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_E 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 -0.000 0.000 0.000 93 G C 0.000 174.911 174.900 0.019 0.000 0.000 93 G CA 0.000 45.111 45.100 0.018 0.000 0.000 94 T N 1.604 116.165 114.554 0.013 0.000 2.788 94 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 94 T C 1.801 176.509 174.700 0.014 0.000 1.044 94 T CA 1.904 64.011 62.100 0.012 0.000 1.139 94 T CB -0.360 68.505 68.868 -0.005 0.000 0.867 94 T HN 0.228 nan 8.240 nan 0.000 0.454 95 D N 0.789 121.195 120.400 0.010 0.000 2.127 95 D HA -0.114 4.526 4.640 -0.000 0.000 0.190 95 D C 2.283 178.591 176.300 0.013 0.000 1.000 95 D CA 1.210 55.215 54.000 0.010 0.000 0.839 95 D CB -0.228 40.578 40.800 0.009 0.000 0.955 95 D HN 0.210 nan 8.370 nan 0.000 0.446 96 R N -0.421 120.088 120.500 0.016 0.000 2.096 96 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 96 R C 2.278 178.583 176.300 0.009 0.000 1.139 96 R CA 1.474 57.585 56.100 0.018 0.000 0.952 96 R CB -0.246 30.069 30.300 0.025 0.000 0.854 96 R HN 0.218 nan 8.270 nan 0.000 0.436 97 M N -0.208 119.400 119.600 0.014 0.000 2.132 97 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 97 M C 2.042 178.348 176.300 0.009 0.000 1.065 97 M CA 2.027 57.332 55.300 0.008 0.000 1.122 97 M CB -0.395 32.233 32.600 0.046 0.000 1.365 97 M HN 0.269 nan 8.290 nan 0.000 0.411 98 A N 1.676 124.511 122.820 0.024 0.000 1.933 98 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 98 A C 2.028 179.617 177.584 0.007 0.000 1.175 98 A CA 1.948 54.000 52.037 0.026 0.000 0.628 98 A CB -0.781 18.231 19.000 0.021 0.000 0.814 98 A HN 0.755 nan 8.150 nan 0.000 0.444 99 R N -0.111 120.390 120.500 0.001 0.000 2.237 99 R HA 0.097 4.437 4.340 -0.000 0.000 0.219 99 R C 1.435 177.723 176.300 -0.020 0.000 1.080 99 R CA 1.249 57.347 56.100 -0.003 0.000 0.995 99 R CB -0.649 29.654 30.300 0.005 0.000 0.875 99 R HN 0.458 nan 8.270 nan 0.000 0.462 100 L N 0.939 122.132 121.223 -0.049 0.000 2.376 100 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 100 L C 2.158 178.970 176.870 -0.096 0.000 1.133 100 L CA 0.585 55.359 54.840 -0.110 0.000 0.816 100 L CB -0.330 41.596 42.059 -0.223 0.000 0.933 100 L HN 0.183 nan 8.230 nan 0.000 0.449 101 L N -0.407 120.784 121.223 -0.053 0.000 2.093 101 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 101 L C 2.709 179.559 176.870 -0.033 0.000 1.085 101 L CA 1.204 56.019 54.840 -0.041 0.000 0.755 101 L CB -1.161 40.899 42.059 0.001 0.000 0.904 101 L HN 0.309 nan 8.230 nan 0.000 0.435 102 G N -0.192 108.596 108.800 -0.020 0.000 2.446 102 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 102 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 102 G C 1.509 176.399 174.900 -0.017 0.000 1.168 102 G CA 0.985 46.078 45.100 -0.012 0.000 0.771 102 G HN 0.446 nan 8.290 nan 0.000 0.551 103 E N -0.391 119.795 120.200 -0.023 0.000 2.086 103 E HA 0.088 4.438 4.350 -0.000 0.000 0.190 103 E C 2.378 178.959 176.600 -0.032 0.000 0.975 103 E CA 0.287 56.677 56.400 -0.016 0.000 0.813 103 E CB -0.063 29.639 29.700 0.002 0.000 0.768 103 E HN 0.455 nan 8.360 nan 0.000 0.457 104 L N 0.456 121.635 121.223 -0.073 0.000 2.515 104 