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 3fg8_1_E DATA FIRST_RESID 119 DATA SEQUENCE GRENLYFQGG LGFXALDEDL RIIYVNSGCL RHVRRSRDEL LGRVVTEVLP DATA SEQUENCE ETQGSYFDAL CRKVLATGRE QQTRVDSLYS PGXTIEVTAA ADSGALVVHF DATA SEQUENCE RDVTA 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.989 174.900 0.149 0.000 0.946 119 G CA 0.000 45.175 45.100 0.125 0.000 0.502 120 R N -0.161 120.448 120.500 0.182 0.000 2.589 120 R HA -0.043 4.297 4.340 0.000 0.000 0.112 120 R C 0.145 176.576 176.300 0.219 0.000 0.492 120 R CA -0.518 55.689 56.100 0.179 0.000 0.813 120 R CB -1.416 28.965 30.300 0.135 0.000 0.904 120 R HN 0.663 nan 8.270 nan 0.000 0.598 121 E N 1.766 122.064 120.200 0.164 0.000 2.398 121 E HA 0.303 4.653 4.350 0.000 0.000 0.263 121 E C 0.706 177.363 176.600 0.094 0.000 1.046 121 E CA 0.218 56.666 56.400 0.081 0.000 0.908 121 E CB 0.497 30.135 29.700 -0.103 0.000 0.963 121 E HN 0.389 nan 8.360 nan 0.000 0.431 122 N N 0.705 119.437 118.700 0.054 0.000 3.278 122 N HA 0.196 4.936 4.740 0.000 0.000 0.307 122 N C -0.050 175.144 175.510 -0.526 0.000 1.551 122 N CA -0.777 52.276 53.050 0.004 0.000 0.794 122 N CB 0.179 38.717 38.487 0.084 0.000 1.770 122 N HN 0.336 nan 8.380 nan 0.000 0.612 123 L N -1.267 119.717 121.223 -0.398 0.000 2.191 123 L HA -0.085 4.255 4.340 0.000 0.000 0.212 123 L C 1.455 178.058 176.870 -0.446 0.000 1.103 123 L CA 1.334 55.809 54.840 -0.609 0.000 0.769 123 L CB -0.378 41.459 42.059 -0.371 0.000 0.908 123 L HN 0.544 nan 8.230 nan 0.000 0.438 124 Y N -0.424 119.682 120.300 -0.323 0.000 2.190 124 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 124 Y C 0.843 176.659 175.900 -0.140 0.000 1.115 124 Y CA 0.263 58.247 58.100 -0.193 0.000 1.107 124 Y CB 0.056 38.464 38.460 -0.086 0.000 1.033 124 Y HN -0.008 nan 8.280 nan 0.000 0.502 125 F N 2.576 122.421 119.950 -0.174 0.000 2.406 125 F HA 0.259 4.786 4.527 0.000 0.000 0.358 125 F C 0.909 176.566 175.800 -0.238 0.000 1.161 125 F CA -0.332 57.539 58.000 -0.215 0.000 1.185 125 F CB 0.266 39.230 39.000 -0.060 0.000 1.421 125 F HN 0.166 nan 8.300 nan 0.000 0.576 126 Q N 3.837 123.170 119.800 -0.778 0.000 2.389 126 Q HA 0.131 4.471 4.340 0.000 0.000 0.204 126 Q C 1.670 177.337 176.000 -0.555 0.000 0.944 126 Q CA 0.535 55.946 55.803 -0.653 0.000 0.908 126 Q CB 0.162 28.577 28.738 -0.539 0.000 1.002 126 Q HN 1.021 nan 8.270 nan 0.000 0.493 127 G N 0.692 108.887 108.800 -1.008 0.000 2.283 127 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 127 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 127 G C 0.775 175.502 174.900 -0.288 0.000 1.029 127 G CA 0.449 45.128 45.100 -0.702 0.000 0.840 127 G HN 0.651 nan 8.290 nan 0.000 0.505 128 G N -1.916 106.742 108.800 -0.237 0.000 2.168 128 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 128 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 128 G C 0.563 175.392 174.900 -0.117 0.000 0.977 128 G CA 0.816 45.835 45.100 -0.135 0.000 0.659 128 G HN 1.367 nan 8.290 nan 0.000 0.533 129 L N 0.507 121.663 121.223 -0.112 0.000 2.439 129 L HA 0.591 4.931 4.340 0.000 0.000 0.261 129 L C 1.437 178.200 176.870 -0.178 0.000 1.153 129 L CA -0.333 54.387 54.840 -0.199 0.000 0.808 129 L CB 0.672 42.612 42.059 -0.198 0.000 1.126 129 L HN 0.162 nan 8.230 nan 0.000 0.460 130 G N 0.853 109.292 108.800 -0.603 0.000 2.380 130 G HA2 0.432 4.392 3.960 0.000 0.000 0.262 130 G HA3 0.432 4.392 3.960 0.000 0.000 0.262 130 G C -0.987 173.755 174.900 -0.263 0.000 1.243 130 G CA -0.069 44.761 45.100 -0.450 