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 1lkl_1_A DATA FIRST_RESID 123 DATA SEQUENCE EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FSLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.544 176.600 -0.093 0.000 1.382 123 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 123 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 124 P HA 0.163 nan 4.420 nan 0.000 0.272 124 P C -0.273 176.867 177.300 -0.267 0.000 1.223 124 P CA -0.099 62.935 63.100 -0.109 0.000 0.784 124 P CB 0.900 32.576 31.700 -0.040 0.000 0.923 125 E N 2.630 122.547 120.200 -0.471 0.000 2.422 125 E HA 0.010 4.362 4.350 0.004 0.000 0.260 125 E C -1.255 174.955 176.600 -0.650 0.000 1.108 125 E CA -0.920 55.035 56.400 -0.743 0.000 0.943 125 E CB -0.196 28.553 29.700 -1.586 0.000 0.961 125 E HN 0.387 nan 8.360 nan 0.000 0.443 126 P HA -0.184 nan 4.420 nan 0.000 0.219 126 P C 0.511 177.737 177.300 -0.123 0.000 1.146 126 P CA 1.478 64.421 63.100 -0.260 0.000 0.808 126 P CB 0.007 31.632 31.700 -0.125 0.000 0.779 127 W N -2.435 118.852 121.300 -0.022 0.000 3.197 127 W HA 0.260 4.923 4.660 0.005 0.000 0.274 127 W C -0.087 176.573 176.519 0.234 0.000 1.297 127 W CA -0.674 56.643 57.345 -0.046 0.000 1.662 127 W CB -0.927 28.342 29.460 -0.319 0.000 1.106 127 W HN -0.226 nan 8.180 nan 0.000 0.663 128 F N 2.394 122.329 119.950 -0.025 0.000 2.390 128 F HA 0.370 4.899 4.527 0.003 0.000 0.361 128 F C -1.198 174.582 175.800 -0.033 0.000 1.124 128 F CA -2.036 56.007 58.000 0.072 0.000 1.149 128 F CB 0.184 38.999 39.000 -0.307 0.000 1.160 128 F HN -0.286 nan 8.300 nan 0.000 0.501 129 F N 6.864 126.471 119.950 -0.571 0.000 2.449 129 F HA 0.307 4.837 4.527 0.004 0.000 0.344 129 F C 1.177 176.591 175.800 -0.644 0.000 1.180 129 F CA -0.845 56.865 58.000 -0.483 0.000 1.209 129 F CB 0.824 39.704 39.000 -0.200 0.000 1.440 129 F HN 0.512 nan 8.300 nan 0.000 0.526 130 K N 1.251 121.087 120.400 -0.940 0.000 2.049 130 K HA -0.243 4.079 4.320 0.004 0.000 0.219 130 K C 0.957 177.490 176.600 -0.112 0.000 1.056 130 K CA 2.058 58.008 56.287 -0.562 0.000 0.946 130 K CB 0.073 32.423 32.500 -0.249 0.000 0.723 130 K HN 0.399 nan 8.250 nan 0.000 0.453 131 N N 0.619 119.277 118.700 -0.071 0.000 2.235 131 N HA 0.024 4.766 4.740 0.004 0.000 0.209 131 N C -0.550 174.971 175.510 0.017 0.000 1.122 131 N CA -0.065 52.983 53.050 -0.003 0.000 0.845 131 N CB 0.322 38.808 38.487 -0.001 0.000 1.004 131 N HN 0.088 nan 8.380 nan 0.000 0.499 132 L N 1.949 123.195 121.223 0.038 0.000 2.331 132 L HA 0.117 4.460 4.340 0.004 0.000 0.278 132 L C 0.836 177.719 176.870 0.022 0.000 1.106 132 L CA -0.174 54.695 54.840 0.049 0.000 0.824 132 L CB 0.745 42.855 42.059 0.085 0.000 1.142 132 L HN 0.077 nan 8.230 nan 0.000 0.443 133 S N 4.711 120.415 115.700 0.006 0.000 2.600 133 S HA 0.179 4.651 4.470 0.004 0.000 0.265 133 S C 1.299 175.884 174.600 -0.025 0.000 1.325 133 S CA 0.050 58.244 58.200 -0.011 0.000 1.002 133 S CB 0.621 63.811 63.200 -0.016 0.000 0.921 133 S HN 0.802 nan 8.310 nan 0.000 0.554 134 R N 1.372 121.834 120.500 -0.064 0.000 2.091 134 R HA -0.136 4.206 4.340 0.004 0.000 0.238 134 R C 1.887 178.157 176.300 -0.049 0.000 1.136 134 R CA 1.792 57.817 56.100 -0.125 0.000 0.959 134 R CB -0.422 29.700 30.300 -0.296 0.000 0.856 134 R HN 0.780 nan 8.270 nan 0.000 0.437 135 K N -0.066 120.309 120.400 -0.042 0.000 2.097 135 K HA -0.101 4.221 4.320 0.004 0.000 0.205 135 K C 1.661 178.259 176.600 -0.003 0.000 1.050 135 K CA 1.479 57.759 56.287 -0.011 0.000 0.938 135 K CB -0.019 32.471 32.500 -0.016 0.000 0.718 135 K HN 0.260 nan 8.250 nan 0.000 0.442 136 D N 0.605 120.998 120.400 -0.011 