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 3f9g_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSAX XXSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQCS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 2 G C 0.000 175.035 174.900 0.225 0.000 0.946 2 G CA 0.000 45.183 45.100 0.138 0.000 0.502 3 F N 1.728 121.705 119.950 0.045 0.000 2.615 3 F HA 0.784 5.320 4.527 0.014 0.000 0.312 3 F C -0.768 175.096 175.800 0.107 0.000 1.119 3 F CA -0.996 57.017 58.000 0.022 0.000 0.979 3 F CB 2.184 41.156 39.000 -0.048 0.000 1.266 3 F HN 0.446 nan 8.300 nan 0.000 0.444 4 R N 3.534 123.865 120.500 -0.282 0.000 2.494 4 R HA 0.298 4.645 4.340 0.011 0.000 0.305 4 R C -0.893 175.451 176.300 0.074 0.000 0.959 4 R CA -0.895 55.174 56.100 -0.052 0.000 0.864 4 R CB 1.565 31.806 30.300 -0.097 0.000 1.159 4 R HN 0.525 nan 8.270 nan 0.000 0.446 5 K N 4.625 125.161 120.400 0.227 0.000 2.155 5 K HA 0.187 4.514 4.320 0.011 0.000 0.240 5 K C -0.393 176.182 176.600 -0.042 0.000 1.193 5 K CA 0.120 56.478 56.287 0.119 0.000 1.104 5 K CB 0.113 32.562 32.500 -0.085 0.000 1.558 5 K HN 0.539 nan 8.250 nan 0.000 0.313 6 M N 2.718 122.281 119.600 -0.063 0.000 2.200 6 M HA 0.153 4.640 4.480 0.011 0.000 0.355 6 M C 0.291 176.451 176.300 -0.233 0.000 1.283 6 M CA -0.277 54.944 55.300 -0.132 0.000 1.124 6 M CB 1.306 33.816 32.600 -0.150 0.000 1.625 6 M HN 0.448 nan 8.290 nan 0.000 0.463 7 A N 3.467 126.179 122.820 -0.181 0.000 2.304 7 A HA 0.638 4.964 4.320 0.011 0.000 0.271 7 A C -0.561 176.906 177.584 -0.195 0.000 1.091 7 A CA -0.535 51.374 52.037 -0.214 0.000 0.812 7 A CB 0.285 19.231 19.000 -0.090 0.000 1.056 7 A HN 0.669 nan 8.150 nan 0.000 0.489 8 F N 0.813 120.740 119.950 -0.038 0.000 2.496 8 F HA 0.310 4.842 4.527 0.009 0.000 0.344 8 F C -1.561 174.315 175.800 0.127 0.000 1.155 8 F CA -1.172 56.860 58.000 0.053 0.000 1.302 8 F CB -0.216 38.846 39.000 0.103 0.000 1.159 8 F HN 0.326 nan 8.300 nan 0.000 0.595 9 P HA -0.015 nan 4.420 nan 0.000 0.264 9 P C 0.066 177.526 177.300 0.268 0.000 1.183 9 P CA 0.343 63.578 63.100 0.224 0.000 0.763 9 P CB 0.497 32.295 31.700 0.164 0.000 0.807 10 S N 0.723 116.549 115.700 0.211 0.000 2.540 10 S HA 0.121 4.598 4.470 0.011 0.000 0.218 10 S C 1.935 176.577 174.600 0.071 0.000 0.977 10 S CA 0.253 58.573 58.200 0.200 0.000 0.918 10 S CB -0.462 62.881 63.200 0.239 0.000 0.806 10 S HN 0.473 nan 8.310 nan 0.000 0.496 11 G N 2.802 111.638 108.800 0.060 0.000 2.440 11 G HA2 -0.194 3.773 3.960 0.011 0.000 0.218 11 G HA3 -0.194 3.773 3.960 0.011 0.000 0.218 11 G C 1.470 176.364 174.900 -0.010 0.000 1.154 11 G CA 0.698 45.816 45.100 0.029 0.000 0.767 11 G HN 0.538 nan 8.290 nan 0.000 0.552 12 K N -0.245 120.133 120.400 -0.037 0.000 2.209 12 K HA 0.013 4.340 4.320 0.011 0.000 0.204 12 K C 2.422 178.959 176.600 -0.105 0.000 1.048 12 K CA 0.919 57.163 56.287 -0.073 0.000 0.940 12 K CB -0.019 32.425 32.500 -0.093 0.000 0.729 12 K HN 0.296 nan 8.250 nan 0.000 0.451 13 V N 0.744 120.556 119.914 -0.170 0.000 2.825 13 V HA -0.091 4.036 4.120 0.011 0.000 0.246 13 V C 1.742 177.808 176.094 -0.046 0.000 1.068 13 V CA 1.053 63.253 62.300 -0.167 0.000 1.088 13 V CB -0.163 31.355 31.823 -0.507 0.000 0.733 13 V HN 0.238 nan 8.190 nan 0.000 0.468 14 E N 1.133 121.322 120.200 -0.018 0.000 2.070 14 E HA -0.217 4.140 4.350 0.011 0.000 0.197 14 E C 2.159 178.772 176.600 0.023 0.000 1.004 14 E CA 1.522 57.936 56.400 0.024 0.000 0.805 14 E CB -0.445 29.278 29.700 0.037 0.000 0.744 14 E HN 0.618 nan 8.360 nan 0.000 0.451 15 G N -0.557 108.245 108.800 0.003 0.000 2.776 15 G HA2 -0.164 3.803 3.960 0.011 0.000 0.209 15 G HA3 -0.164 3.803 3.960 0.011 0.000 0.209 15 G C 1.043 175.939 174.900 -0.007 0.000 1.145 15 G CA 0.401 45.500 45.100 -0.001 0.000 0.791 15 G HN 0.289 nan 8.290 nan 0.000 0.530 16 C N 0.182 119.484 119.300 0.005 0.000 3.070 16 C HA 0.426 4.893 4.460 0.011 0.000 0.280 16 C C 0.583 175.622 174.990 0.081 0.000 1.264 16 C CA -0.790 58.234 59.018 0.011 0.000 1.690 16 C CB -0.577 27.144 27.740 -0.033 0.000 2.049 16 C HN 0.249 nan 8.230 nan 0.000 0.636 17 M N 2.550 122.193 119.600 0.072 0.000 2.146 17 M HA 0.437 4.924 4.480 0.011 0.000 0.357 17 M C -0.114 176.226 176.300 0.068 0.000 1.261 17 M CA 0.183 55.517 55.300 0.058 0.000 1.106 17 M CB 0.418 33.045 32.600 0.044 0.000 1.612 17 M HN 0.218 nan 8.290 nan 0.000 0.470 18 V N 2.475 122.410 119.914 0.035 0.000 3.141 18 V HA 0.777 4.904 4.120 0.011 0.000 0.312 18 V C -0.908 175.153 176.094 -0.054 0.000 1.157 18 V CA -1.075 61.214 62.300 -0.019 0.000 1.041 18 V CB 2.034 33.812 31.823 -0.074 0.000 1.071 18 V HN 0.875 nan 8.190 nan 0.000 0.441 19 Q N 0.918 120.671 119.800 -0.077 0.000 2.274 19 Q HA 0.856 5.203 4.340 0.011 0.000 0.260 19 Q C -1.336 174.615 176.000 -0.082 0.000 0.974 19 Q CA -0.867 54.891 55.803 -0.074 0.000 0.876 19 Q CB 2.224 30.919 28.738 -0.072 0.000 1.297 19 Q HN 0.614 nan 8.270 nan 0.000 0.446 20 V N 1.918 121.792 119.914 -0.066 0.000 2.555 20 V HA 0.573 4.700 4.120 0.011 0.000 0.302 20 V C -0.520 175.568 176.094 -0.011 0.000 1.038 20 V CA -0.518 61.756 62.300 -0.045 0.000 0.887 20 V CB 2.076 33.866 31.823 -0.055 0.000 0.991 20 V HN 0.986 nan 8.190 nan 0.000 0.434 21 T N 2.532 117.094 114.554 0.014 0.000 2.861 21 T HA 0.474 4.831 4.350 0.011 0.000 0.287 21 T C -0.992 173.724 174.700 0.027 0.000 1.003 21 T CA -0.415 61.692 62.100 0.012 0.000 0.977 21 T CB 1.479 70.340 68.868 -0.011 0.000 0.996 21 T HN 0.766 nan 8.240 nan 0.000 0.448 22 C N 3.325 122.627 119.300 0.002 0.000 2.781 22 C HA 0.697 5.164 4.460 0.011 0.000 0.348 22 C C 1.219 176.171 174.990 -0.064 0.000 1.051 22 C CA 0.844 59.822 59.018 -0.067 0.000 1.347 22 C CB -0.967 26.746 27.740 -0.044 0.000 1.846 22 C HN 1.316 nan 8.230 nan 0.000 0.473 23 G N 5.198 113.948 108.800 -0.083 0.000 2.557 23 G HA2 -0.353 3.613 3.960 0.011 0.000 0.292 23 G HA3 -0.353 3.613 3.960 0.011 0.000 0.292 23 G C 1.135 176.015 174.900 -0.032 0.000 1.162 23 G CA 1.355 46.419 45.100 -0.060 0.000 0.964 23 G HN 1.562 nan 8.290 nan 0.000 0.541 24 T N -1.826 112.718 114.554 -0.017 0.000 3.010 24 T HA 0.305 4.662 4.350 0.011 0.000 0.252 24 T C 1.384 176.090 174.700 0.009 0.000 1.047 24 T CA 1.769 63.867 62.100 -0.004 0.000 1.140 24 T CB -0.376 68.493 68.868 0.001 0.000 0.885 24 T HN 0.941 nan 8.240 nan 0.000 0.464 25 T N 3.348 117.914 114.554 0.019 0.000 2.888 25 T HA 0.408 4.765 4.350 0.011 0.000 0.301 25 T C -0.396 174.319 174.700 0.025 0.000 1.001 25 T CA 0.034 62.157 62.100 0.039 0.000 1.147 25 T CB 0.595 69.503 68.868 0.067 0.000 0.931 25 T HN 0.381 nan 8.240 nan 0.000 0.541 26 T N 4.522 119.092 114.554 0.026 0.000 2.928 26 T HA 0.629 4.986 4.350 0.011 0.000 0.296 26 T C -0.707 173.998 174.700 0.008 0.000 1.000 26 T CA -0.872 61.234 62.100 0.010 0.000 0.989 26 T CB 0.987 69.858 68.868 0.004 0.000 1.005 26 T HN 0.494 nan 8.240 nan 0.000 0.442 27 L N 0.312 121.524 121.223 -0.018 0.000 2.503 27 L HA 0.755 5.102 4.340 0.011 0.000 0.248 27 L C -0.788 176.052 176.870 -0.050 0.000 1.126 27 L CA -1.190 53.630 54.840 -0.033 0.000 0.929 27 L CB 0.606 42.621 42.059 -0.072 0.000 1.544 27 L HN 0.303 nan 8.230 nan 0.000 0.404 28 N N -0.287 118.382 118.700 -0.053 0.000 2.515 28 N HA 0.679 5.426 4.740 0.011 0.000 0.279 28 N C -0.445 175.016 175.510 -0.083 0.000 1.164 28 N CA 0.125 53.144 53.050 -0.051 0.000 0.982 28 N CB 1.690 40.168 38.487 -0.016 0.000 1.170 28 N HN 1.001 nan 8.380 nan 0.000 0.474 29 G N 0.043 108.800 108.800 -0.070 0.000 2.612 29 G HA2 0.485 4.452 3.960 0.011 0.000 0.298 29 G HA3 0.485 4.452 3.960 0.011 0.000 0.298 29 G C -1.259 173.616 174.900 -0.041 0.000 1.336 29 G CA -0.570 44.483 45.100 -0.078 0.000 0.953 29 G HN 0.400 nan 8.290 nan 0.000 0.482 30 L N 1.598 122.803 121.223 -0.030 0.000 2.262 30 L HA 0.377 4.724 4.340 0.011 0.000 0.288 30 L C -0.969 175.963 176.870 0.102 0.000 1.035 30 L CA -0.906 53.922 54.840 -0.020 0.000 0.820 30 L CB 0.878 42.846 42.059 -0.152 0.000 1.204 30 L HN 0.640 nan 8.230 nan 0.000 0.424 31 W N 8.112 129.337 121.300 -0.123 0.000 2.316 31 W HA 0.447 5.114 4.660 0.012 0.000 0.339 31 W C -1.532 174.916 176.519 -0.119 0.000 1.002 31 W CA -0.999 56.269 57.345 -0.128 0.000 1.465 31 W CB 0.266 29.661 29.460 -0.107 0.000 1.300 31 W HN 0.249 nan 8.180 nan 0.000 0.378 32 L N 7.792 128.995 121.223 -0.033 0.000 2.333 32 L HA 0.274 4.621 4.340 0.011 0.000 0.280 32 L C 0.579 177.371 176.870 -0.130 0.000 1.004 32 L CA -0.789 53.920 54.840 -0.218 0.000 0.820 32 L CB 1.488 43.346 42.059 -0.334 0.000 1.247 32 L HN 0.369 nan 8.230 nan 0.000 0.416 33 D N 1.806 122.083 120.400 -0.204 0.000 3.452 33 D HA -0.273 4.373 4.640 0.011 0.000 0.164 33 D C 0.334 176.620 176.300 -0.023 0.000 1.074 33 D CA 2.007 55.948 54.000 -0.098 0.000 1.069 33 D CB -0.224 40.602 40.800 0.045 0.000 0.527 33 D HN 0.920 nan 8.370 nan 0.000 0.558 34 D N 0.587 121.038 120.400 0.085 0.000 2.491 34 D HA 0.141 4.788 4.640 0.011 0.000 0.228 34 D C -0.264 176.103 176.300 0.110 0.000 1.183 34 D CA 0.093 54.201 54.000 0.179 0.000 0.827 34 D CB -0.151 40.713 40.800 0.107 0.000 0.989 34 D HN 0.123 nan 8.370 nan 0.000 0.494 35 T N -0.432 114.157 114.554 0.058 0.000 2.863 35 T HA 0.505 4.862 4.350 0.011 0.000 0.285 35 T C -0.457 174.092 174.700 -0.253 0.000 1.009 35 T CA -0.654 61.336 62.100 -0.183 0.000 0.989 35 T CB 2.588 71.245 68.868 -0.353 0.000 1.004 35 T HN -0.136 nan 8.240 nan 0.000 0.455 36 V N 3.329 123.004 119.914 -0.398 0.000 2.444 36 V HA 0.428 4.554 4.120 0.011 0.000 0.294 36 V C -1.364 174.450 176.094 -0.466 0.000 1.022 36 V CA -0.943 61.151 62.300 -0.344 0.000 0.850 36 V CB 0.781 32.444 31.823 -0.266 0.000 0.992 36 V HN 0.821 nan 8.190 nan 0.000 0.426 37 Y N 3.921 124.148 120.300 -0.122 0.000 2.328 37 Y HA 0.686 5.242 4.550 0.011 0.000 0.337 37 Y C 0.496 176.274 175.900 -0.203 0.000 1.008 37 Y CA -0.729 57.266 58.100 -0.175 0.000 1.129 37 Y CB 1.577 39.903 38.460 -0.223 0.000 1.185 37 Y HN 0.825 nan 8.280 nan 0.000 0.476 38 C N 1.854 121.108 119.300 -0.078 0.000 3.241 38 C HA 0.735 5.202 4.460 0.011 0.000 0.312 38 C C -3.009 171.857 174.990 -0.207 0.000 1.350 38 C CA -2.995 55.926 59.018 -0.162 0.000 1.415 38 C CB 1.953 29.595 27.740 -0.164 0.000 1.770 38 C HN 0.522 nan 8.230 nan 0.000 0.466 39 P HA 0.182 nan 4.420 nan 0.000 