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 2vfb_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLTGYLDRIN YRGATDPTLD VLRDLVSAHT GAIAFENLDP LMGVPVDDLS DATA SEQUENCE AEALADKLVD RRRGGYCYEH NGLIGYVLAE LGYRVRRLAG RVVWLAPPDA DATA SEQUENCE PTPAQTHTVL AVTFPGCQGP YLVDVGFGGM TPTAPLRLET GTVQQTALEP DATA SEQUENCE YRLDDRGDGL VLQAMVRDEW QALYEFSTLT RPQVDLRVGS WFVSTHPTSH DATA SEQUENCE FVTGLMAATV ADDARWNLMG RNLAIHRRGG TEKILLEDAA AVVDTLGDRF DATA SEQUENCE GINVADVGER GRLEARIDKV CF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.341 176.300 0.069 0.000 2.045 4 D CA 0.000 54.017 54.000 0.029 0.000 0.868 4 D CB 0.000 40.810 40.800 0.016 0.000 0.688 5 L N 1.396 122.659 121.223 0.066 0.000 2.056 5 L HA -0.056 4.282 4.340 -0.003 0.000 0.207 5 L C 2.552 179.519 176.870 0.163 0.000 1.078 5 L CA 2.709 57.610 54.840 0.102 0.000 0.749 5 L CB -0.985 41.118 42.059 0.073 0.000 0.901 5 L HN 0.225 nan 8.230 nan 0.000 0.433 6 T N -2.605 112.018 114.554 0.115 0.000 2.746 6 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 6 T C 2.020 176.782 174.700 0.104 0.000 1.039 6 T CA 1.268 63.432 62.100 0.107 0.000 1.142 6 T CB -1.178 67.732 68.868 0.069 0.000 0.866 6 T HN 0.394 nan 8.240 nan 0.000 0.444 7 G N -0.280 108.576 108.800 0.093 0.000 2.469 7 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.219 7 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.219 7 G C 1.403 176.362 174.900 0.098 0.000 1.150 7 G CA 1.093 46.240 45.100 0.077 0.000 0.763 7 G HN 0.691 nan 8.290 nan 0.000 0.561 8 Y N 1.009 121.325 120.300 0.027 0.000 2.184 8 Y HA 0.064 4.613 4.550 -0.002 0.000 0.290 8 Y C 2.590 178.515 175.900 0.042 0.000 1.129 8 Y CA 1.189 59.306 58.100 0.028 0.000 1.144 8 Y CB -0.206 38.278 38.460 0.040 0.000 0.995 8 Y HN 0.095 nan 8.280 nan 0.000 0.513 9 L N 0.185 121.512 121.223 0.173 0.000 2.042 9 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 9 L C 2.210 179.089 176.870 0.016 0.000 1.076 9 L CA 1.833 56.746 54.840 0.121 0.000 0.749 9 L CB -0.732 41.476 42.059 0.249 0.000 0.893 9 L HN 0.274 nan 8.230 nan 0.000 0.432 10 D N 0.340 120.746 120.400 0.009 0.000 2.117 10 D HA -0.236 4.402 4.640 -0.003 0.000 0.197 10 D C 2.230 178.486 176.300 -0.073 0.000 0.987 10 D CA 1.180 55.168 54.000 -0.020 0.000 0.829 10 D CB 0.072 40.869 40.800 -0.005 0.000 0.961 10 D HN 0.010 nan 8.370 nan 0.000 0.460 11 R N 0.671 121.099 120.500 -0.120 0.000 2.127 11 R HA -0.055 4.283 4.340 -0.003 0.000 0.238 11 R C 2.142 178.312 176.300 -0.216 0.000 1.134 11 R CA 1.590 57.595 56.100 -0.159 0.000 0.975 11 R CB -0.711 29.485 30.300 -0.173 0.000 0.865 11 R HN 0.507 nan 8.270 nan 0.000 0.447 12 I N -2.319 118.066 120.570 -0.308 0.000 3.812 12 I HA 0.176 4.344 4.170 -0.003 0.000 0.320 12 I C -0.630 175.436 176.117 -0.084 0.000 1.276 12 I CA -0.102 61.050 61.300 -0.247 0.000 1.164 12 I CB -0.301 37.477 38.000 -0.370 0.000 1.009 12 I HN 0.074 nan 8.210 nan 0.000 0.431 13 N N 2.040 120.702 118.700 -0.062 0.000 2.699 13 N HA -0.302 4.436 4.740 -0.003 0.000 0.256 13 N C -0.618 174.915 175.510 0.039 0.000 0.993 13 N CA 0.879 53.919 53.050 -0.017 0.000 0.759 13 N CB -1.410 37.058 38.487 -0.031 0.000 0.906 13 N HN 0.673 nan 8.380 nan 0.000 0.541 14 Y N 0.280 120.546 120.300 -0.056 0.000 2.313 14 Y HA 0.296 4.845 4.550 -0.002 0.000 0.332 14 Y C 1.369 177.267 175.900 -0.003 0.000 1.071 14 Y CA -0.375 57.714 58.100 -0.019 0.000 1.169 14 Y CB 0.786 39.247 38.460 0.003 0.000 1.192 14 Y HN 0.035 nan 8.280 nan 0.000 0.487 15 R N 2.907 122.956 120.500 -0.750 0.000 2.517 15 R HA 0.310 4.648 4.340 -0.003 0.000 0.265 15 R C -0.513 175.560 176.300 -0.378 0.000 0.921 15 R CA 0.343 56.183 56.100 -0.433 0.000 1.054 15 R CB 0.969 31.136 30.300 -0.223 0.000 1.340 15 R HN 0.966 nan 8.270 nan 0.000 0.551 16 G N 1.346 109.858 108.800 -0.480 0.000 3.444 16 G HA2 0.010 3.968 3.960 -0.003 0.000 0.685 16 G HA3 0.010 3.968 3.960 -0.003 0.000 0.685 16 G C -0.489 174.295 174.900 -0.194 0.000 1.145 16 G CA -0.417 44.140 45.100 -0.904 0.000 0.973 16 G HN 0.300 nan 8.290 nan 0.000 0.525 17 A N 2.086 124.921 122.820 0.024 0.000 2.386 17 A HA 0.796 5.115 4.320 -0.003 0.000 0.246 17 A C 1.337 179.071 177.584 0.249 0.000 1.089 17 A CA 1.079 53.187 52.037 0.118 0.000 0.790 17 A CB 0.845 19.892 19.000 0.079 0.000 1.042 17 A HN 1.600 nan 8.150 nan 0.000 0.497 18 T N 0.241 114.889 114.554 0.157 0.000 3.043 18 T HA 0.118 4.466 4.350 -0.003 0.000 0.272 18 T C -0.183 174.562 174.700 0.075 0.000 0.990 18 T CA -0.218 61.974 62.100 0.154 0.000 0.897 18 T CB -0.353 68.603 68.868 0.148 0.000 1.111 18 T HN 0.742 nan 8.240 nan 0.000 0.529 19 D N 3.897 124.318 120.400 0.035 0.000 2.399 19 D HA 0.111 4.750 4.640 -0.003 0.000 0.241 19 D C -2.312 173.911 176.300 -0.128 0.000 1.133 19 D CA -1.308 52.670 54.000 -0.036 0.000 0.890 19 D CB 0.883 41.663 40.800 -0.033 0.000 1.201 19 D HN 0.157 nan 8.370 nan 0.000 0.432 20 P HA 0.008 nan 4.420 nan 0.000 0.249 20 P C -0.180 176.783 177.300 -0.562 0.000 1.737 20 P CA -0.023 62.601 63.100 -0.793 0.000 1.128 20 P CB -0.368 30.829 31.700 -0.838 0.000 1.942 21 T N -1.131 113.181 114.554 -0.402 0.000 2.910 21 T HA 0.306 4.654 4.350 -0.003 0.000 0.287 21 T C 0.877 175.158 174.700 -0.699 0.000 1.050 21 T CA -0.854 60.989 62.100 -0.429 0.000 1.011 21 T CB 1.146 69.921 68.868 -0.157 0.000 1.195 21 T HN -0.014 nan 8.240 nan 0.000 0.540 22 L N 0.472 121.300 121.223 -0.658 0.000 2.093 22 L HA 0.132 4.470 4.340 -0.003 0.000 0.208 22 L C 1.982 178.699 176.870 -0.255 0.000 1.085 22 L CA 1.938 56.465 54.840 -0.522 0.000 0.755 22 L CB -1.103 40.861 42.059 -0.157 0.000 0.904 22 L HN 0.851 nan 8.230 nan 0.000 0.435 23 D N -1.171 119.148 120.400 -0.135 0.000 2.097 23 D HA -0.171 4.467 4.640 -0.003 0.000 0.195 23 D C 2.231 178.509 176.300 -0.038 0.000 0.989 23 D CA 1.472 55.438 54.000 -0.057 0.000 0.827 23 D CB 0.044 40.837 40.800 -0.012 0.000 0.966 23 D HN 0.204 nan 8.370 nan 0.000 0.456 24 V N 0.426 120.316 119.914 -0.040 0.000 2.427 24 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 24 V C 2.348 178.384 176.094 -0.096 0.000 1.051 24 V CA 0.991 63.297 62.300 0.012 0.000 1.048 24 V CB -0.382 31.476 31.823 0.058 0.000 0.666 24 V HN 0.231 nan 8.190 nan 0.000 0.456 25 L N 0.318 121.439 121.223 -0.170 0.000 2.017 25 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 25 L C 2.590 179.334 176.870 -0.210 0.000 1.073 25 L CA 1.934 56.596 54.840 -0.296 0.000 0.745 25 L CB -0.695 41.102 42.059 -0.437 0.000 0.894 25 L HN 0.191 nan 8.230 nan 0.000 0.432 26 R N -0.389 120.020 120.500 -0.151 0.000 2.083 26 R HA -0.179 4.159 4.340 -0.003 0.000 0.237 26 R C 1.935 178.216 176.300 -0.030 0.000 1.137 26 R CA 1.739 57.794 56.100 -0.075 0.000 0.951 26 R CB -0.649 29.628 30.300 -0.039 0.000 0.851 26 R HN 0.433 nan 8.270 nan 0.000 0.434 27 D N 0.594 120.998 120.400 0.007 0.000 2.144 27 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 27 D C 1.989 178.299 176.300 0.015 0.000 0.984 27 D CA 1.017 55.078 54.000 0.102 0.000 0.834 27 D CB -0.171 40.810 40.800 0.301 0.000 0.955 27 D HN 0.191 nan 8.370 nan 0.000 0.465 28 L N 0.249 121.357 121.223 -0.191 0.000 2.017 28 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 28 L C 2.550 179.394 176.870 -0.043 0.000 1.073 28 L CA 0.653 55.352 54.840 -0.235 0.000 0.745 28 L CB -0.466 41.418 42.059 -0.292 0.000 0.894 28 L HN -0.057 nan 8.230 nan 0.000 0.432 29 V N -0.634 119.239 119.914 -0.068 0.000 2.332 29 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 29 V C 2.570 178.687 176.094 0.039 0.000 1.055 29 V CA 2.091 64.372 62.300 -0.031 0.000 1.038 29 V CB -0.484 31.290 31.823 -0.083 0.000 0.651 29 V HN 0.404 nan 8.190 nan 0.000 0.450 30 S N 0.430 116.152 115.700 0.038 0.000 2.355 30 S HA -0.146 4.322 4.470 -0.003 0.000 0.222 30 S C 2.256 176.906 174.600 0.083 0.000 1.031 30 S CA 1.357 59.593 58.200 0.061 0.000 0.993 30 S CB -0.570 62.666 63.200 0.060 0.000 0.859 30 S HN 0.649 nan 8.310 nan 0.000 0.453 31 A N 1.366 124.244 122.820 0.096 0.000 1.883 31 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 31 A C 1.908 179.538 177.584 0.077 0.000 1.186 31 A CA 2.139 54.232 52.037 0.093 0.000 0.624 31 A CB -1.103 17.984 19.000 0.144 0.000 0.822 31 A HN 0.680 nan 8.150 nan 0.000 0.444 32 H N 0.105 119.183 119.070 0.013 0.000 2.293 32 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 32 H C 2.437 177.803 175.328 0.063 0.000 1.082 32 H CA 2.861 58.934 56.048 0.042 0.000 1.308 32 H CB -0.114 29.717 29.762 0.115 0.000 1.375 32 H HN 0.551 nan 8.280 nan 0.000 0.495 33 T N -2.754 111.963 114.554 0.271 0.000 2.881 33 T HA -0.065 4.283 4.350 -0.003 0.000 0.270 33 T C 2.215 176.980 174.700 0.109 0.000 1.068 33 T CA 0.930 63.139 62.100 0.181 0.000 1.131 33 T CB -0.736 68.200 68.868 0.113 0.000 0.871 33 T HN 0.449 nan 8.240 nan 0.000 0.479 34 G N 0.250 109.095 108.800 0.075 0.000 2.572 34 G HA2 0.369 4.328 3.960 -0.003 0.000 0.216 34 G HA3 0.369 4.328 3.960 -0.003 0.000 0.216 34 G C 1.477 176.375 174.900 -0.003 0.000 1.133 34 G CA 0.513 45.633 45.100 0.033 0.000 0.791 34 G HN 0.738 nan 8.290 nan 0.000 0.538 35 A N -0.310 122.503 122.820 -0.012 0.000 2.026 35 A HA 0.533 4.851 4.320 -0.003 0.000 0.198 35 A C 0.710 178.266 177.584 -0.047 0.000 1.390 35 A CA 0.019 52.022 52.037 -0.057 0.000 0.915 35 A CB 0.478 19.415 19.000 -0.106 0.000 0.974 35 A HN 0.191 nan 8.150 nan 0.000 0.477 36 I N 1.387 121.941 120.570 -0.027 0.000 2.359 36 I HA 0.477 4.645 4.170 -0.003 0.000 0.284 36 I C 0.457 176.726 176.117 0.253 0.000 1.018 36 I CA -0.729 60.598 61.300 0.045 0.000 1.173 36 I CB 1.457 39.409 38.000 -0.080 0.000 1.326 36 I HN 