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 2hqs_1_C DATA FIRST_RESID 68 DATA SEQUENCE NNIVYFDLDK YDIRSDFAQM LDAHANFLRS NPSYKVTVEG HADERGTPEY DATA SEQUENCE NISLGERRAN AVKMYLQGKG VSADQISIVS YGKEKPAVLG HDEAAYSKNR DATA SEQUENCE RAVLVYL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 68 N C 0.000 175.598 175.510 0.146 0.000 1.280 68 N CA 0.000 53.110 53.050 0.100 0.000 0.885 68 N CB 0.000 38.531 38.487 0.073 0.000 1.341 69 N N 0.685 119.439 118.700 0.091 0.000 2.387 69 N HA 0.268 5.007 4.740 -0.002 0.000 0.259 69 N C -0.959 174.494 175.510 -0.095 0.000 1.369 69 N CA -0.229 52.847 53.050 0.044 0.000 0.867 69 N CB 0.395 38.930 38.487 0.080 0.000 1.341 69 N HN 0.303 nan 8.380 nan 0.000 0.495 70 I N 0.659 121.154 120.570 -0.125 0.000 2.436 70 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 70 I C -0.607 175.178 176.117 -0.553 0.000 1.010 70 I CA -1.280 59.814 61.300 -0.344 0.000 1.098 70 I CB 2.407 40.141 38.000 -0.444 0.000 1.266 70 I HN -0.273 nan 8.210 nan 0.000 0.434 71 V N 6.494 125.963 119.914 -0.741 0.000 2.427 71 V HA 0.368 4.487 4.120 -0.002 0.000 0.286 71 V C -0.633 174.644 176.094 -1.363 0.000 1.034 71 V CA -0.556 60.955 62.300 -1.315 0.000 0.893 71 V CB 1.142 32.446 31.823 -0.865 0.000 0.982 71 V HN 0.437 nan 8.190 nan 0.000 0.452 72 Y N 3.651 123.056 120.300 -1.493 0.000 2.496 72 Y HA 0.760 5.309 4.550 -0.002 0.000 0.331 72 Y C -0.331 175.086 175.900 -0.805 0.000 1.140 72 Y CA -0.529 57.177 58.100 -0.657 0.000 1.166 72 Y CB 1.846 40.199 38.460 -0.178 0.000 1.249 72 Y HN 0.507 nan 8.280 nan 0.000 0.479 73 F N -0.057 119.961 119.950 0.115 0.000 2.613 73 F HA 0.334 4.859 4.527 -0.002 0.000 0.310 73 F C -0.487 175.350 175.800 0.062 0.000 1.085 73 F CA -1.321 56.714 58.000 0.058 0.000 0.945 73 F CB 1.292 40.293 39.000 0.002 0.000 1.298 73 F HN 0.371 nan 8.300 nan 0.000 0.455 74 D N 0.859 121.383 120.400 0.207 0.000 2.411 74 D HA 0.227 4.866 4.640 -0.002 0.000 0.251 74 D C -0.338 176.001 176.300 0.064 0.000 1.201 74 D CA -0.440 53.627 54.000 0.113 0.000 0.996 74 D CB 0.857 41.698 40.800 0.067 0.000 1.101 74 D HN 0.388 nan 8.370 nan 0.000 0.504 75 L N 1.597 122.847 121.223 0.045 0.000 2.601 75 L HA -0.037 4.302 4.340 -0.002 0.000 0.277 75 L C 0.071 176.903 176.870 -0.063 0.000 1.219 75 L CA 0.281 55.130 54.840 0.015 0.000 0.915 75 L CB -0.379 41.702 42.059 0.037 0.000 1.160 75 L HN 0.307 nan 8.230 nan 0.000 0.494 76 D N 2.603 122.946 120.400 -0.096 0.000 2.737 76 D HA -0.216 4.423 4.640 -0.002 0.000 0.233 76 D C -0.339 175.543 176.300 -0.697 0.000 1.155 76 D CA 0.913 54.779 54.000 -0.224 0.000 0.667 76 D CB -0.673 40.115 40.800 -0.020 0.000 1.060 76 D HN 0.493 nan 8.370 nan 0.000 0.427 77 K N -0.082 119.881 120.400 -0.727 0.000 2.324 77 K HA 0.412 4.731 4.320 -0.002 0.000 0.253 77 K C 0.136 176.295 176.600 -0.735 0.000 0.932 77 K CA -0.632 55.243 56.287 -0.685 0.000 0.799 77 K CB 1.444 33.858 32.500 -0.144 0.000 1.154 77 K HN 0.024 nan 8.250 nan 0.000 0.425 78 Y N -0.192 120.133 120.300 0.042 0.000 2.768 78 Y HA 0.096 4.645 4.550 -0.002 0.000 0.249 78 Y C -0.036 175.934 175.900 0.118 0.000 1.146 78 Y CA -1.397 56.618 58.100 -0.141 0.000 1.171 78 Y CB 0.358 38.710 38.460 -0.179 0.000 1.249 78 Y HN 0.403 nan 8.280 nan 0.000 0.567 79 D N 0.589 121.199 120.400 0.351 0.000 2.210 79 D HA 0.180 4.819 4.640 -0.002 0.000 0.249 79 D C 0.042 176.561 176.300 0.365 0.000 1.062 79 D CA -0.389 53.797 54.000 0.311 0.000 0.891 79 D CB 1.734 42.649 40.800 0.192 0.000 1.186 79 D HN -0.056 nan 8.370 nan 0.000 0.432 80 I N 2.156 122.884 120.570 0.263 0.000 2.421 80 I HA 0.061 4.231 4.170 -0.002 0.000 0.291 80 I C 1.011 177.191 176.117 0.106 0.000 1.089 80 I CA -0.183 61.194 61.300 0.129 0.000 1.354 80 I CB -0.461 37.596 38.000 0.095 0.000 1.413 80 I HN 0.149 nan 8.210 nan 0.000 0.513 81 R N 