REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wb5_1_A DATA FIRST_RESID 40 DATA SEQUENCE QVLVPNLNPT PENLEVVGDG FKITSSINLV GEEEADENAV NALREFLTAN DATA SEQUENCE NIEINSENDP NSTTLIIGEV DDDIPELDEA LNGTTAENLK EEGYALVSND DATA SEQUENCE GKIAIEGKDG DGTFYGVQTF KQLVKESNIP EVNITDYPTV SARGIVEGFY DATA SEQUENCE GTPWTHQDRL DQIKFYGENK LNTYIYAPKD DPYHREKWRE PYPESEMQRM DATA SEQUENCE QELINASAEN KVDFVFGISP GIDIRFDGDA GEEDFNHLIT KAESLYDMGV DATA SEQUENCE RSFAIYWDDI QDKSAAKHAQ VLNRFNEEFV KAKGDVKPLI TVPTEYDTGA DATA SEQUENCE MVSNGQPRAY TRIFAETVDP SIEVMWTGPG VVTNEIPLSD AQLISGIYDR DATA SEQUENCE NMAVWWNYPV TDYFKGKLAL GPMHGLDKGL NQYVDFFTVN PMEHAELSKI DATA SEQUENCE SIHTAADYSW NMDNYDYDKA WNRAIDMLYG DLAEDMKVFA NHSTRMDNKT DATA SEQUENCE WAKSGREDAP ELRAKMDELW NKLSSKEDAS ALIEELYGEF ARMEEACNNL DATA SEQUENCE KANLPEVALE ECSRQLDELI TLAQGDKASL DMIVAQLNED TEAYESAKEI DATA SEQUENCE AQNKLNTALS SFAVISEKVA QSFIQEALSF DLTLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 Q HA 0.000 nan 4.340 nan 0.000 0.214 40 Q C 0.000 176.004 176.000 0.006 0.000 1.003 40 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 40 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 41 V N 0.169 120.082 119.914 -0.002 0.000 2.623 41 V HA 0.632 4.749 4.120 -0.005 0.000 0.304 41 V C -0.983 175.096 176.094 -0.024 0.000 1.054 41 V CA -0.645 61.644 62.300 -0.019 0.000 0.882 41 V CB 1.603 33.403 31.823 -0.038 0.000 1.002 41 V HN 0.534 nan 8.190 nan 0.000 0.424 42 L N 5.430 126.639 121.223 -0.023 0.000 2.452 42 L HA 0.429 4.766 4.340 -0.005 0.000 0.267 42 L C 0.215 177.067 176.870 -0.030 0.000 1.188 42 L CA -0.234 54.593 54.840 -0.021 0.000 0.821 42 L CB 1.042 43.091 42.059 -0.017 0.000 1.102 42 L HN 0.559 nan 8.230 nan 0.000 0.470 43 V N 2.325 122.225 119.914 -0.023 0.000 2.508 43 V HA 0.170 4.287 4.120 -0.005 0.000 0.281 43 V C -1.778 174.300 176.094 -0.026 0.000 1.041 43 V CA -1.238 61.046 62.300 -0.027 0.000 1.016 43 V CB 0.303 32.117 31.823 -0.015 0.000 0.984 43 V HN 0.666 nan 8.190 nan 0.000 0.478 44 P HA 0.236 nan 4.420 nan 0.000 0.276 44 P C -0.290 176.998 177.300 -0.020 0.000 1.244 44 P CA -0.770 62.311 63.100 -0.031 0.000 0.801 44 P CB 0.353 32.024 31.700 -0.047 0.000 1.006 45 N N 0.896 119.592 118.700 -0.007 0.000 2.292 45 N HA -0.012 4.725 4.740 -0.005 0.000 0.258 45 N C -0.465 175.050 175.510 0.008 0.000 1.261 45 N CA 0.713 53.770 53.050 0.012 0.000 0.845 45 N CB -0.155 38.348 38.487 0.027 0.000 1.064 45 N HN 0.309 nan 8.380 nan 0.000 0.471 46 L N 2.043 123.273 121.223 0.011 0.000 2.365 46 L HA 0.441 4.778 4.340 -0.005 0.000 0.273 46 L C -0.025 176.837 176.870 -0.014 0.000 1.000 46 L CA -0.802 54.028 54.840 -0.017 0.000 0.819 46 L CB 1.765 43.806 42.059 -0.030 0.000 1.284 46 L HN 0.433 nan 8.230 nan 0.000 0.418 47 N N 2.520 121.174 118.700 -0.077 0.000 2.371 47 N HA 0.513 5.249 4.740 -0.005 0.000 0.291 47 N C -2.778 172.541 175.510 -0.317 0.000 1.053 47 N CA -1.328 51.622 53.050 -0.167 0.000 0.870 47 N CB 2.865 41.208 38.487 -0.240 0.000 1.503 47 N HN 0.137 nan 8.380 nan 0.000 0.485 48 P HA 0.146 nan 4.420 nan 0.000 0.275 48 P C -0.709 176.502 177.300 -0.148 0.000 1.270 48 P CA -0.215 62.719 63.100 -0.276 0.000 0.791 48 P CB 0.361 31.795 31.700 -0.444 0.000 1.089 49 T N 2.213 116.768 114.554 0.001 0.000 2.752 49 T HA 0.258 4.605 4.350 -0.005 0.000 0.295 49 T C -2.220 172.532 174.700 0.085 0.000 0.923 49 T CA -0.970 61.154 62.100 0.041 0.000 1.112 49 T CB -0.416 68.494 68.868 0.070 0.000 0.884 49 T HN 0.272 nan 8.240 nan 0.000 0.525 50 P HA 0.156 nan 4.420 nan 0.000 0.269 50 P C 0.873 178.205 177.300 0.053 0.000 1.209 50 P CA -0.258 62.914 63.100 0.121 0.000 0.776 50 P CB 0.745 32.494 31.700 0.082 0.000 0.876 51 E N 2.326 122.512 120.200 -0.023 0.000 2.038 51 E HA -0.156 4.190 4.350 -0.005 0.000 0.195 51 E C 0.006 176.563 176.600 -0.071 0.000 1.000 51 E CA 1.755 58.049 56.400 -0.177 0.000 0.803 51 E CB -0.126 29.249 29.700 -0.542 0.000 0.750 51 E HN 0.400 nan 8.360 nan 0.000 0.448 52 N N -0.205 118.474 118.700 -0.035 0.000 2.399 52 N HA 0.366 5.102 4.740 -0.005 0.000 0.284 52 N C -1.388 174.123 175.510 0.003 0.000 1.025 52 N CA -0.439 52.608 53.050 -0.005 0.000 0.885 52 N CB 2.048 40.546 38.487 0.017 0.000 1.339 52 N HN 0.089 nan 8.380 nan 0.000 0.487 53 L N 0.944 122.173 121.223 0.010 0.000 2.543 53 L HA 0.466 4.803 4.340 -0.005 0.000 0.265 53 L C -1.299 175.581 176.870 0.017 0.000 0.945 53 L CA -0.306 54.544 54.840 0.017 0.000 0.869 53 L CB 1.995 44.066 42.059 0.020 0.000 1.294 53 L HN 0.457 nan 8.230 nan 0.000 0.405 54 E N 2.989 123.202 120.200 0.021 0.000 2.331 54 E HA 0.428 4.774 4.350 -0.005 0.000 0.275 54 E C -1.326 175.289 176.600 0.025 0.000 0.895 54 E CA -0.906 55.506 56.400 0.020 0.000 0.753 54 E CB 2.821 32.532 29.700 0.018 0.000 1.216 54 E HN 0.381 nan 8.360 nan 0.000 0.434 55 V N 2.910 122.837 119.914 0.022 0.000 2.479 55 V HA 0.043 4.160 4.120 -0.005 0.000 0.281 55 V C 0.720 176.832 176.094 0.030 0.000 1.031 55 V CA 0.056 62.371 62.300 0.026 0.000 1.038 55 V CB 0.507 32.341 31.823 0.019 0.000 0.981 55 V HN 0.569 nan 8.190 nan 0.000 0.478 56 V N 2.059 121.998 119.914 0.041 0.000 2.841 56 V HA 0.899 5.015 4.120 -0.005 0.000 0.363 56 V C 0.278 176.405 176.094 0.055 0.000 1.330 56 V CA 0.461 62.786 62.300 0.043 0.000 1.207 56 V CB 0.106 31.955 31.823 0.042 0.000 1.318 56 V HN 1.075 nan 8.190 nan 0.000 0.603 57 G N -0.469 108.366 108.800 0.058 0.000 2.356 57 G HA2 0.381 4.338 3.960 -0.005 0.000 0.294 57 G HA3 0.381 4.338 3.960 -0.005 0.000 0.294 57 G C -0.965 173.977 174.900 0.070 0.000 1.423 57 G CA 0.078 45.224 45.100 0.076 0.000 0.806 57 G HN -0.031 nan 8.290 nan 0.000 0.527 58 D N -0.197 120.254 120.400 0.085 0.000 2.339 58 D HA 0.357 4.994 4.640 -0.005 0.000 0.217 58 D C 1.567 177.911 176.300 0.073 0.000 1.050 58 D CA 1.468 55.509 54.000 0.068 0.000 0.856 58 D CB 0.569 41.408 40.800 0.065 0.000 0.922 58 D HN 1.345 nan 8.370 nan 0.000 0.518 59 G N 1.258 110.130 108.800 0.120 0.000 2.796 59 G HA2 -0.055 3.901 3.960 -0.005 0.000 0.226 59 G HA3 -0.055 3.901 3.960 -0.005 0.000 0.226 59 G C -0.424 174.580 174.900 0.174 0.000 1.381 59 G CA -0.287 44.835 45.100 0.037 0.000 0.867 59 G HN 0.319 nan 8.290 nan 0.000 0.552 60 F N -2.951 117.015 119.950 0.026 0.000 2.793 60 F HA 0.762 5.285 4.527 -0.005 0.000 0.316 60 F C -0.732 175.085 175.800 0.030 0.000 1.147 60 F CA -0.841 57.175 58.000 0.026 0.000 0.930 60 F CB 1.153 40.172 39.000 0.031 0.000 1.277 60 F HN 0.745 nan 8.300 nan 0.000 0.443 61 K N 2.362 122.913 120.400 0.251 0.000 2.174 61 K HA 0.659 4.976 4.320 -0.005 0.000 0.275 61 K C -1.003 175.764 176.600 0.279 0.000 1.015 61 K CA -0.490 55.889 56.287 0.152 0.000 0.933 61 K CB 0.899 33.458 32.500 0.099 0.000 1.025 61 K HN 0.747 nan 8.250 nan 0.000 0.463 62 I N 4.028 124.708 120.570 0.183 0.000 2.395 62 I HA 0.045 4.211 4.170 -0.005 0.000 0.289 62 I C 0.622 176.820 176.117 0.134 0.000 1.023 62 I CA -0.498 60.930 61.300 0.214 0.000 1.350 62 I CB 1.463 39.585 38.000 0.204 0.000 1.409 62 I HN 0.754 nan 8.210 nan 0.000 0.507 63 T N 1.527 116.156 114.554 0.124 0.000 2.860 63 T HA 0.063 4.410 4.350 -0.005 0.000 0.299 63 T C 1.288 176.023 174.700 0.058 0.000 1.045 63 T CA -0.763 61.384 62.100 0.078 0.000 1.071 63 T CB 0.961 69.868 68.868 0.065 0.000 0.985 63 T HN 0.604 nan 8.240 nan 0.000 0.537 64 S N 0.874 116.596 115.700 0.037 0.000 2.444 64 S HA -0.072 4.395 4.470 -0.005 0.000 0.244 64 S C 0.855 175.471 174.600 0.027 0.000 1.025 64 S CA 1.084 59.298 58.200 0.023 0.000 0.995 64 S CB -0.246 62.962 63.200 0.014 0.000 0.781 64 S HN 0.748 nan 8.310 nan 0.000 0.496 65 S N 0.205 115.927 115.700 0.038 0.000 2.575 65 S HA 0.622 5.089 4.470 -0.005 0.000 0.278 65 S C -0.711 173.920 174.600 0.051 0.000 1.139 65 S CA -0.928 57.294 58.200 0.037 0.000 0.954 65 S CB 1.024 64.240 63.200 0.026 0.000 1.054 65 S HN 0.273 nan 8.310 nan 0.000 0.483 66 I N 1.180 121.784 120.570 0.057 0.000 2.863 66 I HA 0.620 4.787 4.170 -0.005 0.000 0.311 66 I C -0.224 175.916 176.117 0.039 0.000 1.026 66 I CA -0.936 60.402 61.300 0.062 0.000 1.077 66 I CB 0.741 38.796 38.000 0.093 0.000 1.262 66 I HN 0.349 nan 8.210 nan 0.000 0.461 67 N N 2.780 121.499 118.700 0.031 0.000 2.422 67 N HA 0.304 5.040 4.740 -0.005 0.000 0.264 67 N C -1.067 174.448 175.510 0.008 0.000 1.063 67 N CA -0.332 52.727 53.050 0.016 0.000 0.959 67 N CB 1.644 40.136 38.487 0.008 0.000 1.087 67 N HN 0.512 nan 8.380 nan 0.000 0.483 68 L N 3.653 124.879 121.223 0.004 0.000 2.257 68 L HA 0.350 4.686 4.340 -0.005 0.000 0.290 68 L C -0.863 176.002 176.870 -0.008 0.000 1.044 68 L CA -0.467 54.369 54.840 -0.005 0.000 0.810 68 L CB 1.035 43.094 42.059 -0.001 0.000 1.193 68 L HN 0.206 nan 8.230 nan 0.000 0.425 69 V N 4.806 124.712 119.914 -0.015 0.000 2.577 69 V HA 0.732 4.848 4.120 -0.005 0.000 0.303 69 V C 0.668 176.752 176.094 -0.015 0.000 1.042 69 V CA 0.198 62.491 62.300 -0.012 0.000 0.872 69 V CB 1.104 32.921 31.823 -0.009 0.000 0.998 69 V HN 0.874 nan 8.190 nan 0.000 0.423 70 G N 4.027 112.821 108.800 -0.010 0.000 2.238 70 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.217 70 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.217 70 G C 0.543 175.438 174.900 -0.007 0.000 0.996 70 G CA 0.302 45.398 45.100 -0.008 0.000 0.632 70 G HN 0.757 nan 8.290 nan 0.000 0.503 71 E N 1.268 121.463 120.200 -0.009 0.000 2.233 71 E HA -0.108 4.239 4.350 -0.005 0.000 0.199 71 E C 1.975 178.574 176.600 -0.000 0.000 1.004 71 E CA 1.582 57.979 56.400 -0.005 0.000 0.819 71 E CB -0.113 29.585 29.700 -0.003 0.000 0.738 71 E HN 0.551 nan 8.360 nan 0.000 0.478 72 E N 0.443 120.643 120.200 -0.000 0.000 2.112 72 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 72 E C 1.690 178.292 176.600 0.003 0.000 0.979 72 E CA 1.030 57.431 56.400 0.002 0.000 0.814 72 E CB -0.033 29.668 29.700 0.001 0.000 0.762 72 E HN 0.322 nan 8.360 nan 0.000 0.460 73 E N 0.734 120.936 120.200 0.003 0.000 2.110 73 E HA 0.221 4.567 4.350 -0.005 0.000 0.193 73 E C 0.558 177.162 176.600 0.006 0.000 0.950 73 E CA 0.585 56.988 56.400 0.005 0.000 0.840 73 E CB -0.295 29.409 29.700 0.005 0.000 0.809 73 E HN 0.161 nan 8.360 nan 0.000 0.465 74 A N 1.620 124.443 122.820 0.005 0.000 2.615 74 A HA -0.119 4.198 4.320 -0.005 0.000 0.230 74 A C 0.056 177.646 177.584 0.009 0.000 1.062 74 A CA 0.349 52.390 52.037 0.006 0.000 0.758 74 A CB -0.346 18.654 19.000 -0.001 0.000 0.995 74 A HN 0.263 nan 8.150 nan 0.000 0.511 75 D N 0.234 120.642 120.400 0.013 0.000 2.648 75 D HA -0.020 4.617 4.640 -0.005 0.000 0.229 75 D C 1.173 177.483 176.300 0.016 0.000 1.119 75 D CA 1.138 55.145 54.000 0.013 0.000 0.850 75 D CB 0.481 41.292 40.800 0.017 0.000 1.169 75 D HN 0.672 nan 8.370 nan 0.000 0.489 76 E N 2.963 123.167 120.200 0.007 0.000 2.049 76 E HA -0.325 4.022 4.350 -0.005 0.000 0.198 76 E C 1.146 177.761 176.600 0.025 0.000 1.007 76 E CA 2.175 58.581 56.400 0.009 0.000 0.809 76 E CB 0.001 29.699 29.700 -0.003 0.000 0.749 76 E HN 0.711 nan 8.360 nan 0.000 0.450 77 N N -0.456 118.257 118.700 0.020 0.000 2.270 77 N HA -0.072 4.665 4.740 -0.005 0.000 0.181 77 N C 1.698 177.334 175.510 0.210 0.000 1.016 77 N CA 0.749 53.834 53.050 0.059 0.000 0.870 77 N CB -0.124 38.319 38.487 -0.075 0.000 0.979 77 N HN 0.241 nan 8.380 nan 0.000 0.431 78 A N 0.562 123.496 122.820 0.190 0.000 1.969 78 A HA -0.055 4.262 4.320 -0.005 0.000 0.218 78 A C 2.285 179.903 177.584 0.057 0.000 1.169 78 A CA 1.009 53.150 52.037 0.173 0.000 0.635 78 A CB -0.472 18.578 19.000 0.082 0.000 0.810 78 A HN 0.105 nan 8.150 nan 0.000 0.445 79 V N 1.060 121.004 119.914 0.049 0.000 2.407 79 V HA -0.192 3.924 4.120 -0.005 0.000 0.245 79 V C 2.069 178.188 176.094 0.041 0.000 1.041 79 V CA 1.812 64.128 62.300 0.025 0.000 1.040 79 V CB -0.782 31.050 31.823 0.016 0.000 0.671 79 V HN 0.612 nan 8.190 nan 0.000 0.455 80 N N 0.910 119.645 118.700 0.057 0.000 2.289 80 N HA -0.122 4.614 4.740 -0.005 0.000 0.184 80 N C 1.833 177.388 175.510 0.075 0.000 1.016 80 N CA 1.465 54.551 53.050 0.060 0.000 0.872 80 N CB -0.125 38.395 38.487 0.056 0.000 0.973 80 N HN 0.506 nan 8.380 nan 0.000 0.433 81 A N 1.327 124.199 122.820 0.087 0.000 1.929 81 A HA -0.026 4.290 4.320 -0.005 0.000 0.216 81 A C 2.232 179.853 177.584 0.061 0.000 1.176 81 A CA 0.540 52.613 52.037 0.061 0.000 0.628 81 A CB -0.439 18.548 19.000 -0.021 0.000 0.816 81 A HN 0.152 nan 8.150 nan 0.000 0.444 82 L N 0.180 121.431 121.223 0.047 0.000 1.994 82 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 82 L C 2.442 179.404 176.870 0.153 0.000 1.071 82 L CA 1.947 56.844 54.840 0.095 0.000 0.745 82 L CB -0.672 41.396 42.059 0.015 0.000 0.892 82 L HN 0.347 nan 8.230 nan 0.000 0.431 83 R N -0.347 120.208 120.500 0.092 0.000 2.105 83 R HA -0.172 4.165 4.340 -0.005 0.000 0.239 83 R C 2.032 178.381 176.300 0.080 0.000 1.135 83 R CA 1.737 57.883 56.100 0.077 0.000 0.967 83 R CB -0.433 29.895 30.300 0.047 0.000 0.861 83 R HN 0.599 nan 8.270 nan 0.000 0.442 84 E N 0.058 120.314 120.200 0.094 0.000 2.047 84 E HA -0.194 4.152 4.350 -0.005 0.000 0.191 84 E C 1.788 178.444 176.600 0.094 0.000 0.987 84 E CA 0.972 57.419 56.400 0.079 0.000 0.799 84 E CB -0.274 29.475 29.700 0.081 0.000 0.752 84 E HN 0.244 nan 8.360 nan 0.000 0.449 85 F N 1.903 121.863 119.950 0.017 0.000 2.102 85 F HA -0.213 4.311 4.527 -0.006 0.000 0.298 85 F C 2.016 177.835 175.800 0.032 0.000 1.105 85 F CA 1.013 59.024 58.000 0.019 0.000 1.239 85 F CB -0.145 38.879 39.000 0.041 0.000 0.991 85 F HN -0.076 nan 8.300 nan 0.000 0.474 86 L N 0.475 121.760 121.223 0.103 0.000 1.970 86 L HA -0.233 4.104 4.340 -0.005 0.000 0.212 86 L C 2.534 179.354 176.870 -0.084 0.000 1.071 86 L CA 2.356 57.204 54.840 0.014 0.000 0.751 86 L CB -1.769 40.355 42.059 0.109 0.000 0.889 86 L HN 0.198 nan 8.230 nan 0.000 0.432 87 T N -0.142 114.389 114.554 -0.039 0.000 2.516 87 T HA -0.323 4.024 4.350 -0.005 0.000 0.261 87 T C 1.829 176.465 174.700 -0.107 0.000 1.130 87 T CA 2.127 64.195 62.100 -0.052 0.000 1.193 87 T CB -0.698 68.156 68.868 -0.024 0.000 0.864 87 T HN 0.474 nan 8.240 nan 0.000 0.410 88 A N 1.207 123.952 122.820 -0.125 0.000 2.067 88 A HA -0.231 4.086 4.320 -0.005 0.000 0.224 88 A C 1.824 179.278 177.584 -0.216 0.000 1.172 88 A CA 2.275 54.219 52.037 -0.154 0.000 0.662 88 A CB -0.844 18.067 19.000 -0.148 0.000 0.814 88 A HN 0.705 nan 8.150 nan 0.000 0.468 89 N N -0.506 118.011 118.700 -0.305 0.000 2.238 89 N HA 0.097 4.834 4.740 -0.005 0.000 0.222 89 N C -0.652 174.748 175.510 -0.184 0.000 1.133 89 N CA -0.049 52.812 53.050 -0.315 0.000 0.854 89 N CB 0.181 38.319 38.487 -0.582 0.000 1.041 89 N HN 0.395 nan 8.380 nan 0.000 0.510 90 N N 0.851 119.475 118.700 -0.126 0.000 2.738 90 N HA -0.192 4.544 4.740 -0.005 0.000 0.249 90 N C -1.092 174.385 175.510 -0.055 0.000 1.047 90 N CA 0.819 53.824 53.050 -0.075 0.000 0.707 90 N CB -1.064 37.386 38.487 -0.063 0.000 0.937 90 N HN 0.386 nan 8.380 nan 0.000 0.545 91 I N 0.626 121.165 120.570 -0.052 0.000 2.493 91 I HA 0.141 4.308 4.170 -0.005 0.000 0.279 91 I C 0.264 176.386 176.117 0.008 0.000 1.045 91 I CA -0.577 60.716 61.300 -0.011 0.000 1.106 91 I CB 1.758 39.759 38.000 0.002 0.000 1.216 91 I HN -0.082 nan 8.210 nan 0.000 0.459 92 E N 5.492 125.700 120.200 0.013 0.000 2.366 92 E HA 0.407 4.754 4.350 -0.005 0.000 0.266 92 E C -0.649 175.967 176.600 0.028 0.000 1.051 92 E CA -0.119 56.291 56.400 0.016 0.000 0.884 92 E CB 1.047 30.753 29.700 0.011 0.000 1.006 92 E HN 0.371 nan 8.360 nan 0.000 0.417 93 I N 3.922 124.506 120.570 0.024 0.000 2.312 93 I HA 0.148 4.315 4.170 -0.005 0.000 0.291 93 I C 0.047 176.174 176.117 0.017 0.000 1.031 93 I CA -0.659 60.656 61.300 0.024 0.000 1.293 93 I CB 0.744 38.756 38.000 0.022 0.000 1.403 93 I HN 0.318 nan 8.210 nan 0.000 0.484 94 N N 4.035 122.745 118.700 0.017 0.000 2.447 94 N HA -0.019 4.717 4.740 -0.005 0.000 0.263 94 N C 1.143 176.658 175.510 0.009 0.000 1.226 94 N CA 0.116 53.174 53.050 0.013 0.000 0.906 94 N CB 0.978 39.472 38.487 0.013 0.000 1.060 94 N HN 0.599 nan 8.380 nan 0.000 0.468 95 S N 1.201 116.905 115.700 0.007 0.000 2.474 95 S HA -0.036 4.431 4.470 -0.005 0.000 0.235 95 S C -0.019 174.584 174.600 0.004 0.000 0.997 95 S CA 0.687 58.890 58.200 0.005 0.000 0.949 95 S CB 0.006 63.209 63.200 0.004 0.000 0.766 95 S HN 0.699 nan 8.310 nan 0.000 0.517 96 E N -0.831 119.372 120.200 0.004 0.000 2.411 96 E HA 0.316 4.663 4.350 -0.005 0.000 0.279 96 E C -0.564 176.039 176.600 0.004 0.000 1.132 96 E CA -0.851 55.551 56.400 0.003 0.000 0.876 96 E CB 0.100 29.802 29.700 0.002 0.000 1.335 96 E HN -0.109 nan 8.360 nan 0.000 0.436 97 N N 0.779 119.480 118.700 0.002 0.000 2.453 97 N HA -0.146 4.590 4.740 -0.005 0.000 0.207 97 N C 0.221 175.733 175.510 0.003 0.000 1.145 97 N CA 0.979 54.030 53.050 0.002 0.000 0.742 97 N CB -0.238 38.248 38.487 -0.000 0.000 0.771 97 N HN 0.495 nan 8.380 nan 0.000 0.316 98 D N 0.843 121.243 120.400 0.001 0.000 2.174 98 D HA 0.103 4.740 4.640 -0.005 0.000 0.245 98 D C -1.604 174.698 176.300 0.003 0.000 1.301 98 D CA -0.222 53.779 54.000 0.001 0.000 0.959 98 D CB -0.939 39.859 40.800 -0.003 0.000 1.231 98 D HN 0.203 nan 8.370 nan 0.000 0.535 99 P HA -0.005 nan 4.420 nan 0.000 0.278 99 P C 0.178 177.477 177.300 -0.002 0.000 1.268 99 P CA 0.199 63.299 63.100 -0.000 0.000 0.813 99 P CB 0.130 31.831 31.700 0.001 0.000 1.180 100 N N -3.553 115.142 118.700 -0.008 0.000 2.810 100 N HA -0.234 4.502 4.740 -0.005 0.000 0.231 100 N C -0.046 175.462 175.510 -0.003 0.000 0.910 100 N CA 1.541 54.585 53.050 -0.010 0.000 1.154 100 N CB -1.686 36.799 38.487 -0.003 0.000 1.052 100 N HN 0.235 nan 8.380 nan 0.000 0.619 101 S N 0.185 115.888 115.700 0.006 0.000 2.542 101 S HA -0.013 4.454 4.470 -0.005 0.000 0.287 101 S C 0.622 175.234 174.600 0.020 0.000 1.315 101 S CA 0.256 58.468 58.200 0.020 0.000 1.037 101 S CB 0.457 63.669 63.200 0.020 0.000 0.822 101 S HN 0.190 nan 8.310 nan 0.000 0.513 102 T N 3.203 117.789 114.554 0.053 0.000 2.919 102 T HA 0.222 4.569 4.350 -0.005 0.000 0.302 102 T C 0.173 174.911 174.700 0.062 0.000 1.031 102 T CA 0.066 62.212 62.100 0.076 0.000 1.127 102 T CB 0.386 69.367 68.868 0.187 0.000 0.952 102 T HN 0.553 nan 8.240 nan 0.000 0.540 103 T N 4.650 119.228 114.554 0.041 0.000 2.770 103 T HA 0.461 4.808 4.350 -0.005 0.000 0.297 103 T C -0.386 174.334 174.700 0.033 0.000 0.997 103 T CA -0.505 61.608 62.100 0.021 0.000 0.949 103 T CB 0.267 69.130 68.868 -0.007 0.000 0.941 103 T HN 0.355 nan 8.240 nan 0.000 0.457 104 L N 5.318 126.546 121.223 0.010 0.000 2.313 104 L HA 0.683 5.019 4.340 -0.005 0.000 0.283 104 L C -1.269 175.567 176.870 -0.055 0.000 1.013 104 L CA -0.957 53.857 54.840 -0.044 0.000 0.816 104 L CB 0.850 42.847 42.059 -0.103 0.000 1.236 104 L HN 0.627 nan 8.230 nan 0.000 0.419 105 I N 6.035 126.568 120.570 -0.062 0.000 2.533 105 I HA 0.503 4.670 4.170 -0.005 0.000 0.290 105 I C -0.846 175.241 176.117 -0.051 0.000 1.056 105 I CA -0.339 60.936 61.300 -0.041 0.000 1.057 105 I CB 2.345 40.335 38.000 -0.016 0.000 1.240 105 I HN 0.481 nan 8.210 nan 0.000 0.423 106 I N 4.213 124.757 120.570 -0.042 0.000 2.752 106 I HA 0.877 5.043 4.170 -0.005 0.000 0.295 106 I C -0.535 175.574 176.117 -0.014 0.000 1.219 106 I CA 0.041 61.316 61.300 -0.041 0.000 1.030 106 I CB 2.194 40.151 38.000 -0.072 0.000 1.259 106 I HN 0.783 nan 8.210 nan 0.000 0.423 107 G N 4.892 113.694 108.800 0.003 0.000 2.313 107 G HA2 0.241 4.198 3.960 -0.005 0.000 0.296 107 G HA3 0.241 4.198 3.960 -0.005 0.000 0.296 107 G C -1.470 173.450 174.900 0.033 0.000 1.356 107 G CA -0.632 44.476 45.100 0.015 0.000 0.833 107 G HN 0.549 nan 8.290 nan 0.000 0.552 108 E N -1.585 118.635 120.200 0.034 0.000 4.616 108 E HA 0.514 4.861 4.350 -0.005 0.000 0.487 108 E C 1.824 178.450 176.600 0.043 0.000 1.290 108 E CA 0.789 57.216 56.400 0.046 0.000 3.081 108 E CB 0.246 29.969 29.700 0.039 0.000 1.792 108 E HN 1.040 nan 8.360 nan 0.000 0.672 109 V N -3.131 116.806 119.914 0.039 0.000 3.371 109 V HA 0.100 4.216 4.120 -0.005 0.000 0.246 109 V C 1.025 177.133 176.094 0.023 0.000 1.303 109 V CA 0.343 62.661 62.300 0.031 0.000 1.156 109 V CB -0.263 31.579 31.823 0.032 0.000 0.929 109 V HN 0.305 nan 8.190 nan 0.000 0.459 110 D N 1.537 121.951 120.400 0.023 0.000 2.240 110 D HA -0.180 4.456 4.640 -0.005 0.000 0.204 110 D C 0.315 176.625 176.300 0.017 0.000 1.018 110 D CA 1.827 55.839 54.000 0.019 0.000 0.887 110 D CB -0.926 39.886 40.800 0.020 0.000 1.087 110 D HN 0.495 nan 8.370 nan 0.000 0.464 111 D N 1.549 121.960 120.400 0.018 0.000 2.860 111 D HA -0.090 4.547 4.640 -0.005 0.000 0.210 111 D C 0.115 176.424 176.300 0.015 0.000 1.139 111 D CA 1.249 55.258 54.000 0.015 0.000 0.821 111 D CB 0.403 41.213 40.800 0.017 0.000 1.196 111 D HN 0.276 nan 8.370 nan 0.000 0.522 112 D N 1.995 122.402 120.400 0.012 0.000 2.319 112 D HA 0.331 4.967 4.640 -0.005 0.000 0.237 112 D C -1.357 174.949 176.300 0.009 0.000 1.353 112 D CA -0.449 53.558 54.000 0.011 0.000 0.992 112 D CB 0.090 40.896 40.800 0.010 0.000 1.368 112 D HN 0.152 nan 8.370 nan 0.000 0.564 113 I N 4.233 124.808 120.570 0.009 0.000 2.740 113 I HA 0.429 4.595 4.170 -0.005 0.000 0.303 113 I C -1.595 174.526 176.117 0.007 0.000 1.044 113 I CA -2.332 58.972 61.300 0.007 0.000 1.064 113 I CB 2.538 40.541 38.000 0.006 0.000 1.249 113 I HN 0.133 nan 8.210 nan 0.000 0.433 114 P HA -0.012 nan 4.420 nan 0.000 0.214 114 P C 0.864 178.167 177.300 0.004 0.000 1.162 114 P CA 1.047 64.150 63.100 0.004 0.000 0.871 114 P CB 0.222 31.923 31.700 0.003 0.000 0.783 115 E N -0.309 119.892 120.200 0.003 0.000 2.160 115 E HA -0.168 4.179 4.350 -0.005 0.000 0.195 115 E C 1.888 178.492 176.600 0.006 0.000 0.991 115 E CA 0.677 57.079 56.400 0.002 0.000 0.810 115 E CB -1.126 28.574 29.700 -0.001 0.000 0.742 115 E HN 0.054 nan 8.360 nan 0.000 0.466 116 L N 1.269 122.496 121.223 0.007 0.000 1.989 116 L HA -0.219 4.117 4.340 -0.005 0.000 0.211 116 L C 1.419 178.299 176.870 0.016 0.000 1.071 116 L CA 2.043 56.890 54.840 0.013 0.000 0.749 116 L CB -0.686 41.382 42.059 0.015 0.000 0.890 116 L HN 0.022 nan 8.230 nan 0.000 0.431 117 D N -0.699 119.709 120.400 0.014 0.000 2.092 117 D HA -0.169 4.467 4.640 -0.005 0.000 0.193 117 D C 2.111 178.419 176.300 0.013 0.000 0.994 117 D CA 1.398 55.407 54.000 0.014 0.000 0.828 117 D CB -0.121 40.686 40.800 0.011 0.000 0.963 117 D HN 0.402 nan 8.370 nan 0.000 0.450 118 E N 0.930 121.136 120.200 0.010 0.000 2.085 118 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 118 E C 2.125 178.731 176.600 0.011 0.000 0.994 118 E CA 1.038 57.443 56.400 0.008 0.000 0.801 118 E CB -0.526 29.177 29.700 0.004 0.000 0.743 118 E HN 0.257 nan 8.360 nan 0.000 0.453 119 A N 2.006 124.833 122.820 0.012 0.000 1.859 119 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 119 A C 2.504 180.104 177.584 0.027 0.000 1.198 119 A CA 1.761 53.808 52.037 0.017 0.000 0.629 119 A CB -1.034 17.977 19.000 0.018 0.000 0.830 119 A HN 0.199 nan 8.150 nan 0.000 0.446 120 L N -0.850 120.390 121.223 0.029 0.000 2.043 120 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 120 L C 1.322 178.209 176.870 0.029 0.000 1.075 120 L CA 1.297 56.157 54.840 0.034 0.000 0.752 120 L CB -0.862 41.216 42.059 0.032 0.000 0.891 120 L HN 0.738 nan 8.230 nan 0.000 0.432 121 N N -0.104 118.609 118.700 0.022 0.000 2.696 121 N HA -0.231 4.506 4.740 -0.005 0.000 0.256 121 N C 0.678 176.198 175.510 0.018 0.000 1.031 121 N CA 0.375 53.436 53.050 0.018 0.000 0.730 121 N CB -0.769 37.729 38.487 0.018 0.000 0.894 121 N HN 0.706 nan 8.380 nan 0.000 0.544 122 G N -1.089 107.720 108.800 0.016 0.000 2.541 122 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.201 122 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.201 122 G C 0.049 174.958 174.900 0.015 0.000 1.026 122 G CA 0.333 45.441 45.100 0.014 0.000 0.687 122 G HN 0.989 nan 8.290 nan 0.000 0.492 123 T N -0.201 114.365 114.554 0.019 0.000 2.882 123 T HA 0.632 4.979 4.350 -0.005 0.000 0.287 123 T C -0.189 174.523 174.700 0.020 0.000 0.992 123 T CA 0.524 62.635 62.100 0.019 0.000 1.076 123 T CB 2.447 71.329 68.868 0.025 0.000 0.961 123 T HN 0.942 nan 8.240 nan 0.000 0.490 124 T N -0.170 114.392 114.554 0.014 0.000 2.900 124 T HA 0.598 4.944 4.350 -0.005 0.000 0.303 124 T C 0.119 174.825 174.700 0.011 0.000 1.142 124 T CA -0.325 61.784 62.100 0.015 0.000 1.007 124 T CB 1.278 70.151 68.868 0.009 0.000 1.156 124 T HN 0.858 nan 8.240 nan 0.000 0.490 125 A N 2.301 125.135 122.820 0.024 0.000 2.507 125 A HA 0.353 4.670 4.320 -0.005 0.000 0.270 125 A C 1.390 178.980 177.584 0.010 0.000 1.318 125 A CA 0.239 52.291 52.037 0.025 0.000 0.924 125 A CB -0.452 18.593 19.000 0.075 0.000 1.061 125 A HN 0.870 nan 8.150 nan 0.000 0.516 126 E N 0.662 120.861 120.200 -0.001 0.000 2.158 126 E HA -0.056 4.290 4.350 -0.005 0.000 0.191 126 E C 0.721 177.303 176.600 -0.029 0.000 0.982 126 E CA 1.284 57.680 56.400 -0.007 0.000 0.823 126 E CB -0.135 29.563 29.700 -0.004 0.000 0.766 126 E HN 0.637 nan 8.360 nan 0.000 0.468 127 N N -0.411 118.258 118.700 -0.051 0.000 2.453 127 N HA 0.255 4.992 4.740 -0.005 0.000 0.270 127 N C -1.213 174.206 175.510 -0.152 0.000 1.195 127 N CA -0.190 52.811 53.050 -0.082 0.000 0.902 127 N CB 0.542 38.985 38.487 -0.073 0.000 1.186 127 N HN 0.013 nan 8.380 nan 0.000 0.510 128 L N 0.036 121.166 121.223 -0.156 0.000 2.301 128 L HA 0.489 4.826 4.340 -0.005 0.000 0.264 128 L C 0.165 176.913 176.870 -0.202 0.000 1.016 128 L CA -1.257 53.413 54.840 -0.283 0.000 0.821 128 L CB 1.604 43.507 42.059 -0.260 0.000 1.346 128 L HN 0.003 nan 8.230 nan 0.000 0.429 129 K N 0.340 120.578 120.400 -0.270 0.000 2.344 129 K HA 0.074 4.391 4.320 -0.005 0.000 0.260 129 K C -0.284 176.306 176.600 -0.018 0.000 0.988 129 K CA -0.306 55.909 56.287 -0.120 0.000 0.909 129 K CB 0.137 32.576 32.500 -0.101 0.000 0.968 129 K HN 0.406 nan 8.250 nan 0.000 0.505 130 E N 1.701 121.911 120.200 0.017 0.000 2.492 130 E HA -0.201 4.145 4.350 -0.005 0.000 0.266 130 E C -0.168 176.507 176.600 0.125 0.000 1.047 130 E CA 0.595 57.038 56.400 0.072 0.000 0.968 130 E CB 0.094 29.836 29.700 0.071 0.000 0.960 130 E HN 0.563 nan 8.360 nan 0.000 0.452 131 E N -1.477 118.853 120.200 0.217 0.000 3.799 131 E HA -0.208 4.138 4.350 -0.005 0.000 0.320 131 E C 0.406 177.298 176.600 0.486 0.000 0.760 131 E CA 0.514 57.154 56.400 0.400 0.000 1.153 131 E CB -1.583 28.367 29.700 0.416 0.000 1.589 131 E HN 0.652 nan 8.360 nan 0.000 0.448 132 G N 0.205 109.202 108.800 0.328 0.000 2.507 132 G HA2 0.474 4.430 3.960 -0.005 0.000 0.271 132 G HA3 0.474 4.430 3.960 -0.005 0.000 0.271 132 G C -0.345 174.816 174.900 0.435 0.000 1.189 132 G CA 0.201 45.511 45.100 0.351 0.000 0.859 132 G HN 0.250 nan 8.290 nan 0.000 0.542 133 Y N -2.073 118.377 120.300 0.249 0.000 2.705 133 Y HA 0.778 5.324 4.550 -0.006 0.000 0.332 133 Y C -0.379 175.617 175.900 0.159 0.000 1.221 133 Y CA -1.452 56.760 58.100 0.186 0.000 1.059 133 Y CB 1.034 39.614 38.460 0.200 0.000 1.298 133 Y HN 0.857 nan 8.280 nan 0.000 0.459 134 A N 1.682 124.585 122.820 0.138 0.000 2.413 134 A HA 0.846 5.163 4.320 -0.005 0.000 0.307 134 A C -2.074 175.636 177.584 0.210 0.000 1.087 134 A CA -0.928 51.136 52.037 0.046 0.000 0.750 134 A CB 1.835 20.862 19.000 0.046 0.000 1.296 134 A HN 1.054 nan 8.150 nan 0.000 0.423 135 L N 1.976 123.292 121.223 0.154 0.000 2.505 135 L HA 0.702 5.039 4.340 -0.005 0.000 0.266 135 L C -1.837 175.106 176.870 0.122 0.000 0.954 135 L CA -0.551 54.398 54.840 0.182 0.000 0.852 135 L CB 2.034 44.258 42.059 0.274 0.000 1.282 135 L HN 0.505 nan 8.230 nan 0.000 0.403 136 V N 2.593 122.573 119.914 0.111 0.000 2.577 136 V HA 0.463 4.580 4.120 -0.005 0.000 0.303 136 V C -0.215 175.960 176.094 0.136 0.000 1.042 136 V CA -0.580 61.783 62.300 0.106 0.000 0.872 136 V CB 2.087 33.958 31.823 0.081 0.000 0.998 136 V HN 0.803 nan 8.190 nan 0.000 0.423 137 S N 2.873 118.674 115.700 0.168 0.000 2.466 137 S HA 0.455 4.922 4.470 -0.005 0.000 0.313 137 S C -0.357 174.420 174.600 0.295 0.000 1.078 137 S CA -0.689 57.670 58.200 0.265 0.000 1.115 137 S CB 0.058 63.399 63.200 0.236 0.000 1.006 137 S HN 0.669 nan 8.310 nan 0.000 0.487 138 N N 2.294 121.122 118.700 0.215 0.000 2.434 138 N HA 0.229 4.965 4.740 -0.005 0.000 0.272 138 N C -0.697 174.810 175.510 -0.005 0.000 1.040 138 N CA -0.394 52.724 53.050 0.114 0.000 0.956 138 N CB 0.936 39.447 38.487 0.040 0.000 1.108 138 N HN 0.691 nan 8.380 nan 0.000 0.481 139 D N 2.205 122.581 120.400 -0.038 0.000 4.812 139 D HA -0.032 4.604 4.640 -0.005 0.000 0.206 139 D C 1.231 177.155 176.300 -0.626 0.000 1.283 139 D CA 2.208 55.981 54.000 -0.379 0.000 0.795 139 D CB -0.409 40.307 40.800 -0.141 0.000 1.274 139 D HN 0.758 nan 8.370 nan 0.000 0.710 140 G N 3.409 111.393 108.800 -1.361 0.000 2.475 140 G HA2 -0.259 3.697 3.960 -0.005 0.000 0.209 140 G HA3 -0.259 3.697 3.960 -0.005 0.000 0.209 140 G C 0.187 174.861 174.900 -0.376 0.000 1.127 140 G CA 0.030 44.676 45.100 -0.756 0.000 0.681 140 G HN 0.589 nan 8.290 nan 0.000 0.517 141 K N 0.372 120.652 120.400 -0.199 0.000 2.144 141 K HA 0.727 5.044 4.320 -0.005 0.000 0.270 141 K C -0.677 176.023 176.600 0.167 0.000 1.005 141 K CA -0.238 56.052 56.287 0.006 0.000 0.932 141 K CB 1.745 34.243 32.500 -0.004 0.000 1.021 141 K HN 0.277 nan 8.250 nan 0.000 0.462 142 I N 1.720 122.370 120.570 0.132 0.000 2.529 142 I HA 0.241 4.408 4.170 -0.005 0.000 0.284 142 I C -1.076 175.060 176.117 0.032 0.000 1.088 142 I CA -0.451 60.927 61.300 0.131 0.000 1.062 142 I CB 2.007 40.080 38.000 0.121 0.000 1.218 142 I HN 0.618 nan 8.210 nan 0.000 0.442 143 A N 7.663 130.512 122.820 0.048 0.000 2.318 143 A HA 0.884 5.200 4.320 -0.005 0.000 0.317 143 A C -0.818 176.789 177.584 0.040 0.000 1.159 143 A CA -0.356 51.698 52.037 0.029 0.000 0.799 143 A CB 0.757 19.783 19.000 0.043 0.000 1.194 143 A HN 0.666 nan 8.150 nan 0.000 0.479 144 I N 2.599 123.178 120.570 0.014 0.000 2.439 144 I HA 0.306 4.473 4.170 -0.005 0.000 0.283 144 I C -0.420 175.734 176.117 0.062 0.000 1.023 144 I CA -0.052 61.276 61.300 0.046 0.000 1.100 144 I CB 1.748 39.724 38.000 -0.040 0.000 1.238 144 I HN 0.857 nan 8.210 nan 0.000 0.445 145 E N 5.837 126.107 120.200 0.117 0.000 2.246 145 E HA 0.728 5.075 4.350 -0.005 0.000 0.266 145 E C -0.787 175.923 176.600 0.183 0.000 0.880 145 E CA -0.856 55.611 56.400 0.112 0.000 0.762 145 E CB 2.054 31.801 29.700 0.079 0.000 1.180 145 E HN 0.516 nan 8.360 nan 0.000 0.416 146 G N 1.928 110.833 108.800 0.175 0.000 2.491 146 G HA2 0.160 4.116 3.960 -0.005 0.000 0.327 146 G HA3 0.160 4.116 3.960 -0.005 0.000 0.327 146 G C 0.223 175.218 174.900 0.158 0.000 1.189 146 G CA -0.715 44.528 45.100 0.239 0.000 0.956 146 G HN 0.586 nan 8.290 nan 0.000 0.491 147 K N -0.839 119.657 120.400 0.160 0.000 2.057 147 K HA -0.045 4.272 4.320 -0.005 0.000 0.206 147 K C 0.260 176.911 176.600 0.086 0.000 1.050 147 K CA 1.655 58.001 56.287 0.100 0.000 0.935 147 K CB 0.053 32.599 32.500 0.077 0.000 0.715 147 K HN 0.740 nan 8.250 nan 0.000 0.439 148 D N -3.593 116.870 120.400 0.105 0.000 2.614 148 D HA 0.183 4.819 4.640 -0.005 0.000 0.264 148 D C 0.942 177.287 176.300 0.075 0.000 1.092 148 D CA -0.470 53.577 54.000 0.079 0.000 1.071 148 D CB 0.121 40.968 40.800 0.078 0.000 1.443 148 D HN -0.065 nan 8.370 nan 0.000 0.528 149 G N -0.427 108.399 108.800 0.043 0.000 2.469 149 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.219 149 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.219 149 G C 0.926 175.828 174.900 0.003 0.000 1.150 149 G CA 1.082 46.194 45.100 0.020 0.000 0.763 149 G HN 0.524 nan 8.290 nan 0.000 0.561 150 D N 0.674 121.071 120.400 -0.005 0.000 2.126 150 D HA -0.132 4.505 4.640 -0.005 0.000 0.190 150 D C 2.636 178.937 176.300 0.002 0.000 1.001 150 D CA 1.613 55.575 54.000 -0.064 0.000 0.841 150 D CB -0.853 40.009 40.800 0.104 0.000 0.949 150 D HN 0.343 nan 8.370 nan 0.000 0.446 151 G N -0.386 108.544 108.800 0.217 0.000 2.443 151 G HA2 -0.183 3.773 3.960 -0.005 0.000 0.219 151 G HA3 -0.183 3.773 3.960 -0.005 0.000 0.219 151 G C 1.646 176.666 174.900 0.201 0.000 1.131 151 G CA 1.355 46.684 45.100 0.381 0.000 0.775 151 G HN 0.253 nan 8.290 nan 0.000 0.547 152 T N 0.949 115.567 114.554 0.107 0.000 2.639 152 T HA -0.119 4.228 4.350 -0.005 0.000 0.261 152 T C 1.912 176.583 174.700 -0.047 0.000 1.053 152 T CA 1.036 63.158 62.100 0.038 0.000 1.158 152 T CB -0.489 68.403 68.868 0.040 0.000 0.863 152 T HN 0.202 nan 8.240 nan 0.000 0.413 153 F N 1.375 121.201 119.950 -0.207 0.000 2.063 153 F HA -0.338 4.185 4.527 -0.006 0.000 0.297 153 F C 2.060 177.673 175.800 -0.312 0.000 1.099 153 F CA 1.620 59.447 58.000 -0.288 0.000 1.220 153 F CB -0.582 38.175 39.000 -0.406 0.000 0.972 153 F HN 0.165 nan 8.300 nan 0.000 0.487 154 Y N 0.279 120.533 120.300 -0.077 0.000 2.242 154 Y HA -0.002 4.545 4.550 -0.005 0.000 0.291 154 Y C 2.729 178.164 175.900 -0.774 0.000 1.137 154 Y CA 0.841 58.724 58.100 -0.362 0.000 1.181 154 Y CB -1.533 36.832 38.460 -0.158 0.000 0.989 154 Y HN 0.139 nan 8.280 nan 0.000 0.527 155 G N -0.492 107.842 108.800 -0.777 0.000 2.442 155 G HA2 -0.209 3.747 3.960 -0.005 0.000 0.219 155 G HA3 -0.209 3.747 3.960 -0.005 0.000 0.219 155 G C 1.829 176.502 174.900 -0.378 0.000 1.141 155 G CA 1.342 45.935 45.100 -0.846 0.000 0.763 155 G HN 0.312 nan 8.290 nan 0.000 0.554 156 V N 0.392 120.099 119.914 -0.344 0.000 2.358 156 V HA -0.155 3.961 4.120 -0.005 0.000 0.246 156 V C 2.991 178.904 176.094 -0.302 0.000 1.047 156 V CA 1.744 63.877 62.300 -0.278 0.000 1.035 156 V CB -0.258 31.377 31.823 -0.314 0.000 0.658 156 V HN 0.294 nan 8.190 nan 0.000 0.452 157 Q N -0.115 119.427 119.800 -0.429 0.000 2.135 157 Q HA -0.172 4.164 4.340 -0.005 0.000 0.204 157 Q C 2.331 178.154 176.000 -0.295 0.000 0.981 157 Q CA 2.196 57.768 55.803 -0.385 0.000 0.856 157 Q CB -1.047 27.473 28.738 -0.364 0.000 0.902 157 Q HN 0.633 nan 8.270 nan 0.000 0.425 158 T N 1.241 115.641 114.554 -0.258 0.000 2.821 158 T HA -0.103 4.244 4.350 -0.005 0.000 0.267 158 T C 1.473 176.113 174.700 -0.100 0.000 1.046 158 T CA 0.932 62.943 62.100 -0.149 0.000 1.139 158 T CB -0.408 68.441 68.868 -0.032 0.000 0.871 158 T HN 0.226 nan 8.240 nan 0.000 0.454 159 F N 2.407 122.208 119.950 -0.249 0.000 2.065 159 F HA -0.150 4.374 4.527 -0.005 0.000 0.298 159 F C 2.126 177.680 175.800 -0.411 0.000 1.112 159 F CA 1.427 59.270 58.000 -0.261 0.000 1.212 159 F CB -0.340 38.501 39.000 -0.265 0.000 0.975 159 F HN -0.019 nan 8.300 nan 0.000 0.476 160 K N -0.184 119.836 120.400 -0.632 0.000 2.074 160 K HA -0.250 4.067 4.320 -0.005 0.000 0.209 160 K C 2.072 178.312 176.600 -0.600 0.000 1.048 160 K CA 2.164 57.795 56.287 -1.093 0.000 0.926 160 K CB -0.360 31.648 32.500 -0.820 0.000 0.713 160 K HN 0.488 nan 8.250 nan 0.000 0.444 161 Q N 0.162 119.748 119.800 -0.357 0.000 2.297 161 Q HA -0.036 4.300 4.340 -0.005 0.000 0.204 161 Q C 1.984 177.870 176.000 -0.190 0.000 0.962 161 Q CA 0.723 56.402 55.803 -0.206 0.000 0.879 161 Q CB 0.100 28.748 28.738 -0.150 0.000 0.947 161 Q HN 0.316 nan 8.270 nan 0.000 0.462 162 L N -0.034 121.038 121.223 -0.252 0.000 2.179 162 L HA 0.010 4.346 4.340 -0.005 0.000 0.208 162 L C 0.656 177.385 176.870 -0.234 0.000 1.096 162 L CA 0.126 54.845 54.840 -0.202 0.000 0.779 162 L CB 0.276 42.242 42.059 -0.156 0.000 0.922 162 L HN -0.042 nan 8.230 nan 0.000 0.443 163 V N 1.042 120.752 119.914 -0.341 0.000 2.530 163 V HA 0.164 4.281 4.120 -0.005 0.000 0.282 163 V C 0.274 176.305 176.094 -0.104 0.000 1.048 163 V CA -0.233 61.916 62.300 -0.250 0.000 0.997 163 V CB 1.199 32.838 31.823 -0.306 0.000 0.987 163 V HN 0.068 nan 8.190 nan 0.000 0.477 164 K N 4.074 124.420 120.400 -0.090 0.000 2.664 164 K HA 0.298 4.615 4.320 -0.005 0.000 0.234 164 K C -0.079 176.489 176.600 -0.054 0.000 0.980 164 K CA -0.257 55.995 56.287 -0.058 0.000 0.996 164 K CB 0.941 33.405 32.500 -0.060 0.000 1.190 164 K HN 0.802 nan 8.250 nan 0.000 0.479 165 E N 0.698 120.869 120.200 -0.047 0.000 4.129 165 E HA -0.195 4.152 4.350 -0.005 0.000 0.354 165 E C -0.088 176.489 176.600 -0.039 0.000 0.673 165 E CA 1.158 57.531 56.400 -0.044 0.000 1.347 165 E CB -1.345 28.333 29.700 -0.037 0.000 1.722 165 E HN 0.730 nan 8.360 nan 0.000 0.410 166 S N -1.496 114.178 115.700 -0.043 0.000 1.732 166 S HA -0.122 4.345 4.470 -0.005 0.000 0.248 166 S C 0.080 174.649 174.600 -0.052 0.000 1.076 166 S CA 0.730 58.916 58.200 -0.023 0.000 1.222 166 S CB -0.598 62.603 63.200 0.001 0.000 1.485 166 S HN 0.319 nan 8.310 nan 0.000 0.552 167 N N 1.162 119.816 118.700 -0.076 0.000 2.530 167 N HA 0.603 5.340 4.740 -0.005 0.000 0.273 167 N C -0.319 175.073 175.510 -0.197 0.000 1.173 167 N CA 0.281 53.256 53.050 -0.125 0.000 0.967 167 N CB 0.990 39.426 38.487 -0.085 0.000 1.109 167 N HN 0.587 nan 8.380 nan 0.000 0.453 168 I N 1.471 121.844 120.570 -0.330 0.000 3.042 168 I HA 0.508 4.675 4.170 -0.005 0.000 0.310 168 I C -2.585 173.346 176.117 -0.310 0.000 1.117 168 I CA -2.471 58.620 61.300 -0.349 0.000 1.003 168 I CB 3.082 40.807 38.000 -0.458 0.000 1.228 168 I HN 0.295 nan 8.210 nan 0.000 0.443 169 P HA 0.352 nan 4.420 nan 0.000 0.287 169 P C -1.826 175.428 177.300 -0.077 0.000 1.279 169 P CA -0.599 62.431 63.100 -0.115 0.000 0.867 169 P CB 0.781 32.445 31.700 -0.059 0.000 1.127 170 E N 0.436 120.642 120.200 0.010 0.000 2.180 170 E HA 0.361 4.707 4.350 -0.005 0.000 0.283 170 E C -0.318 176.321 176.600 0.066 0.000 1.061 170 E CA -0.281 56.176 56.400 0.095 0.000 0.861 170 E CB 0.343 30.130 29.700 0.144 0.000 1.056 170 E HN 0.238 nan 8.360 nan 0.000 0.407 171 V N 0.751 120.710 119.914 0.075 0.000 3.147 171 V HA 0.536 4.653 4.120 -0.005 0.000 0.306 171 V C -1.104 175.031 176.094 0.068 0.000 1.209 171 V CA -1.176 61.159 62.300 0.059 0.000 1.023 171 V CB 2.375 34.225 31.823 0.045 0.000 1.059 171 V HN 0.486 nan 8.190 nan 0.000 0.435 172 N N 1.573 120.305 118.700 0.053 0.000 2.518 172 N HA 0.749 5.486 4.740 -0.005 0.000 0.254 172 N C -1.287 174.245 175.510 0.037 0.000 0.979 172 N CA -0.264 52.815 53.050 0.048 0.000 0.930 172 N CB 1.174 39.684 38.487 0.039 0.000 1.152 172 N HN 0.836 nan 8.380 nan 0.000 0.505 173 I N 1.873 122.465 120.570 0.038 0.000 2.436 173 I HA 0.348 4.515 4.170 -0.005 0.000 0.289 173 I C -0.314 175.773 176.117 -0.050 0.000 1.010 173 I CA -0.580 60.725 61.300 0.008 0.000 1.098 173 I CB 1.903 39.929 38.000 0.043 0.000 1.266 173 I HN 0.437 nan 8.210 nan 0.000 0.434 174 T N 0.927 115.442 114.554 -0.065 0.000 2.824 174 T HA 0.679 5.026 4.350 -0.005 0.000 0.282 174 T C -0.955 173.681 174.700 -0.107 0.000 0.993 174 T CA -0.726 61.317 62.100 -0.095 0.000 0.967 174 T CB 2.132 71.007 68.868 0.012 0.000 0.960 174 T HN 0.378 nan 8.240 nan 0.000 0.441 175 D N 1.170 121.435 120.400 -0.225 0.000 2.661 175 D HA 0.651 5.288 4.640 -0.005 0.000 0.228 175 D C -1.557 174.849 176.300 0.176 0.000 1.210 175 D CA -0.286 53.644 54.000 -0.116 0.000 0.826 175 D CB 1.985 42.657 40.800 -0.213 0.000 1.542 175 D HN 0.794 nan 8.370 nan 0.000 0.447 176 Y N -1.449 118.837 120.300 -0.022 0.000 2.687 176 Y HA 0.517 5.064 4.550 -0.005 0.000 0.338 176 Y C -3.088 172.121 175.900 -1.153 0.000 1.189 176 Y CA -1.816 56.052 58.100 -0.386 0.000 1.097 176 Y CB 0.786 39.104 38.460 -0.236 0.000 1.342 176 Y HN 0.057 nan 8.280 nan 0.000 0.461 177 P HA 0.186 nan 4.420 nan 0.000 0.278 177 P C 0.048 176.955 177.300 -0.655 0.000 1.238 177 P CA -0.027 62.187 63.100 -1.478 0.000 0.794 177 P CB 2.171 33.286 31.700 -0.974 0.000 0.955 178 T N 0.813 115.035 114.554 -0.553 0.000 2.668 178 T HA 0.002 4.349 4.350 -0.005 0.000 0.262 178 T C 0.914 175.482 174.700 -0.220 0.000 1.045 178 T CA 1.138 63.047 62.100 -0.318 0.000 1.152 178 T CB -0.147 68.528 68.868 -0.322 0.000 0.864 178 T HN 0.210 nan 8.240 nan 0.000 0.419 179 V N 1.855 121.639 119.914 -0.217 0.000 2.547 179 V HA 0.314 4.431 4.120 -0.005 0.000 0.299 179 V C 1.273 177.312 176.094 -0.092 0.000 1.040 179 V CA -0.213 62.020 62.300 -0.111 0.000 0.913 179 V CB 1.777 33.552 31.823 -0.079 0.000 0.992 179 V HN 0.503 nan 8.190 nan 0.000 0.449 180 S N 3.404 119.082 115.700 -0.036 0.000 2.425 180 S HA 0.164 4.630 4.470 -0.005 0.000 0.225 180 S C 0.838 175.412 174.600 -0.043 0.000 1.024 180 S CA 0.564 58.748 58.200 -0.026 0.000 0.951 180 S CB 0.112 63.325 63.200 0.021 0.000 0.796 180 S HN 1.068 nan 8.310 nan 0.000 0.498 181 A N 1.743 124.498 122.820 -0.109 0.000 2.267 181 A HA 0.765 5.081 4.320 -0.005 0.000 0.315 181 A C -0.319 177.081 177.584 -0.307 0.000 1.297 181 A CA -0.984 50.845 52.037 -0.346 0.000 0.865 181 A CB 0.589 19.059 19.000 -0.882 0.000 1.165 181 A HN 0.517 nan 8.150 nan 0.000 0.513 182 R N 2.273 122.670 120.500 -0.171 0.000 2.502 182 R HA 0.709 5.046 4.340 -0.005 0.000 0.300 182 R C 0.167 176.433 176.300 -0.055 0.000 0.984 182 R CA -0.219 55.869 56.100 -0.020 0.000 0.882 182 R CB 2.207 32.542 30.300 0.059 0.000 1.180 182 R HN 1.008 nan 8.270 nan 0.000 0.444 183 G N 2.066 110.832 108.800 -0.056 0.000 2.393 183 G HA2 0.384 4.341 3.960 -0.005 0.000 0.264 183 G HA3 0.384 4.341 3.960 -0.005 0.000 0.264 183 G C -1.853 172.959 174.900 -0.147 0.000 1.221 183 G CA -0.555 44.455 45.100 -0.149 0.000 0.912 183 G HN 0.231 nan 8.290 nan 0.000 0.483 184 I N 0.211 120.679 120.570 -0.170 0.000 2.530 184 I HA 0.602 4.769 4.170 -0.005 0.000 0.297 184 I C -0.149 175.888 176.117 -0.134 0.000 1.011 184 I CA -1.171 60.086 61.300 -0.072 0.000 1.107 184 I CB 1.819 39.902 38.000 0.139 0.000 1.285 184 I HN 0.392 nan 8.210 nan 0.000 0.436 185 V N 6.306 126.025 119.914 -0.326 0.000 2.334 185 V HA 0.381 4.497 4.120 -0.005 0.000 0.281 185 V C 0.172 175.929 176.094 -0.562 0.000 1.016 185 V CA -0.420 61.551 62.300 -0.549 0.000 0.832 185 V CB 