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 3c8j_1_A DATA FIRST_RESID 136 DATA SEQUENCE TGRGVKYWFc YSTKcYYFIM NKTTWSGcKA NcQHYGVPIL KIEDEDELKF DATA SEQUENCE LQRHVIPGNY WIGLSYDKKK KEWAWIDNGP SKLDMKIKKM NFKSRGcVFL DATA SEQUENCE SKARIEDIDc NIPYYcIcGK KLDKFPD 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 136 T HA 0.000 nan 4.350 nan 0.000 0.228 136 T C 0.000 174.710 174.700 0.016 0.000 1.109 136 T CA 0.000 62.105 62.100 0.008 0.000 1.349 136 T CB 0.000 68.873 68.868 0.008 0.000 0.612 137 G N -1.018 107.790 108.800 0.013 0.000 2.586 137 G HA2 0.558 4.518 3.960 0.000 0.000 0.105 137 G HA3 0.558 4.518 3.960 0.000 0.000 0.105 137 G C -0.335 174.581 174.900 0.026 0.000 1.129 137 G CA 1.256 46.374 45.100 0.030 0.000 1.127 137 G HN 1.119 nan 8.290 nan 0.000 0.532 138 R N -1.448 119.073 120.500 0.036 0.000 1.588 138 R HA 0.297 4.637 4.340 0.000 0.000 0.030 138 R C 0.671 177.019 176.300 0.080 0.000 0.818 138 R CA 1.904 58.028 56.100 0.039 0.000 3.474 138 R CB -0.432 29.939 30.300 0.118 0.000 0.772 138 R HN 2.465 nan 8.270 nan 0.000 0.576 139 G N 0.256 109.113 108.800 0.095 0.000 2.353 139 G HA2 -0.074 3.886 3.960 0.000 0.000 0.615 139 G HA3 -0.074 3.886 3.960 0.000 0.000 0.615 139 G C -1.508 173.464 174.900 0.119 0.000 1.280 139 G CA -0.350 44.814 45.100 0.106 0.000 1.000 139 G HN 0.126 nan 8.290 nan 0.000 0.516 140 V N 1.701 121.687 119.914 0.120 0.000 2.370 140 V HA 0.688 4.808 4.120 0.000 0.000 0.279 140 V C 0.429 176.616 176.094 0.154 0.000 1.029 140 V CA 0.348 62.724 62.300 0.127 0.000 0.870 140 V CB 0.945 32.831 31.823 0.105 0.000 0.984 140 V HN 1.064 nan 8.190 nan 0.000 0.451 141 K N 4.819 125.332 120.400 0.189 0.000 2.509 141 K HA 0.786 5.106 4.320 0.000 0.000 0.266 141 K C -1.508 175.310 176.600 0.363 0.000 0.987 141 K CA -0.996 55.434 56.287 0.237 0.000 0.868 141 K CB 2.590 35.190 32.500 0.166 0.000 1.421 141 K HN 0.551 nan 8.250 nan 0.000 0.444 142 Y N -1.603 118.894 120.300 0.328 0.000 2.609 142 Y HA 0.726 5.276 4.550 0.000 0.000 0.342 142 Y C -1.322 174.863 175.900 0.476 0.000 1.058 142 Y CA -1.196 57.092 58.100 0.314 0.000 1.055 142 Y CB 1.464 40.024 38.460 0.166 0.000 1.292 142 Y HN 0.792 nan 8.280 nan 0.000 0.476 143 W N 1.783 123.236 121.300 0.256 0.000 2.820 143 W HA 0.838 5.498 4.660 0.000 0.000 0.350 143 W C -2.584 174.169 176.519 0.390 0.000 1.116 143 W CA -2.066 55.312 57.345 0.055 0.000 1.146 143 W CB 1.552 30.730 29.460 -0.470 0.000 1.433 143 W HN 0.746 nan 8.180 nan 0.000 0.561 144 F N 1.304 121.493 119.950 0.400 0.000 2.639 144 F HA 0.458 4.985 4.527 0.000 0.000 0.320 144 F C -1.148 174.902 175.800 0.417 0.000 1.128 144 F CA -0.538 57.664 58.000 0.336 0.000 1.037 144 F CB 0.908 40.192 39.000 0.472 0.000 1.288 144 F HN 0.503 nan 8.300 nan 0.000 0.463 145 c N 3.677 122.341 118.600 0.107 0.000 2.401 145 c HA 0.755 5.325 4.570 0.000 0.000 0.356 145 c C -1.264 172.973 174.090 0.245 0.000 1.192 145 c CA -0.759 55.678 56.329 0.181 0.000 2.028 145 c CB 1.313 43.841 42.510 0.030 0.000 2.344 145 c HN 0.729 nan 8.230 nan 0.000 0.525 146 Y N 0.769 121.106 120.300 0.061 0.000 2.390 146 Y HA 0.490 5.040 4.550 0.000 0.000 0.324 146 Y C 0.359 176.181 175.900 -0.130 0.000 1.151 146 Y CA 0.778 58.820 58.100 -0.097 0.000 1.053 146 Y CB 1.195 39.400 38.460 -0.424 0.000 1.277 146 Y HN 1.031 nan 8.280 nan 0.000 0.432 147 S N 2.219 117.457 115.700 -0.770 0.000 4.064 147 S HA -0.287 4.183 4.470 0.000 0.000 0.625 147 S C 0.735 175.174 174.600 -0.268 0.000 2.010 147 S CA 2.379 60.251 58.200 -0.547 0.000 4.186 147 S CB -1.740 61.122 63.200 -0.564 0.000 0.211 147 S HN 1.598 nan 8.310 nan 0.000 0.605 148 T N 0.391 114.829 114.554 -0.194 0.000 3.258 148 T HA 0.631 4.981 4.350 0.000 0.000 0.263 148 T C -0.194 174.418 174.700 -0.146 0.000 0.983 148 T CA 0.173 62.188 62.100 -0.142 0.000 0.907 148 T CB -0.063 68.746 68.868 -0.099 0.000 1.096 148 T HN 0.618 nan 8.240 nan 0.000 0.556 149 K N 0.097 120.400 120.400 -0.162 0.000 2.469 149 K HA 0.689 5.010 4.320 0.000 0.000 0.254 149 K C -1.528 174.890 176.600 -0.304 0.000 0.939 149 K CA -0.787 55.351 56.287 -0.249 0.000 0.812 149 K CB 2.158 34.495 32.500 -0.271 0.000 1.301 149 K HN 0.283 nan 8.250 nan 0.000 0.433 150 c N 1.990 120.350 118.600 -0.401 0.000 2.707 150 c HA 0.649 5.219 4.570 0.000 0.000 0.313 150 c C -1.304 172.486 174.090 -0.499 0.000 1.209 150 c CA -0.913 55.239 56.329 -0.297 0.000 1.635 150 c CB 0.343 42.784 42.510 -0.115 0.000 2.206 150 c HN 0.756 nan 8.230 nan 0.000 0.485 151 Y