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 1adv_1_A DATA FIRST_RESID 180 DATA SEQUENCE AWEKGMEAAR ALMDKYHVDN DLKANFKLLP DQVEALAAVC KTWLNEEHRG DATA SEQUENCE LQLTFTSNKT FVTMMGRFLQ AYLQSFAEVT YKHHEPTGCA LWLHRCAEIE DATA SEQUENCE GELKCLHGSI MINKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDARCC VHDAACPANQ FSGKSCGMFF SEGAKAQVAF KQIKAFMQAL DATA SEQUENCE YPNAQTGHGH LLMPLRCECN SXXXXXPFLG RQLPKLTPFA LSNAEDLXXX DATA SEQUENCE XXXDKSVLAS VHHPALIVFQ CCNPXXXXXX XXXXXPNCDF KISAPDLLNA DATA SEQUENCE LVMVRSLWSE NFTELPRMVV PEFKWSTKHQ YRNVSLPVAH SDARQNPFDF 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 180 A HA 0.000 nan 4.320 nan 0.000 0.244 180 A C 0.000 177.643 177.584 0.099 0.000 1.274 180 A CA 0.000 52.063 52.037 0.044 0.000 0.836 180 A CB 0.000 19.041 19.000 0.068 0.000 0.831 181 W N 0.757 122.048 121.300 -0.015 0.000 2.321 181 W HA -0.178 4.482 4.660 -0.001 0.000 0.306 181 W C 1.540 178.088 176.519 0.047 0.000 1.217 181 W CA 2.666 60.023 57.345 0.020 0.000 1.257 181 W CB 0.170 29.649 29.460 0.033 0.000 1.145 181 W HN 0.823 nan 8.180 nan 0.000 0.509 182 E N 0.394 120.600 120.200 0.011 0.000 2.077 182 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 182 E C 2.053 178.534 176.600 -0.199 0.000 0.989 182 E CA 1.585 57.826 56.400 -0.265 0.000 0.800 182 E CB -0.592 29.127 29.700 0.032 0.000 0.746 182 E HN 0.408 nan 8.360 nan 0.000 0.452 183 K N 0.957 121.302 120.400 -0.092 0.000 2.032 183 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 183 K C 2.236 178.811 176.600 -0.041 0.000 1.048 183 K CA 1.666 57.900 56.287 -0.088 0.000 0.927 183 K CB -0.324 32.089 32.500 -0.145 0.000 0.712 183 K HN 0.138 nan 8.250 nan 0.000 0.441 184 G N 0.661 109.443 108.800 -0.031 0.000 2.421 184 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 184 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 184 G C 1.395 176.322 174.900 0.045 0.000 1.143 184 G CA 0.360 45.520 45.100 0.101 0.000 0.784 184 G HN 0.161 nan 8.290 nan 0.000 0.541 185 M N 0.646 120.139 119.600 -0.179 0.000 2.117 185 M HA -0.014 4.466 4.480 -0.001 0.000 0.262 185 M C 2.199 178.466 176.300 -0.056 0.000 1.065 185 M CA 1.103 56.274 55.300 -0.214 0.000 1.114 185 M CB -1.004 31.223 32.600 -0.622 0.000 1.361 185 M HN 0.492 nan 8.290 nan 0.000 0.408 186 E N -0.020 120.158 120.200 -0.038 0.000 2.051 186 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 186 E C 1.945 178.604 176.600 0.099 0.000 0.991 186 E CA 1.463 57.880 56.400 0.029 0.000 0.799 186 E CB 0.025 29.753 29.700 0.045 0.000 0.748 186 E HN 0.422 nan 8.360 nan 0.000 0.449 187 A N 0.971 123.892 122.820 0.169 0.000 1.972 187 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 187 A C 2.324 179.998 177.584 0.150 0.000 1.169 187 A CA 1.716 53.880 52.037 0.211 0.000 0.635 187 A CB -0.626 18.489 19.000 0.192 0.000 0.810 187 A HN 0.431 nan 8.150 nan 0.000 0.446 188 A N -0.221 122.674 122.820 0.126 0.000 1.897 188 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 188 A C 2.212 179.789 177.584 -0.012 0.000 1.181 188 A CA 1.359 53.434 52.037 0.063 0.000 0.620 188 A CB -0.411 18.706 19.000 0.195 0.000 0.821 188 A HN 0.525 nan 8.150 nan 0.000 0.443 189 R N -0.278 120.238 120.500 0.027 0.000 2.082 189 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 189 R C 2.539 178.834 176.300 -0.007 0.000 1.136 189 R CA 1.456 57.562 56.100 0.010 0.000 0.935 189 R CB -0.621 29.691 30.300 0.019 0.000 0.842 189 R HN 0.505 nan 8.270 nan 0.000 0.430 190 A N 1.412 124.235 122.820 0.004 0.000 1.859 190 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 190 A C 2.236 179.788 177.584 -0.053 0.000 1.209 190 A CA 1.804 53.821 52.037 -0.035 0.000 0.639 190 A CB -1.009 17.966 19.000 -0.042 0.000 0.835 190 A HN 0.247 nan 8.150 nan 0.000 0.450 191 L N -1.189 120.025 121.223 -0.015 0.000 2.051 191 L HA -0.296 4.044 4.340 -0.001 0.000 0.214 191 L C 2.913 179.819 176.870 0.060 0.000 1.076 191 L CA 1.961 56.826 54.840 0.042 0.000 0.758 191 L CB -0.592 41.503 42.059 0.060 0.000 0.890 191 L HN 0.467 nan 8.230 nan 0.000 0.433 192 M N -0.871 118.722 119.600 -0.013 0.000 2.175 192 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 192 M C 1.721 178.021 176.300 0.000 0.000 1.063 192 M CA 1.401 56.688 55.300 -0.021 0.000 1.119 192 M CB -0.538 32.017 32.600 -0.074 0.000 1.377 192 M HN 0.204 nan 8.290 nan 0.000 0.415 193 D N 0.671 121.059 120.400 -0.020 0.000 2.077 193 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 193 D C 1.996 178.268 176.300 -0.048 0.000 0.986 193 D CA 1.021 55.009 54.000 -0.019 0.000 0.829 193 D CB -0.343 40.437 40.800 -0.033 0.000 0.983 193 D HN 0.095 nan 8.370 nan 0.000 0.453 194 K N 0.124 120.432 120.400 -0.153 0.000 2.032 194 K HA -0.179 4.141 4.320 -0.001 0.000 0.218 194 K C 1.560 177.921 176.600 -0.399 0.000 1.054 194 K CA 1.191 57.268 56.287 -0.350 0.000 0.941 194 K CB -0.581 31.552 32.500 -0.612 0.000 0.720 194 K HN 0.333 nan 8.250 nan 0.000 0.449 195 Y N 1.508 121.790 120.300 -0.031 0.000 2.537 195 Y HA 0.038 4.588 4.550 -0.001 0.000 0.303 195 Y C -0.214 175.404 175.900 -0.470 0.000 1.176 195 Y CA -0.372 57.619 58.100 -0.181 0.000 1.273 195 Y CB -1.269 37.126 38.460 -0.109 0.000 1.110 195 Y HN 0.247 nan 8.280 nan 0.000 0.518 196 H N -1.399 117.710 119.070 0.065 0.000 2.262 196 H HA -0.146 4.410 4.556 -0.001 0.000 0.303 196 H C -0.758 174.607 175.328 0.063 0.000 0.860 196 H CA 0.051 56.126 56.048 0.046 0.000 1.000 196 H CB -1.657 28.124 29.762 0.031 0.000 1.584 196 H HN 0.119 nan 8.280 nan 0.000 0.304 197 V N 2.865 122.821 119.914 0.070 0.000 2.607 197 V HA 0.008 4.128 4.120 -0.001 0.000 0.289 197 V C 1.188 177.325 176.094 0.071 0.000 1.053 197 V CA 0.036 62.363 62.300 0.046 0.000 0.996 197 V CB 1.455 33.282 31.823 0.007 0.000 0.995 197 V HN 0.812 nan 8.190 nan 0.000 0.476 198 D N 3.699 124.141 120.400 0.069 0.000 2.648 198 D HA -0.100 4.539 4.640 -0.001 0.000 0.229 198 D C 1.268 177.605 176.300 0.061 0.000 1.119 198 D CA 0.363 54.403 54.000 0.068 0.000 0.850 198 D CB 0.578 41.414 40.800 0.061 0.000 1.169 198 D HN 0.506 nan 8.370 nan 0.000 0.489 199 N N 2.942 121.676 118.700 0.057 0.000 2.242 199 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 199 N C 0.581 176.124 175.510 0.056 0.000 1.005 199 N CA 1.438 54.519 53.050 0.052 0.000 0.877 199 N CB -0.144 38.369 38.487 0.043 0.000 0.983 199 N HN 0.578 nan 8.380 nan 0.000 0.439 200 D N 0.078 120.513 120.400 0.057 0.000 2.107 200 D HA 0.044 4.683 4.640 -0.001 0.000 0.204 200 D C 2.102 178.451 176.300 0.081 0.000 0.978 200 D CA 0.370 54.407 54.000 0.063 0.000 0.852 200 D CB -0.427 40.406 40.800 0.055 0.000 1.008 200 D HN 0.078 nan 8.370 nan 0.000 0.458 201 L N 0.948 122.221 121.223 0.082 0.000 2.034 201 L HA -0.284 4.055 4.340 -0.001 0.000 0.217 201 L C 2.314 179.269 176.870 0.141 0.000 1.077 201 L CA 1.668 56.572 54.840 0.107 0.000 0.769 201 L CB -0.671 41.438 42.059 0.083 0.000 0.890 201 L HN 0.186 nan 8.230 nan 0.000 0.435 202 K N -0.091 120.368 120.400 0.098 0.000 2.148 202 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 202 K C 2.048 178.736 176.600 0.148 0.000 1.050 202 K CA 1.285 57.632 56.287 0.101 0.000 0.942 202 K CB -0.398 32.130 32.500 0.047 0.000 0.724 202 K HN 0.235 nan 8.250 nan 0.000 0.446 203 A N 1.746 124.636 122.820 0.117 0.000 2.066 203 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 203 A C 1.370 179.030 177.584 0.125 0.000 1.157 203 A CA 1.226 53.328 52.037 0.109 0.000 0.670 203 A CB -0.488 18.560 19.000 0.079 0.000 0.804 203 A HN 0.503 nan 8.150 nan 0.000 0.453 204 N N -2.216 116.570 118.700 0.144 0.000 2.220 204 N HA 0.179 4.918 4.740 -0.001 0.000 0.195 204 N C -0.271 175.338 175.510 0.165 0.000 1.123 204 N CA -0.416 52.712 53.050 0.130 0.000 0.874 204 N CB 0.350 38.895 38.487 0.097 0.000 0.995 204 N HN 0.418 nan 8.380 nan 0.000 0.498 205 F N 2.695 122.690 119.950 0.074 0.000 2.533 205 F HA 0.080 4.606 4.527 -0.001 0.000 0.378 205 F C 0.679 176.552 175.800 0.122 0.000 1.070 205 F CA 0.235 58.287 58.000 0.086 0.000 1.172 205 F CB 0.472 39.517 39.000 0.074 0.000 1.085 205 F HN -0.177 nan 8.300 nan 0.000 0.552 206 K N 6.751 126.967 120.400 -0.307 0.000 2.438 206 K HA 0.264 4.584 4.320 -0.001 0.000 0.205 206 K C 0.026 176.565 176.600 -0.101 0.000 1.033 206 K CA -0.245 56.012 56.287 -0.050 0.000 1.089 206 K CB 0.378 32.923 32.500 0.076 0.000 0.857 206 K HN 0.765 nan 8.250 nan 0.000 0.522 207 L N 1.876 122.603 121.223 -0.826 0.000 3.598 207 L HA -0.184 4.155 4.340 -0.001 0.000 0.422 207 L C -1.170 175.667 176.870 -0.055 0.000 1.262 207 L CA -0.058 54.505 54.840 -0.462 0.000 0.889 207 L CB -0.582 41.504 42.059 0.045 0.000 1.857 207 L HN 0.163 nan 8.230 nan 0.000 0.858 208 L N -0.252 120.834 121.223 -0.229 0.000 2.360 208 L HA 0.374 4.713 4.340 -0.001 0.000 0.271 208 L C -0.781 175.938 176.870 -0.253 0.000 1.057 208 L CA -1.703 52.957 54.840 -0.301 0.000 0.803 208 L CB 0.112 41.988 42.059 -0.306 0.000 1.207 208 L HN -0.199 nan 8.230 nan 0.000 0.445 209 P HA -0.199 nan 4.420 nan 0.000 0.218 209 P C 0.729 177.886 177.300 -0.238 0.000 1.154 209 P CA 1.517 64.244 63.100 -0.622 0.000 0.872 209 P CB 0.189 31.264 31.700 -1.042 0.000 0.790 210 D N -1.522 118.774 120.400 -0.174 0.000 2.349 210 D HA -0.096 4.544 4.640 -0.001 0.000 0.224 210 D C 0.456 176.758 176.300 0.005 0.000 1.029 210 D CA 0.360 54.326 54.000 -0.056 0.000 0.879 210 D CB -0.626 40.137 40.800 -0.062 0.000 0.906 210 D HN 0.287 nan 8.370 nan 0.000 0.528 211 Q N 1.118 120.923 119.800 0.009 0.000 2.844 211 Q HA 0.216 4.555 4.340 -0.001 0.000 0.235 211 Q C 0.407 176.551 176.000 0.240 0.000 1.336 211 Q CA -0.256 55.610 55.803 0.104 0.000 1.026 211 Q CB 0.901 29.648 28.738 0.013 0.000 1.513 211 Q HN 0.221 nan 8.270 nan 0.000 0.577 212 V N -1.850 118.169 119.914 0.175 0.000 3.070 212 V HA 0.195 4.315 4.120 -0.001 0.000 0.345 212 V C 0.620 176.786 176.094 0.121 0.000 1.403 212 V CA -0.210 62.192 62.300 0.169 0.000 1.155 212 V CB 0.389 32.288 31.823 0.125 0.000 1.140 212 V HN 0.241 nan 8.190 nan 0.000 0.505 