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_D 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 0.020 0.000 1.302 202 K N 2.134 122.542 120.400 0.013 0.000 2.130 202 K HA 0.704 5.022 4.320 -0.003 0.000 0.268 202 K C -0.363 176.224 176.600 -0.020 0.000 0.983 202 K CA -0.755 55.543 56.287 0.018 0.000 0.893 202 K CB 1.706 34.224 32.500 0.030 0.000 1.066 202 K HN 0.432 nan 8.250 nan 0.000 0.450 203 I N -1.459 119.092 120.570 -0.031 0.000 2.562 203 I HA 0.542 4.710 4.170 -0.003 0.000 0.301 203 I C -0.058 175.960 176.117 -0.165 0.000 1.003 203 I CA -1.147 60.081 61.300 -0.120 0.000 1.127 203 I CB 1.914 39.828 38.000 -0.143 0.000 1.304 203 I HN 0.723 nan 8.210 nan 0.000 0.446 204 G N 5.525 114.074 108.800 -0.418 0.000 2.348 204 G HA2 0.680 4.638 3.960 -0.003 0.000 0.312 204 G HA3 0.680 4.638 3.960 -0.003 0.000 0.312 204 G C -0.713 173.887 174.900 -0.501 0.000 1.126 204 G CA -0.699 43.962 45.100 -0.731 0.000 0.865 204 G HN 0.623 nan 8.290 nan 0.000 0.474 205 I N 2.096 122.608 120.570 -0.097 0.000 2.474 205 I HA 0.572 4.740 4.170 -0.003 0.000 0.294 205 I C 0.268 176.464 176.117 0.132 0.000 1.005 205 I CA -0.693 60.600 61.300 -0.012 0.000 1.113 205 I CB 2.081 40.083 38.000 0.003 0.000 1.289 205 I HN 0.579 nan 8.210 nan 0.000 0.436 206 M N 3.391 122.981 119.600 -0.017 0.000 2.755 206 M HA 0.833 5.311 4.480 -0.003 0.000 0.273 206 M C -1.087 174.975 176.300 -0.397 0.000 1.278 206 M CA -0.567 54.671 55.300 -0.104 0.000 0.819 206 M CB 2.564 35.185 32.600 0.035 0.000 1.694 206 M HN 0.499 nan 8.290 nan 0.000 0.460 207 S N -0.677 114.703 115.700 -0.533 0.000 2.622 207 S HA 0.304 4.772 4.470 -0.003 0.000 0.275 207 S C -2.003 172.314 174.600 -0.471 0.000 1.112 207 S CA -0.369 57.465 58.200 -0.610 0.000 0.837 207 S CB 1.185 64.174 63.200 -0.352 0.000 1.082 207 S HN 1.010 nan 8.310 nan 0.000 0.456 208 D N 2.009 122.172 120.400 -0.396 0.000 3.091 208 D HA -0.128 4.510 4.640 -0.003 0.000 0.215 208 D C 1.074 177.246 176.300 -0.212 0.000 1.214 208 D CA 1.426 55.222 54.000 -0.341 0.000 0.870 208 D CB -1.310 39.340 40.800 -0.250 0.000 0.874 208 D HN 0.769 nan 8.370 nan 0.000 0.393 209 T N -3.188 111.232 114.554 -0.224 0.000 3.044 209 T HA -0.116 4.233 4.350 -0.003 0.000 0.255 209 T C 0.885 175.670 174.700 0.142 0.000 1.073 209 T CA 0.211 62.307 62.100 -0.006 0.000 1.125 209 T CB 0.014 68.951 68.868 0.116 0.000 0.908 209 T HN 0.568 nan 8.240 nan 0.000 0.480 210 H N 2.840 122.020 119.070 0.183 0.000 2.527 210 H HA -0.141 4.413 4.556 -0.003 0.000 0.321 210 H C -0.029 175.472 175.328 0.289 0.000 1.092 210 H CA 0.876 57.075 56.048 0.252 0.000 1.118 210 H CB -2.046 27.941 29.762 0.374 0.000 1.536 210 H HN 0.505 nan 8.280 nan 0.000 0.407 211 D N -2.052 118.504 120.400 0.260 0.000 3.006 211 D HA -0.253 4.385 4.640 -0.003 0.000 0.208 211 D C 0.469 176.988 176.300 0.365 0.000 1.116 211 D CA 1.636 55.810 54.000 0.289 0.000 0.998 211 D CB -1.778 39.225 40.800 0.339 0.000 1.124 211 D HN 0.859 nan 8.370 nan 0.000 0.413 212 H N 0.933 120.129 119.070 0.211 0.000 3.629 212 H HA 0.157 4.711 4.556 -0.003 0.000 0.245 212 H C 1.929 177.306 175.328 0.082 0.000 1.599 212 H CA -0.369 55.750 56.048 0.117 0.000 1.557 212 H CB -0.405 29.315 29.762 -0.071 0.000 1.823 212 H HN 0.148 nan 8.280 nan 0.000 0.614 213 L N 4.563 125.963 121.223 0.295 0.000 2.021 213 L HA -0.213 4.125 4.340 -0.003 0.000 0.215 213 L C -0.544 176.418 176.870 0.154 0.000 1.074 213 L CA 1.283 56.241 54.840 0.197 0.000 0.760 213 L CB -1.437 40.714 42.059 0.154 0.000 0.889 213 L HN 0.565 nan 8.230 nan 0.000 0.433 214 P HA -0.155 nan 4.420 nan 0.000 0.212 214 P C 1.025 178.328 177.300 0.006 0.000 1.178 214 P CA 1.504 64.686 63.100 0.136 0.000 0.915 214 P CB -0.075 31.762 31.700 0.228 0.000 0.788 215 N N -0.993 117.624 118.700 -0.140 0.000 2.289 215 N HA -0.105 4.634 4.740 -0.003 0.000 0.184 215 N C 1.689 177.094 175.510 -0.175 0.000 1.016 215 N CA 0.899 53.760 53.050 -0.314 0.000 0.872 215 N CB -0.862 37.198 38.487 -0.711 0.000 0.973 215 N HN 0.192 nan 8.380 nan 0.000 0.433 216 I N 0.584 121.103 120.570 -0.084 0.000 2.202 216 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 216 I C 2.079 178.140 176.117 -0.093 0.000 1.091 216 I CA 1.028 62.290 61.300 -0.063 0.000 1.368 216 I CB -0.067 37.900 38.000 -0.055 0.000 1.058 216 I HN 0.095 nan 8.210 nan 0.000 0.410 217 R N 0.833 121.287 120.500 -0.077 0.000 2.075 217 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 217 R C 2.294 178.549 176.300 -0.074 0.000 1.126 217 R CA 1.137 57.196 56.100 -0.069 0.000 0.963 217 R CB -0.320 29.956 30.300 -0.040 0.000 0.858 217 R HN 0.285 nan 8.270 nan 0.000 0.435 218 K N 0.664 121.009 120.400 -0.091 0.000 2.044 218 K HA -0.167 4.152 4.320 -0.003 0.000 0.210 218 K C 2.269 178.771 176.600 -0.165 0.000 1.049 218 K CA 1.672 57.890 56.287 -0.114 0.000 0.927 218 K CB -0.278 32.143 32.500 -0.131 0.000 0.713 218 K HN 0.189 nan 8.250 nan 0.000 0.443 219 A N 1.535 124.232 122.820 -0.205 0.000 1.877 219 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 219 A C 2.137 179.536 177.584 -0.308 0.000 1.186 219 A CA 1.352 53.175 52.037 -0.355 0.000 0.620 219 A CB -0.639 18.185 19.000 -0.293 0.000 0.822 219 A HN 0.202 nan 8.150 nan 0.000 0.443 220 I N -0.332 120.200 120.570 -0.063 0.000 2.163 220 I HA -0.309 3.859 4.170 -0.003 0.000 0.243 220 I C 2.562 178.714 176.117 0.057 0.000 1.085 220 I CA 1.783 63.139 61.300 0.093 0.000 1.347 220 I CB -0.627 37.418 38.000 0.074 0.000 1.044 220 I HN 0.470 nan 8.210 nan 0.000 0.408 221 E N 1.077 121.267 120.200 -0.016 0.000 2.023 221 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 221 E C 2.308 178.900 176.600 -0.013 0.000 1.003 221 E CA 1.625 58.019 56.400 -0.010 0.000 0.809 221 E CB -0.245 29.434 29.700 -0.035 0.000 0.755 221 E HN 0.475 nan 8.360 nan 0.000 0.449 222 I N 0.596 121.107 120.570 -0.097 