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 1hkv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NELLHLAPNV WPRNTTRDEV GVVCIAGIPL TQLAQEYGTP LFVIDEDDFR DATA SEQUENCE SRCRETAAAF GSGANVHYAA KAFLCSEVAR WISEEGLCLD VCTGGELAVA DATA SEQUENCE LHASFPPERI TLHGNNKSVS ELTAAVKAGV GHIVVDSMTE IERLDAIAGE DATA SEQUENCE AGIVQDVLVR LTVGVEAHTH EFISTAHEDQ KFGLSVASGA AMAAVRRVFA DATA SEQUENCE TDHLRLVGLH SHIGSQIFDV DGFELAAHRV IGLLRDVVGE FGPEKTAQIA DATA SEQUENCE TVDLGGGLGI SYLPSDDPPP IAELAAKLGT IVSDESTAVG LPTPKLVVEP DATA SEQUENCE GRAIAGPGTI TLYEVGTVKD VDVSATAHRR YVSVDGGMSD NIRTALYGAQ DATA SEQUENCE YDVRLVSRVS DAPPVPARLV GKHCESGDII VRDTWVPDDI RPGDLVAVAA DATA SEQUENCE TGAYCYSLSS RYNMVGRPAV VAVHAGNARL VLRRETVDDL LSLEVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 E N 0.498 120.692 120.200 -0.009 0.000 2.413 3 E HA 0.321 4.671 4.350 0.000 0.000 0.203 3 E C 0.635 177.248 176.600 0.022 0.000 0.957 3 E CA 0.146 56.544 56.400 -0.005 0.000 0.950 3 E CB 0.311 29.980 29.700 -0.050 0.000 0.957 3 E HN 0.052 nan 8.360 nan 0.000 0.497 4 L N 0.893 122.128 121.223 0.020 0.000 2.762 4 L HA 0.074 4.414 4.340 0.000 0.000 0.250 4 L C 1.231 178.119 176.870 0.030 0.000 1.160 4 L CA 0.737 55.607 54.840 0.050 0.000 0.951 4 L CB -0.540 41.562 42.059 0.072 0.000 1.148 4 L HN 0.161 nan 8.230 nan 0.000 0.424 5 L N -2.026 119.212 121.223 0.025 0.000 2.526 5 L HA 0.169 4.509 4.340 0.000 0.000 0.210 5 L C 1.331 178.193 176.870 -0.012 0.000 1.048 5 L CA 0.182 55.020 54.840 -0.003 0.000 0.852 5 L CB -0.088 41.975 42.059 0.008 0.000 1.128 5 L HN 0.216 nan 8.230 nan 0.000 0.482 6 H N 1.618 120.654 119.070 -0.055 0.000 3.070 6 H HA 0.087 4.643 4.556 0.000 0.000 0.313 6 H C -1.055 174.227 175.328 -0.077 0.000 0.997 6 H CA -0.226 55.788 56.048 -0.057 0.000 1.438 6 H CB 0.652 30.401 29.762 -0.023 0.000 1.455 6 H HN 0.053 nan 8.280 nan 0.000 0.575 7 L N 5.807 126.668 121.223 -0.603 0.000 2.297 7 L HA 0.245 4.585 4.340 0.000 0.000 0.277 7 L C 0.427 176.946 176.870 -0.585 0.000 1.040 7 L CA -0.271 54.170 54.840 -0.666 0.000 0.867 7 L CB 0.302 41.877 42.059 -0.807 0.000 1.244 7 L HN 0.690 nan 8.230 nan 0.000 0.433 8 A N 6.611 129.204 122.820 -0.379 0.000 2.567 8 A HA 0.282 4.602 4.320 0.000 0.000 0.240 8 A C -1.180 176.445 177.584 0.068 0.000 1.053 8 A CA -0.433 51.505 52.037 -0.166 0.000 0.755 8 A CB -0.225 18.831 19.000 0.094 0.000 0.978 8 A HN 0.649 nan 8.150 nan 0.000 0.507 9 P HA -0.138 nan 4.420 nan 0.000 0.221 9 P C 0.842 178.192 177.300 0.083 0.000 1.150 9 P CA 1.215 64.365 63.100 0.084 0.000 0.800 9 P CB -0.077 31.668 31.700 0.076 0.000 0.787 10 N N 0.036 118.777 118.700 0.069 0.000 2.457 10 N HA -0.040 4.700 4.740 0.000 0.000 0.180 10 N C 1.331 176.843 175.510 0.004 0.000 1.050 10 N CA 0.765 53.832 53.050 0.028 0.000 0.906 10 N CB -0.930 37.564 38.487 0.011 0.000 0.968 10 N HN 0.088 nan 8.380 nan 0.000 0.445 11 V N -1.099 118.836 119.914 0.035 0.000 2.788 11 V HA 0.177 4.297 4.120 0.000 0.000 0.241 11 V C 0.467 176.458 176.094 -0.171 0.000 1.083 11 V CA 0.201 62.454 62.300 -0.079 0.000 1.103 11 V CB -0.249 31.532 31.823 -0.070 0.000 0.800 11 V HN 0.111 nan 8.190 nan 0.000 0.476 12 W N 0.131 121.418 121.300 -0.022 0.000 2.332 12 W HA 0.490 5.150 4.660 0.000 0.000 0.351 12 W C -2.225 174.289 176.519 -0.008 0.000 1.195 12 W CA -2.413 54.927 57.345 -0.009 0.000 1.334 12 W CB -0.706 28.742 29.460 -0.019 0.000 1.206 12 W HN -0.075 nan 8.180 nan 0.000 0.637 13 P HA 0.046 nan 4.420 nan 0.000 0.268 13 P C 0.613 177.980 177.300 0.112 0.000 1.208 13 P CA 0.121 63.300 63.100 0.131 0.000 0.777 13 P CB 0.621 32.402 31.700 0.136 0.000 0.875 14 R N 1.146 121.685 120.500 0.065 0.000 2.189 14 R HA -0.020 4.320 4.340 0.000 0.000 0.223 14 R C 0.435 176.752 176.300 0.029 0.000 1.092 14 R CA 0.931 57.056 56.100 0.042 0.000 0.989 14 R CB -0.271 30.041 30.300 0.021 0.000 0.876 14 R HN 0.483 nan 8.270 nan 0.000 0.457 15 N N 0.861 119.577 118.700 0.026 0.000 2.558 15 N HA 0.051 4.791 4.740 0.000 0.000 0.281 15 N C -0.824 174.699 175.510 0.021 0.000 1.219 15 N CA 0.273 53.328 53.050 0.008 0.000 0.942 15 N CB 1.205 39.681 38.487 -0.018 0.000 1.241 15 N HN -0.016 nan 8.380 nan 0.000 0.511 16 T N 0.699 115.273 114.554 0.033 0.000 2.829 16 T HA 0.519 4.869 4.350 0.000 0.000 0.282 16 T C 0.655 175.344 174.700 -0.018 0.000 0.990 16 T CA -0.272 61.841 62.100 0.022 0.000 1.028 16 T CB 1.652 70.553 68.868 0.054 0.000 0.951 16 T HN 0.269 nan 8.240 nan 0.000 0.460 17 T N 0.719 115.252 114.554 -0.035 0.000 2.816 17 T HA 0.682 5.032 4.350 0.000 0.000 0.299 17 T C -0.833 173.832 174.700 -0.058 0.000 1.230 17 T CA -1.182 60.893 62.100 -0.041 0.000 1.007 17 T CB 1.631 70.486 68.868 -0.022 0.000 1.289 17 T HN 0.392 nan 8.240 nan 0.000 0.508 18 R N 0.805 121.274 120.500 -0.050 0.000 2.338 18 R HA 0.464 4.804 4.340 0.000 0.000 0.317 18 R C -0.528 175.755 176.300 -0.028 0.000 0.968 18 R CA -0.624 55.447 56.100 -0.048 0.000 0.849 18 R CB 0.777 31.047 30.300 -0.051 0.000 1.128 18 R HN 0.667 nan 8.270 nan 0.000 0.448 19 D N 2.207 122.593 120.400 -0.024 0.000 2.438 19 D HA -0.154 4.486 4.640 0.000 0.000 0.230 19 D C 1.283 177.576 176.300 -0.013 0.000 1.248 19 D CA 0.594 54.586 54.000 -0.014 0.000 0.883 19 D CB 0.799 41.593 40.800 -0.011 0.000 1.233 19 D HN 0.584 nan 8.370 nan 0.000 0.500 20 E N 0.469 120.664 120.200 -0.008 0.000 2.110 20 E HA -0.178 4.172 4.350 0.000 0.000 0.193 20 E C 1.597 178.193 176.600 -0.007 0.000 0.988 20 E CA 1.278 57.673 56.400 -0.007 0.000 0.804 20 E CB -0.536 29.162 29.700 -0.005 0.000 0.745 20 E HN 0.328 nan 8.360 nan 0.000 0.458 21 V N -1.844 118.066 119.914 -0.006 0.000 3.563 21 V HA 0.444 4.564 4.120 0.000 0.000 0.299 21 V C 1.200 177.289 176.094 -0.008 0.000 1.290 21 V CA 0.327 62.623 62.300 -0.005 0.000 1.201 21 V CB -0.738 31.083 31.823 -0.003 0.000 1.045 21 V HN 0.329 nan 8.190 nan 0.000 0.425 22 G N -0.068 108.724 108.800 -0.013 0.000 2.198 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 22 G C -0.051 174.833 174.900 -0.025 0.000 1.042 22 G CA 0.242 45.330 45.100 -0.020 0.000 0.791 22 G HN 0.872 nan 8.290 nan 0.000 0.502 23 V N 0.157 120.058 119.914 -0.022 0.000 2.532 23 V HA 0.544 4.664 4.120 0.000 0.000 0.295 23 V C 1.018 177.091 176.094 -0.035 0.000 1.041 23 V CA -0.839 61.447 62.300 -0.022 0.000 0.926 23 V CB 1.937 33.756 31.823 -0.008 0.000 0.992 23 V HN 0.255 nan 8.190 nan 0.000 0.457 24 V N 3.438 123.324 119.914 -0.047 0.000 2.614 24 V HA 0.255 4.375 4.120 0.000 0.000 0.291 24 V C 0.134 176.212 176.094 -0.027 0.000 1.049 24 V CA -0.123 62.136 62.300 -0.068 0.000 1.038 24 V CB 0.967 32.715 31.823 -0.125 0.000 0.980 24 V HN 1.015 nan 8.190 nan 0.000 0.481 25 C N 5.406 124.692 119.300 -0.024 0.000 2.707 25 C HA 0.668 5.128 4.460 0.000 0.000 0.313 25 C C -0.174 174.825 174.990 0.015 0.000 1.209 25 C CA -0.826 58.194 59.018 0.003 0.000 1.635 25 C CB 1.301 29.042 27.740 0.001 0.000 2.206 25 C HN 0.723 nan 8.230 nan 0.000 0.485 26 I N 2.424 123.014 120.570 0.033 0.000 2.410 26 I HA 0.432 4.602 4.170 0.000 0.000 0.286 26 I C 0.887 177.020 176.117 0.026 0.000 1.009 26 I CA -0.139 61.186 61.300 0.042 0.000 1.111 26 I CB 1.418 39.461 38.000 0.072 0.000 1.262 26 I HN 0.963 nan 8.210 nan 0.000 0.443 27 A N 4.739 127.563 122.820 0.007 0.000 2.790 27 A HA -0.187 4.133 4.320 0.000 0.000 0.277 27 A C 1.419 179.002 177.584 -0.002 0.000 1.435 27 A CA 1.310 53.337 52.037 -0.017 0.000 0.877 27 A CB -1.840 17.136 19.000 -0.040 0.000 1.007 27 A HN 1.812 nan 8.150 nan 0.000 0.613 28 G N -2.831 105.974 108.800 0.008 0.000 2.184 28 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 28 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 28 G C -0.008 174.905 174.900 0.021 0.000 0.995 28 G CA 0.037 45.144 45.100 0.011 0.000 0.651 28 G HN 1.349 nan 8.290 nan 0.000 0.511 29 I N 2.242 122.831 120.570 0.032 0.000 2.312 29 I HA 0.324 4.494 4.170 0.000 0.000 0.290 29 I C -2.130 174.010 176.117 0.039 0.000 1.008 29 I CA -2.423 58.903 61.300 0.043 0.000 1.226 29 I CB 1.641 39.680 38.000 0.064 0.000 1.371 29 I HN -0.170 nan 8.210 nan 0.000 0.468 30 P HA -0.038 nan 4.420 nan 0.000 0.265 30 P C 0.490 177.812 177.300 0.038 0.000 1.187 30 P CA -0.224 62.890 63.100 0.024 0.000 0.766 30 P CB 0.703 32.413 31.700 0.017 0.000 0.820 31 L N 2.821 124.065 121.223 0.035 0.000 2.156 31 L HA -0.088 4.252 4.340 0.000 0.000 0.208 31 L C 2.376 179.276 176.870 0.050 0.000 1.095 31 L CA 1.996 56.865 54.840 0.049 0.000 0.770 31 L CB -1.735 40.352 42.059 0.046 0.000 0.914 31 L HN 0.387 nan 8.230 nan 0.000 0.439 32 T N -1.777 112.799 114.554 0.037 0.000 2.833 32 T HA -0.232 4.118 4.350 0.000 0.000 0.269 32 T C 1.850 176.570 174.700 0.033 0.000 1.054 32 T CA 1.575 63.695 62.100 0.033 0.000 1.135 32 T CB 0.083 68.965 68.868 0.023 0.000 0.869 32 T HN 0.426 nan 8.240 nan 0.000 0.466 33 Q N -0.469 119.351 119.800 0.034 0.000 2.016 33 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 33 Q C 2.240 178.266 176.000 0.043 0.000 0.978 33 Q CA 1.077 56.897 55.803 0.027 0.000 0.833 33 Q CB -0.214 28.540 28.738 0.028 0.000 0.895 33 Q HN 0.373 nan 8.270 nan 0.000 0.427 34 L N 0.835 122.112 121.223 0.091 0.000 2.089 34 L HA -0.206 4.134 4.340 0.000 0.000 0.213 34 L C 2.378 179.351 176.870 0.172 0.000 1.079 34 L CA 2.165 57.114 54.840 0.182 0.000 0.758 34 L CB -1.471 40.690 42.059 0.170 0.000 0.891 34 L HN 0.320 nan 8.230 nan 0.000 0.433 35 A N -1.514 121.364 122.820 0.098 0.000 1.898 35 A HA -0.229 4.091 4.320 0.000 0.000 0.216 35 A C 2.179 179.795 177.584 0.053 0.000 1.181 35 A CA 1.492 53.576 52.037 0.079 0.000 0.620 35 A CB -0.371 18.662 19.000 0.055 0.000 0.819 35 A HN 0.551 nan 8.150 nan 0.000 0.442 36 Q N -0.281 119.530 119.800 0.020 0.000 2.123 36 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 36 Q C 1.918 177.885 176.000 -0.055 0.000 0.966 36 Q CA 1.523 57.321 55.803 -0.009 0.000 0.845 36 Q CB -0.133 28.594 28.738 -0.017 0.000 0.907 36 Q HN 0.819 nan 8.270 nan 0.000 0.439 37 E N -0.249 119.872 120.200 -0.132 0.000 2.046 37 E HA -0.154 4.196 4.350 0.000 0.000 0.190 37 E C 1.263 177.695 176.600 -0.280 0.000 0.982 37 E CA 1.091 57.298 56.400 -0.320 0.000 0.800 37 E CB -0.064 29.226 29.700 -0.684 0.000 0.756 37 E HN 0.466 nan 8.360 nan 0.000 0.449 38 Y N 0.371 120.687 120.300 0.027 0.000 2.497 38 Y HA 0.246 4.796 4.550 0.000 0.000 0.265 38 Y C 1.212 177.130 175.900 0.029 0.000 1.111 38 Y CA 0.106 58.225 58.100 0.031 0.000 1.288 38 Y CB 1.102 39.584 38.460 0.036 0.000 1.082 38 Y HN 0.124 nan 8.280 nan 0.000 0.536 39 G N 0.848 109.735 108.800 0.145 0.000 2.795 39 G HA2 -0.058 3.902 3.960 0.000 0.000 0.664 39 G HA3 -0.058 3.902 3.960 0.000 0.000 0.664 39 G C -0.426 174.523 174.900 0.081 0.000 1.381 39 G CA -0.441 44.715 45.100 0.092 0.000 0.853 39 G HN 0.342 nan 8.290 nan 0.000 0.545 40 T N -1.318 113.269 114.554 0.054 0.000 2.906 40 T HA 0.784 5.134 4.350 0.000 0.000 0.295 40 T C -2.963 171.757 174.700 0.034 0.000 1.075 40 T CA -1.439 60.674 62.100 0.022 0.000 1.005 40 T CB 2.417 71.300 68.868 0.025 0.000 1.136 40 T HN 0.556 nan 8.240 nan 0.000 0.498 41 P HA 0.478 nan 4.420 nan 0.000 0.269 41 P C -1.203 176.002 177.300 -0.158 0.000 1.209 41 P CA -0.494 62.529 63.100 -0.129 0.000 0.776 41 P CB 0.339 31.971 31.700 -0.113 0.000 0.876 42 L N 2.913 123.956 121.223 -0.300 0.000 2.493 42 L HA 0.511 4.851 4.340 0.000 0.000 0.265 42 L C -1.609 175.075 176.870 -0.310 0.000 0.954 42 L CA -0.407 54.324 54.840 -0.181 0.000 0.844 42 L CB 1.141 43.169 42.059 -0.052 0.000 1.302 42 L HN 0.104 nan 8.230 nan 0.000 0.405 43 F N 4.647 124.538 119.950 -0.098 0.000 2.411 43 F HA 0.526 5.053 4.527 0.000 0.000 0.355 43 F C 0.082 175.823 175.800 -0.099 0.000 1.117 43 F CA -0.307 57.624 58.000 -0.115 0.000 1.139 43 F CB 1.471 40.380 39.000 -0.151 0.000 1.120 43 F HN 0.108 nan 8.300 nan 0.000 0.493 44 V N 6.139 126.100 119.914 0.079 0.000 2.357 44 V HA 0.358 4.478 4.120 0.000 0.000 0.284 44 V C 0.064 176.215 176.094 0.094 0.000 1.018 44 V CA -0.736 61.603 62.300 0.065 0.000 0.841 44 V CB 1.271 33.129 31.823 0.058 0.000 0.991 44 V HN 0.489 nan 8.190 nan 0.000 0.437 45 I N 3.729 124.358 120.570 0.099 0.000 2.321 45 I HA 0.272 4.442 4.170 0.000 0.000 0.291 45 I C 0.281 176.487 176.117 0.150 0.000 0.998 45 I CA -0.327 61.063 61.300 0.151 0.000 1.227 45 I CB 1.263 39.389 38.000 0.211 0.000 1.368 45 I HN 0.505 nan 8.210 nan 0.000 0.466 46 D N 6.737 127.218 120.400 0.136 0.000 2.489 46 D HA -0.067 4.573 4.640 0.000 0.000 0.237 46 D C 1.301 177.637 176.300 0.060 0.000 1.212 46 D CA 0.349 54.397 54.000 0.081 0.000 1.058 46 D CB 0.367 41.213 40.800 0.077 0.000 1.098 46 D HN 0.616 nan 8.370 nan 0.000 0.509 47 E N 2.290 122.479 120.200 -0.019 0.000 2.169 47 E HA -0.267 4.083 4.350 0.000 0.000 0.202 47 E C 0.975 177.410 176.600 -0.274 0.000 1.016 47 E CA 1.236 57.447 56.400 -0.315 0.000 0.817 47 E CB 0.224 29.612 29.700 -0.521 0.000 0.736 47 E HN 0.502 nan 8.360 nan 0.000 0.462 48 D N 0.013 120.293 120.400 -0.201 0.000 2.194 48 D HA -0.142 4.498 4.640 0.000 0.000 0.204 48 D C 1.680 177.946 176.300 -0.056 0.000 0.964 48 D CA 0.647 54.536 54.000 -0.185 0.000 0.846 48 D CB -0.114 40.507 40.800 -0.297 0.000 0.962 48 D HN 0.278 nan 8.370 nan 0.000 0.490 49 D N 0.189 120.587 120.400 -0.003 0.000 2.116 49 D HA -0.214 4.426 4.640 0.000 0.000 0.193 49 D C 2.054 178.416 176.300 0.105 0.000 0.998 49 D CA 0.740 54.767 54.000 0.046 0.000 0.836 49 D CB -0.355 40.485 40.800 0.068 0.000 0.951 49 D HN 0.214 nan 8.370 nan 0.000 0.449 50 F N 1.296 121.246 119.950 -0.001 0.000 2.069 50 F HA -0.153 4.374 4.527 0.000 0.000 0.298 50 F C 2.786 178.595 175.800 0.014 0.000 1.113 50 F CA 1.492 59.525 58.000 0.054 0.000 1.214 50 F CB -0.007 39.104 39.000 0.185 0.000 0.978 50 F HN -0.144 nan 8.300 nan 0.000 0.474 51 R N -0.735 119.927 120.500 0.270 0.000 2.092 51 R HA -0.148 4.192 4.340 0.000 0.000 0.231 51 R C 2.518 178.865 176.300 0.079 0.000 1.119 51 R CA 1.255 57.443 56.100 0.147 0.000 0.970 51 R CB -0.714 29.581 30.300 -0.009 0.000 0.864 51 R HN 0.257 nan 8.270 nan 0.000 0.440 52 S N 0.522 116.250 115.700 0.046 0.000 2.382 52 S HA -0.155 4.315 4.470 0.000 0.000 0.228 52 S C 1.962 176.573 174.600 0.018 0.000 1.027 52 S CA 1.279 59.491 58.200 0.021 0.000 0.991 52 S CB 0.035 63.238 63.200 0.005 0.000 0.823 52 S HN 0.162 nan 8.310 nan 0.000 0.469 53 R N 0.059 120.563 120.500 0.007 0.000 2.062 53 R HA 0.079 4.419 4.340 0.000 0.000 0.229 53 R C 2.659 178.954 176.300 -0.009 0.000 1.128 53 R CA 1.681 57.765 56.100 -0.027 0.000 0.960 53 R CB -1.008 29.229 30.300 -0.105 0.000 0.855 53 R HN 0.507 nan 8.270 nan 0.000 0.432 54 C N -0.062 119.240 119.300 0.003 0.000 2.393 54 C HA -0.149 4.311 4.460 0.000 0.000 0.276 54 C C 2.499 177.528 174.990 0.066 0.000 1.215 54 C CA 1.021 60.070 59.018 0.052 0.000 1.743 54 C CB -0.885 26.924 27.740 0.115 0.000 2.044 54 C HN 0.478 nan 8.230 nan 0.000 0.464 55 R N 0.405 120.938 120.500 0.056 0.000 2.096 55 R HA -0.118 4.222 4.340 0.000 0.000 0.235 55 R C 2.157 178.483 176.300 0.043 0.000 1.127 55 R CA 1.388 57.517 56.100 0.048 0.000 0.968 55 R CB -0.276 30.044 30.300 0.033 0.000 0.861 55 R HN 0.651 nan 8.270 nan 0.000 0.440 56 E N -0.702 119.519 120.200 0.035 0.000 2.047 56 E HA -0.128 4.222 4.350 0.000 0.000 0.191 56 E C 1.827 178.453 176.600 0.044 0.000 0.987 56 E CA 1.689 58.104 56.400 0.026 0.000 0.799 56 E CB 0.118 29.827 29.700 0.016 0.000 0.752 56 E HN 0.295 nan 8.360 nan 0.000 0.449 57 T N 0.909 115.511 114.554 0.080 0.000 2.674 57 T HA -0.175 4.175 4.350 0.000 0.000 0.265 57 T C 2.007 176.834 174.700 0.211 0.000 1.039 57 T CA 1.207 63.404 62.100 0.163 0.000 1.150 57 T CB -0.386 68.578 68.868 0.159 