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 1tqb_1_A DATA FIRST_RESID 127 DATA SEQUENCE GLGGYMLGSV MSRPLIHFGN DYEDRYYREN MYRYPNQVYY RPVDQYSNQN DATA SEQUENCE NFVHDcVNIT VKQHTVTTTT KGENFTETDI KIMERVVEQM cITQYQRESQ DATA SEQUENCE AY 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 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G C 0.000 174.832 174.900 -0.114 0.000 0.946 127 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 128 L N 2.235 123.406 121.223 -0.086 0.000 2.857 128 L HA 0.395 4.735 4.340 0.000 0.000 0.249 128 L C 1.383 178.350 176.870 0.161 0.000 1.172 128 L CA 0.036 54.831 54.840 -0.074 0.000 0.980 128 L CB 0.667 42.607 42.059 -0.198 0.000 1.299 128 L HN 0.399 nan 8.230 nan 0.000 0.535 129 G N -0.569 108.314 108.800 0.139 0.000 2.340 129 G HA2 0.319 4.279 3.960 0.000 0.000 0.245 129 G HA3 0.319 4.279 3.960 0.000 0.000 0.245 129 G C 1.113 176.084 174.900 0.118 0.000 1.294 129 G CA 0.552 45.717 45.100 0.108 0.000 0.896 129 G HN 0.429 nan 8.290 nan 0.000 0.522 130 G N 0.830 109.654 108.800 0.040 0.000 2.153 130 G HA2 -0.280 3.681 3.960 0.000 0.000 0.252 130 G HA3 -0.280 3.681 3.960 0.000 0.000 0.252 130 G C 0.065 174.865 174.900 -0.166 0.000 0.994 130 G CA 0.614 45.675 45.100 -0.065 0.000 0.698 130 G HN 0.787 nan 8.290 nan 0.000 0.521 131 Y N -0.743 119.537 120.300 -0.033 0.000 2.328 131 Y HA 0.730 5.279 4.550 -0.002 0.000 0.337 131 Y C 0.639 176.504 175.900 -0.058 0.000 0.966 131 Y CA -0.898 57.177 58.100 -0.041 0.000 1.136 131 Y CB 1.492 39.968 38.460 0.028 0.000 1.170 131 Y HN 0.163 nan 8.280 nan 0.000 0.470 132 M N 3.345 122.821 119.600 -0.207 0.000 2.359 132 M HA 0.362 4.842 4.480 0.000 0.000 0.322 132 M C -1.239 174.901 176.300 -0.266 0.000 1.166 132 M CA -0.683 54.433 55.300 -0.306 0.000 1.067 132 M CB 0.951 33.202 32.600 -0.582 0.000 1.523 132 M HN 0.507 nan 8.290 nan 0.000 0.467 133 L N 1.871 122.989 121.223 -0.175 0.000 2.265 133 L HA 0.674 5.015 4.340 0.000 0.000 0.289 133 L C 0.077 176.954 176.870 0.010 0.000 1.033 133 L CA 0.021 54.685 54.840 -0.294 0.000 0.814 133 L CB 0.445 42.298 42.059 -0.344 0.000 1.203 133 L HN 0.701 nan 8.230 nan 0.000 0.423 134 G N 2.900 111.807 108.800 0.178 0.000 2.606 134 G HA2 0.379 4.340 3.960 0.000 0.000 0.252 134 G HA3 0.379 4.340 3.960 0.000 0.000 0.252 134 G C -0.164 174.766 174.900 0.051 0.000 1.206 134 G CA 0.029 45.257 45.100 0.214 0.000 0.861 134 G HN 0.885 nan 8.290 nan 0.000 0.561 135 S N -0.697 115.026 115.700 0.037 0.000 2.593 135 S HA 0.286 4.756 4.470 0.000 0.000 0.269 135 S C 0.388 174.991 174.600 0.005 0.000 1.334 135 S CA -0.803 57.405 58.200 0.013 0.000 1.015 135 S CB 1.293 64.499 63.200 0.010 0.000 0.912 135 S HN 0.530 nan 8.310 nan 0.000 0.541 136 V N 3.160 123.076 119.914 0.005 0.000 2.763 136 V HA 0.276 4.396 4.120 0.000 0.000 0.306 136 V C 0.456 176.554 176.094 0.007 0.000 1.059 136 V CA 0.328 62.633 62.300 0.008 0.000 1.138 136 V CB -0.003 31.827 31.823 0.012 0.000 0.940 136 V HN 0.988 nan 8.190 nan 0.000 0.489 137 M N 2.854 122.461 119.600 0.011 0.000 2.575 137 M HA 0.649 5.130 4.480 0.000 0.000 0.284 137 M C -0.309 176.002 176.300 0.018 0.000 1.253 137 M CA -0.703 54.603 55.300 0.010 0.000 0.861 137 M CB 2.331 34.935 32.600 0.007 0.000 1.733 137 M HN 0.471 nan 8.290 nan 0.000 0.462 138 S N 1.027 116.737 115.700 0.017 0.000 2.549 138 S HA 0.352 4.822 4.470 0.000 0.000 0.283 138 S C -0.082 174.540 174.600 0.036 0.000 1.320 138 S CA -0.727 57.486 58.200 0.022 0.000 1.058 138 S CB 0.261 63.471 63.200 0.017 0.000 0.882 138 S HN 0.758 nan 8.310 nan 0.000 0.498 139 R N 2.348 122.878 120.500 0.050 0.000 2.570 139 