N -0.802 119.502 120.300 0.005 0.000 2.536 151 Y HA 0.576 5.126 4.550 0.000 0.000 0.347 151 Y C -0.589 175.155 175.900 -0.260 0.000 1.000 151 Y CA -0.822 57.175 58.100 -0.172 0.000 1.051 151 Y CB 0.988 39.219 38.460 -0.381 0.000 1.259 151 Y HN 0.600 nan 8.280 nan 0.000 0.468 152 Y N 1.437 121.674 120.300 -0.104 0.000 2.335 152 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 152 Y C -1.201 174.489 175.900 -0.351 0.000 0.977 152 Y CA -0.868 57.165 58.100 -0.111 0.000 1.114 152 Y CB 0.977 39.404 38.460 -0.054 0.000 1.182 152 Y HN 0.413 nan 8.280 nan 0.000 0.463 153 F N 4.790 124.693 119.950 -0.079 0.000 2.332 153 F HA 0.421 4.948 4.527 0.000 0.000 0.368 153 F C -0.157 175.642 175.800 -0.003 0.000 1.110 153 F CA -0.798 57.142 58.000 -0.100 0.000 1.087 153 F CB 0.524 39.285 39.000 -0.399 0.000 1.235 153 F HN 0.224 nan 8.300 nan 0.000 0.470 154 I N 5.196 125.915 120.570 0.250 0.000 2.301 154 I HA 0.159 4.330 4.170 0.000 0.000 0.292 154 I C 0.294 176.512 176.117 0.167 0.000 1.046 154 I CA -0.250 61.170 61.300 0.202 0.000 1.282 154 I CB 0.977 39.095 38.000 0.197 0.000 1.409 154 I HN 0.532 nan 8.210 nan 0.000 0.484 155 M N 5.000 124.644 119.600 0.074 0.000 2.853 155 M HA 0.225 4.705 4.480 0.000 0.000 0.274 155 M C -0.579 175.762 176.300 0.069 0.000 1.289 155 M CA -0.055 55.145 55.300 -0.167 0.000 1.031 155 M CB -1.613 30.894 32.600 -0.156 0.000 1.352 155 M HN 0.460 nan 8.290 nan 0.000 0.485 156 N N 0.623 119.460 118.700 0.227 0.000 2.319 156 N HA 0.328 5.068 4.740 0.000 0.000 0.305 156 N C -0.732 174.973 175.510 0.325 0.000 1.103 156 N CA -0.654 52.551 53.050 0.259 0.000 0.815 156 N CB 1.583 40.170 38.487 0.166 0.000 1.288 156 N HN 0.028 nan 8.380 nan 0.000 0.493 157 K N 0.966 121.503 120.400 0.227 0.000 2.273 157 K HA 0.265 4.585 4.320 0.000 0.000 0.287 157 K C -0.121 176.559 176.600 0.133 0.000 1.089 157 K CA -0.367 55.999 56.287 0.132 0.000 0.909 157 K CB 0.289 32.782 32.500 -0.012 0.000 1.123 157 K HN 0.674 nan 8.250 nan 0.000 0.473 158 T N -1.140 113.536 114.554 0.203 0.000 2.910 158 T HA 0.338 4.689 4.350 0.000 0.000 0.287 158 T C 0.590 175.442 174.700 0.253 0.000 1.050 158 T CA -0.919 61.281 62.100 0.167 0.000 1.011 158 T CB 1.331 70.273 68.868 0.123 0.000 1.195 158 T HN 0.504 nan 8.240 nan 0.000 0.540 159 T N -1.021 113.606 114.554 0.121 0.000 2.734 159 T HA 0.062 4.412 4.350 0.000 0.000 0.314 159 T C 0.879 175.465 174.700 -0.189 0.000 1.057 159 T CA -0.233 61.894 62.100 0.045 0.000 1.047 159 T CB 0.116 68.968 68.868 -0.026 0.000 0.991 159 T HN 0.849 nan 8.240 nan 0.000 0.540 160 W N 0.865 121.630 121.300 -0.891 0.000 2.354 160 W HA -0.108 4.553 4.660 0.000 0.000 0.315 160 W C 2.928 179.201 176.519 -0.410 0.000 1.206 160 W CA 1.947 58.638 57.345 -1.090 0.000 1.290 160 W CB -0.744 27.959 29.460 -1.261 0.000 1.152 160 W HN 0.719 nan 8.180 nan 0.000 0.489 161 S N -0.120 115.564 115.700 -0.027 0.000 2.387 161 S HA -0.174 4.296 4.470 0.000 0.000 0.230 161 S C 1.962 176.440 174.600 -0.202 0.000 1.035 161 S CA 1.733 59.884 58.200 -0.082 0.000 1.014 161 S CB -1.087 62.143 63.200 0.050 0.000 0.836 161 S HN 0.472 nan 8.310 nan 0.000 0.466 162 G N -0.339 108.375 108.800 -0.143 0.000 2.408 162 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 162 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 162 G C 1.795 176.623 174.900 -0.120 0.000 1.150 162 G CA 1.033 46.074 45.100 -0.098 0.000 0.776 162 G HN 0.636 nan 8.290 nan 0.000 0.542 163 c N 0.363 118.860 118.600 -0.171 0.000 2.436 163 c HA 0.052 4.622 4.570 0.000 0.000 0.277 163 c C 2.736 176.672 174.090 -0.258 0.000 1.241 163 c CA 1.872 58.117 56.329 -0.140 0.000 1.721 163 c CB -0.857 41.597 42.510 -0.093 0.000 2.043 163 c HN 0.501 nan 8.230 nan 0.000 0.472 164 K N 0.630 120.704 120.400 -0.543 0.000 2.044 164 K HA -0.174 4.146 4.320 0.000 0.000 0.210 164 K C 2.186 178.649 176.600 -0.228 0.000 1.049 164 K CA 2.029 58.033 56.287 -0.473 0.000 0.927 164 K CB -0.479 31.598 32.500 -0.705 0.000 0.713 164 K HN 0.556 nan 8.250 nan 0.000 0.443 165 A N 1.437 124.139 122.820 -0.195 0.000 1.851 165 A HA -0.249 4.071 4.320 0.000 0.000 0.216 165 A C 1.884 179.406 177.584 -0.102 0.000 1.195 165 A CA 2.171 54.135 52.037 -0.123 0.000 0.622 165 A CB -0.971 17.964 19.000 -0.109 0.000 0.831 165 A HN 0.461 nan 8.150 nan 0.000 0.444 166 N N -0.277 118.368 118.700 -0.090 0.000 2.069 166 N HA -0.153 4.587 4.740 0.000 0.000 0.191 166 N C 1.654 177.145 175.510 -0.031 0.000 1.031 166 N CA 1.667 54.676 53.050 -0.068 