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 2gj8_1_A DATA FIRST_RESID 216 DATA SEQUENCE GXKVVIAGRP NAGKSSLLNA LAGREAAIVT DIAGTTRDVL REHIHIDGXP DATA SEQUENCE LHIIDTAGLR EASDEVERIG IERAWQEIEQ ADRVLFXVDG TTTDAVDPAE DATA SEQUENCE IWPEFIARLP AKLPITVVRN KADITGETLG XSEVNGHALI RLSARTGEGV DATA SEQUENCE DVLRNHLKQS 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G C 0.000 174.923 174.900 0.038 0.000 0.946 216 G CA 0.000 45.111 45.100 0.019 0.000 0.502 219 V N 3.474 123.399 119.914 0.019 0.000 2.334 219 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 219 V C -0.142 175.949 176.094 -0.006 0.000 1.016 219 V CA -0.859 61.446 62.300 0.009 0.000 0.832 219 V CB 1.566 33.395 31.823 0.011 0.000 0.999 219 V HN 0.422 nan 8.190 nan 0.000 0.439 220 V N 6.690 126.601 119.914 -0.004 0.000 2.370 220 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 220 V C 0.077 176.174 176.094 0.004 0.000 1.029 220 V CA -0.391 61.898 62.300 -0.019 0.000 0.870 220 V CB 1.677 33.478 31.823 -0.037 0.000 0.984 220 V HN 0.677 nan 8.190 nan 0.000 0.451 221 I N 4.972 125.539 120.570 -0.004 0.000 2.312 221 I HA 0.647 4.817 4.170 -0.000 0.000 0.291 221 I C 0.453 176.577 176.117 0.012 0.000 1.031 221 I CA 0.185 61.493 61.300 0.015 0.000 1.293 221 I CB 1.007 39.008 38.000 0.002 0.000 1.403 221 I HN 0.701 nan 8.210 nan 0.000 0.484 222 A N 4.775 127.627 122.820 0.054 0.000 2.469 222 A HA 1.024 5.344 4.320 -0.000 0.000 0.299 222 A C -0.164 177.463 177.584 0.071 0.000 1.098 222 A CA -0.247 51.819 52.037 0.048 0.000 0.737 222 A CB 1.955 20.993 19.000 0.064 0.000 1.312 222 A HN 0.878 nan 8.150 nan 0.000 0.414 223 G N 0.112 108.940 108.800 0.048 0.000 2.343 223 G HA2 0.380 4.340 3.960 -0.000 0.000 0.289 223 G HA3 0.380 4.340 3.960 -0.000 0.000 0.289 223 G C -1.142 173.854 174.900 0.160 0.000 1.295 223 G CA -1.075 44.094 45.100 0.115 0.000 0.869 223 G HN 0.782 nan 8.290 nan 0.000 0.522 224 R N 0.260 120.835 120.500 0.124 0.000 2.774 224 R HA 0.316 4.656 4.340 -0.000 0.000 0.269 224 R C -2.263 174.039 176.300 0.003 0.000 1.068 224 R CA -0.889 55.226 56.100 0.025 0.000 1.180 224 R CB 0.126 30.363 30.300 -0.105 0.000 1.077 224 R HN 0.238 nan 8.270 nan 0.000 0.513 225 P HA -0.008 nan 4.420 nan 0.000 0.269 225 P C -0.384 176.900 177.300 -0.027 0.000 1.215 225 P CA 0.119 63.214 63.100 -0.008 0.000 0.780 225 P CB 0.393 32.090 31.700 -0.006 0.000 0.898 226 N N -0.129 118.557 118.700 -0.023 0.000 2.778 226 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 226 N C 0.902 176.387 175.510 -0.041 0.000 1.069 226 N CA 1.266 54.298 53.050 -0.030 0.000 0.831 226 N CB -1.636 36.832 38.487 -0.031 0.000 1.142 226 N HN 0.511 nan 8.380 nan 0.000 0.573 227 A N -0.112 122.680 122.820 -0.047 0.000 2.067 227 A HA 0.394 4.714 4.320 -0.000 0.000 0.219 227 A C 1.764 179.313 177.584 -0.058 0.000 1.158 227 A CA 1.913 53.910 52.037 -0.066 0.000 0.661 227 A CB -0.223 18.728 19.000 -0.083 0.000 0.801 227 A HN 1.339 nan 8.150 nan 0.000 0.452 228 G N -1.079 107.696 108.800 -0.041 0.000 2.151 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.156 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.156 228 G C 0.659 175.542 174.900 -0.028 0.000 1.017 228 G CA 0.464 45.544 45.100 -0.034 0.000 0.686 228 G HN 0.458 nan 8.290 nan 0.000 0.503 229 K N 0.344 120.729 120.400 -0.025 0.000 2.026 229 K HA -0.018 4.302 4.320 -0.000 0.000 0.208 229 K C 2.572 179.163 176.600 -0.014 0.000 1.048 229 K CA 1.673 57.949 56.287 -0.019 0.000 0.929 229 K CB -0.204 32.287 32.500 -0.014 0.000 0.713 229 K HN 0.301 nan 8.250 nan 0.000 0.439 230 S N 0.844 116.536 115.700 -0.013 0.000 2.383 230 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 230 S C 2.079 176.673 174.600 -0.009 0.000 1.026 230 S CA 1.079 59.273 58.200 -0.010 0.000 0.981 230 S CB -0.099 63.096 63.200 -0.009 0.000 0.818 230 S HN 0.201 nan 8.310 nan 0.000 0.472 231 S N 1.638 117.331 115.700 -0.012 0.000 2.383 231 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 231 S C 1.774 176.368 174.600 -0.010 0.000 1.030 231 S CA 0.920 59.113 58.200 -0.011 0.000 1.002 231 S CB -0.364 62.827 63.200 -0.015 0.000 0.829 231 S HN 0.325 nan 8.310 nan 0.000 0.467 232 L N 1.329 122.545 121.223 -0.011 0.000 2.109 232 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 232 L C 2.014 178.882 176.870 -0.004 0.000 1.086 232 L CA 1.192 56.028 54.840 -0.008 0.000 0.760 232 L CB -0.685 41.369 42.059 -0.009 0.000 0.910 232 L HN 0.266 nan 8.230 nan 0.000 0.437 233 L N -0.090 121.130 121.223 -0.005 0.000 2.013 233 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 233 L C 2.101 178.971 176.870 -0.000 0.000 1.073 233 L CA 2.290 57.127 54.840 -0.004 0.000 0.753 233 L CB -0.842 41.212 42.059 -0.007 0.000 0.890 233 L HN 0.443 nan 8.230 nan 0.000 0.432 234 N N -0.763 117.937 118.700 -0.001 0.000 2.166 234 N HA -0.157 4.582 4.740 -0.000 0.000 0.186 234 N C 1.822 177.333 175.510 0.002 0.000 1.019 234 N CA 0.960 54.011 53.050 0.002 0.000 0.856 234 N CB -0.283 38.204 38.487 0.000 0.000 0.993 234 N HN 0.531 nan 8.380 nan 0.000 0.426 235 A N 1.306 124.126 122.820 0.000 0.000 1.898 235 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 235 A C 2.148 179.734 177.584 0.003 0.000 1.181 235 A CA 0.953 52.990 52.037 0.001 0.000 0.620 235 A CB -0.612 18.387 19.000 -0.001 0.000 0.819 235 A HN 0.155 nan 8.150 nan 0.000 0.442 236 L N -0.970 120.255 121.223 0.003 0.000 2.056 236 