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 1o1s_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.756 176.870 -0.190 0.000 1.165 23 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 23 L CB 0.000 41.895 42.059 -0.274 0.000 0.961 24 Y N 2.423 122.552 120.300 -0.285 0.000 2.207 24 Y HA -0.261 4.289 4.550 0.000 0.000 0.287 24 Y C 2.129 177.681 175.900 -0.581 0.000 1.156 24 Y CA 2.482 60.390 58.100 -0.321 0.000 1.182 24 Y CB 0.318 38.612 38.460 -0.277 0.000 0.979 24 Y HN 0.662 nan 8.280 nan 0.000 0.521 25 S N 0.004 115.249 115.700 -0.758 0.000 2.402 25 S HA -0.122 4.348 4.470 0.000 0.000 0.229 25 S C 1.514 175.440 174.600 -1.123 0.000 1.021 25 S CA 1.336 58.662 58.200 -1.457 0.000 0.974 25 S CB -0.318 61.858 63.200 -1.707 0.000 0.800 25 S HN 0.300 nan 8.310 nan 0.000 0.484 26 L N 1.009 121.830 121.223 -0.670 0.000 2.558 26 L HA 0.227 4.567 4.340 0.000 0.000 0.225 26 L C 0.908 177.642 176.870 -0.227 0.000 1.128 26 L CA 0.536 55.157 54.840 -0.365 0.000 0.868 26 L CB -0.649 41.233 42.059 -0.295 0.000 1.006 26 L HN 0.049 nan 8.230 nan 0.000 0.454 27 R N 0.503 120.838 120.500 -0.275 0.000 2.537 27 R HA 0.027 4.367 4.340 0.000 0.000 0.280 27 R C -1.231 175.024 176.300 -0.074 0.000 1.058 27 R CA -1.141 54.860 56.100 -0.164 0.000 1.057 27 R CB 0.086 30.267 30.300 -0.199 0.000 0.973 27 R HN -0.083 nan 8.270 nan 0.000 0.438 28 P HA -0.236 nan 4.420 nan 0.000 0.216 28 P C 0.743 178.053 177.300 0.018 0.000 1.150 28 P CA 1.206 64.312 63.100 0.010 0.000 0.837 28 P CB 0.159 31.864 31.700 0.007 0.000 0.786 29 E N -0.964 119.232 120.200 -0.007 0.000 2.333 29 E HA -0.247 4.103 4.350 0.000 0.000 0.198 29 E C 1.775 178.373 176.600 -0.003 0.000 1.007 29 E CA 1.057 57.453 56.400 -0.007 0.000 0.845 29 E CB -1.403 28.287 29.700 -0.018 0.000 0.766 29 E HN 0.489 nan 8.360 nan 0.000 0.507 30 H N 0.959 119.951 119.070 -0.130 0.000 2.457 30 H HA 0.124 4.680 4.556 0.000 0.000 0.294 30 H C 1.805 177.180 175.328 0.077 0.000 1.064 30 H CA 1.167 57.128 56.048 -0.144 0.000 1.330 30 H CB 0.267 29.839 29.762 -0.316 0.000 1.395 30 H HN 0.275 nan 8.280 nan 0.000 0.541 31 A N 1.072 123.935 122.820 0.073 0.000 2.076 31 A HA -0.166 4.154 4.320 0.000 0.000 0.220 31 A C 2.371 179.959 177.584 0.007 0.000 1.160 31 A CA 1.130 53.225 52.037 0.097 0.000 0.653 31 A CB -0.415 18.639 19.000 0.090 0.000 0.801 31 A HN 0.360 nan 8.150 nan 0.000 0.455 32 R N -0.051 120.440 120.500 -0.015 0.000 2.280 32 R HA 0.016 4.356 4.340 0.000 0.000 0.207 32 R C 1.123 177.400 176.300 -0.038 0.000 1.043 32 R CA 0.804 56.888 56.100 -0.026 0.000 1.006 32 R CB 0.040 30.332 30.300 -0.013 0.000 0.885 32 R HN 0.444 nan 8.270 nan 0.000 0.467 33 E N 0.477 120.650 120.200 -0.046 0.000 2.502 33 E HA 0.008 4.358 4.350 0.000 0.000 0.194 33 E C 0.074 176.656 176.600 -0.030 0.000 1.062 33 E CA 0.203 56.597 56.400 -0.010 0.000 0.867 33 E CB 0.165 29.848 29.700 -0.028 0.000 0.888 33 E HN 0.107 nan 8.360 nan 0.000 0.510 34 R N 1.176 121.567 120.500 -0.181 0.000 2.623 34 R HA 0.022 4.362 4.340 0.000 0.000 0.271 34 R C 0.608 176.779 176.300 -0.216 0.000 1.043 34 R CA -0.423 55.435 56.100 -0.404 0.000 1.083 34 R CB 0.047 30.078 30.300 -0.449 0.000 0.974 34 R HN 0.072 nan 8.270 nan 0.000 0.436 35 L N 2.391 123.486 121.223 -0.213 0.000 2.573 35 L HA -0.140 4.200 4.340 0.000 0.000 0.290 35 L C -0.090 176.724 176.870 -0.094 0.000 1.247 35 L CA 1.306 56.074 54.840 -0.120 0.000 0.876 35 L CB 0.245 42.240 42.059 -0.107 0.000 1.123 35 L HN 0.463 nan 8.230 nan 0.000 0.505 36 Q N 3.416 123.180 119.800 -0.061 0.000 2.456 36 Q HA 0.162 4.502 4.340 0.000 0.000 0.252 36 Q C -0.225 175.754 176.000 -0.034 0.000 1.042 36 Q CA -0.337 55.439 55.803 -0.046 0.000 0.766 36 Q CB 0.882 29.599 28.738 -0.034 0.000 1.196 36 Q HN 0.756 nan 8.270 nan 0.000 0.504 37 D N 1.673 122.052 120.400 -0.035 0.000 2.352 37 D HA -0.120 4.520 4.640 0.000 0.000 0.232 37 D C -0.299 175.991 176.300 -0.017 0.000 1.055 37 D CA 0.111 54.096 54.000 -0.025 0.000 0.891 37 D CB 0.189 40.973 40.800 -0.027 0.000 0.897 37 D HN 0.414 nan 8.370 nan 0.000 0.529 38 D N -0.421 119.969 120.400 -0.016 0.000 3.018 38 D HA -0.252 4.388 4.640 0.000 0.000 0.224 38 D C -0.059 176.235 176.300 -0.010 0.000 1.185 38 D CA 1.168 55.161 54.000 -0.011 0.000 0.858 38 D CB -1.927 38.869 40.800 -0.007 0.000 1.112 38 D HN 0.292 nan 8.370 nan 0.000 0.415 39 S N -1.963 113.729 115.700 -0.013 0.000 3.698 39 S HA -0.212 4.258 4.470 0.000 0.000 0.338 39 S C -0.151 174.444 174.600 -0.009 0.000 1.089 39 S CA 0.793 58.986 58.200 -0.012 0.000 0.991 39 S CB -0.664 62.530 63.200 -0.010 0.000 0.909 39 S HN 0.367 nan 8.310 nan 0.000 0.485 40 V N 1.962 121.870 119.914 -0.008 0.000 2.439 40 V HA 0.303 4.423 4.120 0.000 0.000 0.277 40 V C 0.061 176.151 176.094 -0.006 0.000 1.008 40 V CA -0.660 61.636 62.300 -0.005 0.000 0.846 40 V CB 1.630 33.451 31.823 -0.003 0.000 1.031 40 V HN 0.399 nan 8.190 nan 0.000 0.441 41 E N 2.898 123.094 120.200 -0.006 0.000 2.283 41 E HA 0.634 4.984 4.350 0.000 0.000 0.278 41 E C 0.059 176.658 176.600 -0.002 0.000 1.027 41 E CA -0.274 56.122 56.400 -0.006 0.000 0.843 41 E CB 1.934 31.629 29.700 -0.008 0.000 1.062 41 E HN 0.771 nan 8.360 nan 0.000 0.401 42 T N -2.277 112.277 114.554 -0.000 0.000 2.838 42 T HA 0.202 4.552 4.350 0.000 0.000 0.292 42 T C 1.031 175.734 174.700 0.005 0.000 1.113 42 T CA -0.826 61.276 62.100 0.004 0.000 1.008 42 T CB 0.878 69.751 68.868 0.008 0.000 1.259 42 T HN 0.106 nan 8.240 nan 0.000 0.520 43 V N 1.004 120.924 119.914 0.009 0.000 2.380 43 V HA -0.200 3.920 4.120 0.000 0.000 0.251 43 V C 2.867 178.968 176.094 0.012 0.000 1.063 43 V CA 2.694 65.000 62.300 0.011 0.000 1.055 43 V CB -1.508 30.325 31.823 0.016 0.000 0.657 43 V HN 1.091 nan 8.190 nan 0.000 0.455 44 T N 0.446 115.009 114.554 0.014 0.000 2.674 44 T HA -0.187 4.163 4.350 0.000 0.000 0.265 44 T C 2.151 176.854 174.700 0.004 0.000 1.039 44 T CA 2.053 64.162 62.100 0.014 0.000 1.150 44 T CB -0.390 68.489 68.868 0.020 0.000 0.864 44 T HN 0.756 nan 8.240 nan 0.000 0.427 45 S N 1.458 117.157 115.700 -0.001 0.000 2.383 45 S HA -0.031 4.439 4.470 0.000 0.000 0.227 45 S C 2.121 176.711 174.600 -0.017 0.000 1.026 45 S CA 0.854 59.047 58.200 -0.012 0.000 0.981 45 S CB -0.844 62.347 63.200 -0.014 0.000 0.818 45 S HN 0.481 nan 8.310 nan 0.000 0.472 46 I N 1.770 122.334 120.570 -0.011 0.000 2.226 46 I HA -0.124 4.046 4.170 0.000 0.000 0.245 46 I C 2.806 178.916 176.117 -0.011 0.000 1.100 46 I CA 1.399 62.692 61.300 -0.012 0.000 1.374 46 I CB -0.301 37.695 38.000 -0.007 0.000 1.057 46 I HN 0.269 nan 8.210 nan 0.000 0.413 47 E N 0.164 120.362 120.200 -0.003 0.000 2.112 47 E HA -0.221 4.129 4.350 0.000 0.000 0.190 47 E C 2.021 178.620 176.600 -0.001 0.000 0.979 47 E CA 0.840 57.242 56.400 0.002 0.000 0.814 47 E CB -0.228 29.479 29.700 0.012 0.000 0.762 47 E HN 0.402 nan 8.360 nan 0.000 0.460 48 Q N 1.182 120.978 119.800 -0.007 0.000 2.079 48 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 48 Q C 1.984 177.965 176.000 -0.031 0.000 0.974 48 Q CA 1.971 57.766 55.803 -0.012 0.000 0.840 48 Q CB -0.477 28.251 28.738 -0.018 0.000 0.898 48 Q HN 0.175 nan 8.270 nan 0.000 0.430 49 A N 0.698 123.491 122.820 -0.044 0.000 1.908 49 A HA -0.238 4.082 4.320 0.000 0.000 0.218 49 A C 2.012 179.562 177.584 -0.056 0.000 1.181 49 A CA 1.878 53.874 52.037 -0.068 0.000 0.627 49 A CB -0.523 18.442 19.000 -0.059 0.000 0.818 49 A HN 0.440 nan 8.150 nan 0.000 0.445 50 K N -0.549 119.832 120.400 -0.032 0.000 2.097 50 K HA -0.070 4.250 4.320 0.000 0.000 0.206 50 K C 1.875 178.465 176.600 -0.017 0.000 1.049 50 K CA 1.407 57.681 56.287 -0.022 0.000 0.933 50 K CB -0.351 32.142 32.500 -0.011 0.000 0.717 50 K HN 0.331 nan 8.250 nan 0.000 0.442 51 V N 1.792 121.702 119.914 -0.007 0.000 2.307 51 V HA -0.212 3.908 4.120 0.000 0.000 0.245 51 V C 1.992 178.099 176.094 0.022 0.000 1.045 51 V CA 1.709 64.018 62.300 0.014 0.000 1.024 51 V CB -0.388 31.455 31.823 0.033 0.000 0.651 51 V HN 0.321 nan 8.190 nan 0.000 0.449 52 E N -0.170 120.028 120.200 -0.005 0.000 2.110 52 E HA -0.287 4.063 4.350 0.000 0.000 0.193 52 E C 2.208 178.781 176.600 -0.045 0.000 0.988 52 E CA 1.444 57.826 56.400 -0.030 0.000 0.804 52 E CB -0.090 29.435 29.700 -0.292 0.000 0.745 52 E HN 0.579 nan 8.360 nan 0.000 0.458 53 E N 1.557 121.717 120.200 -0.067 0.000 2.051 53 E HA -0.226 4.124 4.350 0.000 0.000 0.192 53 E C 1.896 178.486 176.600 -0.016 0.000 0.991 53 E CA 1.561 57.935 56.400 -0.043 0.000 0.799 53 E CB -0.030 29.648 29.700 -0.038 0.000 0.748 53 E HN -0.001 nan 8.360 nan 0.000 0.449 54 K N -0.081 120.307 120.400 -0.020 0.000 2.032 54 K HA -0.112 4.208 4.320 0.000 0.000 0.209 54 K C 1.926 178.482 176.600 -0.073 0.000 1.048 54 K CA 1.668 57.935 56.287 -0.033 0.000 0.927 54 K CB -0.269 32.216 32.500 -0.025 0.000 0.712 54 K HN 0.154 nan 8.250 nan 0.000 0.441 55 I N 1.052 121.575 120.570 -0.079 0.000 2.315 55 I HA -0.194 3.976 4.170 0.000 0.000 0.248 55 I C 2.359 178.228 176.117 -0.413 0.000 1.117 55 I CA 1.297 62.435 61.300 -0.270 0.000 1.404 55 I CB -1.267 36.605 38.000 -0.213 0.000 1.071 55 I HN 0.374 nan 8.210 nan 0.000 0.419 56 Q N 1.598 121.367 119.800 -0.053 0.000 2.084 56 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 56 Q C 2.012 178.008 176.000 -0.006 0.000 0.978 56 Q CA 1.749 57.610 55.803 0.098 0.000 0.844 56 Q CB -0.168 28.689 28.738 0.197 0.000 0.898 56 Q HN 0.517 nan 8.270 nan 0.000 0.426 57 E N -1.066 119.109 120.200 -0.042 0.000 2.153 57 E HA -0.129 4.221 4.350 0.000 0.000 0.194 57 E C 1.892 178.424 176.600 -0.115 0.000 0.988 57 E CA 1.210 57.577 56.400 -0.055 0.000 0.811 57 E CB 0.096 29.788 29.700 -0.014 0.000 0.746 57 E HN 0.206 nan 8.360 nan 0.000 0.466 58 V N 0.700 120.531 119.914 -0.137 0.000 2.323 58 V HA -0.203 3.917 4.120 0.000 0.000 0.244 58 V C 1.959 178.069 176.094 0.025 0.000 1.041 58 V CA 1.514 63.739 62.300 -0.126 0.000 1.025 58 V CB -0.570 31.154 31.823 -0.166 0.000 0.656 58 V HN 0.282 nan 8.190 nan 0.000 0.451 59 F N 0.704 120.640 119.950 -0.024 0.000 2.095 59 F HA -0.205 4.322 4.527 0.000 0.000 0.298 59 F C 2.503 178.310 175.800 0.012 0.000 1.104 59 F CA 1.376 59.391 58.000 0.025 0.000 1.232 59 F CB -0.259 38.735 39.000 -0.011 0.000 0.987 59 F HN 0.142 nan 8.300 nan 0.000 0.475 60 S N -0.265 115.451 115.700 0.026 0.000 2.603 60 S HA -0.088 4.382 4.470 0.000 0.000 0.220 60 S C 1.899 176.151 174.600 -0.580 0.000 0.967 60 S CA 0.663 58.656 58.200 -0.346 0.000 0.920 60 S CB -0.298 62.488 63.200 -0.690 0.000 0.773 60 S HN 0.405 nan 8.310 nan 0.000 0.529 61 S N 1.299 116.776 115.700 -0.372 0.000 2.370 61 S HA -0.219 4.251 4.470 0.000 0.000 0.226 61 S C 1.543 175.962 174.600 -0.303 0.000 1.033 61 S CA 1.094 59.072 58.200 -0.370 0.000 1.011 61 S CB -0.906 62.045 63.200 -0.415 0.000 0.852 61 S HN 0.588 nan 8.310 nan 0.000 0.457 62 Y N 2.604 122.828 120.300 -0.126 0.000 2.097 62 Y HA -0.101 4.449 4.550 0.000 0.000 0.282 62 Y C 2.741 178.586 175.900 -0.092 0.000 1.152 62 Y CA 1.531 59.582 58.100 -0.082 0.000 1.136 62 Y CB -0.517 37.905 38.460 -0.064 0.000 0.975 62 Y HN 0.276 nan 8.280 nan 0.000 0.498 63 K N -0.004 120.430 120.400 0.056 0.000 2.063 63 K HA -0.184 4.136 4.320 0.000 0.000 0.208 63 K C 1.706 178.325 176.600 0.031 0.000 1.048 63 K CA 1.784 58.098 56.287 0.045 0.000 0.928 63 K CB -0.418 32.104 32.500 0.037 0.000 0.713 63 K HN 0.205 nan 8.250 nan 0.000 0.442 64 F N 1.439 121.281 119.950 -0.180 0.000 2.365 64 F HA -0.027 4.500 4.527 0.000 0.000 0.300 64 F C 1.223 176.754 175.800 -0.448 0.000 1.090 64 F CA 0.903 58.743 58.000 -0.265 0.000 1.408 64 F CB -0.707 38.218 39.000 -0.124 0.000 1.060 64 F HN 0.230 nan 8.300 nan 0.000 0.534 65 N N -1.962 116.625 118.700 -0.189 0.000 2.205 65 N HA 0.030 4.770 4.740 0.000 0.000 0.201 65 N C -0.785 174.665 175.510 -0.100 0.000 1.128 65 N CA -0.066 52.898 53.050 -0.144 0.000 0.867 65 N CB -0.132 38.331 38.487 -0.040 0.000 0.996 65 N HN 0.187 nan 8.380 nan 0.000 0.503 66 H N -0.064 119.075 119.070 0.115 0.000 2.680 66 H HA -0.125 4.431 4.556 0.000 0.000 0.328 66 H C -1.164 174.213 175.328 0.082 0.000 1.139 66 H CA 0.273 56.377 56.048 0.094 0.000 1.124 66 H CB -1.864 27.940 29.762 0.071 0.000 1.584 66 H HN 0.198 nan 8.280 nan 0.000 0.410 67 L N -0.347 120.969 121.223 0.155 0.000 2.327 67 L HA 0.648 4.988 4.340 0.000 0.000 0.258 67 L C -0.108 176.846 176.870 0.139 0.000 1.024 67 L CA -1.449 53.474 54.840 0.140 0.000 0.825 67 L CB 2.046 44.187 42.059 0.135 0.000 1.386 67 L HN 0.041 nan 8.230 nan 0.000 0.417 68 V N 1.331 121.301 119.914 0.093 0.000 2.406 68 V HA 0.276 4.396 4.120 0.000 0.000 0.272 68 V C -2.085 174.009 176.094 -0.000 0.000 1.043 68 V CA -1.583 60.735 62.300 0.031 0.000 0.915 68 V CB 0.706 32.535 31.823 0.009 0.000 0.988 68 V HN 0.584 nan 8.190 nan 0.000 0.466 69 P HA 0.114 nan 4.420 nan 0.000 0.260 69 P C -0.334 176.836 177.300 -0.217 0.000 1.172 69 P CA 0.364 63.149 63.100 -0.525 0.000 0.760 69 P CB 0.212 31.395 31.700 -0.862 0.000 0.773 70 R N 3.150 123.610 120.500 -0.067 0.000 2.415 70 R HA 0.279 4.619 4.340 0.000 0.000 0.292 70 R C -0.933 175.371 176.300 0.007 0.000 1.295 70 R CA -0.907 55.184 56.100 -0.015 0.000 1.137 70 R CB 0.448 30.768 30.300 0.033 0.000 1.135 70 R HN 0.317 nan 8.270 nan 0.000 0.560 71 L N 3.863 125.066 121.223 -0.034 0.000 2.515 71 L HA 0.175 4.515 4.340 0.000 0.000 0.281 71 L C -0.489 176.384 176.870 0.005 0.000 1.131 71 L CA 0.337 55.173 54.840 -0.007 0.000 0.905 71 L CB 1.047 43.086 42.059 -0.034 0.000 1.246 71 L HN 0.235 nan 8.230 nan 0.000 0.463 72 V N 4.869 124.796 119.914 0.021 0.000 2.443 72 V HA 0.295 4.415 4.120 0.000 0.000 0.293 72 V C -0.194 175.911 176.094 0.019 0.000 1.021 72 V CA -0.923 61.385 62.300 0.013 0.000 0.848 72 V CB 1.932 33.758 31.823 0.006 0.000 0.998 72 V HN 0.446 nan 8.190 nan 0.000 0.424 73 L N 5.669 126.908 121.223 0.028 0.000 2.456 73 L HA 0.319 4.659 4.340 0.000 0.000 0.277 73 L C 0.868 177.726 176.870 -0.021 0.000 1.124 73 L CA 0.476 55.352 54.840 0.061 0.000 0.880 73 L CB 0.691 42.802 42.059 0.087 0.000 1.192 73 L HN 0.616 nan 