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 1ofh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDSAGGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKGEYSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.252 58.200 0.086 0.000 1.107 2 S CB 0.000 63.459 63.200 0.431 0.000 0.593 3 E N 0.127 120.150 120.200 -0.295 0.000 2.398 3 E HA 0.457 4.807 4.350 0.000 0.000 0.280 3 E C -1.517 174.867 176.600 -0.359 0.000 1.122 3 E CA -0.320 55.900 56.400 -0.302 0.000 0.873 3 E CB 0.633 30.138 29.700 -0.326 0.000 1.294 3 E HN 0.190 nan 8.360 nan 0.000 0.435 4 M N 1.161 120.627 119.600 -0.225 0.000 2.232 4 M HA 0.257 4.737 4.480 0.000 0.000 0.321 4 M C 0.633 176.798 176.300 -0.225 0.000 1.101 4 M CA 0.163 55.351 55.300 -0.187 0.000 1.181 4 M CB 0.392 32.927 32.600 -0.109 0.000 1.432 4 M HN 0.686 nan 8.290 nan 0.000 0.457 5 T N -1.654 112.794 114.554 -0.177 0.000 2.912 5 T HA 0.360 4.710 4.350 0.000 0.000 0.280 5 T C -2.234 172.415 174.700 -0.085 0.000 0.989 5 T CA -1.852 60.156 62.100 -0.152 0.000 0.995 5 T CB 1.066 69.856 68.868 -0.129 0.000 1.077 5 T HN 0.345 nan 8.240 nan 0.000 0.531 6 P HA -0.024 nan 4.420 nan 0.000 0.218 6 P C 1.606 178.891 177.300 -0.026 0.000 1.148 6 P CA 0.874 63.958 63.100 -0.027 0.000 0.822 6 P CB 0.092 31.787 31.700 -0.008 0.000 0.784 7 R N -0.074 120.408 120.500 -0.031 0.000 2.090 7 R HA -0.093 4.247 4.340 0.000 0.000 0.228 7 R C 2.046 178.327 176.300 -0.031 0.000 1.110 7 R CA 1.282 57.367 56.100 -0.026 0.000 0.973 7 R CB -0.193 30.091 30.300 -0.026 0.000 0.869 7 R HN 0.217 nan 8.270 nan 0.000 0.440 8 E N 0.140 120.314 120.200 -0.044 0.000 2.047 8 E HA -0.177 4.173 4.350 0.000 0.000 0.191 8 E C 1.988 178.565 176.600 -0.038 0.000 0.987 8 E CA 1.352 57.725 56.400 -0.045 0.000 0.799 8 E CB -0.090 29.572 29.700 -0.063 0.000 0.752 8 E HN 0.338 nan 8.360 nan 0.000 0.449 9 I N 0.874 121.420 120.570 -0.039 0.000 2.208 9 I HA -0.274 3.896 4.170 0.000 0.000 0.245 9 I C 2.381 178.486 176.117 -0.020 0.000 1.097 9 I CA 0.827 62.109 61.300 -0.030 0.000 1.363 9 I CB -0.263 37.721 38.000 -0.027 0.000 1.051 9 I HN -0.016 nan 8.210 nan 0.000 0.413 10 V N -0.021 119.883 119.914 -0.017 0.000 2.332 10 V HA -0.305 3.815 4.120 0.000 0.000 0.248 10 V C 2.532 178.616 176.094 -0.016 0.000 1.055 10 V CA 2.233 64.526 62.300 -0.011 0.000 1.038 10 V CB -0.535 31.284 31.823 -0.008 0.000 0.651 10 V HN 0.386 nan 8.190 nan 0.000 0.450 11 S N -0.861 114.827 115.700 -0.021 0.000 2.399 11 S HA -0.214 4.256 4.470 0.000 0.000 0.231 11 S C 1.999 176.578 174.600 -0.036 0.000 1.022 11 S CA 1.553 59.737 58.200 -0.027 0.000 0.983 11 S CB -0.214 62.971 63.200 -0.025 0.000 0.803 11 S HN 0.656 nan 8.310 nan 0.000 0.480 12 E N 1.397 121.582 120.200 -0.024 0.000 2.107 12 E HA 0.018 4.368 4.350 0.000 0.000 0.191 12 E C 1.789 178.402 176.600 0.021 0.000 0.982 12 E CA 0.858 57.251 56.400 -0.011 0.000 0.809 12 E CB -0.242 29.456 29.700 -0.003 0.000 0.756 12 E HN 0.457 nan 8.360 nan 0.000 0.459 13 L N 0.540 121.770 121.223 0.013 0.000 2.156 13 L HA -0.093 4.247 4.340 0.000 0.000 0.208 13 L C 1.626 178.505 176.870 0.016 0.000 1.095 13 L CA 0.877 55.737 54.840 0.034 0.000 0.770 13 L CB -0.319 41.742 42.059 0.004 0.000 0.914 13 L HN 0.088 nan 8.230 nan 0.000 0.439 14 D N 0.170 120.554 120.400 -0.028 0.000 2.263 14 D HA -0.173 4.467 4.640 0.000 0.000 0.208 14 D C 2.030 178.257 176.300 -0.122 0.000 0.971 14 D CA 0.973 54.943 54.000 -0.050 0.000 0.867 14 D CB 0.012 40.787 40.800 -0.042 0.000 0.929 14 D HN 0.508 nan 8.370 nan 0.000 0.492 15 Q N -0.695 118.961 119.800 -0.241 0.000 2.435 15 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 15 Q C 0.826 176.396 176.000 -0.716 0.000 0.956 15 Q CA 0.775 56.222 55.803 -0.593 0.000 0.917 15 Q CB 0.174 28.284 28.738 -1.046 0.000 0.997 15 Q HN 0.517 nan 8.270 nan 0.000 0.497 16 H N -1.821 117.128 119.070 -0.202 0.000 3.205 16 H HA 0.247 4.803 4.556 0.000 0.000 0.252 16 H C -0.503 174.784 175.328 -0.068 0.000 1.015 16 H CA -0.145 55.827 56.048 -0.127 0.000 1.192 16 H CB 1.067 30.757 29.762 -0.119 0.000 1.474 16 H HN -0.038 nan 8.280 nan 0.000 0.484 17 I N 1.539 122.140 120.570 0.051 0.000 2.509 17 I HA 0.212 4.382 4.170 0.000 0.000 0.293 17 I C -0.849 175.282 176.117 0.022 0.000 1.020 17 I CA -0.723 60.600 61.300 0.038 0.000 1.088 17 I CB 2.194 40.214 38.000 0.034 0.000 1.267 17 I HN 0.002 nan 8.210 nan 0.000 0.430 18 I N 4.515 125.107 120.570 0.036 0.000 2.359 18 I HA 0.629 4.799 4.170 0.000 0.000 0.294 18 I C 0.942 177.084 176.117 0.041 0.000 0.987 18 I CA -0.022 61.299 61.300 0.035 0.000 1.225 18 I CB 0.480 38.509 38.000 0.049 0.000 1.366 18 I HN 0.817 nan 8.210 nan 0.000 0.466 19 G N 6.129 114.947 108.800 0.029 0.000 2.601 19 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 19 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 19 G C -0.181 174.738 174.900 0.032 0.000 1.294 19 G CA -0.081 45.036 45.100 0.029 0.000 0.912 19 G HN 0.664 nan 8.290 nan 0.000 0.574 20 Q N -3.073 116.749 119.800 0.036 0.000 2.463 20 Q HA -0.239 4.101 4.340 0.000 0.000 0.299 20 Q C 1.692 177.711 176.000 0.033 0.000 1.353 20 Q CA 2.084 57.911 55.803 0.040 0.000 0.828 20 Q CB -2.278 26.490 28.738 0.050 0.000 1.157 20 Q HN 2.170 nan 8.270 nan 0.000 0.436 21 A N 0.125 122.960 122.820 0.025 0.000 1.883 21 A HA -0.228 4.092 4.320 0.000 0.000 0.217 21 A C 1.665 179.262 177.584 0.023 0.000 1.186 21 A CA 1.871 53.919 52.037 0.019 0.000 0.624 21 A CB -0.167 18.842 19.000 0.014 0.000 0.822 21 A HN 0.411 nan 8.150 nan 0.000 0.444 22 D N 0.033 120.448 120.400 0.025 0.000 2.116 22 D HA -0.106 4.534 4.640 0.000 0.000 0.193 22 D C 2.234 178.554 176.300 0.035 0.000 0.998 22 D CA 1.798 55.814 54.000 0.027 0.000 0.836 22 D CB -0.527 40.289 40.800 0.026 0.000 0.951 22 D HN 0.434 nan 8.370 nan 0.000 0.449 23 A N 0.765 123.611 122.820 0.043 0.000 1.933 23 A HA -0.210 4.110 4.320 0.000 0.000 0.218 23 A C 2.043 179.656 177.584 0.049 0.000 1.175 23 A CA 1.538 53.608 52.037 0.056 0.000 0.628 23 A CB -0.359 18.684 19.000 0.071 0.000 0.814 23 A HN 0.161 nan 8.150 nan 0.000 0.444 24 K N -0.804 119.619 120.400 0.037 0.000 2.026 24 K HA -0.152 4.168 4.320 0.000 0.000 0.208 24 K C 2.390 179.004 176.600 0.024 0.000 1.048 24 K CA 1.512 57.815 56.287 0.027 0.000 0.929 24 K CB -0.203 32.308 32.500 0.018 0.000 0.713 24 K HN 0.447 nan 8.250 nan 0.000 0.439 25 R N 0.837 121.351 120.500 0.023 0.000 2.083 25 R HA -0.174 4.166 4.340 0.000 0.000 0.237 25 R C 2.275 178.592 176.300 0.027 0.000 1.137 25 R CA 1.616 57.728 56.100 0.020 0.000 0.951 25 R CB -0.297 30.014 30.300 0.018 0.000 0.851 25 R HN 0.230 nan 8.270 nan 0.000 0.434 26 A N 0.374 123.215 122.820 0.034 0.000 1.902 26 A HA -0.142 4.178 4.320 0.000 0.000 0.217 26 A C 2.222 179.835 177.584 0.049 0.000 1.181 26 A CA 1.833 53.895 52.037 0.041 0.000 0.623 26 A CB -0.695 18.333 19.000 0.045 0.000 0.818 26 A HN 0.378 nan 8.150 nan 0.000 0.443 27 V N -2.973 116.972 119.914 0.052 0.000 2.871 27 V HA 0.146 4.266 4.120 0.000 0.000 0.256 27 V C 2.385 178.504 176.094 0.042 0.000 1.082 27 V CA 1.434 63.767 62.300 0.056 0.000 1.105 27 V CB -1.155 30.705 31.823 0.061 0.000 0.713 27 V HN 0.479 nan 8.190 nan 0.000 0.473 28 A N 1.033 123.871 122.820 0.030 0.000 1.898 28 A HA 0.008 4.328 4.320 0.000 0.000 0.216 28 A C 2.177 179.778 177.584 0.029 0.000 1.181 28 A CA 1.950 53.998 52.037 0.019 0.000 0.620 28 A CB -0.612 18.393 19.000 0.008 0.000 0.819 28 A HN 0.531 nan 8.150 nan 0.000 0.442 29 I N -0.158 120.433 120.570 0.035 0.000 2.226 29 I HA -0.302 3.868 4.170 0.000 0.000 0.245 29 I C 2.966 179.117 176.117 0.057 0.000 1.100 29 I CA 1.083 62.410 61.300 0.044 0.000 1.374 29 I CB -0.291 37.733 38.000 0.041 0.000 1.057 29 I HN 0.370 nan 8.210 nan 0.000 0.413 30 A N 0.531 123.386 122.820 0.059 0.000 1.902 30 A HA -0.215 4.105 4.320 0.000 0.000 0.217 30 A C 2.237 179.865 177.584 0.074 0.000 1.181 30 A CA 1.510 53.589 52.037 0.069 0.000 0.623 30 A CB -0.795 18.249 19.000 0.073 0.000 0.818 30 A HN 0.376 nan 8.150 nan 0.000 0.443 31 L N -0.460 120.802 121.223 0.064 0.000 2.093 31 L HA -0.065 4.275 4.340 0.000 0.000 0.208 31 L C 2.352 179.275 176.870 0.088 0.000 1.085 31 L CA 2.241 57.120 54.840 0.065 0.000 0.755 31 L CB -0.568 41.516 42.059 0.040 0.000 0.904 31 L HN 0.372 nan 8.230 nan 0.000 0.435 32 R N 0.006 120.553 120.500 0.080 0.000 2.120 32 R HA -0.109 4.231 4.340 0.000 0.000 0.234 32 R C 1.866 178.284 176.300 0.197 0.000 1.123 32 R CA 1.350 57.519 56.100 0.115 0.000 0.975 32 R CB -0.713 29.628 30.300 0.068 0.000 0.866 32 R HN 0.438 nan 8.270 nan 0.000 0.446 33 N N 0.206 118.991 118.700 0.142 0.000 2.453 33 N HA -0.096 4.644 4.740 0.000 0.000 0.183 33 N C 1.411 176.996 175.510 0.125 0.000 1.041 33 N CA 0.650 53.779 53.050 0.131 0.000 0.900 33 N CB -0.115 38.429 38.487 0.094 0.000 0.961 33 N HN 0.091 nan 8.380 nan 0.000 0.443 34 R N -0.129 120.453 120.500 0.135 0.000 2.070 34 R HA -0.101 4.239 4.340 0.000 0.000 0.233 34 R C 1.876 178.254 176.300 0.129 0.000 1.137 34 R CA 1.235 57.401 56.100 0.111 0.000 0.945 34 R CB -0.867 29.501 30.300 0.113 0.000 0.845 34 R HN 0.366 nan 8.270 nan 0.000 0.430 35 W N 1.054 122.356 121.300 0.003 0.000 2.363 35 W HA -0.140 4.520 4.660 0.000 0.000 0.296 35 W C 1.886 178.405 176.519 -0.001 0.000 1.212 35 W CA 1.505 58.850 57.345 -0.001 0.000 1.260 35 W CB -0.073 29.388 29.460 0.002 0.000 1.131 35 W HN -0.023 nan 8.180 nan 0.000 0.530 36 R N 0.243 120.844 120.500 0.170 0.000 2.088 36 R HA -0.154 4.186 4.340 0.000 0.000 0.232 36 R C 1.429 177.618 176.300 -0.185 0.000 1.136 36 R CA 1.873 57.953 56.100 -0.032 0.000 0.926 36 R CB -0.789 29.582 30.300 0.118 0.000 0.837 36 R HN 0.200 nan 8.270 nan 0.000 0.429 37 R N 0.593 121.039 120.500 -0.089 0.000 2.801 37 R HA 0.086 4.426 4.340 0.000 0.000 0.273 37 R C 0.728 176.920 176.300 -0.180 0.000 1.080 37 R CA 0.503 56.537 56.100 -0.111 0.000 1.197 37 R CB 0.314 30.575 30.300 -0.065 0.000 1.109 37 R HN 0.323 nan 8.270 nan 0.000 0.535 38 M N -1.858 117.635 119.600 -0.177 0.000 2.995 38 M HA -0.242 4.238 4.480 0.000 0.000 0.207 38 M C 0.060 176.207 176.300 -0.256 0.000 0.593 38 M CA 1.508 56.693 55.300 -0.193 0.000 0.791 38 M CB -0.745 31.747 32.600 -0.180 0.000 2.827 38 M HN 0.801 nan 8.290 nan 0.000 0.293 39 Q N 0.477 120.088 119.800 -0.315 0.000 2.246 39 Q HA 0.535 4.875 4.340 0.000 0.000 0.222 39 Q C -0.097 175.780 176.000 -0.206 0.000 0.851 39 Q CA 0.288 55.884 55.803 -0.344 0.000 0.945 39 Q CB 0.572 28.976 28.738 -0.557 0.000 1.122 39 Q HN 0.693 nan 8.270 nan 0.000 0.508 40 L N 0.626 121.752 121.223 -0.161 0.000 2.469 40 L HA 0.339 4.679 4.340 0.000 0.000 0.253 40 L C 0.339 177.163 176.870 -0.078 0.000 1.143 40 L CA -0.914 53.865 54.840 -0.101 0.000 0.804 40 L CB 0.561 42.574 42.059 -0.077 0.000 