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 3i1u_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.667 174.600 0.111 0.000 1.055 3 S CA 0.000 58.229 58.200 0.049 0.000 1.107 3 S CB 0.000 63.218 63.200 0.030 0.000 0.593 4 T N -1.026 113.571 114.554 0.072 0.000 3.113 4 T HA 0.080 4.481 4.350 0.085 0.000 0.263 4 T C 0.797 175.680 174.700 0.306 0.000 1.143 4 T CA 1.453 63.660 62.100 0.179 0.000 1.090 4 T CB -1.070 67.848 68.868 0.084 0.000 0.922 4 T HN 0.624 nan 8.240 nan 0.000 0.521 5 N N 0.928 119.747 118.700 0.199 0.000 2.373 5 N HA 0.076 4.866 4.740 0.085 0.000 0.181 5 N C 1.598 177.220 175.510 0.187 0.000 1.082 5 N CA 0.853 54.018 53.050 0.192 0.000 0.885 5 N CB 0.316 38.868 38.487 0.108 0.000 0.977 5 N HN 0.635 nan 8.380 nan 0.000 0.462 6 T N -2.706 111.952 114.554 0.175 0.000 3.023 6 T HA 0.167 4.568 4.350 0.085 0.000 0.253 6 T C 0.243 175.024 174.700 0.134 0.000 1.038 6 T CA -0.538 61.641 62.100 0.132 0.000 0.962 6 T CB -0.433 68.485 68.868 0.083 0.000 1.018 6 T HN 0.025 nan 8.240 nan 0.000 0.521 7 F N 3.656 123.603 119.950 -0.007 0.000 2.529 7 F HA 0.401 4.978 4.527 0.083 0.000 0.365 7 F C 0.425 176.087 175.800 -0.230 0.000 1.102 7 F CA -0.851 57.041 58.000 -0.180 0.000 1.271 7 F CB 0.486 39.282 39.000 -0.339 0.000 1.120 7 F HN 0.014 nan 8.300 nan 0.000 0.579 8 N N 5.460 123.772 118.700 -0.646 0.000 2.469 8 N HA 0.029 4.820 4.740 0.085 0.000 0.239 8 N C -0.078 175.264 175.510 -0.279 0.000 1.053 8 N CA 0.018 52.882 53.050 -0.309 0.000 0.937 8 N CB -0.018 38.333 38.487 -0.228 0.000 1.163 8 N HN 0.598 nan 8.380 nan 0.000 0.509 9 Y N 1.479 121.879 120.300 0.166 0.000 2.561 9 Y HA 0.135 4.735 4.550 0.084 0.000 0.291 9 Y C 1.776 177.740 175.900 0.107 0.000 1.141 9 Y CA 0.477 58.738 58.100 0.267 0.000 1.303 9 Y CB 0.299 38.971 38.460 0.353 0.000 1.015 9 Y HN 0.656 nan 8.280 nan 0.000 0.547 10 A N -0.857 122.034 122.820 0.119 0.000 2.507 10 A HA 0.315 4.686 4.320 0.085 0.000 0.270 10 A C 0.608 178.098 177.584 -0.157 0.000 1.318 10 A CA 0.280 52.308 52.037 -0.015 0.000 0.924 10 A CB -0.131 18.876 19.000 0.011 0.000 1.061 10 A HN 0.146 nan 8.150 nan 0.000 0.516 11 T N -1.577 112.837 114.554 -0.233 0.000 2.883 11 T HA 0.549 4.950 4.350 0.085 0.000 0.301 11 T C -1.510 172.897 174.700 -0.488 0.000 1.158 11 T CA -0.383 61.498 62.100 -0.365 0.000 1.007 11 T CB 0.626 69.292 68.868 -0.337 0.000 1.186 11 T HN 0.135 nan 8.240 nan 0.000 0.499 12 Y N 2.799 122.963 120.300 -0.226 0.000 2.309 12 Y HA 0.419 5.023 4.550 0.090 0.000 0.327 12 Y C 1.265 176.901 175.900 -0.439 0.000 1.172 12 Y CA -0.189 57.794 58.100 -0.194 0.000 1.280 12 Y CB 0.573 39.038 38.460 0.007 0.000 1.234 12 Y HN 0.498 nan 8.280 nan 0.000 0.512 13 H N -0.159 118.963 119.070 0.086 0.000 2.710 13 H HA 0.349 4.956 4.556 0.085 0.000 0.361 13 H C -0.096 175.157 175.328 -0.125 0.000 1.175 13 H CA -0.616 55.425 56.048 -0.011 0.000 1.206 13 H CB 1.885 31.669 29.762 0.037 0.000 1.750 13 H HN 0.648 nan 8.280 nan 0.000 0.553 14 T N -1.298 113.162 114.554 -0.156 0.000 2.816 14 T HA 0.101 4.502 4.350 0.085 0.000 0.282 14 T C 1.490 176.086 174.700 -0.173 0.000 0.993 14 T CA -0.726 61.007 62.100 -0.612 0.000 0.994 14 T CB 0.943 69.521 68.868 -0.483 0.000 1.025 14 T HN 0.340 nan 8.240 nan 0.000 0.529 15 L N 0.664 121.742 121.223 -0.241 0.000 2.012 15 L HA -0.060 4.331 4.340 0.085 0.000 0.210 15 L C 2.065 178.808 176.870 -0.213 0.000 1.073 15 L CA 2.083 56.873 54.840 -0.084 0.000 0.748 15 L CB -1.045 40.920 42.059 -0.156 0.000 0.891 15 L HN 0.733 nan 8.230 nan 0.000 0.431 16 D N -0.451 119.862 120.400 -0.144 0.000 2.144 16 D HA -0.188 4.503 4.640 0.085 0.000 0.199 16 D C 2.143 178.482 176.300 0.064 0.000 0.984 16 D CA 1.425 55.409 54.000 -0.026 0.000 0.834 16 D CB -0.030 40.763 40.800 -0.012 0.000 0.955 16 D HN 0.531 nan 8.370 nan 0.000 0.465 17 E N -0.082 120.151 120.200 0.055 0.000 2.110 17 E HA -0.090 4.311 4.350 0.085 0.000 0.193 17 E C 2.244 178.952 176.600 0.180 0.000 0.988 17 E CA 0.455 56.925 56.400 0.117 0.000 0.804 17 E CB 0.056 29.830 29.700 0.123 0.000 0.745 17 E HN 0.331 nan 8.360 nan 0.000 0.458 18 I N 0.092 120.764 120.570 0.170 0.000 2.286 18 I HA -0.230 3.991 4.170 0.085 0.000 0.245 18 I C 1.949 178.286 176.117 0.367 0.000 1.104 18 I CA 0.768 62.193 61.300 0.208 0.000 1.397 18 I CB -0.176 37.919 38.000 0.158 0.000 1.072 18 I HN 0.118 nan 8.210 nan 0.000 0.417 19 Y N 1.332 121.718 120.300 0.143 0.000 2.181 19 Y HA -0.247 4.354 4.550 0.085 0.000 0.288 19 Y C 2.392 178.313 175.900 0.035 0.000 1.146 19 Y CA 0.808 58.978 58.100 0.115 0.000 1.164 19 Y CB -1.039 37.529 38.460 0.180 0.000 0.982 19 Y HN 0.233 nan 8.280 nan 0.000 0.515 20 D N -0.609 119.925 120.400 0.223 0.000 2.123 20 D HA -0.209 4.482 4.640 0.085 0.000 0.196 20 D C 2.137 178.466 176.300 0.047 0.000 0.992 20 D CA 1.129 55.193 54.000 0.107 0.000 0.833 20 D CB -0.876 39.992 40.800 0.114 0.000 0.954 20 D HN 0.330 nan 8.370 nan 0.000 0.455 21 F N 1.021 120.928 119.950 -0.073 0.000 2.126 21 F HA -0.224 4.355 4.527 0.087 0.000 0.299 21 F C 2.264 177.947 175.800 -0.195 0.000 1.096 21 F CA 1.404 59.255 58.000 -0.248 0.000 1.255 21 F CB -0.253 38.414 39.000 -0.555 0.000 0.997 21 F HN -0.137 nan 8.300 nan 0.000 0.479 22 M N 0.249 119.742 119.600 -0.178 0.000 2.080 22 M HA -0.240 4.291 4.480 0.085 0.000 0.260 22 M C 1.788 177.869 176.300 -0.364 0.000 1.068 22 M CA 1.967 57.081 55.300 -0.309 0.000 1.109 22 M CB -0.683 31.808 32.600 -0.182 0.000 1.342 22 M HN 0.096 nan 8.290 nan 0.000 0.405 23 D N 0.615 120.853 120.400 -0.270 0.000 2.117 23 D HA -0.093 4.598 4.640 0.085 0.000 0.197 23 D C 2.105 178.267 176.300 -0.229 0.000 0.987 23 D CA 1.241 55.102 54.000 -0.232 0.000 0.829 23 D CB -0.356 40.349 40.800 -0.157 0.000 0.961 23 D HN 0.348 nan 8.370 nan 0.000 0.460 24 L N 0.066 121.137 121.223 -0.253 0.000 2.046 24 L HA -0.156 4.235 4.340 0.085 0.000 0.208 24 L C 2.446 179.145 176.870 -0.285 0.000 1.077 24 L CA 0.479 55.179 54.840 -0.234 0.000 0.747 24 L CB -0.343 41.595 42.059 -0.203 0.000 0.896 24 L HN 0.050 nan 8.230 nan 0.000 0.432 25 L N -0.683 120.267 121.223 -0.455 0.000 2.056 25 L HA -0.149 4.241 4.340 0.085 0.000 0.207 25 L C 2.363 179.115 176.870 -0.196 0.000 1.078 25 L CA 1.454 56.078 54.840 -0.360 0.000 0.749 25 L CB -0.243 41.458 42.059 -0.597 0.000 0.901 25 L HN -0.080 nan 8.230 nan 0.000 0.433 26 V N -0.261 119.506 119.914 -0.245 0.000 2.343 26 V HA -0.277 3.894 4.120 0.085 0.000 0.247 26 V C 2.726 178.733 176.094 -0.145 0.000 1.051 26 V CA 1.557 63.742 62.300 -0.191 0.000 1.036 26 V CB -1.202 30.491 31.823 -0.217 0.000 0.654 26 V HN 0.581 nan 8.190 nan 0.000 0.451 27 A N -0.505 122.223 122.820 -0.154 0.000 1.933 27 A HA -0.266 4.105 4.320 0.085 0.000 0.218 27 A C 2.290 179.788 177.584 -0.145 0.000 1.175 27 A CA 1.991 53.950 52.037 -0.130 0.000 0.628 27 A CB -0.433 18.495 19.000 -0.119 0.000 0.814 27 A HN 0.629 nan 8.150 nan 0.000 0.444 28 E N -1.275 118.814 120.200 -0.185 0.000 2.158 28 E HA -0.124 4.277 4.350 0.085 0.000 0.191 28 E C 0.101 176.418 176.600 -0.470 0.000 0.982 28 E CA 0.585 56.798 56.400 -0.313 0.000 0.823 28 E CB 0.016 29.516 29.700 -0.333 0.000 0.766 28 E HN 0.710 nan 8.360 nan 0.000 0.468 29 H N -0.338 118.679 119.070 -0.088 0.000 2.471 29 H HA 0.166 4.773 4.556 0.085 0.000 0.234 29 H C -1.958 173.319 175.328 -0.085 0.000 1.388 29 H CA -1.429 54.580 56.048 -0.065 0.000 1.198 29 H CB 1.206 30.940 29.762 -0.045 0.000 1.714 29 H HN 0.257 nan 8.280 nan 0.000 0.536 30 P HA -0.130 nan 4.420 nan 0.000 0.222 30 P C 1.201 178.482 177.300 -0.032 0.000 1.147 30 P CA 0.930 64.004 63.100 -0.042 0.000 0.790 30 P CB 0.569 32.239 31.700 -0.050 0.000 0.780 31 Q N -1.271 118.527 119.800 -0.003 0.000 2.451 31 Q HA 0.087 4.478 4.340 0.085 0.000 0.206 31 Q C 1.695 177.673 176.000 -0.036 0.000 0.947 31 Q CA 0.445 56.242 55.803 -0.010 0.000 0.937 31 Q CB -0.100 28.647 28.738 0.015 0.000 1.025 31 Q HN 0.296 nan 8.270 nan 0.000 0.511 32 L N -1.618 119.584 121.223 -0.035 0.000 2.730 32 L HA 0.205 4.596 4.340 0.085 0.000 0.236 32 L C -0.208 176.569 176.870 -0.154 0.000 1.061 32 L CA 0.400 55.191 54.840 -0.081 0.000 0.898 32 L CB 1.200 43.243 42.059 -0.027 0.000 1.270 32 L HN -0.248 nan 8.230 nan 0.000 0.500 33 V N 0.445 120.242 119.914 -0.195 0.000 2.588 33 V HA 0.719 4.890 4.120 0.085 0.000 0.304 33 V C -0.423 175.493 176.094 -0.297 0.000 1.042 33 V CA -0.246 61.808 62.300 -0.410 0.000 0.877 33 V CB 1.382 32.919 31.823 -0.476 0.000 0.996 33 V HN 0.295 nan 8.190 nan 0.000 0.425 34 S N 2.891 118.403 115.700 -0.313 0.000 2.599 34 S HA 0.749 5.270 4.470 0.085 0.000 0.287 34 S C -0.939 173.539 174.600 -0.204 0.000 1.105 34 S CA -0.980 57.099 58.200 -0.202 0.000 0.899 34 S CB 2.347 65.482 63.200 -0.109 0.000 1.100 34 S HN 0.702 nan 8.310 nan 0.000 0.482 35 K N 1.663 121.965 120.400 -0.164 0.000 2.293 35 K HA 0.556 4.927 4.320 0.085 0.000 0.267 35 K C -1.404 175.166 176.600 -0.049 0.000 1.010 35 K CA -0.656 55.530 56.287 -0.168 0.000 0.875 35 K CB 0.494 32.807 32.500 -0.312 0.000 1.106 35 K HN 0.703 nan 8.250 nan 0.000 0.450 36 L N 3.516 124.765 121.223 0.042 0.000 2.325 36 L HA 0.388 4.779 4.340 0.085 0.000 0.278 36 L C -0.144 176.839 176.870 0.188 0.000 1.023 36 L CA -0.854 54.061 54.840 0.125 0.000 0.811 36 L CB 1.767 43.927 42.059 0.167 0.000 1.249 36 L HN 0.612 nan 8.230 nan 0.000 0.431 37 Q N 3.277 123.188 119.800 0.186 0.000 2.340 37 Q HA 0.317 4.708 4.340 0.085 0.000 0.259 37 Q C 0.384 176.422 176.000 0.064 0.000 0.964 37 Q CA -0.370 55.514 55.803 0.133 0.000 0.900 37 Q CB 1.368 30.177 28.738 0.117 0.000 1.228 37 Q HN 0.800 nan 8.270 nan 0.000 0.449 38 I N 0.429 121.006 120.570 0.012 0.000 3.956 38 I HA 0.556 4.777 4.170 0.085 0.000 0.333 38 I C 0.521 176.660 176.117 0.037 0.000 1.302 38 I CA 0.038 61.354 61.300 0.027 0.000 1.122 38 I CB 0.626 38.587 38.000 -0.066 0.000 1.013 38 I HN 0.567 nan 8.210 nan 0.000 0.405 39 G N 1.021 109.820 108.800 -0.001 0.000 2.317 39 G HA2 0.379 4.390 3.960 0.085 0.000 0.293 39 G HA3 0.379 4.390 3.960 0.085 0.000 0.293 39 G C -1.710 173.167 174.900 -0.040 0.000 1.287 39 G CA -1.031 44.066 45.100 -0.005 0.000 0.850 39 G HN 0.060 nan 8.290 nan 0.000 0.515 40 R N 0.091 120.577 120.500 -0.024 0.000 2.740 40 R HA 0.737 5.128 4.340 0.085 0.000 0.282 40 R C 0.627 176.930 176.300 0.004 0.000 0.969 40 R CA -0.301 55.782 56.100 -0.029 0.000 0.918 40 R CB 1.411 31.692 30.300 -0.030 0.000 1.175 40 R HN 1.011 nan 8.270 nan 0.000 0.464 41 S N 0.714 116.430 115.700 0.027 0.000 2.606 41 S HA -0.026 4.495 4.470 0.085 0.000 0.257 41 S C 1.236 175.887 174.600 0.085 0.000 1.327 41 S