8.230 nan 0.000 0.463 74 Q N 5.464 125.175 119.800 -0.149 0.000 3.034 74 Q HA -0.003 4.337 4.340 0.000 0.000 0.249 74 Q C 1.136 176.815 176.000 -0.535 0.000 1.282 74 Q CA 0.310 55.886 55.803 -0.378 0.000 0.918 74 Q CB -0.491 27.968 28.738 -0.465 0.000 1.772 74 Q HN 0.722 nan 8.270 nan 0.000 0.498 75 R N 0.583 120.982 120.500 -0.169 0.000 2.113 75 R HA -0.191 4.149 4.340 0.000 0.000 0.244 75 R C 1.449 177.777 176.300 0.048 0.000 1.142 75 R CA 1.330 57.422 56.100 -0.013 0.000 0.953 75 R CB 0.162 30.473 30.300 0.019 0.000 0.860 75 R HN 0.370 nan 8.270 nan 0.000 0.438 76 E N 0.547 120.753 120.200 0.010 0.000 2.106 76 E HA -0.116 4.234 4.350 0.000 0.000 0.192 76 E C 1.850 178.542 176.600 0.152 0.000 0.984 76 E CA 0.798 57.261 56.400 0.104 0.000 0.806 76 E CB -0.039 29.688 29.700 0.044 0.000 0.750 76 E HN 0.167 nan 8.360 nan 0.000 0.458 77 K N 0.505 120.907 120.400 0.003 0.000 2.026 77 K HA -0.106 4.214 4.320 0.000 0.000 0.208 77 K C 2.035 178.741 176.600 0.178 0.000 1.048 77 K CA 1.074 57.375 56.287 0.024 0.000 0.929 77 K CB -0.587 31.834 32.500 -0.132 0.000 0.713 77 K HN 0.274 nan 8.250 nan 0.000 0.439 78 H N -0.492 118.675 119.070 0.162 0.000 2.353 78 H HA -0.108 4.448 4.556 0.000 0.000 0.300 78 H C 1.958 177.436 175.328 0.250 0.000 1.090 78 H CA 1.067 57.231 56.048 0.194 0.000 1.327 78 H CB -0.702 29.145 29.762 0.141 0.000 1.383 78 H HN 0.157 nan 8.280 nan 0.000 0.508 79 F N 1.339 121.431 119.950 0.236 0.000 2.134 79 F HA -0.208 4.319 4.527 0.000 0.000 0.299 79 F C 2.858 178.764 175.800 0.176 0.000 1.097 79 F CA 1.736 59.835 58.000 0.165 0.000 1.264 79 F CB -0.387 38.675 39.000 0.104 0.000 1.001 79 F HN 0.264 nan 8.300 nan 0.000 0.479 80 H N -1.313 117.750 119.070 -0.011 0.000 2.389 80 H HA -0.238 4.318 4.556 0.000 0.000 0.299 80 H C 2.187 177.500 175.328 -0.024 0.000 1.081 80 H CA 1.961 57.961 56.048 -0.081 0.000 1.345 80 H CB -0.817 28.987 29.762 0.069 0.000 1.393 80 H HN 0.434 nan 8.280 nan 0.000 0.520 81 Y N 1.543 121.795 120.300 -0.081 0.000 2.128 81 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 81 Y C 2.534 178.436 175.900 0.004 0.000 1.154 81 Y CA 1.704 59.778 58.100 -0.043 0.000 1.149 81 Y CB -0.706 37.806 38.460 0.087 0.000 0.976 81 Y HN 0.135 nan 8.280 nan 0.000 0.505 82 L N 0.296 121.467 121.223 -0.086 0.000 1.976 82 L HA -0.241 4.099 4.340 0.000 0.000 0.209 82 L C 2.518 179.153 176.870 -0.392 0.000 1.071 82 L CA 2.133 56.844 54.840 -0.215 0.000 0.746 82 L CB -0.800 41.199 42.059 -0.100 0.000 0.890 82 L HN 0.184 nan 8.230 nan 0.000 0.432 83 K N 0.294 120.368 120.400 -0.544 0.000 2.281 83 K HA -0.225 4.095 4.320 0.000 0.000 0.203 83 K C 1.999 178.363 176.600 -0.393 0.000 1.046 83 K CA 1.462 57.438 56.287 -0.518 0.000 0.938 83 K CB -0.310 31.737 32.500 -0.755 0.000 0.737 83 K HN 0.072 nan 8.250 nan 0.000 0.458 84 R N 0.264 120.512 120.500 -0.421 0.000 2.066 84 R HA 0.111 4.451 4.340 0.000 0.000 0.224 84 R C 2.475 178.589 176.300 -0.310 0.000 1.122 84 R CA 1.459 57.349 56.100 -0.350 0.000 0.974 84 R CB -0.837 29.200 30.300 -0.439 0.000 0.871 84 R HN 0.410 nan 8.270 nan 0.000 0.435 85 G N 0.660 109.238 108.800 -0.370 0.000 2.448 85 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 85 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 85 G C 1.182 175.715 174.900 -0.612 0.000 1.127 85 G CA 0.541 45.321 45.100 -0.533 0.000 0.766 85 G HN 0.292 nan 8.290 nan 0.000 0.552 86 L N -0.171 120.749 121.223 -0.505 0.000 2.362 86 L HA 0.175 4.515 4.340 0.000 0.000 0.219 86 L C 2.413 179.089 176.870 -0.323 0.000 1.134 86 L CA 1.213 55.811 54.840 -0.402 0.000 0.807 86 L CB -0.086 41.784 42.059 -0.315 0.000 0.927 86 L HN 0.005 nan 8.230 nan 0.000 0.447 87 R N -0.431 119.897 120.500 -0.286 0.000 2.164 87 R HA 0.292 4.632 4.340 0.000 0.000 0.198 87 R C 0.222 176.391 176.300 -0.218 0.000 1.028 87 R CA 0.579 56.543 56.100 -0.227 0.000 1.083 87 R CB -0.139 30.059 30.300 -0.169 0.000 1.026 87 R HN 0.633 nan 8.270 nan 0.000 0.514 88 Q N -0.404 119.268 119.800 -0.213 0.000 2.522 88 Q HA 0.647 4.987 4.340 0.000 0.000 0.285 88 Q C -1.464 174.441 176.000 -0.158 0.000 0.982 88 Q CA -0.778 54.926 55.803 -0.166 0.000 0.805 88 Q CB 1.897 30.573 28.738 -0.103 0.000 1.457 88 Q HN -0.053 nan 8.270 nan 0.000 0.394 89 L N 0.787 121.947 121.223 -0.105 0.000 2.424 89 L HA 0.617 4.957 4.340 0.000 0.000 0.258 89 L C 0.097 177.017 176.870 0.084 0.000 0.995 89 L CA -0.901 53.913 54.840 -0.043 0.000 0.821 89 L CB 2.493 44.427 42.059 -0.208 0.000 1.383 89 L HN 0.980 nan 8.230 nan 0.000 0.410 90 T N -3.549 111.115 114.554 0.183 0.000 2.726 90 T HA 0.063 4.413 4.350 0.000 0.000 0.294 90 T C 0.759 175.579 174.700 0.201 0.000 1.013 90 T CA 0.022 62.223 62.100 0.168 0.000 0.996 90 T CB 0.543 69.510 68.868 0.166 0.000 1.016 90 T HN 0.760 nan 8.240 nan 0.000 0.529 91 D N -0.336 120.143 120.400 0.131 0.000 2.392 91 D HA 0.034 4.674 4.640 0.000 0.000 0.228 91 D C 1.914 178.273 176.300 0.098 0.000 1.003 91 D CA 0.817 54.884 54.000 0.111 0.000 0.917 91 D CB -0.767 40.075 40.800 0.070 0.000 0.890 91 D HN 0.671 nan 8.370 nan 0.000 0.532 92 A N -0.238 122.642 122.820 0.099 0.000 2.070 92 A HA -0.141 4.179 4.320 0.000 0.000 0.220 92 A C 1.364 178.872 177.584 -0.127 0.000 1.159 92 A CA 0.621 52.648 52.037 -0.016 0.000 0.656 92 A CB -0.959 18.018 19.000 -0.038 0.000 0.800 92 A HN 0.332 nan 8.150 nan 0.000 0.453 93 Y N 0.377 120.735 120.300 0.095 0.000 2.471 93 Y HA 0.074 4.624 4.550 0.000 0.000 0.286 93 Y C 1.876 177.834 175.900 0.096 0.000 1.188 93 Y CA 0.381 58.553 58.100 0.120 0.000 1.286 93 Y CB -0.073 38.476 38.460 0.147 0.000 1.072 93 Y HN 0.468 nan 8.280 nan 0.000 0.517 94 E N -0.571 119.712 120.200 0.139 0.000 2.204 94 E HA -0.230 4.120 4.350 0.000 0.000 0.195 94 E C 2.026 178.680 176.600 0.090 0.000 0.990 94 E CA 1.395 57.859 56.400 0.107 0.000 0.821 94 E CB -0.279 29.462 29.700 0.068 0.000 0.750 94 E HN 0.643 nan 8.360 nan 0.000 0.477 95 C N -0.574 118.765 119.300 0.065 0.000 2.491 95 C HA 0.113 4.573 4.460 0.000 0.000 0.277 95 C C 1.741 176.791 174.990 0.099 0.000 1.455 95 C CA -0.175 58.876 59.018 0.054 0.000 1.758 95 C CB -0.977 26.769 27.740 0.011 0.000 1.745 95 C HN 0.223 nan 8.230 nan 0.000 0.558 96 L N 0.694 122.019 121.223 0.169 0.000 3.014 96 L HA 0.235 4.575 4.340 0.000 0.000 0.263 96 L C 1.589 178.582 176.870 0.204 0.000 1.207 96 L CA 0.188 55.171 54.840 0.238 0.000 1.017 96 L CB -0.183 42.128 42.059 0.421 0.000 1.360 96 L HN 0.144 nan 8.230 nan 0.000 0.560 97 D N 1.073 121.563 120.400 0.149 0.000 2.310 97 D HA -0.110 4.530 4.640 0.000 0.000 0.212 97 D C 1.743 178.104 176.300 0.101 0.000 0.965 97 D CA 1.093 55.165 54.000 0.120 0.000 0.879 97 D CB 0.505 41.358 40.800 0.088 0.000 0.921 97 D HN 0.281 nan 8.370 nan 0.000 0.510 98 A N -0.968 121.906 122.820 0.090 0.000 2.465 98 A HA 0.342 4.662 4.320 0.000 0.000 0.255 98 A C 0.972 178.610 177.584 0.090 0.000 1.274 98 A CA -0.212 51.860 52.037 0.059 0.000 0.920 98 A CB 0.460 19.471 19.000 0.017 0.000 1.033 98 A HN 0.055 nan 8.150 nan 0.000 0.516 99 S N -0.606 115.186 115.700 0.154 0.000 2.902 99 S HA 0.179 4.649 4.470 0.000 0.000 0.250 99 S C 1.141 175.856 174.600 0.191 0.000 1.046 99 S CA -0.514 57.836 58.200 0.250 0.000 1.069 99 S CB 0.086 63.467 63.200 0.302 0.000 0.967 99 S HN 0.570 nan 8.310 nan 0.000 0.530 100 R N 1.917 122.510 120.500 0.155 0.000 2.096 100 R HA -0.054 4.286 4.340 0.000 0.000 0.235 100 R C -1.097 175.278 176.300 0.124 0.000 1.127 100 R CA 1.358 57.563 56.100 0.176 0.000 0.968 100 R CB -1.351 29.152 30.300 0.338 0.000 0.861 100 R HN 0.282 nan 8.270 nan 0.000 0.440 101 P HA -0.150 nan 4.420 nan 0.000 0.222 101 P C 0.339 177.485 177.300 -0.256 0.000 1.147 101 P CA 1.025 64.036 63.100 -0.148 0.000 0.790 101 P CB -0.047 31.461 31.700 -0.321 0.000 0.780 102 W N -0.823 120.277 121.300 -0.333 0.000 2.409 102 W HA -0.042 4.618 4.660 0.000 0.000 0.299 102 W C 2.067 177.956 176.519 -1.050 0.000 1.203 102 W CA 0.335 57.220 57.345 -0.768 0.000 1.298 102 W CB -0.782 28.060 29.460 -1.029 0.000 1.127 102 W HN -0.146 nan 8.180 nan 0.000 0.528 103 L N -0.884 120.122 121.223 -0.362 0.000 2.083 103 L HA -0.285 4.055 4.340 0.000 0.000 0.209 103 L C 2.350 179.130 176.870 -0.150 0.000 1.083 103 L CA 1.075 55.831 54.840 -0.139 0.000 0.752 103 L CB -0.944 41.068 42.059 -0.080 0.000 0.899 103 L HN 0.092 nan 8.230 nan 0.000 0.433 104 C N -1.392 117.827 119.300 -0.135 0.000 2.432 104 C HA -0.228 4.232 4.460 0.000 0.000 0.277 104 C C 2.731 177.676 174.990 -0.074 0.000 1.249 104 C CA 0.627 59.579 59.018 -0.109 0.000 1.725 104 C CB -0.831 26.880 27.740 -0.048 0.000 2.028 104 C HN 0.566 nan 8.230 nan 0.000 0.477 105 Y N 0.757 120.952 120.300 -0.176 0.000 2.114 105 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 105 Y C 2.312 178.272 175.900 0.100 0.000 1.143 105 Y CA 1.501 59.538 58.100 -0.105 0.000 1.135 105 Y CB -0.719 37.625 38.460 -0.194 0.000 0.980 105 Y HN 0.380 nan 8.280 nan 0.000 0.499 106 W N 0.538 121.723 121.300 -0.191 0.000 2.335 106 W HA -0.215 4.445 4.660 0.000 0.000 0.311 106 W C 2.485 178.853 176.519 -0.252 0.000 1.213 106 W CA 1.444 58.627 57.345 -0.270 0.000 1.274 106 W CB -1.306 28.200 29.460 0.076 0.000 1.148 106 W HN 0.201 nan 8.180 nan 0.000 0.498 107 I N -0.277 120.297 120.570 0.007 0.000 2.193 107 I HA -0.293 3.877 4.170 0.000 0.000 0.240 107 I C 2.480 178.526 176.117 -0.119 0.000 1.084 107 I CA 1.124 62.351 61.300 -0.122 0.000 1.365 107 I CB -0.921 36.892 38.000 -0.313 0.000 1.064 107 I HN -0.198 nan 8.210 nan 0.000 0.410 108 L N -0.022 121.132 121.223 -0.115 0.000 2.127 108 L HA -0.271 4.069 4.340 0.000 0.000 0.211 108 L C 2.702 179.536 176.870 -0.060 0.000 1.089 108 L CA 1.400 56.194 54.840 -0.076 0.000 0.757 108 L CB -0.774 41.254 42.059 -0.052 0.000 0.899 108 L HN 0.376 nan 8.230 nan 0.000 0.434 109 H N -0.793 118.132 119.070 -0.241 0.000 2.436 109 H HA -0.055 4.501 4.556 0.000 0.000 0.294 109 H C 2.375 177.592 175.328 -0.185 0.000 1.048 109 H CA 1.432 57.324 56.048 -0.260 0.000 1.353 109 H CB 0.204 29.632 29.762 -0.556 0.000 1.414 109 H HN 0.083 nan 8.280 nan 0.000 0.536 110 S N -0.079 115.456 115.700 -0.275 0.000 2.368 110 S HA -0.073 4.397 4.470 0.000 0.000 0.224 110 S C 2.271 176.791 174.600 -0.133 0.000 1.029 110 S CA 1.081 59.138 58.200 -0.240 0.000 0.988 110 S CB -0.239 62.900 63.200 -0.101 0.000 0.838 110 S HN 0.361 nan 8.310 nan 0.000 0.462 111 L N 1.390 122.577 121.223 -0.061 0.000 2.012 111 L HA -0.187 4.153 4.340 0.000 0.000 0.210 111 L C 2.722 179.590 176.870 -0.005 0.000 1.073 111 L CA 1.726 56.587 54.840 0.034 0.000 0.748 111 L CB -0.632 41.458 42.059 0.051 0.000 0.891 111 L HN 0.443 nan 8.230 nan 0.000 0.431 112 E N 0.769 120.931 120.200 -0.063 0.000 2.085 112 E HA -0.251 4.099 4.350 0.000 0.000 0.194 112 E C 2.293 178.845 176.600 -0.080 0.000 0.994 112 E CA 1.324 57.691 56.400 -0.054 0.000 0.801 112 E CB -0.111 29.573 29.700 -0.026 0.000 0.743 112 E HN 0.487 nan 8.360 nan 0.000 0.453 113 L N 0.449 121.562 121.223 -0.184 0.000 2.156 113 L HA -0.093 4.247 4.340 0.000 0.000 0.208 113 L C 2.316 179.164 176.870 -0.035 0.000 1.095 113 L CA 0.560 55.320 54.840 -0.133 0.000 0.770 113 L CB -0.101 41.812 42.059 -0.243 0.000 0.914 113 L HN 0.235 nan 8.230 nan 0.000 0.439 114 L N -0.478 120.734 121.223 -0.019 0.000 2.627 114 L HA -0.052 4.288 4.340 0.000 0.000 0.233 114 L C 0.608 177.488 176.870 0.017 0.000 1.144 114 L CA 0.118 54.978 54.840 0.033 0.000 0.892 114 L CB -0.325 41.793 42.059 0.098 0.000 1.039 114 L HN 0.298 nan 8.230 nan 0.000 0.442 115 D N 0.458 120.861 120.400 0.005 0.000 3.076 115 D HA -0.170 4.470 4.640 0.000 0.000 0.218 115 D C 0.120 176.410 176.300 -0.017 0.000 1.156 115 D CA 0.748 54.745 54.000 -0.004 0.000 0.921 115 D CB -0.293 40.504 40.800 -0.006 0.000 1.113 115 D HN 0.263 nan 8.370 nan 0.000 0.418 116 E N 1.255 121.458 120.200 0.005 0.000 2.152 116 E HA 0.308 4.658 4.350 0.000 0.000 0.285 116 E C -1.880 174.744 176.600 0.040 0.000 1.043 116 E CA -1.396 55.011 56.400 0.011 0.000 0.839 116 E CB 0.876 30.668 29.700 0.153 0.000 1.069 116 E HN 0.356 nan 8.360 nan 0.000 0.399 117 P HA 0.246 nan 4.420 nan 0.000 0.277 117 P C -0.077 177.241 177.300 0.031 0.000 1.240 117 P CA -0.327 62.781 63.100 0.014 0.000 0.798 117 P CB 0.963 32.660 31.700 -0.005 0.000 0.979 118 I N 3.279 123.855 120.570 0.010 0.000 2.312 118 I HA 0.229 4.399 4.170 0.000 0.000 0.291 118 I C -1.958 174.154 176.117 -0.008 0.000 1.031 118 I CA -2.295 59.006 61.300 0.001 0.000 1.293 118 I CB 0.282 38.269 38.000 -0.022 0.000 1.403 118 I HN 0.117 nan 8.210 nan 0.000 0.484 119 P HA 0.048 nan 4.420 nan 0.000 0.265 119 P C 0.358 177.646 177.300 -0.020 0.000 1.193 119 P CA -0.145 62.951 63.100 -0.007 0.000 0.765 119 P CB 0.544 32.244 31.700 0.000 0.000 0.823 120 Q N 1.507 121.293 119.800 -0.022 0.000 2.197 120 Q HA -0.217 4.123 4.340 0.000 0.000 0.207 120 Q C 1.639 177.621 176.000 -0.029 0.000 0.984 120 Q CA 1.170 56.955 55.803 -0.030 0.000 0.869 120 Q CB -0.459 28.263 28.738 -0.027 0.000 0.906 120 Q HN 0.460 nan 8.270 nan 0.000 0.426 121 I N -0.188 120.368 120.570 -0.023 0.000 2.286 121 I HA -0.191 3.979 4.170 0.000 0.000 0.245 121 I C 1.899 177.998 176.117 -0.030 0.000 1.104 121 I CA 0.979 62.265 61.300 -0.023 0.000 1.397 121 I CB -0.063 37.926 38.000 -0.019 0.000 1.072 121 I HN -0.078 nan 8.210 nan 0.000 0.417 122 V N 1.407 121.301 119.914 -0.033 0.000 2.307 122 V HA -0.233 3.887 4.120 0.000 0.000 0.245 122 V C 2.808 178.874 176.094 -0.046 0.000 1.045 122 V CA 1.684 63.957 62.300 -0.045 0.000 1.024 122 V CB -1.876 29.918 31.823 -0.048 0.000 0.651 122 V HN 0.524 nan 8.190 nan 0.000 0.449 123 A N -0.125 122.668 122.820 -0.045 0.000 1.903 123 A HA -0.348 3.972 4.320 0.000 0.000 0.219 123 A C 2.486 180.044 177.584 -0.045 0.000 1.191 123 A CA 2.977 54.983 52.037 -0.052 0.000 0.638 123 A CB -1.248 17.715 19.000 -0.061 0.000 0.823 123 A HN 0.485 nan 8.150 nan 0.000 0.451 124 T N -0.868 113.663 114.554 -0.038 0.000 2.833 124 T HA -0.137 4.213 4.350 0.000 0.000 0.269 124 T C 1.507 176.201 174.700 -0.010 0.000 1.054 124 