0.000 0.864 57 T HN 0.248 nan 8.240 nan 0.000 0.427 58 A N 1.804 124.712 122.820 0.147 0.000 1.903 58 A HA -0.069 4.251 4.320 0.000 0.000 0.219 58 A C 2.667 180.317 177.584 0.110 0.000 1.191 58 A CA 2.351 54.468 52.037 0.134 0.000 0.638 58 A CB -1.309 17.748 19.000 0.097 0.000 0.823 58 A HN 0.551 nan 8.150 nan 0.000 0.451 59 A N -0.543 122.316 122.820 0.065 0.000 1.902 59 A HA 0.185 4.505 4.320 0.000 0.000 0.217 59 A C 2.546 180.125 177.584 -0.008 0.000 1.181 59 A CA 2.202 54.255 52.037 0.027 0.000 0.623 59 A CB -1.100 17.906 19.000 0.009 0.000 0.818 59 A HN 1.176 nan 8.150 nan 0.000 0.443 60 A N -1.000 121.791 122.820 -0.047 0.000 1.883 60 A HA -0.038 4.282 4.320 0.000 0.000 0.217 60 A C 1.616 179.013 177.584 -0.312 0.000 1.186 60 A CA 1.421 53.330 52.037 -0.215 0.000 0.624 60 A CB -0.724 18.082 19.000 -0.324 0.000 0.822 60 A HN 0.499 nan 8.150 nan 0.000 0.444 61 F N -0.560 119.380 119.950 -0.017 0.000 2.663 61 F HA 0.374 4.901 4.527 0.000 0.000 0.299 61 F C 1.827 177.623 175.800 -0.007 0.000 1.143 61 F CA 0.665 58.653 58.000 -0.021 0.000 1.387 61 F CB 0.175 39.159 39.000 -0.027 0.000 1.019 61 F HN 0.434 nan 8.300 nan 0.000 0.523 62 G N -0.140 108.716 108.800 0.093 0.000 2.383 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.229 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.229 62 G C 0.366 175.308 174.900 0.070 0.000 1.089 62 G CA 0.169 45.309 45.100 0.066 0.000 0.640 62 G HN 0.647 nan 8.290 nan 0.000 0.510 63 S N -1.630 114.128 115.700 0.097 0.000 2.595 63 S HA 0.570 5.040 4.470 0.000 0.000 0.270 63 S C 1.070 175.728 174.600 0.097 0.000 1.145 63 S CA 0.732 58.980 58.200 0.080 0.000 0.825 63 S CB 0.764 64.002 63.200 0.065 0.000 1.107 63 S HN 1.662 nan 8.310 nan 0.000 0.461 64 G N 1.101 109.951 108.800 0.084 0.000 2.509 64 G HA2 0.147 4.107 3.960 0.000 0.000 0.218 64 G HA3 0.147 4.107 3.960 0.000 0.000 0.218 64 G C 1.370 176.334 174.900 0.106 0.000 1.124 64 G CA 0.970 46.129 45.100 0.098 0.000 0.776 64 G HN 1.161 nan 8.290 nan 0.000 0.547 65 A N 1.100 123.973 122.820 0.088 0.000 2.014 65 A HA 0.017 4.337 4.320 0.000 0.000 0.218 65 A C 1.931 179.598 177.584 0.138 0.000 1.163 65 A CA 1.233 53.322 52.037 0.086 0.000 0.652 65 A CB -0.320 18.714 19.000 0.057 0.000 0.808 65 A HN 0.493 nan 8.150 nan 0.000 0.449 66 N N -0.853 117.912 118.700 0.108 0.000 2.383 66 N HA 0.196 4.936 4.740 0.000 0.000 0.192 66 N C -0.911 174.580 175.510 -0.032 0.000 1.141 66 N CA -0.065 53.013 53.050 0.046 0.000 0.851 66 N CB 0.731 39.251 38.487 0.056 0.000 0.976 66 N HN 0.191 nan 8.380 nan 0.000 0.465 67 V N 1.310 121.287 119.914 0.105 0.000 2.409 67 V HA 0.194 4.314 4.120 0.000 0.000 0.290 67 V C -0.727 175.531 176.094 0.272 0.000 1.017 67 V CA -0.785 61.557 62.300 0.070 0.000 0.841 67 V CB 1.135 32.999 31.823 0.068 0.000 1.003 67 V HN 0.243 nan 8.190 nan 0.000 0.426 68 H N 3.992 123.057 119.070 -0.009 0.000 2.488 68 H HA 0.393 4.949 4.556 0.000 0.000 0.322 68 H C -1.190 174.172 175.328 0.056 0.000 1.078 68 H CA -0.642 55.423 56.048 0.028 0.000 1.260 68 H CB 1.999 31.760 29.762 -0.001 0.000 1.425 68 H HN 0.680 nan 8.280 nan 0.000 0.471 69 Y N 2.244 122.590 120.300 0.076 0.000 2.304 69 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 69 Y C -0.617 175.277 175.900 -0.010 0.000 1.123 69 Y CA -1.220 56.895 58.100 0.024 0.000 1.218 69 Y CB 0.823 39.303 38.460 0.033 0.000 1.207 69 Y HN 0.683 nan 8.280 nan 0.000 0.495 70 A N 5.955 128.254 122.820 -0.867 0.000 2.391 70 A HA 0.558 4.878 4.320 0.000 0.000 0.316 70 A C 1.163 178.177 177.584 -0.949 0.000 1.381 70 A CA 0.057 51.693 52.037 -0.669 0.000 0.998 70 A CB -0.555 18.220 19.000 -0.376 0.000 1.147 70 A HN 1.212 nan 8.150 nan 0.000 0.545 71 A N 3.569 126.018 122.820 -0.619 0.000 1.948 71 A HA -0.232 4.088 4.320 0.000 0.000 0.220 71 A C 2.086 179.512 177.584 -0.263 0.000 1.177 71 A CA 2.026 53.835 52.037 -0.381 0.000 0.636 71 A CB -0.466 18.412 19.000 -0.203 0.000 0.815 71 A HN 0.920 nan 8.150 nan 0.000 0.449 72 K N -0.354 119.925 120.400 -0.202 0.000 2.218 72 K HA -0.061 4.259 4.320 0.000 0.000 0.205 72 K C 1.892 178.405 176.600 -0.144 0.000 1.046 72 K CA 1.445 57.695 56.287 -0.061 0.000 0.933 72 K CB -0.555 31.978 32.500 0.054 0.000 0.728 72 K HN 0.327 nan 8.250 nan 0.000 0.454 73 A N 1.089 123.668 122.820 -0.402 0.000 1.898 73 A HA 0.043 4.363 4.320 0.000 0.000 0.216 73 A C 0.687 178.165 177.584 -0.176 0.000 1.181 73 A CA 0.947 52.513 52.037 -0.785 0.000 0.620 73 A CB -0.194 18.457 19.000 -0.582 0.000 0.819 73 A HN 0.512 nan 8.150 nan 0.000 0.442 74 F N -2.437 117.438 119.950 -0.125 0.000 2.660 74 F HA 0.530 5.057 4.527 0.000 0.000 0.320 74 F C -2.104 173.726 175.800 0.049 0.000 1.099 74 F CA -1.473 56.512 58.000 -0.025 0.000 1.061 74 F CB 0.912 39.903 39.000 -0.016 0.000 1.300 74 F HN 0.078 nan 8.300 nan 0.000 0.479 75 L N 7.227 128.031 121.223 -0.698 0.000 2.455 75 L HA 0.904 5.244 4.340 0.000 0.000 0.264 75 L C -1.335 175.070 176.870 -0.775 0.000 0.968 75 L CA -0.340 54.115 54.840 -0.642 0.000 0.827 75 L CB 1.799 43.699 42.059 -0.265 0.000 1.317 75 L HN 1.033 nan 8.230 nan 0.000 0.407 76 C N 0.339 119.216 119.300 -0.705 0.000 3.312 76 C HA 0.541 5.001 4.460 0.000 0.000 0.332 76 C C 1.499 176.277 174.990 -0.353 0.000 1.340 76 C CA -0.072 58.671 59.018 -0.458 0.000 1.265 76 C CB 1.028 28.478 27.740 -0.483 0.000 1.563 76 C HN 0.810 nan 8.230 nan 0.000 0.471 77 S N 0.374 115.956 115.700 -0.197 0.000 2.380 77 S HA -0.251 4.219 4.470 0.000 0.000 0.229 77 S C 1.649 176.123 174.600 -0.211 0.000 1.043 77 S CA 2.506 60.638 58.200 -0.113 0.000 1.038 77 S CB -0.434 62.770 63.200 0.007 0.000 0.872 77 S HN 0.964 nan 8.310 nan 0.000 0.456 78 E N 1.060 121.078 120.200 -0.303 0.000 2.058 78 E HA -0.124 4.226 4.350 0.000 0.000 0.194 78 E C 1.887 177.957 176.600 -0.884 0.000 0.997 78 E CA 1.381 57.522 56.400 -0.432 0.000 0.801 78 E CB -0.384 29.080 29.700 -0.393 0.000 0.746 78 E HN 0.290 nan 8.360 nan 0.000 0.450 79 V N 0.784 120.112 119.914 -0.977 0.000 2.427 79 V HA -0.235 3.885 4.120 0.000 0.000 0.248 79 V C 2.356 178.159 176.094 -0.485 0.000 1.051 79 V CA 1.647 63.302 62.300 -1.075 0.000 1.048 79 V CB -0.965 30.336 31.823 -0.870 0.000 0.666 79 V HN 0.467 nan 8.190 nan 0.000 0.456 80 A N -0.007 122.638 122.820 -0.291 0.000 1.883 80 A HA -0.297 4.023 4.320 0.000 0.000 0.217 80 A C 2.426 180.102 177.584 0.154 0.000 1.186 80 A CA 2.230 54.251 52.037 -0.025 0.000 0.624 80 A CB -0.644 18.357 19.000 0.002 0.000 0.822 80 A HN 0.447 nan 8.150 nan 0.000 0.444 81 R N -1.427 119.093 120.500 0.032 0.000 2.091 81 R HA -0.209 4.131 4.340 0.000 0.000 0.238 81 R C 1.980 178.405 176.300 0.208 0.000 1.136 81 R CA 1.958 58.115 56.100 0.096 0.000 0.959 81 R CB -0.297 30.038 30.300 0.059 0.000 0.856 81 R HN 0.746 nan 8.270 nan 0.000 0.437 82 W N 0.649 121.917 121.300 -0.052 0.000 2.379 82 W HA -0.124 4.536 4.660 0.000 0.000 0.307 82 W C 2.044 178.582 176.519 0.032 0.000 1.200 82 W CA 0.040 57.345 57.345 -0.067 0.000 1.297 82 W CB -0.966 28.355 29.460 -0.232 0.000 1.140 82 W HN 0.060 nan 8.180 nan 0.000 0.507 83 I N 0.269 121.020 120.570 0.303 0.000 2.127 83 I HA -0.320 3.850 4.170 0.000 0.000 0.241 83 I C 2.611 178.928 176.117 0.334 0.000 1.075 83 I CA 2.019 63.506 61.300 0.312 0.000 1.334 83 I CB -1.844 36.327 38.000 0.284 0.000 1.040 83 I HN 0.000 nan 8.210 nan 0.000 0.405 84 S N 0.522 116.451 115.700 0.383 0.000 2.368 84 S HA -0.263 4.207 4.470 0.000 0.000 0.226 84 S C 1.905 176.495 174.600 -0.017 0.000 1.044 84 S CA 2.015 60.199 58.200 -0.027 0.000 1.062 84 S CB -0.223 62.808 63.200 -0.281 0.000 0.931 84 S HN 0.490 nan 8.310 nan 0.000 0.440 85 E N 0.057 120.286 120.200 0.049 0.000 2.204 85 E HA -0.099 4.251 4.350 0.000 0.000 0.195 85 E C 1.902 178.528 176.600 0.043 0.000 0.990 85 E CA 1.039 57.457 56.400 0.030 0.000 0.821 85 E CB -0.039 29.689 29.700 0.046 0.000 0.750 85 E HN 0.512 nan 8.360 nan 0.000 0.477 86 E N -0.516 119.738 120.200 0.090 0.000 2.481 86 E HA 0.000 4.350 4.350 0.000 0.000 0.195 86 E C 1.027 177.673 176.600 0.077 0.000 1.047 86 E CA 0.634 57.087 56.400 0.088 0.000 0.867 86 E CB 0.665 30.443 29.700 0.130 0.000 0.858 86 E HN 0.365 nan 8.360 nan 0.000 0.513 87 G N 1.298 110.137 108.800 0.065 0.000 2.149 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 87 G C 0.176 175.127 174.900 0.085 0.000 1.018 87 G CA 0.239 45.367 45.100 0.047 0.000 0.728 87 G HN 0.164 nan 8.290 nan 0.000 0.508 88 L N -0.952 120.357 121.223 0.143 0.000 2.331 88 L HA 0.645 4.985 4.340 0.000 0.000 0.268 88 L C 1.203 178.213 176.870 0.232 0.000 1.015 88 L CA -1.215 53.731 54.840 0.176 0.000 0.807 88 L CB 1.213 43.393 42.059 0.201 0.000 1.293 88 L HN 0.213 nan 8.230 nan 0.000 0.451 89 C N 0.935 120.327 119.300 0.153 0.000 2.396 89 C HA 0.620 5.080 4.460 0.000 0.000 0.359 89 C C 0.069 175.075 174.990 0.026 0.000 1.307 89 C CA -0.442 58.606 59.018 0.049 0.000 2.392 89 C CB 1.171 28.651 27.740 -0.434 0.000 2.245 89 C HN 0.517 nan 8.230 nan 0.000 0.615 90 L N 1.552 122.669 121.223 -0.178 0.000 2.438 90 L HA 0.481 4.821 4.340 0.000 0.000 0.270 90 L C -1.366 175.372 176.870 -0.220 0.000 0.972 90 L CA 0.180 54.847 54.840 -0.289 0.000 0.831 90 L CB 1.351 42.882 42.059 -0.880 0.000 1.273 90 L HN 0.575 nan 8.230 nan 0.000 0.405 91 D N 3.947 124.280 120.400 -0.112 0.000 2.232 91 D HA 0.535 5.175 4.640 0.000 0.000 0.242 91 D C -0.388 175.869 176.300 -0.072 0.000 1.093 91 D CA 0.154 54.144 54.000 -0.017 0.000 0.845 91 D CB 1.916 42.775 40.800 0.098 0.000 1.124 91 D HN 0.365 nan 8.370 nan 0.000 0.467 92 V N -0.488 119.398 119.914 -0.048 0.000 2.919 92 V HA 0.545 4.665 4.120 0.000 0.000 0.316 92 V C 0.468 176.564 176.094 0.003 0.000 1.077 92 V CA -0.732 61.535 62.300 -0.055 0.000 0.977 92 V CB 1.617 33.394 31.823 -0.077 0.000 1.039 92 V HN 0.674 nan 8.190 nan 0.000 0.441 93 C N 1.379 120.678 119.300 -0.000 0.000 2.683 93 C HA 0.461 4.921 4.460 0.000 0.000 0.491 93 C C 1.315 176.324 174.990 0.032 0.000 1.342 93 C CA 1.268 60.307 59.018 0.035 0.000 2.476 93 C CB 0.028 27.781 27.740 0.022 0.000 3.150 93 C HN 1.257 nan 8.230 nan 0.000 0.551 94 T N -2.549 112.013 114.554 0.013 0.000 2.762 94 T HA 0.539 4.889 4.350 0.000 0.000 0.272 94 T C 1.327 176.026 174.700 -0.002 0.000 0.982 94 T CA 0.545 62.652 62.100 0.012 0.000 1.013 94 T CB 0.648 69.525 68.868 0.014 0.000 1.309 94 T HN 0.296 nan 8.240 nan 0.000 0.572 95 G N 0.110 108.909 108.800 -0.002 0.000 2.459 95 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 95 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 95 G C 1.604 176.497 174.900 -0.012 0.000 1.183 95 G CA 0.876 45.972 45.100 -0.006 0.000 0.776 95 G HN 1.074 nan 8.290 nan 0.000 0.552 96 G N 0.465 109.258 108.800 -0.013 0.000 2.469 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 96 G C 1.632 176.513 174.900 -0.031 0.000 1.150 96 G CA 1.200 46.287 45.100 -0.021 0.000 0.763 96 G HN 0.526 nan 8.290 nan 0.000 0.561 97 E N -0.453 119.728 120.200 -0.031 0.000 2.077 97 E HA -0.115 4.235 4.350 0.000 0.000 0.193 97 E C 2.410 178.978 176.600 -0.054 0.000 0.989 97 E CA 0.794 57.164 56.400 -0.050 0.000 0.800 97 E CB -0.181 29.487 29.700 -0.053 0.000 0.746 97 E HN 0.343 nan 8.360 nan 0.000 0.452 98 L N 0.958 122.159 121.223 -0.037 0.000 2.046 98 L HA -0.154 4.186 4.340 0.000 0.000 0.208 98 L C 2.142 179.006 176.870 -0.011 0.000 1.077 98 L CA 2.079 56.902 54.840 -0.028 0.000 0.747 98 L CB -0.713 41.336 42.059 -0.017 0.000 0.896 98 L HN 0.025 nan 8.230 nan 0.000 0.432 99 A N -1.071 121.743 122.820 -0.010 0.000 1.845 99 A HA -0.157 4.163 4.320 0.000 0.000 0.215 99 A C 2.272 179.866 177.584 0.016 0.000 1.195 99 A CA 2.111 54.149 52.037 0.003 0.000 0.616 99 A CB -1.249 17.743 19.000 -0.013 0.000 0.832 99 A HN 0.275 nan 8.150 nan 0.000 0.443 100 V N 0.027 119.929 119.914 -0.020 0.000 2.324 100 V HA -0.324 3.796 4.120 0.000 0.000 0.250 100 V C 3.042 179.155 176.094 0.032 0.000 1.060 100 V CA 2.202 64.492 62.300 -0.017 0.000 1.042 100 V CB -1.240 30.542 31.823 -0.069 0.000 0.650 100 V HN 0.644 nan 8.190 nan 0.000 0.450 101 A N -0.875 121.943 122.820 -0.003 0.000 1.930 101 A HA -0.130 4.190 4.320 0.000 0.000 0.217 101 A C 2.097 179.742 177.584 0.102 0.000 1.175 101 A CA 1.574 53.619 52.037 0.013 0.000 0.627 101 A CB -0.431 18.521 19.000 -0.081 0.000 0.815 101 A HN 0.407 nan 8.150 nan 0.000 0.443 102 L N -0.741 120.533 121.223 0.085 0.000 2.005 102 L HA -0.139 4.201 4.340 0.000 0.000 0.207 102 L C 2.437 179.364 176.870 0.095 0.000 1.072 102 L CA 2.192 57.086 54.840 0.089 0.000 0.744 102 L CB -1.281 40.817 42.059 0.064 0.000 0.895 102 L HN 0.669 nan 8.230 nan 0.000 0.433 103 H N -0.064 119.009 119.070 0.006 0.000 2.394 103 H HA -0.165 4.391 4.556 0.000 0.000 0.297 103 H C 1.441 176.769 175.328 0.000 0.000 1.113 103 H CA 1.550 57.597 56.048 -0.002 0.000 1.277 103 H CB 0.379 30.133 29.762 -0.014 0.000 1.370 103 H HN 0.315 nan 8.280 nan 0.000 0.506 104 A N 0.738 123.598 122.820 0.066 0.000 2.291 104 A HA 0.075 4.395 4.320 0.000 0.000 0.220 104 A C 1.126 178.713 177.584 0.004 0.000 1.262 104 A CA 0.617 52.657 52.037 0.005 0.000 0.867 104 A CB -0.669 18.370 19.000 0.064 0.000 0.888 104 A HN 0.547 nan 8.150 nan 0.000 0.487 105 S N -1.002 114.694 115.700 -0.007 0.000 3.230 105 S HA -0.254 4.216 4.470 0.000 0.000 0.309 105 S C -0.116 174.500 174.600 0.027 0.000 0.859 105 S CA 0.616 58.821 58.200 0.009 0.000 1.323 105 S CB -2.261 60.914 63.200 -0.041 0.000 0.875 105 S HN 0.659 nan 8.310 nan 0.000 0.469 106 F N 2.381 122.314 119.950 -0.029 0.000 2.484 106 F HA 0.426 4.953 4.527 -0.000 0.000 0.360 106 F C -1.955 173.832 175.800 -0.022 0.000 1.101 106 F CA -2.196 55.790 58.000 -0.023 0.000 1.251 106 F CB 0.533 39.521 39.000 -0.020 0.000 1.132 106 F HN 0.114 nan 8.300 nan 0.000 0.570 107 P HA 0.095 nan 4.420 nan 0.000 0.265 107 P C -2.265 175.085 177.300 0.083 0.000 1.222 107 P CA -0.930 62.086 63.100 -0.139 0.000 0.767 107 P CB 0.571 32.104 31.700 -0.278 0.000 0.801 108 P HA -0.175 nan 4.420 nan 0.000 0.218 108 P C 0.986 178.336 177.300 0.083 0.000 1.149 108 P CA 1.312 64.476 63.100 0.107 0.000 0.817 108 P CB -0.042 31.694 31.700 0.061 0.000 0.785 109 E N -0.244 119.986 120.200 0.051 0.000 2.284 109 E HA -0.185 4.165 4.350 0.000 0.000 0.200 109 E C 1.654 178.272 176.600 0.030 0.000 1.008 109 E CA 1.121 57.549 56.400 0.046 0.000 0.829 109 E CB -0.728 28.986 29.700 0.024 0.000 0.744 109 E HN 0.285 nan 8.360 nan 0.000 0.491 110 R N -0.142 120.395 120.500 0.062 0.000 2.397 110 R HA 0.311 4.651 4.340 0.000 0.000 0.241 110 R C -0.001 176.343 176.300 0.072 0.000 0.914 110 R CA -0.158 55.980 56.100 0.063 0.000 1.071 110 R CB 0.479 30.859 30.300 0.133 0.000 1.116 110 R HN 0.143 nan 8.270 nan 0.000 0.524 111 I N 0.298 120.904 120.570 0.059 0.000 2.566 111 I HA 0.243 4.413 4.170 0.000 0.000 0.303 111 I C -0.039 176.029 176.117 -0.082 0.000 0.983 111 I CA -0.304 60.970 61.300 -0.043 0.000 1.235 111 I CB 2.072 40.072 38.000 0.001 0.000 1.386 111 I HN -0.140 nan 8.210 nan 0.000 0.494 112 T N 5.652 120.138 114.554 -0.114 0.000 2.879 112 T HA 0.401 4.751 4.350 0.000 0.000 0.290 112 T C -0.810 173.814 174.700 -0.127 0.000 0.993 112 T CA -0.396 61.649 62.100 -0.091 0.000 0.975 112 T CB 1.689 70.512 68.868 -0.074 0.000 0.981 112 T HN 0.215 nan 8.240 nan 0.000 0.439 113 L N 4.676 125.810 121.223 -0.148 0.000 2.289 113 L HA 0.512 4.852 4.340 0.000 0.000 0.285 113 L C -0.423 176.293 176.870 -0.255 0.000 1.049 113 L CA -0.039 54.723 54.840 -0.131 0.000 0.804 113 L CB 0.341 42.357 42.059 -0.072 0.000 1.195 113 L HN 0.638 nan 8.230 nan 0.000 0.428 114 H N 3.016 122.042 119.070 -0.073 0.000 2.710 114 H HA 0.887 5.443 4.556 0.000 0.000 0.361 