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 3m44_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAIIAGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.314 176.300 0.023 0.000 0.893 5 R CA 0.000 56.129 56.100 0.048 0.000 0.921 5 R CB 0.000 30.340 30.300 0.067 0.000 0.687 6 V N 1.828 121.748 119.914 0.009 0.000 2.490 6 V HA -0.202 3.923 4.120 0.009 0.000 0.250 6 V C 1.234 177.313 176.094 -0.025 0.000 1.061 6 V CA 2.727 65.023 62.300 -0.007 0.000 1.064 6 V CB -0.026 31.793 31.823 -0.006 0.000 0.670 6 V HN 0.895 nan 8.190 nan 0.000 0.461 7 D N 0.339 120.725 120.400 -0.023 0.000 2.347 7 D HA 0.001 4.646 4.640 0.009 0.000 0.213 7 D C 0.759 177.016 176.300 -0.072 0.000 0.985 7 D CA 1.020 54.996 54.000 -0.040 0.000 0.879 7 D CB -0.494 40.290 40.800 -0.027 0.000 0.919 7 D HN 0.520 nan 8.370 nan 0.000 0.526 8 V N -1.655 118.208 119.914 -0.083 0.000 2.975 8 V HA 0.539 4.664 4.120 0.009 0.000 0.318 8 V C 0.695 176.616 176.094 -0.288 0.000 1.077 8 V CA -1.466 60.720 62.300 -0.191 0.000 1.000 8 V CB 1.508 33.247 31.823 -0.139 0.000 1.066 8 V HN 0.124 nan 8.190 nan 0.000 0.452 9 M N 0.715 120.012 119.600 -0.506 0.000 2.252 9 M HA 0.398 4.883 4.480 0.009 0.000 0.333 9 M C -0.734 175.352 176.300 -0.356 0.000 1.111 9 M CA 0.450 55.499 55.300 -0.417 0.000 1.140 9 M CB -0.182 32.172 32.600 -0.410 0.000 1.538 9 M HN 0.592 nan 8.290 nan 0.000 0.448 10 D N 3.258 123.574 120.400 -0.139 0.000 2.313 10 D HA 0.408 5.053 4.640 0.009 0.000 0.239 10 D C -0.856 175.459 176.300 0.026 0.000 1.142 10 D CA -0.229 53.759 54.000 -0.020 0.000 0.847 10 D CB 1.656 42.456 40.800 -0.000 0.000 1.082 10 D HN 0.446 nan 8.370 nan 0.000 0.480 11 V N 4.006 123.993 119.914 0.121 0.000 2.370 11 V HA 0.200 4.326 4.120 0.009 0.000 0.279 11 V C 0.586 176.750 176.094 0.116 0.000 1.029 11 V CA -0.757 61.630 62.300 0.146 0.000 0.870 11 V CB 1.484 33.462 31.823 0.259 0.000 0.984 11 V HN 0.525 nan 8.190 nan 0.000 0.451 12 M N 5.880 125.532 119.600 0.088 0.000 2.269 12 M HA 0.114 4.599 4.480 0.009 0.000 0.350 12 M C 0.946 177.298 176.300 0.088 0.000 1.429 12 M CA 0.601 55.947 55.300 0.077 0.000 1.063 12 M CB -0.237 32.402 32.600 0.064 0.000 1.841 12 M HN 0.824 nan 8.290 nan 0.000 0.455 13 N N 3.522 122.271 118.700 0.082 0.000 2.732 13 N HA -0.245 4.500 4.740 0.009 0.000 0.250 13 N C -0.483 175.071 175.510 0.073 0.000 1.097 13 N CA 1.509 54.606 53.050 0.078 0.000 0.812 13 N CB -1.122 37.421 38.487 0.094 0.000 1.148 13 N HN 0.913 nan 8.380 nan 0.000 0.572 14 R N -2.552 118.001 120.500 0.089 0.000 3.758 14 R HA -0.214 4.131 4.340 0.009 0.000 0.299 14 R C -0.442 175.902 176.300 0.072 0.000 1.182 14 R CA 1.047 57.201 56.100 0.090 0.000 0.809 14 R CB -1.648 28.689 30.300 0.063 0.000 1.249 14 R HN 0.298 nan 8.270 nan 0.000 0.497 15 L N 0.869 122.138 121.223 0.077 0.000 2.404 15 L HA 0.527 4.873 4.340 0.009 0.000 0.272 15 L C -0.496 176.415 176.870 0.068 0.000 0.980 15 L CA -0.626 54.250 54.840 0.060 0.000 0.836 15 L CB 1.558 43.646 42.059 0.049 0.000 1.238 15 L HN 0.091 nan 8.230 nan 0.000 0.408 16 I N 5.084 125.688 120.570 0.057 0.000 2.359 16 I HA 0.303 4.479 4.170 0.009 0.000 0.294 16 I C -0.552 175.590 176.117 0.042 0.000 0.987 16 I CA -0.845 60.484 61.300 0.049 0.000 1.225 16 I CB 1.746 39.766 38.000 0.032 0.000 1.366 16 I HN 0.490 nan 8.210 nan 0.000 0.466 17 L N 7.102 128.354 121.223 0.049 0.000 2.281 17 L HA 0.488 4.833 4.340 0.009 0.000 0.285 17 L C 0.294 177.197 176.870 0.056 0.000 1.074 17 L CA 0.063 54.943 54.840 0.067 0.000 0.817 17 L CB 0.840 42.948 42.059 0.083 0.000 1.168 17 L HN 0.685 nan 8.230 nan 0.000 0.434 18 A N 6.253 129.125 122.820 0.085 0.000 2.415 18 A HA 0.414 4.739 4.320 0.009 0.000 0.309 