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_E 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 0.000 175.582 175.510 0.121 0.000 1.280 68 N CA 0.000 53.104 53.050 0.090 0.000 0.885 68 N CB 0.000 38.530 38.487 0.071 0.000 1.341 69 N N 0.952 119.701 118.700 0.081 0.000 2.365 69 N HA 0.285 5.024 4.740 -0.000 0.000 0.257 69 N C -0.901 174.564 175.510 -0.074 0.000 1.287 69 N CA -0.278 52.797 53.050 0.042 0.000 0.882 69 N CB 0.420 38.958 38.487 0.085 0.000 1.250 69 N HN 0.328 nan 8.380 nan 0.000 0.507 70 I N 0.479 120.996 120.570 -0.089 0.000 2.433 70 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 70 I C -0.625 175.236 176.117 -0.428 0.000 1.001 70 I CA -1.305 59.827 61.300 -0.281 0.000 1.119 70 I CB 2.396 40.166 38.000 -0.383 0.000 1.289 70 I HN -0.272 nan 8.210 nan 0.000 0.438 71 V N 6.478 126.009 119.914 -0.639 0.000 2.398 71 V HA 0.359 4.478 4.120 -0.000 0.000 0.286 71 V C -0.671 174.711 176.094 -1.186 0.000 1.026 71 V CA -0.564 61.024 62.300 -1.186 0.000 0.868 71 V CB 1.201 32.527 31.823 -0.829 0.000 0.982 71 V HN 0.427 nan 8.190 nan 0.000 0.443 72 Y N 3.843 123.370 120.300 -1.288 0.000 2.419 72 Y HA 0.710 5.260 4.550 -0.000 0.000 0.328 72 Y C -0.298 175.194 175.900 -0.679 0.000 1.162 72 Y CA -0.448 57.340 58.100 -0.521 0.000 1.174 72 Y CB 1.680 40.080 38.460 -0.100 0.000 1.228 72 Y HN 0.497 nan 8.280 nan 0.000 0.473 73 F N 0.277 120.271 119.950 0.074 0.000 2.576 73 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 73 F C -0.504 175.318 175.800 0.036 0.000 1.078 73 F CA -1.326 56.687 58.000 0.022 0.000 0.921 73 F CB 1.458 40.444 39.000 -0.024 0.000 1.232 73 F HN 0.448 nan 8.300 nan 0.000 0.459 74 D N 1.268 121.773 120.400 0.175 0.000 2.377 74 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 74 D C 1.052 177.370 176.300 0.030 0.000 1.196 74 D CA -0.531 53.522 54.000 0.089 0.000 0.962 74 D CB 0.758 41.587 40.800 0.048 0.000 1.127 74 D HN 0.359 nan 8.370 nan 0.000 0.471 75 L N 0.370 121.603 121.223 0.015 0.000 2.131 75 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 75 L C 0.972 177.783 176.870 -0.100 0.000 1.092 75 L CA 1.938 56.769 54.840 -0.015 0.000 0.759 75 L CB -0.250 41.823 42.059 0.023 0.000 0.903 75 L HN 0.390 nan 8.230 nan 0.000 0.435 76 D N -1.324 119.006 120.400 -0.117 0.000 2.417 76 D HA 0.064 4.704 4.640 -0.000 0.000 0.207 76 D C 0.052 176.165 176.300 -0.312 0.000 1.075 76 D CA 0.193 54.099 54.000 -0.157 0.000 0.851 76 D CB 0.559 41.329 40.800 -0.051 0.000 0.976 76 D HN 0.291 nan 8.370 nan 0.000 0.505 77 K N 0.725 120.928 120.400 -0.330 0.000 2.182 77 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 77 K C -0.364 176.034 176.600 -0.336 0.000 0.957 77 K CA -0.690 55.459 56.287 -0.230 0.000 0.842 77 K CB 1.452 33.942 32.500 -0.016 0.000 1.099 77 K HN -0.042 nan 8.250 nan 0.000 0.438 78 Y N 0.221 120.620 120.300 0.165 0.000 2.641 78 Y HA 0.018 4.568 4.550 -0.000 0.000 0.248 78 Y C 0.307 176.360 175.900 0.256 0.000 1.170 78 Y CA -1.092 57.105 58.100 0.162 0.000 1.201 78 Y CB 0.431 38.896 38.460 0.008 0.000 1.232 78 Y HN 0.553 nan 8.280 nan 0.000 0.537 79 D N 0.229 120.821 120.400 0.320 0.000 2.344 79 D HA 0.053 4.693 4.640 -0.000 0.000 0.244 79 D C 0.101 176.541 176.300 0.233 0.000 1.134 79 D CA -0.180 53.970 54.000 0.250 0.000 0.930 79 D CB 1.539 42.438 40.800 0.166 0.000 1.175 79 D HN -0.105 nan 8.370 nan 0.000 0.437 80 I N 1.618 122.287 120.570 0.165 0.000 2.363 80 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 80 I C 1.067 177.213 176.117 0.048 0.000 1.075 80 I CA -0.367 60.945 61.300 0.019 0.000 1.333 80 I CB -0.296 37.668 38.000 -0.059 0.000 1.415 80 I HN 0.136 nan 8.210 nan 0.000 0.502 81 R N 3.764 124.300 120.500 0.059 0.000 2.679 81 R HA 0.084 4.424 4.340 -0.000 0.000 0.268 81 R C 1.345 177.699 176.300 0.090 0.000 1.044 81 R CA -0.067 56.099 56.100 0.110 0.000 