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_B DATA FIRST_RESID 137 DATA SEQUENCE GRGVKYWFcY STKcYYFIMN KTTWSGcKAN cQHYGVPILK IEDEDELKFL DATA SEQUENCE QRHVIPGNYW IGLSYDKKKK EWAWIDNGPS KLDMKIKKMN FKSRGcVFLS DATA SEQUENCE KARIEDIDcN IPYYcIcGKK LDKFPD 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 137 G C 0.000 174.898 174.900 -0.003 0.000 0.946 137 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 138 R N 0.355 120.857 120.500 0.003 0.000 2.543 138 R HA 0.876 5.216 4.340 0.000 0.000 0.268 138 R C 0.530 176.873 176.300 0.072 0.000 1.067 138 R CA 0.094 56.225 56.100 0.052 0.000 1.142 138 R CB 1.664 32.016 30.300 0.087 0.000 1.110 138 R HN 0.969 nan 8.270 nan 0.000 0.549 139 G N 0.718 109.576 108.800 0.096 0.000 3.508 139 G HA2 0.260 4.220 3.960 0.000 0.000 0.172 139 G HA3 0.260 4.220 3.960 0.000 0.000 0.172 139 G C -1.041 173.921 174.900 0.104 0.000 1.231 139 G CA -0.418 44.736 45.100 0.090 0.000 1.218 139 G HN 0.413 nan 8.290 nan 0.000 0.709 140 V N 1.624 121.597 119.914 0.097 0.000 2.546 140 V HA 0.670 4.790 4.120 0.000 0.000 0.284 140 V C -0.022 176.151 176.094 0.133 0.000 1.050 140 V CA -0.263 62.100 62.300 0.105 0.000 0.981 140 V CB 1.147 33.014 31.823 0.074 0.000 0.990 140 V HN 0.664 nan 8.190 nan 0.000 0.474 141 K N 3.995 124.507 120.400 0.186 0.000 2.569 141 K HA 0.461 4.781 4.320 0.000 0.000 0.259 141 K C -2.126 174.695 176.600 0.368 0.000 0.932 141 K CA -0.626 55.798 56.287 0.229 0.000 0.833 141 K CB 2.566 35.151 32.500 0.141 0.000 1.340 141 K HN 0.789 nan 8.250 nan 0.000 0.429 142 Y N 1.047 121.553 120.300 0.344 0.000 2.588 142 Y HA 0.770 5.320 4.550 0.000 0.000 0.343 142 Y C -1.356 174.844 175.900 0.501 0.000 1.065 142 Y CA -1.117 57.187 58.100 0.340 0.000 1.038 142 Y CB 1.052 39.628 38.460 0.193 0.000 1.297 142 Y HN 0.522 nan 8.280 nan 0.000 0.467 143 W N 2.121 123.560 121.300 0.231 0.000 2.736 143 W HA 0.844 5.504 4.660 0.000 0.000 0.355 143 W C -2.431 174.334 176.519 0.410 0.000 1.102 143 W CA -2.078 55.290 57.345 0.037 0.000 1.164 143 W CB 1.357 30.518 29.460 -0.497 0.000 1.422 143 W HN 0.738 nan 8.180 nan 0.000 0.572 144 F N 0.927 121.127 119.950 0.416 0.000 2.650 144 F HA 0.506 5.033 4.527 0.000 0.000 0.310 144 F C -1.180 174.868 175.800 0.412 0.000 1.112 144 F CA -0.493 57.716 58.000 0.348 0.000 0.986 144 F CB 1.284 40.568 39.000 0.474 0.000 1.285 144 F HN 0.483 nan 8.300 nan 0.000 0.440 145 c N 3.583 122.279 118.600 0.161 0.000 2.562 145 c HA 0.716 5.286 4.570 0.000 0.000 0.332 145 c C -1.284 172.986 174.090 0.299 0.000 1.201 145 c CA -0.934 55.554 56.329 0.265 0.000 1.803 145 c CB 1.424 43.976 42.510 0.069 0.000 2.328 145 c HN 0.762 nan 8.230 nan 0.000 0.500 146 Y N 0.450 120.846 120.300 0.161 0.000 2.504 146 Y HA 0.539 5.089 4.550 0.000 0.000 0.344 146 Y C 0.759 176.595 175.900 -0.107 0.000 1.023 146 Y CA 1.021 59.102 58.100 -0.031 0.000 1.020 146 Y CB 1.829 40.079 38.460 -0.349 0.000 1.282 146 Y HN 0.994 nan 8.280 nan 0.000 0.454 147 S N 1.321 116.712 115.700 -0.514 0.000 4.108 147 S HA -0.353 4.117 4.470 0.000 0.000 0.550 147 S C 0.919 175.425 174.600 -0.157 0.000 1.916 147 S CA 2.778 60.812 58.200 -0.277 0.000 4.207 147 S CB -1.701 61.401 63.200 -0.163 0.000 0.522 147 S HN 1.455 nan 8.310 nan 0.000 0.534 148 T N -0.015 114.480 114.554 -0.099 0.000 3.248 148 T HA 0.622 4.972 4.350 0.000 0.000 0.271 148 T C -0.217 174.416 174.700 -0.112 0.000 1.005 148 T CA 0.143 62.180 62.100 -0.104 0.000 0.902 148 T CB 0.004 68.824 68.868 -0.081 0.000 1.102 148 T HN 0.623 nan 8.240 nan 0.000 0.548 149 K N 0.055 120.390 120.400 -0.108 0.000 2.477 149 K HA 0.693 5.013 4.320 0.000 0.000 0.255 149 K C -1.563 174.893 176.600 -0.239 0.000 0.952 149 K CA -0.786 55.368 56.287 -0.221 0.000 0.826 149 K CB 2.251 34.587 32.500 -0.275 0.000 1.331 149 K HN 0.265 nan 8.250 nan 0.000 0.437 150 c N 2.023 120.420 118.600 -0.338 0.000 2.561 150 c HA 0.653 5.223 4.570 0.000 0.000 0.319 150 c C -1.310 172.549 174.090 -0.384 0.000 1.198 150 c CA -0.864 55.348 56.329 -0.195 0.000 1.665 150 c CB 0.242 42.712 42.510 -0.066 0.000 2.258 150 c HN 0.737 nan 8.230 nan 0.000 0.493 151 Y N -0.634 119.688 120.300 0.037 0.000 2.536 151 Y HA 0.570 5.120 4.550 0.000 0.000 0.347 151 Y C -0.471 175.310 175.900 -0.198 0.000 1.000 151 Y CA -0.801 57.221 58.100 -0.131 0.000 1.051 151 Y CB 0.947 39.236 38.460 -0.286 0.000 1.259 151 Y HN 0.609 nan 8.280 nan 0.000 0.468 152 Y N 1.137 121.368 120.300 -0.115 0.000 2.360 152 