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 2p5m_1_A DATA FIRST_RESID 68 DATA SEQUENCE QRFNPLSKLK RALMDAFVKI DSASHMIVLK TMPGNAQAIG ALMDNLDWDE DATA SEQUENCE MMGTICGDDT ILIICRTPED TEGVKNRLLE LL 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 68 Q HA 0.000 nan 4.340 nan 0.000 0.214 68 Q C 0.000 175.733 176.000 -0.445 0.000 1.003 68 Q CA 0.000 55.633 55.803 -0.283 0.000 1.022 68 Q CB 0.000 28.534 28.738 -0.341 0.000 1.108 69 R N 1.450 121.654 120.500 -0.493 0.000 2.604 69 R HA 0.570 4.910 4.340 0.000 0.000 0.287 69 R C 0.250 176.202 176.300 -0.579 0.000 0.970 69 R CA -0.436 55.441 56.100 -0.371 0.000 0.946 69 R CB 0.427 30.636 30.300 -0.151 0.000 1.127 69 R HN 0.634 nan 8.270 nan 0.000 0.473 70 F N -0.277 119.676 119.950 0.005 0.000 2.706 70 F HA 0.139 4.666 4.527 0.000 0.000 0.313 70 F C 1.240 177.042 175.800 0.002 0.000 1.096 70 F CA -0.525 57.477 58.000 0.002 0.000 1.219 70 F CB 0.397 39.398 39.000 0.001 0.000 1.051 70 F HN 0.507 nan 8.300 nan 0.000 0.568 71 N N 1.430 120.195 118.700 0.109 0.000 2.371 71 N HA 0.044 4.784 4.740 0.000 0.000 0.243 71 N C -2.137 173.403 175.510 0.049 0.000 1.287 71 N CA -1.192 51.905 53.050 0.078 0.000 0.911 71 N CB 0.618 39.142 38.487 0.061 0.000 1.142 71 N HN -0.208 nan 8.380 nan 0.000 0.451 72 P HA -0.188 nan 4.420 nan 0.000 0.216 72 P C 1.601 178.893 177.300 -0.014 0.000 1.154 72 P CA 0.828 63.928 63.100 -0.000 0.000 0.865 72 P CB 0.077 31.763 31.700 -0.022 0.000 0.789 73 L N -0.924 120.310 121.223 0.018 0.000 2.056 73 L HA -0.108 4.232 4.340 0.000 0.000 0.207 73 L C 2.192 179.068 176.870 0.010 0.000 1.078 73 L CA 1.955 56.818 54.840 0.038 0.000 0.749 73 L CB -1.241 40.886 42.059 0.112 0.000 0.901 73 L HN -0.133 nan 8.230 nan 0.000 0.433 74 S N -0.764 114.933 115.700 -0.004 0.000 2.383 74 S HA -0.149 4.321 4.470 0.000 0.000 0.227 74 S C 1.896 176.456 174.600 -0.067 0.000 1.026 74 S CA 1.052 59.225 58.200 -0.045 0.000 0.981 74 S CB -0.187 62.970 63.200 -0.073 0.000 0.818 74 S HN 0.416 nan 8.310 nan 0.000 0.472 75 K N 0.999 121.374 120.400 -0.043 0.000 2.057 75 K HA 0.006 4.326 4.320 0.000 0.000 0.207 75 K C 2.095 178.678 176.600 -0.028 0.000 1.049 75 K CA 0.820 57.090 56.287 -0.029 0.000 0.931 75 K CB -0.352 32.157 32.500 0.016 0.000 0.714 75 K HN 0.286 nan 8.250 nan 0.000 0.440 76 L N 1.517 122.720 121.223 -0.034 0.000 2.017 76 L HA -0.243 4.097 4.340 0.000 0.000 0.208 76 L C 2.591 179.447 176.870 -0.024 0.000 1.073 76 L CA 1.614 56.431 54.840 -0.038 0.000 0.745 76 L CB -0.306 41.712 42.059 -0.068 0.000 0.894 76 L HN 0.174 nan 8.230 nan 0.000 0.432 77 K N 0.016 120.402 120.400 -0.024 0.000 2.020 77 K HA -0.299 4.021 4.320 0.000 0.000 0.212 77 K C 2.291 178.872 176.600 -0.032 0.000 1.050 77 K CA 2.025 58.295 56.287 -0.028 0.000 0.929 77 K CB -0.213 32.269 32.500 -0.029 0.000 0.714 77 K HN 0.162 nan 8.250 nan 0.000 0.443 78 R N -0.006 