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 2d4m_1_A DATA FIRST_RESID 107 DATA SEQUENCE KQPISKLTRA TPGSAGLDLX STSHTVLTPE MGPQALSTGI YGPLPPNTFG DATA SEQUENCE LILGRSSITM KGLQVYPGVI DNDYTGEIKI MAKAVNNIVT VSQGNRIAQL DATA SEQUENCE ILLPLIETDN KVQ 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 107 K HA 0.000 nan 4.320 nan 0.000 0.191 107 K C 0.000 176.579 176.600 -0.035 0.000 0.988 107 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 107 K CB 0.000 32.119 32.500 -0.635 0.000 1.064 108 Q N 2.252 122.120 119.800 0.113 0.000 2.394 108 Q HA 0.522 4.862 4.340 0.000 0.000 0.273 108 Q C -2.584 173.491 176.000 0.125 0.000 1.089 108 Q CA -1.956 53.895 55.803 0.080 0.000 0.812 108 Q CB 2.499 31.279 28.738 0.070 0.000 1.353 108 Q HN 0.338 nan 8.270 nan 0.000 0.438 109 P HA 0.229 nan 4.420 nan 0.000 0.278 109 P C 0.854 178.193 177.300 0.065 0.000 1.266 109 P CA -0.357 62.788 63.100 0.077 0.000 0.807 109 P CB 0.714 32.439 31.700 0.041 0.000 1.094 110 I N -1.189 119.416 120.570 0.059 0.000 2.700 110 I HA -0.162 4.008 4.170 0.000 0.000 0.261 110 I C 1.647 177.780 176.117 0.028 0.000 1.219 110 I CA 1.606 62.931 61.300 0.042 0.000 1.463 110 I CB -0.989 37.034 38.000 0.039 0.000 1.092 110 I HN 0.182 nan 8.210 nan 0.000 0.452 111 S N 0.628 116.344 115.700 0.026 0.000 2.515 111 S HA 0.031 4.501 4.470 0.000 0.000 0.231 111 S C 1.679 176.288 174.600 0.016 0.000 0.987 111 S CA 0.265 58.475 58.200 0.017 0.000 0.936 111 S CB -0.307 62.902 63.200 0.015 0.000 0.766 111 S HN 0.433 nan 8.310 nan 0.000 0.528 112 K N 0.925 121.338 120.400 0.021 0.000 2.426 112 K HA 0.367 4.687 4.320 0.000 0.000 0.193 112 K C 0.559 177.170 176.600 0.017 0.000 1.028 112 K CA -0.074 56.224 56.287 0.019 0.000 1.047 112 K CB -0.368 32.147 32.500 0.024 0.000 0.821 112 K HN 0.457 nan 8.250 nan 0.000 0.513 113 L N 1.543 122.776 121.223 0.017 0.000 2.464 113 L HA 0.092 4.432 4.340 0.000 0.000 0.264 113 L C 0.841 177.715 176.870 0.007 0.000 1.199 113 L CA -0.112 54.736 54.840 0.013 0.000 0.818 113 L CB 0.574 42.640 42.059 0.012 0.000 1.102 113 L HN 0.080 nan 8.230 nan 0.000 0.473 114 T N -0.848 113.708 114.554 0.005 0.000 2.932 114 T HA 0.529 4.879 4.350 0.000 0.000 0.289 114 T C -0.431 174.268 174.700 -0.001 0.000 1.039 114 T CA -1.007 61.094 62.100 0.002 0.000 1.024 114 T CB 2.103 70.973 68.868 0.002 0.000 1.090 114 T HN 0.503 nan 8.240 nan 0.000 0.496 115 R N 0.285 120.783 120.500 -0.003 0.000 2.393 115 R HA 0.646 4.987 4.340 0.000 0.000 0.310 115 R C 1.235 177.532 176.300 -0.005 0.000 0.968 115 R CA -0.496 55.601 56.100 -0.006 0.000 0.867 115 R CB 1.227 31.523 30.300 -0.007 0.000 1.124 115 R HN 0.893 nan 8.270 nan 0.000 0.450 116 A N 2.440 125.256 122.820 -0.006 0.000 1.933 116 A HA -0.065 4.255 4.320 0.000 0.000 0.218 116 A C 0.736 178.317 177.584 -0.005 0.000 1.175 116 A CA 1.911 53.945 52.037 -0.005 0.000 0.628 116 A CB -0.170 18.826 19.000 -0.006 0.000 0.814 116 A HN 0.774 nan 8.150 nan 0.000 0.444 117 T N -7.039 107.512 114.554 -0.006 0.000 2.843 117 T HA 0.521 4.871 4.350 0.000 0.000 0.302 117 T C -2.726 171.970 174.700 -0.006 0.000 1.232 117 T CA -1.010 61.086 62.100 -0.006 0.000 1.009 117 T CB 1.400 70.265 68.868 -0.006 0.000 1.254 117 T HN -0.121 nan 8.240 nan 0.000 0.504 118 P HA 0.093 nan 4.420 nan 0.000 0.219 118 P C 1.555 178.850 177.300 -0.008 0.000 1.146 118 P CA 1.183 64.280 63.100 -0.006 0.000 0.808 118 P CB -0.264 31.433 31.700 -0.005 0.000 0.779 119 G N -1.267 107.528 108.800 -0.008 0.000 2.777 119 G HA2 -0.054 3.906 3.960 0.000 0.000 0.211 119 G HA3 -0.054 3.906 3.960 0.000 0.000 0.211 119 G C 0.431 175.325 174.900 -0.011 0.000 1.149 119 G CA -0.044 45.051 45.100 -0.009 0.000 0.785 119 G HN 0.172 nan 8.290 nan 0.000 0.536 120 S N 0.877 116.571 115.700 -0.011 0.000 2.673 120 S HA 0.256 4.726 4.470 0.000 0.000 0.308 