0.000 0.865 130 G HN 0.305 nan 8.290 nan 0.000 0.513 134 L N 2.353 123.675 121.223 0.164 0.000 2.329 134 L HA 0.536 4.876 4.340 0.000 0.000 0.279 134 L C 0.144 177.070 176.870 0.094 0.000 1.014 134 L CA -1.067 53.846 54.840 0.123 0.000 0.814 134 L CB 1.803 43.931 42.059 0.114 0.000 1.257 134 L HN 0.972 nan 8.230 nan 0.000 0.424 135 D N 0.708 121.155 120.400 0.078 0.000 2.398 135 D HA 0.005 4.645 4.640 0.000 0.000 0.264 135 D C 0.613 176.940 176.300 0.046 0.000 1.263 135 D CA -0.320 53.715 54.000 0.059 0.000 1.037 135 D CB 0.628 41.459 40.800 0.051 0.000 1.101 135 D HN 0.478 nan 8.370 nan 0.000 0.551 136 E N -1.211 119.011 120.200 0.036 0.000 2.338 136 E HA -0.058 4.292 4.350 0.000 0.000 0.197 136 E C 0.390 177.005 176.600 0.025 0.000 1.007 136 E CA 0.903 57.319 56.400 0.027 0.000 0.849 136 E CB -0.063 29.650 29.700 0.022 0.000 0.774 136 E HN 0.354 nan 8.360 nan 0.000 0.506 137 D N -0.370 120.047 120.400 0.029 0.000 2.368 137 D HA 0.141 4.781 4.640 0.000 0.000 0.218 137 D C 0.238 176.557 176.300 0.032 0.000 1.112 137 D CA 0.028 54.044 54.000 0.027 0.000 0.834 137 D CB 0.394 41.209 40.800 0.025 0.000 0.953 137 D HN 0.074 nan 8.370 nan 0.000 0.505 138 L N -0.142 121.105 121.223 0.040 0.000 4.040 138 L HA -0.294 4.047 4.340 0.000 0.000 0.410 138 L C 0.186 177.091 176.870 0.059 0.000 1.187 138 L CA 0.638 55.509 54.840 0.052 0.000 0.956 138 L CB -1.545 40.542 42.059 0.046 0.000 2.022 138 L HN 0.030 nan 8.230 nan 0.000 0.897 139 R N 0.581 121.113 120.500 0.054 0.000 2.390 139 R HA 0.501 4.841 4.340 0.000 0.000 0.291 139 R C 0.385 176.726 176.300 0.068 0.000 1.070 139 R CA -0.682 55.450 56.100 0.053 0.000 1.014 139 R CB 0.979 31.304 30.300 0.043 0.000 1.007 139 R HN 0.139 nan 8.270 nan 0.000 0.466 140 I N 5.290 125.899 120.570 0.064 0.000 2.494 140 I HA -0.056 4.114 4.170 0.000 0.000 0.289 140 I C 1.499 177.662 176.117 0.077 0.000 1.106 140 I CA 0.507 61.852 61.300 0.075 0.000 1.369 140 I CB 0.275 38.306 38.000 0.050 0.000 1.410 140 I HN 0.685 nan 8.210 nan 0.000 0.523 141 I N 4.459 125.097 120.570 0.113 0.000 4.057 141 I HA 0.282 4.452 4.170 0.000 0.000 0.334 141 I C -0.104 176.126 176.117 0.188 0.000 1.308 141 I CA -0.081 61.292 61.300 0.122 0.000 1.125 141 I CB 0.347 38.416 38.000 0.114 0.000 1.034 141 I HN 0.434 nan 8.210 nan 0.000 0.401 142 Y N 0.563 120.901 120.300 0.064 0.000 2.480 142 Y HA 0.711 5.261 4.550 0.000 0.000 0.329 142 Y C -1.976 173.974 175.900 0.084 0.000 1.127 142 Y CA -1.172 56.967 58.100 0.065 0.000 1.037 142 Y CB 1.932 40.434 38.460 0.070 0.000 1.320 142 Y HN -0.160 nan 8.280 nan 0.000 0.446 143 V N 7.146 126.540 119.914 -0.867 0.000 2.817 143 V HA 0.454 4.574 4.120 0.000 0.000 0.303 143 V C -1.627 174.044 176.094 -0.704 0.000 1.151 143 V CA -0.553 61.405 62.300 -0.570 0.000 0.929 143 V CB 1.712 33.404 31.823 -0.218 0.000 1.030 143 V HN 0.971 nan 8.190 nan 0.000 0.427 144 N N 4.047 122.522 118.700 -0.375 0.000 2.491 144 N HA 0.394 5.134 4.740 0.000 0.000 0.279 144 N C 0.849 176.317 175.510 -0.070 0.000 1.236 144 N CA 0.105 53.049 53.050 -0.177 0.000 0.982 144 N CB 1.235 39.747 38.487 0.041 0.000 1.194 144 N HN 0.366 nan 8.380 nan 0.000 0.582 145 S N -0.898 114.779 115.700 -0.037 0.000 2.359 145 S HA -0.076 4.394 4.470 0.000 0.000 0.224 145 S C 1.777 176.389 174.600 0.020 0.000 1.035 145 S CA 1.635 59.826 58.200 -0.014 0.000 1.018 145 S CB -1.124 62.068 63.200 -0.012 0.000 0.876 145 S HN 0.796 nan 8.310 nan 0.000 0.448 146 G N 0.041 108.856 108.800 0.024 0.000 2.476 146 