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 2ei5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAVRLFQGY LWHPRALALD LKALLPGEVA GARLLWDEVP PPTPFFEDGT DATA SEQUENCE PTHTQRFYQL TLLVLTEEPP EALKPLAEEA AEALGEVLEG LPPEVGWLLL DATA SEQUENCE EDLRPL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 0.954 120.756 119.800 0.004 0.000 2.261 2 Q HA 0.917 5.261 4.340 0.007 0.000 0.252 2 Q C 0.300 176.304 176.000 0.006 0.000 0.915 2 Q CA -0.378 55.427 55.803 0.005 0.000 0.915 2 Q CB 1.030 29.772 28.738 0.006 0.000 1.204 2 Q HN 2.742 nan 8.270 nan 0.000 0.421 3 A N 1.594 124.418 122.820 0.006 0.000 2.328 3 A HA 0.607 4.931 4.320 0.007 0.000 0.284 3 A C -0.140 177.452 177.584 0.012 0.000 1.160 3 A CA -0.406 51.636 52.037 0.007 0.000 0.818 3 A CB 0.751 19.754 19.000 0.005 0.000 1.087 3 A HN 0.952 nan 8.150 nan 0.000 0.504 4 V N 4.038 123.961 119.914 0.015 0.000 2.432 4 V HA 0.168 4.292 4.120 0.007 0.000 0.271 4 V C 0.559 176.670 176.094 0.028 0.000 1.046 4 V CA -0.094 62.219 62.300 0.021 0.000 0.945 4 V CB 0.655 32.491 31.823 0.022 0.000 0.992 4 V HN 0.856 nan 8.190 nan 0.000 0.471 5 R N 4.698 125.220 120.500 0.036 0.000 2.408 5 R HA 0.319 4.664 4.340 0.007 0.000 0.308 5 R C -0.639 175.703 176.300 0.071 0.000 1.210 5 R CA -0.667 55.462 56.100 0.049 0.000 1.115 5 R CB 0.400 30.731 30.300 0.051 0.000 1.127 5 R HN 0.488 nan 8.270 nan 0.000 0.523 6 L N 4.417 125.677 121.223 0.062 0.000 2.325 6 L HA 0.190 4.535 4.340 0.007 0.000 0.284 6 L C -0.472 176.454 176.870 0.094 0.000 1.089 6 L CA -0.325 54.561 54.840 0.076 0.000 0.836 6 L CB -0.065 42.019 42.059 0.042 0.000 1.184 6 L HN 0.352 nan 8.230 nan 0.000 0.444 7 F N 4.461 124.410 119.950 -0.001 0.000 2.529 7 F HA 0.162 4.693 4.527 0.006 0.000 0.365 7 F C 1.003 176.796 175.800 -0.012 0.000 1.102 7 F CA 0.464 58.452 58.000 -0.020 0.000 1.271 7 F CB 0.707 39.685 39.000 -0.036 0.000 1.120 7 F HN 0.615 nan 8.300 nan 0.000 0.579 8 Q N 4.123 123.383 119.800 -0.900 0.000 2.322 8 Q HA 0.366 4.710 4.340 0.007 0.000 0.250 8 Q C 0.765 176.274 176.000 -0.819 0.000 0.853 8 Q CA 0.621 56.048 55.803 -0.627 0.000 0.951 8 Q CB 1.086 29.637 28.738 -0.311 0.000 1.114 8 Q HN 1.002 nan 8.270 nan 0.000 0.523 9 G N -0.425 107.461 108.800 -1.524 0.000 2.332 9 G HA2 0.146 4.110 3.960 0.007 0.000 0.265 9 G HA3 0.146 4.110 3.960 0.007 0.000 0.265 9 G C -1.938 172.727 174.900 -0.391 0.000 1.329 9 G CA -0.890 43.782 45.100 -0.713 0.000 0.949 9 G HN -0.009 nan 8.290 nan 0.000 0.476 10 Y N -1.048 119.452 120.300 0.333 0.000 2.581 10 Y HA 0.817 5.372 4.550 0.008 0.000 0.345 10 Y C 0.021 176.191 175.900 0.450 0.000 1.036 10 Y CA -0.823 57.584 58.100 0.511 0.000 1.042 10 Y CB 2.474 41.409 38.460 0.792 0.000 1.289 10 Y HN 0.665 nan 8.280 nan 0.000 0.471 11 L N 2.405 123.998 121.223 0.617 0.000 2.401 11 L HA 0.779 5.123 4.340 0.007 0.000 0.266 11 L C -1.993 175.132 176.870 0.425 0.000 0.991 11 L CA -0.435 54.584 54.840 0.298 0.000 0.818 11 L CB 1.967 44.092 42.059 0.110 0.000 1.321 11 L HN 0.871 nan 8.230 nan 0.000 0.413 12 W N 2.580 123.925 121.300 0.074 0.000 3.075 12 W HA 0.782 5.446 4.660 0.006 0.000 0.334 12 W C -1.684 174.806 176.519 -0.049 0.000 1.243 12 W CA -0.777 56.440 57.345 -0.213 0.000 1.170 12 W CB 0.467 29.338 29.460 -0.982 0.000 1.452 12 W HN 0.822 nan 8.180 nan 0.000 0.572 13 H N -2.626 116.550 119.070 0.176 0.000 3.003 13 H HA 0.665 5.225 4.556 0.007 0.000 0.327 13 H C -3.153 172.254 175.328 0.132 0.000 1.353 13 H CA -2.493 53.621 56.048 0.109 0.000 1.142 13 H CB 1.335 31.124 29.762 0.045 