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 1prg_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 2.482 118.179 115.700 -0.004 0.000 2.474 208 S HA -0.085 4.385 4.470 -0.001 0.000 0.235 208 S C 1.840 176.440 174.600 0.000 0.000 0.997 208 S CA 0.811 59.007 58.200 -0.006 0.000 0.949 208 S CB -0.049 63.144 63.200 -0.011 0.000 0.766 208 S HN 0.560 nan 8.310 nan 0.000 0.517 209 A N 2.469 125.290 122.820 0.003 0.000 1.902 209 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 209 A C 2.000 179.592 177.584 0.013 0.000 1.181 209 A CA 1.557 53.599 52.037 0.008 0.000 0.623 209 A CB -0.675 18.329 19.000 0.007 0.000 0.818 209 A HN 0.481 nan 8.150 nan 0.000 0.443 210 D N -0.191 120.215 120.400 0.011 0.000 2.224 210 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 210 D C 1.828 178.141 176.300 0.021 0.000 0.965 210 D CA 0.727 54.735 54.000 0.013 0.000 0.852 210 D CB -0.070 40.735 40.800 0.008 0.000 0.947 210 D HN 0.459 nan 8.370 nan 0.000 0.494 211 L N 0.343 121.577 121.223 0.018 0.000 2.313 211 L HA -0.004 4.336 4.340 -0.001 0.000 0.214 211 L C 2.295 179.185 176.870 0.033 0.000 1.119 211 L CA 0.412 55.266 54.840 0.023 0.000 0.809 211 L CB -0.021 42.042 42.059 0.007 0.000 0.933 211 L HN -0.166 nan 8.230 nan 0.000 0.449 212 R N 0.366 120.883 120.500 0.028 0.000 2.153 212 R HA 0.070 4.410 4.340 -0.001 0.000 0.218 212 R C 2.238 178.572 176.300 0.058 0.000 1.072 212 R CA 1.131 57.252 56.100 0.035 0.000 0.990 212 R CB -0.683 29.631 30.300 0.023 0.000 0.889 212 R HN 0.265 nan 8.270 nan 0.000 0.452 213 A N 0.991 123.844 122.820 0.056 0.000 1.929 213 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 213 A C 2.103 179.753 177.584 0.109 0.000 1.176 213 A CA 0.799 52.879 52.037 0.072 0.000 0.628 213 A CB -0.356 18.670 19.000 0.045 0.000 0.816 213 A HN 0.188 nan 8.150 nan 0.000 0.444 214 L N -0.200 121.081 121.223 0.097 0.000 2.056 214 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 214 L C 2.631 179.610 176.870 0.181 0.000 1.078 214 L CA 2.047 56.969 54.840 0.137 0.000 0.749 214 L CB -0.837 41.280 42.059 0.096 0.000 0.901 214 L HN 0.324 nan 8.230 nan 0.000 0.433 215 A N -0.716 122.183 122.820 0.132 0.000 1.902 215 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 215 A C 2.264 179.950 177.584 0.170 0.000 1.181 215 A CA 1.910 54.025 52.037 0.129 0.000 0.623 215 A CB -0.492 18.554 19.000 0.075 0.000 0.818 215 A HN 0.382 nan 8.150 nan 0.000 0.443 216 K N -0.863 119.638 120.400 0.168 0.000 2.057 216 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 216 K C 1.927 178.654 176.600 0.211 0.000 1.050 216 K CA 1.687 58.093 56.287 0.198 0.000 0.935 216 K CB -0.635 31.957 32.500 0.153 0.000 0.715 216 K HN 0.765 nan 8.250 nan 0.000 0.439 217 H N 0.471 119.612 119.070 0.118 0.000 2.290 217 H HA -0.052 4.504 4.556 -0.001 0.000 0.298 217 H C 1.621 177.031 175.328 0.137 0.000 1.087 217 H CA 2.044 58.151 56.048 0.098 0.000 1.291 217 H CB -0.298 29.503 29.762 0.065 0.000 1.369 217 H HN 0.067 nan 8.280 nan 0.000 0.492 218 L N -0.976 120.254 121.223 0.012 0.000 2.046 218 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 218 L C 2.362 179.378 176.870 0.243 0.000 1.077 218 L CA 1.494 56.373 54.840 0.065 0.000 0.747 218 L CB -0.698 41.488 42.059 0.212 0.000 0.896 218 L HN 0.328 nan 8.230 nan 0.000 0.432 219 Y N 1.204 121.561 120.300 0.094 0.000 2.224 219 Y HA -0.297 4.253 4.550 -0.000 0.000 0.289 219 Y C 2.233 178.227 175.900 0.157 0.000 1.146 219 Y CA 1.712 59.871 58.100 0.098 0.000 1.182 219 Y CB -0.426 38.062 38.460 0.046 0.000 0.983 219 Y HN 0.273 nan 8.280 nan 0.000 0.524 220 D N -0.995 119.393 120.400 -0.019 0.000 2.117 220 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 220 D C 2.121 178.379 176.300 -0.071 0.000 0.987 220 D CA 1.893 55.829 54.000 -0.107 0.000 0.829 220 D CB -0.075 40.711 40.800 -0.024 0.000 0.961 220 D HN 0.324 nan 8.370 nan 0.000 0.460 221 S N -1.185 114.496 115.700 -0.032 0.000 2.368 221 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 221 S C 1.668 176.378 174.600 0.183 0.000 1.029 221 S CA 0.762 58.977 58.200 0.025 0.000 0.988 221 S CB -0.620 62.540 63.200 -0.067 0.000 0.838 221 S HN 0.452 nan 8.310 nan 0.000 0.462 222 Y N 2.572 122.980 120.300 0.179 0.000 2.128 222 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 222 Y C 1.953 177.875 175.900 0.036 0.000 1.154 222 Y CA 1.470 59.627 58.100 0.095 0.000 1.149 222 Y CB -0.327 38.192 38.460 0.100 0.000 0.976 222 Y HN 0.118 nan 8.280 nan 0.000 0.505 223 I N 0.770 121.378 120.570 0.062 0.000 2.286 223 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 223 I C 2.033 178.079 176.117 -0.118 0.000 1.115 223 I CA 1.638 62.894 61.300 -0.073 0.000 1.392 223 I CB -1.168 36.729 38.000 -0.172 0.000 1.065 223 I HN 0.344 nan 8.210 nan 0.000 0.418 224 K N 0.146 120.478 120.400 -0.112 0.000 2.288 224 K HA -0.001 4.318 4.320 -0.001 0.000 0.201 224 K C 2.017 178.495 176.600 -0.202 0.000 1.048 224 K CA 0.933 57.146 56.287 -0.123 0.000 0.956 224 K CB 0.041 32.489 32.500 -0.087 0.000 0.746 224 K HN 0.138 nan 8.250 nan 0.000 0.461 225 S N -0.094 115.401 115.700 -0.341 0.000 2.502 225 S HA 0.170 4.639 4.470 -0.001 0.000 0.215 225 S C -0.274 173.785 174.600 -0.901 0.000 1.009 225 S CA 0.036 57.863 58.200 -0.623 0.000 0.908 225 S CB 0.280 63.012 63.200 -0.779 0.000 0.801 225 S HN 0.053 nan 8.310 nan 0.000 0.505 226 F N 1.320 121.084 119.950 -0.309 0.000 2.434 226 F HA 0.422 4.948 4.527 -0.001 0.000 0.355 226 F C -2.116 173.544 175.800 -0.233 0.000 1.115 226 F CA -2.404 55.400 58.000 -0.327 0.000 1.010 226 F CB 1.157 39.821 39.000 -0.560 0.000 1.234 226 F HN -0.119 nan 8.300 nan 0.000 0.439 227 P HA -0.149 nan 4.420 nan 0.000 0.216 227 P C 0.029 177.342 177.300 0.022 0.000 1.150 227 P CA 0.996 64.093 63.100 -0.005 0.000 0.837 227 P CB 0.397 32.098 31.700 0.002 0.000 0.786 228 L N 0.613 121.859 121.223 0.038 0.000 2.313 228 L HA 0.315 4.655 4.340 -0.001 0.000 0.273 228 L C 0.178 177.074 176.870 0.044 0.000 1.028 228 L CA -0.733 54.136 54.840 0.048 0.000 0.871 228 L CB -0.177 41.918 42.059 0.060 0.000 1.242 228 L HN -0.117 nan 8.230 nan 0.000 0.434 229 T N 0.091 114.685 114.554 0.067 0.000 2.828 229 T HA 0.175 4.524 4.350 -0.001 0.000 0.290 229 T C 1.107 175.887 174.700 0.133 0.000 1.019 229 T CA -0.240 61.933 62.100 0.122 0.000 1.031 229 T CB 0.898 69.877 68.868 0.186 0.000 1.001 229 T HN 0.667 nan 8.240 nan 0.000 0.531 230 K N 0.646 121.150 120.400 0.173 0.000 2.097 230 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 230 K C 2.374 179.046 176.600 0.119 0.000 1.049 230 K CA 1.205 57.577 56.287 0.141 0.000 0.933 230 K CB -0.797 31.794 32.500 0.151 0.000 0.717 230 K HN 0.753 nan 8.250 nan 0.000 0.442 231 A N 1.507 124.406 122.820 0.132 0.000 1.933 231 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 231 A C 2.023 179.659 177.584 0.087 0.000 1.175 231 A CA 1.757 53.857 52.037 0.104 0.000 0.628 231 A CB -0.396 18.675 19.000 0.119 0.000 0.814 231 A HN 0.388 nan 8.150 nan 0.000 0.444 232 K N -0.461 119.994 120.400 0.093 0.000 2.167 232 K HA 0.074 4.394 4.320 -0.001 0.000 0.203 232 K C 2.093 178.738 176.600 0.075 0.000 1.052 232 K CA 0.971 57.304 56.287 0.076 0.000 0.956 232 K CB -0.277 32.267 32.500 0.074 0.000 0.735 232 K HN 0.337 nan 8.250 nan 0.000 0.451 233 A N 1.734 124.606 122.820 0.087 0.000 1.877 233 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 233 A C 1.992 179.624 177.584 0.079 0.000 1.186 233 A CA 1.188 53.280 52.037 0.093 0.000 0.620 233 A CB -0.391 18.672 19.000 0.105 0.000 0.822 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 R N 0.020 120.564 120.500 0.073 0.000 2.092 234 R HA 0.017 4.356 4.340 -0.001 0.000 0.231 234 R C 2.281 178.602 176.300 0.036 0.000 1.119 234 R CA 1.359 57.492 56.100 0.054 0.000 0.970 234 R CB -1.618 28.713 30.300 0.050 0.000 0.864 234 R HN 0.520 nan 8.270 nan 0.000 0.440 235 A N 1.194 124.038 122.820 0.040 0.000 1.933 235 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 235 A C 2.311 179.907 177.584 0.020 0.000 1.175 235 A CA 1.180 53.234 52.037 0.029 0.000 0.628 235 A CB -0.456 18.566 19.000 0.035 0.000 0.814 235 A HN 0.203 nan 8.150 nan 0.000 0.444 236 I N -0.623 119.965 120.570 0.030 0.000 2.286 236 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 236 I C 2.223 178.330 176.117 -0.016 0.000 1.104 236 I CA 0.912 62.225 61.300 0.021 0.000 1.397 236 I CB -0.255 37.775 38.000 0.051 0.000 1.072 236 I HN 0.264 nan 8.210 nan 0.000 0.417 237 L N 0.296 121.511 121.223 -0.014 0.000 2.217 237 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 237 L C 1.339 178.159 176.870 -0.083 0.000 1.107 237 L CA 0.938 55.732 54.840 -0.076 0.000 0.783 237 L CB -0.692 41.358 42.059 -0.015 0.000 0.919 237 L HN 0.353 nan 8.230 nan 0.000 0.442 238 T N -2.270 112.261 114.554 -0.038 0.000 3.945 238 T HA 0.229 4.579 4.350 -0.001 0.000 0.306 238 T C 1.505 176.182 174.700 -0.037 0.000 1.475 238 T CA -0.017 62.062 62.100 -0.035 0.000 1.177 238 T CB 0.397 69.257 68.868 -0.013 0.000 1.272 238 T HN 0.315 nan 8.240 nan 0.000 0.930 239 G N 2.833 111.597 108.800 -0.060 0.000 3.357 239 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.222 239 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.222 239 G C 1.599 176.481 174.900 -0.030 0.000 1.070 239 G CA 0.535 45.604 45.100 -0.052 0.000 0.675 239 G HN 0.522 nan 8.290 nan 0.000 0.672 240 K N 0.226 120.611 120.400 -0.024 0.000 2.057 240 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 240 K C 1.297 177.892 176.600 -0.009 0.000 1.049 240 K CA 0.746 57.024 56.287 -0.015 0.000 0.931 240 K CB -0.901 31.591 32.500 -0.012 0.000 0.714 240 K HN 0.216 nan 8.250 nan 0.000 0.440 241 T N 2.924 