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 1t8q_1_B DATA FIRST_RESID 29 DATA SEQUENCE NEKIVIAHRG ASGYLPEHTL PAKAXAYAQG ADYLEQDLVX TKDDNLVVLH DATA SEQUENCE DHYLDRVTDV ADRFPDRARK DGRYYAIDFT LDEIKSLKFT EGFDIENGKK DATA SEQUENCE VQTYPGRFPX GKSDFRVHTF EEEIEFVQGL NHSTGKNIGI YPEIKAPWFH DATA SEQUENCE HQEGKDIAAK TLEVLKKYGY TGKDDKVYLQ CFDADELKRI KNELEPKXGX DATA SEQUENCE ELNLVQLIAY TDWNETQQKQ PDGSWVNYNY DWXFKPGAXK QVAEYADGIG DATA SEQUENCE PDYHXLIEET SQPGNIKLTG XVQDAQQNKL VVHPYTVRSD KLPEYTPDVN DATA SEQUENCE QLYDALYNKA GVNGLFTDFP DKAVKFLNK 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.530 175.510 0.033 0.000 1.280 29 N CA 0.000 53.062 53.050 0.020 0.000 0.885 29 N CB 0.000 38.489 38.487 0.003 0.000 1.341 30 E N 2.073 122.288 120.200 0.026 0.000 2.238 30 E HA -0.208 4.141 4.350 -0.001 0.000 0.219 30 E C -1.261 175.373 176.600 0.057 0.000 1.275 30 E CA 0.851 57.281 56.400 0.049 0.000 0.714 30 E CB -1.641 28.107 29.700 0.080 0.000 1.154 30 E HN 0.241 nan 8.360 nan 0.000 0.363 31 K N 1.694 122.095 120.400 0.001 0.000 2.310 31 K HA 0.290 4.609 4.320 -0.001 0.000 0.290 31 K C 0.896 177.479 176.600 -0.029 0.000 1.077 31 K CA 0.003 56.276 56.287 -0.024 0.000 0.922 31 K CB 0.302 32.676 32.500 -0.209 0.000 1.057 31 K HN 0.434 nan 8.250 nan 0.000 0.479 32 I N -0.799 119.812 120.570 0.068 0.000 2.918 32 I HA 0.494 4.663 4.170 -0.001 0.000 0.316 32 I C -0.382 175.790 176.117 0.090 0.000 1.001 32 I CA -1.170 60.170 61.300 0.068 0.000 1.142 32 I CB 1.479 39.542 38.000 0.105 0.000 1.356 32 I HN 0.034 nan 8.210 nan 0.000 0.524 33 V N 4.519 124.475 119.914 0.070 0.000 2.444 33 V HA 0.460 4.580 4.120 -0.001 0.000 0.294 33 V C -0.158 175.953 176.094 0.028 0.000 1.022 33 V CA -0.321 62.018 62.300 0.065 0.000 0.850 33 V CB 1.424 33.286 31.823 0.064 0.000 0.992 33 V HN 0.513 nan 8.190 nan 0.000 0.426 34 I N 3.910 124.427 120.570 -0.089 0.000 2.362 34 I HA 0.601 4.770 4.170 -0.001 0.000 0.289 34 I C 0.658 176.795 176.117 0.034 0.000 0.994 34 I CA -0.612 60.620 61.300 -0.112 0.000 1.158 34 I CB 1.802 39.394 38.000 -0.681 0.000 1.315 34 I HN 0.654 nan 8.210 nan 0.000 0.451 35 A N 5.918 128.813 122.820 0.124 0.000 2.410 35 A HA 0.068 4.388 4.320 -0.001 0.000 0.292 35 A C 0.194 177.886 177.584 0.181 0.000 1.232 35 A CA -0.124 51.999 52.037 0.143 0.000 0.893 35 A CB -0.487 18.590 19.000 0.128 0.000 1.131 35 A HN 0.790 nan 8.150 nan 0.000 0.530 36 H N 3.733 122.870 119.070 0.112 0.000 3.215 36 H HA 0.072 4.627 4.556 -0.001 0.000 0.253 36 H C 0.282 175.552 175.328 -0.097 0.000 1.102 36 H CA 0.520 56.622 56.048 0.089 0.000 1.482 36 H CB -0.180 29.638 29.762 0.093 0.000 1.542 36 H HN 0.897 nan 8.280 nan 0.000 0.498 37 R N 2.649 122.890 120.500 -0.432 0.000 3.770 37 R HA -0.235 4.104 4.340 -0.001 0.000 0.305 37 R C 0.898 176.979 176.300 -0.365 0.000 1.184 37 R CA 0.520 56.179 56.100 -0.735 0.000 0.823 37 R CB -1.958 27.728 30.300 -1.023 0.000 1.285 37 R HN 1.075 nan 8.270 nan 0.000 0.499 38 G N -0.540 108.192 108.800 -0.113 0.000 2.542 38 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.235 38 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.235 38 G C 0.006 174.879 174.900 -0.045 0.000 1.286 38 G CA 0.108 45.197 45.100 -0.019 0.000 0.904 38 G HN 0.886 nan 8.290 nan 0.000 0.577 39 A N 0.227 123.038 122.820 -0.015 0.000 3.118 39 A HA 0.613 4.932 4.320 -0.001 0.000 0.256 39 A C 1.843 179.312 177.584 -0.191 0.000 1.667 39 A CA 1.324 53.338 52.037 -0.038 0.000 1.338 39 A CB -0.865 18.238 19.000 0.171 0.000 1.127 39 A HN 2.209 nan 8.150 nan 0.000 0.634 40 S N -0.332 115.193 115.700 -0.291 0.000 2.469 40 S HA -0.088 4.381 4.470 -0.001 0.000 0.238 40 S C 1.649 175.949 174.600 -0.499 0.000 0.998 40 S CA 1.184 59.182 58.200 -0.336 0.000 0.957 40 S CB -0.306 62.710 63.200 -0.306 0.000 0.764 40 S HN 0.749 nan 8.310 nan 0.000 0.514 41 G N -0.683 107.558 108.800 -0.932 0.000 2.650 41 G HA2 0.145 4.104 3.960 -0.001 0.000 0.214 41 G HA3 0.145 4.104 3.960 -0.001 0.000 0.214 41 G C 0.842 175.285 174.900 -0.762 0.000 1.136 41 G CA 0.269 44.575 45.100 -1.322 0.000 0.789 41 G HN 0.687 nan 8.290 nan 0.000 0.536 42 Y N -1.238 118.956 120.300 -0.177 0.000 2.638 42 Y HA 0.488 5.037 4.550 -0.001 0.000 0.275 42 Y C 0.796 176.751 175.900 0.092 0.000 1.122 42 Y CA -0.570 57.545 58.100 0.026 0.000 1.266 42 Y CB 0.794 39.285 38.460 0.052 0.000 1.317 42 Y HN -0.105 nan 8.280 nan 0.000 0.501 43 L N 0.458 121.730 121.223 0.082 0.000 2.371 43 L HA 0.489 4.829 4.340 -0.001 0.000 0.262 43 L C -2.732 173.977 176.870 -0.269 0.000 1.006 43 L CA -2.465 52.287 54.840 -0.145 0.000 0.818 43 L CB 2.194 44.168 42.059 -0.140 0.000 1.354 43 L HN -0.312 nan 8.230 nan 0.000 0.415 44 P HA -0.071 nan 4.420 nan 0.000 0.261 44 P C -0.831 176.397 177.300 -0.120 0.000 1.173 44 P CA -0.011 62.907 63.100 -0.304 0.000 0.760 44 P CB 0.166 31.533 31.700 -0.554 0.000 0.783 45 E N 4.666 124.852 120.200 -0.022 0.000 2.534 45 E HA -0.206 4.143 4.350 -0.001 0.000 0.264 45 E C 0.061 176.583 176.600 -0.129 0.000 0.981 45 E CA 0.015 56.336 56.400 -0.132 0.000 0.948 45 E CB -0.149 29.445 29.700 -0.177 0.000 0.934 45 E HN 0.538 nan 8.360 nan 0.000 0.459 46 H N -0.824 118.160 119.070 -0.143 0.000 4.653 46 H HA -0.213 4.342 4.556 -0.001 0.000 0.118 46 H C 0.301 175.552 175.328 -0.129 0.000 0.678 46 H CA 1.665 57.616 56.048 -0.163 0.000 1.231 46 H CB -2.293 27.311 29.762 -0.262 0.000 0.721 46 H HN 0.875 nan 8.280 nan 0.000 0.541 47 T N 0.086 114.581 114.554 -0.099 0.000 2.937 47 T HA 0.233 4.582 4.350 -0.001 0.000 0.316 47 T C 2.056 176.722 174.700 -0.058 0.000 1.079 47 T CA 0.254 62.328 62.100 -0.044 0.000 1.131 47 T CB 0.812 69.689 68.868 0.016 0.000 1.000 47 T HN 0.282 nan 8.240 nan 0.000 0.549 48 L N 2.295 123.404 121.223 -0.189 0.000 2.081 48 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 48 L C -0.412 176.293 176.870 -0.275 0.000 1.080 48 L CA 1.466 55.969 54.840 -0.561 0.000 0.754 48 L CB -1.729 39.861 42.059 -0.782 0.000 0.893 48 L HN 0.558 nan 8.230 nan 0.000 0.433 49 P HA -0.154 nan 4.420 nan 0.000 0.216 49 P C 1.523 178.855 177.300 0.055 0.000 1.153 49 P CA 1.731 64.860 63.100 0.048 0.000 0.848 49 P CB 0.022 31.814 31.700 0.152 0.000 0.787 50 A N -0.386 122.442 122.820 0.012 0.000 1.969 50 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 50 A C 2.054 179.672 177.584 0.056 0.000 1.169 50 A CA 1.492 53.535 52.037 0.010 0.000 0.635 50 A CB -0.835 18.125 19.000 -0.066 0.000 0.810 50 A HN 0.042 nan 8.150 nan 0.000 0.445 51 K N 0.217 120.642 120.400 0.040 0.000 2.103 51 K HA 0.136 4.455 4.320 -0.001 0.000 0.204 51 K C 1.388 178.168 176.600 0.299 0.000 1.052 51 K CA 0.843 57.214 56.287 0.140 0.000 0.945 51 K CB -0.926 31.594 32.500 0.033 0.000 0.722 51 K HN 0.474 nan 8.250 nan 0.000 0.443 55 Y N 1.574 121.943 120.300 0.116 0.000 2.128 55 Y HA -0.043 4.506 4.550 -0.001 0.000 0.284 55 Y C 2.621 178.555 175.900 0.057 0.000 1.154 55 Y CA 2.630 60.782 58.100 0.086 0.000 1.149 55 Y CB -0.090 38.425 38.460 0.091 0.000 0.976 55 Y HN 0.415 nan 8.280 nan 0.000 0.505 56 A N -0.184 122.838 122.820 0.336 0.000 2.015 56 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 56 A C 1.942 179.599 177.584 0.122 0.000 1.163 56 A CA 1.682 53.848 52.037 0.215 0.000 0.646 56 A CB -0.538 18.555 19.000 0.155 0.000 0.806 56 A HN 0.682 nan 8.150 nan 0.000 0.448 57 Q N -1.768 118.101 119.800 0.116 0.000 2.451 57 Q HA 0.241 4.581 4.340 -0.001 0.000 0.206 57 Q C 1.063 177.094 176.000 0.052 0.000 0.947 57 Q CA 0.426 56.281 55.803 0.087 0.000 0.937 57 Q CB 0.169 28.980 28.738 0.122 0.000 1.025 57 Q HN 0.860 nan 8.270 nan 0.000 0.511 58 G N 0.296 109.106 108.800 0.017 0.000 2.168 58 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.197 58 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.197 58 G C 0.193 175.067 174.900 -0.042 0.000 0.997 58 G CA -0.241 44.840 45.100 -0.032 0.000 0.658 58 G HN 0.479 nan 8.290 nan 0.000 0.513 59 A N 0.329 123.140 122.820 -0.015 0.000 2.531 59 A HA 0.480 4.799 4.320 -0.001 0.000 0.236 59 A C 1.230 178.781 177.584 -0.055 0.000 1.062 59 A CA 1.016 53.058 52.037 0.008 0.000 0.760 59 A CB 0.262 19.300 19.000 0.063 0.000 0.995 59 A HN 0.276 nan 8.150 nan 0.000 0.501 60 D N -0.053 120.347 120.400 0.000 0.000 2.213 60 D HA 0.041 4.680 4.640 -0.001 0.000 0.205 60 D C -0.511 175.672 176.300 -0.195 0.000 0.961 60 D CA 1.632 55.592 54.000 -0.067 0.000 0.853 60 D CB 0.138 40.989 40.800 0.085 0.000 0.967 60 D HN 0.645 nan 8.370 nan 0.000 0.496 61 Y N -0.270 120.062 120.300 0.053 0.000 2.492 61 Y HA 0.404 4.954 4.550 -0.001 0.000 0.346 61 Y C -0.315 175.673 175.900 0.148 0.000 0.997 61 Y CA -0.848 57.336 58.100 0.141 0.000 1.025 61 Y CB 2.045 40.655 38.460 0.251 0.000 1.263 61 Y HN -0.333 nan 8.280 nan 0.000 0.454 62 L N 2.832 124.257 121.223 0.337 0.000 2.296 62 L HA 0.449 4.788 4.340 -0.001 0.000 0.286 62 L C -0.184 176.895 176.870 0.349 0.000 1.023 62 L CA -0.693 54.324 54.840 0.295 0.000 0.812 62 L CB 1.669 43.901 42.059 0.288 0.000 1.223 62 L HN 0.605 nan 8.230 nan 0.000 0.421 63 E N 2.675 123.056 120.200 0.302 0.000 2.249 63 E HA 0.307 4.656 4.350 -0.001 0.000 0.280 63 E C -1.227 175.553 176.600 0.301 0.000 1.016 63 E CA -0.619 55.972 56.400 0.319 0.000 0.830 63 E CB 1.428 31.286 29.700 0.262 0.000 1.081 63 E HN 0.486 nan 8.360 nan 0.000 0.395 64 Q N 1.981 121.941 119.800 0.267 0.000 2.345 64 Q HA 0.409 4.748 4.340 -0.001 0.000 0.268 64 Q C -1.276 174.722 176.000 -0.004 0.000 1.054 64 Q CA -0.591 55.296 55.803 0.140 0.000 0.835 64 Q CB 1.938 30.715 28.738 0.064 0.000 1.339 64 Q HN 0.338 nan 8.270 nan 0.000 0.447 65 D N 1.401 121.659 120.400 -0.237 0.000 2.362 65 D HA 0.508 5.148 4.640 -0.001 0.000 0.247 65 D C -0.877 175.237 176.300 -0.310 0.000 1.050 65 D CA -0.296 53.594 54.000 -0.183 0.000 0.839 65 D CB 1.545 42.315 40.800 -0.049 0.000 1.283 65 D HN 0.325 nan 8.370 nan 0.000 0.477 66 L N 1.823 122.888 121.223 -0.262 0.000 2.385 66 L HA 0.629 4.968 4.340 -0.001 0.000 0.273 66 L C 0.090 176.831 176.870 -0.216 0.000 0.990 66 L CA -1.013 53.644 54.840 -0.305 0.000 0.821 66 L CB 1.900 43.686 42.059 -0.455 0.000 1.279 66 L HN 0.162 nan 8.230 nan 0.000 0.412 70 K N 0.322 120.754 120.400 0.053 0.000 2.057 70 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 70 K C 0.907 177.510 176.600 0.005 0.000 1.049 70 K CA 2.229 58.520 56.287 0.006 0.000 0.931 70 K CB -0.458 32.022 32.500 -0.034 0.000 0.714 70 K HN 0.758 nan 8.250 nan 0.000 0.440 71 D N 0.743 121.154 120.400 0.019 0.000 2.413 71 D HA -0.034 4.605 4.640 -0.001 0.000 0.237 71 D C -0.601 175.714 176.300 0.025 0.000 1.171 71 D CA 0.109 54.120 54.000 0.018 0.000 0.839 71 D CB -0.299 40.515 40.800 0.023 0.000 0.950 71 D HN 0.119 nan 8.370 nan 0.000 0.499 72 D N -0.189 120.226 120.400 0.026 0.000 2.772 72 D HA -0.170 4.469 4.640 -0.001 0.000 