0.000 2.185 222 I HA -0.291 3.878 4.170 -0.003 0.000 0.246 222 I C 2.125 178.252 176.117 0.016 0.000 1.088 222 I CA 1.154 62.386 61.300 -0.113 0.000 1.347 222 I CB -0.313 37.524 38.000 -0.272 0.000 1.041 222 I HN 0.058 nan 8.210 nan 0.000 0.415 223 F N 0.959 120.917 119.950 0.012 0.000 2.604 223 F HA -0.098 4.428 4.527 -0.003 0.000 0.298 223 F C 2.139 177.951 175.800 0.020 0.000 1.131 223 F CA 0.761 58.773 58.000 0.020 0.000 1.457 223 F CB -0.875 38.150 39.000 0.041 0.000 1.095 223 F HN 0.184 nan 8.300 nan 0.000 0.574 224 N N -0.232 118.582 118.700 0.189 0.000 2.428 224 N HA -0.064 4.675 4.740 -0.003 0.000 0.181 224 N C 0.908 176.464 175.510 0.076 0.000 1.028 224 N CA 0.753 53.871 53.050 0.114 0.000 0.877 224 N CB -0.409 38.130 38.487 0.087 0.000 1.064 224 N HN 0.058 nan 8.380 nan 0.000 0.434 225 D N 1.464 121.899 120.400 0.058 0.000 2.368 225 D HA 0.021 4.659 4.640 -0.003 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 -0.030 40.779 40.800 0.014 0.000 0.896 225 D HN 0.373 nan 8.370 nan 0.000 0.525 226 E N -0.574 119.665 120.200 0.064 0.000 2.366 226 E HA 0.087 4.435 4.350 -0.003 0.000 0.278 226 E C 0.577 177.214 176.600 0.062 0.000 0.923 226 E CA -0.705 55.732 56.400 0.062 0.000 0.761 226 E CB 1.732 31.482 29.700 0.084 0.000 1.231 226 E HN -0.229 nan 8.360 nan 0.000 0.443 227 N N 0.877 119.601 118.700 0.041 0.000 2.048 227 N HA -0.204 4.534 4.740 -0.003 0.000 0.197 227 N C 0.341 175.864 175.510 0.023 0.000 1.048 227 N CA 2.210 55.277 53.050 0.027 0.000 0.887 227 N CB -0.209 38.289 38.487 0.019 0.000 1.081 227 N HN 0.375 nan 8.380 nan 0.000 0.512 228 V N 1.692 121.611 119.914 0.008 0.000 5.384 228 V HA -0.233 3.886 4.120 -0.003 0.000 0.326 228 V C 1.450 177.511 176.094 -0.055 0.000 0.689 228 V CA 1.289 63.563 62.300 -0.043 0.000 1.241 228 V CB -1.458 30.336 31.823 -0.048 0.000 1.471 228 V HN 0.630 nan 8.190 nan 0.000 0.451 229 E N 2.432 122.597 120.200 -0.058 0.000 2.051 229 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 229 E C 0.978 177.529 176.600 -0.082 0.000 0.991 229 E CA 1.369 57.736 56.400 -0.055 0.000 0.799 229 E CB 0.014 29.685 29.700 -0.049 0.000 0.748 229 E HN 1.019 nan 8.360 nan 0.000 0.449 230 T N -1.768 112.709 114.554 -0.128 0.000 2.865 230 T HA 0.586 4.934 4.350 -0.003 0.000 0.294 230 T C -0.924 173.628 174.700 -0.246 0.000 1.119 230 T CA -1.013 60.992 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 1.827 121.588 119.914 -0.256 0.000 2.638 231 V HA 0.524 4.643 4.120 -0.003 0.000 0.306 231 V C -0.462 175.482 176.094 -0.251 0.000 1.052 231 V CA -0.906 61.184 62.300 -0.351 0.000 0.885 231 V CB 1.663 33.267 31.823 -0.365 0.000 0.999 231 V HN 0.874 nan 8.190 nan 0.000 0.424 232 I N 4.594 125.019 120.570 -0.241 0.000 2.359 232 I HA 0.457 4.625 4.170 -0.003 0.000 0.294 232 I C -0.542 175.507 176.117 -0.114 0.000 0.987 232 I CA -0.449 60.750 61.300 -0.169 0.000 1.225 232 I CB 1.153 39.056 38.000 -0.161 0.000 1.366 232 I HN 0.625 nan 8.210 nan 0.000 0.466 233 H N 6.410 125.345 119.070 -0.226 0.000 2.970 233 H HA 0.269 4.823 4.556 -0.003 0.000 0.315 233 H C -0.110 175.035 175.328 -0.305 0.000 0.992 233 H CA -0.867 55.011 56.048 -0.283 0.000 1.363 233 H CB 1.690 31.215 29.762 -0.394 0.000 1.532 233 H HN 0.865 nan 8.280 nan 0.000 0.514 234 C N 2.235 121.456 119.300 -0.132 0.000 2.926 234 C HA 0.512 4.970 4.460 -0.003 0.000 0.272 234 C C 1.628 176.618 174.990 -0.000 0.000 1.249 234 C CA 0.082 59.058 59.018 -0.070 0.000 1.691 234 C CB -0.641 27.049 27.740 -0.083 0.000 1.983 234 C HN 0.664 nan 8.230 nan 0.000 0.615 235 G N 0.633 109.378 108.800 -0.092 0.000 2.630 235 G HA2 0.419 4.378 3.960 -0.003 0.000 0.223 235 G HA3 0.419 4.378 3.960 -0.003 0.000 0.223 235 G C -1.061 173.645 174.900 -0.324 0.000 1.434 235 G CA -0.260 44.797 45.100 -0.071 0.000 1.057 235 G HN 0.374 nan 8.290 nan 0.000 0.570 236 D N 0.537 120.716 120.400 -0.368 0.000 2.347 236 D HA 0.243 4.882 4.640 -0.003 0.000 0.235 236 D C 0.443 176.593 176.300 -0.251 0.000 1.149 236 D CA -0.174 53.637 54.000 -0.316 0.000 0.850 236 D CB 1.410 42.025 40.800 -0.308 0.000 1.061 236 D HN 0.125 nan 8.370 nan 0.000 0.487 237 F N 1.301 121.184 119.950 -0.112 0.000 2.163 237 F HA -0.128 4.397 4.527 -0.003 0.000 0.297 237 F C 2.268 177.990 175.800 -0.131 0.000 1.094 237 F CA 0.070 58.027 58.000 -0.073 0.000 1.290 237 F CB -0.413 38.492 39.000 -0.158 0.000 1.017 237 F HN 0.263 nan 8.300 nan 0.000 0.483 238 V N -1.908 118.101 119.914 0.159 0.000 0.560 238 V HA -0.328 3.791 4.120 -0.003 0.000 0.092 238 V C 0.544 176.580 176.094 -0.096 0.000 2.006 238 V CA 1.319 63.632 62.300 0.022 0.000 3.471 238 V CB -1.509 30.337 31.823 0.039 0.000 0.763 238 V HN 0.301 nan 8.190 nan 0.000 0.793 239 S N 0.285 115.834 115.700 -0.252 0.000 2.578 239 S HA 0.595 5.063 4.470 -0.003 0.000 0.283 239 S C 0.605 174.857 174.600 -0.580 0.000 1.195 239 S CA -0.041 57.874 58.200 -0.476 0.000 1.050 239 S CB 1.823 64.526 63.200 -0.828 0.000 1.012 239 S HN 0.458 nan 8.310 nan 0.000 0.511 240 L N 1.564 122.493 121.223 -0.489 0.000 2.013 240 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 240 L C 2.191 178.892 176.870 -0.282 0.000 1.073 240 L CA 1.725 56.238 54.840 -0.545 0.000 0.753 240 L CB -0.501 41.101 42.059 -0.762 0.000 0.890 240 L HN 0.888 nan 8.230 nan 0.000 0.432 241 F N -1.873 118.085 119.950 0.012 0.000 2.346 241 F HA -0.129 4.396 4.527 -0.002 0.000 0.301 241 F C 1.944 177.821 175.800 0.128 0.000 1.070 241 F CA 0.675 58.762 58.000 0.146 0.000 1.407 241 F CB -1.666 37.400 39.000 0.110 0.000 1.072 241 F HN -0.204 nan 8.300 nan 0.000 0.543 242 V N 1.196 121.008 119.914 -0.170 0.000 2.427 242 V HA -0.251 3.867 4.120 -0.003 0.000 0.248 242 V C 2.641 178.814 176.094 0.132 0.000 1.051 242 V CA 1.208 63.511 62.300 0.005 0.000 1.048 242 V CB -0.590 31.225 31.823 -0.014 0.000 0.666 242 V HN 0.353 nan 8.190 