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 2ztm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRS PLVEKQISAL DATA SEQUENCE AEKXXXXXXX XXXELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 0.437 121.639 121.223 -0.035 0.000 3.289 2 L HA 0.309 4.643 4.340 -0.010 0.000 0.291 2 L C 0.186 177.020 176.870 -0.060 0.000 1.279 2 L CA -0.288 54.520 54.840 -0.054 0.000 1.025 2 L CB 0.340 42.378 42.059 -0.035 0.000 1.413 2 L HN 0.551 nan 8.230 nan 0.000 0.593 3 K N 0.916 121.286 120.400 -0.050 0.000 2.489 3 K HA 0.225 4.539 4.320 -0.010 0.000 0.278 3 K C 1.284 177.848 176.600 -0.061 0.000 1.000 3 K CA 0.921 57.182 56.287 -0.043 0.000 1.012 3 K CB 0.448 32.929 32.500 -0.032 0.000 0.903 3 K HN 0.325 nan 8.250 nan 0.000 0.485 4 G N 2.027 110.797 108.800 -0.050 0.000 2.205 4 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.261 4 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.261 4 G C -0.082 174.777 174.900 -0.069 0.000 0.980 4 G CA 0.195 45.261 45.100 -0.057 0.000 0.632 4 G HN 0.536 nan 8.290 nan 0.000 0.533 5 K N -0.171 120.185 120.400 -0.073 0.000 2.095 5 K HA 0.672 4.986 4.320 -0.010 0.000 0.252 5 K C -0.309 176.273 176.600 -0.031 0.000 0.977 5 K CA -0.719 55.526 56.287 -0.069 0.000 0.900 5 K CB 2.474 34.918 32.500 -0.093 0.000 1.060 5 K HN 0.021 nan 8.250 nan 0.000 0.449 6 V N 1.627 121.534 119.914 -0.012 0.000 2.448 6 V HA 0.508 4.622 4.120 -0.010 0.000 0.295 6 V C -0.696 175.404 176.094 0.009 0.000 1.025 6 V CA -0.788 61.508 62.300 -0.006 0.000 0.859 6 V CB 1.394 33.207 31.823 -0.016 0.000 0.988 6 V HN 0.888 nan 8.190 nan 0.000 0.431 7 A N 4.798 127.620 122.820 0.003 0.000 2.331 7 A HA 0.858 5.172 4.320 -0.010 0.000 0.320 7 A C -0.902 176.680 177.584 -0.002 0.000 1.138 7 A CA -0.540 51.502 52.037 0.008 0.000 0.790 7 A CB 1.629 20.634 19.000 0.008 0.000 1.206 7 A HN 0.628 nan 8.150 nan 0.000 0.470 8 V N 2.990 122.901 119.914 -0.005 0.000 2.417 8 V HA 0.470 4.584 4.120 -0.010 0.000 0.291 8 V C -0.495 175.590 176.094 -0.014 0.000 1.024 8 V CA -0.406 61.885 62.300 -0.016 0.000 0.861 8 V CB 1.512 33.320 31.823 -0.026 0.000 0.985 8 V HN 0.632 nan 8.190 nan 0.000 0.436 9 V N 4.182 124.087 119.914 -0.015 0.000 2.376 9 V HA 0.366 4.480 4.120 -0.010 0.000 0.287 9 V C 0.423 176.501 176.094 -0.026 0.000 1.015 9 V CA -0.595 61.697 62.300 -0.013 0.000 0.834 9 V CB 1.969 33.791 31.823 -0.001 0.000 1.001 9 V HN 1.004 nan 8.190 nan 0.000 0.428 10 T N 1.021 115.552 114.554 -0.038 0.000 2.919 10 T HA 0.489 4.833 4.350 -0.010 0.000 0.302 10 T C 1.059 175.727 174.700 -0.052 0.000 1.031 10 T CA 0.501 62.564 62.100 -0.061 0.000 1.127 10 T CB 1.224 70.053 68.868 -0.066 0.000 0.952 10 T HN 2.009 nan 8.240 nan 0.000 0.540 11 G N 2.146 110.898 108.800 -0.079 0.000 2.338 11 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.296 11 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.296 11 G C 0.480 175.371 174.900 -0.015 0.000 1.040 11 G CA 0.288 45.352 45.100 -0.060 0.000 1.004 11 G HN 1.701 nan 8.290 nan 0.000 0.509 12 S N -1.589 114.110 115.700 -0.001 0.000 2.568 12 S HA 0.219 4.683 4.470 -0.010 0.000 0.232 12 S C 1.833 176.456 174.600 0.038 0.000 0.975 12 S CA 0.936 59.149 58.200 0.021 0.000 0.949 12 S CB 0.372 63.587 63.200 0.024 0.000 0.829 12 S HN 1.138 nan 8.310 nan 0.000 0.479 13 T N -0.363 114.217 114.554 0.042 0.000 3.118 13 T HA 0.278 4.622 4.350 -0.010 0.000 0.260 13 T C 0.750 175.470 174.700 0.033 0.000 1.139 13 T CA 0.505 62.632 62.100 0.045 0.000 1.085 13 T CB -0.467 68.438 68.868 0.062 0.000 0.934 13 T HN 0.731 nan 8.240 nan 0.000 0.518 14 S N -1.722 113.998 115.700 0.033 0.000 2.643 14 S HA 0.594 5.058 4.470 -0.010 0.000 0.266 14 S C 0.468 175.089 174.600 0.034 0.000 1.130 14 S CA -0.236 57.983 58.200 0.032 0.000 0.817 14 S CB 0.968 64.190 63.200 0.036 0.000 1.107 14 S HN 1.399 nan 8.310 nan 0.000 0.471 15 G N 1.341 110.161 108.800 0.033 0.000 2.596 15 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.295 15 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.295 15 G C 0.799 175.723 174.900 0.040 0.000 1.240 15 G CA 0.423 45.546 45.100 0.038 0.000 0.985 15 G HN 1.417 nan 8.290 nan 0.000 0.555 16 I N 1.535 122.134 120.570 0.049 0.000 2.163 16 I HA -0.119 4.045 4.170 -0.010 0.000 0.243 16 I C 3.154 179.293 176.117 0.036 0.000 1.085 16 I CA 2.011 63.340 61.300 0.048 0.000 1.347 16 I CB -0.934 37.100 38.000 0.057 0.000 1.044 16 I HN 0.657 nan 8.210 nan 0.000 0.408 17 G N 1.101 109.919 108.800 0.031 0.000 2.442 17 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.219 17 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.219 17 G C 1.649 176.563 174.900 0.023 0.000 1.141 17 G CA 0.606 45.719 45.100 0.022 0.000 0.763 17 G HN 0.264 nan 8.290 nan 0.000 0.554 18 L N 1.464 122.704 121.223 0.028 0.000 2.109 18 L HA 0.246 4.580 4.340 -0.010 0.000 0.207 18 L C 2.699 179.586 176.870 0.029 0.000 1.086 18 L CA 2.089 56.946 54.840 0.029 0.000 0.760 18 L CB -0.936 41.142 42.059 0.030 0.000 0.910 18 L HN 0.133 nan 8.230 nan 0.000 0.437 19 G N -0.369 108.449 108.800 0.030 0.000 2.408 19 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.217 19 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.217 19 G C 1.625 176.539 174.900 0.023 0.000 1.150 19 G CA 0.995 46.113 45.100 0.030 0.000 0.776 19 G HN 0.450 nan 8.290 nan 0.000 0.542 20 I N 1.171 121.755 120.570 0.022 0.000 2.233 20 I HA -0.100 4.064 4.170 -0.010 0.000 0.243 20 I C 3.262 179.382 176.117 0.005 0.000 1.093 20 I CA 0.895 62.205 61.300 0.016 0.000 1.380 20 I CB -0.183 37.827 38.000 0.017 0.000 1.067 20 I HN 0.232 nan 8.210 nan 0.000 0.413 21 A N 0.320 123.145 122.820 0.008 0.000 1.972 21 A HA -0.187 4.128 4.320 -0.010 0.000 0.219 21 A C 2.356 179.931 177.584 -0.015 0.000 1.169 21 A CA 2.342 54.380 52.037 0.002 0.000 0.635 21 A CB -0.973 18.037 19.000 0.016 0.000 0.810 21 A HN 0.379 nan 8.150 nan 0.000 0.446 22 T N 0.174 114.725 114.554 -0.005 0.000 2.701 22 T HA 0.025 4.370 4.350 -0.010 0.000 0.263 22 T C 2.294 176.937 174.700 -0.095 0.000 1.040 22 T CA 1.524 63.612 62.100 -0.019 0.000 1.147 22 T CB -0.490 68.400 68.868 0.037 0.000 0.865 22 T HN 0.592 nan 8.240 nan 0.000 0.426 23 A N 1.259 124.051 122.820 -0.048 0.000 1.908 23 A HA -0.039 4.275 4.320 -0.010 0.000 0.218 23 A C 2.300 179.834 177.584 -0.083 0.000 1.181 23 A CA 1.350 53.356 52.037 -0.052 0.000 0.627 23 A CB -0.903 18.093 19.000 -0.007 0.000 0.818 23 A HN 0.483 nan 8.150 nan 0.000 0.445 24 L N -1.075 120.108 121.223 -0.067 0.000 2.093 24 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 24 L C 3.079 179.882 176.870 -0.111 0.000 1.085 24 L CA 0.907 55.710 54.840 -0.062 0.000 0.755 24 L CB -0.538 41.503 42.059 -0.029 0.000 0.904 24 L HN 0.430 nan 8.230 nan 0.000 0.435 25 A N 0.225 122.945 122.820 -0.167 0.000 1.933 25 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 25 A C 2.460 179.777 177.584 -0.444 0.000 1.175 25 A CA 1.574 53.472 52.037 -0.231 0.000 0.628 25 A CB -0.651 18.233 19.000 -0.194 0.000 0.814 25 A HN 0.381 nan 8.150 nan 0.000 0.444 26 A N -1.495 120.930 122.820 -0.658 0.000 2.178 26 A HA -0.075 4.239 4.320 -0.010 0.000 0.218 26 A C 1.780 179.269 177.584 -0.159 0.000 1.157 26 A CA 1.257 52.969 52.037 -0.541 0.000 0.689 26 A CB -0.209 18.602 19.000 -0.314 0.000 0.787 26 A HN 0.451 nan 8.150 nan 0.000 0.465 27 Q N -1.477 118.248 119.800 -0.126 0.000 2.280 27 Q HA 0.216 4.550 4.340 -0.010 0.000 0.201 27 Q C 1.092 177.068 176.000 -0.040 0.000 0.890 27 Q CA 0.649 56.420 55.803 -0.053 0.000 0.947 27 Q CB 0.319 29.035 28.738 -0.036 0.000 1.081 27 Q HN 0.919 nan 8.270 nan 0.000 0.502 28 G N 0.576 109.348 108.800 -0.045 0.000 2.157 28 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.248 28 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.248 28 G C 0.317 175.202 174.900 -0.025 0.000 0.979 28 G CA 0.150 45.239 45.100 -0.019 0.000 0.650 28 G HN 0.545 nan 8.290 nan 0.000 0.529 29 A N 0.160 122.958 122.820 -0.036 0.000 2.354 29 A HA 0.576 4.891 4.320 -0.010 0.000 0.269 29 A C 0.248 177.821 177.584 -0.018 0.000 1.109 29 A CA -0.135 51.885 52.037 -0.028 0.000 0.800 29 A CB 0.468 19.453 19.000 -0.026 0.000 1.045 29 A HN 0.241 nan 8.150 nan 0.000 0.489 30 D N 1.040 121.433 120.400 -0.012 0.000 2.341 30 D HA 0.392 5.027 4.640 -0.010 0.000 0.245 30 D C -0.072 176.226 176.300 -0.002 0.000 1.106 30 D CA 0.467 54.465 54.000 -0.003 0.000 0.905 30 D CB 0.997 41.793 40.800 -0.006 0.000 1.202 30 D HN 0.222 nan 8.370 nan 0.000 0.426 31 I N 1.221 121.795 120.570 0.007 0.000 2.608 31 I HA 0.278 4.442 4.170 -0.010 0.000 0.295 31 I C -0.129 175.997 176.117 0.014 0.000 1.049 31 I CA -0.925 60.381 61.300 0.009 0.000 1.063 31 I CB 1.800 39.810 38.000 0.016 0.000 1.248 31 I HN -0.018 nan 8.210 nan 0.000 0.424 32 V N 6.154 126.071 