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 1gxp_1_E DATA FIRST_RESID 128 DATA SEQUENCE VEEVIEMQGL SLDPTSHRVM AGEEPLEMGP TEFKLLHFFM THPERVYSRE DATA SEQUENCE QLLNHVWGTN VYVEDRTVDV HIRRLRKALE PGGHDRMVQT VRGTGYRFST DATA SEQUENCE RF 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 128 V HA 0.000 nan 4.120 nan 0.000 0.244 128 V C 0.000 176.128 176.094 0.057 0.000 1.182 128 V CA 0.000 62.324 62.300 0.039 0.000 1.235 128 V CB 0.000 31.845 31.823 0.037 0.000 1.184 129 E N 0.459 120.693 120.200 0.055 0.000 3.711 129 E HA 0.313 4.662 4.350 -0.001 0.000 0.267 129 E C -0.194 176.435 176.600 0.048 0.000 1.198 129 E CA -0.315 56.128 56.400 0.072 0.000 1.150 129 E CB 1.148 30.899 29.700 0.085 0.000 1.297 129 E HN 0.560 nan 8.360 nan 0.000 0.399 130 E N 0.460 120.681 120.200 0.036 0.000 3.218 130 E HA 0.302 4.652 4.350 -0.001 0.000 0.265 130 E C 0.131 176.735 176.600 0.006 0.000 1.393 130 E CA -0.408 56.004 56.400 0.020 0.000 1.160 130 E CB 1.081 30.791 29.700 0.016 0.000 1.272 130 E HN 0.013 nan 8.360 nan 0.000 0.720 131 V N 1.796 121.709 119.914 -0.001 0.000 2.644 131 V HA 0.187 4.306 4.120 -0.001 0.000 0.295 131 V C 0.136 176.218 176.094 -0.020 0.000 1.053 131 V CA -0.465 61.826 62.300 -0.015 0.000 0.987 131 V CB 1.111 32.929 31.823 -0.008 0.000 1.006 131 V HN 0.333 nan 8.190 nan 0.000 0.472 132 I N 3.523 124.069 120.570 -0.041 0.000 2.390 132 I HA 0.476 4.645 4.170 -0.001 0.000 0.283 132 I C -0.055 176.048 176.117 -0.022 0.000 1.016 132 I CA -0.464 60.814 61.300 -0.036 0.000 1.151 132 I CB 1.105 39.063 38.000 -0.071 0.000 1.293 132 I HN 0.625 nan 8.210 nan 0.000 0.458 133 E N 8.066 128.269 120.200 0.005 0.000 2.171 133 E HA 0.650 5.000 4.350 -0.001 0.000 0.271 133 E C -1.419 175.215 176.600 0.056 0.000 0.916 133 E CA -0.538 55.876 56.400 0.024 0.000 0.774 133 E CB 1.952 31.666 29.700 0.022 0.000 1.128 133 E HN 0.537 nan 8.360 nan 0.000 0.403 134 M N 3.856 123.512 119.600 0.093 0.000 2.221 134 M HA 0.163 4.642 4.480 -0.001 0.000 0.259 134 M C -0.352 176.060 176.300 0.186 0.000 1.001 134 M CA -0.466 54.919 55.300 0.143 0.000 1.009 134 M CB 1.986 34.714 32.600 0.213 0.000 1.939 134 M HN 0.432 nan 8.290 nan 0.000 0.477 135 Q N 1.022 120.910 119.800 0.147 0.000 2.481 135 Q HA -0.222 4.117 4.340 -0.001 0.000 0.272 135 Q C 0.833 176.984 176.000 0.251 0.000 1.157 135 Q CA 1.656 57.558 55.803 0.166 0.000 0.935 135 Q CB -1.193 27.655 28.738 0.184 0.000 1.338 135 Q HN 1.345 nan 8.270 nan 0.000 0.494 136 G N -0.895 108.018 108.800 0.189 0.000 2.195 136 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.246 136 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.246 136 G C -0.200 174.751 174.900 0.084 0.000 0.984 136 G CA 0.250 45.461 45.100 0.184 0.000 0.633 136 G HN 0.344 nan 8.290 nan 0.000 0.525 137 L N 2.499 123.761 121.223 0.064 0.000 2.289 137 L HA 0.802 5.141 4.340 -0.001 0.000 0.285 137 L C 0.281 177.134 176.870 -0.029 0.000 1.049 137 L CA 0.044 54.808 54.840 -0.126 0.000 0.804 137 L CB 1.801 43.836 42.059 -0.040 0.000 1.195 137 L HN 0.635 nan 8.230 nan 0.000 0.428 138 S N 5.051 120.714 115.700 -0.062 0.000 2.541 138 S HA 0.687 5.156 4.470 -0.001 0.000 0.280 138 S C -0.976 173.589 174.600 -0.059 0.000 1.112 138 S CA -0.793 57.382 58.200 -0.042 0.000 0.925 138 S CB 1.549 64.735 63.200 -0.024 0.000 1.067 138 S HN 0.766 nan 8.310 nan 0.000 0.479 139 L N 2.385 123.558 121.223 -0.084 0.000 2.372 139 L HA 0.548 4.888 4.340 -0.001 0.000 0.273 139 L C -1.480 175.334 176.870 -0.093 0.000 0.989 139 L CA -0.355 54.418 54.840 -0.113 0.000 0.841 139 L CB 1.261 43.157 42.059 -0.272 0.000 1.225 139 L HN 0.828 nan 8.230 nan 