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 146 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 146 G C 1.763 176.754 174.900 0.152 0.000 1.164 146 G CA 1.175 46.300 45.100 0.042 0.000 0.768 146 G HN 0.597 nan 8.290 nan 0.000 0.560 147 C N 0.125 119.513 119.300 0.146 0.000 2.432 147 C HA 0.109 4.569 4.460 0.000 0.000 0.277 147 C C 2.973 178.050 174.990 0.145 0.000 1.249 147 C CA 0.939 60.102 59.018 0.241 0.000 1.725 147 C CB -1.108 26.735 27.740 0.172 0.000 2.028 147 C HN 0.427 nan 8.230 nan 0.000 0.477 148 L N 0.320 121.575 121.223 0.053 0.000 2.093 148 L HA -0.092 4.248 4.340 0.000 0.000 0.208 148 L C 2.853 179.729 176.870 0.011 0.000 1.085 148 L CA 1.561 56.400 54.840 -0.002 0.000 0.755 148 L CB -0.715 41.327 42.059 -0.029 0.000 0.904 148 L HN 0.283 nan 8.230 nan 0.000 0.435 149 R N -0.358 120.174 120.500 0.053 0.000 2.081 149 R HA -0.223 4.118 4.340 0.000 0.000 0.235 149 R C 2.359 178.705 176.300 0.078 0.000 1.131 149 R CA 1.654 57.788 56.100 0.057 0.000 0.960 149 R CB -0.548 29.797 30.300 0.075 0.000 0.856 149 R HN 0.335 nan 8.270 nan 0.000 0.436 150 H N -0.600 118.495 119.070 0.042 0.000 2.319 150 H HA -0.080 4.476 4.556 0.000 0.000 0.299 150 H C 1.517 176.778 175.328 -0.112 0.000 1.092 150 H CA 2.230 58.290 56.048 0.020 0.000 1.302 150 H CB 0.025 29.851 29.762 0.107 0.000 1.373 150 H HN 0.129 nan 8.280 nan 0.000 0.497 151 V N -2.139 117.646 119.914 -0.214 0.000 3.649 151 V HA 0.247 4.367 4.120 0.000 0.000 0.275 151 V C 0.668 176.579 176.094 -0.305 0.000 1.281 151 V CA 0.494 62.496 62.300 -0.496 0.000 1.143 151 V CB -0.575 30.878 31.823 -0.616 0.000 0.892 151 V HN 0.408 nan 8.190 nan 0.000 0.441 152 R N 0.485 120.887 120.500 -0.164 0.000 3.267 152 R HA -0.115 4.225 4.340 0.000 0.000 0.254 152 R C -0.275 175.966 176.300 -0.098 0.000 0.993 152 R CA 0.590 56.628 56.100 -0.103 0.000 0.670 152 R CB -1.198 29.049 30.300 -0.088 0.000 1.125 152 R HN 0.586 nan 8.270 nan 0.000 0.434 153 R N -0.343 120.099 120.500 -0.097 0.000 2.867 153 R HA 0.456 4.796 4.340 0.000 0.000 0.268 153 R C 0.283 176.547 176.300 -0.060 0.000 1.014 153 R CA -0.491 55.561 56.100 -0.080 0.000 0.946 153 R CB 1.728 31.968 30.300 -0.100 0.000 1.208 153 R HN 0.242 nan 8.270 nan 0.000 0.477 154 S N -0.285 115.386 115.700 -0.049 0.000 2.669 154 S HA 0.295 4.765 4.470 0.000 0.000 0.270 154 S C 1.128 175.700 174.600 -0.047 0.000 1.225 154 S CA -0.695 57.480 58.200 -0.042 0.000 0.991 154 S CB 1.974 65.154 63.200 -0.032 0.000 0.987 154 S HN 0.700 nan 8.310 nan 0.000 0.552 155 R N 0.241 120.712 120.500 -0.048 0.000 2.073 155 R HA -0.129 4.211 4.340 0.000 0.000 0.234 155 R C 0.871 177.148 176.300 -0.039 0.000 1.134 155 R CA 2.004 58.071 56.100 -0.055 0.000 0.952 155 R CB -0.636 29.628 30.300 -0.060 0.000 0.850 155 R HN 0.738 nan 8.270 nan 0.000 0.433 156 D N 0.392 120.774 120.400 -0.029 0.000 2.264 156 D HA -0.120 4.521 4.640 0.000 0.000 0.208 156 D C 1.479 177.767 176.300 -0.020 0.000 0.966 156 D CA 0.965 54.953 54.000 -0.020 0.000 0.864 156 D CB -0.057 40.734 40.800 -0.015 0.000 0.933 156 D HN 0.451 nan 8.370 nan 0.000 0.499 157 E N -0.208 119.976 120.200 -0.027 0.000 2.204 157 E HA -0.054 4.297 4.350 0.000 0.000 0.194 157 E C 1.867 178.450 176.600 -0.028 0.000 0.989 157 E CA 0.506 56.889 56.400 -0.028 0.000 0.824 157 E CB 0.224 29.903 29.700 -0.035 0.000 0.756 157 E HN 0.315 nan 8.360 nan 0.000 0.477 158 L N -0.138 121.066 121.223 -0.031 0.000 2.500 158 L HA 0.150 4.490 4.340 0.000 0.000 0.219 158 L C 0.679 177.542 176.870 -0.011 0.000 1.057 