119.914 0.006 0.000 2.350 32 V HA 0.422 4.536 4.120 -0.010 0.000 0.285 32 V C 0.267 176.366 176.094 0.008 0.000 1.014 32 V CA -0.514 61.786 62.300 0.000 0.000 0.831 32 V CB 1.778 33.584 31.823 -0.029 0.000 1.000 32 V HN 0.460 nan 8.190 nan 0.000 0.433 33 L N 4.575 125.830 121.223 0.053 0.000 2.439 33 L HA 0.630 4.964 4.340 -0.010 0.000 0.259 33 L C 0.267 177.163 176.870 0.043 0.000 1.129 33 L CA -0.176 54.720 54.840 0.093 0.000 0.803 33 L CB 1.081 43.258 42.059 0.196 0.000 1.161 33 L HN 0.707 nan 8.230 nan 0.000 0.462 34 N N -0.038 118.687 118.700 0.043 0.000 2.598 34 N HA 0.595 5.329 4.740 -0.010 0.000 0.263 34 N C -0.957 174.533 175.510 -0.032 0.000 1.254 34 N CA 0.380 53.381 53.050 -0.081 0.000 0.863 34 N CB 2.638 41.032 38.487 -0.154 0.000 1.586 34 N HN 0.790 nan 8.380 nan 0.000 0.491 35 G N 0.568 109.279 108.800 -0.148 0.000 2.347 35 G HA2 0.164 4.118 3.960 -0.010 0.000 0.341 35 G HA3 0.164 4.118 3.960 -0.010 0.000 0.341 35 G C -1.845 172.934 174.900 -0.201 0.000 1.287 35 G CA -0.768 44.159 45.100 -0.287 0.000 0.984 35 G HN 0.346 nan 8.290 nan 0.000 0.526 36 F N 0.255 120.278 119.950 0.122 0.000 2.629 36 F HA 0.954 5.476 4.527 -0.009 0.000 0.386 36 F C 1.283 177.118 175.800 0.058 0.000 1.135 36 F CA 0.213 58.273 58.000 0.100 0.000 1.116 36 F CB 1.064 40.107 39.000 0.071 0.000 1.426 36 F HN 1.901 nan 8.300 nan 0.000 0.501 37 G N 0.086 109.053 108.800 0.278 0.000 2.280 37 G HA2 0.021 3.975 3.960 -0.010 0.000 0.277 37 G HA3 0.021 3.975 3.960 -0.010 0.000 0.277 37 G C -1.813 173.130 174.900 0.072 0.000 1.288 37 G CA -0.948 44.228 45.100 0.128 0.000 1.075 37 G HN 0.707 nan 8.290 nan 0.000 0.480 38 D N 0.712 121.128 120.400 0.027 0.000 2.317 38 D HA 0.625 5.259 4.640 -0.010 0.000 0.252 38 D C 1.404 177.686 176.300 -0.030 0.000 1.174 38 D CA 0.975 54.976 54.000 0.001 0.000 0.866 38 D CB 1.258 42.055 40.800 -0.006 0.000 1.127 38 D HN 0.949 nan 8.370 nan 0.000 0.467 39 A N 3.843 126.644 122.820 -0.032 0.000 2.019 39 A HA -0.053 4.261 4.320 -0.010 0.000 0.219 39 A C 2.059 179.588 177.584 -0.092 0.000 1.164 39 A CA 1.762 53.752 52.037 -0.078 0.000 0.644 39 A CB -0.629 18.350 19.000 -0.036 0.000 0.805 39 A HN 0.661 nan 8.150 nan 0.000 0.449 40 A N -0.189 122.598 122.820 -0.055 0.000 1.872 40 A HA -0.100 4.214 4.320 -0.010 0.000 0.214 40 A C 1.899 179.450 177.584 -0.056 0.000 1.187 40 A CA 1.425 53.434 52.037 -0.048 0.000 0.614 40 A CB -0.460 18.523 19.000 -0.029 0.000 0.826 40 A HN 0.587 nan 8.150 nan 0.000 0.442 41 E N -0.282 119.889 120.200 -0.050 0.000 2.153 41 E HA -0.122 4.222 4.350 -0.010 0.000 0.194 41 E C 1.809 178.368 176.600 -0.069 0.000 0.988 41 E CA 1.009 57.383 56.400 -0.045 0.000 0.811 41 E CB -0.246 29.437 29.700 -0.027 0.000 0.746 41 E HN 0.685 nan 8.360 nan 0.000 0.466 42 I N 0.892 121.392 120.570 -0.116 0.000 2.252 42 I HA -0.230 3.934 4.170 -0.010 0.000 0.245 42 I C 2.544 178.547 176.117 -0.189 0.000 1.102 42 I CA 1.003 62.188 61.300 -0.193 0.000 1.385 42 I CB -0.067 37.700 38.000 -0.387 0.000 1.064 42 I HN 0.053 nan 8.210 nan 0.000 0.414 43 E N 1.655 121.754 120.200 -0.168 0.000 2.150 43 E HA -0.206 4.138 4.350 -0.010 0.000 0.193 43 E C 1.999 178.563 176.600 -0.059 0.000 0.985 43 E CA 1.545 57.879 56.400 -0.110 0.000 0.814 43 E CB -0.038 29.613 29.700 -0.081 0.000 0.752 43 E HN 0.284 nan 8.360 nan 0.000 0.466 44 K N -0.354 120.015 120.400 -0.052 0.000 2.025 44 K HA -0.066 4.248 4.320 -0.010 0.000 0.207 44 K C 2.152 178.738 176.600 -0.022 0.000 1.049 44 K CA 1.328 57.596 56.287 -0.031 0.000 0.933 44 K CB -0.184 32.300 32.500 -0.027 0.000 0.714 44 K HN 0.023 nan 8.250 nan 0.000 0.438 45 V N 1.571 121.469 119.914 -0.027 0.000 2.295 45 V HA -0.257 3.857 4.120 -0.010 0.000 0.246 45 V C 2.485 178.582 176.094 0.005 0.000 1.049 45 V CA 1.676 63.971 62.300 -0.008 0.000 1.024 45 V CB -0.456 31.361 31.823 -0.010 0.000 0.648 45 V HN 0.335 nan 8.190 nan 0.000 0.447 46 R N 0.038 120.533 120.500 -0.008 0.000 2.083 46 R HA -0.179 4.155 4.340 -0.010 0.000 0.237 46 R C 2.240 178.553 176.300 0.022 0.000 1.137 46 R CA 1.888 57.998 56.100 0.018 0.000 0.951 46 R CB -0.428 29.881 30.300 0.016 0.000 0.851 46 R HN 0.493 nan 8.270 nan 0.000 0.434 47 A N 0.017 122.841 122.820 0.006 0.000 1.929 47 A HA -0.002 4.313 4.320 -0.010 0.000 0.216 47 A C 2.316 179.903 177.584 0.005 0.000 1.176 47 A CA 1.434 53.475 52.037 0.007 0.000 0.628 47 A CB -0.911 18.088 19.000 -0.002 0.000 0.816 47 A HN 0.574 nan 8.150 nan 0.000 0.444 48 G N 0.005 108.806 108.800 0.001 0.000 2.421 48 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.216 48 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.216 48 G C 1.556 176.456 174.900 -0.000 0.000 1.171 48 G CA 1.058 46.154 45.100 -0.007 0.000 0.775 48 G HN 0.419 nan 8.290 nan 0.000 0.543 49 L N 0.627 121.876 121.223 0.044 0.000 2.046 49 L HA -0.045 4.289 4.340 -0.010 0.000 0.208 49 L C 3.427 180.367 176.870 0.117 0.000 1.077 49 L CA 0.969 55.883 54.840 0.124 0.000 0.747 49 L CB -0.383 41.766 42.059 0.149 0.000 0.896 49 L HN 0.314 nan 8.230 nan 0.000 0.432 50 A N -0.035 122.826 122.820 0.068 0.000 1.902 50 A HA -0.188 4.127 4.320 -0.010 0.000 0.217 50 A C 2.494 180.095 177.584 0.028 0.000 1.181 50 A CA 1.866 53.936 52.037 0.055 0.000 0.623 50 A CB -0.659 18.363 19.000 0.037 0.000 0.818 50 A HN 0.417 nan 8.150 nan 0.000 0.443 51 A N -0.780 122.039 122.820 -0.002 0.000 1.872 51 A HA -0.152 4.162 4.320 -0.010 0.000 0.214 51 A C 2.215 179.758 177.584 -0.068 0.000 1.187 51 A CA 1.751 53.772 52.037 -0.026 0.000 0.614 51 A CB -0.624 18.359 19.000 -0.028 0.000 0.826 51 A HN 0.652 nan 8.150 nan 0.000 0.442 52 Q N -1.200 118.517 119.800 -0.138 0.000 2.124 52 Q HA -0.211 4.123 4.340 -0.010 0.000 0.202 52 Q C 1.395 177.168 176.000 -0.379 0.000 0.977 52 Q CA 1.789 57.413 55.803 -0.299 0.000 0.850 52 Q CB -0.155 28.308 28.738 -0.458 0.000 0.901 52 Q HN 0.785 nan 8.270 nan 0.000 0.429 53 H N -1.818 117.254 119.070 0.004 0.000 2.586 53 H HA 0.249 4.799 4.556 -0.009 0.000 0.273 53 H C 0.815 176.144 175.328 0.002 0.000 0.997 53 H CA 0.623 56.673 56.048 0.004 0.000 1.177 53 H CB 1.025 30.791 29.762 0.006 0.000 1.471 53 H HN 0.483 nan 8.280 nan 0.000 0.538 54 G N 1.915 110.760 108.800 0.075 0.000 2.249 54 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.273 54 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.273 54 G C 0.467 175.398 174.900 0.052 0.000 1.036 54 G CA 0.673 45.802 45.100 0.048 0.000 0.824 54 G HN 0.462 nan 8.290 nan 0.000 0.504 55 V N -4.161 115.793 119.914 0.066 0.000 3.158 55 V HA 0.870 4.985 4.120 -0.010 0.000 0.315 55 V C 0.377 176.493 176.094 0.037 0.000 1.148 55 V CA -1.359 60.968 62.300 0.046 0.000 1.042 55 V CB 1.979 33.830 31.823 0.047 0.000 1.101 55 V HN 0.369 nan 8.190 nan 0.000 0.448 56 K N 0.963 121.378 120.400 0.024 0.000 2.201 56 K HA 0.685 4.999 4.320 -0.010 0.000 0.278 56 K C -1.536 175.080 176.600 0.026 0.000 1.027 56 K CA -0.441 55.859 56.287 0.021 0.000 0.909 56 K CB 1.511 34.018 32.500 0.011 0.000 1.062 56 K HN 0.691 nan 8.250 nan 0.000 0.465 57 V N 6.379 126.314 119.914 0.034 0.000 2.525 57 V HA 0.372 4.486 4.120 -0.010 0.000 0.299 57 V C -0.302 175.823 176.094 0.052 0.000 1.034 57 V CA -0.853 61.473 62.300 0.043 0.000 0.863 57 V CB 1.410 33.265 31.823 0.053 0.000 0.999 57 V HN 0.742 nan 8.190 nan 0.000 0.423 58 L N 3.766 125.021 121.223 0.053 0.000 2.304 58 L HA 0.664 4.998 4.340 -0.010 0.000 0.268 58 L C -1.192 175.752 176.870 0.123 0.000 1.010 58 L CA -0.983 53.898 54.840 0.069 0.000 0.813 58 L CB 2.107 44.183 42.059 0.028 0.000 1.315 58 L HN 0.670 nan 8.230 nan 0.000 0.445 59 Y N 0.741 121.040 120.300 -0.002 0.000 2.425 59 Y HA 0.434 4.978 4.550 -0.009 0.000 0.344 59 Y C -1.307 174.590 175.900 -0.004 0.000 0.969 59 Y CA -0.962 57.137 58.100 -0.003 0.000 1.052 59 Y CB 1.666 40.129 38.460 0.006 0.000 1.215 59 Y HN 0.427 nan 8.280 nan 0.000 0.451 60 D N 3.579 123.497 120.400 -0.804 0.000 2.575 60 D HA 0.262 4.896 4.640 -0.010 0.000 0.250 60 D C 0.150 175.927 176.300 -0.871 0.000 1.279 60 D CA -0.276 53.337 54.000 -0.644 0.000 0.925 60 D CB 1.586 42.205 40.800 -0.301 0.000 1.261 60 D HN 0.939 nan 8.370 nan 0.000 0.567 61 G N 2.302 110.632 108.800 -0.784 0.000 3.279 61 G HA2 0.323 4.277 3.960 -0.010 0.000 0.230 61 G HA3 0.323 4.277 3.960 -0.010 0.000 0.230 61 G C 0.763 175.601 174.900 -0.103 0.000 1.230 61 G CA 0.182 45.066 45.100 -0.360 0.000 0.891 61 G HN 0.638 nan 8.290 nan 0.000 0.518 62 A N 0.647 123.368 122.820 -0.164 0.000 2.584 62 A HA 0.194 4.508 4.320 -0.010 0.000 0.239 62 A C 0.342 177.898 177.584 -0.047 0.000 1.043 62 A CA 0.085 52.073 52.037 -0.081 0.000 0.756 62 A CB 0.278 19.212 19.000 -0.110 0.000 0.963 62 A HN 0.261 nan 8.150 nan 0.000 0.511 63 D N 2.666 123.105 120.400 0.065 0.000 2.352 63 D HA 0.229 4.863 