120.467 120.500 -0.044 0.000 2.083 78 R HA -0.150 4.190 4.340 0.000 0.000 0.237 78 R C 2.175 178.466 176.300 -0.016 0.000 1.137 78 R CA 1.603 57.676 56.100 -0.044 0.000 0.951 78 R CB -0.422 29.832 30.300 -0.076 0.000 0.851 78 R HN 0.330 nan 8.270 nan 0.000 0.434 79 A N 0.996 123.811 122.820 -0.008 0.000 1.902 79 A HA -0.128 4.192 4.320 0.000 0.000 0.217 79 A C 2.214 179.817 177.584 0.033 0.000 1.181 79 A CA 1.297 53.340 52.037 0.011 0.000 0.623 79 A CB -0.594 18.411 19.000 0.009 0.000 0.818 79 A HN 0.378 nan 8.150 nan 0.000 0.443 80 L N -0.991 120.254 121.223 0.037 0.000 2.187 80 L HA -0.234 4.106 4.340 0.000 0.000 0.213 80 L C 2.786 179.712 176.870 0.094 0.000 1.100 80 L CA 1.272 56.162 54.840 0.084 0.000 0.765 80 L CB -0.494 41.588 42.059 0.038 0.000 0.904 80 L HN 0.452 nan 8.230 nan 0.000 0.437 81 M N -0.759 118.866 119.600 0.041 0.000 2.108 81 M HA -0.246 4.234 4.480 0.000 0.000 0.261 81 M C 1.478 177.816 176.300 0.063 0.000 1.066 81 M CA 1.672 56.996 55.300 0.040 0.000 1.107 81 M CB -0.368 32.239 32.600 0.011 0.000 1.356 81 M HN 0.192 nan 8.290 nan 0.000 0.406 82 D N -0.617 119.814 120.400 0.053 0.000 2.301 82 D HA 0.128 4.769 4.640 0.000 0.000 0.206 82 D C 1.661 177.994 176.300 0.056 0.000 0.979 82 D CA 0.925 54.953 54.000 0.046 0.000 0.874 82 D CB 0.254 41.071 40.800 0.028 0.000 0.968 82 D HN 0.279 nan 8.370 nan 0.000 0.510 83 A N -0.124 122.741 122.820 0.075 0.000 2.140 83 A HA 0.129 4.449 4.320 0.000 0.000 0.209 83 A C 0.666 178.302 177.584 0.087 0.000 1.181 83 A CA -0.391 51.684 52.037 0.063 0.000 0.824 83 A CB -0.251 18.780 19.000 0.052 0.000 0.879 83 A HN 0.141 nan 8.150 nan 0.000 0.480 84 F N 0.500 120.450 119.950 -0.001 0.000 2.538 84 F HA 0.319 4.846 4.527 0.000 0.000 0.371 84 F C 0.900 176.702 175.800 0.003 0.000 1.087 84 F CA 0.426 58.428 58.000 0.002 0.000 1.250 84 F CB 1.003 40.006 39.000 0.005 0.000 1.110 84 F HN -0.107 nan 8.300 nan 0.000 0.570 85 V N 4.086 123.409 119.914 -0.985 0.000 3.029 85 V HA 0.236 4.356 4.120 0.000 0.000 0.230 85 V C -0.124 175.269 176.094 -1.169 0.000 1.254 85 V CA 0.162 61.987 62.300 -0.791 0.000 1.276 85 V CB 0.159 31.762 31.823 -0.367 0.000 1.080 85 V HN 0.715 nan 8.190 nan 0.000 0.495 86 K N -0.216 119.471 120.400 -1.188 0.000 2.562 86 K HA 0.580 4.900 4.320 0.000 0.000 0.267 86 K C -2.201 174.317 176.600 -0.138 0.000 0.938 86 K CA -0.521 55.429 56.287 -0.561 0.000 0.840 86 K CB 3.043 35.407 32.500 -0.226 0.000 1.390 86 K HN 0.168 nan 8.250 nan 0.000 0.428 87 I N 2.039 122.751 120.570 0.236 0.000 2.619 87 I HA 0.466 4.637 4.170 0.000 0.000 0.292 87 I C -1.781 174.421 176.117 0.141 0.000 1.100 87 I CA -0.311 61.133 61.300 0.240 0.000 1.043 87 I CB 1.878 40.092 38.000 0.355 0.000 1.239 87 I HN 0.734 nan 8.210 nan 0.000 0.420 88 D N 3.723 124.178 120.400 0.092 0.000 2.615 88 D HA 0.643 5.283 4.640 0.000 0.000 0.267 88 D C -1.649 