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 236 L C 2.954 179.826 176.870 0.003 0.000 1.078 236 L CA 1.066 55.908 54.840 0.004 0.000 0.749 236 L CB -0.390 41.671 42.059 0.003 0.000 0.901 236 L HN 0.426 nan 8.230 nan 0.000 0.433 237 A N -0.569 122.254 122.820 0.006 0.000 2.067 237 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 237 A C 1.804 179.395 177.584 0.011 0.000 1.156 237 A CA 0.847 52.890 52.037 0.010 0.000 0.683 237 A CB -0.519 18.491 19.000 0.016 0.000 0.808 237 A HN 0.516 nan 8.150 nan 0.000 0.455 238 G N -0.360 108.445 108.800 0.009 0.000 2.179 238 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.257 238 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.257 238 G C 0.150 175.055 174.900 0.010 0.000 1.010 238 G CA 0.805 45.910 45.100 0.008 0.000 0.736 238 G HN 1.301 nan 8.290 nan 0.000 0.513 239 R N -2.305 118.201 120.500 0.011 0.000 2.716 239 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 239 R C -0.799 175.506 176.300 0.009 0.000 1.028 239 R CA -1.080 55.027 56.100 0.011 0.000 0.883 239 R CB 0.801 31.111 30.300 0.015 0.000 1.250 239 R HN -0.096 nan 8.270 nan 0.000 0.465 240 E N 1.123 121.329 120.200 0.009 0.000 2.346 240 E HA 0.118 4.468 4.350 -0.000 0.000 0.317 240 E C 0.600 177.205 176.600 0.008 0.000 1.404 240 E CA 0.206 56.610 56.400 0.007 0.000 1.534 240 E CB 0.813 30.516 29.700 0.005 0.000 1.309 240 E HN 0.657 nan 8.360 nan 0.000 0.499 241 A N 0.971 123.797 122.820 0.010 0.000 1.898 241 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 241 A C 1.293 178.882 177.584 0.008 0.000 1.181 241 A CA 1.274 53.318 52.037 0.012 0.000 0.620 241 A CB 0.219 19.229 19.000 0.015 0.000 0.819 241 A HN 0.374 nan 8.150 nan 0.000 0.442 242 A N -0.663 122.159 122.820 0.004 0.000 2.325 242 A HA 0.642 4.962 4.320 -0.000 0.000 0.333 242 A C -0.162 177.423 177.584 0.001 0.000 1.155 242 A CA -0.680 51.358 52.037 0.001 0.000 0.814 242 A CB 0.330 19.328 19.000 -0.003 0.000 1.206 242 A HN 0.323 nan 8.150 nan 0.000 0.482 243 I N 1.685 122.255 120.570 0.001 0.000 2.618 243 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 243 I C -0.484 175.631 176.117 -0.002 0.000 1.146 243 I CA 0.166 61.466 61.300 0.000 0.000 1.425 243 I CB 0.803 38.803 38.000 0.001 0.000 1.383 243 I HN 0.234 nan 8.210 nan 0.000 0.562 244 V N 5.578 125.490 119.914 -0.003 0.000 2.409 244 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 244 V C 0.156 176.247 176.094 -0.005 0.000 1.020 244 V CA -0.327 61.969 62.300 -0.005 0.000 0.848 244 V CB 1.683 33.502 31.823 -0.006 0.000 0.990 244 V HN 0.948 nan 8.190 nan 0.000 0.430 245 T N -0.325 114.225 114.554 -0.006 0.000 2.787 245 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 245 T C 0.284 174.979 174.700 -0.009 0.000 1.221 245 T CA -0.175 61.921 62.100 -0.007 0.000 1.006 245 T CB 1.888 70.753 68.868 -0.005 0.000 1.328 245 T HN 0.586 nan 8.240 nan 0.000 0.509 246 D N 0.120 120.515 120.400 -0.009 0.000 2.378 246 D HA 0.071 4.711 4.640 -0.000 0.000 0.227 246 D C 0.510 176.803 176.300 -0.011 0.000 1.012 246 D CA 0.055 54.048 54.000 -0.012 0.000 0.905 246 D CB -0.653 40.140 40.800 -0.012 0.000 0.895 246 D HN 0.674 nan 8.370 nan 0.000 0.532 247 I N 1.112 121.677 120.570 -0.008 0.000 2.396 247 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 247 I C 0.693 176.806 176.117 -0.006 0.000 1.056 247 I CA -0.975 60.321 61.300 -0.007 0.000 1.365 247 I CB 1.022 39.020 38.000 -0.004 0.000 1.407 247 I HN -0.043 nan 8.210 nan 0.000 0.509 248 A N 4.968 127.783 122.820 -0.007 0.000 2.511 248 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 248 A C 1.213 178.798 177.584 0.001 0.000 1.069 248 A CA 0.473 52.507 52.037 -0.006 0.000 0.763 248 A CB -0.188 18.807 19.000 -0.009 0.000 1.001 248 A HN 1.256 nan 8.150 nan 0.000 0.498 249 G N 2.097 110.900 108.800 0.005 0.000 2.149 249 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 249 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 249 G C 0.720 175.625 174.900 0.008 0.000 1.018 249 G CA 0.773 45.880 45.100 0.011 0.000 0.728 249 G HN 0.988 nan 8.290 nan 0.000 0.508 250 T N 0.561 115.117 114.554 0.004 0.000 2.668 250 T HA 0.020 4.370 4.350 -0.000 0.000 0.262 250 T C 1.590 176.292 174.700 0.004 0.000 1.045 250 T CA 1.825 63.927 62.100 0.003 0.000 1.152 250 T CB -0.115 68.753 68.868 -0.001 0.000 0.864 250 T HN 0.536 nan 8.240 nan 0.000 0.419 251 T N 1.961 116.517 114.554 0.003 0.000 2.832 251 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 251 T C 0.705 175.410 174.700 0.008 0.000 0.968 251 T CA -0.279 61.823 62.100 0.003 0.000 1.107 251 T CB 1.690 70.557 68.868 -0.001 0.000 0.916 251 T HN 0.161 nan 8.240 nan 0.000 0.517 252 R N 0.541 121.047 120.500 0.009 0.000 2.610 252 R HA 0.197 4.537 4.340 -0.000 0.000 0.171 252 R C 0.006 176.313 176.300 0.011 0.000 0.892 252 R CA -0.257 55.852 56.100 0.014 0.000 1.086 252 R CB 0.009 30.319 30.300 0.017 0.000 1.320 252 R HN 0.491 nan 8.270 nan 0.000 0.582 253 D N 1.770 122.175 120.400 0.008 0.000 2.472 253 D HA 0.002 4.641 4.640 -0.000 0.000 0.237 253 D C -0.213 176.085 176.300 -0.003 0.000 1.141 253 D CA 0.440 54.443 54.000 0.005 0.000 0.875 253 D CB 1.017 41.820 40.800 0.005 0.000 1.192 253 D HN -0.179 nan 8.370 nan 0.000 0.450 254 V N 3.798 123.707 119.914 -0.008 0.000 2.585 254 V HA 0.060 4.180 4.120 -0.000 0.000 0.296 254 V C 0.635 176.713 176.094 -0.027 0.000 1.035 254 V CA 0.002 62.289 62.300 -0.022 0.000 