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 1a7h_1_B DATA FIRST_RESID 87 DATA SEQUENCE MYKIQIFEKG DFNGQMHETT EDCPSIMEQF HMREVHSCKV LEGAWIFYEL DATA SEQUENCE PNYRGRQYLL DKKEYRKPVD WGAASPAVQS FRRIVE 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 87 M HA 0.000 nan 4.480 nan 0.000 0.227 87 M C 0.000 176.034 176.300 -0.443 0.000 1.140 87 M CA 0.000 55.155 55.300 -0.241 0.000 0.988 87 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 88 Y N 0.632 120.975 120.300 0.072 0.000 2.376 88 Y HA 0.835 5.385 4.550 0.000 0.000 0.340 88 Y C -0.439 175.679 175.900 0.363 0.000 0.965 88 Y CA -0.551 57.661 58.100 0.187 0.000 1.078 88 Y CB 2.241 40.674 38.460 -0.044 0.000 1.193 88 Y HN 0.695 nan 8.280 nan 0.000 0.452 89 K N 4.003 124.760 120.400 0.594 0.000 2.561 89 K HA 0.599 4.919 4.320 0.000 0.000 0.254 89 K C -2.139 174.543 176.600 0.137 0.000 0.942 89 K CA -0.532 55.956 56.287 0.334 0.000 0.818 89 K CB 2.304 34.905 32.500 0.168 0.000 1.306 89 K HN 0.797 nan 8.250 nan 0.000 0.435 90 I N 2.418 122.895 120.570 -0.155 0.000 2.752 90 I HA 0.341 4.511 4.170 0.000 0.000 0.295 90 I C -1.792 174.095 176.117 -0.383 0.000 1.219 90 I CA -0.503 60.508 61.300 -0.481 0.000 1.030 90 I CB 2.382 39.584 38.000 -1.331 0.000 1.259 90 I HN 0.725 nan 8.210 nan 0.000 0.423 91 Q N 7.042 126.653 119.800 -0.316 0.000 2.330 91 Q HA 0.595 4.935 4.340 0.000 0.000 0.269 91 Q C -1.047 174.738 176.000 -0.357 0.000 1.022 91 Q CA -0.711 54.876 55.803 -0.359 0.000 0.796 91 Q CB 3.008 31.555 28.738 -0.319 0.000 1.271 91 Q HN 0.600 nan 8.270 nan 0.000 0.450 92 I N -1.469 118.825 120.570 -0.460 0.000 2.562 92 I HA 0.668 4.838 4.170 0.000 0.000 0.301 92 I C -1.064 174.860 176.117 -0.322 0.000 1.003 92 I CA -0.915 60.243 61.300 -0.236 0.000 1.127 92 I CB 1.160 39.015 38.000 -0.241 0.000 1.304 92 I HN 0.336 nan 8.210 nan 0.000 0.446 93 F N 2.015 122.035 119.950 0.116 0.000 2.561 93 F HA 0.400 4.927 4.527 0.000 0.000 0.321 93 F C 1.183 177.084 175.800 0.168 0.000 1.065 93 F CA -0.602 57.480 58.000 0.137 0.000 0.934 93 F CB 1.936 41.048 39.000 0.187 0.000 1.215 93 F HN 0.594 nan 8.300 nan 0.000 0.471 94 E N 0.743 121.137 120.200 0.322 0.000 2.152 94 E HA -0.010 4.340 4.350 0.000 0.000 0.192 94 E C -0.251 176.441 176.600 0.154 0.000 0.983 94 E CA 1.247 57.788 56.400 0.234 0.000 0.818 94 E CB 0.333 30.123 29.700 0.150 0.000 0.758 94 E HN 0.462 nan 8.360 nan 0.000 0.467 95 K N -1.135 119.348 120.400 0.138 0.000 2.350 95 K HA 0.489 4.809 4.320 0.000 0.000 0.241 95 K C -0.063 176.573 176.600 0.060 0.000 0.994 95 K CA -0.575 55.699 56.287 -0.023 0.000 0.839 95 K CB 1.774 34.235 32.500 -0.065 0.000 1.244 95 K HN 0.077 nan 8.250 nan 0.000 0.443 96 G N -0.143 108.656 108.800 -0.002 0.000 2.716 96 G HA2 -0.026 3.934 3.960 0.000 0.000 0.251 96 G HA3 -0.026 3.934 3.960 0.000 0.000 0.251 96 G C -0.259 174.492 174.900 -0.249 0.000 1.224 96 G CA -0.074 44.985 45.100 -0.068 0.000 0.891 96 G HN 0.859 nan 8.290 nan 0.000 0.561 97 D N -0.586 119.542 120.400 -0.454 0.000 2.782 97 