174.685 176.300 0.056 0.000 1.236 88 D CA -0.001 54.037 54.000 0.064 0.000 0.839 88 D CB 2.591 43.418 40.800 0.044 0.000 1.380 88 D HN 0.576 nan 8.370 nan 0.000 0.433 89 S N -0.453 115.273 115.700 0.044 0.000 2.579 89 S HA 0.930 5.400 4.470 0.000 0.000 0.272 89 S C -1.441 173.178 174.600 0.032 0.000 1.141 89 S CA -0.735 57.489 58.200 0.040 0.000 0.843 89 S CB 1.756 64.978 63.200 0.037 0.000 1.122 89 S HN 0.793 nan 8.310 nan 0.000 0.468 90 A N 0.855 123.697 122.820 0.036 0.000 2.488 90 A HA 0.879 5.199 4.320 0.000 0.000 0.295 90 A C 0.484 178.098 177.584 0.050 0.000 1.045 90 A CA 0.029 52.087 52.037 0.036 0.000 0.703 90 A CB 0.866 19.888 19.000 0.037 0.000 1.271 90 A HN 2.091 nan 8.150 nan 0.000 0.400 91 S N 0.500 116.224 115.700 0.039 0.000 4.150 91 S HA -0.347 4.123 4.470 0.000 0.000 0.541 91 S C 1.144 175.738 174.600 -0.010 0.000 1.860 91 S CA 2.563 60.795 58.200 0.053 0.000 4.226 91 S CB -1.316 62.002 63.200 0.197 0.000 0.445 91 S HN 1.267 nan 8.310 nan 0.000 0.470 92 H N 2.185 121.265 119.070 0.017 0.000 2.529 92 H HA 0.489 5.045 4.556 0.000 0.000 0.277 92 H C 0.482 175.825 175.328 0.026 0.000 1.004 92 H CA 0.819 56.879 56.048 0.020 0.000 1.167 92 H CB 0.036 29.808 29.762 0.018 0.000 1.445 92 H HN 0.478 nan 8.280 nan 0.000 0.554 93 M N -0.820 118.850 119.600 0.117 0.000 2.501 93 M HA 0.461 4.941 4.480 0.000 0.000 0.293 93 M C -1.564 174.776 176.300 0.065 0.000 1.192 93 M CA -0.861 54.491 55.300 0.087 0.000 0.886 93 M CB 2.767 35.414 32.600 0.079 0.000 1.710 93 M HN -0.189 nan 8.290 nan 0.000 0.457 94 I N 2.321 122.930 120.570 0.066 0.000 2.412 94 I HA 0.503 4.673 4.170 0.000 0.000 0.296 94 I C -0.702 175.451 176.117 0.059 0.000 0.987 94 I CA -1.131 60.208 61.300 0.066 0.000 1.180 94 I CB 2.197 40.245 38.000 0.080 0.000 1.340 94 I HN 0.481 nan 8.210 nan 0.000 0.455 95 V N 7.287 127.233 119.914 0.054 0.000 2.347 95 V HA 0.356 4.476 4.120 0.000 0.000 0.280 95 V C -0.176 175.949 176.094 0.052 0.000 1.021 95 V CA -0.511 61.814 62.300 0.042 0.000 0.847 95 V CB 1.548 33.388 31.823 0.028 0.000 0.990 95 V HN 0.490 nan 8.190 nan 0.000 0.444 96 L N 5.131 126.384 121.223 0.051 0.000 2.319 96 L HA 0.622 4.962 4.340 0.000 0.000 0.281 96 L C -0.296 176.581 176.870 0.011 0.000 1.005 96 L CA -0.748 54.133 54.840 0.070 0.000 0.828 96 L CB 1.638 43.758 42.059 0.103 0.000 1.227 96 L HN 0.616 nan 8.230 nan 0.000 0.415 97 K N 3.134 123.499 120.400 -0.058 0.000 2.185 97 K HA 0.539 4.859 4.320 0.000 0.000 0.269 97 K C -0.323 176.183 176.600 -0.157 0.000 0.987 97 K CA -0.301 55.922 56.287 -0.108 0.000 0.865 97 K CB 1.518 33.931 32.500 -0.144 0.000 1.090 97 K HN 0.620 nan 8.250 nan 0.000 0.450 98 T N 0.779 115.277 114.554 -0.093 0.000 2.910 98 T HA 0.462 4.812 4.350 0.000 0.000 0.287 98 T C 0.290 174.948 174.700 -0.070 0.000 1.050 98 T CA -1.106 60.951 62.100 -0.072 0.000 1.011 98 T CB 0.615 69.475 68.868 -0.014 0.000 1.195 98 T HN 0.364 nan 8.240 nan 0.000 0.540 99 M N 1.355 120.927 119.600 -0.047 0.000 2.252 99 M HA 0.218 4.698 4.480 0.000 0.000 0.321 99 M C -2.223 174.063 176.300 -0.024 0.000 1.070 99 M CA -1.944 53.336 55.300 -0.033 0.000 1.143 99 M CB -0.930 31.662 32.600 -0.015 0.000 1.498 99 M HN 0.471 nan 8.290 nan 0.000 0.445 100 P HA 0.054 nan 4.420 nan 0.000 0.261 100 P C 0.691 177.984 177.300 -0.010 0.000 1.173 100 P CA 1.097 64.188 63.100 -0.016 0.000 0.760 100 P CB 0.253 31.945 31.700 -0.014 0.000 0.783 101 G N 2.983 111.778 108.800 -0.009 0.000 2.148 101 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 101 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 101 G C 0.818 175.716 174.900 -0.004 0.000 0.981 101 G CA -0.070 45.026 45.100 -0.006 0.000 0.670 101 G HN 0.615 nan 8.290 nan 0.000 0.528 102 N N -0.170 118.527 118.700 -0.004 0.000 2.205 102 N HA 0.304 5.044 4.740 0.000 0.000 0.201 102 N C 2.300 177.810 175.510 0.001 0.000 1.128 102 N CA 0.670 53.720 53.050 0.000 0.000 0.867 102 N CB 0.256 38.745 38.487 0.004 0.000 0.996 102 N HN 0.505 nan 8.380 nan 0.000 0.503 103 A N 1.216 124.035 122.820 -0.003 0.000 1.877 103 A HA -0.149 4.171 4.320 0.000 0.000 0.216 103 A C 2.176 179.758 177.584 -0.003 0.000 1.186 103 A CA 1.153 53.189 52.037 -0.002 0.000 0.620 103 A CB -0.193 18.804 19.000 -0.004 0.000 0.822 103 A HN 0.141 nan 8.150 nan 0.000 0.443 104 Q N -0.614 119.183 119.800 -0.004 0.000 2.119 104 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 104 Q C 2.453 178.448 176.000 -0.009 0.000 0.972 104 Q CA 1.452 57.251 55.803 -0.007 0.000 0.847 104 Q CB -0.660 28.075 28.738 -0.006 0.000 0.903 104 Q HN 0.651 nan 8.270 nan 0.000 0.433 105 A N 1.188 124.004 122.820 -0.005 0.000 1.877 105 A HA -0.165 4.155 4.320 0.000 0.000 0.216 105 A C 2.028 179.606 177.584 -0.010 0.000 1.186 105 A CA 1.259 53.293 52.037 -0.005 0.000 0.620 105 A CB -0.454 18.547 19.000 0.001 0.000 0.822 105 A HN 0.247 nan 8.150 nan 0.000 0.443 106 I N -0.062 120.504 120.570 -0.006 0.000 2.353 106 I HA -0.138 4.032 4.170 0.000 0.000 0.248 106 I C 2.695 178.794 176.117 -0.029 0.000 1.119 106 I CA 1.367 62.661 61.300 -0.009 0.000 1.417 106 I CB -2.034 35.974 38.000 0.014 0.000 1.078 106 I HN 0.350 nan 8.210 nan 0.000 0.421 107 G N 0.901 109.687 108.800 -0.023 0.000 2.440 107 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 107 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 107 G C 1.865 176.736 174.900 -0.049 0.000 1.154 107 G CA 1.066 46.147 45.100 -0.033 0.000 0.767 107 G HN 0.481 nan 8.290 nan 0.000 0.552 108 A N 0.552 123.348 122.820 -0.039 0.000 1.902 108 A HA 0.099 4.419 4.320 0.000 0.000 0.217 108 A C 2.448 179.993 177.584 -0.064 0.000 1.181 108 A CA 1.305 53.316 52.037 -0.043 0.000 0.623 108 A CB -0.403 18.581 19.000 -0.027 0.000 0.818 108 A HN 0.358 nan 8.150 nan 0.000 0.443 