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 2zfz_1_C DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 93 G C 0.000 174.901 174.900 0.001 0.000 0.000 93 G CA 0.000 45.101 45.100 0.002 0.000 0.000 94 T N 1.240 115.794 114.554 0.001 0.000 2.857 94 T HA 0.013 4.363 4.350 0.001 0.000 0.266 94 T C 1.782 176.484 174.700 0.003 0.000 1.048 94 T CA 1.593 63.695 62.100 0.002 0.000 1.139 94 T CB -0.187 68.678 68.868 -0.006 0.000 0.874 94 T HN 0.215 nan 8.240 nan 0.000 0.455 95 D N 1.037 121.438 120.400 0.001 0.000 2.097 95 D HA -0.064 4.577 4.640 0.001 0.000 0.195 95 D C 2.318 178.618 176.300 0.001 0.000 0.989 95 D CA 0.883 54.884 54.000 0.002 0.000 0.827 95 D CB -0.156 40.645 40.800 0.002 0.000 0.966 95 D HN 0.236 nan 8.370 nan 0.000 0.456 96 R N -0.026 120.472 120.500 -0.003 0.000 2.073 96 R HA -0.124 4.217 4.340 0.001 0.000 0.234 96 R C 2.450 178.734 176.300 -0.027 0.000 1.134 96 R CA 1.223 57.316 56.100 -0.011 0.000 0.952 96 R CB -0.335 29.958 30.300 -0.012 0.000 0.850 96 R HN 0.231 nan 8.270 nan 0.000 0.433 97 M N -0.014 119.574 119.600 -0.021 0.000 2.080 97 M HA -0.162 4.318 4.480 0.001 0.000 0.260 97 M C 2.077 178.380 176.300 0.005 0.000 1.068 97 M CA 2.190 57.479 55.300 -0.017 0.000 1.109 97 M CB -0.188 32.425 32.600 0.022 0.000 1.342 97 M HN 0.270 nan 8.290 nan 0.000 0.405 98 A N 0.479 123.310 122.820 0.019 0.000 1.930 98 A HA -0.155 4.166 4.320 0.001 0.000 0.217 98 A C 2.089 179.683 177.584 0.016 0.000 1.175 98 A CA 1.516 53.571 52.037 0.030 0.000 0.627 98 A CB -0.654 18.360 19.000 0.023 0.000 0.815 98 A HN 0.593 nan 8.150 nan 0.000 0.443 99 R N -0.585 119.918 120.500 0.005 0.000 2.091 99 R HA -0.084 4.256 4.340 0.001 0.000 0.238 99 R C 1.911 178.210 176.300 -0.001 0.000 1.136 99 R CA 1.592 57.695 56.100 0.004 0.000 0.959 99 R CB -0.494 29.809 30.300 0.004 0.000 0.856 99 R HN 0.522 nan 8.270 nan 0.000 0.437 100 L N 0.656 121.863 121.223 -0.025 0.000 2.275 100 L HA -0.137 4.203 4.340 0.001 0.000 0.215 100 L C 2.175 179.026 176.870 -0.033 0.000 1.119 100 L CA 0.693 55.505 54.840 -0.047 0.000 0.790 100 L CB -0.301 41.671 42.059 -0.146 0.000 0.919 100 L HN 0.222 nan 8.230 nan 0.000 0.443 101 L N -0.510 120.704 121.223 -0.015 0.000 2.046 101 L HA -0.123 4.217 4.340 0.001 0.000 0.208 101 L C 2.738 179.610 176.870 0.003 0.000 1.077 101 L CA 1.271 56.108 54.840 -0.005 0.000 0.747 101 L CB -1.335 40.747 42.059 0.039 0.000 0.896 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 G N 0.865 109.672 108.800 0.011 0.000 2.599 102 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 102 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 102 G C 1.430 176.337 174.900 0.012 0.000 1.193 102 G CA 1.339 46.447 45.100 0.013 