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 1jtz_1_Z DATA FIRST_RESID 162 DATA SEQUENCE QPFAHLTINA ASIPSGSHKV TLSSWYHDRG WAKISNMTLS NGKLRVNQDG DATA SEQUENCE FYYLYANICF RHHETSGSVP TDYLQLMVYV VKTSIKIPSS HNLMKGGSTK DATA SEQUENCE NWSGNSEFHF YSINVGGFFK LRAGEEISIQ VSNPSLLDPD QDATYFGAFK DATA SEQUENCE VQDID 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 162 Q HA 0.000 nan 4.340 nan 0.000 0.214 162 Q C 0.000 176.057 176.000 0.096 0.000 1.003 162 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 162 Q CB 0.000 28.830 28.738 0.154 0.000 1.108 163 P HA 0.375 nan 4.420 nan 0.000 0.271 163 P C -1.213 176.299 177.300 0.354 0.000 1.218 163 P CA 0.121 63.310 63.100 0.149 0.000 0.780 163 P CB 0.264 32.155 31.700 0.318 0.000 0.901 164 F N -0.928 119.181 119.950 0.264 0.000 2.866 164 F HA 0.704 5.231 4.527 0.001 0.000 0.327 164 F C -2.254 173.661 175.800 0.192 0.000 1.139 164 F CA -1.602 56.576 58.000 0.297 0.000 0.920 164 F CB 0.101 39.277 39.000 0.293 0.000 1.288 164 F HN 0.550 nan 8.300 nan 0.000 0.449 165 A N 1.152 124.334 122.820 0.603 0.000 2.604 165 A HA 0.735 5.056 4.320 0.001 0.000 0.295 165 A C -2.318 175.427 177.584 0.269 0.000 1.067 165 A CA -0.547 51.690 52.037 0.334 0.000 0.683 165 A CB 1.454 20.466 19.000 0.020 0.000 1.281 165 A HN 1.736 nan 8.150 nan 0.000 0.407 166 H N 1.118 120.240 119.070 0.086 0.000 3.059 166 H HA 0.535 5.092 4.556 0.001 0.000 0.302 166 H C -1.668 173.674 175.328 0.025 0.000 1.264 166 H CA -0.264 55.816 56.048 0.053 0.000 1.615 166 H CB 0.288 30.149 29.762 0.165 0.000 1.795 166 H HN 0.571 nan 8.280 nan 0.000 0.556 167 L N 3.818 124.813 121.223 -0.381 0.000 2.292 167 L HA 0.460 4.801 4.340 0.001 0.000 0.284 167 L C 0.397 177.417 176.870 0.250 0.000 1.065 167 L CA -0.753 53.996 54.840 -0.152 0.000 0.806 167 L CB 1.510 43.188 42.059 -0.636 0.000 1.175 167 L HN 0.612 nan 8.230 nan 0.000 0.431 168 T N 0.019 114.875 114.554 0.503 0.000 2.859 168 T HA 0.497 4.848 4.350 0.001 0.000 0.281 168 T C -0.148 174.759 174.700 0.346 0.000 1.005 168 T CA -0.790 61.625 62.100 0.525 0.000 1.025 168 T CB 1.914 71.033 68.868 0.417 0.000 0.977 168 T HN 0.323 nan 8.240 nan 0.000 0.458 169 I N 2.644 123.239 120.570 0.041 0.000 2.815 169 I HA 0.175 4.346 4.170 0.001 0.000 0.291 169 I C 0.317 176.103 176.117 -0.553 0.000 1.209 169 I CA 0.158 61.147 61.300 -0.519 0.000 1.431 169 I CB 0.230 37.985 38.000 -0.408 0.000 1.351 169 I HN 0.789 nan 8.210 nan 0.000 0.585 170 N N 6.129 124.394 118.700 -0.726 0.000 2.898 170 N HA 0.335 5.076 4.740 0.001 0.000 0.245 170 N C 0.594 175.882 175.510 -0.370 0.000 1.185 170 N CA 0.273 52.887 53.050 -0.727 0.000 0.879 170 N CB 0.997 39.034 38.487 -0.750 0.000 1.157 170 N HN 0.752 nan 8.380 nan 0.000 0.503 171 A N 2.433 125.114 122.820 -0.231 0.000 2.093 171 A HA -0.189 4.131 4.320 0.001 0.000 0.222 171 A C 2.168 179.703 177.584 -0.083 0.000 1.162 171 A CA 1.954 53.915 52.037 -0.126 0.000 0.655 171 A CB -0.500 18.470 19.000 -0.049 0.000 0.805 171 A HN 0.661 nan 8.150 nan 0.000 0.461 172 A N -0.554 122.225 122.820 -0.068 0.000 1.863 172 A HA -0.152 4.169 4.320 0.001 0.000 0.218 172 A C 1.897 179.461 177.584 -0.034 0.000 1.233 172 A CA 1.963 53.985 52.037 -0.025 0.000 0.655 172 A CB -1.045 17.957 19.000 0.003 0.000 0.839 172 A HN 0.903 nan 8.150 nan 0.000 0.454 173 S N 0.025 115.691 115.700 -0.057 0.000 3.170 173 S HA 0.568 5.039 4.470 0.001 0.000 0.257 173 S C -0.589 173.975 174.600 -0.061 0.000 1.284 173 S CA -0.493 57.679 58.200 -0.046 0.000 0.973 173 S CB -0.922 62.256 63.200 -0.037 0.000 1.330 173 S HN 0.275 nan 8.310 nan 0.000 0.493 174 I N 5.025 125.569 120.570 -0.044 0.000 2.534 174 I HA 0.357 4.528 4.170 0.001 0.000 0.288 174 I C -1.815 174.295 176.117 -0.011 0.000 1.077 174 I CA -1.834 59.442 61.300 -0.040 0.000 1.051 174 I CB 2.091 40.059 38.000 -0.054 0.000 1.234 174 I HN 0.435 nan 8.210 nan 0.000 0.425 175 P HA 0.404 nan 4.420 nan 0.000 0.341 175 P C -0.999 176.310 177.300 0.015 0.000 1.407 175 P CA -0.307 62.802 63.100 0.015 0.000 0.837 175 P CB 0.361 32.078 31.700 0.028 0.000 2.024 176 S N -2.781 112.931 115.700 0.019 0.000 2.583 176 S HA 0.633 5.104 4.470 0.001 0.000 0.294 176 S C -0.769 173.811 174.600 -0.035 0.000 1.121 176 S CA -0.168 58.029 58.200 -0.006 0.000 0.910 176 S CB 0.900 64.108 63.200 0.014 0.000 1.102 176 S HN 0.900 nan 8.310 nan 0.000 0.451 177 G N 0.661 109.344 108.800 -0.194 0.000 2.351 177 G HA2 0.388 4.349 3.960 0.001 0.000 0.296 177 G HA3 0.388 4.349 3.960 0.001 0.000 0.296 177 G C -0.587 173.760 174.900 -0.921 0.000 1.685 177 G CA -0.677 44.089 45.100 -0.557 0.000 0.936 177 G HN 0.975 nan 8.290 nan 0.000 0.714 178 S N 2.416 117.649 115.700 -0.779 0.000 3.811 178 S HA 0.310 4.781 4.470 0.001 0.000 0.205 178 S C 0.148 174.545 174.600 -0.338 0.000 1.445 178 S CA -0.252 57.689 58.200 -0.431 0.000 1.097 178 S CB -0.776 62.311 63.200 -0.190 0.000 1.350 178 S HN 0.572 nan 8.310 nan 0.000 0.471 179 H N -0.228 118.815 119.070 -0.044 0.000 2.851 179 H HA 0.368 4.925 4.556 0.001 0.000 0.372 179 H C -0.528 174.777 175.328 -0.039 0.000 1.158 179 H CA -1.099 54.922 56.048 -0.044 0.000 1.159 179 H CB 0.830 30.567 29.762 -0.041 0.000 1.757 179 H HN 0.081 nan 8.280 nan 0.000 0.546 180 K N 2.178 122.608 120.400 0.050 0.000 2.402 180 K HA 0.267 4.588 4.320 0.001 0.000 0.285 180 K C -0.170 176.428 176.600 -0.004 0.000 1.054 180 K CA -0.208 56.070 56.287 -0.014 0.000 1.001 180 K CB 0.083 32.504 32.500 -0.131 0.000 0.946 180 K HN 0.478 