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 152 Y C -1.136 174.492 175.900 -0.453 0.000 1.039 152 Y CA -0.831 57.192 58.100 -0.128 0.000 1.109 152 Y CB 1.159 39.587 38.460 -0.055 0.000 1.201 152 Y HN 0.430 nan 8.280 nan 0.000 0.458 153 F N 4.534 124.471 119.950 -0.022 0.000 2.382 153 F HA 0.448 4.975 4.527 0.000 0.000 0.361 153 F C -0.460 175.346 175.800 0.011 0.000 1.109 153 F CA -0.633 57.313 58.000 -0.090 0.000 1.031 153 F CB 0.766 39.494 39.000 -0.453 0.000 1.234 153 F HN 0.203 nan 8.300 nan 0.000 0.445 154 I N 5.039 125.763 120.570 0.257 0.000 2.304 154 I HA 0.216 4.386 4.170 0.000 0.000 0.291 154 I C 0.382 176.599 176.117 0.167 0.000 1.018 154 I CA -0.206 61.214 61.300 0.200 0.000 1.260 154 I CB 1.168 39.284 38.000 0.193 0.000 1.390 154 I HN 0.580 nan 8.210 nan 0.000 0.475 155 M N 5.135 124.754 119.600 0.032 0.000 2.576 155 M HA 0.193 4.673 4.480 0.000 0.000 0.322 155 M C -0.090 176.180 176.300 -0.050 0.000 1.184 155 M CA -0.061 55.053 55.300 -0.309 0.000 0.967 155 M CB -1.038 31.351 32.600 -0.353 0.000 1.372 155 M HN 0.514 nan 8.290 nan 0.000 0.509 156 N N 1.214 119.996 118.700 0.138 0.000 2.482 156 N HA 0.347 5.087 4.740 0.000 0.000 0.279 156 N C -0.695 174.998 175.510 0.305 0.000 1.182 156 N CA -0.475 52.696 53.050 0.201 0.000 0.969 156 N CB 1.565 40.134 38.487 0.137 0.000 1.201 156 N HN 0.062 nan 8.380 nan 0.000 0.523 157 K N 0.056 120.605 120.400 0.247 0.000 2.183 157 K HA 0.383 4.703 4.320 0.000 0.000 0.274 157 K C -0.571 176.127 176.600 0.163 0.000 1.009 157 K CA -0.364 56.042 56.287 0.199 0.000 0.888 157 K CB 1.598 34.141 32.500 0.071 0.000 1.078 157 K HN 0.518 nan 8.250 nan 0.000 0.459 158 T N 0.566 115.254 114.554 0.225 0.000 2.864 158 T HA 0.262 4.612 4.350 0.000 0.000 0.299 158 T C -0.602 174.288 174.700 0.318 0.000 1.166 158 T CA -0.663 61.559 62.100 0.204 0.000 1.007 158 T CB 1.314 70.281 68.868 0.165 0.000 1.219 158 T HN 0.733 nan 8.240 nan 0.000 0.506 159 T N 0.211 114.880 114.554 0.192 0.000 2.795 159 T HA 0.078 4.428 4.350 0.000 0.000 0.314 159 T C 1.218 175.876 174.700 -0.071 0.000 1.069 159 T CA 0.002 62.201 62.100 0.164 0.000 1.071 159 T CB 0.256 69.152 68.868 0.046 0.000 0.988 159 T HN 0.777 nan 8.240 nan 0.000 0.543 160 W N 1.421 122.172 121.300 -0.916 0.000 2.290 160 W HA -0.269 4.391 4.660 0.000 0.000 0.318 160 W C 2.779 179.035 176.519 -0.438 0.000 1.248 160 W CA 3.173 59.758 57.345 -1.266 0.000 1.263 160 W CB -0.741 27.951 29.460 -1.278 0.000 1.147 160 W HN 0.883 nan 8.180 nan 0.000 0.494 161 S N -0.808 114.807 115.700 -0.140 0.000 2.461 161 S HA 0.035 4.505 4.470 0.000 0.000 0.228 161 S C 1.965 176.427 174.600 -0.230 0.000 1.005 161 S CA 1.073 59.150 58.200 -0.206 0.000 0.942 161 S CB -0.974 62.264 63.200 0.062 0.000 0.776 161 S HN 0.316 nan 8.310 nan 0.000 0.514 162 G N 0.415 109.130 108.800 -0.141 0.000 2.448 162 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 162 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 162 G C 1.663 176.505 174.900 -0.097 0.000 1.135 162 G CA 0.713 45.764 45.100 -0.082 0.000 0.784 162 G HN 0.633 nan 8.290 nan 0.000 0.543 163 c N 0.129 118.635 118.600 -0.156 0.000 2.476 163 c HA 0.165 4.735 4.570 0.000 0.000 0.278 163 c C 2.662 176.608 174.090 -0.240 0.000 1.274 163 c CA 1.647 57.908 56.329 -0.113 0.000 1.713 163 c CB -0.698 41.791 42.510 -0.035 0.000 2.039 163 c HN 0.450 nan 8.230 nan 0.000 0.484 164 K N 0.640 120.732 120.400 -0.513 0.000 2.044 164 K HA -0.164 4.156 4.320 0.000 0.000 0.210 164 K C 2.147 178.606 176.600 -0.234 0.000 1.049 164 K CA 1.946 57.951 56.287 -0.470 0.000 0.927 164 K CB -0.452 31.597 32.500 -0.752 0.000 0.713 164 K HN 0.544 nan 8.250 nan 0.000 0.443 165 A N 0.961 123.662 122.820 -0.198 0.000 1.972 165 A HA -0.167 4.153 4.320 0.000 0.000 0.219 165 A C 1.659 179.183 177.584 -0.100 0.000 1.169 165 A CA 1.840 53.804 52.037 -0.123 0.000 0.635 165 A CB -0.602 18.334 19.000 -0.106 0.000 0.810 165 A HN 0.542 nan 8.150 nan 0.000 0.446 166 N N -1.125 117.523 118.700 -0.087 0.000 2.333 166 N HA -0.078 4.662 4.740 0.000 0.000 0.178 166 N C 1.531 177.029 175.510 -0.019 0.000 1.018 166 N CA 1.007 54.019 53.050 -0.062 0.000 0.882 166 N CB -0.231 38.258 38.487 0.003 0.000 0.984 166 N HN 0.471 nan 8.380 nan 0.000 0.434 167 c N 0.573 119.170 118.600 -0.004 0.000 2.425 167 c HA -0.054 4.516 4.570 0.000 0.000 0.277 167 c C 2.734 176.824 174.090 -0.001 0.000 1.280 167 c CA 0.627 56.973 56.329 0.029 0.000 1.744 167 