0.000 0.778 102 G HN 0.580 nan 8.290 nan 0.000 0.589 103 E N 0.203 120.412 120.200 0.016 0.000 2.190 103 E HA 0.093 4.443 4.350 0.001 0.000 0.191 103 E C 2.394 179.005 176.600 0.020 0.000 0.978 103 E CA 0.373 56.786 56.400 0.023 0.000 0.839 103 E CB -0.255 29.468 29.700 0.038 0.000 0.787 103 E HN 0.516 nan 8.360 nan 0.000 0.473 104 L N 0.516 121.745 121.223 0.009 0.000 2.590 104 L HA 0.273 4.614 4.340 0.001 0.000 0.227 104 L C 1.199 178.054 176.870 -0.025 0.000 1.099 104 L CA -0.089 54.752 54.840 0.002 0.000 0.872 104 L CB 0.474 42.532 42.059 -0.001 0.000 1.088 104 L HN 0.062 nan 8.230 nan 0.000 0.479 105 L N 1.017 122.222 121.223 -0.030 0.000 2.270 105 L HA 0.171 4.512 4.340 0.001 0.000 0.286 105 L C 0.968 177.824 176.870 -0.023 0.000 1.059 105 L CA -0.179 54.634 54.840 -0.045 0.000 0.839 105 L CB 1.746 43.779 42.059 -0.043 0.000 1.221 105 L HN -0.074 nan 8.230 nan 0.000 0.431 106 V N 2.636 122.535 119.914 -0.025 0.000 2.407 106 V HA -0.033 4.087 4.120 0.001 0.000 0.245 106 V C 0.895 176.982 176.094 -0.012 0.000 1.041 106 V CA 1.285 63.577 62.300 -0.014 0.000 1.040 106 V CB 0.168 31.983 31.823 -0.013 0.000 0.671 106 V HN 0.905 nan 8.190 nan 0.000 0.455 107 S N -1.305 114.383 115.700 -0.020 0.000 2.595 107 S HA 0.554 5.024 4.470 0.001 0.000 0.270 107 S C -0.633 173.956 174.600 -0.019 0.000 1.145 107 S CA -0.116 58.077 58.200 -0.012 0.000 0.825 107 S CB 2.088 65.284 63.200 -0.008 0.000 1.107 107 S HN 0.408 nan 8.310 nan 0.000 0.461 108 T N -1.114 113.440 114.554 -0.001 0.000 2.907 108 T HA 0.854 5.205 4.350 0.001 0.000 0.292 108 T C -1.320 173.388 174.700 0.014 0.000 1.043 108 T CA -0.354 61.750 62.100 0.007 0.000 1.003 108 T CB 1.960 70.857 68.868 0.048 0.000 1.084 108 T HN 0.762 nan 8.240 nan 0.000 0.483 109 D N -0.555 119.854 120.400 0.015 0.000 2.768 109 D HA 0.461 5.102 4.640 0.001 0.000 0.327 109 D C -1.858 174.455 176.300 0.022 0.000 1.302 109 D CA -0.116 53.894 54.000 0.016 0.000 0.897 109 D CB 2.456 43.259 40.800 0.006 0.000 1.420 109 D HN 0.921 nan 8.370 nan 0.000 0.494 110 D N -1.187 119.224 120.400 0.019 0.000 2.622 110 D HA 0.468 5.109 4.640 0.001 0.000 0.255 110 D C -1.517 174.792 176.300 0.014 0.000 1.246 110 D CA -0.415 53.598 54.000 0.022 0.000 0.795 110 D CB 1.609 42.426 40.800 0.029 0.000 1.369 110 D HN 0.162 nan 8.370 nan 0.000 0.425 111 S N -0.185 115.523 115.700 0.013 0.000 2.626 111 S HA 0.570 5.041 4.470 0.001 0.000 0.275 111 S C 0.438 175.044 174.600 0.010 0.000 1.175 111 S CA 0.797 59.002 58.200 0.010 0.000 0.982 111 S CB 0.700 63.904 63.200 0.006 0.000 1.093 111 S HN 1.360 nan 8.310 nan 0.000 0.472 112 G N 5.275 114.081 108.800 0.009 0.000 2.622 112 G HA2 -0.340 3.620 3.960 0.001 0.000 0.307 112 