nan 8.250 nan 0.000 0.473 181 V N 0.875 120.796 119.914 0.013 0.000 3.001 181 V HA 0.523 4.644 4.120 0.001 0.000 0.314 181 V C -0.453 175.647 176.094 0.011 0.000 1.099 181 V CA -0.781 61.528 62.300 0.015 0.000 0.989 181 V CB 1.990 33.838 31.823 0.041 0.000 1.040 181 V HN 0.636 nan 8.190 nan 0.000 0.434 182 T N 4.128 118.684 114.554 0.005 0.000 2.882 182 T HA 0.597 4.948 4.350 0.001 0.000 0.287 182 T C -0.160 174.566 174.700 0.043 0.000 0.992 182 T CA -0.184 61.925 62.100 0.016 0.000 1.076 182 T CB 0.833 69.702 68.868 0.001 0.000 0.961 182 T HN 0.635 nan 8.240 nan 0.000 0.490 183 L N 3.035 124.312 121.223 0.090 0.000 2.276 183 L HA 0.358 4.698 4.340 0.001 0.000 0.286 183 L C 0.909 177.898 176.870 0.200 0.000 1.061 183 L CA -0.388 54.506 54.840 0.090 0.000 0.807 183 L CB 1.233 43.359 42.059 0.111 0.000 1.177 183 L HN 0.794 nan 8.230 nan 0.000 0.429 184 S N -1.018 114.728 115.700 0.077 0.000 2.754 184 S HA 0.231 4.701 4.470 0.001 0.000 0.247 184 S C 0.081 174.725 174.600 0.074 0.000 1.031 184 S CA -0.567 57.719 58.200 0.143 0.000 1.014 184 S CB 0.357 63.603 63.200 0.077 0.000 0.918 184 S HN 0.434 nan 8.310 nan 0.000 0.519 185 S N 1.874 117.468 115.700 -0.177 0.000 2.667 185 S HA 0.611 5.081 4.470 0.001 0.000 0.304 185 S C -1.346 172.913 174.600 -0.568 0.000 1.135 185 S CA -0.668 57.370 58.200 -0.270 0.000 1.125 185 S CB 0.109 63.131 63.200 -0.296 0.000 0.996 185 S HN 0.584 nan 8.310 nan 0.000 0.474 186 W N 1.171 122.423 121.300 -0.080 0.000 3.031 186 W HA 0.614 5.275 4.660 0.001 0.000 0.337 186 W C -1.052 175.481 176.519 0.022 0.000 1.187 186 W CA -0.869 56.424 57.345 -0.087 0.000 1.166 186 W CB 0.748 30.214 29.460 0.010 0.000 1.437 186 W HN 0.399 nan 8.180 nan 0.000 0.551 187 Y N 1.537 122.067 120.300 0.382 0.000 2.453 187 Y HA 0.310 4.861 4.550 0.001 0.000 0.326 187 Y C 1.156 177.309 175.900 0.422 0.000 1.186 187 Y CA -1.124 57.187 58.100 0.353 0.000 1.200 187 Y CB 1.042 39.632 38.460 0.216 0.000 1.247 187 Y HN 0.485 nan 8.280 nan 0.000 0.482 188 H N -0.872 118.375 119.070 0.296 0.000 3.192 188 H HA 0.250 4.807 4.556 0.001 0.000 0.247 188 H C -0.839 174.575 175.328 0.144 0.000 1.203 188 H CA -0.050 56.113 56.048 0.193 0.000 0.973 188 H CB -0.192 29.651 29.762 0.135 0.000 2.500 188 H HN 0.763 nan 8.280 nan 0.000 0.678 189 D N 0.587 120.988 120.400 0.002 0.000 2.548 189 D HA 0.043 4.683 4.640 0.001 0.000 0.223 189 D C 0.338 176.604 176.300 -0.058 0.000 1.346 189 D CA -0.343 53.602 54.000 -0.091 0.000 1.318 189 D CB 0.421 41.084 40.800 -0.227 0.000 1.669 189 D HN 0.021 nan 8.370 nan 0.000 0.416 190 R N 1.968 122.391 120.500 -0.129 0.000 2.458 190 R HA 0.413 4.753 4.340 0.001 0.000 0.303 190 R C 1.240 177.465 176.300 -0.125 0.000 1.013 190 R CA 0.937 56.921 56.100 -0.193 0.000 1.026 190 R CB 0.299 30.348 30.300 -0.418 0.000 0.948 190 R HN 0.470 nan 8.270 nan 0.000 0.417 191 G N 3.065 111.743 108.800 -0.203 0.000 2.583 191 G HA2 -0.338 3.623 3.960 0.001 0.000 0.292 191 G HA3 -0.338 3.623 3.960 0.001 0.000 0.292 191 G C 0.496 175.359 174.900 -0.062 0.000 1.203 191 G CA 0.311 45.169 45.100 -0.403 0.000 0.987 191 G HN 0.886 nan 8.290 nan 0.000 0.554 192 W N 1.615 122.965 121.300 0.084 0.000 2.611 192 W HA 0.426 5.086 4.660 0.001 0.000 0.251 192 W C 2.000 178.632 176.519 0.187 0.000 1.265 192 W CA -0.208 57.179 57.345 0.069 0.000 1.295 192 W CB -0.100 29.383 29.460 0.038 0.000 1.129 192 W HN 0.773 nan 8.180 nan 0.000 0.630 193 A N 2.736 125.800 122.820 0.407 0.000 2.476 193 A HA 0.252 4.572 4.320 0.001 0.000 0.275 193 A C 0.282 178.050 177.584 0.307 0.000 1.133 193 A CA 0.190 52.456 52.037 0.382 0.000 0.797 193 A CB -0.419 18.798 19.000 0.361 0.000 1.081 193 A HN 0.350 nan 8.150 nan 0.000 0.510 194 K N 1.985 122.590 120.400 0.341 0.000 2.508 194 K HA 0.843 5.164 4.320 0.001 0.000 0.260 194 K C -1.347 175.453 176.600 0.334 0.000 0.949 194 K CA -0.722 55.759 56.287 0.323 0.000 0.834 194 K CB 2.172 34.897 32.500 0.375 0.000 1.365 194 K HN 0.515 nan 8.250 nan 0.000 0.437 195 I N 0.764 121.469 120.570 0.225 0.000 2.649 195 I HA 0.243 4.414 4.170 0.001 0.000 0.289 195 I C -1.885 174.159 176.117 -0.122 0.000 1.222 195 I CA -0.183 61.168 61.300 0.086 0.000 1.046 195 I CB 2.283 40.356 38.000 0.121 0.000 1.272 195 I HN 0.817 nan 8.210 nan 0.000 0.425 196 S N 5.570 121.026 115.700 -0.408 0.000 2.561 196 S HA 0.518 4.989 4.470 0.001 0.000 0.303 196 S C 0.218 174.659 174.600 -0.265 0.000 1.110 196 S CA 0.387 58.301 58.200 -0.477 0.000 1.034 196 S CB 1.194 63.769 63.200 -1.042 0.000 1.010 196 S HN 1.023 nan 8.310 nan 0.000 0.482 197 N N 3.791 122.409 118.700 -0.138 0.000 2.858 197 N HA -0.264 4.477 4.740 0.001 0.000 0.221 197 N C -0.203 175.284 175.510 -0.038 0.000 0.175 197 N CA 2.469 55.482 53.050 -0.061 0.000 4.001 197 N CB -1.842 36.627 38.487 -0.029 0.000 0.946 197 N HN 0.730 nan 8.380 nan 0.000 0.234 198 M N 1.028 120.607 119.600 -0.035 0.000 2.247 198 M HA 0.102 4.583 4.480 0.001 0.000 0.318 198 M C 0.583 176.856 176.300 -0.046 0.000 1.054 198 M CA 1.178 56.454 55.300 -0.040 0.000 1.117 198 M CB 0.217 32.791 32.600 -0.044 0.000 1.515 198 M HN 0.573 nan 8.290 nan 0.000 0.442 199 T N 0.270 114.793 114.554 -0.052 0.000 2.940 199 T HA 0.676 5.027 4.350 0.001 0.000 0.288 199 T C -0.923 173.731 174.700 -0.076 0.000 1.033 199 T CA -1.109 60.961 62.100 -0.050 0.000 1.033 199 T CB 1.648 70.495 68.868 -0.034 0.000 1.079 199 T HN 0.529 nan 8.240 nan 0.000 0.496 200 L N 2.243 123.404 121.223 -0.103 0.000 2.295 200 