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 2j0u_1_B DATA FIRST_RESID 38 DATA SEQUENCE PTFDTMGLRE DLLRGIYAYG FEKPSAIQQR AIKQIIKGRD VIAQSQSGTG DATA SEQUENCE KTATFSVSVL QCLDIQVRET QALILAPTRE LAVQVQKGLL ALGDYMNVQS DATA SEQUENCE HACIXXXXXG EDIRKLDYGQ HVVAGTPGRV FDMIRRRSLR TRAIKMLVLD DATA SEQUENCE EADEMLNKGF KEQIYDVYRY LPPATQVVLI SATLPHEVLE MTNKFMTDPI DATA SEQUENCE RILVKRDELT LEGIKQFFVA VEREEWKFDT LCDLYDTLTI TQAVIFCNTK DATA SEQUENCE RKVDWLTEKM REXXXTVSXX XXXXXQKERE SIMKEFRSGA SRVLISTXXX DATA SEQUENCE XXXXXVPQVS LIINYDLPNN RELYIHRIGR SGRYGRKGVA VNFVKNDDIR DATA SEQUENCE VLRDIEQYYS TQIDEMPMNV 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.243 177.300 -0.096 0.000 1.155 38 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 38 P CB 0.000 31.683 31.700 -0.027 0.000 0.726 39 T N -1.742 112.701 114.554 -0.184 0.000 2.957 39 T HA 0.567 4.918 4.350 0.001 0.000 0.336 39 T C -0.046 174.495 174.700 -0.266 0.000 1.462 39 T CA -0.544 61.479 62.100 -0.128 0.000 1.073 39 T CB 0.485 69.350 68.868 -0.006 0.000 1.319 39 T HN -0.204 nan 8.240 nan 0.000 0.485 40 F N 0.853 120.820 119.950 0.027 0.000 2.317 40 F HA 0.086 4.613 4.527 0.001 0.000 0.290 40 F C 2.352 178.146 175.800 -0.010 0.000 1.075 40 F CA 0.902 58.870 58.000 -0.055 0.000 1.380 40 F CB 0.300 39.182 39.000 -0.197 0.000 1.093 40 F HN 0.737 nan 8.300 nan 0.000 0.524 41 D N -0.639 119.912 120.400 0.251 0.000 2.149 41 D HA -0.260 4.381 4.640 0.001 0.000 0.194 41 D C 2.047 178.402 176.300 0.091 0.000 1.001 41 D CA 1.845 55.945 54.000 0.166 0.000 0.849 41 D CB -1.692 39.210 40.800 0.170 0.000 0.939 41 D HN 0.239 nan 8.370 nan 0.000 0.449 42 T N -0.395 114.197 114.554 0.064 0.000 2.803 42 T HA -0.159 4.191 4.350 0.001 0.000 0.269 42 T C 1.658 176.374 174.700 0.027 0.000 1.052 42 T CA 1.360 63.479 62.100 0.031 0.000 1.136 42 T CB -0.422 68.451 68.868 0.008 0.000 0.864 42 T HN 0.195 nan 8.240 nan 0.000 0.467 43 M N 0.697 120.317 119.600 0.033 0.000 2.633 43 M HA 0.258 4.738 4.480 0.001 0.000 0.226 43 M C 1.299 177.618 176.300 0.030 0.000 1.137 43 M CA 0.362 55.678 55.300 0.027 0.000 1.020 43 M CB -0.336 32.283 32.600 0.032 0.000 1.675 43 M HN 0.369 nan 8.290 nan 0.000 0.500 44 G N 2.657 111.476 108.800 0.033 0.000 2.357 44 G HA2 -0.226 3.735 3.960 0.001 0.000 0.282 44 G HA3 -0.226 3.735 3.960 0.001 0.000 0.282 44 G C -0.103 174.807 174.900 0.017 0.000 0.910 44 G CA 0.116 45.231 45.100 0.024 0.000 1.267 44 G HN 0.471 nan 8.290 nan 0.000 0.476 45 L N -0.118 121.115 121.223 0.016 0.000 2.488 45 L HA 0.591 4.932 4.340 0.001 0.000 0.249 45 L C 1.538 178.399 176.870 -0.016 0.000 1.151 45 L CA -1.263 53.572 54.840 -0.008 0.000 0.806 45 L CB 0.488 42.527 42.059 -0.032 0.000 1.261 45 L HN 0.534 nan 8.230 nan 0.000 0.484 46 R N 0.085 120.566 120.500 -0.031 0.000 2.441 46 R HA 0.231 4.572 4.340 0.001 0.000 0.284 46 R C 0.544 176.822 176.300 -0.036 0.000 1.070 46 R CA 0.356 56.440 56.100 -0.027 0.000 1.047 46 R CB 0.946 31.228 30.300 -0.029 0.000 1.016 46 R HN 0.763 nan 8.270 nan 0.000 0.477 47 E N 2.651 122.837 120.200 -0.022 0.000 2.106 47 E HA -0.194 4.156 4.350 0.001 0.000 0.192 47 E C 1.980 178.555 176.600 -0.042 0.000 0.984 47 E CA 1.974 58.359 56.400 -0.024 0.000 0.806 47 E CB -1.164 28.528 29.700 -0.013 0.000 0.750 47 E HN 0.909 nan 8.360 nan 0.000 0.458 48 D N 0.143 120.527 120.400 -0.028 0.000 2.190 48 D HA -0.002 4.638 4.640 0.001 0.000 0.200 48 D C 2.049 178.349 176.300 -0.000 0.000 0.992 48 D CA 1.706 55.703 54.000 -0.005 0.000 0.854 48 D CB -0.373 40.431 40.800 0.006 0.000 0.936 48 D HN 0.370 nan 8.370 nan 0.000 0.462 49 L N -0.944 120.250 121.223 -0.048 0.000 2.130 49 L HA 0.230 4.570 4.340 0.001 0.000 0.200 49 L C 2.289 179.063 176.870 -0.161 0.000 1.075 49 L CA 1.099 55.884 54.840 -0.090 0.000 0.768 49 L CB -0.594 41.395 42.059 -0.117 0.000 0.933 49 L HN 0.254 nan 8.230 nan 0.000 0.451 50 L N 0.546 121.664 121.223 -0.176 0.000 2.089 50 L HA -0.262 4.078 4.340 0.001 0.000 0.213 50 L C 2.973 179.710 176.870 -0.223 0.000 1.079 50 L CA 2.634 57.316 54.840 -0.263 0.000 0.758 50 L CB -0.974 41.020 42.059 -0.109 0.000 0.891 50 L HN 0.391 nan 8.230 nan 0.000 0.433 51 R N -0.472 119.960 120.500 -0.113 0.000 2.070 51 R HA -0.037 4.304 4.340 0.001 0.000 0.232 51 R C 2.317 178.570 176.300 -0.078 0.000 1.138 51 R CA 1.599 57.627 56.100 -0.121 0.000 0.936 51 R CB -2.369 27.693 30.300 -0.397 0.000 0.839 51 R HN 0.562 nan 8.270 nan 0.000 0.429 52 G N 1.537 110.345 108.800 0.014 0.000 2.547 52 G HA2 -0.247 3.713 3.960 0.001 0.000 0.221 52 G HA3 -0.247 3.713 3.960 0.001 0.000 0.221 52 G C 1.572 176.477 174.900 0.008 0.000 1.140 52 G CA 1.286 46.481 45.100 0.158 0.000 0.760 52 G HN 0.466 nan 8.290 nan 0.000 0.583 53 I N -0.141 120.284 120.570 -0.241 0.000 2.142 53 I HA -0.136 4.034 4.170 0.001 0.000 0.240 53 I C 2.547 178.550 176.117 -0.191 0.000 1.078 53 I CA 0.897 61.934 61.300 -0.438 0.000 1.343 53 I CB -1.681 35.660 38.000 -1.099 0.000 1.046 53 I HN 0.289 nan 8.210 nan 0.000 0.405 54 Y N 1.169 121.431 120.300 -0.062 0.000 2.242 54 Y HA -0.064 4.487 4.550 0.001 0.000 0.291 54 Y C 2.701 178.643 175.900 0.070 0.000 1.137 54 Y CA 0.897 59.010 58.100 0.022 0.000 1.181 54 Y CB -0.454 38.000 38.460 -0.009 0.000 0.989 54 Y HN 0.123 nan 8.280 nan 0.000 0.527 55 A N -0.524 122.429 122.820 0.223 0.000 1.930 55 A HA -0.255 4.066 4.320 0.001 0.000 0.217 55 A C 1.908 179.626 177.584 0.224 0.000 1.175 55 A CA 1.392 53.560 52.037 0.218 0.000 0.627 55 A CB -1.179 18.006 19.000 0.309 0.000 0.815 55 A HN 0.634 nan 8.150 nan 0.000 0.443 56 Y N 0.092 120.450 120.300 0.098 0.000 2.497 56 Y HA 0.190 4.741 4.550 0.001 0.000 0.292 56 Y C 1.605 177.560 175.900 0.090 0.000 1.137 56 Y CA 1.056 59.203 58.100 0.078 0.000 1.285 56 Y CB -0.098 38.397 38.460 0.058 0.000 0.991 56 Y HN 0.493 nan 8.280 nan 0.000 0.556 57 G N -0.640 108.251 108.800 0.153 0.000 2.159 57 G HA2 -0.309 3.651 3.960 0.001 0.000 0.227 57 G HA3 -0.309 3.651 3.960 0.001 0.000 0.227 57 G C 0.137 175.149 174.900 0.186 0.000 0.986 57 G CA -0.124 45.028 45.100 0.086 0.000 0.651 57 G HN 0.404 nan 8.290 nan 0.000 0.523 58 F N 2.905 122.953 119.950 0.163 0.000 2.487 58 F HA 0.500 5.027 4.527 0.000 0.000 0.364 58 F C 1.019 176.970 175.800 0.252 0.000 1.126 58 F CA 0.340 58.460 58.000 0.201 0.000 1.135 58 F CB 0.075 39.175 39.000 0.168 0.000 1.127 58 F HN 0.461 nan 8.300 nan 0.000 0.559 59 E N 4.833 125.281 120.200 0.414 0.000 2.502 59 E HA 0.229 4.579 4.350 0.001 0.000 0.261 59 E C 0.539 177.534 176.600 0.658 0.000 0.974 59 E CA -0.015 56.625 56.400 0.401 0.000 0.936 59 E CB -0.261 29.537 29.700 0.165 0.000 0.926 59 E HN 0.993 nan 8.360 nan 0.000 0.459 60 K N 3.556 124.258 120.400 0.504 0.000 2.558 60 K HA 0.063 4.383 4.320 0.001 0.000 0.269 60 K C -1.630 175.079 176.600 0.183 0.000 0.999 60 K CA 0.580 57.026 56.287 0.263 0.000 1.103 60 K CB -0.952 31.629 32.500 0.134 0.000 0.800 60 K HN 0.714 nan 8.250 nan 0.000 0.475 61 P HA 0.259 nan 4.420 nan 0.000 0.282 61 P C -0.189 177.113 177.300 0.004 0.000 1.259 61 P CA -0.279 62.866 63.100 0.076 0.000 0.826 61 P CB 1.249 32.792 31.700 -0.262 0.000 1.064 62 S N 0.716 116.461 115.700 0.075 0.000 2.573 62 S HA 0.201 4.672 4.470 0.001 0.000 0.277 62 S C 1.668 176.271 174.600 0.005 0.000 1.346 62 S CA 0.144 58.366 58.200 0.037 0.000 1.034 62 S CB 0.002 63.234 63.200 0.054 0.000 0.879 62 S HN 0.571 nan 8.310 nan 0.000 0.528 63 A N 3.150 125.971 122.820 0.002 0.000 1.915 63 A HA -0.163 4.158 4.320 0.001 0.000 0.220 63 A C 2.059 179.648 177.584 0.007 0.000 1.198 63 A CA 2.099 54.135 52.037 -0.003 0.000 0.647 63 A CB -1.178 17.826 19.000 0.006 0.000 0.825 63 A HN 0.904 nan 8.150 nan 0.000 0.456 64 I N -1.011 119.573 120.570 0.024 0.000 2.163 64 I HA -0.318 3.853 4.170 0.001 0.000 0.240 64 I C 2.900 179.042 176.117 0.042 0.000 1.081 64 I CA 1.759 63.080 61.300 0.036 0.000 1.353 64 I CB -0.544 37.483 38.000 0.046 0.000 1.054 64 I HN 0.462 nan 8.210 nan 0.000 0.407 65 Q N 0.208 120.042 119.800 0.057 0.000 2.045 65 Q HA -0.337 4.004 4.340 0.001 0.000 0.206 65 Q C 2.242 178.263 176.000 0.035 0.000 0.991 65 Q CA 2.050 57.900 55.803 0.079 0.000 0.851 65 Q CB -0.342 28.479 28.738 0.138 0.000 0.911 65 Q HN 0.503 nan 8.270 nan 0.000 0.418 66 Q N 0.651 120.441 119.800 -0.016 0.000 2.152 66 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 66 Q C 2.145 178.137 176.000 -0.015 0.000 0.985 66 Q CA 1.259 57.028 55.803 -0.057 0.000 0.863 66 Q CB 0.011 28.689 28.738 -0.101 0.000 0.904 66 Q HN 0.213 nan 8.270 nan 0.000 0.422 67 R N -0.510 119.993 120.500 0.004 0.000 2.066 67 R HA -0.142 4.199 4.340 0.001 0.000 0.232 67 R C 2.182 178.498 176.300 0.026 0.000 1.131 67 R CA 1.177 57.286 56.100 0.015 0.000 0.955 67 R CB -0.337 29.976 30.300 0.022 0.000 0.851 67 R HN 0.350 nan 8.270 nan 0.000 0.432 68 A N 1.313 124.156 122.820 0.039 0.000 1.851 68 A HA -0.199 4.122 4.320 0.001 0.000 0.216 68 A C 2.183 179.797 177.584 0.051 0.000 1.195 68 A CA 1.653 53.721 52.037 0.052 0.000 0.622 68 A CB -0.681 18.364 19.000 0.075 0.000 0.831 68 A HN 0.320 nan 8.150 nan 0.000 0.444 69 I N 0.125 120.724 120.570 0.049 0.000 2.163 69 I HA -0.301 3.869 4.170 0.001 0.000 0.243 69 I C 3.061 179.197 176.117 0.032 0.000 1.085 69 I CA 2.100 63.427 61.300 0.045 0.000 1.347 69 I CB -0.397 37.626 38.000 0.037 0.000 1.044 69 I HN 0.432 nan 8.210 nan 0.000 0.408 70 K N -0.170 120.242 120.400 0.021 0.000 2.280 70 K HA -0.166 4.155 4.320 0.001 0.000 0.202 70 K C 1.916 178.529 176.600 0.022 0.000 1.047 70 K CA 1.296 57.593 56.287 0.017 0.000 0.942 70 K CB -0.531 31.974 32.500 0.009 0.000 0.739 70 K HN 0.406 nan 8.250 nan 0.000 0.457 71 Q N -0.895 118.921 119.800 0.027 0.000 2.349 71 Q HA 0.270 4.610 4.340 0.001 0.000 0.209 71 Q C 2.213 178.232 176.000 0.031 0.000 0.920 71 Q CA 0.585 56.405 55.803 0.027 0.000 0.901 71 Q CB 0.234 28.988 28.738 0.027 0.000 1.021 71 Q HN 0.652 nan 8.270 nan 0.000 0.519 72 I N 0.647 121.240 120.570 0.038 0.000 2.179 72 I HA -0.274 3.897 4.170 0.001 0.000 0.242 72 I C 2.178 178.317 176.117 0.037 0.000 1.088 72 I CA 1.168 62.494 61.300 0.043 0.000 1.357 72 I CB -0.250 37.786 38.000 0.061 0.000 1.051 72 I HN 0.098 nan 8.210 nan 0.000 0.409 73 I N 1.286 121.876 120.570 0.033 0.000 2.226 73 I HA -0.289 3.881 4.170 0.001 0.000 0.245 73 I C 2.976 179.107 176.117 0.023 0.000 1.100 73 I CA 1.681 62.997 61.300 0.026 0.000 1.374 73 I CB -0.619 37.394 38.000 0.021 0.000 1.057 73 I HN 0.172 nan 8.210 nan 0.000 0.413 74 K N 0.962 121.376 120.400 0.023 0.000 2.442 74 K HA 0.002 4.322 4.320 0.001 0.000 0.199 74 K C 1.487 178.100 176.600 0.022 0.000 1.044 74 K CA 1.135 57.435 56.287 0.021 0.000 0.941 74 K CB -1.471 31.042 32.500 0.021 0.000 0.759 74 K HN 0.720 nan 8.250 nan 0.000 0.472 75 G N 0.212 109.027 108.800 0.025 0.000 2.203 75 G HA2 -0.165 3.795 3.960 0.001 0.000 0.231 75 G HA3 -0.165 3.795 3.960 0.001 0.000 0.231 75 G C -0.191 174.725 174.900 0.028 0.000 1.058 75 G CA 0.038 45.154 45.100 0.027 0.000 0.781 75 G HN 0.510 nan 8.290 nan 0.000 0.496 76 R N 0.078 120.594 120.500 0.028 0.000 2.732 76 R HA 0.405 4.746 4.340 0.001 0.000 0.278 76 R C -0.678 175.639 176.300 0.027 0.000 0.976 76 R CA -0.935 55.180 56.100 0.025 0.000 0.963 76 R CB 0.959 31.272 30.300 0.021 0.000 1.150 76 R HN 0.177 nan 8.270 nan 0.000 0.478 77 D N 1.651 122.066 120.400 0.025 0.000 2.401 77 D HA 0.113 4.753 4.640 0.001 0.000 0.254 77 D C -0.258 176.045 176.300 0.004 0.000 1.192 77 D CA 0.252 54.266 54.000 0.023 0.000 0.885 77 D CB 1.041 41.852 40.800 0.019 0.000 1.147 77 D HN 0.012 nan 8.370 nan 0.000 0.478 78 V N 4.033 123.951 119.914 0.006 0.000 2.555 78 V HA 0.408 4.529 4.120 0.001 0.000 0.302 78 V C 0.433 176.515 176.094 -0.020 0.000 1.038 78 V CA -0.808 61.491 62.300 -0.001 0.000 0.887 78 V CB 1.806 33.638 31.823 0.016 0.000 0.991 78 V HN 0.324 nan 8.190 nan 0.000 0.434 79 I N 3.808 124.355 120.570 -0.039 0.000 2.339 79 I HA 0.718 4.889 4.170 0.001 0.000 0.290 79 I C 0.188 176.283 176.117 -0.037 0.000 