117.474 114.554 -0.007 0.000 3.474 241 T HA 0.088 4.437 4.350 -0.001 0.000 0.270 241 T C -0.086 174.615 174.700 0.002 0.000 1.079 241 T CA 0.238 62.339 62.100 0.001 0.000 1.110 241 T CB -0.192 68.680 68.868 0.006 0.000 1.087 241 T HN 0.007 nan 8.240 nan 0.000 0.784 242 T N 2.964 117.519 114.554 0.002 0.000 3.465 242 T HA 0.141 4.491 4.350 -0.001 0.000 0.323 242 T C 0.649 175.355 174.700 0.010 0.000 1.774 242 T CA -0.525 61.578 62.100 0.004 0.000 1.348 242 T CB 0.132 69.001 68.868 0.001 0.000 1.147 242 T HN 0.426 nan 8.240 nan 0.000 0.778 243 D N 1.775 122.183 120.400 0.013 0.000 2.366 243 D HA 0.090 4.730 4.640 -0.001 0.000 0.205 243 D C 0.695 177.007 176.300 0.019 0.000 1.022 243 D CA 0.454 54.464 54.000 0.015 0.000 0.868 243 D CB 0.699 41.509 40.800 0.017 0.000 0.953 243 D HN 0.373 nan 8.370 nan 0.000 0.514 244 K N 0.683 121.097 120.400 0.023 0.000 2.372 244 K HA 0.107 4.427 4.320 -0.001 0.000 0.354 244 K C -1.634 174.988 176.600 0.036 0.000 1.394 244 K CA -0.129 56.176 56.287 0.030 0.000 1.138 244 K CB 0.717 33.236 32.500 0.032 0.000 1.399 244 K HN -0.262 nan 8.250 nan 0.000 0.480 245 S N 3.777 119.501 115.700 0.039 0.000 2.617 245 S HA 0.571 5.040 4.470 -0.001 0.000 0.283 245 S C -2.270 172.376 174.600 0.076 0.000 1.189 245 S CA -1.024 57.201 58.200 0.041 0.000 1.036 245 S CB 1.209 64.425 63.200 0.026 0.000 1.014 245 S HN 0.551 nan 8.310 nan 0.000 0.522 246 P HA 0.295 nan 4.420 nan 0.000 0.277 246 P C -1.052 176.367 177.300 0.199 0.000 1.240 246 P CA -0.417 62.776 63.100 0.155 0.000 0.798 246 P CB 0.438 32.239 31.700 0.168 0.000 0.979 247 F N 2.454 122.459 119.950 0.091 0.000 2.396 247 F HA 0.269 4.796 4.527 -0.001 0.000 0.343 247 F C -0.400 175.496 175.800 0.160 0.000 1.104 247 F CA -0.494 57.554 58.000 0.080 0.000 1.161 247 F CB 0.901 39.907 39.000 0.009 0.000 1.146 247 F HN 0.014 nan 8.300 nan 0.000 0.522 248 V N 7.342 126.980 119.914 -0.460 0.000 2.370 248 V HA 0.279 4.398 4.120 -0.001 0.000 0.279 248 V C -0.026 175.925 176.094 -0.238 0.000 1.029 248 V CA -0.767 61.456 62.300 -0.129 0.000 0.870 248 V CB 1.150 33.002 31.823 0.048 0.000 0.984 248 V HN 0.428 nan 8.190 nan 0.000 0.451 249 I N 6.982 127.527 120.570 -0.042 0.000 2.307 249 I HA 0.270 4.440 4.170 -0.001 0.000 0.289 249 I C 0.188 176.193 176.117 -0.185 0.000 1.021 249 I CA -0.051 61.139 61.300 -0.183 0.000 1.224 249 I CB 0.670 38.640 38.000 -0.050 0.000 1.376 249 I HN 0.896 nan 8.210 nan 0.000 0.470 250 Y N 3.810 123.930 120.300 -0.300 0.000 2.563 250 Y HA 0.427 4.977 4.550 -0.001 0.000 0.250 250 Y C -0.241 175.505 175.900 -0.257 0.000 1.126 250 Y CA -0.872 57.118 58.100 -0.184 0.000 1.231 250 Y CB 0.387 38.803 38.460 -0.072 0.000 1.288 250 Y HN 0.500 nan 8.280 nan 0.000 0.537 251 D N -1.424 118.409 120.400 -0.946 0.000 2.725 251 D HA 0.065 4.704 4.640 -0.001 0.000 0.292 251 D C 0.406 176.297 176.300 -0.682 0.000 1.288 251 D CA -0.531 53.102 54.000 -0.612 0.000 0.784 251 D CB 0.408 41.024 40.800 -0.307 0.000 1.308 251 D HN -0.081 nan 8.370 nan 0.000 0.429 252 M N 0.468 119.932 119.600 -0.227 0.000 2.202 252 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 252 M C 1.552 177.761 176.300 -0.152 0.000 1.063 252 M CA 1.571 56.812 55.300 -0.099 0.000 1.097 252 M CB -1.719 30.904 32.600 0.038 0.000 1.382 252 M HN 0.549 nan 8.290 nan 0.000 0.413 253 N N 0.229 118.812 118.700 -0.195 0.000 2.171 253 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 253 N C 1.562 176.956 175.510 -0.194 0.000 1.021 253 N CA 1.529 54.489 53.050 -0.150 0.000 0.854 253 N CB 0.069 38.486 38.487 -0.116 0.000 0.994 253 N HN 0.182 nan 8.380 nan 0.000 0.426 254 S N 0.159 115.609 115.700 -0.417 0.000 2.383 254 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 254 S C 1.697 176.215 174.600 -0.136 0.000 1.026 254 S CA 0.604 58.578 58.200 -0.378 0.000 0.981 254 S CB -0.356 62.324 63.200 -0.867 0.000 0.818 254 S HN 0.354 nan 8.310 nan 0.000 0.472 255 L N 1.768 122.842 121.223 -0.249 0.000 2.046 255 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 255 L C 2.174 179.079 176.870 0.059 0.000 1.077 255 L CA 1.694 56.497 54.840 -0.062 0.000 0.747 255 L CB -0.685 41.313 42.059 -0.102 0.000 0.896 255 L HN 0.322 nan 8.230 nan 0.000 0.432 256 M N -1.439 118.165 119.600 0.007 0.000 2.065 256 M HA -0.255 4.224 4.480 -0.001 0.000 0.259 256 M C 1.799 178.117 176.300 0.029 0.000 1.069 256 M CA 1.980 57.297 55.300 0.028 0.000 1.110 256 M CB -0.049 32.553 32.600 0.003 0.000 1.328 256 M HN 0.275 nan 8.290 nan 0.000 0.405 257 M N -0.388 119.232 119.600 0.034 0.000 2.619 257 M HA 0.068 4.548 4.480 -0.001 0.000 0.251 257 M C 1.953 178.195 176.300 -0.098 0.000 1.106 257 M CA 0.780 56.076 55.300 -0.008 0.000 1.086 257 M CB -1.615 31.015 32.600 0.050 0.000 1.465 257 M HN 0.446 nan 8.290 nan 0.000 0.506 258 G N 0.483 109.328 108.800 0.075 0.000 2.615 258 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.213 258 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.213 258 G C 1.418 176.099 174.900 -0.366 0.000 1.135 258 G CA 0.531 45.645 45.100 0.022 0.000 0.772 258 G HN 0.546 nan 8.290 nan 0.000 0.542 259 E N -0.758 119.298 120.200 -0.241 0.000 2.399 259 E HA 0.001 4.351 4.350 -0.001 0.000 0.205 259 E C 1.562 178.014 176.600 -0.247 0.000 0.906 259 E CA -0.023 56.233 56.400 -0.240 0.000 0.998 259 E CB 0.162 29.846 29.700 -0.027 0.000 1.002 259 E HN 0.187 nan 8.360 nan 0.000 0.501 260 D N 2.349 122.603 120.400 -0.243 0.000 2.149 260 D HA -0.226 4.414 4.640 -0.001 0.000 0.194 260 D C 1.854 178.000 176.300 -0.256 0.000 1.001 260 D CA 1.596 55.469 54.000 -0.213 0.000 0.849 260 D CB 0.291 40.970 40.800 -0.201 0.000 0.939 260 D HN 0.093 nan 8.370 nan 0.000 0.449 261 K N -0.093 120.070 120.400 -0.396 0.000 2.240 261 K HA 0.102 4.422 4.320 -0.001 0.000 0.202 261 K C 1.130 177.526 176.600 -0.339 0.000 1.053 261 K CA 0.096 56.167 56.287 -0.359 0.000 0.973 261 K CB -0.179 32.052 32.500 -0.449 0.000 0.924 261 K HN 0.189 nan 8.250 nan 0.000 0.477 262 I N 3.130 123.410 120.570 -0.483 0.000 2.365 262 I HA 0.160 4.329 4.170 -0.001 0.000 0.291 262 I C 0.353 176.188 176.117 -0.470 0.000 1.004 262 I CA -0.762 60.239 61.300 -0.498 0.000 1.311 262 I CB 1.426 38.971 38.000 -0.759 0.000 1.401 262 I HN 0.093 nan 8.210 nan 0.000 0.491 263 K N 6.739 127.012 120.400 -0.212 0.000 2.245 263 K HA 0.124 4.443 4.320 -0.001 0.000 0.281 263 K C -1.451 175.280 176.600 0.219 0.000 1.079 263 K CA 0.150 56.415 56.287 -0.036 0.000 1.000 263 K CB 0.080 32.586 32.500 0.009 0.000 1.038 263 K HN 0.308 nan 8.250 nan 0.000 0.430 264 F N 4.194 124.127 119.950 -0.029 0.000 2.443 264 F HA 0.250 4.776 4.527 -0.001 0.000 0.369 264 F C 0.075 175.840 175.800 -0.060 0.000 1.090 264 F CA -1.454 56.543 58.000 -0.005 0.000 1.129 264 F CB 1.384 40.416 39.000 0.055 0.000 1.367 264 F HN 0.310 nan 8.300 nan 0.000 0.465 265 K N 4.048 124.436 120.400 -0.019 0.000 2.408 265 K HA 0.115 4.434 4.320 -0.001 0.000 0.231 265 K C -0.510 175.814 176.600 -0.461 0.000 1.261 265 K CA 0.302 56.468 56.287 -0.202 0.000 1.193 265 K CB -0.369 31.973 32.500 -0.264 0.000 1.431 265 K HN 0.468 nan 8.250 nan 0.000 0.243 266 H N 0.220 119.304 119.070 0.024 0.000 3.079 266 H HA 0.174 4.729 4.556 -0.001 0.000 0.356 266 H C 0.101 175.447 175.328 0.031 0.000 1.221 266 H CA -1.008 55.043 56.048 0.005 0.000 1.185 266 H CB 1.120 30.865 29.762 -0.027 0.000 1.882 266 H HN 0.183 nan 8.280 nan 0.000 0.543 267 I N 2.653 123.319 120.570 0.160 0.000 3.353 267 I HA -0.249 3.920 4.170 -0.001 0.000 0.323 267 I C 1.254 177.427 176.117 0.092 0.000 1.254 267 I CA 0.689 62.044 61.300 0.092 0.000 1.395 267 I CB -0.116 37.922 38.000 0.065 0.000 1.387 267 I HN 0.593 nan 8.210 nan 0.000 0.504 268 T N 6.876 121.474 114.554 0.073 0.000 2.698 268 T HA -0.007 4.343 4.350 -0.001 0.000 0.260 268 T C -0.836 173.891 174.700 0.045 0.000 1.044 268 T CA 0.564 62.704 62.100 0.065 0.000 1.149 268 T CB -0.721 68.170 68.868 0.038 0.000 0.864 268 T HN 0.550 nan 8.240 nan 0.000 0.419 269 P HA 0.037 nan 4.420 nan 0.000 0.321 269 P C 0.524 177.838 177.300 0.023 0.000 1.338 269 P CA -0.423 62.690 63.100 0.022 0.000 0.764 269 P CB 0.047 31.756 31.700 0.016 0.000 1.641 270 L N 0.725 121.958 121.223 0.016 0.000 2.613 270 L HA -0.171 4.169 4.340 -0.001 0.000 0.304 270 L C 1.209 178.088 176.870 0.014 0.000 1.266 270 L CA 1.223 56.071 54.840 0.014 0.000 0.868 270 L CB 0.122 42.187 42.059 0.010 0.000 1.111 270 L HN 0.530 nan 8.230 nan 0.000 0.515 271 Q N 2.072 121.878 119.800 0.010 0.000 2.532 271 Q HA 0.123 4.463 4.340 -0.001 0.000 0.247 271 Q C 1.189 177.180 176.000 -0.014 0.000 0.872 271 Q CA -0.087 55.717 55.803 0.001 0.000 0.963 271 Q CB -0.142 28.600 28.738 0.007 0.000 1.159 271 Q HN 0.594 nan 8.270 nan 0.000 0.598 272 E N 1.589 121.783 120.200 -0.012 0.000 1.963 272 E HA -0.192 4.158 4.350 -0.001 0.000 0.215 272 E C 1.823 178.412 176.600 -0.018 0.000 0.993 272 E CA 1.426 57.815 56.400 -0.019 0.000 0.880 272 E CB -0.499 29.195 29.700 -0.010 0.000 0.811 272 E HN 0.352 nan 8.360 nan 0.000 0.539 273 Q N 0.227 120.022 119.800 -0.009 0.000 2.576 273 Q HA -0.031 4.308 4.340 -0.001 0.000 0.218 273 Q C 0.143 176.139 176.000 -0.006 0.000 0.983 273 Q CA 0.490 56.288 55.803 -0.007 0.000 0.920 273 Q CB -0.035 28.701 28.738 -0.003 0.000 0.973 273 Q HN 0.028 nan 8.270 nan 0.000 0.528 274 S N 0.724 116.420 115.700 -0.007 0.000 2.130 274 S HA 0.210 4.680 4.470 -0.001 0.000 0.165 274 S C -0.482 174.114 174.600 -0.007 0.000 1.677 274 S CA -0.571 57.628 58.200 -0.002 0.000 1.227 274 S CB 0.657 63.860 63.200 0.004 0.000 1.115 274 S HN 0.229 nan 8.310 nan 0.000 0.452 275 K N 2.904 123.295 120.400 -0.016 0.000 5.728 275 K HA -0.186 4.133 4.320 -0.001 0.000 0.427 275 