1.214 40 L HN 0.027 nan 8.230 nan 0.000 0.476 41 Q N 0.223 119.992 119.800 -0.052 0.000 2.214 41 Q HA 0.092 4.432 4.340 0.000 0.000 0.251 41 Q C 0.484 176.469 176.000 -0.024 0.000 0.936 41 Q CA -0.487 55.293 55.803 -0.039 0.000 0.894 41 Q CB 1.542 30.262 28.738 -0.030 0.000 1.252 41 Q HN 0.533 nan 8.270 nan 0.000 0.448 42 E N 2.562 122.748 120.200 -0.023 0.000 2.434 42 E HA -0.273 4.077 4.350 0.000 0.000 0.245 42 E C -1.166 175.440 176.600 0.011 0.000 1.097 42 E CA 3.014 59.406 56.400 -0.014 0.000 1.123 42 E CB -1.224 28.465 29.700 -0.018 0.000 0.977 42 E HN 0.551 nan 8.360 nan 0.000 0.480 43 P HA -0.149 nan 4.420 nan 0.000 0.210 43 P C 1.697 179.027 177.300 0.050 0.000 1.185 43 P CA 1.656 64.775 63.100 0.031 0.000 0.924 43 P CB -0.205 31.505 31.700 0.017 0.000 0.786 44 L N -1.247 119.992 121.223 0.027 0.000 2.046 44 L HA -0.147 4.193 4.340 0.000 0.000 0.208 44 L C 2.762 179.652 176.870 0.033 0.000 1.077 44 L CA 1.316 56.172 54.840 0.026 0.000 0.747 44 L CB -0.633 41.429 42.059 0.005 0.000 0.896 44 L HN -0.110 nan 8.230 nan 0.000 0.432 45 R N -0.871 119.638 120.500 0.015 0.000 2.204 45 R HA -0.280 4.060 4.340 0.000 0.000 0.253 45 R C 2.223 178.540 176.300 0.028 0.000 1.172 45 R CA 1.913 58.007 56.100 -0.010 0.000 0.994 45 R CB -0.181 30.098 30.300 -0.035 0.000 0.874 45 R HN 0.406 nan 8.270 nan 0.000 0.462 46 H N -0.461 118.607 119.070 -0.004 0.000 2.516 46 H HA 0.134 4.690 4.556 0.000 0.000 0.284 46 H C 1.496 176.919 175.328 0.159 0.000 0.999 46 H CA 0.795 56.893 56.048 0.083 0.000 1.303 46 H CB 0.439 30.242 29.762 0.069 0.000 1.452 46 H HN 0.123 nan 8.280 nan 0.000 0.530 47 E N 0.412 120.652 120.200 0.068 0.000 2.150 47 E HA -0.063 4.287 4.350 0.000 0.000 0.193 47 E C 0.407 177.016 176.600 0.015 0.000 0.985 47 E CA 0.490 56.892 56.400 0.004 0.000 0.814 47 E CB -0.343 29.374 29.700 0.029 0.000 0.752 47 E HN 0.224 nan 8.360 nan 0.000 0.466 48 V N 2.694 122.641 119.914 0.056 0.000 2.470 48 V HA 0.159 4.279 4.120 0.000 0.000 0.276 48 V C 0.005 176.187 176.094 0.147 0.000 1.040 48 V CA 0.153 62.492 62.300 0.065 0.000 1.008 48 V CB 0.724 32.572 31.823 0.043 0.000 0.990 48 V HN 0.256 nan 8.190 nan 0.000 0.477 49 T N 4.901 119.508 114.554 0.087 0.000 2.942 49 T HA 0.732 5.082 4.350 0.000 0.000 0.289 49 T C -2.782 171.967 174.700 0.081 0.000 1.044 49 T CA -2.049 60.098 62.100 0.078 0.000 1.023 49 T CB 1.569 70.399 68.868 -0.062 0.000 1.123 49 T HN 0.558 nan 8.240 nan 0.000 0.512 50 P HA 0.251 nan 4.420 nan 0.000 0.269 50 P C -0.732 176.610 177.300 0.070 0.000 1.215 50 P CA -0.469 62.687 63.100 0.093 0.000 0.780 50 P CB 0.314 32.080 31.700 0.110 0.000 0.898 51 K N 2.803 123.244 120.400 0.068 0.000 2.354 51 K HA 0.288 4.608 4.320 0.000 0.000 0.257 51 K C -0.143 176.498 176.600 0.068 0.000 1.062 51 K CA -0.447 55.872 56.287 0.054 0.000 0.971 51 K CB 0.139 32.665 32.500 0.044 0.000 1.305 51 K HN 0.364 nan 8.250 nan 0.000 0.449 52 N N 2.284 121.031 118.700 0.078 0.000 2.381 52 N HA 0.181 4.921 4.740 0.000 0.000 0.241 52 N C 0.343 175.897 175.510 0.073 0.000 1.279 52 N CA 0.176 53.287 53.050 0.102 0.000 0.896 52 N CB 0.873 39.436 38.487 0.127 0.000 1.118 52 N HN 0.372 nan 8.380 nan 0.000 0.438 53 I N 0.611 121.232 120.570 0.085 0.000 2.603 53 I HA 0.312 4.482 4.170 0.000 0.000 0.300 53 I C -0.610 175.535 176.117 0.047 0.000 1.017 53 I CA -0.976 60.363 61.300 0.065 0.000 1.098 53 I CB 1.902 39.953 38.000 0.085 0.000 1.279 53 I HN 0.168 nan 8.210 nan 0.000 0.437 54 L N 6.129 127.370 121.223 0.031 0.000 2.342 54 L HA 0.536 4.876 4.340 0.000 0.000 0.276 54 L C -0.991 175.904 176.870 0.041 0.000 0.997 54 L CA -0.258 54.596 54.840 0.024 0.000 0.838 54 L CB 1.217 43.267 42.059 -0.015 0.000 1.224 54 L HN 0.515 nan 8.230 nan 0.000 0.416 55 M N 6.294 125.938 119.600 0.074 0.000 2.061 55 M HA 0.398 4.878 4.480 0.000 0.000 0.346 55 M C -0.950 175.430 176.300 0.134 0.000 1.112 55 M CA -0.406 54.957 55.300 0.105 0.000 1.021 55 M CB 1.059 33.753 32.600 0.157 0.000 1.530 55 M HN 0.411 nan 8.290 nan 0.000 0.437 56 I N 2.668 123.303 120.570 0.110 0.000 2.353 56 I HA 0.791 4.961 4.170 0.000 0.000 0.293 56 I C 0.592 176.791 176.117 0.137 0.000 0.992 56 I CA 0.025 61.420 61.300 0.159 0.000 1.268 56 I CB 1.667 39.713 38.000 0.076 0.000 1.387 56 I HN 0.774 nan 8.210 nan 0.000 0.478 57 G N 5.381 114.275 108.800 0.157 0.000 2.377 57 G HA2 0.453 4.413 3.960 0.000 0.000 0.297 57 G HA3 0.453 4.413 3.960 0.000 0.000 0.297 57 G C -3.304 171.667 174.900 0.118 0.000 1.547 57 G CA -0.853 44.321 45.100 0.123 0.000 0.833 57 G HN 0.270 nan 8.290 nan 0.000 0.583 58 P HA 0.265 nan 4.420 nan 0.000 0.273 58 P C 0.558 177.912 177.300 0.090 0.000 1.258 58 P CA 0.044 63.195 63.100 0.085 0.000 0.802 58 P CB 0.292 32.038 31.700 0.077 0.000 1.040 59 T N 0.014 114.614 114.554 0.077 0.000 2.930 59 T HA 0.322 4.672 4.350 0.000 0.000 0.306 59 T C 1.092 175.848 174.700 0.093 0.000 1.045 59 T CA 0.824 62.971 62.100 0.077 0.000 1.134 59 T CB -0.433 68.471 68.868 0.059 0.000 0.961 59 T HN 0.821 nan 8.240 nan 0.000 0.545 60 G N 1.364 110.217 108.800 0.089 0.000 2.422 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.301 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.301 60 G C 0.626 175.599 174.900 0.122 0.000 0.981 60 G CA 0.485 45.641 45.100 0.093 0.000 0.994 60 G HN 1.317 nan 8.290 nan 0.000 0.514 61 V N -3.650 116.335 119.914 0.118 0.000 3.427 61 V HA 0.705 4.825 4.120 0.000 0.000 0.305 61 V C 1.573 177.731 176.094 0.107 0.000 1.412 61 V CA 0.992 63.368 62.300 0.127 0.000 1.086 61 V CB 0.120 32.014 31.823 0.118 0.000 0.964 61 V HN 2.029 nan 8.190 nan 0.000 0.439 62 G N 0.757 109.611 108.800 0.091 0.000 2.255 62 G HA2 -0.233 3.727 3.960 0.000 0.000 0.196 62 G HA3 -0.233 3.727 3.960 0.000 0.000 0.196 62 G C 0.809 175.747 174.900 0.064 0.000 0.998 62 G CA 0.217 45.357 45.100 0.067 0.000 0.656 62 G HN 0.424 nan 8.290 nan 0.000 0.490 63 K N 0.183 120.652 120.400 0.115 0.000 2.127 63 K HA -0.130 4.190 4.320 0.000 0.000 0.208 63 K C 2.352 179.016 176.600 0.106 0.000 1.047 63 K CA 1.993 58.395 56.287 0.192 0.000 0.927 63 K CB -0.268 32.417 32.500 0.309 0.000 0.716 63 K HN 0.448 nan 8.250 nan 0.000 0.450 64 T N 0.678 115.189 114.554 -0.071 0.000 2.976 64 T HA -0.015 4.335 4.350 0.000 0.000 0.257 64 T C 1.557 176.070 174.700 -0.311 0.000 1.051 64 T CA 0.493 62.328 62.100 -0.441 0.000 1.141 64 T CB 0.066 68.735 68.868 -0.332 0.000 0.881 64 T HN 0.126 nan 8.240 nan 0.000 0.461 65 E N 1.250 121.354 120.200 -0.160 0.000 2.085 65 E HA -0.043 4.307 4.350 0.000 0.000 0.194 65 E C 2.165 178.669 176.600 -0.159 0.000 0.994 65 E CA 0.810 57.122 56.400 -0.147 0.000 0.801 65 E CB -0.343 29.316 29.700 -0.069 0.000 0.743 65 E HN 0.510 nan 8.360 nan 0.000 0.453 66 I N 0.877 121.390 120.570 -0.096 0.000 2.142 66 I HA -0.282 3.888 4.170 0.000 0.000 0.240 66 I C 2.501 178.555 176.117 -0.106 0.000 1.078 66 I CA 1.199 62.460 61.300 -0.065 0.000 1.343 66 I CB -0.361 37.646 38.000 0.012 0.000 1.046 66 I HN 0.009 nan 8.210 nan 0.000 0.405 67 A N 0.532 123.286 122.820 -0.111 0.000 1.883 67 A HA -0.261 4.059 4.320 0.000 0.000 0.217 67 A C 2.445 179.797 177.584 -0.386 0.000 1.186 67 A CA 1.853 53.838 52.037 -0.086 0.000 0.624 67 A CB -0.682 18.320 19.000 0.003 0.000 0.822 67 A HN 0.328 nan 8.150 nan 0.000 0.444 68 R N -1.130 119.022 120.500 -0.580 0.000 2.081 68 R HA -0.110 4.230 4.340 0.000 0.000 0.235 68 R C 2.402 178.352 176.300 -0.584 0.000 1.131 68 R CA 1.174 56.749 56.100 -0.876 0.000 0.960 68 R CB -0.156 29.801 30.300 -0.571 0.000 0.856 68 R HN 0.317 nan 8.270 nan 0.000 0.436 69 R N 0.591 120.858 120.500 -0.388 0.000 2.075 69 R HA -0.127 4.213 4.340 0.000 0.000 0.232 69 R C 2.294 178.437 176.300 -0.262 0.000 1.126 69 R CA 0.899 56.797 56.100 -0.336 0.000 0.963 69 R CB -0.990 29.131 30.300 -0.299 0.000 0.858 69 R HN 0.256 nan 8.270 nan 0.000 0.435 70 L N 0.864 121.961 121.223 -0.209 0.000 2.012 70 L HA -0.158 4.182 4.340 0.000 0.000 0.210 70 L C 2.287 179.079 176.870 -0.131 0.000 1.073 70 L CA 2.183 56.946 54.840 -0.128 0.000 0.748 70 L CB -0.596 41.423 42.059 -0.067 0.000 0.891 70 L HN 0.176 nan 8.230 nan 0.000 0.431 71 A N -0.671 122.029 122.820 -0.199 0.000 1.933 71 A HA -0.273 4.047 4.320 0.000 0.000 0.218 71 A C 2.308 179.809 177.584 -0.139 0.000 1.175 71 A CA 2.017 53.969 52.037 -0.141 0.000 0.628 71 A CB -0.631 18.240 19.000 -0.214 0.000 0.814 71 A HN 0.451 nan 8.150 nan 0.000 0.444 72 K N 0.396 120.668 120.400 -0.213 0.000 2.009 72 K HA -0.145 4.175 4.320 0.000 0.000 0.210 72 K C 1.721 178.256 176.600 -0.108 0.000 1.049 72 K CA 1.925 58.113 56.287 -0.165 0.000 0.929 72 K CB -0.731 31.637 32.500 -0.219 0.000 0.714 72 K HN 0.520 nan 8.250 nan 0.000 0.440 73 L N -1.760 119.397 121.223 -0.109 0.000 2.362 73 L HA 0.244 4.584 4.340 0.000 0.000 0.219 73 L C 1.741 178.586 176.870 -0.042 0.000 1.134 73 L CA 1.788 56.588 54.840 -0.066 0.000 0.807 73 L CB -0.709 41.314 42.059 -0.060 0.000 0.927 73 L HN 0.092 nan 8.230 nan 0.000 0.447 74 A N -0.662 122.135 122.820 -0.039 0.000 2.390 74 A HA 0.231 4.551 4.320 0.000 0.000 0.232 74 A C 0.693 178.274 177.584 -0.004 0.000 1.233 74 A CA -0.022 52.008 52.037 -0.012 0.000 0.907 74 A CB -0.825 18.175 19.000 0.001 0.000 0.967 74 A HN 0.564 nan 8.150 nan 0.000 0.512 75 N N -0.610 118.080 118.700 -0.017 0.000 2.686 75 N HA -0.157 4.583 4.740 0.000 0.000 0.261 75 N C -0.154 175.362 175.510 0.011 0.000 1.001 75 N CA 0.647 53.693 53.050 -0.007 0.000 0.764 75 N CB -0.914 37.572 38.487 -0.002 0.000 0.898 75 N HN 0.715 nan 8.380 nan 0.000 0.544 76 A N 0.253 123.085 122.820 0.020 0.000 2.330 76 A HA 0.693 5.013 4.320 0.000 0.000 0.327 76 A C -2.320 175.309 177.584 0.076 0.000 1.155 76 A CA -1.633 50.431 52.037 0.044 0.000 0.803 76 A CB 1.032 20.065 19.000 0.054 0.000 1.208 76 A HN 0.017 nan 8.150 nan 0.000 0.477 77 P HA 0.216 nan 4.420 nan 0.000 0.263 77 P C -1.020 176.358 177.300 0.130 0.000 1.195 77 P CA 0.702 63.842 63.100 0.066 0.000 0.762 77 P CB 0.034 31.745 31.700 0.018 0.000 0.799 78 F N 5.236 125.170 119.950 -0.027 0.000 2.593 78 F HA 0.767 5.294 4.527 0.000 0.000 0.320 78 F C -1.134 174.663 175.800 -0.005 0.000 1.060 78 F CA -1.129 56.858 58.000 -0.023 0.000 0.940 78 F CB 1.354 40.335 39.000 -0.031 0.000 1.268 78 F HN 0.165 nan 8.300 nan 0.000 0.475 79 I N 4.058 123.954 120.570 -1.122 0.000 2.753 79 I HA 0.333 4.503 4.170 0.000 0.000 0.291 79 I C -1.993 173.683 176.117 -0.736 0.000 1.425 79 I CA -0.420 60.476 61.300 -0.674 0.000 1.039 79 I CB 1.902 39.744 38.000 -0.264 0.000 1.349 79 I HN 0.656 nan 8.210 nan 0.000 0.430 80 K N 7.311 127.508 120.400 -0.338 0.000 2.270 80 K HA 0.890 5.210 4.320 0.000 0.000 0.255 80 K C -1.687 174.947 176.600 0.057 0.000 0.936 80 K CA -0.594 55.664 56.287 -0.047 0.000 0.809 80 K CB 