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 3c5p_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.802 174.700 0.170 0.000 1.109 2 T CA 0.000 62.145 62.100 0.075 0.000 1.349 2 T CB 0.000 68.913 68.868 0.074 0.000 0.612 3 N N 1.363 120.145 118.700 0.135 0.000 2.591 3 N HA 0.400 5.139 4.740 -0.001 0.000 0.200 3 N C 0.024 175.635 175.510 0.168 0.000 1.040 3 N CA 0.349 53.514 53.050 0.190 0.000 0.911 3 N CB 0.325 38.858 38.487 0.078 0.000 1.259 3 N HN 0.717 nan 8.380 nan 0.000 0.438 4 I N 1.318 121.875 120.570 -0.021 0.000 2.406 4 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 4 I C -1.116 174.939 176.117 -0.105 0.000 0.999 4 I CA -0.861 60.371 61.300 -0.114 0.000 1.124 4 I CB 2.271 40.065 38.000 -0.344 0.000 1.289 4 I HN -0.040 nan 8.210 nan 0.000 0.441 5 I N 7.243 127.785 120.570 -0.047 0.000 2.478 5 I HA 0.445 4.614 4.170 -0.001 0.000 0.287 5 I C -1.062 175.066 176.117 0.019 0.000 1.042 5 I CA -0.205 61.095 61.300 -0.000 0.000 1.067 5 I CB 1.357 39.416 38.000 0.097 0.000 1.233 5 I HN 0.494 nan 8.210 nan 0.000 0.431 6 K N 8.158 128.581 120.400 0.039 0.000 2.221 6 K HA 0.620 4.939 4.320 -0.001 0.000 0.258 6 K C -1.648 175.061 176.600 0.181 0.000 0.944 6 K CA -0.714 55.631 56.287 0.097 0.000 0.823 6 K CB 1.296 33.841 32.500 0.074 0.000 1.113 6 K HN 0.674 nan 8.250 nan 0.000 0.431 7 I N 4.321 125.032 120.570 0.235 0.000 2.406 7 I HA 0.363 4.533 4.170 -0.001 0.000 0.290 7 I C -0.244 176.066 176.117 0.322 0.000 0.999 7 I CA -0.673 60.806 61.300 0.298 0.000 1.124 7 I CB 1.506 39.704 38.000 0.330 0.000 1.289 7 I HN 0.734 nan 8.210 nan 0.000 0.441 8 R N 4.647 125.360 120.500 0.355 0.000 2.445 8 R HA 0.808 5.147 4.340 -0.001 0.000 0.308 8 R C -1.186 175.270 176.300 0.260 0.000 0.961 8 R CA -0.451 55.835 56.100 0.309 0.000 0.862 8 R CB 1.962 32.436 30.300 0.291 0.000 1.144 8 R HN 0.791 nan 8.270 nan 0.000 0.447 9 A N 2.389 125.306 122.820 0.161 0.000 2.355 9 A HA 0.583 4.903 4.320 -0.001 0.000 0.317 9 A C -1.196 176.308 177.584 -0.134 0.000 1.094 9 A CA -0.557 51.395 52.037 -0.141 0.000 0.764 9 A CB 2.026 21.007 19.000 -0.032 0.000 1.230 9 A HN 0.600 nan 8.150 nan 0.000 0.448 10 S N 0.908 116.423 115.700 -0.309 0.000 2.547 10 S HA 0.653 5.123 4.470 -0.001 0.000 0.281 10 S C -1.434 173.076 174.600 -0.151 0.000 1.118 10 S CA -0.369 57.761 58.200 -0.117 0.000 0.947 10 S CB 1.379 64.544 63.200 -0.057 0.000 1.053 10 S HN 0.970 nan 8.310 nan 0.000 0.482 11 V N 6.091 125.948 119.914 -0.095 0.000 2.407 11 V HA 0.718 4.838 4.120 -0.001 0.000 0.291 11 V C -0.778 175.249 176.094 -0.113 0.000 1.018 11 V CA -0.563 61.561 62.300 -0.293 0.000 0.842 11 V CB 0.578 32.209 31.823 -0.319 0.000 0.996 11 V HN 0.762 nan 8.190 nan 0.000 0.426 12 F N 3.747 123.467 119.950 -0.384 0.000 2.626 12 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 12 F C -1.079 174.539 175.800 -0.303 0.000 1.088 12 F CA -1.573 56.250 58.000 -0.294 0.000 0.949 12 F CB 1.450 40.297 39.000 -0.256 0.000 1.322 12 F HN 0.249 nan 8.300 nan 0.000 0.461 13 I N 4.601 125.048 120.570 -0.204 0.000 2.321 13 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 13 I C -2.016 174.070 176.117 -0.052 0.000 0.998 13 I CA -2.098 59.063 61.300 -0.232 0.000 1.227 13 I CB 1.485 39.418 38.000 -0.113 0.000 1.368 13 I HN 0.427 nan 8.210 nan 0.000 0.466 17 W N 2.509 123.853 121.300 0.073 0.000 3.138 17 W HA 0.536 5.196 4.660 -0.001 0.000 0.331 17 W C 0.052 176.639 176.519 0.113 0.000 1.166 17 W CA -0.667 56.728 57.345 0.083 0.000 1.212 17 W CB 0.920 30.412 29.460 0.053 0.000 1.399 17 W HN 0.069 nan 8.180 nan 0.000 0.514 18 T N -1.669 113.135 114.554 0.416 0.000 2.766 18 T HA 0.109 4.459 4.350 -0.001 0.000 0.295 18 T C 0.301 175.167 174.700 0.278 0.000 1.024 18 T CA -0.660 61.638 62.100 0.331 0.000 1.018 18 T CB 1.005 70.090 68.868 0.361 0.000 1.002 18 T HN 0.474 nan 8.240 nan 0.000 0.532 19 E N 0.449 120.778 120.200 0.215 0.000 2.529 19 E HA 0.211 4.560 4.350 -0.001 0.000 0.259 19 E C 0.222 176.895 176.600 0.122 0.000 0.966 19 E CA -0.311 56.178 56.400 0.149 0.000 0.937 19 E CB 0.266 30.031 29.700 0.109 0.000 0.923 19 E HN 0.822 nan 8.360 nan 0.000 0.468 20 A N 5.600 128.466 122.820 0.078 0.000 2.488 20 A HA 0.142 4.461 4.320 -0.001 0.000 0.249 20 A C -0.064 177.536 177.584 0.028 0.000 1.083 20 A CA -0.038 52.018 52.037 0.032 0.000 0.768 20 A CB 0.385 19.384 19.000 -0.002 0.000 1.017 20 A HN 0.489 nan 8.150 nan 0.000 0.496 26 T N -2.430 112.125 114.554 0.001 0.000 3.023 26 T HA 0.417 4.766 4.350 -0.001 0.000 0.249 26 T C 1.625 176.321 174.700 -0.007 0.000 1.050 26 T CA 1.005 63.105 62.100 0.000 0.000 1.088 26 T CB 1.044 69.914 68.868 0.004 0.000 0.946 26 T HN 0.698 nan 8.240 nan 0.000 0.480 27 G N 1.228 110.022 108.800 -0.011 0.000 2.175 27 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 27 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 27 G C -0.061 174.825 174.900 -0.023 0.000 0.982 27 G CA 0.008 45.099 45.100 -0.016 0.000 0.641 27 G HN 0.677 nan 8.290 nan 0.000 0.527 28 Q N -0.480 119.306 119.800 -0.023 0.000 2.382 28 Q HA 0.617 4.956 4.340 -0.001 0.000 0.229 28 Q C -0.245 175.729 176.000 -0.044 0.000 1.006 28 Q CA -0.284 55.498 55.803 -0.036 0.000 0.916 28 Q CB 2.076 30.793 28.738 -0.034 0.000 1.235 28 Q HN 0.233 nan 8.270 nan 0.000 0.512 29 V N 2.323 122.198 119.914 -0.065 0.000 2.483 29 V HA 0.468 4.587 4.120 -0.001 0.000 0.297 29 V C -0.629 175.397 176.094 -0.113 0.000 1.027 29 V CA -0.507 61.748 62.300 -0.075 0.000 0.855 29 V CB 1.346 33.122 31.823 -0.079 0.000 0.995 29 V HN 0.565 nan 8.190 nan 0.000 0.424 30 I N 5.161 125.662 120.570 -0.115 0.000 2.569 30 I HA 0.659 4.829 4.170 -0.001 0.000 0.296 30 I C -0.356 175.639 176.117 -0.204 0.000 1.028 30 I CA -0.388 60.795 61.300 -0.195 0.000 1.082 30 I CB 2.154 40.036 38.000 -0.197 0.000 1.264 30 I HN 0.751 nan 8.210 nan 0.000 0.429 31 Q N 4.368 123.994 119.800 -0.290 0.000 2.462 31 Q HA 0.608 4.948 4.340 -0.001 0.000 0.285 31 Q C -1.775 174.143 176.000 -0.137 0.000 1.035 31 Q CA -0.892 54.827 55.803 -0.141 0.000 0.799 31 Q CB 2.398 31.163 28.738 0.045 0.000 1.452 31 Q HN 0.349 nan 8.270 nan 0.000 0.404 32 F N 0.387 120.546 119.950 0.349 