213 E N 2.297 122.573 120.200 0.125 0.000 2.075 213 E HA 0.272 4.621 4.350 -0.001 0.000 0.190 213 E C 2.298 178.937 176.600 0.065 0.000 0.969 213 E CA 1.582 58.033 56.400 0.086 0.000 0.815 213 E CB -0.402 29.348 29.700 0.083 0.000 0.776 213 E HN 0.587 nan 8.360 nan 0.000 0.457 214 A N 0.927 123.790 122.820 0.071 0.000 1.933 214 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 214 A C 2.172 179.715 177.584 -0.069 0.000 1.175 214 A CA 1.044 53.073 52.037 -0.014 0.000 0.628 214 A CB -0.690 18.262 19.000 -0.080 0.000 0.814 214 A HN 0.171 nan 8.150 nan 0.000 0.444 215 L N -0.859 120.332 121.223 -0.054 0.000 2.017 215 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 215 L C 3.063 179.928 176.870 -0.008 0.000 1.073 215 L CA 1.174 55.989 54.840 -0.043 0.000 0.745 215 L CB -0.633 41.450 42.059 0.040 0.000 0.894 215 L HN 0.435 nan 8.230 nan 0.000 0.432 216 A N -0.183 122.649 122.820 0.021 0.000 2.070 216 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 216 A C 2.437 180.033 177.584 0.020 0.000 1.159 216 A CA 1.572 53.622 52.037 0.022 0.000 0.656 216 A CB -0.466 18.555 19.000 0.034 0.000 0.800 216 A HN 0.438 nan 8.150 nan 0.000 0.453 217 A N -0.113 122.713 122.820 0.011 0.000 1.874 217 A HA 0.086 4.406 4.320 -0.001 0.000 0.214 217 A C 2.314 179.893 177.584 -0.008 0.000 1.189 217 A CA 1.624 53.667 52.037 0.010 0.000 0.615 217 A CB -1.178 17.829 19.000 0.012 0.000 0.830 217 A HN 1.151 nan 8.150 nan 0.000 0.443 218 V N -1.590 118.307 119.914 -0.029 0.000 2.392 218 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 218 V C 2.207 178.230 176.094 -0.119 0.000 1.059 218 V CA 2.260 64.533 62.300 -0.045 0.000 1.051 218 V CB -1.754 30.051 31.823 -0.031 0.000 0.658 218 V HN 0.556 nan 8.190 nan 0.000 0.455 219 C N -0.012 119.244 119.300 -0.073 0.000 2.440 219 C HA -0.038 4.422 4.460 -0.001 0.000 0.278 219 C C 2.703 177.752 174.990 0.100 0.000 1.295 219 C CA 1.425 60.431 59.018 -0.021 0.000 1.738 219 C CB -1.135 26.601 27.740 -0.006 0.000 1.987 219 C HN 0.723 nan 8.230 nan 0.000 0.492 220 K N 1.144 121.586 120.400 0.069 0.000 2.032 220 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 220 K C 2.167 178.817 176.600 0.083 0.000 1.048 220 K CA 2.320 58.660 56.287 0.089 0.000 0.927 220 K CB -0.364 32.173 32.500 0.063 0.000 0.712 220 K HN 0.678 nan 8.250 nan 0.000 0.441 221 T N -1.885 112.696 114.554 0.045 0.000 2.668 221 T HA -0.208 4.142 4.350 -0.001 0.000 0.262 221 T C 1.738 176.488 174.700 0.085 0.000 1.045 221 T CA 1.136 63.262 62.100 0.044 0.000 1.152 221 T CB -1.009 67.831 68.868 -0.047 0.000 0.864 221 T HN 0.588 nan 8.240 nan 0.000 0.419 222 W N 1.509 122.667 121.300 -0.237 0.000 2.296 222 W HA -0.103 4.556 4.660 -0.001 0.000 0.296 222 W C 1.900 178.392 176.519 -0.046 0.000 1.220 222 W CA 1.141 58.305 57.345 -0.301 0.000 1.223 222 W CB -0.380 28.655 29.460 -0.707 0.000 1.139 222 W HN 0.247 nan 8.180 nan 0.000 0.534 223 L N -0.092 121.243 121.223 0.187 0.000 2.049 223 L HA -0.174 4.165 4.340 -0.001 0.000 0.203 223 L C 2.214 179.075 176.870 -0.015 0.000 1.074 223 L CA 1.720 56.618 54.840 0.097 0.000 0.749 223 L CB -1.034 41.151 42.059 0.210 0.000 0.907 223 L HN -0.001 nan 8.230 nan 0.000 0.439 224 N N -0.781 117.931 118.700 0.020 0.000 2.453 224 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 224 N C 1.349 176.843 175.510 -0.027 0.000 1.041 224 N CA 0.678 53.730 53.050 0.003 0.000 0.900 224 N CB 0.310 38.818 38.487 0.034 0.000 0.961 224 N HN 0.443 nan 8.380 nan 0.000 0.443 225 E N 0.639 120.807 120.200 -0.053 0.000 2.052 225 E HA 0.008 4.358 4.350 -0.001 0.000 0.192 225 E C 0.883 177.358 176.600 -0.208 0.000 0.958 225 E CA 0.458 56.817 56.400 -0.069 0.000 0.835 225 E CB 0.114 29.830 29.700 0.026 0.000 0.811 225 E HN 0.241 nan 8.360 nan 0.000 0.462 226 E N -0.074 119.880 120.200 -0.410 0.000 2.489 226 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 226 E C -0.316 175.717 176.600 -0.945 0.000 1.057 226 E CA 0.289 56.286 56.400 -0.672 0.000 0.866 226 E CB 0.256 29.409 29.700 -0.912 0.000 0.916 226 E HN 0.258 nan 8.360 nan 0.000 0.500 227 H N -0.928 117.909 119.070 -0.388 0.000 3.083 227 H HA 0.203 4.758 4.556 -0.001 0.000 0.217 227 H C 0.558 175.784 175.328 -0.170 0.000 1.397 227 H CA -0.352 55.529 56.048 -0.279 0.000 1.248 227 H CB 0.325 29.896 29.762 -0.318 0.000 2.199 227 H HN -0.168 nan 8.280 nan 0.000 0.521 228 R N 0.379 120.829 120.500 -0.084 0.000 2.328 228 R HA 0.035 4.375 4.340 -0.001 0.000 0.207 228 R C 1.398 177.670 176.300 -0.047 0.000 1.056 228 R CA 0.820 56.886 56.100 -0.056 0.000 1.016 228 R CB -0.127 30.136 30.300 -0.062 0.000 0.872 228 R HN 0.516 nan 8.270 nan 0.000 0.471 229 G N 0.011 108.787 108.800 -0.041 0.000 3.434 229 G HA2 0.056 4.015 3.960 -0.001 0.000 0.258 229 G HA3 0.056 4.015 3.960 -0.001 0.000 0.258 229 G C 0.017 174.891 174.900 -0.044 0.000 1.128 229 G CA -0.430 44.646 45.100 -0.040 0.000 0.792 229 G HN 0.126 nan 8.290 nan 0.000 0.539 230 L N 1.275 122.463 121.223 -0.059 0.000 2.515 230 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 230 L C 0.032 176.810 176.870 -0.152 0.000 1.131 230 L CA -0.476 54.294 54.840 -0.117 0.000 0.905 230 L CB 0.811 42.758 42.059 -0.186 0.000 1.246 230 L HN 0.072 nan 8.230 nan 0.000 0.463 231 Q N 4.423 124.148 119.800 -0.126 0.000 2.296 231 Q HA 0.511 4.851 4.340 -0.001 0.000 0.257 231 Q C -1.232 174.672 176.000 -0.160 0.000 0.942 231 Q CA -0.069 55.658 55.803 -0.127 0.000 0.939 231 Q CB 0.991 29.672 28.738 -0.095 0.000 1.198 231 Q HN 0.748 nan 8.270 nan 0.000 0.429 232 L N 2.243 123.357 121.223 -0.181 0.000 2.431 232 L HA 0.667 5.007 4.340 -0.001 0.000 0.260 232 L C -0.094 176.671 176.870 -0.176 0.000 1.098 232 L CA -0.832 53.896 54.840 -0.185 0.000 0.800 232 L CB 1.695 43.640 42.059 -0.190 0.000 1.210 232 L HN 0.566 nan 8.230 nan 0.000 0.465 233 T N 0.688 115.129 114.554 -0.188 0.000 2.965 233 T HA 0.412 4.761 4.350 -0.001 0.000 0.306 233 T C -0.641 173.915 174.700 -0.241 0.000 0.991 233 T CA -0.318 61.563 62.100 -0.365 0.000 1.001 233 T CB 0.415 69.029 68.868 -0.424 0.000 0.984 233 T HN 0.438 nan 8.240 nan 0.000 0.446 234 F N 0.608 120.584 119.950 0.042 0.000 3.074 234 F HA -0.190 4.337 4.527 -0.001 0.000 0.287 234 F C 0.592 176.413 175.800 0.036 0.000 0.932 234 F CA 0.177 58.230 58.000 0.088 0.000 0.995 234 F CB -2.753 36.326 39.000 0.132 0.000 0.966 234 F HN 0.533 nan 8.300 nan 0.000 0.721 235 T N -0.621 114.020 114.554 0.145 0.000 2.916 235 T HA 0.651 5.001 4.350 -0.001 0.000 0.305 235 T C -0.223 174.513 174.700 0.060 0.000 1.119 235 T CA -0.315 61.838 62.100 0.089 0.000 1.008 235 T CB 2.439 71.352 68.868 0.074 0.000 1.129 235 T HN 0.297 nan 8.240 nan 0.000 0.480 236 S N 1.536 117.262 115.700 0.043 0.000 2.509 236 S HA 0.356 4.825 4.470 -0.001 0.000 0.297 236 S C 1.184 175.809 174.600 0.041 0.000 1.118 236 S CA -0.831 57.388 58.200 0.033 0.000 1.074 236 S CB 1.242 64.457 63.200 0.025 0.000 1.038 236 S HN 0.777 nan 8.310 nan 0.000 0.498 237 N N 2.285 121.007 118.700 0.037 0.000 2.094 237 N HA -0.253 4.486 4.740 -0.001 0.000 0.191 237 N C 1.556 177.120 175.510 0.091 0.000 1.023 237 N CA 1.694 54.782 53.050 0.064 0.000 0.857 237 N CB -0.282 38.228 38.487 0.038 0.000 1.013 237 N HN 0.819 nan 8.380 nan 0.000 0.426 238 K N -0.031 120.398 120.400 0.048 0.000 2.063 238 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 238 K C 1.810 178.410 176.600 0.001 0.000 1.048 238 K CA 1.794 58.100 56.287 0.032 0.000 0.928 238 K CB -0.126 32.385 32.500 0.019 0.000 0.713 238 K HN 0.161 nan 8.250 nan 0.000 0.442 239 T N 0.655 115.177 114.554 -0.054 0.000 2.746 239 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 239 T C 1.414 176.069 174.700 -0.076 0.000 1.039 239 T CA 1.371 63.354 62.100 -0.194 0.000 1.142 239 T CB -0.351 68.298 68.868 -0.365 0.000 0.866 239 T HN 0.237 nan 8.240 nan 0.000 0.444 240 F N 1.666 121.568 119.950 -0.080 0.000 2.084 240 F HA -0.103 4.424 4.527 -0.001 0.000 0.296 240 F C 2.321 178.132 175.800 0.018 0.000 1.111 240 F CA 0.904 58.896 58.000 -0.013 0.000 1.224 240 F CB -0.475 38.530 39.000 0.008 0.000 0.991 240 F HN -0.105 nan 8.300 nan 0.000 0.471 241 V N -0.659 119.361 119.914 0.177 0.000 2.490 241 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 241 V C 2.261 178.359 176.094 0.007 0.000 1.061 241 V CA 2.231 64.591 62.300 0.100 0.000 1.064 241 V CB -1.148 30.747 31.823 0.120 0.000 0.670 241 V HN 0.402 nan 8.190 nan 0.000 0.461 242 T N -0.012 114.535 114.554 -0.012 0.000 2.643 242 T HA -0.183 4.167 4.350 -0.001 0.000 0.264 242 T C 2.008 176.665 174.700 -0.072 0.000 1.045 242 T CA 1.674 63.758 62.100 -0.028 0.000 1.155 242 T CB -0.295 68.554 68.868 -0.032 0.000 0.863 242 T HN 0.198 nan 8.240 nan 0.000 0.420 243 M N 0.546 120.070 119.600 -0.126 0.000 2.108 243 M HA 0.021 4.501 4.480 -0.001 0.000 0.261 243 M C 2.333 178.555 176.300 -0.131 0.000 1.066 243 M CA 1.470 56.662 55.300 -0.179 0.000 1.107 243 M CB -1.264 31.250 32.600 -0.142 0.000 1.356 243 M HN 0.292 nan 8.290 nan 0.000 0.406 244 M N -0.491 119.039 119.600 -0.117 0.000 2.149 244 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 244 M C 2.166 178.481 176.300 0.025 0.000 1.064 244 M CA 1.681 56.968 55.300 -0.022 0.000 1.102 244 M CB -0.816 31.723 32.600 -0.101 0.000 1.369 244 M HN 0.433 nan 8.290 nan 0.000 0.408 245 G N 0.282 109.073 108.800 -0.014 0.000 2.421 245 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 245 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 245 G C 1.571 176.480 174.900 0.015 0.000 1.171 245 G CA 0.580 45.688 45.100 0.014 0.000 0.775 245 G HN 0.369 nan 8.290 nan 0.000 0.543 246 R N -0.226 120.223 120.500 -0.085 0.000 2.082 246 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 246 R C 2.377 178.600 176.300 -0.128 0.000 1.136 246 R CA 1.441 57.441 56.100 -0.167 0.000 0.935 246 R CB -0.979 29.095 30.300 -0.376 0.000 0.842 246 R HN 0.394 nan 8.270 nan 0.000 0.430 247 F N 1.239 121.194 119.950 0.007 0.000 2.250 247 F HA -0.116 4.410 4.527 -0.001 0.000 0.301 247 F