K C 0.293 176.862 176.600 -0.051 0.000 1.056 275 K CA 0.381 56.650 56.287 -0.029 0.000 1.274 275 K CB -0.594 31.901 32.500 -0.008 0.000 1.831 275 K HN 0.832 nan 8.250 nan 0.000 0.384 276 E N 1.091 121.244 120.200 -0.078 0.000 2.485 276 E HA -0.075 4.274 4.350 -0.001 0.000 0.266 276 E C 0.935 177.461 176.600 -0.124 0.000 1.090 276 E CA 0.150 56.491 56.400 -0.097 0.000 0.987 276 E CB 0.876 30.497 29.700 -0.131 0.000 0.974 276 E HN 0.248 nan 8.360 nan 0.000 0.455 277 V N 2.872 122.733 119.914 -0.088 0.000 2.332 277 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 277 V C 2.217 178.215 176.094 -0.159 0.000 1.055 277 V CA 2.796 65.055 62.300 -0.067 0.000 1.038 277 V CB -0.971 30.870 31.823 0.030 0.000 0.651 277 V HN 0.856 nan 8.190 nan 0.000 0.450 278 A N 0.325 122.990 122.820 -0.259 0.000 1.892 278 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 278 A C 2.152 179.339 177.584 -0.662 0.000 1.188 278 A CA 2.295 54.063 52.037 -0.449 0.000 0.631 278 A CB -0.609 18.036 19.000 -0.591 0.000 0.822 278 A HN 0.544 nan 8.150 nan 0.000 0.447 279 I N -0.722 119.456 120.570 -0.654 0.000 2.202 279 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 279 I C 2.601 178.620 176.117 -0.164 0.000 1.091 279 I CA 1.610 62.631 61.300 -0.465 0.000 1.368 279 I CB -1.410 36.417 38.000 -0.289 0.000 1.058 279 I HN 0.319 nan 8.210 nan 0.000 0.410 280 R N 0.671 121.061 120.500 -0.184 0.000 2.083 280 R HA -0.121 4.219 4.340 -0.001 0.000 0.237 280 R C 2.370 178.520 176.300 -0.250 0.000 1.137 280 R CA 1.394 57.351 56.100 -0.238 0.000 0.951 280 R CB -0.352 29.804 30.300 -0.240 0.000 0.851 280 R HN 0.306 nan 8.270 nan 0.000 0.434 281 I N -0.271 120.209 120.570 -0.150 0.000 2.208 281 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 281 I C 2.100 178.200 176.117 -0.028 0.000 1.097 281 I CA 1.243 62.490 61.300 -0.089 0.000 1.363 281 I CB -0.335 37.646 38.000 -0.030 0.000 1.051 281 I HN 0.117 nan 8.210 nan 0.000 0.413 282 F N 1.930 121.829 119.950 -0.086 0.000 2.046 282 F HA -0.290 4.236 4.527 -0.001 0.000 0.297 282 F C 2.691 178.484 175.800 -0.011 0.000 1.123 282 F CA 1.877 59.873 58.000 -0.008 0.000 1.199 282 F CB -0.479 38.604 39.000 0.139 0.000 0.972 282 F HN 0.049 nan 8.300 nan 0.000 0.474 283 Q N -0.251 119.575 119.800 0.043 0.000 2.226 283 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 283 Q C 2.446 178.415 176.000 -0.052 0.000 0.975 283 Q CA 1.050 56.848 55.803 -0.009 0.000 0.866 283 Q CB -0.718 28.065 28.738 0.076 0.000 0.915 283 Q HN 0.631 nan 8.270 nan 0.000 0.440 284 G N 0.429 109.150 108.800 -0.132 0.000 2.402 284 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 284 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 284 G C 1.443 176.333 174.900 -0.018 0.000 1.162 284 G CA 0.877 45.920 45.100 -0.095 0.000 0.777 284 G HN 0.375 nan 8.290 nan 0.000 0.539 285 C N -0.198 119.038 119.300 -0.107 0.000 2.457 285 C HA 0.034 4.493 4.460 -0.001 0.000 0.278 285 C C 2.706 177.621 174.990 -0.124 0.000 1.309 285 C CA 0.867 59.825 59.018 -0.099 0.000 1.735 285 C CB -0.762 26.898 27.740 -0.133 0.000 1.992 285 C HN 0.607 nan 8.230 nan 0.000 0.493 286 Q N 0.173 119.829 119.800 -0.241 0.000 2.014 286 Q HA -0.281 4.058 4.340 -0.001 0.000 0.207 286 Q C 2.059 178.033 176.000 -0.043 0.000 0.993 286 Q CA 2.177 57.868 55.803 -0.186 0.000 0.850 286 Q CB -0.391 28.237 28.738 -0.184 0.000 0.916 286 Q HN 0.675 nan 8.270 nan 0.000 0.417 287 F N 1.546 121.444 119.950 -0.085 0.000 2.171 287 F HA -0.200 4.327 4.527 -0.001 0.000 0.300 287 F C 2.400 178.153 175.800 -0.079 0.000 1.090 287 F CA 1.766 59.737 58.000 -0.048 0.000 1.293 287 F CB -0.299 38.710 39.000 0.014 0.000 1.013 287 F HN 0.046 nan 8.300 nan 0.000 0.486 288 R N 0.694 121.267 120.500 0.120 0.000 2.120 288 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 288 R C 1.914 178.126 176.300 -0.145 0.000 1.123 288 R CA 1.873 57.984 56.100 0.018 0.000 0.975 288 R CB -1.115 29.230 30.300 0.074 0.000 0.866 288 R HN 0.352 nan 8.270 nan 0.000 0.446 289 S N 0.734 116.339 115.700 -0.157 0.000 2.368 289 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 289 S C 1.952 176.370 174.600 -0.303 0.000 1.030 289 S CA 1.207 59.287 58.200 -0.200 0.000 0.999 289 S CB -0.451 62.664 63.200 -0.141 0.000 0.844 289 S HN 0.273 nan 8.310 nan 0.000 0.459 290 V N 2.026 121.702 119.914 -0.397 0.000 2.427 290 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 290 V C 2.374 178.203 176.094 -0.443 0.000 1.051 290 V CA 2.286 64.285 62.300 -0.502 0.000 1.048 290 V CB -0.489 30.873 31.823 -0.768 0.000 0.666 290 V HN 0.604 nan 8.190 nan 0.000 0.456 291 E N 0.160 120.072 120.200 -0.481 0.000 2.070 291 E HA -0.256 4.093 4.350 -0.001 0.000 0.197 291 E C 2.127 178.598 176.600 -0.215 0.000 1.004 291 E CA 1.848 58.035 56.400 -0.355 0.000 0.805 291 E CB -0.429 29.086 29.700 -0.308 0.000 0.744 291 E HN 0.667 nan 8.360 nan 0.000 0.451 292 A N 0.611 123.318 122.820 -0.188 0.000 1.930 292 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 292 A C 2.426 179.929 177.584 -0.136 0.000 1.175 292 A CA 1.377 53.345 52.037 -0.114 0.000 0.627 292 A CB -0.589 18.328 19.000 -0.137 0.000 0.815 292 A HN 0.246 nan 8.150 nan 0.000 0.443 293 V N -0.086 119.689 119.914 -0.230 0.000 2.490 293 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 293 V C 2.696 178.684 176.094 -0.176 0.000 1.061 293 V CA 2.330 64.487 62.300 -0.238 0.000 1.064 293 V CB -0.652 30.985 31.823 -0.310 0.000 0.670 293 V HN 0.728 nan 8.190 nan 0.000 0.461 294 Q N 0.271 119.963 119.800 -0.180 0.000 2.187 294 Q HA -0.137 4.203 4.340 -0.001 0.000 0.199 294 Q C 2.034 177.949 176.000 -0.142 0.000 0.957 294 Q CA 1.595 57.308 55.803 -0.151 0.000 0.857 294 Q CB -0.127 28.518 28.738 -0.156 0.000 0.929 294 Q HN 0.724 nan 8.270 nan 0.000 0.453 295 E N -0.244 119.872 120.200 -0.140 0.000 2.072 295 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 295 E C 1.958 178.427 176.600 -0.218 0.000 0.982 295 E CA 1.158 57.417 56.400 -0.235 0.000 0.803 295 E CB -0.087 29.497 29.700 -0.193 0.000 0.755 295 E HN 0.390 nan 8.360 nan 0.000 0.453 296 I N 1.235 121.821 120.570 0.026 0.000 2.226 296 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 296 I C 2.375 178.497 176.117 0.009 0.000 1.100 296 I CA 1.150 62.534 61.300 0.140 0.000 1.374 296 I CB -0.442 37.598 38.000 0.067 0.000 1.057 296 I HN 0.110 nan 8.210 nan 0.000 0.413 297 T N -0.025 114.488 114.554 -0.070 0.000 2.684 297 T HA -0.266 4.084 4.350 -0.001 0.000 0.267 297 T C 1.810 176.450 174.700 -0.100 0.000 1.036 297 T CA 1.806 63.852 62.100 -0.089 0.000 1.148 297 T CB -0.285 68.537 68.868 -0.077 0.000 0.863 297 T HN 0.465 nan 8.240 nan 0.000 0.436 298 E N -0.290 119.844 120.200 -0.110 0.000 2.077 298 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 298 E C 2.060 178.590 176.600 -0.115 0.000 0.989 298 E CA 0.987 57.316 56.400 -0.117 0.000 0.800 298 E CB -0.264 29.343 29.700 -0.154 0.000 0.746 298 E HN 0.606 nan 8.360 nan 0.000 0.452 299 Y N 0.956 121.099 120.300 -0.261 0.000 2.128 299 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 299 Y C 2.121 177.921 175.900 -0.167 0.000 1.154 299 Y CA 1.743 59.719 58.100 -0.208 0.000 1.149 299 Y CB -0.761 37.616 38.460 -0.138 0.000 0.976 299 Y HN 0.148 nan 8.280 nan 0.000 0.505 300 A N 0.560 123.195 122.820 -0.309 0.000 1.948 300 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 300 A C 2.187 179.409 177.584 -0.603 0.000 1.177 300 A CA 2.231 53.877 52.037 -0.652 0.000 0.636 300 A CB -0.664 17.823 19.000 -0.855 0.000 0.815 300 A HN 0.584 nan 8.150 nan 0.000 0.449 301 K N 0.388 120.628 120.400 -0.267 0.000 2.209 301 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 301 K C 2.067 178.655 176.600 -0.020 0.000 1.048 301 K CA 1.450 57.733 56.287 -0.006 0.000 0.940 301 K CB -0.196 32.316 32.500 0.020 0.000 0.729 301 K HN 0.674 nan 8.250 nan 0.000 0.451 302 S N 0.600 116.213 115.700 -0.145 0.000 2.562 302 S HA 0.055 4.524 4.470 -0.001 0.000 0.221 302 S C 0.793 175.404 174.600 0.020 0.000 0.975 302 S CA -0.193 57.969 58.200 -0.062 0.000 0.918 302 S CB -0.331 62.761 63.200 -0.180 0.000 0.772 302 S HN 0.104 nan 8.310 nan 0.000 0.531 303 I N 3.332 123.825 120.570 -0.128 0.000 2.505 303 I HA 0.225 4.395 4.170 -0.001 0.000 0.287 303 I C -2.458 173.715 176.117 0.094 0.000 1.104 303 I CA -2.285 58.994 61.300 -0.035 0.000 1.387 303 I CB 0.474 38.397 38.000 -0.130 0.000 1.404 303 I HN -0.007 nan 8.210 nan 0.000 0.528 304 P HA 0.007 nan 4.420 nan 0.000 0.261 304 P C 0.857 178.196 177.300 0.065 0.000 1.183 304 P CA 0.810 63.932 63.100 0.037 0.000 0.761 304 P CB 0.637 32.322 31.700 -0.025 0.000 0.785 305 G N 2.746 111.580 108.800 0.056 0.000 2.317 305 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.227 305 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.227 305 G C 0.935 175.869 174.900 0.057 0.000 1.042 305 G CA 0.213 45.340 45.100 0.045 0.000 0.623 305 G HN 0.481 nan 8.290 nan 0.000 0.509 306 F N 2.440 122.380 119.950 -0.017 0.000 2.043 306 F HA -0.109 4.418 4.527 -0.001 0.000 0.297 306 F C 2.795 178.585 175.800 -0.017 0.000 1.121 306 F CA 3.562 61.551 58.000 -0.018 0.000 1.199 306 F CB -0.447 38.535 39.000 -0.030 0.000 0.968 306 F HN 0.563 nan 8.300 nan 0.000 0.478 307 V N -1.114 118.815 119.914 0.023 0.000 3.444 307 V HA -0.105 4.015 4.120 -0.001 0.000 0.271 307 V C 1.190 177.214 176.094 -0.117 0.000 1.188 307 V CA 1.694 63.950 62.300 -0.075 0.000 1.168 307 V CB -1.134 30.723 31.823 0.056 0.000 0.810 307 V HN 0.434 nan 8.190 nan 0.000 0.500 308 N N 0.492 119.125 118.700 -0.111 0.000 2.299 308 N HA 0.288 5.027 4.740 -0.001 0.000 0.187 308 N C 0.519 175.959 175.510 -0.117 0.000 1.099 308 N CA 0.106 53.104 