0.000 1.864 13 H HN 0.163 nan 8.280 nan 0.000 0.529 14 P HA 0.048 nan 4.420 nan 0.000 0.264 14 P C 0.590 178.016 177.300 0.210 0.000 1.193 14 P CA -0.059 63.141 63.100 0.166 0.000 0.763 14 P CB 0.778 32.562 31.700 0.140 0.000 0.810 15 R N 4.159 124.728 120.500 0.115 0.000 2.127 15 R HA -0.177 4.167 4.340 0.007 0.000 0.238 15 R C 1.705 178.099 176.300 0.157 0.000 1.134 15 R CA 1.812 57.990 56.100 0.129 0.000 0.975 15 R CB -0.614 29.744 30.300 0.096 0.000 0.865 15 R HN 0.518 nan 8.270 nan 0.000 0.447 16 A N 0.576 123.473 122.820 0.129 0.000 2.067 16 A HA -0.046 4.278 4.320 0.007 0.000 0.219 16 A C 1.036 178.684 177.584 0.106 0.000 1.158 16 A CA 0.451 52.550 52.037 0.103 0.000 0.661 16 A CB -0.042 19.006 19.000 0.080 0.000 0.801 16 A HN 0.285 nan 8.150 nan 0.000 0.452 17 L N 0.939 122.248 121.223 0.144 0.000 2.407 17 L HA 0.569 4.914 4.340 0.007 0.000 0.261 17 L C 0.434 177.362 176.870 0.097 0.000 1.108 17 L CA -0.470 54.432 54.840 0.104 0.000 0.995 17 L CB -0.026 42.088 42.059 0.092 0.000 1.349 17 L HN 0.208 nan 8.230 nan 0.000 0.423 18 A N 5.718 128.583 122.820 0.076 0.000 2.505 18 A HA 0.392 4.717 4.320 0.007 0.000 0.271 18 A C -0.153 177.389 177.584 -0.069 0.000 1.112 18 A CA 0.069 52.144 52.037 0.062 0.000 0.781 18 A CB -0.485 18.559 19.000 0.073 0.000 1.059 18 A HN 0.685 nan 8.150 nan 0.000 0.508 19 L N 1.630 122.716 121.223 -0.229 0.000 2.332 19 L HA 0.425 4.770 4.340 0.007 0.000 0.269 19 L C -0.076 176.692 176.870 -0.170 0.000 1.016 19 L CA -0.898 53.768 54.840 -0.290 0.000 0.809 19 L CB 1.570 43.286 42.059 -0.571 0.000 1.280 19 L HN 0.647 nan 8.230 nan 0.000 0.447 20 D N 1.160 121.472 120.400 -0.145 0.000 2.493 20 D HA 0.249 4.893 4.640 0.007 0.000 0.235 20 D C 0.889 177.104 176.300 -0.140 0.000 1.117 20 D CA -0.234 53.714 54.000 -0.087 0.000 0.930 20 D CB 0.669 41.438 40.800 -0.052 0.000 1.010 20 D HN 0.382 nan 8.370 nan 0.000 0.514 21 L N 2.244 123.353 121.223 -0.190 0.000 2.187 21 L HA -0.138 4.206 4.340 0.007 0.000 0.213 21 L C 2.220 178.915 176.870 -0.291 0.000 1.100 21 L CA 0.885 55.504 54.840 -0.370 0.000 0.765 21 L CB -0.173 41.517 42.059 -0.614 0.000 0.904 21 L HN 0.298 nan 8.230 nan 0.000 0.437 22 K N -0.003 120.402 120.400 0.009 0.000 2.362 22 K HA -0.083 4.241 4.320 0.007 0.000 0.200 22 K C 1.876 178.485 176.600 0.015 0.000 1.046 22 K CA 1.017 57.396 56.287 0.154 0.000 0.952 22 K CB -0.025 32.590 32.500 0.192 0.000 0.753 22 K HN 0.312 nan 8.250 nan 0.000 0.466 23 A N 0.012 122.794 122.820 -0.062 0.000 2.238 23 A HA 0.136 4.460 4.320 0.007 0.000 0.210 23 A C 1.563 179.072 177.584 -0.125 0.000 1.179 23 A CA 0.293 52.286 52.037 -0.074 0.000 0.827 23 A CB 0.124 19.083 19.000 -0.067 0.000 0.856 23 A HN 0.129 nan 8.150 nan 0.000 0.488 24 L N -1.215 119.886 121.223 -0.203 0.000 2.609 24 L HA 0.345 4.689 4.340 0.007 0.000 0.230 24 L C 0.030 176.719 176.870 -0.303 0.000 1.064 24 L CA 0.192 54.882 54.840 -0.250 0.000 0.873 24 L CB 0.103 41.984 42.059 -0.296 0.000 1.139 24 L HN 0.179 nan 8.230 nan 0.000 0.490 25 L N 1.132 122.112 121.223 -0.406 0.000 2.331 25 L HA 0.465 4.809 4.340 0.007 0.000 0.275 25 L C -2.175 174.608 176.870 -0.144 0.000 1.022 25 L CA -1.808 52.774 54.840 -0.431 0.000 0.812 25 L CB 1.449 42.913 42.059 -0.992 0.000 1.257 25 L HN -0.156 nan 8.230 nan 0.000 0.435 26 P HA 0.145 nan 4.420 nan 0.000 0.279 26 P C 0.313 177.725 177.300 0.187 0.000 1.252 26 P CA -0.430 62.699 63.100 0.049 0.000 0.811 26 P CB 1.379 33.077 31.700 -0.004 0.000 1.035 27 G N 0.502 109.385 108.800 0.139 0.000 