L HA 0.677 5.018 4.340 0.001 0.000 0.281 200 L C -0.161 176.659 176.870 -0.083 0.000 1.018 200 L CA -0.107 54.656 54.840 -0.129 0.000 0.841 200 L CB 1.330 43.233 42.059 -0.260 0.000 1.218 200 L HN 0.850 nan 8.230 nan 0.000 0.424 201 S N 5.613 121.291 115.700 -0.038 0.000 2.532 201 S HA 0.469 4.940 4.470 0.001 0.000 0.256 201 S C -0.456 174.154 174.600 0.016 0.000 1.298 201 S CA -0.503 57.691 58.200 -0.012 0.000 1.166 201 S CB -0.480 62.711 63.200 -0.015 0.000 1.022 201 S HN 0.750 nan 8.310 nan 0.000 0.480 202 N N 2.996 121.722 118.700 0.042 0.000 2.753 202 N HA -0.164 4.576 4.740 0.001 0.000 0.252 202 N C 0.799 176.381 175.510 0.120 0.000 1.071 202 N CA 0.976 54.069 53.050 0.071 0.000 0.690 202 N CB -1.570 36.941 38.487 0.040 0.000 0.906 202 N HN 1.308 nan 8.380 nan 0.000 0.552 203 G N -0.813 108.117 108.800 0.216 0.000 2.175 203 G HA2 -0.358 3.603 3.960 0.001 0.000 0.265 203 G HA3 -0.358 3.603 3.960 0.001 0.000 0.265 203 G C -0.014 174.961 174.900 0.124 0.000 0.979 203 G CA 0.854 46.152 45.100 0.330 0.000 0.663 203 G HN 0.388 nan 8.290 nan 0.000 0.533 204 K N 0.164 120.596 120.400 0.054 0.000 2.347 204 K HA 0.432 4.753 4.320 0.001 0.000 0.262 204 K C -0.164 176.423 176.600 -0.022 0.000 1.052 204 K CA -0.938 55.348 56.287 -0.001 0.000 0.946 204 K CB 1.492 33.981 32.500 -0.017 0.000 1.220 204 K HN 0.207 nan 8.250 nan 0.000 0.450 205 L N 3.841 125.056 121.223 -0.015 0.000 2.407 205 L HA 0.159 4.500 4.340 0.001 0.000 0.282 205 L C 0.296 177.117 176.870 -0.082 0.000 1.110 205 L CA 0.236 55.042 54.840 -0.056 0.000 0.863 205 L CB 0.081 42.115 42.059 -0.041 0.000 1.207 205 L HN 0.412 nan 8.230 nan 0.000 0.454 206 R N 3.845 124.296 120.500 -0.082 0.000 2.312 206 R HA 0.560 4.901 4.340 0.001 0.000 0.311 206 R C -1.173 175.065 176.300 -0.104 0.000 1.004 206 R CA -0.720 55.328 56.100 -0.088 0.000 0.902 206 R CB 1.105 31.366 30.300 -0.064 0.000 1.073 206 R HN 0.496 nan 8.270 nan 0.000 0.457 207 V N 4.697 124.531 119.914 -0.134 0.000 2.583 207 V HA 0.130 4.251 4.120 0.001 0.000 0.287 207 V C 0.314 176.364 176.094 -0.074 0.000 1.051 207 V CA -0.269 61.940 62.300 -0.152 0.000 1.010 207 V CB 1.466 33.138 31.823 -0.251 0.000 0.988 207 V HN 0.870 nan 8.190 nan 0.000 0.478 208 N N 4.064 122.746 118.700 -0.029 0.000 2.351 208 N HA 0.190 4.931 4.740 0.001 0.000 0.254 208 N C -0.357 175.171 175.510 0.030 0.000 1.241 208 N CA 0.013 53.061 53.050 -0.004 0.000 0.883 208 N CB 1.206 39.690 38.487 -0.005 0.000 1.202 208 N HN 0.822 nan 8.380 nan 0.000 0.512 209 Q N 0.695 120.533 119.800 0.062 0.000 2.430 209 Q HA 0.145 4.486 4.340 0.001 0.000 0.253 209 Q C -2.044 174.041 176.000 0.142 0.000 0.945 209 Q CA -0.535 55.328 55.803 0.100 0.000 0.964 209 Q CB 1.366 30.185 28.738 0.134 0.000 1.460 209 Q HN -0.069 nan 8.270 nan 0.000 0.428 210 D N 1.283 121.722 120.400 0.066 0.000 2.382 210 D HA 0.661 5.302 4.640 0.001 0.000 0.240 210 D C 0.331 176.654 176.300 0.038 0.000 1.146 210 D CA 1.766 55.785 54.000 0.031 0.000 0.897 210 D CB 1.261 42.043 40.800 -0.031 0.000 1.197 210 D HN 0.807 nan 8.370 nan 0.000 0.432 211 G N -0.273 108.505 108.800 -0.038 0.000 2.359 211 G HA2 0.207 4.168 3.960 0.001 0.000 0.293 211 G HA3 0.207 4.168 3.960 0.001 0.000 0.293 211 G C -1.741 173.017 174.900 -0.237 0.000 1.300 211 G CA -1.072 43.919 45.100 -0.183 0.000 0.888 211 G HN 0.212 nan 8.290 nan 0.000 0.541 212 F N 1.099 120.996 119.950 -0.088 0.000 2.361 212 F HA 0.697 5.225 4.527 0.001 0.000 0.364 212 F C -0.151 175.465 175.800 -0.307 0.000 1.120 212 F CA -0.535 57.311 58.000 -0.256 0.000 1.102 212 F CB 1.174 39.923 39.000 -0.417 0.000 1.183 212 F HN 0.349 nan 8.300 nan 0.000 0.476 213 Y N 1.518 121.728 120.300 -0.150 0.000 2.567 213 Y HA 0.390 4.941 4.550 0.001 0.000 0.333 213 Y C -0.779 175.051 175.900 -0.116 0.000 1.106 213 Y CA -1.664 56.383 58.100 -0.087 0.000 1.157 213 Y CB 0.998 39.444 38.460 -0.023 0.000 1.277 213 Y HN 0.431 nan 8.280 nan 0.000 0.490 214 Y N 2.829 123.036 120.300 -0.154 0.000 2.369 214 Y HA 0.531 5.082 4.550 0.001 0.000 0.337 214 Y C -1.201 174.717 175.900 0.031 0.000 0.961 214 Y CA -1.037 56.996 58.100 -0.112 0.000 1.186 214 Y CB 0.180 38.387 38.460 -0.422 0.000 1.139 214 Y HN 0.457 nan 8.280 nan 0.000 0.494 215 L N 8.114 129.213 121.223 -0.207 0.000 2.312 215 L HA 0.425 4.766 4.340 0.001 0.000 0.281 215 L C -0.903 175.867 176.870 -0.167 0.000 1.070 215 L CA -0.955 53.819 54.840 -0.111 0.000 0.805 215 L CB 0.714 42.762 42.059 -0.018 0.000 1.174 215 L HN 0.707 nan 8.230 nan 0.000 0.434 216 Y N 1.361 121.633 120.300 -0.048 0.000 2.638 216 Y HA 0.892 5.442 4.550 0.001 0.000 0.335 216 Y C -1.122 174.872 175.900 0.156 0.000 1.155 216 Y CA -1.252 56.873 58.100 0.041 0.000 1.046 216 Y CB 1.726 40.294 38.460 0.180 0.000 1.303 216 Y HN 0.631 nan 8.280 nan 0.000 0.460 217 A N 1.974 124.979 122.820 0.309 0.000 2.594 217 A HA 0.642 4.962 4.320 0.001 0.000 0.296 217 A C -2.261 175.314 177.584 -0.014 0.000 1.061 217 A CA -0.725 51.394 52.037 0.138 0.000 0.689 217 A CB 1.778 20.782 19.000 0.007 0.000 1.280 217 A HN 0.903 nan 8.150 nan 0.000 0.406 218 N N 0.736 119.238 118.700 -0.331 0.000 2.430 218 N HA 0.663 5.404 4.740 0.001 0.000 0.290 218 N C -1.469 173.824 175.510 -0.362 0.000 1.063 218 N CA -0.382 52.395 53.050 -0.455 0.000 0.883 218 N CB 1.069 38.993 38.487 -0.938 0.000 1.465 218 N HN 0.481 nan 8.380 nan 0.000 0.493 219 I N 2.773 123.184 120.570 -0.266 0.000 2.447 219 I HA 0.369 4.539 4.170 0.001 0.000 0.287 219 I C -0.415 