R HA 0.175 4.516 4.340 0.000 0.000 0.277 139 R C -2.410 173.956 176.300 0.110 0.000 1.039 139 R CA -1.138 55.019 56.100 0.094 0.000 1.065 139 R CB -0.507 29.863 30.300 0.118 0.000 0.964 139 R HN 0.471 nan 8.270 nan 0.000 0.428 140 P HA -0.012 nan 4.420 nan 0.000 0.267 140 P C -0.533 176.823 177.300 0.092 0.000 1.205 140 P CA 0.192 63.329 63.100 0.062 0.000 0.765 140 P CB 0.464 32.174 31.700 0.016 0.000 0.828 141 L N 4.969 126.205 121.223 0.022 0.000 2.356 141 L HA 0.254 4.595 4.340 0.000 0.000 0.282 141 L C 0.522 177.229 176.870 -0.272 0.000 1.132 141 L CA -0.240 54.584 54.840 -0.027 0.000 0.923 141 L CB -0.491 41.538 42.059 -0.050 0.000 1.278 141 L HN 0.303 nan 8.230 nan 0.000 0.436 142 I N 2.050 122.408 120.570 -0.353 0.000 2.662 142 I HA 0.199 4.369 4.170 0.000 0.000 0.291 142 I C 0.224 175.809 176.117 -0.888 0.000 1.046 142 I CA -0.481 60.458 61.300 -0.602 0.000 1.361 142 I CB 0.802 38.381 38.000 -0.702 0.000 1.429 142 I HN 0.410 nan 8.210 nan 0.000 0.558 143 H N 4.912 123.587 119.070 -0.658 0.000 2.489 143 H HA 0.428 4.985 4.556 0.001 0.000 0.343 143 H C -1.328 173.558 175.328 -0.736 0.000 1.086 143 H CA -0.526 55.193 56.048 -0.548 0.000 1.198 143 H CB 1.573 31.202 29.762 -0.222 0.000 1.490 143 H HN 0.282 nan 8.280 nan 0.000 0.504 144 F N 0.581 120.631 119.950 0.167 0.000 2.532 144 F HA 0.244 4.773 4.527 0.004 0.000 0.365 144 F C 1.472 177.345 175.800 0.121 0.000 1.112 144 F CA -0.786 57.277 58.000 0.104 0.000 1.082 144 F CB 1.449 40.495 39.000 0.078 0.000 1.319 144 F HN 0.717 nan 8.300 nan 0.000 0.457 145 G N 1.684 110.603 108.800 0.198 0.000 2.516 145 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 145 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 145 G C 1.085 176.075 174.900 0.150 0.000 1.107 145 G CA 0.840 46.020 45.100 0.132 0.000 0.747 145 G HN 0.799 nan 8.290 nan 0.000 0.567 146 N N -0.185 118.630 118.700 0.191 0.000 2.627 146 N HA -0.040 4.700 4.740 0.000 0.000 0.196 146 N C 0.688 176.315 175.510 0.195 0.000 1.268 146 N CA 0.625 53.780 53.050 0.174 0.000 0.904 146 N CB -0.047 38.548 38.487 0.179 0.000 1.016 146 N HN 0.073 nan 8.380 nan 0.000 0.448 147 D N -0.389 120.126 120.400 0.192 0.000 2.877 147 D HA -0.335 4.305 4.640 0.000 0.000 0.171 147 D C 0.611 177.039 176.300 0.213 0.000 1.685 147 D CA 1.822 55.932 54.000 0.185 0.000 1.617 147 D CB -0.949 39.940 40.800 0.148 0.000 1.252 147 D HN 0.605 nan 8.370 nan 0.000 0.456 148 Y N 1.246 121.615 120.300 0.115 0.000 2.201 148 Y HA 0.072 4.623 4.550 0.003 0.000 0.292 148 Y C 2.382 178.366 175.900 0.141 0.000 1.119 148 Y CA 2.047 60.212 58.100 0.108 0.000 1.127 148 Y CB -0.224 38.273 38.460 0.062 0.000 1.019 148 Y HN -0.021 nan 8.280 nan 0.000 0.514 149 E N -0.056 120.091 120.200 -0.088 0.000 2.110 149 E HA -0.212 4.138 4.350 0.000 0.000 0.193 149 E C 1.625 178.230 176.600 0.009 0.000 0.988 149 E CA 1.334 57.596 56.400 -0.231 0.000 0.804 149 E CB -0.124 29.382 29.700 -0.324 0.000 0.745 149 E HN 0.513 nan 8.360 nan 0.000 0.458 150 D N 0.252 120.798 120.400 0.244 0.000 2.117 150 D HA -0.134 4.506 4.640 0.000 0.000 0.197 150 D C 1.901 178.348 176.300 0.245 0.000 0.987 150 D CA 0.893 55.136 54.000 0.405 0.000 0.829 150 D CB -0.098 40.918 40.800 0.359 0.000 0.961 150 D HN 0.009 nan 8.370 nan 0.000 0.460 151 R N -1.100 119.469 120.500 0.115 0.000 2.115 151 R HA -0.111 4.230 4.340 0.000 0.000 0.226 151 R C 2.081 178.367 176.300 -0.023 0.000 1.100 151 R CA 0.568 56.696 56.100 0.048 0.000 0.980 151 R CB -0.140 30.192 30.300 0.053 0.000 0.875 151 R HN 0.257 nan 8.270 nan 0.000 0.445 152 Y N -0.489 119.672 120.300 -0.231 0.000 2.263 152 Y