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 2ahd_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 0.000 176.309 176.300 0.015 0.000 1.140 201 M CA 0.000 55.307 55.300 0.012 0.000 0.988 201 M CB 0.000 32.612 32.600 0.021 0.000 1.302 202 K N 2.132 122.540 120.400 0.013 0.000 2.130 202 K HA 0.705 5.025 4.320 -0.000 0.000 0.268 202 K C -0.363 176.225 176.600 -0.020 0.000 0.983 202 K CA -0.757 55.541 56.287 0.018 0.000 0.893 202 K CB 1.713 34.231 32.500 0.031 0.000 1.066 202 K HN 0.431 nan 8.250 nan 0.000 0.450 203 I N -1.476 119.076 120.570 -0.031 0.000 2.562 203 I HA 0.545 4.715 4.170 -0.000 0.000 0.301 203 I C -0.061 175.956 176.117 -0.166 0.000 1.003 203 I CA -1.151 60.076 61.300 -0.120 0.000 1.127 203 I CB 1.919 39.832 38.000 -0.145 0.000 1.304 203 I HN 0.723 nan 8.210 nan 0.000 0.446 204 G N 5.463 114.011 108.800 -0.419 0.000 2.367 204 G HA2 0.681 4.641 3.960 -0.000 0.000 0.314 204 G HA3 0.681 4.641 3.960 -0.000 0.000 0.314 204 G C -0.718 173.881 174.900 -0.501 0.000 1.130 204 G CA -0.701 43.959 45.100 -0.734 0.000 0.864 204 G HN 0.622 nan 8.290 nan 0.000 0.486 205 I N 2.085 122.595 120.570 -0.099 0.000 2.474 205 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 205 I C 0.268 176.464 176.117 0.132 0.000 1.005 205 I CA -0.694 60.598 61.300 -0.014 0.000 1.113 205 I CB 2.084 40.084 38.000 0.001 0.000 1.289 205 I HN 0.576 nan 8.210 nan 0.000 0.436 206 M N 3.363 122.953 119.600 -0.017 0.000 2.755 206 M HA 0.833 5.313 4.480 -0.000 0.000 0.273 206 M C -1.077 174.986 176.300 -0.395 0.000 1.278 206 M CA -0.578 54.661 55.300 -0.101 0.000 0.819 206 M CB 2.558 35.181 32.600 0.037 0.000 1.694 206 M HN 0.498 nan 8.290 nan 0.000 0.460 207 S N -0.662 114.722 115.700 -0.526 0.000 2.622 207 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 207 S C -2.001 172.319 174.600 -0.466 0.000 1.112 207 S CA -0.373 57.463 58.200 -0.606 0.000 0.837 207 S CB 1.184 64.174 63.200 -0.352 0.000 1.082 207 S HN 1.008 nan 8.310 nan 0.000 0.456 208 D N 2.030 122.193 120.400 -0.395 0.000 3.091 208 D HA -0.128 4.512 4.640 -0.000 0.000 0.215 208 D C 1.074 177.246 176.300 -0.213 0.000 1.214 208 D CA 1.426 55.221 54.000 -0.342 0.000 0.870 208 D CB -1.331 39.318 40.800 -0.251 0.000 0.874 208 D HN 0.772 nan 8.370 nan 0.000 0.393 209 T N -3.206 111.214 114.554 -0.224 0.000 3.044 209 T HA -0.117 4.233 4.350 -0.000 0.000 0.255 209 T C 0.895 175.684 174.700 0.147 0.000 1.073 209 T CA 0.235 62.333 62.100 -0.003 0.000 1.125 209 T CB 0.008 68.948 68.868 0.120 0.000 0.908 209 T HN 0.568 nan 8.240 nan 0.000 0.480 210 H N 2.814 121.997 119.070 0.188 0.000 2.527 210 H HA -0.142 4.414 4.556 -0.000 0.000 0.321 210 H C -0.035 175.469 175.328 0.293 0.000 1.092 210 H CA 0.884 57.086 56.048 0.256 0.000 1.118 210 H CB -2.047 27.942 29.762 0.379 0.000 1.536 210 H HN 0.507 nan 8.280 nan 0.000 0.407 211 D N -2.077 118.481 120.400 0.263 0.000 3.006 211 D HA -0.250 4.390 4.640 -0.000 0.000 0.208 211 D C 0.456 176.977 176.300 0.368 0.000 1.116 211 D CA 1.618 55.794 54.000 0.293 0.000 0.998 211 D CB -1.797 39.209 40.800 0.342 0.000 1.124 211 D HN 0.857 nan 8.370 nan 0.000 0.413 212 H N 0.956 120.156 119.070 0.216 0.000 3.629 212 H HA 0.163 4.719 4.556 -0.000 0.000 0.245 212 H C 1.931 177.310 175.328 0.084 0.000 1.599 212 H CA -0.365 55.755 56.048 0.121 0.000 1.557 212 H CB -0.396 29.326 29.762 -0.067 0.000 1.823 212 H HN 0.145 nan 8.280 nan 0.000 0.614 213 L N 4.576 125.976 121.223 0.294 0.000 2.021 213 L HA -0.212 4.127 4.340 -0.000 0.000 0.215 213 L C -0.542 176.421 176.870 0.155 0.000 1.074 213 L CA 1.284 56.242 54.840 0.197 0.000 0.760 213 L CB -1.445 40.706 42.059 0.153 0.000 0.889 213 L HN 0.565 nan 8.230 nan 0.000 0.433 214 P HA -0.159 nan 4.420 nan 0.000 0.212 214 P C 1.023 178.328 177.300 0.008 0.000 1.178 214 P CA 1.520 64.703 63.100 0.137 0.000 0.915 214 P CB -0.079 31.760 31.700 0.231 0.000 0.788 215 N N -1.001 117.618 118.700 -0.134 0.000 2.272 215 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 215 N C 1.690 177.097 175.510 -0.172 0.000 1.014 215 N CA 0.898 53.762 53.050 -0.310 0.000 0.870 215 N CB -0.864 37.200 38.487 -0.705 0.000 0.975 215 N HN 0.193 nan 8.380 nan 0.000 0.433 216 I N 0.579 121.101 120.570 -0.080 0.000 2.202 216 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 216 I C 2.083 178.144 176.117 -0.094 0.000 1.091 216 I CA 1.024 62.288 61.300 -0.061 0.000 1.368 216 I CB -0.068 37.901 38.000 -0.052 0.000 1.058 216 I HN 0.094 nan 8.210 nan 0.000 0.410 217 R N 0.836 121.290 120.500 -0.077 0.000 2.066 217 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 217 R C 2.296 178.551 176.300 -0.075 0.000 1.131 217 R CA 1.152 57.210 56.100 -0.069 0.000 0.955 217 R CB -0.322 29.954 30.300 -0.040 0.000 0.851 217 R HN 0.287 nan 8.270 nan 0.000 0.432 218 K N 0.652 120.998 120.400 -0.091 0.000 2.020 218 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 218 K C 2.270 178.770 176.600 -0.166 0.000 1.050 218 K CA 1.676 57.894 56.287 -0.115 0.000 0.929 218 K CB -0.280 32.141 32.500 -0.132 0.000 0.714 218 K HN 0.189 nan 8.250 nan 0.000 0.443 219 A N 1.524 124.220 122.820 -0.206 0.000 1.877 219 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 219 A C 2.136 179.534 177.584 -0.309 0.000 1.186 219 A CA 1.349 53.172 52.037 -0.357 0.000 0.620 219 A CB -0.636 18.189 19.000 -0.293 0.000 0.822 219 A HN 0.203 nan 8.150 nan 0.000 0.443 220 I N -0.339 120.192 120.570 -0.065 0.000 2.163 220 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 220 I C 2.559 178.709 176.117 0.055 0.000 1.085 220 I CA 1.769 63.123 61.300 0.091 0.000 1.347 220 I CB -0.626 37.416 38.000 0.071 0.000 1.044 220 I HN 0.469 nan 8.210 nan 0.000 0.408 221 E N 1.093 121.283 120.200 -0.018 0.000 2.023 221 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 221 E C 2.307 178.899 176.600 -0.014 0.000 1.003 221 E CA 1.629 58.023 56.400 -0.011 0.000 0.809 221 E CB -0.248 29.431 29.700 -0.035 0.000 0.755 221 E HN 0.471 nan 8.360 nan 