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 1s3l_1_B DATA FIRST_RESID 201 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.319 176.300 0.032 0.000 1.140 201 M CA 0.000 55.316 55.300 0.027 0.000 0.988 201 M CB 0.000 32.619 32.600 0.032 0.000 1.302 202 K N 1.252 121.664 120.400 0.019 0.000 2.397 202 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 202 K C -0.663 175.932 176.600 -0.009 0.000 0.932 202 K CA -0.512 55.787 56.287 0.019 0.000 0.795 202 K CB 2.872 35.385 32.500 0.021 0.000 1.159 202 K HN 0.142 nan 8.250 nan 0.000 0.424 203 I N 1.765 122.333 120.570 -0.002 0.000 2.389 203 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 203 I C 0.604 176.655 176.117 -0.109 0.000 0.999 203 I CA -0.901 60.361 61.300 -0.064 0.000 1.129 203 I CB 1.843 39.828 38.000 -0.025 0.000 1.288 203 I HN 0.647 nan 8.210 nan 0.000 0.444 204 G N 6.943 115.538 108.800 -0.342 0.000 2.432 204 G HA2 0.630 4.590 3.960 -0.000 0.000 0.257 204 G HA3 0.630 4.590 3.960 -0.000 0.000 0.257 204 G C -0.560 174.118 174.900 -0.371 0.000 1.238 204 G CA -0.270 44.427 45.100 -0.672 0.000 0.838 204 G HN 0.545 nan 8.290 nan 0.000 0.547 205 I N 2.256 122.793 120.570 -0.055 0.000 2.534 205 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 205 I C 0.101 176.302 176.117 0.140 0.000 1.077 205 I CA -0.569 60.761 61.300 0.049 0.000 1.051 205 I CB 2.074 40.174 38.000 0.167 0.000 1.234 205 I HN 0.638 nan 8.210 nan 0.000 0.425 206 M N 3.928 123.534 119.600 0.010 0.000 2.813 206 M HA 0.827 5.307 4.480 -0.000 0.000 0.270 206 M C -1.319 174.778 176.300 -0.339 0.000 1.267 206 M CA -0.485 54.779 55.300 -0.061 0.000 0.822 206 M CB 2.594 35.227 32.600 0.056 0.000 1.671 206 M HN 0.481 nan 8.290 nan 0.000 0.468 207 S N -0.835 114.613 115.700 -0.419 0.000 2.611 207 S HA 0.398 4.868 4.470 -0.000 0.000 0.270 207 S C -1.741 172.668 174.600 -0.320 0.000 1.131 207 S CA 0.154 58.051 58.200 -0.506 0.000 0.826 207 S CB 1.276 64.332 63.200 -0.240 0.000 1.095 207 S HN 1.052 nan 8.310 nan 0.000 0.461 208 D N 0.998 121.268 120.400 -0.217 0.000 2.697 208 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 208 D C 1.174 177.452 176.300 -0.037 0.000 1.167 208 D CA 1.354 55.295 54.000 -0.099 0.000 0.656 208 D CB -1.152 39.731 40.800 0.140 0.000 1.025 208 D HN 0.675 nan 8.370 nan 0.000 0.419 209 T N -3.771 110.738 114.554 -0.076 0.000 2.915 209 T HA -0.228 4.121 4.350 -0.000 0.000 0.269 209 T C 0.924 175.716 174.700 0.153 0.000 1.071 209 T CA 0.871 63.010 62.100 0.065 0.000 1.132 209 T CB -0.079 68.927 68.868 0.230 0.000 0.878 209 T HN 0.548 nan 8.240 nan 0.000 0.479 210 H N 2.340 121.498 119.070 0.147 0.000 2.527 210 H HA -0.143 4.413 4.556 -0.001 0.000 0.321 210 H C 0.010 175.495 175.328 0.262 0.000 1.092 210 H CA 0.948 57.121 56.048 0.209 0.000 1.118 210 H CB -1.958 27.984 29.762 0.300 0.000 1.536 210 H HN 0.518 nan 8.280 nan 0.000 0.407 211 D N -1.724 118.805 120.400 0.215 0.000 3.070 211 D HA -0.246 4.393 4.640 -0.000 0.000 0.220 211 D C 0.398 176.876 176.300 0.295 0.000 1.176 211 D CA 1.556 55.669 54.000 0.188 0.000 0.924 211 D CB -1.792 39.178 40.800 0.285 0.000 1.124 211 D HN 0.831 nan 8.370 nan 0.000 0.411 212 H N 0.456 119.627 119.070 0.169 0.000 3.092 212 H HA 0.180 4.735 4.556 -0.001 0.000 0.263 212 H C 1.537 176.905 175.328 0.066 0.000 1.611 212 H CA -0.755 55.354 56.048 0.102 0.000 1.457 212 H CB -0.114 29.599 29.762 -0.081 0.000 1.731 212 H HN -0.101 nan 8.280 nan 0.000 0.532 213 L N 5.879 127.189 121.223 0.145 0.000 1.997 213 L HA -0.149 4.190 4.340 -0.000 0.000 0.216 213 L C -0.594 176.334 176.870 0.097 0.000 1.074 213 L CA 1.737 56.648 54.840 0.120 0.000 0.763 213 L CB -1.265 40.873 42.059 0.132 0.000 0.890 213 L HN 0.608 nan 8.230 nan 0.000 0.434 214 P HA -0.108 nan 4.420 nan 0.000 0.215 214 P C 1.184 178.577 177.300 0.154 0.000 1.153 214 P CA 1.349 64.506 63.100 0.094 0.000 0.853 214 P CB -0.041 31.695 31.700 0.060 0.000 0.788 215 N N -0.831 118.078 118.700 0.348 0.000 2.216 215 N HA -0.025 4.714 4.740 -0.000 0.000 0.183 215 N C 1.788 177.305 175.510 0.012 0.000 1.017 215 N CA 0.771 53.853 53.050 0.052 0.000 0.861 215 N CB -0.802 37.523 38.487 -0.270 0.000 0.986 215 N HN 0.169 nan 8.380 nan 0.000 0.428 216 I N 1.056 121.666 120.570 0.066 0.000 2.163 216 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 216 I C 2.309 178.392 176.117 -0.056 0.000 1.085 216 I CA 1.112 62.416 61.300 0.006 0.000 1.347 216 I CB -0.116 37.864 38.000 -0.033 0.000 1.044 216 I HN 0.098 nan 8.210 nan 0.000 0.408 217 R N 0.796 121.272 120.500 -0.041 0.000 2.081 217 R HA -0.161 4.178 4.340 -0.000 0.000 0.235 217 R C 2.295 178.561 176.300 -0.055 0.000 1.131 217 R CA 1.249 57.319 56.100 -0.050 0.000 0.960 217 R CB -0.284 30.002 30.300 -0.023 0.000 0.856 217 R HN 0.420 nan 8.270 nan 0.000 0.436 218 K N 0.313 120.678 120.400 -0.058 0.000 2.057 218 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 218 K C 2.208 178.706 176.600 -0.170 0.000 1.050 218 K CA 1.237 57.467 56.287 -0.094 0.000 0.935 218 K CB -0.153 32.292 32.500 -0.091 0.000 0.715 218 K HN 0.117 nan 8.250 nan 0.000 0.439 219 A N 1.894 124.598 122.820 -0.193 0.000 1.865 219 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 219 A C 2.167 179.525 177.584 -0.377 0.000 1.191 219 A CA 1.438 53.245 52.037 -0.385 0.000 0.623 219 A CB -0.699 18.194 19.000 -0.179 0.000 0.826 219 A HN 0.175 nan 8.150 nan 0.000 0.444 220 I N -0.431 120.111 120.570 -0.047 0.000 2.163 220 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 220 I C 2.573 178.716 176.117 0.043 0.000 1.085 220 I CA 1.856 63.224 61.300 0.114 0.000 1.347 220 I CB -0.568 37.470 38.000 0.064 0.000 1.044 220 I HN 0.462 nan 8.210 nan 0.000 0.408 221 E N 0.850 121.030 120.200 -0.034 0.000 2.058 221 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 221 E C 2.279 178.848 176.600 -0.052 0.000 0.997 221 E CA 1.477 57.859 56.400 -0.031 0.000 0.801 221 E CB -0.180 29.492 29.700 -0.047 0.000 0.746 221 E HN 0.514 nan 