120 S C 1.709 176.299 174.600 -0.017 0.000 1.246 120 S CA 0.155 58.348 58.200 -0.013 0.000 1.077 120 S CB 1.270 64.463 63.200 -0.012 0.000 0.814 120 S HN 0.494 nan 8.310 nan 0.000 0.503 121 A N 3.944 126.752 122.820 -0.019 0.000 1.969 121 A HA 0.233 4.553 4.320 0.000 0.000 0.218 121 A C 1.211 178.777 177.584 -0.030 0.000 1.169 121 A CA 1.106 53.128 52.037 -0.026 0.000 0.635 121 A CB -0.441 18.543 19.000 -0.026 0.000 0.810 121 A HN 0.816 nan 8.150 nan 0.000 0.445 122 G N -1.313 107.472 108.800 -0.025 0.000 2.453 122 G HA2 0.545 4.505 3.960 0.000 0.000 0.323 122 G HA3 0.545 4.505 3.960 0.000 0.000 0.323 122 G C -0.762 174.126 174.900 -0.020 0.000 1.198 122 G CA -0.753 44.331 45.100 -0.026 0.000 0.959 122 G HN 0.211 nan 8.290 nan 0.000 0.482 123 L N 1.612 122.824 121.223 -0.019 0.000 2.292 123 L HA 0.270 4.610 4.340 0.000 0.000 0.284 123 L C -0.363 176.501 176.870 -0.009 0.000 1.065 123 L CA -0.976 53.857 54.840 -0.011 0.000 0.806 123 L CB 1.206 43.260 42.059 -0.009 0.000 1.175 123 L HN 0.359 nan 8.230 nan 0.000 0.431 124 D N 3.849 124.246 120.400 -0.006 0.000 2.389 124 D HA 0.399 5.040 4.640 0.000 0.000 0.247 124 D C -0.015 176.283 176.300 -0.003 0.000 1.128 124 D CA 0.281 54.277 54.000 -0.006 0.000 0.884 124 D CB 1.520 42.318 40.800 -0.004 0.000 1.194 124 D HN 0.254 nan 8.370 nan 0.000 0.441 128 T N 0.259 114.825 114.554 0.020 0.000 3.118 128 T HA 0.286 4.636 4.350 0.000 0.000 0.260 128 T C 0.822 175.545 174.700 0.038 0.000 1.139 128 T CA 0.882 63.000 62.100 0.030 0.000 1.085 128 T CB -0.519 68.370 68.868 0.036 0.000 0.934 128 T HN 1.068 nan 8.240 nan 0.000 0.518 129 S N -0.292 115.431 115.700 0.039 0.000 2.704 129 S HA 0.523 4.993 4.470 0.000 0.000 0.296 129 S C -0.846 173.800 174.600 0.077 0.000 1.138 129 S CA -1.059 57.178 58.200 0.062 0.000 0.875 129 S CB 1.172 64.406 63.200 0.056 0.000 1.151 129 S HN 0.383 nan 8.310 nan 0.000 0.500 130 H N 1.211 120.285 119.070 0.007 0.000 2.764 130 H HA 0.432 4.989 4.556 0.000 0.000 0.341 130 H C 0.147 175.478 175.328 0.005 0.000 1.072 130 H CA 0.959 57.011 56.048 0.005 0.000 1.444 130 H CB 0.653 30.418 29.762 0.005 0.000 1.458 130 H HN 0.818 nan 8.280 nan 0.000 0.572 131 T N 2.982 117.285 114.554 -0.419 0.000 2.788 131 T HA 0.418 4.768 4.350 0.000 0.000 0.296 131 T C -0.754 173.789 174.700 -0.262 0.000 1.009 131 T CA -0.958 61.002 62.100 -0.233 0.000 0.949 131 T CB 0.618 69.396 68.868 -0.151 0.000 0.946 131 T HN 0.395 nan 8.240 nan 0.000 0.453 132 V N 6.178 126.031 119.914 -0.102 0.000 2.409 132 V HA 0.665 4.785 4.120 0.000 0.000 0.291 132 V C -1.145 174.936 176.094 -0.020 0.000 1.020 132 V CA -0.980 61.292 62.300 -0.046 0.000 0.848 132 V CB 0.942 32.782 31.823 0.029 0.000 0.990 132 V HN 0.938 nan 8.190 nan 0.000 0.430 133 L N 6.312 127.519 121.223 -0.025 0.000 2.386 133 L HA 0.719 5.059 4.340 0.000 0.000 0.271 133 L C 0.030 176.897 176.870 -0.006 0.000 0.993 133 L CA -0.495 54.337 54.840 -0.013 0.000 0.819 133 L CB 2.619 44.666 42.059 -0.021 0.000 1.294 133 L HN 0.756 nan 8.230 nan 0.000 0.414 134 T N -1.593 112.963 114.554 0.004 0.000 2.932 134 T HA 0.458 4.808 4.350 0.000 0.000 0.289 134 T C -2.284 172.422 174.700 0.009 0.000 1.039 134 T CA -2.052 60.051 62.100 0.006 0.000 1.024 134 T CB 2.179 71.053 68.868 0.009 0.000 1.090 134 T HN 0.223 nan 8.240 nan 0.000 0.496 135 P HA -0.142 nan 4.420 nan 0.000 0.216 135 P C 1.599 178.911 177.300 0.020 0.000 1.150 135 P CA 0.977 64.085 63.100 0.014 0.000 0.837 135 P CB 0.082 31.788 31.700 0.010 0.000 0.786 136 E N -0.343 119.867 120.200 0.016 0.000 2.338 136 E HA -0.131 4.220 4.350 0.000 0.000 0.197 136 E C 1.673 178.285 176.600 0.019 0.000 1.007 136 E CA 0.999 57.408 56.400 0.016 0.000 0.849 136 E CB -1.014 28.693 29.700 0.012 0.000 0.774 136 E HN 0.306 nan 8.360 nan 0.000 0.506 137 M N 0.888 120.500 119.600 0.021 