0.266 39 P C 0.684 177.852 177.300 -0.220 0.000 1.195 39 P CA 0.174 63.025 63.100 -0.414 0.000 0.768 39 P CB 0.429 31.662 31.700 -0.778 0.000 0.838 40 R N 2.865 123.329 120.500 -0.060 0.000 2.235 40 R HA -0.140 4.207 4.340 0.011 0.000 0.213 40 R C 1.223 177.631 176.300 0.181 0.000 1.059 40 R CA 1.327 57.424 56.100 -0.004 0.000 0.997 40 R CB -1.041 29.188 30.300 -0.118 0.000 0.884 40 R HN 0.563 nan 8.270 nan 0.000 0.462 41 H N -0.697 118.518 119.070 0.242 0.000 2.556 41 H HA 0.102 4.664 4.556 0.011 0.000 0.273 41 H C 1.469 176.917 175.328 0.199 0.000 1.030 41 H CA 0.327 56.588 56.048 0.355 0.000 1.156 41 H CB 0.091 30.065 29.762 0.353 0.000 1.326 41 H HN 0.069 nan 8.280 nan 0.000 0.609 42 V N 1.332 121.247 119.914 0.002 0.000 2.809 42 V HA -0.104 4.023 4.120 0.011 0.000 0.256 42 V C 1.777 177.950 176.094 0.131 0.000 1.080 42 V CA 1.431 63.755 62.300 0.040 0.000 1.102 42 V CB -0.559 31.257 31.823 -0.012 0.000 0.705 42 V HN 0.758 nan 8.190 nan 0.000 0.475 43 I N -2.064 118.620 120.570 0.191 0.000 3.749 43 I HA 0.249 4.425 4.170 0.011 0.000 0.314 43 I C 0.192 176.373 176.117 0.107 0.000 1.278 43 I CA -0.241 61.153 61.300 0.157 0.000 1.158 43 I CB -0.821 37.312 38.000 0.221 0.000 1.018 43 I HN 0.138 nan 8.210 nan 0.000 0.435 44 C N 1.727 121.104 119.300 0.128 0.000 2.379 44 C HA 0.569 5.036 4.460 0.011 0.000 0.323 44 C C 1.126 176.152 174.990 0.061 0.000 1.262 44 C CA -0.408 58.655 59.018 0.074 0.000 1.581 44 C CB 1.332 29.126 27.740 0.090 0.000 2.221 44 C HN 0.625 nan 8.230 nan 0.000 0.497 45 T N 0.350 114.916 114.554 0.019 0.000 2.788 45 T HA 0.428 4.785 4.350 0.011 0.000 0.287 45 T C 1.281 175.989 174.700 0.014 0.000 1.007 45 T CA 0.202 62.310 62.100 0.014 0.000 1.005 45 T CB 0.859 69.725 68.868 -0.005 0.000 1.012 45 T HN 0.831 nan 8.240 nan 0.000 0.530 46 A N 0.732 123.560 122.820 0.013 0.000 1.917 46 A HA -0.122 4.204 4.320 0.011 0.000 0.219 46 A C 2.357 179.939 177.584 -0.003 0.000 1.182 46 A CA 1.577 53.619 52.037 0.009 0.000 0.633 46 A CB -0.922 18.083 19.000 0.008 0.000 0.819 46 A HN 0.920 nan 8.150 nan 0.000 0.448 47 E N 0.398 120.594 120.200 -0.007 0.000 2.058 47 E HA -0.199 4.158 4.350 0.011 0.000 0.194 47 E C 1.500 178.085 176.600 -0.024 0.000 0.997 47 E CA 1.435 57.826 56.400 -0.014 0.000 0.801 47 E CB -0.532 29.159 29.700 -0.016 0.000 0.746 47 E HN 0.603 nan 8.360 nan 0.000 0.450 48 D N 0.394 120.775 120.400 -0.032 0.000 2.221 48 D HA -0.138 4.509 4.640 0.011 0.000 0.204 48 D C 1.735 177.990 176.300 -0.073 0.000 0.982 48 D CA 0.736 54.700 54.000 -0.060 0.000 0.857 48 D CB -0.141 40.616 40.800 -0.071 0.000 0.934 48 D HN 0.155 nan 8.370 nan 0.000 0.475 49 M N 0.085 119.659 119.600 -0.042 0.000 2.557 49 M HA -0.055 4.432 4.480 0.011 0.000 0.259 49 M C 1.724 178.011 176.300 -0.023 0.000 1.086 49 M CA 0.353 55.634 55.300 -0.032 0.000 1.096 49 M CB -0.159 32.429 32.600 -0.020 0.000 1.424 49 M HN 0.050 nan 8.290 nan 0.000 0.488 50 L N -0.224 120.984 121.223 -0.025 0.000 2.005 50 L HA -0.070 4.277 4.340 0.011 0.000 0.207 50 L C 1.243 178.103 176.870 -0.017 0.000 1.072 50 L CA 1.433 56.264 54.840 -0.015 0.000 0.744 50 L CB -0.935 41.115 42.059 -0.014 0.000 0.895 50 L HN 0.409 nan 8.230 nan 0.000 0.433 51 N N 0.403 119.084 118.700 -0.032 0.000 2.727 51 N HA 0.200 4.947 4.740 0.011 0.000 0.252 51 N C -2.627 172.839 175.510 -0.074 0.000 1.283 51 N CA -1.024 52.006 53.050 -0.034 0.000 0.782 51 N CB 1.675 40.149 38.487 -0.021 0.000 1.199 51 N HN -0.036 nan 8.380 nan 0.000 0.520 52 P HA 0.164 nan 4.420 nan 0.000 0.292 52 P C -1.132 176.014 177.300 -0.258 0.000 1.326 52 P CA -0.384 62.538 63.100 -0.297 0.000 0.787 52 P CB 0.764 32.119 31.700 -0.575 0.000 0.903 53 N N 3.080 121.677 118.700 -0.172 0.000 2.719 53 N HA 0.055 4.801 4.740 0.011 0.000 0.243 53 N C 0.542 176.025 175.510 -0.045 0.000 1.104 53 N CA -0.236 52.781 53.050 -0.056 0.000 0.981 53 N CB 0.073 38.551 38.487 -0.015 0.000 1.290 53 N HN 0.283 nan 8.380 nan 0.000 0.513 54 Y N 1.753 122.089 120.300 0.059 0.000 2.207 54 Y HA -0.207 4.349 4.550 0.011 0.000 0.287 54 Y C 1.774 177.716 175.900 0.071 0.000 1.156 54 Y CA 1.232 59.377 58.100 0.074 0.000 1.182 54 Y CB 0.337 38.848 38.460 0.086 0.000 0.979 54 Y HN 0.478 nan 8.280 nan 0.000 0.521 55 E N 0.042 120.365 120.200 0.205 0.000 2.077 55 E HA -0.185 4.172 4.350 0.011 0.000 0.193 55 E C 1.541 178.201 176.600 0.100 0.000 0.989 55 E CA 1.660 58.141 56.400 0.136 0.000 0.800 55 E CB -0.334 29.427 29.700 0.102 0.000 0.746 55 E HN 0.423 nan 8.360 nan 0.000 0.452 56 D N -0.644 119.799 120.400 0.071 0.000 2.269 56 D HA -0.029 4.618 4.640 0.011 0.000 0.208 56 D C 1.378 177.702 176.300 0.040 0.000 0.963 56 D CA 0.594 54.621 54.000 0.044 0.000 0.864 56 D CB 0.188 41.000 40.800 0.020 0.000 0.936 56 D HN 0.110 nan 8.370 nan 0.000 0.505 57 L N -0.482 120.770 121.223 0.048 0.000 2.354 57 L HA 0.076 4.423 4.340 0.011 0.000 0.212 57 L C 1.865 178.785 176.870 0.085 0.000 1.091 57 L CA 0.105 54.970 54.840 0.041 0.000 0.828 57 L CB -0.031 42.031 42.059 0.005 0.000 0.973 57 L HN 0.088 nan 8.230 nan 0.000 0.461 58 L N -0.117 121.191 121.223 0.141 0.000 2.072 58 L HA -0.097 4.250 4.340 0.011 0.000 0.205 58 L C 2.213 179.194 176.870 0.185 0.000 1.079 58 L CA 1.515 56.471 54.840 0.192 0.000 0.752 58 L CB -0.382 41.818 42.059 0.235 0.000 0.906 58 L HN 0.093 nan 8.230 nan 0.000 0.436 59 I N -0.228 120.428 120.570 0.144 0.000 2.657 59 I HA -0.252 3.925 4.170 0.011 0.000 0.261 59 I C 2.254 178.426 176.117 0.092 0.000 1.212 59 I CA 1.032 62.407 61.300 0.124 0.000 1.453 59 I CB -0.528 37.523 38.000 0.084 0.000 1.092 59 I HN 0.349 nan 8.210 nan 0.000 0.452 60 R N 0.497 121.036 120.500 0.065 0.000 2.276 60 R HA 0.017 4.364 4.340 0.011 0.000 0.203 60 R C 0.474 176.772 176.300 -0.002 0.000 1.017 60 R CA 0.561 56.675 56.100 0.024 0.000 1.010 60 R CB 0.227 30.530 30.300 0.005 0.000 0.900 60 R HN 0.068 nan 8.270 nan 0.000 0.469 61 K N -0.396 120.008 120.400 0.006 0.000 2.185 61 K HA 0.362 4.689 4.320 0.011 0.000 0.240 61 K C -0.153 176.427 176.600 -0.033 0.000 0.983 61 K CA -0.398 55.829 56.287 -0.100 0.000 0.873 61 K CB 1.874 34.239 32.500 -0.226 0.000 1.118 61 K HN 0.061 nan 8.250 nan 0.000 0.441 62 S N -0.564 115.072 115.700 -0.106 0.000 2.740 62 S HA 0.328 4.805 4.470 0.011 0.000 0.300 62 S C 0.612 175.223 174.600 0.019 0.000 1.147 62 S CA -0.741 57.488 58.200 0.048 0.000 0.871 62 S CB 0.930 64.192 63.200 0.103 0.000 1.173 62 S HN 0.425 nan 8.310 nan 0.000 0.510 63 N N 0.995 119.795 118.700 0.165 0.000 2.104 63 N HA -0.149 4.598 4.740 0.011 0.000 0.190 63 N C 1.511 177.077 175.510 0.094 0.000 1.024 63 N CA 1.693 54.855 53.050 0.187 0.000 0.853 63 N CB -1.185 37.363 38.487 0.101 0.000 1.008 63 N HN 0.635 nan 8.380 nan 0.000 0.424 64 H N 1.105 120.177 119.070 0.002 0.000 2.330 64 H HA -0.124 4.438 4.556 0.011 0.000 0.290 64 H C 1.959 177.218 175.328 -0.114 0.000 1.111 64 H CA 2.003 58.023 56.048 -0.047 0.000 1.226 64 H CB -0.378 29.351 29.762 -0.055 0.000 1.355 64 H HN 0.368 nan 8.280 nan 0.000 0.485 65 S N -0.122 115.511 115.700 -0.112 0.000 2.522 65 S HA -0.031 4.445 4.470 0.011 0.000 0.227 65 S C 0.415 174.753 174.600 -0.436 0.000 0.986 65 S CA 0.014 58.016 58.200 -0.330 0.000 0.929 65 S CB -0.289 62.610 63.200 -0.502 0.000 0.769 65 S HN 0.062 nan 8.310 nan 0.000 0.529 66 F N 2.152 122.060 119.950 -0.069 0.000 2.391 66 F HA 0.540 5.074 4.527 0.011 0.000 0.359 66 F C -0.019 175.730 175.800 -0.085 0.000 1.122 66 F CA -1.228 56.718 58.000 -0.090 0.000 1.120 66 F CB 0.804 39.732 39.000 -0.121 0.000 1.142 66 F HN -0.026 nan 8.300 nan 0.000 0.483 67 L N 4.706 125.977 121.223 0.081 0.000 2.296 67 L HA 0.653 5.000 4.340 0.011 0.000 0.286 67 L C -0.721 176.131 176.870 -0.030 0.000 1.023 67 L CA -0.913 53.930 54.840 0.006 0.000 0.812 67 L CB 1.570 43.619 42.059 -0.017 0.000 1.223 67 L HN 0.246 nan 8.230 nan 0.000 0.421 68 V N 3.257 123.117 119.914 -0.089 0.000 2.487 68 V HA 0.371 4.498 4.120 0.011 0.000 0.298 68 V C -0.355 175.630 176.094 -0.182 0.000 1.028 68 V CA -0.675 61.529 62.300 -0.161 0.000 0.860 68 V CB 1.803 33.472 31.823 -0.256 0.000 0.991 68 V HN 0.681 nan 8.190 nan 0.000 0.427 69 Q N 3.287 122.991 119.800 -0.160 0.000 2.341 69 Q HA 0.598 4.945 4.340 0.011 0.000 0.268 69 Q C -0.306 175.609 176.000 -0.141 0.000 1.013 69 Q CA -0.451 55.270 55.803 -0.137 0.000 0.798 69 Q CB 2.430 31.113 28.738 -0.091 0.000 1.253 69 Q HN 0.835 nan 8.270 nan 0.000 0.457 70 A N 2.337 125.066 122.820 -0.152 0.000 3.000 70 A HA 0.621 4.947 4.320 0.011 0.000 0.315 70 A C 0.912 178.497 177.584 0.001 0.000 1.434 70 A CA 0.397 52.395 52.037 -0.064 0.000 1.108 70 A CB -0.423 18.523 19.000 -0.088 0.000 1.171 70 A HN 0.954 nan 8.150 nan 0.000 0.524 71 G N 2.356 111.150 108.800 -0.010 0.000 2.536 71 G HA2 -0.360 3.606 3.960 0.011 0.000 0.277 71 G HA3 -0.360 3.606 3.960 0.011 0.000 0.277 71 G C 0.602 175.488 174.900 -0.023 0.000 1.155 71 G CA 0.586 45.681 45.100 -0.008 0.000 0.960 71 G HN 0.733 nan 8.290 nan 0.000 0.544 72 N N 0.185 118.878 118.700 -0.012 0.000 2.398 72 N HA 0.368 5.115 4.740 0.011 0.000 0.188 72 N C -0.020 175.477 175.510 -0.021 0.000 1.122 72 N CA 0.557 53.597 53.050 -0.016 0.000 0.866 72 N CB 0.851 39.334 38.487 -0.007 0.000 0.970 72 N HN 0.429 nan 8.380 nan 0.000 0.462 73 V N 1.083 120.981 119.914 -0.027 0.000 2.398 73 V HA 0.194 4.321 4.120 0.011 0.000 0.286 73 V C 0.052 176.098 176.094 -0.079 0.000 1.026 73 V CA -0.915 61.363 62.300 -0.038 0.000 0.868 73 V CB 1.723 33.536 31.823 -0.016 0.000 0.982 73 V HN 0.174 nan 8.190 nan 0.000 0.443 74 Q N 3.714 123.467 119.800 -0.078 0.000 2.259 74 Q HA 0.591 4.938 4.340 0.011 0.000 0.249 74 Q C -1.424 174.493 176.000 -0.137 0.000 0.914 74 Q CA -0.477 55.264 55.803 -0.103 0.000 0.904 74 Q CB 1.230 29.925 28.738 -0.071 0.000 1.213 74 Q HN 0.676 nan 8.270 nan 0.000 0.428 75 L N 3.949 125.054 121.223 -0.196 0.000 2.333 75 L HA 0.545 4.892 4.340 0.011 0.000 0.280 75 L C -0.209 176.558 176.870 -0.172 0.000 1.004 75 L CA -0.711 53.989 54.840 -0.233 0.000 0.820 75 L CB 1.706 43.501 42.059 -0.440 0.000 1.247 75 L HN 0.519 nan 8.230 nan 0.000 0.416 76 R N 2.092 122.517 120.500 -0.124 0.000 2.298 76 R HA 0.348 4.695 4.340 0.011 0.000 0.310 76 R C -0.432 175.810 176.300 -0.096 0.000 1.068 76 R CA -0.536 55.508 56.100 -0.094 