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_D DATA FIRST_RESID 133 DATA SEQUENCE SRDTGRGVKY WFcYSTKcYY FIMNKTTWSG cKANcQHYGV PILKIEDEDE DATA SEQUENCE LKFLQRHVIP GNYWIGLSYD KKKKEWAWID NGPSKLDMKI KKMNFKSRGc DATA SEQUENCE VFLSKARIED IDcNIPYYcI cGKKLDKFPD 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 133 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.608 174.600 0.013 0.000 1.055 133 S CA 0.000 58.207 58.200 0.012 0.000 1.107 133 S CB 0.000 63.206 63.200 0.010 0.000 0.593 134 R N 0.150 120.659 120.500 0.015 0.000 4.066 134 R HA 0.304 4.644 4.340 0.000 0.000 0.183 134 R C -1.566 174.746 176.300 0.020 0.000 0.838 134 R CA -0.925 55.185 56.100 0.016 0.000 0.615 134 R CB -0.238 30.071 30.300 0.015 0.000 1.595 134 R HN 0.143 nan 8.270 nan 0.000 0.355 135 D N 2.080 122.493 120.400 0.021 0.000 2.608 135 D HA 0.094 4.734 4.640 0.000 0.000 0.224 135 D C 0.218 176.533 176.300 0.025 0.000 1.123 135 D CA 0.286 54.300 54.000 0.025 0.000 1.030 135 D CB 0.498 41.312 40.800 0.024 0.000 1.093 135 D HN 0.428 nan 8.370 nan 0.000 0.497 136 T N -1.276 113.293 114.554 0.025 0.000 4.030 136 T HA 0.575 4.925 4.350 0.000 0.000 0.282 136 T C 1.053 175.771 174.700 0.030 0.000 1.102 136 T CA 0.370 62.484 62.100 0.024 0.000 1.138 136 T CB 0.011 68.890 68.868 0.019 0.000 2.308 136 T HN 0.413 nan 8.240 nan 0.000 0.456 137 G N 0.651 109.469 108.800 0.029 0.000 2.804 137 G HA2 -0.121 3.839 3.960 0.000 0.000 0.230 137 G HA3 -0.121 3.839 3.960 0.000 0.000 0.230 137 G C -0.413 174.513 174.900 0.044 0.000 1.386 137 G CA 0.033 45.154 45.100 0.035 0.000 0.875 137 G HN 0.937 nan 8.290 nan 0.000 0.557 138 R N -0.454 120.078 120.500 0.054 0.000 2.700 138 R HA 0.611 4.951 4.340 0.000 0.000 0.253 138 R C 1.290 177.642 176.300 0.087 0.000 1.091 138 R CA -0.135 56.005 56.100 0.067 0.000 1.104 138 R CB 0.676 31.014 30.300 0.064 0.000 1.202 138 R HN 1.007 nan 8.270 nan 0.000 0.532 139 G N -0.023 108.839 108.800 0.104 0.000 2.712 139 G HA2 0.238 4.198 3.960 0.000 0.000 0.258 139 G HA3 0.238 4.198 3.960 0.000 0.000 0.258 139 G C -0.064 174.909 174.900 0.121 0.000 1.241 139 G CA -0.452 44.712 45.100 0.106 0.000 0.923 139 G HN 0.421 nan 8.290 nan 0.000 0.548 140 V N -1.734 118.249 119.914 0.115 0.000 3.003 140 V HA 0.739 4.859 4.120 0.000 0.000 0.305 140 V C -0.145 176.068 176.094 0.199 0.000 1.078 140 V CA -0.588 61.809 62.300 0.162 0.000 1.083 140 V CB 1.072 32.993 31.823 0.163 0.000 1.039 140 V HN 0.913 nan 8.190 nan 0.000 0.481 141 K N 3.460 124.018 120.400 0.263 0.000 2.523 141 K HA 0.615 4.935 4.320 0.000 0.000 0.257 141 K C -1.547 175.259 176.600 0.343 0.000 0.932 141 K CA -0.676 55.760 56.287 0.249 0.000 0.812 141 K CB 2.115 34.807 32.500 0.319 0.000 1.326 141 K HN 0.954 nan 8.250 nan 0.000 0.433 142 Y N -1.435 119.057 120.300 0.320 0.000 2.896 142 Y HA 0.756 5.306 4.550 0.000 0.000 0.317 142 Y C -1.518 174.534 175.900 0.254 0.000 1.444 142 Y CA -1.327 56.921 58.100 0.246 0.000 1.084 142 Y CB 1.120 39.659 38.460 0.132 0.000 1.382 142 Y HN 0.747 nan 8.280 nan 0.000 0.471 143 W N 0.348 121.767 121.300 0.199 0.000 3.107 143 W HA 0.772 5.432 4.660 0.000 0.000 0.331 143 W C -2.755 173.985 176.519 0.370 0.000 1.204 143 W CA -2.016 55.330 57.345 0.003 0.000 1.184 143 W CB 1.528 30.552 29.460 -0.728 0.000 1.421 143 W HN 0.709 nan 8.180 nan 0.000 0.544 144 F N 2.249 122.451 119.950 0.420 0.000 2.651 144 F HA 0.486 5.013 4.527 0.000 0.000 0.329 144 F C -0.908 175.132 175.800 0.401 0.000 1.186 144 F CA -0.435 57.744 58.000 0.299 0.000 1.046 144 F CB 0.887 40.137 39.000 0.416 0.000 1.296 144 F HN 0.470 nan 8.300 nan 0.000 0.497 145 c N 4.697 123.378 118.600 0.136 0.000 2.401 145 c HA 0.530 5.100 4.570 0.000 0.000 0.365 145 c C -0.740 173.479 174.090 0.215 0.000 1.250 145 c CA -0.544 55.901 56.329 0.194 0.000 2.131 145 c CB 0.217 42.735 42.510 0.013 0.000 2.445 145 c HN 0.750 nan 8.230 nan 0.000 0.550 146 Y N 1.402 121.767 120.300 0.108 0.000 2.457 146 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 146 Y C 0.723 176.546 175.900 -0.129 0.000 0.994 146 Y CA 0.991 58.998 58.100 -0.155 0.000 1.031 146 Y CB 1.698 39.710 38.460 -0.746 0.000 1.246 146 Y HN 0.997 nan 8.280 nan 0.000 0.449 147 S N 1.628 116.996 115.700 -0.554 0.000 4.054 147 S HA -0.341 4.129 4.470 0.000 0.000 0.618 147 S C 0.925 175.423 174.600 -0.171 0.000 2.026 147 S CA 2.600 60.621 58.200 -0.299 0.000 4.205 147 S CB -1.718 61.388 63.200 -0.157 0.000 0.233 147 S HN 1.452 nan 8.310 nan 0.000 0.612 148 T N 0.008 114.505 114.554 -0.095 0.000 3.215 148 T HA 0.565 4.915 4.350 0.000 0.000 0.271 148 T C -0.121 174.522 