158 L CA -0.384 54.440 54.840 -0.027 0.000 0.854 158 L CB 0.242 42.276 42.059 -0.041 0.000 1.078 158 L HN 0.096 nan 8.230 nan 0.000 0.480 159 L N 1.321 122.537 121.223 -0.013 0.000 2.462 159 L HA 0.285 4.625 4.340 0.000 0.000 0.272 159 L C 1.087 177.964 176.870 0.011 0.000 1.166 159 L CA 1.288 56.129 54.840 0.001 0.000 0.880 159 L CB 0.562 42.619 42.059 -0.004 0.000 1.142 159 L HN 0.353 nan 8.230 nan 0.000 0.473 160 G N 3.285 112.099 108.800 0.023 0.000 2.176 160 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 160 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 160 G C 0.538 175.452 174.900 0.022 0.000 0.979 160 G CA 0.264 45.379 45.100 0.025 0.000 0.641 160 G HN 0.603 nan 8.290 nan 0.000 0.530 161 R N -0.148 120.364 120.500 0.020 0.000 2.486 161 R HA 0.554 4.894 4.340 0.000 0.000 0.286 161 R C 0.494 176.810 176.300 0.027 0.000 0.999 161 R CA -0.726 55.385 56.100 0.018 0.000 0.993 161 R CB 1.765 32.071 30.300 0.010 0.000 1.084 161 R HN 0.061 nan 8.270 nan 0.000 0.487 162 V N 3.467 123.397 119.914 0.027 0.000 2.540 162 V HA -0.112 4.008 4.120 0.000 0.000 0.297 162 V C 1.682 177.800 176.094 0.040 0.000 1.024 162 V CA 0.433 62.754 62.300 0.035 0.000 1.105 162 V CB 1.291 33.132 31.823 0.029 0.000 0.938 162 V HN 0.730 nan 8.190 nan 0.000 0.482 163 V N 5.096 125.044 119.914 0.058 0.000 2.380 163 V HA -0.246 3.874 4.120 0.000 0.000 0.251 163 V C 2.395 178.527 176.094 0.063 0.000 1.063 163 V CA 2.971 65.313 62.300 0.071 0.000 1.055 163 V CB -0.306 31.590 31.823 0.122 0.000 0.657 163 V HN 1.196 nan 8.190 nan 0.000 0.455 164 T N -3.592 110.998 114.554 0.060 0.000 3.055 164 T HA -0.104 4.246 4.350 0.000 0.000 0.265 164 T C 1.647 176.368 174.700 0.035 0.000 1.111 164 T CA 1.389 63.520 62.100 0.050 0.000 1.118 164 T CB -0.238 68.656 68.868 0.043 0.000 0.909 164 T HN 0.625 nan 8.240 nan 0.000 0.501 165 E N 0.731 120.949 120.200 0.029 0.000 2.107 165 E HA -0.040 4.310 4.350 0.000 0.000 0.191 165 E C 2.165 178.775 176.600 0.017 0.000 0.982 165 E CA 1.264 57.676 56.400 0.020 0.000 0.809 165 E CB 0.132 29.842 29.700 0.017 0.000 0.756 165 E HN 0.603 nan 8.360 nan 0.000 0.459 166 V N -1.946 117.976 119.914 0.015 0.000 3.431 166 V HA 0.196 4.316 4.120 0.000 0.000 0.253 166 V C 0.945 177.039 176.094 -0.001 0.000 1.184 166 V CA 0.182 62.482 62.300 -0.000 0.000 1.104 166 V CB 0.159 31.973 31.823 -0.015 0.000 0.799 166 V HN 0.030 nan 8.190 nan 0.000 0.462 167 L N 2.156 123.394 121.223 0.024 0.000 2.784 167 L HA 0.409 4.749 4.340 0.000 0.000 0.241 167 L C -1.545 175.388 176.870 0.105 0.000 1.352 167 L CA -1.192 53.695 54.840 0.078 0.000 0.911 167 L CB 1.280 43.364 42.059 0.040 0.000 1.227 167 L HN 0.081 nan 8.230 nan 0.000 0.501 168 P HA -0.153 nan 4.420 nan 0.000 0.222 168 P C 0.829 178.144 177.300 0.025 0.000 1.147 168 P CA 1.134 64.260 63.100 0.043 0.000 0.790 168 P CB 0.462 32.179 31.700 0.029 0.000 0.780 169 E N -0.083 120.134 120.200 0.028 0.000 2.265 169 E HA -0.131 4.219 4.350 0.000 0.000 0.196 169 E C 2.000 178.532 176.600 -0.114 0.000 0.996 169 E CA 1.881 58.233 56.400 -0.080 0.000 0.832 169 E CB -1.296 28.273 29.700 -0.218 0.000 0.756 169 E HN 0.448 nan 8.360 nan 0.000 0.491 170 T N -1.834 112.695 114.554 -0.042 0.000 2.995 170 T HA -0.093 4.257 4.350 0.000 0.000 0.269 170 T C 0.855 175.558 174.700 0.005 0.000 1.091 170 T CA 0.072 62.150 62.100 -0.035 0.000 1.128 170 T CB -0.155 68.741 68.868 0.046 0.000 0.891 170 T HN 0.037 nan 8.240 nan 0.000 0.492 171 Q N 1.224 121.030 119.800 0.009 0.000 2.247 171 