0.000 0.957 76 R CB 1.431 31.687 30.300 -0.074 0.000 1.003 76 R HN 0.513 nan 8.270 nan 0.000 0.454 77 V N 2.596 122.464 119.914 -0.076 0.000 2.498 77 V HA 0.294 4.421 4.120 0.011 0.000 0.279 77 V C 0.812 176.886 176.094 -0.033 0.000 1.048 77 V CA -0.374 61.888 62.300 -0.064 0.000 0.967 77 V CB 0.869 32.665 31.823 -0.045 0.000 0.988 77 V HN 0.864 nan 8.190 nan 0.000 0.473 78 I N 1.308 121.859 120.570 -0.031 0.000 3.856 78 I HA 0.865 5.042 4.170 0.011 0.000 0.330 78 I C 0.499 176.616 176.117 0.000 0.000 1.546 78 I CA 0.033 61.323 61.300 -0.017 0.000 1.132 78 I CB 0.156 38.142 38.000 -0.024 0.000 1.157 78 I HN 0.979 nan 8.210 nan 0.000 0.440 79 G N 1.507 110.321 108.800 0.024 0.000 2.376 79 G HA2 0.347 4.314 3.960 0.011 0.000 0.302 79 G HA3 0.347 4.314 3.960 0.011 0.000 0.302 79 G C -1.718 173.205 174.900 0.038 0.000 1.586 79 G CA -0.625 44.486 45.100 0.018 0.000 0.907 79 G HN 0.576 nan 8.290 nan 0.000 0.655 80 H N -1.437 117.591 119.070 -0.070 0.000 3.038 80 H HA 0.867 5.430 4.556 0.011 0.000 0.362 80 H C -0.632 174.652 175.328 -0.074 0.000 1.167 80 H CA -0.342 55.628 56.048 -0.129 0.000 1.197 80 H CB 1.683 31.331 29.762 -0.190 0.000 1.840 80 H HN 1.370 nan 8.280 nan 0.000 0.540 81 S N 2.884 118.555 115.700 -0.048 0.000 2.671 81 S HA 0.563 5.040 4.470 0.011 0.000 0.277 81 S C -0.845 173.756 174.600 0.003 0.000 1.165 81 S CA -1.113 57.061 58.200 -0.043 0.000 0.822 81 S CB 2.649 65.814 63.200 -0.058 0.000 1.150 81 S HN 0.746 nan 8.310 nan 0.000 0.479 82 M N 2.005 121.614 119.600 0.014 0.000 2.134 82 M HA 0.425 4.911 4.480 0.011 0.000 0.310 82 M C -1.309 174.990 176.300 -0.001 0.000 0.966 82 M CA -0.227 55.080 55.300 0.012 0.000 0.922 82 M CB 1.657 34.281 32.600 0.041 0.000 1.537 82 M HN 0.897 nan 8.290 nan 0.000 0.424 83 Q N 5.359 125.153 119.800 -0.010 0.000 2.394 83 Q HA 0.303 4.649 4.340 0.011 0.000 0.259 83 Q C -0.211 175.762 176.000 -0.045 0.000 1.021 83 Q CA -0.275 55.518 55.803 -0.016 0.000 0.805 83 Q CB 0.763 29.502 28.738 0.002 0.000 1.226 83 Q HN 1.006 nan 8.270 nan 0.000 0.476 84 N N 1.593 120.266 118.700 -0.045 0.000 1.241 84 N HA -0.306 4.440 4.740 0.011 0.000 0.135 84 N C 0.250 175.705 175.510 -0.092 0.000 0.723 84 N CA 1.875 54.887 53.050 -0.063 0.000 0.950 84 N CB -1.177 37.262 38.487 -0.081 0.000 1.215 84 N HN 0.702 nan 8.380 nan 0.000 0.520 85 C N 1.668 120.896 119.300 -0.119 0.000 2.613 85 C HA 0.384 4.851 4.460 0.011 0.000 0.273 85 C C 0.938 175.890 174.990 -0.064 0.000 1.304 85 C CA -0.374 58.559 59.018 -0.141 0.000 1.702 85 C CB -1.590 26.036 27.740 -0.189 0.000 1.792 85 C HN 0.156 nan 8.230 nan 0.000 0.588 86 L N 0.948 122.130 121.223 -0.068 0.000 2.317 86 L HA 0.492 4.839 4.340 0.011 0.000 0.281 86 L C -0.334 176.512 176.870 -0.041 0.000 1.024 86 L CA -0.572 54.245 54.840 -0.038 0.000 0.810 86 L CB 1.300 43.328 42.059 -0.052 0.000 1.240 86 L HN 0.008 nan 8.230 nan 0.000 0.427 87 L N 3.978 125.166 121.223 -0.058 0.000 2.292 87 L HA 0.371 4.718 4.340 0.011 0.000 0.284 87 L C -0.227 176.575 176.870 -0.113 0.000 1.065 87 L CA 0.197 54.984 54.840 -0.088 0.000 0.806 87 L CB 0.706 42.689 42.059 -0.127 0.000 1.175 87 L HN 0.471 nan 8.230 nan 0.000 0.431 88 R N 6.117 126.545 120.500 -0.121 0.000 2.312 88 R HA 0.464 4.811 4.340 0.011 0.000 0.310 88 R C -1.302 174.870 176.300 -0.213 0.000 1.064 88 R CA -0.550 55.456 56.100 -0.158 0.000 0.983 88 R CB 0.731 30.992 30.300 -0.065 0.000 1.139 88 R HN 0.568 nan 8.270 nan 0.000 0.536 89 L N 2.543 123.589 121.223 -0.294 0.000 2.334 89 L HA 0.438 4.785 4.340 0.011 0.000 0.277 89 L C 0.123 176.861 176.870 -0.221 0.000 1.075 89 L CA -0.736 53.936 54.840 -0.280 0.000 0.804 89 L CB 1.003 42.846 42.059 -0.359 0.000 1.174 89 L HN 0.213 nan 8.230 nan 0.000 0.438 90 K N 2.538 122.851 120.400 -0.145 0.000 2.206 90 K HA 0.591 4.918 4.320 0.011 0.000 0.264 90 K C -0.884 175.664 176.600 -0.087 0.000 0.967 90 K CA -0.566 55.661 56.287 -0.100 0.000 0.844 90 K CB 1.514 33.976 32.500 -0.064 0.000 1.099 90 K HN 0.395 nan 8.250 nan 0.000 0.441 91 V N 0.404 120.279 119.914 -0.066 0.000 3.019 91 V HA 0.458 4.585 4.120 0.011 0.000 0.317 91 V C 0.368 176.455 176.094 -0.012 0.000 1.094 91 V CA -0.520 61.736 62.300 -0.074 0.000 1.000 91 V CB 1.770 33.491 31.823 -0.171 0.000 1.060 91 V HN 0.895 nan 8.190 nan 0.000 0.443 92 D N 0.078 120.464 120.400 -0.024 0.000 2.269 92 D HA -0.000 4.647 4.640 0.011 0.000 0.208 92 D C 0.878 177.206 176.300 0.047 0.000 0.963 92 D CA 1.372 55.373 54.000 0.003 0.000 0.864 92 D CB -0.048 40.742 40.800 -0.015 0.000 0.936 92 D HN 0.756 nan 8.370 nan 0.000 0.505 93 T N -1.136 113.477 114.554 0.098 0.000 2.887 93 T HA 0.504 4.861 4.350 0.011 0.000 0.288 93 T C -1.051 173.843 174.700 0.323 0.000 1.021 93 T CA -0.880 61.330 62.100 0.183 0.000 1.000 93 T CB 1.633 70.625 68.868 0.206 0.000 1.034 93 T HN -0.025 nan 8.240 nan 0.000 0.467 94 S N 3.174 118.994 115.700 0.200 0.000 2.480 94 S HA 0.351 4.828 4.470 0.011 0.000 0.286 94 S C -0.012 174.517 174.600 -0.118 0.000 1.180 94 S CA -0.723 57.534 58.200 0.096 0.000 1.075 94 S CB 0.245 63.456 63.200 0.018 0.000 0.996 94 S HN 0.772 nan 8.310 nan 0.000 0.487 95 N N 5.584 123.909 118.700 -0.626 0.000 2.417 95 N HA 0.084 4.831 4.740 0.011 0.000 0.272 95 N C -1.348 173.841 175.510 -0.536 0.000 1.304 95 N CA -1.546 50.781 53.050 -1.206 0.000 0.906 95 N CB 1.050 38.391 38.487 -1.909 0.000 1.135 95 N HN 0.416 nan 8.380 nan 0.000 0.483 96 P HA -0.081 nan 4.420 nan 0.000 0.223 96 P C 0.083 177.278 177.300 -0.175 0.000 1.151 96 P CA 1.126 64.115 63.100 -0.184 0.000 0.787 96 P CB 0.312 31.950 31.700 -0.103 0.000 0.788 97 K N -0.152 120.109 120.400 -0.231 0.000 2.504 97 K HA 0.125 4.452 4.320 0.011 0.000 0.199 97 K C 0.106 176.607 176.600 -0.165 0.000 1.028 97 K CA 0.081 56.270 56.287 -0.163 0.000 1.164 97 K CB -0.276 32.145 32.500 -0.133 0.000 0.877 97 K HN 0.080 nan 8.250 nan 0.000 0.508 98 T N 4.368 118.804 114.554 -0.196 0.000 2.799 98 T HA 0.105 4.462 4.350 0.011 0.000 0.296 98 T C -1.873 172.805 174.700 -0.037 0.000 0.947 98 T CA -0.975 61.040 62.100 -0.141 0.000 1.141 98 T CB 0.649 69.431 68.868 -0.143 0.000 0.891 98 T HN 0.179 nan 8.240 nan 0.000 0.533 99 P HA 0.345 nan 4.420 nan 0.000 0.280 99 P C -0.525 176.846 177.300 0.118 0.000 1.272 99 P CA -0.948 62.170 63.100 0.031 0.000 0.819 99 P CB 0.892 32.590 31.700 -0.004 0.000 1.122 100 K N 1.030 121.464 120.400 0.058 0.000 2.453 100 K HA 0.099 4.426 4.320 0.011 0.000 0.280 100 K C -0.134 176.508 176.600 0.071 0.000 1.045 100 K CA 0.646 56.953 56.287 0.033 0.000 1.059 100 K CB -0.395 32.093 32.500 -0.019 0.000 0.901 100 K HN 0.530 nan 8.250 nan 0.000 0.475 101 Y N 0.059 120.301 120.300 -0.097 0.000 2.638 101 Y HA 0.655 5.211 4.550 0.010 0.000 0.339 101 Y C -0.927 174.865 175.900 -0.180 0.000 1.084 101 Y CA -1.343 56.686 58.100 -0.119 0.000 1.068 101 Y CB 1.703 40.163 38.460 0.001 0.000 1.294 101 Y HN 0.234 nan 8.280 nan 0.000 0.480 102 K N 1.580 121.932 120.400 -0.080 0.000 2.551 102 K HA 0.449 4.775 4.320 0.011 0.000 0.269 102 K C -2.056 174.582 176.600 0.063 0.000 0.949 102 K CA -0.770 55.406 56.287 -0.185 0.000 0.849 102 K CB 2.669 35.105 32.500 -0.108 0.000 1.411 102 K HN 0.717 nan 8.250 nan 0.000 0.432 103 F N 1.747 121.766 119.950 0.115 0.000 2.421 103 F HA 0.503 5.036 4.527 0.011 0.000 0.337 103 F C 0.309 176.134 175.800 0.041 0.000 1.105 103 F CA -1.150 56.911 58.000 0.100 0.000 1.049 103 F CB 1.806 40.834 39.000 0.046 0.000 1.139 103 F HN 0.098 nan 8.300 nan 0.000 0.479 104 V N 0.864 120.926 119.914 0.247 0.000 3.007 104 V HA 0.599 4.726 4.120 0.011 0.000 0.311 104 V C -0.955 175.210 176.094 0.120 0.000 1.120 104 V CA -1.222 61.158 62.300 0.133 0.000 0.980 104 V CB 2.002 33.876 31.823 0.086 0.000 1.033 104 V HN 0.849 nan 8.190 nan 0.000 0.429 105 R N 3.280 123.843 120.500 0.106 0.000 2.278 105 R HA 0.642 4.989 4.340 0.011 0.000 0.322 105 R C -0.119 176.295 176.300 0.191 0.000 1.058 105 R CA -0.618 55.574 56.100 0.153 0.000 0.991 105 R CB 0.725 31.059 30.300 0.057 0.000 1.140 105 R HN 0.935 nan 8.270 nan 0.000 0.518 106 I N -0.135 120.569 120.570 0.223 0.000 3.004 106 I HA 0.224 4.401 4.170 0.011 0.000 0.287 106 I C -0.114 176.119 176.117 0.192 0.000 1.144 106 I CA -0.707 60.679 61.300 0.143 0.000 1.353 106 I CB 0.732 38.771 38.000 0.065 0.000 1.417 106 I HN 0.330 nan 8.210 nan 0.000 0.602 107 Q N 2.544 122.424 119.800 0.133 0.000 2.214 107 Q HA 0.491 4.837 4.340 0.011 0.000 0.251 107 Q C -2.365 173.698 176.000 0.106 0.000 0.936 107 Q CA -2.015 53.875 55.803 0.145 0.000 0.894 107 Q CB 1.015 29.826 28.738 0.121 0.000 1.252 107 Q HN 0.447 nan 8.270 nan 0.000 0.448 108 P HA 0.013 nan 4.420 nan 0.000 0.265 108 P C 0.541 177.848 177.300 0.011 0.000 1.187 108 P CA 1.100 64.224 63.100 0.040 0.000 0.766 108 P CB 0.376 32.083 31.700 0.012 0.000 0.820 109 G N 1.077 109.858 108.800 -0.032 0.000 2.195 109 G HA2 -0.222 3.745 3.960 0.011 0.000 0.246 109 G HA3 -0.222 3.745 3.960 0.011 0.000 0.246 109 G C -0.006 174.876 174.900 -0.030 0.000 0.984 109 G CA -0.343 44.729 45.100 -0.047 0.000 0.633 109 G HN 0.579 nan 8.290 nan 0.000 0.525 110 Q N 1.202 121.002 119.800 0.001 0.000 2.230 110 Q HA 0.556 4.903 4.340 0.011 0.000 0.253 110 Q C 0.593 176.609 176.000 0.026 0.000 0.919 110 Q CA 0.149 55.969 55.803 0.029 0.000 0.908 110 Q CB 1.534 30.307 28.738 0.058 0.000 1.245 110 Q HN 0.480 nan 8.270 nan 0.000 0.437 111 T N -0.845 113.713 114.554 0.006 0.000 2.902 111 T HA 0.752 5.109 4.350 0.011 0.000 0.280 111 T C -0.378 174.364 174.700 0.070 0.000 0.992 111 T CA -0.515 61.522 62.100 -0.104 0.000 1.015 111 T CB 0.552 69.329 68.868 -0.152 0.000 1.044 111 T HN 0.512 nan 8.240 nan 0.000 0.520 112 F N -2.286 117.603 119.950 -0.102 0.000 2.807 112 F HA 0.690 5.223 4.527 0.011 0.000 0.316 112 F C -1.048 174.623 175.800 -0.215 0.000 1.162 112 F CA -1.323 56.617 58.000 -0.099 0.000 0.910 112 F CB 0.730 39.658 39.000 -0.119 0.000 1.314 112 F HN 0.585 nan 8.300 nan 0.000 0.454 113 S N 0.889 116.503 115.700 -0.144 0.000 2.541 113 S HA 0.757 5.234 4.470 0.011 0.000 0.283 113 S C -0.839 173.500 174.600 -0.435 0.000 1.196 113 S CA -0.711 57.221 58.200 -0.447 0.000 1.062 113 S CB 1.741 64.572 63.200 -0.615 0.000 1.009 113 S HN 0.565 nan 8.310 nan 0.000 0.502 114 V N 3.313 122.966 119.914 -0.434 