c CB -0.817 41.704 42.510 0.019 0.000 1.989 167 c HN 0.454 nan 8.230 nan 0.000 0.491 168 Q N 0.451 120.227 119.800 -0.040 0.000 2.084 168 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 168 Q C 1.929 177.878 176.000 -0.085 0.000 0.978 168 Q CA 1.870 57.645 55.803 -0.047 0.000 0.844 168 Q CB -0.780 27.930 28.738 -0.048 0.000 0.898 168 Q HN 0.828 nan 8.270 nan 0.000 0.426 169 H N -1.259 117.662 119.070 -0.249 0.000 2.394 169 H HA -0.193 4.363 4.556 0.000 0.000 0.297 169 H C 0.599 175.633 175.328 -0.491 0.000 1.113 169 H CA 2.008 57.812 56.048 -0.407 0.000 1.277 169 H CB -0.101 29.320 29.762 -0.569 0.000 1.370 169 H HN 0.331 nan 8.280 nan 0.000 0.506 170 Y N -0.797 119.396 120.300 -0.178 0.000 2.466 170 Y HA 0.248 4.798 4.550 0.000 0.000 0.272 170 Y C 1.871 177.695 175.900 -0.128 0.000 1.169 170 Y CA 0.289 58.246 58.100 -0.238 0.000 1.285 170 Y CB 0.050 38.256 38.460 -0.424 0.000 1.078 170 Y HN 0.388 nan 8.280 nan 0.000 0.523 171 G N 0.639 109.431 108.800 -0.013 0.000 2.221 171 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 171 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 171 G C -0.507 174.411 174.900 0.030 0.000 1.041 171 G CA 0.443 45.538 45.100 -0.007 0.000 0.807 171 G HN 0.174 nan 8.290 nan 0.000 0.502 172 V N 0.245 120.197 119.914 0.063 0.000 2.445 172 V HA 0.366 4.486 4.120 0.000 0.000 0.283 172 V C -1.996 174.137 176.094 0.065 0.000 1.014 172 V CA -1.648 60.699 62.300 0.079 0.000 0.852 172 V CB 2.192 34.130 31.823 0.191 0.000 1.021 172 V HN 0.117 nan 8.190 nan 0.000 0.435 173 P HA 0.167 nan 4.420 nan 0.000 0.270 173 P C 0.371 177.710 177.300 0.066 0.000 1.223 173 P CA -0.212 62.913 63.100 0.042 0.000 0.785 173 P CB 0.771 32.499 31.700 0.048 0.000 0.923 174 I N 2.253 122.854 120.570 0.051 0.000 2.845 174 I HA -0.113 4.057 4.170 0.000 0.000 0.296 174 I C 0.252 176.480 176.117 0.184 0.000 1.216 174 I CA -0.263 61.087 61.300 0.083 0.000 1.438 174 I CB 0.192 38.174 38.000 -0.031 0.000 1.342 174 I HN 0.181 nan 8.210 nan 0.000 0.577 175 L N 8.662 130.020 121.223 0.225 0.000 2.578 175 L HA -0.016 4.324 4.340 0.000 0.000 0.279 175 L C -0.134 176.942 176.870 0.343 0.000 1.227 175 L CA 0.882 55.876 54.840 0.256 0.000 0.900 175 L CB 0.034 42.265 42.059 0.287 0.000 1.144 175 L HN 0.621 nan 8.230 nan 0.000 0.496 176 K N 5.988 126.516 120.400 0.212 0.000 2.244 176 K HA 0.529 4.849 4.320 0.000 0.000 0.260 176 K C -1.091 175.436 176.600 -0.123 0.000 0.951 176 K CA -0.597 55.728 56.287 0.063 0.000 0.826 176 K CB 0.861 33.332 32.500 -0.047 0.000 1.108 176 K HN 0.685 nan 8.250 nan 0.000 0.433 177 I N 4.548 124.915 120.570 -0.337 0.000 2.331 177 I HA 0.099 4.269 4.170 0.000 0.000 0.292 177 I C 1.008 176.935 176.117 -0.317 0.000 0.998 177 I CA -0.586 60.619 61.300 -0.159 0.000 1.267 177 I CB 1.664 39.714 38.000 0.084 0.000 1.386 177 I HN 0.744 nan 8.210 nan 0.000 0.476 178 E N 3.876 123.986 120.200 -0.150 0.000 2.086 178 E HA -0.041 4.309 4.350 0.000 0.000 0.190 178 E C -0.188 176.358 176.600 -0.091 0.000 0.975 178 E CA 1.003 57.308 56.400 -0.158 0.000 0.813 178 E CB 0.111 29.756 29.700 -0.091 0.000 0.768 178 E HN 0.809 nan 8.360 nan 0.000 0.457 179 D N -1.945 118.442 120.400 -0.023 0.000 2.759 179 D HA 0.066 4.706 4.640 0.000 0.000 0.321 179 D C 0.627 176.952 176.300 0.042 0.000 1.267 179 D CA -0.632 53.374 54.000 0.010 0.000 0.933 179 D CB 0.421 41.227 40.800 0.010 0.000 1.431 179 D HN -0.176 nan 8.370 nan 0.000 0.504 180 E N -0.697 119.529 120.200 0.043 0.000 2.106 180 E HA -0.168 4.182 4.350 0.000 0.000 0.192 180 E C 0.667 177.301 176.600 0.057 0.000 0.984 180 E CA 1.111 57.541 56.400 0.050 0.000 0.806 180 E CB 0.031 29.753 29.700 0.037 0.000 0.750 180 E HN 0.360 nan 8.360 nan 0.000 0.458 181 D N 0.671 121.104 120.400 0.056 0.000 2.116 181 D HA -0.231 4.409 4.640 0.000 0.000 0.193 181 D C 1.755 178.116 176.300 0.102 0.000 0.998 181 D CA 1.169 55.212 54.000 0.071 0.000 0.836 181 D CB -0.265 40.572 40.800 0.063 0.000 0.951 181 D HN 0.354 nan 8.370 nan 0.000 0.449 182 E N -0.079 120.181 120.200 0.100 0.000 2.072 182 E HA -0.161 4.189 4.350 0.000 0.000 0.191 182 E C 2.191 178.886 176.600 0.159 0.000 0.985 182 E CA 0.348 56.835 56.400 0.146 0.000 0.801 182 E CB -0.059 29.722 29.700 0.134 0.000 0.750 182 E HN 0.095 nan 8.360 nan 0.000 0.452 183 L N 1.539 122.829 121.223 0.112 0.000 2.017 183 L HA -0.204 4.136 4.340 0.000 0.000 0.208 183 L C 2.063 178.963 176.870 0.050 0.000 1.073 183 L CA 1.847 