0.243 nan 8.210 nan 0.000 0.462 37 A N 6.214 129.171 122.820 0.228 0.000 2.507 37 A HA 0.170 4.488 4.320 -0.003 0.000 0.235 37 A C -0.540 177.322 177.584 0.463 0.000 1.070 37 A CA 0.126 52.359 52.037 0.327 0.000 0.768 37 A CB 0.170 19.368 19.000 0.329 0.000 1.011 37 A HN 0.646 nan 8.150 nan 0.000 0.502 38 F N 1.050 121.160 119.950 0.266 0.000 2.412 38 F HA 0.505 5.030 4.527 -0.005 0.000 0.348 38 F C 0.443 176.339 175.800 0.160 0.000 1.102 38 F CA 0.419 58.571 58.000 0.253 0.000 1.196 38 F CB 0.741 39.802 39.000 0.103 0.000 1.144 38 F HN 0.784 nan 8.300 nan 0.000 0.541 39 E N 2.831 122.895 120.200 -0.227 0.000 2.388 39 E HA 0.202 4.550 4.350 -0.003 0.000 0.281 39 E C -1.666 174.765 176.600 -0.282 0.000 1.046 39 E CA -1.015 55.323 56.400 -0.104 0.000 0.825 39 E CB 0.772 30.445 29.700 -0.045 0.000 1.243 39 E HN 0.448 nan 8.360 nan 0.000 0.438 40 N N 2.585 121.225 118.700 -0.099 0.000 2.480 40 N HA 0.135 4.873 4.740 -0.003 0.000 0.281 40 N C 0.198 175.668 175.510 -0.067 0.000 1.381 40 N CA -0.338 52.650 53.050 -0.103 0.000 0.903 40 N CB -0.029 38.580 38.487 0.203 0.000 1.274 40 N HN 0.630 nan 8.380 nan 0.000 0.505 41 L N -0.563 120.608 121.223 -0.087 0.000 2.131 41 L HA -0.136 4.203 4.340 -0.003 0.000 0.210 41 L C 1.451 178.274 176.870 -0.078 0.000 1.092 41 L CA 1.222 56.026 54.840 -0.061 0.000 0.759 41 L CB -0.326 41.701 42.059 -0.054 0.000 0.903 41 L HN 0.081 nan 8.230 nan 0.000 0.435 42 D N 0.137 120.458 120.400 -0.132 0.000 2.077 42 D HA -0.115 4.524 4.640 -0.003 0.000 0.193 42 D C -0.370 175.861 176.300 -0.115 0.000 0.989 42 D CA 1.360 55.280 54.000 -0.133 0.000 0.831 42 D CB -1.477 39.214 40.800 -0.183 0.000 0.979 42 D HN 0.168 nan 8.370 nan 0.000 0.449 43 P HA -0.117 nan 4.420 nan 0.000 0.216 43 P C 1.696 178.977 177.300 -0.032 0.000 1.150 43 P CA 0.736 63.790 63.100 -0.076 0.000 0.843 43 P CB -0.024 31.669 31.700 -0.012 0.000 0.787 44 L N -1.718 119.500 121.223 -0.008 0.000 2.083 44 L HA -0.047 4.291 4.340 -0.003 0.000 0.209 44 L C 1.815 178.678 176.870 -0.013 0.000 1.083 44 L CA 1.983 56.827 54.840 0.006 0.000 0.752 44 L CB -0.908 41.164 42.059 0.022 0.000 0.899 44 L HN -0.101 nan 8.230 nan 0.000 0.433 45 M N -0.562 119.021 119.600 -0.027 0.000 2.494 45 M HA 0.311 4.789 4.480 -0.003 0.000 0.232 45 M C 1.359 177.638 176.300 -0.036 0.000 1.137 45 M CA 0.756 56.039 55.300 -0.027 0.000 1.012 45 M CB -1.026 31.557 32.600 -0.028 0.000 1.567 45 M HN 0.443 nan 8.290 nan 0.000 0.486 46 G N 0.902 109.672 108.800 -0.050 0.000 2.132 46 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.228 46 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.228 46 G C -0.120 174.743 174.900 -0.062 0.000 1.000 46 G CA -0.091 44.973 45.100 -0.060 0.000 0.693 46 G HN 0.334 nan 8.290 nan 0.000 0.515 47 V N 1.702 121.575 119.914 -0.068 0.000 2.328 47 V HA 0.453 4.571 4.120 -0.003 0.000 0.278 47 V C -1.646 174.396 176.094 -0.087 0.000 1.021 47 V CA -1.686 60.578 62.300 -0.060 0.000 0.838 47 V CB 1.749 33.540 31.823 -0.054 0.000 0.999 47 V HN 0.123 nan 8.190 nan 0.000 0.447 48 P HA 0.158 nan 4.420 nan 0.000 0.272 48 P C -0.535 176.748 177.300 -0.029 0.000 1.230 48 P CA -0.166 62.881 63.100 -0.088 0.000 0.788 48 P CB 0.662 32.346 31.700 -0.027 0.000 0.949 49 V N 2.183 122.080 119.914 -0.028 0.000 2.270 49 V HA 0.134 4.252 4.120 -0.003 0.000 0.263 49 V C 0.642 176.812 176.094 0.127 0.000 1.066 49 V CA 0.591 62.892 62.300 0.000 0.000 0.857 49 V CB 0.291 32.060 31.823 -0.089 0.000 1.099 49 V HN 0.572 nan 8.190 nan 0.000 0.476 50 D N 2.156 122.642 120.400 0.144 0.000 2.500 50 D HA 0.076 4.714 4.640 -0.003 0.000 0.218 50 D C 0.157 176.512 176.300 0.092 0.000 1.140 50 D CA 0.113 54.225 54.000 0.187 0.000 0.830 50 D CB 0.568 41.525 40.800 0.261 0.000 1.055 50 D HN 0.496 nan 8.370 nan 0.000 0.512 51 D N 0.664 121.107 120.400 0.071 0.000 2.462 51 D HA 0.168 4.807 4.640 -0.003 0.000 0.245 51 D C 0.250 176.593 176.300 0.071 0.000 1.122 51 D CA -0.370 53.662 54.000 0.053 0.000 0.864 51 D CB 0.994 41.813 40.800 0.033 0.000 1.098 51 D HN 0.090 nan 8.370 nan 0.000 0.541 52 L N 2.389 123.668 121.223 0.093 0.000 2.741 52 L HA 0.137 4.475 4.340 -0.003 0.000 0.237 52 L C 1.090 178.087 176.870 0.212 0.000 1.178 52 L CA -0.315 54.617 54.840 0.154 0.000 0.973 52 L CB -0.199 41.955 42.059 0.158 0.000 1.255 52 L HN 0.265 nan 8.230 nan 0.000 0.498 53 S N -0.272 115.487 115.700 0.099 0.000 2.584 53 S HA 0.296 4.764 4.470 -0.003 0.000 0.270 53 S C 1.544 176.056 174.600 -0.145 0.000 1.346 53 S CA -0.025 58.168 58.200 -0.011 0.000 1.018 53 S CB 1.820 64.983 63.200 -0.061 0.000 0.899 53 S HN 0.212 nan 8.310 nan 0.000 0.542 54 A N 1.812 124.234 122.820 -0.664 0.000 1.892 54 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 54 A C 1.994 179.430 177.584 -0.246 0.000 1.188 54 A CA 2.108 53.716 52.037 -0.714 0.000 0.631 54 A CB -1.327 17.076 19.000 -0.995 0.000 0.822 54 A HN 0.947 nan 8.150 nan 0.000 0.447 55 E N 0.440 120.527 120.200 -0.189 0.000 2.058 55 E HA -0.055 4.293 4.350 -0.003 0.000 0.194 55 E C 2.136 178.707 176.600 -0.049 0.000 0.997 55 E CA 1.514 57.858 56.400 -0.093 0.000 0.801 55 E CB -0.674 28.981 29.700 -0.076 0.000 0.746 55 E HN 0.587 nan 8.360 nan 0.000 0.450 56 A N 0.627 123.424 122.820 -0.038 0.000 1.969 56 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 56 A C 2.198 179.784 177.584 0.003 0.000 1.169 56 A CA 0.963 52.992 52.037 -0.012 0.000 0.635 56 A CB -0.520 18.480 19.000 -0.001 0.000 0.810 56 A HN 0.187 nan 8.150 nan 0.000 0.445 57 L N -1.086 120.151 121.223 0.023 0.000 2.131 57 L HA -0.072 4.266 4.340 -0.003 0.000 0.206 57 L C 3.073 179.967 176.870 0.040 0.000 1.087 57 L CA 0.836 55.705 54.840 0.048 0.000 0.767 57 L CB -0.579 41.553 42.059 0.121 0.000 0.917 57 L HN 0.409 nan 8.230 nan 0.000 0.441 58 A N 0.494 123.335 122.820 0.035 0.000 1.877 58 A HA -0.312 4.006 4.320 -0.003 0.000 0.216 58 A C 1.934 179.533 177.584 0.024 0.000 1.186 58 A CA 2.209 54.273 52.037 0.045 0.000 0.620 58 A CB -0.771 18.248 19.000 0.032 0.000 0.822 58 A HN 0.476 nan 8.150 nan 0.000 0.443 59 D N -0.637 119.765 120.400 0.004 0.000 2.116 59 D HA -0.239 4.399 4.640 -0.003 0.000 0.193 59 D C 1.979 178.274 176.300 -0.008 0.000 0.998 59 D CA 2.086 56.084 54.000 -0.004 0.000 0.836 59 D CB -0.078 40.716 40.800 -0.010 0.000 0.951 59 D HN 0.522 nan 8.370 nan 0.000 0.449 60 K N -0.747 119.645 120.400 -0.013 0.000 2.005 60 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 60 K C 2.073 178.652 176.600 -0.035 0.000 1.044 60 K CA 0.697 56.966 56.287 -0.030 0.000 0.942 60 K CB -0.130 32.344 32.500 -0.044 0.000 0.727 60 K HN 0.127 nan 8.250 nan 0.000 0.439 61 L N 0.682 121.886 121.223 -0.032 0.000 2.240 61 L HA -0.055 4.283 4.340 -0.003 0.000 0.211 61 L C 1.934 178.791 176.870 -0.022 0.000 1.106 61 L CA 0.736 55.548 54.840 -0.047 0.000 0.793 61 L CB 0.089 42.110 42.059 -0.064 0.000 0.927 61 L HN 0.038 nan 8.230 nan 0.000 0.446 62 V N -1.485 118.437 119.914 0.014 0.000 2.502 62 V HA -0.027 4.091 4.120 -0.003 0.000 0.234 62 V C 1.847 177.941 176.094 -0.001 0.000 1.072 62 V CA 0.894 63.204 62.300 0.016 0.000 1.094 62 V CB -0.418 31.452 31.823 0.079 0.000 0.761 62 V HN 0.192 nan 8.190 nan 0.000 0.489 63 D N 0.599 121.002 120.400 0.005 0.000 2.117 63 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 63 D C 2.208 178.502 176.300 -0.011 0.000 0.987 63 D CA 1.258 55.257 54.000 -0.002 0.000 0.829 63 D CB -0.192 40.608 40.800 0.000 0.000 0.961 63 D HN 0.308 nan 8.370 nan 0.000 0.460 64 R N -0.117 120.374 120.500 -0.015 0.000 2.317 64 R HA 0.258 4.597 4.340 -0.003 0.000 0.208 64 R C 0.169 176.455 176.300 -0.023 0.000 0.914 64 R CA -0.158 55.930 56.100 -0.019 0.000 1.060 64 R CB 0.315 30.602 30.300 -0.022 0.000 1.015 64 R HN 0.009 nan 8.270 nan 0.000 0.498 65 R N 0.956 121.440 120.500 -0.027 0.000 3.525 65 R HA -0.169 4.169 4.340 -0.003 0.000 0.276 65 R C -0.532 175.752 176.300 -0.027 0.000 1.116 65 R CA 0.574 56.656 56.100 -0.030 0.000 0.745 65 R CB -1.099 29.186 30.300 -0.026 0.000 1.185 65 R HN 0.119 nan 8.270 nan 0.000 0.454 66 R N -0.271 120.208 120.500 -0.036 0.000 2.596 66 R HA 0.469 4.808 4.340 -0.003 0.000 0.267 66 R C 1.095 177.364 176.300 -0.050 0.000 1.026 66 R CA 0.241 56.316 56.100 -0.042 0.000 1.087 66 R CB 0.938 31.203 30.300 -0.058 0.000 1.132 66 R HN 0.215 nan 8.270 nan 0.000 0.531 67 G N -1.117 107.658 108.800 -0.042 0.000 2.543 67 G HA2 0.602 4.560 3.960 -0.003 0.000 0.267 67 G HA3 0.602 4.560 3.960 -0.003 0.000 0.267 67 G C -0.450 174.354 174.900 -0.161 0.000 1.406 67 G CA -0.025 45.050 45.100 -0.041 0.000 1.048 67 G HN 0.638 nan 8.290 nan 0.000 0.548 68 G N -2.335 106.346 108.800 -0.198 0.000 2.488 68 G HA2 0.557 4.516 3.960 -0.003 0.000 0.301 68 G HA3 0.557 4.516 3.960 -0.003 0.000 0.301 68 G C -1.003 173.708 174.900 -0.315 0.000 1.339 68 G CA -0.246 44.668 45.100 -0.309 0.000 0.803 68 G HN 0.981 nan 8.290 nan 0.000 0.482 69 Y N -2.086 117.947 120.300 -0.444 0.000 2.780 69 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 69 Y C 2.318 178.190 175.900 -0.048 0.000 1.216 69 Y CA -0.233 57.479 58.100 -0.647 0.000 1.245 69 Y CB 0.397 38.318 38.460 -0.897 0.000 1.492 69 Y HN 0.872 nan 8.280 nan 0.000 0.660 70 C N -0.712 118.650 119.300 0.103 0.000 2.413 70 C HA -0.209 4.249 4.460 -0.003 0.000 0.276 70 C C 2.207 177.173 174.990 -0.040 0.000 1.236 70 C CA 1.027 60.081 59.018 0.060 0.000 1.735 70 C CB -2.132 25.602 27.740 -0.009 0.000 2.031 70 C HN 0.859 nan 8.230 nan 0.000 0.474 71 Y N 1.987 122.310 120.300 0.039 0.000 2.274 71 Y HA -0.053 4.493 4.550 -0.007 0.000 0.290 71 Y C 2.700 178.674 175.900 