174.700 -0.094 0.000 1.012 148 T CA -0.238 61.801 62.100 -0.101 0.000 0.899 148 T CB -0.115 68.705 68.868 -0.080 0.000 1.089 148 T HN 0.546 nan 8.240 nan 0.000 0.552 149 K N 0.300 120.647 120.400 -0.089 0.000 2.426 149 K HA 0.710 5.030 4.320 0.000 0.000 0.251 149 K C -1.196 175.262 176.600 -0.237 0.000 0.941 149 K CA -0.866 55.292 56.287 -0.214 0.000 0.808 149 K CB 2.259 34.569 32.500 -0.317 0.000 1.265 149 K HN 0.176 nan 8.250 nan 0.000 0.432 150 c N 1.344 119.756 118.600 -0.314 0.000 2.561 150 c HA 0.595 5.165 4.570 0.000 0.000 0.319 150 c C -1.079 172.825 174.090 -0.310 0.000 1.198 150 c CA -1.049 55.205 56.329 -0.126 0.000 1.665 150 c CB -0.050 42.496 42.510 0.060 0.000 2.258 150 c HN 0.701 nan 8.230 nan 0.000 0.493 151 Y N -0.264 120.160 120.300 0.206 0.000 2.391 151 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 151 Y C -0.395 175.513 175.900 0.014 0.000 0.965 151 Y CA -0.630 57.490 58.100 0.035 0.000 1.067 151 Y CB 0.807 39.212 38.460 -0.092 0.000 1.199 151 Y HN 0.619 nan 8.280 nan 0.000 0.450 152 Y N 2.885 123.182 120.300 -0.004 0.000 2.350 152 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 152 Y C -0.866 174.900 175.900 -0.224 0.000 1.006 152 Y CA -0.475 57.602 58.100 -0.039 0.000 1.166 152 Y CB 0.503 38.879 38.460 -0.139 0.000 1.168 152 Y HN 0.470 nan 8.280 nan 0.000 0.502 153 F N 5.202 125.140 119.950 -0.019 0.000 2.404 153 F HA 0.437 4.964 4.527 0.000 0.000 0.354 153 F C -0.181 175.573 175.800 -0.078 0.000 1.122 153 F CA -0.653 57.275 58.000 -0.121 0.000 1.080 153 F CB 0.705 39.435 39.000 -0.451 0.000 1.131 153 F HN 0.208 nan 8.300 nan 0.000 0.471 154 I N 4.929 125.663 120.570 0.273 0.000 2.354 154 I HA 0.222 4.392 4.170 0.000 0.000 0.286 154 I C -0.045 176.210 176.117 0.230 0.000 1.007 154 I CA -0.585 60.868 61.300 0.255 0.000 1.167 154 I CB 1.543 39.716 38.000 0.288 0.000 1.320 154 I HN 0.571 nan 8.210 nan 0.000 0.458 155 M N 5.530 125.202 119.600 0.120 0.000 3.310 155 M HA 0.235 4.715 4.480 0.000 0.000 0.233 155 M C -0.350 176.070 176.300 0.201 0.000 1.267 155 M CA 0.191 55.457 55.300 -0.057 0.000 1.301 155 M CB -0.743 31.713 32.600 -0.240 0.000 1.186 155 M HN 0.339 nan 8.290 nan 0.000 0.515 156 N N 0.853 119.741 118.700 0.313 0.000 2.362 156 N HA 0.284 5.024 4.740 0.000 0.000 0.298 156 N C -0.775 174.897 175.510 0.270 0.000 1.048 156 N CA -0.399 52.813 53.050 0.271 0.000 0.858 156 N CB 1.666 40.252 38.487 0.165 0.000 1.218 156 N HN 0.236 nan 8.380 nan 0.000 0.488 157 K N 1.361 121.843 120.400 0.137 0.000 2.349 157 K HA 0.212 4.532 4.320 0.000 0.000 0.288 157 K C 0.219 176.848 176.600 0.048 0.000 1.058 157 K CA -0.019 56.252 56.287 -0.026 0.000 0.953 157 K CB 0.494 32.910 32.500 -0.141 0.000 0.997 157 K HN 0.596 nan 8.250 nan 0.000 0.477 158 T N -1.503 113.122 114.554 0.119 0.000 2.865 158 T HA 0.304 4.654 4.350 0.000 0.000 0.294 158 T C 0.329 175.193 174.700 0.274 0.000 1.119 158 T CA -1.070 61.116 62.100 0.144 0.000 1.007 158 T CB 1.251 70.194 68.868 0.126 0.000 1.225 158 T HN 0.538 nan 8.240 nan 0.000 0.515 159 T N -1.090 113.562 114.554 0.164 0.000 2.734 159 T HA 0.068 4.418 4.350 0.000 0.000 0.314 159 T C 0.893 175.565 174.700 -0.046 0.000 1.057 159 T CA -0.239 61.945 62.100 0.141 0.000 1.047 159 T CB 0.174 69.059 68.868 0.029 0.000 0.991 159 T HN 0.824 nan 8.240 nan 0.000 0.540 160 W N 1.231 122.086 121.300 -0.742 0.000 2.333 160 W HA -0.182 4.478 4.660 0.000 0.000 0.316 160 W C 2.665 178.947 176.519 -0.395 0.000 1.215 160 W CA 2.456 59.152 57.345 -1.081 0.000 1.278 160 W CB -0.711 28.024 29.460 -1.207 0.000 1.154 160 W HN 0.844 nan 8.180 nan 0.000 0.486 161 S N -0.384 115.263 115.700 -0.088 0.000 2.428 161 S HA -0.028 4.443 4.470 0.000 0.000 0.230 161 S C 2.021 176.500 174.600 -0.202 0.000 1.014 161 S CA 1.022 59.114 58.200 -0.180 0.000 0.957 161 S CB -1.325 61.901 63.200 0.043 0.000 0.784 161 S HN 0.410 nan 8.310 nan 0.000 0.499 162 G N 0.838 109.567 108.800 -0.120 0.000 2.422 162 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 162 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 162 G C 1.676 176.523 174.900 -0.089 0.000 1.146 162 G CA 0.874 45.927 45.100 -0.079 0.000 0.769 162 G HN 0.652 nan 8.290 nan 0.000 0.547 163 c N 0.111 118.643 118.600 -0.113 0.000 2.450 163 c HA 0.214 4.784 4.570 0.000 0.000 0.279 163 c C 2.615 176.587 174.090 -0.198 0.000 1.335 163 c CA 1.444 57.732 56.329 -0.067 0.000 1.749 163 c CB -0.760 41.793 42.510 0.072 0.000 1.963 163 c HN 0.453 nan 8.230 nan 0.000 0.501 164 K N 0.668 120.815 120.400 -0.421 0.000 2.057 164 K HA -0.056 4.264 4.320 0.000 0.000 0.207 164 K C 2.240 178.712 