1.084 254 V CB 0.334 32.141 31.823 -0.027 0.000 0.953 254 V HN 0.240 nan 8.190 nan 0.000 0.483 255 L N 6.638 127.839 121.223 -0.037 0.000 2.329 255 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 255 L C -0.040 176.788 176.870 -0.071 0.000 1.014 255 L CA -0.657 54.162 54.840 -0.036 0.000 0.814 255 L CB 1.682 43.728 42.059 -0.020 0.000 1.257 255 L HN 0.563 nan 8.230 nan 0.000 0.424 256 R N 2.429 122.886 120.500 -0.071 0.000 2.480 256 R HA 0.532 4.872 4.340 -0.000 0.000 0.306 256 R C -1.173 175.127 176.300 -0.000 0.000 0.958 256 R CA -0.845 55.159 56.100 -0.159 0.000 0.861 256 R CB 2.515 32.635 30.300 -0.300 0.000 1.171 256 R HN 0.428 nan 8.270 nan 0.000 0.445 257 E N 2.141 122.358 120.200 0.028 0.000 2.218 257 E HA 0.118 4.468 4.350 -0.000 0.000 0.263 257 E C -1.287 175.476 176.600 0.272 0.000 0.879 257 E CA -0.794 55.687 56.400 0.135 0.000 0.762 257 E CB 1.900 31.637 29.700 0.060 0.000 1.166 257 E HN 0.459 nan 8.360 nan 0.000 0.415 258 H N 3.556 122.741 119.070 0.192 0.000 2.580 258 H HA 0.472 5.028 4.556 -0.000 0.000 0.322 258 H C -0.107 175.230 175.328 0.014 0.000 1.082 258 H CA -0.218 55.882 56.048 0.086 0.000 1.383 258 H CB 0.261 29.994 29.762 -0.050 0.000 1.450 258 H HN 0.562 nan 8.280 nan 0.000 0.505 259 I N 1.154 121.418 120.570 -0.511 0.000 3.264 259 I HA 0.527 4.697 4.170 -0.000 0.000 0.315 259 I C -1.179 174.553 176.117 -0.642 0.000 1.154 259 I CA -1.060 60.007 61.300 -0.389 0.000 0.962 259 I CB 2.797 40.720 38.000 -0.129 0.000 1.265 259 I HN 0.530 nan 8.210 nan 0.000 0.463 260 H N 2.439 121.381 119.070 -0.215 0.000 2.667 260 H HA 0.591 5.146 4.556 -0.000 0.000 0.353 260 H C -1.275 174.009 175.328 -0.072 0.000 1.072 260 H CA -0.529 55.438 56.048 -0.135 0.000 1.214 260 H CB 2.717 32.414 29.762 -0.108 0.000 1.600 260 H HN 0.447 nan 8.280 nan 0.000 0.527 261 I N 2.777 123.373 120.570 0.044 0.000 2.382 261 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 261 I C -0.358 175.781 176.117 0.038 0.000 1.007 261 I CA -0.636 60.682 61.300 0.030 0.000 1.142 261 I CB 1.275 39.279 38.000 0.006 0.000 1.289 261 I HN 0.572 nan 8.210 nan 0.000 0.453 262 D N 5.687 126.107 120.400 0.035 0.000 2.740 262 D HA -0.161 4.478 4.640 -0.000 0.000 0.231 262 D C 0.812 177.135 176.300 0.039 0.000 1.194 262 D CA 1.836 55.852 54.000 0.027 0.000 0.673 262 D CB -0.812 39.999 40.800 0.019 0.000 0.995 262 D HN 1.094 nan 8.370 nan 0.000 0.411 266 L N 0.408 121.529 121.223 -0.170 0.000 2.466 266 L HA 0.394 4.733 4.340 -0.000 0.000 0.258 266 L C -0.578 176.354 176.870 0.103 0.000 0.973 266 L CA -0.636 54.194 54.840 -0.017 0.000 0.826 266 L CB 2.801 44.840 42.059 -0.032 0.000 1.372 266 L HN 0.594 nan 8.230 nan 0.000 0.409 267 H N 3.631 122.723 119.070 0.037 0.000 2.597 267 H HA 0.406 4.962 4.556 -0.000 0.000 0.303 267 H C -0.747 174.590 175.328 0.015 0.000 1.057 267 H CA -0.965 55.115 56.048 0.053 0.000 1.261 267 H CB 1.057 30.846 29.762 0.045 0.000 1.397 267 H HN 0.210 nan 8.280 nan 0.000 0.461 268 I N 6.920 127.531 120.570 0.068 0.000 2.342 268 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 268 I C 0.090 176.147 176.117 -0.100 0.000 1.010 268 I CA -0.455 60.835 61.300 -0.016 0.000 1.308 268 I CB 0.828 38.828 38.000 0.001 0.000 1.400 268 I HN 0.514 nan 8.210 nan 0.000 0.488 269 I N 5.406 125.916 120.570 -0.099 0.000 2.410 269 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 269 I C -0.191 175.883 176.117 -0.071 0.000 1.009 269 I CA -0.356 60.869 61.300 -0.125 0.000 1.111 269 I CB 1.691 39.602 38.000 -0.149 0.000 1.262 269 I HN 0.419 nan 8.210 nan 0.000 0.443 270 D N 4.510 124.873 120.400 -0.062 0.000 2.163 270 D HA 0.660 5.300 4.640 -0.000 0.000 0.248 270 D C -0.493 175.784 176.300 -0.039 0.000 1.035 270 D CA -0.052 53.925 54.000 -0.039 0.000 0.872 270 D CB 1.426 42.209 40.800 -0.028 0.000 1.183 270 D HN 0.595 nan 8.370 nan 0.000 0.445 271 T N -0.500 114.034 114.554 -0.032 0.000 2.883 271 T HA 0.751 5.101 4.350 -0.000 0.000 0.296 271 T C -0.342 174.347 174.700 -0.018 0.000 1.117 271 T CA -0.980 61.100 62.100 -0.034 0.000 1.006 271 T CB 1.114 69.947 68.868 -0.060 0.000 1.191 271 T HN 0.435 nan 8.240 nan 0.000 0.508 272 A N 0.942 123.756 122.820 -0.009 0.000 2.520 272 A HA 0.592 4.912 4.320 -0.000 0.000 0.245 272 A C 1.119 178.714 177.584 0.019 0.000 1.072 272 A CA 0.016 52.059 52.037 0.010 0.000 0.761 272 A CB -0.833 18.182 19.000 0.025 0.000 1.004 272 A HN 1.467 nan 8.150 nan 0.000 0.499 273 G N 1.434 110.251 108.800 0.028 0.000 2.321 273 G HA2 0.365 4.324 3.960 -0.000 0.000 0.237 273 G HA3 0.365 4.324 3.960 -0.000 0.000 0.237 273 G C -0.024 174.933 174.900 0.096 0.000 1.282 273 G CA -0.393 44.737 45.100 0.051 0.000 0.886 273 G HN 0.758 nan 8.290 nan 0.000 0.528 274 L N 3.115 124.442 121.223 0.174 0.000 2.278 274 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 274 L C 0.918 177.948 176.870 0.266 0.000 1.072 274 L CA -0.405 54.618 54.840 0.305 0.000 0.819 274 L CB 0.245 42.627 42.059 0.539 0.000 1.176 274 L HN 0.834 nan 8.230 nan 0.000 0.435 275 R N 1.424 122.047 120.500 0.205 0.000 2.762 275 R HA 0.395 4.735 4.340 -0.000 0.000 0.271 275 R C -1.025 175.357 176.300 0.137 0.000 1.038 275 R CA -1.022 55.154 56.100 0.128 0.000 0.906 275 R CB 1.289 31.617 30.300 0.046 0.000 1.259 275 R HN 0.265 nan 8.270 nan 0.000 0.457 276 E N 0.872 121.129 120.200 0.095 0.000 1.865 276 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 276 E C -0.849 