G HA3 -0.340 3.620 3.960 0.001 0.000 0.307 112 G C 0.406 175.312 174.900 0.011 0.000 1.226 112 G CA 0.744 45.849 45.100 0.008 0.000 0.997 112 G HN 0.769 nan 8.290 nan 0.000 0.551 113 N N 1.059 119.765 118.700 0.010 0.000 2.515 113 N HA 0.218 4.959 4.740 0.001 0.000 0.191 113 N C 0.421 175.942 175.510 0.020 0.000 1.182 113 N CA 0.508 53.566 53.050 0.013 0.000 0.879 113 N CB -0.086 38.407 38.487 0.010 0.000 0.984 113 N HN 0.486 nan 8.380 nan 0.000 0.453 114 L N 0.209 121.444 121.223 0.020 0.000 2.322 114 L HA 0.646 4.987 4.340 0.001 0.000 0.281 114 L C -0.113 176.778 176.870 0.035 0.000 1.014 114 L CA -1.104 53.751 54.840 0.025 0.000 0.815 114 L CB 1.735 43.802 42.059 0.013 0.000 1.247 114 L HN -0.127 nan 8.230 nan 0.000 0.421 115 A N 3.528 126.382 122.820 0.056 0.000 2.290 115 A HA 0.689 5.010 4.320 0.001 0.000 0.310 115 A C -0.459 177.136 177.584 0.018 0.000 1.202 115 A CA -0.426 51.654 52.037 0.071 0.000 0.837 115 A CB 1.094 20.199 19.000 0.176 0.000 1.139 115 A HN 0.435 nan 8.150 nan 0.000 0.509 116 V N 4.367 124.280 119.914 -0.000 0.000 2.350 116 V HA 0.302 4.423 4.120 0.001 0.000 0.285 116 V C -0.847 175.214 176.094 -0.056 0.000 1.014 116 V CA -0.406 61.876 62.300 -0.030 0.000 0.831 116 V CB 0.885 32.698 31.823 -0.017 0.000 1.000 116 V HN 0.715 nan 8.190 nan 0.000 0.433 117 L N 6.398 127.558 121.223 -0.106 0.000 2.295 117 L HA 0.658 4.998 4.340 0.001 0.000 0.285 117 L C 0.243 177.050 176.870 -0.106 0.000 1.035 117 L CA -0.264 54.488 54.840 -0.147 0.000 0.806 117 L CB 1.458 43.350 42.059 -0.279 0.000 1.214 117 L HN 0.454 nan 8.230 nan 0.000 0.426 118 R N 1.322 121.775 120.500 -0.080 0.000 2.589 118 R HA 0.782 5.122 4.340 0.001 0.000 0.293 118 R C -0.157 176.111 176.300 -0.054 0.000 0.963 118 R CA -0.514 55.552 56.100 -0.056 0.000 0.905 118 R CB 1.855 32.134 30.300 -0.035 0.000 1.144 118 R HN 0.784 nan 8.270 nan 0.000 0.459 119 T N -0.995 113.534 114.554 -0.042 0.000 2.907 119 T HA 0.636 4.986 4.350 0.001 0.000 0.290 119 T C -2.658 172.037 174.700 -0.009 0.000 1.066 119 T CA -2.380 59.703 62.100 -0.028 0.000 1.012 119 T CB 2.114 70.965 68.868 -0.027 0.000 1.184 119 T HN 0.136 nan 8.240 nan 0.000 0.522 120 P HA 0.266 nan 4.420 nan 0.000 0.269 120 P C -2.569 174.738 177.300 0.012 0.000 1.217 120 P CA -0.896 62.209 63.100 0.009 0.000 0.783 120 P CB -0.758 30.952 31.700 0.017 0.000 0.898 121 P HA -0.011 nan 4.420 nan 0.000 0.262 121 P C 1.011 178.323 177.300 0.021 0.000 1.182 121 P CA 1.680 64.787 63.100 0.013 0.000 0.761 121 P CB -0.085 31.620 31.700 0.009 0.000 0.795 122 G N 2.950 111.767 108.800 0.029 0.000 2.205 122 G HA2 -0.333 3.627 3.960 0.001 0.000 0.261 122 G HA3 -0.333 3.627 3.960 0.001 0.000 0.261 122 G C 0.958 