T CA 1.755 63.839 62.100 -0.026 0.000 1.135 124 T CB -0.608 68.246 68.868 -0.023 0.000 0.869 124 T HN 0.503 nan 8.240 nan 0.000 0.466 125 D N 0.612 121.003 120.400 -0.014 0.000 2.117 125 D HA -0.055 4.585 4.640 0.000 0.000 0.197 125 D C 2.239 178.556 176.300 0.029 0.000 0.987 125 D CA 0.921 54.919 54.000 -0.003 0.000 0.829 125 D CB -0.404 40.375 40.800 -0.035 0.000 0.961 125 D HN 0.340 nan 8.370 nan 0.000 0.460 126 V N 0.959 120.879 119.914 0.010 0.000 2.358 126 V HA -0.238 3.882 4.120 0.000 0.000 0.246 126 V C 2.761 178.900 176.094 0.076 0.000 1.047 126 V CA 1.157 63.486 62.300 0.048 0.000 1.035 126 V CB -0.598 31.218 31.823 -0.011 0.000 0.658 126 V HN 0.268 nan 8.190 nan 0.000 0.452 127 C N -0.294 119.020 119.300 0.024 0.000 2.429 127 C HA -0.190 4.270 4.460 0.000 0.000 0.277 127 C C 2.869 177.887 174.990 0.046 0.000 1.262 127 C CA 1.028 60.056 59.018 0.017 0.000 1.733 127 C CB -1.096 26.637 27.740 -0.012 0.000 2.010 127 C HN 0.608 nan 8.230 nan 0.000 0.483 128 Q N -0.728 119.107 119.800 0.058 0.000 2.119 128 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 128 Q C 2.015 178.077 176.000 0.104 0.000 0.972 128 Q CA 1.423 57.265 55.803 0.065 0.000 0.847 128 Q CB -0.320 28.451 28.738 0.057 0.000 0.903 128 Q HN 0.747 nan 8.270 nan 0.000 0.433 129 F N 1.396 121.336 119.950 -0.015 0.000 2.084 129 F HA -0.133 4.394 4.527 0.000 0.000 0.296 129 F C 1.729 177.537 175.800 0.014 0.000 1.111 129 F CA 1.219 59.210 58.000 -0.014 0.000 1.224 129 F CB -0.305 38.670 39.000 -0.040 0.000 0.991 129 F HN -0.065 nan 8.300 nan 0.000 0.471 130 L N 0.132 121.281 121.223 -0.124 0.000 2.187 130 L HA -0.210 4.130 4.340 0.000 0.000 0.213 130 L C 2.294 179.188 176.870 0.040 0.000 1.100 130 L CA 1.494 56.248 54.840 -0.142 0.000 0.765 130 L CB -0.844 41.167 42.059 -0.079 0.000 0.904 130 L HN 0.247 nan 8.230 nan 0.000 0.437 131 E N 0.258 120.468 120.200 0.016 0.000 2.110 131 E HA -0.201 4.149 4.350 0.000 0.000 0.193 131 E C 2.313 178.868 176.600 -0.075 0.000 0.988 131 E CA 0.997 57.396 56.400 -0.001 0.000 0.804 131 E CB -0.083 29.620 29.700 0.004 0.000 0.745 131 E HN 0.514 nan 8.360 nan 0.000 0.458 132 L N 0.045 121.197 121.223 -0.117 0.000 2.156 132 L HA -0.131 4.209 4.340 0.000 0.000 0.208 132 L C 2.354 179.115 176.870 -0.183 0.000 1.095 132 L CA 0.465 55.225 54.840 -0.132 0.000 0.770 132 L CB -0.131 41.868 42.059 -0.100 0.000 0.914 132 L HN 0.280 nan 8.230 nan 0.000 0.439 133 C N -1.011 118.132 119.300 -0.261 0.000 2.464 133 C HA -0.075 4.385 4.460 0.000 0.000 0.278 133 C C 1.584 176.508 174.990 -0.109 0.000 1.375 133 C CA -0.411 58.493 59.018 -0.189 0.000 1.761 133 C CB -0.796 26.799 27.740 -0.241 0.000 1.944 133 C HN 0.417 nan 8.230 nan 0.000 0.509 134 Q N 1.687 121.368 119.800 -0.199 0.000 2.300 134 Q HA 0.117 4.457 4.340 0.000 0.000 0.280 134 Q C 0.178 175.944 176.000 -0.390 0.000 1.033 134 Q CA 0.236 55.673 55.803 -0.610 0.000 0.903 134 Q CB 0.540 28.772 28.738 -0.844 0.000 1.195 134 Q HN 0.460 nan 8.270 nan 0.000 0.386 135 S N 4.075 119.526 115.700 -0.415 0.000 2.584 135 S HA 0.305 4.775 4.470 0.000 0.000 0.273 135 S C -1.631 172.820 174.600 -0.248 0.000 1.311 135 S CA -1.563 56.472 58.200 -0.275 0.000 1.034 135 S CB 0.822 63.852 63.200 -0.283 0.000 0.939 135 S HN 0.664 nan 8.310 nan 0.000 0.513 136 P HA 0.027 nan 4.420 nan 0.000 0.230 136 P C -0.247 176.982 177.300 -0.118 0.000 1.158 136 P CA 0.778 63.804 63.100 -0.125 0.000 0.769 136 P CB 0.060 31.708 31.700 -0.086 0.000 0.807 137 D N 0.000 120.312 120.400 -0.147 0.000 2.525 137 D HA 0.309 4.949 4.640 0.000 0.000 0.229 137 D C 1.013 177.226 176.300 -0.146 0.000 1.202 137 D CA 0.225 54.156 54.000 -0.115 0.000 0.828 137 D CB 0.355 41.098 40.800 -0.094 0.000 1.008 137 D HN 0.115 nan 8.370 nan 0.000 0.493 138 G N 0.198 108.871 108.800 -0.212 0.000 2.716 138 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 138 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 138 G C 0.338 174.910 174.900 -0.546 0.000 1.337 138 G CA -0.360 44.599 45.100 -0.236 0.000 0.829 138 G HN 0.779 nan 8.290 nan 0.000 0.599 139 G N -0.785 107.764 108.800 -0.419 0.000 2.814 139 G HA2 0.320 4.280 3.960 0.000 0.000 0.677 139 G HA3 0.320 4.280 3.960 0.000 0.000 0.677 139 G C -0.380 174.227 174.900 -0.489 0.000 1.429 139 G CA 0.188 45.053 45.100 -0.392 0.000 0.868 139 G HN 1.765 nan 8.290 nan 0.000 0.553 140 F N 0.342 120.178 119.950 -0.191 0.000 2.538 140 F HA 0.725 5.252 4.527 0.000 0.000 0.325 140 F C 1.150 176.882 175.800 -0.112 0.000 1.066 140 F CA 0.233 58.136 58.000 -0.163 0.000 0.946 140 F CB 2.060 40.959 39.000 -0.168 0.000 1.199 140 F HN 0.797 nan 8.300 nan 0.000 0.473 141 G N -0.256 108.585 108.800 0.067 0.000 2.511 141 G HA2 0.443 4.403 3.960 0.000 0.000 0.316 141 G HA3 0.443 4.403 3.960 0.000 0.000 0.316 141 G C 0.731 175.639 174.900 0.015 0.000 1.210 141 G CA -0.474 44.653 45.100 0.045 0.000 0.969 141 G HN 0.908 nan 8.290 nan 0.000 0.492 142 G N -1.675 107.127 108.800 0.003 0.000 2.848 142 G HA2 0.463 4.423 3.960 0.000 0.000 0.208 142 G HA3 0.463 4.423 3.960 0.000 0.000 0.208 142 G C 0.637 175.550 174.900 0.023 0.000 1.152 142 G CA 0.842 45.946 45.100 0.007 0.000 0.789 142 G HN 1.203 nan 8.290 nan 0.000 0.531 143 G N -1.258 107.532 108.800 -0.017 0.000 2.451 143 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 143 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 143 G C -3.445 171.415 174.900 -0.066 0.000 1.427 143 G CA -0.991 44.108 45.100 -0.001 0.000 0.792 143 G HN -0.128 nan 8.290 nan 0.000 0.498 144 P HA 0.307 nan 4.420 nan 0.000 0.261 144 P C 0.981 178.265 177.300 -0.026 0.000 1.203 144 P CA 2.035 65.103 63.100 -0.053 0.000 0.767 144 P CB 0.781 32.492 31.700 0.018 0.000 0.785 145 G N 2.228 111.007 108.800 -0.035 0.000 2.175 145 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 145 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 145 G C 0.103 174.993 174.900 -0.016 0.000 0.982 145 G CA -0.416 44.676 45.100 -0.014 0.000 0.641 145 G HN 0.530 nan 8.290 nan 0.000 0.527 146 Q N -0.245 119.537 119.800 -0.031 0.000 2.299 146 Q HA 0.514 4.854 4.340 0.000 0.000 0.246 146 Q C 0.134 176.182 176.000 0.079 0.000 0.935 146 Q CA -0.628 55.140 55.803 -0.059 0.000 0.887 146 Q CB 0.852 29.558 28.738 -0.053 0.000 1.223 146 Q HN 0.514 nan 8.270 nan 0.000 0.439 147 Y N 2.070 122.368 120.300 -0.003 0.000 2.550 147 Y HA 0.029 4.579 4.550 0.000 0.000 0.343 147 Y C -1.544 174.363 175.900 0.010 0.000 1.245 147 Y CA -1.887 56.215 58.100 0.005 0.000 1.462 147 Y CB -0.019 38.471 38.460 0.051 0.000 1.340 147 Y HN 0.427 nan 8.280 nan 0.000 0.604 148 P HA 0.007 nan 4.420 nan 0.000 0.272 148 P C -1.006 176.467 177.300 0.287 0.000 1.223 148 P CA 0.486 63.598 63.100 0.020 0.000 0.784 148 P CB 1.276 32.710 31.700 -0.444 0.000 0.923 149 H N 1.443 120.638 119.070 0.208 0.000 3.046 149 H HA 0.195 4.751 4.556 0.000 0.000 0.363 149 H C 0.470 175.986 175.328 0.313 0.000 1.203 149 H CA -0.585 55.645 56.048 0.304 0.000 1.169 149 H CB 1.468 31.317 29.762 0.145 0.000 1.851 149 H HN 0.204 nan 8.280 nan 0.000 0.546 150 L N 2.362 123.815 121.223 0.384 0.000 2.141 150 L HA -0.107 4.233 4.340 0.000 0.000 0.209 150 L C 2.482 179.571 176.870 0.365 0.000 1.094 150 L CA 1.451 56.489 54.840 0.330 0.000 0.763 150 L CB -0.445 41.696 42.059 0.137 0.000 0.908 150 L HN 0.698 nan 8.230 nan 0.000 0.437 151 A N 0.984 124.163 122.820 0.598 0.000 1.845 151 A HA -0.110 4.210 4.320 0.000 0.000 0.215 151 A C -0.151 177.445 177.584 0.019 0.000 1.195 151 A CA 1.615 53.931 52.037 0.464 0.000 0.616 151 A CB -1.874 17.545 19.000 0.698 0.000 0.832 151 A HN 0.282 nan 8.150 nan 0.000 0.443 152 P HA -0.088 nan 4.420 nan 0.000 0.222 152 P C 1.240 178.370 177.300 -0.283 0.000 1.147 152 P CA 1.577 64.477 63.100 -0.334 0.000 0.790 152 P CB -0.353 31.277 31.700 -0.117 0.000 0.780 153 T N -0.677 113.868 114.554 -0.015 0.000 2.746 153 T HA -0.190 4.160 4.350 0.000 0.000 0.267 153 T C 1.712 176.313 174.700 -0.166 0.000 1.039 153 T CA 1.282 63.415 62.100 0.055 0.000 1.142 153 T CB -1.089 67.939 68.868 0.265 0.000 0.866 153 T HN 0.115 nan 8.240 nan 0.000 0.444 154 Y N 2.133 122.272 120.300 -0.269 0.000 2.145 154 Y HA -0.043 4.507 4.550 0.000 0.000 0.286 154 Y C 2.489 178.043 175.900 -0.576 0.000 1.145 154 Y CA 1.081 58.970 58.100 -0.352 0.000 1.148 154 Y CB -0.713 37.593 38.460 -0.256 0.000 0.981 154 Y HN 0.161 nan 8.280 nan 0.000 0.507 155 A N 0.984 123.285 122.820 -0.865 0.000 1.877 155 A HA -0.132 4.188 4.320 0.000 0.000 0.216 155 A C 2.458 179.582 177.584 -0.766 0.000 1.186 155 A CA 2.134 53.518 52.037 -1.089 0.000 0.620 155 A CB -1.633 16.481 19.000 -1.477 0.000 0.822 155 A HN 0.678 nan 8.150 nan 0.000 0.443 156 A N -0.612 121.748 122.820 -0.766 0.000 1.883 156 A HA -0.050 4.270 4.320 0.000 0.000 0.217 156 A C 2.245 179.378 177.584 -0.752 0.000 1.186 156 A CA 1.961 53.476 52.037 -0.869 0.000 0.624 156 A CB -1.052 16.986 19.000 -1.604 0.000 0.822 156 A HN 0.438 nan 8.150 nan 0.000 0.444 157 V N 0.651 120.145 119.914 -0.701 0.000 2.407 157 V HA -0.232 3.888 4.120 0.000 0.000 0.248 157 V C 2.337 178.199 176.094 -0.387 0.000 1.055 157 V CA 2.203 64.236 62.300 -0.445 0.000 1.049 157 V CB -1.011 30.613 31.823 -0.333 0.000 0.662 157 V HN 0.553 nan 8.190 nan 0.000 0.455 158 N N 0.240 118.610 118.700 -0.550 0.000 2.188 158 N HA -0.068 4.672 4.740 0.000 0.000 0.184 158 N C 1.842 177.238 175.510 -0.189 0.000 1.018 158 N CA 1.507 54.279 53.050 -0.464 0.000 0.858 158 N CB -0.435 37.514 38.487 -0.897 0.000 0.989 158 N HN 0.461 nan 8.380 nan 0.000 0.426 159 A N 0.916 123.625 122.820 -0.186 0.000 1.858 159 A HA -0.075 4.245 4.320 0.000 0.000 0.216 159 A C 2.274 179.799 177.584 -0.098 0.000 1.190 159 A CA 1.011 53.006 52.037 -0.070 0.000 0.617 159 A CB -0.909 18.021 19.000 -0.116 0.000 0.827 159 A HN 0.268 nan 8.150 nan 0.000 0.443 160 L N -0.723 120.410 121.223 -0.150 0.000 2.129 160 L HA -0.277 4.063 4.340 0.000 0.000 0.212 160 L C 2.569 179.387 176.870 -0.087 0.000 1.087 160 L CA 1.245 56.016 54.840 -0.115 0.000 0.757 160 L CB -0.644 41.366 42.059 -0.082 0.000 0.896 160 L HN 0.517 nan 8.230 nan 0.000 0.434 161 C N -0.580 118.704 119.300 -0.026 0.000 2.464 161 C HA -0.010 4.450 4.460 0.000 0.000 0.278 161 C C 2.661 177.659 174.990 0.012 0.000 1.375 161 C CA -0.030 59.029 59.018 0.067 0.000 1.761 161 C CB -0.462 27.310 27.740 0.054 0.000 1.944 161 C HN 0.431 nan 8.230 nan 0.000 0.509 162 I N 0.778 121.344 120.570 -0.006 0.000 2.315 162 I HA -0.165 4.005 4.170 0.000 0.000 0.248 162 I C 2.235 178.333 176.117 -0.031 0.000 1.117 162 I CA 1.652 62.963 61.300 0.018 0.000 1.404 162 I CB -0.276 37.757 38.000 0.055 0.000 1.071 162 I HN 0.297 nan 8.210 nan 0.000 0.419 163 I N 0.542 121.062 120.570 -0.083 0.000 2.353 163 I HA -0.138 4.032 4.170 0.000 0.000 0.248 163 I C 1.916 177.910 176.117 -0.206 0.000 1.119 163 I CA 1.103 62.326 61.300 -0.127 0.000 1.417 163 I CB -0.747 37.168 38.000 -0.142 0.000 1.078 163 I HN 0.430 nan 8.210 nan 0.000 0.421 164 G N 1.868 110.476 108.800 -0.321 0.000 2.244 164 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 164 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 164 G C 0.528 174.980 174.900 -0.745 0.000 1.002 164 G CA 0.796 45.579 45.100 -0.529 0.000 0.740 164 G HN 0.522 nan 8.290 nan 0.000 0.516 165 T N -3.373 110.789 114.554 -0.654 0.000 2.824 165 T HA 0.587 4.937 4.350 0.000 0.000 0.277 165 T C 1.272 175.620 174.700 -0.586 0.000 0.975 165 T CA 0.259 62.089 62.100 -0.451 0.000 0.966 165 T CB 1.302 70.016 68.868 -0.256 0.000 1.054 165 T HN 0.017 nan 8.240 nan 0.000 0.533 166 E N 0.055 120.102 120.200 -0.256 0.000 2.208 166 E HA -0.094 4.256 4.350 0.000 0.000 0.193 166 E C 1.865 178.400 176.600 -0.109 0.000 0.988 166 E CA 0.866 57.190 56.400 -0.127 0.000 0.828 166 E CB -0.206 29.483 29.700 -0.020 0.000 0.763 166 E HN 0.921 nan 8.360 nan 0.000 0.478 167 E N 1.030 121.155 120.200 -0.126 0.000 2.047 167 E HA -0.141 4.209 4.350 0.000 0.000 0.191 167 E C 2.006 178.556 176.600 -0.083 0.000 0.987 167 E CA 0.978 57.333 56.400 -0.076 0.000 0.799 167 E CB 0.027 29.685 29.700 -0.070 0.000 0.752 167 E HN 0.139 nan 8.360 nan 0.000 0.449 168 A N 0.604 123.312 122.820 -0.186 0.000 1.851 168 A HA -0.196 4.124 4.320 0.000 0.000 0.216 168 A C 2.036 179.590 177.584 -0.050 0.000 1.195 168 A CA 1.641 53.572 52.037 -0.176 0.000 0.622 168 A CB -1.279 17.523 19.000 -0.331 0.000 0.831 168 A HN 0.509 nan 8.150 nan 0.000 0.444 169 Y N 0.231 120.493 120.300 -0.064 0.000 2.207 169 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 169 Y C 2.387 178.362 175.900 0.125 0.000 1.156 169 Y CA 0.929 59.025 58.100 -0.007 0.000 1.182 169 Y CB -0.263 37.820 38.460 -0.629 0.000 0.979 169 Y HN 0.315 nan 8.280 nan 0.000 0.521 170 N N -0.171 118.638 118.700 0.181 0.000 2.453 170 N HA -0.111 4.629 4.740 0.000 0.000 0.183 170 N C 1.775 177.374 175.510 0.148 0.000 1.041 170 N CA 0.692 53.840 53.050 0.163 0.000 0.900 170 N CB -0.345 38.198 38.487 0.093 0.000 0.961 170 N HN 0.176 nan 8.380 nan 0.000 0.443 171 V N 1.562 121.560 119.914 0.140 0.000 2.343 171 V HA -0.133 3.987 4.120 0.000 0.000 0.247 171 V C 1.118 177.309 176.094 0.161 0.000 1.051 171 V CA 0.854 63.232 62.300 0.130 0.000 1.036 171 V CB -0.328 31.579 31.823 0.140 0.000 0.654 171 V HN 0.213 nan 8.190 nan 0.000 0.451 172 I N 2.373 123.086 120.570 0.238 0.000 2.494 172 I HA 0.027 4.197 4.170 0.000 0.000 0.289 172 I C 0.577 176.770 176.117 0.126 0.000 1.106 172 I CA 0.154 61.583 61.300 0.215 0.000 1.369 172 I CB -0.279 37.853 38.000 0.220 0.000 1.410 172 I HN 0.166 nan 8.210 nan 0.000 0.523 173 N N 7.117 125.832 118.700 0.025 0.000 2.466 173 N HA 0.074 4.814 4.740 0.000 0.000 0.263 173 N C 1.007 176.534 175.510 0.028 0.000 1.178 173 N CA 0.083 53.142 53.050 0.016 0.000 0.983 173 N CB 0.413 38.873 38.487 -0.046 0.000 1.331 173 N HN 0.441 nan 8.380 nan 0.000 0.500 174 R N 1.814 122.350 120.500 0.059 0.000 2.152 174 R HA -0.123 4.217 4.340 0.000 0.000 0.232 174 R C 0.729 177.065 176.300 0.059 0.000 1.117 174 R CA 1.348 57.471 56.100 0.039 0.000 0.981 