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 2wrq_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.755 176.300 -0.909 0.000 2.045 5 D CA 0.000 53.569 54.000 -0.719 0.000 0.868 5 D CB 0.000 40.614 40.800 -0.309 0.000 0.688 6 F N 0.368 120.318 119.950 -0.000 0.000 2.661 6 F HA 0.488 5.015 4.527 -0.000 0.000 0.347 6 F C 1.915 177.716 175.800 0.002 0.000 1.086 6 F CA -1.041 56.959 58.000 0.000 0.000 1.016 6 F CB 1.249 40.250 39.000 0.001 0.000 1.368 6 F HN 0.363 nan 8.300 nan 0.000 0.505 7 E N 0.133 120.463 120.200 0.216 0.000 2.021 7 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 7 E C -0.602 176.055 176.600 0.095 0.000 0.980 7 E CA 1.023 57.489 56.400 0.112 0.000 0.803 7 E CB 0.173 29.923 29.700 0.083 0.000 0.766 7 E HN 0.538 nan 8.360 nan 0.000 0.449 8 E N -0.107 120.150 120.200 0.095 0.000 7.504 8 E HA -0.186 4.164 4.350 -0.000 0.000 0.337 8 E C -1.300 175.327 176.600 0.045 0.000 0.701 8 E CA 0.444 56.884 56.400 0.068 0.000 1.302 8 E CB -0.233 29.510 29.700 0.073 0.000 0.927 8 E HN 0.083 nan 8.360 nan 0.000 0.263 9 K N 4.967 125.389 120.400 0.036 0.000 2.550 9 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 9 K C -0.591 176.026 176.600 0.028 0.000 0.943 9 K CA -0.895 55.408 56.287 0.028 0.000 0.806 9 K CB 0.828 33.341 32.500 0.023 0.000 1.289 9 K HN 0.410 nan 8.250 nan 0.000 0.435 10 M N 5.672 125.288 119.600 0.027 0.000 2.113 10 M HA 0.267 4.747 4.480 -0.000 0.000 0.352 10 M C 0.193 176.510 176.300 0.028 0.000 1.170 10 M CA -0.037 55.283 55.300 0.034 0.000 1.053 10 M CB 0.229 32.851 32.600 0.037 0.000 1.601 10 M HN 0.650 nan 8.290 nan 0.000 0.459 11 I N 2.938 123.523 120.570 0.027 0.000 2.333 11 I HA -0.005 4.165 4.170 -0.000 0.000 0.246 11 I C 0.841 176.970 176.117 0.019 0.000 1.106 11 I CA 0.732 62.039 61.300 0.011 0.000 1.411 11 I CB -0.229 37.765 38.000 -0.011 0.000 1.082 11 I HN 0.714 nan 8.210 nan 0.000 0.420 12 L N -0.421 120.828 121.223 0.043 0.000 2.479 12 L HA 0.637 4.977 4.340 -0.000 0.000 0.255 12 L C -1.406 175.528 176.870 0.106 0.000 1.026 12 L CA -0.970 53.905 54.840 0.058 0.000 0.842 12 L CB 2.123 44.205 42.059 0.039 0.000 1.444 12 L HN -0.015 nan 8.230 nan 0.000 0.409 13 I N 2.075 122.712 120.570 0.112 0.000 2.598 13 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 13 I C -0.444 175.768 176.117 0.160 0.000 1.179 13 I CA -0.330 61.054 61.300 0.141 0.000 1.081 13 I CB 1.362 39.414 38.000 0.087 0.000 1.272 13 I HN 0.805 nan 8.210 nan 0.000 0.471 14 R N 4.476 125.097 120.500 0.201 0.000 2.668 14 R HA 0.787 5.127 4.340 -0.000 0.000 0.279 14 R C -0.565 175.855 176.300 0.200 0.000 0.976 14 R CA -0.931 55.276 56.100 0.178 0.000 0.978 14 R CB 1.985 32.374 30.300 0.149 0.000 1.133 14 R HN 0.413 nan 8.270 nan 0.000 0.484 15 R N 0.903 121.487 120.500 0.140 0.000 2.474 15 R HA 0.322 4.662 4.340 -0.000 0.000 0.295 15 R C -0.879 175.454 176.300 0.054 0.000 0.980 15 R CA -0.276 55.856 56.100 0.053 0.000 0.934 15 R CB 1.637 31.959 30.300 0.037 0.000 1.101 15 R HN 0.975 nan 8.270 nan 0.000 0.469 16 T N -0.120 114.439 114.554 0.009 0.000 2.864 16 T HA 0.888 5.238 4.350 -0.000 0.000 0.289 16 T C -0.986 173.708 174.700 -0.011 0.000 1.082 16 T CA -0.677 61.437 62.100 0.023 0.000 1.009 16 T CB 1.983 70.868 68.868 0.027 0.000 1.234 16 T HN 0.693 nan 8.240 nan 0.000 0.526 17 A N 0.819 123.601 122.820 -0.065 0.000 2.599 17 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 17 A C -1.054 176.442 177.584 -0.148 0.000 1.101 17 A CA -1.307 50.619 52.037 -0.185 0.000 0.674 17 A CB 1.493 20.291 19.000 -0.335 0.000 1.277 17 A HN 1.228 nan 8.150 nan 0.000 0.419 18 R N 0.295 120.683 120.500 -0.188 0.000 2.795 18 R HA 0.827 5.167 4.340 -0.000 0.000 0.275 18 R C -1.168 175.040 176.300 -0.153 0.000 0.981 18 R CA -0.912 55.111 56.100 -0.129 0.000 0.917 18 R CB 1.204 31.447 30.300 -0.094 0.000 1.202 18 R HN 0.552 nan 8.270 nan 0.000 0.469 19 M N 1.364 120.900 119.600 -0.107 0.000 2.528 19 M HA 0.424 4.904 4.480 -0.000 0.000 0.318 19 M C -0.424 175.831 176.300 -0.076 0.000 1.195 19 M CA -0.402 54.839 55.300 -0.099 0.000 1.000 19 M CB 1.409 33.964 32.600 -0.074 0.000 1.615 19 M HN 0.723 nan 8.290 nan 0.000 0.469 20 Q N 0.895 120.654 119.800 -0.068 0.000 2.795 20 Q HA 0.264 4.604 4.340 -0.000 0.000 0.225 20 Q C -1.558 174.416 176.000 -0.042 0.000 0.967 20 Q CA -0.243 55.531 55.803 -0.049 0.000 1.105 20 Q CB 1.316 30.025 28.738 -0.049 0.000 1.759 20 Q HN 0.922 nan 8.270 nan 0.000 0.514 21 A N 2.000 124.802 122.820 -0.030 0.000 2.705 21 A HA 0.282 4.602 4.320 -0.000 0.000 0.295 21 A C 1.068 178.639 177.584 -0.021 0.000 1.518 21 A CA 1.834 53.857 52.037 -0.023 0.000 1.127 21 A CB -1.525 17.465 19.000 -0.017 0.000 0.894 21 A HN 1.404 nan 8.150 nan 0.000 0.558 22 G N 0.005 108.790 108.800 -0.025 0.000 3.216 22 G HA2 0.526 4.486 3.960 -0.000 0.000 0.221 22 G HA3 0.526 4.486 3.960 -0.000 0.000 0.221 22 G C 1.003 175.887 174.900 -0.027 0.000 0.949 22 G CA 0.699 45.788 45.100 -0.019 0.000 0.952 22 G HN 2.763 nan 8.290 nan 0.000 0.657 23 G N 0.051 108.826 108.800 -0.042 0.000 2.685 23 G HA2 0.272 4.232 3.960 -0.000 0.000 0.387 23 G HA3 0.272 4.232 3.960 -0.000 0.000 0.387 23 G C 0.010 174.838 174.900 -0.120 0.000 1.324 23 G CA 0.128 45.192 45.100 -0.060 0.000 0.878 23 G HN 1.382 nan 8.290 nan 0.000 0.527 