0.000 2.470 32 F HA 0.362 4.888 4.527 -0.001 0.000 0.329 32 F C 0.597 176.598 175.800 0.334 0.000 1.072 32 F CA -0.796 57.406 58.000 0.337 0.000 0.989 32 F CB 1.695 40.799 39.000 0.174 0.000 1.193 32 F HN 0.584 nan 8.300 nan 0.000 0.481 33 E N 0.687 121.022 120.200 0.226 0.000 2.354 33 E HA 0.412 4.761 4.350 -0.001 0.000 0.269 33 E C 0.188 176.646 176.600 -0.236 0.000 1.036 33 E CA -0.206 55.918 56.400 -0.460 0.000 0.876 33 E CB 0.947 30.314 29.700 -0.555 0.000 1.009 33 E HN 0.819 nan 8.360 nan 0.000 0.416 34 G N 2.030 110.614 108.800 -0.361 0.000 2.641 34 G HA2 0.084 4.043 3.960 -0.001 0.000 0.239 34 G HA3 0.084 4.043 3.960 -0.001 0.000 0.239 34 G C -0.103 174.701 174.900 -0.160 0.000 1.402 34 G CA -0.256 44.741 45.100 -0.171 0.000 1.046 34 G HN 0.643 nan 8.290 nan 0.000 0.565 35 D N -0.873 119.480 120.400 -0.079 0.000 2.469 35 D HA 0.167 4.807 4.640 -0.001 0.000 0.213 35 D C 0.657 176.917 176.300 -0.067 0.000 1.135 35 D CA 0.098 54.064 54.000 -0.056 0.000 0.834 35 D CB 0.692 41.508 40.800 0.027 0.000 1.009 35 D HN 0.222 nan 8.370 nan 0.000 0.507 36 S N 1.024 116.682 115.700 -0.071 0.000 3.559 36 S HA -0.256 4.214 4.470 -0.001 0.000 0.369 36 S C 0.149 174.706 174.600 -0.071 0.000 0.987 36 S CA 1.090 59.244 58.200 -0.077 0.000 1.187 36 S CB -1.027 62.109 63.200 -0.107 0.000 0.914 36 S HN 0.631 nan 8.310 nan 0.000 0.480 37 R N -1.717 118.748 120.500 -0.058 0.000 2.690 37 R HA 0.730 5.069 4.340 -0.001 0.000 0.269 37 R C -0.949 175.283 176.300 -0.114 0.000 1.037 37 R CA -1.146 54.882 56.100 -0.120 0.000 0.877 37 R CB 0.782 30.950 30.300 -0.219 0.000 1.255 37 R HN -0.037 nan 8.270 nan 0.000 0.467 38 E N 0.965 121.072 120.200 -0.154 0.000 3.466 38 E HA 0.364 4.713 4.350 -0.001 0.000 0.265 38 E C -0.544 175.855 176.600 -0.335 0.000 1.291 38 E CA -0.850 55.455 56.400 -0.158 0.000 1.226 38 E CB 0.170 29.850 29.700 -0.034 0.000 1.404 38 E HN 0.424 nan 8.360 nan 0.000 0.697 39 F N 0.238 120.181 119.950 -0.012 0.000 2.456 39 F HA 0.295 4.821 4.527 -0.001 0.000 0.358 39 F C 1.063 176.789 175.800 -0.124 0.000 1.095 39 F CA 0.649 58.615 58.000 -0.057 0.000 1.216 39 F CB 0.860 39.895 39.000 0.059 0.000 1.125 39 F HN -0.021 nan 8.300 nan 0.000 0.549 40 T N 3.841 118.370 114.554 -0.041 0.000 3.003 40 T HA 0.267 4.617 4.350 -0.001 0.000 0.354 40 T C -2.439 171.994 174.700 -0.446 0.000 1.651 40 T CA -1.052 60.948 62.100 -0.166 0.000 1.103 40 T CB 1.789 70.570 68.868 -0.145 0.000 1.450 40 T HN 0.298 nan 8.240 nan 0.000 0.484 41 P HA 0.213 nan 4.420 nan 0.000 0.255 41 P C 0.298 176.921 177.300 -1.127 0.000 1.248 41 P CA 0.421 62.582 63.100 -1.565 0.000 0.807 41 P CB -0.128 30.034 31.700 -2.563 0.000 1.150 42 H N 0.010 118.778 119.070 -0.504 0.000 2.550 42 H HA 0.459 5.015 4.556 -0.000 0.000 0.304 42 H C 1.017 176.229 175.328 -0.194 0.000 1.086 42 H CA -0.041 55.849 56.048 -0.264 0.000 1.089 42 H CB 0.063 29.734 29.762 -0.151 0.000 1.528 42 H HN 0.069 nan 8.280 nan 0.000 0.539 43 A N 0.509 123.235 122.820 -0.156 0.000 2.574 43 A HA 0.230 4.550 4.320 -0.001 0.000 0.283 43 A C 0.141 177.679 177.584 -0.077 0.000 1.270 43 A CA -0.338 51.622 52.037 -0.129 0.000 0.945 43 A CB -0.116 18.757 19.000 -0.213 0.000 1.127 43 A HN 0.136 nan 8.150 nan 0.000 0.522 44 V N 1.165 121.052 119.914 -0.045 0.000 2.655 44 V HA 0.020 4.139 4.120 -0.001 0.000 0.300 44 V C 0.886 176.976 176.094 -0.007 0.000 1.044 44 V CA 0.694 62.988 62.300 -0.010 0.000 1.095 44 V CB -0.481 31.330 31.823 -0.021 0.000 0.952 44 V HN 0.872 nan 8.190 nan 0.000 0.485 45 N N 0.857 119.576 118.700 0.032 0.000 2.713 45 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 45 N C 0.387 175.904 175.510 0.011 0.000 1.117 45 N CA 1.110 54.180 53.050 0.034 0.000 0.770 45 N CB -0.797 37.686 38.487 -0.007 0.000 1.137 45 N HN 0.796 nan 8.380 nan 0.000 0.566 49 S N -0.966 114.710 115.700 -0.039 0.000 2.537 49 S HA 0.482 4.952 4.470 -0.001 0.000 0.271 49 S C 0.590 175.187 174.600 -0.006 0.000 1.148 49 S CA -1.133 57.066 58.200 -0.001 0.000 0.868 49 S CB 2.253 65.446 63.200 -0.013 0.000 1.115 49 S HN -0.044 nan 8.310 nan 0.000 0.461 50 R N 0.520 121.010 120.500 -0.017 0.000 2.090 50 R HA 0.249 4.589 4.340 -0.001 0.000 0.228 50 R C 0.404 176.693 176.300 -0.019 0.000 1.110 50 R CA 0.709 56.790 56.100 -0.033 0.000 0.973 50 R CB -0.833 29.427 30.300 -0.065 0.000 0.869 50 R HN 0.585 nan 8.270 nan 0.000 0.440 51 V N 0.352 120.263 119.914 -0.006 0.000 2.888 51 V HA 0.371 4.490 4.120 -0.001 0.000 0.309 51 V C -0.815 175.312 176.094 0.056 0.000 1.114 51 V CA -1.001 61.316 62.300 0.028 0.000 0.940 51 V CB 3.114 34.981 31.823 0.073 0.000 1.021 51 V HN 0.078 nan 8.190 nan 0.000 0.426 52 E N 2.601 122.837 120.200 0.059 0.000 2.304 52 E HA 0.559 4.909 4.350 -0.001 0.000 0.277 52 E C -1.633 175.018 176.600 0.085 0.000 0.898 52 E CA -0.472 55.981 56.400 0.089 0.000 0.764 52 E CB 2.482 32.243 29.700 0.102 0.000 1.216 52 E HN 0.733 nan 8.360 nan 0.000 0.419 53 Q N 3.070 122.977 119.800 0.179 0.000 2.309 53 Q HA 0.316 4.656 4.340 -0.001 0.000 0.273 53 Q C -1.736 174.439 176.000 0.291 0.000 1.040 53 Q CA -0.525 55.399 55.803 0.202 0.000 0.834 53 Q CB 1.959 30.858 28.738 0.268 0.000 1.345 53 Q HN 0.530 nan 8.270 nan 0.000 0.414 54 E N 2.248 122.651 120.200 0.339 0.000 2.246 54 E HA 0.428 4.778 4.350 -0.001 0.000 0.266 54 E C -1.368 175.385 176.600 0.256 0.000 0.880 54 E CA -0.668 55.922 56.400 0.317 0.000 0.762 54 E CB 2.634 32.529 29.700 0.324 0.000 1.180 54 E HN 0.291 nan 8.360 nan 0.000 0.416 55 V N 3.091 123.132 119.914 0.211 0.000 2.513 55 V HA 0.350 4.470 4.120 -0.001 0.000 0.299 55 V C -0.339 175.801 176.094 0.078 0.000 1.035 55 V CA -0.741 61.614 62.300 0.092 0.000 0.889 55 V CB 1.892 33.708 31.823 -0.012 0.000 0.988 55 V HN 0.422 nan 8.190 nan 0.000 0.440 56 V N 5.506 125.455 119.914 0.057 0.000 2.444 56 V HA 0.399 4.519 4.120 -0.001 0.000 0.294 56 V C -0.186 175.905 176.094 -0.005 0.000 1.022 56 V CA -0.621 61.726 62.300 0.079 0.000 0.850 56 V CB 1.961 33.889 31.823 0.174 0.000 0.992 56 V HN 0.607 nan 8.190 nan 0.000 0.426 57 V N 3.950 123.808 119.914 -0.094 0.000 2.432 57 V HA 0.371 4.491 4.120 -0.001 0.000 0.275 57 V C -0.136 175.836 