0.994 79 I CA -0.396 60.867 61.300 -0.061 0.000 1.191 79 I CB 1.702 39.632 38.000 -0.117 0.000 1.343 79 I HN 0.677 nan 8.210 nan 0.000 0.458 80 A N 6.178 128.987 122.820 -0.019 0.000 2.363 80 A HA 0.444 4.764 4.320 0.001 0.000 0.296 80 A C -0.411 177.182 177.584 0.015 0.000 1.237 80 A CA -0.513 51.530 52.037 0.011 0.000 0.773 80 A CB 0.931 19.958 19.000 0.044 0.000 1.153 80 A HN 0.733 nan 8.150 nan 0.000 0.473 81 Q N 1.443 121.249 119.800 0.010 0.000 2.432 81 Q HA 0.413 4.753 4.340 0.001 0.000 0.264 81 Q C 0.401 176.429 176.000 0.047 0.000 1.035 81 Q CA 0.559 56.377 55.803 0.024 0.000 0.908 81 Q CB 0.534 29.291 28.738 0.031 0.000 1.280 81 Q HN 0.864 nan 8.270 nan 0.000 0.455 82 S N 1.754 117.486 115.700 0.052 0.000 2.740 82 S HA 0.641 5.111 4.470 0.001 0.000 0.300 82 S C -1.934 172.701 174.600 0.058 0.000 1.147 82 S CA -0.655 57.584 58.200 0.065 0.000 0.871 82 S CB 1.587 64.833 63.200 0.078 0.000 1.173 82 S HN 0.705 nan 8.310 nan 0.000 0.510 83 Q N 0.043 119.879 119.800 0.059 0.000 2.527 83 Q HA 0.524 4.864 4.340 0.001 0.000 0.280 83 Q C -0.961 175.065 176.000 0.044 0.000 0.977 83 Q CA -0.849 54.982 55.803 0.048 0.000 0.837 83 Q CB 0.952 29.716 28.738 0.043 0.000 1.454 83 Q HN 0.882 nan 8.270 nan 0.000 0.387 84 S N 0.182 115.903 115.700 0.035 0.000 2.555 84 S HA 0.550 5.021 4.470 0.001 0.000 0.293 84 S C 0.462 175.072 174.600 0.017 0.000 1.248 84 S CA 0.824 59.039 58.200 0.026 0.000 1.096 84 S CB -0.239 62.974 63.200 0.021 0.000 0.881 84 S HN 1.067 nan 8.310 nan 0.000 0.498 85 G N 1.880 110.685 108.800 0.008 0.000 2.443 85 G HA2 0.457 4.418 3.960 0.001 0.000 0.303 85 G HA3 0.457 4.418 3.960 0.001 0.000 0.303 85 G C 0.346 175.224 174.900 -0.038 0.000 1.613 85 G CA 0.292 45.386 45.100 -0.010 0.000 0.879 85 G HN 0.564 nan 8.290 nan 0.000 0.632 86 T N 1.169 115.668 114.554 -0.091 0.000 2.149 86 T HA -0.320 4.030 4.350 0.001 0.000 0.187 86 T C 2.392 176.978 174.700 -0.191 0.000 1.698 86 T CA 3.203 65.188 62.100 -0.192 0.000 1.017 86 T CB -0.803 67.861 68.868 -0.340 0.000 0.819 86 T HN 1.596 nan 8.240 nan 0.000 0.421 87 G N 0.972 109.639 108.800 -0.221 0.000 3.094 87 G HA2 -0.006 3.955 3.960 0.001 0.000 0.208 87 G HA3 -0.006 3.955 3.960 0.001 0.000 0.208 87 G C 1.087 176.059 174.900 0.119 0.000 1.189 87 G CA 0.723 45.831 45.100 0.014 0.000 0.856 87 G HN 0.601 nan 8.290 nan 0.000 0.510 88 K N 0.175 120.608 120.400 0.056 0.000 2.066 88 K HA -0.301 4.019 4.320 0.001 0.000 0.221 88 K C 2.655 179.308 176.600 0.089 0.000 1.056 88 K CA 2.545 58.881 56.287 0.081 0.000 0.950 88 K CB -0.127 32.411 32.500 0.063 0.000 0.726 88 K HN 0.470 nan 8.250 nan 0.000 0.456 89 T N -2.927 111.618 114.554 -0.015 0.000 3.046 89 T HA 0.221 4.572 4.350 0.001 0.000 0.242 89 T C 1.912 176.239 174.700 -0.622 0.000 1.018 89 T CA 0.612 62.536 62.100 -0.294 0.000 1.131 89 T CB -0.112 68.636 68.868 -0.199 0.000 0.904 89 T HN 0.241 nan 8.240 nan 0.000 0.459 90 A N 1.733 124.412 122.820 -0.234 0.000 1.927 90 A HA -0.114 4.207 4.320 0.001 0.000 0.220 90 A C 2.560 180.073 177.584 -0.117 0.000 1.185 90 A CA 2.632 54.572 52.037 -0.162 0.000 0.639 90 A CB -1.817 17.300 19.000 0.195 0.000 0.820 90 A HN 0.586 nan 8.150 nan 0.000 0.451 91 T N -0.114 114.487 114.554 0.078 0.000 2.737 91 T HA -0.191 4.159 4.350 0.001 0.000 0.269 91 T C 1.462 176.196 174.700 0.057 0.000 1.040 91 T CA 1.970 64.136 62.100 0.111 0.000 1.142 91 T CB -0.482 68.515 68.868 0.214 0.000 0.861 91 T HN 0.816 nan 8.240 nan 0.000 0.456 92 F N 0.761 120.744 119.950 0.055 0.000 2.530 92 F HA 0.370 4.898 4.527 0.001 0.000 0.292 92 F C 2.263 178.062 175.800 -0.003 0.000 1.109 92 F CA -0.001 58.014 58.000 0.025 0.000 1.450 92 F CB -0.897 38.121 39.000 0.029 0.000 1.114 92 F HN -0.072 nan 8.300 nan 0.000 0.560 93 S N 1.352 116.774 115.700 -0.463 0.000 2.370 93 S HA -0.160 4.311 4.470 0.001 0.000 0.226 93 S C 2.235 176.750 174.600 -0.141 0.000 1.033 93 S CA 1.525 59.567 58.200 -0.264 0.000 1.011 93 S CB -0.807 62.131 63.200 -0.436 0.000 0.852 93 S HN 0.304 nan 8.310 nan 0.000 0.457 94 V N 2.190 121.993 119.914 -0.185 0.000 2.282 94 V HA -0.228 3.892 4.120 0.001 0.000 0.249 94 V C 2.463 178.512 176.094 -0.075 0.000 1.057 94 V CA 2.209 64.402 62.300 -0.177 0.000 1.032 94 V CB -1.064 30.619 31.823 -0.233 0.000 0.645 94 V HN 0.500 nan 8.190 nan 0.000 0.447 95 S N -0.571 115.126 115.700 -0.005 0.000 2.368 95 S HA -0.193 4.277 4.470 0.001 0.000 0.225 95 S C 1.967 176.594 174.600 0.045 0.000 1.030 95 S CA 1.505 59.728 58.200 0.038 0.000 0.999 95 S CB -0.475 62.781 63.200 0.093 0.000 0.844 95 S HN 0.384 nan 8.310 nan 0.000 0.459 96 V N 1.904 121.864 119.914 0.077 0.000 2.515 96 V HA -0.036 4.084 4.120 0.001 0.000 0.250 96 V C 1.923 178.033 176.094 0.027 0.000 1.058 96 V CA 1.282 63.625 62.300 0.072 0.000 1.064 96 V CB -0.473 31.423 31.823 0.122 0.000 0.675 96 V HN 0.446 nan 8.190 nan 0.000 0.461 97 L N -0.535 120.683 121.223 -0.009 0.000 2.056 97 L HA -0.163 4.177 4.340 0.001 0.000 0.207 97 L C 2.604 179.449 176.870 -0.042 0.000 1.078 97 L CA 1.831 56.646 54.840 -0.041 0.000 0.749 97 L CB -0.636 41.374 42.059 -0.081 0.000 0.901 97 L HN 0.372 nan 8.230 nan 0.000 0.433 98 Q N 0.438 120.215 119.800 -0.039 0.000 2.045 98 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 98 Q C 2.434 178.425 176.000 -0.014 0.000 0.991 98 Q CA 2.648 58.433 55.803 -0.031 0.000 0.851 98 Q CB -0.732 27.993 28.738 -0.022 0.000 0.911 98 Q HN 0.685 nan 8.270 nan 0.000 0.418 99 C N -0.320 118.980 119.300 0.000 0.000 2.456 99 C HA 0.209 4.669 4.460 0.001 0.000 0.279 99 C C 0.906 175.903 174.990 0.012 0.000 1.427 99 C CA -1.017 58.007 59.018 0.011 0.000 1.778 99 C CB -1.236 26.518 27.740 0.022 0.000 1.842 99 C HN 0.391 nan 8.230 nan 0.000 0.531 100 L N 2.244 123.470 121.223 0.005 0.000 2.483 100 L HA 0.314 4.655 4.340 0.001 0.000 0.275 100 L C -0.019 176.852 176.870 0.000 0.000 1.220 100 L CA 0.952 55.796 54.840 0.008 0.000 0.833 100 L CB -0.064 41.982 42.059 -0.021 0.000 1.102 100 L HN 0.414 nan 8.230 nan 0.000 0.490 101 D N 1.191 121.607 120.400 0.027 0.000 2.440 101 D HA 0.294 4.934 4.640 0.001 0.000 0.252 101 D C 0.814 177.148 176.300 0.057 0.000 1.180 101 D CA -0.353 53.664 54.000 0.028 0.000 0.894 101 D CB 0.461 41.283 40.800 0.037 0.000 1.111 101 D HN 0.328 nan 8.370 nan 0.000 0.544 102 I N 3.183 123.746 120.570 -0.011 0.000 2.394 102 I HA -0.147 4.024 4.170 0.001 0.000 0.251 102 I C 2.803 179.010 176.117 0.149 0.000 1.136 102 I CA 1.664 62.950 61.300 -0.022 0.000 1.425 102 I CB -0.651 37.268 38.000 -0.135 0.000 1.079 102 I HN 0.549 nan 8.210 nan 0.000 0.425 103 Q N 1.187 121.035 119.800 0.079 0.000 2.061 103 Q HA 0.031 4.372 4.340 0.001 0.000 0.204 103 Q C 1.758 177.804 176.000 0.078 0.000 0.984 103 Q CA 1.836 57.680 55.803 0.069 0.000 0.846 103 Q CB -1.788 26.973 28.738 0.038 0.000 0.902 103 Q HN 0.560 nan 8.270 nan 0.000 0.421 104 V N 1.281 121.242 119.914 0.078 0.000 2.416 104 V HA 0.513 4.633 4.120 0.001 0.000 0.260 104 V C 1.201 177.331 176.094 0.060 0.000 1.018 104 V CA 0.655 62.990 62.300 0.058 0.000 1.120 104 V CB -1.105 30.750 31.823 0.052 0.000 1.081 104 V HN 0.711 nan 8.190 nan 0.000 0.474 105 R N 2.897 123.391 120.500 -0.011 0.000 3.541 105 R HA 0.612 4.953 4.340 0.001 0.000 0.277 105 R C 0.278 176.456 176.300 -0.203 0.000 1.539 105 R CA 0.974 56.985 56.100 -0.148 0.000 1.338 105 R CB -1.049 29.202 30.300 -0.082 0.000 1.343 105 R HN 1.524 nan 8.270 nan 0.000 0.623 106 E N -0.858 119.251 120.200 -0.151 0.000 2.412 106 E HA 0.643 4.993 4.350 0.001 0.000 0.255 106 E C -0.398 176.138 176.600 -0.108 0.000 0.933 106 E CA -0.178 56.150 56.400 -0.121 0.000 0.823 106 E CB 0.700 30.363 29.700 -0.060 0.000 1.352 106 E HN 0.284 nan 8.360 nan 0.000 0.406 107 T N 1.639 116.155 114.554 -0.063 0.000 2.752 107 T HA 0.262 4.613 4.350 0.001 0.000 0.295 107 T C 0.603 175.307 174.700 0.006 0.000 0.923 107 T CA 0.242 62.328 62.100 -0.024 0.000 1.112 107 T CB 0.425 69.284 68.868 -0.015 0.000 0.884 107 T HN 0.516 nan 8.240 nan 0.000 0.525 108 Q N 1.488 121.310 119.800 0.037 0.000 2.378 108 Q HA 0.394 4.734 4.340 0.001 0.000 0.229 108 Q C 0.562 176.587 176.000 0.043 0.000 0.882 108 Q CA -0.095 55.734 55.803 0.044 0.000 0.936 108 Q CB 0.812 29.590 28.738 0.068 0.000 1.092 108 Q HN 0.689 nan 8.270 nan 0.000 0.535 109 A N 1.060 123.911 122.820 0.051 0.000 2.414 109 A HA 0.666 4.986 4.320 0.001 0.000 0.306 109 A C -1.777 175.831 177.584 0.039 0.000 1.054 109 A CA -0.545 51.520 52.037 0.047 0.000 0.724 109 A CB 1.483 20.519 19.000 0.061 0.000 1.267 109 A HN 0.123 nan 8.150 nan 0.000 0.418 110 L N 3.219 124.457 121.223 0.025 0.000 2.381 110 L HA 0.717 5.058 4.340 0.001 0.000 0.274 110 L C -1.311 175.556 176.870 -0.005 0.000 0.988 110 L CA -0.533 54.314 54.840 0.012 0.000 0.824 110 L CB 1.508 43.570 42.059 0.005 0.000 1.263 110 L HN 0.692 nan 8.230 nan 0.000 0.410 111 I N 6.584 127.149 120.570 -0.008 0.000 2.439 111 I HA 0.411 4.581 4.170 0.001 0.000 0.285 111 I C -1.660 174.422 176.117 -0.058 0.000 1.021 111 I CA -0.612 60.664 61.300 -0.040 0.000 1.091 111 I CB 1.647 39.660 38.000 0.022 0.000 1.242 111 I HN 0.590 nan 8.210 nan 0.000 0.439 112 L N 7.375 128.536 121.223 -0.104 0.000 2.309 112 L HA 0.815 5.155 4.340 0.001 0.000 0.282 112 L C 0.046 176.830 176.870 -0.143 0.000 1.036 112 L CA -0.499 54.261 54.840 -0.134 0.000 0.806 112 L CB 1.614 43.573 42.059 -0.168 0.000 1.220 112 L HN 0.708 nan 8.230 nan 0.000 0.429 113 A N 3.913 126.644 122.820 -0.147 0.000 2.527 113 A HA 0.789 5.109 4.320 0.001 0.000 0.293 113 A C -2.293 175.200 177.584 -0.152 0.000 1.117 113 A CA -1.202 50.773 52.037 -0.104 0.000 0.723 113 A CB 1.659 20.642 19.000 -0.028 0.000 1.313 113 A HN 0.514 nan 8.150 nan 0.000 0.411 114 P HA 0.117 nan 4.420 nan 0.000 0.218 114 P C 0.875 178.224 177.300 0.082 0.000 1.152 114 P CA 2.038 65.153 63.100 0.025 0.000 0.826 114 P CB 0.079 31.840 31.700 0.100 0.000 0.790 115 T N -1.383 113.200 114.554 0.048 0.000 2.950 115 T HA 0.484 4.834 4.350 0.001 0.000 0.288 115 T C 1.185 175.902 174.700 0.027 0.000 1.035 115 T CA -0.695 61.439 62.100 0.057 0.000 1.028 115 T CB 1.347 70.248 68.868 0.054 0.000 1.109 115 T HN -0.290 nan 8.240 nan 0.000 0.514 116 R N 0.706 121.224 120.500 0.031 0.000 2.061 116 R HA 0.155 4.495 4.340 0.001 0.000 0.230 116 R C 2.960 179.265 176.300 0.009 0.000 1.140 116 R CA 2.067 58.174 56.100 0.011 0.000 0.940 116 R CB -0.994 29.315 30.300 0.014 0.000 0.839 116 R HN 0.865 nan 8.270 nan 0.000 0.429 117 E N 1.327 121.538 120.200 0.017 0.000 2.136 117 E HA -0.223 4.128 4.350 0.001 0.000 0.202 117 E C 1.959 178.571 176.600 0.020 0.000 1.019 117 E CA 1.943 58.353 56.400 0.017 0.000 0.819 117 E CB -0.975 28.738 29.700 0.022 0.000 0.739 117 E HN 0.384 nan 8.360 nan 0.000 0.458 118 L N -0.588 120.651 121.223 0.027 0.000 2.072 118 L HA 0.040 4.380 4.340 0.001 0.000 0.205 118 L C 3.113 180.004 176.870 0.035 0.000 1.079 118 L CA 1.084 55.946 54.840 0.036 0.000 0.752 118 L CB -0.211 41.874 42.059 0.043 0.000 0.906 118 L HN 0.448 nan 8.230 nan 0.000 0.436 119 A N -0.667 122.161 122.820 0.014 0.000 1.969 119 A HA -0.113 4.207 4.320 0.001 0.000 0.218 119 A C 2.305 179.885 177.584 -0.007 0.000 1.169 119 A CA 1.437 53.475 52.037 0.003 0.000 0.635 119 A CB -0.645 18.338 19.000 -0.028 0.000 0.810 119 A HN 0.192 nan 8.150 nan 0.000 0.445 120 V N -0.285 119.621 119.914 -0.013 0.000 2.358 120 V HA -0.252 3.868 4.120 0.001 0.000 0.246 120 V C 3.294 179.388 176.094 0.000 0.000 1.047 120 V CA 2.465 64.752 62.300 -0.020 0.000 1.035 120 V CB -1.343 30.470 31.823 -0.017 0.000 0.658 120 V HN 0.772 nan 8.190 nan 0.000 0.452 121 Q N -0.535 119.274 119.800 0.015 0.000 2.061 121 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 121 Q C 2.370 178.384 176.000 0.024 0.000 0.984 121 Q CA 2.533 58.352 55.803 0.026 0.000 0.846 121 Q CB -1.336 27.423 28.738 0.035 0.000 0.902 121 Q HN 0.499 nan 8.270 nan 0.000 0.421 122 V N 1.098 121.032 119.914 0.032 0.000 2.282 122 V HA -0.391 3.730 4.120 0.001 