175.414 176.117 -0.480 0.000 1.023 219 I CA -0.650 60.443 61.300 -0.346 0.000 1.083 219 I CB 0.971 38.768 38.000 -0.339 0.000 1.245 219 I HN 0.510 nan 8.210 nan 0.000 0.434 220 C N 6.285 125.300 119.300 -0.474 0.000 2.355 220 C HA 0.683 5.144 4.460 0.001 0.000 0.332 220 C C -0.021 174.581 174.990 -0.647 0.000 1.255 220 C CA -0.327 58.413 59.018 -0.463 0.000 1.792 220 C CB 0.629 28.350 27.740 -0.032 0.000 2.300 220 C HN 0.509 nan 8.230 nan 0.000 0.515 221 F N 2.200 121.978 119.950 -0.287 0.000 2.579 221 F HA 0.827 5.355 4.527 0.001 0.000 0.324 221 F C 0.410 176.228 175.800 0.030 0.000 1.058 221 F CA -0.650 57.341 58.000 -0.015 0.000 0.944 221 F CB 1.416 40.465 39.000 0.081 0.000 1.245 221 F HN 0.606 nan 8.300 nan 0.000 0.477 222 R N 0.812 121.594 120.500 0.469 0.000 2.687 222 R HA 0.660 5.000 4.340 0.001 0.000 0.265 222 R C -2.417 174.097 176.300 0.356 0.000 1.048 222 R CA -0.992 55.272 56.100 0.273 0.000 0.884 222 R CB 1.935 32.500 30.300 0.441 0.000 1.258 222 R HN 0.752 nan 8.270 nan 0.000 0.469 223 H N 0.859 119.884 119.070 -0.076 0.000 3.029 223 H HA 0.411 4.968 4.556 0.001 0.000 0.358 223 H C -1.855 173.574 175.328 0.168 0.000 1.129 223 H CA -0.579 55.549 56.048 0.132 0.000 1.230 223 H CB 1.598 31.494 29.762 0.222 0.000 1.827 223 H HN 0.662 nan 8.280 nan 0.000 0.530 224 H N 3.498 122.315 119.070 -0.421 0.000 2.495 224 H HA 0.174 4.731 4.556 0.001 0.000 0.348 224 H C 0.802 175.798 175.328 -0.553 0.000 1.113 224 H CA 0.039 55.937 56.048 -0.249 0.000 1.195 224 H CB 1.591 31.348 29.762 -0.009 0.000 1.521 224 H HN 0.984 nan 8.280 nan 0.000 0.509 225 E N 1.730 121.958 120.200 0.046 0.000 2.171 225 E HA -0.182 4.169 4.350 0.001 0.000 0.197 225 E C 0.696 177.367 176.600 0.118 0.000 0.997 225 E CA 1.828 58.280 56.400 0.087 0.000 0.810 225 E CB -0.084 29.683 29.700 0.112 0.000 0.738 225 E HN 0.497 nan 8.360 nan 0.000 0.467 226 T N 0.616 115.250 114.554 0.135 0.000 2.833 226 T HA -0.076 4.275 4.350 0.001 0.000 0.269 226 T C 1.762 176.457 174.700 -0.009 0.000 1.054 226 T CA 1.320 63.400 62.100 -0.033 0.000 1.135 226 T CB -0.206 68.493 68.868 -0.283 0.000 0.869 226 T HN 0.167 nan 8.240 nan 0.000 0.466 227 S N 0.364 116.072 115.700 0.013 0.000 2.660 227 S HA 0.358 4.829 4.470 0.001 0.000 0.228 227 S C 1.348 176.054 174.600 0.177 0.000 0.966 227 S CA 0.326 58.584 58.200 0.096 0.000 0.940 227 S CB -0.385 62.909 63.200 0.158 0.000 0.773 227 S HN 0.825 nan 8.310 nan 0.000 0.535 228 G N 0.698 109.599 108.800 0.168 0.000 2.545 228 G HA2 -0.084 3.877 3.960 0.001 0.000 0.211 228 G HA3 -0.084 3.877 3.960 0.001 0.000 0.211 228 G C -0.429 174.614 174.900 0.239 0.000 1.167 228 G CA -0.202 45.003 45.100 0.175 0.000 1.151 228 G HN 0.364 nan 8.290 nan 0.000 0.581 229 S N -0.743 115.079 115.700 0.203 0.000 2.568 229 S HA 0.687 5.158 4.470 0.001 0.000 0.293 229 S C 0.173 174.827 174.600 0.089 0.000 1.089 229 S CA 0.171 58.480 58.200 0.181 0.000 0.945 229 S CB 1.358 64.625 63.200 0.111 0.000 1.077 229 S HN 1.848 nan 8.310 nan 0.000 0.485 230 V N 3.135 123.073 119.914 0.041 0.000 2.614 230 V HA 0.407 4.528 4.120 0.001 0.000 0.291 230 V C -1.112 174.952 176.094 -0.050 0.000 1.049 230 V CA -1.153 61.090 62.300 -0.095 0.000 1.038 230 V CB 0.183 31.978 31.823 -0.047 0.000 0.980 230 V HN 0.859 nan 8.190 nan 0.000 0.481 231 P HA -0.189 nan 4.420 nan 0.000 0.218 231 P C 0.688 177.962 177.300 -0.044 0.000 1.147 231 P CA 2.548 65.610 63.100 -0.063 0.000 0.827 231 P CB 0.060 31.700 31.700 -0.100 0.000 0.778 232 T N -5.946 108.580 114.554 -0.048 0.000 2.629 232 T HA 0.231 4.581 4.350 0.001 0.000 0.239 232 T C 0.073 174.769 174.700 -0.007 0.000 1.149 232 T CA -0.190 61.897 62.100 -0.023 0.000 1.202 232 T CB 0.349 69.200 68.868 -0.029 0.000 1.891 232 T HN -0.249 nan 8.240 nan 0.000 0.430 233 D N -0.756 119.649 120.400 0.007 0.000 3.234 233 D HA 0.297 4.938 4.640 0.001 0.000 0.281 233 D C -0.674 175.658 176.300 0.052 0.000 1.405 233 D CA 0.381 54.409 54.000 0.047 0.000 1.115 233 D CB 0.179 41.021 40.800 0.070 0.000 1.198 233 D HN 0.391 nan 8.370 nan 0.000 0.388 234 Y N 2.534 122.759 120.300 -0.125 0.000 2.594 234 Y HA 0.340 4.891 4.550 0.001 0.000 0.342 234 Y C -0.059 175.710 175.900 -0.218 0.000 1.010 234 Y CA -0.759 57.237 58.100 -0.172 0.000 1.270 234 Y CB -0.080 38.301 38.460 -0.132 0.000 1.125 234 Y HN -0.083 nan 8.280 nan 0.000 0.513 235 L N 1.277 122.265 121.223 -0.392 0.000 2.360 235 L HA 0.675 5.016 4.340 0.001 0.000 0.271 235 L C -0.689 175.878 176.870 -0.504 0.000 1.057 235 L CA -1.153 53.442 54.840 -0.408 0.000 0.803 235 L CB 1.414 43.190 42.059 -0.471 0.000 1.207 235 L HN 0.313 nan 8.230 nan 0.000 0.445 236 Q N 3.028 122.596 119.800 -0.388 0.000 2.360 236 Q HA 0.491 4.832 4.340 0.001 0.000 0.254 236 Q C -1.113 174.619 176.000 -0.447 0.000 0.975 236 Q CA -0.185 55.400 55.803 -0.362 0.000 0.912 236 Q CB 1.831 30.449 28.738 -0.199 0.000 1.212 236 Q HN 0.574 nan 8.270 nan 0.000 0.452 237 L N 4.154 125.046 121.223 -0.553 0.000 2.353 237 L HA 0.400 4.741 4.340 0.001 0.000 0.269 237 L C -0.572 176.100 176.870 -0.331 0.000 1.085 237 L CA -0.291 54.116 54.840 -0.720 0.000 0.938 237 L CB -0.078 41.426 42.059 -0.925 0.000 1.312 237 L HN 0.481 nan 8.230 nan 0.000 0.429 238 M N 2.553 122.031 119.600 -0.202 0.000 2.578 238 M HA 0.551 5.032 4.480 0.001 0.000 0.321 238 M C -0.496 175.780 176.300 -0.041 0.000 1.182 238 M CA -0.746 54.477 55.300 -0.128 0.000 0.965 238 M CB 2.769 35.304 32.600 -0.107 0.000 1.694 238 M HN 0.184 nan 8.290 