0.000 0.414 140 D N 6.612 127.004 120.400 -0.014 0.000 2.396 140 D HA 0.308 4.947 4.640 -0.001 0.000 0.225 140 D C -1.954 174.366 176.300 0.033 0.000 1.121 140 D CA -2.284 51.715 54.000 -0.002 0.000 0.853 140 D CB 1.933 42.739 40.800 0.011 0.000 1.043 140 D HN 0.258 nan 8.370 nan 0.000 0.500 141 P HA -0.114 nan 4.420 nan 0.000 0.215 141 P C 1.274 178.647 177.300 0.121 0.000 1.153 141 P CA 1.257 64.410 63.100 0.088 0.000 0.853 141 P CB 0.249 31.998 31.700 0.082 0.000 0.788 142 T N -0.357 114.241 114.554 0.074 0.000 2.665 142 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 142 T C 1.838 176.569 174.700 0.051 0.000 1.035 142 T CA 2.265 64.401 62.100 0.060 0.000 1.151 142 T CB -0.983 67.907 68.868 0.036 0.000 0.862 142 T HN 0.275 nan 8.240 nan 0.000 0.438 143 S N -0.578 115.145 115.700 0.039 0.000 2.548 143 S HA 0.110 4.580 4.470 -0.001 0.000 0.215 143 S C 0.567 175.189 174.600 0.037 0.000 0.976 143 S CA 0.302 58.516 58.200 0.023 0.000 0.908 143 S CB -0.357 62.849 63.200 0.010 0.000 0.781 143 S HN 0.609 nan 8.310 nan 0.000 0.519 144 H N 1.292 120.283 119.070 -0.132 0.000 2.819 144 H HA -0.145 4.410 4.556 -0.001 0.000 0.315 144 H C -0.005 175.101 175.328 -0.370 0.000 1.242 144 H CA 1.135 56.931 56.048 -0.420 0.000 1.157 144 H CB -1.258 28.212 29.762 -0.488 0.000 1.451 144 H HN 0.765 nan 8.280 nan 0.000 0.430 145 R N -0.136 120.342 120.500 -0.037 0.000 2.771 145 R HA 0.727 5.066 4.340 -0.001 0.000 0.274 145 R C -1.641 174.736 176.300 0.128 0.000 0.987 145 R CA -0.750 55.374 56.100 0.041 0.000 0.908 145 R CB 1.782 32.088 30.300 0.010 0.000 1.213 145 R HN 0.038 nan 8.270 nan 0.000 0.468 146 V N 4.135 124.107 119.914 0.097 0.000 2.540 146 V HA 0.542 4.661 4.120 -0.001 0.000 0.302 146 V C -0.300 175.793 176.094 -0.002 0.000 1.035 146 V CA -0.667 61.658 62.300 0.042 0.000 0.873 146 V CB 1.771 33.622 31.823 0.046 0.000 0.992 146 V HN 0.747 nan 8.190 nan 0.000 0.428 147 M N 3.497 123.075 119.600 -0.036 0.000 2.327 147 M HA 0.664 5.144 4.480 -0.001 0.000 0.298 147 M C -0.452 175.784 176.300 -0.107 0.000 1.065 147 M CA -0.572 54.699 55.300 -0.050 0.000 0.916 147 M CB 2.379 34.963 32.600 -0.026 0.000 1.630 147 M HN 0.672 nan 8.290 nan 0.000 0.442 148 A N 2.755 125.507 122.820 -0.114 0.000 2.366 148 A HA 0.704 5.024 4.320 -0.001 0.000 0.322 148 A C 0.801 178.361 177.584 -0.039 0.000 1.397 148 A CA 0.483 52.421 52.037 -0.165 0.000 0.984 148 A CB -0.568 18.366 19.000 -0.110 0.000 1.149 148 A HN 1.162 nan 8.150 nan 0.000 0.540 149 G N 2.124 110.913 108.800 -0.018 0.000 2.561 149 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.289 149 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.289 149 G C 0.767 175.670 174.900 0.004 0.000 1.169 149 G CA 0.837 45.946 45.100 0.015 0.000 0.980 149 G HN 0.960 nan 8.290 nan 0.000 0.550 150 E N 1.474 121.680 120.200 0.010 0.000 2.474 150 E HA 0.261 4.611 4.350 -0.001 0.000 0.195 150 E C 0.872 177.475 176.600 0.004 0.000 1.039 150 E CA 0.936 57.340 56.400 0.006 0.000 0.881 150 E CB 0.083 29.789 29.700 0.010 0.000 0.970 150 E HN 0.555 nan 8.360 nan 0.000 0.486 151 E N 1.670 121.872 120.200 0.003 0.000 2.227 151 E HA 0.201 4.551 4.350 -0.001 0.000 0.282 151 E C -2.264 174.334 176.600 -0.004 0.000 1.015 151 E CA -2.629 53.773 56.400 0.003 0.000 0.823 151 E CB 0.893 30.599 29.700 0.009 0.000 1.081 151 E HN 0.002 nan 8.360 nan 0.000 0.396 152 P HA 0.159 nan 4.420 nan 0.000 0.276 152 P C -0.845 176.458 177.300 0.005 0.000 1.244 152 P CA -0.277 62.824 63.100 0.002 0.000 0.801 152 P CB 0.918 32.621 31.700 0.004 0.000 1.006 153 L N 1.735 122.964 121.223 0.011 0.000 2.377 153 L HA 0.314 4.654 4.340 -0.001 0.000 0.270 153 L C 0.526 177.416 176.870 0.034 0.000 0.991 153 L CA -0.930 53.921 54.840 0.019 0.000 0.851 153 L CB 1.288 43.354 42.059 0.012 0.000 1.218 153 L HN 0.212 nan 8.230 nan 0.000 0.420 154 E N 4.510 124.729 120.200 0.030 0.000 2.425 154 E HA 0.477 4.826 4.350 -0.001 0.000 0.258 154 E C -0.129 176.502 176.600 0.052 0.000 1.151 154 E CA 0.102 56.524 56.400 0.036 0.000 0.958 154 E CB 0.862 30.578 29.700 0.026 0.000 0.968 154 E HN 0.605 nan 8.360 nan 0.000 0.451 155 M N -2.544 117.092 119.600 0.060 0.000 2.738 155 M HA 0.359 4.838 4.480 -0.001 0.000 0.260 155 M C -0.174 176.176 176.300 0.082 0.000 0.899 155 M CA -0.465 54.881 55.300 0.077 0.000 0.838 155 M CB 0.467 33.125 32.600 0.098 0.000 1.755 155 M HN 0.401 nan 8.290 nan 0.000 0.584 156 G N 2.012 110.859 108.800 0.078 0.000 2.744 156 G HA2 0.450 4.409 3.960 -0.001 0.000 0.257 156 G HA3 0.450 4.409 3.960 -0.001 0.000 0.257 156 G C -1.750 173.199 174.900 0.080 0.000 1.244 156 G CA -0.530 44.610 45.100 0.067 0.000 0.916 156 G HN 0.685 nan 8.290 nan 0.000 0.564 157 P HA -0.030 nan 4.420 nan 0.000 0.222 157 P C 1.626 178.935 177.300 0.015 0.000 1.153 157 P CA 1.173 64.315 63.100 0.070 0.000 0.798 157 P CB 0.155 31.869 31.700 0.023 0.000 0.796 158 T N 0.375 114.871 114.554 -0.097 0.000 2.701 158 T HA -0.103 4.247 4.350 -0.001 0.000 0.263 158 T C 1.697 176.281 174.700 -0.193 0.000 1.040 158 T CA 1.405 63.315 62.100 -0.316 0.000 1.147 158 T CB -0.566 67.970 68.868 -0.553 0.000 0.865 158 T HN 0.098 nan 8.240 nan 0.000 0.426 159 E N 0.920 121.102 120.200 -0.031 0.000 2.049 159 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 159 E C 1.673 178.288 176.600 0.026 0.000 1.007 159 E CA 1.031 57.455 56.400 0.040 0.000 0.809 159 E CB -0.636 29.123 29.700 0.100 0.000 0.749 159 E HN 0.527 nan 8.360 nan 0.000 0.450 160 F N 1.174 121.090 119.950 -0.057 0.000 2.171 160 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 160 F C 2.083 177.839 175.800 -0.074 0.000 1.090 160 F CA 1.589 59.538 58.000 -0.085 0.000 1.293 160 F CB 0.051 38.972 39.000 -0.131 0.000 1.013 160 F HN -0.098 nan 8.300 nan 0.000 0.486 161 K N 0.275 120.669 120.400 -0.009 0.000 2.057 161 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 161 K C 2.259 178.751 176.600 -0.179 0.000 1.050 161 K CA 1.210 57.444 56.287 -0.088 0.000 0.935 161 K CB -0.340 32.084 32.500 -0.126 0.000 0.715 161 K HN 0.375 nan 8.250 nan 0.000 0.439 162 L N 0.921 122.034 121.223 -0.183 0.000 2.046 162 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 162 L C 2.243 179.075 176.870 -0.064 0.000 1.077 162 L CA 0.847 55.597 54.840 -0.150 0.000 0.747 162 L CB -0.133 41.889 42.059 -0.062 0.000 0.896 162 L HN 0.245 nan 8.230 nan 0.000 0.432 163 L N -1.261 119.916 121.223 -0.076 0.000 2.240 163 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 163 L C 2.323 179.059 176.870 -0.222 0.000 1.106 163 L CA 1.604 56.387 54.840 -0.096 0.000 0.793 163 L CB -0.662 41.300 42.059 -0.162 0.000 0.927 163 L HN 0.271 nan 8.230 nan 0.000 0.446 164 H N -1.887 116.917 119.070 -0.443 0.000 2.423 164 H HA -0.215 4.340 4.556 -0.001 0.000 0.297 164 H C 2.035 177.247 175.328 -0.193 0.000 1.075 164 H CA 1.536 57.335 56.048 -0.416 0.000 1.342 164 H CB -0.010 29.448 29.762 -0.507 0.000 1.395 164 H HN 0.473 nan 8.280 nan 0.000 0.530 165 F N 0.153 119.974 119.950 -0.215 0.000 2.060 165 F HA -0.209 4.318 4.527 -0.000 0.000 0.295 165 F C 1.689 177.389 175.800 -0.168 0.000 1.120 165 F CA 1.144 58.952 58.000 -0.320 0.000 1.205 165 F CB -0.407 38.250 39.000 -0.571 0.000 0.986 165 F HN 0.054 nan 8.300 nan 0.000 0.470 166 F N 0.835 120.602 119.950 -0.304 