53.050 -0.087 0.000 0.867 308 N CB 0.532 38.990 38.487 -0.049 0.000 0.974 308 N HN 0.468 nan 8.380 nan 0.000 0.477 309 L N 1.219 122.326 121.223 -0.194 0.000 2.436 309 L HA 0.109 4.448 4.340 -0.001 0.000 0.265 309 L C 0.673 177.437 176.870 -0.178 0.000 1.168 309 L CA -0.639 54.086 54.840 -0.192 0.000 0.815 309 L CB 0.378 42.272 42.059 -0.276 0.000 1.109 309 L HN 0.004 nan 8.230 nan 0.000 0.462 310 D N 0.921 121.248 120.400 -0.122 0.000 2.571 310 D HA -0.129 4.511 4.640 -0.001 0.000 0.231 310 D C 1.049 177.279 176.300 -0.117 0.000 1.133 310 D CA 0.346 54.289 54.000 -0.094 0.000 0.862 310 D CB 0.758 41.520 40.800 -0.064 0.000 1.179 310 D HN 0.471 nan 8.370 nan 0.000 0.474 311 L N 4.259 125.427 121.223 -0.092 0.000 2.043 311 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 311 L C 1.618 178.451 176.870 -0.062 0.000 1.075 311 L CA 1.326 56.116 54.840 -0.084 0.000 0.752 311 L CB -0.290 41.739 42.059 -0.051 0.000 0.891 311 L HN 0.543 nan 8.230 nan 0.000 0.432 312 N N 0.097 118.772 118.700 -0.042 0.000 2.223 312 N HA -0.188 4.552 4.740 -0.001 0.000 0.185 312 N C 1.274 176.776 175.510 -0.012 0.000 1.016 312 N CA 1.657 54.697 53.050 -0.017 0.000 0.863 312 N CB -0.316 38.165 38.487 -0.009 0.000 0.983 312 N HN 0.497 nan 8.380 nan 0.000 0.429 313 D N 1.216 121.591 120.400 -0.041 0.000 2.162 313 D HA -0.058 4.581 4.640 -0.001 0.000 0.203 313 D C 1.993 178.270 176.300 -0.039 0.000 0.967 313 D CA 0.590 54.570 54.000 -0.032 0.000 0.840 313 D CB -0.168 40.599 40.800 -0.054 0.000 0.972 313 D HN 0.349 nan 8.370 nan 0.000 0.482 314 Q N 0.485 120.198 119.800 -0.145 0.000 2.077 314 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 314 Q C 2.391 178.453 176.000 0.102 0.000 0.989 314 Q CA 1.133 56.823 55.803 -0.189 0.000 0.853 314 Q CB -0.139 28.385 28.738 -0.357 0.000 0.907 314 Q HN 0.155 nan 8.270 nan 0.000 0.418 315 V N 0.604 120.549 119.914 0.053 0.000 2.255 315 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 315 V C 2.249 178.404 176.094 0.101 0.000 1.051 315 V CA 2.272 64.616 62.300 0.074 0.000 1.018 315 V CB -0.942 30.904 31.823 0.039 0.000 0.641 315 V HN 0.450 nan 8.190 nan 0.000 0.445 316 T N 0.438 115.059 114.554 0.111 0.000 2.720 316 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 316 T C 1.872 176.717 174.700 0.242 0.000 1.037 316 T CA 1.579 63.791 62.100 0.187 0.000 1.144 316 T CB -0.318 68.641 68.868 0.151 0.000 0.864 316 T HN 0.299 nan 8.240 nan 0.000 0.444 317 L N 0.210 121.549 121.223 0.192 0.000 2.046 317 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 317 L C 2.479 179.463 176.870 0.189 0.000 1.077 317 L CA 1.149 56.117 54.840 0.213 0.000 0.747 317 L CB -0.554 41.682 42.059 0.295 0.000 0.896 317 L HN 0.261 nan 8.230 nan 0.000 0.432 318 L N -0.328 120.999 121.223 0.175 0.000 2.093 318 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 318 L C 2.667 179.546 176.870 0.016 0.000 1.085 318 L CA 0.790 55.674 54.840 0.073 0.000 0.755 318 L CB -0.405 41.696 42.059 0.069 0.000 0.904 318 L HN 0.195 nan 8.230 nan 0.000 0.435 319 K N 0.540 120.961 120.400 0.036 0.000 2.015 319 K HA -0.252 4.067 4.320 -0.001 0.000 0.216 319 K C 1.812 178.321 176.600 -0.151 0.000 1.052 319 K CA 2.207 58.444 56.287 -0.083 0.000 0.937 319 K CB -0.581 31.862 32.500 -0.096 0.000 0.719 319 K HN 0.236 nan 8.250 nan 0.000 0.446 320 Y N -0.940 119.383 120.300 0.038 0.000 2.503 320 Y HA 0.249 4.799 4.550 -0.001 0.000 0.278 320 Y C 2.250 178.156 175.900 0.010 0.000 1.111 320 Y CA 0.720 58.847 58.100 0.046 0.000 1.270 320 Y CB -0.338 38.147 38.460 0.041 0.000 1.063 320 Y HN 0.247 nan 8.280 nan 0.000 0.548 321 G N -0.473 108.402 108.800 0.124 0.000 2.394 321 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.215 321 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.215 321 G C 1.874 176.729 174.900 -0.075 0.000 1.165 321 G CA 0.948 46.061 45.100 0.022 0.000 0.784 321 G HN 0.282 nan 8.290 nan 0.000 0.535 322 V N 0.782 120.618 119.914 -0.130 0.000 2.250 322 V HA -0.321 3.799 4.120 -0.001 0.000 0.253 322 V C 2.502 178.352 176.094 -0.406 0.000 1.065 322 V CA 2.777 64.913 62.300 -0.275 0.000 1.039 322 V CB -0.638 30.962 31.823 -0.372 0.000 0.647 322 V HN 0.527 nan 8.190 nan 0.000 0.446 323 H N -0.167 118.742 119.070 -0.268 0.000 2.423 323 H HA -0.082 4.474 4.556 -0.001 0.000 0.297 323 H C 2.347 177.331 175.328 -0.573 0.000 1.075 323 H CA 1.907 57.671 56.048 -0.473 0.000 1.342 323 H CB -0.057 29.525 29.762 -0.300 0.000 1.395 323 H HN 0.656 nan 8.280 nan 0.000 0.530 324 E N 0.194 120.291 120.200 -0.172 0.000 2.204 324 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 324 E C 2.149 178.628 176.600 -0.202 0.000 0.989 324 E CA 0.427 56.746 56.400 -0.135 0.000 0.824 324 E CB 0.177 29.834 29.700 -0.071 0.000 0.756 324 E HN 0.446 nan 8.360 nan 0.000 0.477 325 I N 0.686 121.116 120.570 -0.233 0.000 2.406 325 I HA -0.181 3.989 4.170 -0.001 0.000 0.249 325 I C 2.219 178.184 176.117 -0.253 0.000 1.122 325 I CA 0.731 61.905 61.300 -0.211 0.000 1.431 325 I CB -0.103 37.794 38.000 -0.172 0.000 1.087 325 I HN 0.097 nan 8.210 nan 0.000 0.424 326 I N 0.085 120.427 120.570 -0.379 0.000 2.361 326 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 326 I C 2.248 178.211 176.117 -0.257 0.000 1.133 326 I CA 1.567 62.635 61.300 -0.386 0.000 1.413 326 I CB -0.320 37.354 38.000 -0.543 0.000 1.073 326 I HN 0.197 nan 8.210 nan 0.000 0.424 327 Y N 0.323 120.556 120.300 -0.112 0.000 2.420 327 Y HA -0.063 4.486 4.550 -0.001 0.000 0.292 327 Y C 2.797 178.676 175.900 -0.035 0.000 1.119 327 Y CA 0.580 58.617 58.100 -0.105 0.000 1.229 327 Y CB -1.403 36.922 38.460 -0.225 0.000 1.026 327 Y HN 0.071 nan 8.280 nan 0.000 0.554 328 T N 0.070 114.640 114.554 0.026 0.000 2.737 328 T HA -0.153 4.197 4.350 -0.001 0.000 0.265 328 T C 1.938 176.629 174.700 -0.014 0.000 1.038 328 T CA 1.531 63.607 62.100 -0.041 0.000 1.144 328 T CB -0.270 68.581 68.868 -0.027 0.000 0.866 328 T HN 0.255 nan 8.240 nan 0.000 0.434 329 M N 0.395 119.968 119.600 -0.044 0.000 2.419 329 M HA 0.124 4.604 4.480 -0.001 0.000 0.264 329 M C 2.142 178.437 176.300 -0.009 0.000 1.082 329 M CA 0.671 55.933 55.300 -0.062 0.000 1.119 329 M CB -0.370 32.094 32.600 -0.227 0.000 1.398 329 M HN 0.156 nan 8.290 nan 0.000 0.453 330 L N 1.057 122.294 121.223 0.023 0.000 2.141 330 L HA 0.011 4.351 4.340 -0.001 0.000 0.209 330 L C 2.505 179.416 176.870 0.068 0.000 1.094 330 L CA 1.669 56.538 54.840 0.047 0.000 0.763 330 L CB -0.726 41.386 42.059 0.089 0.000 0.908 330 L HN 0.175 nan 8.230 nan 0.000 0.437 331 A N -1.130 121.754 122.820 0.107 0.000 1.908 331 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 331 A C 2.371 180.041 177.584 0.143 0.000 1.181 331 A CA 1.997 54.111 52.037 0.129 0.000 0.627 331 A CB -1.010 18.079 19.000 0.148 0.000 0.818 331 A HN 0.532 nan 8.150 nan 0.000 0.445 332 S N -0.112 115.672 115.700 0.140 0.000 2.400 332 S HA -0.100 4.370 4.470 -0.001 0.000 0.232 332 S C 1.434 176.110 174.600 0.127 0.000 1.025 332 S CA 1.482 59.763 58.200 0.135 0.000 0.993 332 S CB -0.390 62.882 63.200 0.120 0.000 0.808 332 S HN 0.547 nan 8.310 nan 0.000 0.478 333 L N -0.111 121.183 121.223 0.120 0.000 2.592 333 L HA 0.293 4.633 4.340 -0.001 0.000 0.227 333 L C 0.463 177.454 176.870 0.202 0.000 1.127 333 L CA 0.073 55.001 54.840 0.147 0.000 0.884 333 L CB -0.386 41.746 42.059 0.121 0.000 1.065 333 L HN 0.248 nan 8.230 nan 0.000 0.457 334 M N 0.457 120.171 119.600 0.190 0.000 2.705 334 M HA 0.370 4.850 4.480 -0.001 0.000 0.311 334 M C -0.723 175.744 176.300 0.279 0.000 1.214 334 M CA -0.549 54.908 55.300 0.262 0.000 0.920 334 M CB 2.161 34.868 32.600 0.179 0.000 1.687 334 M HN 0.065 nan 8.290 nan 0.000 0.481 335 N N -0.844 118.072 118.700 0.361 0.000 2.825 335 N HA 0.335 5.075 4.740 -0.001 0.000 0.253 335 N C -0.407 175.276 175.510 0.290 0.000 1.426 335 N CA -0.865 52.346 53.050 0.268 0.000 0.851 335 N CB 0.736 39.354 38.487 0.218 0.000 1.470 335 N HN 0.281 nan 8.380 nan 0.000 0.517 336 K N -0.419 120.087 120.400 0.176 0.000 2.228 336 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 336 K C -0.165 176.438 176.600 0.005 0.000 1.045 336 K CA 1.413 57.758 56.287 0.097 0.000 0.931 336 K CB -0.359 32.174 32.500 0.055 0.000 0.727 336 K HN 0.611 nan 8.250 nan 0.000 0.458 337 D N -0.826 119.637 120.400 0.105 0.000 2.360 337 D HA 0.109 4.748 4.640 -0.001 0.000 0.210 337 D C 0.962 177.296 176.300 0.055 0.000 1.047 337 D CA 0.450 54.499 54.000 0.082 0.000 0.854 337 D CB 0.983 41.897 40.800 0.191 0.000 0.936 337 D HN 0.262 nan 8.370 nan 0.000 0.514 338 G N -0.314 108.580 108.800 0.157 0.000 2.317 338 G HA2 0.322 4.282 3.960 -0.001 0.000 0.293 338 G HA3 0.322 4.282 3.960 -0.001 0.000 0.293 338 G C -2.102 172.913 174.900 0.191 0.000 1.287 338 G CA -0.348 44.681 45.100 -0.118 0.000 0.850 338 G HN 0.044 nan 8.290 nan 0.000 0.515 339 V N 0.001 119.800 119.914 -0.192 0.000 2.925 339 V HA 0.735 4.855 4.120 -0.001 0.000 0.311 339 V C -0.495 175.657 176.094 0.097 0.000 1.104 339 V CA -0.933 61.423 62.300 0.093 0.000 0.954 339 V CB 1.716 33.572 31.823 0.056 0.000 1.022 339 V HN 0.808 nan 8.190 nan 0.000 0.427 340 L N 6.611 128.015 121.223 0.303 0.000 2.380 340 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 340 L C 0.169 177.165 176.870 0.210 0.000 1.138 340 L CA 0.009 55.045 54.840 0.326 0.000 0.832 340 L CB 0.985 43.216 42.059 0.287 0.000 1.124 340 L HN 0.675 nan 8.230 nan 0.000 0.454 341 I N -0.637 120.072 120.570 0.232 0.000 3.206 341 I HA 0.495 4.665 4.170 -0.001 0.000 0.313 341 I C 0.418 176.683 176.117 0.247 0.000 1.103 341 I CA -0.955 60.468 61.300 0.204 0.000 0.985 341 I CB 1.940 40.061 38.000 0.201 0.000 1.240 341 I HN 0.698 nan 8.210 