175.786 176.600 0.058 0.000 1.177 276 E CA -0.149 56.300 56.400 0.081 0.000 0.932 276 E CB 0.992 30.730 29.700 0.064 0.000 1.066 276 E HN 0.523 nan 8.360 nan 0.000 0.405 277 A N 2.463 125.321 122.820 0.063 0.000 2.327 277 A HA 0.211 4.530 4.320 -0.000 0.000 0.283 277 A C 1.179 178.786 177.584 0.038 0.000 1.127 277 A CA -0.239 51.826 52.037 0.047 0.000 0.810 277 A CB 0.868 19.899 19.000 0.051 0.000 1.066 277 A HN 0.649 nan 8.150 nan 0.000 0.492 278 S N 0.898 116.615 115.700 0.028 0.000 2.446 278 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 278 S C 0.577 175.191 174.600 0.023 0.000 1.016 278 S CA 0.693 58.907 58.200 0.023 0.000 0.943 278 S CB -0.243 62.967 63.200 0.017 0.000 0.786 278 S HN 0.792 nan 8.310 nan 0.000 0.508 279 D N 2.016 122.430 120.400 0.023 0.000 2.348 279 D HA 0.047 4.687 4.640 -0.000 0.000 0.253 279 D C 0.925 177.240 176.300 0.025 0.000 1.161 279 D CA 0.044 54.057 54.000 0.021 0.000 0.876 279 D CB 1.195 42.007 40.800 0.019 0.000 1.160 279 D HN 0.478 nan 8.370 nan 0.000 0.459 280 E N 2.684 122.897 120.200 0.022 0.000 2.085 280 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 280 E C 1.555 178.171 176.600 0.026 0.000 0.994 280 E CA 1.038 57.452 56.400 0.024 0.000 0.801 280 E CB 0.274 29.985 29.700 0.019 0.000 0.743 280 E HN 0.395 nan 8.360 nan 0.000 0.453 281 V N 1.149 121.077 119.914 0.023 0.000 2.453 281 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 281 V C 2.375 178.486 176.094 0.029 0.000 1.048 281 V CA 2.021 64.335 62.300 0.024 0.000 1.049 281 V CB -0.487 31.347 31.823 0.019 0.000 0.672 281 V HN 0.361 nan 8.190 nan 0.000 0.457 282 E N 0.289 120.507 120.200 0.030 0.000 2.106 282 E HA -0.212 4.137 4.350 -0.000 0.000 0.192 282 E C 2.459 179.089 176.600 0.050 0.000 0.984 282 E CA 0.991 57.412 56.400 0.036 0.000 0.806 282 E CB 0.001 29.721 29.700 0.034 0.000 0.750 282 E HN 0.518 nan 8.360 nan 0.000 0.458 283 R N 0.143 120.673 120.500 0.050 0.000 2.091 283 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 283 R C 2.483 178.822 176.300 0.066 0.000 1.136 283 R CA 1.574 57.711 56.100 0.062 0.000 0.959 283 R CB -0.369 29.962 30.300 0.052 0.000 0.856 283 R HN 0.298 nan 8.270 nan 0.000 0.437 284 I N -0.016 120.585 120.570 0.051 0.000 2.226 284 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 284 I C 2.586 178.735 176.117 0.054 0.000 1.100 284 I CA 1.445 62.775 61.300 0.049 0.000 1.374 284 I CB -0.661 37.360 38.000 0.036 0.000 1.057 284 I HN 0.305 nan 8.210 nan 0.000 0.413 285 G N 1.172 110.000 108.800 0.047 0.000 2.440 285 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 285 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 285 G C 1.706 176.640 174.900 0.056 0.000 1.154 285 G CA 0.704 45.828 45.100 0.041 0.000 0.767 285 G HN 0.324 nan 8.290 nan 0.000 0.552 286 I N 0.454 121.074 120.570 0.082 0.000 2.226 286 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 286 I C 2.764 178.995 176.117 0.190 0.000 1.100 286 I CA 1.206 62.583 61.300 0.128 0.000 1.374 286 I CB -0.259 37.839 38.000 0.162 0.000 1.057 286 I HN 0.249 nan 8.210 nan 0.000 0.413 287 E N 0.638 120.937 120.200 0.165 0.000 2.070 287 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 287 E C 2.341 179.029 176.600 0.146 0.000 1.004 287 E CA 1.259 57.760 56.400 0.168 0.000 0.805 287 E CB -0.136 29.626 29.700 0.103 0.000 0.744 287 E HN 0.425 nan 8.360 nan 0.000 0.451 288 R N 0.273 120.827 120.500 0.089 0.000 2.120 288 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 288 R C 2.368 178.692 176.300 0.040 0.000 1.123 288 R CA 0.932 57.067 56.100 0.058 0.000 0.975 288 R CB -0.275 30.046 30.300 0.034 0.000 0.866 288 R HN 0.123 nan 8.270 nan 0.000 0.446 289 A N 0.468 123.299 122.820 0.019 0.000 1.877 289 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 289 A C 1.766 179.271 177.584 -0.132 0.000 1.186 289 A CA 1.141 53.130 52.037 -0.080 0.000 0.620 289 A CB -0.884 18.039 19.000 -0.128 0.000 0.822 289 A HN 0.459 nan 8.150 nan 0.000 0.443 290 W N -0.202 121.100 121.300 0.004 0.000 2.374 290 W HA -0.146 4.514 4.660 0.001 0.000 0.288 290 W C 2.628 179.120 176.519 -0.045 0.000 1.218 290 W CA 1.379 58.702 57.345 -0.036 0.000 1.245 290 W CB -0.069 29.363 29.460 -0.045 0.000 1.126 290 W HN 0.509 nan 8.180 nan 0.000 0.545 291 Q N 0.575 120.484 119.800 0.181 0.000 2.124 291 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 291 Q C 1.919 177.947 176.000 0.047 0.000 0.977 291 Q CA 1.462 57.322 55.803 0.096 0.000 0.850 291 Q CB -0.073 28.706 28.738 0.068 0.000 0.901 291 Q HN 0.187 nan 8.270 nan 0.000 0.429 292 E N 0.559 120.766 120.200 0.012 0.000 2.072 292 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 292 E C 2.079 178.662 176.600 -0.029 0.000 0.985 292 E CA 0.883 57.271 56.400 -0.020 0.000 0.801 292 E CB -0.273 29.398 29.700 -0.047 0.000 0.750 292 E HN 0.469 nan 8.360 nan 0.000 0.452 293 I N 1.422 121.958 120.570 -0.057 0.000 2.127 293 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 293 I C 2.247 178.359 176.117 -0.009 0.000 1.075 293 I CA 1.362 62.614 61.300 -0.081 0.000 1.334 293 I CB -0.319 37.540 38.000 -0.236 0.000 1.040 293 I HN 0.097 nan 8.210 nan 0.000 0.405 294 E N 0.231 120.462 120.200 0.053 0.000 2.187 294 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 294 E C 1.649 178.257 176.600 0.014 0.000 1.004 294 E CA 1.021 57.446 56.400 0.043 0.000 0.813 294 E CB -0.075 29.659 29.700 0.057 0.000 0.736 294 E HN 