0.124 0.000 1.145 71 Y CA 2.071 60.218 58.100 0.077 0.000 1.203 71 Y CB -0.503 38.030 38.460 0.122 0.000 0.984 71 Y HN 0.486 nan 8.280 nan 0.000 0.533 72 E N -1.229 119.160 120.200 0.314 0.000 2.051 72 E HA -0.154 4.194 4.350 -0.003 0.000 0.189 72 E C 1.921 178.569 176.600 0.079 0.000 0.979 72 E CA 0.808 57.293 56.400 0.141 0.000 0.803 72 E CB -0.153 29.555 29.700 0.014 0.000 0.761 72 E HN 0.549 nan 8.360 nan 0.000 0.451 73 H N 0.637 119.798 119.070 0.152 0.000 2.299 73 H HA -0.001 4.553 4.556 -0.004 0.000 0.302 73 H C 1.894 177.244 175.328 0.036 0.000 1.078 73 H CA 1.193 57.342 56.048 0.168 0.000 1.323 73 H CB 0.076 29.954 29.762 0.194 0.000 1.381 73 H HN 0.095 nan 8.280 nan 0.000 0.498 74 N N 0.265 119.018 118.700 0.088 0.000 2.354 74 N HA -0.074 4.664 4.740 -0.003 0.000 0.179 74 N C 2.119 177.558 175.510 -0.119 0.000 1.021 74 N CA 0.753 53.757 53.050 -0.076 0.000 0.887 74 N CB -0.519 37.870 38.487 -0.163 0.000 0.974 74 N HN 0.349 nan 8.380 nan 0.000 0.437 75 G N 2.132 110.900 108.800 -0.053 0.000 2.628 75 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.217 75 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.217 75 G C 1.536 176.377 174.900 -0.097 0.000 1.240 75 G CA 0.958 46.000 45.100 -0.097 0.000 0.792 75 G HN 0.281 nan 8.290 nan 0.000 0.593 76 L N 0.638 121.918 121.223 0.095 0.000 1.989 76 L HA 0.050 4.388 4.340 -0.003 0.000 0.211 76 L C 2.643 179.519 176.870 0.010 0.000 1.071 76 L CA 1.711 56.647 54.840 0.159 0.000 0.749 76 L CB -0.511 41.669 42.059 0.201 0.000 0.890 76 L HN 0.324 nan 8.230 nan 0.000 0.431 77 I N -0.917 119.638 120.570 -0.026 0.000 2.394 77 I HA -0.177 3.991 4.170 -0.003 0.000 0.251 77 I C 2.233 178.230 176.117 -0.200 0.000 1.136 77 I CA 1.212 62.425 61.300 -0.145 0.000 1.425 77 I CB -0.552 37.315 38.000 -0.222 0.000 1.079 77 I HN 0.417 nan 8.210 nan 0.000 0.425 78 G N 0.010 108.675 108.800 -0.225 0.000 2.440 78 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.218 78 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.218 78 G C 1.412 176.179 174.900 -0.222 0.000 1.154 78 G CA 1.011 45.949 45.100 -0.270 0.000 0.767 78 G HN 0.453 nan 8.290 nan 0.000 0.552 79 Y N 0.090 120.339 120.300 -0.086 0.000 2.263 79 Y HA -0.062 4.487 4.550 -0.001 0.000 0.292 79 Y C 3.034 178.867 175.900 -0.111 0.000 1.130 79 Y CA 0.452 58.506 58.100 -0.076 0.000 1.179 79 Y CB -0.171 38.248 38.460 -0.068 0.000 0.998 79 Y HN 0.044 nan 8.280 nan 0.000 0.532 80 V N 0.426 120.308 119.914 -0.053 0.000 2.261 80 V HA -0.323 3.795 4.120 -0.003 0.000 0.246 80 V C 2.205 178.256 176.094 -0.073 0.000 1.047 80 V CA 1.799 63.991 62.300 -0.180 0.000 1.015 80 V CB -0.768 30.736 31.823 -0.533 0.000 0.642 80 V HN 0.400 nan 8.190 nan 0.000 0.446 81 L N -0.008 121.158 121.223 -0.095 0.000 2.046 81 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 81 L C 2.769 179.743 176.870 0.173 0.000 1.077 81 L CA 1.490 56.316 54.840 -0.025 0.000 0.747 81 L CB -0.857 41.048 42.059 -0.257 0.000 0.896 81 L HN 0.366 nan 8.230 nan 0.000 0.432 82 A N 0.116 122.992 122.820 0.093 0.000 1.883 82 A HA -0.288 4.031 4.320 -0.003 0.000 0.217 82 A C 2.187 179.834 177.584 0.105 0.000 1.186 82 A CA 2.087 54.191 52.037 0.113 0.000 0.624 82 A CB -0.544 18.511 19.000 0.092 0.000 0.822 82 A HN 0.396 nan 8.150 nan 0.000 0.444 83 E N 0.167 120.419 120.200 0.086 0.000 2.153 83 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 83 E C 1.696 178.336 176.600 0.067 0.000 0.988 83 E CA 1.110 57.548 56.400 0.063 0.000 0.811 83 E CB -0.396 29.329 29.700 0.041 0.000 0.746 83 E HN 0.628 nan 8.360 nan 0.000 0.466 84 L N -1.540 119.746 121.223 0.104 0.000 2.395 84 L HA 0.136 4.474 4.340 -0.003 0.000 0.218 84 L C 1.472 178.353 176.870 0.019 0.000 1.130 84 L CA 0.661 55.563 54.840 0.102 0.000 0.826 84 L CB -0.111 42.076 42.059 0.214 0.000 0.941 84 L HN 0.456 nan 8.230 nan 0.000 0.451 85 G N -1.807 107.015 108.800 0.037 0.000 2.159 85 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.170 85 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.170 85 G C -0.144 174.705 174.900 -0.085 0.000 1.007 85 G CA -0.706 44.370 45.100 -0.039 0.000 0.672 85 G HN 0.155 nan 8.290 nan 0.000 0.507 86 Y N 0.566 120.898 120.300 0.054 0.000 2.301 86 Y HA 0.628 5.175 4.550 -0.004 0.000 0.328 86 Y C 1.388 177.329 175.900 0.068 0.000 1.242 86 Y CA -0.261 57.895 58.100 0.094 0.000 1.323 86 Y CB 0.661 39.161 38.460 0.068 0.000 1.266 86 Y HN 0.070 nan 8.280 nan 0.000 0.527 87 R N 1.287 121.927 120.500 0.233 0.000 2.312 87 R HA 0.574 4.913 4.340 -0.003 0.000 0.311 87 R C -1.464 174.914 176.300 0.130 0.000 1.004 87 R CA -0.639 55.544 56.100 0.138 0.000 0.902 87 R CB 1.111 31.464 30.300 0.087 0.000 1.073 87 R HN 0.363 nan 8.270 nan 0.000 0.457 88 V N 4.383 124.342 119.914 0.075 0.000 2.487 88 V HA 0.430 4.549 4.120 -0.003 0.000 0.298 88 V C -0.169 175.927 176.094 0.003 0.000 1.028 88 V CA -0.832 61.484 62.300 0.027 0.000 0.860 88 V CB 1.851 33.662 31.823 -0.021 0.000 0.991 88 V HN 0.702 nan 8.190 nan 0.000 0.427 89 R N 4.074 124.573 120.500 -0.002 0.000 2.387 89 R HA 0.599 4.937 4.340 -0.003 0.000 0.314 89 R C -0.624 175.653 176.300 -0.037 0.000 0.958 89 R CA -0.813 55.282 56.100 -0.009 0.000 0.846 89 R CB 2.322 32.631 30.300 0.014 0.000 1.147 89 R HN 0.605 nan 8.270 nan 0.000 0.447 90 R N 3.275 123.746 120.500 -0.048 0.000 2.254 90 R HA 0.398 4.737 4.340 -0.003 0.000 0.318 90 R C -0.272 176.000 176.300 -0.047 0.000 1.031 90 R CA -0.293 55.761 56.100 -0.075 0.000 0.905 90 R CB 0.772 31.027 30.300 -0.075 0.000 1.050 90 R HN 0.331 nan 8.270 nan 0.000 0.456 91 L N 1.352 122.527 121.223 -0.080 0.000 2.301 91 L HA 0.786 5.125 4.340 -0.003 0.000 0.264 91 L C -0.207 176.615 176.870 -0.080 0.000 1.016 91 L CA -1.155 53.668 54.840 -0.029 0.000 0.821 91 L CB 1.996 44.071 42.059 0.026 0.000 1.346 91 L HN 0.618 nan 8.230 nan 0.000 0.429 92 A N 0.132 122.951 122.820 -0.002 0.000 2.380 92 A HA 0.955 5.273 4.320 -0.003 0.000 0.315 92 A C -0.375 177.245 177.584 0.060 0.000 1.101 92 A CA -0.248 51.782 52.037 -0.012 0.000 0.771 92 A CB 1.774 20.803 19.000 0.050 0.000 1.287 92 A HN 0.789 nan 8.150 nan 0.000 0.436 93 G N 0.146 108.967 108.800 0.035 0.000 2.695 93 G HA2 0.631 4.589 3.960 -0.003 0.000 0.290 93 G HA3 0.631 4.589 3.960 -0.003 0.000 0.290 93 G C -1.363 173.636 174.900 0.166 0.000 1.410 93 G CA -0.861 44.331 45.100 0.153 0.000 0.844 93 G HN 0.739 nan 8.290 nan 0.000 0.478 94 R N 0.021 120.653 120.500 0.219 0.000 2.437 94 R HA 0.519 4.857 4.340 -0.003 0.000 0.310 94 R C -0.848 175.614 176.300 0.270 0.000 0.955 94 R CA -0.734 55.491 56.100 0.207 0.000 0.851 94 R CB 2.534 32.931 30.300 0.161 0.000 1.161 94 R HN 0.279 nan 8.270 nan 0.000 0.446 95 V N 3.901 123.984 119.914 0.282 0.000 2.470 95 V HA 0.032 4.151 4.120 -0.003 0.000 0.276 95 V C 1.092 177.382 176.094 0.328 0.000 1.040 95 V CA -0.056 62.463 62.300 0.365 0.000 1.008 95 V CB 1.274 33.348 31.823 0.419 0.000 0.990 95 V HN 0.754 nan 8.190 nan 0.000 0.477 96 V N 1.786 121.906 119.914 0.343 0.000 3.276 96 V HA 0.274 4.392 4.120 -0.003 0.000 0.319 96 V C 0.528 176.809 176.094 0.312 0.000 1.427 96 V CA -0.708 61.751 62.300 0.264 0.000 1.102 96 V CB -0.337 31.598 31.823 0.186 0.000 1.020 96 V HN 0.897 nan 8.190 nan 0.000 0.456 97 W N 2.756 124.177 121.300 0.202 0.000 2.549 97 W HA 0.158 4.815 4.660 -0.006 0.000 0.343 97 W C 0.765 177.331 176.519 0.080 0.000 1.278 97 W CA 0.865 58.308 57.345 0.163 0.000 1.277 97 W CB 0.245 29.825 29.460 0.201 0.000 1.249 97 W HN 0.476 nan 8.180 nan 0.000 0.572 98 L N 2.814 123.703 121.223 -0.557 0.000 5.188 98 L HA -0.309 4.030 4.340 -0.003 0.000 0.431 98 L C 0.960 177.688 176.870 -0.238 0.000 1.017 98 L CA 1.047 55.543 54.840 -0.573 0.000 1.195 98 L CB -2.190 39.415 42.059 -0.756 0.000 1.860 98 L HN 0.581 nan 8.230 nan 0.000 0.691 99 A N 1.189 123.951 122.820 -0.096 0.000 2.401 99 A HA 0.601 4.919 4.320 -0.003 0.000 0.259 99 A C -1.344 176.224 177.584 -0.027 0.000 1.103 99 A CA -0.753 51.266 52.037 -0.030 0.000 0.789 99 A CB -0.010 19.013 19.000 0.039 0.000 1.035 99 A HN 0.164 nan 8.150 nan 0.000 0.491 100 P HA 0.222 nan 4.420 nan 0.000 0.273 100 P C -2.137 175.162 177.300 -0.001 0.000 1.250 100 P CA -1.202 61.886 63.100 -0.019 0.000 0.793 100 P CB -0.159 31.529 31.700 -0.020 0.000 1.011 101 P HA -0.130 nan 4.420 nan 0.000 0.218 101 P C 0.751 178.056 177.300 0.008 0.000 1.149 101 P CA 1.415 64.518 63.100 0.005 0.000 0.817 101 P CB -0.190 31.509 31.700 -0.001 0.000 0.785 102 D N -1.005 119.398 120.400 0.005 0.000 2.328 102 D HA 0.106 4.745 4.640 -0.003 0.000 0.226 102 D C 0.601 176.908 176.300 0.013 0.000 1.066 102 D CA -0.198 53.806 54.000 0.007 0.000 0.861 102 D CB -0.777 40.025 40.800 0.003 0.000 0.912 102 D HN 0.037 nan 8.370 nan 0.000 0.521 103 A N 2.079 124.910 122.820 0.018 0.000 2.507 103 A HA 0.333 4.651 4.320 -0.003 0.000 0.235 103 A C -1.668 175.935 177.584 0.032 0.000 1.070 103 A CA -0.799 51.254 52.037 0.027 0.000 0.768 103 A CB -0.444 18.578 19.000 0.036 0.000 1.011 103 A HN 0.146 nan 8.150 nan 0.000 0.502 104 P HA 0.125 nan 4.420 nan 0.000 0.269 104 P C -0.227 177.100 177.300 0.045 0.000 1.209 104 P CA -0.022 63.100 63.100 0.037 0.000 0.776 104 P CB -0.076 31.647 31.700 0.039 0.000 0.876 105 T N 4.578 119.154 114.554 0.037 0.000 2.792 105 T HA 0.157 4.506 4.350 -0.003 0.000 0.286 105 T C -1.807 172.922 174.700 0.047 0.000 0.970 105 T CA -0.245 61.879 62.100 0.040 0.000 1.187 105 T CB -0.907 67.976 68.868 0.026 0.000 0.915 105 T HN 0.394 nan 8.240 nan 0.000 0.529 106 P HA 0.461 nan 4.420 nan 0.000 0.276 106 P C -0.381 176.951 177.300 0.054 