nan 0.000 0.464 342 S N 0.180 116.023 115.700 0.237 0.000 3.336 342 S HA -0.242 4.227 4.470 -0.001 0.000 0.362 342 S C 0.295 175.017 174.600 0.203 0.000 0.941 342 S CA 1.288 59.651 58.200 0.271 0.000 1.297 342 S CB -2.170 61.326 63.200 0.493 0.000 0.915 342 S HN 1.046 nan 8.310 nan 0.000 0.527 343 E N -0.855 119.441 120.200 0.159 0.000 2.539 343 E HA -0.241 4.109 4.350 -0.001 0.000 0.253 343 E C 1.172 177.850 176.600 0.130 0.000 1.145 343 E CA 1.084 57.560 56.400 0.127 0.000 0.738 343 E CB -2.052 27.712 29.700 0.108 0.000 1.308 343 E HN 2.178 nan 8.360 nan 0.000 0.409 344 G N -0.377 108.519 108.800 0.158 0.000 2.199 344 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.254 344 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.254 344 G C 0.710 175.712 174.900 0.170 0.000 0.982 344 G CA 0.602 45.800 45.100 0.163 0.000 0.632 344 G HN 0.408 nan 8.290 nan 0.000 0.529 345 Q N 0.030 119.933 119.800 0.172 0.000 2.291 345 Q HA 0.306 4.646 4.340 -0.001 0.000 0.205 345 Q C 1.582 177.708 176.000 0.210 0.000 0.970 345 Q CA 1.090 56.986 55.803 0.155 0.000 0.876 345 Q CB 0.106 28.917 28.738 0.121 0.000 0.935 345 Q HN 0.757 nan 8.270 nan 0.000 0.455 346 G N -0.702 108.266 108.800 0.280 0.000 2.658 346 G HA2 0.542 4.501 3.960 -0.001 0.000 0.292 346 G HA3 0.542 4.501 3.960 -0.001 0.000 0.292 346 G C -1.978 173.159 174.900 0.395 0.000 1.320 346 G CA -0.594 44.716 45.100 0.349 0.000 0.933 346 G HN 0.079 nan 8.290 nan 0.000 0.476 347 F N 0.928 120.991 119.950 0.188 0.000 2.579 347 F HA 0.637 5.164 4.527 -0.001 0.000 0.325 347 F C -0.397 175.510 175.800 0.177 0.000 1.162 347 F CA -1.060 57.039 58.000 0.166 0.000 0.946 347 F CB 2.061 41.132 39.000 0.118 0.000 1.211 347 F HN 0.427 nan 8.300 nan 0.000 0.447 348 M N 5.739 125.221 119.600 -0.197 0.000 2.180 348 M HA 0.375 4.855 4.480 -0.001 0.000 0.350 348 M C -0.361 175.769 176.300 -0.283 0.000 1.125 348 M CA -0.176 55.080 55.300 -0.074 0.000 1.031 348 M CB 1.217 33.891 32.600 0.124 0.000 1.623 348 M HN 0.677 nan 8.290 nan 0.000 0.451 349 T N 3.944 118.451 114.554 -0.078 0.000 2.932 349 T HA 0.058 4.407 4.350 -0.001 0.000 0.312 349 T C 1.126 175.816 174.700 -0.016 0.000 1.071 349 T CA -0.054 62.015 62.100 -0.052 0.000 1.128 349 T CB 0.758 69.710 68.868 0.140 0.000 0.984 349 T HN 0.767 nan 8.240 nan 0.000 0.549 350 R N 1.235 121.618 120.500 -0.195 0.000 2.148 350 R HA -0.089 4.251 4.340 -0.001 0.000 0.227 350 R C 1.905 178.108 176.300 -0.161 0.000 1.103 350 R CA 1.343 57.186 56.100 -0.428 0.000 0.983 350 R CB 0.026 29.767 30.300 -0.933 0.000 0.874 350 R HN 0.577 nan 8.270 nan 0.000 0.451 351 E N -0.156 120.016 120.200 -0.047 0.000 2.072 351 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 351 E C 1.404 178.070 176.600 0.111 0.000 0.982 351 E CA 1.058 57.476 56.400 0.029 0.000 0.803 351 E CB -0.305 29.433 29.700 0.063 0.000 0.755 351 E HN 0.312 nan 8.360 nan 0.000 0.453 352 F N 0.627 120.592 119.950 0.025 0.000 2.171 352 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 352 F C 1.599 177.430 175.800 0.051 0.000 1.090 352 F CA 1.272 59.297 58.000 0.041 0.000 1.293 352 F CB -0.250 38.774 39.000 0.040 0.000 1.013 352 F HN 0.013 nan 8.300 nan 0.000 0.486 353 L N 0.086 121.217 121.223 -0.153 0.000 2.156 353 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 353 L C 2.424 179.246 176.870 -0.080 0.000 1.095 353 L CA 1.315 56.047 54.840 -0.180 0.000 0.770 353 L CB -0.673 41.430 42.059 0.073 0.000 0.914 353 L HN 0.051 nan 8.230 nan 0.000 0.439 354 K N 0.296 120.680 120.400 -0.026 0.000 2.504 354 K HA -0.074 4.245 4.320 -0.001 0.000 0.195 354 K C 1.400 177.993 176.600 -0.012 0.000 1.036 354 K CA 1.090 57.378 56.287 0.002 0.000 0.984 354 K CB 0.171 32.670 32.500 -0.001 0.000 0.788 354 K HN 0.319 nan 8.250 nan 0.000 0.488 355 S N -0.284 115.384 115.700 -0.052 0.000 2.602 355 S HA 0.252 4.721 4.470 -0.001 0.000 0.240 355 S C 0.473 175.034 174.600 -0.065 0.000 0.992 355 S CA -0.789 57.391 58.200 -0.033 0.000 0.971 355 S CB -0.074 63.135 63.200 0.014 0.000 0.855 355 S HN 0.054 nan 8.310 nan 0.000 0.481 356 L N 1.295 122.461 121.223 -0.095 0.000 2.543 356 L HA 0.429 4.768 4.340 -0.001 0.000 0.231 356 L C 1.236 178.114 176.870 0.013 0.000 1.194 356 L CA -1.215 53.575 54.840 -0.084 0.000 0.823 356 L CB 0.230 42.227 42.059 -0.103 0.000 1.374 356 L HN 0.252 nan 8.230 nan 0.000 0.507 357 R N 0.984 121.497 120.500 0.021 0.000 2.500 357 R HA -0.115 4.224 4.340 -0.001 0.000 0.281 357 R C 0.876 177.268 176.300 0.153 0.000 0.953 357 R CA -0.234 55.914 56.100 0.080 0.000 1.108 357 R CB 0.480 30.825 30.300 0.075 0.000 0.901 357 R HN 0.487 nan 8.270 nan 0.000 0.410 358 K N 4.654 125.110 120.400 0.093 0.000 2.054 358 K HA -0.250 4.070 4.320 -0.001 0.000 0.227 358 K C -0.760 175.885 176.600 0.074 0.000 1.019 358 K CA 2.564 58.891 56.287 0.066 0.000 0.978 358 K CB -1.887 30.638 32.500 0.041 0.000 0.782 358 K HN 0.657 nan 8.250 nan 0.000 0.454 359 P HA -0.131 nan 4.420 nan 0.000 0.213 359 P C 1.544 178.884 177.300 0.066 0.000 1.170 359 P CA 1.521 64.615 63.100 -0.010 0.000 0.893 359 P CB -0.316 31.297 31.700 -0.145 0.000 0.784 360 F N 0.481 120.485 119.950 0.090 0.000 2.583 360 F HA 0.058 4.584 4.527 -0.001 0.000 0.297 360 F C 2.459 178.352 175.800 0.154 0.000 1.131 360 F CA 1.138 59.223 58.000 0.141 0.000 1.467 360 F CB -1.541 37.438 39.000 -0.036 0.000 1.097 360 F HN 0.018 nan 8.300 nan 0.000 0.586 361 G N -0.317 108.622 108.800 0.233 0.000 2.813 361 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.209 361 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.209 361 G C 0.360 175.322 174.900 0.104 0.000 1.150 361 G CA 0.533 45.709 45.100 0.126 0.000 0.785 361 G HN 0.407 nan 8.290 nan 0.000 0.535 362 D N -1.324 119.131 120.400 0.092 0.000 2.804 362 D HA 0.215 4.855 4.640 -0.001 0.000 0.308 362 D C 0.484 176.743 176.300 -0.068 0.000 1.371 362 D CA -0.877 53.126 54.000 0.005 0.000 0.823 362 D CB -0.486 40.269 40.800 -0.074 0.000 1.126 362 D HN 0.154 nan 8.370 nan 0.000 0.467 363 F N 0.175 120.142 119.950 0.028 0.000 2.505 363 F HA 0.236 4.762 4.527 -0.001 0.000 0.289 363 F C 1.995 177.837 175.800 0.070 0.000 1.101 363 F CA 0.502 58.526 58.000 0.040 0.000 1.446 363 F CB 0.324 39.385 39.000 0.102 0.000 1.123 363 F HN -0.054 nan 8.300 nan 0.000 0.564 364 M N -0.837 118.925 119.600 0.269 0.000 2.516 364 M HA 0.036 4.516 4.480 -0.001 0.000 0.259 364 M C 1.878 178.310 176.300 0.220 0.000 1.146 364 M CA 0.633 56.044 55.300 0.186 0.000 1.122 364 M CB -0.625 32.110 32.600 0.225 0.000 1.341 364 M HN 0.000 nan 8.290 nan 0.000 0.478 365 E N 2.008 122.355 120.200 0.246 0.000 2.048 365 E HA -0.154 4.195 4.350 -0.001 0.000 0.202 365 E C -0.935 175.775 176.600 0.184 0.000 1.021 365 E CA 2.067 58.617 56.400 0.252 0.000 0.825 365 E CB -1.320 28.452 29.700 0.119 0.000 0.756 365 E HN 0.236 nan 8.360 nan 0.000 0.454 366 P HA -0.130 nan 4.420 nan 0.000 0.228 366 P C 0.512 177.827 177.300 0.025 0.000 1.151 366 P CA 1.092 64.209 63.100 0.027 0.000 0.770 366 P CB 0.173 31.840 31.700 -0.056 0.000 0.786 367 K N -0.431 119.964 120.400 -0.008 0.000 2.044 367 K HA 0.018 4.338 4.320 -0.001 0.000 0.204 367 K C 2.065 178.669 176.600 0.007 0.000 1.049 367 K CA 1.026 57.262 56.287 -0.085 0.000 0.945 367 K CB -1.178 31.191 32.500 -0.220 0.000 0.724 367 K HN 0.208 nan 8.250 nan 0.000 0.440 368 F N 2.239 122.243 119.950 0.090 0.000 2.186 368 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 368 F C 2.368 178.220 175.800 0.086 0.000 1.090 368 F CA 1.087 59.140 58.000 0.088 0.000 1.307 368 F CB -0.390 38.650 39.000 0.067 0.000 1.019 368 F HN 0.133 nan 8.300 nan 0.000 0.489 369 E N -0.349 120.015 120.200 0.273 0.000 2.049 369 E HA -0.277 4.072 4.350 -0.001 0.000 0.198 369 E C 2.063 178.773 176.600 0.184 0.000 1.007 369 E CA 1.762 58.273 56.400 0.185 0.000 0.809 369 E CB -0.432 29.355 29.700 0.145 0.000 0.749 369 E HN 0.400 nan 8.360 nan 0.000 0.450 370 F N 1.155 121.145 119.950 0.067 0.000 2.113 370 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 370 F C 2.131 178.008 175.800 0.129 0.000 1.103 370 F CA 1.374 59.415 58.000 0.069 0.000 1.248 370 F CB -0.568 38.433 39.000 0.003 0.000 0.999 370 F HN -0.040 nan 8.300 nan 0.000 0.475 371 A N 0.299 123.121 122.820 0.004 0.000 1.892 371 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 371 A C 2.353 179.922 177.584 -0.024 0.000 1.188 371 A CA 2.399 54.411 52.037 -0.040 0.000 0.631 371 A CB -1.520 17.539 19.000 0.099 0.000 0.822 371 A HN 0.305 nan 8.150 nan 0.000 0.447 372 V N 1.326 121.271 119.914 0.051 0.000 2.252 372 V HA -0.359 3.760 4.120 -0.001 0.000 0.249 372 V C 2.591 178.672 176.094 -0.022 0.000 1.056 372 V CA 2.670 64.997 62.300 0.044 0.000 1.022 372 V CB -0.867 31.000 31.823 0.074 0.000 0.641 372 V HN 0.855 nan 8.190 nan 0.000 0.445 373 K N -0.722 119.648 120.400 -0.050 0.000 2.217 373 K HA -0.120 4.200 4.320 -0.001 0.000 0.202 373 K C 2.170 178.684 176.600 -0.143 0.000 1.051 373 K CA 1.574 57.818 56.287 -0.071 0.000 0.952 373 K CB -0.447 32.041 32.500 -0.021 0.000 0.736 373 K HN 0.401 nan 8.250 nan 0.000 0.453 374 F N 3.203 122.890 119.950 -0.440 0.000 2.163 374 F HA -0.009 4.518 4.527 -0.000 0.000 0.297 374 F C 1.690 177.325 175.800 -0.275 0.000 1.094 374 F CA 1.118 58.823 58.000 -0.492 0.000 1.290 374 F CB -0.142 38.286 39.000 -0.953 0.000 1.017 374 F HN -0.009 nan 8.300 nan 0.000 0.483 375 N N 0.818 119.430 118.700 -0.147 0.000 2.381 375 N HA -0.108 4.632 4.740 -0.001 0.000 0.182 375 N C 1.906 177.311 175.510 -0.174 0.000 1.025 375 N CA 1.074 54.043 53.050 -0.134 0.000 0.888 375 N CB -0.607 37.879 38.487 -0.001 0.000 0.965 375 N HN 0.378 nan 8.380 nan 0.000 0.438 376 A N 0.777 123.499 