nan 0.000 0.461 239 V N 2.758 122.521 119.914 -0.251 0.000 2.789 239 V HA 0.682 4.802 4.120 0.001 0.000 0.311 239 V C -2.101 173.744 176.094 -0.415 0.000 1.073 239 V CA -0.377 61.848 62.300 -0.126 0.000 0.921 239 V CB 2.373 34.173 31.823 -0.038 0.000 1.009 239 V HN 0.768 nan 8.190 nan 0.000 0.426 240 Y N 3.800 124.076 120.300 -0.040 0.000 2.386 240 Y HA 0.591 5.141 4.550 0.001 0.000 0.334 240 Y C -0.171 175.646 175.900 -0.138 0.000 1.002 240 Y CA -0.951 57.107 58.100 -0.071 0.000 1.068 240 Y CB 2.319 40.743 38.460 -0.060 0.000 1.203 240 Y HN 0.354 nan 8.280 nan 0.000 0.443 241 V N 4.993 124.888 119.914 -0.032 0.000 2.259 241 V HA 0.366 4.487 4.120 0.001 0.000 0.267 241 V C -0.088 175.915 176.094 -0.153 0.000 1.051 241 V CA -0.758 61.441 62.300 -0.167 0.000 0.830 241 V CB 0.398 32.101 31.823 -0.199 0.000 1.080 241 V HN 0.602 nan 8.190 nan 0.000 0.467 242 V N 2.255 122.086 119.914 -0.139 0.000 2.716 242 V HA 0.695 4.816 4.120 0.001 0.000 0.304 242 V C -0.291 175.710 176.094 -0.155 0.000 1.053 242 V CA -0.796 61.433 62.300 -0.119 0.000 0.984 242 V CB 1.752 33.521 31.823 -0.090 0.000 1.021 242 V HN 0.754 nan 8.190 nan 0.000 0.467 243 K N 2.477 122.804 120.400 -0.123 0.000 2.292 243 K HA 0.671 4.991 4.320 0.001 0.000 0.257 243 K C -0.632 175.914 176.600 -0.090 0.000 0.940 243 K CA -0.226 55.989 56.287 -0.121 0.000 0.811 243 K CB 1.848 34.272 32.500 -0.127 0.000 1.120 243 K HN 1.088 nan 8.250 nan 0.000 0.428 244 T N -0.146 114.348 114.554 -0.101 0.000 2.824 244 T HA 0.296 4.647 4.350 0.001 0.000 0.282 244 T C -0.282 174.371 174.700 -0.079 0.000 0.993 244 T CA -0.801 61.236 62.100 -0.105 0.000 0.967 244 T CB 1.613 70.417 68.868 -0.106 0.000 0.960 244 T HN 0.342 nan 8.240 nan 0.000 0.441 245 S N 1.724 117.385 115.700 -0.066 0.000 2.585 245 S HA 0.378 4.849 4.470 0.001 0.000 0.277 245 S C 1.146 175.718 174.600 -0.047 0.000 1.241 245 S CA -0.896 57.278 58.200 -0.043 0.000 1.041 245 S CB 0.510 63.703 63.200 -0.012 0.000 0.987 245 S HN 0.714 nan 8.310 nan 0.000 0.512 246 I N 4.599 125.145 120.570 -0.040 0.000 2.353 246 I HA 0.017 4.188 4.170 0.001 0.000 0.248 246 I C 2.007 178.106 176.117 -0.030 0.000 1.119 246 I CA 1.661 62.940 61.300 -0.036 0.000 1.417 246 I CB -0.329 37.651 38.000 -0.032 0.000 1.078 246 I HN 0.719 nan 8.210 nan 0.000 0.421 247 K N 0.019 120.404 120.400 -0.024 0.000 2.209 247 K HA 0.043 4.364 4.320 0.001 0.000 0.204 247 K C 0.557 177.145 176.600 -0.020 0.000 1.048 247 K CA 0.996 57.273 56.287 -0.017 0.000 0.940 247 K CB 0.288 32.783 32.500 -0.008 0.000 0.729 247 K HN 0.308 nan 8.250 nan 0.000 0.451 248 I N 0.552 121.105 120.570 -0.029 0.000 2.630 248 I HA 0.079 4.250 4.170 0.001 0.000 0.279 248 I C -2.370 173.701 176.117 -0.076 0.000 1.235 248 I CA -1.900 59.374 61.300 -0.043 0.000 1.096 248 I CB 1.984 39.967 38.000 -0.028 0.000 1.318 248 I HN -0.142 nan 8.210 nan 0.000 0.457 249 P HA -0.084 nan 4.420 nan 0.000 0.234 249 P C 0.459 177.679 177.300 -0.134 0.000 1.162 249 P CA 0.502 63.547 63.100 -0.092 0.000 0.759 249 P CB -0.329 31.329 31.700 -0.070 0.000 0.813 250 S N -0.457 115.143 115.700 -0.166 0.000 2.558 250 S HA 0.090 4.561 4.470 0.001 0.000 0.288 250 S C 0.431 174.805 174.600 -0.377 0.000 1.318 250 S CA -0.537 57.517 58.200 -0.244 0.000 1.056 250 S CB 0.149 63.196 63.200 -0.255 0.000 0.853 250 S HN 0.153 nan 8.310 nan 0.000 0.505 251 S N 2.117 117.619 115.700 -0.331 0.000 2.513 251 S HA 0.326 4.797 4.470 0.001 0.000 0.276 251 S C -0.998 173.402 174.600 -0.335 0.000 1.254 251 S CA -0.672 57.352 58.200 -0.293 0.000 1.053 251 S CB -0.095 63.002 63.200 -0.171 0.000 0.958 251 S HN 0.776 nan 8.310 nan 0.000 0.491 252 H N 3.621 122.648 119.070 -0.071 0.000 2.609 252 H HA 0.383 4.940 4.556 0.002 0.000 0.344 252 H C -0.666 174.618 175.328 -0.074 0.000 1.040 252 H CA -0.741 55.270 56.048 -0.062 0.000 1.216 252 H CB 1.018 30.744 29.762 -0.059 0.000 1.529 252 H HN 0.595 nan 8.280 nan 0.000 0.519 253 N N 2.453 121.206 118.700 0.089 0.000 2.497 253 N HA 0.097 4.837 4.740 0.001 0.000 0.271 253 N C 1.087 176.595 175.510 -0.003 0.000 1.142 253 N CA -0.119 52.959 53.050 0.047 0.000 0.965 253 N CB 1.098 39.645 38.487 0.100 0.000 1.077 253 N HN 0.527 nan 8.380 nan 0.000 0.462 254 L N 1.146 122.312 121.223 -0.094 0.000 2.362 254 L HA 0.347 4.687 4.340 0.001 0.000 0.204 254 L C 0.353 177.205 176.870 -0.030 0.000 1.060 254 L CA 0.773 55.482 54.840 -0.217 0.000 0.827 254 L CB 0.124 41.782 42.059 -0.669 0.000 1.027 254 L HN 0.416 nan 8.230 nan 0.000 0.474 255 M N -0.868 118.713 119.600 -0.030 0.000 2.575 255 M HA 0.386 4.867 4.480 0.001 0.000 0.284 255 M C -1.173 175.116 176.300 -0.018 0.000 1.253 255 M CA -0.441 54.879 55.300 0.034 0.000 0.861 255 M CB 3.372 36.006 32.600 0.056 0.000 1.733 255 M HN -0.220 nan 8.290 nan 0.000 0.462 256 K N 0.417 120.789 120.400 -0.047 0.000 2.546 256 K HA 0.843 5.164 4.320 0.001 0.000 0.264 256 K C -1.580 174.928 176.600 -0.153 0.000 0.937 256 K CA -0.530 55.645 56.287 -0.186 0.000 0.833 256 K CB 2.748 35.151 32.500 -0.163 0.000 1.378 256 K HN 0.908 nan 8.250 nan 0.000 0.432 257 G N 0.472 109.138 108.800 -0.223 0.000 2.601 257 G HA2 0.719 4.680 3.960 0.001 0.000 0.291 257 G HA3 0.719 4.680 3.960 0.001 0.000 0.291 257 G C -0.748 174.092 174.900 -0.099 0.000 1.456 257 G CA -0.142 44.892 45.100 -0.109 0.000 0.804 257 G HN 0.988 nan 8.290 nan 0.000 0.499 258 G N -1.033 107.772 108.800 0.008 0.000 2.320 258 G HA2 0.673 4.634 3.960 0.001 0.000 0.274 258 G HA3 0.673 4.634 