175.898 174.900 0.066 0.000 0.980 122 G CA 0.313 45.439 45.100 0.043 0.000 0.632 122 G HN 0.712 nan 8.290 nan 0.000 0.533 123 A N 0.104 122.962 122.820 0.063 0.000 2.275 123 A HA 0.751 5.072 4.320 0.001 0.000 0.212 123 A C 2.479 180.120 177.584 0.095 0.000 1.201 123 A CA 1.494 53.592 52.037 0.101 0.000 0.843 123 A CB -0.388 18.666 19.000 0.090 0.000 0.873 123 A HN 1.689 nan 8.150 nan 0.000 0.492 124 A N -0.359 122.488 122.820 0.045 0.000 1.883 124 A HA -0.223 4.098 4.320 0.001 0.000 0.217 124 A C 2.014 179.560 177.584 -0.064 0.000 1.186 124 A CA 1.652 53.666 52.037 -0.040 0.000 0.624 124 A CB -0.924 18.022 19.000 -0.090 0.000 0.822 124 A HN 0.640 nan 8.150 nan 0.000 0.444 125 H N -2.884 116.214 119.070 0.046 0.000 2.423 125 H HA -0.133 4.423 4.556 0.001 0.000 0.297 125 H C 1.921 177.314 175.328 0.109 0.000 1.075 125 H CA 1.823 57.906 56.048 0.059 0.000 1.342 125 H CB -0.206 29.589 29.762 0.054 0.000 1.395 125 H HN 0.781 nan 8.280 nan 0.000 0.530 126 Y N 0.536 120.886 120.300 0.083 0.000 2.184 126 Y HA -0.192 4.359 4.550 0.000 0.000 0.290 126 Y C 2.562 178.468 175.900 0.010 0.000 1.129 126 Y CA 0.610 58.736 58.100 0.044 0.000 1.144 126 Y CB -0.040 38.438 38.460 0.030 0.000 0.995 126 Y HN 0.061 nan 8.280 nan 0.000 0.513 127 L N 0.880 122.046 121.223 -0.096 0.000 2.056 127 L HA -0.070 4.270 4.340 0.001 0.000 0.207 127 L C 2.430 179.205 176.870 -0.159 0.000 1.078 127 L CA 2.071 56.791 54.840 -0.200 0.000 0.749 127 L CB -1.207 40.763 42.059 -0.148 0.000 0.901 127 L HN 0.256 nan 8.230 nan 0.000 0.433 128 A N -1.458 121.291 122.820 -0.118 0.000 1.940 128 A HA -0.249 4.072 4.320 0.001 0.000 0.219 128 A C 2.532 180.085 177.584 -0.051 0.000 1.176 128 A CA 1.951 53.925 52.037 -0.106 0.000 0.631 128 A CB -1.171 17.740 19.000 -0.148 0.000 0.814 128 A HN 0.548 nan 8.150 nan 0.000 0.446 129 S N -0.532 115.158 115.700 -0.016 0.000 2.370 129 S HA -0.078 4.392 4.470 0.001 0.000 0.226 129 S C 2.140 176.721 174.600 -0.031 0.000 1.033 129 S CA 1.668 59.876 58.200 0.013 0.000 1.011 129 S CB -0.431 62.812 63.200 0.072 0.000 0.852 129 S HN 0.824 nan 8.310 nan 0.000 0.457 130 A N 1.080 123.839 122.820 -0.102 0.000 1.929 130 A HA 0.105 4.425 4.320 0.001 0.000 0.216 130 A C 2.084 179.644 177.584 -0.040 0.000 1.176 130 A CA 1.176 53.151 52.037 -0.103 0.000 0.628 130 A CB -0.648 18.235 19.000 -0.195 0.000 0.816 130 A HN 0.611 nan 8.150 nan 0.000 0.444 131 I N 0.108 120.660 120.570 -0.030 0.000 2.179 131 I HA -0.260 3.910 4.170 0.001 0.000 0.242 131 I C 1.909 178.048 176.117 0.036 0.000 1.088 131 I CA 1.562 62.884 61.300 0.036 0.000 1.357 131 I CB -0.545 37.476 38.000 0.036 0.000 1.051 131 I HN 0.247 nan 8.210 nan 0.000 0.409 132 D N 0.585 120.994 120.400 