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_C 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 0.000 174.565 174.600 -0.058 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.301 63.200 0.168 0.000 0.593 3 E N 2.009 122.122 120.200 -0.145 0.000 2.312 3 E HA 0.552 4.902 4.350 -0.000 0.000 0.259 3 E C -0.417 176.015 176.600 -0.281 0.000 1.122 3 E CA -0.144 56.153 56.400 -0.172 0.000 0.922 3 E CB 0.433 30.067 29.700 -0.110 0.000 1.109 3 E HN 0.351 nan 8.360 nan 0.000 0.442 4 M N 0.744 120.232 119.600 -0.186 0.000 2.202 4 M HA 0.216 4.696 4.480 -0.000 0.000 0.316 4 M C 0.546 176.717 176.300 -0.216 0.000 1.138 4 M CA -0.411 54.785 55.300 -0.174 0.000 1.151 4 M CB 0.899 33.440 32.600 -0.098 0.000 1.422 4 M HN 0.641 nan 8.290 nan 0.000 0.471 5 T N -2.160 112.285 114.554 -0.181 0.000 2.912 5 T HA 0.369 4.719 4.350 -0.000 0.000 0.280 5 T C -2.244 172.404 174.700 -0.087 0.000 0.989 5 T CA -1.836 60.167 62.100 -0.162 0.000 0.995 5 T CB 1.212 69.992 68.868 -0.146 0.000 1.077 5 T HN 0.321 nan 8.240 nan 0.000 0.531 6 P HA -0.062 nan 4.420 nan 0.000 0.215 6 P C 1.708 178.992 177.300 -0.027 0.000 1.157 6 P CA 1.081 64.165 63.100 -0.026 0.000 0.874 6 P CB 0.041 31.736 31.700 -0.009 0.000 0.790 7 R N 0.013 120.493 120.500 -0.032 0.000 2.091 7 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 7 R C 2.197 178.477 176.300 -0.033 0.000 1.136 7 R CA 1.709 57.792 56.100 -0.028 0.000 0.959 7 R CB -0.392 29.890 30.300 -0.030 0.000 0.856 7 R HN 0.288 nan 8.270 nan 0.000 0.437 8 E N -0.169 120.004 120.200 -0.045 0.000 2.106 8 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 8 E C 2.010 178.587 176.600 -0.039 0.000 0.984 8 E CA 1.118 57.491 56.400 -0.046 0.000 0.806 8 E CB -0.058 29.604 29.700 -0.063 0.000 0.750 8 E HN 0.412 nan 8.360 nan 0.000 0.458 9 I N 0.886 121.434 120.570 -0.038 0.000 2.252 9 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 9 I C 2.307 178.414 176.117 -0.017 0.000 1.102 9 I CA 0.674 61.958 61.300 -0.027 0.000 1.385 9 I CB -0.090 37.897 38.000 -0.021 0.000 1.064 9 I HN -0.031 nan 8.210 nan 0.000 0.414 10 V N 0.067 119.972 119.914 -0.015 0.000 2.490 10 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 10 V C 2.428 178.512 176.094 -0.016 0.000 1.061 10 V CA 1.990 64.284 62.300 -0.009 0.000 1.064 10 V CB -0.433 31.386 31.823 -0.007 0.000 0.670 10 V HN 0.371 nan 8.190 nan 0.000 0.461 11 S N -0.810 114.876 115.700 -0.023 0.000 2.436 11 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 11 S C 1.961 176.535 174.600 -0.042 0.000 1.014 11 S CA 0.909 59.090 58.200 -0.031 0.000 0.950 11 S CB -0.121 63.062 63.200 -0.029 0.000 0.784 11 S HN 0.549 nan 8.310 nan 0.000 0.504 12 E N 1.570 121.751 120.200 -0.032 0.000 2.106 12 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 12 E C 1.814 178.412 176.600 -0.005 0.000 0.984 12 E CA 0.718 57.100 56.400 -0.029 0.000 0.806 12 E CB -0.264 29.428 29.700 -0.013 0.000 0.750 12 E HN 0.418 nan 8.360 nan 0.000 0.458 13 L N 0.545 121.771 121.223 0.005 0.000 2.109 13 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 13 L C 1.580 178.453 176.870 0.005 0.000 1.086 13 L CA 0.947 55.806 54.840 0.031 0.000 0.760 13 L CB -0.255 41.811 42.059 0.013 0.000 0.910 13 L HN 0.070 nan 8.230 nan 0.000 0.437 14 D N -0.072 120.309 120.400 -0.032 0.000 2.311 14 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 14 D C 2.045 178.277 176.300 -0.114 0.000 0.972 14 D CA 0.973 54.944 54.000 -0.048 0.000 0.887 14 D CB -0.026 40.750 40.800 -0.040 0.000 0.915 14 D HN 0.456 nan 8.370 nan 0.000 0.497 15 Q N -1.004 118.659 119.800 -0.227 0.000 2.435 15 Q HA -0.066 4.273 4.340 -0.000 0.000 0.207 15 Q C 0.871 176.445 176.000 -0.711 0.000 0.956 15 Q CA 0.782 56.273 55.803 -0.519 0.000 0.917 15 Q CB 0.219 28.455 28.738 -0.837 0.000 0.997 15 Q HN 0.511 nan 8.270 nan 0.000 0.497 16 H N -2.235 116.751 119.070 -0.141 0.000 3.266 16 H HA 0.235 4.791 4.556 -0.000 0.000 0.246 16 H C -0.546 174.758 175.328 -0.041 0.000 0.998 16 H CA -0.223 55.771 56.048 -0.090 0.000 1.152 16 H CB 1.149 30.850 29.762 -0.102 0.000 1.466 16 H HN -0.042 nan 8.280 nan 0.000 0.481 17 I N 1.728 122.335 120.570 0.063 0.000 2.530 17 I HA 0.204 4.374 4.170 -0.000 0.000 0.297 17 I C -0.756 175.378 176.117 0.029 0.000 1.011 17 I CA -0.686 60.644 61.300 0.049 0.000 1.107 17 I CB 2.035 40.061 38.000 0.044 0.000 1.285 17 I HN 0.021 nan 8.210 nan 0.000 0.436 18 I N 4.193 124.787 120.570 0.040 0.000 2.437 18 I HA 0.634 4.804 4.170 -0.000 0.000 0.298 18 I C 0.935 177.072 176.117 0.033 0.000 0.984 18 I CA -0.159 61.160 61.300 0.032 0.000 1.214 18 I CB 0.505 38.531 38.000 0.044 0.000 1.365 18 I HN 0.813 nan 8.210 nan 0.000 0.469 19 G N 5.670 114.483 108.800 0.021 0.000 2.601 19 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 19 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 19 G C -0.246 174.670 174.900 0.026 0.000 1.294 19 G CA -0.089 45.023 45.100 0.020 0.000 0.912 19 G HN 0.717 nan 8.290 nan 0.000 0.574 20 Q N -3.178 116.640 119.800 0.029 0.000 2.460 20 Q HA -0.223 4.117 4.340 -0.000 0.000 0.311 20 Q C 1.577 177.596 176.000 0.032 0.000 1.396 20 Q CA 1.941 57.766 55.803 0.037 0.000 0.838 20 Q CB -2.222 26.544 28.738 0.048 0.000 1.140 20 Q HN 2.145 nan 8.270 nan 0.000 0.415 21 A N 0.196 123.031 122.820 0.024 0.000 1.873 21 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 21 A C 1.661 179.259 177.584 0.024 0.000 1.186 21 A CA 1.672 53.721 52.037 0.020 0.000 0.616 21 A CB -0.047 18.961 19.000 0.014 0.000 0.823 21 A HN 0.423 nan 8.150 nan 0.000 0.442 22 D N 0.291 120.707 120.400 0.027 0.000 2.104 22 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 22 D C 2.245 178.568 176.300 0.038 0.000 0.994 22 D CA 1.715 55.733 54.000 0.030 0.000 0.830 22 D CB -0.569 40.248 40.800 0.030 0.000 0.959 22 D HN 0.421 nan 8.370 nan 0.000 0.452 23 A N 1.112 123.960 122.820 0.047 0.000 1.940 23 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 23 A C 2.072 179.688 177.584 0.054 0.000 1.176 23 A CA 1.578 53.651 52.037 0.061 0.000 0.631 23 A CB -0.413 18.632 19.000 0.075 0.000 0.814 23 A HN 0.165 nan 8.150 nan 0.000 0.446 24 K N -0.714 119.711 120.400 0.042 0.000 2.057 24 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 24 K C 2.334 178.951 176.600 0.029 0.000 1.049 24 K CA 1.474 57.780 56.287 0.032 0.000 0.931 24 K CB -0.183 32.331 32.500 0.022 0.000 0.714 24 K HN 0.414 nan 8.250 nan 0.000 0.440 25 R N 0.365 120.881 120.500 0.028 0.000 2.066 25 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 25 R C 2.434 178.753 176.300 0.033 0.000 1.131 25 R CA 1.202 57.317 56.100 0.025 0.000 0.955 25 R CB -0.363 29.951 30.300 0.022 0.000 0.851 25 R HN 0.173 nan 8.270 nan 0.000 0.432 26 A N 1.032 123.876 122.820 0.040 0.000 1.908 26 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 26 A C 2.343 179.959 177.584 0.054 0.000 1.181 26 A CA 1.970 54.035 52.037 0.047 0.000 0.627 26 A CB -0.744 18.287 19.000 0.052 0.000 0.818 26 A HN 0.286 nan 8.150 nan 0.000 0.445 27 V N -2.925 117.023 119.914 0.058 0.000 2.719 27 V HA 0.126 4.246 4.120 -0.000 0.000 0.252 27 V C 2.413 178.537 176.094 0.049 0.000 1.065 27 V CA 1.541 63.878 62.300 0.063 0.000 1.086 27 V CB -1.168 30.696 31.823 0.069 0.000 0.700 27 V HN 0.497 nan 8.190 nan 0.000 0.467 28 A N 0.867 123.709 122.820 0.037 0.000 1.898 28 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 28 A C 2.184 179.789 177.584 0.034 0.000 1.181 28 A CA 1.980 54.032 52.037 0.026 0.000 0.620 28 A CB -0.590 18.418 19.000 0.014 0.000 0.819 28 A HN 0.551 nan 8.150 nan 0.000 0.442 29 I N -0.251 120.343 120.570 0.040 0.000 2.142 29 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 29 I C 2.997 179.151 176.117 0.062 0.000 1.078 29 I CA 1.065 62.394 61.300 0.049 0.000 1.343 29 I CB -0.347 37.680 38.000 0.046 0.000 1.046 29 I HN 0.349 nan 8.210 nan 0.000 0.405 30 A N 0.506 123.363 122.820 0.062 0.000 1.948 30 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 30 A C 2.235 179.864 177.584 0.074 0.000 1.177 30 A CA 1.751 53.831 52.037 0.070 0.000 0.636 30 A CB -0.777 18.267 19.000 0.073 0.000 0.815 30 A HN 0.415 nan 8.150 nan 0.000 0.449 31 L N -0.842 120.421 121.223 0.067 0.000 2.109 31 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 31 L C 2.309 179.237 176.870 0.096 0.000 1.086 31 L CA 2.067 56.948 54.840 0.069 0.000 0.760 31 L CB -0.572 41.516 42.059 0.048 0.000 0.910 31 L HN 0.331 nan 8.230 nan 0.000 0.437 32 R N 0.316 120.872 120.500 0.093 0.000 2.096 32 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 32 R C 1.965 178.396 176.300 0.218 0.000 1.127 32 R CA 1.521 57.705 56.100 0.141 0.000 0.968 32 R CB -0.825 29.530 30.300 0.093 0.000 0.861 32 R HN 0.449 nan 8.270 nan 0.000 0.440 33 N N 0.360 119.148 118.700 0.146 0.000 2.272 33 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 33 N C 1.580 177.147 175.510 0.096 0.000 1.014 33 N CA 1.071 54.193 53.050 0.120 0.000 0.870 33 N CB -0.190 38.349 38.487 0.086 0.000 0.975 33 N HN 0.165 nan 8.380 nan 0.000 0.433 34 R N -0.548 120.016 120.500 0.107 0.000 2.075 34 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 34 R C 1.919 178.254 176.300 0.059 0.000 1.126 34 R CA 1.065 57.203 56.100 0.063 0.000 0.963 34 R CB -0.472 29.872 30.300 0.073 0.000 0.858 34 R HN 0.365 nan 8.270 nan 0.000 0.435 35 W N 1.180 122.472 121.300 -0.014 0.000 2.379 35 W HA -0.132 4.528 4.660 -0.000 0.000 0.307 35 W C 1.738 178.248 176.519 -0.015 0.000 1.200 35 W CA 1.405 58.741 57.345 -0.014 0.000 1.297 35 W CB -0.089 29.366 29.460 -0.008 0.000 1.140 35 W HN -0.087 nan 8.180 nan 0.000 0.507 36 R N -0.153 120.323 120.500 -0.041 0.000 2.083 36 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 36 R C 2.440 178.570 176.300 -0.283 0.000 1.137 36 R CA 1.825 57.788 56.100 -0.230 0.000 0.951 36 R CB -0.787 29.545 30.300 0.053 0.000 0.851 36 R HN 0.156 nan 8.270 nan 0.000 0.434 37 R N 0.297 120.700 120.500 -0.162 0.000 2.091 37 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 37 R C 1.884 178.055 176.300 -0.215 0.000 1.136 37 R CA 1.549 57.556 56.100 -0.155 0.000 0.959 37 R CB -0.108 30.118 30.300 -0.124 0.000 0.856 37 R HN 0.076 nan 8.270 nan 0.000 0.437 38 M N 0.193 119.633 119.600 -0.266 0.000 2.686 38 M HA -0.065 4.415 4.480 -0.000 0.000 0.246 38 M C 1.228 177.344 176.300 -0.307 0.000 1.096 38 M CA 1.257 56.399 55.300 -0.263 0.000 1.076 38 M CB 0.314 32.772 32.600 -0.236 0.000 1.504 38 M HN -0.020 nan 8.290 nan 0.000 0.524 39 Q N -1.075 118.490 119.800 -0.391 0.000 2.396 39 Q HA 0.307 4.647 4.340 -0.000 0.000 0.209 39 Q C 0.005 175.877 176.000 -0.214 0.000 0.906 39 Q CA 0.296 55.880 55.803 -0.364 0.000 0.927 39 Q CB 0.265 28.669 28.738 -0.557 0.000 1.069 39 Q HN 0.391 nan 8.270 nan 0.000 0.523 40 L N 0.953 122.071 121.223 -0.177 0.000 2.476 40 L HA 0.093 4.433 4.340 -0.000 0.000 0.255 40 L C 0.602 177.431 176.870 -0.068 0.000 1.218 40 L CA -0.400 54.378 54.840 -0.103 0.000 0.819 40 L CB 0.279 42.291 42.059 -0.078 0.000 1.119 40 L HN 0.117 nan 8.230 nan 0.000 0.485 41 Q N 0.485 120.263 