D HA -0.203 4.438 4.640 0.000 0.000 0.231 97 D C 0.188 176.050 176.300 -0.730 0.000 1.163 97 D CA 1.563 55.140 54.000 -0.705 0.000 0.680 97 D CB -0.640 39.946 40.800 -0.357 0.000 1.062 97 D HN 0.510 nan 8.370 nan 0.000 0.425 98 F N -2.936 116.728 119.950 -0.478 0.000 3.018 98 F HA -0.291 4.236 4.527 0.000 0.000 0.287 98 F C 0.858 176.269 175.800 -0.648 0.000 0.813 98 F CA 0.245 57.582 58.000 -1.106 0.000 1.209 98 F CB -2.153 36.291 39.000 -0.928 0.000 1.321 98 F HN 0.074 nan 8.300 nan 0.000 0.477 99 N N 0.501 119.105 118.700 -0.160 0.000 2.502 99 N HA 0.718 5.458 4.740 0.000 0.000 0.280 99 N C 0.877 176.473 175.510 0.143 0.000 1.223 99 N CA 0.473 53.531 53.050 0.014 0.000 0.966 99 N CB 1.448 39.922 38.487 -0.022 0.000 1.203 99 N HN 0.501 nan 8.380 nan 0.000 0.565 100 G N -0.004 108.873 108.800 0.128 0.000 2.725 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 100 G C -0.683 174.314 174.900 0.162 0.000 1.357 100 G CA -0.640 44.536 45.100 0.127 0.000 0.866 100 G HN 0.493 nan 8.290 nan 0.000 0.548 101 Q N -0.128 119.727 119.800 0.091 0.000 2.286 101 Q HA 0.257 4.597 4.340 0.000 0.000 0.290 101 Q C 0.575 176.525 176.000 -0.084 0.000 1.049 101 Q CA 0.491 56.286 55.803 -0.013 0.000 0.923 101 Q CB 0.840 29.576 28.738 -0.002 0.000 1.183 101 Q HN 0.616 nan 8.270 nan 0.000 0.383 102 M N 3.589 123.017 119.600 -0.286 0.000 2.528 102 M HA 0.324 4.804 4.480 0.000 0.000 0.321 102 M C -1.407 174.503 176.300 -0.650 0.000 1.153 102 M CA -0.451 54.525 55.300 -0.540 0.000 0.951 102 M CB 1.507 33.800 32.600 -0.510 0.000 1.705 102 M HN 0.599 nan 8.290 nan 0.000 0.451 103 H N 1.916 120.720 119.070 -0.442 0.000 2.877 103 H HA 0.314 4.870 4.556 0.000 0.000 0.347 103 H C -1.476 173.607 175.328 -0.409 0.000 1.042 103 H CA -0.474 55.351 56.048 -0.371 0.000 1.276 103 H CB 1.900 31.320 29.762 -0.570 0.000 1.681 103 H HN 0.694 nan 8.280 nan 0.000 0.521 104 E N 1.997 122.135 120.200 -0.104 0.000 2.166 104 E HA 0.427 4.777 4.350 0.000 0.000 0.275 104 E C -0.920 175.694 176.600 0.023 0.000 0.941 104 E CA -0.493 55.849 56.400 -0.097 0.000 0.784 104 E CB 1.718 31.386 29.700 -0.054 0.000 1.115 104 E HN 0.509 nan 8.360 nan 0.000 0.399 105 T N 1.136 115.702 114.554 0.021 0.000 2.894 105 T HA 0.307 4.657 4.350 0.000 0.000 0.309 105 T C 0.086 174.949 174.700 0.273 0.000 1.208 105 T CA -0.206 62.017 62.100 0.205 0.000 1.016 105 T CB 1.505 70.609 68.868 0.393 0.000 1.192 105 T HN 0.543 nan 8.240 nan 0.000 0.491 106 T N -0.465 114.317 114.554 0.379 0.000 3.043 106 T HA 0.372 4.722 4.350 0.000 0.000 0.272 106 T C 0.282 175.267 174.700 0.475 0.000 0.990 106 T CA -0.331 62.046 62.100 0.462 0.000 0.897 106 T CB -0.064 68.977 68.868 0.288 0.000 1.111 106 T HN 0.748 nan 8.240 nan 0.000 0.529 107 E N 0.592 121.090 120.200 0.496 0.000 2.378 107 E HA 0.519 4.869 4.350 0.000 0.000 0.265 107 E C -1.571 175.331 176.600 0.505 0.000 0.932 107 E CA -1.046 55.557 56.400 0.339 0.000 0.795 107 E CB 0.954 30.777 29.700 0.205 0.000 1.296 107 E HN -0.090 nan 8.360 nan 0.000 