8.360 nan 0.000 0.450 222 I N 0.336 120.810 120.570 -0.159 0.000 2.286 222 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 222 I C 1.965 178.036 176.117 -0.075 0.000 1.115 222 I CA 0.939 62.122 61.300 -0.194 0.000 1.392 222 I CB -0.183 37.594 38.000 -0.371 0.000 1.065 222 I HN 0.039 nan 8.210 nan 0.000 0.418 223 F N 1.017 120.973 119.950 0.009 0.000 2.206 223 F HA -0.126 4.401 4.527 0.000 0.000 0.298 223 F C 2.350 178.160 175.800 0.016 0.000 1.090 223 F CA 0.884 58.894 58.000 0.017 0.000 1.323 223 F CB -1.095 37.932 39.000 0.044 0.000 1.028 223 F HN 0.112 nan 8.300 nan 0.000 0.492 224 N N 0.495 119.312 118.700 0.194 0.000 2.080 224 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 224 N C 1.383 176.936 175.510 0.072 0.000 1.036 224 N CA 1.526 54.644 53.050 0.112 0.000 0.846 224 N CB -0.736 37.799 38.487 0.081 0.000 1.015 224 N HN 0.161 nan 8.380 nan 0.000 0.423 225 D N 1.080 121.509 120.400 0.047 0.000 2.271 225 D HA -0.077 4.563 4.640 -0.000 0.000 0.207 225 D C 0.514 176.834 176.300 0.033 0.000 0.983 225 D CA 0.995 55.011 54.000 0.026 0.000 0.878 225 D CB 0.044 40.846 40.800 0.003 0.000 0.920 225 D HN 0.383 nan 8.370 nan 0.000 0.479 226 E N 0.283 120.518 120.200 0.058 0.000 2.267 226 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 226 E C 1.170 177.805 176.600 0.059 0.000 1.074 226 E CA -0.576 55.859 56.400 0.058 0.000 0.915 226 E CB 0.860 30.612 29.700 0.088 0.000 1.186 226 E HN -0.031 nan 8.360 nan 0.000 0.439 227 N N 0.032 118.758 118.700 0.043 0.000 2.006 227 N HA -0.129 4.611 4.740 -0.000 0.000 0.196 227 N C 0.240 175.772 175.510 0.036 0.000 1.070 227 N CA 0.902 53.971 53.050 0.033 0.000 0.859 227 N CB -0.354 38.146 38.487 0.022 0.000 1.060 227 N HN 0.204 nan 8.380 nan 0.000 0.424 228 V N 2.567 122.497 119.914 0.028 0.000 4.273 228 V HA -0.206 3.914 4.120 -0.000 0.000 0.450 228 V C 1.425 177.505 176.094 -0.023 0.000 0.683 228 V CA 1.001 63.300 62.300 -0.001 0.000 1.815 228 V CB -1.026 30.813 31.823 0.027 0.000 2.190 228 V HN 0.549 nan 8.190 nan 0.000 0.492 229 E N 3.049 123.226 120.200 -0.039 0.000 2.033 229 E HA -0.002 4.347 4.350 -0.000 0.000 0.189 229 E C 0.945 177.502 176.600 -0.072 0.000 0.979 229 E CA 1.097 57.472 56.400 -0.043 0.000 0.802 229 E CB 0.176 29.852 29.700 -0.040 0.000 0.763 229 E HN 0.986 nan 8.360 nan 0.000 0.449 230 T N -1.256 113.230 114.554 -0.112 0.000 2.916 230 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 230 T C -0.788 173.778 174.700 -0.224 0.000 1.064 230 T CA -0.934 61.077 62.100 -0.148 0.000 1.011 230 T CB 2.261 71.034 68.868 -0.159 0.000 1.152 230 T HN -0.012 nan 8.240 nan 0.000 0.510 231 V N 2.154 121.924 119.914 -0.240 0.000 2.638 231 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 231 V C -0.487 175.471 176.094 -0.227 0.000 1.052 231 V CA -0.919 61.176 62.300 -0.340 0.000 0.885 231 V CB 1.683 33.295 31.823 -0.352 0.000 0.999 231 V HN 0.867 nan 8.190 nan 0.000 0.424 232 I N 4.694 125.142 120.570 -0.204 0.000 2.377 232 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 232 I C -0.697 175.377 176.117 -0.072 0.000 0.987 232 I CA -0.524 60.701 61.300 -0.125 0.000 1.185 232 I CB 1.343 39.283 38.000 -0.100 0.000 1.341 232 I HN 0.610 nan 8.210 nan 0.000 0.455 233 H N 6.091 125.059 119.070 -0.169 0.000 2.970 233 H HA 0.263 4.819 4.556 -0.001 0.000 0.315 233 H C -0.180 174.996 175.328 -0.253 0.000 0.992 233 H CA -0.676 55.241 56.048 -0.218 0.000 1.363 233 H CB 1.728 31.326 29.762 -0.272 0.000 1.532 233 H HN 0.757 nan 8.280 nan 0.000 0.514 234 C N 2.973 122.213 119.300 -0.099 0.000 2.618 234 C HA 0.244 4.704 4.460 -0.000 0.000 0.264 234 C C 1.887 176.893 174.990 0.027 0.000 1.334 234 C CA 0.165 59.142 59.018 -0.067 0.000 1.731 234 C CB -1.095 26.565 27.740 -0.134 0.000 1.852 234 C HN 0.852 nan 8.230 nan 0.000 0.566 235 G N 0.847 109.637 108.800 -0.017 0.000 3.014 235 G HA2 0.060 4.020 3.960 -0.000 0.000 0.239 235 G HA3 0.060 4.020 3.960 -0.000 0.000 0.239 235 G C -0.535 174.169 174.900 -0.327 0.000 1.249 235 G CA 0.322 45.335 45.100 -0.144 0.000 0.867 235 G HN 0.391 nan 8.290 nan 0.000 0.607 236 D N 0.705 120.913 120.400 -0.321 0.000 2.485 236 D HA 0.293 4.933 4.640 -0.000 0.000 0.256 236 D C 0.957 177.061 176.300 -0.327 0.000 1.141 236 D CA -0.374 53.412 54.000 -0.357 0.000 0.942 236 D CB 0.415 40.917 40.800 -0.497 0.000 1.003 236 D HN 0.198 nan 8.370 nan 0.000 0.507 237 F N 0.923 120.811 119.950 -0.103 0.000 2.102 237 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 237 F C 2.345 178.064 175.800 -0.136 0.000 1.105 237 F CA 0.478 58.410 58.000 -0.113 0.000 1.239 237 F CB -0.173 38.686 39.000 -0.235 0.000 0.991 237 F HN 0.170 nan 8.300 nan 0.000 0.474 238 V N -2.042 117.942 119.914 0.115 0.000 0.611 238 V HA -0.328 3.792 4.120 -0.000 0.000 0.092 238 V C 0.390 176.482 176.094 -0.003 0.000 1.667 238 V CA 1.245 63.569 62.300 0.040 0.000 3.340 238 V CB -1.461 30.390 31.823 0.047 0.000 0.619 238 V HN 0.252 nan 8.190 nan 0.000 0.635 239 S N 0.737 116.380 115.700 -0.095 0.000 2.541 239 S HA 0.575 5.044 4.470 -0.000 0.000 0.283 239 S C 0.596 174.999 174.600 -0.329 0.000 1.196 239 S CA -0.057 58.037 58.200 -0.178 0.000 1.062 239 S CB 1.807 64.949 63.200 -0.097 0.000 1.009 239 S HN 0.506 nan 8.310 nan 0.000 0.502 240 L N 1.815 122.859 121.223 -0.299 0.000 2.089 240 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 240 L C 2.180 178.852 176.870 -0.330 0.000 1.079 240 L CA 1.802 56.345 54.840 -0.495 0.000 0.758 240 L CB -0.395 41.202 42.059 -0.771 0.000 0.891 240 L HN 0.896 nan 8.230 nan 0.000 0.433 241 F N -1.897 118.005 119.950 -0.080 0.000 2.408 241 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 241 F C 1.908 177.798 175.800 0.151 0.000 1.090 241 F CA 0.717 58.792 58.000 0.125 0.000 1.427 241 F CB -1.343 37.719 39.000 0.104 0.000 1.070 241 F HN -0.223 nan 8.300 nan 0.000 0.549 242 V N 1.383 120.989 119.914 -0.513 0.000 2.427 242 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 242 V C 