18 A C 0.066 177.719 177.584 0.116 0.000 1.356 18 A CA -0.470 51.613 52.037 0.078 0.000 0.998 18 A CB -0.404 18.654 19.000 0.096 0.000 1.145 18 A HN 0.762 nan 8.150 nan 0.000 0.545 19 M N 3.129 122.726 119.600 -0.005 0.000 2.664 19 M HA 0.251 4.736 4.480 0.009 0.000 0.332 19 M C -0.595 175.583 176.300 -0.204 0.000 1.354 19 M CA -0.727 54.516 55.300 -0.095 0.000 1.399 19 M CB -0.401 32.181 32.600 -0.030 0.000 1.224 19 M HN 0.515 nan 8.290 nan 0.000 0.479 20 D N 2.948 123.125 120.400 -0.372 0.000 2.349 20 D HA 0.155 4.800 4.640 0.009 0.000 0.214 20 D C 0.200 176.302 176.300 -0.329 0.000 1.063 20 D CA 0.251 54.095 54.000 -0.260 0.000 0.847 20 D CB 0.124 40.888 40.800 -0.060 0.000 0.933 20 D HN 0.481 nan 8.370 nan 0.000 0.513 21 L N 0.458 121.384 121.223 -0.495 0.000 2.461 21 L HA 0.141 4.487 4.340 0.009 0.000 0.272 21 L C 1.699 178.507 176.870 -0.103 0.000 1.197 21 L CA 0.108 54.784 54.840 -0.273 0.000 0.836 21 L CB 0.704 42.620 42.059 -0.239 0.000 1.105 21 L HN -0.221 nan 8.230 nan 0.000 0.477 22 M N 1.235 120.808 119.600 -0.045 0.000 2.382 22 M HA 0.078 4.563 4.480 0.009 0.000 0.247 22 M C 0.122 176.432 176.300 0.016 0.000 1.104 22 M CA 0.056 55.353 55.300 -0.006 0.000 1.030 22 M CB 0.068 32.669 32.600 0.002 0.000 1.424 22 M HN 0.641 nan 8.290 nan 0.000 0.486 23 N N 0.917 119.628 118.700 0.019 0.000 2.399 23 N HA 0.183 4.928 4.740 0.009 0.000 0.295 23 N C 0.236 175.778 175.510 0.054 0.000 1.048 23 N CA -0.327 52.743 53.050 0.033 0.000 0.886 23 N CB 1.611 40.114 38.487 0.027 0.000 1.185 23 N HN 0.132 nan 8.380 nan 0.000 0.487 24 R N 1.869 122.407 120.500 0.064 0.000 2.091 24 R HA -0.158 4.188 4.340 0.009 0.000 0.238 24 R C 0.304 176.643 176.300 0.066 0.000 1.136 24 R CA 1.708 57.861 56.100 0.088 0.000 0.959 24 R CB -0.077 30.268 30.300 0.074 0.000 0.856 24 R HN 0.600 nan 8.270 nan 0.000 0.437 25 D N 0.817 121.243 120.400 0.044 0.000 2.092 25 D HA -0.169 4.477 4.640 0.009 0.000 0.193 25 D C 1.505 177.828 176.300 0.039 0.000 0.994 25 D CA 1.478 55.498 54.000 0.033 0.000 0.828 25 D CB -0.450 40.366 40.800 0.026 0.000 0.963 25 D HN 0.310 nan 8.370 nan 0.000 0.450 26 D N 0.621 121.046 120.400 0.042 0.000 2.117 26 D HA -0.083 4.562 4.640 0.009 0.000 0.197 26 D C 2.039 178.371 176.300 0.054 0.000 0.987 26 D CA 1.240 55.266 54.000 0.043 0.000 0.829 26 D CB -0.375 40.447 40.800 0.037 0.000 0.961 26 D HN 0.152 nan 8.370 nan 0.000 0.460 27 A N 0.772 123.638 122.820 0.078 0.000 1.877 27 A HA -0.116 4.209 4.320 0.009 0.000 0.216 27 A C 2.389 180.055 177.584 0.136 0.000 1.186 27 A CA 0.925 53.053 52.037 0.152 0.000 0.620 27 A CB -0.832 18.332 19.000 0.272 0.000 0.822 27 A HN 0.196 nan 8.150 nan 0.000 0.443 28 L N -1.069 120.185 121.223 0.052 0.000 2.083 28 L HA -0.183 4.162 4.340 0.009 0.000 0.209 28 L C 2.804 179.707 176.870 0.054 0.000 1.083 28 L CA 1.768 56.603 54.840 -0.008 0.000 0.752 28 L CB -0.452 41.592 42.059 -0.025 0.000 0.899 28 L HN 0.501 nan 8.230 nan 0.000 0.433 29 R N -0.061 120.459 120.500 0.035 0.000 2.096 29 R HA -0.133 4.212 4.340 0.009 0.000 0.235 29 R C 2.117 178.406 176.300 -0.018 0.000 1.127 29 R CA 1.413 57.526 56.100 0.021 0.000 0.968 29 R CB -0.099 30.218 30.300 0.029 0.000 0.861 29 R HN 0.145 nan 8.270 nan 0.000 0.440 30 V N 0.197 120.107 119.914 -0.006 0.000 2.379 30 V HA -0.159 3.966 4.120 0.009 0.000 0.245 30 V C 2.117 178.155 176.094 -0.094 0.000 1.044 30 V CA 2.165 64.463 62.300 -0.002 0.000 1.036 30 V CB -0.322 31.546 31.823 0.074 0.000 0.664 30 V HN 0.455 nan 8.190 nan 0.000 0.453 31 T N 0.479 114.922 114.554 -0.185 0.000 2.777 31 T HA -0.089 4.266 4.350 0.009 0.000 0.266 31 T C 1.956 176.112 174.700 -0.907 0.000 1.040 31 T CA 1.499 63.354 62.100 -0.407 