174 R CB 0.263 30.588 30.300 0.041 0.000 0.870 174 R HN 0.498 nan 8.270 nan 0.000 0.451 175 E N 0.281 120.535 120.200 0.090 0.000 2.086 175 E HA -0.055 4.295 4.350 0.000 0.000 0.190 175 E C 1.649 178.392 176.600 0.239 0.000 0.975 175 E CA 0.762 57.269 56.400 0.177 0.000 0.813 175 E CB 0.125 29.939 29.700 0.190 0.000 0.768 175 E HN -0.005 nan 8.360 nan 0.000 0.457 176 K N 0.420 120.896 120.400 0.126 0.000 2.155 176 K HA -0.019 4.301 4.320 0.000 0.000 0.203 176 K C 2.034 178.707 176.600 0.123 0.000 1.052 176 K CA 0.382 56.725 56.287 0.094 0.000 0.948 176 K CB -0.353 32.144 32.500 -0.004 0.000 0.728 176 K HN 0.130 nan 8.250 nan 0.000 0.448 177 L N 1.214 122.495 121.223 0.098 0.000 2.017 177 L HA -0.135 4.205 4.340 0.000 0.000 0.208 177 L C 2.129 179.112 176.870 0.188 0.000 1.073 177 L CA 1.378 56.296 54.840 0.131 0.000 0.745 177 L CB -0.793 41.308 42.059 0.071 0.000 0.894 177 L HN 0.072 nan 8.230 nan 0.000 0.432 178 L N -0.298 121.027 121.223 0.171 0.000 2.017 178 L HA -0.242 4.098 4.340 0.000 0.000 0.208 178 L C 2.576 179.670 176.870 0.373 0.000 1.073 178 L CA 2.254 57.205 54.840 0.185 0.000 0.745 178 L CB -1.052 41.098 42.059 0.152 0.000 0.894 178 L HN 0.618 nan 8.230 nan 0.000 0.432 179 Q N -1.902 118.185 119.800 0.478 0.000 2.096 179 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 179 Q C 2.293 178.461 176.000 0.280 0.000 0.982 179 Q CA 2.135 58.160 55.803 0.370 0.000 0.850 179 Q CB -0.460 28.369 28.738 0.152 0.000 0.901 179 Q HN 0.650 nan 8.270 nan 0.000 0.422 180 Y N 0.981 121.346 120.300 0.110 0.000 2.145 180 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 180 Y C 1.816 177.769 175.900 0.088 0.000 1.145 180 Y CA 1.664 59.804 58.100 0.067 0.000 1.148 180 Y CB -0.433 38.047 38.460 0.033 0.000 0.981 180 Y HN 0.113 nan 8.280 nan 0.000 0.507 181 L N -1.373 119.823 121.223 -0.045 0.000 2.042 181 L HA -0.303 4.037 4.340 0.000 0.000 0.210 181 L C 2.289 179.151 176.870 -0.014 0.000 1.076 181 L CA 1.806 56.572 54.840 -0.123 0.000 0.749 181 L CB -0.977 40.993 42.059 -0.148 0.000 0.893 181 L HN 0.240 nan 8.230 nan 0.000 0.432 182 Y N 0.170 120.479 120.300 0.014 0.000 2.256 182 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 182 Y C 3.030 178.870 175.900 -0.100 0.000 1.155 182 Y CA 1.384 59.464 58.100 -0.035 0.000 1.203 182 Y CB -0.142 38.322 38.460 0.007 0.000 0.980 182 Y HN 0.316 nan 8.280 nan 0.000 0.530 183 S N -0.432 115.300 115.700 0.053 0.000 2.507 183 S HA -0.090 4.380 4.470 0.000 0.000 0.235 183 S C 1.411 175.942 174.600 -0.115 0.000 0.988 183 S CA 0.923 59.102 58.200 -0.035 0.000 0.944 183 S CB -0.539 62.656 63.200 -0.008 0.000 0.762 183 S HN 0.504 nan 8.310 nan 0.000 0.526 184 L N -0.564 120.570 121.223 -0.148 0.000 2.609 184 L HA 0.380 4.720 4.340 0.000 0.000 0.230 184 L C 0.849 177.587 176.870 -0.220 0.000 1.087 184 L CA -0.339 54.419 54.840 -0.138 0.000 0.874 184 L CB -0.194 41.795 42.059 -0.115 0.000 1.114 184 L HN 0.084 nan 8.230 nan 0.000 0.488 185 K N 1.824 122.004 120.400 -0.368 0.000 2.489 185 K HA 0.034 4.354 4.320 0.000 0.000 0.278 185 K C -0.217 176.081 176.600 -0.504 0.000 1.000 185 K CA 0.614 56.401 56.287 -0.833 0.000 1.012 185 K CB 0.408 32.523 32.500 -0.641 0.000 0.903 185 K HN -0.067 nan 8.250 nan 0.000 0.485 186 Q N 4.329 123.796 119.800 -0.556 0.000 2.297 186 Q HA 0.296 4.636 4.340 0.000 0.000 0.268 186 Q C -1.835 173.998 176.000 -0.277 0.000 1.045 186 Q CA -2.187 53.407 55.803 -0.348 0.000 0.861 186 Q CB 1.014 29.544 28.738 -0.346 0.000 1.344 186 Q HN 0.413 nan 8.270 nan 0.000 0.452 187 P HA -0.167 nan 4.420 nan 0.000 0.216 187 P C 0.488 177.734 177.300 -0.090 0.000 1.150 187 P CA 1.449 64.480 63.100 -0.114 0.000 0.837 187 P CB 0.259 31.910 31.700 -0.080 0.000 0.786 188 D N -2.048 118.295 120.400 -0.094 0.000 2.349 188 D HA 0.054 4.694 4.640 0.000 0.000 0.224 188 D C 1.446 177.738 176.300 -0.013 0.000 1.029 188 D CA 0.846 54.838 54.000 -0.014 0.000 0.879 188 D CB -0.766 40.072 40.800 0.063 0.000 0.906 188 D HN 0.257 nan 8.370 nan 0.000 0.528 189 G N -0.180 108.528 108.800 -0.153 0.000 2.232 189 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 189 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 189 G C 0.492 175.205 174.900 -0.313 0.000 0.996 189 G CA 0.306 45.328 45.100 -0.131 0.000 0.626 189 G HN 0.789 nan 8.290 nan 0.000 0.509 190 S N -0.326 114.978 115.700 -0.661 0.000 2.661 190 S HA 0.813 5.283 4.470 0.000 0.000 0.265 190 S C -0.332 173.891 174.600 -0.628 0.000 1.225 190 S CA -0.374 57.264 58.200 -0.937 0.000 0.986 190 S CB 1.478 63.671 63.200 -1.679 0.000 1.008 190 S HN 0.544 nan 8.310 nan 0.000 0.565 191 F N -0.514 119.162 119.950 -0.457 0.000 2.565 191 F HA 0.523 5.050 4.527 0.000 0.000 0.313 191 F C -0.113 175.526 175.800 -0.268 0.000 1.091 191 F CA -1.001 56.826 58.000 -0.288 0.000 0.915 191 F CB 1.578 40.465 39.000 -0.188 0.000 1.208 191 F HN 0.442 nan 8.300 nan 0.000 0.453 192 L N 3.472 124.662 121.223 -0.055 0.000 2.439 192 L HA 0.193 4.533 4.340 0.000 0.000 0.261 192 L C 1.261 178.086 176.870 -0.075 0.000 1.153 192 L CA -0.671 54.103 54.840 -0.110 0.000 0.808 192 L CB 0.601 42.559 42.059 -0.169 0.000 1.126 192 L HN 0.678 nan 8.230 nan 0.000 0.460 193 M N 0.413 119.958 119.600 -0.091 0.000 2.319 193 M HA -0.008 4.472 4.480 0.000 0.000 0.265 193 M C 0.378 176.562 176.300 -0.194 0.000 1.068 193 M CA 1.244 56.474 55.300 -0.117 0.000 1.118 193 M CB -0.982 31.577 32.600 -0.068 0.000 1.395 193 M HN 0.791 nan 8.290 nan 0.000 0.435 194 H N -4.853 114.084 119.070 -0.220 0.000 2.917 194 H HA 0.486 5.042 4.556 0.000 0.000 0.299 194 H C -0.985 174.335 175.328 -0.013 0.000 1.418 194 H CA -1.263 54.742 56.048 -0.071 0.000 1.138 194 H CB 0.602 30.347 29.762 -0.028 0.000 1.830 194 H HN -0.245 nan 8.280 nan 0.000 0.514 195 V N 1.320 121.241 119.914 0.012 0.000 2.585 195 V HA 0.318 4.438 4.120 0.000 0.000 0.296 195 V C 1.526 177.527 176.094 -0.155 0.000 1.035 195 V CA 1.247 63.508 62.300 -0.065 0.000 1.084 195 V CB 0.368 32.212 31.823 0.036 0.000 0.953 195 V HN 1.382 nan 8.190 nan 0.000 0.483 196 G N 3.378 112.074 108.800 -0.173 0.000 2.179 196 G HA2 -0.134 3.826 3.960 0.000 0.000 0.257 196 G HA3 -0.134 3.826 3.960 0.000 0.000 0.257 196 G C 0.417 175.165 174.900 -0.253 0.000 1.010 196 G CA 0.197 45.219 45.100 -0.130 0.000 0.736 196 G HN 1.369 nan 8.290 nan 0.000 0.513 197 G N -0.947 107.522 108.800 -0.552 0.000 2.820 197 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 197 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 197 G C 0.071 174.825 174.900 -0.243 0.000 1.323 197 G CA 0.136 44.847 45.100 -0.648 0.000 1.055 197 G HN 0.605 nan 8.290 nan 0.000 0.520 198 E N -0.827 119.322 120.200 -0.085 0.000 2.345 198 E HA 0.440 4.790 4.350 0.000 0.000 0.259 198 E C -0.955 175.630 176.600 -0.024 0.000 1.117 198 E CA -0.480 55.911 56.400 -0.014 0.000 0.913 198 E CB 1.521 31.260 29.700 0.065 0.000 1.057 198 E HN 0.119 nan 8.360 nan 0.000 0.432 199 V N 1.630 121.536 119.914 -0.013 0.000 2.555 199 V HA 0.434 4.554 4.120 0.000 0.000 0.302 199 V C -0.718 175.409 176.094 0.055 0.000 1.038 199 V CA -0.310 61.968 62.300 -0.037 0.000 0.887 199 V CB 1.374 33.125 31.823 -0.120 0.000 0.991 199 V HN 0.961 nan 8.190 nan 0.000 0.434 200 D N 2.045 122.498 120.400 0.087 0.000 2.710 200 D HA 0.214 4.854 4.640 0.000 0.000 0.276 200 D C 0.255 176.739 176.300 0.305 0.000 1.267 200 D CA -0.617 53.512 54.000 0.216 0.000 0.772 200 D CB 1.394 42.250 40.800 0.094 0.000 1.299 200 D HN 0.095 nan 8.370 nan 0.000 0.421 201 V N 0.212 120.347 119.914 0.369 0.000 2.688 201 V HA -0.212 3.908 4.120 0.000 0.000 0.256 201 V C 2.251 178.534 176.094 0.316 0.000 1.084 201 V CA 1.856 64.398 62.300 0.403 0.000 1.103 201 V CB -1.064 30.913 31.823 0.255 0.000 0.688 201 V HN 0.501 nan 8.190 nan 0.000 0.480 202 R N 1.177 121.870 120.500 0.321 0.000 2.092 202 R HA -0.127 4.213 4.340 0.000 0.000 0.231 202 R C 2.675 179.102 176.300 0.211 0.000 1.119 202 R CA 1.610 57.867 56.100 0.263 0.000 0.970 202 R CB -0.579 29.866 30.300 0.242 0.000 0.864 202 R HN 0.719 nan 8.270 nan 0.000 0.440 203 S N 0.782 116.580 115.700 0.162 0.000 2.399 203 S HA -0.092 4.378 4.470 0.000 0.000 0.231 203 S C 2.220 176.811 174.600 -0.015 0.000 1.022 203 S CA 0.961 59.204 58.200 0.073 0.000 0.983 203 S CB -0.125 63.113 63.200 0.063 0.000 0.803 203 S HN 0.357 nan 8.310 nan 0.000 0.480 204 A N 0.739 123.608 122.820 0.081 0.000 1.898 204 A HA 0.027 4.347 4.320 0.000 0.000 0.216 204 A C 2.084 179.670 177.584 0.004 0.000 1.181 204 A CA 1.404 53.485 52.037 0.074 0.000 0.620 204 A CB -1.191 17.954 19.000 0.242 0.000 0.819 204 A HN 0.697 nan 8.150 nan 0.000 0.442 205 Y N 0.106 120.379 120.300 -0.046 0.000 2.200 205 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 205 Y C 2.441 178.304 175.900 -0.063 0.000 1.137 205 Y CA 1.316 59.368 58.100 -0.079 0.000 1.163 205 Y CB -0.816 37.609 38.460 -0.058 0.000 0.988 205 Y HN 0.354 nan 8.280 nan 0.000 0.518 206 C N 0.537 119.713 119.300 -0.208 0.000 2.425 206 C HA -0.099 4.361 4.460 0.000 0.000 0.277 206 C C 3.053 177.952 174.990 -0.151 0.000 1.280 206 C CA 1.194 60.089 59.018 -0.205 0.000 1.744 206 C CB -1.761 25.968 27.740 -0.018 0.000 1.989 206 C HN 0.743 nan 8.230 nan 0.000 0.491 207 A N 0.477 123.162 122.820 -0.226 0.000 1.854 207 A HA 0.169 4.489 4.320 0.000 0.000 0.214 207 A C 2.379 179.926 177.584 -0.062 0.000 1.192 207 A CA 1.803 53.692 52.037 -0.246 0.000 0.611 207 A CB -1.013 17.537 19.000 -0.750 0.000 0.832 207 A HN 0.535 nan 8.150 nan 0.000 0.442 208 A N -0.767 121.908 122.820 -0.242 0.000 1.972 208 A HA -0.099 4.221 4.320 0.000 0.000 0.219 208 A C 2.452 179.923 177.584 -0.189 0.000 1.169 208 A CA 2.198 53.961 52.037 -0.457 0.000 0.635 208 A CB -0.823 17.824 19.000 -0.588 0.000 0.810 208 A HN 0.549 nan 8.150 nan 0.000 0.446 209 S N -0.388 115.206 115.700 -0.177 0.000 2.345 209 S HA -0.136 4.334 4.470 0.000 0.000 0.220 209 S C 2.070 176.704 174.600 0.056 0.000 1.031 209 S CA 1.993 60.194 58.200 0.003 0.000 0.996 209 S CB -0.744 62.388 63.200 -0.113 0.000 0.882 209 S HN 0.977 nan 8.310 nan 0.000 0.445 210 V N 0.325 120.223 119.914 -0.027 0.000 2.548 210 V HA 0.196 4.316 4.120 0.000 0.000 0.249 210 V C 2.403 178.451 176.094 -0.077 0.000 1.055 210 V CA 1.566 63.822 62.300 -0.074 0.000 1.065 210 V CB -1.448 30.346 31.823 -0.048 0.000 0.681 210 V HN 0.498 nan 8.190 nan 0.000 0.462 211 A N 1.609 124.426 122.820 -0.006 0.000 1.930 211 A HA -0.048 4.272 4.320 0.000 0.000 0.215 211 A C 2.556 180.145 177.584 0.009 0.000 1.176 211 A CA 1.997 54.049 52.037 0.025 0.000 0.632 211 A CB -0.830 18.279 19.000 0.182 0.000 0.819 211 A HN 0.852 nan 8.150 nan 0.000 0.445 212 S N 0.267 115.983 115.700 0.028 0.000 2.345 212 S HA -0.079 4.391 4.470 0.000 0.000 0.220 212 S C 1.934 176.513 174.600 -0.035 0.000 1.031 212 S CA 1.335 59.557 58.200 0.036 0.000 0.996 212 S CB -0.859 62.407 63.200 0.110 0.000 0.882 212 S HN 0.394 nan 8.310 nan 0.000 0.445 213 L N 1.937 123.095 121.223 -0.109 0.000 2.042 213 L HA -0.097 4.243 4.340 0.000 0.000 0.210 213 L C 2.964 179.667 176.870 -0.278 0.000 1.076 213 L CA 1.767 56.463 54.840 -0.240 0.000 0.749 213 L CB -1.003 40.856 42.059 -0.332 0.000 0.893 213 L HN 0.663 nan 8.230 nan 0.000 0.432 214 T N -4.436 109.876 114.554 -0.404 0.000 3.107 214 T HA 0.037 4.387 4.350 0.000 0.000 0.249 214 T C 0.855 175.376 174.700 -0.298 0.000 1.096 214 T CA 0.215 61.871 62.100 -0.740 0.000 1.012 214 T CB -0.256 68.165 68.868 -0.746 0.000 0.977 214 T HN 0.346 nan 8.240 nan 0.000 0.527 215 N N 1.176 119.806 118.700 -0.117 0.000 2.727 215 N HA -0.165 4.575 4.740 0.000 0.000 0.251 215 N C 0.209 175.697 175.510 -0.035 0.000 1.040 215 N CA 0.914 53.947 53.050 -0.028 0.000 0.712 215 N CB -1.921 36.582 38.487 0.027 0.000 0.912 215 N HN 0.907 nan 8.380 nan 0.000 0.545 216 I N -2.768 117.777 120.570 -0.042 0.000 3.947 216 I HA 0.371 4.541 4.170 0.000 0.000 0.327 216 I C 0.077 176.176 176.117 -0.030 0.000 1.519 216 I CA -0.624 60.646 61.300 -0.049 0.000 1.122 216 I CB 0.134 38.097 38.000 -0.062 0.000 1.146 216 I HN 0.026 nan 8.210 nan 0.000 0.442 217 I N 3.911 124.495 120.570 0.023 0.000 2.421 217 I HA 0.080 4.250 4.170 0.000 0.000 0.291 217 I C 1.176 177.313 176.117 0.034 0.000 1.089 217 I CA 0.144 61.487 61.300 0.071 0.000 1.354 217 I CB 0.666 38.769 38.000 0.171 0.000 1.413 217 I HN 0.381 nan 8.210 nan 0.000 0.513 218 T N 3.524 118.079 114.554 0.002 0.000 2.810 218 T HA 0.322 4.672 4.350 0.000 0.000 0.277 218 T C -1.730 173.006 174.700 0.060 0.000 0.973 218 T CA -1.485 60.636 62.100 0.035 0.000 0.949 218 T CB 1.100 70.024 68.868 0.093 0.000 1.075 218 T HN 0.277 nan 8.240 nan 0.000 0.537 219 P HA 0.044 nan 4.420 nan 0.000 0.220 219 P C 0.919 178.268 177.300 0.080 0.000 1.152 219 P CA 0.753 63.896 63.100 0.072 0.000 0.812 219 P CB 0.038 31.772 31.700 0.057 0.000 0.792 220 D N -1.404 119.050 120.400 0.089 0.000 2.398 220 D HA 0.005 4.645 4.640 0.000 0.000 0.210 220 D C 1.679 178.004 176.300 0.041 0.000 1.094 220 D CA -0.139 53.911 54.000 0.083 0.000 0.839 220 D CB -0.650 40.209 40.800 0.099 0.000 0.963 220 D HN 0.011 nan 8.370 nan 0.000 0.506 221 L N 0.212 121.401 121.223 -0.057 0.000 2.013 221 L HA -0.043 4.297 4.340 0.000 0.000 0.212 221 L C 1.000 177.576 176.870 -0.490 0.000 1.073 221 L CA 1.735 56.324 54.840 -0.417 0.000 0.753 221 L CB -0.681 40.974 42.059 -0.672 0.000 0.890 221 L HN -0.058 nan 8.230 nan 0.000 0.432 222 F N -0.568 119.427 119.950 0.076 0.000 2.837 222 F HA 0.289 4.816 4.527 0.000 0.000 0.298 222 F C 0.617 176.462 175.800 0.075 0.000 1.161 222 F CA -0.717 57.357 58.000 0.123 0.000 1.353 222 F CB -0.173 38.899 39.000 0.120 0.000 0.951 222 F HN -0.019 nan 8.300 nan 0.000 0.508 223 E N 0.735 121.003 120.200 0.113 0.000 2.351 223 E HA 0.334 4.684 4.350 0.000 0.000 0.266 223 E C 1.138 177.783 176.600 0.074 0.000 1.031 223 E CA 0.675 57.127 56.400 0.086 0.000 0.911 223 E CB 0.428 30.154 29.700 0.042 0.000 0.986 223 E HN 0.514 nan 8.360 nan 0.000 0.446 224 G N 3.362 112.222 108.800 0.099 0.000 2.162 224 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 