176.094 -0.204 0.000 1.043 57 V CA -0.222 61.937 62.300 -0.235 0.000 0.925 57 V CB 1.573 33.167 31.823 -0.382 0.000 0.985 57 V HN 0.862 nan 8.190 nan 0.000 0.466 58 D N 3.431 123.764 120.400 -0.112 0.000 2.462 58 D HA 0.352 4.991 4.640 -0.001 0.000 0.245 58 D C 0.302 176.634 176.300 0.053 0.000 1.122 58 D CA -0.358 53.667 54.000 0.043 0.000 0.864 58 D CB 1.203 42.173 40.800 0.282 0.000 1.098 58 D HN 0.355 nan 8.370 nan 0.000 0.541 59 F N 1.954 122.046 119.950 0.237 0.000 2.270 59 F HA -0.090 4.437 4.527 -0.001 0.000 0.295 59 F C 1.863 177.764 175.800 0.168 0.000 1.087 59 F CA 0.098 58.233 58.000 0.225 0.000 1.365 59 F CB -0.094 39.030 39.000 0.206 0.000 1.056 59 F HN 0.439 nan 8.300 nan 0.000 0.506 60 Y N 1.562 122.007 120.300 0.241 0.000 2.139 60 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 60 Y C 2.055 178.012 175.900 0.094 0.000 1.179 60 Y CA 1.750 59.935 58.100 0.141 0.000 1.161 60 Y CB -0.379 38.152 38.460 0.120 0.000 0.970 60 Y HN -0.071 nan 8.280 nan 0.000 0.511 61 K N -0.392 120.056 120.400 0.080 0.000 2.323 61 K HA 0.010 4.329 4.320 -0.001 0.000 0.197 61 K C -0.087 176.438 176.600 -0.126 0.000 1.043 61 K CA 0.660 56.924 56.287 -0.038 0.000 0.997 61 K CB 0.209 32.793 32.500 0.139 0.000 0.807 61 K HN 0.318 nan 8.250 nan 0.000 0.497 62 Q N 1.300 121.010 119.800 -0.150 0.000 2.456 62 Q HA -0.156 4.184 4.340 -0.001 0.000 0.325 62 Q C -1.178 174.535 176.000 -0.479 0.000 1.453 62 Q CA 0.616 56.127 55.803 -0.487 0.000 0.848 62 Q CB -0.913 27.482 28.738 -0.572 0.000 1.123 62 Q HN 0.181 nan 8.270 nan 0.000 0.374 63 E N -0.120 119.988 120.200 -0.152 0.000 2.343 63 E HA 0.474 4.824 4.350 -0.001 0.000 0.278 63 E C -0.918 175.536 176.600 -0.243 0.000 0.910 63 E CA -0.667 55.577 56.400 -0.259 0.000 0.757 63 E CB 2.484 31.854 29.700 -0.550 0.000 1.218 63 E HN 0.059 nan 8.360 nan 0.000 0.435 64 V N 3.309 123.010 119.914 -0.355 0.000 2.417 64 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 64 V C -0.625 175.079 176.094 -0.650 0.000 1.024 64 V CA -0.534 61.496 62.300 -0.449 0.000 0.861 64 V CB 0.527 32.118 31.823 -0.387 0.000 0.985 64 V HN 0.457 nan 8.190 nan 0.000 0.436 65 F N 2.368 122.277 119.950 -0.068 0.000 2.508 65 F HA 0.731 5.258 4.527 -0.001 0.000 0.325 65 F C 0.487 176.272 175.800 -0.026 0.000 1.090 65 F CA -0.519 57.467 58.000 -0.023 0.000 0.945 65 F CB 2.269 41.276 39.000 0.011 0.000 1.156 65 F HN 0.498 nan 8.300 nan 0.000 0.463 66 S N 1.540 117.364 115.700 0.207 0.000 2.568 66 S HA 0.730 5.199 4.470 -0.001 0.000 0.293 66 S C -1.726 173.014 174.600 0.234 0.000 1.089 66 S CA -0.754 57.541 58.200 0.158 0.000 0.945 66 S CB 2.094 65.339 63.200 0.076 0.000 1.077 66 S HN 0.666 nan 8.310 nan 0.000 0.485 67 Y N 0.866 121.224 120.300 0.096 0.000 2.421 67 Y HA 0.710 5.260 4.550 -0.000 0.000 0.339 67 Y C -1.123 174.830 175.900 0.088 0.000 0.996 67 Y CA -0.705 57.445 58.100 0.085 0.000 1.046 67 Y CB 1.461 39.969 38.460 0.079 0.000 1.226 67 Y HN 1.164 nan 8.280 nan 0.000 0.445 68 A N 5.372 127.779 122.820 -0.689 0.000 2.374 68 A HA 0.736 5.056 4.320 -0.001 0.000 0.305 68 A C -1.651 175.541 177.584 -0.653 0.000 1.053 68 A CA -0.662 51.046 52.037 -0.548 0.000 0.726 68 A CB 1.379 20.259 19.000 -0.200 0.000 1.229 68 A HN 0.758 nan 8.150 nan 0.000 0.431 69 N N -0.097 118.326 118.700 -0.461 0.000 2.610 69 N HA 0.734 5.474 4.740 -0.001 0.000 0.264 69 N C -1.086 174.365 175.510 -0.097 0.000 1.348 69 N CA 0.129 53.032 53.050 -0.245 0.000 0.819 69 N CB 2.391 40.777 38.487 -0.169 0.000 1.521 69 N HN 0.830 nan 8.380 nan 0.000 0.497 70 T N -1.677 112.846 114.554 -0.052 0.000 2.863 70 T HA 0.747 5.096 4.350 -0.001 0.000 0.285 70 T C 0.684 175.379 174.700 -0.008 0.000 1.009 70 T CA -0.765 61.320 62.100 -0.025 0.000 0.989 70 T CB 1.388 70.241 68.868 -0.026 0.000 1.004 70 T HN 0.420 nan 8.240 nan 0.000 0.455 71 G N 1.144 109.941 108.800 -0.006 0.000 2.583 71 G HA2 0.531 4.490 3.960 -0.001 0.000 0.275 71 G HA3 0.531 4.490 3.960 -0.001 0.000 0.275 71 G C -0.417 174.484 174.900 0.002 0.000 1.342 71 G CA -0.947 44.152 45.100 -0.002 0.000 1.030 71 G HN 0.855 nan 8.290 nan 0.000 0.520 72 I N 0.004 120.577 120.570 0.005 0.000 2.392 72 I HA 0.267 4.436 4.170 -0.001 0.000 0.295 72 I C 0.328 176.462 176.117 0.029 0.000 0.985 72 I CA -0.393 60.917 61.300 0.018 0.000 1.221 72 I CB 2.051 40.063 38.000 0.021 0.000 1.366 72 I HN 0.428 nan 8.210 nan 0.000 0.467 73 T N 1.492 116.076 114.554 0.051 0.000 2.767 73 T HA 0.433 4.782 4.350 -0.001 0.000 0.288 73 T C -0.172 174.630 174.700 0.169 0.000 0.963 73 T CA -0.730 61.433 62.100 0.105 0.000 1.019 73 T CB 0.856 69.772 68.868 0.080 0.000 0.923 73 T HN 0.470 nan 8.240 nan 0.000 0.468 74 T N 3.175 117.859 114.554 0.216 0.000 2.786 74 T HA 0.420 4.770 4.350 -0.001 0.000 0.283 74 T C -0.110 174.783 174.700 0.322 0.000 0.992 74 T CA -0.896 61.339 62.100 0.226 0.000 0.954 74 T CB 1.010 69.980 68.868 0.171 0.000 0.934 74 T HN 0.832 nan 8.240 nan 0.000 0.440 75 E N 2.556 122.881 120.200 0.208 0.000 2.175 75 E HA 0.451 4.800 4.350 -0.001 0.000 0.278 75 E C -0.691 175.883 176.600 -0.043 0.000 0.969 75 E CA -1.027 55.331 56.400 -0.071 0.000 0.796 75 E CB 1.322 30.864 29.700 -0.263 0.000 1.104 75 E HN 0.332 nan 8.360 nan 0.000 0.395 76 K N 3.565 123.891 120.400 -0.123 0.000 2.293 76 K HA 0.302 4.622 4.320 -0.001 0.000 0.267 76 K C -1.464 174.992 176.600 -0.240 0.000 1.010 76 K CA -0.738 55.433 56.287 -0.194 0.000 0.875 76 K CB 1.431 33.640 32.500 -0.485 0.000 1.106 76 K HN 0.464 nan 8.250 nan 0.000 0.450 77 V N 6.613 126.428 119.914 -0.165 0.000 2.384 77 V HA 0.367 4.486 4.120 -0.001 0.000 0.287 77 V C -0.140 175.881 176.094 -0.123 0.000 1.020 77 V CA -0.792 61.423 62.300 -0.141 0.000 0.850 77 V CB 1.422 33.189 31.823 -0.094 0.000 0.987 77 V HN 0.691 nan 8.190 nan 0.000 0.436 78 I N 3.967 124.462 120.570 -0.125 0.000 2.297 78 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 78 I C 0.723 176.797 176.117 -0.072 0.000 1.033 78 I CA 0.335 61.574 61.300 -0.102 0.000 1.253 78 I CB 1.398 39.330 38.000 -0.114 0.000 1.396 78 I HN 0.537 nan 8.210 nan 0.000 0.476 79 S N 7.461 123.128 115.700 -0.056 0.000 2.603 79 S HA 0.177 4.647 4.470 -0.001 