2.623 27 G HA2 0.006 3.971 3.960 0.007 0.000 0.214 27 G HA3 0.006 3.971 3.960 0.007 0.000 0.214 27 G C 0.317 175.260 174.900 0.072 0.000 1.138 27 G CA 0.102 45.273 45.100 0.119 0.000 0.794 27 G HN 0.744 nan 8.290 nan 0.000 0.535 28 E N -1.629 118.604 120.200 0.056 0.000 2.392 28 E HA 0.605 4.959 4.350 0.007 0.000 0.279 28 E C -2.056 174.554 176.600 0.016 0.000 0.964 28 E CA -0.956 55.462 56.400 0.029 0.000 0.777 28 E CB 2.209 31.915 29.700 0.011 0.000 1.249 28 E HN -0.121 nan 8.360 nan 0.000 0.449 29 V N 1.209 121.126 119.914 0.006 0.000 2.668 29 V HA 0.581 4.705 4.120 0.007 0.000 0.304 29 V C 0.249 176.336 176.094 -0.011 0.000 1.071 29 V CA -0.001 62.293 62.300 -0.010 0.000 0.894 29 V CB 1.247 33.058 31.823 -0.021 0.000 1.008 29 V HN 1.230 nan 8.190 nan 0.000 0.425 30 A N 3.698 126.510 122.820 -0.014 0.000 2.860 30 A HA 0.053 4.377 4.320 0.007 0.000 0.267 30 A C 1.772 179.352 177.584 -0.007 0.000 1.421 30 A CA 1.584 53.615 52.037 -0.011 0.000 0.831 30 A CB -1.583 17.410 19.000 -0.011 0.000 1.041 30 A HN 2.782 nan 8.150 nan 0.000 0.623 31 G N -3.369 105.428 108.800 -0.006 0.000 2.176 31 G HA2 0.245 4.209 3.960 0.007 0.000 0.253 31 G HA3 0.245 4.209 3.960 0.007 0.000 0.253 31 G C 0.651 175.549 174.900 -0.002 0.000 0.979 31 G CA 1.235 46.332 45.100 -0.004 0.000 0.641 31 G HN 2.597 nan 8.290 nan 0.000 0.530 32 A N -0.093 122.726 122.820 -0.001 0.000 2.330 32 A HA 0.824 5.148 4.320 0.007 0.000 0.327 32 A C 0.425 178.010 177.584 0.003 0.000 1.155 32 A CA -0.129 51.908 52.037 -0.000 0.000 0.803 32 A CB 0.862 19.862 19.000 0.001 0.000 1.208 32 A HN 0.621 nan 8.150 nan 0.000 0.477 33 R N 1.288 121.787 120.500 -0.001 0.000 2.570 33 R HA 0.237 4.582 4.340 0.007 0.000 0.277 33 R C -0.989 175.315 176.300 0.006 0.000 1.039 33 R CA -0.174 55.924 56.100 -0.005 0.000 1.065 33 R CB 0.198 30.484 30.300 -0.022 0.000 0.964 33 R HN 0.618 nan 8.270 nan 0.000 0.428 34 L N 6.046 127.287 121.223 0.029 0.000 2.282 34 L HA 0.422 4.766 4.340 0.007 0.000 0.288 34 L C -1.286 175.609 176.870 0.042 0.000 1.033 34 L CA -0.173 54.716 54.840 0.082 0.000 0.807 34 L CB 1.318 43.480 42.059 0.172 0.000 1.209 34 L HN 0.539 nan 8.230 nan 0.000 0.423 35 L N 4.607 125.859 121.223 0.048 0.000 2.342 35 L HA 0.613 4.958 4.340 0.007 0.000 0.271 35 L C -1.459 175.521 176.870 0.183 0.000 1.008 35 L CA -0.689 54.111 54.840 -0.067 0.000 0.818 35 L CB 1.820 43.842 42.059 -0.062 0.000 1.296 35 L HN 0.799 nan 8.230 nan 0.000 0.427 36 W N 0.674 122.021 121.300 0.078 0.000 2.830 36 W HA 0.628 5.291 4.660 0.006 0.000 0.335 36 W C -1.400 175.272 176.519 0.255 0.000 1.043 36 W CA -0.676 56.762 57.345 0.155 0.000 1.239 36 W CB 0.884 30.401 29.460 0.094 0.000 1.378 36 W HN 0.209 nan 8.180 nan 0.000 0.456 37 D N 2.769 123.453 120.400 0.474 0.000 2.649 37 D HA 0.103 4.747 4.640 0.007 0.000 0.249 37 D C -0.927 175.572 176.300 0.331 0.000 1.112 37 D CA -0.774 53.439 54.000 0.356 0.000 0.850 37 D CB 2.706 43.622 40.800 0.193 0.000 1.399 37 D HN 0.653 nan 8.370 nan 0.000 0.503 38 E N 1.466 121.764 120.200 0.164 0.000 2.360 38 E HA 0.308 4.662 4.350 0.007 0.000 0.269 38 E C -0.615 175.966 176.600 -0.031 0.000 1.022 38 E CA -0.452 55.808 56.400 -0.234 0.000 0.887 38 E CB 0.927 30.420 29.700 -0.345 0.000 0.990 38 E HN 0.306 nan 8.360 nan 0.000 0.426 39 V N 0.858 120.764 119.914 -0.014 0.000 3.181 39 V HA 0.623 4.747 4.120 0.007 0.000 0.308 39 V C -2.736 173.350 176.094 -0.013 0.000 1.214 39 V CA -2.333 59.988 62.300 0.034 0.000 1.053 39 V CB 1.207 33.104 31.823 0.123 0.000 1.069 39 