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 3ha4_1_D DATA FIRST_RESID 71 DATA SEQUENCE RRPPWPLLHQ RVVLLREGKG APEDIALMWE QTKHYYPADW LIPLELTQVL DATA SEQUENCE KYSSGKYLQT YVADPDEMRK EVLMQLLNVK YGRVSDPNGG RVNKDVEEII DATA SEQUENCE SMAVDDLENM DLNP 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.184 176.300 -0.193 0.000 0.893 71 R CA 0.000 56.075 56.100 -0.043 0.000 0.921 71 R CB 0.000 30.323 30.300 0.039 0.000 0.687 72 R N 3.611 123.882 120.500 -0.381 0.000 2.502 72 R HA 0.120 4.460 4.340 -0.000 0.000 0.292 72 R C -2.350 173.721 176.300 -0.382 0.000 0.998 72 R CA -0.785 54.788 56.100 -0.878 0.000 1.056 72 R CB 0.479 30.380 30.300 -0.665 0.000 0.939 72 R HN -0.024 nan 8.270 nan 0.000 0.411 73 P HA 0.230 nan 4.420 nan 0.000 0.280 73 P C -2.534 174.834 177.300 0.114 0.000 1.244 73 P CA -1.572 61.518 63.100 -0.017 0.000 0.784 73 P CB 0.612 32.350 31.700 0.063 0.000 0.913 74 P HA -0.065 nan 4.420 nan 0.000 0.264 74 P C 0.320 177.732 177.300 0.186 0.000 1.193 74 P CA -0.106 63.083 63.100 0.147 0.000 0.763 74 P CB 0.314 32.059 31.700 0.075 0.000 0.810 75 W N 7.521 128.835 121.300 0.024 0.000 2.342 75 W HA -0.083 4.577 4.660 -0.000 0.000 0.297 75 W C -1.218 175.203 176.519 -0.164 0.000 1.213 75 W CA 1.489 58.689 57.345 -0.243 0.000 1.251 75 W CB -2.018 27.261 29.460 -0.302 0.000 1.136 75 W HN 0.466 nan 8.180 nan 0.000 0.526 76 P HA -0.181 nan 4.420 nan 0.000 0.216 76 P C 1.897 179.103 177.300 -0.158 0.000 1.153 76 P CA 1.559 64.516 63.100 -0.239 0.000 0.848 76 P CB -0.248 31.406 31.700 -0.076 0.000 0.787 77 L N -1.203 119.972 121.223 -0.079 0.000 2.093 77 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 77 L C 2.188 179.015 176.870 -0.072 0.000 1.085 77 L CA 1.426 56.231 54.840 -0.058 0.000 0.755 77 L CB -1.350 40.698 42.059 -0.018 0.000 0.904 77 L HN -0.100 nan 8.230 nan 0.000 0.435 78 L N -1.183 119.995 121.223 -0.075 0.000 2.083 78 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 78 L C 2.586 179.379 176.870 -0.128 0.000 1.083 78 L CA 1.879 56.681 54.840 -0.064 0.000 0.752 78 L CB -0.980 41.072 42.059 -0.012 0.000 0.899 78 L HN 0.462 nan 8.230 nan 0.000 0.433 79 H N -0.776 118.075 119.070 -0.366 0.000 2.353 79 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 79 H C 2.096 177.281 175.328 -0.238 0.000 1.090 79 H CA 1.985 57.801 56.048 -0.388 0.000 1.327 79 H CB 0.195 29.557 29.762 -0.667 0.000 1.383 79 H HN 0.555 nan 8.280 nan 0.000 0.508 80 Q N 0.614 120.263 119.800 -0.253 0.000 2.124 80 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 80 Q C 2.478 178.362 176.000 -0.193 0.000 0.977 80 Q CA 1.166 56.831 55.803 -0.230 0.000 0.850 80 Q CB 0.103 28.771 28.738 -0.118 0.000 0.901 80 Q HN 0.491 nan 8.270 nan 0.000 0.429 81 R N -0.555 119.862 120.500 -0.137 0.000 2.081 81 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 81 R C 2.317 178.558 176.300 -0.099 0.000 1.131 81 R CA 1.466 57.512 56.100 -0.089 0.000 0.960 81 R CB -0.309 29.965 30.300 -0.043 0.000 0.856 81 R HN 0.165 nan 8.270 nan 0.000 0.436 82 V N 0.661 120.496 119.914 -0.132 0.000 2.358 82 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 82 V C 2.415 178.409 176.094 -0.165 0.000 1.047 82 V CA 1.444 63.674 62.300 -0.117 0.000 1.035 82 V CB -0.349 31.415 31.823 -0.098 0.000 0.658 82 V HN 0.101 nan 8.190 nan 0.000 0.452 83 V N -0.273 119.466 119.914 -0.291 0.000 2.332 83 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 83 V C 2.407 178.413 176.094 -0.147 0.000 1.055 83 V CA 1.561 63.708 62.300 -0.255 0.000 1.038 83 V CB -0.566 31.055 31.823 -0.336 0.000 0.651 83 V HN 0.390 nan 8.190 nan 0.000 0.450 84 L N -0.598 120.547 121.223 -0.131 0.000 2.261 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 84 L C 2.183 179.013 176.870 -0.066 0.000 1.114 84 L CA 1.614 56.402 54.840 -0.087 0.000 0.777 84 L CB -1.287 40.727 42.059 -0.075 0.000 0.910 84 L HN 0.332 nan 8.230 nan 0.000 0.440 85 L N -1.150 120.038 121.223 -0.059 0.000 2.127 85 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 85 L C 2.478 179.328 176.870 -0.034 0.000 1.089 85 