C 2.373 178.249 175.800 0.128 0.000 1.077 247 F CA 0.733 58.749 58.000 0.026 0.000 1.348 247 F CB -0.596 38.432 39.000 0.046 0.000 1.040 247 F HN -0.004 nan 8.300 nan 0.000 0.509 248 L N -0.404 120.986 121.223 0.278 0.000 2.023 248 L HA -0.225 4.115 4.340 -0.001 0.000 0.205 248 L C 2.664 179.675 176.870 0.236 0.000 1.073 248 L CA 1.352 56.347 54.840 0.259 0.000 0.745 248 L CB -0.498 41.651 42.059 0.149 0.000 0.900 248 L HN 0.173 nan 8.230 nan 0.000 0.435 249 Q N -0.339 119.570 119.800 0.181 0.000 2.112 249 Q HA -0.280 4.059 4.340 -0.001 0.000 0.206 249 Q C 2.058 178.144 176.000 0.143 0.000 0.987 249 Q CA 1.932 57.854 55.803 0.197 0.000 0.858 249 Q CB -0.098 28.757 28.738 0.195 0.000 0.905 249 Q HN 0.623 nan 8.270 nan 0.000 0.420 250 A N 0.220 123.079 122.820 0.065 0.000 1.841 250 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 250 A C 1.788 179.297 177.584 -0.125 0.000 1.199 250 A CA 1.704 53.702 52.037 -0.064 0.000 0.621 250 A CB -1.378 17.536 19.000 -0.143 0.000 0.835 250 A HN 0.554 nan 8.150 nan 0.000 0.445 251 Y N -0.899 119.353 120.300 -0.081 0.000 2.081 251 Y HA -0.226 4.324 4.550 -0.001 0.000 0.280 251 Y C 2.318 178.071 175.900 -0.244 0.000 1.163 251 Y CA 1.773 59.690 58.100 -0.306 0.000 1.135 251 Y CB -0.780 37.368 38.460 -0.521 0.000 0.970 251 Y HN 0.296 nan 8.280 nan 0.000 0.498 252 L N 0.210 121.528 121.223 0.158 0.000 2.127 252 L HA -0.264 4.076 4.340 -0.001 0.000 0.211 252 L C 2.065 179.076 176.870 0.235 0.000 1.089 252 L CA 1.837 56.855 54.840 0.296 0.000 0.757 252 L CB -0.696 41.565 42.059 0.337 0.000 0.899 252 L HN 0.320 nan 8.230 nan 0.000 0.434 253 Q N -1.912 117.971 119.800 0.138 0.000 2.163 253 Q HA -0.070 4.270 4.340 -0.001 0.000 0.198 253 Q C 2.128 178.142 176.000 0.024 0.000 0.954 253 Q CA 1.374 57.222 55.803 0.076 0.000 0.851 253 Q CB 0.030 28.798 28.738 0.051 0.000 0.928 253 Q HN 0.502 nan 8.270 nan 0.000 0.459 254 S N 0.716 116.408 115.700 -0.012 0.000 2.423 254 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 254 S C 1.427 176.049 174.600 0.037 0.000 1.014 254 S CA 0.718 58.892 58.200 -0.043 0.000 0.965 254 S CB -0.208 62.908 63.200 -0.139 0.000 0.785 254 S HN 0.308 nan 8.310 nan 0.000 0.495 255 F N 2.198 122.086 119.950 -0.104 0.000 2.367 255 F HA 0.234 4.760 4.527 -0.001 0.000 0.298 255 F C 2.111 177.909 175.800 -0.004 0.000 1.094 255 F CA 0.464 58.432 58.000 -0.053 0.000 1.409 255 F CB -0.414 38.591 39.000 0.008 0.000 1.064 255 F HN 0.186 nan 8.300 nan 0.000 0.528 256 A N -0.480 122.348 122.820 0.014 0.000 2.267 256 A HA 0.173 4.492 4.320 -0.001 0.000 0.213 256 A C 0.651 178.193 177.584 -0.070 0.000 1.192 256 A CA 0.357 52.351 52.037 -0.072 0.000 0.851 256 A CB -0.516 18.494 19.000 0.017 0.000 0.881 256 A HN 0.420 nan 8.150 nan 0.000 0.494 257 E N -0.710 119.453 120.200 -0.061 0.000 2.257 257 E HA -0.123 4.226 4.350 -0.001 0.000 0.217 257 E C -1.037 175.517 176.600 -0.076 0.000 1.248 257 E CA 0.456 56.817 56.400 -0.065 0.000 0.691 257 E CB -1.775 27.886 29.700 -0.065 0.000 1.185 257 E HN 0.275 nan 8.360 nan 0.000 0.377 258 V N 1.024 120.876 119.914 -0.103 0.000 2.588 258 V HA 0.468 4.587 4.120 -0.001 0.000 0.304 258 V C 0.233 176.175 176.094 -0.253 0.000 1.042 258 V CA -0.409 61.769 62.300 -0.203 0.000 0.877 258 V CB 2.313 33.980 31.823 -0.259 0.000 0.996 258 V HN 0.217 nan 8.190 nan 0.000 0.425 259 T N 4.653 119.047 114.554 -0.266 0.000 2.890 259 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 259 T C -1.226 173.398 174.700 -0.126 0.000 0.993 259 T CA -0.303 61.700 62.100 -0.163 0.000 0.979 259 T CB 0.582 69.406 68.868 -0.074 0.000 0.967 259 T HN 0.372 nan 8.240 nan 0.000 0.441 260 Y N 4.160 124.508 120.300 0.079 0.000 2.341 260 Y HA 0.358 4.907 4.550 -0.001 0.000 0.340 260 Y C 0.871 176.809 175.900 0.064 0.000 0.997 260 Y CA -1.969 56.164 58.100 0.056 0.000 1.149 260 Y CB 0.870 39.359 38.460 0.048 0.000 1.171 260 Y HN 0.403 nan 8.280 nan 0.000 0.494 261 K N 3.333 123.823 120.400 0.151 0.000 2.489 261 K HA -0.072 4.248 4.320 -0.001 0.000 0.278 261 K C -0.274 176.369 176.600 0.071 0.000 1.000 261 K CA 0.097 56.383 56.287 -0.002 0.000 1.012 261 K CB -0.366 32.036 32.500 -0.162 0.000 0.903 261 K HN 1.020 nan 8.250 nan 0.000 0.485 262 H N -0.591 118.530 119.070 0.086 0.000 2.886 262 H HA -0.230 4.325 4.556 -0.001 0.000 0.294 262 H C -0.966 174.449 175.328 0.144 0.000 1.246 262 H CA 1.124 57.216 56.048 0.074 0.000 1.142 262 H CB -1.572 28.215 29.762 0.043 0.000 1.358 262 H HN 0.924 nan 8.280 nan 0.000 0.406 263 H N -0.159 118.992 119.070 0.135 0.000 3.128 263 H HA 0.412 4.968 4.556 -0.001 0.000 0.336 263 H C -1.469 173.903 175.328 0.072 0.000 1.026 263 H CA -0.801 55.306 56.048 0.098 0.000 1.376 263 H CB 1.479 31.315 29.762 0.123 0.000 1.882 263 H HN 0.238 nan 8.280 nan 0.000 0.479 264 E N 6.406 126.342 120.200 -0.439 0.000 2.145 264 E HA 0.368 4.718 4.350 -0.001 0.000 0.262 264 E C -2.185 174.072 176.600 -0.571 0.000 0.883 264 E CA -2.606 53.568 56.400 -0.376 0.000 0.748 264 E CB 1.615 31.213 29.700 -0.170 0.000 1.140 264 E HN 0.465 nan 8.360 nan 0.000 0.417 265 P HA -0.253 nan 4.420 nan 0.000 0.216 265 P C 1.068 178.236 177.300 -0.221 0.000 1.167 265 P CA 2.709 65.637 63.100 -0.286 0.000 0.914 265 P CB 0.003 31.640 31.700 -0.104 0.000 0.793 266 T N -4.378 110.046 114.554 -0.216 0.000 2.803 266 T HA -0.053 4.297 4.350 -0.001 0.000 0.269 266 T C 1.682 176.193 174.700 -0.314 0.000 1.052 266 T CA 1.266 63.183 62.100 -0.304 0.000 1.136 266 T CB -1.652 67.129 68.868 -0.146 0.000 0.864 266 T HN 0.344 nan 8.240 nan 0.000 0.467 267 G N 0.346 109.017 108.800 -0.214 0.000 2.179 267 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.257 267 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.257 267 G C 0.139 174.934 174.900 -0.176 0.000 1.010 267 G CA -0.009 44.985 45.100 -0.176 0.000 0.736 267 G HN 0.852 nan 8.290 nan 0.000 0.513 268 C N -0.872 118.342 119.300 -0.144 0.000 3.080 268 C HA 1.020 5.479 4.460 -0.001 0.000 0.307 268 C C 0.412 175.386 174.990 -0.027 0.000 1.311 268 C CA 0.070 59.033 59.018 -0.093 0.000 1.533 268 C CB 1.768 29.499 27.740 -0.014 0.000 1.970 268 C HN 1.531 nan 8.230 nan 0.000 0.467 269 A N 0.819 123.638 122.820 -0.001 0.000 2.556 269 A HA 0.854 5.173 4.320 -0.001 0.000 0.294 269 A C -1.758 175.923 177.584 0.162 0.000 1.091 269 A CA -0.424 51.669 52.037 0.095 0.000 0.704 269 A CB 0.823 19.912 19.000 0.148 0.000 1.300 269 A HN 0.806 nan 8.150 nan 0.000 0.406 270 L N 1.488 122.860 121.223 0.248 0.000 2.259 270 L HA 0.283 4.622 4.340 -0.001 0.000 0.288 270 L C -0.993 176.198 176.870 0.535 0.000 1.051 270 L CA -0.144 54.896 54.840 0.333 0.000 0.824 270 L CB 0.791 42.990 42.059 0.232 0.000 1.206 270 L HN 0.772 nan 8.230 nan 0.000 0.429 271 W N 6.484 127.964 121.300 0.300 0.000 2.367 271 W HA 0.302 4.962 4.660 -0.001 0.000 0.329 271 W C -0.484 176.199 176.519 0.273 0.000 1.066 271 W CA -1.325 56.218 57.345 0.330 0.000 1.435 271 W CB 0.776 30.360 29.460 0.207 0.000 1.296 271 W HN 0.301 nan 8.180 nan 0.000 0.401 272 L N 9.102 130.359 121.223 0.055 0.000 2.505 272 L HA 0.099 4.438 4.340 -0.001 0.000 0.279 272 L C 1.104 177.598 176.870 -0.627 0.000 1.211 272 L CA -0.040 54.511 54.840 -0.481 0.000 1.059 272 L CB -0.652 41.051 42.059 -0.595 0.000 1.340 272 L HN 0.453 nan 8.230 nan 0.000 0.447 273 H N 4.018 122.536 119.070 -0.921 0.000 2.607 273 H HA 0.285 4.840 4.556 -0.001 0.000 0.367 273 H C -0.542 174.415 175.328 -0.619 0.000 1.181 273 H CA -0.794 54.518 56.048 -1.227 0.000 1.402 273 H CB 0.729 29.576 29.762 -1.525 0.000 1.474 273 H HN 0.578 nan 8.280 nan 0.000 0.596 274 R N 2.014 122.244 120.500 -0.451 0.000 2.727 274 R HA 0.241 4.580 4.340 -0.001 0.000 0.410 274 R C 0.333 176.498 176.300 -0.224 0.000 1.101 274 R CA -0.241 55.670 56.100 -0.316 0.000 1.045 274 R CB -0.025 30.152 30.300 -0.206 0.000 1.380 274 R HN 0.532 nan 8.270 nan 0.000 0.587 275 C N -0.084 119.064 119.300 -0.252 0.000 2.485 275 C HA 0.151 4.610 4.460 -0.001 0.000 0.277 275 C C 1.787 176.680 174.990 -0.163 0.000 1.376 275 C CA 0.248 59.056 59.018 -0.350 0.000 1.759 275 C CB -0.134 26.972 27.740 -1.056 0.000 1.970 275 C HN 0.538 nan 8.230 nan 0.000 0.509 276 A N 0.188 122.988 122.820 -0.034 0.000 3.159 276 A HA 0.359 4.679 4.320 -0.001 0.000 0.301 276 A C 1.091 178.657 177.584 -0.030 0.000 1.271 276 A CA -0.001 52.038 52.037 0.003 0.000 0.998 276 A CB -0.281 18.771 19.000 0.086 0.000 1.101 276 A HN 0.640 nan 8.150 nan 0.000 0.610 277 E N -0.233 119.932 120.200 -0.058 0.000 2.870 277 E HA 0.217 4.566 4.350 -0.001 0.000 0.185 277 E C -0.292 176.284 176.600 -0.041 0.000 1.084 277 E CA -0.124 56.242 56.400 -0.058 0.000 1.246 277 E CB 0.349 29.997 29.700 -0.088 0.000 1.382 277 E HN 0.394 nan 8.360 nan 0.000 0.492 278 I N 3.280 123.823 120.570 -0.045 0.000 2.342 278 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 278 I C 0.025 176.126 176.117 -0.026 0.000 1.010 278 I CA -0.368 60.913 61.300 -0.031 0.000 1.308 278 I CB 0.745 38.727 38.000 -0.030 0.000 1.400 278 I HN 0.242 nan 8.210 nan 0.000 0.488 279 E N 4.247 124.437 120.200 -0.016 0.000 2.558 279 E HA 0.246 4.595 4.350 -0.001 0.000 0.255 279 E C 1.243 177.836 176.600 -0.012 0.000 0.968 279 E CA 1.388 57.782 56.400 -0.010 0.000 0.939 279 E CB 0.131 29.830 29.700 -0.002 0.000 0.921 279 E HN 0.833 nan 8.360 nan 0.000 0.477 280 G N 3.664 112.456 108.800 -0.014 0.000 2.267 280 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.257 280 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.257 280 G C 0.295 175.184 174.900 -0.018 0.000 0.998 280 G CA 0.467 45.558 45.100 -0.014 0.000 0.620 280 G HN 0.598 nan 8.290 nan 0.000 0.529 281 E N 0.333 120.518 120.200 -0.025 0.000 2.216 281 E HA 0.684 5.033 4.350 -0.001 0.000 0.279 281 E C 0.054 176.625 176.600 -0.047 0.000 0.997 281 E CA -0.751 55.634 56.400 -0.026 0.000 0.817 281 E CB 0.573 30.258 29.700 -0.024 0.000 1.096 281 E HN 0.362 nan 8.360 nan 0.000 0.393 282 L N 3.245 124.451 121.223 -0.028 0.000 2.333 282 L HA 0.596 4.935 4.340 -0.001 0.000 0.263 282 L C -0.641 176.237 176.870 0.014 0.000 1.014 282 L CA -1.029 53.786 54.840 -0.042 0.000 0.820 282 L CB 2.170 44.245 42.059 0.027 0.000 1.352 282 L HN 0.462 nan 8.230 nan 0.000 0.421 283 K N 0.726 121.145 120.400 0.033 0.000 2.507 283 K HA 0.405 4.725 4.320 -0.001 0.000 0.251 283 K C -0.639 176.113 176.600 0.253 0.000 0.943 283 K CA -0.690 55.658 56.287 0.102 0.000 0.794 283 K CB 2.066 34.602 32.500 0.060 0.000 1.188 283 K HN 0.766 nan 8.250 nan 0.000 0.428 284 C N 0.765 120.189 119.300 0.207 0.000 2.713 284 C HA 0.181 4.640 4.460 -0.001 0.000 0.330 284 C C 2.010 177.138 174.990 0.232 0.000 1.416 284 C CA -0.693 58.441 59.018 0.192 0.000 2.351 284 C CB -0.584 27.172 27.740 0.028 0.000 2.388 284 C HN 0.969 nan 8.230 nan 0.000 0.729 285 L N -0.094 121.093 121.223 -0.060 0.000 2.349 285 L HA -0.151 4.189 4.340 -0.001 0.000 0.220 285 L C 2.480 179.355 176.870 0.008 0.000 1.130 285 L CA 1.698 56.468 54.840 -0.117 0.000 0.791 285 L CB -0.919 41.019 42.059 -0.201 0.000 0.918 285 L HN 0.812 nan 8.230 nan 0.000 0.444 286 H N -0.702 118.216 119.070 -0.253 0.000 2.547 286 H HA 0.030 4.585 4.556 -0.001 0.000 0.272 286 H C 1.736 177.002 175.328 -0.104 0.000 0.989 286 H CA 0.503 56.273 56.048 -0.464 0.000 1.214 286 H CB 0.215 29.571 29.762 -0.677 0.000 1.389 286 H HN 0.424 nan 8.280 nan 0.000 0.577 287 G N 0.702 109.619 108.800 0.194 0.000 2.159 287 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.256 287 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.256 287 G C 0.427 175.384 174.900 0.095 0.000 0.977 287 G CA 0.453 45.668 45.100 0.191 0.000 0.652 287 G HN 0.597 nan 8.290 nan 0.000 0.531 288 S N -0.128 115.607 115.700 0.059 0.000 2.664 288 S HA 0.814 5.283 4.470 -0.001 0.000 0.304 288 S C 0.887 175.503 174.600 0.027 0.000 1.099 288 S CA -0.492 57.718 58.200 0.015 0.000 1.003 288 S CB 1.931 65.106 63.200 -0.041 0.000 1.092 288 S HN 1.319 nan 8.310 nan 0.000 0.525 289 I N -0.753 119.827 120.570 0.016 0.000 3.246 289 I HA 0.232 4.402 4.170 -0.001 0.000 0.280 289 I C 0.048 176.181 176.117 0.028 0.000 1.239 289 I CA -0.400 60.913 61.300 0.023 0.000 1.336 289 I CB -0.008 38.000 38.000 0.013 0.000 1.383 289 I HN 0.562 nan 8.210 nan 0.000 0.617 290 M N 3.419 123.044 119.600 0.040 0.000 2.205 290 M HA 0.422 4.902 4.480 -0.001 0.000 0.344 290 M C -0.655 175.666 176.300 0.034 0.000 1.085 290 M CA -0.842 54.485 55.300 0.045 0.000 1.001 290 M CB 1.831 34.477 32.600 0.076 0.000 1.626 290 M HN 0.375 nan 8.290 nan 0.000 0.442 291 I N 2.661 123.251 120.570 0.033 0.000 2.529 291 I HA 0.096 4.265 4.170 -0.001 0.000 0.284 291 I C 0.295 176.432 176.117 0.033 0.000 1.082 291 I CA -0.119 61.200 61.300 0.031 0.000 1.406 291 I CB 0.367 38.387 38.000 0.034 0.000 1.405 291 I HN 0.707 nan 8.210 nan 0.000 0.548 292 N N 5.866 124.582 118.700 0.027 0.000 2.529 292 N HA 0.292 5.032 4.740 -0.001 0.000 0.278 292 N C -0.689 174.844 175.510 0.039 0.000 1.146 292 N CA -0.147 52.917 53.050 0.024 0.000 0.980 292 N CB 1.081 39.578 38.487 0.018 0.000 1.124 292 N HN 0.516 nan 8.380 nan 0.000 0.458 336 A N 1.239 124.049 122.820 -0.017 0.000 2.462 336 A HA 0.579 4.898 4.320 -0.001 0.000 0.243 336 A C 0.109 177.588 177.584 -0.175 0.000 1.076 336 A CA 0.169 52.122 52.037 -0.140 0.000 0.773 336 A CB 0.350 19.354 19.000 0.006 0.000 1.010 336 A HN 0.122 nan 8.150 nan 0.000 0.493 337 R N 0.699 121.005 120.500 -0.323 0.000 2.387 337 R HA 0.506 4.845 4.340 -0.001 0.000 0.314 337 R C -1.223 174.936 176.300 -0.236 0.000 0.958 337 R CA -0.300 55.717 56.100 -0.139 0.000 0.846 337 R CB 0.734 31.090 30.300 0.093 0.000 1.147 337 R HN 0.750 nan 8.270 nan 0.000 0.447 338 C N 1.158 120.451 119.300 -0.012 0.000 2.634 338 C HA 0.400 4.859 4.460 -0.001 0.000 0.313 338 C C 0.873 175.908 174.990 0.076 0.000 1.198 338 C CA -1.431 57.661 59.018 0.124 0.000 1.605 338 C CB 1.617 29.477 27.740 0.199 0.000 2.196 338 C HN 0.935 nan 8.230 nan 0.000 0.486 339 C N 2.476 121.829 119.300 0.089 0.000 2.633 339 C HA 0.199 4.659 4.460 -0.001 0.000 0.415 339 C C 2.113 177.129 174.990 0.042 0.000 1.393 339 C CA 0.469 59.517 59.018 0.051 0.000 1.700 339 C CB -0.523 27.256 27.740 0.063 0.000 2.541 339 C HN 0.982 nan 8.230 nan 0.000 0.603 340 V N 5.629 125.546 119.914 0.004 0.000 2.511 340 V HA -0.235 3.885 4.120 -0.001 0.000 0.257 340 V C 2.097 178.282 176.094 0.153 0.000 1.088 340 V CA 2.653 64.981 62.300 0.046 0.000 1.098 340 V CB -0.948 30.892 31.823 0.029 0.000 0.674 340 V HN 1.033 nan 8.190 nan 0.000 0.470 341 H N -1.154 117.913 119.070 -0.005 0.000 2.556 341 H HA 0.036 4.592 4.556 -0.000 0.000 0.268 341 H C 0.661 176.000 175.328 0.018 0.000 0.996 341 H CA 0.446 56.491 56.048 -0.004 0.000 1.157 341 H CB 0.221 29.984 29.762 0.001 0.000 1.355 341 H HN 0.486 nan 8.280 nan 0.000 0.597 342 D N 0.508 120.983 120.400 0.125 0.000 2.491 342 D HA 0.118 4.758 4.640 -0.001 0.000 0.228 342 D C 1.722 178.026 176.300 0.007 0.000 1.183 342 D CA 0.032 54.051 54.000 0.032 0.000 0.827 342 D CB 0.330 41.107 40.800 -0.039 0.000 0.989 342 D HN 0.344 nan 8.370 nan 0.000 0.494 343 A N 1.102 123.942 122.820 0.034 0.000 1.903 343 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 343 A C 2.265 179.847 177.584 -0.003 0.000 1.191 343 A CA 2.215 54.262 52.037 0.017 0.000 0.638 343 A CB -0.364 18.649 19.000 0.022 0.000 0.823 343 A HN 0.317 nan 8.150 nan 0.000 0.451 344 A N -1.122 121.693 122.820 -0.008 0.000 1.898 344 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 344 A C 1.358 178.921 177.584 -0.035 0.000 1.183 344 A CA 0.843 52.869 52.037 -0.017 0.000 0.622 344 A CB -1.186 17.806 19.000 -0.013 0.000 0.824 344 A HN 0.585 nan 8.150 nan 0.000 0.444 345 C N 1.277 120.545 119.300 -0.053 0.000 2.538 345 C HA 0.242 4.702 4.460 -0.001 0.000 0.408 345 C C -2.200 172.719 174.990 -0.119 0.000 1.421 345 C CA -0.565 58.393 59.018 -0.101 0.000 1.642 345 C CB -0.544 27.102 27.740 -0.158 0.000 2.553 345 C HN 0.356 nan 8.230 nan 0.000 0.604 346 P HA 0.270 nan 4.420 nan 0.000 0.266 346 P C 0.688 177.882 177.300 -0.178 0.000 1.419 346 P CA 1.673 64.704 63.100 -0.116 0.000 1.112 346 P CB 0.076 31.719 31.700 -0.096 0.000 1.438 347 A N 4.654 127.390 122.820 -0.141 0.000 5.023 347 A HA -0.365 3.955 4.320 -0.001 0.000 0.346 347 A C 1.178 178.454 177.584 -0.512 0.000 1.724 347 A CA 1.902 53.848 52.037 -0.151 0.000 0.700 347 A CB -2.137 16.816 19.000 -0.079 0.000 1.464 347 A HN 0.505 nan 8.150 nan 0.000 0.404 348 N N 1.426 119.646 118.700 -0.800 0.000 3.303 348 N HA 0.435 5.174 4.740 -0.001 0.000 0.304 348 N C -0.523 174.457 175.510 -0.884 0.000 1.302 348 N CA 0.365 52.696 53.050 -1.198 0.000 1.213 348 N CB -0.189 37.636 38.487 -1.103 0.000 1.481 348 N HN 0.554 nan 8.380 nan 0.000 0.546 349 Q N 0.702 119.907 119.800 -0.991 0.000 2.309 349 Q HA 0.367 4.707 4.340 -0.001 0.000 0.273 349 Q C -1.427 173.988 176.000 -0.976 0.000 1.040 349 Q CA -0.677 54.671 55.803 -0.757 0.000 0.834 349 Q CB 1.698 30.224 28.738 -0.354 0.000 1.345 349 Q HN 0.220 nan 8.270 nan 0.000 0.414 350 F N 0.229 119.945 119.950 -0.390 0.000 2.492 350 F HA 0.606 5.133 4.527 -0.001 0.000 0.327 350 F C 0.651 176.296 175.800 -0.258 0.000 1.079 350 F CA -0.855 56.849 58.000 -0.494 0.000 0.967 350 F CB 1.704 39.961 39.000 -1.239 0.000 1.169 350 F HN 0.449 nan 8.300 nan 0.000 0.472 351 S N -0.077 115.661 115.700 0.063 0.000 2.713 351 S HA 0.536 5.005 4.470 -0.001 0.000 0.283 351 S C 1.014 175.750 174.600 0.226 0.000 1.161 351 S CA -0.254 58.020 58.200 0.123 0.000 0.999 351 S CB 1.320 64.580 63.200 0.100 0.000 1.039 351 S HN 0.917 nan 8.310 nan 0.000 0.548 352 G N -0.280 108.645 108.800 0.208 0.000 2.708 352 G HA2 0.001 3.961 3.960 -0.001 0.000 0.210 352 G HA3 0.001 3.961 3.960 -0.001 0.000 0.210 352 G C 0.907 175.951 174.900 0.239 0.000 1.141 352 G CA 0.035 45.272 45.100 0.228 0.000 0.788 352 G HN 0.710 nan 8.290 nan 0.000 0.531 353 K N 0.063 120.613 120.400 0.251 0.000 2.358 353 K HA 0.183 4.503 4.320 -0.001 0.000 0.200 353 K C 1.003 177.892 176.600 0.482 0.000 1.030 353 K CA -0.208 56.273 56.287 0.325 0.000 1.097 353 K CB 0.595 33.216 32.500 0.201 0.000 0.862 353 K HN 0.184 nan 8.250 nan 0.000 0.534 354 S N 0.235 116.171 115.700 0.394 0.000 2.593 354 S HA 0.007 4.476 4.470 -0.001 0.000 0.269 354 S C 1.373 176.174 174.600 0.335 0.000 1.334 354 S CA -0.639 57.775 58.200 0.356 0.000 1.015 354 S CB 0.653 64.028 63.200 0.290 0.000 0.912 354 S HN 0.475 nan 8.310 nan 0.000 0.541 355 C N 0.789 120.157 119.300 0.112 0.000 2.735 355 C HA 0.618 5.078 4.460 -0.001 0.000 0.271 355 C C 1.595 176.620 174.990 0.058 0.000 1.281 355 C CA -0.048 58.999 59.018 0.048 0.000 1.719 355 C CB -1.081 26.312 27.740 -0.577 0.000 2.024 355 C HN 1.349 nan 8.230 nan 0.000 0.566 356 G N 1.066 109.872 108.800 0.010 0.000 2.142 356 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.225 356 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.225 356 G C -0.263 174.552 174.900 -0.143 0.000 1.015 356 G CA 0.235 45.172 45.100 -0.270 0.000 0.716 356 G HN 0.571 nan 8.290 nan 0.000 0.508 357 M N -0.503 119.113 119.600 0.027 0.000 2.336 357 M HA 0.773 5.253 4.480 -0.001 0.000 0.342 357 M C -0.555 175.785 176.300 0.068 0.000 1.128 357 M CA -0.714 54.551 55.300 -0.058 0.000 1.016 357 M CB 1.778 34.283 32.600 -0.158 0.000 1.665 357 M HN 0.268 nan 8.290 nan 0.000 0.445 358 F N 2.968 122.731 119.950 -0.313 0.000 2.678 358 F HA 0.681 5.207 4.527 -0.001 0.000 0.308 358 F C -2.309 173.230 175.800 -0.435 0.000 1.118 358 F CA -0.859 56.999 58.000 -0.236 0.000 0.959 358 F CB 1.589 40.602 39.000 0.020 0.000 1.305 358 F HN 0.405 nan 8.300 nan 0.000 0.443 359 F N 2.672 122.096 119.950 -0.876 0.000 2.574 359 F HA 0.400 4.926 4.527 -0.001 0.000 0.313 359 F C 0.630 175.968 175.800 -0.769 0.000 1.130 359 F CA -0.649 57.069 58.000 -0.471 0.000 0.936 359 F CB 2.013 40.885 39.000 -0.214 0.000 1.219 359 F HN 0.438 nan 8.300 nan 0.000 0.445 360 S N 0.594 116.286 115.700 -0.013 0.000 2.325 360 S HA -0.026 4.443 4.470 -0.001 0.000 0.214 360 S C 0.144 