1.903 34.456 32.500 0.088 0.000 1.131 80 K HN 0.624 nan 8.250 nan 0.000 0.427 81 V N -0.239 119.756 119.914 0.135 0.000 3.049 81 V HA 0.507 4.627 4.120 0.000 0.000 0.309 81 V C -1.244 174.939 176.094 0.149 0.000 1.148 81 V CA -1.008 61.374 62.300 0.137 0.000 0.990 81 V CB 1.754 33.705 31.823 0.212 0.000 1.039 81 V HN 0.916 nan 8.190 nan 0.000 0.430 82 E N 1.958 122.212 120.200 0.091 0.000 2.130 82 E HA 0.674 5.024 4.350 0.000 0.000 0.284 82 E C 1.176 177.837 176.600 0.102 0.000 1.018 82 E CA 0.357 56.798 56.400 0.068 0.000 0.817 82 E CB 1.601 31.306 29.700 0.009 0.000 1.078 82 E HN 1.068 nan 8.360 nan 0.000 0.396 83 A N 3.114 126.007 122.820 0.122 0.000 1.909 83 A HA -0.342 3.978 4.320 0.000 0.000 0.221 83 A C 2.129 179.825 177.584 0.187 0.000 1.223 83 A CA 2.801 54.938 52.037 0.167 0.000 0.658 83 A CB -1.456 17.576 19.000 0.055 0.000 0.831 83 A HN 0.794 nan 8.150 nan 0.000 0.462 84 T N -2.060 112.530 114.554 0.061 0.000 2.881 84 T HA -0.165 4.185 4.350 0.000 0.000 0.270 84 T C 1.686 176.355 174.700 -0.053 0.000 1.068 84 T CA 1.608 63.718 62.100 0.017 0.000 1.131 84 T CB -0.378 68.480 68.868 -0.016 0.000 0.871 84 T HN 0.591 nan 8.240 nan 0.000 0.479 85 K N 0.467 120.759 120.400 -0.180 0.000 2.362 85 K HA -0.091 4.229 4.320 0.000 0.000 0.202 85 K C 0.521 176.772 176.600 -0.583 0.000 1.045 85 K CA 1.057 57.087 56.287 -0.428 0.000 0.936 85 K CB -0.324 31.793 32.500 -0.637 0.000 0.747 85 K HN 0.549 nan 8.250 nan 0.000 0.467 86 F N -0.416 119.509 119.950 -0.041 0.000 2.641 86 F HA 0.137 4.664 4.527 0.000 0.000 0.302 86 F C 1.858 177.629 175.800 -0.049 0.000 1.098 86 F CA -0.227 57.740 58.000 -0.054 0.000 1.318 86 F CB 0.081 39.050 39.000 -0.052 0.000 1.035 86 F HN -0.112 nan 8.300 nan 0.000 0.551 87 T N -0.077 114.513 114.554 0.061 0.000 2.531 87 T HA -0.297 4.053 4.350 0.000 0.000 0.261 87 T C 0.820 175.537 174.700 0.029 0.000 1.141 87 T CA 1.722 63.845 62.100 0.037 0.000 1.176 87 T CB -0.158 68.713 68.868 0.004 0.000 0.863 87 T HN 0.341 nan 8.240 nan 0.000 0.424 88 E N -0.299 119.904 120.200 0.005 0.000 2.256 88 E HA 0.580 4.930 4.350 0.000 0.000 0.267 88 E C -1.589 174.999 176.600 -0.021 0.000 0.892 88 E CA -0.641 55.759 56.400 -0.000 0.000 0.775 88 E CB 2.211 31.910 29.700 -0.001 0.000 1.207 88 E HN 0.071 nan 8.360 nan 0.000 0.420 89 V N 2.288 122.188 119.914 -0.023 0.000 3.001 89 V HA 0.814 4.934 4.120 0.000 0.000 0.314 89 V C 0.095 176.166 176.094 -0.039 0.000 1.099 89 V CA 0.299 62.559 62.300 -0.066 0.000 0.989 89 V CB 1.865 33.655 31.823 -0.054 0.000 1.040 89 V HN 0.844 nan 8.190 nan 0.000 0.434 90 G N 2.922 111.688 108.800 -0.058 0.000 2.818 90 G HA2 0.262 4.222 3.960 0.000 0.000 0.170 90 G HA3 0.262 4.222 3.960 0.000 0.000 0.170 90 G C -0.467 174.517 174.900 0.140 0.000 1.345 90 G CA 0.628 45.763 45.100 0.057 0.000 0.861 90 G HN 1.104 nan 8.290 nan 0.000 0.936 91 Y N -1.894 118.417 120.300 0.019 0.000 2.625 91 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 91 Y C 0.983 176.900 175.900 0.029 0.000 1.123 91 Y CA -1.193 56.918 58.100 0.019 0.000 1.046 91 Y CB 0.811 39.279 38.460 0.012 0.000 1.299 91 Y HN -0.104 nan 8.280 nan 0.000 0.464 92 V N 1.970 122.000 119.914 0.193 0.000 2.226 92 V HA -0.383 3.737 4.120 0.000 0.000 0.254 92 V C 2.345 178.462 176.094 0.038 0.000 1.065 92 V CA 3.092 65.457 62.300 0.108 0.000 1.039 92 V CB -1.321 30.588 31.823 0.143 0.000 0.653 92 V HN 1.160 nan 8.190 nan 0.000 0.450 93 G N -0.688 108.204 108.800 0.155 0.000 2.527 93 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 93 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 93 G C 1.234 176.033 174.900 -0.168 0.000 1.117 93 G CA 0.385 45.538 45.100 0.089 0.000 0.759 93 G HN 0.411 nan 8.290 nan 0.000 0.556 94 K N 0.943 121.024 120.400 -0.532 0.000 2.493 94 K HA 0.136 4.456 4.320 0.000 0.000 0.207 94 K C 0.467 177.048 176.600 -0.033 0.000 1.033 94 K CA -0.012 56.039 56.287 -0.394 0.000 1.161 94 K CB 0.239 32.338 32.500 -0.669 0.000 0.873 94 K HN 0.757 nan 8.250 nan 0.000 0.491 95 E N -1.299 118.936 120.200 0.058 0.000 2.207 95 E HA 0.190 4.540 4.350 0.000 0.000 0.270 95 E C 0.733 177.405 176.600 0.120 0.000 0.927 95 E CA -0.623 55.836 56.400 0.099 0.000 0.799 95 E CB 1.599 31.305 29.700 0.009 0.000 1.172 95 E HN -0.309 nan 8.360 nan 0.000 0.404 96 V N 2.282 122.102 119.914 -0.156 0.000 2.317 96 V HA -0.305 3.815 4.120 0.000 0.000 0.251 96 V C 1.561 177.549 176.094 -0.177 0.000 1.065 96 V CA 2.328 64.328 62.300 -0.501 0.000 1.049 96 V CB -0.649 30.849 31.823 -0.541 0.000 0.651 96 V HN 0.794 nan 8.190 nan 0.000 0.450 97 D N 0.496 120.849 120.400 -0.079 0.000 2.239 97 D HA -0.170 4.470 4.640 0.000 0.000 0.202 97 D C 2.339 178.656 176.300 0.029 0.000 0.993 97 D CA 1.837 55.826 54.000 -0.019 0.000 0.874 97 D CB -0.205 40.593 40.800 -0.003 0.000 0.922 97 D HN 0.673 nan 8.370 nan 0.000 0.464 98 S N 0.213 115.954 115.700 0.068 0.000 2.442 98 S HA -0.115 4.355 4.470 0.000 0.000 0.236 98 S C 2.172 176.841 174.600 0.116 0.000 1.007 98 S CA 0.327 58.592 58.200 0.108 0.000 0.965 98 S CB -0.546 62.745 63.200 0.151 0.000 0.773 98 S HN 0.314 nan 8.310 nan 0.000 0.504 99 I N 1.167 121.803 120.570 0.109 0.000 2.286 99 I HA -0.134 4.036 4.170 0.000 0.000 0.248 99 I C 2.050 178.205 176.117 0.063 0.000 1.115 99 I CA 1.028 62.390 61.300 0.104 0.000 1.392 99 I CB -0.404 37.644 38.000 0.081 0.000 1.065 99 I HN 0.304 nan 8.210 nan 0.000 0.418 100 I N 0.600 121.204 120.570 0.058 0.000 2.406 100 I HA -0.147 4.023 4.170 0.000 0.000 0.249 100 I C 2.591 178.741 176.117 0.055 0.000 1.122 100 I CA 1.321 62.650 61.300 0.048 0.000 1.431 100 I CB -1.208 36.824 38.000 0.054 0.000 1.087 100 I HN 0.248 nan 8.210 nan 0.000 0.424 101 R N 0.793 121.335 120.500 0.069 0.000 2.075 101 R HA -0.142 4.198 4.340 0.000 0.000 0.232 101 R C 1.824 178.176 176.300 0.087 0.000 1.126 101 R CA 1.375 57.528 56.100 0.089 0.000 0.963 101 R CB -0.268 30.084 30.300 0.087 0.000 0.858 101 R HN 0.334 nan 8.270 nan 0.000 0.435 102 D N 1.016 121.460 120.400 0.073 0.000 2.149 102 D HA -0.160 4.480 4.640 0.000 0.000 0.198 102 D C 1.830 178.151 176.300 0.035 0.000 0.990 102 D CA 0.874 54.910 54.000 0.060 0.000 0.839 102 D CB -0.193 40.643 40.800 0.060 0.000 0.948 102 D HN 0.055 nan 8.370 nan 0.000 0.460 103 L N 0.625 121.858 121.223 0.018 0.000 2.056 103 L HA -0.080 4.260 4.340 0.000 0.000 0.207 103 L C 2.068 178.931 176.870 -0.011 0.000 1.078 103 L CA 1.698 56.531 54.840 -0.012 0.000 0.749 103 L CB -0.867 41.171 42.059 -0.035 0.000 0.901 103 L HN -0.080 nan 8.230 nan 0.000 0.433 104 T N -0.714 113.842 114.554 0.002 0.000 2.867 104 T HA -0.130 4.220 4.350 0.000 0.000 0.268 104 T C 1.345 175.985 174.700 -0.100 0.000 1.057 104 T CA 1.523 63.599 62.100 -0.040 0.000 1.136 104 T CB -0.324 68.556 68.868 0.020 0.000 0.874 104 T HN 0.362 nan 8.240 nan 0.000 0.466 105 D N 1.155 121.564 120.400 0.016 0.000 2.224 105 D HA -0.042 4.598 4.640 0.000 0.000 0.205 105 D C 2.254 178.561 176.300 0.012 0.000 0.965 105 D CA 1.007 55.044 54.000 0.062 0.000 0.852 105 D CB -0.167 40.711 40.800 0.130 0.000 0.947 105 D HN 0.464 nan 8.370 nan 0.000 0.494 106 S N -0.609 115.094 115.700 0.004 0.000 2.562 106 S HA 0.172 4.642 4.470 0.000 0.000 0.221 106 S C 1.566 176.162 174.600 -0.007 0.000 0.975 106 S CA 0.398 58.604 58.200 0.009 0.000 0.918 106 S CB 0.301 63.513 63.200 0.021 0.000 0.772 106 S HN 0.154 nan 8.310 nan 0.000 0.531 107 A N 0.269 123.065 122.820 -0.042 0.000 2.503 107 A HA 0.685 5.005 4.320 0.000 0.000 0.263 107 A C 1.380 178.912 177.584 -0.085 0.000 1.258 107 A CA 0.050 52.058 52.037 -0.049 0.000 0.936 107 A CB -0.716 18.256 19.000 -0.046 0.000 1.070 107 A HN 1.381 nan 8.150 nan 0.000 0.522 108 G N -0.804 107.932 108.800 -0.107 0.000 2.249 108 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 108 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 108 G C 1.381 176.121 174.900 -0.267 0.000 1.036 108 G CA 0.663 45.690 45.100 -0.123 0.000 0.824 108 G HN 2.419 nan 8.290 nan 0.000 0.504 245 I N 0.164 120.718 120.570 -0.026 0.000 2.226 245 I HA -0.186 3.984 4.170 0.000 0.000 0.245 245 I C 1.919 178.041 176.117 0.008 0.000 1.100 245 I CA 1.425 62.724 61.300 -0.002 0.000 1.374 245 I CB -0.007 38.005 38.000 0.020 0.000 1.057 245 I HN 0.614 nan 8.210 nan 0.000 0.413 246 D N 1.066 121.470 120.400 0.007 0.000 2.123 246 D HA -0.151 4.489 4.640 0.000 0.000 0.196 246 D C 2.229 178.536 176.300 0.012 0.000 0.992 246 D CA 1.514 55.521 54.000 0.012 0.000 0.833 246 D CB -0.124 40.680 40.800 0.007 0.000 0.954 246 D HN 0.333 nan 8.370 nan 0.000 0.455 247 A N 0.374 123.196 122.820 0.004 0.000 1.865 247 A HA -0.167 4.153 4.320 0.000 0.000 0.217 247 A C 2.538 180.127 177.584 0.008 0.000 1.191 247 A CA 1.634 53.674 52.037 0.005 0.000 0.623 247 A CB -0.879 18.119 19.000 -0.003 0.000 0.826 247 A HN 0.149 nan 8.150 nan 0.000 0.444 248 V N 0.118 120.032 119.914 -0.000 0.000 2.287 248 V HA -0.294 3.826 4.120 0.000 0.000 0.248 248 V C 2.446 178.547 176.094 0.011 0.000 1.053 248 V CA 2.402 64.701 62.300 -0.003 0.000 1.027 248 V CB -0.970 30.848 31.823 -0.009 0.000 0.646 248 V HN 0.638 nan 8.190 nan 0.000 0.447 249 E N -0.550 119.668 120.200 0.031 0.000 2.047 249 E HA -0.217 4.133 4.350 0.000 0.000 0.191 249 E C 2.445 179.095 176.600 0.083 0.000 0.987 249 E CA 1.129 57.568 56.400 0.064 0.000 0.799 249 E CB -0.157 29.590 29.700 0.078 0.000 0.752 249 E HN 0.552 nan 8.360 nan 0.000 0.449 250 Q N 0.509 120.340 119.800 0.053 0.000 2.050 250 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 250 Q C 1.038 177.067 176.000 0.048 0.000 0.980 250 Q CA 1.168 56.995 55.803 0.041 0.000 0.840 250 Q CB -0.053 28.697 28.738 0.019 0.000 0.898 250 Q HN 0.414 nan 8.270 nan 0.000 0.424 251 N N -0.983 117.739 118.700 0.036 0.000 2.545 251 N HA 0.154 4.894 4.740 0.000 0.000 0.283 251 N C -0.058 175.463 175.510 0.019 0.000 1.596 251 N CA 0.070 53.141 53.050 0.035 0.000 0.862 251 N CB 0.192 38.705 38.487 0.042 0.000 1.422 251 N HN -0.044 nan 8.380 nan 0.000 0.489 252 G N 0.695 109.490 108.800 -0.009 0.000 2.503 252 G HA2 0.562 4.522 3.960 0.000 0.000 0.257 252 G HA3 0.562 4.522 3.960 0.000 0.000 0.257 252 G C -0.352 174.499 174.900 -0.080 0.000 1.214 252 G CA -0.328 44.750 45.100 -0.037 0.000 0.839 252 G HN 0.295 nan 8.290 nan 0.000 0.559 253 I N 0.355 120.891 120.570 -0.056 0.000 2.545 253 I HA 0.336 4.506 4.170 0.000 0.000 0.292 253 I C -0.738 175.257 176.117 -0.205 0.000 1.040 253 I CA -0.913 60.352 61.300 -0.059 0.000 1.068 253 I CB 2.596 40.720 38.000 0.206 0.000 1.251 253 I HN 0.097 nan 8.210 nan 0.000 0.424 254 V N 5.908 125.645 119.914 -0.295 0.000 2.483 254 V HA 0.347 4.467 4.120 0.000 0.000 0.297 254 V C -0.956 175.136 176.094 -0.003 0.000 1.027 254 V CA -0.618 61.530 62.300 -0.253 0.000 0.855 