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 1s55_1_B DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNMTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLMVY VVKTSIKIPS SHNLMKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.632 177.584 0.080 0.000 1.274 161 A CA 0.000 52.081 52.037 0.074 0.000 0.836 161 A CB 0.000 19.035 19.000 0.058 0.000 0.831 162 Q N 1.000 120.871 119.800 0.119 0.000 2.397 162 Q HA 0.474 4.814 4.340 0.001 0.000 0.275 162 Q C -2.905 173.185 176.000 0.150 0.000 1.090 162 Q CA -2.113 53.760 55.803 0.116 0.000 0.809 162 Q CB 2.876 31.686 28.738 0.119 0.000 1.362 162 Q HN 0.295 nan 8.270 nan 0.000 0.431 163 P HA 0.271 nan 4.420 nan 0.000 0.272 163 P C -1.027 176.424 177.300 0.251 0.000 1.230 163 P CA 0.095 63.226 63.100 0.052 0.000 0.788 163 P CB 0.417 32.211 31.700 0.157 0.000 0.949 164 F N -2.064 118.033 119.950 0.245 0.000 2.877 164 F HA 0.815 5.342 4.527 0.001 0.000 0.319 164 F C -2.097 173.832 175.800 0.214 0.000 1.174 164 F CA -1.642 56.537 58.000 0.298 0.000 0.903 164 F CB 0.595 39.758 39.000 0.272 0.000 1.357 164 F HN 0.605 nan 8.300 nan 0.000 0.472 165 A N 0.671 123.868 122.820 0.629 0.000 2.583 165 A HA 0.619 4.939 4.320 0.001 0.000 0.298 165 A C -2.498 175.256 177.584 0.283 0.000 1.055 165 A CA -0.449 51.803 52.037 0.358 0.000 0.714 165 A CB 0.967 20.002 19.000 0.058 0.000 1.277 165 A HN 1.531 nan 8.150 nan 0.000 0.406 166 H N 1.629 120.765 119.070 0.110 0.000 3.177 166 H HA 0.620 5.176 4.556 0.001 0.000 0.314 166 H C -1.631 173.704 175.328 0.012 0.000 1.059 166 H CA -0.309 55.775 56.048 0.059 0.000 1.515 166 H CB 0.566 30.429 29.762 0.168 0.000 1.672 166 H HN 0.595 nan 8.280 nan 0.000 0.514 167 L N 4.272 125.219 121.223 -0.459 0.000 2.309 167 L HA 0.534 4.875 4.340 0.001 0.000 0.282 167 L C 0.265 177.194 176.870 0.098 0.000 1.036 167 L CA -0.927 53.783 54.840 -0.217 0.000 0.806 167 L CB 1.853 43.584 42.059 -0.546 0.000 1.220 167 L HN 0.665 nan 8.230 nan 0.000 0.429 168 T N -0.605 114.218 114.554 0.449 0.000 2.888 168 T HA 0.497 4.848 4.350 0.001 0.000 0.284 168 T C 0.113 175.213 174.700 0.667 0.000 1.017 168 T CA -0.827 61.633 62.100 0.599 0.000 1.022 168 T CB 1.826 70.963 68.868 0.449 0.000 1.013 168 T HN 0.212 nan 8.240 nan 0.000 0.465 169 I N 2.631 123.429 120.570 0.380 0.000 2.752 169 I HA 0.080 4.250 4.170 0.001 0.000 0.287 169 I C 0.771 176.801 176.117 -0.145 0.000 1.188 169 I CA 0.257 61.432 61.300 -0.208 0.000 1.427 169 I CB 0.219 38.074 38.000 -0.242 0.000 1.365 169 I HN 0.903 nan 8.210 nan 0.000 0.585 170 N N 5.118 123.539 118.700 -0.465 0.000 2.696 170 N HA 0.360 5.100 4.740 0.001 0.000 0.246 170 N C 0.178 175.504 175.510 -0.306 0.000 1.057 170 N CA -0.423 52.302 53.050 -0.541 0.000 0.867 170 N CB 0.879 38.738 38.487 -1.048 0.000 1.141 170 N HN 0.668 nan 8.380 nan 0.000 0.517 171 A N 2.764 125.503 122.820 -0.135 0.000 2.236 171 A HA 0.158 4.478 4.320 0.001 0.000 0.214 171 A C 1.882 179.430 177.584 -0.061 0.000 1.287 171 A CA 0.518 52.499 52.037 -0.094 0.000 0.909 171 A CB -0.478 18.505 19.000 -0.029 0.000 0.839 171 A HN 0.769 nan 8.150 nan 0.000 0.486 172 A N 0.470 123.242 122.820 -0.079 0.000 1.948 172 A HA -0.046 4.274 4.320 0.001 0.000 0.220 172 A C 1.989 179.549 177.584 -0.040 0.000 1.177 172 A CA 1.738 53.752 52.037 -0.038 0.000 0.636 172 A CB -0.802 18.169 19.000 -0.049 0.000 0.815 172 A HN 0.855 nan 8.150 nan 0.000 0.449 173 S N -1.623 114.036 115.700 -0.068 0.000 2.546 173 S HA 0.492 4.962 4.470 0.001 0.000 0.265 173 S C 0.114 174.693 174.600 -0.036 0.000 1.190 173 S CA 0.186 58.354 58.200 -0.053 0.000 1.014 173 S CB 0.594 63.751 63.200 -0.071 0.000 1.087 173 S HN 0.627 nan 8.310 nan 0.000 0.525 174 I N 0.594 121.147 120.570 -0.027 0.000 2.900 174 I HA 0.382 4.553 4.170 0.001 0.000 0.331 174 I C -2.843 173.271 176.117 -0.005 0.000 1.427 174 I CA -2.133 59.161 61.300 -0.010 0.000 0.836 174 I CB 0.170 38.170 38.000 0.000 0.000 2.115 174 I HN 0.331 nan 8.210 nan 0.000 0.578 175 P HA 0.125 nan 4.420 nan 0.000 0.257 175 P C -0.326 176.988 177.300 0.023 0.000 1.227 175 P CA 0.399 63.496 63.100 -0.005 0.000 0.981 175 P CB 0.202 31.887 31.700 -0.026 0.000 1.044 176 S N 2.709 118.428 115.700 0.032 0.000 2.217 176 S HA 0.605 5.076 4.470 0.001 0.000 0.168 176 S C 0.190 174.827 174.600 0.063 0.000 1.526 176 S CA -0.399 57.832 58.200 0.051 0.000 1.150 176 S CB -0.517 62.711 63.200 0.047 0.000 1.158 176 S HN 0.464 nan 8.310 nan 0.000 0.473 177 G N 0.599 109.446 108.800 0.077 0.000 2.949 177 G HA2 0.569 4.530 3.960 0.001 0.000 0.285 177 G HA3 0.569 4.530 3.960 0.001 0.000 0.285 177 G C 0.000 174.963 174.900 0.104 0.000 1.395 177 G CA -0.583 44.586 45.100 0.114 0.000 0.901 177 G HN 0.386 nan 8.290 nan 0.000 0.519 178 S N -1.325 114.452 115.700 0.127 0.000 2.670 178 S HA 0.198 4.668 4.470 0.001 0.000 0.241 178 S C 0.383 174.942 174.600 -0.069 0.000 1.077 178 S CA -0.112 58.065 58.200 -0.039 0.000 0.899 178 S CB -0.080 63.015 63.200 -0.175 0.000 0.835 178 S HN 0.638 nan 8.310 nan 0.000 0.481 179 H N 3.166 122.224 119.070 -0.020 0.000 2.757 179 H HA 0.343 4.900 4.556 0.001 0.000 0.370 179 H C 0.340 175.661 175.328 -0.011 0.000 1.172 179 H CA -0.277 55.758 56.048 -0.022 0.000 1.426 179 H CB 0.173 29.920 29.762 -0.026 0.000 1.438 179 H HN 0.189 nan 8.280 nan 0.000 0.612 180 K N 0.702 121.163 120.400 0.103 0.000 2.412 180 K HA 0.390 4.711 4.320 0.001 0.000 0.281 180 K C -0.404 176.216 176.600 0.034 0.000 1.027 180 K CA -0.414 55.910 56.287 0.062 