L CA 1.192 56.016 54.840 -0.026 0.000 0.757 85 L CB -0.273 41.785 42.059 -0.000 0.000 0.899 85 L HN 0.228 nan 8.230 nan 0.000 0.434 86 R N -0.876 119.590 120.500 -0.055 0.000 2.254 86 R HA -0.009 4.331 4.340 -0.000 0.000 0.195 86 R C 1.392 177.647 176.300 -0.075 0.000 0.957 86 R CA 0.377 56.433 56.100 -0.074 0.000 1.024 86 R CB 0.299 30.564 30.300 -0.059 0.000 0.952 86 R HN 0.218 nan 8.270 nan 0.000 0.484 87 E N -0.136 120.025 120.200 -0.066 0.000 2.498 87 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 87 E C 0.857 177.426 176.600 -0.051 0.000 1.013 87 E CA 0.054 56.418 56.400 -0.060 0.000 0.927 87 E CB 0.638 30.301 29.700 -0.061 0.000 1.012 87 E HN 0.253 nan 8.360 nan 0.000 0.482 88 G N 1.348 110.119 108.800 -0.049 0.000 2.590 88 G HA2 0.012 3.972 3.960 -0.000 0.000 0.276 88 G HA3 0.012 3.972 3.960 -0.000 0.000 0.276 88 G C 0.704 175.585 174.900 -0.033 0.000 1.337 88 G CA -0.130 44.946 45.100 -0.039 0.000 1.030 88 G HN 0.024 nan 8.290 nan 0.000 0.534 89 K N -1.171 119.215 120.400 -0.023 0.000 2.424 89 K HA 0.266 4.586 4.320 -0.000 0.000 0.198 89 K C 1.369 177.969 176.600 -0.000 0.000 1.190 89 K CA 0.511 56.790 56.287 -0.014 0.000 0.935 89 K CB 1.132 33.625 32.500 -0.012 0.000 1.087 89 K HN 0.516 nan 8.250 nan 0.000 0.524 90 G N 0.831 109.631 108.800 -0.000 0.000 3.259 90 G HA2 0.534 4.494 3.960 -0.000 0.000 0.193 90 G HA3 0.534 4.494 3.960 -0.000 0.000 0.193 90 G C -1.132 173.764 174.900 -0.007 0.000 1.457 90 G CA -0.140 44.971 45.100 0.018 0.000 0.771 90 G HN 0.165 nan 8.290 nan 0.000 0.765 91 A N 1.834 124.631 122.820 -0.039 0.000 2.440 91 A HA 0.625 4.945 4.320 -0.000 0.000 0.251 91 A C -1.774 175.670 177.584 -0.234 0.000 1.089 91 A CA -0.713 51.204 52.037 -0.201 0.000 0.779 91 A CB -0.273 18.702 19.000 -0.042 0.000 1.022 91 A HN 0.388 nan 8.150 nan 0.000 0.492 92 P HA 0.232 nan 4.420 nan 0.000 0.277 92 P C -0.492 176.713 177.300 -0.160 0.000 1.240 92 P CA -0.349 62.602 63.100 -0.249 0.000 0.798 92 P CB 0.728 32.239 31.700 -0.315 0.000 0.979 93 E N 0.621 120.775 120.200 -0.076 0.000 2.391 93 E HA 0.055 4.405 4.350 -0.000 0.000 0.255 93 E C -0.029 176.565 176.600 -0.010 0.000 1.187 93 E CA -0.353 56.029 56.400 -0.031 0.000 0.941 93 E CB 0.200 29.891 29.700 -0.016 0.000 1.010 93 E HN 0.428 nan 8.360 nan 0.000 0.458 94 D N 0.846 121.258 120.400 0.019 0.000 2.451 94 D HA -0.044 4.596 4.640 -0.000 0.000 0.254 94 D C 0.954 177.288 176.300 0.057 0.000 1.204 94 D CA 0.217 54.243 54.000 0.043 0.000 0.896 94 D CB 0.232 41.062 40.800 0.049 0.000 1.136 94 D HN 0.356 nan 8.370 nan 0.000 0.499 95 I N 3.165 123.774 120.570 0.065 0.000 2.315 95 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 95 I C 2.270 178.481 176.117 0.156 0.000 1.117 95 I CA 0.872 62.229 61.300 0.094 0.000 1.404 95 I CB -0.197 37.850 38.000 0.079 0.000 1.071 95 I HN 0.448 nan 8.210 nan 0.000 0.419 96 A N 0.951 123.859 122.820 0.147 0.000 1.933 96 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 96 A C 2.399 180.083 177.584 0.167 0.000 1.175 96 A CA 1.163 53.311 52.037 0.186 0.000 0.628 96 A CB -0.709 18.372 19.000 0.135 0.000 0.814 96 A HN 0.408 nan 8.150 nan 0.000 0.444 97 L N -0.871 120.423 121.223 0.118 0.000 1.994 97 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 97 L C 2.720 179.666 176.870 0.126 0.000 1.071 97 L CA 2.127 57.024 54.840 0.095 0.000 0.745 97 L CB -0.378 41.724 42.059 0.072 0.000 0.892 97 L HN 0.470 nan 8.230 nan 0.000 0.431 98 M N -1.539 118.153 119.600 0.153 0.000 2.108 98 M HA -0.319 4.161 4.480 -0.000 0.000 0.261 98 M C 2.183 178.643 176.300 0.267 0.000 1.066 98 M CA 2.258 57.667 55.300 0.180 0.000 1.107 98 M CB -0.698 31.995 32.600 0.155 0.000 1.356 98 M HN 0.518 nan 8.290 nan 0.000 0.406 99 W N 1.332 122.682 121.300 0.083 0.000 2.409 99 W HA -0.198 4.462 4.660 -0.000 0.000 0.299 99 W C 1.898 178.483 176.519 0.110 0.000 1.203 99 W CA 1.280 58.681 57.345 0.092 0.000 1.298 99 W CB -0.053 29.450 29.460 0.072 0.000 1.127 99 W HN 0.179 nan 8.180 nan 0.000 0.528 100 E N 0.852 120.980 120.200 -0.121 0.000 2.085 100 