114 H C -0.262 175.051 175.328 -0.024 0.000 1.175 114 H CA -0.304 55.687 56.048 -0.095 0.000 1.206 114 H CB 2.166 31.831 29.762 -0.162 0.000 1.750 114 H HN 0.787 nan 8.280 nan 0.000 0.553 115 G N 0.309 109.229 108.800 0.200 0.000 2.318 115 G HA2 -0.122 3.838 3.960 0.000 0.000 0.302 115 G HA3 -0.122 3.838 3.960 0.000 0.000 0.302 115 G C -0.036 175.019 174.900 0.259 0.000 1.633 115 G CA -0.373 44.867 45.100 0.233 0.000 0.965 115 G HN 0.724 nan 8.290 nan 0.000 0.698 116 N N -0.376 118.483 118.700 0.265 0.000 2.412 116 N HA 0.039 4.779 4.740 0.000 0.000 0.184 116 N C 0.629 176.132 175.510 -0.011 0.000 1.101 116 N CA 0.797 53.878 53.050 0.051 0.000 0.881 116 N CB 0.410 38.662 38.487 -0.392 0.000 0.969 116 N HN 0.513 nan 8.380 nan 0.000 0.459 117 N N -0.033 118.676 118.700 0.015 0.000 2.605 117 N HA 0.053 4.793 4.740 0.000 0.000 0.265 117 N C -1.325 174.190 175.510 0.010 0.000 1.625 117 N CA -0.374 52.673 53.050 -0.004 0.000 0.862 117 N CB 0.268 38.740 38.487 -0.025 0.000 1.415 117 N HN 0.067 nan 8.380 nan 0.000 0.513 118 K N 1.083 121.494 120.400 0.018 0.000 2.436 118 K HA 0.076 4.396 4.320 0.000 0.000 0.275 118 K C 0.589 177.191 176.600 0.004 0.000 0.999 118 K CA 0.102 56.397 56.287 0.014 0.000 0.980 118 K CB 0.848 33.355 32.500 0.012 0.000 0.919 118 K HN 0.322 nan 8.250 nan 0.000 0.484 119 S N 0.722 116.424 115.700 0.002 0.000 2.646 119 S HA 0.131 4.601 4.470 0.000 0.000 0.276 119 S C 1.370 175.969 174.600 -0.002 0.000 1.222 119 S CA -1.040 57.160 58.200 -0.001 0.000 1.014 119 S CB 1.465 64.664 63.200 -0.001 0.000 0.991 119 S HN 0.313 nan 8.310 nan 0.000 0.533 120 V N 2.236 122.149 119.914 -0.002 0.000 2.282 120 V HA -0.234 3.886 4.120 0.000 0.000 0.249 120 V C 2.990 179.081 176.094 -0.004 0.000 1.057 120 V CA 2.649 64.947 62.300 -0.003 0.000 1.032 120 V CB -1.631 30.191 31.823 -0.002 0.000 0.645 120 V HN 1.073 nan 8.190 nan 0.000 0.447 121 S N -0.246 115.452 115.700 -0.003 0.000 2.370 121 S HA -0.280 4.190 4.470 0.000 0.000 0.226 121 S C 1.802 176.400 174.600 -0.004 0.000 1.033 121 S CA 1.780 59.977 58.200 -0.004 0.000 1.011 121 S CB -0.550 62.648 63.200 -0.003 0.000 0.852 121 S HN 0.728 nan 8.310 nan 0.000 0.457 122 E N 1.278 121.476 120.200 -0.003 0.000 2.077 122 E HA -0.015 4.335 4.350 0.000 0.000 0.193 122 E C 2.107 178.704 176.600 -0.006 0.000 0.989 122 E CA 1.257 57.654 56.400 -0.003 0.000 0.800 122 E CB -0.353 29.347 29.700 -0.001 0.000 0.746 122 E HN 0.498 nan 8.360 nan 0.000 0.452 123 L N 0.515 121.734 121.223 -0.006 0.000 2.056 123 L HA -0.147 4.193 4.340 0.000 0.000 0.207 123 L C 2.554 179.418 176.870 -0.010 0.000 1.078 123 L CA 1.106 55.940 54.840 -0.010 0.000 0.749 123 L CB -0.549 41.505 42.059 -0.009 0.000 0.901 123 L HN 0.163 nan 8.230 nan 0.000 0.433 124 T N 0.184 114.732 114.554 -0.009 0.000 2.665 124 T HA -0.256 4.094 4.350 0.000 0.000 0.268 124 T C 1.988 176.683 174.700 -0.009 0.000 1.035 124 T CA 1.583 63.677 62.100 -0.010 0.000 1.151 124 T CB -0.333 68.530 68.868 -0.009 0.000 0.862 124 T HN 0.461 nan 8.240 nan 0.000 0.438 125 A N 1.109 123.925 122.820 -0.006 0.000 1.972 125 A HA 0.195 4.515 4.320 0.000 0.000 0.219 125 A C 2.562 180.145 177.584 -0.002 0.000 1.169 125 A CA 1.775 53.810 52.037 -0.003 0.000 0.635 125 A CB -0.875 18.124 19.000 -0.001 0.000 0.810 125 A HN 0.530 nan 8.150 nan 0.000 0.446 126 A N -0.136 122.681 122.820 -0.005 0.000 1.898 126 A HA 0.113 4.433 4.320 0.000 0.000 0.214 126 A C 2.296 179.878 177.584 -0.004 0.000 1.183 126 A CA 1.636 53.670 52.037 -0.005 0.000 0.622 126 A CB -1.097 17.897 19.000 -0.011 0.000 0.824 126 A HN 1.075 nan 8.150 nan 0.000 0.444 127 V N -1.304 118.605 119.914 -0.009 0.000 2.343 127 V HA -0.232 3.888 4.120 0.000 0.000 0.247 127 V C 2.161 178.250 176.094 -0.009 0.000 1.051 127 V CA 2.494 64.787 62.300 -0.012 0.000 1.036 127 V CB -1.022 30.790 31.823 -0.020 0.000 0.654 127 V HN 0.505 nan 8.190 nan 0.000 0.451 128 K N 0.975 121.370 120.400 -0.008 0.000 2.074 128 K HA -0.128 4.192 4.320 0.000 0.000 0.209 128 K C 2.161 178.761 176.600 0.000 0.000 1.048 128 K CA 1.881 58.164 56.287 -0.006 0.000 0.926 128 K CB -0.527 31.970 32.500 -0.005 0.000 0.713 128 K HN 0.614 nan 8.250 nan 0.000 0.444 129 A N -0.046 122.777 122.820 0.005 0.000 2.167 129 A HA 0.138 4.458 4.320 0.000 0.000 0.214 129 A C 1.053 178.646 177.584 0.014 0.000 1.151 129 A CA 0.959 53.002 52.037 0.012 0.000 0.735 129 A CB -0.320 18.691 19.000 0.018 0.000 0.802 129 A HN 0.518 nan 8.150 nan 0.000 0.467 130 G N -1.173 107.633 108.800 0.010 0.000 2.341 130 G HA2 -0.161 3.799 3.960 0.000 0.000 0.278 130 G HA3 -0.161 3.799 3.960 0.000 0.000 0.278 130 G C 0.571 175.487 174.900 0.026 0.000 1.111 130 G CA 0.209 45.317 45.100 0.014 0.000 0.982 130 G HN 0.554 nan 8.290 nan 0.000 0.502 131 V N -0.253 119.675 119.914 0.023 0.000 2.453 131 V HA 0.291 4.411 4.120 0.000 0.000 0.247 131 V C 2.670 178.801 176.094 0.062 0.000 1.048 131 V CA 3.376 65.695 62.300 0.033 0.000 1.049 131 V CB -0.402 31.429 31.823 0.013 0.000 0.672 131 V HN 2.188 nan 8.190 nan 0.000 0.457 132 G N -1.143 107.697 108.800 0.066 0.000 2.345 132 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 132 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 132 G C 0.088 175.147 174.900 0.264 0.000 1.058 132 G CA 0.191 45.382 45.100 0.151 0.000 0.632 132 G HN 0.607 nan 8.290 nan 0.000 0.508 133 H N -0.266 118.780 119.070 -0.039 0.000 2.865 133 H HA 0.755 5.311 4.556 0.000 0.000 0.362 133 H C -0.454 174.819 175.328 -0.092 0.000 1.114 133 H CA -0.442 55.575 56.048 -0.053 0.000 1.208 133 H CB 1.465 31.206 29.762 -0.035 0.000 1.727 133 H HN 0.346 nan 8.280 nan 0.000 0.534 134 I N 2.746 123.286 120.570 -0.049 0.000 2.499 134 I HA 0.256 4.426 4.170 0.000 0.000 0.288 134 I C -0.580 175.458 176.117 -0.132 0.000 1.048 134 I CA -1.095 60.145 61.300 -0.100 0.000 1.062 134 I CB 2.300 40.253 38.000 -0.078 0.000 1.238 134 I HN 0.219 nan 8.210 nan 0.000 0.426 135 V N 6.614 126.393 119.914 -0.225 0.000 2.368 135 V HA 0.168 4.288 4.120 0.000 0.000 0.266 135 V C 0.370 176.393 176.094 -0.119 0.000 1.045 135 V CA -0.621 61.551 62.300 -0.214 0.000 0.899 135 V CB 1.225 32.787 31.823 -0.436 0.000 1.006 135 V HN 0.528 nan 8.190 nan 0.000 0.470 136 V N 1.816 121.691 119.914 -0.065 0.000 2.686 136 V HA 0.534 4.654 4.120 0.000 0.000 0.295 136 V C 0.331 176.433 176.094 0.013 0.000 1.057 136 V CA -0.017 62.267 62.300 -0.027 0.000 1.012 136 V CB 1.645 33.448 31.823 -0.034 0.000 1.006 136 V HN 0.795 nan 8.190 nan 0.000 0.477 137 D N 1.282 121.704 120.400 0.037 0.000 2.480 137 D HA 0.211 4.851 4.640 0.000 0.000 0.243 137 D C 0.531 176.863 176.300 0.054 0.000 1.120 137 D CA 0.841 54.888 54.000 0.079 0.000 0.835 137 D CB 0.768 41.648 40.800 0.133 0.000 1.204 137 D HN 0.999 nan 8.370 nan 0.000 0.513 138 S N -1.070 114.647 115.700 0.028 0.000 2.618 138 S HA 0.314 4.784 4.470 0.000 0.000 0.277 138 S C 0.815 175.420 174.600 0.008 0.000 1.138 138 S CA -0.765 57.445 58.200 0.017 0.000 0.844 138 S CB 1.367 64.572 63.200 0.009 0.000 1.127 138 S HN -0.156 nan 8.310 nan 0.000 0.474 139 M N 1.286 120.890 119.600 0.007 0.000 2.159 139 M HA -0.051 4.429 4.480 0.000 0.000 0.263 139 M C 2.050 178.352 176.300 0.003 0.000 1.063 139 M CA 1.802 57.105 55.300 0.005 0.000 1.110 139 M CB -2.158 30.447 32.600 0.008 0.000 1.374 139 M HN 0.898 nan 8.290 nan 0.000 0.411 140 T N 0.050 114.606 114.554 0.003 0.000 2.720 140 T HA -0.201 4.149 4.350 0.000 0.000 0.268 140 T C 1.762 176.463 174.700 0.002 0.000 1.037 140 T CA 1.720 63.822 62.100 0.002 0.000 1.144 140 T CB -0.281 68.587 68.868 -0.000 0.000 0.864 140 T HN 0.495 nan 8.240 nan 0.000 0.444 141 E N 0.541 120.742 120.200 0.002 0.000 2.118 141 E HA -0.130 4.220 4.350 0.000 0.000 0.195 141 E C 2.117 178.716 176.600 -0.003 0.000 0.992 141 E CA 0.895 57.295 56.400 0.000 0.000 0.804 141 E CB -0.143 29.559 29.700 0.002 0.000 0.741 141 E HN 0.435 nan 8.360 nan 0.000 0.458 142 I N 1.386 121.953 120.570 -0.005 0.000 2.226 142 I HA -0.236 3.934 4.170 0.000 0.000 0.245 142 I C 2.201 178.319 176.117 0.002 0.000 1.100 142 I CA 1.105 62.400 61.300 -0.008 0.000 1.374 142 I CB -0.869 37.123 38.000 -0.013 0.000 1.057 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 E N 1.324 121.528 120.200 0.006 0.000 2.017 143 E HA -0.180 4.170 4.350 0.000 0.000 0.193 143 E C 2.226 178.837 176.600 0.018 0.000 0.997 143 E CA 1.055 57.463 56.400 0.013 0.000 0.804 143 E CB -0.520 29.187 29.700 0.011 0.000 0.757 143 E HN 0.472 nan 8.360 nan 0.000 0.448 144 R N 0.626 121.133 120.500 0.011 0.000 2.112 144 R HA -0.131 4.209 4.340 0.000 0.000 0.242 144 R C 2.614 178.921 176.300 0.011 0.000 1.137 144 R CA 1.333 57.438 56.100 0.010 0.000 0.944 144 R CB -0.578 29.725 30.300 0.004 0.000 0.857 144 R HN 0.168 nan 8.270 nan 0.000 0.435 145 L N 0.587 121.814 121.223 0.008 0.000 2.005 145 L HA -0.219 4.121 4.340 0.000 0.000 0.207 145 L C 1.996 178.881 176.870 0.025 0.000 1.072 145 L CA 2.019 56.863 54.840 0.006 0.000 0.744 145 L CB -0.499 41.556 42.059 -0.006 0.000 0.895 145 L HN 0.224 nan 8.230 nan 0.000 0.433 146 D N -0.407 120.019 120.400 0.045 0.000 2.123 146 D HA -0.212 4.428 4.640 0.000 0.000 0.196 146 D C 2.090 178.488 176.300 0.162 0.000 0.992 146 D CA 1.559 55.623 54.000 0.107 0.000 0.833 146 D CB 0.160 41.010 40.800 0.082 0.000 0.954 146 D HN 0.395 nan 8.370 nan 0.000 0.455 147 A N 0.071 122.950 122.820 0.097 0.000 1.877 147 A HA -0.124 4.196 4.320 0.000 0.000 0.216 147 A C 2.415 180.001 177.584 0.004 0.000 1.186 147 A CA 1.345 53.424 52.037 0.070 0.000 0.620 147 A CB -0.862 18.163 19.000 0.042 0.000 0.822 147 A HN 0.391 nan 8.150 nan 0.000 0.443 148 I N -0.264 120.305 120.570 -0.001 0.000 2.361 148 I HA -0.262 3.908 4.170 0.000 0.000 0.251 148 I C 2.819 178.904 176.117 -0.053 0.000 1.133 148 I CA 0.959 62.244 61.300 -0.024 0.000 1.413 148 I CB -0.168 37.824 38.000 -0.014 0.000 1.073 148 I HN 0.365 nan 8.210 nan 0.000 0.424 149 A N 0.490 123.280 122.820 -0.051 0.000 1.968 149 A HA -0.004 4.316 4.320 0.000 0.000 0.217 149 A C 2.386 179.841 177.584 -0.216 0.000 1.169 149 A CA 1.513 53.505 52.037 -0.076 0.000 0.638 149 A CB -1.056 17.936 19.000 -0.013 0.000 0.812 149 A HN 0.438 nan 8.150 nan 0.000 0.446 150 G N -0.412 108.140 108.800 -0.414 0.000 2.395 150 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 150 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 150 G C 1.331 176.013 174.900 -0.364 0.000 1.177 150 G CA 0.714 45.301 45.100 -0.855 0.000 0.794 150 G HN 0.577 nan 8.290 nan 0.000 0.532 151 E N 0.638 120.715 120.200 -0.205 0.000 2.219 151 E HA -0.125 4.225 4.350 0.000 0.000 0.198 151 E C 2.529 179.072 176.600 -0.094 0.000 0.998 151 E CA 0.922 57.255 56.400 -0.112 0.000 0.818 151 E CB -0.101 29.558 29.700 -0.068 0.000 0.741 151 E HN 0.444 nan 8.360 nan 0.000 0.477 152 A N -0.051 122.707 122.820 -0.103 0.000 2.308 152 A HA 0.333 4.653 4.320 0.000 0.000 0.217 152 A C 1.637 179.178 177.584 -0.071 0.000 1.216 152 A CA 0.703 52.698 52.037 -0.070 0.000 0.864 152 A CB 0.155 19.122 19.000 -0.055 0.000 0.902 152 A HN 0.283 nan 8.150 nan 0.000 0.499 153 G N -0.374 108.363 108.800 -0.105 0.000 2.143 153 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 153 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 153 G C 0.125 174.990 174.900 -0.059 0.000 0.991 153 G CA 0.727 45.777 45.100 -0.083 0.000 0.689 153 G HN 1.413 nan 8.290 nan 0.000 0.522 154 I N -3.404 117.126 120.570 -0.067 0.000 3.170 154 I HA 0.878 5.048 4.170 0.000 0.000 0.312 154 I C -0.034 176.080 176.117 -0.004 0.000 1.085 154 I CA -1.827 59.456 61.300 -0.028 0.000 0.999 154 I CB 2.154 40.140 38.000 -0.023 0.000 1.233 154 I HN -0.042 nan 8.210 nan 0.000 0.467 155 V N 2.708 122.631 119.914 0.014 0.000 2.293 155 V HA 0.354 4.474 4.120 0.000 0.000 0.275 155 V C -0.236 175.855 176.094 -0.004 0.000 1.021 155 V CA -0.381 61.936 62.300 0.029 0.000 0.815 155 V CB 0.611 32.456 31.823 0.036 0.000 1.025 155 V HN 0.806 nan 8.190 nan 0.000 0.448 156 Q N 3.747 123.541 119.800 -0.010 0.000 2.296 156 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 156 Q C -0.228 175.720 176.000 -0.086 0.000 1.026 156 Q CA 0.148 55.924 55.803 -0.045 0.000 0.912 156 Q CB 0.492 29.209 28.738 -0.036 0.000 1.198 156 Q HN 0.665 nan 8.270 nan 0.000 0.407 157 D N 2.240 122.551 120.400 -0.148 0.000 2.399 157 D HA 0.337 4.977 4.640 0.000 0.000 0.241 157 D C -0.870 175.265 176.300 -0.275 0.000 1.133 157 D CA 0.107 53.958 54.000 -0.248 0.000 0.890 157 D CB 1.048 41.588 40.800 -0.433 0.000 1.201 157 D HN 0.323 nan 8.370 nan 0.000 0.432 158 V N 2.006 121.777 119.914 -0.238 0.000 2.924 158 V HA 0.300 4.420 4.120 0.000 0.000 0.300 158 V C -1.069 174.948 176.094 -0.128 0.000 1.227 158 V CA -0.673 61.532 62.300 -0.158 0.000 0.954 158 V CB 2.065 33.814 31.823 -0.123 0.000 1.055 158 V HN 0.281 nan 8.190 nan 0.000 0.429 159 L N 4.400 125.574 121.223 -0.082 0.000 2.323 159 L HA 0.753 5.093 4.340 0.000 0.000 0.265 159 L C -0.347 176.500 176.870 -0.039 0.000 1.012 159 L CA -0.715 54.101 54.840 -0.040 0.000 0.820 159 L CB 2.038 44.116 42.059 0.032 0.000 1.334 159 L HN 0.358 nan 8.230 nan 0.000 0.427 160 V N 1.303 121.206 119.914 -0.018 0.000 2.435 160 V HA 0.458 4.578 4.120 0.000 0.000 0.290 160 V C 0.112 176.247 176.094 0.070 0.000 1.030 160 V CA -0.715 61.584 62.300 -0.003 0.000 0.881 160 V CB 1.610 33.412 31.823 -0.035 0.000 0.983 160 V HN 0.618 nan 8.190 nan 0.000 0.445 161 R N 4.351 124.903 120.500 0.087 0.000 2.298 161 R HA 0.520 4.860 4.340 0.000 0.000 0.310 161 R C -0.919 175.466 176.300 0.142 0.000 1.068 161 R CA -0.227 55.980 56.100 0.178 0.000 0.957 161 R CB 0.369 30.777 30.300 0.181 0.000 1.003 161 R HN 0.635 nan 8.270 nan 0.000 0.454 162 L N 2.254 123.558 121.223 0.135 0.000 2.352 162 L HA 0.455 4.795 4.340 0.000 0.000 0.269 162 L C 0.139 177.058 176.870 0.082 0.000 1.034 162 L CA -0.848 54.041 54.840 0.082 0.000 0.806 162 L CB 2.092 44.177 42.059 0.043 0.000 1.244 162 L HN 0.540 nan 8.230 nan 0.000 0.447 163 T N 1.034 115.627 114.554 0.064 0.000 2.809 163 T HA 0.306 4.656 4.350 0.000 0.000 0.296 163 T C 0.499 175.212 174.700 0.023 0.000 1.015 163 T CA -0.408 61.723 62.100 0.052 0.000 0.954 163 T CB 1.081 69.991 68.868 0.071 0.000 0.950 163 T HN 0.490 nan 8.240 nan 0.000 0.450 164 V N 0.935 120.848 119.914 -0.003 0.000 3.376 164 V HA 0.540 4.660 4.120 0.000 0.000 0.313 164 V C 1.364 177.444 176.094 -0.023 0.000 1.393 164 V CA 0.232 62.523 62.300 -0.015 0.000 1.125 164 V CB -0.422 31.383 31.823 -0.031 0.000 1.037 164 V HN 1.031 nan 8.190 nan 0.000 0.440 165 G N 0.486 109.276 108.800 -0.018 0.000 2.160 165 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 165 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 165 G C -0.029 174.859 174.900 -0.021 0.000 1.008 165 G CA 0.262 45.353 45.100 -0.015 0.000 0.724 165 G HN 0.973 nan 8.290 nan 0.000 0.514 166 V N 0.342 120.214 119.914 -0.070 0.000 2.357 166 V HA 0.604 4.724 4.120 0.000 0.000 0.284 166 V C 0.151 176.166 176.094 -0.131 0.000 1.018 166 V CA -0.380 61.845 62.300 -0.125 0.000 0.841 166 V CB 1.721 33.364 31.823 -0.300 0.000 0.991 166 V HN 0.498 nan 8.190 nan 0.000 0.437 167 E N 4.322 124.494 120.200 -0.047 0.000 2.158 167 E HA 0.770 5.120 4.350 0.000 0.000 0.271 167 E C -0.673 175.888 176.600 -0.064 0.000 0.911 167 E CA -0.548 55.813 56.400 -0.064 0.000 0.767 167 E CB 1.777 31.497 29.700 0.032 0.000 1.120 167 E HN 0.810 nan 8.360 nan 0.000 0.405 168 A N 4.462 127.105 122.820 -0.294 0.000 2.365 168 A HA 0.678 4.998 4.320 0.000 0.000 0.318 168 A C -1.548 175.637 177.584 -0.665 0.000 1.091 168 A CA -0.634 51.203 52.037 -0.333 0.000 0.763 168 A CB 1.011 19.720 