0.000 0.989 180 K CB 0.477 32.968 32.500 -0.016 0.000 0.935 180 K HN 0.458 nan 8.250 nan 0.000 0.475 181 V N -1.059 118.880 119.914 0.042 0.000 3.156 181 V HA 0.611 4.732 4.120 0.001 0.000 0.311 181 V C -0.724 175.377 176.094 0.011 0.000 1.208 181 V CA -1.007 61.301 62.300 0.012 0.000 1.063 181 V CB 2.070 33.903 31.823 0.017 0.000 1.098 181 V HN 0.793 nan 8.190 nan 0.000 0.452 182 T N 2.972 117.524 114.554 -0.004 0.000 2.821 182 T HA 0.554 4.904 4.350 0.001 0.000 0.307 182 T C -0.147 174.566 174.700 0.021 0.000 1.034 182 T CA -0.218 61.885 62.100 0.005 0.000 0.953 182 T CB 0.335 69.194 68.868 -0.016 0.000 0.968 182 T HN 0.616 nan 8.240 nan 0.000 0.462 183 L N 3.329 124.583 121.223 0.052 0.000 2.584 183 L HA 0.118 4.458 4.340 0.001 0.000 0.272 183 L C 1.428 178.365 176.870 0.111 0.000 1.195 183 L CA -0.070 54.781 54.840 0.018 0.000 0.920 183 L CB 0.329 42.395 42.059 0.011 0.000 1.173 183 L HN 0.756 nan 8.230 nan 0.000 0.489 184 S N -1.011 114.683 115.700 -0.010 0.000 2.603 184 S HA 0.078 4.549 4.470 0.001 0.000 0.232 184 S C 0.460 175.064 174.600 0.007 0.000 1.016 184 S CA -0.231 58.005 58.200 0.060 0.000 0.976 184 S CB 0.403 63.613 63.200 0.016 0.000 0.921 184 S HN 0.597 nan 8.310 nan 0.000 0.516 185 S N 0.691 116.259 115.700 -0.220 0.000 2.532 185 S HA 0.716 5.187 4.470 0.001 0.000 0.318 185 S C -1.185 173.112 174.600 -0.505 0.000 1.083 185 S CA -0.708 57.326 58.200 -0.277 0.000 1.131 185 S CB -0.289 62.739 63.200 -0.287 0.000 0.973 185 S HN 0.513 nan 8.310 nan 0.000 0.468 186 W N 1.216 122.450 121.300 -0.110 0.000 2.950 186 W HA 0.572 5.232 4.660 0.001 0.000 0.340 186 W C -0.717 175.750 176.519 -0.086 0.000 1.139 186 W CA -1.148 56.153 57.345 -0.072 0.000 1.188 186 W CB 1.188 30.716 29.460 0.114 0.000 1.426 186 W HN 0.571 nan 8.180 nan 0.000 0.531 187 Y N 1.704 122.238 120.300 0.389 0.000 2.354 187 Y HA 0.200 4.751 4.550 0.001 0.000 0.322 187 Y C 1.437 177.543 175.900 0.344 0.000 1.253 187 Y CA -0.215 58.069 58.100 0.306 0.000 1.272 187 Y CB 1.151 39.724 38.460 0.188 0.000 1.255 187 Y HN 0.531 nan 8.280 nan 0.000 0.500 188 H N -0.460 118.792 119.070 0.304 0.000 3.566 188 H HA 0.162 4.719 4.556 0.001 0.000 0.259 188 H C -0.943 174.481 175.328 0.159 0.000 1.184 188 H CA 0.018 56.179 56.048 0.189 0.000 1.107 188 H CB 0.217 30.057 29.762 0.130 0.000 1.726 188 H HN 0.772 nan 8.280 nan 0.000 0.743 189 D N 0.010 120.277 120.400 -0.222 0.000 2.881 189 D HA 0.218 4.858 4.640 0.001 0.000 0.325 189 D C -0.108 176.106 176.300 -0.143 0.000 1.621 189 D CA -0.260 53.592 54.000 -0.246 0.000 0.785 189 D CB 0.133 40.654 40.800 -0.465 0.000 1.233 189 D HN 0.155 nan 8.370 nan 0.000 0.447 190 R N -0.004 120.428 120.500 -0.114 0.000 2.604 190 R HA 0.553 4.893 4.340 0.001 0.000 0.281 190 R C 0.831 177.001 176.300 -0.216 0.000 1.020 190 R CA 0.227 56.198 56.100 -0.215 0.000 0.899 190 R CB 1.768 31.815 30.300 -0.422 0.000 1.205 190 R HN 0.096 nan 8.270 nan 0.000 0.450 191 G N 2.670 111.288 108.800 -0.303 0.000 2.629 191 G HA2 -0.371 3.590 3.960 0.001 0.000 0.313 191 G HA3 -0.371 3.590 3.960 0.001 0.000 0.313 191 G C 0.459 175.205 174.900 -0.257 0.000 1.217 191 G CA 0.739 45.510 45.100 -0.549 0.000 0.994 191 G HN 0.820 nan 8.290 nan 0.000 0.549 192 W N 1.754 123.091 121.300 0.062 0.000 3.003 192 W HA 0.601 5.261 4.660 0.001 0.000 0.257 192 W C 1.882 178.529 176.519 0.212 0.000 1.308 192 W CA -0.233 57.164 57.345 0.085 0.000 1.529 192 W CB -0.009 29.493 29.460 0.069 0.000 1.115 192 W HN 0.726 nan 8.180 nan 0.000 0.659 193 A N 2.841 125.865 122.820 0.340 0.000 2.520 193 A HA 0.365 4.686 4.320 0.001 0.000 0.245 193 A C 0.380 178.113 177.584 0.249 0.000 1.072 193 A CA 0.362 52.583 52.037 0.307 0.000 0.761 193 A CB -0.128 19.023 19.000 0.250 0.000 1.004 193 A HN 0.373 nan 8.150 nan 0.000 0.499 194 K N 1.191 121.765 120.400 0.291 0.000 2.617 194 K HA 0.839 5.159 4.320 0.001 0.000 0.293 194 K C -1.362 175.434 176.600 0.328 0.000 1.034 194 K CA -0.786 55.674 56.287 0.288 0.000 0.884 194 K CB 1.443 34.149 32.500 0.344 0.000 1.541 194 K HN 0.706 nan 8.250 nan 0.000 0.409 195 I N -0.024 120.717 120.570 0.286 0.000 2.800 195 I HA 0.348 4.519 4.170 0.001 0.000 0.294 195 I C -2.112 173.913 176.117 -0.154 0.000 1.538 195 I CA -0.144 61.227 61.300 0.118 0.000 1.010 195 I CB 2.431 40.509 38.000 0.130 0.000 1.381 195 I HN 0.802 nan 8.210 nan 0.000 0.462 196 S N 4.778 120.187 115.700 -0.486 0.000 2.668 196 S HA 0.441 4.911 4.470 0.001 0.000 0.277 196 S C 0.009 174.413 174.600 -0.327 0.000 1.170 196 S CA 0.268 58.140 58.200 -0.546 0.000 0.994 196 S CB 1.119 63.629 63.200 -1.150 0.000 1.051 196 S HN 0.993 nan 8.310 nan 0.000 0.484 197 N N 2.752 121.358 118.700 -0.157 0.000 2.951 197 N HA -0.207 4.534 4.740 0.001 0.000 0.218 197 N C -0.341 175.142 175.510 -0.045 0.000 0.858 197 N CA 2.446 55.452 53.050 -0.073 0.000 1.050 197 N CB -1.419 37.041 38.487 -0.046 0.000 1.012 197 N HN 0.742 nan 8.380 nan 0.000 0.611 198 M N 0.160 119.723 119.600 -0.061 0.000 2.444 198 M HA 0.371 4.852 4.480 0.001 0.000 0.319 198 M C 0.228 176.502 176.300 -0.043 0.000 1.183 198 M CA -0.137 55.136 55.300 -0.045 0.000 1.032 198 M CB 1.764 34.342 32.600 -0.037 0.000 1.569 198 M HN 0.278 nan 8.290 nan 0.000 0.468 199 T N 0.009 114.533 114.554 -0.051 0.000 2.863 199 T HA 0.676 5.026 4.350 0.001 0.000 0.285 199 T C -0.862 173.798 174.700 -0.067 0.000 1.009 199 T CA -0.931 61.137 62.100 -0.054 0.000 0.989 199 T CB 1.601 70.441 68.868 -0.047 0.000 1.004 199 T HN 0.677 nan 8.240 