0.438 108 D N 0.239 120.807 120.400 0.280 0.000 2.382 108 D HA 0.130 4.771 4.640 0.000 0.000 0.240 108 D C -0.861 175.546 176.300 0.180 0.000 1.146 108 D CA -0.057 54.131 54.000 0.312 0.000 0.897 108 D CB 1.153 42.028 40.800 0.125 0.000 1.197 108 D HN 0.414 nan 8.370 nan 0.000 0.432 109 C N 3.941 123.211 119.300 -0.048 0.000 2.407 109 C HA 0.341 4.801 4.460 0.000 0.000 0.328 109 C C -1.660 173.136 174.990 -0.322 0.000 1.137 109 C CA -1.790 57.007 59.018 -0.368 0.000 1.390 109 C CB 0.888 28.070 27.740 -0.929 0.000 1.989 109 C HN 0.459 nan 8.230 nan 0.000 0.432 110 P HA 0.018 nan 4.420 nan 0.000 0.229 110 P C 0.146 177.151 177.300 -0.491 0.000 1.160 110 P CA 1.022 63.778 63.100 -0.574 0.000 0.777 110 P CB 0.392 31.872 31.700 -0.366 0.000 0.814 111 S N -0.926 114.551 115.700 -0.372 0.000 2.545 111 S HA 0.291 4.761 4.470 0.000 0.000 0.259 111 S C 0.651 175.091 174.600 -0.267 0.000 1.092 111 S CA -0.665 57.360 58.200 -0.292 0.000 1.054 111 S CB -0.165 62.886 63.200 -0.248 0.000 1.146 111 S HN -0.172 nan 8.310 nan 0.000 0.447 112 I N 3.633 124.091 120.570 -0.187 0.000 2.286 112 I HA -0.144 4.026 4.170 0.000 0.000 0.248 112 I C 2.502 178.565 176.117 -0.090 0.000 1.115 112 I CA 1.165 62.431 61.300 -0.056 0.000 1.392 112 I CB -0.225 37.800 38.000 0.041 0.000 1.065 112 I HN 0.662 nan 8.210 nan 0.000 0.418 113 M N 0.858 120.394 119.600 -0.107 0.000 2.132 113 M HA -0.170 4.310 4.480 0.000 0.000 0.263 113 M C 2.143 178.302 176.300 -0.236 0.000 1.065 113 M CA 1.830 57.071 55.300 -0.099 0.000 1.122 113 M CB -0.354 32.216 32.600 -0.050 0.000 1.365 113 M HN 0.051 nan 8.290 nan 0.000 0.411 114 E N -0.495 119.544 120.200 -0.268 0.000 2.072 114 E HA -0.230 4.120 4.350 0.000 0.000 0.191 114 E C 2.037 178.307 176.600 -0.551 0.000 0.985 114 E CA 1.462 57.665 56.400 -0.329 0.000 0.801 114 E CB -0.377 29.175 29.700 -0.246 0.000 0.750 114 E HN 0.628 nan 8.360 nan 0.000 0.452 115 Q N -0.240 119.206 119.800 -0.590 0.000 2.008 115 Q HA -0.048 4.293 4.340 0.000 0.000 0.196 115 Q C 1.458 176.855 176.000 -1.004 0.000 0.973 115 Q CA 1.361 56.669 55.803 -0.824 0.000 0.826 115 Q CB -0.071 28.060 28.738 -1.011 0.000 0.894 115 Q HN 0.167 nan 8.270 nan 0.000 0.439 116 F N -1.043 118.634 119.950 -0.455 0.000 2.721 116 F HA 0.275 4.802 4.527 0.000 0.000 0.301 116 F C -0.279 175.389 175.800 -0.220 0.000 1.096 116 F CA 0.128 57.840 58.000 -0.479 0.000 1.308 116 F CB -0.030 38.612 39.000 -0.596 0.000 1.086 116 F HN 0.165 nan 8.300 nan 0.000 0.587 117 H N -0.592 118.482 119.070 0.006 0.000 2.756 117 H HA -0.166 4.390 4.556 0.000 0.000 0.315 117 H C -0.288 175.094 175.328 0.090 0.000 1.210 117 H CA 0.434 56.505 56.048 0.037 0.000 1.150 117 H CB -1.955 27.833 29.762 0.043 0.000 1.463 117 H HN 0.244 nan 8.280 nan 0.000 0.427 118 M N -0.411 119.284 119.600 0.159 0.000 2.395 118 M HA 0.339 4.819 4.480 0.000 0.000 0.307 118 M C 1.027 177.394 176.300 0.112 0.000 1.091 118 M CA -0.564 54.833 55.300 0.161 0.000 0.919 118 M CB 2.057 34.765 32.600 0.179 0.000 1.662 118 M HN 