0.000 2.224 136 D HA -0.052 4.590 4.640 0.004 0.000 0.205 136 D C 1.771 178.048 176.300 -0.038 0.000 0.965 136 D CA 0.810 54.800 54.000 -0.017 0.000 0.852 136 D CB 0.014 40.809 40.800 -0.010 0.000 0.947 136 D HN 0.167 nan 8.370 nan 0.000 0.494 137 A N 1.086 123.885 122.820 -0.035 0.000 1.898 137 A HA -0.188 4.135 4.320 0.004 0.000 0.216 137 A C 2.070 179.638 177.584 -0.028 0.000 1.181 137 A CA 1.297 53.293 52.037 -0.069 0.000 0.620 137 A CB -0.442 18.554 19.000 -0.006 0.000 0.819 137 A HN 0.167 nan 8.150 nan 0.000 0.442 138 E N -0.707 119.520 120.200 0.044 0.000 2.058 138 E HA -0.216 4.136 4.350 0.004 0.000 0.194 138 E C 2.350 178.949 176.600 -0.001 0.000 0.997 138 E CA 1.170 57.594 56.400 0.041 0.000 0.801 138 E CB -0.201 29.548 29.700 0.082 0.000 0.746 138 E HN 0.519 nan 8.360 nan 0.000 0.450 139 R N 0.717 121.213 120.500 -0.006 0.000 2.096 139 R HA -0.211 4.131 4.340 0.004 0.000 0.240 139 R C 2.353 178.637 176.300 -0.027 0.000 1.139 139 R CA 1.847 57.939 56.100 -0.013 0.000 0.952 139 R CB -0.012 30.281 30.300 -0.011 0.000 0.854 139 R HN 0.261 nan 8.270 nan 0.000 0.436 140 Q N -0.160 119.609 119.800 -0.052 0.000 2.137 140 Q HA -0.079 4.264 4.340 0.004 0.000 0.198 140 Q C 2.258 178.213 176.000 -0.075 0.000 0.960 140 Q CA 0.971 56.732 55.803 -0.070 0.000 0.847 140 Q CB 0.054 28.724 28.738 -0.112 0.000 0.915 140 Q HN 0.361 nan 8.270 nan 0.000 0.448 141 L N 0.345 121.518 121.223 -0.084 0.000 2.131 141 L HA -0.163 4.179 4.340 0.004 0.000 0.210 141 L C 1.895 178.745 176.870 -0.033 0.000 1.092 141 L CA 0.877 55.677 54.840 -0.065 0.000 0.759 141 L CB -0.103 41.921 42.059 -0.058 0.000 0.903 141 L HN 0.232 nan 8.230 nan 0.000 0.435 142 L N -0.767 120.443 121.223 -0.022 0.000 2.591 142 L HA 0.185 4.527 4.340 0.004 0.000 0.228 142 L C 1.135 178.002 176.870 -0.005 0.000 1.133 142 L CA -0.545 54.292 54.840 -0.005 0.000 0.880 142 L CB -0.222 41.838 42.059 0.002 0.000 1.033 142 L HN 0.099 nan 8.230 nan 0.000 0.450 143 A N 0.078 122.888 122.820 -0.015 0.000 2.304 143 A HA 0.516 4.838 4.320 0.004 0.000 0.271 143 A C -2.239 175.337 177.584 -0.014 0.000 1.091 143 A CA -1.263 50.767 52.037 -0.011 0.000 0.812 143 A CB -0.151 18.841 19.000 -0.014 0.000 1.056 143 A HN -0.084 nan 8.150 nan 0.000 0.489 144 P HA 0.265 nan 4.420 nan 0.000 0.266 144 P C 0.993 178.284 177.300 -0.015 0.000 1.193 144 P CA 2.034 65.127 63.100 -0.011 0.000 0.770 144 P CB 0.579 32.276 31.700 -0.005 0.000 0.836 145 G N 0.784 109.572 108.800 -0.020 0.000 2.213 145 G HA2 -0.176 3.786 3.960 0.004 0.000 0.226 145 G HA3 -0.176 3.786 3.960 0.004 0.000 0.226 145 G C 0.264 175.149 174.900 -0.025 0.000 0.992 145 G CA -0.391 44.699 45.100 -0.017 0.000 0.632 145 G HN 0.562 nan 8.290 nan 0.000 0.511 146 N N -0.164 118.514 118.700 -0.037 0.000 2.402 146 N HA 0.782 5.524 4.740 0.004 0.000 0.294 146 N C -0.353 175.103 175.510 -0.090 0.000 1.203 146 N CA 0.484 53.506 53.050 -0.047 0.000 0.838 146 N CB 2.052 40.515 38.487 -0.040 0.000 1.306 146 N HN 0.292 nan 8.380 nan 0.000 0.510 147 T N -1.361 113.123 114.554 -0.117 0.000 2.645 147 T HA 0.201 4.553 4.350 0.004 0.000 0.300 147 T C -1.417 173.153 174.700 -0.217 0.000 1.210 147 T CA -0.592 61.332 62.100 -0.294 0.000 1.034 147 T CB 0.030 68.686 68.868 -0.355 0.000 1.537 147 T HN 0.420 nan 8.240 nan 0.000 0.492 148 H N 0.467 119.577 119.070 0.068 0.000 3.034 148 H HA 0.301 4.859 4.556 0.004 0.000 0.324 148 H C 1.531 176.902 175.328 0.071 0.000 1.015 148 H CA 1.325 57.422 56.048 0.081 0.000 1.429 148 H CB -0.102 29.709 29.762 0.081 0.000 1.429 148 H HN 1.142 nan 8.280 nan 0.000 0.585 149 G N 2.547 111.445 108.800 0.163 0.000 2.241 