1.137 32.396 31.823 -0.940 0.000 0.999 185 V HN 0.858 nan 8.190 nan 0.000 0.439 186 E N 5.011 124.886 120.200 -0.543 0.000 1.775 186 E HA 0.298 4.645 4.350 -0.005 0.000 0.266 186 E C 0.833 176.912 176.600 -0.870 0.000 1.191 186 E CA 0.369 56.348 56.400 -0.701 0.000 1.048 186 E CB 0.072 29.348 29.700 -0.707 0.000 1.081 186 E HN 0.912 nan 8.360 nan 0.000 0.434 187 G N 4.215 112.586 108.800 -0.714 0.000 3.774 187 G HA2 0.128 4.085 3.960 -0.005 0.000 0.287 187 G HA3 0.128 4.085 3.960 -0.005 0.000 0.287 187 G C -0.137 174.558 174.900 -0.342 0.000 1.030 187 G CA -0.443 44.334 45.100 -0.537 0.000 0.824 187 G HN 0.424 nan 8.290 nan 0.000 0.518 188 F N -1.008 118.764 119.950 -0.295 0.000 2.375 188 F HA 0.790 5.314 4.527 -0.005 0.000 0.317 188 F C -0.175 175.491 175.800 -0.223 0.000 1.124 188 F CA -2.494 55.403 58.000 -0.172 0.000 1.050 188 F CB 0.454 39.378 39.000 -0.127 0.000 1.314 188 F HN -0.047 nan 8.300 nan 0.000 0.511 189 Y N 0.124 120.571 120.300 0.244 0.000 2.335 189 Y HA 0.600 5.146 4.550 -0.005 0.000 0.323 189 Y C 0.800 176.853 175.900 0.255 0.000 1.224 189 Y CA 0.196 58.386 58.100 0.150 0.000 1.241 189 Y CB 1.314 39.847 38.460 0.122 0.000 1.235 189 Y HN 1.073 nan 8.280 nan 0.000 0.492 190 G N 0.009 109.005 108.800 0.326 0.000 2.408 190 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.682 190 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.682 190 G C -1.059 173.977 174.900 0.228 0.000 1.303 190 G CA -1.090 44.161 45.100 0.251 0.000 0.966 190 G HN 0.558 nan 8.290 nan 0.000 0.560 191 T N 3.105 117.771 114.554 0.185 0.000 2.822 191 T HA 0.402 4.749 4.350 -0.005 0.000 0.288 191 T C -1.974 172.895 174.700 0.282 0.000 0.991 191 T CA 0.432 62.641 62.100 0.182 0.000 1.176 191 T CB 0.658 69.616 68.868 0.150 0.000 0.951 191 T HN 0.476 nan 8.240 nan 0.000 0.526 192 P HA 0.129 nan 4.420 nan 0.000 0.274 192 P C -0.082 177.428 177.300 0.351 0.000 1.231 192 P CA -0.788 62.395 63.100 0.138 0.000 0.790 192 P CB 0.401 32.116 31.700 0.025 0.000 0.951 193 W N 1.804 123.255 121.300 0.252 0.000 2.377 193 W HA 0.007 4.663 4.660 -0.006 0.000 0.341 193 W C 1.217 177.840 176.519 0.174 0.000 1.240 193 W CA 0.012 57.484 57.345 0.211 0.000 1.311 193 W CB -1.091 28.499 29.460 0.217 0.000 1.175 193 W HN 0.359 nan 8.180 nan 0.000 0.571 194 T N -0.826 113.932 114.554 0.340 0.000 2.701 194 T HA -0.077 4.270 4.350 -0.005 0.000 0.303 194 T C 1.099 175.956 174.700 0.261 0.000 1.030 194 T CA 0.397 62.648 62.100 0.252 0.000 1.010 194 T CB 0.690 69.656 68.868 0.163 0.000 1.007 194 T HN 0.523 nan 8.240 nan 0.000 0.532 195 H N 0.102 119.264 119.070 0.153 0.000 2.423 195 H HA -0.004 4.549 4.556 -0.006 0.000 0.297 195 H C 2.258 177.631 175.328 0.075 0.000 1.075 195 H CA 1.928 58.055 56.048 0.131 0.000 1.342 195 H CB -0.115 29.707 29.762 0.100 0.000 1.395 195 H HN 0.598 nan 8.280 nan 0.000 0.530 196 Q N 0.257 120.061 119.800 0.008 0.000 2.083 196 Q HA -0.085 4.252 4.340 -0.005 0.000 0.198 196 Q C 1.792 177.710 176.000 -0.137 0.000 0.969 196 Q CA 1.440 57.191 55.803 -0.087 0.000 0.838 196 Q CB -0.139 28.586 28.738 -0.022 0.000 0.900 196 Q HN 0.527 nan 8.270 nan 0.000 0.436 197 D N -0.068 120.270 120.400 -0.103 0.000 2.154 197 D HA -0.207 4.429 4.640 -0.005 0.000 0.190 197 D C 1.861 178.010 176.300 -0.252 0.000 1.003 197 D CA 1.426 55.296 54.000 -0.217 0.000 0.849 197 D CB -0.123 40.569 40.800 -0.179 0.000 0.942 197 D HN 0.206 nan 8.370 nan 0.000 0.446 198 R N -0.100 120.346 120.500 -0.091 0.000 2.081 198 R HA -0.009 4.328 4.340 -0.005 0.000 0.235 198 R C 2.642 178.802 176.300 -0.232 0.000 1.131 198 R CA 0.595 56.648 56.100 -0.079 0.000 0.960 198 R CB -0.391 29.985 30.300 0.127 0.000 0.856 198 R HN 0.218 nan 8.270 nan 0.000 0.436 199 L N 0.369 121.436 121.223 -0.261 0.000 2.046 199 L HA -0.215 4.121 4.340 -0.005 0.000 0.208 199 L C 2.085 178.826 176.870 -0.215 0.000 1.077 199 L CA 1.551 56.252 54.840 -0.232 0.000 0.747 199 L CB -0.397 41.521 42.059 -0.236 0.000 0.896 199 L HN 0.219 nan 8.230 nan 0.000 0.432 200 D N -1.195 119.065 120.400 -0.232 0.000 2.144 200 D HA -0.192 4.445 4.640 -0.005 0.000 0.200 200 D C 2.283 178.408 176.300 -0.293 0.000 0.978 200 D CA 0.841 54.707 54.000 -0.222 0.000 0.833 200 D CB 0.215 40.879 40.800 -0.227 0.000 0.961 200 D HN 0.174 nan 8.370 nan 0.000 0.470 201 Q N 0.079 119.612 119.800 -0.446 0.000 2.050 201 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 201 Q C 2.574 177.906 176.000 -1.113 0.000 0.980 201 Q CA 0.874 56.248 55.803 -0.715 0.000 0.840 201 Q CB -0.224 28.090 28.738 -0.708 0.000 0.898 201 Q HN 0.510 nan 8.270 nan 0.000 0.424 202 I N 0.646 120.778 120.570 -0.729 0.000 2.264 202 I HA -0.288 3.879 4.170 -0.005 0.000 0.248 202 I C 2.436 178.456 176.117 -0.161 0.000 1.111 202 I CA 1.167 62.220 61.300 -0.411 0.000 1.382 202 I CB -0.207 37.698 38.000 -0.158 0.000 1.060 202 I HN 0.173 nan 8.210 nan 0.000 0.418 203 K N 0.353 120.676 120.400 -0.127 0.000 2.025 203 K HA -0.188 4.129 4.320 -0.005 0.000 0.207 203 K C 2.140 178.776 176.600 0.060 0.000 1.049 203 K CA 1.444 57.732 56.287 0.002 0.000 0.933 203 K CB -0.256 32.243 32.500 -0.002 0.000 0.714 203 K HN 0.098 nan 8.250 nan 0.000 0.438 204 F N 0.941 120.800 119.950 -0.152 0.000 2.154 204 F HA -0.283 4.241 4.527 -0.006 0.000 0.301 204 F C 1.667 177.534 175.800 0.113 0.000 1.087 204 F CA 1.479 59.442 58.000 -0.062 0.000 1.274 204 F CB -0.215 38.708 39.000 -0.129 0.000 1.009 204 F HN 0.069 nan 8.300 nan 0.000 0.485 205 Y N 0.291 120.592 120.300 0.002 0.000 2.163 205 Y HA 0.028 4.575 4.550 -0.006 0.000 0.288 205 Y C 2.815 178.715 175.900 -0.000 0.000 1.136 205 Y CA 0.565 58.636 58.100 -0.049 0.000 1.147 205 Y CB -1.631 36.881 38.460 0.088 0.000 0.987 205 Y HN 0.080 nan 8.280 nan 0.000 0.509 206 G N 0.124 109.088 108.800 0.273 0.000 2.476 206 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.218 206 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.218 206 G C 1.451 176.488 174.900 0.228 0.000 1.164 206 G CA 1.171 46.510 45.100 0.398 0.000 0.768 206 G HN 0.478 nan 8.290 nan 0.000 0.560 207 E N 0.476 120.691 120.200 0.026 0.000 2.338 207 E HA -0.022 4.325 4.350 -0.005 0.000 0.197 207 E C 1.129 177.601 176.600 -0.213 0.000 1.007 207 E CA 0.525 56.860 56.400 -0.109 0.000 0.849 207 E CB 0.027 29.677 29.700 -0.085 0.000 0.774 207 E HN 0.433 nan 8.360 nan 0.000 0.506 208 N N 0.597 119.128 118.700 -0.283 0.000 2.234 208 N HA 0.082 4.819 4.740 -0.005 0.000 0.227 208 N C -0.610 174.695 175.510 -0.342 0.000 1.151 208 N CA 0.051 52.872 53.050 -0.382 0.000 0.865 208 N CB 0.801 38.956 38.487 -0.553 0.000 1.066 208 N HN 0.023 nan 8.380 nan 0.000 0.515 209 K N 0.453 120.713 120.400 -0.233 0.000 3.160 209 K HA -0.164 4.153 4.320 -0.005 0.000 0.280 209 K C -0.462 176.035 176.600 -0.171 0.000 1.154 209 K CA 0.564 56.615 56.287 -0.394 0.000 0.822 209 K CB -1.788 30.055 32.500 -1.096 0.000 1.239 209 K HN 0.269 nan 8.250 nan 0.000 0.489 210 L N 1.557 122.768 121.223 -0.020 0.000 2.326 210 L HA 0.154 4.491 4.340 -0.005 0.000 0.278 210 L C 1.313 178.258 176.870 0.124 0.000 1.092 210 L CA -0.381 54.471 54.840 0.021 0.000 0.810 210 L CB 0.627 42.644 42.059 -0.071 0.000 1.153 210 L HN 0.197 nan 8.230 nan 0.000 0.439 211 N N -0.755 118.007 118.700 0.102 0.000 2.170 211 N HA 0.065 4.802 4.740 -0.005 0.000 0.222 211 N C -0.477 175.089 175.510 0.093 0.000 1.218 211 N CA -0.320 52.829 53.050 0.164 0.000 0.889 211 N CB 0.910 39.528 38.487 0.217 0.000 1.083 211 N HN 0.422 nan 8.380 nan 0.000 0.520 212 T N 0.652 115.220 114.554 0.024 0.000 2.928 212 T HA 0.261 4.608 4.350 -0.005 0.000 0.296 212 T C -2.169 172.563 174.700 0.054 0.000 1.000 212 T CA -0.440 61.661 62.100 0.002 0.000 0.989 212 T CB 1.337 70.102 68.868 -0.172 0.000 1.005 212 T HN 0.184 nan 8.240 nan 0.000 0.442 213 Y N 4.270 124.568 120.300 -0.003 0.000 2.327 213 Y HA 0.635 5.182 4.550 -0.006 0.000 0.325 213 Y C -1.386 174.451 175.900 -0.105 0.000 0.999 213 Y CA -1.546 56.559 58.100 0.007 0.000 1.195 213 Y CB 0.565 39.172 38.460 0.246 0.000 1.132 213 Y HN 0.608 nan 8.280 nan 0.000 0.455 214 I N 7.273 127.482 120.570 -0.601 0.000 2.331 214 I HA 0.157 4.323 4.170 -0.005 0.000 0.292 214 I C -1.016 174.529 176.117 -0.954 0.000 0.998 214 I CA -0.906 60.015 61.300 -0.633 0.000 1.267 214 I CB 0.907 38.724 38.000 -0.307 0.000 1.386 214 I HN 0.639 nan 8.210 nan 0.000 0.476 215 Y N 6.933 126.625 120.300 -1.013 0.000 2.454 215 Y HA 0.566 5.112 4.550 -0.005 0.000 0.345 215 Y C 0.263 175.795 175.900 -0.614 0.000 0.970 215 Y CA -0.403 57.203 58.100 -0.822 0.000 1.204 215 Y CB 0.852 38.928 38.460 -0.639 0.000 1.122 215 Y HN 0.623 nan 8.280 nan 0.000 0.514 216 A N 7.341 129.484 122.820 -1.128 0.000 3.066 216 A HA 0.295 4.612 4.320 -0.005 0.000 0.194 216 A C -3.030 173.772 177.584 -1.304 0.000 0.972 216 A CA -0.841 50.437 52.037 -1.265 0.000 1.183 216 A CB -0.297 18.406 19.000 -0.494 0.000 1.269 216 A HN 0.490 nan 8.150 nan 0.000 0.567 217 P HA 0.026 nan 4.420 nan 0.000 0.261 217 P C 0.706 177.622 177.300 -0.641 0.000 1.203 217 P CA 0.355 62.889 63.100 -0.943 0.000 0.767 217 P CB 0.852 32.103 31.700 -0.749 0.000 0.785 218 K N 2.186 122.247 120.400 -0.565 0.000 2.160 218 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 218 K C 0.484 176.998 176.600 -0.143 0.000 1.047 218 K CA 1.542 57.605 56.287 -0.373 0.000 0.930 218 K CB -0.178 31.827 32.500 -0.825 0.000 0.720 218 K HN 0.509 nan 8.250 nan 0.000 0.450 219 D N 0.887 121.206 120.400 -0.136 0.000 2.388 219 D HA -0.026 4.611 4.640 -0.005 0.000 0.221 219 D C -0.184 176.112 176.300 -0.008 0.000 1.133 219 D CA 0.003 53.994 54.000 -0.015 0.000 0.831 219 D CB 0.025 40.851 40.800 0.044 0.000 0.962 219 D HN 0.070 nan 8.370 nan 0.000 0.502 220 D N 1.399 121.791 120.400 -0.014 0.000 2.338 220 D HA 0.051 4.687 4.640 -0.005 0.000 0.255 220 D C -1.526 174.805 176.300 0.052 0.000 1.237 220 D CA -1.982 52.077 54.000 0.097 0.000 0.883 220 D CB 1.783 42.716 40.800 0.222 0.000 1.087 220 D HN -0.106 nan 8.370 nan 0.000 0.485 221 P HA -0.183 nan 4.420 nan 0.000 0.216 221 P C 0.788 177.882 177.300 -0.342 0.000 1.154 221 P CA 1.374 64.296 63.100 -0.296 0.000 0.865 221 P CB -0.105 31.260 31.700 -0.558 0.000 0.789 222 Y N -2.432 117.840 120.300 -0.047 0.000 2.571 222 Y HA -0.122 4.425 4.550 -0.005 0.000 0.294 222 Y C 2.653 178.568 175.900 0.026 0.000 1.141 222 Y CA 0.735 58.715 58.100 -0.200 0.000 1.308 222 Y CB -0.936 37.028 38.460 -0.826 0.000 1.002 222 Y HN 0.220 nan 8.280 nan 0.000 0.551 223 H N 0.036 119.206 119.070 0.167 0.000 2.535 223 H HA 0.066 4.619 4.556 -0.006 0.000 0.273 223 H C 1.894 177.265 175.328 0.072 0.000 0.983 223 H CA 1.198 57.333 56.048 0.146 0.000 1.238 223 H CB 0.536 30.327 29.762 0.048 0.000 1.412 223 H HN 0.390 nan 8.280 nan 0.000 0.562 224 R N -0.567 119.938 120.500 0.008 0.000 4.886 224 R HA -0.027 4.309 4.340 -0.005 0.000 0.061 224 R C 1.893 178.264 176.300 0.118 0.000 0.723 224 R CA 0.355 56.444 56.100 -0.018 0.000 1.620 224 R CB -0.138 30.151 30.300 -0.019 0.000 1.411 224 R HN 0.077 nan 8.270 nan 0.000 0.410 225 E N 1.054 121.281 120.200 0.045 0.000 2.153 225 E HA -0.131 4.216 4.350 -0.005 0.000 0.194 225 E C -0.050 176.527 176.600 -0.038 0.000 0.988 225 E CA 1.088 57.499 56.400 0.018 0.000 0.811 225 E CB 0.300 29.982 29.700 -0.029 0.000 0.746 225 E HN 0.215 nan 8.360 nan 0.000 0.466 226 K N 0.540 120.880 120.400 -0.100 0.000 3.123 226 K HA 0.091 4.408 4.320 -0.005 0.000 0.209 226 K C 0.761 177.255 176.600 -0.176 0.000 1.132 226 K CA -0.367 55.797 56.287 -0.205 0.000 0.992 226 K CB 0.120 32.442 32.500 -0.297 0.000 0.773 226 K HN 0.295 nan 8.250 nan 0.000 0.458 227 W N 0.541 121.768 121.300 -0.122 0.000 2.421 227 W HA -0.134 4.523 4.660 -0.006 0.000 0.270 227 W C 0.699 177.166 176.519 -0.087 0.000 1.233 227 W CA 0.316 57.597 57.345 -0.106 0.000 1.226 227 W CB -0.454 28.905 29.460 -0.169 0.000 1.121 227 W HN 0.065 nan 8.180 nan 0.000 0.579 228 R N 0.994 120.922 120.500 -0.955 0.000 2.189 228 R HA 0.007 4.343 4.340 -0.005 0.000 0.218 228 R C 0.433 176.471 176.300 -0.436 0.000 1.074 228 R CA 0.776 56.275 56.100 -1.002 0.000 0.991 228 R CB -0.106 29.308 30.300 -1.476 0.000 0.883 228 R HN 0.249 nan 8.270 nan 0.000 0.457 229 E N 1.719 121.775 120.200 -0.240 0.000 2.249 229 E HA 0.174 4.520 4.350 -0.005 0.000 0.280 229 E C -2.353 174.218 176.600 -0.047 0.000 1.016 229 E CA -2.383 53.962 56.400 -0.092 0.000 0.830 229 E CB 1.066 30.774 29.700 0.014 0.000 1.081 229 E HN -0.026 nan 8.360 nan 0.000 0.395 230 P HA -0.074 nan 4.420 nan 0.000 0.268 230 P C -0.923 176.185 177.300 -0.321 0.000 1.204 230 P CA 0.228 63.274 63.100 -0.089 0.000 0.768 230 P CB 0.238 31.918 31.700 -0.034 0.000 0.842 231 Y N 3.845 123.935 120.300 -0.349 0.000 2.717 231 Y HA 0.005 4.552 4.550 -0.006 0.000 0.330 231 Y C -1.052 174.632 175.900 -0.360 0.000 1.217 231 Y CA -0.761 57.008 58.100 -0.553 0.000 1.506 231 Y CB -1.123 37.169 38.460 -0.281 0.000 1.268 231 Y HN 0.405 nan 8.280 nan 0.000 0.561 232 P HA -0.087 nan 4.420 nan 0.000 0.272 232 P C 0.674 177.953 177.300 -0.035 0.000 1.248 232 P CA -0.043 63.003 63.100 -0.090 0.000 0.799 232 P CB 0.727 32.401 31.700 -0.043 0.000 0.997 233 E N 0.912 121.099 120.200 -0.023 0.000 2.086 233 E HA -0.242 4.104 4.350 -0.005 0.000 0.200 233 E C 1.550 178.133 176.600 -0.028 0.000 1.012 233 E CA 2.678 59.064 56.400 -0.022 0.000 0.812 233 E CB -0.888 28.802 29.700 -0.017 0.000 0.743 233 E HN 0.408 nan 8.360 nan 0.000 0.453 234 S N 0.049 115.739 115.700 -0.017 0.000 2.436 234 S HA -0.050 4.417 4.470 -0.005 0.000 0.228 234 S C 1.631 176.208 174.600 -0.038 0.000 1.014 234 S CA 0.691 58.875 58.200 -0.028 0.000 0.950 234 S CB -0.269 62.923 63.200 -0.013 0.000 0.784 234 S HN 0.321 nan 8.310 nan 0.000 0.504 235 E N 1.944 122.145 120.200 0.002 0.000 2.072 235 E HA -0.106 4.241 4.350 -0.005 0.000 0.190 235 E C 2.009 178.555 176.600 -0.090 0.000 0.982 235 E CA 0.961 57.370 56.400 0.017 0.000 0.803 235 E CB -0.537 29.271 29.700 0.181 0.000 0.755 235 E HN 0.626 nan 8.360 nan 0.000 0.453 236 M N 1.097 120.648 119.600 -0.081 0.000 2.082 236 M HA -0.254 4.222 4.480 -0.005 0.000 0.258 236 M C 2.471 178.690 176.300 -0.135 0.000 1.069 236 M CA 1.759 56.980 55.300 -0.131 0.000 1.102 236 M CB -0.005 32.550 32.600 -0.075 0.000 1.336 236 M HN -0.075 nan 8.290 nan 0.000 0.404 237 Q N 0.924 120.661 119.800 -0.105 0.000 2.061 237 Q HA -0.206 4.131 4.340 -0.005 0.000 0.204 237 Q C 1.950 177.867 176.000 -0.139 0.000 0.984 237 Q CA 2.296 58.036 55.803 -0.105 0.000 0.846 237 Q CB -0.367 28.319 28.738 -0.088 0.000 0.902 237 Q HN 0.621 nan 8.270 nan 0.000 0.421 238 R N -0.894 119.490 120.500 -0.194 0.000 2.096 238 R HA -0.033 4.304 4.340 -0.005 0.000 0.235 238 R C 2.475 178.718 176.300 -0.095 0.000 1.127 238 R CA 1.411 57.320 56.100 -0.318 0.000 0.968 238 R CB -0.256 29.773 30.300 -0.452 0.000 0.861 238 R HN 0.263 nan 8.270 nan 0.000 0.440 239 M N 0.516 120.026 119.600 -0.150 0.000 2.159 239 M HA -0.195 4.281 4.480 -0.005 0.000 0.263 239 M C 2.300 178.455 176.300 -0.242 0.000 1.063 239 M CA 1.616 56.783 55.300 -0.221 0.000 1.110 239 M CB -0.508 31.859 32.600 -0.388 0.000 1.374 239 M HN 0.107 nan 8.290 nan 0.000 0.411 240 Q N 0.953 120.637 119.800 -0.193 0.000 2.096 240 Q HA -0.183 4.154 4.340 -0.005 0.000 0.204 240 Q C 1.607 177.527 176.000 -0.132 0.000 0.982 240 Q CA 1.998 57.695 55.803 -0.178 0.000 0.850 240 Q CB -0.113 28.548 28.738 -0.128 0.000 0.901 240 Q HN 0.586 nan 8.270 nan 0.000 0.422 241 E N -0.014 120.159 120.200 -0.045 0.000 2.110 241 E HA -0.179 4.167 4.350 -0.005 0.000 0.193 241 E C 2.125 178.719 176.600 -0.010 0.000 0.988 241 E CA 1.229 57.639 56.400 0.017 0.000 0.804 241 E CB -0.279 29.510 29.700 0.147 0.000 0.745 241 E HN 0.381 nan 8.360 nan 0.000 0.458 242 L N 0.808 122.031 121.223 0.001 0.000 2.013 242 L HA -0.237 4.099 4.340 -0.005 0.000 0.212 242 L C 2.560 179.334 176.870 -0.160 0.000 1.073 242 L CA 1.213 56.037 54.840 -0.026 0.000 0.753 242 L CB -0.513 41.591 42.059 0.075 0.000 0.890 242 L HN 0.141 nan 8.230 nan 0.000 0.432 243 I N -0.205 120.115 120.570 -0.416 0.000 2.127 243 I HA -0.305 3.862 4.170 -0.005 0.000 0.241 243 I C 2.321 178.324 176.117 -0.190 0.000 1.075 243 I CA 1.290 62.311 61.300 -0.464 0.000 1.334 243 I CB -0.480 37.210 38.000 -0.516 0.000 1.040 243 I HN 0.319 nan 8.210 nan 0.000 0.405 244 N N 1.166 119.780 118.700 -0.144 0.000 2.043 244 N HA -0.171 4.565 4.740 -0.005 0.000 0.193 244 N C 1.901 177.379 175.510 -0.054 0.000 1.037 244 N CA 1.815 54.813 53.050 -0.086 0.000 0.851 244 N CB -0.618 37.829 38.487 -0.067 0.000 1.027 244 N HN 0.384 nan 8.380 nan 0.000 0.422 245 A N 0.295 123.091 122.820 -0.040 0.000 1.940 245 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 245 A C 2.498 180.083 177.584 0.002 0.000 1.176 245 A CA 1.868 53.894 52.037 -0.019 0.000 0.631 245 A CB -0.740 18.244 19.000 -0.026 0.000 0.814 245 A HN 0.278 nan 8.150 nan 0.000 0.446 246 S N -0.453 115.266 115.700 0.032 0.000 2.355 246 S HA -0.007 4.460 4.470 -0.005 0.000 0.222 246 S C 2.347 176.962 174.600 0.025 0.000 1.031 246 S CA 1.141 59.400 58.200 0.098 0.000 0.993 246 S CB -0.458 62.883 63.200 0.235 0.000 0.859 246 S HN 0.811 nan 8.310 nan 0.000 0.453 247 A N 1.512 124.322 122.820 -0.016 0.000 1.933 247 A HA -0.155 4.162 4.320 -0.005 0.000 0.218 247 A C 1.903 179.413 177.584 -0.124 0.000 1.175 247 A CA 1.511 53.511 52.037 -0.063 0.000 0.628 247 A CB -0.547 18.416 19.000 -0.062 0.000 0.814 247 A HN 0.582 nan 8.150 nan 0.000 0.444 248 E N -0.096 120.048 120.200 -0.094 0.000 2.268 248 E HA -0.087 4.260 4.350 -0.005 0.000 0.195 248 E C 0.654 177.137 176.600 -0.195 0.000 0.995 248 E CA 0.831 57.169 56.400 -0.103 0.000 0.836 248 E CB -0.108 29.574 29.700 -0.029 0.000 0.763 248 E HN 0.595 nan 8.360 nan 0.000 0.491 249 N N 0.542 119.128 118.700 -0.190 0.000 2.238 249 N HA 0.022 4.759 4.740 -0.005 0.000 0.222 249 N C -0.523 174.689 175.510 -0.496 0.000 1.133 249 N CA 0.047 52.939 53.050 -0.263 0.000 0.854 249 N CB 0.729 39.260 38.487 0.073 0.000 1.041 249 N HN -0.093 nan 8.380 nan 0.000 0.510 250 K N 0.127 120.220 120.400 -0.513 0.000 3.069 250 K HA -0.117 4.200 4.320 -0.005 0.000 0.267 250 K C -0.736 175.819 176.600 -0.075 0.000 1.082 250 K CA 0.291 56.343 56.287 -0.391 0.000 0.782 250 K CB -2.213 29.848 32.500 -0.732 0.000 1.230 250 K HN 0.045 nan 8.250 nan 0.000 0.488 251 V N 1.466 121.390 119.914 0.018 0.000 2.394 251 V HA 0.159 4.276 4.120 -0.005 0.000 0.282 251 V C 0.552 176.742 176.094 0.159 0.000 1.031 251 V CA -0.781 61.609 62.300 0.150 0.000 0.881 251 V CB 1.694 33.665 31.823 0.247 0.000 0.982 251 V HN 0.072 nan 8.190 nan 0.000 0.451 252 D N 4.178 124.670 120.400 0.153 0.000 2.346 252 D HA 0.126 4.762 4.640 -0.005 0.000 0.260 252 D C -0.345 176.087 176.300 0.221 0.000 1.252 252 D CA 0.214 54.309 54.000 0.159 0.000 0.895 252 D CB 0.824 41.696 40.800 0.120 0.000 1.097 252 D HN 0.428 nan 8.370 nan 0.000 0.489 253 F N 3.571 123.580 119.950 0.099 0.000 2.421 253 F HA 0.223 4.746 4.527 -0.005 0.000 0.358 253 F C -0.454 175.360 175.800 0.023 0.000 1.115 253 F CA -0.544 57.530 58.000 0.124 0.000 1.160 253 F CB 0.633 39.700 39.000 0.111 0.000 1.123 253 F HN -0.016 nan 8.300 nan 0.000 0.508 254 V N 8.103 127.800 119.914 -0.362 0.000 2.398 254 V HA 0.201 4.318 4.120 -0.005 0.000 0.286 254 V C -0.609 175.257 176.094 -0.380 0.000 1.026 254 V CA -0.773 61.370 62.300 -0.263 0.000 0.868 254 V CB 1.185 32.925 31.823 -0.138 0.000 0.982 254 V HN 0.628 nan 8.190 nan 0.000 0.443 255 F N 4.358 124.114 119.950 -0.322 0.000 2.371 255 F HA 0.737 5.260 4.527 -0.005 0.000 0.363 255 F C 0.720 176.524 175.800 0.007 0.000 1.122 255 F CA -0.606 57.338 58.000 -0.093 0.000 1.129 255 F CB 0.705 39.748 39.000 0.072 0.000 1.173 255 F HN 0.548 nan 8.300 nan 0.000 0.489 256 G N 6.713 115.136 108.800 -0.628 0.000 2.389 256 G HA2 0.554 4.510 3.960 -0.005 0.000 0.317 256 G HA3 0.554 4.510 3.960 -0.005 0.000 0.317 256 G C -1.569 172.983 174.900 -0.580 0.000 1.137 256 G CA -0.647 44.128 45.100 -0.542 0.000 0.870 256 G HN 0.822 nan 8.290 nan 0.000 0.496 257 I N -0.112 120.117 120.570 -0.569 0.000 2.769 257 I HA 0.589 4.755 4.170 -0.005 0.000 0.298 257 I C -0.574 175.084 176.117 -0.764 0.000 1.128 257 I CA -0.781 60.129 61.300 -0.650 0.000 1.031 257 I CB 2.355 40.139 38.000 -0.360 0.000 1.235 257 I HN 0.361 nan 8.210 nan 0.000 0.423 258 S N 7.580 122.760 115.700 -0.866 0.000 2.252 258 S HA 0.373 4.839 4.470 -0.005 0.000 0.187 258 S C -2.213 171.928 174.600 -0.764 0.000 1.587 258 S CA -0.742 57.031 58.200 -0.712 0.000 1.215 258 S CB 0.926 63.834 63.200 -0.487 0.000 1.085 258 S HN 0.573 nan 8.310 nan 0.000 0.466 259 P HA 0.183 nan 4.420 nan 0.000 0.261 259 P C 1.309 178.207 177.300 -0.671 0.000 1.268 259 P CA 0.048 62.188 63.100 -1.600 0.000 0.833 259 P CB 0.054 30.516 31.700 -2.063 0.000 