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 104 L C 0.526 177.341 176.870 -0.091 0.000 1.079 104 L CA -0.290 54.492 54.840 -0.096 0.000 0.857 104 L CB 0.480 42.419 42.059 -0.199 0.000 1.050 104 L HN 0.117 nan 8.230 nan 0.000 0.476 105 L N 0.388 121.561 121.223 -0.082 0.000 2.302 105 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 105 L C 0.865 177.704 176.870 -0.051 0.000 1.090 105 L CA 0.311 55.102 54.840 -0.082 0.000 0.866 105 L CB 1.048 43.059 42.059 -0.078 0.000 1.244 105 L HN -0.197 nan 8.230 nan 0.000 0.435 106 V N 2.416 122.300 119.914 -0.049 0.000 2.379 106 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 106 V C 1.002 177.079 176.094 -0.028 0.000 1.044 106 V CA 1.446 63.727 62.300 -0.032 0.000 1.036 106 V CB -0.530 31.277 31.823 -0.027 0.000 0.664 106 V HN 0.923 nan 8.190 nan 0.000 0.453 107 S N -1.380 114.298 115.700 -0.037 0.000 2.595 107 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 107 S C -0.662 173.915 174.600 -0.038 0.000 1.145 107 S CA -0.095 58.088 58.200 -0.027 0.000 0.825 107 S CB 2.136 65.324 63.200 -0.020 0.000 1.107 107 S HN 0.452 nan 8.310 nan 0.000 0.461 108 T N -1.041 113.502 114.554 -0.018 0.000 2.906 108 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 108 T C -1.446 173.256 174.700 0.002 0.000 1.061 108 T CA -0.390 61.703 62.100 -0.012 0.000 1.000 108 T CB 2.009 70.893 68.868 0.028 0.000 1.103 108 T HN 0.767 nan 8.240 nan 0.000 0.486 109 D N -0.472 119.930 120.400 0.005 0.000 2.692 109 D HA 0.433 5.072 4.640 -0.000 0.000 0.303 109 D C -1.895 174.414 176.300 0.016 0.000 1.278 109 D CA -0.125 53.880 54.000 0.008 0.000 0.852 109 D CB 2.590 43.389 40.800 -0.001 0.000 1.375 109 D HN 0.920 nan 8.370 nan 0.000 0.453 110 D N -1.068 119.341 120.400 0.014 0.000 2.622 110 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 110 D C -1.474 174.833 176.300 0.012 0.000 1.246 110 D CA -0.415 53.596 54.000 0.019 0.000 0.795 110 D CB 1.776 42.592 40.800 0.027 0.000 1.369 110 D HN 0.161 nan 8.370 nan 0.000 0.425 111 S N -0.277 115.430 115.700 0.012 0.000 2.592 111 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 111 S C 0.443 175.049 174.600 0.009 0.000 1.169 111 S CA 0.709 58.913 58.200 0.008 0.000 0.958 111 S CB 0.841 64.044 63.200 0.005 0.000 1.095 111 S HN 1.323 nan 8.310 nan 0.000 0.471 112 G N 4.985 113.790 108.800 0.008 0.000 2.651 112 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.315 112 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.315 112 G C 0.510 175.416 174.900 0.011 0.000 1.258 112 G CA 0.813 45.918 45.100 0.008 0.000 1.002 112 G HN 1.380 nan 8.290 nan 0.000 0.551 113 N N 1.217 119.923 118.700 0.011 0.000 2.370 113 N HA 0.188 4.928 4.740 -0.000 0.000 0.198 113 N C 0.451 175.972 175.510 0.020 0.000 1.156 113 N CA 0.466 53.524 53.050 0.013 0.000 0.839 113 N CB -0.148 38.345 38.487 0.011 0.000 0.989 113 N HN 0.631 nan 8.380 nan 0.000 0.468 114 L N 0.319 121.554 121.223 0.020 0.000 2.346 114 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 114 L C -0.301 176.589 176.870 0.033 0.000 1.006 114 L CA -1.208 53.647 54.840 0.024 0.000 0.817 114 L CB 1.962 44.029 42.059 0.012 0.000 1.272 114 L HN -0.052 nan 8.230 nan 