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 2i3i_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LTHSL 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 78 G C 0.000 174.594 174.900 -0.510 0.000 0.946 78 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 79 P HA 0.389 nan 4.420 nan 0.000 0.267 79 P C 0.854 177.869 177.300 -0.475 0.000 1.205 79 P CA 0.499 63.019 63.100 -0.966 0.000 0.765 79 P CB 1.463 32.773 31.700 -0.651 0.000 0.828 80 A N 3.269 125.838 122.820 -0.418 0.000 1.898 80 A HA -0.054 4.266 4.320 0.000 0.000 0.216 80 A C 0.756 177.999 177.584 -0.569 0.000 1.181 80 A CA 1.055 52.837 52.037 -0.425 0.000 0.620 80 A CB -0.750 18.112 19.000 -0.230 0.000 0.819 80 A HN 0.545 nan 8.150 nan 0.000 0.442 81 F N -1.153 118.832 119.950 0.058 0.000 2.660 81 F HA 0.339 4.866 4.527 -0.000 0.000 0.352 81 F C -1.985 173.862 175.800 0.078 0.000 1.257 81 F CA -1.808 56.232 58.000 0.067 0.000 1.200 81 F CB 1.559 40.612 39.000 0.088 0.000 1.473 81 F HN 0.038 nan 8.300 nan 0.000 0.561 82 P HA -0.161 nan 4.420 nan 0.000 0.216 82 P C 1.939 179.288 177.300 0.080 0.000 1.153 82 P CA 1.523 64.701 63.100 0.130 0.000 0.858 82 P CB 0.207 31.932 31.700 0.043 0.000 0.789 83 G N -0.873 107.944 108.800 0.029 0.000 2.462 83 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 83 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 83 G C 1.259 176.076 174.900 -0.138 0.000 1.121 83 G CA 0.586 45.656 45.100 -0.050 0.000 0.758 83 G HN 0.169 nan 8.290 nan 0.000 0.559 84 M N 1.509 121.012 119.600 -0.162 0.000 2.505 84 M HA 0.179 4.659 4.480 0.000 0.000 0.230 84 M C 2.389 178.392 176.300 -0.494 0.000 1.153 84 M CA -0.037 55.072 55.300 -0.319 0.000 0.997 84 M CB -0.143 32.114 32.600 -0.572 0.000 1.606 84 M HN 0.225 nan 8.290 nan 0.000 0.481 85 G N -0.048 108.452 108.800 -0.499 0.000 2.470 85 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 85 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 85 G C 0.848 175.399 174.900 -0.582 0.000 1.121 85 G CA 0.317 44.873 45.100 -0.907 0.000 0.766 85 G HN 0.482 nan 8.290 nan 0.000 0.553 86 S N 0.072 115.569 115.700 -0.338 0.000 2.481 86 S HA 0.146 4.616 4.470 0.000 0.000 0.276 86 S C 1.240 175.719 174.600 -0.202 0.000 1.247 86 S CA -0.221 57.853 58.200 -0.209 0.000 1.053 86 S CB 1.143 64.260 63.200 -0.137 0.000 0.925 86 S HN 0.477 nan 8.310 nan 0.000 0.491 87 E N 3.486 123.600 120.200 -0.143 0.000 2.106 87 E HA -0.157 4.193 4.350 0.000 0.000 0.192 87 E C 1.539 178.114 176.600 -0.042 0.000 0.984 87 E CA 1.061 57.411 56.400 -0.084 0.000 0.806 87 E CB -0.013 29.671 29.700 -0.027 0.000 0.750 87 E HN 0.885 nan 8.360 nan 0.000 0.458 88 E N 0.150 120.324 120.200 -0.043 0.000 2.070 88 E HA -0.233 4.117 4.350 0.000 0.000 0.197 88 E C 2.125 178.711 176.600 -0.023 0.000 1.004 88 E CA 1.129 57.514 56.400 -0.027 0.000 0.805 88 E CB -0.064 29.618 29.700 -0.031 0.000 0.744 88 E HN 0.180 nan 8.360 nan 0.000 0.451 89 L N 1.076 122.265 121.223 -0.057 0.000 2.141 89 L HA -0.140 4.200 4.340 0.000 0.000 0.209 89 L C 2.147 178.988 176.870 -0.049 0.000 1.094 89 L CA 1.514 56.312 54.840 -0.071 0.000 0.763 89 L CB -0.156 41.830 42.059 -0.121 0.000 0.908 89 L HN -0.011 nan 8.230 nan 0.000 0.437 90 R N -1.304 119.177 120.500 -0.032 0.000 2.075 90 R HA -0.148 4.192 4.340 0.000 