0.233 72 D C -0.496 175.826 176.300 0.035 0.000 1.143 72 D CA 0.557 54.574 54.000 0.028 0.000 0.700 72 D CB -1.545 39.267 40.800 0.019 0.000 1.076 72 D HN 0.489 nan 8.370 nan 0.000 0.430 73 N N 0.146 118.871 118.700 0.043 0.000 2.489 73 N HA 0.453 5.193 4.740 -0.001 0.000 0.284 73 N C 0.320 175.854 175.510 0.042 0.000 1.158 73 N CA -0.455 52.626 53.050 0.052 0.000 0.965 73 N CB 1.326 39.847 38.487 0.056 0.000 1.195 73 N HN 0.097 nan 8.380 nan 0.000 0.506 74 L N 2.034 123.290 121.223 0.055 0.000 2.262 74 L HA 0.335 4.674 4.340 -0.001 0.000 0.288 74 L C -0.024 176.858 176.870 0.020 0.000 1.035 74 L CA -0.785 54.067 54.840 0.019 0.000 0.820 74 L CB 1.087 43.180 42.059 0.056 0.000 1.204 74 L HN 0.251 nan 8.230 nan 0.000 0.424 75 V N 1.909 121.797 119.914 -0.043 0.000 2.881 75 V HA 0.539 4.658 4.120 -0.001 0.000 0.316 75 V C -0.029 175.943 176.094 -0.204 0.000 1.070 75 V CA -0.830 61.414 62.300 -0.094 0.000 0.976 75 V CB 1.992 33.765 31.823 -0.083 0.000 1.038 75 V HN 0.304 nan 8.190 nan 0.000 0.446 76 V N 4.639 124.348 119.914 -0.342 0.000 2.353 76 V HA 0.496 4.615 4.120 -0.001 0.000 0.264 76 V C -0.060 175.712 176.094 -0.537 0.000 1.049 76 V CA 0.020 62.013 62.300 -0.512 0.000 0.896 76 V CB 0.029 31.486 31.823 -0.610 0.000 1.025 76 V HN 0.722 nan 8.190 nan 0.000 0.475 77 L N 4.290 125.278 121.223 -0.392 0.000 2.482 77 L HA 0.470 4.809 4.340 -0.001 0.000 0.263 77 L C 1.316 178.149 176.870 -0.061 0.000 0.957 77 L CA -0.803 53.949 54.840 -0.147 0.000 0.836 77 L CB 2.422 44.441 42.059 -0.066 0.000 1.324 77 L HN 0.777 nan 8.230 nan 0.000 0.406 78 H N 0.698 119.792 119.070 0.039 0.000 2.457 78 H HA -0.061 4.494 4.556 -0.001 0.000 0.297 78 H C -0.479 174.869 175.328 0.033 0.000 1.092 78 H CA 1.543 57.635 56.048 0.073 0.000 1.309 78 H CB 0.089 29.911 29.762 0.100 0.000 1.382 78 H HN 0.743 nan 8.280 nan 0.000 0.535 79 D N -1.197 118.916 120.400 -0.479 0.000 2.759 79 D HA 0.021 4.660 4.640 -0.001 0.000 0.321 79 D C 0.412 176.566 176.300 -0.245 0.000 1.267 79 D CA -0.482 53.326 54.000 -0.320 0.000 0.933 79 D CB -0.335 40.239 40.800 -0.377 0.000 1.431 79 D HN 0.415 nan 8.370 nan 0.000 0.504 80 H N -2.359 116.432 119.070 -0.465 0.000 2.556 80 H HA 0.263 4.818 4.556 -0.001 0.000 0.273 80 H C -0.504 174.427 175.328 -0.661 0.000 1.030 80 H CA -0.128 55.587 56.048 -0.554 0.000 1.156 80 H CB -0.519 28.738 29.762 -0.841 0.000 1.326 80 H HN 0.129 nan 8.280 nan 0.000 0.609 81 Y N 0.127 120.078 120.300 -0.582 0.000 2.457 81 Y HA 0.341 4.891 4.550 -0.001 0.000 0.333 81 Y C 0.685 176.424 175.900 -0.267 0.000 1.119 81 Y CA -1.130 56.653 58.100 -0.528 0.000 1.143 81 Y CB 1.752 39.850 38.460 -0.604 0.000 1.230 81 Y HN -0.001 nan 8.280 nan 0.000 0.469 82 L N 0.559 121.784 121.223 0.003 0.000 2.672 82 L HA 0.081 4.420 4.340 -0.001 0.000 0.236 82 L C 0.835 177.678 176.870 -0.045 0.000 1.092 82 L CA 0.201 55.030 54.840 -0.019 0.000 0.887 82 L CB 0.173 42.187 42.059 -0.075 0.000 1.168 82 L HN 0.675 nan 8.230 nan 0.000 0.502 83 D N -0.655 119.733 120.400 -0.019 0.000 2.324 83 D HA -0.079 4.560 4.640 -0.001 0.000 0.235 83 D C 1.408 177.593 176.300 -0.191 0.000 1.095 83 D CA 0.265 54.246 54.000 -0.033 0.000 0.871 83 D CB 0.108 40.985 40.800 0.128 0.000 0.906 83 D HN 0.047 nan 8.370 nan 0.000 0.522 84 R N 0.139 120.388 120.500 -0.420 0.000 2.549 84 R HA 0.180 4.519 4.340 -0.001 0.000 0.344 84 R C 0.828 176.465 176.300 -1.105 0.000 0.979 84 R CA 0.327 55.824 56.100 -1.006 0.000 1.140 84 R CB 1.230 31.167 30.300 -0.604 0.000 1.377 84 R HN 0.276 nan 8.270 nan 0.000 0.541 85 V N -3.238 116.340 119.914 -0.560 0.000 3.440 85 V HA 0.319 4.439 4.120 -0.001 0.000 0.301 85 V C 0.085 175.942 176.094 -0.395 0.000 1.555 85 V CA 0.220 62.218 62.300 -0.503 0.000 1.095 85 V CB 0.691 32.267 31.823 -0.412 0.000 0.936 85 V HN 0.129 nan 8.190 nan 0.000 0.452 86 T N -2.300 112.209 114.554 -0.075 0.000 2.787 86 T HA 0.496 4.845 4.350 -0.001 0.000 0.297 86 T C -0.667 174.066 174.700 0.055 0.000 1.221 86 T CA 0.416 62.512 62.100 -0.005 0.000 1.006 86 T CB 1.869 70.746 68.868 0.015 0.000 1.328 86 T HN 0.270 nan 8.240 nan 0.000 0.509 87 D N 0.628 121.029 120.400 0.001 0.000 2.538 87 D HA 0.103 4.742 4.640 -0.001 0.000 0.234 87 D C 1.561 177.800 176.300 -0.103 0.000 1.191 87 D CA -0.415 53.556 54.000 -0.048 0.000 0.828 87 D CB -0.024 40.744 40.800 -0.053 0.000 0.981 87 D HN 0.308 nan 8.370 nan 0.000 0.490 88 V N 0.623 120.452 119.914 -0.142 0.000 2.469 88 V HA -0.276 3.843 4.120 -0.001 0.000 0.251 88 V C 2.249 178.090 176.094 -0.420 0.000 1.064 88 V CA 2.214 64.377 62.300 -0.229 0.000 1.066 88 V CB -0.428 31.182 31.823 -0.355 0.000 0.667 88 V HN 0.379 nan 8.190 nan 0.000 0.461 89 A N -0.693 121.800 122.820 -0.545 0.000 1.902 89 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 89 A C 1.990 179.458 177.584 -0.194 0.000 1.181 89 A CA 1.948 53.644 52.037 -0.568 0.000 0.623 89 A CB -0.617 18.210 19.000 -0.289 0.000 0.818 89 A HN 0.615 nan 8.150 nan 0.000 0.443 90 D N -0.980 119.332 120.400 -0.147 0.000 2.194 90 D HA -0.035 4.604 4.640 -0.001 0.000 0.204 90 D C 2.174 178.400 176.300 -0.123 0.000 0.964 90 D CA 0.568 54.508 54.000 -0.100 0.000 0.846 90 D CB -0.197 40.545 40.800 -0.097 0.000 0.962 90 D HN 0.217 nan 8.370 nan 0.000 0.490 91 R N -0.378 120.020 120.500 -0.170 0.000 2.093 91 R HA 0.044 4.384 4.340 -0.001 0.000 0.224 91 R C 0.366 176.326 176.300 -0.567 0.000 1.101 91 R CA 0.520 56.412 56.100 -0.346 0.000 0.979 91 R CB -0.031 30.073 30.300 -0.327 0.000 0.877 91 R HN 0.212 nan 8.270 nan 0.000 0.441 92 F N 0.793 120.768 119.950 0.042 0.000 2.593 92 F HA 0.274 4.800 4.527 -0.002 0.000 0.336 92 F C -1.521 174.442 175.800 0.271 0.000 1.491 92 F CA -1.795 56.323 58.000 0.197 0.000 1.114 92 F CB 1.496 40.736 39.000 0.401 0.000 1.468 92 F HN -0.121 nan 8.300 nan 0.000 0.579 93 P HA -0.213 nan 4.420 nan 0.000 0.217 93 P C 0.292 177.804 177.300 0.353 0.000 1.148 93 P CA 1.736 65.007 63.100 0.286 0.000 0.834 93 P CB 0.400 32.188 31.700 0.146 0.000 0.783 94 D N -1.074 119.508 120.400 0.304 0.000 2.427 94 D HA 0.085 4.724 4.640 -0.001 0.000 0.224 94 D C 1.272 177.695 176.300 0.206 0.000 1.157 94 D CA -0.086 54.043 54.000 0.216 0.000 0.828 94 D CB 0.221 41.108 40.800 0.144 0.000 0.974 94 D HN 0.140 nan 8.370 nan 0.000 0.498 95 R N 0.495 121.206 120.500 0.352 0.000 2.393 95 R HA 0.282 4.621 4.340 -0.001 0.000 0.244 95 R C 0.614 176.961 176.300 0.079 0.000 0.920 95 R CA -0.211 56.034 56.100 0.241 0.000 1.076 95 R CB 0.517 31.048 30.300 0.385 0.000 1.119 95 R HN 0.026 nan 8.270 nan 0.000 0.524 96 A N 1.401 124.092 122.820 -0.216 0.000 2.366 96 A HA 0.348 4.667 4.320 -0.001 0.000 0.249 96 A C 0.495 177.973 177.584 -0.176 0.000 1.084 96 A CA -0.234 51.466 52.037 -0.562 0.000 0.794 96 A CB 0.669 19.129 19.000 -0.899 0.000 1.034 96 A HN 0.134 nan 8.150 nan 0.000 0.491 97 R N -0.101 120.358 120.500 -0.069 0.000 2.574 97 R HA 0.191 4.530 4.340 -0.001 0.000 0.266 97 R C 0.909 177.198 176.300 -0.018 0.000 1.157 97 R CA -0.557 55.524 56.100 -0.032 0.000 1.187 97 R CB 0.378 30.654 30.300 -0.041 0.000 1.179 97 R HN 0.777 nan 8.270 nan 0.000 0.600 98 K N 0.893 121.282 120.400 -0.017 0.000 2.218 98 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 98 K C 1.016 177.630 176.600 0.024 0.000 1.046 98 K CA 1.880 58.166 56.287 -0.001 0.000 0.933 98 K CB -0.108 32.389 32.500 -0.004 0.000 0.728 98 K HN 0.567 nan 8.250 nan 0.000 0.454 99 D N -0.958 119.477 120.400 0.059 0.000 2.340 99 D HA 0.015 4.654 4.640 -0.001 0.000 0.220 99 D C 1.093 177.430 176.300 0.062 0.000 1.039 99 D CA 0.748 54.796 54.000 0.080 0.000 0.866 99 D CB 0.149 41.034 40.800 0.142 0.000 0.913 99 D HN 0.257 nan 8.370 nan 0.000 0.523 100 G N 0.115 108.932 108.800 0.028 0.000 2.176 100 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 100 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 100 G C 0.216 175.089 174.900 -0.045 0.000 0.979 100 G CA -0.162 44.930 45.100 -0.014 0.000 0.641 100 G HN 0.342 nan 8.290 nan 0.000 0.530 101 R N -0.544 119.974 120.500 0.030 0.000 2.536 101 R HA 0.606 4.945 4.340 -0.001 0.000 0.279 101 R C -0.725 175.586 176.300 0.018 0.000 1.001 101 R CA -0.841 55.288 56.100 0.047 0.000 1.027 101 R CB 0.460 30.803 30.300 0.073 0.000 1.096 101 R HN 0.237 nan 8.270 nan 0.000 0.502 102 Y N 1.218 121.604 120.300 0.144 0.000 2.342 102 Y HA 0.302 4.852 4.550 -0.001 0.000 0.338 102 Y C -0.239 175.741 175.900 0.133 0.000 0.965 102 Y CA -0.490 57.764 58.100 0.257 0.000 1.159 102 Y CB 0.889 39.459 38.460 0.184 0.000 1.157 102 Y HN 0.377 nan 8.280 nan 0.000 0.486 103 Y N 0.903 121.379 120.300 0.294 0.000 2.320 103 Y HA 0.404 4.953 4.550 -0.002 0.000 0.334 103 Y C 1.198 177.248 175.900 0.251 0.000 1.055 103 Y CA -0.639 57.532 58.100 0.119 0.000 1.143 103 Y CB 1.728 40.219 38.460 0.051 0.000 1.193 103 Y HN 0.797 nan 8.280 nan 0.000 0.477 104 A N 3.404 126.357 122.820 0.222 0.000 1.940 104 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 104 A C 1.963 179.715 177.584 0.280 0.000 1.176 104 A CA 1.619 53.791 52.037 0.226 0.000 0.631 104 A CB -0.706 18.352 19.000 0.096 0.000 0.814 104 A HN 0.968 nan 8.150 nan 0.000 0.446 105 I N -0.535 120.189 120.570 0.257 0.000 2.850 105 I HA -0.178 3.991 4.170 -0.001 0.000 0.266 105 I C 0.611 176.779 176.117 0.085 0.000 1.257 105 I CA 1.199 62.600 61.300 0.167 0.000 1.465 105 I CB -0.087 37.998 38.000 0.142 0.000 1.091 105 I HN 0.222 nan 8.210 nan 0.000 0.467 106 D N -0.210 120.254 120.400 0.107 0.000 2.349 106 D HA 0.121 4.760 4.640 -0.001 0.000 0.214 106 D C -0.228 175.792 176.300 -0.466 0.000 1.063 106 D CA 0.471 54.363 54.000 -0.180 0.000 0.847 106 D CB 0.250 40.890 40.800 -0.267 0.000 0.933 106 D HN 0.138 nan 8.370 nan 0.000 0.513 107 F N 0.407 120.334 119.950 -0.039 0.000 2.522 107 F HA 0.255 4.781 4.527 -0.002 0.000 0.324 107 F C 1.088 176.850 175.800 -0.064 0.000 1.077 107 F CA -1.195 56.741 58.000 -0.106 0.000 0.944 107 F CB 1.287 40.194 39.000 -0.155 0.000 1.175 107 F HN -0.357 nan 8.300 nan 0.000 0.468 108 T N -0.259 114.351 114.554 0.093 0.000 2.828 108 T HA 0.159 4.508 4.350 -0.001 0.000 0.290 108 T C 0.953 175.709 174.700 0.092 0.000 1.019 108 T CA -0.695 61.446 62.100 0.068 0.000 1.031 108 T CB 0.935 69.830 68.868 0.045 0.000 1.001 108 T HN 0.616 nan 8.240 nan 0.000 0.531 109 L N 0.685 121.952 121.223 0.073 0.000 2.079 109 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 109 L C 1.847 178.762 176.870 0.075 0.000 1.081 109 L CA 1.951 56.832 54.840 0.068 0.000 0.752 109 L CB -1.186 40.908 42.059 0.059 0.000 0.896 109 L HN 0.719 nan 8.230 nan 0.000 0.433 110 D N -0.258 120.189 120.400 0.079 0.000 2.097 110 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 110 D C 2.105 178.479 176.300 0.124 0.000 0.989 110 D CA 1.536 55.591 54.000 0.091 0.000 0.827 110 D CB -0.047 