109 L N -1.168 120.015 121.223 -0.067 0.000 2.083 109 L HA -0.200 4.140 4.340 0.000 0.000 0.209 109 L C 2.877 179.646 176.870 -0.167 0.000 1.083 109 L CA 1.408 56.193 54.840 -0.092 0.000 0.752 109 L CB -0.500 41.515 42.059 -0.073 0.000 0.899 109 L HN 0.425 nan 8.230 nan 0.000 0.433 110 M N -0.573 118.919 119.600 -0.181 0.000 2.132 110 M HA -0.197 4.283 4.480 0.000 0.000 0.263 110 M C 1.747 177.873 176.300 -0.289 0.000 1.065 110 M CA 1.550 56.675 55.300 -0.291 0.000 1.122 110 M CB -0.532 31.946 32.600 -0.204 0.000 1.365 110 M HN 0.173 nan 8.290 nan 0.000 0.411 111 D N 0.480 120.781 120.400 -0.165 0.000 2.178 111 D HA -0.114 4.526 4.640 0.000 0.000 0.201 111 D C 1.431 177.655 176.300 -0.126 0.000 0.980 111 D CA 0.992 54.919 54.000 -0.121 0.000 0.842 111 D CB -0.519 40.240 40.800 -0.068 0.000 0.948 111 D HN 0.299 nan 8.370 nan 0.000 0.472 112 N N 0.074 118.694 118.700 -0.134 0.000 2.515 112 N HA -0.001 4.739 4.740 0.000 0.000 0.185 112 N C 1.674 177.096 175.510 -0.148 0.000 1.109 112 N CA 0.107 53.092 53.050 -0.108 0.000 0.903 112 N CB 0.041 38.482 38.487 -0.078 0.000 0.969 112 N HN 0.298 nan 8.380 nan 0.000 0.450 113 L N -0.053 120.993 121.223 -0.294 0.000 2.313 113 L HA -0.001 4.339 4.340 0.000 0.000 0.214 113 L C 0.406 177.147 176.870 -0.215 0.000 1.119 113 L CA 0.273 54.866 54.840 -0.411 0.000 0.809 113 L CB -0.281 41.087 42.059 -1.150 0.000 0.933 113 L HN 0.034 nan 8.230 nan 0.000 0.449 114 D N -1.294 119.015 120.400 -0.152 0.000 2.870 114 D HA -0.192 4.448 4.640 0.000 0.000 0.228 114 D C -0.810 175.602 176.300 0.187 0.000 1.147 114 D CA 0.286 54.297 54.000 0.017 0.000 0.757 114 D CB -0.772 40.055 40.800 0.046 0.000 1.091 114 D HN 0.124 nan 8.370 nan 0.000 0.429 115 W N 1.247 122.552 121.300 0.008 0.000 2.446 115 W HA 0.235 4.895 4.660 0.000 0.000 0.316 115 W C 1.428 177.952 176.519 0.008 0.000 1.376 115 W CA -0.795 56.554 57.345 0.007 0.000 1.300 115 W CB 0.081 29.545 29.460 0.006 0.000 1.351 115 W HN 0.016 nan 8.180 nan 0.000 0.530 116 D N 2.159 122.687 120.400 0.213 0.000 2.178 116 D HA -0.186 4.455 4.640 0.000 0.000 0.201 116 D C 1.355 177.721 176.300 0.111 0.000 0.980 116 D CA 1.462 55.536 54.000 0.124 0.000 0.842 116 D CB 0.031 40.879 40.800 0.080 0.000 0.948 116 D HN 0.443 nan 8.370 nan 0.000 0.472 117 E N 0.053 120.321 120.200 0.114 0.000 2.333 117 E HA -0.045 4.305 4.350 0.000 0.000 0.198 117 E C 0.810 177.480 176.600 0.118 0.000 1.007 117 E CA 0.239 56.691 56.400 0.087 0.000 0.845 117 E CB -0.110 29.617 29.700 0.044 0.000 0.766 117 E HN 0.267 nan 8.360 nan 0.000 0.507 118 M N 0.660 120.359 119.600 0.166 0.000 2.135 118 M HA 0.149 4.629 4.480 0.000 0.000 0.345 118 M C 0.676 177.034 176.300 0.095 0.000 1.340 118 M CA -0.033 55.353 55.300 0.142 0.000 1.162 118 M CB 0.535 33.233 32.600 0.163 0.000 1.570 118 M HN 0.124 nan 8.290 nan 0.000 0.454 119 M N 2.031 121.679 119.600 