Q HA 0.399 4.739 4.340 0.000 0.000 0.288 171 Q C 1.284 177.277 176.000 -0.011 0.000 1.079 171 Q CA 0.720 56.527 55.803 0.006 0.000 0.932 171 Q CB 0.193 28.935 28.738 0.007 0.000 1.133 171 Q HN 0.644 nan 8.270 nan 0.000 0.377 172 G N 1.840 110.633 108.800 -0.012 0.000 2.162 172 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 172 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 172 G C 0.243 175.135 174.900 -0.012 0.000 0.976 172 G CA 0.354 45.447 45.100 -0.012 0.000 0.655 172 G HN 0.720 nan 8.290 nan 0.000 0.533 173 S N -0.775 114.906 115.700 -0.032 0.000 2.719 173 S HA 0.633 5.103 4.470 0.000 0.000 0.285 173 S C 1.308 175.878 174.600 -0.050 0.000 1.137 173 S CA 0.160 58.341 58.200 -0.032 0.000 1.012 173 S CB 0.734 63.874 63.200 -0.100 0.000 1.134 173 S HN 1.317 nan 8.310 nan 0.000 0.544 174 Y N -0.551 119.779 120.300 0.051 0.000 2.315 174 Y HA 0.005 4.555 4.550 0.000 0.000 0.288 174 Y C 1.792 177.736 175.900 0.074 0.000 1.154 174 Y CA 0.947 59.075 58.100 0.046 0.000 1.229 174 Y CB -0.650 37.836 38.460 0.042 0.000 0.980 174 Y HN 0.589 nan 8.280 nan 0.000 0.540 175 F N 1.822 121.017 119.950 -1.259 0.000 2.128 175 F HA -0.072 4.455 4.527 0.000 0.000 0.295 175 F C 2.373 177.976 175.800 -0.329 0.000 1.100 175 F CA 1.742 59.205 58.000 -0.894 0.000 1.260 175 F CB -0.662 37.822 39.000 -0.860 0.000 1.009 175 F HN 0.170 nan 8.300 nan 0.000 0.476 176 D N 0.690 120.981 120.400 -0.181 0.000 2.127 176 D HA -0.285 4.355 4.640 0.000 0.000 0.190 176 D C 2.221 178.420 176.300 -0.169 0.000 1.000 176 D CA 1.952 55.870 54.000 -0.136 0.000 0.839 176 D CB -0.581 40.188 40.800 -0.052 0.000 0.955 176 D HN 0.346 nan 8.370 nan 0.000 0.446 177 A N 0.293 123.041 122.820 -0.121 0.000 1.908 177 A HA -0.166 4.154 4.320 0.000 0.000 0.218 177 A C 2.412 179.931 177.584 -0.109 0.000 1.181 177 A CA 1.741 53.732 52.037 -0.077 0.000 0.627 177 A CB -0.955 18.035 19.000 -0.016 0.000 0.818 177 A HN 0.398 nan 8.150 nan 0.000 0.445 178 L N -0.447 120.680 121.223 -0.159 0.000 2.017 178 L HA -0.174 4.166 4.340 0.000 0.000 0.208 178 L C 2.547 179.283 176.870 -0.224 0.000 1.073 178 L CA 2.266 57.011 54.840 -0.159 0.000 0.745 178 L CB -0.714 41.257 42.059 -0.146 0.000 0.894 178 L HN 0.474 nan 8.230 nan 0.000 0.432 179 C N -0.537 118.539 119.300 -0.374 0.000 2.446 179 C HA -0.102 4.358 4.460 0.000 0.000 0.277 179 C C 2.781 177.674 174.990 -0.162 0.000 1.275 179 C CA 0.654 59.487 59.018 -0.308 0.000 1.727 179 C CB -1.027 26.468 27.740 -0.408 0.000 2.010 179 C HN 0.490 nan 8.230 nan 0.000 0.486 180 R N 0.831 121.249 120.500 -0.136 0.000 2.105 180 R HA -0.164 4.176 4.340 0.000 0.000 0.239 180 R C 2.271 178.535 176.300 -0.059 0.000 1.135 180 R CA 1.311 57.364 56.100 -0.078 0.000 0.967 180 R CB -0.307 29.955 30.300 -0.062 0.000 0.861 180 R HN 0.561 nan 8.270 nan 0.000 0.442 181 K N 0.624 120.985 120.400 -0.065 0.000 2.097 181 K HA -0.082 4.238 4.320 0.000 0.000 0.205 181 K C 1.942 178.521 176.600 -0.036 0.000 1.050 181 K CA 0.949 57.210 56.287 -0.042 0.000 0.938 181 K CB 0.174 32.652 32.500 -0.036 0.000 0.718 181 K HN -0.019 nan 8.250 nan 0.000 0.442 182 V N 1.816 121.700 119.914 -0.049 0.000 2.295 182 V HA -0.264 3.856 4.120 0.000 0.000 0.246 182 V C 2.279 178.360 176.094 -0.023 0.000 1.049 182 V CA 1.600 63.880 62.300 -0.033 0.000 1.024 182 V CB -0.378 31.422 31.823 -0.039 0.000 0.648 182 V HN 0.319 nan 8.190 nan 0.000 0.447 183 L N 0.029 121.234 121.223 -0.031 0.000 2.083 183 L HA -0.139 4.201 4.340 0.000 0.000 0.209 183 L C 2.654 179.516 