nan 0.000 0.456 243 I N 0.004 120.675 120.570 0.167 0.000 2.264 243 I HA -0.164 4.004 4.170 -0.003 0.000 0.248 243 I C 2.331 178.633 176.117 0.308 0.000 1.111 243 I CA 1.428 62.912 61.300 0.306 0.000 1.382 243 I CB -1.180 36.960 38.000 0.233 0.000 1.060 243 I HN 0.317 nan 8.210 nan 0.000 0.418 244 K N 0.854 121.424 120.400 0.283 0.000 2.442 244 K HA -0.124 4.195 4.320 -0.003 0.000 0.198 244 K C 1.765 178.422 176.600 0.095 0.000 1.044 244 K CA 0.628 57.025 56.287 0.184 0.000 0.948 244 K CB -0.127 32.483 32.500 0.182 0.000 0.762 244 K HN 0.415 nan 8.250 nan 0.000 0.472 245 E N -0.296 119.916 120.200 0.020 0.000 2.158 245 E HA -0.032 4.317 4.350 -0.003 0.000 0.191 245 E C 1.692 178.190 176.600 -0.170 0.000 0.982 245 E CA 0.583 56.907 56.400 -0.128 0.000 0.823 245 E CB -0.136 29.394 29.700 -0.283 0.000 0.766 245 E HN 0.250 nan 8.360 nan 0.000 0.468 246 F N 1.943 121.958 119.950 0.107 0.000 2.502 246 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 246 F C 1.564 177.404 175.800 0.068 0.000 1.111 246 F CA 0.631 58.688 58.000 0.095 0.000 1.445 246 F CB -0.272 38.786 39.000 0.097 0.000 1.081 246 F HN 0.027 nan 8.300 nan 0.000 0.558 247 E N 0.113 120.425 120.200 0.187 0.000 2.773 247 E HA -0.033 4.316 4.350 -0.003 0.000 0.302 247 E C 0.300 176.950 176.600 0.083 0.000 1.574 247 E CA 0.159 56.629 56.400 0.116 0.000 1.775 247 E CB -0.726 29.017 29.700 0.071 0.000 1.413 247 E HN 0.243 nan 8.360 nan 0.000 0.471 248 N N 0.953 119.716 118.700 0.104 0.000 1.975 248 N HA 0.036 4.774 4.740 -0.003 0.000 0.220 248 N C -1.429 174.140 175.510 0.099 0.000 1.413 248 N CA -0.179 52.915 53.050 0.073 0.000 0.722 248 N CB 0.667 39.178 38.487 0.041 0.000 1.151 248 N HN 0.365 nan 8.380 nan 0.000 0.557 249 L N 1.558 122.871 121.223 0.149 0.000 2.313 249 L HA 0.556 4.895 4.340 -0.003 0.000 0.283 249 L C 1.006 177.947 176.870 0.118 0.000 1.013 249 L CA -0.222 54.723 54.840 0.175 0.000 0.816 249 L CB 1.132 43.368 42.059 0.296 0.000 1.236 249 L HN -0.115 nan 8.230 nan 0.000 0.419 250 N N 3.133 121.890 118.700 0.094 0.000 2.028 250 N HA -0.065 4.673 4.740 -0.003 0.000 0.194 250 N C 0.620 176.153 175.510 0.039 0.000 1.050 250 N CA 1.339 54.424 53.050 0.059 0.000 0.848 250 N CB -0.578 37.939 38.487 0.050 0.000 1.038 250 N HN 0.784 nan 8.380 nan 0.000 0.423 251 A N 2.076 124.914 122.820 0.029 0.000 2.475 251 A HA 0.087 4.405 4.320 -0.003 0.000 0.239 251 A C 0.767 178.338 177.584 -0.022 0.000 1.087 251 A CA -0.218 51.809 52.037 -0.016 0.000 0.779 251 A CB -0.090 18.872 19.000 -0.063 0.000 1.036 251 A HN 0.544 nan 8.150 nan 0.000 0.506 252 N N -0.425 118.243 118.700 -0.053 0.000 2.447 252 N HA 0.530 5.269 4.740 -0.003 0.000 0.271 252 N C -0.864 174.586 175.510 -0.099 0.000 1.226 252 N CA -0.315 52.699 53.050 -0.060 0.000 0.980 252 N CB 0.963 39.414 38.487 -0.059 0.000 1.206 252 N HN 0.510 nan 8.380 nan 0.000 0.558 253 I N -0.194 120.311 120.570 -0.109 0.000 2.569 253 I HA 0.338 4.507 4.170 -0.003 0.000 0.296 253 I C -0.889 175.143 176.117 -0.141 0.000 1.028 253 I CA -1.008 60.203 61.300 -0.149 0.000 1.082 253 I CB 1.693 39.575 38.000 -0.196 0.000 1.264 253 I HN 0.350 nan 8.210 nan 0.000 0.429 254 I N 5.355 125.834 120.570 -0.152 0.000 2.466 254 I HA 0.555 4.723 4.170 -0.003 0.000 0.279 254 I C 0.077 176.111 176.117 -0.138 0.000 1.033 254 I CA -0.092 61.121 61.300 -0.144 0.000 1.123 254 I CB 1.449 39.354 38.000 -0.158 0.000 1.237 254 I HN 0.561 nan 8.210 nan 0.000 0.460 255 A N 3.615 126.352 122.820 -0.138 0.000 2.350 255 A HA 0.978 5.296 4.320 -0.003 0.000 0.318 255 A C -0.261 177.208 177.584 -0.190 0.000 1.132 255 A CA -0.502 51.469 52.037 -0.110 0.000 0.811 255 A CB 1.313 20.328 19.000 0.025 0.000 1.313 255 A HN 0.462 nan 8.150 nan 0.000 0.454 256 T N 0.548 114.998 114.554 -0.175 0.000 2.876 256 T HA 0.525 4.873 4.350 -0.003 0.000 0.289 256 T C -1.288 173.290 174.700 -0.202 0.000 1.014 256 T CA -0.009 61.948 62.100 -0.239 0.000 0.986 256 T CB 0.539 69.302 68.868 -0.175 0.000 1.021 256 T HN 0.351 nan 8.240 nan 0.000 0.458 257 Y N 1.366 121.630 120.300 -0.060 0.000 2.511 257 Y HA 0.458 5.006 4.550 -0.003 0.000 0.332 257 Y C 1.230 176.990 175.900 -0.234 0.000 1.177 257 Y CA -0.007 58.049 58.100 -0.073 0.000 1.422 257 Y CB 0.298 38.734 38.460 -0.039 0.000 1.271 257 Y HN 0.768 nan 8.280 nan 0.000 0.550 258 G N 1.742 110.406 108.800 -0.227 0.000 2.511 258 G HA2 0.127 4.085 3.960 -0.003 0.000 0.316 258 G HA3 0.127 4.085 3.960 -0.003 0.000 0.316 258 G C 0.539 175.207 174.900 -0.386 0.000 1.210 258 G CA -0.881 43.669 45.100 -0.916 0.000 0.969 258 G HN 0.719 nan 8.290 nan 0.000 0.492 259 N N -0.238 118.238 118.700 -0.374 0.000 2.494 259 N HA -0.083 4.655 4.740 -0.003 0.000 0.182 259 N C 0.719 176.273 175.510 0.074 0.000 1.076 259 N CA 0.434 53.590 53.050 0.176 0.000 0.908 259 N CB 0.123 38.819 38.487 0.348 0.000 0.967 259 N HN 0.410 nan 8.380 nan 0.000 0.449 260 N N 0.702 119.408 118.700 0.009 0.000 2.254 260 N HA 0.001 4.740 4.740 -0.003 0.000 0.190 260 N C -0.733 174.787 175.510 0.018 0.000 1.107 260 N CA 0.021 53.103 53.050 0.053 0.000 0.869 260 N CB 0.348 38.914 38.487 0.132 0.000 0.983 260 N HN 0.182 nan 8.380 nan 0.000 0.487 261 D N 0.928 121.324 120.400 -0.007 0.000 2.357 261 D HA 0.056 4.695 4.640 -0.003 0.000 0.265 261 D C 1.388 177.660 176.300 -0.047 0.000 1.334 261 D CA 0.101 54.105 54.000 0.006 0.000 0.984 261 D CB 0.748 41.610 40.800 0.104 0.000 1.077 261 D HN 0.219 nan 8.370 nan 0.000 0.514 262 G N 2.379 111.145 108.800 -0.058 0.000 2.403 262 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.216 262 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.216 262 G C 0.706 175.533 174.900 -0.122 0.000 1.154 262 G CA 0.096 45.150 45.100 -0.077 0.000 0.784 262 G HN 0.363 nan 8.290 nan 0.000 0.538 263 E N 0.705 120.812 120.200 -0.154 0.000 2.282 263 E HA 0.211 4.559 4.350 -0.003 0.000 0.247 263 E C 0.966 177.441 176.600 -0.209 0.000 1.113 263 E CA -0.348 55.937 56.400 -0.191 0.000 1.095 263 E CB 0.628 30.181 29.700 -0.244 0.000 1.328 263 E HN 0.395 nan 8.360 nan 0.000 0.463 264 R N -0.072 120.272 120.500 -0.259 0.000 2.096 264 R HA -0.136 4.203 4.340 -0.003 0.000 0.235 264 R C 2.259 178.461 176.300 -0.163 0.000 1.127 264 R CA 1.055 56.925 56.100 -0.384 0.000 0.968 264 R CB -0.492 29.290 30.300 -0.863 0.000 0.861 264 R HN 0.354 nan 8.270 nan 0.000 0.440 265 C N 1.680 120.887 119.300 -0.154 0.000 2.504 265 C HA -0.127 4.331 4.460 -0.003 0.000 0.285 265 C C 2.211 177.163 174.990 -0.063 0.000 1.225 265 C CA 1.133 60.103 59.018 -0.080 0.000 1.755 265 C CB -0.548 27.147 27.740 -0.074 0.000 2.065 265 C HN 0.442 nan 8.230 nan 0.000 0.452 266 K N 0.066 120.388 120.400 -0.130 0.000 2.283 266 K HA -0.106 4.213 4.320 -0.003 0.000 0.202 266 K C 1.696 178.093 176.600 -0.339 0.000 1.048 266 K CA 0.757 56.928 56.287 -0.194 0.000 0.948 266 K CB -0.321 31.972 32.500 -0.345 0.000 0.742 266 K HN 0.361 nan 8.250 nan 0.000 0.458 267 L N 1.993 123.038 121.223 -0.297 0.000 2.017 267 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 267 L C 2.332 179.117 176.870 -0.142 0.000 1.073 267 L CA 1.768 56.426 54.840 -0.304 0.000 0.745 267 L CB -0.400 41.520 42.059 -0.232 0.000 0.894 267 L HN 0.056 nan 8.230 nan 0.000 0.432 268 K N -0.615 119.772 120.400 -0.020 0.000 2.097 268 K HA -0.162 4.157 4.320 -0.003 0.000 0.205 268 K C 1.840 178.469 176.600 0.049 0.000 1.050 268 K CA 1.295 57.587 56.287 0.009 0.000 0.938 268 K CB 0.063 32.608 32.500 0.076 0.000 0.718 268 K HN 0.444 nan 8.250 nan 0.000 0.442 269 E N -0.311 119.949 120.200 0.100 0.000 2.031 269 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 269 E C 1.849 178.599 176.600 0.251 0.000 0.994 269 E CA 1.455 57.959 56.400 0.174 0.000 0.800 269 E CB -0.262 29.583 29.700 0.242 0.000 0.752 269 E HN 0.397 nan 8.360 nan 0.000 0.447 270 W N 1.197 122.467 121.300 -0.051 0.000 2.350 270 W HA -0.082 4.577 4.660 -0.003 0.000 0.289 270 W C 2.117 178.602 176.519 -0.057 0.000 1.215 270 W CA 0.568 57.883 57.345 -0.048 0.000 1.236 270 W CB -0.791 28.635 29.460 -0.058 0.000 1.130 270 W HN 0.069 nan 8.180 nan 0.000 0.541 271 L N 0.030 121.336 121.223 0.138 0.000 2.093 271 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 271 L C 2.549 179.430 176.870 0.018 0.000 1.085 271 L CA 1.090 55.942 54.840 0.021 0.000 0.755 271 L CB -0.541 41.465 42.059 -0.089 0.000 0.904 271 L HN -0.197 nan 8.230 nan 0.000 0.435 272 K N -0.077 120.341 120.400 0.029 0.000 2.097 272 K HA -0.154 4.164 4.320 -0.003 0.000 0.205 272 K C 1.632 178.240 176.600 0.013 0.000 1.050 272 K CA 1.325 57.621 56.287 0.015 0.000 0.938 272 K CB -0.440 32.073 32.500 0.022 0.000 0.718 272 K HN 0.269 nan 8.250 nan 0.000 0.442 273 D N 0.939 121.350 120.400 0.019 0.000 2.149 273 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 273 D C 1.743 178.038 176.300 -0.008 0.000 0.990 273 D CA 0.748 54.739 54.000 -0.014 0.000 0.839 273 D CB -0.044 40.719 40.800 -0.062 0.000 0.948 273 D HN 0.055 nan 8.370 nan 0.000 0.460 274 I N -0.138 120.442 120.570 0.016 0.000 2.394 274 I HA -0.045 4.124 4.170 -0.003 0.000 0.251 274 I C 0.682 176.809 176.117 0.017 0.000 1.136 274 I CA 0.974 62.291 61.300 0.029 0.000 1.425 274 I CB -1.009 37.031 38.000 0.067 0.000 1.079 274 I HN 0.060 nan 8.210 nan 0.000 0.425 275 N N 0.138 118.842 118.700 0.007 0.000 3.126 275 N HA -0.039 4.699 4.740 -0.003 0.000 0.233 275 N C 0.573 176.079 175.510 -0.007 0.000 1.069 275 N CA -0.002 53.047 53.050 -0.001 0.000 1.071 275 N CB 1.129 39.614 38.487 -0.003 0.000 1.683 275 N HN 0.185 nan 8.380 nan 0.000 0.586 276 E N 2.007 122.202 120.200 -0.007 0.000 2.085 276 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 276 E C 0.566 177.158 176.600 -0.013 0.000 0.994 276 E CA 1.409 57.804 56.400 -0.007 0.000 0.801 276 E CB -0.037 29.659 29.700 -0.006 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 4.218 4.350 -0.003 0.000 0.197 277 E C 0.370 176.947 176.600 -0.038 0.000 1.004 277 E CA 0.618 57.002 56.400 -0.025 0.000 0.805 277 E CB -0.322 29.361 29.700 -0.028 0.000 0.744 277 E HN 0.259 nan 8.360 nan 0.000 0.451 278 N N 1.406 120.080 118.700 -0.043 0.000 2.167 278 N HA -0.065 4.673 4.740 -0.003 0.000 0.258 278 N C 0.001 175.470 175.510 -0.067 0.000 1.241 278 N CA 1.009 54.020 53.050 -0.065 0.000 0.829 278 N CB 0.202 38.650 38.487 -0.065 0.000 1.072 278 N HN 0.219 nan 8.380 nan 0.000 0.466 279 I N -1.815 118.701 120.570 -0.090 0.000 2.752 279 I HA 0.604 4.773 4.170 -0.003 0.000 0.295 279 I C -0.988 175.045 176.117 -0.141 0.000 1.219 279 I CA -0.992 60.253 61.300 -0.091 0.000 1.030 279 I CB 2.214 40.175 38.000 -0.065 0.000 1.259 279 I HN 0.352 nan 8.210 nan 0.000 0.423 280 I N 3.790 124.256 120.570 -0.173 0.000 2.607 280 I HA 0.622 4.790 4.170 -0.003 0.000 0.290 280 I C -2.054 173.860 176.117 -0.337 0.000 1.129 280 I CA 0.136 61.236 61.300 -0.334 0.000 1.042 280 I CB 1.903 39.605 38.000 -0.497 0.000 1.242 280 I HN 0.830 nan 8.210 nan 0.000 0.421 281 D N 4.302 124.488 120.400 -0.357 0.000 2.653 281 D HA 0.174 4.812 4.640 -0.003 0.000 0.258 281 D C 0.012 176.267 176.300 -0.076 0.000 1.252 281 D CA -0.305 53.643 54.000 -0.088 0.000 0.777 281 D CB 2.021 42.844 40.800 0.038 0.000 1.339 281 D HN 0.517 nan 8.370 nan 0.000 0.422 282 D N 0.016 120.482 120.400 0.109 0.000 2.123 282 D HA -0.064 4.575 4.640 -0.003 0.000 0.196 282 D C 0.293 176.219 176.300 -0.622 0.000 0.992 282 D CA 1.428 55.324 54.000 -0.174 0.000 0.833 282 D CB 0.182 40.880 40.800 -0.170 0.000 0.954 282 D HN 0.225 nan 8.370 nan 0.000 0.455 283 F N -0.697 119.288 119.950 0.058 0.000 2.603 283 F HA 0.480 5.006 4.527 -0.002 0.000 0.317 283 F C 0.020 175.789 175.800 -0.053 0.000 1.066 283 F CA -1.044 56.931 58.000 -0.043 0.000 0.941 283 