174.756 174.600 0.019 0.000 1.031 360 S CA 0.665 58.913 58.200 0.079 0.000 0.972 360 S CB -0.161 63.172 63.200 0.222 0.000 0.908 360 S HN 0.583 nan 8.310 nan 0.000 0.453 361 E N 0.875 121.103 120.200 0.045 0.000 2.046 361 E HA 0.381 4.730 4.350 -0.001 0.000 0.279 361 E C 0.830 177.417 176.600 -0.023 0.000 0.989 361 E CA -0.312 56.097 56.400 0.014 0.000 0.798 361 E CB 1.138 30.851 29.700 0.021 0.000 1.086 361 E HN 0.396 nan 8.360 nan 0.000 0.399 362 G N 2.914 111.695 108.800 -0.031 0.000 2.422 362 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 362 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 362 G C 1.446 176.288 174.900 -0.097 0.000 1.140 362 G CA 0.831 45.893 45.100 -0.063 0.000 0.775 362 G HN 0.561 nan 8.290 nan 0.000 0.545 363 A N 1.088 123.877 122.820 -0.052 0.000 1.858 363 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 363 A C 2.284 179.837 177.584 -0.052 0.000 1.190 363 A CA 2.001 54.015 52.037 -0.038 0.000 0.617 363 A CB -0.440 18.553 19.000 -0.012 0.000 0.827 363 A HN 0.354 nan 8.150 nan 0.000 0.443 364 K N -0.382 119.985 120.400 -0.054 0.000 2.044 364 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 364 K C 2.329 178.858 176.600 -0.119 0.000 1.049 364 K CA 1.352 57.606 56.287 -0.055 0.000 0.927 364 K CB -0.450 32.030 32.500 -0.034 0.000 0.713 364 K HN 0.461 nan 8.250 nan 0.000 0.443 365 A N 1.399 124.067 122.820 -0.253 0.000 1.903 365 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 365 A C 2.152 179.677 177.584 -0.099 0.000 1.191 365 A CA 2.011 53.781 52.037 -0.445 0.000 0.638 365 A CB -0.698 17.571 19.000 -1.219 0.000 0.823 365 A HN 0.453 nan 8.150 nan 0.000 0.451 366 Q N -0.486 119.279 119.800 -0.058 0.000 2.079 366 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 366 Q C 1.953 177.983 176.000 0.049 0.000 0.974 366 Q CA 1.733 57.567 55.803 0.050 0.000 0.840 366 Q CB -0.209 28.520 28.738 -0.016 0.000 0.898 366 Q HN 0.428 nan 8.270 nan 0.000 0.430 367 V N 1.094 121.013 119.914 0.010 0.000 2.392 367 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 367 V C 2.344 178.438 176.094 -0.000 0.000 1.059 367 V CA 1.847 64.169 62.300 0.036 0.000 1.051 367 V CB -1.076 30.782 31.823 0.058 0.000 0.658 367 V HN 0.515 nan 8.190 nan 0.000 0.455 368 A N -0.815 121.961 122.820 -0.072 0.000 1.930 368 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 368 A C 2.010 179.433 177.584 -0.269 0.000 1.175 368 A CA 1.562 53.486 52.037 -0.188 0.000 0.627 368 A CB -0.611 18.199 19.000 -0.316 0.000 0.815 368 A HN 0.471 nan 8.150 nan 0.000 0.443 369 F N 0.256 120.093 119.950 -0.188 0.000 2.206 369 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 369 F C 2.300 178.003 175.800 -0.163 0.000 1.090 369 F CA 1.633 59.494 58.000 -0.233 0.000 1.323 369 F CB -0.081 38.754 39.000 -0.276 0.000 1.028 369 F HN 0.107 nan 8.300 nan 0.000 0.492 370 K N -0.099 120.286 120.400 -0.025 0.000 2.097 370 K HA -0.237 4.082 4.320 -0.001 0.000 0.205 370 K C 2.064 178.459 176.600 -0.341 0.000 1.050 370 K CA 1.524 57.659 56.287 -0.252 0.000 0.938 370 K CB -0.303 31.919 32.500 -0.464 0.000 0.718 370 K HN 0.237 nan 8.250 nan 0.000 0.442 371 Q N 1.820 121.514 119.800 -0.176 0.000 1.993 371 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 371 Q C 1.989 178.027 176.000 0.063 0.000 0.984 371 Q CA 1.636 57.465 55.803 0.044 0.000 0.837 371 Q CB -0.524 28.260 28.738 0.077 0.000 0.902 371 Q HN 0.233 nan 8.270 nan 0.000 0.423 372 I N 0.598 121.155 120.570 -0.022 0.000 2.264 372 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 372 I C 2.241 178.441 176.117 0.137 0.000 1.111 372 I CA 1.908 63.214 61.300 0.011 0.000 1.382 372 I CB -0.456 37.502 38.000 -0.069 0.000 1.060 372 I HN 0.412 nan 8.210 nan 0.000 0.418 373 K N 0.317 120.784 120.400 0.111 0.000 2.057 373 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 373 K C 2.123 178.774 176.600 0.086 0.000 1.050 373 K CA 1.242 57.603 56.287 0.123 0.000 0.935 373 K CB -0.253 32.324 32.500 0.128 0.000 0.715 373 K HN 0.409 nan 8.250 nan 0.000 0.439 374 A N 0.806 123.692 122.820 0.109 0.000 1.877 374 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 374 A C 2.000 179.683 177.584 0.165 0.000 1.186 374 A CA 1.338 53.472 52.037 0.162 0.000 0.620 374 A CB -0.850 18.337 19.000 0.313 0.000 0.822 374 A HN 0.492 nan 8.150 nan 0.000 0.443 375 F N 0.274 120.252 119.950 0.046 0.000 2.069 375 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 375 F C 2.464 178.273 175.800 0.015 0.000 1.113 375 F CA 2.231 60.250 58.000 0.031 0.000 1.214 375 F CB -0.240 38.783 39.000 0.040 0.000 0.978 375 F HN 0.131 nan 8.300 nan 0.000 0.474 376 M N -0.259 119.510 119.600 0.282 0.000 2.144 376 M HA -0.290 4.190 4.480 -0.001 0.000 0.260 376 M C 2.105 178.366 176.300 -0.065 0.000 1.067 376 M CA 1.832 57.245 55.300 0.188 0.000 1.095 376 M CB -0.664 32.027 32.600 0.152 0.000 1.365 376 M HN 0.349 nan 8.290 nan 0.000 0.406 377 Q N -0.172 119.456 119.800 -0.286 0.000 2.049 377 Q HA -0.061 4.278 4.340 -0.001 0.000 0.198 377 Q C 2.303 178.236 176.000 -0.112 0.000 0.971 377 Q CA 1.443 57.000 55.803 -0.411 0.000 0.833 377 Q CB -0.301 28.298 28.738 -0.232 0.000 0.896 377 Q HN 0.569 nan 8.270 nan 0.000 0.434 378 A N 1.099 123.853 122.820 -0.110 0.000 1.940 378 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 378 A C 2.015 179.472 177.584 -0.213 0.000 1.176 378 A CA 1.297 53.254 52.037 -0.133 0.000 0.631 378 A CB -0.498 18.401 19.000 -0.168 0.000 0.814 378 A HN 0.324 nan 8.150 nan 0.000 0.446 379 L N -2.399 118.634 121.223 -0.316 0.000 2.313 379 L HA 0.130 4.470 4.340 -0.001 0.000 0.214 379 L C -0.229 176.245 176.870 -0.660 0.000 1.119 379 L CA 1.112 55.636 54.840 -0.527 0.000 0.809 379 L CB -0.292 41.376 42.059 -0.653 0.000 0.933 379 L HN 0.428 nan 8.230 nan 0.000 0.449 380 Y N -1.400 118.883 120.300 -0.027 0.000 2.535 380 Y HA 0.357 4.907 4.550 -0.001 0.000 0.351 380 Y C -1.859 174.137 175.900 0.161 0.000 1.050 380 Y CA -1.871 56.274 58.100 0.074 0.000 1.168 380 Y CB 0.352 38.895 38.460 0.137 0.000 1.116 380 Y HN 0.008 nan 8.280 nan 0.000 0.654 381 P HA -0.116 nan 4.420 nan 0.000 0.216 381 P C 0.191 177.596 177.300 0.175 0.000 1.153 381 P CA 1.631 64.835 63.100 0.174 0.000 0.848 381 P CB 0.287 32.035 31.700 0.080 0.000 0.787 382 N N -0.770 118.014 118.700 0.140 0.000 2.378 382 N HA 0.273 5.012 4.740 -0.001 0.000 0.243 382 N C -0.111 175.450 175.510 0.086 0.000 1.137 382 N CA -0.413 52.693 53.050 0.093 0.000 0.862 382 N CB -0.029 38.498 38.487 0.067 0.000 1.116 382 N HN 0.086 nan 8.380 nan 0.000 0.499 383 A N 0.447 123.339 122.820 0.120 0.000 2.407 383 A HA 0.087 4.407 4.320 -0.001 0.000 0.248 383 A C 0.842 178.383 177.584 -0.071 0.000 1.082 383 A CA -0.061 52.006 52.037 0.051 0.000 0.785 383 A CB 0.467 19.539 19.000 0.121 0.000 1.020 383 A HN 0.405 nan 8.150 nan 0.000 0.489 384 Q N -0.091 119.674 119.800 -0.059 0.000 2.319 384 Q HA 0.217 4.556 4.340 -0.001 0.000 0.209 384 Q C 0.011 175.962 176.000 -0.083 0.000 0.884 384 Q CA 0.720 56.483 55.803 -0.066 0.000 0.938 384 Q CB 0.778 29.496 28.738 -0.033 0.000 1.098 384 Q HN 0.736 nan 8.270 nan 0.000 0.517 385 T N -2.104 112.392 114.554 -0.097 0.000 3.168 385 T HA 0.459 4.808 4.350 -0.001 0.000 0.373 385 T C -0.365 174.317 174.700 -0.031 0.000 1.681 385 T CA 0.277 62.341 62.100 -0.060 0.000 1.135 385 T CB 1.175 70.024 68.868 -0.032 0.000 1.477 385 T HN 0.245 nan 8.240 nan 0.000 0.480 386 G N 2.507 111.352 108.800 0.075 0.000 3.134 386 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.195 386 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.195 386 G C 0.752 175.827 174.900 0.292 0.000 1.054 386 G CA 0.463 45.657 45.100 0.157 0.000 0.828 386 G HN 0.829 nan 8.290 nan 0.000 0.462 387 H N 0.862 119.981 119.070 0.081 0.000 2.518 387 H HA 0.064 4.619 4.556 -0.001 0.000 0.292 387 H C 2.543 177.901 175.328 0.049 0.000 1.068 387 H CA 0.621 56.722 56.048 0.088 0.000 1.275 387 H CB 0.323 30.130 29.762 0.074 0.000 1.375 387 H HN 0.443 nan 8.280 nan 0.000 0.563 388 G N -0.570 108.287 108.800 0.095 0.000 2.719 388 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.211 388 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.211 388 G C 0.107 174.806 174.900 -0.336 0.000 1.140 388 G CA -0.237 44.740 45.100 -0.204 0.000 0.790 388 G HN 0.313 nan 8.290 nan 0.000 0.529 389 H N -1.006 118.056 119.070 -0.013 0.000 2.603 389 H HA 0.550 5.105 4.556 -0.001 0.000 0.370 389 H C -0.571 174.890 175.328 0.222 0.000 1.225 389 H CA -0.020 56.072 56.048 0.073 0.000 1.410 389 H CB 1.826 31.640 29.762 0.086 0.000 1.495 389 H HN 0.146 nan 8.280 nan 0.000 0.602 390 L N 2.156 123.629 121.223 0.416 0.000 2.406 390 L HA 0.324 4.664 4.340 -0.001 0.000 0.272 390 L C -1.622 175.463 176.870 0.359 0.000 0.980 390 L CA -0.984 54.107 54.840 0.420 0.000 0.831 390 L CB 1.089 43.464 42.059 0.526 0.000 1.253 390 L HN 0.447 nan 8.230 nan 0.000 0.406 391 L N 6.873 128.264 121.223 0.280 0.000 2.319 391 L HA 0.634 4.973 4.340 -0.001 0.000 0.280 391 L C -0.398 176.575 176.870 0.171 0.000 1.099 391 L CA 0.424 55.391 54.840 0.212 0.000 0.828 391 L CB 0.807 42.979 42.059 0.187 0.000 1.150 391 L HN 0.799 nan 8.230 nan 0.000 0.442 392 M N 5.392 124.996 119.600 0.007 0.000 2.413 392 M HA 0.610 5.090 4.480 -0.001 0.000 0.287 392 M C -2.905 173.151 176.300 -0.408 0.000 1.186 392 M CA -1.645 53.422 55.300 -0.387 0.000 0.927 392 M CB 2.238 34.634 32.600 -0.339 0.000 1.715 392 M HN 0.249 nan 8.290 nan 0.000 0.478 393 P HA 0.178 nan 4.420 nan 0.000 0.279 393 P C -0.423 176.633 177.300 -0.406 0.000 1.239 393 P CA -0.329 62.568 63.100 -0.339 0.000 0.789 393 P CB 1.574 33.169 31.700 -0.176 0.000 0.933 394 L N 2.328 123.363 121.223 -0.312 0.000 2.554 394 L HA 0.169 4.508 4.340 -0.001 0.000 0.225 394 L C 1.240 177.936 176.870 -0.290 0.000 1.104 394 L CA 0.965 55.609 54.840 -0.326 0.000 0.866 394 L CB -0.396 41.510 42.059 -0.256 0.000 1.047 394 L HN 0.508 nan 8.230 nan 0.000 0.468 395 R N -1.373 118.955 120.500 -0.286 0.000 2.548 395 R HA 0.541 4.881 4.340 -0.001 0.000 0.280 395 R C -0.472 175.580 176.300 -0.412 0.000 1.061 395 R CA -0.724 55.218 56.100 -0.262 0.000 0.915 395 R CB 0.364 30.579 30.300 -0.143 0.000 1.210 395 R HN 0.014 nan 8.270 nan 0.000 0.442 396 C N 0.500 119.497 119.300 -0.504 0.000 2.452 396 C HA 0.416 4.875 4.460 -0.001 0.000 0.358 396 C C 1.623 176.473 174.990 -0.234 0.000 1.404 396 C CA -0.761 57.799 59.018 -0.764 0.000 2.242 396 C CB 1.011 28.349 27.740 -0.670 0.000 2.090 396 C HN 0.925 nan 8.230 nan 0.000 0.596 397 E N -0.383 119.812 120.200 -0.009 0.000 2.331 397 E HA -0.125 4.225 4.350 -0.001 0.000 0.199 397 E C 2.104 178.683 176.600 -0.034 0.000 1.008 397 E CA 1.219 57.651 56.400 0.054 0.000 0.843 397 E CB -0.517 29.258 29.700 0.126 0.000 0.761 397 E HN 0.779 nan 8.360 nan 0.000 0.507 398 C N 2.028 121.258 119.300 -0.116 0.000 2.462 398 C HA -0.091 4.369 4.460 -0.001 0.000 0.278 398 C C 1.498 176.425 174.990 -0.104 0.000 1.253 398 C CA 0.641 59.544 59.018 -0.192 0.000 1.713 398 C CB -0.865 26.619 27.740 -0.426 0.000 2.049 398 C HN 0.440 nan 8.230 nan 0.000 0.477 399 N N 0.625 119.310 118.700 -0.025 0.000 3.025 399 N HA 0.180 4.920 4.740 -0.001 0.000 0.315 399 N C -0.675 174.849 175.510 0.024 0.000 1.511 399 N CA 0.285 53.395 53.050 0.100 0.000 1.097 399 N CB 0.488 39.133 38.487 0.264 0.000 1.395 399 N HN 0.305 nan 8.380 nan 0.000 0.511 407 F N -0.778 119.126 119.950 -0.077 0.000 2.668 407 F HA 0.737 5.264 4.527 -0.001 0.000 0.309 407 F C -1.481 174.249 175.800 -0.117 0.000 1.117 407 F CA -1.209 56.741 58.000 -0.084 0.000 0.951 407 F CB 0.274 39.225 39.000 -0.082 0.000 1.323 407 F HN 0.072 nan 8.300 nan 0.000 0.451 408 L N 2.066 123.342 121.223 0.088 0.000 2.479 408 L HA 0.792 5.131 4.340 -0.001 0.000 0.248 408 L C 1.101 177.893 176.870 -0.131 0.000 1.205 408 L CA 0.984 55.782 54.840 -0.070 0.000 0.817 408 L CB 0.370 42.417 42.059 -0.021 0.000 1.162 408 L HN 1.234 nan 8.230 nan 0.000 0.486 409 G N 0.761 109.279 108.800 -0.471 0.000 2.512 409 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.240 409 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.240 409 G C 0.063 174.313 174.900 -1.083 0.000 1.246 409 G CA -0.209 44.347 45.100 -0.906 0.000 0.919 409 G HN 0.628 nan 8.290 nan 0.000 0.577 410 R N -0.252 119.915 120.500 -0.556 0.000 2.694 410 R HA 0.388 4.727 4.340 -0.001 0.000 0.268 410 R C 0.939 177.147 176.300 -0.152 0.000 1.061 410 R CA 0.256 56.209 56.100 -0.244 0.000 1.133 410 R CB 0.480 30.731 30.300 -0.082 0.000 1.020 410 R HN 0.492 nan 8.270 nan 0.000 0.475 411 Q N 1.015 120.728 119.800 -0.143 0.000 2.217 411 Q HA 0.330 4.669 4.340 -0.001 0.000 0.217 411 Q C -0.797 175.140 176.000 -0.106 0.000 0.844 411 Q CA 0.299 55.997 55.803 -0.175 0.000 0.957 411 Q CB 0.710 29.330 28.738 -0.196 0.000 1.127 411 Q HN 0.399 nan 8.270 nan 0.000 0.503 412 L N -0.320 120.834 121.223 -0.116 0.000 2.350 412 L HA 0.602 4.942 4.340 -0.001 0.000 0.260 412 L C -2.387 174.382 176.870 -0.167 0.000 1.015 412 L CA -2.686 52.036 54.840 -0.196 0.000 0.821 412 L CB 2.055 43.935 42.059 -0.298 0.000 1.370 412 L HN -0.202 nan 8.230 nan 0.000 0.416 413 P HA -0.011 nan 4.420 nan 0.000 0.267 413 P C -1.051 176.223 177.300 -0.044 0.000 1.200 413 P CA -0.096 62.882 63.100 -0.203 0.000 0.772 413 P CB 0.460 31.953 31.700 -0.346 0.000 0.855 414 K N 3.099 123.516 120.400 0.028 0.000 2.322 414 K HA 0.206 4.526 4.320 -0.001 0.000 0.283 414 K C -0.496 176.200 176.600 0.161 0.000 1.042 414 K CA -0.409 55.922 56.287 0.073 0.000 0.958 414 K CB 0.080 32.622 32.500 0.069 0.000 0.984 414 K HN 0.429 nan 8.250 nan 0.000 0.473 415 L N 4.699 126.016 121.223 0.156 0.000 2.255 415 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 415 L C -1.207 175.714 176.870 0.085 0.000 1.046 415 L CA -0.053 54.864 54.840 0.129 0.000 0.816 415 L CB 1.151 43.368 42.059 0.264 0.000 1.197 415 L HN 0.624 nan 8.230 nan 0.000 0.427 416 T N 5.708 120.212 114.554 -0.084 0.000 2.848 416 T HA 0.479 4.829 4.350 -0.001 0.000 0.285 416 T C -2.766 171.822 174.700 -0.188 0.000 0.995 416 T CA -1.153 60.950 62.100 0.006 0.000 0.970 416 T CB 1.748 70.669 68.868 0.087 0.000 0.976 416 T HN 0.410 nan 8.240 nan 0.000 0.441 417 P HA 0.476 nan 4.420 nan 0.000 0.286 417 P C -1.235 176.194 177.300 0.215 0.000 1.269 417 P CA -0.520 62.539 63.100 -0.068 0.000 0.787 417 P CB 0.638 32.281 31.700 -0.095 0.000 0.920 418 F N 1.199 121.040 119.950 -0.181 0.000 2.538 418 F HA 0.635 5.161 4.527 -0.001 0.000 0.325 418 F C 0.613 176.358 175.800 -0.092 0.000 1.066 418 F CA -1.880 55.972 58.000 -0.248 0.000 0.946 418 F CB 1.645 40.256 39.000 -0.648 0.000 1.199 418 F HN 0.305 nan 8.300 nan 0.000 0.473 419 A N 2.366 125.258 122.820 0.121 0.000 2.306 419 A HA 0.827 5.147 4.320 -0.001 0.000 0.330 419 A C -1.041 176.662 177.584 0.199 0.000 1.146 419 A CA -0.630 51.482 52.037 0.125 0.000 0.827 419 A CB 0.807 19.842 19.000 0.058 0.000 1.178 419 A HN 0.701 nan 8.150 nan 0.000 0.490 420 L N 2.411 123.730 121.223 0.160 0.000 2.435 420 L HA 0.222 4.561 4.340 -0.001 0.000 0.253 420 L C 0.916 177.832 176.870 0.077 0.000 1.087 420 L CA -0.410 54.515 54.840 0.143 0.000 0.950 420 L CB 0.744 42.865 42.059 0.103 0.000 1.304 420 L HN 0.778 nan 8.230 nan 0.000 0.453 421 S N 1.182 116.924 115.700 0.070 0.000 2.383 421 S HA -0.182 4.288 4.470 -0.001 0.000 0.229 421 S C 1.868 176.484 174.600 0.025 0.000 1.030 421 S CA 1.917 60.141 58.200 0.040 0.000 1.002 421 S CB -0.253 62.968 63.200 0.034 0.000 0.829 421 S HN 0.844 nan 8.310 nan 0.000 0.467 422 N N 2.453 121.167 118.700 0.023 0.000 2.331 422 N HA 0.003 4.742 4.740 -0.001 0.000 0.180 422 N C 1.607 177.116 175.510 -0.001 0.000 1.019 422 N CA 1.172 54.226 53.050 0.007 0.000 0.881 422 N CB -0.493 37.993 38.487 -0.000 0.000 0.972 422 N HN 0.402 nan 8.380 nan 0.000 0.435 423 A N 1.613 124.434 122.820 0.001 0.000 1.930 423 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 423 A C 2.045 179.622 177.584 -0.013 0.000 1.175 423 A CA 1.282 53.312 52.037 -0.013 0.000 0.627 423 A CB -0.818 18.177 19.000 -0.009 0.000 0.815 423 A HN 0.466 nan 8.150 nan 0.000 0.443 424 E N 0.517 120.718 120.200 0.002 0.000 2.279 424 E HA -0.299 4.051 4.350 -0.001 0.000 0.205 424 E C 1.028 177.628 176.600 -0.000 0.000 1.028 424 E CA 1.970 58.372 56.400 0.005 0.000 0.830 424 E CB -0.134 29.573 29.700 0.012 0.000 0.736 424 E HN 0.882 nan 8.360 nan 0.000 0.478 425 D N -1.184 119.214 120.400 -0.004 0.000 3.206 425 D HA 0.035 4.674 4.640 -0.001 0.000 0.267 425 D C 1.019 177.312 176.300 -0.012 0.000 1.506 425 D CA -0.235 53.762 54.000 -0.005 0.000 1.173 425 D CB -0.330 40.468 40.800 -0.003 0.000 1.141 425 D HN 0.119 nan 8.370 nan 0.000 0.350 434 K N 0.348 120.718 120.400 -0.050 0.000 2.097 434 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 434 K C 1.896 178.463 176.600 -0.055 0.000 1.049 434 K CA 1.615 57.881 56.287 -0.036 0.000 0.933 434 K CB 0.042 32.522 32.500 -0.032 0.000 0.717 434 K HN 0.397 nan 8.250 nan 0.000 0.442 435 S N 0.549 116.174 115.700 -0.125 0.000 2.423 435 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 435 S C 2.032 176.641 174.600 0.015 0.000 1.014 435 S CA 0.768 58.868 58.200 -0.167 0.000 0.965 435 S CB -0.222 62.679 63.200 -0.497 0.000 0.785 435 S HN 0.023 nan 8.310 nan 0.000 0.495 436 V N 1.475 121.380 119.914 -0.015 0.000 2.719 436 V HA 0.100 4.219 4.120 -0.001 0.000 0.252 436 V C 2.359 178.422 176.094 -0.052 0.000 1.065 436 V CA 1.154 63.453 62.300 -0.002 0.000 1.086 436 V CB -0.617 31.191 31.823 -0.025 0.000 0.700 436 V HN 0.491 nan 8.190 nan 0.000 0.467 437 L N -0.085 121.078 121.223 -0.099 0.000 2.395 437 L HA -0.028 4.312 4.340 -0.001 0.000 0.218 437 L C 2.610 179.301 176.870 -0.298 0.000 1.130 437 L CA 0.915 55.585 54.840 -0.283 0.000 0.826 437 L CB -0.543 41.359 42.059 -0.261 0.000 0.941 437 L HN 0.377 nan 8.230 nan 0.000 0.451 438 A N -0.307 122.507 122.820 -0.010 0.000 1.902 438 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 438 A C 2.431 180.090 177.584 0.125 0.000 1.181 438 A CA 2.133 54.267 52.037 0.162 0.000 0.623 438 A CB -0.484 18.692 19.000 0.293 0.000 0.818 438 A HN 0.402 nan 8.150 nan 0.000 0.443 439 S N -0.543 115.196 115.700 0.065 0.000 2.453 439 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 439 S C 1.728 176.311 174.600 -0.029 0.000 1.005 439 S CA 1.146 59.370 58.200 0.039 0.000 0.949 439 S CB -0.178 63.037 63.200 0.026 0.000 0.774 439 S HN 0.344 nan 8.310 nan 0.000 0.510 440 V N 1.548 121.378 119.914 -0.141 0.000 2.346 440 V HA -0.090 4.029 4.120 -0.001 0.000 0.244 440 V C 2.119 178.101 176.094 -0.187 0.000 1.037 440 V CA 1.372 63.556 62.300 -0.193 0.000 1.029 440 V CB -0.689 30.943 31.823 -0.319 0.000 0.663 440 V HN 0.475 nan 8.190 nan 0.000 0.454 441 H N -0.240 118.708 119.070 -0.204 0.000 2.491 441 H HA 0.034 4.590 4.556 -0.001 0.000 0.290 441 H C 0.292 175.196 175.328 -0.706 0.000 1.050 441 H CA 0.893 56.662 56.048 -0.465 0.000 1.309 441 H CB -0.211 29.177 29.762 -0.623 0.000 1.392 441 H HN 0.619 nan 8.280 nan 0.000 0.554 442 H N 0.028 119.173 119.070 0.125 0.000 2.761 442 H HA 0.173 4.729 4.556 -0.001 0.000 0.263 442 H C -2.297 173.059 175.328 0.047 0.000 1.292 442 H CA -1.712 54.384 56.048 0.080 0.000 1.540 442 H CB 1.370 31.180 29.762 0.081 0.000 1.569 442 H HN 0.039 nan 8.280 nan 0.000 0.510 443 P HA 0.171 nan 4.420 nan 0.000 0.238 443 P C -0.526 176.825 177.300 0.086 0.000 1.714 443 P CA 0.348 63.492 63.100 0.073 0.000 0.908 443 P CB -0.133 31.597 31.700 0.050 0.000 1.893 444 A N 0.959 123.832 122.820 0.088 0.000 2.606 444 A HA 0.734 5.053 4.320 -0.001 0.000 0.293 444 A C -1.963 175.640 177.584 0.032 0.000 1.082 444 A CA -0.561 51.516 52.037 0.067 0.000 0.685 444 A CB 1.266 20.280 19.000 0.025 0.000 1.284 444 A HN 0.175 nan 8.150 nan 0.000 0.408 445 L N 1.468 122.699 121.223 0.013 0.000 2.455 445 L HA 0.501 4.840 4.340 -0.001 0.000 0.264 445 L C -0.825 175.888 176.870 -0.261 0.000 0.968 445 L CA -0.237 54.558 54.840 -0.075 0.000 0.827 445 L CB 1.981 44.093 42.059 0.088 0.000 1.317 445 L HN 0.645 