119.800 -0.037 0.000 2.306 41 Q HA 0.049 4.389 4.340 -0.000 0.000 0.241 41 Q C 0.648 176.657 176.000 0.014 0.000 0.948 41 Q CA -0.367 55.426 55.803 -0.017 0.000 0.886 41 Q CB 1.280 30.008 28.738 -0.017 0.000 1.227 41 Q HN 0.436 nan 8.270 nan 0.000 0.457 42 E N 2.036 122.252 120.200 0.026 0.000 2.240 42 E HA -0.257 4.093 4.350 -0.000 0.000 0.236 42 E C -0.961 175.658 176.600 0.031 0.000 1.085 42 E CA 2.579 59.013 56.400 0.056 0.000 0.979 42 E CB -1.462 28.236 29.700 -0.003 0.000 0.845 42 E HN 0.543 nan 8.360 nan 0.000 0.483 43 P HA -0.157 nan 4.420 nan 0.000 0.208 43 P C 1.424 178.743 177.300 0.031 0.000 1.189 43 P CA 1.123 64.196 63.100 -0.045 0.000 0.931 43 P CB -0.078 31.602 31.700 -0.033 0.000 0.783 44 L N -0.969 120.274 121.223 0.034 0.000 2.187 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 44 L C 2.621 179.533 176.870 0.070 0.000 1.100 44 L CA 1.618 56.484 54.840 0.044 0.000 0.765 44 L CB -1.225 40.843 42.059 0.015 0.000 0.904 44 L HN -0.097 nan 8.230 nan 0.000 0.437 45 R N -1.416 119.139 120.500 0.092 0.000 2.127 45 R HA -0.190 4.149 4.340 -0.000 0.000 0.238 45 R C 2.130 178.446 176.300 0.026 0.000 1.134 45 R CA 1.463 57.584 56.100 0.036 0.000 0.975 45 R CB -0.093 30.216 30.300 0.014 0.000 0.865 45 R HN 0.433 nan 8.270 nan 0.000 0.447 46 H N -0.179 118.890 119.070 -0.002 0.000 2.431 46 H HA 0.091 4.646 4.556 -0.000 0.000 0.295 46 H C 1.750 177.167 175.328 0.150 0.000 1.038 46 H CA 0.970 57.075 56.048 0.094 0.000 1.360 46 H CB 0.130 29.940 29.762 0.080 0.000 1.433 46 H HN 0.196 nan 8.280 nan 0.000 0.536 47 E N 0.720 121.051 120.200 0.218 0.000 2.110 47 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 47 E C 0.690 177.367 176.600 0.129 0.000 0.988 47 E CA 0.395 56.877 56.400 0.137 0.000 0.804 47 E CB -0.362 29.385 29.700 0.079 0.000 0.745 47 E HN 0.207 nan 8.360 nan 0.000 0.458 48 V N 2.294 122.283 119.914 0.125 0.000 2.530 48 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 48 V C -0.064 176.144 176.094 0.190 0.000 1.048 48 V CA 0.074 62.440 62.300 0.109 0.000 0.997 48 V CB 1.140 32.998 31.823 0.058 0.000 0.987 48 V HN 0.280 nan 8.190 nan 0.000 0.477 49 T N 4.444 119.086 114.554 0.147 0.000 2.916 49 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 49 T C -2.863 171.913 174.700 0.127 0.000 1.064 49 T CA -2.043 60.156 62.100 0.165 0.000 1.011 49 T CB 1.472 70.373 68.868 0.055 0.000 1.152 49 T HN 0.573 nan 8.240 nan 0.000 0.510 50 P HA 0.172 nan 4.420 nan 0.000 0.266 50 P C -0.634 176.722 177.300 0.092 0.000 1.193 50 P CA -0.272 62.897 63.100 0.115 0.000 0.770 50 P CB 0.289 32.065 31.700 0.127 0.000 0.836 51 K N 2.873 123.323 120.400 0.082 0.000 2.356 51 K HA 0.248 4.568 4.320 -0.000 0.000 0.243 51 K C -0.104 176.542 176.600 0.077 0.000 1.072 51 K CA -0.280 56.048 56.287 0.068 0.000 1.014 51 K CB -0.127 32.406 32.500 0.056 0.000 1.523 51 K HN 0.464 nan 8.250 nan 0.000 0.455 52 N N 1.930 120.685 118.700 0.091 0.000 2.329 52 N HA 0.069 4.809 4.740 -0.000 0.000 0.237 52 N C -0.072 175.486 175.510 0.080 0.000 1.258 52 N CA 0.288 53.405 53.050 0.111 0.000 0.866 52 N CB 0.534 39.103 38.487 0.136 0.000 1.102 52 N HN 0.326 nan 8.380 nan 0.000 0.440 53 I N 1.071 121.693 120.570 0.086 0.000 2.603 53 I HA 0.313 4.483 4.170 -0.000 0.000 0.300 53 I C -0.960 175.187 176.117 0.050 0.000 1.017 53 I CA -0.898 60.442 61.300 0.067 0.000 1.098 53 I CB 1.774 39.823 38.000 0.083 0.000 1.279 53 I HN 0.274 nan 8.210 nan 0.000 0.437 54 L N 6.339 127.587 121.223 0.042 0.000 2.342 54 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 54 L C -0.848 176.062 176.870 0.067 0.000 0.997 54 L CA -0.186 54.680 54.840 0.044 0.000 0.838 54 L CB 1.117 43.190 42.059 0.024 0.000 1.224 54 L HN 0.531 nan 8.230 nan 0.000 0.416 55 M N 6.043 125.696 119.600 0.088 0.000 2.188 55 M HA 0.448 4.928 4.480 -0.000 0.000 0.357 55 M C -0.809 175.588 176.300 0.161 0.000 1.204 55 M CA 0.022 55.395 55.300 0.122 0.000 1.095 55 M CB 1.140 33.838 32.600 0.164 0.000 1.604 55 M HN 0.462 nan 8.290 nan 0.000 0.464 56 I N 2.544 123.206 120.570 0.154 0.000 2.389 56 I HA 0.809 4.978 4.170 -0.000 0.000 0.288 56 I C 0.214 176.424 176.117 0.156 0.000 0.999 56 I CA -0.462 60.962 61.300 0.207 0.000 1.129 56 I CB 1.876 39.972 38.000 0.160 0.000 1.288 56 I HN 0.835 nan 8.210 nan 0.000 0.444 57 G N 5.876 114.769 108.800 0.155 0.000 2.387 57 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 57 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 57 G C -3.373 171.587 174.900 0.099 0.000 1.509 57 G CA -0.813 44.356 45.100 0.116 0.000 0.806 57 G HN 0.229 nan 8.290 nan 0.000 0.546 58 P HA 0.272 nan 4.420 nan 0.000 0.271 58 P C 0.481 177.824 177.300 0.071 0.000 1.233 58 P CA 0.012 63.152 63.100 0.067 0.000 0.789 58 P CB 0.265 32.000 31.700 0.059 0.000 0.951 59 T N 0.552 115.142 114.554 0.059 0.000 2.934 59 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 59 T C 1.092 175.839 174.700 0.079 0.000 1.042 59 T CA 0.897 63.034 62.100 0.062 0.000 1.145 59 T CB -0.660 68.236 68.868 0.046 0.000 0.982 59 T HN 0.864 nan 8.240 nan 0.000 0.544 60 G N 1.636 110.484 108.800 0.080 0.000 2.372 60 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.297 60 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.297 60 G C 0.491 175.460 174.900 0.115 0.000 1.005 60 G CA 0.246 45.400 45.100 0.090 0.000 1.173 60 G HN 1.513 nan 8.290 nan 0.000 0.511 61 V N -2.840 117.137 119.914 0.105 0.000 3.346 61 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 61 V C 1.540 177.690 176.094 0.094 0.000 1.457 61 V CA 0.959 63.324 62.300 0.108 0.000 1.069 61 V CB 0.180 32.060 31.823 0.095 0.000 0.944 61 V HN 2.148 nan 8.190 nan 0.000 0.449 62 G N 0.901 109.750 108.800 0.082 0.000 2.296 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.188 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.188 62 G C 0.817 175.750 174.900 0.056 0.000 1.000 62 G CA 0.241 45.378 45.100 0.062 0.000 0.672 62 G HN 0.418 nan 8.290 nan 0.000 0.483 63 K N 0.271 120.732 120.400 0.101 0.000 2.034 63 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 63 K C 2.478 179.107 176.600 0.049 0.000 1.051 63 K CA 2.129 58.521 56.287 0.175 0.000 0.931 63 K CB -0.477 32.206 32.500 0.305 0.000 0.715 63 K HN 0.398 nan 8.250 nan 0.000 0.446 64 T N 0.811 115.282 114.554 -0.138 0.000 2.812 64 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 64 T C 1.798 176.298 174.700 -0.333 0.000 1.042 64 T CA 1.299 63.085 62.100 -0.523 0.000 1.140 64 T CB -0.173 68.478 68.868 -0.361 0.000 0.870 64 T HN 0.213 nan 8.240 nan 0.000 0.445 65 E N 1.165 121.261 120.200 -0.173 0.000 2.058 65 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 65 E C 1.988 178.500 176.600 -0.146 0.000 0.997 65 E CA 1.003 57.316 56.400 -0.146 0.000 0.801 65 E CB -0.577 29.085 29.700 -0.063 0.000 0.746 65 E HN 0.499 nan 8.360 nan 0.000 0.450 66 I N 0.166 120.691 120.570 -0.076 0.000 2.118 66 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 66 I C 2.345 178.414 176.117 -0.081 0.000 1.070 66 I CA 1.397 62.672 61.300 -0.042 0.000 1.327 66 I CB -0.456 37.561 38.000 0.029 0.000 1.034 66 I HN 0.184 nan 8.210 nan 0.000 0.405 67 A N 0.443 123.219 122.820 -0.073 0.000 1.908 67 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 67 A C 2.396 179.767 177.584 -0.355 0.000 1.181 67 A CA 1.643 53.651 52.037 -0.048 0.000 0.627 67 A CB -0.618 18.479 19.000 0.161 0.000 0.818 67 A HN 0.319 nan 8.150 nan 0.000 0.445 68 R N -1.044 119.105 120.500 -0.584 0.000 2.070 68 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 68 R C 2.447 178.424 176.300 -0.539 0.000 1.137 68 R CA 1.423 56.998 56.100 -0.875 0.000 0.945 68 R CB -0.291 29.641 30.300 -0.613 0.000 0.845 68 R HN 0.341 nan 8.270 nan 0.000 0.430 69 R N 0.792 121.076 120.500 -0.359 0.000 2.105 69 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 69 R C 2.285 178.458 176.300 -0.212 0.000 1.135 69 R CA 0.960 56.883 56.100 -0.294 0.000 0.967 69 R CB -0.936 29.217 30.300 -0.245 0.000 0.861 69 R HN 0.223 nan 8.270 nan 0.000 0.442 70 L N 0.813 121.933 121.223 -0.172 0.000 2.012 70 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 70 L C 2.281 179.090 176.870 -0.100 0.000 1.073 70 L CA 2.169 56.952 54.840 -0.096 0.000 0.748 70 L CB -0.660 41.375 42.059 -0.041 0.000 0.891 70 L HN 0.160 nan 8.230 nan 0.000 0.431 71 A N -0.815 121.907 122.820 -0.163 0.000 1.933 71 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 71 A C 2.208 179.726 177.584 -0.110 0.000 1.175 71 A CA 1.901 53.870 52.037 -0.113 0.000 0.628 71 A CB -0.509 18.385 19.000 -0.177 0.000 0.814 71 A HN 0.411 nan 8.150 nan 0.000 0.444 72 K N -0.012 120.285 120.400 -0.172 0.000 2.025 72 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 72 K C 1.748 178.295 176.600 -0.088 0.000 1.049 72 K CA 1.508 57.715 56.287 -0.134 0.000 0.933 72 K CB -0.808 31.582 32.500 -0.184 0.000 0.714 72 K HN 0.614 nan 8.250 nan 0.000 0.438 73 L N -2.225 118.946 121.223 -0.086 0.000 2.465 73 L HA 0.228 4.568 4.340 -0.000 0.000 0.224 73 L C 1.764 178.615 176.870 -0.031 0.000 1.145 73 L CA 1.609 56.419 54.840 -0.050 0.000 0.834 73 L CB -0.683 41.350 42.059 -0.043 0.000 0.944 73 L HN -0.005 nan 8.230 nan 0.000 0.451 74 A N -0.622 122.180 122.820 -0.030 0.000 2.169 74 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 74 A C 0.960 178.542 177.584 -0.003 0.000 1.168 74 A CA 0.398 52.431 52.037 -0.006 0.000 0.813 74 A CB -0.511 18.492 19.000 0.006 0.000 0.861 74 A HN 0.552 nan 8.150 nan 0.000 0.481 75 N N -1.793 116.898 118.700 -0.015 0.000 2.758 75 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 75 N C -0.307 175.206 175.510 0.005 0.000 1.076 75 N CA 0.766 53.811 53.050 -0.009 0.000 0.696 75 N CB -1.307 37.178 38.487 -0.005 0.000 0.979 75 N HN 0.775 nan 8.380 nan 0.000 0.550 76 A N -0.141 122.687 122.820 0.014 0.000 2.340 76 A HA 0.767 5.087 4.320 -0.000 0.000 0.331 76 A C -2.360 175.262 177.584 0.063 0.000 1.140 76 A CA -1.454 50.603 52.037 0.033 0.000 0.801 76 A CB 0.996 20.020 19.000 0.041 0.000 1.234 76 A HN 0.032 nan 8.150 nan 0.000 0.469 77 P HA 0.256 nan 4.420 nan 0.000 0.264 77 P C -1.075 176.300 177.300 0.126 0.000 1.193 77 P CA 0.662 63.798 63.100 0.060 0.000 0.763 77 P CB 0.060 31.767 31.700 0.011 0.000 0.810 78 F N 4.997 124.931 119.950 -0.027 0.000 2.577 78 F HA 0.765 5.292 4.527 -0.000 0.000 0.318 78 F C -1.202 174.597 175.800 -0.002 0.000 1.065 78 F CA -1.101 56.887 58.000 -0.019 0.000 0.929 78 F CB 1.354 40.338 39.000 -0.026 0.000 1.237 78 F HN 0.159 nan 8.300 nan 0.000 0.468 79 I N 3.942 123.946 120.570 -0.942 0.000 2.753 79 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 79 I C -1.892 173.765 176.117 -0.768 0.000 1.425 79 I CA -0.376 60.575 61.300 -0.582 0.000 1.039 79 I CB 1.977 39.837 38.000 -0.233 0.000 1.349 79 I HN 0.657 nan 8.210 nan 0.000 0.430 80 K N 6.687 126.864 120.400 -0.372 0.000 2.316 80 K HA 0.921 5.241 4.320 -0.000 0.000 0.251 80 K C -1.725 174.900 176.600 0.041 0.000 0.934 80 K CA -0.629 55.603 56.287 -0.092 0.000 0.802 80 K CB 2.020 34.549 32.500 0.049 0.000 