0.000 2.091 166 F HA -0.274 4.252 4.527 -0.002 0.000 0.299 166 F C 2.394 177.891 175.800 -0.505 0.000 1.103 166 F CA 1.703 59.474 58.000 -0.382 0.000 1.228 166 F CB -1.132 37.698 39.000 -0.282 0.000 0.984 166 F HN 0.004 nan 8.300 nan 0.000 0.477 167 M N -0.492 118.846 119.600 -0.436 0.000 2.632 167 M HA -0.094 4.385 4.480 -0.001 0.000 0.256 167 M C 1.413 177.635 176.300 -0.129 0.000 1.080 167 M CA 1.661 56.716 55.300 -0.409 0.000 1.084 167 M CB -0.654 31.709 32.600 -0.395 0.000 1.439 167 M HN 0.259 nan 8.290 nan 0.000 0.509 168 T N -5.055 109.464 114.554 -0.059 0.000 3.044 168 T HA 0.118 4.468 4.350 -0.001 0.000 0.260 168 T C 0.060 174.611 174.700 -0.248 0.000 1.019 168 T CA -0.106 61.966 62.100 -0.048 0.000 0.921 168 T CB -0.080 68.826 68.868 0.064 0.000 1.053 168 T HN 0.340 nan 8.240 nan 0.000 0.533 169 H N 1.558 120.489 119.070 -0.232 0.000 2.947 169 H HA 0.375 4.930 4.556 -0.001 0.000 0.222 169 H C -2.866 172.498 175.328 0.060 0.000 1.414 169 H CA -1.691 54.262 56.048 -0.159 0.000 1.224 169 H CB 0.639 30.102 29.762 -0.499 0.000 2.100 169 H HN 0.290 nan 8.280 nan 0.000 0.524 170 P HA 0.065 nan 4.420 nan 0.000 0.275 170 P C -0.085 177.330 177.300 0.192 0.000 1.266 170 P CA -0.027 63.247 63.100 0.290 0.000 0.793 170 P CB 0.995 32.870 31.700 0.293 0.000 1.074 171 E N -2.046 118.252 120.200 0.164 0.000 2.297 171 E HA -0.243 4.106 4.350 -0.001 0.000 0.228 171 E C 0.053 176.678 176.600 0.042 0.000 1.213 171 E CA 1.024 57.468 56.400 0.073 0.000 0.712 171 E CB -1.876 27.850 29.700 0.044 0.000 1.202 171 E HN 0.582 nan 8.360 nan 0.000 0.376 172 R N -0.206 120.324 120.500 0.049 0.000 2.523 172 R HA 0.395 4.735 4.340 -0.001 0.000 0.278 172 R C -1.091 175.096 176.300 -0.189 0.000 1.150 172 R CA -0.547 55.488 56.100 -0.108 0.000 0.987 172 R CB 1.802 32.002 30.300 -0.167 0.000 1.232 172 R HN 0.026 nan 8.270 nan 0.000 0.424 173 V N 5.884 125.686 119.914 -0.186 0.000 2.508 173 V HA 0.343 4.462 4.120 -0.001 0.000 0.281 173 V C -1.217 174.751 176.094 -0.210 0.000 1.041 173 V CA 0.315 62.566 62.300 -0.081 0.000 1.016 173 V CB 0.499 32.304 31.823 -0.031 0.000 0.984 173 V HN 0.672 nan 8.190 nan 0.000 0.478 174 Y N 4.430 124.883 120.300 0.255 0.000 2.429 174 Y HA 0.556 5.106 4.550 -0.001 0.000 0.342 174 Y C 0.700 176.719 175.900 0.199 0.000 1.004 174 Y CA -0.430 57.809 58.100 0.230 0.000 1.075 174 Y CB 2.164 40.810 38.460 0.309 0.000 1.214 174 Y HN 0.785 nan 8.280 nan 0.000 0.455 175 S N 1.584 117.461 115.700 0.295 0.000 2.652 175 S HA 0.395 4.865 4.470 -0.001 0.000 0.270 175 S C 0.912 175.633 174.600 0.201 0.000 1.243 175 S CA -0.788 57.521 58.200 0.181 0.000 0.999 175 S CB 1.501 64.767 63.200 0.110 0.000 0.973 175 S HN 0.818 nan 8.310 nan 0.000 0.544 176 R N 0.657 121.251 120.500 0.156 0.000 2.096 176 R HA -0.147 4.192 4.340 -0.001 0.000 0.240 176 R C 2.377 178.710 176.300 0.055 0.000 1.139 176 R CA 2.016 58.202 56.100 0.143 0.000 0.952 176 R CB -0.573 29.789 30.300 0.104 0.000 0.854 176 R HN 0.881 nan 8.270 nan 0.000 0.436 177 E N 0.775 120.996 120.200 0.036 0.000 2.048 177 E HA -0.287 4.062 4.350 -0.001 0.000 0.202 177 E C 2.096 178.711 176.600 0.025 0.000 1.021 177 E CA 1.861 58.262 56.400 0.002 0.000 0.825 177 E CB 0.055 29.762 29.700 0.012 0.000 0.756 177 E HN 0.382 nan 8.360 nan 0.000 0.454 178 Q N -0.130 119.727 119.800 0.095 0.000 2.181 178 Q HA -0.178 4.161 4.340 -0.001 0.000 0.205 178 Q C 2.418 178.440 176.000 0.036 0.000 0.980 178 Q CA 1.129 57.023 55.803 0.151 0.000 0.862 178 Q CB -0.120 28.768 28.738 0.249 0.000 0.905 178 Q HN 0.379 nan 8.270 nan 0.000 0.429 179 L N 0.197 121.402 121.223 -0.030 0.000 2.093 179 