3.960 0.001 0.000 0.274 258 G C -0.407 174.517 174.900 0.040 0.000 1.324 258 G CA 0.715 45.870 45.100 0.091 0.000 0.957 258 G HN 2.546 nan 8.290 nan 0.000 0.481 259 S N -2.137 113.491 115.700 -0.121 0.000 2.611 259 S HA 0.712 5.183 4.470 0.001 0.000 0.270 259 S C -0.657 173.684 174.600 -0.433 0.000 1.131 259 S CA 0.285 58.323 58.200 -0.270 0.000 0.826 259 S CB 1.186 64.174 63.200 -0.354 0.000 1.095 259 S HN 2.176 nan 8.310 nan 0.000 0.461 260 T N 0.578 114.885 114.554 -0.411 0.000 2.733 260 T HA 0.651 5.002 4.350 0.001 0.000 0.294 260 T C -0.670 173.503 174.700 -0.878 0.000 0.956 260 T CA -0.757 60.995 62.100 -0.579 0.000 0.987 260 T CB 0.449 69.106 68.868 -0.350 0.000 0.920 260 T HN 0.534 nan 8.240 nan 0.000 0.470 261 K N 3.090 122.890 120.400 -1.001 0.000 2.259 261 K HA 0.386 4.707 4.320 0.001 0.000 0.249 261 K C -0.619 175.417 176.600 -0.940 0.000 0.942 261 K CA -0.806 54.908 56.287 -0.954 0.000 0.816 261 K CB 1.996 33.891 32.500 -1.009 0.000 1.155 261 K HN 0.619 nan 8.250 nan 0.000 0.428 262 N N 2.430 120.817 118.700 -0.522 0.000 2.546 262 N HA 0.122 4.862 4.740 0.001 0.000 0.238 262 N C -0.659 174.881 175.510 0.050 0.000 0.984 262 N CA -0.182 52.751 53.050 -0.195 0.000 0.935 262 N CB 0.421 38.956 38.487 0.080 0.000 1.122 262 N HN 0.466 nan 8.380 nan 0.000 0.510 263 W N 2.191 123.265 121.300 -0.376 0.000 2.966 263 W HA 0.198 4.859 4.660 0.002 0.000 0.406 263 W C 1.329 177.701 176.519 -0.245 0.000 1.027 263 W CA -0.616 56.344 57.345 -0.641 0.000 1.930 263 W CB -0.995 28.031 29.460 -0.723 0.000 1.144 263 W HN 0.355 nan 8.180 nan 0.000 0.626 264 S N -0.396 115.367 115.700 0.106 0.000 2.397 264 S HA 0.739 5.210 4.470 0.001 0.000 0.261 264 S C 1.596 176.285 174.600 0.149 0.000 1.187 264 S CA 0.437 58.712 58.200 0.126 0.000 1.023 264 S CB 0.345 63.594 63.200 0.083 0.000 1.103 264 S HN 0.393 nan 8.310 nan 0.000 0.474 265 G N 1.698 110.569 108.800 0.118 0.000 2.686 265 G HA2 -0.329 3.632 3.960 0.001 0.000 0.329 265 G HA3 -0.329 3.632 3.960 0.001 0.000 0.329 265 G C 0.010 174.985 174.900 0.125 0.000 1.187 265 G CA 0.991 46.156 45.100 0.109 0.000 0.965 265 G HN 1.249 nan 8.290 nan 0.000 0.549 266 N N -1.074 117.709 118.700 0.139 0.000 2.902 266 N HA 0.582 5.322 4.740 0.001 0.000 0.268 266 N C -0.735 174.847 175.510 0.121 0.000 1.450 266 N CA 1.142 54.264 53.050 0.119 0.000 0.819 266 N CB 1.868 40.398 38.487 0.071 0.000 1.540 266 N HN 1.863 nan 8.380 nan 0.000 0.545 267 S N -0.689 115.020 115.700 0.014 0.000 2.816 267 S HA -0.044 4.427 4.470 0.001 0.000 0.456 267 S C 0.129 174.579 174.600 -0.249 0.000 0.727 267 S CA -0.103 58.017 58.200 -0.134 0.000 1.434 267 S CB -0.901 62.158 63.200 -0.235 0.000 1.108 267 S HN 0.690 nan 8.310 nan 0.000 0.392 268 E N 1.301 121.355 120.200 -0.243 0.000 2.007 268 E HA -0.006 4.344 4.350 0.001 0.000 0.194 268 E C 0.429 176.712 176.600 -0.528 0.000 0.999 268 E CA 1.549 57.764 56.400 -0.308 0.000 0.811 268 E CB 0.163 29.712 29.700 -0.252 0.000 0.762 268 E HN 0.444 nan 8.360 nan 0.000 0.450 269 F N -0.257 119.265 119.950 -0.713 0.000 2.556 269 F HA 0.358 4.886 4.527 0.002 0.000 0.327 269 F C -0.590 174.722 175.800 -0.812 0.000 1.059 269 F CA -0.832 56.750 58.000 -0.697 0.000 0.953 269 F CB 1.516 40.233 39.000 -0.471 0.000 1.227 269 F HN -0.060 nan 8.300 nan 0.000 0.478 270 H N 4.236 122.598 119.070 -1.180 0.000 2.856 270 H HA 0.393 4.950 4.556 0.002 0.000 0.355 270 H C -1.702 172.787 175.328 -1.399 0.000 1.079 270 H CA -0.545 54.691 56.048 -1.353 0.000 1.240 270 H CB 1.966 30.501 29.762 -2.044 0.000 1.701 270 H HN 0.629 nan 8.280 nan 0.000 0.527 271 F N 3.124 122.625 119.950 -0.747 0.000 2.613 271 F HA 0.517 5.044 4.527 0.002 0.000 0.310 271 F C -1.952 174.005 175.800 0.262 0.000 1.085 271 F CA -0.701 57.136 58.000 -0.271 0.000 0.945 271 F CB 2.001 40.858 39.000 -0.238 0.000 1.298 271 F HN 0.468 nan 8.300 nan 0.000 0.455 272 Y N 3.351 123.289 120.300 -0.602 0.000 2.337 272 Y HA 0.457 5.008 4.550 0.001 0.000 0.318 272 Y C -1.683 174.020 175.900 -0.329 0.000 1.258 272 Y CA -0.686 57.304 58.100 -0.183 0.000 1.132 272 Y CB 0.952 39.518 38.460 0.177 0.000 1.307 272 Y HN 0.731 nan 8.280 nan 0.000 0.428 273 S N 6.127 121.307 115.700 -0.867 0.000 2.568 273 S HA 0.930 5.401 4.470 0.001 0.000 0.302 273 S C -1.037 173.115 174.600 -0.746 0.000 1.082 273 S CA -0.643 57.160 58.200 -0.662 0.000 1.009 273 S CB 1.838 64.906 63.200 -0.220 0.000 1.069 273 S HN 0.601 nan 8.310 nan 0.000 0.500 274 I N 2.002 122.319 120.570 -0.422 0.000 2.740 274 I HA 0.546 4.717 4.170 0.001 0.000 0.303 274 I C -0.216 175.829 176.117 -0.119 0.000 1.044 274 I CA -0.774 60.390 61.300 -0.227 0.000 1.064 274 I CB 2.067 40.021 38.000 -0.075 0.000 1.249 274 I HN 0.705 nan 8.210 nan 0.000 0.433 275 N N 3.202 121.876 118.700 -0.044 0.000 2.264 275 N HA 0.675 5.416 4.740 0.001 0.000 0.288 275 N C -2.143 173.393 175.510 0.043 0.000 1.094 275 N CA -0.299 52.755 53.050 0.006 0.000 0.817 275 N CB 3.153 41.666 38.487 0.042 0.000 1.604 275 N HN 0.438 nan 8.380 nan 0.000 0.473 276 V N 1.172 121.132 119.914 0.077 0.000 3.000 276 V HA 0.875 4.996 4.120 0.001 0.000 0.300 276 V C -0.862 175.313 176.094 0.135 0.000 1.251 276 V CA -0.181 62.171 62.300 0.087 0.000 0.972 276 V CB 1.606 33.450 31.823 0.035 0.000 1.065 276 V HN 0.829 nan 8.190 nan 0.000 0.431 277 G N 2.657 111.538 108.800 0.136 0.000 2.704 277 G HA2 0.887 4.848 3.960 0.001 0.000 0.293 277 G HA3 0.887 4.848 3.960 0.001 0.000 0.293 277 G C -0.556 174.347 174.900 