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 1fg8_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.307 177.300 0.011 0.000 1.155 101 P CA 0.000 63.118 63.100 0.030 0.000 0.800 101 P CB 0.000 31.723 31.700 0.039 0.000 0.726 102 Q N 0.656 120.468 119.800 0.020 0.000 2.333 102 Q HA 0.670 5.027 4.340 0.027 0.000 0.265 102 Q C -1.097 174.919 176.000 0.027 0.000 0.989 102 Q CA -0.607 55.207 55.803 0.019 0.000 0.842 102 Q CB 0.882 29.636 28.738 0.026 0.000 1.262 102 Q HN 0.356 nan 8.270 nan 0.000 0.451 103 I N 4.162 124.743 120.570 0.019 0.000 2.355 103 I HA 0.266 4.453 4.170 0.027 0.000 0.288 103 I C 0.415 176.543 176.117 0.018 0.000 0.999 103 I CA -0.739 60.575 61.300 0.023 0.000 1.163 103 I CB 1.723 39.728 38.000 0.008 0.000 1.316 103 I HN 0.694 nan 8.210 nan 0.000 0.454 104 T N 3.546 118.128 114.554 0.047 0.000 2.816 104 T HA 0.469 4.835 4.350 0.027 0.000 0.282 104 T C 0.428 175.093 174.700 -0.059 0.000 0.993 104 T CA -0.586 61.527 62.100 0.020 0.000 0.994 104 T CB 1.264 70.244 68.868 0.186 0.000 1.025 104 T HN 0.470 nan 8.240 nan 0.000 0.529 105 L N 0.016 121.080 121.223 -0.265 0.000 3.017 105 L HA 0.336 4.693 4.340 0.027 0.000 0.255 105 L C 0.912 177.597 176.870 -0.308 0.000 1.247 105 L CA -0.582 54.100 54.840 -0.264 0.000 1.038 105 L CB -0.322 41.576 42.059 -0.268 0.000 1.380 105 L HN 0.759 nan 8.230 nan 0.000 0.548 106 W N 1.440 122.737 121.300 -0.004 0.000 2.467 106 W HA -0.051 4.626 4.660 0.029 0.000 0.275 106 W C 1.281 177.796 176.519 -0.006 0.000 1.239 106 W CA 0.186 57.527 57.345 -0.006 0.000 1.266 106 W CB 0.129 29.586 29.460 -0.004 0.000 1.112 106 W HN 0.116 nan 8.180 nan 0.000 0.576 107 K N -0.209 120.287 120.400 0.161 0.000 2.350 107 K HA 0.556 4.893 4.320 0.027 0.000 0.241 107 K C -0.252 176.370 176.600 0.037 0.000 0.994 107 K CA -1.019 55.324 56.287 0.093 0.000 0.839 107 K CB 1.159 33.715 32.500 0.093 0.000 1.244 107 K HN -0.276 nan 8.250 nan 0.000 0.443 108 R N 1.519 122.032 120.500 0.022 0.000 2.538 108 R HA 0.050 4.407 4.340 0.027 0.000 0.282 108 R C -1.867 174.435 176.300 0.004 0.000 1.009 108 R CA -1.179 54.922 56.100 0.002 0.000 1.063 108 R CB 0.078 30.378 30.300 0.001 0.000 0.945 108 R HN 0.501 nan 8.270 nan 0.000 0.414 109 P HA 0.016 nan 4.420 nan 0.000 0.241 109 P C -0.691 176.607 177.300 -0.003 0.000 1.760 109 P CA 0.339 63.435 63.100 -0.005 0.000 1.081 109 P CB 0.040 31.730 31.700 -0.018 0.000 1.975 110 L N 2.545 123.770 121.223 0.004 0.000 2.334 110 L HA 0.516 4.872 4.340 0.027 0.000 0.277 110 L C 0.911 177.785 176.870 0.007 0.000 1.075 110 L CA -0.755 54.087 54.840 0.003 0.000 0.804 110 L CB 1.545 43.606 42.059 0.005 0.000 1.174 110 L HN 0.096 nan 8.230 nan 0.000 0.438 111 V N -1.132 118.786 119.914 0.006 0.000 3.181 111 V HA 0.583 4.719 4.120 0.027 0.000 0.308 111 V C -0.446 175.653 176.094 0.010 0.000 1.214 111 V CA -0.723 61.584 62.300 0.012 0.000 1.053 111 V CB 1.888 33.720 31.823 0.015 0.000 1.069 111 V HN 0.681 nan 8.190 nan 0.000 0.441 112 T N 2.337 116.899 114.554 0.014 0.000 2.799 112 T HA 0.712 5.078 4.350 0.027 0.000 0.286 112 T C -0.380 174.327 174.700 0.011 0.000 0.973 112 T CA -0.267 61.838 62.100 0.009 0.000 1.035 112 T CB 0.050 68.924 68.868 0.009 0.000 0.932 112 T HN 1.038 nan 8.240 nan 0.000 0.469 113 I N 1.440 122.013 120.570 0.004 0.000 2.957 113 I HA 0.732 4.918 4.170 0.027 0.000 0.310 113 I C -0.772 175.344 176.117 -0.003 0.000 1.063 113 I CA -1.266 60.037 