176.600 -0.214 0.000 1.049 164 K CA 1.531 57.564 56.287 -0.423 0.000 0.931 164 K CB -0.323 31.777 32.500 -0.666 0.000 0.714 164 K HN 0.547 nan 8.250 nan 0.000 0.440 165 A N 1.663 124.379 122.820 -0.174 0.000 1.858 165 A HA -0.195 4.125 4.320 0.000 0.000 0.216 165 A C 1.782 179.310 177.584 -0.093 0.000 1.190 165 A CA 1.800 53.769 52.037 -0.113 0.000 0.617 165 A CB -0.755 18.185 19.000 -0.100 0.000 0.827 165 A HN 0.375 nan 8.150 nan 0.000 0.443 166 N N 0.001 118.648 118.700 -0.088 0.000 2.137 166 N HA -0.171 4.569 4.740 0.000 0.000 0.190 166 N C 1.672 177.161 175.510 -0.035 0.000 1.017 166 N CA 1.737 54.741 53.050 -0.077 0.000 0.859 166 N CB -0.947 37.536 38.487 -0.007 0.000 1.002 166 N HN 0.568 nan 8.380 nan 0.000 0.428 167 c N 0.915 119.509 118.600 -0.009 0.000 2.476 167 c HA 0.013 4.583 4.570 0.000 0.000 0.278 167 c C 2.468 176.550 174.090 -0.013 0.000 1.274 167 c CA 0.168 56.512 56.329 0.026 0.000 1.713 167 c CB -0.790 41.731 42.510 0.018 0.000 2.039 167 c HN 0.494 nan 8.230 nan 0.000 0.484 168 Q N 0.124 119.901 119.800 -0.040 0.000 2.368 168 Q HA -0.225 4.115 4.340 0.000 0.000 0.210 168 Q C 1.728 177.697 176.000 -0.051 0.000 0.982 168 Q CA 1.569 57.346 55.803 -0.042 0.000 0.884 168 Q CB -0.547 28.164 28.738 -0.045 0.000 0.933 168 Q HN 0.851 nan 8.270 nan 0.000 0.460 169 H N -0.055 118.897 119.070 -0.196 0.000 2.299 169 H HA -0.144 4.412 4.556 0.000 0.000 0.302 169 H C 0.949 176.085 175.328 -0.319 0.000 1.078 169 H CA 1.557 57.428 56.048 -0.293 0.000 1.323 169 H CB -0.249 29.248 29.762 -0.442 0.000 1.381 169 H HN 0.134 nan 8.280 nan 0.000 0.498 170 Y N 0.391 120.486 120.300 -0.342 0.000 2.632 170 Y HA 0.133 4.684 4.550 0.000 0.000 0.301 170 Y C 1.949 177.667 175.900 -0.303 0.000 1.172 170 Y CA 0.736 58.534 58.100 -0.504 0.000 1.328 170 Y CB -0.438 37.497 38.460 -0.875 0.000 1.016 170 Y HN 0.553 nan 8.280 nan 0.000 0.529 171 G N 0.202 108.946 108.800 -0.093 0.000 2.225 171 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 171 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 171 G C -0.372 174.518 174.900 -0.017 0.000 1.024 171 G CA 0.448 45.517 45.100 -0.053 0.000 0.784 171 G HN 0.189 nan 8.290 nan 0.000 0.507 172 V N 0.635 120.552 119.914 0.005 0.000 2.525 172 V HA 0.459 4.579 4.120 0.000 0.000 0.299 172 V C -2.045 174.068 176.094 0.032 0.000 1.034 172 V CA -1.722 60.595 62.300 0.030 0.000 0.863 172 V CB 2.491 34.367 31.823 0.088 0.000 0.999 172 V HN 0.079 nan 8.190 nan 0.000 0.423 173 P HA 0.170 nan 4.420 nan 0.000 0.269 173 P C 0.211 177.546 177.300 0.058 0.000 1.215 173 P CA -0.084 63.037 63.100 0.034 0.000 0.780 173 P CB 0.660 32.387 31.700 0.045 0.000 0.898 174 I N 2.307 122.905 120.570 0.046 0.000 2.948 174 I HA -0.079 4.091 4.170 0.000 0.000 0.290 174 I C 0.195 176.413 176.117 0.168 0.000 1.226 174 I CA -0.376 60.970 61.300 0.077 0.000 1.413 174 I CB 0.349 38.332 38.000 -0.029 0.000 1.352 174 I HN 0.159 nan 8.210 nan 0.000 0.597 175 L N 7.078 128.434 121.223 0.221 0.000 2.562 175 L HA 0.051 4.391 4.340 0.000 0.000 0.271 175 L C -0.254 176.820 176.870 0.339 0.000 1.167 175 L CA 0.410 55.407 54.840 0.262 0.000 0.917 175 L CB -0.033 42.197 42.059 0.285 0.000 1.187 175 L HN 0.532 nan 8.230 nan 0.000 0.482 176 K N 6.009 126.545 120.400 0.226 0.000 2.211 176 K HA 0.523 4.843 4.320 0.000 0.000 0.275 176 K C -1.069 175.485 176.600 -0.077 0.000 1.024 176 K CA -0.113 56.228 56.287 0.090 0.000 0.887 176 K CB 0.614 33.110 32.500 -0.006 0.000 1.084 176 K HN 0.632 nan 8.250 nan 0.000 0.463 177 I N 4.796 125.163 120.570 -0.339 0.000 2.330 177 I HA 0.187 4.357 4.170 0.000 0.000 0.289 177 I C 0.507 176.412 176.117 -0.353 0.000 1.001 177 I CA -0.434 60.761 61.300 -0.175 0.000 1.193 177 I CB 1.722 39.761 38.000 0.065 0.000 1.345 177 I HN 0.774 nan 8.210 nan 0.000 0.461 178 E N 2.981 123.079 120.200 -0.170 0.000 2.122 178 E HA -0.066 4.284 4.350 0.000 0.000 0.190 178 E C -0.484 176.066 176.600 -0.083 0.000 0.977 178 E CA 0.939 57.238 56.400 -0.168 0.000 0.820 178 E CB 0.289 29.935 29.700 -0.091 0.000 0.770 178 E HN 0.801 nan 8.360 nan 0.000 0.462 179 D N -2.371 118.020 120.400 -0.015 0.000 2.744 179 D HA 0.090 4.730 4.640 0.000 0.000 0.304 179 D C 0.406 176.734 176.300 0.047 0.000 1.179 179 D CA -0.704 53.307 54.000 0.019 0.000 1.024 179 D CB 0.175 40.991 40.800 0.027 0.000 1.453 179 D HN -0.142 nan 8.370 nan 0.000 0.529 180 E N -0.489 119.740 120.200 0.048 0.000 2.106 180 E HA -0.193 4.157 4.350 0.000 0.000 0.192 180 E C 0.791 177.427 176.600 0.059 0.000 0.984 180 E CA 1.170 57.601 56.400 0.052 0.000 0.806 180 E CB -0.034 29.691 29.700 0.040 