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 179 L C 2.280 179.120 176.870 -0.051 0.000 1.085 179 L CA 0.769 55.511 54.840 -0.163 0.000 0.755 179 L CB -0.307 41.746 42.059 -0.010 0.000 0.904 179 L HN 0.241 nan 8.230 nan 0.000 0.435 180 L N -0.464 120.727 121.223 -0.053 0.000 2.017 180 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 180 L C 2.233 179.099 176.870 -0.007 0.000 1.073 180 L CA 1.349 56.120 54.840 -0.115 0.000 0.745 180 L CB -0.568 41.300 42.059 -0.318 0.000 0.894 180 L HN 0.298 nan 8.230 nan 0.000 0.432 181 N N -0.754 117.910 118.700 -0.060 0.000 2.069 181 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 181 N C 1.807 177.198 175.510 -0.198 0.000 1.031 181 N CA 1.419 54.402 53.050 -0.112 0.000 0.852 181 N CB -0.173 38.238 38.487 -0.127 0.000 1.018 181 N HN 0.349 nan 8.380 nan 0.000 0.423 182 H N -1.477 117.397 119.070 -0.326 0.000 2.436 182 H HA 0.155 4.710 4.556 -0.001 0.000 0.294 182 H C 1.702 176.739 175.328 -0.485 0.000 1.048 182 H CA 0.773 56.520 56.048 -0.503 0.000 1.353 182 H CB 0.219 29.363 29.762 -1.030 0.000 1.414 182 H HN 0.011 nan 8.280 nan 0.000 0.536 183 V N -1.166 118.588 119.914 -0.265 0.000 2.575 183 V HA -0.090 4.030 4.120 -0.001 0.000 0.242 183 V C 1.826 177.834 176.094 -0.142 0.000 1.045 183 V CA 0.847 62.998 62.300 -0.249 0.000 1.065 183 V CB -0.075 31.590 31.823 -0.262 0.000 0.717 183 V HN 0.507 nan 8.190 nan 0.000 0.467 184 W N 0.392 121.570 121.300 -0.203 0.000 2.651 184 W HA 0.478 5.138 4.660 -0.001 0.000 0.311 184 W C 0.991 177.434 176.519 -0.126 0.000 1.114 184 W CA 1.493 58.754 57.345 -0.141 0.000 1.490 184 W CB -0.087 29.303 29.460 -0.116 0.000 1.182 184 W HN 0.370 nan 8.180 nan 0.000 0.495 185 G N -1.040 107.847 108.800 0.146 0.000 2.336 185 G HA2 0.145 4.104 3.960 -0.001 0.000 0.300 185 G HA3 0.145 4.104 3.960 -0.001 0.000 0.300 185 G C -1.091 173.797 174.900 -0.019 0.000 1.375 185 G CA -0.986 44.123 45.100 0.016 0.000 0.885 185 G HN -0.145 nan 8.290 nan 0.000 0.599 186 T N 1.413 115.932 114.554 -0.058 0.000 2.813 186 T HA 0.333 4.682 4.350 -0.001 0.000 0.297 186 T C 1.556 176.207 174.700 -0.081 0.000 1.036 186 T CA 0.807 62.859 62.100 -0.080 0.000 1.044 186 T CB 0.768 69.587 68.868 -0.082 0.000 0.993 186 T HN 1.855 nan 8.240 nan 0.000 0.535 187 N N -1.208 117.415 118.700 -0.127 0.000 2.848 187 N HA -0.287 4.452 4.740 -0.001 0.000 0.236 187 N C 0.333 175.674 175.510 -0.281 0.000 0.951 187 N CA 1.452 54.382 53.050 -0.201 0.000 1.021 187 N CB -2.247 36.156 38.487 -0.141 0.000 1.090 187 N HN 0.723 nan 8.380 nan 0.000 0.611 188 V N -1.841 117.993 119.914 -0.134 0.000 2.992 188 V HA -0.138 3.981 4.120 -0.001 0.000 0.294 188 V C 0.907 176.899 176.094 -0.170 0.000 1.254 188 V CA 0.558 62.831 62.300 -0.046 0.000 1.359 188 V CB -0.440 31.372 31.823 -0.018 0.000 0.914 188 V HN 0.190 nan 8.190 nan 0.000 0.519 189 Y N 2.837 123.104 120.300 -0.055 0.000 2.994 189 Y HA 0.514 5.064 4.550 -0.001 0.000 0.393 189 Y C 0.559 176.405 175.900 -0.091 0.000 1.118 189 Y CA -0.261 57.803 58.100 -0.061 0.000 1.906 189 Y CB -0.124 38.319 38.460 -0.028 0.000 1.925 189 Y HN 0.521 nan 8.280 nan 0.000 0.446 190 V N 1.137 120.976 119.914 -0.125 0.000 2.459 190 V HA 0.262 4.381 4.120 -0.001 0.000 0.295 190 V C 0.003 175.960 176.094 -0.228 0.000 1.029 190 V CA -1.352 60.818 62.300 -0.217 0.000 0.874 190 V CB 1.666 33.159 31.823 -0.550 0.000 0.985 190 V HN 0.425 nan 8.190 nan 0.000 0.438 191 E N 2.224 122.337 120.200 -0.145 0.000 2.280 191 E HA 0.304 4.653 4.350 -0.001 0.000 0.264 191 E C -0.205 176.323 176.600 -0.121 0.000 1.064 191 E CA -0.703 55.629 56.400 -0.115 0.000 0.900 191 E CB 1.024 30.692 