V HN 0.618 nan 8.190 nan 0.000 0.441 40 P HA 0.385 nan 4.420 nan 0.000 0.272 40 P C -2.798 174.335 177.300 -0.278 0.000 1.230 40 P CA -1.150 61.876 63.100 -0.123 0.000 0.788 40 P CB -0.416 31.211 31.700 -0.122 0.000 0.949 41 P HA 0.016 nan 4.420 nan 0.000 0.264 41 P C -1.616 175.205 177.300 -0.798 0.000 1.193 41 P CA -0.606 61.880 63.100 -1.023 0.000 0.763 41 P CB -0.341 30.853 31.700 -0.844 0.000 0.810 42 P HA 0.002 nan 4.420 nan 0.000 0.245 42 P C -0.044 176.949 177.300 -0.511 0.000 1.212 42 P CA 0.883 63.633 63.100 -0.582 0.000 0.774 42 P CB 0.640 31.979 31.700 -0.602 0.000 0.999 43 T N 0.105 114.268 114.554 -0.652 0.000 2.932 43 T HA 0.381 4.735 4.350 0.007 0.000 0.318 43 T C -2.443 171.896 174.700 -0.601 0.000 1.265 43 T CA -1.677 60.118 62.100 -0.509 0.000 1.036 43 T CB 2.085 70.686 68.868 -0.444 0.000 1.209 43 T HN -0.266 nan 8.240 nan 0.000 0.484 44 P HA 0.215 nan 4.420 nan 0.000 0.224 44 P C -0.300 176.325 177.300 -1.125 0.000 1.157 44 P CA 0.451 63.054 63.100 -0.828 0.000 0.799 44 P CB 0.176 31.367 31.700 -0.848 0.000 0.809 45 F N -1.920 117.837 119.950 -0.323 0.000 2.599 45 F HA 0.414 4.945 4.527 0.007 0.000 0.311 45 F C 0.524 176.115 175.800 -0.348 0.000 1.076 45 F CA -1.233 56.597 58.000 -0.283 0.000 0.937 45 F CB 0.647 39.574 39.000 -0.122 0.000 1.282 45 F HN -0.329 nan 8.300 nan 0.000 0.460 46 F N 0.748 120.768 119.950 0.117 0.000 2.362 46 F HA 0.269 4.800 4.527 0.006 0.000 0.311 46 F C 1.856 177.691 175.800 0.058 0.000 1.161 46 F CA -0.214 57.808 58.000 0.037 0.000 1.085 46 F CB 0.403 39.417 39.000 0.025 0.000 1.311 46 F HN 0.522 nan 8.300 nan 0.000 0.524 47 E N 0.862 121.227 120.200 0.275 0.000 2.130 47 E HA -0.236 4.118 4.350 0.007 0.000 0.196 47 E C 1.214 177.874 176.600 0.101 0.000 0.998 47 E CA 1.706 58.192 56.400 0.144 0.000 0.806 47 E CB -0.382 29.388 29.700 0.117 0.000 0.738 47 E HN 0.690 nan 8.360 nan 0.000 0.459 48 D N -1.871 118.601 120.400 0.120 0.000 2.328 48 D HA 0.095 4.739 4.640 0.007 0.000 0.226 48 D C 1.228 177.559 176.300 0.052 0.000 1.066 48 D CA 0.832 54.871 54.000 0.066 0.000 0.861 48 D CB -0.017 40.814 40.800 0.050 0.000 0.912 48 D HN 0.218 nan 8.370 nan 0.000 0.521 49 G N -0.679 108.163 108.800 0.070 0.000 2.176 49 G HA2 -0.272 3.692 3.960 0.007 0.000 0.253 49 G HA3 -0.272 3.692 3.960 0.007 0.000 0.253 49 G C 0.433 175.408 174.900 0.126 0.000 0.979 49 G CA 0.262 45.349 45.100 -0.021 0.000 0.641 49 G HN 0.450 nan 8.290 nan 0.000 0.530 50 T N 4.377 119.071 114.554 0.232 0.000 2.870 50 T HA 0.471 4.825 4.350 0.007 0.000 0.300 50 T C -1.689 173.235 174.700 0.373 0.000 0.989 50 T CA -0.087 62.179 62.100 0.277 0.000 1.139 50 T CB 1.762 70.780 68.868 0.250 0.000 0.920 50 T HN 0.287 nan 8.240 nan 0.000 0.537 51 P HA 0.092 nan 4.420 nan 0.000 0.271 51 P C 0.873 178.080 177.300 -0.156 0.000 1.216 51 P CA -0.233 62.868 63.100 0.002 0.000 0.776 51 P CB 0.672 32.343 31.700 -0.048 0.000 0.881 52 T N -1.407 112.929 114.554 -0.363 0.000 3.081 52 T HA -0.094 4.260 4.350 0.007 0.000 0.255 52 T C 1.422 176.061 174.700 -0.101 0.000 1.113 52 T CA 0.822 62.726 62.100 -0.326 0.000 1.082 52 T CB -1.284 67.180 68.868 -0.673 0.000 0.939 52 T HN 0.559 nan 8.240 nan 0.000 0.506 53 H N 1.606 120.625 119.070 -0.084 0.000 2.560 53 H HA 0.052 4.613 4.556 0.007 0.000 0.283 53 H C 1.772 177.121 175.328 0.035 0.000 1.028 53 H CA 1.292 57.316 56.048 -0.041 0.000 1.221 53 H CB -1.085 28.628 29.762 -0.081 0.000 1.363 53 H HN 0.525 nan 8.280 nan 0.000 0.594 54 T N -3.324 111.170 114.554 -0.100 0.000 3.081 54 T