HA -0.251 4.299 4.550 0.000 0.000 0.292 152 Y C 1.922 177.793 175.900 -0.048 0.000 1.130 152 Y CA 1.477 59.430 58.100 -0.245 0.000 1.179 152 Y CB -0.204 37.960 38.460 -0.493 0.000 0.998 152 Y HN 0.107 nan 8.280 nan 0.000 0.532 153 Y N 1.029 121.340 120.300 0.018 0.000 2.163 153 Y HA -0.156 4.389 4.550 -0.008 0.000 0.288 153 Y C 2.295 178.185 175.900 -0.017 0.000 1.136 153 Y CA 1.839 59.989 58.100 0.083 0.000 1.147 153 Y CB -0.558 38.072 38.460 0.283 0.000 0.987 153 Y HN -0.023 nan 8.280 nan 0.000 0.509 154 R N 0.370 120.763 120.500 -0.179 0.000 2.081 154 R HA -0.141 4.199 4.340 0.000 0.000 0.235 154 R C 2.150 178.300 176.300 -0.250 0.000 1.131 154 R CA 1.892 57.826 56.100 -0.276 0.000 0.960 154 R CB -0.311 29.936 30.300 -0.088 0.000 0.856 154 R HN 0.458 nan 8.270 nan 0.000 0.436 155 E N -0.256 119.814 120.200 -0.217 0.000 2.274 155 E HA -0.074 4.276 4.350 0.000 0.000 0.194 155 E C 0.911 177.381 176.600 -0.216 0.000 0.996 155 E CA 0.774 57.053 56.400 -0.200 0.000 0.840 155 E CB 0.080 29.666 29.700 -0.191 0.000 0.772 155 E HN 0.421 nan 8.360 nan 0.000 0.491 156 N N 0.066 118.510 118.700 -0.427 0.000 2.171 156 N HA 0.072 4.813 4.740 0.000 0.000 0.212 156 N C 1.586 176.571 175.510 -0.875 0.000 1.184 156 N CA -0.038 52.655 53.050 -0.595 0.000 0.888 156 N CB 0.320 38.296 38.487 -0.852 0.000 1.038 156 N HN 0.163 nan 8.380 nan 0.000 0.517 157 M N 0.305 119.507 119.600 -0.662 0.000 2.435 157 M HA -0.156 4.324 4.480 0.000 0.000 0.262 157 M C 1.777 177.860 176.300 -0.362 0.000 1.065 157 M CA 1.426 56.368 55.300 -0.597 0.000 1.076 157 M CB -1.157 31.141 32.600 -0.503 0.000 1.403 157 M HN 0.200 nan 8.290 nan 0.000 0.454 158 Y N 0.641 120.742 120.300 -0.332 0.000 2.497 158 Y HA 0.097 4.646 4.550 -0.002 0.000 0.292 158 Y C 1.752 177.589 175.900 -0.105 0.000 1.137 158 Y CA 0.642 58.639 58.100 -0.171 0.000 1.285 158 Y CB -0.587 37.786 38.460 -0.144 0.000 0.991 158 Y HN 0.159 nan 8.280 nan 0.000 0.556 159 R N -0.366 119.614 120.500 -0.866 0.000 2.317 159 R HA 0.186 4.526 4.340 0.000 0.000 0.208 159 R C -0.557 175.843 176.300 0.166 0.000 0.914 159 R CA -0.049 55.755 56.100 -0.494 0.000 1.060 159 R CB 0.034 29.945 30.300 -0.648 0.000 1.015 159 R HN 0.392 nan 8.270 nan 0.000 0.498 160 Y N 0.671 120.955 120.300 -0.026 0.000 2.488 160 Y HA 0.353 4.901 4.550 -0.004 0.000 0.325 160 Y C -1.961 173.799 175.900 -0.234 0.000 1.204 160 Y CA -3.301 54.722 58.100 -0.128 0.000 1.229 160 Y CB 0.777 39.210 38.460 -0.046 0.000 1.274 160 Y HN -0.209 nan 8.280 nan 0.000 0.493 161 P HA 0.001 nan 4.420 nan 0.000 0.269 161 P C -0.413 176.876 177.300 -0.019 0.000 1.215 161 P CA 0.014 62.998 63.100 -0.195 0.000 0.780 161 P CB 0.458 32.001 31.700 -0.263 0.000 0.898 162 N N 0.577 119.284 118.700 0.013 0.000 2.194 162 N HA 0.035 4.775 4.740 0.000 0.000 0.231 162 N C -0.403 175.117 175.510 0.017 0.000 1.247 162 N CA -0.308 52.758 53.050 0.027 0.000 0.884 162 N CB 0.770 39.279 38.487 0.037 0.000 1.146 162 N HN 0.504 nan 8.380 nan 0.000 0.516 163 Q N 0.058 119.861 119.800 0.006 0.000 2.522 163 Q HA 0.529 4.869 4.340 0.000 0.000 0.285 163 Q C -1.387 174.605 176.000 -0.014 0.000 0.982 163 Q CA -1.054 54.745 55.803 -0.007 0.000 0.805 163 Q CB 2.274 30.998 28.738 -0.024 0.000 1.457 163 Q HN -0.022 nan 8.270 nan 0.000 0.394 164 V N -1.829 118.083 119.914 -0.002 0.000 3.046 164 V HA 0.669 4.789 4.120 0.000 0.000 0.316 164 V C -1.463 174.657 176.094 0.044 0.000 1.104 164 V CA -0.861 61.465 62.300 0.044 0.000 1.006 164 V CB 1.743 33.622 31.823 0.092 0.000 1.058 164 V HN 0.826 nan 8.190 nan 0.000 0.440 165 Y N 2.626 123.020 120.300 0.156 0.000 2.341 165 Y HA 