1.231 260 G N 0.717 109.312 108.800 -0.342 0.000 2.509 260 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.218 260 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.218 260 G C 1.418 176.406 174.900 0.147 0.000 1.124 260 G CA 0.159 45.320 45.100 0.102 0.000 0.776 260 G HN 0.233 nan 8.290 nan 0.000 0.547 261 I N 1.290 121.909 120.570 0.081 0.000 2.315 261 I HA -0.055 4.112 4.170 -0.005 0.000 0.248 261 I C 1.802 178.009 176.117 0.149 0.000 1.117 261 I CA 1.621 62.994 61.300 0.122 0.000 1.404 261 I CB 0.059 38.123 38.000 0.106 0.000 1.071 261 I HN 0.285 nan 8.210 nan 0.000 0.419 262 D N -0.702 119.810 120.400 0.186 0.000 2.516 262 D HA 0.101 4.737 4.640 -0.005 0.000 0.241 262 D C 0.584 176.994 176.300 0.182 0.000 1.246 262 D CA -0.407 53.703 54.000 0.184 0.000 0.808 262 D CB -0.471 40.435 40.800 0.177 0.000 1.147 262 D HN 0.167 nan 8.370 nan 0.000 0.527 263 I N 1.125 121.788 120.570 0.156 0.000 2.880 263 I HA 0.037 4.204 4.170 -0.005 0.000 0.296 263 I C -0.206 175.742 176.117 -0.281 0.000 1.220 263 I CA 0.113 61.430 61.300 0.029 0.000 1.435 263 I CB 0.376 38.257 38.000 -0.199 0.000 1.339 263 I HN -0.181 nan 8.210 nan 0.000 0.583 264 R N 5.599 125.992 120.500 -0.179 0.000 2.407 264 R HA 0.370 4.706 4.340 -0.005 0.000 0.303 264 R C -0.316 175.828 176.300 -0.260 0.000 0.981 264 R CA -0.158 55.837 56.100 -0.176 0.000 0.905 264 R CB 0.901 31.215 30.300 0.023 0.000 1.099 264 R HN 0.552 nan 8.270 nan 0.000 0.459 265 F N -0.992 119.050 119.950 0.153 0.000 2.559 265 F HA 0.248 4.772 4.527 -0.006 0.000 0.286 265 F C 0.316 176.168 175.800 0.087 0.000 1.108 265 F CA 0.008 58.084 58.000 0.127 0.000 1.436 265 F CB 0.383 39.437 39.000 0.090 0.000 1.130 265 F HN 0.318 nan 8.300 nan 0.000 0.584 266 D N -0.162 120.378 120.400 0.234 0.000 2.229 266 D HA 0.443 5.080 4.640 -0.005 0.000 0.249 266 D C 0.888 177.250 176.300 0.102 0.000 1.027 266 D CA 0.845 54.933 54.000 0.146 0.000 0.923 266 D CB 1.273 42.146 40.800 0.122 0.000 1.174 266 D HN 0.261 nan 8.370 nan 0.000 0.443 267 G N 2.324 111.169 108.800 0.074 0.000 2.574 267 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.282 267 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.282 267 G C 0.682 175.617 174.900 0.059 0.000 1.257 267 G CA 0.409 45.543 45.100 0.056 0.000 0.956 267 G HN 0.555 nan 8.290 nan 0.000 0.560 268 D N 0.607 121.037 120.400 0.050 0.000 2.218 268 D HA 0.034 4.671 4.640 -0.005 0.000 0.204 268 D C 2.716 179.053 176.300 0.062 0.000 0.976 268 D CA 1.800 55.830 54.000 0.049 0.000 0.853 268 D CB -0.582 40.240 40.800 0.037 0.000 0.939 268 D HN 0.747 nan 8.370 nan 0.000 0.481 269 A N 1.299 124.160 122.820 0.069 0.000 1.877 269 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 269 A C 2.451 180.098 177.584 0.105 0.000 1.186 269 A CA 2.001 54.086 52.037 0.079 0.000 0.620 269 A CB -1.123 17.922 19.000 0.074 0.000 0.822 269 A HN 0.308 nan 8.150 nan 0.000 0.443 270 G N -0.668 108.201 108.800 0.116 0.000 2.432 270 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.219 270 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.219 270 G C 1.381 176.393 174.900 0.186 0.000 1.135 270 G CA 0.990 46.184 45.100 0.156 0.000 0.767 270 G HN 0.461 nan 8.290 nan 0.000 0.550 271 E N 0.572 120.853 120.200 0.136 0.000 2.047 271 E HA -0.077 4.270 4.350 -0.005 0.000 0.191 271 E C 2.246 178.928 176.600 0.135 0.000 0.987 271 E CA 0.548 57.031 56.400 0.139 0.000 0.799 271 E CB -0.384 29.365 29.700 0.081 0.000 0.752 271 E HN 0.538 nan 8.360 nan 0.000 0.449 272 E N 0.542 120.789 120.200 0.079 0.000 2.118 272 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 272 E C 1.246 177.845 176.600 -0.000 0.000 0.992 272 E CA 1.072 57.466 56.400 -0.010 0.000 0.804 272 E CB 0.183 29.892 29.700 0.014 0.000 0.741 272 E HN 0.135 nan 8.360 nan 0.000 0.458 273 D N -0.520 119.997 120.400 0.195 0.000 2.162 273 D HA -0.088 4.549 4.640 -0.005 0.000 0.205 273 D C 1.604 178.152 176.300 0.415 0.000 0.964 273 D CA 0.398 54.627 54.000 0.383 0.000 0.847 273 D CB -0.438 40.593 40.800 0.385 0.000 0.988 273 D HN 0.148 nan 8.370 nan 0.000 0.480 274 F N 1.764 121.840 119.950 0.210 0.000 2.161 274 F HA -0.198 4.326 4.527 -0.006 0.000 0.300 274 F C 1.755 177.660 175.800 0.175 0.000 1.089 274 F CA 1.239 59.359 58.000 0.200 0.000 1.282 274 F CB -0.138 38.964 39.000 0.170 0.000 1.010 274 F HN -0.144 nan 8.300 nan 0.000 0.485 275 N N -0.657 118.147 118.700 0.173 0.000 2.244 275 N HA -0.175 4.562 4.740 -0.005 0.000 0.183 275 N C 1.780 177.270 175.510 -0.034 0.000 1.016 275 N CA 1.244 54.306 53.050 0.021 0.000 0.866 275 N CB -0.421 38.054 38.487 -0.019 0.000 0.980 275 N HN 0.328 nan 8.380 nan 0.000 0.430 276 H N 0.243 119.362 119.070 0.082 0.000 2.387 276 H HA -0.027 4.526 4.556 -0.005 0.000 0.299 276 H C 2.054 177.457 175.328 0.126 0.000 1.099 276 H CA 0.832 56.925 56.048 0.075 0.000 1.315 276 H CB -0.356 29.402 29.762 -0.007 0.000 1.380 276 H HN 0.234 nan 8.280 nan 0.000 0.513 277 L N 0.123 121.484 121.223 0.230 0.000 2.046 277 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 277 L C 2.423 179.250 176.870 -0.072 0.000 1.077 277 L CA 0.742 55.602 54.840 0.034 0.000 0.747 277 L CB -0.250 41.665 42.059 -0.240 0.000 0.896 277 L HN 0.204 nan 8.230 nan 0.000 0.432 278 I N -0.395 120.067 120.570 -0.179 0.000 2.110 278 I HA -0.252 3.914 4.170 -0.005 0.000 0.236 278 I C 2.564 178.635 176.117 -0.077 0.000 1.068 278 I CA 1.678 62.865 61.300 -0.189 0.000 1.333 278 I CB -1.614 36.299 38.000 -0.145 0.000 1.054 278 I HN 0.271 nan 8.210 nan 0.000 0.402 279 T N 1.169 115.722 114.554 -0.001 0.000 2.594 279 T HA -0.310 4.037 4.350 -0.005 0.000 0.266 279 T C 1.971 176.708 174.700 0.062 0.000 1.070 279 T CA 2.369 64.497 62.100 0.047 0.000 1.166 279 T CB -0.391 68.527 68.868 0.084 0.000 0.862 279 T HN 0.067 nan 8.240 nan 0.000 0.436 280 K N 1.447 121.905 120.400 0.097 0.000 2.001 280 K HA -0.008 4.309 4.320 -0.005 0.000 0.214 280 K C 2.407 179.062 176.600 0.092 0.000 1.050 280 K CA 1.804 58.177 56.287 0.144 0.000 0.934 280 K CB -1.097 31.557 32.500 0.257 0.000 0.718 280 K HN 0.357 nan 8.250 nan 0.000 0.443 281 A N 0.607 123.416 122.820 -0.019 0.000 1.902 281 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 281 A C 2.057 179.670 177.584 0.048 0.000 1.181 281 A CA 1.936 53.867 52.037 -0.175 0.000 0.623 281 A CB -0.577 17.829 19.000 -0.991 0.000 0.818 281 A HN 0.504 nan 8.150 nan 0.000 0.443 282 E N 0.191 120.428 120.200 0.063 0.000 2.070 282 E HA -0.215 4.132 4.350 -0.005 0.000 0.197 282 E C 2.431 179.178 176.600 0.245 0.000 1.004 282 E CA 1.800 58.359 56.400 0.266 0.000 0.805 282 E CB -0.245 29.548 29.700 0.155 0.000 0.744 282 E HN 0.816 nan 8.360 nan 0.000 0.451 283 S N 0.732 116.512 115.700 0.134 0.000 2.383 283 S HA -0.165 4.302 4.470 -0.005 0.000 0.229 283 S C 1.972 176.608 174.600 0.060 0.000 1.030 283 S CA 0.957 59.206 58.200 0.082 0.000 1.002 283 S CB -0.305 62.920 63.200 0.042 0.000 0.829 283 S HN 0.109 nan 8.310 nan 0.000 0.467 284 L N -0.470 120.788 121.223 0.058 0.000 2.395 284 L HA 0.230 4.567 4.340 -0.005 0.000 0.218 284 L C 2.307 179.321 176.870 0.240 0.000 1.130 284 L CA 0.836 55.677 54.840 0.002 0.000 0.826 284 L CB -0.558 41.337 42.059 -0.275 0.000 0.941 284 L HN 0.370 nan 8.230 nan 0.000 0.451 285 Y N 0.374 120.878 120.300 0.339 0.000 2.220 285 Y HA -0.195 4.352 4.550 -0.006 0.000 0.291 285 Y C 1.871 177.862 175.900 0.152 0.000 1.129 285 Y CA 1.399 59.715 58.100 0.361 0.000 1.161 285 Y CB 0.135 38.842 38.460 0.412 0.000 0.997 285 Y HN 0.183 nan 8.280 nan 0.000 0.522 286 D N -0.191 120.377 120.400 0.280 0.000 2.371 286 D HA -0.050 4.586 4.640 -0.005 0.000 0.234 286 D C 1.196 177.509 176.300 0.021 0.000 1.049 286 D CA 0.962 55.050 54.000 0.147 0.000 0.907 286 D CB -0.045 40.836 40.800 0.135 0.000 0.891 286 D HN 0.503 nan 8.370 nan 0.000 0.531 287 M N -1.679 117.904 119.600 -0.028 0.000 2.313 287 M HA 0.220 4.697 4.480 -0.005 0.000 0.273 287 M C 0.964 177.177 176.300 -0.145 0.000 1.049 287 M CA 0.141 55.382 55.300 -0.098 0.000 1.004 287 M CB 1.631 34.146 32.600 -0.142 0.000 1.461 287 M HN 0.074 nan 8.290 nan 0.000 0.514 288 G N 0.765 109.463 108.800 -0.170 0.000 2.192 288 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.193 288 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.193 288 G C -0.104 174.676 174.900 -0.199 0.000 0.999 288 G CA -0.582 44.394 45.100 -0.208 0.000 0.659 288 G HN 0.215 nan 8.290 nan 0.000 0.503 289 V N 1.990 121.814 119.914 -0.151 0.000 2.455 289 V HA 0.474 4.591 4.120 -0.005 0.000 0.273 289 V C 1.060 177.140 176.094 -0.023 0.000 1.045 289 V CA -0.130 62.118 62.300 -0.086 0.000 0.976 289 V CB 1.317 33.087 31.823 -0.089 0.000 0.993 289 V HN 0.272 nan 8.190 nan 0.000 0.475 290 R N 2.426 122.924 120.500 -0.004 0.000 2.613 290 R HA 0.398 4.734 4.340 -0.005 0.000 0.361 290 R C -0.270 176.151 176.300 0.202 0.000 1.072 290 R CA -0.076 56.125 56.100 0.169 0.000 1.089 290 R CB 0.927 31.287 30.300 0.100 0.000 1.343 290 R HN 0.611 nan 8.270 nan 0.000 0.571 291 S N 0.169 115.827 115.700 -0.070 0.000 2.546 291 S HA 0.743 5.209 4.470 -0.005 0.000 0.274 291 S C -1.247 173.120 174.600 -0.388 0.000 1.121 291 S CA -0.456 57.755 58.200 0.020 0.000 0.887 291 S CB 1.783 65.035 63.200 0.087 0.000 1.094 291 S HN 0.074 nan 8.310 nan 0.000 0.474 292 F N 0.670 120.780 119.950 0.267 0.000 2.631 292 F HA 0.802 5.325 4.527 -0.006 0.000 0.308 292 F C -0.001 175.783 175.800 -0.026 0.000 1.097 292 F CA -0.753 57.357 58.000 0.183 0.000 0.952 292 F CB 1.791 40.983 39.000 0.319 0.000 1.307 292 F HN 0.699 nan 8.300 nan 0.000 0.450 293 A N 2.250 125.016 122.820 -0.090 0.000 2.435 293 A HA 0.950 5.266 4.320 -0.005 0.000 0.304 293 A C -1.452 175.724 177.584 -0.681 0.000 1.064 293 A CA -0.651 51.116 52.037 -0.451 0.000 0.727 293 A CB 1.390 19.931 19.000 -0.765 0.000 1.284 293 A HN 0.695 nan 8.150 nan 0.000 0.415 294 I N 1.409 121.546 120.570 -0.722 0.000 2.512 294 I HA 0.331 4.498 4.170 -0.005 0.000 0.287 294 I C -1.473 174.211 176.117 -0.721 0.000 1.069 294 I CA -0.140 60.705 61.300 -0.758 0.000 1.056 294 I CB 1.722 39.347 38.000 -0.624 0.000 1.229 294 I HN 0.708 nan 8.210 nan 0.000 0.429 295 Y N 3.883 123.728 120.300 -0.759 0.000 2.393 295 Y HA 0.250 4.797 4.550 -0.005 0.000 0.341 295 Y C -0.330 175.068 175.900 -0.838 0.000 0.988 295 Y CA -0.690 57.053 58.100 -0.595 0.000 1.078 295 Y CB 2.254 40.519 38.460 -0.325 0.000 1.203 295 Y HN 0.634 nan 8.280 nan 0.000 0.453 296 W N 1.503 122.799 121.300 -0.008 0.000 2.653 296 W HA 0.095 4.752 4.660 -0.006 0.000 0.391 296 W C -0.121 176.329 176.519 -0.114 0.000 0.962 296 W CA -0.580 56.687 57.345 -0.129 0.000 1.900 296 W CB 0.470 29.822 29.460 -0.180 0.000 1.176 296 W HN 0.427 nan 8.180 nan 0.000 0.582 297 D N -0.114 120.265 120.400 -0.036 0.000 2.344 297 D HA 0.015 4.652 4.640 -0.005 0.000 0.244 297 D C 0.367 176.640 176.300 -0.045 0.000 1.134 297 D CA 0.159 54.090 54.000 -0.115 0.000 0.930 297 D CB 0.850 41.291 40.800 -0.599 0.000 1.175 297 D HN -0.085 nan 8.370 nan 0.000 0.437 298 D N -0.815 119.603 120.400 0.031 0.000 2.837 298 D HA -0.166 4.471 4.640 -0.005 0.000 0.230 298 D C 0.012 176.341 176.300 0.049 0.000 1.152 298 D CA 0.776 54.801 54.000 0.042 0.000 0.736 298 D CB -1.543 39.303 40.800 0.077 0.000 1.084 298 D HN 0.612 nan 8.370 nan 0.000 0.429 299 I N -4.479 116.127 120.570 0.060 0.000 2.910 299 I HA 0.386 4.553 4.170 -0.005 0.000 0.310 299 I C 1.169 177.327 176.117 0.069 0.000 1.043 299 I CA -1.019 60.332 61.300 0.084 0.000 1.053 299 I CB 1.567 39.653 38.000 0.145 0.000 1.242 299 I HN -0.397 nan 8.210 nan 0.000 0.452 300 Q N 1.039 120.885 119.800 0.077 0.000 2.212 300 Q HA 0.019 4.356 4.340 -0.005 0.000 0.199 300 Q C -0.180 175.873 176.000 0.089 0.000 0.950 300 Q CA 0.921 56.758 55.803 0.058 0.000 0.863 300 Q CB -0.306 28.462 28.738 0.050 0.000 0.944 300 Q HN 0.762 nan 8.270 nan 0.000 0.465 301 D N 1.487 121.983 120.400 0.161 0.000 2.358 301 D HA 0.018 4.655 4.640 -0.005 0.000 0.258 301 D C -0.536 175.894 176.300 0.216 0.000 1.223 301 D CA 0.264 54.386 54.000 0.203 0.000 0.886 301 D CB 0.457 41.444 40.800 0.311 0.000 1.120 301 D HN -0.210 nan 8.370 nan 0.000 0.482 302 K N 2.439 122.904 120.400 0.109 0.000 2.847 302 K HA 0.219 4.536 4.320 -0.005 0.000 0.213 302 K C -0.612 176.004 176.600 0.026 0.000 1.174 302 K CA -0.377 55.982 56.287 0.119 0.000 1.095 302 K CB 0.607 33.139 32.500 0.053 0.000 1.581 302 K HN 0.210 nan 8.250 nan 0.000 0.514 303 S N 1.671 117.189 115.700 -0.304 0.000 3.489 303 S HA 0.142 4.609 4.470 -0.005 0.000 0.227 303 S C 1.270 175.337 174.600 -0.889 0.000 1.360 303 S CA -0.463 57.419 58.200 -0.530 0.000 0.934 303 S CB 0.910 63.770 63.200 -0.567 0.000 1.410 303 S HN 0.582 nan 8.310 nan 0.000 0.483 304 A N 3.040 125.470 122.820 -0.649 0.000 1.892 304 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 304 A C 2.320 179.527 177.584 -0.629 0.000 1.188 304 A CA 1.958 53.463 52.037 -0.887 0.000 0.631 304 A CB -0.987 17.468 19.000 -0.910 0.000 0.822 304 A HN 0.777 nan 8.150 nan 0.000 0.447 305 A N -0.726 121.792 122.820 -0.503 0.000 1.933 305 A HA -0.142 4.174 4.320 -0.005 0.000 0.218 305 A C 2.137 179.459 177.584 -0.436 0.000 1.175 305 A CA 1.796 53.590 52.037 -0.406 0.000 0.628 305 A CB -0.370 18.452 19.000 -0.297 0.000 0.814 305 A HN 0.561 nan 8.150 nan 0.000 0.444 306 K N -1.254 118.795 120.400 -0.584 0.000 2.103 306 K HA -0.066 4.251 4.320 -0.005 0.000 0.204 306 K C 1.858 178.108 176.600 -0.583 0.000 1.052 306 K CA 1.271 57.144 56.287 -0.689 0.000 0.945 306 K CB -0.314 31.459 32.500 -1.211 0.000 0.722 306 K HN 0.745 nan 8.250 nan 0.000 0.443 307 H N 0.146 118.747 119.070 -0.781 0.000 2.290 307 H HA -0.116 4.437 4.556 -0.006 0.000 0.298 307 H C 2.200 177.255 175.328 -0.456 0.000 1.087 307 H CA 0.878 56.374 56.048 -0.920 0.000 1.291 307 H CB 0.011 29.118 29.762 -1.091 0.000 1.369 307 H HN 0.249 nan 8.280 nan 0.000 0.492 308 A N 1.028 123.596 122.820 -0.420 0.000 1.933 308 A HA -0.239 4.078 4.320 -0.005 0.000 0.218 308 A C 2.209 179.682 177.584 -0.185 0.000 1.175 308 A CA 1.696 53.444 52.037 -0.482 0.000 0.628 308 A CB -0.475 18.088 19.000 -0.729 0.000 0.814 308 A HN 0.454 nan 8.150 nan 0.000 0.444 309 Q N -0.694 119.009 119.800 -0.161 0.000 2.167 309 Q HA -0.082 4.255 4.340 -0.005 0.000 0.202 309 Q C 2.074 178.116 176.000 0.070 0.000 0.970 309 Q CA 1.455 57.220 55.803 -0.064 0.000 0.855 309 Q CB -0.274 28.405 28.738 -0.098 0.000 0.911 309 Q HN 0.490 nan 8.270 nan 0.000 0.438 310 V N 0.836 120.863 119.914 0.189 0.000 2.295 310 V HA -0.264 3.852 4.120 -0.005 0.000 0.246 310 V C 2.101 178.472 176.094 0.462 0.000 1.049 310 V CA 1.560 64.115 62.300 0.425 0.000 1.024 310 V CB -0.468 31.740 31.823 0.641 0.000 0.648 310 V HN 0.372 nan 8.190 nan 0.000 0.447 311 L N 0.066 121.513 121.223 0.372 0.000 2.046 311 L HA -0.181 4.155 4.340 -0.005 0.000 0.208 311 L C 2.471 179.515 176.870 0.290 0.000 1.077 311 L CA 1.566 56.607 54.840 0.335 0.000 0.747 311 L CB -0.797 41.432 42.059 0.284 0.000 0.896 311 L HN 0.377 nan 8.230 nan 0.000 0.432 312 N N -0.158 118.645 118.700 0.172 0.000 2.106 312 N HA -0.142 4.595 4.740 -0.005 0.000 0.188 312 N C 1.911 177.516 175.510 0.157 0.000 1.029 312 N CA 0.906 54.030 53.050 0.123 0.000 0.848 312 N CB -0.291 38.214 38.487 0.030 0.000 1.007 312 N HN 0.152 nan 8.380 nan 0.000 0.423 313 R N 0.042 120.630 120.500 0.145 0.000 2.113 313 R HA -0.155 4.182 4.340 -0.005 0.000 0.244 313 R C 2.073 178.611 176.300 0.398 0.000 1.142 313 R CA 1.178 57.349 56.100 0.118 0.000 0.953 313 R CB -0.845 29.334 30.300 -0.201 0.000 0.860 313 R HN 0.277 nan 8.270 nan 0.000 0.438 314 F N 1.587 121.801 119.950 0.441 0.000 2.234 314 F HA -0.188 4.336 4.527 -0.005 0.000 0.299 314 F C 2.160 178.118 175.800 0.263 0.000 1.087 314 F CA 1.472 59.696 58.000 0.374 0.000 1.340 314 F CB -0.273 38.862 39.000 0.225 0.000 1.031 314 F HN 0.048 nan 8.300 nan 0.000 0.500 315 N N 0.455 119.376 118.700 0.369 0.000 2.120 315 N HA -0.200 4.537 4.740 -0.005 0.000 0.188 315 N C 1.794 177.377 175.510 0.121 0.000 1.024 315 N CA 1.606 54.799 53.050 0.238 0.000 0.852 315 N CB -0.202 38.408 38.487 0.206 0.000 1.003 315 N HN 0.301 nan 8.380 nan 0.000 0.424 316 E N 0.673 120.939 120.200 0.110 0.000 2.008 316 E HA -0.008 4.339 4.350 -0.005 0.000 0.191 316 E C 1.638 178.254 176.600 0.027 0.000 0.986 316 E CA 1.252 57.685 56.400 0.056 0.000 0.807 316 E CB -0.157 29.572 29.700 0.047 0.000 0.766 316 E HN 0.402 nan 8.360 nan 0.000 0.450 317 E N -1.252 118.988 120.200 0.066 0.000 2.268 317 E HA -0.114 4.233 4.350 -0.005 0.000 0.195 317 E C 1.353 177.939 176.600 -0.024 0.000 0.995 317 E CA 0.589 57.024 56.400 0.057 0.000 0.836 317 E CB 0.087 29.899 29.700 0.188 0.000 0.763 317 E HN 0.213 nan 8.360 nan 0.000 0.491 318 F N -0.293 119.440 119.950 -0.362 0.000 2.444 318 F HA 0.018 4.542 4.527 -0.005 0.000 0.263 318 F C 2.022 177.584 175.800 -0.397 0.000 0.912 318 F CA 0.135 57.785 58.000 -0.584 0.000 1.122 318 F CB -0.410 37.790 39.000 -1.333 0.000 1.246 318 F HN -0.307 nan 8.300 nan 0.000 0.752 319 V N 1.503 121.309 119.914 -0.179 0.000 2.231 319 V HA -0.396 3.721 4.120 -0.005 0.000 0.250 319 V C 2.281 178.324 176.094 -0.085 0.000 1.058 319 V CA 2.701 64.975 62.300 -0.043 0.000 1.022 319 V CB -0.737 31.187 31.823 0.167 0.000 0.640 319 V HN 0.286 nan 8.190 nan 0.000 0.445 320 K N -0.413 119.958 120.400 -0.048 0.000 2.062 320 K HA 0.037 4.354 4.320 -0.005 0.000 0.205 320 K C 2.179 178.730 176.600 -0.082 0.000 1.051 320 K CA 1.142 57.409 56.287 -0.033 0.000 0.941 320 K CB -0.396 32.106 32.500 0.003 0.000 0.719 320 K HN 0.464 nan 8.250 nan 0.000 0.440 321 A N 1.340 124.083 122.820 -0.128 0.000 2.186 321 A HA -0.151 4.165 4.320 -0.005 0.000 0.219 321 A C 1.597 179.051 177.584 -0.217 0.000 1.159 321 A CA 1.422 53.368 52.037 -0.151 0.000 0.680 321 A CB -0.097 18.811 19.000 -0.154 0.000 0.787 321 A HN 0.076 nan 8.150 nan 0.000 0.467 322 K N -2.373 117.857 120.400 -0.283 0.000 2.335 322 K HA 0.186 4.502 4.320 -0.005 0.000 0.195 322 K C 1.592 178.137 176.600 -0.092 0.000 1.058 322 K CA 0.900 57.007 56.287 -0.300 0.000 0.988 322 K CB -0.147 32.013 32.500 -0.566 0.000 0.880 322 K HN 0.655 nan 8.250 nan 0.000 0.513 323 G N 2.787 111.557 108.800 -0.049 0.000 2.328 323 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.256 323 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.256 323 G C 0.273 175.205 174.900 0.054 0.000 1.014 323 G CA 1.012 46.117 45.100 0.009 0.000 0.620 323 G HN 0.467 nan 8.290 nan 0.000 0.530 324 D N 0.052 120.506 120.400 0.091 0.000 2.696 324 D HA 0.422 5.059 4.640 -0.005 0.000 0.269 324 D C 0.112 176.519 176.300 0.179 0.000 1.319 324 D CA -0.219 53.853 54.000 0.120 0.000 0.826 324 D CB 0.140 41.004 40.800 0.106 0.000 1.086 324 D HN 0.353 nan 8.370 nan 0.000 0.481 325 V N 0.902 120.934 119.914 0.195 0.000 2.417 325 V HA 0.245 4.362 4.120 -0.005 0.000 0.291 325 V C 0.699 176.945 176.094 0.253 0.000 1.024 325 V CA -0.979 61.494 62.300 0.288 0.000 0.861 325 V CB 1.927 33.953 31.823 0.338 0.000 0.985 325 V HN 0.017 nan 8.190 nan 0.000 0.436 326 K N 3.887 124.448 120.400 0.269 0.000 2.234 326 K HA 0.238 4.555 4.320 -0.005 0.000 0.251 326 K C -2.334 174.426 176.600 0.266 0.000 1.011 326 K CA -1.300 55.131 56.287 0.239 0.000 0.889 326 K CB 0.120 32.760 32.500 0.234 0.000 1.011 326 K HN 0.376 nan 8.250 nan 0.000 0.505 327 P HA -0.031 nan 4.420 nan 0.000 0.264 327 P C 0.005 177.453 177.300 0.247 0.000 1.183 327 P CA 0.108 63.341 63.100 0.221 0.000 0.763 327 P CB 0.361 32.174 31.700 0.189 0.000 0.807 328 L N 3.985 125.368 121.223 0.267 0.000 2.525 328 L HA 0.096 4.433 4.340 -0.005 0.000 0.278 328 L C 0.122 177.084 176.870 0.153 0.000 1.218 328 L CA 0.355 55.354 54.840 0.265 0.000 0.878 328 L CB 0.046 42.288 42.059 0.305 0.000 1.127 328 L HN 0.311 nan 8.230 nan 0.000 0.492 329 I N 3.416 124.036 120.570 0.083 0.000 2.493 329 I HA 0.387 4.553 4.170 -0.005 0.000 0.298 329 I C 0.088 176.218 176.117 0.022 0.000 0.998 329 I CA -0.132 61.167 61.300 -0.001 0.000 1.137 329 I CB 2.017 39.958 38.000 -0.098 0.000 1.310 329 I HN 0.483 nan 8.210 nan 0.000 0.445 330 T N 4.608 119.250 114.554 0.148 0.000 2.883 330 T HA 0.698 5.045 4.350 -0.005 0.000 0.301 330 T C -1.455 173.462 174.700 0.361 0.000 1.158 330 T CA -0.566 61.702 62.100 0.281 0.000 1.007 330 T CB 1.646 70.761 68.868 0.411 0.000 1.186 330 T HN 0.451 nan 8.240 nan 0.000 0.499 331 V N 1.976 122.129 119.914 0.398 0.000 2.495 331 V HA 0.883 5.000 4.120 -0.005 0.000 0.298 331 V C -2.997 173.201 176.094 0.173 0.000 1.031 331 V CA -2.627 59.745 62.300 0.120 0.000 0.871 331 V CB 1.240 32.897 31.823 -0.276 0.000 0.988 331 V HN 0.674 nan 8.190 nan 0.000 0.432 332 P HA 0.431 nan 4.420 nan 0.000 0.281 332 P C 0.786 178.110 177.300 0.041 0.000 1.264 332 P CA -0.311 62.688 63.100 -0.168 0.000 0.824 