CA -0.375 57.873 58.200 0.079 0.000 0.984 41 S CB 0.301 63.567 63.200 0.109 0.000 0.941 41 S HN 0.662 nan 8.310 nan 0.000 0.576 42 Y N 1.190 121.503 120.300 0.022 0.000 2.114 42 Y HA -0.169 4.434 4.550 0.088 0.000 0.282 42 Y C 2.185 178.094 175.900 0.014 0.000 1.165 42 Y CA 2.388 60.497 58.100 0.015 0.000 1.148 42 Y CB -0.348 38.122 38.460 0.017 0.000 0.972 42 Y HN 0.833 nan 8.280 nan 0.000 0.504 43 E N -1.090 119.163 120.200 0.089 0.000 2.489 43 E HA 0.156 4.557 4.350 0.085 0.000 0.193 43 E C 1.230 177.819 176.600 -0.018 0.000 1.057 43 E CA 0.479 56.890 56.400 0.018 0.000 0.866 43 E CB 0.024 29.782 29.700 0.097 0.000 0.916 43 E HN 0.641 nan 8.360 nan 0.000 0.500 44 G N 2.004 110.791 108.800 -0.022 0.000 2.144 44 G HA2 -0.263 3.748 3.960 0.085 0.000 0.218 44 G HA3 -0.263 3.748 3.960 0.085 0.000 0.218 44 G C 0.074 174.978 174.900 0.007 0.000 0.988 44 G CA -0.436 44.650 45.100 -0.024 0.000 0.659 44 G HN 0.117 nan 8.290 nan 0.000 0.522 45 R N 1.145 121.667 120.500 0.036 0.000 2.539 45 R HA 0.439 4.830 4.340 0.085 0.000 0.275 45 R C -2.194 174.105 176.300 -0.002 0.000 1.077 45 R CA -1.417 54.720 56.100 0.062 0.000 1.097 45 R CB 0.726 31.097 30.300 0.119 0.000 1.018 45 R HN 0.153 nan 8.270 nan 0.000 0.483 46 P HA 0.082 nan 4.420 nan 0.000 0.275 46 P C -0.513 176.510 177.300 -0.461 0.000 1.227 46 P CA 0.206 63.077 63.100 -0.383 0.000 0.781 46 P CB 0.638 31.896 31.700 -0.735 0.000 0.906 47 I N 3.504 123.840 120.570 -0.390 0.000 2.330 47 I HA 0.249 4.470 4.170 0.085 0.000 0.289 47 I C -0.223 175.733 176.117 -0.268 0.000 1.001 47 I CA -0.697 60.475 61.300 -0.213 0.000 1.193 47 I CB 0.374 38.351 38.000 -0.038 0.000 1.345 47 I HN 0.238 nan 8.210 nan 0.000 0.461 48 Y N 5.297 125.556 120.300 -0.068 0.000 2.377 48 Y HA 0.579 5.180 4.550 0.085 0.000 0.339 48 Y C -0.001 175.868 175.900 -0.052 0.000 1.011 48 Y CA -1.069 56.955 58.100 -0.126 0.000 1.093 48 Y CB 1.896 40.173 38.460 -0.305 0.000 1.201 48 Y HN 0.143 nan 8.280 nan 0.000 0.455 49 V N 5.010 125.008 119.914 0.140 0.000 2.540 49 V HA 0.382 4.553 4.120 0.085 0.000 0.302 49 V C -0.396 175.740 176.094 0.070 0.000 1.035 49 V CA -1.055 61.298 62.300 0.088 0.000 0.873 49 V CB 1.878 33.733 31.823 0.054 0.000 0.992 49 V HN 0.568 nan 8.190 nan 0.000 0.428 50 L N 4.704 125.960 121.223 0.054 0.000 2.290 50 L HA 0.480 4.871 4.340 0.085 0.000 0.284 50 L C 0.301 177.111 176.870 -0.100 0.000 1.078 50 L CA -0.155 54.633 54.840 -0.087 0.000 0.815 50 L CB 0.900 42.895 42.059 -0.107 0.000 1.162 50 L HN 0.578 nan 8.230 nan 0.000 0.435 51 K N 4.040 124.283 120.400 -0.262 0.000 2.234 51 K HA 0.406 4.777 4.320 0.085 0.000 0.277 51 K C -1.339 174.957 176.600 -0.506 0.000 1.038 51 K CA -0.469 55.580 56.287 -0.397 0.000 0.888 51 K CB 0.645 32.987 32.500 -0.263 0.000 1.091 51 K HN 0.231 nan 8.250 nan 0.000 0.467 52 F N 2.317 122.098 119.950 -0.282 0.000 2.404 52 F HA 0.348 4.926 4.527 0.084 0.000 0.354 52 F C 0.392 176.022 175.800 -0.284 0.000 1.122 52 F CA -0.355 57.523 58.000 -0.205 0.000 1.080 52 F CB 1.961 40.897 39.000 -0.107 0.000 1.131 52 F HN 0.385 nan 8.300 nan 0.000 0.471 53 S N 0.690 116.311 115.700 -0.132 0.000 2.535 53 S HA 0.383 4.904 4.470 0.085 0.000 0.272 53 S C 0.258 174.739 174.600 -0.199 0.000 1.149 53 S CA -0.288 57.812 58.200 -0.166 0.000 0.888 53 S CB 1.268 64.388 63.200 -0.133 0.000 1.110 53 S HN 0.728 nan 8.310 nan 0.000 0.463 54 T N 0.615 115.035 114.554 -0.224 0.000 3.069 54 T HA 0.618 5.019 4.350 0.085 0.000 0.252 54 T C 1.089 175.727 174.700 -0.104 0.000 1.053 54 T CA 0.721 62.693 62.100 -0.215 0.000 0.964 54 T CB -0.064 68.636 68.868 -0.280 0.000 1.005 54 T HN 1.576 nan 8.240 nan 0.000 0.532 55 G N -0.184 108.569 108.800 -0.080 0.000 2.247 55 G HA2 0.457 4.468 3.960 0.085 0.000 0.229 55 G HA3 0.457 4.468 3.960 0.085 0.000 0.229 55 G C 0.150 175.033 174.900 -0.027 0.000 1.345 55 G CA -0.119 44.956 45.100 -0.042 0.000 1.100 55 G HN 1.520 nan 8.290 nan 0.000 0.473 56 G N -1.258 107.532 108.800 -0.017 0.000 2.804 56 G HA2 0.357 4.368 3.960 0.085 0.000 0.230 56 G HA3 0.357 4.368 3.960 0.085 0.000 0.230 56 G C 0.160 175.057 174.900 -0.005 0.000 1.386 56 G CA 0.963 46.057 45.100 -0.010 0.000 0.875 56 G HN 2.237 nan 8.290 nan 0.000 0.557 57 S N -0.610 115.085 115.700 -0.008 0.000 2.614 57 S HA 0.536 5.057 4.470 0.085 0.000 0.288 57 S C 0.428 175.007 174.600 -0.035 0.000 1.137 57 S CA 0.902 59.093 58.200 -0.015 0.000 0.992 57 S CB 1.059 64.248 63.200 -0.019 0.000 1.026 57 S HN 2.304 nan 8.310 nan 0.000 0.486 58 N N 2.494 121.157 118.700 -0.060 0.000 2.727 58 N HA -0.183 4.608 4.740 0.085 0.000 0.249 58 N C -0.373 175.100 175.510 -0.062 0.000 1.048 58 N CA 0.786 53.742 53.050 -0.157 0.000 0.714 58 N CB -1.061 37.304 38.487 -0.204 0.000 0.959 58 N HN 0.710 nan 8.380 nan 0.000 0.544 59 R N 0.061 120.576 120.500 0.025 0.000 2.734 59 R HA 0.119 4.510 4.340 0.085 0.000 0.266 59 R C -2.004 174.353 176.300 0.095 0.000 1.044 59 R CA -0.918 55.211 56.100 0.048 0.000 1.128 59 R CB 0.124 30.449 30.300 0.042 0.000 1.010 59 R HN 0.202 nan 8.270 nan 0.000 0.461 60 P HA -0.051 nan 4.420 nan 0.000 0.265 60 P C -1.288 176.057 177.300 0.076 0.000 1.187 60 P CA 0.570 63.718 63.100 0.081 0.000 0.766 60 P CB 0.781 32.523 31.700 0.070 0.000 0.820 61 A N 3.596 126.428 122.820 0.019 0.000 2.454 61 A HA 0.719 5.090 4.320 0.085 0.000 0.302 61 A C -1.070 176.671 177.584 0.261 0.000 1.079 61 A CA -0.596 51.447 52.037 0.009 0.000 0.731 61 A CB 1.162 19.870 19.000 -0.487 0.000 1.299 61 A HN 0.344 nan 8.150 nan 0.000 0.413 62 I N 1.695 122.517 120.570 0.421 0.000 2.354 62 I HA 0.235 4.456 4.170 0.085 0.000 0.292 62 I C -0.491 176.090 176.117 0.774 0.000 0.989 62 I CA -0.354 61.267 61.300 0.535 0.000 1.188 62 I CB 1.235 39.422 38.000 0.311 0.000 1.342 62 I HN 0.820 nan 8.210 nan 0.000 0.457 63 W N 8.671 130.314 121.300 0.571 0.000 2.390 63 W HA 0.588 5.297 4.660 0.081 0.000 0.312 63 W C -1.619 174.972 176.519 0.121 0.000 1.123 63 W CA -0.571 56.938 57.345 0.274 0.000 1.202 63 W CB 1.428 30.727 29.460 -0.268 0.000 1.251 63 W HN 0.344 nan 8.180 nan 0.000 0.511 64 I N 5.936 126.139 120.570 -0.612 0.000 2.468 64 I HA 0.110 4.331 4.170 0.085 0.000 0.285 64 I C -0.910 174.801 176.117 -0.677 0.000 1.039 64 I CA -0.597 60.471 61.300 -0.388 0.000 1.074 64 I CB 1.956 39.980 38.000 0.039 0.000 1.228 64 I HN 0.343 nan 8.210 nan 0.000 0.436 65 D N 6.708 126.866 120.400 -0.404 0.000 2.342 65 D HA 0.797 5.488 4.640 0.085 0.000 0.243 65 D C -1.014 175.289 176.300 0.006 0.000 1.019 65 D CA -0.479 53.428 54.000 -0.155 0.000 0.864 65 D CB 2.023 42.932 40.800 0.181 0.000 1.315 65 D HN 0.228 nan 8.370 nan 0.000 0.468 66 L N 0.393 121.615 121.223 -0.001 0.000 2.376 66 L HA 0.728 5.119 4.340 0.085 0.000 0.258 66 L C 1.085 177.941 176.870 -0.024 0.000 1.013 66 L CA -0.655 54.179 54.840 -0.010 0.000 0.822 66 L CB 2.165 44.199 42.059 -0.042 0.000 1.388 66 L HN 0.817 nan 8.230 nan 0.000 0.413 67 G N 0.709 109.486 108.800 -0.038 0.000 2.160 67 G HA2 -0.302 3.709 3.960 0.085 0.000 0.251 67 G HA3 -0.302 3.709 3.960 0.085 0.000 0.251 67 G C 0.832 175.744 174.900 0.020 0.000 1.008 67 G CA 0.750 45.841 45.100 -0.016 0.000 0.724 67 G HN 0.721 nan 8.290 nan 0.000 0.514 68 I N -0.498 120.038 120.570 -0.056 0.000 2.361 68 I HA -0.015 4.206 4.170 0.085 0.000 0.251 68 I C 1.149 177.275 176.117 0.014 0.000 1.133 68 I CA 0.991 62.279 61.300 -0.021 0.000 1.413 68 I CB 0.086 38.059 38.000 -0.045 0.000 1.073 68 I HN 0.455 nan 8.210 nan 0.000 0.424 69 H N -0.434 118.657 119.070 0.034 0.000 2.597 69 H HA 0.157 4.787 4.556 0.123 0.000 0.303 69 H C 1.431 176.843 175.328 0.140 0.000 1.057 69 H CA -0.117 55.983 56.048 0.087 0.000 1.261 69 H CB 1.138 30.956 29.762 0.094 0.000 1.397 69 H HN 0.163 nan 8.280 nan 0.000 0.461 70 S N 3.579 119.485 115.700 0.344 0.000 2.382 70 S HA -0.251 4.270 4.470 0.085 0.000 0.228 70 S C 1.932 176.840 174.600 0.513 0.000 1.027 70 S CA 1.034 59.507 58.200 0.456 0.000 0.991 70 S CB -0.132 63.402 63.200 0.557 0.000 0.823 70 S HN 0.729 nan 8.310 nan 0.000 0.469 71 R N 1.877 122.529 120.500 0.253 0.000 2.285 71 R HA 0.098 4.489 4.340 0.085 0.000 0.213 71 R C 0.300 176.665 176.300 0.108 0.000 1.068 71 R CA 0.938 57.054 56.100 0.027 0.000 1.004 71 R CB -0.654 29.452 30.300 -0.323 0.000 0.873 71 R HN 0.436 nan 8.270 nan 0.000 0.467 72 E N 0.946 121.324 120.200 0.298 0.000 2.346 72 E HA -0.037 4.364 4.350 0.085 0.000 0.317 72 E C -0.276 176.600 176.600 0.460 0.000 1.404 72 E CA -0.502 56.141 56.400 0.405 0.000 1.534 72 E CB -0.022 29.911 29.700 0.389 0.000 1.309 72 E HN 0.361 nan 8.360 nan 0.000 0.499 73 W N 0.523 121.919 121.300 0.161 0.000 2.350 73 W HA -0.161 4.556 4.660 0.095 0.000 0.289 73 W C 1.818 178.499 176.519 0.270 0.000 1.215 73 W CA 0.153 57.577 57.345 0.130 0.000 1.236 73 W CB -0.425 28.878 29.460 -0.262 0.000 1.130 73 W HN 0.423 nan 8.180 nan 0.000 0.541 74 I N 1.087 121.962 120.570 0.509 0.000 2.423 74 I HA -0.287 3.934 4.170 0.085 0.000 0.254 74 I C 2.535 178.798 176.117 0.243 0.000 1.151 74 I CA 2.385 63.945 61.300 0.433 0.000 1.421 74 I CB -0.893 37.306 38.000 0.332 0.000 1.079 74 I HN 0.033 nan 8.210 nan 0.000 0.431 75 T N -2.124 112.559 114.554 0.214 0.000 2.770 75 T HA -0.181 4.220 4.350 0.085 0.000 0.263 75 T C 1.818 176.514 174.700 -0.007 0.000 1.039 75 T CA 1.308 63.457 62.100 0.082 0.000 1.142 75 T CB -0.561 68.365 68.868 0.097 0.000 0.868 75 T HN 0.362 nan 8.240 nan 0.000 0.435 76 Q N 1.672 121.473 119.800 0.001 0.000 2.124 76 Q HA 0.236 4.627 4.340 0.085 0.000 0.202 76 Q C 2.680 178.655 176.000 -0.042 0.000 0.977 76 Q CA 1.693 57.430 55.803 -0.110 0.000 0.850 76 Q CB -0.828 27.700 28.738 -0.351 0.000 0.901 76 Q HN 0.743 nan 8.270 nan 0.000 0.429 77 A N -0.058 122.813 122.820 0.084 0.000 1.902 77 A HA -0.185 4.186 4.320 0.085 0.000 0.217 77 A C 2.239 179.818 177.584 -0.009 0.000 1.181 77 A CA 1.872 53.968 52.037 0.099 0.000 0.623 77 A CB -0.916 18.184 19.000 0.167 0.000 0.818 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 T N -0.300 114.186 114.554 -0.112 0.000 2.821 78 T HA -0.020 4.381 4.350 0.085 0.000 0.267 78 T C 1.943 176.318 174.700 -0.542 0.000 1.046 78 T CA 1.346 63.237 62.100 -0.348 0.000 1.139 78 T CB -0.528 68.069 68.868 -0.452 0.000 0.871 78 T HN 0.590 nan 8.240 nan 0.000 0.454 79 G N 1.060 109.631 108.800 -0.382 0.000 2.418 79 G HA2 -0.177 3.833 3.960 0.085 0.000 0.217 79 G HA3 -0.177 3.833 3.960 0.085 0.000 0.217 79 G C 1.695 176.495 174.900 -0.168 0.000 1.158 79 G CA 0.862 45.795 45.100 -0.278 0.000 0.771 79 G HN 0.428 nan 8.290 nan 0.000 0.545 80 V N -0.526 119.277 119.914 -0.184 0.000 