0.000 0.421 115 A N 3.131 125.980 122.820 0.049 0.000 2.292 115 A HA 0.727 5.047 4.320 -0.000 0.000 0.319 115 A C -0.526 177.061 177.584 0.004 0.000 1.206 115 A CA -0.483 51.588 52.037 0.056 0.000 0.835 115 A CB 1.215 20.305 19.000 0.150 0.000 1.164 115 A HN 0.422 nan 8.150 nan 0.000 0.505 116 V N 4.102 124.008 119.914 -0.013 0.000 2.328 116 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 116 V C -0.720 175.329 176.094 -0.074 0.000 1.021 116 V CA -0.395 61.879 62.300 -0.043 0.000 0.838 116 V CB 0.734 32.540 31.823 -0.027 0.000 0.999 116 V HN 0.696 nan 8.190 nan 0.000 0.447 117 L N 6.576 127.723 121.223 -0.127 0.000 2.282 117 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 117 L C 0.306 177.102 176.870 -0.125 0.000 1.033 117 L CA -0.197 54.540 54.840 -0.171 0.000 0.807 117 L CB 1.319 43.190 42.059 -0.313 0.000 1.209 117 L HN 0.465 nan 8.230 nan 0.000 0.423 118 R N 1.483 121.925 120.500 -0.096 0.000 2.474 118 R HA 0.759 5.099 4.340 -0.000 0.000 0.295 118 R C -0.043 176.214 176.300 -0.072 0.000 0.980 118 R CA -0.458 55.600 56.100 -0.070 0.000 0.934 118 R CB 1.687 31.959 30.300 -0.046 0.000 1.101 118 R HN 0.775 nan 8.270 nan 0.000 0.469 119 T N -0.895 113.624 114.554 -0.058 0.000 2.887 119 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 119 T C -2.651 172.037 174.700 -0.021 0.000 1.087 119 T CA -2.340 59.731 62.100 -0.049 0.000 1.009 119 T CB 2.157 70.992 68.868 -0.055 0.000 1.203 119 T HN 0.142 nan 8.240 nan 0.000 0.518 120 P HA 0.301 nan 4.420 nan 0.000 0.271 120 P C -2.620 174.692 177.300 0.020 0.000 1.233 120 P CA -1.120 61.986 63.100 0.011 0.000 0.789 120 P CB -0.864 30.850 31.700 0.024 0.000 0.951 121 P HA 0.005 nan 4.420 nan 0.000 0.261 121 P C 0.997 178.320 177.300 0.038 0.000 1.183 121 P CA 1.705 64.819 63.100 0.023 0.000 0.761 121 P CB -0.213 31.498 31.700 0.018 0.000 0.785 122 G N 3.267 112.095 108.800 0.046 0.000 2.205 122 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.261 122 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.261 122 G C 1.014 175.975 174.900 0.102 0.000 0.980 122 G CA 0.301 45.440 45.100 0.065 0.000 0.632 122 G HN 0.689 nan 8.290 nan 0.000 0.533 123 A N 0.231 123.113 122.820 0.103 0.000 2.218 123 A HA 0.709 5.029 4.320 -0.000 0.000 0.209 123 A C 2.563 180.210 177.584 0.104 0.000 1.168 123 A CA 1.629 53.761 52.037 0.158 0.000 0.804 123 A CB -0.474 18.599 19.000 0.122 0.000 0.834 123 A HN 1.738 nan 8.150 nan 0.000 0.482 124 A N -0.291 122.560 122.820 0.050 0.000 1.873 124 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 124 A C 2.044 179.590 177.584 -0.063 0.000 1.193 124 A CA 1.735 53.748 52.037 -0.040 0.000 0.629 124 A CB -0.971 17.984 19.000 -0.075 0.000 0.826 124 A HN 0.644 nan 8.150 nan 0.000 0.447 125 H N -2.718 116.382 119.070 0.049 0.000 2.423 125 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 125 H C 1.931 177.330 175.328 0.118 0.000 1.075 125 H CA 1.711 57.795 56.048 0.061 0.000 1.342 125 H CB -0.272 29.520 29.762 0.049 0.000 1.395 125 H HN 0.803 nan 8.280 nan 0.000 0.530 126 Y N 0.582 120.932 120.300 0.083 0.000 2.133 126 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 126 Y C 2.556 178.463 175.900 0.013 