0.000 0.852 166 N CB -0.993 37.510 38.487 0.026 0.000 1.018 166 N HN 0.546 nan 8.380 nan 0.000 0.423 167 c N 0.557 119.164 118.600 0.011 0.000 2.413 167 c HA -0.063 4.507 4.570 0.000 0.000 0.276 167 c C 2.694 176.794 174.090 0.017 0.000 1.248 167 c CA 0.463 56.827 56.329 0.059 0.000 1.742 167 c CB -0.883 41.650 42.510 0.038 0.000 2.017 167 c HN 0.463 nan 8.230 nan 0.000 0.481 168 Q N -0.009 119.772 119.800 -0.032 0.000 2.061 168 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 168 Q C 2.082 178.033 176.000 -0.081 0.000 0.984 168 Q CA 1.515 57.293 55.803 -0.041 0.000 0.846 168 Q CB -0.902 27.810 28.738 -0.044 0.000 0.902 168 Q HN 0.784 nan 8.270 nan 0.000 0.421 169 H N -0.903 118.012 119.070 -0.259 0.000 2.460 169 H HA -0.167 4.389 4.556 0.000 0.000 0.297 169 H C 0.517 175.534 175.328 -0.518 0.000 1.103 169 H CA 1.217 57.018 56.048 -0.411 0.000 1.292 169 H CB 0.173 29.599 29.762 -0.560 0.000 1.376 169 H HN 0.329 nan 8.280 nan 0.000 0.531 170 Y N -0.800 119.402 120.300 -0.163 0.000 2.485 170 Y HA 0.200 4.750 4.550 0.000 0.000 0.260 170 Y C 1.855 177.680 175.900 -0.126 0.000 1.173 170 Y CA 0.112 58.079 58.100 -0.222 0.000 1.252 170 Y CB 0.661 38.903 38.460 -0.362 0.000 1.123 170 Y HN 0.297 nan 8.280 nan 0.000 0.524 171 G N 0.830 109.620 108.800 -0.016 0.000 2.187 171 G HA2 -0.285 3.675 3.960 0.000 0.000 0.261 171 G HA3 -0.285 3.675 3.960 0.000 0.000 0.261 171 G C -0.299 174.626 174.900 0.043 0.000 1.000 171 G CA 0.517 45.617 45.100 -0.001 0.000 0.718 171 G HN 0.183 nan 8.290 nan 0.000 0.519 172 V N 1.545 121.516 119.914 0.095 0.000 2.349 172 V HA 0.417 4.538 4.120 0.000 0.000 0.284 172 V C -1.844 174.310 176.094 0.100 0.000 1.014 172 V CA -1.614 60.754 62.300 0.113 0.000 0.826 172 V CB 2.025 33.988 31.823 0.235 0.000 1.009 172 V HN 0.103 nan 8.190 nan 0.000 0.431 173 P HA 0.258 nan 4.420 nan 0.000 0.274 173 P C 0.303 177.656 177.300 0.088 0.000 1.246 173 P CA -0.479 62.658 63.100 0.062 0.000 0.795 173 P CB 0.869 32.604 31.700 0.059 0.000 1.006 174 I N 1.282 121.893 120.570 0.067 0.000 2.880 174 I HA -0.106 4.064 4.170 0.000 0.000 0.296 174 I C 0.206 176.445 176.117 0.205 0.000 1.220 174 I CA -0.265 61.095 61.300 0.099 0.000 1.435 174 I CB 0.228 38.210 38.000 -0.030 0.000 1.339 174 I HN 0.170 nan 8.210 nan 0.000 0.583 175 L N 8.003 129.379 121.223 0.256 0.000 2.540 175 L HA 0.019 4.359 4.340 0.000 0.000 0.276 175 L C -0.171 176.936 176.870 0.395 0.000 1.212 175 L CA 0.641 55.660 54.840 0.300 0.000 0.893 175 L CB 0.124 42.371 42.059 0.314 0.000 1.138 175 L HN 0.575 nan 8.230 nan 0.000 0.491 176 K N 5.815 126.376 120.400 0.268 0.000 2.235 176 K HA 0.564 4.884 4.320 0.000 0.000 0.266 176 K C -1.122 175.442 176.600 -0.059 0.000 0.980 176 K CA -0.386 55.969 56.287 0.115 0.000 0.849 176 K CB 0.775 33.281 32.500 0.010 0.000 1.098 176 K HN 0.660 nan 8.250 nan 0.000 0.445 177 I N 4.751 125.141 120.570 -0.301 0.000 2.336 177 I HA 0.145 4.316 4.170 0.000 0.000 0.292 177 I C 0.834 176.763 176.117 -0.314 0.000 0.991 177 I CA -0.649 60.569 61.300 -0.136 0.000 1.227 177 I CB 1.778 39.827 38.000 0.082 0.000 1.366 177 I HN 0.775 nan 8.210 nan 0.000 0.466 178 E N 3.761 123.878 120.200 -0.138 0.000 2.060 178 E HA -0.024 4.326 4.350 0.000 0.000 0.189 178 E C -0.233 176.322 176.600 -0.074 0.000 0.974 178 E CA 0.983 57.300 56.400 -0.139 0.000 0.808 178 E CB 0.156 29.814 29.700 -0.070 0.000 0.768 178 E HN 0.774 nan 8.360 nan 0.000 0.453 179 D N -1.664 118.733 120.400 -0.005 0.000 2.626 179 D HA 0.136 4.777 4.640 0.000 0.000 0.278 179 D C 0.534 176.869 176.300 0.059 0.000 1.211 179 D CA -0.625 53.390 54.000 0.025 0.000 0.903 179 D CB 0.420 41.236 40.800 0.026 0.000 1.408 179 D HN -0.306 nan 8.370 nan 0.000 0.454 180 E N -0.630 119.604 120.200 0.058 0.000 2.204 180 E HA -0.135 4.215 4.350 0.000 0.000 0.195 180 E C 0.416 177.065 176.600 0.081 0.000 0.990 180 E CA 1.014 57.453 56.400 0.065 0.000 0.821 180 E CB 0.071 29.801 29.700 0.049 0.000 0.750 180 E HN 0.380 nan 8.360 nan 0.000 0.477 181 D N 0.704 121.158 120.400 0.090 0.000 2.097 181 D HA -0.163 4.477 4.640 0.000 0.000 0.197 181 D C 1.816 178.223 176.300 0.179 0.000 0.984 181 D CA 0.913 54.986 54.000 0.122 0.000 0.826 181 D CB -0.201 40.668 40.800 0.115 0.000 0.973 181 D HN 0.248 nan 8.370 nan 0.000 0.460 182 E N 0.008 120.316 120.200 0.180 0.000 2.051 182 E HA -0.168 4.182 4.350 0.000 0.000 0.192 182 E C 2.110 178.838 176.600 0.212 0.000 0.991 182 E CA 0.446 56.993 56.400 0.246 0.000 0.799 182 E CB -0.091 