0.000 2.394 137 M HA 0.041 4.521 4.480 0.000 0.000 0.264 137 M C 1.147 177.466 176.300 0.031 0.000 1.073 137 M CA 1.122 56.436 55.300 0.023 0.000 1.111 137 M CB -0.322 32.291 32.600 0.022 0.000 1.401 137 M HN 0.293 nan 8.290 nan 0.000 0.448 138 G N 0.681 109.507 108.800 0.043 0.000 2.806 138 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 138 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 138 G C -2.765 172.185 174.900 0.084 0.000 1.387 138 G CA -1.229 43.909 45.100 0.062 0.000 0.884 138 G HN 0.160 nan 8.290 nan 0.000 0.560 139 P HA 0.217 nan 4.420 nan 0.000 0.264 139 P C -0.309 177.045 177.300 0.090 0.000 1.193 139 P CA 0.439 63.638 63.100 0.165 0.000 0.763 139 P CB 0.689 32.419 31.700 0.050 0.000 0.810 140 Q N 1.593 121.450 119.800 0.096 0.000 2.353 140 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 140 Q C -0.652 175.380 176.000 0.053 0.000 1.045 140 Q CA -0.813 55.023 55.803 0.055 0.000 0.811 140 Q CB 2.729 31.489 28.738 0.036 0.000 1.305 140 Q HN 0.383 nan 8.270 nan 0.000 0.447 141 A N 4.031 126.873 122.820 0.036 0.000 2.316 141 A HA 0.498 4.818 4.320 0.000 0.000 0.311 141 A C -0.215 177.380 177.584 0.018 0.000 1.339 141 A CA -0.423 51.631 52.037 0.029 0.000 0.960 141 A CB -0.119 18.893 19.000 0.021 0.000 1.152 141 A HN 0.640 nan 8.150 nan 0.000 0.547 142 L N 2.269 123.499 121.223 0.013 0.000 2.305 142 L HA 0.305 4.645 4.340 0.000 0.000 0.281 142 L C 0.607 177.477 176.870 -0.000 0.000 1.085 142 L CA -0.310 54.532 54.840 0.004 0.000 0.813 142 L CB 1.476 43.532 42.059 -0.005 0.000 1.157 142 L HN 0.576 nan 8.230 nan 0.000 0.436 143 S N 0.379 116.080 115.700 0.002 0.000 2.545 143 S HA 0.211 4.682 4.470 0.000 0.000 0.275 143 S C 0.967 175.564 174.600 -0.006 0.000 1.299 143 S CA -0.396 57.802 58.200 -0.004 0.000 1.048 143 S CB 1.376 64.584 63.200 0.013 0.000 0.938 143 S HN 0.829 nan 8.310 nan 0.000 0.496 144 T N -0.921 113.619 114.554 -0.023 0.000 2.969 144 T HA 0.348 4.698 4.350 0.000 0.000 0.250 144 T C 1.424 176.130 174.700 0.010 0.000 1.021 144 T CA 0.524 62.618 62.100 -0.011 0.000 1.003 144 T CB -0.066 68.789 68.868 -0.021 0.000 1.040 144 T HN 1.091 nan 8.240 nan 0.000 0.492 145 G N 1.834 110.637 108.800 0.005 0.000 2.168 145 G HA2 -0.181 3.779 3.960 0.000 0.000 0.263 145 G HA3 -0.181 3.779 3.960 0.000 0.000 0.263 145 G C -0.025 174.988 174.900 0.188 0.000 0.977 145 G CA 0.298 45.475 45.100 0.129 0.000 0.659 145 G HN 0.587 nan 8.290 nan 0.000 0.533 146 I N 0.053 120.638 120.570 0.025 0.000 2.412 146 I HA 0.593 4.763 4.170 0.000 0.000 0.296 146 I C -0.165 175.889 176.117 -0.105 0.000 0.987 146 I CA -1.533 59.809 61.300 0.070 0.000 1.180 146 I CB 1.121 39.139 38.000 0.029 0.000 1.340 146 I HN 0.002 nan 8.210 nan 0.000 0.455 147 Y N 2.468 122.771 120.300 0.006 0.000 2.446 147 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 147 Y C 0.988 176.880 175.900 -0.014 0.000 0.984 147 Y CA -0.560 57.524 58.100 -0.026 0.000 1.058 147 Y CB 1.864 40.285 38.460 -0.064 0.000 1.220 147 Y HN 0.700 nan 8.280 nan 0.000 0.455 148 G N 2.612 111.451 108.800 0.065 0.000 2.683 148 G HA2 0.375 4.335 3.960 0.000 0.000 0.260 148 G HA3 0.375 4.335 3.960 0.000 0.000 0.260 148 G C -2.567 172.368 174.900 0.058 0.000 1.238 148 G CA -0.884 44.268 45.100 0.087 0.000 0.934 148 G HN 0.386 nan 8.290 nan 0.000 0.534 149 P HA 0.445 nan 4.420 nan 0.000 0.287 149 P C -0.393 176.953 177.300 0.076 0.000 1.296 149 P CA -0.646 62.501 63.100 0.078 0.000 0.811 149 P CB 1.488 33.223 31.700 0.058 0.000 1.211 150 L N -0.483 120.789 121.223 0.082 0.000 2.358 150 L HA 0.494 4.835 4.340 0.000 0.000 0.268 150 L C -2.120 174.779 176.870 0.048 0.000 1.032 150 L CA -2.433 52.445 54.840 0.064 0.000 0.805 150 L CB 0.853 42.957 42.059 0.075 0.000 1.253 150 L HN 0.186 nan 8.230 nan 0.000 0.452 151 P HA 0.056 nan 4.420 nan 0.000 0.268 