0.000 1.141 31 T CB -0.644 68.050 68.868 -0.288 0.000 0.868 31 T HN 0.593 nan 8.240 nan 0.000 0.444 32 G N 1.375 109.462 108.800 -1.189 0.000 2.442 32 G HA2 -0.200 3.765 3.960 0.009 0.000 0.219 32 G HA3 -0.200 3.765 3.960 0.009 0.000 0.219 32 G C 1.406 176.118 174.900 -0.314 0.000 1.141 32 G CA 0.583 45.170 45.100 -0.854 0.000 0.763 32 G HN 0.524 nan 8.290 nan 0.000 0.554 33 E N -0.199 119.887 120.200 -0.191 0.000 2.338 33 E HA -0.031 4.325 4.350 0.009 0.000 0.197 33 E C 2.297 178.886 176.600 -0.017 0.000 1.007 33 E CA 1.014 57.375 56.400 -0.065 0.000 0.849 33 E CB 0.090 29.780 29.700 -0.016 0.000 0.774 33 E HN 0.527 nan 8.360 nan 0.000 0.506 34 V N -1.740 118.143 119.914 -0.052 0.000 3.427 34 V HA 0.263 4.388 4.120 0.009 0.000 0.305 34 V C 1.655 177.751 176.094 0.004 0.000 1.412 34 V CA -0.189 62.160 62.300 0.082 0.000 1.086 34 V CB 0.474 32.353 31.823 0.093 0.000 0.964 34 V HN -0.053 nan 8.190 nan 0.000 0.439 35 R N 2.095 122.520 120.500 -0.124 0.000 2.193 35 R HA -0.101 4.244 4.340 0.009 0.000 0.229 35 R C 1.927 178.162 176.300 -0.109 0.000 1.110 35 R CA 1.999 58.034 56.100 -0.108 0.000 0.988 35 R CB -0.665 29.571 30.300 -0.106 0.000 0.871 35 R HN 0.764 nan 8.270 nan 0.000 0.458 36 E N -1.423 118.637 120.200 -0.233 0.000 2.274 36 E HA -0.179 4.176 4.350 0.009 0.000 0.194 36 E C 0.535 176.859 176.600 -0.460 0.000 0.996 36 E CA 0.979 57.129 56.400 -0.417 0.000 0.840 36 E CB 0.073 29.359 29.700 -0.691 0.000 0.772 36 E HN 0.490 nan 8.360 nan 0.000 0.491 37 Y N -0.703 119.593 120.300 -0.006 0.000 2.581 37 Y HA 0.353 4.908 4.550 0.008 0.000 0.271 37 Y C 0.682 176.587 175.900 0.009 0.000 1.100 37 Y CA -0.097 58.004 58.100 0.001 0.000 1.281 37 Y CB 0.894 39.353 38.460 -0.003 0.000 1.237 37 Y HN -0.129 nan 8.280 nan 0.000 0.514 38 I N 1.341 121.995 120.570 0.140 0.000 2.509 38 I HA 0.181 4.356 4.170 0.009 0.000 0.293 38 I C -0.323 175.832 176.117 0.065 0.000 1.020 38 I CA -0.474 60.886 61.300 0.099 0.000 1.088 38 I CB 1.936 39.991 38.000 0.093 0.000 1.267 38 I HN 0.062 nan 8.210 nan 0.000 0.430 39 D N 2.125 122.566 120.400 0.068 0.000 2.469 39 D HA 0.073 4.718 4.640 0.009 0.000 0.213 39 D C -0.125 176.220 176.300 0.075 0.000 1.135 39 D CA 0.045 54.086 54.000 0.067 0.000 0.834 39 D CB 0.663 41.496 40.800 0.055 0.000 1.009 39 D HN 0.281 nan 8.370 nan 0.000 0.507 40 T N 0.408 115.005 114.554 0.072 0.000 2.881 40 T HA 0.501 4.857 4.350 0.009 0.000 0.291 40 T C -0.795 173.932 174.700 0.045 0.000 0.990 40 T CA -0.541 61.593 62.100 0.058 0.000 0.976 40 T CB 2.250 71.156 68.868 0.063 0.000 0.970 40 T HN -0.133 nan 8.240 nan 0.000 0.438 41 V N 3.550 123.480 119.914 0.028 0.000 2.540 41 V HA 0.529 4.654 4.120 0.009 0.000 0.302 41 V C -0.016 176.022 176.094 -0.094 0.000 1.035 41 V CA -1.008 61.291 62.300 -0.002 0.000 0.873 41 V CB 2.026 33.883 31.823 0.056 0.000 0.992 41 V HN 0.716 nan 8.190 nan 0.000 0.428 42 K N 4.837 125.173 120.400 -0.106 0.000 2.213 42 K HA 0.596 4.921 4.320 0.009 0.000 0.270 42 K C -1.277 175.215 176.600 -0.181 0.000 1.002 42 K CA -0.546 55.644 56.287 -0.161 0.000 0.868 42 K CB 0.866 33.282 32.500 -0.139 0.000 1.093 42 K HN 0.466 nan 8.250 nan 0.000 0.454 43 I N 3.002 123.431 120.570 -0.235 0.000 2.530 43 I HA 0.429 4.604 4.170 0.009 0.000 0.297 43 I C 0.674 176.714 176.117 -0.130 0.000 1.011 43 I CA -0.516 60.651 61.300 -0.221 0.000 1.107 43 I CB 1.400 39.215 38.000 -0.308 0.000 1.285 43 I HN 0.848 nan 8.210 nan 0.000 0.436 44 G N 3.557 112.337 108.800 -0.034 0.000 3.108 44 G HA2 0.412 4.377 3.960 0.009 0.000 0.268 44 G HA3 0.412 4.377 3.960 0.009 0.000 0.268 44 G C 0.192 175.152 174.900 0.100 0.000 1.361 44 G CA -0.245 44.883 45.100 0.046 0.000 1.047 44 G HN 0.552 