0.006 0.000 1.421 277 G CA -0.171 44.959 45.100 0.050 0.000 0.870 277 G HN 1.591 nan 8.290 nan 0.000 0.492 278 G N -1.263 107.348 108.800 -0.316 0.000 2.547 278 G HA2 0.542 4.502 3.960 0.001 0.000 0.291 278 G HA3 0.542 4.502 3.960 0.001 0.000 0.291 278 G C -2.090 172.683 174.900 -0.212 0.000 1.471 278 G CA -0.721 44.309 45.100 -0.117 0.000 0.798 278 G HN 0.818 nan 8.290 nan 0.000 0.504 279 F N 1.045 120.743 119.950 -0.419 0.000 2.404 279 F HA 0.824 5.351 4.527 0.001 0.000 0.354 279 F C -1.087 174.383 175.800 -0.549 0.000 1.122 279 F CA -1.302 56.578 58.000 -0.200 0.000 1.080 279 F CB 0.711 39.666 39.000 -0.075 0.000 1.131 279 F HN 0.268 nan 8.300 nan 0.000 0.471 280 F N 3.954 123.788 119.950 -0.194 0.000 2.603 280 F HA 0.411 4.939 4.527 0.001 0.000 0.317 280 F C -0.420 175.377 175.800 -0.005 0.000 1.066 280 F CA -1.208 56.754 58.000 -0.063 0.000 0.941 280 F CB 1.736 40.713 39.000 -0.039 0.000 1.291 280 F HN 0.206 nan 8.300 nan 0.000 0.472 281 K N 3.126 123.710 120.400 0.306 0.000 2.253 281 K HA 0.606 4.927 4.320 0.001 0.000 0.277 281 K C -1.700 174.906 176.600 0.010 0.000 1.053 281 K CA -0.158 56.185 56.287 0.094 0.000 0.892 281 K CB 0.340 32.923 32.500 0.139 0.000 1.102 281 K HN 0.654 nan 8.250 nan 0.000 0.469 282 L N 4.955 126.152 121.223 -0.043 0.000 2.362 282 L HA 0.525 4.865 4.340 0.001 0.000 0.275 282 L C -0.025 176.802 176.870 -0.072 0.000 0.998 282 L CA -1.192 53.604 54.840 -0.073 0.000 0.820 282 L CB 1.707 43.654 42.059 -0.187 0.000 1.270 282 L HN 0.513 nan 8.230 nan 0.000 0.415 283 R N 1.763 122.218 120.500 -0.075 0.000 2.486 283 R HA 0.600 4.941 4.340 0.001 0.000 0.286 283 R C -0.142 176.125 176.300 -0.056 0.000 0.999 283 R CA -0.721 55.345 56.100 -0.057 0.000 0.993 283 R CB 1.631 31.903 30.300 -0.047 0.000 1.084 283 R HN 0.711 nan 8.270 nan 0.000 0.487 284 A N 0.468 123.267 122.820 -0.035 0.000 2.540 284 A HA 0.387 4.708 4.320 0.001 0.000 0.239 284 A C 1.226 178.785 177.584 -0.041 0.000 1.061 284 A CA 0.980 52.997 52.037 -0.033 0.000 0.758 284 A CB -0.313 18.679 19.000 -0.013 0.000 0.991 284 A HN 0.923 nan 8.150 nan 0.000 0.502 285 G N 1.282 110.052 108.800 -0.050 0.000 2.175 285 G HA2 -0.184 3.777 3.960 0.001 0.000 0.244 285 G HA3 -0.184 3.777 3.960 0.001 0.000 0.244 285 G C 0.028 174.893 174.900 -0.059 0.000 0.982 285 G CA 0.414 45.486 45.100 -0.047 0.000 0.641 285 G HN 0.865 nan 8.290 nan 0.000 0.527 286 E N 0.689 120.842 120.200 -0.078 0.000 2.313 286 E HA 0.495 4.846 4.350 0.001 0.000 0.272 286 E C -0.161 176.375 176.600 -0.106 0.000 1.038 286 E CA -0.270 56.077 56.400 -0.088 0.000 0.863 286 E CB 0.802 30.443 29.700 -0.098 0.000 1.060 286 E HN 0.513 nan 8.360 nan 0.000 0.402 287 E N 2.250 122.390 120.200 -0.099 0.000 2.176 287 E HA 0.338 4.689 4.350 0.001 0.000 0.267 287 E C -0.690 175.838 176.600 -0.119 0.000 0.893 287 E CA -0.691 55.648 56.400 -0.101 0.000 0.761 287 E CB 1.551 31.204 29.700 -0.079 0.000 1.133 287 E HN 0.221 nan 8.360 nan 0.000 0.409 288 I N 2.855 123.351 120.570 -0.123 0.000 2.339 288 I HA 0.223 4.393 4.170 0.001 0.000 0.290 288 I C 0.314 176.337 176.117 -0.156 0.000 0.994 288 I CA -0.375 60.836 61.300 -0.149 0.000 1.191 288 I CB 0.854 38.771 38.000 -0.138 0.000 1.343 288 I HN 0.497 nan 8.210 nan 0.000 0.458 289 S N 6.974 122.538 115.700 -0.228 0.000 2.671 289 S HA 0.770 5.240 4.470 0.001 0.000 0.299 289 S C -0.740 173.612 174.600 -0.414 0.000 1.116 289 S CA -0.860 57.175 58.200 -0.275 0.000 0.912 289 S CB 2.745 65.866 63.200 -0.131 0.000 1.130 289 S HN 0.294 nan 8.310 nan 0.000 0.501 290 I N 1.404 121.739 120.570 -0.391 0.000 2.406 290 I HA 0.445 4.616 4.170 0.001 0.000 0.290 290 I C -0.251 175.838 176.117 -0.046 0.000 0.999 290 I CA -0.344 60.774 61.300 -0.304 0.000 1.124 290 I CB 1.317 39.092 38.000 -0.376 0.000 1.289 290 I HN 0.772 nan 8.210 nan 0.000 0.441 291 Q N 4.629 124.444 119.800 0.024 0.000 2.345 291 Q HA 0.798 5.139 4.340 0.001 0.000 0.268 291 Q C -0.753 175.384 176.000 0.229 0.000 1.054 291 Q CA -0.723 55.135 55.803 0.091 0.000 0.835 291 Q CB 3.520 32.263 28.738 0.009 0.000 1.339 291 Q HN 0.588 nan 8.270 nan 0.000 0.447 292 V N -1.716 118.316 119.914 0.197 0.000 3.206 292 V HA 0.846 4.966 4.120 0.001 0.000 0.305 292 V C -0.781 175.416 176.094 0.171 0.000 1.257 292 V CA -0.793 61.656 62.300 0.249 0.000 1.057 292 V CB 1.893 33.875 31.823 0.265 0.000 1.075 292 V HN 0.873 nan 8.190 nan 0.000 0.443 293 S N 0.347 116.122 115.700 0.124 0.000 2.704 293 S HA 0.587 5.057 4.470 0.001 0.000 0.305 293 S C 0.004 174.560 174.600 -0.072 0.000 1.107 293 S CA -0.221 57.972 58.200 -0.011 0.000 0.993 293 S CB 1.193 64.354 63.200 -0.065 0.000 1.110 293 S HN 1.449 nan 8.310 nan 0.000 0.534 294 N N 1.315 119.926 118.700 -0.148 0.000 2.705 294 N HA -0.096 4.645 4.740 0.001 0.000 0.255 294 N C -1.895 173.637 175.510 0.037 0.000 1.008 294 N CA 0.846 53.812 53.050 -0.140 0.000 0.742 294 N CB -0.963 37.361 38.487 -0.271 0.000 0.906 294 N HN 0.629 nan 8.380 nan 0.000 0.541 295 P HA -0.122 nan 4.420 nan 0.000 0.228 295 P C 1.219 178.567 177.300 0.080 0.000 1.151 295 P CA 1.112 64.270 63.100 0.096 0.000 0.770 295 P CB 0.037 31.758 31.700 0.034 0.000 0.786 296 S N -0.458 115.276 115.700 0.056 0.000 2.481 296 S HA -0.005 4.466 4.470 0.001 0.000 0.231 296 S C 1.752 176.433 174.600 0.134 0.000 0.996 296 S CA 0.468 58.709 58.200 0.067 0.000 0.942 296 S CB -1.221 62.000 63.200 0.034 0.000 0.768 296 S HN 0.157 nan 8.310 nan 0.000 0.520 297 L N 0.974 122.315 121.223 0.198 0.000 