0.779 5.332 4.550 0.005 0.000 0.337 165 Y C -0.209 175.876 175.900 0.308 0.000 1.014 165 Y CA -0.065 58.140 58.100 0.174 0.000 1.111 165 Y CB 1.741 40.201 38.460 0.000 0.000 1.194 165 Y HN 0.864 nan 8.280 nan 0.000 0.462 166 Y N -0.021 120.505 120.300 0.376 0.000 2.609 166 Y HA 0.751 5.308 4.550 0.011 0.000 0.336 166 Y C -1.307 174.635 175.900 0.071 0.000 1.129 166 Y CA -1.920 56.268 58.100 0.147 0.000 1.040 166 Y CB 1.224 39.670 38.460 -0.023 0.000 1.310 166 Y HN 0.421 nan 8.280 nan 0.000 0.460 167 R N 1.430 121.876 120.500 -0.090 0.000 2.573 167 R HA 0.481 4.821 4.340 0.000 0.000 0.272 167 R C -2.787 173.732 176.300 0.364 0.000 1.009 167 R CA -2.018 53.992 56.100 -0.150 0.000 1.059 167 R CB 0.859 31.015 30.300 -0.239 0.000 1.112 167 R HN 0.404 nan 8.270 nan 0.000 0.517 168 P HA -0.159 nan 4.420 nan 0.000 0.263 168 P C 0.854 178.428 177.300 0.457 0.000 1.175 168 P CA 0.367 63.649 63.100 0.304 0.000 0.761 168 P CB 0.512 32.281 31.700 0.116 0.000 0.794 169 V N 3.245 123.392 119.914 0.388 0.000 2.568 169 V HA -0.273 3.847 4.120 0.000 0.000 0.253 169 V C 1.452 177.704 176.094 0.262 0.000 1.072 169 V CA 2.691 65.153 62.300 0.270 0.000 1.084 169 V CB -1.160 30.527 31.823 -0.225 0.000 0.676 169 V HN 0.656 nan 8.190 nan 0.000 0.469 170 D N -0.910 119.585 120.400 0.158 0.000 2.264 170 D HA -0.244 4.396 4.640 0.000 0.000 0.208 170 D C 1.760 178.122 176.300 0.103 0.000 0.966 170 D CA 1.073 55.136 54.000 0.106 0.000 0.864 170 D CB -0.521 40.314 40.800 0.057 0.000 0.933 170 D HN 0.596 nan 8.370 nan 0.000 0.499 171 Q N -0.936 118.920 119.800 0.093 0.000 2.373 171 Q HA 0.095 4.435 4.340 0.000 0.000 0.206 171 Q C -0.698 175.134 176.000 -0.280 0.000 0.942 171 Q CA 0.166 55.900 55.803 -0.115 0.000 0.953 171 Q CB -0.015 28.572 28.738 -0.253 0.000 1.022 171 Q HN 0.446 nan 8.270 nan 0.000 0.502 172 Y N -1.303 119.088 120.300 0.153 0.000 2.477 172 Y HA 0.098 4.651 4.550 0.005 0.000 0.347 172 Y C 1.131 177.117 175.900 0.144 0.000 0.981 172 Y CA -0.744 57.463 58.100 0.178 0.000 1.033 172 Y CB 1.706 40.353 38.460 0.312 0.000 1.245 172 Y HN -0.034 nan 8.280 nan 0.000 0.455 173 S N 0.909 116.766 115.700 0.261 0.000 2.362 173 S HA -0.028 4.442 4.470 0.000 0.000 0.221 173 S C 0.387 175.093 174.600 0.176 0.000 1.032 173 S CA 0.963 59.264 58.200 0.169 0.000 0.973 173 S CB -0.311 62.956 63.200 0.112 0.000 0.849 173 S HN 0.822 nan 8.310 nan 0.000 0.465 174 N N -0.117 118.692 118.700 0.183 0.000 3.283 174 N HA 0.198 4.938 4.740 0.000 0.000 0.338 174 N C 0.577 176.092 175.510 0.009 0.000 1.517 174 N CA -0.731 52.383 53.050 0.107 0.000 0.733 174 N CB 1.112 39.623 38.487 0.039 0.000 1.797 174 N HN 0.206 nan 8.380 nan 0.000 0.637 175 Q N -0.079 119.556 119.800 -0.275 0.000 2.123 175 Q HA 0.028 4.368 4.340 0.000 0.000 0.196 175 Q C 1.169 176.966 176.000 -0.339 0.000 0.958 175 Q CA 0.845 56.170 55.803 -0.796 0.000 0.841 175 Q CB -0.088 28.066 28.738 -0.974 0.000 0.915 175 Q HN 0.507 nan 8.270 nan 0.000 0.455 176 N N 0.844 119.446 118.700 -0.164 0.000 2.137 176 N HA -0.179 4.561 4.740 0.000 0.000 0.190 176 N C 1.304 176.820 175.510 0.009 0.000 1.017 176 N CA 1.656 54.669 53.050 -0.062 0.000 0.859 176 N CB -0.270 38.194 38.487 -0.038 0.000 1.002 176 N HN 0.422 nan 8.380 nan 0.000 0.428 177 N N 0.057 118.787 118.700 0.050 0.000 2.135 177 N HA -0.110 4.630 4.740 0.000 0.000 0.186 177 N C 1.733 177.263 175.510 0.034 0.000 1.027 177 N CA 0.572 53.716 53.050 0.156 0.000 0.849 177 N CB -0.235 38.446 38.487 0.323 0.000 1.002 177 N HN 0.115 nan 8.380 nan 0.000 0.425 178 F N 2.205 121.901 119.950 -0.423 0.000 2.046 178 F HA -0.223 4.303 4.527 -0.002 