0.000 0.268 79 S C -1.379 173.199 174.600 -0.036 0.000 1.317 79 S CA -0.937 57.239 58.200 -0.040 0.000 1.012 79 S CB 1.014 64.195 63.200 -0.032 0.000 0.926 79 S HN 0.430 nan 8.310 nan 0.000 0.539 80 P HA -0.191 nan 4.420 nan 0.000 0.215 80 P C 0.926 178.212 177.300 -0.023 0.000 1.163 80 P CA 1.519 64.605 63.100 -0.024 0.000 0.894 80 P CB -0.159 31.530 31.700 -0.018 0.000 0.791 81 D N -1.925 118.462 120.400 -0.021 0.000 2.389 81 D HA -0.049 4.590 4.640 -0.001 0.000 0.221 81 D C 1.465 177.751 176.300 -0.023 0.000 0.974 81 D CA 1.507 55.495 54.000 -0.019 0.000 0.923 81 D CB -0.723 40.067 40.800 -0.016 0.000 0.892 81 D HN 0.307 nan 8.370 nan 0.000 0.518 82 G N -0.221 108.561 108.800 -0.029 0.000 2.349 82 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.213 82 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.213 82 G C 0.457 175.334 174.900 -0.039 0.000 1.044 82 G CA 0.266 45.346 45.100 -0.034 0.000 0.633 82 G HN 0.901 nan 8.290 nan 0.000 0.506 83 S N 0.473 116.154 115.700 -0.033 0.000 2.561 83 S HA 0.357 4.827 4.470 -0.001 0.000 0.294 83 S C 0.615 175.187 174.600 -0.046 0.000 1.294 83 S CA 0.668 58.848 58.200 -0.034 0.000 1.055 83 S CB 1.162 64.347 63.200 -0.025 0.000 0.819 83 S HN 2.003 nan 8.310 nan 0.000 0.503 84 V N 3.626 123.510 119.914 -0.050 0.000 2.547 84 V HA 0.761 4.881 4.120 -0.001 0.000 0.299 84 V C -0.966 175.099 176.094 -0.048 0.000 1.040 84 V CA -0.723 61.537 62.300 -0.066 0.000 0.913 84 V CB 1.431 33.198 31.823 -0.093 0.000 0.992 84 V HN 1.039 nan 8.190 nan 0.000 0.449 85 N N 3.756 122.425 118.700 -0.052 0.000 2.310 85 N HA 0.610 5.350 4.740 -0.001 0.000 0.292 85 N C -1.586 173.911 175.510 -0.022 0.000 1.049 85 N CA -0.795 52.238 53.050 -0.028 0.000 0.849 85 N CB 2.153 40.628 38.487 -0.021 0.000 1.532 85 N HN 0.693 nan 8.380 nan 0.000 0.479 86 K N 1.147 121.552 120.400 0.008 0.000 2.123 86 K HA 0.567 4.887 4.320 -0.001 0.000 0.259 86 K C -0.528 176.097 176.600 0.042 0.000 0.960 86 K CA -0.593 55.716 56.287 0.036 0.000 0.872 86 K CB 1.614 34.159 32.500 0.074 0.000 1.079 86 K HN 0.314 nan 8.250 nan 0.000 0.440 87 R N 0.445 120.980 120.500 0.059 0.000 2.725 87 R HA 0.451 4.791 4.340 -0.001 0.000 0.277 87 R C -1.175 175.181 176.300 0.092 0.000 0.987 87 R CA -0.700 55.439 56.100 0.065 0.000 0.901 87 R CB 2.469 32.806 30.300 0.062 0.000 1.207 87 R HN 0.530 nan 8.270 nan 0.000 0.463 88 T N 0.517 115.118 114.554 0.079 0.000 2.824 88 T HA 0.700 5.050 4.350 -0.001 0.000 0.282 88 T C -0.754 173.988 174.700 0.071 0.000 0.993 88 T CA -0.434 61.714 62.100 0.080 0.000 0.967 88 T CB 1.609 70.514 68.868 0.061 0.000 0.960 88 T HN 0.765 nan 8.240 nan 0.000 0.441 89 G N 2.138 110.983 108.800 0.075 0.000 2.695 89 G HA2 0.676 4.635 3.960 -0.001 0.000 0.290 89 G HA3 0.676 4.635 3.960 -0.001 0.000 0.290 89 G C -1.825 173.098 174.900 0.039 0.000 1.410 89 G CA -0.655 44.477 45.100 0.053 0.000 0.844 89 G HN 0.656 nan 8.290 nan 0.000 0.478 90 K N 0.363 120.777 120.400 0.023 0.000 2.507 90 K HA 0.634 4.954 4.320 -0.001 0.000 0.252 90 K C 0.302 176.902 176.600 0.001 0.000 0.943 90 K CA -0.589 55.705 56.287 0.012 0.000 0.808 90 K CB 1.656 34.163 32.500 0.012 0.000 1.142 90 K HN 0.851 nan 8.250 nan 0.000 0.426 91 A N 2.562 125.377 122.820 -0.009 0.000 2.586 91 A HA 0.007 4.327 4.320 -0.001 0.000 0.231 91 A C 0.321 177.895 177.584 -0.016 0.000 1.055 91 A CA 0.442 52.469 52.037 -0.017 0.000 0.756 91 A CB 0.257 19.242 19.000 -0.025 0.000 0.988 91 A HN 0.747 nan 8.150 nan 0.000 0.509 92 S N 0.089 115.778 115.700 -0.017 0.000 2.579 92 S HA 0.290 4.760 4.470 -0.001 0.000 0.275 92 S C 1.228 175.813 174.600 -0.025 0.000 1.345 92 S CA 0.294 58.483 58.200 -0.018 0.000 1.031 92 S CB 0.177 63.368 63.200 -0.016 0.000 0.892 92 S HN 1.271 nan 8.310 nan 0.000 0.529 93 T N 0.793 115.330 114.554 -0.028 0.000 3.214 93 T HA 0.349 4.699 4.350 -0.001 0.000 0.264 93 T C 0.903 175.584 174.700 -0.032 0.000 1.012 93 T CA -0.319 61.758 62.100 -0.039 0.000 0.901 93 T CB -0.026 68.808 68.868 -0.056 0.000 1.070 93 T HN 0.681 nan 8.240 nan 0.000 0.561 94 E N 1.826 122.012 120.200 -0.023 0.000 2.204 94 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 94 E C 0.668 177.257 176.600 -0.019 0.000 0.989 94 E CA 0.867 57.257 56.400 -0.017 0.000 0.824 94 E CB 0.028 29.720 29.700 -0.013 0.000 0.756 94 E HN 0.555 nan 8.360 nan 0.000 0.477 95 N N -0.475 118.209 118.700 -0.027 0.000 2.338 95 N HA 0.215 4.954 4.740 -0.001 0.000 0.251 95 N C -0.972 174.510 175.510 -0.047 0.000 1.199 95 N CA -0.012 53.020 53.050 -0.031 0.000 0.879 95 N CB 0.896 39.364 38.487 -0.031 0.000 1.159 95 N HN -0.019 nan 8.380 nan 0.000 0.514 96 I N 1.522 122.067 120.570 -0.043 0.000 2.361 96 I HA 0.288 4.458 4.170 -0.001 0.000 0.282 96 I C -0.225 175.885 176.117 -0.012 0.000 1.075 96 I CA -0.924 60.350 61.300 -0.043 0.000 1.205 96 I CB 0.329 38.301 38.000 -0.047 0.000 1.406 96 I HN -0.133 nan 8.210 nan 0.000 0.481 97 V N 2.344 122.261 119.914 0.006 0.000 3.126 97 V HA 0.637 4.757 4.120 -0.001 0.000 0.314 97 V C -0.814 175.320 176.094 0.066 0.000 1.138 97 V CA -0.880 61.436 62.300 0.027 0.000 1.034 97 V CB 2.081 33.914 31.823 0.018 0.000 1.075 97 V HN 0.726 nan 8.190 nan 0.000 0.442 98 C N 2.298 121.635 119.300 0.062 0.000 2.383 98 C HA 0.855 5.315 4.460 -0.001 0.000 0.330 98 C C -0.063 174.965 174.990 0.063 0.000 1.168 98 C CA 0.743 59.812 59.018 0.085 0.000 1.374 98 C CB -0.238 27.516 27.740 0.023 0.000 2.014 98 C HN 1.415 nan 8.230 nan 0.000 0.439 99 T N 2.907 117.522 114.554 0.102 0.000 2.883 99 T HA 0.561 4.911 4.350 -0.001 0.000 0.296 99 T C -0.774 173.980 174.700 0.090 0.000 1.117 99 T CA 0.017 62.160 62.100 0.071 0.000 1.006 99 T CB 1.204 70.101 68.868 0.048 0.000 1.191 99 T HN 0.734 nan 8.240 nan 0.000 0.508 100 D N 0.947 121.383 120.400 0.059 0.000 2.716 100 D HA -0.127 4.512 4.640 -0.001 0.000 0.239 100 D C -0.258 176.081 176.300 0.065 0.000 1.125 100 D CA 0.700 54.730 54.000 0.051 0.000 0.681 100 D CB -1.755 39.065 40.800 0.033 0.000 1.070 100 D HN 0.631 nan 8.370 nan 0.000 0.432 101 I N 0.173 120.781 120.570 0.064 0.000 2.517 101 I HA 0.118 4.287 4.170 -0.001 0.000 0.285 101 I C 0.622 176.749 176.117 0.017 