332 P CB 1.020 32.348 31.700 -0.620 0.000 1.092 333 T N -1.328 113.218 114.554 -0.013 0.000 2.881 333 T HA -0.102 4.244 4.350 -0.005 0.000 0.270 333 T C 0.328 174.856 174.700 -0.286 0.000 1.068 333 T CA 1.401 63.417 62.100 -0.139 0.000 1.131 333 T CB -0.435 68.265 68.868 -0.281 0.000 0.871 333 T HN 0.476 nan 8.240 nan 0.000 0.479 334 E N 0.906 120.849 120.200 -0.429 0.000 2.081 334 E HA 0.256 4.603 4.350 -0.005 0.000 0.281 334 E C -0.328 176.184 176.600 -0.146 0.000 0.986 334 E CA -0.403 55.803 56.400 -0.324 0.000 0.796 334 E CB 0.612 30.181 29.700 -0.218 0.000 1.085 334 E HN 0.665 nan 8.360 nan 0.000 0.398 335 Y N 0.995 121.236 120.300 -0.098 0.000 2.563 335 Y HA 0.247 4.793 4.550 -0.005 0.000 0.250 335 Y C -0.186 175.759 175.900 0.074 0.000 1.126 335 Y CA -0.835 57.242 58.100 -0.038 0.000 1.231 335 Y CB 0.526 38.879 38.460 -0.178 0.000 1.288 335 Y HN 0.204 nan 8.280 nan 0.000 0.537 336 D N -0.153 120.107 120.400 -0.234 0.000 2.481 336 D HA 0.153 4.790 4.640 -0.005 0.000 0.244 336 D C 0.122 176.469 176.300 0.079 0.000 1.057 336 D CA -0.427 53.584 54.000 0.019 0.000 0.848 336 D CB 2.422 43.145 40.800 -0.129 0.000 1.388 336 D HN 0.016 nan 8.370 nan 0.000 0.475 337 T N 1.921 116.623 114.554 0.247 0.000 2.680 337 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 337 T C 1.874 176.605 174.700 0.053 0.000 1.033 337 T CA 2.011 64.210 62.100 0.164 0.000 1.152 337 T CB -0.572 68.429 68.868 0.221 0.000 0.859 337 T HN 0.744 nan 8.240 nan 0.000 0.452 338 G N 0.815 109.627 108.800 0.019 0.000 2.422 338 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.218 338 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.218 338 G C 1.718 176.579 174.900 -0.064 0.000 1.146 338 G CA 0.838 45.925 45.100 -0.023 0.000 0.769 338 G HN 0.643 nan 8.290 nan 0.000 0.547 339 A N -0.108 122.642 122.820 -0.118 0.000 2.072 339 A HA 0.361 4.678 4.320 -0.005 0.000 0.216 339 A C 2.278 179.800 177.584 -0.105 0.000 1.156 339 A CA 1.065 53.004 52.037 -0.163 0.000 0.701 339 A CB -0.115 18.700 19.000 -0.308 0.000 0.816 339 A HN 0.391 nan 8.150 nan 0.000 0.458 340 M N -1.146 118.427 119.600 -0.046 0.000 2.516 340 M HA 0.176 4.652 4.480 -0.005 0.000 0.259 340 M C -0.495 175.813 176.300 0.013 0.000 1.146 340 M CA 0.541 55.848 55.300 0.012 0.000 1.122 340 M CB 0.822 33.461 32.600 0.065 0.000 1.341 340 M HN 0.029 nan 8.290 nan 0.000 0.478 341 V N -0.654 119.260 119.914 0.000 0.000 2.876 341 V HA 0.514 4.631 4.120 -0.005 0.000 0.312 341 V C -0.911 175.178 176.094 -0.009 0.000 1.085 341 V CA -0.743 61.555 62.300 -0.003 0.000 0.945 341 V CB 2.137 33.962 31.823 0.003 0.000 1.017 341 V HN 0.093 nan 8.190 nan 0.000 0.428 342 S N 3.550 119.242 115.700 -0.012 0.000 2.677 342 S HA 0.509 4.976 4.470 -0.005 0.000 0.283 342 S C 0.075 174.667 174.600 -0.012 0.000 1.159 342 S CA -0.370 57.822 58.200 -0.012 0.000 1.001 342 S CB 0.548 63.739 63.200 -0.015 0.000 1.032 342 S HN 0.888 nan 8.310 nan 0.000 0.487 343 N N 2.758 121.452 118.700 -0.009 0.000 2.776 343 N HA -0.170 4.567 4.740 -0.005 0.000 0.249 343 N C 0.741 176.244 175.510 -0.012 0.000 1.111 343 N CA 1.679 54.723 53.050 -0.010 0.000 0.711 343 N CB -1.347 37.133 38.487 -0.012 0.000 1.065 343 N HN 1.673 nan 8.380 nan 0.000 0.556 344 G N -1.552 107.240 108.800 -0.012 0.000 2.184 344 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.264 344 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.264 344 G C -0.170 174.715 174.900 -0.025 0.000 0.975 344 G CA 0.921 46.011 45.100 -0.017 0.000 0.642 344 G HN 0.507 nan 8.290 nan 0.000 0.536 345 Q N 0.232 120.017 119.800 -0.025 0.000 2.387 345 Q HA 0.499 4.836 4.340 -0.005 0.000 0.273 345 Q C -2.564 173.418 176.000 -0.030 0.000 1.089 345 Q CA -1.904 53.880 55.803 -0.031 0.000 0.824 345 Q CB 2.575 31.295 28.738 -0.029 0.000 1.367 345 Q HN 0.232 nan 8.270 nan 0.000 0.443 346 P HA 0.107 nan 4.420 nan 0.000 0.269 346 P C -0.237 177.051 177.300 -0.019 0.000 1.215 346 P CA 0.060 63.140 63.100 -0.033 0.000 0.780 346 P CB 1.010 32.672 31.700 -0.065 0.000 0.898 347 R N 0.941 121.442 120.500 0.001 0.000 2.652 347 R HA 0.364 4.701 4.340 -0.005 0.000 0.272 347 R C 1.808 178.121 176.300 0.023 0.000 1.162 347 R CA -0.293 55.813 56.100 0.009 0.000 1.199 347 R CB -0.095 30.213 30.300 0.013 0.000 1.166 347 R HN 0.455 nan 8.270 nan 0.000 0.597 348 A N 0.568 123.403 122.820 0.026 0.000 1.883 348 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 348 A C 2.036 179.644 177.584 0.040 0.000 1.186 348 A CA 1.537 53.584 52.037 0.015 0.000 0.624 348 A CB -0.829 18.175 19.000 0.007 0.000 0.822 348 A HN 0.848 nan 8.150 nan 0.000 0.444 349 Y N 0.887 121.163 120.300 -0.040 0.000 2.145 349 Y HA -0.200 4.347 4.550 -0.005 0.000 0.286 349 Y C 2.705 178.620 175.900 0.025 0.000 1.145 349 Y CA 2.448 60.534 58.100 -0.024 0.000 1.148 349 Y CB -0.525 37.917 38.460 -0.031 0.000 0.981 349 Y HN 0.301 nan 8.280 nan 0.000 0.507 350 T N 1.014 115.736 114.554 0.280 0.000 2.746 350 T HA -0.212 4.134 4.350 -0.005 0.000 0.267 350 T C 1.904 176.594 174.700 -0.018 0.000 1.039 350 T CA 1.586 63.798 62.100 0.187 0.000 1.142 350 T CB -0.353 68.603 68.868 0.147 0.000 0.866 350 T HN 0.343 nan 8.240 nan 0.000 0.444 351 R N 0.602 121.073 120.500 -0.048 0.000 2.096 351 R HA -0.078 4.258 4.340 -0.005 0.000 0.240 351 R C 2.332 178.553 176.300 -0.131 0.000 1.139 351 R CA 1.641 57.678 56.100 -0.105 0.000 0.952 351 R CB -0.434 29.820 30.300 -0.076 0.000 0.854 351 R HN 0.395 nan 8.270 nan 0.000 0.436 352 I N -0.185 120.305 120.570 -0.132 0.000 2.353 352 I HA -0.209 3.958 4.170 -0.005 0.000 0.248 352 I C 2.085 178.080 176.117 -0.203 0.000 1.119 352 I CA 0.726 61.920 61.300 -0.177 0.000 1.417 352 I CB -0.240 37.632 38.000 -0.214 0.000 1.078 352 I HN 0.179 nan 8.210 nan 0.000 0.421 353 F N 1.755 121.499 119.950 -0.344 0.000 2.075 353 F HA -0.245 4.279 4.527 -0.005 0.000 0.297 353 F C 2.615 178.330 175.800 -0.141 0.000 1.113 353 F CA 1.688 59.533 58.000 -0.259 0.000 1.218 353 F CB -0.312 38.574 39.000 -0.191 0.000 0.984 353 F HN 0.003 nan 8.300 nan 0.000 0.472 354 A N 0.507 123.272 122.820 -0.092 0.000 1.927 354 A HA -0.317 3.999 4.320 -0.005 0.000 0.220 354 A C 1.891 179.363 177.584 -0.187 0.000 1.185 354 A CA 2.364 54.153 52.037 -0.414 0.000 0.639 354 A CB -1.079 17.497 19.000 -0.706 0.000 0.820 354 A HN 0.674 nan 8.150 nan 0.000 0.451 355 E N -1.642 118.455 120.200 -0.170 0.000 2.385 355 E HA 0.014 4.360 4.350 -0.005 0.000 0.194 355 E C 1.442 177.965 176.600 -0.128 0.000 1.013 355 E CA 1.175 57.497 56.400 -0.130 0.000 0.866 355 E CB -0.510 29.118 29.700 -0.120 0.000 0.832 355 E HN 0.410 nan 8.360 nan 0.000 0.500 356 T N 0.165 114.609 114.554 -0.182 0.000 3.009 356 T HA 0.086 4.432 4.350 -0.005 0.000 0.258 356 T C 0.718 175.308 174.700 -0.184 0.000 1.063 356 T CA 0.221 62.202 62.100 -0.198 0.000 1.139 356 T CB 0.288 68.992 68.868 -0.274 0.000 0.890 356 T HN 0.070 nan 8.240 nan 0.000 0.471 357 V N 3.103 122.891 119.914 -0.209 0.000 2.530 357 V HA 0.183 4.299 4.120 -0.005 0.000 0.282 357 V C -0.614 175.477 176.094 -0.006 0.000 1.048 357 V CA -0.825 61.382 62.300 -0.154 0.000 0.997 357 V CB 0.705 32.397 31.823 -0.218 0.000 0.987 357 V HN 0.274 nan 8.190 nan 0.000 0.477 358 D N 9.264 129.678 120.400 0.023 0.000 2.493 358 D HA 0.111 4.747 4.640 -0.005 0.000 0.240 358 D C -1.282 175.071 176.300 0.089 0.000 1.142 358 D CA -1.277 52.755 54.000 0.054 0.000 0.872 358 D CB 1.075 41.918 40.800 0.072 0.000 1.173 358 D HN 0.414 nan 8.370 nan 0.000 0.467 359 P HA -0.195 nan 4.420 nan 0.000 0.218 359 P C 0.862 178.227 177.300 0.108 0.000 1.146 359 P CA 1.225 64.383 63.100 0.097 0.000 0.820 359 P CB 0.077 31.822 31.700 0.074 0.000 0.778 360 S N -1.976 113.787 115.700 0.106 0.000 2.603 360 S HA 0.098 4.564 4.470 -0.005 0.000 0.220 360 S C 0.821 175.501 174.600 0.134 0.000 0.967 360 S CA -0.240 58.029 58.200 0.115 0.000 0.920 360 S CB -0.852 62.413 63.200 0.110 0.000 0.773 360 S HN 0.052 nan 8.310 nan 0.000 0.529 361 I N 2.453 123.106 120.570 0.139 0.000 2.353 361 I HA 0.268 4.434 4.170 -0.005 0.000 0.293 361 I C -0.019 176.174 176.117 0.127 0.000 0.992 361 I CA -0.567 60.823 61.300 0.150 0.000 1.268 361 I CB 1.156 39.259 38.000 0.173 0.000 1.387 361 I HN 0.104 nan 8.210 nan 0.000 0.478 362 E N 5.886 126.138 120.200 0.087 0.000 2.223 362 E HA 0.234 4.580 4.350 -0.005 0.000 0.282 362 E C -0.807 175.801 176.600 0.014 0.000 1.046 362 E CA -0.260 56.148 56.400 0.014 0.000 0.857 362 E CB 1.838 31.450 29.700 -0.145 0.000 1.055 362 E HN 0.235 nan 8.360 nan 0.000 0.409 363 V N 5.086 124.999 119.914 -0.002 0.000 2.427 363 V HA 0.306 4.422 4.120 -0.005 0.000 0.286 363 V C 0.352 176.451 176.094 0.009 0.000 1.034 363 V CA -0.509 61.769 62.300 -0.037 0.000 0.893 363 V CB 1.311 32.945 31.823 -0.315 0.000 0.982 363 V HN 0.586 nan 8.190 nan 0.000 0.452 364 M N 5.110 124.762 119.600 0.086 0.000 2.264 364 M HA 0.506 4.983 4.480 -0.005 0.000 0.352 364 M C -0.690 175.783 176.300 0.287 0.000 1.173 364 M CA -0.190 55.231 55.300 0.201 0.000 1.075 364 M CB 1.514 34.236 32.600 0.203 0.000 1.621 364 M HN 0.883 nan 8.290 nan 0.000 0.457 365 W N 1.879 123.228 121.300 0.081 0.000 2.975 365 W HA 0.599 5.255 4.660 -0.006 0.000 0.342 365 W C 0.035 176.674 176.519 0.199 0.000 1.168 365 W CA -0.649 56.765 57.345 0.115 0.000 1.141 365 W CB 0.973 30.484 29.460 0.086 0.000 1.445 365 W HN 0.707 nan 8.180 nan 0.000 0.560 366 T N -0.000 114.430 114.554 -0.206 0.000 3.069 366 T HA 0.508 4.855 4.350 -0.005 0.000 0.252 366 T C 0.839 175.297 174.700 -0.405 0.000 1.053 366 T CA 0.568 62.544 62.100 -0.206 0.000 0.964 366 T CB -0.317 68.560 68.868 0.014 0.000 1.005 366 T HN 1.857 nan 8.240 nan 0.000 0.532 367 G N 2.062 110.207 108.800 -1.092 0.000 2.472 367 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.205 367 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.205 367 G C -2.493 172.494 174.900 0.145 0.000 1.270 367 G CA -0.347 44.508 45.100 -0.408 0.000 0.974 367 G HN 0.088 nan 8.290 nan 0.000 0.542 368 P HA 0.248 nan 4.420 nan 0.000 0.226 368 P C 0.920 178.287 177.300 0.112 0.000 1.153 368 P CA 2.135 65.351 63.100 0.193 0.000 0.777 368 P CB 0.129 31.924 31.700 0.159 0.000 0.794 369 G N -2.435 106.413 108.800 0.081 0.000 2.692 369 G HA2 0.315 4.272 3.960 -0.005 0.000 0.291 369 G HA3 0.315 4.272 3.960 -0.005 0.000 0.291 369 G C 0.555 175.472 174.900 0.028 0.000 1.423 369 G CA -0.492 44.632 45.100 0.039 0.000 0.843 369 G HN -0.234 nan 8.290 nan 0.000 0.486 370 V N -0.446 119.492 119.914 0.039 0.000 2.252 370 V HA -0.084 4.032 4.120 -0.005 0.000 0.249 370 V C 1.088 177.199 176.094 0.030 0.000 1.056 370 V CA 1.453 63.816 62.300 0.105 0.000 1.022 370 V CB -0.633 31.289 31.823 0.165 0.000 0.641 370 V HN 0.428 nan 8.190 nan 0.000 0.445 371 V N 1.086 120.996 119.914 -0.007 0.000 2.398 371 V HA 0.508 4.625 4.120 -0.005 0.000 0.282 371 V C -0.311 175.685 176.094 -0.164 0.000 1.014 371 V CA -0.207 61.968 62.300 -0.208 0.000 0.838 371 V CB 1.157 32.727 31.823 -0.421 0.000 1.018 371 V HN 0.541 nan 8.190 nan 0.000 0.432 372 T N 0.410 114.876 114.554 -0.147 0.000 2.901 372 T HA 0.419 4.766 4.350 -0.005 0.000 0.293 372 T C 0.813 175.548 174.700 0.060 0.000 1.084 372 T CA -0.816 61.276 62.100 -0.014 0.000 1.008 372 T CB 1.850 70.766 68.868 0.081 0.000 1.170 372 T HN 0.241 nan 8.240 nan 0.000 0.509 373 N N 0.856 119.610 118.700 0.090 0.000 2.058 373 N HA -0.014 4.723 4.740 -0.005 0.000 0.191 373 N C 0.362 176.003 175.510 0.219 0.000 1.037 373 N CA 1.290 54.415 53.050 0.125 0.000 0.848 373 N CB -0.034 38.499 38.487 0.077 0.000 1.021 373 N HN 0.703 nan 8.380 nan 0.000 0.422 374 E N -0.978 119.345 120.200 0.204 0.000 2.416 374 E HA 0.511 4.858 4.350 -0.005 0.000 0.273 374 E C -0.820 175.865 176.600 0.141 0.000 0.935 374 E CA -0.570 55.902 56.400 0.120 0.000 0.784 374 E CB 2.554 32.280 29.700 0.043 0.000 1.301 374 E HN -0.085 nan 8.360 nan 0.000 0.454 375 I N 2.664 123.241 120.570 0.011 0.000 2.466 375 I HA 0.296 4.463 4.170 -0.005 0.000 0.279 375 I C -2.464 173.701 176.117 0.081 0.000 1.033 375 I CA -2.177 59.166 61.300 0.072 0.000 1.123 375 I CB 1.310 39.313 38.000 0.005 0.000 1.237 375 I HN 0.116 nan 8.210 nan 0.000 0.460 376 P HA 0.121 nan 4.420 nan 0.000 0.274 376 P C 0.768 178.156 177.300 0.145 0.000 1.231 376 P CA -0.538 62.622 63.100 0.101 0.000 0.790 376 P CB 1.220 32.972 31.700 0.086 0.000 0.951 377 L N 2.864 124.172 121.223 0.142 0.000 2.010 377 L HA -0.314 4.023 4.340 -0.005 0.000 0.219 377 L C 2.329 179.290 176.870 0.152 0.000 1.077 377 L CA 2.935 57.891 54.840 0.194 0.000 0.773 377 L CB -1.627 40.541 42.059 0.182 0.000 0.892 377 L HN 0.520 nan 8.230 nan 0.000 0.436 378 S N -1.685 114.075 115.700 0.099 0.000 2.387 378 S HA -0.294 4.172 4.470 -0.005 0.000 0.230 378 S C 1.848 176.460 174.600 0.020 0.000 1.035 378 S CA 1.536 59.761 58.200 0.041 0.000 1.014 378 S CB -1.019 62.207 63.200 0.045 0.000 0.836 378 S HN 0.668 nan 8.310 nan 0.000 0.466 379 D N 1.858 122.315 120.400 0.095 0.000 2.117 379 D HA 0.017 4.654 4.640 -0.005 0.000 0.197 379 D C 2.065 178.419 176.300 0.090 0.000 0.987 379 D CA 1.421 55.508 54.000 0.145 0.000 0.829 379 D CB -0.534 40.440 40.800 0.290 0.000 0.961 379 D HN 0.528 nan 8.370 nan 0.000 0.460 380 A N 0.007 122.911 122.820 0.139 0.000 1.929 380 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 380 A C 2.151 179.487 177.584 -0.414 0.000 1.176 380 A CA 1.471 53.514 52.037 0.010 0.000 0.628 380 A CB -0.769 18.439 19.000 0.347 0.000 0.816 380 A HN 0.372 nan 8.150 nan 0.000 0.444 381 Q N -0.720 118.708 119.800 -0.620 0.000 2.096 381 Q HA -0.225 4.112 4.340 -0.005 0.000 0.204 381 Q C 2.003 177.684 176.000 -0.530 0.000 0.982 381 Q CA 1.930 57.088 55.803 -1.074 0.000 0.850 381 Q CB -0.255 28.102 28.738 -0.635 0.000 0.901 381 Q HN 0.554 nan 8.270 nan 0.000 0.422 382 L N 0.517 121.556 121.223 -0.306 0.000 1.976 382 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 382 L C 2.153 178.888 176.870 -0.225 0.000 1.071 382 L CA 1.555 56.276 54.840 -0.198 0.000 0.746 382 L CB -0.644 41.349 42.059 -0.109 0.000 0.890 382 L HN 0.279 nan 8.230 nan 0.000 0.432 383 I N -0.646 119.728 120.570 -0.328 0.000 2.226 383 I HA -0.239 3.928 4.170 -0.005 0.000 0.245 383 I C 2.787 178.744 176.117 -0.268 0.000 1.100 383 I CA 1.729 62.788 61.300 -0.402 0.000 1.374 383 I CB -1.681 35.724 38.000 -0.991 0.000 1.057 383 I HN 0.438 nan 8.210 nan 0.000 0.413 384 S N 0.797 116.306 115.700 -0.319 0.000 2.382 384 S HA -0.108 4.358 4.470 -0.005 0.000 0.228 384 S C 2.223 176.791 174.600 -0.053 0.000 1.027 384 S CA 1.434 59.554 58.200 -0.134 0.000 0.991 384 S CB -0.662 62.493 63.200 -0.075 0.000 0.823 384 S HN 0.506 nan 8.310 nan 0.000 0.469 385 G N 1.933 110.659 108.800 -0.123 0.000 2.514 385 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.217 385 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.217 385 G C 1.402 176.276 174.900 -0.043 0.000 1.198 385 G CA 1.171 46.230 45.100 -0.069 0.000 0.780 385 G HN 0.575 nan 8.290 nan 0.000 0.565 386 I N -0.894 119.638 120.570 -0.063 0.000 2.194 386 I HA -0.223 3.944 4.170 -0.005 0.000 0.246 386 I C 2.203 178.224 176.117 -0.159 0.000 1.093 386 I CA 1.213 62.449 61.300 -0.108 0.000 1.355 386 I CB -0.152 37.781 38.000 -0.113 0.000 1.046 386 I HN 0.185 nan 8.210 nan 0.000 0.413 387 Y N -0.360 119.921 120.300 -0.033 0.000 2.457 387 Y HA 0.017 4.563 4.550 -0.006 0.000 0.263 387 Y C 0.672 176.584 175.900 0.019 0.000 1.164 387 Y CA 0.002 58.110 58.100 0.013 0.000 1.274 387 Y CB -0.008 38.473 38.460 0.035 0.000 1.097 387 Y HN 0.123 nan 8.280 nan 0.000 0.523 388 D N 1.117 121.580 120.400 0.106 0.000 2.708 388 D HA -0.242 4.395 4.640 -0.005 0.000 0.236 388 D C -0.712 175.656 176.300 0.114 0.000 1.146 388 D CA 0.794 54.844 54.000 0.083 0.000 0.662 388 D CB -0.656 40.175 40.800 0.052 0.000 1.059 388 D HN 0.428 nan 8.370 nan 0.000 0.428 389 R N -0.629 119.952 120.500 0.135 0.000 2.716 389 R HA 0.421 4.758 4.340 -0.005 0.000 0.271 389 R C -0.409 175.977 176.300 0.144 0.000 1.028 389 R CA -0.843 55.339 56.100 0.136 0.000 0.883 389 R CB 0.658 31.045 30.300 0.145 0.000 1.250 389 R HN -0.011 nan 8.270 nan 0.000 0.465 390 N N 1.135 119.924 118.700 0.150 0.000 2.458 390 N HA 0.117 4.853 4.740 -0.005 0.000 0.258 390 N C -0.375 175.236 175.510 0.168 0.000 1.219 390 N CA 0.188 53.342 53.050 0.173 0.000 0.902 390 N CB 0.470 39.055 38.487 0.163 0.000 1.076 390 N HN 0.109 nan 8.380 nan 0.000 0.455 391 M N 1.567 121.283 119.600 0.193 0.000 2.573 391 M HA 0.493 4.970 4.480 -0.005 0.000 0.309 391 M C 0.012 176.513 176.300 0.335 0.000 1.202 391 M CA -0.853 54.565 55.300 0.198 0.000 0.975 391 M CB 1.361 34.026 32.600 0.108 0.000 1.600 391 M HN 0.494 nan 8.290 nan 0.000 0.479 392 A N 1.443 124.453 122.820 0.317 0.000 2.325 392 A HA 0.733 5.049 4.320 -0.005 0.000 0.333 392 A C -0.768 177.091 177.584 0.458 0.000 1.155 392 A CA -0.642 51.604 52.037 0.349 0.000 0.814 392 A CB 0.970 19.958 19.000 -0.020 0.000 1.206 392 A HN 0.575 nan 8.150 nan 0.000 0.482 393 V N 2.539 122.693 119.914 0.401 0.000 2.398 393 V HA 0.293 4.409 4.120 -0.005 0.000 0.286 393 V C -0.777 175.406 176.094 0.148 0.000 1.026 393 V CA -0.493 61.929 62.300 0.203 0.000 0.868 393 V CB 1.482 33.389 31.823 0.140 0.000 0.982 393 V HN 0.864 nan 8.190 nan 0.000 0.443 394 W N 7.408 128.667 121.300 -0.068 0.000 2.288 394 W HA 0.318 4.974 4.660 -0.006 0.000 0.325 394 W C -0.828 175.667 176.519 -0.041 0.000 1.019 394 W CA -1.618 55.666 57.345 -0.103 0.000 1.403 394 W CB 1.147 30.503 29.460 -0.173 0.000 1.226 394 W HN 0.738 nan 8.180 nan 0.000 0.391 395 W N 8.915 130.175 121.300 -0.067 0.000 2.291 395 W HA 0.202 4.858 4.660 -0.006 0.000 0.312 395 W C -0.281 176.318 176.519 0.132 0.000 1.061 395 W CA -0.558 56.778 57.345 -0.015 0.000 1.296 395 W CB 0.856 30.210 29.460 -0.177 0.000 1.223 395 W HN 0.258 nan 8.180 nan 0.000 0.421 396 N N 6.398 124.942 118.700 -0.260 0.000 3.178 396 N HA 0.001 4.738 4.740 -0.005 0.000 0.300 396 N C -1.613 173.738 175.510 -0.265 0.000 1.242 396 N CA 0.443 53.413 53.050 -0.134 0.000 1.192 396 N CB -0.344 38.137 38.487 -0.011 0.000 1.463 396 N HN 0.457 nan 8.380 nan 0.000 0.539 397 Y N 0.655 120.728 120.300 -0.379 0.000 2.314 397 Y HA 0.224 4.771 4.550 -0.006 0.000 0.317 397 Y C -2.502 173.431 175.900 0.056 0.000 1.234 397 Y CA -1.207 56.790 58.100 -0.172 0.000 1.111 397 Y CB 2.112 40.416 38.460 -0.260 0.000 1.283 397 Y HN 0.086 nan 8.280 nan 0.000 0.418 398 P HA 0.067 nan 4.420 nan 0.000 0.263 398 P C 0.020 177.136 177.300 -0.306 0.000 1.448 398 P CA 0.187 62.937 63.100 -0.583 0.000 0.983 398 P CB 0.553 32.031 31.700 -0.372 0.000 1.481 399 V N 2.222 122.065 119.914 -0.119 0.000 2.752 399 V HA -0.018 4.098 4.120 -0.005 0.000 0.306 399 V C 1.095 177.115 176.094 -0.123 0.000 1.099 399 V CA 1.876 64.132 62.300 -0.073 0.000 1.240 399 V CB 0.232 32.108 31.823 0.089 0.000 0.887 399 V HN 0.403 nan 8.190 nan 0.000 0.499 400 T N 0.633 115.044 114.554 -0.239 0.000 3.231 400 T HA 0.175 4.521 4.350 -0.005 0.000 0.292 400 T C 0.828 175.290 174.700 -0.397 0.000 1.001 400 T CA 0.283 62.123 62.100 -0.433 0.000 0.920 400 T CB -0.088 68.628 68.868 -0.255 0.000 1.140 400 T HN 0.830 nan 8.240 nan 0.000 0.525 401 D N 2.180 122.480 120.400 -0.166 0.000 2.221 401 D HA -0.230 4.407 4.640 -0.005 0.000 0.204 401 D C 1.474 177.812 176.300 0.064 0.000 0.982 401 D CA 1.207 55.221 54.000 0.023 0.000 0.857 401 D CB -0.808 40.140 40.800 0.246 0.000 0.934 401 D HN 0.755 nan 8.370 nan 0.000 0.475 402 Y N -2.677 117.717 120.300 0.157 0.000 2.466 402 Y HA 0.406 4.952 4.550 -0.006 0.000 0.272 402 Y C -0.103 175.921 175.900 0.206 0.000 1.169 402 Y CA -1.190 57.016 58.100 0.177 0.000 1.285 402 Y CB -0.188 38.363 38.460 0.152 0.000 1.078 402 Y HN -0.081 nan 8.280 nan 0.000 0.523 403 F N 1.518 121.176 119.950 -0.488 0.000 3.355 403 F HA 0.360 4.884 4.527 -0.006 0.000 0.418 403 F C 0.101 175.716 175.800 -0.308 0.000 1.094 403 F CA -1.470 56.343 58.000 -0.312 0.000 1.327 403 F CB 0.493 39.302 39.000 -0.318 0.000 2.583 403 F HN -0.154 nan 8.300 nan 0.000 0.694 404 K N 1.123 121.333 120.400 -0.317 0.000 2.486 404 K HA 0.110 4.426 4.320 -0.005 0.000 0.194 404 K C 1.889 178.291 176.600 -0.329 0.000 1.033 404 K CA 0.738 56.919 56.287 -0.177 0.000 1.004 404 K CB 0.252 32.818 32.500 0.109 0.000 0.798 404 K HN 0.673 nan 8.250 nan 0.000 0.495 405 G N 1.635 109.909 108.800 -0.876 0.000 2.511 405 G HA2 -0.160 3.796 3.960 -0.005 0.000 0.217 405 G HA3 -0.160 3.796 3.960 -0.005 0.000 0.217 405 G C 0.438 174.952 174.900 -0.643 0.000 1.133 405 G CA 0.150 44.490 45.100 -1.267 0.000 0.792 405 G HN 0.119 nan 8.290 nan 0.000 0.539 406 K N 0.258 120.389 120.400 -0.449 0.000 2.182 406 K HA 0.561 4.878 4.320 -0.005 0.000 0.262 406 K C -0.616 175.925 176.600 -0.097 0.000 0.957 406 K CA -0.695 55.485 56.287 -0.178 0.000 0.842 