0.000 0.232 90 R C 2.111 178.552 176.300 0.235 0.000 1.126 90 R CA 1.414 57.566 56.100 0.086 0.000 0.963 90 R CB -0.671 29.701 30.300 0.121 0.000 0.858 90 R HN 0.265 nan 8.270 nan 0.000 0.435 91 L N 0.936 122.262 121.223 0.172 0.000 2.056 91 L HA -0.058 4.282 4.340 0.000 0.000 0.207 91 L C 2.310 179.318 176.870 0.230 0.000 1.078 91 L CA 1.734 56.700 54.840 0.209 0.000 0.749 91 L CB -0.629 41.460 42.059 0.049 0.000 0.901 91 L HN 0.119 nan 8.230 nan 0.000 0.433 92 A N -0.924 121.973 122.820 0.128 0.000 1.940 92 A HA -0.257 4.063 4.320 0.000 0.000 0.219 92 A C 2.481 180.183 177.584 0.197 0.000 1.176 92 A CA 2.007 54.115 52.037 0.118 0.000 0.631 92 A CB -1.169 17.851 19.000 0.032 0.000 0.814 92 A HN 0.658 nan 8.150 nan 0.000 0.446 93 S N -1.023 114.756 115.700 0.131 0.000 2.440 93 S HA -0.124 4.346 4.470 0.000 0.000 0.238 93 S C 1.233 175.859 174.600 0.043 0.000 1.010 93 S CA 1.268 59.520 58.200 0.086 0.000 0.972 93 S CB -0.769 62.402 63.200 -0.048 0.000 0.774 93 S HN 0.407 nan 8.310 nan 0.000 0.501 94 F N 1.865 121.885 119.950 0.117 0.000 2.731 94 F HA 0.230 4.757 4.527 0.000 0.000 0.304 94 F C 1.748 177.551 175.800 0.004 0.000 1.133 94 F CA -0.748 57.218 58.000 -0.058 0.000 1.380 94 F CB -0.878 37.931 39.000 -0.317 0.000 1.079 94 F HN 0.385 nan 8.300 nan 0.000 0.550 95 Y N 0.628 121.020 120.300 0.153 0.000 2.193 95 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 95 Y C 1.394 177.371 175.900 0.128 0.000 1.166 95 Y CA 1.491 59.659 58.100 0.114 0.000 1.181 95 Y CB -0.833 37.669 38.460 0.070 0.000 0.976 95 Y HN 0.180 nan 8.280 nan 0.000 0.520 96 D N -1.125 118.800 120.400 -0.792 0.000 2.525 96 D HA -0.054 4.586 4.640 0.000 0.000 0.229 96 D C -0.051 176.156 176.300 -0.156 0.000 1.202 96 D CA -0.680 53.008 54.000 -0.520 0.000 0.828 96 D CB -1.182 39.133 40.800 -0.808 0.000 1.008 96 D HN 0.595 nan 8.370 nan 0.000 0.493 97 W N 2.521 123.610 121.300 -0.350 0.000 2.295 97 W HA 0.154 4.814 4.660 0.000 0.000 0.335 97 W C -2.258 174.141 176.519 -0.200 0.000 1.351 97 W CA -1.322 55.787 57.345 -0.395 0.000 1.273 97 W CB 0.645 29.990 29.460 -0.192 0.000 1.214 97 W HN -0.068 nan 8.180 nan 0.000 0.563 98 P HA -0.060 nan 4.420 nan 0.000 0.268 98 P C 0.774 177.860 177.300 -0.357 0.000 1.205 98 P CA 0.282 63.136 63.100 -0.409 0.000 0.771 98 P CB 0.601 32.040 31.700 -0.436 0.000 0.858 99 L N 1.433 122.550 121.223 -0.177 0.000 2.456 99 L HA -0.096 4.244 4.340 0.000 0.000 0.224 99 L C 1.826 178.628 176.870 -0.113 0.000 1.148 99 L CA 1.564 56.342 54.840 -0.103 0.000 0.825 99 L CB -1.148 40.878 42.059 -0.054 0.000 0.937 99 L HN 0.488 nan 8.230 nan 0.000 0.450 100 T N -2.873 111.585 114.554 -0.160 0.000 3.081 100 T HA 0.249 4.599 4.350 0.000 0.000 0.255 100 T C 1.016 175.617 174.700 -0.165 0.000 1.113 100 T CA 0.243 62.262 62.100 -0.135 0.000 1.082 100 T CB -0.068 68.725 68.868 -0.126 0.000 0.939 100 T HN 0.212 nan 8.240 nan 0.000 0.506 101 A N 1.522 124.165 122.820 -0.296 0.000 2.448 101 A HA 0.323 4.643 4.320 0.000 0.000 0.239 101 A C 0.875 178.435 177.584 -0.040 0.000 1.080 101 A CA -0.326 51.528 52.037 -0.305 0.000 0.779 101 A CB 0.245 18.733 19.000 -0.853 0.000 1.026 101 A HN 0.512 nan 8.150 nan 0.000 0.499 102 E N -0.397 119.845 120.200 0.070 0.000 2.562 102 E HA 0.259 4.609 4.350 0.000 0.000 0.214 102 E C -1.016 175.672 176.600 0.147 0.000 0.979 102 E CA 0.075 56.538 56.400 0.106 0.000 1.002 102 E CB 0.949 30.708 29.700 0.098 0.000 1.048 102 E HN 0.345 nan 8.360 nan 0.000 0.488 103 V N 2.984 123.017 119.914 0.199 0.000 2.709 103 V HA 0.310 4.430 4.120 0.000 0.000 0.308 103 V C -2.487 173.600 176.094 -0.011 0.000 1.062 103 V CA -2.130 60.219 62.300 0.082 0.000 0.901 103 V CB 2.189 34.021 31.823 0.014 0.000 1.003 103 V HN -0.015 nan 8.190 nan 0.000 0.425 104 P HA 0.302 nan 4.420 nan 0.000 0.279 104 P C -2.424 174.479 177.300 -0.662 0.000 1.239 104 P CA -1.799 61.135 63.100 -0.277 0.000 0.789 104 P CB 0.949 32.539 31.700 -0.183 0.000 0.933 105 P HA -0.239 nan 4.420 nan 0.000 0.218 105 P C 1.519 178.236 177.300 -0.971 0.000 1.154 105 P CA 1.633 63.795 63.100 -1.563 0.000 0.872 105 P CB 0.004 30.988 31.700 -1.193 0.000 0.790 106 E N -0.360 119.522 120.200 -0.530 0.000 2.070 106 E HA -0.199 4.151 4.350 0.000 0.000 0.197 106 E C 1.888 178.321 176.600 -0.278 0.000 1.004 106 E CA 1.167 57.380 56.400 -0.312 0.000 0.805 106 E CB -0.562 29.027 29.700 -0.185 0.000 0.744 106 E HN 0.166 nan 8.360 nan 0.000 0.451 107 L N 0.345 121.394 121.223 -0.289 0.000 2.093 107 L HA -0.158 4.182 4.340 0.000 0.000 0.208 107 L C 2.598 179.300 176.870 -0.280 0.000 1.085 107 L CA 0.557 55.271 54.840 -0.210 0.000 0.755 107 L CB -0.290 41.680 42.059 -0.148 0.000 0.904 107 L HN 0.239 nan 8.230 nan 0.000 0.435 108 L N -0.282 120.657 121.223 -0.473 0.000 2.005 108 L HA -0.155 4.185 4.340 0.000 0.000 0.207 108 L C 2.906 179.681 176.870 -0.159 0.000 1.072 108 L CA 1.281 55.876 54.840 -0.409 0.000 0.744 108 L CB -0.705 40.864 42.059 -0.817 0.000 0.895 108 L HN 0.193 nan 8.230 nan 0.000 0.433 109 A N -0.004 122.666 122.820 -0.249 0.000 1.917 109 A HA -0.249 4.071 4.320 0.000 0.000 0.219 109 A C 2.483 180.046 177.584 -0.034 0.000 1.182 109 A CA 1.931 53.959 52.037 -0.016 0.000 0.633 109 A CB -0.863 18.122 19.000 -0.025 0.000 0.819 109 A HN 0.432 nan 8.150 nan 0.000 0.448 110 A N -0.626 122.144 122.820 -0.083 0.000 1.972 110 A HA 0.238 4.558 4.320 0.000 0.000 0.219 110 A C 2.074 179.601 177.584 -0.094 0.000 1.169 110 A CA 1.736 53.771 52.037 -0.003 0.000 0.635 110 A CB -0.617 18.404 19.000 0.036 0.000 0.810 110 A HN 1.181 nan 8.150 nan 0.000 0.446 111 A N -1.910 120.634 122.820 -0.460 0.000 2.415 111 A HA 0.468 4.788 4.320 0.000 0.000 0.248 111 A C 1.506 178.753 177.584 -0.562 0.000 1.299 111 A CA 0.932 52.228 52.037 -1.235 0.000 0.899 111 A CB -0.921 17.303 19.000 -1.292 0.000 0.997 111 A HN 1.801 nan 8.150 nan 0.000 0.506 112 G N -1.682 107.043 108.800 -0.126 0.000 2.176 112 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 112 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 112 G C -0.125 174.761 174.900 -0.023 0.000 0.986 112 G CA 0.027 45.112 45.100 -0.025 0.000 0.643 112 G HN 0.315 nan 8.290 nan 0.000 0.522 113 F N 0.961 121.000 119.950 0.148 0.000 2.399 113 F HA 0.761 5.288 4.527 0.000 0.000 0.334 113 F C 0.559 176.507 175.800 0.246 0.000 1.097 113 F CA -1.358 56.717 58.000 0.126 0.000 1.076 113 F CB 1.000 40.024 39.000 0.041 0.000 1.162 113 F HN 0.225 nan 8.300 nan 0.000 0.495 114 F N -0.384 119.684 119.950 0.196 0.000 2.620 114 F HA 0.509 5.036 4.527 0.000 0.000 0.320 114 F C -0.886 174.720 175.800 -0.324 0.000 1.069 