0.016 0.000 2.104 132 D HA -0.220 4.420 4.640 0.001 0.000 0.194 132 D C 2.194 178.505 176.300 0.018 0.000 0.994 132 D CA 1.137 55.149 54.000 0.020 0.000 0.830 132 D CB -0.443 40.369 40.800 0.019 0.000 0.959 132 D HN 0.252 nan 8.370 nan 0.000 0.452 133 R N 0.770 121.277 120.500 0.012 0.000 2.120 133 R HA -0.065 4.276 4.340 0.001 0.000 0.234 133 R C 1.911 178.217 176.300 0.010 0.000 1.123 133 R CA 1.228 57.335 56.100 0.011 0.000 0.975 133 R CB -0.107 30.197 30.300 0.006 0.000 0.866 133 R HN 0.102 nan 8.270 nan 0.000 0.446 134 A N 0.639 123.467 122.820 0.013 0.000 2.067 134 A HA 0.134 4.454 4.320 0.001 0.000 0.219 134 A C 1.265 178.856 177.584 0.012 0.000 1.158 134 A CA 1.013 53.058 52.037 0.014 0.000 0.661 134 A CB -0.280 18.735 19.000 0.024 0.000 0.801 134 A HN 0.532 nan 8.150 nan 0.000 0.452 135 A N -1.168 121.662 122.820 0.016 0.000 2.560 135 A HA -0.143 4.178 4.320 0.001 0.000 0.299 135 A C 0.208 177.796 177.584 0.005 0.000 1.484 135 A CA 0.786 52.831 52.037 0.012 0.000 0.749 135 A CB -2.479 16.526 19.000 0.008 0.000 1.072 135 A HN 0.622 nan 8.150 nan 0.000 0.426 136 L N -0.751 120.475 121.223 0.006 0.000 2.499 136 L HA 0.086 4.427 4.340 0.001 0.000 0.273 136 L C -0.679 176.182 176.870 -0.014 0.000 1.195 136 L CA -1.200 53.632 54.840 -0.014 0.000 0.882 136 L CB 0.112 42.151 42.059 -0.033 0.000 1.133 136 L HN 0.202 nan 8.230 nan 0.000 0.483 137 P HA -0.174 nan 4.420 nan 0.000 0.219 137 P C 1.002 178.290 177.300 -0.020 0.000 1.146 137 P CA 1.036 64.125 63.100 -0.018 0.000 0.808 137 P CB 0.209 31.896 31.700 -0.022 0.000 0.779 138 Q N -1.313 118.467 119.800 -0.034 0.000 2.436 138 Q HA 0.038 4.379 4.340 0.001 0.000 0.209 138 Q C 0.210 176.203 176.000 -0.013 0.000 0.965 138 Q CA 0.561 56.342 55.803 -0.036 0.000 0.910 138 Q CB -0.169 28.524 28.738 -0.075 0.000 0.980 138 Q HN 0.113 nan 8.270 nan 0.000 0.491 139 V N 0.405 120.320 119.914 0.002 0.000 2.378 139 V HA 0.118 4.239 4.120 0.001 0.000 0.288 139 V C 0.858 176.966 176.094 0.024 0.000 1.016 139 V CA -0.346 61.972 62.300 0.030 0.000 0.840 139 V CB 1.740 33.602 31.823 0.065 0.000 0.994 139 V HN -0.080 nan 8.190 nan 0.000 0.431 140 V N 3.907 123.835 119.914 0.023 0.000 2.379 140 V HA 0.283 4.404 4.120 0.001 0.000 0.245 140 V C 1.171 177.277 176.094 0.019 0.000 1.044 140 V CA 1.905 64.216 62.300 0.017 0.000 1.036 140 V CB -0.426 31.406 31.823 0.014 0.000 0.664 140 V HN 1.017 nan 8.190 nan 0.000 0.453 141 G N -0.955 107.859 108.800 0.024 0.000 2.349 141 G HA2 0.515 4.476 3.960 0.001 0.000 0.294 141 G HA3 0.515 4.476 3.960 0.001 0.000 0.294 141 G C -0.938 173.973 174.900 0.018 0.000 1.380 141 G CA 0.162 45.274 45.100 0.021 0.000 0.811 141 G HN 0.296 nan 8.290 nan 0.000 0.519 