56.741 54.840 0.090 0.000 0.745 183 L CB -0.375 41.738 42.059 0.090 0.000 0.894 183 L HN -0.063 nan 8.230 nan 0.000 0.432 184 K N -0.453 119.978 120.400 0.052 0.000 2.020 184 K HA -0.254 4.066 4.320 0.000 0.000 0.212 184 K C 2.203 178.800 176.600 -0.006 0.000 1.050 184 K CA 2.212 58.512 56.287 0.022 0.000 0.929 184 K CB -1.124 31.399 32.500 0.038 0.000 0.714 184 K HN 0.451 nan 8.250 nan 0.000 0.443 185 F N 2.021 121.912 119.950 -0.099 0.000 2.126 185 F HA -0.176 4.351 4.527 0.000 0.000 0.299 185 F C 2.018 177.699 175.800 -0.199 0.000 1.096 185 F CA 1.265 59.150 58.000 -0.191 0.000 1.255 185 F CB -0.369 38.458 39.000 -0.288 0.000 0.997 185 F HN -0.097 nan 8.300 nan 0.000 0.479 186 L N -0.021 121.034 121.223 -0.279 0.000 2.131 186 L HA -0.224 4.116 4.340 0.000 0.000 0.210 186 L C 2.507 179.179 176.870 -0.330 0.000 1.092 186 L CA 1.428 56.040 54.840 -0.380 0.000 0.759 186 L CB -0.770 41.217 42.059 -0.121 0.000 0.903 186 L HN 0.271 nan 8.230 nan 0.000 0.435 187 Q N -0.511 119.160 119.800 -0.215 0.000 2.167 187 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 187 Q C 2.288 178.158 176.000 -0.218 0.000 0.970 187 Q CA 1.072 56.775 55.803 -0.166 0.000 0.855 187 Q CB 0.057 28.742 28.738 -0.087 0.000 0.911 187 Q HN 0.447 nan 8.270 nan 0.000 0.438 188 R N -0.961 119.368 120.500 -0.285 0.000 2.119 188 R HA -0.097 4.243 4.340 0.000 0.000 0.222 188 R C 1.949 178.027 176.300 -0.370 0.000 1.088 188 R CA 1.245 57.178 56.100 -0.279 0.000 0.984 188 R CB -0.101 30.050 30.300 -0.248 0.000 0.884 188 R HN 0.354 nan 8.270 nan 0.000 0.447 189 H N 0.145 118.814 119.070 -0.669 0.000 2.384 189 H HA 0.132 4.688 4.556 0.000 0.000 0.300 189 H C 0.367 175.325 175.328 -0.617 0.000 1.057 189 H CA 0.393 55.987 56.048 -0.757 0.000 1.370 189 H CB 0.068 29.133 29.762 -1.161 0.000 1.417 189 H HN -0.174 nan 8.280 nan 0.000 0.527 190 V N 1.982 121.505 119.914 -0.651 0.000 2.763 190 V HA -0.018 4.102 4.120 0.000 0.000 0.306 190 V C 0.557 176.428 176.094 -0.372 0.000 1.059 190 V CA 0.173 62.100 62.300 -0.621 0.000 1.138 190 V CB 0.417 31.934 31.823 -0.510 0.000 0.940 190 V HN 0.331 nan 8.190 nan 0.000 0.489 191 I N 7.589 128.024 120.570 -0.225 0.000 2.648 191 I HA 0.152 4.322 4.170 0.000 0.000 0.284 191 I C -1.876 174.295 176.117 0.090 0.000 1.153 191 I CA -1.324 59.930 61.300 -0.076 0.000 1.426 191 I CB 0.734 38.714 38.000 -0.034 0.000 1.381 191 I HN 0.529 nan 8.210 nan 0.000 0.571 192 P HA 0.084 nan 4.420 nan 0.000 0.260 192 P C -0.018 177.349 177.300 0.111 0.000 1.172 192 P CA 0.398 63.533 63.100 0.059 0.000 0.760 192 P CB 0.379 32.082 31.700 0.005 0.000 0.773 193 G N 2.615 111.485 108.800 0.117 0.000 2.317 193 G HA2 0.224 4.184 3.960 0.000 0.000 0.293 193 G HA3 0.224 4.184 3.960 0.000 0.000 0.293 193 G C -1.797 172.999 174.900 -0.173 0.000 1.287 193 G CA -0.892 44.155 45.100 -0.089 0.000 0.850 193 G HN 0.438 nan 8.290 nan 0.000 0.515 194 N N -0.556 117.779 118.700 -0.608 0.000 2.372 194 N HA 0.660 5.400 4.740 0.000 0.000 0.291 194 N C -1.785 173.282 175.510 -0.739 0.000 1.024 194 N CA -0.426 52.195 53.050 -0.716 0.000 0.873 194 N CB 1.867 39.332 38.487 -1.703 0.000 1.206 194 N HN 0.443 nan 8.380 nan 0.000 0.486 195 Y N 0.286 120.483 120.300 -0.173 0.000 2.346 195 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 195 Y C -0.470 175.551 175.900 0.202 0.000 0.985 195 Y CA -1.028 57.118 58.100 0.077 0.000 1.112 195 Y CB 0.772 39.380 38.460 0.247 0.000 1.170 195 Y HN 0.488 nan 8.280 nan 0.000 0.447 196 W N 5.505 127.091 121.300 0.476 0.000 2.187 196 W HA 0.393 5.053 4.660 0.000 0.000 0.348 196 W C 0.293 177.074 176.519 0.436 0.000 1.282 196 W CA -0.246 57.401 57.345 0.503 0.000 1.271 196 W CB 0.435 30.155 29.460 0.432 0.000 1.170 196 W HN 0.403 nan 8.180 nan 0.000 0.583 197 I N -0.728 120.328 120.570 0.809 0.000 3.074 197 I HA 0.696 4.866 4.170 0.000 0.000 0.310 197 I C 0.506 177.050 176.117 0.710 0.000 1.153 197 I CA -1.483 60.184 61.300 0.612 0.000 0.993 197 I CB 1.858 40.176 38.000 0.530 0.000 1.237 197 I HN 0.478 nan 8.210 nan 0.000 0.443 198 G N 3.162 112.339 108.800 0.628 0.000 3.284 198 G HA2 0.422 4.382 3.960 0.000 0.000 0.251 198 G HA3 0.422 4.382 3.960 0.000 0.000 0.251 198 G C -0.745 174.510 174.900 0.592 0.000 0.913 198 G CA 0.079 45.579 45.100 0.665 0.000 1.947 198 G HN 0.425 nan 8.290 nan 0.000 0.635 199 L N 1.786 123.236 121.223 0.377 0.000 2.446 199 L HA 0.679 5.019 4.340 0.000 0.000 0.268 199 L C -0.289 176.616 176.870 