114 F CA -1.137 56.782 58.000 -0.136 0.000 0.953 114 F CB 1.230 40.131 39.000 -0.165 0.000 1.322 114 F HN 0.518 nan 8.300 nan 0.000 0.479 115 H N 0.840 119.413 119.070 -0.828 0.000 2.527 115 H HA 0.211 4.767 4.556 0.000 0.000 0.321 115 H C 0.475 175.590 175.328 -0.355 0.000 1.087 115 H CA 0.224 55.865 56.048 -0.678 0.000 1.337 115 H CB 2.088 31.310 29.762 -0.900 0.000 1.440 115 H HN 0.972 nan 8.280 nan 0.000 0.490 116 T N 0.802 114.972 114.554 -0.639 0.000 3.100 116 T HA 0.150 4.500 4.350 0.000 0.000 0.253 116 T C 1.389 175.701 174.700 -0.647 0.000 1.118 116 T CA 0.463 62.273 62.100 -0.483 0.000 1.058 116 T CB 0.171 68.865 68.868 -0.290 0.000 0.953 116 T HN 0.851 nan 8.240 nan 0.000 0.515 117 G N 1.079 109.139 108.800 -1.233 0.000 2.157 117 G HA2 -0.169 3.791 3.960 0.000 0.000 0.239 117 G HA3 -0.169 3.791 3.960 0.000 0.000 0.239 117 G C -0.229 174.197 174.900 -0.791 0.000 0.982 117 G CA -0.086 44.452 45.100 -0.937 0.000 0.650 117 G HN 0.714 nan 8.290 nan 0.000 0.527 118 H N 0.237 119.106 119.070 -0.334 0.000 2.658 118 H HA 0.529 5.085 4.556 0.000 0.000 0.337 118 H C 0.905 176.220 175.328 -0.022 0.000 1.009 118 H CA 0.046 56.024 56.048 -0.116 0.000 1.231 118 H CB 1.587 31.283 29.762 -0.110 0.000 1.508 118 H HN 0.387 nan 8.280 nan 0.000 0.517 119 Q N 0.835 120.697 119.800 0.104 0.000 1.302 119 Q HA -0.260 4.080 4.340 0.000 0.000 0.395 119 Q C 0.447 176.462 176.000 0.025 0.000 0.988 119 Q CA 1.907 57.723 55.803 0.021 0.000 0.601 119 Q CB -0.593 28.146 28.738 0.002 0.000 4.766 119 Q HN 0.896 nan 8.270 nan 0.000 0.569 120 D N 0.098 120.450 120.400 -0.080 0.000 2.460 120 D HA 0.134 4.774 4.640 0.000 0.000 0.229 120 D C -0.751 175.733 176.300 0.307 0.000 1.170 120 D CA -0.075 53.831 54.000 -0.156 0.000 0.827 120 D CB -0.163 40.382 40.800 -0.425 0.000 0.973 120 D HN 0.275 nan 8.370 nan 0.000 0.496 121 K N 0.474 121.023 120.400 0.248 0.000 2.416 121 K HA 0.302 4.622 4.320 0.000 0.000 0.283 121 K C 0.216 176.941 176.600 0.208 0.000 1.037 121 K CA -0.353 56.042 56.287 0.180 0.000 0.995 121 K CB 1.632 34.157 32.500 0.042 0.000 0.938 121 K HN 0.142 nan 8.250 nan 0.000 0.475 122 V N 0.328 120.325 119.914 0.137 0.000 3.001 122 V HA 0.627 4.747 4.120 0.000 0.000 0.314 122 V C -0.622 175.349 176.094 -0.206 0.000 1.099 122 V CA -1.192 61.069 62.300 -0.064 0.000 0.989 122 V CB 2.036 33.883 31.823 0.040 0.000 1.040 122 V HN 0.701 nan 8.190 nan 0.000 0.434 123 R N 1.209 121.422 120.500 -0.479 0.000 2.750 123 R HA 0.601 4.941 4.340 0.000 0.000 0.281 123 R C -1.046 175.239 176.300 -0.024 0.000 0.972 123 R CA -0.490 55.411 56.100 -0.332 0.000 0.912 123 R CB 1.978 31.930 30.300 -0.580 0.000 1.187 123 R HN 0.987 nan 8.270 nan 0.000 0.464 124 C N 4.402 123.799 119.300 0.162 0.000 2.629 124 C HA 0.110 4.571 4.460 0.000 0.000 0.410 124 C C 2.065 177.240 174.990 0.309 0.000 1.339 124 C CA -0.576 58.502 59.018 0.099 0.000 1.810 124 C CB -1.303 26.395 27.740 -0.070 0.000 2.549 124 C HN 0.924 nan 8.230 nan 0.000 0.589 125 F N 4.705 124.859 119.950 0.341 0.000 2.250 125 F HA -0.032 4.495 4.527 0.000 0.000 0.301 125 F C 1.324 177.306 175.800 0.304 0.000 1.077 125 F CA 1.478 59.728 58.000 0.416 0.000 1.348 125 F CB -0.832 38.249 39.000 0.136 0.000 1.040 125 F HN 0.586 nan 8.300 nan 0.000 0.509 126 F N 1.321 120.680 119.950 -0.984 0.000 2.208 126 F HA 0.011 4.538 4.527 0.000 0.000 0.282 126 F C 2.561 178.236 175.800 -0.209 0.000 1.071 126 F CA 1.313 58.853 58.000 -0.766 0.000 1.228 126 F CB -0.691 37.782 39.000 -0.877 0.000 1.088 126 F HN 0.195 nan 8.300 nan 0.000 0.512 127 C N -1.605 117.811 119.300 0.192 0.000 2.697 127 C HA 0.213 4.673 4.460 0.000 0.000 0.267 127 C C 1.494 176.566 174.990 0.137 0.000 1.278 127 C CA 0.036 59.168 59.018 0.191 0.000 1.708 127 C CB -1.930 25.953 27.740 0.237 0.000 1.860 127 C HN 0.725 nan 8.230 nan 0.000 0.589 128 Y N 0.907 121.197 120.300 -0.017 0.000 4.897 128 Y HA -0.233 4.317 4.550 -0.000 0.000 0.263 128 Y C 1.076 176.905 175.900 -0.118 0.000 0.945 128 Y CA 0.770 58.887 58.100 0.029 0.000 1.858 128 Y CB -1.466 36.975 38.460 -0.031 0.000 1.296 128 Y HN 0.579 nan 8.280 nan 0.000 0.490 129 G N 1.537 110.101 108.800 -0.393 0.000 2.254 129 G HA2 0.385 4.345 3.960 0.000 0.000 0.253 129 G HA3 0.385 4.345 3.960 0.000 0.000 0.253 129 G C 0.556 175.131 174.900 -0.540 0.000 1.246 129 G CA 0.298 44.661 45.100 -1.229 0.000 0.946 129 G HN 0.908 nan 8.290 nan 0.000 0.474 130 G N 1.088 109.798 108.800 -0.150 0.000 2.372 130 G HA2 0.591 4.551 3.960 0.000 0.000 0.323 130 G HA3 0.591 4.551 3.960 0.000 0.000 0.323 130 G C -0.580 174.364 174.900 0.074 0.000 1.152 130 G CA -0.628 44.459 45.100 -0.021 0.000 0.906 130 G HN 0.628 nan 8.290 nan 0.000 0.460 131 L N 1.312 122.504 121.223 -0.051 0.000 2.422 131 L HA 0.613 4.953 4.340 0.000 0.000 0.264 131 L C -0.037 176.731 176.870 -0.171 0.000 0.984 131 L CA -0.853 53.815 54.840 -0.288 0.000 0.819 131 L CB 2.547 44.291 42.059 -0.526 0.000 1.330 131 L HN 0.835 nan 8.230 nan 0.000 0.410 132 Q N -0.271 119.329 119.800 -0.333 0.000 2.991 132 Q HA 0.573 4.913 4.340 0.000 0.000 0.322 132 Q C -0.549 175.251 176.000 -0.333 0.000 0.978 132 Q CA -0.872 54.840 55.803 -0.153 0.000 0.787 132 Q CB 1.811 30.508 28.738 -0.069 0.000 1.492 132 Q HN 0.417 nan 8.270 nan 0.000 0.498 133 S N -0.706 114.921 115.700 -0.122 0.000 3.631 133 S HA -0.159 4.311 4.470 0.000 0.000 0.366 133 S C -1.018 173.503 174.600 -0.132 0.000 0.993 133 S CA 0.748 58.879 58.200 -0.116 0.000 1.167 133 S CB -1.655 61.455 63.200 -0.150 0.000 0.909 133 S HN 0.449 nan 8.310 nan 0.000 0.478 134 W N 2.061 123.342 121.300 -0.031 0.000 2.210 134 W HA 0.409 5.069 4.660 0.000 0.000 0.330 134 W C 0.776 177.304 176.519 0.014 0.000 1.334 134 W CA -0.158 57.197 57.345 0.017 0.000 1.227 134 W CB 0.429 29.946 29.460 0.095 0.000 1.178 134 W HN -0.007 nan 8.180 nan 0.000 0.560 135 K N 2.756 123.292 120.400 0.226 0.000 2.208 135 K HA 0.343 4.663 4.320 0.000 0.000 0.247 135 K C -0.179 176.517 176.600 0.161 0.000 0.953 135 K CA -1.591 54.779 56.287 0.139 0.000 0.837 135 K CB 1.301 33.846 32.500 0.076 0.000 1.131 135 K HN 0.457 nan 8.250 nan 0.000 0.431 136 R N 0.207 120.773 120.500 0.110 0.000 2.494 136 R HA -0.014 4.326 4.340 0.000 0.000 0.291 136 R C 0.655 177.014 176.300 0.099 0.000 0.953 136 R CA 1.874 58.031 56.100 0.095 0.000 1.098 136 R CB -0.428 29.909 30.300 0.062 0.000 0.911 136 R HN 0.898 nan 8.270 nan 0.000 0.407 137 G N 3.096 111.961 108.800 0.108 0.000 2.176 137 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 137 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 137 G C -0.391 174.596 174.900 