2.287 80 V HA -0.177 3.994 4.120 0.085 0.000 0.248 80 V C 2.257 178.239 176.094 -0.186 0.000 1.053 80 V CA 1.940 64.012 62.300 -0.381 0.000 1.027 80 V CB -0.606 30.874 31.823 -0.572 0.000 0.646 80 V HN 0.625 nan 8.190 nan 0.000 0.447 81 W N -0.116 121.065 121.300 -0.198 0.000 2.358 81 W HA -0.194 4.518 4.660 0.087 0.000 0.303 81 W C 2.280 178.628 176.519 -0.285 0.000 1.208 81 W CA 1.511 58.742 57.345 -0.190 0.000 1.274 81 W CB -0.298 29.077 29.460 -0.142 0.000 1.138 81 W HN 0.202 nan 8.180 nan 0.000 0.515 82 F N 0.700 120.519 119.950 -0.218 0.000 2.091 82 F HA -0.236 4.343 4.527 0.087 0.000 0.299 82 F C 2.540 177.470 175.800 -1.451 0.000 1.103 82 F CA 1.541 59.029 58.000 -0.854 0.000 1.228 82 F CB -1.778 36.798 39.000 -0.707 0.000 0.984 82 F HN 0.007 nan 8.300 nan 0.000 0.477 83 A N -0.315 122.144 122.820 -0.601 0.000 1.883 83 A HA -0.267 4.104 4.320 0.085 0.000 0.217 83 A C 2.243 179.675 177.584 -0.253 0.000 1.186 83 A CA 2.199 54.033 52.037 -0.339 0.000 0.624 83 A CB -0.702 18.485 19.000 0.311 0.000 0.822 83 A HN 0.248 nan 8.150 nan 0.000 0.444 84 K N 0.210 120.493 120.400 -0.195 0.000 2.057 84 K HA -0.144 4.227 4.320 0.085 0.000 0.206 84 K C 1.972 178.241 176.600 -0.551 0.000 1.050 84 K CA 2.013 58.145 56.287 -0.259 0.000 0.935 84 K CB -0.265 32.043 32.500 -0.319 0.000 0.715 84 K HN 0.282 nan 8.250 nan 0.000 0.439 85 K N -0.162 119.686 120.400 -0.920 0.000 2.063 85 K HA -0.100 4.271 4.320 0.085 0.000 0.208 85 K C 1.802 177.963 176.600 -0.732 0.000 1.048 85 K CA 1.571 57.242 56.287 -1.026 0.000 0.928 85 K CB -0.515 31.083 32.500 -1.505 0.000 0.713 85 K HN 0.102 nan 8.250 nan 0.000 0.442 86 F N 1.026 120.461 119.950 -0.858 0.000 2.126 86 F HA -0.186 4.392 4.527 0.084 0.000 0.299 86 F C 2.519 178.183 175.800 -0.226 0.000 1.096 86 F CA 1.771 59.342 58.000 -0.715 0.000 1.255 86 F CB -1.790 36.730 39.000 -0.801 0.000 0.997 86 F HN 0.308 nan 8.300 nan 0.000 0.479 87 T N -2.483 112.033 114.554 -0.063 0.000 2.951 87 T HA -0.114 4.287 4.350 0.085 0.000 0.268 87 T C 1.628 176.232 174.700 -0.160 0.000 1.073 87 T CA 1.340 63.324 62.100 -0.194 0.000 1.134 87 T CB -0.390 68.116 68.868 -0.605 0.000 0.884 87 T HN 0.360 nan 8.240 nan 0.000 0.479 88 E N 0.905 121.002 120.200 -0.171 0.000 2.112 88 E HA -0.050 4.350 4.350 0.085 0.000 0.190 88 E C 1.645 178.217 176.600 -0.048 0.000 0.979 88 E CA 1.101 57.428 56.400 -0.121 0.000 0.814 88 E CB 0.005 29.577 29.700 -0.213 0.000 0.762 88 E HN 0.459 nan 8.360 nan 0.000 0.460 89 D N -0.533 119.842 120.400 -0.041 0.000 2.305 89 D HA -0.053 4.638 4.640 0.085 0.000 0.206 89 D C -0.150 176.312 176.300 0.270 0.000 0.974 89 D CA 0.199 54.240 54.000 0.069 0.000 0.871 89 D CB 0.016 40.804 40.800 -0.021 0.000 0.947 89 D HN 0.066 nan 8.370 nan 0.000 0.516 90 Y N 0.873 121.333 120.300 0.268 0.000 2.569 90 Y HA 0.320 4.921 4.550 0.085 0.000 0.332 90 Y C 1.483 177.436 175.900 0.087 0.000 1.120 90 Y CA 0.828 59.050 58.100 0.202 0.000 1.416 90 Y CB 0.301 38.839 38.460 0.129 0.000 1.210 90 Y HN 0.182 nan 8.280 nan 0.000 0.528 91 G N 4.327 112.685 108.800 -0.737 0.000 2.175 91 G HA2 -0.241 3.770 3.960 0.085 0.000 0.244 91 G HA3 -0.241 3.770 3.960 0.085 0.000 0.244 91 G C 0.678 175.456 174.900 -0.205 0.000 0.982 91 G CA 0.538 45.327 45.100 -0.519 0.000 0.641 91 G HN 0.546 nan 8.290 nan 0.000 0.527 92 Q N -0.386 119.349 119.800 -0.108 0.000 2.620 92 Q HA 0.189 4.580 4.340 0.085 0.000 0.232 92 Q C 0.411 176.407 176.000 -0.007 0.000 0.836 92 Q CA 0.729 56.509 55.803 -0.039 0.000 0.938 92 Q CB 0.049 28.781 28.738 -0.011 0.000 1.242 92 Q HN 0.510 nan 8.270 nan 0.000 0.624 93 D N 2.508 122.935 120.400 0.046 0.000 2.317 93 D HA 0.129 4.820 4.640 0.085 0.000 0.252 93 D C -1.792 174.545 176.300 0.061 0.000 1.174 93 D CA -1.816 52.231 54.000 0.078 0.000 0.866 93 D CB 1.777 42.672 40.800 0.159 0.000 1.127 93 D HN -0.172 nan 8.370 nan 0.000 0.467 94 P HA -0.178 nan 4.420 nan 0.000 0.215 94 P C 1.306 178.613 177.300 0.011 0.000 1.157 94 P CA 0.855 63.953 63.100 -0.004 0.000 0.874 94 P CB 0.149 31.841 31.700 -0.013 0.000 0.790 95 S N -1.813 113.908 115.700 0.036 0.000 2.356 95 S HA -0.173 4.348 4.470 0.085 0.000 0.223 95 S C 1.826 176.476 174.600 0.082 0.000 1.032 95 S CA 0.923 59.142 58.200 0.030 0.000 1.005 95 S CB -1.102 62.104 63.200 0.010 0.000 0.867 95 S HN -0.017 nan 8.310 nan 0.000 0.449 96 F N 2.306 122.270 119.950 0.024 0.000 2.186 96 F HA -0.015 4.563 4.527 0.085 0.000 0.299 96 F C 2.367 178.222 175.800 0.091 0.000 1.090 96 F CA 1.875 59.920 58.000 0.076 0.000 1.307 96 F CB -0.991 38.120 39.000 0.185 0.000 1.019 96 F HN 0.197 nan 8.300 nan 0.000 0.489 97 T N 0.428 114.993 114.554 0.018 0.000 2.708 97 T HA -0.191 4.210 4.350 0.085 0.000 0.266 97 T C 2.263 176.935 174.700 -0.045 0.000 1.037 97 T CA 1.472 63.537 62.100 -0.059 0.000 1.146 97 T CB -0.846 67.912 68.868 -0.183 0.000 0.865 97 T HN 0.343 nan 8.240 nan 0.000 0.435 98 A N 0.979 123.763 122.820 -0.060 0.000 1.933 98 A HA -0.044 4.327 4.320 0.085 0.000 0.218 98 A C 2.279 179.803 177.584 -0.099 0.000 1.175 98 A CA 1.266 53.267 52.037 -0.060 0.000 0.628 98 A CB -0.796 18.173 19.000 -0.051 0.000 0.814 98 A HN 0.525 nan 8.150 nan 0.000 0.444 99 I N -0.583 119.890 120.570 -0.162 0.000 2.142 99 I HA -0.249 3.972 4.170 0.085 0.000 0.240 99 I C 2.313 178.267 176.117 -0.272 0.000 1.078 99 I CA 1.254 62.429 61.300 -0.209 0.000 1.343 99 I CB -0.256 37.612 38.000 -0.221 0.000 1.046 99 I HN 0.262 nan 8.210 nan 0.000 0.405 100 L N 0.109 121.070 121.223 -0.437 0.000 2.376 100 L HA -0.153 4.238 4.340 0.085 0.000 0.219 100 L C 1.677 178.414 176.870 -0.221 0.000 1.133 100 L CA 0.738 55.331 54.840 -0.412 0.000 0.816 100 L CB -0.479 41.191 42.059 -0.649 0.000 0.933 100 L HN 0.278 nan 8.230 nan 0.000 0.449 101 D N -0.928 119.427 120.400 -0.075 0.000 2.269 101 D HA -0.095 4.596 4.640 0.085 0.000 0.208 101 D C 2.040 178.313 176.300 -0.044 0.000 0.963 101 D CA 0.949 54.941 54.000 -0.013 0.000 0.864 101 D CB 0.432 41.255 40.800 0.038 0.000 0.936 101 D HN 0.119 nan 8.370 nan 0.000 0.505 102 S N -1.184 114.478 115.700 -0.064 0.000 2.524 102 S HA 0.266 4.787 4.470 0.085 0.000 0.222 102 S C 0.721 175.298 174.600 -0.038 0.000 1.040 102 S CA -0.096 58.078 58.200 -0.043 0.000 0.915 102 S CB 1.264 64.442 63.200 -0.036 0.000 0.831 102 S HN 0.079 nan 8.310 nan 0.000 0.492 103 M N 1.182 120.744 119.600 -0.065 0.000 2.593 103 M HA 0.454 4.985 4.480 0.085 0.000 0.290 103 M C -1.836 174.427 176.300 -0.063 0.000 1.244 103 M CA -0.803 54.476 55.300 -0.035 0.000 0.857 103 M CB 1.907 34.495 32.600 -0.020 0.000 1.738 103 M HN -0.154 nan 8.290 nan 0.000 0.461 104 D N 1.645 122.046 120.400 0.000 0.000 2.229 104 D HA 0.649 5.340 4.640 0.085 0.000 0.249 104 D C -0.860 175.443 176.300 0.005 0.000 1.027 104 D CA -0.090 53.883 54.000 -0.044 0.000 0.923 104 D CB 1.642 42.442 40.800 -0.001 0.000 1.174 104 D HN 0.387 nan 8.370 nan 0.000 0.443 105 I N 1.239 121.763 120.570 -0.076 0.000 2.406 105 I HA 0.309 4.530 4.170 0.085 0.000 0.290 105 I C -0.766 175.388 176.117 0.063 0.000 0.999 105 I CA -0.766 60.578 61.300 0.073 0.000 1.124 105 I CB 1.122 39.069 38.000 -0.088 0.000 1.289 105 I HN 0.062 nan 8.210 nan 0.000 0.441 106 F N 6.795 126.968 119.950 0.372 0.000 2.402 106 F HA 0.476 5.054 4.527 0.084 0.000 0.355 106 F C -0.367 175.447 175.800 0.024 0.000 1.123 106 F CA -0.663 57.540 58.000 0.337 0.000 1.021 106 F CB 1.523 40.915 39.000 0.653 0.000 1.160 106 F HN 0.219 nan 8.300 nan 0.000 0.451 107 L N 4.048 125.393 121.223 0.203 0.000 2.319 107 L HA 0.446 4.837 4.340 0.085 0.000 0.281 107 L C -0.501 176.345 176.870 -0.039 0.000 1.005 107 L CA -0.262 54.627 54.840 0.082 0.000 0.828 107 L CB 1.371 43.654 42.059 0.374 0.000 1.227 107 L HN 0.609 nan 8.230 nan 0.000 0.415 108 E N 4.774 124.828 120.200 -0.245 0.000 2.063 108 E HA 0.244 4.645 4.350 0.085 0.000 0.265 108 E C 0.512 177.097 176.600 -0.025 0.000 0.919 108 E CA -0.173 56.163 56.400 -0.106 0.000 0.756 108 E CB 0.764 30.396 29.700 -0.112 0.000 1.120 108 E HN 0.803 nan 8.360 nan 0.000 0.414 109 I N 3.064 123.657 120.570 0.038 0.000 2.353 109 I HA -0.085 4.136 4.170 0.085 0.000 0.248 109 I C 0.380 176.478 176.117 -0.031 0.000 1.119 109 I CA 0.582 61.889 61.300 0.011 0.000 1.417 109 I CB 0.433 38.459 38.000 0.043 0.000 1.078 109 I HN 0.294 nan 8.210 nan 0.000 0.421 110 V N 0.943 120.878 119.914 0.036 0.000 2.320 110 V HA 0.132 4.303 4.120 0.085 0.000 0.268 110 V C 0.818 176.968 176.094 0.092 0.000 1.021 110 V CA -0.175 62.117 62.300 -0.014 0.000 0.813 110 V CB 0.607 32.420 31.823 -0.017 0.000 1.054 110 V HN 0.156 nan 8.190 nan 0.000 0.444 111 T N 1.469 116.075 114.554 0.086 0.000 2.995 111 T HA -0.053 4.348 4.350 0.085 0.000 0.269 111 T C 1.072 175.869 174.700 0.163 0.000 1.091 111 T CA 1.326 63.518 62.100 0.153 0.000 1.128 111 T CB -0.166 68.811 68.868 0.181 0.000 0.891 111 T HN 0.529 nan 8.240 nan 0.000 0.492 112 N N 1.065 119.861 118.700 0.159 0.000 2.841 112 N HA 0.218 5.009 4.740 0.085 0.000 0.257 112 N C -2.251 173.403 175.510 0.239 0.000 1.396 112 N CA -2.320 50.850 53.050 0.201 0.000 0.823 112 N CB 1.396 40.020 38.487 0.228 0.000 1.162 112 N HN -0.038 nan 8.380 nan 0.000 0.503 113 P HA -0.023 nan 4.420 nan 0.000 0.219 113 P C 0.382 177.833 177.300 0.252 0.000 1.150 113 P CA 0.964 64.210 63.100 0.242 0.000 0.814 113 P CB 0.647 32.479 31.700 0.220 0.000 0.787 114 D N 0.142 120.672 120.400 0.217 0.000 2.097 114 D HA -0.091 4.600 4.640 0.085 0.000 0.197 114 D C 2.378 178.813 176.300 0.224 0.000 0.984 114 D CA 1.722 55.833 54.000 0.184 0.000 0.826 114 D CB -1.202 39.686 40.800 0.148 0.000 0.973 114 D HN 0.161 nan 8.370 nan 0.000 0.460 115 G N 0.106 109.090 108.800 0.307 0.000 2.440 115 G HA2 -0.286 3.725 3.960 0.085 0.000 0.218 115 G HA3 -0.286 3.725 3.960 0.085 0.000 0.218 115 G C 1.487 176.695 174.900 0.512 0.000 1.154 115 G CA 0.320 45.694 45.100 0.457 0.000 0.767 115 G HN 0.185 nan 8.290 nan 0.000 0.552 116 F N 2.469 122.596 119.950 0.296 0.000 2.102 116 F HA 0.045 4.620 4.527 0.079 0.000 0.298 116 F C 2.835 178.832 175.800 0.328 0.000 1.105 116 F CA 1.058 59.239 58.000 0.302 0.000 1.239 116 F CB -0.559 38.552 39.000 0.184 0.000 0.991 116 F HN 0.234 nan 8.300 nan 0.000 0.474 117 A N -0.378 122.584 122.820 0.237 0.000 1.908 117 A HA -0.267 4.104 4.320 0.085 0.000 0.218 117 A C 2.197 179.867 177.584 0.144 0.000 1.181 117 A CA 1.771 53.866 52.037 0.097 0.000 0.627 117 A CB -1.651 17.405 19.000 0.093 0.000 0.818 117 A HN 0.462 nan 8.150 nan 0.000 0.445 118 F N 1.681 121.644 119.950 0.021 0.000 2.234 118 F HA -0.150 4.424 4.527 0.078 0.000 0.299 118 F C 2.762 