0.059 0.000 0.975 199 L CA -0.618 54.178 54.840 -0.073 0.000 0.848 199 L CB 1.908 43.620 42.059 -0.579 0.000 1.225 199 L HN 0.180 nan 8.230 nan 0.000 0.410 200 S N 2.924 118.601 115.700 -0.038 0.000 2.564 200 S HA 0.532 5.002 4.470 0.000 0.000 0.274 200 S C -1.013 173.301 174.600 -0.477 0.000 1.124 200 S CA -0.729 57.276 58.200 -0.325 0.000 0.869 200 S CB 1.138 63.722 63.200 -1.026 0.000 1.105 200 S HN 0.458 nan 8.310 nan 0.000 0.472 201 Y N 2.105 121.747 120.300 -1.097 0.000 2.402 201 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 201 Y C 0.102 175.612 175.900 -0.649 0.000 1.076 201 Y CA -0.015 57.315 58.100 -1.282 0.000 1.299 201 Y CB 0.628 38.196 38.460 -1.486 0.000 1.197 201 Y HN 0.804 nan 8.280 nan 0.000 0.517 202 D N 6.010 125.748 120.400 -1.104 0.000 2.411 202 D HA 0.093 4.733 4.640 0.000 0.000 0.225 202 D C 0.652 176.540 176.300 -0.688 0.000 1.156 202 D CA -0.058 53.538 54.000 -0.674 0.000 0.874 202 D CB 1.071 41.601 40.800 -0.450 0.000 1.034 202 D HN 0.665 nan 8.370 nan 0.000 0.502 203 K N 2.894 123.067 120.400 -0.378 0.000 2.001 203 K HA -0.173 4.147 4.320 0.000 0.000 0.214 203 K C 1.852 178.348 176.600 -0.173 0.000 1.050 203 K CA 1.418 57.596 56.287 -0.182 0.000 0.934 203 K CB 0.186 32.633 32.500 -0.088 0.000 0.718 203 K HN 0.291 nan 8.250 nan 0.000 0.443 204 K N 0.207 120.515 120.400 -0.154 0.000 2.052 204 K HA -0.226 4.094 4.320 0.000 0.000 0.215 204 K C 1.163 177.694 176.600 -0.115 0.000 1.053 204 K CA 2.292 58.513 56.287 -0.110 0.000 0.934 204 K CB -0.100 32.345 32.500 -0.093 0.000 0.717 204 K HN 0.172 nan 8.250 nan 0.000 0.450 205 K N 0.304 120.606 120.400 -0.163 0.000 2.478 205 K HA 0.179 4.499 4.320 0.000 0.000 0.205 205 K C -0.685 175.805 176.600 -0.183 0.000 1.033 205 K CA -0.155 56.051 56.287 -0.135 0.000 1.091 205 K CB 0.734 33.172 32.500 -0.104 0.000 0.844 205 K HN 0.000 nan 8.250 nan 0.000 0.507 206 K N 1.426 121.657 120.400 -0.282 0.000 3.150 206 K HA -0.237 4.083 4.320 0.000 0.000 0.267 206 K C -1.031 175.387 176.600 -0.302 0.000 1.028 206 K CA 0.891 57.019 56.287 -0.265 0.000 0.753 206 K CB -1.653 30.832 32.500 -0.024 0.000 1.288 206 K HN 0.456 nan 8.250 nan 0.000 0.473 207 E N -0.969 118.841 120.200 -0.650 0.000 2.413 207 E HA 0.338 4.688 4.350 0.000 0.000 0.277 207 E C -0.972 175.299 176.600 -0.548 0.000 0.958 207 E CA -1.025 55.171 56.400 -0.339 0.000 0.779 207 E CB 0.915 30.544 29.700 -0.118 0.000 1.278 207 E HN 0.145 nan 8.360 nan 0.000 0.456 208 W N 1.258 122.521 121.300 -0.062 0.000 2.266 208 W HA 0.498 5.158 4.660 0.000 0.000 0.317 208 W C 0.022 176.456 176.519 -0.141 0.000 1.310 208 W CA 0.081 57.390 57.345 -0.060 0.000 1.207 208 W CB 1.075 30.552 29.460 0.028 0.000 1.199 208 W HN 0.430 nan 8.180 nan 0.000 0.544 209 A N 3.964 126.788 122.820 0.007 0.000 2.449 209 A HA 0.679 4.999 4.320 0.000 0.000 0.302 209 A C -1.453 176.129 177.584 -0.003 0.000 1.048 209 A CA -0.930 51.113 52.037 0.009 0.000 0.708 209 A CB 0.511 19.508 19.000 -0.004 0.000 1.274 209 A HN 0.689 nan 8.150 nan 0.000 0.410 210 W N 1.435 122.838 121.300 0.173 0.000 2.030 210 W HA 0.266 4.926 4.660 0.000 0.000 0.360 210 W C 1.646 178.273 176.519 0.179 0.000 1.370 210 W CA -0.293 57.166 57.345 0.190 0.000 1.433 210 W CB 0.330 29.884 29.460 0.156 0.000 1.204 210 W HN 0.603 nan 8.180 nan 0.000 0.649 211 I N 1.881 122.770 120.570 0.532 0.000 2.127 211 I HA -0.277 3.893 4.170 0.000 0.000 0.241 211 I C 1.582 177.846 176.117 0.245 0.000 1.075 211 I CA 2.176 63.690 61.300 0.356 0.000 1.334 211 I CB -0.998 37.197 38.000 0.324 0.000 1.040 211 I HN 0.543 nan 8.210 nan 0.000 0.405 212 D N -0.272 120.262 120.400 0.222 0.000 2.338 212 D HA -0.106 4.534 4.640 0.000 0.000 0.239 212 D C 0.603 176.988 176.300 0.142 0.000 1.095 212 D CA 0.129 54.215 54.000 0.144 0.000 0.888 212 D CB -1.453 39.407 40.800 0.099 0.000 0.899 212 D HN 0.566 nan 8.370 nan 0.000 0.525 213 N N -1.149 117.662 118.700 0.187 0.000 2.693 213 N HA -0.156 4.584 4.740 0.000 0.000 0.249 213 N C 0.316 175.918 175.510 0.152 0.000 1.119 213 N CA 0.503 53.648 53.050 0.159 0.000 0.717 213 N CB -0.930 37.614 38.487 0.096 0.000 1.071 213 N HN 0.515 nan 8.380 nan 0.000 0.555 214 G N 0.023 108.930 108.800 0.179 0.000 2.509 214 G HA2 0.648 4.608 3.960 0.000 0.000 0.328 214 G HA3 0.648 4.608 3.960 0.000 0.000 0.328 214 G C -2.479 172.529 174.900 0.180 0.000 1.194 214 G CA -1.018 44.161 45.100 0.131 0.000 0.967 214 G HN -0.074 nan 8.290 nan 0.000 0.488 215 P HA 