0.181 nan 8.290 nan 0.000 0.440 119 R N 0.655 121.223 120.500 0.113 0.000 2.140 119 R HA 0.127 4.467 4.340 0.000 0.000 0.213 119 R C -0.175 176.177 176.300 0.087 0.000 1.059 119 R CA 0.887 57.038 56.100 0.086 0.000 1.000 119 R CB 0.497 30.848 30.300 0.084 0.000 0.910 119 R HN 0.683 nan 8.270 nan 0.000 0.455 120 E N -0.346 119.930 120.200 0.127 0.000 2.392 120 E HA 0.390 4.740 4.350 0.000 0.000 0.269 120 E C -1.447 175.245 176.600 0.154 0.000 0.924 120 E CA -0.800 55.663 56.400 0.106 0.000 0.784 120 E CB 3.125 32.881 29.700 0.094 0.000 1.292 120 E HN -0.241 nan 8.360 nan 0.000 0.447 121 V N 2.099 122.078 119.914 0.109 0.000 2.409 121 V HA 0.147 4.267 4.120 0.000 0.000 0.290 121 V C 0.230 176.503 176.094 0.298 0.000 1.017 121 V CA -0.516 61.903 62.300 0.199 0.000 0.841 121 V CB 0.889 32.735 31.823 0.038 0.000 1.003 121 V HN 0.752 nan 8.190 nan 0.000 0.426 122 H N 2.425 121.674 119.070 0.298 0.000 2.544 122 H HA 0.189 4.745 4.556 0.000 0.000 0.269 122 H C 0.831 176.325 175.328 0.277 0.000 0.970 122 H CA 0.812 57.002 56.048 0.238 0.000 1.219 122 H CB 1.009 30.840 29.762 0.114 0.000 1.421 122 H HN 0.693 nan 8.280 nan 0.000 0.555 123 S N -0.114 115.914 115.700 0.546 0.000 2.578 123 S HA 0.467 4.938 4.470 0.000 0.000 0.272 123 S C -0.696 174.334 174.600 0.716 0.000 1.145 123 S CA -0.609 57.911 58.200 0.534 0.000 0.835 123 S CB 2.047 65.286 63.200 0.066 0.000 1.104 123 S HN 0.392 nan 8.310 nan 0.000 0.458 124 C N -0.095 119.659 119.300 0.758 0.000 3.306 124 C HA 0.880 5.340 4.460 0.000 0.000 0.335 124 C C -2.056 173.295 174.990 0.602 0.000 1.382 124 C CA -0.776 58.608 59.018 0.610 0.000 1.254 124 C CB 0.692 28.542 27.740 0.184 0.000 1.555 124 C HN 1.163 nan 8.230 nan 0.000 0.463 125 K N 1.430 122.023 120.400 0.322 0.000 2.507 125 K HA 0.608 4.928 4.320 0.000 0.000 0.252 125 K C -1.394 175.223 176.600 0.028 0.000 0.943 125 K CA -0.473 55.917 56.287 0.173 0.000 0.808 125 K CB 2.382 34.892 32.500 0.017 0.000 1.142 125 K HN 0.554 nan 8.250 nan 0.000 0.426 126 V N 5.935 125.897 119.914 0.080 0.000 2.284 126 V HA 0.087 4.208 4.120 0.000 0.000 0.260 126 V C 1.244 177.373 176.094 0.059 0.000 1.084 126 V CA -0.153 62.159 62.300 0.019 0.000 0.894 126 V CB 0.063 31.963 31.823 0.129 0.000 1.119 126 V HN 0.773 nan 8.190 nan 0.000 0.484 127 L N 2.080 123.320 121.223 0.029 0.000 2.156 127 L HA 0.120 4.460 4.340 0.000 0.000 0.208 127 L C 0.866 177.769 176.870 0.054 0.000 1.095 127 L CA 1.155 56.012 54.840 0.029 0.000 0.770 127 L CB 0.057 42.124 42.059 0.013 0.000 0.914 127 L HN 0.541 nan 8.230 nan 0.000 0.439 128 E N -1.600 118.668 120.200 0.113 0.000 2.363 128 E HA 0.538 4.888 4.350 0.000 0.000 0.281 128 E C -0.331 176.351 176.600 0.137 0.000 0.953 128 E CA 0.367 56.813 56.400 0.077 0.000 0.778 128 E CB 1.836 31.562 29.700 0.043 0.000 1.220 128 E HN 0.175 nan 8.360 nan 0.000 0.431 129 G N 1.331 110.100 108.800 -0.051 0.000 2.698 129 G HA2 0.378 4.339 3.960 0.000 0.000 0.225 129 G HA3 0.378 4.339 3.960 0.000 0.000 0.225 129 G C -0.870 174.095 