24 R N -0.441 119.941 120.500 -0.198 0.000 2.531 24 R HA 0.779 5.119 4.340 -0.000 0.000 0.273 24 R C -0.072 175.903 176.300 -0.541 0.000 1.070 24 R CA -0.520 55.346 56.100 -0.389 0.000 1.112 24 R CB 0.996 30.980 30.300 -0.527 0.000 1.049 24 R HN 0.622 nan 8.270 nan 0.000 0.508 25 R N 1.445 121.605 120.500 -0.567 0.000 2.575 25 R HA 0.351 4.691 4.340 -0.000 0.000 0.293 25 R C -0.748 175.231 176.300 -0.535 0.000 0.983 25 R CA -0.564 55.300 56.100 -0.394 0.000 0.887 25 R CB 1.282 31.500 30.300 -0.138 0.000 1.184 25 R HN 0.457 nan 8.270 nan 0.000 0.445 26 F N 0.909 120.784 119.950 -0.125 0.000 2.364 26 F HA 0.626 5.153 4.527 -0.000 0.000 0.242 26 F C 0.696 176.317 175.800 -0.298 0.000 0.885 26 F CA -0.708 57.155 58.000 -0.229 0.000 1.095 26 F CB 0.298 39.103 39.000 -0.326 0.000 2.077 26 F HN 0.275 nan 8.300 nan 0.000 0.628 27 R N -1.274 119.025 120.500 -0.335 0.000 3.529 27 R HA 0.311 4.651 4.340 -0.000 0.000 0.278 27 R C -2.525 173.380 176.300 -0.660 0.000 0.963 27 R CA -0.721 55.135 56.100 -0.408 0.000 0.863 27 R CB 0.268 30.503 30.300 -0.109 0.000 1.335 27 R HN 0.396 nan 8.270 nan 0.000 0.543 28 F N -0.165 119.819 119.950 0.056 0.000 2.576 28 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 28 F C 0.734 176.530 175.800 -0.006 0.000 1.078 28 F CA -0.643 57.382 58.000 0.041 0.000 0.921 28 F CB 2.449 41.462 39.000 0.022 0.000 1.232 28 F HN 0.529 nan 8.300 nan 0.000 0.459 29 G N 0.394 109.327 108.800 0.222 0.000 2.416 29 G HA2 0.698 4.658 3.960 -0.000 0.000 0.329 29 G HA3 0.698 4.658 3.960 -0.000 0.000 0.329 29 G C -1.707 173.267 174.900 0.124 0.000 1.173 29 G CA -0.985 44.157 45.100 0.069 0.000 0.929 29 G HN 0.918 nan 8.290 nan 0.000 0.475 30 A N 2.911 125.633 122.820 -0.164 0.000 2.446 30 A HA 0.573 4.893 4.320 -0.000 0.000 0.282 30 A C -0.939 176.772 177.584 0.213 0.000 1.102 30 A CA -0.517 51.565 52.037 0.075 0.000 0.737 30 A CB 1.296 20.303 19.000 0.011 0.000 1.212 30 A HN 0.818 nan 8.150 nan 0.000 0.434 31 L N 4.884 126.381 121.223 0.456 0.000 2.262 31 L HA 0.684 5.024 4.340 -0.000 0.000 0.288 31 L C -1.280 175.686 176.870 0.159 0.000 1.035 31 L CA -0.062 55.018 54.840 0.400 0.000 0.820 31 L CB 0.812 42.980 42.059 0.181 0.000 1.204 31 L HN 0.422 nan 8.230 nan 0.000 0.424 32 V N 5.540 125.532 119.914 0.131 0.000 2.715 32 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 32 V C -0.153 175.974 176.094 0.056 0.000 1.054 32 V CA -0.733 61.615 62.300 0.079 0.000 0.928 32 V CB 2.523 34.392 31.823 0.076 0.000 1.007 32 V HN 0.518 nan 8.190 nan 0.000 0.437 33 V N 3.495 123.428 119.914 0.031 0.000 2.604 33 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 33 V C -0.703 175.393 176.094 0.003 0.000 1.043 33 V CA -0.498 61.808 62.300 0.009 0.000 0.888 33 V CB 2.119 33.942 31.823 -0.000 0.000 0.995 33 V HN 0.636 nan 8.190 nan 0.000 0.429 34 V N 4.350 124.243 119.914 -0.035 0.000 2.760 34 V HA 1.042 5.162 4.120 -0.000 0.000 0.309 34 V C -0.094 175.916 176.094 -0.139 0.000 1.077 34 V CA 0.555 62.828 62.300 -0.045 0.000 0.910 34 V CB 1.853 33.644 31.823 -0.052 0.000 1.008 34 V HN 1.105 nan 8.190 nan 0.000 0.424 35 G N 3.650 112.433 108.800 -0.029 0.000 2.601 35 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 35 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 35 G C -0.878 174.178 174.900 0.260 0.000 1.456 35 G CA 0.160 45.244 45.100 -0.026 0.000 0.804 35 G HN 0.802 nan 8.290 nan 0.000 0.499 36 D N -0.859 119.728 120.400 0.311 0.000 2.395 36 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 36 D C 0.924 177.304 176.300 0.132 0.000 1.146 36 D CA -0.749 53.434 54.000 0.305 0.000 0.830 36 D CB -0.072 40.939 40.800 0.352 0.000 0.958 36 D HN 0.533 nan 8.370 nan 0.000 0.501 37 R N -0.168 120.387 120.500 0.091 0.000 3.358 37 R HA -0.178 4.162 4.340 -0.000 0.000 0.248 37 R C -0.406 175.920 176.300 0.044 0.000 0.981 37 R CA 0.682 56.813 56.100 0.051 0.000 0.662 37 R CB -1.190 29.135 30.300 0.043 0.000 1.037 37 R HN 0.278 nan 8.270 nan 0.000 0.460 38 Q N -0.999 118.831 119.800 0.050 0.000 2.925 38 Q HA 0.147 4.487 4.340 -0.000 0.000 0.276 38 Q C 0.532 176.552 176.000 0.034 0.000 0.711 38 Q CA 0.593 56.420 55.803 0.040 0.000 1.021 38 Q CB 1.172 29.939 28.738 0.047 0.000 1.494 38 Q HN 0.503 nan 8.270 nan 0.000 0.367 39 G N 1.785 110.596 108.800 0.018 0.000 2.162 39 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 39 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 39 G C 0.104 175.003 174.900 -0.001 0.000 0.976 39 G CA 0.196 45.299 45.100 0.006 0.000 0.655 39 G HN 0.271 nan 8.290 nan 0.000 0.533 40 R N -0.583 119.918 120.500 0.001 0.000 2.531 40 R HA 0.579 4.919 4.340 -0.000 0.000 0.293 40 R C -0.388 175.855 176.300 -0.095 0.000 1.124 40 R CA -0.173 55.906 56.100 -0.034 0.000 0.945 40 R CB 2.270 32.566 30.300 -0.007 0.000 1.195 40 R HN 0.811 nan 8.270 nan 0.000 0.433 41 V N -1.144 118.702 119.914 -0.115 0.000 3.158 41 V HA 1.024 5.144 4.120 -0.000 0.000 0.311 41 V C -0.368 175.635 176.094 -0.151 0.000 1.181 41 V CA -0.669 61.541 62.300 -0.150 0.000 1.054 41 V CB 2.241 34.016 31.823 -0.080 0.000 1.085 41 V HN 0.741 nan 8.190 nan 0.000 0.446 42 G N 0.355 109.066 108.800 -0.148 0.000 2.725 42 G HA2 0.719 4.679 3.960 -0.000 0.000 0.288 42 G HA3 0.719 4.679 3.960 -0.000 0.000 0.288 42 G C -2.218 