178.568 175.800 0.011 0.000 1.087 118 F CA 2.132 60.094 58.000 -0.063 0.000 1.340 118 F CB -0.405 38.431 39.000 -0.273 0.000 1.031 118 F HN 0.375 nan 8.300 nan 0.000 0.500 119 T N -3.365 111.318 114.554 0.216 0.000 2.962 119 T HA -0.191 4.210 4.350 0.085 0.000 0.270 119 T C 1.894 176.595 174.700 0.001 0.000 1.088 119 T CA 1.627 63.808 62.100 0.135 0.000 1.127 119 T CB -0.648 68.424 68.868 0.341 0.000 0.883 119 T HN 0.420 nan 8.240 nan 0.000 0.493 120 H N 1.072 120.148 119.070 0.011 0.000 2.431 120 H HA 0.148 4.758 4.556 0.089 0.000 0.295 120 H C 2.850 178.119 175.328 -0.099 0.000 1.038 120 H CA 1.574 57.606 56.048 -0.025 0.000 1.360 120 H CB 0.138 29.796 29.762 -0.174 0.000 1.433 120 H HN 0.634 nan 8.280 nan 0.000 0.536 121 S N -0.345 115.321 115.700 -0.058 0.000 2.458 121 S HA 0.016 4.537 4.470 0.085 0.000 0.223 121 S C 1.623 176.051 174.600 -0.286 0.000 1.019 121 S CA 0.424 58.537 58.200 -0.145 0.000 0.937 121 S CB 0.495 63.620 63.200 -0.126 0.000 0.788 121 S HN 0.228 nan 8.310 nan 0.000 0.511 122 Q N 0.024 119.516 119.800 -0.513 0.000 2.546 122 Q HA 0.343 4.734 4.340 0.085 0.000 0.226 122 Q C -0.586 175.115 176.000 -0.499 0.000 0.769 122 Q CA 0.277 55.682 55.803 -0.662 0.000 0.954 122 Q CB 0.230 28.169 28.738 -1.333 0.000 1.319 122 Q HN 0.515 nan 8.270 nan 0.000 0.534 123 N N 0.780 119.187 118.700 -0.488 0.000 2.594 123 N HA 0.141 4.932 4.740 0.085 0.000 0.280 123 N C 0.075 175.567 175.510 -0.029 0.000 1.156 123 N CA 0.067 53.033 53.050 -0.139 0.000 0.831 123 N CB 1.409 39.964 38.487 0.113 0.000 1.379 123 N HN -0.126 nan 8.380 nan 0.000 0.536 124 R N 2.998 123.425 120.500 -0.122 0.000 2.200 124 R HA 0.103 4.493 4.340 0.085 0.000 0.234 124 R C 0.624 176.796 176.300 -0.215 0.000 1.127 124 R CA 1.584 57.536 56.100 -0.246 0.000 0.989 124 R CB -0.191 29.896 30.300 -0.355 0.000 0.869 124 R HN 0.683 nan 8.270 nan 0.000 0.459 125 L N -0.343 120.832 121.223 -0.081 0.000 2.741 125 L HA 0.210 4.601 4.340 0.085 0.000 0.237 125 L C 0.219 177.069 176.870 -0.033 0.000 1.178 125 L CA -0.734 54.031 54.840 -0.125 0.000 0.973 125 L CB -0.100 41.893 42.059 -0.110 0.000 1.255 125 L HN 0.205 nan 8.230 nan 0.000 0.498 126 W N 2.336 123.625 121.300 -0.019 0.000 2.264 126 W HA -0.024 4.709 4.660 0.123 0.000 0.331 126 W C 1.030 177.560 176.519 0.019 0.000 1.364 126 W CA 0.482 57.870 57.345 0.071 0.000 1.253 126 W CB 0.761 30.392 29.460 0.286 0.000 1.215 126 W HN 0.243 nan 8.180 nan 0.000 0.561 127 R N 3.473 123.597 120.500 -0.628 0.000 2.194 127 R HA 0.080 4.471 4.340 0.085 0.000 0.194 127 R C 0.564 176.723 176.300 -0.236 0.000 0.985 127 R CA 0.298 56.162 56.100 -0.393 0.000 1.104 127 R CB 0.193 30.188 30.300 -0.507 0.000 1.092 127 R HN 0.323 nan 8.270 nan 0.000 0.555 128 K N 0.854 120.907 120.400 -0.579 0.000 2.155 128 K HA 0.109 4.479 4.320 0.085 0.000 0.237 128 K C 0.392 177.164 176.600 0.286 0.000 1.040 128 K CA 0.162 56.374 56.287 -0.124 0.000 0.912 128 K CB 0.764 33.121 32.500 -0.238 0.000 1.137 128 K HN 0.156 nan 8.250 nan 0.000 0.498 129 T N -0.944 113.761 114.554 0.252 0.000 2.681 129 T HA 0.116 4.517 4.350 0.085 0.000 0.333 129 T C 0.806 175.690 174.700 0.307 0.000 1.049 129 T CA -0.269 61.984 62.100 0.256 0.000 1.002 129 T CB 0.397 69.335 68.868 0.117 0.000 1.161 129 T HN 0.384 nan 8.240 nan 0.000 0.519 130 R N 0.439 121.000 120.500 0.101 0.000 2.629 130 R HA 0.245 4.636 4.340 0.085 0.000 0.386 130 R C 0.483 176.631 176.300 -0.253 0.000 1.071 130 R CA -0.209 55.853 56.100 -0.063 0.000 1.104 130 R CB -0.167 30.038 30.300 -0.158 0.000 1.370 130 R HN 0.845 nan 8.270 nan 0.000 0.574 131 S N -0.265 115.176 115.700 -0.432 0.000 2.562 131 S HA 0.203 4.724 4.470 0.085 0.000 0.281 131 S C 0.682 174.916 174.600 -0.610 0.000 1.333 131 S CA -0.574 56.961 58.200 -1.107 0.000 1.052 131 S CB 1.598 64.329 63.200 -0.781 0.000 0.884 131 S HN -0.061 nan 8.310 nan 0.000 0.506 132 V N 3.753 123.297 119.914 -0.617 0.000 2.455 132 V HA 0.215 4.386 4.120 0.085 0.000 0.273 132 V C 0.616 176.663 176.094 -0.077 0.000 1.045 132 V CA -0.307 61.900 62.300 -0.155 0.000 0.976 132 V CB 0.628 32.478 31.823 0.045 0.000 0.993 132 V HN 1.030 nan 8.190 nan 0.000 0.475 133 T N 4.488 119.022 114.554 -0.034 0.000 2.771 133 T HA 0.484 4.885 4.350 0.085 0.000 0.291 133 T C 0.619 175.326 174.700 0.013 0.000 0.954 133 T CA -0.051 62.054 62.100 0.008 0.000 1.045 133 T CB 1.104 69.964 68.868 -0.014 0.000 0.917 133 T HN 0.966 nan 8.240 nan 0.000 0.484 134 S N 2.015 117.737 115.700 0.038 0.000 2.549 134 S HA 0.360 4.881 4.470 0.085 0.000 0.286 134 S C 1.105 175.716 174.600 0.018 0.000 1.314 134 S CA -0.330 57.892 58.200 0.037 0.000 1.062 134 S CB -0.320 62.913 63.200 0.055 0.000 0.865 134 S HN 0.889 nan 8.310 nan 0.000 0.498 135 S N 0.053 115.761 115.700 0.012 0.000 3.641 135 S HA -0.107 4.414 4.470 0.085 0.000 0.346 135 S C 0.132 174.721 174.600 -0.018 0.000 1.074 135 S CA 0.899 59.100 58.200 0.001 0.000 1.026 135 S CB -1.982 61.222 63.200 0.007 0.000 0.908 135 S HN 1.485 nan 8.310 nan 0.000 0.479 136 S N -0.989 114.696 115.700 -0.025 0.000 2.546 136 S HA 0.680 5.201 4.470 0.085 0.000 0.274 136 S C 0.524 175.104 174.600 -0.034 0.000 1.121 136 S CA -0.965 57.206 58.200 -0.047 0.000 0.887 136 S CB 1.175 64.322 63.200 -0.089 0.000 1.094 136 S HN 0.258 nan 8.310 nan 0.000 0.474 137 L N 1.657 122.859 121.223 -0.034 0.000 2.554 137 L HA 0.243 4.634 4.340 0.085 0.000 0.226 137 L C 0.383 177.244 176.870 -0.015 0.000 1.137 137 L CA 0.170 54.999 54.840 -0.019 0.000 0.863 137 L CB -0.037 42.014 42.059 -0.014 0.000 0.985 137 L HN 0.481 nan 8.230 nan 0.000 0.451 138 c N -0.543 118.036 118.600 -0.034 0.000 2.358 138 c HA 0.631 5.252 4.570 0.085 0.000 0.354 138 c C 0.374 174.460 174.090 -0.007 0.000 1.183 138 c CA -0.746 55.574 56.329 -0.015 0.000 2.150 138 c CB 2.215 44.691 42.510 -0.055 0.000 2.361 138 c HN -0.074 nan 8.230 nan 0.000 0.535 139 V N 1.632 121.587 119.914 0.069 0.000 2.680 139 V HA 0.918 5.089 4.120 0.085 0.000 0.309 139 V C 0.301 176.519 176.094 0.207 0.000 1.052 139 V CA 0.591 62.933 62.300 0.070 0.000 0.908 139 V CB 1.263 33.071 31.823 -0.026 0.000 1.001 139 V HN 1.449 nan 8.190 nan 0.000 0.431 140 G N 2.907 111.785 108.800 0.130 0.000 2.675 140 G HA2 0.084 4.095 3.960 0.085 0.000 0.686 140 G HA3 0.084 4.095 3.960 0.085 0.000 0.686 140 G C -1.296 173.717 174.900 0.189 0.000 1.215 140 G CA -0.412 44.799 45.100 0.186 0.000 0.777 140 G HN 0.899 nan 8.290 nan 0.000 0.638 141 V N 1.774 121.756 119.914 0.114 0.000 2.769 141 V HA 0.543 4.714 4.120 0.085 0.000 0.312 141 V C 0.042 176.167 176.094 0.052 0.000 1.061 141 V CA -0.605 61.727 62.300 0.054 0.000 0.931 141 V CB 1.944 33.708 31.823 -0.098 0.000 1.010 141 V HN 0.927 nan 8.190 nan 0.000 0.433 142 D N 3.002 123.431 120.400 0.048 0.000 2.348 142 D HA 0.208 4.899 4.640 0.085 0.000 0.259 142 D C 1.014 177.431 176.300 0.194 0.000 1.296 142 D CA 0.399 54.480 54.000 0.135 0.000 0.931 142 D CB 1.616 42.488 40.800 0.120 0.000 1.067 142 D HN 0.661 nan 8.370 nan 0.000 0.503 143 A N 4.456 127.414 122.820 0.231 0.000 2.070 143 A HA -0.208 4.163 4.320 0.085 0.000 0.220 143 A C 1.781 179.607 177.584 0.403 0.000 1.159 143 A CA 0.837 53.004 52.037 0.216 0.000 0.656 143 A CB -0.196 18.920 19.000 0.193 0.000 0.800 143 A HN 0.533 nan 8.150 nan 0.000 0.453 144 N N -0.566 118.384 118.700 0.415 0.000 2.322 144 N HA 0.057 4.848 4.740 0.085 0.000 0.216 144 N C 0.778 176.534 175.510 0.411 0.000 1.144 144 N CA 0.105 53.427 53.050 0.453 0.000 0.830 144 N CB 0.061 38.743 38.487 0.326 0.000 1.034 144 N HN 0.194 nan 8.380 nan 0.000 0.484 145 R N -0.848 119.870 120.500 0.365 0.000 2.535 145 R HA 0.230 4.621 4.340 0.085 0.000 0.323 145 R C 0.451 176.938 176.300 0.311 0.000 0.979 145 R CA -0.077 56.189 56.100 0.276 0.000 1.120 145 R CB -0.378 30.019 30.300 0.161 0.000 1.306 145 R HN 0.276 nan 8.270 nan 0.000 0.540 146 N N -0.294 118.616 118.700 0.350 0.000 2.236 146 N HA 0.019 4.810 4.740 0.085 0.000 0.196 146 N C -0.623 174.914 175.510 0.046 0.000 1.114 146 N CA -0.113 53.055 53.050 0.197 0.000 0.859 146 N CB 0.478 38.921 38.487 -0.073 0.000 0.982 146 N HN -0.022 nan 8.380 nan 0.000 0.493 147 W N 0.942 122.296 121.300 0.090 0.000 2.283 147 W HA 0.244 4.952 4.660 0.079 0.000 0.341 147 W C 0.529 177.073 176.519 0.042 0.000 1.206 147 W CA -0.582 56.733 57.345 -0.051 0.000 1.294 147 W CB 0.330 29.773 29.460 -0.028 0.000 1.154 147 W HN -0.092 nan 8.180 nan 0.000 0.613 148 D N 1.744 122.251 120.400 0.178 0.000 2.688 148 D HA 0.387 5.078 4.640 0.085 0.000 0.228 148 D C -0.938 175.535 176.300 0.289 0.000 1.116 148 D CA 0.183 54.295 54.000 0.187 0.000 1.023 148 D CB -0.548 40.329 40.800 0.127 0.000 1.100 148 D HN 0.359 nan 8.370 nan 0.000 0.487 149 A N 0.704 123.636 122.820 0.188 0.000 2.611 149 A HA 0.569 4.940 4.320 0.085 0.000 0.282 149 A C 0.900 178.221 177.584 -0.438 0.000 1.114 149 A CA -0.283 51.720 52.037 -0.058 0.000 0.800 149 A CB 0.702 19.816 19.000 0.190 0.000 1.325 149 A HN 0.374 nan 8.150 nan 0.000 0.411 150 G N 1.164 109.516 108.800 -0.747 0.000 2.283 150 G HA2 -0.233 3.778 3.960 0.085 0.000 0.280 150 G HA3 -0.233 3.778 3.960 0.085 0.000 0.280 150 G C 0.141 174.924 174.900 -0.195 0.000 1.029 150 G CA 0.573 45.295 45.100 -0.629 0.000 0.840 150 G HN 1.756 nan 8.290 nan 0.000 0.505 151 F N 0.655 120.486 119.950 -0.199 0.000 2.608 151 F HA 0.374 4.954 4.527 0.088 0.000 0.380 151 F C 1.551 177.227 175.800 -0.207 0.000 1.083 151 F CA 1.480 59.386 58.000 -0.157 0.000 1.266 151 F CB 0.476 39.393 39.000 -0.138 0.000 1.076 151 F HN 1.049 nan 8.300 nan 0.000 0.574 152 G N 3.881 112.005 108.800 -1.126 0.000 2.179 152 G HA2 -0.289 3.722 3.960 0.085 0.000 0.260 152 G HA3 -0.289 3.722 3.960 0.085 0.000 0.260 152 G C 0.509 175.226 174.900 -0.305 0.000 0.977 152 G CA 0.261 44.798 45.100 -0.939 0.000 0.641 152 G HN 0.691 nan 8.290 nan 0.000 0.533 153 K N 0.565 120.850 120.400 -0.191 0.000 2.155 153 K HA 0.666 5.037 4.320 0.085 0.000 0.237 153 K C 1.092 177.681 176.600 -0.018 0.000 1.040 153 K CA -0.204 56.046 56.287 -0.061 0.000 0.912 153 K CB 0.501 32.991 32.500 -0.016 0.000 1.137 153 K HN 0.622 nan 8.250 nan 0.000 0.498 154 A N 0.090 122.917 122.820 0.011 0.000 2.565 154 A HA 0.317 4.688 4.320 0.085 0.000 0.237 154 A C 1.020 178.622 177.584 0.029 0.000 1.053 154 A CA 1.059 53.106 52.037 0.017 0.000 0.755 154 A CB -0.850 18.162 19.000 0.020 0.000 0.980 154 A HN 0.888 nan 8.150 nan 0.000 0.506 155 G N -0.260 108.547 108.800 0.011 0.000 2.148 155 G HA2 0.376 4.387 3.960 0.085 0.000 0.203 155 G HA3 0.376 4.387 3.960 0.085 0.000 0.203 155 G C 0.142 175.046 174.900 0.007 