1.105 81 R CB 0.320 30.708 30.300 0.146 0.000 0.989 81 R HN 0.530 nan 8.270 nan 0.000 0.447 82 S N 1.458 117.174 115.700 0.027 0.000 2.387 82 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 82 S C 1.167 175.717 174.600 -0.083 0.000 1.035 82 S CA 1.949 60.146 58.200 -0.005 0.000 1.014 82 S CB -0.171 63.026 63.200 -0.006 0.000 0.836 82 S HN 0.688 nan 8.310 nan 0.000 0.466 83 D N 0.021 120.293 120.400 -0.214 0.000 2.371 83 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 83 D C 0.934 176.897 176.300 -0.562 0.000 0.986 83 D CA 0.616 54.374 54.000 -0.404 0.000 0.899 83 D CB -0.498 39.990 40.800 -0.520 0.000 0.902 83 D HN 0.489 nan 8.370 nan 0.000 0.530 84 F N 0.516 120.401 119.950 -0.108 0.000 2.721 84 F HA 0.427 4.953 4.527 -0.000 0.000 0.301 84 F C 2.552 178.240 175.800 -0.187 0.000 1.096 84 F CA -0.100 57.810 58.000 -0.149 0.000 1.308 84 F CB 0.181 39.049 39.000 -0.220 0.000 1.086 84 F HN -0.014 nan 8.300 nan 0.000 0.587 85 A N 0.250 123.041 122.820 -0.049 0.000 1.877 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 85 A C 2.155 179.775 177.584 0.059 0.000 1.186 85 A CA 1.649 53.653 52.037 -0.057 0.000 0.620 85 A CB -0.639 18.412 19.000 0.084 0.000 0.822 85 A HN 0.395 nan 8.150 nan 0.000 0.443 86 Q N -1.498 118.332 119.800 0.050 0.000 2.084 86 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 86 Q C 2.237 178.296 176.000 0.098 0.000 0.978 86 Q CA 1.477 57.324 55.803 0.072 0.000 0.844 86 Q CB -0.257 28.502 28.738 0.035 0.000 0.898 86 Q HN 0.726 nan 8.270 nan 0.000 0.426 87 M N 0.662 120.319 119.600 0.095 0.000 2.086 87 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 87 M C 1.911 178.354 176.300 0.240 0.000 1.067 87 M CA 1.598 56.994 55.300 0.160 0.000 1.116 87 M CB -0.365 32.331 32.600 0.159 0.000 1.348 87 M HN 0.264 nan 8.290 nan 0.000 0.407 88 L N 0.047 121.350 121.223 0.134 0.000 2.131 88 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 88 L C 1.972 179.030 176.870 0.314 0.000 1.092 88 L CA 1.096 56.030 54.840 0.156 0.000 0.759 88 L CB -0.985 41.006 42.059 -0.113 0.000 0.903 88 L HN 0.253 nan 8.230 nan 0.000 0.435 89 D N 0.339 120.914 120.400 0.293 0.000 2.144 89 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 89 D C 2.248 178.668 176.300 0.201 0.000 0.984 89 D CA 1.434 55.592 54.000 0.263 0.000 0.834 89 D CB -0.008 40.915 40.800 0.205 0.000 0.955 89 D HN 0.303 nan 8.370 nan 0.000 0.465 90 A N 0.699 123.625 122.820 0.176 0.000 1.902 90 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 90 A C 1.948 179.596 177.584 0.107 0.000 1.181 90 A CA 1.293 53.391 52.037 0.101 0.000 0.623 90 A CB -0.808 18.213 19.000 0.034 0.000 0.818 90 A HN 0.349 nan 8.150 nan 0.000 0.443 91 H N -0.565 118.600 119.070 0.158 0.000 2.353 91 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 91 H C 2.595 178.085 175.328 0.269 0.000 1.090 91 H CA 1.369 57.556 56.048 0.231 0.000 1.327 91 H CB -0.245 29.658 29.762 0.236 0.000 1.383 91 H HN 0.552 nan 8.280 nan 0.000 0.508 92 A N 1.582 124.602 122.820 0.332 0.000 1.883 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 92 A C 2.366 180.054 177.584 0.173 0.000 1.186 92 A CA 1.651 53.829 52.037 0.236 0.000 0.624 92 A CB -0.586 18.533 19.000 0.198 0.000 0.822 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 N N -0.966 117.827 118.700 0.154 0.000 2.104 93 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 93 N C 1.651 177.217 175.510 0.092 0.000 1.024 93 N CA 1.898 55.007 53.050 0.100 0.000 0.853 93 N CB -0.381 38.156 38.487 0.084 0.000 1.008 93 N HN 0.466 nan 8.380 nan 0.000 0.424 94 F N 1.544 121.485 119.950 -0.016 0.000 2.102 94 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 94 F C 2.270 178.057 175.800 -0.022 0.000 1.105 94 F CA 1.048 59.002 58.000 -0.075 0.000 1.239 94 F CB -0.407 38.487 39.000 -0.176 0.000 0.991 94 F HN -0.020 nan 8.300 nan 0.000 