0.000 0.750 180 E HN 0.394 nan 8.360 nan 0.000 0.458 181 D N 0.739 121.178 120.400 0.065 0.000 2.204 181 D HA -0.274 4.366 4.640 0.000 0.000 0.189 181 D C 1.755 178.124 176.300 0.115 0.000 1.006 181 D CA 1.684 55.736 54.000 0.087 0.000 0.855 181 D CB -0.285 40.571 40.800 0.094 0.000 0.946 181 D HN 0.378 nan 8.370 nan 0.000 0.448 182 E N -0.414 119.864 120.200 0.129 0.000 2.051 182 E HA -0.171 4.179 4.350 0.000 0.000 0.192 182 E C 2.207 178.883 176.600 0.126 0.000 0.991 182 E CA 0.385 56.895 56.400 0.182 0.000 0.799 182 E CB -0.151 29.664 29.700 0.192 0.000 0.748 182 E HN 0.054 nan 8.360 nan 0.000 0.449 183 L N 1.513 122.785 121.223 0.081 0.000 2.043 183 L HA -0.211 4.129 4.340 0.000 0.000 0.212 183 L C 2.154 179.015 176.870 -0.015 0.000 1.075 183 L CA 1.950 56.813 54.840 0.039 0.000 0.752 183 L CB -0.457 41.636 42.059 0.057 0.000 0.891 183 L HN -0.034 nan 8.230 nan 0.000 0.432 184 K N -1.556 118.848 120.400 0.008 0.000 2.057 184 K HA -0.193 4.127 4.320 0.000 0.000 0.206 184 K C 2.015 178.575 176.600 -0.067 0.000 1.050 184 K CA 1.602 57.877 56.287 -0.019 0.000 0.935 184 K CB -0.491 32.018 32.500 0.016 0.000 0.715 184 K HN 0.338 nan 8.250 nan 0.000 0.439 185 F N 1.044 120.887 119.950 -0.178 0.000 2.069 185 F HA -0.163 4.364 4.527 0.000 0.000 0.298 185 F C 1.384 177.006 175.800 -0.296 0.000 1.113 185 F CA 1.561 59.361 58.000 -0.333 0.000 1.214 185 F CB -0.431 38.215 39.000 -0.589 0.000 0.978 185 F HN -0.056 nan 8.300 nan 0.000 0.474 186 L N 0.003 120.783 121.223 -0.738 0.000 2.141 186 L HA -0.180 4.160 4.340 0.000 0.000 0.209 186 L C 2.501 179.069 176.870 -0.504 0.000 1.094 186 L CA 1.246 55.618 54.840 -0.780 0.000 0.763 186 L CB -0.806 41.033 42.059 -0.367 0.000 0.908 186 L HN 0.242 nan 8.230 nan 0.000 0.437 187 Q N -0.439 119.165 119.800 -0.327 0.000 2.224 187 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 187 Q C 2.311 178.154 176.000 -0.261 0.000 0.970 187 Q CA 1.136 56.798 55.803 -0.235 0.000 0.865 187 Q CB 0.015 28.671 28.738 -0.137 0.000 0.922 187 Q HN 0.395 nan 8.270 nan 0.000 0.445 188 R N -0.793 119.523 120.500 -0.307 0.000 2.073 188 R HA -0.122 4.218 4.340 0.000 0.000 0.229 188 R C 1.996 178.095 176.300 -0.335 0.000 1.120 188 R CA 1.411 57.356 56.100 -0.259 0.000 0.967 188 R CB -0.099 30.089 30.300 -0.187 0.000 0.862 188 R HN 0.317 nan 8.270 nan 0.000 0.436 189 H N -0.618 118.058 119.070 -0.657 0.000 2.535 189 H HA 0.185 4.741 4.556 0.000 0.000 0.273 189 H C -0.164 174.741 175.328 -0.704 0.000 0.983 189 H CA 0.169 55.771 56.048 -0.743 0.000 1.238 189 H CB 0.371 29.440 29.762 -1.155 0.000 1.412 189 H HN -0.138 nan 8.280 nan 0.000 0.562 190 V N 2.080 121.574 119.914 -0.700 0.000 2.607 190 V HA 0.108 4.228 4.120 0.000 0.000 0.289 190 V C 0.301 176.148 176.094 -0.413 0.000 1.053 190 V CA -0.534 61.347 62.300 -0.699 0.000 0.996 190 V CB 1.079 32.511 31.823 -0.652 0.000 0.995 190 V HN 0.289 nan 8.190 nan 0.000 0.476 191 I N 7.392 127.796 120.570 -0.277 0.000 2.618 191 I HA 0.138 4.308 4.170 0.000 0.000 0.284 191 I C -1.978 174.175 176.117 0.060 0.000 1.146 191 I CA -1.357 59.883 61.300 -0.100 0.000 1.425 191 I CB 0.326 38.289 38.000 -0.063 0.000 1.383 191 I HN 0.465 nan 8.210 nan 0.000 0.562 192 P HA 0.150 nan 4.420 nan 0.000 0.262 192 P C 0.045 177.426 177.300 0.135 0.000 1.182 192 P CA 0.371 63.509 63.100 0.063 0.000 0.761 192 P CB 0.477 32.185 31.700 0.013 0.000 0.795 193 G N 2.281 111.185 108.800 0.174 0.000 2.353 193 G HA2 0.037 3.997 3.960 0.000 0.000 0.308 193 G HA3 0.037 3.997 3.960 0.000 0.000 0.308 193 G C -1.561 173.383 174.900 0.073 0.000 1.418 193 G CA -1.054 44.119 45.100 0.120 0.000 0.966 193 G HN 0.473 nan 8.290 nan 0.000 0.638 194 N N -0.436 118.110 118.700 -0.256 0.000 2.529 194 N HA 0.592 5.332 4.740 0.000 0.000 0.278 194 N C -1.340 173.900 175.510 -0.449 0.000 1.146 194 N CA -0.022 52.788 53.050 -0.400 0.000 0.980 194 N CB 0.954 38.637 38.487 -1.340 0.000 1.124 194 N HN 0.444 nan 8.380 nan 0.000 0.458 195 Y N 0.232 120.505 120.300 -0.045 0.000 2.338 195 Y HA 0.281 4.831 4.550 0.000 0.000 0.333 195 Y C -0.452 175.575 175.900 0.212 0.000 0.968 195 Y CA -0.987 57.187 58.100 0.123 0.000 1.123 195 Y CB 0.708 39.301 38.460 0.221 0.000 1.165 195 Y HN 0.505 nan 8.280 nan 0.000 0.452 196 W N 5.516 127.090 121.300 0.458 0.000 2.170 196 W HA 0.433 5.093 4.660 0.000 0.000 0.342 196 W C 0.216 176.987 176.519 0.420 0.000 1.294 196 W CA -0.251 57.383 57.345 0.481 0.000 1.246 196 W CB 0.498 30.199 29.460 0.402 0.000 1.156 196 W HN 0.404 nan 8.180 nan 0.000 0.572 197 I N -0.748 120.302 120.570 0.801 0.000 3.074 197 I HA 0.678 4.848 4.170 