172.664 174.900 -0.029 0.000 1.399 42 G CA -0.805 44.235 45.100 -0.100 0.000 0.859 42 G HN 1.138 nan 8.290 nan 0.000 0.479 43 L N 0.706 121.949 121.223 0.033 0.000 2.528 43 L HA 0.778 5.118 4.340 -0.000 0.000 0.267 43 L C -0.095 176.888 176.870 0.188 0.000 0.961 43 L CA -0.711 54.194 54.840 0.108 0.000 0.866 43 L CB 1.402 43.557 42.059 0.160 0.000 1.248 43 L HN 0.924 nan 8.230 nan 0.000 0.404 44 G N 3.542 112.455 108.800 0.188 0.000 2.702 44 G HA2 0.435 4.395 3.960 -0.000 0.000 0.295 44 G HA3 0.435 4.395 3.960 -0.000 0.000 0.295 44 G C -1.758 173.309 174.900 0.278 0.000 1.446 44 G CA -0.403 44.855 45.100 0.262 0.000 0.983 44 G HN 0.355 nan 8.290 nan 0.000 0.520 45 F N 3.766 123.788 119.950 0.121 0.000 2.350 45 F HA 0.647 5.174 4.527 -0.000 0.000 0.365 45 F C 0.534 176.391 175.800 0.095 0.000 1.122 45 F CA -1.306 56.734 58.000 0.068 0.000 1.139 45 F CB 1.099 40.106 39.000 0.011 0.000 1.220 45 F HN 0.467 nan 8.300 nan 0.000 0.499 46 G N 5.039 113.610 108.800 -0.382 0.000 2.343 46 G HA2 0.547 4.507 3.960 -0.000 0.000 0.319 46 G HA3 0.547 4.507 3.960 -0.000 0.000 0.319 46 G C -1.325 173.307 174.900 -0.446 0.000 1.126 46 G CA -0.771 44.163 45.100 -0.275 0.000 0.889 46 G HN 0.458 nan 8.290 nan 0.000 0.457 47 K N 0.389 120.615 120.400 -0.289 0.000 2.292 47 K HA 0.832 5.152 4.320 -0.000 0.000 0.257 47 K C -0.181 176.416 176.600 -0.006 0.000 0.940 47 K CA -0.365 55.821 56.287 -0.169 0.000 0.811 47 K CB 2.251 34.659 32.500 -0.154 0.000 1.120 47 K HN 0.808 nan 8.250 nan 0.000 0.428 48 A N 2.719 125.588 122.820 0.081 0.000 2.608 48 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 48 A C -2.472 175.256 177.584 0.240 0.000 1.066 48 A CA -1.288 50.822 52.037 0.121 0.000 0.676 48 A CB 0.970 20.025 19.000 0.092 0.000 1.277 48 A HN 0.442 nan 8.150 nan 0.000 0.413 49 P HA 0.028 nan 4.420 nan 0.000 0.236 49 P C -0.026 177.556 177.300 0.470 0.000 1.172 49 P CA 1.508 64.756 63.100 0.247 0.000 0.759 49 P CB 0.356 32.144 31.700 0.147 0.000 0.843 50 E N -2.258 118.168 120.200 0.378 0.000 2.367 50 E HA 0.223 4.573 4.350 -0.000 0.000 0.273 50 E C 0.652 177.095 176.600 -0.262 0.000 0.903 50 E CA -0.632 55.794 56.400 0.045 0.000 0.764 50 E CB 1.219 30.907 29.700 -0.021 0.000 1.252 50 E HN -0.365 nan 8.360 nan 0.000 0.446 51 V N 2.549 121.969 119.914 -0.823 0.000 2.273 51 V HA 0.028 4.148 4.120 -0.000 0.000 0.242 51 V C -1.313 174.627 176.094 -0.256 0.000 1.035 51 V CA 1.080 63.020 62.300 -0.600 0.000 1.013 51 V CB -1.486 29.917 31.823 -0.700 0.000 0.652 51 V HN 0.592 nan 8.190 nan 0.000 0.452 52 P HA -0.205 nan 4.420 nan 0.000 0.217 52 P C 1.991 179.241 177.300 -0.083 0.000 1.158 52 P CA 1.686 64.712 63.100 -0.123 0.000 0.887 52 P CB -0.005 31.629 31.700 -0.111 0.000 0.792 53 L N -1.191 119.984 121.223 -0.080 0.000 1.937 53 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 53 L C 2.419 179.275 176.870 -0.023 0.000 1.077 53 L CA 1.856 56.672 54.840 -0.039 0.000 0.758 53 L CB -1.235 40.813 42.059 -0.018 0.000 0.888 53 L HN -0.074 nan 8.230 nan 0.000 0.433 54 A N -0.637 122.174 122.820 -0.014 0.000 1.916 54 A HA -0.331 3.989 4.320 -0.000 0.000 0.224 54 A C 2.229 179.809 177.584 -0.007 0.000 1.366 54 A CA 2.854 54.889 52.037 -0.002 0.000 0.692 54 A CB -1.461 17.552 19.000 0.021 0.000 0.841 54 A HN 0.355 nan 8.150 nan 0.000 0.480 55 V N -0.178 119.727 119.914 -0.015 0.000 2.427 55 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 55 V C 2.770 178.873 176.094 0.015 0.000 1.051 55 V CA 2.232 64.535 62.300 0.004 0.000 1.048 55 V CB -0.520 31.300 31.823 -0.005 0.000 0.666 55 V HN 0.711 nan 8.190 nan 0.000 0.456 56 Q N 0.358 120.157 119.800 -0.001 0.000 2.079 56 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 56 Q C 2.321 178.331 176.000 0.017 0.000 0.974 56 Q CA 1.877 57.682 55.803 0.003 0.000 0.840 56 Q CB -0.185 28.544 28.738 -0.016 0.000 0.898 56 Q HN 0.606 nan 8.270 nan 0.000 0.430 57 K N -0.347 120.065 120.400 0.020 0.000 2.025 57 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 57 K C 2.033 178.697 176.600 0.108 0.000 1.049 57 K CA 1.085 57.397 56.287 0.041 0.000 0.933 57 K CB -0.158 32.388 32.500 0.076 0.000 0.714 57 K HN 0.176 nan 8.250 nan 0.000 0.438 58 A N 1.051 123.949 122.820 0.130 0.000 1.903 58 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 58 A C 2.340 180.015 177.584 0.152 0.000 1.191 58 A CA 2.265 54.415 52.037 0.188 0.000 0.638 58 A CB -1.586 17.477 19.000 0.105 0.000 0.823 58 A HN 0.575 nan 8.150 nan 0.000 0.451 59 G N -2.159 106.695 108.800 0.090 0.000 2.532 59 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 59 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 59 G C 1.349 176.289 174.900 0.067 0.000 1.102 59 G CA 1.466 46.609 45.100 0.072 0.000 0.742 59 G HN 0.599 nan 8.290 nan 0.000 0.577 60 Y N 0.616 120.831 120.300 -0.142 0.000 2.228 60 Y HA 0.029 4.579 4.550 -0.000 0.000 0.267 60 Y C 2.716 178.476 175.900 -0.233 0.000 1.072 60 Y CA 0.852 58.785 58.100 -0.279 0.000 1.068 60 Y CB -0.927 37.196 38.460 -0.561 0.000 1.015 60 Y HN 0.232 nan 8.280 nan 0.000 0.474 61 Y N 0.616 120.858 120.300 -0.096 0.000 2.219 61 Y HA -0.296 4.254 4.550 -0.000 0.000 0.283 61 Y C 2.687 178.509 175.900 -0.130 0.000 1.191 61 Y CA 1.192 59.194 58.100 -0.163 0.000 1.199 61 Y CB -1.652 36.808 38.460 -0.001 0.000 0.972 61 Y HN 0.275 nan 8.280 nan 0.000 0.527 62 A N 0.996 123.856 122.820 0.067 0.000 1.894 62 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 62 A C 1.693 179.221 177.584 -0.093 0.000 1.237 62 A CA 1.886 53.930 52.037 0.012 0.000 0.660 62 A CB -0.870 18.136 19.000 0.010 0.000 0.835 62 A HN 0.490 nan 8.150 nan 0.000 0.461 63 R N -0.630 119.778 120.500 -0.152 0.000 4.113 63 R HA 0.322 4.662 4.340 -0.000 0.000 0.179 63 R C 0.766 176.937 176.300 -0.214 0.000 1.781 63 R CA 0.564 56.546 56.100 -0.196 0.000 1.402 63 R CB -0.167 30.051 30.300 -0.136 0.000 1.375 63 R HN 0.663 nan 8.270 nan 0.000 0.786 64 R N -0.094 120.316 120.500 -0.151 0.000 5.143 64 R HA -0.021 4.319 4.340 -0.000 0.000 0.092 64 R C -0.496 175.759 176.300 -0.075 0.000 0.729 64 R CA -0.570 55.463 56.100 -0.112 0.000 0.681 64 R CB -0.198 30.048 30.300 -0.089 0.000 0.936 64 R HN 0.212 nan 8.270 nan 0.000 0.369 65 N N 1.865 120.539 118.700 -0.043 0.000 2.429 65 N HA 0.057 4.797 4.740 -0.000 0.000 0.298 65 N C -0.951 174.524 175.510 -0.058 0.000 1.256 65 N CA 0.674 53.696 53.050 -0.047 0.000 1.090 65 N CB -0.091 38.372 38.487 -0.040 0.000 1.477 65 N HN 0.180 nan 8.380 nan 0.000 0.491 66 M N 0.575 120.130 119.600 -0.073 0.000 2.755 66 M HA 0.612 5.092 4.480 -0.000 0.000 0.298 66 M C -0.878 175.382 176.300 -0.067 0.000 1.251 66 M CA -1.153 54.094 55.300 -0.089 0.000 0.817 66 M CB 2.074 34.593 32.600 -0.136 0.000 1.760 66 M HN -0.028 nan 8.290 nan 0.000 0.473 67 V N 0.321 120.197 119.914 -0.064 0.000 3.225 67 V HA 0.330 4.450 4.120 -0.000 0.000 0.293 67 V C -1.763 174.310 176.094 -0.035 0.000 1.405 67 V CA -0.738 61.535 62.300 -0.045 0.000 1.038 67 V CB 2.607 34.406 31.823 -0.041 0.000 1.123 67 V HN 0.925 nan 8.190 nan 0.000 0.447 68 E N 3.213 123.398 120.200 -0.025 0.000 2.366 68 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 68 E C -0.956 175.631 176.600 -0.023 0.000 1.015 68 E CA -0.217 56.172 56.400 -0.018 0.000 0.906 68 E CB 1.263 30.956 29.700 -0.011 0.000 0.979 68 E HN 0.426 nan 8.360 nan 0.000 0.443 69 V N 6.339 126.240 119.914 -0.021 0.000 2.235 69 V HA 0.230 4.350 4.120 -0.000 0.000 0.266 69 V C -1.981 174.097 176.094 -0.026 0.000 1.055 69 V CA -1.774 60.509 62.300 -0.028 0.000 0.844 69 V CB 0.665 32.471 31.823 -0.027 0.000 1.097 69 V HN 0.792 nan 8.190 nan 0.000 0.453 70 P HA 0.071 nan 4.420 nan 0.000 0.258 70 P C -0.131 177.149 177.300 -0.034 0.000 1.214 70 P CA 0.420 63.504 63.100 -0.027 0.000 0.872 70 P CB 0.602 32.285 31.700 -0.028 0.000 0.890 71 L N 3.331 124.541 121.223 -0.021 0.000 2.488 71 L HA 0.373 4.713 4.340 -0.000 0.000 0.249 71 L C 1.082 177.943 176.870 -0.015 0.000 1.151 71 L CA -0.500 54.328 54.840 -0.020 0.000 0.806 71 L CB 0.220 42.272 42.059 -0.010 0.000 1.261 71 L HN 0.312 nan 8.230 nan 0.000 0.484 72 Q N 0.997 120.790 119.800 -0.012 0.000 3.793 72 Q HA 0.128 4.468 4.340 -0.000 0.000 0.167 72 Q C -1.023 174.975 176.000 -0.004 0.000 0.828 72 Q CA -0.215 55.584 55.803 -0.006 0.000 0.847 72 Q CB 0.734 29.469 28.738 -0.005 0.000 1.498 72 Q HN 0.748 nan 8.270 nan 0.000 0.471 73 N N 0.707 119.406 118.700 -0.002 0.000 2.816 73 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 73 N C 0.366 175.875 175.510 -0.002 0.000 1.100 73 N CA 0.473 53.523 53.050 -0.001 0.000 0.687 73 N CB -0.476 38.011 38.487 0.001 0.000 1.003 73 N HN 1.001 nan 8.380 nan 0.000 0.554 74 G N -0.931 107.868 108.800 -0.003 0.000 2.221 74 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 74 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 74 G C 0.039 174.935 174.900 -0.007 0.000 1.041 74 G CA 1.398 46.495 45.100 -0.004 0.000 0.807 74 G HN 0.674 nan 8.290 nan 0.000 0.502 75 T N -1.780 112.767 114.554 -0.012 0.000 2.584 75 T HA 0.694 5.044 4.350 -0.000 0.000 0.273 75 T C 0.019 174.701 174.700 -0.030 0.000 0.978 75 T CA 0.094 62.184 62.100 -0.016 0.000 1.159 75 T CB 1.256 70.117 68.868 -0.011 0.000 1.556 75 T HN 0.869 nan 8.240 nan 0.000 0.472 76 I N 2.392 122.940 120.570 -0.037 0.000 2.664 76 I HA 0.526 4.696 4.170 -0.000 0.000 0.308 76 I C -1.559 174.518 176.117 -0.067 0.000 0.984 76 I CA -2.799 58.460 61.300 -0.069 0.000 1.213 76 I CB 2.658 40.615 38.000 -0.073 0.000 1.379 76 I HN 0.483 nan 8.210 nan 0.000 0.501 77 P HA 0.084 nan 4.420 nan 0.000 0.245 77 P C -1.061 176.251 177.300 0.019 0.000 1.199 77 P CA 0.743 63.803 63.100 -0.066 0.000 0.807 77 P CB 0.197 31.844 31.700 -0.089 0.000 1.002 78 H N -2.381 116.690 119.070 0.002 0.000 3.141 78 H HA 0.185 4.741 4.556 -0.000 0.000 0.309 78 H C -0.857 174.472 175.328 0.002 0.000 1.083 78 H CA -1.204 54.845 56.048 0.002 0.000 1.466 78 H CB -0.631 29.132 29.762 0.002 0.000 2.095 78 H HN -0.099 nan 8.280 nan 0.000 0.467 79 E N 4.382 124.680 120.200 0.164 0.000 2.765 79 E HA 0.158 4.508 4.350 -0.000 0.000 0.256 79 E C -0.076 176.622 176.600 0.163 0.000 0.935 79 E CA 0.738 57.205 56.400 0.112 0.000 0.954 79 E CB 0.577 30.323 29.700 0.076 0.000 0.908 79 E HN 0.651 nan 8.360 nan 0.000 0.500 80 I N -1.555 119.077 120.570 0.103 0.000 2.994 80 I HA 0.509 4.679 4.170 -0.000 0.000 0.306 80 I C -1.089 175.061 176.117 0.056 0.000 1.195 80 I CA -1.206 60.155 61.300 0.102 0.000 1.001 80 I CB 2.515 40.589 38.000 0.123 0.000 1.244 80 I HN 0.383 nan 8.210 nan 0.000 0.437 81 E N 3.243 123.473 120.200 