0.000 1.134 126 Y CA 0.650 58.776 58.100 0.044 0.000 1.133 126 Y CB -0.096 38.382 38.460 0.030 0.000 0.987 126 Y HN 0.072 nan 8.280 nan 0.000 0.502 127 L N 1.115 122.271 121.223 -0.111 0.000 2.056 127 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 127 L C 2.461 179.266 176.870 -0.109 0.000 1.078 127 L CA 2.040 56.754 54.840 -0.209 0.000 0.749 127 L CB -1.145 40.776 42.059 -0.230 0.000 0.901 127 L HN 0.304 nan 8.230 nan 0.000 0.433 128 A N -1.672 121.100 122.820 -0.081 0.000 1.930 128 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 128 A C 2.508 180.090 177.584 -0.005 0.000 1.175 128 A CA 1.700 53.693 52.037 -0.075 0.000 0.627 128 A CB -1.045 17.874 19.000 -0.136 0.000 0.815 128 A HN 0.523 nan 8.150 nan 0.000 0.443 129 S N -0.182 115.547 115.700 0.049 0.000 2.359 129 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 129 S C 2.185 176.820 174.600 0.058 0.000 1.035 129 S CA 1.772 60.020 58.200 0.079 0.000 1.018 129 S CB -0.489 62.788 63.200 0.129 0.000 0.876 129 S HN 0.843 nan 8.310 nan 0.000 0.448 130 A N 1.384 124.229 122.820 0.042 0.000 1.902 130 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 130 A C 2.135 179.741 177.584 0.038 0.000 1.181 130 A CA 1.528 53.582 52.037 0.028 0.000 0.623 130 A CB -0.772 18.218 19.000 -0.016 0.000 0.818 130 A HN 0.643 nan 8.150 nan 0.000 0.443 131 I N -0.151 120.442 120.570 0.038 0.000 2.179 131 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 131 I C 1.900 178.061 176.117 0.074 0.000 1.088 131 I CA 1.550 62.903 61.300 0.089 0.000 1.357 131 I CB -0.606 37.447 38.000 0.087 0.000 1.051 131 I HN 0.250 nan 8.210 nan 0.000 0.409 132 D N 0.815 121.245 120.400 0.051 0.000 2.097 132 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 132 D C 2.292 178.617 176.300 0.042 0.000 0.989 132 D CA 1.065 55.093 54.000 0.046 0.000 0.827 132 D CB -0.267 40.558 40.800 0.042 0.000 0.966 132 D HN 0.190 nan 8.370 nan 0.000 0.456 133 R N 0.621 121.147 120.500 0.043 0.000 2.189 133 R HA 0.094 4.434 4.340 -0.000 0.000 0.218 133 R C 1.961 178.281 176.300 0.033 0.000 1.074 133 R CA 0.587 56.709 56.100 0.037 0.000 0.991 133 R CB -0.575 29.749 30.300 0.040 0.000 0.883 133 R HN 0.110 nan 8.270 nan 0.000 0.457 134 A N 1.200 124.043 122.820 0.038 0.000 2.121 134 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 134 A C 1.204 178.800 177.584 0.021 0.000 1.154 134 A CA 0.898 52.953 52.037 0.031 0.000 0.679 134 A CB -0.188 18.837 19.000 0.041 0.000 0.795 134 A HN 0.303 nan 8.150 nan 0.000 0.458 135 A N -1.168 121.667 122.820 0.025 0.000 2.560 135 A HA -0.145 4.175 4.320 -0.000 0.000 0.299 135 A C 0.173 177.761 177.584 0.007 0.000 1.484 135 A CA 0.831 52.879 52.037 0.018 0.000 0.749 135 A CB -2.409 16.599 19.000 0.014 0.000 1.072 135 A HN 0.587 nan 8.150 nan 0.000 0.426 136 L N 0.417 121.643 121.223 0.005 0.000 2.455 136 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 136 L C -0.220 176.639 176.870 -0.018 0.000 1.174 136 L CA -1.219 53.609 54.840 -0.020 0.000 0.869 136 L CB 0.316 42.347 42.059 -0.048 0.000 1.130 136 L HN 0.333 nan 8.230 nan 0.000 0.474 137 P HA -0.184 nan 4.420 nan 0.000 0.220 137 P C 0.759 178.047 177.300 -0.021 0.000 1.148 137 P CA 