0.277 nan 4.420 nan 0.000 0.274 215 P C -0.481 176.829 177.300 0.016 0.000 1.237 215 P CA -0.119 63.061 63.100 0.133 0.000 0.793 215 P CB 1.731 33.480 31.700 0.082 0.000 0.977 216 S N 0.013 115.734 115.700 0.036 0.000 2.542 216 S HA 0.298 4.768 4.470 0.000 0.000 0.293 216 S C 0.921 175.523 174.600 0.003 0.000 1.089 216 S CA -0.729 57.394 58.200 -0.129 0.000 0.961 216 S CB 1.220 64.208 63.200 -0.354 0.000 1.062 216 S HN 0.255 nan 8.310 nan 0.000 0.483 217 K N 1.743 122.125 120.400 -0.029 0.000 2.360 217 K HA 0.044 4.364 4.320 0.000 0.000 0.201 217 K C 1.300 177.924 176.600 0.040 0.000 1.046 217 K CA 0.716 57.008 56.287 0.009 0.000 0.945 217 K CB -0.179 32.318 32.500 -0.004 0.000 0.750 217 K HN 0.463 nan 8.250 nan 0.000 0.464 218 L N 0.935 122.195 121.223 0.063 0.000 2.552 218 L HA -0.061 4.279 4.340 0.000 0.000 0.227 218 L C 0.771 177.733 176.870 0.153 0.000 1.146 218 L CA 1.314 56.225 54.840 0.118 0.000 0.858 218 L CB -0.117 42.050 42.059 0.181 0.000 0.969 218 L HN 0.084 nan 8.230 nan 0.000 0.451 219 D N -0.807 119.697 120.400 0.173 0.000 2.117 219 D HA -0.253 4.387 4.640 0.000 0.000 0.197 219 D C 2.116 178.450 176.300 0.057 0.000 0.987 219 D CA 1.376 55.474 54.000 0.163 0.000 0.829 219 D CB -0.047 40.869 40.800 0.193 0.000 0.961 219 D HN 0.353 nan 8.370 nan 0.000 0.460 220 M N 0.297 119.920 119.600 0.040 0.000 2.117 220 M HA -0.175 4.305 4.480 0.000 0.000 0.262 220 M C 2.041 178.323 176.300 -0.031 0.000 1.065 220 M CA 1.393 56.696 55.300 0.005 0.000 1.114 220 M CB 0.133 32.739 32.600 0.009 0.000 1.361 220 M HN -0.170 nan 8.290 nan 0.000 0.408 221 K N 0.448 120.834 120.400 -0.024 0.000 2.032 221 K HA -0.179 4.141 4.320 0.000 0.000 0.209 221 K C 1.713 178.229 176.600 -0.140 0.000 1.048 221 K CA 1.723 57.977 56.287 -0.055 0.000 0.927 221 K CB -0.289 32.200 32.500 -0.019 0.000 0.712 221 K HN 0.384 nan 8.250 nan 0.000 0.441 222 I N 1.631 122.108 120.570 -0.155 0.000 2.179 222 I HA -0.317 3.853 4.170 0.000 0.000 0.242 222 I C 2.217 178.044 176.117 -0.484 0.000 1.088 222 I CA 1.576 62.650 61.300 -0.376 0.000 1.357 222 I CB -0.203 37.633 38.000 -0.273 0.000 1.051 222 I HN 0.192 nan 8.210 nan 0.000 0.409 223 K N 1.045 121.292 120.400 -0.255 0.000 2.280 223 K HA -0.143 4.177 4.320 0.000 0.000 0.202 223 K C 1.758 178.239 176.600 -0.199 0.000 1.047 223 K CA 1.293 57.458 56.287 -0.204 0.000 0.942 223 K CB -0.257 32.200 32.500 -0.072 0.000 0.739 223 K HN 0.212 nan 8.250 nan 0.000 0.457 224 K N 0.171 120.456 120.400 -0.191 0.000 2.418 224 K HA 0.126 4.446 4.320 0.000 0.000 0.195 224 K C 1.572 178.064 176.600 -0.180 0.000 1.035 224 K CA 0.542 56.743 56.287 -0.143 0.000 1.003 224 K CB 0.031 32.474 32.500 -0.095 0.000 0.793 224 K HN 0.205 nan 8.250 nan 0.000 0.494 225 M N 0.465 119.873 119.600 -0.321 0.000 2.595 225 M HA -0.018 4.462 4.480 0.000 0.000 0.248 225 M C -0.672 175.496 176.300 -0.219 0.000 1.119 225 M CA 0.608 55.718 55.300 -0.317 0.000 1.079 225 M CB -0.123 32.163 32.600 -0.524 0.000 1.472 225 M HN 0.138 nan 8.290 nan 0.000 0.501 226 N N -0.139 118.431 118.700 -0.217 0.000 2.738 226 N HA -0.177 4.563 4.740 0.000 0.000 0.249 226 N C -1.005 174.558 175.510 0.088 0.000 1.047 226 N CA 0.024 53.038 53.050 -0.060 0.000 0.707 226 N CB -1.445 37.034 38.487 -0.012 0.000 0.937 226 N HN 0.143 nan 8.380 nan 0.000 0.545 227 F N 0.809 120.697 119.950 -0.103 0.000 2.586 227 F HA 0.008 4.535 4.527 0.000 0.000 0.344 227 F C 2.072 177.896 175.800 0.040 0.000 1.188 227 F CA -0.298 57.644 58.000 -0.096 0.000 1.359 227 F CB 0.423 39.218 39.000 -0.341 0.000 1.129 227 F HN 0.049 nan 8.300 nan 0.000 0.609 228 K N 0.362 120.916 120.400 0.257 0.000 2.296 228 K HA -0.038 4.282 4.320 0.000 0.000 0.200 228 K C 0.525 177.160 176.600 0.060 0.000 1.048 228 K CA 1.098 57.466 56.287 0.137 0.000 0.966 228 K CB 0.001 32.539 32.500 0.063 0.000 0.754 228 K HN 0.703 nan 8.250 nan 0.000 0.466 229 S N 0.732 116.516 115.700 0.139 0.000 4.195 229 S HA -0.114 4.356 4.470 0.000 0.000 0.407 229 S C -0.952 172.858 174.600 -1.316 0.000 0.916 229 S CA 0.398 58.163 58.200 -0.724 0.000 1.111 229 S CB -1.183 61.710 63.200 -0.511 0.000 0.789 229 S HN 0.402 nan 8.310 nan 0.000 0.541 230 R N 0.841 120.825 120.500 -0.861 0.000 4.828 230 R HA 0.486 4.826 4.340 0.000 0.000 0.253 230 R C 0.515 176.718 176.300 -0.162 0.000 1.005 230 R CA 1.168 57.036 56.100 -0.385 0.000 1.405 230 R CB 0.281 30.459 30.300 -0.203 0.000 1.224 230 R HN 2.147 nan 8.270 nan 0.000 0.617 