149 G HA2 -0.314 3.648 3.960 0.004 0.000 0.244 149 G HA3 -0.314 3.648 3.960 0.004 0.000 0.244 149 G C 0.420 175.434 174.900 0.190 0.000 0.998 149 G CA 0.166 45.342 45.100 0.127 0.000 0.621 149 G HN 0.646 nan 8.290 nan 0.000 0.519 150 S N 1.110 116.908 115.700 0.163 0.000 2.549 150 S HA 0.580 5.053 4.470 0.004 0.000 0.286 150 S C -0.076 174.679 174.600 0.259 0.000 1.314 150 S CA 0.778 59.086 58.200 0.181 0.000 1.062 150 S CB 0.216 63.447 63.200 0.052 0.000 0.865 150 S HN 1.331 nan 8.310 nan 0.000 0.498 151 F N 1.490 121.447 119.950 0.012 0.000 2.715 151 F HA 0.880 5.410 4.527 0.005 0.000 0.318 151 F C -1.521 174.307 175.800 0.046 0.000 1.141 151 F CA -1.746 56.258 58.000 0.008 0.000 0.950 151 F CB 0.746 39.743 39.000 -0.006 0.000 1.374 151 F HN 0.426 nan 8.300 nan 0.000 0.477 152 L N -0.215 121.012 121.223 0.008 0.000 2.710 152 L HA 0.770 5.112 4.340 0.004 0.000 0.260 152 L C -1.948 175.075 176.870 0.255 0.000 0.993 152 L CA -1.052 53.794 54.840 0.011 0.000 0.877 152 L CB 1.917 43.834 42.059 -0.236 0.000 1.461 152 L HN 0.756 nan 8.230 nan 0.000 0.413 153 I N 1.411 122.231 120.570 0.418 0.000 2.465 153 I HA 0.739 4.911 4.170 0.004 0.000 0.291 153 I C -0.431 175.963 176.117 0.462 0.000 1.014 153 I CA -0.595 60.968 61.300 0.439 0.000 1.093 153 I CB 1.880 40.151 38.000 0.452 0.000 1.267 153 I HN 0.882 nan 8.210 nan 0.000 0.431 154 R N 3.529 124.261 120.500 0.388 0.000 2.869 154 R HA 0.593 4.936 4.340 0.004 0.000 0.263 154 R C -1.100 175.469 176.300 0.449 0.000 1.066 154 R CA -1.027 55.251 56.100 0.296 0.000 0.960 154 R CB 1.380 31.774 30.300 0.156 0.000 1.221 154 R HN 0.387 nan 8.270 nan 0.000 0.474 155 E N 1.044 121.451 120.200 0.344 0.000 2.360 155 E HA 0.038 4.390 4.350 0.004 0.000 0.269 155 E C -0.484 176.176 176.600 0.100 0.000 1.022 155 E CA -0.085 56.453 56.400 0.231 0.000 0.887 155 E CB 1.198 30.978 29.700 0.133 0.000 0.990 155 E HN 0.421 nan 8.360 nan 0.000 0.426 156 S N 2.079 117.791 115.700 0.020 0.000 2.549 156 S HA -0.029 4.443 4.470 0.004 0.000 0.283 156 S C 0.665 175.254 174.600 -0.018 0.000 1.320 156 S CA -0.128 58.076 58.200 0.007 0.000 1.058 156 S CB 0.505 63.695 63.200 -0.017 0.000 0.882 156 S HN 0.483 nan 8.310 nan 0.000 0.498 157 E N 2.642 122.828 120.200 -0.023 0.000 2.479 157 E HA 0.059 4.411 4.350 0.004 0.000 0.193 157 E C 1.091 177.671 176.600 -0.033 0.000 1.049 157 E CA 0.102 56.484 56.400 -0.030 0.000 0.870 157 E CB 0.281 29.957 29.700 -0.041 0.000 0.944 157 E HN 0.574 nan 8.360 nan 0.000 0.492 158 S N -0.315 115.365 115.700 -0.032 0.000 2.545 158 S HA 0.055 4.528 4.470 0.004 0.000 0.232 158 S C 0.618 175.203 174.600 -0.025 0.000 1.070 158 S CA 0.257 58.441 58.200 -0.028 0.000 0.923 158 S CB 0.871 64.055 63.200 -0.027 0.000 0.806 158 S HN 0.009 nan 8.310 nan 0.000 0.506 159 T N 2.674 117.211 114.554 -0.030 0.000 2.934 159 T HA 0.598 4.950 4.350 0.004 0.000 0.328 159 T C -0.358 174.307 174.700 -0.058 0.000 1.068 159 T CA -0.514 61.565 62.100 -0.034 0.000 1.018 159 T CB 1.273 70.126 68.868 -0.026 0.000 1.009 159 T HN 0.290 nan 8.240 nan 0.000 0.471 160 A N 1.828 124.618 122.820 -0.050 0.000 2.566 160 A HA 0.497 4.819 4.320 0.004 0.000 0.245 160 A C 1.627 179.161 177.584 -0.083 0.000 1.056 160 A CA 0.779 52.780 52.037 -0.060 0.000 0.757 160 A CB -0.731 18.247 19.000 -0.036 0.000 0.979 160 A HN 1.705 nan 8.150 nan 0.000 0.508 161 G N 1.785 110.507 108.800 -0.131 0.000 2.217 161 G HA2 -0.182 3.780 3.960 0.004 0.000 0.246 161 G HA3 -0.182 3.780 3.960 0.004 0.000 0.246 161 G C 0.498 175.223 174.900 -0.293 0.000 0.990 161 G CA 0.445 45.451 45.100 -0.157 0.000 0.627 161 G HN 1.228 nan 8.290 nan 0.000 