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 100 E C 2.174 178.694 176.600 -0.133 0.000 0.994 100 E CA 2.078 58.345 56.400 -0.222 0.000 0.801 100 E CB -0.688 28.974 29.700 -0.063 0.000 0.743 100 E HN 0.423 nan 8.360 nan 0.000 0.453 101 Q N -0.974 118.851 119.800 0.042 0.000 2.167 101 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 101 Q C 2.210 178.389 176.000 0.297 0.000 0.970 101 Q CA 1.775 57.715 55.803 0.228 0.000 0.855 101 Q CB -0.185 28.731 28.738 0.296 0.000 0.911 101 Q HN 0.436 nan 8.270 nan 0.000 0.438 102 T N -0.812 113.846 114.554 0.174 0.000 2.896 102 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 102 T C 1.653 176.347 174.700 -0.010 0.000 1.050 102 T CA 0.905 63.151 62.100 0.244 0.000 1.140 102 T CB 0.066 69.119 68.868 0.308 0.000 0.877 102 T HN 0.066 nan 8.240 nan 0.000 0.457 103 K N -0.282 119.875 120.400 -0.405 0.000 2.097 103 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 103 K C 2.439 178.919 176.600 -0.200 0.000 1.049 103 K CA 1.450 57.483 56.287 -0.423 0.000 0.933 103 K CB -0.265 31.843 32.500 -0.653 0.000 0.717 103 K HN 0.540 nan 8.250 nan 0.000 0.442 104 H N -1.052 117.846 119.070 -0.285 0.000 2.276 104 H HA -0.055 4.501 4.556 -0.000 0.000 0.307 104 H C 1.546 176.618 175.328 -0.428 0.000 1.061 104 H CA 1.701 57.512 56.048 -0.396 0.000 1.336 104 H CB 0.220 29.638 29.762 -0.574 0.000 1.396 104 H HN 0.167 nan 8.280 nan 0.000 0.503 105 Y N -0.856 119.394 120.300 -0.083 0.000 2.420 105 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 105 Y C 0.499 175.992 175.900 -0.679 0.000 1.119 105 Y CA 0.556 58.430 58.100 -0.376 0.000 1.229 105 Y CB 0.213 38.458 38.460 -0.360 0.000 1.026 105 Y HN 0.196 nan 8.280 nan 0.000 0.554 106 Y N -1.100 119.247 120.300 0.079 0.000 2.517 106 Y HA 0.334 4.884 4.550 -0.000 0.000 0.330 106 Y C -1.989 173.904 175.900 -0.011 0.000 0.917 106 Y CA -2.728 55.381 58.100 0.016 0.000 1.131 106 Y CB 0.273 38.781 38.460 0.080 0.000 1.175 106 Y HN -0.024 nan 8.280 nan 0.000 0.620 107 P HA -0.161 nan 4.420 nan 0.000 0.221 107 P C 1.218 178.557 177.300 0.065 0.000 1.145 107 P CA 1.625 64.728 63.100 0.004 0.000 0.795 107 P CB 0.438 32.101 31.700 -0.062 0.000 0.775 108 A N -1.484 121.376 122.820 0.068 0.000 2.390 108 A HA 0.116 4.436 4.320 -0.000 0.000 0.232 108 A C 0.682 178.342 177.584 0.127 0.000 1.233 108 A CA -0.070 52.021 52.037 0.090 0.000 0.907 108 A CB -0.643 18.387 19.000 0.050 0.000 0.967 108 A HN 0.053 nan 8.150 nan 0.000 0.512 109 D N -0.117 120.352 120.400 0.115 0.000 2.414 109 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 109 D C 1.091 177.482 176.300 0.153 0.000 1.129 109 D CA -0.098 53.926 54.000 0.040 0.000 0.885 109 D CB 0.332 41.187 40.800 0.091 0.000 1.198 109 D HN 0.508 nan 8.370 nan 0.000 0.437 110 W N 3.552 124.946 121.300 0.157 0.000 2.915 110 W HA 0.091 4.751 4.660 -0.000 0.000 0.276 110 W C 1.103 177.720 176.519 0.162 0.000 1.215 110 W CA -0.401 57.027 57.345 0.139 0.000 1.514 110 W CB -0.782 28.727 29.460 0.082 0.000 1.017 110 W HN 0.340 nan 8.180 nan 0.000 0.598 111 L N 2.046 123.024 121.223 -0.409 0.000 2.027 111 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 111 L C 2.436 179.321 176.870 0.024 0.000 1.074 111 L CA 2.051 56.705 54.840 -0.309 0.000 0.745 111 L CB -0.773 40.904 42.059 -0.636 0.000 0.898 111 L HN -0.177 nan 8.230 nan 0.000 0.433 112 I N -0.398 120.225 120.570 0.087 0.000 2.226 112 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 112 I C -0.420 175.801 176.117 0.173 0.000 1.100 112 I CA 1.020 62.414 61.300 0.158 0.000 1.374 112 I CB -1.415 36.694 38.000 0.182 0.000 1.057 112 I HN 0.246 nan 8.210 nan 0.000 0.413 113 P HA -0.207 nan 4.420 nan 0.000 0.216 113 P C 1.850 179.208 177.300 0.098 0.000 1.157 113 P CA 1.407 64.600 63.100 0.155 0.000 0.880 113 P CB 0.015 31.860 31.700 0.242 0.000 0.791 114 L N -0.529 120.794 121.223 0.167 0.000 2.042 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 114 L C 2.389 179.315 176.870 0.094 0.000 1.076 114 L CA 1.892 56.822 54.840 0.150 0.000 0.749 114 L CB -1.297 40.909 