4.640 -0.010 0.000 0.245 63 D C 0.936 177.255 176.300 0.032 0.000 1.224 63 D CA -0.148 53.947 54.000 0.158 0.000 0.879 63 D CB 0.229 41.159 40.800 0.217 0.000 1.057 63 D HN 0.446 nan 8.370 nan 0.000 0.491 64 L N 2.774 123.982 121.223 -0.025 0.000 2.549 64 L HA -0.124 4.210 4.340 -0.010 0.000 0.230 64 L C 2.132 178.996 176.870 -0.011 0.000 1.162 64 L CA 0.668 55.483 54.840 -0.041 0.000 0.834 64 L CB -0.483 41.535 42.059 -0.068 0.000 0.947 64 L HN 0.374 nan 8.230 nan 0.000 0.452 65 S N -1.134 114.582 115.700 0.025 0.000 2.561 65 S HA -0.022 4.442 4.470 -0.010 0.000 0.225 65 S C 0.735 175.335 174.600 0.000 0.000 0.977 65 S CA 0.074 58.291 58.200 0.028 0.000 0.926 65 S CB -0.167 63.067 63.200 0.057 0.000 0.769 65 S HN 0.350 nan 8.310 nan 0.000 0.533 66 K N 1.107 121.489 120.400 -0.030 0.000 2.293 66 K HA 0.468 4.782 4.320 -0.010 0.000 0.267 66 K C 1.301 177.786 176.600 -0.191 0.000 1.010 66 K CA -0.215 56.025 56.287 -0.078 0.000 0.875 66 K CB 1.337 33.807 32.500 -0.049 0.000 1.106 66 K HN 0.136 nan 8.250 nan 0.000 0.450 67 G N 2.805 111.392 108.800 -0.354 0.000 2.529 67 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.219 67 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.219 67 G C 1.068 175.645 174.900 -0.538 0.000 1.177 67 G CA 0.803 45.363 45.100 -0.899 0.000 0.773 67 G HN 0.583 nan 8.290 nan 0.000 0.573 68 E N 0.736 120.758 120.200 -0.295 0.000 2.204 68 E HA -0.020 4.324 4.350 -0.010 0.000 0.194 68 E C 2.821 179.348 176.600 -0.122 0.000 0.989 68 E CA 0.889 57.190 56.400 -0.165 0.000 0.824 68 E CB -0.332 29.309 29.700 -0.099 0.000 0.756 68 E HN 0.434 nan 8.360 nan 0.000 0.477 69 A N 0.815 123.564 122.820 -0.118 0.000 1.968 69 A HA -0.061 4.253 4.320 -0.010 0.000 0.217 69 A C 2.541 180.070 177.584 -0.091 0.000 1.169 69 A CA 0.782 52.770 52.037 -0.083 0.000 0.638 69 A CB -0.326 18.640 19.000 -0.058 0.000 0.812 69 A HN 0.113 nan 8.150 nan 0.000 0.446 70 V N 0.112 119.958 119.914 -0.114 0.000 2.307 70 V HA -0.241 3.873 4.120 -0.010 0.000 0.245 70 V C 2.588 178.636 176.094 -0.076 0.000 1.045 70 V CA 2.179 64.424 62.300 -0.092 0.000 1.024 70 V CB -0.806 30.971 31.823 -0.076 0.000 0.651 70 V HN 0.523 nan 8.190 nan 0.000 0.449 71 R N 0.324 120.772 120.500 -0.087 0.000 2.115 71 R HA -0.053 4.281 4.340 -0.010 0.000 0.230 71 R C 2.457 178.734 176.300 -0.040 0.000 1.111 71 R CA 1.298 57.364 56.100 -0.056 0.000 0.976 71 R CB -0.749 29.515 30.300 -0.060 0.000 0.870 71 R HN 0.581 nan 8.270 nan 0.000 0.445 72 G N 1.448 110.217 108.800 -0.052 0.000 2.408 72 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.217 72 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.217 72 G C 1.360 176.231 174.900 -0.048 0.000 1.150 72 G CA 0.376 45.451 45.100 -0.042 0.000 0.776 72 G HN 0.200 nan 8.290 nan 0.000 0.542 73 L N 0.880 122.065 121.223 -0.063 0.000 2.012 73 L HA -0.037 4.297 4.340 -0.010 0.000 0.210 73 L C 2.803 179.636 176.870 -0.062 0.000 1.073 73 L CA 1.637 56.432 54.840 -0.076 0.000 0.748 73 L CB -0.604 41.400 42.059 -0.091 0.000 0.891 73 L HN 0.068 nan 8.230 nan 0.000 0.431 74 V N 0.018 119.906 119.914 -0.044 0.000 2.307 74 V HA -0.253 3.861 4.120 -0.010 0.000 0.245 74 V C 2.309 178.379 176.094 -0.040 0.000 1.045 74 V CA 1.996 64.278 62.300 -0.030 0.000 1.024 74 V CB -0.802 31.025 31.823 0.007 0.000 0.651 74 V HN 0.477 nan 8.190 nan 0.000 0.449 75 D N -0.018 120.379 120.400 -0.005 0.000 2.144 75 D HA -0.159 4.475 4.640 -0.010 0.000 0.199 75 D C 2.013 178.285 176.300 -0.047 0.000 0.984 75 D CA 1.437 55.441 54.000 0.007 0.000 0.834 75 D CB -0.352 40.477 40.800 0.049 0.000 0.955 75 D HN 0.419 nan 8.370 nan 0.000 0.465 76 N N 0.335 119.007 118.700 -0.046 0.000 2.396 76 N HA -0.048 4.686 4.740 -0.010 0.000 0.180 76 N C 1.497 176.968 175.510 -0.065 0.000 1.028 76 N CA 1.004 54.024 53.050 -0.051 0.000 0.893 76 N CB 0.047 38.505 38.487 -0.049 0.000 0.967 76 N HN 0.045 nan 8.380 nan 0.000 0.440 77 A N -0.257 122.516 122.820 -0.078 0.000 1.898 77 A HA -0.042 4.272 4.320 -0.010 0.000 0.216 77 A C 2.293 179.814 177.584 -0.104 0.000 1.181 77 A CA 1.383 53.371 52.037 -0.080 0.000 0.620 77 A CB -0.789 18.165 19.000 -0.077 0.000 0.819 77 A HN 0.143 nan 8.150 nan 0.000 0.442 78 V N 0.125 119.938 119.914 -0.167 0.000 2.358 78 V HA -0.253 3.861 4.120 -0.010 0.000 0.246 78 V C 2.638 178.653 176.094 -0.132 0.000 1.047 78 V CA 2.148 64.311 62.300 -0.228 0.000 1.035 78 V CB -0.834 30.672 31.823 -0.527 0.000 0.658 78 V HN 0.502 nan 8.190 nan 0.000 0.452 79 R N -0.364 120.080 120.500 -0.094 0.000 2.091 79 R HA -0.194 4.141 4.340 -0.010 0.000 0.238 79 R C 2.384 178.660 176.300 -0.041 0.000 1.136 79 R CA 1.794 57.864 56.100 -0.051 0.000 0.959 79 R CB -0.274 30.007 30.300 -0.032 0.000 0.856 79 R HN 0.610 nan 8.270 nan 0.000 0.437 80 Q N -0.867 118.907 119.800 -0.043 0.000 2.163 80 Q HA 0.056 4.390 4.340 -0.010 0.000 0.198 80 Q C 1.882 177.864 176.000 -0.030 0.000 0.954 80 Q CA 0.756 56.540 55.803 -0.031 0.000 0.851 80 Q CB 0.315 29.038 28.738 -0.026 0.000 0.928 80 Q HN 0.222 nan 8.270 nan 0.000 0.459 81 M N -1.700 117.875 119.600 -0.041 0.000 2.510 81 M HA 0.190 4.664 4.480 -0.010 0.000 0.256 81 M C 1.255 177.532 176.300 -0.039 0.000 1.132 81 M CA 1.084 56.363 55.300 -0.035 0.000 1.105 81 M CB 0.398 32.975 32.600 -0.037 0.000 1.375 81 M HN 0.411 nan 8.290 nan 0.000 0.477 82 G N 2.295 111.065 108.800 -0.050 0.000 2.194 82 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.236 82 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.236 82 G C 0.309 175.176 174.900 -0.055 0.000 0.987 82 G CA 0.422 45.495 45.100 -0.045 0.000 0.635 82 G HN 0.565 nan 8.290 nan 0.000 0.520 83 R N -1.475 118.982 120.500 -0.073 0.000 2.829 83 R HA 0.676 5.010 4.340 -0.010 0.000 0.283 83 R C -1.740 174.519 176.300 -0.069 0.000 1.013 83 R CA -0.740 55.319 56.100 -0.069 0.000 0.848 83 R CB 0.614 30.902 30.300 -0.021 0.000 1.291 83 R HN 0.769 nan 8.270 nan 0.000 0.496 84 I N 1.518 122.066 120.570 -0.037 0.000 2.531 84 I HA 0.277 4.441 4.170 -0.010 0.000 0.283 84 I C -0.638 175.521 176.117 0.070 0.000 1.083 84 I CA -0.542 60.754 61.300 -0.006 0.000 1.071 84 I CB 1.779 39.755 38.000 -0.039 0.000 1.210 84 I HN 0.754 nan 8.210 nan 0.000 0.450 85 D N 6.772 127.234 120.400 0.103 0.000 2.262 85 D HA 0.241 4.875 4.640 -0.010 0.000 0.212 85 D C 0.246 176.660 176.300 0.190 0.000 0.964 85 D CA 0.979 55.122 54.000 0.238 0.000 0.875 85 D CB 1.078 42.029 40.800 0.252 0.000 0.996 85 D HN 0.346 nan 8.370 nan 0.000 0.497 86 I N 1.748 122.382 120.570 0.106 0.000 2.447 86 I HA 0.213 4.378 4.170 -0.010 0.000 0.287 86 I C -1.155 174.979 176.117 0.027 0.000 1.023 86 I CA -0.862 60.476 61.300 0.064 0.000 1.083 86 I CB 2.591 40.629 38.000 0.064 0.000 1.245 86 I HN -0.191 nan 8.210 nan 0.000 0.434 87 L N 8.551 129.782 121.223 0.014 0.000 2.319 87 L HA 0.593 4.927 4.340 -0.010 0.000 0.281 87 L C -0.972 175.899 176.870 0.001 0.000 1.005 87 L CA -0.418 54.425 54.840 0.005 0.000 0.828 87 L CB 1.629 43.693 42.059 0.008 0.000 1.227 87 L HN 0.324 nan 8.230 nan 0.000 0.415 88 V N 5.082 124.994 119.914 -0.003 0.000 2.313 88 V HA 0.393 4.507 4.120 -0.010 0.000 0.278 88 V C -0.183 175.904 176.094 -0.011 0.000 1.017 88 V CA -0.562 61.736 62.300 -0.004 0.000 0.823 88 V CB 1.015 32.837 31.823 -0.001 0.000 1.010 88 V HN 0.790 nan 8.190 nan 0.000 0.443 89 N N 3.774 122.467 118.700 -0.012 0.000 2.521 89 N HA 0.203 4.937 4.740 -0.010 0.000 0.236 89 N C 0.784 176.280 175.510 -0.024 0.000 1.067 89 N CA -0.270 52.766 53.050 -0.024 0.000 0.939 89 N CB 0.500 38.971 38.487 -0.027 0.000 1.201 89 N HN 0.731 nan 8.380 nan 0.000 0.511 90 N N 1.979 120.666 118.700 -0.022 0.000 2.445 90 N HA 0.124 4.858 4.740 -0.010 0.000 0.204 90 N C 0.052 175.557 175.510 -0.008 0.000 1.098 90 N CA -0.206 52.837 53.050 -0.011 0.000 0.859 90 N CB 0.386 38.873 38.487 -0.001 0.000 1.249 90 N HN 0.453 nan 8.380 nan 0.000 0.462 91 A N -0.076 122.730 122.820 -0.022 0.000 2.587 91 A HA 0.491 4.805 4.320 -0.010 0.000 0.235 91 A C 0.596 178.181 177.584 0.001 0.000 1.044 91 A CA 0.820 52.845 52.037 -0.019 0.000 0.754 91 A CB -0.568 18.397 19.000 -0.057 0.000 0.968 91 A HN 0.487 nan 8.150 nan 0.000 0.509 92 G N 0.430 109.253 108.800 0.039 0.000 2.579 92 G HA2 0.577 4.531 3.960 -0.010 0.000 0.292 92 G HA3 0.577 4.531 3.960 -0.010 0.000 0.292 92 G C -0.837 174.143 174.900 0.133 0.000 1.484 92 G CA -0.125 45.018 45.100 0.071 0.000 0.813 92 G HN 1.502 nan 8.290 nan 0.000 0.515 93 I N -2.298 118.373 120.570 0.169 0.000 3.145 93 I HA 0.937 5.101 4.170 -0.010 0.000 0.313 93 I C -0.896 175.394 176.117 0.287 0.000 1.122 93 I CA -1.300 60.118 61.300 0.197 0.000 0.987 93 I CB 2.469 40.564 38.000 0.159 0.000 1.236 93 I HN 0.592 nan 8.210 nan 0.000 0.453 94 Q N 1.767 121.706 119.800 0.232 0.000 2.484 94 Q HA 