nan 8.230 nan 0.000 0.407 446 I N 4.158 124.485 120.570 -0.406 0.000 2.452 446 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 446 I C -0.188 175.492 176.117 -0.728 0.000 1.079 446 I CA -0.075 60.853 61.300 -0.619 0.000 1.387 446 I CB 1.022 38.583 38.000 -0.733 0.000 1.404 446 I HN 0.181 nan 8.210 nan 0.000 0.522 447 V N 7.714 127.119 119.914 -0.849 0.000 2.588 447 V HA 0.425 4.545 4.120 -0.001 0.000 0.304 447 V C -0.495 175.198 176.094 -0.668 0.000 1.042 447 V CA -0.652 61.167 62.300 -0.802 0.000 0.877 447 V CB 1.906 33.036 31.823 -1.156 0.000 0.996 447 V HN 0.326 nan 8.190 nan 0.000 0.425 448 F N 3.175 123.086 119.950 -0.065 0.000 2.427 448 F HA 0.702 5.228 4.527 -0.001 0.000 0.346 448 F C 0.508 176.417 175.800 0.180 0.000 1.120 448 F CA -0.393 57.640 58.000 0.054 0.000 1.033 448 F CB 1.597 40.684 39.000 0.145 0.000 1.126 448 F HN 0.477 nan 8.300 nan 0.000 0.462 449 Q N 1.027 121.011 119.800 0.308 0.000 3.182 449 Q HA 0.471 4.810 4.340 -0.001 0.000 0.212 449 Q C -0.433 175.679 176.000 0.188 0.000 1.099 449 Q CA -0.701 55.286 55.803 0.307 0.000 0.680 449 Q CB 0.795 29.646 28.738 0.187 0.000 3.554 449 Q HN 0.769 nan 8.270 nan 0.000 0.361 450 C N -0.528 118.838 119.300 0.109 0.000 2.639 450 C HA 0.148 4.608 4.460 -0.001 0.000 0.360 450 C C 2.084 177.036 174.990 -0.064 0.000 1.351 450 C CA -0.502 58.497 59.018 -0.033 0.000 2.408 450 C CB 0.028 27.762 27.740 -0.010 0.000 2.517 450 C HN 0.935 nan 8.230 nan 0.000 0.696 451 C N 1.839 121.073 119.300 -0.109 0.000 2.442 451 C HA -0.032 4.428 4.460 -0.001 0.000 0.279 451 C C 1.182 176.166 174.990 -0.010 0.000 1.237 451 C CA 0.944 59.937 59.018 -0.041 0.000 1.722 451 C CB -1.142 26.646 27.740 0.080 0.000 2.056 451 C HN 0.864 nan 8.230 nan 0.000 0.469 452 N N 0.825 119.506 118.700 -0.030 0.000 2.904 452 N HA 0.289 5.028 4.740 -0.001 0.000 0.257 452 N C -2.759 172.744 175.510 -0.013 0.000 1.363 452 N CA -0.522 52.525 53.050 -0.005 0.000 0.856 452 N CB 0.850 39.338 38.487 0.002 0.000 1.166 452 N HN 0.354 nan 8.380 nan 0.000 0.499 466 N N 0.777 119.366 118.700 -0.184 0.000 2.745 466 N HA 0.635 5.375 4.740 -0.001 0.000 0.256 466 N C -1.078 174.384 175.510 -0.080 0.000 1.268 466 N CA -0.606 52.366 53.050 -0.131 0.000 0.887 466 N CB 1.649 40.095 38.487 -0.067 0.000 1.575 466 N HN 0.603 nan 8.380 nan 0.000 0.496 467 C N -1.727 117.551 119.300 -0.036 0.000 3.291 467 C HA 0.567 5.026 4.460 -0.001 0.000 0.316 467 C C -0.455 174.582 174.990 0.079 0.000 1.391 467 C CA -0.710 58.319 59.018 0.019 0.000 1.394 467 C CB 1.544 29.300 27.740 0.027 0.000 1.744 467 C HN 0.707 nan 8.230 nan 0.000 0.461 468 D N 0.852 121.307 120.400 0.092 0.000 2.870 468 D HA 0.156 4.796 4.640 -0.001 0.000 0.241 468 D C -0.321 176.069 176.300 0.150 0.000 1.234 468 D CA 0.367 54.431 54.000 0.105 0.000 0.844 468 D CB -0.115 40.726 40.800 0.069 0.000 1.051 468 D HN 0.532 nan 8.370 nan 0.000 0.469 469 F N 1.947 121.915 119.950 0.030 0.000 2.443 469 F HA 0.244 4.771 4.527 -0.001 0.000 0.353 469 F C 0.279 176.120 175.800 0.069 0.000 1.101 469 F CA -0.106 57.919 58.000 0.042 0.000 1.226 469 F CB 0.636 39.648 39.000 0.021 0.000 1.140 469 F HN -0.247 nan 8.300 nan 0.000 0.557 470 K N 7.506 127.873 120.400 -0.054 0.000 2.578 470 K HA 0.506 4.825 4.320 -0.001 0.000 0.263 470 K C -2.296 174.280 176.600 -0.040 0.000 0.973 470 K CA -0.576 55.758 56.287 0.079 0.000 0.909 470 K CB 1.114 33.687 32.500 0.120 0.000 1.326 470 K HN 0.785 nan 8.250 nan 0.000 0.440 471 I N 3.124 123.735 120.570 0.068 0.000 2.710 471 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 471 I C -1.056 175.137 176.117 0.125 0.000 1.318 471 I CA -0.283 61.072 61.300 0.092 0.000 1.045 471 I CB 2.079 40.113 38.000 0.057 0.000 1.307 471 I HN 0.777 nan 8.210 nan 0.000 0.424 472 S N 5.604 121.342 115.700 0.063 0.000 2.584 472 S HA 0.561 5.030 4.470 -0.001 0.000 0.273 472 S C 1.236 175.831 174.600 -0.009 0.000 1.311 472 S CA 0.051 58.217 58.200 -0.058 0.000 1.034 472 S CB 1.832 65.018 63.200 -0.024 0.000 0.939 472 S HN 0.913 nan 8.310 nan 0.000 0.513 473 A N 3.718 126.465 122.820 -0.122 0.000 1.884 473 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 473 A C 0.225 177.802 177.584 -0.011 0.000 1.197 473 A CA 1.866 53.932 52.037 0.049 0.000 0.637 473 A CB -2.202 16.760 19.000 -0.062 0.000 0.827 473 A HN 0.836 nan 8.150 nan 0.000 0.450 474 P HA -0.179 nan 4.420 nan 0.000 0.216 474 P C 0.509 177.727 177.300 -0.136 0.000 1.150 474 P CA 1.577 64.392 63.100 -0.474 0.000 0.837 474 P CB -0.227 30.846 31.700 -1.045 0.000 0.786 475 D N -0.259 120.129 120.400 -0.019 0.000 2.178 475 D HA -0.074 4.565 4.640 -0.001 0.000 0.202 475 D C 2.085 178.554 176.300 0.281 0.000 0.974 475 D CA 0.565 54.673 54.000 0.180 0.000 0.841 475 D CB -0.437 40.473 40.800 0.182 0.000 0.953 475 D HN 0.169 nan 8.370 nan 0.000 0.478 476 L N 0.753 122.097 121.223 0.203 0.000 2.093 476 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 476 L C 2.373 179.338 176.870 0.159 0.000 1.085 476 L CA 0.589 55.557 54.840 0.212 0.000 0.755 476 L CB -0.086 42.137 42.059 0.272 0.000 0.904 476 L HN 0.088 nan 8.230 nan 0.000 0.435 477 L N -0.303 121.011 121.223 0.152 0.000 2.056 477 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 477 L C 2.176 179.127 176.870 0.135 0.000 1.078 477 L CA 1.278 56.204 54.840 0.144 0.000 0.749 477 L CB -0.428 41.785 42.059 0.256 0.000 0.901 477 L HN 0.403 nan 8.230 nan 0.000 0.433 478 N N 0.255 119.085 118.700 0.217 0.000 2.289 478 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 478 N C 1.708 177.329 175.510 0.185 0.000 1.016 478 N CA 1.268 54.464 53.050 0.243 0.000 0.872 478 N CB -0.073 38.609 38.487 0.325 0.000 0.973 478 N HN 0.389 nan 8.380 nan 0.000 0.433 479 A N 1.520 124.371 122.820 0.052 0.000 1.873 479 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 479 A C 2.291 179.773 177.584 -0.169 0.000 1.186 479 A CA 0.638 52.543 52.037 -0.221 0.000 0.616 479 A CB -0.760 18.037 19.000 -0.339 0.000 0.823 479 A HN 0.250 nan 8.150 nan 0.000 0.442 480 L N 0.110 121.106 121.223 -0.377 0.000 2.012 480 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 480 L C 2.479 179.217 176.870 -0.220 0.000 1.073 480 L CA 1.909 56.348 54.840 -0.669 0.000 0.748 480 L CB -0.346 41.249 42.059 -0.774 0.000 0.891 480 L HN 0.288 nan 8.230 nan 0.000 0.431 481 V N 0.065 119.932 119.914 -0.078 0.000 2.237 481 V HA -0.372 3.747 4.120 -0.001 0.000 0.245 481 V C 2.557 178.654 176.094 0.005 0.000 1.046 481 V CA 2.324 64.629 62.300 0.008 0.000 1.007 481 V CB -0.508 31.358 31.823 0.072 0.000 0.638 481 V HN 0.435 nan 8.190 nan 0.000 0.445 482 M N -0.513 119.112 119.600 0.041 0.000 2.144 482 M HA -0.185 4.295 4.480 -0.001 0.000 0.260 482 M C 2.190 178.415 176.300 -0.125 0.000 1.067 482 M CA 1.608 56.950 55.300 0.069 0.000 1.095 482 M CB -0.577 32.151 32.600 0.214 0.000 1.365 482 M HN 0.247 nan 8.290 nan 0.000 0.406 483 V N 0.142 119.977 119.914 -0.132 0.000 2.295 483 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 483 V C 2.298 178.257 176.094 -0.226 0.000 1.049 483 V CA 1.847 64.039 62.300 -0.179 0.000 1.024 483 V CB -0.691 31.125 31.823 -0.012 0.000 0.648 483 V HN 0.437 nan 8.190 nan 0.000 0.447 484 R N 0.773 121.145 120.500 -0.214 0.000 2.094 484 R HA -0.195 4.144 4.340 -0.001 0.000 0.239 484 R C 2.642 178.877 176.300 -0.108 0.000 1.137 484 R CA 2.039 57.977 56.100 -0.270 0.000 0.943 484 R CB -0.675 29.538 30.300 -0.144 0.000 0.850 484 R HN 0.726 nan 8.270 nan 0.000 0.433 485 S N 1.413 117.087 115.700 -0.043 0.000 2.356 485 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 485 S C 2.037 176.639 174.600 0.003 0.000 1.032 485 S CA 1.249 59.476 58.200 0.045 0.000 1.005 485 S CB -0.604 62.688 63.200 0.155 0.000 0.867 485 S HN 0.290 nan 8.310 nan 0.000 0.449 486 L N 1.411 122.489 121.223 -0.240 0.000 2.043 486 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 486 L C 2.293 179.049 176.870 -0.190 0.000 1.075 486 L CA 1.960 56.492 54.840 -0.514 0.000 0.752 486 L CB -1.198 40.191 42.059 -1.116 0.000 0.891 486 L HN 0.625 nan 8.230 nan 0.000 0.432 487 W N 0.021 121.173 121.300 -0.247 0.000 2.379 487 W HA -0.138 4.521 4.660 -0.001 0.000 0.307 487 W C 2.264 178.793 176.519 0.017 0.000 1.200 487 W CA 1.614 58.910 57.345 -0.082 0.000 1.297 487 W CB -0.494 28.795 29.460 -0.285 0.000 1.140 487 W HN 0.284 nan 8.180 nan 0.000 0.507 488 S N 0.843 116.670 115.700 0.212 0.000 2.474 488 S HA -0.159 4.311 4.470 -0.001 0.000 0.235 488 S C 1.389 176.012 174.600 0.039 0.000 0.997 488 S CA 1.363 59.658 58.200 0.158 0.000 0.949 488 S CB -0.203 63.076 63.200 0.133 0.000 0.766 488 S HN 0.378 nan 8.310 nan 0.000 0.517 489 E N 1.230 121.432 120.200 0.005 0.000 2.158 489 E HA 0.033 4.382 4.350 -0.001 0.000 0.191 489 E C 1.495 178.001 176.600 -0.156 0.000 0.982 489 E CA 0.548 56.945 56.400 -0.006 0.000 0.823 489 E CB -0.014 29.750 29.700 0.107 0.000 0.766 489 E HN 0.442 nan 8.360 nan 0.000 0.468 490 N N -0.533 117.956 118.700 -0.352 0.000 2.325 490 N HA 0.071 4.811 4.740 -0.001 0.000 0.182 490 N C -0.507 174.262 175.510 -1.235 0.000 1.088 490 N CA 0.439 53.004 53.050 -0.807 0.000 0.879 490 N CB 0.655 38.487 38.487 -1.092 0.000 0.983 490 N HN -0.038 nan 8.380 nan 0.000 0.471 491 F N -0.849 118.857 119.950 -0.408 0.000 2.599 491 F HA 0.187 4.713 4.527 -0.001 0.000 0.311 491 F C 1.620 177.373 175.800 -0.077 0.000 1.076 491 F CA -1.010 56.794 58.000 -0.327 0.000 0.937 491 F CB 1.082 39.687 39.000 -0.658 0.000 1.282 491 F HN -0.216 nan 8.300 nan 0.000 0.460 492 T N -2.273 112.395 114.554 0.190 0.000 2.674 492 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 492 T C 0.369 175.187 174.700 0.197 0.000 1.039 492 T CA 1.210 63.404 62.100 0.157 0.000 1.150 492 T CB -0.170 68.781 68.868 0.139 0.000 0.864 492 T HN 0.418 nan 8.240 nan 0.000 0.427 493 E N 0.311 120.671 120.200 0.268 0.000 2.212 493 E HA 0.660 5.009 4.350 -0.001 0.000 0.268 493 E C -1.486 175.297 176.600 0.304 0.000 0.902 493 E CA -0.780 55.766 56.400 0.242 0.000 0.779 493 E CB 1.960 31.782 