42.059 0.245 0.000 0.893 114 L HN -0.040 nan 8.230 nan 0.000 0.432 115 E N -0.863 119.393 120.200 0.094 0.000 2.072 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 115 E C 2.210 178.815 176.600 0.008 0.000 0.985 115 E CA 0.862 57.292 56.400 0.051 0.000 0.801 115 E CB -0.321 29.391 29.700 0.020 0.000 0.750 115 E HN 0.246 nan 8.360 nan 0.000 0.452 116 L N 0.924 122.142 121.223 -0.009 0.000 2.131 116 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 116 L C 2.166 178.985 176.870 -0.085 0.000 1.092 116 L CA 1.613 56.415 54.840 -0.064 0.000 0.759 116 L CB -0.795 41.178 42.059 -0.142 0.000 0.903 116 L HN 0.064 nan 8.230 nan 0.000 0.435 117 T N -1.132 113.382 114.554 -0.067 0.000 2.746 117 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 117 T C 1.808 176.457 174.700 -0.084 0.000 1.039 117 T CA 1.244 63.297 62.100 -0.079 0.000 1.142 117 T CB -0.108 68.732 68.868 -0.046 0.000 0.866 117 T HN 0.324 nan 8.240 nan 0.000 0.444 118 Q N 0.761 120.544 119.800 -0.028 0.000 2.050 118 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 118 Q C 2.683 178.695 176.000 0.021 0.000 0.980 118 Q CA 0.953 56.767 55.803 0.018 0.000 0.840 118 Q CB -1.209 27.604 28.738 0.125 0.000 0.898 118 Q HN 0.416 nan 8.270 nan 0.000 0.424 119 V N 1.288 121.207 119.914 0.009 0.000 2.287 119 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 119 V C 2.452 178.543 176.094 -0.005 0.000 1.053 119 V CA 1.626 63.935 62.300 0.014 0.000 1.027 119 V CB -0.711 31.119 31.823 0.011 0.000 0.646 119 V HN 0.251 nan 8.190 nan 0.000 0.447 120 L N -0.490 120.702 121.223 -0.051 0.000 2.093 120 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 120 L C 2.593 179.393 176.870 -0.116 0.000 1.085 120 L CA 1.748 56.550 54.840 -0.063 0.000 0.755 120 L CB -0.557 41.445 42.059 -0.094 0.000 0.904 120 L HN 0.294 nan 8.230 nan 0.000 0.435 121 K N -0.507 119.754 120.400 -0.232 0.000 2.097 121 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 121 K C 1.432 177.741 176.600 -0.485 0.000 1.049 121 K CA 1.628 57.642 56.287 -0.455 0.000 0.933 121 K CB 0.073 32.115 32.500 -0.764 0.000 0.717 121 K HN 0.221 nan 8.250 nan 0.000 0.442 122 Y N -0.511 119.768 120.300 -0.036 0.000 2.453 122 Y HA 0.303 4.853 4.550 -0.000 0.000 0.247 122 Y C 0.378 176.228 175.900 -0.084 0.000 1.124 122 Y CA -0.512 57.556 58.100 -0.054 0.000 1.243 122 Y CB 0.702 39.125 38.460 -0.061 0.000 1.213 122 Y HN -0.178 nan 8.280 nan 0.000 0.523 123 S N 0.681 116.395 115.700 0.024 0.000 2.584 123 S HA 0.289 4.759 4.470 -0.000 0.000 0.273 123 S C 0.443 175.065 174.600 0.037 0.000 1.311 123 S CA -0.676 57.493 58.200 -0.052 0.000 1.034 123 S CB 0.743 63.945 63.200 0.002 0.000 0.939 123 S HN 0.360 nan 8.310 nan 0.000 0.513 124 S N 1.784 117.516 115.700 0.054 0.000 2.593 124 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 124 S C 1.569 176.250 174.600 0.135 0.000 1.334 124 S CA -0.359 57.897 58.200 0.092 0.000 1.015 124 S CB 0.624 63.881 63.200 0.095 0.000 0.912 124 S HN 0.807 nan 8.310 nan 0.000 0.541 125 G N 1.463 110.315 108.800 0.086 0.000 2.476 125 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 125 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 125 G C 1.253 176.205 174.900 0.086 0.000 1.164 125 G CA 1.216 46.360 45.100 0.073 0.000 0.768 125 G HN 0.861 nan 8.290 nan 0.000 0.560 126 K N -0.583 119.869 120.400 0.087 0.000 2.009 126 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 126 K C 2.224 178.882 176.600 0.097 0.000 1.049 126 K CA 1.578 57.906 56.287 0.068 0.000 0.929 126 K CB -0.513 32.025 32.500 0.063 0.000 0.714 126 K HN 0.373 nan 8.250 nan 0.000 0.440 127 Y N 0.986 121.322 120.300 0.061 0.000 2.081 127 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 127 Y C 1.877 177.887 175.900 0.183 0.000 1.163 127 Y CA 1.598 59.787 58.100 0.148 0.000 1.135 127 Y CB -0.352 38.198 38.460 0.150 0.000 0.970 127 Y HN 0.073 nan 8.280 nan 0.000 0.498 128 L N 0.643 122.033 121.223 0.277 0.000 2.012 128 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 128 L C 2.519 179.400 176.870 0.018 0.000 