1.171 80 K HN 0.566 nan 8.250 nan 0.000 0.426 81 V N -0.564 119.428 119.914 0.131 0.000 3.012 81 V HA 0.488 4.607 4.120 -0.000 0.000 0.307 81 V C -1.305 174.872 176.094 0.138 0.000 1.166 81 V CA -1.063 61.313 62.300 0.127 0.000 0.974 81 V CB 1.723 33.667 31.823 0.203 0.000 1.040 81 V HN 0.810 nan 8.190 nan 0.000 0.428 82 E N 1.869 122.112 120.200 0.072 0.000 2.229 82 E HA 0.723 5.073 4.350 -0.000 0.000 0.283 82 E C 1.003 177.645 176.600 0.070 0.000 1.030 82 E CA 0.412 56.843 56.400 0.052 0.000 0.836 82 E CB 1.754 31.453 29.700 -0.003 0.000 1.068 82 E HN 0.999 nan 8.360 nan 0.000 0.401 83 A N 2.798 125.683 122.820 0.107 0.000 2.019 83 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 83 A C 1.947 179.625 177.584 0.158 0.000 1.164 83 A CA 1.967 54.115 52.037 0.185 0.000 0.644 83 A CB -0.792 18.267 19.000 0.098 0.000 0.805 83 A HN 0.721 nan 8.150 nan 0.000 0.449 84 T N -1.892 112.687 114.554 0.042 0.000 3.007 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 84 T C 1.696 176.359 174.700 -0.061 0.000 1.107 84 T CA 1.337 63.443 62.100 0.010 0.000 1.118 84 T CB -0.273 68.589 68.868 -0.010 0.000 0.889 84 T HN 0.575 nan 8.240 nan 0.000 0.506 85 K N 0.884 121.158 120.400 -0.210 0.000 2.113 85 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 85 K C 0.607 176.901 176.600 -0.509 0.000 1.047 85 K CA 1.311 57.324 56.287 -0.457 0.000 0.928 85 K CB -0.340 31.682 32.500 -0.796 0.000 0.716 85 K HN 0.528 nan 8.250 nan 0.000 0.446 86 F N 0.543 120.485 119.950 -0.014 0.000 2.660 86 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 86 F C 1.620 177.408 175.800 -0.019 0.000 1.132 86 F CA -0.086 57.897 58.000 -0.029 0.000 1.372 86 F CB -0.135 38.841 39.000 -0.041 0.000 1.003 86 F HN -0.111 nan 8.300 nan 0.000 0.524 87 T N 0.760 115.367 114.554 0.089 0.000 2.792 87 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 87 T C 0.590 175.328 174.700 0.063 0.000 1.059 87 T CA 1.889 64.029 62.100 0.067 0.000 1.136 87 T CB -0.569 68.320 68.868 0.035 0.000 0.846 87 T HN 0.622 nan 8.240 nan 0.000 0.489 88 E N -0.574 119.666 120.200 0.066 0.000 2.558 88 E HA 0.370 4.720 4.350 -0.000 0.000 0.345 88 E C -1.289 175.347 176.600 0.059 0.000 0.928 88 E CA -0.527 55.906 56.400 0.056 0.000 0.774 88 E CB 0.562 30.290 29.700 0.046 0.000 1.462 88 E HN -0.003 nan 8.360 nan 0.000 0.387 89 V N 3.650 123.592 119.914 0.047 0.000 2.421 89 V HA 0.412 4.532 4.120 -0.000 0.000 0.271 89 V C 0.721 176.835 176.094 0.034 0.000 1.031 89 V CA 1.406 63.714 62.300 0.013 0.000 1.032 89 V CB 0.618 32.437 31.823 -0.006 0.000 1.009 89 V HN 0.863 nan 8.190 nan 0.000 0.477 90 G N 6.263 115.115 108.800 0.087 0.000 2.748 90 G HA2 0.210 4.170 3.960 -0.000 0.000 0.204 90 G HA3 0.210 4.170 3.960 -0.000 0.000 0.204 90 G C 0.150 175.181 174.900 0.220 0.000 1.095 90 G CA 0.459 45.655 45.100 0.159 0.000 0.775 90 G HN 0.825 nan 8.290 nan 0.000 0.531 91 Y N -2.545 117.770 120.300 0.025 0.000 2.665 91 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 91 Y C 0.973 176.892 175.900 0.032 0.000 1.085 91 Y CA -1.310 56.803 58.100 0.022 0.000 1.096 91 Y CB 1.198 39.668 38.460 0.017 0.000 1.301 91 Y HN -0.215 nan 8.280 nan 0.000 0.493 92 V N 1.093 121.009 119.914 0.003 0.000 2.982 92 V HA -0.163 3.957 4.120 -0.000 0.000 0.265 92 V C 1.918 177.894 176.094 -0.196 0.000 1.122 92 V CA 2.206 64.465 62.300 -0.069 0.000 1.143 92 V CB -1.299 30.541 31.823 0.028 0.000 0.726 92 V HN 1.115 nan 8.190 nan 0.000 0.507 93 G N -0.376 108.117 108.800 -0.511 0.000 2.408 93 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 93 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 93 G C 1.497 176.116 174.900 -0.467 0.000 1.156 93 G CA 0.055 44.885 45.100 -0.449 0.000 0.793 93 G HN 0.465 nan 8.290 nan 0.000 0.535 94 K N 0.602 120.525 120.400 -0.794 0.000 2.505 94 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 94 K C 0.452 177.104 176.600 0.086 0.000 1.025 94 K CA -0.197 55.938 56.287 -0.253 0.000 1.086 94 K CB 0.238 32.593 32.500 -0.241 0.000 0.840 94 K HN 0.350 nan 8.250 nan 0.000 0.514 95 E N 1.192 121.369 120.200 -0.038 0.000 2.299 95 E HA -0.026 4.324 4.350 -0.000 0.000 0.272 95 E C 0.906 177.488 176.600 -0.031 0.000 1.043 95 E CA -0.350 56.037 56.400 -0.021 0.000 0.895 95 E CB 0.885 30.548 29.700 -0.062 0.000 1.011 95 E HN -0.122 nan 8.360 nan 0.000 0.432 96 V N 4.713 124.478 119.914 -0.248 0.000 2.794 96 V HA -0.264 3.856 4.120 -0.000 0.000 0.260 96 V C 1.185 177.099 176.094 -0.300 0.000 1.103 96 V CA 1.792 63.718 62.300 -0.623 0.000 1.125 96 V CB -0.418 31.037 31.823 -0.614 0.000 0.702 96 V HN 0.720 nan 8.190 nan 0.000 0.494 97 D N 0.109 120.423 120.400 -0.144 0.000 2.363 97 D HA -0.058 4.582 4.640 -0.000 0.000 0.220 97 D C 2.249 178.538 176.300 -0.017 0.000 0.994 97 D CA 1.202 55.160 54.000 -0.069 0.000 0.890 97 D CB 0.137 40.909 40.800 -0.048 0.000 0.906 97 D HN 0.666 nan 8.370 nan 0.000 0.530 98 S N 0.708 116.414 115.700 0.011 0.000 2.383 98 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 98 S C 2.221 176.867 174.600 0.077 0.000 1.026 98 S CA 0.267 58.506 58.200 0.065 0.000 0.981 98 S CB -0.505 62.767 63.200 0.121 0.000 0.818 98 S HN 0.235 nan 8.310 nan 0.000 0.472 99 I N 1.818 122.435 120.570 0.079 0.000 2.113 99 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 99 I C 2.253 178.397 176.117 0.045 0.000 1.064 99 I CA 1.415 62.761 61.300 0.078 0.000 1.320 99 I CB -0.585 37.445 38.000 0.049 0.000 1.028 99 I HN 0.281 nan 8.210 nan 0.000 0.406 100 I N 0.500 121.091 120.570 0.035 0.000 2.315 100 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 100 I C 2.634 178.774 176.117 0.038 0.000 1.117 100 I CA 1.500 62.820 61.300 0.033 0.000 1.404 100 I CB -1.304 36.718 38.000 0.036 0.000 1.071 100 I HN 0.275 nan 8.210 nan 0.000 0.419 101 R N 0.633 121.161 120.500 0.047 0.000 2.075 101 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 101 R C 1.901 178.244 176.300 0.072 0.000 1.126 101 R CA 1.352 57.492 56.100 0.066 0.000 0.963 101 R CB -0.245 30.089 30.300 0.057 0.000 0.858 101 R HN 0.355 nan 8.270 nan 0.000 0.435 102 D N 1.153 121.589 120.400 0.059 0.000 2.087 102 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 102 D C 1.872 178.193 176.300 0.034 0.000 0.993 102 D CA 0.988 55.019 54.000 0.052 0.000 0.828 102 D CB -0.469 40.361 40.800 0.050 0.000 0.968 102 D HN 0.031 nan 8.370 nan 0.000 0.448 103 L N 0.808 122.040 121.223 0.014 0.000 2.089 103 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 103 L C 2.087 178.951 176.870 -0.009 0.000 1.079 103 L CA 1.859 56.692 54.840 -0.012 0.000 0.758 103 L CB -0.830 41.209 42.059 -0.034 0.000 0.891 103 L HN -0.018 nan 8.230 nan 0.000 0.433 104 T N -1.129 113.428 114.554 0.005 0.000 2.896 104 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 104 T C 1.418 176.077 174.700 -0.068 0.000 1.050 104 T CA 1.258 63.340 62.100 -0.030 0.000 1.140 104 T CB -0.281 68.602 68.868 0.025 0.000 0.877 104 T HN 0.371 nan 8.240 nan 0.000 0.457 105 D N 0.833 121.258 120.400 0.042 0.000 2.097 105 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 105 D C 2.293 178.602 176.300 0.016 0.000 0.989 105 D CA 1.065 55.117 54.000 0.086 0.000 0.827 105 D CB -0.400 40.474 40.800 0.123 0.000 0.966 105 D HN 0.223 nan 8.370 nan 0.000 0.456 106 S N -0.340 115.369 115.700 0.014 0.000 2.374 106 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 106 S C 1.701 176.297 174.600 -0.007 0.000 1.037 106 S CA 1.509 59.716 58.200 0.011 0.000 1.024 106 S CB -0.247 62.964 63.200 0.017 0.000 0.861 106 S HN 0.246 nan 8.310 nan 0.000 0.456 107 A N -0.384 122.415 122.820 -0.034 0.000 2.411 107 A HA 0.539 4.859 4.320 -0.000 0.000 0.251 107 A C 1.443 178.975 177.584 -0.087 0.000 1.317 107 A CA 0.607 52.616 52.037 -0.047 0.000 0.904 107 A CB -1.308 17.664 19.000 -0.047 0.000 0.993 107 A HN 1.340 nan 8.150 nan 0.000 0.504 108 G N -1.352 107.389 108.800 -0.097 0.000 2.233 108 G HA2 0.145 4.105 3.960 -0.000 0.000 0.270 108 G HA3 0.145 4.105 3.960 -0.000 0.000 0.270 108 G C 1.394 176.132 174.900 -0.270 0.000 1.011 108 G CA 0.732 45.760 45.100 -0.120 0.000 0.762 108 G HN 2.411 nan 8.290 nan 0.000 0.511 245 I N 0.013 120.556 120.570 -0.045 0.000 2.315 245 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 245 I C 1.903 178.013 176.117 -0.011 0.000 1.125 245 I CA 1.617 62.906 61.300 -0.018 0.000 1.392 245 I CB -0.023 37.981 38.000 0.007 0.000 1.065 245 I HN 0.567 nan 8.210 nan 0.000 0.424 246 D N 1.048 121.441 120.400 -0.012 0.000 2.084 246 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 246 D C 2.304 178.596 176.300 -0.012 0.000 0.985 246 D CA 1.593 55.587 54.000 -0.010 0.000 0.826 246 D CB -0.308 40.486 40.800 -0.011 0.000 0.978 246 D HN 0.325 nan 8.370 nan 0.000 0.456 247 A N 0.577 123.388 122.820 -0.016 0.000 1.940 247 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 247 A C 2.480 180.056 177.584 -0.013 0.000 1.176 247 A CA 1.490 53.519 52.037 -0.014 0.000 0.631 247 A CB -0.740 18.250 19.000 -0.016 0.000 0.814 247 A HN 0.162 nan 8.150 nan 0.000 0.446 248 V N -0.270 119.633 119.914 -0.018 0.000 2.283 248 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 248 V C 2.386 178.473 176.094 -0.012 0.000 1.039 248 V CA 2.145 64.433 62.300 -0.020 0.000 1.016 248 V CB -0.883 30.926 31.823 -0.024 0.000 0.650 248 V HN 0.623 nan 8.190 nan 0.000 0.449 249 E N -0.257 119.944 120.200 0.002 0.000 2.077 249 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 249 E C 2.363 178.987 176.600 0.039 0.000 0.989 249 E CA 1.233 57.647 56.400 0.024 0.000 0.800 249 E CB -0.077 29.640 29.700 0.029 0.000 0.746 249 E HN 0.553 nan 8.360 nan 0.000 0.452 250 Q N -0.271 119.535 119.800 0.011 0.000 2.250 250 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 250 Q C 1.058 177.062 176.000 0.005 0.000 0.941 250 Q CA 0.759 56.561 55.803 -0.002 0.000 0.872 250 Q CB 0.306 29.025 28.738 -0.030 0.000 0.965 250 Q HN 0.294 nan 8.270 nan 0.000 0.480 251 N N -0.194 118.508 118.700 0.003 0.000 2.143 251 N HA 0.106 4.846 4.740 -0.000 0.000 0.222 251 N C 0.482 175.990 175.510 -0.003 0.000 1.264 251 N CA 0.215 53.269 53.050 0.007 0.000 0.897 251 N CB 1.098 39.592 38.487 0.012 0.000 1.092 251 N HN 0.020 nan 8.380 nan 0.000 0.516 252 G N 1.441 110.224 108.800 -0.028 0.000 2.484 252 G HA2 0.311 4.271 3.960 -0.000 0.000 0.235 252 G HA3 0.311 4.271 3.960 -0.000 0.000 0.235 252 G C -0.178 174.662 174.900 -0.100 0.000 1.282 252 G CA 0.190 45.254 45.100 -0.060 0.000 0.857 252 G HN 0.040 nan 8.290 nan 0.000 0.571 253 I N 1.088 121.613 120.570 -0.076 0.000 2.533 253 I HA 0.315 4.484 4.170 -0.000 0.000 0.290 253 I C -0.430 175.570 176.117 -0.194 0.000 1.056 253 I CA -0.940 60.321 61.300 -0.066 0.000 1.057 253 I CB 1.545 39.667 38.000 0.202 0.000 1.240 253 I HN 0.128 nan 8.210 nan 0.000 0.423 254 V N 6.385 126.119 119.914 -0.300 0.000 2.444 254 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 254 V C -0.779 175.294 176.094 -0.036 0.000 1.022 254 V CA -0.666 61.483 62.300 -0.253 0.000 0.850 254 V CB 2.191 33.831 31.823 -0.304 0.000 0.992 254 