0.000 1.106 101 I CA 0.012 61.332 61.300 0.034 0.000 1.402 101 I CB 0.843 38.848 38.000 0.009 0.000 1.399 101 I HN -0.192 nan 8.210 nan 0.000 0.535 102 V N 6.352 126.229 119.914 -0.062 0.000 2.577 102 V HA 0.328 4.448 4.120 -0.001 0.000 0.303 102 V C -0.820 175.218 176.094 -0.093 0.000 1.042 102 V CA -0.734 61.559 62.300 -0.011 0.000 0.872 102 V CB 1.490 33.319 31.823 0.010 0.000 0.998 102 V HN 0.577 nan 8.190 nan 0.000 0.423 103 W N 4.559 125.890 121.300 0.051 0.000 2.449 103 W HA 0.619 5.279 4.660 -0.001 0.000 0.331 103 W C 0.570 177.120 176.519 0.052 0.000 1.119 103 W CA -0.109 57.273 57.345 0.063 0.000 1.240 103 W CB 1.174 30.665 29.460 0.051 0.000 1.251 103 W HN 0.739 nan 8.180 nan 0.000 0.576 104 N N -1.029 117.853 118.700 0.305 0.000 3.229 104 N HA 0.305 5.045 4.740 -0.001 0.000 0.315 104 N C 0.196 175.827 175.510 0.201 0.000 1.520 104 N CA -0.697 52.469 53.050 0.192 0.000 0.769 104 N CB 1.035 39.585 38.487 0.106 0.000 1.766 104 N HN 0.249 nan 8.380 nan 0.000 0.618 105 S N -0.814 114.958 115.700 0.119 0.000 2.368 105 S HA 0.005 4.475 4.470 -0.001 0.000 0.225 105 S C 1.367 176.016 174.600 0.082 0.000 1.030 105 S CA 1.228 59.482 58.200 0.090 0.000 0.999 105 S CB -0.514 62.715 63.200 0.049 0.000 0.844 105 S HN 0.802 nan 8.310 nan 0.000 0.459 106 G N 0.383 109.223 108.800 0.066 0.000 4.757 106 G HA2 0.587 4.547 3.960 -0.001 0.000 0.303 106 G HA3 0.587 4.547 3.960 -0.001 0.000 0.303 106 G C 0.107 175.026 174.900 0.031 0.000 1.318 106 G CA -0.005 45.104 45.100 0.014 0.000 1.020 106 G HN 0.759 nan 8.290 nan 0.000 0.589 107 G N -1.359 107.526 108.800 0.142 0.000 2.346 107 G HA2 0.430 4.390 3.960 -0.001 0.000 0.294 107 G HA3 0.430 4.390 3.960 -0.001 0.000 0.294 107 G C -1.804 173.170 174.900 0.123 0.000 1.294 107 G CA 0.083 45.316 45.100 0.222 0.000 0.962 107 G HN 1.151 nan 8.290 nan 0.000 0.508 108 V N 0.491 120.357 119.914 -0.080 0.000 3.049 108 V HA 0.887 5.007 4.120 -0.001 0.000 0.309 108 V C -0.822 175.150 176.094 -0.205 0.000 1.148 108 V CA 0.259 62.291 62.300 -0.447 0.000 0.990 108 V CB 1.890 32.930 31.823 -1.305 0.000 1.039 108 V HN 1.465 nan 8.190 nan 0.000 0.430 109 Q N 4.097 123.786 119.800 -0.186 0.000 2.484 109 Q HA 0.790 5.129 4.340 -0.001 0.000 0.285 109 Q C -1.680 174.310 176.000 -0.016 0.000 1.097 109 Q CA -0.650 55.046 55.803 -0.179 0.000 0.802 109 Q CB 2.926 31.546 28.738 -0.196 0.000 1.444 109 Q HN 1.035 nan 8.270 nan 0.000 0.429 110 F N -1.969 117.902 119.950 -0.131 0.000 2.770 110 F HA 0.607 5.134 4.527 -0.001 0.000 0.313 110 F C -1.438 174.329 175.800 -0.055 0.000 1.154 110 F CA -1.148 56.795 58.000 -0.095 0.000 0.923 110 F CB 1.180 40.119 39.000 -0.103 0.000 1.301 110 F HN 0.769 nan 8.300 nan 0.000 0.449 114 A N 1.112 123.638 122.820 -0.489 0.000 2.374 114 A HA 0.921 5.241 4.320 -0.001 0.000 0.305 114 A C -0.438 176.974 177.584 -0.287 0.000 1.053 114 A CA -0.686 51.070 52.037 -0.468 0.000 0.726 114 A CB 1.804 20.297 19.000 -0.846 0.000 1.229 114 A HN 1.331 nan 8.150 nan 0.000 0.431 115 S N 1.186 116.803 115.700 -0.138 0.000 2.779 115 S HA 0.723 5.192 4.470 -0.001 0.000 0.293 115 S C -0.767 173.809 174.600 -0.040 0.000 1.150 115 S CA 0.239 58.400 58.200 -0.064 0.000 1.057 115 S CB 0.790 63.965 63.200 -0.042 0.000 1.021 115 S HN 2.041 nan 8.310 nan 0.000 0.485 116 A N 3.520 126.329 122.820 -0.018 0.000 2.398 116 A HA 0.810 5.130 4.320 -0.001 0.000 0.301 116 A C 0.043 177.620 177.584 -0.012 0.000 1.041 116 A CA -0.656 51.370 52.037 -0.018 0.000 0.711 116 A CB 1.503 20.491 19.000 -0.021 0.000 1.240 116 A HN 1.041 nan 8.150 nan 0.000 0.420 117 S N 1.466 117.154 115.700 -0.021 0.000 2.719 117 S HA 0.567 5.037 4.470 -0.001 0.000 0.285 117 S C -0.032 174.535 174.600 -0.055 0.000 1.137 117 S CA -0.794 57.388 58.200 -0.030 0.000 1.012 117 S CB 0.666 63.849 63.200 -0.029 0.000 1.134 117 S HN 0.757 nan 8.310 nan 0.000 0.544 118 N N 1.821 120.470 118.700 -0.085 0.000 2.439 118 N HA 0.334 5.074 4.740 -0.001 0.000 0.249 118 N C -1.806 173.646 175.510 -0.097 0.000 1.003 118 N CA -2.458 50.509 53.050 -0.139 0.000 0.942 118 N CB 1.112 39.430 38.487 -0.282 0.000 1.115 118 N HN 0.275 nan 8.380 nan 0.000 0.505 119 P HA -0.066 nan 4.420 nan 0.000 0.225 119 P C 0.893 178.193 177.300 0.000 0.000 1.148 119 P CA 0.968 64.054 63.100 -0.024 0.000 0.779 119 P CB 0.550 32.247 31.700 -0.004 0.000 0.780 120 L N -1.842 119.395 121.223 0.023 0.000 2.616 120 L HA 0.226 4.566 4.340 -0.001 0.000 0.229 120 L C 0.745 177.702 176.870 0.145 0.000 1.110 120 L CA 0.053 54.963 54.840 0.117 0.000 0.884 120 L CB -0.263 41.951 42.059 0.258 0.000 1.115 120 L HN -0.032 nan 8.230 nan 0.000 0.481 121 N N -0.473 118.255 118.700 0.047 0.000 2.576 121 N HA 0.173 4.913 4.740 -0.001 0.000 0.269 121 N C 0.194 175.692 175.510 -0.021 0.000 1.058 121 N CA -0.241 52.853 53.050 0.073 0.000 0.860 121 N CB 1.622 40.185 38.487 0.126 0.000 1.249 121 N HN -0.230 nan 8.380 nan 0.000 0.525 122 V N 3.306 123.154 119.914 -0.110 0.000 2.719 122 V HA -0.098 4.021 4.120 -0.001 0.000 0.252 122 V C 1.205 177.224 176.094 -0.124 0.000 1.065 122 V CA 1.123 63.328 62.300 -0.158 0.000 1.086 122 V CB -1.067 30.621 31.823 -0.224 0.000 0.700 122 V HN 0.654 nan 8.190 nan 0.000 0.467 123 Y N 1.117 121.423 120.300 0.009 0.000 2.446 123 Y HA -0.012 4.538 4.550 -0.001 0.000 0.287 123 Y C 1.652 177.548 175.900 -0.006 0.000 1.159 123 Y CA 0.265 58.369 58.100 0.006 0.000 1.297 123 Y CB -0.344 38.127 38.460 0.017 0.000 0.974 123 Y HN 0.254 nan 8.280 nan 0.000 0.557 124 A N 1.929 124.811 122.820 0.104 0.000 2.409 124 A HA 0.289 4.608 4.320 -0.001 0.000 0.262 124 A C -2.084 175.513 177.584 0.021 0.000 1.113 124 A CA -1.476 50.584 52.037 0.038 0.000 0.790 124 A CB -0.265 18.721 19.000 -0.024 0.000 1.046 124 A HN 0.005 nan 8.150 nan 0.000 0.496 125 P HA 0.337 nan 4.420 nan 0.000 0.277 125 P C -2.754 174.561 177.300 0.026 0.000 1.240 125 P CA -1.448 61.668 63.100 0.026 0.000 0.798 125 P CB 0.219 31.939 31.700 0.032 0.000 0.979 126 P HA 0.016 nan 4.420 nan 0.000 0.272 126 P C -0.248 177.096 177.300 0.074 0.000 1.223 126 P CA -0.070 63.049 63.100 0.032 0.000 0.784 126 P CB 0.339 32.050 31.700 0.018 0.000 0.923 127 V N 0.368 