1.073 128 L CA 2.144 57.075 54.840 0.153 0.000 0.748 128 L CB -1.506 40.649 42.059 0.161 0.000 0.891 128 L HN 0.409 nan 8.230 nan 0.000 0.431 129 Q N -1.323 118.476 119.800 -0.001 0.000 2.230 129 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 129 Q C 1.965 177.890 176.000 -0.126 0.000 0.963 129 Q CA 1.820 57.597 55.803 -0.042 0.000 0.866 129 Q CB -0.163 28.559 28.738 -0.026 0.000 0.931 129 Q HN 0.444 nan 8.270 nan 0.000 0.452 130 T N -0.596 113.819 114.554 -0.232 0.000 2.867 130 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 130 T C 0.290 174.609 174.700 -0.636 0.000 1.057 130 T CA 1.327 63.132 62.100 -0.492 0.000 1.136 130 T CB -0.149 68.279 68.868 -0.734 0.000 0.874 130 T HN 0.372 nan 8.240 nan 0.000 0.466 131 Y N -0.267 119.910 120.300 -0.206 0.000 2.500 131 Y HA 0.459 5.009 4.550 -0.000 0.000 0.246 131 Y C 0.068 175.904 175.900 -0.107 0.000 1.146 131 Y CA -0.660 57.325 58.100 -0.191 0.000 1.230 131 Y CB 0.902 39.165 38.460 -0.328 0.000 1.214 131 Y HN -0.115 nan 8.280 nan 0.000 0.526 132 V N 0.230 120.158 119.914 0.022 0.000 2.447 132 V HA 0.468 4.588 4.120 -0.000 0.000 0.292 132 V C 0.886 176.987 176.094 0.010 0.000 1.021 132 V CA -0.614 61.706 62.300 0.034 0.000 0.850 132 V CB 1.045 32.894 31.823 0.044 0.000 1.005 132 V HN 0.253 nan 8.190 nan 0.000 0.426 133 A N 3.174 126.004 122.820 0.016 0.000 1.896 133 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 133 A C 1.177 178.767 177.584 0.011 0.000 1.206 133 A CA 2.556 54.597 52.037 0.008 0.000 0.647 133 A CB -0.149 18.862 19.000 0.019 0.000 0.828 133 A HN 0.804 nan 8.150 nan 0.000 0.455 134 D N -2.530 117.885 120.400 0.026 0.000 2.400 134 D HA 0.380 5.020 4.640 -0.000 0.000 0.272 134 D C -2.237 174.078 176.300 0.025 0.000 1.220 134 D CA -1.995 52.020 54.000 0.025 0.000 0.897 134 D CB 1.049 41.869 40.800 0.033 0.000 1.134 134 D HN -0.015 nan 8.370 nan 0.000 0.507 135 P HA -0.103 nan 4.420 nan 0.000 0.216 135 P C 0.892 178.190 177.300 -0.004 0.000 1.150 135 P CA 0.934 64.038 63.100 0.008 0.000 0.837 135 P CB 0.498 32.205 31.700 0.012 0.000 0.786 136 D N -1.105 119.297 120.400 0.004 0.000 2.224 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 136 D C 1.953 178.258 176.300 0.008 0.000 0.965 136 D CA 0.690 54.690 54.000 0.000 0.000 0.852 136 D CB -0.264 40.539 40.800 0.005 0.000 0.947 136 D HN 0.157 nan 8.370 nan 0.000 0.494 137 E N -0.301 119.913 120.200 0.024 0.000 2.107 137 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 137 E C 2.029 178.665 176.600 0.060 0.000 0.982 137 E CA 0.417 56.846 56.400 0.048 0.000 0.809 137 E CB -0.113 29.624 29.700 0.061 0.000 0.756 137 E HN 0.327 nan 8.360 nan 0.000 0.459 138 M N 0.885 120.505 119.600 0.033 0.000 2.080 138 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 138 M C 2.535 178.744 176.300 -0.152 0.000 1.068 138 M CA 1.666 56.941 55.300 -0.042 0.000 1.109 138 M CB -0.176 32.363 32.600 -0.102 0.000 1.342 138 M HN -0.045 nan 8.290 nan 0.000 0.405 139 R N 0.446 120.882 120.500 -0.107 0.000 2.091 139 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 139 R C 1.920 178.185 176.300 -0.058 0.000 1.136 139 R CA 2.118 58.153 56.100 -0.109 0.000 0.959 139 R CB -0.230 30.030 30.300 -0.067 0.000 0.856 139 R HN 0.425 nan 8.270 nan 0.000 0.437 140 K N 0.127 120.525 120.400 -0.005 0.000 2.097 140 K HA -0.113 4.206 4.320 -0.000 0.000 0.205 140 K C 2.066 178.714 176.600 0.080 0.000 1.050 140 K CA 1.639 57.947 56.287 0.034 0.000 0.938 140 K CB 0.019 32.545 32.500 0.044 0.000 0.718 140 K HN 0.345 nan 8.250 nan 0.000 0.442 141 E N 0.264 120.541 120.200 0.127 0.000 2.072 141 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 141 E C 1.993 178.793 176.600 0.333 0.000 0.985 141 E CA 1.047 57.617 56.400 0.283 0.000 0.801 141 E CB 0.078 30.076 29.700 0.496 0.000 0.750 141 E HN 0.017 nan 8.360 nan 0.000 0.452 142 V N 1.556 121.495 119.914 0.042 0.000 2.295 142 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 142 V C 2.322 178.447 176.094 0.051 0.000 1.049 142 V CA 1.462 63.685 62.300 -0.128 0.000 1.024 142 V