HA 0.085 4.439 4.350 0.007 0.000 0.250 54 T C 0.630 175.379 174.700 0.083 0.000 1.100 54 T CA -0.387 61.730 62.100 0.029 0.000 1.038 54 T CB 0.177 69.026 68.868 -0.030 0.000 0.962 54 T HN 0.255 nan 8.240 nan 0.000 0.516 55 Q N 1.209 121.078 119.800 0.115 0.000 2.257 55 Q HA 0.514 4.858 4.340 0.007 0.000 0.262 55 Q C -0.577 175.459 176.000 0.060 0.000 0.997 55 Q CA -0.548 55.296 55.803 0.069 0.000 0.873 55 Q CB 2.140 30.902 28.738 0.041 0.000 1.312 55 Q HN 0.380 nan 8.270 nan 0.000 0.450 56 R N 1.069 121.495 120.500 -0.122 0.000 2.346 56 R HA 0.505 4.849 4.340 0.007 0.000 0.311 56 R C -0.652 175.585 176.300 -0.105 0.000 0.983 56 R CA -0.249 55.795 56.100 -0.093 0.000 0.880 56 R CB 0.844 31.036 30.300 -0.179 0.000 1.100 56 R HN 0.389 nan 8.270 nan 0.000 0.453 57 F N 2.083 121.969 119.950 -0.106 0.000 2.443 57 F HA 0.382 4.913 4.527 0.006 0.000 0.335 57 F C -0.334 175.424 175.800 -0.071 0.000 1.104 57 F CA -0.677 57.366 58.000 0.071 0.000 1.013 57 F CB 1.257 40.260 39.000 0.006 0.000 1.136 57 F HN 0.345 nan 8.300 nan 0.000 0.470 58 Y N 1.455 122.072 120.300 0.529 0.000 2.350 58 Y HA 0.305 4.858 4.550 0.006 0.000 0.338 58 Y C -0.210 176.019 175.900 0.549 0.000 0.961 58 Y CA -0.923 57.457 58.100 0.466 0.000 1.100 58 Y CB 1.744 40.416 38.460 0.354 0.000 1.179 58 Y HN 0.461 nan 8.280 nan 0.000 0.454 59 Q N 3.950 124.092 119.800 0.570 0.000 2.294 59 Q HA 0.452 4.796 4.340 0.007 0.000 0.257 59 Q C -1.428 174.743 176.000 0.284 0.000 0.955 59 Q CA -0.428 55.608 55.803 0.388 0.000 0.936 59 Q CB 0.671 29.620 28.738 0.352 0.000 1.188 59 Q HN 0.686 nan 8.270 nan 0.000 0.420 60 L N 3.945 125.216 121.223 0.080 0.000 2.264 60 L HA 0.455 4.799 4.340 0.007 0.000 0.289 60 L C -0.364 176.469 176.870 -0.061 0.000 1.044 60 L CA -0.392 54.470 54.840 0.036 0.000 0.807 60 L CB 1.520 43.541 42.059 -0.063 0.000 1.192 60 L HN 0.639 nan 8.230 nan 0.000 0.425 61 T N 4.227 118.810 114.554 0.049 0.000 2.861 61 T HA 0.562 4.917 4.350 0.007 0.000 0.287 61 T C -0.354 174.363 174.700 0.029 0.000 1.003 61 T CA -0.510 61.614 62.100 0.040 0.000 0.977 61 T CB 1.936 70.856 68.868 0.087 0.000 0.996 61 T HN 0.299 nan 8.240 nan 0.000 0.448 62 L N 3.303 124.534 121.223 0.014 0.000 2.287 62 L HA 0.506 4.850 4.340 0.007 0.000 0.287 62 L C -0.473 176.406 176.870 0.016 0.000 1.022 62 L CA -0.881 53.966 54.840 0.011 0.000 0.814 62 L CB 1.174 43.232 42.059 -0.001 0.000 1.217 62 L HN 0.423 nan 8.230 nan 0.000 0.420 63 L N 5.059 126.288 121.223 0.010 0.000 2.295 63 L HA 0.290 4.634 4.340 0.007 0.000 0.288 63 L C -0.343 176.531 176.870 0.006 0.000 1.079 63 L CA -0.500 54.345 54.840 0.008 0.000 0.830 63 L CB 0.948 43.006 42.059 -0.001 0.000 1.200 63 L HN 0.300 nan 8.230 nan 0.000 0.438 64 V N 5.640 125.560 119.914 0.010 0.000 2.364 64 V HA 0.257 4.381 4.120 0.007 0.000 0.272 64 V C 0.367 176.465 176.094 0.007 0.000 1.036 64 V CA -0.375 61.931 62.300 0.008 0.000 0.880 64 V CB 1.487 33.318 31.823 0.012 0.000 0.991 64 V HN 0.520 nan 8.190 nan 0.000 0.460 65 L N 5.524 126.749 121.223 0.004 0.000 2.270 65 L HA 0.598 4.942 4.340 0.007 0.000 0.286 65 L C 0.251 177.123 176.870 0.004 0.000 1.059 65 L CA 0.380 55.222 54.840 0.003 0.000 0.839 65 L CB 0.964 43.023 42.059 0.000 0.000 1.221 65 L HN 0.767 nan 8.230 nan 0.000 0.431 66 T N 0.766 115.323 114.554 0.005 0.000 2.681 66 T HA 0.384 4.739 4.350 0.007 0.000 0.296 66 T C -0.002 174.701 174.700 0.005 0.000 1.157 66 T CA -0.254 61.849 62.100 0.005 0.000 1.025 66 T CB 1.823 70.695 68.868 0.006 0.000 1.441 66 T HN 0.668 nan 8.240 