0.000 1.244 106 P CA -0.759 62.392 63.100 0.084 0.000 0.801 106 P CB 0.448 32.228 31.700 0.134 0.000 1.006 107 A N 1.586 124.422 122.820 0.028 0.000 2.492 107 A HA -0.023 4.295 4.320 -0.003 0.000 0.236 107 A C 0.328 177.940 177.584 0.046 0.000 1.078 107 A CA 0.007 52.024 52.037 -0.033 0.000 0.773 107 A CB -0.491 18.427 19.000 -0.138 0.000 1.023 107 A HN 0.580 nan 8.150 nan 0.000 0.504 108 Q N 0.678 120.495 119.800 0.028 0.000 2.815 108 Q HA 0.125 4.464 4.340 -0.003 0.000 0.235 108 Q C 0.820 176.904 176.000 0.140 0.000 1.354 108 Q CA 0.568 56.421 55.803 0.084 0.000 0.953 108 Q CB -0.115 28.662 28.738 0.065 0.000 1.613 108 Q HN 0.868 nan 8.270 nan 0.000 0.572 109 T N -2.773 111.892 114.554 0.184 0.000 3.092 109 T HA 0.071 4.420 4.350 -0.003 0.000 0.258 109 T C -0.035 174.769 174.700 0.173 0.000 1.031 109 T CA -0.205 62.055 62.100 0.267 0.000 0.925 109 T CB 0.206 69.261 68.868 0.311 0.000 1.036 109 T HN 0.364 nan 8.240 nan 0.000 0.544 110 H N 0.645 119.665 119.070 -0.083 0.000 2.731 110 H HA 0.730 5.285 4.556 -0.003 0.000 0.368 110 H C -1.097 173.984 175.328 -0.411 0.000 1.168 110 H CA -0.376 55.480 56.048 -0.320 0.000 1.181 110 H CB 2.301 31.883 29.762 -0.300 0.000 1.743 110 H HN 0.147 nan 8.280 nan 0.000 0.547 111 T N 3.322 117.255 114.554 -1.036 0.000 2.916 111 T HA 0.617 4.965 4.350 -0.003 0.000 0.298 111 T C -1.256 172.873 174.700 -0.953 0.000 1.031 111 T CA -0.052 61.579 62.100 -0.782 0.000 0.993 111 T CB 0.081 68.632 68.868 -0.528 0.000 1.045 111 T HN 0.612 nan 8.240 nan 0.000 0.454 112 V N 2.605 122.114 119.914 -0.675 0.000 3.156 112 V HA 0.826 4.944 4.120 -0.003 0.000 0.310 112 V C -1.567 174.324 176.094 -0.339 0.000 1.234 112 V CA -1.191 60.768 62.300 -0.569 0.000 1.065 112 V CB 1.780 33.181 31.823 -0.703 0.000 1.088 112 V HN 0.865 nan 8.190 nan 0.000 0.451 113 L N 1.280 122.348 121.223 -0.258 0.000 2.362 113 L HA 0.903 5.241 4.340 -0.003 0.000 0.271 113 L C 0.020 176.836 176.870 -0.090 0.000 1.002 113 L CA -0.832 53.914 54.840 -0.158 0.000 0.818 113 L CB 1.968 43.937 42.059 -0.150 0.000 1.298 113 L HN 0.992 nan 8.230 nan 0.000 0.420 114 A N 3.067 125.870 122.820 -0.028 0.000 2.260 114 A HA 0.753 5.071 4.320 -0.003 0.000 0.314 114 A C -0.648 176.970 177.584 0.058 0.000 1.257 114 A CA -0.444 51.614 52.037 0.035 0.000 0.871 114 A CB 1.027 20.063 19.000 0.061 0.000 1.166 114 A HN 0.404 nan 8.150 nan 0.000 0.522 115 V N 2.748 122.732 119.914 0.116 0.000 2.540 115 V HA 0.730 4.848 4.120 -0.003 0.000 0.302 115 V C 0.329 176.583 176.094 0.265 0.000 1.035 115 V CA -0.107 62.297 62.300 0.173 0.000 0.873 115 V CB 1.967 33.871 31.823 0.135 0.000 0.992 115 V HN 1.121 nan 8.190 nan 0.000 0.428 116 T N 1.361 116.064 114.554 0.248 0.000 2.916 116 T HA 0.939 5.287 4.350 -0.003 0.000 0.292 116 T C -0.879 173.968 174.700 0.245 0.000 1.064 116 T CA -0.669 61.498 62.100 0.113 0.000 1.011 116 T CB 2.261 71.121 68.868 -0.012 0.000 1.152 116 T HN 0.705 nan 8.240 nan 0.000 0.510 117 F N -2.742 117.274 119.950 0.110 0.000 2.741 117 F HA 0.764 5.289 4.527 -0.003 0.000 0.313 117 F C -3.327 172.451 175.800 -0.037 0.000 1.153 117 F CA -2.953 55.030 58.000 -0.028 0.000 0.931 117 F CB -0.159 38.753 39.000 -0.147 0.000 1.335 117 F HN 0.356 nan 8.300 nan 0.000 0.460 118 P HA 0.257 nan 4.420 nan 0.000 0.262 118 P C 0.636 177.987 177.300 0.086 0.000 1.199 118 P CA 1.696 64.825 63.100 0.048 0.000 0.763 118 P CB 0.432 32.152 31.700 0.034 0.000 0.790 119 G N 2.233 111.034 108.800 0.000 0.000 2.159 119 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.256 119 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.256 119 G C 0.437 175.323 174.900 -0.023 0.000 0.977 119 G CA -0.150 44.962 45.100 0.020 0.000 0.652 119 G HN 0.848 nan 8.290 nan 0.000 0.531 120 C N 0.391 119.523 119.300 -0.280 0.000 2.689 120 C HA 0.646 5.104 4.460 -0.003 0.000 0.409 120 C C 1.751 176.644 174.990 -0.161 0.000 1.293 120 C CA 0.376 59.093 59.018 -0.502 0.000 2.136 120 C CB 1.391 28.304 27.740 -1.379 0.000 2.719 120 C HN 0.606 nan 8.230 nan 0.000 0.644 121 Q N 2.511 122.300 119.800 -0.018 0.000 2.392 121 Q HA 0.415 4.754 4.340 -0.003 0.000 0.203 121 Q C 0.682 176.661 176.000 -0.036 0.000 0.917 121 Q CA 0.933 56.742 55.803 0.009 0.000 0.939 121 Q CB -0.033 28.750 28.738 0.075 0.000 1.063 121 Q HN 1.383 nan 8.270 nan 0.000 0.516 122 G N 0.940 109.701 108.800 -0.065 0.000 2.320 122 G HA2 0.326 4.284 3.960 -0.003 0.000 0.297 122 G HA3 0.326 4.284 3.960 -0.003 0.000 0.297 122 G C -3.322 171.511 174.900 -0.112 0.000 1.344 122 G CA -1.037 44.001 45.100 -0.103 0.000 0.851 122 G HN -0.071 nan 8.290 nan 0.000 0.567 123 P HA 0.550 nan 4.420 nan 0.000 0.277 123 P C -1.289 175.943 177.300 -0.112 0.000 1.240 123 P CA -0.176 62.917 63.100 -0.012 0.000 0.798 123 P CB 0.456 32.157 31.700 0.002 0.000 0.979 124 Y N 0.415 120.754 120.300 0.065 0.000 2.429 124 Y HA 0.449 4.998 4.550 -0.002 0.000 0.342 124 Y C 0.115 176.039 175.900 0.039 0.000 1.004 124 Y CA -0.995 57.151 58.100 0.077 0.000 1.075 124 Y CB 1.530 40.074 38.460 0.139 0.000 1.214 124 Y HN 0.185 nan 8.280 nan 0.000 0.455 125 L N 3.814 125.116 121.223 0.132 0.000 2.290 125 L HA 0.617 4.956 4.340 -0.003 0.000 0.284 125 L C -1.117 175.758 176.870 0.010 0.000 1.078 125 L CA -0.164 54.700 54.840 0.039 0.000 0.815 125 L CB 0.424 42.488 42.059 0.008 0.000 1.162 125 L HN 0.423 nan 8.230 nan 0.000 0.435 126 V N 4.667 124.547 119.914 -0.056 0.000 2.448 126 V HA 0.513 4.631 4.120 -0.003 0.000 0.295 126 V C -1.021 174.986 176.094 -0.145 0.000 1.025 126 V CA -0.499 61.741 62.300 -0.099 0.000 0.859 126 V CB 1.713 33.460 31.823 -0.126 0.000 0.988 126 V HN 0.797 nan 8.190 nan 0.000 0.431 127 D N 3.364 123.689 120.400 -0.126 0.000 2.365 127 D HA 0.257 4.895 4.640 -0.003 0.000 0.235 127 D C -0.006 176.259 176.300 -0.058 0.000 1.368 127 D CA -0.277 53.663 54.000 -0.100 0.000 1.001 127 D CB 1.957 42.734 40.800 -0.037 0.000 1.364 127 D HN 0.363 nan 8.370 nan 0.000 0.577 128 V N 1.813 121.672 119.914 -0.092 0.000 3.376 128 V HA 0.601 4.719 4.120 -0.003 0.000 0.313 128 V C 1.053 177.092 176.094 -0.093 0.000 1.393 128 V CA 0.620 62.856 62.300 -0.107 0.000 1.125 128 V CB 0.752 32.408 31.823 -0.278 0.000 1.037 128 V HN 0.446 nan 8.190 nan 0.000 0.440 129 G N -0.718 108.118 108.800 0.060 0.000 3.377 129 G HA2 0.152 4.110 3.960 -0.003 0.000 0.257 129 G HA3 0.152 4.110 3.960 -0.003 0.000 0.257 129 G C 0.288 175.404 174.900 0.361 0.000 1.038 129 G CA -0.024 45.205 45.100 0.214 0.000 0.809 129 G HN 0.422 nan 8.290 nan 0.000 0.526 130 F N 3.097 123.067 119.950 0.033 0.000 2.954 130 F HA 0.417 4.944 4.527 0.000 0.000 0.300 130 F C 1.666 177.232 175.800 -0.391 0.000 1.206 130 F CA -0.728 57.160 58.000 -0.187 0.000 1.345 130 F CB -0.406 38.512 39.000 -0.137 0.000 1.206 130 F HN 0.180 nan 8.300 nan 0.000 0.537 131 G N 1.701 110.029 108.800 -0.787 0.000 2.990 131 G HA2 -0.473 3.485 3.960 -0.003 0.000 0.359 131 G HA3 -0.473 3.485 3.960 -0.003 0.000 0.359 131 G C 1.676 176.263 174.900 -0.521 0.000 0.951 131 G CA 0.814 45.284 45.100 -1.050 0.000 0.794 131 G HN 0.751 nan 8.290 nan 0.000 0.982 132 G N -1.702 106.738 108.800 -0.600 0.000 2.470 132 G HA2 0.124 4.082 3.960 -0.003 0.000 0.220 132 G HA3 0.124 4.082 3.960 -0.003 0.000 0.220 132 G C 1.280 176.021 174.900 -0.264 0.000 1.121 132 G CA 1.392 46.295 45.100 -0.329 0.000 0.766 132 G HN 0.404 nan 8.290 nan 0.000 0.553 133 M N 1.093 120.499 119.600 -0.323 0.000 2.692 133 M HA 0.241 4.719 4.480 -0.003 0.000 0.372 133 M C 0.365 176.820 176.300 0.258 0.000 1.192 133 M CA -0.153 55.106 55.300 -0.069 0.000 0.928 133 M CB 0.199 32.663 32.600 -0.226 0.000 1.366 133 M HN -0.056 nan 8.290 nan 0.000 0.517 134 T N 4.420 119.077 114.554 0.172 0.000 2.888 134 T HA 0.204 4.552 4.350 -0.003 0.000 0.301 134 T C -2.247 172.521 174.700 0.114 0.000 1.001 134 T CA -0.759 61.468 62.100 0.212 0.000 1.147 134 T CB 0.726 69.660 68.868 0.110 0.000 0.931 134 T HN 0.168 nan 8.240 nan 0.000 0.541 135 P HA 0.152 nan 4.420 nan 0.000 0.271 135 P C 0.260 177.477 177.300 -0.138 0.000 1.216 135 P CA -0.212 62.673 63.100 -0.359 0.000 0.776 135 P CB 0.551 31.731 31.700 -0.868 0.000 0.881 136 T N -1.083 113.432 114.554 -0.065 0.000 3.243 136 T HA 0.593 4.941 4.350 -0.003 0.000 0.264 136 T C 0.281 174.969 174.700 -0.021 0.000 1.000 136 T CA -0.472 61.622 62.100 -0.011 0.000 0.901 136 T CB -0.328 68.567 68.868 0.044 0.000 1.083 136 T HN 0.555 nan 8.240 nan 0.000 0.559 137 A N 1.918 124.700 122.820 -0.063 0.000 2.572 137 A HA 0.836 5.154 4.320 -0.003 0.000 0.295 137 A C -3.049 174.505 177.584 -0.051 0.000 1.072 137 A CA -1.999 50.016 52.037 -0.038 0.000 0.691 137 A CB 1.315 20.317 19.000 0.003 0.000 1.291 137 A HN 0.180 nan 8.150 nan 0.000 0.404 138 P HA 0.407 nan 4.420 nan 0.000 0.271 138 P C -0.975 176.419 177.300 0.158 0.000 1.218 138 P CA 0.171 63.297 63.100 0.043 0.000 0.780 138 P CB 0.576 32.278 31.700 0.004 0.000 0.901 139 L N 2.842 124.162 121.223 0.162 0.000 2.334 139 L HA 0.461 4.799 4.340 -0.003 0.000 0.276 139 L C 1.126 178.048 176.870 0.087 0.000 1.014 139 L CA -1.100 53.819 54.840 0.131 0.000 0.815 139 L CB 1.453 43.519 42.059 0.012 0.000 1.268 139 L HN 0.261 nan 8.230 nan 0.000 0.428 140 R N 1.809 122.276 120.500 -0.056 0.000 2.538 140 R HA 0.032 4.370 4.340 -0.003 0.000 0.282 140 R C -0.272 175.907 176.300 -0.201 0.000 1.009 140 R CA -0.482 55.387 56.100 -0.386 0.000 1.063 140 R CB 0.341 30.495 30.300 -0.244 0.000 0.945 140 R HN 0.265 nan 8.270 nan 0.000 0.414 141 L N 5.070 126.149 121.223 -0.240 0.000 2.480 141 L HA 0.092 4.430 4.340 -0.003 0.000 0.243 141 L C -0.125 176.704 176.870 -0.069 0.000 1.315 141 L CA 0.549 55.346 54.840 -0.071 0.000 1.231 141 L CB -1.032 41.014 42.059 -0.022 0.000 1.444 141 L HN 0.664 nan 8.230 nan 0.000 0.409 142 E N -0.676 119.489 120.200 -0.059 0.000 2.390 142 E HA 0.423 4.771 4.350 -0.003 0.000 0.277 142 E C -1.062 175.513 176.600 -0.043 0.000 0.939 142 E CA -0.877 55.487 56.400 -0.060 0.000 0.769 142 E CB 1.409 31.064 29.700 -0.076 0.000 1.251 142 E HN 0.062 nan 8.360 nan 0.000 0.450 143 T N 0.116 114.639 114.554 -0.051 0.000 2.929 143 T HA 0.585 4.933 4.350 -0.003 0.000 0.284 143 T C 0.914 175.578 174.700 -0.059 0.000 1.014 143 T CA 0.912 62.977 62.100 -0.058 0.000 1.051 143 T CB 0.849 69.674 68.868 -0.071 0.000 1.028 143 T HN 1.065 nan 8.240 nan 0.000 0.485 144 G N 2.851 111.606 108.800 -0.075 0.000 2.729 144 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 144 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 144 G C 0.443 175.301 174.900 -0.070 0.000 1.252 144 G CA 0.179 45.229 45.100 -0.083 0.000 0.751 144 G HN 1.008 nan 8.290 nan 0.000 0.527 145 T N 2.489 117.021 114.554 -0.037 0.000 2.871 145 T HA 0.415 4.763 4.350 -0.003 0.000 0.296 145 T C 0.596 175.309 174.700 0.021 0.000 0.998 145 T CA 0.366 62.463 62.100 -0.005 0.000 1.162 145 T CB 1.701 70.573 68.868 0.006 0.000 0.947 145 T HN 0.683 nan 8.240 nan 0.000 0.536 146 V N 5.516 125.458 119.914 0.047 0.000 2.461 146 V HA 0.195 4.313 4.120 -0.003 0.000 0.275 146 V C 0.422 176.611 176.094 0.158 0.000 1.047 146 V CA -0.266 62.113 62.300 0.132 0.000 0.955 146 V CB 0.842 32.762 31.823 0.162 0.000 0.988 146 V HN 0.811 nan 8.190 nan 0.000 0.471 147 Q N 3.549 123.477 119.800 0.214 0.000 2.456 147 Q HA 0.339 4.677 4.340 -0.003 0.000 0.252 147 Q C -0.664 175.473 176.000 0.228 0.000 1.042 147 Q CA -0.647 55.273 55.803 0.196 0.000 0.766 147 Q CB 1.922 30.770 28.738 0.183 0.000 1.196 147 Q HN 0.694 nan 8.270 nan 0.000 0.504 148 Q N 2.220 122.123 119.800 0.171 0.000 2.296 148 Q HA 0.139 4.478 4.340 -0.003 0.000 0.262 148 Q C -0.123 175.966 176.000 0.148 0.000 0.981 148 Q CA 0.345 56.237 55.803 0.149 0.000 0.905 148 Q CB 0.873 29.674 28.738 0.104 0.000 1.186 148 Q HN 0.666 nan 8.270 nan 0.000 0.399 149 T N -0.015 114.642 114.554 0.171 0.000 2.893 149 T HA 0.676 5.024 4.350 -0.003 0.000 0.281 149 T C 0.968 175.730 174.700 0.104 0.000 1.027 149 T CA -0.208 61.976 62.100 0.140 0.000 0.953 149 T CB 0.509 69.483 68.868 0.176 0.000 1.434 149 T HN 0.527 nan 8.240 nan 0.000 0.597 150 A N -0.376 122.498 122.820 0.090 0.000 2.067 150 A HA 0.249 4.567 4.320 -0.003 0.000 0.219 150 A C 1.647 179.274 177.584 0.072 0.000 1.158 150 A CA 0.930 53.010 52.037 0.072 0.000 0.661 150 A CB -0.976 18.064 19.000 0.066 0.000 0.801 150 A HN 0.698 nan 8.150 nan 0.000 0.452 151 L N -1.968 119.310 121.223 0.092 0.000 2.739 151 L HA 0.339 4.677 4.340 -0.003 0.000 0.196 151 L C 0.219 177.115 176.870 0.043 0.000 1.405 151 L CA -0.743 54.140 54.840 0.072 0.000 2.722 151 L CB -0.581 41.534 42.059 0.093 0.000 2.563 151 L HN 0.005 nan 8.230 nan 0.000 1.005 152 E N 1.531 121.749 120.200 0.030 0.000 2.374 152 E HA 0.195 4.543 4.350 -0.003 0.000 0.260 152 E C -2.386 174.184 176.600 -0.051 0.000 1.101 152 E CA -1.674 54.653 56.400 -0.122 0.000 0.907 152 E CB -0.062 29.432 29.700 -0.342 0.000 1.014 152 E HN 0.095 nan 8.360 nan 0.000 0.427 153 P HA 0.141 nan 4.420 nan 0.000 0.278 153 P C -1.249 176.012 177.300 -0.064 0.000 1.238 153 P CA -0.125 62.976 63.100 0.002 0.000 0.794 153 P CB 0.496 32.204 31.700 0.013 0.000 0.955 154 Y N 0.567 120.990 120.300 0.205 0.000 2.598 154 Y HA 0.671 5.218 4.550 -0.004 0.000 0.340 154 Y C 0.878 176.963 175.900 0.308 0.000 1.038 154 Y CA -0.677 57.585 58.100 0.271 0.000 1.100 154 Y CB 2.321 40.859 38.460 0.130 0.000 1.281 154 Y HN 0.304 nan 8.280 nan 0.000 0.488 155 R N 1.787 122.520 120.500 0.388 0.000 2.536 155 R HA 0.534 4.872 4.340 -0.003 0.000 0.269 155 R C -2.368 173.971 176.300 0.066 0.000 1.113 155 R CA -0.533 55.637 56.100 0.117 0.000 0.948 155 R CB 1.224 31.416 30.300 -0.182 0.000 1.237 155 R HN 0.772 nan 8.270 nan 0.000 0.441 156 L N 3.415 124.658 121.223 0.033 0.000 2.334 156 L HA 0.499 4.838 4.340 -0.003 0.000 0.277 156 L C -0.446 176.389 176.870 -0.059 0.000 1.075 156 L CA -0.559 54.284 54.840 0.005 0.000 0.804 156 L CB 1.410 43.489 42.059 0.033 0.000 1.174 156 L HN 0.549 nan 8.230 nan 0.000 0.438 157 D N 0.561 120.914 120.400 -0.078 0.000 2.738 157 D HA 0.169 4.808 4.640 -0.003 0.000 0.237 157 D C -1.143 175.090 176.300 -0.111 0.000 1.123 157 D CA -0.547 53.394 54.000 -0.099 0.000 0.856 157 D CB 2.208 42.945 40.800 -0.104 0.000 1.552 157 D HN 0.432 nan 8.370 nan 0.000 0.480 158 D N 0.741 121.078 120.400 -0.105 0.000 2.434 158 D HA 0.112 4.750 4.640 -0.003 0.000 0.252 158 D C -0.321 175.920 176.300 -0.098 0.000 1.185 158 D CA 0.365 54.300 54.000 -0.109 0.000 0.886 158 D CB 0.597 41.344 40.800 -0.088 0.000 1.148 158 D HN 0.063 nan 8.370 nan 0.000 0.483 159 R N 3.265 123.699 120.500 -0.109 0.000 2.500 159 R HA 0.502 4.841 4.340 -0.003 0.000 0.299 159 R C 0.326 176.581 176.300 -0.076 0.000 1.038 159 R CA 0.006 56.058 56.100 -0.080 0.000 0.903 159 R CB 0.847 31.107 30.300 -0.068 0.000 1.177 159 R HN 0.730 nan 8.270 nan 0.000 0.455 160 G N 3.436 112.202 108.800 -0.058 0.000 2.509 160 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.259 160 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.259 160 G C 0.124 174.988 174.900 -0.061 0.000 1.169 160 G CA 1.322 46.391 45.100 -0.052 0.000 0.953 160 G HN 0.919 nan 8.290 nan 0.000 0.563 161 D N -2.984 117.378 120.400 -0.063 0.000 2.310 161 D HA 0.205 4.843 4.640 -0.003 0.000 0.244 161 D C 1.207 177.456 176.300 -0.085 0.000 0.935 161 D CA 3.299 57.264 54.000 -0.057 0.000 1.638 161 D CB -1.343 39.433 40.800 -0.040 0.000 1.379 161 D HN 2.343 nan 8.370 nan 0.000 0.688 162 G N -0.385 108.341 108.800 -0.122 0.000 2.871 162 G HA2 0.664 4.622 3.960 -0.003 0.000 0.282 162 G HA3 0.664 4.622 3.960 -0.003 0.000 0.282 162 G C -1.257 173.470 174.900 -0.289 0.000 1.212 162 G CA -0.187 44.786 45.100 -0.211 0.000 0.812 162 G HN 0.373 nan 8.290 nan 0.000 0.547 163 L N -0.664 120.250 121.223 -0.515 0.000 2.279 163 L HA 0.847 5.185 4.340 -0.003 0.000 0.262 163 L C -0.862 175.777 176.870 -0.384 0.000 1.019 163 L CA -1.257 53.273 54.840 -0.517 0.000 0.823 163 L CB 2.191 43.786 42.059 -0.774 0.000 1.358 163 L HN 0.413 nan 8.230 nan 0.000 0.432 164 V N 2.074 121.879 119.914 -0.181 0.000 2.577 164 V HA 0.464 4.582 4.120 -0.003 0.000 0.303 164 V C -1.145 174.943 176.094 -0.011 0.000 1.042 164 V CA -0.621 61.655 62.300 -0.040 0.000 0.872 164 V CB 2.036 33.843 31.823 -0.027 0.000 0.998 164 V HN 0.527 nan 8.190 nan 0.000 0.423 165 L N 7.161 128.350 121.223 -0.056 0.000 2.290 165 L HA 0.560 4.898 4.340 -0.003 0.000 0.284 165 L C 0.011 176.831 176.870 -0.084 0.000 1.078 165 L CA 0.687 55.446 54.840 -0.135 0.000 0.815 165 L CB 1.185 42.921 42.059 -0.538 0.000 1.162 165 L HN 0.754 nan 8.230 nan 0.000 0.435 166 Q N 3.949 123.795 119.800 0.078 0.000 2.399 166 Q HA 0.879 5.217 4.340 -0.003 0.000 0.276 166 Q C -1.240 174.918 176.000 0.264 0.000 1.098 166 Q CA -1.072 54.844 55.803 0.189 0.000 0.827 166 Q CB 2.274 31.146 28.738 0.224 0.000 1.386 166 Q HN 0.784 nan 8.270 nan 0.000 0.443 167 A N 1.393 124.297 122.820 0.140 0.000 2.539 167 A HA 0.600 4.919 4.320 -0.003 0.000 0.296 167 A C -1.209 176.087 177.584 -0.479 0.000 1.073 167 A CA -0.745 51.106 52.037 -0.311 0.000 0.700 167 A CB 1.749 20.257 19.000 -0.820 0.000 1.296 167 A HN 0.784 nan 8.150 nan 0.000 0.405 168 M N 2.807 121.735 119.600 -1.120 0.000 2.135 168 M HA 0.430 4.908 4.480 -0.003 0.000 0.345 168 M C -1.503 174.464 176.300 -0.555 0.000 1.340 168 M CA -0.142 54.488 55.300 -1.116 0.000 1.162 168 M CB -0.042 31.645 32.600 -1.521 0.000 1.570 168 M HN 0.414 nan 8.290 nan 0.000 0.454 169 V N 7.130 126.848 119.914 -0.327 0.000 2.384 169 V HA 0.488 4.606 4.120 -0.003 0.000 0.287 169 V C 0.747 176.748 176.094 -0.154 0.000 1.020 169 V CA -0.737 61.457 62.300 -0.176 0.000 0.850 169 V CB 1.317 33.148 31.823 0.015 0.000 0.987 169 V HN 1.023 nan 8.190 nan 0.000 0.436 170 R N 3.294 123.705 120.500 -0.148 0.000 3.852 170 R HA -0.249 4.089 4.340 -0.003 0.000 0.396 170 R C 0.311 176.519 176.300 -0.153 0.000 0.269 170 R CA 2.278 58.304 56.100 -0.123 0.000 1.262 170 R CB -1.021 29.229 30.300 -0.083 0.000 0.922 170 R HN 0.831 nan 8.270 nan 0.000 0.581 171 D N 1.772 122.093 120.400 -0.131 0.000 2.571 171 D HA 0.278 4.917 4.640 -0.003 0.000 0.239 171 D C -0.632 175.589 176.300 -0.131 0.000 1.267 171 D CA 0.149 54.072 54.000 -0.129 0.000 0.823 171 D CB 0.591 41.346 40.800 -0.075 0.000 1.056 171 D HN 0.257 nan 8.370 nan 0.000 0.494 172 E N -0.394 119.706 120.200 -0.167 0.000 2.275 172 E HA 0.280 4.629 4.350 -0.003 0.000 0.270 172 E C -1.076 175.440 176.600 -0.139 0.000 0.882 172 E CA -0.751 55.591 56.400 -0.097 0.000 0.758 172 E CB 1.722 31.392 29.700 -0.051 0.000 1.195 172 E HN -0.028 nan 8.360 nan 0.000 0.419 173 W N 3.046 124.323 121.300 -0.039 0.000 2.381 173 W HA 0.112 4.770 4.660 -0.003 0.000 0.321 173 W C 0.112 176.613 176.519 -0.029 0.000 1.407 173 W CA -0.054 57.269 57.345 -0.037 0.000 1.274 173 W CB 0.676 30.115 29.460 -0.035 0.000 1.310 173 W HN 0.131 nan 8.180 nan 0.000 0.551 174 Q N 3.057 122.993 119.800 0.226 0.000 2.325 174 Q HA 0.482 4.820 4.340 -0.003 0.000 0.270 174 Q C -0.144 175.990 176.000 0.223 0.000 1.020 174 Q CA -0.760 55.143 55.803 0.168 0.000 0.785 174 Q CB 1.775 30.643 28.738 0.217 0.000 1.259 174 Q HN 0.538 nan 8.270 nan 0.000 0.452 175 A N 3.558 126.479 122.820 0.167 