0.000 0.000 0.310 197 I C 0.668 177.191 176.117 0.677 0.000 1.153 197 I CA -1.386 60.272 61.300 0.597 0.000 0.993 197 I CB 1.833 40.143 38.000 0.517 0.000 1.237 197 I HN 0.493 nan 8.210 nan 0.000 0.443 198 G N 2.816 111.977 108.800 0.603 0.000 3.397 198 G HA2 0.349 4.309 3.960 0.000 0.000 0.248 198 G HA3 0.349 4.309 3.960 0.000 0.000 0.248 198 G C -0.466 174.801 174.900 0.612 0.000 1.284 198 G CA 0.110 45.596 45.100 0.644 0.000 1.570 198 G HN 0.469 nan 8.290 nan 0.000 0.587 199 L N 1.409 122.861 121.223 0.382 0.000 2.349 199 L HA 0.766 5.106 4.340 0.000 0.000 0.278 199 L C -0.161 176.747 176.870 0.063 0.000 0.996 199 L CA -0.482 54.307 54.840 -0.084 0.000 0.825 199 L CB 1.973 43.597 42.059 -0.726 0.000 1.243 199 L HN 0.126 nan 8.230 nan 0.000 0.412 200 S N 3.215 118.929 115.700 0.023 0.000 2.656 200 S HA 0.514 4.984 4.470 0.000 0.000 0.273 200 S C -1.386 173.074 174.600 -0.233 0.000 1.168 200 S CA -0.705 57.395 58.200 -0.167 0.000 0.817 200 S CB 0.839 63.501 63.200 -0.895 0.000 1.146 200 S HN 0.517 nan 8.310 nan 0.000 0.475 201 Y N 1.938 121.746 120.300 -0.820 0.000 2.404 201 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 201 Y C -0.354 175.204 175.900 -0.571 0.000 0.970 201 Y CA -0.720 56.763 58.100 -1.029 0.000 1.180 201 Y CB 0.815 38.400 38.460 -1.459 0.000 1.138 201 Y HN 0.820 nan 8.280 nan 0.000 0.510 202 D N 5.751 125.692 120.400 -0.766 0.000 2.374 202 D HA 0.056 4.696 4.640 0.000 0.000 0.240 202 D C 0.962 176.811 176.300 -0.751 0.000 1.229 202 D CA 0.221 53.884 54.000 -0.561 0.000 0.895 202 D CB 0.896 41.487 40.800 -0.347 0.000 1.046 202 D HN 0.740 nan 8.370 nan 0.000 0.498 203 K N 2.708 122.779 120.400 -0.547 0.000 2.103 203 K HA -0.104 4.217 4.320 0.000 0.000 0.207 203 K C 1.176 177.597 176.600 -0.297 0.000 1.048 203 K CA 0.974 57.015 56.287 -0.410 0.000 0.930 203 K CB 0.278 32.663 32.500 -0.192 0.000 0.716 203 K HN 0.256 nan 8.250 nan 0.000 0.444 204 K N -0.034 120.225 120.400 -0.235 0.000 2.458 204 K HA 0.020 4.340 4.320 0.000 0.000 0.194 204 K C 0.650 177.158 176.600 -0.154 0.000 1.024 204 K CA 0.399 56.593 56.287 -0.156 0.000 1.108 204 K CB 0.429 32.863 32.500 -0.110 0.000 0.846 204 K HN 0.079 nan 8.250 nan 0.000 0.518 205 K N -0.025 120.242 120.400 -0.220 0.000 2.554 205 K HA 0.110 4.431 4.320 0.000 0.000 0.211 205 K C -0.516 175.960 176.600 -0.206 0.000 1.226 205 K CA -0.100 56.082 56.287 -0.175 0.000 1.025 205 K CB 0.940 33.351 32.500 -0.148 0.000 1.021 205 K HN -0.073 nan 8.250 nan 0.000 0.600 206 K N 2.538 122.742 120.400 -0.326 0.000 3.156 206 K HA -0.237 4.083 4.320 0.000 0.000 0.266 206 K C -0.554 175.935 176.600 -0.186 0.000 0.966 206 K CA 1.368 57.478 56.287 -0.295 0.000 0.719 206 K CB -1.368 31.089 32.500 -0.071 0.000 1.333 206 K HN 0.563 nan 8.250 nan 0.000 0.468 207 E N -1.406 118.567 120.200 -0.378 0.000 2.442 207 E HA 0.353 4.703 4.350 0.000 0.000 0.278 207 E C -1.229 175.257 176.600 -0.189 0.000 1.082 207 E CA -1.149 55.210 56.400 -0.069 0.000 0.861 207 E CB 0.586 30.320 29.700 0.057 0.000 1.462 207 E HN 0.100 nan 8.360 nan 0.000 0.458 208 W N 0.670 122.019 121.300 0.083 0.000 2.351 208 W HA 0.663 5.323 4.660 0.000 0.000 0.311 208 W C -0.100 176.383 176.519 -0.061 0.000 1.168 208 W CA -0.141 57.222 57.345 0.031 0.000 1.200 208 W CB 1.872 31.363 29.460 0.052 0.000 1.221 208 W HN 0.643 nan 8.180 nan 0.000 0.519 209 A N 3.173 126.050 122.820 0.095 0.000 2.413 209 A HA 0.766 5.086 4.320 0.000 0.000 0.307 209 A C -1.493 176.101 177.584 0.018 0.000 1.087 209 A CA -0.931 51.148 52.037 0.071 0.000 0.750 209 A CB 0.560 19.608 19.000 0.079 0.000 1.296 209 A HN 0.667 nan 8.150 nan 0.000 0.423 210 W N 1.172 122.589 121.300 0.196 0.000 2.093 210 W HA 0.277 4.937 4.660 0.000 0.000 0.352 210 W C 1.644 178.279 176.519 0.192 0.000 1.294 210 W CA -0.035 57.433 57.345 0.206 0.000 1.290 210 W CB 0.477 30.039 29.460 0.170 0.000 1.149 210 W HN 0.690 nan 8.180 nan 0.000 0.606 211 I N 1.833 122.703 120.570 0.501 0.000 2.194 211 I HA -0.305 3.865 4.170 0.000 0.000 0.246 211 I C 1.624 177.893 176.117 0.254 0.000 1.093 211 I CA 2.139 63.650 61.300 0.352 0.000 1.355 211 I CB -0.304 37.887 38.000 0.319 0.000 1.046 211 I HN 0.538 nan 8.210 nan 0.000 0.413 212 D N 0.081 120.633 120.400 0.254 0.000 2.325 212 D HA -0.099 4.541 4.640 0.000 0.000 0.234 212 D C 0.244 176.643 176.300 0.165 0.000 1.122 212 D CA -0.143 53.958 54.000 0.167 0.000 0.850 212 D CB -1.553 39.316 40.800 0.116 0.000 0.921 212 D HN 0.549 nan 8.370 nan 0.000 0.513 213 N N -0.359 118.466 118.700 0.208 0.000 2.702 213 N HA -0.162 4.578 4.740 0.000 0.000 0.261 213 N C 0.231 