224 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 224 G C 1.128 176.126 174.900 0.163 0.000 0.976 224 G CA 0.737 45.899 45.100 0.103 0.000 0.655 224 G HN 0.590 nan 8.290 nan 0.000 0.533 225 T N 0.443 115.123 114.554 0.209 0.000 2.896 225 T HA 0.273 4.623 4.350 0.000 0.000 0.263 225 T C 2.762 177.627 174.700 0.275 0.000 1.050 225 T CA 1.923 64.200 62.100 0.294 0.000 1.140 225 T CB -0.254 68.878 68.868 0.440 0.000 0.877 225 T HN 1.077 nan 8.240 nan 0.000 0.457 226 A N 1.554 124.485 122.820 0.187 0.000 1.933 226 A HA -0.096 4.224 4.320 0.000 0.000 0.218 226 A C 2.189 179.836 177.584 0.105 0.000 1.175 226 A CA 1.490 53.599 52.037 0.121 0.000 0.628 226 A CB -0.419 18.627 19.000 0.078 0.000 0.814 226 A HN 0.387 nan 8.150 nan 0.000 0.444 227 E N -1.359 118.913 120.200 0.120 0.000 2.072 227 E HA -0.161 4.189 4.350 0.000 0.000 0.191 227 E C 1.570 178.222 176.600 0.087 0.000 0.985 227 E CA 1.188 57.638 56.400 0.083 0.000 0.801 227 E CB -0.385 29.364 29.700 0.081 0.000 0.750 227 E HN 0.820 nan 8.360 nan 0.000 0.452 228 W N 1.025 122.331 121.300 0.011 0.000 2.355 228 W HA -0.135 4.525 4.660 0.000 0.000 0.309 228 W C 1.704 178.220 176.519 -0.006 0.000 1.206 228 W CA 1.560 58.907 57.345 0.003 0.000 1.284 228 W CB -0.181 29.288 29.460 0.014 0.000 1.145 228 W HN -0.012 nan 8.180 nan 0.000 0.502 229 I N 0.639 121.301 120.570 0.153 0.000 2.286 229 I HA -0.302 3.868 4.170 0.000 0.000 0.248 229 I C 2.574 178.579 176.117 -0.188 0.000 1.115 229 I CA 1.370 62.654 61.300 -0.026 0.000 1.392 229 I CB -1.069 37.004 38.000 0.122 0.000 1.065 229 I HN 0.087 nan 8.210 nan 0.000 0.418 230 A N 0.805 123.553 122.820 -0.119 0.000 1.972 230 A HA -0.185 4.135 4.320 0.000 0.000 0.219 230 A C 2.327 179.792 177.584 -0.199 0.000 1.169 230 A CA 1.345 53.303 52.037 -0.130 0.000 0.635 230 A CB -0.548 18.410 19.000 -0.071 0.000 0.810 230 A HN 0.344 nan 8.150 nan 0.000 0.446 231 R N -1.300 119.030 120.500 -0.282 0.000 2.280 231 R HA -0.049 4.291 4.340 0.000 0.000 0.207 231 R C 1.482 177.549 176.300 -0.388 0.000 1.043 231 R CA 1.020 56.927 56.100 -0.321 0.000 1.006 231 R CB -0.499 29.565 30.300 -0.392 0.000 0.885 231 R HN 0.591 nan 8.270 nan 0.000 0.467 232 C N 0.257 119.277 119.300 -0.467 0.000 2.539 232 C HA 0.041 4.501 4.460 0.000 0.000 0.268 232 C C 1.190 175.986 174.990 -0.324 0.000 1.395 232 C CA -0.353 58.401 59.018 -0.440 0.000 1.757 232 C CB -0.773 26.664 27.740 -0.505 0.000 1.851 232 C HN 0.436 nan 8.230 nan 0.000 0.545 233 Q N 2.607 122.241 119.800 -0.277 0.000 2.304 233 Q HA 0.196 4.536 4.340 0.000 0.000 0.260 233 Q C 0.012 175.869 176.000 -0.238 0.000 0.965 233 Q CA 0.151 55.794 55.803 -0.267 0.000 0.898 233 Q CB 0.591 29.202 28.738 -0.211 0.000 1.196 233 Q HN 0.687 nan 8.270 nan 0.000 0.402 234 N N 3.274 121.795 118.700 -0.298 0.000 2.906 234 N HA 0.135 4.875 4.740 0.000 0.000 0.327 234 N C 0.833 176.209 175.510 -0.223 0.000 1.344 234 N CA -0.670 52.242 53.050 -0.230 0.000 0.823 234 N CB -0.349 37.967 38.487 -0.285 0.000 1.351 234 N HN 0.860 nan 8.380 nan 0.000 0.604 235 W N -0.486 120.758 121.300 -0.092 0.000 2.336 235 W HA -0.101 4.559 4.660 0.000 0.000 0.277 235 W C 0.240 176.737 176.519 -0.037 0.000 1.211 235 W CA 0.962 58.274 57.345 -0.054 0.000 1.187 235 W CB -0.891 28.549 29.460 -0.033 0.000 1.132 235 W HN 0.595 nan 8.180 nan 0.000 0.562 236 E N 0.048 119.804 120.200 -0.740 0.000 2.385 236 E HA 0.171 4.521 4.350 0.000 0.000 0.194 236 E C 2.109 178.535 176.600 -0.290 0.000 1.013 236 E CA 0.714 56.758 56.400 -0.594 0.000 0.866 236 E CB -0.232 28.941 29.700 -0.878 0.000 0.832 236 E HN 0.398 nan 8.360 nan 0.000 0.500 237 G N 0.882 109.472 108.800 -0.349 0.000 2.279 237 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 237 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 237 G C 0.605 175.224 174.900 -0.469 0.000 1.015 237 G CA -0.212 44.753 45.100 -0.225 0.000 0.621 237 G HN 0.516 nan 8.290 nan 0.000 0.506 238 G N -0.446 107.692 108.800 -1.104 0.000 2.525 238 G HA2 0.652 4.612 3.960 0.000 0.000 0.287 238 G HA3 0.652 4.612 3.960 0.000 0.000 0.287 238 G C -0.319 174.046 174.900 -0.892 0.000 1.350 238 G CA -0.508 43.642 45.100 -1.583 0.000 1.039 238 G HN 0.704 nan 8.290 nan 0.000 0.513 239 I N -0.137 119.987 120.570 -0.743 0.000 2.545 239 I HA 0.485 4.655 4.170 0.000 0.000 0.292 239 I C 0.678 176.622 176.117 -0.290 0.000 1.040 239 I CA -0.725 60.326 61.300 -0.415 0.000 1.068 239 I CB 2.299 40.136 38.000 -0.272 0.000 1.251 239 I HN 0.615 nan 8.210 nan 0.000 0.424 240 G N 2.456 111.091 108.800 -0.276 0.000 2.521 240 G HA2 0.445 4.405 3.960 0.000 0.000 0.323 240 G HA3 0.445 4.405 3.960 0.000 0.000 0.323 240 G C 0.879 175.508 174.900 -0.452 0.000 1.211 240 G CA -0.151 44.801 45.100 -0.247 0.000 0.979 240 G HN 0.783 nan 8.290 nan 0.000 0.490 241 G N -1.354 106.918 108.800 -0.880 0.000 2.442 241 G HA2 0.198 4.158 3.960 0.000 0.000 0.219 241 G HA3 0.198 4.158 3.960 0.000 0.000 0.219 241 G C 0.685 175.322 174.900 -0.438 0.000 1.141 241 G CA 1.980 46.304 45.100 -1.293 0.000 0.763 241 G HN 1.524 nan 8.290 nan 0.000 0.554 242 V N -4.814 114.922 119.914 -0.298 0.000 3.159 242 V HA 0.669 4.789 4.120 0.000 0.000 0.308 242 V C -3.038 172.904 176.094 -0.253 0.000 1.190 242 V CA -3.006 59.202 62.300 -0.154 0.000 1.037 242 V CB 1.759 33.598 31.823 0.026 0.000 1.060 242 V HN -0.123 nan 8.190 nan 0.000 0.437 243 P HA 0.383 nan 4.420 nan 0.000 0.262 243 P C 0.941 178.161 177.300 -0.134 0.000 1.182 243 P CA 2.048 64.993 63.100 -0.259 0.000 0.761 243 P CB 0.682 32.222 31.700 -0.266 0.000 0.795 244 G N 1.916 110.653 108.800 -0.105 0.000 2.259 244 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 244 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 244 G C 0.188 175.079 174.900 -0.015 0.000 1.001 244 G CA -0.469 44.610 45.100 -0.034 0.000 0.627 244 G HN 0.387 nan 8.290 nan 0.000 0.501 245 M N 1.517 121.074 119.600 -0.071 0.000 2.241 245 M HA 0.383 4.863 4.480 0.000 0.000 0.335 245 M C 0.752 177.015 176.300 -0.061 0.000 1.122 245 M CA -0.751 54.514 55.300 -0.058 0.000 1.164 245 M CB 0.730 33.261 32.600 -0.115 0.000 1.459 245 M HN 0.412 nan 8.290 nan 0.000 0.461 246 E N 1.173 121.372 120.200 -0.001 0.000 2.442 246 E HA 0.228 4.578 4.350 0.000 0.000 0.262 246 E C -0.628 175.930 176.600 -0.070 0.000 1.004 246 E CA -0.335 56.060 56.400 -0.009 0.000 0.928 246 E CB 0.717 30.467 29.700 0.083 0.000 0.937 246 E HN 0.703 nan 8.360 nan 0.000 0.446 247 A N 5.093 127.788 122.820 -0.209 0.000 2.492 247 A HA 0.087 4.407 4.320 0.000 0.000 0.254 247 A C -0.497 177.094 177.584 0.011 0.000 1.091 247 A CA 0.052 51.886 52.037 -0.338 0.000 0.768 247 A CB 0.275 18.766 19.000 -0.848 0.000 1.028 247 A HN 0.694 nan 8.150 nan 0.000 0.498 248 H N 1.698 120.753 119.070 -0.024 0.000 2.717 248 H HA 0.413 4.969 4.556 0.000 0.000 0.366 248 H C 1.252 176.700 175.328 0.199 0.000 1.132 248 H CA 0.201 56.349 56.048 0.167 0.000 1.180 248 H CB 1.979 31.864 29.762 0.205 0.000 1.678 248 H HN 0.656 nan 8.280 nan 0.000 0.537 249 G N 2.042 110.755 108.800 -0.146 0.000 2.440 249 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 249 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 249 G C 1.493 176.478 174.900 0.140 0.000 1.154 249 G CA 0.789 45.912 45.100 0.038 0.000 0.767 249 G HN 0.667 nan 8.290 nan 0.000 0.552 250 G N -0.165 108.736 108.800 0.169 0.000 2.404 250 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 250 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 250 G C 1.612 176.320 174.900 -0.320 0.000 1.174 250 G CA 0.804 45.678 45.100 -0.378 0.000 0.780 250 G HN 0.508 nan 8.290 nan 0.000 0.537 251 Y N 0.930 121.231 120.300 0.001 0.000 2.314 251 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 251 Y C 3.301 179.159 175.900 -0.070 0.000 1.129 251 Y CA 1.245 59.315 58.100 -0.050 0.000 1.201 251 Y CB -0.176 38.258 38.460 -0.043 0.000 0.999 251 Y HN 0.111 nan 8.280 nan 0.000 0.541 252 T N 0.387 114.995 114.554 0.089 0.000 2.821 252 T HA -0.202 4.148 4.350 0.000 0.000 0.267 252 T C 1.536 176.229 174.700 -0.012 0.000 1.046 252 T CA 1.319 63.406 62.100 -0.021 0.000 1.139 252 T CB -0.568 68.264 68.868 -0.060 0.000 0.871 252 T HN 0.354 nan 8.240 nan 0.000 0.454 253 F N 1.483 121.399 119.950 -0.057 0.000 2.113 253 F HA -0.125 4.402 4.527 0.000 0.000 0.297 253 F C 2.390 178.070 175.800 -0.199 0.000 1.103 253 F CA 0.631 58.580 58.000 -0.085 0.000 1.248 253 F CB -0.814 38.225 39.000 0.065 0.000 0.999 253 F HN 0.137 nan 8.300 nan 0.000 0.475 254 C N 0.983 120.101 119.300 -0.303 0.000 2.413 254 C HA -0.108 4.352 4.460 0.000 0.000 0.276 254 C C 3.112 177.953 174.990 -0.249 0.000 1.236 254 C CA 1.299 60.052 59.018 -0.442 0.000 1.735 254 C CB -1.956 25.723 27.740 -0.101 0.000 2.031 254 C HN 0.740 nan 8.230 nan 0.000 0.474 255 G N 0.084 108.811 108.800 -0.122 0.000 2.433 255 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 255 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 255 G C 1.512 176.332 174.900 -0.134 0.000 1.186 255 G CA 1.037 46.093 45.100 -0.073 0.000 0.779 255 G HN 0.449 nan 8.290 nan 0.000 0.543 256 L N 1.317 122.419 121.223 -0.201 0.000 2.056 256 L HA 0.249 4.589 4.340 0.000 0.000 0.207 256 L C 3.056 179.776 176.870 -0.250 0.000 1.078 256 L CA 2.082 56.804 54.840 -0.195 0.000 0.749 256 L CB -0.761 41.196 42.059 -0.170 0.000 0.901 256 L HN 0.233 nan 8.230 nan 0.000 0.433 257 A N -0.451 122.092 122.820 -0.462 0.000 1.933 257 A HA -0.110 4.210 4.320 0.000 0.000 0.218 257 A C 2.436 179.918 177.584 -0.170 0.000 1.175 257 A CA 1.771 53.548 52.037 -0.433 0.000 0.628 257 A CB -1.109 17.352 19.000 -0.898 0.000 0.814 257 A HN 0.571 nan 8.150 nan 0.000 0.444 258 A N -0.346 122.417 122.820 -0.095 0.000 1.898 258 A HA 0.004 4.324 4.320 0.000 0.000 0.216 258 A C 2.141 179.669 177.584 -0.093 0.000 1.181 258 A CA 1.389 53.406 52.037 -0.032 0.000 0.620 258 A CB -0.534 18.482 19.000 0.027 0.000 0.819 258 A HN 0.467 nan 8.150 nan 0.000 0.442 259 L N -0.566 120.609 121.223 -0.079 0.000 2.093 259 L HA -0.140 4.200 4.340 0.000 0.000 0.208 259 L C 2.489 179.325 176.870 -0.056 0.000 1.085 259 L CA 0.827 55.632 54.840 -0.058 0.000 0.755 259 L CB -0.446 41.585 42.059 -0.047 0.000 0.904 259 L HN 0.248 nan 8.230 nan 0.000 0.435 260 V N 0.181 120.055 119.914 -0.068 0.000 2.358 260 V HA -0.287 3.833 4.120 0.000 0.000 0.246 260 V C 2.317 178.390 176.094 -0.035 0.000 1.047 260 V CA 1.725 64.001 62.300 -0.039 0.000 1.035 260 V CB -0.256 31.543 31.823 -0.040 0.000 0.658 260 V HN 0.313 nan 8.190 nan 0.000 0.452 261 I N -0.292 120.232 120.570 -0.077 0.000 2.208 261 I HA -0.256 3.914 4.170 0.000 0.000 0.245 261 I C 2.028 178.098 176.117 -0.078 0.000 1.097 261 I CA 1.679 62.930 61.300 -0.081 0.000 1.363 261 I CB -0.231 37.676 38.000 -0.154 0.000 1.051 261 I HN 0.265 nan 8.210 nan 0.000 0.413 262 L N 0.422 121.581 121.223 -0.106 0.000 2.599 262 L HA 0.022 4.362 4.340 0.000 0.000 0.230 262 L C 0.546 177.407 176.870 -0.015 0.000 1.141 262 L CA 0.232 55.025 54.840 -0.078 0.000 0.877 262 L CB -0.336 41.664 42.059 -0.097 0.000 1.009 262 L HN 0.229 nan 8.230 nan 0.000 0.447 263 K N 0.309 120.705 120.400 -0.007 0.000 3.071 263 K HA -0.176 4.144 4.320 0.000 0.000 0.265 263 K C 0.081 176.689 176.600 0.014 0.000 1.060 263 K CA 0.375 56.670 56.287 0.013 0.000 0.767 263 K CB -1.008 31.508 32.500 0.027 0.000 1.241 263 K HN 0.205 nan 8.250 nan 0.000 0.486 264 K N 0.129 120.532 120.400 0.005 0.000 2.592 264 K HA 0.070 4.390 4.320 0.000 0.000 0.203 264 K C 0.596 177.197 176.600 0.000 0.000 1.070 264 K CA 0.056 56.348 56.287 0.009 0.000 1.062 264 K CB 0.765 33.275 32.500 0.016 0.000 0.814 264 K HN 0.209 nan 8.250 nan 0.000 0.502 265 E N 0.635 120.833 120.200 -0.004 0.000 2.171 265 E HA -0.185 4.165 4.350 0.000 0.000 0.197 265 E C 1.479 178.075 176.600 -0.007 0.000 0.997 265 E CA 1.233 57.626 56.400 -0.011 0.000 0.810 265 E CB -0.125 29.573 29.700 -0.004 0.000 0.738 265 E HN 0.082 nan 8.360 nan 0.000 0.467 266 R N 0.173 120.674 120.500 0.002 0.000 2.293 266 R HA 0.057 4.397 4.340 0.000 0.000 0.219 266 R C 1.772 178.071 176.300 -0.003 0.000 1.091 266 R CA 0.748 56.850 56.100 0.003 0.000 1.004 266 R CB -0.106 30.198 30.300 0.008 0.000 0.865 266 R HN 0.021 nan 8.270 nan 0.000 0.469 267 S N -0.069 115.628 115.700 -0.005 0.000 2.515 267 S HA 0.061 4.531 4.470 0.000 0.000 0.231 267 S C 0.522 175.107 174.600 -0.025 0.000 0.987 267 S CA 0.515 58.709 58.200 -0.010 0.000 0.936 267 S CB 0.012 63.209 63.200 -0.004 0.000 0.766 267 S HN 0.163 nan 8.310 nan 0.000 0.528 268 L N 1.613 122.818 121.223 -0.030 0.000 2.352 268 L HA 0.420 4.760 4.340 0.000 0.000 0.269 268 L C 0.333 177.184 176.870 -0.031 0.000 1.034 268 L CA -0.872 53.941 54.840 -0.044 0.000 0.806 268 L CB 0.555 42.581 42.059 -0.055 0.000 1.244 268 L HN -0.041 nan 8.230 nan 0.000 0.447 269 N N 1.932 120.610 118.700 -0.037 0.000 2.555 269 N HA 0.136 4.876 4.740 0.000 0.000 0.244 269 N C 0.719 176.222 175.510 -0.011 0.000 1.114 269 N CA 0.074 53.113 53.050 -0.019 0.000 0.963 269 N CB 0.458 38.933 38.487 -0.020 0.000 1.276 269 N HN 0.587 nan 8.380 nan 0.000 0.510 270 L N 1.614 122.837 121.223 -0.000 0.000 2.187 270 L HA -0.152 4.188 4.340 0.000 0.000 0.213 270 L C 2.038 178.928 176.870 0.033 0.000 1.100 270 L CA 0.839 55.687 54.840 0.014 0.000 0.765 270 L CB -0.209 41.861 42.059 0.018 0.000 0.904 270 L HN 0.358 nan 8.230 nan 0.000 0.437 271 K N 0.173 120.592 120.400 0.032 0.000 2.031 271 K HA -0.068 4.252 4.320 0.000 0.000 0.205 271 K C 2.396 179.031 176.600 0.057 0.000 1.049 271 K CA 1.652 57.966 56.287 0.046 0.000 0.939 271 K CB -0.518 32.006 32.500 0.039 0.000 0.717 271 K HN 0.381 nan 8.250 nan 0.000 0.438 272 S N 1.348 117.074 115.700 0.044 0.000 2.423 272 S HA -0.075 4.395 4.470 0.000 0.000 0.231 272 S C 2.099 176.748 174.600 0.082 0.000 1.014 272 S CA 0.696 58.928 58.200 0.055 0.000 0.965 272 S CB -0.478 62.736 63.200 0.024 0.000 0.785 272 S HN 0.231 nan 8.310 nan 0.000 0.495 273 L N 0.177 121.434 121.223 0.057 0.000 2.072 273 L HA 0.052 4.392 4.340 0.000 0.000 0.205 273 