0.522 162 S N -0.603 114.904 115.700 -0.322 0.000 2.739 162 S HA 0.910 5.382 4.470 0.004 0.000 0.306 162 S C -0.607 173.643 174.600 -0.583 0.000 1.115 162 S CA -0.525 57.470 58.200 -0.341 0.000 0.985 162 S CB 1.272 64.425 63.200 -0.079 0.000 1.133 162 S HN 0.322 nan 8.310 nan 0.000 0.541 163 F N 0.422 120.458 119.950 0.143 0.000 2.598 163 F HA 0.638 5.167 4.527 0.003 0.000 0.327 163 F C 0.439 176.309 175.800 0.116 0.000 1.057 163 F CA -0.689 57.400 58.000 0.149 0.000 0.957 163 F CB 1.728 40.823 39.000 0.159 0.000 1.278 163 F HN 0.328 nan 8.300 nan 0.000 0.484 164 S N 1.441 117.334 115.700 0.322 0.000 2.542 164 S HA 0.664 5.136 4.470 0.004 0.000 0.293 164 S C -1.622 173.129 174.600 0.252 0.000 1.089 164 S CA -0.558 57.779 58.200 0.229 0.000 0.961 164 S CB 2.018 65.312 63.200 0.157 0.000 1.062 164 S HN 0.501 nan 8.310 nan 0.000 0.483 165 L N 2.582 123.945 121.223 0.234 0.000 2.296 165 L HA 0.701 5.044 4.340 0.004 0.000 0.286 165 L C -0.691 176.334 176.870 0.259 0.000 1.023 165 L CA 0.213 55.187 54.840 0.224 0.000 0.812 165 L CB 1.347 43.490 42.059 0.141 0.000 1.223 165 L HN 0.565 nan 8.230 nan 0.000 0.421 166 S N 4.114 119.951 115.700 0.228 0.000 2.473 166 S HA 0.791 5.263 4.470 0.004 0.000 0.307 166 S C -1.092 173.574 174.600 0.111 0.000 1.094 166 S CA -0.571 57.711 58.200 0.137 0.000 1.070 166 S CB 1.781 65.082 63.200 0.168 0.000 1.019 166 S HN 0.640 nan 8.310 nan 0.000 0.480 167 V N 3.946 123.885 119.914 0.040 0.000 2.808 167 V HA 0.585 4.707 4.120 0.004 0.000 0.308 167 V C -0.668 175.447 176.094 0.034 0.000 1.099 167 V CA -1.005 61.352 62.300 0.095 0.000 0.920 167 V CB 1.930 33.825 31.823 0.121 0.000 1.014 167 V HN 0.904 nan 8.190 nan 0.000 0.425 168 R N 3.694 124.232 120.500 0.064 0.000 2.441 168 R HA 0.547 4.890 4.340 0.004 0.000 0.284 168 R C -1.177 175.193 176.300 0.117 0.000 1.070 168 R CA -0.115 56.023 56.100 0.063 0.000 1.047 168 R CB 1.060 31.395 30.300 0.060 0.000 1.016 168 R HN 0.889 nan 8.270 nan 0.000 0.477 169 D N 2.514 122.990 120.400 0.126 0.000 2.661 169 D HA 0.225 4.867 4.640 0.004 0.000 0.228 169 D C -1.910 174.507 176.300 0.196 0.000 1.183 169 D CA -0.525 53.571 54.000 0.160 0.000 0.844 169 D CB 1.115 41.965 40.800 0.084 0.000 1.555 169 D HN 0.334 nan 8.370 nan 0.000 0.453 170 F N 1.817 121.786 119.950 0.030 0.000 2.411 170 F HA 0.447 4.976 4.527 0.003 0.000 0.352 170 F C -0.799 174.964 175.800 -0.061 0.000 1.123 170 F CA -0.462 57.509 58.000 -0.047 0.000 1.044 170 F CB 0.946 39.747 39.000 -0.332 0.000 1.135 170 F HN 0.152 nan 8.300 nan 0.000 0.461 171 D N 4.607 124.688 120.400 -0.532 0.000 2.269 171 D HA 0.168 4.811 4.640 0.004 0.000 0.244 171 D C 0.707 176.759 176.300 -0.412 0.000 0.992 171 D CA -0.571 53.236 54.000 -0.322 0.000 0.894 171 D CB 1.104 41.772 40.800 -0.220 0.000 1.248 171 D HN 0.484 nan 8.370 nan 0.000 0.468 172 Q N 1.604 121.318 119.800 -0.143 0.000 2.156 172 Q HA -0.287 4.055 4.340 0.004 0.000 0.211 172 Q C 0.328 176.262 176.000 -0.110 0.000 0.995 172 Q CA 1.915 57.680 55.803 -0.063 0.000 0.877 172 Q CB -0.527 28.203 28.738 -0.014 0.000 0.920 172 Q HN 0.547 nan 8.270 nan 0.000 0.416 173 N N -0.305 118.311 118.700 -0.140 0.000 2.564 173 N HA 0.020 4.762 4.740 0.004 0.000 0.202 173 N C 1.746 177.160 175.510 -0.161 0.000 1.052 173 N CA 0.227 53.207 53.050 -0.117 0.000 0.872 173 N CB 0.243 38.688 38.487 -0.070 0.000 1.303 173 N HN 0.190 nan 8.380 nan 0.000 0.440 174 Q N 0.745 120.430 119.800 -0.192 0.000 2.226 174 Q HA 0.071 4.413 4.340 0.004 0.000 0.204 174 Q C 1.064 176.908 176.000 -0.261 0.000 0.975 174 Q CA 1.001 56.693 55.803 -0.185 0.000 0.866 174 Q CB -0.006 28.637 28.738 -0.159 0.000 0.915 174 Q HN 0.378 nan 8.270 nan 0.000 0.440 175 G N 2.165 110.661 108.800 -0.508 0.000 2.509 175 G HA2 -0.343 3.620 3.960 0.004 0.000 0.259 175 G HA3 -0.343 3.620 3.960 0.004 0.000 0.259 175 G C -0.666 173.909 174.900 -0.542 0.000 1.169 175 G CA 0.010 44.699 45.100 -0.685 0.000 0.953 175 G HN 0.488 nan 8.290 nan 0.000 0.563 176 E N -0.444 119.675 120.200 -0.135 0.000 2.324 176 E HA 0.590 4.942 4.350 0.004 0.000 0.271 176 E C -0.190 176.396 176.600 -0.023 0.000 1.028 176 E CA -0.530 55.892 56.400 0.036 0.000 0.890 176 E CB 1.924 31.706 29.700 0.136 0.000 1.004 176 E HN 0.872 nan 8.360 nan 0.000 0.431 177 V N 3.351 123.260 119.914 -0.009 0.000 3.147 177 V HA 0.404 4.526 4.120 0.004 0.000 0.306 177 V C -1.218 174.857 176.094 -0.032 0.000 1.209 177 V CA -0.885 61.394 62.300 -0.035 0.000 1.023 177 V CB 2.684 34.465 31.823 -0.069 0.000 1.059 177 V HN 0.634 nan 8.190 nan 0.000 0.435 178 V N 3.764 123.633 119.914 -0.076 0.000 2.540 178 V HA 0.576 4.698 4.120 0.004 0.000 0.302 178 V C -0.410 175.511 176.094 -0.289 0.000 1.035 178 V CA -0.832 61.375 62.300 -0.155 0.000 0.873 178 V CB 1.985 33.710 31.823 -0.163 0.000 0.992 178 V HN 0.840 nan 8.190 nan 0.000 0.428 179 K N 3.520 123.729 120.400 -0.319 0.000 2.259 179 K HA 0.653 4.976 4.320 0.004 0.000 0.249 179 K C -1.130 175.135 176.600 -0.559 0.000 0.942 179 K CA -0.868 55.187 56.287 -0.388 0.000 0.816 179 K CB 1.593 33.959 32.500 -0.225 0.000 1.155 179 K HN 0.707 nan 8.250 nan 0.000 0.428 180 H N 1.607 120.515 119.070 -0.269 0.000 2.524 180 H HA 0.310 4.868 4.556 0.004 0.000 0.353 180 H C -1.070 174.001 175.328 -0.428 0.000 1.136 180 H CA -0.505 55.427 56.048 -0.193 0.000 1.193 180 H CB 1.203 30.906 29.762 -0.097 0.000 1.558 180 H HN 0.486 nan 8.280 nan 0.000 0.515 181 Y N 0.744 121.101 120.300 0.095 0.000 2.425 181 Y HA 0.240 4.791 4.550 0.002 0.000 0.344 181 Y C 0.321 176.254 175.900 0.056 0.000 0.969 181 Y CA -0.934 57.190 58.100 0.040 0.000 1.052 181 Y CB 1.840 40.278 38.460 -0.036 0.000 1.215 181 Y HN 0.311 nan 8.280 nan 0.000 0.451 182 K N 3.890 124.393 120.400 0.170 0.000 2.276 182 K HA 0.427 4.750 4.320 0.004 0.000 0.283 182 K C -0.810 175.860 176.600 0.116 0.000 1.044 182 K CA -0.148 56.210 56.287 0.118 0.000 0.944 182 K CB 0.945 33.486 32.500 0.068 0.000 1.012 182 K HN 0.560 nan 8.250 nan 0.000 0.472 183 I N 4.428 125.071 120.570 0.122 0.000 2.312 183 I HA 0.179 4.351 4.170 0.004 0.000 0.290 183 I C -0.102 176.056 176.117 0.068 0.000 1.008 183 I CA -0.832 60.540 61.300 0.121 0.000 1.226 183 I CB 0.978 39.093 38.000 0.191 0.000 1.371 183 I HN 0.375 nan 8.210 nan 0.000 0.468 184 R N 4.635 125.036 120.500 -0.165 0.000 2.457 184 R HA 0.337 4.679 4.340 0.004 0.000 0.284 184 R C -0.478 175.707 176.300 -0.192 0.000 1.024 184 R CA -0.614 55.295 56.100 -0.318 0.000 1.025 184 R CB 0.294 30.122 30.300 -0.786 0.000 1.063 184 R HN 0.417 nan 8.270 nan 0.000 0.493 185 N N 1.553 120.214 118.700 -0.065 0.000 2.479 185 N HA 0.281 5.023 4.740 0.004 0.000 0.285 185 N C -0.691 174.788 175.510 -0.053 0.000 1.075 185 N CA -0.370 52.652 53.050 -0.047 0.000 0.967 185 N CB 0.989 39.474 38.487 -0.004 0.000 1.137 185 N HN 0.309 nan 8.380 nan 0.000 0.472 186 L N 1.334 122.511 121.223 -0.076 0.000 2.307 186 L HA 0.257 4.599 4.340 0.004 0.000 0.282 186 L C 0.031 176.876 176.870 -0.042 0.000 1.051 186 L CA -0.942 53.904 54.840 0.009 0.000 0.804 186 L CB 0.814 42.881 42.059 0.013 0.000 1.197 186 L HN 0.271 nan 8.230 nan 0.000 0.431 187 D N 2.649 123.045 120.400 -0.007 0.000 2.487 187 D HA -0.014 4.628 4.640 0.004 0.000 0.243 187 D C 0.465 176.746 176.300 -0.031 0.000 1.154 187 