4.207 124.760 120.500 0.089 0.000 2.410 81 R HA 0.239 4.578 4.340 -0.002 0.000 0.288 81 R C 1.280 177.627 176.300 0.077 0.000 1.051 81 R CA -0.325 55.836 56.100 0.103 0.000 1.021 81 R CB 0.732 31.102 30.300 0.117 0.000 1.032 81 R HN 0.542 nan 8.270 nan 0.000 0.481 82 S N 1.386 117.110 115.700 0.040 0.000 2.399 82 S HA -0.254 4.215 4.470 -0.002 0.000 0.235 82 S C 1.354 175.915 174.600 -0.065 0.000 1.063 82 S CA 2.034 60.240 58.200 0.011 0.000 1.070 82 S CB -0.188 63.016 63.200 0.007 0.000 0.904 82 S HN 0.644 nan 8.310 nan 0.000 0.456 83 D N 0.203 120.503 120.400 -0.167 0.000 2.228 83 D HA -0.103 4.536 4.640 -0.002 0.000 0.203 83 D C 1.066 177.043 176.300 -0.539 0.000 0.988 83 D CA 1.038 54.795 54.000 -0.405 0.000 0.864 83 D CB -0.180 40.239 40.800 -0.635 0.000 0.928 83 D HN 0.528 nan 8.370 nan 0.000 0.469 84 F N -0.776 119.106 119.950 -0.113 0.000 2.695 84 F HA 0.411 4.937 4.527 -0.002 0.000 0.303 84 F C 2.151 177.832 175.800 -0.199 0.000 1.091 84 F CA 0.098 58.007 58.000 -0.151 0.000 1.300 84 F CB -0.052 38.819 39.000 -0.214 0.000 1.071 84 F HN -0.091 nan 8.300 nan 0.000 0.578 85 A N 0.271 123.049 122.820 -0.071 0.000 1.892 85 A HA -0.300 4.020 4.320 -0.002 0.000 0.218 85 A C 2.184 179.787 177.584 0.031 0.000 1.188 85 A CA 2.117 54.091 52.037 -0.106 0.000 0.631 85 A CB -0.814 18.230 19.000 0.072 0.000 0.822 85 A HN 0.433 nan 8.150 nan 0.000 0.447 86 Q N -1.470 118.352 119.800 0.036 0.000 2.061 86 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 86 Q C 2.200 178.250 176.000 0.084 0.000 0.984 86 Q CA 1.981 57.819 55.803 0.059 0.000 0.846 86 Q CB -0.211 28.540 28.738 0.021 0.000 0.902 86 Q HN 0.692 nan 8.270 nan 0.000 0.421 87 M N 0.215 119.867 119.600 0.087 0.000 2.086 87 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 87 M C 1.875 178.316 176.300 0.234 0.000 1.067 87 M CA 1.559 56.949 55.300 0.150 0.000 1.116 87 M CB -0.415 32.286 32.600 0.169 0.000 1.348 87 M HN 0.356 nan 8.290 nan 0.000 0.407 88 L N 0.127 121.435 121.223 0.142 0.000 2.083 88 L HA -0.242 4.098 4.340 -0.002 0.000 0.209 88 L C 2.014 179.067 176.870 0.306 0.000 1.083 88 L CA 1.131 56.071 54.840 0.167 0.000 0.752 88 L CB -0.984 40.999 42.059 -0.126 0.000 0.899 88 L HN 0.246 nan 8.230 nan 0.000 0.433 89 D N 0.388 120.957 120.400 0.282 0.000 2.123 89 D HA -0.182 4.458 4.640 -0.002 0.000 0.196 89 D C 2.243 178.655 176.300 0.187 0.000 0.992 89 D CA 1.526 55.680 54.000 0.256 0.000 0.833 89 D CB -0.068 40.852 40.800 0.199 0.000 0.954 89 D HN 0.325 nan 8.370 nan 0.000 0.455 90 A N 0.724 123.633 122.820 0.148 0.000 1.902 90 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 90 A C 1.978 179.606 177.584 0.075 0.000 1.181 90 A CA 1.375 53.452 52.037 0.066 0.000 0.623 90 A CB -0.803 18.187 19.000 -0.016 0.000 0.818 90 A HN 0.347 nan 8.150 nan 0.000 0.443 91 H N -0.621 118.545 119.070 0.160 0.000 2.389 91 H HA -0.043 4.511 4.556 -0.002 0.000 0.299 91 H C 2.584 178.080 175.328 0.280 0.000 1.081 91 H CA 1.378 57.570 56.048 0.241 0.000 1.345 91 H CB -0.273 29.637 29.762 0.246 0.000 1.393 91 H HN 0.547 nan 8.280 nan 0.000 0.520 92 A N 1.412 124.434 122.820 0.337 0.000 1.877 92 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 92 A C 2.344 180.031 177.584 0.171 0.000 1.186 92 A CA 1.591 53.773 52.037 0.240 0.000 0.620 92 A CB -0.772 18.352 19.000 0.208 0.000 0.822 92 A HN 0.520 nan 8.150 nan 0.000 0.443 93 N N -1.280 117.511 118.700 0.151 0.000 2.061 93 N HA -0.227 4.512 4.740 -0.002 0.000 0.193 93 N C 1.750 177.314 175.510 0.091 0.000 1.030 93 N CA 1.968 55.077 53.050 0.098 0.000 0.856 93 N CB -0.300 38.236 38.487 0.081 0.000 1.023 93 N HN 0.452 nan 8.380 nan 0.000 0.424 94 F N 1.621 121.556 119.950 -0.025 0.000 2.134 94 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 94 F C 2.128 177.898 175.800 -0.050 0.000 1.097 94 F CA 