0.146 0.000 0.979 137 G CA 0.167 45.331 45.100 0.107 0.000 0.641 137 G HN 0.691 nan 8.290 nan 0.000 0.530 138 D N 0.947 121.466 120.400 0.200 0.000 2.425 138 D HA 0.426 5.066 4.640 0.000 0.000 0.247 138 D C 0.085 176.564 176.300 0.298 0.000 1.147 138 D CA 0.263 54.431 54.000 0.281 0.000 0.879 138 D CB 1.130 42.196 40.800 0.443 0.000 1.179 138 D HN 0.288 nan 8.370 nan 0.000 0.456 139 D N 2.582 123.169 120.400 0.313 0.000 2.359 139 D HA 0.225 4.865 4.640 0.000 0.000 0.230 139 D C -1.813 174.755 176.300 0.447 0.000 1.118 139 D CA -2.027 52.168 54.000 0.325 0.000 0.844 139 D CB 1.490 42.475 40.800 0.308 0.000 1.059 139 D HN -0.039 nan 8.370 nan 0.000 0.493 140 P HA -0.152 nan 4.420 nan 0.000 0.216 140 P C 0.913 178.576 177.300 0.605 0.000 1.154 140 P CA 1.278 64.669 63.100 0.486 0.000 0.865 140 P CB 0.052 31.825 31.700 0.122 0.000 0.789 141 W N -0.699 120.884 121.300 0.472 0.000 2.388 141 W HA -0.134 4.526 4.660 0.000 0.000 0.294 141 W C 2.415 179.250 176.519 0.526 0.000 1.212 141 W CA 1.266 58.877 57.345 0.444 0.000 1.271 141 W CB -1.103 28.505 29.460 0.246 0.000 1.126 141 W HN -0.089 nan 8.180 nan 0.000 0.535 142 T N -0.060 114.911 114.554 0.696 0.000 2.777 142 T HA -0.170 4.180 4.350 0.000 0.000 0.266 142 T C 1.455 176.412 174.700 0.429 0.000 1.040 142 T CA 1.348 63.742 62.100 0.490 0.000 1.141 142 T CB -0.215 68.868 68.868 0.357 0.000 0.868 142 T HN 0.059 nan 8.240 nan 0.000 0.444 143 E N 0.498 121.006 120.200 0.514 0.000 2.107 143 E HA -0.080 4.270 4.350 0.000 0.000 0.191 143 E C 1.943 178.928 176.600 0.642 0.000 0.982 143 E CA 0.839 57.539 56.400 0.500 0.000 0.809 143 E CB -0.433 29.516 29.700 0.415 0.000 0.756 143 E HN 0.675 nan 8.360 nan 0.000 0.459 144 H N 0.488 119.993 119.070 0.725 0.000 2.319 144 H HA -0.140 4.416 4.556 0.000 0.000 0.297 144 H C 2.000 177.670 175.328 0.570 0.000 1.097 144 H CA 1.537 58.061 56.048 0.793 0.000 1.285 144 H CB 0.247 30.425 29.762 0.693 0.000 1.368 144 H HN 0.196 nan 8.280 nan 0.000 0.495 145 A N 0.730 123.926 122.820 0.626 0.000 1.898 145 A HA -0.132 4.188 4.320 0.000 0.000 0.216 145 A C 2.216 179.969 177.584 0.282 0.000 1.181 145 A CA 1.351 53.641 52.037 0.421 0.000 0.620 145 A CB -0.270 18.947 19.000 0.362 0.000 0.819 145 A HN 0.368 nan 8.150 nan 0.000 0.442 146 K N -1.457 118.964 120.400 0.036 0.000 2.009 146 K HA -0.220 4.100 4.320 0.000 0.000 0.210 146 K C 1.778 178.153 176.600 -0.376 0.000 1.049 146 K CA 1.998 58.045 56.287 -0.400 0.000 0.929 146 K CB -0.265 31.918 32.500 -0.530 0.000 0.714 146 K HN 0.748 nan 8.250 nan 0.000 0.440 147 W N -0.965 120.226 121.300 -0.180 0.000 2.630 147 W HA 0.106 4.766 4.660 -0.000 0.000 0.271 147 W C 0.293 176.474 176.519 -0.563 0.000 1.244 147 W CA -0.234 56.773 57.345 -0.562 0.000 1.353 147 W CB 0.408 29.199 29.460 -1.116 0.000 1.080 147 W HN -0.116 nan 8.180 nan 0.000 0.594 148 F N 0.477 120.738 119.950 0.518 0.000 2.564 148 F HA 0.335 4.862 4.527 -0.000 0.000 0.329 148 F C -1.816 174.187 175.800 0.339 0.000 1.458 148 F CA -2.898 55.363 58.000 0.435 0.000 1.117 148 F CB -0.126 39.190 39.000 0.526 0.000 1.383 148 F HN -0.268 nan 8.300 nan 0.000 0.571 149 P HA -0.059 nan 4.420 nan 0.000 0.225 149 P C 1.594 178.971 177.300 0.127 0.000 1.148 149 P CA 1.075 64.279 63.100 0.173 0.000 0.779 149 P CB 0.304 31.940 