V HN 0.526 nan 8.190 nan 0.000 0.426 255 F N 6.232 126.055 119.950 -0.211 0.000 2.388 255 F HA 0.637 5.164 4.527 -0.000 0.000 0.358 255 F C -0.055 175.755 175.800 0.017 0.000 1.122 255 F CA -0.547 57.434 58.000 -0.032 0.000 1.056 255 F CB 0.976 39.988 39.000 0.020 0.000 1.155 255 F HN 0.365 nan 8.300 nan 0.000 0.461 256 I N 5.983 126.369 120.570 -0.308 0.000 2.347 256 I HA 0.166 4.336 4.170 -0.000 0.000 0.283 256 I C -0.211 175.753 176.117 -0.255 0.000 1.058 256 I CA -0.543 60.673 61.300 -0.140 0.000 1.202 256 I CB 0.390 38.358 38.000 -0.054 0.000 1.386 256 I HN 0.478 nan 8.210 nan 0.000 0.475 257 D N 5.911 126.295 120.400 -0.026 0.000 2.344 257 D HA 0.039 4.679 4.640 -0.000 0.000 0.244 257 D C 0.790 177.098 176.300 0.013 0.000 1.134 257 D CA 0.468 54.509 54.000 0.068 0.000 0.930 257 D CB 0.902 41.862 40.800 0.266 0.000 1.175 257 D HN 0.432 nan 8.370 nan 0.000 0.437 258 E N 1.042 121.236 120.200 -0.010 0.000 2.883 258 E HA -0.268 4.082 4.350 -0.000 0.000 0.271 258 E C 1.316 177.855 176.600 -0.101 0.000 1.049 258 E CA 0.147 56.509 56.400 -0.063 0.000 0.817 258 E CB -1.782 27.902 29.700 -0.026 0.000 1.407 258 E HN 0.518 nan 8.360 nan 0.000 0.434 259 I N 1.936 122.446 120.570 -0.099 0.000 2.381 259 I HA -0.293 3.877 4.170 -0.000 0.000 0.255 259 I C 1.998 178.037 176.117 -0.130 0.000 1.140 259 I CA 2.453 63.715 61.300 -0.063 0.000 1.404 259 I CB -0.015 37.987 38.000 0.002 0.000 1.075 259 I HN 0.181 nan 8.210 nan 0.000 0.433 260 D N -0.052 120.103 120.400 -0.408 0.000 2.219 260 D HA -0.220 4.420 4.640 -0.000 0.000 0.205 260 D C 1.629 177.779 176.300 -0.250 0.000 0.970 260 D CA 0.943 54.567 54.000 -0.627 0.000 0.851 260 D CB -0.628 39.358 40.800 -1.357 0.000 0.943 260 D HN 0.301 nan 8.370 nan 0.000 0.488 261 K N 0.713 121.012 120.400 -0.168 0.000 2.360 261 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 261 K C 1.961 178.545 176.600 -0.026 0.000 1.046 261 K CA 0.514 56.754 56.287 -0.079 0.000 0.945 261 K CB -0.092 32.376 32.500 -0.054 0.000 0.750 261 K HN 0.553 nan 8.250 nan 0.000 0.464 262 I N -2.831 117.730 120.570 -0.015 0.000 3.914 262 I HA 0.150 4.320 4.170 -0.000 0.000 0.333 262 I C 0.598 176.732 176.117 0.028 0.000 1.449 262 I CA -0.620 60.690 61.300 0.017 0.000 1.135 262 I CB -0.208 37.809 38.000 0.027 0.000 1.073 262 I HN -0.217 nan 8.210 nan 0.000 0.401 263 C N 1.722 121.043 119.300 0.035 0.000 2.694 263 C HA 0.234 4.694 4.460 -0.000 0.000 0.324 263 C C 0.920 175.943 174.990 0.056 0.000 1.813 263 C CA -0.456 58.601 59.018 0.065 0.000 2.009 263 C CB 0.740 28.550 27.740 0.117 0.000 1.939 263 C HN 0.513 nan 8.230 nan 0.000 0.551 264 K N 1.481 121.918 120.400 0.062 0.000 2.336 264 K HA 0.103 4.423 4.320 -0.000 0.000 0.290 264 K C -0.059 176.585 176.600 0.073 0.000 1.067 264 K CA -0.091 56.230 56.287 0.057 0.000 0.962 264 K CB 0.265 32.793 32.500 0.048 0.000 1.008 264 K HN 0.327 nan 8.250 nan 0.000 0.467 265 K N 4.024 124.480 120.400 0.094 0.000 1.985 265 K HA -0.064 4.256 4.320 -0.000 0.000 0.234 265 K C 0.863 177.530 176.600 0.112 0.000 1.140 265 K CA 1.299 57.654 56.287 0.114 0.000 1.141 265 K CB -0.994 31.627 32.500 0.201 0.000 1.165 265 K HN 0.965 nan 8.250 nan 0.000 0.301 266 G N 3.594 112.440 108.800 0.076 0.000 2.952 266 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.346 266 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.346 266 G C -0.435 174.509 174.900 0.073 0.000 1.191 266 G CA 0.675 45.814 45.100 0.065 0.000 0.961 266 G HN 0.615 nan 8.290 nan 0.000 0.588 267 E N -1.075 119.183 120.200 0.097 0.000 2.499 267 E HA 0.424 4.774 4.350 -0.000 0.000 0.327 267 E C -0.758 175.942 176.600 0.167 0.000 0.929 267 E CA -0.129 56.327 56.400 0.094 0.000 0.788 267 E CB 1.165 30.901 29.700 0.060 0.000 1.452 267 E HN 0.899 nan 8.360 nan 0.000 0.387 268 Y N 1.266 121.568 120.300 0.004 0.000 2.730 268 Y HA -0.013 4.537 4.550 -0.000 0.000 0.298 268 Y C 0.656 176.557 175.900 0.002 0.000 0.948 268 Y CA 0.823 58.925 58.100 0.002 0.000 1.127 268 Y CB 0.068 38.528 38.460 0.001 0.000 1.437 268 Y HN 0.349 nan 8.280 nan 0.000 0.589 269 S N 0.074 115.619 115.700 -0.258 0.000 3.260 269 S HA -0.270 4.200 4.470 -0.000 0.000 0.398 269 S C 1.074 175.363 174.600 -0.519 0.000 0.995 269 S CA 1.154 59.166 58.200 -0.312 0.000 1.149 269 S CB -2.074 61.035 63.200 -0.152 0.000 0.883 269 S HN 1.005 nan 8.310 nan 0.000 0.469 270 G N 1.336 109.434 108.800 -1.169 0.000 2.672 270 G HA2 0.489 4.449 3.960 -0.000 0.000 0.200 270 G HA3 0.489 4.449 3.960 -0.000 0.000 0.200 270 G C 1.118 175.751 174.900 -0.444 0.000 1.819 270 G CA 0.040 44.578 45.100 -0.936 0.000 0.902 270 G HN 1.361 nan 8.290 nan 0.000 0.512 271 A N -0.139 122.526 122.820 -0.259 0.000 2.265 271 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 271 A C 1.526 179.088 177.584 -0.036 0.000 1.255 271 A CA 1.280 53.295 52.037 -0.036 0.000 0.862 271 A CB -0.475 18.584 19.000 0.098 0.000 0.852 271 A HN 0.465 nan 8.150 nan 0.000 0.484 272 D N -0.849 119.467 120.400 -0.141 0.000 2.194 272 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 272 D C 1.669 177.937 176.300 -0.053 0.000 0.964 272 D CA 1.182 55.139 54.000 -0.071 0.000 0.846 272 D CB 0.143 40.871 40.800 -0.119 0.000 0.962 272 D HN 0.153 nan 8.370 nan 0.000 0.490 273 V N 0.536 120.404 119.914 -0.077 0.000 2.568 273 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 273 V C 2.397 178.475 176.094 -0.027 0.000 1.072 273 V CA 1.843 64.112 62.300 -0.051 0.000 1.084 273 V CB -0.692 31.097 31.823 -0.057 0.000 0.676 273 V HN 0.356 nan 8.190 nan 0.000 0.469 274 S N -0.379 115.310 115.700 -0.017 0.000 2.446 274 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 274 S C 2.018 176.625 174.600 0.013 0.000 1.016 274 S CA 0.326 58.527 58.200 0.002 0.000 0.943 274 S CB -0.231 62.976 63.200 0.012 0.000 0.786 274 S HN 0.531 nan 8.310 nan 0.000 0.508 275 R N 1.275 121.783 120.500 0.014 0.000 2.062 275 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 275 R C 2.528 178.837 176.300 0.014 0.000 1.136 275 R CA 1.560 57.675 56.100 0.024 0.000 0.948 275 R CB -0.392 29.927 30.300 0.030 0.000 0.845 275 R HN 0.640 nan 8.270 nan 0.000 0.430 276 E N 0.022 120.224 120.200 0.004 0.000 2.209 276 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 276 E C 1.827 178.419 176.600 -0.012 0.000 0.993 276 E CA 1.180 57.577 56.400 -0.004 0.000 0.819 276 E CB -0.096 29.598 29.700 -0.010 0.000 0.745 276 E HN 0.441 nan 8.360 nan 0.000 0.477 277 G N 0.374 109.168 108.800 -0.009 0.000 2.408 277 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 277 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 277 G C 1.593 176.481 174.900 -0.020 0.000 1.150 277 G CA 0.769 45.860 45.100 -0.014 0.000 0.776 277 G HN 0.231 nan 8.290 nan 0.000 0.542 278 V N 0.308 120.220 119.914 -0.003 0.000 2.667 278 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 278 V C 2.784 178.848 176.094 -0.051 0.000 1.065 278 V CA 1.730 64.023 62.300 -0.011 0.000 1.083 278 V CB -0.386 31.470 31.823 0.056 0.000 0.692 278 V HN 0.403 nan 8.190 nan 0.000 0.468 279 Q N -0.423 119.356 119.800 -0.035 0.000 2.046 279 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 279 Q C 2.600 178.556 176.000 -0.073 0.000 0.975 279 Q CA 1.205 56.978 55.803 -0.049 0.000 0.836 279 Q CB -0.166 28.556 28.738 -0.026 0.000 0.896 279 Q HN 0.445 nan 8.270 nan 0.000 0.428 280 R N 0.812 121.275 120.500 -0.062 0.000 2.092 280 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 280 R C 1.538 177.784 176.300 -0.090 0.000 1.119 280 R CA 1.304 57.364 56.100 -0.068 0.000 0.970 280 R CB -0.537 29.733 30.300 -0.051 0.000 0.864 280 R HN 0.326 nan 8.270 nan 0.000 0.440 281 D N 0.531 120.872 120.400 -0.098 0.000 2.218 281 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 281 D C 1.902 178.096 176.300 -0.177 0.000 0.976 281 D CA 0.690 54.612 54.000 -0.129 0.000 0.853 281 D CB -0.038 40.679 40.800 -0.138 0.000 0.939 281 D HN 0.138 nan 8.370 nan 0.000 0.481 282 L N -0.165 120.946 121.223 -0.188 0.000 2.131 282 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 282 L C 2.312 179.040 176.870 -0.238 0.000 1.087 282 L CA 0.222 54.921 54.840 -0.235 0.000 0.767 282 L CB -0.223 41.702 42.059 -0.224 0.000 0.917 282 L HN 0.106 nan 8.230 nan 0.000 0.441 283 L N 0.237 121.350 121.223 -0.183 0.000 2.011 283 L HA -0.272 4.068 4.340 -0.000 0.000 0.225 283 L C -0.114 176.653 176.870 -0.172 0.000 1.084 283 L CA 2.205 56.944 54.840 -0.167 0.000 0.791 283 L CB -1.844 40.145 42.059 -0.116 0.000 0.898 283 L HN 0.247 nan 8.230 nan 0.000 0.440 284 P HA -0.199 nan 4.420 nan 0.000 0.216 284 P C 1.665 178.883 177.300 -0.137 0.000 1.150 284 P CA 1.307 64.336 63.100 -0.118 0.000 0.843 284 P CB 0.070 31.711 31.700 -0.098 0.000 0.787 285 L N -0.632 120.475 121.223 -0.195 0.000 2.023 285 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 285 L C 2.331 178.974 176.870 -0.378 0.000 1.073 285 L CA 1.697 56.405 54.840 -0.220 0.000 0.745 285 L CB -1.501 40.403 42.059 -0.258 0.000 0.900 285 L HN -0.079 nan 8.230 nan 0.000 0.435 286 V N -3.414 116.137 119.914 -0.605 0.000 3.573 286 V HA -0.023 4.097 4.120 -0.000 0.000 0.270 286 V C 1.778 177.722 176.094 -0.249 0.000 1.221 286 V CA 1.168 63.081 62.300 -0.645 0.000 1.163 286 V CB -0.464 30.959 31.823 -0.667 0.000 0.847 286 V HN 0.614 nan 8.190 nan 0.000 0.468 287 E N 1.222 121.311 120.200 -0.185 0.000 2.460 287 E HA 0.383 4.733 4.350 -0.000 0.000 0.200 287 E C 0.958 177.509 176.600 -0.082 0.000 1.011 287 E CA 0.595 56.928 56.400 -0.111 0.000 0.912 287 E CB 0.481 30.120 29.700 -0.102 0.000 0.953 287 E HN 0.863 nan 8.360 nan 0.000 0.494 288 G N 0.965 109.718 108.800 -0.078 0.000 3.421 288 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 288 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 288 G C -0.375 174.498 174.900 -0.045 0.000 1.056 288 G CA -0.037 45.030 45.100 -0.055 0.000 0.891 288 G HN 0.505 nan 8.290 nan 0.000 0.514 289 S N 0.033 115.716 115.700 -0.028 0.000 2.727 289 S HA 0.889 5.358 4.470 -0.000 0.000 0.278 289 S C -0.515 174.082 174.600 -0.006 0.000 1.186 289 S CA -0.154 58.033 58.200 -0.022 0.000 0.836 289 S CB 2.119 65.299 63.200 -0.033 0.000 1.186 289 S HN 1.346 nan 8.310 nan 0.000 0.499 290 T N 1.503 116.054 114.554 -0.004 0.000 2.792 290 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 290 T C -0.428 174.274 174.700 0.003 0.000 0.990 290 T CA -0.482 61.621 62.100 0.005 0.000 0.960 290 T CB 1.101 69.973 68.868 0.008 0.000 0.939 290 T HN 1.313 nan 8.240 nan 0.000 0.439 291 V N 0.900 120.820 119.914 0.011 0.000 2.555 291 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 291 V C 0.139 176.243 176.094 0.017 0.000 1.038 291 V CA -0.906 61.400 62.300 0.009 0.000 0.887 291 V CB 1.864 33.693 31.823 0.009 0.000 0.991 291 V HN 0.766 nan 8.190 nan 0.000 0.434 292 S N 3.174 118.882 115.700 0.013 0.000 2.513 292 S HA 0.711 5.181 4.470 -0.000 0.000 0.276 292 S C 0.137 174.751 174.600 0.022 0.000 1.254 292 S CA 0.338 58.547 58.200 0.016 0.000 1.053 292 S CB 0.310 63.514 63.200 0.008 0.000 0.958 292 S