174.900 0.109 0.000 1.345 129 G CA -0.270 44.720 45.100 -0.183 0.000 0.871 129 G HN 1.061 nan 8.290 nan 0.000 0.540 130 A N -1.138 121.740 122.820 0.096 0.000 2.414 130 A HA 0.862 5.182 4.320 0.000 0.000 0.306 130 A C -1.064 176.545 177.584 0.042 0.000 1.054 130 A CA -0.179 51.955 52.037 0.161 0.000 0.724 130 A CB 1.204 20.254 19.000 0.083 0.000 1.267 130 A HN 1.479 nan 8.150 nan 0.000 0.418 131 W N 0.403 121.708 121.300 0.008 0.000 3.029 131 W HA 0.720 5.380 4.660 0.000 0.000 0.339 131 W C -0.651 175.821 176.519 -0.077 0.000 1.198 131 W CA -0.530 56.808 57.345 -0.011 0.000 1.148 131 W CB 1.391 30.810 29.460 -0.068 0.000 1.451 131 W HN 0.492 nan 8.180 nan 0.000 0.564 132 I N 2.545 123.260 120.570 0.243 0.000 2.389 132 I HA 0.304 4.474 4.170 0.000 0.000 0.288 132 I C -0.980 175.244 176.117 0.178 0.000 0.999 132 I CA -0.893 60.422 61.300 0.024 0.000 1.129 132 I CB 0.852 38.754 38.000 -0.163 0.000 1.288 132 I HN 0.014 nan 8.210 nan 0.000 0.444 133 F N 5.529 125.371 119.950 -0.181 0.000 2.404 133 F HA 0.502 5.029 4.527 0.000 0.000 0.339 133 F C -0.290 175.433 175.800 -0.128 0.000 1.105 133 F CA -0.991 56.978 58.000 -0.052 0.000 1.087 133 F CB 0.976 39.871 39.000 -0.175 0.000 1.143 133 F HN 0.221 nan 8.300 nan 0.000 0.491 134 Y N 0.987 121.471 120.300 0.307 0.000 2.462 134 Y HA 0.206 4.756 4.550 0.000 0.000 0.346 134 Y C 1.195 177.195 175.900 0.166 0.000 0.976 134 Y CA -0.848 57.372 58.100 0.201 0.000 1.044 134 Y CB 1.609 40.172 38.460 0.171 0.000 1.230 134 Y HN 0.672 nan 8.280 nan 0.000 0.455 135 E N 2.137 122.538 120.200 0.336 0.000 2.072 135 E HA -0.063 4.287 4.350 0.000 0.000 0.191 135 E C -0.522 176.167 176.600 0.149 0.000 0.985 135 E CA 1.011 57.566 56.400 0.258 0.000 0.801 135 E CB 0.256 30.101 29.700 0.241 0.000 0.750 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 L N 1.475 122.770 121.223 0.120 0.000 2.322 136 L HA 0.453 4.793 4.340 0.000 0.000 0.269 136 L C -2.184 174.654 176.870 -0.053 0.000 1.012 136 L CA -2.795 52.061 54.840 0.027 0.000 0.815 136 L CB 1.626 43.691 42.059 0.010 0.000 1.295 136 L HN -0.007 nan 8.230 nan 0.000 0.438 137 P HA -0.028 nan 4.420 nan 0.000 0.270 137 P C -0.629 176.472 177.300 -0.331 0.000 1.227 137 P CA 0.060 63.022 63.100 -0.230 0.000 0.788 137 P CB 0.299 31.887 31.700 -0.188 0.000 0.926 138 N N -0.667 117.694 118.700 -0.564 0.000 2.747 138 N HA -0.221 4.519 4.740 0.000 0.000 0.249 138 N C -0.577 174.537 175.510 -0.661 0.000 1.107 138 N CA 0.829 53.470 53.050 -0.681 0.000 0.707 138 N CB -2.291 35.994 38.487 -0.336 0.000 1.054 138 N HN 0.526 nan 8.380 nan 0.000 0.555 139 Y N -2.987 117.038 120.300 -0.458 0.000 3.234 139 Y HA -0.304 4.247 4.550 0.000 0.000 0.207 139 Y C 0.825 176.251 175.900 -0.790 0.000 1.316 139 Y CA 0.636 58.073 58.100 -1.105 0.000 1.309 139 Y CB -1.670 36.197 38.460 -0.988 0.000 1.408 139 Y HN 0.228 nan 8.280 nan 0.000 0.544 140 R N -0.173 120.164 120.500 -0.273 0.000 2.912 140 R HA 0.835 5.175 4.340 0.000 0.000 0.262 140 R C 0.904 177.263 176.300 0.098 0.000 