31.700 -0.106 0.000 0.780 150 G N -0.637 108.266 108.800 0.172 0.000 2.920 150 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 150 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 150 G C 0.370 175.360 174.900 0.151 0.000 1.159 150 G CA -0.180 45.001 45.100 0.135 0.000 0.784 150 G HN 0.385 nan 8.290 nan 0.000 0.535 151 C N 0.985 120.407 119.300 0.204 0.000 2.648 151 C HA 0.254 4.714 4.460 0.000 0.000 0.415 151 C C 1.951 176.950 174.990 0.015 0.000 1.366 151 C CA -0.217 58.907 59.018 0.177 0.000 1.756 151 C CB 0.086 27.985 27.740 0.264 0.000 2.549 151 C HN 0.641 nan 8.230 nan 0.000 0.597 152 Q N 3.022 122.762 119.800 -0.099 0.000 2.230 152 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 152 Q C 1.483 177.252 176.000 -0.386 0.000 0.963 152 Q CA 1.418 57.058 55.803 -0.272 0.000 0.866 152 Q CB -0.034 28.497 28.738 -0.344 0.000 0.931 152 Q HN 0.974 nan 8.270 nan 0.000 0.452 153 F N 1.052 120.621 119.950 -0.635 0.000 2.163 153 F HA -0.161 4.366 4.527 0.000 0.000 0.297 153 F C 1.845 177.575 175.800 -0.118 0.000 1.094 153 F CA 0.692 58.472 58.000 -0.367 0.000 1.290 153 F CB -0.207 38.632 39.000 -0.268 0.000 1.017 153 F HN 0.039 nan 8.300 nan 0.000 0.483 154 L N 0.493 121.615 121.223 -0.170 0.000 1.990 154 L HA -0.198 4.142 4.340 0.000 0.000 0.213 154 L C 2.268 178.979 176.870 -0.264 0.000 1.072 154 L CA 2.044 56.762 54.840 -0.203 0.000 0.755 154 L CB -1.344 40.627 42.059 -0.145 0.000 0.889 154 L HN 0.354 nan 8.230 nan 0.000 0.432 155 L N -0.154 120.961 121.223 -0.181 0.000 1.989 155 L HA -0.229 4.111 4.340 0.000 0.000 0.211 155 L C 2.746 179.487 176.870 -0.214 0.000 1.071 155 L CA 2.278 57.027 54.840 -0.153 0.000 0.749 155 L CB -0.895 41.103 42.059 -0.101 0.000 0.890 155 L HN 0.368 nan 8.230 nan 0.000 0.431 156 R N -0.636 119.720 120.500 -0.241 0.000 2.105 156 R HA -0.102 4.238 4.340 0.000 0.000 0.239 156 R C 2.204 178.314 176.300 -0.318 0.000 1.135 156 R CA 1.866 57.826 56.100 -0.234 0.000 0.967 156 R CB -0.475 29.704 30.300 -0.201 0.000 0.861 156 R HN 0.566 nan 8.270 nan 0.000 0.442 157 S N -0.140 115.265 115.700 -0.492 0.000 2.395 157 S HA 0.041 4.511 4.470 0.000 0.000 0.225 157 S C 1.262 175.469 174.600 -0.655 0.000 1.027 157 S CA 0.901 58.735 58.200 -0.610 0.000 0.965 157 S CB 0.112 62.778 63.200 -0.889 0.000 0.812 157 S HN 0.205 nan 8.310 nan 0.000 0.482 158 K N 0.435 120.439 120.400 -0.659 0.000 2.399 158 K HA 0.357 4.677 4.320 0.000 0.000 0.196 158 K C 0.983 177.376 176.600 -0.345 0.000 1.103 158 K CA 0.591 56.469 56.287 -0.682 0.000 0.986 158 K CB 0.111 31.997 32.500 -1.023 0.000 0.952 158 K HN 0.382 nan 8.250 nan 0.000 0.541 159 G N 1.987 110.651 108.800 -0.226 0.000 2.733 159 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 159 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 159 G C 0.271 175.155 174.900 -0.027 0.000 1.373 159 G CA 0.071 45.105 45.100 -0.110 0.000 0.838 159 G HN 0.128 nan 8.290 nan 0.000 0.588 160 Q N -0.193 119.594 119.800 -0.022 0.000 2.172 160 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 160 Q C 2.343 178.351 176.000 0.013 0.000 0.964 160 Q CA 2.490 58.290 55.803 -0.005 0.000 0.855 160 Q CB -0.176 28.550 28.738 -0.020 0.000 0.918 160 Q HN 0.784 nan 8.270 nan 0.000 0.444 161 E N -1.338 118.872 120.200 0.016 0.000 2.077 161 E HA -0.231 