254 V CB 1.910 33.538 31.823 -0.326 0.000 0.995 254 V HN 0.467 nan 8.190 nan 0.000 0.424 255 F N 6.109 125.956 119.950 -0.172 0.000 2.361 255 F HA 0.606 5.133 4.527 0.000 0.000 0.364 255 F C 0.077 175.899 175.800 0.036 0.000 1.117 255 F CA -0.589 57.411 58.000 0.000 0.000 1.071 255 F CB 0.877 39.912 39.000 0.058 0.000 1.188 255 F HN 0.383 nan 8.300 nan 0.000 0.464 256 I N 5.683 126.139 120.570 -0.190 0.000 2.276 256 I HA 0.118 4.288 4.170 0.000 0.000 0.290 256 I C -0.101 175.858 176.117 -0.263 0.000 1.109 256 I CA -0.412 60.825 61.300 -0.104 0.000 1.229 256 I CB 0.040 38.017 38.000 -0.037 0.000 1.452 256 I HN 0.486 nan 8.210 nan 0.000 0.497 257 D N 5.271 125.616 120.400 -0.092 0.000 2.362 257 D HA 0.033 4.673 4.640 0.000 0.000 0.242 257 D C 0.379 176.668 176.300 -0.019 0.000 1.132 257 D CA 0.310 54.297 54.000 -0.022 0.000 0.907 257 D CB 0.646 41.591 40.800 0.242 0.000 1.195 257 D HN 0.455 nan 8.370 nan 0.000 0.429 258 E N 0.846 121.030 120.200 -0.027 0.000 2.199 258 E HA -0.261 4.089 4.350 0.000 0.000 0.208 258 E C 0.827 177.368 176.600 -0.099 0.000 1.310 258 E CA -0.078 56.282 56.400 -0.067 0.000 0.709 258 E CB -1.040 28.639 29.700 -0.035 0.000 1.127 258 E HN 0.496 nan 8.360 nan 0.000 0.354 259 I N 0.870 121.371 120.570 -0.115 0.000 2.928 259 I HA -0.178 3.992 4.170 0.000 0.000 0.266 259 I C 1.979 177.989 176.117 -0.178 0.000 1.234 259 I CA 1.238 62.486 61.300 -0.085 0.000 1.483 259 I CB 0.071 38.062 38.000 -0.015 0.000 1.097 259 I HN 0.262 nan 8.210 nan 0.000 0.455 260 D N 0.472 120.594 120.400 -0.465 0.000 2.350 260 D HA -0.198 4.442 4.640 0.000 0.000 0.216 260 D C 1.606 177.704 176.300 -0.336 0.000 0.968 260 D CA 0.733 54.265 54.000 -0.780 0.000 0.894 260 D CB -0.292 39.567 40.800 -1.568 0.000 0.909 260 D HN 0.229 nan 8.370 nan 0.000 0.520 261 K N 0.756 121.034 120.400 -0.203 0.000 2.228 261 K HA 0.072 4.392 4.320 0.000 0.000 0.202 261 K C 1.838 178.409 176.600 -0.048 0.000 1.051 261 K CA 0.305 56.533 56.287 -0.099 0.000 0.960 261 K CB 0.006 32.465 32.500 -0.068 0.000 0.743 261 K HN 0.493 nan 8.250 nan 0.000 0.458 262 I N -1.828 118.716 120.570 -0.043 0.000 3.832 262 I HA 0.151 4.321 4.170 0.000 0.000 0.324 262 I C 0.423 176.538 176.117 -0.004 0.000 1.447 262 I CA -0.504 60.790 61.300 -0.010 0.000 1.242 262 I CB -0.448 37.554 38.000 0.005 0.000 1.212 262 I HN -0.200 nan 8.210 nan 0.000 0.415 263 C N 0.911 120.206 119.300 -0.008 0.000 2.511 263 C HA 0.470 4.930 4.460 0.000 0.000 0.221 263 C C 0.468 175.465 174.990 0.012 0.000 2.963 263 C CA -0.387 58.639 59.018 0.013 0.000 1.934 263 C CB 0.785 28.543 27.740 0.030 0.000 2.827 263 C HN 0.458 nan 8.230 nan 0.000 0.360 264 K N 1.067 121.475 120.400 0.013 0.000 2.624 264 K HA 0.281 4.601 4.320 0.000 0.000 0.200 264 K C -0.847 175.744 176.600 -0.015 0.000 1.036 264 K CA 0.039 56.325 56.287 -0.001 0.000 1.029 264 K CB 0.436 32.934 32.500 -0.004 0.000 1.317 264 K HN 0.541 nan 8.250 nan 0.000 0.555 265 K N 0.125 120.514 120.400 -0.018 0.000 2.203 265 K HA 0.804 5.124 4.320 0.000 0.000 0.251 265 K C 0.172 176.658 176.600 -0.190 0.000 0.944 265 K CA -0.830 55.429 56.287 -0.047 0.000 0.829 265 K CB 1.550 34.059 32.500 0.015 0.000 1.125 265 K HN 0.323 nan 8.250 nan 0.000 0.430 266 G N 2.072 110.685 108.800 -0.311 0.000 2.953 266 G HA2 -0.300 3.660 3.960 0.000 0.000 0.421 266 G HA3 -0.300 3.660 3.960 0.000 0.000 0.421 266 G C 0.221 174.729 174.900 -0.653 0.000 1.531 266 G CA 0.462 45.125 45.100 -0.729 0.000 0.971 266 G HN 0.890 nan 8.290 nan 0.000 0.558 267 E N -0.909 118.918 120.200 -0.621 0.000 2.318 267 E HA 0.044 4.394 4.350 0.000 0.000 0.193 267 E C 1.684 178.150 176.600 -0.223 0.000 0.998 267 E CA 1.680 57.894 56.400 -0.310 0.000 0.859 267 E CB -0.371 29.227 29.700 -0.171 0.000 0.812 267 E HN 0.977 nan 8.360 nan 0.000 0.492 268 Y N 0.492 120.786 120.300 -0.010 0.000 2.542 268 Y HA 0.277 4.827 4.550 0.000 0.000 0.349 268 Y C 0.528 176.421 175.900 -0.011 0.000 1.215 268 Y CA -0.659 57.434 58.100 -0.012 0.000 1.253 268 Y CB -1.080 37.372 38.460 -0.014 0.000 1.120 268 Y HN -0.073 nan 8.280 nan 0.000 0.487 269 S N 1.267 117.015 115.700 0.080 0.000 3.065 269 S HA 0.347 4.817 4.470 0.000 0.000 0.311 269 S C 1.459 176.095 174.600 0.061 0.000 1.204 269 S CA 0.021 58.270 58.200 0.081 0.000 1.040 269 S CB -0.514 62.688 63.200 0.002 0.000 1.436 269 S HN 0.749 nan 8.310 nan 0.000 0.532 270 G N 3.679 112.525 108.800 0.077 0.000 2.616 270 G HA2 0.157 4.117 3.960 0.000 0.000 0.215 270 G HA3 0.157 4.117 3.960 0.000 0.000 0.215 270 G C 0.580 175.497 174.900 0.030 0.000 1.284 270 G CA 0.390 45.517 45.100 0.045 0.000 0.823 270 G HN 0.930 nan 8.290 nan 0.000 0.569 271 A N 0.491 123.328 122.820 0.028 0.000 2.910 271 A HA 0.429 4.749 4.320 0.000 0.000 0.316 271 A C 0.962 178.558 177.584 0.020 0.000 1.493 271 A CA -0.079 51.969 52.037 0.019 0.000 1.150 271 A CB 0.082 19.091 19.000 0.016 0.000 1.159 271 A HN 0.357 nan 8.150 nan 0.000 0.526 272 D N 1.570 121.980 120.400 0.017 0.000 2.213 272 D HA -0.136 4.504 4.640 0.000 0.000 0.205 272 D C 2.009 178.314 176.300 0.008 0.000 0.961 272 D CA 1.830 55.838 54.000 0.013 0.000 0.853 272 D CB 0.344 41.148 40.800 0.007 0.000 0.967 272 D HN 0.454 nan 8.370 nan 0.000 0.496 273 V N -0.378 119.539 119.914 0.005 0.000 2.469 273 V HA -0.176 3.944 4.120 0.000 0.000 0.251 273 V C 2.462 178.558 176.094 0.003 0.000 1.064 273 V CA 2.070 64.371 62.300 0.002 0.000 1.066 273 V CB -1.094 30.730 31.823 0.001 0.000 0.667 273 V HN 0.077 nan 8.190 nan 0.000 0.461 274 S N 0.705 116.410 115.700 0.008 0.000 2.356 274 S HA -0.209 4.261 4.470 0.000 0.000 0.223 274 S C 2.243 176.851 174.600 0.014 0.000 1.032 274 S CA 1.912 60.119 58.200 0.011 0.000 1.005 274 S CB -0.354 62.855 63.200 0.014 0.000 0.867 274 S HN 0.706 nan 8.310 nan 0.000 0.449 275 R N 0.241 120.750 120.500 0.014 0.000 2.075 275 R HA -0.005 4.335 4.340 0.000 0.000 0.232 275 R C 2.462 178.765 176.300 0.005 0.000 1.126 275 R CA 1.521 57.630 56.100 0.014 0.000 0.963 275 R CB -0.392 29.917 30.300 0.015 0.000 0.858 275 R HN 0.405 nan 8.270 nan 0.000 0.435 276 E N 0.131 120.331 120.200 0.001 0.000 2.110 276 E HA -0.116 4.234 4.350 0.000 0.000 0.193 276 E C 1.949 178.541 176.600 -0.014 0.000 0.988 276 E CA 1.443 57.839 56.400 -0.006 0.000 0.804 276 E CB -0.377 29.319 29.700 -0.006 0.000 0.745 276 E HN 0.411 nan 8.360 nan 0.000 0.458 277 G N 0.199 108.993 108.800 -0.010 0.000 2.446 277 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 277 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 277 G C 1.697 176.581 174.900 -0.027 0.000 1.168 277 G CA 1.581 46.671 45.100 -0.015 0.000 0.771 277 G HN 0.348 nan 8.290 nan 0.000 0.551 278 V N -1.731 118.174 119.914 -0.014 0.000 2.515 278 V HA -0.148 3.973 4.120 0.000 0.000 0.250 278 V C 2.423 178.472 176.094 -0.075 0.000 1.058 278 V CA 2.207 64.486 62.300 -0.035 0.000 1.064 278 V CB -0.737 31.102 31.823 0.027 0.000 0.675 278 V HN 0.414 nan 8.190 nan 0.000 0.461 279 Q N -0.122 119.647 119.800 -0.052 0.000 2.084 279 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 279 Q C 2.545 178.495 176.000 -0.084 0.000 0.978 279 Q CA 1.608 57.372 55.803 -0.065 0.000 0.844 279 Q CB -0.192 28.522 28.738 -0.039 0.000 0.898 279 Q HN 0.533 nan 8.270 nan 0.000 0.426 280 R N 0.807 121.266 120.500 -0.069 0.000 2.096 280 R HA -0.094 4.246 4.340 0.000 0.000 0.235 280 R C 1.483 177.726 176.300 -0.094 0.000 1.127 280 R CA 1.074 57.132 56.100 -0.071 0.000 0.968 280 R CB -0.430 29.839 30.300 -0.052 0.000 0.861 280 R HN 0.390 nan 8.270 nan 0.000 0.440 281 D N 0.558 120.893 120.400 -0.109 0.000 2.224 281 D HA -0.065 4.575 4.640 0.000 0.000 0.205 281 D C 1.987 178.173 176.300 -0.191 0.000 0.965 281 D CA 0.689 54.603 54.000 -0.142 0.000 0.852 281 D CB 0.123 40.826 40.800 -0.161 0.000 0.947 281 D HN 0.196 nan 8.370 nan 0.000 0.494 282 L N 0.352 121.451 121.223 -0.207 0.000 2.179 282 L HA -0.028 4.312 4.340 0.000 0.000 0.208 282 L C 2.565 179.286 176.870 -0.250 0.000 1.096 282 L CA 0.168 54.855 54.840 -0.254 0.000 0.779 282 L CB -0.211 41.698 42.059 -0.251 0.000 0.922 282 L HN -0.004 nan 8.230 nan 0.000 0.443 283 L N 0.207 121.316 121.223 -0.190 0.000 1.991 283 L HA -0.258 4.082 4.340 0.000 0.000 0.221 283 L C -0.056 176.712 176.870 -0.169 0.000 1.079 283 L CA 2.168 56.906 54.840 -0.170 0.000 0.778 283 L CB -1.676 40.312 42.059 -0.119 0.000 0.893 283 L HN 0.219 nan 8.230 nan 0.000 0.437 284 P HA -0.221 nan 4.420 nan 0.000 0.216 284 P C 1.695 178.923 177.300 -0.121 0.000 1.157 284 P CA 1.418 64.453 63.100 -0.109 0.000 0.880 284 P CB 0.045 31.692 31.700 -0.089 0.000 0.791 285 L N -1.295 119.830 121.223 -0.164 0.000 2.017 285 L HA -0.134 4.206 4.340 0.000 0.000 0.208 285 L C 2.401 179.097 176.870 -0.291 0.000 1.073 285 L CA 1.778 56.521 54.840 -0.161 0.000 0.745 285 L CB -1.447 40.503 42.059 -0.181 0.000 0.894 285 L HN -0.151 nan 8.230 nan 0.000 0.432 286 V N -0.957 118.644 119.914 -0.523 0.000 2.667 286 V HA -0.192 3.928 4.120 0.000 0.000 0.252 286 V C 2.338 178.286 176.094 -0.243 0.000 1.065 286 V CA 1.405 63.356 62.300 -0.583 0.000 1.083 286 V CB -0.502 30.972 31.823 -0.582 0.000 0.692 286 V HN 0.537 nan 8.190 nan 0.000 0.468 287 E N 0.529 120.620 120.200 -0.182 0.000 2.299 287 E HA 0.223 4.573 4.350 0.000 0.000 0.193 287 E C 0.916 177.460 176.600 -0.093 0.000 0.998 287 E CA 0.678 57.007 56.400 -0.118 0.000 0.851 287 E CB 0.385 30.023 29.700 -0.102 0.000 0.795 287 E HN 0.572 nan 8.360 nan 0.000 0.492 288 G N 0.671 109.423 108.800 -0.080 0.000 3.373 288 G HA2 -0.032 3.928 3.960 0.000 0.000 0.685 288 G HA3 -0.032 3.928 3.960 0.000 0.000 0.685 288 G C -0.420 174.460 174.900 -0.033 0.000 1.166 288 G CA -0.096 44.971 45.100 -0.056 0.000 1.063 288 G HN 0.440 nan 8.290 nan 0.000 0.481 289 S N 0.013 115.707 115.700 -0.009 0.000 2.757 289 S HA 0.907 5.377 4.470 0.000 0.000 0.285 289 S C -0.459 174.154 174.600 0.021 0.000 1.196 289 S CA -0.172 58.029 58.200 0.000 0.000 0.856 289 S CB 2.192 65.384 63.200 -0.014 0.000 1.212 289 S HN 1.290 nan 8.310 nan 0.000 0.516 290 T N 1.312 115.878 114.554 0.020 0.000 2.824 290 T HA 0.728 5.078 4.350 0.000 0.000 0.282 290 T C -0.476 174.239 174.700 0.025 0.000 0.993 290 T CA -0.466 61.651 62.100 0.029 0.000 0.967 290 T CB 1.227 70.113 68.868 0.030 0.000 0.960 290 T HN 1.430 nan 8.240 nan 0.000 0.441 291 V N 0.831 120.765 119.914 0.033 0.000 2.769 291 V HA 0.882 5.002 4.120 0.000 0.000 0.312 291 V C -0.017 176.100 176.094 0.037 0.000 1.061 291 V CA -0.840 61.478 62.300 0.030 0.000 0.931 291 V CB 1.984 33.826 31.823 0.032 0.000 1.010 291 V HN 0.833 nan 8.190 nan 0.000 0.433 292 S N 3.662 119.382 115.700 0.032 0.000 2.489 292 S HA 0.707 5.177 4.470 0.000 0.000 0.277 292 S C 0.097 174.721 174.600 0.041 0.000 1.230 292 S CA 0.315 58.535 