L C 2.477 179.455 176.870 0.181 0.000 1.079 273 L CA 1.187 56.080 54.840 0.089 0.000 0.752 273 L CB -0.347 41.724 42.059 0.019 0.000 0.906 273 L HN 0.383 nan 8.230 nan 0.000 0.436 274 L N 0.064 121.364 121.223 0.128 0.000 2.046 274 L HA -0.277 4.063 4.340 0.000 0.000 0.208 274 L C 2.464 179.420 176.870 0.144 0.000 1.077 274 L CA 2.014 56.934 54.840 0.133 0.000 0.747 274 L CB -0.642 41.481 42.059 0.107 0.000 0.896 274 L HN 0.357 nan 8.230 nan 0.000 0.432 275 Q N -1.764 118.118 119.800 0.136 0.000 2.079 275 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 275 Q C 2.102 178.186 176.000 0.140 0.000 0.974 275 Q CA 2.204 58.080 55.803 0.122 0.000 0.840 275 Q CB -0.532 28.270 28.738 0.108 0.000 0.898 275 Q HN 0.654 nan 8.270 nan 0.000 0.430 276 W N -0.330 120.965 121.300 -0.008 0.000 2.354 276 W HA -0.207 4.453 4.660 0.000 0.000 0.315 276 W C 2.009 178.521 176.519 -0.011 0.000 1.206 276 W CA 1.647 58.971 57.345 -0.036 0.000 1.290 276 W CB -0.627 28.782 29.460 -0.086 0.000 1.152 276 W HN 0.073 nan 8.180 nan 0.000 0.489 277 V N 1.340 121.336 119.914 0.136 0.000 2.407 277 V HA -0.285 3.835 4.120 0.000 0.000 0.248 277 V C 2.408 178.484 176.094 -0.029 0.000 1.055 277 V CA 3.233 65.472 62.300 -0.101 0.000 1.049 277 V CB -1.125 30.765 31.823 0.111 0.000 0.662 277 V HN 0.485 nan 8.190 nan 0.000 0.455 278 T N -3.285 111.306 114.554 0.062 0.000 2.951 278 T HA -0.097 4.253 4.350 0.000 0.000 0.268 278 T C 1.818 176.511 174.700 -0.012 0.000 1.073 278 T CA 1.535 63.704 62.100 0.114 0.000 1.134 278 T CB -0.445 68.504 68.868 0.135 0.000 0.884 278 T HN 0.445 nan 8.240 nan 0.000 0.479 279 S N 0.937 116.575 115.700 -0.103 0.000 2.561 279 S HA 0.133 4.603 4.470 0.000 0.000 0.225 279 S C 1.845 176.290 174.600 -0.260 0.000 0.977 279 S CA -0.036 58.070 58.200 -0.156 0.000 0.926 279 S CB -0.166 62.947 63.200 -0.147 0.000 0.769 279 S HN 0.399 nan 8.310 nan 0.000 0.533 280 R N 1.051 121.362 120.500 -0.316 0.000 2.297 280 R HA 0.189 4.529 4.340 0.000 0.000 0.197 280 R C 0.782 176.878 176.300 -0.339 0.000 0.943 280 R CA 0.051 55.950 56.100 -0.334 0.000 1.038 280 R CB -0.213 29.833 30.300 -0.422 0.000 0.957 280 R HN 0.487 nan 8.270 nan 0.000 0.484 281 Q N 1.067 120.529 119.800 -0.562 0.000 2.304 281 Q HA 0.142 4.482 4.340 0.000 0.000 0.260 281 Q C -0.513 175.223 176.000 -0.440 0.000 0.965 281 Q CA -0.206 55.015 55.803 -0.970 0.000 0.898 281 Q CB 0.762 28.873 28.738 -1.045 0.000 1.196 281 Q HN -0.152 nan 8.270 nan 0.000 0.402 282 M N 4.551 123.933 119.600 -0.363 0.000 2.143 282 M HA 0.105 4.585 4.480 0.000 0.000 0.348 282 M C 1.056 177.316 176.300 -0.067 0.000 1.375 282 M CA 0.372 55.575 55.300 -0.163 0.000 1.124 282 M CB 0.382 32.909 32.600 -0.122 0.000 1.669 282 M HN 0.693 nan 8.290 nan 0.000 0.469 283 R N 1.322 121.820 120.500 -0.003 0.000 2.139 283 R HA -0.193 4.147 4.340 0.000 0.000 0.243 283 R C 1.355 177.755 176.300 0.167 0.000 1.145 283 R CA 1.667 57.812 56.100 0.076 0.000 0.976 283 R CB -0.500 29.840 30.300 0.067 0.000 0.866 283 R HN 0.512 nan 8.270 nan 0.000 0.449 284 F N 1.800 121.770 119.950 0.034 0.000 2.138 284 F HA 0.112 4.639 4.527 0.000 0.000 0.283 284 F C 1.899 177.904 175.800 0.341 0.000 1.100 284 F CA 1.209 59.254 58.000 0.075 0.000 1.189 284 F CB -0.052 38.930 39.000 -0.031 0.000 1.060 284 F HN -0.120 nan 8.300 nan 0.000 0.492 285 E N 0.136 120.444 120.200 0.181 0.000 2.153 285 E HA 0.032 4.382 4.350 0.000 0.000 0.194 285 E C 1.833 178.539 176.600 0.177 0.000 0.988 285 E CA 1.347 57.837 56.400 0.150 0.000 0.811 285 E CB -0.634 29.086 29.700 0.033 0.000 0.746 285 E HN 0.652 nan 8.360 nan 0.000 0.466 286 G N -0.309 108.509 108.800 0.032 0.000 2.253 286 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 286 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 286 G C 0.628 175.449 174.900 -0.131 0.000 0.998 286 G CA 0.079 45.173 45.100 -0.010 0.000 0.621 286 G HN 0.643 nan 8.290 nan 0.000 0.524 287 G N -0.741 107.852 108.800 -0.345 0.000 2.543 287 G HA2 0.611 4.571 3.960 0.000 0.000 0.290 287 G HA3 0.611 4.571 3.960 0.000 0.000 0.290 287 G C -0.536 174.147 174.900 -0.362 0.000 1.310 287 G CA -0.820 44.026 45.100 -0.423 0.000 1.025 287 G HN 0.269 nan 8.290 nan 0.000 0.502 288 F N -0.271 119.565 119.950 -0.190 0.000 2.422 288 F HA 0.380 4.907 4.527 0.000 0.000 0.333 288 F C 0.806 176.552 175.800 -0.089 0.000 1.095 288 F CA -0.578 57.334 58.000 -0.147 0.000 1.038 288 F CB 2.056 40.974 39.000 -0.136 0.000 1.156 288 F HN 0.497 nan 8.300 nan 0.000 0.483 289 Q N 1.143 120.931 119.800 -0.020 0.000 2.214 289 Q HA 0.549 4.889 4.340 0.000 0.000 0.251 289 Q C 0.591 176.295 176.000 -0.494 0.000 0.936 289 Q CA -0.540 55.190 55.803 -0.121 0.000 0.894 289 Q CB 1.737 30.390 28.738 -0.141 0.000 1.252 289 Q HN 0.819 nan 8.270 nan 0.000 0.448 290 G N 1.765 110.086 108.800 -0.799 0.000 2.403 290 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 290 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 290 G C 0.175 174.582 174.900 -0.822 0.000 1.154 290 G CA 0.247 44.489 45.100 -1.430 0.000 0.784 290 G HN 0.701 nan 8.290 nan 0.000 0.538 291 R N -2.000 118.263 120.500 -0.396 0.000 2.739 291 R HA 0.479 4.819 4.340 0.000 0.000 0.271 291 R C -1.132 175.114 176.300 -0.091 0.000 1.010 291 R CA -0.958 55.070 56.100 -0.121 0.000 0.897 291 R CB 0.356 30.673 30.300 0.029 0.000 1.236 291 R HN -0.015 nan 8.270 nan 0.000 0.466 292 C N 2.413 121.698 119.300 -0.025 0.000 2.563 292 C HA 0.033 4.493 4.460 0.000 0.000 0.411 292 C C 0.670 175.661 174.990 0.002 0.000 1.386 292 C CA 1.064 60.060 59.018 -0.036 0.000 1.703 292 C CB -1.279 26.474 27.740 0.020 0.000 2.596 292 C HN 0.999 nan 8.230 nan 0.000 0.605 293 N N 2.269 120.960 118.700 -0.014 0.000 2.782 293 N HA -0.131 4.609 4.740 0.000 0.000 0.251 293 N C -0.432 175.087 175.510 0.014 0.000 1.101 293 N CA 1.321 54.375 53.050 0.008 0.000 0.764 293 N CB -0.710 37.797 38.487 0.034 0.000 1.122 293 N HN 0.800 nan 8.380 nan 0.000 0.561 294 K N -0.211 120.189 120.400 0.000 0.000 2.312 294 K HA 0.568 4.888 4.320 0.000 0.000 0.236 294 K C 0.502 177.111 176.600 0.015 0.000 1.079 294 K CA -0.804 55.496 56.287 0.022 0.000 0.900 294 K CB 1.137 33.662 32.500 0.041 0.000 1.297 294 K HN -0.067 nan 8.250 nan 0.000 0.498 295 L N 1.035 122.288 121.223 0.050 0.000 2.399 295 L HA 0.312 4.652 4.340 0.000 0.000 0.266 295 L C 0.586 177.501 176.870 0.075 0.000 1.114 295 L CA -0.874 53.998 54.840 0.054 0.000 0.804 295 L CB 1.104 43.204 42.059 0.068 0.000 1.146 295 L HN 0.266 nan 8.230 nan 0.000 0.451 296 V N 1.334 121.268 119.914 0.032 0.000 3.139 296 V HA 0.121 4.241 4.120 0.000 0.000 0.307 296 V C -0.491 175.669 176.094 0.110 0.000 1.095 296 V CA 0.509 62.808 62.300 -0.002 0.000 1.160 296 V CB 1.367 33.079 31.823 -0.186 0.000 1.003 296 V HN 0.922 nan 8.190 nan 0.000 0.489 297 D N 2.633 123.140 120.400 0.180 0.000 2.878 297 D HA 0.335 4.975 4.640 0.000 0.000 0.211 297 D C 0.629 177.051 176.300 0.204 0.000 1.271 297 D CA 0.182 54.306 54.000 0.206 0.000 0.845 297 D CB 1.615 42.537 40.800 0.203 0.000 1.679 297 D HN 0.604 nan 8.370 nan 0.000 0.536 298 G N 1.497 110.460 108.800 0.272 0.000 2.462 298 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 298 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 298 G C 1.718 176.708 174.900 0.150 0.000 1.121 298 G CA 1.274 46.554 45.100 0.300 0.000 0.758 298 G HN 0.754 nan 8.290 nan 0.000 0.559 299 C N -1.481 117.856 119.300 0.061 0.000 2.432 299 C HA 0.143 4.603 4.460 0.000 0.000 0.282 299 C C 2.266 177.151 174.990 -0.175 0.000 1.388 299 C CA 0.019 58.932 59.018 -0.176 0.000 1.777 299 C CB -1.630 25.855 27.740 -0.426 0.000 1.882 299 C HN 0.461 nan 8.230 nan 0.000 0.520 300 Y N 1.985 122.365 120.300 0.133 0.000 2.632 300 Y HA -0.019 4.531 4.550 0.000 0.000 0.301 300 Y C 2.655 178.497 175.900 -0.097 0.000 1.172 300 Y CA 0.536 58.679 58.100 0.072 0.000 1.328 300 Y CB -0.256 38.263 38.460 0.099 0.000 1.016 300 Y HN 0.329 nan 8.280 nan 0.000 0.529 301 S N -0.079 115.670 115.700 0.082 0.000 2.442 301 S HA -0.168 4.302 4.470 0.000 0.000 0.236 301 S C 1.472 175.986 174.600 -0.143 0.000 1.007 301 S CA 1.141 59.357 58.200 0.027 0.000 0.965 301 S CB -0.279 63.000 63.200 0.131 0.000 0.773 301 S HN 0.542 nan 8.310 nan 0.000 0.504 302 F N 0.300 120.078 119.950 -0.287 0.000 2.298 302 F HA 0.218 4.745 4.527 0.000 0.000 0.282 302 F C 1.543 177.066 175.800 -0.463 0.000 1.045 302 F CA 0.037 57.785 58.000 -0.421 0.000 1.280 302 F CB -0.639 38.063 39.000 -0.495 0.000 1.114 302 F HN 0.144 nan 8.300 nan 0.000 0.546 303 W N 1.062 122.101 121.300 -0.435 0.000 2.342 303 W HA -0.199 4.461 4.660 0.000 0.000 0.297 303 W C 2.333 178.623 176.519 -0.382 0.000 1.213 303 W CA 1.015 58.086 57.345 -0.458 0.000 1.251 303 W CB -0.441 28.985 29.460 -0.056 0.000 1.136 303 W HN 0.092 nan 8.180 nan 0.000 0.526 304 Q N -0.159 119.495 119.800 -0.243 0.000 2.107 304 Q HA 0.044 4.384 4.340 0.000 0.000 0.195 304 Q C 2.478 177.924 176.000 -0.922 0.000 0.964 304 Q CA 1.384 56.859 55.803 -0.546 0.000 0.833 304 Q CB -1.193 27.092 28.738 -0.756 0.000 0.910 304 Q HN 0.288 nan 8.270 nan 0.000 0.465 305 A N 1.225 123.265 122.820 -1.299 0.000 1.972 305 A HA -0.068 4.252 4.320 0.000 0.000 0.219 305 A C 2.252 179.370 177.584 -0.776 0.000 1.169 305 A CA 1.671 52.918 52.037 -1.316 0.000 0.635 305 A CB -1.031 17.200 19.000 -1.281 0.000 0.810 305 A HN 0.446 nan 8.150 nan 0.000 0.446 306 G N -0.428 107.932 108.800 -0.734 0.000 2.498 306 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 306 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 306 G C 1.433 176.141 174.900 -0.321 0.000 1.119 306 G CA 0.883 45.593 45.100 -0.649 0.000 0.766 306 G HN 0.459 nan 8.290 nan 0.000 0.552 307 L N -0.079 120.992 121.223 -0.255 0.000 2.109 307 L HA 0.005 4.345 4.340 0.000 0.000 0.207 307 L C 2.653 179.453 176.870 -0.116 0.000 1.086 307 L CA 0.073 54.846 54.840 -0.112 0.000 0.760 307 L CB -0.248 41.780 42.059 -0.052 0.000 0.910 307 L HN 0.105 nan 8.230 nan 0.000 0.437 308 L N 0.036 121.168 121.223 -0.151 0.000 2.042 308 L HA -0.143 4.197 4.340 0.000 0.000 0.210 308 L C 0.062 176.842 176.870 -0.150 0.000 1.076 308 L CA 2.258 57.089 54.840 -0.015 0.000 0.749 308 L CB -2.571 39.623 42.059 0.225 0.000 0.893 308 L HN 0.156 nan 8.230 nan 0.000 0.432 309 P HA -0.120 nan 4.420 nan 0.000 0.216 309 P C 2.274 179.457 177.300 -0.195 0.000 1.153 309 P CA 1.024 63.619 63.100 -0.841 0.000 0.848 309 P CB 0.101 31.198 31.700 -1.005 0.000 0.787 310 L N -1.565 119.577 121.223 -0.134 0.000 2.046 310 L HA -0.174 4.166 4.340 0.000 0.000 0.208 310 L C 2.384 179.270 176.870 0.025 0.000 1.077 310 L CA 1.425 56.242 54.840 -0.038 0.000 0.747 310 L CB -0.965 41.054 42.059 -0.067 0.000 0.896 310 L HN -0.009 nan 8.230 nan 0.000 0.432 311 L N -1.330 119.919 121.223 0.043 0.000 2.156 311 L HA -0.213 4.127 4.340 0.000 0.000 0.208 311 L C 2.544 179.492 176.870 0.131 0.000 1.095 311 L CA 0.842 55.730 54.840 0.079 0.000 0.770 311 L CB -0.500 41.613 42.059 0.090 0.000 0.914 311 L HN 0.278 nan 8.230 nan 0.000 0.439 312 H N 0.123 119.274 119.070 0.135 0.000 2.293 312 H HA -0.206 4.350 4.556 0.000 0.000 0.300 312 H C 2.508 177.947 175.328 0.185 0.000 1.082 312 H CA 2.064 58.248 56.048 0.227 0.000 1.308 312 H CB 0.128 30.129 29.762 0.399 0.000 1.375 312 H HN 0.054 nan 8.280 nan 0.000 0.495 313 R N 0.128 120.793 120.500 0.276 0.000 2.083 313 R HA -0.173 4.167 4.340 0.000 0.000 0.237 313 R C 2.343 178.747 176.300 0.174 0.000 1.137 313 R CA 1.456 57.676 56.100 0.200 0.000 0.951 313 R CB -0.480 29.900 30.300 0.133 0.000 0.851 313 R HN 0.416 nan 8.270 nan 0.000 0.434 314 A N 1.010 123.900 122.820 0.116 0.000 1.877 314 A HA -0.105 4.215 4.320 0.000 0.000 0.216 314 A C 2.236 179.866 177.584 0.076 0.000 1.186 314 A CA 1.243 53.329 52.037 0.082 0.000 0.620 314 A CB -0.513 18.517 19.000 0.049 0.000 0.822 314 A HN 0.366 nan 8.150 nan 0.000 0.443 315 L N -1.259 120.004 121.223 0.066 0.000 2.141 315 L HA -0.156 4.184 4.340 0.000 0.000 0.209 315 L C 2.653 179.556 176.870 0.055 0.000 1.094 315 L CA 1.369 56.234 54.840 0.041 0.000 0.763 315 L CB -0.605 41.464 42.059 0.017 0.000 0.908 315 L HN 0.639 nan 8.230 nan 0.000 0.437 316 H N 0.440 119.495 119.070 -0.025 0.000 2.462 316 H HA -0.035 4.521 4.556 0.000 0.000 0.292 316 H C 2.025 177.369 175.328 0.028 0.000 1.049 316 H CA 1.185 57.232 56.048 -0.000 0.000 1.334 316 H CB 0.483 30.265 29.762 0.033 0.000 1.404 316 H HN 0.293 nan 8.280 nan 0.000 0.544 317 A N 0.864 123.740 122.820 0.093 0.000 2.015 317 A HA -0.112 4.208 4.320 0.000 0.000 0.219 317 A C 2.122 179.693 177.584 -0.021 0.000 1.163 317 A CA 1.019 53.079 52.037 0.037 0.000 0.646 317 A CB -0.284 18.766 19.000 0.082 0.000 0.806 317 A HN 0.567 nan 8.150 nan 0.000 0.448 318 Q N -0.815 118.978 119.800 -0.012 0.000 2.365 318 Q HA 0.274 4.614 4.340 0.000 0.000 0.203 318 Q C 0.663 176.636 176.000 -0.046 0.000 0.929 318 Q CA 0.151 55.943 55.803 -0.018 0.000 0.948 318 Q CB -0.009 28.729 28.738 0.001 0.000 1.043 318 Q HN 0.761 nan 8.270 nan 0.000 0.505 319 G N 2.647 111.385 108.800 -0.104 0.000 2.359 319 G HA2 -0.232 3.728 3.960 0.000 0.000 0.298 319 G HA3 -0.232 3.728 3.960 0.000 0.000 0.298 319 G C -0.688 174.173 174.900 -0.065 0.000 1.030 319 G CA 0.175 45.196 45.100 -0.132 0.000 1.149 319 G HN 0.359 nan 8.290 nan 0.000 0.512 320 D N 0.785 121.161 120.400 -0.041 0.000 2.295 320 D HA 0.299 4.939 4.640 0.000 0.000 0.248 320 D C -0.005 176.303 176.300 0.015 0.000 1.154 320 D CA -1.429 52.569 54.000 -0.003 0.000 0.857 320 D CB 1.394 42.198 40.800 0.007 0.000 1.117 320 D HN 0.226 nan 8.370 nan 0.000 0.468 321 P HA -0.008 nan 4.420 nan 0.000 0.221 321 P C 0.861 178.185 177.300 0.040 0.000 1.155 321 P CA 0.306 63.422 63.100 0.028 0.000 0.812 321 P CB 0.316 32.026 31.700 0.017 0.000 0.801 322 A N -0.121 122.720 122.820 0.036 0.000 2.206 322 A HA 0.094 4.414 4.320 0.000 0.000 0.211 322 A C 1.355 178.973 177.584 0.056 0.000 1.158 322 A CA -0.021 52.040 52.037 0.041 0.000 0.761 322 A CB -1.059 17.963 19.000 0.036 0.000 0.801 322 A HN 0.153 nan 8.150 nan 0.000 