175.842 175.510 0.169 0.000 0.965 213 N CA 0.504 53.665 53.050 0.185 0.000 0.795 213 N CB -0.880 37.678 38.487 0.118 0.000 0.909 213 N HN 0.516 nan 8.380 nan 0.000 0.546 214 G N -0.199 108.726 108.800 0.208 0.000 2.658 214 G HA2 0.701 4.661 3.960 0.000 0.000 0.292 214 G HA3 0.701 4.661 3.960 0.000 0.000 0.292 214 G C -2.781 172.231 174.900 0.187 0.000 1.320 214 G CA -1.086 44.101 45.100 0.145 0.000 0.933 214 G HN -0.025 nan 8.290 nan 0.000 0.476 215 P HA 0.398 nan 4.420 nan 0.000 0.276 215 P C -0.517 176.765 177.300 -0.030 0.000 1.252 215 P CA -0.187 62.987 63.100 0.123 0.000 0.802 215 P CB 1.839 33.590 31.700 0.085 0.000 1.035 216 S N -0.513 115.192 115.700 0.007 0.000 2.570 216 S HA 0.279 4.749 4.470 0.000 0.000 0.286 216 S C 0.753 175.368 174.600 0.025 0.000 1.099 216 S CA -0.789 57.338 58.200 -0.121 0.000 0.913 216 S CB 1.182 64.155 63.200 -0.377 0.000 1.085 216 S HN 0.275 nan 8.310 nan 0.000 0.480 217 K N 2.325 122.723 120.400 -0.002 0.000 2.515 217 K HA 0.107 4.427 4.320 0.000 0.000 0.196 217 K C 1.256 177.891 176.600 0.058 0.000 1.038 217 K CA 0.724 57.029 56.287 0.029 0.000 0.967 217 K CB -0.234 32.276 32.500 0.016 0.000 0.780 217 K HN 0.553 nan 8.250 nan 0.000 0.483 218 L N 0.599 121.878 121.223 0.093 0.000 2.418 218 L HA -0.111 4.229 4.340 0.000 0.000 0.218 218 L C 1.292 178.247 176.870 0.142 0.000 1.125 218 L CA 0.476 55.396 54.840 0.133 0.000 0.835 218 L CB -0.169 42.023 42.059 0.221 0.000 0.953 218 L HN 0.123 nan 8.230 nan 0.000 0.454 219 D N 0.041 120.550 120.400 0.181 0.000 2.123 219 D HA -0.265 4.375 4.640 0.000 0.000 0.196 219 D C 2.013 178.345 176.300 0.054 0.000 0.992 219 D CA 1.348 55.445 54.000 0.163 0.000 0.833 219 D CB -0.038 40.883 40.800 0.203 0.000 0.954 219 D HN 0.174 nan 8.370 nan 0.000 0.455 220 M N 0.701 120.328 119.600 0.044 0.000 2.082 220 M HA -0.228 4.252 4.480 0.000 0.000 0.258 220 M C 1.930 178.213 176.300 -0.027 0.000 1.071 220 M CA 1.775 57.080 55.300 0.008 0.000 1.103 220 M CB -0.060 32.549 32.600 0.015 0.000 1.307 220 M HN -0.240 nan 8.290 nan 0.000 0.409 221 K N -0.352 120.036 120.400 -0.019 0.000 2.147 221 K HA -0.019 4.301 4.320 0.000 0.000 0.205 221 K C 1.682 178.207 176.600 -0.124 0.000 1.049 221 K CA 1.419 57.677 56.287 -0.049 0.000 0.936 221 K CB -0.272 32.219 32.500 -0.016 0.000 0.722 221 K HN 0.451 nan 8.250 nan 0.000 0.446 222 I N 0.088 120.575 120.570 -0.139 0.000 2.233 222 I HA -0.243 3.928 4.170 0.000 0.000 0.243 222 I C 2.241 178.063 176.117 -0.491 0.000 1.093 222 I CA 0.971 62.065 61.300 -0.343 0.000 1.380 222 I CB -0.135 37.725 38.000 -0.233 0.000 1.067 222 I HN 0.108 nan 8.210 nan 0.000 0.413 223 K N 1.397 121.633 120.400 -0.274 0.000 2.103 223 K HA -0.261 4.059 4.320 0.000 0.000 0.207 223 K C 2.177 178.640 176.600 -0.227 0.000 1.048 223 K CA 1.583 57.735 56.287 -0.225 0.000 0.930 223 K CB -0.036 32.412 32.500 -0.088 0.000 0.716 223 K HN 0.072 nan 8.250 nan 0.000 0.444 224 K N 0.191 120.475 120.400 -0.193 0.000 2.147 224 K HA -0.113 4.207 4.320 0.000 0.000 0.205 224 K C 1.916 178.390 176.600 -0.210 0.000 1.049 224 K CA 1.530 57.722 56.287 -0.157 0.000 0.936 224 K CB 0.004 32.437 32.500 -0.111 0.000 0.722 224 K HN 0.198 nan 8.250 nan 0.000 0.446 225 M N -0.078 119.310 119.600 -0.353 0.000 2.460 225 M HA -0.113 4.367 4.480 0.000 0.000 0.263 225 M C 0.228 176.308 176.300 -0.368 0.000 1.071 225 M CA 0.841 55.898 55.300 -0.404 0.000 1.096 225 M CB -0.486 31.713 32.600 -0.668 0.000 1.408 225 M HN 0.233 nan 8.290 nan 0.000 0.463 226 N N 0.504 118.967 118.700 -0.394 0.000 2.708 226 N HA -0.173 4.567 4.740 0.000 0.000 0.255 226 N C -1.349 174.129 175.510 -0.053 0.000 1.046 226 N CA -0.164 52.777 53.050 -0.181 0.000 0.715 226 N CB -0.742 37.698 38.487 -0.078 0.000 0.895 226 N HN 0.089 nan 8.380 nan 0.000 0.545 227 F N 1.174 121.022 119.950 -0.171 0.000 2.506 227 F HA 0.015 4.542 4.527 0.000 0.000 0.353 227 F C 1.648 177.461 175.800 0.021 0.000 1.194 227 F CA -0.160 57.729 58.000 -0.184 0.000 1.048 227 F CB 0.416 39.051 39.000 -0.609 0.000 1.160 227 F HN 0.109 nan 8.300 nan 0.000 0.598 228 K N 1.417 121.945 120.400 0.213 0.000 2.665 228 K HA 0.027 4.347 4.320 0.000 0.000 0.214 228 K C 1.214 177.876 176.600 0.103 0.000 1.032 228 K CA 0.048 56.413 56.287 0.129 0.000 1.198 228 K CB 0.185 32.734 32.500 0.081 0.000 0.941 228 K HN 0.509 nan 8.250 nan 0.000 0.491 229 S N 0.607 116.404 115.700 0.162 0.000 2.389 229 S HA 0.324 4.794 4.470 0.000 0.000 0.230 229 S C 0.597 175.137 174.600 -0.101 0.000 1.197 229 S CA -0.129 58.117 58.200 0.077 0.000 1.092 229 S CB 0.673 63.955 63.200 0.137 0.000 1.050 229 S HN 0.347 