nan 8.290 nan 0.000 0.540 45 Y N 0.319 120.658 120.300 0.065 0.000 2.274 45 Y HA -0.057 4.498 4.550 0.009 0.000 0.290 45 Y C 0.054 175.916 175.900 -0.063 0.000 1.145 45 Y CA 1.153 59.187 58.100 -0.110 0.000 1.203 45 Y CB -0.466 37.873 38.460 -0.202 0.000 0.984 45 Y HN 0.326 nan 8.280 nan 0.000 0.533 46 P HA -0.229 nan 4.420 nan 0.000 0.215 46 P C 1.614 178.939 177.300 0.042 0.000 1.157 46 P CA 1.303 64.438 63.100 0.057 0.000 0.874 46 P CB -0.014 31.707 31.700 0.034 0.000 0.790 47 L N -0.005 121.240 121.223 0.037 0.000 2.044 47 L HA -0.093 4.253 4.340 0.009 0.000 0.205 47 L C 2.233 179.137 176.870 0.057 0.000 1.075 47 L CA 1.687 56.547 54.840 0.033 0.000 0.747 47 L CB -1.387 40.675 42.059 0.005 0.000 0.903 47 L HN -0.108 nan 8.230 nan 0.000 0.435 48 V N -2.588 117.375 119.914 0.082 0.000 2.548 48 V HA -0.176 3.949 4.120 0.009 0.000 0.249 48 V C 2.309 178.443 176.094 0.066 0.000 1.055 48 V CA 1.668 64.025 62.300 0.096 0.000 1.065 48 V CB -0.916 31.004 31.823 0.161 0.000 0.681 48 V HN 0.435 nan 8.190 nan 0.000 0.462 49 L N 0.615 121.869 121.223 0.052 0.000 2.141 49 L HA -0.052 4.293 4.340 0.009 0.000 0.209 49 L C 2.785 179.657 176.870 0.003 0.000 1.094 49 L CA 1.634 56.473 54.840 -0.002 0.000 0.763 49 L CB -0.662 41.368 42.059 -0.049 0.000 0.908 49 L HN 0.337 nan 8.230 nan 0.000 0.437 50 S N -0.744 114.967 115.700 0.018 0.000 2.395 50 S HA -0.058 4.417 4.470 0.009 0.000 0.225 50 S C 1.635 176.249 174.600 0.025 0.000 1.027 50 S CA 0.926 59.136 58.200 0.017 0.000 0.965 50 S CB 0.075 63.287 63.200 0.020 0.000 0.812 50 S HN 0.399 nan 8.310 nan 0.000 0.482 51 E N -0.046 120.177 120.200 0.039 0.000 2.514 51 E HA 0.337 4.693 4.350 0.009 0.000 0.215 51 E C 0.770 177.400 176.600 0.049 0.000 0.946 51 E CA 0.288 56.716 56.400 0.047 0.000 1.038 51 E CB 0.957 30.698 29.700 0.068 0.000 1.069 51 E HN 0.404 nan 8.360 nan 0.000 0.503 52 G N 1.724 110.552 108.800 0.048 0.000 2.650 52 G HA2 -0.189 3.776 3.960 0.009 0.000 0.686 52 G HA3 -0.189 3.776 3.960 0.009 0.000 0.686 52 G C 0.505 175.447 174.900 0.070 0.000 1.205 52 G CA -0.250 44.879 45.100 0.049 0.000 0.781 52 G HN -0.084 nan 8.290 nan 0.000 0.648 53 M N 0.491 120.135 119.600 0.072 0.000 2.460 53 M HA -0.025 4.460 4.480 0.009 0.000 0.263 53 M C 1.850 178.201 176.300 0.084 0.000 1.071 53 M CA 1.455 56.813 55.300 0.096 0.000 1.096 53 M CB -0.868 31.792 32.600 0.101 0.000 1.408 53 M HN 0.623 nan 8.290 nan 0.000 0.463 54 D N 0.592 121.033 120.400 0.069 0.000 2.265 54 D HA -0.125 4.520 4.640 0.009 0.000 0.208 54 D C 1.859 178.210 176.300 0.085 0.000 0.977 54 D CA 0.709 54.748 54.000 0.063 0.000 0.871 54 D CB -0.290 40.538 40.800 0.046 0.000 0.925 54 D HN 0.392 nan 8.370 nan 0.000 0.485 55 I N 0.319 120.956 120.570 0.111 0.000 2.454 55 I HA -0.226 3.949 4.170 0.009 0.000 0.254 55 I C 1.914 178.174 176.117 0.238 0.000 1.156 55 I CA 0.670 62.081 61.300 0.186 0.000 1.433 55 I CB 0.136 38.261 38.000 0.207 0.000 1.082 55 I HN -0.046 nan 8.210 nan 0.000 0.432 56 I N 0.617 121.261 120.570 0.123 0.000 2.142 56 I HA -0.292 3.883 4.170 0.009 0.000 0.240 56 I C 2.694 178.885 176.117 0.123 0.000 1.078 56 I CA 1.412 62.760 61.300 0.080 0.000 1.343 56 I CB -0.576 37.441 38.000 0.029 0.000 1.046 56 I HN 0.246 nan 8.210 nan 0.000 0.405 57 A N 0.102 122.977 122.820 0.091 0.000 1.972 57 A HA -0.261 4.064 4.320 0.009 0.000 0.219 57 A C 2.287 179.901 177.584 0.050 0.000 1.169 57 A CA 1.865 53.940 52.037 0.063 0.000 0.635 57 A CB -0.626 18.398 19.000 0.041 0.000 0.810 57 A HN 0.520 nan 8.150 nan 0.000 0.446 58 E N -1.215 119.025 120.200 0.066 0.000 2.077 58 E HA -0.187 4.168 4.350 0.009 0.000 0.193 58 E C 1.610 178.144 176.600 -0.111 0.000 0.989 58 E CA 1.196 57.581 