176.870 -0.014 0.000 1.083 183 L CA 1.585 56.414 54.840 -0.019 0.000 0.752 183 L CB -0.735 41.311 42.059 -0.022 0.000 0.899 183 L HN 0.372 nan 8.230 nan 0.000 0.433 184 A N -0.211 122.599 122.820 -0.017 0.000 1.930 184 A HA -0.130 4.190 4.320 0.000 0.000 0.215 184 A C 2.361 179.940 177.584 -0.008 0.000 1.176 184 A CA 1.794 53.824 52.037 -0.012 0.000 0.632 184 A CB -0.586 18.405 19.000 -0.014 0.000 0.819 184 A HN 0.490 nan 8.150 nan 0.000 0.445 185 T N -4.880 109.669 114.554 -0.008 0.000 3.040 185 T HA 0.376 4.726 4.350 0.000 0.000 0.252 185 T C 1.462 176.162 174.700 -0.000 0.000 1.064 185 T CA 1.155 63.252 62.100 -0.004 0.000 1.110 185 T CB -0.154 68.711 68.868 -0.004 0.000 0.921 185 T HN 1.642 nan 8.240 nan 0.000 0.480 186 G N 2.270 111.070 108.800 -0.000 0.000 2.198 186 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 186 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 186 G C -0.087 174.818 174.900 0.009 0.000 1.025 186 G CA -0.076 45.027 45.100 0.005 0.000 0.769 186 G HN 0.645 nan 8.290 nan 0.000 0.507 187 R N -0.054 120.451 120.500 0.007 0.000 2.750 187 R HA 0.485 4.825 4.340 0.000 0.000 0.281 187 R C 0.210 176.517 176.300 0.013 0.000 0.972 187 R CA -1.132 54.975 56.100 0.011 0.000 0.912 187 R CB 1.040 31.346 30.300 0.009 0.000 1.187 187 R HN 0.532 nan 8.270 nan 0.000 0.464 188 E N 2.075 122.288 120.200 0.022 0.000 2.442 188 E HA -0.059 4.291 4.350 0.000 0.000 0.262 188 E C -0.734 175.874 176.600 0.013 0.000 1.004 188 E CA 0.282 56.697 56.400 0.026 0.000 0.928 188 E CB 0.656 30.382 29.700 0.044 0.000 0.937 188 E HN 0.161 nan 8.360 nan 0.000 0.446 189 Q N 2.832 122.633 119.800 0.002 0.000 2.394 189 Q HA 0.313 4.654 4.340 0.000 0.000 0.273 189 Q C -1.185 174.809 176.000 -0.010 0.000 1.089 189 Q CA -0.642 55.158 55.803 -0.005 0.000 0.812 189 Q CB 2.160 30.888 28.738 -0.016 0.000 1.353 189 Q HN 0.656 nan 8.270 nan 0.000 0.438 190 Q N 0.444 120.242 119.800 -0.004 0.000 2.345 190 Q HA 0.652 4.992 4.340 0.000 0.000 0.275 190 Q C -1.617 174.384 176.000 0.000 0.000 1.063 190 Q CA -0.245 55.551 55.803 -0.011 0.000 0.819 190 Q CB 2.537 31.269 28.738 -0.010 0.000 1.356 190 Q HN 0.633 nan 8.270 nan 0.000 0.418 191 T N 2.173 116.727 114.554 0.000 0.000 2.916 191 T HA 0.556 4.906 4.350 0.000 0.000 0.305 191 T C -1.583 173.084 174.700 -0.055 0.000 1.119 191 T CA -0.539 61.553 62.100 -0.014 0.000 1.008 191 T CB 1.163 70.041 68.868 0.017 0.000 1.129 191 T HN 0.596 nan 8.240 nan 0.000 0.480 192 R N 2.455 122.913 120.500 -0.070 0.000 2.265 192 R HA 0.699 5.039 4.340 0.000 0.000 0.328 192 R C -0.529 175.684 176.300 -0.145 0.000 0.969 192 R CA -0.673 55.374 56.100 -0.089 0.000 0.832 192 R CB 1.379 31.649 30.300 -0.051 0.000 1.139 192 R HN 0.533 nan 8.270 nan 0.000 0.457 193 V N -1.740 118.044 119.914 -0.218 0.000 3.206 193 V HA 0.451 4.571 4.120 0.000 0.000 0.305 193 V C -0.976 174.983 176.094 -0.225 0.000 1.257 193 V CA -1.323 60.800 62.300 -0.296 0.000 1.057 193 V CB 2.425 33.848 31.823 -0.668 0.000 1.075 193 V HN 0.434 nan 8.190 nan 0.000 0.443 194 D N 2.170 122.459 120.400 -0.184 0.000 2.348 194 D HA 0.333 4.973 4.640 0.000 0.000 0.253 194 D C 0.370 176.601 176.300 -0.115 0.000 1.161 194 D CA 0.603 54.536 54.000 -0.111 0.000 0.876 194 D CB 1.617 42.374 40.800 -0.070 0.000 1.160 194 D HN 0.839 nan 8.370 nan 0.000 0.459 195 S N 2.210 117.875 115.700 -0.058 0.000 2.558 195 S HA -0.001 4.469 4.470 0.000 0.000 0.288 195 S C 1.281 175.872 174.600 -0.015 0.000 1.318 195 S CA -0.489 57.707 58.200 -0.008 0.000 1.056 