1.057 140 R CA -0.470 55.601 56.100 -0.048 0.000 0.981 140 R CB 1.633 31.897 30.300 -0.060 0.000 1.201 140 R HN 0.684 nan 8.270 nan 0.000 0.484 141 G N 0.995 109.854 108.800 0.100 0.000 2.615 141 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 141 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 141 G C -0.923 174.050 174.900 0.121 0.000 1.339 141 G CA -0.588 44.575 45.100 0.105 0.000 0.884 141 G HN 0.504 nan 8.290 nan 0.000 0.559 142 R N 0.641 121.181 120.500 0.066 0.000 2.537 142 R HA 0.347 4.688 4.340 0.000 0.000 0.280 142 R C 0.507 176.637 176.300 -0.283 0.000 1.058 142 R CA 0.387 56.429 56.100 -0.097 0.000 1.057 142 R CB 0.301 30.550 30.300 -0.085 0.000 0.973 142 R HN 0.594 nan 8.270 nan 0.000 0.438 143 Q N 2.157 121.674 119.800 -0.471 0.000 2.266 143 Q HA 0.400 4.740 4.340 0.000 0.000 0.261 143 Q C -1.285 174.233 176.000 -0.802 0.000 0.985 143 Q CA -0.627 54.846 55.803 -0.549 0.000 0.873 143 Q CB 1.883 30.434 28.738 -0.311 0.000 1.306 143 Q HN 0.447 nan 8.270 nan 0.000 0.447 144 Y N 0.360 120.646 120.300 -0.024 0.000 2.524 144 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 144 Y C -0.974 174.876 175.900 -0.084 0.000 1.005 144 Y CA -0.956 57.166 58.100 0.037 0.000 1.025 144 Y CB 1.387 39.970 38.460 0.205 0.000 1.275 144 Y HN 0.455 nan 8.280 nan 0.000 0.460 145 L N 3.742 125.016 121.223 0.085 0.000 2.313 145 L HA 0.567 4.908 4.340 0.000 0.000 0.283 145 L C -1.307 175.524 176.870 -0.064 0.000 1.013 145 L CA -0.367 54.467 54.840 -0.009 0.000 0.816 145 L CB 1.029 43.107 42.059 0.031 0.000 1.236 145 L HN 0.486 nan 8.230 nan 0.000 0.419 146 L N 3.663 124.787 121.223 -0.165 0.000 2.316 146 L HA 0.437 4.777 4.340 0.000 0.000 0.280 146 L C -0.497 176.419 176.870 0.077 0.000 1.006 146 L CA -0.701 54.016 54.840 -0.205 0.000 0.836 146 L CB 1.402 42.997 42.059 -0.773 0.000 1.221 146 L HN 0.493 nan 8.230 nan 0.000 0.418 147 D N 2.386 122.908 120.400 0.204 0.000 2.433 147 D HA 0.087 4.727 4.640 0.000 0.000 0.255 147 D C 0.208 176.636 176.300 0.213 0.000 1.226 147 D CA -0.258 53.849 54.000 0.178 0.000 1.015 147 D CB 1.125 42.015 40.800 0.150 0.000 1.091 147 D HN 0.194 nan 8.370 nan 0.000 0.527 148 K N 1.742 122.223 120.400 0.135 0.000 2.237 148 K HA 0.085 4.405 4.320 0.000 0.000 0.283 148 K C -0.560 176.075 176.600 0.059 0.000 1.080 148 K CA 0.438 56.790 56.287 0.108 0.000 0.965 148 K CB -0.429 32.105 32.500 0.057 0.000 1.098 148 K HN 0.404 nan 8.250 nan 0.000 0.434 149 K N 1.764 122.199 120.400 0.060 0.000 2.756 149 K HA 0.293 4.613 4.320 0.000 0.000 0.286 149 K C -1.026 175.483 176.600 -0.152 0.000 1.029 149 K CA -1.069 55.153 56.287 -0.108 0.000 0.791 149 K CB 0.683 33.030 32.500 -0.256 0.000 1.481 149 K HN 0.174 nan 8.250 nan 0.000 0.360 150 E N 0.326 120.381 120.200 -0.243 0.000 2.214 150 E HA 0.370 4.720 4.350 0.000 0.000 0.274 150 E C -1.395 175.096 176.600 -0.182 0.000 0.977 150 E CA -0.856 55.522 56.400 -0.037 0.000 0.827 150 E CB 1.260 30.995 29.700 0.058 0.000 1.130 150 E HN 0.348 nan 8.360 nan 0.000 