2.641 178.795 176.094 0.101 0.000 1.051 242 V CA 1.333 63.480 62.300 -0.255 0.000 1.048 242 V CB -0.613 31.100 31.823 -0.182 0.000 0.666 242 V HN 0.375 nan 8.190 nan 0.000 0.456 243 I N 0.270 120.933 120.570 0.155 0.000 2.335 243 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 243 I C 2.426 178.759 176.117 0.361 0.000 1.129 243 I CA 1.623 63.119 61.300 0.326 0.000 1.402 243 I CB -1.195 36.926 38.000 0.203 0.000 1.069 243 I HN 0.326 nan 8.210 nan 0.000 0.424 244 K N 1.476 122.077 120.400 0.335 0.000 2.032 244 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 244 K C 1.942 178.618 176.600 0.126 0.000 1.048 244 K CA 1.271 57.696 56.287 0.230 0.000 0.927 244 K CB -0.158 32.493 32.500 0.251 0.000 0.712 244 K HN 0.164 nan 8.250 nan 0.000 0.441 245 E N -0.463 119.768 120.200 0.052 0.000 2.273 245 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 245 E C 1.471 177.940 176.600 -0.218 0.000 1.002 245 E CA 0.934 57.263 56.400 -0.118 0.000 0.828 245 E CB -0.198 29.354 29.700 -0.247 0.000 0.747 245 E HN 0.349 nan 8.360 nan 0.000 0.491 246 F N 0.870 120.872 119.950 0.086 0.000 2.811 246 F HA 0.046 4.573 4.527 0.000 0.000 0.301 246 F C 1.979 177.811 175.800 0.053 0.000 1.151 246 F CA 0.313 58.359 58.000 0.077 0.000 1.412 246 F CB 0.032 39.072 39.000 0.067 0.000 1.113 246 F HN -0.007 nan 8.300 nan 0.000 0.579 247 E N -0.053 120.237 120.200 0.150 0.000 2.208 247 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 247 E C 1.499 178.143 176.600 0.074 0.000 0.988 247 E CA 0.621 57.077 56.400 0.093 0.000 0.828 247 E CB -0.125 29.605 29.700 0.049 0.000 0.763 247 E HN 0.335 nan 8.360 nan 0.000 0.478 248 N N 0.792 119.529 118.700 0.061 0.000 2.521 248 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 248 N C 0.032 175.589 175.510 0.078 0.000 1.146 248 N CA 0.225 53.303 53.050 0.048 0.000 0.893 248 N CB 0.180 38.678 38.487 0.018 0.000 0.975 248 N HN 0.098 nan 8.380 nan 0.000 0.451 249 L N 2.086 123.387 121.223 0.129 0.000 2.265 249 L HA 0.233 4.573 4.340 -0.000 0.000 0.288 249 L C -0.183 176.756 176.870 0.116 0.000 1.058 249 L CA -0.334 54.606 54.840 0.167 0.000 0.809 249 L CB 0.579 42.814 42.059 0.293 0.000 1.179 249 L HN -0.106 nan 8.230 nan 0.000 0.429 250 N N 5.968 124.724 118.700 0.093 0.000 3.243 250 N HA 0.477 5.217 4.740 -0.000 0.000 0.310 250 N C -0.547 174.990 175.510 0.045 0.000 1.313 250 N CA 0.288 53.374 53.050 0.059 0.000 1.204 250 N CB 0.160 38.677 38.487 0.049 0.000 1.483 250 N HN 0.679 nan 8.380 nan 0.000 0.553 251 A N 0.638 123.482 122.820 0.039 0.000 2.597 251 A HA 0.333 4.653 4.320 -0.000 0.000 0.292 251 A C -0.709 176.868 177.584 -0.011 0.000 1.057 251 A CA -1.058 50.980 52.037 0.003 0.000 0.674 251 A CB 1.075 20.064 19.000 -0.017 0.000 1.278 251 A HN 0.342 nan 8.150 nan 0.000 0.416 252 N N 0.558 119.234 118.700 -0.040 0.000 2.408 252 N HA 0.537 5.277 4.740 -0.000 0.000 0.260 252 N C -0.686 174.772 175.510 -0.087 0.000 1.242 252 N CA 0.015 53.032 53.050 -0.054 0.000 0.959 252 N CB 1.033 39.485 38.487 -0.058 0.000 1.201 252 N HN 0.592 nan 8.380 nan 0.000 0.511 253 I N 0.371 120.879 120.570 -0.103 0.000 2.465 253 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 253 I C -0.341 175.694 176.117 -0.137 0.000 1.014 253 I CA -0.755 60.459 61.300 -0.143 0.000 1.093 253 I CB 1.685 39.565 38.000 -0.200 0.000 1.267 253 I HN 0.355 nan 8.210 nan 0.000 0.431 254 I N 5.929 126.416 120.570 -0.139 0.000 2.405 254 I HA 0.552 4.722 4.170 -0.000 0.000 0.280 254 I C 0.145 176.196 176.117 -0.111 0.000 1.027 254 I CA -0.202 61.022 61.300 -0.128 0.000 1.161 254 I CB 1.328 39.242 38.000 -0.144 0.000 1.300 254 I HN 0.610 nan 8.210 nan 0.000 0.463 255 A N 4.429 127.182 122.820 -0.111 0.000 2.313 255 A HA 0.930 5.249 4.320 -0.000 0.000 0.323 255 A C -0.359 177.137 177.584 -0.145 0.000 1.133 255 A CA -0.512 51.483 52.037 -0.070 0.000 0.847 255 A CB 2.026 21.053 19.000 0.046 0.000 1.308 255 A HN 0.499 nan 8.150 nan 0.000 0.475 256 T N -0.715 113.758 114.554 -0.135 0.000 2.883 256 T HA 0.586 4.936 4.350 -0.000 0.000 0.301 256 T C -1.727 172.873 174.700 -0.167 0.000 1.158 256 T CA -0.151 61.835 62.100 -0.190 0.000 1.007 256 T CB 0.584 69.367 68.868 -0.142 0.000 1.186 256 T HN 0.366 nan 8.240 nan 0.000 0.499 257 Y N 0.596 120.889 120.300 -0.012 0.000 2.310 257 Y HA 0.596 5.146 4.550 -0.001 0.000 0.326 257 Y C 1.075 176.950 175.900 -0.042 0.000 1.151 257 Y CA -0.251 57.847 58.100 -0.003 0.000 1.195 257 Y CB 1.136 39.577 38.460 -0.031 0.000 1.210 257 Y HN 0.756 nan 8.280 nan 0.000 0.483 258 G N 0.987 109.786 108.800 -0.003 0.000 2.552 258 G HA2 0.187 4.147 3.960 -0.000 0.000 0.318 258 G HA3 0.187 4.147 3.960 -0.000 0.000 0.318 258 G C 0.186 175.040 174.900 -0.076 0.000 1.240 258 G CA -0.985 43.902 45.100 -0.354 0.000 1.002 258 G HN 0.702 nan 8.290 nan 0.000 0.493 259 N N 0.201 118.862 118.700 -0.066 0.000 2.188 259 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 259 N C 1.349 176.830 175.510 -0.047 0.000 1.018 259 N CA 0.983 53.989 53.050 -0.074 0.000 0.858 259 N CB -0.090 38.378 38.487 -0.031 0.000 0.989 259 N HN 0.401 nan 8.380 nan 0.000 0.426 260 N N 0.543 119.227 118.700 -0.026 0.000 2.461 260 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 260 N C -0.715 174.800 175.510 0.008 0.000 1.134 260 N CA 0.419 53.477 53.050 0.014 0.000 0.878 260 N CB 0.001 38.539 38.487 0.085 0.000 0.972 260 N HN 0.278 nan 8.380 nan 0.000 0.456 261 D N 0.372 120.777 120.400 0.008 0.000 2.342 261 D HA 0.083 4.722 4.640 -0.000 0.000 0.260 261 D C 1.309 177.601 176.300 -0.012 0.000 1.278 261 D CA 0.084 54.117 54.000 0.054 0.000 0.910 261 D CB 1.166 42.088 40.800 0.204 0.000 1.079 261 D HN 0.185 nan 8.370 nan 0.000 0.496 262 G N 2.610 111.395 108.800 -0.025 0.000 2.439 262 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 262 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 262 G C 0.580 175.428 174.900 -0.086 0.000 1.199 262 G CA -0.132 44.934 45.100 -0.057 0.000 0.807 262 G HN 