0.000 0.297 178 F C 2.152 177.755 175.800 -0.329 0.000 1.123 178 F CA 1.223 58.695 58.000 -0.879 0.000 1.199 178 F CB -0.481 38.218 39.000 -0.503 0.000 0.972 178 F HN -0.232 nan 8.300 nan 0.000 0.474 179 V N 0.527 120.449 119.914 0.015 0.000 2.287 179 V HA -0.378 3.743 4.120 0.000 0.000 0.248 179 V C 2.595 178.675 176.094 -0.024 0.000 1.053 179 V CA 2.418 64.722 62.300 0.007 0.000 1.027 179 V CB -1.132 30.699 31.823 0.013 0.000 0.646 179 V HN 0.558 nan 8.190 nan 0.000 0.447 180 H N -0.398 118.635 119.070 -0.061 0.000 2.387 180 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 180 H C 2.173 177.487 175.328 -0.023 0.000 1.090 180 H CA 2.056 58.085 56.048 -0.031 0.000 1.332 180 H CB -0.012 29.748 29.762 -0.003 0.000 1.386 180 H HN 0.453 nan 8.280 nan 0.000 0.516 181 D N 0.024 120.447 120.400 0.038 0.000 2.123 181 D HA -0.123 4.517 4.640 0.000 0.000 0.200 181 D C 2.593 178.875 176.300 -0.030 0.000 0.976 181 D CA 0.958 54.995 54.000 0.062 0.000 0.831 181 D CB -0.806 40.146 40.800 0.254 0.000 0.974 181 D HN 0.382 nan 8.370 nan 0.000 0.469 182 c N -0.356 118.158 118.600 -0.142 0.000 2.429 182 c HA -0.043 4.527 4.570 0.000 0.000 0.277 182 c C 2.764 176.807 174.090 -0.079 0.000 1.262 182 c CA 0.752 57.013 56.329 -0.113 0.000 1.733 182 c CB -1.044 41.307 42.510 -0.264 0.000 2.010 182 c HN 0.162 nan 8.230 nan 0.000 0.483 183 V N 2.064 121.907 119.914 -0.118 0.000 2.261 183 V HA -0.178 3.942 4.120 0.000 0.000 0.246 183 V C 2.489 178.489 176.094 -0.157 0.000 1.047 183 V CA 2.452 64.677 62.300 -0.125 0.000 1.015 183 V CB -0.807 30.933 31.823 -0.139 0.000 0.642 183 V HN 0.571 nan 8.190 nan 0.000 0.446 184 N N -0.047 118.522 118.700 -0.219 0.000 2.069 184 N HA -0.142 4.598 4.740 0.000 0.000 0.191 184 N C 1.651 177.052 175.510 -0.183 0.000 1.031 184 N CA 1.582 54.505 53.050 -0.211 0.000 0.852 184 N CB -0.353 37.983 38.487 -0.253 0.000 1.018 184 N HN 0.326 nan 8.380 nan 0.000 0.423 185 I N 1.152 121.601 120.570 -0.201 0.000 2.252 185 I HA -0.166 4.004 4.170 0.000 0.000 0.245 185 I C 2.162 178.158 176.117 -0.202 0.000 1.102 185 I CA 1.211 62.335 61.300 -0.294 0.000 1.385 185 I CB -0.781 36.887 38.000 -0.552 0.000 1.064 185 I HN 0.100 nan 8.210 nan 0.000 0.414 186 T N -0.251 114.261 114.554 -0.070 0.000 2.737 186 T HA -0.111 4.239 4.350 0.000 0.000 0.265 186 T C 2.098 176.793 174.700 -0.008 0.000 1.038 186 T CA 1.515 63.646 62.100 0.051 0.000 1.144 186 T CB -0.373 68.533 68.868 0.064 0.000 0.866 186 T HN 0.098 nan 8.240 nan 0.000 0.434 187 V N 1.548 121.412 119.914 -0.084 0.000 2.295 187 V HA -0.171 3.949 4.120 0.000 0.000 0.246 187 V C 2.496 178.527 176.094 -0.104 0.000 1.049 187 V CA 1.722 63.950 62.300 -0.120 0.000 1.024 187 V CB -0.543 31.184 31.823 -0.160 0.000 0.648 187 V HN 0.422 nan 8.190 nan 0.000 0.447 188 K N -0.585 119.744 120.400 -0.119 0.000 2.026 188 K HA -0.229 4.091 4.320 0.000 0.000 0.208 188 K C 2.395 178.931 176.600 -0.107 0.000 1.048 188 K CA 1.496 57.712 56.287 -0.119 0.000 0.929 188 K CB -0.187 32.230 32.500 -0.138 0.000 0.713 188 K HN 0.286 nan 8.250 nan 0.000 0.439 189 Q N -0.062 119.661 119.800 -0.128 0.000 2.096 189 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 189 Q C 2.012 177.997 176.000 -0.024 0.000 0.982 189 Q CA 1.868 57.594 55.803 -0.129 0.000 0.850 189 Q CB -0.341 28.252 28.738 -0.242 0.000 0.901 189 Q HN 0.538 nan 8.270 nan 0.000 0.422 190 H N -0.190 118.837 119.070 -0.072 0.000 2.357 190 H HA -0.081 4.477 4.556 0.004 0.000 0.301 190 H C 2.002 177.288 175.328 -0.072 0.000 1.082 190 H CA 2.561 58.579 56.048 -0.050 0.000 1.342 190 H CB 0.035 29.744 29.762 -0.089 0.000 1.389 