0.474 95 L N 0.089 121.386 121.223 0.123 0.000 2.046 95 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 95 L C 2.676 179.531 176.870 -0.026 0.000 1.077 95 L CA 1.375 56.260 54.840 0.075 0.000 0.747 95 L CB -0.661 41.552 42.059 0.256 0.000 0.896 95 L HN 0.035 nan 8.230 nan 0.000 0.432 96 R N -0.570 119.932 120.500 0.004 0.000 2.105 96 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 96 R C 2.305 178.567 176.300 -0.063 0.000 1.135 96 R CA 1.617 57.710 56.100 -0.012 0.000 0.967 96 R CB -0.331 29.975 30.300 0.009 0.000 0.861 96 R HN 0.297 nan 8.270 nan 0.000 0.442 97 S N 0.365 115.990 115.700 -0.125 0.000 2.496 97 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 97 S C 0.007 174.479 174.600 -0.213 0.000 0.996 97 S CA 0.518 58.625 58.200 -0.154 0.000 0.927 97 S CB 0.128 63.233 63.200 -0.159 0.000 0.774 97 S HN 0.329 nan 8.310 nan 0.000 0.524 98 N N 1.012 119.526 118.700 -0.309 0.000 2.804 98 N HA 0.319 5.059 4.740 -0.000 0.000 0.251 98 N C -2.545 172.940 175.510 -0.041 0.000 1.250 98 N CA -1.336 51.562 53.050 -0.253 0.000 0.820 98 N CB 1.543 39.628 38.487 -0.671 0.000 1.156 98 N HN -0.069 nan 8.380 nan 0.000 0.512 99 P HA -0.185 nan 4.420 nan 0.000 0.218 99 P C 1.248 178.583 177.300 0.058 0.000 1.148 99 P CA 1.137 64.254 63.100 0.029 0.000 0.822 99 P CB 0.280 31.987 31.700 0.011 0.000 0.784 100 S N -3.133 112.607 115.700 0.066 0.000 2.522 100 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 100 S C 0.510 175.088 174.600 -0.036 0.000 0.986 100 S CA 0.068 58.266 58.200 -0.005 0.000 0.929 100 S CB -1.088 62.071 63.200 -0.068 0.000 0.769 100 S HN 0.032 nan 8.310 nan 0.000 0.529 101 Y N 2.022 122.355 120.300 0.055 0.000 2.308 101 Y HA 0.578 5.127 4.550 -0.000 0.000 0.329 101 Y C 0.314 176.335 175.900 0.202 0.000 1.111 101 Y CA -0.555 57.648 58.100 0.173 0.000 1.179 101 Y CB 1.085 39.695 38.460 0.249 0.000 1.201 101 Y HN 0.078 nan 8.280 nan 0.000 0.483 102 K N 2.585 123.188 120.400 0.340 0.000 2.345 102 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 102 K C -1.724 174.974 176.600 0.163 0.000 0.934 102 K CA -0.818 55.596 56.287 0.211 0.000 0.801 102 K CB 1.756 34.314 32.500 0.097 0.000 1.137 102 K HN 0.530 nan 8.250 nan 0.000 0.424 103 V N 3.462 123.384 119.914 0.013 0.000 2.481 103 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 103 V C -0.874 175.109 176.094 -0.185 0.000 1.042 103 V CA -0.021 62.080 62.300 -0.332 0.000 0.928 103 V CB 1.774 33.376 31.823 -0.369 0.000 0.986 103 V HN 0.896 nan 8.190 nan 0.000 0.462 104 T N 6.124 120.548 114.554 -0.217 0.000 2.758 104 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 104 T C -0.496 174.137 174.700 -0.112 0.000 0.981 104 T CA -0.251 61.783 62.100 -0.110 0.000 0.965 104 T CB 1.247 70.082 68.868 -0.055 0.000 0.927 104 T HN 0.502 nan 8.240 nan 0.000 0.448 105 V N 4.500 124.364 119.914 -0.082 0.000 2.350 105 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 105 V C 0.277 176.345 176.094 -0.042 0.000 1.028 105 V CA -0.734 61.525 62.300 -0.069 0.000 0.860 105 V CB 0.864 32.648 31.823 -0.064 0.000 0.990 105 V HN 0.838 nan 8.190 nan 0.000 0.453 106 E N 3.616 123.816 120.200 -0.000 0.000 2.109 106 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 106 E C 0.314 176.886 176.600 -0.047 0.000 0.954 106 E CA -0.292 56.133 56.400 0.041 0.000 0.779 106 E CB 1.907 31.719 29.700 0.186 0.000 1.093 106 E HN 0.817 nan 8.360 nan 0.000 0.401 107 G N 2.877 111.564 108.800 -0.188 0.000 2.389 107 G HA2 0.396 4.356 3.960 -0.000 0.000 0.328 107 G HA3 0.396 4.356 3.960 -0.000 0.000 0.328 107 G C -0.625 174.036 174.900 -0.398 0.000 1.133 107 G CA -0.282 44.698 45.100 -0.201 0.000 0.891 107 G HN 0.508 nan 8.290 nan 0.000 0.485 108 H N -0.418 118.649 119.070 -0.004 0.000 2.961 108 H HA 0.671 5.227 4.556 -0.000 0.000 0.371 108 H C -0.414 174.915 175.328 0.001 0.000 1.190 