1.066 59.010 58.000 -0.092 0.000 1.264 94 F CB -0.315 38.578 39.000 -0.178 0.000 1.001 94 F HN 0.015 nan 8.300 nan 0.000 0.479 95 L N -0.130 121.112 121.223 0.032 0.000 2.072 95 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 95 L C 2.650 179.484 176.870 -0.060 0.000 1.079 95 L CA 1.222 56.060 54.840 -0.003 0.000 0.752 95 L CB -0.598 41.592 42.059 0.218 0.000 0.906 95 L HN -0.020 nan 8.230 nan 0.000 0.436 96 R N -0.633 119.856 120.500 -0.018 0.000 2.105 96 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 96 R C 2.422 178.682 176.300 -0.067 0.000 1.135 96 R CA 1.628 57.715 56.100 -0.022 0.000 0.967 96 R CB -0.340 29.961 30.300 0.002 0.000 0.861 96 R HN 0.259 nan 8.270 nan 0.000 0.442 97 S N 0.422 116.049 115.700 -0.122 0.000 2.406 97 S HA -0.039 4.430 4.470 -0.002 0.000 0.228 97 S C 0.275 174.763 174.600 -0.186 0.000 1.020 97 S CA 0.851 58.966 58.200 -0.143 0.000 0.965 97 S CB -0.019 63.088 63.200 -0.156 0.000 0.798 97 S HN 0.339 nan 8.310 nan 0.000 0.488 98 N N 1.400 119.923 118.700 -0.296 0.000 2.800 98 N HA 0.244 4.983 4.740 -0.002 0.000 0.240 98 N C -2.208 173.277 175.510 -0.041 0.000 1.096 98 N CA -1.497 51.421 53.050 -0.220 0.000 0.877 98 N CB 1.633 39.778 38.487 -0.569 0.000 1.138 98 N HN 0.104 nan 8.380 nan 0.000 0.509 99 P HA -0.159 nan 4.420 nan 0.000 0.222 99 P C 1.004 178.338 177.300 0.058 0.000 1.147 99 P CA 1.088 64.203 63.100 0.025 0.000 0.790 99 P CB 0.307 32.014 31.700 0.011 0.000 0.780 100 S N -2.709 113.038 115.700 0.078 0.000 2.496 100 S HA -0.047 4.422 4.470 -0.002 0.000 0.224 100 S C 0.705 175.319 174.600 0.022 0.000 0.996 100 S CA -0.213 58.007 58.200 0.033 0.000 0.927 100 S CB -1.103 62.089 63.200 -0.013 0.000 0.774 100 S HN -0.007 nan 8.310 nan 0.000 0.524 101 Y N 2.350 122.658 120.300 0.013 0.000 2.319 101 Y HA 0.521 5.070 4.550 -0.002 0.000 0.328 101 Y C 0.488 176.481 175.900 0.155 0.000 1.133 101 Y CA -0.335 57.829 58.100 0.106 0.000 1.265 101 Y CB 0.796 39.316 38.460 0.100 0.000 1.218 101 Y HN 0.072 nan 8.280 nan 0.000 0.508 102 K N 2.733 123.312 120.400 0.298 0.000 2.292 102 K HA 0.593 4.912 4.320 -0.002 0.000 0.257 102 K C -1.646 175.071 176.600 0.195 0.000 0.940 102 K CA -0.790 55.618 56.287 0.201 0.000 0.811 102 K CB 1.795 34.349 32.500 0.090 0.000 1.120 102 K HN 0.530 nan 8.250 nan 0.000 0.428 103 V N 3.439 123.385 119.914 0.054 0.000 2.472 103 V HA 0.372 4.491 4.120 -0.002 0.000 0.290 103 V C -0.791 175.209 176.094 -0.156 0.000 1.037 103 V CA -0.095 62.050 62.300 -0.258 0.000 0.908 103 V CB 1.828 33.427 31.823 -0.373 0.000 0.985 103 V HN 0.860 nan 8.190 nan 0.000 0.454 104 T N 6.222 120.665 114.554 -0.185 0.000 2.749 104 T HA 0.458 4.807 4.350 -0.002 0.000 0.287 104 T C -0.424 174.208 174.700 -0.114 0.000 0.970 104 T CA -0.231 61.808 62.100 -0.101 0.000 0.980 104 T CB 1.183 70.023 68.868 -0.047 0.000 0.924 104 T HN 0.501 nan 8.240 nan 0.000 0.456 105 V N 4.621 124.484 119.914 -0.085 0.000 2.348 105 V HA 0.273 4.392 4.120 -0.002 0.000 0.270 105 V C 0.334 176.400 176.094 -0.047 0.000 1.037 105 V CA -0.722 61.534 62.300 -0.075 0.000 0.872 105 V CB 0.753 32.536 31.823 -0.067 0.000 1.002 105 V HN 0.839 nan 8.190 nan 0.000 0.464 106 E N 3.688 123.884 120.200 -0.007 0.000 2.081 106 E HA 0.522 4.871 4.350 -0.002 0.000 0.281 106 E C 0.370 176.937 176.600 -0.056 0.000 0.986 106 E CA -0.262 56.157 56.400 0.031 0.000 0.796 106 E CB 1.783 31.586 29.700 0.173 0.000 1.085 106 E HN 0.813 nan 8.360 nan 0.000 0.398 107 G N 2.990 111.675 108.800 -0.192 0.000 2.389 107 G HA2 0.387 4.346 3.960 -0.002 0.000 0.328 107 G HA3 0.387 4.346 3.960 -0.002 0.000 0.328 107 G C -0.605 174.065 174.900 -0.383 0.000 1.133 107 G CA -0.285 44.700 45.100 -0.191 0.000 0.891 107 G HN 0.515 nan 8.290 nan 0.000 0.485 108 H N -0.413 118.664 119.070 0.012 0.000 2.980 108 H HA 0.687 5.242 4.556 -0.001 0.000 0.367 108 H C -0.399 174.938 175.328 0.015 0.000 1.206 108 H CA -0.425 55.645 56.048 0.037 0.000 1.126 108 H CB 2.366 32.160 29.762 0.054 0.000 1.838 108 H HN 0.781 nan 8.280 nan 0.000 0.552 109 A N 1.115 124.026 122.820 0.152 0.000 2.430 109 A HA 0.439 4.758 4.320 -0.002 0.000 0.300 109 A C -0.604 177.026 177.584 0.076 0.000 1.124 109 A CA -0.787 51.301 52.037 0.084 0.000 0.766 109 A CB 1.376 20.397 19.000 0.035 0.000 1.328 109 A HN 0.786 nan 8.150 nan 0.000 0.424 110 D N -0.798 119.613 120.400 0.018 0.000 2.433 110 D HA 0.220 4.859 4.640 -0.002 0.000 0.255 110 D C 0.829 177.042 176.300 -0.146 0.000 1.226 110 D CA 0.206 54.161 54.000 -0.076 0.000 1.015 110 D CB 0.371 41.055 40.800 -0.193 0.000 1.091 110 D HN 0.675 nan 8.370 nan 0.000 0.527 111 E N -0.757 119.295 120.200 -0.248 0.000 2.427 111 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 111 E C 0.068 176.585 176.600 -0.137 0.000 1.028 111 E CA 0.026 56.356 56.400 -0.117 0.000 0.864 111 E CB -0.089 29.622 29.700 0.017 0.000 0.813 111 E HN 0.276 nan 8.360 nan 0.000 0.514 112 R N 1.172 121.517 120.500 -0.258 0.000 2.449 112 R HA 0.388 4.727 4.340 -0.002 0.000 0.296 112 R C 0.448 176.721 176.300 -0.045 0.000 1.047 112 R CA 0.655 56.672 56.100 -0.139 0.000 1.018 112 R CB 1.020 31.224 30.300 -0.160 0.000 0.962 112 R HN 0.366 nan 8.270 nan 0.000 0.428 113 G N 1.164 109.958 108.800 -0.010 0.000 2.337 113 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.197 113 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.197 113 G C -0.826 174.097 174.900 0.039 0.000 1.238 113 G CA -0.422 44.697 45.100 0.032 0.000 1.119 113 G HN 0.730 nan 8.290 nan 0.000 0.514 114 T N -1.821 112.780 114.554 0.080 0.000 2.906 114 T HA 0.741 5.090 4.350 -0.002 0.000 0.295 114 T C -1.845 172.901 174.700 0.077 0.000 1.061 114 T CA -0.822 61.318 62.100 0.067 0.000 1.000 114 T CB 2.764 71.667 68.868 0.058 0.000 1.103 114 T HN 0.322 nan 8.240 nan 0.000 0.486 115 P HA -0.086 nan 4.420 nan 0.000 0.214 115 P C 1.537 178.849 177.300 0.020 0.000 1.163 115 P CA 1.072 64.193 63.100 0.035 0.000 0.883 115 P CB 0.186 31.904 31.700 0.030 0.000 0.788 116 E N -1.609 118.608 120.200 0.028 0.000 2.072 116 E HA -0.183 4.167 4.350 -0.002 0.000 0.190 116 E C 2.113 178.706 176.600 -0.011 0.000 0.982 116 E CA 1.020 57.421 56.400 0.002 0.000 0.803 116 E CB -0.963 28.744 29.700 0.012 0.000 0.755 116 E HN 0.334 nan 8.360 nan 0.000 0.453 117 Y N 2.541 122.823 120.300 -0.031 0.000 2.181 117 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 117 Y C 1.723 177.598 175.900 -0.042 0.000 1.146 117 Y CA 1.696 59.774 58.100 -0.037 0.000 1.164 117 Y CB -0.212 38.231 38.460 -0.029 0.000 0.982 117 Y HN -0.003 nan 8.280 nan 0.000 0.515 118 N N 0.326 118.979 118.700 -0.077 0.000 2.453 118 N HA -0.136 4.603 4.740 -0.002 0.000 0.183 118 N C 1.693 177.088 175.510 -0.192 0.000 1.041 118 N CA 0.954 53.938 53.050 -0.110 0.000 0.900 118 N CB -0.305 38.192 38.487 0.016 0.000 0.961 118 N HN 0.371 nan 8.380 nan 0.000 0.443 119 I N 0.610 121.058 120.570 -0.202 0.000 2.236 119 I HA -0.298 3.871 4.170 -0.002 0.000 0.249 119 I C 2.216 178.164 176.117 -0.282 0.000 1.102 119 I CA 1.377 62.551 61.300 -0.211 0.000 1.365 119 I CB -1.360 36.527 38.000 -0.188 0.000 1.051 119 I HN 0.229 nan 8.210 nan 0.000 0.420 120 S N 0.875 116.321 115.700 -0.424 0.000 2.402 120 S HA -0.093 4.377 4.470 -0.002 0.000 0.229 120 S C 2.035 176.395 174.600 -0.401 0.000 1.021 120 S CA 0.717 58.648 58.200 -0.449 0.000 0.974 120 S CB -0.723 62.098 63.200 -0.631 0.000 0.800 120 S HN 0.453 nan 8.310 nan 0.000 0.484 121 L N 1.326 122.345 121.223 -0.339 0.000 2.056 121 L HA 0.101 4.440 4.340 -0.002 0.000 0.207 121 L C 3.065 179.832 176.870 -0.171 0.000 1.078 121 L CA 1.131 55.858 54.840 -0.188 0.000 0.749 121 L CB -1.302 40.755 42.059 -0.003 0.000 0.901 121 L HN 0.507 nan 8.230 nan 0.000 0.433 122 G N -0.314 108.387 108.800 -0.165 0.000 2.440 122 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 122 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 122 G C 1.447 176.224 174.900 -0.206 0.000 1.154 122 G CA 0.568 45.568 45.100 -0.166 0.000 0.767 122 G HN 0.401 nan 8.290 nan 0.000 0.552 123 E N 0.095 120.158 120.200 -0.227 0.000 2.072 123 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 123 E C 2.761 179.230 176.600 -0.218 0.000 0.985 123 E CA 0.425 56.697 56.400 -0.214 0.000 0.801 123 E CB -0.097 29.474 29.700 -0.215 0.000 0.750 123 E HN 0.343 nan 8.360 nan 0.000 0.452 124 R N 0.548 120.875 120.500 -0.290 0.000 2.096 124 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 124 R C 2.398 178.567 176.300 -0.219 0.000 1.127 124 R CA 1.107 57.023 56.100 -0.308 0.000 0.968 124 R CB -0.086 29.837 30.300 -0.628 0.000 0.861 124 R HN 0.057 nan 8.270 nan 0.000 0.440 125 R N 0.053 120.374 120.500 -0.298 0.000 2.066 125 R HA -0.026 4.313 4.340 -0.002 0.000 0.232 125 R C 2.358 178.558 176.300 -0.166 0.000 1.131 125 R CA 1.353 57.166 56.100 -0.477 0.000 0.955 125 R CB -0.344 29.471 30.300 -0.809 0.000 0.851 125 R HN 0.178 nan 8.270 nan 0.000 0.432 126 A N 1.315 124.057 122.820 -0.131 0.000 1.933 126 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 126 A C 1.954 179.514 177.584 -0.041 0.000 1.175 126 A CA 1.521 53.517 52.037 -0.067 0.000 0.628 126 A CB -0.747 18.197 19.000 -0.094 0.000 0.814 126 A HN 0.381 nan 8.150 nan 0.000 0.444 127 N N 0.160 118.822 118.700 -0.062 0.000 2.244 127 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 127 N C 1.916 177.438 175.510 0.019 0.000 1.016 127 N CA 1.152 54.182 53.050 -0.033 0.000 0.866 127 N CB -0.167 38.283 38.487 -0.061 0.000 0.980 127 N HN 0.392 nan 8.380 nan 0.000 0.430 128 A N 0.806 123.649 122.820 0.038 0.000 1.902 128 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 128 A C 2.442 180.122 177.584 0.161 0.000 1.181 128 A CA 1.250 53.361 52.037 0.122 0.000 0.623 128 A CB -0.769 18.342 19.000 0.184 0.000 0.818 128 A HN 0.182 nan 8.150 nan 0.000 0.443 129 V N 0.232 120.225 119.914 0.132 0.000 2.295 129 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 129 V C 2.549 178.720 176.094 0.130 0.000 1.049 129 V CA 2.436 64.806 62.300 0.116 0.000 1.024 129 V CB -0.673 31.177 31.823 0.045 0.000 0.648 129 V HN 0.730 nan 8.190 nan 0.000 0.447 130 K N -0.514 119.932 120.400 0.077 0.000 2.063 130 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 130 K C 2.216 178.867 176.600 0.084 0.000 1.048 130 K CA 1.699 58.025 56.287 0.064 0.000 0.928 130 K CB -0.144 32.370 32.500 0.024 0.000 0.713 130 K HN 0.231 nan 8.250 nan 0.000 0.442 131 M N -0.282 119.372 119.600 0.091 0.000 2.132 131 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 131 M C 2.134 178.494 176.300 0.101 0.000 1.065 131 M CA 1.484 56.833 55.300 0.082 0.000 1.122 131 M CB -1.095 31.552 32.600 0.080 0.000 1.365 131 M HN 0.229 nan 8.290 nan 0.000 0.411 132 Y N 1.422 121.755 120.300 0.054 0.000 2.097 132 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 132 Y C 2.243 178.179 175.900 0.060 0.000 1.152 132 Y CA 1.801 59.938 58.100 0.062 0.000 1.136 132 Y CB -0.353 38.151 38.460 0.074 0.000 0.975 132 Y HN 0.075 nan 8.280 nan 0.000 0.498 133 L N -0.075 121.304 121.223 0.259 0.000 2.042 133 L HA -0.300 4.039 4.340 -0.002 0.000 0.210 133 L C 2.529 179.433 176.870 0.057 0.000 1.076 133 L CA 1.693 56.640 54.840 0.178 0.000 0.749 133 L CB -0.715 41.451 42.059 0.179 0.000 0.893 133 L HN 0.356 nan 8.230 nan 0.000 0.432 134 Q N -0.278 119.544 119.800 0.037 0.000 2.124 134 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 134 Q C 2.255 178.233 176.000 -0.036 0.000 0.977 134 Q CA 1.426 57.234 55.803 0.008 0.000 0.850 