61.300 0.004 0.000 1.033 113 I CB 2.232 40.231 38.000 -0.001 0.000 1.230 113 I HN 0.458 nan 8.210 nan 0.000 0.447 114 K N 4.373 124.771 120.400 -0.004 0.000 2.502 114 K HA 0.631 4.967 4.320 0.027 0.000 0.254 114 K C -1.905 174.685 176.600 -0.016 0.000 0.947 114 K CA -0.607 55.674 56.287 -0.010 0.000 0.834 114 K CB 2.071 34.567 32.500 -0.007 0.000 1.112 114 K HN 0.806 nan 8.250 nan 0.000 0.427 115 I N 2.509 123.063 120.570 -0.027 0.000 2.569 115 I HA 0.369 4.555 4.170 0.027 0.000 0.290 115 I C 0.562 176.648 176.117 -0.051 0.000 1.088 115 I CA 0.181 61.456 61.300 -0.042 0.000 1.047 115 I CB 1.722 39.690 38.000 -0.054 0.000 1.237 115 I HN 0.884 nan 8.210 nan 0.000 0.421 116 G N 4.392 113.160 108.800 -0.054 0.000 2.187 116 G HA2 -0.196 3.780 3.960 0.027 0.000 0.261 116 G HA3 -0.196 3.780 3.960 0.027 0.000 0.261 116 G C 1.068 175.948 174.900 -0.033 0.000 1.000 116 G CA 0.468 45.536 45.100 -0.053 0.000 0.718 116 G HN 2.054 nan 8.290 nan 0.000 0.519 117 G N -1.578 107.207 108.800 -0.026 0.000 2.175 117 G HA2 -0.224 3.753 3.960 0.027 0.000 0.244 117 G HA3 -0.224 3.753 3.960 0.027 0.000 0.244 117 G C 0.187 175.076 174.900 -0.018 0.000 0.982 117 G CA 1.295 46.384 45.100 -0.018 0.000 0.641 117 G HN 1.488 nan 8.290 nan 0.000 0.527 118 Q N 0.305 120.090 119.800 -0.024 0.000 2.282 118 Q HA 0.685 5.041 4.340 0.027 0.000 0.260 118 Q C 0.248 176.235 176.000 -0.020 0.000 0.964 118 Q CA -0.867 54.922 55.803 -0.022 0.000 0.880 118 Q CB 0.815 29.536 28.738 -0.027 0.000 1.286 118 Q HN 0.374 nan 8.270 nan 0.000 0.445 119 L N 3.529 124.743 121.223 -0.015 0.000 2.371 119 L HA 0.440 4.797 4.340 0.027 0.000 0.272 119 L C -0.087 176.775 176.870 -0.014 0.000 1.124 119 L CA 0.059 54.892 54.840 -0.012 0.000 0.816 119 L CB 0.709 42.764 42.059 -0.008 0.000 1.129 119 L HN 0.612 nan 8.230 nan 0.000 0.448 120 K N 1.626 122.018 120.400 -0.013 0.000 2.522 120 K HA 0.383 4.719 4.320 0.027 0.000 0.275 120 K C -1.360 175.235 176.600 -0.009 0.000 1.006 120 K CA -0.892 55.387 56.287 -0.014 0.000 0.890 120 K CB 2.584 35.072 32.500 -0.020 0.000 1.475 120 K HN 0.457 nan 8.250 nan 0.000 0.441 121 E N 0.876 121.070 120.200 -0.009 0.000 2.175 121 E HA 0.581 4.948 4.350 0.027 0.000 0.278 121 E C -1.627 174.969 176.600 -0.008 0.000 0.969 121 E CA -0.594 55.803 56.400 -0.006 0.000 0.796 121 E CB 1.460 31.158 29.700 -0.004 0.000 1.104 121 E HN 0.611 nan 8.360 nan 0.000 0.395 122 A N 4.006 126.822 122.820 -0.006 0.000 2.454 122 A HA 0.565 4.901 4.320 0.027 0.000 0.302 122 A C -1.679 175.900 177.584 -0.008 0.000 1.079 122 A CA -0.782 51.249 52.037 -0.009 0.000 0.731 122 A CB 1.345 20.340 19.000 -0.009 0.000 1.299 122 A HN 0.586 nan 8.150 nan 0.000 0.413 123 L N 1.763 122.979 121.223 -0.011 0.000 2.272 123 L HA 0.527 4.884 4.340 0.027 0.000 0.289 123 L C -0.755 176.106 176.870 -0.016 0.000 1.032 123 L CA -0.297 54.536 54.840 -0.013 0.000 0.810 123 L CB 0.808 42.858 42.059 -0.015 0.000 1.205 123 L HN 0.599 nan 8.230 nan 0.000 0.422 124 L N 5.033 126.247 121.223 -0.016 0.000 2.485 124 L HA 0.190 4.547 4.340 0.027 0.000 0.279 124 L C -0.335 176.521 176.870 -0.023 0.000 1.124 124 L CA 0.109 54.937 54.840 -0.020 0.000 0.888 124 L CB -0.103 41.943 42.059 -0.022 0.000 1.217 124 L HN 0.603 nan 8.230 nan 0.000 0.464 125 D N 2.104 122.490 120.400 -0.022 0.000 2.472 125 D HA 0.096 4.752 4.640 0.027 0.000 0.234 125 D C 1.276 177.562 176.300 -0.023 0.000 1.088 125 D CA -0.395 53.590 