1.032 64.120 63.100 -0.019 0.000 0.803 137 P CB 0.142 31.829 31.700 -0.021 0.000 0.782 138 Q N -0.266 119.512 119.800 -0.036 0.000 2.365 138 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 138 Q C 0.108 176.099 176.000 -0.015 0.000 0.929 138 Q CA 0.321 56.104 55.803 -0.034 0.000 0.948 138 Q CB -0.334 28.371 28.738 -0.056 0.000 1.043 138 Q HN 0.098 nan 8.270 nan 0.000 0.505 139 V N 1.665 121.578 119.914 -0.001 0.000 2.378 139 V HA 0.121 4.241 4.120 -0.000 0.000 0.288 139 V C 1.183 177.292 176.094 0.025 0.000 1.016 139 V CA -0.448 61.869 62.300 0.030 0.000 0.840 139 V CB 1.706 33.565 31.823 0.060 0.000 0.994 139 V HN -0.028 nan 8.190 nan 0.000 0.431 140 V N 3.847 123.776 119.914 0.024 0.000 2.407 140 V HA 0.295 4.415 4.120 -0.000 0.000 0.245 140 V C 1.169 177.277 176.094 0.022 0.000 1.041 140 V CA 1.845 64.157 62.300 0.019 0.000 1.040 140 V CB -0.365 31.468 31.823 0.016 0.000 0.671 140 V HN 0.983 nan 8.190 nan 0.000 0.455 141 G N -0.949 107.867 108.800 0.027 0.000 2.495 141 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 141 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 141 G C -0.989 173.925 174.900 0.023 0.000 1.397 141 G CA 0.223 45.338 45.100 0.025 0.000 0.790 141 G HN 0.277 nan 8.290 nan 0.000 0.486 142 T N -1.919 112.641 114.554 0.010 0.000 2.903 142 T HA 0.750 5.100 4.350 -0.000 0.000 0.299 142 T C -0.965 173.716 174.700 -0.031 0.000 1.093 142 T CA -0.793 61.299 62.100 -0.014 0.000 1.002 142 T CB 1.950 70.801 68.868 -0.029 0.000 1.127 142 T HN 0.599 nan 8.240 nan 0.000 0.488 143 I N 1.769 122.306 120.570 -0.055 0.000 2.466 143 I HA 0.583 4.753 4.170 -0.000 0.000 0.289 143 I C 0.242 176.272 176.117 -0.146 0.000 1.026 143 I CA -0.961 60.294 61.300 -0.074 0.000 1.078 143 I CB 1.269 39.247 38.000 -0.036 0.000 1.249 143 I HN 1.048 nan 8.210 nan 0.000 0.429 144 A N 4.645 127.291 122.820 -0.291 0.000 2.290 144 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 144 A C 0.588 178.014 177.584 -0.263 0.000 1.202 144 A CA -0.035 51.741 52.037 -0.436 0.000 0.837 144 A CB 1.029 19.457 19.000 -0.954 0.000 1.139 144 A HN 0.889 nan 8.150 nan 0.000 0.509 145 G N 0.581 109.309 108.800 -0.119 0.000 3.380 145 G HA2 0.313 4.273 3.960 -0.000 0.000 0.188 145 G HA3 0.313 4.273 3.960 -0.000 0.000 0.188 145 G C 0.449 175.372 174.900 0.039 0.000 1.892 145 G CA 1.005 46.099 45.100 -0.010 0.000 0.912 145 G HN 0.659 nan 8.290 nan 0.000 0.609 146 D N -1.615 118.802 120.400 0.027 0.000 2.766 146 D HA 0.058 4.698 4.640 -0.000 0.000 0.284 146 D C 1.093 177.407 176.300 0.024 0.000 1.050 146 D CA 0.880 54.908 54.000 0.047 0.000 0.945 146 D CB 0.474 41.299 40.800 0.041 0.000 1.272 146 D HN 0.289 nan 8.370 nan 0.000 0.482 147 D N -1.140 119.261 120.400 0.001 0.000 2.503 147 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 147 D C -0.561 175.719 176.300 -0.034 0.000 1.183 147 D CA -0.021 53.973 54.000 -0.011 0.000 0.827 147 D CB 0.494 41.291 40.800 -0.005 0.000 1.034 147 D HN -0.070 nan 8.370 nan 0.000 0.510 148 T N 0.364 114.892 114.554 -0.044 0.000 2.893 148 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 148 T C -0.440 174.207 174.700 -0.089 0.000 1.027 148 T CA -0.554 61.508 62.100 -0.062 0.000 0.988 148 T CB 1.974 70.814 68.868 -0.046 0.000 1.043 148 T HN 0.002 nan 8.240 nan 0.000 0.461 149 I N 2.506 123.008 120.570 -0.113 0.000 2.465 149 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 149 I C -1.079 174.974 176.117 -0.107 0.000 1.014 149 I CA -1.061 60.159 61.300 -0.133 0.000 1.093 149 I CB 1.945 39.839 38.000 -0.178 0.000 1.267 149 I HN 0.314 nan 8.210 nan 0.000 0.431 150 L N 7.840 129.014 121.223 -0.081 0.000 2.257 150 L HA 0.500 4.840 4.340 -0.000 0.000 0.290 150 L C -0.601 176.246 176.870 -0.038 0.000 1.044 150 L CA -0.253 54.557 54.840 -0.050 0.000 0.810 150 L CB 1.308 43.348 42.059 -0.032 0.000 1.193 150 L HN 0.294 nan 8.230 nan 0.000 0.425 151 V N 6.053 125.958 119.914 -0.016 0.000 2.370 151 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 151 V C -0.187 175.937 176.094 0.051 0.000 1.023 151 V CA -0.805 61.514 62.300 0.032 0.000 0.857 151 V CB 1.694 33.575 31.823 0.097 0.000 0.985 151 V HN 0.442 nan 8.190 nan 0.000 0.443 152 V N 4.645 124.584 119.914 0.042 0.000 2.383 152 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 152 V C 0.748 176.865 176.094 0.039 0.000 1.036 152 V CA -0.427 61.893 62.300 0.033 0.000 0.889 152 V CB 1.368 33.203 31.823 0.020 0.000 0.985 152 V HN 0.990 nan 8.190 nan 0.000 0.459 153 A N 5.160 128.002 122.820 0.035 0.000 2.388 153 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 153 A C 0.309 177.902 177.584 0.014 0.000 1.095 153 A CA -0.366 51.687 52.037 0.026 0.000 0.791 153 A CB 0.136 19.149 19.000 0.022 0.000 1.029 153 A HN 0.868 nan 8.150 nan 0.000 0.489 154 R N 2.070 122.574 120.500 0.007 0.000 2.234 154 R HA 0.229 4.569 4.340 -0.000 0.000 0.324 154 R C -0.257 176.042 176.300 -0.001 0.000 1.054 154 R CA -0.040 56.062 56.100 0.003 0.000 0.912 154 R CB 0.213 30.512 30.300 -0.001 0.000 1.030 154 R HN 0.804 nan 8.270 nan 0.000 0.455 155 E N 5.779 125.980 120.200 0.000 0.000 2.442 155 E HA -0.040 4.310 4.350 -0.000 0.000 0.262 155 E C -1.483 175.114 176.600 -0.004 0.000 1.004 155 E CA -1.025 55.374 56.400 -0.001 0.000 0.928 155 E CB 0.549 30.249 29.700 0.000 0.000 0.937 155 E HN 0.593 nan 8.360 nan 0.000 0.446 156 P HA -0.017 nan 4.420 nan 0.000 0.249 156 P C -0.113 177.183 177.300 -0.007 0.000 1.229 156 P CA 0.184 63.281 63.100 -0.006 0.000 0.788 156 P CB 0.284 31.980 31.700 -0.007 0.000 1.072 157 T N 1.704 116.252 114.554 -0.010 0.000 2.928 157 T HA 0.213 4.563 4.350 -0.000 0.000 0.305 157 T C 0.802 175.499 174.700 -0.004 0.000 1.035 157 T CA 0.364 62.457 62.100 -0.012 0.000 1.145 157 T CB 0.365 69.221 68.868 -0.021 0.000 0.963 157 T HN 0.268 nan 8.240 nan 0.000 0.545 158 T N 0.364 114.916 114.554 -0.002 0.000 2.902 158 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 158 T C 1.804 176.512 174.700 0.014 0.000 0.992 158 T CA -0.439 61.664 62.100 0.005 0.000 1.015 158 T CB 1.308 70.178 68.868 0.004 0.000 1.044 158 T HN 0.491 nan 8.240 nan 0.000 0.520 159 G N 0.333 109.145 108.800 0.021 0.000 2.469 159 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 159 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 159 G C 1.736 176.659 174.900 0.038 0.000 1.150 159 G CA 0.851 45.972 45.100 0.035 0.000 0.763 