406 K CB 0.996 33.504 32.500 0.013 0.000 1.099 406 K HN -0.032 nan 8.250 nan 0.000 0.438 407 L N 3.157 124.341 121.223 -0.064 0.000 2.292 407 L HA 0.404 4.741 4.340 -0.005 0.000 0.284 407 L C 0.026 176.869 176.870 -0.045 0.000 1.065 407 L CA -0.730 54.091 54.840 -0.032 0.000 0.806 407 L CB 1.586 43.638 42.059 -0.011 0.000 1.175 407 L HN 0.679 nan 8.230 nan 0.000 0.431 408 A N 4.500 127.273 122.820 -0.079 0.000 2.391 408 A HA 0.528 4.845 4.320 -0.005 0.000 0.316 408 A C 0.087 177.643 177.584 -0.047 0.000 1.381 408 A CA -0.244 51.702 52.037 -0.152 0.000 0.998 408 A CB 0.080 18.784 19.000 -0.494 0.000 1.147 408 A HN 0.593 nan 8.150 nan 0.000 0.545 409 L N 2.915 124.197 121.223 0.097 0.000 3.168 409 L HA 0.311 4.648 4.340 -0.005 0.000 0.277 409 L C 1.101 178.242 176.870 0.451 0.000 1.245 409 L CA 0.167 55.142 54.840 0.225 0.000 1.035 409 L CB 0.191 42.347 42.059 0.162 0.000 1.399 409 L HN 0.715 nan 8.230 nan 0.000 0.580 410 G N -0.250 108.820 108.800 0.451 0.000 2.521 410 G HA2 0.645 4.602 3.960 -0.005 0.000 0.323 410 G HA3 0.645 4.602 3.960 -0.005 0.000 0.323 410 G C -2.751 172.490 174.900 0.568 0.000 1.211 410 G CA -1.037 44.310 45.100 0.411 0.000 0.979 410 G HN -0.097 nan 8.290 nan 0.000 0.490 411 P HA 0.223 nan 4.420 nan 0.000 0.278 411 P C -0.050 177.461 177.300 0.352 0.000 1.266 411 P CA -0.644 62.755 63.100 0.498 0.000 0.807 411 P CB 0.799 32.818 31.700 0.533 0.000 1.094 412 M N 1.508 121.324 119.600 0.361 0.000 2.255 412 M HA -0.022 4.455 4.480 -0.005 0.000 0.356 412 M C 0.596 176.954 176.300 0.097 0.000 1.338 412 M CA 1.352 56.727 55.300 0.125 0.000 0.962 412 M CB -1.518 30.939 32.600 -0.239 0.000 1.877 412 M HN 0.522 nan 8.290 nan 0.000 0.463 413 H N 0.606 119.574 119.070 -0.170 0.000 2.947 413 H HA 0.397 4.950 4.556 -0.006 0.000 0.354 413 H C 0.643 175.852 175.328 -0.198 0.000 1.085 413 H CA 0.848 56.740 56.048 -0.259 0.000 1.253 413 H CB 1.429 30.929 29.762 -0.437 0.000 1.757 413 H HN 0.826 nan 8.280 nan 0.000 0.523 414 G N 3.760 112.182 108.800 -0.630 0.000 2.175 414 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.244 414 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.244 414 G C -0.086 174.637 174.900 -0.294 0.000 0.982 414 G CA 0.225 45.086 45.100 -0.398 0.000 0.641 414 G HN 0.502 nan 8.290 nan 0.000 0.527 415 L N 1.773 122.735 121.223 -0.435 0.000 2.290 415 L HA 0.367 4.704 4.340 -0.005 0.000 0.284 415 L C 0.615 177.374 176.870 -0.185 0.000 1.078 415 L CA -0.797 53.758 54.840 -0.474 0.000 0.815 415 L CB 1.017 42.511 42.059 -0.941 0.000 1.162 415 L HN 0.157 nan 8.230 nan 0.000 0.435 416 D N 3.001 123.378 120.400 -0.039 0.000 2.488 416 D HA -0.059 4.577 4.640 -0.005 0.000 0.238 416 D C 0.520 176.904 176.300 0.139 0.000 1.138 416 D CA 0.279 54.315 54.000 0.061 0.000 0.873 416 D CB 1.036 41.890 40.800 0.090 0.000 1.183 416 D HN 0.514 nan 8.370 nan 0.000 0.458 417 K N 1.727 122.205 120.400 0.129 0.000 2.487 417 K HA 0.075 4.392 4.320 -0.005 0.000 0.192 417 K C 1.260 177.874 176.600 0.022 0.000 1.027 417 K CA 0.131 56.490 56.287 0.121 0.000 1.054 417 K CB 0.551 33.130 32.500 0.131 0.000 0.824 417 K HN 0.392 nan 8.250 nan 0.000 0.510 418 G N 0.296 109.118 108.800 0.035 0.000 3.774 418 G HA2 0.021 3.978 3.960 -0.005 0.000 0.287 418 G HA3 0.021 3.978 3.960 -0.005 0.000 0.287 418 G C 0.757 175.671 174.900 0.024 0.000 1.030 418 G CA -0.286 44.817 45.100 0.005 0.000 0.824 418 G HN 0.035 nan 8.290 nan 0.000 0.518 419 L N 1.695 122.952 121.223 0.056 0.000 2.187 419 L HA -0.076 4.261 4.340 -0.005 0.000 0.213 419 L C 2.565 179.484 176.870 0.081 0.000 1.100 419 L CA 1.920 56.838 54.840 0.130 0.000 0.765 419 L CB -0.511 41.646 42.059 0.163 0.000 0.904 419 L HN 0.610 nan 8.230 nan 0.000 0.437 420 N N -1.573 117.110 118.700 -0.028 0.000 2.443 420 N HA -0.294 4.443 4.740 -0.005 0.000 0.184 420 N C 1.767 177.238 175.510 -0.064 0.000 1.037 420 N CA 0.925 53.948 53.050 -0.046 0.000 0.896 420 N CB -0.453 37.968 38.487 -0.110 0.000 0.959 420 N HN 0.549 nan 8.380 nan 0.000 0.442 421 Q N -0.487 119.225 119.800 -0.147 0.000 2.170 421 Q HA -0.176 4.161 4.340 -0.005 0.000 0.203 421 Q C 0.413 176.136 176.000 -0.461 0.000 0.976 421 Q CA 1.394 56.974 55.803 -0.372 0.000 0.858 421 Q CB 0.034 28.420 28.738 -0.587 0.000 0.907 421 Q HN 0.664 nan 8.270 nan 0.000 0.433 422 Y N -1.842 118.505 120.300 0.078 0.000 2.563 422 Y HA 0.370 4.917 4.550 -0.005 0.000 0.250 422 Y C -0.583 175.395 175.900 0.131 0.000 1.126 422 Y CA -0.467 57.683 58.100 0.084 0.000 1.231 422 Y CB 1.511 40.011 38.460 0.066 0.000 1.288 422 Y HN -0.187 nan 8.280 nan 0.000 0.537 423 V N 1.516 121.592 119.914 0.271 0.000 2.638 423 V HA 0.290 4.407 4.120 -0.005 0.000 0.306 423 V C -0.561 175.674 176.094 0.235 0.000 1.052 423 V CA -0.658 61.832 62.300 0.317 0.000 0.885 423 V CB 2.122 34.184 31.823 0.398 0.000 0.999 423 V HN 0.277 nan 8.190 nan 0.000 0.424 424 D N 2.021 122.586 120.400 0.275 0.000 2.556 424 D HA 0.179 4.816 4.640 -0.005 0.000 0.237 424 D C -0.454 176.029 176.300 0.305 0.000 1.296 424 D CA -0.014 54.121 54.000 0.225 0.000 0.807 424 D CB 0.513 41.429 40.800 0.195 0.000 1.084 424 D HN 0.301 nan 8.370 nan 0.000 0.510 425 F N 0.977 121.049 119.950 0.203 0.000 2.991 425 F HA 0.437 4.960 4.527 -0.006 0.000 0.355 425 F C -2.226 173.736 175.800 0.270 0.000 1.262 425 F CA -1.196 56.925 58.000 0.202 0.000 1.127 425 F CB 1.295 40.403 39.000 0.179 0.000 1.447 425 F HN -0.180 nan 8.300 nan 0.000 0.584 426 F N 5.691 125.733 119.950 0.155 0.000 2.507 426 F HA 0.686 5.210 4.527 -0.006 0.000 0.328 426 F C -0.764 175.101 175.800 0.107 0.000 1.136 426 F CA -0.211 57.894 58.000 0.176 0.000 0.930 426 F CB 1.526 40.602 39.000 0.126 0.000 1.166 426 F HN 0.424 nan 8.300 nan 0.000 0.436 427 T N 3.520 117.806 114.554 -0.447 0.000 2.900 427 T HA 0.723 5.070 4.350 -0.005 0.000 0.295 427 T C -0.872 173.534 174.700 -0.489 0.000 1.044 427 T CA -0.771 61.124 62.100 -0.343 0.000 0.995 427 T CB 1.321 70.102 68.868 -0.145 0.000 1.072 427 T HN 0.773 nan 8.240 nan 0.000 0.473 428 V N 0.110 119.875 119.914 -0.248 0.000 2.667 428 V HA 0.751 4.867 4.120 -0.005 0.000 0.308 428 V C -0.380 175.617 176.094 -0.162 0.000 1.048 428 V CA -1.031 61.215 62.300 -0.090 0.000 0.928 428 V CB 1.517 33.449 31.823 0.181 0.000 1.004 428 V HN 0.962 nan 8.190 nan 0.000 0.444 429 N N 5.767 124.353 118.700 -0.190 0.000 2.420 429 N HA 0.545 5.281 4.740 -0.005 0.000 0.249 429 N C -2.351 173.164 175.510 0.007 0.000 1.033 429 N CA -1.901 51.029 53.050 -0.199 0.000 0.944 429 N CB 1.405 39.781 38.487 -0.185 0.000 1.113 429 N HN 0.683 nan 8.380 nan 0.000 0.502 430 P HA 0.263 nan 4.420 nan 0.000 0.284 430 P C -0.272 176.989 177.300 -0.065 0.000 1.292 430 P CA -0.496 62.685 63.100 0.134 0.000 0.800 430 P CB 1.178 33.125 31.700 0.411 0.000 1.188 431 M N 0.212 119.774 119.600 -0.064 0.000 2.228 431 M HA 0.113 4.590 4.480 -0.005 0.000 0.326 431 M C 1.815 177.781 176.300 -0.556 0.000 1.122 431 M CA 0.032 55.145 55.300 -0.311 0.000 1.161 431 M CB 0.256 32.816 32.600 -0.067 0.000 1.437 431 M HN 0.466 nan 8.290 nan 0.000 0.465 432 E N 0.306 119.911 120.200 -0.992 0.000 2.409 432 E HA -0.135 4.212 4.350 -0.005 0.000 0.198 432 E C -0.225 176.325 176.600 -0.083 0.000 1.024 432 E CA 0.935 56.865 56.400 -0.784 0.000 0.861 432 E CB -0.146 29.211 29.700 -0.571 0.000 0.788 432 E HN 0.526 nan 8.360 nan 0.000 0.521 433 H N 0.726 119.838 119.070 0.070 0.000 2.969 433 H HA 0.314 4.867 4.556 -0.006 0.000 0.269 433 H C 0.789 176.140 175.328 0.038 0.000 1.223 433 H CA 0.255 56.339 56.048 0.061 0.000 1.400 433 H CB 1.234 31.006 29.762 0.016 0.000 1.500 433 H HN 0.245 nan 8.280 nan 0.000 0.486 434 A N 3.144 125.922 122.820 -0.071 0.000 1.902 434 A HA -0.221 4.095 4.320 -0.005 0.000 0.217 434 A C 2.323 179.719 177.584 -0.314 0.000 1.181 434 A CA 1.788 53.506 52.037 -0.532 0.000 0.623 434 A CB -0.007 18.297 19.000 -1.160 0.000 0.818 434 A HN 0.570 nan 8.150 nan 0.000 0.443 435 E N 0.053 120.134 120.200 -0.197 0.000 2.033 435 E HA -0.023 4.324 4.350 -0.005 0.000 0.189 435 E C 1.832 178.378 176.600 -0.089 0.000 0.979 435 E CA 0.973 57.260 56.400 -0.190 0.000 0.802 435 E CB -0.386 29.229 29.700 -0.141 0.000 0.763 435 E HN 0.528 nan 8.360 nan 0.000 0.449 436 L N 0.417 121.647 121.223 0.011 0.000 2.191 436 L HA -0.097 4.240 4.340 -0.005 0.000 0.212 436 L C 2.196 179.126 176.870 0.101 0.000 1.103 436 L CA 0.973 55.864 54.840 0.085 0.000 0.769 436 L CB -0.251 41.862 42.059 0.089 0.000 0.908 436 L HN 0.103 nan 8.230 nan 0.000 0.438 437 S N -0.340 115.417 115.700 0.096 0.000 2.493 437 S HA -0.160 4.307 4.470 -0.005 0.000 0.243 437 S C 1.818 176.524 174.600 0.178 0.000 0.991 437 S CA 1.004 59.297 58.200 0.155 0.000 0.957 437 S CB -0.128 63.217 63.200 0.242 0.000 0.756 437 S HN 0.401 nan 8.310 nan 0.000 0.521 438 K N 0.760 121.199 120.400 0.065 0.000 2.217 438 K HA 0.119 4.436 4.320 -0.005 0.000 0.202 438 K C 1.735 178.492 176.600 0.263 0.000 1.051 438 K CA 0.720 57.027 56.287 0.034 0.000 0.952 438 K CB -0.158 32.086 32.500 -0.427 0.000 0.736 438 K HN 0.372 nan 8.250 nan 0.000 0.453 439 I N 0.109 120.814 120.570 0.224 0.000 2.252 439 I HA -0.259 3.907 4.170 -0.005 0.000 0.245 439 I C 2.453 178.794 176.117 0.374 0.000 1.102 439 I CA 1.020 62.474 61.300 0.257 0.000 1.385 439 I CB -0.162 37.959 38.000 0.203 0.000 1.064 439 I HN 0.090 nan 8.210 nan 0.000 0.414 440 S N 0.612 116.539 115.700 0.379 0.000 2.395 440 S HA 0.011 4.478 4.470 -0.005 0.000 0.225 440 S C 2.015 176.891 174.600 0.459 0.000 1.027 440 S CA 0.678 59.150 58.200 0.453 0.000 0.965 440 S CB -0.107 63.345 63.200 0.421 0.000 0.812 440 S HN 0.253 nan 8.310 nan 0.000 0.482 441 I N 1.152 121.988 120.570 0.443 0.000 2.163 441 I HA -0.221 3.946 4.170 -0.005 0.000 0.243 441 I C 2.511 178.900 176.117 0.453 0.000 1.085 441 I CA 1.559 63.132 61.300 0.455 0.000 1.347 441 I CB -0.694 37.630 38.000 0.540 0.000 1.044 441 I HN 0.457 nan 8.210 nan 0.000 0.408 442 H N 1.402 120.734 119.070 0.437 0.000 2.292 442 H HA -0.258 4.294 4.556 -0.006 0.000 0.292 442 H C 2.422 177.917 175.328 0.279 0.000 1.100 442 H CA 2.760 59.012 56.048 0.339 0.000 1.238 442 H CB -0.128 29.849 29.762 0.358 0.000 1.355 442 H HN 0.454 nan 8.280 nan 0.000 0.484 443 T N -1.696 113.164 114.554 0.511 0.000 2.915 443 T HA 0.033 4.380 4.350 -0.005 0.000 0.269 443 T C 2.174 177.076 174.700 0.337 0.000 1.071 443 T CA 1.226 63.624 62.100 0.497 0.000 1.132 443 T CB -0.518 68.697 68.868 0.579 0.000 0.878 443 T HN 0.397 nan 8.240 nan 0.000 0.479 444 A N 1.268 124.272 122.820 0.307 0.000 2.014 444 A HA 0.522 4.839 4.320 -0.005 0.000 0.218 444 A C 2.724 180.427 177.584 0.198 0.000 1.163 444 A CA 1.325 53.523 52.037 0.269 0.000 0.652 444 A CB -1.109 18.129 19.000 0.396 0.000 0.808 444 A HN 0.746 nan 8.150 nan 0.000 0.449 445 A N -0.236 122.666 122.820 0.136 0.000 1.968 445 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 445 A C 1.784 179.396 177.584 0.046 0.000 1.169 445 A CA 1.922 53.981 52.037 0.037 0.000 0.638 445 A CB -0.421 18.510 19.000 -0.115 0.000 0.812 445 A HN 0.537 nan 8.150 nan 0.000 0.446 446 D N -2.534 117.920 120.400 0.090 0.000 2.240 446 D HA -0.090 4.546 4.640 -0.005 0.000 0.206 446 D C 1.634 178.019 176.300 0.140 0.000 0.963 446 D CA 0.754 54.846 54.000 0.153 0.000 0.863 446 D CB -0.172 40.790 40.800 0.271 0.000 0.973 446 D HN 0.463 nan 8.370 nan 0.000 0.501 447 Y N 0.928 121.109 120.300 -0.199 0.000 2.163 447 Y HA -0.147 4.400 4.550 -0.005 0.000 0.288 447 Y C 2.289 177.972 175.900 -0.360 0.000 1.136 447 Y CA 2.149 59.890 58.100 -0.599 0.000 1.147 447 Y CB -0.522 37.274 38.460 -1.106 0.000 0.987 447 Y HN 0.062 nan 8.280 nan 0.000 0.509 448 S N -0.566 114.938 115.700 -0.326 0.000 2.470 448 S HA -0.141 4.325 4.470 -0.005 0.000 0.225 448 S C 1.898 176.379 174.600 -0.199 0.000 1.006 448 S CA 0.530 58.510 58.200 -0.368 0.000 0.934 448 S CB -0.980 62.183 63.200 -0.062 0.000 0.778 448 S HN 0.753 nan 8.310 nan 0.000 0.517 449 W N 2.451 123.604 121.300 -0.245 0.000 2.580 449 W HA 0.336 4.993 4.660 -0.006 0.000 0.287 449 W C 0.125 176.510 176.519 -0.223 0.000 1.175 449 W CA 0.419 57.641 57.345 -0.204 0.000 1.409 449 W CB -0.131 29.224 29.460 -0.175 0.000 1.101 449 W HN 0.306 nan 8.180 nan 0.000 0.558 450 N N 1.570 120.299 118.700 0.049 0.000 2.918 450 N HA 0.077 4.814 4.740 -0.005 0.000 0.270 450 N C 0.857 176.310 175.510 -0.095 0.000 1.536 450 N CA -0.060 52.968 53.050 -0.038 0.000 0.877 450 N CB -0.214 38.345 38.487 0.120 0.000 1.190 450 N HN 0.063 nan 8.380 nan 0.000 0.492 451 M N 0.096 119.537 119.600 -0.264 0.000 2.117 451 M HA -0.172 4.304 4.480 -0.005 0.000 0.262 451 M C 1.073 177.299 176.300 -0.124 0.000 1.065 451 M CA 1.748 56.823 55.300 -0.375 0.000 1.114 451 M CB 0.116 32.390 32.600 -0.543 0.000 1.361 451 M HN 0.221 nan 8.290 nan 0.000 0.408 452 D N 0.234 120.576 120.400 -0.098 0.000 2.144 452 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 452 D C 1.128 177.438 176.300 0.017 0.000 0.984 452 D CA 1.156 55.133 54.000 -0.037 0.000 0.834 452 D CB -0.075 40.693 40.800 -0.054 0.000 0.955 452 D HN 0.362 nan 8.370 nan 0.000 0.465 453 N N -0.683 118.033 118.700 0.026 0.000 2.336 453 N HA -0.065 4.672 4.740 -0.005 0.000 0.189 453 N C -0.378 175.185 175.510 0.088 0.000 1.113 453 N CA -0.161 52.914 53.050 0.041 0.000 0.858 453 N CB -0.212 38.286 38.487 0.018 0.000 0.970 453 N HN 0.257 nan 8.380 nan 0.000 0.471 454 Y N 2.595 122.910 120.300 0.025 0.000 2.745 454 Y HA -0.040 4.507 4.550 -0.006 0.000 0.335 454 Y C 0.056 176.011 175.900 0.092 0.000 1.212 454 Y CA -0.045 58.108 58.100 0.090 0.000 1.535 454 Y CB 0.105 38.671 38.460 0.176 0.000 1.220 454 Y HN -0.056 nan 8.280 nan 0.000 0.531 455 D N 5.810 125.873 120.400 -0.562 0.000 2.425 455 D HA 0.015 4.652 4.640 -0.005 0.000 0.240 455 D C 0.300 176.142 176.300 -0.764 0.000 1.080 455 D CA -0.600 53.082 54.000 -0.530 0.000 0.836 455 D CB 0.518 41.149 40.800 -0.281 0.000 1.125 455 D HN 0.624 nan 8.370 nan 0.000 0.525 456 Y N 2.761 122.704 120.300 -0.594 0.000 2.293 456 Y HA -0.021 4.526 4.550 -0.006 0.000 0.291 456 Y C 1.506 177.384 175.900 -0.037 0.000 1.137 456 Y CA 1.326 59.232 58.100 -0.322 0.000 1.202 456 Y CB -0.416 38.067 38.460 0.038 0.000 0.990 456 Y HN 0.322 nan 8.280 nan 0.000 0.537 457 D N 0.354 120.542 120.400 -0.352 0.000 2.137 457 D HA -0.120 4.517 4.640 -0.005 0.000 0.202 457 D C 1.861 178.209 176.300 0.079 0.000 0.970 457 D CA 1.432 55.388 54.000 -0.073 0.000 0.837 457 D CB -0.013 40.641 40.800 -0.243 0.000 0.981 457 D HN 0.352 nan 8.370 nan 0.000 0.475 458 K N 0.073 120.447 120.400 -0.044 0.000 2.057 458 K HA -0.028 4.289 4.320 -0.005 0.000 0.206 458 K C 2.205 178.858 176.600 0.088 0.000 1.050 458 K CA 1.012 57.308 56.287 0.015 0.000 0.935 458 K CB -0.178 32.297 32.500 -0.041 0.000 0.715 458 K HN 0.126 nan 8.250 nan 0.000 0.439 459 A N 0.878 123.744 122.820 0.077 0.000 1.908 459 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 459 A C 1.929 179.713 177.584 0.333 0.000 1.181 459 A CA 1.488 53.663 52.037 0.229 0.000 0.627 459 A CB -0.912 18.276 19.000 0.313 0.000 0.818 459 A HN 0.604 nan 8.150 nan 0.000 0.445 460 W N 1.246 122.640 121.300 0.156 0.000 2.358 460 W HA -0.144 4.513 4.660 -0.005 0.000 0.303 460 W C 2.070 178.647 176.519 0.097 0.000 1.208 460 W CA 1.780 59.224 57.345 0.164 0.000 1.274 460 W CB -0.232 29.329 29.460 0.168 0.000 1.138 460 W HN 0.351 nan 8.180 nan 0.000 0.515 461 N N 0.282 119.087 118.700 0.174 0.000 2.084 461 N HA -0.204 4.533 4.740 -0.005 0.000 0.190 461 N C 1.870 177.328 175.510 -0.086 0.000 1.030 461 N CA 1.741 54.766 53.050 -0.042 0.000 0.849 461 N CB -0.616 37.922 38.487 0.084 0.000 1.012 461 N HN 0.216 nan 8.380 nan 0.000 0.423 462 R N 0.967 121.471 120.500 0.007 0.000 2.096 462 R HA -0.134 4.203 4.340 -0.005 0.000 0.240 462 R C 2.184 178.412 176.300 -0.119 0.000 1.139 462 R CA 1.709 57.815 56.100 0.009 0.000 0.952 462 R CB -0.223 30.146 30.300 0.116 0.000 0.854 462 R HN 0.194 nan 8.270 nan 0.000 0.436 463 A N 0.694 123.394 122.820 -0.201 0.000 1.858 463 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 463 A C 2.166 179.523 177.584 -0.377 0.000 1.190 463 A CA 1.621 53.298 52.037 -0.600 0.000 0.617 463 A CB -0.554 18.314 19.000 -0.220 0.000 0.827 463 A HN 0.364 nan 8.150 nan 0.000 0.443 464 I N -0.205 120.182 120.570 -0.305 0.000 2.286 464 I HA -0.222 3.944 4.170 -0.005 0.000 0.248 464 I C 1.826 177.901 176.117 -0.069 0.000 1.115 464 I CA 1.339 62.528 61.300 -0.186 0.000 1.392 464 I CB -0.499 37.211 38.000 -0.483 0.000 1.065 464 I HN 0.237 nan 8.210 nan 0.000 0.418 465 D N 0.840 121.167 120.400 -0.121 0.000 2.097 465 D HA -0.147 4.490 4.640 -0.005 0.000 0.195 465 D C 2.351 178.626 176.300 -0.041 0.000 0.989 465 D CA 1.437 55.401 54.000 -0.060 0.000 0.827 465 D CB -0.169 40.599 40.800 -0.053 0.000 0.966 465 D HN 0.285 nan 8.370 nan 0.000 0.456 466 M N -0.243 119.313 119.600 -0.075 0.000 2.229 466 M HA -0.075 4.401 4.480 -0.005 0.000 0.264 466 M C 2.037 178.307 176.300 -0.050 0.000 1.063 466 M CA 0.976 56.251 55.300 -0.041 0.000 1.114 466 M CB -0.044 32.559 32.600 0.004 0.000 1.387 466 M HN -0.007 nan 8.290 nan 0.000 0.420 467 L N -2.362 118.807 121.223 -0.089 0.000 2.416 467 L HA -0.058 4.279 4.340 -0.005 0.000 0.216 467 L C 1.354 177.982 176.870 -0.403 0.000 1.098 467 L CA 0.681 55.402 54.840 -0.198 0.000 0.840 467 L CB -0.010 41.925 42.059 -0.206 0.000 0.981 467 L HN 0.218 nan 8.230 nan 0.000 0.462 468 Y N -1.129 119.116 120.300 -0.091 0.000 2.430 468 Y HA 0.336 4.883 4.550 -0.005 0.000 0.254 468 Y C 1.743 177.604 175.900 -0.065 0.000 1.088 468 Y CA 0.304 58.356 58.100 -0.080 0.000 1.267 468 Y CB 0.588 38.993 38.460 -0.091 0.000 1.204 468 Y HN 0.134 nan 8.280 nan 0.000 0.515 469 G N 1.087 109.912 108.800 0.043 0.000 2.565 469 G HA2 -0.434 3.522 3.960 -0.005 0.000 0.295 469 G HA3 -0.434 3.522 3.960 -0.005 0.000 0.295 469 G C 0.721 175.631 174.900 0.016 0.000 1.165 469 G CA 0.819 45.924 45.100 0.008 0.000 0.977 469 G HN 0.258 nan 8.290 nan 0.000 0.546 470 D N 0.689 121.094 120.400 0.008 0.000 2.221 470 D HA 0.011 4.648 4.640 -0.005 0.000 0.204 470 D C 2.389 178.697 176.300 0.013 0.000 0.982 470 D CA 1.105 55.108 54.000 0.005 0.000 0.857 470 D CB -0.128 40.671 40.800 -0.002 0.000 0.934 470 D HN 0.362 nan 8.370 nan 0.000 0.475 471 L N -0.161 121.086 121.223 0.039 0.000 2.592 471 L HA 0.238 4.575 4.340 -0.005 0.000 0.227 471 L C 2.137 179.016 176.870 0.015 0.000 1.127 471 L CA -0.119 54.742 54.840 0.035 0.000 0.884 471 L CB -0.039 42.065 42.059 0.074 0.000 1.065 471 L HN -0.058 nan 8.230 nan 0.000 0.457 472 A N 0.349 123.184 122.820 0.025 0.000 1.908 472 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 472 A C 2.216 179.756 177.584 -0.072 0.000 1.181 472 A CA 1.550 53.575 52.037 -0.020 0.000 0.627 472 A CB -0.177 18.815 19.000 -0.014 0.000 0.818 472 A HN 0.302 nan 8.150 nan 0.000 0.445 473 E N 0.357 120.534 120.200 -0.038 0.000 2.047 473 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 473 E C 1.636 178.228 176.600 -0.014 0.000 0.987 473 E CA 1.366 57.751 56.400 -0.025 0.000 0.799 473 E CB -0.532 29.163 29.700 -0.008 0.000 0.752 473 E HN 0.575 nan 8.360 nan 0.000 0.449 474 D N 0.137 120.528 120.400 -0.015 0.000 2.144 474 D HA -0.145 4.492 4.640 -0.005 0.000 0.199 474 D C 1.896 178.193 176.300 -0.006 0.000 0.984 474 D CA 0.826 54.824 54.000 -0.004 0.000 0.834 474 D CB -0.207 40.582 40.800 -0.018 0.000 0.955 474 D HN 0.082 nan 8.370 nan 0.000 0.465 475 M N 0.777 120.325 119.600 -0.087 0.000 2.175 475 M HA -0.088 4.389 4.480 -0.005 0.000 0.264 475 M C 1.632 177.887 176.300 -0.075 0.000 1.063 475 M CA 1.467 56.670 55.300 -0.162 0.000 1.119 475 M CB 0.022 32.307 32.600 -0.525 0.000 1.377 475 M HN -0.195 nan 8.290 nan 0.000 0.415 476 K N -1.004 119.330 120.400 -0.110 0.000 2.026 476 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 476 K C 1.846 178.571 176.600 0.209 0.000 1.048 476 K CA 1.709 57.961 56.287 -0.058 0.000 0.929 476 K CB -0.621 31.832 32.500 -0.079 0.000 0.713 476 K HN 0.218 nan 8.250 nan 0.000 0.439 477 V N 1.429 121.443 119.914 0.168 0.000 2.250 477 V HA -0.296 3.821 4.120 -0.005 0.000 0.250 477 V C 2.055 178.330 176.094 0.302 0.000 1.060 477 V CA 2.139 64.571 62.300 0.219 0.000 1.030 477 V CB -0.540 31.377 31.823 0.157 0.000 0.643 477 V HN 0.261 nan 8.190 nan 0.000 0.445 478 F N 1.459 121.471 119.950 0.104 0.000 2.051 478 F HA -0.127 4.396 4.527 -0.005 0.000 0.296 478 F C 2.251 178.153 175.800 0.170 0.000 1.122 478 F CA 1.752 59.803 58.000 0.086 0.000 1.201 478 F CB -0.751 38.245 39.000 -0.008 0.000 0.978 478 F HN 0.058 nan 8.300 nan 0.000 0.472 479 A N 0.039 122.848 122.820 -0.018 0.000 2.015 479 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 479 A C 1.928 179.635 177.584 0.206 0.000 1.163 479 A CA 1.580 53.599 52.037 -0.030 0.000 0.646 479 A