40.806 40.800 0.087 0.000 0.966 110 D HN 0.530 nan 8.370 nan 0.000 0.456 111 E N 0.147 120.428 120.200 0.136 0.000 2.058 111 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 111 E C 2.347 179.037 176.600 0.151 0.000 0.997 111 E CA 0.561 57.073 56.400 0.186 0.000 0.801 111 E CB -0.086 29.645 29.700 0.051 0.000 0.746 111 E HN 0.312 nan 8.360 nan 0.000 0.450 112 I N 1.116 121.733 120.570 0.078 0.000 2.226 112 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 112 I C 2.282 178.440 176.117 0.070 0.000 1.100 112 I CA 1.193 62.513 61.300 0.034 0.000 1.374 112 I CB -0.139 37.879 38.000 0.028 0.000 1.057 112 I HN -0.003 nan 8.210 nan 0.000 0.413 113 K N 0.409 120.857 120.400 0.079 0.000 2.283 113 K HA -0.124 4.196 4.320 -0.001 0.000 0.202 113 K C 2.095 178.750 176.600 0.092 0.000 1.048 113 K CA 1.505 57.839 56.287 0.077 0.000 0.948 113 K CB -0.094 32.448 32.500 0.070 0.000 0.742 113 K HN 0.378 nan 8.250 nan 0.000 0.458 114 S N 0.207 115.980 115.700 0.120 0.000 2.527 114 S HA 0.053 4.522 4.470 -0.001 0.000 0.222 114 S C 0.751 175.415 174.600 0.108 0.000 0.985 114 S CA -0.189 58.083 58.200 0.119 0.000 0.921 114 S CB -0.206 63.093 63.200 0.164 0.000 0.772 114 S HN 0.059 nan 8.310 nan 0.000 0.529 115 L N 1.422 122.717 121.223 0.119 0.000 2.453 115 L HA 0.382 4.721 4.340 -0.001 0.000 0.261 115 L C 0.470 177.406 176.870 0.110 0.000 1.179 115 L CA -0.398 54.502 54.840 0.100 0.000 0.813 115 L CB 0.464 42.575 42.059 0.087 0.000 1.110 115 L HN 0.062 nan 8.230 nan 0.000 0.466 116 K N 1.578 122.035 120.400 0.096 0.000 2.234 116 K HA 0.308 4.627 4.320 -0.001 0.000 0.277 116 K C -0.880 175.828 176.600 0.179 0.000 1.038 116 K CA -0.474 55.892 56.287 0.131 0.000 0.888 116 K CB 1.059 33.610 32.500 0.084 0.000 1.091 116 K HN 0.225 nan 8.250 nan 0.000 0.467 117 F N 1.987 122.010 119.950 0.122 0.000 2.375 117 F HA 0.267 4.794 4.527 -0.001 0.000 0.333 117 F C 0.368 176.257 175.800 0.147 0.000 1.104 117 F CA 0.395 58.466 58.000 0.117 0.000 1.149 117 F CB 1.456 40.522 39.000 0.109 0.000 1.190 117 F HN 0.362 nan 8.300 nan 0.000 0.533 118 T N 3.466 117.653 114.554 -0.611 0.000 2.883 118 T HA 0.285 4.634 4.350 -0.001 0.000 0.301 118 T C -1.234 173.211 174.700 -0.425 0.000 1.158 118 T CA -0.725 61.205 62.100 -0.283 0.000 1.007 118 T CB 1.218 70.055 68.868 -0.051 0.000 1.186 118 T HN 0.692 nan 8.240 nan 0.000 0.499 119 E N 1.454 121.572 120.200 -0.136 0.000 2.481 119 E HA 0.399 4.748 4.350 -0.001 0.000 0.263 119 E C 0.746 177.307 176.600 -0.066 0.000 0.992 119 E CA 0.527 56.883 56.400 -0.073 0.000 0.938 119 E CB 0.172 29.917 29.700 0.075 0.000 0.933 119 E HN 0.827 nan 8.360 nan 0.000 0.453 120 G N 3.434 112.160 108.800 -0.122 0.000 2.484 120 G HA2 0.352 4.311 3.960 -0.001 0.000 0.235 120 G HA3 0.352 4.311 3.960 -0.001 0.000 0.235 120 G C -0.667 174.207 174.900 -0.042 0.000 1.282 120 G CA 0.116 45.104 45.100 -0.186 0.000 0.857 120 G HN 0.505 nan 8.290 nan 0.000 0.571 121 F N -0.667 119.207 119.950 -0.127 0.000 2.629 121 F HA 0.696 5.222 4.527 -0.002 0.000 0.316 121 F C -0.630 175.102 175.800 -0.113 0.000 1.081 121 F CA -1.674 56.259 58.000 -0.111 0.000 0.954 121 F CB 1.548 40.486 39.000 -0.102 0.000 1.337 121 F HN 0.306 nan 8.300 nan 0.000 0.474 122 D N 1.207 121.690 120.400 0.138 0.000 2.414 122 D HA 0.466 5.105 4.640 -0.001 0.000 0.241 122 D C -0.773 175.618 176.300 0.151 0.000 1.008 122 D CA -0.162 53.863 54.000 0.042 0.000 1.001 122 D CB 2.679 43.455 40.800 -0.041 0.000 1.277 122 D HN 0.288 nan 8.370 nan 0.000 0.538 123 I N 1.102 121.717 120.570 0.074 0.000 2.339 123 I HA 0.214 4.383 4.170 -0.001 0.000 0.290 123 I C 0.204 176.327 176.117 0.010 0.000 0.994 123 I CA -0.336 61.001 61.300 0.062 0.000 1.191 123 I CB 0.941 38.974 38.000 0.055 0.000 1.343 123 I HN 0.348 nan 8.210 nan 0.000 0.458 124 E N 7.147 127.346 120.200 -0.000 0.000 2.216 124 E HA 0.272 4.621 4.350 -0.001 0.000 0.260 124 E C -0.558 176.032 176.600 -0.017 0.000 0.880 124 E CA -0.402 55.989 56.400 -0.015 0.000 0.765 124 E CB 0.690 30.377 29.700 -0.022 0.000 1.174 124 E HN 0.509 nan 8.360 nan 0.000 0.417 125 N N 3.520 122.210 118.700 -0.016 0.000 2.725 125 N HA -0.231 4.508 4.740 -0.001 0.000 0.251 125 N C 0.643 176.144 175.510 -0.014 0.000 1.031 125 N CA 1.424 54.465 53.050 -0.015 0.000 0.720 125 N CB -1.388 37.089 38.487 -0.017 0.000 0.930 125 N HN 0.997 nan 8.380 nan 0.000 0.543 126 G N -1.112 107.682 108.800 -0.010 0.000 2.189 126 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.267 126 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.267 126 G C 0.058 174.944 174.900 -0.022 0.000 0.975 126 G CA 1.142 46.236 45.100 -0.009 0.000 0.644 126 G HN 0.705 nan 8.290 nan 0.000 0.537 127 K N 0.463 120.846 120.400 -0.028 0.000 2.203 127 K HA 0.559 4.878 4.320 -0.001 0.000 0.251 127 K C 0.135 176.700 176.600 -0.059 0.000 0.944 127 K CA -0.933 55.323 56.287 -0.052 0.000 0.829 127 K CB 0.819 33.289 32.500 -0.050 0.000 1.125 127 K HN 0.093 nan 8.250 nan 0.000 0.430 128 K N 2.164 122.488 120.400 -0.127 0.000 2.339 128 K HA 0.223 4.542 4.320 -0.001 0.000 0.286 128 K C -0.902 175.636 176.600 -0.104 0.000 1.050 128 K CA -0.474 55.705 56.287 -0.181 0.000 0.956 128 K CB 1.199 33.364 32.500 -0.558 0.000 0.990 128 K HN 0.215 nan 8.250 nan 0.000 0.475 129 V N 3.162 123.075 119.914 -0.001 0.000 2.588 129 V HA 0.140 4.259 4.120 -0.001 0.000 0.304 129 V C -0.193 175.930 176.094 0.049 0.000 1.042 129 V CA -1.030 61.269 62.300 -0.001 0.000 0.877 129 V CB 1.578 33.393 31.823 -0.014 0.000 0.996 129 V HN 0.734 nan 8.190 nan 0.000 0.425 130 Q N 1.798 121.615 119.800 0.029 0.000 2.274 130 Q HA 0.076 4.415 4.340 -0.001 0.000 0.280 130 Q C 1.049 177.047 176.000 -0.002 0.000 1.047 130 Q CA 0.400 56.234 55.803 0.051 0.000 0.907 130 Q CB 1.063 29.826 28.738 0.041 0.000 1.171 130 Q HN 0.912 nan 8.270 nan 0.000 0.381 131 T N 3.746 118.280 114.554 -0.033 0.000 2.746 131 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 131 T C -0.310 174.187 174.700 -0.338 0.000 1.039 131 T CA 1.367 63.340 62.100 -0.210 0.000 1.142 131 T CB -0.048 68.651 68.868 -0.282 0.000 0.866 131 T HN 0.503 nan 8.240 nan 0.000 0.444 132 Y N 1.616 121.911 120.300 -0.008 0.000 2.712 132 Y HA 0.297 4.847 4.550 -0.001 0.000 0.328 132 Y C -1.712 174.198 175.900 0.016 0.000 0.995 132 Y CA -2.995 55.109 58.100 0.007 0.000 1.283 132 Y CB 1.363 39.831 38.460 0.013 0.000 1.092 132 Y HN 0.031 nan 8.280 nan 0.000 0.519 133 P HA -0.180 nan 4.420 nan 0.000 0.217 133 P C 1.414 178.767 177.300 0.088 0.000 1.148 133 P CA 1.693 64.837 63.100 0.073 0.000 0.828 133 P CB 0.341 32.063 31.700 0.037 0.000 0.783 134 G N -0.878 107.998 108.800 0.127 0.000 2.848 134 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.208 134 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.208 134 G C 1.036 176.019 174.900 0.138 0.000 1.152 134 G CA -0.160 45.012 45.100 0.120 0.000 0.789 134 G HN 0.261 nan 8.290 nan 0.000 0.531 135 R N -1.224 119.361 120.500 0.143 0.000 2.519 135 R HA 0.378 4.717 4.340 -0.001 0.000 0.244 135 R C -0.329 176.049 176.300 0.131 0.000 1.241 135 R CA -1.030 55.150 56.100 0.133 0.000 1.120 135 R CB 0.338 30.689 30.300 0.084 0.000 1.333 135 R HN 0.128 nan 8.270 nan 0.000 0.587 136 F N 2.155 122.124 119.950 0.033 0.000 2.629 136 F HA -0.002 4.524 4.527 -0.001 0.000 0.377 136 F C -1.753 174.063 175.800 0.027 0.000 1.101 136 F CA -0.788 57.231 58.000 0.031 0.000 1.301 136 F CB 0.251 39.233 39.000 -0.031 0.000 1.062 136 F HN 0.252 nan 8.300 nan 0.000 0.583 140 K N 1.426 121.981 120.400 0.259 0.000 2.168 140 K HA 0.602 4.922 4.320 -0.001 0.000 0.258 140 K C 1.030 177.896 176.600 0.443 0.000 1.010 140 K CA 0.577 57.035 56.287 0.284 0.000 0.929 140 K CB 1.282 33.894 32.500 0.186 0.000 0.998 140 K HN 0.344 nan 8.250 nan 0.000 0.479 141 S N 0.184 116.047 115.700 0.271 0.000 3.330 141 S HA -0.318 4.152 4.470 -0.001 0.000 0.630 141 S C -0.676 173.925 174.600 0.001 0.000 2.776 141 S CA 1.445 59.725 58.200 0.133 0.000 3.494 141 S CB -0.702 62.600 63.200 0.171 0.000 0.291 141 S HN 0.863 nan 8.310 nan 0.000 1.451 142 D N -0.002 120.198 120.400 -0.332 0.000 2.736 142 D HA 0.663 5.302 4.640 -0.001 0.000 0.243 142 D C -1.157 174.781 176.300 -0.604 0.000 1.304 142 D CA -0.327 53.508 54.000 -0.275 0.000 0.934 142 D CB 0.528 41.231 40.800 -0.162 0.000 1.382 142 D HN 0.349 nan 8.370 nan 0.000 0.571 143 F N 2.175 122.171 119.950 0.078 0.000 2.620 143 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 143 F C 0.471 176.357 175.800 0.143 0.000 1.069 143 F CA -0.882 57.173 58.000 0.092 0.000 0.953 143 F CB 1.796 40.886 39.000 0.151 0.000 1.322 143 F HN 0.221 nan 8.300 nan 0.000 0.479 144 R N -0.485 120.179 120.500 0.272 0.000 2.766 144 R HA 0.792 5.131 4.340 -0.001 0.000 0.270 144 R C -2.196 174.081 176.300 -0.039 0.000 1.035 144 R CA -1.016 55.182 56.100 0.164 0.000 0.911 144 R CB 1.257 31.619 30.300 0.103 0.000 1.243 144 R HN 0.345 nan 8.270 nan 0.000 0.460 145 V N 1.694 121.575 119.914 -0.054 0.000 2.509 145 V HA 0.304 4.423 4.120 -0.001 0.000 0.284 145 V C -0.295 175.728 176.094 -0.119 0.000 1.047 145 V CA -0.403 61.768 62.300 -0.215 0.000 0.952 145 V CB 0.684 32.440 31.823 -0.112 0.000 0.988 145 V HN 0.917 nan 8.190 nan 0.000 0.469 146 H N 0.577 119.573 119.070 -0.122 0.000 2.864 146 H HA 0.814 5.369 4.556 -0.001 0.000 0.354 146 H C 0.018 175.314 175.328 -0.053 0.000 1.208 146 H CA -0.548 55.454 56.048 -0.077 0.000 1.191 146 H CB 1.090 30.791 29.762 -0.102 0.000 1.889 146 H HN 0.614 nan 8.280 nan 0.000 0.574 147 T N -1.766 112.886 114.554 0.164 0.000 2.874 147 T HA 0.106 4.455 4.350 -0.001 0.000 0.281 147 T C 0.746 175.596 174.700 0.251 0.000 0.994 147 T CA -0.648 61.533 62.100 0.135 0.000 1.015 147 T CB 0.586 69.524 68.868 0.115 0.000 1.028 147 T HN 0.508 nan 8.240 nan 0.000 0.523 148 F N 1.570 121.522 119.950 0.003 0.000 2.095 148 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 148 F C 2.137 177.906 175.800 -0.052 0.000 1.104 148 F CA 1.680 59.669 58.000 -0.018 0.000 1.232 148 F CB -1.036 37.939 39.000 -0.040 0.000 0.987 148 F HN 0.760 nan 8.300 nan 0.000 0.475 149 E N 0.394 120.559 120.200 -0.059 0.000 2.070 149 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 149 E C 2.121 178.597 176.600 -0.206 0.000 1.004 149 E CA 1.997 58.242 56.400 -0.258 0.000 0.805 149 E CB -0.403 29.304 29.700 0.012 0.000 0.744 149 E HN 0.544 nan 8.360 nan 0.000 0.451 150 E N 0.181 120.362 120.200 -0.031 0.000 2.110 150 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 150 E C 2.074 178.628 176.600 -0.078 0.000 0.988 150 E CA 1.114 57.498 56.400 -0.026 0.000 0.804 150 E CB -0.030 29.682 29.700 0.019 0.000 0.745 150 E HN 0.316 nan 8.360 nan 0.000 0.458 151 E N 0.878 121.048 120.200 -0.050 0.000 2.072 151 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 151 E C 