108 H CA -0.397 55.665 56.048 0.023 0.000 1.138 108 H CB 2.370 32.153 29.762 0.035 0.000 1.816 108 H HN 0.780 nan 8.280 nan 0.000 0.551 109 A N 1.301 124.202 122.820 0.136 0.000 2.423 109 A HA 0.439 4.759 4.320 -0.000 0.000 0.304 109 A C -0.497 177.122 177.584 0.059 0.000 1.104 109 A CA -0.794 51.284 52.037 0.067 0.000 0.757 109 A CB 1.315 20.327 19.000 0.019 0.000 1.313 109 A HN 0.784 nan 8.150 nan 0.000 0.423 110 D N -0.676 119.722 120.400 -0.003 0.000 2.433 110 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 110 D C 0.868 177.075 176.300 -0.155 0.000 1.226 110 D CA 0.234 54.173 54.000 -0.101 0.000 1.015 110 D CB 0.333 40.983 40.800 -0.249 0.000 1.091 110 D HN 0.672 nan 8.370 nan 0.000 0.527 111 E N -0.800 119.252 120.200 -0.246 0.000 2.358 111 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 111 E C 0.143 176.675 176.600 -0.112 0.000 1.010 111 E CA 0.050 56.393 56.400 -0.096 0.000 0.856 111 E CB -0.083 29.647 29.700 0.049 0.000 0.795 111 E HN 0.269 nan 8.360 nan 0.000 0.504 112 R N 1.169 121.527 120.500 -0.237 0.000 2.401 112 R HA 0.383 4.723 4.340 -0.000 0.000 0.299 112 R C 0.362 176.638 176.300 -0.040 0.000 1.064 112 R CA 0.709 56.734 56.100 -0.124 0.000 1.000 112 R CB 1.044 31.250 30.300 -0.158 0.000 0.973 112 R HN 0.369 nan 8.270 nan 0.000 0.438 113 G N 1.141 109.940 108.800 -0.002 0.000 2.342 113 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 113 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 113 G C -0.831 174.097 174.900 0.046 0.000 1.243 113 G CA -0.447 44.676 45.100 0.038 0.000 1.083 113 G HN 0.684 nan 8.290 nan 0.000 0.500 114 T N -1.658 112.948 114.554 0.086 0.000 2.907 114 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 114 T C -1.765 172.983 174.700 0.081 0.000 1.043 114 T CA -0.909 61.234 62.100 0.073 0.000 1.003 114 T CB 2.755 71.662 68.868 0.064 0.000 1.084 114 T HN 0.314 nan 8.240 nan 0.000 0.483 115 P HA -0.084 nan 4.420 nan 0.000 0.214 115 P C 1.539 178.850 177.300 0.020 0.000 1.163 115 P CA 1.063 64.184 63.100 0.036 0.000 0.883 115 P CB 0.176 31.894 31.700 0.030 0.000 0.788 116 E N -1.562 118.654 120.200 0.028 0.000 2.072 116 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 116 E C 2.114 178.708 176.600 -0.009 0.000 0.982 116 E CA 1.026 57.428 56.400 0.003 0.000 0.803 116 E CB -0.959 28.750 29.700 0.014 0.000 0.755 116 E HN 0.341 nan 8.360 nan 0.000 0.453 117 Y N 2.436 122.720 120.300 -0.026 0.000 2.224 117 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 117 Y C 1.706 177.586 175.900 -0.033 0.000 1.146 117 Y CA 1.642 59.724 58.100 -0.029 0.000 1.182 117 Y CB -0.166 38.281 38.460 -0.022 0.000 0.983 117 Y HN -0.007 nan 8.280 nan 0.000 0.524 118 N N 0.298 118.951 118.700 -0.078 0.000 2.453 118 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 118 N C 1.687 177.085 175.510 -0.187 0.000 1.041 118 N CA 0.918 53.901 53.050 -0.112 0.000 0.900 118 N CB -0.286 38.209 38.487 0.012 0.000 0.961 118 N HN 0.356 nan 8.380 nan 0.000 0.443 119 I N 0.675 121.129 120.570 -0.193 0.000 2.185 119 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 119 I C 2.242 178.197 176.117 -0.270 0.000 1.088 119 I CA 1.427 62.604 61.300 -0.205 0.000 1.347 119 I CB -1.415 36.474 38.000 -0.185 0.000 1.041 119 I HN 0.232 nan 8.210 nan 0.000 0.415 120 S N 0.874 116.335 115.700 -0.400 0.000 2.402 120 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 120 S C 2.031 176.426 174.600 -0.341 0.000 1.021 120 S CA 0.763 58.715 58.200 -0.413 0.000 0.974 120 S CB -0.740 62.104 63.200 -0.594 0.000 0.800 120 S HN 0.469 nan 8.310 nan 0.000 0.484 121 L N 1.281 122.332 121.223 -0.288 0.000 2.109 121 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 121 L C 3.037 179.821 176.870 -0.143 0.000 1.086 121 L CA 1.029 55.788 54.840 -0.136 0.000 0.760 121 L CB -1.227 40.819 42.059 -0.021 0.000 0.910 121 L HN 