F CB 2.033 41.096 39.000 0.105 0.000 1.291 283 F HN -0.318 nan 8.300 nan 0.000 0.472 284 I N 1.696 122.281 120.570 0.025 0.000 2.563 284 I HA 0.153 4.321 4.170 -0.003 0.000 0.285 284 I C -0.870 175.316 176.117 0.115 0.000 1.123 284 I CA -0.220 61.108 61.300 0.047 0.000 1.059 284 I CB 1.569 39.541 38.000 -0.047 0.000 1.229 284 I HN 0.522 nan 8.210 nan 0.000 0.442 285 S N 6.355 122.208 115.700 0.255 0.000 2.429 285 S HA 0.868 5.336 4.470 -0.003 0.000 0.302 285 S C -0.293 174.474 174.600 0.278 0.000 1.115 285 S CA -0.322 58.105 58.200 0.380 0.000 1.095 285 S CB 0.715 64.200 63.200 0.476 0.000 0.987 285 S HN 0.515 nan 8.310 nan 0.000 0.474 286 V N 2.039 122.136 119.914 0.306 0.000 3.096 286 V HA 0.805 4.923 4.120 -0.003 0.000 0.310 286 V C -1.233 175.039 176.094 0.296 0.000 1.438 286 V CA -0.928 61.501 62.300 0.215 0.000 1.042 286 V CB 1.497 33.368 31.823 0.081 0.000 1.069 286 V HN 0.837 nan 8.190 nan 0.000 0.470 287 E N -0.240 120.083 120.200 0.205 0.000 2.366 287 E HA 0.780 5.128 4.350 -0.003 0.000 0.278 287 E C -2.228 174.467 176.600 0.157 0.000 0.923 287 E CA -0.755 55.801 56.400 0.261 0.000 0.761 287 E CB 2.517 32.323 29.700 0.178 0.000 1.231 287 E HN 0.760 nan 8.360 nan 0.000 0.443 288 I N 2.490 123.201 120.570 0.236 0.000 2.722 288 I HA 0.202 4.371 4.170 -0.003 0.000 0.292 288 I C -0.670 175.563 176.117 0.193 0.000 1.267 288 I CA -0.418 60.954 61.300 0.120 0.000 1.036 288 I CB 2.174 40.142 38.000 -0.054 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 0.111 0.000 2.708 289 D HA -0.214 4.424 4.640 -0.003 0.000 0.236 289 D C -0.041 176.323 176.300 0.107 0.000 1.146 289 D CA 1.386 55.447 54.000 0.102 0.000 0.662 289 D CB -0.294 40.575 40.800 0.113 0.000 1.059 289 D HN 0.915 nan 8.370 nan 0.000 0.428 290 D N -2.112 118.348 120.400 0.100 0.000 2.837 290 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 290 D C 0.594 176.951 176.300 0.096 0.000 1.033 290 D CA 0.918 54.968 54.000 0.082 0.000 1.021 290 D CB -0.877 39.956 40.800 0.055 0.000 1.101 290 D HN 0.437 nan 8.370 nan 0.000 0.431 291 L N 0.437 121.750 121.223 0.150 0.000 2.350 291 L HA 0.296 4.634 4.340 -0.003 0.000 0.275 291 L C 0.727 177.708 176.870 0.186 0.000 1.099 291 L CA -0.301 54.604 54.840 0.107 0.000 0.808 291 L CB 0.830 42.922 42.059 0.055 0.000 1.149 291 L HN -0.289 nan 8.230 nan 0.000 0.442 292 K N 2.517 122.962 120.400 0.076 0.000 2.248 292 K HA 0.477 4.795 4.320 -0.003 0.000 0.281 292 K C -1.059 175.674 176.600 0.221 0.000 1.054 292 K CA 0.117 56.534 56.287 0.216 0.000 0.903 292 K CB 0.458 33.032 32.500 0.124 0.000 1.077 292 K HN 0.123 nan 8.250 nan 0.000 0.474 293 F N 2.759 122.889 119.950 0.300 0.000 2.507 293 F HA 0.548 5.073 4.527 -0.003 0.000 0.327 293 F C -0.477 175.392 175.800 0.115 0.000 1.068 293 F CA -0.869 57.246 58.000 0.193 0.000 0.965 293 F CB 1.157 40.209 39.000 0.087 0.000 1.192 293 F HN 0.297 nan 8.300 nan 0.000 0.476 294 F N 3.823 123.711 119.950 -0.103 0.000 2.617 294 F HA 0.648 5.174 4.527 -0.002 0.000 0.325 294 F C -1.508 174.243 175.800 -0.082 0.000 1.179 294 F CA -1.189 56.578 58.000 -0.387 0.000 0.965 294 F CB 0.804 39.201 39.000 -1.005 0.000 1.232 294 F HN 0.256 nan 8.300 nan 0.000 0.461 295 I N 4.705 124.929 120.570 -0.577 0.000 2.530 295 I HA 0.689 4.858 4.170 -0.003 0.000 0.297 295 I C -0.323 175.457 176.117 -0.561 0.000 1.011 295 I CA -0.747 60.307 61.300 -0.410 0.000 1.107 295 I CB 2.319 40.201 38.000 -0.195 0.000 1.285 295 I HN 0.619 nan 8.210 nan 0.000 0.436 296 T N 2.432 116.797 114.554 -0.314 0.000 3.128 296 T HA 0.192 4.540 4.350 -0.003 0.000 0.363 296 T C -1.357 173.325 174.700 -0.031 0.000 1.610 296 T CA -0.646 61.324 62.100 -0.217 0.000 1.126 296 T CB 0.734 69.495 68.868 -0.178 0.000 1.416 296 T HN 0.688 nan 8.240 nan 0.000 0.480 297 H N 2.527 121.510 119.070 -0.144 0.000 2.803 297 H HA 0.468 5.022 4.556 -0.003 0.000 0.330 297 H C 1.527 176.821 175.328 -0.057 0.000 1.057 297 H CA 1.614 57.568 56.048 -0.156 0.000 1.458 297 H CB 0.750 30.297 29.762 -0.357 0.000 1.470 297 H HN 0.885 nan 8.280 nan 0.000 0.560 298 G N 3.635 112.298 108.800 -0.229 0.000 2.900 298 G HA2 -0.458 3.500 3.960 -0.003 0.000 0.250 298 G HA3 -0.458 3.500 3.960 -0.003 0.000 0.250 298 G C 0.785 175.676 174.900 -0.014 0.000 1.141 298 G CA 1.856 46.994 45.100 0.063 0.000 0.756 298 G HN 1.062 nan 8.290 nan 0.000 0.767 299 H N -1.331 117.437 119.070 -0.505 0.000 1.452 299 H HA -0.233 4.322 4.556 -0.002 0.000 0.090 299 H C 0.463 175.622 175.328 -0.281 0.000 0.670 299 H CA 1.031 56.752 56.048 -0.545 0.000 1.901 299 H CB -1.337 28.073 29.762 -0.588 0.000 2.257 299 H HN 0.629 nan 8.280 nan 0.000 0.961 300 H N 2.709 121.891 119.070 0.188 0.000 3.289 300 H HA -0.060 4.494 4.556 -0.002 0.000 0.248 300 H C 1.247 176.658 175.328 0.138 0.000 1.175 300 H CA 0.646 56.781 56.048 0.145 0.000 1.496 300 H CB 0.910 30.805 29.762 0.221 0.000 1.571 300 H HN 0.397 nan 8.280 nan 0.000 0.495 301 Q N 3.636 123.541 119.800 0.175 0.000 1.998 301 Q HA -0.235 4.103 4.340 -0.003 0.000 0.209 301 Q C 2.027 178.088 176.000 0.103 0.000 1.002 301 Q CA 2.761 58.631 55.803 0.111 0.000 0.858 301 Q CB -0.273 28.517 28.738 0.086 0.000 0.932 301 Q HN 0.700 nan 8.270 nan 0.000 0.416 302 S N -0.606 115.157 115.700 0.104 0.000 2.378 302 S HA -0.238 4.230 4.470 -0.003 0.000 0.229 302 S C 2.057 176.702 174.600 0.076 0.000 1.052 302 S CA 1.931 60.174 58.200 0.073 0.000 1.084 302 S CB -1.330 61.906 63.200 0.061 0.000 0.950 302 S HN 0.269 nan 8.310 nan 0.000 0.440 303 V N 1.967 121.960 119.914 0.131 0.000 2.392 303 V HA -0.128 3.991 4.120 -0.003 0.000 0.249 303 V C 2.428 178.628 176.094 0.178 0.000 1.059 303 V CA 1.815 64.193 62.300 0.129 0.000 1.051 303 V CB -0.982 30.973 31.823 0.219 0.000 0.658 303 V HN 0.403 nan 8.190 nan 0.000 0.455 304 L N 0.104 121.452 121.223 0.208 0.000 2.044 304 L HA -0.080 4.258 4.340 -0.003 0.000 0.205 304 L C 2.393 179.286 176.870 0.038 0.000 1.075 304 L CA 2.018 56.949 54.840 0.152 0.000 0.747 304 L CB -0.634 41.428 42.059 0.004 0.000 0.903 304 L HN 0.269 nan 8.230 nan 0.000 0.435 305 E N -0.448 119.758 120.200 0.012 0.000 2.049 305 E HA -0.323 4.025 4.350 -0.003 0.000 0.198 305 E C 2.307 178.902 176.600 -0.009 0.000 1.007 305 E CA 2.370 58.764 56.400 -0.009 0.000 0.809 305 E CB -0.428 29.273 29.700 0.000 0.000 0.749 305 E HN 0.514 nan 8.360 nan 0.000 0.450 306 M N -0.469 119.125 119.600 -0.010 0.000 2.108 306 M HA -0.225 4.253 4.480 -0.003 0.000 0.261 306 M C 2.099 178.366 176.300 -0.054 0.000 1.066 306 M CA 2.094 57.373 55.300 -0.035 0.000 1.107 306 M CB -0.164 32.406 32.600 -0.050 0.000 1.356 306 M HN 0.200 nan 8.290 nan 0.000 0.406 307 A N 0.914 123.681 122.820 -0.088 0.000 1.865 307 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 307 A C 1.996 179.588 177.584 0.013 0.000 1.191 307 A CA 2.048 53.998 52.037 -0.145 0.000 0.623 307 A CB -1.090 17.706 19.000 -0.339 0.000 0.826 307 A HN 0.640 nan 8.150 nan 0.000 0.444 308 I N -0.700 119.884 120.570 0.024 0.000 2.142 308 I HA -0.264 3.905 4.170 -0.003 0.000 0.240 308 I C 2.544 178.673 176.117 0.020 0.000 1.078 308 I CA 2.036 63.358 61.300 0.036 0.000 1.343 308 I CB -0.289 37.718 38.000 0.012 0.000 1.046 308 I HN 0.365 nan 8.210 nan 0.000 0.405 309 K N 0.918 121.318 120.400 0.000 0.000 2.442 309 K HA -0.132 4.186 4.320 -0.003 0.000 0.198 309 K C 2.143 178.734 176.600 -0.015 0.000 1.042 309 K CA 1.302 57.584 56.287 -0.008 0.000 0.958 309 K CB 0.020 32.512 32.500 -0.013 0.000 0.766 309 K HN 0.382 nan 8.250 nan 0.000 0.474 310 S N -0.694 114.997 115.700 -0.015 0.000 2.414 310 S HA 0.018 4.486 4.470 -0.003 0.000 0.227 310 S C 1.491 176.068 174.600 -0.039 0.000 1.022 310 S CA 0.736 58.916 58.200 -0.034 0.000 0.958 310 S CB -0.357 62.815 63.200 -0.046 0.000 0.797 310 S HN 0.480 nan 8.310 nan 0.000 0.493 311 G N 0.955 109.746 108.800 -0.015 0.000 2.176 311 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.252 311 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.252 311 G C 0.372 175.225 174.900 -0.079 0.000 1.024 311 G CA 0.547 45.630 45.100 -0.028 0.000 0.755 311 G HN 0.574 nan 8.290 nan 0.000 0.507 312 L N -1.606 119.530 121.223 -0.144 0.000 2.607 312 L HA 0.385 4.723 4.340 -0.003 0.000 0.228 312 L C 0.574 177.119 176.870 -0.542 0.000 1.123 312 L CA 0.008 54.632 54.840 -0.360 0.000 0.890 312 L CB 0.117 41.872 42.059 -0.507 0.000 1.103 312 L HN 0.283 nan 8.230 nan 0.000 0.468 313 Y N -1.315 118.959 120.300 -0.044 0.000 2.536 313 Y HA 0.245 4.793 4.550 -0.003 0.000 0.347 313 Y C 0.815 176.679 175.900 -0.060 0.000 1.000 313 Y CA -1.026 57.058 58.100 -0.027 0.000 1.051 313 Y CB 1.300 39.773 38.460 0.021 0.000 1.259 313 Y HN -0.155 nan 8.280 nan 0.000 0.468 314 D N 0.518 120.952 120.400 0.057 0.000 2.216 314 D HA 0.064 4.702 4.640 -0.003 0.000 0.208 314 D C -0.230 175.997 176.300 -0.122 0.000 0.960 314 D CA 1.274 55.237 54.000 -0.060 0.000 0.861 314 D CB 0.655 41.384 40.800 -0.119 0.000 0.985 314 D HN 0.144 nan 8.370 nan 0.000 0.493 315 V N 0.989 120.764 119.914 -0.232 0.000 2.823 315 V HA 0.425 4.543 4.120 -0.003 0.000 0.312 315 V C -0.224 175.824 176.094 -0.076 0.000 1.072 315 V CA -0.828 61.314 62.300 -0.263 0.000 0.937 315 V CB 2.927 34.337 31.823 -0.688 0.000 1.013 315 V HN -0.256 nan 8.190 nan 0.000 0.430 316 V N 5.022 124.950 119.914 0.022 0.000 2.447 316 V HA 0.525 4.644 4.120 -0.003 0.000 0.292 316 V C -0.535 175.651 176.094 0.153 0.000 1.021 316 V CA -0.226 62.144 62.300 0.115 0.000 0.850 316 V CB 1.613 33.524 31.823 0.146 0.000 1.005 316 V HN 0.697 nan 8.190 nan 0.000 0.426 317 I N 6.227 126.877 120.570 0.134 0.000 2.441 317 I HA 0.718 4.886 4.170 -0.003 0.000 0.295 317 I C -0.636 175.570 176.117 0.148 0.000 0.994 317 I CA -0.736 60.624 61.300 0.101 0.000 1.144 317 I CB 1.761 39.783 38.000 0.035 0.000 1.314 317 I HN 0.803 nan 8.210 nan 0.000 0.445 318 Y N 3.115 123.370 120.300 -0.075 0.000 2.677 318 Y HA 0.828 5.376 4.550 -0.002 0.000 0.334 318 Y C -0.281 175.551 175.900 -0.114 0.000 1.196 318 Y CA -0.796 57.248 58.100 -0.093 0.000 1.059 318 Y CB 1.117 39.546 38.460 -0.053 0.000 1.315 318 Y HN 0.573 nan 8.280 nan 0.000 0.455 319 G N -0.145 108.517 108.800 -0.230 0.000 3.377 319 G HA2 0.383 4.341 3.960 -0.003 0.000 0.182 319 G HA3 0.383 4.341 3.960 -0.003 0.000 0.182 319 G C -0.217 174.512 174.900 -0.284 0.000 1.166 319 G CA 0.494 45.386 45.100 -0.348 0.000 0.771 319 G HN 1.483 nan 8.290 nan 0.000 0.701 320 H N -1.296 117.391 119.070 -0.639 0.000 4.912 320 H HA -0.339 4.215 4.556 -0.003 0.000 0.078 320 H C 1.974 177.240 175.328 -0.103 0.000 0.572 320 H CA 4.089 59.777 56.048 -0.599 0.000 1.083 320 H CB -1.610 27.675 29.762 -0.794 0.000 0.482 320 H HN 0.792 nan 8.280 nan 0.000 0.736 321 T N -3.081 111.360 114.554 -0.189 0.000 3.023 321 T HA -0.058 4.290 4.350 -0.003 0.000 0.266 321 T C 1.178 175.926 174.700 0.079 0.000 1.093 321 T CA 1.425 63.457 62.100 -0.112 0.000 1.129 321 T CB -0.269 68.609 68.868 0.016 0.000 0.899 321 T HN 0.807 nan 8.240 nan 0.000 0.491 322 H N -0.190 118.823 119.070 -0.094 0.000 3.898 322 H HA -0.090 4.464 4.556 -0.003 0.000 0.171 322 H C -0.770 174.529 175.328 -0.049 0.000 0.920 322 H CA 1.290 57.310 56.048 -0.047 0.000 1.238 322 H CB -1.336 28.412 29.762 -0.024 0.000 0.997 322 H HN 0.469 nan 8.280 nan 0.000 0.380 323 E N 2.159 122.385 120.200 0.043 0.000 1.963 323 E HA 0.127 4.475 4.350 -0.003 0.000 0.274 323 E C 0.655 177.248 176.600 -0.013 0.000 1.061 323 E CA -0.337 56.079 56.400 0.027 0.000 0.847 323 E CB 0.306 30.031 29.700 0.042 0.000 1.083 323 E HN 0.437 nan 8.360 nan 0.000 0.402 324 R N 0.818 121.314 120.500 -0.006 0.000 2.458 324 R HA 0.319 4.658 4.340 -0.003 0.000 0.303 324 R C -0.170 176.158 176.300 0.046 0.000 1.013 324 