0.000 0.449 222 I N 0.601 121.112 120.570 -0.099 0.000 2.185 222 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 222 I C 2.133 178.258 176.117 0.013 0.000 1.088 222 I CA 1.175 62.405 61.300 -0.116 0.000 1.347 222 I CB -0.323 37.511 38.000 -0.276 0.000 1.041 222 I HN 0.060 nan 8.210 nan 0.000 0.415 223 F N 0.952 120.909 119.950 0.012 0.000 2.604 223 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 223 F C 2.141 177.953 175.800 0.020 0.000 1.131 223 F CA 0.761 58.773 58.000 0.020 0.000 1.457 223 F CB -0.877 38.148 39.000 0.042 0.000 1.095 223 F HN 0.185 nan 8.300 nan 0.000 0.574 224 N N -0.232 118.581 118.700 0.189 0.000 2.428 224 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 224 N C 0.909 176.464 175.510 0.076 0.000 1.028 224 N CA 0.751 53.870 53.050 0.114 0.000 0.877 224 N CB -0.405 38.134 38.487 0.087 0.000 1.064 224 N HN 0.059 nan 8.380 nan 0.000 0.434 225 D N 1.459 121.894 120.400 0.058 0.000 2.368 225 D HA 0.022 4.661 4.640 -0.000 0.000 0.250 225 D C -0.200 176.125 176.300 0.041 0.000 1.142 225 D CA 0.834 54.855 54.000 0.035 0.000 0.925 225 D CB -0.026 40.782 40.800 0.014 0.000 0.896 225 D HN 0.372 nan 8.370 nan 0.000 0.525 226 E N -0.575 119.664 120.200 0.064 0.000 2.366 226 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 226 E C 0.576 177.213 176.600 0.062 0.000 0.923 226 E CA -0.704 55.733 56.400 0.062 0.000 0.761 226 E CB 1.736 31.487 29.700 0.084 0.000 1.231 226 E HN -0.229 nan 8.360 nan 0.000 0.443 227 N N 0.878 119.603 118.700 0.041 0.000 2.048 227 N HA -0.205 4.535 4.740 -0.000 0.000 0.197 227 N C 0.339 175.863 175.510 0.023 0.000 1.048 227 N CA 2.220 55.287 53.050 0.028 0.000 0.887 227 N CB -0.210 38.288 38.487 0.019 0.000 1.081 227 N HN 0.375 nan 8.380 nan 0.000 0.512 228 V N 1.682 121.601 119.914 0.009 0.000 5.384 228 V HA -0.232 3.888 4.120 -0.000 0.000 0.326 228 V C 1.451 177.512 176.094 -0.054 0.000 0.689 228 V CA 1.290 63.565 62.300 -0.042 0.000 1.241 228 V CB -1.455 30.340 31.823 -0.047 0.000 1.471 228 V HN 0.631 nan 8.190 nan 0.000 0.451 229 E N 2.431 122.596 120.200 -0.058 0.000 2.051 229 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 229 E C 0.978 177.529 176.600 -0.082 0.000 0.991 229 E CA 1.373 57.740 56.400 -0.054 0.000 0.799 229 E CB 0.012 29.683 29.700 -0.049 0.000 0.748 229 E HN 1.020 nan 8.360 nan 0.000 0.449 230 T N -1.780 112.697 114.554 -0.128 0.000 2.865 230 T HA 0.587 4.937 4.350 -0.000 0.000 0.294 230 T C -0.916 173.636 174.700 -0.246 0.000 1.119 230 T CA -1.014 60.990 62.100 -0.159 0.000 1.007 230 T CB 2.254 71.026 68.868 -0.160 0.000 1.225 230 T HN -0.035 nan 8.240 nan 0.000 0.515 231 V N 1.809 121.570 119.914 -0.255 0.000 2.638 231 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 231 V C -0.461 175.483 176.094 -0.251 0.000 1.052 231 V CA -0.906 61.184 62.300 -0.351 0.000 0.885 231 V CB 1.662 33.267 31.823 -0.364 0.000 0.999 231 V HN 0.874 nan 8.190 nan 0.000 0.424 232 I N 4.602 125.027 120.570 -0.242 0.000 2.359 232 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 232 I C -0.538 175.510 176.117 -0.115 0.000 0.987 232 I CA -0.443 60.755 61.300 -0.170 0.000 1.225 232 I CB 1.137 39.040 38.000 -0.163 0.000 1.366 232 I HN 0.625 nan 8.210 nan 0.000 0.466 233 H N 6.435 125.370 119.070 -0.225 0.000 2.970 233 H HA 0.266 4.822 4.556 -0.000 0.000 0.315 233 H C -0.104 175.040 175.328 -0.306 0.000 0.992 233 H CA -0.865 55.013 56.048 -0.284 0.000 1.363 233 H CB 1.680 31.206 29.762 -0.395 0.000 1.532 233 H HN 0.865 nan 8.280 nan 0.000 0.514 234 C N 2.211 121.431 119.300 -0.132 0.000 2.926 234 C HA 0.518 4.978 4.460 -0.000 0.000 0.272 234 C C 1.614 176.605 174.990 0.001 0.000 1.249 234 C CA 0.079 59.055 59.018 -0.071 0.000 1.691 234 C CB -0.642 27.048 27.740 -0.084 0.000 1.983 234 C HN 0.660 nan 8.230 nan 0.000 0.615 235 G N 0.616 109.361 108.800 -0.091 0.000 2.574 235 G HA2 0.423 4.383 3.960 -0.000 0.000 0.248 235 G HA3 0.423 4.383 3.960 -0.000 0.000 0.248 235 G C -1.068 173.638 174.900 -0.324 0.000 1.422 235 G CA -0.264 44.795 45.100 -0.067 0.000 1.051 235 G HN 0.372 nan 8.290 nan 0.000 0.560 236 D N 0.554 120.733 120.400 -0.369 0.000 2.347 236 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 236 D C 0.449 176.598 176.300 -0.252 0.000 1.149 236 D CA -0.168 53.641 54.000 -0.317 0.000 0.850 236 D CB 1.392 42.008 40.800 -0.307 0.000 1.061 236 D HN 0.126 nan 8.370 nan 0.000 0.487 237 F N 1.306 121.188 119.950 -0.113 0.000 2.163 237 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 237 F C 2.267 177.989 175.800 -0.130 0.000 1.094 237 F CA 0.062 58.019 58.000 -0.073 0.000 1.290 237 F CB -0.421 38.484 39.000 -0.158 0.000 1.017 237 F HN 0.260 nan 8.300 nan 0.000 0.483 238 V N -1.902 118.106 119.914 0.158 0.000 0.591 238 V HA -0.329 3.791 4.120 -0.000 0.000 0.092 238 V C 0.548 176.584 176.094 -0.097 0.000 1.814 238 V CA 1.325 63.638 62.300 0.021 0.000 3.395 238 V CB -1.513 30.333 31.823 0.039 0.000 0.682 238 V HN 0.301 nan 8.190 nan 0.000 0.704 239 S N 0.319 115.865 115.700 -0.256 0.000 2.578 239 S HA 0.589 5.059 4.470 -0.000 0.000 0.283 239 S C 0.613 174.861 174.600 -0.586 0.000 1.195 239 S CA -0.035 57.876 58.200 -0.483 0.000 1.050 239 S CB 1.807 64.503 63.200 -0.840 0.000 1.012 239 S HN 0.460 nan 8.310 nan 0.000 0.511 240 L N 1.602 122.531 121.223 -0.491 0.000 2.013 240 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 240 L C 2.185 178.886 176.870 -0.282 0.000 1.073 240 L CA 1.732 56.244 54.840 -0.547 0.000 0.753 240 L CB -0.497 41.105 42.059 -0.761 0.000 0.890 240 L HN 0.887 nan 8.230 nan 0.000 0.432 241 F N -1.923 118.035 119.950 0.013 0.000 2.373 241 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 241 F C 1.954 177.832 175.800 0.130 0.000 1.080 241 F CA 0.665 58.753 58.000 0.147 0.000 1.417 241 F CB -1.665 37.402 39.000 0.111 0.000 1.070 241 F HN -0.206 nan 8.300 nan 0.000 0.546 242 V N 1.231 121.048 119.914 -0.162 0.000 2.427 242 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 242 V