56.400 -0.024 0.000 0.800 58 E CB -0.240 29.453 29.700 -0.012 0.000 0.746 58 E HN 0.575 nan 8.360 nan 0.000 0.452 59 F N 1.028 120.917 119.950 -0.102 0.000 2.102 59 F HA -0.108 4.425 4.527 0.010 0.000 0.298 59 F C 2.563 178.322 175.800 -0.069 0.000 1.105 59 F CA 1.475 59.441 58.000 -0.056 0.000 1.239 59 F CB -0.152 38.923 39.000 0.126 0.000 0.991 59 F HN -0.049 nan 8.300 nan 0.000 0.474 60 R N -0.067 120.528 120.500 0.160 0.000 2.075 60 R HA -0.158 4.187 4.340 0.009 0.000 0.232 60 R C 2.165 178.465 176.300 0.000 0.000 1.126 60 R CA 1.512 57.667 56.100 0.092 0.000 0.963 60 R CB -0.385 29.959 30.300 0.074 0.000 0.858 60 R HN 0.217 nan 8.270 nan 0.000 0.435 61 K N 0.785 121.149 120.400 -0.058 0.000 2.228 61 K HA -0.045 4.280 4.320 0.009 0.000 0.202 61 K C 1.944 178.441 176.600 -0.171 0.000 1.051 61 K CA 0.898 57.131 56.287 -0.089 0.000 0.960 61 K CB 0.248 32.702 32.500 -0.076 0.000 0.743 61 K HN 0.039 nan 8.250 nan 0.000 0.458 62 R N -1.131 119.152 120.500 -0.362 0.000 2.140 62 R HA 0.071 4.416 4.340 0.009 0.000 0.213 62 R C 1.190 177.213 176.300 -0.463 0.000 1.059 62 R CA 0.915 56.674 56.100 -0.568 0.000 1.000 62 R CB 0.216 29.890 30.300 -1.045 0.000 0.910 62 R HN 0.224 nan 8.270 nan 0.000 0.455 63 F N -1.413 118.521 119.950 -0.026 0.000 2.746 63 F HA 0.317 4.848 4.527 0.008 0.000 0.313 63 F C 1.234 177.042 175.800 0.012 0.000 1.095 63 F CA -0.040 57.953 58.000 -0.012 0.000 1.224 63 F CB 0.975 39.973 39.000 -0.003 0.000 1.060 63 F HN 0.061 nan 8.300 nan 0.000 0.584 64 G N 1.991 110.873 108.800 0.137 0.000 2.249 64 G HA2 -0.331 3.634 3.960 0.009 0.000 0.273 64 G HA3 -0.331 3.634 3.960 0.009 0.000 0.273 64 G C 0.186 175.158 174.900 0.120 0.000 1.036 64 G CA 0.152 45.310 45.100 0.096 0.000 0.824 64 G HN 0.553 nan 8.290 nan 0.000 0.504 65 C N -1.345 118.063 119.300 0.181 0.000 2.351 65 C HA 0.881 5.346 4.460 0.009 0.000 0.359 65 C C 1.029 176.088 174.990 0.115 0.000 1.193 65 C CA -1.699 57.415 59.018 0.161 0.000 2.270 65 C CB 1.311 29.190 27.740 0.231 0.000 2.369 65 C HN 0.758 nan 8.230 nan 0.000 0.553 66 R N 1.624 122.170 120.500 0.077 0.000 2.490 66 R HA 0.487 4.832 4.340 0.009 0.000 0.280 66 R C -0.810 175.508 176.300 0.030 0.000 1.077 66 R CA -0.271 55.855 56.100 0.043 0.000 1.065 66 R CB 0.311 30.627 30.300 0.028 0.000 1.003 66 R HN 0.776 nan 8.270 nan 0.000 0.470 67 I N 6.420 126.989 120.570 -0.002 0.000 2.406 67 I HA 0.302 4.477 4.170 0.009 0.000 0.290 67 I C -0.025 176.027 176.117 -0.108 0.000 0.999 67 I CA -0.800 60.461 61.300 -0.065 0.000 1.124 67 I CB 1.703 39.657 38.000 -0.075 0.000 1.289 67 I HN 0.629 nan 8.210 nan 0.000 0.441 68 I N 5.343 125.808 120.570 -0.175 0.000 2.330 68 I HA 0.388 4.563 4.170 0.009 0.000 0.289 68 I C 0.523 176.428 176.117 -0.353 0.000 1.001 68 I CA -0.644 60.504 61.300 -0.253 0.000 1.193 68 I CB 1.760 39.556 38.000 -0.340 0.000 1.345 68 I HN 0.598 nan 8.210 nan 0.000 0.461 69 A N 4.621 127.154 122.820 -0.478 0.000 2.343 69 A HA 0.172 4.498 4.320 0.009 0.000 0.305 69 A C -0.035 177.093 177.584 -0.761 0.000 1.308 69 A CA -0.310 51.193 52.037 -0.890 0.000 0.949 69 A CB -0.062 18.034 19.000 -1.508 0.000 1.148 69 A HN 0.677 nan 8.150 nan 0.000 0.545 70 D N 3.062 123.181 120.400 -0.470 0.000 2.558 70 D HA 0.193 4.838 4.640 0.009 0.000 0.221 70 D C 0.077 176.346 176.300 -0.051 0.000 1.143 70 D CA 0.020 53.883 54.000 -0.229 0.000 1.010 70 D CB -0.582 40.130 40.800 -0.146 0.000 1.068 70 D HN 0.571 nan 8.370 nan 0.000 0.511 71 F N 1.109 120.840 119.950 -0.365 0.000 2.695 71 F HA 0.132 4.664 4.527 0.009 0.000 0.303 71 F C 1.156 176.900 175.800 -0.093 0.000 1.091 71 F CA -0.713 56.984 58.000 -0.505 0.000 1.300 71 F CB 0.336 39.009 39.000 -0.545 0.000 