nan 8.310 nan 0.000 0.466 230 R N -1.157 119.212 120.500 -0.219 0.000 2.471 230 R HA 0.252 4.592 4.340 0.000 0.000 0.340 230 R C 0.243 176.299 176.300 -0.406 0.000 0.743 230 R CA 0.304 56.024 56.100 -0.632 0.000 0.989 230 R CB 0.294 30.386 30.300 -0.347 0.000 1.631 230 R HN 0.574 nan 8.270 nan 0.000 0.541 231 G N -0.444 108.215 108.800 -0.235 0.000 3.387 231 G HA2 0.389 4.349 3.960 0.000 0.000 0.194 231 G HA3 0.389 4.349 3.960 0.000 0.000 0.194 231 G C -0.515 174.295 174.900 -0.151 0.000 1.417 231 G CA -0.066 44.949 45.100 -0.141 0.000 0.777 231 G HN 0.196 nan 8.290 nan 0.000 0.721 232 c N -1.243 117.357 118.600 -0.000 0.000 2.913 232 c HA 0.807 5.377 4.570 0.000 0.000 0.322 232 c C -0.340 173.982 174.090 0.386 0.000 1.292 232 c CA -0.479 55.816 56.329 -0.058 0.000 1.649 232 c CB 1.585 43.638 42.510 -0.763 0.000 2.139 232 c HN 0.362 nan 8.230 nan 0.000 0.475 233 V N 1.875 122.032 119.914 0.405 0.000 2.495 233 V HA 0.607 4.727 4.120 0.000 0.000 0.298 233 V C -0.493 176.006 176.094 0.675 0.000 1.031 233 V CA -0.227 62.260 62.300 0.313 0.000 0.871 233 V CB 1.035 32.837 31.823 -0.034 0.000 0.988 233 V HN 0.778 nan 8.190 nan 0.000 0.432 234 F N 3.956 124.075 119.950 0.281 0.000 2.575 234 F HA 0.901 5.428 4.527 0.000 0.000 0.330 234 F C -0.875 174.957 175.800 0.054 0.000 1.056 234 F CA -1.346 56.743 58.000 0.149 0.000 0.964 234 F CB 1.749 40.564 39.000 -0.308 0.000 1.258 234 F HN 0.450 nan 8.300 nan 0.000 0.484 235 L N 2.491 123.800 121.223 0.144 0.000 2.365 235 L HA 0.753 5.093 4.340 0.000 0.000 0.273 235 L C -0.594 176.352 176.870 0.127 0.000 1.000 235 L CA -0.357 54.509 54.840 0.044 0.000 0.819 235 L CB 1.862 43.998 42.059 0.128 0.000 1.284 235 L HN 1.047 nan 8.230 nan 0.000 0.418 236 S N 2.839 118.548 115.700 0.015 0.000 2.798 236 S HA 0.479 4.949 4.470 0.000 0.000 0.312 236 S C 0.542 175.146 174.600 0.006 0.000 1.122 236 S CA -0.827 57.413 58.200 0.067 0.000 0.949 236 S CB 1.618 64.840 63.200 0.038 0.000 1.235 236 S HN 0.747 nan 8.310 nan 0.000 0.552 237 K N -0.206 120.193 120.400 -0.002 0.000 2.365 237 K HA 0.089 4.409 4.320 0.000 0.000 0.199 237 K C 1.675 178.245 176.600 -0.050 0.000 1.045 237 K CA 1.012 57.269 56.287 -0.051 0.000 0.962 237 K CB -0.303 32.164 32.500 -0.055 0.000 0.759 237 K HN 0.652 nan 8.250 nan 0.000 0.469 238 A N 1.463 124.261 122.820 -0.036 0.000 2.108 238 A HA 0.065 4.385 4.320 0.000 0.000 0.206 238 A C 0.703 178.263 177.584 -0.042 0.000 1.212 238 A CA -0.013 52.002 52.037 -0.036 0.000 0.843 238 A CB 0.231 19.215 19.000 -0.026 0.000 0.902 238 A HN 0.277 nan 8.150 nan 0.000 0.477 239 R N -1.085 119.380 120.500 -0.059 0.000 2.826 239 R HA 0.641 4.981 4.340 0.000 0.000 0.269 239 R C -1.195 175.026 176.300 -0.131 0.000 1.031 239 R CA -0.614 55.441 56.100 -0.075 0.000 0.900 239 R CB 0.381 30.638 30.300 -0.073 0.000 1.318 239 R HN 0.376 nan 8.270 nan 0.000 0.447 240 I N -2.044 118.450 120.570 -0.128 0.000 2.648 240 I HA 0.702 4.872 4.170 0.000 0.000 0.304 240 I C -0.809 175.103 176.117 -0.341 0.000 1.009 240 I CA -0.728 60.438 61.300 -0.224 0.000 1.114 240 I CB 2.324 40.307 38.000 -0.029 0.000 1.293 240 I HN 0.712 nan 8.210 nan 0.000 0.449 241 E N 2.035 121.789 120.200 -0.744 0.000 2.445 241 E HA 0.294 4.644 4.350 0.000 0.000 0.279 241 E C -1.928 174.169 176.600 -0.838 0.000 1.018 241 E CA -0.840 55.095 56.400 -0.774 0.000 0.816 241 E CB 2.129 31.395 29.700 -0.724 0.000 1.356 241 E HN 0.819 nan 8.360 nan 0.000 0.462 242 D N 1.445 121.408 120.400 -0.728 0.000 2.256 242 D HA 0.617 5.257 4.640 0.000 0.000 0.246 242 D C -0.658 175.708 176.300 0.110 0.000 1.042 242 D CA -0.404 53.369 54.000 -0.379 0.000 0.841 242 D CB 1.886 42.265 40.800 -0.702 0.000 1.223 242 D HN 0.436 nan 8.370 nan 0.000 0.470 243 I N 0.447 121.218 120.570 0.335 0.000 3.066 243 I HA 0.213 4.383 4.170 0.000 0.000 0.307 243 I C -1.474 174.824 176.117 0.302 0.000 1.366 243 I CA -0.897 60.587 61.300 0.308 0.000 0.972 243 I CB 2.350 40.558 38.000 0.348 0.000 1.307 243 I HN 0.466 nan 8.210 nan 0.000 0.470 244 D N 2.793 123.296 120.400 0.171 0.000 2.344 244 D HA 0.133 4.773 4.640 0.000 0.000 0.244 244 D C 0.629 176.991 176.300 0.103 0.000 1.134 244 D CA -0.296 53.758 54.000 0.091 0.000 0.930 244 D CB 1.293 42.104 40.800 0.018 0.000 1.175 244 D HN 0.539 nan 8.370 nan 0.000 0.437 245 c N 0.456 119.028 118.600 -0.047 0.000 2.437 245 c HA -0.051 4.519 4.570 0.000 0.000 0.283 245 c C 1.698 175.740 174.090 -0.079 0.000 1.424 245 c CA 0.747 56.957 56.329 -0.198 0.000 1.782 245 c CB -1.935 40.401 42.510 -0.289 0.000 1.833 245 c HN 0.813 nan 8.230 nan 0.000 0.532 246 N N 0.463 