120.339 119.914 0.094 0.000 2.740 127 V HA 0.248 4.367 4.120 -0.001 0.000 0.303 127 V C 0.311 176.506 176.094 0.168 0.000 1.054 127 V CA 0.137 62.545 62.300 0.181 0.000 1.106 127 V CB -0.040 31.899 31.823 0.193 0.000 0.957 127 V HN 0.491 nan 8.190 nan 0.000 0.486 128 D N 2.673 123.222 120.400 0.248 0.000 2.879 128 D HA 0.551 5.190 4.640 -0.001 0.000 0.236 128 D C -1.260 175.233 176.300 0.321 0.000 1.171 128 D CA -0.075 54.023 54.000 0.163 0.000 0.868 128 D CB 2.629 43.487 40.800 0.096 0.000 1.598 128 D HN 0.763 nan 8.370 nan 0.000 0.497 129 Y N -1.191 119.280 120.300 0.285 0.000 2.553 129 Y HA 0.673 5.222 4.550 -0.000 0.000 0.347 129 Y C -1.169 174.829 175.900 0.165 0.000 1.019 129 Y CA -1.323 56.931 58.100 0.258 0.000 1.032 129 Y CB 1.329 40.056 38.460 0.444 0.000 1.284 129 Y HN 0.143 nan 8.280 nan 0.000 0.466 130 V N 2.825 122.918 119.914 0.300 0.000 2.686 130 V HA 0.766 4.886 4.120 -0.001 0.000 0.306 130 V C -1.797 174.363 176.094 0.109 0.000 1.065 130 V CA -1.016 61.405 62.300 0.202 0.000 0.894 130 V CB 1.519 33.374 31.823 0.052 0.000 1.004 130 V HN 0.925 nan 8.190 nan 0.000 0.424 131 L N 4.889 126.178 121.223 0.111 0.000 2.346 131 L HA 0.654 4.994 4.340 -0.001 0.000 0.276 131 L C -0.349 176.448 176.870 -0.122 0.000 1.006 131 L CA -0.795 53.986 54.840 -0.098 0.000 0.817 131 L CB 1.946 43.925 42.059 -0.133 0.000 1.272 131 L HN 0.654 nan 8.230 nan 0.000 0.421 132 N N 2.981 121.553 118.700 -0.213 0.000 2.439 132 N HA 0.322 5.062 4.740 -0.001 0.000 0.249 132 N C -0.940 174.381 175.510 -0.315 0.000 1.003 132 N CA -0.127 52.781 53.050 -0.238 0.000 0.942 132 N CB 2.952 41.319 38.487 -0.200 0.000 1.115 132 N HN 0.346 nan 8.380 nan 0.000 0.505 133 V N 2.257 121.887 119.914 -0.472 0.000 2.604 133 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 133 V C -0.694 175.027 176.094 -0.622 0.000 1.043 133 V CA -0.676 61.306 62.300 -0.531 0.000 0.888 133 V CB 1.580 33.073 31.823 -0.549 0.000 0.995 133 V HN 0.819 nan 8.190 nan 0.000 0.429 134 C N 7.281 126.371 119.300 -0.350 0.000 2.369 134 C HA 0.859 5.319 4.460 -0.001 0.000 0.322 134 C C -0.633 174.285 174.990 -0.121 0.000 1.258 134 C CA -0.210 58.666 59.018 -0.236 0.000 1.487 134 C CB 0.401 28.046 27.740 -0.158 0.000 2.165 134 C HN 0.889 nan 8.230 nan 0.000 0.483 135 V N 7.759 127.651 119.914 -0.037 0.000 2.448 135 V HA 0.560 4.680 4.120 -0.001 0.000 0.295 135 V C -0.502 175.699 176.094 0.178 0.000 1.025 135 V CA -0.533 61.830 62.300 0.105 0.000 0.859 135 V CB 1.629 33.569 31.823 0.195 0.000 0.988 135 V HN 0.838 nan 8.190 nan 0.000 0.431 136 K N 3.409 123.893 120.400 0.139 0.000 2.118 136 K HA 0.543 4.863 4.320 -0.001 0.000 0.254 136 K C 0.655 177.238 176.600 -0.028 0.000 0.961 136 K CA -0.953 55.373 56.287 0.066 0.000 0.876 136 K CB 1.502 34.007 32.500 0.008 0.000 1.077 136 K HN 0.308 nan 8.250 nan 0.000 0.440 137 K N 1.345 121.558 120.400 -0.311 0.000 2.160 137 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 137 K C 1.275 177.690 176.600 -0.309 0.000 1.047 137 K CA 1.987 57.853 56.287 -0.701 0.000 0.930 137 K CB -0.099 32.090 32.500 -0.518 0.000 0.720 137 K HN 0.776 nan 8.250 nan 0.000 0.450 138 D N -0.776 119.543 120.400 -0.135 0.000 2.178 138 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 138 D C 1.406 177.704 176.300 -0.004 0.000 0.980 138 D CA 1.966 55.934 54.000 -0.055 0.000 0.842 138 D CB 0.034 40.816 40.800 -0.030 0.000 0.948 138 D HN 0.337 nan 8.370 nan 0.000 0.472 139 G N -0.281 108.541 108.800 0.038 0.000 2.428 139 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.199 139 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.199 139 G C 0.351 175.306 174.900 0.091 0.000 1.005 139 G CA 0.360 45.516 45.100 0.094 0.000 0.671 139 G HN 0.769 nan 8.290 nan 0.000 0.485 140 S N 1.026 116.761 115.700 0.060 0.000 2.585 140 S HA 0.701 5.171 4.470 -0.001 0.000 0.273 140 S C 0.346 174.979 174.600 0.055 0.000 1.339 140 S CA 0.187 58.418 58.200 0.052 0.000 1.028 140 S CB 1.477 64.697 63.200 0.032 0.000 0.906 140 S HN 1.488 nan 8.310 nan 0.000 0.528 141 I N -1.832 118.766 120.570 0.046 0.000 3.002 141 I HA 0.706 4.876 4.170 -0.001 0.000 0.310 141 I C -1.223 174.894 176.117 -0.001 0.000 1.087 141 I CA -0.882 60.436 61.300 0.029 0.000 1.017 141 I CB 2.302 40.331 38.000 0.048 0.000 1.226 141 I HN 0.546 nan 8.210 nan 0.000 0.443 142 D N 3.582 123.957 120.400 -0.041 0.000 2.479 142 D HA 0.452 5.091 4.640 -0.001 0.000 0.246 142 D C -1.657 174.571 176.300 -0.120 0.000 1.336 142 D CA -0.081 53.879 54.000 -0.066 0.000 0.967 142 D CB 2.292 43.051 40.800 -0.068 0.000 1.275 142 D HN 0.444 nan 8.370 nan 0.000 0.577 143 V N 3.127 122.970 119.914 -0.119 0.000 2.555 143 V HA 0.415 4.534 4.120 -0.001 0.000 0.302 143 V C -0.361 175.544 176.094 -0.314 0.000 1.038 143 V CA -0.743 61.437 62.300 -0.200 0.000 0.887 143 V CB 1.933 33.670 31.823 -0.142 0.000 0.991 143 V HN 0.399 nan 8.190 nan 0.000 0.434 144 Q N 2.368 121.932 119.800 -0.394 0.000 2.381 144 Q HA 0.672 5.012 4.340 -0.001 0.000 0.263 144 Q C 0.075 175.674 176.000 -0.667 0.000 1.030 144 Q CA 0.147 55.653 55.803 -0.495 0.000 0.772 144 Q CB 1.928 30.474 28.738 -0.320 0.000 1.232 144 Q HN 1.009 nan 8.270 nan 0.000 0.476 145 G N 1.881 109.953 108.800 -1.214 0.000 2.448 145 G HA2 0.718 4.678 3.960 -0.001 0.000 0.324 145 G HA3 0.718 4.678 3.960 -0.001 0.000 0.324 145 G C -0.878 173.600 174.900 -0.702 0.000 1.203 145 G CA -0.422 43.970 45.100 -1.179 0.000 0.954 145 G HN 0.469 nan 8.290 nan 0.000 0.480 146 E N -0.501 119.539 120.200 -0.266 0.000 2.343 146 E HA 0.552 4.901 4.350 -0.001 0.000 0.270 146 E C -1.277 175.371 176.600 0.081 0.000 0.895 146 E CA -0.818 55.513 56.400 -0.115 0.000 0.767 146 E CB 2.477 32.112 29.700 -0.108 0.000 1.248 146 E HN 0.848 nan 8.360 nan 0.000 0.440 147 H N -1.448 117.591 119.070 -0.052 0.000 3.064 147 H HA 0.295 4.851 4.556 -0.000 0.000 0.352 147 H C -1.254 173.997 175.328 -0.129 0.000 1.260 147 H CA -1.064 54.895 56.048 -0.148 0.000 1.160 147 H CB 0.737 30.123 29.762 -0.626 0.000 1.879 147 H HN 0.144 nan 8.280 nan 0.000 0.544 148 D N 1.039 121.496 120.400 0.095 0.000 2.419 148 D HA 0.058 4.697 4.640 -0.001 0.000 0.236 148 D