nan 0.000 0.504 67 E N -0.366 119.837 120.200 0.005 0.000 2.665 67 E HA 0.193 4.547 4.350 0.007 0.000 0.225 67 E C -0.310 176.293 176.600 0.006 0.000 0.922 67 E CA -0.374 56.029 56.400 0.005 0.000 1.242 67 E CB 0.731 30.434 29.700 0.004 0.000 1.197 67 E HN 0.424 nan 8.360 nan 0.000 0.581 68 E N 1.895 122.098 120.200 0.006 0.000 2.392 68 E HA 0.171 4.525 4.350 0.007 0.000 0.256 68 E C -2.136 174.469 176.600 0.008 0.000 1.145 68 E CA -1.610 54.794 56.400 0.007 0.000 0.929 68 E CB -0.187 29.517 29.700 0.007 0.000 0.998 68 E HN -0.036 nan 8.360 nan 0.000 0.442 69 P HA 0.062 nan 4.420 nan 0.000 0.271 69 P C -1.890 175.416 177.300 0.011 0.000 1.233 69 P CA -0.862 62.244 63.100 0.009 0.000 0.789 69 P CB -0.165 31.541 31.700 0.009 0.000 0.951 70 P HA -0.209 nan 4.420 nan 0.000 0.217 70 P C 1.253 178.563 177.300 0.016 0.000 1.148 70 P CA 1.419 64.528 63.100 0.016 0.000 0.834 70 P CB -0.033 31.677 31.700 0.016 0.000 0.783 71 E N -0.519 119.689 120.200 0.014 0.000 2.118 71 E HA -0.156 4.198 4.350 0.007 0.000 0.195 71 E C 2.016 178.624 176.600 0.013 0.000 0.992 71 E CA 1.436 57.844 56.400 0.014 0.000 0.804 71 E CB -0.776 28.931 29.700 0.012 0.000 0.741 71 E HN 0.197 nan 8.360 nan 0.000 0.458 72 A N 0.971 123.798 122.820 0.012 0.000 2.125 72 A HA -0.096 4.228 4.320 0.007 0.000 0.219 72 A C 2.218 179.809 177.584 0.012 0.000 1.156 72 A CA 0.611 52.654 52.037 0.011 0.000 0.671 72 A CB -0.585 18.420 19.000 0.009 0.000 0.794 72 A HN 0.176 nan 8.150 nan 0.000 0.459 73 L N -0.699 120.532 121.223 0.014 0.000 2.362 73 L HA -0.172 4.173 4.340 0.007 0.000 0.219 73 L C 2.419 179.298 176.870 0.016 0.000 1.134 73 L CA 1.364 56.213 54.840 0.015 0.000 0.807 73 L CB -0.419 41.652 42.059 0.020 0.000 0.927 73 L HN 0.515 nan 8.230 nan 0.000 0.447 74 K N 1.000 121.410 120.400 0.016 0.000 2.001 74 K HA -0.211 4.113 4.320 0.007 0.000 0.214 74 K C -0.417 176.191 176.600 0.013 0.000 1.050 74 K CA 1.900 58.197 56.287 0.016 0.000 0.934 74 K CB -0.885 31.625 32.500 0.016 0.000 0.718 74 K HN 0.133 nan 8.250 nan 0.000 0.443 75 P HA -0.194 nan 4.420 nan 0.000 0.214 75 P C 1.412 178.715 177.300 0.006 0.000 1.163 75 P CA 1.092 64.196 63.100 0.008 0.000 0.889 75 P CB -0.053 31.651 31.700 0.006 0.000 0.790 76 L N -0.415 120.811 121.223 0.006 0.000 2.046 76 L HA -0.094 4.251 4.340 0.007 0.000 0.208 76 L C 2.220 179.092 176.870 0.004 0.000 1.077 76 L CA 2.094 56.937 54.840 0.004 0.000 0.747 76 L CB -1.642 40.420 42.059 0.005 0.000 0.896 76 L HN -0.118 nan 8.230 nan 0.000 0.432 77 A N -0.651 122.174 122.820 0.008 0.000 1.908 77 A HA -0.240 4.084 4.320 0.007 0.000 0.218 77 A C 2.134 179.723 177.584 0.008 0.000 1.181 77 A CA 1.939 53.982 52.037 0.010 0.000 0.627 77 A CB -0.638 18.374 19.000 0.019 0.000 0.818 77 A HN 0.647 nan 8.150 nan 0.000 0.445 78 E N -0.774 119.432 120.200 0.010 0.000 2.106 78 E HA -0.179 4.175 4.350 0.007 0.000 0.192 78 E C 2.027 178.628 176.600 0.003 0.000 0.984 78 E CA 1.052 57.458 56.400 0.010 0.000 0.806 78 E CB -0.133 29.574 29.700 0.011 0.000 0.750 78 E HN 0.808 nan 8.360 nan 0.000 0.458 79 E N 0.724 120.924 120.200 -0.001 0.000 2.106 79 E HA -0.154 4.200 4.350 0.007 0.000 0.192 79 E C 2.040 178.631 176.600 -0.014 0.000 0.984 79 E CA 0.799 57.195 56.400 -0.006 0.000 0.806 79 E CB 0.010 29.706 29.700 -0.006 0.000 0.750 79 E HN 0.215 nan 8.360 nan 0.000 0.458 80 A N 1.306 124.118 122.820 -0.014 0.000 1.873 80 A HA -0.087 4.237 4.320 0.007 0.000 0.215 80 A C 2.406 179.971 177.584 -0.033 0.000 1.186 80 A CA 1.685 53.707 52.037 -0.025 0.000 