54.000 -0.025 0.000 0.882 125 D CB 1.365 42.149 40.800 -0.025 0.000 1.037 125 D HN 0.559 nan 8.370 nan 0.000 0.520 126 T N -0.233 114.307 114.554 -0.024 0.000 3.051 126 T HA 0.023 4.390 4.350 0.027 0.000 0.269 126 T C 1.567 176.256 174.700 -0.019 0.000 1.127 126 T CA 0.544 62.633 62.100 -0.019 0.000 1.107 126 T CB 0.101 68.960 68.868 -0.015 0.000 0.898 126 T HN 0.293 nan 8.240 nan 0.000 0.517 127 G N 0.336 109.120 108.800 -0.026 0.000 3.189 127 G HA2 0.554 4.531 3.960 0.027 0.000 0.225 127 G HA3 0.554 4.531 3.960 0.027 0.000 0.225 127 G C 0.303 175.185 174.900 -0.030 0.000 1.159 127 G CA -0.025 45.059 45.100 -0.028 0.000 0.763 127 G HN 0.789 nan 8.290 nan 0.000 0.549 128 A N 0.262 123.066 122.820 -0.026 0.000 2.303 128 A HA 0.563 4.899 4.320 0.027 0.000 0.320 128 A C 0.540 178.113 177.584 -0.018 0.000 1.192 128 A CA -0.510 51.511 52.037 -0.026 0.000 0.821 128 A CB 1.076 20.061 19.000 -0.026 0.000 1.188 128 A HN 0.023 nan 8.150 nan 0.000 0.492 129 D N 0.874 121.264 120.400 -0.016 0.000 2.149 129 D HA -0.036 4.620 4.640 0.027 0.000 0.201 129 D C 0.057 176.356 176.300 -0.002 0.000 0.972 129 D CA 1.511 55.507 54.000 -0.007 0.000 0.835 129 D CB 0.276 41.074 40.800 -0.003 0.000 0.966 129 D HN 0.654 nan 8.370 nan 0.000 0.476 130 D N -0.448 119.950 120.400 -0.003 0.000 2.414 130 D HA 0.254 4.911 4.640 0.027 0.000 0.241 130 D C -0.361 175.939 176.300 0.000 0.000 1.008 130 D CA -0.338 53.664 54.000 0.004 0.000 1.001 130 D CB 1.554 42.361 40.800 0.011 0.000 1.277 130 D HN -0.260 nan 8.370 nan 0.000 0.538 131 T N 0.654 115.213 114.554 0.007 0.000 2.744 131 T HA 0.412 4.778 4.350 0.027 0.000 0.291 131 T C -0.135 174.568 174.700 0.005 0.000 0.957 131 T CA -0.497 61.605 62.100 0.003 0.000 1.002 131 T CB 0.824 69.697 68.868 0.007 0.000 0.919 131 T HN 0.052 nan 8.240 nan 0.000 0.468 132 V N 5.570 125.481 119.914 -0.005 0.000 2.444 132 V HA 0.513 4.649 4.120 0.027 0.000 0.294 132 V C -0.430 175.654 176.094 -0.015 0.000 1.022 132 V CA -0.968 61.328 62.300 -0.007 0.000 0.850 132 V CB 1.472 33.287 31.823 -0.013 0.000 0.992 132 V HN 0.710 nan 8.190 nan 0.000 0.426 133 I N 3.517 124.075 120.570 -0.019 0.000 2.562 133 I HA 0.413 4.599 4.170 0.027 0.000 0.301 133 I C 0.700 176.795 176.117 -0.037 0.000 1.003 133 I CA -0.686 60.595 61.300 -0.031 0.000 1.127 133 I CB 2.008 39.981 38.000 -0.045 0.000 1.304 133 I HN 0.882 nan 8.210 nan 0.000 0.446 134 E N 4.335 124.513 120.200 -0.036 0.000 2.442 134 E HA -0.040 4.326 4.350 0.027 0.000 0.260 134 E C -0.014 176.557 176.600 -0.048 0.000 1.148 134 E CA -0.429 55.949 56.400 -0.037 0.000 0.976 134 E CB 0.872 30.553 29.700 -0.032 0.000 0.967 134 E HN 0.446 nan 8.360 nan 0.000 0.454 135 E N 1.845 122.017 120.200 -0.047 0.000 2.529 135 E HA -0.030 4.336 4.350 0.027 0.000 0.259 135 E C -0.232 176.334 176.600 -0.057 0.000 0.966 135 E CA 0.695 57.060 56.400 -0.057 0.000 0.937 135 E CB 0.207 29.877 29.700 -0.050 0.000 0.923 135 E HN 0.560 nan 8.360 nan 0.000 0.468 136 M N 0.527 120.084 119.600 -0.072 0.000 2.833 136 M HA 0.336 4.832 4.480 0.027 0.000 0.270 136 M C -1.157 175.094 176.300 -0.081 0.000 1.209 136 M CA -0.887 54.370 55.300 -0.071 0.000 0.826 136 M CB 1.463 34.012 32.600 -0.084 0.000 1.657 136 M HN -0.000 nan 8.290 nan 0.000 0.492 137 S N 1.761 117.423 115.700 -0.063 0.000 2.465 137 S HA 0.713 5.200 4.470 0.027 0.000 0.279 137 S C -0.977 173.563 174.600 -0.100 0.000 1.201 137 S CA -0.603 57.570 58.200 -0.045 0.000 1.053 137 S CB 0.772 63.965 63.200 -0.012 0.000 0.953 137 S HN 0.502 nan 8.310 nan 0.000 0.488 138 L N 5.744 126.877 121.223 -0.149 0.000 2.410 138 L HA 0.564 4.921 4.340 0.027 0.000 0.270 138 L C -2.704 174.098 176.870 -0.114 0.000 0.983 138 L CA -2.048 52.630 54.840 -0.270 0.000 0.822 138 L CB 1.339 42.973 42.059 -0.707 0.000 1.285 138 L HN 0.323 nan 8.230 nan 0.000 0.409 139 P HA 0.577 nan 4.420 nan 0.000 0.270 139 P C -0.515 176.858 177.300 0.122 0.000 1.242 139 P CA 0.097 63.227 63.100 0.050 0.000 0.768 139 P CB 0.538 32.252 31.700 0.023 0.000 0.820 140 G N 2.000 110.944 108.800 0.240 0.000 2.321 140 G HA2 0.240 4.216 3.960 0.027 0.000 0.339 140 G HA3 0.240 4.216 3.960 0.027 0.000 0.339 140 G C -1.363 173.777 174.900 0.400 0.000 1.518 140 G CA -1.152 44.138 45.100 0.316 0.000 0.994 140 G HN 0.573 nan 8.290 nan 0.000 0.668 141 R N 0.087 120.710 120.500 0.205 0.000 2.560 141 R HA 0.713 5.069 4.340 0.027 0.000 0.270 141 R C -0.091 176.189 176.300 -0.034 0.000 1.074 141 R CA -0.441 55.683 56.100 0.040 0.000 1.140 141 R CB 0.915 31.182 30.300 -0.055 0.000 1.073 141 R HN 1.263 nan 8.270 nan 0.000 0.527 142 W N 0.249 121.363 121.300 -0.310 0.000 3.075 142 W HA 0.576 5.246 4.660 0.017 0.000 0.334 142 W C -1.532 174.829 176.519 -0.264 0.000 1.243 142 W CA -1.144 55.904 57.345 -0.494 0.000 1.170 142 W CB 0.944 29.761 29.460 -1.073 0.000 1.452 142 W HN 0.654 nan 8.180 nan 0.000 0.572 143 K N 0.701 121.183 120.400 0.137 0.000 2.422 143 K HA 0.646 4.982 4.320 0.027 0.000 0.251 143 K C -3.016 173.790 176.600 0.344 0.000 0.933 143 K CA -1.948 54.386 56.287 0.079 0.000 0.798 143 K CB 2.551 35.048 32.500 -0.006 0.000 1.238 143 K HN -0.105 nan 8.250 nan 0.000 0.428 144 P HA 0.214 nan 4.420 nan 0.000 0.271 144 P C -1.234 176.154 177.300 0.146 0.000 1.216 144 P CA -0.368 62.910 63.100 0.296 0.000 0.776 144 P CB 0.675 32.522 31.700 0.245 0.000 0.881 145 K N 1.583 122.049 120.400 0.112 0.000 2.555 145 K HA 0.714 5.050 4.320 0.027 0.000 0.279 145 K C -1.312 175.336 176.600 0.080 0.000 0.986 145 K CA -0.586 55.751 56.287 0.083 0.000 0.880 145 K CB 1.920 34.465 32.500 0.076 0.000 1.474 145 K HN 0.381 nan 8.250 nan 0.000 0.433 146 M N 3.802 123.458 119.600 0.094 0.000 2.326 146 M HA 0.607 5.103 4.480 0.027 0.000 0.306 146 M C -1.392 175.017 176.300 0.181 0.000 1.054 146 M CA -0.752 54.628 55.300 0.134 0.000 0.922 146 M CB 1.137 33.820 32.600 0.137 0.000 1.632 146 M HN 0.649 nan 8.290 nan 0.000 0.436 147 I N 0.692 121.358 120.570 0.160 0.000 2.892 147 I HA 1.042 5.228 4.170 0.027 0.000 0.306 147 I C -0.455 175.609 176.117 -0.089 0.000 1.078 147 I CA -0.844 60.502 61.300 0.077 0.000 1.032 147 I CB 2.209 40.213 38.000 0.006 0.000 1.229 147 I HN 0.688 nan 8.210 nan 0.000 0.435 148 G N 1.109 109.665 108.800 -0.405 0.000 2.569 148 G HA2 0.825 4.801 3.960 0.027 0.000 0.300 148 G HA3 0.825 4.801 3.960 0.027 0.000 0.300 148 G C -0.807 173.800 174.900 -0.488 0.000 1.269 148 G CA -0.505 44.026 45.100 -0.949 0.000 0.959 148 G HN 1.151 nan 8.290 nan 0.000 0.478 149 G N -1.036 107.509 108.800 -0.426 0.000 2.677 149 G HA2 0.432 4.409 3.960 0.027 0.000 0.283 149 G HA3 0.432 4.409 3.960 0.027 0.000 0.283 149 G C -1.148 173.643 174.900 -0.183 0.000 1.221 149 G CA -0.708 44.253 45.100 -0.231 0.000 0.851 149 G HN 0.550 nan 8.290 nan 0.000 0.504 150 I N 1.914 122.416 120.570 -0.113 0.000 2.556 150 I HA 0.398 4.585 4.170 0.027 0.000 0.284 150 I C 