0.000 2.448 114 V HA 0.370 4.497 4.120 0.011 0.000 0.295 114 V C -0.652 175.321 176.094 -0.201 0.000 1.025 114 V CA -0.733 61.406 62.300 -0.267 0.000 0.859 114 V CB 1.556 33.096 31.823 -0.472 0.000 0.988 114 V HN 0.712 nan 8.190 nan 0.000 0.431 115 L N 5.683 127.031 121.223 0.208 0.000 2.288 115 L HA 0.677 5.023 4.340 0.011 0.000 0.283 115 L C 0.746 177.729 176.870 0.189 0.000 1.072 115 L CA -0.036 54.941 54.840 0.227 0.000 0.862 115 L CB 0.457 42.719 42.059 0.338 0.000 1.245 115 L HN 0.756 nan 8.230 nan 0.000 0.432 116 A N 4.667 127.588 122.820 0.168 0.000 2.522 116 A HA 0.388 4.715 4.320 0.011 0.000 0.256 116 A C -0.106 177.612 177.584 0.222 0.000 1.086 116 A CA -0.045 52.130 52.037 0.230 0.000 0.763 116 A CB -0.519 18.655 19.000 0.289 0.000 1.024 116 A HN 0.789 nan 8.150 nan 0.000 0.502 117 C N 2.040 121.469 119.300 0.215 0.000 2.563 117 C HA 0.737 5.203 4.460 0.011 0.000 0.314 117 C C -0.627 174.524 174.990 0.267 0.000 1.199 117 C CA -0.645 58.506 59.018 0.222 0.000 1.564 117 C CB 0.744 28.564 27.740 0.132 0.000 2.173 117 C HN 0.855 nan 8.230 nan 0.000 0.485 118 Y N 0.936 121.263 120.300 0.046 0.000 2.361 118 Y HA 0.500 5.056 4.550 0.010 0.000 0.337 118 Y C 0.306 176.220 175.900 0.023 0.000 0.965 118 Y CA -0.795 57.324 58.100 0.032 0.000 1.091 118 Y CB 0.615 39.095 38.460 0.034 0.000 1.182 118 Y HN 0.790 nan 8.280 nan 0.000 0.450 119 N N 3.150 121.818 118.700 -0.053 0.000 2.714 119 N HA -0.242 4.504 4.740 0.011 0.000 0.252 119 N C 1.073 176.484 175.510 -0.166 0.000 1.014 119 N CA 1.540 54.517 53.050 -0.123 0.000 0.735 119 N CB -1.111 37.290 38.487 -0.143 0.000 0.924 119 N HN 1.578 nan 8.380 nan 0.000 0.540 120 G N -1.753 106.983 108.800 -0.105 0.000 2.184 120 G HA2 -0.336 3.631 3.960 0.011 0.000 0.264 120 G HA3 -0.336 3.631 3.960 0.011 0.000 0.264 120 G C 0.025 174.872 174.900 -0.088 0.000 0.975 120 G CA 0.650 45.702 45.100 -0.080 0.000 0.642 120 G HN 0.536 nan 8.290 nan 0.000 0.536 121 S N 2.200 117.791 115.700 -0.182 0.000 2.437 121 S HA 0.606 5.083 4.470 0.011 0.000 0.305 121 S C -2.374 172.222 174.600 -0.007 0.000 1.109 121 S CA -1.011 57.092 58.200 -0.163 0.000 1.099 121 S CB 2.371 65.355 63.200 -0.360 0.000 1.004 121 S HN 0.188 nan 8.310 nan 0.000 0.475 122 P HA 0.189 nan 4.420 nan 0.000 0.271 122 P C 0.218 177.650 177.300 0.221 0.000 1.216 122 P CA -0.180 63.011 63.100 0.152 0.000 0.776 122 P CB 0.798 32.569 31.700 0.118 0.000 0.881 123 S N 1.094 116.948 115.700 0.257 0.000 2.631 123 S HA 0.515 4.992 4.470 0.011 0.000 0.246 123 S C 0.612 175.303 174.600 0.152 0.000 1.068 123 S CA 0.167 58.504 58.200 0.227 0.000 0.995 123 S CB 0.110 63.439 63.200 0.215 0.000 0.944 123 S HN 0.632 nan 8.310 nan 0.000 0.529 124 G N 0.386 109.284 108.800 0.165 0.000 2.579 124 G HA2 0.519 4.486 3.960 0.011 0.000 0.292 124 G HA3 0.519 4.486 3.960 0.011 0.000 0.292 124 G C -2.208 172.797 174.900 0.174 0.000 1.484 124 G CA -0.273 44.921 45.100 0.157 0.000 0.813 124 G HN 0.605 nan 8.290 nan 0.000 0.515 125 V N 1.340 121.348 119.914 0.156 0.000 2.656 125 V HA 0.920 5.047 4.120 0.011 0.000 0.307 125 V C -1.269 174.901 176.094 0.127 0.000 1.051 125 V CA -0.828 61.536 62.300 0.106 0.000 0.893 125 V CB 1.493 33.394 31.823 0.130 0.000 0.999 125 V HN 1.284 nan 8.190 nan 0.000 0.426 126 Y N 2.968 123.287 120.300 0.032 0.000 2.588 126 Y HA 0.817 5.374 4.550 0.011 0.000 0.343 126 Y C -0.822 175.006 175.900 -0.120 0.000 1.065 126 Y CA -1.389 56.686 58.100 -0.042 0.000 1.038 126 Y CB 1.645 40.082 38.460 -0.039 0.000 1.297 126 Y HN 0.586 nan 8.280 nan 0.000 0.467 127 Q N 2.198 122.017 119.800 0.032 0.000 2.293 127 Q HA 0.720 5.067 4.340 0.011 0.000 0.261 127 Q C -1.073 174.826 176.000 -0.168 0.000 0.960 127 Q CA -0.362 55.342 55.803 -0.164 0.000 0.882 127 Q CB 1.346 29.942 28.738 -0.237 0.000 1.275 127 Q HN 1.032 nan 8.270 nan 0.000 0.445 128 C N 1.219 120.303 119.300 -0.359 0.000 3.171 128 C HA 1.043 5.510 4.460 0.011 0.000 0.308 128 C C -0.255 174.368 174.990 -0.612 0.000 1.334 128 C CA -0.691 58.076 59.018 -0.418 0.000 1.473 128 C CB 0.877 28.435 27.740 -0.303 0.000 1.866 128 C HN 0.988 nan 8.230 nan 0.000 0.465 129 A N 2.137 124.680 122.820 -0.461 0.000 2.269 129 A HA 0.775 5.101 4.320 0.011 0.000 0.319 129 A C -0.111 177.264 177.584 -0.350 0.000 1.110 129 A CA -0.577 51.232 52.037 -0.379 0.000 0.847 129 A CB 0.698 19.543 19.000 -0.259 0.000 1.161 129 A HN 0.983 nan 8.150 nan 0.000 0.497 130 M N 2.358 121.842 119.600 -0.193 0.000 2.135 130 M HA 0.204 4.691 4.480 0.011 0.000 0.345 130 M C -0.155 176.077 176.300 -0.112 0.000 1.340 130 M CA -0.417 54.819 55.300 -0.106 0.000 1.162 130 M CB -0.068 32.521 32.600 -0.018 0.000 1.570 130 M HN 0.594 nan 8.290 nan 0.000 0.454 131 R N 4.934 125.363 120.500 -0.118 0.000 2.679 131 R HA 0.101 4.448 4.340 0.011 0.000 0.268 131 R C -1.662 174.551 176.300 -0.145 0.000 1.044 131 R CA -1.706 54.323 56.100 -0.118 0.000 1.105 131 R CB -0.561 29.683 30.300 -0.094 0.000 0.989 131 R HN 0.395 nan 8.270 nan 0.000 0.447 132 P HA -0.128 nan 4.420 nan 0.000 0.219 132 P C 0.560 177.637 177.300 -0.372 0.000 1.146 132 P CA 1.200 64.167 63.100 -0.222 0.000 0.808 132 P CB 0.144 31.765 31.700 -0.132 0.000 0.779 133 N N -1.343 117.237 118.700 -0.200 0.000 2.370 133 N HA -0.123 4.624 4.740 0.011 0.000 0.198 133 N C 0.036 175.621 175.510 0.126 0.000 1.156 133 N CA 0.050 53.061 53.050 -0.064 0.000 0.839 133 N CB -1.273 37.253 38.487 0.064 0.000 0.989 133 N HN 0.251 nan 8.380 nan 0.000 0.468 134 H N -1.740 117.444 119.070 0.190 0.000 3.022 134 H HA -0.142 4.421 4.556 0.011 0.000 0.258 134 H C -0.287 175.199 175.328 0.263 0.000 1.212 134 H CA 1.261 57.469 56.048 0.267 0.000 1.126 134 H CB -2.585 27.420 29.762 0.405 0.000 1.267 134 H HN 0.638 nan 8.280 nan 0.000 0.345 135 T N -1.684 112.985 114.554 0.193 0.000 2.949 135 T HA 0.782 5.139 4.350 0.011 0.000 0.287 135 T C 0.415 175.122 174.700 0.011 0.000 1.034 135 T CA -0.864 61.291 62.100 0.091 0.000 1.018 135 T CB 2.803 71.697 68.868 0.042 0.000 1.135 135 T HN 0.105 nan 8.240 nan 0.000 0.532 136 I N 0.240 120.827 120.570 0.029 0.000 3.042 136 I HA 0.607 4.784 4.170 0.011 0.000 0.310 136 I C -0.763 175.358 176.117 0.007 0.000 1.117 136 I CA -0.903 60.393 61.300 -0.006 0.000 1.003 136 I CB 2.547 40.536 38.000 -0.018 0.000 1.228 136 I HN 0.914 nan 8.210 nan 0.000 0.443 137 K N 1.478 121.837 120.400 -0.069 0.000 2.527 137 K HA 0.791 5.118 4.320 0.011 0.000 0.260 137 K C -0.019 176.427 176.600 -0.257 0.000 0.937 137 K CA -0.649 55.511 56.287 -0.211 0.000 0.826 137 K CB 2.179 34.556 32.500 -0.205 0.000 1.359 137 K HN 0.843 nan 8.250 nan 0.000 0.434 138 G N 0.252 108.850 108.800 -0.337 0.000 2.192 138 G HA2 -0.283 3.684 3.960 0.011 0.000 0.193 138 G HA3 -0.283 3.684 3.960 0.011 0.000 0.193 138 G C 0.503 175.222 174.900 -0.301 0.000 0.999 138 G CA 0.307 45.197 45.100 -0.351 0.000 0.659 138 G HN 0.680 nan 8.290 nan 0.000 0.503 139 S N -0.230 115.451 115.700 -0.032 0.000 2.154 139 S HA 0.769 5.246 4.470 0.011 0.000 0.154 139 S C 1.187 175.860 174.600 0.120 0.000 1.392 139 S CA 1.857 60.170 58.200 0.189 0.000 2.418 139 S CB 0.145 63.524 63.200 0.299 0.000 0.325 139 S HN 2.009 nan 8.310 nan 0.000 0.348 145 C N 2.183 121.474 119.300 -0.014 0.000 2.662 145 C HA 0.597 5.064 4.460 0.011 0.000 0.420 145 C C 1.969 176.920 174.990 -0.065 0.000 1.314 145 C CA 1.029 60.032 59.018 -0.025 0.000 1.963 145 C CB -0.533 27.212 27.740 0.007 0.000 2.686 145 C HN 1.691 nan 8.230 nan 0.000 0.609 146 G N 2.416 111.143 108.800 -0.122 0.000 2.232 146 G HA2 -0.208 3.759 3.960 0.011 0.000 0.226 146 G HA3 -0.208 3.759 3.960 0.011 0.000 0.226 146 G C 0.211 175.079 174.900 -0.054 0.000 0.996 146 G CA 0.143 45.156 45.100 -0.145 0.000 0.626 146 G HN 0.770 nan 8.290 nan 0.000 0.509 147 S N 0.700 116.435 115.700 0.058 0.000 2.537 147 S HA 0.470 4.946 4.470 0.011 0.000 0.286 147 S C 0.696 175.397 174.600 0.168 0.000 1.299 147 S CA 0.234 58.531 58.200 0.162 0.000 1.067 147 S CB 1.634 65.002 63.200 0.279 0.000 0.864 147 S HN 1.561 nan 8.310 nan 0.000 0.494 148 V N 0.980 121.011 119.914 0.195 0.000 2.732 148 V HA 0.983 5.110 4.120 0.011 0.000 0.310 148 V C 0.501 176.867 176.094 0.455 0.000 1.053 148 V CA -0.853 61.582 62.300 0.224 0.000 0.957 148 V CB 1.307 33.227 31.823 0.162 0.000 1.018 148 V HN 0.806 nan 8.190 nan 0.000 0.452 149 G N 2.450 111.501 108.800 0.417 0.000 2.400 149 G HA2 0.835 4.802 3.960 0.011 0.000 0.333 149 G HA3 0.835 4.802 3.960 0.011 0.000 0.333 149 G C -1.201 173.886 174.900 0.312 0.000 1.143 149 G CA -0.633 44.665 45.100 0.330 0.000 0.914 149 G HN 1.538 nan 8.290 nan 0.000 0.480 150 F N -0.811 119.222 119.950 0.139 0.000 2.719 150 F HA 0.562 5.095 4.527 0.009 0.000 0.309 150 F C -1.140 174.666 175.800 0.010 0.000 1.138 150 F CA -1.584 56.404 58.000 -0.019 0.000 0.943 150 F CB 1.146 40.034 39.000 -0.187 0.000 1.304 150 F HN 0.327 nan 8.300 nan 0.000 0.445 151 N N 1.578 120.252 118.700 -0.043 0.000 2.404 151 N HA 0.556 5.303 4.740 0.011 0.000 0.297 151 N C -1.377 173.791 175.510 -0.570 0.000 1.163 151 N CA -0.493 52.305 53.050 -0.420 0.000 0.864 151 N CB 2.458 40.789 38.487 -0.260 0.000 1.247 151 N HN 0.473 nan 8.380 nan 0.000 0.510 152 I N 1.302 121.098 120.570 -1.290 0.000 2.362 152 I HA 0.149 4.326 4.170 0.011 0.000 0.289 152 I C -0.151 175.676 176.117 -0.483 0.000 0.994 152 I CA -0.404 60.497 61.300 -0.665 0.000 1.158 152 I CB 1.041 38.792 38.000 -0.415 0.000 1.315 152 I HN 0.376 nan 8.210 nan 0.000 0.451 153 D N 6.498 126.760 120.400 -0.231 0.000 2.485 153 D HA 0.312 4.958 4.640 0.011 0.000 0.256 153 D C 0.286 176.632 176.300 0.076 0.000 1.141 153 D CA -0.191 53.755 54.000 -0.089 0.000 0.942 153 D CB 0.232 41.026 40.800 -0.009 0.000 1.003 153 D HN 0.417 nan 8.370 nan 0.000 0.507 154 Y N 1.386 121.688 120.300 0.004 0.000 2.765 154 Y HA -0.468 4.088 4.550 0.009 0.000 0.475 154 Y C 1.683 177.581 175.900 -0.003 0.000 1.123 154 Y CA 2.054 60.164 58.100 0.016 0.000 2.832 154 Y CB -1.143 37.328 38.460 0.019 0.000 1.104 154 Y HN 0.520 nan 8.280 nan 0.000 0.602 155 D N -1.152 119.348 120.400 0.166 0.000 2.479 155 D HA 0.204 4.851 4.640 0.011 0.000 0.216 155 D C 0.310 176.619 176.300 0.015 0.000 1.110 155 D CA 0.746 54.786 54.000 0.067 0.000 0.841 155 D CB -0.374 40.459 40.800 0.056 0.000 1.040 155 D HN 