C 2.647 178.826 176.094 0.142 0.000 1.051 242 V CA 1.235 63.544 62.300 0.016 0.000 1.048 242 V CB -0.599 31.220 31.823 -0.007 0.000 0.666 242 V HN 0.353 nan 8.190 nan 0.000 0.456 243 I N 0.007 120.680 120.570 0.172 0.000 2.264 243 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 243 I C 2.333 178.637 176.117 0.312 0.000 1.111 243 I CA 1.445 62.930 61.300 0.309 0.000 1.382 243 I CB -1.191 36.948 38.000 0.232 0.000 1.060 243 I HN 0.319 nan 8.210 nan 0.000 0.418 244 K N 0.852 121.424 120.400 0.287 0.000 2.442 244 K HA -0.125 4.195 4.320 -0.000 0.000 0.198 244 K C 1.765 178.424 176.600 0.098 0.000 1.044 244 K CA 0.626 57.025 56.287 0.186 0.000 0.948 244 K CB -0.130 32.481 32.500 0.184 0.000 0.762 244 K HN 0.416 nan 8.250 nan 0.000 0.472 245 E N -0.291 119.924 120.200 0.025 0.000 2.158 245 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 245 E C 1.700 178.199 176.600 -0.169 0.000 0.982 245 E CA 0.588 56.913 56.400 -0.124 0.000 0.823 245 E CB -0.139 29.393 29.700 -0.279 0.000 0.766 245 E HN 0.251 nan 8.360 nan 0.000 0.468 246 F N 1.947 121.961 119.950 0.108 0.000 2.502 246 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 246 F C 1.565 177.406 175.800 0.068 0.000 1.111 246 F CA 0.637 58.695 58.000 0.096 0.000 1.445 246 F CB -0.276 38.783 39.000 0.098 0.000 1.081 246 F HN 0.028 nan 8.300 nan 0.000 0.558 247 E N 0.131 120.444 120.200 0.189 0.000 2.773 247 E HA -0.036 4.314 4.350 -0.000 0.000 0.302 247 E C 0.298 176.948 176.600 0.083 0.000 1.574 247 E CA 0.164 56.634 56.400 0.117 0.000 1.775 247 E CB -0.733 29.011 29.700 0.072 0.000 1.413 247 E HN 0.245 nan 8.360 nan 0.000 0.471 248 N N 0.951 119.713 118.700 0.103 0.000 1.975 248 N HA 0.035 4.775 4.740 -0.000 0.000 0.220 248 N C -1.437 174.132 175.510 0.099 0.000 1.413 248 N CA -0.179 52.915 53.050 0.073 0.000 0.722 248 N CB 0.663 39.174 38.487 0.040 0.000 1.151 248 N HN 0.366 nan 8.380 nan 0.000 0.557 249 L N 1.557 122.869 121.223 0.148 0.000 2.313 249 L HA 0.557 4.897 4.340 -0.000 0.000 0.283 249 L C 1.001 177.942 176.870 0.118 0.000 1.013 249 L CA -0.226 54.719 54.840 0.175 0.000 0.816 249 L CB 1.135 43.372 42.059 0.298 0.000 1.236 249 L HN -0.115 nan 8.230 nan 0.000 0.419 250 N N 3.129 121.886 118.700 0.095 0.000 2.039 250 N HA -0.065 4.675 4.740 -0.000 0.000 0.193 250 N C 0.618 176.152 175.510 0.040 0.000 1.044 250 N CA 1.337 54.423 53.050 0.059 0.000 0.847 250 N CB -0.565 37.952 38.487 0.051 0.000 1.030 250 N HN 0.782 nan 8.380 nan 0.000 0.422 251 A N 2.073 124.911 122.820 0.030 0.000 2.475 251 A HA 0.094 4.413 4.320 -0.000 0.000 0.239 251 A C 0.766 178.337 177.584 -0.021 0.000 1.087 251 A CA -0.239 51.789 52.037 -0.015 0.000 0.779 251 A CB -0.079 18.884 19.000 -0.062 0.000 1.036 251 A HN 0.539 nan 8.150 nan 0.000 0.506 252 N N -0.407 118.261 118.700 -0.052 0.000 2.447 252 N HA 0.527 5.267 4.740 -0.000 0.000 0.271 252 N C -0.867 174.585 175.510 -0.098 0.000 1.226 252 N CA -0.310 52.705 53.050 -0.059 0.000 0.980 252 N CB 0.955 39.407 38.487 -0.059 0.000 1.206 252 N HN 0.509 nan 8.380 nan 0.000 0.558 253 I N -0.186 120.320 120.570 -0.108 0.000 2.509 253 I HA 0.337 4.506 4.170 -0.000 0.000 0.293 253 I C -0.887 175.145 176.117 -0.141 0.000 1.020 253 I CA -1.003 60.209 61.300 -0.148 0.000 1.088 253 I CB 1.688 39.571 38.000 -0.194 0.000 1.267 253 I HN 0.349 nan 8.210 nan 0.000 0.430 254 I N 5.395 125.874 120.570 -0.152 0.000 2.495 254 I HA 0.551 4.721 4.170 -0.000 0.000 0.277 254 I C 0.093 176.127 176.117 -0.138 0.000 1.045 254 I CA -0.085 61.129 61.300 -0.144 0.000 1.135 254 I CB 1.438 39.343 38.000 -0.159 0.000 1.241 254 I HN 0.562 nan 8.210 nan 0.000 0.469 255 A N 3.619 126.356 122.820 -0.138 0.000 2.322 255 A HA 0.978 5.298 4.320 -0.000 0.000 0.327 255 A C -0.245 177.224 177.584 -0.192 0.000 1.134 255 A CA -0.495 51.476 52.037 -0.111 0.000 0.831 255 A CB 1.293 20.308 19.000 0.026 0.000 1.288 255 A HN 0.461 nan 8.150 nan 0.000 0.472 256 T N 0.502 114.950 114.554 -0.177 0.000 2.893 256 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 256 T C -1.291 173.285 174.700 -0.207 0.000 1.028 256 T CA -0.013 61.943 62.100 -0.242 0.000 0.995 256 T CB 0.550 69.314 68.868 -0.175 0.000 1.051 256 T HN 0.352 nan 8.240 nan 0.000 0.470 257 Y N 1.324 121.588 120.300 -0.060 0.000 2.425 257 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 257 Y C 1.221 176.980 175.900 -0.234 0.000 1.157 257 Y CA -0.023 58.034 58.100 -0.073 0.000 1.372 257 Y CB 0.318 38.755 38.460 -0.039 0.000 1.253 257 Y HN 0.767 nan 8.280 nan 0.000 0.536 258 G N 1.708 110.370 108.800 -0.230 0.000 2.511 258 G HA2 0.130 4.090 3.960 -0.000 0.000 0.316 258 G HA3 0.130 4.090 3.960 -0.000 0.000 0.316 258 G C 0.530 175.197 174.900 -0.388 0.000 1.210 258 G CA -0.894 43.653 45.100 -0.921 0.000 0.969 258 G HN 0.721 nan 8.290 nan 0.000 0.492 259 N N -0.183 118.289 118.700 -0.379 0.000 2.512 259 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 259 N C 0.715 176.268 175.510 0.073 0.000 1.073 259 N CA 0.450 53.605 53.050 0.175 0.000 0.911 259 N CB 0.124 38.816 38.487 0.343 0.000 0.964 259 N HN 0.411 nan 8.380 nan 0.000 0.447 260 N N 0.688 119.393 118.700 0.009 0.000 2.282 260 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 260 N C -0.732 174.789 175.510 0.018 0.000 1.099 260 N CA 0.018 53.100 53.050 0.053 0.000 0.878 260 N CB 0.342 38.908 38.487 0.132 0.000 0.993 260 N HN 0.181 nan 8.380 nan 0.000 0.481 261 D N 0.936 121.331 120.400 -0.007 0.000 2.357 261 D HA 0.055 4.695 4.640 -0.000 0.000 0.265 261 D C 1.391 177.663 176.300 -0.046 0.000 1.334 261 D CA 0.101 54.105 54.000 0.007 0.000 0.984 261 D CB 0.736 41.599 40.800 0.105 0.000 1.077 261 D HN 0.219 nan 8.370 nan 0.000 0.514 262 G N 2.402 111.167 108.800 -0.058 0.000 2.408 262 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 262 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 262 G C 0.708 175.535 174.900 -0.123 0.000 1.150 262 G CA 0.103 45.157 45.100 -0.078 0.000 0.776 262 G HN 0.365 nan 8.290 