0.000 0.249 122 V C 2.725 178.826 176.094 0.011 0.000 1.057 122 V CA 2.496 64.817 62.300 0.035 0.000 1.032 122 V CB -0.616 31.276 31.823 0.115 0.000 0.645 122 V HN 0.838 nan 8.190 nan 0.000 0.447 123 Q N 0.231 120.036 119.800 0.008 0.000 1.956 123 Q HA -0.310 4.031 4.340 0.001 0.000 0.208 123 Q C 2.393 178.391 176.000 -0.004 0.000 0.998 123 Q CA 2.419 58.220 55.803 -0.003 0.000 0.855 123 Q CB -0.214 28.506 28.738 -0.029 0.000 0.928 123 Q HN 0.600 nan 8.270 nan 0.000 0.418 124 K N -0.544 119.858 120.400 0.004 0.000 2.089 124 K HA -0.184 4.136 4.320 0.001 0.000 0.210 124 K C 2.079 178.688 176.600 0.015 0.000 1.048 124 K CA 1.238 57.535 56.287 0.016 0.000 0.926 124 K CB -0.493 32.025 32.500 0.030 0.000 0.714 124 K HN 0.463 nan 8.250 nan 0.000 0.448 125 G N 1.536 110.335 108.800 -0.002 0.000 2.433 125 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 125 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 125 G C 1.379 176.184 174.900 -0.159 0.000 1.186 125 G CA 0.442 45.500 45.100 -0.070 0.000 0.779 125 G HN 0.058 nan 8.290 nan 0.000 0.543 126 L N 0.600 121.754 121.223 -0.114 0.000 2.043 126 L HA -0.026 4.314 4.340 0.001 0.000 0.212 126 L C 2.962 179.783 176.870 -0.081 0.000 1.075 126 L CA 1.197 55.977 54.840 -0.100 0.000 0.752 126 L CB -0.880 41.159 42.059 -0.035 0.000 0.891 126 L HN 0.226 nan 8.230 nan 0.000 0.432 127 L N -1.539 119.657 121.223 -0.046 0.000 1.976 127 L HA -0.228 4.112 4.340 0.001 0.000 0.209 127 L C 2.660 179.501 176.870 -0.049 0.000 1.071 127 L CA 1.364 56.183 54.840 -0.035 0.000 0.746 127 L CB -0.989 41.062 42.059 -0.012 0.000 0.890 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 A N 0.358 123.164 122.820 -0.023 0.000 1.869 128 A HA -0.256 4.065 4.320 0.001 0.000 0.218 128 A C 2.186 179.764 177.584 -0.010 0.000 1.203 128 A CA 2.118 54.175 52.037 0.032 0.000 0.638 128 A CB -0.991 18.128 19.000 0.198 0.000 0.831 128 A HN 0.302 nan 8.150 nan 0.000 0.450 129 L N -0.359 120.780 121.223 -0.139 0.000 2.042 129 L HA -0.106 4.234 4.340 0.001 0.000 0.210 129 L C 2.623 179.446 176.870 -0.077 0.000 1.076 129 L CA 1.814 56.555 54.840 -0.165 0.000 0.749 129 L CB -0.747 41.121 42.059 -0.319 0.000 0.893 129 L HN 0.452 nan 8.230 nan 0.000 0.432 130 G N -1.987 106.760 108.800 -0.088 0.000 2.848 130 G HA2 -0.185 3.775 3.960 0.001 0.000 0.208 130 G HA3 -0.185 3.775 3.960 0.001 0.000 0.208 130 G C 1.085 175.941 174.900 -0.073 0.000 1.152 130 G CA 0.284 45.342 45.100 -0.070 0.000 0.789 130 G HN 0.309 nan 8.290 nan 0.000 0.531 131 D N -0.229 120.101 120.400 -0.118 0.000 2.378 131 D HA -0.056 4.584 4.640 0.001 0.000 0.222 131 D C 0.690 176.755 176.300 -0.391 0.000 0.980 131 D CA 0.402 54.250 54.000 -0.253 0.000 0.907 131 D CB -0.068 40.534 40.800 -0.331 0.000 0.899 131 D HN 0.489 nan 8.370 nan 0.000 0.527 132 Y N -1.130 119.152 120.300 -0.031 0.000 2.696 132 Y HA 0.362 4.911 4.550 -0.000 0.000 0.260 132 Y C 1.448 177.322 175.900 -0.043 0.000 1.165 132 Y CA -0.257 57.826 58.100 -0.028 0.000 1.189 132 Y CB 0.425 38.872 38.460 -0.022 0.000 1.180 132 Y HN -0.081 nan 8.280 nan 0.000 0.538 133 M N -0.279 119.342 119.600 0.035 0.000 2.300 133 M HA 0.169 4.650 4.480 0.001 0.000 0.313 133 M C 1.065 177.330 176.300 -0.058 0.000 0.988 133 M CA 0.504 55.794 55.300 -0.017 0.000 1.012 133 M CB 0.385 32.952 32.600 -0.055 0.000 1.586 133 M HN 0.455 nan 8.290 nan 0.000 0.562 134 N N 0.915 119.587 118.700 -0.047 0.000 2.714 134 N HA -0.095 4.645 4.740 0.001 0.000 0.253 134 N C -0.376 175.078 175.510 -0.093 0.000 1.024 134 N CA 0.696 53.717 53.050 -0.048 0.000 0.726 134 N CB -2.706 35.767 38.487 -0.024 0.000 0.908 134 N HN 0.449 nan 8.380 nan 0.000 0.542 135 V N -1.687 118.166 119.914 -0.102 0.000 3.295 135 V HA 0.862 4.982 4.120 0.001 0.000 0.308 135 V C 0.733 176.842 176.094 0.025 0.000 1.068 135 V CA -0.299 61.919 62.300 -0.137 0.000 1.062 135 V CB 1.383 33.141 31.823 -0.108 0.000 1.162 135 V HN 0.684 nan 8.190 nan 0.000 0.456 136 Q N 1.954 121.851 119.800 0.162 0.000 2.759 136 Q HA 0.341 4.681 4.340 0.001 0.000 0.225 136 Q C -0.667 175.435 176.000 0.169 0.000 0.823 136 Q CA -0.097 55.811 55.803 0.175 0.000 0.828 136 Q CB 1.574 30.428 28.738 0.193 0.000 1.425 136 Q HN 1.122 nan 8.270 nan 0.000 0.449 137 S N 0.937 116.702 115.700 0.109 0.000 2.669 137 S HA 0.606 5.077 4.470 0.001 0.000 0.270 137 S C -0.174 174.514 174.600 0.146 0.000 1.225 137 S CA -0.460 57.803 58.200 0.105 0.000 0.991 137 S CB 2.087 65.325 63.200 0.063 0.000 0.987 137 S HN 0.600 nan 8.310 nan 0.000 0.552 138 H N -0.763 118.319 119.070 0.020 0.000 2.996 138 H HA 0.515 5.071 4.556 0.000 0.000 0.368 138 H C -1.611 173.723 175.328 0.009 0.000 1.185 138 H CA -0.711 55.342 56.048 0.010 0.000 1.160 138 H CB 1.875 31.636 29.762 -0.000 0.000 1.820 138 H HN 0.898 nan 8.280 nan 0.000 0.547 139 A N 3.304 125.659 122.820 -0.774 0.000 2.444 139 A HA 0.456 4.776 4.320 0.001 0.000 0.332 139 A C 0.537 177.705 177.584 -0.695 0.000 1.430 139 A CA 0.004 51.719 52.037 -0.537 0.000 0.975 139 A CB -1.159 17.668 19.000 -0.288 0.000 1.147 139 A HN 0.848 nan 8.150 nan 0.000 0.524 140 C N 3.089 122.193 119.300 -0.326 0.000 2.305 140 C HA 0.604 5.064 4.460 0.001 0.000 0.378 140 C C 1.056 176.021 174.990 -0.042 0.000 1.047 140 C CA 0.195 59.177 59.018 -0.059 0.000 1.385 140 C CB -2.119 25.662 27.740 0.068 0.000 1.825 140 C HN 1.008 nan 8.230 nan 0.000 0.508 148 E N -0.381 119.831 120.200 0.020 0.000 2.354 148 E HA 0.540 4.890 4.350 0.001 0.000 0.252 148 E C 0.870 177.504 176.600 0.056 0.000 1.330 148 E CA 0.957 57.369 56.400 0.019 0.000 1.658 148 E CB -0.433 29.283 29.700 0.027 0.000 1.460 148 E HN 0.912 nan 8.360 nan 0.000 0.435 149 D N -0.654 119.778 120.400 0.054 0.000 2.716 149 D HA 0.260 4.900 4.640 0.001 0.000 0.273 149 D C 2.182 178.461 176.300 -0.035 0.000 1.024 149 D CA 0.987 55.057 54.000 0.116 0.000 0.944 149 D CB -0.694 40.215 40.800 0.181 0.000 1.186 149 D HN 0.751 nan 8.370 nan 0.000 0.485 150 I N 1.152 121.705 120.570 -0.029 0.000 2.264 150 I HA 0.179 4.350 4.170 0.001 0.000 0.248 150 I C 2.933 179.001 176.117 -0.083 0.000 1.111 150 I CA 2.932 64.200 61.300 -0.054 0.000 1.382 150 I CB -1.957 36.018 38.000 -0.041 0.000 1.060 150 I HN 0.662 nan 8.210 nan 0.000 0.418 151 R N 0.604 121.052 120.500 -0.087 0.000 2.062 151 R HA -0.016 4.324 4.340 0.001 0.000 0.229 151 R C 2.691 178.898 176.300 -0.155 0.000 1.128 151 R CA 2.637 58.679 56.100 -0.097 0.000 0.960 151 R CB -1.625 28.632 30.300 -0.071 0.000 0.855 151 R HN 0.893 nan 8.270 nan 0.000 0.432 152 K N 0.217 120.463 120.400 -0.257 0.000 2.057 152 K HA 0.277 4.597 4.320 0.001 0.000 0.207 152 K C 2.687 179.052 176.600 -0.392 0.000 1.049 152 K CA 2.120 58.149 56.287 -0.431 0.000 0.931 152 K CB -1.538 30.390 32.500 -0.952 0.000 0.714 152 K HN 0.922 nan 8.250 nan 0.000 0.440 153 L N 0.559 121.584 121.223 -0.330 0.000 2.313 153 L HA 0.195 4.535 4.340 0.001 0.000 0.214 153 L C 2.360 179.160 176.870 -0.116 0.000 1.119 153 L CA 2.319 57.059 54.840 -0.166 0.000 0.809 153 L CB -1.725 40.288 42.059 -0.078 0.000 0.933 153 L HN 0.723 nan 8.230 nan 0.000 0.449 154 D N -2.533 117.799 120.400 -0.114 0.000 2.355 154 D HA 0.199 4.840 4.640 0.001 0.000 0.218 154 D C 1.582 177.831 176.300 -0.084 0.000 1.004 154 D CA 1.219 55.167 54.000 -0.086 0.000 0.880 154 D CB -0.608 40.148 40.800 -0.073 0.000 0.911 154 D HN 1.166 nan 8.370 nan 0.000 0.528 155 Y N -0.586 119.654 120.300 -0.101 0.000 2.607 155 Y HA 0.586 5.136 4.550 0.001 0.000 0.266 155 Y C 1.510 177.355 175.900 -0.092 0.000 1.178 155 Y CA -0.028 58.020 58.100 -0.088 0.000 1.226 155 Y CB -0.336 38.073 38.460 -0.085 0.000 1.144 155 Y HN 0.992 nan 8.280 nan 0.000 0.528 156 G N 1.237 109.973 108.800 -0.108 0.000 3.391 156 G HA2 0.123 4.084 3.960 0.001 0.000 0.683 156 G HA3 0.123 4.084 3.960 0.001 0.000 0.683 156 G C -1.134 173.676 174.900 -0.152 0.000 1.071 156 G CA -0.406 44.610 45.100 -0.140 0.000 0.904 156 G HN 0.658 nan 8.290 nan 0.000 0.452 157 Q N 1.381 121.087 119.800 -0.156 0.000 2.274 157 Q HA 0.427 4.768 4.340 0.001 0.000 0.268 157 Q C 0.817 176.752 176.000 -0.108 0.000 1.015 157 Q CA -0.775 54.977 55.803 -0.084 0.000 0.775 157 Q CB 1.526 30.271 28.738 0.011 0.000 1.256 157 Q HN 0.759 nan 8.270 nan 0.000 0.442 158 H N -0.049 119.030 119.070 0.015 0.000 2.326 158 H HA 0.007 4.564 4.556 0.001 0.000 0.301 158 H C 0.788 176.128 175.328 0.019 0.000 1.081 158 H CA 1.342 57.397 56.048 0.013 0.000 1.334 158 H CB 0.516 30.283 29.762 0.008 0.000 1.385 158 H HN 0.273 nan 8.280 nan 0.000 0.504 159 V N 0.053 120.059 119.914 0.152 0.000 2.919 159 V HA 0.511 4.631 4.120 0.001 0.000 0.316 159 V C -0.338 175.805 176.094 0.082 0.000 1.077 159 V CA -1.017 61.342 62.300 0.099 0.000 0.977 159 V CB 2.678 34.555 31.823 0.090 0.000 1.039 159 V HN -0.079 nan 8.190 nan 0.000 0.441 160 V N 1.077 121.029 119.914 0.063 0.000 2.733 160 V HA 0.849 4.970 4.120 0.001 0.000 0.306 160 V C -0.082 176.027 176.094 0.026 0.000 1.084 160 V CA -0.184 62.148 62.300 0.054 0.000 0.905 160 V CB 1.756 33.610 31.823 0.051 0.000 1.010 160 V HN 1.274 nan 8.190 nan 0.000 0.424 161 A N 2.909 125.728 122.820 -0.001 0.000 2.384 161 A HA 1.093 5.414 4.320 0.001 0.000 0.312 161 A C 0.063 177.615 177.584 -0.053 0.000 1.113 161 A CA -0.081 51.946 52.037 -0.018 0.000 0.779 161 A CB 2.095 21.095 19.000 -0.000 0.000 1.307 161 A HN 1.927 nan 8.150 nan 0.000 0.436 162 G N -0.655 108.110 108.800 -0.059 0.000 2.321 162 G HA2 0.557 4.518 3.960 0.001 0.000 0.298 162 G HA3 0.557 4.518 3.960 0.001 0.000 0.298 162 G C -0.502 174.332 174.900 -0.110 0.000 1.385 162 G CA 0.032 45.090 45.100 -0.071 0.000 0.856 162 G HN 1.516 nan 8.290 nan 0.000 0.584 163 T N -0.276 114.208 114.554 -0.117 0.000 2.907 163 T HA 0.504 4.854 4.350 0.001 0.000 0.298 163 T C -1.438 173.091 174.700 -0.284 0.000 1.017 163 T CA -1.044 60.907 62.100 -0.247 0.000 1.118 163 T CB 1.794 70.595 68.868 -0.112 0.000 0.948 163 T HN 0.175 nan 8.240 nan 0.000 0.531 164 P HA -0.136 nan 4.420 nan 0.000 0.218 164 P C 1.712 178.992 177.300 -0.033 0.000 1.150 164 P CA 1.449 64.353 63.100 -0.328 0.000 0.841 164 P CB -0.290 31.099 31.700 -0.519 0.000 0.784 165 G N -0.240 108.614 108.800 0.091 0.000 2.556 165 G HA2 -0.279 3.682 3.960 0.001 0.000 0.215 165 G HA3 -0.279 3.682 3.960 0.001 0.000 0.215 165 G C 1.785 176.776 174.900 0.153 0.000 1.258 165 G CA 1.327 46.562 45.100 0.224 0.000 0.811 165 G HN 0.323 nan 8.290 nan 0.000 0.557 166 R N 0.039 120.593 120.500 0.090 0.000 2.357 166 R HA 0.347 4.688 4.340 0.001 0.000 0.202 166 R C 2.295 178.607 176.300 0.021 0.000 1.047 166 R CA 1.259 57.388 56.100 0.048 0.000 1.034 166 R CB -1.117 29.204 30.300 0.035 0.000 0.875 166 R HN 0.341 nan 8.270 nan 0.000 0.473 167 V N -1.034 118.894 119.914 0.022 0.000 2.426 167 V HA 0.005 4.125 4.120 0.001 0.000 0.242 167 V C 2.069 178.181 176.094 0.029 0.000 1.036 167 V CA 1.206 63.514 62.300 0.012 0.000 1.044 167 V CB -0.539 31.283 31.823 -0.002 0.000 0.688 167 V HN 0.583 nan 8.190 nan 0.000 0.462 168 F N 2.467 122.368 119.950 -0.082 0.000 2.333 168 F HA -0.141 4.387 4.527 0.001 0.000 0.300 168 F C 2.054 177.788 175.800 -0.110 0.000 1.083 168 F CA 1.471 59.404 58.000 -0.112 0.000 1.395 168 F CB -0.857 38.097 39.000 -0.077 0.000 1.056 168 F HN 0.342 nan 8.300 nan 0.000 0.529 169 D N 0.279 120.624 120.400 -0.091 0.000 2.077 169 D HA -0.247 4.394 4.640 0.001 0.000 0.193 169 D C 2.007 178.181 176.300 -0.211 0.000 0.989 169 D CA 1.880 55.784 54.000 -0.160 0.000 0.831 169 D CB -0.814 39.959 40.800 -0.045 0.000 0.979 169 D HN 0.398 nan 8.370 nan 0.000 0.449 170 M N -0.297 119.223 119.600 -0.133 0.000 2.722 170 M HA 0.234 4.714 4.480 0.001 0.000 0.238 170 M C 1.632 177.830 176.300 -0.171 0.000 1.098 170 M CA 0.242 55.468 55.300 -0.123 0.000 1.062 170 M CB 0.048 32.614 32.600 -0.056 0.000 1.573 170 M HN 0.339 nan 8.290 nan 0.000 0.531 171 I N -0.681 119.725 120.570 -0.274 0.000 2.512 171 I HA -0.123 4.047 4.170 0.001 0.000 0.247 171 I C 3.047 178.881 176.117 -0.472 0.000 1.094 171 I CA 0.749 61.830 61.300 -0.365 0.000 1.427 171 I CB -0.459 37.269 38.000 -0.452 0.000 1.149 171 I HN 0.265 nan 8.210 nan 0.000 0.438 172 R N 1.322 121.432 120.500 -0.650 0.000 2.120 172 R HA -0.067 4.273 4.340 0.001 0.000 0.234 172 R C 2.321 178.441 176.300 -0.299 0.000 1.123 172 R CA 1.761 57.529 56.100 -0.554 0.000 0.975 172 R CB -1.922 27.964 30.300 -0.691 0.000 0.866 172 R HN 0.511 nan 8.270 nan 0.000 0.446 173 R N 0.687 121.041 120.500 -0.242 0.000 2.320 173 R HA 0.176 4.517 4.340 0.001 0.000 0.211 173 R C 1.356 177.580 176.300 -0.127 0.000 0.931 173 R CA 0.531 56.541 56.100 -0.150 0.000 1.071 173 R CB -0.988 29.242 30.300 -0.118 0.000 1.025 173 R HN 0.731 nan 8.270 nan 0.000 0.495 174 R N -1.932 118.476 120.500 -0.152 0.000 3.847 174 R HA -0.260 4.081 4.340 0.001 0.000 0.304 174 R C 1.677 177.925 176.300 -0.086 0.000 1.203 174 R CA 0.766 56.799 56.100 -0.111 0.000 0.835 174 R CB -2.571 27.681 30.300 -0.080 0.000 1.253 174 R HN 0.660 nan 8.270 nan 0.000 0.516 175 S N 0.390 116.037 115.700 -0.090 0.000 2.436 175 S HA 0.076 4.546 4.470 0.001 0.000 0.228 175 S C 0.847 175.408 174.600 -0.065 0.000 1.014 175 S CA 0.656 58.813 58.200 -0.071 0.000 0.950 175 S CB 0.298 63.459 63.200 -0.065 0.000 0.784 175 S HN 0.188 nan 8.310 nan 0.000 0.504 176 L N 2.451 123.633 121.223 -0.069 0.000 2.276 176 L HA 0.643 4.983 4.340 0.001 0.000 0.286 176 L C 0.170 177.010 176.870 -0.051 0.000 1.024 176 L CA -0.766 54.042 54.840 -0.053 0.000 0.826 176 L CB 0.698 42.730 42.059 -0.046 0.000 1.211 176 L HN 0.235 nan 8.230 nan 0.000 0.422 177 R N 2.317 122.793 120.500 -0.041 0.000 2.389 177 R HA 0.460 4.800 4.340 0.001 0.000 0.295 177 R C 0.565 176.855 176.300 -0.018 0.000 1.075 177 R CA 0.404 56.486 56.100 -0.029 0.000 1.005 177 R CB -0.110 30.172 30.300 -0.031 0.000 0.987 177 R HN 0.811 nan 8.270 nan 0.000 0.452 178 T N 1.768 116.321 114.554 -0.002 0.000 3.037 178 T HA 0.091 4.441 4.350 0.001 0.000 0.251 178 T C 2.715 177.415 174.700 -0.000 0.000 1.079 178 T CA 1.071 63.175 62.100 0.008 0.000 1.067 178 T CB 0.116 69.010 68.868 0.043 0.000 0.948 178 T HN 0.824 nan 8.240 nan 0.000 0.496 179 R N 1.232 121.730 120.500 -0.004 0.000 2.117 179 R HA 0.254 4.595 4.340 0.001 0.000 0.243 179 R C 1.765 178.059 176.300 -0.010 0.000 1.143 179 R CA 1.781 57.876 56.100 -0.008 0.000 0.968 179 R CB -1.111 29.183 30.300 -0.010 0.000 0.863 179 R HN 0.407 nan 8.270 nan 0.000 0.444 180 A N 0.124 122.939 122.820 -0.008 0.000 2.911 180 A HA 0.541 4.861 4.320 0.001 0.000 0.304 180 A C -0.091 177.494 177.584 0.002 0.000 1.144 180 A CA -0.534 51.500 52.037 -0.004 0.000 0.988 180 A CB -0.014 18.984 19.000 -0.002 0.000 1.141 180 A HN 0.400 nan 8.150 nan 0.000 0.552 181 I N 0.969 121.539 120.570 -0.001 0.000 2.322 181 I HA 0.195 4.365 4.170 0.001 0.000 0.292 181 I C 1.623 177.744 176.117 0.006 0.000 1.060 181 I CA -0.231 61.072 61.300 0.004 0.000 1.309 181 I CB 1.288 39.288 38.000 -0.001 0.000 1.415 181 I HN 0.434 nan 8.210 nan 0.000 0.492 182 K N 7.462 127.873 120.400 0.017 0.000 2.137 182 K HA 0.095 4.416 4.320 0.001 0.000 0.202 182 K C 0.760 177.376 176.600 0.026 0.000 1.052 182 K CA 1.096 57.395 56.287 0.020 0.000 0.961 182 K CB 0.115 32.630 32.500 0.025 0.000 0.741 182 K HN 0.826 nan 8.250 nan 0.000 0.452 183 M N -1.041 118.577 119.600 0.030 0.000 2.378 183 M HA 0.707 5.188 4.480 0.001 0.000 0.289 183 M C -1.435 174.884 176.300 0.030 0.000 1.136 183 M CA -1.177 54.145 55.300 0.036 0.000 0.917 183 M CB 2.152 34.776 32.600 0.039 0.000 1.669 183 M HN 0.006 nan 8.290 nan 0.000 0.461 184 L N 3.987 125.233 121.223 0.038 0.000 2.296 184 L HA 0.793 5.134 4.340 0.001 0.000 0.286 184 L C -1.718 175.147 176.870 -0.009 0.000 1.023 184 L CA -0.347 54.507 54.840 0.024 0.000 0.812 184 L CB 1.865 43.963 42.059 0.064 0.000 1.223 184 L HN 0.702 nan 8.230 nan 0.000 0.421 185 V N 6.633 126.503 119.914 -0.072 0.000 2.459 185 V HA 0.417 4.537 4.120 0.001 0.000 0.295 185 V C -0.094 175.881 176.094 -0.199 0.000 1.029 185 V CA -0.469 61.724 62.300 -0.178 0.000 0.874 185 V CB 1.693 33.317 31.823 -0.331 0.000 0.985 185 V HN 0.630 nan 8.190 nan 0.000 0.438 186 L N 4.037 125.152 121.223 -0.180 0.000 2.371 186 L HA 0.435 4.775 4.340 0.001 0.000 0.262 186 L C -0.128 176.636 176.870 -0.176 0.000 1.054 186 L CA -0.363 54.390 54.840 -0.145 0.000 0.924 186 L CB 0.837 42.860 42.059 -0.060 0.000 1.295 186 L HN 0.594 nan 8.230 nan 0.000 0.441 187 D N 2.463 122.728 120.400 -0.224 0.000 2.372 187 D HA 0.034 4.674 4.640 0.001 0.000 0.243 187 D C 0.344 176.614 176.300 -0.050 0.000 1.121 187 D CA 0.181 54.085 54.000 -0.160 0.000 0.898 187 D CB 0.708 41.447 40.800 -0.101 0.000 1.202 187 D HN 0.446 nan 8.370 nan 0.000 0.428 188 E N 1.343 121.544 120.200 0.001 0.000 2.199 188 E HA -0.322 4.029 4.350 0.001 0.000 0.208 188 E C 0.779 177.389 176.600 0.018 0.000 1.310 188 E CA 0.255 56.669 56.400 0.024 0.000 0.709 188 E CB -1.367 28.358 29.700 0.043 0.000 1.127 188 E HN 0.523 nan 8.360 nan 0.000 0.354 189 A N 0.640 123.463 122.820 0.005 0.000 1.917 189 A HA -0.313 4.008 4.320 0.001 0.000 0.219 189 A C 2.125 179.732 177.584 0.040 0.000 1.182 189 A CA 2.689 54.738 52.037 0.019 0.000 0.633 189 A CB -1.030 17.980 19.000 0.018 0.000 0.819 189 A HN 0.698 nan 8.150 nan 0.000 0.448 190 D N -1.224 119.196 120.400 0.034 0.000 2.133 190 D HA -0.143 4.497 4.640 0.001 0.000 0.192 190 D C 1.935 178.267 176.300 0.053 0.000 1.001 190 D CA 3.050 57.074 54.000 0.039 0.000 0.844 190 D CB -0.959 39.863 40.800 0.036 0.000 0.944 190 D HN 0.813 nan 8.370 nan 0.000 0.447 191 E N -1.535 118.702 120.200 0.061 0.000 2.427 191 E HA 0.396 4.746 4.350 0.001 0.000 0.196 191 E C 1.832 178.507 176.600 0.125 0.000 1.028 191 E CA 0.899 57.346 56.400 0.078 0.000 0.864 191 E CB -0.341 29.403 29.700 0.074 0.000 0.813 191 E HN 0.689 nan 8.360 nan 0.000 0.514 192 M N -0.766 118.915 119.600 0.135 0.000 2.556 192 M HA 0.271 4.751 4.480 0.001 0.000 0.264 192 M C 2.329 178.761 176.300 0.221 0.000 1.163 192 M CA 0.807 56.255 55.300 0.248 0.000 1.186 192 M CB 0.708 33.382 32.600 0.125 0.000 1.321 192 M HN 0.388 nan 8.290 nan 0.000 0.485 193 L N -0.010 121.286 121.223 0.122 0.000 2.737 193 L HA 0.211 4.552 4.340 0.001 0.000 0.246 193 L C 1.047 177.951 176.870 0.057 0.000 1.153 193 L CA 1.533 56.424 54.840 0.084 0.000 0.920 193 L CB -2.874 39.224 42.059 0.064 0.000 1.090 193 L HN 0.674 nan 8.230 nan 0.000 0.430 194 N N -1.738 117.001 118.700 0.065 0.000 2.082 194 N HA 0.369 5.109 4.740 0.001 0.000 0.228 194 N C 1.531 177.049 175.510 0.013 0.000 1.341 194 N CA 0.829 53.899 53.050 0.033 0.000 0.873 194 N CB 0.148 38.658 38.487 0.039 0.000 1.137 194 N HN 0.722 nan 8.380 nan 0.000 0.505 195 K N 0.192 120.608 120.400 0.026 0.000 2.437 195 K HA 0.624 4.945 4.320 0.001 0.000 0.205 195 K C 1.398 177.775 176.600 -0.372 0.000 1.026 195 K CA 0.418 56.639 56.287 -0.110 0.000 1.153 195 K CB -0.975 31.542 32.500 0.028 0.000 0.863 195 K HN 1.665 nan 8.250 nan 0.000 0.502 196 G N 0.121 108.814 108.800 -0.178 0.000 2.221 196 G HA2 -0.237 3.723 3.960 0.001 0.000 0.265 196 G HA3 -0.237 3.723 3.960 0.001 0.000 0.265 196 G C 0.595 175.366 174.900 -0.214 0.000 1.041 196 G CA 0.293 45.286 45.100 -0.177 0.000 0.807 196 G HN 0.562 nan 8.290 nan 0.000 0.502 197 F N 0.279 120.219 119.950 -0.017 0.000 2.811 197 F HA 0.234 4.762 4.527 0.001 0.000 0.301 197 F C 2.702 178.477 175.800 -0.041 0.000 1.151 197 F CA 1.234 59.214 58.000 -0.032 0.000 1.412 197 F CB -0.114 38.867 39.000 -0.032 0.000 1.113 197 F HN 0.391 nan 8.300 nan 0.000 0.579 198 K N 0.989 121.452 120.400 0.105 0.000 2.032 198 K HA -0.301 4.020 4.320 0.001 0.000 0.218 198 K C 1.952 178.585 176.600 0.054 0.000 1.054 198 K CA 2.286 58.613 56.287 0.065 0.000 0.941 198 K CB -1.712 30.811 32.500 0.039 0.000 0.720 198 K HN 0.457 nan 8.250 nan 0.000 0.449 199 E N 1.001 121.224 120.200 0.039 0.000 2.208 199 E HA -0.162 4.189 4.350 0.001 0.000 0.193 199 E C 2.177 178.764 176.600 -0.022 0.000 0.988 199 E CA 1.164 57.587 56.400 0.038 0.000 0.828 199 E CB -0.417 29.293 29.700 0.016 0.000 0.763 199 E HN 0.752 nan 8.360 nan 0.000 0.478 200 Q N -0.322 119.463 119.800 -0.024 0.000 2.046 200 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 200 Q C 2.511 178.427 176.000 -0.139 0.000 0.975 200 Q CA 1.315 57.058 55.803 -0.099 0.000 0.836 200 Q CB -0.218 28.604 28.738 0.140 0.000 0.896 200 Q HN 0.653 nan 8.270 nan 0.000 0.428 201 I N 0.178 120.725 120.570 -0.038 0.000 2.113 201 I HA -0.316 3.855 4.170 0.001 0.000 0.238 201 I C 2.460 178.527 176.117 -0.082 0.000 1.070 201 I CA 1.497 62.745 61.300 -0.087 0.000 1.332 201 I CB -0.579 37.353 38.000 -0.114 0.000 1.044 201 I HN 0.113 nan 8.210 nan 0.000 0.402 202 Y N 2.299 122.494 120.300 -0.176 0.000 2.193 202 Y HA -0.347 4.204 4.550 0.001 0.000 0.285 202 Y C 2.075 177.968 175.900 -0.013 0.000 1.166 202 Y CA 1.729 59.756 58.100 -0.121 0.000 1.181 202 Y CB -0.694 37.706 38.460 -0.099 0.000 0.976 202 Y HN 0.263 nan 8.280 nan 0.000 0.520 203 D N -0.314 119.871 120.400 -0.358 0.000 2.123 203 D HA -0.187 4.454 4.640 0.001 0.000 0.196 203 D C 2.456 178.678 176.300 -0.130 0.000 0.992 203 D CA 1.840 55.577 54.000 -0.438 0.000 0.833 203 D CB -0.571 39.758 40.800 -0.785 0.000 0.954 203 D HN 0.354 nan 8.370 nan 0.000 0.455 204 V N 0.559 120.419 119.914 -0.091 0.000 2.237 204 V HA -0.291 3.829 4.120 0.001 0.000 0.245 204 V C 2.182 178.349 176.094 0.122 0.000 1.046 204 V CA 1.540 63.903 62.300 0.105 0.000 1.007 204 V CB -0.801 31.054 31.823 0.053 0.000 0.638 204 V HN 0.135 nan 8.190 nan 0.000 0.445 205 Y N 1.380 121.634 120.300 -0.077 0.000 2.096 205 Y HA -0.378 4.173 4.550 0.001 0.000 0.276 205 Y C 2.732 178.618 175.900 -0.024 0.000 1.209 205 Y CA 2.281 60.345 58.100 -0.060 0.000 1.137 205 Y CB -0.365 38.051 38.460 -0.073 0.000 0.956 205 Y HN 0.139 nan 8.280 nan 0.000 0.506 206 R N -1.466 119.010 120.500 -0.039 0.000 2.103 206 R HA -0.219 4.121 4.340 0.001 0.000 0.242 206 R C 0.613 176.806 176.300 -0.179 0.000 1.142 206 R CA 1.645 57.651 56.100 -0.156 0.000 0.960 206 R CB -0.669 29.465 30.300 -0.276 0.000 0.858 206 R HN 0.349 nan 8.270 nan 0.000 0.439 207 Y N 0.737 120.977 120.300 -0.099 0.000 2.994 207 Y HA 0.225 4.775 4.550 0.001 0.000 0.393 207 Y C -0.558 175.286 175.900 -0.095 0.000 1.118 207 Y CA -0.042 58.016 58.100 -0.070 0.000 1.906 207 Y CB -0.032 38.417 38.460 -0.018 0.000 1.925 207 Y HN -0.067 nan 8.280 nan 0.000 0.446 208 L N 1.223 122.408 121.223 -0.064 0.000 2.466 208 L HA 0.537 4.877 4.340 0.001 0.000 0.258 208 L C -2.431 174.363 176.870 -0.127 0.000 0.973 208 L CA -2.096 52.687 54.840 -0.095 0.000 0.826 208 L CB 2.108 44.075 42.059 -0.154 0.000 1.372 208 L HN -0.059 nan 8.230 nan 0.000 0.409 209 P HA 0.221 nan 4.420 nan 0.000 0.269 209 P C -2.730 174.519 177.300 -0.085 0.000 1.215 209 P CA -1.031 62.028 63.100 -0.069 0.000 0.780 209 P CB -0.190 31.487 31.700 -0.038 0.000 0.898 210 P HA 0.055 nan 4.420 nan 0.000 0.277 210 P C -0.354 176.934 177.300 -0.020 0.000 1.276 210 P CA -0.401 62.670 63.100 -0.048 0.000 0.788 210 P CB 0.034 31.716 31.700 -0.030 0.000 1.114 211 A N 0.763 123.585 122.820 0.004 0.000 2.554 211 A HA -0.053 4.268 4.320 0.001 0.000 0.303 211 A C 0.646 178.244 177.584 0.022 0.000 1.416 211 A CA 0.769 52.822 52.037 0.027 0.000 1.186 211 A CB -2.108 16.918 19.000 0.044 0.000 0.839 211 A HN 0.453 nan 8.150 nan 0.000 0.506 212 T N 1.837 116.391 114.554 0.000 0.000 2.937 212 T HA 0.172 4.523 4.350 0.001 0.000 0.316 212 T C 0.586 175.325 174.700 0.065 0.000 1.079 212 T CA 0.432 62.540 62.100 0.014 0.000 1.131 212 T CB 0.419 69.273 68.868 -0.024 0.000 1.000 212 T HN 0.825 nan 8.240 nan 0.000 0.549 213 Q N 1.969 121.805 119.800 0.060 0.000 2.340 213 Q HA 0.436 4.776 4.340 0.001 0.000 0.249 213 Q C -1.366 174.692 176.000 0.096 0.000 0.957 213 Q CA -0.543 55.304 55.803 0.072 0.000 0.882 213 Q CB 0.615 29.383 28.738 0.051 0.000 1.235 213 Q HN 0.446 nan 8.270 nan 0.000 0.439 214 V N 4.000 123.980 