0.337 nan 8.370 nan 0.000 0.505 156 C N 1.411 120.716 119.300 0.009 0.000 2.365 156 C HA 0.669 5.136 4.460 0.011 0.000 0.351 156 C C -0.158 174.769 174.990 -0.105 0.000 1.240 156 C CA -0.308 58.688 59.018 -0.037 0.000 2.062 156 C CB 0.599 28.322 27.740 -0.028 0.000 2.387 156 C HN 0.089 nan 8.230 nan 0.000 0.537 157 V N 6.174 125.998 119.914 -0.150 0.000 2.357 157 V HA 0.348 4.475 4.120 0.011 0.000 0.284 157 V C 0.245 176.131 176.094 -0.347 0.000 1.018 157 V CA -0.029 62.074 62.300 -0.329 0.000 0.841 157 V CB 1.438 32.939 31.823 -0.537 0.000 0.991 157 V HN 0.946 nan 8.190 nan 0.000 0.437 158 S N 5.642 121.178 115.700 -0.273 0.000 2.464 158 S HA 0.533 5.010 4.470 0.011 0.000 0.313 158 S C -0.316 174.239 174.600 -0.075 0.000 1.078 158 S CA -0.335 57.793 58.200 -0.119 0.000 1.096 158 S CB -0.254 62.906 63.200 -0.066 0.000 1.032 158 S HN 0.454 nan 8.310 nan 0.000 0.498 159 F N 1.935 122.018 119.950 0.221 0.000 2.504 159 F HA 0.187 4.721 4.527 0.012 0.000 0.369 159 F C 1.576 177.435 175.800 0.099 0.000 1.082 159 F CA -0.801 57.315 58.000 0.194 0.000 1.216 159 F CB 0.331 39.465 39.000 0.223 0.000 1.108 159 F HN 0.677 nan 8.300 nan 0.000 0.554 160 C N 1.662 121.051 119.300 0.148 0.000 3.785 160 C HA 0.464 4.931 4.460 0.011 0.000 0.312 160 C C -0.548 174.444 174.990 0.003 0.000 1.566 160 C CA -0.727 58.302 59.018 0.019 0.000 1.837 160 C CB -1.292 26.386 27.740 -0.104 0.000 2.826 160 C HN 0.732 nan 8.230 nan 0.000 0.667 161 Y N 0.738 120.911 120.300 -0.211 0.000 2.592 161 Y HA 0.695 5.251 4.550 0.011 0.000 0.334 161 Y C -1.345 174.479 175.900 -0.127 0.000 1.136 161 Y CA -1.161 56.806 58.100 -0.221 0.000 1.042 161 Y CB 1.545 39.648 38.460 -0.594 0.000 1.325 161 Y HN 0.278 nan 8.280 nan 0.000 0.457 162 M N 5.450 124.447 119.600 -1.005 0.000 2.277 162 M HA 0.348 4.835 4.480 0.011 0.000 0.282 162 M C -1.892 173.818 176.300 -0.983 0.000 1.074 162 M CA -0.508 54.336 55.300 -0.761 0.000 0.954 162 M CB 1.294 33.651 32.600 -0.405 0.000 1.672 162 M HN 0.812 nan 8.290 nan 0.000 0.471 163 H N 4.688 123.447 119.070 -0.519 0.000 2.886 163 H HA 0.164 4.726 4.556 0.011 0.000 0.329 163 H C 0.013 175.229 175.328 -0.186 0.000 1.044 163 H CA 0.864 56.790 56.048 -0.202 0.000 1.456 163 H CB 0.726 30.480 29.762 -0.013 0.000 1.464 163 H HN 0.739 nan 8.280 nan 0.000 0.573 164 H N 1.375 120.491 119.070 0.075 0.000 2.179 164 H HA 0.185 4.748 4.556 0.011 0.000 0.246 164 H C 0.260 175.756 175.328 0.280 0.000 0.904 164 H CA 0.252 56.401 56.048 0.169 0.000 1.113 164 H CB 1.074 30.897 29.762 0.101 0.000 1.396 164 H HN 0.396 nan 8.280 nan 0.000 0.484 165 M N 1.271 121.105 119.600 0.390 0.000 2.465 165 M HA 0.253 4.740 4.480 0.011 0.000 0.316 165 M C -0.471 175.948 176.300 0.199 0.000 1.121 165 M CA -0.447 55.003 55.300 0.250 0.000 0.934 165 M CB 2.515 35.272 32.600 0.262 0.000 1.692 165 M HN 0.150 nan 8.290 nan 0.000 0.444 166 E N 2.852 123.143 120.200 0.152 0.000 2.081 166 E HA 0.498 4.855 4.350 0.011 0.000 0.276 166 E C -1.194 175.496 176.600 0.150 0.000 0.950 166 E CA -0.406 56.139 56.400 0.242 0.000 0.776 166 E CB 0.993 30.816 29.700 0.205 0.000 1.094 166 E HN 0.586 nan 8.360 nan 0.000 0.402 167 L N 6.291 127.589 121.223 0.125 0.000 2.464 167 L HA 0.169 4.516 4.340 0.011 0.000 0.264 167 L C -1.129 175.774 176.870 0.054 0.000 1.199 167 L CA -1.242 53.637 54.840 0.064 0.000 0.818 167 L CB 0.532 42.603 42.059 0.021 0.000 1.102 167 L HN 0.620 nan 8.230 nan 0.000 0.473 168 P HA -0.101 nan 4.420 nan 0.000 0.222 168 P C 0.933 178.245 177.300 0.019 0.000 1.147 168 P CA 1.109 64.230 63.100 0.035 0.000 0.790 168 P CB 0.043 31.765 31.700 0.037 0.000 0.780 169 T N -2.521 112.042 114.554 0.014 0.000 3.067 169 T HA 0.284 4.641 4.350 0.011 0.000 0.257 169 T C 1.627 176.308 174.700 -0.030 0.000 1.105 169 T CA 1.014 63.112 62.100 -0.003 0.000 1.104 169 T CB -0.045 68.825 68.868 0.003 0.000 0.925 169 T HN 0.297 nan 8.240 nan 0.000 0.498 170 G N 1.184 109.960 108.800 -0.041 0.000 2.481 170 G HA2 -0.209 3.758 3.960 0.011 0.000 0.200 170 G HA3 -0.209 3.758 3.960 0.011 0.000 0.200 170 G C 0.294 175.075 174.900 -0.198 0.000 1.012 170 G CA -0.295 44.747 45.100 -0.097 0.000 0.676 170 G HN 0.771 nan 8.290 nan 0.000 0.488 171 V N -0.456 119.374 119.914 -0.141 0.000 3.287 171 V HA 0.587 4.714 4.120 0.011 0.000 0.306 171 V C 0.380 176.432 176.094 -0.070 0.000 1.103 171 V CA -0.247 61.959 62.300 -0.157 0.000 1.159 171 V CB 0.580 32.362 31.823 -0.067 0.000 1.036 171 V HN 0.434 nan 8.190 nan 0.000 0.487 172 H N 0.663 119.773 119.070 0.068 0.000 2.569 172 H HA 0.798 5.361 4.556 0.011 0.000 0.357 172 H C -0.054 175.370 175.328 0.159 0.000 1.153 172 H CA -0.275 55.879 56.048 0.177 0.000 1.193 172 H CB 1.951 31.948 29.762 0.392 0.000 1.602 172 H HN 1.102 nan 8.280 nan 0.000 0.523 173 A N 1.731 124.743 122.820 0.319 0.000 2.401 173 A HA 0.810 5.137 4.320 0.011 0.000 0.310 173 A C -0.290 177.577 177.584 0.470 0.000 1.075 173 A CA -0.054 52.132 52.037 0.248 0.000 0.746 173 A CB 1.646 20.546 19.000 -0.166 0.000 1.277 173 A HN 0.828 nan 8.150 nan 0.000 0.425 174 G N -0.584 108.481 108.800 0.441 0.000 2.682 174 G HA2 0.726 4.693 3.960 0.011 0.000 0.303 174 G HA3 0.726 4.693 3.960 0.011 0.000 0.303 174 G C -0.492 174.208 174.900 -0.334 0.000 1.341 174 G CA 0.275 45.332 45.100 -0.071 0.000 0.784 174 G HN 1.443 nan 8.290 nan 0.000 0.497 175 T N -1.801 112.409 114.554 -0.573 0.000 2.940 175 T HA 0.650 5.007 4.350 0.011 0.000 0.288 175 T C -0.026 174.538 174.700 -0.228 0.000 1.045 175 T CA -0.082 61.690 62.100 -0.547 0.000 1.018 175 T CB 1.819 70.223 68.868 -0.772 0.000 1.151 175 T HN 0.718 nan 8.240 nan 0.000 0.529 176 D N 0.511 120.725 120.400 -0.310 0.000 2.325 176 D HA 0.099 4.745 4.640 0.011 0.000 0.262 176 D C 0.921 177.037 176.300 -0.307 0.000 1.263 176 D CA -0.805 53.091 54.000 -0.174 0.000 1.020 176 D CB 0.054 40.729 40.800 -0.208 0.000 1.117 176 D HN 0.298 nan 8.370 nan 0.000 0.545 177 L N -0.579 120.408 121.223 -0.392 0.000 2.653 177 L HA 0.151 4.498 4.340 0.011 0.000 0.231 177 L C 1.409 177.867 176.870 -0.686 0.000 1.153 177 L CA 0.621 55.007 54.840 -0.756 0.000 0.933 177 L CB -0.869 40.339 42.059 -1.418 0.000 1.175 177 L HN 0.595 nan 8.230 nan 0.000 0.473 178 E N -0.127 119.851 120.200 -0.370 0.000 2.476 178 E HA 0.099 4.456 4.350 0.011 0.000 0.199 178 E C 1.292 177.771 176.600 -0.201 0.000 1.021 178 E CA 0.589 56.854 56.400 -0.225 0.000 0.907 178 E CB 0.618 30.243 29.700 -0.124 0.000 0.974 178 E HN 0.460 nan 8.360 nan 0.000 0.489 179 G N 1.949 110.595 108.800 -0.258 0.000 2.176 179 G HA2 -0.239 3.728 3.960 0.011 0.000 0.232 179 G HA3 -0.239 3.728 3.960 0.011 0.000 0.232 179 G C 0.104 174.843 174.900 -0.268 0.000 0.986 179 G CA 0.183 45.136 45.100 -0.245 0.000 0.643 179 G HN 0.102 nan 8.290 nan 0.000 0.522 180 K N 0.462 120.707 120.400 -0.258 0.000 2.339 180 K HA 0.583 4.910 4.320 0.011 0.000 0.286 180 K C 0.384 176.792 176.600 -0.319 0.000 1.050 180 K CA -0.466 55.688 56.287 -0.223 0.000 0.956 180 K CB 0.169 32.547 32.500 -0.204 0.000 0.990 180 K HN 0.140 nan 8.250 nan 0.000 0.475 181 F N 2.190 121.990 119.950 -0.249 0.000 2.539 181 F HA 0.030 4.564 4.527 0.012 0.000 0.340 181 F C 0.306 175.988 175.800 -0.197 0.000 1.185 181 F CA 0.477 58.374 58.000 -0.170 0.000 1.333 181 F CB 0.402 39.373 39.000 -0.048 0.000 1.152 181 F HN 0.414 nan 8.300 nan 0.000 0.602 182 Y N 1.843 122.336 120.300 0.322 0.000 2.341 182 Y HA 0.489 5.046 4.550 0.012 0.000 0.340 182 Y C 0.726 176.832 175.900 0.343 0.000 0.997 182 Y CA 0.098 58.362 58.100 0.275 0.000 1.149 182 Y CB 0.815 39.468 38.460 0.321 0.000 1.171 182 Y HN 0.840 nan 8.280 nan 0.000 0.494 183 G N 4.195 113.032 108.800 0.062 0.000 2.660 183 G HA2 -0.197 3.770 3.960 0.011 0.000 0.215 183 G HA3 -0.197 3.770 3.960 0.011 0.000 0.215 183 G C -2.180 172.592 174.900 -0.213 0.000 1.345 183 G CA -0.601 44.369 45.100 -0.216 0.000 0.877 183 G HN 0.509 nan 8.290 nan 0.000 0.549 184 P HA 0.289 nan 4.420 nan 0.000 0.253 184 P C 0.252 177.256 177.300 -0.493 0.000 1.260 184 P CA 0.058 62.891 63.100 -0.445 0.000 0.800 184 P CB -0.131 31.302 31.700 -0.444 0.000 1.162 185 F N 1.232 121.055 119.950 -0.212 0.000 2.410 185 F HA 0.271 4.805 4.527 0.012 0.000 0.334 185 F C 1.289 176.476 175.800 -1.022 0.000 1.134 185 F CA -0.570 57.167 58.000 -0.439 0.000 1.227 185 F CB 0.393 39.239 39.000 -0.257 0.000 1.194 185 F HN -0.232 nan 8.300 nan 0.000 0.571 186 V N -1.781 117.749 119.914 -0.641 0.000 3.078 186 V HA 0.477 4.604 4.120 0.011 0.000 0.311 186 V C -1.165 174.764 176.094 -0.276 0.000 1.138 186 V CA -1.338 60.591 62.300 -0.618 0.000 1.007 186 V CB 1.919 33.614 31.823 -0.213 0.000 1.045 186 V HN 0.657 nan 8.190 nan 0.000 0.432 187 D N 1.852 122.273 120.400 0.035 0.000 2.608 187 D HA 0.368 5.015 4.640 0.011 0.000 0.224 187 D C 0.218 176.668 176.300 0.249 0.000 1.123 187 D CA -0.087 54.085 54.000 0.287 0.000 1.030 187 D CB -0.342 40.740 40.800 0.470 0.000 1.093 187 D HN 0.886 nan 8.370 nan 0.000 0.497 188 R N -0.904 119.667 120.500 0.119 0.000 2.663 188 R HA 0.317 4.664 4.340 0.011 0.000 0.267 188 R C -1.106 175.217 176.300 0.038 0.000 1.038 188 R CA -0.972 55.176 56.100 0.080 0.000 0.886 188 R CB 0.896 31.242 30.300 0.077 0.000 1.249 188 R HN -0.155 nan 8.270 nan 0.000 0.463 189 Q N 2.285 122.097 119.800 0.019 0.000 2.402 189 Q HA 0.251 4.598 4.340 0.011 0.000 0.238 189 Q C -0.759 175.252 176.000 0.019 0.000 1.126 189 Q CA 0.398 56.211 55.803 0.016 0.000 0.904 189 Q CB 1.370 30.110 28.738 0.004 0.000 1.357 189 Q HN 0.832 nan 8.270 nan 0.000 0.491 190 T N -2.743 111.828 114.554 0.028 0.000 2.749 190 T HA 0.482 4.839 4.350 0.011 0.000 0.310 190 T C 0.866 175.589 174.700 0.038 0.000 1.496 190 T CA -0.367 61.748 62.100 0.026 0.000 1.006 190 T CB 0.861 69.739 68.868 0.017 0.000 1.457 190 T HN 0.291 nan 8.240 nan 0.000 0.497 191 A N 0.603 123.442 122.820 0.031 0.000 1.826 191 A HA -0.273 4.054 4.320 0.011 0.000 0.267 191 A C 1.103 178.726 177.584 0.065 0.000 2.510 191 A CA 3.006 55.065 52.037 0.038 0.000 0.865 191 A CB -1.806 17.208 19.000 0.024 0.000 0.830 191 A HN 1.592 nan 8.150 nan 0.000 0.508 192 Q N -3.182 116.659 119.800 0.068 0.000 2.369 192 Q HA 0.023 4.370 4.340 0.011 0.000 0.339 192 Q C -0.334 175.759 176.000 0.155 0.000 1.305 192 Q CA 0.976 56.858 55.803 0.132 