151 P C -2.470 174.850 177.300 0.033 0.000 1.208 151 P CA -0.728 62.387 63.100 0.025 0.000 0.777 151 P CB -0.264 31.443 31.700 0.012 0.000 0.875 152 P HA -0.120 nan 4.420 nan 0.000 0.265 152 P C -0.070 177.254 177.300 0.039 0.000 1.187 152 P CA 0.657 63.779 63.100 0.035 0.000 0.766 152 P CB 0.095 31.811 31.700 0.027 0.000 0.820 153 N N -1.744 116.987 118.700 0.052 0.000 2.782 153 N HA -0.122 4.618 4.740 0.000 0.000 0.251 153 N C 0.001 175.556 175.510 0.076 0.000 1.101 153 N CA 1.593 54.679 53.050 0.060 0.000 0.764 153 N CB -2.078 36.434 38.487 0.042 0.000 1.122 153 N HN 0.717 nan 8.380 nan 0.000 0.561 154 T N -2.179 112.424 114.554 0.082 0.000 2.906 154 T HA 0.769 5.119 4.350 0.000 0.000 0.295 154 T C -0.321 174.469 174.700 0.149 0.000 1.061 154 T CA -0.934 61.206 62.100 0.066 0.000 1.000 154 T CB 2.353 71.211 68.868 -0.017 0.000 1.103 154 T HN 0.221 nan 8.240 nan 0.000 0.486 155 F N -0.312 119.647 119.950 0.015 0.000 2.631 155 F HA 0.943 5.470 4.527 0.000 0.000 0.328 155 F C -0.123 175.684 175.800 0.012 0.000 1.067 155 F CA -1.219 56.790 58.000 0.015 0.000 0.969 155 F CB 1.179 40.182 39.000 0.006 0.000 1.332 155 F HN 0.906 nan 8.300 nan 0.000 0.490 156 G N 1.145 109.969 108.800 0.039 0.000 2.448 156 G HA2 0.615 4.575 3.960 0.000 0.000 0.324 156 G HA3 0.615 4.575 3.960 0.000 0.000 0.324 156 G C -2.460 172.447 174.900 0.012 0.000 1.203 156 G CA -0.868 44.182 45.100 -0.083 0.000 0.954 156 G HN 0.832 nan 8.290 nan 0.000 0.480 157 L N 2.607 123.790 121.223 -0.068 0.000 2.381 157 L HA 0.613 4.953 4.340 0.000 0.000 0.274 157 L C -0.991 175.881 176.870 0.005 0.000 0.988 157 L CA -0.963 53.894 54.840 0.029 0.000 0.824 157 L CB 1.621 43.694 42.059 0.024 0.000 1.263 157 L HN 0.310 nan 8.230 nan 0.000 0.410 158 I N 6.513 127.097 120.570 0.023 0.000 2.336 158 I HA 0.462 4.632 4.170 0.000 0.000 0.292 158 I C -0.258 175.866 176.117 0.012 0.000 0.991 158 I CA -0.335 60.971 61.300 0.010 0.000 1.227 158 I CB 1.018 39.025 38.000 0.011 0.000 1.366 158 I HN 0.585 nan 8.210 nan 0.000 0.466 159 L N 3.993 125.215 121.223 -0.001 0.000 2.359 159 L HA 0.710 5.050 4.340 0.000 0.000 0.256 159 L C 0.640 177.498 176.870 -0.021 0.000 1.026 159 L CA -0.915 53.920 54.840 -0.007 0.000 0.828 159 L CB 2.220 44.275 42.059 -0.006 0.000 1.406 159 L HN 0.637 nan 8.230 nan 0.000 0.413 160 G N 0.299 109.079 108.800 -0.033 0.000 2.599 160 G HA2 0.454 4.414 3.960 0.000 0.000 0.264 160 G HA3 0.454 4.414 3.960 0.000 0.000 0.264 160 G C -0.449 174.431 174.900 -0.033 0.000 1.200 160 G CA -0.472 44.602 45.100 -0.043 0.000 0.896 160 G HN 0.524 nan 8.290 nan 0.000 0.536 161 R N -0.731 119.750 120.500 -0.033 0.000 2.500 161 R HA 0.287 4.627 4.340 0.000 0.000 0.277 161 R C 1.769 178.052 176.300 -0.029 0.000 1.026 161 R CA 0.185 56.269 56.100 -0.027 0.000 1.058 161 R CB 1.329 31.614 30.300 -0.025 0.000 1.078 161 R HN 0.632 nan 8.270 nan 0.000 0.509 162 S N -0.118 115.568 115.700 -0.024 0.000 2.428 162 S HA -0.142 4.328 4.470 0.000 0.000 0.230 162 S C 1.764 176.350 174.600 -0.024 0.000 1.014 162 S CA 1.283 59.468 58.200 -0.024 0.000 0.957 162 S CB -0.119 63.070 63.200 -0.019 0.000 0.784 162 S HN 0.683 nan 8.310 nan 0.000 0.499 163 S N 2.046 117.733 115.700 -0.022 0.000 2.383 163 S HA 0.068 4.538 4.470 0.000 0.000 0.227 163 S C 1.868 176.453 174.600 -0.026 0.000 1.026 163 S CA 0.731 58.919 58.200 -0.021 0.000 0.981 163 S CB -0.649 62.541 63.200 -0.017 0.000 0.818 163 S HN 0.453 nan 8.310 nan 0.000 0.472 164 I N 2.506 123.058 120.570 -0.031 0.000 2.286 164 I HA -0.094 4.076 4.170 0.000 0.000 0.245 164 I C 2.554 178.644 176.117 -0.045 0.000 1.104 164 I CA 1.322 62.599 61.300 -0.038 0.000 1.397 164 I CB -1.999 35.976 38.000 -0.041 0.000 1.072 164 I HN 0.341 nan 8.210 nan 0.000 0.417 165 T N 1.356 115.882 114.554 -0.047 0.000 2.665 165 T HA -0.202 4.148 