1.071 71 F HN -0.001 nan 8.300 nan 0.000 0.578 72 K N 1.698 122.144 120.400 0.077 0.000 3.311 72 K HA -0.182 4.143 4.320 0.009 0.000 0.270 72 K C -0.396 176.319 176.600 0.192 0.000 0.927 72 K CA -0.219 56.088 56.287 0.034 0.000 0.706 72 K CB -1.555 30.972 32.500 0.044 0.000 1.418 72 K HN 0.016 nan 8.250 nan 0.000 0.459 73 V N 0.457 120.451 119.914 0.134 0.000 2.557 73 V HA 0.106 4.231 4.120 0.009 0.000 0.301 73 V C 1.111 177.261 176.094 0.094 0.000 1.026 73 V CA 1.205 63.584 62.300 0.131 0.000 1.137 73 V CB 1.135 33.003 31.823 0.074 0.000 0.917 73 V HN 0.570 nan 8.190 nan 0.000 0.484 74 A N 3.661 126.516 122.820 0.058 0.000 3.165 74 A HA 0.395 4.720 4.320 0.009 0.000 0.212 74 A C -0.190 177.347 177.584 -0.079 0.000 0.935 74 A CA -0.407 51.585 52.037 -0.075 0.000 1.100 74 A CB 0.017 18.990 19.000 -0.045 0.000 1.260 74 A HN 0.726 nan 8.150 nan 0.000 0.532 75 D N 0.032 120.403 120.400 -0.048 0.000 2.650 75 D HA 0.528 5.173 4.640 0.009 0.000 0.255 75 D C 0.535 176.810 176.300 -0.042 0.000 1.135 75 D CA -0.357 53.622 54.000 -0.034 0.000 1.099 75 D CB 1.519 42.312 40.800 -0.012 0.000 1.273 75 D HN 0.460 nan 8.370 nan 0.000 0.628 76 I N -1.868 118.687 120.570 -0.026 0.000 3.060 76 I HA 0.201 4.376 4.170 0.009 0.000 0.285 76 I C -1.801 174.306 176.117 -0.017 0.000 1.190 76 I CA -1.324 59.963 61.300 -0.022 0.000 1.363 76 I CB 0.260 38.252 38.000 -0.014 0.000 1.396 76 I HN 0.112 nan 8.210 nan 0.000 0.607 77 P HA -0.211 nan 4.420 nan 0.000 0.215 77 P C 1.408 178.707 177.300 -0.002 0.000 1.157 77 P CA 1.644 64.740 63.100 -0.007 0.000 0.874 77 P CB 0.052 31.750 31.700 -0.003 0.000 0.790 78 E N -1.213 118.986 120.200 -0.002 0.000 2.110 78 E HA -0.141 4.214 4.350 0.009 0.000 0.193 78 E C 1.519 178.120 176.600 0.001 0.000 0.988 78 E CA 1.474 57.875 56.400 0.001 0.000 0.804 78 E CB -0.319 29.381 29.700 0.000 0.000 0.745 78 E HN 0.129 nan 8.360 nan 0.000 0.458 79 T N 0.750 115.302 114.554 -0.003 0.000 2.857 79 T HA -0.065 4.290 4.350 0.009 0.000 0.266 79 T C 1.517 176.216 174.700 -0.001 0.000 1.048 79 T CA 0.982 63.080 62.100 -0.004 0.000 1.139 79 T CB -0.237 68.626 68.868 -0.008 0.000 0.874 79 T HN 0.156 nan 8.240 nan 0.000 0.455 80 N N 1.302 120.001 118.700 -0.002 0.000 2.104 80 N HA -0.111 4.635 4.740 0.009 0.000 0.190 80 N C 1.795 177.305 175.510 -0.001 0.000 1.024 80 N CA 1.066 54.116 53.050 0.000 0.000 0.853 80 N CB -0.324 38.161 38.487 -0.004 0.000 1.008 80 N HN 0.568 nan 8.380 nan 0.000 0.424 81 E N 0.905 121.108 120.200 0.005 0.000 2.058 81 E HA -0.191 4.164 4.350 0.009 0.000 0.194 81 E C 1.385 177.990 176.600 0.009 0.000 0.997 81 E CA 1.216 57.625 56.400 0.014 0.000 0.801 81 E CB 0.088 29.800 29.700 0.019 0.000 0.746 81 E HN 0.325 nan 8.360 nan 0.000 0.450 82 K N 0.088 120.491 120.400 0.006 0.000 2.097 82 K HA -0.076 4.249 4.320 0.009 0.000 0.205 82 K C 2.245 178.844 176.600 -0.002 0.000 1.050 82 K CA 1.207 57.497 56.287 0.006 0.000 0.938 82 K CB -0.081 32.422 32.500 0.005 0.000 0.718 82 K HN 0.207 nan 8.250 nan 0.000 0.442 83 I N 0.867 121.436 120.570 -0.002 0.000 2.179 83 I HA -0.368 3.807 4.170 0.009 0.000 0.242 83 I C 2.391 178.475 176.117 -0.056 0.000 1.088 83 I CA 1.043 62.349 61.300 0.011 0.000 1.357 83 I CB -0.383 37.646 38.000 0.049 0.000 1.051 83 I HN 0.249 nan 8.210 nan 0.000 0.409 84 C N 0.174 119.394 119.300 -0.132 0.000 2.413 84 C HA -0.171 4.294 4.460 0.009 0.000 0.276 84 C C 2.961 177.738 174.990 -0.355 0.000 1.248 84 C CA 0.891 59.674 59.018 -0.392 0.000 1.742 84 C CB -1.211 26.369 27.740 -0.268 0.000 2.017 84 C HN 0.447 nan 8.230 nan 0.000 0.481 85 R N 0.983 121.441 120.500 -0.069 0.000 2.073 85 R HA -0.135 4.210 4.340 0.009 0.000 0.234 85 R C 2.270 178.589 176.300 