D CA 0.835 54.826 54.000 -0.016 0.000 0.876 187 D CB 0.189 40.988 40.800 -0.002 0.000 1.161 187 D HN 0.547 nan 8.370 nan 0.000 0.478 188 N N 0.625 119.303 118.700 -0.037 0.000 2.829 188 N HA -0.118 4.624 4.740 0.004 0.000 0.250 188 N C 0.134 175.609 175.510 -0.058 0.000 1.090 188 N CA 0.976 54.004 53.050 -0.037 0.000 0.781 188 N CB -1.120 37.353 38.487 -0.022 0.000 1.124 188 N HN 0.815 nan 8.380 nan 0.000 0.559 189 G N -1.666 107.070 108.800 -0.107 0.000 3.226 189 G HA2 0.553 4.515 3.960 0.004 0.000 0.685 189 G HA3 0.553 4.515 3.960 0.004 0.000 0.685 189 G C -0.058 174.711 174.900 -0.218 0.000 1.207 189 G CA -0.116 44.883 45.100 -0.168 0.000 0.877 189 G HN 1.302 nan 8.290 nan 0.000 0.585 190 G N -0.265 108.257 108.800 -0.464 0.000 2.317 190 G HA2 0.634 4.596 3.960 0.004 0.000 0.445 190 G HA3 0.634 4.596 3.960 0.004 0.000 0.445 190 G C -1.106 173.441 174.900 -0.589 0.000 1.486 190 G CA -0.199 44.695 45.100 -0.344 0.000 0.991 190 G HN 1.611 nan 8.290 nan 0.000 0.660 191 F N 0.015 120.086 119.950 0.202 0.000 2.601 191 F HA 0.846 5.374 4.527 0.003 0.000 0.309 191 F C -0.147 175.846 175.800 0.322 0.000 1.089 191 F CA -0.778 57.346 58.000 0.206 0.000 0.940 191 F CB 2.482 41.610 39.000 0.214 0.000 1.273 191 F HN 0.925 nan 8.300 nan 0.000 0.450 192 Y N -0.248 120.279 120.300 0.379 0.000 2.565 192 Y HA 0.665 5.217 4.550 0.004 0.000 0.330 192 Y C -1.127 174.917 175.900 0.240 0.000 1.150 192 Y CA -1.334 56.926 58.100 0.266 0.000 1.055 192 Y CB 0.727 39.237 38.460 0.085 0.000 1.337 192 Y HN 0.504 nan 8.280 nan 0.000 0.457 193 I N 0.951 121.774 120.570 0.422 0.000 3.172 193 I HA 0.121 4.294 4.170 0.004 0.000 0.278 193 I C 0.517 176.861 176.117 0.377 0.000 1.174 193 I CA 0.520 61.977 61.300 0.261 0.000 1.445 193 I CB 0.679 38.723 38.000 0.073 0.000 1.175 193 I HN 0.601 nan 8.210 nan 0.000 0.447 194 S N 0.379 116.329 115.700 0.415 0.000 2.519 194 S HA 0.353 4.825 4.470 0.004 0.000 0.309 194 S C -1.952 172.703 174.600 0.090 0.000 1.100 194 S CA -1.599 56.761 58.200 0.266 0.000 1.059 194 S CB 1.472 64.778 63.200 0.178 0.000 1.008 194 S HN -0.187 nan 8.310 nan 0.000 0.478 195 P HA -0.179 nan 4.420 nan 0.000 0.217 195 P C 1.199 178.258 177.300 -0.403 0.000 1.148 195 P CA 1.098 63.824 63.100 -0.624 0.000 0.834 195 P CB -0.025 31.475 31.700 -0.334 0.000 0.783 196 R N -0.745 119.635 120.500 -0.200 0.000 2.285 196 R HA 0.072 4.414 4.340 0.004 0.000 0.213 196 R C 0.698 176.886 176.300 -0.187 0.000 1.068 196 R CA 0.752 56.759 56.100 -0.155 0.000 1.004 196 R CB -0.603 29.650 30.300 -0.077 0.000 0.873 196 R HN 0.243 nan 8.270 nan 0.000 0.467 197 I N 1.470 121.898 120.570 -0.236 0.000 2.627 197 I HA 0.212 4.384 4.170 0.004 0.000 0.288 197 I C -1.141 174.647 176.117 -0.549 0.000 1.202 197 I CA -0.571 60.504 61.300 -0.376 0.000 1.050 197 I CB 2.230 40.005 38.000 -0.374 0.000 1.264 197 I HN 0.239 nan 8.210 nan 0.000 0.429 198 T N 2.835 117.012 114.554 -0.628 0.000 2.940 198 T HA 0.742 5.094 4.350 0.004 0.000 0.288 198 T C -0.813 173.361 174.700 -0.877 0.000 1.045 198 T CA -0.513 61.262 62.100 -0.542 0.000 1.018 198 T CB 1.733 70.500 68.868 -0.169 0.000 1.151 198 T HN 0.294 nan 8.240 nan 0.000 0.529 199 F N 0.411 120.432 119.950 0.118 0.000 2.588 199 F HA 0.517 5.046 4.527 0.003 0.000 0.310 199 F C -1.782 174.105 175.800 0.145 0.000 1.082 199 F CA -2.457 55.610 58.000 0.112 0.000 0.929 199 F CB 2.092 41.174 39.000 0.137 0.000 1.254 199 F HN 0.345 nan 8.300 nan 0.000 0.455 200 P HA 0.158 nan 4.420 nan 0.000 0.229 200 P C 0.223 177.680 177.300 0.261 0.000 1.160 200 P CA 0.768 63.978 63.100 0.183 0.000 0.777 200 P CB 0.869 32.646 31.700 0.128 0.000 