4.350 0.000 0.000 0.268 165 T C 1.898 176.572 174.700 -0.044 0.000 1.035 165 T CA 1.370 63.438 62.100 -0.054 0.000 1.151 165 T CB -0.148 68.691 68.868 -0.049 0.000 0.862 165 T HN 0.121 nan 8.240 nan 0.000 0.438 166 M N 1.238 120.818 119.600 -0.033 0.000 2.374 166 M HA -0.002 4.478 4.480 0.000 0.000 0.264 166 M C 2.328 178.613 176.300 -0.026 0.000 1.067 166 M CA 1.027 56.311 55.300 -0.027 0.000 1.103 166 M CB -1.047 31.540 32.600 -0.021 0.000 1.402 166 M HN 0.228 nan 8.290 nan 0.000 0.444 167 K N 0.035 120.418 120.400 -0.029 0.000 2.486 167 K HA 0.148 4.468 4.320 0.000 0.000 0.194 167 K C 1.191 177.772 176.600 -0.032 0.000 1.033 167 K CA 1.062 57.332 56.287 -0.027 0.000 1.004 167 K CB -0.939 31.544 32.500 -0.028 0.000 0.798 167 K HN 0.703 nan 8.250 nan 0.000 0.495 168 G N -0.117 108.660 108.800 -0.038 0.000 2.134 168 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 168 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 168 G C -0.304 174.563 174.900 -0.055 0.000 0.993 168 G CA 0.122 45.197 45.100 -0.041 0.000 0.669 168 G HN 0.548 nan 8.290 nan 0.000 0.519 169 L N 1.388 122.572 121.223 -0.066 0.000 2.264 169 L HA 0.686 5.026 4.340 0.000 0.000 0.287 169 L C 0.332 177.129 176.870 -0.121 0.000 1.039 169 L CA -0.790 53.998 54.840 -0.086 0.000 0.829 169 L CB 1.290 43.304 42.059 -0.075 0.000 1.211 169 L HN 0.349 nan 8.230 nan 0.000 0.427 170 Q N 3.795 123.487 119.800 -0.178 0.000 2.256 170 Q HA 0.514 4.854 4.340 0.000 0.000 0.254 170 Q C -1.525 174.256 176.000 -0.366 0.000 0.916 170 Q CA -0.643 54.998 55.803 -0.269 0.000 0.932 170 Q CB 1.511 30.040 28.738 -0.348 0.000 1.207 170 Q HN 0.561 nan 8.270 nan 0.000 0.426 171 V N 5.239 124.980 119.914 -0.288 0.000 2.370 171 V HA 0.234 4.354 4.120 0.000 0.000 0.283 171 V C -0.917 175.026 176.094 -0.251 0.000 1.023 171 V CA -0.619 61.541 62.300 -0.234 0.000 0.857 171 V CB 0.688 32.449 31.823 -0.103 0.000 0.985 171 V HN 0.710 nan 8.190 nan 0.000 0.443 172 Y N 5.526 125.819 120.300 -0.012 0.000 2.359 172 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 172 Y C -1.743 174.152 175.900 -0.009 0.000 1.143 172 Y CA -2.566 55.527 58.100 -0.011 0.000 1.318 172 Y CB 0.120 38.572 38.460 -0.013 0.000 1.234 172 Y HN 0.487 nan 8.280 nan 0.000 0.522 173 P HA 0.008 nan 4.420 nan 0.000 0.260 173 P C -0.055 177.292 177.300 0.080 0.000 1.172 173 P CA 0.447 63.600 63.100 0.088 0.000 0.760 173 P CB 0.529 32.276 31.700 0.079 0.000 0.773 174 G N 2.074 110.909 108.800 0.057 0.000 2.416 174 G HA2 0.540 4.500 3.960 0.000 0.000 0.329 174 G HA3 0.540 4.500 3.960 0.000 0.000 0.329 174 G C -1.238 173.686 174.900 0.040 0.000 1.173 174 G CA -0.430 44.689 45.100 0.032 0.000 0.929 174 G HN 0.340 nan 8.290 nan 0.000 0.475 175 V N 3.539 123.463 119.914 0.018 0.000 2.448 175 V HA 0.391 4.511 4.120 0.000 0.000 0.295 175 V C -0.540 175.559 176.094 0.009 0.000 1.025 175 V CA -0.836 61.505 62.300 0.068 0.000 0.859 175 V CB 1.528 33.367 31.823 0.027 0.000 0.988 175 V HN 0.543 nan 8.190 nan 0.000 0.431 176 I N 3.823 124.441 120.570 0.080 0.000 2.330 176 I HA 0.407 4.578 4.170 0.000 0.000 0.289 176 I C 0.116 176.299 176.117 0.111 0.000 1.001 176 I CA -0.677 60.630 61.300 0.012 0.000 1.193 176 I CB 1.372 39.407 38.000 0.059 0.000 1.345 176 I HN 0.523 nan 8.210 nan 0.000 0.461 177 D N 4.649 125.074 120.400 0.043 0.000 2.382 177 D HA -0.021 4.619 4.640 0.000 0.000 0.240 177 D C 1.323 177.721 176.300 0.164 0.000 1.146 177 D CA -0.033 54.027 54.000 0.101 0.000 0.897 177 D CB 1.135 41.968 40.800 0.056 0.000 1.197 177 D HN 0.466 nan 8.370 nan 0.000 0.432 178 N N 1.078 119.870 118.700 0.154 0.000 2.137 178 N HA -0.191 4.549 4.740 0.000 0.000 0.190 178 N C 0.336 175.923 175.510 0.127 0.000 1.017 178 N CA 1.193 54.327 53.050 0.140 0.000 0.859 178 N CB 0.191 38.748 38.487 0.116 0.000 1.002 178 N HN 0.419 nan 