231 G N 2.139 110.840 108.800 -0.165 0.000 2.525 231 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 231 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 231 G C -0.714 174.122 174.900 -0.106 0.000 1.238 231 G CA -0.033 45.011 45.100 -0.093 0.000 0.926 231 G HN 0.953 nan 8.290 nan 0.000 0.574 232 c N -1.721 116.918 118.600 0.064 0.000 3.154 232 c HA 0.796 5.366 4.570 0.000 0.000 0.312 232 c C 0.164 174.486 174.090 0.386 0.000 1.349 232 c CA -0.373 55.949 56.329 -0.011 0.000 1.518 232 c CB 1.579 43.655 42.510 -0.724 0.000 1.934 232 c HN 0.920 nan 8.230 nan 0.000 0.462 233 V N 1.729 121.870 119.914 0.378 0.000 2.555 233 V HA 0.689 4.809 4.120 0.000 0.000 0.302 233 V C -0.602 175.836 176.094 0.572 0.000 1.038 233 V CA -0.247 62.190 62.300 0.229 0.000 0.887 233 V CB 1.282 33.044 31.823 -0.102 0.000 0.991 233 V HN 0.780 nan 8.190 nan 0.000 0.434 234 F N 3.704 123.796 119.950 0.236 0.000 2.579 234 F HA 0.880 5.407 4.527 0.000 0.000 0.324 234 F C -1.001 174.810 175.800 0.019 0.000 1.058 234 F CA -1.330 56.727 58.000 0.095 0.000 0.944 234 F CB 1.677 40.422 39.000 -0.424 0.000 1.245 234 F HN 0.461 nan 8.300 nan 0.000 0.477 235 L N 2.551 123.885 121.223 0.185 0.000 2.334 235 L HA 0.827 5.167 4.340 0.000 0.000 0.273 235 L C -0.523 176.484 176.870 0.229 0.000 1.013 235 L CA -0.315 54.587 54.840 0.104 0.000 0.816 235 L CB 1.833 43.993 42.059 0.168 0.000 1.278 235 L HN 1.094 nan 8.230 nan 0.000 0.431 236 S N 2.301 118.070 115.700 0.115 0.000 2.811 236 S HA 0.486 4.956 4.470 0.000 0.000 0.311 236 S C 0.405 175.038 174.600 0.055 0.000 1.152 236 S CA -0.838 57.444 58.200 0.138 0.000 0.864 236 S CB 1.714 64.983 63.200 0.115 0.000 1.226 236 S HN 0.712 nan 8.310 nan 0.000 0.541 237 K N 0.109 120.529 120.400 0.033 0.000 2.097 237 K HA 0.075 4.395 4.320 0.000 0.000 0.205 237 K C 2.225 178.814 176.600 -0.018 0.000 1.050 237 K CA 1.253 57.531 56.287 -0.016 0.000 0.938 237 K CB -0.537 31.943 32.500 -0.033 0.000 0.718 237 K HN 0.640 nan 8.250 nan 0.000 0.442 238 A N 1.951 124.767 122.820 -0.007 0.000 1.929 238 A HA -0.083 4.237 4.320 0.000 0.000 0.216 238 A C 0.982 178.557 177.584 -0.015 0.000 1.176 238 A CA 0.792 52.822 52.037 -0.011 0.000 0.628 238 A CB -0.154 18.843 19.000 -0.005 0.000 0.816 238 A HN 0.387 nan 8.150 nan 0.000 0.444 239 R N -1.643 118.843 120.500 -0.023 0.000 2.756 239 R HA 0.626 4.966 4.340 0.000 0.000 0.273 239 R C -1.152 175.092 176.300 -0.093 0.000 1.030 239 R CA -0.667 55.407 56.100 -0.043 0.000 0.887 239 R CB 0.429 30.703 30.300 -0.044 0.000 1.274 239 R HN 0.326 nan 8.270 nan 0.000 0.461 240 I N -2.026 118.488 120.570 -0.094 0.000 2.525 240 I HA 0.690 4.860 4.170 0.000 0.000 0.301 240 I C -0.616 175.314 176.117 -0.313 0.000 0.992 240 I CA -0.661 60.520 61.300 -0.198 0.000 1.162 240 I CB 2.031 40.026 38.000 -0.008 0.000 1.332 240 I HN 0.732 nan 8.210 nan 0.000 0.458 241 E N 3.183 122.920 120.200 -0.771 0.000 2.372 241 E HA 0.207 4.557 4.350 0.000 0.000 0.279 241 E C -1.853 174.157 176.600 -0.982 0.000 0.946 241 E CA -0.774 55.113 56.400 -0.856 0.000 0.769 241 E CB 2.046 31.339 29.700 -0.677 0.000 1.230 241 E HN 0.830 nan 8.360 nan 0.000 0.442 242 D N 3.662 123.387 120.400 -1.126 0.000 2.302 242 D HA 0.463 5.103 4.640 0.000 0.000 0.248 242 D C 0.059 176.325 176.300 -0.057 0.000 1.094 242 D CA -0.142 53.504 54.000 -0.590 0.000 0.897 242 D CB 1.814 42.253 40.800 -0.601 0.000 1.200 242 D HN 0.511 nan 8.370 nan 0.000 0.429 243 I N -0.524 120.172 120.570 0.211 0.000 3.176 243 I HA 0.117 4.287 4.170 0.000 0.000 0.311 243 I C -1.573 174.710 176.117 0.276 0.000 1.373 243 I CA -0.988 60.478 61.300 0.276 0.000 0.938 243 I CB 2.345 40.594 38.000 0.415 0.000 1.322 243 I HN 0.302 nan 8.210 nan 0.000 0.499 244 D N 1.999 122.515 120.400 0.193 0.000 2.450 244 D HA 0.061 4.701 4.640 0.000 0.000 0.247 244 D C 0.830 177.245 176.300 0.191 0.000 1.162 244 D CA 0.228 54.305 54.000 0.128 0.000 0.879 244 D CB 0.990 41.828 40.800 0.064 0.000 1.163 244 D HN 0.544 nan 8.370 nan 0.000 0.472 245 c N 3.095 121.722 118.600 0.044 0.000 2.409 245 c HA -0.089 4.481 4.570 0.000 0.000 0.288 245 c C 1.672 175.749 174.090 -0.022 0.000 1.395 245 c CA 0.533 56.790 56.329 -0.120 0.000 1.792 245 c CB -1.568 40.809 42.510 -0.222 0.000 1.847 245 c HN 0.699 nan 8.230 nan 0.000 0.534 246 N N 0.218 118.953 118.700 0.058 0.000 2.270 246 N HA 0.145 4.885 4.740 0.000 0.000 0.198 246 N C -0.136 175.420 175.510 0.077 0.000 1.117 246 N CA -0.172 