119.165 118.700 0.004 0.000 2.322 246 N HA 0.070 4.810 4.740 0.000 0.000 0.194 246 N C -0.022 175.504 175.510 0.026 0.000 1.126 246 N CA -0.193 52.868 53.050 0.018 0.000 0.845 246 N CB 0.062 38.544 38.487 -0.009 0.000 0.976 246 N HN 0.310 nan 8.380 nan 0.000 0.475 247 I N 2.711 123.316 120.570 0.058 0.000 2.471 247 I HA 0.198 4.368 4.170 0.000 0.000 0.286 247 I C -2.185 173.787 176.117 -0.241 0.000 1.079 247 I CA -2.226 58.965 61.300 -0.183 0.000 1.398 247 I CB 0.409 38.154 38.000 -0.425 0.000 1.403 247 I HN -0.015 nan 8.210 nan 0.000 0.530 248 P HA 0.344 nan 4.420 nan 0.000 0.287 248 P C -1.392 175.667 177.300 -0.402 0.000 1.281 248 P CA 0.066 63.057 63.100 -0.182 0.000 0.781 248 P CB 0.627 32.260 31.700 -0.113 0.000 0.903 249 Y N 0.965 121.088 120.300 -0.294 0.000 2.669 249 Y HA 0.359 4.909 4.550 0.000 0.000 0.335 249 Y C 0.894 176.512 175.900 -0.471 0.000 1.116 249 Y CA -1.400 56.287 58.100 -0.688 0.000 1.081 249 Y CB 1.512 39.243 38.460 -1.214 0.000 1.297 249 Y HN 0.254 nan 8.280 nan 0.000 0.484 250 Y N -0.133 120.055 120.300 -0.186 0.000 2.220 250 Y HA 0.312 4.862 4.550 0.000 0.000 0.347 250 Y C 0.274 176.222 175.900 0.078 0.000 1.311 250 Y CA -0.274 57.718 58.100 -0.180 0.000 1.593 250 Y CB 0.584 38.668 38.460 -0.627 0.000 1.419 250 Y HN 0.375 nan 8.280 nan 0.000 0.614 251 c N 2.203 121.065 118.600 0.436 0.000 2.551 251 c HA 0.651 5.221 4.570 0.000 0.000 0.332 251 c C -0.907 173.434 174.090 0.419 0.000 1.139 251 c CA -0.825 55.767 56.329 0.438 0.000 1.328 251 c CB -1.036 41.670 42.510 0.328 0.000 1.903 251 c HN 0.643 nan 8.230 nan 0.000 0.459 252 I N 5.252 126.034 120.570 0.353 0.000 2.412 252 I HA 0.538 4.708 4.170 0.000 0.000 0.296 252 I C 0.105 176.294 176.117 0.119 0.000 0.987 252 I CA -0.219 61.150 61.300 0.116 0.000 1.180 252 I CB 1.375 39.377 38.000 0.004 0.000 1.340 252 I HN 0.586 nan 8.210 nan 0.000 0.455 253 c N 3.615 122.257 118.600 0.071 0.000 2.470 253 c HA 0.985 5.555 4.570 0.000 0.000 0.341 253 c C 0.513 174.664 174.090 0.102 0.000 1.190 253 c CA -0.577 55.821 56.329 0.114 0.000 1.904 253 c CB 1.178 43.776 42.510 0.146 0.000 2.354 253 c HN 0.987 nan 8.230 nan 0.000 0.509 254 G N 1.050 109.889 108.800 0.065 0.000 2.742 254 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 254 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 254 G C -2.094 172.747 174.900 -0.098 0.000 1.436 254 G CA -0.428 44.624 45.100 -0.080 0.000 0.928 254 G HN 0.830 nan 8.290 nan 0.000 0.520 255 K N 1.106 121.385 120.400 -0.202 0.000 2.535 255 K HA 0.365 4.685 4.320 0.000 0.000 0.251 255 K C -0.791 175.712 176.600 -0.162 0.000 0.942 255 K CA -0.804 55.407 56.287 -0.128 0.000 0.798 255 K CB 1.898 34.349 32.500 -0.081 0.000 1.267 255 K HN 0.405 nan 8.250 nan 0.000 0.434 256 K N 4.067 124.403 120.400 -0.107 0.000 2.249 256 K HA 0.263 4.583 4.320 0.000 0.000 0.280 256 K C -0.221 176.332 176.600 -0.078 0.000 1.033 256 K CA -0.378 55.854 56.287 -0.092 0.000 0.946 256 K CB 0.662 33.127 32.500 -0.060 0.000 1.005 256 K HN 0.450 nan 8.250 nan 0.000 0.469 257 L N 2.958 124.132 121.223 -0.082 0.000 2.290 257 L HA 0.125 4.465 4.340 0.000 0.000 0.284 257 L C 0.522 177.365 176.870 -0.045 0.000 1.078 257 L CA -0.229 54.570 54.840 -0.068 0.000 0.815 257 L CB 0.874 42.879 42.059 -0.090 0.000 1.162 257 L HN 0.624 nan 8.230 nan 0.000 0.435 258 D N 0.952 121.335 120.400 -0.028 0.000 2.346 258 D HA 0.080 4.720 4.640 0.000 0.000 0.206 258 D C 0.147 176.449 176.300 0.004 0.000 1.001 258 D CA 1.023 55.015 54.000 -0.013 0.000 0.871 258 D CB 0.486 41.281 40.800 -0.009 0.000 0.943 258 D HN 0.351 nan 8.370 nan 0.000 0.518 259 K N 0.018 120.424 120.400 0.010 0.000 2.426 259 K HA 0.228 4.548 4.320 0.000 0.000 0.251 259 K C -1.039 175.606 176.600 0.076 0.000 0.941 259 K CA -1.069 55.250 56.287 0.052 0.000 0.808 259 K CB 2.095 34.627 32.500 0.053 0.000 1.265 259 K HN -0.156 nan 8.250 nan 0.000 0.432 260 F N 4.124 124.058 119.950 -0.027 0.000 2.590 260 F HA 0.057 4.584 4.527 0.000 0.000 0.389 260 F C -1.813 173.974 175.800 -0.023 0.000 1.049 260 F CA -1.381 56.603 58.000 -0.027 0.000 1.199 260 F CB 0.121 39.106 39.000 -0.026 0.000 1.058 260 F HN 0.290 nan 8.300 nan 0.000 0.556 261 P HA -0.065 nan 4.420 nan 0.000 0.255 261 P C -0.656 176.794 177.300 0.250 0.000 1.161 261 P CA 0.362 63.537 63.100 0.125 0.000 0.768 261 P CB 0.201 31.910 31.700 0.014 0.000 0.746 262 D N 0.000 120.482 120.400 0.137 0.000 6.856 262 D HA 0.000 4.640 4.640 0.000 0.000 0.175 262 D CA 0.000 54.058 54.000 0.097 0.000 0.868 262 D CB 0.000 40.831 40.800 0.053 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683