0.000 0.993 155 G CA 0.501 45.609 45.100 0.013 0.000 0.661 155 G HN 2.512 nan 8.290 nan 0.000 0.518 156 A N -1.360 121.461 122.820 0.002 0.000 2.581 156 A HA 0.967 5.337 4.320 0.085 0.000 0.290 156 A C -0.380 177.198 177.584 -0.011 0.000 1.119 156 A CA 0.485 52.528 52.037 0.010 0.000 0.670 156 A CB 1.171 20.206 19.000 0.059 0.000 1.280 156 A HN 1.734 nan 8.150 nan 0.000 0.425 157 S N -0.754 114.889 115.700 -0.095 0.000 2.513 157 S HA 0.561 5.082 4.470 0.085 0.000 0.299 157 S C 0.773 175.127 174.600 -0.410 0.000 1.087 157 S CA 0.292 58.403 58.200 -0.149 0.000 1.012 157 S CB 1.432 64.578 63.200 -0.090 0.000 1.044 157 S HN 1.783 nan 8.310 nan 0.000 0.485 158 S N 2.298 117.849 115.700 -0.247 0.000 2.575 158 S HA 0.223 4.744 4.470 0.085 0.000 0.215 158 S C 0.391 174.968 174.600 -0.038 0.000 0.966 158 S CA -0.315 57.781 58.200 -0.174 0.000 0.911 158 S CB -0.025 63.208 63.200 0.054 0.000 0.780 158 S HN 0.427 nan 8.310 nan 0.000 0.514 159 S N 4.017 119.650 115.700 -0.111 0.000 2.439 159 S HA 0.337 4.858 4.470 0.085 0.000 0.282 159 S C -1.714 172.572 174.600 -0.524 0.000 1.170 159 S CA -1.215 56.850 58.200 -0.225 0.000 1.054 159 S CB 1.262 64.372 63.200 -0.149 0.000 0.956 159 S HN 0.203 nan 8.310 nan 0.000 0.490 160 P HA -0.044 nan 4.420 nan 0.000 0.219 160 P C 0.680 177.638 177.300 -0.570 0.000 1.146 160 P CA 0.936 63.290 63.100 -1.242 0.000 0.808 160 P CB 0.045 31.303 31.700 -0.737 0.000 0.779 161 c N -1.784 116.623 118.600 -0.322 0.000 2.576 161 c HA 0.176 4.797 4.570 0.085 0.000 0.267 161 c C 1.508 175.511 174.090 -0.144 0.000 1.364 161 c CA -0.119 56.106 56.329 -0.173 0.000 1.723 161 c CB -1.662 40.778 42.510 -0.117 0.000 1.778 161 c HN 0.214 nan 8.230 nan 0.000 0.572 162 S N 0.982 116.591 115.700 -0.153 0.000 2.564 162 S HA 0.064 4.585 4.470 0.085 0.000 0.278 162 S C 1.253 175.790 174.600 -0.105 0.000 1.333 162 S CA -0.136 57.999 58.200 -0.108 0.000 1.048 162 S CB 0.526 63.675 63.200 -0.085 0.000 0.900 162 S HN 0.412 nan 8.310 nan 0.000 0.505 163 E N 2.208 122.325 120.200 -0.140 0.000 2.265 163 E HA -0.091 4.310 4.350 0.085 0.000 0.196 163 E C 1.492 178.011 176.600 -0.135 0.000 0.996 163 E CA 1.432 57.718 56.400 -0.190 0.000 0.832 163 E CB -0.371 29.205 29.700 -0.206 0.000 0.756 163 E HN 0.833 nan 8.360 nan 0.000 0.491 164 T N -2.345 112.160 114.554 -0.081 0.000 3.248 164 T HA 0.051 4.452 4.350 0.085 0.000 0.271 164 T C 0.235 174.930 174.700 -0.009 0.000 1.005 164 T CA -0.718 61.357 62.100 -0.042 0.000 0.902 164 T CB -0.642 68.186 68.868 -0.066 0.000 1.102 164 T HN -0.060 nan 8.240 nan 0.000 0.548 165 Y N 4.528 124.737 120.300 -0.151 0.000 2.721 165 Y HA 0.101 4.698 4.550 0.077 0.000 0.329 165 Y C 1.269 177.093 175.900 -0.125 0.000 1.211 165 Y CA -0.667 57.308 58.100 -0.209 0.000 1.512 165 Y CB 0.364 38.723 38.460 -0.167 0.000 1.249 165 Y HN 0.511 nan 8.280 nan 0.000 0.549 166 H N 3.711 122.535 119.070 -0.409 0.000 2.548 166 H HA 0.420 5.028 4.556 0.086 0.000 0.265 166 H C 1.099 176.147 175.328 -0.467 0.000 0.969 166 H CA -0.366 55.447 56.048 -0.393 0.000 1.155 166 H CB -0.458 29.006 29.762 -0.496 0.000 1.394 166 H HN 0.907 nan 8.280 nan 0.000 0.570 167 G N 0.612 108.779 108.800 -1.056 0.000 2.796 167 G HA2 -0.255 3.756 3.960 0.085 0.000 0.571 167 G HA3 -0.255 3.756 3.960 0.085 0.000 0.571 167 G C 0.461 175.337 174.900 -0.040 0.000 1.370 167 G CA -0.104 44.591 45.100 -0.675 0.000 0.856 167 G HN 0.243 nan 8.290 nan 0.000 0.538 168 K N -0.473 119.904 120.400 -0.038 0.000 2.296 168 K HA 0.123 4.494 4.320 0.085 0.000 0.200 168 K C 0.729 177.485 176.600 0.258 0.000 1.048 168 K CA 2.117 58.511 56.287 0.179 0.000 0.966 168 K CB -0.007 32.624 32.500 0.219 0.000 0.754 168 K HN 0.810 nan 8.250 nan 0.000 0.466 169 Y N -3.382 116.902 120.300 -0.026 0.000 2.641 169 Y HA 0.555 5.158 4.550 0.088 0.000 0.333 169 Y C -1.038 174.311 175.900 -0.918 0.000 1.174 169 Y CA -1.983 55.850 58.100 -0.445 0.000 1.057 169 Y CB 0.448 38.744 38.460 -0.272 0.000 1.322 169 Y HN -0.118 nan 8.280 nan 0.000 0.457 170 A N 1.861 123.842 122.820 -1.398 0.000 2.540 170 A HA 0.294 4.665 4.320 0.085 0.000 0.239 170 A C 0.435 177.737 177.584 -0.470 0.000 1.061 170 A CA 0.572 51.973 52.037 -1.060 0.000 0.758 170 A CB -1.113 17.422 19.000 -0.775 0.000 0.991 170 A HN 1.114 nan 8.150 nan 0.000 0.502 171 N N 0.331 118.748 118.700 -0.472 0.000 2.782 171 N HA -0.266 4.525 4.740 0.085 0.000 0.251 171 N C 1.083 176.391 175.510 -0.337 0.000 1.101 171 N CA 0.752 53.550 53.050 -0.420 0.000 0.764 171 N CB -1.482 36.805 38.487 -0.335 0.000 1.122 171 N HN 0.969 nan 8.380 nan 0.000 0.561 172 S N -0.668 114.697 115.700 -0.558 0.000 2.399 172 S HA -0.136 4.385 4.470 0.085 0.000 0.231 172 S C 0.669 175.075 174.600 -0.324 0.000 1.022 172 S CA 0.838 58.608 58.200 -0.716 0.000 0.983 172 S CB 0.188 62.705 63.200 -1.139 0.000 0.803 172 S HN 0.216 nan 8.310 nan 0.000 0.480 173 E N 1.436 121.467 120.200 -0.283 0.000 2.229 173 E HA 0.240 4.641 4.350 0.085 0.000 0.283 173 E C 0.933 177.452 176.600 -0.134 0.000 1.030 173 E CA -0.199 56.103 56.400 -0.162 0.000 0.836 173 E CB 1.602 31.215 29.700 -0.145 0.000 1.068 173 E HN 0.096 nan 8.360 nan 0.000 0.401 174 V N 3.819 123.711 119.914 -0.036 0.000 2.469 174 V HA -0.306 3.864 4.120 0.085 0.000 0.251 174 V C 1.345 177.412 176.094 -0.044 0.000 1.064 174 V CA 2.102 64.386 62.300 -0.026 0.000 1.066 174 V CB -0.018 31.825 31.823 0.033 0.000 0.667 174 V HN 0.557 nan 8.190 nan 0.000 0.461 175 E N -0.377 119.811 120.200 -0.021 0.000 2.153 175 E HA -0.137 4.264 4.350 0.085 0.000 0.194 175 E C 2.014 178.572 176.600 -0.069 0.000 0.988 175 E CA 1.517 57.919 56.400 0.005 0.000 0.811 175 E CB -0.225 29.513 29.700 0.064 0.000 0.746 175 E HN 0.567 nan 8.360 nan 0.000 0.466 176 V N 0.402 120.172 119.914 -0.239 0.000 2.426 176 V HA -0.123 4.048 4.120 0.085 0.000 0.242 176 V C 2.095 177.834 176.094 -0.591 0.000 1.036 176 V CA 1.272 63.214 62.300 -0.596 0.000 1.044 176 V CB -0.290 30.974 31.823 -0.931 0.000 0.688 176 V HN 0.092 nan 8.190 nan 0.000 0.462 177 K N 1.061 121.219 120.400 -0.403 0.000 2.103 177 K HA -0.135 4.236 4.320 0.085 0.000 0.207 177 K C 2.235 178.729 176.600 -0.176 0.000 1.048 177 K CA 1.872 57.983 56.287 -0.294 0.000 0.930 177 K CB -0.655 31.737 32.500 -0.180 0.000 0.716 177 K HN 0.402 nan 8.250 nan 0.000 0.444 178 S N 0.274 115.908 115.700 -0.110 0.000 2.368 178 S HA -0.074 4.446 4.470 0.085 0.000 0.225 178 S C 1.861 176.467 174.600 0.009 0.000 1.030 178 S CA 1.467 59.657 58.200 -0.018 0.000 0.999 178 S CB -0.299 62.907 63.200 0.011 0.000 0.844 178 S HN 0.295 nan 8.310 nan 0.000 0.459 179 I N 0.842 121.383 120.570 -0.048 0.000 2.233 179 I HA -0.110 4.111 4.170 0.085 0.000 0.243 179 I C 2.187 178.247 176.117 -0.094 0.000 1.093 179 I CA 0.701 61.962 61.300 -0.065 0.000 1.380 179 I CB -0.522 37.511 38.000 0.055 0.000 1.067 179 I HN 0.122 nan 8.210 nan 0.000 0.413 180 V N 1.094 120.874 119.914 -0.223 0.000 2.282 180 V HA -0.337 3.834 4.120 0.085 0.000 0.249 180 V C 2.122 178.226 176.094 0.017 0.000 1.057 180 V CA 2.193 64.355 62.300 -0.231 0.000 1.032 180 V CB -0.683 30.847 31.823 -0.488 0.000 0.645 180 V HN 0.408 nan 8.190 nan 0.000 0.447 181 D N -0.803 119.601 120.400 0.008 0.000 2.117 181 D HA -0.173 4.518 4.640 0.085 0.000 0.197 181 D C 1.867 178.247 176.300 0.135 0.000 0.987 181 D CA 1.293 55.337 54.000 0.073 0.000 0.829 181 D CB -0.352 40.486 40.800 0.063 0.000 0.961 181 D HN 0.446 nan 8.370 nan 0.000 0.460 182 F N 1.216 121.174 119.950 0.013 0.000 2.102 182 F HA -0.204 4.374 4.527 0.085 0.000 0.298 182 F C 2.232 178.088 175.800 0.093 0.000 1.105 182 F CA 1.053 59.086 58.000 0.054 0.000 1.239 182 F CB -0.297 38.726 39.000 0.039 0.000 0.991 182 F HN -0.209 nan 8.300 nan 0.000 0.474 183 V N 0.541 120.487 119.914 0.054 0.000 2.358 183 V HA -0.263 3.907 4.120 0.085 0.000 0.246 183 V C 2.486 178.681 176.094 0.169 0.000 1.047 183 V CA 1.816 64.115 62.300 -0.003 0.000 1.035 183 V CB -0.605 31.152 31.823 -0.111 0.000 0.658 183 V HN 0.196 nan 8.190 nan 0.000 0.452 184 K N 0.070 120.574 120.400 0.172 0.000 2.097 184 K HA -0.170 4.201 4.320 0.085 0.000 0.205 184 K C 1.898 178.554 176.600 0.094 0.000 1.050 184 K CA 1.777 58.156 56.287 0.152 0.000 0.938 184 K CB -0.588 32.016 32.500 0.173 0.000 0.718 184 K HN 0.613 nan 8.250 nan 0.000 0.442 185 D N 0.177 120.609 120.400 0.054 0.000 2.144 185 D HA -0.189 4.501 4.640 0.085 0.000 0.200 185 D C 1.987 178.274 176.300 -0.021 0.000 0.978 185 D CA 1.009 55.013 54.000 0.007 0.000 0.833 185 D CB 0.086 40.880 40.800 -0.010 0.000 0.961 185 D HN 0.236 nan 8.370 nan 0.000 0.470 186 H N -0.167 118.808 119.070 -0.158 0.000 2.293 186 H HA -0.074 4.533 4.556 0.086 0.000 0.300 186 H C 1.766 177.052 175.328 -0.070 0.000 1.082 186 H CA 2.315 58.253 56.048 -0.184 0.000 1.308 186 H CB -0.290 29.320 29.762 -0.252 0.000 1.375 186 H HN 0.362 nan 8.280 nan 0.000 0.495 187 G N 0.625 109.574 108.800 0.249 0.000 2.184 187 G HA2 -0.313 3.697 3.960 0.085 0.000 0.264 187 G HA3 -0.313 3.697 3.960 0.085 0.000 0.264 187 G C 0.704 175.720 174.900 0.194 0.000 0.975 187 G CA 0.759 45.957 45.100 0.163 0.000 0.642 187 G HN 0.562 nan 8.290 nan 0.000 0.536 188 N N -0.508 118.412 118.700 0.366 0.000 2.433 188 N HA 0.353 5.144 4.740 0.085 0.000 0.270 188 N C -0.345 175.242 175.510 0.128 0.000 1.354 188 N CA -0.620 52.560 53.050 0.217 0.000 0.889 188 N CB 0.040 38.598 38.487 0.117 0.000 1.285 188 N HN 0.165 nan 8.380 nan 0.000 0.503 189 F N 0.983 121.028 119.950 0.159 0.000 2.467 189 F HA 0.255 4.834 4.527 0.087 0.000 0.362 189 F C 1.717 177.628 175.800 0.185 0.000 1.090 189 F CA -0.026 58.055 58.000 0.136 0.000 1.202 189 F CB 1.213 40.293 39.000 0.133 0.000 1.113 189 F HN -0.157 nan 8.300 nan 0.000 0.541 190 K N 2.283 122.915 120.400 0.386 0.000 2.370 190 K HA 0.400 4.771 4.320 0.085 0.000 0.194 190 K C 0.132 177.019 176.600 0.478 0.000 1.070 190 K CA 0.298 56.801 56.287 0.360 0.000 0.998 190 K CB 0.583 33.259 32.500 0.293 0.000 0.911 190 K HN 0.516 nan 8.250 nan 0.000 0.533 191 A N 0.829 123.966 122.820 0.529 0.000 2.475 191 A HA 0.712 5.083 4.320 0.085 0.000 0.301 191 A C -1.801 176.176 177.584 0.656 0.000 1.059 191 A CA -0.582 51.802 52.037 0.577 0.000 0.710 191 A CB 1.234 20.531 19.000 0.496 0.000 1.288 191 A HN 0.111 nan 8.150 nan 0.000 0.408 192 F N 2.285 122.511 119.950 0.460 0.000 2.659 192 F HA 0.617 5.192 4.527 0.081 0.000 0.342 192 F C -1.533 174.561 175.800 0.491 0.000 1.168 192 F CA -0.579 57.706 58.000 0.476 0.000 1.003 192 F CB 1.164 40.337 39.000 0.288 0.000 1.267 192 F HN 0.443 nan 8.300 nan 0.000 0.463 193 L N 5.021 126.479 