0.406 nan 8.290 nan 0.000 0.537 263 E N 1.173 121.317 120.200 -0.093 0.000 2.148 263 E HA 0.189 4.539 4.350 -0.000 0.000 0.308 263 E C 1.368 177.902 176.600 -0.109 0.000 1.278 263 E CA -0.385 55.943 56.400 -0.120 0.000 1.368 263 E CB 0.412 30.011 29.700 -0.169 0.000 1.229 263 E HN 0.346 nan 8.360 nan 0.000 0.494 264 R N 0.055 120.483 120.500 -0.119 0.000 2.094 264 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 264 R C 2.046 178.352 176.300 0.010 0.000 1.137 264 R CA 1.632 57.663 56.100 -0.115 0.000 0.943 264 R CB -0.482 29.538 30.300 -0.468 0.000 0.850 264 R HN 0.378 nan 8.270 nan 0.000 0.433 265 C N 0.602 119.875 119.300 -0.044 0.000 2.450 265 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 265 C C 2.495 177.477 174.990 -0.013 0.000 1.335 265 C CA 0.397 59.413 59.018 -0.003 0.000 1.749 265 C CB -0.488 27.244 27.740 -0.012 0.000 1.963 265 C HN 0.350 nan 8.230 nan 0.000 0.501 266 K N 0.626 120.981 120.400 -0.076 0.000 2.097 266 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 266 K C 1.815 178.266 176.600 -0.248 0.000 1.049 266 K CA 1.173 57.367 56.287 -0.155 0.000 0.933 266 K CB -0.563 31.770 32.500 -0.280 0.000 0.717 266 K HN 0.510 nan 8.250 nan 0.000 0.442 267 L N 0.835 121.922 121.223 -0.227 0.000 2.046 267 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 267 L C 2.684 179.459 176.870 -0.159 0.000 1.077 267 L CA 1.365 56.042 54.840 -0.272 0.000 0.747 267 L CB -0.360 41.543 42.059 -0.261 0.000 0.896 267 L HN 0.176 nan 8.230 nan 0.000 0.432 268 K N 0.452 120.822 120.400 -0.051 0.000 2.002 268 K HA -0.228 4.091 4.320 -0.000 0.000 0.209 268 K C 1.933 178.545 176.600 0.020 0.000 1.048 268 K CA 1.758 58.030 56.287 -0.026 0.000 0.930 268 K CB -0.047 32.481 32.500 0.047 0.000 0.714 268 K HN 0.270 nan 8.250 nan 0.000 0.438 269 E N -0.397 119.848 120.200 0.074 0.000 2.049 269 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 269 E C 1.832 178.561 176.600 0.215 0.000 1.007 269 E CA 1.914 58.397 56.400 0.139 0.000 0.809 269 E CB -0.232 29.580 29.700 0.186 0.000 0.749 269 E HN 0.439 nan 8.360 nan 0.000 0.450 270 W N 0.747 122.007 121.300 -0.066 0.000 2.363 270 W HA -0.074 4.586 4.660 -0.001 0.000 0.296 270 W C 2.071 178.539 176.519 -0.084 0.000 1.212 270 W CA 0.617 57.923 57.345 -0.066 0.000 1.260 270 W CB -0.741 28.676 29.460 -0.070 0.000 1.131 270 W HN 0.093 nan 8.180 nan 0.000 0.530 271 L N 0.047 121.326 121.223 0.093 0.000 2.131 271 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 271 L C 2.307 179.168 176.870 -0.015 0.000 1.092 271 L CA 1.393 56.217 54.840 -0.027 0.000 0.759 271 L CB -0.532 41.432 42.059 -0.158 0.000 0.903 271 L HN -0.073 nan 8.230 nan 0.000 0.435 272 K N -0.567 119.835 120.400 0.002 0.000 2.217 272 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 272 K C 1.471 178.067 176.600 -0.007 0.000 1.051 272 K CA 0.840 57.124 56.287 -0.005 0.000 0.952 272 K CB 0.013 32.514 32.500 0.001 0.000 0.736 272 K HN 0.261 nan 8.250 nan 0.000 0.453 273 D N 1.017 121.414 120.400 -0.006 0.000 2.178 273 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 273 D C 1.683 177.962 176.300 -0.035 0.000 0.974 273 D CA 0.827 54.802 54.000 -0.042 0.000 0.841 273 D CB 0.054 40.788 40.800 -0.109 0.000 0.953 273 D HN 0.094 nan 8.370 nan 0.000 0.478 274 I N 0.175 120.738 120.570 -0.013 0.000 2.493 274 I HA -0.033 4.137 4.170 -0.000 0.000 0.254 274 I C 0.623 176.739 176.117 -0.002 0.000 1.160 274 I CA 0.752 62.054 61.300 0.004 0.000 1.445 274 I CB -0.986 37.036 38.000 0.038 0.000 1.086 274 I HN 0.051 nan 8.210 nan 0.000 0.433 275 N N 0.138 118.832 118.700 -0.011 0.000 4.091 275 N HA -0.025 4.715 4.740 -0.000 0.000 0.196 275 N C 0.340 175.839 175.510 -0.019 0.000 1.048 275 N CA -0.077 52.965 53.050 -0.014 0.000 1.120 275 N CB 0.870 39.349 38.487 -0.013 0.000 1.637 275 N HN 0.003 nan 8.380 nan 0.000 0.727 276 E N 1.634 121.825 120.200 -0.016 0.000 2.268 276 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 276 E C 0.737 177.326 176.600 -0.019 0.000 0.995 276 E CA 0.988 57.379 56.400 -0.015 0.000 0.836 276 E CB 0.119 29.812 29.700 -0.011 0.000 0.763 276 E HN 0.542 nan 8.360 nan 0.000 0.491 277 E N 1.027 121.213 120.200 -0.023 0.000 2.150 277 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 277 E C 0.072 176.647 176.600 -0.041 0.000 0.985 277 E CA 0.356 56.739 56.400 -0.029 0.000 0.814 277 E CB -0.313 29.369 29.700 -0.030 0.000 0.752 277 E HN 0.312 nan 8.360 nan 0.000 0.466 278 N N 1.510 120.181 118.700 -0.048 0.000 2.407 278 N HA 0.047 4.787 4.740 -0.000 0.000 0.250 278 N C 0.487 175.955 175.510 -0.070 0.000 1.236 278 N CA 0.459 53.467 53.050 -0.070 0.000 0.879 278 N CB 0.535 38.974 38.487 -0.080 0.000 1.088 278 N HN 0.173 nan 8.380 nan 0.000 0.450 279 I N -1.973 118.545 120.570 -0.088 0.000 2.994 279 I HA 0.682 4.852 4.170 -0.000 0.000 0.306 279 I C -1.081 174.962 176.117 -0.124 0.000 1.195 279 I CA -1.035 60.216 61.300 -0.081 0.000 1.001 279 I CB 2.521 40.488 38.000 -0.054 0.000 1.244 279 I HN 0.396 nan 8.210 nan 0.000 0.437 280 I N 2.502 122.992 120.570 -0.134 0.000 2.710 280 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 280 I C -2.277 173.726 176.117 -0.190 0.000 1.318 280 I CA 0.200 61.354 61.300 -0.244 0.000 1.045 280 I CB 2.074 39.824 38.000 -0.417 0.000 1.307 280 I HN 0.957 nan 8.210 nan 0.000 0.424 281 D N 3.746 124.044 120.400 -0.169 0.000 2.759 281 D HA 0.287 4.926 4.640 -0.000 0.000 0.321 281 D C -0.010 176.341 176.300 0.085 0.000 1.267 281 D CA -0.242 53.802 54.000 0.072 0.000 0.933 281 D CB 1.824 42.684 40.800 0.100 0.000 1.431 281 D HN 0.475 nan 8.370 nan 0.000 0.504 282 D N -0.613 119.867 120.400 0.133 0.000 2.144 282 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 282 D C 0.045 176.027 176.300 -0.530 0.000 0.978 282 D CA 1.180 55.082 54.000 -0.163 0.000 0.833 282 D CB 0.270 40.884 40.800 -0.310 0.000 0.961 282 D HN 0.202 nan 8.370 nan 0.000 0.470 283 F N -0.172 119.827 119.950 0.081 0.000 2.576 283 F HA 0.433 4.960 