134 Q CB -0.407 28.339 28.738 0.013 0.000 0.901 134 Q HN 0.632 nan 8.270 nan 0.000 0.429 135 G N 0.836 109.582 108.800 -0.090 0.000 2.498 135 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 135 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 135 G C 1.298 176.095 174.900 -0.171 0.000 1.119 135 G CA 0.450 45.460 45.100 -0.150 0.000 0.766 135 G HN 0.052 nan 8.290 nan 0.000 0.552 136 K N -0.047 120.265 120.400 -0.148 0.000 2.399 136 K HA 0.243 4.562 4.320 -0.002 0.000 0.204 136 K C 1.408 177.997 176.600 -0.017 0.000 1.023 136 K CA 0.366 56.602 56.287 -0.085 0.000 1.127 136 K CB 0.699 33.170 32.500 -0.047 0.000 0.856 136 K HN 0.310 nan 8.250 nan 0.000 0.514 137 G N 0.800 109.590 108.800 -0.016 0.000 2.175 137 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 137 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 137 G C 0.158 175.068 174.900 0.018 0.000 0.982 137 G CA 0.043 45.143 45.100 0.001 0.000 0.641 137 G HN 0.105 nan 8.290 nan 0.000 0.527 138 V N 1.541 121.475 119.914 0.034 0.000 2.555 138 V HA 0.556 4.675 4.120 -0.002 0.000 0.286 138 V C 1.304 177.422 176.094 0.040 0.000 1.044 138 V CA 0.455 62.786 62.300 0.052 0.000 1.026 138 V CB 1.542 33.419 31.823 0.089 0.000 0.981 138 V HN 0.613 nan 8.190 nan 0.000 0.480 139 S N 3.926 119.649 115.700 0.038 0.000 2.549 139 S HA 0.314 4.783 4.470 -0.002 0.000 0.283 139 S C 1.437 176.055 174.600 0.032 0.000 1.320 139 S CA -0.035 58.182 58.200 0.029 0.000 1.058 139 S CB 1.187 64.402 63.200 0.026 0.000 0.882 139 S HN 1.013 nan 8.310 nan 0.000 0.498 140 A N 4.062 126.895 122.820 0.021 0.000 1.978 140 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 140 A C 1.513 179.108 177.584 0.017 0.000 1.170 140 A CA 2.134 54.181 52.037 0.017 0.000 0.636 140 A CB -0.927 18.078 19.000 0.008 0.000 0.810 140 A HN 0.910 nan 8.150 nan 0.000 0.448 141 D N -0.291 120.120 120.400 0.018 0.000 2.263 141 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 141 D C 1.686 178.003 176.300 0.028 0.000 0.971 141 D CA 1.149 55.159 54.000 0.017 0.000 0.867 141 D CB -0.223 40.586 40.800 0.015 0.000 0.929 141 D HN 0.639 nan 8.370 nan 0.000 0.492 142 Q N -0.323 119.503 119.800 0.044 0.000 2.320 142 Q HA 0.253 4.592 4.340 -0.002 0.000 0.201 142 Q C -0.163 175.876 176.000 0.065 0.000 0.910 142 Q CA 0.157 56.002 55.803 0.070 0.000 0.946 142 Q CB 0.782 29.579 28.738 0.099 0.000 1.062 142 Q HN 0.326 nan 8.270 nan 0.000 0.503 143 I N 0.280 120.871 120.570 0.036 0.000 2.468 143 I HA 0.252 4.421 4.170 -0.002 0.000 0.284 143 I C -0.533 175.580 176.117 -0.007 0.000 1.038 143 I CA -0.481 60.828 61.300 0.016 0.000 1.083 143 I CB 2.099 40.113 38.000 0.022 0.000 1.223 143 I HN -0.176 nan 8.210 nan 0.000 0.443 144 S N 6.301 121.987 115.700 -0.022 0.000 2.608 144 S HA 0.746 5.215 4.470 -0.002 0.000 0.291 144 S C -0.376 174.193 174.600 -0.051 0.000 1.146 144 S CA -0.582 57.597 58.200 -0.035 0.000 1.043 144 S CB 1.875 65.055 63.200 -0.032 0.000 1.037 144 S HN 0.577 nan 8.310 nan 0.000 0.520 145 I N -0.365 120.166 120.570 -0.064 0.000 2.509 145 I HA 0.853 5.022 4.170 -0.002 0.000 0.293 145 I C -1.391 174.657 176.117 -0.116 0.000 1.020 145 I CA -0.790 60.459 61.300 -0.085 0.000 1.088 145 I CB 1.830 39.777 38.000 -0.089 0.000 1.267 145 I HN 0.291 nan 8.210 nan 0.000 0.430 146 V N 4.929 124.759 119.914 -0.140 0.000 2.488 146 V HA 0.389 4.508 4.120 -0.002 0.000 0.293 146 V C -0.060 175.843 176.094 -0.318 0.000 1.027 146 V CA -0.412 61.744 62.300 -0.241 0.000 0.862 146 V CB 1.474 33.150 31.823 -0.245 0.000 1.008 146 V HN 0.877 nan 8.190 nan 0.000 0.428 147 S N 3.641 119.129 115.700 -0.353 0.000 2.499 147 S HA 0.501 4.970 4.470 -0.002 0.000 0.279 147 S C 0.019 174.335 174.600 -0.474 0.000 1.219 147 S CA -0.233 57.762 58.200 -0.342 0.000 1.062 147 S CB 0.486 63.533 63.200 -0.255 0.000 0.978 