195 S CB 0.409 63.643 63.200 0.057 0.000 0.853 195 S HN 0.500 nan 8.310 nan 0.000 0.505 196 L N 4.614 125.830 121.223 -0.012 0.000 2.068 196 L HA 0.074 4.414 4.340 0.000 0.000 0.204 196 L C 1.178 177.852 176.870 -0.328 0.000 1.076 196 L CA 1.265 55.999 54.840 -0.177 0.000 0.753 196 L CB -0.232 41.670 42.059 -0.261 0.000 0.910 196 L HN 0.867 nan 8.230 nan 0.000 0.439 197 Y N -1.699 118.509 120.300 -0.153 0.000 2.517 197 Y HA 0.119 4.669 4.550 0.000 0.000 0.281 197 Y C 1.314 177.035 175.900 -0.298 0.000 1.125 197 Y CA 0.208 58.131 58.100 -0.295 0.000 1.283 197 Y CB 0.423 38.580 38.460 -0.505 0.000 1.042 197 Y HN 0.033 nan 8.280 nan 0.000 0.547 198 S N 0.917 116.563 115.700 -0.090 0.000 2.158 198 S HA 0.379 4.849 4.470 0.000 0.000 0.160 198 S C -2.835 171.764 174.600 -0.002 0.000 1.693 198 S CA -1.610 56.572 58.200 -0.031 0.000 1.251 198 S CB -0.167 63.066 63.200 0.055 0.000 1.153 198 S HN -0.161 nan 8.310 nan 0.000 0.439 199 P HA 0.254 nan 4.420 nan 0.000 0.259 199 P C 0.700 177.996 177.300 -0.007 0.000 1.163 199 P CA 1.556 64.643 63.100 -0.022 0.000 0.760 199 P CB 0.062 31.746 31.700 -0.027 0.000 0.762 203 I N -1.017 119.542 120.570 -0.018 0.000 2.828 203 I HA 0.910 5.080 4.170 0.000 0.000 0.302 203 I C -0.650 175.459 176.117 -0.014 0.000 1.101 203 I CA -1.063 60.246 61.300 0.015 0.000 1.031 203 I CB 2.517 40.538 38.000 0.035 0.000 1.231 203 I HN 0.731 nan 8.210 nan 0.000 0.427 204 E N 3.732 123.946 120.200 0.022 0.000 2.158 204 E HA 0.605 4.955 4.350 0.000 0.000 0.271 204 E C -1.742 174.868 176.600 0.017 0.000 0.911 204 E CA -0.742 55.657 56.400 -0.002 0.000 0.767 204 E CB 2.114 31.814 29.700 -0.001 0.000 1.120 204 E HN 0.598 nan 8.360 nan 0.000 0.405 205 V N 3.694 123.615 119.914 0.011 0.000 2.495 205 V HA 0.450 4.570 4.120 0.000 0.000 0.298 205 V C -0.263 175.796 176.094 -0.058 0.000 1.031 205 V CA -0.624 61.706 62.300 0.050 0.000 0.871 205 V CB 1.947 33.927 31.823 0.261 0.000 0.988 205 V HN 0.752 nan 8.190 nan 0.000 0.432 206 T N 3.515 117.921 114.554 -0.246 0.000 2.848 206 T HA 0.797 5.147 4.350 0.000 0.000 0.285 206 T C -0.438 174.144 174.700 -0.197 0.000 0.995 206 T CA -0.395 61.525 62.100 -0.300 0.000 0.970 206 T CB 1.765 70.255 68.868 -0.629 0.000 0.976 206 T HN 1.005 nan 8.240 nan 0.000 0.441 207 A N 1.907 124.687 122.820 -0.067 0.000 2.422 207 A HA 0.996 5.316 4.320 0.000 0.000 0.302 207 A C -0.814 176.783 177.584 0.022 0.000 1.041 207 A CA -0.734 51.296 52.037 -0.011 0.000 0.708 207 A CB 1.405 20.367 19.000 -0.063 0.000 1.257 207 A HN 1.258 nan 8.150 nan 0.000 0.414 208 A N 0.612 123.471 122.820 0.065 0.000 2.612 208 A HA 0.881 5.202 4.320 0.000 0.000 0.293 208 A C -0.200 177.429 177.584 0.075 0.000 1.075 208 A CA -0.022 52.056 52.037 0.069 0.000 0.680 208 A CB 0.701 19.761 19.000 0.101 0.000 1.279 208 A HN 2.486 nan 8.150 nan 0.000 0.411 209 A N 0.496 123.349 122.820 0.056 0.000 2.388 209 A HA 0.611 4.931 4.320 0.000 0.000 0.257 209 A C -0.557 177.064 177.584 0.061 0.000 1.095 209 A CA 0.155 52.224 52.037 0.052 0.000 0.791 209 A CB 0.271 19.292 19.000 0.035 0.000 1.029 209 A HN 0.792 nan 8.150 nan 0.000 0.489 210 D N 0.814 121.248 120.400 0.058 0.000 2.478 210 D HA 0.306 4.946 4.640 0.000 0.000 0.240 210 D C 0.081 176.400 176.300 0.031 0.000 1.364 210 D CA 0.832 54.861 54.000 0.047 0.000 0.987 210 D CB 0.776 41.612 40.800 0.060 0.000 1.328 210 D HN 1.278 nan 8.370 nan 0.000 0.584 211 S N 2.583 118.296 115.700 0.021 0.000 3.550 211 S HA -0.132 4.338 4.470 0.000 0.000 0.372 211 S C 1.294 