0.079 0.000 2.117 119 M HA 0.049 4.529 4.480 0.000 0.000 0.262 119 M C 0.866 177.193 176.300 0.046 0.000 1.065 119 M CA 1.179 56.515 55.300 0.060 0.000 1.114 119 M CB 0.087 32.723 32.600 0.059 0.000 1.361 119 M HN 0.795 nan 8.290 nan 0.000 0.408 120 G N -1.039 107.788 108.800 0.045 0.000 2.466 120 G HA2 0.385 4.345 3.960 0.000 0.000 0.291 120 G HA3 0.385 4.345 3.960 0.000 0.000 0.291 120 G C -1.391 173.525 174.900 0.027 0.000 1.460 120 G CA -0.578 44.539 45.100 0.029 0.000 0.791 120 G HN 0.139 nan 8.290 nan 0.000 0.505 121 T N -1.857 112.705 114.554 0.013 0.000 2.876 121 T HA 0.741 5.091 4.350 0.000 0.000 0.289 121 T C -1.011 173.693 174.700 0.007 0.000 1.014 121 T CA -0.664 61.442 62.100 0.010 0.000 0.986 121 T CB 1.799 70.665 68.868 -0.003 0.000 1.021 121 T HN 0.561 nan 8.240 nan 0.000 0.458 122 I N 1.775 122.351 120.570 0.009 0.000 2.466 122 I HA 0.503 4.673 4.170 0.000 0.000 0.289 122 I C -0.431 175.689 176.117 0.005 0.000 1.026 122 I CA -0.434 60.870 61.300 0.006 0.000 1.078 122 I CB 1.759 39.763 38.000 0.007 0.000 1.249 122 I HN 0.827 nan 8.210 nan 0.000 0.429 123 C N 4.241 123.542 119.300 0.001 0.000 2.417 123 C HA 0.843 5.303 4.460 0.000 0.000 0.324 123 C C 1.205 176.194 174.990 -0.001 0.000 1.240 123 C CA -0.388 58.630 59.018 -0.000 0.000 1.632 123 C CB 0.753 28.491 27.740 -0.003 0.000 2.241 123 C HN 1.009 nan 8.230 nan 0.000 0.499 124 G N 1.158 109.957 108.800 -0.002 0.000 3.411 124 G HA2 0.184 4.144 3.960 0.000 0.000 0.186 124 G HA3 0.184 4.144 3.960 0.000 0.000 0.186 124 G C 0.494 175.391 174.900 -0.005 0.000 1.766 124 G CA 0.680 45.778 45.100 -0.004 0.000 0.971 124 G HN 0.680 nan 8.290 nan 0.000 0.590 125 D N -1.337 119.059 120.400 -0.007 0.000 2.431 125 D HA 0.047 4.687 4.640 0.000 0.000 0.235 125 D C 1.151 177.444 176.300 -0.010 0.000 0.980 125 D CA 1.176 55.172 54.000 -0.008 0.000 0.912 125 D CB 0.377 41.172 40.800 -0.009 0.000 1.056 125 D HN 0.291 nan 8.370 nan 0.000 0.494 126 D N -1.529 118.862 120.400 -0.014 0.000 2.539 126 D HA 0.143 4.783 4.640 0.000 0.000 0.232 126 D C -0.595 175.691 176.300 -0.024 0.000 1.256 126 D CA -0.055 53.932 54.000 -0.021 0.000 0.810 126 D CB 0.283 41.066 40.800 -0.028 0.000 1.090 126 D HN -0.087 nan 8.370 nan 0.000 0.519 127 T N 0.712 115.256 114.554 -0.015 0.000 2.886 127 T HA 0.596 4.946 4.350 0.000 0.000 0.292 127 T C -0.415 174.284 174.700 -0.001 0.000 1.012 127 T CA -0.496 61.597 62.100 -0.011 0.000 0.982 127 T CB 1.890 70.751 68.868 -0.012 0.000 1.018 127 T HN 0.019 nan 8.240 nan 0.000 0.451 128 I N 2.965 123.540 120.570 0.008 0.000 2.465 128 I HA 0.450 4.620 4.170 0.000 0.000 0.291 128 I C -1.072 175.058 176.117 0.023 0.000 1.014 128 I CA -1.044 60.265 61.300 0.014 0.000 1.093 128 I CB 1.948 39.960 38.000 0.020 0.000 1.267 128 I HN 0.320 nan 8.210 nan 0.000 0.431 129 L N 8.027 129.263 121.223 0.022 0.000 2.272 129 L HA 0.568 