nan 0.000 0.455 200 L N 2.233 123.399 121.223 -0.094 0.000 2.296 200 L HA 0.685 5.026 4.340 0.001 0.000 0.286 200 L C -0.270 176.557 176.870 -0.071 0.000 1.023 200 L CA -0.531 54.260 54.840 -0.083 0.000 0.812 200 L CB 1.826 43.815 42.059 -0.117 0.000 1.223 200 L HN 0.895 nan 8.230 nan 0.000 0.421 201 S N 5.366 121.051 115.700 -0.025 0.000 2.395 201 S HA 0.318 4.788 4.470 0.001 0.000 0.207 201 S C -0.469 174.140 174.600 0.016 0.000 1.454 201 S CA -0.603 57.587 58.200 -0.017 0.000 1.211 201 S CB -0.216 62.971 63.200 -0.023 0.000 1.093 201 S HN 0.816 nan 8.310 nan 0.000 0.472 202 N N 2.869 121.589 118.700 0.033 0.000 2.671 202 N HA -0.179 4.562 4.740 0.001 0.000 0.261 202 N C 0.735 176.317 175.510 0.119 0.000 1.053 202 N CA 1.297 54.383 53.050 0.060 0.000 0.732 202 N CB -1.439 37.062 38.487 0.023 0.000 0.887 202 N HN 1.380 nan 8.380 nan 0.000 0.546 203 G N -0.697 108.250 108.800 0.244 0.000 2.147 203 G HA2 -0.310 3.651 3.960 0.001 0.000 0.244 203 G HA3 -0.310 3.651 3.960 0.001 0.000 0.244 203 G C -0.221 174.760 174.900 0.134 0.000 1.005 203 G CA 0.407 45.718 45.100 0.352 0.000 0.713 203 G HN 0.381 nan 8.290 nan 0.000 0.515 204 K N -0.039 120.410 120.400 0.081 0.000 2.572 204 K HA 0.402 4.722 4.320 0.001 0.000 0.244 204 K C -0.465 176.139 176.600 0.006 0.000 0.965 204 K CA -0.973 55.324 56.287 0.018 0.000 0.943 204 K CB 1.643 34.138 32.500 -0.008 0.000 1.154 204 K HN 0.203 nan 8.250 nan 0.000 0.447 205 L N 3.861 125.095 121.223 0.019 0.000 2.385 205 L HA 0.202 4.542 4.340 0.001 0.000 0.285 205 L C 0.307 177.135 176.870 -0.070 0.000 1.125 205 L CA 0.146 54.973 54.840 -0.023 0.000 0.890 205 L CB -0.003 42.057 42.059 0.001 0.000 1.251 205 L HN 0.391 nan 8.230 nan 0.000 0.445 206 R N 3.675 124.131 120.500 -0.074 0.000 2.298 206 R HA 0.418 4.758 4.340 0.001 0.000 0.310 206 R C -1.057 175.175 176.300 -0.113 0.000 1.068 206 R CA -0.604 55.443 56.100 -0.088 0.000 0.957 206 R CB 0.803 31.063 30.300 -0.066 0.000 1.003 206 R HN 0.481 nan 8.270 nan 0.000 0.454 207 V N 5.606 125.428 119.914 -0.153 0.000 2.455 207 V HA 0.077 4.198 4.120 0.001 0.000 0.273 207 V C 0.347 176.373 176.094 -0.113 0.000 1.045 207 V CA -0.250 61.931 62.300 -0.199 0.000 0.976 207 V CB 1.191 32.825 31.823 -0.315 0.000 0.993 207 V HN 0.821 nan 8.190 nan 0.000 0.475 208 N N 4.567 123.227 118.700 -0.066 0.000 2.321 208 N HA 0.152 4.892 4.740 0.001 0.000 0.242 208 N C -0.117 175.396 175.510 0.005 0.000 1.141 208 N CA 0.083 53.115 53.050 -0.029 0.000 0.864 208 N CB 0.842 39.317 38.487 -0.021 0.000 1.100 208 N HN 0.847 nan 8.380 nan 0.000 0.510 209 Q N 0.727 120.540 119.800 0.021 0.000 2.507 209 Q HA 0.108 4.449 4.340 0.001 0.000 0.242 209 Q C -1.996 174.074 176.000 0.116 0.000 0.911 209 Q CA -0.523 55.325 55.803 0.075 0.000 1.019 209 Q CB 1.031 29.842 28.738 0.120 0.000 1.523 209 Q HN -0.047 nan 8.270 nan 0.000 0.459 210 D N 1.409 121.843 120.400 0.056 0.000 2.378 210 D HA 0.628 5.268 4.640 0.001 0.000 0.238 210 D C 0.464 176.820 176.300 0.094 0.000 1.180 210 D CA 1.879 55.898 54.000 0.032 0.000 0.895 210 D CB 1.009 41.791 40.800 -0.030 0.000 1.192 210 D HN 0.835 nan 8.370 nan 0.000 0.438 211 G N -0.601 108.207 108.800 0.013 0.000 2.359 211 G HA2 0.163 4.124 3.960 0.001 0.000 0.314 211 G HA3 0.163 4.124 3.960 0.001 0.000 0.314 211 G C -1.568 173.275 174.900 -0.094 0.000 1.364 211 G CA -1.165 43.898 45.100 -0.062 0.000 0.978 211 G HN 0.249 nan 8.290 nan 0.000 0.615 212 F N 0.578 120.558 119.950 0.049 0.000 2.411 212 F HA 0.668 5.196 4.527 0.001 0.000 0.350 212 F C 0.040 175.796 175.800 -0.072 0.000 1.114 212 F CA -0.195 57.736 58.000 -0.115 0.000 1.135 212 F CB 1.130 39.921 39.000 -0.348 0.000 1.120 212 F HN 0.352 nan 8.300 nan 0.000 0.495 213 Y N 1.747 122.022 120.300 -0.043 0.000 2.468 213 Y HA 0.339 4.890 4.550 0.001 0.000 0.342 213 Y C -0.798 175.124 175.900 0.037 0.000 1.021 213 Y CA -1.637 56.475 58.100 0.021 0.000 1.079 213 Y CB 1.204 39.665 38.460 0.003 0.000 1.226 213 Y HN 0.454 nan 8.280 nan 0.000 0.460 214 Y N 3.702 123.962 120.300 -0.067 0.000 2.367 214 Y HA 0.574 5.125 4.550 0.001 0.000 0.342 214 Y C -1.133 174.765 175.900 -0.004 0.000 0.979 214 Y CA -0.922 57.143 58.100 -0.058 0.000 1.161 214 Y CB 0.304 38.535 38.460 -0.381 0.000 1.155 214 Y HN 0.483 nan 8.280 nan 0.000 0.503 215 L N 7.829 128.877 121.223 -0.292 0.000 2.334 215 L HA 0.513 4.854 4.340 0.001 0.000 0.275 215 L C -1.117 175.621 176.870 -0.219 0.000 1.036 215 L CA -1.204 53.530 54.840 -0.177 0.000 0.807 215 L CB 1.162 43.173 42.059 -0.080 0.000 1.231 215 L HN 0.707 nan 8.230 nan 0.000 0.438 216 Y N 0.473 120.750 120.300 -0.038 0.000 2.581 216 Y HA 0.854 5.404 4.550 0.001 0.000 0.337 216 Y C -1.222 174.793 175.900 0.192 0.000 1.108 216 Y CA -1.254 56.892 58.100 0.076 0.000 1.033 216 Y CB 1.629 40.235 38.460 0.244 0.000 1.318 216 Y HN 0.624 nan 8.280 nan 0.000 0.459 217 A N 2.550 125.547 122.820 0.295 0.000 2.488 217 A HA 0.657 4.977 4.320 0.001 0.000 0.298 217 A C -2.096 175.525 177.584 0.061 0.000 1.044 217 A CA -0.716 51.420 52.037 0.165 0.000 0.693 217 A CB 1.675 20.693 19.000 0.031 0.000 1.272 217 A HN 0.837 nan 8.150 nan 0.000 0.402 218 N N 1.491 120.068 118.700 -0.206 0.000 2.399 218 N HA 0.640 5.381 4.740 0.001 0.000 0.284 218 N C -1.338 173.967 175.510 -0.341 0.000 1.025 218 N CA -0.378 52.464 53.050 -0.347 0.000 0.885 218 N CB 0.923 39.011 38.487 -0.666 0.000 1.339 218 N HN 0.444 nan 8.380 nan 0.000 0.487 219 I N 2.962 123.385 120.570 -0.245 0.000 2.418 219 I HA 