29.741 29.700 0.221 0.000 0.748 182 E HN 0.065 nan 8.360 nan 0.000 0.449 183 L N 1.790 123.097 121.223 0.141 0.000 1.971 183 L HA -0.249 4.091 4.340 0.000 0.000 0.215 183 L C 2.021 178.924 176.870 0.056 0.000 1.072 183 L CA 2.099 56.999 54.840 0.100 0.000 0.758 183 L CB -0.513 41.603 42.059 0.094 0.000 0.889 183 L HN 0.013 nan 8.230 nan 0.000 0.433 184 K N -1.241 119.199 120.400 0.066 0.000 2.097 184 K HA -0.218 4.102 4.320 0.000 0.000 0.206 184 K C 2.134 178.738 176.600 0.005 0.000 1.049 184 K CA 1.755 58.061 56.287 0.030 0.000 0.933 184 K CB -0.577 31.952 32.500 0.049 0.000 0.717 184 K HN 0.410 nan 8.250 nan 0.000 0.442 185 F N 2.161 122.067 119.950 -0.075 0.000 2.095 185 F HA -0.191 4.336 4.527 0.000 0.000 0.298 185 F C 1.783 177.465 175.800 -0.198 0.000 1.104 185 F CA 1.310 59.195 58.000 -0.193 0.000 1.232 185 F CB -0.364 38.438 39.000 -0.331 0.000 0.987 185 F HN -0.126 nan 8.300 nan 0.000 0.475 186 L N 0.104 121.077 121.223 -0.416 0.000 2.046 186 L HA -0.254 4.086 4.340 0.000 0.000 0.208 186 L C 2.598 179.231 176.870 -0.396 0.000 1.077 186 L CA 1.765 56.305 54.840 -0.499 0.000 0.747 186 L CB -0.881 41.058 42.059 -0.201 0.000 0.896 186 L HN 0.253 nan 8.230 nan 0.000 0.432 187 Q N -0.516 119.137 119.800 -0.246 0.000 2.119 187 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 187 Q C 2.336 178.202 176.000 -0.224 0.000 0.972 187 Q CA 1.104 56.794 55.803 -0.188 0.000 0.847 187 Q CB -0.093 28.584 28.738 -0.101 0.000 0.903 187 Q HN 0.429 nan 8.270 nan 0.000 0.433 188 R N -0.483 119.869 120.500 -0.248 0.000 2.120 188 R HA -0.169 4.171 4.340 0.000 0.000 0.234 188 R C 2.049 178.142 176.300 -0.345 0.000 1.123 188 R CA 1.505 57.461 56.100 -0.241 0.000 0.975 188 R CB -0.204 29.984 30.300 -0.186 0.000 0.866 188 R HN 0.370 nan 8.270 nan 0.000 0.446 189 H N 0.218 118.906 119.070 -0.637 0.000 2.329 189 H HA 0.107 4.663 4.556 0.000 0.000 0.306 189 H C 0.286 175.236 175.328 -0.631 0.000 1.062 189 H CA 0.445 56.036 56.048 -0.762 0.000 1.364 189 H CB -0.081 28.957 29.762 -1.207 0.000 1.409 189 H HN -0.175 nan 8.280 nan 0.000 0.519 190 V N 2.079 121.607 119.914 -0.644 0.000 2.814 190 V HA -0.120 4.000 4.120 0.000 0.000 0.307 190 V C 0.618 176.472 176.094 -0.399 0.000 1.089 190 V CA 0.576 62.516 62.300 -0.600 0.000 1.212 190 V CB -0.051 31.458 31.823 -0.524 0.000 0.912 190 V HN 0.321 nan 8.190 nan 0.000 0.497 191 I N 8.000 128.406 120.570 -0.273 0.000 2.648 191 I HA 0.140 4.310 4.170 0.000 0.000 0.284 191 I C -1.831 174.324 176.117 0.064 0.000 1.153 191 I CA -1.281 59.948 61.300 -0.118 0.000 1.426 191 I CB 0.583 38.534 38.000 -0.082 0.000 1.381 191 I HN 0.528 nan 8.210 nan 0.000 0.571 192 P HA 0.033 nan 4.420 nan 0.000 0.257 192 P C 0.024 177.413 177.300 0.149 0.000 1.162 192 P CA 0.518 63.658 63.100 0.067 0.000 0.762 192 P CB 0.262 31.970 31.700 0.013 0.000 0.753 193 G N 2.837 111.743 108.800 0.177 0.000 2.325 193 G HA2 0.250 4.210 3.960 0.000 0.000 0.295 193 G HA3 0.250 4.210 3.960 0.000 0.000 0.295 193 G C -1.772 173.102 174.900 -0.044 0.000 1.274 193 G CA -0.809 44.319 45.100 0.047 0.000 0.857 193 G HN 0.446 nan 8.290 nan 0.000 0.499 194 N N -0.550 117.884 118.700 -0.442 0.000 2.346 194 N HA 0.610 5.350 4.740 0.000 0.000 0.289 194 N C -1.960 173.211 175.510 -0.565 0.000 1.027 194 N CA -0.469 52.266 53.050 -0.526 0.000 0.864 194 N CB 2.209 39.800 38.487 -1.494 0.000 1.370 194 N HN 0.410 nan 8.380 nan 0.000 0.481 195 Y N 0.521 120.793 120.300 -0.047 0.000 2.331 195 Y HA 0.310 4.861 4.550 0.000 0.000 0.334 195 Y C -0.483 175.561 175.900 0.240 0.000 0.960 195 Y CA -0.985 57.200 58.100 0.141 0.000 1.130 195 Y CB 0.750 39.363 38.460 0.254 0.000 1.164 195 Y HN 0.454 nan 8.280 nan 0.000 0.458 196 W N 5.759 127.349 121.300 0.483 0.000 2.193 196 W HA 0.387 5.048 4.660 0.000 0.000 0.338 196 W C 0.281 177.065 176.519 0.441 0.000 1.310 196 W CA -0.291 57.359 57.345 0.509 0.000 1.243 196 W CB 0.405 30.123 29.460 0.430 0.000 1.165 196 W HN 0.389 nan 8.180 nan 0.000 0.566 197 I N -0.233 120.809 120.570 0.787 0.000 3.108 197 I HA 0.745 4.915 4.170 0.000 0.000 0.312 197 I C 0.728 177.264 176.117 0.698 0.000 1.095 197 I CA -1.515 60.147 61.300 0.604 0.000 1.000 197 I CB 1.798 40.109 38.000 0.519 0.000 1.229 197 I HN 0.475 nan 8.210 nan 0.000 0.454 198 G N 2.853 112.022 108.800 0.616 0.000 3.455 198 G HA2 0.405 4.365 3.960 0.000 0.000 0.250 198 G HA3 0.405 4.365 3.960 0.000 0.000 0.250 198 G C -0.653 174.557 174.900 0.516 0.000 1.071 198 G CA 0.089 45.575 45.100 0.643 