4.527 -0.000 0.000 0.313 283 F C -0.036 175.730 175.800 -0.055 0.000 1.078 283 F CA -1.072 56.910 58.000 -0.031 0.000 0.921 283 F CB 2.344 41.431 39.000 0.144 0.000 1.232 283 F HN -0.334 nan 8.300 nan 0.000 0.459 284 I N 1.768 122.333 120.570 -0.008 0.000 2.569 284 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 284 I C -0.892 175.244 176.117 0.032 0.000 1.088 284 I CA -0.390 60.915 61.300 0.009 0.000 1.047 284 I CB 1.877 39.840 38.000 -0.061 0.000 1.237 284 I HN 0.472 nan 8.210 nan 0.000 0.421 285 S N 6.343 122.153 115.700 0.184 0.000 2.707 285 S HA 0.830 5.299 4.470 -0.000 0.000 0.312 285 S C -0.686 174.063 174.600 0.248 0.000 1.116 285 S CA -0.385 58.017 58.200 0.336 0.000 1.078 285 S CB 0.624 64.106 63.200 0.469 0.000 0.997 285 S HN 0.459 nan 8.310 nan 0.000 0.477 286 V N 1.951 122.014 119.914 0.249 0.000 3.206 286 V HA 0.746 4.866 4.120 -0.000 0.000 0.305 286 V C -0.934 175.289 176.094 0.216 0.000 1.257 286 V CA -1.067 61.330 62.300 0.162 0.000 1.057 286 V CB 1.742 33.590 31.823 0.042 0.000 1.075 286 V HN 0.763 nan 8.190 nan 0.000 0.443 287 E N 0.581 120.865 120.200 0.139 0.000 2.199 287 E HA 0.803 5.153 4.350 -0.000 0.000 0.269 287 E C -1.570 175.077 176.600 0.079 0.000 0.899 287 E CA -0.777 55.726 56.400 0.171 0.000 0.772 287 E CB 1.919 31.695 29.700 0.126 0.000 1.155 287 E HN 0.753 nan 8.360 nan 0.000 0.408 288 I N 2.773 123.414 120.570 0.119 0.000 2.656 288 I HA 0.206 4.375 4.170 -0.000 0.000 0.292 288 I C -0.922 175.273 176.117 0.130 0.000 1.144 288 I CA -0.941 60.358 61.300 -0.002 0.000 1.038 288 I CB 2.072 39.877 38.000 -0.325 0.000 1.244 288 I HN 0.643 nan 8.210 nan 0.000 0.420 289 D N 3.652 124.096 120.400 0.073 0.000 2.692 289 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 289 D C -0.366 176.002 176.300 0.113 0.000 1.172 289 D CA 1.035 55.087 54.000 0.088 0.000 0.636 289 D CB -0.874 39.984 40.800 0.097 0.000 1.028 289 D HN 0.695 nan 8.370 nan 0.000 0.419 290 D N -1.526 118.936 120.400 0.103 0.000 2.870 290 D HA -0.208 4.432 4.640 -0.000 0.000 0.228 290 D C -0.340 176.033 176.300 0.122 0.000 1.147 290 D CA 0.801 54.858 54.000 0.095 0.000 0.757 290 D CB -0.890 39.949 40.800 0.065 0.000 1.091 290 D HN 0.470 nan 8.370 nan 0.000 0.429 291 L N 0.110 121.455 121.223 0.203 0.000 2.362 291 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 291 L C 0.494 177.557 176.870 0.323 0.000 0.998 291 L CA -0.886 54.087 54.840 0.222 0.000 0.820 291 L CB 1.887 44.109 42.059 0.273 0.000 1.270 291 L HN -0.349 nan 8.230 nan 0.000 0.415 292 K N 3.639 124.156 120.400 0.195 0.000 2.273 292 K HA 0.378 4.698 4.320 -0.000 0.000 0.287 292 K C -1.001 175.823 176.600 0.372 0.000 1.089 292 K CA -0.117 56.339 56.287 0.281 0.000 0.909 292 K CB 0.517 33.095 32.500 0.129 0.000 1.123 292 K HN 0.189 nan 8.250 nan 0.000 0.473 293 F N 2.412 122.529 119.950 0.279 0.000 2.422 293 F HA 0.352 4.879 4.527 -0.001 0.000 0.333 293 F C 0.159 176.070 175.800 0.185 0.000 1.095 293 F CA -1.107 57.020 58.000 0.212 0.000 1.038 293 F CB 0.822 39.878 39.000 0.093 0.000 1.156 293 F HN 0.324 nan 8.300 nan 0.000 0.483 294 F N 4.714 124.619 119.950 -0.076 0.000 2.482 294 F HA 0.755 5.282 4.527 -0.000 0.000 0.331 294 F C -1.183 174.570 175.800 -0.077 0.000 1.115 294 F CA -1.379 56.370 58.000 -0.419 0.000 0.955 294 F CB 0.793 39.105 39.000 -1.146 0.000 1.136 294 F HN 0.272 nan 8.300 nan 0.000 0.452 295 I N 5.005 125.119 120.570 -0.759 0.000 2.545 295 I HA 0.582 4.751 4.170 -0.000 0.000 0.292 295 I C -0.357 175.410 176.117 -0.582 0.000 1.040 295 I CA -0.512 60.508 61.300 -0.467 0.000 1.068 295 I CB 2.389 40.270 38.000 -0.198 0.000 1.251 295 I HN 0.655 nan 8.210 nan 0.000 0.424 296 T N 2.205 116.550 114.554 -0.349 0.000 2.749 296 T HA 0.320 4.670 4.350 -0.000 0.000 0.310 296 T C -1.562 172.954 174.700 -0.307 0.000 1.496 296 T CA -0.552 61.402 62.100 -0.244 0.000 1.006 296 T CB 1.138 70.013 68.868 0.012 0.000 1.457 296 T HN 0.649 nan 8.240 nan 0.000 0.497 297 H N 0.117 118.892 119.070 -0.493 0.000 2.562 297 H HA 0.532 5.088 4.556 -0.001 0.000 0.352 297 H C 1.216 175.910 175.328 -1.057 0.000 1.125 297 H CA 0.902 56.536 56.048 -0.689 0.000 1.379 297 H CB 0.956 30.307 29.762 -0.685 0.000 1.464 297 H HN 0.754 nan 8.280 nan 0.000 0.563 298 G N 4.211 112.070 108.800 -1.568 0.000 2.991 298 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.262 298 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.262 298 G C 0.260 174.584 174.900 -0.959 0.000 0.765 298 G CA -0.125 43.802 45.100 -1.955 0.000 2.051 298 G HN 0.722 nan 8.290 nan 0.000 0.602 299 H N 0.242 119.146 119.070 -0.276 0.000 2.347 299 H HA 0.060 4.616 4.556 -0.001 0.000 0.321 299 H C 0.338 175.791 175.328 0.209 0.000 1.075 299 H CA 0.424 56.494 56.048 0.037 0.000 1.454 299 H CB -0.384 29.449 29.762 0.118 0.000 1.477 299 H HN 0.508 nan 8.280 nan 0.000 0.571 300 H N 1.547 120.831 119.070 0.356 0.000 2.527 300 H HA 0.068 4.624 4.556 -0.000 0.000 0.321 300 H C 0.827 176.326 175.328 0.283 0.000 1.087 300 H CA -0.449 55.761 56.048 0.270 0.000 1.337 300 H CB 1.176 31.062 29.762 0.207 0.000 1.440 300 H HN 0.364 nan 8.280 nan 0.000 0.490 301 Q N 2.072 122.050 119.800 0.296 0.000 2.226 301 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 301 Q C 2.161 178.041 176.000 -0.199 0.000 0.975 301 Q CA 1.316 57.108 55.803 -0.018 0.000 0.866 301 Q CB 0.106 28.846 28.738 0.003 0.000 0.915 301 Q HN 0.672 nan 8.270 nan 0.000 0.440 302 S N 0.233 115.656 115.700 -0.462 0.000 2.419 302 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 302 S C 1.986 176.460 174.600 -0.209 0.000 1.016 302 S CA 1.083 59.037 58.200 -0.409 0.000 0.974 302 S CB -0.369 62.449 63.200 -0.638 0.000 0.786 302 S HN 0.182 nan 8.310 nan 0.000 0.492 303 V N 1.234 121.092 119.914 -0.093 0.000 2.649 303 V HA 0.055 4.175 4.120 -0.000 0.000 0.248 303 V C 2.335 178.401 176.094 -0.046 0.000 1.054 303 V CA 1.205 63.493 62.300 -0.020 0.000 1.073 303 V CB -0.531 31.407 31.823 0.192 0.000 0.699 303 