0.360 4.531 4.170 0.001 0.000 0.287 219 I C -0.341 175.516 176.117 -0.433 0.000 1.008 219 I CA -0.708 60.400 61.300 -0.319 0.000 1.104 219 I CB 0.824 38.628 38.000 -0.327 0.000 1.264 219 I HN 0.494 nan 8.210 nan 0.000 0.438 220 C N 6.374 125.429 119.300 -0.408 0.000 2.358 220 C HA 0.673 5.133 4.460 0.001 0.000 0.342 220 C C -0.059 174.612 174.990 -0.532 0.000 1.234 220 C CA -0.409 58.379 59.018 -0.384 0.000 1.969 220 C CB 0.547 28.300 27.740 0.023 0.000 2.346 220 C HN 0.532 nan 8.230 nan 0.000 0.525 221 F N 3.558 123.338 119.950 -0.282 0.000 2.532 221 F HA 0.784 5.312 4.527 0.001 0.000 0.321 221 F C 0.412 176.237 175.800 0.042 0.000 1.089 221 F CA -0.607 57.393 58.000 0.001 0.000 0.926 221 F CB 1.357 40.428 39.000 0.119 0.000 1.168 221 F HN 0.534 nan 8.300 nan 0.000 0.459 222 R N 2.216 122.964 120.500 0.413 0.000 2.710 222 R HA 0.505 4.845 4.340 0.001 0.000 0.270 222 R C -2.312 174.118 176.300 0.215 0.000 1.021 222 R CA -0.628 55.569 56.100 0.162 0.000 0.889 222 R CB 2.022 32.522 30.300 0.333 0.000 1.243 222 R HN 0.854 nan 8.270 nan 0.000 0.464 223 H N 1.258 120.183 119.070 -0.242 0.000 3.038 223 H HA 0.385 4.942 4.556 0.001 0.000 0.362 223 H C -1.350 173.906 175.328 -0.121 0.000 1.167 223 H CA -0.345 55.687 56.048 -0.027 0.000 1.197 223 H CB 1.805 31.661 29.762 0.156 0.000 1.840 223 H HN 0.709 nan 8.280 nan 0.000 0.540 224 H N 2.916 121.709 119.070 -0.462 0.000 2.469 224 H HA 0.020 4.577 4.556 0.001 0.000 0.342 224 H C 0.708 175.874 175.328 -0.270 0.000 1.115 224 H CA -0.296 55.642 56.048 -0.185 0.000 1.204 224 H CB 2.367 32.095 29.762 -0.056 0.000 1.492 224 H HN 0.749 nan 8.280 nan 0.000 0.499 225 E N 2.030 122.332 120.200 0.170 0.000 2.171 225 E HA -0.144 4.206 4.350 0.001 0.000 0.197 225 E C 1.229 177.912 176.600 0.137 0.000 0.997 225 E CA 1.869 58.397 56.400 0.213 0.000 0.810 225 E CB 0.060 29.878 29.700 0.196 0.000 0.738 225 E HN 0.641 nan 8.360 nan 0.000 0.467 226 T N -0.214 114.396 114.554 0.094 0.000 2.778 226 T HA -0.108 4.242 4.350 0.001 0.000 0.269 226 T C 0.939 175.670 174.700 0.051 0.000 1.050 226 T CA 1.278 63.411 62.100 0.055 0.000 1.137 226 T CB -0.274 68.602 68.868 0.013 0.000 0.860 226 T HN 0.029 nan 8.240 nan 0.000 0.468 227 S N 1.893 117.610 115.700 0.027 0.000 3.900 227 S HA 0.443 4.913 4.470 0.001 0.000 0.248 227 S C 0.765 175.455 174.600 0.150 0.000 1.310 227 S CA -0.746 57.488 58.200 0.056 0.000 0.915 227 S CB -0.078 63.119 63.200 -0.004 0.000 1.588 227 S HN 0.558 nan 8.310 nan 0.000 0.472 228 G N 0.167 109.040 108.800 0.122 0.000 2.753 228 G HA2 0.536 4.497 3.960 0.001 0.000 0.285 228 G HA3 0.536 4.497 3.960 0.001 0.000 0.285 228 G C 0.017 174.979 174.900 0.102 0.000 1.344 228 G CA -0.905 44.275 45.100 0.134 0.000 1.050 228 G HN 0.422 nan 8.290 nan 0.000 0.532 229 S N -2.198 113.555 115.700 0.088 0.000 3.641 229 S HA -0.168 4.302 4.470 0.001 0.000 0.346 229 S C -0.048 174.590 174.600 0.064 0.000 1.074 229 S CA 0.835 59.074 58.200 0.065 0.000 1.026 229 S CB -2.142 61.090 63.200 0.053 0.000 0.908 229 S HN 1.919 nan 8.310 nan 0.000 0.479 230 V N -2.748 117.213 119.914 0.077 0.000 2.808 230 V HA 0.758 4.879 4.120 0.001 0.000 0.308 230 V C -2.824 173.295 176.094 0.042 0.000 1.099 230 V CA -2.570 59.770 62.300 0.067 0.000 0.920 230 V CB 1.520 33.403 31.823 0.100 0.000 1.014 230 V HN -0.052 nan 8.190 nan 0.000 0.425 231 P HA 0.366 nan 4.420 nan 0.000 0.266 231 P C 0.054 177.312 177.300 -0.070 0.000 1.215 231 P CA 0.419 63.508 63.100 -0.019 0.000 0.763 231 P CB 0.436 32.126 31.700 -0.017 0.000 0.806 232 T N -1.470 113.025 114.554 -0.098 0.000 4.205 232 T HA 0.168 4.519 4.350 0.001 0.000 0.219 232 T C 0.012 174.635 174.700 -0.127 0.000 0.975 232 T CA -0.628 61.359 62.100 -0.187 0.000 1.484 232 T CB -0.220 68.433 68.868 -0.358 0.000 0.805 232 T HN 0.268 nan 8.240 nan 0.000 0.616 233 D N 0.404 120.755 120.400 -0.082 0.000 2.725 233 D HA 0.069 4.709 4.640 0.001 0.000 0.269 233 D C -0.018 176.276 176.300 -0.011 0.000 1.018 233 D CA 0.165 54.148 54.000 -0.029 0.000 0.956 233 D CB 0.435 41.237 40.800 0.003 0.000 1.141 233 D HN 0.460 nan 8.370 nan 0.000 0.478 234 Y N 1.227 121.428 120.300 -0.165 0.000 2.376 234 Y HA 0.578 5.129 4.550 0.001 0.000 0.340 234 Y C -1.462 174.283 175.900 -0.258 0.000 0.965 234 Y CA -0.978 57.004 58.100 -0.197 0.000 1.078 234 Y CB 1.114 39.482 38.460 -0.152 0.000 1.193 234 Y HN -0.137 nan 8.280 nan 0.000 0.452 235 L N 5.498 126.170 121.223 -0.919 0.000 2.409 235 L HA 0.516 4.856 4.340 0.001 0.000 0.262 235 L C -1.133 175.124 176.870 -1.023 0.000 0.992 235 L CA -0.902 53.389 54.840 -0.914 0.000 0.817 235 L CB 2.740 44.292 42.059 -0.846 0.000 1.350 235 L HN 0.541 nan 8.230 nan 0.000 0.411 236 Q N 3.477 122.795 119.800 -0.803 0.000 2.464 236 Q HA 0.468 4.809 4.340 0.001 0.000 0.256 236 Q C -1.350 174.319 176.000 -0.552 0.000 1.020 236 Q CA -0.346 55.092 55.803 -0.609 0.000 0.716 236 Q CB 1.793 30.275 28.738 -0.426 0.000 1.230 236 Q HN 0.464 nan 8.270 nan 0.000 0.494 237 L N 3.682 124.513 121.223 -0.652 0.000 2.282 237 L HA 0.459 4.800 4.340 0.001 0.000 0.287 237 L C -0.361 176.290 176.870 -0.365 0.000 1.075 237 L CA -0.072 54.278 54.840 -0.817 0.000 0.839 237 L CB 0.002 41.402 42.059 -1.099 0.000 1.219 237 L HN 0.400 nan 8.230 nan 0.000 0.434 238 M N 3.390 122.860 119.600 -0.216 0.000 2.662 238 M HA 0.594 5.075 4.480 0.001 0.000 0.310 238 M C -0.713 175.535 176.300 -0.088 0.000 1.204 238 M CA -0.781 54.421 55.300 -0.163 0.000 0.891 238 M CB 2.828 35.293 32.600 -0.224 0.000 1.732 238 M HN 0.244 nan 8.290 nan 0.000 0.467 239 V N 2.135 121.845 119.914 -0.340 0.000 2.841 239 V HA 0.706 4.827 4.120 0.001 0.000 0.310 239 V C -2.216 173.571 176.094 -0.512 0.000 1.090 239 V CA -0.360 61.813 62.300 -0.211 0.000 0.930 239 V CB 2.566 34.354 31.823 -0.059 0.000 1.014 239 V HN 0.779 nan 8.190 nan 0.000 0.425 240 Y N 3.907 124.197 120.300 -0.016 0.000 2.386 240 Y HA 0.599 5.149 4.550 0.001 0.000 0.334 240 Y C -0.203 175.637 175.900 -0.100 0.000 1.002 240 Y CA -0.975 57.099 58.100 -0.044 0.000 1.068 240 Y CB 2.237 40.674 38.460 -0.038 0.000 1.203 240 Y HN 0.364 nan 8.280 nan 0.000 0.443 241 V N 5.067 124.984 119.914 0.005 0.000 2.304 241 V HA 0.364 4.484 4.120 0.001 0.000 0.269 241 V C -0.081 175.944 176.094 -0.115 0.000 1.036 241 V CA -0.703 61.528 62.300 -0.115 0.000 0.840 241 V CB 0.370 32.100 31.823 -0.155 0.000 1.036 241 V HN 0.586 nan 8.190 nan 0.000 0.466 242 V N 4.284 124.131 119.914 -0.111 0.000 2.716 242 V HA 0.560 4.681 4.120 0.001 0.000 0.304 242 V C 0.163 176.174 176.094 -0.138 0.000 1.053 242 V CA -0.830 61.408 62.300 -0.103 0.000 0.984 242 V CB 1.976 33.746 31.823 -0.088 0.000 1.021 242 V HN 0.727 nan 8.190 nan 0.000 0.467 243 K N 1.769 122.101 120.400 -0.113 0.000 2.345 243 K HA 0.591 4.911 4.320 0.001 0.000 0.255 243 K C -0.954 175.599 176.600 -0.079 0.000 0.934 243 K CA -0.153 56.067 56.287 -0.111 0.000 0.801 243 K CB 2.074 34.499 32.500 -0.124 0.000 1.137 243 K HN 0.881 nan 8.250 nan 0.000 0.424 244 T N 0.704 115.206 114.554 -0.086 0.000 2.916 244 T HA 0.622 4.973 4.350 0.001 0.000 0.292 244 T C -1.237 173.424 174.700 -0.064 0.000 1.064 244 T CA -0.334 61.718 62.100 -0.081 0.000 1.011 244 T CB 1.561 70.374 68.868 -0.091 0.000 1.152 244 T HN 0.643 nan 8.240 nan 0.000 0.510 245 S N 1.499 117.168 115.700 -0.052 0.000 2.757 245 S HA 0.494 4.965 4.470 0.001 0.000 0.285 245 S C 0.522 175.099 174.600 -0.038 0.000 1.196 245 S CA -0.762 57.411 58.200 -0.044 0.000 0.856 245 S CB 0.597 63.778 63.200 -0.033 0.000 1.212 245 S HN 0.541 nan 8.310 nan 0.000 0.516 246 I N 1.917 122.468 120.570 -0.033 0.000 2.130 246 I HA 0.047 4.217 4.170 0.001 0.000 0.234 246 I C 1.359 177.463 176.117 -0.021 0.000 1.067 246 I CA 1.416 62.700 61.300 -0.027 0.000 1.339 246 I CB -1.493 36.492 38.000 -0.025 0.000 1.073 246 I HN 0.697 nan 8.210 nan 0.000 0.405 247 K N 1.598 121.989 120.400 -0.015 0.000 2.118 247 K HA 0.188 4.509 4.320 0.001 0.000 0.240 247 K C 0.746 177.349 176.600 0.004 0.000 1.035 247 K CA -0.655 55.629 56.287 -0.005 0.000 0.899 247 K CB 1.182 33.680 32.500 -0.005 0.000 1.085 247 K HN 0.203 nan 8.250 nan 0.000 0.498 248 I N 0.611 121.197 120.570 0.026 0.000 6.313 248 I HA -0.207 3.963 4.170 0.001 0.000 0.126 248 I C -1.577 174.560 176.117 0.033 0.000 1.598 248 I CA -0.338 61.005 61.300 0.071 0.000 2.457 248 I CB 0.034 38.085 38.000 0.085 0.000 3.027 248 I HN 0.753 nan 8.210 nan 0.000 0.280 249 P HA -0.047 nan 4.420 nan 0.000 0.221 249 P C 0.663 177.888 177.300 -0.125 0.000 1.155 249 P CA 0.997 64.062 63.100 -0.058 0.000 0.812 249 P CB -0.125 31.547 31.700 -0.048 0.000 0.801 250 S N 0.318 115.917 115.700 -0.168 0.000 2.552 250 S HA 0.074 4.544 4.470 0.001 0.000 0.289 250 S C 0.474 174.738 174.600 -0.559 0.000 1.304 250 S CA -0.381 57.634 58.200 -0.309 0.000 1.063 250 S CB -0.555 62.472 63.200 -0.289 0.000 0.848 250 S HN 0.043 nan 8.310 nan 0.000 0.499 251 S N 3.432 118.893 115.700 -0.398 0.000 2.546 251 S HA 0.101 4.571 4.470 0.001 0.000 0.290 251 S C -0.146 174.180 174.600 -0.456 0.000 1.290 251 S CA -0.059 57.938 58.200 -0.337 0.000 1.069 251 S CB -0.308 62.771 63.200 -0.203 0.000 0.846 251 S HN 0.739 nan 8.310 nan 0.000 0.495 252 H N 2.587 121.618 119.070 -0.065 0.000 2.744 252 H HA 0.288 4.845 4.556 0.001 0.000 0.339 252 H C -0.461 174.830 175.328 -0.062 0.000 1.004 252 H CA -0.831 55.186 56.048 -0.053 0.000 1.257 252 H CB 0.862 30.597 29.762 -0.045 0.000 1.552 252 H HN 0.485 nan 8.280 nan 0.000 0.522 253 N N 3.279 122.032 118.700 0.089 0.000 2.468 253 N HA 0.019 4.760 4.740 0.001 0.000 0.265 253 N C 1.312 176.833 175.510 0.018 0.000 1.199 253 N CA 0.001 53.082 53.050 0.051 0.000 0.928 253 N CB 1.442 39.993 38.487 0.108 0.000 1.059 253 N HN 0.566 nan 8.380 nan 0.000 0.467 254 L N 1.483 122.654 121.223 -0.087 0.000 2.221 254 L HA 0.231 4.572 4.340 0.001 0.000 0.202 254 L C 0.616 177.489 176.870 0.004 0.000 1.074 254 L CA 0.947 55.660 54.840 -0.211 0.000 0.795 254 L CB 0.043 41.648 42.059 -0.757 0.000 0.960 254 L HN 0.379 nan 8.230 nan 0.000 0.458 255 M N -0.757 118.841 119.600 -0.003 0.000 2.484 255 M HA 0.382 4.862 4.480 0.001 0.000 0.289 255 M C -1.078 175.244 176.300 0.035 0.000 1.206 255 M CA -0.376 54.969 55.300 0.076 0.000 0.892 255 M CB 3.243 35.901 32.600 0.096 0.000 1.712 255 M HN -0.205 nan 8.290 nan 0.000 0.462 256 K N 0.721 121.133 120.400 0.020 0.000 2.426 256 K HA 0.896 5.217 4.320 0.001 0.000 0.251 256 K C -1.282 175.261 176.600 -0.095 0.000 0.941 256 K CA -0.536 55.701 56.287 -0.083 0.000 0.808 256 K CB 2.695 35.183 32.500 -0.019 0.000 1.265 256 K HN 0.913 nan 8.250 nan 0.000 0.432 257 G N 0.472 109.160 108.800 -0.186 0.000 2.646 257 G HA2 0.720 4.680 3.960 0.001 0.000 0.291 257 G HA3 0.720 4.680 3.960 0.001 0.000 0.291 257 G C -0.895 173.945 174.900 -0.100 0.000 1.445 257 G CA -0.243 44.804 45.100 -0.088 0.000 0.814 257 G HN 0.939 nan 8.290 nan 0.000 0.495 258 G N -1.308 107.499 108.800 0.011 0.000 2.352 258 G HA2 0.644 4.604 3.960 0.001 0.000 0.283 