0.000 1.812 198 G HN 0.418 nan 8.290 nan 0.000 0.643 199 L N 1.702 123.093 121.223 0.280 0.000 2.406 199 L HA 0.683 5.023 4.340 0.000 0.000 0.270 199 L C -0.205 176.660 176.870 -0.009 0.000 0.982 199 L CA -0.673 54.046 54.840 -0.201 0.000 0.843 199 L CB 1.809 43.389 42.059 -0.798 0.000 1.225 199 L HN 0.143 nan 8.230 nan 0.000 0.412 200 S N 2.952 118.594 115.700 -0.098 0.000 2.632 200 S HA 0.545 5.015 4.470 0.000 0.000 0.289 200 S C -0.922 173.454 174.600 -0.372 0.000 1.115 200 S CA -0.718 57.272 58.200 -0.350 0.000 0.889 200 S CB 1.123 63.765 63.200 -0.929 0.000 1.116 200 S HN 0.477 nan 8.310 nan 0.000 0.486 201 Y N 1.946 121.722 120.300 -0.873 0.000 2.393 201 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 201 Y C 0.224 175.770 175.900 -0.590 0.000 1.029 201 Y CA -0.015 57.425 58.100 -1.100 0.000 1.239 201 Y CB 0.578 38.283 38.460 -1.257 0.000 1.170 201 Y HN 0.783 nan 8.280 nan 0.000 0.515 202 D N 6.468 126.407 120.400 -0.770 0.000 2.352 202 D HA 0.035 4.675 4.640 0.000 0.000 0.245 202 D C 0.397 176.441 176.300 -0.426 0.000 1.224 202 D CA 0.114 53.837 54.000 -0.463 0.000 0.879 202 D CB 0.952 41.531 40.800 -0.367 0.000 1.057 202 D HN 0.744 nan 8.370 nan 0.000 0.491 203 K N 2.621 122.927 120.400 -0.157 0.000 2.148 203 K HA -0.120 4.200 4.320 0.000 0.000 0.204 203 K C 1.575 178.141 176.600 -0.057 0.000 1.050 203 K CA 0.940 57.215 56.287 -0.019 0.000 0.942 203 K CB 0.353 32.849 32.500 -0.006 0.000 0.724 203 K HN 0.384 nan 8.250 nan 0.000 0.446 204 K N 0.715 121.061 120.400 -0.089 0.000 2.243 204 K HA -0.030 4.290 4.320 0.000 0.000 0.201 204 K C 1.727 178.277 176.600 -0.084 0.000 1.051 204 K CA 0.813 57.060 56.287 -0.068 0.000 0.970 204 K CB 0.149 32.616 32.500 -0.054 0.000 0.755 204 K HN 0.030 nan 8.250 nan 0.000 0.465 205 K N 0.541 120.857 120.400 -0.141 0.000 2.354 205 K HA 0.124 4.444 4.320 0.000 0.000 0.194 205 K C -0.264 176.228 176.600 -0.181 0.000 1.045 205 K CA -0.001 56.201 56.287 -0.142 0.000 1.026 205 K CB 0.552 32.966 32.500 -0.143 0.000 0.866 205 K HN -0.074 nan 8.250 nan 0.000 0.530 206 K N 1.688 121.913 120.400 -0.291 0.000 3.239 206 K HA -0.190 4.130 4.320 0.000 0.000 0.270 206 K C -1.141 175.194 176.600 -0.442 0.000 1.049 206 K CA 0.805 56.888 56.287 -0.340 0.000 0.769 206 K CB -1.222 31.249 32.500 -0.049 0.000 1.305 206 K HN 0.336 nan 8.250 nan 0.000 0.469 207 E N -0.905 118.861 120.200 -0.723 0.000 2.412 207 E HA 0.310 4.660 4.350 0.000 0.000 0.279 207 E C -0.904 175.319 176.600 -0.629 0.000 0.984 207 E CA -0.906 55.221 56.400 -0.455 0.000 0.788 207 E CB 0.975 30.567 29.700 -0.180 0.000 1.277 207 E HN 0.111 nan 8.360 nan 0.000 0.455 208 W N 0.918 122.083 121.300 -0.225 0.000 2.237 208 W HA 0.553 5.213 4.660 0.000 0.000 0.335 208 W C 0.033 176.453 176.519 -0.165 0.000 1.230 208 W CA 0.037 57.281 57.345 -0.168 0.000 1.253 208 W CB 1.118 30.545 29.460 -0.055 0.000 1.129 208 W HN 0.445 nan 8.180 nan 0.000 0.590 209 A N 2.612 125.436 122.820 0.006 0.000 2.459 209 A HA 0.573 4.893 4.320 0.000 0.000 0.296 209 A C -1.694 175.864 177.584 -0.043 0.000 1.039 209 A CA -0.994 51.042 52.037 -0.003 0.000 0.698 209 A CB 0.210 19.202 19.000 -0.014 0.000 1.261 209 A HN 0.651 nan 8.150 nan 0.000 0.405 210 W N 1.890 123.299 121.300 0.181 0.000 2.093 210 W HA 0.348 5.008 4.660 0.000 0.000 0.352 210 W C 1.520 178.152 176.519 0.189 0.000 1.294 210 W CA 0.103 57.567 57.345 0.198 0.000 1.290 210 W CB 0.434 29.993 29.460 0.164 0.000 1.149 210 W HN 0.718 nan 8.180 nan 0.000 0.606 211 I N 1.982 122.857 120.570 0.508 0.000 2.248 211 I HA -0.331 3.839 4.170 0.000 0.000 0.248 211 I C 1.926 178.195 176.117 0.254 0.000 1.107 211 I CA 2.227 63.738 61.300 0.352 0.000 1.373 211 I CB -0.471 37.719 38.000 0.316 0.000 1.055 211 I HN 0.510 nan 8.210 nan 0.000 0.418 212 D N -1.374 119.180 120.400 0.257 0.000 2.339 212 D HA -0.039 4.601 4.640 0.000 0.000 0.217 212 D C 0.805 177.199 176.300 0.156 0.000 1.050 212 D CA 0.423 54.523 54.000 0.167 0.000 0.856 212 D CB -0.880 39.992 40.800 0.118 0.000 0.922 212 D HN 0.532 nan 8.370 nan 0.000 0.518 213 N N -1.217 117.608 118.700 0.209 0.000 2.828 213 N HA -0.123 4.617 4.740 0.000 0.000 0.248 213 N C 0.454 176.061 175.510 0.162 0.000 1.044 213 N CA 1.023 54.178 53.050 0.175 0.000 0.851 213 N CB -1.226 37.328 38.487 0.111 0.000 1.136 213 N HN 0.475 nan 8.380 nan 0.000 0.572 214 G N -0.111 108.790 108.800 0.168 0.000 2.477 214 G HA2 0.611 4.571 3.960 0.000 0.000 0.304 214 G HA3 0.611 4.571 3.960 0.000 0.000 0.304 214 