0.525 nan 8.360 nan 0.000 0.468 295 Q N -0.715 119.091 119.800 0.011 0.000 2.247 295 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 295 Q C 0.103 176.106 176.000 0.004 0.000 0.872 295 Q CA 0.013 55.821 55.803 0.007 0.000 0.951 295 Q CB 0.922 29.667 28.738 0.011 0.000 1.099 295 Q HN 0.105 nan 8.270 nan 0.000 0.501 296 A N 1.110 123.928 122.820 -0.004 0.000 2.425 296 A HA 0.086 4.406 4.320 -0.000 0.000 0.242 296 A C 0.636 178.222 177.584 0.003 0.000 1.077 296 A CA -0.081 51.955 52.037 -0.003 0.000 0.781 296 A CB 0.414 19.407 19.000 -0.012 0.000 1.020 296 A HN 0.035 nan 8.150 nan 0.000 0.494 297 D N -0.342 120.064 120.400 0.009 0.000 2.240 297 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 297 D C 0.817 177.123 176.300 0.011 0.000 0.963 297 D CA 1.033 55.038 54.000 0.009 0.000 0.863 297 D CB 0.294 41.101 40.800 0.011 0.000 0.973 297 D HN 0.579 nan 8.370 nan 0.000 0.501 298 R N 0.095 120.602 120.500 0.013 0.000 2.707 298 R HA 0.444 4.784 4.340 -0.000 0.000 0.272 298 R C -1.914 174.405 176.300 0.031 0.000 1.011 298 R CA -0.518 55.597 56.100 0.025 0.000 0.893 298 R CB 2.079 32.393 30.300 0.023 0.000 1.233 298 R HN -0.275 nan 8.270 nan 0.000 0.464 299 V N 4.846 124.790 119.914 0.051 0.000 2.459 299 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 299 V C -0.197 175.971 176.094 0.123 0.000 1.029 299 V CA -0.796 61.546 62.300 0.071 0.000 0.874 299 V CB 1.678 33.538 31.823 0.060 0.000 0.985 299 V HN 0.596 nan 8.190 nan 0.000 0.438 300 L N 5.604 126.899 121.223 0.119 0.000 2.259 300 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 300 L C -0.157 176.826 176.870 0.189 0.000 1.051 300 L CA -0.111 54.809 54.840 0.134 0.000 0.824 300 L CB 0.452 42.561 42.059 0.083 0.000 1.206 300 L HN 0.534 nan 8.230 nan 0.000 0.429 304 D N 2.969 123.265 120.400 -0.174 0.000 2.344 304 D HA 0.295 4.934 4.640 -0.000 0.000 0.253 304 D C 1.352 177.588 176.300 -0.107 0.000 1.255 304 D CA 0.851 54.780 54.000 -0.118 0.000 0.894 304 D CB 1.773 42.516 40.800 -0.095 0.000 1.067 304 D HN 0.754 nan 8.370 nan 0.000 0.492 305 G N 2.658 111.402 108.800 -0.094 0.000 2.470 305 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.220 305 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.220 305 G C 1.431 176.295 174.900 -0.061 0.000 1.121 305 G CA 1.293 46.346 45.100 -0.078 0.000 0.766 305 G HN 0.601 nan 8.290 nan 0.000 0.553 306 T N -1.546 112.973 114.554 -0.057 0.000 3.035 306 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 306 T C 2.235 176.906 174.700 -0.048 0.000 1.109 306 T CA 1.910 63.982 62.100 -0.047 0.000 1.119 306 T CB -0.341 68.502 68.868 -0.042 0.000 0.900 306 T HN 0.330 nan 8.240 nan 0.000 0.503 307 T N -2.185 112.334 114.554 -0.059 0.000 3.044 307 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 307 T C 0.634 175.300 174.700 -0.057 0.000 1.081 307 T CA 0.263 62.327 62.100 -0.060 0.000 1.040 307 T CB 0.227 69.051 68.868 -0.074 0.000 0.962 307 T HN 0.400 nan 8.240 nan 0.000 0.506 308 T N -0.105 114.415 114.554 -0.057 0.000 2.942 308 T HA 0.302 4.651 4.350 -0.000 0.000 0.327 308 T C -1.000 173.676 174.700 -0.040 0.000 1.360 308 T CA -0.609 61.463 62.100 -0.046 0.000 1.055 308 T CB 1.860 70.700 68.868 -0.047 0.000 1.261 308 T HN -0.032 nan 8.240 nan 0.000 0.485 309 D N 1.672 122.056 120.400 -0.026 0.000 2.360 309 D HA 0.227 4.867 4.640 -0.000 0.000 0.210 309 D C 0.959 177.252 176.300 -0.012 0.000 1.047 309 D CA 0.097 54.085 54.000 -0.021 0.000 0.854 309 D CB 0.544 41.335 40.800 -0.015 0.000 0.936 309 D HN 0.725 nan 8.370 nan 0.000 0.514 310 A N 1.047 123.863 122.820 -0.006 0.000 2.511 310 A HA 0.163 4.483 4.320 -0.000 0.000 0.242 310 A C 1.447 179.035 177.584 0.006 0.000 1.069 310 A CA 0.032 52.076 52.037 0.011 0.000 0.763 310 A CB 0.591 19.607 19.000 0.027 0.000 1.001 310 A HN 0.089 nan 8.150 nan 0.000 0.498 311 V N -0.621 119.306 119.914 0.020 0.000 3.212 311 V HA 0.154 4.274 4.120 -0.000 0.000 0.244 311 V C 0.640 176.768 176.094 0.057 0.000 1.151 311 V CA 0.749 63.060 62.300 0.019 0.000 1.119 311 V CB -0.520 31.312 31.823 0.015 0.000 0.838 311 V HN 0.730 nan 8.190 nan 0.000 0.470 312 D N 3.046 123.496 120.400 0.083 0.000 2.343 312 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 312 D C -1.338 175.061 176.300 0.164 0.000 1.187 312 D CA -1.963 52.114 54.000 0.128 0.000 0.875 312 D CB 1.992 42.862 40.800 0.116 0.000 1.136 312 D HN 0.195 nan 8.370 nan 0.000 0.469 313 P HA -0.157 nan 4.420 nan 0.000 0.219 313 P C 0.958 178.419 177.300 0.268 0.000 1.146 313 P CA 0.859 64.153 63.100 0.324 0.000 0.808 313 P CB 0.182 32.077 31.700 0.324 0.000 0.779 314 A N 1.095 124.035 122.820 0.200 0.000 1.972 314 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 314 A C 2.178 179.860 177.584 0.162 0.000 1.169 314 A CA 1.626 53.763 52.037 0.167 0.000 0.635 314 A CB -1.006 18.077 19.000 0.138 0.000 0.810 314 A HN 0.386 nan 8.150 nan 0.000 0.446 315 E N -0.262 120.028 120.200 0.150 0.000 2.170 315 E HA -0.012 4.337 4.350 -0.000 0.000 0.191 315 E C 1.725 178.414 176.600 0.149 0.000 0.981 315 E CA 0.871 57.346 56.400 0.126 0.000 0.830 315 E CB -0.362 29.392 29.700 0.089 0.000 0.775 315 E HN 0.636 nan 8.360 nan 0.000 0.470 316 I N -0.530 120.160 120.570 0.199 0.000 2.193 316 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 316 I C 0.670 176.993 176.117 0.343 0.000 1.084 316 I CA 0.672 62.105 61.300 0.222 0.000 1.365 316 I CB 0.193 38.335 