258 G HA3 0.644 4.604 3.960 0.001 0.000 0.283 258 G C -0.858 174.073 174.900 0.051 0.000 1.308 258 G CA 0.839 45.983 45.100 0.075 0.000 0.892 258 G HN 2.130 nan 8.290 nan 0.000 0.504 259 S N -1.624 114.005 115.700 -0.118 0.000 2.578 259 S HA 0.744 5.214 4.470 0.001 0.000 0.272 259 S C -0.448 173.881 174.600 -0.452 0.000 1.145 259 S CA 0.694 58.701 58.200 -0.321 0.000 0.835 259 S CB 1.199 64.044 63.200 -0.591 0.000 1.104 259 S HN 2.038 nan 8.310 nan 0.000 0.458 260 T N 2.029 116.359 114.554 -0.373 0.000 2.837 260 T HA 0.775 5.125 4.350 0.001 0.000 0.285 260 T C -0.857 173.569 174.700 -0.457 0.000 0.984 260 T CA -0.752 61.105 62.100 -0.404 0.000 1.049 260 T CB 1.057 69.822 68.868 -0.173 0.000 0.947 260 T HN 0.488 nan 8.240 nan 0.000 0.472 261 K N 2.093 122.140 120.400 -0.590 0.000 2.508 261 K HA 0.413 4.734 4.320 0.001 0.000 0.260 261 K C -1.137 175.185 176.600 -0.463 0.000 0.949 261 K CA -0.817 55.129 56.287 -0.569 0.000 0.834 261 K CB 2.256 34.175 32.500 -0.969 0.000 1.365 261 K HN 0.678 nan 8.250 nan 0.000 0.437 262 N N 1.937 120.506 118.700 -0.217 0.000 2.621 262 N HA 0.140 4.881 4.740 0.001 0.000 0.237 262 N C -0.908 174.618 175.510 0.026 0.000 0.997 262 N CA -0.240 52.754 53.050 -0.095 0.000 0.918 262 N CB 0.377 38.858 38.487 -0.009 0.000 1.122 262 N HN 0.437 nan 8.380 nan 0.000 0.510 263 W N 2.267 123.335 121.300 -0.386 0.000 2.824 263 W HA 0.239 4.899 4.660 0.000 0.000 0.435 263 W C 1.380 177.546 176.519 -0.589 0.000 0.765 263 W CA -0.632 56.251 57.345 -0.769 0.000 2.346 263 W CB -0.831 28.139 29.460 -0.817 0.000 1.275 263 W HN 0.551 nan 8.180 nan 0.000 0.831 264 S N -1.606 114.044 115.700 -0.085 0.000 2.540 264 S HA 0.269 4.740 4.470 0.001 0.000 0.218 264 S C 1.160 175.804 174.600 0.074 0.000 0.977 264 S CA 0.047 58.244 58.200 -0.005 0.000 0.918 264 S CB 0.188 63.391 63.200 0.005 0.000 0.806 264 S HN 0.071 nan 8.310 nan 0.000 0.496 265 G N 2.842 111.716 108.800 0.123 0.000 2.732 265 G HA2 0.108 4.068 3.960 0.001 0.000 0.244 265 G HA3 0.108 4.068 3.960 0.001 0.000 0.244 265 G C 0.847 175.867 174.900 0.201 0.000 1.226 265 G CA -0.066 45.142 45.100 0.180 0.000 0.860 265 G HN 0.488 nan 8.290 nan 0.000 0.583 266 N N -0.517 118.263 118.700 0.133 0.000 2.571 266 N HA -0.095 4.645 4.740 0.001 0.000 0.189 266 N C 1.015 176.581 175.510 0.093 0.000 1.154 266 N CA 0.568 53.682 53.050 0.106 0.000 0.907 266 N CB -0.083 38.447 38.487 0.072 0.000 0.977 266 N HN 0.298 nan 8.380 nan 0.000 0.449 267 S N 1.038 116.785 115.700 0.078 0.000 2.558 267 S HA -0.052 4.418 4.470 0.001 0.000 0.288 267 S C 1.268 175.836 174.600 -0.054 0.000 1.318 267 S CA -0.376 57.788 58.200 -0.060 0.000 1.056 267 S CB 0.621 63.644 63.200 -0.296 0.000 0.853 267 S HN 0.537 nan 8.310 nan 0.000 0.505 268 E N 3.391 123.580 120.200 -0.019 0.000 2.435 268 E HA 0.077 4.427 4.350 0.001 0.000 0.195 268 E C -0.078 176.569 176.600 0.079 0.000 1.029 268 E CA 0.249 56.698 56.400 0.082 0.000 0.865 268 E CB 0.107 29.878 29.700 0.119 0.000 0.833 268 E HN 0.482 nan 8.360 nan 0.000 0.510 269 F N 1.416 121.148 119.950 -0.364 0.000 2.581 269 F HA 0.400 4.928 4.527 0.001 0.000 0.311 269 F C -1.316 174.035 175.800 -0.749 0.000 1.113 269 F CA -0.984 56.699 58.000 -0.529 0.000 0.935 269 F CB 1.624 40.404 39.000 -0.368 0.000 1.232 269 F HN -0.108 nan 8.300 nan 0.000 0.445 270 H N 5.712 124.019 119.070 -1.272 0.000 2.717 270 H HA 0.529 5.086 4.556 0.001 0.000 0.366 270 H C -1.724 172.630 175.328 -1.624 0.000 1.132 270 H CA -0.572 54.586 56.048 -1.484 0.000 1.180 270 H CB 2.567 31.097 29.762 -2.054 0.000 1.678 270 H HN 0.687 nan 8.280 nan 0.000 0.537 271 F N 2.870 122.224 119.950 -0.994 0.000 2.641 271 F HA 0.426 4.954 4.527 0.001 0.000 0.308 271 F C -2.076 173.913 175.800 0.316 0.000 1.105 271 F CA -0.671 57.114 58.000 -0.358 0.000 0.964 271 F CB 1.886 40.709 39.000 -0.295 0.000 1.294 271 F HN 0.481 nan 8.300 nan 0.000 0.442 272 Y N 3.496 123.524 120.300 -0.454 0.000 2.474 272 Y HA 0.544 5.094 4.550 0.001 0.000 0.326 272 Y C -1.715 173.982 175.900 -0.339 0.000 1.160 272 Y CA -0.706 57.326 58.100 -0.113 0.000 1.056 272 Y CB 1.495 40.088 38.460 0.222 0.000 1.330 272 Y HN 0.718 nan 8.280 nan 0.000 0.447 273 S N 5.787 120.968 115.700 -0.866 0.000 2.566 273 S HA 0.903 5.373 4.470 0.001 0.000 0.298 273 S C -1.218 172.904 174.600 -0.796 0.000 1.083 273 S CA -0.743 57.060 58.200 -0.663 0.000 0.978 273 S CB 1.948 65.038 63.200 -0.183 0.000 1.073 273 S HN 0.615 nan 8.310 nan 0.000 0.491 274 I N 2.154 122.456 120.570 -0.448 0.000 2.569 274 I HA 0.524 4.694 4.170 0.001 0.000 0.296 274 I C -0.415 175.637 176.117 -0.108 0.000 1.028 274 I CA -0.685 60.469 61.300 -0.243 0.000 1.082 274 I CB 1.997 39.946 38.000 -0.086 0.000 1.264 274 I HN 0.713 nan 8.210 nan 0.000 0.429 275 N N 4.951 123.636 118.700 -0.026 0.000 2.260 275 N HA 0.685 5.425 4.740 0.001 0.000 0.293 275 N C -1.708 173.846 175.510 0.074 0.000 1.058 275 N CA -0.296 52.776 53.050 0.036 0.000 0.824 275 N CB 2.858 41.389 38.487 0.073 0.000 1.551 275 N HN 0.460 nan 8.380 nan 0.000 0.475 276 V N -0.724 119.253 119.914 0.106 0.000 3.012 276 V HA 1.010 5.130 4.120 0.001 0.000 0.307 276 V C -0.099 176.093 176.094 0.163 0.000 1.166 276 V CA -0.701 61.668 62.300 0.116 0.000 0.974 276 V CB 1.349 33.213 31.823 0.069 0.000 1.040 276 V HN 0.752 nan 8.190 nan 0.000 0.428 277 G N -0.005 108.892 108.800 0.162 0.000 2.704 277 G HA2 0.940 4.900 3.960 0.001 0.000 0.293 277 G HA3 0.940 4.900 3.960 0.001 0.000 0.293 277 G C -0.569 174.374 