4.908 4.340 0.000 0.000 0.289 129 L C -0.703 176.189 176.870 0.035 0.000 1.032 129 L CA -0.040 54.818 54.840 0.030 0.000 0.810 129 L CB 0.984 43.057 42.059 0.025 0.000 1.205 129 L HN 0.376 nan 8.230 nan 0.000 0.422 130 I N 6.209 126.808 120.570 0.048 0.000 2.339 130 I HA 0.346 4.516 4.170 0.000 0.000 0.290 130 I C -0.589 175.568 176.117 0.066 0.000 0.994 130 I CA -0.453 60.881 61.300 0.056 0.000 1.191 130 I CB 1.340 39.384 38.000 0.072 0.000 1.343 130 I HN 0.436 nan 8.210 nan 0.000 0.458 131 I N 6.047 126.655 120.570 0.063 0.000 2.353 131 I HA 0.337 4.507 4.170 0.000 0.000 0.293 131 I C -0.167 176.002 176.117 0.087 0.000 0.992 131 I CA 0.120 61.465 61.300 0.075 0.000 1.268 131 I CB 1.176 39.211 38.000 0.058 0.000 1.387 131 I HN 0.572 nan 8.210 nan 0.000 0.478 132 C N 4.504 123.869 119.300 0.108 0.000 2.771 132 C HA 0.434 4.894 4.460 0.000 0.000 0.333 132 C C 1.833 176.911 174.990 0.147 0.000 1.267 132 C CA -0.748 58.332 59.018 0.103 0.000 1.721 132 C CB 2.046 29.831 27.740 0.074 0.000 2.222 132 C HN 0.804 nan 8.230 nan 0.000 0.485 133 R N 0.224 120.798 120.500 0.122 0.000 2.115 133 R HA 0.031 4.371 4.340 0.000 0.000 0.226 133 R C 0.665 177.110 176.300 0.241 0.000 1.100 133 R CA 1.350 57.546 56.100 0.160 0.000 0.980 133 R CB -0.125 30.229 30.300 0.091 0.000 0.875 133 R HN 0.935 nan 8.270 nan 0.000 0.445 134 T N -4.203 110.380 114.554 0.049 0.000 2.883 134 T HA 0.294 4.644 4.350 0.000 0.000 0.301 134 T C -2.537 171.984 174.700 -0.298 0.000 1.158 134 T CA -2.100 59.898 62.100 -0.171 0.000 1.007 134 T CB 2.565 71.390 68.868 -0.072 0.000 1.186 134 T HN -0.321 nan 8.240 nan 0.000 0.499 135 P HA -0.092 nan 4.420 nan 0.000 0.216 135 P C 1.033 178.256 177.300 -0.127 0.000 1.150 135 P CA 1.249 64.194 63.100 -0.258 0.000 0.843 135 P CB 0.074 31.640 31.700 -0.223 0.000 0.787 136 E N -0.578 119.559 120.200 -0.105 0.000 2.077 136 E HA -0.174 4.176 4.350 0.000 0.000 0.193 136 E C 1.733 178.302 176.600 -0.051 0.000 0.989 136 E CA 1.280 57.642 56.400 -0.064 0.000 0.800 136 E CB -1.022 28.647 29.700 -0.051 0.000 0.746 136 E HN 0.263 nan 8.360 nan 0.000 0.452 137 D N -0.086 120.286 120.400 -0.045 0.000 2.144 137 D HA -0.108 4.532 4.640 0.000 0.000 0.199 137 D C 1.828 178.123 176.300 -0.009 0.000 0.984 137 D CA 1.530 55.517 54.000 -0.021 0.000 0.834 137 D CB -0.512 40.290 40.800 0.003 0.000 0.955 137 D HN 0.152 nan 8.370 nan 0.000 0.465 138 T N 0.411 114.955 114.554 -0.016 0.000 2.708 138 T HA -0.181 4.169 4.350 0.000 0.000 0.266 138 T C 1.821 176.525 174.700 0.006 0.000 1.037 138 T CA 1.477 63.581 62.100 0.007 0.000 1.146 138 T CB -0.188 68.674 68.868 -0.011 0.000 0.865 138 T HN 0.098 nan 8.240 nan 0.000 0.435 139 E N 0.878 121.068 120.200 -0.017 0.000 2.077 139 E HA -0.034 4.316 4.350 0.000 0.000 0.193 139 E C 2.358 178.942 176.600 -0.026 0.000 0.989 139 E CA 1.419 57.808 56.400 -0.018 0.000 0.800 