0.000 0.876 192 Q CB -1.379 27.487 28.738 0.214 0.000 1.016 192 Q HN 1.727 nan 8.270 nan 0.000 0.313 193 A N 2.763 125.616 122.820 0.056 0.000 2.539 193 A HA 0.639 4.966 4.320 0.011 0.000 0.306 193 A C 0.464 178.101 177.584 0.088 0.000 1.392 193 A CA 0.348 52.412 52.037 0.045 0.000 1.060 193 A CB 0.106 19.095 19.000 -0.019 0.000 1.134 193 A HN 0.976 nan 8.150 nan 0.000 0.542 194 A N 3.277 126.226 122.820 0.214 0.000 2.343 194 A HA 0.583 4.910 4.320 0.011 0.000 0.305 194 A C 0.983 178.654 177.584 0.144 0.000 1.308 194 A CA 0.227 52.431 52.037 0.278 0.000 0.949 194 A CB -0.279 18.895 19.000 0.291 0.000 1.148 194 A HN 1.134 nan 8.150 nan 0.000 0.545 195 G N 1.067 109.937 108.800 0.117 0.000 2.504 195 G HA2 0.421 4.388 3.960 0.011 0.000 0.257 195 G HA3 0.421 4.388 3.960 0.011 0.000 0.257 195 G C 0.219 175.152 174.900 0.055 0.000 1.451 195 G CA -0.264 44.877 45.100 0.067 0.000 1.059 195 G HN 0.605 nan 8.290 nan 0.000 0.550 196 T N 0.879 115.453 114.554 0.033 0.000 2.871 196 T HA 0.180 4.537 4.350 0.011 0.000 0.296 196 T C -0.157 174.546 174.700 0.005 0.000 0.998 196 T CA 0.494 62.603 62.100 0.015 0.000 1.162 196 T CB 0.678 69.551 68.868 0.009 0.000 0.947 196 T HN 0.432 nan 8.240 nan 0.000 0.536 197 D N 2.191 122.586 120.400 -0.009 0.000 2.225 197 D HA 0.484 5.131 4.640 0.011 0.000 0.249 197 D C -0.058 176.208 176.300 -0.057 0.000 1.052 197 D CA -0.268 53.711 54.000 -0.035 0.000 0.909 197 D CB 0.957 41.732 40.800 -0.041 0.000 1.186 197 D HN 0.599 nan 8.370 nan 0.000 0.431 198 T N -0.880 113.621 114.554 -0.088 0.000 2.903 198 T HA 0.519 4.876 4.350 0.011 0.000 0.299 198 T C -0.223 174.354 174.700 -0.206 0.000 1.093 198 T CA -0.948 61.081 62.100 -0.117 0.000 1.002 198 T CB 1.215 70.037 68.868 -0.076 0.000 1.127 198 T HN 0.200 nan 8.240 nan 0.000 0.488 199 T N 2.282 116.620 114.554 -0.359 0.000 2.919 199 T HA 0.369 4.726 4.350 0.011 0.000 0.302 199 T C 0.460 174.897 174.700 -0.439 0.000 1.031 199 T CA -0.396 61.365 62.100 -0.565 0.000 1.127 199 T CB -0.037 68.088 68.868 -1.239 0.000 0.952 199 T HN 0.535 nan 8.240 nan 0.000 0.540 200 I N 3.529 123.919 120.570 -0.299 0.000 2.294 200 I HA 0.087 4.264 4.170 0.011 0.000 0.295 200 I C 1.656 177.725 176.117 -0.080 0.000 1.098 200 I CA -0.336 60.869 61.300 -0.159 0.000 1.277 200 I CB 0.330 38.253 38.000 -0.129 0.000 1.434 200 I HN 0.731 nan 8.210 nan 0.000 0.498 201 T N 4.936 119.513 114.554 0.039 0.000 2.684 201 T HA -0.213 4.144 4.350 0.011 0.000 0.267 201 T C 1.855 176.648 174.700 0.155 0.000 1.036 201 T CA 1.303 63.556 62.100 0.255 0.000 1.148 201 T CB -0.137 68.966 68.868 0.392 0.000 0.863 201 T HN 0.561 nan 8.240 nan 0.000 0.436 202 L N 1.881 123.111 121.223 0.012 0.000 2.081 202 L HA -0.152 4.195 4.340 0.011 0.000 0.212 202 L C 1.871 178.775 176.870 0.056 0.000 1.080 202 L CA 1.785 56.608 54.840 -0.028 0.000 0.754 202 L CB -0.729 41.166 42.059 -0.273 0.000 0.893 202 L HN 0.093 nan 8.230 nan 0.000 0.433 203 N N -0.861 117.864 118.700 0.041 0.000 2.216 203 N HA -0.098 4.649 4.740 0.011 0.000 0.183 203 N C 1.822 177.425 175.510 0.154 0.000 1.017 203 N CA 1.573 54.678 53.050 0.093 0.000 0.861 203 N CB -0.397 38.106 38.487 0.026 0.000 0.986 203 N HN 0.297 nan 8.380 nan 0.000 0.428 204 V N 1.258 121.250 119.914 0.129 0.000 2.358 204 V HA -0.127 3.999 4.120 0.011 0.000 0.246 204 V C 2.276 178.487 176.094 0.196 0.000 1.047 204 V CA 1.090 63.494 62.300 0.174 0.000 1.035 204 V CB -0.546 31.401 31.823 0.205 0.000 0.658 204 V HN 0.214 nan 8.190 nan 0.000 0.452 205 L N 0.298 121.614 121.223 0.155 0.000 2.083 205 L HA -0.147 4.200 4.340 0.011 0.000 0.209 205 L C 2.703 179.689 176.870 0.193 0.000 1.083 205 L CA 1.541 56.442 54.840 0.102 0.000 0.752 205 L CB -0.753 41.381 42.059 0.125 0.000 0.899 205 L HN 0.354 nan 8.230 nan 0.000 0.433 206 A N -0.951 122.016 122.820 0.245 0.000 1.930 206 A HA -0.255 4.072 4.320 0.011 0.000 0.217 206 A C 2.007 179.704 177.584 0.188 0.000 1.175 206 A CA 1.272 53.465 52.037 0.261 0.000 0.627 206 A CB -0.917 18.213 19.000 0.217 0.000 0.815 206 A HN 0.621 nan 8.150 nan 0.000 0.443 207 W N 0.455 121.726 121.300 -0.049 0.000 2.436 207 W HA -0.023 4.643 4.660 0.010 0.000 0.284 207 W C 1.647 177.981 176.519 -0.308 0.000 1.225 207 W CA 1.395 58.608 57.345 -0.221 0.000 1.271 207 W CB -0.138 29.241 29.460 -0.136 0.000 1.114 207 W HN 0.237 nan 8.180 nan 0.000 0.559 208 L N -0.852 120.249 121.223 -0.203 0.000 2.109 208 L HA -0.230 4.116 4.340 0.011 0.000 0.207 208 L C 2.207 178.880 176.870 -0.329 0.000 1.086 208 L CA 1.108 55.642 54.840 -0.509 0.000 0.760 208 L CB -1.024 40.712 42.059 -0.538 0.000 0.910 208 L HN -0.043 nan 8.230 nan 0.000 0.437 209 Y N -0.008 120.202 120.300 -0.149 0.000 2.224 209 Y HA -0.200 4.357 4.550 0.011 0.000 0.289 209 Y C 2.632 178.418 175.900 -0.191 0.000 1.146 209 Y CA 1.078 59.111 58.100 -0.111 0.000 1.182 209 Y CB -0.670 37.749 38.460 -0.068 0.000 0.983 209 Y HN 0.122 nan 8.280 nan 0.000 0.524 210 A N -0.200 122.518 122.820 -0.171 0.000 1.972 210 A HA -0.104 4.223 4.320 0.011 0.000 0.219 210 A C 2.417 179.694 177.584 -0.512 0.000 1.169 210 A CA 1.656 53.453 52.037 -0.401 0.000 0.635 210 A CB -1.058 17.503 19.000 -0.733 0.000 0.810 210 A HN 0.393 nan 8.150 nan 0.000 0.446 211 A N -0.612 121.877 122.820 -0.551 0.000 1.897 211 A HA 0.079 4.406 4.320 0.011 0.000 0.215 211 A C 2.199 179.683 177.584 -0.166 0.000 1.181 211 A CA 1.559 53.337 52.037 -0.432 0.000 0.620 211 A CB -0.796 17.916 19.000 -0.480 0.000 0.821 211 A HN 0.342 nan 8.150 nan 0.000 0.443 212 V N 0.275 120.144 119.914 -0.076 0.000 2.295 212 V HA -0.273 3.854 4.120 0.011 0.000 0.246 212 V C 2.416 178.463 176.094 -0.077 0.000 1.049 212 V CA 2.031 64.279 62.300 -0.086 0.000 1.024 212 V CB -0.747 31.044 31.823 -0.053 0.000 0.648 212 V HN 0.564 nan 8.190 nan 0.000 0.447 213 I N 0.645 121.179 120.570 -0.061 0.000 2.151 213 I HA -0.291 3.885 4.170 0.011 0.000 0.243 213 I C 2.272 178.358 176.117 -0.052 0.000 1.080 213 I CA 1.716 62.988 61.300 -0.047 0.000 1.339 213 I CB -0.477 37.499 38.000 -0.040 0.000 1.039 213 I HN 0.384 nan 8.210 nan 0.000 0.409 214 N N 0.235 118.888 118.700 -0.079 0.000 2.459 214 N HA -0.060 4.687 4.740 0.011 0.000 0.181 214 N C 1.477 176.960 175.510 -0.046 0.000 1.046 214 N CA 1.327 54.345 53.050 -0.052 0.000 0.904 214 N CB 0.656 39.106 38.487 -0.060 0.000 0.964 214 N HN 0.603 nan 8.380 nan 0.000 0.444 215 G N 0.317 109.078 108.800 -0.064 0.000 2.428 215 G HA2 -0.202 3.765 3.960 0.011 0.000 0.199 215 G HA3 -0.202 3.765 3.960 0.011 0.000 0.199 215 G C -0.228 174.628 174.900 -0.073 0.000 1.005 215 G CA -0.324 44.741 45.100 -0.059 0.000 0.671 215 G HN 0.260 nan 8.290 nan 0.000 0.485 216 D N 1.696 122.058 120.400 -0.063 0.000 2.348 216 D HA 0.398 5.045 4.640 0.011 0.000 0.259 216 D C 1.486 177.657 176.300 -0.215 0.000 1.296 216 D CA 0.117 54.097 54.000 -0.032 0.000 0.931 216 D CB 0.140 40.964 40.800 0.040 0.000 1.067 216 D HN 0.676 nan 8.370 nan 0.000 0.503 217 R N 4.077 124.362 120.500 -0.358 0.000 2.642 217 R HA 0.120 4.467 4.340 0.011 0.000 0.435 217 R C 1.287 177.104 176.300 -0.805 0.000 1.046 217 R CA -0.607 54.987 56.100 -0.843 0.000 1.103 217 R CB -0.563 29.421 30.300 -0.527 0.000 1.425 217 R HN 0.419 nan 8.270 nan 0.000 0.586 218 W N 1.019 122.022 121.300 -0.495 0.000 2.465 218 W HA -0.095 4.571 4.660 0.010 0.000 0.268 218 W C 0.517 176.904 176.519 -0.220 0.000 1.242 218 W CA 0.268 57.459 57.345 -0.257 0.000 1.248 218 W CB -0.682 28.725 29.460 -0.089 0.000 1.118 218 W HN 0.131 nan 8.180 nan 0.000 0.587 219 F N 0.786 120.277 119.950 -0.765 0.000 2.558 219 F HA 0.298 4.832 4.527 0.011 0.000 0.298 219 F C 1.251 176.858 175.800 -0.323 0.000 1.119 219 F CA -0.521 57.036 58.000 -0.738 0.000 1.451 219 F CB -1.475 36.869 39.000 -1.093 0.000 1.091 219 F HN -0.343 nan 8.300 nan 0.000 0.563 220 L N 2.301 123.215 121.223 -0.514 0.000 2.482 220 L HA 0.113 4.460 4.340 0.011 0.000 0.273 220 L C -0.287 176.523 176.870 -0.100 0.000 1.228 220 L CA -0.028 54.653 54.840 -0.266 0.000 0.827 220 L CB 0.271 42.115 42.059 -0.359 0.000 1.099 220 L HN 0.439 nan 8.230 nan 0.000 0.494 221 N N -0.445 118.233 118.700 -0.037 0.000 3.106 221 N HA 0.301 5.048 4.740 0.011 0.000 0.253 221 N C -0.900 174.650 175.510 0.066 0.000 1.506 221 N CA -0.983 52.092 53.050 0.042 0.000 0.876 221 N CB 1.167 39.706 38.487 0.085 0.000 1.452 221 N HN 0.351 nan 8.380 nan 0.000 0.542 222 R N -0.385 120.201 120.500 0.144 0.000 2.865 222 R HA 0.369 4.716 4.340 0.011 0.000 0.370 222 R C -1.017 175.292 176.300 0.015 0.000 1.168 222 R CA -0.273 55.861 56.100 0.057 0.000 1.058 222 R CB -0.305 29.992 30.300 -0.005 0.000 1.419 222 R HN 0.524 nan 8.270 nan 0.000 0.580 223 F N 0.202 120.141 119.950 -0.019 0.000 2.627 223 F HA 0.143 4.676 4.527 0.011 0.000 0.329 223 F C 0.671 176.464 175.800 -0.011 0.000 1.378 223 F CA -0.351 57.643 58.000 -0.010 0.000 1.134 223 F CB 1.237 40.235 39.000 -0.003 0.000 1.229 223 F HN -0.081 nan 8.300 nan 0.000 0.537 224 T N 0.694 115.275 114.554 0.046 0.000 2.923 224 T HA -0.037 4.320 4.350 0.011 0.000 0.309 224 T C 0.489 175.220 174.700 0.051 0.000 1.059 224 T CA 0.880 62.995 62.100 0.025 0.000 1.133 224 T CB 0.416 69.276 68.868 -0.013 0.000 1.053 224 T HN 0.467 nan 8.240 nan 0.000 0.530 225 T N 2.907 117.484 114.554 0.038 0.000 2.940 225 T HA 0.613 4.970 4.350 0.011 0.000 0.288 225 T C -0.186 174.546 174.700 0.055 0.000 1.045 225 T CA -0.706 61.433 62.100 0.065 0.000 1.018 225 T CB 1.125 70.049 68.868 0.094 0.000 1.151 225 T HN 0.790 nan 8.240 nan 0.000 0.529 226 T N 2.973 117.576 114.554 0.082 0.000 2.899 226 T HA 0.279 4.636 4.350 0.011 0.000 0.284 226 T C 1.359 176.132 174.700 0.122 0.000 1.004 226 T CA -0.648 61.501 62.100 0.081 0.000 1.043 226 T CB 1.063 69.976 68.868 0.075 0.000 1.013 226 T HN 0.463 nan 8.240 nan 0.000 0.518 227 L N 1.804 123.093 121.223 0.110 0.000 2.093 227 L HA -0.051 4.295 4.340 0.011 0.000 0.208 227 L C 2.149 179.124 176.870 0.176 0.000 1.085 227 L CA 1.702 56.637 54.840 0.158 0.000 0.755 227 L CB -0.641 41.486 42.059 0.112 0.000 0.904 227 L HN 0.540 nan 8.230 nan 0.000 0.435 228 N N -0.153 118.617 118.700 0.116 0.000 2.084 228 N HA -0.177 4.570 4.740 0.011 0.000 0.190 228 N C 1.327 176.892 175.510 0.092 0.000 1.030 228 N CA 1.726 54.830 53.050 0.089 0.000 0.849 