29.700 -0.054 0.000 1.123 191 E HN 0.497 nan 8.360 nan 0.000 0.418 192 D N 0.940 121.291 120.400 -0.082 0.000 2.177 192 D HA -0.199 4.440 4.640 -0.001 0.000 0.189 192 D C 1.620 177.922 176.300 0.004 0.000 1.002 192 D CA 1.471 55.445 54.000 -0.043 0.000 0.845 192 D CB -0.087 40.705 40.800 -0.014 0.000 0.960 192 D HN 0.371 nan 8.370 nan 0.000 0.447 193 R N 0.215 120.726 120.500 0.019 0.000 2.355 193 R HA -0.013 4.327 4.340 -0.001 0.000 0.219 193 R C 1.906 178.237 176.300 0.051 0.000 1.107 193 R CA 0.412 56.544 56.100 0.053 0.000 1.021 193 R CB -1.396 28.929 30.300 0.041 0.000 0.852 193 R HN 0.238 nan 8.270 nan 0.000 0.475 194 T N 0.297 114.861 114.554 0.016 0.000 3.055 194 T HA 0.015 4.364 4.350 -0.001 0.000 0.265 194 T C 1.890 176.668 174.700 0.131 0.000 1.111 194 T CA 0.569 62.691 62.100 0.036 0.000 1.118 194 T CB 0.100 68.963 68.868 -0.007 0.000 0.909 194 T HN -0.024 nan 8.240 nan 0.000 0.501 195 V N 1.851 121.826 119.914 0.102 0.000 2.323 195 V HA -0.114 4.005 4.120 -0.001 0.000 0.244 195 V C 2.153 178.346 176.094 0.166 0.000 1.041 195 V CA 1.535 63.951 62.300 0.192 0.000 1.025 195 V CB -0.585 31.340 31.823 0.171 0.000 0.656 195 V HN 0.379 nan 8.190 nan 0.000 0.451 196 D N 0.356 120.859 120.400 0.172 0.000 2.203 196 D HA -0.172 4.468 4.640 -0.001 0.000 0.199 196 D C 2.001 178.334 176.300 0.055 0.000 0.997 196 D CA 1.253 55.345 54.000 0.153 0.000 0.863 196 D CB -0.407 40.513 40.800 0.200 0.000 0.928 196 D HN 0.318 nan 8.370 nan 0.000 0.458 197 V N 0.437 120.370 119.914 0.032 0.000 2.379 197 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 197 V C 2.117 178.152 176.094 -0.098 0.000 1.044 197 V CA 1.384 63.651 62.300 -0.055 0.000 1.036 197 V CB -0.370 31.382 31.823 -0.118 0.000 0.664 197 V HN 0.362 nan 8.190 nan 0.000 0.453 198 H N -0.730 118.402 119.070 0.103 0.000 2.423 198 H HA -0.006 4.550 4.556 -0.001 0.000 0.297 198 H C 2.352 177.713 175.328 0.054 0.000 1.075 198 H CA 1.315 57.430 56.048 0.112 0.000 1.342 198 H CB 0.083 29.972 29.762 0.213 0.000 1.395 198 H HN 0.262 nan 8.280 nan 0.000 0.530 199 I N 0.753 121.371 120.570 0.079 0.000 2.286 199 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 199 I C 2.654 178.763 176.117 -0.014 0.000 1.115 199 I CA 0.931 62.200 61.300 -0.050 0.000 1.392 199 I CB -0.611 37.144 38.000 -0.409 0.000 1.065 199 I HN 0.165 nan 8.210 nan 0.000 0.418 200 R N 1.207 121.703 120.500 -0.006 0.000 2.073 200 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 200 R C 2.336 178.648 176.300 0.021 0.000 1.134 200 R CA 1.323 57.427 56.100 0.006 0.000 0.952 200 R CB -0.232 30.071 30.300 0.004 0.000 0.850 200 R HN 0.374 nan 8.270 nan 0.000 0.433 201 R N 0.217 120.734 120.500 0.030 0.000 2.115 201 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 201 R C 2.254 178.594 176.300 0.068 0.000 1.111 201 R CA 0.980 57.108 56.100 0.046 0.000 0.976 201 R CB -0.392 29.942 30.300 0.057 0.000 0.870 201 R HN 0.108 nan 8.270 nan 0.000 0.445 202 L N 1.050 122.324 121.223 0.085 0.000 2.056 202 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 202 L C 2.112 179.027 176.870 0.074 0.000 1.078 202 L CA 1.652 56.549 54.840 0.095 0.000 0.749 202 L CB -0.230 41.906 42.059 0.129 0.000 0.901 202 L HN -0.077 nan 8.230 nan 0.000 0.433 203 R N -0.341 120.189 120.500 0.051 0.000 2.081 203 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 203 R C 2.360 178.678 176.300 0.029 0.000 1.131 203 R CA 1.815 57.933 56.100 0.030 0.000 0.960 203 R CB -0.318 29.986 30.300 0.007 0.000 0.856 203 R HN 0.376 nan 8.270 nan 0.000 0.436 204 K N 0.496 120.914 120.400 0.030 0.000 2.009 204 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 