0.394 151 Y N -0.049 120.495 120.300 0.406 0.000 2.402 151 Y HA 0.256 4.806 4.550 0.000 0.000 0.325 151 Y C 1.206 177.213 175.900 0.178 0.000 1.009 151 Y CA -0.523 57.762 58.100 0.309 0.000 1.278 151 Y CB 0.969 39.697 38.460 0.446 0.000 1.105 151 Y HN 0.652 nan 8.280 nan 0.000 0.476 152 R N 2.208 122.682 120.500 -0.044 0.000 2.148 152 R HA 0.101 4.441 4.340 0.000 0.000 0.227 152 R C 0.334 176.443 176.300 -0.318 0.000 1.103 152 R CA 1.489 57.269 56.100 -0.535 0.000 0.983 152 R CB -0.294 29.740 30.300 -0.443 0.000 0.874 152 R HN 0.582 nan 8.270 nan 0.000 0.451 153 K N -2.199 118.099 120.400 -0.170 0.000 2.556 153 K HA 0.286 4.606 4.320 0.000 0.000 0.274 153 K C -2.405 173.851 176.600 -0.573 0.000 0.966 153 K CA -1.973 54.160 56.287 -0.257 0.000 0.865 153 K CB 2.802 35.169 32.500 -0.223 0.000 1.444 153 K HN -0.256 nan 8.250 nan 0.000 0.433 154 P HA -0.220 nan 4.420 nan 0.000 0.217 154 P C 1.207 177.750 177.300 -1.262 0.000 1.151 154 P CA 1.058 63.093 63.100 -1.776 0.000 0.849 154 P CB 0.176 31.294 31.700 -0.970 0.000 0.787 155 V N 0.327 119.864 119.914 -0.629 0.000 2.392 155 V HA -0.258 3.862 4.120 0.000 0.000 0.249 155 V C 1.821 177.758 176.094 -0.263 0.000 1.059 155 V CA 2.054 64.136 62.300 -0.363 0.000 1.051 155 V CB -1.336 30.358 31.823 -0.215 0.000 0.658 155 V HN 0.188 nan 8.190 nan 0.000 0.455 156 D N -0.220 120.047 120.400 -0.221 0.000 2.309 156 D HA -0.159 4.481 4.640 0.000 0.000 0.212 156 D C 1.587 178.068 176.300 0.301 0.000 0.968 156 D CA 1.534 55.575 54.000 0.068 0.000 0.882 156 D CB -0.149 40.751 40.800 0.166 0.000 0.918 156 D HN 0.931 nan 8.370 nan 0.000 0.503 157 W N -0.478 120.858 121.300 0.060 0.000 2.966 157 W HA 0.517 5.177 4.660 0.000 0.000 0.406 157 W C 0.924 177.432 176.519 -0.018 0.000 1.027 157 W CA -0.361 56.954 57.345 -0.050 0.000 1.930 157 W CB -0.355 28.898 29.460 -0.344 0.000 1.144 157 W HN -0.054 nan 8.180 nan 0.000 0.626 158 G N 0.750 109.561 108.800 0.019 0.000 2.160 158 G HA2 0.022 3.982 3.960 0.000 0.000 0.244 158 G HA3 0.022 3.982 3.960 0.000 0.000 0.244 158 G C 0.175 175.052 174.900 -0.039 0.000 1.022 158 G CA -0.121 45.012 45.100 0.054 0.000 0.741 158 G HN 0.957 nan 8.290 nan 0.000 0.508 159 A N -0.792 121.771 122.820 -0.428 0.000 2.325 159 A HA 0.957 5.277 4.320 0.000 0.000 0.333 159 A C 1.048 178.456 177.584 -0.293 0.000 1.155 159 A CA 0.473 52.221 52.037 -0.481 0.000 0.814 159 A CB 1.525 20.012 19.000 -0.855 0.000 1.206 159 A HN 1.663 nan 8.150 nan 0.000 0.482 160 A N 0.934 123.679 122.820 -0.125 0.000 2.238 160 A HA 0.472 4.792 4.320 0.000 0.000 0.210 160 A C 1.048 178.573 177.584 -0.099 0.000 1.179 160 A CA 1.104 53.087 52.037 -0.089 0.000 0.827 160 A CB -0.395 18.597 19.000 -0.013 0.000 0.856 160 A HN 1.728 nan 8.150 nan 0.000 0.488 161 S N -1.745 113.887 115.700 -0.113 0.000 2.651 161 S HA 0.621 5.092 4.470 0.000 0.000 0.279 161 S C -2.951 171.567 174.600 -0.136 0.000 1.148 161 S CA -0.936 57.208 58.200 -0.095 0.000 0.837 161 S CB 1.716 64.906 63.200 -0.017 0.000 1.138 161 S HN -0.022 nan 8.310 nan 0.000 0.478 162 P HA 0.320 nan 4.420 nan 0.000 0.254 162 P C -0.060 177.226 177.300 -0.023 0.000 1.494 162 P CA 0.001 62.987 63.100 -0.189 0.000 0.961 162 P CB -0.327 30.941 31.700 -0.719 0.000 1.493 163 A N 0.623 123.466 122.820 0.037 0.000 2.410 163 A HA 0.431 4.751 4.320 0.000 0.000 0.292 163 A C -0.063 177.606 177.584 0.141 0.000 1.232 163 A CA 0.023 52.110 52.037 0.083 0.000 0.893 163 A CB -0.145 18.911 19.000 0.093 0.000 1.131 163 A HN 0.087 nan 8.150 nan 0.000 0.530 164 V N 3.563 123.523 119.914 0.077 0.000 2.668 164 V HA 0.340 4.460 4.120 0.000 0.000 0.304 164 V C -0.071 176.015 176.094 -0.012 0.000 1.071 164 V CA -0.458 61.852 62.300 0.016 0.000 0.894 164 V CB 1.789 33.471 31.823 -0.235 0.000 1.008 164 V HN 0.927 nan 8.190 nan 0.000 0.425 165 Q N 1.824 121.631 119.800 0.012 0.000 2.140 165 Q HA 0.310 4.650 4.340 0.000 0.000 0.227 165 Q C 0.287 176.231 176.000 -0.093 0.000 0.798 165 Q CA 0.328 56.112 55.803 -0.032 0.000 0.987 165 Q CB 1.677 30.398 28.738 -0.028 0.000 1.161 165 Q HN 0.945 nan 8.270 nan 0.000 0.480 166 S N -0.354 115.328 115.700 -0.030 0.000 2.565 166 S HA 0.793 5.263 4.470 0.000 0.000 0.269 166 S C -0.921 173.863 174.600 0.307 0.000 1.153 166 S CA -0.838 57.315 58.200 -0.079 0.000 0.835 166 S CB 1.514 64.531 63.200 -0.306 0.000 1.122 166 S HN 0.140 nan 8.310 nan 0.000 0.462 167 F N -1.112 119.104 119.950 0.443 0.000 2.693 167 F HA 0.922 5.449 4.527 0.000 0.000 0.309 167 F C -0.891 175.305 175.800 0.661 0.000 1.129 167 F CA -1.008 57.350 58.000 0.597 0.000 0.948 167 F CB 1.251 40.494 39.000 0.406 0.000 1.315 167 F HN 1.091 nan 8.300 nan 0.000 0.447 168 R N 0.827 121.850 120.500 0.872 0.000 2.692 168 R HA 0.656 4.996 4.340 0.000 0.000 0.269 168 R C -1.735 174.635 176.300 0.116 0.000 1.030 168 R CA -1.232 55.115 56.100 0.412 0.000 0.882 168 R CB 1.682 31.934 30.300 -0.081 0.000 1.250 168 R HN 0.853 nan 8.270 nan 0.000 0.465 169 R N 1.484 121.722 120.500 -0.437 0.000 2.543 169 R HA 0.287 4.627 4.340 0.000 0.000 0.277 169 R C -0.135 175.870 176.300 -0.491 0.000 1.074 169 R CA -0.185 55.345 56.100 -0.950 0.000 1.076 169 R CB 0.538 29.881 30.300 -1.595 0.000 0.993 169 R HN 0.430 nan 8.270 nan 0.000 0.459 170 I N 4.057 124.450 120.570 -0.296 0.000 2.322 170 I HA 0.098 4.268 4.170 0.000 0.000 0.292 170 I C -0.142 175.935 176.117 -0.067 0.000 1.060 170 I CA -0.549 60.682 61.300 -0.115 0.000 1.309 170 I CB 0.789 38.776 38.000 -0.023 0.000 1.415 170 I HN 0.298 nan 8.210 nan 0.000 0.492 171 V N 3.544 123.396 119.914 -0.104 0.000 2.547 171 V HA 0.468 4.589 4.120 0.000 0.000 0.299 171 V C 0.031 176.116 176.094 -0.015 0.000 1.040 171 V CA -1.002 61.274 62.300 -0.040 0.000 0.913 171 V CB 1.317 33.075 31.823 -0.108 0.000 0.992 171 V HN 0.587 nan 8.190 nan 0.000 0.449 172 E N 0.000 120.208 120.200 0.013 0.000 2.725 172 E HA 0.000 4.350 4.350 0.000 0.000 0.291 172 E CA 0.000 56.403 56.400 0.005 0.000 0.976 172 E CB 0.000 29.707 29.700 0.012 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440