4.119 4.350 0.000 0.000 0.193 161 E C 1.609 178.231 176.600 0.037 0.000 0.989 161 E CA 1.079 57.489 56.400 0.017 0.000 0.800 161 E CB -0.236 29.471 29.700 0.012 0.000 0.746 161 E HN 0.556 nan 8.360 nan 0.000 0.452 162 Y N 0.999 121.265 120.300 -0.057 0.000 2.145 162 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 162 Y C 1.901 177.788 175.900 -0.022 0.000 1.145 162 Y CA 1.928 59.997 58.100 -0.052 0.000 1.148 162 Y CB -0.133 38.271 38.460 -0.094 0.000 0.981 162 Y HN 0.017 nan 8.280 nan 0.000 0.507 163 I N 0.288 120.918 120.570 0.100 0.000 2.179 163 I HA -0.348 3.822 4.170 0.000 0.000 0.242 163 I C 1.953 178.072 176.117 0.003 0.000 1.088 163 I CA 1.526 62.862 61.300 0.060 0.000 1.357 163 I CB -0.606 37.447 38.000 0.089 0.000 1.051 163 I HN 0.263 nan 8.210 nan 0.000 0.409 164 N N 1.083 119.767 118.700 -0.026 0.000 2.104 164 N HA -0.233 4.507 4.740 0.000 0.000 0.190 164 N C 1.627 177.110 175.510 -0.045 0.000 1.024 164 N CA 1.635 54.664 53.050 -0.035 0.000 0.853 164 N CB -0.743 37.723 38.487 -0.036 0.000 1.008 164 N HN 0.363 nan 8.380 nan 0.000 0.424 165 N N 0.588 119.234 118.700 -0.091 0.000 2.120 165 N HA -0.003 4.737 4.740 0.000 0.000 0.188 165 N C 1.610 177.009 175.510 -0.184 0.000 1.024 165 N CA 0.763 53.744 53.050 -0.115 0.000 0.852 165 N CB -0.132 38.283 38.487 -0.120 0.000 1.003 165 N HN 0.209 nan 8.380 nan 0.000 0.424 166 I N -0.100 120.288 120.570 -0.304 0.000 2.208 166 I HA -0.294 3.876 4.170 0.000 0.000 0.245 166 I C 1.945 177.621 176.117 -0.735 0.000 1.097 166 I CA 1.132 62.101 61.300 -0.552 0.000 1.363 166 I CB -0.382 37.281 38.000 -0.561 0.000 1.051 166 I HN 0.399 nan 8.210 nan 0.000 0.413 167 H N 0.088 118.915 119.070 -0.404 0.000 2.428 167 H HA -0.022 4.534 4.556 0.000 0.000 0.296 167 H C 2.360 177.586 175.328 -0.170 0.000 1.062 167 H CA 1.143 57.018 56.048 -0.289 0.000 1.350 167 H CB 0.183 29.833 29.762 -0.186 0.000 1.403 167 H HN 0.335 nan 8.280 nan 0.000 0.533 168 L N 0.478 121.681 121.223 -0.033 0.000 2.072 168 L HA -0.121 4.219 4.340 0.000 0.000 0.205 168 L C 2.905 179.774 176.870 -0.002 0.000 1.079 168 L CA 1.501 56.333 54.840 -0.014 0.000 0.752 168 L CB -0.435 41.614 42.059 -0.017 0.000 0.906 168 L HN 0.353 nan 8.230 nan 0.000 0.436 169 T N -3.813 110.744 114.554 0.006 0.000 2.737 169 T HA -0.205 4.145 4.350 0.000 0.000 0.265 169 T C 1.780 176.571 174.700 0.151 0.000 1.038 169 T CA 1.194 63.345 62.100 0.085 0.000 1.144 169 T CB -0.595 68.353 68.868 0.133 0.000 0.866 169 T HN 0.246 nan 8.240 nan 0.000 0.434 170 H N 1.907 120.908 119.070 -0.114 0.000 2.518 170 H HA 0.126 4.682 4.556 0.000 0.000 0.289 170 H C 2.505 177.771 175.328 -0.104 0.000 1.051 170 H CA 1.073 57.041 56.048 -0.133 0.000 1.280 170 H CB -0.464 29.166 29.762 -0.221 0.000 1.380 170 H HN 0.658 nan 8.280 nan 0.000 0.566 171 S N -0.620 115.106 115.700 0.043 0.000 2.540 171 S HA 0.170 4.640 4.470 0.000 0.000 0.218 171 S C 0.706 175.308 174.600 0.004 0.000 0.977 171 S CA -0.421 57.785 58.200 0.010 0.000 0.918 171 S CB 0.068 63.272 63.200 0.007 0.000 0.806 171 S HN 0.107 nan 8.310 nan 0.000 0.496 172 L N 0.000 121.227 121.223 0.006 0.000 2.949 172 L HA 0.000 4.340 4.340 0.000 0.000 0.249 172 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 172 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502