0.814 201 G N -1.134 107.910 108.800 0.407 0.000 2.623 201 G HA2 0.343 4.305 3.960 0.004 0.000 0.290 201 G HA3 0.343 4.305 3.960 0.004 0.000 0.290 201 G C 0.170 175.248 174.900 0.296 0.000 1.437 201 G CA -0.619 44.762 45.100 0.468 0.000 0.798 201 G HN -0.064 nan 8.290 nan 0.000 0.488 202 L N -0.209 121.008 121.223 -0.010 0.000 2.201 202 L HA -0.047 4.295 4.340 0.004 0.000 0.212 202 L C 2.466 179.320 176.870 -0.027 0.000 1.105 202 L CA 1.013 55.709 54.840 -0.240 0.000 0.775 202 L CB -0.381 41.438 42.059 -0.401 0.000 0.913 202 L HN 0.666 nan 8.230 nan 0.000 0.440 203 H N -0.274 118.795 119.070 -0.002 0.000 2.353 203 H HA -0.173 4.385 4.556 0.003 0.000 0.300 203 H C 2.166 177.455 175.328 -0.066 0.000 1.090 203 H CA 1.198 57.275 56.048 0.050 0.000 1.327 203 H CB 0.335 30.165 29.762 0.114 0.000 1.383 203 H HN 0.307 nan 8.280 nan 0.000 0.508 204 E N 0.947 121.190 120.200 0.071 0.000 2.077 204 E HA -0.131 4.221 4.350 0.004 0.000 0.193 204 E C 2.271 178.590 176.600 -0.469 0.000 0.989 204 E CA 0.475 56.841 56.400 -0.057 0.000 0.800 204 E CB -0.159 29.613 29.700 0.121 0.000 0.746 204 E HN 0.331 nan 8.360 nan 0.000 0.452 205 L N 0.063 120.897 121.223 -0.649 0.000 2.017 205 L HA -0.185 4.157 4.340 0.004 0.000 0.208 205 L C 2.029 178.590 176.870 -0.516 0.000 1.073 205 L CA 1.094 55.308 54.840 -1.043 0.000 0.745 205 L CB -0.098 41.690 42.059 -0.451 0.000 0.894 205 L HN 0.050 nan 8.230 nan 0.000 0.432 206 V N 0.133 119.802 119.914 -0.407 0.000 2.427 206 V HA -0.273 3.849 4.120 0.004 0.000 0.248 206 V C 2.715 178.637 176.094 -0.287 0.000 1.051 206 V CA 2.122 64.181 62.300 -0.401 0.000 1.048 206 V CB -0.794 30.675 31.823 -0.590 0.000 0.666 206 V HN 0.523 nan 8.190 nan 0.000 0.456 207 R N -0.431 119.934 120.500 -0.225 0.000 2.075 207 R HA -0.231 4.111 4.340 0.004 0.000 0.232 207 R C 2.384 178.566 176.300 -0.198 0.000 1.126 207 R CA 2.182 58.189 56.100 -0.155 0.000 0.963 207 R CB -0.428 29.821 30.300 -0.085 0.000 0.858 207 R HN 0.716 nan 8.270 nan 0.000 0.435 208 H N -0.754 118.087 119.070 -0.381 0.000 2.293 208 H HA -0.168 4.389 4.556 0.003 0.000 0.300 208 H C 1.249 176.309 175.328 -0.446 0.000 1.082 208 H CA 2.373 58.161 56.048 -0.433 0.000 1.308 208 H CB -0.205 29.159 29.762 -0.664 0.000 1.375 208 H HN 0.267 nan 8.280 nan 0.000 0.495 209 Y N -0.482 119.695 120.300 -0.205 0.000 2.561 209 Y HA -0.018 4.534 4.550 0.002 0.000 0.291 209 Y C 2.559 178.278 175.900 -0.302 0.000 1.141 209 Y CA 1.117 59.076 58.100 -0.236 0.000 1.303 209 Y CB -0.122 38.195 38.460 -0.239 0.000 1.015 209 Y HN 0.264 nan 8.280 nan 0.000 0.547 210 T N -0.550 113.884 114.554 -0.200 0.000 2.896 210 T HA -0.106 4.247 4.350 0.004 0.000 0.263 210 T C 1.728 176.335 174.700 -0.156 0.000 1.050 210 T CA 1.146 63.133 62.100 -0.188 0.000 1.140 210 T CB -0.100 68.672 68.868 -0.160 0.000 0.877 210 T HN 0.316 nan 8.240 nan 0.000 0.457 211 N N 1.275 119.853 118.700 -0.202 0.000 2.171 211 N HA 0.140 4.882 4.740 0.004 0.000 0.184 211 N C 0.438 175.826 175.510 -0.204 0.000 1.021 211 N CA 0.559 53.492 53.050 -0.194 0.000 0.854 211 N CB 0.070 38.424 38.487 -0.222 0.000 0.994 211 N HN 0.390 nan 8.380 nan 0.000 0.426 212 A N -0.651 121.998 122.820 -0.286 0.000 2.486 212 A HA 0.484 4.806 4.320 0.004 0.000 0.300 212 A C 0.868 178.391 177.584 -0.102 0.000 1.048 212 A CA -0.376 51.537 52.037 -0.208 0.000 0.696 212 A CB 0.977 19.815 19.000 -0.270 0.000 1.278 212 A HN 0.107 nan 8.150 nan 0.000 0.405 213 S N 0.888 116.579 115.700 -0.015 0.000 2.383 213 S HA -0.088 4.384 4.470 0.004 0.000 0.227 213 S C 0.713 175.420 174.600 0.177 0.000 1.026 213 S CA 1.270 59.508 58.200 0.063 0.000 0.981 