0.000 2.477 175 A HA 0.295 4.613 4.320 -0.003 0.000 0.246 175 A C 0.738 178.467 177.584 0.242 0.000 1.078 175 A CA 0.034 52.162 52.037 0.152 0.000 0.770 175 A CB 0.216 19.277 19.000 0.101 0.000 1.011 175 A HN 0.857 nan 8.150 nan 0.000 0.494 176 L N 1.059 122.365 121.223 0.138 0.000 2.262 176 L HA 0.249 4.587 4.340 -0.003 0.000 0.197 176 L C 0.165 177.133 176.870 0.164 0.000 1.073 176 L CA 0.496 55.436 54.840 0.168 0.000 0.800 176 L CB -0.339 41.597 42.059 -0.205 0.000 0.987 176 L HN 0.899 nan 8.230 nan 0.000 0.470 177 Y N -2.020 118.288 120.300 0.013 0.000 2.604 177 Y HA 0.568 5.113 4.550 -0.008 0.000 0.331 177 Y C -1.216 174.788 175.900 0.172 0.000 1.158 177 Y CA -1.651 56.484 58.100 0.058 0.000 1.056 177 Y CB 0.596 39.006 38.460 -0.082 0.000 1.330 177 Y HN -0.084 nan 8.280 nan 0.000 0.457 178 E N 2.791 123.229 120.200 0.397 0.000 2.202 178 E HA 0.700 5.048 4.350 -0.003 0.000 0.272 178 E C -1.526 175.341 176.600 0.446 0.000 0.951 178 E CA -0.996 55.581 56.400 0.295 0.000 0.813 178 E CB 2.434 32.218 29.700 0.140 0.000 1.151 178 E HN 0.573 nan 8.360 nan 0.000 0.398 179 F N -1.432 118.601 119.950 0.137 0.000 2.654 179 F HA 0.519 5.045 4.527 -0.001 0.000 0.308 179 F C -0.680 175.151 175.800 0.052 0.000 1.108 179 F CA -1.182 56.880 58.000 0.104 0.000 0.957 179 F CB 1.333 40.414 39.000 0.135 0.000 1.309 179 F HN 0.305 nan 8.300 nan 0.000 0.446 180 S N 0.314 116.073 115.700 0.098 0.000 2.562 180 S HA 0.364 4.832 4.470 -0.003 0.000 0.275 180 S C 0.845 175.508 174.600 0.105 0.000 1.281 180 S CA 0.151 58.357 58.200 0.009 0.000 1.045 180 S CB 1.012 64.234 63.200 0.037 0.000 0.962 180 S HN 1.037 nan 8.310 nan 0.000 0.503 181 T N 3.060 117.628 114.554 0.024 0.000 3.252 181 T HA 0.259 4.607 4.350 -0.003 0.000 0.250 181 T C 0.497 175.235 174.700 0.064 0.000 1.123 181 T CA -0.071 62.083 62.100 0.091 0.000 1.006 181 T CB -0.726 68.163 68.868 0.035 0.000 0.992 181 T HN 0.487 nan 8.240 nan 0.000 0.547 182 L N 2.398 123.652 121.223 0.051 0.000 2.331 182 L HA 0.273 4.611 4.340 -0.003 0.000 0.278 182 L C 0.603 177.497 176.870 0.040 0.000 1.106 182 L CA -0.640 54.221 54.840 0.035 0.000 0.824 182 L CB 0.512 42.586 42.059 0.025 0.000 1.142 182 L HN 0.100 nan 8.230 nan 0.000 0.443 183 T N 3.834 118.406 114.554 0.029 0.000 2.928 183 T HA 0.129 4.477 4.350 -0.003 0.000 0.305 183 T C 0.195 174.909 174.700 0.023 0.000 1.035 183 T CA -0.273 61.840 62.100 0.023 0.000 1.145 183 T CB 0.081 68.959 68.868 0.017 0.000 0.963 183 T HN 0.339 nan 8.240 nan 0.000 0.545 184 R N 3.340 123.853 120.500 0.021 0.000 2.445 184 R HA 0.411 4.749 4.340 -0.003 0.000 0.308 184 R C -2.671 173.644 176.300 0.024 0.000 0.961 184 R CA -2.693 53.423 56.100 0.026 0.000 0.862 184 R CB 0.450 30.771 30.300 0.036 0.000 1.144 184 R HN 0.398 nan 8.270 nan 0.000 0.447 185 P HA -0.025 nan 4.420 nan 0.000 0.268 185 P C 0.566 177.887 177.300 0.034 0.000 1.208 185 P CA -0.115 63.001 63.100 0.026 0.000 0.777 185 P CB 0.684 32.398 31.700 0.022 0.000 0.875 186 Q N 2.319 122.142 119.800 0.037 0.000 2.170 186 Q HA -0.152 4.186 4.340 -0.003 0.000 0.203 186 Q C 1.621 177.645 176.000 0.040 0.000 0.976 186 Q CA 1.671 57.504 55.803 0.049 0.000 0.858 186 Q CB -0.972 27.805 28.738 0.065 0.000 0.907 186 Q HN 0.218 nan 8.270 nan 0.000 0.433 187 V N 0.853 120.783 119.914 0.027 0.000 2.332 187 V HA -0.271 3.848 4.120 -0.003 0.000 0.248 187 V C 1.252 177.355 176.094 0.014 0.000 1.055 187 V CA 2.559 64.867 62.300 0.013 0.000 1.038 187 V CB -0.508 31.317 31.823 0.004 0.000 0.651 187 V HN 0.500 nan 8.190 nan 0.000 0.450 188 D N -0.216 120.200 120.400 0.026 0.000 2.178 188 D HA -0.111 4.527 4.640 -0.003 0.000 0.201 188 D C 2.049 178.379 176.300 0.051 0.000 0.980 188 D CA 1.432 55.453 54.000 0.036 0.000 0.842 188 D CB -0.205 40.620 40.800 0.041 0.000 0.948 188 D HN 0.470 nan 8.370 nan 0.000 0.472 189 L N 0.053 121.313 121.223 0.061 0.000 2.072 189 L HA -0.025 4.313 4.340 -0.003 0.000 0.205 189 L C 2.611 179.392 176.870 -0.149 0.000 1.079 189 L CA 0.707 55.598 54.840 0.085 0.000 0.752 189 L CB -0.344 41.821 42.059 0.176 0.000 0.906 189 L HN -0.064 nan 8.230 nan 0.000 0.436 190 R N 0.380 120.840 120.500 -0.068 0.000 2.081 190 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 190 R C 2.231 178.521 176.300 -0.018 0.000 1.131 190 R CA 1.389 57.447 56.100 -0.069 0.000 0.960 190 R CB -0.182 30.110 30.300 -0.015 0.000 0.856 190 R HN 0.147 nan 8.270 nan 0.000 0.436 191 V N 0.215 120.137 119.914 0.013 0.000 2.392 191 V HA -0.200 3.918 4.120 -0.003 0.000 0.249 191 V C 2.339 178.523 176.094 0.149 0.000 1.059 191 V CA 2.120 64.474 62.300 0.091 0.000 1.051 191 V CB -0.766 31.091 31.823 0.057 0.000 0.658 191 V HN 0.662 nan 8.190 nan 0.000 0.455 192 G N -1.670 107.152 108.800 0.037 0.000 2.408 192 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.215 192 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.215 192 G C 1.889 176.782 174.900 -0.011 0.000 1.156 192 G CA 1.006 46.164 45.100 0.096 0.000 0.793 192 G HN 0.474 nan 8.290 nan 0.000 0.535 193 S N -0.832 114.564 115.700 -0.506 0.000 2.383 193 S HA -0.101 4.367 4.470 -0.003 0.000 0.227 193 S C 1.855 176.515 174.600 0.100 0.000 1.026 193 S CA 1.242 59.178 58.200 -0.441 0.000 0.981 193 S CB -0.429 62.417 63.200 -0.590 0.000 0.818 193 S HN 0.587 nan 8.310 nan 0.000 0.472 194 W N 0.775 122.065 121.300 -0.016 0.000 2.355 194 W HA -0.225 4.431 4.660 -0.006 0.000 0.309 194 W C 1.805 178.409 176.519 0.141 0.000 1.206 194 W CA 1.305 58.690 57.345 0.065 0.000 1.284 194 W CB -0.721 28.777 29.460 0.063 0.000 1.145 194 W HN 0.422 nan 8.180 nan 0.000 0.502 195 F N 1.225 121.256 119.950 0.135 0.000 2.046 195 F HA -0.272 4.257 4.527 0.004 0.000 0.297 195 F C 2.336 178.178 175.800 0.070 0.000 1.123 195 F CA 2.597 60.641 58.000 0.073 0.000 1.199 195 F CB -1.045 38.018 39.000 0.104 0.000 0.972 195 F HN -0.319 nan 8.300 nan 0.000 0.474 196 V N -0.010 120.050 119.914 0.243 0.000 2.594 196 V HA -0.245 3.873 4.120 -0.003 0.000 0.253 196 V C 2.326 178.567 176.094 0.244 0.000 1.069 196 V CA 1.977 64.438 62.300 0.268 0.000 1.082 196 V CB -0.766 31.278 31.823 0.369 0.000 0.680 196 V HN 0.596 nan 8.190 nan 0.000 0.469 197 S N -1.114 114.665 115.700 0.131 0.000 2.524 197 S HA -0.042 4.426 4.470 -0.003 0.000 0.216 197 S C 1.581 176.051 174.600 -0.217 0.000 0.987 197 S CA 0.807 59.022 58.200 0.024 0.000 0.909 197 S CB 0.217 63.420 63.200 0.005 0.000 0.781 197 S HN 0.706 nan 8.310 nan 0.000 0.521 198 T N -2.950 111.367 114.554 -0.395 0.000 2.992 198 T HA 0.229 4.577 4.350 -0.003 0.000 0.255 198 T C 0.369 174.816 174.700 -0.422 0.000 0.938 198 T CA -0.357 61.427 62.100 -0.526 0.000 0.895 198 T CB -0.610 67.632 68.868 -1.044 0.000 1.221 198 T HN 0.453 nan 8.240 nan 0.000 0.512 199 H N 3.972 122.708 119.070 -0.558 0.000 3.004 199 H HA 0.153 4.709 4.556 -0.001 0.000 0.316 199 H C -1.583 173.539 175.328 -0.343 0.000 1.014 199 H CA -0.998 54.711 56.048 -0.565 0.000 1.454 199 H CB 1.713 30.784 29.762 -1.152 0.000 1.472 199 H HN 0.102 nan 8.280 nan 0.000 0.571 200 P HA -0.118 nan 4.420 nan 0.000 0.225 200 P C 1.197 178.402 177.300 -0.158 0.000 1.148 200 P CA 1.178 64.084 63.100 -0.323 0.000 0.779 200 P CB -0.013 31.501 31.700 -0.310 0.000 0.780 201 T N -5.081 109.465 114.554 -0.013 0.000 3.100 201 T HA 0.088 4.436 4.350 -0.003 0.000 0.253 201 T C 0.974 175.624 174.700 -0.083 0.000 1.118 201 T CA -0.179 61.950 62.100 0.049 0.000 1.058 201 T CB -0.707 68.265 68.868 0.174 0.000 0.953 201 T HN -0.033 nan 8.240 nan 0.000 0.515 202 S N 0.940 116.582 115.700 -0.096 0.000 2.537 202 S HA 0.040 4.508 4.470 -0.003 0.000 0.286 202 S C 1.152 175.660 174.600 -0.153 0.000 1.299 202 S CA -0.519 57.597 58.200 -0.140 0.000 1.067 202 S CB 0.073 63.252 63.200 -0.035 0.000 0.864 202 S HN 0.457 nan 8.310 nan 0.000 0.494 203 H N 4.677 123.654 119.070 -0.154 0.000 2.489 203 H HA -0.060 4.494 4.556 -0.003 0.000 0.293 203 H C 0.996 176.063 175.328 -0.435 0.000 1.066 203 H CA 1.311 57.159 56.048 -0.334 0.000 1.305 203 H CB -0.199 29.283 29.762 -0.467 0.000 1.386 203 H HN 0.750 nan 8.280 nan 0.000 0.551 204 F N -0.808 119.258 119.950 0.194 0.000 2.797 204 F HA 0.037 4.561 4.527 -0.005 0.000 0.302 204 F C 2.061 177.907 175.800 0.077 0.000 1.130 204 F CA -0.051 58.051 58.000 0.171 0.000 1.387 204 F CB 0.308 39.476 39.000 0.281 0.000 1.107 204 F HN -0.086 nan 8.300 nan 0.000 0.577 205 V N -0.828 119.162 119.914 0.127 0.000 2.788 205 V HA -0.120 3.999 4.120 -0.003 0.000 0.241 205 V C 2.297 178.403 176.094 0.020 0.000 1.083 205 V CA 1.882 64.207 62.300 0.041 0.000 1.103 205 V CB -0.372 31.430 31.823 -0.034 0.000 0.800 205 V HN 0.411 nan 8.190 nan 0.000 0.476 206 T N -2.146 112.419 114.554 0.018 0.000 3.067 206 T HA 0.346 4.695 4.350 -0.003 0.000 0.261 206 T C 0.765 175.478 174.700 0.022 0.000 1.110 206 T CA 0.803 62.913 62.100 0.017 0.000 1.113 206 T CB 0.242 69.128 68.868 0.031 0.000 0.917 206 T HN 0.535 nan 8.240 nan 0.000 0.499 207 G N 0.466 109.283 108.800 0.028 0.000 2.727 207 G HA2 0.583 4.541 3.960 -0.003 0.000 0.289 207 G HA3 0.583 4.541 3.960 -0.003 0.000 0.289 207 G C -2.003 172.925 174.900 0.047 0.000 1.418 207 G CA -1.024 44.088 45.100 0.020 0.000 0.818 207 G HN 0.304 nan 8.290 nan 0.000 0.486 208 L N 0.185 121.429 121.223 0.035 0.000 2.312 208 L HA 0.849 5.187 4.340 -0.003 0.000 0.281 208 L C -0.151 176.758 176.870 0.065 0.000 1.070 208 L CA -0.313 54.558 54.840 0.052 0.000 0.805 208 L CB 0.968 43.040 42.059 0.023 0.000 1.174 208 L HN 0.495 nan 8.230 nan 0.000 0.434 209 M N 5.277 124.960 119.600 0.139 0.000 2.271 209 M HA 0.747 5.225 4.480 -0.003 0.000 0.285 