0.583 4.917 4.340 -0.010 0.000 0.285 94 Q C -1.610 174.529 176.000 0.231 0.000 1.097 94 Q CA -0.481 55.452 55.803 0.216 0.000 0.802 94 Q CB 1.754 30.511 28.738 0.031 0.000 1.444 94 Q HN 0.791 nan 8.270 nan 0.000 0.429 95 H N 0.319 119.463 119.070 0.124 0.000 3.155 95 H HA 0.363 4.913 4.556 -0.010 0.000 0.328 95 H C -1.571 173.793 175.328 0.059 0.000 1.059 95 H CA -0.223 55.849 56.048 0.039 0.000 1.378 95 H CB 1.354 31.098 29.762 -0.031 0.000 1.998 95 H HN 0.729 nan 8.280 nan 0.000 0.480 96 T N 3.081 117.476 114.554 -0.265 0.000 2.824 96 T HA 0.836 5.180 4.350 -0.010 0.000 0.280 96 T C -0.484 174.160 174.700 -0.093 0.000 0.995 96 T CA -0.012 62.063 62.100 -0.042 0.000 1.009 96 T CB 1.411 70.254 68.868 -0.042 0.000 0.955 96 T HN 0.768 nan 8.240 nan 0.000 0.452 97 A N 2.365 125.258 122.820 0.121 0.000 2.522 97 A HA 0.553 4.867 4.320 -0.010 0.000 0.294 97 A C -1.399 176.349 177.584 0.273 0.000 1.001 97 A CA -0.938 51.168 52.037 0.116 0.000 0.642 97 A CB 0.430 19.431 19.000 0.001 0.000 1.326 97 A HN 0.733 nan 8.150 nan 0.000 0.435 98 L N 1.710 123.048 121.223 0.191 0.000 2.467 98 L HA 0.197 4.531 4.340 -0.010 0.000 0.270 98 L C 1.633 178.659 176.870 0.260 0.000 1.205 98 L CA -0.182 54.770 54.840 0.187 0.000 0.828 98 L CB 0.379 42.505 42.059 0.113 0.000 1.101 98 L HN 0.797 nan 8.230 nan 0.000 0.479 99 I N 0.726 121.412 120.570 0.195 0.000 2.248 99 I HA -0.303 3.861 4.170 -0.010 0.000 0.248 99 I C 1.865 178.062 176.117 0.134 0.000 1.107 99 I CA 1.450 62.841 61.300 0.151 0.000 1.373 99 I CB -0.114 37.910 38.000 0.041 0.000 1.055 99 I HN 0.735 nan 8.210 nan 0.000 0.418 100 E N 0.354 120.614 120.200 0.099 0.000 2.208 100 E HA -0.143 4.201 4.350 -0.010 0.000 0.193 100 E C 1.265 177.919 176.600 0.090 0.000 0.988 100 E CA 0.874 57.316 56.400 0.068 0.000 0.828 100 E CB -0.084 29.643 29.700 0.045 0.000 0.763 100 E HN 0.452 nan 8.360 nan 0.000 0.478 101 D N -0.406 120.067 120.400 0.123 0.000 2.349 101 D HA 0.016 4.650 4.640 -0.010 0.000 0.214 101 D C -0.485 175.891 176.300 0.127 0.000 1.063 101 D CA -0.084 53.977 54.000 0.102 0.000 0.847 101 D CB 0.113 40.959 40.800 0.077 0.000 0.933 101 D HN 0.101 nan 8.370 nan 0.000 0.513 102 F N 2.796 122.794 119.950 0.079 0.000 2.494 102 F HA 0.169 4.691 4.527 -0.009 0.000 0.369 102 F C -1.854 173.980 175.800 0.056 0.000 1.098 102 F CA -1.810 56.255 58.000 0.108 0.000 1.154 102 F CB 0.661 39.749 39.000 0.146 0.000 1.103 102 F HN -0.244 nan 8.300 nan 0.000 0.549 103 P HA 0.035 nan 4.420 nan 0.000 0.268 103 P C 0.637 178.055 177.300 0.197 0.000 1.204 103 P CA 0.174 63.296 63.100 0.036 0.000 0.768 103 P CB 0.861 32.487 31.700 -0.124 0.000 0.842 104 T N 1.332 115.977 114.554 0.152 0.000 2.720 104 T HA -0.168 4.176 4.350 -0.010 0.000 0.268 104 T C 1.382 176.211 174.700 0.214 0.000 1.037 104 T CA 1.420 63.630 62.100 0.182 0.000 1.144 104 T CB -0.363 68.557 68.868 0.085 0.000 0.864 104 T HN 0.545 nan 8.240 nan 0.000 0.444 105 E N 0.374 120.646 120.200 0.120 0.000 2.160 105 E HA -0.128 4.217 4.350 -0.010 0.000 0.195 105 E C 2.305 178.965 176.600 0.101 0.000 0.991 105 E CA 0.722 57.178 56.400 0.093 0.000 0.810 105 E CB 0.069 29.793 29.700 0.040 0.000 0.742 105 E HN 0.232 nan 8.360 nan 0.000 0.466 106 K N 0.285 120.735 120.400 0.083 0.000 2.116 106 K HA -0.107 4.207 4.320 -0.010 0.000 0.203 106 K C 1.702 178.511 176.600 0.347 0.000 1.052 106 K CA 0.527 56.847 56.287 0.054 0.000 0.952 106 K CB -0.400 31.852 32.500 -0.414 0.000 0.729 106 K HN 0.370 nan 8.250 nan 0.000 0.446 107 W N 2.938 124.418 121.300 0.300 0.000 2.355 107 W HA -0.198 4.456 4.660 -0.010 0.000 0.309 107 W C 0.763 177.335 176.519 0.088 0.000 1.206 107 W CA 1.517 58.970 57.345 0.179 0.000 1.284 107 W CB -0.101 29.400 29.460 0.068 0.000 1.145 107 W HN 0.066 nan 8.180 nan 0.000 0.502 108 D N 0.661 121.217 120.400 0.260 0.000 2.144 108 D HA -0.140 4.495 4.640 -0.010 0.000 0.199 108 D C 2.343 178.656 176.300 0.022 0.000 0.984 108 D CA 1.974 56.050 54.000 0.126 0.000 0.834 108 D CB -0.816 40.084 40.800 0.167 0.000 0.955 108 D HN 0.192 nan 8.370 nan 0.000 0.465 109 A N 1.118 123.967 122.820 0.050 0.000 1.873 109 A HA -0.128 4.186 4.320 -0.010 0.000 0.215 109 A C 2.193 179.780 177.584 0.006 0.000 1.186 109 A CA 0.781 52.841 52.037 0.039 0.000 0.616 109 A CB -0.438 18.599 19.000 0.062 0.000 0.823 109 A HN 0.089 nan 8.150 nan 0.000 0.442 110 I N -0.605 119.957 120.570 -0.012 0.000 2.179 110 I HA -0.202 3.962 4.170 -0.010 0.000 0.242 110 I C 2.408 178.428 176.117 -0.161 0.000 1.088 110 I CA 1.245 62.517 61.300 -0.046 0.000 1.357 110 I CB -1.395 36.579 38.000 -0.043 0.000 1.051 110 I HN 0.205 nan 8.210 nan 0.000 0.409 111 L N 0.940 121.991 121.223 -0.286 0.000 2.083 111 L HA -0.110 4.224 4.340 -0.010 0.000 0.209 111 L C 2.682 179.469 176.870 -0.138 0.000 1.083 111 L CA 1.907 56.573 54.840 -0.290 0.000 0.752 111 L CB -0.943 40.881 42.059 -0.392 0.000 0.899 111 L HN 0.192 nan 8.230 nan 0.000 0.433 112 A N -1.214 121.564 122.820 -0.071 0.000 1.898 112 A HA -0.173 4.141 4.320 -0.010 0.000 0.216 112 A C 2.198 179.781 177.584 -0.003 0.000 1.181 112 A CA 1.900 53.933 52.037 -0.006 0.000 0.620 112 A CB -0.652 18.361 19.000 0.023 0.000 0.819 112 A HN 0.333 nan 8.150 nan 0.000 0.442 113 L N -0.302 120.911 121.223 -0.016 0.000 2.130 113 L HA 0.080 4.414 4.340 -0.010 0.000 0.200 113 L C 1.638 178.480 176.870 -0.047 0.000 1.075 113 L CA 2.001 56.833 54.840 -0.013 0.000 0.768 113 L CB -0.691 41.376 42.059 0.013 0.000 0.933 113 L HN 0.280 nan 8.230 nan 0.000 0.451 114 N N -0.868 117.787 118.700 -0.075 0.000 2.309 114 N HA -0.106 4.629 4.740 -0.010 0.000 0.182 114 N C 1.366 176.785 175.510 -0.150 0.000 1.018 114 N CA 1.518 54.494 53.050 -0.124 0.000 0.876 114 N CB 0.016 38.393 38.487 -0.184 0.000 0.972 114 N HN 0.340 nan 8.380 nan 0.000 0.434 115 L N -1.187 119.947 121.223 -0.148 0.000 2.614 115 L HA 0.322 4.656 4.340 -0.010 0.000 0.185 115 L C 1.738 178.508 176.870 -0.167 0.000 1.098 115 L CA 0.905 55.644 54.840 -0.167 0.000 0.852 115 L CB -0.771 41.185 42.059 -0.173 0.000 1.213 115 L HN -0.154 nan 8.230 nan 0.000 0.491 116 S N 0.552 116.197 115.700 -0.093 0.000 2.383 116 S HA -0.138 4.326 4.470 -0.010 0.000 0.229 116 S C 2.001 176.637 174.600 0.059 0.000 1.030 116 S CA 1.272 59.471 58.200 -0.002 0.000 1.002 116 S CB -0.544 62.718 63.200 0.105 0.000 0.829 116 S HN 0.615 nan 8.310 nan 0.000 0.467 117 A N 0.886 123.724 122.820 0.029 0.000 1.969 117 A HA -0.015 4.299 4.320 -0.010 0.000 0.218 117 A C 2.282 179.825 177.584 -0.068 0.000 1.169 117 A CA 1.212 53.264 52.037 0.025 0.000 0.635 117 A CB -0.702 18.291 19.000 -0.011 0.000 0.810 117 A HN 0.354 nan 8.150 nan 0.000 0.445 118 V N -0.781 119.044 119.914 -0.147 0.000 2.343 118 V HA -0.241 3.874 4.120 -0.010 0.000 0.247 118 V C 2.270 178.156 176.094 -0.347 0.000 1.051 118 V CA 2.121 64.297 62.300 -0.207 0.000 1.036 118 V CB -1.005 30.672 31.823 -0.243 0.000 0.654 118 V HN 0.692 nan 8.190 nan 0.000 0.451 119 F N 1.057 120.563 119.950 -0.741 0.000 2.051 119 F HA -0.212 4.308 4.527 -0.011 0.000 0.296 119 F C 2.558 178.163 175.800 -0.326 0.000 1.122 119 F CA 2.067 59.568 58.000 -0.832 0.000 1.201 119 F CB -0.943 37.578 39.000 -0.800 0.000 0.978 119 F HN 0.241 nan 8.300 nan 0.000 0.472 120 H N 0.015 118.699 119.070 -0.644 0.000 2.352 120 H HA -0.084 4.467 4.556 -0.009 0.000 0.299 120 H C 2.520 177.631 175.328 -0.362 0.000 1.097 120 H CA 1.467 57.124 56.048 -0.653 0.000 1.311 120 H CB -1.166 28.390 29.762 -0.343 0.000 1.377 120 H HN 0.482 nan 8.280 nan 0.000 0.504 121 G N -0.073 108.662 108.800 -0.109 0.000 2.421 121 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.216 121 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.216 121 G C 1.854 176.728 174.900 -0.043 0.000 1.171 121 G CA 1.433 46.495 45.100 -0.063 0.000 0.775 121 G HN 0.353 nan 8.290 nan 0.000 0.543 122 T N 1.714 116.256 114.554 -0.019 0.000 2.708 122 T HA -0.004 4.340 4.350 -0.010 0.000 0.266 122 T C 2.824 177.547 174.700 0.037 0.000 1.037 122 T CA 1.572 63.719 62.100 0.079 0.000 1.146 122 T CB -0.420 68.639 68.868 0.318 0.000 0.865 122 T HN 0.375 nan 8.240 nan 0.000 0.435 123 A N 1.453 124.240 122.820 -0.055 0.000 1.908 123 A HA 0.078 4.393 4.320 -0.010 0.000 0.218 123 A C 2.618 180.165 177.584 -0.063 0.000 1.181 123 A CA 1.954 53.942 52.037 -0.082 0.000 0.627 123 A CB -1.068 17.755 19.000 -0.294 0.000 0.818 123 A HN 0.522 nan 8.150 nan 0.000 0.445 124 A N -0.568 122.213 122.820 -0.064 0.000 1.969 124 A HA 0.266 4.580 4.320 -0.010 0.000 0.218 124 A C 2.427 180.048 177.584 0.063 0.000 1.169 124 A CA 1.833 53.864 52.037 -0.010 0.000 0.635 124 A CB -0.758 18.242 19.000 -0.000 0.000 0.810 124 A HN 0.974 nan 8.150 nan 0.000 0.445 125 A N -0.207 122.651 122.820 0.064 0.000 1.898 125 A HA 0.120 4.434 4.320 -0.010 0.000 0.214 125 A C 2.088 179.717 177.584 0.076 0.000 1.183 125 A CA 1.038 53.144 52.037 0.115 0.000 0.622 125 A CB -0.552 18.486 19.000 0.064 0.000 0.824 125 A HN 0.427 nan 8.150 nan 0.000 0.444 126 L N -0.324 120.911 121.223 0.020 0.000 1.997 126 L HA -0.204 4.130 4.340 -0.010 0.000 0.216 126 L C -0.373 176.475 176.870 -0.037 0.000 1.074 126 L CA 2.096 56.932 54.840 -0.007 0.000 0.763 126 L CB -1.765 40.288 42.059 -0.011 0.000 0.890 126 L HN 0.246 nan 8.230 nan 0.000 0.434 127 P HA -0.166 nan 4.420 nan 0.000 0.216 127 P C 1.416 178.618 177.300 -0.162 0.000 1.150 127 P CA 1.430 64.431 63.100 -0.166 0.000 0.837 127 P CB -0.141 31.400 31.700 -0.265 0.000 0.786 128 H N -1.547 117.523 119.070 -0.001 0.000 2.363 128 H HA 0.058 4.609 4.556 -0.009 0.000 0.301 128 H C 2.013 177.349 175.328 0.014 0.000 1.074 128 H CA 1.317 57.369 56.048 0.006 0.000 1.354 128 H CB -0.791 28.975 29.762 0.007 0.000 1.397 128 H HN 0.196 nan 8.280 nan 0.000 0.516 129 M N 0.567 120.243 119.600 0.127 0.000 2.175 129 M HA -0.133 4.341 4.480 -0.010 0.000 0.264 129 M C 2.264 178.586 176.300 0.036 0.000 1.063 129 M CA 1.424 56.767 55.300 0.071 0.000 1.119 129 M CB -0.124 32.487 32.600 0.019 0.000 1.377 129 M HN 0.096 nan 8.290 nan 0.000 0.415 130 K N 0.449 120.855 120.400 0.011 0.000 2.057 130 K HA -0.130 4.184 4.320 -0.010 0.000 0.207 130 K C 1.981 178.590 176.600 0.014 0.000 1.049 130 K CA 1.273 57.559 56.287 -0.003 0.000 0.931 130 K CB -0.098 32.390 32.500 -0.021 0.000 0.714 130 K HN 0.296 nan 8.250 nan 0.000 0.440 131 K N 0.874 121.288 120.400 0.023 0.000 2.097 131 K HA -0.169 4.145 4.320 -0.010 0.000 0.206 131 K C 2.170 178.801 176.600 0.051 0.000 1.049 131 K CA 1.376 57.682 56.287 0.032 0.000 0.933 131 K CB -0.007 32.516 32.500 0.038 0.000 0.717 131 K HN 0.199 nan 8.250 nan 0.000 0.442 132 Q N -0.677 119.168 119.800 0.075 0.000 2.291 132 Q HA -0.048 4.286 4.340 -0.010 0.000 0.205 132 Q C 1.163 177.226 176.000 0.104 0.000 0.970 132 Q CA 0.957 56.816 55.803 0.094 0.000 0.876 132 Q CB 0.213 29.028 28.738 0.129 0.000 0.935 132 Q HN 0.570 nan 8.270 nan 0.000 0.455 133 G N 0.269 109.119 108.800 0.084 0.000 2.162 133 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.260 133 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.260 133 G C -0.280 174.701 174.900 0.135 0.000 0.976 133 G CA 0.387 45.534 45.100 0.080 0.000 0.655 133 G HN 0.337 nan 8.290 nan 0.000 0.533 134 F N 0.104 120.051 119.950 -0.005 0.000 2.601 134 F HA 0.664 5.186 4.527 -0.009 0.000 0.309 134 F C 0.050 175.845 175.800 -0.008 0.000 1.089 134 F CA 0.248 58.242 58.000 -0.011 0.000 0.940 134 F CB 2.052 41.045 39.000 -0.013 0.000 1.273 134 F HN 0.664 nan 8.300 nan 0.000 0.450 135 G N 4.347 112.559 108.800 -0.980 0.000 2.691 135 G HA2 0.533 4.487 3.960 -0.010 0.000 0.298 135 G HA3 0.533 4.487 3.960 -0.010 0.000 0.298 135 G C -2.354 172.197 174.900 -0.583 0.000 1.471 135 G CA -1.027 43.760 45.100 -0.522 0.000 0.912 135 G HN 0.527 nan 8.290 nan 0.000 0.553 136 R N 1.689 122.021 120.500 -0.279 0.000 2.507 136 R HA 0.368 4.702 4.340 -0.010 0.000 0.298 136 R C -0.899 175.353 176.300 -0.080 0.000 1.087 136 R CA -0.614 55.376 56.100 -0.183 0.000 0.917 136 R CB 1.634 31.875 30.300 -0.097 0.000 1.173 136 R HN 0.525 nan 8.270 nan 0.000 0.472 137 I N 4.985 125.509 120.570 -0.075 0.000 2.330 137 I HA 0.428 4.592 4.170 -0.010 0.000 0.289 137 I C 0.146 176.249 176.117 -0.024 0.000 1.001 137 I CA -0.559 60.724 61.300 -0.029 0.000 1.193 137 I CB 1.304 39.299 38.000 -0.009 0.000 1.345 137 I HN 0.366 nan 8.210 nan 0.000 0.461 138 I N 6.486 127.049 120.570 -0.011 0.000 2.420 138 I HA 0.283 4.448 4.170 -0.010 0.000 0.282 138 I C -0.552 175.564 176.117 -0.002 0.000 1.019 138 I CA -0.396 60.898 61.300 -0.010 0.000 1.130 138 I CB 1.029 39.023 38.000 -0.009 0.000 1.262 138 I HN 0.554 nan 8.210 nan 0.000 0.454 139 N N 6.806 125.506 118.700 0.001 0.000 2.426 139 N HA 0.405 5.139 4.740 -0.010 0.000 0.275 139 N C -0.702 174.797 175.510 -0.018 0.000 1.019 139 N CA -0.755 52.293 53.050 -0.002 0.000 0.941 139 N CB 1.657 40.154 38.487 0.017 0.000 1.123 139 N HN 0.358 nan 8.380 nan 0.000 0.486 140 I N 2.685 123.241 120.570 -0.022 0.000 2.308 140 I HA 0.180 4.344 4.170 -0.010 0.000 0.293 140 I C 0.954 177.041 176.117 -0.050 0.000 1.078 140 I CA 0.033 61.318 61.300 -0.025 0.000 1.292 140 I CB -0.312 37.684 38.000 -0.007 0.000 1.423 140 I HN 0.642 nan 8.210 nan 0.000 0.493 141 A N 5.195 127.973 122.820 -0.070 0.000 3.669 141 A HA 0.765 5.079 4.320 -0.010 0.000 0.190 141 A C 0.543 178.061 177.584 -0.111 0.000 1.964 141 A CA 0.402 52.373 52.037 -0.110 0.000 1.580 141 A CB 0.444 19.371 19.000 -0.121 0.000 1.200 141 A HN 0.653 nan 8.150 nan 0.000 0.359 142 S N -5.014 110.597 115.700 -0.149 0.000 2.727 142 S HA 0.396 4.861 4.470 -0.010 0.000 0.275 142 S C 0.356 174.752 174.600 -0.339 0.000 0.995 142 S CA 0.684 58.767 58.200 -0.194 0.000 0.893 142 S CB 0.036 63.214 63.200 -0.036 0.000 1.135 142 S HN 1.898 nan 8.310 nan 0.000 0.460 143 A N 1.025 123.466 122.820 -0.630 0.000 2.076 143 A HA 0.007 4.321 4.320 -0.010 0.000 0.220 143 A C 1.318 178.533 177.584 -0.615 0.000 1.160 143 A CA 1.993 53.529 52.037 -0.836 0.000 0.653 143 A CB -1.210 16.753 19.000 -1.727 0.000 0.801 143 A HN 0.899 nan 8.150 nan 0.000 0.455 144 H N -1.287 117.576 119.070 -0.345 0.000 2.563 144 H HA 0.126 4.676 4.556 -0.010 0.000 0.272 144 H C 1.896 177.220 175.328 -0.008 0.000 1.005 144 H CA 0.202 56.215 56.048 -0.057 0.000 1.171 144 H CB 0.199 30.052 29.762 0.151 0.000 1.351 144 H HN 0.512 nan 8.280 nan 0.000 0.602 145 G N -0.700 108.011 108.800 -0.149 0.000 3.088 145 G HA2 0.078 4.033 3.960 -0.010 0.000 0.217 145 G HA3 0.078 4.033 3.960 -0.010 0.000 0.217 145 G C 1.001 175.371 174.900 -0.883 0.000 1.159 145 G CA -0.045 44.813 45.100 -0.403 0.000 0.760 145 G HN 0.279 nan 8.290 nan 0.000 0.550 146 L N -0.333 120.603 121.223 -0.478 0.000 2.730 146 L HA 0.305 4.639 4.340 -0.010 0.000 0.236 146 L C 0.588 177.463 176.870 0.008 0.000 1.061 146 L CA 0.075 54.731 54.840 -0.306 0.000 0.898 146 L CB 0.666 42.605 42.059 -0.200 0.000 1.270 146 L HN 0.106 nan 8.230 nan 0.000 0.500 147 V N -3.370 116.616 119.914 0.121 0.000 3.158 147 V HA 0.957 5.072 4.120 -0.010 0.000 0.311 147 V C -0.651 175.669 176.094 0.376 0.000 1.181 147 V CA -0.677 61.770 62.300 0.245 0.000 1.054 147 V CB 1.626 33.575 31.823 0.210 0.000 1.085 147 V HN -0.026 nan 8.190 nan 0.000 0.446 148 A N 0.412 123.428 122.820 0.327 0.000 2.344 148 A HA 0.995 5.309 4.320 -0.010 0.000 0.307 148 A C -0.230 177.562 177.584 0.347 0.000 1.151 148 A CA -0.617 51.608 52.037 0.313 0.000 0.842 148 A CB 1.780 20.866 19.000 0.143 0.000 1.350 148 A HN 1.248 nan 8.150 nan 0.000 0.459 149 S N -0.979 114.860 115.700 0.232 0.000 2.541 149 S HA 0.659 5.123 4.470 -0.010 0.000 0.271 149 S C -0.183 174.488 174.600 0.119 0.000 1.133 149 S CA -0.021 58.310 58.200 0.218 0.000 0.876 149 S CB 1.697 65.092 63.200 0.325 0.000 1.105 149 S HN 1.572 nan 8.310 nan 0.000 0.470 150 A N 2.333 125.226 122.820 0.120 0.000 2.483 150 A HA 0.483 4.797 4.320 -0.010 0.000 0.238 150 A C 0.793 178.444 177.584 0.111 0.000 1.070 150 A CA 0.013 52.111 52.037 0.102 0.000 0.770 150 A CB -0.316 18.738 19.000 0.091 0.000 1.008 150 A HN 1.020 nan 8.150 nan 0.000 0.497 151 N N -0.125 118.653 118.700 0.130 0.000 2.850 151 N HA -0.141 4.593 4.740 -0.010 0.000 0.249 151 N C -0.271 175.379 175.510 0.234 0.000 1.060 151 N CA 1.696 54.855 53.050 0.182 0.000 0.825 151 N CB -1.077 37.492 38.487 0.137 0.000 1.132 151 N HN 0.810 nan 8.380 nan 0.000 0.564 152 K N -0.039 120.463 120.400 0.169 0.000 2.972 152 K HA 0.180 4.494 4.320 -0.010 0.000 0.209 152 K C 1.243 177.908 176.600 0.107 0.000 1.128 152 K CA 0.435 56.816 56.287 0.156 0.000 1.024 152 K CB 0.593 33.071 32.500 -0.037 0.000 0.754 152 K HN 0.248 nan 8.250 nan 0.000 0.454 153 S N 0.210 115.953 115.700 0.072 0.000 2.374 153 S HA -0.252 4.212 4.470 -0.010 0.000 0.227 153 S C 2.163 176.743 174.600 -0.034 0.000 1.037 153 S CA 1.347 59.554 58.200 0.011 0.000 1.024 153 S CB -0.159 63.042 63.200 0.002 0.000 0.861 153 S HN 0.349 nan 8.310 nan 0.000 0.456 154 A N 0.764 123.427 122.820 -0.263 0.000 1.855 154 A HA 0.008 4.322 4.320 -0.010 0.000 0.215 154 A C 2.105 179.535 177.584 -0.258 0.000 1.191 154 A CA 1.489 53.222 52.037 -0.506 0.000 0.613 154 A CB -1.411 17.299 19.000 -0.484 0.000 0.829 154 A HN 0.641 nan 8.150 nan 0.000 0.442 155 Y N 0.602 120.824 120.300 -0.129 0.000 2.128 155 Y HA -0.218 4.327 4.550 -0.009 0.000 0.284 155 Y C 2.437 178.297 175.900 -0.066 0.000 1.154 155 Y CA 2.183 60.242 58.100 -0.068 0.000 1.149 155 Y CB -0.268 38.194 38.460 0.003 0.000 0.976 155 Y HN 0.074 nan 8.280 nan 0.000 0.505 156 V N 0.154 120.142 119.914 0.123 0.000 2.343 156 V