122.820 -0.164 0.000 2.178 376 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 376 A C 2.148 179.625 177.584 -0.178 0.000 1.157 376 A CA 0.677 52.635 52.037 -0.132 0.000 0.689 376 A CB -0.510 18.430 19.000 -0.101 0.000 0.787 376 A HN 0.231 nan 8.150 nan 0.000 0.465 377 L N -1.418 119.625 121.223 -0.301 0.000 2.418 377 L HA -0.004 4.336 4.340 -0.001 0.000 0.218 377 L C 0.323 177.031 176.870 -0.269 0.000 1.125 377 L CA 0.492 55.128 54.840 -0.339 0.000 0.835 377 L CB -0.489 41.237 42.059 -0.555 0.000 0.953 377 L HN 0.463 nan 8.230 nan 0.000 0.454 378 E N 0.747 120.817 120.200 -0.217 0.000 2.320 378 E HA -0.207 4.143 4.350 -0.001 0.000 0.234 378 E C -0.347 176.223 176.600 -0.050 0.000 1.183 378 E CA 0.005 56.348 56.400 -0.095 0.000 0.713 378 E CB -1.694 27.995 29.700 -0.017 0.000 1.226 378 E HN 0.428 nan 8.360 nan 0.000 0.382 379 L N 1.111 122.226 121.223 -0.180 0.000 2.436 379 L HA 0.272 4.611 4.340 -0.001 0.000 0.265 379 L C 0.914 177.777 176.870 -0.012 0.000 1.168 379 L CA -0.226 54.532 54.840 -0.137 0.000 0.815 379 L CB 0.382 42.286 42.059 -0.259 0.000 1.109 379 L HN 0.150 nan 8.230 nan 0.000 0.462 380 D N -1.196 119.219 120.400 0.025 0.000 2.506 380 D HA 0.162 4.802 4.640 -0.001 0.000 0.254 380 D C 0.275 176.558 176.300 -0.029 0.000 1.089 380 D CA -0.672 53.336 54.000 0.013 0.000 1.050 380 D CB 0.708 41.504 40.800 -0.007 0.000 1.221 380 D HN 0.334 nan 8.370 nan 0.000 0.589 381 D N -0.415 119.988 120.400 0.005 0.000 2.133 381 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 381 D C 1.984 178.108 176.300 -0.293 0.000 0.997 381 D CA 2.180 56.151 54.000 -0.048 0.000 0.840 381 D CB -0.335 40.685 40.800 0.366 0.000 0.947 381 D HN 0.511 nan 8.370 nan 0.000 0.452 382 S N 0.696 116.143 115.700 -0.422 0.000 2.399 382 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 382 S C 1.482 175.941 174.600 -0.235 0.000 1.022 382 S CA 1.002 58.846 58.200 -0.593 0.000 0.983 382 S CB -0.041 62.662 63.200 -0.828 0.000 0.803 382 S HN 0.075 nan 8.310 nan 0.000 0.480 383 D N 1.984 122.295 120.400 -0.149 0.000 2.120 383 D HA 0.089 4.728 4.640 -0.001 0.000 0.202 383 D C 2.029 178.327 176.300 -0.003 0.000 0.972 383 D CA 0.863 54.834 54.000 -0.049 0.000 0.837 383 D CB -0.435 40.339 40.800 -0.043 0.000 0.989 383 D HN 0.375 nan 8.370 nan 0.000 0.469 384 L N 0.914 122.104 121.223 -0.056 0.000 2.131 384 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 384 L C 2.517 179.358 176.870 -0.048 0.000 1.092 384 L CA 0.874 55.730 54.840 0.028 0.000 0.759 384 L CB -0.417 41.646 42.059 0.007 0.000 0.903 384 L HN -0.033 nan 8.230 nan 0.000 0.435 385 A N 0.535 123.181 122.820 -0.290 0.000 1.902 385 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 385 A C 2.186 179.888 177.584 0.195 0.000 1.181 385 A CA 1.521 53.484 52.037 -0.123 0.000 0.623 385 A CB -0.549 18.404 19.000 -0.079 0.000 0.818 385 A HN 0.397 nan 8.150 nan 0.000 0.443 386 I N -2.220 118.448 120.570 0.164 0.000 2.406 386 I HA -0.120 4.049 4.170 -0.001 0.000 0.249 386 I C 2.314 178.586 176.117 0.259 0.000 1.122 386 I CA 1.027 62.454 61.300 0.212 0.000 1.431 386 I CB -0.377 37.727 38.000 0.172 0.000 1.087 386 I HN 0.369 nan 8.210 nan 0.000 0.424 387 F N 2.071 122.089 119.950 0.114 0.000 2.134 387 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 387 F C 2.317 178.193 175.800 0.127 0.000 1.097 387 F CA 1.451 59.529 58.000 0.129 0.000 1.264 387 F CB -0.137 38.947 39.000 0.140 0.000 1.001 387 F HN -0.117 nan 8.300 nan 0.000 0.479 388 I N 0.618 121.229 120.570 0.069 0.000 2.286 388 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 388 I C 2.717 178.867 176.117 0.056 0.000 1.115 388 I CA 1.397 62.683 61.300 -0.023 0.000 1.392 388 I CB -2.055 35.989 38.000 0.074 0.000 1.065 388 I HN 0.227 nan 8.210 nan 0.000 0.418 389 A N 0.612 123.550 122.820 0.196 0.000 1.902 389 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 389 A C 2.549 180.166 177.584 0.055 0.000 1.181 389 A CA 1.743 53.871 52.037 0.153 0.000 0.623 389 A CB -0.980 18.124 19.000 0.174 0.000 0.818 389 A HN 0.232 nan 8.150 nan 0.000 0.443 390 V N 0.394 120.332 119.914 0.039 0.000 2.332 390 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 390 V C 2.431 178.487 176.094 -0.063 0.000 1.055 390 V CA 2.156 64.465 62.300 0.016 0.000 1.038 390 V CB -0.688 31.172 31.823 0.062 0.000 0.651 390 V HN 0.585 nan 8.190 nan 0.000 0.450 391 I N -0.478 119.975 120.570 -0.195 0.000 2.226 391 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 391 I C 2.273 178.345 176.117 -0.075 0.000 1.100 391 I CA 1.788 62.970 61.300 -0.198 0.000 1.374 391 I CB -0.334 37.470 38.000 -0.328 0.000 1.057 391 I HN 0.261 nan 8.210 nan 0.000 0.413 392 I N 0.349 120.892 120.570 -0.044 0.000 2.226 392 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 392 I C 1.181 177.337 176.117 0.066 0.000 1.100 392 I CA 0.952 62.252 61.300 0.000 0.000 1.374 392 I CB -0.131 37.836 38.000 -0.055 0.000 1.057 392 I HN 0.166 nan 8.210 nan 0.000 0.413 393 L N 1.240 122.502 121.223 0.065 0.000 2.934 393 L HA 0.169 4.508 4.340 -0.001 0.000 0.233 393 L C 1.455 178.360 176.870 0.057 0.000 1.358 393 L CA 0.406 55.304 54.840 0.095 0.000 1.233 393 L CB -0.778 41.345 42.059 0.106 0.000 1.594 393 L HN 0.141 nan 8.230 nan 0.000 0.439 394 S N 0.934 116.657 115.700 0.039 0.000 2.396 394 S HA 0.141 4.610 4.470 -0.001 0.000 0.204 394 S C 1.615 176.224 174.600 0.016 0.000 1.060 394 S CA 1.367 59.577 58.200 0.017 0.000 1.098 394 S CB 0.089 63.288 63.200 -0.002 0.000 1.022 394 S HN 0.691 nan 8.310 nan 0.000 0.413 395 G N 0.180 108.981 108.800 0.002 0.000 2.296 395 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.188 395 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.188 395 G C -0.125 174.758 174.900 -0.028 0.000 1.000 395 G CA 0.301 45.398 45.100 -0.005 0.000 0.672 395 G HN 0.461 nan 8.290 nan 0.000 0.483 396 D N 0.903 121.277 120.400 -0.043 0.000 2.388 396 D HA 0.251 4.891 4.640 -0.001 0.000 0.221 396 D C 1.133 177.357 176.300 -0.126 0.000 1.133 396 D CA -0.255 53.706 54.000 -0.065 0.000 0.831 396 D CB 0.319 41.090 40.800 -0.049 0.000 0.962 396 D HN 0.186 nan 8.370 nan 0.000 0.502 397 R N 1.291 121.697 120.500 -0.158 0.000 2.539 397 R HA 0.322 4.662 4.340 -0.001 0.000 0.275 397 R C -2.360 173.760 176.300 -0.300 0.000 1.077 397 R CA -1.979 53.920 56.100 -0.335 0.000 1.097 397 R CB -0.688 29.447 30.300 -0.276 0.000 1.018 397 R HN -0.007 nan 8.270 nan 0.000 0.483 398 P HA 0.131 nan 4.420 nan 0.000 0.271 398 P C 0.677 177.928 177.300 -0.082 0.000 1.216 398 P CA 0.505 63.485 63.100 -0.200 0.000 0.771 398 P CB 0.704 32.303 31.700 -0.168 0.000 0.864 399 G N 1.960 110.743 108.800 -0.029 0.000 2.268 399 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.240 399 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.240 399 G C 0.105 175.008 174.900 0.005 0.000 1.010 399 G CA -0.400 44.706 45.100 0.010 0.000 0.618 399 G HN 0.483 nan 8.290 nan 0.000 0.516 400 L N 1.316 122.533 121.223 -0.011 0.000 2.640 400 L HA 0.074 4.414 4.340 -0.001 0.000 0.280 400 L C 2.157 179.021 176.870 -0.009 0.000 1.229 400 L CA 0.036 54.871 54.840 -0.008 0.000 0.919 400 L CB 0.323 42.372 42.059 -0.017 0.000 1.168 400 L HN 0.219 nan 8.230 nan 0.000 0.496 401 L N 2.797 124.015 121.223 -0.009 0.000 2.102 401 L HA -0.004 4.336 4.340 -0.001 0.000 0.202 401 L C 0.581 177.442 176.870 -0.014 0.000 1.076 401 L CA 1.070 55.904 54.840 -0.010 0.000 0.761 401 L CB -0.174 41.877 42.059 -0.012 0.000 0.921 401 L HN 0.679 nan 8.230 nan 0.000 0.444 402 N N -0.340 118.349 118.700 -0.018 0.000 2.800 402 N HA 0.177 4.917 4.740 -0.001 0.000 0.240 402 N C 0.664 176.165 175.510 -0.016 0.000 1.096 402 N CA -0.356 52.682 53.050 -0.018 0.000 0.877 402 N CB 2.010 40.482 38.487 -0.025 0.000 1.138 402 N HN -0.121 nan 8.380 nan 0.000 0.509 403 V N 1.739 121.646 119.914 -0.012 0.000 2.453 403 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 403 V C 2.460 178.552 176.094 -0.003 0.000 1.048 403 V CA 1.516 63.811 62.300 -0.008 0.000 1.049 403 V CB -0.265 31.552 31.823 -0.009 0.000 0.672 403 V HN 0.618 nan 8.190 nan 0.000 0.457 404 K N 0.618 121.016 120.400 -0.003 0.000 1.991 404 K HA -0.166 4.154 4.320 -0.001 0.000 0.212 404 K C 0.011 176.612 176.600 0.003 0.000 1.049 404 K CA 2.063 58.351 56.287 0.001 0.000 0.932 404 K CB -1.310 31.189 32.500 -0.000 0.000 0.717 404 K HN 0.412 nan 8.250 nan 0.000 0.441 405 P HA -0.179 nan 4.420 nan 0.000 0.217 405 P C 1.526 178.829 177.300 0.005 0.000 1.148 405 P CA 1.442 64.540 63.100 -0.003 0.000 0.828 405 P CB -0.097 31.593 31.700 -0.016 0.000 0.783 406 I N 0.025 120.599 120.570 0.007 0.000 2.333 406 I HA -0.145 4.024 4.170 -0.001 0.000 0.246 406 I C 2.593 178.730 176.117 0.034 0.000 1.106 406 I CA 1.234 62.548 61.300 0.024 0.000 1.411 406 I CB -0.584 37.429 38.000 0.022 0.000 1.082 406 I HN -0.073 nan 8.210 nan 0.000 0.420 407 E N 0.773 120.988 120.200 0.025 0.000 2.110 407 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 407 E C 1.595 178.216 176.600 0.034 0.000 0.988 407 E CA 1.151 57.568 56.400 0.029 0.000 0.804 407 E CB -0.029 29.684 29.700 0.022 0.000 0.745 407 E HN 0.439 nan 8.360 nan 0.000 0.458 408 D N 0.655 121.072 120.400 0.028 0.000 2.117 408 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 408 D C 1.967 178.289 176.300 0.037 0.000 0.987 408 D CA 0.877 54.894 54.000 0.029 0.000 0.829 408 D CB -0.121 40.691 40.800 0.020 0.000 0.961 408 D HN 0.224 nan 8.370 nan 0.000 0.460 409 I N 0.545 121.140 120.570 0.042 0.000 2.315 409 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 409 I C 2.558 178.714 176.117 0.065 0.000 1.117 409 I CA 0.820 62.152 61.300 0.054 0.000 1.404 409 I CB -0.237 37.803 38.000 