nan 0.000 0.542 263 E N 0.713 120.821 120.200 -0.154 0.000 2.282 263 E HA 0.209 4.559 4.350 -0.000 0.000 0.247 263 E C 0.988 177.462 176.600 -0.210 0.000 1.113 263 E CA -0.347 55.938 56.400 -0.192 0.000 1.095 263 E CB 0.615 30.169 29.700 -0.244 0.000 1.328 263 E HN 0.398 nan 8.360 nan 0.000 0.463 264 R N -0.076 120.268 120.500 -0.260 0.000 2.096 264 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 264 R C 2.263 178.463 176.300 -0.167 0.000 1.127 264 R CA 1.054 56.922 56.100 -0.388 0.000 0.968 264 R CB -0.489 29.289 30.300 -0.870 0.000 0.861 264 R HN 0.354 nan 8.270 nan 0.000 0.440 265 C N 1.673 120.879 119.300 -0.157 0.000 2.504 265 C HA -0.123 4.337 4.460 -0.000 0.000 0.285 265 C C 2.211 177.162 174.990 -0.064 0.000 1.225 265 C CA 1.122 60.091 59.018 -0.081 0.000 1.755 265 C CB -0.546 27.149 27.740 -0.075 0.000 2.065 265 C HN 0.441 nan 8.230 nan 0.000 0.452 266 K N 0.075 120.396 120.400 -0.131 0.000 2.283 266 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 266 K C 1.704 178.101 176.600 -0.340 0.000 1.048 266 K CA 0.775 56.945 56.287 -0.194 0.000 0.948 266 K CB -0.330 31.963 32.500 -0.345 0.000 0.742 266 K HN 0.362 nan 8.250 nan 0.000 0.458 267 L N 2.003 123.046 121.223 -0.300 0.000 2.017 267 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 267 L C 2.335 179.119 176.870 -0.144 0.000 1.073 267 L CA 1.771 56.427 54.840 -0.306 0.000 0.745 267 L CB -0.407 41.512 42.059 -0.234 0.000 0.894 267 L HN 0.059 nan 8.230 nan 0.000 0.432 268 K N -0.616 119.772 120.400 -0.021 0.000 2.097 268 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 268 K C 1.840 178.469 176.600 0.049 0.000 1.050 268 K CA 1.303 57.596 56.287 0.010 0.000 0.938 268 K CB 0.062 32.608 32.500 0.077 0.000 0.718 268 K HN 0.447 nan 8.250 nan 0.000 0.442 269 E N -0.321 119.939 120.200 0.100 0.000 2.031 269 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 269 E C 1.850 178.601 176.600 0.251 0.000 0.994 269 E CA 1.444 57.948 56.400 0.174 0.000 0.800 269 E CB -0.259 29.585 29.700 0.240 0.000 0.752 269 E HN 0.397 nan 8.360 nan 0.000 0.447 270 W N 1.202 122.471 121.300 -0.051 0.000 2.342 270 W HA -0.080 4.580 4.660 -0.000 0.000 0.297 270 W C 2.117 178.601 176.519 -0.058 0.000 1.213 270 W CA 0.562 57.878 57.345 -0.049 0.000 1.251 270 W CB -0.796 28.630 29.460 -0.058 0.000 1.136 270 W HN 0.067 nan 8.180 nan 0.000 0.526 271 L N 0.041 121.346 121.223 0.137 0.000 2.093 271 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 271 L C 2.547 179.427 176.870 0.017 0.000 1.085 271 L CA 1.091 55.943 54.840 0.020 0.000 0.755 271 L CB -0.540 41.465 42.059 -0.091 0.000 0.904 271 L HN -0.194 nan 8.230 nan 0.000 0.435 272 K N -0.083 120.335 120.400 0.029 0.000 2.097 272 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 272 K C 1.635 178.243 176.600 0.013 0.000 1.050 272 K CA 1.321 57.617 56.287 0.015 0.000 0.938 272 K CB -0.442 32.071 32.500 0.022 0.000 0.718 272 K HN 0.267 nan 8.250 nan 0.000 0.442 273 D N 0.950 121.362 120.400 0.019 0.000 2.149 273 D HA -0.133 4.506 4.640 -0.000 0.000 0.198 273 D C 1.744 178.040 176.300 -0.008 0.000 0.990 273 D CA 0.757 54.749 54.000 -0.013 0.000 0.839 273 D CB -0.048 40.715 40.800 -0.061 0.000 0.948 273 D HN 0.055 nan 8.370 nan 0.000 0.460 274 I N -0.144 120.436 120.570 0.017 0.000 2.394 274 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 274 I C 0.683 176.810 176.117 0.018 0.000 1.136 274 I CA 0.979 62.297 61.300 0.029 0.000 1.425 274 I CB -1.019 37.022 38.000 0.068 0.000 1.079 274 I HN 0.063 nan 8.210 nan 0.000 0.425 275 N N 0.135 118.839 118.700 0.007 0.000 3.126 275 N HA -0.040 4.700 4.740 -0.000 0.000 0.233 275 N C 0.570 176.076 175.510 -0.007 0.000 1.069 275 N CA 0.000 53.050 53.050 -0.001 0.000 1.071 275 N CB 1.116 39.602 38.487 -0.002 0.000 1.683 275 N HN 0.185 nan 8.380 nan 0.000 0.586 276 E N 2.004 122.200 120.200 -0.007 0.000 2.085 276 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 276 E C 0.570 177.162 176.600 -0.013 0.000 0.994 276 E CA 1.401 57.797 56.400 -0.007 0.000 0.801 276 E CB -0.036 29.661 29.700 -0.005 0.000 0.743 276 E HN 0.693 nan 8.360 nan 0.000 0.453 277 E N 1.353 121.542 120.200 -0.017 0.000 2.070 277 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 277 E C 0.367 176.945 176.600 -0.037 0.000 1.004 277 E CA 0.622 57.006 56.400 -0.025 0.000 0.805 277 E CB -0.323 29.360 29.700 -0.028 0.000 0.744 277 E HN 0.258 nan 8.360 nan 0.000 0.451 278 N N 1.404 120.078 118.700 -0.043 0.000 2.167 278 N HA -0.065 4.675 4.740 -0.000 0.000 0.258 278 N C -0.006 175.464 175.510 -0.067 0.000 1.241 278 N CA 1.005 54.016 53.050 -0.064 0.000 0.829 278 N CB 0.201 38.649 38.487 -0.065 0.000 1.072 278 N HN 0.219 nan 8.380 nan 0.000 0.466 279 I N -1.784 118.732 120.570 -0.090 0.000 2.752 279 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 279 I C -0.981 175.052 176.117 -0.141 0.000 1.219 279 I CA -0.992 60.254 61.300 -0.090 0.000 1.030 279 I CB 2.211 40.172 38.000 -0.065 0.000 1.259 279 I HN 0.349 nan 8.210 nan 0.000 0.423 280 I N 3.833 124.300 120.570 -0.172 0.000 2.607 280 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 280 I C -2.044 173.871 176.117 -0.336 0.000 1.129 280 I CA 0.134 61.235 61.300 -0.333 0.000 1.042 280 I CB 1.887 39.589 38.000 -0.496 0.000 1.242 280 I HN 0.827 nan 8.210 nan 0.000 0.421 281 D N 4.328 124.514 120.400 -0.357 0.000 2.653 281 D HA 0.173 4.813 4.640 -0.000 0.000 0.258 281 D C 0.021 176.275 176.300 -0.077 0.000 1.252 281 D CA -0.307 53.641 54.000 -0.087 0.000 0.777 281 D CB 2.030 42.852 40.800 0.038 0.000 1.339 281 D HN 0.516 nan 8.370 nan 0.000 0.422 282 D N 0.049 120.515 120.400 0.111 0.000 2.123 282 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 282 D C 0.291 176.225 176.300 -0.611 0.000 0.992 282 D CA 1.425 55.324 54.000 -0.169 0.000 0.833 282 D CB 0.185 40.882 40.800 -0.171 0.000 0.954 282 D HN 0.227 nan 8.370 nan 0.000 0.455 283 F N -0.703 119.280 119.950 0.055 0.000 2.603 283 F HA 0.478 5.005 4.527 -0.000 