0.051 0.000 2.222 81 E HA 0.701 5.051 4.350 -0.000 0.000 0.267 81 E C -1.547 175.078 176.600 0.042 0.000 0.884 81 E CA -1.036 55.387 56.400 0.039 0.000 0.764 81 E CB 3.311 33.031 29.700 0.033 0.000 1.169 81 E HN 0.452 nan 8.360 nan 0.000 0.413 82 V N 3.201 123.140 119.914 0.043 0.000 2.577 82 V HA 0.127 4.247 4.120 -0.000 0.000 0.294 82 V C -0.983 175.154 176.094 0.072 0.000 1.052 82 V CA -0.609 61.723 62.300 0.053 0.000 0.891 82 V CB 1.870 33.720 31.823 0.045 0.000 1.017 82 V HN 0.616 nan 8.190 nan 0.000 0.436 83 E N 4.292 124.544 120.200 0.087 0.000 2.242 83 E HA 0.365 4.715 4.350 -0.000 0.000 0.275 83 E C -0.954 175.770 176.600 0.206 0.000 1.002 83 E CA -0.689 55.781 56.400 0.116 0.000 0.841 83 E CB 1.962 31.707 29.700 0.075 0.000 1.109 83 E HN 0.480 nan 8.360 nan 0.000 0.394 84 F N 1.972 121.933 119.950 0.018 0.000 2.753 84 F HA 0.286 4.813 4.527 -0.000 0.000 0.314 84 F C 1.162 176.970 175.800 0.013 0.000 1.215 84 F CA -0.418 57.595 58.000 0.022 0.000 1.243 84 F CB -0.328 38.699 39.000 0.044 0.000 1.400 84 F HN 0.785 nan 8.300 nan 0.000 0.548 85 G N 1.337 110.139 108.800 0.003 0.000 3.019 85 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.231 85 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.231 85 G C 1.336 176.220 174.900 -0.026 0.000 1.225 85 G CA 0.789 45.853 45.100 -0.060 0.000 0.845 85 G HN 0.852 nan 8.290 nan 0.000 0.527 86 A N -0.129 122.685 122.820 -0.011 0.000 1.972 86 A HA 0.682 5.002 4.320 -0.000 0.000 0.219 86 A C 1.584 179.195 177.584 0.044 0.000 1.467 86 A CA 1.811 53.855 52.037 0.011 0.000 0.631 86 A CB -0.344 18.663 19.000 0.011 0.000 1.143 86 A HN 0.999 nan 8.150 nan 0.000 0.502 87 S N 0.061 115.811 115.700 0.084 0.000 2.562 87 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 87 S C -0.209 174.440 174.600 0.082 0.000 1.281 87 S CA -0.435 57.809 58.200 0.074 0.000 1.045 87 S CB 0.901 64.143 63.200 0.070 0.000 0.962 87 S HN 0.423 nan 8.310 nan 0.000 0.503 88 K N 3.198 123.630 120.400 0.053 0.000 2.323 88 K HA 0.562 4.882 4.320 -0.000 0.000 0.259 88 K C -1.094 175.526 176.600 0.034 0.000 0.947 88 K CA -0.520 55.795 56.287 0.047 0.000 0.819 88 K CB 0.915 33.436 32.500 0.035 0.000 1.109 88 K HN 0.651 nan 8.250 nan 0.000 0.429 89 I N 3.683 124.273 120.570 0.032 0.000 2.648 89 I HA 0.445 4.615 4.170 -0.000 0.000 0.304 89 I C -1.387 174.742 176.117 0.019 0.000 1.009 89 I CA -1.027 60.285 61.300 0.020 0.000 1.114 89 I CB 1.898 39.905 38.000 0.011 0.000 1.293 89 I HN 0.370 nan 8.210 nan 0.000 0.449 90 V N 7.235 127.157 119.914 0.014 0.000 2.443 90 V HA 0.403 4.523 4.120 -0.000 0.000 0.293 90 V C -0.585 175.516 176.094 0.012 0.000 1.021 90 V CA -0.541 61.769 62.300 0.016 0.000 0.848 90 V CB 1.399 33.231 31.823 0.016 0.000 0.998 90 V HN 0.429 nan 8.190 nan 0.000 0.424 91 L N 4.565 125.796 121.223 0.013 0.000 2.334 91 L HA 0.753 5.093 4.340 -0.000 0.000 0.272 91 L C -0.171 176.708 176.870 0.014 0.000 1.020 91 L CA -0.212 54.631 54.840 0.005 0.000 0.812 91 L CB 1.600 43.654 42.059 -0.008 0.000 1.264 91 L HN 0.652 nan 8.230 nan 0.000 0.439 92 K N 1.789 122.193 120.400 0.008 0.000 2.578 92 K HA 0.502 4.822 4.320 -0.000 0.000 0.269 92 K C -2.778 173.828 176.600 0.009 0.000 0.941 92 K CA -1.497 54.800 56.287 0.017 0.000 0.847 92 K CB 2.299 34.810 32.500 0.018 0.000 1.397 92 K HN 0.195 nan 8.250 nan 0.000 0.422 93 P HA 0.083 nan 4.420 nan 0.000 0.272 93 P C -1.618 175.687 177.300 0.007 0.000 1.243 93 P CA -0.028 63.079 63.100 0.011 0.000 0.803 93 P CB 0.484 32.197 31.700 0.022 0.000 0.974 94 A N 0.025 122.848 122.820 0.005 0.000 2.549 94 A HA 0.582 4.902 4.320 -0.000 0.000 0.306 94 A C -0.626 176.960 177.584 0.003 0.000 1.053 94 A CA -0.279 51.760 52.037 0.004 0.000 0.892 94 A CB 0.189 19.190 19.000 0.002 0.000 1.329 94 A HN 0.512 nan 8.150 nan 0.000 0.388 95 A N 3.434 126.257 122.820 0.004 0.000 2.406 95 A HA 0.718 5.038 4.320 -0.000 0.000 0.243 95 A C -2.164 175.421 177.584 0.003 0.000 1.082 95 A CA -0.951 51.089 52.037 0.004 0.000 0.786 95 A CB -0.667 18.335 19.000 0.004 0.000 1.029 95 A HN 0.576 nan 8.150 nan 0.000 0.495 96 P HA 0.248 nan 4.420 nan 0.000 0.269 96 P C 0.730 178.032 177.300 0.002 0.000 1.211 96 P CA 1.766 64.868 63.100 0.002 0.000 0.781 96 P CB 0.279 31.980 31.700 0.002 0.000 0.877 97 G N -0.142 108.659 108.800 0.002 0.000 2.248 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.263 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.263 97 G C 0.501 175.402 174.900 0.002 0.000 1.082 97 G CA 0.419 45.520 45.100 0.002 0.000 0.863 97 G HN 0.556 nan 8.290 nan 0.000 0.495 98 T N -1.608 112.947 114.554 0.002 0.000 3.467 98 T HA 0.599 4.949 4.350 -0.000 0.000 0.258 98 T C 1.469 176.169 174.700 0.001 0.000 0.999 98 T CA 1.879 63.980 62.100 0.001 0.000 1.148 98 T CB 0.240 69.109 68.868 0.002 0.000 1.186 98 T HN 2.258 nan 8.240 nan 0.000 0.401 99 G N 1.107 109.908 108.800 0.001 0.000 2.526 99 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.250 99 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.250 99 G C -0.513 174.387 174.900 -0.001 0.000 1.289 99 G CA -0.457 44.643 45.100 0.000 0.000 0.947 99 G HN 1.203 nan 8.290 nan 0.000 0.517 100 V N -1.720 118.194 119.914 -0.001 0.000 2.716 100 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 100 V C 0.340 