2.628 297 L HA 0.391 4.732 4.340 0.001 0.000 0.229 297 L C 0.265 177.343 176.870 0.347 0.000 1.137 297 L CA -0.240 54.791 54.840 0.318 0.000 0.909 297 L CB -0.295 41.975 42.059 0.352 0.000 1.137 297 L HN 0.216 nan 8.230 nan 0.000 0.470 298 L N 0.530 121.874 121.223 0.202 0.000 2.483 298 L HA 0.034 4.375 4.340 0.001 0.000 0.276 298 L C 0.443 177.339 176.870 0.044 0.000 1.213 298 L CA 0.204 55.047 54.840 0.006 0.000 0.843 298 L CB 0.315 42.331 42.059 -0.072 0.000 1.107 298 L HN 0.047 nan 8.230 nan 0.000 0.487 299 D N 4.356 124.757 120.400 0.003 0.000 2.317 299 D HA 0.148 4.789 4.640 0.001 0.000 0.234 299 D C -1.604 174.730 176.300 0.057 0.000 1.112 299 D CA -1.854 52.211 54.000 0.107 0.000 0.840 299 D CB 1.856 42.777 40.800 0.202 0.000 1.078 299 D HN 0.259 nan 8.370 nan 0.000 0.486 300 P HA -0.073 nan 4.420 nan 0.000 0.223 300 P C -0.278 177.065 177.300 0.071 0.000 1.151 300 P CA 0.283 63.401 63.100 0.031 0.000 0.787 300 P CB 0.386 32.107 31.700 0.035 0.000 0.788 301 D N 0.791 121.259 120.400 0.113 0.000 2.455 301 D HA -0.036 4.605 4.640 0.001 0.000 0.241 301 D C 1.606 178.021 176.300 0.192 0.000 1.138 301 D CA 0.339 54.423 54.000 0.139 0.000 0.877 301 D CB 0.403 41.291 40.800 0.146 0.000 1.187 301 D HN 0.263 nan 8.370 nan 0.000 0.451 302 Q N 1.504 121.424 119.800 0.199 0.000 2.439 302 Q HA -0.173 4.168 4.340 0.001 0.000 0.211 302 Q C 0.554 176.804 176.000 0.417 0.000 0.978 302 Q CA 1.191 57.164 55.803 0.285 0.000 0.897 302 Q CB 0.009 28.868 28.738 0.202 0.000 0.956 302 Q HN 0.531 nan 8.270 nan 0.000 0.483 303 D N -0.573 120.056 120.400 0.381 0.000 2.369 303 D HA 0.134 4.775 4.640 0.001 0.000 0.211 303 D C 1.152 177.731 176.300 0.464 0.000 1.077 303 D CA 0.545 54.817 54.000 0.453 0.000 0.842 303 D CB 0.382 41.408 40.800 0.377 0.000 0.947 303 D HN 0.315 nan 8.370 nan 0.000 0.509 304 A N -0.193 122.858 122.820 0.385 0.000 2.108 304 A HA 0.295 4.615 4.320 0.001 0.000 0.206 304 A C 0.723 178.424 177.584 0.196 0.000 1.212 304 A CA 0.298 52.516 52.037 0.301 0.000 0.843 304 A CB 0.513 19.674 19.000 0.269 0.000 0.902 304 A HN 0.140 nan 8.150 nan 0.000 0.477 305 T N -0.021 114.682 114.554 0.248 0.000 2.991 305 T HA 0.605 4.955 4.350 0.001 0.000 0.303 305 T C -1.124 173.806 174.700 0.384 0.000 1.015 305 T CA -0.233 61.942 62.100 0.126 0.000 1.007 305 T CB 1.248 70.124 68.868 0.014 0.000 1.034 305 T HN 0.645 nan 8.240 nan 0.000 0.446 306 Y N 0.984 121.493 120.300 0.347 0.000 2.891 306 Y HA 0.745 5.296 4.550 0.001 0.000 0.361 306 Y C -2.375 173.705 175.900 0.299 0.000 1.255 306 Y CA -2.483 55.859 58.100 0.402 0.000 1.103 306 Y CB 0.677 39.237 38.460 0.166 0.000 1.454 306 Y HN 0.771 nan 8.280 nan 0.000 0.449 307 F N -0.280 119.708 119.950 0.063 0.000 2.690 307 F HA 0.910 5.437 4.527 0.002 0.000 0.311 307 F C -0.715 174.790 175.800 -0.492 0.000 1.111 307 F CA -0.387 57.460 58.000 -0.255 0.000 1.003 307 F CB 1.450 40.211 39.000 -0.399 0.000 1.283 307 F HN 1.139 nan 8.300 nan 0.000 0.442 308 G N 0.910 109.115 108.800 -0.991 0.000 2.921 308 G HA2 1.000 4.961 3.960 0.001 0.000 0.291 308 G HA3 1.000 4.961 3.960 0.001 0.000 0.291 308 G C -2.028 172.527 174.900 -0.575 0.000 1.370 308 G CA -0.629 43.960 45.100 -0.851 0.000 0.847 308 G HN 1.751 nan 8.290 nan 0.000 0.532 309 A N -1.228 121.579 122.820 -0.021 0.000 2.605 309 A HA 0.858 5.178 4.320 0.001 0.000 0.294 309 A C -1.623 176.307 177.584 0.576 0.000 1.062 309 A CA -0.445 51.708 52.037 0.193 0.000 0.682 309 A CB 1.163 20.195 19.000 0.053 0.000 1.278 309 A HN 2.241 nan 8.150 nan 0.000 0.410 310 F N -0.644 119.631 119.950 0.541 0.000 2.652 310 F HA 0.653 5.181 4.527 0.002 0.000 0.320 310 F C -0.855 175.133 175.800 0.313 0.000 1.115 310 F CA -0.816 57.482 58.000 0.496 0.000 1.053 310 F CB 0.996 40.228 39.000 0.387 0.000 1.297 310 F HN 0.674 nan 8.300 nan 0.000 0.471 311 K N 2.144 122.617 120.400 0.120 0.000 2.382 311 K HA 0.499 4.820 4.320 0.001 0.000 0.275 311 K C -0.303 176.358 176.600 0.102 0.000 1.009 311 K CA -0.172 55.882 56.287 -0.389 0.000 0.970 311 K CB 1.345 33.465 32.500 -0.634 0.000 0.934 311 K HN 0.720 nan 8.250 nan 0.000 0.479 312 V N 3.115 123.093 119.914 0.108 0.000 3.307 312 V HA 0.012 4.133 4.120 0.001 0.000 0.244 312 V C -0.324 175.904 176.094 0.223 0.000 1.196 312 V CA 0.540 63.008 62.300 0.279 0.000 1.132 312 V CB 0.091 32.211 31.823 0.494 0.000 0.875 312 V HN 0.955 nan 8.190 nan 0.000 0.468 313 Q N -1.224 118.700 119.800 0.207 0.000 2.617 313 Q HA 0.274 4.615 4.340 0.001 0.000 0.270 313 Q C -2.006 174.117 176.000 0.206 0.000 0.967 313 Q CA -0.823 55.106 55.803 0.210 0.000 0.887 313 Q CB 1.201 30.099 28.738 0.268 0.000 1.516 313 Q HN 0.145 nan 8.270 nan 0.000 0.395 314 D N 1.686 122.165 120.400 0.132 0.000 2.419 314 D HA 0.115 4.756 4.640 0.001 0.000 0.236 314 D C 0.084 176.449 176.300 0.107 0.000 1.165 314 D CA 0.299 54.343 54.000 0.072 0.000 0.882 314 D CB 1.036 41.870 40.800 0.057 0.000 1.201 314 D HN 0.491 nan 8.370 nan 0.000 0.443 315 I N 1.146 121.675 120.570 -0.069 0.000 3.004 315 I HA -0.076 4.095 4.170 0.001 0.000 0.287 315 I C 0.920 177.053 176.117 0.026 0.000 1.144 315 I CA -0.410 60.759 61.300 -0.218 0.000 1.353 315 I CB 0.584 38.378 38.000 -0.344 0.000 1.417 315 I HN 0.240 nan 8.210 nan 0.000 0.602 316 D N 0.000 120.463 120.400 0.105 0.000 6.856 316 D HA 0.000 4.641 4.640 0.001 0.000 0.175 316 D CA 0.000 54.082 54.000 0.137 0.000 0.868 316 D CB 0.000 40.899 40.800 0.165 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683