0.000 0.317 283 F C 0.022 175.788 175.800 -0.056 0.000 1.066 283 F CA -1.044 56.929 58.000 -0.046 0.000 0.941 283 F CB 2.036 41.097 39.000 0.102 0.000 1.291 283 F HN -0.319 nan 8.300 nan 0.000 0.472 284 I N 1.698 122.281 120.570 0.021 0.000 2.563 284 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 284 I C -0.872 175.313 176.117 0.113 0.000 1.123 284 I CA -0.220 61.107 61.300 0.045 0.000 1.059 284 I CB 1.568 39.539 38.000 -0.048 0.000 1.229 284 I HN 0.520 nan 8.210 nan 0.000 0.442 285 S N 6.369 122.221 115.700 0.253 0.000 2.429 285 S HA 0.871 5.340 4.470 -0.000 0.000 0.302 285 S C -0.302 174.465 174.600 0.278 0.000 1.115 285 S CA -0.322 58.105 58.200 0.377 0.000 1.095 285 S CB 0.731 64.216 63.200 0.475 0.000 0.987 285 S HN 0.517 nan 8.310 nan 0.000 0.474 286 V N 2.029 122.127 119.914 0.307 0.000 3.096 286 V HA 0.804 4.923 4.120 -0.000 0.000 0.310 286 V C -1.241 175.032 176.094 0.299 0.000 1.438 286 V CA -0.928 61.502 62.300 0.217 0.000 1.042 286 V CB 1.492 33.365 31.823 0.083 0.000 1.069 286 V HN 0.840 nan 8.190 nan 0.000 0.470 287 E N -0.234 120.091 120.200 0.209 0.000 2.366 287 E HA 0.781 5.131 4.350 -0.000 0.000 0.278 287 E C -2.226 174.471 176.600 0.162 0.000 0.923 287 E CA -0.757 55.801 56.400 0.265 0.000 0.761 287 E CB 2.515 32.322 29.700 0.179 0.000 1.231 287 E HN 0.760 nan 8.360 nan 0.000 0.443 288 I N 2.512 123.227 120.570 0.242 0.000 2.722 288 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 288 I C -0.671 175.564 176.117 0.196 0.000 1.267 288 I CA -0.414 60.960 61.300 0.124 0.000 1.036 288 I CB 2.174 40.145 38.000 -0.049 0.000 1.281 288 I HN 0.702 nan 8.210 nan 0.000 0.423 289 D N 4.380 124.847 120.400 0.113 0.000 2.708 289 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 289 D C -0.039 176.326 176.300 0.108 0.000 1.146 289 D CA 1.383 55.445 54.000 0.103 0.000 0.662 289 D CB -0.292 40.577 40.800 0.115 0.000 1.059 289 D HN 0.916 nan 8.370 nan 0.000 0.428 290 D N -2.113 118.347 120.400 0.101 0.000 2.837 290 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 290 D C 0.595 176.952 176.300 0.095 0.000 1.033 290 D CA 0.923 54.973 54.000 0.082 0.000 1.021 290 D CB -0.879 39.955 40.800 0.055 0.000 1.101 290 D HN 0.437 nan 8.370 nan 0.000 0.431 291 L N 0.432 121.744 121.223 0.149 0.000 2.350 291 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 291 L C 0.725 177.704 176.870 0.181 0.000 1.099 291 L CA -0.307 54.596 54.840 0.104 0.000 0.808 291 L CB 0.832 42.922 42.059 0.051 0.000 1.149 291 L HN -0.290 nan 8.230 nan 0.000 0.442 292 K N 2.503 122.945 120.400 0.070 0.000 2.248 292 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 292 K C -1.063 175.664 176.600 0.211 0.000 1.054 292 K CA 0.116 56.530 56.287 0.211 0.000 0.903 292 K CB 0.462 33.034 32.500 0.121 0.000 1.077 292 K HN 0.122 nan 8.250 nan 0.000 0.474 293 F N 2.764 122.895 119.950 0.301 0.000 2.507 293 F HA 0.547 5.074 4.527 -0.000 0.000 0.327 293 F C -0.478 175.390 175.800 0.114 0.000 1.068 293 F CA -0.877 57.239 58.000 0.193 0.000 0.965 293 F CB 1.160 40.211 39.000 0.086 0.000 1.192 293 F HN 0.295 nan 8.300 nan 0.000 0.476 294 F N 3.851 123.737 119.950 -0.106 0.000 2.617 294 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 294 F C -1.506 174.244 175.800 -0.082 0.000 1.179 294 F CA -1.196 56.570 58.000 -0.390 0.000 0.965 294 F CB 0.799 39.199 39.000 -1.000 0.000 1.232 294 F HN 0.258 nan 8.300 nan 0.000 0.461 295 I N 4.692 124.918 120.570 -0.574 0.000 2.530 295 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 295 I C -0.325 175.455 176.117 -0.562 0.000 1.011 295 I CA -0.750 60.304 61.300 -0.409 0.000 1.107 295 I CB 2.325 40.208 38.000 -0.194 0.000 1.285 295 I HN 0.616 nan 8.210 nan 0.000 0.436 296 T N 2.424 116.789 114.554 -0.316 0.000 3.128 296 T HA 0.192 4.542 4.350 -0.000 0.000 0.363 296 T C -1.351 173.330 174.700 -0.031 0.000 1.610 296 T CA -0.645 61.325 62.100 -0.217 0.000 1.126 296 T CB 0.727 69.488 68.868 -0.179 0.000 1.416 296 T HN 0.689 nan 8.240 nan 0.000 0.480 297 H N 2.544 121.527 119.070 -0.145 0.000 2.803 297 H HA 0.466 5.022 4.556 -0.000 0.000 0.330 297 H C 1.528 176.822 175.328 -0.057 0.000 1.057 297 H CA 1.615 57.569 56.048 -0.155 0.000 1.458 297 H CB 0.746 30.295 29.762 -0.355 0.000 1.470 297 H HN 0.883 nan 8.280 nan 0.000 0.560 298 G N 3.629 112.291 108.800 -0.231 0.000 2.900 298 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.250 298 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.250 298 G C 0.795 175.686 174.900 -0.014 0.000 1.141 298 G CA 1.864 47.001 45.100 0.062 0.000 0.756 298 G HN 1.063 nan 8.290 nan 0.000 0.767 299 H N -1.327 117.444 119.070 -0.498 0.000 1.452 299 H HA -0.234 4.322 4.556 -0.000 0.000 0.090 299 H C 0.466 175.623 175.328 -0.284 0.000 0.670 299 H CA 1.049 56.770 56.048 -0.545 0.000 1.901 299 H CB -1.330 28.078 29.762 -0.590 0.000 2.257 299 H HN 0.627 nan 8.280 nan 0.000 0.961 300 H N 2.709 121.892 119.070 0.188 0.000 3.289 300 H HA -0.058 4.498 4.556 -0.000 0.000 0.248 300 H C 1.249 176.660 175.328 0.138 0.000 1.175 300 H CA 0.643 56.778 56.048 0.145 0.000 1.496 300 H CB 0.915 30.809 29.762 0.221 0.000 1.571 300 H HN 0.398 nan 8.280 nan 0.000 0.495 301 Q N 3.623 123.528 119.800 0.174 0.000 1.998 301 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 301 Q C 2.022 178.083 176.000 0.102 0.000 1.002 301 Q CA 2.778 58.646 55.803 0.110 0.000 0.858 301 Q CB -0.271 28.518 28.738 0.085 0.000 0.932 301 Q HN 0.697 nan 8.270 nan 0.000 0.416 302 S N -0.611 115.151 115.700 0.104 0.000 2.378 302 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 302 S C 2.057 176.703 174.600 0.076 0.000 1.052 302 S CA 1.928 60.172 58.200 0.072 0.000 1.084 302 S CB -1.326 61.910 63.200 0.061 0.000 0.950 302 S HN 0.270 nan 8.310 nan 0.000 0.440 303 V N 1.978 121.971 119.914 0.132 0.000 2.392 303 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 303 V C 2.430 178.631 176.094 0.178 0.000 1.059 303 V CA 1.814 64.192 62.300 0.129 0.000 1.051 303 V CB -0.981 30.973 31.823 0.219 0.000 0.658 303 V HN 0.404 nan 8.190 nan 0.000 0.455 304 L N 0.118 121.467 121.223 0.209 0.000 2.044 304 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 304 L C 2.393 179.287 176.870 0.039 0.000 1.075 304 L CA 2.029 56.961 54.840 0.153 0.000 0.747 304 L CB -0.633 41.429 42.059 0.005 0.000 0.903 304 L HN 0.273 nan 8.230 nan 0.000 0.435 305 E N -0.451 119.756 120.200 0.012 0.000 2.049 305 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 305 E C 2.307 178.901 176.600 -0.009 0.000 1.007 305 E CA 2.371 58.765 56.400 -0.010 0.000 0.809 305 E CB -0.426 29.274 29.700 -0.000 0.000 0.749 305 E HN 0.517 nan 8.360 nan 0.000 0.450 306 M N -0.466 119.128 119.600 -0.011 0.000 2.108 306 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 306 M C 2.102 178.368 176.300 -0.055 0.000 1.066 306 M CA 2.095 57.373 55.300 -0.036 0.000 1.107 306 M CB -0.166 32.403 32.600 -0.051 0.000 1.356 306 M HN 0.200 nan 8.290 nan 0.000 0.406 307 A N 0.918 123.684 122.820 -0.089 0.000 1.865 307 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 307 A C 1.997 179.588 177.584 0.013 0.000 1.191 307 A CA 2.062 54.010 52.037 -0.148 0.000 0.623 307 A CB -1.098 17.694 19.000 -0.347 0.000 0.826 307 A HN 0.641 nan 8.150 nan 0.000 0.444 308 I N -0.698 119.886 120.570 0.024 0.000 2.142 308 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 308 I C 2.546 178.675 176.117 0.020 0.000 1.078 308 I CA 2.038 63.360 61.300 0.037 0.000 1.343 308 I CB -0.291 37.717 38.000 0.013 0.000 1.046 308 I HN 0.368 nan 8.210 nan 0.000 0.405 309 K N 0.924 121.324 120.400 0.000 0.000 2.442 309 K HA -0.132 4.188 4.320 -0.000 0.000 0.198 309 K C 2.146 178.737 176.600 -0.015 0.000 1.042 309 K CA 1.297 57.579 56.287 -0.009 0.000 0.958 309 K CB 0.020 32.511 32.500 -0.013 0.000 0.766 309 K HN 0.381 nan 8.250 nan 0.000 0.474 310 S N -0.666 115.024 115.700 -0.016 0.000 2.406 310 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 310 S C 1.497 176.072 174.600 -0.041 0.000 1.020 310 S CA 0.761 58.940 58.200 -0.035 0.000 0.965 310 S CB -0.377 62.795 63.200 -0.047 0.000 0.798 310 S HN 0.485 nan 8.310 nan 0.000 0.488 311 G N 0.943 109.733 108.800 -0.017 0.000 2.176 311 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 311 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 311 G C 0.374 175.225 174.900 -0.082 0.000 1.024 311 G CA 0.538 45.621 45.100 -0.030 0.000 0.755 311 G HN 0.574 nan 8.290 nan 0.000 0.507 312 L N -1.581 119.554 121.223 -0.148 0.000 2.607 312 L HA 0.386 4.726 4.340 -0.000 0.000 0.228 312 L C 0.562 177.103 176.870 -0.548 0.000 1.123 312 L CA 0.015 54.637 54.840 -0.363 0.000 0.890 312 L CB 0.112 41.866 42.059 -0.508 0.000 1.103 312 L HN 0.282 nan 8.230 nan 0.000 0.468 313 Y N -1.342 118.931 120.300 -0.045 0.000 2.536 313 Y HA 0.244 4.794 4.550 -0.000 0.000 0.347 313 Y C 0.807 176.671 175.900 -0.061 0.000 1.000 313 Y CA -1.033 57.050 58.100 -0.029 0.000 1.051 313 Y CB 1.308 39.780 38.460 0.019 0.000 1.259 313 Y HN -0.155 nan 8.280 nan 0.000 0.468 314 D N 0.514 120.946 120.400 0.054 0.000 2.216 314 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 314 D C -0.225 176.001 176.300 -0.124 0.000 0.960 314 D CA 1.273 55.235 54.000 -0.063 0.000 0.861 314 D CB 0.663 41.391 40.800 -0.121 0.000 0.985 314 D HN 0.143 nan 8.370 nan 0.000 0.493 315 V N 0.960 120.734 119.914 -0.233 0.000 2.823 315 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 315 V C -0.228 175.821 176.094 -0.074 0.000 1.072 315 V CA -0.833 61.310 62.300 -0.263 0.000 0.937 315 V CB 2.937 34.343 31.823 -0.694 0.000 1.013 315 V HN -0.257 nan 8.190 nan 0.000 0.430 316 V N 4.930 124.859 119.914 0.024 0.000 2.524 316 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 316 V C -0.546 175.641 176.094 0.155 0.000 1.035 316 V CA -0.226 62.144 62.300 0.118 0.000 0.867 316 V CB 1.624 33.537 31.823 0.150 0.000 1.004 316 V HN 0.697 nan 8.190 nan 0.000 0.426 317 I N 6.218 126.870 120.570 0.136 0.000 2.441 317 I HA 0.719 4.889 4.170 -0.000 0.000 0.295 317 I C -0.640 175.565 176.117 0.147 0.000 0.994 317 I CA -0.736 60.624 61.300 0.100 0.000 1.144 317 I CB 1.755 39.776 38.000 0.035 0.000 1.314 317 I HN 0.805 nan 8.210 nan 0.000 0.445 318 Y N 3.112 123.367 120.300 -0.074 0.000 2.677 318 Y HA 0.823 5.373 4.550 -0.000 0.000 0.334 318 Y C -0.283 175.548 175.900 -0.115 0.000 1.196 318 Y CA -0.799 57.245 58.100 -0.094 0.000 1.059 318 Y CB 1.102 39.531 38.460 -0.053 0.000 1.315 318 Y HN 0.573 nan 8.280 nan 0.000 0.455 319 G N -0.112 108.549 108.800 -0.231 0.000 3.359 319 G HA2 0.383 4.343 3.960 -0.000 0.000 0.187 319 G HA3 0.383 4.343 3.960 -0.000 0.000 0.187 319 G C -0.202 174.530 174.900 -0.280 0.000 1.294 319 G CA 0.505 45.397 45.100 -0.347 0.000 0.769 319 G HN 1.485 nan 8.290 nan 0.000 0.733 320 H N -1.280 117.410 119.070 -0.634 0.000 4.912 320 H HA -0.340 4.216 4.556 -0.000 0.000 0.078 320 H C 1.971 177.238 175.328 -0.101 0.000 0.572 320 H CA 4.091 59.782 56.048 -0.595 0.000 1.083 320 H CB -1.613 27.672 29.762 -0.794 0.000 0.482 320 H HN 0.794 nan 8.280 nan 0.000 0.736 321 T N -2.989 111.451 114.554 -0.190 0.000 3.023 321 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 321 T C 1.178 175.925 174.700 0.079 0.000 1.093 321 T CA 1.425 63.457 62.100 -0.113 0.000 1.129 321 T CB -0.279 68.599 68.868 0.017 0.000 0.899 321 T HN 0.809 nan 8.240 nan 0.000 0.491 322 H N -0.203 118.811 119.070 -0.093 0.000 3.898 322 H HA -0.091 4.465 4.556 -0.000 0.000 0.171 322 H C -0.755 174.544 175.328 -0.048 0.000 0.920 322 H CA 1.314 57.334 56.048 -0.046 0.000 1.238 322 H CB -1.336 28.412 29.762 -0.023 0.000 0.997 322 H HN 0.471 nan 8.280 nan 0.000 0.380 323 E N 2.173 122.399 120.200 0.043 0.000 1.963 323 E HA 0.123 4.473 4.350 -0.000 0.000 0.274 323 E C 0.659 177.252 176.600 -0.012 0.000 1.061 323 E CA -0.326 56.091 56.400 0.028 0.000 0.847 323 E CB 0.281 30.007 29.700 0.043 0.000 1.083 323 E HN 0.439 nan 8.360 nan 0.000 0.402 324 R N 0.817 121.313 120.500 -0.007 0.000 2.458 324 R HA 0.311 4.651 4.340 -0.000 0.000 0.303 324 R C -0.167 176.160 176.300 0.045 0.000 1.013 324 R CA -0.194 55.902 56.100 -0.008 0.000 1.026 324 R CB 0.479 30.791 30.300 0.020 0.000 0.948 324 R HN 0.147 nan 8.270 nan 0.000 0.417 325 V N 4.743 124.687 119.914 0.050 0.000 3.130 325 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 325 V C -1.803 174.432 176.094 0.235 0.000 1.158 325 V CA -0.876 61.502 62.300 0.131 0.000 1.029 325 V CB 2.175 34.073 31.823 0.124 0.000 1.057 325 V HN 0.787 nan 8.190 nan 0.000 0.436 326 F N 4.857 124.844 119.950 0.061 0.000 3.397 326 F HA 0.486 5.013 4.527 -0.000 0.000 0.406 326 F C -0.573 175.268 175.800 0.068 0.000 1.166 326 F CA -0.407 57.631 58.000 0.064 0.000 1.322 326 F CB 0.568 39.692 39.000 0.207 0.000 2.322 326 F HN 0.661 nan 8.300 nan 0.000 0.709 327 E N 1.304 121.395 120.200 -0.181 0.000 2.370 327 E HA 0.547 4.896 4.350 -0.000 0.000 0.259 327 E C -1.416 175.047 176.600 -0.229 0.000 0.947 327 E CA -1.172 55.072 56.400 -0.260 0.000 0.809 327 E CB 2.573 32.216 29.700 -0.095 0.000 1.300 327 E HN 0.430 nan 8.360 nan 0.000 0.419 328 E N 0.936 121.030 120.200 -0.178 0.000 2.255 328 E HA 0.293 4.643 4.350 -0.000 0.000 0.256 328 E C -1.890 174.670 176.600 -0.067 0.000 0.887 328 E CA -0.749 55.581 56.400 -0.118 0.000 0.782 328 E CB 2.119 31.741 29.700 -0.130 0.000 1.214 328 E HN 0.341 nan 8.360 nan 0.000 0.417 329 V N 5.511 125.401 119.914 -0.040 0.000 2.311 329 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 329 V C -0.686 175.396 176.094 -0.020 0.000 1.022 329 V CA -0.123 62.162 62.300 -0.025 0.000 0.830 329 V CB 0.876 32.691 31.823 -0.014 0.000 1.012 329 V HN 0.911 nan 8.190 nan 0.000 0.452 330 D N 4.605 124.992 120.400 -0.022 0.000 2.800 330 D HA -0.171 4.469 4.640 -0.000 0.000 0.232 330 D C 0.391 176.679 176.300 -0.019 0.000 1.137 330 D CA 1.184 55.173 54.000 -0.019 0.000 0.718 330 D CB -0.952 39.838 40.800 -0.015 0.000 1.084 330 D HN 0.986 nan 8.370 nan 0.000 0.432 331 D N -2.267 118.118 120.400 -0.024 0.000 3.068 331 D HA -0.178 4.462 4.640 -0.000 0.000 0.218 331 D C -0.171 176.116 176.300 -0.022 0.000 1.145 331 D CA 0.928 54.914 54.000 -0.023 0.000 0.896 331 D CB -1.066 39.723 40.800 -0.019 0.000 1.105 331 D HN 0.295 nan 8.370 nan 0.000 0.423 332 V N 1.525 121.427 119.914 -0.019 0.000 2.384 332 V HA 0.307 4.426 4.120 -0.000 0.000 0.287 332 V C 0.587 176.669 176.094 -0.019 0.000 1.020 332 V CA -0.842 61.452 62.300 -0.010 0.000 0.850 332 V CB 2.423 34.252 31.823 0.010 0.000 0.987 332 V HN 0.059 nan 8.190 nan 0.000 0.436 333 L N 6.255 127.463 121.223 -0.025 0.000 2.295 333 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 333 L C -0.285 176.594 176.870 0.016 0.000 1.079 333 L CA 0.306 55.138 54.840 -0.014 0.000 0.830 333 L CB 1.353 43.411 42.059 -0.000 0.000 1.200 333 L HN 0.475 nan 8.230 nan 0.000 0.438 334 V N 7.271 127.206 119.914 0.036 0.000 2.364 334 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 334 V C 0.378 176.551 176.094 0.132 0.000 1.036 334 V CA -0.401 61.962 62.300 0.105 0.000 0.880 334 V CB 1.589 33.481 31.823 0.116 0.000 0.991 334 V HN 0.497 nan 8.190 nan 0.000 0.460 335 I N 4.808 125.436 120.570 0.096 0.000 2.466 335 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 335 I C -0.439 175.552 176.117 -0.210 0.000 1.026 335 I CA -0.455 60.810 61.300 -0.059 0.000 1.078 335 I CB 2.102 39.932 38.000 -0.283 0.000 1.249 335 I HN 0.492 nan 8.210 nan 0.000 0.429 336 N N 8.294 126.819 118.700 -0.292 0.000 2.491 336 N HA 0.351 5.090 4.740 -0.000 0.000 0.274 336 N C -2.126 173.243 175.510 -0.236 0.000 1.023 336 N CA -2.080 50.662 53.050 -0.513 0.000 0.902 336 N CB 2.624 40.695 38.487 -0.693 0.000 1.267 336 N HN 0.255 nan 8.380 nan 0.000 0.503 337 P HA 0.082 nan 4.420 nan 0.000 0.230 337 P C 0.606 177.872 177.300 -0.057 0.000 1.158 337 P CA 0.806 63.876 63.100 -0.051 0.000 0.769 337 P CB 0.178 31.845 31.700 -0.055 0.000 0.807 338 G N 1.271 109.997 108.800 -0.123 0.000 2.728 338 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.294 338 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.294 338 G C -0.930 173.899 174.900 -0.118 0.000 1.342 338 G CA -0.430 44.616 45.100 -0.089 0.000 0.866 338 G HN 0.465 nan 8.290 nan 0.000 0.534 339 E N -0.971 119.192 120.200 -0.063 0.000 2.200 339 E HA 0.496 4.846 4.350 -0.000 0.000 0.283 339 E C 1.209 177.770 176.600 -0.065 0.000 1.015 339 E CA -0.336 56.033 56.400 -0.052 0.000 0.819 339 E CB 1.525 31.325 29.700 0.167 0.000 1.081 339 E HN 0.867 nan 8.360 nan 0.000 0.397 340 C N 3.214 122.450 119.300 -0.108 0.000 2.450 340 C HA -0.119 4.341 4.460 -0.000 0.000 0.279 340 C C 2.511 177.378 174.990 -0.205 0.000 1.335 340 C CA 0.813 59.743 59.018 -0.147 0.000 1.749 340 C CB -1.266 26.388 27.740 -0.143 0.000 1.963 340 C HN 0.997 nan 8.230 nan 0.000 0.501 341 C N 0.037 119.253 119.300 -0.140 0.000 2.450 341 C HA 0.350 4.810 4.460 -0.000 0.000 0.279 341 C C 2.379 177.168 174.990 -0.335 0.000 1.335 341 C CA 0.724 59.559 59.018 -0.304 0.000 1.749 341 C CB -1.776 25.826 27.740 -0.230 0.000 1.963 341 C HN 1.038 nan 8.230 nan 0.000 0.501 342 G N -0.521 108.212 108.800 -0.112 0.000 2.175 342 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.265 342 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.265 342 G C 0.362 175.296 174.900 0.055 0.000 0.979 342 G CA 0.810 45.891 45.100 -0.032 0.000 0.663 342 G HN 0.545 nan 8.290 nan 0.000 0.533 343 Y N 0.081 120.448 120.300 0.113 0.000 2.114 343 Y HA -0.036 4.514 4.550 -0.000 0.000 0.282 343 Y C 2.847 178.729 175.900 -0.029 0.000 1.165 343 Y CA 1.857 59.984 58.100 0.045 0.000 1.148 343 Y CB -0.479 37.990 38.460 0.016 0.000 0.972 343 Y HN 0.395 nan 8.280 nan 0.000 0.504 344 L N -0.758 120.521 121.223 0.094 0.000 2.592 344 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 344 L C 1.502 178.366 176.870 -0.009 0.000 1.127 344 L CA 1.234 56.047 54.840 -0.045 0.000 0.884 344 L CB -0.393 41.500 42.059 -0.276 0.000 1.065 