G C -2.303 172.681 174.900 0.140 0.000 1.175 214 G CA -0.884 44.281 45.100 0.109 0.000 0.907 214 G HN -0.007 nan 8.290 nan 0.000 0.509 215 P HA 0.330 nan 4.420 nan 0.000 0.276 215 P C -0.529 176.748 177.300 -0.039 0.000 1.252 215 P CA -0.265 62.891 63.100 0.094 0.000 0.802 215 P CB 1.745 33.486 31.700 0.069 0.000 1.035 216 S N -0.455 115.226 115.700 -0.031 0.000 2.549 216 S HA 0.338 4.808 4.470 0.000 0.000 0.280 216 S C 0.448 175.040 174.600 -0.014 0.000 1.109 216 S CA -0.755 57.348 58.200 -0.162 0.000 0.905 216 S CB 1.302 64.204 63.200 -0.497 0.000 1.081 216 S HN 0.244 nan 8.310 nan 0.000 0.477 217 K N 2.036 122.417 120.400 -0.032 0.000 2.555 217 K HA 0.191 4.511 4.320 0.000 0.000 0.193 217 K C 0.789 177.413 176.600 0.039 0.000 1.032 217 K CA 0.310 56.603 56.287 0.010 0.000 1.004 217 K CB -0.122 32.378 32.500 0.001 0.000 0.804 217 K HN 0.374 nan 8.250 nan 0.000 0.496 218 L N 0.684 121.949 121.223 0.071 0.000 2.416 218 L HA -0.028 4.312 4.340 0.000 0.000 0.216 218 L C 1.177 178.127 176.870 0.133 0.000 1.098 218 L CA 1.360 56.271 54.840 0.119 0.000 0.840 218 L CB -0.153 42.030 42.059 0.206 0.000 0.981 218 L HN 0.110 nan 8.230 nan 0.000 0.462 219 D N -0.551 119.952 120.400 0.172 0.000 2.133 219 D HA -0.266 4.374 4.640 0.000 0.000 0.192 219 D C 2.244 178.579 176.300 0.057 0.000 1.001 219 D CA 1.298 55.395 54.000 0.160 0.000 0.844 219 D CB -0.044 40.870 40.800 0.189 0.000 0.944 219 D HN 0.226 nan 8.370 nan 0.000 0.447 220 M N 0.375 120.001 119.600 0.043 0.000 2.073 220 M HA -0.222 4.258 4.480 0.000 0.000 0.258 220 M C 2.242 178.529 176.300 -0.021 0.000 1.070 220 M CA 1.452 56.758 55.300 0.011 0.000 1.103 220 M CB -0.481 32.128 32.600 0.014 0.000 1.321 220 M HN 0.003 nan 8.290 nan 0.000 0.405 221 K N 0.568 120.957 120.400 -0.018 0.000 2.026 221 K HA -0.147 4.173 4.320 0.000 0.000 0.208 221 K C 1.781 178.306 176.600 -0.125 0.000 1.048 221 K CA 1.308 57.565 56.287 -0.050 0.000 0.929 221 K CB -0.187 32.301 32.500 -0.020 0.000 0.713 221 K HN 0.263 nan 8.250 nan 0.000 0.439 222 I N 2.112 122.607 120.570 -0.125 0.000 2.163 222 I HA -0.329 3.841 4.170 0.000 0.000 0.243 222 I C 2.345 178.202 176.117 -0.433 0.000 1.085 222 I CA 1.801 62.921 61.300 -0.301 0.000 1.347 222 I CB -0.232 37.681 38.000 -0.145 0.000 1.044 222 I HN 0.286 nan 8.210 nan 0.000 0.408 223 K N 1.063 121.324 120.400 -0.231 0.000 2.283 223 K HA -0.202 4.118 4.320 0.000 0.000 0.202 223 K C 1.988 178.476 176.600 -0.186 0.000 1.048 223 K CA 1.374 57.546 56.287 -0.191 0.000 0.948 223 K CB -0.232 32.230 32.500 -0.064 0.000 0.742 223 K HN 0.154 nan 8.250 nan 0.000 0.458 224 K N 0.386 120.682 120.400 -0.174 0.000 2.487 224 K HA 0.170 4.490 4.320 0.000 0.000 0.192 224 K C 1.384 177.867 176.600 -0.195 0.000 1.027 224 K CA 0.118 56.320 56.287 -0.141 0.000 1.054 224 K CB 0.164 32.610 32.500 -0.090 0.000 0.824 224 K HN 0.186 nan 8.250 nan 0.000 0.510 225 M N 0.809 120.200 119.600 -0.348 0.000 2.495 225 M HA 0.017 4.497 4.480 0.000 0.000 0.237 225 M C -0.374 175.670 176.300 -0.427 0.000 1.131 225 M CA 0.165 55.206 55.300 -0.432 0.000 1.032 225 M CB 0.235 32.420 32.600 -0.692 0.000 1.513 225 M HN 0.098 nan 8.290 nan 0.000 0.488 226 N N 1.776 120.272 118.700 -0.340 0.000 2.669 226 N HA -0.180 4.560 4.740 0.000 0.000 0.266 226 N C -1.322 174.178 175.510 -0.017 0.000 1.024 226 N CA 0.739 53.703 53.050 -0.142 0.000 0.766 226 N CB -0.926 37.534 38.487 -0.046 0.000 0.898 226 N HN 0.139 nan 8.380 nan 0.000 0.548 227 F N 1.200 121.083 119.950 -0.111 0.000 2.506 227 F HA 0.091 4.618 4.527 0.000 0.000 0.371 227 F C 1.954 177.837 175.800 0.139 0.000 1.078 227 F CA -0.379 57.566 58.000 -0.091 0.000 1.195 227 F CB 0.594 39.305 39.000 -0.481 0.000 1.099 227 F HN 0.037 nan 8.300 nan 0.000 0.548 228 K N 1.561 122.150 120.400 0.315 0.000 2.056 228 K HA 0.010 4.330 4.320 0.000 0.000 0.205 228 K C 0.768 177.464 176.600 0.160 0.000 1.035 228 K CA 0.713 57.121 56.287 0.203 0.000 0.955 228 K CB -0.309 32.265 32.500 0.124 0.000 0.769 228 K HN 0.647 nan 8.250 nan 0.000 0.447 229 S N 1.953 117.732 115.700 0.131 0.000 2.573 229 S HA -0.016 4.454 4.470 0.000 0.000 0.297 229 S C 0.374 174.922 174.600 -0.087 0.000 1.280 229 S CA -0.063 58.157 58.200 0.033 0.000 1.061 229 S CB 0.468 63.705 63.200 0.063 0.000 0.812 229 S HN 0.173 nan 8.310 nan 0.000 0.500 230 R N 2.429 122.718 120.500 -0.351 0.000 4.624 230 R HA 0.175 4.515 4.340 0.000 0.000 0.214 230 R C 1.122 177.142 176.300 -0.466 0.000 2.026 230 R CA 0.161 55.779 56.100 -0.803 