2.050 178.651 176.600 0.001 0.000 0.982 151 E CA 0.681 57.052 56.400 -0.048 0.000 0.803 151 E CB 0.021 29.816 29.700 0.158 0.000 0.755 151 E HN 0.189 nan 8.360 nan 0.000 0.453 152 I N 1.277 121.718 120.570 -0.215 0.000 2.208 152 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 152 I C 2.148 178.167 176.117 -0.164 0.000 1.097 152 I CA 1.455 62.577 61.300 -0.298 0.000 1.363 152 I CB -0.327 37.209 38.000 -0.773 0.000 1.051 152 I HN 0.193 nan 8.210 nan 0.000 0.413 153 E N 0.219 120.308 120.200 -0.185 0.000 2.204 153 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 153 E C 1.992 178.605 176.600 0.021 0.000 0.989 153 E CA 1.059 57.439 56.400 -0.035 0.000 0.824 153 E CB -0.158 29.547 29.700 0.009 0.000 0.756 153 E HN 0.451 nan 8.360 nan 0.000 0.477 154 F N 1.239 121.121 119.950 -0.113 0.000 2.084 154 F HA -0.195 4.332 4.527 -0.001 0.000 0.296 154 F C 2.106 177.857 175.800 -0.082 0.000 1.111 154 F CA 1.127 59.061 58.000 -0.110 0.000 1.224 154 F CB -0.262 38.648 39.000 -0.150 0.000 0.991 154 F HN -0.228 nan 8.300 nan 0.000 0.471 155 V N 0.531 120.476 119.914 0.052 0.000 2.358 155 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 155 V C 2.278 178.379 176.094 0.013 0.000 1.047 155 V CA 2.191 64.512 62.300 0.035 0.000 1.035 155 V CB -0.862 31.090 31.823 0.216 0.000 0.658 155 V HN 0.401 nan 8.190 nan 0.000 0.452 156 Q N 0.079 119.901 119.800 0.037 0.000 2.167 156 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 156 Q C 2.381 178.383 176.000 0.003 0.000 0.970 156 Q CA 1.519 57.351 55.803 0.049 0.000 0.855 156 Q CB -0.464 28.319 28.738 0.074 0.000 0.911 156 Q HN 0.720 nan 8.270 nan 0.000 0.438 157 G N 0.816 109.577 108.800 -0.065 0.000 2.408 157 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 157 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 157 G C 1.385 176.215 174.900 -0.117 0.000 1.150 157 G CA 0.288 45.343 45.100 -0.075 0.000 0.776 157 G HN 0.168 nan 8.290 nan 0.000 0.542 158 L N 0.405 121.441 121.223 -0.312 0.000 2.093 158 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 158 L C 2.574 179.361 176.870 -0.137 0.000 1.085 158 L CA 0.538 55.111 54.840 -0.445 0.000 0.755 158 L CB -0.257 41.168 42.059 -1.057 0.000 0.904 158 L HN 0.125 nan 8.230 nan 0.000 0.435 159 N N -0.885 117.833 118.700 0.029 0.000 2.223 159 N HA -0.224 4.515 4.740 -0.001 0.000 0.185 159 N C 1.706 177.264 175.510 0.081 0.000 1.016 159 N CA 1.150 54.278 53.050 0.130 0.000 0.863 159 N CB -0.284 38.274 38.487 0.118 0.000 0.983 159 N HN 0.452 nan 8.380 nan 0.000 0.429 160 H N 0.647 119.698 119.070 -0.032 0.000 2.307 160 H HA 0.024 4.579 4.556 -0.001 0.000 0.303 160 H C 2.085 177.389 175.328 -0.040 0.000 1.073 160 H CA 2.317 58.344 56.048 -0.035 0.000 1.338 160 H CB -0.330 29.405 29.762 -0.044 0.000 1.389 160 H HN 0.171 nan 8.280 nan 0.000 0.503 161 S N -1.026 114.573 115.700 -0.168 0.000 2.423 161 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 161 S C 2.106 176.611 174.600 -0.157 0.000 1.014 161 S CA 1.497 59.567 58.200 -0.217 0.000 0.965 161 S CB -0.792 62.335 63.200 -0.122 0.000 0.785 161 S HN 0.718 nan 8.310 nan 0.000 0.495 162 T N -3.665 110.835 114.554 -0.089 0.000 3.015 162 T HA 0.522 4.871 4.350 -0.001 0.000 0.250 162 T C 1.731 176.423 174.700 -0.012 0.000 1.057 162 T CA 0.889 62.977 62.100 -0.020 0.000 1.066 162 T CB -0.123 68.800 68.868 0.092 0.000 0.959 162 T HN 1.191 nan 8.240 nan 0.000 0.488 163 G N 1.586 110.372 108.800 -0.023 0.000 2.217 163 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 163 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 163 G C 0.126 175.030 174.900 0.007 0.000 0.990 163 G CA 0.221 45.309 45.100 -0.021 0.000 0.627 163 G HN 0.695 nan 8.290 nan 0.000 0.522 164 K N -0.116 120.310 120.400 0.042 0.000 2.118 164 K HA 0.475 4.794 4.320 -0.001 0.000 0.240 164 K C 0.042 176.654 176.600 0.019 0.000 1.035 164 K CA -0.119 56.178 56.287 0.016 0.000 0.899 164 K CB 0.382 32.874 32.500 -0.012 0.000 1.085 164 K HN 0.121 nan 8.250 nan 0.000 0.498 165 N N 1.459 120.134 118.700 -0.042 0.000 2.752 165 N HA 0.151 4.890 4.740 -0.001 0.000 0.260 165 N C -1.361 174.087 175.510 -0.105 0.000 1.562 165 N CA -0.244 52.786 53.050 -0.034 0.000 0.788 165 N CB 0.206 38.673 38.487 -0.034 0.000 1.192 165 N HN 0.358 nan 8.380 nan 0.000 0.503 166 I N 0.897 121.397 120.570 -0.117 0.000 2.474 166 I HA 0.380 4.549 4.170 -0.001 0.000 0.287 166 I C 1.540 177.584 176.117 -0.121 0.000 1.048 166 I CA -0.399 60.770 61.300 -0.217 0.000 1.383 166 I CB 0.538 38.322 38.000 -0.360 0.000 1.412 166 I HN 0.316 nan 8.210 nan 0.000 0.531 167 G N 6.077 114.671 108.800 -0.344 0.000 2.522 167 G HA2 0.701 4.660 3.960 -0.001 0.000 0.304 167 G HA3 0.701 4.660 3.960 -0.001 0.000 0.304 167 G C -0.314 174.672 174.900 0.143 0.000 1.210 167 G CA -0.642 44.343 45.100 -0.192 0.000 0.960 167 G HN 0.675 nan 8.290 nan 0.000 0.497 168 I N -2.996 117.746 120.570 0.287 0.000 2.797 168 I HA 0.652 4.821 4.170 -0.001 0.000 0.307 168 I C -1.566 174.820 176.117 0.449 0.000 1.033 168 I CA -1.267 60.217 61.300 0.307 0.000 1.071 168 I CB 2.661 40.704 38.000 0.072 0.000 1.255 168 I HN 0.505 nan 8.210 nan 0.000 0.445 169 Y N 4.696 125.187 120.300 0.319 0.000 2.535 169 Y HA 0.415 4.965 4.550 -0.001 0.000 0.351 169 Y C -2.555 173.476 175.900 0.218 0.000 1.050 169 Y CA -2.235 56.044 58.100 0.298 0.000 1.168 169 Y CB 1.481 40.129 38.460 0.313 0.000 1.116 169 Y HN 0.432 nan 8.280 nan 0.000 0.654 170 P HA 0.031 nan 4.420 nan 0.000 0.276 170 P C -0.770 176.589 177.300 0.098 0.000 1.235 170 P CA 0.177 63.348 63.100 0.118 0.000 0.772 170 P CB 1.501 33.182 31.700 -0.032 0.000 0.871 171 E N 3.694 123.904 120.200 0.018 0.000 2.145 171 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 171 E C -0.521 176.033 176.600 -0.077 0.000 0.906 171 E CA -0.877 55.524 56.400 0.001 0.000 0.761 171 E CB 0.801 30.492 29.700 -0.014 0.000 1.116 171 E HN 0.408 nan 8.360 nan 0.000 0.408 172 I N 5.451 125.986 120.570 -0.059 0.000 2.363 172 I HA 0.091 4.260 4.170 -0.001 0.000 0.292 172 I C 0.194 176.289 176.117 -0.037 0.000 1.075 172 I CA -0.356 60.882 61.300 -0.102 0.000 1.333 172 I CB 0.379 38.329 38.000 -0.084 0.000 1.415 172 I HN 0.211 nan 8.210 nan 0.000 0.502 173 K N 5.627 125.988 120.400 -0.064 0.000 2.205 173 K HA 0.367 4.686 4.320 -0.001 0.000 0.279 173 K C 0.451 177.018 176.600 -0.055 0.000 1.027 173 K CA -0.368 55.919 56.287 -0.001 0.000 0.932 173 K CB 1.223 33.719 32.500 -0.008 0.000 1.032 173 K HN 0.752 nan 8.250 nan 0.000 0.466 174 A N 4.326 127.088 122.820 -0.098 0.000 2.208 174 A HA -0.133 4.186 4.320 -0.001 0.000 0.277 174 A C -1.013 176.282 177.584 -0.483 0.000 1.377 174 A CA 0.287 51.994 52.037 -0.550 0.000 0.758 174 A CB -1.244 17.055 19.000 -1.167 0.000 1.122 174 A HN 0.578 nan 8.150 nan 0.000 0.350 175 P HA -0.183 nan 4.420 nan 0.000 0.220 175 P C 1.765 179.032 177.300 -0.054 0.000 1.148 175 P CA 1.643 64.686 63.100 -0.095 0.000 0.803 175 P CB -0.388 31.320 31.700 0.013 0.000 0.782 176 W N -0.253 121.161 121.300 0.189 0.000 2.363 176 W HA -0.149 4.510 4.660 -0.001 0.000 0.296 176 W C 1.923 178.395 176.519 -0.079 0.000 1.212 176 W CA 0.178 57.640 57.345 0.196 0.000 1.260 176 W CB -2.114 27.470 29.460 0.206 0.000 1.131 176 W HN -0.135 nan 8.180 nan 0.000 0.530 177 F N 2.477 121.732 119.950 -1.158 0.000 2.146 177 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 177 F C 2.498 177.909 175.800 -0.647 0.000 1.096 177 F CA 2.298 59.657 58.000 -1.067 0.000 1.275 177 F CB -0.911 37.098 39.000 -1.653 0.000 1.008 177 F HN -0.217 nan 8.300 nan 0.000 0.480 178 H N -1.339 117.409 119.070 -0.536 0.000 2.387 178 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 178 H C 2.193 177.296 175.328 -0.375 0.000 1.090 178 H CA 2.005 57.764 56.048 -0.483 0.000 1.332 178 H CB -0.375 29.169 29.762 -0.364 0.000 1.386 178 H HN 0.301 nan 8.280 nan 0.000 0.516 179 H N 0.615 119.637 119.070 -0.080 0.000 2.326 179 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 179 H C 2.038 177.330 175.328 -0.060 0.000 1.081 179 H CA 1.382 57.437 56.048 0.012 0.000 1.334 179 H CB -0.105 29.774 29.762 0.195 0.000 1.385 179 H HN 0.529 nan 8.280 nan 0.000 0.504 180 Q N 0.360 120.112 119.800 -0.080 0.000 2.135 180 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 180 Q C 1.431 177.271 176.000 -0.266 0.000 0.981 180 Q CA 0.999 56.691 55.803 -0.185 0.000 0.856 180 Q CB 0.158 28.650 28.738 -0.410 0.000 0.902 180 Q HN 0.406 nan 8.270 nan 0.000 0.425 181 E N -0.664 119.260 120.200 -0.460 0.000 2.476 181 E HA 0.049 4.398 4.350 -0.001 0.000 0.191 181 E C 0.772 177.233 176.600 -0.232 0.000 1.064 181 E CA 0.579 56.711 56.400 -0.447 0.000 0.866 181 E CB 0.516 29.772 29.700 -0.739 0.000 0.952 181 E HN 0.499 nan 8.360 nan 0.000 0.492 182 G N 1.815 110.542 108.800 -0.122 0.000 2.147 182 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 182 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 182 G C 0.116 175.005 174.900 -0.019 0.000 1.005 182 G CA 0.515 45.593 45.100 -0.037 0.000 0.713 182 G HN 0.235 nan 8.290 nan 0.000 0.515 183 K N -0.245 120.134 120.400 -0.036 0.000 2.328 183 K HA 0.505 4.824 4.320 -0.001 0.000 0.246 183 K C -1.309 175.255 176.600 -0.059 0.000 0.955 183 K CA -0.972 55.300 56.287 -0.025 0.000 0.817 183 K CB 1.679 34.172 32.500 -0.012 0.000 1.208 183 K HN 0.011 nan 8.250 nan 0.000 0.432 184 D N 3.090 123.458 120.400 -0.054 0.000 2.479 184 D HA 0.132 4.772 4.640 -0.001 0.000 0.247 184 D C 0.463 176.679 176.300 -0.141 0.000 1.119 184 D CA -0.205 53.743 54.000 -0.086 0.000 0.922 184 D CB 0.529 41.352 40.800 0.038 0.000 1.014 184 D HN 0.561 nan 8.370 nan 0.000 0.510 185 I N 2.235 122.638 120.570 -0.277 0.000 2.394 185 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 185 I C 1.905 177.906 176.117 -0.193 0.000 1.136 185 I CA 0.984 62.093 61.300 -0.319 0.000 1.425 185 I CB 0.353 37.955 38.000 -0.664 0.000 1.079 185 I HN 0.340 nan 8.210 nan 0.000 0.425 186 A N 0.908 123.644 122.820 -0.141 0.000 1.858 186 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 186 A C 2.509 180.089 177.584 -0.008 0.000 1.190 186 A CA 1.873 53.880 52.037 -0.049 0.000 0.617 186 A CB -1.168 17.840 19.000 0.012 0.000 0.827 186 A HN 0.539 nan 8.150 nan 0.000 0.443 187 A N -0.158 122.667 122.820 0.007 0.000 1.883 187 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 187 A C 2.087 179.689 177.584 0.030 0.000 1.186 187 A CA 2.587 54.642 52.037 0.030 0.000 0.624 187 A CB -0.488 18.534 19.000 0.037 0.000 0.822 187 A HN 0.488 nan 8.150 nan 0.000 0.444 188 K N -0.365 120.039 120.400 0.006 0.000 2.063 188 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 188 K C 1.932 178.571 176.600 0.065 0.000 1.048 188 K CA 2.340 58.642 56.287 0.025 0.000 0.928 188 K CB -0.885 31.608 32.500 -0.011 0.000 0.713 188 K HN 0.436 nan 