V HN 0.496 nan 8.190 nan 0.000 0.463 304 L N 0.610 121.790 121.223 -0.073 0.000 1.994 304 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 304 L C 2.308 179.053 176.870 -0.209 0.000 1.071 304 L CA 2.069 56.765 54.840 -0.239 0.000 0.745 304 L CB -0.749 40.861 42.059 -0.748 0.000 0.892 304 L HN 0.344 nan 8.230 nan 0.000 0.431 305 E N -0.687 119.393 120.200 -0.201 0.000 2.058 305 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 305 E C 2.151 178.667 176.600 -0.140 0.000 0.997 305 E CA 2.043 58.348 56.400 -0.159 0.000 0.801 305 E CB -0.289 29.326 29.700 -0.143 0.000 0.746 305 E HN 0.564 nan 8.360 nan 0.000 0.450 306 M N 0.407 119.916 119.600 -0.152 0.000 2.108 306 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 306 M C 2.526 178.730 176.300 -0.161 0.000 1.066 306 M CA 1.484 56.695 55.300 -0.147 0.000 1.107 306 M CB -0.326 32.175 32.600 -0.165 0.000 1.356 306 M HN 0.123 nan 8.290 nan 0.000 0.406 307 A N 0.831 123.511 122.820 -0.234 0.000 1.883 307 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 307 A C 2.119 179.660 177.584 -0.072 0.000 1.186 307 A CA 1.687 53.560 52.037 -0.274 0.000 0.624 307 A CB -0.901 17.814 19.000 -0.474 0.000 0.822 307 A HN 0.448 nan 8.150 nan 0.000 0.444 308 I N -0.574 119.945 120.570 -0.086 0.000 2.163 308 I HA -0.234 3.935 4.170 -0.000 0.000 0.240 308 I C 2.261 178.349 176.117 -0.048 0.000 1.081 308 I CA 1.550 62.817 61.300 -0.055 0.000 1.353 308 I CB -0.219 37.730 38.000 -0.085 0.000 1.054 308 I HN 0.232 nan 8.210 nan 0.000 0.407 309 K N 0.607 120.967 120.400 -0.067 0.000 2.439 309 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 309 K C 2.143 178.708 176.600 -0.058 0.000 1.041 309 K CA 1.371 57.621 56.287 -0.062 0.000 0.970 309 K CB -0.127 32.331 32.500 -0.068 0.000 0.773 309 K HN 0.426 nan 8.250 nan 0.000 0.479 310 S N -0.065 115.600 115.700 -0.058 0.000 2.428 310 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 310 S C 1.716 176.274 174.600 -0.070 0.000 1.014 310 S CA 0.904 59.065 58.200 -0.066 0.000 0.957 310 S CB -0.271 62.888 63.200 -0.069 0.000 0.784 310 S HN 0.433 nan 8.310 nan 0.000 0.499 311 G N 1.012 109.780 108.800 -0.053 0.000 2.179 311 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 311 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 311 G C 0.583 175.416 174.900 -0.111 0.000 0.977 311 G CA 0.466 45.528 45.100 -0.063 0.000 0.641 311 G HN 0.542 nan 8.290 nan 0.000 0.533 312 L N -1.164 119.946 121.223 -0.189 0.000 2.395 312 L HA 0.285 4.624 4.340 -0.000 0.000 0.218 312 L C 0.974 177.486 176.870 -0.597 0.000 1.130 312 L CA 0.527 55.105 54.840 -0.437 0.000 0.826 312 L CB -0.090 41.578 42.059 -0.651 0.000 0.941 312 L HN 0.337 nan 8.230 nan 0.000 0.451 313 Y N -1.674 118.606 120.300 -0.035 0.000 2.524 313 Y HA 0.238 4.788 4.550 -0.000 0.000 0.344 313 Y C 0.756 176.626 175.900 -0.049 0.000 1.012 313 Y CA -1.061 57.032 58.100 -0.012 0.000 1.068 313 Y CB 1.116 39.596 38.460 0.033 0.000 1.249 313 Y HN -0.181 nan 8.280 nan 0.000 0.468 314 D N 0.381 120.832 120.400 0.085 0.000 2.338 314 D HA 0.131 4.770 4.640 -0.000 0.000 0.208 314 D C -0.503 175.727 176.300 -0.117 0.000 0.997 314 D CA 1.013 54.992 54.000 -0.035 0.000 0.880 314 D CB 0.982 41.741 40.800 -0.069 0.000 0.980 314 D HN 0.144 nan 8.370 nan 0.000 0.509 315 V N 1.253 121.054 119.914 -0.188 0.000 2.686 315 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 315 V C -0.463 175.564 176.094 -0.111 0.000 1.065 315 V CA -0.802 61.326 62.300 -0.286 0.000 0.894 315 V CB 3.016 34.349 31.823 -0.817 0.000 1.004 315 V HN -0.284 nan 8.190 nan 0.000 0.424 316 V N 5.607 125.502 119.914 -0.032 0.000 2.376 316 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 316 V C -0.488 175.649 176.094 0.072 0.000 1.015 316 V CA -0.449 61.889 62.300 0.062 0.000 0.834 316 V CB 1.702 33.572 31.823 0.078 0.000 1.001 316 V HN 0.620 nan 8.190 nan 0.000 0.428 317 I N 5.279 125.899 120.570 0.083 0.000 2.304 317 I HA 0.290 4.459 4.170 -0.000 0.000 0.291 317 I C -0.594 175.577 176.117 0.089 0.000 1.018 317 I CA -0.415 60.928 61.300 0.072 0.000 1.260 317 I CB 0.690 38.726 38.000 0.060 0.000 1.390 317 I HN 0.669 nan 8.210 nan 0.000 0.475 318 Y N 5.617 125.893 120.300 -0.040 0.000 2.837 318 Y HA 0.600 5.149 4.550 -0.000 0.000 0.356 318 Y C 0.668 176.535 175.900 -0.055 0.000 1.035 318 Y CA -0.752 57.312 58.100 -0.061 0.000 1.165 318 Y CB 0.938 39.389 38.460 -0.013 0.000 1.147 318 Y HN 0.646 nan 8.280 nan 0.000 0.628 319 G N 3.757 112.399 108.800 -0.263 0.000 2.380 319 G HA2 0.436 4.396 3.960 -0.000 0.000 0.262 319 G HA3 0.436 4.396 3.960 -0.000 0.000 0.262 319 G C -1.081 173.539 174.900 -0.467 0.000 1.243 319 G CA 0.225 45.169 45.100 -0.261 0.000 0.865 319 G HN 0.910 nan 8.290 nan 0.000 0.513 320 H N -2.289 116.531 119.070 -0.415 0.000 2.904 320 H HA 0.412 4.968 4.556 -0.000 0.000 0.290 320 H C 0.952 176.210 175.328 -0.117 0.000 1.437 320 H CA -0.129 55.715 56.048 -0.339 0.000 1.147 320 H CB 0.860 30.387 29.762 -0.391 0.000 1.824 320 H HN 0.385 nan 8.280 nan 0.000 0.505 321 T N -1.552 112.943 114.554 -0.098 0.000 2.737 321 T HA -0.065 4.284 4.350 -0.000 0.000 0.265 321 T C 0.240 174.659 174.700 -0.469 0.000 1.038 321 T CA 1.653 63.598 62.100 -0.258 0.000 1.144 321 T CB -0.605 68.131 68.868 -0.220 0.000 0.866 321 T HN 0.597 nan 8.240 nan 0.000 0.434 322 H N 0.429 119.308 119.070 -0.318 0.000 2.517 322 H HA 0.536 5.092 4.556 -0.000 0.000 0.346 322 H C 0.085 175.133 175.328 -0.466 0.000 1.222 322 H CA -0.452 55.432 56.048 -0.273 0.000 1.314 322 H CB 0.577 30.296 29.762 -0.070 0.000 1.609 322 H HN 0.340 nan 8.280 nan 0.000 0.571 323 E N 0.134 120.324 120.200 -0.017 0.000 2.287 323 E HA -0.239 4.110 4.350 -0.000 0.000 0.229 323 E C -0.714 175.873 176.600 -0.022 0.000 1.194 323 E CA -0.025 56.382 56.400 0.012 0.000 0.704 323 E CB -0.907 28.876 29.700 0.138 0.000 1.216 323 E HN 0.408 nan 8.360 nan 0.000 0.381 324 R N 0.382 120.864 120.500 -0.030 0.000 2.537 324 R HA 0.444 4.784 