0.473 323 L N 0.912 122.171 121.223 0.061 0.000 2.490 323 L HA 0.059 4.399 4.340 0.000 0.000 0.274 323 L C 1.120 178.085 176.870 0.159 0.000 1.201 323 L CA -0.283 54.605 54.840 0.081 0.000 0.869 323 L CB 0.644 42.688 42.059 -0.026 0.000 1.123 323 L HN 0.288 nan 8.230 nan 0.000 0.484 324 S N 3.103 118.932 115.700 0.215 0.000 2.573 324 S HA 0.132 4.602 4.470 0.000 0.000 0.277 324 S C 0.895 175.549 174.600 0.089 0.000 1.346 324 S CA -0.298 57.962 58.200 0.101 0.000 1.034 324 S CB 0.540 63.749 63.200 0.015 0.000 0.879 324 S HN 0.618 nan 8.310 nan 0.000 0.528 325 M N 2.993 122.522 119.600 -0.120 0.000 2.333 325 M HA 0.113 4.593 4.480 0.000 0.000 0.257 325 M C 1.062 177.056 176.300 -0.510 0.000 1.078 325 M CA 0.049 55.277 55.300 -0.120 0.000 1.005 325 M CB 0.143 32.706 32.600 -0.061 0.000 1.444 325 M HN 0.801 nan 8.290 nan 0.000 0.496 326 S N -1.997 113.099 115.700 -1.007 0.000 2.648 326 S HA 0.210 4.680 4.470 0.000 0.000 0.270 326 S C 0.234 173.763 174.600 -1.784 0.000 1.082 326 S CA -0.447 56.986 58.200 -1.279 0.000 1.116 326 S CB 0.440 63.142 63.200 -0.831 0.000 1.040 326 S HN 0.486 nan 8.310 nan 0.000 0.572 327 H N -1.004 117.302 119.070 -1.273 0.000 2.821 327 H HA 0.521 5.077 4.556 0.000 0.000 0.373 327 H C -1.341 173.770 175.328 -0.360 0.000 1.165 327 H CA -1.020 54.540 56.048 -0.813 0.000 1.154 327 H CB 1.119 30.620 29.762 -0.434 0.000 1.765 327 H HN 0.285 nan 8.280 nan 0.000 0.549 328 W N 1.969 123.322 121.300 0.087 0.000 2.161 328 W HA 0.145 4.805 4.660 0.000 0.000 0.344 328 W C 0.864 177.418 176.519 0.058 0.000 1.262 328 W CA -0.645 56.791 57.345 0.152 0.000 1.270 328 W CB 0.604 30.107 29.460 0.072 0.000 1.126 328 W HN 0.391 nan 8.180 nan 0.000 0.598 329 M N 3.841 123.757 119.600 0.526 0.000 3.168 329 M HA 0.122 4.602 4.480 0.000 0.000 0.202 329 M C -1.130 175.404 176.300 0.390 0.000 1.310 329 M CA 0.383 55.897 55.300 0.356 0.000 1.302 329 M CB -0.816 31.983 32.600 0.332 0.000 1.484 329 M HN 0.347 nan 8.290 nan 0.000 0.434 330 F N -3.609 116.481 119.950 0.233 0.000 2.662 330 F HA 0.387 4.914 4.527 0.000 0.000 0.312 330 F C -0.797 175.080 175.800 0.128 0.000 1.113 330 F CA -1.460 56.668 58.000 0.214 0.000 0.951 330 F CB 0.729 39.961 39.000 0.386 0.000 1.344 330 F HN -0.076 nan 8.300 nan 0.000 0.462 331 H N 1.979 121.124 119.070 0.125 0.000 3.157 331 H HA 0.185 4.741 4.556 0.000 0.000 0.260 331 H C 0.794 176.066 175.328 -0.093 0.000 1.232 331 H CA 0.289 56.256 56.048 -0.135 0.000 1.488 331 H CB 0.815 30.445 29.762 -0.219 0.000 1.548 331 H HN 0.750 nan 8.280 nan 0.000 0.487 332 Q N 2.625 122.241 119.800 -0.306 0.000 2.170 332 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 332 Q C 2.015 178.045 176.000 0.050 0.000 0.976 332 Q CA 1.166 56.864 55.803 -0.175 0.000 0.858 332 Q CB 0.160 28.679 28.738 -0.366 0.000 0.907 332 Q HN 0.761 nan 8.270 nan 0.000 0.433 333 Q N 0.155 119.983 119.800 0.048 0.000 2.016 333 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 333 Q C 2.111 178.134 176.000 0.040 0.000 0.978 333 Q CA 1.301 57.133 55.803 0.049 0.000 0.833 333 Q CB -0.105 28.650 28.738 0.029 0.000 0.895 333 Q HN 0.395 nan 8.270 nan 0.000 0.427 334 A N 0.867 123.654 122.820 -0.056 0.000 1.908 334 A HA -0.202 4.118 4.320 0.000 0.000 0.218 334 A C 1.996 179.619 177.584 0.064 0.000 1.181 334 A CA 1.361 53.296 52.037 -0.169 0.000 0.627 334 A CB -0.775 17.943 19.000 -0.470 0.000 0.818 334 A HN 0.446 nan 8.150 nan 0.000 0.445 335 L N -0.143 121.186 121.223 0.176 0.000 2.017 335 L HA -0.216 4.124 4.340 0.000 0.000 0.208 335 L C 2.473 179.497 176.870 0.257 0.000 1.073 335 L CA 2.422 57.430 54.840 0.281 0.000 0.745 335 L CB -0.790 41.545 42.059 0.460 0.000 0.894 335 L HN 0.513 nan 8.230 nan 0.000 0.432 336 Q N -0.752 119.163 119.800 0.192 0.000 2.170 336 Q HA -0.235 4.105 4.340 0.000 0.000 0.203 336 Q C 2.091 178.147 176.000 0.094 0.000 0.976 336 Q CA 1.896 57.775 55.803 0.128 0.000 0.858 336 Q CB -0.092 28.691 28.738 0.075 0.000 0.907 336 Q HN 0.655 nan 8.270 nan 0.000 0.433 337 E N -0.387 119.859 120.200 0.078 0.000 2.072 337 E HA -0.193 4.157 4.350 0.000 0.000 0.190 337 E C 1.630 178.306 176.600 0.127 0.000 0.982 337 E CA 0.866 57.289 56.400 0.038 0.000 0.803 337 E CB -0.116 29.541 29.700 -0.072 0.000 0.755 337 E HN 0.333 nan 8.360 nan 0.000 0.453 338 Y N 1.583 121.948 120.300 0.110 0.000 2.097 338 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 338 Y C 1.947 177.917 175.900 0.116 0.000 1.152 338 Y CA 1.641 59.837 58.100 0.160 0.000 1.136 338 Y CB -0.242 38.298 38.460 0.134 0.000 0.975 338 Y HN -0.058 nan 8.280 nan 0.000 0.498 339 I N -0.260 120.360 120.570 0.083 0.000 2.163 339 I HA -0.361 3.809 4.170 0.000 0.000 0.243 339 I C 2.355 178.435 176.117 -0.061 0.000 1.085 339 I CA 1.669 62.963 61.300 -0.010 0.000 1.347 339 I CB -0.584 37.477 38.000 0.102 0.000 1.044 339 I HN 0.272 nan 8.210 nan 0.000 0.408 340 L N -0.458 120.765 121.223 -0.000 0.000 2.044 340 L HA -0.180 4.160 4.340 0.000 0.000 0.205 340 L C 2.622 179.499 176.870 0.011 0.000 1.075 340 L CA 1.435 56.284 54.840 0.015 0.000 0.747 340 L CB -0.357 41.721 42.059 0.031 0.000 0.903 340 L HN 0.235 nan 8.230 nan 0.000 0.435 341 M N -1.607 118.009 119.600 0.026 0.000 2.248 341 M HA -0.128 4.352 4.480 0.000 0.000 0.265 341 M C 2.168 178.447 176.300 -0.035 0.000 1.079 341 M CA 1.232 56.579 55.300 0.079 0.000 1.150 341 M CB -0.223 32.515 32.600 0.230 0.000 1.366 341 M HN 0.349 nan 8.290 nan 0.000 0.433 342 C N -1.218 117.970 119.300 -0.187 0.000 2.634 342 C HA 0.090 4.550 4.460 0.000 0.000 0.268 342 C C 2.036 176.795 174.990 -0.386 0.000 1.322 342 C CA -0.313 58.487 59.018 -0.362 0.000 1.737 342 C CB -0.677 26.685 27.740 -0.630 0.000 1.976 342 C HN 0.601 nan 8.230 nan 0.000 0.547 343 C N 0.715 119.811 119.300 -0.340 0.000 3.104 343 C HA 0.207 4.667 4.460 0.000 0.000 0.284 343 C C 0.568 175.475 174.990 -0.137 0.000 1.326 343 C CA -0.281 58.597 59.018 -0.233 0.000 1.725 343 C CB -1.676 25.943 27.740 -0.200 0.000 2.156 343 C HN 0.614 nan 8.230 nan 0.000 0.638 344 Q N 0.216 119.963 119.800 -0.087 0.000 2.245 344 Q HA 0.406 4.746 4.340 0.000 0.000 0.256 344 Q C -0.499 175.482 176.000 -0.032 0.000 0.942 344 Q CA -0.155 55.638 55.803 -0.016 0.000 0.896 344 Q CB 1.862 30.662 28.738 0.103 0.000 1.272 344 Q HN 0.442 nan 8.270 nan 0.000 0.442 345 C N 3.843 123.123 119.300 -0.035 0.000 2.347 345 C HA 0.344 4.804 4.460 0.000 0.000 0.353 345 C C -1.361 173.610 174.990 -0.032 0.000 1.273 345 C CA -1.903 57.070 59.018 -0.075 0.000 1.861 345 C CB 0.120 27.766 27.740 -0.157 0.000 2.420 345 C HN 0.736 nan 8.230 nan 0.000 0.542 346 P HA -0.116 nan 4.420 nan 0.000 0.216 346 P C 1.267 178.541 177.300 -0.044 0.000 1.150 346 P CA 2.239 65.313 63.100 -0.042 0.000 0.843 346 P CB 0.097 31.770 31.700 -0.045 0.000 0.787 347 A N -1.371 121.416 122.820 -0.054 0.000 2.209 347 A HA 0.416 4.736 4.320 0.000 0.000 0.212 347 A C 1.080 178.641 177.584 -0.038 0.000 1.158 347 A CA 1.006 53.018 52.037 -0.043 0.000 0.742 347 A CB -0.976 17.994 19.000 -0.051 0.000 0.790 347 A HN 0.341 nan 8.150 nan 0.000 0.472 348 G N -3.093 105.679 108.800 -0.047 0.000 2.576 348 G HA2 0.542 4.502 3.960 0.000 0.000 0.686 348 G HA3 0.542 4.502 3.960 0.000 0.000 0.686 348 G C 0.337 175.091 174.900 -0.244 0.000 1.242 348 G CA -0.193 44.938 45.100 0.052 0.000 0.819 348 G HN 2.400 nan 8.290 nan 0.000 0.655 349 G N -1.206 107.540 108.800 -0.091 0.000 2.692 349 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 349 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 349 G C -0.597 174.097 174.900 -0.343 0.000 1.243 349 G CA 0.128 44.946 45.100 -0.471 0.000 0.782 349 G HN 1.643 nan 8.290 nan 0.000 0.625 350 L N 0.336 121.390 121.223 -0.282 0.000 2.271 350 L HA 0.991 5.331 4.340 0.000 0.000 0.265 350 L C 0.454 177.242 176.870 -0.137 0.000 1.013 350 L CA -0.946 53.767 54.840 -0.211 0.000 0.820 350 L CB 1.802 43.731 42.059 -0.217 0.000 1.352 350 L HN 1.107 nan 8.230 nan 0.000 0.443 351 L N -3.527 117.613 121.223 -0.138 0.000 2.654 351 L HA 0.670 5.010 4.340 0.000 0.000 0.257 351 L C 0.293 176.993 176.870 -0.283 0.000 1.093 351 L CA -0.681 54.023 54.840 -0.227 0.000 0.903 351 L CB 0.369 42.293 42.059 -0.226 0.000 1.520 351 L HN 0.425 nan 8.230 nan 0.000 0.402 352 D N 0.286 120.336 120.400 -0.583 0.000 2.106 352 D HA -0.099 4.541 4.640 0.000 0.000 0.194 352 D C 0.045 176.327 176.300 -0.030 0.000 0.988 352 D CA 2.494 56.272 54.000 -0.370 0.000 0.845 352 D CB 0.300 40.858 40.800 -0.404 0.000 0.990 352 D HN 0.732 nan 8.370 nan 0.000 0.448 353 K N -1.821 118.552 120.400 -0.045 0.000 2.533 353 K HA 0.566 4.886 4.320 0.000 0.000 0.284 353 K C -2.976 173.594 176.600 -0.049 0.000 1.025 353 K CA -1.778 54.537 56.287 0.046 0.000 0.900 353 K CB 1.450 34.026 32.500 0.127 0.000 1.519 353 K HN -0.253 nan 8.250 nan 0.000 0.432 354 P HA 0.024 nan 4.420 nan 0.000 0.265 354 P C 0.440 177.705 177.300 -0.059 0.000 1.193 354 P CA 1.602 64.654 63.100 -0.080 0.000 0.765 354 P CB 0.555 32.203 31.700 -0.086 0.000 0.823 355 G N 1.317 110.077 108.800 -0.067 0.000 2.213 355 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 355 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 355 G C 0.188 175.052 174.900 -0.060 0.000 0.991 355 G CA -0.266 44.801 45.100 -0.054 0.000 0.629 355 G HN 0.475 nan 8.290 nan 0.000 0.517 356 K N 0.960 121.313 120.400 -0.079 0.000 2.090 356 K HA 0.659 4.979 4.320 0.000 0.000 0.249 356 K C 0.214 176.749 176.600 -0.107 0.000 0.995 356 K CA -0.306 55.924 56.287 -0.096 0.000 0.914 356 K CB 1.310 33.727 32.500 -0.138 0.000 1.057 356 K HN 0.152 nan 8.250 nan 0.000 0.462 357 S N 1.203 116.842 115.700 -0.101 0.000 2.585 357 S HA 0.226 4.696 4.470 0.000 0.000 0.277 357 S C 0.187 174.716 174.600 -0.117 0.000 1.241 357 S CA -0.790 57.352 58.200 -0.097 0.000 1.041 357 S CB 0.865 64.022 63.200 -0.072 0.000 0.987 357 S HN 0.483 nan 8.310 nan 0.000 0.512 358 R N 1.232 121.650 120.500 -0.137 0.000 2.641 358 R HA 0.420 4.760 4.340 0.000 0.000 0.269 358 R C -1.013 175.242 176.300 -0.076 0.000 1.074 358 R CA -0.342 55.660 56.100 -0.162 0.000 1.133 358 R CB -0.140 29.968 30.300 -0.319 0.000 1.029 358 R HN 0.751 nan 8.270 nan 0.000 0.488 359 D N 0.197 120.592 120.400 -0.008 0.000 2.623 359 D HA 0.142 4.782 4.640 0.000 0.000 0.241 359 D C -0.296 176.029 176.300 0.042 0.000 1.241 359 D CA -0.870 53.160 54.000 0.049 0.000 0.788 359 D CB 0.355 41.235 40.800 0.134 0.000 1.413 359 D HN 0.389 nan 8.370 nan 0.000 0.429 360 F N -0.661 119.465 119.950 0.295 0.000 2.269 360 F HA -0.076 4.451 4.527 0.000 0.000 0.301 360 F C 1.862 177.557 175.800 -0.176 0.000 1.082 360 F CA 0.583 58.668 58.000 0.141 0.000 1.360 360 F CB -0.298 38.843 39.000 0.236 0.000 1.041 360 F HN 0.465 nan 8.300 nan 0.000 0.512 361 Y N 0.539 120.514 120.300 -0.540 0.000 2.133 361 Y HA -0.257 4.293 4.550 0.000 0.000 0.287 361 Y C 2.430 178.027 175.900 -0.505 0.000 1.134 361 Y CA 1.927 59.341 58.100 -1.143 0.000 1.133 361 Y CB -1.026 36.732 38.460 -1.169 0.000 0.987 361 Y HN 0.037 nan 8.280 nan 0.000 0.502 362 H N -0.932 117.934 119.070 -0.340 0.000 2.423 362 H HA -0.092 4.464 4.556 0.000 0.000 0.297 362 H C 2.122 177.291 175.328 -0.264 0.000 1.075 362 H CA 1.931 57.784 56.048 -0.326 0.000 1.342 362 H CB -0.169 29.513 29.762 -0.133 0.000 1.395 362 H HN 0.334 nan 8.280 nan 0.000 0.530 363 T N -0.539 113.963 114.554 -0.087 0.000 2.708 363 T HA -0.247 4.103 4.350 0.000 0.000 0.266 363 T C 2.350 176.930 174.700 -0.201 0.000 1.037 363 T CA 1.301 63.341 62.100 -0.100 0.000 1.146 363 T CB -0.764 68.144 68.868 0.067 0.000 0.865 363 T HN 0.572 nan 8.240 nan 0.000 0.435 364 C N 0.775 119.902 119.300 -0.287 0.000 2.413 364 C HA -0.135 4.325 4.460 0.000 0.000 0.276 364 C C 2.371 176.955 174.990 -0.675 0.000 1.236 364 C CA 0.618 59.355 59.018 -0.470 0.000 1.735 364 C CB -1.501 25.907 27.740 -0.554 0.000 2.031 364 C HN 0.641 nan 8.230 nan 0.000 0.474 365 Y N -0.261 119.759 120.300 -0.466 0.000 2.395 365 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 365 Y C 2.827 178.561 175.900 -0.278 0.000 1.123 365 Y CA 1.299 59.105 58.100 -0.491 0.000 1.227 365 Y CB -0.584 37.412 38.460 -0.773 0.000 1.012 365 Y HN 0.399 nan 8.280 nan 0.000 0.552 366 C N -0.286 118.940 119.300 -0.124 0.000 2.466 366 C HA -0.101 4.359 4.460 0.000 0.000 0.278 366 C C 2.681 177.637 174.990 -0.056 0.000 1.288 366 C CA 0.705 59.699 59.018 -0.041 0.000 1.722 366 C CB -1.146 26.567 27.740 -0.044 0.000 2.017 366 C HN 0.523 nan 8.230 nan 0.000 0.488 367 L N 0.434 121.581 121.223 -0.127 0.000 2.046 367 L HA -0.147 4.193 4.340 0.000 0.000 0.208 367 L C 2.684 179.501 176.870 -0.088 0.000 1.077 367 L CA 1.452 56.224 54.840 -0.112 0.000 0.747 367 L CB -0.709 41.252 42.059 -0.163 0.000 0.896 367 L HN 0.306 nan 8.230 nan 0.000 0.432 368 S N -0.022 115.586 115.700 -0.153 0.000 2.368 368 S HA -0.143 4.327 4.470 0.000 0.000 0.225 368 S C 1.937 176.604 174.600 0.112 0.000 1.030 368 S CA 1.346 59.496 58.200 -0.083 0.000 0.999 368 S CB -0.531 62.444 63.200 -0.375 0.000 0.844 368 S HN 0.621 nan 8.310 nan 0.000 0.459 369 G N 0.973 109.842 108.800 0.116 0.000 2.484 369 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 369 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 369 G C 1.335 176.324 174.900 0.148 0.000 1.130 369 G CA 0.421 45.612 45.100 0.152 0.000 0.784 369 G HN 0.393 nan 8.290 nan 0.000 0.543 370 L N 0.995 122.282 121.223 0.106 0.000 2.027 370 L HA 0.072 4.412 4.340 0.000 0.000 0.206 370 L C 2.868 179.793 176.870 0.091 0.000 1.074 370 L CA 2.342 57.242 54.840 0.099 0.000 0.745 370 L CB -0.871 41.221 42.059 0.055 0.000 0.898 370 L HN 0.201 nan 8.230 nan 0.000 0.433 371 S N -0.593 115.163 115.700 0.094 0.000 2.370 371 S HA -0.194 4.276 4.470 0.000 0.000 0.226 371 S C 2.080 176.802 174.600 0.204 0.000 1.033 371 S CA 1.743 60.017 58.200 0.123 0.000 1.011 371 S CB -0.440 62.878 63.200 0.196 0.000 0.852 371 S HN 0.483 nan 8.310 nan 0.000 0.457 372 I N 1.365 122.093 120.570 0.263 0.000 2.286 372 I HA -0.170 4.000 4.170 0.000 0.000 0.248 372 I C 2.716 179.125 176.117 0.487 