1.660 177.737 176.117 -0.067 0.000 1.114 150 I CA 1.864 63.118 61.300 -0.077 0.000 1.418 150 I CB 0.202 38.170 38.000 -0.054 0.000 1.394 150 I HN 1.464 nan 8.210 nan 0.000 0.552 151 G N 4.463 113.236 108.800 -0.046 0.000 2.317 151 G HA2 -0.098 3.878 3.960 0.027 0.000 0.227 151 G HA3 -0.098 3.878 3.960 0.027 0.000 0.227 151 G C 0.506 175.402 174.900 -0.007 0.000 1.042 151 G CA 0.173 45.260 45.100 -0.022 0.000 0.623 151 G HN 1.495 nan 8.290 nan 0.000 0.509 152 G N -1.378 107.391 108.800 -0.052 0.000 2.339 152 G HA2 0.511 4.487 3.960 0.027 0.000 0.275 152 G HA3 0.511 4.487 3.960 0.027 0.000 0.275 152 G C -1.185 173.637 174.900 -0.131 0.000 1.323 152 G CA -0.184 44.921 45.100 0.008 0.000 0.927 152 G HN 0.926 nan 8.290 nan 0.000 0.486 153 F N 0.883 120.833 119.950 -0.000 0.000 2.450 153 F HA 0.794 5.327 4.527 0.009 0.000 0.332 153 F C 0.957 176.757 175.800 -0.000 0.000 1.093 153 F CA -0.636 57.364 58.000 0.000 0.000 1.003 153 F CB 1.812 40.813 39.000 0.002 0.000 1.151 153 F HN 0.603 nan 8.300 nan 0.000 0.474 154 I N -0.623 120.038 120.570 0.151 0.000 2.892 154 I HA 0.713 4.899 4.170 0.027 0.000 0.306 154 I C -1.325 174.844 176.117 0.087 0.000 1.078 154 I CA -1.402 59.951 61.300 0.088 0.000 1.032 154 I CB 2.112 40.130 38.000 0.030 0.000 1.229 154 I HN 0.229 nan 8.210 nan 0.000 0.435 155 K N 3.697 124.130 120.400 0.056 0.000 2.201 155 K HA 0.645 4.981 4.320 0.027 0.000 0.278 155 K C -0.573 176.032 176.600 0.008 0.000 1.027 155 K CA -0.457 55.856 56.287 0.043 0.000 0.909 155 K CB 1.625 34.148 32.500 0.038 0.000 1.062 155 K HN 0.605 nan 8.250 nan 0.000 0.465 156 V N -0.319 119.599 119.914 0.006 0.000 3.102 156 V HA 0.675 4.812 4.120 0.027 0.000 0.312 156 V C -0.807 175.242 176.094 -0.075 0.000 1.135 156 V CA -1.279 61.000 62.300 -0.036 0.000 1.022 156 V CB 2.158 33.979 31.823 -0.004 0.000 1.056 156 V HN 0.467 nan 8.190 nan 0.000 0.436 157 R N 2.123 122.516 120.500 -0.179 0.000 2.229 157 R HA 0.451 4.807 4.340 0.027 0.000 0.328 157 R C -0.403 175.850 176.300 -0.079 0.000 1.009 157 R CA -0.273 55.627 56.100 -0.334 0.000 0.864 157 R CB 0.918 30.668 30.300 -0.917 0.000 1.085 157 R HN 0.980 nan 8.270 nan 0.000 0.453 158 Q N 3.335 123.148 119.800 0.021 0.000 2.349 158 Q HA 0.222 4.578 4.340 0.027 0.000 0.254 158 Q C -1.149 174.859 176.000 0.012 0.000 0.980 158 Q CA -0.338 55.502 55.803 0.063 0.000 0.924 158 Q CB 0.515 29.300 28.738 0.078 0.000 1.209 158 Q HN 0.436 nan 8.270 nan 0.000 0.445 159 Y N 2.481 122.845 120.300 0.107 0.000 2.331 159 Y HA 0.283 4.850 4.550 0.028 0.000 0.338 159 Y C -0.047 175.898 175.900 0.074 0.000 0.992 159 Y CA -0.667 57.501 58.100 0.113 0.000 1.121 159 Y CB 1.334 39.843 38.460 0.082 0.000 1.184 159 Y HN 0.557 nan 8.280 nan 0.000 0.469 160 D N 2.037 122.554 120.400 0.196 0.000 2.217 160 D HA 0.125 4.781 4.640 0.027 0.000 0.248 160 D C -0.189 176.179 176.300 0.114 0.000 1.008 160 D CA -0.468 53.606 54.000 0.124 0.000 0.914 160 D CB 1.489 42.337 40.800 0.081 0.000 1.182 160 D HN 0.604 nan 8.370 nan 0.000 0.451 161 Q N 0.320 120.168 119.800 0.080 0.000 2.435 161 Q HA -0.181 4.175 4.340 0.027 0.000 0.312 161 Q C -0.746 175.292 176.000 0.063 0.000 1.333 161 Q CA 0.245 56.085 55.803 0.062 0.000 0.883 161 Q CB -0.565 28.205 28.738 0.053 0.000 1.170 161 Q HN 0.363 nan 8.270 nan 0.000 0.443 162 I N 1.623 122.233 120.570 0.066 0.000 2.371 162 I HA 0.186 4.372 4.170 0.027 0.000 0.290 162 I C 0.946 177.077 176.117 