119.914 0.110 0.000 2.531 214 V HA 0.447 4.567 4.120 0.001 0.000 0.301 214 V C -0.736 175.399 176.094 0.068 0.000 1.034 214 V CA -0.882 61.495 62.300 0.127 0.000 0.865 214 V CB 1.747 33.715 31.823 0.243 0.000 0.995 214 V HN 0.644 nan 8.190 nan 0.000 0.424 215 V N 5.741 125.670 119.914 0.026 0.000 2.448 215 V HA 0.457 4.577 4.120 0.001 0.000 0.295 215 V C -0.551 175.517 176.094 -0.043 0.000 1.025 215 V CA -0.581 61.708 62.300 -0.018 0.000 0.859 215 V CB 1.908 33.694 31.823 -0.061 0.000 0.988 215 V HN 0.646 nan 8.190 nan 0.000 0.431 216 L N 7.230 128.437 121.223 -0.026 0.000 2.295 216 L HA 0.623 4.964 4.340 0.001 0.000 0.281 216 L C -0.691 176.150 176.870 -0.048 0.000 1.018 216 L CA -0.123 54.703 54.840 -0.025 0.000 0.841 216 L CB 0.949 43.013 42.059 0.009 0.000 1.218 216 L HN 0.544 nan 8.230 nan 0.000 0.424 217 I N 4.135 124.659 120.570 -0.077 0.000 2.331 217 I HA 0.449 4.619 4.170 0.001 0.000 0.292 217 I C 0.265 176.375 176.117 -0.013 0.000 0.998 217 I CA 0.166 61.445 61.300 -0.036 0.000 1.267 217 I CB 1.690 39.668 38.000 -0.037 0.000 1.386 217 I HN 0.654 nan 8.210 nan 0.000 0.476 218 S N 3.788 119.490 115.700 0.004 0.000 2.543 218 S HA 0.653 5.123 4.470 0.001 0.000 0.273 218 S C 0.561 175.174 174.600 0.022 0.000 1.152 218 S CA -0.023 58.185 58.200 0.012 0.000 0.910 218 S CB 1.449 64.649 63.200 -0.001 0.000 1.105 218 S HN 0.686 nan 8.310 nan 0.000 0.465 219 A N 2.795 125.636 122.820 0.034 0.000 1.877 219 A HA 0.150 4.471 4.320 0.001 0.000 0.216 219 A C 1.340 178.945 177.584 0.036 0.000 1.186 219 A CA 2.065 54.125 52.037 0.039 0.000 0.620 219 A CB -1.254 17.772 19.000 0.042 0.000 0.822 219 A HN 1.333 nan 8.150 nan 0.000 0.443 220 T N -2.539 112.034 114.554 0.033 0.000 2.902 220 T HA 0.647 4.997 4.350 0.001 0.000 0.283 220 T C -0.599 174.111 174.700 0.015 0.000 1.009 220 T CA -0.644 61.480 62.100 0.038 0.000 1.051 220 T CB 1.328 70.224 68.868 0.045 0.000 0.999 220 T HN 0.178 nan 8.240 nan 0.000 0.474 221 L N 3.033 124.265 121.223 0.015 0.000 2.480 221 L HA 0.376 4.717 4.340 0.001 0.000 0.253 221 L C -2.536 174.347 176.870 0.022 0.000 1.324 221 L CA -1.867 52.932 54.840 -0.068 0.000 0.916 221 L CB 1.287 43.197 42.059 -0.248 0.000 1.160 221 L HN 0.497 nan 8.230 nan 0.000 0.503 222 P HA 0.053 nan 4.420 nan 0.000 0.274 222 P C 0.854 178.257 177.300 0.172 0.000 1.231 222 P CA -0.257 62.932 63.100 0.149 0.000 0.790 222 P CB 0.652 32.413 31.700 0.102 0.000 0.951 223 H N 1.631 120.793 119.070 0.154 0.000 2.362 223 H HA -0.302 4.254 4.556 0.001 0.000 0.294 223 H C 1.848 177.205 175.328 0.049 0.000 1.113 223 H CA 2.782 58.904 56.048 0.122 0.000 1.253 223 H CB -0.057 29.755 29.762 0.084 0.000 1.363 223 H HN 0.579 nan 8.280 nan 0.000 0.494 224 E N 0.598 120.866 120.200 0.113 0.000 2.023 224 E HA -0.130 4.220 4.350 0.001 0.000 0.196 224 E C 2.366 178.953 176.600 -0.022 0.000 1.003 224 E CA 1.394 57.818 56.400 0.040 0.000 0.809 224 E CB -1.207 28.529 29.700 0.060 0.000 0.755 224 E HN 0.314 nan 8.360 nan 0.000 0.449 225 V N 0.278 120.185 119.914 -0.012 0.000 3.241 225 V HA 0.064 4.184 4.120 0.001 0.000 0.269 225 V C 2.607 178.640 176.094 -0.102 0.000 1.151 225 V CA 1.722 64.004 62.300 -0.029 0.000 1.158 225 V CB -0.551 31.268 31.823 -0.006 0.000 0.764 225 V HN 0.758 nan 8.190 nan 0.000 0.508 226 L N -0.301 120.835 121.223 -0.145 0.000 2.013 226 L HA 0.127 4.467 4.340 0.001 0.000 0.204 226 L C 2.767 179.486 176.870 -0.250 0.000 1.081 226 L CA 2.589 57.297 54.840 -0.220 0.000 0.751 226 L CB -1.969 39.965 42.059 -0.209 0.000 0.901 226 L HN 0.505 nan 8.230 nan 0.000 0.440 227 E N -0.435 119.615 120.200 -0.250 0.000 2.108 227 E HA -0.444 3.907 4.350 0.001 0.000 0.203 227 E C 2.124 178.577 176.600 -0.245 0.000 1.022 227 E CA 2.680 58.944 56.400 -0.227 0.000 0.823 227 E CB -1.067 28.519 29.700 -0.190 0.000 0.744 227 E HN 0.813 nan 8.360 nan 0.000 0.456 228 M N 1.055 120.533 119.600 -0.203 0.000 2.422 228 M HA -0.288 4.193 4.480 0.001 0.000 0.252 228 M C 2.591 178.443 176.300 -0.748 0.000 1.058 228 M CA 3.920 59.094 55.300 -0.211 0.000 1.060 228 M CB -0.780 31.786 32.600 -0.057 0.000 1.305 228 M HN 0.664 nan 8.290 nan 0.000 0.435 229 T N -2.421 111.681 114.554 -0.752 0.000 2.788 229 T HA -0.080 4.270 4.350 0.001 0.000 0.268 229 T C 1.698 175.974 174.700 -0.706 0.000 1.044 229 T CA 1.952 63.464 62.100 -0.980 0.000 1.139 229 T CB -1.982 66.583 68.868 -0.504 0.000 0.867 229 T HN 0.678 nan 8.240 nan 0.000 0.454 230 N N 1.773 120.211 118.700 -0.437 0.000 2.430 230 N HA -0.022 4.719 4.740 0.001 0.000 0.186 230 N C 2.097 177.455 175.510 -0.252 0.000 1.032 230 N CA 1.918 54.802 53.050 -0.276 0.000 0.893 230 N CB -1.033 37.338 38.487 -0.192 0.000 0.957 230 N HN 0.920 nan 8.380 nan 0.000 0.442 231 K N -0.089 120.100 120.400 -0.352 0.000 2.334 231 K HA 0.374 4.694 4.320 0.001 0.000 0.195 231 K C 1.315 177.868 176.600 -0.079 0.000 1.045 231 K CA 0.900 57.080 56.287 -0.178 0.000 1.004 231 K CB -0.537 31.909 32.500 -0.090 0.000 0.837 231 K HN 0.833 nan 8.250 nan 0.000 0.510 232 F N -1.993 117.839 119.950 -0.197 0.000 2.767 232 F HA 0.508 5.035 4.527 0.001 0.000 0.323 232 F C 0.718 176.513 175.800 -0.009 0.000 1.091 232 F CA -0.847 57.030 58.000 -0.205 0.000 1.192 232 F CB 0.115 38.696 39.000 -0.697 0.000 1.056 232 F HN -0.140 nan 8.300 nan 0.000 0.571 233 M N 1.493 121.005 119.600 -0.148 0.000 2.649 233 M HA 0.568 5.049 4.480 0.001 0.000 0.294 233 M C -0.511 175.768 176.300 -0.035 0.000 1.206 233 M CA -0.543 54.723 55.300 -0.058 0.000 0.928 233 M CB 1.986 34.496 32.600 -0.149 0.000 1.571 233 M HN 0.095 nan 8.290 nan 0.000 0.501 234 T N -2.374 112.175 114.554 -0.010 0.000 2.971 234 T HA 0.260 4.610 4.350 0.001 0.000 0.304 234 T C -0.609 174.085 174.700 -0.009 0.000 1.038 234 T CA -0.831 61.265 62.100 -0.007 0.000 1.007 234 T CB 1.476 70.355 68.868 0.018 0.000 1.055 234 T HN 0.818 nan 8.240 nan 0.000 0.451 235 D N 2.535 122.926 120.400 -0.014 0.000 2.755 235 D HA -0.112 4.528 4.640 0.001 0.000 0.227 235 D C -2.131 174.166 176.300 -0.007 0.000 1.211 235 D CA 0.384 54.379 54.000 -0.007 0.000 0.663 235 D CB -0.288 40.513 40.800 0.003 0.000 0.983 235 D HN 0.465 nan 8.370 nan 0.000 0.407 236 P HA 0.223 nan 4.420 nan 0.000 0.281 236 P C 0.389 177.683 177.300 -0.010 0.000 1.249 236 P CA -0.735 62.352 63.100 -0.021 0.000 0.810 236 P CB 0.747 32.416 31.700 -0.051 0.000 1.008 237 I N 1.154 121.723 120.570 -0.001 0.000 2.529 237 I HA 0.236 4.406 4.170 0.001 0.000 0.284 237 I C 1.369 177.484 176.117 -0.004 0.000 1.082 237 I CA 0.015 61.319 61.300 0.007 0.000 1.406 237 I CB 0.064 38.074 38.000 0.016 0.000 1.405 237 I HN 0.458 nan 8.210 nan 0.000 0.548 238 R N 6.893 127.395 120.500 0.003 0.000 2.371 238 R HA 0.649 4.990 4.340 0.001 0.000 0.312 238 R C -0.773 175.538 176.300 0.019 0.000 0.980 238 R CA -0.469 55.627 56.100 -0.007 0.000 0.867 238 R CB 0.307 30.599 30.300 -0.014 0.000 1.163 238 R HN 0.653 nan 8.270 nan 0.000 0.492 239 I N 4.633 125.213 120.570 0.017 0.000 2.287 239 I HA 0.353 4.523 4.170 0.001 0.000 0.290 239 I C -0.260 175.879 176.117 0.036 0.000 1.069 239 I CA -0.451 60.869 61.300 0.033 0.000 1.237 239 I CB 0.827 38.849 38.000 0.037 0.000 1.418 239 I HN 0.484 nan 8.210 nan 0.000 0.481 240 L N 5.376 126.633 121.223 0.055 0.000 2.330 240 L HA 0.494 4.835 4.340 0.001 0.000 0.271 240 L C 1.126 178.037 176.870 0.069 0.000 1.013 240 L CA -0.888 53.994 54.840 0.071 0.000 0.816 240 L CB 1.722 43.857 42.059 0.127 0.000 1.287 240 L HN 0.250 nan 8.230 nan 0.000 0.435 241 V N 0.293 120.248 119.914 0.068 0.000 2.270 241 V HA -0.139 3.981 4.120 0.001 0.000 0.245 241 V C 1.429 177.558 176.094 0.057 0.000 1.043 241 V CA 2.152 64.487 62.300 0.058 0.000 1.014 241 V CB -0.748 31.108 31.823 0.054 0.000 0.645 241 V HN 0.861 nan 8.190 nan 0.000 0.447 242 K N 1.145 121.585 120.400 0.067 0.000 2.174 242 K HA 0.411 4.731 4.320 0.001 0.000 0.275 242 K C 0.213 176.847 176.600 0.058 0.000 1.015 242 K CA -0.601 55.719 56.287 0.055 0.000 0.933 242 K CB 0.176 32.707 32.500 0.053 0.000 1.025 242 K HN 0.422 nan 8.250 nan 0.000 0.463 243 R N 0.191 120.715 120.500 0.040 0.000 2.734 243 R HA 0.391 4.731 4.340 0.001 0.000 0.266 243 R C -0.308 176.007 176.300 0.025 0.000 1.044 243 R CA 1.195 57.317 56.100 0.036 0.000 1.128 243 R CB 0.239 30.555 30.300 0.027 0.000 1.010 243 R HN 0.841 nan 8.270 nan 0.000 0.461 244 D N 1.643 122.058 120.400 0.025 0.000 2.736 244 D HA 0.436 5.076 4.640 0.001 0.000 0.243 244 D C -0.183 176.117 176.300 -0.000 0.000 1.304 244 D CA -0.069 53.929 54.000 -0.002 0.000 0.934 244 D CB 1.372 42.174 40.800 0.004 0.000 1.382 244 D HN 0.825 nan 8.370 nan 0.000 0.571 245 E N 0.304 120.495 120.200 -0.015 0.000 2.849 245 E HA 0.790 5.140 4.350 0.001 0.000 0.257 245 E C 0.051 176.630 176.600 -0.035 0.000 1.306 245 E CA -0.429 55.962 56.400 -0.016 0.000 1.058 245 E CB 0.415 30.109 29.700 -0.010 0.000 1.249 245 E HN 0.716 nan 8.360 nan 0.000 0.638 246 L N 1.516 122.705 121.223 -0.056 0.000 2.297 246 L HA 0.564 4.904 4.340 0.001 0.000 0.277 246 L C 1.078 177.910 176.870 -0.064 0.000 1.040 246 L CA -0.411 54.381 54.840 -0.081 0.000 0.867 246 L CB 0.626 42.588 42.059 -0.161 0.000 1.244 246 L HN 0.932 nan 8.230 nan 0.000 0.433 247 T N 0.680 115.205 114.554 -0.050 0.000 2.766 247 T HA 0.542 4.892 4.350 0.001 0.000 0.295 247 T C 0.643 175.308 174.700 -0.058 0.000 1.024 247 T CA 0.278 62.355 62.100 -0.039 0.000 1.018 247 T CB 0.556 69.404 68.868 -0.033 0.000 1.002 247 T HN 0.415 nan 8.240 nan 0.000 0.532 248 L N -0.043 121.151 121.223 -0.049 0.000 3.066 248 L HA 0.798 5.138 4.340 0.001 0.000 0.265 248 L C 1.936 178.782 176.870 -0.040 0.000 1.232 248 L CA 0.759 55.559 54.840 -0.068 0.000 1.031 248 L CB -1.584 40.421 42.059 -0.089 0.000 1.379 248 L HN 1.044 nan 8.230 nan 0.000 0.563 249 E N -0.288 119.894 120.200 -0.030 0.000 2.299 249 E HA 0.203 4.553 4.350 0.001 0.000 0.193 249 E C 2.162 178.750 176.600 -0.020 0.000 0.998 249 E CA 1.085 57.471 56.400 -0.022 0.000 0.851 249 E CB -0.176 29.512 29.700 -0.020 0.000 0.795 249 E HN 0.831 nan 8.360 nan 0.000 0.492 250 G N -0.248 108.540 108.800 -0.020 0.000 2.939 250 G HA2 0.347 4.307 3.960 0.001 0.000 0.210 250 G HA3 0.347 4.307 3.960 0.001 0.000 0.210 250 G C 0.599 175.492 174.900 -0.012 0.000 1.160 250 G CA -0.130 44.964 45.100 -0.010 0.000 0.770 250 G HN 0.423 nan 8.290 nan 0.000 0.543 251 I N 1.394 121.947 120.570 -0.027 0.000 2.336 251 I HA 0.421 4.592 4.170 0.001 0.000 0.292 251 I C 0.464 176.546 176.117 -0.057 0.000 0.991 251 I CA -0.696 60.584 61.300 -0.033 0.000 1.227 251 I CB 1.703 39.671 38.000 -0.053 0.000 1.366 251 I HN -0.003 nan 8.210 nan 0.000 0.466 252 K N 6.261 126.631 120.400 -0.051 0.000 2.276 252 K HA 0.479 4.799 4.320 0.001 0.000 0.285 252 K C -0.435 175.973 176.600 -0.320 0.000 1.062 252 K CA -0.526 55.655 56.287 -0.177 0.000 0.918 252 K CB 0.501 33.004 32.500 0.005 0.000 1.055 252 K HN 0.678 nan 8.250 nan 0.000 0.477 253 Q N 0.872 120.360 119.800 -0.520 0.000 2.312 253 Q HA 0.770 5.111 4.340 0.001 0.000 0.263 253 Q C -1.162 174.461 176.000 -0.628 0.000 0.995 253 Q CA -0.591 55.008 55.803 -0.339 0.000 0.853 253 Q CB 1.583 30.276 28.738 -0.075 0.000 1.300 253 Q HN 0.665 nan 8.270 nan 0.000 0.448 254 F N 1.405 121.457 119.950 0.169 0.000 2.613 254 F HA 0.631 5.158 4.527 0.001 0.000 0.314 254 F C -0.736 175.240 175.800 0.293 0.000 1.075 254 F CA -1.139 56.975 58.000 0.190 0.000 0.945 254 F CB 1.544 40.597 39.000 0.089 0.000 1.310 254 F HN 0.504 nan 8.300 nan 0.000 0.467 255 F N -0.427 119.699 119.950 0.292 0.000 2.578 255 F HA 0.842 5.369 4.527 0.001 0.000 0.311 255 F C -1.927 174.000 175.800 0.212 0.000 1.094 255 F CA -1.323 56.814 58.000 0.229 0.000 0.923 255 F CB 1.158 40.255 39.000 0.162 0.000 1.230 255 F HN 0.147 nan 8.300 nan 0.000 0.450 256 V N 3.866 123.866 119.914 0.144 0.000 2.333 256 V HA 0.563 4.683 4.120 0.001 0.000 0.274 256 V C 0.479 176.616 176.094 0.071 0.000 1.028 256 V CA -0.640 61.659 62.300 -0.001 0.000 0.851 256 V CB 0.841 32.730 