228 N CB -0.314 38.210 38.487 0.063 0.000 1.012 228 N HN 0.413 nan 8.380 nan 0.000 0.423 229 D N 0.352 120.817 120.400 0.109 0.000 2.178 229 D HA -0.095 4.552 4.640 0.011 0.000 0.202 229 D C 1.667 178.049 176.300 0.136 0.000 0.974 229 D CA 0.371 54.434 54.000 0.104 0.000 0.841 229 D CB -0.391 40.471 40.800 0.103 0.000 0.953 229 D HN 0.189 nan 8.370 nan 0.000 0.478 230 F N 1.907 121.875 119.950 0.031 0.000 2.113 230 F HA -0.089 4.444 4.527 0.011 0.000 0.297 230 F C 1.830 177.649 175.800 0.032 0.000 1.103 230 F CA 1.044 59.058 58.000 0.023 0.000 1.248 230 F CB -0.242 38.771 39.000 0.023 0.000 0.999 230 F HN -0.178 nan 8.300 nan 0.000 0.475 231 N N 0.916 119.574 118.700 -0.071 0.000 2.223 231 N HA -0.147 4.600 4.740 0.011 0.000 0.185 231 N C 2.045 177.480 175.510 -0.125 0.000 1.016 231 N CA 1.384 54.345 53.050 -0.148 0.000 0.863 231 N CB -0.475 38.026 38.487 0.024 0.000 0.983 231 N HN 0.372 nan 8.380 nan 0.000 0.429 232 L N 0.162 121.349 121.223 -0.060 0.000 2.017 232 L HA -0.122 4.224 4.340 0.011 0.000 0.208 232 L C 2.190 179.029 176.870 -0.053 0.000 1.073 232 L CA 0.818 55.637 54.840 -0.036 0.000 0.745 232 L CB -0.390 41.669 42.059 -0.001 0.000 0.894 232 L HN -0.036 nan 8.230 nan 0.000 0.432 233 V N -0.178 119.693 119.914 -0.072 0.000 2.427 233 V HA -0.232 3.895 4.120 0.011 0.000 0.248 233 V C 2.725 178.791 176.094 -0.047 0.000 1.051 233 V CA 1.569 63.859 62.300 -0.016 0.000 1.048 233 V CB -0.876 30.946 31.823 -0.002 0.000 0.666 233 V HN 0.461 nan 8.190 nan 0.000 0.456 234 A N 0.125 122.763 122.820 -0.303 0.000 1.908 234 A HA -0.240 4.086 4.320 0.011 0.000 0.218 234 A C 2.228 179.793 177.584 -0.032 0.000 1.181 234 A CA 2.179 54.031 52.037 -0.309 0.000 0.627 234 A CB -0.469 18.215 19.000 -0.526 0.000 0.818 234 A HN 0.419 nan 8.150 nan 0.000 0.445 235 M N -0.496 119.081 119.600 -0.039 0.000 2.117 235 M HA -0.109 4.378 4.480 0.011 0.000 0.262 235 M C 2.027 178.325 176.300 -0.003 0.000 1.065 235 M CA 1.929 57.230 55.300 0.002 0.000 1.114 235 M CB -1.320 31.271 32.600 -0.014 0.000 1.361 235 M HN 0.511 nan 8.290 nan 0.000 0.408 236 K N -0.433 119.942 120.400 -0.042 0.000 2.148 236 K HA -0.147 4.179 4.320 0.011 0.000 0.204 236 K C 0.870 177.320 176.600 -0.250 0.000 1.050 236 K CA 1.179 57.372 56.287 -0.156 0.000 0.942 236 K CB 0.040 32.407 32.500 -0.222 0.000 0.724 236 K HN 0.287 nan 8.250 nan 0.000 0.446 237 Y N 0.365 120.655 120.300 -0.016 0.000 2.532 237 Y HA 0.159 4.716 4.550 0.012 0.000 0.283 237 Y C -0.044 175.961 175.900 0.176 0.000 1.181 237 Y CA -0.421 57.701 58.100 0.037 0.000 1.256 237 Y CB 0.090 38.522 38.460 -0.047 0.000 1.112 237 Y HN 0.131 nan 8.280 nan 0.000 0.521 238 N N 0.222 119.047 118.700 0.208 0.000 2.746 238 N HA -0.260 4.487 4.740 0.011 0.000 0.250 238 N C -1.579 174.054 175.510 0.206 0.000 1.055 238 N CA 0.419 53.562 53.050 0.156 0.000 0.699 238 N CB -1.463 37.074 38.487 0.083 0.000 0.919 238 N HN 0.291 nan 8.380 nan 0.000 0.548 239 Y N 0.047 120.346 120.300 -0.001 0.000 2.487 239 Y HA 0.441 4.998 4.550 0.011 0.000 0.337 239 Y C 0.833 176.725 175.900 -0.012 0.000 1.076 239 Y CA -0.887 57.206 58.100 -0.013 0.000 1.115 239 Y CB 0.980 39.420 38.460 -0.034 0.000 1.235 239 Y HN 0.034 nan 8.280 nan 0.000 0.468 240 E N 3.407 123.663 120.200 0.093 0.000 2.384 240 E HA 0.135 4.492 4.350 0.011 0.000 0.266 240 E C -2.409 174.279 176.600 0.146 0.000 1.012 240 E CA -1.627 54.826 56.400 0.090 0.000 0.901 240 E CB 0.337 30.070 29.700 0.056 0.000 0.967 240 E HN 0.285 nan 8.360 nan 0.000 0.435 241 P HA -0.029 nan 4.420 nan 0.000 0.265 241 P C -0.324 177.121 177.300 0.241 0.000 1.193 241 P CA -0.110 63.070 63.100 0.133 0.000 0.765 241 P CB 0.343 32.100 31.700 0.094 0.000 0.823 242 L N 4.350 125.741 121.223 0.281 0.000 2.305 242 L HA 0.376 4.723 4.340 0.011 0.000 0.281 242 L C 0.472 177.463 176.870 0.201 0.000 1.085 242 L CA 0.517 55.605 54.840 0.413 0.000 0.813 242 L CB 0.483 42.841 42.059 0.498 0.000 1.157 242 L HN 0.454 nan 8.230 nan 0.000 0.436 243 T N 0.541 115.085 114.554 -0.017 0.000 2.948 243 T HA 0.275 4.632 4.350 0.011 0.000 0.285 243 T C 0.563 175.204 174.700 -0.099 0.000 1.019 243 T CA -0.584 61.409 62.100 -0.178 0.000 1.013 243 T CB 1.350 69.976 68.868 -0.404 0.000 1.117 243 T HN 0.494 nan 8.240 nan 0.000 0.533 244 Q N 0.172 119.938 119.800 -0.057 0.000 2.170 244 Q HA -0.133 4.214 4.340 0.011 0.000 0.203 244 Q C 1.671 177.667 176.000 -0.007 0.000 0.976 244 Q CA 1.764 57.563 55.803 -0.008 0.000 0.858 244 Q CB -0.709 28.029 28.738 -0.001 0.000 0.907 244 Q HN 0.750 nan 8.270 nan 0.000 0.433 245 D N -1.103 119.260 120.400 -0.062 0.000 2.144 245 D HA -0.171 4.476 4.640 0.011 0.000 0.199 245 D C 1.480 177.838 176.300 0.096 0.000 0.984 245 D CA 1.077 55.069 54.000 -0.013 0.000 0.834 245 D CB 0.059 40.831 40.800 -0.046 0.000 0.955 245 D HN 0.456 nan 8.370 nan 0.000 0.465 246 H N 0.190 119.305 119.070 0.075 0.000 2.353 246 H HA -0.053 4.510 4.556 0.012 0.000 0.300 246 H C 2.467 177.841 175.328 0.077 0.000 1.090 246 H CA 0.417 56.516 56.048 0.086 0.000 1.327 246 H CB -0.597 29.230 29.762 0.108 0.000 1.383 246 H HN 0.042 nan 8.280 nan 0.000 0.508 247 V N 1.387 121.409 119.914 0.180 0.000 2.343 247 V HA -0.209 3.918 4.120 0.011 0.000 0.247 247 V C 2.002 178.142 176.094 0.077 0.000 1.051 247 V CA 1.941 64.307 62.300 0.111 0.000 1.036 247 V CB -0.347 31.522 31.823 0.077 0.000 0.654 247 V HN 0.313 nan 8.190 nan 0.000 0.451 248 D N 0.183 120.626 120.400 0.071 0.000 2.104 248 D HA -0.135 4.512 4.640 0.011 0.000 0.194 248 D C 2.063 178.398 176.300 0.058 0.000 0.994 248 D CA 1.417 55.449 54.000 0.054 0.000 0.830 248 D CB -0.251 40.580 40.800 0.050 0.000 0.959 248 D HN 0.386 nan 8.370 nan 0.000 0.452 249 I N 0.350 120.975 120.570 0.091 0.000 2.361 249 I HA -0.187 3.990 4.170 0.011 0.000 0.251 249 I C 1.691 177.844 176.117 0.061 0.000 1.133 249 I CA 0.556 61.913 61.300 0.095 0.000 1.413 249 I CB 0.020 38.102 38.000 0.138 0.000 1.073 249 I HN -0.056 nan 8.210 nan 0.000 0.424 250 L N 0.531 121.785 121.223 0.052 0.000 2.660 250 L HA 0.063 4.410 4.340 0.011 0.000 0.238 250 L C 2.163 178.968 176.870 -0.108 0.000 1.161 250 L CA -0.036 54.793 54.840 -0.019 0.000 0.937 250 L CB -0.649 41.441 42.059 0.051 0.000 1.122 250 L HN 0.213 nan 8.230 nan 0.000 0.435 251 G N 1.312 110.079 108.800 -0.055 0.000 2.524 251 G HA2 -0.181 3.786 3.960 0.011 0.000 0.215 251 G HA3 -0.181 3.786 3.960 0.011 0.000 0.215 251 G C -0.626 174.207 174.900 -0.113 0.000 1.239 251 G CA 0.589 45.650 45.100 -0.065 0.000 0.798 251 G HN 0.288 nan 8.290 nan 0.000 0.557 252 P HA -0.081 nan 4.420 nan 0.000 0.216 252 P C 2.028 179.222 177.300 -0.176 0.000 1.150 252 P CA 0.833 63.871 63.100 -0.103 0.000 0.843 252 P CB -0.130 31.527 31.700 -0.071 0.000 0.787 253 L N -1.363 119.691 121.223 -0.280 0.000 2.141 253 L HA -0.123 4.223 4.340 0.011 0.000 0.209 253 L C 2.585 179.020 176.870 -0.726 0.000 1.094 253 L CA 1.501 56.047 54.840 -0.490 0.000 0.763 253 L CB -0.864 40.818 42.059 -0.629 0.000 0.908 253 L HN 0.063 nan 8.230 nan 0.000 0.437 254 S N -0.348 114.975 115.700 -0.630 0.000 2.387 254 S HA -0.112 4.365 4.470 0.011 0.000 0.226 254 S C 2.131 176.653 174.600 -0.130 0.000 1.026 254 S CA 1.078 59.073 58.200 -0.340 0.000 0.972 254 S CB 0.001 63.109 63.200 -0.154 0.000 0.814 254 S HN 0.414 nan 8.310 nan 0.000 0.477 255 A N 0.988 123.733 122.820 -0.124 0.000 1.873 255 A HA -0.085 4.242 4.320 0.011 0.000 0.215 255 A C 2.251 179.802 177.584 -0.056 0.000 1.186 255 A CA 1.503 53.499 52.037 -0.068 0.000 0.616 255 A CB -0.835 18.130 19.000 -0.060 0.000 0.823 255 A HN 0.602 nan 8.150 nan 0.000 0.442 256 Q N -0.410 119.344 119.800 -0.077 0.000 2.123 256 Q HA -0.132 4.215 4.340 0.011 0.000 0.199 256 Q C 2.211 178.195 176.000 -0.027 0.000 0.966 256 Q CA 2.142 57.914 55.803 -0.052 0.000 0.845 256 Q CB -0.241 28.459 28.738 -0.063 0.000 0.907 256 Q HN 0.800 nan 8.270 nan 0.000 0.439 257 T N -3.957 110.592 114.554 -0.009 0.000 3.043 257 T HA 0.149 4.505 4.350 0.011 0.000 0.263 257 T C 1.272 175.992 174.700 0.033 0.000 1.094 257 T CA 0.855 62.979 62.100 0.040 0.000 1.127 257 T CB 0.058 69.017 68.868 0.152 0.000 0.905 257 T HN 0.427 nan 8.240 nan 0.000 0.490 258 G N 1.488 110.303 108.800 0.025 0.000 2.160 258 G HA2 -0.192 3.774 3.960 0.011 0.000 0.244 258 G HA3 -0.192 3.774 3.960 0.011 0.000 0.244 258 G C -0.113 174.811 174.900 0.040 0.000 1.022 258 G CA 0.145 45.256 45.100 0.018 0.000 0.741 258 G HN 0.685 nan 8.290 nan 0.000 0.508 259 I N 0.830 121.463 120.570 0.104 0.000 2.389 259 I HA 0.623 4.800 4.170 0.011 0.000 0.288 259 I C 0.833 177.053 176.117 0.171 0.000 0.999 259 I CA -0.737 60.637 61.300 0.122 0.000 1.129 259 I CB 1.787 39.860 38.000 0.122 0.000 1.288 259 I HN 0.283 nan 8.210 nan 0.000 0.444 260 A N 5.351 128.222 122.820 0.085 0.000 2.483 260 A HA 0.222 4.549 4.320 0.011 0.000 0.238 260 A C 1.334 178.983 177.584 0.109 0.000 1.070 260 A CA -0.257 51.825 52.037 0.074 0.000 0.770 260 A CB 0.419 19.434 19.000 0.026 0.000 1.008 260 A HN 0.662 nan 8.150 nan 0.000 0.497 261 V N 2.493 122.474 119.914 0.112 0.000 2.332 261 V HA -0.216 3.910 4.120 0.011 0.000 0.248 261 V C 2.272 178.355 176.094 -0.018 0.000 1.055 261 V CA 1.701 64.071 62.300 0.116 0.000 1.038 261 V CB -0.820 31.054 31.823 0.085 0.000 0.651 261 V HN 0.810 nan 8.190 nan 0.000 0.450 262 L N -0.062 121.139 121.223 -0.037 0.000 2.141 262 L HA -0.149 4.198 4.340 0.011 0.000 0.209 262 L C 2.130 178.938 176.870 -0.104 0.000 1.094 262 L CA 1.937 56.722 54.840 -0.090 0.000 0.763 262 L CB -1.556 40.480 42.059 -0.038 0.000 0.908 262 L HN 0.405 nan 8.230 nan 0.000 0.437 263 D N -0.946 119.418 120.400 -0.061 0.000 2.144 263 D HA -0.202 4.444 4.640 0.011 0.000 0.200 263 D C 2.150 178.390 176.300 -0.100 0.000 0.978 263 D CA 0.777 54.744 54.000 -0.055 0.000 0.833 263 D CB -0.000 40.782 40.800 -0.029 0.000 0.961 263 D HN 0.073 nan 8.370 nan 0.000 0.470 264 M N -0.119 119.394 119.600 -0.145 0.000 2.296 264 M HA -0.056 4.431 4.480 0.011 0.000 0.265 264 M C 1.454 177.591 176.300 -0.272 0.000 1.064 264 M CA 1.111 56.273 55.300 -0.231 0.000 1.109 264 M CB -0.196 32.169 32.600 -0.393 0.000 1.396 264 M HN 0.087 nan 8.290 nan 0.000 0.430 265 C N -0.320 118.748 119.300 -0.387 0.000 2.440 265 C HA 0.032 4.499 4.460 0.011 0.000 0.278 265 C C 