175.905 174.600 0.019 0.000 0.966 211 S CA 1.957 60.165 58.200 0.013 0.000 1.229 211 S CB -2.057 61.146 63.200 0.004 0.000 0.917 211 S HN 1.855 nan 8.310 nan 0.000 0.496 212 G N -0.705 108.109 108.800 0.023 0.000 2.253 212 G HA2 0.115 4.075 3.960 0.000 0.000 0.251 212 G HA3 0.115 4.075 3.960 0.000 0.000 0.251 212 G C 0.423 175.343 174.900 0.033 0.000 0.998 212 G CA 0.711 45.826 45.100 0.024 0.000 0.621 212 G HN 2.304 nan 8.290 nan 0.000 0.524 213 A N -0.051 122.794 122.820 0.042 0.000 2.312 213 A HA 0.801 5.121 4.320 0.000 0.000 0.326 213 A C -0.160 177.466 177.584 0.069 0.000 1.172 213 A CA -0.416 51.656 52.037 0.059 0.000 0.821 213 A CB 1.367 20.407 19.000 0.067 0.000 1.166 213 A HN 1.339 nan 8.150 nan 0.000 0.493 214 L N 3.459 124.728 121.223 0.077 0.000 2.278 214 L HA 0.516 4.856 4.340 0.000 0.000 0.287 214 L C -0.656 176.291 176.870 0.129 0.000 1.072 214 L CA 0.145 55.033 54.840 0.080 0.000 0.819 214 L CB 0.773 42.864 42.059 0.054 0.000 1.176 214 L HN 0.357 nan 8.230 nan 0.000 0.435 215 V N 6.302 126.307 119.914 0.151 0.000 2.370 215 V HA 0.581 4.701 4.120 0.000 0.000 0.283 215 V C -0.250 175.984 176.094 0.234 0.000 1.023 215 V CA -0.581 61.860 62.300 0.235 0.000 0.857 215 V CB 1.686 33.669 31.823 0.267 0.000 0.985 215 V HN 0.629 nan 8.190 nan 0.000 0.443 216 V N 3.122 123.187 119.914 0.252 0.000 2.680 216 V HA 0.793 4.913 4.120 0.000 0.000 0.309 216 V C -0.676 175.448 176.094 0.050 0.000 1.052 216 V CA -0.380 62.025 62.300 0.175 0.000 0.908 216 V CB 1.866 33.865 31.823 0.293 0.000 1.001 216 V HN 1.036 nan 8.190 nan 0.000 0.431 217 H N 3.149 122.069 119.070 -0.250 0.000 2.928 217 H HA 0.790 5.346 4.556 0.000 0.000 0.371 217 H C -1.645 173.578 175.328 -0.175 0.000 1.186 217 H CA -0.919 54.769 56.048 -0.600 0.000 1.134 217 H CB 2.206 30.978 29.762 -1.649 0.000 1.824 217 H HN 0.872 nan 8.280 nan 0.000 0.554 218 F N -0.149 119.679 119.950 -0.203 0.000 2.613 218 F HA 0.749 5.276 4.527 0.000 0.000 0.314 218 F C -0.960 174.783 175.800 -0.096 0.000 1.075 218 F CA -1.220 56.684 58.000 -0.160 0.000 0.945 218 F CB 2.216 41.123 39.000 -0.155 0.000 1.310 218 F HN 0.619 nan 8.300 nan 0.000 0.467 219 R N 1.588 122.125 120.500 0.061 0.000 2.628 219 R HA 0.246 4.586 4.340 0.000 0.000 0.288 219 R C -1.774 174.585 176.300 0.097 0.000 0.980 219 R CA -0.738 55.368 56.100 0.009 0.000 0.891 219 R CB 1.634 31.945 30.300 0.017 0.000 1.188 219 R HN 0.897 nan 8.270 nan 0.000 0.450 220 D N 3.574 124.025 120.400 0.085 0.000 2.339 220 D HA 0.050 4.690 4.640 0.000 0.000 0.256 220 D C 0.701 177.030 176.300 0.050 0.000 1.214 220 D CA -0.066 53.987 54.000 0.088 0.000 0.877 220 D CB 1.461 42.314 40.800 0.089 0.000 1.111 220 D HN 0.345 nan 8.370 nan 0.000 0.478 221 V N 1.065 121.003 119.914 0.040 0.000 3.427 221 V HA 0.111 4.231 4.120 0.000 0.000 0.305 221 V C 1.666 177.771 176.094 0.019 0.000 1.412 221 V CA 0.081 62.396 62.300 0.025 0.000 1.086 221 V CB -0.290 31.543 31.823 0.016 0.000 0.964 221 V HN 0.438 nan 8.190 nan 0.000 0.439 222 T N 2.091 116.659 114.554 0.023 0.000 2.597 222 T HA -0.057 4.293 4.350 0.000 0.000 0.267 222 T C 1.260 175.969 174.700 0.014 0.000 1.053 222 T CA 2.259 64.370 62.100 0.017 0.000 1.165 222 T CB -0.263 68.619 68.868 0.022 0.000 0.863 222 T HN 0.936 nan 8.240 nan 0.000 0.427 223 A N 0.000 122.830 122.820 0.017 0.000 2.254 223 A HA 0.000 4.320 4.320 0.000 0.000 0.244 223 A CA 0.000 52.046 52.037 0.015 0.000 0.836 223 A CB 0.000 19.010 19.000 0.016 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486