174.900 0.072 0.000 1.421 277 G CA -0.205 44.944 45.100 0.081 0.000 0.870 277 G HN 1.775 nan 8.290 nan 0.000 0.492 278 G N -1.131 107.561 108.800 -0.179 0.000 2.579 278 G HA2 0.548 4.508 3.960 0.001 0.000 0.292 278 G HA3 0.548 4.508 3.960 0.001 0.000 0.292 278 G C -2.021 172.877 174.900 -0.004 0.000 1.484 278 G CA -0.728 44.396 45.100 0.040 0.000 0.813 278 G HN 0.876 nan 8.290 nan 0.000 0.515 279 F N 1.146 120.953 119.950 -0.238 0.000 2.405 279 F HA 0.827 5.355 4.527 0.001 0.000 0.355 279 F C -1.111 174.435 175.800 -0.423 0.000 1.121 279 F CA -1.543 56.409 58.000 -0.080 0.000 1.112 279 F CB 0.606 39.604 39.000 -0.004 0.000 1.126 279 F HN 0.260 nan 8.300 nan 0.000 0.481 280 F N 4.253 124.056 119.950 -0.245 0.000 2.588 280 F HA 0.390 4.917 4.527 0.001 0.000 0.314 280 F C -0.416 175.290 175.800 -0.157 0.000 1.069 280 F CA -1.193 56.712 58.000 -0.158 0.000 0.931 280 F CB 1.799 40.755 39.000 -0.073 0.000 1.260 280 F HN 0.247 nan 8.300 nan 0.000 0.465 281 K N 3.500 123.992 120.400 0.153 0.000 2.248 281 K HA 0.656 4.977 4.320 0.001 0.000 0.281 281 K C -1.674 174.880 176.600 -0.076 0.000 1.054 281 K CA -0.165 56.086 56.287 -0.059 0.000 0.903 281 K CB 0.454 32.944 32.500 -0.017 0.000 1.077 281 K HN 0.688 nan 8.250 nan 0.000 0.474 282 L N 3.903 125.044 121.223 -0.136 0.000 2.381 282 L HA 0.541 4.882 4.340 0.001 0.000 0.268 282 L C -0.440 176.340 176.870 -0.149 0.000 0.997 282 L CA -1.276 53.477 54.840 -0.146 0.000 0.818 282 L CB 2.029 43.943 42.059 -0.242 0.000 1.310 282 L HN 0.533 nan 8.230 nan 0.000 0.416 283 R N 1.303 121.726 120.500 -0.128 0.000 2.604 283 R HA 0.675 5.016 4.340 0.001 0.000 0.287 283 R C -0.269 175.972 176.300 -0.099 0.000 0.970 283 R CA -0.430 55.610 56.100 -0.099 0.000 0.946 283 R CB 1.762 32.017 30.300 -0.076 0.000 1.127 283 R HN 0.730 nan 8.270 nan 0.000 0.473 284 A N 1.099 123.875 122.820 -0.073 0.000 2.555 284 A HA 0.397 4.718 4.320 0.001 0.000 0.233 284 A C 1.317 178.861 177.584 -0.067 0.000 1.060 284 A CA 1.055 53.051 52.037 -0.068 0.000 0.759 284 A CB -0.548 18.429 19.000 -0.038 0.000 0.995 284 A HN 0.916 nan 8.150 nan 0.000 0.506 285 G N 0.727 109.485 108.800 -0.070 0.000 2.358 285 G HA2 -0.212 3.749 3.960 0.001 0.000 0.224 285 G HA3 -0.212 3.749 3.960 0.001 0.000 0.224 285 G C 0.211 175.068 174.900 -0.072 0.000 1.073 285 G CA 0.389 45.452 45.100 -0.061 0.000 0.635 285 G HN 0.918 nan 8.290 nan 0.000 0.509 286 E N 1.385 121.533 120.200 -0.088 0.000 2.404 286 E HA 0.467 4.817 4.350 0.001 0.000 0.261 286 E C 0.024 176.558 176.600 -0.111 0.000 1.074 286 E CA 0.408 56.750 56.400 -0.095 0.000 0.917 286 E CB 0.593 30.228 29.700 -0.108 0.000 0.965 286 E HN 0.592 nan 8.360 nan 0.000 0.433 287 E N 1.001 121.139 120.200 -0.102 0.000 2.312 287 E HA 0.458 4.808 4.350 0.001 0.000 0.267 287 E C -1.085 175.447 176.600 -0.113 0.000 0.894 287 E CA -0.844 55.496 56.400 -0.100 0.000 0.773 287 E CB 1.694 31.349 29.700 -0.076 0.000 1.241 287 E HN 0.199 nan 8.360 nan 0.000 0.432 288 I N 1.564 122.071 120.570 -0.104 0.000 2.436 288 I HA 0.258 4.428 4.170 0.001 0.000 0.289 288 I C -0.414 175.631 176.117 -0.119 0.000 1.010 288 I CA -0.186 61.043 61.300 -0.119 0.000 1.098 288 I CB 1.846 39.785 38.000 -0.102 0.000 1.266 288 I HN 0.475 nan 8.210 nan 0.000 0.434 289 S N 5.860 121.445 115.700 -0.191 0.000 2.667 289 S HA 0.787 5.257 4.470 0.001 0.000 0.292 289 S C -0.936 173.451 174.600 -0.354 0.000 1.126 289 S CA -0.877 57.173 58.200 -0.251 0.000 0.881 289 S CB 2.032 65.159 63.200 -0.121 0.000 1.132 289 S HN 0.266 nan 8.310 nan 0.000 0.492 290 I N 1.410 121.757 120.570 -0.372 0.000 2.433 290 I HA 0.451 4.621 4.170 0.001 0.000 0.292 290 I C -0.317 175.778 176.117 -0.038 0.000 1.001 290 I CA -0.460 60.674 61.300 -0.276 0.000 1.119 290 I CB 1.435 39.196 38.000 -0.398 0.000 1.289 290 I HN 0.780 nan 8.210 nan 0.000 0.438 291 Q N 5.178 125.004 119.800 0.044 0.000 2.356 291 Q HA 0.765 5.106 4.340 0.001 0.000 0.270 291 Q C -0.847 175.315 176.000 0.270 0.000 1.058 291 Q CA -0.801 55.074 55.803 0.120 0.000 0.802 291 Q CB 3.453 32.223 28.738 0.052 0.000 1.303 291 Q HN 0.564 nan 8.270 nan 0.000 0.444 292 V N -1.580 118.469 119.914 0.225 0.000 3.159 292 V HA 0.813 4.933 4.120 0.001 0.000 0.308 292 V C -0.396 175.838 176.094 0.234 0.000 1.190 292 V CA -0.892 61.575 62.300 0.278 0.000 1.037 292 V CB 1.863 33.843 31.823 0.261 0.000 1.060 292 V HN 0.861 nan 8.190 nan 0.000 0.437 293 S N 0.513 116.340 115.700 0.213 0.000 2.687 293 S HA 0.572 5.043 4.470 0.001 0.000 0.283 293 S C 0.053 174.699 174.600 0.076 0.000 1.170 293 S CA 0.003 58.256 58.200 0.088 0.000 1.008 293 S CB 0.595 63.787 63.200 -0.014 0.000 1.026 293 S HN 1.531 nan 8.310 nan 0.000 0.541 294 N N 0.886 119.594 118.700 0.013 0.000 2.705 294 N HA -0.106 4.634 4.740 0.001 0.000 0.255 294 N C -2.025 173.603 175.510 0.197 0.000 1.008 294 N CA 0.829 53.901 53.050 0.036 0.000 0.742 294 N CB -1.087 37.332 38.487 -0.113 0.000 0.906 294 N HN 0.598 nan 8.380 nan 0.000 0.541 295 P HA -0.165 nan 4.420 nan 0.000 0.225 295 P C 0.905 178.275 177.300 0.117 0.000 1.148 295 P CA 1.344 64.529 63.100 0.141 0.000 0.779 295 P CB 0.121 31.865 31.700 0.074 0.000 0.780 296 S N -0.990 114.786 115.700 0.126 0.000 2.561 296 S HA 0.053 4.524 4.470 0.001 0.000 0.225 296 S C 1.718 176.423 174.600 0.177 0.000 0.977 296 S CA 0.191 58.464 58.200 0.121 0.000 0.926 296 S CB -1.133 62.133 63.200 0.110 0.000 0.769 296 S HN 0.130 nan 8.310 nan 0.000 0.533 297 L N 0.827 122.199 121.223 0.248 0.000 2.607 