HN 1.568 nan 8.310 nan 0.000 0.491 293 T N 1.276 115.850 114.554 0.034 0.000 2.906 293 T HA 0.433 4.782 4.350 -0.000 0.000 0.295 293 T C 0.898 175.600 174.700 0.003 0.000 1.075 293 T CA -0.947 61.177 62.100 0.041 0.000 1.005 293 T CB 1.333 70.267 68.868 0.110 0.000 1.136 293 T HN 0.653 nan 8.240 nan 0.000 0.498 294 K N 0.229 120.583 120.400 -0.076 0.000 2.360 294 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 294 K C 1.070 177.542 176.600 -0.214 0.000 1.046 294 K CA 1.319 57.503 56.287 -0.172 0.000 0.940 294 K CB -0.430 31.913 32.500 -0.263 0.000 0.748 294 K HN 0.678 nan 8.250 nan 0.000 0.465 295 H N 0.365 119.442 119.070 0.011 0.000 2.563 295 H HA 0.223 4.778 4.556 -0.000 0.000 0.264 295 H C 1.126 176.460 175.328 0.009 0.000 0.957 295 H CA 0.892 56.946 56.048 0.010 0.000 1.173 295 H CB 0.936 30.704 29.762 0.010 0.000 1.420 295 H HN 0.511 nan 8.280 nan 0.000 0.551 296 G N 0.409 109.271 108.800 0.104 0.000 2.346 296 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.294 296 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.294 296 G C -1.078 173.856 174.900 0.056 0.000 1.294 296 G CA -0.882 44.258 45.100 0.066 0.000 0.962 296 G HN -0.063 nan 8.290 nan 0.000 0.508 297 M N 0.888 120.512 119.600 0.041 0.000 2.188 297 M HA 0.582 5.062 4.480 -0.000 0.000 0.357 297 M C 0.350 176.671 176.300 0.035 0.000 1.204 297 M CA -0.863 54.457 55.300 0.033 0.000 1.095 297 M CB 0.584 33.199 32.600 0.025 0.000 1.604 297 M HN 1.351 nan 8.290 nan 0.000 0.464 298 V N 3.021 122.955 119.914 0.033 0.000 2.531 298 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 298 V C -0.541 175.570 176.094 0.028 0.000 1.034 298 V CA -0.873 61.445 62.300 0.030 0.000 0.865 298 V CB 1.835 33.676 31.823 0.031 0.000 0.995 298 V HN 0.862 nan 8.190 nan 0.000 0.424 299 K N 3.268 123.685 120.400 0.028 0.000 2.218 299 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 299 K C 1.093 177.710 176.600 0.029 0.000 1.022 299 K CA 0.376 56.677 56.287 0.025 0.000 0.946 299 K CB 1.470 33.987 32.500 0.028 0.000 1.000 299 K HN 0.945 nan 8.250 nan 0.000 0.468 300 T N -2.313 112.260 114.554 0.031 0.000 3.040 300 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 300 T C 0.629 175.360 174.700 0.051 0.000 1.058 300 T CA 0.085 62.231 62.100 0.076 0.000 0.988 300 T CB -0.059 68.898 68.868 0.148 0.000 0.993 300 T HN 0.438 nan 8.240 nan 0.000 0.519 301 D N 1.803 122.162 120.400 -0.069 0.000 2.220 301 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 301 D C 1.379 177.407 176.300 -0.454 0.000 1.001 301 D CA 1.342 55.183 54.000 -0.265 0.000 0.875 301 D CB -0.213 40.353 40.800 -0.390 0.000 0.921 301 D HN 0.558 nan 8.370 nan 0.000 0.454 302 H N -0.985 118.110 119.070 0.040 0.000 2.592 302 H HA 0.306 4.862 4.556 -0.000 0.000 0.279 302 H C 0.270 175.596 175.328 -0.003 0.000 1.089 302 H CA -0.346 55.713 56.048 0.018 0.000 1.150 302 H CB 0.396 30.148 29.762 -0.018 0.000 1.575 302 H HN 0.165 nan 8.280 nan 0.000 0.547 303 I N 2.180 122.769 120.570 0.032 0.000 2.529 303 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 303 I C 0.114 176.107 176.117 -0.206 0.000 1.082 303 I CA -0.534 60.682 61.300 -0.140 0.000 1.406 303 I CB 1.042 38.867 38.000 -0.292 0.000 1.405 303 I HN -0.047 nan 8.210 nan 0.000 0.548 304 L N 8.189 129.276 121.223 -0.227 0.000 2.290 304 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 304 L C -1.183 175.504 176.870 -0.305 0.000 1.078 304 L CA 0.468 55.236 54.840 -0.120 0.000 0.815 304 L CB 0.208 42.258 42.059 -0.015 0.000 1.162 304 L HN 0.214 nan 8.230 nan 0.000 0.435 305 F N 6.010 125.976 119.950 0.028 0.000 2.444 305 F HA 0.552 5.079 4.527 -0.000 0.000 0.342 305 F C 0.017 175.820 175.800 0.005 0.000 1.121 305 F CA -0.402 57.601 58.000 0.005 0.000 0.997 305 F CB 1.306 40.289 39.000 -0.027 0.000 1.130 305 F HN 0.269 nan 8.300 nan 0.000 0.454 306 I N 3.488 124.139 120.570 0.136 0.000 2.389 306 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 306 I C -0.368 175.623 176.117 -0.209 0.000 0.999 306 I CA -0.705 60.620 61.300 0.042 0.000 1.129 306 I CB 1.534 39.640 38.000 0.177 0.000 1.288 306 I HN 0.650 nan 8.210 nan 0.000 0.444 307 A N 4.771 127.491 122.820 -0.166 0.000 2.325 307 A HA 0.881 5.201 4.320 -0.000 0.000 0.333 307 A C -0.189 177.256 177.584 -0.231 0.000 1.155 307 A CA -0.414 51.481 52.037 -0.236 0.000 0.814 307 A CB 1.400 20.363 19.000 -0.061 0.000 1.206 307 A HN 0.723 nan 8.150 nan 0.000 0.482 308 S N 0.143 115.691 115.700 -0.254 0.000 2.632 308 S HA 0.960 5.430 4.470 -0.000 0.000 0.289 308 S C -0.305 174.294 174.600 -0.002 0.000 1.115 308 S CA -0.127 58.039 58.200 -0.057 0.000 0.889 308 S CB 1.773 64.979 63.200 0.010 0.000 1.116 308 S HN 2.401 nan 8.310 nan 0.000 0.486 309 G N -0.776 108.058 108.800 0.055 0.000 2.411 309 G HA2 0.631 4.591 3.960 -0.000 0.000 0.295 309 G HA3 0.631 4.591 3.960 -0.000 0.000 0.295 309 G C 0.033 174.930 174.900 -0.005 0.000 1.542 309 G CA -0.136 44.878 45.100 -0.144 0.000 0.814 309 G HN 1.303 nan 8.290 nan 0.000 0.557 310 A N 0.004 122.762 122.820 -0.103 0.000 2.044 310 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 310 A C 1.008 178.671 177.584 0.132 0.000 1.169 310 A CA 0.637 52.697 52.037 0.038 0.000 0.724 310 A CB -0.524 18.480 19.000 0.007 0.000 0.840 310 A HN 1.545 nan 8.150 nan 0.000 0.463 311 F N 0.128 120.090 119.950 0.021 0.000 2.829 311 F HA -0.306 4.221 4.527 0.000 0.000 0.237 311 F C 1.525 177.335 175.800 0.016 0.000 1.017 311 F CA 1.237 59.247 58.000 0.016 0.000 0.882 311 F CB -1.992 37.017 39.000 0.014 0.000 0.795 311 F HN 0.630 nan 8.300 nan 0.000 0.848 312 Q N -1.361 118.502 119.800 0.105 0.000 2.402 312 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 312 Q C 1.629 177.670 176.000 0.070 0.000 0.919 312 Q CA 1.275 57.126 55.803 0.080 0.000 0.923 312 Q CB 0.063 28.826 28.738 0.042 0.000 1.048 312 Q HN 0.552 nan 8.270 nan 0.000 0.515 313 V N -1.697 118.258 119.914 0.069 0.000 2.939 313 V HA 0.449 4.569 4.120 -0.000 0.000 0.228 313 V C 1.122 177.274 176.094 0.098 0.000 1.162 313 V CA 0.039 62.375 62.300 0.060 0.000 1.222 313 V CB -0.808 31.034 31.823 0.032 0.000 1.053 313 V HN 0.213 nan 8.190 nan 0.000 0.504 314 A N 1.282 124.178 122.820 0.127 0.000 2.386 314 A HA 0.635 4.955 4.320 -0.000 0.000 0.248 314 A C 0.269 178.057 177.584 0.340 0.000 1.082 314 A CA -0.191 51.965 52.037 0.198 0.000 0.789 314 A CB 0.036 19.154 19.000 0.196 0.000 1.025 314 A HN 0.654 nan 8.150 nan 0.000 0.490 315 R N 1.536 122.161 120.500 0.208 0.000 2.720 315 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 315 R C -2.082 174.128 176.300 -0.149 0.000 0.991 315 R CA -1.711 54.415 56.100 0.043 0.000 1.010 315 R CB 0.696 30.992 30.300 -0.006 0.000 1.141 315 R HN 0.390 nan 8.270 nan 0.000 0.494 316 P HA -0.177 nan 4.420 nan 0.000 0.218 316 P C 0.726 177.893 177.300 -0.222 0.000 1.148 316 P CA 1.293 64.014 63.100 -0.633 0.000 0.822 316 P CB 0.192 31.500 31.700 -0.654 0.000 0.784 317 S N -1.549 114.063 115.700 -0.147 0.000 2.595 317 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 317 S C 1.183 175.765 174.600 -0.030 0.000 0.974 317 S CA 1.047 59.203 58.200 -0.074 0.000 0.942 317 S CB -1.107 62.059 63.200 -0.057 0.000 0.766 317 S HN 0.096 nan 8.310 nan 0.000 0.536 318 D N 1.135 121.533 120.400 -0.005 0.000 2.323 318 D HA 0.244 4.884 4.640 -0.000 0.000 0.209 318 D C 0.462 176.788 176.300 0.043 0.000 0.973 318 D CA 0.139 54.162 54.000 0.037 0.000 0.874 318 D CB -0.143 40.708 40.800 0.085 0.000 0.930 318 D HN 0.425 nan 8.370 nan 0.000 0.521 319 L N 1.436 122.682 121.223 0.038 0.000 2.473 319 L HA 0.155 4.495 4.340 -0.000 0.000 0.268 319 L C 0.925 177.797 176.870 0.005 0.000 1.215 319 L CA -0.673 54.187 54.840 0.034 0.000 0.823 319 L CB 0.353 42.431 42.059 0.031 0.000 1.099 319 L HN 0.039 nan 8.230 nan 0.000 0.483 320 I N -0.815 119.753 120.570 -0.003 0.000 2.813 320 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 320 I C -1.743 174.361 176.117 -0.022 0.000 1.196 320 I CA -1.403 59.889 61.300 -0.014 0.000 1.421 320 I CB -0.164 37.823 38.000 -0.022 0.000 1.365 320 I HN 0.423 nan 8.210 nan 0.000 0.591 321 P HA -0.169 nan 4.420 nan 0.000 0.216 321 P C 1.120 178.400 177.300 -0.032 0.000 1.153 321 P CA 1.542 64.626 63.100 -0.026 0.000 0.858 321 P CB 0.143 31.829 31.700 -0.023 0.000 0.789 322 E N -1.081 119.097 120.200 -0.037 0.000 2.110 322 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 322 E C 1.825 178.392 176.600 -0.055 0.000 0.988 322 E CA 0.834 57.206 56.400 -0.045 0.000 0.804 322 E CB -1.059 28.610 29.700 -0.051 0.000 0.745 322 E HN 0.111 nan 8.360 nan 0.000 0.458 323 L N 0.671 121.861 121.223 -0.055 0.000 2.072 323 L HA -0.115 4.224 4.340 -0.000 0.000 0.205 323 L C 1.987 178.827 176.870 -0.049 0.000 1.079 323 L CA 1.674 56.477 54.840 -0.063 0.000 0.752 323 L CB -0.388 41.638 42.059 -0.055 0.000 0.906 323 L HN 0.106 nan 8.230 nan 0.000 0.436 324 Q N -0.935 118.841 119.800 -0.039 0.000 2.096 324 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 324 Q C 2.017 177.996 176.000 -0.036 0.000 0.982 324 Q CA 1.512 57.292 55.803 -0.039 0.000 0.850 324 Q CB -0.584 28.131 28.738 -0.039 0.000 0.901 324 Q HN 0.663 nan 8.270 nan 0.000 0.422 325 G N 0.542 109.321 108.800 -0.035 0.000 2.470 325 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 325 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 325 G C 1.312 176.195 174.900 -0.029 0.000 1.121 325 G CA 0.267 45.349 45.100 -0.030 0.000 0.766 325 G HN 0.105 nan 8.290 nan 0.000 0.553 326 R N -0.382 120.094 120.500 -0.041 0.000 2.317 326 R HA 0.283 4.623 4.340 -0.000 0.000 0.208 326 R C 0.306 176.591 176.300 -0.026 0.000 0.914 326 R CA -0.058 56.016 56.100 -0.043 0.000 1.060 326 R CB -0.060 30.189 30.300 -0.085 0.000 1.015 326 R HN 0.327 nan 8.270 nan 0.000 0.498 327 L N 2.628 123.838 121.223 -0.021 0.000 2.679 327 L HA 0.255 4.595 4.340 -0.000 0.000 0.238 327 L C -1.454 175.413 176.870 -0.006 0.000 1.330 327 L CA -1.303 53.533 54.840 -0.006 0.000 0.935 327 L CB 1.608 43.660 42.059 -0.012 0.000 1.243 327 L HN -0.149 nan 8.230 nan 0.000 0.484 328 P HA -0.164 nan 4.420 nan 0.000 0.214 328 P C 0.702 178.005 177.300 0.004 0.000 1.163 328 P CA 1.168 64.269 63.100 0.002 0.000 0.883 328 P CB 0.482 32.188 31.700 0.011 0.000 0.788 329 I N 1.370 121.950 120.570 0.016 0.000 2.452 329 I HA 0.098 4.267 4.170 -0.000 0.000 0.287 329 I C 0.734 176.860 176.117 0.014 0.000 1.079 329 I CA -0.165 61.147 61.300 0.019 0.000 1.387 329 I CB 0.233 38.253 38.000 0.034 0.000 1.404 329 I HN -0.151 nan 8.210 nan 0.000 0.522 330 R N 6.288 126.790 120.500 0.004 0.000 2.393 330 R HA 0.656 4.996 4.340 -0.000 0.000 0.315 330 R C -0.950 175.357 176.300 0.010 0.000 0.952 330 R CA -0.787 55.311 56.100 -0.005 0.000 0.842 330 R CB 2.034 32.313 30.300 -0.036 0.000 1.163 330 R HN 0.442 nan 8.270 nan 0.000 0.450 331 V N 1.552 121.482 119.914 0.027 0.000 2.876 331 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 331 V C -0.984 175.139 176.094 0.049 0.000 1.085 331 V CA -0.750 61.572 62.300 0.037 0.000 0.945 