121.223 0.392 0.000 2.325 193 L HA 0.536 4.927 4.340 0.085 0.000 0.281 193 L C -0.174 176.878 176.870 0.303 0.000 1.004 193 L CA -0.803 54.304 54.840 0.445 0.000 0.823 193 L CB 1.782 44.115 42.059 0.456 0.000 1.236 193 L HN 0.507 nan 8.230 nan 0.000 0.415 194 S N 4.194 120.145 115.700 0.418 0.000 2.454 194 S HA 0.685 5.206 4.470 0.085 0.000 0.306 194 S C -0.501 174.381 174.600 0.470 0.000 1.100 194 S CA -0.631 57.797 58.200 0.379 0.000 1.087 194 S CB 0.801 64.261 63.200 0.434 0.000 1.019 194 S HN 0.372 nan 8.310 nan 0.000 0.480 195 I N 5.765 126.547 120.570 0.352 0.000 2.362 195 I HA 0.450 4.671 4.170 0.085 0.000 0.289 195 I C 0.390 176.676 176.117 0.282 0.000 0.994 195 I CA -0.388 61.124 61.300 0.354 0.000 1.158 195 I CB 0.882 38.994 38.000 0.187 0.000 1.315 195 I HN 0.710 nan 8.210 nan 0.000 0.451 196 H N 3.105 122.339 119.070 0.273 0.000 2.864 196 H HA 0.670 5.271 4.556 0.075 0.000 0.354 196 H C -0.336 175.166 175.328 0.289 0.000 1.208 196 H CA -0.616 55.595 56.048 0.273 0.000 1.191 196 H CB 2.729 32.653 29.762 0.270 0.000 1.889 196 H HN 0.634 nan 8.280 nan 0.000 0.574 197 S N 0.197 116.172 115.700 0.459 0.000 2.627 197 S HA 0.564 5.085 4.470 0.085 0.000 0.283 197 S C -1.273 173.567 174.600 0.400 0.000 1.127 197 S CA -0.789 57.657 58.200 0.410 0.000 0.863 197 S CB 1.929 65.378 63.200 0.415 0.000 1.121 197 S HN 0.626 nan 8.310 nan 0.000 0.479 198 Y N -1.546 118.838 120.300 0.139 0.000 2.659 198 Y HA 0.908 5.517 4.550 0.098 0.000 0.333 198 Y C 0.578 176.457 175.900 -0.036 0.000 1.064 198 Y CA -0.901 57.212 58.100 0.023 0.000 1.141 198 Y CB 1.355 39.758 38.460 -0.096 0.000 1.316 198 Y HN 0.718 nan 8.280 nan 0.000 0.509 199 S N -1.362 114.385 115.700 0.080 0.000 4.661 199 S HA -0.116 4.405 4.470 0.085 0.000 0.046 199 S C -0.528 173.968 174.600 -0.173 0.000 0.866 199 S CA 0.031 58.206 58.200 -0.041 0.000 0.920 199 S CB -0.934 62.161 63.200 -0.176 0.000 0.374 199 S HN 0.798 nan 8.310 nan 0.000 0.801 200 Q N 0.484 120.088 119.800 -0.326 0.000 2.456 200 Q HA -0.161 4.230 4.340 0.085 0.000 0.325 200 Q C -0.978 174.496 176.000 -0.878 0.000 1.453 200 Q CA 0.916 56.118 55.803 -1.001 0.000 0.848 200 Q CB -1.402 26.902 28.738 -0.722 0.000 1.123 200 Q HN 0.637 nan 8.270 nan 0.000 0.374 201 L N 0.372 121.326 121.223 -0.449 0.000 2.371 201 L HA 0.773 5.164 4.340 0.085 0.000 0.262 201 L C -0.763 176.220 176.870 0.189 0.000 1.006 201 L CA -1.285 53.522 54.840 -0.055 0.000 0.818 201 L CB 1.463 43.464 42.059 -0.096 0.000 1.354 201 L HN 0.104 nan 8.230 nan 0.000 0.415 202 L N 3.174 124.505 121.223 0.179 0.000 2.349 202 L HA 0.635 5.026 4.340 0.085 0.000 0.278 202 L C -1.212 175.682 176.870 0.040 0.000 0.996 202 L CA -0.083 54.745 54.840 -0.020 0.000 0.825 202 L CB 1.434 43.381 42.059 -0.187 0.000 1.243 202 L HN 0.418 nan 8.230 nan 0.000 0.412 203 L N 5.795 127.034 121.223 0.027 0.000 2.346 203 L HA 0.604 4.995 4.340 0.085 0.000 0.274 203 L C -0.964 175.950 176.870 0.073 0.000 1.007 203 L CA -0.884 53.925 54.840 -0.052 0.000 0.818 203 L CB 1.669 43.668 42.059 -0.099 0.000 1.284 203 L HN 0.631 nan 8.230 nan 0.000 0.424 204 Y N 1.063 121.348 120.300 -0.026 0.000 2.630 204 Y HA 0.806 5.410 4.550 0.090 0.000 0.337 204 Y C -2.847 172.875 175.900 -0.296 0.000 1.051 204 Y CA -3.708 54.245 58.100 -0.244 0.000 1.121 204 Y CB 0.010 38.254 38.460 -0.360 0.000 1.299 204 Y HN 0.282 nan 8.280 nan 0.000 0.498 205 P HA 0.122 nan 4.420 nan 0.000 0.272 205 P C -1.418 175.623 177.300 -0.431 0.000 1.230 205 P CA 0.288 63.140 63.100 -0.414 0.000 0.788 205 P CB 0.357 31.575 31.700 -0.803 0.000 0.949 206 Y N -1.004 119.172 120.300 -0.206 0.000 2.567 206 Y HA 0.531 5.130 4.550 0.082 0.000 0.333 206 Y C 1.769 177.563 175.900 -0.177 0.000 1.106 206 Y CA -0.081 57.880 58.100 -0.232 0.000 1.157 206 Y CB 0.862 39.051 38.460 -0.453 0.000 1.277 206 Y HN 0.415 nan 8.280 nan 0.000 0.490 207 G N -0.510 108.358 108.800 0.115 0.000 2.656 207 G HA2 -0.135 3.876 3.960 0.085 0.000 0.211 207 G HA3 -0.135 3.876 3.960 0.085 0.000 0.211 207 G C 0.999 175.971 174.900 0.120 0.000 1.137 207 G CA 0.311 45.472 45.100 0.101 0.000 0.802 207 G HN 0.774 nan 8.290 nan 0.000 0.527 208 Y N 0.057 120.407 120.300 0.083 0.000 2.517 208 Y HA 0.446 5.045 4.550 0.081 0.000 0.281 208 Y C 0.751 176.644 175.900 -0.011 0.000 1.125 208 Y CA 0.427 58.540 58.100 0.023 0.000 1.283 208 Y CB -0.076 38.383 38.460 -0.002 0.000 1.042 208 Y HN 0.017 nan 8.280 nan 0.000 0.547 209 T N -0.141 114.192 114.554 -0.368 0.000 2.900 209 T HA 0.273 4.674 4.350 0.085 0.000 0.303 209 T C 0.749 175.366 174.700 -0.138 0.000 1.142 209 T CA -0.043 61.899 62.100 -0.263 0.000 1.007 209 T CB 1.522 70.125 68.868 -0.442 0.000 1.156 209 T HN 0.276 nan 8.240 nan 0.000 0.490 210 T N 0.736 115.251 114.554 -0.066 0.000 3.085 210 T HA 0.105 4.506 4.350 0.085 0.000 0.263 210 T C 0.883 175.577 174.700 -0.010 0.000 1.127 210 T CA 0.263 62.345 62.100 -0.031 0.000 1.103 210 T CB -0.200 68.657 68.868 -0.018 0.000 0.921 210 T HN 0.571 nan 8.240 nan 0.000 0.510 211 Q N 3.387 123.179 119.800 -0.014 0.000 2.263 211 Q HA 0.196 4.587 4.340 0.085 0.000 0.289 211 Q C 0.046 176.102 176.000 0.094 0.000 1.061 211 Q CA -0.146 55.676 55.803 0.031 0.000 0.927 211 Q CB 0.405 29.153 28.738 0.016 0.000 1.154 211 Q HN 0.576 nan 8.270 nan 0.000 0.378 212 S N 4.294 120.028 115.700 0.057 0.000 2.565 212 S HA 0.347 4.868 4.470 0.085 0.000 0.276 212 S C 0.458 175.069 174.600 0.018 0.000 1.326 212 S CA -0.786 57.430 58.200 0.027 0.000 1.045 212 S CB 0.161 63.369 63.200 0.013 0.000 0.918 212 S HN 0.671 nan 8.310 nan 0.000 0.505 213 I N -0.683 119.806 120.570 -0.135 0.000 2.754 213 I HA 0.270 4.491 4.170 0.085 0.000 0.285 213 I C -1.531 174.553 176.117 -0.057 0.000 1.166 213 I CA -1.949 59.229 61.300 -0.203 0.000 1.417 213 I CB 0.033 37.621 38.000 -0.686 0.000 1.382 213 I HN 0.378 nan 8.210 nan 0.000 0.588 214 P HA -0.096 nan 4.420 nan 0.000 0.226 214 P C 0.306 177.609 177.300 0.005 0.000 1.153 214 P CA 1.136 64.260 63.100 0.039 0.000 0.777 214 P CB 0.019 31.758 31.700 0.065 0.000 0.794 215 D N -0.200 120.198 120.400 -0.003 0.000 2.491 215 D HA 0.026 4.717 4.640 0.085 0.000 0.228 215 D C 1.607 177.801 176.300 -0.177 0.000 1.183 215 D CA -0.088 53.873 54.000 -0.065 0.000 0.827 215 D CB 0.282 41.067 40.800 -0.025 0.000 0.989 215 D HN 0.260 nan 8.370 nan 0.000 0.494 216 K N 0.763 121.057 120.400 -0.178 0.000 2.032 216 K HA -0.142 4.228 4.320 0.085 0.000 0.209 216 K C 1.581 178.051 176.600 -0.217 0.000 1.048 216 K CA 1.270 57.412 56.287 -0.243 0.000 0.927 216 K CB 0.185 32.618 32.500 -0.111 0.000 0.712 216 K HN -0.083 nan 8.250 nan 0.000 0.441 217 T N 0.952 115.441 114.554 -0.109 0.000 2.684 217 T HA -0.201 4.200 4.350 0.085 0.000 0.267 217 T C 1.704 176.358 174.700 -0.076 0.000 1.036 217 T CA 1.804 63.865 62.100 -0.065 0.000 1.148 217 T CB -0.227 68.625 68.868 -0.027 0.000 0.863 217 T HN 0.455 nan 8.240 nan 0.000 0.436 218 E N 0.561 120.717 120.200 -0.073 0.000 2.047 218 E HA -0.084 4.317 4.350 0.085 0.000 0.191 218 E C 2.236 178.803 176.600 -0.056 0.000 0.987 218 E CA 0.825 57.207 56.400 -0.030 0.000 0.799 218 E CB -0.165 29.542 29.700 0.011 0.000 0.752 218 E HN 0.402 nan 8.360 nan 0.000 0.449 219 L N 1.251 122.368 121.223 -0.176 0.000 2.093 219 L HA -0.169 4.222 4.340 0.085 0.000 0.208 219 L C 2.680 179.389 176.870 -0.269 0.000 1.085 219 L CA 1.015 55.742 54.840 -0.188 0.000 0.755 219 L CB -0.828 40.899 42.059 -0.552 0.000 0.904 219 L HN 0.359 nan 8.230 nan 0.000 0.435 220 N N 0.382 118.817 118.700 -0.442 0.000 2.120 220 N HA -0.270 4.521 4.740 0.085 0.000 0.188 220 N C 1.959 177.457 175.510 -0.020 0.000 1.024 220 N CA 1.614 54.590 53.050 -0.123 0.000 0.852 220 N CB 0.146 38.640 38.487 0.011 0.000 1.003 220 N HN 0.285 nan 8.380 nan 0.000 0.424 221 Q N 0.997 120.759 119.800 -0.063 0.000 2.079 221 Q HA -0.029 4.362 4.340 0.085 0.000 0.200 221 Q C 2.027 177.912 176.000 -0.192 0.000 0.974 221 Q CA 1.339 57.091 55.803 -0.086 0.000 0.840 221 Q CB -0.433 28.284 28.738 -0.034 0.000 0.898 221 Q HN 0.180 nan 8.270 nan 0.000 0.430 222 V N 1.008 120.792 119.914 -0.216 0.000 2.287 222 V HA -0.291 3.880 4.120 0.085 0.000 0.248 222 V C 2.349 178.179 176.094 -0.441 0.000 1.053 222 V CA 1.906 63.938 62.300 -0.446 0.000 1.027 222 V CB -1.373 30.292 31.823 -0.265 0.000 0.646 222 V HN 0.543 nan 8.190 nan 0.000 0.447 223 A N -0.357 122.287 122.820 -0.292 0.000 1.902 223 A HA -0.275 4.096 4.320 0.085 0.000 0.217 223 A C 2.340 179.585 177.584 -0.565 0.000 1.181 223 A CA 2.216 54.048 52.037 -0.343 0.000 0.623 223 A CB -0.517 18.535 19.000 0.087 0.000 0.818 223 A HN 0.534 nan 8.150 nan 0.000 0.443 224 K N 0.359 120.318 120.400 -0.736 0.000 2.032 224 K HA -0.190 4.181 4.320 0.085 0.000 0.209 224 K C 2.349 178.693 176.600 -0.428 0.000 1.048 224 K CA 2.007 57.775 56.287 -0.866 0.000 0.927 224 K CB -0.229 31.939 32.500 -0.553 0.000 0.712 224 K HN 0.627 nan 8.250 nan 0.000 0.441 225 S N 0.217 115.732 115.700 -0.309 0.000 2.368 225 S HA -0.115 4.406 4.470 0.085 0.000 0.225 225 S C 2.203 176.683 174.600 -0.199 0.000 1.030 225 S CA 0.985 59.069 58.200 -0.192 0.000 0.999 225 S CB -0.410 62.727 63.200 -0.105 0.000 0.844 225 S HN 0.400 nan 8.310 nan 0.000 0.459 226 A N 2.063 124.720 122.820 -0.272 0.000 1.898 226 A HA 0.063 4.434 4.320 0.085 0.000 0.216 226 A C 2.568 180.028 177.584 -0.208 0.000 1.181 226 A CA 1.796 53.696 52.037 -0.229 0.000 0.620 226 A CB -1.257 17.574 19.000 -0.281 0.000 0.819 226 A HN 1.137 nan 8.150 nan 0.000 0.442 227 V N -2.622 117.141 119.914 -0.251 0.000 2.548 227 V HA 0.040 4.210 4.120 0.085 0.000 0.249 227 V C 2.428 178.439 176.094 -0.138 0.000 1.055 227 V CA 1.694 63.869 62.300 -0.208 0.000 1.065 227 V CB -1.252 30.511 31.823 -0.099 0.000 0.681 227 V HN 0.484 nan 8.190 nan 0.000 0.462 228 A N 0.816 123.556 122.820 -0.132 0.000 1.898 228 A HA 0.134 4.505 4.320 0.085 0.000 0.216 228 A C 2.507 180.039 177.584 -0.087 0.000 1.181 228 A CA 2.160 54.148 52.037 -0.083 0.000 0.620 228 A CB -1.034 17.921 19.000 -0.076 0.000 0.819 228 A HN 0.943 nan 8.150 nan 0.000 0.442 229 A N -0.244 122.509 122.820 -0.112 0.000 1.877 229 A HA -0.069 4.302 4.320 0.085 0.000 0.216 229 A C 2.217 179.728 177.584 -0.122 0.000 1.186 229 A CA 1.511 53.478 52.037 -0.116 0.000 0.620 229 A CB -0.686 18.233 19.000 -0.136 0.000 0.822 229 A HN 0.612 nan 8.150 nan 0.000 0.443 230 L N -0.471 120.670 121.223 -0.137 0.000 2.012 230 L HA -0.221 4.170 4.340 0.085 0.000 0.210 230 L C 2.547 179.363 176.870 -0.090 0.000 1.073 230 L CA 2.437 57.193 54.840 -0.139 0.000 0.748 230 L CB -0.280 41.630 42.059 -0.248 0.000 