4.340 -0.000 0.000 0.280 324 R C -0.090 176.239 176.300 0.048 0.000 1.058 324 R CA 0.217 56.317 56.100 -0.000 0.000 1.057 324 R CB 1.215 31.521 30.300 0.009 0.000 0.973 324 R HN 0.106 nan 8.270 nan 0.000 0.438 325 V N 4.123 124.075 119.914 0.063 0.000 3.225 325 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 325 V C -2.081 174.060 176.094 0.079 0.000 1.405 325 V CA -0.727 61.615 62.300 0.069 0.000 1.038 325 V CB 2.173 34.016 31.823 0.034 0.000 1.123 325 V HN 0.658 nan 8.190 nan 0.000 0.447 326 F N 5.481 125.381 119.950 -0.083 0.000 3.090 326 F HA 0.661 5.188 4.527 -0.000 0.000 0.381 326 F C -0.567 175.190 175.800 -0.070 0.000 1.231 326 F CA -0.222 57.677 58.000 -0.168 0.000 1.177 326 F CB 0.896 39.816 39.000 -0.134 0.000 1.598 326 F HN 0.697 nan 8.300 nan 0.000 0.589 327 E N 2.629 122.507 120.200 -0.537 0.000 2.410 327 E HA 0.472 4.822 4.350 -0.000 0.000 0.269 327 E C -1.724 174.596 176.600 -0.467 0.000 0.937 327 E CA -1.078 55.035 56.400 -0.478 0.000 0.793 327 E CB 2.678 32.243 29.700 -0.224 0.000 1.314 327 E HN 0.503 nan 8.360 nan 0.000 0.447 328 E N 1.142 121.141 120.200 -0.335 0.000 2.185 328 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 328 E C -1.756 174.752 176.600 -0.154 0.000 0.879 328 E CA -0.910 55.347 56.400 -0.238 0.000 0.756 328 E CB 2.050 31.623 29.700 -0.212 0.000 1.152 328 E HN 0.413 nan 8.360 nan 0.000 0.416 329 V N 3.848 123.687 119.914 -0.125 0.000 2.531 329 V HA 0.382 4.501 4.120 -0.000 0.000 0.301 329 V C -0.768 175.279 176.094 -0.078 0.000 1.034 329 V CA -0.413 61.830 62.300 -0.095 0.000 0.865 329 V CB 1.621 33.389 31.823 -0.092 0.000 0.995 329 V HN 0.913 nan 8.190 nan 0.000 0.424 330 D N 4.368 124.728 120.400 -0.066 0.000 2.708 330 D HA -0.182 4.457 4.640 -0.000 0.000 0.236 330 D C 0.485 176.754 176.300 -0.052 0.000 1.146 330 D CA 1.498 55.465 54.000 -0.055 0.000 0.662 330 D CB -0.795 39.973 40.800 -0.052 0.000 1.059 330 D HN 1.051 nan 8.370 nan 0.000 0.428 331 D N -2.781 117.585 120.400 -0.057 0.000 2.946 331 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 331 D C -0.009 176.259 176.300 -0.053 0.000 1.068 331 D CA 1.022 54.991 54.000 -0.051 0.000 1.011 331 D CB -0.944 39.833 40.800 -0.039 0.000 1.105 331 D HN 0.364 nan 8.370 nan 0.000 0.425 332 V N 1.555 121.432 119.914 -0.061 0.000 2.370 332 V HA 0.316 4.436 4.120 -0.000 0.000 0.283 332 V C 0.864 176.905 176.094 -0.088 0.000 1.023 332 V CA -0.722 61.544 62.300 -0.057 0.000 0.857 332 V CB 1.760 33.562 31.823 -0.035 0.000 0.985 332 V HN 0.036 nan 8.190 nan 0.000 0.443 333 L N 5.688 126.856 121.223 -0.092 0.000 2.369 333 L HA 0.317 4.656 4.340 -0.000 0.000 0.279 333 L C -0.318 176.495 176.870 -0.095 0.000 1.108 333 L CA -0.119 54.653 54.840 -0.114 0.000 0.852 333 L CB 1.037 43.075 42.059 -0.035 0.000 1.169 333 L HN 0.384 nan 8.230 nan 0.000 0.452 334 V N 6.132 125.969 119.914 -0.129 0.000 2.370 334 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 334 V C 0.153 176.214 176.094 -0.055 0.000 1.029 334 V CA -0.290 61.963 62.300 -0.079 0.000 0.870 334 V CB 1.656 33.422 31.823 -0.095 0.000 0.984 334 V HN 0.509 nan 8.190 nan 0.000 0.451 335 I N 4.358 124.920 120.570 -0.014 0.000 2.582 335 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 335 I C -0.718 175.398 176.117 -0.003 0.000 1.066 335 I CA -0.569 60.696 61.300 -0.058 0.000 1.053 335 I CB 2.364 40.263 38.000 -0.168 0.000 1.241 335 I HN 0.591 nan 8.210 nan 0.000 0.421 336 N N 7.525 126.224 118.700 -0.002 0.000 2.519 336 N HA 0.373 5.113 4.740 -0.000 0.000 0.286 336 N C -2.287 173.240 175.510 0.029 0.000 1.079 336 N CA -2.046 51.030 53.050 0.044 0.000 0.878 336 N CB 2.463 41.019 38.487 0.116 0.000 1.375 336 N HN 0.205 nan 8.380 nan 0.000 0.514 337 P HA 0.152 nan 4.420 nan 0.000 0.233 337 P C 0.579 177.891 177.300 0.019 0.000 1.167 337 P CA 0.882 64.045 63.100 0.105 0.000 0.770 337 P CB 0.089 31.865 31.700 0.127 0.000 0.837 338 G N 1.458 110.227 108.800 -0.052 0.000 2.725 338 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 338 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 338 G C -0.748 174.092 174.900 -0.100 0.000 1.357 338 G CA -0.311 44.727 45.100 -0.103 0.000 0.866 338 G HN 0.516 nan 8.290 nan 0.000 0.548 339 E N -0.906 119.227 120.200 -0.112 0.000 2.316 339 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 339 E C 1.285 177.818 176.600 -0.113 0.000 1.029 339 E CA -0.252 56.097 56.400 -0.085 0.000 0.871 339 E CB 1.378 31.032 29.700 -0.077 0.000 1.022 339 E HN 0.923 nan 8.360 nan 0.000 0.418 340 C N 3.426 122.658 119.300 -0.113 0.000 2.467 340 C HA -0.085 4.374 4.460 -0.000 0.000 0.279 340 C C 2.590 177.421 174.990 -0.265 0.000 1.347 340 C CA 0.685 59.614 59.018 -0.149 0.000 1.748 340 C CB -1.263 26.415 27.740 -0.103 0.000 1.977 340 C HN 0.986 nan 8.230 nan 0.000 0.501 341 C N 0.388 119.520 119.300 -0.280 0.000 2.446 341 C HA 0.353 4.813 4.460 -0.000 0.000 0.279 341 C C 2.225 176.795 174.990 -0.700 0.000 1.366 341 C CA 0.654 59.299 59.018 -0.621 0.000 1.763 341 C CB -1.858 25.578 27.740 -0.507 0.000 1.929 341 C HN 1.128 nan 8.230 nan 0.000 0.509 342 G N -0.447 108.135 108.800 -0.364 0.000 2.179 342 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 342 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 342 G C 0.166 174.990 174.900 -0.126 0.000 1.010 342 G CA 0.764 45.721 45.100 -0.238 0.000 0.736 342 G HN 0.591 nan 8.290 nan 0.000 0.513 343 Y N -0.351 119.916 120.300 -0.054 0.000 2.286 343 Y HA 0.227 4.776 4.550 -0.001 0.000 0.293 343 Y C 2.814 178.689 175.900 -0.042 0.000 1.124 343 Y CA 1.462 59.543 58.100 -0.032 0.000 1.178 343 Y CB -0.266 38.170 38.460 -0.040 0.000 1.010 343 Y HN 0.377 nan 8.280 nan 0.000 0.536 344 L N -1.103 120.177 121.223 0.094 0.000 2.375 344 L HA 0.002 4.342 4.340 -0.000 0.000 0.215 344 L C 1.988 178.885 176.870 0.045 0.000 1.108 344 L CA 1.544 56.413 54.840 0.047 0.000 0.830 344 L CB -0.421 41.631 42.059 -0.011 0.000 0.959 344 L HN 0.266 nan 8.230 nan 0.000 0.457 