HA -0.331 3.783 4.120 -0.010 0.000 0.247 156 V C 2.597 178.711 176.094 0.034 0.000 1.051 156 V CA 1.712 64.078 62.300 0.110 0.000 1.036 156 V CB -1.512 30.353 31.823 0.070 0.000 0.654 156 V HN 0.573 nan 8.190 nan 0.000 0.451 157 A N -0.006 122.771 122.820 -0.071 0.000 1.902 157 A HA -0.098 4.217 4.320 -0.010 0.000 0.217 157 A C 2.430 179.951 177.584 -0.105 0.000 1.181 157 A CA 2.081 54.065 52.037 -0.089 0.000 0.623 157 A CB -0.763 18.188 19.000 -0.082 0.000 0.818 157 A HN 0.554 nan 8.150 nan 0.000 0.443 158 A N -0.253 122.437 122.820 -0.217 0.000 1.858 158 A HA -0.132 4.182 4.320 -0.010 0.000 0.216 158 A C 2.100 179.581 177.584 -0.172 0.000 1.190 158 A CA 1.805 53.703 52.037 -0.231 0.000 0.617 158 A CB -0.394 18.420 19.000 -0.310 0.000 0.827 158 A HN 0.331 nan 8.150 nan 0.000 0.443 159 K N -0.465 119.808 120.400 -0.212 0.000 2.032 159 K HA -0.188 4.126 4.320 -0.010 0.000 0.209 159 K C 1.838 178.397 176.600 -0.070 0.000 1.048 159 K CA 2.025 58.202 56.287 -0.183 0.000 0.927 159 K CB -0.815 31.550 32.500 -0.224 0.000 0.712 159 K HN 0.696 nan 8.250 nan 0.000 0.441 160 H N -0.266 118.748 119.070 -0.094 0.000 2.387 160 H HA -0.066 4.484 4.556 -0.010 0.000 0.299 160 H C 2.081 177.385 175.328 -0.040 0.000 1.099 160 H CA 1.771 57.789 56.048 -0.050 0.000 1.315 160 H CB -0.525 29.222 29.762 -0.026 0.000 1.380 160 H HN 0.400 nan 8.280 nan 0.000 0.513 161 G N -0.278 108.561 108.800 0.065 0.000 2.440 161 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.218 161 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.218 161 G C 1.861 176.787 174.900 0.042 0.000 1.154 161 G CA 1.193 46.312 45.100 0.031 0.000 0.767 161 G HN 0.313 nan 8.290 nan 0.000 0.552 162 V N 0.431 120.341 119.914 -0.007 0.000 2.295 162 V HA -0.184 3.931 4.120 -0.010 0.000 0.246 162 V C 3.030 179.158 176.094 0.057 0.000 1.049 162 V CA 1.522 63.834 62.300 0.021 0.000 1.024 162 V CB -0.473 31.318 31.823 -0.053 0.000 0.648 162 V HN 0.247 nan 8.190 nan 0.000 0.447 163 V N 0.877 120.781 119.914 -0.016 0.000 2.282 163 V HA -0.254 3.860 4.120 -0.010 0.000 0.249 163 V C 2.617 178.708 176.094 -0.005 0.000 1.057 163 V CA 2.423 64.698 62.300 -0.041 0.000 1.032 163 V CB -1.408 30.342 31.823 -0.121 0.000 0.645 163 V HN 0.628 nan 8.190 nan 0.000 0.447 164 G N -1.374 107.438 108.800 0.020 0.000 2.418 164 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.217 164 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.217 164 G C 1.573 176.487 174.900 0.024 0.000 1.158 164 G CA 0.940 46.052 45.100 0.020 0.000 0.771 164 G HN 0.482 nan 8.290 nan 0.000 0.545 165 F N 2.065 121.989 119.950 -0.043 0.000 2.171 165 F HA -0.084 4.439 4.527 -0.005 0.000 0.300 165 F C 2.862 178.644 175.800 -0.031 0.000 1.090 165 F CA 2.017 59.996 58.000 -0.036 0.000 1.293 165 F CB -0.382 38.601 39.000 -0.028 0.000 1.013 165 F HN 0.103 nan 8.300 nan 0.000 0.486 166 T N 0.504 115.096 114.554 0.062 0.000 2.684 166 T HA -0.223 4.121 4.350 -0.010 0.000 0.267 166 T C 1.904 176.536 174.700 -0.114 0.000 1.036 166 T CA 1.887 63.978 62.100 -0.015 0.000 1.148 166 T CB -0.239 68.638 68.868 0.015 0.000 0.863 166 T HN 0.255 nan 8.240 nan 0.000 0.436 167 K N 0.486 120.826 120.400 -0.100 0.000 2.057 167 K HA -0.046 4.268 4.320 -0.010 0.000 0.207 167 K C 2.298 178.808 176.600 -0.150 0.000 1.049 167 K CA 0.976 57.200 56.287 -0.104 0.000 0.931 167 K CB -0.397 32.057 32.500 -0.075 0.000 0.714 167 K HN 0.154 nan 8.250 nan 0.000 0.440 168 V N 1.284 121.067 119.914 -0.218 0.000 2.427 168 V HA -0.231 3.883 4.120 -0.010 0.000 0.248 168 V C 2.093 178.010 176.094 -0.295 0.000 1.051 168 V CA 2.064 64.209 62.300 -0.259 0.000 1.048 168 V CB -0.641 30.980 31.823 -0.336 0.000 0.666 168 V HN 0.400 nan 8.190 nan 0.000 0.456 169 T N 0.561 114.880 114.554 -0.391 0.000 2.746 169 T HA -0.164 4.180 4.350 -0.010 0.000 0.267 169 T C 2.105 176.701 174.700 -0.173 0.000 1.039 169 T CA 1.622 63.542 62.100 -0.299 0.000 1.142 169 T CB -0.454 68.259 68.868 -0.258 0.000 0.866 169 T HN 0.568 nan 8.240 nan 0.000 0.444 170 A N 1.420 124.151 122.820 -0.149 0.000 1.883 170 A HA -0.014 4.300 4.320 -0.010 0.000 0.217 170 A C 2.316 179.838 177.584 -0.102 0.000 1.186 170 A CA 1.269 53.239 52.037 -0.112 0.000 0.624 170 A CB -0.901 18.042 19.000 -0.096 0.000 0.822 170 A HN 0.486 nan 8.150 nan 0.000 0.444 171 L N -0.868 120.291 121.223 -0.107 0.000 2.141 171 L HA -0.168 4.166 4.340 -0.010 0.000 0.209 171 L C 2.375 179.195 176.870 -0.084 0.000 1.094 171 L CA 1.423 56.209 54.840 -0.089 0.000 0.763 171 L CB -0.549 41.458 42.059 -0.087 0.000 0.908 171 L HN 0.484 nan 8.230 nan 0.000 0.437 172 E N -0.669 119.472 120.200 -0.099 0.000 2.358 172 E HA -0.103 4.241 4.350 -0.010 0.000 0.195 172 E C 1.620 178.177 176.600 -0.072 0.000 1.010 172 E CA 1.384 57.734 56.400 -0.083 0.000 0.856 172 E CB 0.179 29.823 29.700 -0.093 0.000 0.795 172 E HN 0.544 nan 8.360 nan 0.000 0.504 173 T N -2.453 112.053 114.554 -0.079 0.000 3.040 173 T HA 0.390 4.734 4.350 -0.010 0.000 0.266 173 T C 0.752 175.408 174.700 -0.073 0.000 1.005 173 T CA -0.120 61.935 62.100 -0.075 0.000 0.906 173 T CB 0.440 69.257 68.868 -0.086 0.000 1.082 173 T HN 0.063 nan 8.240 nan 0.000 0.531 174 A N 1.032 123.810 122.820 -0.070 0.000 2.580 174 A HA 0.465 4.779 4.320 -0.010 0.000 0.244 174 A C 1.785 179.338 177.584 -0.053 0.000 1.045 174 A CA 0.596 52.595 52.037 -0.063 0.000 0.761 174 A CB -1.246 17.720 19.000 -0.056 0.000 0.962 174 A HN 1.627 nan 8.150 nan 0.000 0.512 175 G N 1.616 110.385 108.800 -0.053 0.000 2.179 175 G HA2 -0.279 3.676 3.960 -0.010 0.000 0.260 175 G HA3 -0.279 3.676 3.960 -0.010 0.000 0.260 175 G C 0.500 175.377 174.900 -0.039 0.000 0.977 175 G CA 0.701 45.776 45.100 -0.041 0.000 0.641 175 G HN 0.880 nan 8.290 nan 0.000 0.533 176 Q N -0.364 119.406 119.800 -0.051 0.000 2.204 176 Q HA 0.432 4.766 4.340 -0.010 0.000 0.209 176 Q C 1.707 177.674 176.000 -0.055 0.000 0.861 176 Q CA 0.353 56.130 55.803 -0.044 0.000 0.971 176 Q CB 0.579 29.290 28.738 -0.045 0.000 1.095 176 Q HN 1.454 nan 8.270 nan 0.000 0.486 177 G N 1.375 110.132 108.800 -0.071 0.000 2.143 177 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.248 177 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.248 177 G C 0.015 174.762 174.900 -0.256 0.000 0.991 177 G CA -0.006 45.034 45.100 -0.100 0.000 0.689 177 G HN 0.353 nan 8.290 nan 0.000 0.522 178 I N 1.063 121.504 120.570 -0.215 0.000 2.509 178 I HA 0.641 4.805 4.170 -0.010 0.000 0.293 178 I C 0.400 176.392 176.117 -0.207 0.000 1.020 178 I CA -0.398 60.744 61.300 -0.263 0.000 1.088 178 I CB 2.413 40.308 38.000 -0.175 0.000 1.267 178 I HN 0.250 nan 8.210 nan 0.000 0.430 179 T N 2.089 116.508 114.554 -0.225 0.000 2.916 179 T HA 0.898 5.242 4.350 -0.010 0.000 0.292 179 T C -0.827 173.794 174.700 -0.131 0.000 1.055 179 T CA -0.871 61.132 62.100 -0.161 0.000 1.009 179 T CB 2.167 70.938 68.868 -0.161 0.000 1.118 179 T HN 0.743 nan 8.240 nan 0.000 0.497 180 A N 2.514 125.274 122.820 -0.101 0.000 2.375 180 A HA 0.789 5.103 4.320 -0.010 0.000 0.295 180 A C -0.795 176.753 177.584 -0.061 0.000 1.066 180 A CA -0.868 51.126 52.037 -0.073 0.000 0.722 180 A CB 0.915 19.872 19.000 -0.071 0.000 1.206 180 A HN 0.823 nan 8.150 nan 0.000 0.435 181 N N 0.169 118.841 118.700 -0.046 0.000 2.416 181 N HA 0.706 5.440 4.740 -0.010 0.000 0.276 181 N C -1.085 174.410 175.510 -0.024 0.000 1.261 181 N CA -0.397 52.631 53.050 -0.038 0.000 0.790 181 N CB 2.480 40.942 38.487 -0.042 0.000 1.554 181 N HN 0.830 nan 8.380 nan 0.000 0.481 182 A N 1.462 124.266 122.820 -0.027 0.000 2.291 182 A HA 0.592 4.906 4.320 -0.010 0.000 0.311 182 A C -0.184 177.378 177.584 -0.037 0.000 1.224 182 A CA -0.581 51.438 52.037 -0.031 0.000 0.821 182 A CB 0.189 19.164 19.000 -0.041 0.000 1.172 182 A HN 0.602 nan 8.150 nan 0.000 0.494 183 I N 1.598 122.150 120.570 -0.030 0.000 2.441 183 I HA 0.172 4.336 4.170 -0.010 0.000 0.287 183 I C -0.381 175.701 176.117 -0.060 0.000 1.049 183 I CA -0.161 61.122 61.300 -0.029 0.000 1.381 183 I CB 1.161 39.157 38.000 -0.006 0.000 1.409 183 I HN 0.564 nan 8.210 nan 0.000 0.523 184 C N 7.782 127.031 119.300 -0.086 0.000 2.357 184 C HA 0.372 4.826 4.460 -0.010 0.000 0.300 184 C C -2.195 172.693 174.990 -0.169 0.000 1.074 184 C CA -1.607 57.324 59.018 -0.146 0.000 1.566 184 C CB -0.345 27.282 27.740 -0.189 0.000 1.791 184 C HN 0.466 nan 8.230 nan 0.000 0.415 185 P HA 0.369 nan 4.420 nan 0.000 0.274 185 P C 0.437 177.585 177.300 -0.254 0.000 1.237 185 P CA 0.468 63.499 63.100 -0.115 0.000 0.793 185 P CB 0.823 32.511 31.700 -0.020 0.000 0.977 186 G N -0.378 108.328 108.800 -0.157 0.000 2.641 186 G HA2 0.277 4.231 3.960 -0.010 0.000 0.239 186 G HA3 0.277 4.231 3.960 -0.010 0.000 0.239 186 G C -1.124 173.816 174.900 0.068 0.000 1.402 186 G CA -0.976 