CB -1.223 17.895 19.000 0.196 0.000 0.806 479 A HN 0.583 nan 8.150 nan 0.000 0.448 480 N N -0.372 118.532 118.700 0.339 0.000 2.364 480 N HA -0.170 4.567 4.740 -0.005 0.000 0.183 480 N C 1.324 176.745 175.510 -0.149 0.000 1.022 480 N CA 1.338 54.431 53.050 0.072 0.000 0.883 480 N CB -0.433 38.160 38.487 0.177 0.000 0.965 480 N HN 0.652 nan 8.380 nan 0.000 0.438 481 H N -1.931 117.076 119.070 -0.104 0.000 2.539 481 H HA 0.231 4.784 4.556 -0.006 0.000 0.269 481 H C 0.072 175.298 175.328 -0.170 0.000 0.980 481 H CA 0.219 56.190 56.048 -0.128 0.000 1.152 481 H CB 0.464 30.160 29.762 -0.112 0.000 1.407 481 H HN 0.074 nan 8.280 nan 0.000 0.564 482 S N 0.456 116.090 115.700 -0.109 0.000 2.399 482 S HA 0.089 4.555 4.470 -0.005 0.000 0.198 482 S C 1.119 175.696 174.600 -0.038 0.000 1.294 482 S CA -0.281 57.848 58.200 -0.118 0.000 1.237 482 S CB -0.053 62.985 63.200 -0.271 0.000 1.286 482 S HN 0.535 nan 8.310 nan 0.000 0.404 483 T N -1.384 113.147 114.554 -0.039 0.000 2.978 483 T HA 0.337 4.684 4.350 -0.005 0.000 0.248 483 T C 0.671 175.415 174.700 0.073 0.000 1.018 483 T CA -0.195 61.916 62.100 0.018 0.000 1.026 483 T CB 0.055 68.831 68.868 -0.153 0.000 1.032 483 T HN 0.235 nan 8.240 nan 0.000 0.485 484 R N 1.893 122.387 120.500 -0.009 0.000 2.234 484 R HA 0.500 4.837 4.340 -0.005 0.000 0.324 484 R C -0.582 175.744 176.300 0.043 0.000 1.054 484 R CA -0.639 55.454 56.100 -0.012 0.000 0.912 484 R CB 0.055 30.311 30.300 -0.074 0.000 1.030 484 R HN 0.189 nan 8.270 nan 0.000 0.455 485 M N 2.778 122.436 119.600 0.096 0.000 2.300 485 M HA 0.316 4.793 4.480 -0.005 0.000 0.348 485 M C -1.000 175.267 176.300 -0.054 0.000 1.151 485 M CA -0.509 54.831 55.300 0.067 0.000 1.046 485 M CB 1.590 34.302 32.600 0.185 0.000 1.647 485 M HN 0.582 nan 8.290 nan 0.000 0.451 486 D N 2.134 122.404 120.400 -0.217 0.000 2.484 486 D HA 0.099 4.735 4.640 -0.005 0.000 0.206 486 D C -0.258 175.617 176.300 -0.709 0.000 1.322 486 D CA -0.243 53.552 54.000 -0.342 0.000 0.913 486 D CB 0.803 41.458 40.800 -0.241 0.000 1.559 486 D HN 0.608 nan 8.370 nan 0.000 0.565 487 N N 3.093 121.381 118.700 -0.687 0.000 2.370 487 N HA 0.010 4.747 4.740 -0.005 0.000 0.198 487 N C 0.222 175.435 175.510 -0.495 0.000 1.156 487 N CA 0.073 52.619 53.050 -0.839 0.000 0.839 487 N CB -0.033 38.182 38.487 -0.454 0.000 0.989 487 N HN 0.628 nan 8.380 nan 0.000 0.468 488 K N -2.498 117.666 120.400 -0.394 0.000 3.548 488 K HA -0.206 4.110 4.320 -0.005 0.000 0.296 488 K C 0.404 176.914 176.600 -0.151 0.000 1.324 488 K CA 1.517 57.672 56.287 -0.220 0.000 0.976 488 K CB -2.078 30.332 32.500 -0.150 0.000 1.294 488 K HN 0.630 nan 8.250 nan 0.000 0.464 489 T N -2.906 111.531 114.554 -0.194 0.000 2.232 489 T HA 0.150 4.497 4.350 -0.005 0.000 0.164 489 T C 1.068 175.713 174.700 -0.091 0.000 0.764 489 T CA -0.106 61.947 62.100 -0.078 0.000 0.938 489 T CB -0.405 68.502 68.868 0.064 0.000 2.863 489 T HN 0.345 nan 8.240 nan 0.000 0.384 490 W N 2.612 123.855 121.300 -0.094 0.000 3.003 490 W HA 0.670 5.327 4.660 -0.006 0.000 0.257 490 W C 0.127 176.548 176.519 -0.163 0.000 1.308 490 W CA -0.046 57.231 57.345 -0.112 0.000 1.529 490 W CB -0.476 28.920 29.460 -0.105 0.000 1.115 490 W HN 0.577 nan 8.180 nan 0.000 0.659 491 A N 2.894 125.161 122.820 -0.921 0.000 2.291 491 A HA 0.628 4.945 4.320 -0.005 0.000 0.311 491 A C -0.329 176.905 177.584 -0.583 0.000 1.224 491 A CA -0.662 50.733 52.037 -1.070 0.000 0.821 491 A CB 0.503 18.218 19.000 -2.142 0.000 1.172 491 A HN 0.259 nan 8.150 nan 0.000 0.494 492 K N 0.283 120.470 120.400 -0.355 0.000 2.557 492 K HA 0.788 5.105 4.320 -0.005 0.000 0.261 492 K C -1.157 175.373 176.600 -0.116 0.000 0.932 492 K CA -0.597 55.572 56.287 -0.196 0.000 0.829 492 K CB 1.840 34.245 32.500 -0.158 0.000 1.358 492 K HN 0.558 nan 8.250 nan 0.000 0.430 493 S N 0.144 115.817 115.700 -0.044 0.000 2.580 493 S HA 0.750 5.217 4.470 -0.005 0.000 0.281 493 S C -1.332 173.254 174.600 -0.023 0.000 1.129 493 S CA 0.404 58.589 58.200 -0.024 0.000 0.862 493 S CB 1.454 64.610 63.200 -0.073 0.000 1.090 493 S HN 1.593 nan 8.310 nan 0.000 0.451 494 G N 2.696 111.403 108.800 -0.154 0.000 2.440 494 G HA2 0.110 4.067 3.960 -0.005 0.000 0.684 494 G HA3 0.110 4.067 3.960 -0.005 0.000 0.684 494 G C -1.084 173.526 174.900 -0.483 0.000 1.309 494 G CA -0.763 44.118 45.100 -0.365 0.000 0.931 494 G HN 0.778 nan 8.290 nan 0.000 0.612 495 R N 0.512 120.563 120.500 -0.748 0.000 2.623 495 R HA 0.183 4.520 4.340 -0.005 0.000 0.271 495 R C 0.452 176.465 176.300 -0.479 0.000 1.043 495 R CA -0.295 55.220 56.100 -0.974 0.000 1.083 495 R CB 0.252 30.068 30.300 -0.807 0.000 0.974 495 R HN 0.545 nan 8.270 nan 0.000 0.436 496 E N 2.389 122.364 120.200 -0.375 0.000 2.467 496 E HA -0.084 4.262 4.350 -0.005 0.000 0.264 496 E C -0.365 176.100 176.600 -0.225 0.000 1.020 496 E CA 0.454 56.721 56.400 -0.222 0.000 0.945 496 E CB 0.315 29.923 29.700 -0.153 0.000 0.942 496 E HN 0.461 nan 8.360 nan 0.000 0.449 497 D N 0.552 120.847 120.400 -0.175 0.000 2.400 497 D HA 0.084 4.720 4.640 -0.005 0.000 0.238 497 D C 0.196 176.344 176.300 -0.254 0.000 1.157 497 D CA 0.313 54.192 54.000 -0.203 0.000 0.889 497 D CB 0.359 41.080 40.800 -0.132 0.000 1.199 497 D HN 0.490 nan 8.370 nan 0.000 0.436 498 A N 2.909 125.507 122.820 -0.369 0.000 1.860 498 A HA -0.154 4.163 4.320 -0.005 0.000 0.246 498 A C -1.297 176.148 177.584 -0.232 0.000 1.217 498 A CA -0.150 51.653 52.037 -0.391 0.000 0.766 498 A CB -0.895 17.671 19.000 -0.723 0.000 1.122 498 A HN 0.392 nan 8.150 nan 0.000 0.316 499 P HA -0.072 nan 4.420 nan 0.000 0.219 499 P C 1.041 178.288 177.300 -0.088 0.000 1.150 499 P CA 1.419 64.450 63.100 -0.115 0.000 0.814 499 P CB 0.200 31.843 31.700 -0.095 0.000 0.787 500 E N -0.608 119.536 120.200 -0.094 0.000 2.112 500 E HA -0.084 4.263 4.350 -0.005 0.000 0.190 500 E C 1.848 178.395 176.600 -0.088 0.000 0.979 500 E CA 0.450 56.805 56.400 -0.075 0.000 0.814 500 E CB -1.189 28.472 29.700 -0.065 0.000 0.762 500 E HN 0.096 nan 8.360 nan 0.000 0.460 501 L N 0.952 122.113 121.223 -0.104 0.000 2.046 501 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 501 L C 2.195 179.008 176.870 -0.094 0.000 1.077 501 L CA 1.667 56.442 54.840 -0.109 0.000 0.747 501 L CB -0.320 41.690 42.059 -0.082 0.000 0.896 501 L HN -0.052 nan 8.230 nan 0.000 0.432 502 R N 0.537 120.997 120.500 -0.067 0.000 2.105 502 R HA -0.059 4.278 4.340 -0.005 0.000 0.239 502 R C 2.046 178.343 176.300 -0.006 0.000 1.135 502 R CA 1.835 57.925 56.100 -0.017 0.000 0.967 502 R CB -1.198 29.095 30.300 -0.011 0.000 0.861 502 R HN 0.489 nan 8.270 nan 0.000 0.442 503 A N 0.538 123.341 122.820 -0.028 0.000 1.930 503 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 503 A C 2.089 179.646 177.584 -0.044 0.000 1.175 503 A CA 1.529 53.555 52.037 -0.019 0.000 0.627 503 A CB -0.358 18.629 19.000 -0.022 0.000 0.815 503 A HN 0.394 nan 8.150 nan 0.000 0.443 504 K N -0.810 119.537 120.400 -0.087 0.000 2.026 504 K HA -0.095 4.222 4.320 -0.005 0.000 0.208 504 K C 2.092 178.580 176.600 -0.186 0.000 1.048 504 K CA 1.784 57.989 56.287 -0.137 0.000 0.929 504 K CB -0.312 32.080 32.500 -0.179 0.000 0.713 504 K HN 0.501 nan 8.250 nan 0.000 0.439 505 M N 1.037 120.517 119.600 -0.199 0.000 2.082 505 M HA -0.241 4.235 4.480 -0.005 0.000 0.258 505 M C 1.529 177.744 176.300 -0.142 0.000 1.069 505 M CA 1.527 56.690 55.300 -0.227 0.000 1.102 505 M CB -0.417 32.151 32.600 -0.053 0.000 1.336 505 M HN 0.085 nan 8.290 nan 0.000 0.404 506 D N 0.155 120.583 120.400 0.046 0.000 2.104 506 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 506 D C 1.867 178.222 176.300 0.091 0.000 0.994 506 D CA 1.530 55.623 54.000 0.154 0.000 0.830 506 D CB -0.412 40.465 40.800 0.127 0.000 0.959 506 D HN 0.367 nan 8.370 nan 0.000 0.452 507 E N 0.469 120.670 120.200 0.002 0.000 2.110 507 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 507 E C 1.976 178.553 176.600 -0.038 0.000 0.988 507 E CA 0.443 56.840 56.400 -0.006 0.000 0.804 507 E CB -0.376 29.302 29.700 -0.036 0.000 0.745 507 E HN 0.191 nan 8.360 nan 0.000 0.458 508 L N -0.439 120.683 121.223 -0.168 0.000 1.994 508 L HA -0.073 4.263 4.340 -0.005 0.000 0.208 508 L C 2.005 178.791 176.870 -0.141 0.000 1.071 508 L CA 2.023 56.699 54.840 -0.273 0.000 0.745 508 L CB -0.837 40.889 42.059 -0.555 0.000 0.892 508 L HN 0.329 nan 8.230 nan 0.000 0.431 509 W N 0.016 121.383 121.300 0.111 0.000 2.342 509 W HA -0.213 4.444 4.660 -0.004 0.000 0.297 509 W C 2.635 179.281 176.519 0.211 0.000 1.213 509 W CA 0.968 58.426 57.345 0.189 0.000 1.251 509 W CB -0.563 29.071 29.460 0.291 0.000 1.136 509 W HN 0.379 nan 8.180 nan 0.000 0.526 510 N N 1.020 119.914 118.700 0.323 0.000 2.188 510 N HA -0.172 4.565 4.740 -0.005 0.000 0.184 510 N C 1.679 177.293 175.510 0.175 0.000 1.018 510 N CA 1.066 54.248 53.050 0.220 0.000 0.858 510 N CB -0.128 38.445 38.487 0.142 0.000 0.989 510 N HN 0.206 nan 8.380 nan 0.000 0.426 511 K N 0.466 120.943 120.400 0.130 0.000 2.103 511 K HA -0.022 4.294 4.320 -0.005 0.000 0.204 511 K C 2.123 178.800 176.600 0.128 0.000 1.052 511 K CA 0.658 57.001 56.287 0.094 0.000 0.945 511 K CB 0.044 32.566 32.500 0.038 0.000 0.722 511 K HN 0.227 nan 8.250 nan 0.000 0.443 512 L N 0.753 122.082 121.223 0.176 0.000 2.109 512 L HA -0.136 4.200 4.340 -0.005 0.000 0.207 512 L C 2.480 179.579 176.870 0.381 0.000 1.086 512 L CA 1.157 56.127 54.840 0.218 0.000 0.760 512 L CB -0.465 41.640 42.059 0.076 0.000 0.910 512 L HN 0.199 nan 8.230 nan 0.000 0.437 513 S N -1.705 114.290 115.700 0.492 0.000 2.423 513 S HA -0.095 4.371 4.470 -0.005 0.000 0.231 513 S C 1.948 176.653 174.600 0.174 0.000 1.014 513 S CA 1.086 59.484 58.200 0.329 0.000 0.965 513 S CB -0.245 63.090 63.200 0.225 0.000 0.785 513 S HN 0.282 nan 8.310 nan 0.000 0.495 514 S N 1.238 117.034 115.700 0.159 0.000 2.489 514 S HA 0.214 4.681 4.470 -0.005 0.000 0.228 514 S C 0.655 175.309 174.600 0.090 0.000 0.995 514 S CA 0.413 58.674 58.200 0.102 0.000 0.934 514 S CB -0.348 62.904 63.200 0.087 0.000 0.771 514 S HN 0.671 nan 8.310 nan 0.000 0.522 515 K N 0.791 121.258 120.400 0.111 0.000 3.218 515 K HA -0.152 4.165 4.320 -0.005 0.000 0.276 515 K C -0.976 175.663 176.600 0.065 0.000 1.173 515 K CA 0.394 56.735 56.287 0.089 0.000 0.812 515 K CB -1.248 31.295 32.500 0.071 0.000 1.275 515 K HN 0.435 nan 8.250 nan 0.000 0.504 516 E N 0.453 120.691 120.200 0.065 0.000 2.227 516 E HA 0.169 4.516 4.350 -0.005 0.000 0.268 516 E C -0.581 176.042 176.600 0.038 0.000 0.990 516 E CA -0.748 55.680 56.400 0.046 0.000 0.856 516 E CB 1.058 30.783 29.700 0.043 0.000 1.159 516 E HN 0.265 nan 8.360 nan 0.000 0.401 517 D N 0.209 120.625 120.400 0.026 0.000 2.425 517 D HA 0.214 4.851 4.640 -0.005 0.000 0.247 517 D C -0.518 175.788 176.300 0.010 0.000 1.147 517 D CA 0.120 54.132 54.000 0.019 0.000 0.879 517 D CB 0.765 41.575 40.800 0.015 0.000 1.179 517 D HN 0.406 nan 8.370 nan 0.000 0.456 518 A N 2.710 125.532 122.820 0.003 0.000 2.605 518 A HA 0.166 4.483 4.320 -0.005 0.000 0.292 518 A C 1.507 179.080 177.584 -0.018 0.000 1.055 518 A CA 0.137 52.164 52.037 -0.017 0.000 0.969 518 A CB -0.252 18.726 19.000 -0.035 0.000 1.236 518 A HN 0.526 nan 8.150 nan 0.000 0.534 519 S N -0.162 115.539 115.700 0.000 0.000 2.423 519 S HA -0.026 4.440 4.470 -0.005 0.000 0.231 519 S C 1.941 176.546 174.600 0.008 0.000 1.014 519 S CA 1.169 59.378 58.200 0.014 0.000 0.965 519 S CB -0.351 62.863 63.200 0.023 0.000 0.785 519 S HN 0.915 nan 8.310 nan 0.000 0.495 520 A N 1.967 124.782 122.820 -0.008 0.000 1.873 520 A HA 0.114 4.430 4.320 -0.005 0.000 0.215 520 A C 2.205 179.767 177.584 -0.037 0.000 1.186 520 A CA 1.443 53.470 52.037 -0.017 0.000 0.616 520 A CB -0.817 18.171 19.000 -0.020 0.000 0.823 520 A HN 0.474 nan 8.150 nan 0.000 0.442 521 L N 0.352 121.541 121.223 -0.057 0.000 2.027 521 L HA -0.065 4.271 4.340 -0.005 0.000 0.206 521 L C 2.228 179.021 176.870 -0.128 0.000 1.074 521 L CA 1.576 56.356 54.840 -0.100 0.000 0.745 521 L CB -0.877 41.114 42.059 -0.115 0.000 0.898 521 L HN 0.450 nan 8.230 nan 0.000 0.433 522 I N -0.160 120.350 120.570 -0.099 0.000 2.181 522 I HA -0.361 3.806 4.170 -0.005 0.000 0.247 522 I C 2.480 178.594 176.117 -0.005 0.000 1.081 522 I CA 1.808 63.054 61.300 -0.090 0.000 1.340 522 I CB -0.350 37.651 38.000 0.002 0.000 1.036 522 I HN 0.363 nan 8.210 nan 0.000 0.417 523 E N 1.061 121.304 120.200 0.071 0.000 2.106 523 E HA -0.254 4.092 4.350 -0.005 0.000 0.192 523 E C 2.015 178.639 176.600 0.040 0.000 0.984 523 E CA 1.460 57.943 56.400 0.139 0.000 0.806 523 E CB -0.105 29.631 29.700 0.060 0.000 0.750 523 E HN 0.445 nan 8.360 nan 0.000 0.458 524 E N -0.366 119.796 120.200 -0.064 0.000 2.106 524 E HA -0.131 4.216 4.350 -0.005 0.000 0.192 524 E C 2.038 178.489 176.600 -0.248 0.000 0.984 524 E CA 0.836 57.161 56.400 -0.125 0.000 0.806 524 E CB -0.066 29.555 29.700 -0.131 0.000 0.750 524 E HN 0.314 nan 8.360 nan 0.000 0.458 525 L N -0.105 120.893 121.223 -0.375 0.000 2.141 525 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 525 L C 2.199 178.567 176.870 -0.836 0.000 1.094 525 L CA 0.929 55.297 54.840 -0.787 0.000 0.763 525 L CB -0.458 41.105 42.059 -0.826 0.000 0.908 525 L HN 0.242 nan 8.230 nan 0.000 0.437 526 Y N 0.253 120.359 120.300 -0.324 0.000 2.114 526 Y HA -0.260 4.287 4.550 -0.005 0.000 0.282 526 Y C 2.605 178.421 175.900 -0.141 0.000 1.165 526 Y CA 1.374 59.396 58.100 -0.131 0.000 1.148 526 Y CB -0.689 37.750 38.460 -0.035 0.000 0.972 526 Y HN 0.180 nan 8.280 nan 0.000 0.504 527 G N -0.500 108.299 108.800 -0.002 0.000 2.432 527 G HA2 -0.203 3.753 3.960 -0.005 0.000 0.219 527 G HA3 -0.203 3.753 3.960 -0.005 0.000 0.219 527 G C 1.495 176.342 174.900 -0.089 0.000 1.135 527 G CA 0.971 46.052 45.100 -0.032 0.000 0.767 527 G HN 0.302 nan 8.290 nan 0.000 0.550 528 E N 0.409 120.458 120.200 -0.252 0.000 2.028 528 E HA -0.060 4.287 4.350 -0.005 0.000 0.190 528 E C 2.305 178.866 176.600 -0.066 0.000 0.984 528 E CA 0.640 56.900 56.400 -0.233 0.000 0.800 528 E CB -0.379 29.066 29.700 -0.426 0.000 0.758 528 E HN 0.436 nan 8.360 nan 0.000 0.448 529 F N 1.322 121.257 119.950 -0.026 0.000 2.134 529 F HA -0.095 4.428 4.527 -0.006 0.000 0.299 529 F C 2.536 178.347 175.800 0.018 0.000 1.097 529 F CA 0.740 58.731 58.000 -0.014 0.000 1.264 529 F CB -1.441 37.544 39.000 -0.024 0.000 1.001 529 F HN -0.017 nan 8.300 nan 0.000 0.479 530 A N -0.008 122.929 122.820 0.194 0.000 1.933 530 A HA -0.213 4.103 4.320 -0.005 0.000 0.218 530 A C 2.286 179.919 177.584 0.081 0.000 1.175 530 A CA 1.875 53.988 52.037 0.126 0.000 0.628 530 A CB -0.704 18.356 19.000 0.100 0.000 0.814 530 A HN 0.270 nan 8.150 nan 0.000 0.444 531 R N -0.614 119.925 120.500 0.065 0.000 2.148 531 R HA 0.089 4.425 4.340 -0.005 0.000 0.223 531 R C 1.904 178.243 176.300 0.064 0.000 1.088 531 R CA 1.649 57.778 56.100 0.049 0.000 0.985 531 R CB -0.584 29.735 30.300 0.032 0.000 0.880 531 R HN 0.546 nan 8.270 nan 0.000 0.451 532 M N -0.150 119.501 119.600 0.085 0.000 2.086 532 M HA -0.131 4.346 4.480 -0.005 0.000 0.261 532 M C 2.206 178.534 176.300 0.045 0.000 1.067 532 M CA 2.174 57.514 55.300 0.066 0.000 1.116 532 M CB -0.278 32.348 32.600 0.042 0.000 1.348 532 M HN 0.254 nan 8.290 nan 0.000 0.407 533 E N 0.466 120.697 120.200 0.050 0.000 2.072 533 E HA -0.251 4.095 4.350 -0.005 0.000 0.191 533 E C 1.894 178.507 176.600 0.021 0.000 0.985 533 E CA 1.377 57.796 56.400 0.031 0.000 0.801 533 E CB -0.002 29.722 29.700 0.040 0.000 0.750 533 E HN 0.547 nan 8.360 nan 0.000 0.452 534 E N 0.239 120.456 120.200 0.027 0.000 2.058 534 E HA -0.237 4.109 4.350 -0.005 0.000 0.194 534 E C 1.967 178.571 176.600 0.006 0.000 0.997 534 E CA 1.267 57.676 56.400 0.015 0.000 0.801 534 E CB -0.238 29.473 29.700 0.019 0.000 0.746 534 E HN 0.303 nan 8.360 nan 0.000 0.450 535 A N 0.592 123.423 122.820 0.018 0.000 1.902 535 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 535 A C 2.511 180.085 177.584 -0.017 0.000 1.181 535 A CA 1.479 53.523 52.037 0.012 0.000 0.623 535 A CB -0.962 18.065 19.000 0.046 0.000 0.818 535 A HN 0.560 nan 8.150 nan 0.000 0.443 536 C N -0.433 118.859 119.300 -0.014 0.000 2.453 536 C HA -0.074 4.383 4.460 -0.005 0.000 0.277 536 C C 2.689 177.627 174.990 -0.086 0.000 1.262 536 C CA 1.020 59.995 59.018 -0.070 0.000 1.718 536 C CB -1.439 26.280 27.740 -0.035 0.000 2.031 536 C HN 0.637 nan 8.230 nan 0.000 0.480 537 N N 1.489 120.159 118.700 -0.049 0.000 2.104 537 N HA -0.143 4.594 4.740 -0.005 0.000 0.190 537 N C 1.565 177.044 175.510 -0.052 0.000 1.024 537 N CA 1.198 54.220 53.050 -0.046 0.000 0.853 537 N CB -0.775 37.697 38.487 -0.026 0.000 1.008 537 N HN 0.522 nan 8.380 nan 0.000 0.424 538 N N 1.251 119.925 118.700 -0.044 0.000 2.166 538 N HA -0.061 4.676 4.740 -0.005 0.000 0.186 538 N C 1.828 177.301 175.510 -0.062 0.000 1.019 538 N CA 0.605 53.630 53.050 -0.042 0.000 0.856 538 N CB -0.229 38.241 38.487 -0.029 0.000 0.993 538 N HN 0.254 nan 8.380 nan 0.000 0.426 539 L N 0.639 121.805 121.223 -0.095 0.000 2.046 539 L HA -0.130 4.206 4.340 -0.005 0.000 0.208 539 L C 2.347 179.138 176.870 -0.132 0.000 1.077 539 L CA 1.152 55.909 54.840 -0.138 0.000 0.747 539 L CB -0.276 41.632 42.059 -0.251 0.000 0.896 539 L HN 0.105 nan 8.230 nan 0.000 0.432 540 K N -0.058 120.265 120.400 -0.127 0.000 2.097 540 K HA -0.129 4.188 4.320 -0.005 0.000 0.206 540 K C 2.055 178.612 176.600 -0.072 0.000 1.049 540 K CA 1.452 57.676 56.287 -0.105 0.000 0.933 540 K CB -0.185 32.262 32.500 -0.088 0.000 0.717 540 K HN 0.301 nan 8.250 nan 0.000 0.442 541 A N 0.594 123.379 122.820 -0.059 0.000 2.095 541 A HA 0.040 4.357 4.320 -0.005 0.000 0.212 541 A C 1.346 178.907 177.584 -0.038 0.000 1.162 541 A CA 0.691 52.702 52.037 -0.043 0.000 0.753 541 A CB 0.164 19.143 19.000 -0.035 0.000 0.840 541 A HN 0.172 nan 8.150 nan 0.000 0.468 542 N N -0.970 117.705 118.700 -0.041 0.000 2.193 542 N HA 0.213 4.950 4.740 -0.005 0.000 0.210 542 N C -0.068 175.427 175.510 -0.025 0.000 1.215 542 N CA -0.117 52.914 53.050 -0.030 0.000 0.901 542 N CB 0.412 38.885 38.487 -0.024 0.000 1.060 542 N HN 0.312 nan 8.380 nan 0.000 0.508 543 L N 2.853 124.057 121.223 -0.033 0.000 2.514 543 L HA 0.105 4.442 4.340 -0.005 0.000 0.280 543 L C -1.825 175.034 176.870 -0.018 0.000 1.223 543 L CA -1.012 53.821 54.840 -0.011 0.000 0.864 543 L CB 0.079 42.119 42.059 -0.032 0.000 1.118 543 L HN -0.189 nan 8.230 nan 0.000 0.494 544 P HA -0.090 nan 4.420 nan 0.000 0.265 544 P C 0.370 177.648 177.300 -0.036 0.000 1.187 544 P CA 0.121 63.200 63.100 -0.036 0.000 0.766 544 P CB 0.501 32.165 31.700 -0.060 0.000 0.820 545 E N 2.567 122.744 120.200 -0.039 0.000 2.160 545 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 545 E C 1.536 178.112 176.600 -0.039 0.000 0.991 545 E CA 0.975 57.352 56.400 -0.037 0.000 0.810 545 E CB -0.258 29.422 29.700 -0.033 0.000 0.742 545 E HN 0.182 nan 8.360 nan 0.000 0.466 546 V N 0.231 120.115 119.914 -0.049 0.000 2.490 546 V HA -0.201 3.915 4.120 -0.005 0.000 0.250 546 V C 2.024 178.089 176.094 -0.050 0.000 1.061 546 V CA 2.141 64.407 62.300 -0.057 0.000 1.064 546 V CB -0.248 31.524 31.823 -0.085 0.000 0.670 546 V HN 0.491 nan 8.190 nan 0.000 0.461 547 A N -0.788 122.010 122.820 -0.037 0.000 1.956 547 A HA 0.079 4.395 4.320 -0.005 0.000 0.212 547 A C 1.969 179.540 177.584 -0.022 0.000 1.188 547 A CA 1.136 53.170 52.037 -0.004 0.000 0.675 547 A CB -0.530 18.514 19.000 0.073 0.000 0.845 547 A HN 0.508 nan 8.150 nan 0.000 0.455 548 L N 1.385 122.586 121.223 -0.037 0.000 2.042 548 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 548 L C 2.456 179.290 176.870 -0.060 0.000 1.076 548 L CA 2.797 57.598 54.840 -0.064 0.000 0.749 548 L CB -0.667 41.355 42.059 -0.061 0.000 0.893 548 L HN 0.673 nan 8.230 nan 0.000 0.432 549 E N -1.060 119.115 120.200 -0.042 0.000 2.204 549 E HA -0.258 4.089 4.350 -0.005 0.000 0.195 549 E C 1.578 178.155 176.600 -0.038 0.000 0.990 549 E CA 1.532 57.914 56.400 -0.030 0.000 0.821 549 E CB -0.512 29.180 29.700 -0.013 0.000 0.750 549 E HN 0.686 nan 8.360 nan 0.000 0.477 550 E N 0.129 120.293 120.200 -0.059 0.000 2.358 550 E HA -0.044 4.303 4.350 -0.005 0.000 0.195 550 E C 1.576 178.069 176.600 -0.179 0.000 1.010 550 E CA 1.004 57.316 56.400 -0.147 0.000 0.856 550 E CB 0.234 29.854 29.700 -0.134 0.000 0.795 550 E HN 0.592 nan 8.360 nan 0.000 0.504 551 C N -1.471 117.770 119.300 -0.099 0.000 3.785 551 C HA 0.304 4.761 4.460 -0.005 0.000 0.312 551 C C 2.459 177.399 174.990 -0.084 0.000 1.566 551 C CA -0.121 58.859 59.018 -0.063 0.000 1.837 551 C CB -0.527 27.205 27.740 -0.014 0.000 2.826 551 C HN 0.227 nan 8.230 nan 0.000 0.667 552 S N 2.330 117.980 115.700 -0.082 0.000 2.383 552 S HA -0.209 4.258 4.470 -0.005 0.000 0.229 552 S C 1.922 176.497 174.600 -0.042 0.000 1.030 552 S CA 1.366 59.517 