38.000 0.238 0.000 1.064 316 I HN 0.201 nan 8.210 nan 0.000 0.410 317 W N 2.408 123.825 121.300 0.195 0.000 1.824 317 W HA 0.278 4.937 4.660 -0.001 0.000 0.304 317 W C -2.453 174.158 176.519 0.153 0.000 1.021 317 W CA -2.452 54.998 57.345 0.175 0.000 1.088 317 W CB 0.214 29.803 29.460 0.215 0.000 1.089 317 W HN -0.143 nan 8.180 nan 0.000 0.296 318 P HA -0.209 nan 4.420 nan 0.000 0.218 318 P C 0.952 178.279 177.300 0.044 0.000 1.148 318 P CA 1.964 65.161 63.100 0.163 0.000 0.822 318 P CB 0.599 32.385 31.700 0.144 0.000 0.784 319 E N -0.596 119.633 120.200 0.050 0.000 2.077 319 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 319 E C 1.864 178.272 176.600 -0.320 0.000 0.989 319 E CA 0.892 57.235 56.400 -0.095 0.000 0.800 319 E CB -1.179 28.549 29.700 0.046 0.000 0.746 319 E HN 0.229 nan 8.360 nan 0.000 0.452 320 F N 1.085 120.522 119.950 -0.854 0.000 2.043 320 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 320 F C 1.851 177.402 175.800 -0.414 0.000 1.121 320 F CA 1.406 58.917 58.000 -0.815 0.000 1.199 320 F CB -0.068 38.108 39.000 -1.372 0.000 0.968 320 F HN -0.042 nan 8.300 nan 0.000 0.478 321 I N 0.896 121.331 120.570 -0.224 0.000 2.163 321 I HA -0.292 3.877 4.170 -0.000 0.000 0.243 321 I C 2.771 178.776 176.117 -0.187 0.000 1.085 321 I CA 1.586 62.769 61.300 -0.195 0.000 1.347 321 I CB -2.178 35.796 38.000 -0.043 0.000 1.044 321 I HN 0.291 nan 8.210 nan 0.000 0.408 322 A N 0.485 123.218 122.820 -0.144 0.000 2.019 322 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 322 A C 2.501 179.980 177.584 -0.176 0.000 1.164 322 A CA 1.593 53.558 52.037 -0.120 0.000 0.644 322 A CB -0.687 18.261 19.000 -0.086 0.000 0.805 322 A HN 0.388 nan 8.150 nan 0.000 0.449 323 R N -0.584 119.756 120.500 -0.266 0.000 2.193 323 R HA 0.132 4.472 4.340 -0.000 0.000 0.213 323 R C 0.009 176.162 176.300 -0.244 0.000 1.055 323 R CA -0.064 55.837 56.100 -0.333 0.000 0.995 323 R CB -0.370 29.567 30.300 -0.605 0.000 0.893 323 R HN 0.485 nan 8.270 nan 0.000 0.459 324 L N 2.750 123.841 121.223 -0.220 0.000 2.485 324 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 324 L C -1.851 174.959 176.870 -0.100 0.000 1.207 324 L CA -1.736 53.010 54.840 -0.157 0.000 0.855 324 L CB -0.028 41.899 42.059 -0.220 0.000 1.114 324 L HN 0.018 nan 8.230 nan 0.000 0.485 325 P HA -0.040 nan 4.420 nan 0.000 0.265 325 P C 0.277 177.555 177.300 -0.037 0.000 1.187 325 P CA 0.130 63.202 63.100 -0.046 0.000 0.766 325 P CB 0.788 32.471 31.700 -0.028 0.000 0.820 326 A N 3.802 126.603 122.820 -0.031 0.000 1.881 326 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 326 A C 1.815 179.395 177.584 -0.007 0.000 1.215 326 A CA 1.946 53.971 52.037 -0.020 0.000 0.648 326 A CB -0.904 18.085 19.000 -0.018 0.000 0.832 326 A HN 0.395 nan 8.150 nan 0.000 0.455 327 K N -1.075 119.322 120.400 -0.005 0.000 2.486 327 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 327 K C 0.200 176.808 176.600 0.013 0.000 1.033 327 K CA -0.211 56.079 56.287 0.004 0.000 1.004 327 K CB -0.681 31.820 32.500 0.003 0.000 0.798 327 K HN 0.424 nan 8.250 nan 0.000 0.495 328 L N 2.581 123.809 121.223 0.008 0.000 2.433 328 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 328 L C -2.357 174.536 176.870 0.038 0.000 1.128 328 L CA -1.705 53.141 54.840 0.011 0.000 0.875 328 L CB 0.067 42.120 42.059 -0.011 0.000 1.171 328 L HN -0.044 nan 8.230 nan 0.000 0.463 329 P HA 0.239 nan 4.420 nan 0.000 0.271 329 P C -0.799 176.564 177.300 0.104 0.000 1.216 329 P CA -0.063 63.092 63.100 0.090 0.000 0.776 329 P CB 0.739 32.484 31.700 0.075 0.000 0.881 330 I N 1.137 121.803 120.570 0.159 0.000 2.509 330 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 330 I C -1.065 175.167 176.117 0.192 0.000 1.020 330 I CA -0.492 60.895 61.300 0.145 0.000 1.088 330 I CB 2.012 40.054 38.000 0.069 0.000 1.267 330 I HN 0.162 nan 8.210 nan 0.000 0.430 331 T N 6.591 121.261 114.554 0.193 0.000 2.770 331 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 331 T C -0.338 174.450 174.700 0.146 0.000 0.988 331 T CA -0.332 61.884 62.100 0.193 0.000 0.957 331 T CB 1.465 70.493 68.868 0.268 0.000 0.930 331 T HN 0.338 nan 8.240 nan 0.000 0.443 332 V N 4.630 124.607 119.914 0.105 0.000 2.455 332 V HA 0.257 4.377 4.120 -0.000 0.000 0.273 332 V C 0.135 176.212 176.094 -0.029 0.000 1.045 332 V CA -0.476 61.855 62.300 0.052 0.000 0.976 332 V CB 0.950 32.802 31.823 0.049 0.000 0.993 332 V HN 0.667 nan 8.190 nan 0.000 0.475 333 V N 6.482 126.345 119.914 -0.085 0.000 2.334 333 V HA 0.415 4.535 4.120 -0.000 0.000 0.281 333 V C 0.324 176.332 176.094 -0.144 0.000 1.016 333 V CA -0.768 61.480 62.300 -0.087 0.000 0.832 333 V CB 1.308 33.101 31.823 -0.050 0.000 0.999 333 V HN 0.780 nan 8.190 nan 0.000 0.439 334 R N 3.448 123.879 120.500 -0.114 0.000 2.296 334 R HA 0.278 4.618 4.340 -0.000 0.000 0.327 334 R C -0.025 176.221 176.300 -0.090 0.000 1.137 334 R CA -0.337 55.692 56.100 -0.118 0.000 1.020 334 R CB 0.327 30.571 30.300 -0.093 0.000 1.110 334 R HN 0.675 nan 8.270 nan 0.000 0.499 335 N N 1.487 120.127 118.700 -0.099 0.000 2.408 335 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 335 N C -0.329 175.143 175.510 -0.063 0.000 1.242 335 N CA -0.042 52.965 53.050 -0.073 0.000 0.959 335 N CB 0.562 39.006 38.487 -0.072 0.000 1.201 335 N HN 0.386 nan 8.380 nan 0.000 0.511 336 K N -0.871 119.500 120.400 -0.048 0.000 3.251 336 K HA -0.194 4.126 4.320 -0.000 