58.200 0.034 0.000 1.053 292 S CB 0.233 63.448 63.200 0.024 0.000 0.955 292 S HN 1.712 nan 8.310 nan 0.000 0.488 293 T N 1.244 115.830 114.554 0.053 0.000 2.916 293 T HA 0.453 4.803 4.350 0.000 0.000 0.292 293 T C 0.839 175.546 174.700 0.012 0.000 1.064 293 T CA -1.002 61.135 62.100 0.063 0.000 1.011 293 T CB 1.330 70.285 68.868 0.145 0.000 1.152 293 T HN 0.702 nan 8.240 nan 0.000 0.510 294 K N -0.022 120.331 120.400 -0.078 0.000 2.585 294 K HA -0.100 4.220 4.320 0.000 0.000 0.194 294 K C 0.856 177.301 176.600 -0.259 0.000 1.037 294 K CA 0.981 57.158 56.287 -0.182 0.000 0.964 294 K CB -0.352 31.998 32.500 -0.250 0.000 0.787 294 K HN 0.657 nan 8.250 nan 0.000 0.488 295 H N 0.262 119.343 119.070 0.018 0.000 2.648 295 H HA 0.235 4.791 4.556 0.000 0.000 0.265 295 H C 1.018 176.356 175.328 0.016 0.000 0.961 295 H CA 0.797 56.855 56.048 0.017 0.000 1.185 295 H CB 1.129 30.902 29.762 0.018 0.000 1.449 295 H HN 0.476 nan 8.280 nan 0.000 0.523 296 G N 0.619 109.484 108.800 0.108 0.000 2.347 296 G HA2 -0.071 3.889 3.960 0.000 0.000 0.341 296 G HA3 -0.071 3.889 3.960 0.000 0.000 0.341 296 G C -0.852 174.088 174.900 0.067 0.000 1.287 296 G CA -0.907 44.236 45.100 0.072 0.000 0.984 296 G HN -0.081 nan 8.290 nan 0.000 0.526 297 M N 0.348 119.978 119.600 0.050 0.000 2.233 297 M HA 0.559 5.039 4.480 0.000 0.000 0.350 297 M C 0.443 176.773 176.300 0.050 0.000 1.176 297 M CA -0.593 54.734 55.300 0.045 0.000 1.150 297 M CB 0.681 33.302 32.600 0.035 0.000 1.530 297 M HN 1.404 nan 8.290 nan 0.000 0.459 298 V N 3.825 123.770 119.914 0.051 0.000 2.623 298 V HA 0.483 4.603 4.120 0.000 0.000 0.304 298 V C -0.652 175.475 176.094 0.055 0.000 1.054 298 V CA -0.904 61.427 62.300 0.053 0.000 0.882 298 V CB 1.962 33.816 31.823 0.051 0.000 1.002 298 V HN 0.871 nan 8.190 nan 0.000 0.424 299 K N 3.266 123.705 120.400 0.065 0.000 2.185 299 K HA 0.441 4.761 4.320 0.000 0.000 0.271 299 K C 0.815 177.459 176.600 0.073 0.000 1.013 299 K CA 0.292 56.622 56.287 0.072 0.000 0.943 299 K CB 1.471 34.032 32.500 0.100 0.000 0.998 299 K HN 0.925 nan 8.250 nan 0.000 0.468 300 T N -2.219 112.376 114.554 0.067 0.000 3.134 300 T HA 0.090 4.440 4.350 0.000 0.000 0.260 300 T C 0.360 175.098 174.700 0.063 0.000 1.027 300 T CA -0.167 61.991 62.100 0.097 0.000 0.913 300 T CB -0.060 68.904 68.868 0.160 0.000 1.046 300 T HN 0.396 nan 8.240 nan 0.000 0.553 301 D N 1.560 121.941 120.400 -0.032 0.000 2.221 301 D HA -0.101 4.539 4.640 0.000 0.000 0.204 301 D C 1.417 177.409 176.300 -0.513 0.000 0.982 301 D CA 1.063 54.908 54.000 -0.258 0.000 0.857 301 D CB -0.046 40.558 40.800 -0.327 0.000 0.934 301 D HN 0.556 nan 8.370 nan 0.000 0.475 302 H N -0.986 118.117 119.070 0.054 0.000 2.785 302 H HA 0.290 4.846 4.556 0.000 0.000 0.268 302 H C 0.189 175.529 175.328 0.019 0.000 1.153 302 H CA -0.324 55.747 56.048 0.038 0.000 1.111 302 H CB 0.752 30.534 29.762 0.033 0.000 1.633 302 H HN 0.138 nan 8.280 nan 0.000 0.576 303 I N 2.230 122.826 120.570 0.044 0.000 2.529 303 I HA -0.068 4.102 4.170 0.000 0.000 0.284 303 I C 0.151 176.173 176.117 -0.158 0.000 1.082 303 I CA -0.436 60.798 61.300 -0.110 0.000 1.406 303 I CB 0.928 38.767 38.000 -0.269 0.000 1.405 303 I HN -0.050 nan 8.210 nan 0.000 0.548 304 L N 7.950 129.071 121.223 -0.170 0.000 2.305 304 L HA 0.414 4.754 4.340 0.000 0.000 0.281 304 L C -1.200 175.531 176.870 -0.231 0.000 1.085 304 L CA 0.465 55.261 54.840 -0.072 0.000 0.813 304 L CB 0.268 42.335 42.059 0.014 0.000 1.157 304 L HN 0.223 nan 8.230 nan 0.000 0.436 305 F N 5.809 125.780 119.950 0.036 0.000 2.467 305 F HA 0.569 5.096 4.527 0.000 0.000 0.336 305 F C -0.043 175.772 175.800 0.026 0.000 1.123 305 F CA -0.417 57.594 58.000 0.019 0.000 0.964 305 F CB 1.435 40.424 39.000 -0.018 0.000 1.136 305 F HN 0.262 nan 8.300 nan 0.000 0.447 306 I N 3.437 124.124 120.570 0.194 0.000 2.410 306 I HA 0.623 4.793 4.170 0.000 0.000 0.286 306 I C -0.375 175.664 176.117 -0.130 0.000 1.009 306 I CA -0.654 60.710 61.300 0.107 0.000 1.111 306 I CB 1.524 39.683 38.000 0.264 0.000 1.262 306 I HN 0.661 nan 8.210 nan 0.000 0.443 307 A N 4.674 127.415 122.820 -0.133 0.000 2.299 307 A HA 0.926 5.246 4.320 0.000 0.000 0.332 307 A C -0.247 177.198 177.584 -0.232 0.000 1.131 307 A CA -0.415 51.483 52.037 -0.231 0.000 0.844 307 A CB 1.675 20.635 19.000 -0.067 0.000 1.251 307 A HN 0.721 nan 8.150 nan 0.000 0.486 308 S N -0.726 114.842 115.700 -0.220 0.000 2.651 308 S HA 0.933 5.403 4.470 0.000 0.000 0.279 308 S C -0.389 174.246 174.600 0.057 0.000 1.148 308 S CA -0.007 58.169 58.200 -0.040 0.000 0.837 308 S CB 1.533 64.702 63.200 -0.053 0.000 1.138 308 S HN 2.489 nan 8.310 nan 0.000 0.478 309 G N -0.746 108.144 108.800 0.150 0.000 2.387 309 G HA2 0.663 4.623 3.960 0.000 0.000 0.294 309 G HA3 0.663 4.623 3.960 0.000 0.000 0.294 309 G C 0.027 175.032 174.900 0.176 0.000 1.509 309 G CA -0.075 45.038 45.100 0.022 0.000 0.806 309 G HN 1.388 nan 8.290 nan 0.000 0.546 310 A N -0.533 122.315 122.820 0.046 0.000 2.063 310 A HA 0.584 4.904 4.320 0.000 0.000 0.211 310 A C 1.001 178.722 177.584 0.228 0.000 1.177 310 A CA 0.694 52.805 52.037 0.124 0.000 0.759 310 A CB -0.452 18.580 19.000 0.054 0.000 0.857 310 A HN 1.517 nan 8.150 nan 0.000 0.468 311 F N 0.281 120.246 119.950 0.024 0.000 2.943 311 F HA -0.326 4.201 4.527 0.000 0.000 0.258 311 F C 1.615 177.427 175.800 0.020 0.000 0.995 311 F CA 1.110 59.121 58.000 0.019 0.000 0.896 311 F CB -1.971 37.037 39.000 0.013 0.000 0.821 311 F HN 0.605 nan 8.300 nan 0.000 0.828 312 Q N -1.001 118.871 119.800 0.119 0.000 2.245 312 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 312 Q C 1.895 177.944 176.000 0.081 0.000 0.955 312 Q CA 1.712 57.570 55.803 0.091 0.000 0.870 312 Q CB -0.185 28.588 28.738 0.058 0.000 0.945 312 Q HN 0.612 nan 8.270 nan 0.000 0.461 313 V N -2.803 117.156 119.914 0.075 0.000 3.013 313 V HA 0.460 4.580 4.120 0.000 0.000 0.238 313 V C 1.035 177.178 176.094 0.081 0.000 1.161 313 V CA 0.086 62.423 62.300 0.061 0.000 1.170 313 V CB -0.173 31.677 31.823 0.044 0.000 0.917 313 V HN 0.250 nan 8.190 nan 0.000 0.478 314 A N 1.007 123.896 122.820 0.116 0.000 2.264 314 A HA 0.806 5.126 4.320 0.000 0.000 0.304 314 A C 0.154 177.948 177.584 0.350 0.000 1.100 314 A CA -0.659 51.488 52.037 0.184 0.000 0.839 314 A CB 0.715 19.805 19.000 0.151 0.000 1.121 314 A HN 0.568 nan 8.150 nan 0.000 0.496 315 R N 0.321 120.983 120.500 0.269 0.000 2.873 315 R HA 0.400 4.740 4.340 0.000 0.000 0.264 315 R C -2.153 174.125 176.300 -0.038 0.000 1.026 315 R CA -1.765 54.395 56.100 0.100 0.000 1.002 315 R CB 1.104 31.410 30.300 0.010 0.000 1.174 315 R HN 0.369 nan 8.270 nan 0.000 0.488 316 P HA -0.138 nan 4.420 nan 0.000 0.221 316 P C 0.978 178.202 177.300 -0.128 0.000 1.150 316 P CA 1.154 63.985 63.100 -0.448 0.000 0.800 316 P CB 0.237 31.606 31.700 -0.552 0.000 0.787 317 S N -1.178 114.465 115.700 -0.094 0.000 2.500 317 S HA -0.148 4.322 4.470 0.000 0.000 0.239 317 S C 1.296 175.893 174.600 -0.006 0.000 0.989 317 S CA 1.261 59.435 58.200 -0.045 0.000 0.951 317 S CB -1.160 62.016 63.200 -0.040 0.000 0.759 317 S HN 0.086 nan 8.310 nan 0.000 0.523 318 D N 1.224 121.642 120.400 0.031 0.000 2.277 318 D HA 0.233 4.873 4.640 0.000 0.000 0.208 318 D C 0.678 177.010 176.300 0.052 0.000 0.962 318 D CA 0.187 54.218 54.000 0.052 0.000 0.865 318 D CB -0.228 40.628 40.800 0.093 0.000 0.939 318 D HN 0.418 nan 8.370 nan 0.000 0.510 319 L N 1.004 122.263 121.223 0.061 0.000 2.461 319 L HA 0.105 4.445 4.340 0.000 0.000 0.259 319 L C 0.910 177.786 176.870 0.009 0.000 1.248 319 L CA -0.496 54.371 54.840 0.045 0.000 0.823 319 L CB 0.148 42.235 42.059 0.046 0.000 1.111 319 L HN 0.046 nan 8.230 nan 0.000 0.516 320 I N -2.070 118.497 120.570 -0.005 0.000 2.519 320 I HA 0.191 4.361 4.170 0.000 0.000 0.287 320 I C -1.846 174.256 176.117 -0.025 0.000 1.047 320 I CA -1.821 59.469 61.300 -0.017 0.000 1.381 320 I CB 0.489 38.474 38.000 -0.025 0.000 1.417 320 I HN 0.368 nan 8.210 nan 0.000 0.540 321 P HA -0.261 nan 4.420 nan 0.000 0.222 321 P C 1.102 178.381 177.300 -0.036 0.000 1.159 321 P CA 1.908 64.991 63.100 -0.028 0.000 0.920 321 P CB 0.138 31.822 31.700 -0.026 0.000 0.793 322 E N -1.310 118.866 120.200 -0.041 0.000 2.085 322 E HA -0.175 4.175 4.350 0.000 0.000 0.194 322 E C 1.870 178.433 176.600 -0.062 0.000 0.994 322 E CA 0.922 57.292 56.400 -0.051 0.000 0.801 322 E CB -1.128 28.538 29.700 -0.056 0.000 0.743 322 E HN 0.141 nan 8.360 nan 0.000 0.453 323 L N 0.574 121.760 121.223 -0.062 0.000 2.072 323 L HA -0.107 4.233 4.340 0.000 0.000 0.205 323 L C 2.310 179.146 176.870 -0.056 0.000 1.079 323 L CA 1.750 56.547 54.840 -0.072 0.000 0.752 323 L CB -0.601 41.419 42.059 -0.064 0.000 0.906 323 L HN 0.120 nan 8.230 nan 0.000 0.436 324 Q N -0.808 118.966 119.800 -0.043 0.000 2.077 324 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 324 Q C 1.936 177.911 176.000 -0.042 0.000 0.989 324 Q CA 1.970 57.749 55.803 -0.041 0.000 0.853 324 Q CB -0.521 28.195 28.738 -0.036 0.000 0.907 324 Q HN 0.596 nan 8.270 nan 0.000 0.418 325 G N -0.364 108.411 108.800 -0.041 0.000 2.534 325 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 325 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 325 G C 1.263 176.139 174.900 -0.039 0.000 1.128 325 G CA 0.018 45.095 45.100 -0.038 0.000 0.784 325 G HN 0.131 nan 8.290 nan 0.000 0.542 326 R N -0.366 120.103 120.500 -0.050 0.000 2.317 326 R HA 0.277 4.617 4.340 0.000 0.000 0.208 326 R C 0.258 176.535 176.300 -0.038 0.000 0.914 326 R CA -0.001 56.066 56.100 -0.055 0.000 1.060 326 R CB 0.105 30.350 30.300 -0.092 0.000 1.015 326 R HN 0.320 nan 8.270 nan 0.000 0.498 327 L N 1.349 122.552 121.223 -0.032 0.000 2.679 327 L HA 0.277 4.617 4.340 0.000 0.000 0.238 327 L C -1.765 175.096 176.870 -0.016 0.000 1.330 327 L CA -1.533 53.297 54.840 -0.016 0.000 0.935 327 L CB 1.562 43.608 42.059 -0.023 0.000 1.243 327 L HN -0.194 nan 8.230 nan 0.000 0.484 328 P HA -0.169 nan 4.420 nan 0.000 0.215 328 P C 0.408 177.704 177.300 -0.006 0.000 1.163 328 P CA 1.400 64.496 63.100 -0.007 0.000 0.894 328 P CB 0.253 31.955 31.700 0.004 0.000 0.791 329 I N 0.146 120.719 120.570 0.005 0.000 2.342 329 I HA 0.181 4.351 4.170 0.000 0.000 0.291 329 I C 0.544 176.661 176.117 0.001 0.000 1.010 329 I CA -0.457 60.847 61.300 0.008 0.000 1.308 329 I CB 0.710 38.724 38.000 0.024 0.000 1.400 329 I HN -0.209 nan 8.210 nan 0.000 0.488 330 R N 6.563 127.057 120.500 -0.011 0.000 2.409 330 R HA 0.547 4.887 4.340 0.000 0.000 0.313 330 R C -0.928 175.368 176.300 -0.006 0.000 0.953 330 R CA -0.771 55.315 56.100 -0.023 0.000 0.849 330 R CB 1.594 31.858 30.300 -0.060 0.000 1.171 330 R HN 0.506 nan 8.270 nan 0.000 0.458 331 V N -0.858 119.063 119.914 0.013 0.000 2.667 331 V