0.032 0.000 1.134 85 R CA 1.783 57.911 56.100 0.047 0.000 0.952 85 R CB -0.422 29.914 30.300 0.060 0.000 0.850 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 A N -0.269 122.554 122.820 0.005 0.000 1.902 86 A HA -0.136 4.190 4.320 0.009 0.000 0.217 86 A C 2.150 179.756 177.584 0.035 0.000 1.181 86 A CA 2.029 54.084 52.037 0.031 0.000 0.623 86 A CB -0.783 18.238 19.000 0.036 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.443 87 T N -0.499 114.036 114.554 -0.031 0.000 2.777 87 T HA -0.053 4.302 4.350 0.009 0.000 0.266 87 T C 1.497 176.183 174.700 -0.024 0.000 1.040 87 T CA 1.430 63.499 62.100 -0.052 0.000 1.141 87 T CB -0.377 68.371 68.868 -0.200 0.000 0.868 87 T HN 0.382 nan 8.240 nan 0.000 0.444 88 F N 1.688 121.644 119.950 0.011 0.000 2.186 88 F HA 0.136 4.667 4.527 0.006 0.000 0.299 88 F C 2.250 178.053 175.800 0.005 0.000 1.090 88 F CA 0.261 58.258 58.000 -0.006 0.000 1.307 88 F CB -0.610 38.387 39.000 -0.006 0.000 1.019 88 F HN 0.087 nan 8.300 nan 0.000 0.489 89 K N -0.012 120.500 120.400 0.187 0.000 2.147 89 K HA -0.079 4.246 4.320 0.009 0.000 0.205 89 K C 2.106 178.759 176.600 0.089 0.000 1.049 89 K CA 1.141 57.497 56.287 0.114 0.000 0.936 89 K CB -0.389 32.161 32.500 0.083 0.000 0.722 89 K HN 0.191 nan 8.250 nan 0.000 0.446 90 A N 0.138 123.011 122.820 0.089 0.000 2.209 90 A HA 0.089 4.414 4.320 0.009 0.000 0.212 90 A C 1.433 179.059 177.584 0.071 0.000 1.158 90 A CA 1.210 53.292 52.037 0.075 0.000 0.742 90 A CB -0.256 18.793 19.000 0.080 0.000 0.790 90 A HN 0.458 nan 8.150 nan 0.000 0.472 91 G N -2.523 106.330 108.800 0.088 0.000 2.184 91 G HA2 0.168 4.134 3.960 0.009 0.000 0.206 91 G HA3 0.168 4.134 3.960 0.009 0.000 0.206 91 G C 0.406 175.352 174.900 0.076 0.000 0.995 91 G CA 0.065 45.209 45.100 0.073 0.000 0.651 91 G HN 1.527 nan 8.290 nan 0.000 0.511 92 A N 0.539 123.418 122.820 0.098 0.000 2.540 92 A HA 0.479 4.804 4.320 0.009 0.000 0.239 92 A C 1.212 178.883 177.584 0.145 0.000 1.061 92 A CA 0.993 53.076 52.037 0.077 0.000 0.758 92 A CB 0.235 19.232 19.000 -0.005 0.000 0.991 92 A HN 0.275 nan 8.150 nan 0.000 0.502 93 D N 0.801 121.235 120.400 0.057 0.000 2.234 93 D HA 0.238 4.883 4.640 0.009 0.000 0.205 93 D C 0.710 177.045 176.300 0.059 0.000 0.962 93 D CA 1.734 55.745 54.000 0.018 0.000 0.855 93 D CB 0.240 41.042 40.800 0.002 0.000 0.951 93 D HN 0.717 nan 8.370 nan 0.000 0.500 94 A N 0.159 123.069 122.820 0.150 0.000 2.609 94 A HA 0.664 4.989 4.320 0.009 0.000 0.291 94 A C -1.616 176.060 177.584 0.153 0.000 1.096 94 A CA -0.594 51.591 52.037 0.247 0.000 0.684 94 A CB 1.877 21.041 19.000 0.273 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.706 121.384 120.570 0.180 0.000 2.686 95 I HA 0.585 4.760 4.170 0.009 0.000 0.295 95 I C -1.502 174.618 176.117 0.006 0.000 1.114 95 I CA -1.061 60.193 61.300 -0.077 0.000 1.038 95 I CB 1.646 39.514 38.000 -0.220 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.584 128.092 120.570 -0.102 0.000 2.331 96 I HA 0.392 4.567 4.170 0.009 0.000 0.292 96 I C -0.500 175.598 176.117 -0.033 0.000 0.998 96 I CA -0.650 60.629 61.300 -0.035 0.000 1.267 96 I CB 1.543 39.478 38.000 -0.109 0.000 1.386 96 I HN 0.321 nan 8.210 nan 0.000 0.476 97 V N 3.207 123.118 119.914 -0.006 0.000 2.735 97 V HA 0.500 4.625 4.120 0.009 0.000 0.310 97 V C -0.177 175.907 176.094 -0.017 0.000 1.061 97 V CA -0.772 61.524 62.300 -0.007 0.000 0.913 97 V CB 1.646 33.476 31.823 0.013 0.000 1.005 97 V HN 0.557 nan 8.190 nan 0.000 0.428 98 H N 2.809 121.874 119.070 -0.008 0.000 2.790 98 H HA 0.333 4.893 4.556 0.006 0.000 0.358 98 H C 1.198 176.474 175.328 -0.087 0.000 1.103 98 H CA 1.136 57.166 56.048 -0.029 0.000 1.426 98 H CB 2.037 31.692 