52.914 53.050 0.059 0.000 0.845 246 N CB 0.189 38.688 38.487 0.020 0.000 0.980 246 N HN 0.359 nan 8.380 nan 0.000 0.486 247 I N 2.262 122.905 120.570 0.121 0.000 2.556 247 I HA 0.094 4.264 4.170 0.000 0.000 0.284 247 I C -2.219 173.846 176.117 -0.087 0.000 1.114 247 I CA -2.068 59.166 61.300 -0.110 0.000 1.418 247 I CB 0.198 37.950 38.000 -0.415 0.000 1.394 247 I HN -0.241 nan 8.210 nan 0.000 0.552 248 P HA 0.253 nan 4.420 nan 0.000 0.274 248 P C -1.071 176.080 177.300 -0.247 0.000 1.291 248 P CA 0.440 63.501 63.100 -0.064 0.000 0.815 248 P CB 0.026 31.694 31.700 -0.054 0.000 0.897 249 Y N 1.204 121.442 120.300 -0.103 0.000 2.686 249 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 249 Y C 1.234 177.010 175.900 -0.206 0.000 1.082 249 Y CA -1.398 56.397 58.100 -0.508 0.000 1.158 249 Y CB 1.188 38.971 38.460 -1.129 0.000 1.333 249 Y HN 0.258 nan 8.280 nan 0.000 0.519 250 Y N -0.418 119.834 120.300 -0.081 0.000 2.296 250 Y HA 0.326 4.876 4.550 0.000 0.000 0.396 250 Y C 0.262 176.278 175.900 0.194 0.000 1.347 250 Y CA -0.472 57.615 58.100 -0.021 0.000 1.875 250 Y CB 0.488 38.774 38.460 -0.290 0.000 1.685 250 Y HN 0.400 nan 8.280 nan 0.000 0.642 251 c N 1.109 120.039 118.600 0.550 0.000 3.006 251 c HA 0.609 5.179 4.570 0.000 0.000 0.359 251 c C -1.326 173.023 174.090 0.431 0.000 1.103 251 c CA -0.805 55.820 56.329 0.493 0.000 1.286 251 c CB -0.353 42.377 42.510 0.368 0.000 1.694 251 c HN 0.628 nan 8.230 nan 0.000 0.511 252 I N 5.076 125.847 120.570 0.336 0.000 2.436 252 I HA 0.475 4.645 4.170 0.000 0.000 0.289 252 I C -0.075 176.113 176.117 0.118 0.000 1.010 252 I CA -0.223 61.142 61.300 0.108 0.000 1.098 252 I CB 1.465 39.499 38.000 0.056 0.000 1.266 252 I HN 0.636 nan 8.210 nan 0.000 0.434 253 c N 4.007 122.650 118.600 0.072 0.000 2.391 253 c HA 0.932 5.502 4.570 0.000 0.000 0.339 253 c C 0.648 174.794 174.090 0.094 0.000 1.205 253 c CA -0.604 55.794 56.329 0.115 0.000 1.937 253 c CB 0.912 43.516 42.510 0.156 0.000 2.341 253 c HN 0.957 nan 8.230 nan 0.000 0.516 254 G N 1.290 110.125 108.800 0.058 0.000 2.682 254 G HA2 0.662 4.622 3.960 0.000 0.000 0.300 254 G HA3 0.662 4.622 3.960 0.000 0.000 0.300 254 G C -1.858 172.969 174.900 -0.123 0.000 1.391 254 G CA -0.444 44.597 45.100 -0.099 0.000 0.990 254 G HN 0.768 nan 8.290 nan 0.000 0.501 255 K N 1.493 121.760 120.400 -0.222 0.000 2.507 255 K HA 0.311 4.631 4.320 0.000 0.000 0.251 255 K C -0.303 176.175 176.600 -0.204 0.000 0.943 255 K CA -0.755 55.436 56.287 -0.160 0.000 0.794 255 K CB 1.583 34.017 32.500 -0.109 0.000 1.188 255 K HN 0.381 nan 8.250 nan 0.000 0.428 256 K N 4.045 124.355 120.400 -0.151 0.000 2.416 256 K HA 0.123 4.443 4.320 0.000 0.000 0.283 256 K C -0.044 176.486 176.600 -0.116 0.000 1.037 256 K CA -0.016 56.192 56.287 -0.132 0.000 0.995 256 K CB 0.435 32.881 32.500 -0.090 0.000 0.938 256 K HN 0.460 nan 8.250 nan 0.000 0.475 257 L N 3.532 124.683 121.223 -0.121 0.000 2.397 257 L HA 0.031 4.371 4.340 0.000 0.000 0.271 257 L C 1.402 178.228 176.870 -0.074 0.000 1.148 257 L CA -0.025 54.752 54.840 -0.106 0.000 0.825 257 L CB 0.543 42.525 42.059 -0.128 0.000 1.117 257 L HN 0.806 nan 8.230 nan 0.000 0.456 258 D N 1.209 121.576 120.400 -0.056 0.000 2.441 258 D HA 0.049 4.689 4.640 0.000 0.000 0.210 258 D C 0.050 176.341 176.300 -0.014 0.000 1.102 258 D CA 0.008 53.988 54.000 -0.034 0.000 0.840 258 D CB 0.769 41.551 40.800 -0.029 0.000 0.990 258 D HN 0.622 nan 8.370 nan 0.000 0.505 259 K N -1.011 119.383 120.400 -0.010 0.000 2.579 259 K HA 0.330 4.650 4.320 0.000 0.000 0.284 259 K C -1.412 175.219 176.600 0.052 0.000 0.990 259 K CA -0.995 55.313 56.287 0.035 0.000 0.880 259 K CB 0.958 33.482 32.500 0.039 0.000 1.488 259 K HN -0.185 nan 8.250 nan 0.000 0.425 260 F N 2.829 122.759 119.950 -0.033 0.000 2.571 260 F HA 0.220 4.747 4.527 0.000 0.000 0.384 260 F C -1.915 173.867 175.800 -0.030 0.000 1.058 260 F CA -1.379 56.602 58.000 -0.032 0.000 1.200 260 F CB 0.357 39.340 39.000 -0.028 0.000 1.077 260 F HN 0.367 nan 8.300 nan 0.000 0.558 261 P HA 0.024 nan 4.420 nan 0.000 0.260 261 P C -1.117 176.266 177.300 0.138 0.000 1.185 261 P CA 0.283 63.342 63.100 -0.069 0.000 0.763 261 P CB 0.320 31.899 31.700 -0.203 0.000 0.776 262 D N 0.000 120.462 120.400 0.103 0.000 6.856 262 D HA 0.000 4.640 4.640 0.000 0.000 0.175 262 D CA 0.000 54.068 54.000 0.114 0.000 0.868 262 D CB 0.000 40.854 40.800 0.091 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683