297 L HA 0.395 4.736 4.340 0.001 0.000 0.228 297 L C 0.327 177.392 176.870 0.325 0.000 1.123 297 L CA -0.187 54.863 54.840 0.350 0.000 0.890 297 L CB -0.178 42.147 42.059 0.443 0.000 1.103 297 L HN 0.237 nan 8.230 nan 0.000 0.468 298 L N 0.594 121.918 121.223 0.169 0.000 2.483 298 L HA 0.020 4.361 4.340 0.001 0.000 0.276 298 L C 0.419 177.314 176.870 0.042 0.000 1.213 298 L CA 0.131 54.954 54.840 -0.028 0.000 0.843 298 L CB 0.274 42.269 42.059 -0.106 0.000 1.107 298 L HN 0.031 nan 8.230 nan 0.000 0.487 299 D N 4.450 124.864 120.400 0.022 0.000 2.277 299 D HA 0.140 4.780 4.640 0.001 0.000 0.249 299 D C -1.617 174.735 176.300 0.087 0.000 1.134 299 D CA -1.846 52.231 54.000 0.128 0.000 0.863 299 D CB 1.842 42.776 40.800 0.222 0.000 1.143 299 D HN 0.255 nan 8.370 nan 0.000 0.458 300 P HA -0.017 nan 4.420 nan 0.000 0.227 300 P C -0.197 177.181 177.300 0.130 0.000 1.161 300 P CA 0.063 63.214 63.100 0.085 0.000 0.788 300 P CB 0.423 32.170 31.700 0.077 0.000 0.822 301 D N 1.246 121.738 120.400 0.153 0.000 2.506 301 D HA -0.085 4.556 4.640 0.001 0.000 0.234 301 D C 1.677 178.120 176.300 0.238 0.000 1.143 301 D CA 0.387 54.491 54.000 0.174 0.000 0.871 301 D CB 0.559 41.464 40.800 0.175 0.000 1.190 301 D HN 0.337 nan 8.370 nan 0.000 0.459 302 Q N 1.401 121.342 119.800 0.235 0.000 2.291 302 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 302 Q C 0.557 176.849 176.000 0.487 0.000 0.976 302 Q CA 1.282 57.276 55.803 0.319 0.000 0.875 302 Q CB 0.029 28.868 28.738 0.169 0.000 0.927 302 Q HN 0.479 nan 8.270 nan 0.000 0.450 303 D N -0.049 120.623 120.400 0.452 0.000 2.354 303 D HA 0.068 4.709 4.640 0.001 0.000 0.209 303 D C 1.448 178.072 176.300 0.541 0.000 1.015 303 D CA 0.737 55.046 54.000 0.514 0.000 0.867 303 D CB 0.221 41.254 40.800 0.388 0.000 0.933 303 D HN 0.358 nan 8.370 nan 0.000 0.520 304 A N 0.508 123.576 122.820 0.413 0.000 1.901 304 A HA 0.169 4.490 4.320 0.001 0.000 0.210 304 A C 1.081 178.757 177.584 0.154 0.000 1.208 304 A CA 0.578 52.794 52.037 0.299 0.000 0.644 304 A CB 0.023 19.186 19.000 0.272 0.000 0.863 304 A HN 0.171 nan 8.150 nan 0.000 0.454 305 T N 0.427 115.101 114.554 0.200 0.000 2.847 305 T HA 0.602 4.953 4.350 0.001 0.000 0.291 305 T C -1.018 173.906 174.700 0.373 0.000 0.998 305 T CA -0.250 61.911 62.100 0.102 0.000 0.967 305 T CB 0.771 69.666 68.868 0.044 0.000 0.954 305 T HN 0.507 nan 8.240 nan 0.000 0.441 306 Y N 1.220 121.760 120.300 0.401 0.000 2.788 306 Y HA 0.819 5.370 4.550 0.001 0.000 0.335 306 Y C -1.735 174.323 175.900 0.264 0.000 1.287 306 Y CA -2.675 55.657 58.100 0.385 0.000 1.068 306 Y CB 0.889 39.431 38.460 0.137 0.000 1.340 306 Y HN 0.671 nan 8.280 nan 0.000 0.449 307 F N -0.782 119.172 119.950 0.006 0.000 2.741 307 F HA 1.001 5.528 4.527 0.001 0.000 0.311 307 F C -0.593 174.935 175.800 -0.454 0.000 1.149 307 F CA -0.623 57.229 58.000 -0.247 0.000 0.930 307 F CB 1.673 40.398 39.000 -0.459 0.000 1.312 307 F HN 1.172 nan 8.300 nan 0.000 0.450 308 G N 0.209 108.423 108.800 -0.976 0.000 2.428 308 G HA2 0.857 4.817 3.960 0.001 0.000 0.304 308 G HA3 0.857 4.817 3.960 0.001 0.000 0.304 308 G C -2.272 172.250 174.900 -0.630 0.000 1.303 308 G CA -0.328 44.237 45.100 -0.892 0.000 0.825 308 G HN 1.897 nan 8.290 nan 0.000 0.484 309 A N -1.257 121.543 122.820 -0.034 0.000 2.601 309 A HA 0.971 5.292 4.320 0.001 0.000 0.291 309 A C -1.660 176.266 177.584 0.570 0.000 1.075 309 A CA -0.267 51.895 52.037 0.209 0.000 0.671 309 A CB 1.156 20.214 19.000 0.098 0.000 1.277 309 A HN 2.288 nan 8.150 nan 0.000 0.417 310 F N -1.026 119.231 119.950 0.513 0.000 2.635 310 F HA 0.680 5.207 4.527 0.001 0.000 0.314 310 F C -0.702 175.194 175.800 0.161 0.000 1.119 310 F CA -0.864 57.384 58.000 0.414 0.000 1.000 310 F CB 1.348 40.567 39.000 0.366 0.000 1.278 310 F HN 0.639 nan 8.300 nan 0.000 0.446 311 K N 2.028 122.351 120.400 -0.128 0.000 2.412 311 K HA 0.436 4.756 4.320 0.001 0.000 0.281 311 K C -0.184 176.402 176.600 -0.024 0.000 1.027 311 K CA -0.203 55.663 56.287 -0.701 0.000 0.989 311 K CB 1.273 33.283 32.500 -0.816 0.000 0.935 311 K HN 0.729 nan 8.250 nan 0.000 0.475 312 V N 3.856 123.811 119.914 0.068 0.000 3.085 312 V HA -0.023 4.098 4.120 0.001 0.000 0.245 312 V C 0.181 176.400 176.094 0.209 0.000 1.114 312 V CA 0.807 63.262 62.300 0.259 0.000 1.108 312 V CB -0.244 31.845 31.823 0.442 0.000 0.798 312 V HN 0.970 nan 8.190 nan 0.000 0.471 313 Q N -1.019 118.918 119.800 0.228 0.000 2.756 313 Q HA 0.380 4.721 4.340 0.001 0.000 0.295 313 Q C -2.166 173.994 176.000 0.267 0.000 0.903 313 Q CA -0.903 55.044 55.803 0.239 0.000 0.768 313 Q CB 1.331 30.236 28.738 0.279 0.000 1.472 313 Q HN 0.184 nan 8.270 nan 0.000 0.416 314 D N 0.591 121.123 120.400 0.220 0.000 2.312 314 D HA 0.443 5.084 4.640 0.001 0.000 0.248 314 D C -0.322 176.108 176.300 0.216 0.000 1.086 314 D CA -0.392 53.698 54.000 0.150 0.000 0.948 314 D CB 1.019 41.877 40.800 0.097 0.000 1.162 314 D HN 0.353 nan 8.370 nan 0.000 0.446 315 I N 2.083 122.647 120.570 -0.010 0.000 2.588 315 I HA 0.074 4.245 4.170 0.001 0.000 0.283 315 I C 0.807 176.992 176.117 0.112 0.000 1.119 315 I CA -0.207 61.049 61.300 -0.073 0.000 1.419 315 I CB 0.402 38.233 38.000 -0.282 0.000 1.394 315 I HN 0.423 nan 8.210 nan 0.000 0.562 316 D N 0.000 120.529 120.400 0.214 0.000 6.856 316 D HA 0.000 4.641 4.640 0.001 0.000 0.175 316 D CA 0.000 54.091 54.000 0.152 0.000 0.868 316 D CB 0.000 40.903 40.800 0.171 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683