0.891 230 L HN 0.475 nan 8.230 nan 0.000 0.431 231 K N -0.475 119.886 120.400 -0.064 0.000 2.147 231 K HA -0.182 4.189 4.320 0.085 0.000 0.205 231 K C 2.198 178.787 176.600 -0.018 0.000 1.049 231 K CA 1.370 57.657 56.287 0.001 0.000 0.936 231 K CB -0.097 32.421 32.500 0.030 0.000 0.722 231 K HN 0.577 nan 8.250 nan 0.000 0.446 232 S N 0.695 116.362 115.700 -0.055 0.000 2.400 232 S HA -0.192 4.329 4.470 0.085 0.000 0.232 232 S C 1.876 176.411 174.600 -0.107 0.000 1.025 232 S CA 1.109 59.269 58.200 -0.066 0.000 0.993 232 S CB -0.360 62.795 63.200 -0.074 0.000 0.808 232 S HN 0.316 nan 8.310 nan 0.000 0.478 233 L N -0.169 120.946 121.223 -0.180 0.000 2.007 233 L HA 0.198 4.589 4.340 0.085 0.000 0.205 233 L C 1.537 178.133 176.870 -0.457 0.000 1.073 233 L CA 1.750 56.346 54.840 -0.406 0.000 0.744 233 L CB -0.534 41.179 42.059 -0.577 0.000 0.898 233 L HN 0.375 nan 8.230 nan 0.000 0.435 234 Y N -1.200 119.112 120.300 0.021 0.000 2.563 234 Y HA 0.489 5.090 4.550 0.084 0.000 0.250 234 Y C 1.500 177.421 175.900 0.035 0.000 1.126 234 Y CA -0.263 57.854 58.100 0.027 0.000 1.231 234 Y CB 0.251 38.728 38.460 0.028 0.000 1.288 234 Y HN 0.193 nan 8.280 nan 0.000 0.537 235 G N 0.518 109.405 108.800 0.144 0.000 2.141 235 G HA2 -0.271 3.740 3.960 0.085 0.000 0.242 235 G HA3 -0.271 3.740 3.960 0.085 0.000 0.242 235 G C 0.138 175.118 174.900 0.133 0.000 0.982 235 G CA 0.276 45.444 45.100 0.113 0.000 0.662 235 G HN 0.213 nan 8.290 nan 0.000 0.527 236 T N 1.270 115.927 114.554 0.172 0.000 2.817 236 T HA 0.432 4.833 4.350 0.085 0.000 0.295 236 T C 0.607 175.456 174.700 0.247 0.000 0.958 236 T CA 1.008 63.234 62.100 0.211 0.000 1.157 236 T CB 1.455 70.487 68.868 0.273 0.000 0.898 236 T HN 0.486 nan 8.240 nan 0.000 0.536 237 S N 2.971 118.804 115.700 0.222 0.000 2.475 237 S HA 0.485 5.006 4.470 0.085 0.000 0.281 237 S C -1.123 173.659 174.600 0.304 0.000 1.198 237 S CA -0.632 57.701 58.200 0.221 0.000 1.063 237 S CB 0.024 63.300 63.200 0.126 0.000 0.972 237 S HN 0.507 nan 8.310 nan 0.000 0.486 238 Y N 3.030 123.386 120.300 0.092 0.000 2.468 238 Y HA 0.482 5.087 4.550 0.092 0.000 0.342 238 Y C 0.574 176.546 175.900 0.119 0.000 1.021 238 Y CA -0.928 57.233 58.100 0.102 0.000 1.079 238 Y CB 1.467 39.996 38.460 0.115 0.000 1.226 238 Y HN 0.537 nan 8.280 nan 0.000 0.460 239 K N 2.284 122.786 120.400 0.170 0.000 2.095 239 K HA 0.519 4.890 4.320 0.085 0.000 0.252 239 K C -1.580 175.130 176.600 0.184 0.000 0.977 239 K CA -0.797 55.548 56.287 0.097 0.000 0.900 239 K CB 1.550 34.020 32.500 -0.049 0.000 1.060 239 K HN 0.624 nan 8.250 nan 0.000 0.449 240 Y N -2.675 117.633 120.300 0.013 0.000 2.571 240 Y HA 0.743 5.343 4.550 0.084 0.000 0.341 240 Y C -0.304 175.559 175.900 -0.062 0.000 1.076 240 Y CA -0.978 57.120 58.100 -0.003 0.000 1.029 240 Y CB 1.781 40.279 38.460 0.063 0.000 1.308 240 Y HN 0.746 nan 8.280 nan 0.000 0.461 241 G N 0.379 109.090 108.800 -0.148 0.000 2.343 241 G HA2 0.427 4.438 3.960 0.085 0.000 0.289 241 G HA3 0.427 4.438 3.960 0.085 0.000 0.289 241 G C -1.282 172.975 174.900 -1.072 0.000 1.295 241 G CA -0.589 44.211 45.100 -0.501 0.000 0.869 241 G HN 1.337 nan 8.290 nan 0.000 0.522 242 S N -0.728 114.381 115.700 -0.985 0.000 2.579 242 S HA 0.374 4.895 4.470 0.085 0.000 0.275 242 S C 1.735 176.089 174.600 -0.410 0.000 1.345 242 S CA 0.214 57.971 58.200 -0.738 0.000 1.031 242 S CB 0.817 63.803 63.200 -0.356 0.000 0.892 242 S HN 0.735 nan 8.310 nan 0.000 0.529 243 I N 1.593 121.986 120.570 -0.294 0.000 2.113 243 I HA -0.225 3.996 4.170 0.085 0.000 0.242 243 I C 2.404 178.427 176.117 -0.158 0.000 1.064 243 I CA 1.845 63.027 61.300 -0.196 0.000 1.320 243 I CB -0.410 37.531 38.000 -0.099 0.000 1.028 243 I HN 0.738 nan 8.210 nan 0.000 0.406 244 I N 0.442 120.951 120.570 -0.103 0.000 2.394 244 I HA -0.280 3.941 4.170 0.085 0.000 0.251 244 I C 2.521 178.594 176.117 -0.073 0.000 1.136 244 I CA 1.910 63.180 61.300 -0.050 0.000 1.425 244 I CB -0.079 37.906 38.000 -0.024 0.000 1.079 244 I HN 0.429 nan 8.210 nan 0.000 0.425 245 T N -4.215 110.268 114.554 -0.118 0.000 3.067 245 T HA 0.044 4.445 4.350 0.085 0.000 0.257 245 T C 1.394 176.011 174.700 -0.138 0.000 1.105 245 T CA 1.119 63.151 62.100 -0.113 0.000 1.104 245 T CB -0.074 68.723 68.868 -0.119 0.000 0.925 245 T HN 0.230 nan 8.240 nan 0.000 0.498 246 T N 0.189 114.635 114.554 -0.181 0.000 2.999 246 T HA 0.471 4.872 4.350 0.085 0.000 0.247 246 T C 1.424 175.994 174.700 -0.216 0.000 1.012 246 T CA -0.089 61.892 62.100 -0.197 0.000 1.048 246 T CB 0.264 68.992 68.868 -0.232 0.000 1.020 246 T HN 0.337 nan 8.240 nan 0.000 0.478 247 I N -0.528 119.873 120.570 -0.281 0.000 3.623 247 I HA 0.354 4.574 4.170 0.085 0.000 0.253 247 I C -1.085 174.798 176.117 -0.390 0.000 1.144 247 I CA -0.316 60.709 61.300 -0.458 0.000 1.461 247 I CB 1.147 38.713 38.000 -0.724 0.000 1.575 247 I HN 0.321 nan 8.210 nan 0.000 0.445 248 Y N -0.697 119.569 120.300 -0.056 0.000 2.765 248 Y HA 0.270 4.862 4.550 0.069 0.000 0.350 248 Y C -0.791 175.094 175.900 -0.025 0.000 1.196 248 Y CA -1.214 56.863 58.100 -0.039 0.000 1.119 248 Y CB 0.035 38.476 38.460 -0.032 0.000 1.368 248 Y HN 0.039 nan 8.280 nan 0.000 0.463 249 Q N 1.704 121.646 119.800 0.235 0.000 2.300 249 Q HA 0.579 4.970 4.340 0.085 0.000 0.280 249 Q C -0.983 175.140 176.000 0.206 0.000 1.033 249 Q CA 0.386 56.286 55.803 0.160 0.000 0.903 249 Q CB 0.758 29.548 28.738 0.087 0.000 1.195 249 Q HN 0.883 nan 8.270 nan 0.000 0.386 250 A N 3.147 126.087 122.820 0.200 0.000 2.488 250 A HA 0.536 4.907 4.320 0.085 0.000 0.295 250 A C -1.067 176.634 177.584 0.194 0.000 1.045 250 A CA -0.521 51.634 52.037 0.196 0.000 0.703 250 A CB 1.641 20.813 19.000 0.286 0.000 1.271 250 A HN 0.763 nan 8.150 nan 0.000 0.400 251 S N 0.967 116.758 115.700 0.151 0.000 2.537 251 S HA 0.722 5.243 4.470 0.085 0.000 0.301 251 S C 0.792 175.473 174.600 0.134 0.000 1.092 251 S CA 0.182 58.468 58.200 0.145 0.000 1.048 251 S CB 1.437 64.667 63.200 0.050 0.000 1.053 251 S HN 2.677 nan 8.310 nan 0.000 0.501 252 G N 1.045 109.942 108.800 0.161 0.000 2.176 252 G HA2 -0.057 3.954 3.960 0.085 0.000 0.252 252 G HA3 -0.057 3.954 3.960 0.085 0.000 0.252 252 G C 0.469 175.586 174.900 0.363 0.000 1.024 252 G CA -0.185 45.082 45.100 0.278 0.000 0.755 252 G HN 1.379 nan 8.290 nan 0.000 0.507 253 G N -0.341 108.619 108.800 0.266 0.000 2.444 253 G HA2 0.597 4.608 3.960 0.085 0.000 0.268 253 G HA3 0.597 4.608 3.960 0.085 0.000 0.268 253 G C 1.212 176.077 174.900 -0.059 0.000 1.203 253 G CA 0.809 45.998 45.100 0.150 0.000 0.835 253 G HN 1.282 nan 8.290 nan 0.000 0.543 254 S N 1.475 116.884 115.700 -0.485 0.000 2.383 254 S HA -0.193 4.328 4.470 0.085 0.000 0.227 254 S C 2.288 176.633 174.600 -0.424 0.000 1.026 254 S CA 1.405 58.944 58.200 -1.102 0.000 0.981 254 S CB -0.524 61.767 63.200 -1.516 0.000 0.818 254 S HN 0.842 nan 8.310 nan 0.000 0.472 255 I N -0.345 120.156 120.570 -0.115 0.000 2.676 255 I HA 0.012 4.233 4.170 0.085 0.000 0.259 255 I C 1.369 177.505 176.117 0.032 0.000 1.194 255 I CA 1.321 62.608 61.300 -0.022 0.000 1.473 255 I CB -0.442 37.618 38.000 0.099 0.000 1.096 255 I HN -0.032 nan 8.210 nan 0.000 0.443 256 D N 0.960 121.449 120.400 0.148 0.000 2.117 256 D HA -0.184 4.507 4.640 0.085 0.000 0.198 256 D C 1.618 178.121 176.300 0.338 0.000 0.982 256 D CA 1.362 55.585 54.000 0.372 0.000 0.828 256 D CB -0.386 40.757 40.800 0.572 0.000 0.967 256 D HN 0.659 nan 8.370 nan 0.000 0.464 257 W N 2.151 123.488 121.300 0.061 0.000 2.354 257 W HA -0.241 4.469 4.660 0.084 0.000 0.315 257 W C 2.615 179.082 176.519 -0.087 0.000 1.206 257 W CA 2.856 60.219 57.345 0.029 0.000 1.290 257 W CB -0.457 29.068 29.460 0.108 0.000 1.152 257 W HN 0.013 nan 8.180 nan 0.000 0.489 258 S N -0.945 114.542 115.700 -0.356 0.000 2.368 258 S HA -0.333 4.187 4.470 0.085 0.000 0.225 258 S C 1.891 176.226 174.600 -0.441 0.000 1.030 258 S CA 1.367 59.123 58.200 -0.740 0.000 0.999 258 S CB -1.577 61.015 63.200 -1.014 0.000 0.844 258 S HN 0.494 nan 8.310 nan 0.000 0.459 259 Y N 3.303 123.419 120.300 -0.307 0.000 2.145 259 Y HA -0.067 4.535 4.550 0.086 0.000 0.286 259 Y C 2.124 177.912 175.900 -0.188 0.000 1.145 259 Y CA 1.889 59.857 58.100 -0.220 0.000 1.148 259 Y CB -0.644 37.697 38.460 -0.198 0.000 0.981 259 Y HN 0.215 nan 8.280 nan 0.000 0.507 260 N N -0.060 118.594 118.700 -0.078 0.000 2.364 260 N HA -0.144 4.647 4.740 0.085 0.000 0.183 260 N C 1.429 176.752 175.510 -0.312 0.000 1.022 260 N CA 1.035 54.013 53.050 -0.121 0.000 0.883 260 N CB -0.251 38.268 38.487 0.053 0.000 0.965 260 N HN 0.486 nan 8.380 nan 0.000 0.438 261 Q N -0.693 118.796 119.800 -0.518 0.000 2.435 261 Q HA 0.126 4.517 4.340 0.085 0.000 0.207 261 Q C 0.928 176.710 176.000 -0.363 0.000 0.956 261 Q CA 0.619 56.108 55.803 -0.523 0.000 0.917 261 Q CB 0.299 28.508 28.738 -0.882 0.000 0.997 261 Q HN 0.480 nan 8.270 nan 0.000 0.497 262 G N 0.659 109.230 108.800 -0.382 0.000 2.175 262 G HA2 -0.190 3.820 3.960 0.085 0.000 0.182 262 G HA3 -0.190 3.820 3.960 0.085 0.000 0.182 262 G C 0.106 174.852 174.900 -0.256 0.000 1.003 262 G CA -0.378 44.532 45.100 -0.318 0.000 0.666 262 G HN 0.280 nan 8.290 nan 0.000 0.506 263 I N 1.742 122.169 120.570 -0.238 0.000 2.294 263 I HA 0.202 4.423 4.170 0.085 0.000 0.295 263 I C 1.588 177.659 176.117 -0.077 0.000 1.098 263 I CA -0.137 61.123 61.300 -0.066 0.000 1.277 263 I CB 1.196 39.221 38.000 0.041 0.000 1.434 263 I HN 0.154 nan 8.210 nan 0.000 0.498 264 K N 5.208 125.525 120.400 -0.139 0.000 2.026 264 K HA -0.134 4.237 4.320 0.085 0.000 0.208 264 K C 0.178 176.658 176.600 -0.200 0.000 1.048 264 K CA 1.436 57.573 56.287 -0.250 0.000 0.929 264 K CB 0.089 32.287 32.500 -0.503 0.000 0.713 264 K HN 0.447 nan 8.250 nan 0.000 0.439 265 Y N 1.314 121.712 120.300 0.163 0.000 2.636 265 Y HA 0.190 4.791 4.550 0.084 0.000 0.334 265 Y C -0.558 175.471 175.900 0.214 0.000 1.286 265 Y CA -0.388 57.847 58.100 0.225 0.000 1.688 265 Y CB 0.473 39.165 38.460 0.386 0.000 1.662 265 Y HN -0.147 nan 8.280 nan 0.000 0.465 266 S N 3.224 118.897 115.700 -0.045 0.000 2.474 266 S HA 0.663 5.184 4.470 0.085 0.000 0.321 266 S C -0.913 173.528 174.600 -0.264 0.000 1.080 266 S CA -0.550 57.688 58.200 0.062 0.000 1.106 266 S CB 0.256 63.498 63.200 0.070 0.000 0.984 266 S HN 0.308 nan 8.310 nan 0.000 0.464 267 F N 0.697 120.833 119.950 0.309 0.000 2.588 267 F HA 0.484 5.060 4.527 0.082 0.000 0.310 267 F C 0.345 176.299 175.800 0.258 0.000 1.082 267 F CA -0.708 57.422 58.000 0.217 0.000 0.929 267 F CB 2.220 41.311 39.000 0.152 0.000 1.254 267 F HN 0.204 nan 8.300 nan 0.000 0.455 268 