0.024 0.000 1.028 162 I CA -0.195 61.132 61.300 0.044 0.000 1.345 162 I CB 0.814 38.834 38.000 0.034 0.000 1.407 162 I HN 0.226 nan 8.210 nan 0.000 0.501 163 I N 7.484 128.063 120.570 0.015 0.000 2.471 163 I HA 0.270 4.456 4.170 0.027 0.000 0.286 163 I C 0.145 176.263 176.117 0.002 0.000 1.079 163 I CA 0.176 61.483 61.300 0.011 0.000 1.398 163 I CB 0.775 38.781 38.000 0.009 0.000 1.403 163 I HN 0.448 nan 8.210 nan 0.000 0.530 164 I N 6.359 126.933 120.570 0.007 0.000 2.656 164 I HA 0.311 4.497 4.170 0.027 0.000 0.292 164 I C -0.922 175.204 176.117 0.014 0.000 1.144 164 I CA -0.456 60.846 61.300 0.003 0.000 1.038 164 I CB 2.176 40.176 38.000 -0.000 0.000 1.244 164 I HN 0.625 nan 8.210 nan 0.000 0.420 165 E N 7.947 128.155 120.200 0.013 0.000 2.134 165 E HA 0.465 4.831 4.350 0.027 0.000 0.278 165 E C -1.453 175.167 176.600 0.033 0.000 0.959 165 E CA -0.664 55.751 56.400 0.025 0.000 0.783 165 E CB 1.293 31.001 29.700 0.012 0.000 1.095 165 E HN 0.567 nan 8.360 nan 0.000 0.399 166 I N 4.063 124.669 120.570 0.059 0.000 2.359 166 I HA 0.300 4.486 4.170 0.027 0.000 0.284 166 I C 0.307 176.485 176.117 0.102 0.000 1.018 166 I CA -0.354 60.981 61.300 0.058 0.000 1.173 166 I CB 1.536 39.560 38.000 0.040 0.000 1.326 166 I HN 0.780 nan 8.210 nan 0.000 0.462 167 A N 4.846 127.713 122.820 0.079 0.000 2.745 167 A HA -0.078 4.259 4.320 0.027 0.000 0.296 167 A C 1.511 179.186 177.584 0.153 0.000 1.500 167 A CA 0.920 53.019 52.037 0.103 0.000 0.766 167 A CB -1.836 17.225 19.000 0.102 0.000 1.030 167 A HN 1.777 nan 8.150 nan 0.000 0.489 168 G N -2.423 106.420 108.800 0.071 0.000 2.205 168 G HA2 -0.258 3.718 3.960 0.027 0.000 0.261 168 G HA3 -0.258 3.718 3.960 0.027 0.000 0.261 168 G C -0.020 174.815 174.900 -0.108 0.000 0.980 168 G CA 1.111 46.199 45.100 -0.021 0.000 0.632 168 G HN 1.737 nan 8.290 nan 0.000 0.533 169 H N 0.474 119.544 119.070 -0.000 0.000 2.458 169 H HA 0.633 5.205 4.556 0.027 0.000 0.330 169 H C 0.331 175.659 175.328 -0.000 0.000 1.111 169 H CA -0.286 55.762 56.048 0.000 0.000 1.245 169 H CB 1.205 30.967 29.762 0.001 0.000 1.456 169 H HN 0.090 nan 8.280 nan 0.000 0.488 170 K N 1.795 122.251 120.400 0.092 0.000 2.172 170 K HA 0.728 5.064 4.320 0.027 0.000 0.276 170 K C -0.862 175.772 176.600 0.058 0.000 1.013 170 K CA -0.622 55.698 56.287 0.055 0.000 0.913 170 K CB 1.282 33.796 32.500 0.024 0.000 1.055 170 K HN 0.726 nan 8.250 nan 0.000 0.461 171 A N 3.685 126.530 122.820 0.041 0.000 2.539 171 A HA 0.732 5.069 4.320 0.027 0.000 0.296 171 A C -1.143 176.456 177.584 0.026 0.000 1.073 171 A CA -0.786 51.271 52.037 0.033 0.000 0.700 171 A CB 1.066 20.084 19.000 0.030 0.000 1.296 171 A HN 0.675 nan 8.150 nan 0.000 0.405 172 I N 1.370 121.955 120.570 0.025 0.000 2.531 172 I HA 0.619 4.805 4.170 0.027 0.000 0.283 172 I C 0.345 176.480 176.117 0.029 0.000 1.083 172 I CA -0.119 61.197 61.300 0.026 0.000 1.071 172 I CB 1.889 39.904 38.000 0.025 0.000 1.210 172 I HN 0.998 nan 8.210 nan 0.000 0.450 173 G N 3.148 111.969 108.800 0.034 0.000 2.494 173 G HA2 0.332 4.309 3.960 0.027 0.000 0.308 173 G HA3 0.332 4.309 3.960 0.027 0.000 0.308 173 G C -1.150 173.782 174.900 0.053 0.000 1.263 173 G CA -0.458 44.666 45.100 0.040 0.000 0.840 173 G HN 0.246 nan 8.290 nan 0.000 0.479 174 T N 0.478 115.065 114.554 0.056 0.000 2.870 174 T HA 0.459 4.825 4.350 0.027 0.000 0.300 174 T C -0.197 174.546 174.700 0.072 0.000 0.989 174 T CA 0.223 62.367 62.100 