0.000 1.676 230 R CB -0.772 29.073 30.300 -0.757 0.000 1.291 230 R HN 0.836 nan 8.270 nan 0.000 0.739 231 G N -0.818 107.848 108.800 -0.224 0.000 3.194 231 G HA2 0.305 4.265 3.960 0.000 0.000 0.160 231 G HA3 0.305 4.265 3.960 0.000 0.000 0.160 231 G C -0.494 174.357 174.900 -0.082 0.000 1.267 231 G CA -0.332 44.703 45.100 -0.107 0.000 0.962 231 G HN 0.287 nan 8.290 nan 0.000 0.612 232 c N -2.183 116.453 118.600 0.060 0.000 3.157 232 c HA 0.830 5.400 4.570 0.000 0.000 0.368 232 c C -0.489 173.815 174.090 0.358 0.000 1.623 232 c CA -0.403 55.943 56.329 0.028 0.000 1.530 232 c CB 1.502 43.716 42.510 -0.495 0.000 2.152 232 c HN 0.385 nan 8.230 nan 0.000 0.456 233 V N 1.421 121.577 119.914 0.404 0.000 2.588 233 V HA 0.605 4.725 4.120 0.000 0.000 0.304 233 V C -0.740 175.698 176.094 0.572 0.000 1.042 233 V CA -0.240 62.225 62.300 0.274 0.000 0.877 233 V CB 1.197 33.012 31.823 -0.013 0.000 0.996 233 V HN 0.764 nan 8.190 nan 0.000 0.425 234 F N 4.843 124.903 119.950 0.183 0.000 2.598 234 F HA 0.976 5.503 4.527 0.000 0.000 0.327 234 F C -0.832 174.995 175.800 0.044 0.000 1.057 234 F CA -1.389 56.660 58.000 0.083 0.000 0.957 234 F CB 1.483 40.270 39.000 -0.355 0.000 1.278 234 F HN 0.390 nan 8.300 nan 0.000 0.484 235 L N 1.055 122.367 121.223 0.148 0.000 2.322 235 L HA 0.944 5.284 4.340 0.000 0.000 0.269 235 L C -0.458 176.513 176.870 0.168 0.000 1.012 235 L CA -0.942 53.914 54.840 0.026 0.000 0.815 235 L CB 1.480 43.581 42.059 0.070 0.000 1.295 235 L HN 0.909 nan 8.230 nan 0.000 0.438 236 S N 0.002 115.734 115.700 0.054 0.000 2.704 236 S HA 0.563 5.033 4.470 0.000 0.000 0.296 236 S C 0.407 175.022 174.600 0.025 0.000 1.138 236 S CA -0.852 57.407 58.200 0.099 0.000 0.875 236 S CB 1.499 64.744 63.200 0.075 0.000 1.151 236 S HN 0.673 nan 8.310 nan 0.000 0.500 237 K N 0.052 120.460 120.400 0.014 0.000 2.280 237 K HA -0.017 4.303 4.320 0.000 0.000 0.202 237 K C 1.866 178.444 176.600 -0.036 0.000 1.047 237 K CA 1.236 57.501 56.287 -0.037 0.000 0.942 237 K CB -0.398 32.074 32.500 -0.047 0.000 0.739 237 K HN 0.658 nan 8.250 nan 0.000 0.457 238 A N 1.686 124.493 122.820 -0.022 0.000 1.956 238 A HA 0.000 4.321 4.320 0.000 0.000 0.212 238 A C 1.045 178.611 177.584 -0.029 0.000 1.188 238 A CA 0.448 52.471 52.037 -0.023 0.000 0.675 238 A CB 0.099 19.090 19.000 -0.015 0.000 0.845 238 A HN 0.351 nan 8.150 nan 0.000 0.455 239 R N -1.629 118.843 120.500 -0.046 0.000 3.304 239 R HA 0.529 4.869 4.340 0.000 0.000 0.262 239 R C -1.458 174.772 176.300 -0.118 0.000 0.972 239 R CA -0.291 55.774 56.100 -0.059 0.000 0.829 239 R CB -0.005 30.266 30.300 -0.048 0.000 1.583 239 R HN 0.476 nan 8.270 nan 0.000 0.422 240 I N -1.977 118.522 120.570 -0.118 0.000 2.646 240 I HA 0.697 4.867 4.170 0.000 0.000 0.299 240 I C -0.804 175.153 176.117 -0.267 0.000 1.036 240 I CA -0.739 60.432 61.300 -0.215 0.000 1.074 240 I CB 2.519 40.508 38.000 -0.018 0.000 1.258 240 I HN 0.605 nan 8.210 nan 0.000 0.430 241 E N 2.586 122.394 120.200 -0.652 0.000 2.456 241 E HA 0.318 4.668 4.350 0.000 0.000 0.276 241 E C -1.894 174.218 176.600 -0.813 0.000 0.981 241 E CA -0.813 55.203 56.400 -0.640 0.000 0.814 241 E CB 2.456 31.804 29.700 -0.585 0.000 1.382 241 E HN 0.824 nan 8.360 nan 0.000 0.459 242 D N 1.375 121.356 120.400 -0.698 0.000 2.375 242 D HA 0.602 5.242 4.640 0.000 0.000 0.247 242 D C -0.572 175.766 176.300 0.063 0.000 1.061 242 D CA -0.401 53.339 54.000 -0.433 0.000 0.834 242 D CB 1.876 42.233 40.800 -0.740 0.000 1.247 242 D HN 0.397 nan 8.370 nan 0.000 0.489 243 I N 0.298 121.035 120.570 0.278 0.000 3.093 243 I HA 0.145 4.315 4.170 0.000 0.000 0.308 243 I C -1.242 175.049 176.117 0.291 0.000 1.303 243 I CA -0.949 60.527 61.300 0.294 0.000 0.975 243 I CB 2.435 40.645 38.000 0.349 0.000 1.286 243 I HN 0.299 nan 8.210 nan 0.000 0.459 244 D N 3.109 123.611 120.400 0.169 0.000 2.658 244 D HA -0.082 4.558 4.640 0.000 0.000 0.230 244 D C 0.851 177.235 176.300 0.140 0.000 1.118 244 D CA 0.463 54.517 54.000 0.090 0.000 0.848 244 D CB 0.768 41.590 40.800 0.035 0.000 1.160 244 D HN 0.542 nan 8.370 nan 0.000 0.497 245 c N 3.541 122.116 118.600 -0.042 0.000 2.430 245 c HA -0.035 4.535 4.570 0.000 0.000 0.288 245 c C 1.792 175.781 174.090 -0.169 0.000 1.448 245 c CA -0.018 56.151 56.329 -0.266 0.000 1.784 245 c CB -1.240 41.074 42.510 -0.327 0.000 1.776 245 c HN 0.609 nan 8.230 nan 0.000 0.547 246 N N 0.657 119.338 118.700 -0.032 0.000 2.336 246 N HA 0.211 4.951 4.740 0.000 0.000 0.189 246 N C 0.258 175.779 