190 H HN 0.350 nan 8.280 nan 0.000 0.511 191 T N -1.542 112.923 114.554 -0.148 0.000 2.904 191 T HA -0.132 4.218 4.350 0.000 0.000 0.267 191 T C 2.167 176.872 174.700 0.009 0.000 1.059 191 T CA 1.351 63.373 62.100 -0.131 0.000 1.137 191 T CB -1.020 67.749 68.868 -0.165 0.000 0.879 191 T HN 0.302 nan 8.240 nan 0.000 0.467 192 V N 1.706 121.600 119.914 -0.034 0.000 2.379 192 V HA -0.069 4.051 4.120 0.000 0.000 0.245 192 V C 2.735 178.817 176.094 -0.020 0.000 1.044 192 V CA 2.078 64.367 62.300 -0.018 0.000 1.036 192 V CB -1.678 30.122 31.823 -0.039 0.000 0.664 192 V HN 0.693 nan 8.190 nan 0.000 0.453 193 T N -0.316 114.212 114.554 -0.043 0.000 2.904 193 T HA -0.170 4.180 4.350 0.000 0.000 0.267 193 T C 1.962 176.637 174.700 -0.041 0.000 1.059 193 T CA 2.117 64.196 62.100 -0.035 0.000 1.137 193 T CB -1.170 67.685 68.868 -0.022 0.000 0.879 193 T HN 0.781 nan 8.240 nan 0.000 0.467 194 T N 0.770 115.278 114.554 -0.078 0.000 2.937 194 T HA -0.080 4.270 4.350 0.000 0.000 0.260 194 T C 2.261 176.969 174.700 0.014 0.000 1.051 194 T CA 1.447 63.521 62.100 -0.044 0.000 1.141 194 T CB -1.238 67.580 68.868 -0.082 0.000 0.879 194 T HN 0.600 nan 8.240 nan 0.000 0.459 195 T N -0.288 114.306 114.554 0.067 0.000 3.007 195 T HA -0.063 4.287 4.350 0.000 0.000 0.270 195 T C 1.958 176.661 174.700 0.005 0.000 1.107 195 T CA 1.377 63.498 62.100 0.035 0.000 1.118 195 T CB -1.240 67.675 68.868 0.078 0.000 0.889 195 T HN 0.372 nan 8.240 nan 0.000 0.506 196 T N 1.788 116.345 114.554 0.004 0.000 2.867 196 T HA 0.024 4.374 4.350 0.000 0.000 0.268 196 T C 1.802 176.499 174.700 -0.006 0.000 1.057 196 T CA 1.104 63.203 62.100 -0.003 0.000 1.136 196 T CB -0.153 68.712 68.868 -0.004 0.000 0.874 196 T HN 0.523 nan 8.240 nan 0.000 0.466 197 K N 0.161 120.556 120.400 -0.009 0.000 2.361 197 K HA 0.320 4.640 4.320 0.000 0.000 0.196 197 K C 0.654 177.243 176.600 -0.018 0.000 1.039 197 K CA 0.208 56.490 56.287 -0.010 0.000 1.001 197 K CB 0.656 33.152 32.500 -0.006 0.000 0.795 197 K HN 0.335 nan 8.250 nan 0.000 0.495 198 G N 2.119 110.902 108.800 -0.029 0.000 2.949 198 G HA2 -0.045 3.915 3.960 0.000 0.000 0.658 198 G HA3 -0.045 3.915 3.960 0.000 0.000 0.658 198 G C -1.192 173.657 174.900 -0.085 0.000 1.194 198 G CA -0.633 44.440 45.100 -0.045 0.000 1.204 198 G HN 0.099 nan 8.290 nan 0.000 0.524 199 E N 0.708 120.830 120.200 -0.129 0.000 2.456 199 E HA 0.746 5.096 4.350 0.000 0.000 0.278 199 E C -0.940 175.468 176.600 -0.319 0.000 1.034 199 E CA -0.835 55.399 56.400 -0.277 0.000 0.846 199 E CB 1.389 30.864 29.700 -0.374 0.000 1.460 199 E HN 0.537 nan 8.360 nan 0.000 0.463 200 N N 1.574 119.952 118.700 -0.536 0.000 2.616 200 N HA 0.258 4.998 4.740 0.000 0.000 0.281 200 N C -1.772 173.476 175.510 -0.436 0.000 1.145 200 N CA -0.335 52.511 53.050 -0.340 0.000 0.919 200 N CB 0.421 38.813 38.487 -0.159 0.000 1.509 200 N HN 0.192 nan 8.380 nan 0.000 0.537 201 F N 2.413 122.396 119.950 0.055 0.000 2.332 201 F HA 0.255 4.782 4.527 0.001 0.000 0.368 201 F C 1.517 177.351 175.800 0.057 0.000 1.110 201 F CA -0.365 57.681 58.000 0.076 0.000 1.087 201 F CB 1.202 40.244 39.000 0.069 0.000 1.235 201 F HN 0.273 nan 8.300 nan 0.000 0.470 202 T N -1.206 113.474 114.554 0.210 0.000 2.715 202 T HA 0.133 4.484 4.350 0.000 0.000 0.320 202 T C 1.141 175.906 174.700 0.108 0.000 1.046 202 T CA -0.415 61.760 62.100 0.125 0.000 0.983 202 T CB 0.715 69.639 68.868 0.092 0.000 1.183 202 T HN 0.602 nan 8.240 nan 0.000 0.522 203 E N -0.178 120.053 120.200 0.053 0.000 2.216 203 E HA -0.048 4.302 4.350 0.000 0.000 0.192 203 E C 2.275 178.879 176.600 0.008 0.000 0.988 203 E CA 0.956 