8.380 nan 0.000 0.428 179 D N -1.533 118.943 120.400 0.127 0.000 2.424 179 D HA -0.054 4.586 4.640 0.000 0.000 0.220 179 D C 0.075 176.463 176.300 0.146 0.000 1.150 179 D CA -0.587 53.479 54.000 0.109 0.000 0.831 179 D CB -1.177 39.670 40.800 0.078 0.000 0.981 179 D HN 0.200 nan 8.370 nan 0.000 0.500 180 Y N 2.363 122.690 120.300 0.046 0.000 2.620 180 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 180 Y C 1.237 177.174 175.900 0.061 0.000 1.186 180 Y CA 0.463 58.591 58.100 0.046 0.000 1.467 180 Y CB 0.956 39.441 38.460 0.041 0.000 1.262 180 Y HN 0.011 nan 8.280 nan 0.000 0.550 181 T N 1.552 115.856 114.554 -0.417 0.000 3.091 181 T HA 0.399 4.749 4.350 0.000 0.000 0.277 181 T C 0.725 175.197 174.700 -0.379 0.000 0.996 181 T CA 0.081 62.020 62.100 -0.268 0.000 0.897 181 T CB -0.245 68.564 68.868 -0.099 0.000 1.109 181 T HN 0.739 nan 8.240 nan 0.000 0.534 182 G N 0.610 108.733 108.800 -1.127 0.000 2.525 182 G HA2 0.484 4.444 3.960 0.000 0.000 0.287 182 G HA3 0.484 4.444 3.960 0.000 0.000 0.287 182 G C -0.780 173.747 174.900 -0.621 0.000 1.350 182 G CA -0.735 43.926 45.100 -0.731 0.000 1.039 182 G HN 0.442 nan 8.290 nan 0.000 0.513 183 E N -0.854 119.024 120.200 -0.537 0.000 2.338 183 E HA 0.191 4.541 4.350 0.000 0.000 0.272 183 E C -0.148 176.369 176.600 -0.138 0.000 1.029 183 E CA -0.332 55.581 56.400 -0.811 0.000 0.872 183 E CB 0.599 29.888 29.700 -0.686 0.000 1.015 183 E HN 0.205 nan 8.360 nan 0.000 0.417 184 I N 4.995 125.483 120.570 -0.136 0.000 2.396 184 I HA 0.101 4.271 4.170 0.000 0.000 0.289 184 I C 0.405 176.503 176.117 -0.031 0.000 1.056 184 I CA 0.200 61.511 61.300 0.020 0.000 1.365 184 I CB 0.536 38.545 38.000 0.015 0.000 1.407 184 I HN 0.321 nan 8.210 nan 0.000 0.509 185 K N 6.609 127.006 120.400 -0.006 0.000 2.221 185 K HA 0.661 4.981 4.320 0.000 0.000 0.243 185 K C -0.875 175.724 176.600 -0.001 0.000 0.968 185 K CA -0.898 55.383 56.287 -0.010 0.000 0.846 185 K CB 2.541 35.040 32.500 -0.001 0.000 1.141 185 K HN 0.420 nan 8.250 nan 0.000 0.434 186 I N 2.611 123.183 120.570 0.003 0.000 2.339 186 I HA 0.253 4.423 4.170 0.000 0.000 0.290 186 I C -0.213 175.922 176.117 0.030 0.000 0.994 186 I CA -0.407 60.899 61.300 0.009 0.000 1.191 186 I CB 1.185 39.182 38.000 -0.004 0.000 1.343 186 I HN 0.362 nan 8.210 nan 0.000 0.458 187 M N 6.277 125.916 119.600 0.064 0.000 2.105 187 M HA 0.556 5.036 4.480 0.000 0.000 0.350 187 M C -0.162 176.225 176.300 0.145 0.000 1.308 187 M CA -0.106 55.277 55.300 0.138 0.000 1.108 187 M CB 1.031 33.747 32.600 0.194 0.000 1.622 187 M HN 0.677 nan 8.290 nan 0.000 0.468 188 A N 3.999 126.877 122.820 0.097 0.000 2.435 188 A HA 0.870 5.190 4.320 0.000 0.000 0.304 188 A C -1.103 176.482 177.584 0.001 0.000 1.064 188 A CA -0.770 51.248 52.037 -0.032 0.000 0.727 188 A CB 1.728 20.705 19.000 -0.039 0.000 1.284 188 A HN 0.752 nan 8.150 nan 0.000 0.415 189 K N 1.158 121.486 120.400 -0.119 0.000 2.501 189 K HA 0.684 5.005 4.320 0.000 0.000 0.252 189 K C -0.603 175.956 176.600 -0.069 0.000 0.934 189 K CA -0.254 56.012 56.287 -0.034 0.000 0.797 189 K CB 1.982 34.502 32.500 0.032 0.000 1.270 189 K HN 1.153 nan 8.250 nan 0.000 0.431 190 A N 3.474 126.277 122.820 -0.027 0.000 2.454 190 A HA 0.235 4.556 4.320 0.000 0.000 0.260 190 A C 0.769 178.340 177.584 -0.022 0.000 1.106 190 A CA -0.467 51.551 52.037 -0.030 0.000 0.780 190 A CB 0.498 19.488 19.000 -0.017 0.000 1.044 190 A HN 0.604 nan 8.150 nan 0.000 0.498 191 V N 2.918 122.812 119.914 -0.033 0.000 2.273 191 V HA -0.102 4.018 4.120 0.000 0.000 0.242 191 V C 1.862 177.951 176.094 -0.008 0.000 1.035 191 V CA 2.296 64.582 62.300 -0.023 0.000 1.013 191 V CB -0.496 31.306 31.823 -0.035 0.000 0.652 191 V HN 0.930 nan 8.190 nan 0.000 0.452 192 N N -1.177 117.517 118.700 -0.011 0.000 2.419 192 N HA 0.162 4.902 4.740 0.000 0.000 