147 S HN 0.581 nan 8.310 nan 0.000 0.489 148 Y N 4.144 124.261 120.300 -0.306 0.000 2.468 148 Y HA 0.275 4.825 4.550 -0.001 0.000 0.268 148 Y C 1.891 177.730 175.900 -0.101 0.000 1.177 148 Y CA 0.251 58.241 58.100 -0.183 0.000 1.265 148 Y CB -0.230 38.135 38.460 -0.158 0.000 1.103 148 Y HN 1.061 nan 8.280 nan 0.000 0.522 149 G N 1.978 110.757 108.800 -0.036 0.000 2.672 149 G HA2 -0.438 3.522 3.960 -0.002 0.000 0.324 149 G HA3 -0.438 3.522 3.960 -0.002 0.000 0.324 149 G C 1.029 175.975 174.900 0.077 0.000 1.286 149 G CA 0.947 46.039 45.100 -0.013 0.000 1.004 149 G HN 0.526 nan 8.290 nan 0.000 0.548 150 K N 0.571 121.015 120.400 0.072 0.000 2.446 150 K HA 0.394 4.713 4.320 -0.002 0.000 0.203 150 K C 1.181 177.848 176.600 0.111 0.000 1.027 150 K CA 0.599 56.942 56.287 0.093 0.000 1.166 150 K CB 0.677 33.210 32.500 0.055 0.000 0.869 150 K HN 0.342 nan 8.250 nan 0.000 0.504 151 E N 1.906 122.190 120.200 0.139 0.000 2.216 151 E HA -0.014 4.336 4.350 -0.002 0.000 0.192 151 E C 0.002 176.674 176.600 0.121 0.000 0.988 151 E CA 0.868 57.346 56.400 0.131 0.000 0.834 151 E CB 0.203 29.997 29.700 0.157 0.000 0.772 151 E HN 0.338 nan 8.360 nan 0.000 0.479 152 K N 1.607 122.098 120.400 0.151 0.000 2.842 152 K HA 0.247 4.566 4.320 -0.002 0.000 0.176 152 K C -2.537 174.072 176.600 0.015 0.000 1.080 152 K CA -1.421 54.902 56.287 0.061 0.000 0.954 152 K CB 1.690 34.175 32.500 -0.026 0.000 1.203 152 K HN -0.037 nan 8.250 nan 0.000 0.611 153 P HA -0.004 nan 4.420 nan 0.000 0.268 153 P C 0.374 177.644 177.300 -0.050 0.000 1.205 153 P CA 0.096 63.198 63.100 0.003 0.000 0.771 153 P CB 1.439 33.166 31.700 0.045 0.000 0.858 154 A N 3.574 126.352 122.820 -0.071 0.000 1.930 154 A HA 0.086 4.405 4.320 -0.002 0.000 0.215 154 A C 0.866 178.437 177.584 -0.021 0.000 1.176 154 A CA 1.161 53.160 52.037 -0.063 0.000 0.632 154 A CB -0.168 18.803 19.000 -0.049 0.000 0.819 154 A HN 0.441 nan 8.150 nan 0.000 0.445 155 V N 1.012 120.926 119.914 0.001 0.000 2.531 155 V HA 0.346 4.465 4.120 -0.002 0.000 0.301 155 V C -0.533 175.559 176.094 -0.003 0.000 1.034 155 V CA -0.594 61.704 62.300 -0.003 0.000 0.865 155 V CB 1.606 33.429 31.823 -0.000 0.000 0.995 155 V HN 0.368 nan 8.190 nan 0.000 0.424 156 L N 4.400 125.605 121.223 -0.029 0.000 2.371 156 L HA 0.868 5.207 4.340 -0.002 0.000 0.272 156 L C 0.821 177.623 176.870 -0.114 0.000 1.124 156 L CA 0.340 55.146 54.840 -0.057 0.000 0.816 156 L CB 1.067 43.090 42.059 -0.060 0.000 1.129 156 L HN 0.932 nan 8.230 nan 0.000 0.448 157 G N 0.895 109.571 108.800 -0.205 0.000 2.345 157 G HA2 0.051 4.011 3.960 -0.002 0.000 0.310 157 G HA3 0.051 4.011 3.960 -0.002 0.000 0.310 157 G C -0.734 173.970 174.900 -0.326 0.000 1.476 157 G CA -0.829 44.083 45.100 -0.313 0.000 0.978 157 G HN 0.613 nan 8.290 nan 0.000 0.656 158 H N 0.115 119.143 119.070 -0.070 0.000 2.486 158 H HA 0.250 4.805 4.556 -0.001 0.000 0.284 158 H C 0.275 175.366 175.328 -0.394 0.000 1.103 158 H CA 0.536 56.541 56.048 -0.071 0.000 1.089 158 H CB 0.344 30.129 29.762 0.039 0.000 1.603 158 H HN 0.737 nan 8.280 nan 0.000 0.557 159 D N -1.207 118.898 120.400 -0.492 0.000 2.384 159 D HA 0.093 4.732 4.640 -0.002 0.000 0.250 159 D C 1.138 176.972 176.300 -0.776 0.000 1.029 159 D CA -0.710 53.000 54.000 -0.484 0.000 0.990 159 D CB 1.710 42.369 40.800 -0.235 0.000 1.175 159 D HN -0.292 nan 8.370 nan 0.000 0.532 160 E N 0.202 120.154 120.200 -0.414 0.000 2.150 160 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 160 E C 2.026 178.553 176.600 -0.120 0.000 0.985 160 E CA 0.953 57.228 56.400 -0.209 0.000 0.814 160 E CB -0.447 29.228 29.700 -0.040 0.000 0.752 160 E HN 0.608 nan 8.360 nan 0.000 0.466 161 A N 1.027 123.767 122.820 -0.134 0.000 1.940 161 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 161 A C 2.389 179.926 177.584 -0.079 0.000 