57.371 56.400 0.025 0.000 0.834 203 E CB -0.285 29.419 29.700 0.007 0.000 0.772 203 E HN 0.672 nan 8.360 nan 0.000 0.479 204 T N 1.469 116.021 114.554 -0.002 0.000 2.732 204 T HA -0.119 4.231 4.350 0.000 0.000 0.261 204 T C 1.376 176.098 174.700 0.037 0.000 1.040 204 T CA 1.131 63.204 62.100 -0.045 0.000 1.145 204 T CB -0.242 68.521 68.868 -0.174 0.000 0.866 204 T HN 0.073 nan 8.240 nan 0.000 0.427 205 D N 1.152 121.650 120.400 0.163 0.000 2.133 205 D HA -0.094 4.546 4.640 0.000 0.000 0.195 205 D C 2.101 178.408 176.300 0.012 0.000 0.997 205 D CA 0.903 55.064 54.000 0.269 0.000 0.840 205 D CB -0.213 40.874 40.800 0.479 0.000 0.947 205 D HN 0.253 nan 8.370 nan 0.000 0.452 206 I N 1.014 121.595 120.570 0.019 0.000 2.252 206 I HA -0.196 3.974 4.170 0.000 0.000 0.245 206 I C 2.392 178.448 176.117 -0.102 0.000 1.102 206 I CA 0.896 62.152 61.300 -0.073 0.000 1.385 206 I CB -0.844 37.138 38.000 -0.030 0.000 1.064 206 I HN 0.057 nan 8.210 nan 0.000 0.414 207 K N 1.491 121.852 120.400 -0.064 0.000 2.002 207 K HA -0.164 4.156 4.320 0.000 0.000 0.209 207 K C 2.215 178.767 176.600 -0.081 0.000 1.048 207 K CA 1.470 57.720 56.287 -0.062 0.000 0.930 207 K CB -0.110 32.362 32.500 -0.047 0.000 0.714 207 K HN 0.175 nan 8.250 nan 0.000 0.438 208 I N 0.943 121.456 120.570 -0.096 0.000 2.208 208 I HA -0.320 3.850 4.170 0.000 0.000 0.245 208 I C 2.632 178.624 176.117 -0.207 0.000 1.097 208 I CA 1.313 62.559 61.300 -0.090 0.000 1.363 208 I CB -0.201 37.819 38.000 0.032 0.000 1.051 208 I HN 0.315 nan 8.210 nan 0.000 0.413 209 M N 0.010 119.358 119.600 -0.418 0.000 2.080 209 M HA -0.256 4.224 4.480 0.000 0.000 0.260 209 M C 2.215 178.367 176.300 -0.247 0.000 1.068 209 M CA 1.956 56.968 55.300 -0.481 0.000 1.109 209 M CB -0.538 31.726 32.600 -0.559 0.000 1.342 209 M HN 0.220 nan 8.290 nan 0.000 0.405 210 E N -0.374 119.716 120.200 -0.184 0.000 2.077 210 E HA -0.245 4.105 4.350 0.000 0.000 0.193 210 E C 2.012 178.558 176.600 -0.089 0.000 0.989 210 E CA 1.238 57.563 56.400 -0.125 0.000 0.800 210 E CB -0.153 29.488 29.700 -0.097 0.000 0.746 210 E HN 0.321 nan 8.360 nan 0.000 0.452 211 R N 0.692 121.149 120.500 -0.072 0.000 2.081 211 R HA -0.133 4.208 4.340 0.000 0.000 0.235 211 R C 2.133 178.396 176.300 -0.061 0.000 1.131 211 R CA 1.166 57.239 56.100 -0.046 0.000 0.960 211 R CB -0.352 29.949 30.300 0.000 0.000 0.856 211 R HN 0.001 nan 8.270 nan 0.000 0.436 212 V N -0.344 119.529 119.914 -0.069 0.000 2.307 212 V HA -0.195 3.925 4.120 0.000 0.000 0.245 212 V C 2.239 178.317 176.094 -0.025 0.000 1.045 212 V CA 1.728 64.009 62.300 -0.032 0.000 1.024 212 V CB -0.309 31.548 31.823 0.056 0.000 0.651 212 V HN 0.204 nan 8.190 nan 0.000 0.449 213 V N -0.028 119.851 119.914 -0.058 0.000 2.490 213 V HA -0.271 3.850 4.120 0.000 0.000 0.250 213 V C 2.433 178.508 176.094 -0.032 0.000 1.061 213 V CA 2.155 64.424 62.300 -0.051 0.000 1.064 213 V CB -0.565 31.204 31.823 -0.090 0.000 0.670 213 V HN 0.663 nan 8.190 nan 0.000 0.461 214 E N -0.348 119.828 120.200 -0.040 0.000 2.051 214 E HA -0.255 4.095 4.350 0.000 0.000 0.192 214 E C 2.344 178.938 176.600 -0.010 0.000 0.991 214 E CA 1.220 57.605 56.400 -0.026 0.000 0.799 214 E CB 0.007 29.689 29.700 -0.031 0.000 0.748 214 E HN 0.526 nan 8.360 nan 0.000 0.449 215 Q N -0.038 119.752 119.800 -0.017 0.000 2.084 215 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 215 Q C 2.214 178.219 176.000 0.009 0.000 0.978 215 Q CA 1.474 57.272 55.803 -0.010 0.000 0.844 215 Q CB -0.315 28.410 28.738 -0.021 0.000 0.898 215 Q HN 0.456 nan 8.270 nan 0.000 0.426 216 M N -0.690 118.918 119.600 0.013 0.000 2.213 216 