T N 2.691 117.454 114.554 0.348 0.000 2.792 268 T HA 0.507 4.908 4.350 0.085 0.000 0.280 268 T C -0.897 173.959 174.700 0.259 0.000 0.990 268 T CA -0.444 61.853 62.100 0.329 0.000 0.960 268 T CB 0.453 69.427 68.868 0.178 0.000 0.939 268 T HN 0.160 nan 8.240 nan 0.000 0.439 269 F N 2.313 122.446 119.950 0.304 0.000 2.384 269 F HA 0.357 4.932 4.527 0.081 0.000 0.338 269 F C 1.127 177.095 175.800 0.280 0.000 1.103 269 F CA -0.635 57.550 58.000 0.309 0.000 1.157 269 F CB 0.932 40.127 39.000 0.326 0.000 1.167 269 F HN 0.321 nan 8.300 nan 0.000 0.529 270 E N 4.784 125.220 120.200 0.393 0.000 2.102 270 E HA 0.308 4.709 4.350 0.085 0.000 0.263 270 E C -0.222 176.536 176.600 0.264 0.000 0.894 270 E CA -0.267 56.291 56.400 0.263 0.000 0.746 270 E CB 1.456 31.191 29.700 0.057 0.000 1.129 270 E HN 0.519 nan 8.360 nan 0.000 0.416 271 L N 1.540 122.964 121.223 0.335 0.000 2.540 271 L HA 0.347 4.738 4.340 0.085 0.000 0.215 271 L C 1.303 178.301 176.870 0.214 0.000 1.204 271 L CA -0.676 54.367 54.840 0.338 0.000 0.841 271 L CB 0.198 42.438 42.059 0.303 0.000 1.420 271 L HN 0.257 nan 8.230 nan 0.000 0.519 272 R N 0.391 121.018 120.500 0.213 0.000 2.756 272 R HA -0.009 4.382 4.340 0.085 0.000 0.264 272 R C -0.590 175.791 176.300 0.135 0.000 1.026 272 R CA -0.218 55.968 56.100 0.143 0.000 1.121 272 R CB 0.162 30.548 30.300 0.143 0.000 0.999 272 R HN 0.622 nan 8.270 nan 0.000 0.449 273 D N -0.589 119.826 120.400 0.025 0.000 2.415 273 D HA 0.014 4.705 4.640 0.085 0.000 0.265 273 D C 0.946 177.257 176.300 0.019 0.000 1.206 273 D CA -0.172 53.822 54.000 -0.010 0.000 1.113 273 D CB -0.422 40.341 40.800 -0.062 0.000 1.192 273 D HN 0.494 nan 8.370 nan 0.000 0.586 274 T N -5.747 108.786 114.554 -0.035 0.000 3.069 274 T HA 0.499 4.899 4.350 0.085 0.000 0.252 274 T C 1.260 175.997 174.700 0.061 0.000 1.053 274 T CA 0.407 62.536 62.100 0.048 0.000 0.964 274 T CB 0.072 68.931 68.868 -0.015 0.000 1.005 274 T HN 0.874 nan 8.240 nan 0.000 0.532 275 G N 1.274 109.936 108.800 -0.231 0.000 2.613 275 G HA2 -0.145 3.866 3.960 0.085 0.000 0.199 275 G HA3 -0.145 3.866 3.960 0.085 0.000 0.199 275 G C 0.859 175.538 174.900 -0.369 0.000 0.991 275 G CA 0.225 45.126 45.100 -0.332 0.000 0.756 275 G HN 0.424 nan 8.290 nan 0.000 0.515 276 R N -0.539 119.723 120.500 -0.397 0.000 2.080 276 R HA -0.061 4.330 4.340 0.085 0.000 0.236 276 R C 1.835 177.745 176.300 -0.650 0.000 1.137 276 R CA 2.420 58.185 56.100 -0.558 0.000 0.943 276 R CB -0.201 29.652 30.300 -0.745 0.000 0.846 276 R HN 0.468 nan 8.270 nan 0.000 0.431 277 Y N -1.351 118.806 120.300 -0.238 0.000 2.483 277 Y HA 0.350 4.949 4.550 0.082 0.000 0.258 277 Y C 1.473 177.150 175.900 -0.373 0.000 1.083 277 Y CA 0.186 58.150 58.100 -0.226 0.000 1.283 277 Y CB 0.177 38.553 38.460 -0.139 0.000 1.178 277 Y HN 0.413 nan 8.280 nan 0.000 0.515 278 G N 1.199 109.633 108.800 -0.610 0.000 2.591 278 G HA2 -0.394 3.617 3.960 0.085 0.000 0.298 278 G HA3 -0.394 3.617 3.960 0.085 0.000 0.298 278 G C 0.816 175.299 174.900 -0.695 0.000 1.195 278 G CA 0.794 45.084 45.100 -1.350 0.000 0.989 278 G HN 0.189 nan 8.290 nan 0.000 0.551 279 F N 0.904 120.780 119.950 -0.123 0.000 2.365 279 F HA 0.253 4.747 4.527 -0.056 0.000 0.300 279 F C 2.316 178.051 175.800 -0.108 0.000 1.090 279 F CA 1.112 59.114 58.000 0.005 0.000 1.408 279 F CB -0.210 38.800 39.000 0.016 0.000 1.060 279 F HN 0.158 nan 8.300 nan 0.000 0.534 280 L N 0.843 122.076 121.223 0.016 0.000 2.805 280 L HA 0.170 4.561 4.340 0.085 0.000 0.237 280 L C 0.068 176.941 176.870 0.004 0.000 1.252 280 L CA -0.572 54.236 54.840 -0.054 0.000 1.064 280 L CB -0.522 41.499 42.059 -0.064 0.000 1.361 280 L HN 0.012 nan 8.230 nan 0.000 0.474 281 L N 3.307 124.571 121.223 0.068 0.000 2.578 281 L HA 0.098 4.489 4.340 0.085 0.000 0.279 281 L C -1.661 175.310 176.870 0.170 0.000 1.227 281 L CA -0.653 54.263 54.840 0.128 0.000 0.900 281 L CB 0.066 42.233 42.059 0.179 0.000 1.144 281 L HN -0.012 nan 8.230 nan 0.000 0.496 282 P HA 0.056 nan 4.420 nan 0.000 0.272 282 P C -0.140 177.225 177.300 0.109 0.000 1.223 282 P CA -0.111 63.014 63.100 0.042 0.000 0.784 282 P CB 0.844 32.452 31.700 -0.154 0.000 0.923 283 A N 2.433 125.297 122.820 0.073 0.000 2.024 283 A HA -0.170 4.201 4.320 0.085 0.000 0.220 283 A C 2.110 179.591 177.584 -0.171 0.000 1.164 283 A CA 2.059 53.955 52.037 -0.235 0.000 0.643 283 A CB -1.650 17.208 19.000 -0.236 0.000 0.806 283 A HN 0.666 nan 8.150 nan 0.000 0.451 284 S N -0.781 114.861 115.700 -0.096 0.000 2.500 284 S HA -0.150 4.371 4.470 0.085 0.000 0.239 284 S C 1.450 175.999 174.600 -0.085 0.000 0.989 284 S CA 1.235 59.383 58.200 -0.087 0.000 0.951 284 S CB -0.296 62.858 63.200 -0.076 0.000 0.759 284 S HN 0.724 nan 8.310 nan 0.000 0.523 285 Q N -0.194 119.564 119.800 -0.071 0.000 2.282 285 Q HA 0.378 4.769 4.340 0.085 0.000 0.206 285 Q C 1.448 177.406 176.000 -0.070 0.000 0.878 285 Q CA -0.144 55.626 55.803 -0.055 0.000 0.944 285 Q CB -0.046 28.694 28.738 0.003 0.000 1.100 285 Q HN 0.582 nan 8.270 nan 0.000 0.509 286 I N 0.552 121.052 120.570 -0.117 0.000 2.142 286 I HA -0.325 3.896 4.170 0.085 0.000 0.240 286 I C 2.095 178.093 176.117 -0.197 0.000 1.078 286 I CA 1.511 62.725 61.300 -0.144 0.000 1.343 286 I CB -0.161 37.709 38.000 -0.218 0.000 1.046 286 I HN 0.223 nan 8.210 nan 0.000 0.405 287 I N 0.787 121.246 120.570 -0.184 0.000 2.142 287 I HA -0.178 4.043 4.170 0.085 0.000 0.240 287 I C -0.359 175.581 176.117 -0.295 0.000 1.078 287 I CA 1.421 62.551 61.300 -0.283 0.000 1.343 287 I CB -1.773 36.181 38.000 -0.076 0.000 1.046 287 I HN 0.195 nan 8.210 nan 0.000 0.405 288 P HA -0.124 nan 4.420 nan 0.000 0.217 288 P C 1.605 178.909 177.300 0.005 0.000 1.150 288 P CA 1.621 64.696 63.100 -0.042 0.000 0.832 288 P CB -0.266 31.276 31.700 -0.263 0.000 0.787 289 T N 0.315 114.835 114.554 -0.058 0.000 2.684 289 T HA -0.122 4.279 4.350 0.085 0.000 0.267 289 T C 2.065 176.703 174.700 -0.104 0.000 1.036 289 T CA 1.941 64.034 62.100 -0.011 0.000 1.148 289 T CB -0.908 67.969 68.868 0.014 0.000 0.863 289 T HN 0.092 nan 8.240 nan 0.000 0.436 290 A N 1.240 123.864 122.820 -0.326 0.000 1.902 290 A HA -0.173 4.198 4.320 0.085 0.000 0.217 290 A C 2.295 179.558 177.584 -0.535 0.000 1.181 290 A CA 1.643 53.368 52.037 -0.520 0.000 0.623 290 A CB -0.695 17.723 19.000 -0.970 0.000 0.818 290 A HN 0.556 nan 8.150 nan 0.000 0.443 291 Q N -0.351 119.041 119.800 -0.680 0.000 2.030 291 Q HA -0.243 4.148 4.340 0.085 0.000 0.204 291 Q C 2.168 178.173 176.000 0.009 0.000 0.986 291 Q CA 1.886 57.504 55.803 -0.309 0.000 0.843 291 Q CB -0.288 28.398 28.738 -0.087 0.000 0.904 291 Q HN 0.962 nan 8.270 nan 0.000 0.420 292 E N -0.153 120.058 120.200 0.018 0.000 2.106 292 E HA -0.137 4.264 4.350 0.085 0.000 0.192 292 E C 1.736 178.352 176.600 0.026 0.000 0.984 292 E CA 1.563 57.972 56.400 0.015 0.000 0.806 292 E CB -0.287 29.456 29.700 0.072 0.000 0.750 292 E HN 0.124 nan 8.360 nan 0.000 0.458 293 T N 1.009 115.610 114.554 0.079 0.000 2.788 293 T HA -0.197 4.203 4.350 0.085 0.000 0.268 293 T C 1.223 176.025 174.700 0.171 0.000 1.044 293 T CA 1.254 63.408 62.100 0.091 0.000 1.139 293 T CB -0.596 68.336 68.868 0.108 0.000 0.867 293 T HN 0.439 nan 8.240 nan 0.000 0.454 294 W N 1.945 123.314 121.300 0.114 0.000 2.321 294 W HA -0.171 4.538 4.660 0.083 0.000 0.306 294 W C 1.537 178.006 176.519 -0.083 0.000 1.217 294 W CA 0.856 58.179 57.345 -0.037 0.000 1.257 294 W CB -0.370 29.178 29.460 0.146 0.000 1.145 294 W HN 0.242 nan 8.180 nan 0.000 0.509 295 L N 0.694 121.767 121.223 -0.250 0.000 2.083 295 L HA -0.151 4.240 4.340 0.085 0.000 0.209 295 L C 2.826 179.504 176.870 -0.320 0.000 1.083 295 L CA 1.573 56.185 54.840 -0.380 0.000 0.752 295 L CB -1.585 40.353 42.059 -0.202 0.000 0.899 295 L HN 0.090 nan 8.230 nan 0.000 0.433 296 G N -0.377 108.318 108.800 -0.175 0.000 2.404 296 G HA2 -0.175 3.836 3.960 0.085 0.000 0.215 296 G HA3 -0.175 3.836 3.960 0.085 0.000 0.215 296 G C 1.604 176.480 174.900 -0.039 0.000 1.174 296 G CA 0.826 45.893 45.100 -0.055 0.000 0.780 296 G HN 0.171 nan 8.290 nan 0.000 0.537 297 V N 0.761 120.595 119.914 -0.133 0.000 2.295 297 V HA -0.122 4.048 4.120 0.085 0.000 0.246 297 V C 2.685 178.602 176.094 -0.295 0.000 1.049 297 V CA 1.601 63.824 62.300 -0.129 0.000 1.024 297 V CB -0.473 31.267 31.823 -0.138 0.000 0.648 297 V HN 0.347 nan 8.190 nan 0.000 0.447 298 L N 0.138 120.926 121.223 -0.726 0.000 2.042 298 L HA -0.180 4.211 4.340 0.085 0.000 0.210 298 L C 2.434 179.102 176.870 -0.338 0.000 1.076 298 L CA 2.518 56.914 54.840 -0.740 0.000 0.749 298 L CB -1.030 40.310 42.059 -1.198 0.000 0.893 298 L HN 0.361 nan 8.230 nan 0.000 0.432 299 T N -0.006 114.386 114.554 -0.269 0.000 2.684 299 T HA -0.181 4.219 4.350 0.085 0.000 0.267 299 T C 1.955 176.657 174.700 0.004 0.000 1.036 299 T CA 2.089 64.122 62.100 -0.110 0.000 1.148 299 T CB -0.364 68.439 68.868 -0.109 0.000 0.863 299 T HN 0.358 nan 8.240 nan 0.000 0.436 300 I N 0.712 121.229 120.570 -0.088 0.000 2.226 300 I HA -0.199 4.022 4.170 0.085 0.000 0.245 300 I C 2.537 178.625 176.117 -0.049 0.000 1.100 300 I CA 1.400 62.640 61.300 -0.099 0.000 1.374 300 I CB -0.417 37.516 38.000 -0.111 0.000 1.057 300 I HN 0.255 nan 8.210 nan 0.000 0.413 301 M N 0.041 119.614 119.600 -0.045 0.000 2.159 301 M HA -0.227 4.304 4.480 0.085 0.000 0.263 301 M C 2.132 178.388 176.300 -0.073 0.000 1.063 301 M CA 1.826 57.104 55.300 -0.038 0.000 1.110 301 M CB -0.502 32.087 32.600 -0.019 0.000 1.374 301 M HN 0.182 nan 8.290 nan 0.000 0.411 302 E N -0.557 119.591 120.200 -0.086 0.000 2.110 302 E HA -0.213 4.188 4.350 0.085 0.000 0.193 302 E C 1.731 178.217 176.600 -0.190 0.000 0.988 302 E CA 1.308 57.627 56.400 -0.134 0.000 0.804 302 E CB -0.214 29.387 29.700 -0.165 0.000 0.745 302 E HN 0.609 nan 8.360 nan 0.000 0.458 303 H N -0.736 118.217 119.070 -0.196 0.000 2.462 303 H HA -0.008 4.599 4.556 0.086 0.000 0.292 303 H C 2.019 177.117 175.328 -0.383 0.000 1.049 303 H CA 1.580 57.483 56.048 -0.241 0.000 1.334 303 H CB 0.104 29.718 29.762 -0.246 0.000 1.404 303 H HN 0.037 nan 8.280 nan 0.000 0.544 304 T N -0.170 114.193 114.554 -0.319 0.000 2.896 304 T HA -0.013 4.388 4.350 0.085 0.000 0.263 304 T C 1.236 175.881 174.700 -0.090 0.000 1.050 304 T CA 0.542 62.442 62.100 -0.334 0.000 1.140 304 T CB -0.096 68.663 68.868 -0.181 0.000 0.877 304 T HN 0.064 nan 8.240 nan 0.000 0.457 305 V N 0.000 119.868 119.914 -0.077 0.000 2.409 305 V HA 0.000 4.171 4.120 0.085 0.000 0.244 305 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 305 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556