142 T N -2.057 112.500 114.554 0.004 0.000 2.906 142 T HA 0.758 5.108 4.350 0.001 0.000 0.295 142 T C -0.932 173.749 174.700 -0.032 0.000 1.061 142 T CA -0.670 61.419 62.100 -0.019 0.000 1.000 142 T CB 2.083 70.927 68.868 -0.039 0.000 1.103 142 T HN 0.990 nan 8.240 nan 0.000 0.486 143 I N 1.837 122.376 120.570 -0.053 0.000 2.436 143 I HA 0.678 4.848 4.170 0.001 0.000 0.289 143 I C -0.361 175.672 176.117 -0.140 0.000 1.010 143 I CA -1.051 60.208 61.300 -0.069 0.000 1.098 143 I CB 1.339 39.321 38.000 -0.029 0.000 1.266 143 I HN 1.070 nan 8.210 nan 0.000 0.434 144 A N 5.140 127.795 122.820 -0.276 0.000 2.301 144 A HA 0.766 5.086 4.320 0.001 0.000 0.312 144 A C 0.249 177.664 177.584 -0.281 0.000 1.182 144 A CA 0.043 51.825 52.037 -0.424 0.000 0.826 144 A CB 1.215 19.666 19.000 -0.915 0.000 1.134 144 A HN 0.884 nan 8.150 nan 0.000 0.501 145 G N 0.295 109.011 108.800 -0.139 0.000 3.387 145 G HA2 0.320 4.281 3.960 0.001 0.000 0.195 145 G HA3 0.320 4.281 3.960 0.001 0.000 0.195 145 G C 0.444 175.362 174.900 0.030 0.000 1.853 145 G CA 1.004 46.094 45.100 -0.017 0.000 0.879 145 G HN 0.668 nan 8.290 nan 0.000 0.651 146 D N -1.405 119.009 120.400 0.024 0.000 2.716 146 D HA 0.058 4.698 4.640 0.001 0.000 0.273 146 D C 1.051 177.363 176.300 0.019 0.000 1.024 146 D CA 0.919 54.946 54.000 0.044 0.000 0.944 146 D CB 0.471 41.294 40.800 0.038 0.000 1.186 146 D HN 0.283 nan 8.370 nan 0.000 0.485 147 D N -1.109 119.290 120.400 -0.002 0.000 2.540 147 D HA 0.168 4.808 4.640 0.001 0.000 0.229 147 D C -0.608 175.673 176.300 -0.032 0.000 1.250 147 D CA -0.052 53.941 54.000 -0.011 0.000 0.817 147 D CB 0.465 41.262 40.800 -0.005 0.000 1.060 147 D HN -0.077 nan 8.370 nan 0.000 0.508 148 T N 0.497 115.025 114.554 -0.044 0.000 2.916 148 T HA 0.588 4.939 4.350 0.001 0.000 0.298 148 T C -0.411 174.236 174.700 -0.089 0.000 1.031 148 T CA -0.558 61.506 62.100 -0.060 0.000 0.993 148 T CB 1.915 70.758 68.868 -0.042 0.000 1.045 148 T HN 0.016 nan 8.240 nan 0.000 0.454 149 I N 2.629 123.134 120.570 -0.109 0.000 2.465 149 I HA 0.430 4.600 4.170 0.001 0.000 0.291 149 I C -1.114 174.942 176.117 -0.100 0.000 1.014 149 I CA -1.077 60.145 61.300 -0.130 0.000 1.093 149 I CB 1.897 39.792 38.000 -0.174 0.000 1.267 149 I HN 0.278 nan 8.210 nan 0.000 0.431 150 L N 7.112 128.289 121.223 -0.078 0.000 2.264 150 L HA 0.428 4.768 4.340 0.001 0.000 0.289 150 L C -0.378 176.471 176.870 -0.036 0.000 1.044 150 L CA -0.297 54.515 54.840 -0.046 0.000 0.807 150 L CB 1.510 43.552 42.059 -0.029 0.000 1.192 150 L HN 0.265 nan 8.230 nan 0.000 0.425 151 V N 5.505 125.412 119.914 -0.013 0.000 2.347 151 V HA 0.375 4.495 4.120 0.001 0.000 0.280 151 V C -0.115 176.010 176.094 0.051 0.000 1.021 