19.000 -0.486 0.000 1.248 168 A HN 0.834 nan 8.150 nan 0.000 0.442 169 H N 0.704 119.686 119.070 -0.147 0.000 3.083 169 H HA 0.447 5.003 4.556 0.000 0.000 0.339 169 H C 0.773 175.962 175.328 -0.232 0.000 1.020 169 H CA 0.606 56.531 56.048 -0.206 0.000 1.360 169 H CB 1.736 31.396 29.762 -0.170 0.000 1.811 169 H HN 1.435 nan 8.280 nan 0.000 0.493 170 T N -0.155 114.195 114.554 -0.339 0.000 13.621 170 T HA -0.409 3.941 4.350 0.000 0.000 0.419 170 T C 0.751 175.256 174.700 -0.325 0.000 1.441 170 T CA 1.816 63.570 62.100 -0.578 0.000 2.349 170 T CB -1.049 67.556 68.868 -0.439 0.000 2.788 170 T HN 0.819 nan 8.240 nan 0.000 0.506 171 H N 4.120 123.203 119.070 0.022 0.000 2.486 171 H HA 0.489 5.045 4.556 0.000 0.000 0.284 171 H C 0.876 176.230 175.328 0.044 0.000 1.103 171 H CA 0.526 56.627 56.048 0.087 0.000 1.089 171 H CB 0.184 30.021 29.762 0.125 0.000 1.603 171 H HN 0.880 nan 8.280 nan 0.000 0.557 172 E N 0.347 120.600 120.200 0.088 0.000 2.456 172 E HA 0.481 4.831 4.350 0.000 0.000 0.278 172 E C -1.184 175.467 176.600 0.084 0.000 1.034 172 E CA -1.232 55.187 56.400 0.031 0.000 0.846 172 E CB 2.189 31.877 29.700 -0.020 0.000 1.460 172 E HN 0.002 nan 8.360 nan 0.000 0.463 173 F N -1.026 118.892 119.950 -0.053 0.000 2.641 173 F HA 0.637 5.164 4.527 0.000 0.000 0.308 173 F C -1.802 173.966 175.800 -0.053 0.000 1.105 173 F CA -1.267 56.684 58.000 -0.083 0.000 0.964 173 F CB 0.916 39.831 39.000 -0.143 0.000 1.294 173 F HN 0.391 nan 8.300 nan 0.000 0.442 174 I N 2.556 123.248 120.570 0.203 0.000 2.385 174 I HA 0.458 4.628 4.170 0.000 0.000 0.294 174 I C 0.077 176.335 176.117 0.235 0.000 0.988 174 I CA -0.693 60.678 61.300 0.118 0.000 1.265 174 I CB 1.811 39.848 38.000 0.061 0.000 1.388 174 I HN 0.778 nan 8.210 nan 0.000 0.480 175 S N 3.707 119.509 115.700 0.171 0.000 2.549 175 S HA 0.719 5.189 4.470 0.000 0.000 0.297 175 S C -0.543 174.089 174.600 0.054 0.000 1.115 175 S CA -0.250 58.035 58.200 0.142 0.000 1.059 175 S CB 1.226 64.533 63.200 0.178 0.000 1.046 175 S HN 0.643 nan 8.310 nan 0.000 0.506 176 T N 2.639 117.208 114.554 0.024 0.000 2.916 176 T HA 0.596 4.946 4.350 0.000 0.000 0.305 176 T C 0.918 175.580 174.700 -0.064 0.000 1.119 176 T CA -0.197 61.900 62.100 -0.006 0.000 1.008 176 T CB 1.495 70.371 68.868 0.014 0.000 1.129 176 T HN 0.672 nan 8.240 nan 0.000 0.480 177 A N 0.887 123.628 122.820 -0.130 0.000 1.897 177 A HA 0.042 4.362 4.320 0.000 0.000 0.215 177 A C 0.620 177.876 177.584 -0.546 0.000 1.181 177 A CA 1.023 52.846 52.037 -0.357 0.000 0.620 177 A CB -0.241 18.514 19.000 -0.409 0.000 0.821 177 A HN 0.817 nan 8.150 nan 0.000 0.443 178 H N -0.016 119.067 119.070 0.021 0.000 2.866 178 H HA 0.314 4.870 4.556 0.000 0.000 0.287 178 H C -1.068 174.272 175.328 0.021 0.000 1.106 178 H CA -0.557 55.503 56.048 0.020 0.000 1.396 178 H CB 0.433 30.204 29.762 0.016 0.000 1.469 178 H HN 0.512 nan 8.280 nan 0.000 0.500 179 E N 2.261 122.516 120.200 0.091 0.000 2.351 179 E HA -0.047 4.303 4.350 0.000 0.000 0.266 179 E C -0.407 176.240 176.600 0.078 0.000 1.031 179 E CA -0.106 56.337 56.400 0.070 0.000 0.911 179 E CB 0.578 30.309 29.700 0.052 0.000 0.986 179 E HN 0.430 nan 8.360 nan 0.000 0.446 180 D N 4.895 125.334 120.400 0.065 0.000 2.540 180 D HA 0.095 4.735 4.640 0.000 0.000 0.251 180 D C -0.928 175.395 176.300 0.039 0.000 1.159 180 D CA -0.166 53.864 54.000 0.049 0.000 0.974 180 D CB 0.002 40.827 40.800 0.042 0.000 0.996 180 D HN 0.473 nan 8.370 nan 0.000 0.512 181 Q N -0.026 119.799 119.800 0.043 0.000 2.648 181 Q HA 0.353 4.693 4.340 0.000 0.000 0.300 181 Q C 0.302 176.307 176.000 0.009 0.000 0.954 181 Q CA -0.984 54.842 55.803 0.038 0.000 0.757 181 Q CB 0.987 29.778 28.738 0.088 0.000 1.482 181 Q HN -0.037 nan 8.270 nan 0.000 0.437 182 K N -0.489 119.873 120.400 -0.064 0.000 2.365 182 K HA 0.182 4.502 4.320 0.000 0.000 0.197 182 K C -0.498 175.992 176.600 -0.183 0.000 1.042 182 K CA 0.225 56.406 56.287 -0.176 0.000 0.987 182 K CB 0.126 32.432 32.500 -0.322 0.000 0.779 182 K HN 0.276 nan 8.250 nan 0.000 0.484 183 F N 1.927 121.899 119.950 0.037 0.000 2.377 183 F HA 0.452 4.979 4.527 0.000 0.000 0.328 183 F C 1.229 177.060 175.800 0.052 0.000 1.094 183 F CA 0.689 58.717 58.000 0.047 0.000 1.093 183 F CB 1.254 40.293 39.000 0.066 0.000 1.214 183 F HN 0.401 nan 8.300 nan 0.000 0.518 184 G N 1.669 110.640 108.800 0.285 0.000 2.828 184 G HA2 -0.171 3.789 3.960 0.000 0.000 0.463 184 G HA3 -0.171 3.789 3.960 0.000 0.000 0.463 184 G C -1.683 173.285 174.900 0.115 0.000 1.394 184 G CA -1.014 44.199 45.100 0.188 0.000 0.862 184 G HN 0.705 nan 8.290 nan 0.000 0.540 185 L N 0.620 121.897 121.223 0.090 0.000 2.349 185 L HA 0.556 4.896 4.340 0.000 0.000 0.278 185 L C 0.983 177.888 176.870 0.059 0.000 0.996 185 L CA -0.606 54.273 54.840 0.064 0.000 0.825 185 L CB 1.944 44.031 42.059 0.048 0.000 1.243 185 L HN 0.846 nan 8.230 nan 0.000 0.412 186 S N 1.739 117.474 115.700 0.058 0.000 2.537 186 S HA 0.086 4.556 4.470 0.000 0.000 0.286 186 S C 1.130 175.757 174.600 0.045 0.000 1.299 186 S CA -0.536 57.697 58.200 0.055 0.000 1.067 186 S CB 1.011 64.252 63.200 0.069 0.000 0.864 186 S HN 0.406 nan 8.310 nan 0.000 0.494 187 V N 5.862 125.797 119.914 0.034 0.000 2.283 187 V HA -0.097 4.023 4.120 0.000 0.000 0.243 187 V C 2.716 178.827 176.094 0.028 0.000 1.039 187 V CA 2.193 64.509 62.300 0.027 0.000 1.016 187 V CB -1.336 30.496 31.823 0.015 0.000 0.650 187 V HN 1.019 nan 8.190 nan 0.000 0.449 188 A N 0.441 123.274 122.820 0.022 0.000 2.076 188 A HA -0.188 4.132 4.320 0.000 0.000 0.220 188 A C 2.392 180.002 177.584 0.044 0.000 1.160 188 A CA 2.171 54.219 52.037 0.018 0.000 0.653 188 A CB -0.520 18.470 19.000 -0.017 0.000 0.801 188 A HN 0.702 nan 8.150 nan 0.000 0.455 189 S N -2.764 112.972 115.700 0.061 0.000 2.524 189 S HA 0.389 4.859 4.470 0.000 0.000 0.216 189 S C 1.501 176.134 174.600 0.056 0.000 0.987 189 S CA 1.085 59.331 58.200 0.077 0.000 0.909 189 S CB -0.024 63.230 63.200 0.091 0.000 0.781 189 S HN 1.860 nan 8.310 nan 0.000 0.521 190 G N 0.931 109.760 108.800 0.048 0.000 2.176 190 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 190 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 190 G C 1.099 176.025 174.900 0.044 0.000 0.979 190 G CA 0.234 45.360 45.100 0.045 0.000 0.641 190 G HN 1.204 nan 8.290 nan 0.000 0.530 191 A N 0.335 123.181 122.820 0.043 0.000 1.940 191 A HA 0.318 4.638 4.320 0.000 0.000 0.219 191 A C 2.802 180.407 177.584 0.036 0.000 1.176 191 A CA 2.854 54.915 52.037 0.039 0.000 0.631 191 A CB -0.777 18.248 19.000 0.041 0.000 0.814 191 A HN 1.830 nan 8.150 nan 0.000 0.446 192 A N -1.437 121.405 122.820 0.037 0.000 1.872 192 A HA -0.026 4.294 4.320 0.000 0.000 0.214 192 A C 2.153 179.753 177.584 0.028 0.000 1.187 192 A CA 1.845 53.900 52.037 0.029 0.000 0.614 192 A CB -0.456 18.561 19.000 0.029 0.000 0.826 192 A HN 0.391 nan 8.150 nan 0.000 0.442 193 M N 0.096 119.723 119.600 0.045 0.000 2.080 193 M HA -0.114 4.366 4.480 0.000 0.000 0.260 193 M C 2.409 178.753 176.300 0.073 0.000 1.068 193 M CA 1.647 56.989 55.300 0.071 0.000 1.109 193 M CB -1.390 31.260 32.600 0.083 0.000 1.342 193 M HN 0.463 nan 8.290 nan 0.000 0.405 194 A N -0.475 122.379 122.820 0.058 0.000 1.948 194 A HA -0.079 4.241 4.320 0.000 0.000 0.220 194 A C 2.327 179.934 177.584 0.039 0.000 1.177 194 A CA 2.307 54.377 52.037 0.055 0.000 0.636 194 A CB -0.942 18.083 19.000 0.042 0.000 0.815 194 A HN 0.550 nan 8.150 nan 0.000 0.449 195 A N -0.801 122.028 122.820 0.016 0.000 1.874 195 A HA 0.095 4.415 4.320 0.000 0.000 0.214 195 A C 2.167 179.712 177.584 -0.065 0.000 1.189 195 A CA 1.436 53.464 52.037 -0.016 0.000 0.615 195 A CB -0.880 18.110 19.000 -0.015 0.000 0.830 195 A HN 0.387 nan 8.150 nan 0.000 0.443 196 V N 0.237 120.103 119.914 -0.079 0.000 2.469 196 V HA -0.285 3.835 4.120 0.000 0.000 0.251 196 V C 2.655 178.632 176.094 -0.195 0.000 1.064 196 V CA 2.308 64.483 62.300 -0.209 0.000 1.066 196 V CB -0.839 30.899 31.823 -0.140 0.000 0.667 196 V HN 0.500 nan 8.190 nan 0.000 0.461 197 R N -0.825 119.699 120.500 0.039 0.000 2.062 197 R HA -0.011 4.329 4.340 0.000 0.000 0.226 197 R C 2.624 179.002 176.300 0.130 0.000 1.125 197 R CA 0.736 56.964 56.100 0.213 0.000 0.966 197 R CB -0.308 30.155 30.300 0.272 0.000 0.861 197 R HN 0.318 nan 8.270 nan 0.000 0.433 198 R N 0.541 121.072 120.500 0.052 0.000 2.103 198 R HA -0.130 4.210 4.340 0.000 0.000 0.242 198 R C 2.176 178.468 176.300 -0.013 0.000 1.142 198 R CA 1.343 57.458 56.100 0.024 0.000 0.960 198 R CB -0.582 29.720 30.300 0.004 0.000 0.858 198 R HN 0.130 nan 8.270 nan 0.000 0.439 199 V N 0.343 120.201 119.914 -0.094 0.000 2.379 199 V HA -0.198 3.922 4.120 0.000 0.000 0.245 199 V C 2.124 178.161 176.094 -0.095 0.000 1.044 199 V CA 1.369 63.587 62.300 -0.137 0.000 1.036 199 V CB -0.593 31.088 31.823 -0.238 0.000 0.664 199 V HN 0.078 nan 8.190 nan 0.000 0.453 200 F N 1.082 120.949 119.950 -0.138 0.000 2.161 200 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 200 F C 2.368 178.119 175.800 -0.082 0.000 1.089 200 F CA 1.147 59.035 58.000 -0.185 0.000 1.282 200 F CB -1.048 37.702 39.000 -0.418 0.000 1.010 200 F HN 0.142 nan 8.300 nan 0.000 0.485 201 A N -0.730 122.186 122.820 0.159 0.000 2.067 201 A HA 0.008 4.328 4.320 0.000 0.000 0.217 201 A C 1.349 178.948 177.584 0.024 0.000 1.156 201 A CA 0.871 52.969 52.037 0.101 0.000 0.683 201 A CB -1.254 17.809 19.000 0.104 0.000 0.808 201 A HN 0.332 nan 8.150 nan 0.000 0.455 202 T N -2.466 112.085 114.554 -0.006 0.000 2.766 202 T HA 0.210 4.560 4.350 0.000 0.000 0.295 202 T C 0.221 174.842 174.700 -0.132 0.000 1.024 202 T CA 0.146 62.200 62.100 -0.078 0.000 1.018 202 T CB 0.697 69.525 68.868 -0.066 0.000 1.002 202 T HN 0.186 nan 8.240 nan 0.000 0.532 203 D N -0.536 119.667 120.400 -0.329 0.000 2.271 203 D HA 0.022 4.662 4.640 0.000 0.000 0.206 203 D C 1.225 177.374 176.300 -0.252 0.000 0.967 203 D CA 1.089 54.846 54.000 -0.407 0.000 0.867 203 D CB 0.031 40.404 40.800 -0.712 0.000 0.960 203 D HN 0.823 nan 8.370 nan 0.000 0.509 204 H N -1.221 117.850 119.070 0.000 0.000 2.923 204 H HA 0.271 4.827 4.556 -0.000 0.000 0.268 204 H C -0.416 174.900 175.328 -0.020 0.000 1.148 204 H CA -0.462 55.581 56.048 -0.008 0.000 1.146 204 H CB 1.014 30.771 29.762 -0.008 0.000 1.607 204 H HN -0.120 nan 8.280 nan 0.000 0.566 205 L N 0.912 122.166 121.223 0.052 0.000 2.354 205 L HA 0.465 4.805 4.340 0.000 0.000 0.269 205 L C -0.350 176.509 176.870 -0.018 0.000 1.005 205 L CA -0.797 54.044 54.840 0.001 0.000 0.819 205 L CB 2.071 44.114 42.059 -0.026 0.000 1.311 205 L HN 0.118 nan 8.230 nan 0.000 0.423 206 R N 1.958 122.431 120.500 -0.046 0.000 2.502 206 R HA 0.582 4.922 4.340 0.000 0.000 0.300 206 R C -1.573 174.669 176.300 -0.096 0.000 0.984 206 R CA -0.832 55.242 56.100 -0.044 0.000 0.882 206 R CB 1.462 31.746 30.300 -0.026 0.000 1.180 206 R HN 0.530 nan 8.270 nan 0.000 0.444 207 L N 6.195 127.340 121.223 -0.130 0.000 2.313 207 L HA 0.206 4.546 4.340 0.000 0.000 0.282 207 L C 0.328 177.130 176.870 -0.113 0.000 1.092 207 L CA 0.339 55.060 54.840 -0.199 0.000 0.831 207 L CB 1.642 43.441 42.059 -0.434 0.000 1.159 207 L HN 0.645 nan 8.230 nan 0.000 0.442 208 V N 1.985 121.844 119.914 -0.092 0.000 3.432 208 V HA 0.830 4.950 4.120 0.000 0.000 0.298 208 V C 0.441 176.541 176.094 0.010 0.000 1.464 208 V CA 0.503 62.785 62.300 -0.029 0.000 1.046 208 V CB -0.240 31.566 31.823 -0.029 0.000 0.887 208 V HN 0.895 nan 8.190 nan 0.000 0.441 209 G N 0.039 108.833 108.800 -0.010 0.000 2.430 209 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 209 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 209 G C -2.065 172.838 174.900 0.004 0.000 1.330 209 G CA -0.824 44.285 45.100 0.015 0.000 0.813 209 G HN 0.229 nan 8.290 nan 0.000 0.487 210 L N 0.667 121.905 121.223 0.025 0.000 2.362 210 L HA 0.587 4.927 4.340 0.000 0.000 0.271 210 L C -0.595 176.324 176.870 0.082 0.000 1.002 210 L CA -1.093 53.769 54.840 0.037 0.000 0.818 210 L CB 2.451 44.517 42.059 0.011 0.000 1.298 210 L HN 0.716 nan 8.230 nan 0.000 0.420 211 H N 1.602 120.677 119.070 0.009 0.000 2.572 211 H HA 0.576 5.132 4.556 0.000 0.000 0.359 211 H C -1.720 173.626 175.328 0.029 0.000 1.134 211 H CA -0.219 55.844 56.048 0.025 0.000 1.187 211 H CB 2.350 32.147 29.762 0.058 0.000 1.597 211 H HN 0.547 nan 8.280 nan 0.000 0.524 212 S N 3.195 118.515 115.700 -0.634 0.000 2.614 212 S HA 0.267 4.737 4.470 0.000 0.000 0.275 212 S C -1.992 172.392 174.600 -0.360 0.000 1.161 212 S CA -0.600 57.404 58.200 -0.328 0.000 0.969 212 S CB 0.645 63.757 63.200 -0.148 0.000 1.059 212 S HN 0.809 nan 8.310 nan 0.000 0.482 213 H N 4.248 123.157 119.070 -0.268 0.000 2.658 213 H HA 0.574 5.130 4.556 0.000 0.000 0.337 213 H C 0.517 175.753 175.328 -0.153 0.000 1.009 213 H CA -0.605 55.329 56.048 -0.190 0.000 1.231 213 H CB 0.898 30.581 29.762 -0.131 0.000 1.508 213 H HN 0.645 nan 8.280 nan 0.000 0.517 214 I N 1.624 121.837 120.570 -0.596 0.000 4.154 214 I HA 0.673 4.843 4.170 0.000 0.000 0.334 214 I C 0.567 176.320 176.117 -0.606 0.000 1.371 214 I CA 0.235 61.228 61.300 -0.511 0.000 1.110 214 I CB 0.604 38.310 38.000 -0.489 0.000 1.085 214 I HN 0.668 nan 8.210 nan 0.000 0.398 215 G N 0.505 108.827 108.800 -0.798 0.000 2.455 215 G HA2 0.392 4.352 3.960 0.000 0.000 0.223 215 G HA3 0.392 4.352 3.960 0.000 0.000 0.223 215 G C -1.455 173.127 174.900 -0.529 0.000 1.226 215 G CA -0.034 44.642 45.100 -0.707 0.000 0.948 215 G HN 0.110 nan 8.290 nan 0.000 0.478 216 S N -0.879 114.495 115.700 -0.542 0.000 2.537 216 S HA 0.546 5.016 4.470 0.000 0.000 0.271 216 S C -0.508 173.987 174.600 -0.176 0.000 1.148 216 S CA -0.087 57.995 58.200 -0.197 0.000 0.868 216 S CB 1.697 64.859 63.200 -0.063 0.000 1.115 216 S HN 0.956 nan 8.310 nan 0.000 0.461 217 Q N 0.690 120.429 119.800 -0.102 0.000 2.453 217 Q HA -0.191 4.149 4.340 0.000 0.000 0.294 217 Q C -0.692 175.026 176.000 -0.471 0.000 1.295 217 Q CA 0.620 56.307 55.803 -0.194 0.000 0.853 217 Q CB -1.506 27.116 28.738 -0.192 0.000 1.193 217 Q HN 0.621 nan 8.270 nan 0.000 0.461 218 I N 0.218 120.629 120.570 -0.265 0.000 2.496 218 I HA 0.022 4.192 4.170 0.000 0.000 0.285 218 I C 1.211 177.306 176.117 -0.037 0.000 1.080 218 I CA 0.129 61.280 61.300 -0.248 0.000 1.404 218 I CB 0.279 38.206 38.000 -0.122 0.000 1.403 218 I HN -0.036 nan 8.210 nan 0.000 0.539 219 F N 1.985 121.845 119.950 -0.150 0.000 2.706 219 F HA 0.274 4.801 4.527 0.000 0.000 0.308 219 F C 0.483 176.197 175.800 -0.144 0.000 1.095 219 F CA -0.383 57.488 58.000 -0.214 0.000 1.244 219 F CB -0.253 38.410 39.000 -0.561 0.000 1.063 219 F HN 0.312 nan 8.300 nan 0.000 0.582 220 D N -0.835 119.619 120.400 0.090 0.000 2.350 220 D HA 0.242 4.882 4.640 0.000 0.000 0.238 220 D C 0.672 177.098 176.300 0.210 0.000 0.989 220 D CA -0.271 53.819 54.000 0.149 0.000 0.921 220 D CB 3.177 44.074 40.800 0.162 0.000 1.297 220 D HN -0.223 nan 8.370 nan 0.000 0.490 221 V N 1.139 121.183 119.914 0.217 0.000 3.649 221 V HA -0.080 4.040 4.120 0.000 0.000 0.275 221 V C 0.893 177.110 176.094 0.206 0.000 1.281 221 V CA 0.753 63.222 62.300 0.281 0.000 1.143 221 V CB -0.046 31.882 31.823 0.175 0.000 0.892 221 V HN 0.365 nan 8.190 nan 0.000 0.441 222 D N 0.918 121.415 120.400 0.161 0.000 2.117 222 D HA -0.110 4.530 4.640 0.000 0.000 0.197 222 D C 2.137 178.410 176.300 -0.044 0.000 0.987 222 D CA 1.614 55.713 54.000 0.164 0.000 0.829 222 D CB -0.362 40.619 40.800 0.302 0.000 0.961 222 D HN 0.511 nan 8.370 nan 0.000 0.460 223 G N -0.344 108.306 108.800 -0.250 0.000 2.408 223 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 223 