0.502 nan 8.230 nan 0.000 0.437 122 G N -0.192 108.513 108.800 -0.158 0.000 2.418 122 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 122 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 122 G C 1.437 176.209 174.900 -0.213 0.000 1.158 122 G CA 0.533 45.531 45.100 -0.171 0.000 0.771 122 G HN 0.395 nan 8.290 nan 0.000 0.545 123 E N 0.229 120.293 120.200 -0.227 0.000 2.077 123 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 123 E C 2.751 179.205 176.600 -0.243 0.000 0.989 123 E CA 0.556 56.824 56.400 -0.220 0.000 0.800 123 E CB -0.130 29.442 29.700 -0.213 0.000 0.746 123 E HN 0.349 nan 8.360 nan 0.000 0.452 124 R N 0.593 120.902 120.500 -0.318 0.000 2.096 124 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 124 R C 2.437 178.528 176.300 -0.348 0.000 1.127 124 R CA 1.176 57.019 56.100 -0.428 0.000 0.968 124 R CB -0.117 29.677 30.300 -0.843 0.000 0.861 124 R HN 0.077 nan 8.270 nan 0.000 0.440 125 R N 0.036 120.314 120.500 -0.370 0.000 2.066 125 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 125 R C 2.354 178.485 176.300 -0.281 0.000 1.131 125 R CA 1.309 57.041 56.100 -0.612 0.000 0.955 125 R CB -0.336 29.429 30.300 -0.892 0.000 0.851 125 R HN 0.184 nan 8.270 nan 0.000 0.432 126 A N 1.360 124.067 122.820 -0.189 0.000 1.933 126 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 126 A C 1.939 179.484 177.584 -0.064 0.000 1.175 126 A CA 1.460 53.438 52.037 -0.098 0.000 0.628 126 A CB -0.721 18.211 19.000 -0.113 0.000 0.814 126 A HN 0.385 nan 8.150 nan 0.000 0.444 127 N N 0.101 118.744 118.700 -0.094 0.000 2.309 127 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 127 N C 1.879 177.389 175.510 -0.001 0.000 1.018 127 N CA 1.041 54.056 53.050 -0.058 0.000 0.876 127 N CB -0.144 38.287 38.487 -0.095 0.000 0.972 127 N HN 0.394 nan 8.380 nan 0.000 0.434 128 A N 0.744 123.575 122.820 0.018 0.000 1.902 128 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 128 A C 2.406 180.092 177.584 0.171 0.000 1.181 128 A CA 1.103 53.216 52.037 0.127 0.000 0.623 128 A CB -0.698 18.438 19.000 0.227 0.000 0.818 128 A HN 0.175 nan 8.150 nan 0.000 0.443 129 V N 0.357 120.356 119.914 0.143 0.000 2.295 129 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 129 V C 2.546 178.717 176.094 0.128 0.000 1.049 129 V CA 2.449 64.820 62.300 0.118 0.000 1.024 129 V CB -0.702 31.151 31.823 0.050 0.000 0.648 129 V HN 0.732 nan 8.190 nan 0.000 0.447 130 K N -0.461 119.984 120.400 0.075 0.000 2.032 130 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 130 K C 2.200 178.850 176.600 0.084 0.000 1.048 130 K CA 1.771 58.095 56.287 0.062 0.000 0.927 130 K CB -0.160 32.352 32.500 0.019 0.000 0.712 130 K HN 0.219 nan 8.250 nan 0.000 0.441 131 M N -0.243 119.410 119.600 0.088 0.000 2.175 131 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 131 M C 2.073 178.436 176.300 0.106 0.000 1.063 131 M CA 1.401 56.749 55.300 0.080 0.000 1.119 131 M CB -1.092 31.550 32.600 0.070 0.000 1.377 131 M HN 0.245 nan 8.290 nan 0.000 0.415 132 Y N 1.196 121.527 120.300 0.053 0.000 2.145 132 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 132 Y C 2.176 178.111 175.900 0.059 0.000 1.145 132 Y CA 1.647 59.783 58.100 0.061 0.000 1.148 132 Y CB -0.233 38.271 38.460 0.073 0.000 0.981 132 Y HN 0.071 nan 8.280 nan 0.000 0.507 133 L N -0.019 121.361 121.223 0.262 0.000 2.079 133 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 133 L C 2.447 179.353 176.870 0.060 0.000 1.081 133 L CA 1.652 56.599 54.840 0.180 0.000 0.752 133 L CB -0.666 41.500 42.059 0.179 0.000 0.896 133 L HN 0.345 nan 8.230 nan 0.000 0.433 134 Q N -0.311 119.513 119.800 0.040 0.000 2.119 134 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 134 Q C 2.292 178.274 176.000 -0.031 0.000 0.972 134 Q CA 1.325 57.134 55.803 0.011 0.000 0.847 134 Q CB -0.358 28.389 28.738 0.015 0.000 