151 V CA -0.838 61.482 62.300 0.033 0.000 0.847 151 V CB 1.665 33.550 31.823 0.103 0.000 0.990 151 V HN 0.375 nan 8.190 nan 0.000 0.444 152 V N 4.874 124.812 119.914 0.040 0.000 2.385 152 V HA 0.545 4.666 4.120 0.001 0.000 0.269 152 V C 0.796 176.912 176.094 0.036 0.000 1.043 152 V CA -0.396 61.923 62.300 0.031 0.000 0.906 152 V CB 1.240 33.074 31.823 0.019 0.000 0.995 152 V HN 0.973 nan 8.190 nan 0.000 0.467 153 A N 5.501 128.340 122.820 0.033 0.000 2.401 153 A HA 0.479 4.799 4.320 0.001 0.000 0.259 153 A C 0.470 178.061 177.584 0.013 0.000 1.103 153 A CA -0.382 51.670 52.037 0.024 0.000 0.789 153 A CB 0.091 19.102 19.000 0.020 0.000 1.035 153 A HN 0.878 nan 8.150 nan 0.000 0.491 154 R N 2.484 122.987 120.500 0.006 0.000 2.296 154 R HA 0.166 4.506 4.340 0.001 0.000 0.323 154 R C -0.388 175.911 176.300 -0.002 0.000 1.067 154 R CA -0.085 56.016 56.100 0.002 0.000 0.946 154 R CB 0.168 30.468 30.300 -0.001 0.000 0.991 154 R HN 0.821 nan 8.270 nan 0.000 0.448 155 E N 5.344 125.543 120.200 -0.000 0.000 2.481 155 E HA -0.046 4.304 4.350 0.001 0.000 0.263 155 E C -1.482 175.115 176.600 -0.005 0.000 0.992 155 E CA -0.993 55.406 56.400 -0.002 0.000 0.938 155 E CB 0.569 30.269 29.700 -0.001 0.000 0.933 155 E HN 0.557 nan 8.360 nan 0.000 0.453 156 P HA 0.016 nan 4.420 nan 0.000 0.257 156 P C -0.419 176.876 177.300 -0.008 0.000 1.281 156 P CA -0.007 63.090 63.100 -0.006 0.000 0.826 156 P CB 0.315 32.011 31.700 -0.007 0.000 1.237 157 T N 1.487 116.034 114.554 -0.011 0.000 2.928 157 T HA 0.231 4.581 4.350 0.001 0.000 0.305 157 T C 0.801 175.497 174.700 -0.007 0.000 1.035 157 T CA 0.388 62.480 62.100 -0.014 0.000 1.145 157 T CB 0.393 69.247 68.868 -0.023 0.000 0.963 157 T HN 0.266 nan 8.240 nan 0.000 0.545 158 T N -0.068 114.483 114.554 -0.005 0.000 2.927 158 T HA 0.528 4.878 4.350 0.001 0.000 0.281 158 T C 1.761 176.467 174.700 0.010 0.000 0.998 158 T CA -0.457 61.644 62.100 0.002 0.000 1.019 158 T CB 1.441 70.311 68.868 0.002 0.000 1.061 158 T HN 0.502 nan 8.240 nan 0.000 0.518 159 G N 0.320 109.131 108.800 0.019 0.000 2.442 159 G HA2 -0.060 3.900 3.960 0.001 0.000 0.219 159 G HA3 -0.060 3.900 3.960 0.001 0.000 0.219 159 G C 1.688 176.610 174.900 0.037 0.000 1.141 159 G CA 0.772 45.893 45.100 0.035 0.000 0.763 159 G HN 1.100 nan 8.290 nan 0.000 0.554 160 A N 0.301 123.134 122.820 0.023 0.000 1.933 160 A HA -0.063 4.257 4.320 0.001 0.000 0.218 160 A C 2.341 179.934 177.584 0.014 0.000 1.175 160 A CA 1.911 53.961 52.037 0.021 0.000 0.628 160 A CB -0.359 18.649 19.000 0.012 0.000 0.814 160 A HN 0.466 nan 8.150 nan 0.000 0.444 161 Q N -0.535 119.265 119.800 0.001 0.000 2.079 161 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 161 Q