331 V CB 2.793 34.644 31.823 0.047 0.000 1.017 331 V HN 0.723 nan 8.190 nan 0.000 0.428 332 E N 3.338 123.565 120.200 0.045 0.000 2.191 332 E HA 0.700 5.050 4.350 -0.000 0.000 0.274 332 E C -1.404 175.232 176.600 0.060 0.000 0.948 332 E CA -0.327 56.106 56.400 0.055 0.000 0.802 332 E CB 1.829 31.554 29.700 0.042 0.000 1.137 332 E HN 0.642 nan 8.360 nan 0.000 0.397 333 L N 1.998 123.264 121.223 0.072 0.000 2.334 333 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 333 L C 0.307 177.214 176.870 0.061 0.000 1.014 333 L CA -0.509 54.373 54.840 0.069 0.000 0.815 333 L CB 1.799 43.909 42.059 0.085 0.000 1.268 333 L HN 0.628 nan 8.230 nan 0.000 0.428 334 T N -0.467 114.117 114.554 0.050 0.000 2.881 334 T HA 0.809 5.159 4.350 -0.000 0.000 0.278 334 T C 0.171 174.898 174.700 0.045 0.000 0.982 334 T CA -0.674 61.451 62.100 0.042 0.000 0.989 334 T CB 1.293 70.178 68.868 0.028 0.000 1.058 334 T HN 0.700 nan 8.240 nan 0.000 0.529 335 A N 1.247 124.091 122.820 0.040 0.000 2.351 335 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 335 A C -0.167 177.425 177.584 0.014 0.000 1.087 335 A CA -0.710 51.351 52.037 0.040 0.000 0.798 335 A CB -0.231 18.795 19.000 0.043 0.000 1.033 335 A HN 0.682 nan 8.150 nan 0.000 0.488 336 L N 1.369 122.587 121.223 -0.008 0.000 2.326 336 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 336 L C 0.975 177.692 176.870 -0.255 0.000 1.092 336 L CA 0.565 55.328 54.840 -0.129 0.000 0.810 336 L CB 1.096 43.093 42.059 -0.103 0.000 1.153 336 L HN 0.779 nan 8.230 nan 0.000 0.439 337 S N 1.584 117.102 115.700 -0.302 0.000 2.722 337 S HA 0.653 5.123 4.470 -0.000 0.000 0.292 337 S C 1.233 175.491 174.600 -0.570 0.000 1.135 337 S CA 0.021 58.013 58.200 -0.347 0.000 1.003 337 S CB 1.444 64.491 63.200 -0.256 0.000 1.067 337 S HN 0.729 nan 8.310 nan 0.000 0.546 338 A N 2.427 124.879 122.820 -0.614 0.000 1.908 338 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 338 A C 2.339 179.856 177.584 -0.111 0.000 1.181 338 A CA 2.198 54.067 52.037 -0.279 0.000 0.627 338 A CB -1.604 17.192 19.000 -0.339 0.000 0.818 338 A HN 1.220 nan 8.150 nan 0.000 0.445 339 A N -0.018 122.702 122.820 -0.167 0.000 1.940 339 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 339 A C 1.741 179.304 177.584 -0.035 0.000 1.176 339 A CA 1.883 53.872 52.037 -0.079 0.000 0.631 339 A CB -0.553 18.391 19.000 -0.093 0.000 0.814 339 A HN 0.523 nan 8.150 nan 0.000 0.446 340 D N -0.698 119.653 120.400 -0.082 0.000 2.117 340 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 340 D C 1.626 178.003 176.300 0.128 0.000 0.982 340 D CA 0.922 54.911 54.000 -0.018 0.000 0.828 340 D CB -0.445 40.309 40.800 -0.076 0.000 0.967 340 D HN 0.389 nan 8.370 nan 0.000 0.464 341 F N 1.870 121.841 119.950 0.035 0.000 2.069 341 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 341 F C 2.413 178.217 175.800 0.006 0.000 1.113 341 F CA 0.682 58.704 58.000 0.036 0.000 1.214 341 F CB -1.066 37.975 39.000 0.068 0.000 0.978 341 F HN 0.025 nan 8.300 nan 0.000 0.474 342 E N -0.150 120.174 120.200 0.206 0.000 2.086 342 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 342 E C 2.301 178.936 176.600 0.058 0.000 1.012 342 E CA 1.778 58.234 56.400 0.093 0.000 0.812 342 E CB -0.229 29.504 29.700 0.056 0.000 0.743 342 E HN 0.419 nan 8.360 nan 0.000 0.453 343 R N 0.185 120.722 120.500 0.061 0.000 2.075 343 R HA -0.086 4.253 4.340 -0.000 0.000 0.232 343 R C 2.422 178.748 176.300 0.042 0.000 1.126 343 R CA 0.919 57.042 56.100 0.038 0.000 0.963 343 R CB -0.264 30.056 30.300 0.032 0.000 0.858 343 R HN 0.166 nan 8.270 nan 0.000 0.435 344 I N 1.107 121.727 120.570 0.082 0.000 2.208 344 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 344 I C 2.274 178.397 176.117 0.010 0.000 1.097 344 I CA 1.199 62.541 61.300 0.071 0.000 1.363 344 I CB -0.972 37.107 38.000 0.131 0.000 1.051 344 I HN 0.154 nan 8.210 nan 0.000 0.413 345 L N 0.589 121.806 121.223 -0.011 0.000 2.129 345 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 345 L C 2.351 179.156 176.870 -0.108 0.000 1.087 345 L CA 2.638 57.425 54.840 -0.087 0.000 0.757 345 L CB -1.431 40.571 42.059 -0.096 0.000 0.896 345 L HN 0.542 nan 8.230 nan 0.000 0.434 346 T N -7.784 106.732 114.554 -0.063 0.000 2.992 346 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 346 T C 1.457 176.139 174.700 -0.028 0.000 0.938 346 T CA -0.111 61.951 62.100 -0.065 0.000 0.895 346 T CB 0.154 68.984 68.868 -0.064 0.000 1.221 346 T HN 0.187 nan 8.240 nan 0.000 0.512 347 E N 1.908 122.103 120.200 -0.009 0.000 2.072 347 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 347 E C -1.608 175.005 176.600 0.023 0.000 0.982 347 E CA 0.259 56.662 56.400 0.005 0.000 0.803 347 E CB -0.895 28.809 29.700 0.006 0.000 0.755 347 E HN 0.464 nan 8.360 nan 0.000 0.453 348 P HA -0.037 nan 4.420 nan 0.000 0.270 348 P C -0.615 176.744 177.300 0.098 0.000 1.223 348 P CA 0.443 63.557 63.100 0.023 0.000 0.785 348 P CB 0.379 32.098 31.700 0.032 0.000 0.923 349 H N 0.949 119.936 119.070 -0.138 0.000 2.815 349 H HA 0.251 4.807 4.556 -0.000 0.000 0.350 349 H C 0.794 176.124 175.328 0.003 0.000 1.080 349 H CA -0.031 55.969 56.048 -0.081 0.000 1.433 349 H CB 0.297 29.990 29.762 -0.115 0.000 1.432 349 H HN 0.621 nan 8.280 nan 0.000 0.592 350 A N 2.688 125.564 122.820 0.093 0.000 2.610 350 A HA -0.225 4.095 4.320 -0.000 0.000 0.299 350 A C 0.965 178.575 177.584 0.043 0.000 1.487 350 A CA 0.637 52.707 52.037 0.055 0.000 0.743 350 A CB -2.068 16.977 19.000 0.075 0.000 1.070 350 A HN 0.753 nan 8.150 nan 0.000 0.439 351 S N -0.850 114.860 115.700 0.018 0.000 2.626 351 S HA 0.609 5.079 4.470 -0.000 0.000 0.257 351 S C 1.397 175.974 174.600 -0.038 0.000 1.288 351 S CA -0.164 58.031 58.200 -0.008 0.000 0.980 351 S CB 0.594 63.775 63.200 -0.032 0.000 0.975 351 S HN 0.644 nan 8.310 nan 0.000 0.577 352 L N 0.823 122.003 121.223 -0.072 0.000 1.994 352 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 352 L C 3.202 180.063 176.870 -0.014 0.000 1.071 352 L CA 1.889 56.696 54.840 -0.055 0.000 0.745 352 L CB -1.418 40.575 42.059 -0.111 0.000 0.892 352 L HN 1.041 nan 8.230 nan 0.000 0.431 353 T N -3.012 111.412 114.554 -0.216 0.000 2.720 353 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 353 T C 1.570 176.204 174.700 -0.109 0.000 1.037 353 T CA 1.497 63.313 62.100 -0.473 0.000 1.144 353 T CB -0.427 67.953 68.868 -0.814 0.000 0.864 353 T HN 0.382 nan 8.240 nan 0.000 0.444 354 E N 1.282 121.444 120.200 -0.064 0.000 2.051 354 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 354 E C 2.670 179.284 176.600 0.024 0.000 0.991 354 E CA 1.345 57.743 56.400 -0.003 0.000 0.799 354 E CB -0.237 29.450 29.700 -0.021 0.000 0.748 354 E HN 0.653 nan 8.360 nan 0.000 0.449 355 Q N -0.188 119.606 119.800 -0.010 0.000 2.061 355 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 355 Q C 1.959 177.925 176.000 -0.056 0.000 0.984 355 Q CA 1.663 57.428 55.803 -0.065 0.000 0.846 355 Q CB -0.251 28.397 28.738 -0.150 0.000 0.902 355 Q HN 0.398 nan 8.270 nan 0.000 0.421 356 Y N 0.821 121.151 120.300 0.051 0.000 2.181 356 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 356 Y C 2.372 178.345 175.900 0.121 0.000 1.146 356 Y CA 1.174 59.339 58.100 0.107 0.000 1.164 356 Y CB 0.019 38.597 38.460 0.197 0.000 0.982 356 Y HN -0.003 nan 8.280 nan 0.000 0.515 357 K N -0.163 120.428 120.400 0.319 0.000 2.044 357 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 357 K C 2.314 178.984 176.600 0.117 0.000 1.049 357 K CA 1.363 57.780 56.287 0.217 0.000 0.927 357 K CB -0.380 32.235 32.500 0.193 0.000 0.713 357 K HN 0.321 nan 8.250 nan 0.000 0.443 358 A N 0.839 123.707 122.820 0.080 0.000 1.930 358 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 358 A C 1.953 179.555 177.584 0.030 0.000 1.175 358 A CA 1.007 53.066 52.037 0.037 0.000 0.627 358 A CB -0.334 18.673 19.000 0.012 0.000 0.815 358 A HN 0.099 nan 8.150 nan 0.000 0.443 359 L N -0.788 120.454 121.223 0.031 0.000 2.017 359 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 359 L C 2.591 179.490 176.870 0.048 0.000 1.073 359 L CA 1.692 56.545 54.840 0.022 0.000 0.745 359 L CB -1.153 40.904 42.059 -0.003 0.000 0.894 359 L HN 0.314 nan 8.230 nan 0.000 0.432 360 M N -0.919 118.731 119.600 0.084 0.000 2.229 360 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 360 M C 2.378 178.698 176.300 0.033 0.000 1.063 360 M CA 1.510 56.848 55.300 0.064 0.000 1.114 360 M CB -1.578 31.065 32.600 0.071 0.000 1.387 360 M HN 0.261 nan 8.290 nan 0.000 0.420 361 A N 0.475 123.314 122.820 0.033 0.000 2.024 361 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 361 A C 2.273 179.863 177.584 0.009 0.000 1.164 361 A CA 2.245 54.293 52.037 0.017 0.000 0.643 361 A CB -1.175 17.835 19.000 0.018 0.000 0.806 361 A HN 0.633 nan 8.150 nan 0.000 0.451 362 T N -2.509 112.051 114.554 0.010 0.000 2.915 362 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 362 T C 1.137 175.836 174.700 -0.001 0.000 1.071 362 T CA 1.299 63.400 62.100 0.003 0.000 1.132 362 T CB -0.173 68.696 68.868 0.001 0.000 0.878 362 T HN 0.448 nan 8.240 nan 0.000 0.479 363 E N 1.163 121.363 120.200 0.000 0.000 2.437 363 E HA 0.253 4.603 4.350 -0.000 0.000 0.189 363 E C 1.428 178.023 176.600 -0.009 0.000 1.054 363 E CA 0.362 56.758 56.400 -0.007 0.000 0.874 363 E CB -0.110 29.585 29.700 -0.008 0.000 1.011 363 E HN 0.742 nan 8.360 nan 0.000 0.474 364 G N 1.113 109.910 108.800 -0.005 0.000 2.179 364 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 364 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 364 G C 0.280 175.175 174.900 -0.008 0.000 1.010 364 G CA 0.468 45.564 45.100 -0.007 0.000 0.736 364 G HN 0.190 nan 8.290 nan 0.000 0.513 365 V N 0.746 120.656 119.914 -0.006 0.000 2.483 365 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 365 V C 0.123 176.210 176.094 -0.012 0.000 1.035 365 V CA -1.168 61.125 62.300 -0.011 0.000 0.896 365 V CB 1.883 33.700 31.823 -0.009 0.000 0.986 365 V HN 0.363 nan 8.190 nan 0.000 0.447 366 N N 5.280 123.965 118.700 -0.024 0.000 2.469 366 N HA 0.475 5.215 4.740 -0.000 0.000 0.253 366 N C -0.741 174.734 175.510 -0.059 0.000 0.970 366 N CA -0.340 52.693 53.050 -0.028 0.000 0.940 366 N CB 1.274 39.746 38.487 -0.025 0.000 1.128 366 N HN 0.766 nan 8.380 nan 0.000 0.503 367 I N 0.026 120.557 120.570 -0.065 0.000 2.863 367 I HA 0.942 5.112 4.170 -0.000 0.000 0.311 367 I C -0.628 175.399 176.117 -0.150 0.000 1.026 367 I CA -1.103 60.101 61.300 -0.160 0.000 1.077 367 I CB 2.112 39.983 38.000 -0.214 0.000 1.262 367 I HN 0.424 nan 8.210 nan 0.000 0.461 368 A N 3.031 125.675 122.820 -0.294 0.000 2.566 368 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 368 A C -1.664 175.726 177.584 -0.323 0.000 1.059 368 A CA -0.388 51.551 52.037 -0.162 0.000 0.691 368 A CB 1.134 20.086 19.000 -0.080 0.000 1.282 368 A HN 0.588 nan 8.150 nan 0.000 0.401 369 F N 1.148 121.060 119.950 -0.063 0.000 2.469 369 F HA 0.643 5.170 4.527 -0.000 0.000 0.332 369 F C 1.175 176.949 175.800 -0.043 0.000 1.103 369 F