CB -0.424 31.104 31.823 -0.493 0.000 0.648 142 V HN 0.255 nan 8.190 nan 0.000 0.447 143 L N -0.510 120.729 121.223 0.027 0.000 2.013 143 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 143 L C 2.289 179.218 176.870 0.099 0.000 1.073 143 L CA 2.360 57.231 54.840 0.052 0.000 0.753 143 L CB -0.726 41.353 42.059 0.034 0.000 0.890 143 L HN 0.248 nan 8.230 nan 0.000 0.432 144 M N -0.438 119.236 119.600 0.124 0.000 2.080 144 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 144 M C 2.402 178.799 176.300 0.162 0.000 1.068 144 M CA 2.171 57.553 55.300 0.137 0.000 1.109 144 M CB -0.733 31.952 32.600 0.142 0.000 1.342 144 M HN 0.578 nan 8.290 nan 0.000 0.405 145 Q N -0.539 119.392 119.800 0.219 0.000 2.050 145 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 145 Q C 1.987 178.104 176.000 0.194 0.000 0.980 145 Q CA 1.638 57.580 55.803 0.231 0.000 0.840 145 Q CB -0.226 28.727 28.738 0.358 0.000 0.898 145 Q HN 0.550 nan 8.270 nan 0.000 0.424 146 L N 0.022 121.353 121.223 0.180 0.000 2.083 146 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 146 L C 2.281 179.204 176.870 0.087 0.000 1.083 146 L CA 0.424 55.347 54.840 0.139 0.000 0.752 146 L CB -0.405 41.723 42.059 0.114 0.000 0.899 146 L HN 0.323 nan 8.230 nan 0.000 0.433 147 L N -0.033 121.253 121.223 0.106 0.000 2.046 147 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 147 L C 2.333 179.311 176.870 0.181 0.000 1.077 147 L CA 1.644 56.565 54.840 0.136 0.000 0.747 147 L CB -1.242 40.914 42.059 0.162 0.000 0.896 147 L HN 0.292 nan 8.230 nan 0.000 0.432 148 N N -0.814 117.981 118.700 0.159 0.000 2.120 148 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 148 N C 1.903 177.491 175.510 0.130 0.000 1.024 148 N CA 1.285 54.428 53.050 0.154 0.000 0.852 148 N CB -0.303 38.260 38.487 0.126 0.000 1.003 148 N HN 0.168 nan 8.380 nan 0.000 0.424 149 V N 1.247 121.228 119.914 0.110 0.000 2.591 149 V HA -0.098 4.022 4.120 -0.000 0.000 0.249 149 V C 2.330 178.427 176.094 0.005 0.000 1.053 149 V CA 1.043 63.404 62.300 0.101 0.000 1.068 149 V CB -0.370 31.561 31.823 0.180 0.000 0.689 149 V HN 0.322 nan 8.190 nan 0.000 0.462 150 K N -0.400 119.938 120.400 -0.104 0.000 2.152 150 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 150 K C 1.262 177.593 176.600 -0.448 0.000 1.048 150 K CA 1.733 57.809 56.287 -0.352 0.000 0.933 150 K CB -0.057 32.100 32.500 -0.572 0.000 0.721 150 K HN 0.551 nan 8.250 nan 0.000 0.447 151 Y N -0.406 119.908 120.300 0.023 0.000 2.636 151 Y HA 0.273 4.823 4.550 -0.000 0.000 0.260 151 Y C 0.885 176.796 175.900 0.019 0.000 1.177 151 Y CA -0.077 58.033 58.100 0.016 0.000 1.209 151 Y CB 0.884 39.353 38.460 0.016 0.000 1.166 151 Y HN 0.222 nan 8.280 nan 0.000 0.531 152 G N 0.919 109.788 108.800 0.115 0.000 2.283 152 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 152 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 152 G C 1.331 176.283 174.900 0.088 0.000 1.029 152 G CA 0.660 45.812 45.100 0.086 0.000 0.840 152 G HN 0.468 nan 8.290 nan 0.000 0.505 153 R N -1.101 119.462 120.500 0.106 0.000 2.115 153 R HA 0.137 4.477 4.340 -0.000 0.000 0.226 153 R C 1.393 177.726 176.300 0.055 0.000 1.100 153 R CA 1.243 57.392 56.100 0.082 0.000 0.980 153 R CB 0.205 30.562 30.300 0.095 0.000 0.875 153 R HN 0.695 nan 8.270 nan 0.000 0.445 154 V N 2.071 122.018 119.914 0.056 0.000 2.334 154 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 154 V C -0.437 175.672 176.094 0.025 0.000 1.016 154 V CA -0.688 61.632 62.300 0.033 0.000 0.832 154 V CB 1.535 33.378 31.823 0.033 0.000 0.999 154 V HN 0.210 nan 8.190 nan 0.000 0.439 155 S N 3.835 119.540 115.700 0.009 0.000 2.409 155 S HA 0.612 5.082 4.470 -0.000 0.000 0.308 155 S C -0.568 174.022 174.600 -0.016 0.000 1.080 155 S CA -0.490 57.711 58.200 0.002 0.000 1.081 155 S CB 0.511 63.711 63.200 0.000 0.000 1.009 155 S HN 0.950 nan 8.310 nan 0.000 0.502 156 D N 2.134 122.523 120.400 -0.019 0.000 2.927 156 D HA 0.464 5.104 4.640 -0.000 0.000 0.219 156 D C -2.308 173.963 176.300 -0.049 0.000 1.248 156 D CA -1.509 52.464 