209 M C -0.947 175.475 176.300 0.202 0.000 1.059 209 M CA -0.455 54.958 55.300 0.188 0.000 0.940 209 M CB 2.122 34.953 32.600 0.385 0.000 1.636 209 M HN 0.722 nan 8.290 nan 0.000 0.460 210 A N 2.355 125.202 122.820 0.045 0.000 2.556 210 A HA 1.059 5.377 4.320 -0.003 0.000 0.294 210 A C -1.697 175.928 177.584 0.068 0.000 1.091 210 A CA -0.602 51.425 52.037 -0.017 0.000 0.704 210 A CB 1.982 20.653 19.000 -0.549 0.000 1.300 210 A HN 1.039 nan 8.150 nan 0.000 0.406 211 A N 0.058 123.080 122.820 0.338 0.000 2.566 211 A HA 0.871 5.189 4.320 -0.003 0.000 0.297 211 A C -0.580 177.321 177.584 0.529 0.000 1.059 211 A CA 0.234 52.548 52.037 0.461 0.000 0.691 211 A CB 1.416 20.491 19.000 0.124 0.000 1.282 211 A HN 1.831 nan 8.150 nan 0.000 0.401 212 T N -0.109 114.724 114.554 0.465 0.000 2.787 212 T HA 0.682 5.031 4.350 -0.003 0.000 0.297 212 T C -1.593 173.226 174.700 0.198 0.000 1.221 212 T CA -0.223 62.023 62.100 0.243 0.000 1.006 212 T CB 1.544 70.478 68.868 0.110 0.000 1.328 212 T HN 1.173 nan 8.240 nan 0.000 0.509 213 V N 1.565 121.554 119.914 0.126 0.000 2.823 213 V HA 0.925 5.043 4.120 -0.003 0.000 0.312 213 V C 0.421 176.566 176.094 0.085 0.000 1.072 213 V CA -0.510 61.878 62.300 0.147 0.000 0.937 213 V CB 1.334 33.228 31.823 0.119 0.000 1.013 213 V HN 1.175 nan 8.190 nan 0.000 0.430 214 A N 2.194 125.097 122.820 0.138 0.000 2.858 214 A HA 0.799 5.117 4.320 -0.003 0.000 0.232 214 A C -1.044 176.593 177.584 0.088 0.000 1.258 214 A CA -0.658 51.426 52.037 0.079 0.000 0.909 214 A CB 0.633 19.693 19.000 0.100 0.000 1.491 214 A HN 0.740 nan 8.150 nan 0.000 0.472 215 D N 1.351 121.794 120.400 0.071 0.000 2.249 215 D HA 0.410 5.048 4.640 -0.003 0.000 0.246 215 D C -1.302 175.054 176.300 0.092 0.000 1.114 215 D CA 0.110 54.151 54.000 0.069 0.000 0.854 215 D CB 1.256 42.084 40.800 0.047 0.000 1.132 215 D HN 0.301 nan 8.370 nan 0.000 0.461 216 D N 0.909 121.362 120.400 0.089 0.000 2.963 216 D HA 0.370 5.008 4.640 -0.003 0.000 0.361 216 D C -0.656 175.695 176.300 0.084 0.000 1.317 216 D CA -0.265 53.781 54.000 0.076 0.000 0.832 216 D CB 0.899 41.731 40.800 0.053 0.000 1.135 216 D HN 0.383 nan 8.370 nan 0.000 0.476 217 A N 0.696 123.592 122.820 0.127 0.000 2.414 217 A HA 0.655 4.973 4.320 -0.003 0.000 0.306 217 A C -0.078 177.617 177.584 0.186 0.000 1.054 217 A CA -0.771 51.334 52.037 0.115 0.000 0.724 217 A CB 1.792 20.848 19.000 0.093 0.000 1.267 217 A HN 0.050 nan 8.150 nan 0.000 0.418 218 R N 0.867 121.445 120.500 0.129 0.000 2.265 218 R HA 0.282 4.620 4.340 -0.003 0.000 0.314 218 R C -1.632 174.728 176.300 0.100 0.000 1.053 218 R CA 0.067 56.280 56.100 0.188 0.000 0.931 218 R CB 0.955 31.368 30.300 0.189 0.000 1.024 218 R HN 0.692 nan 8.270 nan 0.000 0.457 219 W N 2.671 124.000 121.300 0.049 0.000 2.329 219 W HA 0.338 4.996 4.660 -0.004 0.000 0.312 219 W C -0.087 176.583 176.519 0.251 0.000 1.054 219 W CA -0.338 57.026 57.345 0.031 0.000 1.245 219 W CB 0.974 30.300 29.460 -0.224 0.000 1.255 219 W HN 0.432 nan 8.180 nan 0.000 0.436 220 N N 3.438 122.363 118.700 0.375 0.000 2.399 220 N HA 0.523 5.261 4.740 -0.003 0.000 0.284 220 N C -1.839 173.829 175.510 0.264 0.000 1.025 220 N CA -0.874 52.361 53.050 0.308 0.000 0.885 220 N CB 1.983 40.604 38.487 0.224 0.000 1.339 220 N HN 0.200 nan 8.380 nan 0.000 0.487 221 L N 3.213 124.538 121.223 0.170 0.000 2.333 221 L HA 0.585 4.924 4.340 -0.003 0.000 0.280 221 L C -1.294 175.580 176.870 0.007 0.000 1.004 221 L CA -0.321 54.553 54.840 0.057 0.000 0.820 221 L CB 1.366 43.350 42.059 -0.125 0.000 1.247 221 L HN 0.498 nan 8.230 nan 0.000 0.416 222 M N 5.370 124.975 119.600 0.008 0.000 2.018 222 M HA 0.452 4.930 4.480 -0.003 0.000 0.311 222 M C 0.799 177.075 176.300 -0.039 0.000 0.928 222 M CA -0.074 55.218 55.300 -0.014 0.000 0.911 222 M CB 0.300 32.893 32.600 -0.012 0.000 1.447 222 M HN 0.865 nan 8.290 nan 0.000 0.407 223 G N 4.639 113.413 108.800 -0.042 0.000 2.629 223 G HA2 -0.375 3.584 3.960 -0.003 0.000 0.313 223 G HA3 -0.375 3.584 3.960 -0.003 0.000 0.313 223 G C 0.611 175.464 174.900 -0.079 0.000 1.217 223 G CA 0.988 46.044 45.100 -0.072 0.000 0.994 223 G HN 0.862 nan 8.290 nan 0.000 0.549 224 R N 1.019 121.414 120.500 -0.174 0.000 2.317 224 R HA 0.265 4.603 4.340 -0.003 0.000 0.208 224 R C 0.346 176.610 176.300 -0.061 0.000 0.914 224 R CA 0.514 56.529 56.100 -0.142 0.000 1.060 224 R CB -0.138 29.904 30.300 -0.429 0.000 1.015 224 R HN 0.374 nan 8.270 nan 0.000 0.498 225 N N 1.738 120.405 118.700 -0.056 0.000 2.420 225 N HA 0.103 4.841 4.740 -0.003 0.000 0.249 225 N C -1.381 174.139 175.510 0.017 0.000 1.033 225 N CA -0.378 52.658 53.050 -0.025 0.000 0.944 225 N CB 1.737 40.202 38.487 -0.035 0.000 1.113 225 N HN 0.090 nan 8.380 nan 0.000 0.502 226 L N 2.492 123.735 121.223 0.032 0.000 2.282 226 L HA 0.640 4.978 4.340 -0.003 0.000 0.288 226 L C -0.629 176.211 176.870 -0.049 0.000 1.033 226 L CA -0.623 54.256 54.840 0.064 0.000 0.807 226 L CB 1.170 43.308 42.059 0.133 0.000 1.209 226 L HN 0.520 nan 8.230 nan 0.000 0.423 227 A N 5.815 128.565 122.820 -0.116 0.000 2.356 227 A HA 0.793 5.111 4.320 -0.003 0.000 0.310 227 A C -1.159 176.052 177.584 -0.622 0.000 1.075 227 A CA -0.412 51.408 52.037 -0.362 0.000 0.746 227 A CB 0.805 19.600 19.000 -0.342 0.000 1.221 227 A HN 0.595 nan 8.150 nan 0.000 0.443 228 I N 3.695 123.818 120.570 -0.744 0.000 2.359 228 I HA 0.266 4.434 4.170 -0.003 0.000 0.284 228 I C -0.447 175.269 176.117 -0.669 0.000 1.018 228 I CA -0.119 60.643 61.300 -0.897 0.000 1.173 228 I CB 1.023 38.361 38.000 -1.103 0.000 1.326 228 I HN 0.527 nan 8.210 nan 0.000 0.462 229 H N 6.988 125.898 119.070 -0.268 0.000 2.741 229 H HA 0.456 5.011 4.556 -0.003 0.000 0.282 229 H C -0.014 175.240 175.328 -0.123 0.000 1.122 229 H CA -0.305 55.653 56.048 -0.150 0.000 1.293 229 H CB 0.547 30.254 29.762 -0.091 0.000 1.415 229 H HN 0.442 nan 8.280 nan 0.000 0.472 230 R N 1.200 121.683 120.500 -0.027 0.000 2.700 230 R HA 0.291 4.629 4.340 -0.003 0.000 0.253 230 R C 1.299 177.600 176.300 0.002 0.000 1.091 230 R CA -0.914 55.175 56.100 -0.018 0.000 1.104 230 R CB 1.616 31.890 30.300 -0.043 0.000 1.202 230 R HN 0.424 nan 8.270 nan 0.000 0.532 231 R N 0.330 120.832 120.500 0.004 0.000 2.136 231 R HA -0.154 4.184 4.340 -0.003 0.000 0.242 231 R C 1.273 177.568 176.300 -0.008 0.000 1.131 231 R CA 2.278 58.378 56.100 0.000 0.000 0.937 231 R CB -0.501 29.801 30.300 0.004 0.000 0.863 231 R HN 0.777 nan 8.270 nan 0.000 0.435 232 G N -1.238 107.556 108.800 -0.009 0.000 4.486 232 G HA2 0.522 4.480 3.960 -0.003 0.000 0.306 232 G HA3 0.522 4.480 3.960 -0.003 0.000 0.306 232 G C -0.613 174.278 174.900 -0.015 0.000 1.331 232 G CA 0.237 45.329 45.100 -0.012 0.000 1.113 232 G HN 0.549 nan 8.290 nan 0.000 0.594 233 G N -0.727 108.064 108.800 -0.014 0.000 2.333 233 G HA2 0.366 4.324 3.960 -0.003 0.000 0.330 233 G HA3 0.366 4.324 3.960 -0.003 0.000 0.330 233 G C -1.045 173.841 174.900 -0.023 0.000 1.465 233 G CA -0.761 44.329 45.100 -0.018 0.000 0.996 233 G HN 0.356 nan 8.290 nan 0.000 0.655 234 T N 0.661 115.200 114.554 -0.026 0.000 2.812 234 T HA 0.581 4.930 4.350 -0.003 0.000 0.282 234 T C -0.343 174.283 174.700 -0.123 0.000 0.990 234 T CA -0.388 61.675 62.100 -0.062 0.000 0.960 234 T CB 1.777 70.679 68.868 0.057 0.000 0.948 234 T HN 0.670 nan 8.240 nan 0.000 0.438 235 E N 2.825 122.897 120.200 -0.212 0.000 2.175 235 E HA 0.415 4.763 4.350 -0.003 0.000 0.278 235 E C -0.884 175.583 176.600 -0.222 0.000 0.969 235 E CA -0.717 55.569 56.400 -0.191 0.000 0.796 235 E CB 0.697 30.277 29.700 -0.201 0.000 1.104 235 E HN 0.363 nan 8.360 nan 0.000 0.395 236 K N 4.299 124.616 120.400 -0.139 0.000 2.292 236 K HA 0.518 4.836 4.320 -0.003 0.000 0.257 236 K C -0.817 175.740 176.600 -0.071 0.000 0.940 236 K CA -0.512 55.708 56.287 -0.112 0.000 0.811 236 K CB 1.621 34.079 32.500 -0.071 0.000 1.120 236 K HN 0.474 nan 8.250 nan 0.000 0.428 237 I N 3.630 124.169 120.570 -0.051 0.000 2.499 237 I HA 0.247 4.415 4.170 -0.003 0.000 0.288 237 I C -0.722 175.399 176.117 0.007 0.000 1.048 237 I CA -0.815 60.478 61.300 -0.011 0.000 1.062 237 I CB 1.659 39.666 38.000 0.013 0.000 1.238 237 I HN 0.390 nan 8.210 nan 0.000 0.426 238 L N 6.918 128.149 121.223 0.013 0.000 2.268 238 L HA 0.395 4.733 4.340 -0.003 0.000 0.289 238 L C -0.153 176.753 176.870 0.061 0.000 1.064 238 L CA -0.554 54.297 54.840 0.019 0.000 0.824 238 L CB 0.656 42.723 42.059 0.012 0.000 1.202 238 L HN 0.461 nan 8.230 nan 0.000 0.433 239 L N 3.728 125.002 121.223 0.086 0.000 2.456 239 L HA -0.018 4.320 4.340 -0.003 0.000 0.272 239 L C 1.206 178.219 176.870 0.238 0.000 1.189 239 L CA -0.373 54.557 54.840 0.151 0.000 0.846 239 L CB 0.662 42.825 42.059 0.174 0.000 1.111 239 L HN 0.579 nan 8.230 nan 0.000 0.475 240 E N 0.850 121.173 120.200 0.205 0.000 2.107 240 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 240 E C -0.476 176.239 176.600 0.192 0.000 0.982 240 E CA 0.699 57.207 56.400 0.180 0.000 0.809 240 E CB -0.175 29.576 29.700 0.084 0.000 0.756 240 E HN 0.773 nan 8.360 nan 0.000 0.459 241 D N -2.807 117.655 120.400 0.104 0.000 2.671 241 D HA 0.433 5.071 4.640 -0.003 0.000 0.273 241 D C 0.283 176.364 176.300 -0.364 0.000 1.264 241 D CA -0.187 53.539 54.000 -0.458 0.000 0.788 241 D CB 0.420 41.035 40.800 -0.309 0.000 1.324 241 D HN -0.055 nan 8.370 nan 0.000 0.424 242 A N 0.489 122.905 122.820 -0.673 0.000 1.917 242 A HA 0.067 4.385 4.320 -0.003 0.000 0.219 242 A C 2.181 179.736 177.584 -0.048 0.000 1.182 242 A CA 3.061 54.990 52.037 -0.179 0.000 0.633 242 A CB -1.351 17.538 19.000 -0.185 0.000 0.819 242 A HN 