CA -0.158 57.803 58.000 -0.066 0.000 0.979 369 F CB 2.362 41.330 39.000 -0.054 0.000 1.137 369 F HN 0.614 nan 8.300 nan 0.000 0.463 370 T N -2.055 112.566 114.554 0.111 0.000 2.928 370 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 370 T C 1.043 175.789 174.700 0.077 0.000 1.008 370 T CA -0.529 61.611 62.100 0.067 0.000 1.057 370 T CB 1.456 70.341 68.868 0.028 0.000 1.018 370 T HN 0.600 nan 8.240 nan 0.000 0.493 371 T N 1.314 115.899 114.554 0.052 0.000 2.685 371 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 371 T C 1.405 176.130 174.700 0.042 0.000 1.034 371 T CA 1.848 63.973 62.100 0.041 0.000 1.149 371 T CB -0.487 68.397 68.868 0.027 0.000 0.860 371 T HN 0.693 nan 8.240 nan 0.000 0.449 372 D N 0.591 121.015 120.400 0.040 0.000 2.183 372 D HA 0.081 4.721 4.640 -0.000 0.000 0.203 372 D C 2.332 178.664 176.300 0.054 0.000 0.969 372 D CA 0.908 54.932 54.000 0.040 0.000 0.842 372 D CB -0.191 40.629 40.800 0.033 0.000 0.957 372 D HN 0.416 nan 8.370 nan 0.000 0.484 373 A N 0.943 123.804 122.820 0.068 0.000 1.855 373 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 373 A C 2.552 180.193 177.584 0.096 0.000 1.191 373 A CA 1.070 53.162 52.037 0.091 0.000 0.613 373 A CB -0.891 18.176 19.000 0.112 0.000 0.829 373 A HN 0.100 nan 8.150 nan 0.000 0.442 374 V N 0.448 120.418 119.914 0.093 0.000 2.282 374 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 374 V C 2.479 178.603 176.094 0.051 0.000 1.057 374 V CA 2.572 64.904 62.300 0.053 0.000 1.032 374 V CB -0.725 31.114 31.823 0.027 0.000 0.645 374 V HN 0.578 nan 8.190 nan 0.000 0.447 375 K N -0.489 119.942 120.400 0.051 0.000 2.211 375 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 375 K C 2.204 178.841 176.600 0.062 0.000 1.050 375 K CA 1.175 57.493 56.287 0.051 0.000 0.945 375 K CB -0.139 32.382 32.500 0.036 0.000 0.732 375 K HN 0.234 nan 8.250 nan 0.000 0.451 376 K N 1.428 121.866 120.400 0.063 0.000 2.031 376 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 376 K C 1.766 178.409 176.600 0.073 0.000 1.049 376 K CA 0.948 57.275 56.287 0.067 0.000 0.939 376 K CB -0.085 32.456 32.500 0.067 0.000 0.717 376 K HN 0.013 nan 8.250 nan 0.000 0.438 377 I N 0.354 120.964 120.570 0.066 0.000 2.163 377 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 377 I C 2.204 178.349 176.117 0.047 0.000 1.085 377 I CA 1.455 62.782 61.300 0.045 0.000 1.347 377 I CB -0.385 37.627 38.000 0.021 0.000 1.044 377 I HN 0.198 nan 8.210 nan 0.000 0.408 378 A N 0.209 123.078 122.820 0.082 0.000 1.969 378 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 378 A C 2.190 179.954 177.584 0.300 0.000 1.169 378 A CA 1.911 54.060 52.037 0.187 0.000 0.635 378 A CB -0.474 18.667 19.000 0.235 0.000 0.810 378 A HN 0.439 nan 8.150 nan 0.000 0.445 379 E N 0.589 120.905 120.200 0.194 0.000 2.072 379 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 379 E C 1.963 178.702 176.600 0.230 0.000 0.985 379 E CA 1.670 58.189 56.400 0.199 0.000 0.801 379 E CB -0.530 29.238 29.700 0.113 0.000 0.750 379 E HN 0.425 nan 8.360 nan 0.000 0.452 380 A N 0.879 123.791 122.820 0.153 0.000 1.898 380 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 380 A C 2.462 180.121 177.584 0.125 0.000 1.181 380 A CA 2.038 54.146 52.037 0.118 0.000 0.620 380 A CB -1.040 18.002 19.000 0.070 0.000 0.819 380 A HN 0.394 nan 8.150 nan 0.000 0.442 381 A N -1.178 121.708 122.820 0.110 0.000 1.902 381 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 381 A C 2.074 179.811 177.584 0.255 0.000 1.181 381 A CA 1.642 53.703 52.037 0.041 0.000 0.623 381 A CB -0.730 18.106 19.000 -0.275 0.000 0.818 381 A HN 0.665 nan 8.150 nan 0.000 0.443 382 F N 0.336 120.520 119.950 0.390 0.000 2.146 382 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 382 F C 2.316 178.224 175.800 0.181 0.000 1.096 382 F CA 1.958 60.191 58.000 0.389 0.000 1.275 382 F CB -0.144 39.001 39.000 0.242 0.000 1.008 382 F HN 0.187 nan 8.300 nan 0.000 0.480 383 R N 0.243 120.910 120.500 0.277 0.000 2.083 383 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 383 R C 2.301 178.617 176.300 0.027 0.000 1.137 383 R CA 1.887 58.078 56.100 0.152 0.000 0.951 383 R CB -1.215 29.178 30.300 0.154 0.000 0.851 383 R HN 0.348 nan 8.270 nan 0.000 0.434 384 V N 0.767 120.701 119.914 0.032 0.000 2.453 384 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 384 V C 1.381 177.455 176.094 -0.034 0.000 1.048 384 V CA 1.991 64.294 62.300 0.004 0.000 1.049 384 V CB -0.445 31.387 31.823 0.016 0.000 0.672 384 V HN 0.408 nan 8.190 nan 0.000 0.457 385 N N 0.355 119.019 118.700 -0.059 0.000 2.166 385 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 385 N C 1.836 177.254 175.510 -0.154 0.000 1.019 385 N CA 1.851 54.850 53.050 -0.086 0.000 0.856 385 N CB -0.226 38.220 38.487 -0.068 0.000 0.993 385 N HN 0.756 nan 8.380 nan 0.000 0.426 386 E N 0.311 120.357 120.200 -0.257 0.000 2.158 386 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 386 E C 1.001 177.546 176.600 -0.092 0.000 0.982 386 E CA 0.799 57.061 56.400 -0.230 0.000 0.823 386 E CB 0.297 29.798 29.700 -0.331 0.000 0.766 386 E HN 0.084 nan 8.360 nan 0.000 0.468 387 K N -0.022 120.344 120.400 -0.056 0.000 2.242 387 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 387 K C 1.864 178.457 176.600 -0.011 0.000 1.050 387 K CA 1.252 57.529 56.287 -0.017 0.000 0.981 387 K CB 0.064 32.566 32.500 0.002 0.000 0.795 387 K HN 0.280 nan 8.250 nan 0.000 0.477 388 T N -1.010 113.534 114.554 -0.016 0.000 2.281 388 T HA 0.178 4.528 4.350 -0.000 0.000 0.180 388 T C -0.141 174.551 174.700 -0.013 0.000 0.683 388 T CA -0.327 61.769 62.100 -0.007 0.000 1.735 388 T CB 0.096 68.964 68.868 0.000 0.000 3.036 388 T HN -0.074 nan 8.240 nan 0.000 0.399 389 E N 1.796 121.990 120.200 -0.010 0.000 2.133 389 E HA 0.356 4.706 4.350 -0.000 0.000 0.274 389 E C -0.917 175.677 176.600 -0.011 0.000 0.930 389 E CA -0.636 55.759 56.400 -0.009 0.000 0.770 389 E CB 0.783 30.482 29.700 -0.002 0.000 1.104 389 E HN 0.476 nan 8.360 nan 0.000 0.403 390 N N 4.992 123.683 118.700 -0.016 0.000 2.405 390 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 390 N C 0.240 175.762 175.510 0.019 0.000 1.152 390 N CA 0.018 53.061 53.050 -0.011 0.000 0.948 390 N CB 0.378 38.850 38.487 -0.025 0.000 1.111 390 N HN 0.716 nan 8.380 nan 0.000 0.485 391 I N 0.874 121.466 120.570 0.037 0.000 3.927 391 I HA 0.413 4.583 4.170 -0.000 0.000 0.332 391 I C 0.878 177.044 176.117 0.081 0.000 1.485 391 I CA -0.472 60.856 61.300 0.047 0.000 1.131 391 I CB -0.130 37.890 38.000 0.033 0.000 1.092 391 I HN 0.491 nan 8.210 nan 0.000 0.410 392 G N 2.033 110.909 108.800 0.126 0.000 2.601 392 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 392 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 392 G C 0.762 175.807 174.900 0.243 0.000 1.294 392 G CA 0.323 45.545 45.100 0.204 0.000 0.912 392 G HN 0.769 nan 8.290 nan 0.000 0.574 393 A N -0.775 122.204 122.820 0.265 0.000 2.234 393 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 393 A C 2.372 180.009 177.584 0.088 0.000 1.167 393 A CA 2.229 54.372 52.037 0.177 0.000 0.698 393 A CB -0.343 18.787 19.000 0.216 0.000 0.779 393 A HN 0.562 nan 8.150 nan 0.000 0.475 394 R N -0.527 120.043 120.500 0.117 0.000 2.148 394 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 394 R C 2.053 178.419 176.300 0.109 0.000 1.103 394 R CA 1.224 57.416 56.100 0.154 0.000 0.983 394 R CB -0.537 29.799 30.300 0.060 0.000 0.874 394 R HN 0.512 nan 8.270 nan 0.000 0.451 395 R N 1.116 121.615 120.500 -0.001 0.000 2.127 395 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 395 R C 2.100 178.325 176.300 -0.126 0.000 1.134 395 R CA 1.153 57.217 56.100 -0.060 0.000 0.975 395 R CB -0.722 29.521 30.300 -0.095 0.000 0.865 395 R HN 0.215 nan 8.270 nan 0.000 0.447 396 L N -0.760 120.322 121.223 -0.236 0.000 2.131 396 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 396 L C 2.252 178.991 176.870 -0.218 0.000 1.092 396 L CA 1.314 55.978 54.840 -0.293 0.000 0.759 396 L CB -0.603 41.224 42.059 -0.386 0.000 0.903 396 L HN 0.379 nan 8.230 nan 0.000 0.435 397 H N -0.943 118.098 119.070 -0.048 0.000 2.395 397 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 397 H C 2.299 177.643 175.328 0.027 0.000 1.070 397 H CA 1.812 57.869 56.048 0.015 0.000 1.356 397 H CB -0.034 29.733 29.762 0.010 0.000 1.401 397 H HN 0.304 nan 8.280 nan 0.000 0.524 398 T N 0.667 115.284 114.554 0.105 0.000 2.770 398 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 398 T C 2.427 177.147 174.700 0.032 0.000 1.039 398 T CA 0.937 63.076 62.100 0.064 0.000 1.142 398 T CB -0.305 68.586 68.868 0.040 0.000 0.868 398 T HN 0.052 nan 8.240 nan 0.000 0.435 399 V N 1.805 121.716 119.914 -0.005 0.000 2.358 399 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 399 V C 2.572 178.659 176.094 -0.011 0.000 1.047 399 V CA 1.255 63.547 62.300 -0.014 0.000 1.035 399 V CB -0.506 31.293 31.823 -0.040 0.000 0.658 399 V HN 0.440 nan 8.190 nan 0.000 0.452 400 M N -0.616 118.969 119.600 -0.025 0.000 2.279 400 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 400 M C 2.160 178.446 176.300 -0.023 0.000 1.062 400 M CA 1.463 56.733 55.300 -0.049 0.000 1.099 400 M CB -0.991 31.593 32.600 -0.027 0.000 1.394 400 M HN 0.366 nan 8.290 nan 0.000 0.426 401 E N 0.585 120.826 120.200 0.069 0.000 2.046 401 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 401 E C 2.015 178.650 176.600 0.057 0.000 0.982 401 E CA 1.398 57.861 56.400 0.105 0.000 0.800 401 E CB -0.038 29.738 29.700 0.125 0.000 0.756 401 E HN 0.349 nan 8.360 nan 0.000 0.449 402 R N -0.379 120.144 120.500 0.038 0.000 2.105 402 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 402 R C 2.345 178.659 176.300 0.023 0.000 1.135 402 R CA 1.273 57.388 56.100 0.026 0.000 0.967 402 R CB -0.403 29.907 30.300 0.017 0.000 0.861 402 R HN 0.206 nan 8.270 nan 0.000 0.442 403 L N 0.011 121.245 121.223 0.019 0.000 2.044 403 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 403 L C 1.681 178.582 176.870 0.052 0.000 1.075 403 L CA 1.773 56.640 54.840 0.045 0.000 0.747 403 L CB -0.085 41.996 42.059 0.037 0.000 0.903 403 L HN 0.102 nan 8.230 nan 0.000 0.435 404 M N -0.561 119.014 119.600 -0.041 0.000 2.561 404 M HA -0.029 4.451 4.480 -0.000 0.000 0.238 404 M C 1.522 177.860 176.300 0.062 0.000 1.131 404 M CA 0.432 55.698 55.300 -0.056 0.000 1.046 404 M CB -1.208 31.204 32.600 -0.313 0.000 1.532 404 M HN 0.378 nan 8.290 nan 0.000 0.497 405 D N 1.790 122.234 120.400 0.073 0.000 2.137 405 D HA -0.230 4.410 4.640 -0.000 0.000 0.189 405 D C 1.391 177.763 176.300 0.120 0.000 0.998 405 D CA 1.858 55.913 54.000 0.091 0.000 0.839 405 D CB 0.391 41.221 40.800 0.050 0.000 0.962 405 D HN 0.166 nan 8.370 nan 0.000 0.446 406 K N 0.656 121.117 120.400 0.100 0.000 2.020 406 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 406 K C 2.280 178.979 176.600 0.165 0.000 1.050 406 K CA 1.029 57.389 56.287 0.121 0.000 0.929 406 K CB -0.690 31.858 32.500 0.080 0.000 0.714 406 K HN 0.380 nan 8.250 nan 