139 E CB -0.863 28.820 29.700 -0.029 0.000 0.746 139 E HN 0.455 nan 8.360 nan 0.000 0.452 140 G N -0.186 108.589 108.800 -0.042 0.000 2.418 140 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 140 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 140 G C 1.710 176.554 174.900 -0.094 0.000 1.158 140 G CA 1.022 46.076 45.100 -0.077 0.000 0.771 140 G HN 0.254 nan 8.290 nan 0.000 0.545 141 V N 0.669 120.566 119.914 -0.029 0.000 2.358 141 V HA -0.130 3.990 4.120 0.000 0.000 0.246 141 V C 2.697 178.851 176.094 0.099 0.000 1.047 141 V CA 2.095 64.427 62.300 0.054 0.000 1.035 141 V CB -0.369 31.562 31.823 0.181 0.000 0.658 141 V HN 0.343 nan 8.190 nan 0.000 0.452 142 K N 0.217 120.658 120.400 0.068 0.000 2.032 142 K HA -0.235 4.085 4.320 0.000 0.000 0.209 142 K C 2.066 178.687 176.600 0.035 0.000 1.048 142 K CA 1.862 58.189 56.287 0.068 0.000 0.927 142 K CB -0.214 32.315 32.500 0.048 0.000 0.712 142 K HN 0.440 nan 8.250 nan 0.000 0.441 143 N N 0.884 119.579 118.700 -0.008 0.000 2.104 143 N HA -0.152 4.588 4.740 0.000 0.000 0.190 143 N C 1.790 177.269 175.510 -0.051 0.000 1.024 143 N CA 1.144 54.173 53.050 -0.036 0.000 0.853 143 N CB -0.269 38.183 38.487 -0.058 0.000 1.008 143 N HN 0.229 nan 8.380 nan 0.000 0.424 144 R N 0.371 120.814 120.500 -0.096 0.000 2.081 144 R HA 0.015 4.355 4.340 0.000 0.000 0.235 144 R C 2.225 178.583 176.300 0.096 0.000 1.131 144 R CA 0.804 56.816 56.100 -0.147 0.000 0.960 144 R CB -0.326 29.592 30.300 -0.636 0.000 0.856 144 R HN 0.222 nan 8.270 nan 0.000 0.436 145 L N 0.348 121.683 121.223 0.187 0.000 2.056 145 L HA -0.162 4.178 4.340 0.000 0.000 0.207 145 L C 2.354 179.234 176.870 0.016 0.000 1.078 145 L CA 1.031 55.974 54.840 0.171 0.000 0.749 145 L CB -0.385 41.771 42.059 0.163 0.000 0.901 145 L HN 0.181 nan 8.230 nan 0.000 0.433 146 L N -0.305 120.909 121.223 -0.016 0.000 2.079 146 L HA -0.253 4.087 4.340 0.000 0.000 0.210 146 L C 2.568 179.389 176.870 -0.081 0.000 1.081 146 L CA 1.349 56.142 54.840 -0.079 0.000 0.752 146 L CB -0.498 41.533 42.059 -0.046 0.000 0.896 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 E N -0.086 120.089 120.200 -0.042 0.000 2.219 147 E HA -0.233 4.117 4.350 0.000 0.000 0.198 147 E C 2.147 178.725 176.600 -0.037 0.000 0.998 147 E CA 1.043 57.421 56.400 -0.037 0.000 0.818 147 E CB -0.121 29.563 29.700 -0.026 0.000 0.741 147 E HN 0.559 nan 8.360 nan 0.000 0.477 148 L N 0.542 121.745 121.223 -0.033 0.000 2.418 148 L HA 0.052 4.392 4.340 0.000 0.000 0.218 148 L C 1.254 178.067 176.870 -0.095 0.000 1.125 148 L CA 0.076 54.892 54.840 -0.039 0.000 0.835 148 L CB -0.171 41.884 42.059 -0.007 0.000 0.953 148 L HN 0.034 nan 8.230 nan 0.000 0.454 149 L N 0.000 121.127 121.223 -0.159 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 149 L CB 0.000 41.784 42.059 -0.458 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502