213 S CB -0.440 62.775 63.200 0.025 0.000 0.818 213 S HN 1.201 nan 8.310 nan 0.000 0.472 214 D N 1.766 122.239 120.400 0.121 0.000 2.745 214 D HA -0.109 4.533 4.640 0.004 0.000 0.225 214 D C 0.946 177.393 176.300 0.245 0.000 1.212 214 D CA 1.453 55.563 54.000 0.183 0.000 0.632 214 D CB -1.501 39.441 40.800 0.237 0.000 0.994 214 D HN 0.863 nan 8.370 nan 0.000 0.407 215 G N -1.291 107.594 108.800 0.141 0.000 2.376 215 G HA2 -0.244 3.718 3.960 0.004 0.000 0.208 215 G HA3 -0.244 3.718 3.960 0.004 0.000 0.208 215 G C 0.572 175.498 174.900 0.043 0.000 1.032 215 G CA -0.035 45.130 45.100 0.107 0.000 0.641 215 G HN 0.500 nan 8.290 nan 0.000 0.503 216 L N 1.766 122.957 121.223 -0.054 0.000 2.476 216 L HA 0.205 4.547 4.340 0.004 0.000 0.264 216 L C 2.771 179.641 176.870 0.000 0.000 1.224 216 L CA -0.006 54.710 54.840 -0.206 0.000 0.821 216 L CB 0.341 42.131 42.059 -0.448 0.000 1.101 216 L HN 0.672 nan 8.230 nan 0.000 0.488 217 C N -2.067 117.292 119.300 0.097 0.000 2.432 217 C HA 0.060 4.523 4.460 0.004 0.000 0.282 217 C C 1.080 176.104 174.990 0.056 0.000 1.388 217 C CA 0.252 59.332 59.018 0.104 0.000 1.777 217 C CB -0.842 26.985 27.740 0.144 0.000 1.882 217 C HN 0.856 nan 8.230 nan 0.000 0.520 218 T N -1.214 113.353 114.554 0.022 0.000 2.733 218 T HA 0.363 4.715 4.350 0.004 0.000 0.312 218 T C -1.464 173.219 174.700 -0.027 0.000 1.590 218 T CA -0.672 61.437 62.100 0.015 0.000 1.005 218 T CB 0.952 69.848 68.868 0.047 0.000 1.528 218 T HN 0.471 nan 8.240 nan 0.000 0.496 219 R N 1.407 121.892 120.500 -0.026 0.000 2.539 219 R HA 0.496 4.838 4.340 0.004 0.000 0.275 219 R C -0.080 176.152 176.300 -0.113 0.000 1.077 219 R CA -0.526 55.537 56.100 -0.063 0.000 1.097 219 R CB 0.336 30.604 30.300 -0.054 0.000 1.018 219 R HN 0.454 nan 8.270 nan 0.000 0.483 220 L N 1.728 122.809 121.223 -0.236 0.000 2.418 220 L HA -0.005 4.337 4.340 0.004 0.000 0.274 220 L C 1.146 177.890 176.870 -0.211 0.000 1.135 220 L CA 0.235 54.804 54.840 -0.451 0.000 0.870 220 L CB 1.172 42.630 42.059 -1.003 0.000 1.154 220 L HN 0.752 nan 8.230 nan 0.000 0.462 221 S N 3.720 119.421 115.700 0.003 0.000 2.755 221 S HA 0.332 4.804 4.470 0.004 0.000 0.165 221 S C 0.616 175.381 174.600 0.273 0.000 0.723 221 S CA -0.071 58.195 58.200 0.110 0.000 0.867 221 S CB 0.469 63.732 63.200 0.105 0.000 0.740 221 S HN 0.619 nan 8.310 nan 0.000 0.568 222 R N 1.254 121.941 120.500 0.311 0.000 2.711 222 R HA 0.541 4.883 4.340 0.004 0.000 0.284 222 R C -2.850 173.554 176.300 0.173 0.000 0.968 222 R CA -2.224 54.039 56.100 0.272 0.000 0.924 222 R CB 1.316 31.693 30.300 0.127 0.000 1.162 222 R HN 0.306 nan 8.270 nan 0.000 0.465 223 P HA -0.055 nan 4.420 nan 0.000 0.269 223 P C -0.126 177.097 177.300 -0.127 0.000 1.215 223 P CA -0.459 62.421 63.100 -0.366 0.000 0.780 223 P CB 0.464 32.098 31.700 -0.111 0.000 0.898 224 C N 3.510 122.717 119.300 -0.155 0.000 2.538 224 C HA -0.006 4.456 4.460 0.004 0.000 0.408 224 C C 0.226 175.230 174.990 0.024 0.000 1.421 224 C CA 0.086 59.038 59.018 -0.110 0.000 1.642 224 C CB -1.476 26.060 27.740 -0.340 0.000 2.553 224 C HN 0.390 nan 8.230 nan 0.000 0.604 225 Q N 4.168 123.974 119.800 0.010 0.000 2.256 225 Q HA 0.459 4.802 4.340 0.004 0.000 0.254 225 Q C 0.484 176.511 176.000 0.045 0.000 0.916 225 Q CA 0.155 55.980 55.803 0.037 0.000 0.932 225 Q CB 1.741 30.488 28.738 0.014 0.000 1.207 225 Q HN 0.951 nan 8.270 nan 0.000 0.426 226 T N 0.000 114.597 114.554 0.072 0.000 3.816 226 T HA 0.000 4.352 4.350 0.004 0.000 0.228 226 T CA 0.000 62.143 62.100 0.071 0.000 1.349 226 T CB 0.000 68.954 68.868 0.143 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658