HA 0.612 4.732 4.120 0.000 0.000 0.308 331 V C -0.148 175.964 176.094 0.031 0.000 1.048 331 V CA -0.988 61.327 62.300 0.025 0.000 0.928 331 V CB 2.233 34.082 31.823 0.043 0.000 1.004 331 V HN 0.628 nan 8.190 nan 0.000 0.444 332 E N 2.887 123.104 120.200 0.030 0.000 2.179 332 E HA 0.700 5.050 4.350 0.000 0.000 0.275 332 E C -1.486 175.144 176.600 0.051 0.000 0.945 332 E CA -0.444 55.979 56.400 0.038 0.000 0.792 332 E CB 1.680 31.395 29.700 0.025 0.000 1.125 332 E HN 0.794 nan 8.360 nan 0.000 0.397 333 L N 3.050 124.313 121.223 0.066 0.000 2.341 333 L HA 0.456 4.796 4.340 0.000 0.000 0.278 333 L C 0.237 177.147 176.870 0.067 0.000 1.005 333 L CA -0.464 54.418 54.840 0.070 0.000 0.818 333 L CB 1.988 44.101 42.059 0.090 0.000 1.259 333 L HN 0.575 nan 8.230 nan 0.000 0.418 334 T N 1.872 116.461 114.554 0.058 0.000 2.902 334 T HA 0.762 5.112 4.350 0.000 0.000 0.280 334 T C 0.365 175.102 174.700 0.061 0.000 0.992 334 T CA -0.257 61.876 62.100 0.053 0.000 1.015 334 T CB 0.998 69.889 68.868 0.039 0.000 1.044 334 T HN 0.716 nan 8.240 nan 0.000 0.520 335 A N 2.957 125.811 122.820 0.058 0.000 2.429 335 A HA 0.513 4.833 4.320 0.000 0.000 0.242 335 A C -0.304 177.310 177.584 0.051 0.000 1.088 335 A CA -0.388 51.688 52.037 0.065 0.000 0.784 335 A CB -0.134 18.904 19.000 0.064 0.000 1.038 335 A HN 0.671 nan 8.150 nan 0.000 0.501 336 L N 1.585 122.835 121.223 0.045 0.000 2.295 336 L HA 0.406 4.746 4.340 0.000 0.000 0.285 336 L C 0.979 177.738 176.870 -0.186 0.000 1.035 336 L CA 0.194 55.017 54.840 -0.028 0.000 0.806 336 L CB 0.854 42.961 42.059 0.080 0.000 1.214 336 L HN 0.951 nan 8.230 nan 0.000 0.426 337 S N 1.744 117.303 115.700 -0.237 0.000 2.707 337 S HA 0.566 5.036 4.470 0.000 0.000 0.276 337 S C 1.213 175.436 174.600 -0.629 0.000 1.179 337 S CA -0.008 57.927 58.200 -0.442 0.000 0.992 337 S CB 1.332 64.331 63.200 -0.334 0.000 1.030 337 S HN 0.649 nan 8.310 nan 0.000 0.554 338 A N 0.853 123.191 122.820 -0.804 0.000 1.902 338 A HA 0.177 4.497 4.320 0.000 0.000 0.217 338 A C 2.387 179.887 177.584 -0.140 0.000 1.181 338 A CA 1.764 53.550 52.037 -0.418 0.000 0.623 338 A CB -1.760 16.993 19.000 -0.411 0.000 0.818 338 A HN 1.352 nan 8.150 nan 0.000 0.443 339 A N 0.225 122.939 122.820 -0.178 0.000 1.940 339 A HA -0.230 4.090 4.320 0.000 0.000 0.219 339 A C 1.750 179.327 177.584 -0.012 0.000 1.176 339 A CA 1.918 53.909 52.037 -0.076 0.000 0.631 339 A CB -0.550 18.395 19.000 -0.091 0.000 0.814 339 A HN 0.539 nan 8.150 nan 0.000 0.446 340 D N -0.992 119.397 120.400 -0.019 0.000 2.149 340 D HA -0.081 4.559 4.640 0.000 0.000 0.201 340 D C 1.653 178.082 176.300 0.215 0.000 0.972 340 D CA 0.768 54.808 54.000 0.066 0.000 0.835 340 D CB -0.387 40.442 40.800 0.049 0.000 0.966 340 D HN 0.366 nan 8.370 nan 0.000 0.476 341 F N 2.026 121.983 119.950 0.011 0.000 2.069 341 F HA -0.137 4.390 4.527 0.000 0.000 0.298 341 F C 2.408 178.207 175.800 -0.003 0.000 1.113 341 F CA 0.842 58.857 58.000 0.025 0.000 1.214 341 F CB -0.970 38.066 39.000 0.059 0.000 0.978 341 F HN 0.019 nan 8.300 nan 0.000 0.474 342 E N -0.405 119.911 120.200 0.193 0.000 2.130 342 E HA -0.245 4.105 4.350 0.000 0.000 0.196 342 E C 2.230 178.855 176.600 0.042 0.000 0.998 342 E CA 1.491 57.940 56.400 0.081 0.000 0.806 342 E CB -0.161 29.572 29.700 0.054 0.000 0.738 342 E HN 0.423 nan 8.360 nan 0.000 0.459 343 R N 0.063 120.596 120.500 0.055 0.000 2.119 343 R HA 0.042 4.382 4.340 0.000 0.000 0.222 343 R C 2.328 178.641 176.300 0.022 0.000 1.088 343 R CA 0.684 56.803 56.100 0.030 0.000 0.984 343 R CB -0.112 30.206 30.300 0.031 0.000 0.884 343 R HN 0.188 nan 8.270 nan 0.000 0.447 344 I N 0.714 121.310 120.570 0.044 0.000 2.394 344 I HA -0.233 3.937 4.170 0.000 0.000 0.251 344 I C 1.814 177.905 176.117 -0.043 0.000 1.136 344 I CA 0.681 61.990 61.300 0.015 0.000 1.425 344 I CB -0.131 37.892 38.000 0.037 0.000 1.079 344 I HN 0.092 nan 8.210 nan 0.000 0.425 345 L N 0.563 121.747 121.223 -0.066 0.000 2.079 345 L HA -0.194 4.146 4.340 0.000 0.000 0.210 345 L C 2.529 179.323 176.870 -0.126 0.000 1.081 345 L CA 2.541 57.303 54.840 -0.129 0.000 0.752 345 L CB -1.102 40.875 42.059 -0.137 0.000 0.896 345 L HN 0.485 nan 8.230 nan 0.000 0.433 346 T N -6.842 107.668 114.554 -0.075 0.000 3.075 346 T HA 0.076 4.426 4.350 0.000 0.000 0.251 346 T C 1.563 176.248 174.700 -0.025 0.000 0.979 346 T CA 0.045 62.111 62.100 -0.057 0.000 1.033 346 T CB -0.092 68.751 68.868 -0.041 0.000 1.104 346 T HN 0.186 nan 8.240 nan 0.000 0.473 347 E N 2.183 122.376 120.200 -0.011 0.000 2.038 347 E HA 0.019 4.369 4.350 0.000 0.000 0.195 347 E C -1.530 175.082 176.600 0.020 0.000 1.000 347 E CA 0.677 57.080 56.400 0.004 0.000 0.803 347 E CB -1.416 28.285 29.700 0.003 0.000 0.750 347 E HN 0.451 nan 8.360 nan 0.000 0.448 348 P HA -0.072 nan 4.420 nan 0.000 0.266 348 P C -0.750 176.589 177.300 0.066 0.000 1.193 348 P CA 0.650 63.746 63.100 -0.006 0.000 0.770 348 P CB 0.257 31.954 31.700 -0.004 0.000 0.836 349 H N 1.859 120.823 119.070 -0.177 0.000 2.964 349 H HA 0.219 4.775 4.556 0.000 0.000 0.328 349 H C 0.888 176.183 175.328 -0.054 0.000 1.030 349 H CA 0.079 56.043 56.048 -0.141 0.000 1.445 349 H CB 0.157 29.779 29.762 -0.234 0.000 1.449 349 H HN 0.648 nan 8.280 nan 0.000 0.581 350 A N 2.959 125.812 122.820 0.055 0.000 2.734 350 A HA -0.211 4.109 4.320 0.000 0.000 0.296 350 A C 0.874 178.461 177.584 0.004 0.000 1.474 350 A CA 0.504 52.555 52.037 0.023 0.000 0.735 350 A CB -2.061 16.967 19.000 0.048 0.000 1.062 350 A HN 0.755 nan 8.150 nan 0.000 0.463 351 S N -0.650 115.040 115.700 -0.018 0.000 2.634 351 S HA 0.643 5.113 4.470 0.000 0.000 0.261 351 S C 1.392 175.934 174.600 -0.097 0.000 1.271 351 S CA -0.254 57.914 58.200 -0.052 0.000 0.985 351 S CB 0.795 63.959 63.200 -0.060 0.000 0.968 351 S HN 0.698 nan 8.310 nan 0.000 0.568 352 L N 0.830 121.963 121.223 -0.150 0.000 2.042 352 L HA -0.142 4.198 4.340 0.000 0.000 0.210 352 L C 3.083 179.881 176.870 -0.120 0.000 1.076 352 L CA 1.826 56.558 54.840 -0.179 0.000 0.749 352 L CB -1.356 40.561 42.059 -0.237 0.000 0.893 352 L HN 1.028 nan 8.230 nan 0.000 0.432 353 T N -3.362 111.069 114.554 -0.205 0.000 2.821 353 T HA -0.184 4.166 4.350 0.000 0.000 0.267 353 T C 1.558 176.255 174.700 -0.006 0.000 1.046 353 T CA 1.178 63.105 62.100 -0.287 0.000 1.139 353 T CB -0.307 68.263 68.868 -0.496 0.000 0.871 353 T HN 0.409 nan 8.240 nan 0.000 0.454 354 E N 1.164 121.348 120.200 -0.027 0.000 2.152 354 E HA -0.104 4.246 4.350 0.000 0.000 0.192 354 E C 2.568 179.173 176.600 0.008 0.000 0.983 354 E CA 0.852 57.257 56.400 0.010 0.000 0.818 354 E CB -0.171 29.518 29.700 -0.018 0.000 0.758 354 E HN 0.631 nan 8.360 nan 0.000 0.467 355 Q N -0.060 119.710 119.800 -0.049 0.000 2.046 355 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 355 Q C 1.773 177.718 176.000 -0.091 0.000 0.975 355 Q CA 1.383 57.117 55.803 -0.115 0.000 0.836 355 Q CB -0.125 28.469 28.738 -0.240 0.000 0.896 355 Q HN 0.402 nan 8.270 nan 0.000 0.428 356 Y N 0.625 120.957 120.300 0.053 0.000 2.293 356 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 356 Y C 2.285 178.252 175.900 0.110 0.000 1.137 356 Y CA 0.842 59.002 58.100 0.101 0.000 1.202 356 Y CB 0.198 38.762 38.460 0.173 0.000 0.990 356 Y HN 0.019 nan 8.280 nan 0.000 0.537 357 K N -0.135 120.429 120.400 0.274 0.000 2.026 357 K HA -0.189 4.131 4.320 0.000 0.000 0.208 357 K C 2.331 178.989 176.600 0.097 0.000 1.048 357 K CA 1.168 57.560 56.287 0.175 0.000 0.929 357 K CB -0.287 32.304 32.500 0.152 0.000 0.713 357 K HN 0.264 nan 8.250 nan 0.000 0.439 358 A N 1.032 123.893 122.820 0.068 0.000 1.930 358 A HA -0.113 4.207 4.320 0.000 0.000 0.217 358 A C 1.968 179.574 177.584 0.036 0.000 1.175 358 A CA 0.950 53.007 52.037 0.033 0.000 0.627 358 A CB -0.315 18.690 19.000 0.008 0.000 0.815 358 A HN 0.102 nan 8.150 nan 0.000 0.443 359 L N -0.748 120.506 121.223 0.053 0.000 2.017 359 L HA -0.136 4.204 4.340 0.000 0.000 0.208 359 L C 2.612 179.526 176.870 0.074 0.000 1.073 359 L CA 1.731 56.607 54.840 0.061 0.000 0.745 359 L CB -1.176 40.936 42.059 0.088 0.000 0.894 359 L HN 0.346 nan 8.230 nan 0.000 0.432 360 M N -0.811 118.849 119.600 0.100 0.000 2.175 360 M HA -0.079 4.401 4.480 0.000 0.000 0.264 360 M C 2.405 178.723 176.300 0.030 0.000 1.063 360 M CA 1.487 56.825 55.300 0.063 0.000 1.119 360 M CB -1.536 31.098 32.600 0.055 0.000 1.377 360 M HN 0.236 nan 8.290 nan 0.000 0.415 361 A N -0.207 122.630 122.820 0.029 0.000 2.024 361 A HA -0.155 4.165 4.320 0.000 0.000 0.220 361 A C 2.369 179.958 177.584 0.008 0.000 1.164 361 A CA 2.173 54.217 52.037 0.012 0.000 0.643 361 A CB -1.134 17.873 19.000 0.013 0.000 0.806 361 A HN 0.464 nan 8.150 nan 0.000 0.451 362 T N -0.026 114.536 114.554 0.013 0.000 2.788 362 T HA -0.099 4.251 4.350 0.000 0.000 0.268 362 T C 1.425 176.125 174.700 0.001 0.000 1.044 362 T CA 1.506 63.610 62.100 0.007 0.000 1.139 362 T CB -0.196 68.678 68.868 0.010 0.000 0.867 362 T HN 0.551 nan 8.240 nan 0.000 0.454 363 E N 0.081 120.282 120.200 0.002 0.000 2.476 363 E HA 0.199 4.549 4.350 0.000 0.000 0.191 363 E C 1.385 177.979 176.600 -0.010 0.000 1.064 363 E CA 0.291 56.687 56.400 -0.007 0.000 0.866 363 E CB 0.114 29.810 29.700 -0.008 0.000 0.952 363 E HN 0.567 nan 8.360 nan 0.000 0.492 364 G N 1.112 109.908 108.800 -0.007 0.000 2.143 364 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 364 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 364 G C 0.297 175.189 174.900 -0.013 0.000 0.991 364 G CA 0.376 45.470 45.100 -0.010 0.000 0.689 364 G HN 0.176 nan 8.290 nan 0.000 0.522 365 V N 0.875 120.782 119.914 -0.012 0.000 2.547 365 V HA 0.594 4.714 4.120 0.000 0.000 0.299 365 V C 0.228 176.307 176.094 -0.025 0.000 1.040 365 V CA -1.022 61.265 62.300 -0.021 0.000 0.913 365 V CB 1.940 33.750 31.823 -0.022 0.000 0.992 365 V HN 0.397 nan 8.190 nan 0.000 0.449 366 N N 4.535 123.211 118.700 -0.040 0.000 2.479 366 N HA 0.423 5.163 4.740 0.000 0.000 0.261 366 N C -1.238 174.221 175.510 -0.084 0.000 0.979 366 N CA -0.293 52.730 53.050 -0.045 0.000 0.930 366 N CB 1.681 40.145 38.487 -0.038 0.000 1.172 366 N HN 0.810 nan 8.380 nan 0.000 0.499 367 I N 2.261 122.772 120.570 -0.098 0.000 2.648 367 I HA 0.742 4.912 4.170 0.000 0.000 0.304 367 I C -1.183 174.814 176.117 -0.201 0.000 1.009 367 I CA -0.663 60.516 61.300 -0.202 0.000 1.114 367 I CB 1.824 39.672 38.000 -0.254 0.000 1.293 367 I HN 0.604 nan 8.210 nan 0.000 0.449 368 A N 6.021 128.643 122.820 -0.329 0.000 2.437 368 A HA 0.638 4.958 4.320 0.000 0.000 0.293 368 A C -1.692 175.689 177.584 -0.337 0.000 1.038 368 A CA -0.379 51.530 52.037 -0.212 0.000 0.708 368 A CB 0.750 19.686 19.000 -0.107 0.000 1.251 368 A HN 0.562 nan 8.150 nan 0.000 0.409 369 F N 1.859 121.779 119.950 -0.049 