204 K C 1.989 178.611 176.600 0.036 0.000 1.049 204 K CA 1.686 57.990 56.287 0.028 0.000 0.929 204 K CB -0.196 32.320 32.500 0.027 0.000 0.714 204 K HN 0.173 nan 8.250 nan 0.000 0.440 205 A N 0.786 123.633 122.820 0.046 0.000 2.024 205 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 205 A C 1.823 179.438 177.584 0.051 0.000 1.164 205 A CA 1.235 53.301 52.037 0.049 0.000 0.643 205 A CB -0.404 18.631 19.000 0.059 0.000 0.806 205 A HN 0.381 nan 8.150 nan 0.000 0.451 206 L N -0.875 120.385 121.223 0.062 0.000 2.628 206 L HA 0.079 4.418 4.340 -0.001 0.000 0.229 206 L C 1.786 178.715 176.870 0.098 0.000 1.137 206 L CA -0.030 54.859 54.840 0.083 0.000 0.909 206 L CB -0.184 41.946 42.059 0.118 0.000 1.137 206 L HN 0.439 nan 8.230 nan 0.000 0.470 207 E N 1.019 121.255 120.200 0.060 0.000 2.051 207 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 207 E C -0.893 175.749 176.600 0.070 0.000 0.991 207 E CA 0.907 57.333 56.400 0.044 0.000 0.799 207 E CB -0.858 28.856 29.700 0.023 0.000 0.748 207 E HN 0.352 nan 8.360 nan 0.000 0.449 208 P HA -0.138 nan 4.420 nan 0.000 0.279 208 P C 0.213 177.593 177.300 0.133 0.000 1.334 208 P CA 1.273 64.419 63.100 0.076 0.000 0.744 208 P CB -0.366 31.364 31.700 0.050 0.000 1.173 209 G N -3.418 105.509 108.800 0.212 0.000 4.211 209 G HA2 0.294 4.254 3.960 -0.001 0.000 0.192 209 G HA3 0.294 4.254 3.960 -0.001 0.000 0.192 209 G C 0.672 175.570 174.900 -0.003 0.000 0.951 209 G CA 0.225 45.505 45.100 0.300 0.000 0.804 209 G HN 0.280 nan 8.290 nan 0.000 0.489 210 G N 0.217 109.013 108.800 -0.007 0.000 2.198 210 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 210 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 210 G C 0.514 175.211 174.900 -0.339 0.000 1.042 210 G CA 0.945 45.939 45.100 -0.176 0.000 0.791 210 G HN 0.659 nan 8.290 nan 0.000 0.502 211 H N 0.195 119.207 119.070 -0.096 0.000 2.544 211 H HA 0.101 4.657 4.556 -0.001 0.000 0.269 211 H C 2.264 177.514 175.328 -0.131 0.000 0.970 211 H CA 0.996 56.989 56.048 -0.091 0.000 1.219 211 H CB 0.238 30.011 29.762 0.018 0.000 1.421 211 H HN 0.537 nan 8.280 nan 0.000 0.555 212 D N 1.197 121.578 120.400 -0.031 0.000 2.182 212 D HA -0.202 4.437 4.640 -0.001 0.000 0.201 212 D C 1.615 177.799 176.300 -0.194 0.000 0.986 212 D CA 0.764 54.727 54.000 -0.063 0.000 0.847 212 D CB -0.381 40.389 40.800 -0.050 0.000 0.942 212 D HN 0.305 nan 8.370 nan 0.000 0.467 213 R N -0.476 119.808 120.500 -0.361 0.000 2.261 213 R HA 0.013 4.352 4.340 -0.001 0.000 0.236 213 R C 2.139 178.120 176.300 -0.531 0.000 1.141 213 R CA 1.011 56.766 56.100 -0.576 0.000 1.001 213 R CB -0.319 29.268 30.300 -1.189 0.000 0.866 213 R HN 0.314 nan 8.270 nan 0.000 0.468 214 M N -0.298 119.033 119.600 -0.449 0.000 2.514 214 M HA 0.016 4.495 4.480 -0.001 0.000 0.258 214 M C 0.086 175.962 176.300 -0.706 0.000 1.119 214 M CA 0.506 55.445 55.300 -0.602 0.000 1.111 214 M CB 0.830 32.955 32.600 -0.793 0.000 1.390 214 M HN -0.185 nan 8.290 nan 0.000 0.475 215 V N 2.070 121.781 119.914 -0.339 0.000 2.320 215 V HA 0.170 4.289 4.120 -0.001 0.000 0.265 215 V C -0.382 175.624 176.094 -0.145 0.000 1.048 215 V CA -0.244 61.920 62.300 -0.227 0.000 0.865 215 V CB 0.555 32.336 31.823 -0.070 0.000 1.043 215 V HN 0.296 nan 8.190 nan 0.000 0.474 216 Q N 2.566 122.296 119.800 -0.117 0.000 2.316 216 Q HA 0.463 4.802 4.340 -0.001 0.000 0.264 216 Q C -0.310 175.783 176.000 0.154 0.000 0.987 216 Q CA -0.537 55.267 55.803 0.002 0.000 0.852 216 Q CB 2.231 30.943 28.738 -0.044 0.000 1.287 216 Q HN 0.645 nan 8.270 nan 0.000 0.448 217 T N 1.656 116.313 114.554 0.172 0.000 2.794 217 T