0.895 nan 8.150 nan 0.000 0.448 243 A N -0.106 122.663 122.820 -0.085 0.000 1.873 243 A HA 0.028 4.346 4.320 -0.003 0.000 0.218 243 A C 2.541 180.134 177.584 0.016 0.000 1.193 243 A CA 2.623 54.642 52.037 -0.029 0.000 0.629 243 A CB -1.170 17.806 19.000 -0.040 0.000 0.826 243 A HN 1.228 nan 8.150 nan 0.000 0.447 244 A N -0.866 121.973 122.820 0.032 0.000 1.972 244 A HA 0.061 4.379 4.320 -0.003 0.000 0.219 244 A C 2.217 179.868 177.584 0.111 0.000 1.169 244 A CA 1.663 53.745 52.037 0.075 0.000 0.635 244 A CB -0.847 18.207 19.000 0.089 0.000 0.810 244 A HN 0.409 nan 8.150 nan 0.000 0.446 245 V N -0.337 119.658 119.914 0.136 0.000 2.295 245 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 245 V C 2.570 178.726 176.094 0.102 0.000 1.049 245 V CA 2.111 64.497 62.300 0.144 0.000 1.024 245 V CB -0.848 31.090 31.823 0.191 0.000 0.648 245 V HN 0.383 nan 8.190 nan 0.000 0.447 246 V N 0.171 120.131 119.914 0.076 0.000 2.343 246 V HA -0.250 3.869 4.120 -0.003 0.000 0.247 246 V C 2.303 178.435 176.094 0.063 0.000 1.051 246 V CA 2.117 64.450 62.300 0.055 0.000 1.036 246 V CB -0.776 31.067 31.823 0.033 0.000 0.654 246 V HN 0.547 nan 8.190 nan 0.000 0.451 247 D N 0.176 120.613 120.400 0.063 0.000 2.116 247 D HA -0.160 4.478 4.640 -0.003 0.000 0.193 247 D C 2.290 178.647 176.300 0.094 0.000 0.998 247 D CA 2.066 56.103 54.000 0.063 0.000 0.836 247 D CB -0.533 40.299 40.800 0.054 0.000 0.951 247 D HN 0.411 nan 8.370 nan 0.000 0.449 248 T N 1.377 116.013 114.554 0.135 0.000 2.708 248 T HA -0.102 4.246 4.350 -0.003 0.000 0.266 248 T C 2.286 177.174 174.700 0.314 0.000 1.037 248 T CA 0.605 62.837 62.100 0.220 0.000 1.146 248 T CB -0.441 68.597 68.868 0.282 0.000 0.865 248 T HN 0.115 nan 8.240 nan 0.000 0.435 249 L N 0.646 122.000 121.223 0.219 0.000 2.051 249 L HA -0.146 4.192 4.340 -0.003 0.000 0.214 249 L C 2.905 179.880 176.870 0.175 0.000 1.076 249 L CA 1.623 56.568 54.840 0.175 0.000 0.758 249 L CB -0.939 41.147 42.059 0.044 0.000 0.890 249 L HN 0.387 nan 8.230 nan 0.000 0.433 250 G N -0.891 107.974 108.800 0.108 0.000 2.404 250 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.213 250 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.213 250 G C 1.271 176.197 174.900 0.044 0.000 1.189 250 G CA 1.028 46.166 45.100 0.063 0.000 0.796 250 G HN 0.452 nan 8.290 nan 0.000 0.532 251 D N 0.771 121.193 120.400 0.038 0.000 2.083 251 D HA -0.024 4.614 4.640 -0.003 0.000 0.199 251 D C 2.506 178.752 176.300 -0.090 0.000 0.980 251 D CA 1.498 55.487 54.000 -0.019 0.000 0.851 251 D CB -0.370 40.423 40.800 -0.012 0.000 0.997 251 D HN 0.172 nan 8.370 nan 0.000 0.449 252 R N -0.897 119.527 120.500 -0.127 0.000 2.090 252 R HA 0.167 4.505 4.340 -0.003 0.000 0.228 252 R C 1.907 177.870 176.300 -0.562 0.000 1.110 252 R CA 0.771 56.598 56.100 -0.455 0.000 0.973 252 R CB -0.592 29.349 30.300 -0.597 0.000 0.869 252 R HN 0.531 nan 8.270 nan 0.000 0.440 253 F N -1.373 118.509 119.950 -0.113 0.000 2.754 253 F HA 0.262 4.787 4.527 -0.003 0.000 0.297 253 F C 1.532 177.301 175.800 -0.051 0.000 1.122 253 F CA 0.686 58.651 58.000 -0.058 0.000 1.400 253 F CB 0.324 39.337 39.000 0.023 0.000 1.117 253 F HN 0.199 nan 8.300 nan 0.000 0.587 254 G N 1.407 110.238 108.800 0.052 0.000 2.147 254 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.244 254 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.244 254 G C 0.167 175.088 174.900 0.035 0.000 1.005 254 G CA -0.122 44.983 45.100 0.008 0.000 0.713 254 G HN 0.304 nan 8.290 nan 0.000 0.515 255 I N 0.491 121.103 120.570 0.071 0.000 2.396 255 I HA 0.178 4.346 4.170 -0.003 0.000 0.292 255 I C 0.668 176.799 176.117 0.022 0.000 0.999 255 I CA -0.842 60.487 61.300 0.049 0.000 1.310 255 I CB 1.169 39.206 38.000 0.062 0.000 1.404 255 I HN 0.077 nan 8.210 nan 0.000 0.496 256 N N 6.055 124.757 118.700 0.004 0.000 2.819 256 N HA 0.005 4.744 4.740 -0.003 0.000 0.284 256 N C 1.007 176.514 175.510 -0.004 0.000 1.196 256 N CA -0.194 52.854 53.050 -0.003 0.000 1.114 256 N CB 0.443 38.923 38.487 -0.012 0.000 1.437 256 N HN 0.527 nan 8.380 nan 0.000 0.518 257 V N 1.002 120.918 119.914 0.003 0.000 2.594 257 V HA -0.154 3.964 4.120 -0.003 0.000 0.253 257 V C 2.028 178.119 176.094 -0.005 0.000 1.069 257 V CA 1.796 64.096 62.300 0.001 0.000 1.082 257 V CB -1.237 30.592 31.823 0.009 0.000 0.680 257 V HN 0.435 nan 8.190 nan 0.000 0.469 258 A N 0.877 123.694 122.820 -0.005 0.000 1.978 258 A HA -0.293 4.025 4.320 -0.003 0.000 0.220 258 A C 1.953 179.531 177.584 -0.011 0.000 1.170 258 A CA 2.133 54.165 52.037 -0.007 0.000 0.636 258 A CB -1.004 17.992 19.000 -0.007 0.000 0.810 258 A HN 0.686 nan 8.150 nan 0.000 0.448 259 D N -0.396 119.996 120.400 -0.013 0.000 2.158 259 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 259 D C 1.575 177.863 176.300 -0.020 0.000 0.995 259 D CA 1.536 55.526 54.000 -0.017 0.000 0.846 259 D CB -0.094 40.693 40.800 -0.022 0.000 0.941 259 D HN 0.176 nan 8.370 nan 0.000 0.456 260 V N -0.704 119.198 119.914 -0.020 0.000 2.720 260 V HA 0.173 4.291 4.120 -0.003 0.000 0.256 260 V C 1.436 177.520 176.094 -0.017 0.000 1.082 260 V CA 1.098 63.384 62.300 -0.022 0.000 1.101 260 V CB -0.906 30.904 31.823 -0.021 0.000 0.693 260 V HN 0.578 nan 8.190 nan 0.000 0.479 261 G N -0.386 108.405 108.800 -0.014 0.000 2.298 261 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.309 261 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.309 261 G C -0.907 173.988 174.900 -0.009 0.000 1.279 261 G CA -0.715 44.378 45.100 -0.011 0.000 1.042 261 G HN 0.311 nan 8.290 nan 0.000 0.480 262 E N 0.179 120.374 120.200 -0.008 0.000 2.384 262 E HA 0.315 4.664 4.350 -0.003 0.000 0.266 262 E C 1.404 178.000 176.600 -0.007 0.000 1.012 262 E CA -0.181 56.215 56.400 -0.008 0.000 0.901 262 E CB 1.174 30.869 29.700 -0.008 0.000 0.967 262 E HN 0.561 nan 8.360 nan 0.000 0.435 263 R N 2.738 123.234 120.500 -0.006 0.000 2.120 263 R HA -0.142 4.197 4.340 -0.003 0.000 0.234 263 R C 2.041 178.337 176.300 -0.007 0.000 1.123 263 R CA 1.474 57.571 56.100 -0.005 0.000 0.975 263 R CB -0.337 29.960 30.300 -0.005 0.000 0.866 263 R HN 0.775 nan 8.270 nan 0.000 0.446 264 G N 0.508 109.303 108.800 -0.009 0.000 2.418 264 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.217 264 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.217 264 G C 1.322 176.216 174.900 -0.011 0.000 1.158 264 G CA 0.493 45.585 45.100 -0.012 0.000 0.771 264 G HN 0.325 nan 8.290 nan 0.000 0.545 265 R N -0.614 119.881 120.500 -0.008 0.000 2.090 265 R HA 0.071 4.410 4.340 -0.003 0.000 0.228 265 R C 2.406 178.704 176.300 -0.003 0.000 1.110 265 R CA 0.842 56.938 56.100 -0.006 0.000 0.973 265 R CB -0.540 29.756 30.300 -0.007 0.000 0.869 265 R HN 0.357 nan 8.270 nan 0.000 0.440 266 L N 1.812 123.034 121.223 -0.003 0.000 2.005 266 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 266 L C 1.888 178.763 176.870 0.009 0.000 1.072 266 L CA 1.802 56.644 54.840 0.003 0.000 0.744 266 L CB -0.503 41.558 42.059 0.002 0.000 0.895 266 L HN 0.095 nan 8.230 nan 0.000 0.433 267 E N -0.381 119.820 120.200 0.002 0.000 2.049 267 E HA -0.283 4.065 4.350 -0.003 0.000 0.198 267 E C 2.161 178.757 176.600 -0.007 0.000 1.007 267 E CA 1.421 57.818 56.400 -0.005 0.000 0.809 267 E CB -0.383 29.303 29.700 -0.024 0.000 0.749 267 E HN 0.653 nan 8.360 nan 0.000 0.450 268 A N 1.326 124.140 122.820 -0.009 0.000 1.917 268 A HA -0.274 4.044 4.320 -0.003 0.000 0.219 268 A C 2.094 179.686 177.584 0.014 0.000 1.182 268 A CA 2.023 54.057 52.037 -0.005 0.000 0.633 268 A CB -0.495 18.501 19.000 -0.006 0.000 0.819 268 A HN 0.047 nan 8.150 nan 0.000 0.448 269 R N 0.139 120.650 120.500 0.017 0.000 2.070 269 R HA -0.003 4.335 4.340 -0.003 0.000 0.233 269 R C 1.832 178.164 176.300 0.052 0.000 1.137 269 R CA 1.921 58.036 56.100 0.026 0.000 0.945 269 R CB -0.778 29.531 30.300 0.016 0.000 0.845 269 R HN 0.542 nan 8.270 nan 0.000 0.430 270 I N 0.514 121.124 120.570 0.066 0.000 2.264 270 I HA -0.254 3.915 4.170 -0.003 0.000 0.248 270 I C 1.861 178.110 176.117 0.221 0.000 1.111 270 I CA 1.803 63.178 61.300 0.124 0.000 1.382 270 I CB -0.440 37.638 38.000 0.129 0.000 1.060 270 I HN 0.322 nan 8.210 nan 0.000 0.418 271 D N 1.028 121.515 120.400 0.145 0.000 2.097 271 D HA -0.252 4.387 4.640 -0.003 0.000 0.195 271 D C 2.194 178.600 176.300 0.177 0.000 0.989 271 D CA 1.460 55.545 54.000 0.143 0.000 0.827 271 D CB 0.033 40.819 40.800 -0.024 0.000 0.966 271 D HN 0.096 nan 8.370 nan 0.000 0.456 272 K N -0.355 120.105 120.400 0.100 0.000 2.057 272 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 272 K C 1.962 178.611 176.600 0.082 0.000 1.049 272 K CA 1.146 57.478 56.287 0.076 0.000 0.931 272 K CB -0.061 32.464 32.500 0.042 0.000 0.714 272 K HN 0.028 nan 8.250 nan 0.000 0.440 273 V N -0.256 119.708 119.914 0.084 0.000 2.407 273 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 273 V C 1.994 178.104 176.094 0.026 0.000 1.055 273 V CA 1.659 63.989 62.300 0.050 0.000 1.049 273 V CB 0.098 31.945 31.823 0.041 0.000 0.662 273 V HN 0.582 nan 8.190 nan 0.000 0.455 274 C N -3.915 115.399 119.300 0.023 0.000 3.227 274 C HA 0.322 4.780 4.460 -0.003 0.000 0.291 274 C C 0.691 175.442 174.990 -0.397 0.000 2.322 274 C CA -0.776 58.201 59.018 -0.068 0.000 1.499 274 C CB -0.701 27.085 27.740 0.077 0.000 1.621 274 C HN 0.430 nan 8.230 nan 0.000 0.665 275 F N 0.000 119.953 119.950 0.005 0.000 2.286 275 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 275 F CA 0.000 58.003 58.000 0.004 0.000 1.383 275 F CB 0.000 39.003 39.000 0.005 0.000 1.145 275 F HN 0.000 nan 8.300 nan 0.000 0.574