0.616 80 A CB -0.798 18.188 19.000 -0.023 0.000 0.823 80 A HN 0.386 nan 8.150 nan 0.000 0.442 81 A N -0.253 122.555 122.820 -0.020 0.000 1.892 81 A HA -0.255 4.069 4.320 0.007 0.000 0.218 81 A C 2.067 179.639 177.584 -0.019 0.000 1.188 81 A CA 2.057 54.086 52.037 -0.013 0.000 0.631 81 A CB -0.644 18.362 19.000 0.010 0.000 0.822 81 A HN 0.693 nan 8.150 nan 0.000 0.447 82 E N -0.413 119.779 120.200 -0.015 0.000 2.051 82 E HA -0.099 4.256 4.350 0.007 0.000 0.192 82 E C 2.194 178.770 176.600 -0.040 0.000 0.991 82 E CA 1.054 57.444 56.400 -0.017 0.000 0.799 82 E CB -0.272 29.421 29.700 -0.010 0.000 0.748 82 E HN 0.530 nan 8.360 nan 0.000 0.449 83 A N 1.007 123.800 122.820 -0.045 0.000 1.877 83 A HA -0.161 4.163 4.320 0.007 0.000 0.216 83 A C 2.134 179.660 177.584 -0.096 0.000 1.186 83 A CA 1.274 53.275 52.037 -0.060 0.000 0.620 83 A CB -0.715 18.256 19.000 -0.048 0.000 0.822 83 A HN 0.377 nan 8.150 nan 0.000 0.443 84 L N 0.219 121.380 121.223 -0.105 0.000 2.093 84 L HA -0.002 4.343 4.340 0.007 0.000 0.208 84 L C 2.423 179.152 176.870 -0.236 0.000 1.085 84 L CA 2.123 56.866 54.840 -0.162 0.000 0.755 84 L CB -1.195 40.779 42.059 -0.143 0.000 0.904 84 L HN 0.331 nan 8.230 nan 0.000 0.435 85 G N -1.075 107.624 108.800 -0.169 0.000 2.440 85 G HA2 -0.260 3.704 3.960 0.007 0.000 0.218 85 G HA3 -0.260 3.704 3.960 0.007 0.000 0.218 85 G C 1.417 176.193 174.900 -0.207 0.000 1.154 85 G CA 0.797 45.788 45.100 -0.181 0.000 0.767 85 G HN 0.541 nan 8.290 nan 0.000 0.552 86 E N 0.020 120.135 120.200 -0.142 0.000 2.153 86 E HA -0.071 4.283 4.350 0.007 0.000 0.194 86 E C 2.709 179.204 176.600 -0.175 0.000 0.988 86 E CA 0.856 57.184 56.400 -0.121 0.000 0.811 86 E CB -0.087 29.564 29.700 -0.081 0.000 0.746 86 E HN 0.368 nan 8.360 nan 0.000 0.466 87 V N 1.687 121.465 119.914 -0.226 0.000 2.323 87 V HA -0.224 3.901 4.120 0.007 0.000 0.244 87 V C 2.330 178.197 176.094 -0.380 0.000 1.041 87 V CA 1.361 63.506 62.300 -0.258 0.000 1.025 87 V CB -0.446 31.228 31.823 -0.248 0.000 0.656 87 V HN 0.253 nan 8.190 nan 0.000 0.451 88 L N -0.344 120.510 121.223 -0.615 0.000 2.141 88 L HA -0.166 4.178 4.340 0.007 0.000 0.209 88 L C 2.502 178.934 176.870 -0.729 0.000 1.094 88 L CA 1.494 55.706 54.840 -1.046 0.000 0.763 88 L CB -0.728 40.106 42.059 -2.042 0.000 0.908 88 L HN 0.398 nan 8.230 nan 0.000 0.437 89 E N 0.398 120.360 120.200 -0.398 0.000 2.153 89 E HA -0.159 4.196 4.350 0.007 0.000 0.194 89 E C 2.041 178.637 176.600 -0.006 0.000 0.988 89 E CA 1.023 57.429 56.400 0.010 0.000 0.811 89 E CB -0.171 29.549 29.700 0.034 0.000 0.746 89 E HN 0.531 nan 8.360 nan 0.000 0.466 90 G N 0.360 109.102 108.800 -0.097 0.000 2.920 90 G HA2 0.069 4.033 3.960 0.007 0.000 0.208 90 G HA3 0.069 4.033 3.960 0.007 0.000 0.208 90 G C 0.483 175.333 174.900 -0.082 0.000 1.159 90 G CA -0.208 44.848 45.100 -0.074 0.000 0.784 90 G HN -0.009 nan 8.290 nan 0.000 0.535 91 L N 0.654 121.818 121.223 -0.099 0.000 2.418 91 L HA 0.289 4.633 4.340 0.007 0.000 0.265 91 L C -1.859 174.990 176.870 -0.034 0.000 1.143 91 L CA -1.862 52.919 54.840 -0.098 0.000 0.809 91 L CB 0.746 42.710 42.059 -0.159 0.000 1.124 91 L HN -0.089 nan 8.230 nan 0.000 0.456 92 P HA 0.021 nan 4.420 nan 0.000 0.267 92 P C -1.937 175.351 177.300 -0.020 0.000 1.200 92 P CA -0.874 62.203 63.100 -0.038 0.000 0.772 92 P CB 0.009 31.675 31.700 -0.057 0.000 0.855 93 P HA -0.154 nan 4.420 nan 0.000 0.223 93 P C 0.624 177.897 177.300 -0.045 0.000 1.144 93 P CA 1.346 64.430 63.100 -0.026 0.000 0.783 93 P CB 0.226 31.909 