0.903 134 Q HN 0.608 nan 8.270 nan 0.000 0.433 135 G N 0.816 109.567 108.800 -0.082 0.000 2.509 135 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 135 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 135 G C 1.287 176.093 174.900 -0.157 0.000 1.124 135 G CA 0.377 45.398 45.100 -0.132 0.000 0.776 135 G HN 0.047 nan 8.290 nan 0.000 0.547 136 K N 0.196 120.503 120.400 -0.155 0.000 2.410 136 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 136 K C 1.420 178.009 176.600 -0.019 0.000 1.023 136 K CA 0.435 56.667 56.287 -0.092 0.000 1.149 136 K CB 0.614 33.073 32.500 -0.068 0.000 0.859 136 K HN 0.327 nan 8.250 nan 0.000 0.514 137 G N 0.778 109.568 108.800 -0.016 0.000 2.176 137 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 137 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 137 G C 0.139 175.051 174.900 0.020 0.000 0.986 137 G CA -0.036 45.065 45.100 0.002 0.000 0.643 137 G HN 0.107 nan 8.290 nan 0.000 0.522 138 V N 1.504 121.440 119.914 0.036 0.000 2.555 138 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 138 V C 1.334 177.453 176.094 0.042 0.000 1.044 138 V CA 0.431 62.764 62.300 0.055 0.000 1.026 138 V CB 1.542 33.421 31.823 0.093 0.000 0.981 138 V HN 0.566 nan 8.190 nan 0.000 0.480 139 S N 3.807 119.531 115.700 0.039 0.000 2.549 139 S HA 0.264 4.734 4.470 -0.000 0.000 0.286 139 S C 1.466 176.086 174.600 0.033 0.000 1.314 139 S CA -0.023 58.195 58.200 0.030 0.000 1.062 139 S CB 1.045 64.261 63.200 0.027 0.000 0.865 139 S HN 1.023 nan 8.310 nan 0.000 0.498 140 A N 4.192 127.025 122.820 0.022 0.000 2.024 140 A HA -0.110 4.209 4.320 -0.000 0.000 0.220 140 A C 1.641 179.236 177.584 0.017 0.000 1.164 140 A CA 1.899 53.947 52.037 0.018 0.000 0.643 140 A CB -0.645 18.360 19.000 0.007 0.000 0.806 140 A HN 0.879 nan 8.150 nan 0.000 0.451 141 D N -0.439 119.972 120.400 0.019 0.000 2.310 141 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 141 D C 1.618 177.936 176.300 0.031 0.000 0.965 141 D CA 0.977 54.988 54.000 0.018 0.000 0.879 141 D CB -0.212 40.598 40.800 0.016 0.000 0.921 141 D HN 0.641 nan 8.370 nan 0.000 0.510 142 Q N -0.396 119.433 119.800 0.047 0.000 2.280 142 Q HA 0.259 4.599 4.340 -0.000 0.000 0.201 142 Q C -0.110 175.933 176.000 0.071 0.000 0.890 142 Q CA 0.097 55.946 55.803 0.077 0.000 0.947 142 Q CB 1.021 29.823 28.738 0.106 0.000 1.081 142 Q HN 0.250 nan 8.270 nan 0.000 0.502 143 I N 0.151 120.744 120.570 0.038 0.000 2.478 143 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 143 I C -0.536 175.577 176.117 -0.006 0.000 1.042 143 I CA -0.492 60.818 61.300 0.016 0.000 1.067 143 I CB 2.232 40.246 38.000 0.024 0.000 1.233 143 I HN -0.190 nan 8.210 nan 0.000 0.431 144 S N 5.935 121.621 115.700 -0.024 0.000 2.537 144 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 144 S C -0.512 174.056 174.600 -0.053 0.000 1.092 144 S CA -0.562 57.617 58.200 -0.036 0.000 1.048 144 S CB 2.017 65.197 63.200 -0.034 0.000 1.053 144 S HN 0.537 nan 8.310 nan 0.000 0.501 145 I N -0.011 120.520 120.570 -0.066 0.000 2.509 145 I HA 0.824 4.994 4.170 -0.000 0.000 0.293 145 I C -1.252 174.796 176.117 -0.116 0.000 1.020 145 I CA -0.626 60.623 61.300 -0.086 0.000 1.088 145 I CB 1.715 39.659 38.000 -0.093 0.000 1.267 145 I HN 0.291 nan 8.210 nan 0.000 0.430 146 V N 5.239 125.072 119.914 -0.135 0.000 2.447 146 V HA 0.464 4.584 4.120 -0.000 0.000 0.292 146 V C 0.010 175.923 176.094 -0.303 0.000 1.021 146 V CA -0.443 61.720 62.300 -0.229 0.000 0.850 146 V CB 1.279 32.968 31.823 -0.222 0.000 1.005 146 V HN 0.903 nan 8.190 nan 0.000 0.426 147 S N 3.534 119.028 115.700 -0.344 0.000 2.499 147 S HA 0.498 4.968 4.470 -0.000 0.000 0.279 147 S C 0.007 174.317 174.600 -0.482 0.000 1.219 147 S CA -0.206 57.791 58.200 -0.340 0.000 1.062 147 S CB 0.504 63.550 63.200 -0.257 0.000 0.978 147 S HN 0.590 nan 8.310 nan 0.000 