344 L HN 0.324 nan 8.230 nan 0.000 0.457 345 T N -6.168 108.407 114.554 0.036 0.000 3.009 345 T HA 0.242 4.592 4.350 -0.000 0.000 0.267 345 T C 1.381 176.099 174.700 0.030 0.000 0.942 345 T CA 0.545 62.662 62.100 0.028 0.000 0.883 345 T CB 0.993 69.881 68.868 0.035 0.000 1.192 345 T HN 0.235 nan 8.240 nan 0.000 0.524 346 G N 1.920 110.746 108.800 0.044 0.000 2.162 346 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 346 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 346 G C 0.017 174.926 174.900 0.014 0.000 0.976 346 G CA 0.336 45.458 45.100 0.037 0.000 0.655 346 G HN 0.698 nan 8.290 nan 0.000 0.533 347 I N 2.303 122.877 120.570 0.007 0.000 2.495 347 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 347 I C -2.248 173.849 176.117 -0.033 0.000 1.045 347 I CA -2.204 59.088 61.300 -0.014 0.000 1.135 347 I CB 2.159 40.154 38.000 -0.007 0.000 1.241 347 I HN -0.111 nan 8.210 nan 0.000 0.469 348 P HA 0.193 nan 4.420 nan 0.000 0.276 348 P C -0.499 176.738 177.300 -0.104 0.000 1.243 348 P CA 0.154 63.189 63.100 -0.108 0.000 0.768 348 P CB 1.195 32.788 31.700 -0.178 0.000 0.856 349 T N 1.463 115.959 114.554 -0.097 0.000 2.883 349 T HA 0.806 5.156 4.350 -0.000 0.000 0.301 349 T C 0.095 174.741 174.700 -0.090 0.000 1.158 349 T CA -0.772 61.273 62.100 -0.092 0.000 1.007 349 T CB 1.407 70.240 68.868 -0.059 0.000 1.186 349 T HN 0.468 nan 8.240 nan 0.000 0.499 350 I N -2.097 118.423 120.570 -0.082 0.000 3.466 350 I HA 1.003 5.173 4.170 -0.000 0.000 0.311 350 I C -0.336 175.808 176.117 0.045 0.000 1.155 350 I CA -1.564 59.725 61.300 -0.018 0.000 0.959 350 I CB 1.770 39.703 38.000 -0.112 0.000 1.332 350 I HN 1.054 nan 8.210 nan 0.000 0.483 351 G N 1.047 109.971 108.800 0.206 0.000 2.704 351 G HA2 0.707 4.666 3.960 -0.000 0.000 0.293 351 G HA3 0.707 4.666 3.960 -0.000 0.000 0.293 351 G C -1.764 173.330 174.900 0.325 0.000 1.421 351 G CA -0.670 44.560 45.100 0.217 0.000 0.870 351 G HN 0.600 nan 8.290 nan 0.000 0.492 352 I N 1.013 121.673 120.570 0.150 0.000 2.478 352 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 352 I C -1.042 175.189 176.117 0.190 0.000 1.042 352 I CA -0.741 60.659 61.300 0.167 0.000 1.067 352 I CB 2.028 40.098 38.000 0.116 0.000 1.233 352 I HN 0.324 nan 8.210 nan 0.000 0.431 353 L N 5.806 127.156 121.223 0.212 0.000 2.322 353 L HA 0.451 4.791 4.340 -0.000 0.000 0.279 353 L C -0.453 176.497 176.870 0.133 0.000 1.036 353 L CA 0.156 55.124 54.840 0.214 0.000 0.807 353 L CB 1.431 43.607 42.059 0.194 0.000 1.226 353 L HN 0.458 nan 8.230 nan 0.000 0.433 354 D N 1.412 121.890 120.400 0.130 0.000 2.499 354 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 354 D C 1.172 177.540 176.300 0.113 0.000 1.124 354 D CA 0.358 54.417 54.000 0.099 0.000 0.938 354 D CB 0.734 41.583 40.800 0.082 0.000 1.014 354 D HN 0.745 nan 8.370 nan 0.000 0.517 355 T N 0.157 114.785 114.554 0.124 0.000 2.869 355 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 355 T C 1.283 176.046 174.700 0.105 0.000 1.082 355 T CA 1.148 63.337 62.100 0.148 0.000 1.123 355 T CB -0.072 68.891 68.868 0.159 0.000 0.856 355 T HN 0.280 nan 8.240 nan 0.000 0.499 356 E N 2.277 122.525 120.200 0.081 0.000 1.997 356 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 356 E C 2.045 178.682 176.600 0.061 0.000 0.990 356 E CA 1.070 57.508 56.400 0.062 0.000 0.845 356 E CB -0.140 29.590 29.700 0.050 0.000 0.795 356 E HN 0.557 nan 8.360 nan 0.000 0.479 357 K N 0.743 121.179 120.400 0.061 0.000 2.458 357 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 357 K C -0.274 176.371 176.600 0.075 0.000 1.024 357 K CA 0.030 56.353 56.287 0.059 0.000 1.108 357 K CB 0.242 32.774 32.500 0.053 0.000 0.846 357 K HN 0.014 nan 8.250 nan 0.000 0.518 358 K N 1.184 121.638 120.400 0.090 0.000 3.117 358 K HA -0.160 4.160 4.320 -0.000 0.000 0.269 358 K C -1.251 175.443 176.600 0.158 0.000 1.098 358 K CA 0.814 57.169 56.287 0.113 0.000 0.785 358 K CB -1.440 31.113 32.500 0.088 0.000 1.242 358 K HN 0.371 nan 8.250 nan 0.000 0.491 359 E N 0.457 120.745 120.200 0.147 0.000 2.133 359 E HA 0.312 4.662 4.350 -0.000 0.000 0.274 359 E C -0.870 175.824 176.600 0.156 0.000 0.930 359 E CA -0.697 55.802 56.400 0.164 0.000 0.770 359 E CB 0.910 30.671 29.700 0.102 0.000 1.104 359 E HN 0.202 nan 8.360 nan 0.000 0.403 360 Y N 3.413 123.695 120.300 -0.031 0.000 2.377 360 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 360 Y C -0.868 174.801 175.900 -0.385 0.000 1.011 360 Y CA -1.059 56.864 58.100 -0.294 0.000 1.093 360 Y CB 0.948 39.012 38.460 -0.660 0.000 1.201 360 Y HN 0.467 nan 8.280 nan 0.000 0.455 361 R N 3.996 123.934 120.500 -0.937 0.000 2.564 361 R HA 0.486 4.826 4.340 -0.000 0.000 0.284 361 R C -1.189 174.573 176.300 -0.897 0.000 1.031 361 R CA -0.957 54.682 56.100 -0.768 0.000 0.904 361 R CB 2.045 32.146 30.300 -0.332 0.000 1.199 361 R HN 0.613 nan 8.270 nan 0.000 0.443 362 E N 2.278 122.049 120.200 -0.715 0.000 2.369 362 E HA 0.342 4.692 4.350 -0.000 0.000 0.255 362 E C -0.305 176.140 176.600 -0.259 0.000 1.172 362 E CA -0.393 55.739 56.400 -0.447 0.000 0.932 362 E CB 1.027 30.571 29.700 -0.260 0.000 1.040 362 E HN 0.412 nan 8.360 nan 0.000 0.454 363 I N 1.551 122.013 120.570 -0.180 0.000 2.563 363 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 363 I C -0.907 175.133 176.117 -0.128 0.000 1.123 363 I CA -0.736 60.476 61.300 -0.145 0.000 1.059 363 I CB 1.759 39.669 38.000 -0.151 0.000 1.229 363 I HN 0.180 nan 8.210 nan 0.000 0.442 364 V N 6.002 125.851 119.914 -0.107 0.000 2.649 364 V HA 0.286 4.406 4.120 -0.000 0.000 0.292 364 V C 0.616 176.646 176.094 -0.107 0.000 1.055 364 V CA -0.474 61.769 62.300 -0.095 0.000 1.023 364 V CB 1.345 33.125 31.823 -0.071 0.000 0.992 364 V HN 0.412 nan 8.190 nan 0.000 0.480 365 L N 0.000 121.152 121.223 -0.118 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 365 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 365 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502