54.000 -0.044 0.000 0.861 156 D CB 1.746 42.512 40.800 -0.056 0.000 1.677 156 D HN 0.205 nan 8.370 nan 0.000 0.511 157 P HA 0.127 nan 4.420 nan 0.000 0.231 157 P C -0.584 176.651 177.300 -0.108 0.000 1.168 157 P CA 0.216 63.275 63.100 -0.069 0.000 0.779 157 P CB 0.174 31.837 31.700 -0.062 0.000 0.844 158 N N -0.171 118.452 118.700 -0.129 0.000 2.463 158 N HA 0.450 5.190 4.740 -0.000 0.000 0.270 158 N C 0.655 175.990 175.510 -0.292 0.000 1.205 158 N CA 0.582 53.527 53.050 -0.175 0.000 0.974 158 N CB 0.174 38.568 38.487 -0.154 0.000 1.197 158 N HN 0.079 nan 8.380 nan 0.000 0.504 159 G N -1.015 107.326 108.800 -0.765 0.000 2.804 159 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.230 159 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.230 159 G C 0.317 174.722 174.900 -0.826 0.000 1.386 159 G CA -0.575 43.730 45.100 -1.324 0.000 0.875 159 G HN 0.783 nan 8.290 nan 0.000 0.557 160 G N -0.664 107.730 108.800 -0.676 0.000 2.716 160 G HA2 0.535 4.495 3.960 -0.000 0.000 0.251 160 G HA3 0.535 4.495 3.960 -0.000 0.000 0.251 160 G C 0.285 175.282 174.900 0.162 0.000 1.224 160 G CA 0.194 45.146 45.100 -0.247 0.000 0.891 160 G HN 0.739 nan 8.290 nan 0.000 0.561 161 R N -1.670 119.080 120.500 0.416 0.000 2.875 161 R HA 0.698 5.038 4.340 -0.000 0.000 0.251 161 R C -0.229 176.297 176.300 0.377 0.000 1.123 161 R CA -1.118 55.184 56.100 0.336 0.000 1.064 161 R CB 0.912 31.304 30.300 0.153 0.000 1.205 161 R HN 0.717 nan 8.270 nan 0.000 0.503 162 V N 0.269 120.254 119.914 0.117 0.000 2.914 162 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 162 V C -1.212 174.837 176.094 -0.075 0.000 1.084 162 V CA -0.590 61.652 62.300 -0.096 0.000 0.963 162 V CB 2.121 33.820 31.823 -0.208 0.000 1.025 162 V HN 1.015 nan 8.190 nan 0.000 0.432 163 N N 2.499 121.123 118.700 -0.127 0.000 3.157 163 N HA 0.452 5.192 4.740 -0.000 0.000 0.291 163 N C 0.288 175.727 175.510 -0.118 0.000 1.515 163 N CA -0.582 52.416 53.050 -0.087 0.000 0.807 163 N CB 0.993 39.447 38.487 -0.056 0.000 1.672 163 N HN 0.530 nan 8.380 nan 0.000 0.592 164 K N -0.698 119.651 120.400 -0.084 0.000 2.059 164 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 164 K C 0.496 177.029 176.600 -0.111 0.000 1.050 164 K CA 2.142 58.377 56.287 -0.086 0.000 0.927 164 K CB -0.266 32.201 32.500 -0.055 0.000 0.714 164 K HN 0.466 nan 8.250 nan 0.000 0.447 165 D N -0.018 120.317 120.400 -0.109 0.000 2.084 165 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 165 D C 1.932 178.114 176.300 -0.197 0.000 0.990 165 D CA 1.117 55.045 54.000 -0.120 0.000 0.826 165 D CB -0.330 40.417 40.800 -0.089 0.000 0.971 165 D HN -0.052 nan 8.370 nan 0.000 0.453 166 V N 1.089 120.827 119.914 -0.293 0.000 2.469 166 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 166 V C 2.412 178.236 176.094 -0.449 0.000 1.064 166 V CA 1.818 63.794 62.300 -0.539 0.000 1.066 166 V CB -0.469 30.852 31.823 -0.837 0.000 0.667 166 V HN 0.261 nan 8.190 nan 0.000 0.461 167 E N -0.251 119.763 120.200 -0.311 0.000 2.106 167 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 167 E C 2.292 178.776 176.600 -0.194 0.000 0.984 167 E CA 1.049 57.298 56.400 -0.252 0.000 0.806 167 E CB -0.045 29.535 29.700 -0.200 0.000 0.750 167 E HN 0.523 nan 8.360 nan 0.000 0.458 168 E N 0.852 120.956 120.200 -0.159 0.000 2.077 168 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 168 E C 2.297 178.836 176.600 -0.103 0.000 0.989 168 E CA 1.383 57.717 56.400 -0.110 0.000 0.800 168 E CB -0.214 29.435 29.700 -0.085 0.000 0.746 168 E HN 0.595 nan 8.360 nan 0.000 0.452 169 I N -2.175 118.317 120.570 -0.131 0.000 2.546 169 I HA -0.116 4.054 4.170 -0.000 0.000 0.255 169 I C 2.342 178.414 176.117 -0.075 0.000 1.163 169 I CA 0.700 61.946 61.300 -0.090 0.000 1.457 169 I CB -0.359 37.593 38.000 -0.079 0.000 1.092 169 I HN -0.081 nan 8.210 nan 0.000 0.434 170 I N 1.438 121.928 120.570 -0.133 0.000 2.163 170 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 170 I C 2.725 178.808 176.117 -0.055 0.000 1.085 170 I CA 1.612 62.864 61.300 -0.080 0.000 