8.250 nan 0.000 0.442 189 T N 1.250 115.822 114.554 0.029 0.000 2.708 189 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 189 T C 1.741 176.545 174.700 0.173 0.000 1.037 189 T CA 1.627 63.773 62.100 0.077 0.000 1.146 189 T CB -0.248 68.592 68.868 -0.047 0.000 0.865 189 T HN 0.127 nan 8.240 nan 0.000 0.435 190 L N 0.715 122.006 121.223 0.114 0.000 2.046 190 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 190 L C 2.751 179.704 176.870 0.138 0.000 1.077 190 L CA 1.443 56.359 54.840 0.126 0.000 0.747 190 L CB -0.661 41.452 42.059 0.089 0.000 0.896 190 L HN 0.324 nan 8.230 nan 0.000 0.432 191 E N -0.232 120.038 120.200 0.116 0.000 2.070 191 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 191 E C 2.254 178.938 176.600 0.140 0.000 1.004 191 E CA 1.617 58.080 56.400 0.105 0.000 0.805 191 E CB -0.189 29.561 29.700 0.083 0.000 0.744 191 E HN 0.285 nan 8.360 nan 0.000 0.451 192 V N 1.314 121.346 119.914 0.197 0.000 2.358 192 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 192 V C 2.297 178.560 176.094 0.282 0.000 1.047 192 V CA 1.302 63.753 62.300 0.251 0.000 1.035 192 V CB -0.404 31.601 31.823 0.302 0.000 0.658 192 V HN 0.249 nan 8.190 nan 0.000 0.452 193 L N -0.142 121.243 121.223 0.269 0.000 2.012 193 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 193 L C 2.618 179.668 176.870 0.301 0.000 1.073 193 L CA 2.097 57.105 54.840 0.280 0.000 0.748 193 L CB -0.605 41.601 42.059 0.245 0.000 0.891 193 L HN 0.297 nan 8.230 nan 0.000 0.431 194 K N 0.684 121.202 120.400 0.196 0.000 2.032 194 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 194 K C 2.228 178.873 176.600 0.076 0.000 1.048 194 K CA 1.732 58.094 56.287 0.125 0.000 0.927 194 K CB -0.072 32.477 32.500 0.082 0.000 0.712 194 K HN 0.069 nan 8.250 nan 0.000 0.441 195 K N -0.427 120.006 120.400 0.055 0.000 2.160 195 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 195 K C 0.745 177.180 176.600 -0.275 0.000 1.047 195 K CA 1.601 57.822 56.287 -0.109 0.000 0.930 195 K CB -0.061 32.366 32.500 -0.123 0.000 0.720 195 K HN 0.255 nan 8.250 nan 0.000 0.450 196 Y N -0.529 119.804 120.300 0.055 0.000 2.625 196 Y HA 0.229 4.778 4.550 -0.001 0.000 0.285 196 Y C 1.110 176.966 175.900 -0.073 0.000 1.168 196 Y CA 0.240 58.369 58.100 0.047 0.000 1.250 196 Y CB 1.050 39.592 38.460 0.136 0.000 1.130 196 Y HN 0.300 nan 8.280 nan 0.000 0.526 197 G N -0.765 108.028 108.800 -0.010 0.000 2.159 197 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.256 197 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.256 197 G C -0.338 174.434 174.900 -0.212 0.000 0.977 197 G CA -0.332 44.679 45.100 -0.148 0.000 0.652 197 G HN 0.374 nan 8.290 nan 0.000 0.531 198 Y N 1.595 121.933 120.300 0.063 0.000 2.594 198 Y HA 0.476 5.025 4.550 -0.001 0.000 0.342 198 Y C 1.650 177.577 175.900 0.046 0.000 1.010 198 Y CA 0.341 58.474 58.100 0.055 0.000 1.270 198 Y CB 1.193 39.699 38.460 0.077 0.000 1.125 198 Y HN 0.254 nan 8.280 nan 0.000 0.513 199 T N -1.873 112.754 114.554 0.123 0.000 2.966 199 T HA 0.420 4.769 4.350 -0.001 0.000 0.254 199 T C 0.738 175.475 174.700 0.062 0.000 0.961 199 T CA 0.232 62.385 62.100 0.087 0.000 0.915 199 T CB 0.351 69.249 68.868 0.049 0.000 1.186 199 T HN 0.589 nan 8.240 nan 0.000 0.505 200 G N 0.429 109.259 108.800 0.049 0.000 2.730 200 G HA2 0.506 4.466 3.960 -0.001 0.000 0.289 200 G HA3 0.506 4.466 3.960 -0.001 0.000 0.289 200 G C 0.032 174.939 174.900 0.011 0.000 1.341 200 G CA -0.918 44.199 45.100 0.028 0.000 0.932 200 G HN 0.058 nan 8.290 nan 0.000 0.481 201 K N -0.114 120.283 120.400 -0.004 0.000 2.442 201 K HA -0.080 4.239 4.320 -0.001 0.000 0.199 201 K C 1.176 177.752 176.600 -0.039 0.000 1.044 201 K CA 1.403 57.669 56.287 -0.035 0.000 0.941 201 K CB 0.205 32.693 32.500 -0.019 0.000 0.759 201 K HN 0.641 nan 8.250 nan 0.000 0.472 202 D N 0.035 120.428 120.400 -0.013 0.000 2.360 202 D HA -0.022 4.617 4.640 -0.001 0.000 0.210 202 D C 0.070 176.372 176.300 0.004 0.000 1.047 202 D CA 0.062 54.059 54.000 -0.004 0.000 0.854 202 D CB 0.084 40.884 40.800 0.000 0.000 0.936 202 D HN -0.066 nan 8.370 nan 0.000 0.514 203 D N 1.280 121.689 120.400 0.016 0.000 2.313 203 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 203 D C 0.556 176.920 176.300 0.106 0.000 1.094 203 D CA -0.227 53.805 54.000 0.053 0.000 0.925 203 D CB 1.224 42.078 40.800 0.090 0.000 1.188 203 D HN -0.165 nan 8.370 nan 0.000 0.430 204 K N 1.141 121.644 120.400 0.171 0.000 2.449 204 K HA 0.206 4.525 4.320 -0.001 0.000 0.237 204 K C -0.447 176.361 176.600 0.346 0.000 1.265 204 K CA -0.100 56.313 56.287 0.210 0.000 1.193 204 K CB -0.320 32.229 32.500 0.082 0.000 1.515 204 K HN 0.144 nan 8.250 nan 0.000 0.259 205 V N 1.539 121.568 119.914 0.191 0.000 3.048 205 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 205 V C -2.103 173.816 176.094 -0.291 0.000 1.214 205 V CA -0.930 61.408 62.300 0.064 0.000 0.984 205 V CB 1.947 33.784 31.823 0.023 0.000 1.054 205 V HN 0.436 nan 8.190 nan 0.000 0.430 206 Y N 5.294 125.420 120.300 -0.290 0.000 2.373 206 Y HA 0.700 5.250 4.550 -0.001 0.000 0.336 206 Y C -0.472 175.218 175.900 -0.350 0.000 0.979 206 Y CA -0.677 57.097 58.100 -0.544 0.000 1.080 206 Y CB 2.166 39.748 38.460 -1.463 0.000 1.190 206 Y HN 0.620 nan 8.280 nan 0.000 0.446 207 L N 5.895 127.123 121.223 0.007 0.000 2.262 207 L HA 0.472 4.812 4.340 -0.001 0.000 0.288 207 L C -0.476 176.478 176.870 0.139 0.000 1.035 207 L CA -0.438 54.449 54.840 0.080 0.000 0.820 207 L CB 0.700 42.801 42.059 0.069 0.000 1.204 207 L HN 0.738 nan 8.230 nan 0.000 0.424 208 Q N 4.245 124.169 119.800 0.207 0.000 2.297 208 Q HA 0.776 5.115 4.340 -0.001 0.000 0.268 208 Q C -1.135 174.912 176.000 0.078 0.000 1.045 208 Q CA -0.860 55.060 55.803 0.196 0.000 0.861 208 Q CB 2.269 31.212 28.738 0.341 0.000 1.344 208 Q HN 0.658 nan 8.270 nan 0.000 0.452 209 C N 1.084 120.394 119.300 0.017 0.000 3.292 209 C HA 0.377 4.837 4.460 -0.001 0.000 0.368 209 C C -0.311 174.687 174.990 0.013 0.000 1.141 209 C CA -0.546 58.492 59.018 0.033 0.000 1.194 209 C CB 0.682 28.482 27.740 0.101 0.000 1.533 209 C HN 1.019 nan 8.230 nan 0.000 0.532 210 F N 1.006 121.037 119.950 0.135 0.000 2.416 210 F HA 0.159 4.685 4.527 -0.001 0.000 0.296 210 F C 1.575 177.498 175.800 0.205 0.000 1.099 210 F CA 0.979 59.089 58.000 0.183 0.000 1.427 210 F CB 0.034 39.164 39.000 0.216 0.000 1.079 210 F HN 0.590 nan 8.300 nan 0.000 0.536 211 D N 0.645 121.250 120.400 0.340 0.000 2.383 211 D HA 0.168 4.807 4.640 -0.001 0.000 0.245 211 D C 1.229 177.580 176.300 0.085 0.000 1.263 211 D CA 0.316 54.434 54.000 0.197 0.000 0.936 211 D CB 1.135 42.106 40.800 0.285 0.000 1.053 211 D HN 0.201 nan 8.370 nan 0.000 0.507 212 A N 4.344 127.135 122.820 -0.048 0.000 1.883 212 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 212 A C 1.860 179.372 177.584 -0.121 0.000 1.186 212 A CA 1.240 53.267 52.037 -0.017 0.000 0.624 212 A CB -0.133 18.877 19.000 0.017 0.000 0.822 212 A HN 0.573 nan 8.150 nan 0.000 0.444 213 D N -0.940 119.409 120.400 -0.085 0.000 2.149 213 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 213 D C 1.930 178.227 176.300 -0.006 0.000 0.990 213 D CA 1.777 55.749 54.000 -0.048 0.000 0.839 213 D CB -0.090 40.725 40.800 0.023 0.000 0.948 213 D HN 0.569 nan 8.370 nan 0.000 0.460 214 E N 0.615 120.857 120.200 0.070 0.000 2.107 214 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 214 E C 2.330 178.971 176.600 0.069 0.000 0.982 214 E CA 0.356 56.825 56.400 0.114 0.000 0.809 214 E CB -0.262 29.542 29.700 0.174 0.000 0.756 214 E HN 0.230 nan 8.360 nan 0.000 0.459 215 L N 0.220 121.476 121.223 0.055 0.000 2.083 215 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 215 L C 2.369 179.253 176.870 0.024 0.000 1.083 215 L CA 1.359 56.253 54.840 0.090 0.000 0.752 215 L CB -0.304 41.882 42.059 0.213 0.000 0.899 215 L HN 0.098 nan 8.230 nan 0.000 0.433 216 K N -0.230 120.076 120.400 -0.157 0.000 2.057 216 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 216 K C 2.228 178.805 176.600 -0.038 0.000 1.049 216 K CA 1.266 57.447 56.287 -0.177 0.000 0.931 216 K CB -0.168 32.154 32.500 -0.297 0.000 0.714 216 K HN 0.155 nan 8.250 nan 0.000 0.440 217 R N 1.295 121.786 120.500 -0.014 0.000 2.096 217 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 217 R C 2.090 178.417 176.300 0.045 0.000 1.127 217 R CA 1.210 57.323 56.100 0.021 0.000 0.968 217 R CB -0.188 30.140 30.300 0.048 0.000 0.861 217 R HN 0.153 nan 8.270 nan 0.000 0.440 218 I N 0.678 121.283 120.570 0.058 0.000 2.179 218 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 218 I C 2.581 178.740 176.117 0.070 0.000 1.088 218 I CA 1.538 62.880 61.300 0.070 0.000 1.357 218 I CB -0.306 37.743 38.000 0.082 0.000 1.051 218 I HN 0.258 nan 8.210 nan 0.000 0.409 219 K N 1.294 121.742 120.400 0.081 0.000 2.031 219 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 219 K C 1.736 178.374 176.600 0.064 0.000 1.049 219 K CA 1.701 58.039 56.287 0.086 0.000 0.939 219 K CB -0.067 32.509 32.500 0.126 0.000 0.717 219 K HN 0.381 nan 8.250 nan 0.000 0.438 220 N N -0.398 118.332 118.700 0.051 0.000 2.250 220 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 220 N C 1.311 176.839 175.510 0.031 0.000 1.017 220 N CA 1.076 54.148 53.050 0.037 0.000 0.866 220 N CB 0.181 38.682 38.487 0.023 0.000 0.985 220 N HN 0.305 nan 8.380 nan 0.000 0.429 221 E N 0.353 120.572 120.200 0.032 0.000 2.207 221 E HA 0.135 4.484 4.350 -0.001 0.000 0.197 221 E C 1.938 178.560 176.600 0.036 0.000 0.914 221 E CA 0.054 56.472 56.400 0.030 0.000 0.914 221 E CB 0.279 29.995 29.700 0.026 0.000 0.893 221 E HN 0.138 nan 8.360 nan 0.000 0.479 222 L N 1.323 122.573 121.223 0.044 0.000 2.049 222 L HA -0.068 4.271 4.340 -0.001 0.000 0.203 222 L C 2.334 179.232 176.870 0.047 0.000 1.074 222 L CA 1.137 56.006 54.840 0.048 0.000 0.749 222 L CB -0.508 41.585 42.059 0.056 0.000 0.907 222 L HN 0.088 nan 8.230 nan 0.000 0.439 223 E N 0.409 120.639 120.200 0.051 0.000 2.058 223 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 223 E C -0.183 176.442 176.600 0.043 0.000 0.997 223 E CA 1.328 57.758 56.400 0.051 0.000 0.801 223 E CB -1.240 28.493 29.700 0.056 0.000 0.746 223 E HN 0.443 nan 8.360 nan 0.000 0.450 224 P HA -0.169 nan 4.420 nan 0.000 0.212 224 P C 0.337 177.654 177.300 0.029 0.000 1.178 224 P CA 1.264 64.383 63.100 0.032 0.000 0.915 224 P CB 0.023 31.741 31.700 0.030 0.000 0.788 230 L N 1.740 122.987 121.223 0.039 0.000 2.399 230 L HA 0.494 4.833 4.340 -0.001 0.000 0.265 230 L C 0.438 177.311 176.870 0.005 0.000 1.089 230 L CA -1.028 53.823 54.840 0.019 0.000 0.802 230 L CB 0.736 42.818 42.059 0.037 0.000 1.180 230 L HN 0.376 nan 8.230 nan 0.000 0.454 231 N N 1.471 120.140 118.700 -0.051 0.000 2.475 231 N HA 0.319 5.058 4.740 -0.001 0.000 0.267 231 