0.074 0.000 1.139 174 T CB 1.041 69.948 68.868 0.065 0.000 0.920 174 T HN 0.521 nan 8.240 nan 0.000 0.537 175 V N 5.558 125.535 119.914 0.105 0.000 2.483 175 V HA 0.399 4.535 4.120 0.027 0.000 0.297 175 V C -0.176 175.999 176.094 0.136 0.000 1.027 175 V CA -0.859 61.492 62.300 0.085 0.000 0.855 175 V CB 1.595 33.441 31.823 0.040 0.000 0.995 175 V HN 0.715 nan 8.190 nan 0.000 0.424 176 L N 5.421 126.696 121.223 0.086 0.000 2.275 176 L HA 0.651 5.007 4.340 0.027 0.000 0.288 176 L C -0.593 176.309 176.870 0.054 0.000 1.046 176 L CA -0.716 54.174 54.840 0.083 0.000 0.805 176 L CB 1.689 43.776 42.059 0.046 0.000 1.193 176 L HN 0.327 nan 8.230 nan 0.000 0.426 177 V N 2.528 122.480 119.914 0.062 0.000 2.409 177 V HA 0.900 5.036 4.120 0.027 0.000 0.291 177 V C 0.387 176.453 176.094 -0.046 0.000 1.020 177 V CA -0.229 62.072 62.300 0.001 0.000 0.848 177 V CB 1.274 33.101 31.823 0.008 0.000 0.990 177 V HN 0.998 nan 8.190 nan 0.000 0.430 178 G N 5.032 113.805 108.800 -0.046 0.000 2.489 178 G HA2 0.505 4.481 3.960 0.027 0.000 0.305 178 G HA3 0.505 4.481 3.960 0.027 0.000 0.305 178 G C -3.090 171.787 174.900 -0.038 0.000 1.311 178 G CA -0.634 44.435 45.100 -0.052 0.000 0.813 178 G HN 0.379 nan 8.290 nan 0.000 0.480 179 P HA 0.162 nan 4.420 nan 0.000 0.231 179 P C 0.154 177.442 177.300 -0.020 0.000 1.756 179 P CA 0.414 63.500 63.100 -0.023 0.000 0.990 179 P CB -0.179 31.511 31.700 -0.016 0.000 1.973 180 T N 1.398 115.938 114.554 -0.023 0.000 2.909 180 T HA 0.322 4.688 4.350 0.027 0.000 0.289 180 T C -1.258 173.429 174.700 -0.022 0.000 1.005 180 T CA -1.848 60.238 62.100 -0.023 0.000 1.084 180 T CB 0.650 69.503 68.868 -0.025 0.000 0.975 180 T HN -0.027 nan 8.240 nan 0.000 0.509 181 P HA 0.039 nan 4.420 nan 0.000 0.216 181 P C -0.052 177.237 177.300 -0.018 0.000 1.150 181 P CA 0.739 63.828 63.100 -0.019 0.000 0.837 181 P CB 0.017 31.705 31.700 -0.020 0.000 0.786 182 V N -5.204 114.698 119.914 -0.020 0.000 3.147 182 V HA 0.500 4.636 4.120 0.027 0.000 0.306 182 V C -1.235 174.847 176.094 -0.020 0.000 1.209 182 V CA -1.394 60.895 62.300 -0.018 0.000 1.023 182 V CB 1.957 33.770 31.823 -0.017 0.000 1.059 182 V HN -0.250 nan 8.190 nan 0.000 0.435 183 N N 2.780 121.468 118.700 -0.019 0.000 2.475 183 N HA 0.524 5.280 4.740 0.027 0.000 0.267 183 N C -0.435 175.064 175.510 -0.018 0.000 1.169 183 N CA 0.278 53.317 53.050 -0.020 0.000 0.947 183 N CB 0.950 39.426 38.487 -0.020 0.000 1.061 183 N HN 0.941 nan 8.380 nan 0.000 0.466 184 I N -0.870 119.689 120.570 -0.018 0.000 2.545 184 I HA 0.511 4.698 4.170 0.027 0.000 0.292 184 I C -0.854 175.254 176.117 -0.015 0.000 1.040 184 I CA -0.803 60.486 61.300 -0.018 0.000 1.068 184 I CB 1.598 39.585 38.000 -0.021 0.000 1.251 184 I HN 0.121 nan 8.210 nan 0.000 0.424 185 I N 5.240 125.801 120.570 -0.014 0.000 2.307 185 I HA 0.515 4.701 4.170 0.027 0.000 0.289 185 I C 0.948 177.057 176.117 -0.012 0.000 1.021 185 I CA -0.067 61.226 61.300 -0.011 0.000 1.224 185 I CB 0.435 38.428 38.000 -0.010 0.000 1.376 185 I HN 0.935 nan 8.210 nan 0.000 0.470 186 G N 5.734 114.529 108.800 -0.009 0.000 2.563 186 G HA2 0.297 4.273 3.960 0.027 0.000 0.283 186 G HA3 0.297 4.273 3.960 0.027 0.000 0.283 186 G C 0.904 175.798 174.900 -0.008 0.000 1.309 186 G CA -0.480 44.614 45.100 -0.010 0.000 1.022 186 G HN 0.588 nan 8.290 nan 0.000 0.501 187 R N -0.189 120.307 120.500 -0.008 0.000 2.152 187 R HA -0.095 4.261 4.340 0.027 0.000 