0.000 0.443 407 I N 0.217 120.875 120.570 0.146 0.000 2.226 407 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 407 I C 2.410 178.596 176.117 0.114 0.000 1.100 407 I CA 1.208 62.575 61.300 0.113 0.000 1.374 407 I CB -0.492 37.546 38.000 0.062 0.000 1.057 407 I HN 0.151 nan 8.210 nan 0.000 0.413 408 S N 0.756 116.543 115.700 0.145 0.000 2.370 408 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 408 S C 1.994 176.683 174.600 0.148 0.000 1.033 408 S CA 1.466 59.760 58.200 0.157 0.000 1.011 408 S CB -0.366 62.952 63.200 0.197 0.000 0.852 408 S HN 0.430 nan 8.310 nan 0.000 0.457 409 F N 1.763 121.744 119.950 0.051 0.000 2.128 409 F HA 0.060 4.587 4.527 -0.000 0.000 0.295 409 F C 2.502 178.321 175.800 0.031 0.000 1.100 409 F CA 1.630 59.653 58.000 0.038 0.000 1.260 409 F CB -0.527 38.492 39.000 0.032 0.000 1.009 409 F HN 0.149 nan 8.300 nan 0.000 0.476 410 S N 0.313 116.059 115.700 0.076 0.000 2.489 410 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 410 S C 2.244 176.815 174.600 -0.049 0.000 0.995 410 S CA 0.509 58.705 58.200 -0.007 0.000 0.934 410 S CB -0.610 62.639 63.200 0.080 0.000 0.771 410 S HN 0.507 nan 8.310 nan 0.000 0.522 411 A N 1.665 124.469 122.820 -0.026 0.000 1.944 411 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 411 A C 2.257 179.814 177.584 -0.045 0.000 1.237 411 A CA 2.337 54.361 52.037 -0.022 0.000 0.668 411 A CB -1.361 17.638 19.000 -0.002 0.000 0.830 411 A HN 0.500 nan 8.150 nan 0.000 0.471 412 S N -0.961 114.689 115.700 -0.084 0.000 2.442 412 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 412 S C 0.952 175.512 174.600 -0.065 0.000 1.007 412 S CA 1.358 59.511 58.200 -0.079 0.000 0.965 412 S CB -0.482 62.651 63.200 -0.113 0.000 0.773 412 S HN 0.571 nan 8.310 nan 0.000 0.504 413 D N 0.438 120.799 120.400 -0.066 0.000 2.340 413 D HA 0.212 4.852 4.640 -0.000 0.000 0.217 413 D C 0.349 176.635 176.300 -0.023 0.000 1.081 413 D CA 0.303 54.277 54.000 -0.043 0.000 0.842 413 D CB 0.252 41.028 40.800 -0.040 0.000 0.934 413 D HN 0.461 nan 8.370 nan 0.000 0.511 414 M N 0.139 119.726 119.600 -0.022 0.000 2.785 414 M HA 0.110 4.590 4.480 -0.000 0.000 0.374 414 M C 0.163 176.454 176.300 -0.014 0.000 1.221 414 M CA -0.529 54.763 55.300 -0.013 0.000 0.912 414 M CB 0.623 33.218 32.600 -0.008 0.000 1.355 414 M HN -0.257 nan 8.290 nan 0.000 0.513 415 N N 1.347 120.037 118.700 -0.016 0.000 2.294 415 N HA -0.038 4.702 4.740 -0.000 0.000 0.248 415 N C 1.254 176.757 175.510 -0.012 0.000 1.242 415 N CA 2.194 55.236 53.050 -0.014 0.000 0.848 415 N CB 0.797 39.275 38.487 -0.014 0.000 1.084 415 N HN 0.670 nan 8.380 nan 0.000 0.457 416 G N 1.361 110.154 108.800 -0.012 0.000 2.220 416 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.269 416 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.269 416 G C 0.285 175.177 174.900 -0.013 0.000 0.977 416 G CA 0.458 45.551 45.100 -0.011 0.000 0.634 416 G HN 0.640 nan 8.290 nan 0.000 0.539 417 Q N 0.173 119.964 119.800 -0.015 0.000 2.316 417 Q HA 0.598 4.938 4.340 -0.000 0.000 0.215 417 Q C 0.478 176.463 176.000 -0.027 0.000 1.020 417 Q CA 0.666 56.458 55.803 -0.018 0.000 0.970 417 Q CB 1.276 30.004 28.738 -0.015 0.000 1.187 417 Q HN 0.691 nan 8.270 nan 0.000 0.546 418 T N -2.568 111.965 114.554 -0.035 0.000 2.916 418 T HA 0.622 4.971 4.350 -0.000 0.000 0.298 418 T C -0.972 173.684 174.700 -0.074 0.000 1.031 418 T CA -0.653 61.415 62.100 -0.052 0.000 0.993 418 T CB 1.203 70.043 68.868 -0.047 0.000 1.045 418 T HN 0.207 nan 8.240 nan 0.000 0.454 419 V N 4.022 123.865 119.914 -0.119 0.000 2.680 419 V HA 0.596 4.715 4.120 -0.000 0.000 0.309 419 V C -0.211 175.732 176.094 -0.252 0.000 1.052 419 V CA -1.030 61.164 62.300 -0.176 0.000 0.908 419 V CB 1.953 33.648 31.823 -0.213 0.000 1.001 419 V HN 0.989 nan 8.190 nan 0.000 0.431 420 N N 3.597 122.137 118.700 -0.266 0.000 2.626 420 N HA 0.360 5.100 4.740 -0.000 0.000 0.249 420 N C -1.093 174.187 175.510 -0.384 0.000 1.021 420 N CA -0.456 52.432 53.050 -0.270 0.000 0.886 420 N CB 1.095 39.497 38.487 -0.141 0.000 1.149 420 N HN 0.518 nan 8.380 nan 0.000 0.517 421 I N 3.827 124.058 120.570 -0.565 0.000 2.406 421 I HA 0.018 4.188 4.170 -0.000 0.000 0.293 421 I C 0.464 176.447 176.117 -0.223 0.000 1.101 421 I CA 0.028 60.973 61.300 -0.591 0.000 1.334 421 I CB 0.123 37.665 38.000 -0.763 0.000 1.421 421 I HN 0.439 nan 8.210 nan 0.000 0.513 422 D N 4.828 125.180 120.400 -0.081 0.000 2.525 422 D HA 0.549 5.189 4.640 -0.000 0.000 0.249 422 D C 1.010 177.352 176.300 0.071 0.000 1.072 422 D CA -0.569 53.437 54.000 0.010 0.000 1.067 422 D CB 0.748 41.555 40.800 0.012 0.000 1.282 422 D HN 0.283 nan 8.370 nan 0.000 0.587 423 A N 0.278 123.133 122.820 0.059 0.000 1.903 423 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 423 A C 2.126 179.753 177.584 0.072 0.000 1.191 423 A CA 3.322 55.397 52.037 0.063 0.000 0.638 423 A CB -1.436 17.591 19.000 0.044 0.000 0.823 423 A HN 0.752 nan 8.150 nan 0.000 0.451 424 A N -2.001 120.861 122.820 0.071 0.000 1.873 424 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 424 A C 2.165 179.798 177.584 0.080 0.000 1.186 424 A CA 1.555 53.627 52.037 0.059 0.000 0.616 424 A CB -0.856 18.172 19.000 0.047 0.000 0.823 424 A HN 0.727 nan 8.150 nan 0.000 0.442 425 Y N 0.502 120.791 120.300 -0.018 0.000 2.128 425 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 425 Y C 2.404 178.292 175.900 -0.020 0.000 1.154 425 Y CA 2.071 60.155 58.100 -0.027 0.000 1.149 425 Y CB -0.178 38.252 38.460 -0.048 0.000 0.976 425 Y HN 0.092 nan 8.280 nan 0.000 0.505 426 V N 0.330 120.406 119.914 0.269 0.000 2.287 426 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 426 V C 2.643 178.779 176.094 0.069 0.000 1.053 426 V CA 1.889 64.293 62.300 0.174 0.000 1.027 426 V CB -1.541 30.361 31.823 0.131 0.000 0.646 426 V HN 0.589 nan 8.190 nan 0.000 0.447 427 A N 0.039 122.889 122.820 0.050 0.000 2.032 427 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 427 A C 2.170 179.744 177.584 -0.017 0.000 1.165 427 A CA 2.091 54.140 52.037 0.019 0.000 0.645 427 A CB -0.575 18.437 19.000 0.020 0.000 0.807 427 A HN 0.727 nan 8.150 nan 0.000 0.453 428 D N -0.215 120.150 120.400 -0.058 0.000 2.162 428 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 428 D C 2.014 178.233 176.300 -0.134 0.000 0.964 428 D CA 1.228 55.159 54.000 -0.115 0.000 0.847 428 D CB -0.241 40.444 40.800 -0.192 0.000 0.988 428 D HN 0.295 nan 8.370 nan 0.000 0.480 429 A N 1.046 123.769 122.820 -0.160 0.000 1.930 429 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 429 A C 2.489 180.047 177.584 -0.042 0.000 1.175 429 A CA 0.704 52.671 52.037 -0.117 0.000 0.627 429 A CB -0.610 18.350 19.000 -0.067 0.000 0.815 429 A HN 0.363 nan 8.150 nan 0.000 0.443 430 L N -0.521 120.693 121.223 -0.016 0.000 2.591 430 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 430 L C 2.098 178.963 176.870 -0.008 0.000 1.133 430 L CA 0.028 54.868 54.840 -0.000 0.000 0.880 430 L CB -1.174 40.896 42.059 0.019 0.000 1.033 430 L HN 0.521 nan 8.230 nan 0.000 0.450 431 G N 2.147 110.932 108.800 -0.024 0.000 3.475 431 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.670 431 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.670 431 G C 0.261 175.155 174.900 -0.011 0.000 0.911 431 G CA 0.705 45.790 45.100 -0.024 0.000 0.746 431 G HN 0.614 nan 8.290 nan 0.000 1.236 432 E N 0.385 120.577 120.200 -0.013 0.000 2.558 432 E HA 0.269 4.619 4.350 -0.000 0.000 0.235 432 E C 0.243 176.843 176.600 0.000 0.000 1.217 432 E CA 0.052 56.448 56.400 -0.006 0.000 0.955 432 E CB -0.378 29.317 29.700 -0.009 0.000 1.027 432 E HN 0.326 nan 8.360 nan 0.000 0.491 433 V N 4.246 124.163 119.914 0.006 0.000 2.180 433 V HA -0.054 4.066 4.120 -0.000 0.000 0.238 433 V C 0.441 176.542 176.094 0.012 0.000 1.337 433 V CA -0.268 62.039 62.300 0.013 0.000 1.338 433 V CB -0.865 30.969 31.823 0.019 0.000 1.431 433 V HN 0.628 nan 8.190 nan 0.000 0.498 434 V N 1.734 121.654 119.914 0.009 0.000 2.568 434 V HA 0.079 4.199 4.120 -0.000 0.000 0.270 434 V C 0.895 176.996 176.094 0.012 0.000 0.963 434 V CA 0.033 62.338 62.300 0.008 0.000 1.161 434 V CB -0.615 31.212 31.823 0.007 0.000 0.969 434 V HN 0.619 nan 8.190 nan 0.000 0.464 435 E N 3.547 123.754 120.200 0.012 0.000 3.570 435 E HA 0.202 4.552 4.350 -0.000 0.000 0.298 435 E C 0.512 177.120 176.600 0.014 0.000 1.489 435 E CA -0.406 56.003 56.400 0.015 0.000 1.457 435 E CB 0.161 29.870 29.700 0.015 0.000 1.247 435 E HN 0.820 nan 8.360 nan 0.000 0.778 436 N N 2.462 121.171 118.700 0.015 0.000 2.292 436 N HA -0.097 4.643 4.740 -0.000 0.000 0.242 436 N C 0.722 176.241 175.510 0.015 0.000 1.243 436 N CA 0.377 53.438 53.050 0.017 0.000 0.851 436 N CB 0.499 38.997 38.487 0.018 0.000 1.093 436 N HN 0.399 nan 8.380 nan 0.000 0.450 437 E N 1.130 121.343 120.200 0.021 0.000 3.601 437 E HA 0.084 4.434 4.350 -0.000 0.000 0.273 437 E C -0.596 176.012 176.600 0.012 0.000 1.368 437 E CA -0.265 56.147 56.400 0.020 0.000 1.286 437 E CB 0.150 29.872 29.700 0.037 0.000 1.383 437 E HN 0.542 nan 8.360 nan 0.000 0.746 438 D N 0.040 120.438 120.400 -0.003 0.000 2.446 438 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 438 D C 0.597 176.860 176.300 -0.062 0.000 1.137 438 D CA -0.497 53.481 54.000 -0.036 0.000 0.890 438 D CB 0.381 41.139 40.800 -0.071 0.000 1.071 438 D HN 0.381 nan 8.370 nan 0.000 0.528 439 L N 1.268 122.502 121.223 0.017 0.000 2.492 439 L HA -0.070 4.270 4.340 -0.000 0.000 0.223 439 L C 2.189 179.047 176.870 -0.020 0.000 1.132 439 L CA 0.552 55.466 54.840 0.124 0.000 0.850 439 L CB -0.370 41.809 42.059 0.200 0.000 0.966 439 L HN 0.345 nan 8.230 nan 0.000 0.454 440 S N 0.060 115.715 115.700 -0.075 0.000 2.462 440 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 440 S C 1.946 176.437 174.600 -0.182 0.000 1.003 440 S CA 0.896 59.045 58.200 -0.085 0.000 0.970 440 S CB -0.419 62.740 63.200 -0.067 0.000 0.762 440 S HN 0.459 nan 8.310 nan 0.000 0.510 441 R N -0.349 119.905 120.500 -0.410 0.000 2.235 441 R HA 0.130 4.470 4.340 -0.000 0.000 0.213 441 R C 0.565 176.541 176.300 -0.539 0.000 1.059 441 R CA 1.093 56.860 56.100 -0.555 0.000 0.997 441 R CB -0.206 29.593 30.300 -0.836 0.000 0.884 441 R HN 0.560 nan 8.270 nan 0.000 0.462 442 F N -0.506 119.442 119.950 -0.002 0.000 2.678 442 F HA 0.316 4.843 4.527 -0.000 0.000 0.305 442 F C 0.609 176.408 175.800 -0.002 0.000 1.090 442 F CA -0.487 57.511 58.000 -0.002 0.000 1.272 442 F CB 0.351 39.349 39.000 -0.003 0.000 1.060 442 F HN -0.204 nan 8.300 nan 0.000 0.576 443 I N 1.052 121.683 120.570 0.102 0.000 2.437 443 I HA 0.250 4.420 4.170 -0.000 0.000 0.298 443 I C -0.139 175.998 176.117 0.033 0.000 0.984 443 I CA -1.114 60.227 61.300 0.068 0.000 1.214 443 I CB 1.742 39.771 38.000 0.049 0.000 1.365 443 I HN -0.120 nan 8.210 nan 0.000 0.469 444 L N 0.000 121.243 121.223 0.033 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.852 54.840 0.020 0.000 0.813 444 L CB 0.000 42.072 42.059 0.021 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502