N C -1.081 174.460 175.510 0.052 0.000 1.169 231 N CA -0.012 53.025 53.050 -0.021 0.000 0.947 231 N CB 0.447 38.860 38.487 -0.124 0.000 1.061 231 N HN 0.315 nan 8.380 nan 0.000 0.466 232 L N 2.371 123.645 121.223 0.084 0.000 2.307 232 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 232 L C -0.591 176.346 176.870 0.113 0.000 1.023 232 L CA -1.069 53.837 54.840 0.110 0.000 0.810 232 L CB 1.332 43.467 42.059 0.128 0.000 1.231 232 L HN 0.179 nan 8.230 nan 0.000 0.423 233 V N 2.361 122.359 119.914 0.139 0.000 2.448 233 V HA 0.255 4.374 4.120 -0.001 0.000 0.295 233 V C -0.166 175.987 176.094 0.099 0.000 1.025 233 V CA -0.664 61.710 62.300 0.124 0.000 0.859 233 V CB 1.710 33.672 31.823 0.231 0.000 0.988 233 V HN 0.731 nan 8.190 nan 0.000 0.431 234 Q N 4.659 124.492 119.800 0.054 0.000 2.349 234 Q HA 0.485 4.825 4.340 -0.001 0.000 0.254 234 Q C -1.001 174.987 176.000 -0.019 0.000 0.980 234 Q CA 0.063 55.903 55.803 0.061 0.000 0.924 234 Q CB 0.834 29.618 28.738 0.076 0.000 1.209 234 Q HN 0.711 nan 8.270 nan 0.000 0.445 235 L N 4.934 126.072 121.223 -0.141 0.000 2.395 235 L HA 0.450 4.790 4.340 -0.001 0.000 0.269 235 L C -0.065 176.708 176.870 -0.162 0.000 1.133 235 L CA -0.533 54.076 54.840 -0.385 0.000 0.812 235 L CB 0.740 42.012 42.059 -1.312 0.000 1.125 235 L HN 0.646 nan 8.230 nan 0.000 0.452 236 I N 1.922 122.466 120.570 -0.043 0.000 2.465 236 I HA 0.591 4.760 4.170 -0.001 0.000 0.291 236 I C -0.098 175.961 176.117 -0.097 0.000 1.014 236 I CA -0.368 60.860 61.300 -0.120 0.000 1.093 236 I CB 1.943 39.822 38.000 -0.202 0.000 1.267 236 I HN 0.647 nan 8.210 nan 0.000 0.431 237 A N 5.088 127.483 122.820 -0.709 0.000 2.346 237 A HA 0.765 5.084 4.320 -0.001 0.000 0.313 237 A C -1.412 175.648 177.584 -0.872 0.000 1.140 237 A CA -0.439 51.188 52.037 -0.683 0.000 0.826 237 A CB 0.812 19.486 19.000 -0.544 0.000 1.332 237 A HN 0.540 nan 8.150 nan 0.000 0.457 238 Y N 0.466 120.090 120.300 -1.127 0.000 2.319 238 Y HA 0.204 4.753 4.550 -0.001 0.000 0.328 238 Y C 2.011 177.717 175.900 -0.323 0.000 1.133 238 Y CA 0.849 58.538 58.100 -0.685 0.000 1.265 238 Y CB 0.915 38.753 38.460 -1.036 0.000 1.218 238 Y HN 0.792 nan 8.280 nan 0.000 0.508 239 T N 0.773 115.448 114.554 0.201 0.000 2.699 239 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 239 T C 1.448 176.283 174.700 0.226 0.000 1.036 239 T CA 1.880 64.153 62.100 0.288 0.000 1.147 239 T CB -0.248 68.768 68.868 0.248 0.000 0.862 239 T HN 0.836 nan 8.240 nan 0.000 0.446 240 D N -0.374 120.131 120.400 0.176 0.000 2.378 240 D HA -0.141 4.499 4.640 -0.001 0.000 0.222 240 D C 1.288 177.789 176.300 0.334 0.000 0.980 240 D CA 0.501 54.622 54.000 0.202 0.000 0.907 240 D CB -0.340 40.551 40.800 0.152 0.000 0.899 240 D HN 0.440 nan 8.370 nan 0.000 0.527 241 W N 1.506 122.874 121.300 0.112 0.000 2.595 241 W HA 0.067 4.726 4.660 -0.002 0.000 0.257 241 W C 0.635 177.190 176.519 0.061 0.000 1.267 241 W CA -0.136 57.248 57.345 0.065 0.000 1.300 241 W CB -0.964 28.518 29.460 0.037 0.000 1.120 241 W HN 0.023 nan 8.180 nan 0.000 0.618 242 N N 0.626 119.512 118.700 0.310 0.000 2.725 242 N HA -0.256 4.483 4.740 -0.001 0.000 0.249 242 N C 0.874 176.503 175.510 0.197 0.000 1.103 242 N CA 1.536 54.707 53.050 0.203 0.000 0.707 242 N CB -1.416 37.161 38.487 0.151 0.000 1.043 242 N HN 0.277 nan 8.380 nan 0.000 0.553 243 E N -0.086 120.253 120.200 0.232 0.000 2.204 243 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 243 E C -0.103 176.676 176.600 0.298 0.000 0.989 243 E CA 1.321 57.829 56.400 0.181 0.000 0.824 243 E CB 0.326 29.947 29.700 -0.132 0.000 0.756 243 E HN 0.404 nan 8.360 nan 0.000 0.477 244 T N 0.465 115.121 114.554 0.170 0.000 2.893 244 T HA 0.431 4.780 4.350 -0.001 0.000 0.293 244 T C -1.055 173.340 174.700 -0.508 0.000 1.027 244 T CA -0.815 61.222 62.100 -0.105 0.000 0.988 244 T CB 1.837 70.808 68.868 0.173 0.000 1.043 244 T HN -0.066 nan 8.240 nan 0.000 0.461 245 Q N 1.638 120.740 119.800 -1.164 0.000 2.337 245 Q HA 0.466 4.806 4.340 -0.001 0.000 0.266 245 Q C -0.910 175.144 176.000 0.090 0.000 1.023 245 Q CA -0.700 54.774 55.803 -0.549 0.000 0.829 245 Q CB 2.853 31.098 28.738 -0.823 0.000 1.306 245 Q HN 0.521 nan 8.270 nan 0.000 0.449 246 Q N 2.254 122.189 119.800 0.224 0.000 2.316 246 Q HA 0.287 4.626 4.340 -0.001 0.000 0.264 246 Q C -1.198 174.795 176.000 -0.012 0.000 0.987 246 Q CA -0.532 55.391 55.803 0.199 0.000 0.852 246 Q CB 1.583 30.433 28.738 0.185 0.000 1.287 246 Q HN 0.387 nan 8.270 nan 0.000 0.448 247 K N 2.874 123.040 120.400 -0.389 0.000 2.298 247 K HA 0.116 4.435 4.320 -0.001 0.000 0.280 247 K C -0.652 175.660 176.600 -0.480 0.000 1.032 247 K CA -0.310 55.398 56.287 -0.965 0.000 0.958 247 K CB 0.726 32.415 32.500 -1.353 0.000 0.978 247 K HN 0.534 nan 8.250 nan 0.000 0.472 248 Q N 3.396 122.936 119.800 -0.433 0.000 2.215 248 Q HA 0.209 4.549 4.340 -0.001 0.000 0.256 248 Q C -1.919 173.944 176.000 -0.228 0.000 0.972 248 Q CA -2.318 53.335 55.803 -0.251 0.000 0.889 248 Q CB 0.806 29.438 28.738 -0.177 0.000 1.281 248 Q HN 0.454 nan 8.270 nan 0.000 0.456 249 P HA -0.185 nan 4.420 nan 0.000 0.217 249 P C 0.384 177.615 177.300 -0.115 0.000 1.148 249 P CA 1.538 64.561 63.100 -0.127 0.000 0.828 249 P CB 0.207 31.849 31.700 -0.097 0.000 0.783 250 D N -2.064 118.271 120.400 -0.109 0.000 2.336 250 D HA 0.069 4.708 4.640 -0.001 0.000 0.229 250 D C 1.459 177.702 176.300 -0.093 0.000 1.061 250 D CA 0.611 54.561 54.000 -0.083 0.000 0.875 250 D CB -0.954 39.808 40.800 -0.062 0.000 0.904 250 D HN 0.243 nan 8.370 nan 0.000 0.525 251 G N 0.121 108.830 108.800 -0.152 0.000 2.253 251 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.251 251 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.251 251 G C 0.525 175.295 174.900 -0.217 0.000 0.998 251 G CA 0.556 45.553 45.100 -0.172 0.000 0.621 251 G HN 0.877 nan 8.290 nan 0.000 0.524 252 S N -0.694 114.910 115.700 -0.159 0.000 2.624 252 S HA 0.627 5.096 4.470 -0.001 0.000 0.263 252 S C -0.205 174.264 174.600 -0.218 0.000 1.287 252 S CA -0.033 58.129 58.200 -0.063 0.000 0.990 252 S CB 1.047 64.250 63.200 0.004 0.000 0.950 252 S HN 0.578 nan 8.310 nan 0.000 0.561 253 W N -0.143 121.161 121.300 0.007 0.000 2.666 253 W HA 0.676 5.335 4.660 -0.001 0.000 0.334 253 W C -1.000 175.502 176.519 -0.029 0.000 1.051 253 W CA -0.724 56.618 57.345 -0.004 0.000 1.224 253 W CB 1.739 31.207 29.460 0.014 0.000 1.405 253 W HN 0.538 nan 8.180 nan 0.000 0.513 254 V N 2.071 122.086 119.914 0.168 0.000 2.876 254 V HA 0.264 4.383 4.120 -0.001 0.000 0.312 254 V C -0.416 175.703 176.094 0.041 0.000 1.085 254 V CA -1.350 60.992 62.300 0.070 0.000 0.945 254 V CB 1.974 33.802 31.823 0.008 0.000 1.017 254 V HN 0.473 nan 8.190 nan 0.000 0.428 255 N N 1.958 120.665 118.700 0.012 0.000 2.452 255 N HA 0.027 4.766 4.740 -0.001 0.000 0.266 255 N C -0.714 174.807 175.510 0.018 0.000 1.209 255 N CA 0.064 53.114 53.050 0.000 0.000 0.929 255 N CB 0.167 38.669 38.487 0.025 0.000 1.063 255 N HN 0.636 nan 8.380 nan 0.000 0.472 256 Y N 4.223 124.465 120.300 -0.098 0.000 2.677 256 Y HA 0.025 4.575 4.550 -0.001 0.000 0.335 256 Y C 0.386 176.187 175.900 -0.165 0.000 1.162 256 Y CA 0.180 58.184 58.100 -0.160 0.000 1.483 256 Y CB 0.081 38.376 38.460 -0.274 0.000 1.209 256 Y HN 0.541 nan 8.280 nan 0.000 0.528 257 N N 5.669 124.021 118.700 -0.580 0.000 2.406 257 N HA -0.021 4.718 4.740 -0.001 0.000 0.251 257 N C -0.261 175.059 175.510 -0.316 0.000 1.069 257 N CA 0.217 53.103 53.050 -0.274 0.000 0.947 257 N CB 0.291 38.680 38.487 -0.164 0.000 1.111 257 N HN 0.749 nan 8.380 nan 0.000 0.497 258 Y N 1.533 121.868 120.300 0.059 0.000 2.523 258 Y HA 0.009 4.558 4.550 -0.002 0.000 0.279 258 Y C 1.416 177.117 175.900 -0.330 0.000 1.139 258 Y CA 0.066 58.144 58.100 -0.037 0.000 1.296 258 Y CB 0.357 38.780 38.460 -0.061 0.000 1.045 258 Y HN 0.480 nan 8.280 nan 0.000 0.538 259 D N 0.214 120.697 120.400 0.139 0.000 2.170 259 D HA -0.238 4.402 4.640 -0.001 0.000 0.193 259 D C 1.122 177.491 176.300 0.115 0.000 1.004 259 D CA 1.261 55.426 54.000 0.274 0.000 0.860 259 D CB -0.677 40.305 40.800 0.304 0.000 0.931 259 D HN 0.433 nan 8.370 nan 0.000 0.448 263 K N 1.483 121.969 120.400 0.143 0.000 2.139 263 K HA 0.591 4.910 4.320 -0.001 0.000 0.243 263 K C -2.538 174.122 176.600 0.101 0.000 0.983 263 K CA -1.718 54.649 56.287 0.133 0.000 0.890 263 K CB 0.394 32.987 32.500 0.155 0.000 1.090 263 K HN -0.314 nan 8.250 nan 0.000 0.445 264 P HA -0.029 nan 4.420 nan 0.000 0.266 264 P C 0.484 177.837 177.300 0.088 0.000 1.195 264 P CA 0.896 64.040 63.100 0.072 0.000 0.768 264 P CB 0.462 32.198 31.700 0.061 0.000 0.838 265 G N 1.112 109.959 108.800 0.079 0.000 2.234 265 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 265 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 265 G C 0.637 175.622 174.900 0.141 0.000 0.987 265 G CA 0.185 45.342 45.100 0.095 0.000 0.625 265 G HN 0.857 nan 8.290 nan 0.000 0.532 269 Q N 0.708 120.592 119.800 0.141 0.000 2.049 269 Q HA -0.058 4.282 4.340 -0.001 0.000 0.198 269 Q C 1.965 178.088 176.000 0.205 0.000 0.971 269 Q CA 1.855 57.790 55.803 0.220 0.000 0.833 269 Q CB 0.178 29.145 28.738 0.382 0.000 0.896 269 Q HN 0.314 nan 8.270 nan 0.000 0.434 270 V N -1.167 118.809 119.914 0.104 0.000 2.809 270 V HA 0.037 4.156 4.120 -0.001 0.000 0.256 270 V C 1.982 177.790 176.094 -0.476 0.000 1.080 270 V CA 1.522 63.691 62.300 -0.217 0.000 1.102 270 V CB -0.612 31.106 31.823 -0.175 0.000 0.705 270 V HN 0.242 nan 8.190 nan 0.000 0.475 271 A N 1.544 124.250 122.820 -0.190 0.000 2.121 271 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 271 A C 2.136 179.656 177.584 -0.107 0.000 1.154 271 A CA 1.403 53.351 52.037 -0.148 0.000 0.679 271 A CB -0.538 18.425 19.000 -0.060 0.000 0.795 271 A HN 0.873 nan 8.150 nan 0.000 0.458 272 E N -1.036 119.135 120.200 -0.048 0.000 2.358 272 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 272 E C 1.290 177.962 176.600 0.119 0.000 1.010 272 E CA 1.339 57.774 56.400 0.059 0.000 0.856 272 E CB -0.379 29.398 29.700 0.128 0.000 0.795 272 E HN 0.975 nan 8.360 nan 0.000 0.504 273 Y N -0.839 119.498 120.300 0.063 0.000 2.425 273 Y HA 0.620 5.169 4.550 -0.001 0.000 0.261 273 Y C 0.643 176.578 175.900 0.059 0.000 1.084 273 Y CA -0.428 57.708 58.100 0.060 0.000 1.248 273 Y CB 0.340 38.840 38.460 0.068 0.000 1.270 273 Y HN 0.069 nan 8.280 nan 0.000 0.524 274 A N 1.030 123.586 122.820 -0.440 0.000 2.320 274 A HA 0.487 4.806 4.320 -0.001 0.000 0.334 274 A C -0.057 177.449 177.584 -0.130 0.000 1.147 274 A CA -0.321 51.566 52.037 -0.251 0.000 0.820 274 A CB 0.724 19.478 19.000 -0.409 0.000 1.218 274 A HN 0.345 nan 8.150 nan 0.000 0.482 275 D N 0.579 120.954 120.400 -0.041 0.000 2.367 275 D HA 0.261 4.900 4.640 -0.001 0.000 0.207 275 D C 0.719 177.001 176.300 -0.030 0.000 1.034 275 D CA 1.297 55.289 54.000 -0.012 0.000 0.861 275 D CB 0.919 41.742 40.800 0.039 0.000 0.943 275 D HN 0.731 nan 8.370 nan 0.000 0.515 276 G N 0.809 109.577 108.800 -0.053 0.000 2.623 276 G HA2 0.545 4.504 3.960 -0.001 0.000 0.290 276 G HA3 0.545 4.504 3.960 -0.001 0.000 0.290 276 G C -1.414 173.434 174.900 -0.086 0.000 1.437 276 G CA -0.812 44.225 45.100 -0.105 0.000 0.798 276 G HN 0.072 nan 8.290 nan 0.000 0.488 277 I N -2.061 118.451 120.570 -0.097 0.000 2.740 277 I HA 0.904 5.074 4.170 -0.001 0.000 0.303 277 I C 0.161 176.284 176.117 0.010 0.000 1.044 277 I CA -1.416 59.855 61.300 -0.049 0.000 1.064 277 I CB 2.782 40.741 38.000 -0.068 0.000 1.249 277 I HN 0.725 nan 8.210 nan 0.000 0.433 278 G N 4.293 113.126 108.800 0.056 0.000 3.749 278 G HA2 0.551 4.510 3.960 -0.001 0.000 0.339 278 G HA3 0.551 4.510 3.960 -0.001 0.000 0.339 278 G C -2.924 172.082 174.900 0.176 0.000 1.513 278 G CA -1.223 43.985 45.100 0.180 0.000 1.035 278 G HN 0.497 nan 8.290 nan 0.000 0.480 279 P HA 0.208 nan 4.420 nan 0.000 0.284 279 P C -0.627 176.421 177.300 -0.419 0.000 1.258 279 P CA -0.484 62.565 63.100 -0.086 0.000 0.824 279 P CB 2.062 33.715 31.700 -0.079 0.000 1.038 280 D N 1.793 121.837 120.400 -0.593 0.000 2.425 280 D HA -0.082 4.557 4.640 -0.001 0.000 0.247 280 D C 0.968 177.038 176.300 -0.384 0.000 1.147 280 D CA -0.066 53.424 54.000 -0.851 0.000 0.879 280 D CB 0.526 41.167 40.800 -0.265 0.000 1.179 280 D HN 0.397 nan 8.370 nan 0.000 0.456 281 Y N 3.194 123.295 120.300 -0.332 0.000 2.465 281 Y HA -0.116 4.433 4.550 -0.001 0.000 0.289 281 Y C 0.453 176.258 175.900 -0.158 0.000 1.150 281 Y CA 0.673 58.633 58.100 -0.234 0.000 1.293 281 Y CB -0.931 37.366 38.460 -0.271 0.000 0.977 281 Y HN 0.372 nan 8.280 nan 0.000 0.556 285 I N 0.963 121.538 120.570 0.008 0.000 2.465 285 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 285 I C 0.062 176.129 176.117 -0.085 0.000 1.014 285 I CA -0.659 60.595 61.300 -0.077 0.000 1.093 285 I CB 2.187 40.098 38.000 -0.150 0.000 1.267 285 I HN -0.048 nan 8.210 nan 0.000 0.431 286 E N 5.371 125.495 120.200 -0.127 0.000 2.415 286 E HA -0.026 4.323 4.350 -0.001 0.000 0.263 286 E C 0.719 177.266 176.600 -0.089 0.000 0.995 286 E CA 0.153 56.500 56.400 -0.089 0.000 0.915 286 E CB 0.698 30.347 29.700 -0.084 0.000 0.951 286 E HN 0.621 nan 8.360 nan 0.000 0.449 287 E N 1.019 121.219 120.200 -0.001 0.000 2.265 287 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 287 E C 1.246 177.883 176.600 0.062 0.000 0.996 287 E CA 1.306 57.753 56.400 0.078 0.000 0.832 287 E CB -0.301 29.425 29.700 0.044 0.000 0.756 287 E HN 0.486 nan 8.360 nan 0.000 0.491 288 T N -1.269 113.285 114.554 0.001 0.000 3.148 288 T HA 0.064 4.413 4.350 -0.001 0.000 0.253 288 T C 0.926 175.619 174.700 -0.011 0.000 1.134 288 T CA -0.239 61.862 62.100 0.002 0.000 1.051 288 T CB 0.044 68.904 68.868 -0.012 0.000 0.959 288 T HN -0.089 nan 8.240 nan 0.000 0.525 289 S N 2.069 117.725 115.700 -0.074 0.000 2.573 289 S HA 0.282 4.752 4.470 -0.001 0.000 0.277 289 S C 0.142 174.756 174.600 0.023 0.000 1.346 289 S CA -0.475 57.648 58.200 -0.128 0.000 1.034 289 S CB 0.531 63.465 63.200 -0.443 0.000 0.879 289 S HN 0.446 nan 8.310 nan 0.000 0.528 290 Q N 0.343 120.165 119.800 0.036 0.000 2.528 290 Q HA 0.431 4.770 4.340 -0.001 0.000 0.289 290 Q C -2.861 173.201 176.000 0.103 0.000 1.091 290 Q CA -2.486 53.374 55.803 0.096 0.000 0.797 290 Q CB 0.800 29.570 28.738 0.052 0.000 1.466 290 Q HN 0.256 nan 8.270 nan 0.000 0.436 291 P HA 0.053 nan 4.420 nan 0.000 0.263 291 P C 0.338 177.671 177.300 0.054 0.000 1.195 291 P CA 1.217 64.368 63.100 0.085 0.000 0.762 291 P CB 0.101 31.837 31.700 0.060 0.000 0.799 292 G N 2.460 111.290 108.800 0.049 0.000 2.147 292 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 292 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 292 G C 0.208 175.120 174.900 0.019 0.000 1.005 292 G CA 0.027 45.147 45.100 0.032 0.000 0.713 292 G HN 0.684 nan 8.290 nan 0.000 0.515 293 N N -0.324 118.382 118.700 0.010 0.000 2.884 293 N HA 0.230 4.970 4.740 -0.001 0.000 0.211 293 N C -0.430 175.050 175.510 -0.050 0.000 1.442 293 N CA -0.602 52.441 53.050 -0.012 0.000 0.757 293 N CB 0.047 38.530 38.487 -0.006 0.000 1.461 293 N HN 0.068 nan 8.380 nan 0.000 0.557 294 I N 1.895 122.426 120.570 -0.065 0.000 2.371 294 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 294 I C 0.282 176.329 176.117 -0.117 0.000 1.028 294 I CA -0.157 61.059 61.300 -0.139 0.000 1.345 294 I CB 0.827 38.761 38.000 -0.109 0.000 1.407 294 I HN 0.236 nan 8.210 nan 0.000 0.501 295 K N 6.988 127.297 120.400 -0.152 0.000 2.292 295 K HA 0.614 4.934 4.320 -0.001 0.000 0.257 295 K C -0.805 175.733 176.600 -0.103 0.000 0.940 295 K CA -0.754 55.473 56.287 -0.100 0.000 0.811 295 K CB 2.468 34.919 32.500 -0.081 0.000 1.120 295 K HN 0.385 nan 8.250 nan 0.000 0.428 296 L N 1.475 122.660 121.223 -0.063 0.000 2.399 296 L HA 0.213 4.553 4.340 -0.001 0.000 0.266 296 L C 1.731 178.581 176.870 -0.033 0.000 1.114 296 L CA -0.346 54.466 54.840 -0.047 0.000 0.804 296 L CB 1.129 43.172 42.059 -0.026 0.000 1.146 296 L HN 0.841 nan 8.230 nan 0.000 0.451 297 T N -2.031 112.510 114.554 -0.022 0.000 3.081 297 T HA 0.365 4.715 4.350 -0.001 0.000 0.255 297 T C 0.812 175.514 174.700 0.004 0.000 1.113 297 T CA 0.261 62.355 62.100 -0.010 0.000 1.082 297 T CB 0.089 68.955 68.868 -0.004 0.000 0.939 297 T HN 1.017 nan 8.240 nan 0.000 0.506 301 Q N 1.524 121.329 119.800 0.009 0.000 2.050 301 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 301 Q C 1.678 177.683 176.000 0.008 0.000 0.980 301 Q CA 2.900 58.709 55.803 0.011 0.000 0.840 301 Q CB -0.246 28.499 28.738 0.012 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.424 302 D N -0.737 119.668 120.400 0.007 0.000 2.117 302 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 302 D C 1.669 177.968 176.300 -0.003 0.000 0.987 302 D CA 1.545 55.549 54.000 0.007 0.000 0.829 302 D CB -0.293 40.513 40.800 0.010 0.000 0.961 302 D HN 0.416 nan 8.370 nan 0.000 0.460 303 A N 0.060 122.873 122.820 -0.012 0.000 1.877 303 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 303 A C 2.173 179.745 177.584 -0.019 0.000 1.186 303 A CA 1.645 53.666 52.037 -0.026 0.000 0.620 303 A CB -0.706 18.272 19.000 -0.037 0.000 0.822 303 A HN 0.323 nan 8.150 nan 0.000 0.443 304 Q N -1.300 118.494 119.800 -0.009 0.000 2.167 304 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 304 Q C 2.236 178.238 176.000 0.003 0.000 0.970 304 Q CA 1.457 57.259 55.803 -0.002 0.000 0.855 304 Q CB -0.161 28.582 28.738 0.008 0.000 0.911 304 Q HN 0.760 nan 8.270 nan 0.000 0.438 305 Q N 1.313 121.116 119.800 0.005 0.000 2.197 305 Q HA -0.151 4.188 4.340 -0.001 0.000 0.207 305 Q C 0.814 176.818 176.000 0.006 0.000 0.984 305 Q CA 1.429 57.237 55.803 0.008 0.000 0.869 305 Q CB -0.035 28.709 28.738 0.011 0.000 0.906 305 Q HN 0.278 nan 8.270 nan 0.000 0.426 306 N N 0.161 118.861 118.700 0.000 0.000 2.276 306 N HA 0.030 4.770 4.740 -0.001 0.000 0.212 306 N C -0.640 174.865 175.510 -0.009 0.000 1.127 306 N CA 0.202 53.250 53.050 -0.003 0.000 0.834 306 N CB 0.542 39.025 38.487 -0.007 0.000 1.014 306 N HN 0.130 nan 8.380 nan 0.000 0.491 307 K N -0.181 120.216 120.400 -0.005 0.000 3.160 307 K HA -0.174 4.145 4.320 -0.001 0.000 0.280 307 K C -0.557 176.034 176.600 -0.015 0.000 1.154 307 K CA 0.469 56.754 56.287 -0.003 0.000 0.822 307 K CB -1.709 30.793 32.500 0.003 0.000 1.239 307 K HN 0.156 nan 8.250 nan 0.000 0.489 308 L N 0.552 121.757 121.223 -0.030 0.000 2.312 308 L HA 0.363 4.703 4.340 -0.001 0.000 0.281 308 L C 0.613 177.444 176.870 -0.065 0.000 1.070 308 L CA -0.765 54.042 54.840 -0.054 0.000 0.805 308 L CB 1.585 43.603 42.059 -0.069 0.000 1.174 308 L HN -0.002 nan 8.230 nan 0.000 0.434 309 V N 4.880 124.732 119.914 -0.104 0.000 2.732 309 V HA 0.395 4.515 4.120 -0.001 0.000 0.297 309 V C -0.397 175.539 176.094 -0.262 0.000 1.060 309 V CA -0.368 61.830 62.300 -0.170 0.000 1.038 309 V CB 1.942 33.628 31.823 -0.228 0.000 1.003 309 V HN 0.471 nan 8.190 nan 0.000 0.481 310 V N 6.367 126.164 119.914 -0.195 0.000 2.378 310 V HA 0.448 4.567 4.120 -0.001 0.000 0.288 310 V C -0.541 175.564 176.094 0.019 0.000 1.016 310 V CA -0.502 61.733 62.300 -0.108 0.000 0.840 310 V CB 1.190 33.002 31.823 -0.019 0.000 0.994 310 V HN 0.967 nan 8.190 nan 0.000 0.431 311 H N 5.607 124.684 119.070 0.012 0.000 2.530 311 H HA 0.300 4.855 4.556 -0.001 0.000 0.246 311 H C -2.527 172.905 175.328 0.174 0.000 1.346 311 H CA -1.930 54.122 56.048 0.007 0.000 1.424 311 H CB 1.606 31.320 29.762 -0.080 0.000 1.445 311 H HN 0.484 nan 8.280 nan 0.000 0.511 312 P HA -0.021 nan 4.420 nan 0.000 0.272 312 P C -0.953 176.517 177.300 0.283 0.000 1.230 312 P CA -0.060 63.129 63.100 0.149 0.000 0.788 312 P CB 1.155 32.877 31.700 0.037 0.000 0.949 313 Y N -2.241 118.188 120.300 0.215 0.000 2.545 313 Y HA 0.769 5.318 4.550 -0.001 0.000 0.348 313 Y C -0.964 175.061 175.900 0.209 0.000 1.002 313 Y CA -1.128 57.051 58.100 0.132 0.000 1.039 313 Y CB 0.999 39.370 38.460 -0.148 0.000 1.271 313 Y HN 0.168 nan 8.280 nan 0.000 0.467 314 T N 2.708 117.435 114.554 0.287 0.000 2.879 314 T HA 0.413 4.762 4.350 -0.001 0.000 0.290 314 T C -1.128 173.650 174.700 0.129 0.000 0.993 314 T CA -0.685 61.482 62.100 0.113 0.000 0.975 314 T CB 1.394 70.125 68.868 -0.227 0.000 0.981 314 T HN 0.627 nan 8.240 nan 0.000 0.439 315 V N 5.283 125.200 119.914 0.005 0.000 2.405 315 V HA 0.327 4.446 4.120 -0.001 0.000 0.264 315 V C 0.427 176.511 176.094 -0.017 0.000 1.048 315 V CA -0.113 62.085 62.300 -0.171 0.000 0.966 315 V CB -0.074 31.551 31.823 -0.330 0.000 1.015 315 V HN 0.655 nan 8.190 nan 0.000 0.477 316 R N 3.121 123.611 120.500 -0.016 0.000 2.409 316 R HA 0.297 4.636 4.340 -0.001 0.000 0.313 316 R C 1.103 177.322 176.300 -0.135 0.000 0.953 316 R CA -0.245 55.914 56.100 0.099 0.000 0.849 316 R CB 1.604 31.978 30.300 0.123 0.000 1.171 316 R HN 0.800 nan 8.270 nan 0.000 0.458 317 S N 0.548 115.970 115.700 -0.464 0.000 2.474 317 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 317 S C 0.919 175.325 174.600 -0.323 0.000 0.997 317 S CA 1.091 58.972 58.200 -0.532 0.000 0.949 317 S CB -0.134 62.576 63.200 -0.815 0.000 0.766 317 S HN 0.702 nan 8.310 nan 0.000 0.517 318 D N 0.445 120.730 120.400 -0.192 0.000 2.368 318 D HA 0.199 4.838 4.640 -0.001 0.000 0.218 318 D C 0.323 176.684 176.300 0.102 0.000 1.112 318 D CA -0.128 53.867 54.000 -0.007 0.000 0.834 318 D CB -0.119 40.743 40.800 0.104 0.000 0.953 318 D HN 0.444 nan 8.370 nan 0.000 0.505 319 K N 0.710 121.151 120.400 0.069 0.000 3.306 319 K HA 0.170 4.490 4.320 -0.001 0.000 0.169 319 K C -1.378 175.262 176.600 0.067 0.000 1.110 319 K CA -0.554 55.806 56.287 0.121 0.000 0.783 319 K CB 0.322 32.970 32.500 