0.216 192 N C 0.201 175.708 175.510 -0.004 0.000 1.118 192 N CA 0.163 53.210 53.050 -0.005 0.000 0.850 192 N CB 0.497 38.980 38.487 -0.006 0.000 1.292 192 N HN 0.533 nan 8.380 nan 0.000 0.467 193 N N -0.649 118.046 118.700 -0.008 0.000 2.469 193 N HA 0.456 5.196 4.740 0.000 0.000 0.286 193 N C -0.847 174.658 175.510 -0.007 0.000 1.275 193 N CA -0.649 52.397 53.050 -0.006 0.000 0.790 193 N CB 2.201 40.683 38.487 -0.008 0.000 1.446 193 N HN -0.123 nan 8.380 nan 0.000 0.501 194 I N 1.212 121.780 120.570 -0.004 0.000 2.598 194 I HA 0.092 4.262 4.170 0.000 0.000 0.284 194 I C -0.406 175.704 176.117 -0.010 0.000 1.140 194 I CA 0.060 61.357 61.300 -0.004 0.000 1.420 194 I CB 0.408 38.409 38.000 0.003 0.000 1.387 194 I HN 0.140 nan 8.210 nan 0.000 0.553 195 V N 6.355 126.257 119.914 -0.019 0.000 2.604 195 V HA 0.484 4.604 4.120 0.000 0.000 0.305 195 V C -0.220 175.845 176.094 -0.048 0.000 1.043 195 V CA -0.098 62.184 62.300 -0.031 0.000 0.888 195 V CB 2.410 34.210 31.823 -0.038 0.000 0.995 195 V HN 0.806 nan 8.190 nan 0.000 0.429 196 T N 5.445 119.965 114.554 -0.057 0.000 2.829 196 T HA 0.688 5.038 4.350 0.000 0.000 0.280 196 T C -0.899 173.716 174.700 -0.142 0.000 0.999 196 T CA -0.410 61.623 62.100 -0.110 0.000 0.983 196 T CB 1.613 70.457 68.868 -0.039 0.000 0.968 196 T HN 0.469 nan 8.240 nan 0.000 0.446 197 V N 2.579 122.346 119.914 -0.245 0.000 2.525 197 V HA 0.392 4.513 4.120 0.000 0.000 0.299 197 V C 0.181 176.113 176.094 -0.269 0.000 1.034 197 V CA -0.943 61.247 62.300 -0.182 0.000 0.863 197 V CB 2.044 33.801 31.823 -0.110 0.000 0.999 197 V HN 0.985 nan 8.190 nan 0.000 0.423 198 S N 3.103 118.744 115.700 -0.099 0.000 2.572 198 S HA 0.402 4.872 4.470 0.000 0.000 0.279 198 S C 0.643 175.268 174.600 0.041 0.000 1.341 198 S CA 0.134 58.371 58.200 0.060 0.000 1.043 198 S CB 0.912 64.182 63.200 0.118 0.000 0.887 198 S HN 1.056 nan 8.310 nan 0.000 0.516 199 Q N 0.776 120.641 119.800 0.108 0.000 2.283 199 Q HA 0.405 4.745 4.340 0.000 0.000 0.301 199 Q C 1.425 177.449 176.000 0.040 0.000 1.063 199 Q CA 0.385 56.226 55.803 0.062 0.000 0.952 199 Q CB -0.945 27.840 28.738 0.080 0.000 1.166 199 Q HN 1.828 nan 8.270 nan 0.000 0.381 200 G N 1.223 110.036 108.800 0.022 0.000 2.199 200 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 200 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 200 G C 0.204 175.110 174.900 0.009 0.000 0.982 200 G CA 0.105 45.216 45.100 0.017 0.000 0.632 200 G HN 0.892 nan 8.290 nan 0.000 0.529 201 N N 1.106 119.808 118.700 0.004 0.000 2.514 201 N HA 0.386 5.126 4.740 0.000 0.000 0.277 201 N C 0.542 176.046 175.510 -0.010 0.000 1.126 201 N CA -0.265 52.783 53.050 -0.004 0.000 0.978 201 N CB 0.725 39.207 38.487 -0.009 0.000 1.106 201 N HN 0.259 nan 8.380 nan 0.000 0.461 202 R N 1.983 122.478 120.500 -0.009 0.000 2.502 202 R HA 0.135 4.475 4.340 0.000 0.000 0.292 202 R C 1.334 177.622 176.300 -0.019 0.000 0.998 202 R CA 0.148 56.241 56.100 -0.012 0.000 1.056 202 R CB -0.533 29.760 30.300 -0.011 0.000 0.939 202 R HN 0.607 nan 8.270 nan 0.000 0.411 203 I N -0.127 120.430 120.570 -0.022 0.000 4.338 203 I HA 0.359 4.529 4.170 0.000 0.000 0.315 203 I C 0.917 177.016 176.117 -0.030 0.000 1.262 203 I CA 0.522 61.804 61.300 -0.030 0.000 1.298 203 I CB 0.591 38.571 38.000 -0.034 0.000 1.257 203 I HN 0.717 nan 8.210 nan 0.000 0.444 204 A N 0.807 123.613 122.820 -0.023 0.000 2.567 204 A HA 0.788 5.108 4.320 0.000 0.000 0.289 204 A C -1.581 175.993 177.584 -0.017 0.000 1.177 204 A CA -0.448 51.575 52.037 -0.022 0.000 0.694 204 A CB 1.481 20.469 19.000 -0.020 0.000 1.292 204 A HN 0.139 nan 8.150 nan 0.000 0.425 205 Q N -0.283 119.507 119.800 -0.016 0.000 2.379 205 Q HA 0.688 5.028 4.340 0.000 0.000 0.278 205 Q C -1.874 174.116 176.000 -0.016 0.000 1.068 205 Q CA -0.815 54.978 55.803 -0.016 0.000 