175.510 0.018 0.000 1.113 246 N CA 0.209 53.251 53.050 -0.013 0.000 0.858 246 N CB -0.117 38.355 38.487 -0.026 0.000 0.970 246 N HN 0.511 nan 8.380 nan 0.000 0.471 247 I N 2.571 123.184 120.570 0.071 0.000 2.533 247 I HA 0.070 4.240 4.170 0.000 0.000 0.284 247 I C -2.061 173.953 176.117 -0.171 0.000 1.109 247 I CA -1.545 59.653 61.300 -0.169 0.000 1.412 247 I CB 0.648 38.347 38.000 -0.501 0.000 1.396 247 I HN -0.259 nan 8.210 nan 0.000 0.543 248 P HA 0.185 nan 4.420 nan 0.000 0.274 248 P C -1.256 175.915 177.300 -0.214 0.000 1.291 248 P CA 0.484 63.530 63.100 -0.090 0.000 0.815 248 P CB -0.037 31.618 31.700 -0.075 0.000 0.897 249 Y N 1.033 121.319 120.300 -0.023 0.000 2.662 249 Y HA 0.383 4.933 4.550 0.000 0.000 0.335 249 Y C 1.249 177.045 175.900 -0.173 0.000 1.066 249 Y CA -1.493 56.344 58.100 -0.438 0.000 1.116 249 Y CB 1.308 39.134 38.460 -1.057 0.000 1.308 249 Y HN 0.223 nan 8.280 nan 0.000 0.502 250 Y N -0.212 120.033 120.300 -0.092 0.000 2.183 250 Y HA 0.244 4.794 4.550 0.000 0.000 0.380 250 Y C 0.330 176.321 175.900 0.152 0.000 1.308 250 Y CA -0.257 57.786 58.100 -0.095 0.000 1.813 250 Y CB 0.558 38.669 38.460 -0.581 0.000 1.584 250 Y HN 0.403 nan 8.280 nan 0.000 0.665 251 c N 1.504 120.398 118.600 0.490 0.000 3.006 251 c HA 0.581 5.152 4.570 0.000 0.000 0.359 251 c C -1.261 173.089 174.090 0.434 0.000 1.103 251 c CA -0.810 55.803 56.329 0.474 0.000 1.286 251 c CB -0.442 42.281 42.510 0.355 0.000 1.694 251 c HN 0.627 nan 8.230 nan 0.000 0.511 252 I N 5.130 125.917 120.570 0.361 0.000 2.389 252 I HA 0.447 4.617 4.170 0.000 0.000 0.288 252 I C -0.037 176.165 176.117 0.142 0.000 0.999 252 I CA -0.221 61.170 61.300 0.152 0.000 1.129 252 I CB 1.355 39.396 38.000 0.068 0.000 1.288 252 I HN 0.583 nan 8.210 nan 0.000 0.444 253 c N 4.325 122.987 118.600 0.104 0.000 2.366 253 c HA 0.912 5.482 4.570 0.000 0.000 0.345 253 c C 0.744 174.920 174.090 0.143 0.000 1.209 253 c CA -0.436 55.985 56.329 0.155 0.000 2.050 253 c CB 0.819 43.459 42.510 0.217 0.000 2.359 253 c HN 0.971 nan 8.230 nan 0.000 0.527 254 G N 1.326 110.193 108.800 0.113 0.000 2.659 254 G HA2 0.762 4.722 3.960 0.000 0.000 0.296 254 G HA3 0.762 4.722 3.960 0.000 0.000 0.296 254 G C -1.754 173.099 174.900 -0.079 0.000 1.369 254 G CA -0.597 44.491 45.100 -0.020 0.000 0.937 254 G HN 0.869 nan 8.290 nan 0.000 0.485 255 K N 0.813 121.088 120.400 -0.210 0.000 2.570 255 K HA 0.340 4.660 4.320 0.000 0.000 0.256 255 K C -0.717 175.771 176.600 -0.187 0.000 0.939 255 K CA -0.807 55.394 56.287 -0.143 0.000 0.833 255 K CB 1.598 34.045 32.500 -0.088 0.000 1.318 255 K HN 0.394 nan 8.250 nan 0.000 0.433 256 K N 4.098 124.418 120.400 -0.133 0.000 2.401 256 K HA 0.150 4.470 4.320 0.000 0.000 0.278 256 K C -0.123 176.408 176.600 -0.114 0.000 1.018 256 K CA -0.198 56.016 56.287 -0.122 0.000 0.981 256 K CB 0.367 32.818 32.500 -0.082 0.000 0.933 256 K HN 0.476 nan 8.250 nan 0.000 0.477 257 L N 2.648 123.798 121.223 -0.121 0.000 2.349 257 L HA 0.058 4.398 4.340 0.000 0.000 0.275 257 L C 0.748 177.574 176.870 -0.075 0.000 1.115 257 L CA -0.210 54.565 54.840 -0.109 0.000 0.820 257 L CB 0.639 42.618 42.059 -0.133 0.000 1.135 257 L HN 0.613 nan 8.230 nan 0.000 0.445 258 D N 0.961 121.325 120.400 -0.059 0.000 2.354 258 D HA 0.052 4.692 4.640 0.000 0.000 0.209 258 D C 0.305 176.594 176.300 -0.018 0.000 1.015 258 D CA 0.754 54.732 54.000 -0.036 0.000 0.867 258 D CB 0.453 41.233 40.800 -0.032 0.000 0.933 258 D HN 0.431 nan 8.370 nan 0.000 0.520 259 K N -0.837 119.554 120.400 -0.015 0.000 2.711 259 K HA 0.057 4.377 4.320 0.000 0.000 0.294 259 K C -1.581 175.045 176.600 0.044 0.000 1.037 259 K CA -0.711 55.594 56.287 0.029 0.000 0.858 259 K CB 0.063 32.580 32.500 0.027 0.000 1.521 259 K HN -0.172 nan 8.250 nan 0.000 0.386 260 F N 3.021 122.948 119.950 -0.039 0.000 2.543 260 F HA 0.250 4.777 4.527 0.000 0.000 0.375 260 F C -1.844 173.936 175.800 -0.034 0.000 1.075 260 F CA -1.049 56.928 58.000 -0.038 0.000 1.225 260 F CB 0.567 39.547 39.000 -0.033 0.000 1.099 260 F HN 0.313 nan 8.300 nan 0.000 0.561 261 P HA 0.015 nan 4.420 nan 0.000 0.260 261 P C -1.330 175.939 177.300 -0.052 0.000 1.185 261 P CA 0.374 63.325 63.100 -0.249 0.000 0.763 261 P CB 0.319 31.803 31.700 -0.358 0.000 0.776 262 D N 0.000 120.407 120.400 0.011 0.000 6.856 262 D HA 0.000 4.640 4.640 0.000 0.000 0.175 262 D CA 0.000 54.028 54.000 0.047 0.000 0.868 262 D CB 0.000 40.847 40.800 0.078 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683