0.000 1.115 372 I CA 1.192 62.697 61.300 0.342 0.000 1.392 372 I CB -0.643 37.479 38.000 0.205 0.000 1.065 372 I HN 0.395 nan 8.210 nan 0.000 0.418 373 A N 0.079 123.137 122.820 0.397 0.000 1.968 373 A HA -0.192 4.128 4.320 0.000 0.000 0.217 373 A C 2.186 179.865 177.584 0.158 0.000 1.169 373 A CA 1.205 53.487 52.037 0.409 0.000 0.638 373 A CB -0.354 18.863 19.000 0.362 0.000 0.812 373 A HN 0.479 nan 8.150 nan 0.000 0.446 374 Q N -0.967 118.832 119.800 -0.001 0.000 2.269 374 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 374 Q C -0.269 175.566 176.000 -0.275 0.000 0.946 374 Q CA 0.519 56.177 55.803 -0.241 0.000 0.877 374 Q CB 0.174 28.613 28.738 -0.498 0.000 0.963 374 Q HN 0.693 nan 8.270 nan 0.000 0.472 375 H N -0.641 118.546 119.070 0.194 0.000 2.551 375 H HA 0.239 4.795 4.556 0.000 0.000 0.321 375 H C -1.424 174.010 175.328 0.177 0.000 1.028 375 H CA -0.688 55.457 56.048 0.161 0.000 1.215 375 H CB 0.469 30.334 29.762 0.171 0.000 1.414 375 H HN 0.035 nan 8.280 nan 0.000 0.480 376 F N 1.839 121.699 119.950 -0.151 0.000 2.470 376 F HA 0.667 5.194 4.527 0.000 0.000 0.329 376 F C -0.154 175.427 175.800 -0.365 0.000 1.072 376 F CA -0.292 57.295 58.000 -0.689 0.000 0.989 376 F CB 1.965 40.391 39.000 -0.957 0.000 1.193 376 F HN 0.593 nan 8.300 nan 0.000 0.481 377 G N 1.641 109.450 108.800 -1.652 0.000 2.750 377 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 377 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 377 G C -1.881 172.380 174.900 -1.065 0.000 1.412 377 G CA -0.626 43.929 45.100 -0.908 0.000 1.078 377 G HN 0.759 nan 8.290 nan 0.000 0.573 378 S N 1.126 116.470 115.700 -0.593 0.000 2.592 378 S HA 0.572 5.042 4.470 0.000 0.000 0.151 378 S C 0.959 175.467 174.600 -0.153 0.000 1.280 378 S CA 0.881 58.875 58.200 -0.345 0.000 1.187 378 S CB -0.441 62.654 63.200 -0.176 0.000 1.471 378 S HN 2.664 nan 8.310 nan 0.000 0.409 379 G N 3.082 111.813 108.800 -0.116 0.000 3.226 379 G HA2 -0.205 3.755 3.960 0.000 0.000 0.270 379 G HA3 -0.205 3.755 3.960 0.000 0.000 0.270 379 G C 0.985 175.882 174.900 -0.004 0.000 1.592 379 G CA 0.190 45.277 45.100 -0.021 0.000 1.055 379 G HN 1.618 nan 8.290 nan 0.000 0.582 380 A N 0.083 122.915 122.820 0.020 0.000 2.267 380 A HA 0.624 4.944 4.320 0.000 0.000 0.213 380 A C 1.210 178.807 177.584 0.022 0.000 1.192 380 A CA 1.143 53.193 52.037 0.022 0.000 0.851 380 A CB -0.113 18.905 19.000 0.031 0.000 0.881 380 A HN 0.520 nan 8.150 nan 0.000 0.494 381 M N 0.906 120.528 119.600 0.036 0.000 2.185 381 M HA 0.412 4.892 4.480 0.000 0.000 0.357 381 M C -1.020 175.328 176.300 0.080 0.000 1.260 381 M CA -0.095 55.257 55.300 0.087 0.000 1.124 381 M CB 0.745 33.470 32.600 0.209 0.000 1.600 381 M HN -0.029 nan 8.290 nan 0.000 0.467 382 L N 4.533 125.823 121.223 0.112 0.000 2.568 382 L HA 0.263 4.603 4.340 0.000 0.000 0.262 382 L C -1.126 175.858 176.870 0.191 0.000 0.980 382 L CA -0.150 54.758 54.840 0.113 0.000 0.882 382 L CB 0.868 42.954 42.059 0.045 0.000 1.198 382 L HN 0.718 nan 8.230 nan 0.000 0.425 383 H N 1.994 121.136 119.070 0.120 0.000 2.762 383 H HA 0.528 5.084 4.556 0.000 0.000 0.310 383 H C -0.904 174.439 175.328 0.025 0.000 1.004 383 H CA -0.429 55.612 56.048 -0.012 0.000 1.267 383 H CB 0.991 30.609 29.762 -0.239 0.000 1.437 383 H HN 0.401 nan 8.280 nan 0.000 0.498 384 D N 2.849 123.280 120.400 0.052 0.000 2.329 384 D HA 0.363 5.003 4.640 0.000 0.000 0.246 384 D C -0.363 175.786 176.300 -0.251 0.000 1.111 384 D CA -0.230 53.749 54.000 -0.035 0.000 0.941 384 D CB 1.661 42.535 40.800 0.123 0.000 1.169 384 D HN 0.245 nan 8.370 nan 0.000 0.441 385 V N 1.751 121.544 119.914 -0.201 0.000 2.568 385 V HA 0.170 4.290 4.120 0.000 0.000 0.276 385 V C -0.684 175.344 176.094 -0.111 0.000 1.002 385 V CA -0.729 61.464 62.300 -0.177 0.000 0.879 385 V CB 1.629 33.316 31.823 -0.227 0.000 1.040 385 V HN 0.261 nan 8.190 nan 0.000 0.457 386 V N 5.374 125.247 119.914 -0.068 0.000 2.328 386 V HA 0.481 4.601 4.120 0.000 0.000 0.278 386 V C 0.305 176.379 176.094 -0.035 0.000 1.021 386 V CA -0.446 61.824 62.300 -0.050 0.000 0.838 386 V CB 1.531 33.339 31.823 -0.026 0.000 0.999 386 V HN 0.670 nan 8.190 nan 0.000 0.447 387 M N 3.200 122.780 119.600 -0.032 0.000 2.255 387 M HA 0.560 5.040 4.480 0.000 0.000 0.336 387 M C 1.004 177.289 176.300 -0.025 0.000 1.135 387 M CA 0.783 56.065 55.300 -0.031 0.000 1.145 387 M CB 0.704 33.287 32.600 -0.029 0.000 1.473 387 M HN 0.956 nan 8.290 nan 0.000 0.462 388 G N 1.036 109.816 108.800 -0.034 0.000 2.642 388 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 388 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 388 G C -0.347 174.542 174.900 -0.019 0.000 1.338 388 G CA -0.356 44.726 45.100 -0.029 0.000 0.883 388 G HN 1.197 nan 8.290 nan 0.000 0.570 389 V N -0.970 118.936 119.914 -0.012 0.000 2.540 389 V HA 0.436 4.556 4.120 0.000 0.000 0.297 389 V C -0.038 176.055 176.094 -0.001 0.000 1.024 389 V CA 0.055 62.351 62.300 -0.007 0.000 1.105 389 V CB 0.927 32.747 31.823 -0.005 0.000 0.938 389 V HN 0.803 nan 8.190 nan 0.000 0.482 390 P HA -0.142 nan 4.420 nan 0.000 0.227 390 P C 0.794 178.102 177.300 0.014 0.000 1.145 390 P CA 1.187 64.292 63.100 0.008 0.000 0.769 390 P CB 0.278 31.984 31.700 0.009 0.000 0.769 391 E N -0.335 119.870 120.200 0.009 0.000 2.511 391 E HA -0.036 4.314 4.350 0.000 0.000 0.196 391 E C 1.488 178.099 176.600 0.018 0.000 1.066 391 E CA 0.394 56.800 56.400 0.011 0.000 0.871 391 E CB -0.941 28.760 29.700 0.003 0.000 0.863 391 E HN 0.478 nan 8.360 nan 0.000 0.520 392 N N -0.180 118.531 118.700 0.018 0.000 2.457 392 N HA -0.033 4.707 4.740 0.000 0.000 0.180 392 N C 0.139 175.665 175.510 0.026 0.000 1.050 392 N CA -0.165 52.898 53.050 0.022 0.000 0.906 392 N CB 0.486 38.981 38.487 0.013 0.000 0.968 392 N HN 0.008 nan 8.380 nan 0.000 0.445 393 V N 2.268 122.202 119.914 0.033 0.000 2.585 393 V HA 0.094 4.214 4.120 0.000 0.000 0.296 393 V C -0.144 176.006 176.094 0.094 0.000 1.035 393 V CA 0.264 62.598 62.300 0.057 0.000 1.084 393 V CB 0.182 32.064 31.823 0.098 0.000 0.953 393 V HN 0.070 nan 8.190 nan 0.000 0.483 394 L N 5.466 126.768 121.223 0.131 0.000 2.304 394 L HA 0.550 4.890 4.340 0.000 0.000 0.268 394 L C -0.079 176.947 176.870 0.259 0.000 1.010 394 L CA -1.035 53.891 54.840 0.144 0.000 0.813 394 L CB 1.509 43.623 42.059 0.092 0.000 1.315 394 L HN 0.454 nan 8.230 nan 0.000 0.445 395 Q N 2.234 122.119 119.800 0.140 0.000 2.361 395 Q HA 0.179 4.519 4.340 0.000 0.000 0.276 395 Q C -2.227 173.864 176.000 0.152 0.000 1.022 395 Q CA -1.475 54.389 55.803 0.102 0.000 0.898 395 Q CB 0.227 28.994 28.738 0.048 0.000 1.246 395 Q HN 0.237 nan 8.270 nan 0.000 0.410 396 P HA 0.055 nan 4.420 nan 0.000 0.274 396 P C -0.479 176.935 177.300 0.190 0.000 1.237 396 P CA -0.170 63.009 63.100 0.131 0.000 0.793 396 P CB 0.898 32.545 31.700 -0.088 0.000 0.977 397 T N 0.422 115.130 114.554 0.256 0.000 2.861 397 T HA 0.171 4.521 4.350 0.000 0.000 0.287 397 T C -0.614 174.275 174.700 0.315 0.000 1.003 397 T CA -0.477 61.803 62.100 0.299 0.000 0.977 397 T CB 0.177 69.237 68.868 0.321 0.000 0.996 397 T HN 0.371 nan 8.240 nan 0.000 0.448 398 H N 6.714 125.944 119.070 0.268 0.000 2.899 398 H HA 0.197 4.753 4.556 0.000 0.000 0.303 398 H C -1.552 173.985 175.328 0.348 0.000 1.042 398 H CA -1.626 54.595 56.048 0.288 0.000 1.479 398 H CB 1.718 31.676 29.762 0.327 0.000 1.493 398 H HN 0.445 nan 8.280 nan 0.000 0.534 399 P HA -0.139 nan 4.420 nan 0.000 0.223 399 P C 1.238 178.903 177.300 0.607 0.000 1.144 399 P CA 0.580 63.925 63.100 0.408 0.000 0.783 399 P CB 0.616 32.374 31.700 0.096 0.000 0.771 400 V N -1.650 118.642 119.914 0.630 0.000 2.436 400 V HA -0.100 4.020 4.120 0.000 0.000 0.240 400 V C 2.281 178.613 176.094 0.395 0.000 1.040 400 V CA 1.449 63.941 62.300 0.321 0.000 1.052 400 V CB -1.183 30.599 31.823 -0.068 0.000 0.707 400 V HN -0.038 nan 8.190 nan 0.000 0.469 401 Y N -0.401 120.208 120.300 0.516 0.000 2.503 401 Y HA 0.215 4.765 4.550 0.000 0.000 0.278 401 Y C 1.426 177.546 175.900 0.367 0.000 1.111 401 Y CA 0.400 58.724 58.100 0.374 0.000 1.270 401 Y CB -0.030 38.454 38.460 0.040 0.000 1.063 401 Y HN 0.388 nan 8.280 nan 0.000 0.548 402 N N 0.850 119.848 118.700 0.496 0.000 2.756 402 N HA -0.196 4.544 4.740 0.000 0.000 0.248 402 N C -0.937 174.483 175.510 -0.151 0.000 1.062 402 N CA 0.915 54.047 53.050 0.136 0.000 0.696 402 N CB -1.456 36.924 38.487 -0.178 0.000 0.946 402 N HN 0.620 nan 8.380 nan 0.000 0.548 403 I N -4.236 116.398 120.570 0.107 0.000 3.095 403 I HA 0.746 4.916 4.170 0.000 0.000 0.310 403 I C 0.961 177.240 176.117 0.270 0.000 1.196 403 I CA -1.028 60.344 61.300 0.121 0.000 0.985 403 I CB 1.588 39.648 38.000 0.100 0.000 1.250 403 I HN 0.016 nan 8.210 nan 0.000 0.446 404 G N 2.566 111.524 108.800 0.263 0.000 2.321 404 G HA2 0.253 4.213 3.960 0.000 0.000 0.237 404 G HA3 0.253 4.213 3.960 0.000 0.000 0.237 404 G C -1.949 173.079 174.900 0.212 0.000 1.282 404 G CA -0.648 44.582 45.100 0.218 0.000 0.886 404 G HN 0.609 nan 8.290 nan 0.000 0.528 405 P HA -0.159 nan 4.420 nan 0.000 0.216 405 P C 1.610 179.018 177.300 0.180 0.000 1.150 405 P CA 1.653 64.915 63.100 0.270 0.000 0.843 405 P CB 0.179 31.994 31.700 0.192 0.000 0.787 406 D N -0.628 119.847 120.400 0.125 0.000 2.144 406 D HA -0.171 4.469 4.640 0.000 0.000 0.200 406 D C 1.431 177.781 176.300 0.084 0.000 0.978 406 D CA 1.113 55.167 54.000 0.091 0.000 0.833 406 D CB -0.572 40.269 40.800 0.069 0.000 0.961 406 D HN 0.120 nan 8.370 nan 0.000 0.470 407 K N 0.904 121.357 120.400 0.088 0.000 2.097 407 K HA -0.031 4.289 4.320 0.000 0.000 0.206 407 K C 2.504 179.127 176.600 0.039 0.000 1.049 407 K CA 0.326 56.659 56.287 0.076 0.000 0.933 407 K CB -0.650 31.895 32.500 0.075 0.000 0.717 407 K HN 0.187 nan 8.250 nan 0.000 0.442 408 V N 1.863 121.781 119.914 0.006 0.000 2.270 408 V HA -0.202 3.918 4.120 0.000 0.000 0.245 408 V C 2.396 178.459 176.094 -0.051 0.000 1.043 408 V CA 1.453 63.679 62.300 -0.122 0.000 1.014 408 V CB -0.389 31.328 31.823 -0.177 0.000 0.645 408 V HN 0.167 nan 8.190 nan 0.000 0.447 409 I N -0.283 120.306 120.570 0.033 0.000 2.226 409 I HA -0.324 3.846 4.170 0.000 0.000 0.245 409 I C 2.669 178.804 176.117 0.030 0.000 1.100 409 I CA 1.899 63.225 61.300 0.043 0.000 1.374 409 I CB -0.415 37.626 38.000 0.067 0.000 1.057 409 I HN 0.396 nan 8.210 nan 0.000 0.413 410 Q N 0.899 120.727 119.800 0.047 0.000 2.084 410 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 410 Q C 2.322 178.333 176.000 0.019 0.000 0.978 410 Q CA 1.977 57.817 55.803 0.062 0.000 0.844 410 Q CB -0.055 28.750 28.738 0.111 0.000 0.898 410 Q HN 0.562 nan 8.270 nan 0.000 0.426 411 A N 0.283 123.120 122.820 0.028 0.000 1.855 411 A HA -0.177 4.143 4.320 0.000 0.000 0.215 411 A C 2.287 179.880 177.584 0.015 0.000 1.191 411 A CA 2.047 54.058 52.037 -0.043 0.000 0.613 411 A CB -1.252 17.819 19.000 0.119 0.000 0.829 411 A HN 0.656 nan 8.150 nan 0.000 0.442 412 T N -3.105 111.451 114.554 0.004 0.000 2.746 412 T HA -0.150 4.200 4.350 0.000 0.000 0.267 412 T C 1.798 176.506 174.700 0.014 0.000 1.039 412 T CA 2.232 64.345 62.100 0.022 0.000 1.142 412 T CB -1.098 67.759 68.868 -0.019 0.000 0.866 412 T HN 0.292 nan 8.240 nan 0.000 0.444 413 T N 0.666 115.213 114.554 -0.012 0.000 2.788 413 T HA -0.089 4.261 4.350 0.000 0.000 0.268 413 T C 1.659 176.308 174.700 -0.085 0.000 1.044 413 T CA 1.751 63.834 62.100 -0.029 0.000 1.139 413 T CB -0.520 68.341 68.868 -0.011 0.000 0.867 413 T HN 0.802 nan 8.240 nan 0.000 0.454 414 H N 0.271 119.184 119.070 -0.262 0.000 2.276 414 H HA 0.029 4.585 4.556 0.000 0.000 0.301 414 H C 1.709 176.789 175.328 -0.413 0.000 1.073 414 H CA 1.564 57.345 56.048 -0.444 0.000 1.311 414 H CB -0.565 28.643 29.762 -0.923 0.000 1.379 414 H HN 0.376 nan 8.280 nan 0.000 0.494 415 F N 0.173 119.973 119.950 -0.250 0.000 2.408 415 F HA -0.058 4.469 4.527 0.000 0.000 0.300 415 F C 2.029 177.718 175.800 -0.185 0.000 1.090 415 F CA 0.429 58.304 58.000 -0.209 0.000 1.427 415 F CB -0.077 38.866 39.000 -0.095 0.000 1.070 415 F HN 0.183 nan 8.300 nan 0.000 0.549 416 L N -0.424 120.784 121.223 -0.025 0.000 2.551 416 L HA -0.140 4.200 4.340 0.000 0.000 0.228 416 L C 1.881 178.702 176.870 -0.081 0.000 1.153 416 L CA 0.732 55.553 54.840 -0.032 0.000 0.851 416 L CB -0.406 41.639 42.059 -0.023 0.000 0.959 416 L HN 0.228 nan 8.230 nan 0.000 0.451 417 Q N -0.340 119.357 119.800 -0.171 0.000 2.389 417 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 417 Q C 0.063 175.984 176.000 -0.132 0.000 0.944 417 Q CA 0.675 56.372 55.803 -0.177 0.000 0.908 417 Q CB 0.306 28.868 28.738 -0.293 0.000 1.002 417 Q HN 0.238 nan 8.270 nan 0.000 0.493 418 K N 1.112 121.447 120.400 -0.109 0.000 2.123 418 K HA 0.298 4.619 4.320 0.000 0.000 0.259 418 K C -2.438 174.149 176.600 -0.022 0.000 0.960 418 K CA -2.134 54.124 56.287 -0.047 0.000 0.872 418 K CB 0.893 33.398 32.500 0.008 0.000 1.079 418 K HN -0.132 nan 8.250 nan 0.000 0.440 419 P HA 0.185 nan 4.420 nan 0.000 0.283 419 P C -0.617 176.664 177.300 -0.031 0.000 1.271 419 P CA -0.664 62.421 63.100 -0.024 0.000 0.841 419 P CB 0.874 32.557 31.700 -0.027 0.000 1.122 420 V N 3.089 122.978 119.914 -0.041 0.000 2.485 420 V HA 0.031 4.151 4.120 0.000 0.000 0.287 420 V C -1.771 174.248 176.094 -0.124 0.000 1.022 420 V CA -0.757 61.502 62.300 -0.069 0.000 1.067 420 V CB -0.743 31.046 31.823 -0.056 0.000 0.967 420 V HN 0.564 nan 8.190 nan 0.000 0.479 421 P HA 0.004 nan 4.420 nan 0.000 0.256 421 P C 0.967 177.992 177.300 -0.459 0.000 1.173 421 P CA 0.663 63.580 63.100 -0.305 0.000 0.768 421 P CB 0.495 31.961 31.700 -0.390 0.000 0.758 422 G N 2.594 111.234 108.800 -0.267 0.000 2.603 422 G HA2 0.128 4.088 3.960 0.000 0.000 0.214 422 G HA3 0.128 4.088 3.960 0.000 0.000 0.214 422 G C 0.198 175.059 174.900 -0.065 0.000 1.140 422 G CA -0.027 44.967 45.100 -0.176 0.000 0.800 422 G HN 0.556 nan 8.290 nan 0.000 0.533 423 F N 0.000 119.955 119.950 0.009 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 423 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574