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 223 G C 1.369 175.892 174.900 -0.628 0.000 1.150 223 G CA 0.119 44.708 45.100 -0.851 0.000 0.776 223 G HN 0.181 nan 8.290 nan 0.000 0.542 224 F N 0.946 120.755 119.950 -0.234 0.000 2.216 224 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 224 F C 2.535 178.256 175.800 -0.132 0.000 1.085 224 F CA 1.258 59.160 58.000 -0.164 0.000 1.326 224 F CB -0.168 38.777 39.000 -0.092 0.000 1.027 224 F HN 0.183 nan 8.300 nan 0.000 0.497 225 E N 0.325 120.558 120.200 0.056 0.000 2.028 225 E HA -0.219 4.131 4.350 0.000 0.000 0.191 225 E C 2.242 178.841 176.600 -0.002 0.000 0.988 225 E CA 1.142 57.568 56.400 0.043 0.000 0.799 225 E CB -0.326 29.401 29.700 0.045 0.000 0.755 225 E HN 0.304 nan 8.360 nan 0.000 0.447 226 L N 1.056 122.208 121.223 -0.119 0.000 2.017 226 L HA -0.106 4.234 4.340 0.000 0.000 0.208 226 L C 2.282 179.114 176.870 -0.064 0.000 1.073 226 L CA 2.214 56.985 54.840 -0.116 0.000 0.745 226 L CB -0.855 41.055 42.059 -0.248 0.000 0.894 226 L HN 0.119 nan 8.230 nan 0.000 0.432 227 A N -0.100 122.620 122.820 -0.166 0.000 1.869 227 A HA -0.273 4.047 4.320 0.000 0.000 0.218 227 A C 2.480 180.056 177.584 -0.014 0.000 1.203 227 A CA 2.663 54.637 52.037 -0.105 0.000 0.638 227 A CB -1.485 17.429 19.000 -0.144 0.000 0.831 227 A HN 0.628 nan 8.150 nan 0.000 0.450 228 A N -1.576 121.258 122.820 0.023 0.000 1.933 228 A HA -0.224 4.096 4.320 0.000 0.000 0.218 228 A C 2.109 179.714 177.584 0.035 0.000 1.175 228 A CA 1.838 53.895 52.037 0.032 0.000 0.628 228 A CB -0.973 18.057 19.000 0.050 0.000 0.814 228 A HN 0.813 nan 8.150 nan 0.000 0.444 229 H N -0.123 118.936 119.070 -0.019 0.000 2.290 229 H HA -0.133 4.423 4.556 0.000 0.000 0.298 229 H C 2.310 177.631 175.328 -0.011 0.000 1.087 229 H CA 2.195 58.237 56.048 -0.010 0.000 1.291 229 H CB -0.051 29.705 29.762 -0.011 0.000 1.369 229 H HN 0.398 nan 8.280 nan 0.000 0.492 230 R N -0.073 120.437 120.500 0.017 0.000 2.092 230 R HA -0.067 4.273 4.340 0.000 0.000 0.231 230 R C 2.783 179.042 176.300 -0.067 0.000 1.119 230 R CA 1.141 57.224 56.100 -0.029 0.000 0.970 230 R CB -0.252 30.069 30.300 0.034 0.000 0.864 230 R HN 0.163 nan 8.270 nan 0.000 0.440 231 V N 0.499 120.385 119.914 -0.046 0.000 2.343 231 V HA -0.203 3.917 4.120 0.000 0.000 0.247 231 V C 2.025 178.091 176.094 -0.047 0.000 1.051 231 V CA 1.711 63.989 62.300 -0.037 0.000 1.036 231 V CB -0.305 31.502 31.823 -0.028 0.000 0.654 231 V HN 0.307 nan 8.190 nan 0.000 0.451 232 I N 0.455 120.984 120.570 -0.068 0.000 2.876 232 I HA -0.022 4.148 4.170 0.000 0.000 0.264 232 I C 2.418 178.480 176.117 -0.092 0.000 1.204 232 I CA 1.035 62.298 61.300 -0.062 0.000 1.485 232 I CB -0.573 37.397 38.000 -0.050 0.000 1.103 232 I HN 0.397 nan 8.210 nan 0.000 0.446 233 G N 0.973 109.676 108.800 -0.161 0.000 2.470 233 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 233 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 233 G C 1.647 176.509 174.900 -0.064 0.000 1.121 233 G CA 0.171 45.179 45.100 -0.153 0.000 0.766 233 G HN 0.298 nan 8.290 nan 0.000 0.553 234 L N -0.156 121.042 121.223 -0.041 0.000 2.095 234 L HA 0.206 4.546 4.340 0.000 0.000 0.204 234 L C 2.719 179.599 176.870 0.017 0.000 1.080 234 L CA 0.644 55.482 54.840 -0.004 0.000 0.759 234 L CB -0.218 41.841 42.059 -0.001 0.000 0.914 234 L HN 0.181 nan 8.230 nan 0.000 0.439 235 L N 0.034 121.262 121.223 0.008 0.000 2.043 235 L HA -0.294 4.046 4.340 0.000 0.000 0.212 235 L C 2.841 179.734 176.870 0.037 0.000 1.075 235 L CA 1.497 56.353 54.840 0.028 0.000 0.752 235 L CB -0.476 41.592 42.059 0.015 0.000 0.891 235 L HN 0.371 nan 8.230 nan 0.000 0.432 236 R N 0.066 120.574 120.500 0.012 0.000 2.096 236 R HA -0.191 4.149 4.340 0.000 0.000 0.235 236 R C 1.683 178.004 176.300 0.036 0.000 1.127 236 R CA 1.969 58.078 56.100 0.015 0.000 0.968 236 R CB -0.141 30.153 30.300 -0.011 0.000 0.861 236 R HN 0.367 nan 8.270 nan 0.000 0.440 237 D N -0.053 120.371 120.400 0.040 0.000 2.178 237 D HA -0.097 4.543 4.640 0.000 0.000 0.202 237 D C 1.842 178.207 176.300 0.108 0.000 0.974 237 D CA 0.859 54.895 54.000 0.061 0.000 0.841 237 D CB -0.021 40.814 40.800 0.057 0.000 0.953 237 D HN 0.106 nan 8.370 nan 0.000 0.478 238 V N 1.018 121.013 119.914 0.135 0.000 2.970 238 V HA -0.128 3.992 4.120 0.000 0.000 0.260 238 V C 2.391 178.639 176.094 0.256 0.000 1.100 238 V CA 1.260 63.702 62.300 0.237 0.000 1.122 238 V CB -0.142 31.803 31.823 0.203 0.000 0.721 238 V HN 0.210 nan 8.190 nan 0.000 0.483 239 V N -2.013 117.991 119.914 0.151 0.000 3.307 239 V HA 0.319 4.439 4.120 0.000 0.000 0.253 239 V C 2.123 178.262 176.094 0.075 0.000 1.149 239 V CA 1.332 63.703 62.300 0.118 0.000 1.112 239 V CB -0.511 31.358 31.823 0.077 0.000 0.777 239 V HN 0.349 nan 8.190 nan 0.000 0.464 240 G N -0.291 108.546 108.800 0.062 0.000 2.708 240 G HA2 -0.028 3.932 3.960 0.000 0.000 0.210 240 G HA3 -0.028 3.932 3.960 0.000 0.000 0.210 240 G C 1.255 176.156 174.900 0.002 0.000 1.141 240 G CA 0.871 45.987 45.100 0.028 0.000 0.788 240 G HN 0.615 nan 8.290 nan 0.000 0.531 241 E N -1.344 118.866 120.200 0.017 0.000 2.378 241 E HA 0.188 4.538 4.350 0.000 0.000 0.200 241 E C 1.101 177.558 176.600 -0.238 0.000 0.882 241 E CA -0.258 56.064 56.400 -0.131 0.000 1.061 241 E CB 0.267 29.878 29.700 -0.148 0.000 1.049 241 E HN 0.370 nan 8.360 nan 0.000 0.494 242 F N 0.879 120.813 119.950 -0.026 0.000 2.749 242 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 242 F C 0.988 176.734 175.800 -0.090 0.000 1.103 242 F CA 0.543 58.483 58.000 -0.099 0.000 1.342 242 F CB 0.953 39.826 39.000 -0.211 0.000 1.098 242 F HN 0.059 nan 8.300 nan 0.000 0.586 243 G N 1.666 110.520 108.800 0.090 0.000 2.870 243 G HA2 -0.209 3.751 3.960 0.000 0.000 0.685 243 G HA3 -0.209 3.751 3.960 0.000 0.000 0.685 243 G C -2.750 172.182 174.900 0.053 0.000 1.556 243 G CA -1.279 43.851 45.100 0.049 0.000 1.042 243 G HN 0.007 nan 8.290 nan 0.000 0.592 244 P HA 0.252 nan 4.420 nan 0.000 0.264 244 P C 0.423 177.734 177.300 0.018 0.000 1.229 244 P CA 0.733 63.852 63.100 0.032 0.000 0.780 244 P CB 1.509 33.226 31.700 0.028 0.000 0.808 245 E N 3.131 123.338 120.200 0.012 0.000 1.216 245 E HA -0.096 4.254 4.350 0.000 0.000 0.213 245 E C 0.886 177.477 176.600 -0.015 0.000 1.056 245 E CA 0.285 56.686 56.400 0.001 0.000 1.039 245 E CB -0.726 28.972 29.700 -0.004 0.000 4.770 245 E HN 0.190 nan 8.360 nan 0.000 0.649 246 K N 1.087 121.460 120.400 -0.045 0.000 2.361 246 K HA 0.123 4.443 4.320 0.000 0.000 0.196 246 K C 1.746 178.318 176.600 -0.046 0.000 1.039 246 K CA 1.930 58.145 56.287 -0.120 0.000 1.001 246 K CB -0.087 32.225 32.500 -0.313 0.000 0.795 246 K HN 0.272 nan 8.250 nan 0.000 0.495 247 T N -2.909 111.657 114.554 0.020 0.000 3.051 247 T HA 0.204 4.554 4.350 0.000 0.000 0.255 247 T C 1.554 176.300 174.700 0.077 0.000 1.085 247 T CA 0.355 62.511 62.100 0.093 0.000 1.109 247 T CB -0.016 68.911 68.868 0.097 0.000 0.921 247 T HN 0.069 nan 8.240 nan 0.000 0.488 248 A N 2.034 124.884 122.820 0.051 0.000 2.176 248 A HA 0.107 4.427 4.320 0.000 0.000 0.214 248 A C 2.022 179.633 177.584 0.046 0.000 1.327 248 A CA 0.394 52.457 52.037 0.043 0.000 1.015 248 A CB -0.853 18.166 19.000 0.031 0.000 0.818 248 A HN 0.826 nan 8.150 nan 0.000 0.500 249 Q N -0.949 118.888 119.800 0.061 0.000 2.353 249 Q HA 0.286 4.626 4.340 0.000 0.000 0.240 249 Q C 0.271 176.301 176.000 0.050 0.000 0.868 249 Q CA -0.143 55.694 55.803 0.057 0.000 0.944 249 Q CB -0.238 28.539 28.738 0.066 0.000 1.104 249 Q HN 0.555 nan 8.270 nan 0.000 0.531 250 I N 2.780 123.386 120.570 0.059 0.000 2.501 250 I HA 0.073 4.243 4.170 0.000 0.000 0.305 250 I C 0.588 176.728 176.117 0.038 0.000 1.197 250 I CA -0.043 61.278 61.300 0.035 0.000 1.793 250 I CB 0.304 38.325 38.000 0.034 0.000 1.521 250 I HN 0.292 nan 8.210 nan 0.000 0.843 251 A N 3.191 126.036 122.820 0.042 0.000 2.390 251 A HA 0.241 4.561 4.320 0.000 0.000 0.232 251 A C 0.812 178.421 177.584 0.042 0.000 1.233 251 A CA 0.153 52.216 52.037 0.042 0.000 0.907 251 A CB 0.235 19.263 19.000 0.046 0.000 0.967 251 A HN 0.436 nan 8.150 nan 0.000 0.512 252 T N 0.463 115.044 114.554 0.045 0.000 2.809 252 T HA 0.482 4.832 4.350 0.000 0.000 0.284 252 T C -0.916 173.799 174.700 0.025 0.000 0.992 252 T CA -0.220 61.904 62.100 0.041 0.000 0.957 252 T CB 1.640 70.551 68.868 0.072 0.000 0.942 252 T HN -0.094 nan 8.240 nan 0.000 0.439 253 V N 3.966 123.883 119.914 0.006 0.000 2.328 253 V HA 0.293 4.413 4.120 0.000 0.000 0.278 253 V C -0.081 175.987 176.094 -0.044 0.000 1.021 253 V CA -0.793 61.501 62.300 -0.011 0.000 0.838 253 V CB 1.284 33.101 31.823 -0.011 0.000 0.999 253 V HN 0.798 nan 8.190 nan 0.000 0.447 254 D N 4.976 125.345 120.400 -0.052 0.000 2.380 254 D HA 0.239 4.879 4.640 0.000 0.000 0.230 254 D C 0.657 176.843 176.300 -0.190 0.000 1.154 254 D CA -0.187 53.747 54.000 -0.110 0.000 0.859 254 D CB 1.412 42.217 40.800 0.007 0.000 1.045 254 D HN 0.443 nan 8.370 nan 0.000 0.495 255 L N 3.349 124.466 121.223 -0.177 0.000 2.627 255 L HA 0.247 4.587 4.340 0.000 0.000 0.232 255 L C 1.454 178.267 176.870 -0.096 0.000 1.150 255 L CA 0.013 54.777 54.840 -0.125 0.000 0.917 255 L CB -0.817 41.206 42.059 -0.061 0.000 1.104 255 L HN 0.620 nan 8.230 nan 0.000 0.445 256 G N -0.065 108.626 108.800 -0.182 0.000 2.632 256 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 256 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 256 G C 0.104 175.055 174.900 0.085 0.000 1.341 256 G CA -0.482 44.605 45.100 -0.021 0.000 0.880 256 G HN 0.396 nan 8.290 nan 0.000 0.566 257 G N -2.817 106.153 108.800 0.284 0.000 3.099 257 G HA2 0.724 4.684 3.960 0.000 0.000 0.151 257 G HA3 0.724 4.684 3.960 0.000 0.000 0.151 257 G C 1.501 176.565 174.900 0.274 0.000 1.265 257 G CA 1.231 46.445 45.100 0.190 0.000 0.981 257 G HN 2.656 nan 8.290 nan 0.000 0.601 258 G N -1.755 107.179 108.800 0.223 0.000 2.175 258 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 258 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 258 G C 0.265 175.253 174.900 0.148 0.000 0.982 258 G CA 0.216 45.393 45.100 0.128 0.000 0.641 258 G HN 0.792 nan 8.290 nan 0.000 0.527 259 L N 1.588 122.920 121.223 0.182 0.000 2.615 259 L HA 0.473 4.813 4.340 0.000 0.000 0.284 259 L C 1.475 178.446 176.870 0.168 0.000 1.237 259 L CA 0.927 55.868 54.840 0.168 0.000 0.905 259 L CB -0.402 41.718 42.059 0.101 0.000 1.149 259 L HN 0.364 nan 8.230 nan 0.000 0.499 260 G N 3.327 112.266 108.800 0.231 0.000 2.502 260 G HA2 0.724 4.684 3.960 0.000 0.000 0.305 260 G HA3 0.724 4.684 3.960 0.000 0.000 0.305 260 G C -0.523 174.566 174.900 0.315 0.000 1.190 260 G CA -0.531 44.763 45.100 0.324 0.000 0.933 260 G HN 0.823 nan 8.290 nan 0.000 0.503 261 I N -2.985 117.788 120.570 0.339 0.000 3.191 261 I HA 0.688 4.858 4.170 0.000 0.000 0.313 261 I C -0.613 175.560 176.117 0.093 0.000 1.193 261 I CA -1.044 60.322 61.300 0.109 0.000 0.968 261 I CB 2.286 40.247 38.000 -0.066 0.000 1.262 261 I HN 0.289 nan 8.210 nan 0.000 0.456 262 S N 2.028 117.682 115.700 -0.076 0.000 2.410 262 S HA 0.380 4.850 4.470 0.000 0.000 0.304 262 S C -0.112 174.388 174.600 -0.167 0.000 1.095 262 S CA -0.370 57.799 58.200 -0.052 0.000 1.089 262 S CB 0.276 63.435 63.200 -0.069 0.000 0.968 262 S HN 0.610 nan 8.310 nan 0.000 0.480 263 Y N 2.068 122.379 120.300 0.018 0.000 2.301 263 Y HA 0.274 4.824 4.550 0.000 0.000 0.295 263 Y C 0.792 176.681 175.900 -0.017 0.000 1.119 263 Y CA 0.473 58.545 58.100 -0.046 0.000 1.162 263 Y CB 0.226 38.609 38.460 -0.129 0.000 1.046 263 Y HN 0.419 nan 8.280 nan 0.000 0.538 264 L N -0.080 121.255 121.223 0.188 0.000 2.334 264 L HA 0.273 4.613 4.340 0.000 0.000 0.270 264 L C -1.580 175.359 176.870 0.114 0.000 1.018 264 L CA -2.148 52.781 54.840 0.149 0.000 0.811 264 L CB 1.531 43.685 42.059 0.158 0.000 1.271 264 L HN -0.198 nan 8.230 nan 0.000 0.443 265 P HA -0.185 nan 4.420 nan 0.000 0.216 265 P C 1.356 178.705 177.300 0.082 0.000 1.150 265 P CA 1.336 64.504 63.100 0.113 0.000 0.843 265 P CB 0.163 31.949 31.700 0.144 0.000 0.787 266 S N -2.490 113.263 115.700 0.088 0.000 2.515 266 S HA -0.040 4.430 4.470 0.000 0.000 0.231 266 S C 0.686 175.316 174.600 0.049 0.000 0.987 266 S CA 0.304 58.546 58.200 0.070 0.000 0.936 266 S CB -0.920 62.331 63.200 0.085 0.000 0.766 266 S HN 0.053 nan 8.310 nan 0.000 0.528 267 D N 3.927 124.352 120.400 0.041 0.000 2.371 267 D HA 0.197 4.837 4.640 0.000 0.000 0.256 267 D C -0.446 175.695 176.300 -0.264 0.000 1.193 267 D CA 0.193 54.159 54.000 -0.057 0.000 0.881 267 D CB 0.860 41.683 40.800 0.039 0.000 1.143 267 D HN 0.489 nan 8.370 nan 0.000 0.473 268 D N 1.711 121.840 120.400 -0.451 0.000 2.683 268 D HA 0.172 4.812 4.640 0.000 0.000 0.309 268 D C -2.570 173.358 176.300 -0.621 0.000 1.238 268 D CA -1.656 52.128 54.000 -0.361 0.000 0.936 268 D CB 0.556 41.296 40.800 -0.100 0.000 1.001 268 D HN 0.078 nan 8.370 nan 0.000 0.505 269 P HA 0.238 nan 4.420 nan 0.000 0.271 269 P C -2.530 174.693 177.300 -0.128 0.000 1.218 269 P CA -1.028 61.820 63.100 -0.419 0.000 0.780 269 P CB 0.329 31.916 31.700 -0.188 0.000 0.901 270 P HA 0.270 nan 4.420 nan 0.000 0.275 270 P C -2.306 174.992 177.300 -0.003 0.000 1.228 270 P CA -1.721 61.381 63.100 0.004 0.000 0.786 270 P CB -1.050 30.674 31.700 0.040 0.000 0.927 271 P HA 0.088 nan 4.420 nan 0.000 0.276 271 P C 0.855 178.139 177.300 -0.026 0.000 1.235 271 P CA -0.281 62.808 63.100 -0.018 0.000 0.772 271 P CB 0.681 32.368 31.700 -0.021 0.000 0.871 272 I N 3.962 124.520 120.570 -0.020 0.000 2.194 272 I HA -0.285 3.885 4.170 0.000 0.000 0.246 272 I C 2.133 178.181 176.117 -0.115 0.000 1.093 272 I CA 1.949 63.232 61.300 -0.029 0.000 1.355 272 I CB -1.005 37.004 38.000 0.014 0.000 1.046 272 I HN 0.482 nan 8.210 nan 0.000 0.413 273 A N -0.510 122.248 122.820 -0.104 0.000 1.940 273 A HA -0.283 4.037 4.320 0.000 0.000 0.219 273 A C 2.373 179.868 177.584 -0.148 0.000 1.176 273 A CA 2.030 53.983 52.037 -0.141 0.000 0.631 273 A CB -0.826 18.122 19.000 -0.086 0.000 0.814 273 A HN 0.605 nan 8.150 nan 0.000 0.446 274 E N -0.849 119.291 120.200 -0.099 0.000 2.047 274 E HA -0.170 4.180 4.350 0.000 0.000 0.191 274 E C 1.925 178.471 176.600 -0.090 0.000 0.987 274 E CA 1.137 57.491 56.400 -0.077 0.000 0.799 274 E CB -0.191 29.484 29.700 -0.041 0.000 0.752 274 E HN 0.463 nan 8.360 nan 0.000 0.449 275 L N 0.968 122.138 121.223 -0.089 0.000 1.971 275 L HA -0.206 4.134 4.340 0.000 0.000 0.215 275 L C 2.292 179.060 176.870 -0.170 0.000 1.072 275 L CA 2.436 57.225 54.840 -0.086 0.000 0.758 275 L CB -0.870 41.160 42.059 -0.049 0.000 0.889 275 L HN 0.157 nan 8.230 nan 0.000 0.433 276 A N -0.690 121.910 122.820 -0.367 0.000 1.958 276 A HA -0.233 4.087 4.320 0.000 0.000 0.221 276 A C 2.395 179.767 177.584 -0.354 0.000 1.178 276 A CA 2.255 53.867 52.037 -0.710 0.000 0.642 276 A CB -1.261 16.876 19.000 -1.439 0.000 0.816 276 A HN 0.649 nan 8.150 nan 0.000 0.453 277 A N -0.846 121.826 122.820 -0.246 0.000 1.968 277 A HA -0.055 4.265 4.320 0.000 0.000 0.217 277 A C 2.082 179.617 177.584 -0.083 0.000 1.169 277 A CA 1.760 53.710 52.037 -0.146 0.000 0.638 277 A CB -0.283 18.650 19.000 -0.113 0.000 0.812 277 A HN 0.530 nan 8.150 nan 0.000 0.446 278 K N -0.769 119.590 120.400 -0.068 0.000 2.031 278 K HA 0.041 4.361 4.320 0.000 0.000 0.205 278 K C 1.668 178.260 176.600 -0.013 0.000 1.049 278 K CA 0.961 57.233 56.287 -0.025 0.000 0.939 278 K CB -0.272 32.225 32.500 -0.004 0.000 0.717 278 K HN 0.285 nan 8.250 nan 0.000 0.438 279 L N 0.398 121.605 121.223 -0.027 0.000 2.083 279 L HA -0.104 4.236 4.340 0.000 0.000 0.209 279 L C 2.285 179.164 176.870 0.015 0.000 1.083 279 L CA 1.923 56.761 54.840 -0.004 0.000 0.752 279 L CB -1.088 40.967 42.059 -0.007 0.000 0.899 279 L HN 0.320 nan 8.230 nan 0.000 0.433 280 G N -2.082 106.717 108.800 -0.002 0.000 2.440 280 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 280 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 280 G C 1.619 176.524 174.900 0.007 0.000 1.154 280 G CA 1.365 46.469 45.100 0.007 0.000 0.767 280 G HN 0.359 nan 8.290 nan 0.000 0.552 281 T N 0.859 115.412 114.554 -0.001 0.000 2.942 281 T HA 0.084 4.434 4.350 0.000 0.000 0.265 281 T C 2.380 177.092 174.700 0.019 0.000 1.062 281 T CA 0.362 62.467 62.100 0.007 0.000 1.139 281 T CB -0.075 68.794 68.868 0.001 0.000 0.883 281 T HN 0.230 nan 8.240 nan 0.000 0.468 282 I N 0.693 121.278 120.570 0.025 0.000 2.361 282 I HA -0.123 4.047 4.170 0.000 0.000 0.251 282 I C 2.205 178.345 176.117 0.039 0.000 1.133 282 I CA 0.856 62.179 61.300 0.038 0.000 1.413 282 I CB -0.134 37.894 38.000 0.048 0.000 1.073 282 I HN 0.106 nan 8.210 nan 0.000 0.424 283 V N 0.177 120.110 119.914 0.031 0.000 2.535 283 V HA -0.157 3.963 4.120 0.000 0.000 0.246 283 V C 2.477 178.586 176.094 0.025 0.000 1.045 283 V CA 1.808 64.124 62.300 0.028 0.000 1.058 283 V CB -0.249 31.590 31.823 0.026 0.000 0.689 283 V HN 0.543 nan 8.190 nan 0.000 0.461 284 S N -0.246 115.468 115.700 0.023 0.000 2.387 284 S HA -0.171 4.299 4.470 0.000 0.000 0.226 284 S C 1.608 176.222 174.600 0.023 0.000 1.026 284 S CA 1.215 59.428 58.200 0.021 0.000 0.972 284 S CB -0.398 62.813 63.200 0.017 0.000 0.814 284 S HN 0.507 nan 8.310 nan 0.000 0.477 285 D N 1.498 121.915 120.400 0.027 0.000 2.178 285 D HA -0.005 4.635 4.640 0.000 0.000 0.202 285 D C 1.948 178.271 176.300 0.040 0.000 0.974 285 D CA 1.173 55.193 54.000 0.032 0.000 0.841 285 D CB -0.269 40.551 40.800 0.034 0.000 0.953 285 D HN 0.512 nan 8.370 nan 0.000 0.478 286 E N -0.235 119.992 120.200 0.044 0.000 2.318 286 E HA 0.025 4.375 4.350 0.000 0.000 0.193 286 E C 1.842 178.457 176.600 0.024 0.000 0.998 286 E CA 0.283 56.713 56.400 0.051 0.000 0.859 286 E CB 0.053 29.790 29.700 0.061 0.000 0.812 286 E HN -0.052 nan 8.360 nan 0.000 0.492 287 S N -1.294 114.419 115.700 0.021 0.000 2.388 287 S HA -0.080 4.390 4.470 0.000 0.000 0.223 287 S C 1.957 176.566 174.600 0.016 0.000 1.034 287 S CA 1.546 59.754 58.200 0.014 0.000 0.963 287 S CB -0.364 62.846 63.200 0.017 0.000 0.827 287 S HN 0.574 nan 8.310 nan 0.000 0.481 288 T N -0.088 114.477 114.554 0.019 0.000 2.896 288 T HA 0.241 4.591 4.350 0.000 0.000 0.263 288 T C 1.963 176.675 174.700 0.020 0.000 1.050 288 T CA 1.027 63.139 62.100 0.019 0.000 1.140 288 T CB -0.827 68.052 68.868 0.019 0.000 0.877 288 T HN 0.337 nan 8.240 nan 0.000 0.457 289 A N 1.639 124.475 122.820 0.026 0.000 2.067 289 A HA -0.067 4.253 4.320 0.000 0.000 0.224 289 A C 2.350 179.948 177.584 0.024 0.000 1.172 289 A CA 2.212 54.267 52.037 0.031 0.000 0.662 289 A CB -1.042 17.986 19.000 0.048 0.000 0.814 289 A HN 1.222 nan 8.150 nan 0.000 0.468 290 V N -5.602 114.320 119.914 0.014 0.000 3.253 290 V HA 0.624 4.744 4.120 0.000 0.000 0.320 290 V C 0.922 177.023 176.094 0.011 0.000 1.442 290 V CA 0.594 62.899 62.300 0.008 0.000 1.097 290 V CB -0.589 31.230 31.823 -0.007 0.000 1.008 290 V HN 1.740 nan 8.190 nan 0.000 0.463 291 G N 1.062 109.871 108.800 0.014 0.000 2.165 291 G HA2 -0.144 3.816 3.960 0.000 0.000 0.226 291 G HA3 -0.144 3.816 3.960 0.000 0.000 0.226 291 G C -0.440 174.470 174.900 0.017 0.000 1.035 291 G CA 0.315 45.424 45.100 0.015 0.000 0.744 291 G HN 0.468 nan 8.290 nan 0.000 0.501 292 L N 0.375 121.608 121.223 0.017 0.000 2.319 292 L HA 0.650 4.990 4.340 0.000 0.000 0.267 292 L C -1.868 175.013 176.870 0.019 0.000 1.011 292 L CA -2.007 52.844 54.840 0.019 0.000 0.818 292 L CB 1.439 43.510 42.059 0.019 0.000 1.316 292 L HN -0.010 nan 8.230 nan 0.000 0.432 293 P HA 0.129 nan 4.420 nan 0.000 0.281 293 P C -0.411 176.902 177.300 0.021 0.000 1.252 293 P CA -0.276 62.836 63.100 0.020 0.000 0.778 293 P CB 0.391 32.103 31.700 0.021 0.000 0.895 294 T N 1.984 116.550 114.554 0.020 0.000 2.871 294 T HA 0.190 4.540 4.350 0.000 0.000 0.296 294 T C -2.053 172.661 174.700 0.024 0.000 0.998 294 T CA -0.939 61.173 62.100 0.021 0.000 1.162 294 T CB -1.022 67.859 68.868 0.021 0.000 0.947 294 T HN 0.251 nan 8.240 nan 0.000 0.536 295 P HA 0.267 nan 4.420 nan 0.000 0.274 295 P C -0.297 177.019 177.300 0.027 0.000 1.237 295 P CA -0.878 62.237 63.100 0.026 0.000 0.793 295 P CB 0.473 32.187 31.700 0.022 0.000 0.977 296 K N 1.614 122.032 120.400 0.031 0.000 2.326 296 K HA 0.271 4.591 4.320 0.000 0.000 0.275 296 K C -0.581 176.033 176.600 0.023 0.000 1.018 296 K CA -0.440 55.868 56.287 0.034 0.000 0.962 296 K CB 0.368 32.891 32.500 0.039 0.000 0.953 296 K HN 0.373 nan 8.250 nan 0.000 0.475 297 L N 4.429 125.671 121.223 0.031 0.000 2.276 297 L HA 0.302 4.642 4.340 0.000 0.000 0.286 297 L C -1.015 175.822 176.870 -0.055 0.000 1.061 297 L CA -0.854 53.990 54.840 0.007 0.000 0.807 297 L CB 1.361 43.465 42.059 0.075 0.000 1.177 297 L HN 0.591 nan 8.230 nan 0.000 0.429 298 V N 5.403 125.230 119.914 -0.146 0.000 2.715 298 V HA 0.561 4.681 4.120 0.000 0.000 0.310 298 V C -0.253 175.601 176.094 -0.400 0.000 1.054 298 V CA -0.539 61.592 62.300 -0.280 0.000 0.928 298 V CB 2.399 34.040 31.823 -0.303 0.000 1.007 298 V HN 0.504 nan 8.190 nan 0.000 0.437 299 V N 2.769 122.357 119.914 -0.543 0.000 3.040 299 V HA 0.528 4.648 4.120 0.000 0.000 0.312 299 V C -0.592 175.280 176.094 -0.370 0.000 1.115 299 V CA -0.481 61.501 62.300 -0.531 0.000 0.998 299 V CB 2.562 33.832 31.823 -0.921 0.000 1.042 299 V HN 1.005 nan 8.190 nan 0.000 0.433 300 E N 3.876 123.944 120.200 -0.221 0.000 3.896 300 E HA 0.258 4.608 4.350 0.000 0.000 0.217 300 E C -2.641 173.925 176.600 -0.057 0.000 1.150 300 E CA -1.430 54.906 56.400 -0.108 0.000 1.338 300 E CB 1.010 30.663 29.700 -0.078 0.000 1.242 300 E HN 0.477 nan 8.360 nan 0.000 0.435 301 P HA 0.014 nan 4.420 nan 0.000 0.271 301 P C 0.262 177.581 177.300 0.032 0.000 1.216 301 P CA 0.309 63.427 63.100 0.030 0.000 0.771 301 P CB 2.026 33.758 31.700 0.053 0.000 0.864 302 G N 3.081 111.897 108.800 0.026 0.000 2.732 302 G HA2 -0.031 3.929 3.960 0.000 0.000 0.206 302 G HA3 -0.031 3.929 3.960 0.000 0.000 0.206 302 G C 1.499 176.457 174.900 0.098 0.000 1.253 302 G CA -0.038 45.032 45.100 -0.049 0.000 0.796 302 G HN 0.436 nan 8.290 nan 0.000 0.616 303 R N 0.610 121.196 120.500 0.143 0.000 2.105 303 R HA -0.037 4.303 4.340 0.000 0.000 0.239 303 R C 2.557 178.913 176.300 0.094 0.000 1.135 303 R CA 1.688 57.889 56.100 0.168 0.000 0.967 303 R CB -0.289 30.176 30.300 0.274 0.000 0.861 303 R HN 0.301 nan 8.270 nan 0.000 0.442 304 A N 0.281 123.152 122.820 0.086 0.000 2.119 304 A HA -0.021 4.299 4.320 0.000 0.000 0.217 304 A C 1.739 179.316 177.584 -0.012 0.000 1.153 304 A CA 0.668 52.733 52.037 0.046 0.000 0.692 304 A CB -0.046 18.994 19.000 0.067 0.000 0.799 304 A HN 0.223 nan 8.150 nan 0.000 0.458 305 I N -1.116 119.434 120.570 -0.033 0.000 2.681 305 I HA 0.077 4.247 4.170 0.000 0.000 0.247 305 I C 2.506 178.389 176.117 -0.389 0.000 1.091 305 I CA 1.357 62.517 61.300 -0.233 0.000 1.442 305 I CB -1.456 36.401 38.000 -0.238 0.000 1.219 305 I HN 0.263 nan 8.210 nan 0.000 0.451 306 A N 0.392 123.106 122.820 -0.176 0.000 2.275 306 A HA 0.368 4.688 4.320 0.000 0.000 0.212 306 A C 2.123 179.734 177.584 0.045 0.000 1.201 306 A CA 0.773 52.775 52.037 -0.058 0.000 0.843 306 A CB -0.779 18.389 19.000 0.280 0.000 0.873 306 A HN 0.390 nan 8.150 nan 0.000 0.492 307 G N 1.046 109.850 108.800 0.007 0.000 2.547 307 G HA2 -0.005 3.955 3.960 0.000 0.000 0.214 307 G HA3 -0.005 3.955 3.960 0.000 0.000 0.214 307 G C -0.414 174.473 174.900 -0.023 0.000 1.254 307 G CA 1.002 46.108 45.100 0.009 0.000 0.817 307 G HN 0.404 nan 8.290 nan 0.000 0.551 308 P HA -0.021 nan 4.420 nan 0.000 0.216 308 P C 2.099 179.399 177.300 0.001 0.000 1.150 308 P CA 1.683 64.742 63.100 -0.068 0.000 0.837 308 P CB -0.455 31.209 31.700 -0.061 0.000 0.786 309 G N -0.960 107.870 108.800 0.049 0.000 2.485 309 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 309 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 309 G C 0.733 175.709 174.900 0.126 0.000 1.115 309 G CA 1.407 46.577 45.100 0.117 0.000 0.751 309 G HN 0.474 nan 8.290 nan 0.000 0.567 310 T N -1.255 113.363 114.554 0.105 0.000 2.932 310 T HA 0.627 4.977 4.350 0.000 0.000 0.289 310 T C -0.506 174.241 174.700 0.079 0.000 1.039 310 T CA -0.690 61.476 62.100 0.109 0.000 1.024 310 T CB 2.067 70.998 68.868 0.105 0.000 1.090 310 T HN 0.563 nan 8.240 nan 0.000 0.496 311 I N -0.829 119.790 120.570 0.082 0.000 3.145 311 I HA 0.810 4.980 4.170 0.000 0.000 0.313 311 I C -0.718 175.365 176.117 -0.057 0.000 1.122 311 I CA -0.829 60.486 61.300 0.026 0.000 0.987 311 I CB 2.115 40.169 38.000 0.090 0.000 1.236 311 I HN 0.565 nan 8.210 nan 0.000 0.453 312 T N 3.439 117.886 114.554 -0.180 0.000 2.812 312 T HA 0.556 4.906 4.350 0.000 0.000 0.282 312 T C -0.700 173.728 174.700 -0.454 0.000 0.990 312 T CA -0.334 61.462 62.100 -0.507 0.000 0.960 312 T CB 1.043 69.451 68.868 -0.767 0.000 0.948 312 T HN 0.519 nan 8.240 nan 0.000 0.438 313 L N 4.149 125.101 121.223 -0.453 0.000 2.282 313 L HA 0.580 4.920 4.340 0.000 0.000 0.288 313 L C -1.252 175.434 176.870 -0.307 0.000 1.033 313 L CA -0.678 54.029 54.840 -0.221 0.000 0.807 313 L CB 0.686 42.692 42.059 -0.088 0.000 1.209 313 L HN 0.695 nan 8.230 nan 0.000 0.423 314 Y N 1.696 121.986 120.300 -0.015 0.000 2.602 314 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 314 Y C -0.207 175.698 175.900 0.009 0.000 1.029 314 Y CA -0.868 57.224 58.100 -0.014 0.000 1.080 314 Y CB 1.640 40.088 38.460 -0.020 0.000 1.284 314 Y HN 0.426 nan 8.280 nan 0.000 0.485 315 E N 1.180 121.493 120.200 0.187 0.000 2.129 315 E HA 0.447 4.797 4.350 0.000 0.000 0.268 315 E C -1.385 175.264 176.600 0.081 0.000 0.900 315 E CA -0.660 55.805 56.400 0.109 0.000 0.755 315 E CB 1.210 30.957 29.700 0.077 0.000 1.117 315 E HN 0.481 nan 8.360 nan 0.000 0.410 316 V N 4.172 124.123 119.914 0.062 0.000 2.617 316 V HA 0.045 4.165 4.120 0.000 0.000 0.304 316 V C 1.187 177.299 176.094 0.030 0.000 1.040 316 V CA 1.167 63.488 62.300 0.036 0.000 1.149 316 V CB 1.080 32.924 31.823 0.035 0.000 0.914 316 V HN 0.948 nan 8.190 nan 0.000 0.487 317 G N 3.592 112.404 108.800 0.019 0.000 2.768 317 G HA2 0.258 4.218 3.960 0.000 0.000 0.201 317 G HA3 0.258 4.218 3.960 0.000 0.000 0.201 317 G C 0.416 175.325 174.900 0.014 0.000 1.089 317 G CA 0.362 45.472 45.100 0.016 0.000 0.787 317 G HN 0.636 nan 8.290 nan 0.000 0.547 318 T N -0.053 114.510 114.554 0.016 0.000 2.916 318 T HA 0.570 4.920 4.350 0.000 0.000 0.305 318 T C -1.457 173.262 174.700 0.033 0.000 1.119 318 T CA -0.329 61.783 62.100 0.021 0.000 1.008 318 T CB 2.900 71.777 68.868 0.015 0.000 1.129 318 T HN -0.040 nan 8.240 nan 0.000 0.480 319 V N 2.686 122.623 119.914 0.038 0.000 2.447 319 V HA 0.558 4.678 4.120 0.000 0.000 0.292 319 V C -0.301 175.828 176.094 0.059 0.000 1.021 319 V CA -0.750 61.581 62.300 0.052 0.000 0.850 319 V CB 1.667 33.516 31.823 0.043 0.000 1.005 319 V HN 0.755 nan 8.190 nan 0.000 0.426 320 K N 2.624 123.077 120.400 0.087 0.000 2.316 320 K HA 0.586 4.906 4.320 0.000 0.000 0.251 320 K C -1.504 175.175 176.600 0.130 0.000 0.934 320 K CA -0.667 55.669 56.287 0.082 0.000 0.802 320 K CB 2.146 34.673 32.500 0.045 0.000 1.171 320 K HN 0.655 nan 8.250 nan 0.000 0.426 321 D N 2.726 123.197 120.400 0.120 0.000 2.392 321 D HA 0.268 4.908 4.640 0.000 0.000 0.228 321 D C -1.349 175.062 176.300 0.185 0.000 1.074 321 D CA -0.322 53.784 54.000 0.177 0.000 0.838 321 D CB 1.295 42.196 40.800 0.169 0.000 1.067 321 D HN 0.111 nan 8.370 nan 0.000 0.511 322 V N 4.640 124.657 119.914 0.171 0.000 2.459 322 V HA 0.275 4.395 4.120 0.000 0.000 0.295 322 V C -0.170 175.843 176.094 -0.135 0.000 1.029 322 V CA -0.967 61.352 62.300 0.032 0.000 0.874 322 V CB 1.765 33.602 31.823 0.024 0.000 0.985 322 V HN 0.562 nan 8.190 nan 0.000 0.438 323 D N 4.661 124.897 120.400 -0.274 0.000 2.316 323 D HA 0.145 4.785 4.640 0.000 0.000 0.245 323 D C 0.623 176.775 176.300 -0.248 0.000 1.171 323 D CA -0.283 53.400 54.000 -0.530 0.000 0.856 323 D CB 2.123 42.684 40.800 -0.399 0.000 1.090 323 D HN 0.431 nan 8.370 nan 0.000 0.476 324 V N -0.140 119.645 119.914 -0.214 0.000 3.319 324 V HA 0.350 4.470 4.120 0.000 0.000 0.317 324 V C 0.154 176.205 176.094 -0.070 0.000 1.411 324 V CA 0.026 62.270 62.300 -0.093 0.000 1.112 324 V CB -0.344 31.450 31.823 -0.048 0.000 1.031 324 V HN 0.641 nan 8.190 nan 0.000 0.448 325 S N -1.127 114.521 115.700 -0.086 0.000 2.633 325 S HA 0.637 5.107 4.470 0.000 0.000 0.271 325 S C 0.622 175.205 174.600 -0.029 0.000 1.112 325 S CA 0.223 58.399 58.200 -0.040 0.000 0.828 325 S CB 1.102 64.291 63.200 -0.017 0.000 1.086 325 S HN 1.133 nan 8.310 nan 0.000 0.461 326 A N 1.302 124.121 122.820 -0.001 0.000 2.178 326 A HA 0.145 4.465 4.320 0.000 0.000 0.218 326 A C 1.806 179.421 177.584 0.051 0.000 1.157 326 A CA 2.403 54.451 52.037 0.018 0.000 0.689 326 A CB -0.817 18.194 19.000 0.018 0.000 0.787 326 A HN 1.372 nan 8.150 nan 0.000 0.465 327 T N -3.782 110.808 114.554 0.061 0.000 3.168 327 T HA 0.526 4.876 4.350 0.000 0.000 0.261 327 T C 0.776 175.565 174.700 0.148 0.000 0.931 327 T CA 0.981 63.136 62.100 0.093 0.000 0.949 327 T CB -0.566 68.339 68.868 0.061 0.000 1.229 327 T HN 0.612 nan 8.240 nan 0.000 0.504 328 A N 0.877 123.755 122.820 0.098 0.000 2.287 328 A HA 0.716 5.036 4.320 0.000 0.000 0.273 328 A C -0.849 176.778 177.584 0.072 0.000 1.091 328 A CA -0.263 51.842 52.037 0.113 0.000 0.817 328 A CB 0.182 19.207 19.000 0.043 0.000 1.069 328 A HN 0.717 nan 8.150 nan 0.000 0.492 329 H N -0.712 118.365 119.070 0.011 0.000 2.851 329 H HA 0.629 5.185 4.556 0.000 0.000 0.372 329 H C -0.494 174.832 175.328 -0.004 0.000 1.158 329 H CA -0.405 55.653 56.048 0.016 0.000 1.159 329 H CB 1.489 31.265 29.762 0.023 0.000 1.757 329 H HN 0.667 nan 8.280 nan 0.000 0.546 330 R N 2.013 122.546 120.500 0.054 0.000 2.480 330 R HA 0.419 4.759 4.340 0.000 0.000 0.306 330 R C -0.856 175.489 176.300 0.075 0.000 0.958 330 R CA -1.163 54.944 56.100 0.011 0.000 0.861 330 R CB 0.942 31.230 30.300 -0.020 0.000 1.171 330 R HN 0.418 nan 8.270 nan 0.000 0.445 331 R N 3.644 124.136 120.500 -0.014 0.000 2.272 331 R HA 0.098 4.438 4.340 0.000 0.000 0.334 331 R C -1.341 174.938 176.300 -0.036 0.000 1.117 331 R CA -0.054 56.063 56.100 0.028 0.000 0.966 331 R CB -0.227 30.079 30.300 0.010 0.000 1.049 331 R HN 0.428 nan 8.270 nan 0.000 0.477 332 Y N 3.401 123.693 120.300 -0.013 0.000 2.539 332 Y HA 0.130 4.680 4.550 0.000 0.000 0.352 332 Y C 0.362 176.252 175.900 -0.017 0.000 1.004 332 Y CA -0.096 57.991 58.100 -0.021 0.000 1.278 332 Y CB 1.122 39.569 38.460 -0.021 0.000 1.136 332 Y HN 0.283 nan 8.280 nan 0.000 0.528 333 V N 4.178 124.110 119.914 0.029 0.000 2.294 333 V HA 0.493 4.613 4.120 0.000 0.000 0.272 333 V C -0.363 175.734 176.094 0.006 0.000 1.027 333 V CA -0.451 61.864 62.300 0.024 0.000 0.823 333 V CB 0.183 32.008 31.823 0.004 0.000 1.030 333 V HN 0.677 nan 8.190 nan 0.000 0.457 334 S N 5.232 120.949 115.700 0.028 0.000 2.565 334 S HA 0.739 5.209 4.470 0.000 0.000 0.274 334 S C -0.172 174.411 174.600 -0.028 0.000 1.309 334 S CA -0.421 57.782 58.200 0.005 0.000 1.043 334 S CB 1.842 65.056 63.200 0.023 0.000 0.939 334 S HN 0.932 nan 8.310 nan 0.000 0.504 335 V N 0.747 120.620 119.914 -0.068 0.000 3.105 335 V HA 0.315 4.435 4.120 0.000 0.000 0.311 335 V C 0.376 176.444 176.094 -0.043 0.000 1.287 335 V CA -0.590 61.655 62.300 -0.092 0.000 1.066 335 V CB 2.277 33.939 31.823 -0.269 0.000 1.105 335 V HN 0.888 nan 8.190 nan 0.000 0.462 336 D N -0.038 120.387 120.400 0.043 0.000 2.149 336 D HA 0.102 4.742 4.640 0.000 0.000 0.201 336 D C 0.915 177.295 176.300 0.133 0.000 0.972 336 D CA 1.740 55.816 54.000 0.127 0.000 0.835 336 D CB 0.208 41.150 40.800 0.237 0.000 0.966 336 D HN 0.665 nan 8.370 nan 0.000 0.476 337 G N -1.667 107.271 108.800 0.230 0.000 3.110 337 G HA2 0.563 4.523 3.960 0.000 0.000 0.207 337 G HA3 0.563 4.523 3.960 0.000 0.000 0.207 337 G C 0.418 175.438 174.900 0.199 0.000 1.841 337 G CA 0.401 45.633 45.100 0.219 0.000 0.751 337 G HN 0.583 nan 8.290 nan 0.000 0.771 338 G N -0.943 108.026 108.800 0.281 0.000 2.292 338 G HA2 0.165 4.125 3.960 0.000 0.000 0.194 338 G HA3 0.165 4.125 3.960 0.000 0.000 0.194 338 G C 1.107 176.120 174.900 0.188 0.000 1.329 338 G CA 0.466 45.710 45.100 0.240 0.000 1.100 338 G HN 1.096 nan 8.290 nan 0.000 0.470 339 M N 0.893 120.523 119.600 0.051 0.000 2.446 339 M HA 0.095 4.575 4.480 0.000 0.000 0.263 339 M C 2.257 178.537 176.300 -0.033 0.000 1.066 339 M CA 2.741 58.019 55.300 -0.037 0.000 1.087 339 M CB -0.612 31.926 32.600 -0.104 0.000 1.406 339 M HN 0.753 nan 8.290 nan 0.000 0.459 340 S N 1.656 117.348 115.700 -0.014 0.000 2.399 340 S HA -0.197 4.273 4.470 0.000 0.000 0.231 340 S C 1.239 175.925 174.600 0.143 0.000 1.022 340 S CA 1.517 59.780 58.200 0.105 0.000 0.983 340 S CB -0.771 62.615 63.200 0.310 0.000 0.803 340 S HN 0.813 nan 8.310 nan 0.000 0.480 341 D N -0.178 120.341 120.400 0.199 0.000 2.379 341 D HA 0.180 4.820 4.640 0.000 0.000 0.208 341 D C 0.237 176.699 176.300 0.271 0.000 1.065 341 D CA -0.283 53.867 54.000 0.249 0.000 0.848 341 D CB -0.047 40.899 40.800 0.243 0.000 0.949 341 D HN 0.343 nan 8.370 nan 0.000 0.509 342 N N 0.211 119.024 118.700 0.188 0.000 2.793 342 N HA 0.117 4.857 4.740 0.000 0.000 0.251 342 N C -1.129 174.448 175.510 0.110 0.000 1.308 342 N CA -0.422 52.726 53.050 0.163 0.000 0.781 342 N CB 0.709 39.254 38.487 0.096 0.000 1.439 342 N HN 0.176 nan 8.380 nan 0.000 0.562 343 I N 2.221 122.855 120.570 0.107 0.000 3.883 343 I HA 0.183 4.353 4.170 0.000 0.000 0.326 343 I C 1.622 177.766 176.117 0.045 0.000 1.283 343 I CA 0.009 61.330 61.300 0.034 0.000 1.161 343 I CB 0.167 38.155 38.000 -0.020 0.000 1.012 343 I HN 0.374 nan 8.210 nan 0.000 0.421 344 R N -0.239 120.365 120.500 0.173 0.000 2.120 344 R HA -0.129 4.211 4.340 0.000 0.000 0.234 344 R C 1.927 178.337 176.300 0.183 0.000 1.123 344 R CA 1.850 58.109 56.100 0.266 0.000 0.975 344 R CB -0.522 30.036 30.300 0.429 0.000 0.866 344 R HN 0.332 nan 8.270 nan 0.000 0.446 345 T N 0.707 115.364 114.554 0.170 0.000 2.770 345 T HA -0.053 4.297 4.350 0.000 0.000 0.263 345 T C 1.901 176.618 174.700 0.029 0.000 1.039 345 T CA 1.328 63.502 62.100 0.123 0.000 1.142 345 T CB -0.107 68.843 68.868 0.136 0.000 0.868 345 T HN 0.356 nan 8.240 nan 0.000 0.435 346 A N 0.728 123.544 122.820 -0.008 0.000 1.969 346 A HA 0.070 4.390 4.320 0.000 0.000 0.218 346 A C 2.162 179.666 177.584 -0.133 0.000 1.169 346 A CA 1.054 53.056 52.037 -0.058 0.000 0.635 346 A CB -0.511 18.450 19.000 -0.066 0.000 0.810 346 A HN 0.401 nan 8.150 nan 0.000 0.445 347 L N -2.542 118.544 121.223 -0.229 0.000 2.202 347 L HA 0.154 4.494 4.340 0.000 0.000 0.205 347 L C 1.613 178.120 176.870 -0.605 0.000 1.083 347 L CA 1.690 56.232 54.840 -0.496 0.000 0.790 347 L CB -0.247 41.362 42.059 -0.751 0.000 0.942 347 L HN 0.460 nan 8.230 nan 0.000 0.452 348 Y N -1.315 118.957 120.300 -0.046 0.000 2.453 348 Y HA 0.463 5.013 4.550 0.000 0.000 0.247 348 Y C 1.521 177.370 175.900 -0.085 0.000 1.124 348 Y CA -0.006 58.048 58.100 -0.077 0.000 1.243 348 Y CB 0.482 38.884 38.460 -0.097 0.000 1.213 348 Y HN 0.109 nan 8.280 nan 0.000 0.523 349 G N 1.348 110.178 108.800 0.051 0.000 2.182 349 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 349 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 349 G C 0.310 175.206 174.900 -0.006 0.000 1.042 349 G CA -0.042 45.067 45.100 0.014 0.000 0.775 349 G HN 0.594 nan 8.290 nan 0.000 0.501 350 A N -0.826 121.993 122.820 -0.002 0.000 2.448 350 A HA 0.618 4.938 4.320 0.000 0.000 0.239 350 A C 0.577 178.075 177.584 -0.143 0.000 1.080 350 A CA 0.596 52.535 52.037 -0.164 0.000 0.779 350 A CB 0.361 19.207 19.000 -0.256 0.000 1.026 350 A HN 0.627 nan 8.150 nan 0.000 0.499 351 Q N 0.031 119.656 119.800 -0.292 0.000 2.327 351 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 351 Q C -1.888 174.020 176.000 -0.153 0.000 1.022 351 Q CA -0.055 55.677 55.803 -0.119 0.000 0.773 351 Q CB 1.723 30.437 28.738 -0.040 0.000 1.251 351 Q HN 0.727 nan 8.270 nan 0.000 0.457 352 Y N 0.170 120.510 120.300 0.067 0.000 2.528 352 Y HA 0.292 4.842 4.550 0.000 0.000 0.335 352 Y C 0.054 176.025 175.900 0.118 0.000 1.093 352 Y CA -0.946 57.233 58.100 0.131 0.000 1.134 352 Y CB 1.407 39.940 38.460 0.120 0.000 1.253 352 Y HN 0.511 nan 8.280 nan 0.000 0.478 353 D N 0.781 121.341 120.400 0.267 0.000 2.255 353 D HA 0.436 5.076 4.640 0.000 0.000 0.249 353 D C -1.469 174.972 176.300 0.235 0.000 1.078 353 D CA 0.078 54.212 54.000 0.224 0.000 0.896 353 D CB 1.482 42.383 40.800 0.168 0.000 1.194 353 D HN 0.319 nan 8.370 nan 0.000 0.429 354 V N 3.845 123.943 119.914 0.306 0.000 2.777 354 V HA 0.628 4.748 4.120 0.000 0.000 0.306 354 V C -1.339 174.962 176.094 0.344 0.000 1.112 354 V CA -0.562 61.930 62.300 0.319 0.000 0.917 354 V CB 1.761 33.703 31.823 0.199 0.000 1.018 354 V HN 0.562 nan 8.190 nan 0.000 0.426 355 R N 3.767 124.494 120.500 0.379 0.000 2.686 355 R HA 0.649 4.989 4.340 0.000 0.000 0.283 355 R C -1.183 175.195 176.300 0.131 0.000 0.978 355 R CA -0.685 55.541 56.100 0.209 0.000 0.897 355 R CB 1.965 32.308 30.300 0.072 0.000 1.192 355 R HN 0.741 nan 8.270 nan 0.000 0.457 356 L N 3.559 124.829 121.223 0.078 0.000 2.499 356 L HA 0.094 4.434 4.340 0.000 0.000 0.273 356 L C 0.572 177.445 176.870 0.006 0.000 1.195 356 L CA 0.670 55.540 54.840 0.051 0.000 0.882 356 L CB 1.175 43.260 42.059 0.043 0.000 1.133 356 L HN 0.703 nan 8.230 nan 0.000 0.483 357 V N -0.051 119.873 119.914 0.016 0.000 3.480 357 V HA 0.133 4.253 4.120 0.000 0.000 0.263 357 V C 1.500 177.594 176.094 -0.000 0.000 1.442 357 V CA 0.769 63.060 62.300 -0.014 0.000 1.053 357 V CB 0.029 31.848 31.823 -0.007 0.000 0.846 357 V HN 0.853 nan 8.190 nan 0.000 0.440 358 S N 1.801 117.512 115.700 0.018 0.000 2.474 358 S HA 0.065 4.535 4.470 0.000 0.000 0.235 358 S C 0.975 175.580 174.600 0.009 0.000 0.997 358 S CA 0.747 58.958 58.200 0.018 0.000 0.949 358 S CB -0.373 62.844 63.200 0.027 0.000 0.766 358 S HN 1.023 nan 8.310 nan 0.000 0.517 359 R N -1.583 118.920 120.500 0.005 0.000 2.829 359 R HA 0.503 4.843 4.340 0.000 0.000 0.284 359 R C -2.261 174.038 176.300 -0.002 0.000 1.006 359 R CA -0.879 55.222 56.100 0.002 0.000 0.844 359 R CB 0.539 30.844 30.300 0.008 0.000 1.309 359 R HN 0.005 nan 8.270 nan 0.000 0.494 360 V N 0.827 120.740 119.914 -0.002 0.000 2.612 360 V HA 0.571 4.691 4.120 0.000 0.000 0.301 360 V C -0.223 175.874 176.094 0.005 0.000 1.046 360 V CA -0.415 61.883 62.300 -0.003 0.000 0.946 360 V CB 1.661 33.480 31.823 -0.007 0.000 1.003 360 V HN 0.742 nan 8.190 nan 0.000 0.459 361 S N 1.108 116.813 115.700 0.009 0.000 2.568 361 S HA 0.424 4.894 4.470 0.000 0.000 0.293 361 S C 0.190 174.798 174.600 0.013 0.000 1.089 361 S CA -0.692 57.517 58.200 0.015 0.000 0.945 361 S CB 1.685 64.899 63.200 0.024 0.000 1.077 361 S HN 0.804 nan 8.310 nan 0.000 0.485 362 D N 1.815 122.223 120.400 0.013 0.000 2.262 362 D HA 0.184 4.824 4.640 0.000 0.000 0.212 362 D C 0.970 177.279 176.300 0.016 0.000 0.964 362 D CA 0.435 54.441 54.000 0.011 0.000 0.875 362 D CB -0.402 40.403 40.800 0.009 0.000 0.996 362 D HN 0.652 nan 8.370 nan 0.000 0.497 363 A N 3.082 125.915 122.820 0.022 0.000 2.555 363 A HA 0.182 4.502 4.320 0.000 0.000 0.233 363 A C -2.064 175.541 177.584 0.036 0.000 1.060 363 A CA -0.531 51.523 52.037 0.028 0.000 0.759 363 A CB -0.333 18.687 19.000 0.033 0.000 0.995 363 A HN 0.005 nan 8.150 nan 0.000 0.506 364 P HA 0.249 nan 4.420 nan 0.000 0.274 364 P C -2.755 174.594 177.300 0.081 0.000 1.231 364 P CA -1.413 61.713 63.100 0.044 0.000 0.790 364 P CB 0.011 31.734 31.700 0.039 0.000 0.951 365 P HA 0.110 nan 4.420 nan 0.000 0.271 365 P C -0.567 176.931 177.300 0.329 0.000 1.216 365 P CA 0.147 63.360 63.100 0.189 0.000 0.771 365 P CB 0.723 32.479 31.700 0.094 0.000 0.864 366 V N 5.320 125.453 119.914 0.366 0.000 2.680 366 V HA 0.383 4.503 4.120 0.000 0.000 0.309 366 V C -2.217 173.967 176.094 0.151 0.000 1.052 366 V CA -2.454 60.017 62.300 0.286 0.000 0.908 366 V CB 2.287 34.194 31.823 0.140 0.000 1.001 366 V HN 0.527 nan 8.190 nan 0.000 0.431 367 P HA 0.404 nan 4.420 nan 0.000 0.271 367 P C -0.889 176.184 177.300 -0.378 0.000 1.220 367 P CA 0.180 62.863 63.100 -0.695 0.000 0.768 367 P CB 1.113 32.406 31.700 -0.679 0.000 0.848 368 A N 3.721 126.288 122.820 -0.422 0.000 2.583 368 A HA 0.780 5.100 4.320 0.000 0.000 0.289 368 A C -0.918 176.455 177.584 -0.352 0.000 1.151 368 A CA -0.733 51.124 52.037 -0.300 0.000 0.695 368 A CB 1.771 20.677 19.000 -0.157 0.000 1.290 368 A HN 0.427 nan 8.150 nan 0.000 0.419 369 R N 0.515 120.761 120.500 -0.423 0.000 2.500 369 R HA 0.356 4.696 4.340 0.000 0.000 0.299 369 R C -1.843 174.286 176.300 -0.286 0.000 1.038 369 R CA -0.672 55.169 56.100 -0.432 0.000 0.903 369 R CB 1.557 31.353 30.300 -0.839 0.000 1.177 369 R HN 0.645 nan 8.270 nan 0.000 0.455 370 L N 4.592 125.718 121.223 -0.162 0.000 2.369 370 L HA 0.275 4.615 4.340 0.000 0.000 0.279 370 L C -0.640 176.163 176.870 -0.110 0.000 1.108 370 L CA 0.257 55.023 54.840 -0.122 0.000 0.852 370 L CB 1.056 43.049 42.059 -0.110 0.000 1.169 370 L HN 0.282 nan 8.230 nan 0.000 0.452 371 V N 4.718 124.586 119.914 -0.076 0.000 3.126 371 V HA 0.885 5.005 4.120 0.000 0.000 0.314 371 V C 0.482 176.550 176.094 -0.042 0.000 1.138 371 V CA 0.010 62.305 62.300 -0.008 0.000 1.034 371 V CB 2.077 33.978 31.823 0.130 0.000 1.075 371 V HN 0.858 nan 8.190 nan 0.000 0.442 372 G N 0.982 109.789 108.800 0.013 0.000 2.990 372 G HA2 0.463 4.423 3.960 0.000 0.000 0.208 372 G HA3 0.463 4.423 3.960 0.000 0.000 0.208 372 G C -0.033 174.888 174.900 0.034 0.000 1.334 372 G CA 0.037 45.151 45.100 0.023 0.000 1.024 372 G HN 0.793 nan 8.290 nan 0.000 0.574 373 K N -0.877 119.529 120.400 0.011 0.000 2.413 373 K HA 0.296 4.616 4.320 0.000 0.000 0.204 373 K C -0.299 176.213 176.600 -0.147 0.000 1.041 373 K CA -0.339 55.899 56.287 -0.083 0.000 1.082 373 K CB 0.161 32.584 32.500 -0.128 0.000 0.871 373 K HN 0.435 nan 8.250 nan 0.000 0.535 374 H N 0.159 119.209 119.070 -0.033 0.000 2.547 374 H HA 0.167 4.723 4.556 0.000 0.000 0.362 374 H C -0.157 175.121 175.328 -0.083 0.000 1.181 374 H CA -0.575 55.415 56.048 -0.097 0.000 1.376 374 H CB 0.995 30.712 29.762 -0.074 0.000 1.488 374 H HN 0.121 nan 8.280 nan 0.000 0.583 375 C N 2.486 121.774 119.300 -0.021 0.000 3.305 375 C HA 0.148 4.608 4.460 0.000 0.000 0.566 375 C C 0.463 175.475 174.990 0.035 0.000 1.178 375 C CA 0.253 59.260 59.018 -0.018 0.000 1.317 375 C CB -2.362 25.344 27.740 -0.057 0.000 1.634 375 C HN 0.667 nan 8.230 nan 0.000 0.643 376 E N -0.564 119.688 120.200 0.086 0.000 2.321 376 E HA 0.189 4.539 4.350 0.000 0.000 0.281 376 E C 0.386 177.033 176.600 0.079 0.000 0.910 376 E CA -0.257 56.208 56.400 0.109 0.000 0.770 376 E CB 1.392 31.222 29.700 0.217 0.000 1.225 376 E HN 0.190 nan 8.360 nan 0.000 0.417 377 S N 2.090 117.819 115.700 0.049 0.000 2.399 377 S HA -0.091 4.379 4.470 0.000 0.000 0.231 377 S C 1.496 176.128 174.600 0.053 0.000 1.022 377 S CA 1.131 59.353 58.200 0.036 0.000 0.983 377 S CB 0.035 63.245 63.200 0.015 0.000 0.803 377 S HN 0.657 nan 8.310 nan 0.000 0.480 378 G N 1.020 109.848 108.800 0.047 0.000 3.026 378 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 378 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 378 G C 0.030 174.954 174.900 0.040 0.000 1.169 378 G CA -0.198 44.923 45.100 0.035 0.000 0.788 378 G HN 0.390 nan 8.290 nan 0.000 0.533 379 D N 0.973 121.413 120.400 0.067 0.000 2.508 379 D HA 0.228 4.868 4.640 0.000 0.000 0.224 379 D C -0.052 176.288 176.300 0.067 0.000 1.171 379 D CA -0.207 53.838 54.000 0.074 0.000 1.006 379 D CB -0.443 40.439 40.800 0.137 0.000 1.073 379 D HN 0.108 nan 8.370 nan 0.000 0.513 380 I N 4.005 124.599 120.570 0.040 0.000 2.466 380 I HA 0.235 4.405 4.170 0.000 0.000 0.289 380 I C 1.082 177.203 176.117 0.007 0.000 1.026 380 I CA -0.771 60.545 61.300 0.026 0.000 1.078 380 I CB 2.119 40.137 38.000 0.030 0.000 1.249 380 I HN 0.211 nan 8.210 nan 0.000 0.429 381 I N 5.207 125.760 120.570 -0.029 0.000 2.556 381 I HA 0.079 4.249 4.170 0.000 0.000 0.251 381 I C 0.081 176.194 176.117 -0.007 0.000 1.105 381 I CA 0.841 62.110 61.300 -0.052 0.000 1.436 381 I CB 0.251 38.158 38.000 -0.155 0.000 1.139 381 I HN 0.216 nan 8.210 nan 0.000 0.438 382 V N 1.372 121.277 119.914 -0.014 0.000 2.482 382 V HA 0.306 4.426 4.120 0.000 0.000 0.295 382 V C 0.709 176.790 176.094 -0.021 0.000 1.026 382 V CA -0.653 61.667 62.300 0.034 0.000 0.856 382 V CB 1.999 33.846 31.823 0.039 0.000 1.001 382 V HN 0.136 nan 8.190 nan 0.000 0.424 383 R N 1.652 122.149 120.500 -0.005 0.000 2.062 383 R HA 0.073 4.413 4.340 0.000 0.000 0.226 383 R C -0.258 175.980 176.300 -0.103 0.000 1.125 383 R CA 1.037 57.107 56.100 -0.050 0.000 0.966 383 R CB 0.422 30.710 30.300 -0.019 0.000 0.861 383 R HN 0.723 nan 8.270 nan 0.000 0.433 384 D N 0.085 120.441 120.400 -0.073 0.000 2.346 384 D HA 0.159 4.799 4.640 0.000 0.000 0.255 384 D C -0.857 175.376 176.300 -0.112 0.000 1.276 384 D CA 0.027 53.950 54.000 -0.128 0.000 0.941 384 D CB 1.988 42.738 40.800 -0.083 0.000 1.199 384 D HN 0.042 nan 8.370 nan 0.000 0.537 385 T N 0.201 114.641 114.554 -0.189 0.000 2.551 385 T HA 0.679 5.029 4.350 0.000 0.000 0.249 385 T C -1.532 172.977 174.700 -0.319 0.000 0.851 385 T CA -0.366 61.684 62.100 -0.084 0.000 1.149 385 T CB 0.841 69.755 68.868 0.078 0.000 1.456 385 T HN 0.248 nan 8.240 nan 0.000 0.514 386 W N 1.060 122.382 121.300 0.036 0.000 3.097 386 W HA 0.624 5.284 4.660 0.000 0.000 0.335 386 W C -1.092 175.449 176.519 0.037 0.000 1.114 386 W CA -0.725 56.640 57.345 0.033 0.000 1.231 386 W CB 1.595 31.081 29.460 0.043 0.000 1.388 386 W HN 0.511 nan 8.180 nan 0.000 0.485 387 V N 0.653 120.707 119.914 0.234 0.000 2.823 387 V HA 0.749 4.869 4.120 0.000 0.000 0.312 387 V C -2.513 173.671 176.094 0.149 0.000 1.072 387 V CA -3.373 59.024 62.300 0.161 0.000 0.937 387 V CB 1.819 33.698 31.823 0.093 0.000 1.013 387 V HN 0.323 nan 8.190 nan 0.000 0.430 388 P HA 0.056 nan 4.420 nan 0.000 0.264 388 P C 0.036 177.382 177.300 0.077 0.000 1.183 388 P CA 0.437 63.591 63.100 0.089 0.000 0.763 388 P CB 0.737 32.476 31.700 0.064 0.000 0.807 389 D N 1.642 122.085 120.400 0.072 0.000 2.264 389 D HA -0.160 4.480 4.640 0.000 0.000 0.208 389 D C 0.895 177.222 176.300 0.045 0.000 0.966 389 D CA 1.056 55.093 54.000 0.061 0.000 0.864 389 D CB -0.224 40.610 40.800 0.056 0.000 0.933 389 D HN 0.389 nan 8.370 nan 0.000 0.499 390 D N -0.253 120.171 120.400 0.041 0.000 2.336 390 D HA -0.046 4.594 4.640 0.000 0.000 0.228 390 D C 0.756 177.076 176.300 0.034 0.000 1.120 390 D CA -0.579 53.441 54.000 0.033 0.000 0.839 390 D CB -0.851 39.965 40.800 0.027 0.000 0.932 390 D HN 0.218 nan 8.370 nan 0.000 0.509 391 I N 1.949 122.543 120.570 0.041 0.000 2.683 391 I HA 0.088 4.258 4.170 0.000 0.000 0.286 391 I C 0.185 176.324 176.117 0.036 0.000 1.175 391 I CA 0.242 61.566 61.300 0.041 0.000 1.429 391 I CB 0.170 38.198 38.000 0.046 0.000 1.371 391 I HN 0.106 nan 8.210 nan 0.000 0.569 