R CA -0.204 55.892 56.100 -0.007 0.000 1.026 324 R CB 0.493 30.805 30.300 0.020 0.000 0.948 324 R HN 0.148 nan 8.270 nan 0.000 0.417 325 V N 4.738 124.683 119.914 0.053 0.000 3.130 325 V HA 0.689 4.808 4.120 -0.003 0.000 0.310 325 V C -1.813 174.424 176.094 0.238 0.000 1.158 325 V CA -0.875 61.505 62.300 0.133 0.000 1.029 325 V CB 2.182 34.080 31.823 0.125 0.000 1.057 325 V HN 0.787 nan 8.190 nan 0.000 0.436 326 F N 4.880 124.867 119.950 0.062 0.000 3.397 326 F HA 0.489 5.014 4.527 -0.003 0.000 0.406 326 F C -0.574 175.266 175.800 0.067 0.000 1.166 326 F CA -0.409 57.629 58.000 0.064 0.000 1.322 326 F CB 0.571 39.695 39.000 0.207 0.000 2.322 326 F HN 0.662 nan 8.300 nan 0.000 0.709 327 E N 1.291 121.381 120.200 -0.184 0.000 2.370 327 E HA 0.546 4.894 4.350 -0.003 0.000 0.259 327 E C -1.418 175.043 176.600 -0.232 0.000 0.947 327 E CA -1.173 55.068 56.400 -0.264 0.000 0.809 327 E CB 2.573 32.215 29.700 -0.097 0.000 1.300 327 E HN 0.428 nan 8.360 nan 0.000 0.419 328 E N 0.943 121.035 120.200 -0.180 0.000 2.279 328 E HA 0.292 4.641 4.350 -0.003 0.000 0.252 328 E C -1.882 174.677 176.600 -0.068 0.000 0.894 328 E CA -0.748 55.581 56.400 -0.119 0.000 0.785 328 E CB 2.113 31.734 29.700 -0.131 0.000 1.237 328 E HN 0.342 nan 8.360 nan 0.000 0.418 329 V N 5.512 125.401 119.914 -0.040 0.000 2.311 329 V HA 0.269 4.388 4.120 -0.003 0.000 0.275 329 V C -0.687 175.395 176.094 -0.020 0.000 1.022 329 V CA -0.122 62.163 62.300 -0.026 0.000 0.830 329 V CB 0.865 32.680 31.823 -0.014 0.000 1.012 329 V HN 0.910 nan 8.190 nan 0.000 0.452 330 D N 4.604 124.990 120.400 -0.022 0.000 2.800 330 D HA -0.171 4.467 4.640 -0.003 0.000 0.232 330 D C 0.396 176.685 176.300 -0.019 0.000 1.137 330 D CA 1.187 55.175 54.000 -0.019 0.000 0.718 330 D CB -0.960 39.831 40.800 -0.015 0.000 1.084 330 D HN 0.987 nan 8.370 nan 0.000 0.432 331 D N -2.283 118.103 120.400 -0.024 0.000 3.068 331 D HA -0.179 4.460 4.640 -0.003 0.000 0.218 331 D C -0.163 176.124 176.300 -0.022 0.000 1.145 331 D CA 0.933 54.919 54.000 -0.023 0.000 0.896 331 D CB -1.061 39.728 40.800 -0.019 0.000 1.105 331 D HN 0.294 nan 8.370 nan 0.000 0.423 332 V N 1.531 121.433 119.914 -0.019 0.000 2.417 332 V HA 0.309 4.427 4.120 -0.003 0.000 0.291 332 V C 0.586 176.668 176.094 -0.019 0.000 1.024 332 V CA -0.837 61.457 62.300 -0.010 0.000 0.861 332 V CB 2.432 34.261 31.823 0.010 0.000 0.985 332 V HN 0.059 nan 8.190 nan 0.000 0.436 333 L N 6.234 127.442 121.223 -0.025 0.000 2.295 333 L HA 0.399 4.738 4.340 -0.003 0.000 0.288 333 L C -0.295 176.584 176.870 0.015 0.000 1.079 333 L CA 0.284 55.116 54.840 -0.014 0.000 0.830 333 L CB 1.370 43.429 42.059 -0.000 0.000 1.200 333 L HN 0.474 nan 8.230 nan 0.000 0.438 334 V N 7.264 127.199 119.914 0.035 0.000 2.364 334 V HA 0.421 4.540 4.120 -0.003 0.000 0.272 334 V C 0.376 176.550 176.094 0.134 0.000 1.036 334 V CA -0.399 61.963 62.300 0.104 0.000 0.880 334 V CB 1.588 33.479 31.823 0.114 0.000 0.991 334 V HN 0.498 nan 8.190 nan 0.000 0.460 335 I N 4.810 125.439 120.570 0.099 0.000 2.466 335 I HA 0.470 4.638 4.170 -0.003 0.000 0.289 335 I C -0.428 175.568 176.117 -0.202 0.000 1.026 335 I CA -0.455 60.812 61.300 -0.054 0.000 1.078 335 I CB 2.094 39.926 38.000 -0.280 0.000 1.249 335 I HN 0.490 nan 8.210 nan 0.000 0.429 336 N N 8.295 126.824 118.700 -0.285 0.000 2.491 336 N HA 0.348 5.086 4.740 -0.003 0.000 0.274 336 N C -2.120 173.251 175.510 -0.232 0.000 1.023 336 N CA -2.070 50.676 53.050 -0.508 0.000 0.902 336 N CB 2.614 40.688 38.487 -0.687 0.000 1.267 336 N HN 0.258 nan 8.380 nan 0.000 0.503 337 P HA 0.081 nan 4.420 nan 0.000 0.230 337 P C 0.605 177.871 177.300 -0.057 0.000 1.158 337 P CA 0.808 63.879 63.100 -0.049 0.000 0.769 337 P CB 0.191 31.858 31.700 -0.055 0.000 0.807 338 G N 1.253 109.980 108.800 -0.122 0.000 2.728 338 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.294 338 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.294 338 G C -0.951 173.879 174.900 -0.117 0.000 1.342 338 G CA -0.437 44.610 45.100 -0.088 0.000 0.866 338 G HN 0.462 nan 8.290 nan 0.000 0.534 339 E N -0.994 119.169 120.200 -0.061 0.000 2.200 339 E HA 0.504 4.852 4.350 -0.003 0.000 0.283 339 E C 1.189 177.750 176.600 -0.065 0.000 1.015 339 E CA -0.344 56.026 56.400 -0.050 0.000 0.819 339 E CB 1.553 31.355 29.700 0.170 0.000 1.081 339 E HN 0.856 nan 8.360 nan 0.000 0.397 340 C N 3.158 122.394 119.300 -0.108 0.000 2.450 340 C HA -0.115 4.343 4.460 -0.003 0.000 0.279 340 C C 2.519 177.385 174.990 -0.205 0.000 1.335 340 C CA 0.803 59.732 59.018 -0.148 0.000 1.749 340 C CB -1.259 26.393 27.740 -0.146 0.000 1.963 340 C HN 0.998 nan 8.230 nan 0.000 0.501 341 C N 0.044 119.260 119.300 -0.142 0.000 2.450 341 C HA 0.346 4.805 4.460 -0.003 0.000 0.279 341 C C 2.375 177.167 174.990 -0.331 0.000 1.335 341 C CA 0.748 59.582 59.018 -0.305 0.000 1.749 341 C CB -1.770 25.825 27.740 -0.242 0.000 1.963 341 C HN 1.037 nan 8.230 nan 0.000 0.501 342 G N -0.559 108.175 108.800 -0.109 0.000 2.168 342 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.263 342 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.263 342 G C 0.361 175.296 174.900 0.058 0.000 0.977 342 G CA 0.792 45.875 45.100 -0.029 0.000 0.659 342 G HN 0.543 nan 8.290 nan 0.000 0.533 343 Y N 0.098 120.465 120.300 0.111 0.000 2.114 343 Y HA -0.033 4.515 4.550 -0.003 0.000 0.282 343 Y C 2.848 178.730 175.900 -0.031 0.000 1.165 343 Y CA 1.854 59.980 58.100 0.043 0.000 1.148 343 Y CB -0.487 37.981 38.460 0.014 0.000 0.972 343 Y HN 0.394 nan 8.280 nan 0.000 0.504 344 L N -0.747 120.530 121.223 0.090 0.000 2.592 344 L HA 0.060 4.398 4.340 -0.003 0.000 0.227 344 L C 1.494 178.357 176.870 -0.012 0.000 1.127 344 L CA 1.238 56.049 54.840 -0.049 0.000 0.884 344 L CB -0.397 41.494 42.059 -0.280 0.000 1.065 344 L HN 0.324 nan 8.230 nan 0.000 0.457 345 T N -6.171 