C 1.366 177.801 176.300 0.224 0.000 1.165 148 D CA 1.138 55.249 54.000 0.186 0.000 0.882 148 D CB 0.980 41.967 40.800 0.312 0.000 1.201 148 D HN 0.901 nan 8.370 nan 0.000 0.443 149 G N 0.868 109.844 108.800 0.294 0.000 2.776 149 G HA2 0.015 3.975 3.960 -0.001 0.000 0.209 149 G HA3 0.015 3.975 3.960 -0.001 0.000 0.209 149 G C 0.101 175.353 174.900 0.587 0.000 1.145 149 G CA 0.213 45.523 45.100 0.349 0.000 0.791 149 G HN 0.396 nan 8.290 nan 0.000 0.530 150 F N -0.165 120.027 119.950 0.404 0.000 2.650 150 F HA 0.511 5.038 4.527 -0.000 0.000 0.310 150 F C -2.566 173.358 175.800 0.206 0.000 1.112 150 F CA -1.978 56.146 58.000 0.207 0.000 0.986 150 F CB 2.498 41.449 39.000 -0.081 0.000 1.285 150 F HN -0.124 nan 8.300 nan 0.000 0.440 151 P HA 0.234 nan 4.420 nan 0.000 0.311 151 P C -0.542 176.522 177.300 -0.394 0.000 1.395 151 P CA 0.186 62.390 63.100 -1.493 0.000 0.860 151 P CB 0.415 31.257 31.700 -1.431 0.000 2.148 152 C N -0.633 118.336 119.300 -0.553 0.000 2.466 152 C HA 0.584 5.043 4.460 -0.001 0.000 0.379 152 C C 0.097 174.798 174.990 -0.482 0.000 1.251 152 C CA -0.048 58.721 59.018 -0.416 0.000 2.263 152 C CB -1.266 25.830 27.740 -1.074 0.000 2.511 152 C HN 0.225 nan 8.230 nan 0.000 0.573 153 F N 1.322 121.250 119.950 -0.037 0.000 2.551 153 F HA 0.528 5.055 4.527 -0.001 0.000 0.316 153 F C 0.154 175.895 175.800 -0.097 0.000 1.089 153 F CA -0.499 57.432 58.000 -0.115 0.000 0.915 153 F CB 1.393 40.292 39.000 -0.168 0.000 1.186 153 F HN 0.625 nan 8.300 nan 0.000 0.456 154 E N 2.023 122.106 120.200 -0.195 0.000 2.308 154 E HA 0.656 5.005 4.350 -0.001 0.000 0.275 154 E C -2.002 174.166 176.600 -0.721 0.000 0.890 154 E CA -0.854 55.383 56.400 -0.271 0.000 0.754 154 E CB 2.553 32.323 29.700 0.116 0.000 1.207 154 E HN 0.378 nan 8.360 nan 0.000 0.426 155 F N 1.372 121.100 119.950 -0.369 0.000 2.556 155 F HA 0.518 5.045 4.527 -0.001 0.000 0.314 155 F C -0.998 174.526 175.800 -0.460 0.000 1.106 155 F CA -0.714 57.153 58.000 -0.222 0.000 0.911 155 F CB 1.614 40.582 39.000 -0.054 0.000 1.190 155 F HN 0.436 nan 8.300 nan 0.000 0.448 156 Y N 0.643 121.068 120.300 0.208 0.000 2.553 156 Y HA 0.552 5.102 4.550 -0.001 0.000 0.347 156 Y C -0.637 175.422 175.900 0.265 0.000 1.019 156 Y CA -1.455 56.761 58.100 0.195 0.000 1.032 156 Y CB 2.378 40.904 38.460 0.109 0.000 1.284 156 Y HN 0.496 nan 8.280 nan 0.000 0.466 157 K N 1.326 121.976 120.400 0.417 0.000 2.259 157 K HA 0.706 5.025 4.320 -0.001 0.000 0.249 157 K C -1.500 175.254 176.600 0.256 0.000 0.942 157 K CA -0.884 55.584 56.287 0.301 0.000 0.816 157 K CB 2.698 35.319 32.500 0.201 0.000 1.155 157 K HN 0.716 nan 8.250 nan 0.000 0.428 158 Q N 2.525 122.389 119.800 0.106 0.000 2.268 158 Q HA 0.385 4.725 4.340 -0.001 0.000 0.266 158 Q C -2.154 173.787 176.000 -0.098 0.000 1.006 158 Q CA -0.918 54.818 55.803 -0.112 0.000 0.824 158 Q CB 2.541 30.983 28.738 -0.493 0.000 1.306 158 Q HN 0.606 nan 8.270 nan 0.000 0.424 159 V N 4.047 123.904 119.914 -0.096 0.000 2.531 159 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 159 V C -0.929 175.085 176.094 -0.134 0.000 1.034 159 V CA -0.073 62.178 62.300 -0.081 0.000 0.865 159 V CB 1.699 33.519 31.823 -0.004 0.000 0.995 159 V HN 1.000 nan 8.190 nan 0.000 0.424 160 D N 6.024 126.271 120.400 -0.255 0.000 2.689 160 D HA -0.237 4.402 4.640 -0.001 0.000 0.237 160 D C 0.317 176.494 176.300 -0.205 0.000 1.148 160 D CA 1.634 55.436 54.000 -0.329 0.000 0.656 160 D CB -0.922 39.820 40.800 -0.098 0.000 1.050 160 D HN 0.970 nan 8.370 nan 0.000 0.426 161 F N -3.604 116.309 119.950 -0.063 0.000 2.935 161 F HA -0.259 4.268 4.527 -0.001 0.000 0.317 161 F C 1.770 177.504 175.800 -0.110 0.000 0.699 161 F CA 1.018 58.962 58.000 -0.094 0.000 1.127 161 F CB -1.705 37.258 39.000 -0.062 0.000 1.491 161 F HN 0.277 nan 8.300 nan 0.000 0.337 162 G N -0.053 108.754 108.800 0.012 0.000 2.489 162 G HA2 0.515 4.475 3.960 -0.001 0.000 0.271 162 G HA3 0.515 4.475 3.960 -0.001 0.000 0.271 162 G C -2.199 172.646 174.900 -0.092 0.000 1.427 162 G CA -0.510 44.581 45.100 -0.014 0.000 1.057 162 G HN 0.121 nan 8.290 nan 0.000 0.532 163 P HA 0.387 nan 4.420 nan 0.000 0.278 163 P C -0.948 176.320 177.300 -0.053 0.000 1.258 163 P CA -0.687 62.400 63.100 -0.022 0.000 0.811 163 P CB 0.686 32.422 31.700 0.060 0.000 1.063 164 F N 0.130 120.081 119.950 0.001 0.000 2.389 164 F HA 0.259 4.786 4.527 -0.001 0.000 0.337 164 F C 1.267 177.113 175.800 0.076 0.000 1.112 164 F CA 0.503 58.499 58.000 -0.007 0.000 1.192 164 F CB 0.592 39.481 39.000 -0.186 0.000 1.185 164 F HN 0.223 nan 8.300 nan 0.000 0.552 165 E N 1.586 122.017 120.200 0.385 0.000 2.210 165 E HA 0.200 4.549 4.350 -0.001 0.000 0.266 165 E C -0.942 175.860 176.600 0.336 0.000 0.883 165 E CA -1.111 55.461 56.400 0.286 0.000 0.761 165 E CB 1.834 31.642 29.700 0.181 0.000 1.156 165 E HN 0.360 nan 8.360 nan 0.000 0.412 166 K N 3.730 124.266 120.400 0.228 0.000 2.412 166 K HA 0.109 4.428 4.320 -0.001 0.000 0.284 166 K C 0.563 177.153 176.600 -0.017 0.000 1.046 166 K CA 0.105 56.403 56.287 0.018 0.000 0.999 166 K CB 0.424 32.897 32.500 -0.046 0.000 0.941 166 K HN 0.548 nan 8.250 nan 0.000 0.474 167 I N 3.676 124.207 120.570 -0.066 0.000 2.364 167 I HA -0.036 4.134 4.170 -0.001 0.000 0.241 167 I C 0.183 176.314 176.117 0.024 0.000 1.082 167 I CA 0.358 61.680 61.300 0.036 0.000 1.401 167 I CB 0.114 38.187 38.000 0.122 0.000 1.126 167 I HN 0.577 nan 8.210 nan 0.000 0.429 168 Y N 0.936 121.091 120.300 -0.241 0.000 2.521 168 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 168 Y C -1.027 174.687 175.900 -0.310 0.000 1.176 168 Y CA -1.141 56.728 58.100 -0.385 0.000 1.079 168 Y CB 1.371 39.289 38.460 -0.904 0.000 1.341 168 Y HN 0.034 nan 8.280 nan 0.000 0.456 169 T N 1.720 115.610 114.554 -1.107 0.000 2.893 169 T HA 0.495 4.845 4.350 -0.001 0.000 0.291 169 T C -1.730 172.352 174.700 -1.030 0.000 1.028 169 T CA -0.694 60.879 62.100 -0.878 0.000 0.995 169 T CB 1.752 70.096 68.868 -0.874 0.000 1.051 169 T HN 0.848 nan 8.240 nan 0.000 0.470 170 H N 0.679 119.436 119.070 -0.522 0.000 2.658 170 H HA 0.576 5.132 4.556 -0.000 0.000 0.337 170 H C -1.655 173.691 175.328 0.031 0.000 