31.700 -0.028 0.000 0.771 94 E N -0.465 119.712 120.200 -0.040 0.000 2.347 94 E HA 0.003 4.357 4.350 0.007 0.000 0.196 94 E C 0.511 177.087 176.600 -0.041 0.000 1.008 94 E CA 0.307 56.687 56.400 -0.034 0.000 0.852 94 E CB -0.397 29.290 29.700 -0.022 0.000 0.783 94 E HN 0.120 nan 8.360 nan 0.000 0.505 95 V N 1.273 121.150 119.914 -0.062 0.000 2.385 95 V HA 0.461 4.585 4.120 0.007 0.000 0.269 95 V C 0.725 176.697 176.094 -0.205 0.000 1.043 95 V CA -0.464 61.779 62.300 -0.093 0.000 0.906 95 V CB 1.021 32.798 31.823 -0.077 0.000 0.995 95 V HN 0.151 nan 8.190 nan 0.000 0.467 96 G N 5.132 113.566 108.800 -0.610 0.000 2.477 96 G HA2 0.721 4.685 3.960 0.007 0.000 0.304 96 G HA3 0.721 4.685 3.960 0.007 0.000 0.304 96 G C -0.862 173.118 174.900 -1.534 0.000 1.175 96 G CA -0.428 43.917 45.100 -1.258 0.000 0.907 96 G HN 0.886 nan 8.290 nan 0.000 0.509 97 W N -0.382 119.961 121.300 -1.595 0.000 2.986 97 W HA 0.520 5.184 4.660 0.006 0.000 0.345 97 W C -2.351 174.033 176.519 -0.225 0.000 1.191 97 W CA -1.321 55.488 57.345 -0.893 0.000 1.170 97 W CB 0.722 29.942 29.460 -0.400 0.000 1.438 97 W HN 0.921 nan 8.180 nan 0.000 0.567 98 L N 0.165 121.702 121.223 0.523 0.000 2.549 98 L HA 0.779 5.123 4.340 0.007 0.000 0.259 98 L C -1.661 175.512 176.870 0.504 0.000 0.934 98 L CA -0.890 54.250 54.840 0.501 0.000 0.865 98 L CB 1.432 43.843 42.059 0.588 0.000 1.352 98 L HN 0.495 nan 8.230 nan 0.000 0.410 99 L N 2.384 123.855 121.223 0.413 0.000 2.299 99 L HA 0.511 4.855 4.340 0.007 0.000 0.268 99 L C 1.297 178.290 176.870 0.205 0.000 1.012 99 L CA -1.089 53.894 54.840 0.239 0.000 0.816 99 L CB 1.568 43.747 42.059 0.200 0.000 1.355 99 L HN 0.793 nan 8.230 nan 0.000 0.457 100 L N 0.030 121.329 121.223 0.127 0.000 2.081 100 L HA -0.219 4.125 4.340 0.007 0.000 0.212 100 L C 2.383 179.342 176.870 0.150 0.000 1.080 100 L CA 1.456 56.389 54.840 0.156 0.000 0.754 100 L CB -0.518 41.608 42.059 0.112 0.000 0.893 100 L HN 0.788 nan 8.230 nan 0.000 0.433 101 E N 0.624 120.904 120.200 0.134 0.000 2.171 101 E HA -0.260 4.095 4.350 0.007 0.000 0.197 101 E C 0.921 177.596 176.600 0.126 0.000 0.997 101 E CA 1.458 57.929 56.400 0.119 0.000 0.810 101 E CB 0.009 29.781 29.700 0.120 0.000 0.738 101 E HN 0.538 nan 8.360 nan 0.000 0.467 102 D N 0.175 120.669 120.400 0.158 0.000 2.336 102 D HA 0.021 4.665 4.640 0.007 0.000 0.229 102 D C 0.316 176.711 176.300 0.158 0.000 1.061 102 D CA 0.306 54.397 54.000 0.151 0.000 0.875 102 D CB 0.253 41.159 40.800 0.177 0.000 0.904 102 D HN 0.268 nan 8.370 nan 0.000 0.525 103 L N 1.317 122.636 121.223 0.159 0.000 2.843 103 L HA 0.230 4.574 4.340 0.007 0.000 0.234 103 L C 0.862 177.797 176.870 0.108 0.000 1.264 103 L CA -0.516 54.413 54.840 0.150 0.000 1.052 103 L CB 0.084 42.255 42.059 0.186 0.000 1.372 103 L HN -0.145 nan 8.230 nan 0.000 0.466 104 R N 2.549 123.103 120.500 0.090 0.000 2.507 104 R HA 0.307 4.651 4.340 0.007 0.000 0.341 104 R C -2.215 174.120 176.300 0.058 0.000 0.960 104 R CA -0.671 55.470 56.100 0.069 0.000 1.032 104 R CB -1.551 28.785 30.300 0.060 0.000 0.933 104 R HN 0.299 nan 8.270 nan 0.000 0.418 105 P HA 0.696 nan 4.420 nan 0.000 0.280 105 P C -0.504 176.817 177.300 0.035 0.000 1.272 105 P CA -0.573 62.553 63.100 0.044 0.000 0.819 105 P CB 1.096 32.822 31.700 0.044 0.000 1.122 106 L N 0.000 121.240 121.223 0.029 0.000 2.949 106 L HA 0.000 4.344 4.340 0.007 0.000 0.249 106 L CA 0.000 54.854 54.840 0.024 0.000 0.813 106 L CB 0.000 42.072 42.059 0.022 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502