44.004 45.100 -0.200 0.000 1.046 186 G HN 0.417 nan 8.290 nan 0.000 0.565 187 W N -0.482 121.045 121.300 0.379 0.000 2.295 187 W HA 0.401 5.056 4.660 -0.009 0.000 0.335 187 W C -0.333 176.434 176.519 0.415 0.000 1.351 187 W CA -0.451 57.122 57.345 0.380 0.000 1.273 187 W CB 0.585 30.242 29.460 0.327 0.000 1.214 187 W HN 0.024 nan 8.180 nan 0.000 0.563 188 V N 5.067 125.376 119.914 0.659 0.000 2.482 188 V HA 0.231 4.346 4.120 -0.010 0.000 0.295 188 V C 0.054 176.272 176.094 0.207 0.000 1.026 188 V CA -1.367 61.170 62.300 0.396 0.000 0.856 188 V CB 1.406 33.373 31.823 0.239 0.000 1.001 188 V HN 0.462 nan 8.190 nan 0.000 0.424 189 R N 3.703 124.120 120.500 -0.139 0.000 2.387 189 R HA 0.394 4.728 4.340 -0.010 0.000 0.321 189 R C 0.297 176.503 176.300 -0.156 0.000 1.174 189 R CA 0.308 56.186 56.100 -0.369 0.000 1.002 189 R CB 0.176 29.930 30.300 -0.909 0.000 1.028 189 R HN 0.938 nan 8.270 nan 0.000 0.482 190 S N 2.739 118.409 115.700 -0.050 0.000 2.806 190 S HA 0.467 4.931 4.470 -0.010 0.000 0.306 190 S C -2.278 172.321 174.600 -0.001 0.000 1.167 190 S CA -1.361 56.832 58.200 -0.012 0.000 0.847 190 S CB 2.096 65.318 63.200 0.037 0.000 1.216 190 S HN 0.207 nan 8.310 nan 0.000 0.532 191 P HA -0.049 nan 4.420 nan 0.000 0.217 191 P C 1.512 178.833 177.300 0.034 0.000 1.148 191 P CA 0.821 63.932 63.100 0.019 0.000 0.828 191 P CB -0.005 31.713 31.700 0.031 0.000 0.783 192 L N -1.595 119.665 121.223 0.062 0.000 2.376 192 L HA -0.071 4.263 4.340 -0.010 0.000 0.219 192 L C 1.601 178.523 176.870 0.086 0.000 1.133 192 L CA 1.090 55.980 54.840 0.084 0.000 0.816 192 L CB 0.007 42.138 42.059 0.120 0.000 0.933 192 L HN -0.136 nan 8.230 nan 0.000 0.449 193 V N -1.254 118.703 119.914 0.072 0.000 3.212 193 V HA -0.014 4.100 4.120 -0.010 0.000 0.244 193 V C 1.980 178.049 176.094 -0.041 0.000 1.151 193 V CA 0.579 62.907 62.300 0.047 0.000 1.119 193 V CB 0.332 32.219 31.823 0.108 0.000 0.838 193 V HN 0.328 nan 8.190 nan 0.000 0.470 194 E N 1.099 121.272 120.200 -0.046 0.000 2.265 194 E HA -0.181 4.163 4.350 -0.010 0.000 0.196 194 E C 2.309 178.880 176.600 -0.047 0.000 0.996 194 E CA 1.432 57.792 56.400 -0.065 0.000 0.832 194 E CB -0.138 29.525 29.700 -0.062 0.000 0.756 194 E HN 0.669 nan 8.360 nan 0.000 0.491 195 K N 1.034 121.417 120.400 -0.028 0.000 2.155 195 K HA -0.104 4.210 4.320 -0.010 0.000 0.203 195 K C 1.744 178.322 176.600 -0.037 0.000 1.052 195 K CA 1.098 57.371 56.287 -0.024 0.000 0.948 195 K CB -0.462 32.034 32.500 -0.007 0.000 0.728 195 K HN 0.142 nan 8.250 nan 0.000 0.448 196 Q N -0.785 118.987 119.800 -0.047 0.000 2.424 196 Q HA 0.280 4.614 4.340 -0.010 0.000 0.204 196 Q C 1.969 177.911 176.000 -0.096 0.000 0.933 196 Q CA 0.479 56.243 55.803 -0.064 0.000 0.929 196 Q CB 0.088 28.791 28.738 -0.059 0.000 1.037 196 Q HN 0.583 nan 8.270 nan 0.000 0.511 197 I N -0.085 120.426 120.570 -0.099 0.000 2.277 197 I HA -0.191 3.973 4.170 -0.010 0.000 0.243 197 I C 1.969 178.047 176.117 -0.065 0.000 1.094 197 I CA 0.874 62.116 61.300 -0.096 0.000 1.393 197 I CB -0.030 37.918 38.000 -0.086 0.000 1.078 197 I HN 0.046 nan 8.210 nan 0.000 0.417 198 S N 0.972 116.640 115.700 -0.053 0.000 2.402 198 S HA -0.076 4.388 4.470 -0.010 0.000 0.229 198 S C 2.239 176.817 174.600 -0.037 0.000 1.021 198 S CA 1.108 59.284 58.200 -0.040 0.000 0.974 198 S CB -0.283 62.896 63.200 -0.034 0.000 0.800 198 S HN 0.502 nan 8.310 nan 0.000 0.484 199 A N 1.497 124.292 122.820 -0.042 0.000 1.877 199 A HA -0.032 4.282 4.320 -0.010 0.000 0.216 199 A C 2.052 179.615 177.584 -0.035 0.000 1.186 199 A CA 1.311 53.326 52.037 -0.038 0.000 0.620 199 A CB -0.685 18.290 19.000 -0.042 0.000 0.822 199 A HN 0.423 nan 8.150 nan 0.000 0.443 200 L N -0.606 120.592 121.223 -0.042 0.000 2.376 200 L HA 0.122 4.456 4.340 -0.010 0.000 0.219 200 L C 2.442 179.293 176.870 -0.033 0.000 1.133 200 L CA 1.490 56.308 54.840 -0.037 0.000 0.816 200 L CB -0.533 41.496 42.059 -0.051 0.000 0.933 200 L HN 0.333 nan 8.230 nan 0.000 0.449 201 A N -0.514 122.286 122.820 -0.033 0.000 1.968 201 A HA 0.032 4.346 4.320 -0.010 0.000 0.217 201 A C 1.731 179.302 177.584 -0.021 0.000 1.169 201 A CA 1.131 53.151 52.037 -0.027 0.000 0.638 201 A CB -0.843 18.141 19.000 -0.027 0.000 0.812 201 A HN 0.473 nan 8.150 nan 0.000 0.446 202 E N -0.217 119.970 120.200 -0.021 0.000 2.392 202 E HA 0.506 4.850 4.350 -0.010 0.000 0.307 202 E C 0.019 176.610 176.600 -0.015 0.000 1.505 202 E CA 0.662 57.052 56.400 -0.017 0.000 1.716 202 E CB -1.283 28.407 29.700 -0.018 0.000 1.450 202 E HN 1.042 nan 8.360 nan 0.000 0.484 215 L N -1.820 119.324 121.223 -0.132 0.000 2.688 215 L HA 0.351 4.685 4.340 -0.010 0.000 0.234 215 L C 1.096 177.851 176.870 -0.192 0.000 1.192 215 L CA 0.434 55.180 54.840 -0.155 0.000 0.984 215 L CB -0.406 41.538 42.059 -0.192 0.000 1.232 215 L HN 0.101 nan 8.230 nan 0.000 0.465 216 L N -0.998 120.103 121.223 -0.203 0.000 2.209 216 L HA -0.010 4.324 4.340 -0.010 0.000 0.207 216 L C 2.694 179.509 176.870 -0.091 0.000 1.094 216 L CA 1.018 55.763 54.840 -0.158 0.000 0.790 216 L CB -0.499 41.386 42.059 -0.290 0.000 0.932 216 L HN 0.569 nan 8.230 nan 0.000 0.447 217 S N 0.223 115.865 115.700 -0.096 0.000 2.392 217 S HA -0.321 4.144 4.470 -0.010 0.000 0.232 217 S C 1.917 176.464 174.600 -0.089 0.000 1.041 217 S CA 2.139 60.291 58.200 -0.080 0.000 1.026 217 S CB -0.164 62.998 63.200 -0.063 0.000 0.845 217 S HN 0.537 nan 8.310 nan 0.000 0.465 218 E N -0.244 119.908 120.200 -0.081 0.000 2.017 218 E HA -0.173 4.171 4.350 -0.010 0.000 0.193 218 E C 1.736 178.209 176.600 -0.212 0.000 0.997 218 E CA 1.234 57.578 56.400 -0.092 0.000 0.804 218 E CB -0.021 29.660 29.700 -0.030 0.000 0.757 218 E HN 0.354 nan 8.360 nan 0.000 0.448 219 K N -0.353 119.872 120.400 -0.293 0.000 2.350 219 K HA 0.114 4.428 4.320 -0.010 0.000 0.196 219 K C 0.406 176.595 176.600 -0.685 0.000 1.084 219 K CA 0.201 55.970 56.287 -0.864 0.000 0.967 219 K CB 0.420 31.852 32.500 -1.780 0.000 0.950 219 K HN 0.059 nan 8.250 nan 0.000 0.512 220 Q N 1.689 121.342 119.800 -0.245 0.000 2.465 220 Q HA 0.164 4.499 4.340 -0.010 0.000 0.237 220 Q C -2.108 173.860 176.000 -0.054 0.000 1.051 220 Q CA -1.973 53.796 55.803 -0.056 0.000 0.874 220 Q CB 1.622 30.399 28.738 0.066 0.000 1.207 220 Q HN -0.143 nan 8.270 nan 0.000 0.508 221 P HA -0.243 nan 4.420 nan 0.000 0.218 221 P C 0.809 178.097 177.300 -0.021 0.000 1.146 221 P CA 1.460 64.540 63.100 -0.032 0.000 0.820 221 P CB 0.286 31.978 31.700 -0.012 0.000 0.778 222 S N -1.279 114.416 115.700 -0.009 0.000 2.527 222 S HA 0.004 4.468 4.470 -0.010 0.000 0.222 222 S C 1.122 175.708 174.600 -0.024 0.000 0.985 222 S CA 0.176 58.372 58.200 -0.007 0.000 0.921 222 S CB -1.103 62.103 63.200 0.011 0.000 0.772 222 S HN 0.095 nan 8.310 nan 0.000 0.529 223 L N -0.446 120.746 121.223 -0.051 0.000 4.040 223 L HA -0.229 4.105 4.340 -0.010 0.000 0.410 223 L C -0.402 176.406 176.870 -0.104 0.000 1.187 223 L CA 0.546 55.334 54.840 -0.088 0.000 0.956 223 L CB -2.382 39.642 42.059 -0.059 0.000 2.022 223 L HN 0.527 nan 8.230 nan 0.000 0.897 224 Q N -0.916 118.833 119.800 -0.086 0.000 2.375 224 Q HA 0.637 4.971 4.340 -0.010 0.000 0.271 224 Q C -0.642 175.336 176.000 -0.036 0.000 1.074 224 Q CA -0.794 54.988 55.803 -0.034 0.000 0.808 224 Q CB 2.089 30.848 28.738 0.036 0.000 1.327 224 Q HN 0.038 nan 8.270 nan 0.000 0.441 225 F N 0.522 120.532 119.950 0.099 0.000 2.418 225 F HA 0.226 4.747 4.527 -0.010 0.000 0.341 225 F C 0.354 176.222 175.800 0.115 0.000 1.120 225 F CA -0.573 57.506 58.000 0.132 0.000 1.232 225 F CB 0.832 39.896 39.000 0.107 0.000 1.175 225 F HN 0.185 nan 8.300 nan 0.000 0.569 226 V N 1.655 121.783 119.914 0.358 0.000 2.607 226 V HA 0.273 4.388 4.120 -0.010 0.000 0.289 226 V C 0.249 176.464 176.094 0.201 0.000 1.053 226 V CA -0.566 61.865 62.300 0.220 0.000 0.996 226 V CB 1.420 33.352 31.823 0.182 0.000 0.995 226 V HN 0.872 nan 8.190 nan 0.000 0.476 227 T N 2.189 116.823 114.554 0.134 0.000 2.925 227 T HA 0.435 4.779 4.350 -0.010 0.000 0.285 227 T C -2.022 172.724 174.700 0.077 0.000 1.021 227 T CA -2.103 60.056 62.100 0.099 0.000 1.042 227 T CB 1.969 70.884 68.868 0.078 0.000 1.037 227 T HN 0.371 nan 8.240 nan 0.000 0.481 228 P HA -0.061 nan 4.420 nan 0.000 0.216 228 P C 1.149 178.477 177.300 0.046 0.000 1.150 228 P CA 0.994 64.125 63.100 0.052 0.000 0.837 228 P CB 0.098 31.823 31.700 0.042 0.000 0.786 229 E N -0.270 119.957 120.200 0.045 0.000 2.058 229 E HA -0.205 4.139 4.350 -0.010 0.000 0.194 229 E C 2.122 178.747 176.600 0.042 0.000 0.997 229 E CA 1.303 57.727 56.400 0.040 0.000 0.801 229 E CB -0.994 28.729 29.700 0.040 0.000 0.746 229 E HN 0.399 nan 8.360 nan 0.000 0.450 230 Q N -0.079 119.749 119.800 0.047 0.000 2.124 230 Q HA -0.086 4.248 4.340 -0.010 0.000 0.202 230 Q C 