31.823 0.110 0.000 1.000 256 V HN 1.058 nan 8.190 nan 0.000 0.456 257 A N 5.133 127.922 122.820 -0.052 0.000 2.489 257 A HA 0.299 4.620 4.320 0.001 0.000 0.289 257 A C 1.250 178.846 177.584 0.019 0.000 1.216 257 A CA 0.667 52.766 52.037 0.104 0.000 0.883 257 A CB 0.265 19.312 19.000 0.078 0.000 1.110 257 A HN 1.192 nan 8.150 nan 0.000 0.523 258 V N 1.510 121.445 119.914 0.036 0.000 2.255 258 V HA 0.238 4.358 4.120 0.001 0.000 0.243 258 V C 1.052 177.107 176.094 -0.065 0.000 1.038 258 V CA 2.467 64.753 62.300 -0.024 0.000 1.008 258 V CB -0.498 31.296 31.823 -0.049 0.000 0.645 258 V HN 1.082 nan 8.190 nan 0.000 0.449 259 E N -0.462 119.680 120.200 -0.097 0.000 4.230 259 E HA 0.736 5.086 4.350 0.001 0.000 0.216 259 E C 0.134 176.731 176.600 -0.005 0.000 1.132 259 E CA 0.248 56.638 56.400 -0.016 0.000 1.404 259 E CB 0.438 30.132 29.700 -0.010 0.000 1.183 259 E HN 1.234 nan 8.360 nan 0.000 0.431 260 R N 0.676 121.225 120.500 0.082 0.000 2.523 260 R HA 0.629 4.969 4.340 0.001 0.000 0.278 260 R C -0.672 175.825 176.300 0.328 0.000 1.150 260 R CA -0.241 55.968 56.100 0.182 0.000 0.987 260 R CB 0.161 30.560 30.300 0.165 0.000 1.232 260 R HN 0.354 nan 8.270 nan 0.000 0.424 261 E N 1.756 122.085 120.200 0.216 0.000 1.791 261 E HA 0.389 4.739 4.350 0.001 0.000 0.263 261 E C -0.158 176.542 176.600 0.167 0.000 1.213 261 E CA 0.745 57.263 56.400 0.196 0.000 0.991 261 E CB 0.325 30.119 29.700 0.156 0.000 1.068 261 E HN 0.797 nan 8.360 nan 0.000 0.417 262 E N 6.015 126.314 120.200 0.165 0.000 3.132 262 E HA 0.090 4.440 4.350 0.001 0.000 0.241 262 E C -0.777 175.819 176.600 -0.006 0.000 1.196 262 E CA -0.569 55.909 56.400 0.131 0.000 0.869 262 E CB -0.082 29.669 29.700 0.084 0.000 1.387 262 E HN 0.635 nan 8.360 nan 0.000 0.393 263 W N 0.611 121.942 121.300 0.051 0.000 3.008 263 W HA 0.147 4.807 4.660 0.001 0.000 0.355 263 W C 1.863 178.323 176.519 -0.098 0.000 1.095 263 W CA 0.597 57.944 57.345 0.003 0.000 1.738 263 W CB 0.893 30.338 29.460 -0.025 0.000 1.091 263 W HN 0.689 nan 8.180 nan 0.000 0.574 264 K N 0.554 120.987 120.400 0.055 0.000 2.021 264 K HA -0.152 4.168 4.320 0.001 0.000 0.205 264 K C 1.437 177.877 176.600 -0.267 0.000 1.047 264 K CA 1.149 57.245 56.287 -0.317 0.000 0.943 264 K CB -1.285 31.024 32.500 -0.319 0.000 0.725 264 K HN 0.015 nan 8.250 nan 0.000 0.439 265 F N 2.763 122.700 119.950 -0.020 0.000 2.027 265 F HA -0.299 4.229 4.527 0.001 0.000 0.297 265 F C 1.960 177.753 175.800 -0.011 0.000 1.129 265 F CA 2.515 60.578 58.000 0.105 0.000 1.195 265 F CB -0.380 38.703 39.000 0.139 0.000 0.960 265 F HN 0.372 nan 8.300 nan 0.000 0.485 266 D N -0.418 119.985 120.400 0.004 0.000 2.170 266 D HA -0.220 4.421 4.640 0.001 0.000 0.193 266 D C 2.277 178.500 176.300 -0.127 0.000 1.004 266 D CA 2.527 56.470 54.000 -0.095 0.000 0.860 266 D CB -0.652 40.137 40.800 -0.018 0.000 0.931 266 D HN 0.522 nan 8.370 nan 0.000 0.448 267 T N -1.211 113.251 114.554 -0.153 0.000 2.857 267 T HA -0.028 4.322 4.350 0.001 0.000 0.266 267 T C 2.549 177.169 174.700 -0.133 0.000 1.048 267 T CA 1.642 63.635 62.100 -0.179 0.000 1.139 267 T CB -0.952 67.738 68.868 -0.296 0.000 0.874 267 T HN 0.182 nan 8.240 nan 0.000 0.455 268 L N 0.853 121.984 121.223 -0.154 0.000 2.131 268 L HA 0.059 4.399 4.340 0.001 0.000 0.210 268 L C 3.112 179.994 176.870 0.020 0.000 1.092 268 L CA 2.064 56.999 54.840 0.159 0.000 0.759 268 L CB -2.166 40.091 42.059 0.329 0.000 0.903 268 L HN 0.738 nan 8.230 nan 0.000 0.435 269 C N -0.684 118.509 119.300 -0.179 0.000 2.476 269 C HA -0.106 4.355 4.460 0.001 0.000 0.278 269 C C 2.608 177.587 174.990 -0.018 0.000 1.274 269 C CA 0.531 59.447 59.018 -0.170 0.000 1.713 269 C CB -0.910 26.630 27.740 -0.333 0.000 2.039 269 C HN 0.746 nan 8.230 nan 0.000 0.484 270 D N 1.222 121.601 120.400 -0.035 0.000 2.172 270 D HA -0.153 4.488 4.640 0.001 0.000 0.196 270 D C 2.119 178.435 176.300 0.027 0.000 0.999 270 D CA 2.087 56.085 54.000 -0.003 0.000 0.856 270 D CB -0.545 40.247 40.800 -0.014 0.000 0.934 270 D HN 0.516 nan 8.370 nan 0.000 0.453 271 L N -0.007 121.251 121.223 0.059 0.000 2.554 271 L HA 0.054 4.395 4.340 0.001 0.000 0.226 271 L C 2.250 179.176 176.870 0.093 0.000 1.137 271 L CA 0.831 55.718 54.840 0.078 0.000 0.863 271 L CB -1.947 40.194 42.059 0.138 0.000 0.985 271 L HN 0.116 nan 8.230 nan 0.000 0.451 272 Y N 0.294 120.581 120.300 -0.022 0.000 2.070 272 Y HA -0.328 4.222 4.550 0.001 0.000 0.280 272 Y C 2.572 178.457 175.900 -0.026 0.000 1.148 272 Y CA 2.006 60.089 58.100 -0.029 0.000 1.125 272 Y CB 0.078 38.504 38.460 -0.057 0.000 0.975 272 Y HN 0.445 nan 8.280 nan 0.000 0.492 273 D N -0.491 119.724 120.400 -0.308 0.000 2.158 273 D HA -0.169 4.472 4.640 0.001 0.000 0.197 273 D C 1.981 178.119 176.300 -0.271 0.000 0.995 273 D CA 2.075 55.843 54.000 -0.387 0.000 0.846 273 D CB -0.431 40.264 40.800 -0.175 0.000 0.941 273 D HN 0.444 nan 8.370 nan 0.000 0.456 274 T N 0.777 115.238 114.554 -0.155 0.000 3.072 274 T HA 0.009 4.360 4.350 0.001 0.000 0.266 274 T C 2.161 176.800 174.700 -0.102 0.000 1.127 274 T CA 0.312 62.349 62.100 -0.105 0.000 1.107 274 T CB 0.042 68.871 68.868 -0.065 0.000 0.910 274 T HN 0.177 nan 8.240 nan 0.000 0.513 275 L N 0.800 121.947 121.223 -0.127 0.000 2.127 275 L HA 0.118 4.459 4.340 0.001 0.000 0.203 275 L C 3.398 180.175 176.870 -0.156 0.000 1.080 275 L CA 1.440 56.222 54.840 -0.097 0.000 0.768 275 L CB -1.739 40.312 42.059 -0.014 0.000 0.924 275 L HN 0.257 nan 8.230 nan 0.000 0.444 276 T N 0.873 115.235 114.554 -0.321 0.000 2.624 276 T HA -0.324 4.026 4.350 0.001 0.000 0.268 276 T C 1.925 176.530 174.700 -0.158 0.000 1.041 276 T CA 2.509 64.431 62.100 -0.296 0.000 1.159 276 T CB -0.683 67.918 68.868 -0.445 0.000 0.863 276 T HN 0.253 nan 8.240 nan 0.000 0.434 277 I N 0.817 121.301 120.570 -0.143 0.000 2.068 277 I HA -0.216 3.954 4.170 0.001 0.000 0.238 277 I C 2.912 178.990 176.117 -0.065 0.000 1.046 277 I CA 2.796 64.042 61.300 -0.090 0.000 1.306 277 I CB -0.511 37.441 38.000 -0.079 0.000 1.023 277 I HN 0.467 nan 8.210 nan 0.000 0.399 278 T N -0.674 113.844 114.554 -0.060 0.000 2.937 278 T HA 0.291 4.642 4.350 0.001 0.000 0.260 278 T C 0.796 175.475 174.700 -0.036 0.000 1.051 278 T CA 1.842 63.917 62.100 -0.040 0.000 1.141 278 T CB -0.274 68.576 68.868 -0.031 0.000 0.879 278 T HN 0.936 nan 8.240 nan 0.000 0.459 279 Q N -1.622 118.152 119.800 -0.042 0.000 3.183 279 Q HA 0.519 4.859 4.340 0.001 0.000 0.054 279 Q C -0.378 175.605 176.000 -0.030 0.000 1.677 279 Q CA 0.187 55.971 55.803 -0.032 0.000 0.258 279 Q CB -1.919 26.804 28.738 -0.025 0.000 0.580 279 Q HN 2.461 nan 8.270 nan 0.000 0.322 280 A N 0.770 123.572 122.820 -0.030 0.000 2.589 280 A HA 0.933 5.253 4.320 0.001 0.000 0.296 280 A C -0.681 176.856 177.584 -0.079 0.000 1.062 280 A CA 0.056 52.068 52.037 -0.042 0.000 0.686 280 A CB 1.869 20.856 19.000 -0.022 0.000 1.282 280 A HN 2.049 nan 8.150 nan 0.000 0.404 281 V N 2.191 122.023 119.914 -0.137 0.000 2.483 281 V HA 0.531 4.651 4.120 0.001 0.000 0.295 281 V C -0.477 175.419 176.094 -0.330 0.000 1.035 281 V CA -0.244 61.889 62.300 -0.279 0.000 0.896 281 V CB 1.448 33.024 31.823 -0.412 0.000 0.986 281 V HN 0.663 nan 8.190 nan 0.000 0.447 282 I N 4.868 125.234 120.570 -0.339 0.000 2.411 282 I HA 0.450 4.620 4.170 0.001 0.000 0.284 282 I C -0.759 175.223 176.117 -0.225 0.000 1.012 282 I CA -0.099 61.086 61.300 -0.191 0.000 1.119 282 I CB 1.209 39.196 38.000 -0.022 0.000 1.261 282 I HN 0.396 nan 8.210 nan 0.000 0.448 283 F N 4.459 124.440 119.950 0.052 0.000 2.399 283 F HA 0.591 5.118 4.527 0.001 0.000 0.328 283 F C 0.256 176.124 175.800 0.112 0.000 1.084 283 F CA -0.383 57.653 58.000 0.061 0.000 1.053 283 F CB 1.510 40.536 39.000 0.044 0.000 1.209 283 F HN 0.372 nan 8.300 nan 0.000 0.502 284 C N 0.791 120.284 119.300 0.322 0.000 2.783 284 C HA 0.355 4.815 4.460 0.001 0.000 0.312 284 C C 1.107 176.207 174.990 0.184 0.000 1.182 284 C CA -1.037 58.123 59.018 0.236 0.000 1.432 284 C CB 0.769 28.596 27.740 0.145 0.000 1.933 284 C HN 0.967 nan 8.230 nan 0.000 0.473 285 N N -0.133 118.661 118.700 0.156 0.000 2.609 285 N HA 0.214 4.954 4.740 0.001 0.000 0.190 285 N C 0.470 176.029 175.510 0.081 0.000 1.157 285 N CA 1.669 54.781 53.050 0.104 0.000 0.918 285 N CB 0.125 38.668 38.487 0.093 0.000 0.978 285 N HN 0.885 nan 8.380 nan 0.000 0.448 286 T N -3.744 110.863 114.554 0.089 0.000 2.932 286 T HA 0.500 4.851 4.350 0.001 0.000 0.318 286 T C 1.148 175.888 174.700 0.066 0.000 1.265 286 T CA 0.607 62.746 62.100 0.066 0.000 1.036 286 T CB 1.257 70.158 68.868 0.055 0.000 1.209 286 T HN 0.318 nan 8.240 nan 0.000 0.484 287 K N 1.626 122.058 120.400 0.053 0.000 2.209 287 K HA 0.054 4.374 4.320 0.001 0.000 0.204 287 K C 2.525 179.156 176.600 0.051 0.000 1.048 287 K CA 2.278 58.594 56.287 0.049 0.000 0.940 287 K CB -1.416 31.107 32.500 0.038 0.000 0.729 287 K HN 0.909 nan 8.250 nan 0.000 0.451 288 R N 0.492 121.020 120.500 0.048 0.000 2.081 288 R HA -0.027 4.314 4.340 0.001 0.000 0.235 288 R C 2.862 179.214 176.300 0.087 0.000 1.131 288 R CA 2.443 58.573 56.100 0.050 0.000 0.960 288 R CB -1.657 28.656 30.300 0.022 0.000 0.856 288 R HN 0.759 nan 8.270 nan 0.000 0.436 289 K N 0.329 120.780 120.400 0.086 0.000 2.026 289 K HA 0.068 4.388 4.320 0.001 0.000 0.208 289 K C 2.483 179.152 176.600 0.116 0.000 1.048 289 K CA 1.511 57.876 56.287 0.130 0.000 0.929 289 K CB -1.199 31.369 32.500 0.113 0.000 0.713 289 K HN 0.286 nan 8.250 nan 0.000 0.439 290 V N 2.452 122.404 119.914 0.063 0.000 2.252 290 V HA -0.343 3.778 4.120 0.001 0.000 0.249 290 V C 2.210 178.316 176.094 0.020 0.000 1.056 290 V CA 2.458 64.772 62.300 0.023 0.000 1.022 290 V CB -0.542 31.300 31.823 0.032 0.000 0.641 290 V HN 0.636 nan 8.190 nan 0.000 0.445 291 D N -1.641 118.791 120.400 0.053 0.000 2.117 291 D HA -0.202 4.438 4.640 0.001 0.000 0.197 291 D C 1.657 177.993 176.300 0.061 0.000 0.987 291 D CA 1.462 55.489 54.000 0.046 0.000 0.829 291 D CB -0.321 40.514 40.800 0.059 0.000 0.961 291 D HN 0.651 nan 8.370 nan 0.000 0.460 292 W N 1.668 122.926 121.300 -0.070 0.000 2.329 292 W HA -0.197 4.464 4.660 0.001 0.000 0.324 292 W C 2.166 178.617 176.519 -0.113 0.000 1.222 292 W CA 1.088 58.378 57.345 -0.091 0.000 1.270 292 W CB -0.851 28.553 29.460 -0.092 0.000 1.167 292 W HN -0.017 nan 8.180 nan 0.000 0.467 293 L N 0.954 122.020 121.223 -0.262 0.000 2.081 293 L HA -0.207 4.133 4.340 0.001 0.000 0.212 293 L C 2.280 178.960 176.870 -0.317 0.000 1.080 293 L CA 2.866 57.414 54.840 -0.488 0.000 0.754 293 L CB -1.375 40.478 42.059 -0.343 0.000 0.893 293 L HN 0.043 nan 8.230 nan 0.000 0.433 294 T N -0.231 114.205 114.554 -0.196 0.000 2.595 294 T HA -0.218 4.132 4.350 0.001 0.000 0.264 294 T C 1.977 176.577 174.700 -0.166 0.000 1.058 294 T CA 2.150 64.168 62.100 -0.137 0.000 1.166 294 T CB -0.641 68.179 68.868 -0.081 0.000 0.863 294 T HN 0.642 nan 8.240 nan 0.000 0.415 295 E N 1.509 121.597 120.200 -0.187 0.000 2.085 295 E HA -0.171 4.180 4.350 0.001 0.000 0.194 295 E C 2.298 178.750 176.600 -0.247 0.000 0.994 295 E CA 2.330 58.625 56.400 -0.175 0.000 0.801 295 E CB -1.363 28.257 29.700 -0.133 0.000 0.743 295 E HN 0.714 nan 8.360 nan 0.000 0.453 296 K N -0.698 119.420 120.400 -0.470 0.000 2.032 296 K HA 0.072 4.392 4.320 0.001 0.000 0.209 296 K C 2.765 179.260 176.600 -0.176 0.000 1.048 296 K CA 3.360 59.304 56.287 -0.571 0.000 0.927 296 K CB -1.512 30.174 32.500 -1.357 0.000 0.712 296 K HN 0.959 nan 8.250 nan 0.000 0.441 297 M N 1.228 120.784 119.600 -0.073 0.000 2.159 297 M HA 0.037 4.517 4.480 0.001 0.000 0.263 297 M C 2.389 178.638 176.300 -0.084 0.000 1.063 297 M CA 2.284 57.585 55.300 0.002 0.000 1.110 297 M CB -0.980 31.581 32.600 -0.065 0.000 1.374 297 M HN 0.545 nan 8.290 nan 0.000 0.411 298 R N 0.362 120.806 120.500 -0.094 0.000 2.339 298 R HA 0.172 4.512 4.340 0.001 0.000 0.199 298 R C -0.261 176.001 176.300 -0.064 0.000 1.018 298 R CA 0.499 56.552 56.100 -0.079 0.000 1.036 298 R CB -0.404 29.855 30.300 -0.069 0.000 0.899 298 R HN 0.855 nan 8.270 nan 0.000 0.473 304 V N -0.910 119.000 119.914 -0.006 0.000 3.333 304 V HA 1.077 5.198 4.120 0.001 0.000 0.312 304 V C 0.220 176.310 176.094 -0.006 0.000 1.520 304 V CA -0.084 62.211 62.300 -0.009 0.000 0.973 304 V CB 0.345 32.137 31.823 -0.051 0.000 1.061 304 V HN 2.529 nan 8.190 nan 0.000 0.483 314 K N -3.299 117.108 120.400 0.012 0.000 1.022 314 K HA 0.373 4.693 4.320 0.001 0.000 0.063 314 K C 1.821 178.428 176.600 0.011 0.000 2.423 314 K CA 1.726 58.019 56.287 0.011 0.000 0.980 314 K CB -1.783 30.723 32.500 0.010 0.000 2.701 314 K HN 2.047 nan 8.250 nan 0.000 0.319 315 E N 0.668 120.875 120.200 0.011 0.000 2.008 315 E HA 0.070 4.420 4.350 0.001 0.000 0.191 315 E C 2.545 179.152 176.600 0.012 0.000 0.986 315 E CA 3.394 59.800 56.400 0.011 0.000 0.807 315 E CB -1.291 28.416 29.700 0.011 0.000 0.766 315 E HN 1.370 nan 8.360 nan 0.000 0.450 316 R N 0.293 120.802 120.500 0.015 0.000 2.134 316 R HA -0.177 4.164 4.340 0.001 0.000 0.248 316 R C 2.672 178.981 176.300 0.015 0.000 1.143 316 R CA 3.647 59.757 56.100 0.016 0.000 0.957 316 R CB -2.006 28.306 30.300 0.021 0.000 0.867 316 R HN 0.907 nan 8.270 nan 0.000 0.441 317 E N -0.030 120.179 120.200 0.015 0.000 2.097 317 E HA -0.231 4.120 4.350 0.001 0.000 0.196 317 E C 2.327 178.935 176.600 0.013 0.000 1.000 317 E CA 2.003 58.412 56.400 0.015 0.000 0.804 317 E CB -1.060 28.649 29.700 0.015 0.000 0.740 317 E HN 0.772 nan 8.360 nan 0.000 0.454 318 S N -0.561 115.146 115.700 0.011 0.000 2.356 318 S HA -0.103 4.367 4.470 0.001 0.000 0.223 318 S C 2.104 176.709 174.600 0.008 0.000 1.032 318 S CA 1.366 59.571 58.200 0.009 0.000 1.005 318 S CB -0.375 62.830 63.200 0.008 0.000 0.867 318 S HN 0.464 nan 8.310 nan 0.000 0.449 319 I N 1.564 122.139 120.570 0.007 0.000 2.099 319 I HA -0.191 3.980 4.170 0.001 0.000 0.239 319 I C 2.616 178.736 176.117 0.005 0.000 1.066 319 I CA 1.732 63.035 61.300 0.005 0.000 1.324 319 I CB -0.464 37.538 38.000 0.003 0.000 1.037 319 I HN 0.331 nan 8.210 nan 0.000 0.401 320 M N 0.047 119.651 119.600 0.007 0.000 2.202 320 M HA -0.262 4.219 4.480 0.001 0.000 0.262 320 M C 2.574 178.880 176.300 0.009 0.000 1.063 320 M CA 2.317 57.622 55.300 0.008 0.000 1.097 320 M CB -0.579 32.028 32.600 0.013 0.000 1.382 320 M HN 0.314 nan 8.290 nan 0.000 0.413 321 K N 0.667 121.073 120.400 0.011 0.000 2.015 321 K HA -0.231 4.089 4.320 0.001 0.000 0.216 321 K C 1.907 178.513 176.600 0.010 0.000 1.052 321 K CA 2.651 58.945 56.287 0.012 0.000 0.937 321 K CB -2.045 30.462 32.500 0.012 0.000 0.719 321 K HN 0.615 nan 8.250 nan 0.000 0.446 322 E N -0.709 119.496 120.200 0.007 0.000 2.023 322 E HA -0.012 4.338 4.350 0.001 0.000 0.196 322 E C 2.558 179.161 176.600 0.004 0.000 1.003 322 E CA 2.644 59.048 56.400 0.006 0.000 0.809 322 E CB -1.559 28.143 29.700 0.004 0.000 0.755 322 E HN 1.202 nan 8.360 nan 0.000 0.449 323 F N 1.289 121.240 119.950 0.002 0.000 2.154 323 F HA 0.071 4.599 4.527 0.001 0.000 0.301 323 F C 3.090 178.889 175.800 -0.001 0.000 1.087 323 F CA 3.833 61.832 58.000 -0.002 0.000 1.274 323 F CB -1.639 37.356 39.000 -0.008 0.000 1.009 323 F HN 0.675 nan 8.300 nan 0.000 0.485 324 R N 0.351 120.853 120.500 0.003 0.000 2.148 324 R HA 0.147 4.487 4.340 0.001 0.000 0.223 324 R C 2.627 178.932 176.300 0.009 0.000 1.088 324 R CA 1.847 57.950 56.100 0.006 0.000 0.985 324 R CB -1.993 28.312 30.300 0.009 0.000 0.880 324 R HN 1.110 nan 8.270 nan 0.000 0.451 325 S N -0.664 115.042 115.700 0.010 0.000 2.419 325 S HA 0.241 4.711 4.470 0.001 0.000 0.235 325 S C 2.245 176.851 174.600 0.010 0.000 1.019 325 S CA 2.093 60.300 58.200 0.012 0.000 0.982 325 S CB -0.278 62.929 63.200 0.011 0.000 0.789 325 S HN 1.757 nan 8.310 nan 0.000 0.490 326 G N -0.671 108.133 108.800 0.006 0.000 2.279 326 G HA2 0.041 4.001 3.960 0.001 0.000 0.223 326 G HA3 0.041 4.001 3.960 0.001 0.000 0.223 326 G C 1.248 176.150 174.900 0.002 0.000 1.015 326 G CA 0.732 45.834 45.100 0.003 0.000 0.621 326 G HN 1.540 nan 8.290 nan 0.000 0.506 327 A N -0.086 122.736 122.820 0.004 0.000 2.272 327 A HA 0.515 4.836 4.320 0.001 0.000 0.213 327 A C 1.241 178.829 177.584 0.006 0.000 1.183 327 A CA 2.124 54.164 52.037 0.005 0.000 0.719 327 A CB -0.164 18.840 19.000 0.005 0.000 0.771 327 A HN 1.117 nan 8.150 nan 0.000 0.484 328 S N -2.373 113.330 115.700 0.005 0.000 2.561 328 S HA 0.553 5.023 4.470 0.001 0.000 0.303 328 S C 1.009 175.612 174.600 0.005 0.000 1.110 328 S CA 0.051 58.255 58.200 0.008 0.000 1.034 328 S CB 1.582 64.784 63.200 0.003 0.000 1.010 328 S HN 0.605 nan 8.310 nan 0.000 0.482 329 R N 1.788 122.297 120.500 0.014 0.000 2.276 329 R HA 0.479 4.819 4.340 0.001 0.000 0.196 329 R C 0.265 176.574 176.300 0.016 0.000 0.961 329 R CA 0.772 56.875 56.100 0.005 0.000 1.024 329 R CB -0.194 30.102 30.300 -0.007 0.000 0.940 329 R HN 0.483 nan 8.270 nan 0.000 0.480 330 V N 0.579 120.512 119.914 0.031 0.000 2.637 330 V HA 0.528 4.649 4.120 0.001 0.000 0.274 330 V C -0.437 175.654 176.094 -0.006 0.000 1.004 330 V CA -0.837 61.481 62.300 0.030 0.000 0.894 330 V CB 0.899 32.790 31.823 0.113 0.000 1.046 330 V HN 0.476 nan 8.190 nan 0.000 0.467 331 L N 3.466 124.662 121.223 -0.044 0.000 2.281 331 L HA 0.926 5.266 4.340 0.001 0.000 0.285 331 L C 0.429 177.233 176.870 -0.109 0.000 1.074 331 L CA 0.166 54.965 54.840 -0.068 0.000 0.817 331 L CB 0.720 42.731 42.059 -0.079 0.000 1.168 331 L HN 0.987 nan 8.230 nan 0.000 0.434 332 I N 3.111 123.629 120.570 -0.087 0.000 2.317 332 I HA 0.629 4.800 4.170 0.001 0.000 0.286 332 I C 0.742 176.807 176.117 -0.087 0.000 1.119 332 I CA 0.181 61.419 61.300 -0.103 0.000 1.228 332 I CB -0.100 37.856 38.000 -0.072 0.000 1.476 332 I HN 1.114 nan 8.210 nan 0.000 0.514 333 S N 3.447 119.066 115.700 -0.136 0.000 2.477 333 S HA 0.781 5.251 4.470 0.001 0.000 0.261 333 S C 0.681 175.329 174.600 0.080 0.000 1.197 333 S CA 0.751 58.927 58.200 -0.040 0.000 1.015 333 S CB 0.898 64.065 63.200 -0.055 0.000 1.077 333 S HN 0.969 nan 8.310 nan 0.000 0.505 344 P HA 0.646 nan 4.420 nan 0.000 0.277 344 P C -0.215 177.105 177.300 0.033 0.000 1.240 344 P CA 0.418 63.544 63.100 0.044 0.000 0.798 344 P CB 0.640 32.354 31.700 0.022 0.000 0.979 345 Q N 0.667 120.477 119.800 0.017 0.000 2.281 345 Q HA 0.529 4.869 4.340 0.001 0.000 0.267 345 Q C -0.566 175.434 176.000 -0.001 0.000 1.053 345 Q CA -0.253 55.554 55.803 0.007 0.000 0.905 345 Q CB 0.240 28.977 28.738 -0.003 0.000 1.195 345 Q HN 0.416 nan 8.270 nan 0.000 0.398 346 V N 1.776 121.689 119.914 -0.001 0.000 2.852 346 V HA 0.241 4.361 4.120 0.001 0.000 0.300 346 V C 1.065 177.156 176.094 -0.005 0.000 1.205 346 V CA 0.099 62.394 62.300 -0.008 0.000 0.940 346 V CB 2.382 34.197 31.823 -0.014 0.000 1.047 346 V HN 1.067 nan 8.190 nan 0.000 0.429 347 S N 3.864 119.559 115.700 -0.007 0.000 2.423 347 S HA 0.045 4.515 4.470 0.001 0.000 0.231 347 S C 0.267 174.871 174.600 0.008 0.000 1.014 347 S CA 0.945 59.144 58.200 -0.001 0.000 0.965 347 S CB -0.011 63.186 63.200 -0.005 0.000 0.785 347 S HN 0.712 nan 8.310 nan 0.000 0.495 348 L N 0.495 121.718 121.223 0.001 0.000 2.439 348 L HA 0.674 5.015 4.340 0.001 0.000 0.270 348 L C -1.509 175.356 176.870 -0.009 0.000 0.972 348 L CA -1.059 53.786 54.840 0.007 0.000 0.836 348 L CB 1.539 43.599 42.059 0.003 0.000 1.255 348 L HN 0.161 nan 8.230 nan 0.000 0.404 349 I N 5.704 126.276 120.570 0.002 0.000 2.474 349 I HA 0.515 4.686 4.170 0.001 0.000 0.294 349 I C -0.640 175.472 176.117 -0.009 0.000 1.005 349 I CA -0.465 60.832 61.300 -0.005 0.000 1.113 349 I CB 2.117 40.145 38.000 0.046 0.000 1.289 349 I HN 0.521 nan 8.210 nan 0.000 0.436 350 I N 5.506 126.049 120.570 -0.046 0.000 2.465 350 I HA 0.301 4.471 4.170 0.001 0.000 0.291 350 I C -0.605 175.497 176.117 -0.025 0.000 1.014 350 I CA -0.653 60.579 61.300 -0.114 0.000 1.093 350 I CB 1.680 39.543 38.000 -0.229 0.000 1.267 350 I HN 0.488 nan 8.210 nan 0.000 0.431 351 N N 6.031 124.710 118.700 -0.034 0.000 2.500 351 N HA 0.095 4.835 4.740 0.001 0.000 0.236 351 N C 0.340 175.863 175.510 0.021 0.000 1.022 351 N CA -0.180 52.935 53.050 0.108 0.000 0.935 351 N CB 1.094 39.680 38.487 0.165 0.000 1.147 351 N HN 0.625 nan 8.380 nan 0.000 0.512 352 Y N 1.413 121.715 120.300 0.004 0.000 2.242 352 Y HA -0.095 4.455 4.550 0.001 0.000 0.291 352 Y C -0.031 176.050 175.900 0.302 0.000 1.137 352 Y CA 1.043 59.247 58.100 0.174 0.000 1.181 352 Y CB 0.532 39.143 38.460 0.251 0.000 0.989 352 Y HN 0.345 nan 8.280 nan 0.000 0.527 353 D N -0.253 120.411 120.400 0.441 0.000 2.350 353 D HA 0.354 4.994 4.640 0.001 0.000 0.238 353 D C -1.162 175.283 176.300 0.240 0.000 0.989 353 D CA -0.400 53.797 54.000 0.328 0.000 0.921 353 D CB 1.980 42.956 40.800 0.293 0.000 1.297 353 D HN 0.009 nan 8.370 nan 0.000 0.490 354 L N 2.169 123.509 121.223 0.195 0.000 2.295 354 L HA 0.350 4.690 4.340 0.001 0.000 0.285 354 L C -2.048 174.898 176.870 0.126 0.000 1.035 354 L CA -1.653 53.287 54.840 0.166 0.000 0.806 354 L CB 1.564 43.704 42.059 0.135 0.000 1.214 354 L HN 0.097 nan 8.230 nan 0.000 0.426 355 P HA 0.137 nan 4.420 nan 0.000 0.271 355 P C -0.409 176.915 177.300 0.041 0.000 1.220 355 P CA -0.305 62.838 63.100 0.072 0.000 0.768 355 P CB 0.998 32.737 31.700 0.065 0.000 0.848 356 N N 1.555 120.269 118.700 0.022 0.000 2.069 356 N HA -0.131 4.610 4.740 0.001 0.000 0.191 356 N C 0.874 176.361 175.510 -0.039 0.000 1.031 356 N CA 1.151 54.198 53.050 -0.005 0.000 0.852 356 N CB -0.809 37.676 38.487 -0.003 0.000 1.018 356 N HN 0.492 nan 8.380 nan 0.000 0.423 357 N N 1.331 120.010 118.700 -0.035 0.000 2.468 357 N HA 0.015 4.756 4.740 0.001 0.000 0.265 357 N C 0.575 176.038 175.510 -0.078 0.000 1.199 357 N CA 0.138 53.148 53.050 -0.066 0.000 0.928 357 N CB 0.608 39.072 38.487 -0.038 0.000 1.059 357 N HN 0.039 nan 8.380 nan 0.000 0.467 358 R N 2.416 122.784 120.500 -0.221 0.000 2.090 358 R HA -0.049 4.291 4.340 0.001 0.000 0.228 358 R C 1.375 177.668 176.300 -0.012 0.000 1.110 358 R CA 0.834 56.767 56.100 -0.278 0.000 0.973 358 R CB -0.075 29.681 30.300 -0.906 0.000 0.869 358 R HN 0.574 nan 8.270 nan 0.000 0.440 359 E N 0.517 120.704 120.200 -0.022 0.000 2.265 359 E HA -0.106 4.244 4.350 0.001 0.000 0.196 359 E C 1.308 178.133 176.600 0.375 0.000 0.996 359 E CA 0.696 57.269 56.400 0.289 0.000 0.832 359 E CB -0.068 29.772 29.700 0.234 0.000 0.756 359 E HN 0.071 nan 8.360 nan 0.000 0.491 360 L N -0.140 121.213 121.223 0.217 0.000 2.012 360 L HA -0.194 4.146 4.340 0.001 0.000 0.210 360 L C 1.980 178.948 176.870 0.163 0.000 1.073 360 L CA 1.863 56.799 54.840 0.160 0.000 0.748 360 L CB -1.324 40.759 42.059 0.040 0.000 0.891 360 L HN 0.293 nan 8.230 nan 0.000 0.431 361 Y N 0.843 121.188 120.300 0.075 0.000 2.073 361 Y HA -0.327 4.223 4.550 0.001 0.000 0.270 361 Y C 2.389 178.216 175.900 -0.122 0.000 1.226 361 Y CA 2.494 60.585 58.100 -0.014 0.000 1.117 361 Y CB -0.392 38.092 38.460 0.039 0.000 0.939 361 Y HN 0.353 nan 8.280 nan 0.000 0.504 362 I N -3.458 117.069 120.570 -0.072 0.000 3.578 362 I HA -0.053 4.117 4.170 0.001 0.000 0.295 362 I C 1.893 177.865 176.117 -0.241 0.000 1.280 362 I CA 0.789 61.932 61.300 -0.262 0.000 1.347 362 I CB -0.490 37.350 38.000 -0.266 0.000 1.051 362 I HN 0.164 nan 8.210 nan 0.000 0.460 363 H N 2.028 121.048 119.070 -0.083 0.000 2.372 363 H HA 0.098 4.654 4.556 0.001 0.000 0.301 363 H C 1.997 177.216 175.328 -0.181 0.000 1.065 363 H CA 1.289 57.280 56.048 -0.095 0.000 1.364 363 H CB 0.027 29.750 29.762 -0.066 0.000 1.406 363 H HN 0.408 nan 8.280 nan 0.000 0.521 364 R N 0.329 120.701 120.500 -0.213 0.000 2.105 364 R HA -0.003 4.338 4.340 0.001 0.000 0.239 364 R C 0.305 176.514 176.300 -0.153 0.000 1.135 364 R CA 0.919 56.771 56.100 -0.413 0.000 0.967 364 R CB 0.164 30.099 30.300 -0.608 0.000 0.861 364 R HN 0.165 nan 8.270 nan 0.000 0.442 365 I N -0.478 119.944 120.570 -0.247 0.000 2.500 365 I HA 0.390 4.560 4.170 0.001 0.000 0.286 365 I C -0.650 175.334 176.117 -0.221 0.000 1.063 365 I CA -0.649 60.512 61.300 -0.232 0.000 1.062 365 I CB 2.515 40.264 38.000 -0.420 0.000 1.223 365 I HN 0.074 nan 8.210 nan 0.000 0.435 366 G N 5.404 114.124 108.800 -0.133 0.000 1.959 366 G HA2 0.216 4.177 3.960 0.001 0.000 0.289 366 G HA3 0.216 4.177 3.960 0.001 0.000 0.289 366 G C -1.113 173.744 174.900 -0.070 0.000 1.705 366 G CA -1.127 43.900 45.100 -0.122 0.000 0.913 366 G HN 0.706 nan 8.290 nan 0.000 0.686 367 R N 1.066 121.535 120.500 -0.051 0.000 2.594 367 R HA 0.707 5.047 4.340 0.001 0.000 0.272 367 R C 0.827 177.107 176.300 -0.034 0.000 1.074 367 R CA 0.500 56.584 56.100 -0.026 0.000 1.105 367 R CB 1.151 31.444 30.300 -0.013 0.000 1.008 367 R HN 1.816 nan 8.270 nan 0.000 0.472 368 S N 0.640 116.327 115.700 -0.021 0.000 3.183 368 S HA -0.045 4.426 4.470 0.001 0.000 0.181 368 S C 0.860 175.484 174.600 0.040 0.000 1.005 368 S CA 0.060 58.266 58.200 0.012 0.000 0.983 368 S CB -1.447 61.765 63.200 0.020 0.000 0.984 368 S HN 0.835 nan 8.310 nan 0.000 0.659 369 G N 0.367 109.155 108.800 -0.021 0.000 2.826 369 G HA2 0.519 4.479 3.960 0.001 0.000 0.197 369 G HA3 0.519 4.479 3.960 0.001 0.000 0.197 369 G C 1.065 175.919 174.900 -0.077 0.000 1.072 369 G CA 1.534 46.605 45.100 -0.050 0.000 0.733 369 G HN 1.133 nan 8.290 nan 0.000 0.674 370 R N -0.088 120.300 120.500 -0.187 0.000 0.604 370 R HA 0.134 4.474 4.340 0.001 0.000 0.044 370 R C 1.497 177.799 176.300 0.002 0.000 0.427 370 R CA 1.318 57.291 56.100 -0.213 0.000 2.173 370 R CB -1.962 27.937 30.300 -0.669 0.000 0.474 370 R HN 0.621 nan 8.270 nan 0.000 0.809 371 Y N -1.384 118.959 120.300 0.071 0.000 4.730 371 Y HA -0.215 4.335 4.550 0.001 0.000 0.199 371 Y C 1.114 176.999 175.900 -0.026 0.000 0.992 371 Y CA 0.603 58.701 58.100 -0.003 0.000 1.692 371 Y CB -2.290 36.166 38.460 -0.007 0.000 1.582 371 Y HN 0.851 nan 8.280 nan 0.000 0.563 372 G N -1.363 107.508 108.800 0.117 0.000 2.498 372 G HA2 0.786 4.746 3.960 0.001 0.000 0.312 372 G HA3 0.786 4.746 3.960 0.001 0.000 0.312 372 G C -0.734 174.186 174.900 0.033 0.000 1.230 372 G CA -0.409 44.725 45.100 0.056 0.000 0.968 372 G HN 0.423 nan 8.290 nan 0.000 0.481 373 R N -0.416 120.091 120.500 0.012 0.000 2.407 373 R HA 0.841 5.182 4.340 0.001 0.000 0.303 373 R C 0.549 176.853 176.300 0.006 0.000 0.981 373 R CA 0.104 56.206 56.100 0.004 0.000 0.905 373 R CB -0.397 29.897 30.300 -0.010 0.000 1.099 373 R HN 1.397 nan 8.270 nan 0.000 0.459 374 K N 0.061 120.467 120.400 0.011 0.000 2.508 374 K HA 0.534 4.854 4.320 0.001 0.000 0.273 374 K C 0.889 177.496 176.600 0.010 0.000 0.964 374 K CA 0.589 56.883 56.287 0.011 0.000 0.948 374 K CB 0.228 32.739 32.500 0.018 0.000 0.917 374 K HN 2.021 nan 8.250 nan 0.000 0.512 375 G N -1.663 107.146 108.800 0.015 0.000 2.559 375 G HA2 0.522 4.482 3.960 0.001 0.000 0.291 375 G HA3 0.522 4.482 3.960 0.001 0.000 0.291 375 G C -1.817 173.107 174.900 0.041 0.000 1.424 375 G CA -0.060 45.051 45.100 0.019 0.000 0.786 375 G HN 1.015 nan 8.290 nan 0.000 0.485 376 V N 0.331 120.279 119.914 0.056 0.000 2.525 376 V HA 0.739 4.859 4.120 0.001 0.000 0.299 376 V C 0.152 176.306 176.094 0.099 0.000 1.034 376 V CA -0.367 62.004 62.300 0.118 0.000 0.863 376 V CB 1.234 33.153 31.823 0.161 0.000 0.999 376 V HN 1.401 nan 8.190 nan 0.000 0.423 377 A N 4.759 127.640 122.820 0.102 0.000 2.317 377 A HA 0.913 5.234 4.320 0.001 0.000 0.327 377 A C -0.914 176.771 177.584 0.168 0.000 1.178 377 A CA -0.569 51.513 52.037 0.076 0.000 0.817 377 A CB 1.707 20.704 19.000 -0.005 0.000 1.189 377 A HN 0.661 nan 8.150 nan 0.000 0.489 378 V N 3.412 123.394 119.914 0.113 0.000 2.540 378 V HA 0.383 4.504 4.120 0.001 0.000 0.302 378 V C -0.625 175.502 176.094 0.055 0.000 1.035 378 V CA -0.837 61.543 62.300 0.134 0.000 0.873 378 V CB 1.953 33.808 31.823 0.054 0.000 0.992 378 V HN 0.946 nan 8.190 nan 0.000 0.428 379 N N 4.151 122.972 118.700 0.201 0.000 2.407 379 N HA 0.462 5.202 4.740 0.001 0.000 0.277 379 N C -1.478 174.272 175.510 0.399 0.000 0.995 379 N CA -0.498 52.690 53.050 0.230 0.000 0.903 379 N CB 1.971 40.640 38.487 0.304 0.000 1.218 379 N HN 0.355 nan 8.380 nan 0.000 0.487 380 F N 1.720 121.761 119.950 0.151 0.000 2.404 380 F HA 0.280 4.808 4.527 0.001 0.000 0.358 380 F C 0.418 176.284 175.800 0.110 0.000 1.120 380 F CA -0.977 57.072 58.000 0.082 0.000 1.144 380 F CB 0.680 39.638 39.000 -0.070 0.000 1.133 380 F HN 0.038 nan 8.300 nan 0.000 0.495 381 V N 2.977 123.079 119.914 0.312 0.000 2.409 381 V HA 0.522 4.642 4.120 0.001 0.000 0.290 381 V C 0.208 176.396 176.094 0.157 0.000 1.017 381 V CA -1.427 61.007 62.300 0.223 0.000 0.841 381 V CB 0.594 32.558 31.823 0.234 0.000 1.003 381 V HN 0.706 nan 8.190 nan 0.000 0.426 382 K N 2.121 122.597 120.400 0.126 0.000 2.319 382 K HA 0.216 4.537 4.320 0.001 0.000 0.265 382 K C 1.012 177.656 176.600 0.074 0.000 1.000 382 K CA 0.000 56.345 56.287 0.095 0.000 0.943 382 K CB -0.066 32.492 32.500 0.097 0.000 0.950 382 K HN 0.665 nan 8.250 nan 0.000 0.485 383 N N 1.238 119.968 118.700 0.051 0.000 2.132 383 N HA -0.180 4.560 4.740 0.001 0.000 0.191 383 N C 1.195 176.723 175.510 0.030 0.000 1.015 383 N CA 1.842 54.912 53.050 0.033 0.000 0.864 383 N CB 0.030 38.523 38.487 0.011 0.000 1.006 383 N HN 0.766 nan 8.380 nan 0.000 0.430 384 D N -0.250 120.172 120.400 0.036 0.000 2.144 384 D HA -0.120 4.520 4.640 0.001 0.000 0.199 384 D C 0.889 177.206 176.300 0.029 0.000 0.984 384 D CA 1.606 55.624 54.000 0.031 0.000 0.834 384 D CB -0.325 40.496 40.800 0.036 0.000 0.955 384 D HN 0.619 nan 8.370 nan 0.000 0.465 385 D N 0.190 120.616 120.400 0.043 0.000 2.342 385 D HA 0.200 4.840 4.640 0.001 0.000 0.221 385 D C 2.007 178.317 176.300 0.017 0.000 1.101 385 D CA -0.184 53.839 54.000 0.039 0.000 0.837 385 D CB -0.532 40.310 40.800 0.070 0.000 0.938 385 D HN 0.107 nan 8.370 nan 0.000 0.508 386 I N -0.077 120.496 120.570 0.005 0.000 2.286 386 I HA -0.046 4.125 4.170 0.001 0.000 0.245 386 I C 3.484 179.565 176.117 -0.059 0.000 1.104 386 I CA 1.340 62.620 61.300 -0.034 0.000 1.397 386 I CB -0.092 37.893 38.000 -0.025 0.000 1.072 386 I HN 0.343 nan 8.210 nan 0.000 0.417 387 R N 0.641 121.119 120.500 -0.036 0.000 2.091 387 R HA -0.138 4.202 4.340 0.001 0.000 0.238 387 R C 2.138 178.410 176.300 -0.046 0.000 1.136 387 R CA 2.062 58.139 56.100 -0.040 0.000 0.959 387 R CB -1.973 28.312 30.300 -0.025 0.000 0.856 387 R HN 0.275 nan 8.270 nan 0.000 0.437 388 V N 0.596 120.489 119.914 -0.035 0.000 2.392 388 V HA -0.209 3.911 4.120 0.001 0.000 0.249 388 V C 2.512 178.566 176.094 -0.066 0.000 1.059 388 V CA 1.793 64.069 62.300 -0.040 0.000 1.051 388 V CB -0.533 31.281 31.823 -0.015 0.000 0.658 388 V HN 0.500 nan 8.190 nan 0.000 0.455 389 L N 0.907 122.084 121.223 -0.077 0.000 2.027 389 L HA -0.121 4.220 4.340 0.001 0.000 0.206 389 L C 2.854 179.634 176.870 -0.149 0.000 1.074 389 L CA 2.666 57.430 54.840 -0.127 0.000 0.745 389 L CB -0.887 41.073 42.059 -0.165 0.000 0.898 389 L HN 0.308 nan 8.230 nan 0.000 0.433 390 R N 0.083 120.505 120.500 -0.131 0.000 2.091 390 R HA -0.159 4.181 4.340 0.001 0.000 0.238 390 R C 2.026 178.280 176.300 -0.077 0.000 1.136 390 R CA 2.437 58.472 56.100 -0.108 0.000 0.959 390 R CB -2.501 27.747 30.300 -0.087 0.000 0.856 390 R HN 0.650 nan 8.270 nan 0.000 0.437 391 D N 0.795 121.155 120.400 -0.068 0.000 2.104 391 D HA -0.070 4.571 4.640 0.001 0.000 0.194 391 D C 2.069 178.344 176.300 -0.042 0.000 0.994 391 D CA 1.638 55.608 54.000 -0.050 0.000 0.830 391 D CB -0.291 40.473 40.800 -0.060 0.000 0.959 391 D HN 0.578 nan 8.370 nan 0.000 0.452 392 I N -0.014 120.506 120.570 -0.084 0.000 2.252 392 I HA -0.122 4.049 4.170 0.001 0.000 0.245 392 I C 2.708 178.823 176.117 -0.004 0.000 1.102 392 I CA 1.376 62.629 61.300 -0.078 0.000 1.385 392 I CB -0.287 37.548 38.000 -0.275 0.000 1.064 392 I HN 0.303 nan 8.210 nan 0.000 0.414 393 E N 0.727 120.879 120.200 -0.080 0.000 2.065 393 E HA -0.313 4.037 4.350 0.001 0.000 0.201 393 E C 2.237 178.847 176.600 0.017 0.000 1.016 393 E CA 1.692 58.065 56.400 -0.044 0.000 0.818 393 E CB -0.000 29.650 29.700 -0.083 0.000 0.749 393 E HN 0.496 nan 8.360 nan 0.000 0.453 394 Q N -0.958 118.843 119.800 0.001 0.000 2.167 394 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 394 Q C 1.977 177.975 176.000 -0.003 0.000 0.970 394 Q CA 1.118 56.920 55.803 -0.001 0.000 0.855 394 Q CB -0.175 28.558 28.738 -0.010 0.000 0.911 394 Q HN 0.407 nan 8.270 nan 0.000 0.438 395 Y N 0.034 120.241 120.300 -0.155 0.000 2.128 395 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 395 Y C 1.225 176.895 175.900 -0.384 0.000 1.154 395 Y CA 1.762 59.672 58.100 -0.316 0.000 1.149 395 Y CB -0.196 37.981 38.460 -0.471 0.000 0.976 395 Y HN 0.108 nan 8.280 nan 0.000 0.505 396 Y N -0.303 120.013 120.300 0.027 0.000 2.466 396 Y HA 0.203 4.753 4.550 0.001 0.000 0.272 396 Y C 0.945 176.818 175.900 -0.044 0.000 1.169 396 Y CA 0.284 58.369 58.100 -0.025 0.000 1.285 396 Y CB -0.155 38.343 38.460 0.063 0.000 1.078 396 Y HN -0.097 nan 8.280 nan 0.000 0.523 397 S N 0.946 116.680 115.700 0.057 0.000 3.667 397 S HA -0.192 4.278 4.470 0.001 0.000 0.405 397 S C -0.046 174.578 174.600 0.042 0.000 0.913 397 S CA 1.019 59.230 58.200 0.019 0.000 1.288 397 S CB -1.560 61.630 63.200 -0.016 0.000 0.905 397 S HN 0.514 nan 8.310 nan 0.000 0.550 398 T N -0.052 114.530 114.554 0.047 0.000 3.041 398 T HA 0.623 4.973 4.350 0.001 0.000 0.321 398 T C -0.423 174.281 174.700 0.008 0.000 1.184 398 T CA 0.440 62.561 62.100 0.035 0.000 1.050 398 T CB 1.646 70.554 68.868 0.067 0.000 1.159 398 T HN 0.887 nan 8.240 nan 0.000 0.469 399 Q N 3.277 123.074 119.800 -0.005 0.000 2.352 399 Q HA 0.663 5.004 4.340 0.001 0.000 0.260 399 Q C -0.158 175.828 176.000 -0.023 0.000 0.976 399 Q CA 0.096 55.892 55.803 -0.011 0.000 0.881 399 Q CB 0.250 28.985 28.738 -0.006 0.000 1.235 399 Q HN 0.782 nan 8.270 nan 0.000 0.419 400 I N 2.870 123.436 120.570 -0.007 0.000 2.537 400 I HA 0.219 4.389 4.170 0.001 0.000 0.276 400 I C -1.119 175.115 176.117 0.194 0.000 1.063 400 I CA -0.790 60.530 61.300 0.033 0.000 1.144 400 I CB 1.652 39.649 38.000 -0.005 0.000 1.252 400 I HN 0.718 nan 8.210 nan 0.000 0.480 401 D N 3.864 124.383 120.400 0.198 0.000 2.354 401 D HA 0.398 5.038 4.640 0.001 0.000 0.247 401 D C 0.631 177.233 176.300 0.503 0.000 1.138 401 D CA -0.061 54.145 54.000 0.343 0.000 0.958 401 D CB 0.705 41.634 40.800 0.215 0.000 1.144 401 D HN 0.552 nan 8.370 nan 0.000 0.458 402 E N 0.455 120.800 120.200 0.242 0.000 2.383 402 E HA 0.205 4.555 4.350 0.001 0.000 0.264 402 E C -0.047 176.500 176.600 -0.089 0.000 1.050 402 E CA -0.527 55.594 56.400 -0.465 0.000 0.896 402 E CB 0.289 29.710 29.700 -0.466 0.000 0.982 402 E HN 0.593 nan 8.360 nan 0.000 0.424 403 M N 4.115 123.598 119.600 -0.195 0.000 2.292 403 M HA 0.205 4.686 4.480 0.001 0.000 0.342 403 M C -1.543 174.652 176.300 -0.176 0.000 1.538 403 M CA -1.090 54.127 55.300 -0.138 0.000 1.163 403 M CB 1.191 33.729 32.600 -0.104 0.000 1.823 403 M HN 0.399 nan 8.290 nan 0.000 0.462 404 P HA 0.146 nan 4.420 nan 0.000 0.255 404 P C 0.153 177.371 177.300 -0.138 0.000 1.248 404 P CA 0.743 63.761 63.100 -0.137 0.000 0.807 404 P CB -0.012 31.625 31.700 -0.104 0.000 1.150 405 M N -1.265 118.234 119.600 -0.168 0.000 3.165 405 M HA -0.160 4.320 4.480 0.001 0.000 0.177 405 M C -0.544 175.680 176.300 -0.126 0.000 1.252 405 M CA 1.085 56.309 55.300 -0.126 0.000 0.804 405 M CB -3.302 29.248 32.600 -0.083 0.000 1.290 405 M HN 0.473 nan 8.290 nan 0.000 0.698 406 N N -0.524 118.076 118.700 -0.167 0.000 3.049 406 N HA 0.745 5.486 4.740 0.001 0.000 0.244 406 N C -0.197 175.216 175.510 -0.163 0.000 1.203 406 N CA 0.167 53.132 53.050 -0.141 0.000 0.945 406 N CB 1.603 40.014 38.487 -0.126 0.000 1.616 406 N HN 1.316 nan 8.380 nan 0.000 0.505 407 V N 0.000 119.853 119.914 -0.102 0.000 2.409 407 V HA 0.000 4.120 4.120 0.001 0.000 0.244 407 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 407 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 407 V HN 0.000 nan 8.190 nan 0.000 0.556