176.433 176.094 -0.001 0.000 1.053 100 V CA -1.059 61.240 62.300 -0.002 0.000 0.984 100 V CB 1.610 33.431 31.823 -0.003 0.000 1.021 100 V HN 1.130 nan 8.190 nan 0.000 0.467 101 I N 3.451 124.020 120.570 -0.002 0.000 2.503 101 I HA 0.892 5.062 4.170 -0.000 0.000 0.282 101 I C 0.101 176.216 176.117 -0.002 0.000 1.059 101 I CA -0.131 61.169 61.300 -0.001 0.000 1.081 101 I CB 0.445 38.445 38.000 0.000 0.000 1.210 101 I HN 1.188 nan 8.210 nan 0.000 0.450 102 A N 3.953 126.771 122.820 -0.003 0.000 2.483 102 A HA 0.883 5.203 4.320 -0.000 0.000 0.306 102 A C -0.119 177.462 177.584 -0.004 0.000 1.137 102 A CA -0.089 51.946 52.037 -0.004 0.000 0.626 102 A CB 0.708 19.704 19.000 -0.006 0.000 1.352 102 A HN 0.673 nan 8.150 nan 0.000 0.508 103 G N -1.442 107.354 108.800 -0.007 0.000 2.504 103 G HA2 0.567 4.527 3.960 -0.000 0.000 0.257 103 G HA3 0.567 4.527 3.960 -0.000 0.000 0.257 103 G C 0.792 175.687 174.900 -0.008 0.000 1.451 103 G CA 0.501 45.596 45.100 -0.007 0.000 1.059 103 G HN 1.862 nan 8.290 nan 0.000 0.550 104 A N -1.654 121.161 122.820 -0.009 0.000 2.387 104 A HA 0.491 4.811 4.320 -0.000 0.000 0.234 104 A C 1.585 179.162 177.584 -0.012 0.000 1.253 104 A CA 0.250 52.282 52.037 -0.008 0.000 0.894 104 A CB 0.243 19.240 19.000 -0.004 0.000 0.963 104 A HN 0.335 nan 8.150 nan 0.000 0.508 105 V N 0.482 120.384 119.914 -0.019 0.000 2.788 105 V HA 0.037 4.157 4.120 -0.000 0.000 0.241 105 V C -0.609 175.467 176.094 -0.030 0.000 1.083 105 V CA 1.313 63.594 62.300 -0.030 0.000 1.103 105 V CB -0.147 31.650 31.823 -0.043 0.000 0.800 105 V HN 0.403 nan 8.190 nan 0.000 0.476 106 P HA -0.092 nan 4.420 nan 0.000 0.226 106 P C 1.531 178.822 177.300 -0.015 0.000 1.161 106 P CA 1.043 64.130 63.100 -0.021 0.000 0.804 106 P CB 0.169 31.859 31.700 -0.017 0.000 0.829 107 R N 0.987 121.479 120.500 -0.012 0.000 2.073 107 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 107 R C 2.153 178.449 176.300 -0.006 0.000 1.120 107 R CA 1.363 57.459 56.100 -0.007 0.000 0.967 107 R CB -1.064 29.233 30.300 -0.005 0.000 0.862 107 R HN -0.051 nan 8.270 nan 0.000 0.436 108 A N 0.509 123.325 122.820 -0.007 0.000 2.259 108 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 108 A C 1.698 179.279 177.584 -0.005 0.000 1.178 108 A CA 0.969 53.004 52.037 -0.003 0.000 0.734 108 A CB -0.314 18.684 19.000 -0.004 0.000 0.774 108 A HN 0.462 nan 8.150 nan 0.000 0.481 109 I N -2.230 118.334 120.570 -0.010 0.000 3.518 109 I HA 0.044 4.214 4.170 -0.000 0.000 0.260 109 I C 1.901 178.011 176.117 -0.012 0.000 1.148 109 I CA 0.101 61.393 61.300 -0.013 0.000 1.440 109 I CB -0.281 37.708 38.000 -0.019 0.000 1.485 109 I HN 0.125 nan 8.210 nan 0.000 0.456 110 L N 1.249 122.465 121.223 -0.012 0.000 2.261 110 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 110 L C 2.265 179.131 176.870 -0.006 0.000 1.114 110 L CA 1.543 56.376 54.840 -0.011 0.000 0.777 110 L CB -0.380 41.672 42.059 -0.012 0.000 0.910 110 L HN 0.353 nan 8.230 nan 0.000 0.440 111 E N -0.251 119.948 120.200 -0.002 0.000 2.086 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 111 E C 2.146 178.751 176.600 0.008 0.000 0.975 111 E CA 0.686 57.088 56.400 0.003 0.000 0.813 111 E CB 0.059 29.762 29.700 0.005 0.000 0.768 111 E HN 0.454 nan 8.360 nan 0.000 0.457 112 L N 0.541 121.769 121.223 0.009 0.000 2.554 112 L HA 0.044 4.384 4.340 -0.000 0.000 0.226 112 L C 2.214 179.092 176.870 0.012 0.000 1.137 112 L CA 0.057 54.907 54.840 0.017 0.000 0.863 112 L CB -0.049 42.019 42.059 0.016 0.000 0.985 112 L HN 0.120 nan 8.230 nan 0.000 0.451 113 A N -0.360 122.460 122.820 0.001 0.000 1.930 113 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 113 A C 1.811 179.398 177.584 0.005 0.000 1.176 113 A CA 1.351 53.385 52.037 -0.005 0.000 0.632 113 A CB -0.210 18.781 19.000 -0.015 0.000 0.819 113 A HN 0.437 nan 8.150 nan 0.000 0.445 114 G N -2.370 106.434 108.800 0.006 0.000 2.370 114 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.174 114 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.174 114 G C 0.095 174.997 174.900 0.002 0.000 1.002 114 G CA -0.103 45.002 45.100 0.009 0.000 0.730 114 G HN 0.727 nan 8.290 nan 0.000 0.497 115 V N 0.648 120.561 119.914 -0.003 0.000 3.096 115 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 115 V C 1.280 177.373 176.094 -0.002 0.000 1.088 115 V CA 1.289 63.585 62.300 -0.006 0.000 1.129 115 V CB 1.325 33.142 31.823 -0.010 0.000 1.014 115 V HN 0.306 nan 8.190 nan 0.000 0.486 116 T N -0.063 114.489 114.554 -0.003 0.000 3.259 116 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 116 T C -0.396 174.303 174.700 -0.001 0.000 0.874 116 T CA -0.059 62.040 62.100 -0.001 0.000 0.878 116 T CB 0.188 69.056 68.868 0.000 0.000 1.223 116 T HN 0.793 nan 8.240 nan 0.000 0.630 117 D N 1.335 121.733 120.400 -0.003 0.000 2.445 117 D HA 0.402 5.042 4.640 -0.000 0.000 0.236 117 D C -1.317 174.980 176.300 -0.004 0.000 1.315 117 D CA -0.267 53.732 54.000 -0.002 0.000 0.924 117 D CB 1.593 42.392 40.800 -0.001 0.000 1.447 117 D HN 0.229 nan 8.370 nan 0.000 0.532 118 I N 0.102 120.670 120.570 -0.004 0.000 3.042 118 I HA 0.532 4.702 4.170 -0.000 0.000 0.310 118 I C -1.942 174.173 176.117 -0.002 0.000 1.117 118 I CA -0.839 60.458 61.300 -0.005 0.000 1.003 118 I CB 2.475 40.470 38.000 -0.009 0.000 1.228 118 I HN 0.169 nan 8.210 nan 0.000 0.443 119 L N 4.358 125.581 121.223 -0.001 0.000 2.356 119 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 119 L C -0.630 176.241 176.870 0.002 0.000 0.996 119 L CA -0.349 54.492 54.840 0.002 0.000 0.822 119 L CB 1.929 43.991 42.059 0.005 0.000 1.256 119 L HN 0.596 nan 8.230 nan 0.000 0.413 120 T N 2.054 116.609 114.554 0.001 0.000 2.903 120 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 120 T C -1.383 173.319 174.700 0.003 0.000 1.093 120 T CA -0.599 61.502 62.100 0.001 0.000 1.002 120 T CB 2.203 71.070 68.868 -0.002 0.000 1.127 120 T HN 0.376 nan 8.240 nan 0.000 0.488 121 K N 1.979 122.381 120.400 0.004 0.000 2.543 121 K HA 0.404 4.724 4.320 -0.000 0.000 0.255 121 K C -1.505 175.099 176.600 0.006 0.000 0.934 121 K CA -0.467 55.823 56.287 0.005 0.000 0.810 121 K CB 1.520 34.024 32.500 0.007 0.000 1.315 121 K HN 0.555 nan 8.250 nan 0.000 0.433 122 E N 4.523 124.726 120.200 0.005 0.000 2.113 122 E HA 0.404 4.754 4.350 -0.000 0.000 0.273 122 E C -0.466 176.139 176.600 0.008 0.000 0.924 122 E CA -0.569 55.835 56.400 0.006 0.000 0.764 122 E CB 1.229 30.930 29.700 0.002 0.000 1.104 122 E HN 0.371 nan 8.360 nan 0.000 0.406 123 L N 0.635 121.866 121.223 0.013 0.000 2.216 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.260 123 L C 1.371 178.251 176.870 0.017 0.000 1.036 123 L CA -0.582 54.266 54.840 0.013 0.000 0.914 123 L CB 0.845 42.913 42.059 0.014 0.000 1.501 123 L HN 0.774 nan 8.230 nan 0.000 0.485 124 G N -0.077 108.732 108.800 0.015 0.000 4.430 124 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.332 124 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.332 124 G C 0.479 175.388 174.900 0.014 0.000 1.338 124 G CA 0.769 45.879 45.100 0.017 0.000 1.024 124 G HN 0.821 nan 8.290 nan 0.000 0.750 125 S N -1.355 114.356 115.700 0.018 0.000 3.012 125 S HA 0.801 5.271 4.470 -0.000 0.000 0.254 125 S C 0.916 175.522 174.600 0.009 0.000 1.030 125 S CA 0.631 58.839 58.200 0.013 0.000 1.053 125 S CB 1.303 64.514 63.200 0.017 0.000 1.286 125 S HN 0.803 nan 8.310 nan 0.000 0.633 126 R N -0.064 120.438 120.500 0.004 0.000 2.320 126 R HA 0.189 4.529 4.340 -0.000 0.000 0.218 126 R C -0.834 175.457 176.300 -0.014 0.000 0.694 126 R CA -0.272 55.825 56.100 -0.004 0.000 0.936 126 R CB -0.209 30.088 30.300 -0.004 0.000 1.574 126 R HN 0.539 nan 8.270 nan 0.000 0.463 127 N N 3.082 121.775 118.700 -0.011 0.000 2.411 127 N HA -0.017 4.723 4.740 -0.000 0.000 0.282 127 N C -1.857 173.621 175.510 -0.054 0.000 1.322 127 N CA -1.033 52.000 53.050 -0.028 0.000 0.943 127 N CB 1.138 39.615 38.487 -0.016 0.000 1.266 127 N HN -0.043 nan 8.380 nan 0.000 0.486 128 P HA -0.182 nan 4.420 nan 0.000 0.218 128 P C 1.367 178.552 177.300 -0.192 0.000 1.150 128 P CA 1.145 64.180 63.100 -0.108 0.000 0.841 128 P CB 0.297 31.943 31.700 -0.090 0.000 0.784 129 I N -1.627 118.798 120.570 -0.241 0.000 2.333 129 I HA -0.189 3.981 4.170 -0.000 0.000 0.246 129 I C 1.951 177.865 176.117 -0.338 0.000 1.106 129 I CA 1.350 62.404 61.300 -0.411 0.000 1.411 129 I CB -0.587 37.135 38.000 -0.463 0.000 1.082 129 I HN -0.055 nan 8.210 nan 0.000 0.420 130 N N 1.093 119.736 118.700 -0.095 0.000 2.062 130 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 130 N C 1.866 177.366 175.510 -0.017 0.000 1.042 130 N CA 1.113 54.226 53.050 0.105 0.000 0.845 130 N CB -0.201 38.433 38.487 0.245 0.000 1.024 130 N HN 0.074 nan 8.380 nan 0.000 0.424 131 I N 1.401 121.954 120.570 -0.028 0.000 2.145 131 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 131 I C 2.139 178.201 176.117 -0.092 0.000 1.075 131 I CA 1.268 62.544 61.300 -0.039 0.000 1.332 131 I CB -1.464 36.514 38.000 -0.036 0.000 1.033 131 I HN 0.100 nan 8.210 nan 0.000 0.410 132 A N -0.211 122.511 122.820 -0.164 0.000 1.927 132 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 132 A C 2.341 179.843 177.584 -0.136 0.000 1.185 132 A CA 1.817 53.739 52.037 -0.192 0.000 0.639 132 A CB -1.149 17.657 19.000 -0.323 0.000 0.820 132 A HN 0.523 nan 8.150 nan 0.000 0.451 133 Y N -0.960 119.169 120.300 -0.284 0.000 2.243 133 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 133 Y C 2.972 178.591 175.900 -0.468 0.000 1.124 133 Y CA 0.238 58.059 58.100 -0.465 0.000 1.159 133 Y CB -0.138 37.817 38.460 -0.842 0.000 1.008 133 Y HN 0.397 nan 8.280 nan 0.000 0.527 134 A N 0.073 122.764 122.820 -0.214 0.000 1.940 134 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 134 A C 2.132 179.687 177.584 -0.047 0.000 1.176 134 A CA 2.151 54.133 52.037 -0.091 0.000 0.631 134 A CB -1.149 17.869 19.000 0.029 0.000 0.814 134 A HN 0.380 nan 8.150 nan 0.000 0.446 135 T N 0.535 115.063 114.554 -0.044 0.000 2.529 135 T HA -0.217 4.133 4.350 -0.000 0.000 0.261 135 T C 1.975 176.659 174.700 -0.028 0.000 1.110 135 T CA 1.781 63.864 62.100 -0.028 0.000 1.192 135 T CB -0.353 68.496 68.868 -0.031 0.000 0.864 135 T HN 0.345 nan 8.240 nan 0.000 0.407 136 M N 1.194 120.780 119.600 -0.023 0.000 3.424 136 M HA -0.176 4.304 4.480 -0.000 0.000 0.284 136 M C 2.284 178.559 176.300 -0.042 0.000 1.045 136 M CA 1.650 56.933 55.300 -0.027 0.000 1.057 136 M CB -1.542 31.049 32.600 -0.014 0.000 1.202 136 M HN 0.187 nan 8.290 nan 0.000 0.584 137 E N 0.047 120.208 120.200 -0.065 0.000 2.315 