0.000 0.282 336 K C 0.415 176.992 176.600 -0.037 0.000 1.201 336 K CA 0.575 56.838 56.287 -0.041 0.000 0.827 336 K CB -2.105 30.368 32.500 -0.044 0.000 1.286 336 K HN 0.521 nan 8.250 nan 0.000 0.503 337 A N 1.674 124.472 122.820 -0.035 0.000 2.076 337 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 337 A C 1.983 179.553 177.584 -0.024 0.000 1.160 337 A CA 1.913 53.932 52.037 -0.030 0.000 0.653 337 A CB -0.292 18.691 19.000 -0.028 0.000 0.801 337 A HN 0.635 nan 8.150 nan 0.000 0.455 338 D N 0.051 120.437 120.400 -0.023 0.000 2.218 338 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 338 D C 1.571 177.859 176.300 -0.019 0.000 0.976 338 D CA 1.041 55.030 54.000 -0.019 0.000 0.853 338 D CB -0.293 40.497 40.800 -0.017 0.000 0.939 338 D HN 0.399 nan 8.370 nan 0.000 0.481 339 I N 1.461 122.018 120.570 -0.022 0.000 2.556 339 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 339 I C 2.633 178.736 176.117 -0.022 0.000 1.105 339 I CA 1.393 62.680 61.300 -0.022 0.000 1.436 339 I CB -1.349 36.636 38.000 -0.025 0.000 1.139 339 I HN 0.172 nan 8.210 nan 0.000 0.438 340 T N -1.276 113.263 114.554 -0.025 0.000 2.995 340 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 340 T C 1.705 176.393 174.700 -0.021 0.000 1.091 340 T CA 0.931 63.016 62.100 -0.025 0.000 1.128 340 T CB -0.315 68.535 68.868 -0.030 0.000 0.891 340 T HN 0.488 nan 8.240 nan 0.000 0.492 341 G N 1.431 110.219 108.800 -0.020 0.000 2.168 341 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 341 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 341 G C -0.170 174.720 174.900 -0.017 0.000 0.977 341 G CA 0.241 45.331 45.100 -0.017 0.000 0.659 341 G HN 0.703 nan 8.290 nan 0.000 0.533 342 E N 1.077 121.265 120.200 -0.020 0.000 2.481 342 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 342 E C 0.610 177.199 176.600 -0.018 0.000 0.992 342 E CA 0.723 57.111 56.400 -0.020 0.000 0.938 342 E CB 0.303 29.988 29.700 -0.026 0.000 0.933 342 E HN 0.244 nan 8.360 nan 0.000 0.453 343 T N 3.787 118.331 114.554 -0.016 0.000 2.888 343 T HA 0.109 4.458 4.350 -0.000 0.000 0.301 343 T C 0.489 175.179 174.700 -0.017 0.000 1.001 343 T CA -0.281 61.811 62.100 -0.014 0.000 1.147 343 T CB 0.144 69.005 68.868 -0.012 0.000 0.931 343 T HN 0.225 nan 8.240 nan 0.000 0.541 344 L N 2.996 124.210 121.223 -0.015 0.000 2.439 344 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 344 L C 1.174 178.034 176.870 -0.016 0.000 1.179 344 L CA 0.071 54.901 54.840 -0.017 0.000 0.828 344 L CB 0.150 42.202 42.059 -0.013 0.000 1.106 344 L HN 0.965 nan 8.230 nan 0.000 0.467 348 E N 0.150 120.352 120.200 0.003 0.000 2.343 348 E HA 0.626 4.975 4.350 -0.000 0.000 0.278 348 E C -2.156 174.467 176.600 0.039 0.000 0.910 348 E CA -0.614 55.799 56.400 0.022 0.000 0.757 348 E CB 2.213 31.921 29.700 0.013 0.000 1.218 348 E HN 0.452 nan 8.360 nan 0.000 0.435 349 V N 4.884 124.843 119.914 0.075 0.000 2.524 349 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 349 V C -0.483 175.677 176.094 0.109 0.000 1.035 349 V CA -0.231 62.123 62.300 0.090 0.000 0.867 349 V CB 1.383 33.267 31.823 0.102 0.000 1.004 349 V HN 0.940 nan 8.190 nan 0.000 0.426 350 N N 4.902 123.632 118.700 0.050 0.000 2.716 350 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 350 N C 1.004 176.425 175.510 -0.148 0.000 1.033 350 N CA 1.980 55.028 53.050 -0.003 0.000 0.727 350 N CB -1.047 37.478 38.487 0.063 0.000 0.950 350 N HN 1.999 nan 8.380 nan 0.000 0.541 351 G N -2.187 106.546 108.800 -0.111 0.000 2.241 351 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.244 351 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.244 351 G C -0.027 174.773 174.900 -0.166 0.000 0.998 351 G CA 0.425 45.427 45.100 -0.163 0.000 0.621 351 G HN 0.765 nan 8.290 nan 0.000 0.519 352 H N 1.182 120.283 119.070 0.052 0.000 2.548 352 H HA 0.634 5.189 4.556 -0.000 0.000 0.331 352 H C 0.851 176.205 175.328 0.042 0.000 1.093 352 H CA -0.110 55.977 56.048 0.065 0.000 1.367 352 H CB 1.434 31.251 29.762 0.091 0.000 1.455 352 H HN 0.589 nan 8.280 nan 0.000 0.519 353 A N 3.097 126.012 122.820 0.158 0.000 2.540 353 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 353 A C -0.490 177.102 177.584 0.014 0.000 1.061 353 A CA -0.006 52.044 52.037 0.022 0.000 0.758 353 A CB -0.147 18.800 19.000 -0.088 0.000 0.991 353 A HN 0.531 nan 8.150 nan 0.000 0.502 354 L N 3.634 124.832 121.223 -0.041 0.000 2.404 354 L HA 0.736 5.075 4.340 -0.000 0.000 0.272 354 L C -0.846 175.980 176.870 -0.074 0.000 0.980 354 L CA -0.305 54.517 54.840 -0.031 0.000 0.836 354 L CB 1.417 43.479 42.059 0.004 0.000 1.238 354 L HN 0.695 nan 8.230 nan 0.000 0.408 355 I N 4.403 124.927 120.570 -0.076 0.000 2.509 355 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 355 I C -0.871 175.213 176.117 -0.054 0.000 1.020 355 I CA -0.650 60.605 61.300 -0.074 0.000 1.088 355 I CB 1.283 39.235 38.000 -0.080 0.000 1.267 355 I HN 0.702 nan 8.210 nan 0.000 0.430 356 R N 7.276 127.749 120.500 -0.045 0.000 2.338 356 R HA 0.714 5.054 4.340 -0.000 0.000 0.317 356 R C -1.331 174.949 176.300 -0.033 0.000 0.968 356 R CA -0.512 55.563 56.100 -0.041 0.000 0.849 356 R CB 1.538 31.817 30.300 -0.035 0.000 1.128 356 R HN 0.548 nan 8.270 nan 0.000 0.448 357 L N -1.290 119.913 121.223 -0.034 0.000 2.801 357 L HA 0.671 5.011 4.340 -0.000 0.000 0.264 357 L C -0.819 176.035 176.870 -0.027 0.000 1.086 357 L CA -0.789 54.036 54.840 -0.025 0.000 0.920 357 L CB 1.836 43.883 42.059 -0.019 0.000 1.529 357 L HN 0.356 nan 8.230 nan 0.000 0.399 358 S N -0.679 115.008 115.700 -0.021 0.000 2.707 358 S HA 0.750 5.220 4.470 -0.000 0.000 0.312 358 S C 0.722 175.312 174.600 -0.018 0.000 1.116 358 S CA 0.006 58.192 58.200 -0.022 0.000 1.078 358 S CB 1.250 64.439 63.200 -0.019 0.000 0.997 358 S HN 1.204 nan 8.310 nan 0.000 0.477 359 A N 5.145 127.952 122.820 -0.020 0.000 1.933 359 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 359 A C 2.081 179.658 177.584 -0.013 0.000 1.175 359 A CA 1.410 53.438 52.037 -0.016 0.000 0.628 359 A CB -0.441 18.549 19.000 -0.018 0.000 0.814 359 A HN 0.853 nan 8.150 nan 0.000 0.444 360 R N -0.511 119.979 120.500 -0.015 0.000 2.075 360 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 360 R C 2.201 178.495 176.300 -0.010 0.000 1.126 360 R CA 1.994 58.086 56.100 -0.013 0.000 0.963 360 R CB -0.279 30.012 30.300 -0.015 0.000 0.858 360 R HN 0.657 nan 8.270 nan 0.000 0.435 361 T N -4.262 110.285 114.554 -0.011 0.000 3.065 361 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 361 T C 1.354 176.050 174.700 -0.007 0.000 1.099 361 T CA 0.567 62.661 62.100 -0.009 0.000 1.063 361 T CB 0.750 69.612 68.868 -0.009 0.000 0.948 361 T HN 0.413 nan 8.240 nan 0.000 0.506 362 G N 1.483 110.279 108.800 -0.007 0.000 2.205 362 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 362 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 362 G C -0.167 174.731 174.900 -0.004 0.000 0.980 362 G CA 0.120 45.218 45.100 -0.004 0.000 0.632 362 G HN 0.678 nan 8.290 nan 0.000 0.533 363 E N 0.152 120.348 120.200 -0.006 0.000 2.417 363 E HA 0.389 4.739 4.350 -0.000 0.000 0.261 363 E C 1.415 178.011 176.600 -0.007 0.000 1.000 363 E CA 0.792 57.188 56.400 -0.006 0.000 0.919 363 E CB 0.359 30.054 29.700 -0.009 0.000 0.955 363 E HN 1.365 nan 8.360 nan 0.000 0.455 364 G N 1.965 110.763 108.800 -0.004 0.000 2.199 364 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 364 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 364 G C 0.992 175.893 174.900 0.002 0.000 0.982 364 G CA 0.267 45.365 45.100 -0.004 0.000 0.632 364 G HN 0.437 nan 8.290 nan 0.000 0.529 365 V N 0.898 120.814 119.914 0.004 0.000 2.515 365 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 365 V C 2.511 178.616 176.094 0.018 0.000 1.058 365 V CA 2.498 64.804 62.300 0.010 0.000 1.064 365 V CB -0.341 31.486 31.823 0.006 0.000 0.675 365 V HN 0.385 nan 8.190 nan 0.000 0.461 366 D N 0.170 120.579 120.400 0.015 0.000 2.144 366 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 366 D C 2.168 178.486 176.300 0.029 0.000 0.978 366 D CA 1.069 55.081 54.000 0.019 0.000 0.833 366 D CB -0.220 40.588 40.800 0.014 0.000 0.961 366 D HN 0.319 nan 8.370 nan 0.000 0.470 367 V N 1.025 120.954 119.914 0.026 0.000 2.332 367 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 367 V C 2.470 178.603 176.094 0.066 0.000 1.055 367 V CA 1.125 63.445 62.300 0.034 0.000 1.038 367 V CB -0.504 31.326 31.823 0.012 0.000 0.651 367 V HN 0.161 nan 8.190 nan 0.000 0.450 368 L N 0.426 121.686 121.223 0.061 0.000 2.012 368 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 368 L C 2.635 179.569 176.870 0.106 0.000 1.073 368 L CA 1.940 56.842 54.840 0.104 0.000 0.748 368 L CB -0.691 41.410 42.059 0.071 0.000 0.891 368 L HN 0.190 nan 8.230 nan 0.000 0.431 369 R N -0.333 120.203 120.500 0.060 0.000 2.083 369 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 369 R C 2.120 178.445 176.300 0.042 0.000 1.137 369 R CA 2.048 58.172 56.100 0.039 0.000 0.951 369 R CB -0.798 29.517 30.300 0.025 0.000 0.851 369 R HN 0.593 nan 8.270 nan 0.000 0.434 370 N N -0.479 118.255 118.700 0.057 0.000 2.120 370 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 370 N C 1.840 177.400 175.510 0.083 0.000 1.024 370 N CA 1.141 54.226 53.050 0.058 0.000 0.852 370 N CB -0.193 38.327 38.487 0.055 0.000 1.003 370 N HN 0.294 nan 8.380 nan 0.000 0.424 371 H N 1.297 120.375 119.070 0.014 0.000 2.353 371 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 371 H C 1.933 177.273 175.328 0.019 0.000 1.090 371 H CA 1.363 57.422 56.048 0.018 0.000 1.327 371 H CB -0.359 29.416 29.762 0.020 0.000 1.383 371 H HN 0.127 nan 8.280 nan 0.000 0.508 372 L N -0.181 120.948 121.223 -0.156 0.000 2.017 372 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 372 L C 2.616 179.408 176.870 -0.130 0.000 1.073 372 L CA 1.774 56.492 54.840 -0.203 0.000 0.745 372 L CB -0.493 41.520 42.059 -0.077 0.000 0.894 372 L HN 0.238 nan 8.230 nan 0.000 0.432 373 K N -0.074 120.291 120.400 -0.059 0.000 2.032 373 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 373 K C 2.197 178.778 176.600 -0.033 0.000 1.048 373 K CA 1.522 57.790 56.287 -0.031 0.000 0.927 373 K CB -0.176 32.322 32.500 -0.004 0.000 0.712 373 K HN 0.148 nan 8.250 nan 0.000 0.441 374 Q N 0.504 120.289 119.800 -0.026 0.000 2.079 374 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 374 Q C 1.094 177.077 176.000 -0.028 0.000 0.974 374 Q CA 1.157 56.956 55.803 -0.007 0.000 0.840 374 Q CB -0.513 28.246 28.738 0.034 0.000 0.898 374 Q HN 0.485 nan 8.270 nan 0.000 0.430 375 S N 0.000 115.643 115.700 -0.095 0.000 2.498 375 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 375 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 375 S CB 0.000 63.067 63.200 -0.222 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517