29.700 0.204 0.000 1.172 493 E HN 0.244 nan 8.360 nan 0.000 0.409 494 L N 4.769 126.079 121.223 0.146 0.000 2.264 494 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 494 L C -2.225 174.590 176.870 -0.092 0.000 1.044 494 L CA -1.607 53.175 54.840 -0.096 0.000 0.807 494 L CB 0.535 42.522 42.059 -0.120 0.000 1.192 494 L HN 0.441 nan 8.230 nan 0.000 0.425 495 P HA 0.171 nan 4.420 nan 0.000 0.274 495 P C -0.936 176.360 177.300 -0.006 0.000 1.237 495 P CA -0.486 62.594 63.100 -0.034 0.000 0.793 495 P CB 0.630 32.317 31.700 -0.022 0.000 0.977 496 R N 1.360 121.848 120.500 -0.020 0.000 2.442 496 R HA 0.329 4.669 4.340 -0.001 0.000 0.291 496 R C 0.310 176.521 176.300 -0.150 0.000 1.069 496 R CA -0.012 56.057 56.100 -0.052 0.000 1.022 496 R CB 0.228 30.502 30.300 -0.043 0.000 0.976 496 R HN 0.477 nan 8.270 nan 0.000 0.443 497 M N 4.536 124.000 119.600 -0.227 0.000 2.067 497 M HA 0.186 4.666 4.480 -0.001 0.000 0.286 497 M C -1.624 174.538 176.300 -0.230 0.000 0.922 497 M CA -0.764 54.305 55.300 -0.386 0.000 0.937 497 M CB 1.686 33.701 32.600 -0.974 0.000 1.550 497 M HN 0.268 nan 8.290 nan 0.000 0.433 498 V N 5.967 125.787 119.914 -0.157 0.000 2.334 498 V HA 0.275 4.394 4.120 -0.001 0.000 0.267 498 V C 0.143 176.193 176.094 -0.074 0.000 1.040 498 V CA -0.609 61.630 62.300 -0.100 0.000 0.866 498 V CB 1.049 32.827 31.823 -0.075 0.000 1.019 498 V HN 0.585 nan 8.190 nan 0.000 0.468 499 V N 8.787 128.672 119.914 -0.048 0.000 2.508 499 V HA 0.206 4.325 4.120 -0.001 0.000 0.281 499 V C -1.561 174.538 176.094 0.009 0.000 1.041 499 V CA -1.484 60.816 62.300 -0.000 0.000 1.016 499 V CB 0.958 32.813 31.823 0.052 0.000 0.984 499 V HN 0.731 nan 8.190 nan 0.000 0.478 500 P HA 0.058 nan 4.420 nan 0.000 0.264 500 P C -0.239 177.122 177.300 0.102 0.000 1.193 500 P CA 0.020 63.146 63.100 0.043 0.000 0.763 500 P CB 0.768 32.491 31.700 0.039 0.000 0.810 501 E N 2.343 122.608 120.200 0.109 0.000 2.290 501 E HA 0.099 4.448 4.350 -0.001 0.000 0.277 501 E C -0.456 176.296 176.600 0.253 0.000 1.035 501 E CA -0.758 55.757 56.400 0.193 0.000 0.873 501 E CB 0.180 29.977 29.700 0.161 0.000 1.029 501 E HN 0.283 nan 8.360 nan 0.000 0.419 502 F N 5.520 125.588 119.950 0.196 0.000 2.571 502 F HA -0.011 4.515 4.527 -0.001 0.000 0.390 502 F C -0.010 175.918 175.800 0.213 0.000 1.043 502 F CA 0.176 58.290 58.000 0.190 0.000 1.164 502 F CB 0.105 39.238 39.000 0.222 0.000 1.049 502 F HN 0.224 nan 8.300 nan 0.000 0.552 503 K N 8.050 128.179 120.400 -0.452 0.000 2.323 503 K HA 0.178 4.498 4.320 -0.001 0.000 0.259 503 K C -0.524 175.670 176.600 -0.677 0.000 0.947 503 K CA -0.800 55.238 56.287 -0.415 0.000 0.819 503 K CB 0.973 33.383 32.500 -0.150 0.000 1.109 503 K HN 0.737 nan 8.250 nan 0.000 0.429 504 W N 4.177 125.092 121.300 -0.642 0.000 2.231 504 W HA 0.046 4.705 4.660 -0.001 0.000 0.341 504 W C -0.992 175.399 176.519 -0.214 0.000 1.298 504 W CA 0.838 57.949 57.345 -0.391 0.000 1.266 504 W CB 0.863 30.260 29.460 -0.105 0.000 1.172 504 W HN 0.881 nan 8.180 nan 0.000 0.568 505 S N 1.541 116.202 115.700 -1.731 0.000 2.550 505 S HA 0.217 4.687 4.470 -0.001 0.000 0.270 505 S C 0.533 174.336 174.600 -1.328 0.000 1.145 505 S CA -0.169 57.305 58.200 -1.209 0.000 0.852 505 S CB 1.569 64.230 63.200 -0.898 0.000 1.119 505 S HN 0.541 nan 8.310 nan 0.000 0.465 506 T N -0.758 113.456 114.554 -0.566 0.000 2.881 506 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 506 T C 1.508 175.999 174.700 -0.348 0.000 1.068 506 T CA 1.398 63.352 62.100 -0.243 0.000 1.131 506 T CB -0.557 68.259 68.868 -0.087 0.000 0.871 506 T HN 0.721 nan 8.240 nan 0.000 0.479 507 K N 1.152 121.239 120.400 -0.521 0.000 2.173 507 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 507 K C 1.373 177.732 176.600 -0.402 0.000 1.046 507 K CA 1.787 57.793 56.287 -0.467 0.000 0.929 507 K CB -0.312 31.851 32.500 -0.562 0.000 0.720 507 K HN 0.722 nan 8.250 nan 0.000 0.453 508 H N -0.334 118.492 119.070 -0.407 0.000 2.517 508 H HA 0.155 4.710 4.556 -0.001 0.000 0.282 508 H C -0.135 175.141 175.328 -0.087 0.000 1.023 508 H CA -0.649 55.217 56.048 -0.304 0.000 1.169 508 H CB 0.369 29.907 29.762 -0.372 0.000 1.454 508 H HN 0.191 nan 8.280 nan 0.000 0.556 509 Q N 1.004 120.835 119.800 0.051 0.000 2.352 509 Q HA -0.006 4.333 4.340 -0.001 0.000 0.260 509 Q C -0.620 175.482 176.000 0.170 0.000 0.976 509 Q CA -0.328 55.627 55.803 0.253 0.000 0.881 509 Q CB 0.879 29.764 28.738 0.244 0.000 1.235 509 Q HN 0.446 nan 8.270 nan 0.000 0.419 510 Y N 2.433 122.796 120.300 0.104 0.000 2.721 510 Y HA -0.077 4.472 4.550 -0.001 0.000 0.329 510 Y C -0.081 175.836 175.900 0.029 0.000 1.211 510 Y CA 0.586 58.702 58.100 0.026 0.000 1.512 510 Y CB 0.354 38.843 38.460 0.050 0.000 1.249 510 Y HN 0.416 nan 8.280 nan 0.000 0.549 511 R N 5.277 125.639 120.500 -0.230 0.000 2.265 511 R HA 0.185 4.524 4.340 -0.001 0.000 0.319 511 R C 0.012 176.281 176.300 -0.051 0.000 1.006 511 R CA -0.211 55.816 56.100 -0.121 0.000 0.880 511 R CB 0.686 30.863 30.300 -0.205 0.000 1.077 511 R HN 0.807 nan 8.270 nan 0.000 0.454 512 N N 0.256 119.004 118.700 0.080 0.000 2.273 512 N HA 0.060 4.800 4.740 -0.001 0.000 0.192 512 N C -0.622 174.926 175.510 0.063 0.000 1.132 512 N CA 0.026 53.148 53.050 0.121 0.000 0.887 512 N CB 1.080 39.671 38.487 0.173 0.000 1.048 512 N HN 0.139 nan 8.380 nan 0.000 0.490 513 V N 1.205 121.139 119.914 0.034 0.000 2.555 513 V HA 0.413 4.532 4.120 -0.001 0.000 0.302 513 V C -0.096 175.999 176.094 0.002 0.000 1.038 513 V CA -0.839 61.473 62.300 0.021 0.000 0.887 513 V CB 1.673 33.510 31.823 0.022 0.000 0.991 513 V HN 0.166 nan 8.190 nan 0.000 0.434 514 S N 5.332 121.036 115.700 0.006 0.000 2.690 514 S HA 0.807 5.277 4.470 -0.001 0.000 0.291 514 S C -0.670 173.930 174.600 0.001 0.000 1.138 514 S CA -0.798 57.402 58.200 0.001 0.000 1.013 514 S CB 1.416 64.624 63.200 0.013 0.000 1.053 514 S HN 0.482 nan 8.310 nan 0.000 0.539 515 L N 0.910 122.132 121.223 -0.002 0.000 2.334 515 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 515 L C -2.340 174.534 176.870 0.007 0.000 1.020 515 L CA -2.257 52.582 54.840 -0.001 0.000 0.812 515 L CB 0.991 43.044 42.059 -0.010 0.000 1.264 515 L HN 0.503 nan 8.230 nan 0.000 0.439 516 P HA 0.255 nan 4.420 nan 0.000 0.280 516 P C -1.149 176.160 177.300 0.014 0.000 1.244 516 P CA -0.279 62.830 63.100 0.015 0.000 0.784 516 P CB 1.148 32.857 31.700 0.016 0.000 0.913 517 V N 2.399 122.326 119.914 0.021 0.000 2.448 517 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 517 V C 0.322 176.433 176.094 0.030 0.000 1.025 517 V CA -1.003 61.308 62.300 0.018 0.000 0.859 517 V CB 1.402 33.235 31.823 0.017 0.000 0.988 517 V HN 0.739 nan 8.190 nan 0.000 0.431 518 A N 3.204 126.037 122.820 0.021 0.000 2.445 518 A HA 0.426 4.745 4.320 -0.001 0.000 0.242 518 A C -0.167 177.448 177.584 0.052 0.000 1.075 518 A CA 0.103 52.162 52.037 0.036 0.000 0.777 518 A CB -0.143 18.866 19.000 0.014 0.000 1.013 518 A HN 1.004 nan 8.150 nan 0.000 0.493 519 H N 1.051 120.114 119.070 -0.012 0.000 2.505 519 H HA 0.461 5.017 4.556 -0.001 0.000 0.351 519 H C 0.164 175.481 175.328 -0.018 0.000 1.151 519 H CA 0.247 56.288 56.048 -0.012 0.000 1.339 519 H CB 0.890 30.647 29.762 -0.009 0.000 1.483 519 H HN 0.580 nan 8.280 nan 0.000 0.558 520 S N 2.682 118.195 115.700 -0.311 0.000 2.528 520 S HA 0.136 4.606 4.470 -0.001 0.000 0.277 520 S C -0.559 174.054 174.600 0.022 0.000 1.297 520 S CA -0.264 57.854 58.200 -0.137 0.000 1.052 520 S CB 0.397 63.472 63.200 -0.208 0.000 0.917 520 S HN 0.660 nan 8.310 nan 0.000 0.492 521 D N 0.475 120.880 120.400 0.008 0.000 2.896 521 D HA 0.554 5.193 4.640 -0.001 0.000 0.241 521 D C 0.320 176.612 176.300 -0.012 0.000 1.188 521 D CA -0.646 53.363 54.000 0.015 0.000 0.879 521 D CB 1.215 42.018 40.800 0.004 0.000 1.553 521 D HN 0.354 nan 8.370 nan 0.000 0.515 522 A N 3.864 126.679 122.820 -0.008 0.000 2.066 522 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 522 A C 1.140 178.712 177.584 -0.020 0.000 1.157 522 A CA 0.570 52.598 52.037 -0.014 0.000 0.670 522 A CB -0.247 18.748 19.000 -0.008 0.000 0.804 522 A HN 0.567 nan 8.150 nan 0.000 0.453 523 R N -0.016 120.468 120.500 -0.026 0.000 2.623 523 R HA 0.083 4.422 4.340 -0.001 0.000 0.271 523 R C 1.279 177.553 176.300 -0.043 0.000 1.043 523 R CA 0.332 56.411 56.100 -0.035 0.000 1.083 523 R CB 0.370 30.641 30.300 -0.048 0.000 0.974 523 R HN 0.664 nan 8.270 nan 0.000 0.436 524 Q N 2.116 121.895 119.800 -0.035 0.000 2.008 524 Q HA -0.092 4.248 4.340 -0.001 0.000 0.196 524 Q C -0.207 175.764 176.000 -0.049 0.000 0.973 524 Q CA 1.127 56.911 55.803 -0.032 0.000 0.826 524 Q CB 0.266 28.995 28.738 -0.016 0.000 0.894 524 Q HN 0.462 nan 8.270 nan 0.000 0.439 525 N N 0.656 119.327 118.700 -0.049 0.000 2.515 525 N HA 0.135 4.874 4.740 -0.001 0.000 0.279 525 N C -1.989 173.419 175.510 -0.170 0.000 1.164 525 N CA -1.472 51.536 53.050 -0.070 0.000 0.982 525 N CB 0.972 39.451 38.487 -0.012 0.000 1.170 525 N HN 0.074 nan 8.380 nan 0.000 0.474 526 P HA 0.072 nan 4.420 nan 0.000 0.215 526 P C -0.704 176.103 177.300 -0.822 0.000 1.157 526 P CA 1.287 63.972 63.100 -0.691 0.000 0.859 526 P CB 0.289 31.388 31.700 -1.003 0.000 0.786 527 F N -2.229 117.601 119.950 -0.199 0.000 2.643 527 F HA 0.364 4.891 4.527 -0.001 0.000 0.314 527 F C 0.154 175.710 175.800 -0.407 0.000 1.096 527 F CA -1.320 56.503 58.000 -0.295 0.000 0.953 527 F CB 0.602 39.370 39.000 -0.387 0.000 1.345 527 F HN -0.373 nan 8.300 nan 0.000 0.468 528 D N 0.598 120.925 120.400 -0.123 0.000 2.264 528 D HA 0.398 5.038 4.640 -0.001 0.000 0.249 528 D C -0.980 175.169 176.300 -0.252 0.000 1.070 528 D CA 0.367 54.290 54.000 -0.127 0.000 0.912 528 D CB 1.330 42.111 40.800 -0.033 0.000 1.193 528 D HN 0.124 nan 8.370 nan 0.000 0.427 529 F N 0.000 119.989 119.950 0.065 0.000 2.286 529 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 529 F CA 0.000 58.027 58.000 0.044 0.000 1.383 529 F CB 0.000 39.028 39.000 0.046 0.000 1.145 529 F HN 0.000 nan 8.300 nan 0.000 0.574