M HA -0.173 4.308 4.480 0.000 0.000 0.263 216 M C 2.394 178.721 176.300 0.045 0.000 1.062 216 M CA 0.944 56.258 55.300 0.023 0.000 1.105 216 M CB -0.279 32.333 32.600 0.020 0.000 1.385 216 M HN 0.210 nan 8.290 nan 0.000 0.417 217 c N 0.243 118.877 118.600 0.057 0.000 2.446 217 c HA -0.072 4.498 4.570 0.000 0.000 0.277 217 c C 2.590 176.792 174.090 0.187 0.000 1.275 217 c CA 0.454 56.859 56.329 0.126 0.000 1.727 217 c CB -0.792 41.768 42.510 0.083 0.000 2.010 217 c HN 0.507 nan 8.230 nan 0.000 0.486 218 I N 0.790 121.420 120.570 0.100 0.000 2.286 218 I HA -0.209 3.962 4.170 0.000 0.000 0.248 218 I C 2.479 178.650 176.117 0.090 0.000 1.115 218 I CA 1.628 62.975 61.300 0.079 0.000 1.392 218 I CB -0.588 37.422 38.000 0.016 0.000 1.065 218 I HN 0.349 nan 8.210 nan 0.000 0.418 219 T N -0.560 114.026 114.554 0.053 0.000 2.821 219 T HA -0.221 4.129 4.350 0.000 0.000 0.267 219 T C 1.815 176.511 174.700 -0.006 0.000 1.046 219 T CA 1.166 63.278 62.100 0.020 0.000 1.139 219 T CB -0.160 68.712 68.868 0.008 0.000 0.871 219 T HN 0.230 nan 8.240 nan 0.000 0.454 220 Q N 0.010 119.820 119.800 0.015 0.000 2.167 220 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 220 Q C 1.784 177.685 176.000 -0.166 0.000 0.970 220 Q CA 1.236 56.997 55.803 -0.070 0.000 0.855 220 Q CB -0.472 28.253 28.738 -0.022 0.000 0.911 220 Q HN 0.678 nan 8.270 nan 0.000 0.438 221 Y N 0.501 120.656 120.300 -0.243 0.000 2.163 221 Y HA -0.212 4.334 4.550 -0.006 0.000 0.288 221 Y C 2.022 177.702 175.900 -0.367 0.000 1.136 221 Y CA 2.102 59.859 58.100 -0.571 0.000 1.147 221 Y CB -0.071 38.126 38.460 -0.438 0.000 0.987 221 Y HN 0.191 nan 8.280 nan 0.000 0.509 222 Q N -0.183 119.546 119.800 -0.119 0.000 2.061 222 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 222 Q C 2.339 178.217 176.000 -0.204 0.000 0.984 222 Q CA 1.989 57.711 55.803 -0.136 0.000 0.846 222 Q CB -0.239 28.477 28.738 -0.036 0.000 0.902 222 Q HN 0.493 nan 8.270 nan 0.000 0.421 223 R N 0.309 120.697 120.500 -0.186 0.000 2.083 223 R HA -0.142 4.198 4.340 0.000 0.000 0.237 223 R C 2.162 178.326 176.300 -0.227 0.000 1.137 223 R CA 1.216 57.212 56.100 -0.173 0.000 0.951 223 R CB -0.093 30.116 30.300 -0.151 0.000 0.851 223 R HN 0.226 nan 8.270 nan 0.000 0.434 224 E N 0.297 120.295 120.200 -0.338 0.000 2.110 224 E HA -0.094 4.256 4.350 0.000 0.000 0.193 224 E C 2.005 178.398 176.600 -0.345 0.000 0.988 224 E CA 1.142 57.337 56.400 -0.342 0.000 0.804 224 E CB -0.166 29.271 29.700 -0.439 0.000 0.745 224 E HN 0.165 nan 8.360 nan 0.000 0.458 225 S N 0.978 116.404 115.700 -0.456 0.000 2.453 225 S HA -0.083 4.387 4.470 0.000 0.000 0.231 225 S C 1.876 176.370 174.600 -0.176 0.000 1.005 225 S CA 0.619 58.598 58.200 -0.368 0.000 0.949 225 S CB 0.019 62.925 63.200 -0.489 0.000 0.774 225 S HN 0.278 nan 8.310 nan 0.000 0.510 226 Q N 0.478 120.187 119.800 -0.151 0.000 2.137 226 Q HA 0.186 4.526 4.340 0.000 0.000 0.198 226 Q C 1.801 177.793 176.000 -0.014 0.000 0.960 226 Q CA 0.975 56.739 55.803 -0.066 0.000 0.847 226 Q CB -0.119 28.580 28.738 -0.066 0.000 0.915 226 Q HN 0.510 nan 8.270 nan 0.000 0.448 227 A N 0.370 123.147 122.820 -0.072 0.000 2.291 227 A HA 0.124 4.444 4.320 0.000 0.000 0.220 227 A C -0.197 177.249 177.584 -0.231 0.000 1.262 227 A CA -0.149 51.831 52.037 -0.095 0.000 0.867 227 A CB -1.153 17.747 19.000 -0.168 0.000 0.888 227 A HN 0.450 nan 8.150 nan 0.000 0.487 228 Y N 0.000 120.254 120.300 -0.076 0.000 2.660 228 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 228 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 228 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758