0.489 148 Y N 3.971 124.082 120.300 -0.315 0.000 2.485 148 Y HA 0.277 4.827 4.550 -0.000 0.000 0.260 148 Y C 1.855 177.685 175.900 -0.116 0.000 1.173 148 Y CA 0.293 58.273 58.100 -0.200 0.000 1.252 148 Y CB -0.094 38.247 38.460 -0.199 0.000 1.123 148 Y HN 1.067 nan 8.280 nan 0.000 0.524 149 G N 1.994 110.764 108.800 -0.050 0.000 2.672 149 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.324 149 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.324 149 G C 0.971 175.912 174.900 0.068 0.000 1.286 149 G CA 0.953 46.040 45.100 -0.023 0.000 1.004 149 G HN 0.516 nan 8.290 nan 0.000 0.548 150 K N 0.426 120.867 120.400 0.068 0.000 2.493 150 K HA 0.436 4.756 4.320 -0.000 0.000 0.207 150 K C 1.105 177.769 176.600 0.108 0.000 1.033 150 K CA 0.459 56.801 56.287 0.091 0.000 1.161 150 K CB 0.772 33.303 32.500 0.053 0.000 0.873 150 K HN 0.317 nan 8.250 nan 0.000 0.491 151 E N 1.848 122.130 120.200 0.137 0.000 2.285 151 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 151 E C -0.033 176.641 176.600 0.122 0.000 0.997 151 E CA 0.822 57.300 56.400 0.130 0.000 0.845 151 E CB 0.220 30.015 29.700 0.158 0.000 0.782 151 E HN 0.337 nan 8.360 nan 0.000 0.491 152 K N 1.513 122.005 120.400 0.153 0.000 2.842 152 K HA 0.241 4.561 4.320 -0.000 0.000 0.176 152 K C -2.544 174.066 176.600 0.018 0.000 1.080 152 K CA -1.401 54.925 56.287 0.066 0.000 0.954 152 K CB 1.717 34.209 32.500 -0.012 0.000 1.203 152 K HN -0.037 nan 8.250 nan 0.000 0.611 153 P HA -0.005 nan 4.420 nan 0.000 0.268 153 P C 0.364 177.632 177.300 -0.053 0.000 1.205 153 P CA 0.100 63.199 63.100 -0.002 0.000 0.771 153 P CB 1.406 33.126 31.700 0.033 0.000 0.858 154 A N 3.373 126.151 122.820 -0.071 0.000 1.930 154 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 154 A C 0.861 178.432 177.584 -0.021 0.000 1.176 154 A CA 1.171 53.171 52.037 -0.061 0.000 0.632 154 A CB -0.135 18.837 19.000 -0.045 0.000 0.819 154 A HN 0.437 nan 8.150 nan 0.000 0.445 155 V N 0.919 120.832 119.914 -0.002 0.000 2.577 155 V HA 0.348 4.468 4.120 -0.000 0.000 0.303 155 V C -0.505 175.582 176.094 -0.013 0.000 1.042 155 V CA -0.617 61.678 62.300 -0.008 0.000 0.872 155 V CB 1.703 33.524 31.823 -0.004 0.000 0.998 155 V HN 0.387 nan 8.190 nan 0.000 0.423 156 L N 4.066 125.265 121.223 -0.040 0.000 2.418 156 L HA 0.897 5.237 4.340 -0.000 0.000 0.265 156 L C 0.841 177.621 176.870 -0.151 0.000 1.143 156 L CA 0.322 55.115 54.840 -0.078 0.000 0.809 156 L CB 1.173 43.190 42.059 -0.069 0.000 1.124 156 L HN 0.927 nan 8.230 nan 0.000 0.456 157 G N 0.414 109.030 108.800 -0.307 0.000 2.339 157 G HA2 0.045 4.005 3.960 -0.000 0.000 0.381 157 G HA3 0.045 4.005 3.960 -0.000 0.000 0.381 157 G C -0.887 173.676 174.900 -0.561 0.000 1.400 157 G CA -0.841 43.994 45.100 -0.443 0.000 1.002 157 G HN 0.651 nan 8.290 nan 0.000 0.633 158 H N 0.595 119.593 119.070 -0.119 0.000 2.549 158 H HA 0.291 4.847 4.556 0.000 0.000 0.253 158 H C -0.271 174.804 175.328 -0.421 0.000 1.170 158 H CA 0.404 56.368 56.048 -0.139 0.000 0.943 158 H CB 0.682 30.459 29.762 0.025 0.000 1.849 158 H HN 0.737 nan 8.280 nan 0.000 0.603 159 D N -1.112 118.911 120.400 -0.628 0.000 2.566 159 D HA 0.054 4.694 4.640 -0.000 0.000 0.254 159 D C 1.027 176.891 176.300 -0.727 0.000 1.090 159 D CA -0.706 52.971 54.000 -0.539 0.000 1.034 159 D CB 1.411 42.071 40.800 -0.233 0.000 1.434 159 D HN -0.268 nan 8.370 nan 0.000 0.509 160 E N 0.323 120.329 120.200 -0.324 0.000 2.171 160 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 160 E C 1.834 178.375 176.600 -0.098 0.000 0.997 160 E CA 1.551 57.883 56.400 -0.114 0.000 0.810 160 E CB -0.583 29.111 29.700 -0.011 0.000 0.738 160 E HN 0.570 nan 8.360 nan 0.000 0.467 161 A N 0.599 123.337 122.820 -0.137 0.000 1.902 161 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 161 A C 2.383 179.910 177.584 -0.095 0.000 1.181 161 A