0.066 0.000 1.071 409 I HN -0.019 nan 8.210 nan 0.000 0.419 410 Q N 0.806 120.646 119.800 0.066 0.000 2.167 410 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 410 Q C 1.588 177.638 176.000 0.083 0.000 0.970 410 Q CA 1.436 57.284 55.803 0.075 0.000 0.855 410 Q CB 0.118 28.895 28.738 0.066 0.000 0.911 410 Q HN 0.479 nan 8.270 nan 0.000 0.438 411 D N 0.237 120.679 120.400 0.070 0.000 2.144 411 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 411 D C 1.593 177.936 176.300 0.072 0.000 0.978 411 D CA 0.750 54.795 54.000 0.074 0.000 0.833 411 D CB -0.323 40.510 40.800 0.056 0.000 0.961 411 D HN 0.276 nan 8.370 nan 0.000 0.470 412 N N 1.051 119.787 118.700 0.061 0.000 2.106 412 N HA -0.090 4.650 4.740 -0.001 0.000 0.188 412 N C 2.115 177.667 175.510 0.069 0.000 1.029 412 N CA 0.545 53.628 53.050 0.054 0.000 0.848 412 N CB -0.219 38.296 38.487 0.046 0.000 1.007 412 N HN 0.188 nan 8.380 nan 0.000 0.423 413 L N 0.643 121.918 121.223 0.086 0.000 2.042 413 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 413 L C 2.491 179.441 176.870 0.133 0.000 1.076 413 L CA 0.787 55.692 54.840 0.108 0.000 0.749 413 L CB -0.491 41.636 42.059 0.114 0.000 0.893 413 L HN 0.169 nan 8.230 nan 0.000 0.432 414 L N -0.761 120.553 121.223 0.151 0.000 2.042 414 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 414 L C 2.754 179.688 176.870 0.108 0.000 1.076 414 L CA 1.382 56.360 54.840 0.230 0.000 0.749 414 L CB -0.470 41.741 42.059 0.254 0.000 0.893 414 L HN 0.341 nan 8.230 nan 0.000 0.432 415 Q N -0.575 119.253 119.800 0.047 0.000 2.050 415 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 415 Q C 2.432 178.396 176.000 -0.059 0.000 0.980 415 Q CA 1.647 57.430 55.803 -0.033 0.000 0.840 415 Q CB -0.233 28.502 28.738 -0.005 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.424 416 A N 0.798 123.620 122.820 0.003 0.000 1.883 416 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 416 A C 2.018 179.600 177.584 -0.003 0.000 1.186 416 A CA 1.335 53.379 52.037 0.013 0.000 0.624 416 A CB -0.713 18.322 19.000 0.059 0.000 0.822 416 A HN 0.374 nan 8.150 nan 0.000 0.444 417 L N 0.087 121.331 121.223 0.034 0.000 2.083 417 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 417 L C 2.225 179.019 176.870 -0.126 0.000 1.083 417 L CA 2.662 57.540 54.840 0.063 0.000 0.752 417 L CB -0.688 41.531 42.059 0.266 0.000 0.899 417 L HN 0.623 nan 8.230 nan 0.000 0.433 418 E N -0.775 119.155 120.200 -0.451 0.000 2.017 418 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 418 E C 2.210 178.595 176.600 -0.359 0.000 0.997 418 E CA 1.667 57.560 56.400 -0.844 0.000 0.804 418 E CB -0.319 28.779 29.700 -1.003 0.000 0.757 418 E HN 0.424 nan 8.360 nan 0.000 0.448 419 L N 1.386 122.477 121.223 -0.220 0.000 2.012 419 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 419 L C 2.529 179.355 176.870 -0.074 0.000 1.073 419 L CA 2.226 56.995 54.840 -0.118 0.000 0.748 419 L CB -0.803 41.211 42.059 -0.076 0.000 0.891 419 L HN 0.209 nan 8.230 nan 0.000 0.431 420 Q N -0.276 119.491 119.800 -0.055 0.000 2.077 420 Q HA -0.227 4.113 4.340 -0.001 0.000 0.206 420 Q C 2.084 178.089 176.000 0.008 0.000 0.989 420 Q CA 2.485 58.277 55.803 -0.018 0.000 0.853 420 Q CB -0.656 28.082 28.738 -0.000 0.000 0.907 420 Q HN 0.631 nan 8.270 nan 0.000 0.418 421 L N 0.146 121.367 121.223 -0.004 0.000 2.056 421 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 421 L C 2.658 179.559 176.870 0.053 0.000 1.078 421 L CA 1.650 56.511 54.840 0.036 0.000 0.749 421 L CB -0.630 41.426 42.059 -0.004 0.000 0.901 421 L HN 0.304 nan 8.230 nan 0.000 0.433 422 K N 0.819 121.210 120.400 -0.014 0.000 2.063 422 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 422 K C 2.064 178.666 176.600 0.003 0.000 1.048 422 K CA 1.455 57.735 56.287 -0.012 0.000 0.928 422 K CB -0.045 32.425 32.500 -0.050 0.000 0.713 422 K HN 0.276 nan 8.250 nan 0.000 0.442 423 L N 0.321 121.542 121.223 -0.005 0.000 2.209 423 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 423 L C 2.043 178.897 176.870 -0.025 0.000 1.094 423 L CA 0.686 55.517 54.840 -0.015 0.000 0.790 423 L CB -0.203 41.843 42.059 -0.022 0.000 0.932 423 L HN 0.245 nan 8.230 nan 0.000 0.447 424 N N -0.977 117.725 118.700 0.003 0.000 2.388 424 N HA -0.054 4.685 4.740 -0.001 0.000 0.176 424 N C 0.076 175.410 175.510 -0.292 0.000 1.062 424 N CA 0.554 53.546 53.050 -0.096 0.000 0.895 424 N CB 0.295 38.759 38.487 -0.037 0.000 1.018 424 N HN 0.262 nan 8.380 nan 0.000 0.456 425 H N -1.455 117.584 119.070 -0.052 0.000 2.439 425 H HA 0.343 4.898 4.556 -0.001 0.000 0.230 425 H C -1.944 173.362 175.328 -0.038 0.000 1.420 425 H CA -1.556 54.464 56.048 -0.048 0.000 1.305 425 H CB 1.317 31.046 29.762 -0.054 0.000 1.667 425 H HN 0.155 nan 8.280 nan 0.000 0.515 426 P HA -0.219 nan 4.420 nan 0.000 0.217 426 P C 1.618 178.927 177.300 0.015 0.000 1.148 426 P CA 1.268 64.374 63.100 0.009 0.000 0.828 426 P CB 0.481 32.172 31.700 -0.016 0.000 0.783 427 E N -0.767 119.441 120.200 0.014 0.000 2.481 427 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 427 E C 0.420 177.033 176.600 0.022 0.000 1.047 427 E CA 0.474 56.880 56.400 0.011 0.000 0.867 427 E CB -0.635 29.064 29.700 -0.001 0.000 0.858 427 E HN 0.017 nan 8.360 nan 0.000 0.513 428 S N 1.389 117.117 115.700 0.047 0.000 2.835 428 S HA 0.171 4.640 4.470 -0.001 0.000 0.286 428 S C -0.251 174.360 174.600 0.019 0.000 1.194 428 S CA -0.368 57.852 58.200 0.033 0.000 1.031 428 S CB -0.183 63.047 63.200 0.050 0.000 1.216 428 S HN 0.233 nan 8.310 nan 0.000 0.502 429 S N 3.467 119.174 115.700 0.012 0.000 2.544 429 S HA 0.099 4.569 4.470 -0.001 0.000 0.290 429 S C 0.628 175.236 174.600 0.014 0.000 1.276 429 S CA 0.406 58.614 58.200 0.014 0.000 1.075 429 S CB -0.109 63.097 63.200 0.010 0.000 0.849 429 S HN 0.865 nan 8.310 nan 0.000 0.494 430 Q N 1.932 121.752 119.800 0.034 0.000 2.494 430 Q HA -0.177 4.163 4.340 -0.001 0.000 0.272 430 Q C 0.365 176.383 176.000 0.030 0.000 1.145 430 Q CA 0.779 56.611 55.803 0.048 0.000 0.943 430 Q CB -1.886 26.868 28.738 0.028 0.000 1.338 430 Q HN 0.758 nan 8.270 nan 0.000 0.492 431 L N -0.897 120.337 121.223 0.018 0.000 2.093 431 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 431 L C 1.581 178.453 176.870 0.005 0.000 1.085 431 L CA 2.249 57.061 54.840 -0.046 0.000 0.755 431 L CB -0.462 41.526 42.059 -0.118 0.000 0.904 431 L HN 0.502 nan 8.230 nan 0.000 0.435 432 F N 0.656 120.556 119.950 -0.083 0.000 2.065 432 F HA -0.262 4.265 4.527 -0.001 0.000 0.298 432 F C 2.343 178.128 175.800 -0.025 0.000 1.112 432 F CA 1.792 59.762 58.000 -0.049 0.000 1.212 432 F CB -0.973 38.017 39.000 -0.016 0.000 0.975 432 F HN 0.163 nan 8.300 nan 0.000 0.476 433 A N 0.439 123.224 122.820 -0.059 0.000 1.902 433 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 433 A C 2.261 179.768 177.584 -0.128 0.000 1.181 433 A CA 1.654 53.597 52.037 -0.157 0.000 0.623 433 A CB -0.598 18.380 19.000 -0.037 0.000 0.818 433 A HN 0.320 nan 8.150 nan 0.000 0.443 434 K N -0.514 119.835 120.400 -0.084 0.000 2.063 434 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 434 K C 1.890 178.427 176.600 -0.104 0.000 1.048 434 K CA 1.369 57.606 56.287 -0.083 0.000 0.928 434 K CB -0.942 31.504 32.500 -0.090 0.000 0.713 434 K HN 0.474 nan 8.250 nan 0.000 0.442 435 L N 1.378 122.506 121.223 -0.159 0.000 2.056 435 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 435 L C 2.065 178.881 176.870 -0.090 0.000 1.078 435 L CA 1.343 56.057 54.840 -0.211 0.000 0.749 435 L CB -0.518 41.342 42.059 -0.332 0.000 0.901 435 L HN 0.060 nan 8.230 nan 0.000 0.433 436 L N -0.948 120.207 121.223 -0.113 0.000 2.131 436 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 436 L C 2.576 179.476 176.870 0.050 0.000 1.092 436 L CA 1.306 56.133 54.840 -0.021 0.000 0.759 436 L CB -0.638 41.284 42.059 -0.227 0.000 0.903 436 L HN 0.417 nan 8.230 nan 0.000 0.435 437 Q N -0.298 119.512 119.800 0.016 0.000 2.172 437 Q HA -0.127 4.213 4.340 -0.001 0.000 0.200 437 Q C 1.986 178.057 176.000 0.119 0.000 0.964 437 Q CA 0.702 56.534 55.803 0.049 0.000 0.855 437 Q CB 0.023 28.773 28.738 0.021 0.000 0.918 437 Q HN 0.284 nan 8.270 nan 0.000 0.444 438 K N 0.686 121.191 120.400 0.175 0.000 2.360 438 K HA -0.118 4.201 4.320 -0.001 0.000 0.201 438 K C 1.654 178.445 176.600 0.319 0.000 1.046 438 K CA 0.840 57.316 56.287 0.316 0.000 0.940 438 K CB -0.201 32.579 32.500 0.468 0.000 0.748 438 K HN 0.332 nan 8.250 nan 0.000 0.465 439 M N 0.323 120.082 119.600 0.265 0.000 2.446 439 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 439 M C 1.961 178.316 176.300 0.093 0.000 1.066 439 M CA 1.211 56.629 55.300 0.198 0.000 1.087 439 M CB -0.016 32.690 32.600 0.178 0.000 1.406 439 M HN 0.038 nan 8.290 nan 0.000 0.459 440 T N -0.657 113.951 114.554 0.090 0.000 3.009 440 T HA -0.086 4.264 4.350 -0.001 0.000 0.258 440 T C 1.269 175.989 174.700 0.032 0.000 1.063 440 T CA 1.150 63.280 62.100 0.051 0.000 1.139 440 T CB -0.143 68.754 68.868 0.049 0.000 0.890 440 T HN 0.400 nan 8.240 nan 0.000 0.471 441 D N 1.078 121.518 120.400 0.067 0.000 2.178 441 D HA -0.027 4.613 4.640 -0.001 0.000 0.201 441 D C 2.063 178.257 176.300 -0.177 0.000 0.980 441 D CA 0.833 54.856 54.000 0.038 0.000 0.842 441 D CB 0.005 40.968 40.800 0.271 0.000 0.948 441 D HN 0.424 nan 8.370 nan 0.000 0.472 442 L N 0.553 121.632 121.223 -0.240 0.000 2.027 442 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 442 L C 2.682 179.493 176.870 -0.099 0.000 1.074 442 L CA 0.749 55.407 54.840 -0.304 0.000 0.745 442 L CB -0.289 41.640 42.059 -0.216 0.000 0.898 442 L HN -0.113 nan 8.230 nan 0.000 0.433 443 R N 0.179 120.656 120.500 -0.039 0.000 2.091 443 