108.404 114.554 0.034 0.000 3.009 345 T HA 0.242 4.590 4.350 -0.003 0.000 0.267 345 T C 1.378 176.095 174.700 0.029 0.000 0.942 345 T CA 0.539 62.655 62.100 0.027 0.000 0.883 345 T CB 0.989 69.877 68.868 0.034 0.000 1.192 345 T HN 0.235 nan 8.240 nan 0.000 0.524 346 G N 1.925 110.751 108.800 0.044 0.000 2.162 346 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.260 346 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.260 346 G C 0.020 174.929 174.900 0.015 0.000 0.976 346 G CA 0.343 45.465 45.100 0.038 0.000 0.655 346 G HN 0.699 nan 8.290 nan 0.000 0.533 347 I N 2.274 122.848 120.570 0.008 0.000 2.537 347 I HA 0.276 4.444 4.170 -0.003 0.000 0.276 347 I C -2.246 173.852 176.117 -0.032 0.000 1.063 347 I CA -2.193 59.099 61.300 -0.013 0.000 1.144 347 I CB 2.143 40.139 38.000 -0.007 0.000 1.252 347 I HN -0.111 nan 8.210 nan 0.000 0.480 348 P HA 0.187 nan 4.420 nan 0.000 0.276 348 P C -0.485 176.754 177.300 -0.103 0.000 1.243 348 P CA 0.177 63.213 63.100 -0.106 0.000 0.768 348 P CB 1.166 32.761 31.700 -0.174 0.000 0.856 349 T N 1.483 115.979 114.554 -0.096 0.000 2.883 349 T HA 0.807 5.155 4.350 -0.003 0.000 0.301 349 T C 0.094 174.740 174.700 -0.091 0.000 1.158 349 T CA -0.776 61.269 62.100 -0.092 0.000 1.007 349 T CB 1.417 70.249 68.868 -0.060 0.000 1.186 349 T HN 0.468 nan 8.240 nan 0.000 0.499 350 I N -2.115 118.405 120.570 -0.083 0.000 3.466 350 I HA 1.002 5.170 4.170 -0.003 0.000 0.311 350 I C -0.341 175.801 176.117 0.042 0.000 1.155 350 I CA -1.561 59.727 61.300 -0.019 0.000 0.959 350 I CB 1.775 39.708 38.000 -0.112 0.000 1.332 350 I HN 1.053 nan 8.210 nan 0.000 0.483 351 G N 1.061 109.982 108.800 0.202 0.000 2.704 351 G HA2 0.708 4.667 3.960 -0.003 0.000 0.293 351 G HA3 0.708 4.667 3.960 -0.003 0.000 0.293 351 G C -1.758 173.333 174.900 0.319 0.000 1.421 351 G CA -0.674 44.552 45.100 0.210 0.000 0.870 351 G HN 0.600 nan 8.290 nan 0.000 0.492 352 I N 1.021 121.679 120.570 0.145 0.000 2.478 352 I HA 0.321 4.490 4.170 -0.003 0.000 0.287 352 I C -1.034 175.194 176.117 0.186 0.000 1.042 352 I CA -0.739 60.659 61.300 0.164 0.000 1.067 352 I CB 2.018 40.086 38.000 0.114 0.000 1.233 352 I HN 0.317 nan 8.210 nan 0.000 0.431 353 L N 5.829 127.178 121.223 0.210 0.000 2.322 353 L HA 0.446 4.784 4.340 -0.003 0.000 0.279 353 L C -0.440 176.509 176.870 0.132 0.000 1.036 353 L CA 0.158 55.125 54.840 0.212 0.000 0.807 353 L CB 1.415 43.589 42.059 0.192 0.000 1.226 353 L HN 0.457 nan 8.230 nan 0.000 0.433 354 D N 1.431 121.908 120.400 0.129 0.000 2.499 354 D HA 0.163 4.802 4.640 -0.003 0.000 0.225 354 D C 1.176 177.543 176.300 0.112 0.000 1.124 354 D CA 0.357 54.416 54.000 0.098 0.000 0.938 354 D CB 0.732 41.581 40.800 0.081 0.000 1.014 354 D HN 0.745 nan 8.370 nan 0.000 0.517 355 T N 0.161 114.789 114.554 0.123 0.000 2.869 355 T HA -0.241 4.108 4.350 -0.003 0.000 0.270 355 T C 1.281 176.043 174.700 0.104 0.000 1.082 355 T CA 1.146 63.334 62.100 0.147 0.000 1.123 355 T CB -0.071 68.891 68.868 0.158 0.000 0.856 355 T HN 0.280 nan 8.240 nan 0.000 0.499 356 E N 2.280 122.528 120.200 0.080 0.000 1.997 356 E HA 0.034 4.382 4.350 -0.003 0.000 0.196 356 E C 2.044 178.681 176.600 0.061 0.000 0.990 356 E CA 1.065 57.502 56.400 0.062 0.000 0.845 356 E CB -0.141 29.589 29.700 0.050 0.000 0.795 356 E HN 0.556 nan 8.360 nan 0.000 0.479 357 K N 0.751 121.187 120.400 0.061 0.000 2.458 357 K HA 0.163 4.481 4.320 -0.003 0.000 0.194 357 K C -0.271 176.374 176.600 0.075 0.000 1.024 357 K CA 0.031 56.354 56.287 0.059 0.000 1.108 357 K CB 0.238 32.770 32.500 0.053 0.000 0.846 357 K HN 0.014 nan 8.250 nan 0.000 0.518 358 K N 1.180 121.634 120.400 0.090 0.000 3.117 358 K HA -0.161 4.158 4.320 -0.003 0.000 0.269 358 K C -1.249 175.445 176.600 0.157 0.000 1.098 358 K CA 0.819 57.173 56.287 0.112 0.000 0.785 358 K CB -1.437 31.115 32.500 0.088 0.000 1.242 358 K HN 0.372 nan 8.250 nan 0.000 0.491 359 E N 0.446 120.734 120.200 0.146 0.000 2.133 359 E HA 0.314 4.663 4.350 -0.003 0.000 0.274 359 E C -0.865 175.828 176.600 0.155 0.000 0.930 359 E CA -0.697 55.801 56.400 0.164 0.000 0.770 359 E CB 0.914 30.676 29.700 0.102 0.000 1.104 359 E HN 0.202 nan 8.360 nan 0.000 0.403 360 Y N 3.383 123.664 120.300 -0.032 0.000 2.377 360 Y HA 0.510 5.059 4.550 -0.002 0.000 0.339 360 Y C -0.868 174.801 175.900 -0.386 0.000 1.011 360 Y CA -1.056 56.866 58.100 -0.297 0.000 1.093 360 Y CB 0.959 39.020 38.460 -0.665 0.000 1.201 360 Y HN 0.469 nan 8.280 nan 0.000 0.455 361 R N 3.950 123.890 120.500 -0.933 0.000 2.564 361 R HA 0.487 4.826 4.340 -0.003 0.000 0.284 361 R C -1.200 174.563 176.300 -0.895 0.000 1.031 361 R CA -0.960 54.681 56.100 -0.765 0.000 0.904 361 R CB 2.048 32.150 30.300 -0.331 0.000 1.199 361 R HN 0.614 nan 8.270 nan 0.000 0.443 362 E N 2.250 122.024 120.200 -0.710 0.000 2.369 362 E HA 0.350 4.698 4.350 -0.003 0.000 0.255 362 E C -0.310 176.135 176.600 -0.259 0.000 1.172 362 E CA -0.416 55.716 56.400 -0.448 0.000 0.932 362 E CB 1.034 30.578 29.700 -0.261 0.000 1.040 362 E HN 0.410 nan 8.360 nan 0.000 0.454 363 I N 1.539 122.001 120.570 -0.181 0.000 2.563 363 I HA 0.149 4.317 4.170 -0.003 0.000 0.285 363 I C -0.911 175.130 176.117 -0.127 0.000 1.123 363 I CA -0.737 60.476 61.300 -0.145 0.000 1.059 363 I CB 1.759 39.669 38.000 -0.150 0.000 1.229 363 I HN 0.179 nan 8.210 nan 0.000 0.442 364 V N 6.568 126.418 119.914 -0.107 0.000 2.649 364 V HA 0.362 4.480 4.120 -0.003 0.000 0.292 364 V C 0.497 176.528 176.094 -0.106 0.000 1.055 364 V CA -0.217 62.027 62.300 -0.094 0.000 1.023 364 V CB 1.434 33.214 31.823 -0.071 0.000 0.992 364 V HN 0.482 nan 8.190 nan 0.000 0.480 365 L N 0.000 121.153 121.223 -0.117 0.000 2.949 365 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 365 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 365 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502