137 E HA -0.235 4.115 4.350 -0.000 0.000 0.215 137 E C 1.852 178.440 176.600 -0.020 0.000 1.069 137 E CA 1.864 58.233 56.400 -0.051 0.000 0.859 137 E CB -0.332 29.333 29.700 -0.058 0.000 0.743 137 E HN 0.556 nan 8.360 nan 0.000 0.469 138 A N 0.524 123.334 122.820 -0.017 0.000 1.832 138 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 138 A C 2.476 180.051 177.584 -0.014 0.000 1.200 138 A CA 1.612 53.647 52.037 -0.004 0.000 0.610 138 A CB -0.937 18.060 19.000 -0.004 0.000 0.842 138 A HN 0.284 nan 8.150 nan 0.000 0.444 139 L N -0.684 120.522 121.223 -0.028 0.000 2.189 139 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 139 L C 2.648 179.497 176.870 -0.035 0.000 1.097 139 L CA 1.768 56.584 54.840 -0.041 0.000 0.764 139 L CB -0.605 41.430 42.059 -0.040 0.000 0.900 139 L HN 0.479 nan 8.230 nan 0.000 0.436 140 R N 0.758 121.242 120.500 -0.027 0.000 2.200 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 140 R C 1.361 177.657 176.300 -0.007 0.000 1.127 140 R CA 1.243 57.331 56.100 -0.022 0.000 0.989 140 R CB 0.027 30.312 30.300 -0.026 0.000 0.869 140 R HN 0.491 nan 8.270 nan 0.000 0.459 141 Q N 0.351 120.154 119.800 0.004 0.000 2.225 141 Q HA 0.232 4.572 4.340 -0.000 0.000 0.259 141 Q C -0.871 175.158 176.000 0.049 0.000 0.872 141 Q CA -0.280 55.544 55.803 0.034 0.000 1.042 141 Q CB 0.870 29.639 28.738 0.051 0.000 1.142 141 Q HN 0.271 nan 8.270 nan 0.000 0.463 142 L N 1.782 122.996 121.223 -0.014 0.000 2.292 142 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 142 L C -0.024 176.837 176.870 -0.015 0.000 1.065 142 L CA -0.478 54.302 54.840 -0.100 0.000 0.806 142 L CB 0.595 42.561 42.059 -0.155 0.000 1.175 142 L HN 0.061 nan 8.230 nan 0.000 0.431 143 R N 1.241 121.777 120.500 0.059 0.000 2.651 143 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 143 R C -0.741 175.631 176.300 0.120 0.000 1.010 143 R CA -0.794 55.370 56.100 0.106 0.000 0.896 143 R CB 1.834 32.222 30.300 0.147 0.000 1.211 143 R HN 0.610 nan 8.270 nan 0.000 0.456 144 T N -1.593 113.001 114.554 0.066 0.000 2.918 144 T HA 0.233 4.583 4.350 -0.000 0.000 0.283 144 T C 1.212 175.947 174.700 0.058 0.000 1.001 144 T CA -0.935 61.201 62.100 0.060 0.000 1.041 144 T CB 2.095 70.981 68.868 0.030 0.000 1.028 144 T HN 0.579 nan 8.240 nan 0.000 0.511 145 K N 0.936 121.367 120.400 0.051 0.000 2.160 145 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 145 K C 2.219 178.834 176.600 0.025 0.000 1.047 145 K CA 1.401 57.709 56.287 0.034 0.000 0.930 145 K CB -0.794 31.721 32.500 0.025 0.000 0.720 145 K HN 0.722 nan 8.250 nan 0.000 0.450 146 A N 2.521 125.355 122.820 0.024 0.000 1.885 146 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 146 A C 1.550 179.145 177.584 0.017 0.000 1.255 146 A CA 2.482 54.529 52.037 0.018 0.000 0.692 146 A CB -1.301 17.708 19.000 0.016 0.000 0.842 146 A HN 0.720 nan 8.150 nan 0.000 0.465 147 D N -0.584 119.828 120.400 0.020 0.000 2.390 147 D HA 0.039 4.679 4.640 -0.000 0.000 0.235 147 D C 1.268 177.580 176.300 0.020 0.000 1.040 147 D CA 0.836 54.847 54.000 0.018 0.000 0.923 147 D CB -0.531 40.279 40.800 0.018 0.000 0.886 147 D HN 0.202 nan 8.370 nan 0.000 0.532 148 V N 1.314 121.241 119.914 0.022 0.000 2.278 148 V HA -0.142 3.978 4.120 -0.000 0.000 0.238 148 V C 2.026 178.126 176.094 0.009 0.000 1.039 148 V CA 1.538 63.848 62.300 0.017 0.000 1.017 148 V CB -0.622 31.211 31.823 0.018 0.000 0.657 148 V HN 0.335 nan 8.190 nan 0.000 0.462 149 E N 1.575 121.780 120.200 0.009 0.000 2.405 149 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 149 E C 1.779 178.382 176.600 0.006 0.000 1.149 149 E CA 0.308 56.711 56.400 0.005 0.000 0.933 149 E CB -0.369 29.334 29.700 0.005 0.000 1.028 149 E HN 0.600 nan 8.360 nan 0.000 0.487 150 R N 0.898 121.402 120.500 0.007 0.000 2.237 150 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 150 R C 1.382 177.686 176.300 0.005 0.000 0.956 150 R CA 0.176 56.280 56.100 0.007 0.000 1.029 150 R CB 0.184 30.489 30.300 0.008 0.000 0.972 150 R HN 0.284 nan 8.270 nan 0.000 0.493 151 L N 0.275 121.501 121.223 0.005 0.000 2.640 151 L HA 0.335 4.675 4.340 -0.000 0.000 0.230 151 L C 0.844 177.715 176.870 0.002 0.000 1.123 151 L CA -0.053 54.789 54.840 0.004 0.000 0.900 151 L CB 0.346 42.408 42.059 0.004 0.000 1.146 151 L HN 0.021 nan 8.230 nan 0.000 0.484 152 R N -0.221 120.279 120.500 0.001 0.000 2.767 152 R HA 0.182 4.522 4.340 -0.000 0.000 0.377 152 R C 0.756 177.056 176.300 0.000 0.000 1.151 152 R CA -0.382 55.718 56.100 -0.000 0.000 1.046 152 R CB 0.514 30.814 30.300 -0.001 0.000 1.404 152 R HN 0.073 nan 8.270 nan 0.000 0.580 153 K N 0.855 121.256 120.400 0.001 0.000 1.996 153 K HA 0.025 4.345 4.320 -0.000 0.000 0.216 153 K C 1.014 177.615 176.600 0.001 0.000 1.022 153 K CA 1.354 57.642 56.287 0.001 0.000 1.007 153 K CB -0.604 31.898 32.500 0.002 0.000 0.946 153 K HN 0.395 nan 8.250 nan 0.000 0.447 154 G N 1.276 110.076 108.800 0.001 0.000 2.417 154 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.291 154 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.291 154 G C -0.038 174.862 174.900 0.000 0.000 1.094 154 G CA 1.311 46.411 45.100 0.000 0.000 1.146 154 G HN 0.755 nan 8.290 nan 0.000 0.519 155 E N 0.000 120.200 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440