345 T N -5.108 109.443 114.554 -0.005 0.000 2.971 345 T HA 0.261 4.611 4.350 -0.000 0.000 0.252 345 T C 1.436 176.144 174.700 0.014 0.000 1.022 345 T CA 0.590 62.697 62.100 0.013 0.000 0.980 345 T CB 0.984 69.834 68.868 -0.029 0.000 1.044 345 T HN 0.327 nan 8.240 nan 0.000 0.501 346 G N 1.632 110.436 108.800 0.006 0.000 2.157 346 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 346 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 346 G C -0.018 174.866 174.900 -0.026 0.000 0.979 346 G CA 0.191 45.295 45.100 0.006 0.000 0.650 346 G HN 0.669 nan 8.290 nan 0.000 0.529 347 I N 2.387 122.928 120.570 -0.048 0.000 2.466 347 I HA 0.307 4.477 4.170 -0.000 0.000 0.279 347 I C -2.301 173.758 176.117 -0.097 0.000 1.033 347 I CA -2.277 58.986 61.300 -0.060 0.000 1.123 347 I CB 2.429 40.406 38.000 -0.039 0.000 1.237 347 I HN -0.112 nan 8.210 nan 0.000 0.460 348 P HA 0.245 nan 4.420 nan 0.000 0.287 348 P C -0.627 176.595 177.300 -0.130 0.000 1.281 348 P CA 0.026 63.023 63.100 -0.171 0.000 0.781 348 P CB 1.349 32.908 31.700 -0.236 0.000 0.903 349 T N 1.367 115.851 114.554 -0.116 0.000 2.868 349 T HA 0.805 5.155 4.350 -0.000 0.000 0.306 349 T C -0.001 174.659 174.700 -0.067 0.000 1.224 349 T CA -0.766 61.283 62.100 -0.085 0.000 1.012 349 T CB 1.332 70.171 68.868 -0.049 0.000 1.221 349 T HN 0.466 nan 8.240 nan 0.000 0.499 350 I N -2.121 118.419 120.570 -0.051 0.000 3.354 350 I HA 0.994 5.164 4.170 -0.000 0.000 0.316 350 I C -0.344 175.794 176.117 0.035 0.000 1.182 350 I CA -1.513 59.797 61.300 0.016 0.000 0.942 350 I CB 1.865 39.847 38.000 -0.030 0.000 1.299 350 I HN 1.053 nan 8.210 nan 0.000 0.473 351 G N 1.323 110.205 108.800 0.137 0.000 2.690 351 G HA2 0.739 4.699 3.960 -0.000 0.000 0.293 351 G HA3 0.739 4.699 3.960 -0.000 0.000 0.293 351 G C -1.674 173.260 174.900 0.056 0.000 1.399 351 G CA -0.707 44.371 45.100 -0.037 0.000 0.890 351 G HN 0.604 nan 8.290 nan 0.000 0.485 352 I N 0.855 121.291 120.570 -0.224 0.000 2.499 352 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 352 I C -1.174 174.890 176.117 -0.087 0.000 1.048 352 I CA -0.766 60.510 61.300 -0.040 0.000 1.062 352 I CB 2.159 40.158 38.000 -0.000 0.000 1.238 352 I HN 0.356 nan 8.210 nan 0.000 0.426 353 L N 5.911 127.190 121.223 0.092 0.000 2.313 353 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 353 L C -0.608 176.313 176.870 0.085 0.000 1.013 353 L CA 0.054 54.979 54.840 0.141 0.000 0.816 353 L CB 1.519 43.729 42.059 0.252 0.000 1.236 353 L HN 0.489 nan 8.230 nan 0.000 0.419 354 D N 2.156 122.589 120.400 0.056 0.000 2.380 354 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 354 D C 1.159 177.512 176.300 0.089 0.000 1.154 354 D CA 0.311 54.344 54.000 0.055 0.000 0.859 354 D CB 1.198 42.018 40.800 0.032 0.000 1.045 354 D HN 0.764 nan 8.370 nan 0.000 0.495 355 T N 0.939 115.560 114.554 0.111 0.000 2.788 355 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 355 T C 1.592 176.353 174.700 0.103 0.000 1.044 355 T CA 1.070 63.256 62.100 0.143 0.000 1.139 355 T CB -0.267 68.704 68.868 0.171 0.000 0.867 355 T HN 0.557 nan 8.240 nan 0.000 0.454 356 E N 1.051 121.297 120.200 0.077 0.000 2.085 356 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 356 E C 2.011 178.645 176.600 0.057 0.000 0.994 356 E CA 1.129 57.565 56.400 0.060 0.000 0.801 356 E CB -0.013 29.715 29.700 0.046 0.000 0.743 356 E HN 0.354 nan 8.360 nan 0.000 0.453 357 K N 0.258 120.693 120.400 0.058 0.000 2.374 357 K HA 0.075 4.394 4.320 -0.000 0.000 0.196 357 K C -0.288 176.359 176.600 0.078 0.000 1.023 357 K CA 0.156 56.478 56.287 0.058 0.000 1.103 357 K CB 0.418 32.946 32.500 0.047 0.000 0.848 357 K HN -0.005 nan 8.250 nan 0.000 0.528 358 K N 1.331 121.787 120.400 0.093 0.000 3.096 358 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 358 K C -1.134 175.576 176.600 0.184 0.000 1.043 358 K CA 0.903 57.269 56.287 0.132 0.000 0.758 358 K CB -1.505 31.064 32.500 0.115 0.000 1.260 358 K HN 0.399 nan 8.250 nan 0.000 0.481 359 E N 0.001 120.268 120.200 0.111 0.000 2.212 359 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 359 E C -1.174 175.368 176.600 -0.096 0.000 0.902 359 E CA -0.861 55.574 56.400 0.059 0.000 0.779 359 E CB 1.501 31.227 29.700 0.044 0.000 1.172 359 E HN 0.182 nan 8.360 nan 0.000 0.409 360 Y N 1.572 121.515 120.300 -0.594 0.000 2.524 360 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 360 Y C -1.021 174.621 175.900 -0.430 0.000 1.012 360 Y CA -0.967 56.695 58.100 -0.730 0.000 1.068 360 Y CB 1.667 39.120 38.460 -1.679 0.000 1.249 360 Y HN 0.430 nan 8.280 nan 0.000 0.468 361 R N 3.801 123.680 120.500 -1.035 0.000 2.515 361 R HA 0.281 4.621 4.340 -0.000 0.000 0.291 361 R C -1.529 174.261 176.300 -0.849 0.000 1.046 361 R CA -0.586 55.107 56.100 -0.679 0.000 0.914 361 R CB 1.203 31.288 30.300 -0.358 0.000 1.191 361 R HN 0.662 nan 8.270 nan 0.000 0.435 362 E N 4.060 123.972 120.200 -0.479 0.000 2.289 362 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 362 E C -0.600 175.896 176.600 -0.173 0.000 1.032 362 E CA -0.418 55.834 56.400 -0.245 0.000 0.854 362 E CB 1.231 30.920 29.700 -0.018 0.000 1.046 362 E HN 0.398 nan 8.360 nan 0.000 0.409 363 I N 3.295 123.777 120.570 -0.147 0.000 2.382 363 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 363 I C -0.282 175.773 176.117 -0.103 0.000 1.002 363 I CA -0.633 60.591 61.300 -0.127 0.000 1.135 363 I CB 1.708 39.617 38.000 -0.152 0.000 1.288 363 I HN 0.111 nan 8.210 nan 0.000 0.448 364 V N 6.999 126.862 119.914 -0.086 0.000 2.488 364 V HA 0.282 4.401 4.120 -0.000 0.000 0.277 364 V C 0.717 176.756 176.094 -0.093 0.000 1.046 364 V CA -0.481 61.772 62.300 -0.079 0.000 0.986 364 V CB 0.701 32.490 31.823 -0.058 0.000 0.989 364 V HN 0.495 nan 8.190 nan 0.000 0.475 365 L N 0.000 121.158 121.223 -0.108 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 365 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 365 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502