0.816 205 Q CB 1.924 30.651 28.738 -0.018 0.000 1.387 205 Q HN 0.836 nan 8.270 nan 0.000 0.413 206 L N 2.818 124.031 121.223 -0.018 0.000 2.265 206 L HA 0.550 4.890 4.340 0.000 0.000 0.289 206 L C -1.555 175.290 176.870 -0.041 0.000 1.033 206 L CA -0.358 54.469 54.840 -0.023 0.000 0.814 206 L CB 0.985 43.036 42.059 -0.012 0.000 1.203 206 L HN 0.734 nan 8.230 nan 0.000 0.423 207 I N 5.781 126.314 120.570 -0.062 0.000 2.359 207 I HA 0.327 4.497 4.170 0.000 0.000 0.294 207 I C -0.503 175.518 176.117 -0.160 0.000 0.987 207 I CA -0.364 60.880 61.300 -0.092 0.000 1.225 207 I CB 1.407 39.356 38.000 -0.085 0.000 1.366 207 I HN 0.500 nan 8.210 nan 0.000 0.466 208 L N 7.321 128.448 121.223 -0.159 0.000 2.289 208 L HA 0.575 4.915 4.340 0.000 0.000 0.285 208 L C -0.616 176.085 176.870 -0.282 0.000 1.049 208 L CA -0.445 54.266 54.840 -0.215 0.000 0.804 208 L CB 1.045 43.030 42.059 -0.123 0.000 1.195 208 L HN 0.429 nan 8.230 nan 0.000 0.428 209 L N 4.419 125.348 121.223 -0.490 0.000 2.371 209 L HA 0.588 4.928 4.340 0.000 0.000 0.262 209 L C -2.347 174.356 176.870 -0.279 0.000 1.006 209 L CA -1.998 52.569 54.840 -0.455 0.000 0.818 209 L CB 2.781 44.434 42.059 -0.676 0.000 1.354 209 L HN 0.356 nan 8.230 nan 0.000 0.415 210 P HA 0.063 nan 4.420 nan 0.000 0.271 210 P C -0.975 176.467 177.300 0.236 0.000 1.216 210 P CA -0.327 62.815 63.100 0.069 0.000 0.776 210 P CB 1.117 32.850 31.700 0.055 0.000 0.881 211 L N 4.828 126.185 121.223 0.224 0.000 2.264 211 L HA 0.365 4.705 4.340 0.000 0.000 0.287 211 L C -0.247 176.694 176.870 0.118 0.000 1.039 211 L CA -0.543 54.444 54.840 0.245 0.000 0.829 211 L CB -0.383 41.809 42.059 0.221 0.000 1.211 211 L HN 0.238 nan 8.230 nan 0.000 0.427 212 I N 4.012 124.637 120.570 0.092 0.000 2.529 212 I HA 0.291 4.461 4.170 0.000 0.000 0.284 212 I C 0.973 177.106 176.117 0.027 0.000 1.082 212 I CA 0.054 61.385 61.300 0.052 0.000 1.406 212 I CB 1.016 39.041 38.000 0.043 0.000 1.405 212 I HN 0.751 nan 8.210 nan 0.000 0.548 213 E N 4.533 124.747 120.200 0.022 0.000 2.283 213 E HA 0.539 4.889 4.350 0.000 0.000 0.278 213 E C -0.126 176.477 176.600 0.005 0.000 1.027 213 E CA -0.608 55.800 56.400 0.012 0.000 0.843 213 E CB 1.363 31.073 29.700 0.015 0.000 1.062 213 E HN 0.687 nan 8.360 nan 0.000 0.401 214 T N -2.113 112.440 114.554 -0.002 0.000 2.887 214 T HA 0.466 4.817 4.350 0.000 0.000 0.292 214 T C -0.302 174.395 174.700 -0.005 0.000 1.087 214 T CA -0.559 61.538 62.100 -0.005 0.000 1.009 214 T CB 1.640 70.501 68.868 -0.012 0.000 1.203 214 T HN 0.175 nan 8.240 nan 0.000 0.518 215 D N 0.664 121.061 120.400 -0.005 0.000 2.328 215 D HA 0.135 4.775 4.640 0.000 0.000 0.226 215 D C 0.216 176.512 176.300 -0.007 0.000 1.066 215 D CA 0.021 54.019 54.000 -0.004 0.000 0.861 215 D CB -0.148 40.650 40.800 -0.003 0.000 0.912 215 D HN 0.418 nan 8.370 nan 0.000 0.521 216 N N 1.059 119.752 118.700 -0.010 0.000 2.407 216 N HA -0.053 4.687 4.740 0.000 0.000 0.250 216 N C 0.374 175.877 175.510 -0.011 0.000 1.236 216 N CA 0.370 53.413 53.050 -0.013 0.000 0.879 216 N CB 0.906 39.381 38.487 -0.019 0.000 1.088 216 N HN -0.154 nan 8.380 nan 0.000 0.450 217 K N 0.776 121.170 120.400 -0.010 0.000 2.380 217 K HA 0.127 4.447 4.320 0.000 0.000 0.267 217 K C 0.052 176.646 176.600 -0.010 0.000 0.990 217 K CA -0.429 55.853 56.287 -0.009 0.000 0.946 217 K CB 0.667 33.162 32.500 -0.008 0.000 0.937 217 K HN 0.285 nan 8.250 nan 0.000 0.491 218 V N 2.347 122.256 119.914 -0.007 0.000 2.350 218 V HA 0.630 4.750 4.120 0.000 0.000 0.276 218 V C 0.521 176.611 176.094 -0.006 0.000 1.028 218 V CA 0.143 62.439 62.300 -0.007 0.000 0.860 218 V CB 0.429 32.250 31.823 -0.004 0.000 0.990 218 V HN 0.966 nan 8.190 nan 0.000 0.453 219 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 219 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481