0.000 2.408 369 F HA 0.518 5.045 4.527 0.000 0.000 0.344 369 F C 1.470 177.253 175.800 -0.029 0.000 1.112 369 F CA 0.095 58.068 58.000 -0.046 0.000 1.096 369 F CB 1.961 40.944 39.000 -0.029 0.000 1.129 369 F HN 0.628 nan 8.300 nan 0.000 0.486 370 T N -1.496 113.130 114.554 0.120 0.000 2.849 370 T HA 0.163 4.513 4.350 0.000 0.000 0.284 370 T C 1.158 175.915 174.700 0.096 0.000 1.004 370 T CA -0.564 61.582 62.100 0.077 0.000 1.021 370 T CB 1.243 70.136 68.868 0.041 0.000 1.013 370 T HN 0.603 nan 8.240 nan 0.000 0.527 371 T N 1.366 115.958 114.554 0.063 0.000 2.720 371 T HA -0.138 4.212 4.350 0.000 0.000 0.268 371 T C 1.743 176.475 174.700 0.054 0.000 1.037 371 T CA 1.789 63.921 62.100 0.052 0.000 1.144 371 T CB -0.565 68.323 68.868 0.034 0.000 0.864 371 T HN 0.876 nan 8.240 nan 0.000 0.444 372 D N 1.966 122.397 120.400 0.052 0.000 2.117 372 D HA -0.079 4.561 4.640 0.000 0.000 0.197 372 D C 2.318 178.661 176.300 0.071 0.000 0.987 372 D CA 1.241 55.272 54.000 0.053 0.000 0.829 372 D CB -0.617 40.210 40.800 0.045 0.000 0.961 372 D HN 0.459 nan 8.370 nan 0.000 0.460 373 A N 1.399 124.276 122.820 0.093 0.000 1.865 373 A HA -0.115 4.205 4.320 0.000 0.000 0.217 373 A C 2.722 180.381 177.584 0.125 0.000 1.191 373 A CA 1.841 53.956 52.037 0.130 0.000 0.623 373 A CB -1.031 18.077 19.000 0.179 0.000 0.826 373 A HN 0.174 nan 8.150 nan 0.000 0.444 374 V N 0.401 120.380 119.914 0.108 0.000 2.282 374 V HA -0.327 3.793 4.120 0.000 0.000 0.249 374 V C 2.584 178.707 176.094 0.048 0.000 1.057 374 V CA 2.570 64.896 62.300 0.044 0.000 1.032 374 V CB -0.706 31.125 31.823 0.014 0.000 0.645 374 V HN 0.732 nan 8.190 nan 0.000 0.447 375 K N 0.022 120.455 120.400 0.056 0.000 2.097 375 K HA -0.218 4.102 4.320 0.000 0.000 0.206 375 K C 2.163 178.805 176.600 0.069 0.000 1.049 375 K CA 1.593 57.913 56.287 0.055 0.000 0.933 375 K CB -0.089 32.437 32.500 0.043 0.000 0.717 375 K HN 0.444 nan 8.250 nan 0.000 0.442 376 K N 0.239 120.683 120.400 0.074 0.000 2.116 376 K HA -0.020 4.300 4.320 0.000 0.000 0.203 376 K C 2.081 178.735 176.600 0.091 0.000 1.052 376 K CA 1.213 57.549 56.287 0.081 0.000 0.952 376 K CB -0.050 32.497 32.500 0.079 0.000 0.729 376 K HN 0.157 nan 8.250 nan 0.000 0.446 377 I N 1.317 121.937 120.570 0.083 0.000 2.208 377 I HA -0.289 3.881 4.170 0.000 0.000 0.245 377 I C 2.525 178.696 176.117 0.089 0.000 1.097 377 I CA 1.229 62.570 61.300 0.068 0.000 1.363 377 I CB -0.405 37.612 38.000 0.028 0.000 1.051 377 I HN 0.140 nan 8.210 nan 0.000 0.413 378 A N 0.263 123.151 122.820 0.114 0.000 1.930 378 A HA -0.204 4.116 4.320 0.000 0.000 0.217 378 A C 2.175 179.952 177.584 0.322 0.000 1.175 378 A CA 1.606 53.784 52.037 0.235 0.000 0.627 378 A CB -0.477 18.662 19.000 0.230 0.000 0.815 378 A HN 0.366 nan 8.150 nan 0.000 0.443 379 E N -0.138 120.184 120.200 0.203 0.000 2.051 379 E HA -0.051 4.299 4.350 0.000 0.000 0.192 379 E C 2.297 179.040 176.600 0.239 0.000 0.991 379 E CA 1.245 57.767 56.400 0.204 0.000 0.799 379 E CB -0.319 29.455 29.700 0.124 0.000 0.748 379 E HN 0.583 nan 8.360 nan 0.000 0.449 380 A N 1.086 124.011 122.820 0.176 0.000 1.865 380 A HA -0.187 4.133 4.320 0.000 0.000 0.217 380 A C 2.391 180.079 177.584 0.174 0.000 1.191 380 A CA 2.010 54.133 52.037 0.144 0.000 0.623 380 A CB -1.040 18.020 19.000 0.100 0.000 0.826 380 A HN 0.324 nan 8.150 nan 0.000 0.444 381 A N -1.220 121.726 122.820 0.210 0.000 1.865 381 A HA -0.145 4.175 4.320 0.000 0.000 0.217 381 A C 2.108 179.938 177.584 0.410 0.000 1.191 381 A CA 1.816 53.997 52.037 0.240 0.000 0.623 381 A CB -0.829 18.236 19.000 0.110 0.000 0.826 381 A HN 0.788 nan 8.150 nan 0.000 0.444 382 F N 0.138 120.342 119.950 0.423 0.000 2.293 382 F HA -0.077 4.450 4.527 0.000 0.000 0.300 382 F C 2.207 178.072 175.800 0.108 0.000 1.086 382 F CA 1.710 59.837 58.000 0.211 0.000 1.375 382 F CB -0.072 38.917 39.000 -0.018 0.000 1.045 382 F HN 0.156 nan 8.300 nan 0.000 0.516 383 R N 0.397 120.996 120.500 0.165 0.000 2.066 383 R HA -0.100 4.240 4.340 0.000 0.000 0.232 383 R C 2.407 178.690 176.300 -0.029 0.000 1.131 383 R CA 1.767 57.906 56.100 0.065 0.000 0.955 383 R CB -1.170 29.205 30.300 0.124 0.000 0.851 383 R HN 0.333 nan 8.270 nan 0.000 0.432 384 V N 0.561 120.482 119.914 0.011 0.000 2.719 384 V HA -0.066 4.054 4.120 0.000 0.000 0.252 384 V C 1.292 177.365 176.094 -0.035 0.000 1.065 384 V CA 1.793 64.092 62.300 -0.001 0.000 1.086 384 V CB -0.420 31.420 31.823 0.027 0.000 0.700 384 V HN 0.276 nan 8.190 nan 0.000 0.467 385 N N 0.754 119.419 118.700 -0.058 0.000 2.244 385 N HA -0.151 4.589 4.740 0.000 0.000 0.183 385 N C 1.824 177.235 175.510 -0.166 0.000 1.016 385 N CA 1.810 54.812 53.050 -0.079 0.000 0.866 385 N CB -0.142 38.314 38.487 -0.052 0.000 0.980 385 N HN 0.832 nan 8.380 nan 0.000 0.430 386 E N 0.935 120.971 120.200 -0.275 0.000 2.122 386 E HA -0.105 4.245 4.350 0.000 0.000 0.190 386 E C 1.584 178.112 176.600 -0.120 0.000 0.977 386 E CA 0.735 56.977 56.400 -0.263 0.000 0.820 386 E CB 0.149 29.610 29.700 -0.398 0.000 0.770 386 E HN 0.424 nan 8.360 nan 0.000 0.462 387 K N 0.056 120.409 120.400 -0.079 0.000 2.262 387 K HA 0.033 4.353 4.320 0.000 0.000 0.200 387 K C 1.547 178.135 176.600 -0.020 0.000 1.049 387 K CA 1.222 57.489 56.287 -0.034 0.000 0.979 387 K CB 0.258 32.750 32.500 -0.014 0.000 0.773 387 K HN 0.116 nan 8.250 nan 0.000 0.474 388 T N -1.449 113.091 114.554 -0.023 0.000 1.701 388 T HA 0.159 4.510 4.350 0.000 0.000 0.180 388 T C -0.488 174.205 174.700 -0.012 0.000 0.686 388 T CA -0.544 61.551 62.100 -0.009 0.000 1.314 388 T CB 0.089 68.958 68.868 0.001 0.000 3.356 388 T HN 0.050 nan 8.240 nan 0.000 0.410 389 E N 1.984 122.181 120.200 -0.005 0.000 2.174 389 E HA 0.355 4.705 4.350 0.000 0.000 0.282 389 E C -0.827 175.771 176.600 -0.003 0.000 0.992 389 E CA -0.524 55.875 56.400 -0.003 0.000 0.803 389 E CB 0.657 30.359 29.700 0.004 0.000 1.090 389 E HN 0.495 nan 8.360 nan 0.000 0.396 390 N N 5.055 123.752 118.700 -0.005 0.000 2.415 390 N HA 0.093 4.833 4.740 0.000 0.000 0.246 390 N C 0.161 175.691 175.510 0.033 0.000 1.078 390 N CA -0.126 52.925 53.050 0.002 0.000 0.942 390 N CB 0.338 38.815 38.487 -0.016 0.000 1.140 390 N HN 0.663 nan 8.380 nan 0.000 0.501 391 I N 0.688 121.290 120.570 0.054 0.000 3.941 391 I HA 0.403 4.573 4.170 0.000 0.000 0.335 391 I C 0.977 177.154 176.117 0.100 0.000 1.402 391 I CA -0.499 60.838 61.300 0.062 0.000 1.112 391 I CB -0.245 37.782 38.000 0.045 0.000 1.043 391 I HN 0.454 nan 8.210 nan 0.000 0.395 392 G N 2.088 110.979 108.800 0.152 0.000 2.569 392 G HA2 -0.349 3.611 3.960 0.000 0.000 0.259 392 G HA3 -0.349 3.611 3.960 0.000 0.000 0.259 392 G C 0.778 175.847 174.900 0.281 0.000 1.263 392 G CA 0.370 45.614 45.100 0.239 0.000 0.928 392 G HN 0.703 nan 8.290 nan 0.000 0.572 393 A N -0.754 122.213 122.820 0.245 0.000 2.234 393 A HA 0.037 4.357 4.320 0.000 0.000 0.216 393 A C 2.361 179.961 177.584 0.027 0.000 1.167 393 A CA 2.227 54.292 52.037 0.047 0.000 0.698 393 A CB -0.344 18.720 19.000 0.107 0.000 0.779 393 A HN 0.567 nan 8.150 nan 0.000 0.475 394 R N -0.275 120.275 120.500 0.084 0.000 2.115 394 R HA -0.073 4.267 4.340 0.000 0.000 0.230 394 R C 2.105 178.470 176.300 0.107 0.000 1.111 394 R CA 1.291 57.451 56.100 0.099 0.000 0.976 394 R CB -0.486 29.823 30.300 0.015 0.000 0.870 394 R HN 0.518 nan 8.270 nan 0.000 0.445 395 R N 0.970 121.494 120.500 0.040 0.000 2.139 395 R HA -0.063 4.277 4.340 0.000 0.000 0.243 395 R C 2.146 178.421 176.300 -0.043 0.000 1.145 395 R CA 1.218 57.329 56.100 0.018 0.000 0.976 395 R CB -0.725 29.607 30.300 0.052 0.000 0.866 395 R HN 0.228 nan 8.270 nan 0.000 0.449 396 L N -0.753 120.367 121.223 -0.171 0.000 2.046 396 L HA -0.234 4.106 4.340 0.000 0.000 0.208 396 L C 2.359 179.149 176.870 -0.134 0.000 1.077 396 L CA 1.579 56.273 54.840 -0.243 0.000 0.747 396 L CB -0.700 41.116 42.059 -0.406 0.000 0.896 396 L HN 0.414 nan 8.230 nan 0.000 0.432 397 H N -0.869 118.163 119.070 -0.063 0.000 2.353 397 H HA -0.131 4.425 4.556 0.000 0.000 0.300 397 H C 2.324 177.667 175.328 0.026 0.000 1.090 397 H CA 1.859 57.907 56.048 -0.000 0.000 1.327 397 H CB -0.190 29.569 29.762 -0.006 0.000 1.383 397 H HN 0.325 nan 8.280 nan 0.000 0.508 398 T N 0.814 115.448 114.554 0.134 0.000 2.708 398 T HA -0.100 4.250 4.350 0.000 0.000 0.266 398 T C 2.432 177.168 174.700 0.060 0.000 1.037 398 T CA 1.190 63.341 62.100 0.085 0.000 1.146 398 T CB -0.375 68.529 68.868 0.060 0.000 0.865 398 T HN 0.066 nan 8.240 nan 0.000 0.435 399 V N 1.581 121.518 119.914 0.037 0.000 2.307 399 V HA -0.143 3.977 4.120 0.000 0.000 0.245 399 V C 2.614 178.725 176.094 0.028 0.000 1.045 399 V CA 1.285 63.602 62.300 0.028 0.000 1.024 399 V CB -0.510 31.322 31.823 0.016 0.000 0.651 399 V HN 0.421 nan 8.190 nan 0.000 0.449 400 M N -0.372 119.240 119.600 0.021 0.000 2.108 400 M HA -0.182 4.298 4.480 0.000 0.000 0.261 400 M C 2.243 178.550 176.300 0.011 0.000 1.066 400 M CA 1.798 57.111 55.300 0.022 0.000 1.107 400 M CB -1.188 31.469 32.600 0.095 0.000 1.356 400 M HN 0.393 nan 8.290 nan 0.000 0.406 401 E N 0.315 120.565 120.200 0.083 0.000 2.110 401 E HA -0.185 4.165 4.350 0.000 0.000 0.193 401 E C 2.036 178.660 176.600 0.040 0.000 0.988 401 E CA 1.476 57.929 56.400 0.090 0.000 0.804 401 E CB -0.239 29.539 29.700 0.130 0.000 0.745 401 E HN 0.379 nan 8.360 nan 0.000 0.458 402 R N -0.619 119.903 120.500 0.037 0.000 2.148 402 R HA -0.050 4.290 4.340 0.000 0.000 0.227 402 R C 2.219 178.531 176.300 0.019 0.000 1.103 402 R CA 1.074 57.190 56.100 0.026 0.000 0.983 402 R CB -0.175 30.141 30.300 0.028 0.000 0.874 402 R HN 0.315 nan 8.270 nan 0.000 0.451 403 L N -0.661 120.574 121.223 0.020 0.000 2.168 403 L HA 0.102 4.442 4.340 0.000 0.000 0.203 403 L C 1.283 178.178 176.870 0.041 0.000 1.078 403 L CA 1.333 56.200 54.840 0.045 0.000 0.780 403 L CB 0.024 42.127 42.059 0.073 0.000 0.939 403 L HN 0.095 nan 8.230 nan 0.000 0.451 404 M N -0.118 119.439 119.600 -0.070 0.000 2.568 404 M HA 0.005 4.485 4.480 0.000 0.000 0.226 404 M C 1.225 177.503 176.300 -0.037 0.000 1.148 404 M CA 0.353 55.567 55.300 -0.143 0.000 1.007 404 M CB -1.151 31.108 32.600 -0.568 0.000 1.651 404 M HN 0.342 nan 8.290 nan 0.000 0.488 405 D N 1.821 122.227 120.400 0.010 0.000 2.108 405 D HA -0.204 4.436 4.640 0.000 0.000 0.190 405 D C 1.443 177.788 176.300 0.074 0.000 0.995 405 D CA 1.715 55.738 54.000 0.039 0.000 0.834 405 D CB 0.463 41.273 40.800 0.017 0.000 0.967 405 D HN 0.226 nan 8.370 nan 0.000 0.446 406 K N 0.660 121.101 120.400 0.068 0.000 2.002 406 K HA -0.036 4.284 4.320 0.000 0.000 0.209 406 K C 2.278 178.969 176.600 0.151 0.000 1.048 406 K CA 0.680 57.028 56.287 0.101 0.000 0.930 406 K CB -0.597 31.941 32.500 0.063 0.000 0.714 406 K HN 0.292 nan 8.250 nan 0.000 0.438 407 