0.232 187 R C 2.162 178.460 176.300 -0.003 0.000 1.117 187 R CA 1.448 57.544 56.100 -0.007 0.000 0.981 187 R CB -0.098 30.198 30.300 -0.005 0.000 0.870 187 R HN 0.748 nan 8.270 nan 0.000 0.451 188 D N 0.854 121.255 120.400 0.002 0.000 2.117 188 D HA -0.198 4.458 4.640 0.027 0.000 0.197 188 D C 1.717 178.021 176.300 0.007 0.000 0.987 188 D CA 1.308 55.312 54.000 0.007 0.000 0.829 188 D CB -0.291 40.517 40.800 0.013 0.000 0.961 188 D HN 0.286 nan 8.370 nan 0.000 0.460 189 L N -0.502 120.723 121.223 0.004 0.000 2.357 189 L HA 0.159 4.516 4.340 0.027 0.000 0.211 189 L C 2.754 179.621 176.870 -0.005 0.000 1.075 189 L CA -0.030 54.812 54.840 0.004 0.000 0.830 189 L CB -0.113 41.950 42.059 0.007 0.000 0.996 189 L HN -0.057 nan 8.230 nan 0.000 0.467 190 L N 0.326 121.542 121.223 -0.012 0.000 2.079 190 L HA -0.198 4.158 4.340 0.027 0.000 0.210 190 L C 2.833 179.687 176.870 -0.027 0.000 1.081 190 L CA 2.027 56.852 54.840 -0.025 0.000 0.752 190 L CB -0.877 41.168 42.059 -0.025 0.000 0.896 190 L HN 0.468 nan 8.230 nan 0.000 0.433 191 T N -3.793 110.752 114.554 -0.015 0.000 2.867 191 T HA -0.195 4.171 4.350 0.027 0.000 0.268 191 T C 1.749 176.444 174.700 -0.008 0.000 1.057 191 T CA 0.774 62.867 62.100 -0.012 0.000 1.136 191 T CB -0.238 68.627 68.868 -0.005 0.000 0.874 191 T HN 0.363 nan 8.240 nan 0.000 0.466 192 Q N 1.004 120.803 119.800 -0.002 0.000 2.170 192 Q HA 0.022 4.378 4.340 0.027 0.000 0.203 192 Q C 2.364 178.371 176.000 0.011 0.000 0.976 192 Q CA 1.536 57.345 55.803 0.009 0.000 0.858 192 Q CB -0.453 28.295 28.738 0.016 0.000 0.907 192 Q HN 0.855 nan 8.270 nan 0.000 0.433 193 I N -4.114 116.450 120.570 -0.011 0.000 3.793 193 I HA 0.348 4.534 4.170 0.027 0.000 0.315 193 I C 0.818 176.882 176.117 -0.088 0.000 1.275 193 I CA 0.519 61.796 61.300 -0.039 0.000 1.214 193 I CB 0.069 38.005 38.000 -0.106 0.000 1.018 193 I HN 0.133 nan 8.210 nan 0.000 0.439 194 G N 1.799 110.569 108.800 -0.051 0.000 2.182 194 G HA2 -0.190 3.786 3.960 0.027 0.000 0.248 194 G HA3 -0.190 3.786 3.960 0.027 0.000 0.248 194 G C 0.301 175.163 174.900 -0.064 0.000 1.042 194 G CA 0.020 45.092 45.100 -0.047 0.000 0.775 194 G HN 0.938 nan 8.290 nan 0.000 0.501 195 A N 0.069 122.847 122.820 -0.069 0.000 2.388 195 A HA 0.861 5.197 4.320 0.027 0.000 0.257 195 A C 0.785 178.345 177.584 -0.039 0.000 1.095 195 A CA 1.051 53.050 52.037 -0.063 0.000 0.791 195 A CB 0.607 19.568 19.000 -0.065 0.000 1.029 195 A HN 1.912 nan 8.150 nan 0.000 0.489 196 T N -0.100 114.434 114.554 -0.033 0.000 2.896 196 T HA 0.658 5.025 4.350 0.027 0.000 0.297 196 T C -0.622 174.071 174.700 -0.012 0.000 1.108 196 T CA -0.707 61.380 62.100 -0.023 0.000 1.004 196 T CB 0.870 69.720 68.868 -0.030 0.000 1.159 196 T HN 0.447 nan 8.240 nan 0.000 0.499 197 L N 2.070 123.296 121.223 0.003 0.000 2.309 197 L HA 0.586 4.942 4.340 0.027 0.000 0.282 197 L C -0.107 176.776 176.870 0.022 0.000 1.036 197 L CA -0.838 54.027 54.840 0.041 0.000 0.806 197 L CB 1.127 43.239 42.059 0.088 0.000 1.220 197 L HN 0.697 nan 8.230 nan 0.000 0.429 198 N N 3.619 122.348 118.700 0.049 0.000 2.235 198 N HA 0.652 5.408 4.740 0.027 0.000 0.293 198 N C -1.270 174.297 175.510 0.095 0.000 1.083 198 N CA -0.318 52.711 53.050 -0.036 0.000 0.801 198 N CB 2.915 41.379 38.487 -0.038 0.000 1.559 198 N HN 0.398 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.543 4.527 0.027 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574