1.347 170 I CB -0.326 37.593 38.000 -0.135 0.000 1.044 170 I HN 0.256 nan 8.210 nan 0.000 0.408 171 S N 0.506 116.157 115.700 -0.080 0.000 2.370 171 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 171 S C 2.006 176.589 174.600 -0.029 0.000 1.033 171 S CA 1.531 59.699 58.200 -0.055 0.000 1.011 171 S CB -0.289 62.875 63.200 -0.060 0.000 0.852 171 S HN 0.331 nan 8.310 nan 0.000 0.457 172 M N 1.108 120.691 119.600 -0.028 0.000 2.106 172 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 172 M C 2.446 178.741 176.300 -0.009 0.000 1.068 172 M CA 1.694 56.985 55.300 -0.015 0.000 1.100 172 M CB -0.533 32.061 32.600 -0.010 0.000 1.351 172 M HN 0.412 nan 8.290 nan 0.000 0.404 173 A N -0.561 122.258 122.820 -0.002 0.000 1.930 173 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 173 A C 2.233 179.814 177.584 -0.004 0.000 1.175 173 A CA 1.256 53.294 52.037 0.003 0.000 0.627 173 A CB -0.872 18.145 19.000 0.029 0.000 0.815 173 A HN 0.288 nan 8.150 nan 0.000 0.443 174 V N 0.604 120.519 119.914 0.001 0.000 2.287 174 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 174 V C 2.359 178.453 176.094 0.001 0.000 1.053 174 V CA 2.620 64.923 62.300 0.006 0.000 1.027 174 V CB -0.787 31.042 31.823 0.010 0.000 0.646 174 V HN 0.765 nan 8.190 nan 0.000 0.447 175 D N -0.128 120.270 120.400 -0.003 0.000 2.092 175 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 175 D C 1.806 178.097 176.300 -0.015 0.000 0.994 175 D CA 1.761 55.758 54.000 -0.005 0.000 0.828 175 D CB -0.195 40.601 40.800 -0.006 0.000 0.963 175 D HN 0.402 nan 8.370 nan 0.000 0.450 176 D N -0.359 120.027 120.400 -0.023 0.000 2.126 176 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 176 D C 2.231 178.503 176.300 -0.047 0.000 1.001 176 D CA 0.874 54.849 54.000 -0.043 0.000 0.841 176 D CB -0.412 40.354 40.800 -0.058 0.000 0.949 176 D HN 0.321 nan 8.370 nan 0.000 0.446 177 L N 0.454 121.654 121.223 -0.039 0.000 2.093 177 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 177 L C 2.303 179.158 176.870 -0.025 0.000 1.085 177 L CA 0.979 55.795 54.840 -0.040 0.000 0.755 177 L CB -0.264 41.775 42.059 -0.035 0.000 0.904 177 L HN -0.010 nan 8.230 nan 0.000 0.435 178 E N -0.017 120.176 120.200 -0.012 0.000 2.204 178 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 178 E C 0.656 177.252 176.600 -0.008 0.000 0.990 178 E CA 0.733 57.132 56.400 -0.003 0.000 0.821 178 E CB 0.094 29.797 29.700 0.006 0.000 0.750 178 E HN 0.432 nan 8.360 nan 0.000 0.477 179 N N 0.125 118.816 118.700 -0.015 0.000 2.401 179 N HA 0.139 4.878 4.740 -0.000 0.000 0.264 179 N C -0.759 174.736 175.510 -0.025 0.000 1.238 179 N CA 0.005 53.046 53.050 -0.015 0.000 0.889 179 N CB 0.708 39.188 38.487 -0.013 0.000 1.196 179 N HN 0.112 nan 8.380 nan 0.000 0.511 180 M N 0.956 120.537 119.600 -0.031 0.000 2.144 180 M HA 0.137 4.617 4.480 -0.000 0.000 0.356 180 M C -0.880 175.403 176.300 -0.029 0.000 1.217 180 M CA -0.318 54.957 55.300 -0.042 0.000 1.087 180 M CB 0.936 33.502 32.600 -0.057 0.000 1.609 180 M HN -0.142 nan 8.290 nan 0.000 0.467 181 D N 4.228 124.612 120.400 -0.025 0.000 2.392 181 D HA 0.227 4.867 4.640 -0.000 0.000 0.228 181 D C -0.006 176.287 176.300 -0.012 0.000 1.074 181 D CA -0.391 53.600 54.000 -0.014 0.000 0.838 181 D CB 1.056 41.851 40.800 -0.009 0.000 1.067 181 D HN 0.450 nan 8.370 nan 0.000 0.511 182 L N 2.652 123.870 121.223 -0.008 0.000 2.567 182 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 182 L C 1.269 178.145 176.870 0.009 0.000 1.119 182 L CA 0.227 55.067 54.840 -0.000 0.000 0.871 182 L CB -1.720 40.338 42.059 -0.001 0.000 1.036 182 L HN 0.550 nan 8.230 nan 0.000 0.459 183 N N 1.082 119.786 118.700 0.007 0.000 2.412 183 N HA 0.179 4.919 4.740 -0.000 0.000 0.254 183 N C -1.986 173.533 175.510 0.014 0.000 1.232 183 N CA -0.803 52.252 53.050 0.009 0.000 0.880 183 N CB -0.995 37.496 38.487 0.006 0.000 1.076 183 N HN 0.061 nan 8.380 nan 0.000 0.458 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.107 63.100 0.012 0.000 0.800 184 P CB 0.000 31.708 31.700 0.013 0.000 0.726