I N 0.603 121.249 120.570 0.127 0.000 2.286 407 I HA -0.278 3.892 4.170 0.000 0.000 0.248 407 I C 2.388 178.558 176.117 0.088 0.000 1.115 407 I CA 1.189 62.546 61.300 0.095 0.000 1.392 407 I CB -0.421 37.605 38.000 0.042 0.000 1.065 407 I HN 0.178 nan 8.210 nan 0.000 0.418 408 S N 0.569 116.327 115.700 0.097 0.000 2.400 408 S HA -0.218 4.252 4.470 0.000 0.000 0.232 408 S C 1.935 176.618 174.600 0.138 0.000 1.025 408 S CA 1.412 59.682 58.200 0.116 0.000 0.993 408 S CB -0.328 62.952 63.200 0.134 0.000 0.808 408 S HN 0.460 nan 8.310 nan 0.000 0.478 409 F N 1.520 121.488 119.950 0.031 0.000 2.219 409 F HA 0.211 4.738 4.527 0.000 0.000 0.294 409 F C 2.226 178.039 175.800 0.022 0.000 1.086 409 F CA 1.288 59.304 58.000 0.026 0.000 1.330 409 F CB -0.252 38.761 39.000 0.021 0.000 1.047 409 F HN 0.119 nan 8.300 nan 0.000 0.495 410 S N 0.381 116.141 115.700 0.100 0.000 2.575 410 S HA 0.213 4.683 4.470 0.000 0.000 0.215 410 S C 2.014 176.593 174.600 -0.035 0.000 0.966 410 S CA 0.379 58.581 58.200 0.003 0.000 0.911 410 S CB -0.277 62.993 63.200 0.117 0.000 0.780 410 S HN 0.457 nan 8.310 nan 0.000 0.514 411 A N 1.863 124.665 122.820 -0.031 0.000 1.948 411 A HA -0.147 4.173 4.320 0.000 0.000 0.220 411 A C 2.223 179.781 177.584 -0.044 0.000 1.177 411 A CA 2.054 54.076 52.037 -0.024 0.000 0.636 411 A CB -0.844 18.153 19.000 -0.006 0.000 0.815 411 A HN 0.478 nan 8.150 nan 0.000 0.449 412 S N 0.074 115.725 115.700 -0.080 0.000 2.423 412 S HA -0.090 4.380 4.470 0.000 0.000 0.231 412 S C 0.923 175.487 174.600 -0.061 0.000 1.014 412 S CA 1.228 59.383 58.200 -0.076 0.000 0.965 412 S CB -0.235 62.899 63.200 -0.111 0.000 0.785 412 S HN 0.646 nan 8.310 nan 0.000 0.495 413 D N 0.666 121.030 120.400 -0.061 0.000 2.349 413 D HA 0.185 4.825 4.640 0.000 0.000 0.214 413 D C 0.666 176.955 176.300 -0.018 0.000 1.063 413 D CA 0.369 54.347 54.000 -0.037 0.000 0.847 413 D CB 0.082 40.863 40.800 -0.032 0.000 0.933 413 D HN 0.435 nan 8.370 nan 0.000 0.513 414 M N 0.102 119.691 119.600 -0.018 0.000 2.589 414 M HA 0.085 4.565 4.480 0.000 0.000 0.344 414 M C 0.417 176.708 176.300 -0.015 0.000 1.168 414 M CA -0.484 54.810 55.300 -0.011 0.000 0.956 414 M CB 0.505 33.102 32.600 -0.005 0.000 1.370 414 M HN -0.198 nan 8.290 nan 0.000 0.518 415 N N 1.689 120.378 118.700 -0.017 0.000 2.353 415 N HA -0.042 4.698 4.740 0.000 0.000 0.248 415 N C 1.122 176.623 175.510 -0.014 0.000 1.240 415 N CA 2.222 55.262 53.050 -0.016 0.000 0.862 415 N CB 0.828 39.306 38.487 -0.016 0.000 1.086 415 N HN 0.566 nan 8.380 nan 0.000 0.453 416 G N 2.029 110.820 108.800 -0.015 0.000 2.284 416 G HA2 -0.278 3.682 3.960 0.000 0.000 0.247 416 G HA3 -0.278 3.682 3.960 0.000 0.000 0.247 416 G C 0.134 175.024 174.900 -0.017 0.000 1.012 416 G CA 0.480 45.571 45.100 -0.014 0.000 0.618 416 G HN 0.691 nan 8.290 nan 0.000 0.521 417 Q N 0.540 120.329 119.800 -0.018 0.000 2.407 417 Q HA 0.554 4.894 4.340 0.000 0.000 0.214 417 Q C 0.396 176.376 176.000 -0.033 0.000 1.043 417 Q CA 0.544 56.334 55.803 -0.022 0.000 0.983 417 Q CB 0.890 29.617 28.738 -0.019 0.000 1.211 417 Q HN 0.601 nan 8.270 nan 0.000 0.564 418 T N -2.589 111.940 114.554 -0.041 0.000 2.921 418 T HA 0.590 4.940 4.350 0.000 0.000 0.297 418 T C -0.854 173.796 174.700 -0.082 0.000 1.013 418 T CA -0.792 61.272 62.100 -0.060 0.000 0.990 418 T CB 1.059 69.894 68.868 -0.054 0.000 1.023 418 T HN 0.267 nan 8.240 nan 0.000 0.447 419 V N 3.854 123.691 119.914 -0.127 0.000 2.459 419 V HA 0.551 4.671 4.120 0.000 0.000 0.295 419 V C -0.095 175.841 176.094 -0.264 0.000 1.029 419 V CA -1.015 61.174 62.300 -0.185 0.000 0.874 419 V CB 1.672 33.361 31.823 -0.224 0.000 0.985 419 V HN 0.935 nan 8.190 nan 0.000 0.438 420 N N 4.026 122.573 118.700 -0.255 0.000 2.501 420 N HA 0.467 5.207 4.740 0.000 0.000 0.245 420 N C -0.770 174.516 175.510 -0.373 0.000 0.974 420 N CA -0.292 52.599 53.050 -0.264 0.000 0.941 420 N CB 1.486 39.891 38.487 -0.138 0.000 1.122 420 N HN 0.616 nan 8.380 nan 0.000 0.507 421 I N 3.367 123.625 120.570 -0.519 0.000 2.294 421 I HA 0.065 4.235 4.170 0.000 0.000 0.295 421 I C 0.154 176.163 176.117 -0.179 0.000 1.098 421 I CA -0.509 60.468 61.300 -0.538 0.000 1.277 421 I CB 0.167 37.702 38.000 -0.775 0.000 1.434 421 I HN 0.448 nan 8.210 nan 0.000 0.498 422 D N 4.873 125.248 120.400 -0.041 0.000 2.592 422 D HA 0.476 5.116 4.640 0.000 0.000 0.259 422 D C 1.026 177.384 176.300 0.097 0.000 1.144 422 D CA -0.667 53.355 54.000 0.037 0.000 1.080 422 D CB 0.835 41.651 40.800 0.027 0.000 1.225 422 D HN 0.286 nan 8.370 nan 0.000 0.619 423 A N 0.201 123.068 122.820 0.079 0.000 1.869 423 A HA -0.112 4.208 4.320 0.000 0.000 0.218 423 A C 2.187 179.823 177.584 0.087 0.000 1.203 423 A CA 3.470 55.555 52.037 0.080 0.000 0.638 423 A CB -1.605 17.429 19.000 0.056 0.000 0.831 423 A HN 0.757 nan 8.150 nan 0.000 0.450 424 A N -1.909 120.959 122.820 0.079 0.000 1.883 424 A HA -0.169 4.151 4.320 0.000 0.000 0.217 424 A C 2.172 179.804 177.584 0.081 0.000 1.186 424 A CA 1.878 53.953 52.037 0.065 0.000 0.624 424 A CB -0.962 18.069 19.000 0.051 0.000 0.822 424 A HN 0.760 nan 8.150 nan 0.000 0.444 425 Y N 0.526 120.823 120.300 -0.004 0.000 2.151 425 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 425 Y C 2.449 178.350 175.900 0.002 0.000 1.166 425 Y CA 2.052 60.145 58.100 -0.011 0.000 1.163 425 Y CB -0.286 38.156 38.460 -0.030 0.000 0.974 425 Y HN 0.083 nan 8.280 nan 0.000 0.511 426 V N -0.207 119.850 119.914 0.238 0.000 2.358 426 V HA -0.292 3.828 4.120 0.000 0.000 0.246 426 V C 2.560 178.694 176.094 0.068 0.000 1.047 426 V CA 1.690 64.087 62.300 0.162 0.000 1.035 426 V CB -1.398 30.517 31.823 0.153 0.000 0.658 426 V HN 0.538 nan 8.190 nan 0.000 0.452 427 A N -0.281 122.568 122.820 0.048 0.000 2.015 427 A HA -0.246 4.074 4.320 0.000 0.000 0.219 427 A C 2.158 179.735 177.584 -0.012 0.000 1.163 427 A CA 1.751 53.802 52.037 0.022 0.000 0.646 427 A CB -0.444 18.570 19.000 0.023 0.000 0.806 427 A HN 0.652 nan 8.150 nan 0.000 0.448 428 D N 0.077 120.447 120.400 -0.050 0.000 2.144 428 D HA -0.002 4.638 4.640 0.000 0.000 0.207 428 D C 2.113 178.350 176.300 -0.105 0.000 0.970 428 D CA 1.250 55.193 54.000 -0.094 0.000 0.853 428 D CB -0.181 40.523 40.800 -0.161 0.000 1.007 428 D HN 0.264 nan 8.370 nan 0.000 0.469 429 A N 1.306 124.044 122.820 -0.137 0.000 1.883 429 A HA -0.075 4.245 4.320 0.000 0.000 0.217 429 A C 2.265 179.829 177.584 -0.033 0.000 1.186 429 A CA 0.873 52.849 52.037 -0.102 0.000 0.624 429 A CB -0.826 18.133 19.000 -0.069 0.000 0.822 429 A HN 0.387 nan 8.150 nan 0.000 0.444 430 L N 0.481 121.702 121.223 -0.003 0.000 2.862 430 L HA 0.207 4.547 4.340 0.000 0.000 0.240 430 L C 1.694 178.568 176.870 0.006 0.000 1.283 430 L CA -0.203 54.645 54.840 0.013 0.000 1.117 430 L CB -1.508 40.572 42.059 0.036 0.000 1.444 430 L HN 0.598 nan 8.230 nan 0.000 0.456 431 G N 2.300 111.094 108.800 -0.010 0.000 2.557 431 G HA2 -0.313 3.647 3.960 0.000 0.000 0.734 431 G HA3 -0.313 3.647 3.960 0.000 0.000 0.734 431 G C 0.143 175.043 174.900 0.001 0.000 1.327 431 G CA 0.636 45.730 45.100 -0.010 0.000 0.910 431 G HN 0.669 nan 8.290 nan 0.000 0.553 432 E N -1.131 119.070 120.200 0.003 0.000 2.275 432 E HA 0.466 4.816 4.350 0.000 0.000 0.270 432 E C 0.072 176.678 176.600 0.011 0.000 0.882 432 E CA -0.758 55.647 56.400 0.009 0.000 0.758 432 E CB 2.108 31.811 29.700 0.005 0.000 1.195 432 E HN 2.060 nan 8.360 nan 0.000 0.419 433 V N 0.718 120.642 119.914 0.018 0.000 4.451 433 V HA -0.302 3.818 4.120 0.000 0.000 0.475 433 V C 1.189 177.292 176.094 0.015 0.000 0.684 433 V CA 0.714 63.025 62.300 0.019 0.000 1.843 433 V CB -2.156 29.676 31.823 0.016 0.000 2.191 433 V HN 0.821 nan 8.190 nan 0.000 0.499 434 V N 1.657 121.582 119.914 0.019 0.000 2.366 434 V HA -0.311 3.809 4.120 0.000 0.000 0.234 434 V C 1.342 177.443 176.094 0.012 0.000 0.984 434 V CA 2.749 65.059 62.300 0.016 0.000 1.103 434 V CB -0.391 31.442 31.823 0.017 0.000 0.816 434 V HN 1.471 nan 8.190 nan 0.000 0.512 435 E N 0.037 120.243 120.200 0.011 0.000 2.558 435 E HA 0.229 4.579 4.350 0.000 0.000 0.345 435 E C -0.291 176.314 176.600 0.008 0.000 0.928 435 E CA 0.302 56.707 56.400 0.008 0.000 0.774 435 E CB 0.596 30.301 29.700 0.008 0.000 1.462 435 E HN 0.762 nan 8.360 nan 0.000 0.387 436 N N 2.539 121.243 118.700 0.006 0.000 1.673 436 N HA -0.331 4.409 4.740 0.000 0.000 0.120 436 N C 0.137 175.652 175.510 0.008 0.000 0.843 436 N CA 1.272 54.324 53.050 0.004 0.000 0.859 436 N CB -0.478 38.010 38.487 0.001 0.000 0.883 436 N HN 0.567 nan 8.380 nan 0.000 0.676 437 E N 0.212 120.417 120.200 0.009 0.000 2.286 437 E HA -0.007 4.343 4.350 0.000 0.000 0.111 437 E C -1.590 175.020 176.600 0.016 0.000 0.783 437 E CA 0.299 56.708 56.400 0.015 0.000 1.384 437 E CB -0.252 29.456 29.700 0.012 0.000 1.428 437 E HN 0.550 nan 8.360 nan 0.000 0.513 438 D N 0.631 121.035 120.400 0.006 0.000 2.515 438 D HA -0.013 4.627 4.640 0.000 0.000 0.230 438 D C 0.893 177.203 176.300 0.015 0.000 1.181 438 D CA 0.459 54.453 54.000 -0.011 0.000 0.875 438 D CB 1.531 42.311 40.800 -0.033 0.000 1.213 438 D HN 0.219 nan 8.370 nan 0.000 0.478 439 L N 0.587 121.802 121.223 -0.014 0.000 5.628 439 L HA -0.111 4.229 4.340 0.000 0.000 0.576 439 L C 1.511 178.394 176.870 0.021 0.000 0.620 439 L CA 0.965 55.850 54.840 0.075 0.000 2.455 439 L CB -1.112 41.024 42.059 0.129 0.000 2.059 439 L HN 0.579 nan 8.230 nan 0.000 0.569 440 S N -0.688 114.981 115.700 -0.052 0.000 2.607 440 S HA -0.072 4.398 4.470 0.000 0.000 0.224 440 S C 1.797 176.307 174.600 -0.150 0.000 0.969 440 S CA 0.794 58.963 58.200 -0.052 0.000 0.927 440 S CB -0.506 62.670 63.200 -0.039 0.000 0.772 440 S HN 0.514 nan 8.310 nan 0.000 0.533 441 R N 0.145 120.428 120.500 -0.361 0.000 2.189 441 R HA 0.004 4.344 4.340 0.000 0.000 0.223 441 R C 0.588 176.581 176.300 -0.513 0.000 1.092 441 R CA 1.331 57.119 56.100 -0.519 0.000 0.989 441 R CB -0.228 29.598 30.300 -0.789 0.000 0.876 441 R HN 0.567 nan 8.270 nan 0.000 0.457 442 F N -0.172 119.779 119.950 0.002 0.000 2.749 442 F HA 0.298 4.825 4.527 0.000 0.000 0.300 442 F C 0.676 176.478 175.800 0.003 0.000 1.103 442 F CA -0.341 57.661 58.000 0.002 0.000 1.342 442 F CB 0.210 39.212 39.000 0.002 0.000 1.098 442 F HN -0.166 nan 8.300 nan 0.000 0.586 443 I N 1.066 121.705 120.570 0.115 0.000 2.532 443 I HA 0.205 4.375 4.170 0.000 0.000 0.292 443 I C 0.069 176.210 176.117 0.040 0.000 1.014 443 I CA -0.643 60.703 61.300 0.077 0.000 1.340 443 I CB 1.564 39.598 38.000 0.056 0.000 1.422 443 I HN 0.006 nan 8.210 nan 0.000 0.528 444 L N 0.000 121.246 121.223 0.038 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.854 54.840 0.024 0.000 0.813 444 L CB 0.000 42.074 42.059 0.026 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502