C 2.101 178.078 176.000 -0.039 0.000 0.974 161 Q CA 1.155 56.947 55.803 -0.018 0.000 0.840 161 Q CB -0.273 28.450 28.738 -0.025 0.000 0.898 161 Q HN 0.637 nan 8.270 nan 0.000 0.430 162 L N 0.268 121.473 121.223 -0.029 0.000 2.012 162 L HA -0.247 4.094 4.340 0.001 0.000 0.210 162 L C 2.476 179.360 176.870 0.023 0.000 1.073 162 L CA 1.119 55.922 54.840 -0.063 0.000 0.748 162 L CB -0.590 41.494 42.059 0.041 0.000 0.891 162 L HN 0.275 nan 8.230 nan 0.000 0.431 163 A N 0.039 122.934 122.820 0.125 0.000 1.883 163 A HA -0.189 4.131 4.320 0.001 0.000 0.217 163 A C 2.349 180.003 177.584 0.118 0.000 1.186 163 A CA 1.894 54.041 52.037 0.183 0.000 0.624 163 A CB -1.334 17.730 19.000 0.107 0.000 0.822 163 A HN 0.482 nan 8.150 nan 0.000 0.444 164 G N -0.902 107.922 108.800 0.040 0.000 2.442 164 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 164 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 164 G C 1.637 176.525 174.900 -0.020 0.000 1.141 164 G CA 1.240 46.347 45.100 0.012 0.000 0.763 164 G HN 0.495 nan 8.290 nan 0.000 0.554 165 M N -0.551 118.993 119.600 -0.093 0.000 2.065 165 M HA -0.052 4.428 4.480 0.001 0.000 0.259 165 M C 2.319 178.515 176.300 -0.173 0.000 1.069 165 M CA 1.611 56.795 55.300 -0.193 0.000 1.110 165 M CB -0.245 32.147 32.600 -0.347 0.000 1.328 165 M HN 0.220 nan 8.290 nan 0.000 0.405 166 F N 1.003 120.944 119.950 -0.014 0.000 2.134 166 F HA -0.188 4.339 4.527 0.000 0.000 0.299 166 F C 2.553 178.345 175.800 -0.014 0.000 1.097 166 F CA 1.278 59.268 58.000 -0.016 0.000 1.264 166 F CB -0.872 38.117 39.000 -0.019 0.000 1.001 166 F HN 0.214 nan 8.300 nan 0.000 0.479 167 E N 0.064 120.362 120.200 0.163 0.000 2.077 167 E HA -0.239 4.112 4.350 0.001 0.000 0.193 167 E C 2.095 178.727 176.600 0.053 0.000 0.989 167 E CA 0.957 57.410 56.400 0.089 0.000 0.800 167 E CB -0.770 28.967 29.700 0.062 0.000 0.746 167 E HN 0.481 nan 8.360 nan 0.000 0.452 168 N N 0.868 119.586 118.700 0.030 0.000 2.166 168 N HA -0.126 4.614 4.740 0.001 0.000 0.186 168 N C 1.952 177.470 175.510 0.014 0.000 1.019 168 N CA 0.617 53.673 53.050 0.010 0.000 0.856 168 N CB 0.020 38.499 38.487 -0.012 0.000 0.993 168 N HN 0.154 nan 8.380 nan 0.000 0.426 169 L N 0.624 121.862 121.223 0.025 0.000 2.376 169 L HA 0.019 4.359 4.340 0.001 0.000 0.219 169 L C 1.867 178.763 176.870 0.043 0.000 1.133 169 L CA 0.128 54.986 54.840 0.031 0.000 0.816 169 L CB -0.273 41.810 42.059 0.040 0.000 0.933 169 L HN 0.175 nan 8.230 nan 0.000 0.449 170 R N 0.000 120.531 120.500 0.052 0.000 2.786 170 R HA 0.000 4.340 4.340 0.001 0.000 0.208 170 R CA 0.000 56.126 56.100 0.043 0.000 0.921 170 R CB 0.000 30.326 30.300 0.043 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535