HA 0.253 4.602 4.350 -0.001 0.000 0.296 217 T C -0.264 174.427 174.700 -0.016 0.000 0.949 217 T CA -0.366 61.807 62.100 0.123 0.000 1.101 217 T CB 0.510 69.458 68.868 0.133 0.000 0.905 217 T HN 0.241 nan 8.240 nan 0.000 0.516 218 V N 4.817 124.668 119.914 -0.105 0.000 2.284 218 V HA 0.320 4.439 4.120 -0.001 0.000 0.274 218 V C 0.529 176.558 176.094 -0.108 0.000 1.023 218 V CA -1.023 61.232 62.300 -0.076 0.000 0.808 218 V CB 0.652 32.445 31.823 -0.049 0.000 1.035 218 V HN 0.732 nan 8.190 nan 0.000 0.445 219 R N 3.602 124.056 120.500 -0.076 0.000 2.466 219 R HA 0.087 4.427 4.340 -0.001 0.000 0.280 219 R C 1.468 177.729 176.300 -0.066 0.000 0.926 219 R CA 1.619 57.678 56.100 -0.067 0.000 1.127 219 R CB -0.199 30.078 30.300 -0.038 0.000 0.871 219 R HN 1.172 nan 8.270 nan 0.000 0.421 220 G N 2.635 111.395 108.800 -0.067 0.000 2.244 220 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.274 220 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.274 220 G C 0.516 175.384 174.900 -0.052 0.000 1.002 220 G CA 1.147 46.216 45.100 -0.052 0.000 0.740 220 G HN 0.680 nan 8.290 nan 0.000 0.516 221 T N -2.161 112.347 114.554 -0.077 0.000 3.100 221 T HA 0.532 4.881 4.350 -0.001 0.000 0.255 221 T C 1.337 175.999 174.700 -0.063 0.000 0.893 221 T CA 1.442 63.509 62.100 -0.054 0.000 0.882 221 T CB 0.964 69.808 68.868 -0.040 0.000 1.266 221 T HN 1.977 nan 8.240 nan 0.000 0.528 222 G N 0.591 109.290 108.800 -0.168 0.000 2.225 222 G HA2 0.194 4.153 3.960 -0.001 0.000 0.203 222 G HA3 0.194 4.153 3.960 -0.001 0.000 0.203 222 G C -2.086 172.575 174.900 -0.398 0.000 1.335 222 G CA -0.976 43.984 45.100 -0.234 0.000 1.183 222 G HN 0.217 nan 8.290 nan 0.000 0.488 223 Y N 0.138 120.584 120.300 0.243 0.000 2.536 223 Y HA 0.860 5.409 4.550 -0.001 0.000 0.347 223 Y C 0.567 176.655 175.900 0.315 0.000 1.000 223 Y CA -0.745 57.509 58.100 0.257 0.000 1.051 223 Y CB 2.375 41.050 38.460 0.358 0.000 1.259 223 Y HN 0.741 nan 8.280 nan 0.000 0.468 224 R N 1.612 122.282 120.500 0.282 0.000 2.771 224 R HA 0.601 4.941 4.340 -0.001 0.000 0.274 224 R C -2.319 173.900 176.300 -0.136 0.000 0.987 224 R CA -0.752 55.446 56.100 0.164 0.000 0.908 224 R CB 1.727 32.077 30.300 0.084 0.000 1.213 224 R HN 0.683 nan 8.270 nan 0.000 0.468 225 F N 1.918 121.719 119.950 -0.249 0.000 2.493 225 F HA 0.593 5.119 4.527 -0.002 0.000 0.329 225 F C -1.097 174.664 175.800 -0.065 0.000 1.126 225 F CA -0.103 57.698 58.000 -0.331 0.000 0.937 225 F CB 1.980 40.744 39.000 -0.394 0.000 1.146 225 F HN 0.466 nan 8.300 nan 0.000 0.442 226 S N 2.527 117.844 115.700 -0.638 0.000 2.550 226 S HA 0.391 4.860 4.470 -0.001 0.000 0.270 226 S C -0.173 174.272 174.600 -0.259 0.000 1.145 226 S CA -0.121 57.915 58.200 -0.274 0.000 0.852 226 S CB 1.467 64.603 63.200 -0.106 0.000 1.119 226 S HN 0.811 nan 8.310 nan 0.000 0.465 227 T N 1.154 115.656 114.554 -0.086 0.000 3.284 227 T HA 0.471 4.820 4.350 -0.001 0.000 0.249 227 T C 0.111 174.699 174.700 -0.186 0.000 0.944 227 T CA -0.368 61.710 62.100 -0.037 0.000 0.919 227 T CB -0.593 68.280 68.868 0.008 0.000 1.089 227 T HN 0.500 nan 8.240 nan 0.000 0.576 228 R N 1.009 121.408 120.500 -0.167 0.000 2.514 228 R HA 0.659 4.998 4.340 -0.001 0.000 0.296 228 R C -1.389 174.811 176.300 -0.166 0.000 1.012 228 R CA -0.787 55.126 56.100 -0.310 0.000 0.897 228 R CB 1.525 31.731 30.300 -0.156 0.000 1.184 228 R HN 0.458 nan 8.270 nan 0.000 0.440 229 F N 0.000 119.896 119.950 -0.089 0.000 2.286 229 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 229 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 229 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574