1.009 170 H CA -0.510 55.387 56.048 -0.253 0.000 1.231 170 H CB 1.543 31.270 29.762 -0.059 0.000 1.508 170 H HN 0.645 nan 8.280 nan 0.000 0.517 171 D N 5.260 125.352 120.400 -0.513 0.000 2.460 171 D HA 0.018 4.657 4.640 -0.001 0.000 0.232 171 D C 0.813 176.813 176.300 -0.499 0.000 1.079 171 D CA -0.759 53.070 54.000 -0.285 0.000 0.864 171 D CB 0.044 40.800 40.800 -0.073 0.000 1.048 171 D HN 0.556 nan 8.370 nan 0.000 0.523 172 F N 4.414 124.113 119.950 -0.418 0.000 2.161 172 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 172 F C 1.986 177.769 175.800 -0.028 0.000 1.089 172 F CA 0.924 58.831 58.000 -0.155 0.000 1.282 172 F CB -0.455 38.609 39.000 0.108 0.000 1.010 172 F HN 0.257 nan 8.300 nan 0.000 0.485 173 R N 0.408 120.325 120.500 -0.970 0.000 2.235 173 R HA -0.034 4.306 4.340 -0.001 0.000 0.213 173 R C 0.998 177.153 176.300 -0.241 0.000 1.059 173 R CA 1.225 56.971 56.100 -0.590 0.000 0.997 173 R CB -0.871 28.985 30.300 -0.740 0.000 0.884 173 R HN 0.333 nan 8.270 nan 0.000 0.462 174 E N 0.617 120.688 120.200 -0.215 0.000 2.478 174 E HA 0.008 4.358 4.350 -0.001 0.000 0.194 174 E C 0.704 177.282 176.600 -0.035 0.000 1.045 174 E CA 0.657 56.994 56.400 -0.105 0.000 0.868 174 E CB 0.563 30.199 29.700 -0.106 0.000 0.885 174 E HN 0.241 nan 8.360 nan 0.000 0.505 175 T N -1.554 112.999 114.554 -0.002 0.000 2.975 175 T HA 0.257 4.607 4.350 -0.001 0.000 0.257 175 T C 1.086 175.900 174.700 0.191 0.000 1.003 175 T CA 0.760 62.928 62.100 0.112 0.000 0.932 175 T CB 0.477 69.421 68.868 0.126 0.000 1.087 175 T HN 0.320 nan 8.240 nan 0.000 0.512 176 G N 1.587 110.487 108.800 0.167 0.000 2.175 176 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.244 176 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.244 176 G C -0.205 174.847 174.900 0.254 0.000 0.982 176 G CA 0.037 45.246 45.100 0.182 0.000 0.641 176 G HN 0.473 nan 8.290 nan 0.000 0.527 177 D N 0.030 120.651 120.400 0.369 0.000 2.348 177 D HA 0.680 5.320 4.640 -0.001 0.000 0.249 177 D C 0.465 177.029 176.300 0.440 0.000 1.110 177 D CA 0.958 55.209 54.000 0.418 0.000 0.967 177 D CB 1.695 42.823 40.800 0.546 0.000 1.139 177 D HN 0.200 nan 8.370 nan 0.000 0.466 178 T N -1.775 112.919 114.554 0.234 0.000 2.787 178 T HA 0.474 4.824 4.350 -0.001 0.000 0.297 178 T C 0.523 174.915 174.700 -0.513 0.000 1.221 178 T CA -0.040 62.035 62.100 -0.042 0.000 1.006 178 T CB 1.243 70.098 68.868 -0.023 0.000 1.328 178 T HN 0.176 nan 8.240 nan 0.000 0.509 179 A N 0.786 122.929 122.820 -1.129 0.000 2.131 179 A HA 0.206 4.526 4.320 -0.001 0.000 0.220 179 A C 2.428 179.739 177.584 -0.455 0.000 1.158 179 A CA 2.261 53.528 52.037 -1.283 0.000 0.665 179 A CB -1.257 17.133 19.000 -1.017 0.000 0.795 179 A HN 1.183 nan 8.150 nan 0.000 0.460 180 A N -0.035 122.628 122.820 -0.262 0.000 1.986 180 A HA 0.096 4.415 4.320 -0.001 0.000 0.220 180 A C 2.277 179.836 177.584 -0.042 0.000 1.171 180 A CA 1.815 53.788 52.037 -0.106 0.000 0.640 180 A CB -0.808 18.159 19.000 -0.054 0.000 0.811 180 A HN 1.183 nan 8.150 nan 0.000 0.451 181 A N -1.082 121.734 122.820 -0.008 0.000 2.239 181 A HA 0.280 4.600 4.320 -0.001 0.000 0.209 181 A C 1.827 179.493 177.584 0.137 0.000 1.171 181 A CA 0.670 52.772 52.037 0.108 0.000 0.768 181 A CB -0.424 18.712 19.000 0.227 0.000 0.790 181 A HN 0.496 nan 8.150 nan 0.000 0.478 182 L N -1.386 119.890 121.223 0.088 0.000 2.307 182 L HA 0.111 4.451 4.340 -0.001 0.000 0.211 182 L C 1.906 178.826 176.870 0.084 0.000 1.099 182 L CA 0.361 55.278 54.840 0.128 0.000 0.816 182 L CB -0.301 41.811 42.059 0.089 0.000 0.952 182 L HN 0.517 nan 8.230 nan 0.000 0.455 183 G N -1.000 107.828 108.800 0.047 0.000 2.489 183 G HA2 0.422 4.381 3.960 -0.001 0.000 0.271 183 G HA3 0.422 4.381 3.960 -0.001 0.000 0.271 183 G C 0.376 175.299 174.900 0.039 0.000 1.427 183 G CA 0.263 45.385 45.100 0.036 0.000 1.057 183 G HN 0.412 nan 8.290 nan 0.000 0.532 184 G N -0.396 108.419 108.800 0.025 0.000 2.601 184 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.252 184 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.252 184 G C 0.036 174.947 174.900 0.019 0.000 1.294 184 G CA 0.468 45.579 45.100 0.018 0.000 0.912 184 G HN 1.409 nan 8.290 nan 0.000 0.574 188 Y N 2.248 122.342 120.300 -0.343 0.000 2.403 188 Y HA 0.552 5.102 4.550 -0.000 0.000 0.323 188 Y C 0.994 176.678 175.900 -0.360 0.000 1.226 188 Y CA -0.104 57.751 58.100 -0.409 0.000 1.235 188 Y CB 1.830 39.831 38.460 -0.765 0.000 1.248 188 Y HN 0.032 nan 8.280 nan 0.000 0.489 189 S N 1.467 117.130 115.700 -0.062 0.000 2.607 189 S HA 0.871 5.340 4.470 -0.001 0.000 0.273 189 S C -1.397 173.207 174.600 0.008 0.000 1.148 189 S CA -0.853 57.286 58.200 -0.101 0.000 0.833 189 S CB 2.060 65.156 63.200 -0.174 0.000 1.130 189 S HN 0.640 nan 8.310 nan 0.000 0.470 190 F N -1.966 117.808 119.950 -0.294 0.000 2.686 190 F HA 0.858 5.385 4.527 -0.000 0.000 0.311 190 F C -1.044 174.601 175.800 -0.260 0.000 1.128 190 F CA -0.740 57.069 58.000 -0.320 0.000 0.946 190 F CB 1.368 39.962 39.000 -0.677 0.000 1.336 190 F HN 0.595 nan 8.300 nan 0.000 0.457 191 T N 2.249 116.777 114.554 -0.043 0.000 2.861 191 T HA 0.570 4.919 4.350 -0.001 0.000 0.287 191 T C -1.436 173.307 174.700 0.072 0.000 1.003 191 T CA -0.690 61.361 62.100 -0.082 0.000 0.977 191 T CB 1.313 70.139 68.868 -0.071 0.000 0.996 191 T HN 0.612 nan 8.240 nan 0.000 0.448 192 K N 2.881 123.308 120.400 0.045 0.000 2.588 192 K HA 0.324 4.644 4.320 -0.001 0.000 0.250 192 K C -1.228 175.394 176.600 0.035 0.000 0.972 192 K CA -0.570 55.769 56.287 0.087 0.000 0.821 192 K CB 1.987 34.594 32.500 0.178 0.000 1.249 192 K HN 0.545 nan 8.250 nan 0.000 0.442 193 R N 4.019 124.537 120.500 0.029 0.000 2.295 193 R HA 0.478 4.817 4.340 -0.001 0.000 0.324 193 R C -0.153 176.168 176.300 0.035 0.000 0.968 193 R CA -0.582 55.530 56.100 0.020 0.000 0.837 193 R CB 1.164 31.469 30.300 0.007 0.000 1.133 193 R HN 0.459 nan 8.270 nan 0.000 0.450 194 L N 0.000 121.247 121.223 0.041 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 194 L CA 0.000 54.869 54.840 0.049 0.000 0.813 194 L CB 0.000 42.099 42.059 0.067 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502