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 443 R C 2.263 178.559 176.300 -0.007 0.000 1.136 443 R CA 1.193 57.296 56.100 0.005 0.000 0.959 443 R CB -0.467 29.841 30.300 0.014 0.000 0.856 443 R HN 0.484 nan 8.270 nan 0.000 0.437 444 Q N 0.216 119.996 119.800 -0.033 0.000 2.119 444 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 444 Q C 2.308 178.266 176.000 -0.069 0.000 0.972 444 Q CA 1.046 56.825 55.803 -0.040 0.000 0.847 444 Q CB -0.228 28.489 28.738 -0.034 0.000 0.903 444 Q HN 0.417 nan 8.270 nan 0.000 0.433 445 I N 0.156 120.654 120.570 -0.121 0.000 2.202 445 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 445 I C 2.311 178.366 176.117 -0.103 0.000 1.091 445 I CA 0.729 61.904 61.300 -0.208 0.000 1.368 445 I CB -0.385 37.341 38.000 -0.457 0.000 1.058 445 I HN -0.039 nan 8.210 nan 0.000 0.410 446 V N 0.661 120.600 119.914 0.041 0.000 2.255 446 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 446 V C 2.514 178.643 176.094 0.058 0.000 1.051 446 V CA 2.596 64.985 62.300 0.150 0.000 1.018 446 V CB -1.166 30.753 31.823 0.160 0.000 0.641 446 V HN 0.469 nan 8.190 nan 0.000 0.445 447 T N -0.110 114.453 114.554 0.015 0.000 2.580 447 T HA -0.261 4.089 4.350 -0.001 0.000 0.265 447 T C 1.809 176.478 174.700 -0.052 0.000 1.063 447 T CA 2.037 64.126 62.100 -0.018 0.000 1.170 447 T CB -0.400 68.455 68.868 -0.021 0.000 0.863 447 T HN 0.623 nan 8.240 nan 0.000 0.418 448 E N -0.044 120.113 120.200 -0.071 0.000 2.130 448 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 448 E C 2.189 178.689 176.600 -0.166 0.000 0.998 448 E CA 1.132 57.454 56.400 -0.131 0.000 0.806 448 E CB -0.241 29.371 29.700 -0.147 0.000 0.738 448 E HN 0.534 nan 8.360 nan 0.000 0.459 449 H N 0.671 119.644 119.070 -0.162 0.000 2.357 449 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 449 H C 2.089 177.371 175.328 -0.077 0.000 1.082 449 H CA 1.282 57.281 56.048 -0.082 0.000 1.342 449 H CB 0.074 29.855 29.762 0.032 0.000 1.389 449 H HN 0.008 nan 8.280 nan 0.000 0.511 450 V N 2.176 122.072 119.914 -0.030 0.000 2.343 450 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 450 V C 2.812 178.794 176.094 -0.187 0.000 1.051 450 V CA 2.197 64.373 62.300 -0.207 0.000 1.036 450 V CB -0.580 31.100 31.823 -0.237 0.000 0.654 450 V HN 0.593 nan 8.190 nan 0.000 0.451 451 Q N 0.040 119.747 119.800 -0.155 0.000 2.083 451 Q HA -0.106 4.234 4.340 -0.001 0.000 0.198 451 Q C 2.180 178.078 176.000 -0.169 0.000 0.969 451 Q CA 1.566 57.282 55.803 -0.144 0.000 0.838 451 Q CB -0.521 28.141 28.738 -0.127 0.000 0.900 451 Q HN 0.516 nan 8.270 nan 0.000 0.436 452 L N 0.261 121.333 121.223 -0.251 0.000 2.265 452 L HA -0.136 4.203 4.340 -0.001 0.000 0.215 452 L C 2.299 179.151 176.870 -0.031 0.000 1.117 452 L CA 0.340 54.988 54.840 -0.320 0.000 0.782 452 L CB -0.305 41.218 42.059 -0.894 0.000 0.914 452 L HN 0.230 nan 8.230 nan 0.000 0.441 453 L N -0.845 120.353 121.223 -0.042 0.000 2.179 453 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 453 L C 2.576 179.404 176.870 -0.071 0.000 1.096 453 L CA 1.429 56.258 54.840 -0.018 0.000 0.779 453 L CB -0.398 41.607 42.059 -0.090 0.000 0.922 453 L HN 0.184 nan 8.230 nan 0.000 0.443 454 Q N -0.959 118.786 119.800 -0.092 0.000 2.172 454 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 454 Q C 2.265 178.218 176.000 -0.078 0.000 0.964 454 Q CA 1.351 57.109 55.803 -0.076 0.000 0.855 454 Q CB -0.168 28.524 28.738 -0.077 0.000 0.918 454 Q HN 0.417 nan 8.270 nan 0.000 0.444 455 V N 1.022 120.877 119.914 -0.098 0.000 2.358 455 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 455 V C 2.264 178.286 176.094 -0.121 0.000 1.047 455 V CA 1.365 63.602 62.300 -0.104 0.000 1.035 455 V CB -0.505 31.244 31.823 -0.124 0.000 0.658 455 V HN 0.273 nan 8.190 nan 0.000 0.452 456 I N 0.036 120.499 120.570 -0.177 0.000 2.394 456 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 456 I C 2.542 178.587 176.117 -0.120 0.000 1.136 456 I CA 1.274 62.430 61.300 -0.240 0.000 1.425 456 I CB -0.414 37.289 38.000 -0.494 0.000 1.079 456 I HN 0.260 nan 8.210 nan 0.000 0.425 457 K N 2.480 122.831 120.400 -0.083 0.000 2.020 457 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 457 K C 1.907 178.494 176.600 -0.022 0.000 1.050 457 K CA 1.927 58.196 56.287 -0.031 0.000 0.929 457 K CB -0.181 32.307 32.500 -0.020 0.000 0.714 457 K HN 0.442 nan 8.250 nan 0.000 0.443 458 K N -1.267 119.114 120.400 -0.031 0.000 2.379 458 K HA 0.067 4.387 4.320 -0.001 0.000 0.194 458 K C 1.091 177.679 176.600 -0.019 0.000 1.031 458 K CA 1.099 57.374 56.287 -0.021 0.000 1.037 458 K CB 0.323 32.810 32.500 -0.022 0.000 0.824 458 K HN 0.225 nan 8.250 nan 0.000 0.516 459 T N -2.090 112.448 114.554 -0.027 0.000 3.069 459 T HA 0.155 4.504 4.350 -0.001 0.000 0.252 459 T C 0.254 174.956 174.700 0.004 0.000 1.053 459 T CA -0.236 61.856 62.100 -0.014 0.000 0.964 459 T CB 0.180 69.035 68.868 -0.022 0.000 1.005 459 T HN 0.116 nan 8.240 nan 0.000 0.532 460 E N 1.522 121.724 120.200 0.003 0.000 4.139 460 E HA 0.226 4.576 4.350 -0.001 0.000 0.227 460 E C 1.208 177.820 176.600 0.020 0.000 1.187 460 E CA 0.030 56.444 56.400 0.024 0.000 1.324 460 E CB 0.106 29.838 29.700 0.054 0.000 1.207 460 E HN 0.386 nan 8.360 nan 0.000 0.422 461 T N -1.849 112.714 114.554 0.014 0.000 2.897 461 T HA -0.217 4.132 4.350 -0.001 0.000 0.271 461 T C 1.274 175.987 174.700 0.022 0.000 1.084 461 T CA 1.502 63.612 62.100 0.016 0.000 1.123 461 T CB -0.097 68.778 68.868 0.011 0.000 0.865 461 T HN 0.342 nan 8.240 nan 0.000 0.496 462 D N -0.205 120.209 120.400 0.023 0.000 2.355 462 D HA 0.051 4.691 4.640 -0.001 0.000 0.218 462 D C 0.825 177.147 176.300 0.036 0.000 1.004 462 D CA -0.129 53.886 54.000 0.025 0.000 0.880 462 D CB -0.213 40.599 40.800 0.019 0.000 0.911 462 D HN 0.419 nan 8.370 nan 0.000 0.528 463 M N 1.940 121.568 119.600 0.046 0.000 2.188 463 M HA 0.174 4.654 4.480 -0.001 0.000 0.357 463 M C -0.192 176.158 176.300 0.083 0.000 1.204 463 M CA -0.346 54.997 55.300 0.071 0.000 1.095 463 M CB 1.369 34.020 32.600 0.084 0.000 1.604 463 M HN -0.061 nan 8.290 nan 0.000 0.464 464 S N 4.579 120.339 115.700 0.099 0.000 2.713 464 S HA 0.786 5.256 4.470 -0.001 0.000 0.283 464 S C -0.851 173.839 174.600 0.150 0.000 1.161 464 S CA -0.977 57.283 58.200 0.100 0.000 0.999 464 S CB 1.932 65.175 63.200 0.073 0.000 1.039 464 S HN 0.714 nan 8.310 nan 0.000 0.548 465 L N 1.381 122.688 121.223 0.140 0.000 2.438 465 L HA 0.390 4.729 4.340 -0.001 0.000 0.270 465 L C -0.600 176.365 176.870 0.158 0.000 0.972 465 L CA -0.408 54.545 54.840 0.189 0.000 0.831 465 L CB 1.685 43.873 42.059 0.214 0.000 1.273 465 L HN 0.987 nan 8.230 nan 0.000 0.405 466 H N 6.205 125.323 119.070 0.080 0.000 3.125 466 H HA 0.046 4.601 4.556 -0.001 0.000 0.310 466 H C -1.876 173.463 175.328 0.017 0.000 0.980 466 H CA -0.523 55.548 56.048 0.038 0.000 1.422 466 H CB 1.210 30.974 29.762 0.004 0.000 1.432 466 H HN 0.513 nan 8.280 nan 0.000 0.577 467 P HA -0.209 nan 4.420 nan 0.000 0.217 467 P C 1.985 179.370 177.300 0.140 0.000 1.148 467 P CA 0.510 63.657 63.100 0.079 0.000 0.828 467 P CB 0.299 31.990 31.700 -0.014 0.000 0.783 468 L N -0.909 120.505 121.223 0.319 0.000 1.994 468 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 468 L C 1.894 178.722 176.870 -0.070 0.000 1.071 468 L CA 2.244 57.127 54.840 0.073 0.000 0.745 468 L CB -1.503 40.514 42.059 -0.069 0.000 0.892 468 L HN -0.024 nan 8.230 nan 0.000 0.431 469 L N -0.036 121.135 121.223 -0.087 0.000 2.093 469 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 469 L C 2.769 179.481 176.870 -0.262 0.000 1.085 469 L CA 1.637 56.307 54.840 -0.284 0.000 0.755 469 L CB -1.068 40.890 42.059 -0.167 0.000 0.904 469 L HN 0.441 nan 8.230 nan 0.000 0.435 470 Q N -0.443 119.375 119.800 0.031 0.000 2.170 470 Q HA -0.253 4.086 4.340 -0.001 0.000 0.203 470 Q C 2.142 178.201 176.000 0.099 0.000 0.976 470 Q CA 1.737 57.627 55.803 0.146 0.000 0.858 470 Q CB 0.059 28.874 28.738 0.129 0.000 0.907 470 Q HN 0.631 nan 8.270 nan 0.000 0.433 471 E N 0.639 120.850 120.200 0.019 0.000 2.028 471 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 471 E C 1.902 178.487 176.600 -0.025 0.000 0.984 471 E CA 1.244 57.647 56.400 0.004 0.000 0.800 471 E CB -0.297 29.396 29.700 -0.011 0.000 0.758 471 E HN 0.641 nan 8.360 nan 0.000 0.448 472 I N -1.020 119.483 120.570 -0.113 0.000 3.456 472 I HA -0.042 4.127 4.170 -0.001 0.000 0.291 472 I C -0.204 175.916 176.117 0.005 0.000 1.307 472 I CA 0.349 61.568 61.300 -0.135 0.000 1.333 472 I CB -0.229 37.641 38.000 -0.218 0.000 1.032 472 I HN -0.027 nan 8.210 nan 0.000 0.506 473 Y N 2.322 122.612 120.300 -0.017 0.000 2.960 473 Y HA 0.481 5.030 4.550 -0.001 0.000 0.343 473 Y C -0.267 175.620 175.900 -0.021 0.000 1.106 473 Y CA -1.546 56.544 58.100 -0.016 0.000 1.221 473 Y CB 0.315 38.793 38.460 0.029 0.000 1.232 473 Y HN 0.055 nan 8.280 nan 0.000 0.577 474 K N 1.756 122.219 120.400 0.105 0.000 2.357 474 K HA 0.241 4.560 4.320 -0.001 0.000 0.251 474 K C -0.288 176.339 176.600 0.045 0.000 1.069 474 K CA -0.451 55.870 56.287 0.057 0.000 0.994 474 K CB 0.223 32.745 32.500 0.037 0.000 1.411 474 K HN 0.398 nan 8.250 nan 0.000 0.450 475 D N 1.377 121.792 120.400 0.025 0.000 2.144 475 D HA -0.035 4.604 4.640 -0.001 0.000 0.231 475 D C 0.781 177.103 176.300 0.037 0.000 1.397 475 D CA 0.655 54.656 54.000 0.003 0.000 0.898 475 D CB 0.256 41.045 40.800 -0.017 0.000 1.338 475 D HN 0.421 nan 8.370 nan 0.000 0.530 476 L N 0.000 121.239 121.223 0.027 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.866 54.840 0.043 0.000 0.813 476 L CB 0.000 42.090 42.059 0.051 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502