0.246 0.000 0.958 319 K HN -0.116 nan 8.250 nan 0.000 0.581 320 L N 2.724 123.939 121.223 -0.013 0.000 2.375 320 L HA 0.501 4.841 4.340 -0.001 0.000 0.271 320 L C -1.861 174.961 176.870 -0.081 0.000 1.107 320 L CA -2.049 52.748 54.840 -0.072 0.000 0.806 320 L CB 0.413 42.394 42.059 -0.130 0.000 1.146 320 L HN 0.408 nan 8.230 nan 0.000 0.447 321 P HA 0.182 nan 4.420 nan 0.000 0.277 321 P C 0.031 177.097 177.300 -0.389 0.000 1.240 321 P CA -0.453 62.446 63.100 -0.335 0.000 0.798 321 P CB 0.891 32.163 31.700 -0.712 0.000 0.979 322 E N 0.813 120.855 120.200 -0.263 0.000 2.273 322 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 322 E C 1.310 177.869 176.600 -0.069 0.000 1.002 322 E CA 1.434 57.760 56.400 -0.124 0.000 0.828 322 E CB -0.479 29.199 29.700 -0.037 0.000 0.747 322 E HN 0.639 nan 8.360 nan 0.000 0.491 323 Y N 0.397 120.711 120.300 0.023 0.000 2.546 323 Y HA 0.104 4.653 4.550 -0.001 0.000 0.287 323 Y C 0.830 176.724 175.900 -0.009 0.000 1.158 323 Y CA 0.498 58.604 58.100 0.010 0.000 1.307 323 Y CB -0.417 38.053 38.460 0.017 0.000 1.036 323 Y HN -0.206 nan 8.280 nan 0.000 0.532 324 T N -2.692 111.862 114.554 -0.000 0.000 3.141 324 T HA 0.381 4.730 4.350 -0.001 0.000 0.377 324 T C -2.485 172.172 174.700 -0.072 0.000 1.258 324 T CA -2.209 59.886 62.100 -0.008 0.000 1.263 324 T CB 1.810 70.646 68.868 -0.053 0.000 1.066 324 T HN -0.200 nan 8.240 nan 0.000 0.546 325 P HA -0.058 nan 4.420 nan 0.000 0.217 325 P C 0.271 177.540 177.300 -0.053 0.000 1.148 325 P CA 1.327 64.404 63.100 -0.038 0.000 0.828 325 P CB 0.152 31.845 31.700 -0.011 0.000 0.783 326 D N -2.673 117.695 120.400 -0.054 0.000 2.671 326 D HA 0.050 4.689 4.640 -0.001 0.000 0.232 326 D C 0.839 177.071 176.300 -0.113 0.000 1.114 326 D CA -0.783 53.177 54.000 -0.066 0.000 0.858 326 D CB 2.017 42.805 40.800 -0.020 0.000 1.544 326 D HN -0.243 nan 8.370 nan 0.000 0.471 327 V N 2.136 121.951 119.914 -0.165 0.000 2.453 327 V HA -0.285 3.835 4.120 -0.001 0.000 0.252 327 V C 1.610 177.538 176.094 -0.278 0.000 1.068 327 V CA 1.928 64.040 62.300 -0.313 0.000 1.070 327 V CB -0.719 30.889 31.823 -0.359 0.000 0.664 327 V HN 0.511 nan 8.190 nan 0.000 0.461 328 N N -0.109 118.590 118.700 -0.002 0.000 2.223 328 N HA -0.193 4.546 4.740 -0.001 0.000 0.185 328 N C 1.822 177.363 175.510 0.052 0.000 1.016 328 N CA 1.624 54.777 53.050 0.172 0.000 0.863 328 N CB -0.326 38.363 38.487 0.337 0.000 0.983 328 N HN 0.651 nan 8.380 nan 0.000 0.429 329 Q N -0.135 119.668 119.800 0.005 0.000 2.167 329 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 329 Q C 1.817 177.769 176.000 -0.080 0.000 0.970 329 Q CA 0.671 56.479 55.803 0.008 0.000 0.855 329 Q CB -0.005 28.742 28.738 0.015 0.000 0.911 329 Q HN 0.194 nan 8.270 nan 0.000 0.438 330 L N -1.006 120.082 121.223 -0.224 0.000 2.131 330 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 330 L C 1.546 178.160 176.870 -0.428 0.000 1.087 330 L CA 1.594 56.225 54.840 -0.349 0.000 0.767 330 L CB -0.351 41.383 42.059 -0.540 0.000 0.917 330 L HN 0.135 nan 8.230 nan 0.000 0.441 331 Y N -0.299 119.703 120.300 -0.497 0.000 2.242 331 Y HA -0.206 4.343 4.550 -0.001 0.000 0.291 331 Y C 2.479 177.997 175.900 -0.635 0.000 1.137 331 Y CA 1.511 59.173 58.100 -0.731 0.000 1.181 331 Y CB -0.721 37.057 38.460 -1.136 0.000 0.989 331 Y HN 0.349 nan 8.280 nan 0.000 0.527 332 D N -0.449 119.762 120.400 -0.315 0.000 2.084 332 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 332 D C 2.291 178.641 176.300 0.084 0.000 0.985 332 D CA 1.372 55.451 54.000 0.133 0.000 0.826 332 D CB -0.274 40.709 40.800 0.304 0.000 0.978 332 D HN 0.173 nan 8.370 nan 0.000 0.456 333 A N -0.006 122.812 122.820 -0.003 0.000 1.948 333 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 333 A C 2.394 179.962 177.584 -0.026 0.000 1.177 333 A CA 1.422 53.452 52.037 -0.012 0.000 0.636 333 A CB -0.748 18.232 19.000 -0.033 0.000 0.815 333 A HN 0.389 nan 8.150 nan 0.000 0.449 334 L N -3.098 118.070 121.223 -0.091 0.000 2.145 334 L HA -0.031 4.308 4.340 -0.001 0.000 0.201 334 L C 2.543 179.403 176.870 -0.017 0.000 1.075 334 L CA 0.844 55.617 54.840 -0.112 0.000 0.773 334 L CB -0.586 41.313 42.059 -0.268 0.000 0.936 334 L HN 0.346 nan 8.230 nan 0.000 0.451 335 Y N 0.625 120.932 120.300 0.011 0.000 2.220 335 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 335 Y C 2.255 178.212 175.900 0.094 0.000 1.129 335 Y CA 1.365 59.506 58.100 0.068 0.000 1.161 335 Y CB -0.494 38.042 38.460 0.126 0.000 0.997 335 Y HN 0.256 nan 8.280 nan 0.000 0.522 336 N N -0.998 117.870 118.700 0.281 0.000 2.414 336 N HA -0.030 4.709 4.740 -0.001 0.000 0.189 336 N C 1.756 177.338 175.510 0.119 0.000 1.039 336 N CA 0.330 53.496 53.050 0.192 0.000 0.889 336 N CB -0.005 38.608 38.487 0.212 0.000 1.085 336 N HN 0.053 nan 8.380 nan 0.000 0.442 337 K N 1.235 121.693 120.400 0.096 0.000 1.985 337 K HA -0.011 4.308 4.320 -0.001 0.000 0.210 337 K C 1.985 178.611 176.600 0.044 0.000 1.047 337 K CA 1.397 57.718 56.287 0.056 0.000 0.932 337 K CB -0.124 32.397 32.500 0.034 0.000 0.716 337 K HN 0.123 nan 8.250 nan 0.000 0.439 338 A N -0.020 122.823 122.820 0.038 0.000 2.014 338 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 338 A C 1.413 179.026 177.584 0.050 0.000 1.163 338 A CA 1.338 53.392 52.037 0.029 0.000 0.652 338 A CB -0.561 18.445 19.000 0.011 0.000 0.808 338 A HN 0.629 nan 8.150 nan 0.000 0.449 339 G N -0.578 108.271 108.800 0.082 0.000 2.160 339 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.244 339 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.244 339 G C 0.386 175.354 174.900 0.114 0.000 1.022 339 G CA 0.565 45.726 45.100 0.102 0.000 0.741 339 G HN 1.773 nan 8.290 nan 0.000 0.508 340 V N -2.177 117.809 119.914 0.119 0.000 2.999 340 V HA 0.381 4.500 4.120 -0.001 0.000 0.307 340 V C 1.315 177.535 176.094 0.209 0.000 1.084 340 V CA 0.746 63.120 62.300 0.123 0.000 1.155 340 V CB 0.688 32.549 31.823 0.064 0.000 0.975 340 V HN 0.220 nan 8.190 nan 0.000 0.490 341 N N 2.378 121.198 118.700 0.201 0.000 2.494 341 N HA 0.408 5.147 4.740 -0.001 0.000 0.182 341 N C 0.513 176.190 175.510 0.278 0.000 1.076 341 N CA 0.976 54.162 53.050 0.228 0.000 0.908 341 N CB 0.237 38.847 38.487 0.205 0.000 0.967 341 N HN 1.225 nan 8.380 nan 0.000 0.449 342 G N -0.697 108.283 108.800 0.299 0.000 2.322 342 G HA2 0.491 4.451 3.960 -0.001 0.000 0.295 342 G HA3 0.491 4.451 3.960 -0.001 0.000 0.295 342 G C -2.351 172.524 174.900 -0.041 0.000 1.369 342 G CA -0.892 44.301 45.100 0.157 0.000 0.821 342 G HN 0.155 nan 8.290 nan 0.000 0.536 343 L N -3.136 117.968 121.223 -0.198 0.000 2.710 343 L HA 0.843 5.182 4.340 -0.001 0.000 0.260 343 L C -1.424 175.319 176.870 -0.213 0.000 0.993 343 L CA -1.331 53.387 54.840 -0.204 0.000 0.877 343 L CB 0.880 42.775 42.059 -0.274 0.000 1.461 343 L HN 0.476 nan 8.230 nan 0.000 0.413 344 F N 0.261 120.186 119.950 -0.042 0.000 2.420 344 F HA 0.724 5.250 4.527 -0.001 0.000 0.352 344 F C 0.897 176.713 175.800 0.026 0.000 1.108 344 F CA 0.147 58.148 58.000 0.002 0.000 1.162 344 F CB 1.782 40.809 39.000 0.047 0.000 1.118 344 F HN 0.734 nan 8.300 nan 0.000 0.510 345 T N 1.679 116.380 114.554 0.246 0.000 2.909 345 T HA 0.247 4.597 4.350 -0.001 0.000 0.299 345 T C 0.106 174.906 174.700 0.168 0.000 1.073 345 T CA -0.726 61.502 62.100 0.213 0.000 0.999 345 T CB 1.213 70.267 68.868 0.310 0.000 1.098 345 T HN 0.490 nan 8.240 nan 0.000 0.477 346 D N 1.946 122.389 120.400 0.071 0.000 2.355 346 D HA 0.184 4.824 4.640 -0.001 0.000 0.218 346 D C -0.256 175.654 176.300 -0.650 0.000 1.004 346 D CA 0.700 54.540 54.000 -0.266 0.000 0.880 346 D CB 0.044 40.570 40.800 -0.458 0.000 0.911 346 D HN 0.458 nan 8.370 nan 0.000 0.528 347 F N -0.322 119.611 119.950 -0.028 0.000 2.550 347 F HA 0.305 4.831 4.527 -0.001 0.000 0.348 347 F C -1.720 174.174 175.800 0.156 0.000 1.219 347 F CA -2.212 55.788 58.000 0.000 0.000 1.203 347 F CB 1.728 40.732 39.000 0.007 0.000 1.436 347 F HN -0.215 nan 8.300 nan 0.000 0.541 348 P HA -0.255 nan 4.420 nan 0.000 0.215 348 P C 1.508 178.920 177.300 0.187 0.000 1.163 348 P CA 1.978 65.191 63.100 0.188 0.000 0.894 348 P CB 0.187 31.981 31.700 0.157 0.000 0.791 349 D N 0.235 120.782 120.400 0.246 0.000 2.149 349 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 349 D C 1.475 177.878 176.300 0.172 0.000 0.990 349 D CA 1.588 55.702 54.000 0.190 0.000 0.839 349 D CB -0.866 40.051 40.800 0.195 0.000 0.948 349 D HN 0.215 nan 8.370 nan 0.000 0.460 350 K N 0.494 121.046 120.400 0.254 0.000 2.057 350 K HA 0.029 4.349 4.320 -0.001 0.000 0.206 350 K C 2.400 178.982 176.600 -0.029 0.000 1.050 350 K CA 1.267 57.688 56.287 0.225 0.000 0.935 350 K CB -0.181 32.547 32.500 0.381 0.000 0.715 350 K HN 0.213 nan 8.250 nan 0.000 0.439 351 A N 1.175 123.856 122.820 -0.232 0.000 1.873 351 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 351 A C 2.413 179.893 177.584 -0.173 0.000 1.186 351 A CA 1.266 52.927 52.037 -0.627 0.000 0.616 351 A CB -0.682 18.127 19.000 -0.319 0.000 0.823 351 A HN 0.050 nan 8.150 nan 0.000 0.442 352 V N 0.284 120.170 119.914 -0.046 0.000 2.255 352 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 352 V C 2.471 178.558 176.094 -0.011 0.000 1.051 352 V CA 2.502 64.792 62.300 -0.018 0.000 1.018 352 V CB -0.729 31.101 31.823 0.011 0.000 0.641 352 V HN 0.558 nan 8.190 nan 0.000 0.445 353 K N -0.856 119.556 120.400 0.019 0.000 2.147 353 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 353 K C 2.039 178.652 176.600 0.023 0.000 1.049 353 K CA 1.818 58.120 56.287 0.025 0.000 0.936 353 K CB -0.338 32.196 32.500 0.057 0.000 0.722 353 K HN 0.489 nan 8.250 nan 0.000 0.446 354 F N 1.416 121.304 119.950 -0.103 0.000 2.146 354 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 354 F C 1.633 177.369 175.800 -0.107 0.000 1.096 354 F CA 1.212 59.162 58.000 -0.084 0.000 1.275 354 F CB -0.077 38.854 39.000 -0.115 0.000 1.008 354 F HN -0.124 nan 8.300 nan 0.000 0.480 355 L N 0.174 121.404 121.223 0.011 0.000 2.201 355 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 355 L C 1.246 178.004 176.870 -0.188 0.000 1.105 355 L CA 1.259 56.012 54.840 -0.146 0.000 0.775 355 L CB -0.654 41.291 42.059 -0.191 0.000 0.913 355 L HN 0.236 nan 8.230 nan 0.000 0.440 356 N N -0.564 118.050 118.700 -0.143 0.000 2.314 356 N HA 0.038 4.778 4.740 -0.001 0.000 0.200 356 N C 0.252 175.680 175.510 -0.137 0.000 1.135 356 N CA -0.238 52.740 53.050 -0.119 0.000 0.835 356 N CB 0.471 38.913 38.487 -0.074 0.000 0.989 356 N HN 0.290 nan 8.380 nan 0.000 0.478 357 K N 0.000 120.271 120.400 -0.215 0.000 2.780 357 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 357 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 357 K CB 0.000 32.289 32.500 -0.352 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543