392 R N 6.930 127.450 120.500 0.033 0.000 2.692 392 R HA 0.569 4.909 4.340 0.000 0.000 0.269 392 R C -3.324 172.993 176.300 0.028 0.000 1.030 392 R CA -1.764 54.353 56.100 0.029 0.000 0.882 392 R CB 0.800 31.114 30.300 0.025 0.000 1.250 392 R HN 0.242 nan 8.270 nan 0.000 0.465 393 P HA 0.114 nan 4.420 nan 0.000 0.269 393 P C 0.651 177.966 177.300 0.026 0.000 1.217 393 P CA 1.870 64.986 63.100 0.025 0.000 0.783 393 P CB 0.378 32.091 31.700 0.020 0.000 0.898 394 G N 0.423 109.240 108.800 0.028 0.000 2.284 394 G HA2 -0.233 3.727 3.960 0.000 0.000 0.261 394 G HA3 -0.233 3.727 3.960 0.000 0.000 0.261 394 G C 0.171 175.091 174.900 0.034 0.000 0.997 394 G CA 0.091 45.209 45.100 0.029 0.000 0.621 394 G HN 0.541 nan 8.290 nan 0.000 0.534 395 D N 0.407 120.828 120.400 0.036 0.000 2.419 395 D HA 0.373 5.013 4.640 0.000 0.000 0.236 395 D C 0.929 177.261 176.300 0.054 0.000 1.165 395 D CA 0.402 54.427 54.000 0.041 0.000 0.882 395 D CB 0.597 41.422 40.800 0.042 0.000 1.201 395 D HN 0.311 nan 8.370 nan 0.000 0.443 396 L N 1.616 122.874 121.223 0.057 0.000 2.313 396 L HA 0.387 4.727 4.340 0.000 0.000 0.283 396 L C 0.123 177.047 176.870 0.090 0.000 1.013 396 L CA -0.961 53.924 54.840 0.075 0.000 0.816 396 L CB 1.561 43.658 42.059 0.063 0.000 1.236 396 L HN 0.124 nan 8.230 nan 0.000 0.419 397 V N 0.315 120.306 119.914 0.129 0.000 2.919 397 V HA 1.014 5.134 4.120 0.000 0.000 0.316 397 V C -0.229 175.999 176.094 0.225 0.000 1.077 397 V CA -0.625 61.773 62.300 0.163 0.000 0.977 397 V CB 1.769 33.686 31.823 0.156 0.000 1.039 397 V HN 0.832 nan 8.190 nan 0.000 0.441 398 A N 2.009 124.994 122.820 0.275 0.000 2.486 398 A HA 0.852 5.172 4.320 0.000 0.000 0.300 398 A C -1.051 176.750 177.584 0.361 0.000 1.048 398 A CA -0.644 51.575 52.037 0.304 0.000 0.696 398 A CB 2.035 21.239 19.000 0.340 0.000 1.278 398 A HN 1.235 nan 8.150 nan 0.000 0.405 399 V N 1.701 121.725 119.914 0.185 0.000 2.435 399 V HA 0.658 4.778 4.120 0.000 0.000 0.290 399 V C 0.752 176.755 176.094 -0.151 0.000 1.030 399 V CA -0.196 62.139 62.300 0.057 0.000 0.881 399 V CB 1.340 33.195 31.823 0.053 0.000 0.983 399 V HN 1.276 nan 8.190 nan 0.000 0.445 400 A N 3.965 126.542 122.820 -0.405 0.000 2.322 400 A HA 0.745 5.065 4.320 0.000 0.000 0.269 400 A C 0.974 178.473 177.584 -0.141 0.000 1.094 400 A CA 0.188 51.828 52.037 -0.661 0.000 0.807 400 A CB 0.460 18.613 19.000 -1.411 0.000 1.047 400 A HN 2.386 nan 8.150 nan 0.000 0.487 401 A N 0.894 123.622 122.820 -0.154 0.000 2.800 401 A HA -0.088 4.232 4.320 0.000 0.000 0.292 401 A C 0.845 178.561 177.584 0.221 0.000 1.474 401 A CA 1.372 53.371 52.037 -0.064 0.000 0.744 401 A CB -2.480 16.328 19.000 -0.320 0.000 1.044 401 A HN 2.244 nan 8.150 nan 0.000 0.489 402 T N -3.444 111.236 114.554 0.210 0.000 3.176 402 T HA 0.439 4.789 4.350 0.000 0.000 0.263 402 T C 1.591 176.442 174.700 0.250 0.000 1.021 402 T CA 1.111 63.400 62.100 0.315 0.000 0.905 402 T CB 0.456 69.470 68.868 0.244 0.000 1.057 402 T HN 1.437 nan 8.240 nan 0.000 0.558 403 G N 1.251 110.135 108.800 0.140 0.000 2.471 403 G HA2 0.356 4.316 3.960 0.000 0.000 0.219 403 G HA3 0.356 4.316 3.960 0.000 0.000 0.219 403 G C 0.564 175.465 174.900 0.003 0.000 1.125 403 G CA 0.275 45.393 45.100 0.029 0.000 0.775 403 G HN 0.854 nan 8.290 nan 0.000 0.548 404 A N -1.131 121.746 122.820 0.096 0.000 2.343 404 A HA 0.622 4.942 4.320 0.000 0.000 0.316 404 A C -0.152 177.502 177.584 0.116 0.000 1.104 404 A CA -0.849 51.190 52.037 0.004 0.000 0.768 404 A CB 0.585 19.630 19.000 0.075 0.000 1.213 404 A HN 0.651 nan 8.150 nan 0.000 0.456 405 Y N -0.151 120.268 120.300 0.197 0.000 3.491 405 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 405 Y C 1.281 177.311 175.900 0.216 0.000 1.219 405 Y CA 0.596 58.812 58.100 0.194 0.000 1.485 405 Y CB -2.494 36.074 38.460 0.179 0.000 1.450 405 Y HN 0.642 nan 8.280 nan 0.000 0.603 406 C N -3.136 116.319 119.300 0.258 0.000 2.403 406 C HA 0.054 4.514 4.460 0.000 0.000 0.380 406 C C 2.408 177.522 174.990 0.207 0.000 1.490 406 C CA 0.506 59.695 59.018 0.284 0.000 2.457 406 C CB -0.857 27.104 27.740 0.367 0.000 2.341 406 C HN 0.652 nan 8.230 nan 0.000 0.626 407 Y N 2.130 122.351 120.300 -0.131 0.000 2.263 407 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 407 Y C 2.473 178.372 175.900 -0.001 0.000 1.130 407 Y CA 1.920 59.876 58.100 -0.240 0.000 1.179 407 Y CB -0.317 37.660 38.460 -0.805 0.000 0.998 407 Y HN 0.260 nan 8.280 nan 0.000 0.532 408 S N 0.400 116.245 115.700 0.242 0.000 2.387 408 S HA -0.199 4.271 4.470 0.000 0.000 0.230 408 S C 1.688 176.356 174.600 0.112 0.000 1.035 408 S CA 1.708 60.029 58.200 0.202 0.000 1.014 408 S CB -0.457 62.862 63.200 0.198 0.000 0.836 408 S HN 0.466 nan 8.310 nan 0.000 0.466 409 L N 1.910 123.205 121.223 0.121 0.000 2.607 409 L HA 0.168 4.508 4.340 0.000 0.000 0.228 409 L C 0.859 177.745 176.870 0.028 0.000 1.123 409 L CA -0.321 54.577 54.840 0.096 0.000 0.890 409 L CB -0.192 41.961 42.059 0.158 0.000 1.103 409 L HN 0.210 nan 8.230 nan 0.000 0.468 410 S N -0.297 115.377 115.700 -0.044 0.000 2.562 410 S HA 0.330 4.800 4.470 0.000 0.000 0.281 410 S C 0.287 174.846 174.600 -0.067 0.000 1.333 410 S CA -0.419 57.732 58.200 -0.082 0.000 1.052 410 S CB 1.213 64.248 63.200 -0.275 0.000 0.884 410 S HN 0.280 nan 8.310 nan 0.000 0.506 411 S N 2.488 118.180 115.700 -0.013 0.000 2.810 411 S HA 0.597 5.067 4.470 0.000 0.000 0.315 411 S C -0.367 174.273 174.600 0.066 0.000 1.138 411 S CA -1.310 56.897 58.200 0.012 0.000 0.889 411 S CB 1.108 64.314 63.200 0.009 0.000 1.236 411 S HN 0.770 nan 8.310 nan 0.000 0.548 412 R N 0.053 120.610 120.500 0.094 0.000 3.130 412 R HA 0.262 4.602 4.340 0.000 0.000 0.348 412 R C -0.915 175.511 176.300 0.211 0.000 1.241 412 R CA -0.313 55.865 56.100 0.131 0.000 1.141 412 R CB -0.150 30.201 30.300 0.085 0.000 1.453 412 R HN 0.651 nan 8.270 nan 0.000 0.590 413 Y N 1.655 122.010 120.300 0.093 0.000 2.620 413 Y HA -0.177 4.373 4.550 0.000 0.000 0.330 413 Y C 0.302 176.350 175.900 0.247 0.000 1.186 413 Y CA 0.539 58.704 58.100 0.109 0.000 1.467 413 Y CB 0.254 38.692 38.460 -0.037 0.000 1.262 413 Y HN 0.539 nan 8.280 nan 0.000 0.550 414 N N 5.174 123.830 118.700 -0.072 0.000 2.735 414 N HA -0.252 4.488 4.740 0.000 0.000 0.248 414 N C -0.651 174.835 175.510 -0.041 0.000 1.083 414 N CA 0.442 53.406 53.050 -0.143 0.000 0.703 414 N CB -0.593 37.753 38.487 -0.236 0.000 1.005 414 N HN 0.675 nan 8.380 nan 0.000 0.550 415 M N -2.242 117.374 119.600 0.026 0.000 2.169 415 M HA -0.209 4.271 4.480 0.000 0.000 0.196 415 M C -0.829 175.486 176.300 0.025 0.000 0.355 415 M CA 0.939 56.258 55.300 0.032 0.000 0.396 415 M CB -2.147 30.459 32.600 0.011 0.000 1.125 415 M HN 0.102 nan 8.290 nan 0.000 0.939 416 V N 0.211 120.159 119.914 0.057 0.000 2.350 416 V HA 0.615 4.735 4.120 0.000 0.000 0.276 416 V C 1.391 177.537 176.094 0.087 0.000 1.028 416 V CA -0.366 61.963 62.300 0.048 0.000 0.860 416 V CB 1.377 33.221 31.823 0.033 0.000 0.990 416 V HN 0.643 nan 8.190 nan 0.000 0.453 417 G N 4.272 113.112 108.800 0.067 0.000 2.606 417 G HA2 0.315 4.275 3.960 0.000 0.000 0.252 417 G HA3 0.315 4.275 3.960 0.000 0.000 0.252 417 G C 0.014 174.969 174.900 0.091 0.000 1.206 417 G CA -0.659 44.484 45.100 0.073 0.000 0.861 417 G HN 0.671 nan 8.290 nan 0.000 0.561 418 R N 1.481 122.030 120.500 0.082 0.000 2.484 418 R HA 0.096 4.436 4.340 0.000 0.000 0.293 418 R C -1.956 174.456 176.300 0.188 0.000 1.023 418 R CA -0.861 55.297 56.100 0.098 0.000 1.037 418 R CB 0.351 30.664 30.300 0.021 0.000 0.951 418 R HN 0.321 nan 8.270 nan 0.000 0.418 419 P HA -0.101 nan 4.420 nan 0.000 0.271 419 P C -0.852 176.637 177.300 0.314 0.000 1.233 419 P CA 0.110 63.362 63.100 0.254 0.000 0.795 419 P CB 0.510 32.366 31.700 0.260 0.000 0.936 420 A N 0.885 123.833 122.820 0.214 0.000 2.340 420 A HA 0.478 4.798 4.320 0.000 0.000 0.268 420 A C -0.470 177.213 177.584 0.165 0.000 1.100 420 A CA -0.235 51.899 52.037 0.161 0.000 0.803 420 A CB 0.092 19.151 19.000 0.098 0.000 1.043 420 A HN 0.323 nan 8.150 nan 0.000 0.488 421 V N 2.117 122.063 119.914 0.053 0.000 2.604 421 V HA 0.596 4.716 4.120 0.000 0.000 0.305 421 V C -0.411 175.626 176.094 -0.095 0.000 1.043 421 V CA -0.472 61.821 62.300 -0.012 0.000 0.888 421 V CB 1.544 33.241 31.823 -0.210 0.000 0.995 421 V HN 0.683 nan 8.190 nan 0.000 0.429 422 V N 2.750 122.604 119.914 -0.101 0.000 2.841 422 V HA 0.847 4.967 4.120 0.000 0.000 0.310 422 V C -0.019 176.049 176.094 -0.043 0.000 1.090 422 V CA -0.498 61.694 62.300 -0.180 0.000 0.930 422 V CB 2.205 33.792 31.823 -0.393 0.000 1.014 422 V HN 1.060 nan 8.190 nan 0.000 0.425 423 A N 3.570 126.398 122.820 0.013 0.000 2.324 423 A HA 0.898 5.218 4.320 0.000 0.000 0.330 423 A C -0.581 177.055 177.584 0.087 0.000 1.165 423 A CA -0.525 51.585 52.037 0.122 0.000 0.813 423 A CB 1.656 20.818 19.000 0.270 0.000 1.197 423 A HN 1.618 nan 8.150 nan 0.000 0.484 424 V N 0.905 120.872 119.914 0.087 0.000 2.443 424 V HA 0.627 4.747 4.120 0.000 0.000 0.293 424 V C -0.771 175.358 176.094 0.059 0.000 1.021 424 V CA -0.491 61.855 62.300 0.076 0.000 0.848 424 V CB 1.310 33.171 31.823 0.064 0.000 0.998 424 V HN 0.973 nan 8.190 nan 0.000 0.424 425 H N 5.085 124.143 119.070 -0.020 0.000 2.646 425 H HA 0.628 5.184 4.556 0.000 0.000 0.328 425 H C 0.453 175.766 175.328 -0.026 0.000 0.998 425 H CA 0.454 56.470 56.048 -0.052 0.000 1.225 425 H CB 1.437 31.143 29.762 -0.094 0.000 1.457 425 H HN 1.678 nan 8.280 nan 0.000 0.505 426 A N 3.397 126.193 122.820 -0.040 0.000 2.203 426 A HA -0.135 4.185 4.320 0.000 0.000 0.279 426 A C 1.676 179.304 177.584 0.073 0.000 1.396 426 A CA 1.687 53.744 52.037 0.035 0.000 0.747 426 A CB -2.041 17.026 19.000 0.111 0.000 1.151 426 A HN 1.877 nan 8.150 nan 0.000 0.345 427 G N -0.681 108.147 108.800 0.048 0.000 2.212 427 G HA2 -0.330 3.630 3.960 0.000 0.000 0.266 427 G HA3 -0.330 3.630 3.960 0.000 0.000 0.266 427 G C 0.104 175.043 174.900 0.066 0.000 0.978 427 G CA 0.617 45.747 45.100 0.049 0.000 0.632 427 G HN 1.257 nan 8.290 nan 0.000 0.537 428 N N 0.537 119.287 118.700 0.085 0.000 2.361 428 N HA 0.668 5.408 4.740 0.000 0.000 0.302 428 N C -0.515 175.058 175.510 0.106 0.000 1.074 428 N CA 0.404 53.508 53.050 0.089 0.000 0.850 428 N CB 1.714 40.246 38.487 0.075 0.000 1.228 428 N HN 0.634 nan 8.380 nan 0.000 0.491 429 A N 2.750 125.646 122.820 0.128 0.000 2.353 429 A HA 0.531 4.851 4.320 0.000 0.000 0.299 429 A C -0.569 177.120 177.584 0.174 0.000 1.089 429 A CA -0.805 51.322 52.037 0.151 0.000 0.736 429 A CB 0.840 19.973 19.000 0.222 0.000 1.195 429 A HN 0.793 nan 8.150 nan 0.000 0.447 430 R N 1.712 122.267 120.500 0.091 0.000 2.778 430 R HA 0.788 5.128 4.340 0.000 0.000 0.277 430 R C -1.063 175.196 176.300 -0.069 0.000 0.977 430 R CA -0.866 55.280 56.100 0.076 0.000 0.950 430 R CB 1.190 31.534 30.300 0.074 0.000 1.165 430 R HN 0.458 nan 8.270 nan 0.000 0.474 431 L N 2.722 123.908 121.223 -0.063 0.000 2.410 431 L HA 0.104 4.444 4.340 0.000 0.000 0.273 431 L C 0.195 177.036 176.870 -0.048 0.000 1.144 431 L CA 0.319 55.078 54.840 -0.135 0.000 0.863 431 L CB 1.603 43.664 42.059 0.004 0.000 1.140 431 L HN 0.753 nan 8.230 nan 0.000 0.463 432 V N 5.075 124.948 119.914 -0.068 0.000 2.690 432 V HA 0.197 4.316 4.120 0.000 0.000 0.240 432 V C 0.437 176.499 176.094 -0.053 0.000 1.078 432 V CA 0.351 62.621 62.300 -0.050 0.000 1.102 432 V CB -0.036 31.750 31.823 -0.062 0.000 0.800 432 V HN 0.563 nan 8.190 nan 0.000 0.479 433 L N 1.785 122.975 121.223 -0.056 0.000 2.406 433 L HA 0.492 4.832 4.340 0.000 0.000 0.272 433 L C 0.059 176.947 176.870 0.031 0.000 0.980 433 L CA -0.505 54.322 54.840 -0.023 0.000 0.831 433 L CB 1.892 43.901 42.059 -0.083 0.000 1.253 433 L HN 0.297 nan 8.230 nan 0.000 0.406 434 R N 3.413 123.947 120.500 0.058 0.000 2.649 434 R HA 0.422 4.762 4.340 0.000 0.000 0.270 434 R C -0.193 176.176 176.300 0.114 0.000 1.105 434 R CA -0.622 55.527 56.100 0.081 0.000 1.193 434 R CB 1.026 31.370 30.300 0.074 0.000 1.120 434 R HN 0.666 nan 8.270 nan 0.000 0.561 435 R N 1.247 121.817 120.500 0.116 0.000 2.459 435 R HA 0.152 4.492 4.340 0.000 0.000 0.281 435 R C -0.762 175.601 176.300 0.104 0.000 1.050 435 R CA -0.466 55.710 56.100 0.127 0.000 1.055 435 R CB 0.969 31.340 30.300 0.118 0.000 1.045 435 R HN 0.726 nan 8.270 nan 0.000 0.495 436 E N 0.999 121.259 120.200 0.101 0.000 2.345 436 E HA 0.180 4.530 4.350 0.000 0.000 0.259 436 E C -0.346 176.292 176.600 0.063 0.000 1.117 436 E CA -0.288 56.159 56.400 0.077 0.000 0.913 436 E CB 1.479 31.221 29.700 0.071 0.000 1.057 436 E HN 0.791 nan 8.360 nan 0.000 0.432 437 T N -3.532 111.052 114.554 0.051 0.000 2.804 437 T HA 0.200 4.550 4.350 0.000 0.000 0.290 437 T C 0.895 175.616 174.700 0.034 0.000 1.099 437 T CA -0.813 61.312 62.100 0.042 0.000 1.011 437 T CB 0.721 69.612 68.868 0.039 0.000 1.291 437 T HN 0.108 nan 8.240 nan 0.000 0.523 438 V N 1.104 121.035 119.914 0.028 0.000 2.688 438 V HA -0.119 4.001 4.120 0.000 0.000 0.256 438 V C 2.190 178.297 176.094 0.022 0.000 1.084 438 V CA 1.973 64.287 62.300 0.022 0.000 1.103 438 V CB -0.879 30.954 31.823 0.017 0.000 0.688 438 V HN 0.832 nan 8.190 nan 0.000 0.480 439 D N 0.555 120.970 120.400 0.024 0.000 2.103 439 D HA -0.128 4.512 4.640 0.000 0.000 0.199 439 D C 1.814 178.127 176.300 0.023 0.000 0.978 439 D CA 1.588 55.601 54.000 0.022 0.000 0.829 439 D CB -0.224 40.589 40.800 0.022 0.000 0.981 439 D HN 0.529 nan 8.370 nan 0.000 0.464 440 D N 0.393 120.809 120.400 0.028 0.000 2.182 440 D HA -0.139 4.501 4.640 0.000 0.000 0.201 440 D C 1.872 178.188 176.300 0.027 0.000 0.986 440 D CA 0.385 54.402 54.000 0.029 0.000 0.847 440 D CB -0.066 40.756 40.800 0.036 0.000 0.942 440 D HN 0.065 nan 8.370 nan 0.000 0.467 441 L N -0.232 121.007 121.223 0.027 0.000 2.141 441 L HA 0.018 4.358 4.340 0.000 0.000 0.209 441 L C 1.708 178.591 176.870 0.022 0.000 1.094 441 L CA 1.347 56.203 54.840 0.027 0.000 0.763 441 L CB -0.207 41.867 42.059 0.026 0.000 0.908 441 L HN 0.147 nan 8.230 nan 0.000 0.437 442 L N -1.528 119.707 121.223 0.020 0.000 2.640 442 L HA 0.098 4.438 4.340 0.000 0.000 0.230 442 L C 2.028 178.907 176.870 0.015 0.000 1.123 442 L CA 0.375 55.225 54.840 0.016 0.000 0.900 442 L CB -0.157 41.911 42.059 0.014 0.000 1.146 442 L HN 0.243 nan 8.230 nan 0.000 0.484 443 S N -0.370 115.340 115.700 0.016 0.000 2.555 443 S HA 0.002 4.472 4.470 0.000 0.000 0.230 443 S C 1.457 176.064 174.600 0.012 0.000 0.978 443 S CA 0.582 58.790 58.200 0.014 0.000 0.934 443 S CB -0.122 63.087 63.200 0.016 0.000 0.766 443 S HN 0.487 nan 8.310 nan 0.000 0.533 444 L N -0.070 121.160 121.223 0.012 0.000 2.731 444 L HA 0.388 4.728 4.340 0.000 0.000 0.240 444 L C 0.751 177.627 176.870 0.010 0.000 1.120 444 L CA -0.168 54.679 54.840 0.010 0.000 0.913 444 L CB -0.079 41.987 42.059 0.011 0.000 1.213 444 L HN 0.224 nan 8.230 nan 0.000 0.515 445 E N 0.209 120.416 120.200 0.010 0.000 2.413 445 E HA 0.073 4.423 4.350 0.000 0.000 0.263 445 E C 0.105 176.710 176.600 0.008 0.000 1.015 445 E CA -0.193 56.212 56.400 0.009 0.000 0.916 445 E CB 1.529 31.234 29.700 0.010 0.000 0.947 445 E HN -0.061 nan 8.360 nan 0.000 0.440 446 V N 2.678 122.596 119.914 0.007 0.000 4.590 446 V HA 0.499 4.619 4.120 0.000 0.000 0.180 446 V C -0.033 176.064 176.094 0.005 0.000 1.032 446 V CA -0.328 61.975 62.300 0.006 0.000 1.463 446 V CB 0.339 32.165 31.823 0.005 0.000 2.093 446 V HN 0.751 nan 8.190 nan 0.000 0.413 447 R N 0.000 120.503 120.500 0.005 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.103 56.100 0.004 0.000 0.921 447 R CB 0.000 30.303 30.300 0.005 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535