CA 2.170 54.146 52.037 -0.101 0.000 0.623 161 A CB -0.574 18.368 19.000 -0.097 0.000 0.818 161 A HN 0.308 nan 8.150 nan 0.000 0.443 162 A N -1.351 121.377 122.820 -0.153 0.000 1.874 162 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 162 A C 2.104 179.739 177.584 0.085 0.000 1.189 162 A CA 1.174 53.164 52.037 -0.078 0.000 0.615 162 A CB -0.830 18.084 19.000 -0.143 0.000 0.830 162 A HN 0.643 nan 8.150 nan 0.000 0.443 163 Y N 1.211 121.518 120.300 0.013 0.000 2.165 163 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 163 Y C 3.150 179.082 175.900 0.053 0.000 1.155 163 Y CA 1.062 59.185 58.100 0.039 0.000 1.164 163 Y CB -0.258 38.230 38.460 0.046 0.000 0.978 163 Y HN 0.530 nan 8.280 nan 0.000 0.513 164 S N 0.118 115.928 115.700 0.182 0.000 2.419 164 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 164 S C 1.564 176.214 174.600 0.083 0.000 1.016 164 S CA 0.921 59.185 58.200 0.107 0.000 0.974 164 S CB -0.189 63.022 63.200 0.018 0.000 0.786 164 S HN 0.299 nan 8.310 nan 0.000 0.492 165 K N 1.131 121.574 120.400 0.072 0.000 2.400 165 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 165 K C 0.851 177.607 176.600 0.260 0.000 1.033 165 K CA 0.285 56.640 56.287 0.113 0.000 1.021 165 K CB -0.217 32.302 32.500 0.031 0.000 0.808 165 K HN 0.425 nan 8.250 nan 0.000 0.505 166 N N 0.716 119.539 118.700 0.205 0.000 2.415 166 N HA -0.001 4.739 4.740 -0.000 0.000 0.174 166 N C 0.187 175.802 175.510 0.174 0.000 1.048 166 N CA 0.198 53.338 53.050 0.150 0.000 0.895 166 N CB 0.290 38.856 38.487 0.132 0.000 1.036 166 N HN 0.046 nan 8.380 nan 0.000 0.449 167 R N 2.352 122.985 120.500 0.221 0.000 2.459 167 R HA 0.132 4.472 4.340 -0.000 0.000 0.301 167 R C 0.262 176.749 176.300 0.312 0.000 1.286 167 R CA 0.179 56.415 56.100 0.228 0.000 1.046 167 R CB -0.056 30.374 30.300 0.218 0.000 1.071 167 R HN 0.283 nan 8.270 nan 0.000 0.512 168 R N 0.086 120.727 120.500 0.234 0.000 2.716 168 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 168 R C -1.959 174.443 176.300 0.170 0.000 1.028 168 R CA -0.975 55.209 56.100 0.140 0.000 0.883 168 R CB 1.517 31.723 30.300 -0.157 0.000 1.250 168 R HN 0.307 nan 8.270 nan 0.000 0.465 169 A N 1.465 124.358 122.820 0.122 0.000 2.371 169 A HA 0.672 4.992 4.320 -0.000 0.000 0.311 169 A C -1.101 176.461 177.584 -0.037 0.000 1.068 169 A CA -0.776 51.309 52.037 0.079 0.000 0.744 169 A CB 2.101 21.169 19.000 0.113 0.000 1.239 169 A HN 0.381 nan 8.150 nan 0.000 0.435 170 V N 2.834 122.749 119.914 0.001 0.000 2.487 170 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 170 V C -0.907 175.149 176.094 -0.064 0.000 1.028 170 V CA -0.413 61.861 62.300 -0.043 0.000 0.860 170 V CB 1.365 33.195 31.823 0.011 0.000 0.991 170 V HN 0.729 nan 8.190 nan 0.000 0.427 171 L N 6.399 127.551 121.223 -0.119 0.000 2.255 171 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 171 L C -0.033 176.778 176.870 -0.098 0.000 1.046 171 L CA 0.125 54.858 54.840 -0.177 0.000 0.816 171 L CB 1.436 43.279 42.059 -0.360 0.000 1.197 171 L HN 0.640 nan 8.230 nan 0.000 0.427 172 V N 0.246 120.069 119.914 -0.152 0.000 2.914 172 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 172 V C -1.188 174.772 176.094 -0.224 0.000 1.084 172 V CA -0.898 61.371 62.300 -0.052 0.000 0.963 172 V CB 1.865 33.700 31.823 0.020 0.000 1.025 172 V HN 0.455 nan 8.190 nan 0.000 0.432 173 Y N 3.563 123.919 120.300 0.093 0.000 2.402 173 Y HA 0.748 5.298 4.550 -0.000 0.000 0.332 173 Y C 0.064 176.029 175.900 0.108 0.000 0.960 173 Y CA -0.511 57.669 58.100 0.132 0.000 1.228 173 Y CB 1.315 39.874 38.460 0.165 0.000 1.120 173 Y HN 0.572 nan 8.280 nan 0.000 0.491 174 L N 0.000 121.324 121.223 0.169 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.909 54.840 0.115 0.000 0.813 174 L CB 0.000 42.101 42.059 0.069 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502