2.219 178.247 176.000 0.045 0.000 0.977 230 Q CA 0.999 56.829 55.803 0.045 0.000 0.850 230 Q CB -0.149 28.620 28.738 0.051 0.000 0.901 230 Q HN 0.302 nan 8.270 nan 0.000 0.429 231 L N -0.462 120.790 121.223 0.049 0.000 2.109 231 L HA -0.048 4.286 4.340 -0.010 0.000 0.207 231 L C 2.384 179.281 176.870 0.045 0.000 1.086 231 L CA 0.896 55.764 54.840 0.046 0.000 0.760 231 L CB -0.680 41.407 42.059 0.046 0.000 0.910 231 L HN 0.311 nan 8.230 nan 0.000 0.437 232 G N -0.032 108.793 108.800 0.040 0.000 2.418 232 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.217 232 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.217 232 G C 1.598 176.523 174.900 0.043 0.000 1.158 232 G CA 0.733 45.853 45.100 0.034 0.000 0.771 232 G HN 0.472 nan 8.290 nan 0.000 0.545 233 G N -0.014 108.815 108.800 0.048 0.000 2.422 233 G HA2 -0.085 3.869 3.960 -0.010 0.000 0.218 233 G HA3 -0.085 3.869 3.960 -0.010 0.000 0.218 233 G C 1.800 176.759 174.900 0.098 0.000 1.140 233 G CA 1.642 46.778 45.100 0.060 0.000 0.775 233 G HN 0.385 nan 8.290 nan 0.000 0.545 234 T N 1.440 116.049 114.554 0.092 0.000 2.857 234 T HA 0.111 4.455 4.350 -0.010 0.000 0.266 234 T C 2.821 177.612 174.700 0.153 0.000 1.048 234 T CA 1.234 63.417 62.100 0.138 0.000 1.139 234 T CB -0.232 68.692 68.868 0.092 0.000 0.874 234 T HN 0.347 nan 8.240 nan 0.000 0.455 235 A N 1.021 123.894 122.820 0.088 0.000 1.898 235 A HA -0.026 4.288 4.320 -0.010 0.000 0.216 235 A C 2.559 180.176 177.584 0.056 0.000 1.181 235 A CA 1.160 53.231 52.037 0.056 0.000 0.620 235 A CB -1.046 17.975 19.000 0.035 0.000 0.819 235 A HN 0.331 nan 8.150 nan 0.000 0.442 236 V N -0.965 118.993 119.914 0.073 0.000 2.392 236 V HA -0.242 3.872 4.120 -0.010 0.000 0.249 236 V C 2.261 178.417 176.094 0.103 0.000 1.059 236 V CA 2.187 64.529 62.300 0.070 0.000 1.051 236 V CB -0.878 30.985 31.823 0.066 0.000 0.658 236 V HN 0.660 nan 8.190 nan 0.000 0.455 237 F N 0.628 120.586 119.950 0.012 0.000 2.084 237 F HA -0.148 4.373 4.527 -0.009 0.000 0.296 237 F C 2.022 177.832 175.800 0.017 0.000 1.111 237 F CA 1.686 59.694 58.000 0.013 0.000 1.224 237 F CB -0.512 38.493 39.000 0.008 0.000 0.991 237 F HN 0.043 nan 8.300 nan 0.000 0.471 238 L N 0.153 121.215 121.223 -0.269 0.000 2.187 238 L HA -0.184 4.150 4.340 -0.010 0.000 0.213 238 L C 2.574 179.307 176.870 -0.228 0.000 1.100 238 L CA 1.099 55.731 54.840 -0.346 0.000 0.765 238 L CB -1.128 40.856 42.059 -0.125 0.000 0.904 238 L HN 0.302 nan 8.230 nan 0.000 0.437 239 A N -0.530 122.227 122.820 -0.106 0.000 2.169 239 A HA 0.015 4.329 4.320 -0.010 0.000 0.212 239 A C 1.492 179.092 177.584 0.027 0.000 1.153 239 A CA 0.595 52.628 52.037 -0.007 0.000 0.756 239 A CB -0.302 18.721 19.000 0.039 0.000 0.813 239 A HN 0.453 nan 8.150 nan 0.000 0.471 240 S N -0.363 115.297 115.700 -0.065 0.000 2.624 240 S HA 0.180 4.644 4.470 -0.010 0.000 0.263 240 S C 0.304 174.886 174.600 -0.030 0.000 1.287 240 S CA -0.023 58.160 58.200 -0.028 0.000 0.990 240 S CB 0.602 63.793 63.200 -0.015 0.000 0.950 240 S HN 0.269 nan 8.310 nan 0.000 0.561 241 D N 0.936 121.344 120.400 0.013 0.000 2.224 241 D HA 0.049 4.683 4.640 -0.010 0.000 0.205 241 D C 2.062 178.356 176.300 -0.009 0.000 0.965 241 D CA 1.394 55.410 54.000 0.027 0.000 0.852 241 D CB -0.755 40.068 40.800 0.038 0.000 0.947 241 D HN 0.706 nan 8.370 nan 0.000 0.494 242 A N 0.716 123.530 122.820 -0.010 0.000 2.125 242 A HA 0.045 4.359 4.320 -0.010 0.000 0.219 242 A C 1.979 179.520 177.584 -0.071 0.000 1.156 242 A CA 1.485 53.533 52.037 0.019 0.000 0.671 242 A CB -0.199 18.887 19.000 0.144 0.000 0.794 242 A HN 0.192 nan 8.150 nan 0.000 0.459 243 A N -0.998 121.676 122.820 -0.243 0.000 2.460 243 A HA 0.612 4.926 4.320 -0.010 0.000 0.258 243 A C 1.851 179.327 177.584 -0.179 0.000 1.300 243 A CA 0.835 52.671 52.037 -0.335 0.000 0.913 243 A CB -0.586 18.011 19.000 -0.671 0.000 1.031 243 A HN 0.794 nan 8.150 nan 0.000 0.512 244 A N -0.587 122.173 122.820 -0.100 0.000 1.978 244 A HA -0.155 4.160 4.320 -0.010 0.000 0.220 244 A C 1.752 179.293 177.584 -0.072 0.000 1.170 244 A CA 1.428 53.423 52.037 -0.069 0.000 0.636 244 A CB -0.137 18.851 19.000 -0.021 0.000 0.810 244 A HN 0.393 nan 8.150 nan 0.000 0.448 245 Q N -0.821 118.945 119.800 -0.057 0.000 2.188 245 Q HA 0.362 4.696 4.340 -0.010 0.000 0.212 245 Q C -0.488 175.484 176.000 -0.047 0.000 0.846 245 Q CA 0.110 55.885 55.803 -0.046 0.000 0.989 245 Q CB 0.330 29.053 28.738 -0.024 0.000 1.114 245 Q HN 0.668 nan 8.270 nan 0.000 0.488 246 I N 1.041 121.569 120.570 -0.069 0.000 2.287 246 I HA 0.215 4.380 4.170 -0.010 0.000 0.290 246 I C -0.022 176.049 176.117 -0.076 0.000 1.069 246 I CA -0.037 61.227 61.300 -0.060 0.000 1.237 246 I CB 1.130 39.085 38.000 -0.074 0.000 1.418 246 I HN -0.208 nan 8.210 nan 0.000 0.481 247 T N 3.443 117.960 114.554 -0.062 0.000 2.923 247 T HA 0.535 4.879 4.350 -0.010 0.000 0.311 247 T C 0.337 175.001 174.700 -0.060 0.000 1.183 247 T CA 0.257 62.315 62.100 -0.071 0.000 1.020 247 T CB 1.534 70.352 68.868 -0.082 0.000 1.165 247 T HN 0.869 nan 8.240 nan 0.000 0.482 248 G N 2.132 110.893 108.800 -0.065 0.000 2.221 248 G HA2 -0.158 3.797 3.960 -0.010 0.000 0.265 248 G HA3 -0.158 3.797 3.960 -0.010 0.000 0.265 248 G C 0.178 175.048 174.900 -0.050 0.000 1.041 248 G CA 0.758 45.820 45.100 -0.063 0.000 0.807 248 G HN 0.991 nan 8.290 nan 0.000 0.502 249 T N -0.980 113.547 114.554 -0.044 0.000 2.804 249 T HA 0.815 5.159 4.350 -0.010 0.000 0.290 249 T C 0.194 174.872 174.700 -0.036 0.000 1.099 249 T CA 0.576 62.654 62.100 -0.036 0.000 1.011 249 T CB 1.611 70.465 68.868 -0.024 0.000 1.291 249 T HN 0.991 nan 8.240 nan 0.000 0.523 250 T N -0.429 114.102 114.554 -0.037 0.000 2.856 250 T HA 0.735 5.079 4.350 -0.010 0.000 0.283 250 T C -0.975 173.708 174.700 -0.028 0.000 1.008 250 T CA -0.654 61.419 62.100 -0.045 0.000 0.997 250 T CB 1.326 70.151 68.868 -0.073 0.000 0.992 250 T HN 0.314 nan 8.240 nan 0.000 0.454 251 V N 2.990 122.891 119.914 -0.022 0.000 2.349 251 V HA 0.390 4.504 4.120 -0.010 0.000 0.284 251 V C 0.110 176.188 176.094 -0.026 0.000 1.014 251 V CA -0.738 61.562 62.300 -0.001 0.000 0.826 251 V CB 1.303 33.151 31.823 0.041 0.000 1.009 251 V HN 1.096 nan 8.190 nan 0.000 0.431 252 S N 3.961 119.638 115.700 -0.039 0.000 2.499 252 S HA 0.430 4.894 4.470 -0.010 0.000 0.275 252 S C 0.100 174.677 174.600 -0.038 0.000 1.257 252 S CA -0.374 57.788 58.200 -0.064 0.000 1.050 252 S CB 1.273 64.429 63.200 -0.073 0.000 0.937 252 S HN 0.484 nan 8.310 nan 0.000 0.490 253 V N 3.884 123.772 119.914 -0.044 0.000 2.320 253 V HA 0.254 4.369 4.120 -0.010 0.000 0.257 253 V C -0.416 175.672 176.094 -0.009 0.000 0.996 253 V CA -0.661 61.633 62.300 -0.010 0.000 0.928 253 V CB 0.332 32.159 31.823 0.006 0.000 1.169 253 V HN 0.955 nan 8.190 nan 0.000 0.475 254 D N 0.691 121.092 120.400 0.001 0.000 2.650 254 D HA 0.214 4.848 4.640 -0.010 0.000 0.265 254 D C 1.373 177.749 176.300 0.128 0.000 1.339 254 D CA 0.087 54.115 54.000 0.047 0.000 0.816 254 D CB 0.485 41.265 40.800 -0.034 0.000 1.091 254 D HN 0.467 nan 8.370 nan 0.000 0.483 255 G N 0.320 109.172 108.800 0.086 0.000 2.402 255 G HA2 -0.053 3.901 3.960 -0.010 0.000 0.300 255 G HA3 -0.053 3.901 3.960 -0.010 0.000 0.300 255 G C 1.262 176.207 174.900 0.075 0.000 0.987 255 G CA 0.696 45.840 45.100 0.074 0.000 0.881 255 G HN 1.498 nan 8.290 nan 0.000 0.512 256 G N -2.267 106.583 108.800 0.083 0.000 2.176 256 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.232 256 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.232 256 G C 1.276 176.255 174.900 0.132 0.000 0.986 256 G CA 0.884 46.030 45.100 0.078 0.000 0.643 256 G HN 1.100 nan 8.290 nan 0.000 0.522 257 W N 2.306 123.567 121.300 -0.065 0.000 2.290 257 W HA -0.245 4.409 4.660 -0.009 0.000 0.323 257 W C 2.277 178.752 176.519 -0.073 0.000 1.260 257 W CA 3.581 60.872 57.345 -0.090 0.000 1.266 257 W CB -1.104 28.259 29.460 -0.162 0.000 1.149 257 W HN 0.670 nan 8.180 nan 0.000 0.482 258 T N -1.813 112.912 114.554 0.285 0.000 3.129 258 T HA 0.361 4.705 4.350 -0.010 0.000 0.251 258 T C 1.762 176.519 174.700 0.094 0.000 1.117 258 T CA 0.736 62.932 62.100 0.160 0.000 1.034 258 T CB -0.240 68.640 68.868 0.021 0.000 0.968 258 T HN 0.097 nan 8.240 nan 0.000 0.526 259 A N 2.215 125.084 122.820 0.081 0.000 2.016 259 A HA 0.208 4.522 4.320 -0.010 0.000 0.217 259 A C 1.591 179.201 177.584 0.043 0.000 1.162 259 A CA 0.107 52.173 52.037 0.048 0.000 0.662 259 A CB -0.265 18.757 19.000 0.036 0.000 0.812 259 A HN 0.755 nan 8.150 nan 0.000 0.450 260 R N 0.000 120.530 120.500 0.050 0.000 2.786 260 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 260 R CA 0.000 56.120 56.100 0.033 0.000 0.921 260 R CB 0.000 30.308 30.300 0.013 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535