58.200 -0.081 0.000 1.002 552 S CB -0.586 62.579 63.200 -0.058 0.000 0.829 552 S HN 0.760 nan 8.310 nan 0.000 0.467 553 R N 0.864 121.364 120.500 -0.001 0.000 2.092 553 R HA 0.017 4.354 4.340 -0.005 0.000 0.231 553 R C 2.658 178.984 176.300 0.043 0.000 1.119 553 R CA 1.561 57.681 56.100 0.034 0.000 0.970 553 R CB -0.312 30.043 30.300 0.092 0.000 0.864 553 R HN 0.425 nan 8.270 nan 0.000 0.440 554 Q N 0.124 119.964 119.800 0.066 0.000 2.123 554 Q HA -0.062 4.274 4.340 -0.005 0.000 0.199 554 Q C 1.854 177.982 176.000 0.213 0.000 0.966 554 Q CA 0.820 56.711 55.803 0.146 0.000 0.845 554 Q CB -0.101 28.782 28.738 0.241 0.000 0.907 554 Q HN 0.110 nan 8.270 nan 0.000 0.439 555 L N 0.759 122.017 121.223 0.058 0.000 2.013 555 L HA -0.227 4.110 4.340 -0.005 0.000 0.212 555 L C 1.532 178.397 176.870 -0.008 0.000 1.073 555 L CA 1.996 56.785 54.840 -0.086 0.000 0.753 555 L CB -1.036 40.860 42.059 -0.272 0.000 0.890 555 L HN 0.233 nan 8.230 nan 0.000 0.432 556 D N -1.401 118.993 120.400 -0.010 0.000 2.178 556 D HA -0.190 4.447 4.640 -0.005 0.000 0.202 556 D C 2.129 178.436 176.300 0.011 0.000 0.974 556 D CA 0.757 54.755 54.000 -0.005 0.000 0.841 556 D CB 0.283 41.081 40.800 -0.004 0.000 0.953 556 D HN 0.283 nan 8.370 nan 0.000 0.478 557 E N -0.149 120.068 120.200 0.029 0.000 2.051 557 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 557 E C 1.799 178.409 176.600 0.016 0.000 0.991 557 E CA 0.719 57.132 56.400 0.022 0.000 0.799 557 E CB -0.305 29.410 29.700 0.024 0.000 0.748 557 E HN 0.190 nan 8.360 nan 0.000 0.449 558 L N 0.247 121.496 121.223 0.043 0.000 2.201 558 L HA 0.015 4.351 4.340 -0.005 0.000 0.212 558 L C 2.029 178.886 176.870 -0.022 0.000 1.105 558 L CA 1.295 56.133 54.840 -0.003 0.000 0.775 558 L CB -0.286 41.801 42.059 0.047 0.000 0.913 558 L HN 0.289 nan 8.230 nan 0.000 0.440 559 I N -1.534 119.036 120.570 -0.001 0.000 2.202 559 I HA -0.297 3.870 4.170 -0.005 0.000 0.242 559 I C 2.226 178.336 176.117 -0.012 0.000 1.091 559 I CA 1.535 62.831 61.300 -0.007 0.000 1.368 559 I CB -0.606 37.390 38.000 -0.006 0.000 1.058 559 I HN 0.194 nan 8.210 nan 0.000 0.410 560 T N 1.439 115.987 114.554 -0.011 0.000 2.652 560 T HA -0.161 4.186 4.350 -0.005 0.000 0.267 560 T C 1.932 176.615 174.700 -0.028 0.000 1.039 560 T CA 1.445 63.537 62.100 -0.014 0.000 1.153 560 T CB -0.355 68.508 68.868 -0.008 0.000 0.863 560 T HN 0.223 nan 8.240 nan 0.000 0.428 561 L N 0.670 121.871 121.223 -0.036 0.000 2.083 561 L HA -0.088 4.249 4.340 -0.005 0.000 0.209 561 L C 3.001 179.808 176.870 -0.105 0.000 1.083 561 L CA 1.157 55.962 54.840 -0.058 0.000 0.752 561 L CB -0.664 41.364 42.059 -0.051 0.000 0.899 561 L HN 0.234 nan 8.230 nan 0.000 0.433 562 A N -0.252 122.515 122.820 -0.088 0.000 1.902 562 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 562 A C 2.246 179.788 177.584 -0.071 0.000 1.181 562 A CA 1.515 53.500 52.037 -0.086 0.000 0.623 562 A CB -0.419 18.582 19.000 0.003 0.000 0.818 562 A HN 0.498 nan 8.150 nan 0.000 0.443 563 Q N -0.791 118.991 119.800 -0.030 0.000 2.119 563 Q HA -0.084 4.252 4.340 -0.005 0.000 0.201 563 Q C 2.162 178.147 176.000 -0.025 0.000 0.972 563 Q CA 1.154 56.954 55.803 -0.005 0.000 0.847 563 Q CB -0.412 28.329 28.738 0.005 0.000 0.903 563 Q HN 0.668 nan 8.270 nan 0.000 0.433 564 G N 0.969 109.738 108.800 -0.052 0.000 2.422 564 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.218 564 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.218 564 G C 0.878 175.725 174.900 -0.088 0.000 1.140 564 G CA 0.787 45.856 45.100 -0.053 0.000 0.775 564 G HN 0.192 nan 8.290 nan 0.000 0.545 565 D N 0.457 120.728 120.400 -0.215 0.000 2.097 565 D HA -0.089 4.548 4.640 -0.005 0.000 0.195 565 D C 2.339 178.461 176.300 -0.296 0.000 0.989 565 D CA 0.808 54.523 54.000 -0.476 0.000 0.827 565 D CB -0.104 39.882 40.800 -1.357 0.000 0.966 565 D HN 0.150 nan 8.370 nan 0.000 0.456 566 K N 1.191 121.512 120.400 -0.132 0.000 2.026 566 K HA -0.064 4.253 4.320 -0.005 0.000 0.208 566 K C 1.896 178.584 176.600 0.147 0.000 1.048 566 K CA 1.299 57.677 56.287 0.152 0.000 0.929 566 K CB -0.326 32.310 32.500 0.227 0.000 0.713 566 K HN 0.034 nan 8.250 nan 0.000 0.439 567 A N 0.562 123.428 122.820 0.077 0.000 2.019 567 A HA -0.088 4.229 4.320 -0.005 0.000 0.219 567 A C 2.260 179.876 177.584 0.053 0.000 1.164 567 A CA 1.908 53.986 52.037 0.068 0.000 0.644 567 A CB -0.429 18.585 19.000 0.024 0.000 0.805 567 A HN 0.397 nan 8.150 nan 0.000 0.449 568 S N -0.249 115.472 115.700 0.035 0.000 2.383 568 S HA -0.027 4.440 4.470 -0.005 0.000 0.227 568 S C 1.789 176.437 174.600 0.079 0.000 1.026 568 S CA 1.123 59.337 58.200 0.024 0.000 0.981 568 S CB -0.341 62.831 63.200 -0.048 0.000 0.818 568 S HN 0.539 nan 8.310 nan 0.000 0.472 569 L N 1.343 122.630 121.223 0.105 0.000 2.027 569 L HA -0.143 4.194 4.340 -0.005 0.000 0.206 569 L C 2.151 179.097 176.870 0.126 0.000 1.074 569 L CA 1.180 56.040 54.840 0.033 0.000 0.745 569 L CB -0.736 41.106 42.059 -0.362 0.000 0.898 569 L HN 0.203 nan 8.230 nan 0.000 0.433 570 D N -0.159 120.367 120.400 0.210 0.000 2.116 570 D HA -0.292 4.344 4.640 -0.005 0.000 0.193 570 D C 2.109 178.505 176.300 0.159 0.000 0.998 570 D CA 1.421 55.556 54.000 0.224 0.000 0.836 570 D CB -0.234 40.677 40.800 0.186 0.000 0.951 570 D HN 0.228 nan 8.370 nan 0.000 0.449 571 M N 0.020 119.692 119.600 0.120 0.000 2.108 571 M HA -0.218 4.259 4.480 -0.005 0.000 0.257 571 M C 1.637 178.064 176.300 0.211 0.000 1.071 571 M CA 1.381 56.760 55.300 0.132 0.000 1.093 571 M CB 0.086 32.725 32.600 0.064 0.000 1.345 571 M HN -0.026 nan 8.290 nan 0.000 0.403 572 I N -0.549 120.113 120.570 0.154 0.000 2.162 572 I HA -0.190 3.977 4.170 -0.005 0.000 0.238 572 I C 2.379 178.566 176.117 0.117 0.000 1.076 572 I CA 1.061 62.436 61.300 0.125 0.000 1.353 572 I CB -1.587 36.459 38.000 0.076 0.000 1.063 572 I HN 0.141 nan 8.210 nan 0.000 0.408 573 V N 1.635 121.625 119.914 0.128 0.000 2.660 573 V HA -0.260 3.857 4.120 -0.005 0.000 0.257 573 V C 2.607 178.768 176.094 0.113 0.000 1.088 573 V CA 1.675 64.049 62.300 0.123 0.000 1.106 573 V CB -1.314 30.607 31.823 0.163 0.000 0.686 573 V HN 0.483 nan 8.190 nan 0.000 0.481 574 A N -1.562 121.342 122.820 0.140 0.000 2.123 574 A HA 0.438 4.755 4.320 -0.005 0.000 0.214 574 A C 1.134 178.784 177.584 0.109 0.000 1.152 574 A CA 1.675 53.798 52.037 0.144 0.000 0.728 574 A CB -0.094 19.028 19.000 0.203 0.000 0.814 574 A HN 0.869 nan 8.150 nan 0.000 0.464 575 Q N -2.522 117.329 119.800 0.086 0.000 0.000 575 Q HA 0.533 4.870 4.340 -0.005 0.000 0.000 575 Q C 0.523 176.532 176.000 0.016 0.000 0.000 575 Q CA -0.019 nan 55.803 nan 0.000 0.000 575 Q CB -0.492 nan 28.738 nan 0.000 0.000 575 Q HN 0.244 nan 8.270 nan 0.000 0.000 576 L N 0.049 121.301 121.223 0.048 0.000 1.963 576 L HA -0.216 4.121 4.340 -0.005 0.000 0.220 576 L C 1.167 178.057 176.870 0.033 0.000 1.076 576 L CA 2.267 57.132 54.840 0.042 0.000 0.772 576 L CB -0.399 41.690 42.059 0.050 0.000 0.892 576 L HN 0.898 nan 8.230 nan 0.000 0.435 577 N N 0.415 119.139 118.700 0.041 0.000 2.416 577 N HA 0.008 4.745 4.740 -0.005 0.000 0.215 577 N C -0.243 175.284 175.510 0.027 0.000 1.208 577 N CA 0.113 53.183 53.050 0.034 0.000 0.834 577 N CB -0.298 38.213 38.487 0.040 0.000 1.072 577 N HN 0.263 nan 8.380 nan 0.000 0.472 578 E N 0.394 120.603 120.200 0.015 0.000 2.202 578 E HA -0.226 4.121 4.350 -0.005 0.000 0.214 578 E C -0.796 175.814 176.600 0.017 0.000 1.303 578 E CA 0.427 56.827 56.400 -0.000 0.000 0.714 578 E CB -0.834 28.865 29.700 -0.002 0.000 1.130 578 E HN 0.320 nan 8.360 nan 0.000 0.356 579 D N -0.115 120.309 120.400 0.039 0.000 2.485 579 D HA 0.132 4.768 4.640 -0.005 0.000 0.229 579 D C 0.733 177.093 176.300 0.099 0.000 1.101 579 D CA -0.205 53.832 54.000 0.061 0.000 0.906 579 D CB 0.818 41.659 40.800 0.068 0.000 1.019 579 D HN -0.048 nan 8.370 nan 0.000 0.516 580 T N 2.236 116.838 114.554 0.080 0.000 2.833 580 T HA -0.176 4.171 4.350 -0.005 0.000 0.269 580 T C 1.505 176.310 174.700 0.176 0.000 1.054 580 T CA 1.309 63.485 62.100 0.126 0.000 1.135 580 T CB 0.215 69.127 68.868 0.074 0.000 0.869 580 T HN 0.438 nan 8.240 nan 0.000 0.466 581 E N 1.247 121.514 120.200 0.112 0.000 2.028 581 E HA 0.034 4.381 4.350 -0.005 0.000 0.190 581 E C 2.253 178.904 176.600 0.084 0.000 0.984 581 E CA 1.176 57.627 56.400 0.085 0.000 0.800 581 E CB -0.400 29.333 29.700 0.056 0.000 0.758 581 E HN 0.390 nan 8.360 nan 0.000 0.448 582 A N -0.433 122.443 122.820 0.093 0.000 2.015 582 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 582 A C 2.082 179.723 177.584 0.095 0.000 1.163 582 A CA 1.393 53.478 52.037 0.080 0.000 0.646 582 A CB -0.828 18.222 19.000 0.083 0.000 0.806 582 A HN 0.580 nan 8.150 nan 0.000 0.448 583 Y N 0.768 121.087 120.300 0.032 0.000 2.153 583 Y HA -0.124 4.423 4.550 -0.005 0.000 0.289 583 Y C 2.173 178.089 175.900 0.026 0.000 1.127 583 Y CA 1.911 60.031 58.100 0.033 0.000 1.131 583 Y CB -0.141 38.338 38.460 0.032 0.000 0.995 583 Y HN 0.285 nan 8.280 nan 0.000 0.505 584 E N -0.007 120.104 120.200 -0.150 0.000 2.118 584 E HA -0.215 4.132 4.350 -0.005 0.000 0.195 584 E C 2.420 178.906 176.600 -0.190 0.000 0.992 584 E CA 1.370 57.632 56.400 -0.231 0.000 0.804 584 E CB -0.619 29.078 29.700 -0.005 0.000 0.741 584 E HN 0.500 nan 8.360 nan 0.000 0.458 585 S N 0.455 116.096 115.700 -0.098 0.000 2.371 585 S HA -0.000 4.466 4.470 -0.005 0.000 0.224 585 S C 2.085 176.639 174.600 -0.075 0.000 1.029 585 S CA 1.046 59.208 58.200 -0.063 0.000 0.978 585 S CB 0.018 63.208 63.200 -0.018 0.000 0.833 585 S HN 0.242 nan 8.310 nan 0.000 0.466 586 A N 1.412 124.182 122.820 -0.083 0.000 2.014 586 A HA 0.069 4.386 4.320 -0.005 0.000 0.218 586 A C 2.118 179.632 177.584 -0.116 0.000 1.163 586 A CA 1.460 53.461 52.037 -0.060 0.000 0.652 586 A CB -0.573 18.424 19.000 -0.006 0.000 0.808 586 A HN 0.670 nan 8.150 nan 0.000 0.449 587 K N 0.570 120.824 120.400 -0.243 0.000 2.025 587 K HA -0.221 4.096 4.320 -0.005 0.000 0.207 587 K C 1.942 178.448 176.600 -0.157 0.000 1.049 587 K CA 1.818 57.944 56.287 -0.268 0.000 0.933 587 K CB -0.186 32.000 32.500 -0.524 0.000 0.714 587 K HN 0.515 nan 8.250 nan 0.000 0.438 588 E N 0.998 121.117 120.200 -0.135 0.000 2.153 588 E HA -0.184 4.162 4.350 -0.005 0.000 0.194 588 E C 1.778 178.344 176.600 -0.057 0.000 0.988 588 E CA 1.560 57.911 56.400 -0.081 0.000 0.811 588 E CB -0.465 29.199 29.700 -0.061 0.000 0.746 588 E HN 0.487 nan 8.360 nan 0.000 0.466 589 I N 1.036 121.574 120.570 -0.053 0.000 2.202 589 I HA -0.181 3.986 4.170 -0.005 0.000 0.242 589 I C 2.584 178.680 176.117 -0.034 0.000 1.091 589 I CA 1.079 62.359 61.300 -0.033 0.000 1.368 589 I CB -0.493 37.495 38.000 -0.019 0.000 1.058 589 I HN 0.299 nan 8.210 nan 0.000 0.410 590 A N 0.189 122.983 122.820 -0.043 0.000 1.908 590 A HA -0.302 4.015 4.320 -0.005 0.000 0.218 590 A C 2.252 179.811 177.584 -0.042 0.000 1.181 590 A CA 2.078 54.090 52.037 -0.042 0.000 0.627 590 A CB -0.651 18.319 19.000 -0.051 0.000 0.818 590 A HN 0.428 nan 8.150 nan 0.000 0.445 591 Q N 0.178 119.949 119.800 -0.048 0.000 2.167 591 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 591 Q C 1.936 177.919 176.000 -0.029 0.000 0.970 591 Q CA 1.858 57.637 55.803 -0.040 0.000 0.855 591 Q CB -0.360 28.351 28.738 -0.045 0.000 0.911 591 Q HN 0.727 nan 8.270 nan 0.000 0.438 592 N N -0.742 117.941 118.700 -0.027 0.000 2.171 592 N HA -0.108 4.629 4.740 -0.005 0.000 0.184 592 N C 1.296 176.796 175.510 -0.016 0.000 1.021 592 N CA 0.865 53.904 53.050 -0.019 0.000 0.854 592 N CB 0.174 38.651 38.487 -0.018 0.000 0.994 592 N HN 0.119 nan 8.380 nan 0.000 0.426 593 K N 1.434 121.823 120.400 -0.018 0.000 2.032 593 K HA -0.151 4.166 4.320 -0.005 0.000 0.209 593 K C 2.018 178.608 176.600 -0.015 0.000 1.048 593 K CA 0.569 56.846 56.287 -0.016 0.000 0.927 593 K CB -0.898 31.590 32.500 -0.021 0.000 0.712 593 K HN 0.171 nan 8.250 nan 0.000 0.441 594 L N 2.289 123.501 121.223 -0.017 0.000 2.012 594 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 594 L C 1.603 178.468 176.870 -0.008 0.000 1.073 594 L CA 1.856 56.689 54.840 -0.013 0.000 0.748 594 L CB -0.871 41.178 42.059 -0.017 0.000 0.891 594 L HN 0.127 nan 8.230 nan 0.000 0.431 595 N N -0.925 117.769 118.700 -0.009 0.000 2.120 595 N HA -0.138 4.599 4.740 -0.005 0.000 0.188 595 N C 1.724 177.234 175.510 -0.001 0.000 1.024 595 N CA 1.801 54.849 53.050 -0.005 0.000 0.852 595 N CB -0.720 37.763 38.487 -0.007 0.000 1.003 595 N HN 0.419 nan 8.380 nan 0.000 0.424 596 T N 1.168 115.721 114.554 -0.002 0.000 2.622 596 T HA -0.152 4.194 4.350 -0.005 0.000 0.266 596 T C 1.970 176.671 174.700 0.002 0.000 1.047 596 T CA 1.788 63.889 62.100 0.001 0.000 1.159 596 T CB -0.605 68.262 68.868 -0.001 0.000 0.863 596 T HN 0.353 nan 8.240 nan 0.000 0.422 597 A N 1.324 124.143 122.820 -0.001 0.000 1.892 597 A HA -0.092 4.224 4.320 -0.005 0.000 0.218 597 A C 2.369 179.953 177.584 -0.001 0.000 1.188 597 A CA 1.581 53.617 52.037 -0.002 0.000 0.631 597 A CB -1.077 17.922 19.000 -0.003 0.000 0.822 597 A HN 0.501 nan 8.150 nan 0.000 0.447 598 L N -0.650 120.574 121.223 0.003 0.000 2.079 598 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 598 L C 2.739 179.614 176.870 0.008 0.000 1.081 598 L CA 1.554 56.398 54.840 0.007 0.000 0.752 598 L CB -0.369 41.694 42.059 0.008 0.000 0.896 598 L HN 0.340 nan 8.230 nan 0.000 0.433 599 S N -1.163 114.543 115.700 0.010 0.000 2.461 599 S HA -0.049 4.418 4.470 -0.005 0.000 0.228 599 S C 1.116 175.733 174.600 0.028 0.000 1.005 599 S CA 0.219 58.430 58.200 0.018 0.000 0.942 599 S CB -0.002 63.208 63.200 0.017 0.000 0.776 599 S HN 0.381 nan 8.310 nan 0.000 0.514 600 S N 0.154 115.867 115.700 0.022 0.000 2.593 600 S HA 0.212 4.678 4.470 -0.005 0.000 0.269 600 S C 0.755 175.386 174.600 0.052 0.000 1.334 600 S CA -0.598 57.627 58.200 0.042 0.000 1.015 600 S CB 0.258 63.471 63.200 0.023 0.000 0.912 600 S HN 0.374 nan 8.310 nan 0.000 0.541 601 F N 3.698 123.620 119.950 -0.047 0.000 2.259 601 F HA 0.301 4.825 4.527 -0.005 0.000 0.298 601 F C 1.101 176.838 175.800 -0.105 0.000 1.088 601 F CA 0.740 58.696 58.000 -0.075 0.000 1.358 601 F CB -0.604 38.359 39.000 -0.063 0.000 1.040 601 F HN 0.647 nan 8.300 nan 0.000 0.505 602 A N 1.279 123.983 122.820 -0.194 0.000 2.462 602 A HA 0.483 4.799 4.320 -0.005 0.000 0.243 602 A C -0.583 176.841 177.584 -0.267 0.000 1.076 602 A CA -0.179 51.696 52.037 -0.271 0.000 0.773 602 A CB 0.232 19.206 19.000 -0.044 0.000 1.010 602 A HN 0.121 nan 8.150 nan 0.000 0.493 603 V N 3.228 122.972 119.914 -0.283 0.000 2.656 603 V HA 0.675 4.792 4.120 -0.005 0.000 0.307 603 V C -0.282 175.771 176.094 -0.067 0.000 1.051 603 V CA -0.338 61.866 62.300 -0.160 0.000 0.893 603 V CB 1.547 33.261 31.823 -0.182 0.000 0.999 603 V HN 0.859 nan 8.190 nan 0.000 0.426 604 I N 2.630 123.191 120.570 -0.015 0.000 2.842 604 I HA 0.437 4.604 4.170 -0.005 0.000 0.297 604 I C 0.451 176.589 176.117 0.034 0.000 1.380 604 I CA -0.032 61.267 61.300 -0.003 0.000 1.018 604 I CB 2.278 40.269 38.000 -0.016 0.000 1.311 604 I HN 0.745 nan 8.210 nan 0.000 0.439 605 S N 2.814 118.549 115.700 0.057 0.000 3.587 605 S HA -0.192 4.275 4.470 -0.005 0.000 0.337 605 S C 1.088 175.738 174.600 0.083 0.000 1.119 605 S CA 1.568 59.837 58.200 0.115 0.000 0.976 605 S CB -0.881 62.470 63.200 0.250 0.000 0.922 605 S HN 0.868 nan 8.310 nan 0.000 0.503 606 E N 1.191 121.425 120.200 0.056 0.000 2.086 606 E HA -0.196 4.151 4.350 -0.005 0.000 0.205 606 E C 1.895 178.527 176.600 0.053 0.000 1.027 606 E CA 1.858 58.288 56.400 0.050 0.000 0.830 606 E CB -0.063 29.660 29.700 0.038 0.000 0.751 606 E HN 0.547 nan 8.360 nan 0.000 0.456 607 K N 0.099 120.524 120.400 0.041 0.000 2.487 607 K HA 0.081 4.397 4.320 -0.005 0.000 0.192 607 K C 1.211 177.861 176.600 0.083 0.000 1.027 607 K CA 0.303 56.620 56.287 0.048 0.000 1.054 607 K CB 0.724 33.234 32.500 0.017 0.000 0.824 607 K HN 0.069 nan 8.250 nan 0.000 0.510 608 V N -0.120 119.852 119.914 0.096 0.000 4.255 608 V HA 0.115 4.232 4.120 -0.005 0.000 0.186 608 V C 1.994 178.200 176.094 0.187 0.000 1.068 608 V CA 0.818 63.194 62.300 0.127 0.000 1.418 608 V CB -0.771 31.088 31.823 0.061 0.000 1.876 608 V HN 0.088 nan 8.190 nan 0.000 0.469 609 A N -0.445 122.493 122.820 0.196 0.000 1.940 609 A HA -0.305 4.012 4.320 -0.005 0.000 0.219 609 A C 2.152 179.801 177.584 0.109 0.000 1.176 609 A CA 2.666 54.782 52.037 0.132 0.000 0.631 609 A CB -0.633 18.411 19.000 0.074 0.000 0.814 609 A HN 0.685 nan 8.150 nan 0.000 0.446 610 Q N -0.991 118.869 119.800 0.100 0.000 2.062 610 Q HA -0.101 4.236 4.340 -0.005 0.000 0.196 610 Q C 2.327 178.385 176.000 0.096 0.000 0.967 610 Q CA 1.534 57.381 55.803 0.072 0.000 0.832 610 Q CB -0.232 28.538 28.738 0.053 0.000 0.899 610 Q HN 0.577 nan 8.270 nan 0.000 0.442 611 S N -0.250 115.522 115.700 0.121 0.000 2.382 611 S HA -0.168 4.298 4.470 -0.005 0.000 0.228 611 S C 1.614 176.325 174.600 0.185 0.000 1.027 611 S CA 1.059 59.333 58.200 0.122 0.000 0.991 611 S CB -0.513 62.760 63.200 0.122 0.000 0.823 611 S HN 0.551 nan 8.310 nan 0.000 0.469 612 F N 2.173 122.191 119.950 0.112 0.000 2.161 612 F HA -0.063 4.461 4.527 -0.005 0.000 0.300 612 F C 1.690 177.585 175.800 0.159 0.000 1.089 612 F CA 1.415 59.535 58.000 0.200 0.000 1.282 612 F CB -0.358 38.729 39.000 0.145 0.000 1.010 612 F HN 0.257 nan 8.300 nan 0.000 0.485 613 I N -0.005 120.597 120.570 0.053 0.000 2.252 613 I HA -0.308 3.859 4.170 -0.005 0.000 0.245 613 I C 2.256 178.314 176.117 -0.099 0.000 1.102 613 I CA 1.382 62.640 61.300 -0.070 0.000 1.385 613 I CB -0.748 37.238 38.000 -0.022 0.000 1.064 613 I HN 0.214 nan 8.210 nan 0.000 0.414 614 Q N 0.857 120.625 119.800 -0.053 0.000 2.167 614 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 614 Q C 1.952 177.877 176.000 -0.126 0.000 0.970 614 Q CA 1.299 57.061 55.803 -0.068 0.000 0.855 614 Q CB -0.232 28.484 28.738 -0.036 0.000 0.911 614 Q HN 0.583 nan 8.270 nan 0.000 0.438 615 E N 1.322 121.427 120.200 -0.158 0.000 2.047 615 E HA -0.166 4.181 4.350 -0.005 0.000 0.191 615 E C 2.094 178.390 176.600 -0.507 0.000 0.987 615 E CA 1.044 57.244 56.400 -0.334 0.000 0.799 615 E CB -0.177 29.349 29.700 -0.289 0.000 0.752 615 E HN 0.379 nan 8.360 nan 0.000 0.449 616 A N 1.277 123.844 122.820 -0.421 0.000 1.877 616 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 616 A C 2.223 179.732 177.584 -0.125 0.000 1.186 616 A CA 1.158 53.028 52.037 -0.278 0.000 0.620 616 A CB -0.781 18.081 19.000 -0.230 0.000 0.822 616 A HN 0.142 nan 8.150 nan 0.000 0.443 617 L N -0.209 120.949 121.223 -0.108 0.000 2.187 617 L HA -0.155 4.182 4.340 -0.005 0.000 0.213 617 L C 2.155 179.007 176.870 -0.031 0.000 1.100 617 L CA 1.429 56.241 54.840 -0.046 0.000 0.765 617 L CB -0.185 41.843 42.059 -0.052 0.000 0.904 617 L HN 0.303 nan 8.230 nan 0.000 0.437 618 S N -1.609 114.040 115.700 -0.086 0.000 2.556 618 S HA 0.120 4.586 4.470 -0.005 0.000 0.216 618 S C 0.449 174.983 174.600 -0.110 0.000 0.970 618 S CA -0.409 57.734 58.200 -0.095 0.000 0.912 618 S CB 0.011 63.130 63.200 -0.135 0.000 0.790 618 S HN 0.172 nan 8.310 nan 0.000 0.504 619 F N 3.707 123.504 119.950 -0.254 0.000 2.509 619 F HA 0.185 4.710 4.527 -0.003 0.000 0.350 619 F C 0.233 175.970 175.800 -0.105 0.000 1.220 619 F CA -0.881 56.972 58.000 -0.244 0.000 1.151 619 F CB 0.172 38.936 39.000 -0.393 0.000 1.379 619 F HN -0.073 nan 8.300 nan 0.000 0.610 620 D N 5.860 126.263 120.400 0.005 0.000 2.416 620 D HA 0.045 4.682 4.640 -0.005 0.000 0.240 620 D C 0.358 176.703 176.300 0.075 0.000 1.250 620 D CA 0.040 54.059 54.000 0.032 0.000 0.967 620 D CB 0.509 41.289 40.800 -0.034 0.000 1.059 620 D HN 0.355 nan 8.370 nan 0.000 0.512 621 L N 3.620 124.918 121.223 0.126 0.000 2.688 621 L HA 0.101 4.438 4.340 -0.005 0.000 0.234 621 L C 1.978 178.826 176.870 -0.035 0.000 1.192 621 L CA 0.482 55.381 54.840 0.098 0.000 0.984 621 L CB -0.781 41.368 42.059 0.150 0.000 1.232 621 L HN 0.465 nan 8.230 nan 0.000 0.465 622 T N -4.555 109.944 114.554 -0.092 0.000 3.040 622 T HA 0.109 4.456 4.350 -0.005 0.000 0.250 622 T C 0.811 175.469 174.700 -0.071 0.000 1.058 622 T CA -0.396 61.622 62.100 -0.137 0.000 0.988 622 T CB -0.009 68.724 68.868 -0.225 0.000 0.993 622 T HN -0.102 nan 8.240 nan 0.000 0.519 623 L N 3.048 124.245 121.223 -0.042 0.000 2.700 623 L HA 0.213 4.549 4.340 -0.005 0.000 0.272 623 L C 0.910 177.768 176.870 -0.020 0.000 1.176 623 L CA -0.212 54.611 54.840 -0.028 0.000 0.961 623 L CB -1.748 40.297 42.059 -0.023 0.000 1.249 623 L HN 0.393 nan 8.230 nan 0.000 0.487 624 I N 0.000 120.558 120.570 -0.021 0.000 2.984 624 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 624 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 624 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 624 I HN 0.000 nan 8.210 nan 0.000 0.494