1.176 161 A CA 2.108 54.090 52.037 -0.091 0.000 0.631 161 A CB -0.539 18.408 19.000 -0.088 0.000 0.814 161 A HN 0.297 nan 8.150 nan 0.000 0.446 162 A N -1.277 121.470 122.820 -0.121 0.000 1.872 162 A HA -0.049 4.270 4.320 -0.002 0.000 0.214 162 A C 2.109 179.755 177.584 0.102 0.000 1.187 162 A CA 1.282 53.290 52.037 -0.049 0.000 0.614 162 A CB -0.862 18.081 19.000 -0.095 0.000 0.826 162 A HN 0.664 nan 8.150 nan 0.000 0.442 163 Y N 1.132 121.448 120.300 0.026 0.000 2.207 163 Y HA -0.248 4.301 4.550 -0.001 0.000 0.287 163 Y C 3.131 179.066 175.900 0.057 0.000 1.156 163 Y CA 0.987 59.116 58.100 0.049 0.000 1.182 163 Y CB -0.218 38.275 38.460 0.055 0.000 0.979 163 Y HN 0.539 nan 8.280 nan 0.000 0.521 164 S N -0.067 115.738 115.700 0.175 0.000 2.423 164 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 164 S C 1.564 176.194 174.600 0.050 0.000 1.014 164 S CA 0.799 59.054 58.200 0.092 0.000 0.965 164 S CB -0.139 63.063 63.200 0.004 0.000 0.785 164 S HN 0.227 nan 8.310 nan 0.000 0.495 165 K N 1.299 121.725 120.400 0.043 0.000 2.426 165 K HA 0.267 4.586 4.320 -0.002 0.000 0.193 165 K C 0.766 177.516 176.600 0.251 0.000 1.028 165 K CA 0.200 56.538 56.287 0.085 0.000 1.047 165 K CB -0.263 32.247 32.500 0.017 0.000 0.821 165 K HN 0.398 nan 8.250 nan 0.000 0.513 166 N N 0.616 119.439 118.700 0.204 0.000 2.415 166 N HA 0.005 4.744 4.740 -0.002 0.000 0.174 166 N C 0.115 175.738 175.510 0.189 0.000 1.048 166 N CA 0.211 53.356 53.050 0.158 0.000 0.895 166 N CB 0.294 38.870 38.487 0.149 0.000 1.036 166 N HN 0.050 nan 8.380 nan 0.000 0.449 167 R N 2.275 122.921 120.500 0.242 0.000 2.441 167 R HA 0.151 4.490 4.340 -0.002 0.000 0.300 167 R C 0.300 176.826 176.300 0.377 0.000 1.284 167 R CA 0.109 56.368 56.100 0.264 0.000 1.069 167 R CB -0.001 30.450 30.300 0.251 0.000 1.087 167 R HN 0.256 nan 8.270 nan 0.000 0.519 168 R N 0.109 120.783 120.500 0.292 0.000 2.734 168 R HA 0.714 5.053 4.340 -0.002 0.000 0.271 168 R C -1.935 174.498 176.300 0.223 0.000 1.021 168 R CA -0.971 55.245 56.100 0.193 0.000 0.893 168 R CB 1.571 31.797 30.300 -0.124 0.000 1.244 168 R HN 0.301 nan 8.270 nan 0.000 0.464 169 A N 1.395 124.304 122.820 0.148 0.000 2.356 169 A HA 0.636 4.955 4.320 -0.002 0.000 0.310 169 A C -1.124 176.432 177.584 -0.046 0.000 1.075 169 A CA -0.754 51.338 52.037 0.093 0.000 0.746 169 A CB 2.040 21.117 19.000 0.127 0.000 1.221 169 A HN 0.375 nan 8.150 nan 0.000 0.443 170 V N 3.110 123.021 119.914 -0.004 0.000 2.487 170 V HA 0.375 4.494 4.120 -0.002 0.000 0.298 170 V C -0.837 175.207 176.094 -0.083 0.000 1.028 170 V CA -0.433 61.834 62.300 -0.055 0.000 0.860 170 V CB 1.305 33.132 31.823 0.007 0.000 0.991 170 V HN 0.731 nan 8.190 nan 0.000 0.427 171 L N 6.497 127.628 121.223 -0.154 0.000 2.260 171 L HA 0.612 4.951 4.340 -0.002 0.000 0.289 171 L C -0.025 176.743 176.870 -0.170 0.000 1.057 171 L CA 0.144 54.843 54.840 -0.235 0.000 0.811 171 L CB 1.403 43.201 42.059 -0.435 0.000 1.184 171 L HN 0.630 nan 8.230 nan 0.000 0.429 172 V N 0.300 120.089 119.914 -0.209 0.000 2.823 172 V HA 0.581 4.700 4.120 -0.002 0.000 0.312 172 V C -1.104 174.851 176.094 -0.232 0.000 1.072 172 V CA -0.916 61.326 62.300 -0.097 0.000 0.937 172 V CB 1.699 33.521 31.823 -0.001 0.000 1.013 172 V HN 0.474 nan 8.190 nan 0.000 0.430 173 Y N 3.980 124.341 120.300 0.100 0.000 2.402 173 Y HA 0.746 5.295 4.550 -0.002 0.000 0.332 173 Y C 0.101 176.070 175.900 0.114 0.000 0.960 173 Y CA -0.419 57.769 58.100 0.148 0.000 1.228 173 Y CB 1.389 39.974 38.460 0.208 0.000 1.120 173 Y HN 0.568 nan 8.280 nan 0.000 0.491 174 L N 0.000 121.326 121.223 0.171 0.000 2.949 174 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 174 L CA 0.000 54.907 54.840 0.111 0.000 0.813 174 L CB 0.000 42.099 42.059 0.066 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502