2.826 177.603 174.990 -0.354 0.000 1.295 265 C CA 0.848 59.400 59.018 -0.777 0.000 1.738 265 C CB -1.775 25.220 27.740 -1.242 0.000 1.987 265 C HN 0.685 nan 8.230 nan 0.000 0.492 266 A N 0.415 123.136 122.820 -0.165 0.000 1.968 266 A HA 0.199 4.525 4.320 0.011 0.000 0.217 266 A C 2.319 179.895 177.584 -0.014 0.000 1.169 266 A CA 1.696 53.721 52.037 -0.019 0.000 0.638 266 A CB -0.624 18.391 19.000 0.025 0.000 0.812 266 A HN 0.535 nan 8.150 nan 0.000 0.446 267 A N -0.440 122.349 122.820 -0.052 0.000 1.898 267 A HA 0.024 4.351 4.320 0.011 0.000 0.216 267 A C 2.077 179.624 177.584 -0.061 0.000 1.181 267 A CA 1.613 53.631 52.037 -0.032 0.000 0.620 267 A CB -0.544 18.456 19.000 -0.001 0.000 0.819 267 A HN 0.591 nan 8.150 nan 0.000 0.442 268 L N 0.096 121.268 121.223 -0.085 0.000 2.093 268 L HA -0.095 4.252 4.340 0.011 0.000 0.208 268 L C 2.266 179.108 176.870 -0.046 0.000 1.085 268 L CA 2.360 57.160 54.840 -0.068 0.000 0.755 268 L CB -0.549 41.510 42.059 -0.000 0.000 0.904 268 L HN 0.443 nan 8.230 nan 0.000 0.435 269 K N -0.503 119.928 120.400 0.051 0.000 2.020 269 K HA -0.229 4.098 4.320 0.011 0.000 0.212 269 K C 1.870 178.419 176.600 -0.086 0.000 1.050 269 K CA 1.841 58.138 56.287 0.016 0.000 0.929 269 K CB -0.094 32.477 32.500 0.117 0.000 0.714 269 K HN 0.368 nan 8.250 nan 0.000 0.443 270 E N 0.876 121.046 120.200 -0.050 0.000 2.077 270 E HA -0.159 4.198 4.350 0.011 0.000 0.193 270 E C 2.230 178.792 176.600 -0.062 0.000 0.989 270 E CA 0.857 57.228 56.400 -0.049 0.000 0.800 270 E CB -0.249 29.440 29.700 -0.019 0.000 0.746 270 E HN 0.382 nan 8.360 nan 0.000 0.452 271 L N 0.439 121.618 121.223 -0.074 0.000 2.083 271 L HA -0.156 4.191 4.340 0.011 0.000 0.209 271 L C 2.580 179.363 176.870 -0.145 0.000 1.083 271 L CA 0.750 55.551 54.840 -0.066 0.000 0.752 271 L CB -0.354 41.650 42.059 -0.092 0.000 0.899 271 L HN 0.105 nan 8.230 nan 0.000 0.433 272 L N -0.953 120.092 121.223 -0.296 0.000 2.056 272 L HA -0.218 4.129 4.340 0.011 0.000 0.207 272 L C 2.587 179.043 176.870 -0.688 0.000 1.078 272 L CA 1.382 55.866 54.840 -0.594 0.000 0.749 272 L CB -0.355 41.154 42.059 -0.917 0.000 0.901 272 L HN 0.348 nan 8.230 nan 0.000 0.433 273 Q N -0.459 119.071 119.800 -0.449 0.000 2.187 273 Q HA -0.094 4.253 4.340 0.011 0.000 0.199 273 Q C 1.407 177.384 176.000 -0.037 0.000 0.957 273 Q CA 1.382 57.078 55.803 -0.179 0.000 0.857 273 Q CB 0.162 28.864 28.738 -0.060 0.000 0.929 273 Q HN 0.627 nan 8.270 nan 0.000 0.453 274 N N -1.201 117.474 118.700 -0.042 0.000 2.397 274 N HA 0.211 4.958 4.740 0.011 0.000 0.190 274 N C 0.121 175.651 175.510 0.033 0.000 1.099 274 N CA 0.234 53.290 53.050 0.011 0.000 0.876 274 N CB 1.422 39.921 38.487 0.021 0.000 1.143 274 N HN 0.173 nan 8.380 nan 0.000 0.468 275 G N 1.030 109.849 108.800 0.032 0.000 2.757 275 G HA2 -0.255 3.712 3.960 0.011 0.000 0.638 275 G HA3 -0.255 3.712 3.960 0.011 0.000 0.638 275 G C 0.331 175.322 174.900 0.152 0.000 1.344 275 G CA -0.268 44.874 45.100 0.071 0.000 0.855 275 G HN 0.006 nan 8.290 nan 0.000 0.537 276 M N 0.158 119.869 119.600 0.186 0.000 2.357 276 M HA 0.134 4.621 4.480 0.011 0.000 0.266 276 M C 1.014 177.351 176.300 0.061 0.000 1.095 276 M CA 1.330 56.811 55.300 0.301 0.000 1.156 276 M CB -0.312 32.490 32.600 0.337 0.000 1.365 276 M HN 0.750 nan 8.290 nan 0.000 0.447 277 N N 0.920 119.637 118.700 0.027 0.000 2.688 277 N HA -0.149 4.598 4.740 0.011 0.000 0.261 277 N C 0.548 176.006 175.510 -0.086 0.000 1.116 277 N CA -0.191 52.840 53.050 -0.031 0.000 0.689 277 N CB -1.305 37.158 38.487 -0.041 0.000 0.882 277 N HN 0.693 nan 8.380 nan 0.000 0.554 278 G N -0.161 108.608 108.800 -0.052 0.000 2.302 278 G HA2 -0.417 3.550 3.960 0.011 0.000 0.263 278 G HA3 -0.417 3.550 3.960 0.011 0.000 0.263 278 G C 0.295 175.132 174.900 -0.105 0.000 0.995 278 G CA 0.990 46.051 45.100 -0.064 0.000 0.622 278 G HN 0.585 nan 8.290 nan 0.000 0.538 279 R N 0.969 121.346 120.500 -0.204 0.000 2.531 279 R HA 0.553 4.900 4.340 0.011 0.000 0.273 279 R C 0.430 176.706 176.300 -0.040 0.000 1.070 279 R CA 0.483 56.376 56.100 -0.345 0.000 1.112 279 R CB 0.711 30.394 30.300 -1.029 0.000 1.049 279 R HN 0.424 nan 8.270 nan 0.000 0.508 280 T N -1.363 113.241 114.554 0.084 0.000 2.887 280 T HA 0.578 4.934 4.350 0.011 0.000 0.288 280 T C -0.015 174.971 174.700 0.476 0.000 1.021 280 T CA -0.867 61.397 62.100 0.272 0.000 1.000 280 T CB 1.094 70.061 68.868 0.164 0.000 1.034 280 T HN 0.373 nan 8.240 nan 0.000 0.467 281 I N 3.368 124.157 120.570 0.366 0.000 2.355 281 I HA 0.318 4.494 4.170 0.011 0.000 0.288 281 I C 0.438 176.524 176.117 -0.053 0.000 0.999 281 I CA -0.878 60.484 61.300 0.103 0.000 1.163 281 I CB 1.051 38.921 38.000 -0.216 0.000 1.316 281 I HN 0.789 nan 8.210 nan 0.000 0.454 282 L N 6.357 127.517 121.223 -0.106 0.000 4.367 282 L HA -0.312 4.035 4.340 0.011 0.000 0.424 282 L C 1.130 178.072 176.870 0.119 0.000 1.152 282 L CA 0.831 55.625 54.840 -0.077 0.000 0.974 282 L CB -1.790 40.072 42.059 -0.330 0.000 2.012 282 L HN 1.113 nan 8.230 nan 0.000 0.922 283 G N -1.246 107.642 108.800 0.147 0.000 2.159 283 G HA2 -0.216 3.750 3.960 0.011 0.000 0.227 283 G HA3 -0.216 3.750 3.960 0.011 0.000 0.227 283 G C 0.043 175.057 174.900 0.190 0.000 0.986 283 G CA 0.276 45.470 45.100 0.156 0.000 0.651 283 G HN 0.612 nan 8.290 nan 0.000 0.523 284 S N -0.440 115.417 115.700 0.263 0.000 2.503 284 S HA 0.671 5.148 4.470 0.011 0.000 0.301 284 S C 1.359 176.108 174.600 0.248 0.000 1.087 284 S CA 0.870 59.231 58.200 0.268 0.000 1.042 284 S CB 1.516 64.938 63.200 0.370 0.000 1.043 284 S HN 1.015 nan 8.310 nan 0.000 0.489 285 T N 1.735 116.389 114.554 0.166 0.000 3.107 285 T HA 0.365 4.721 4.350 0.011 0.000 0.249 285 T C 0.396 175.171 174.700 0.125 0.000 1.096 285 T CA 0.031 62.217 62.100 0.144 0.000 1.012 285 T CB -0.210 68.713 68.868 0.091 0.000 0.977 285 T HN 0.416 nan 8.240 nan 0.000 0.527 286 I N 1.657 122.289 120.570 0.104 0.000 2.569 286 I HA 0.430 4.607 4.170 0.011 0.000 0.296 286 I C -0.300 175.768 176.117 -0.081 0.000 1.028 286 I CA -1.876 59.434 61.300 0.017 0.000 1.082 286 I CB 2.132 40.112 38.000 -0.033 0.000 1.264 286 I HN 0.181 nan 8.210 nan 0.000 0.429 287 L N 4.935 126.094 121.223 -0.108 0.000 2.385 287 L HA 0.111 4.458 4.340 0.011 0.000 0.281 287 L C 0.477 177.006 176.870 -0.569 0.000 1.106 287 L CA -0.101 54.569 54.840 -0.284 0.000 0.856 287 L CB 0.024 42.077 42.059 -0.010 0.000 1.186 287 L HN 0.499 nan 8.230 nan 0.000 0.453 288 E N 2.681 122.099 120.200 -1.303 0.000 2.354 288 E HA 0.033 4.390 4.350 0.011 0.000 0.269 288 E C -0.009 176.261 176.600 -0.550 0.000 1.036 288 E CA 0.037 55.864 56.400 -0.955 0.000 0.876 288 E CB 0.740 29.688 29.700 -1.254 0.000 1.009 288 E HN 0.543 nan 8.360 nan 0.000 0.416 289 D N 2.613 122.821 120.400 -0.321 0.000 2.673 289 D HA 0.032 4.679 4.640 0.011 0.000 0.278 289 D C -0.380 175.810 176.300 -0.184 0.000 1.393 289 D CA -0.059 53.825 54.000 -0.194 0.000 0.805 289 D CB -0.005 40.666 40.800 -0.216 0.000 1.110 289 D HN 0.449 nan 8.370 nan 0.000 0.476 290 E N 0.190 120.239 120.200 -0.252 0.000 2.736 290 E HA 0.208 4.565 4.350 0.011 0.000 0.208 290 E C -0.905 175.380 176.600 -0.525 0.000 0.996 290 E CA -0.339 55.837 56.400 -0.374 0.000 1.104 290 E CB 0.448 29.872 29.700 -0.459 0.000 1.111 290 E HN 0.148 nan 8.360 nan 0.000 0.455 291 F N 1.169 121.112 119.950 -0.013 0.000 2.496 291 F HA 0.165 4.698 4.527 0.010 0.000 0.341 291 F C 0.838 176.696 175.800 0.097 0.000 1.134 291 F CA -1.051 57.004 58.000 0.091 0.000 0.968 291 F CB 1.470 40.611 39.000 0.236 0.000 1.205 291 F HN -0.177 nan 8.300 nan 0.000 0.436 292 T N 0.359 115.057 114.554 0.240 0.000 2.860 292 T HA 0.185 4.541 4.350 0.011 0.000 0.299 292 T C -1.932 172.918 174.700 0.251 0.000 1.045 292 T CA -1.652 60.572 62.100 0.206 0.000 1.071 292 T CB 1.232 70.209 68.868 0.182 0.000 0.985 292 T HN 0.234 nan 8.240 nan 0.000 0.537 293 P HA -0.092 nan 4.420 nan 0.000 0.217 293 P C 1.074 178.488 177.300 0.190 0.000 1.148 293 P CA 0.863 64.067 63.100 0.174 0.000 0.834 293 P CB -0.120 31.664 31.700 0.139 0.000 0.783 294 F N 0.549 120.559 119.950 0.101 0.000 2.146 294 F HA -0.161 4.372 4.527 0.011 0.000 0.298 294 F C 1.798 177.671 175.800 0.122 0.000 1.096 294 F CA 1.574 59.635 58.000 0.101 0.000 1.275 294 F CB -0.379 38.682 39.000 0.102 0.000 1.008 294 F HN -0.158 nan 8.300 nan 0.000 0.480 295 D N -0.215 120.397 120.400 0.353 0.000 2.117 295 D HA -0.157 4.490 4.640 0.011 0.000 0.197 295 D C 2.547 178.985 176.300 0.229 0.000 0.987 295 D CA 1.451 55.627 54.000 0.292 0.000 0.829 295 D CB -0.679 40.332 40.800 0.352 0.000 0.961 295 D HN 0.186 nan 8.370 nan 0.000 0.460 296 V N 0.973 121.027 119.914 0.233 0.000 2.237 296 V HA -0.221 3.906 4.120 0.011 0.000 0.245 296 V C 2.730 178.873 176.094 0.081 0.000 1.046 296 V CA 1.192 63.600 62.300 0.181 0.000 1.007 296 V CB -0.572 31.323 31.823 0.121 0.000 0.638 296 V HN 0.049 nan 8.190 nan 0.000 0.445 297 V N 0.001 119.915 119.914 0.000 0.000 2.469 297 V HA -0.298 3.829 4.120 0.011 0.000 0.251 297 V C 2.532 178.568 176.094 -0.096 0.000 1.064 297 V CA 2.409 64.664 62.300 -0.075 0.000 1.066 297 V CB -0.895 30.838 31.823 -0.150 0.000 0.667 297 V HN 0.495 nan 8.190 nan 0.000 0.461 298 R N -0.297 120.135 120.500 -0.114 0.000 2.075 298 R HA -0.183 4.164 4.340 0.011 0.000 0.232 298 R C 2.384 178.670 176.300 -0.023 0.000 1.126 298 R CA 1.786 57.833 56.100 -0.089 0.000 0.963 298 R CB -0.181 30.093 30.300 -0.043 0.000 0.858 298 R HN 0.543 nan 8.270 nan 0.000 0.435 299 Q N -0.854 118.956 119.800 0.016 0.000 2.389 299 Q HA -0.033 4.314 4.340 0.011 0.000 0.204 299 Q C 0.871 176.892 176.000 0.036 0.000 0.944 299 Q CA 0.630 56.438 55.803 0.008 0.000 0.908 299 Q CB 0.431 29.152 28.738 -0.029 0.000 1.002 299 Q HN 0.446 nan 8.270 nan 0.000 0.493 300 C N 0.150 119.478 119.300 0.047 0.000 2.754 300 C HA 0.386 4.853 4.460 0.011 0.000 0.276 300 C C 0.597 175.590 174.990 0.006 0.000 1.264 300 C CA -0.373 58.668 59.018 0.039 0.000 1.700 300 C CB -0.376 27.387 27.740 0.037 0.000 1.885 300 C HN 0.185 nan 8.230 nan 0.000 0.607 301 S N 0.000 115.696 115.700 -0.006 0.000 2.498 301 S HA 0.000 4.477 4.470 0.011 0.000 0.327 301 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 301 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517