159 G HN 1.109 nan 8.290 nan 0.000 0.561 160 A N 0.323 123.158 122.820 0.024 0.000 1.902 160 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 160 A C 2.350 179.946 177.584 0.019 0.000 1.181 160 A CA 1.974 54.025 52.037 0.023 0.000 0.623 160 A CB -0.418 18.590 19.000 0.013 0.000 0.818 160 A HN 0.476 nan 8.150 nan 0.000 0.443 161 Q N -0.618 119.187 119.800 0.007 0.000 2.079 161 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 161 Q C 2.109 178.095 176.000 -0.023 0.000 0.974 161 Q CA 1.216 57.013 55.803 -0.010 0.000 0.840 161 Q CB -0.271 28.456 28.738 -0.018 0.000 0.898 161 Q HN 0.656 nan 8.270 nan 0.000 0.430 162 L N 0.139 121.358 121.223 -0.007 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 2.428 179.344 176.870 0.077 0.000 1.077 162 L CA 1.008 55.835 54.840 -0.021 0.000 0.747 162 L CB -0.501 41.598 42.059 0.066 0.000 0.896 162 L HN 0.261 nan 8.230 nan 0.000 0.432 163 A N -0.052 122.855 122.820 0.145 0.000 1.908 163 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 163 A C 2.317 179.979 177.584 0.130 0.000 1.181 163 A CA 1.848 53.997 52.037 0.187 0.000 0.627 163 A CB -1.299 17.763 19.000 0.103 0.000 0.818 163 A HN 0.491 nan 8.150 nan 0.000 0.445 164 G N -0.999 107.833 108.800 0.053 0.000 2.422 164 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 164 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 164 G C 1.584 176.482 174.900 -0.005 0.000 1.146 164 G CA 1.250 46.363 45.100 0.022 0.000 0.769 164 G HN 0.416 nan 8.290 nan 0.000 0.547 165 M N -0.219 119.340 119.600 -0.069 0.000 2.086 165 M HA 0.003 4.483 4.480 -0.000 0.000 0.261 165 M C 2.349 178.554 176.300 -0.158 0.000 1.067 165 M CA 1.404 56.604 55.300 -0.168 0.000 1.116 165 M CB -0.609 31.805 32.600 -0.310 0.000 1.348 165 M HN 0.215 nan 8.290 nan 0.000 0.407 166 F N 1.321 121.260 119.950 -0.018 0.000 2.134 166 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 166 F C 2.538 178.326 175.800 -0.021 0.000 1.097 166 F CA 1.393 59.380 58.000 -0.022 0.000 1.264 166 F CB -0.992 37.993 39.000 -0.025 0.000 1.001 166 F HN 0.220 nan 8.300 nan 0.000 0.479 167 E N 0.102 120.403 120.200 0.169 0.000 2.085 167 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 167 E C 1.907 178.537 176.600 0.050 0.000 0.994 167 E CA 0.889 57.341 56.400 0.086 0.000 0.801 167 E CB -0.685 29.051 29.700 0.060 0.000 0.743 167 E HN 0.501 nan 8.360 nan 0.000 0.453 168 N N 0.301 119.018 118.700 0.029 0.000 2.453 168 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 168 N C 1.792 177.306 175.510 0.007 0.000 1.041 168 N CA 0.329 53.383 53.050 0.007 0.000 0.900 168 N CB 0.130 38.609 38.487 -0.015 0.000 0.961 168 N HN 0.159 nan 8.380 nan 0.000 0.443 169 L N 0.460 121.696 121.223 0.021 0.000 2.307 169 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 169 L C 1.506 178.396 176.870 0.033 0.000 1.099 169 L CA 0.055 54.909 54.840 0.023 0.000 0.816 169 L CB -0.045 42.036 42.059 0.037 0.000 0.952 169 L HN 0.088 nan 8.230 nan 0.000 0.455 170 R N 0.000 120.526 120.500 0.043 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.119 56.100 0.031 0.000 0.921 170 R CB 0.000 30.319 30.300 0.031 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535