29.762 -0.178 0.000 1.424 98 H HN 1.037 nan 8.280 nan 0.000 0.599 99 G N 2.617 111.521 108.800 0.173 0.000 2.719 99 G HA2 -0.148 3.817 3.960 0.009 0.000 0.211 99 G HA3 -0.148 3.817 3.960 0.009 0.000 0.211 99 G C 1.380 176.321 174.900 0.069 0.000 1.140 99 G CA 0.011 45.172 45.100 0.101 0.000 0.790 99 G HN 0.618 nan 8.290 nan 0.000 0.529 100 F N 1.995 122.014 119.950 0.115 0.000 2.269 100 F HA 0.141 4.671 4.527 0.005 0.000 0.301 100 F C -0.465 175.343 175.800 0.014 0.000 1.082 100 F CA 0.147 58.173 58.000 0.044 0.000 1.360 100 F CB -1.519 37.480 39.000 -0.002 0.000 1.041 100 F HN 0.018 nan 8.300 nan 0.000 0.512 101 P HA 0.244 nan 4.420 nan 0.000 0.242 101 P C 0.540 177.792 177.300 -0.080 0.000 1.197 101 P CA 1.163 64.117 63.100 -0.243 0.000 0.765 101 P CB -0.145 31.340 31.700 -0.358 0.000 0.936 102 G N -0.855 107.921 108.800 -0.039 0.000 2.592 102 G HA2 0.021 3.987 3.960 0.009 0.000 0.684 102 G HA3 0.021 3.987 3.960 0.009 0.000 0.684 102 G C 0.767 175.666 174.900 -0.001 0.000 1.291 102 G CA -0.432 44.670 45.100 0.002 0.000 0.891 102 G HN 0.124 nan 8.290 nan 0.000 0.544 103 A N -1.091 121.737 122.820 0.012 0.000 1.929 103 A HA 0.144 4.469 4.320 0.009 0.000 0.216 103 A C 1.968 179.555 177.584 0.006 0.000 1.176 103 A CA 2.533 54.578 52.037 0.014 0.000 0.628 103 A CB -0.427 18.585 19.000 0.020 0.000 0.816 103 A HN 0.702 nan 8.150 nan 0.000 0.444 104 D N -0.246 120.156 120.400 0.002 0.000 2.144 104 D HA -0.059 4.586 4.640 0.009 0.000 0.199 104 D C 2.199 178.496 176.300 -0.005 0.000 0.984 104 D CA 1.452 55.452 54.000 0.000 0.000 0.834 104 D CB -0.166 40.634 40.800 -0.000 0.000 0.955 104 D HN 0.350 nan 8.370 nan 0.000 0.465 105 S N -0.586 115.104 115.700 -0.016 0.000 2.387 105 S HA -0.064 4.411 4.470 0.009 0.000 0.226 105 S C 2.195 176.784 174.600 -0.017 0.000 1.026 105 S CA 0.344 58.529 58.200 -0.025 0.000 0.972 105 S CB 0.067 63.233 63.200 -0.056 0.000 0.814 105 S HN 0.085 nan 8.310 nan 0.000 0.477 106 V N 1.678 121.584 119.914 -0.013 0.000 2.379 106 V HA -0.075 4.050 4.120 0.009 0.000 0.245 106 V C 2.429 178.525 176.094 0.004 0.000 1.044 106 V CA 1.533 63.831 62.300 -0.003 0.000 1.036 106 V CB -0.554 31.269 31.823 0.001 0.000 0.664 106 V HN 0.363 nan 8.190 nan 0.000 0.453 107 R N 0.346 120.849 120.500 0.006 0.000 2.096 107 R HA -0.158 4.187 4.340 0.009 0.000 0.235 107 R C 2.301 178.610 176.300 0.016 0.000 1.127 107 R CA 1.518 57.624 56.100 0.009 0.000 0.968 107 R CB -0.410 29.895 30.300 0.009 0.000 0.861 107 R HN 0.491 nan 8.270 nan 0.000 0.440 108 A N 0.366 123.195 122.820 0.014 0.000 1.908 108 A HA -0.213 4.112 4.320 0.009 0.000 0.218 108 A C 2.428 180.033 177.584 0.035 0.000 1.181 108 A CA 1.732 53.781 52.037 0.020 0.000 0.627 108 A CB -0.868 18.138 19.000 0.011 0.000 0.818 108 A HN 0.600 nan 8.150 nan 0.000 0.445 109 C N -0.836 118.485 119.300 0.035 0.000 2.446 109 C HA 0.007 4.472 4.460 0.009 0.000 0.277 109 C C 2.584 177.633 174.990 0.098 0.000 1.275 109 C CA 0.804 59.860 59.018 0.063 0.000 1.727 109 C CB -1.558 26.209 27.740 0.045 0.000 2.010 109 C HN 0.621 nan 8.230 nan 0.000 0.486 110 L N 1.454 122.710 121.223 0.055 0.000 2.079 110 L HA -0.167 4.178 4.340 0.009 0.000 0.210 110 L C 2.373 179.267 176.870 0.041 0.000 1.081 110 L CA 1.327 56.190 54.840 0.039 0.000 0.752 110 L CB -0.770 41.294 42.059 0.009 0.000 0.896 110 L HN 0.424 nan 8.230 nan 0.000 0.433 111 N N -0.168 118.557 118.700 0.042 0.000 2.084 111 N HA -0.146 4.600 4.740 0.009 0.000 0.190 111 N C 1.872 177.416 175.510 0.055 0.000 1.030 111 N CA 1.346 54.418 53.050 0.037 0.000 0.849 111 N CB -0.503 38.003 38.487 0.032 0.000 1.012 111 N HN 0.125 nan 8.380 nan 0.000 0.423 112 V N 1.439 121.413 119.914 0.101 0.000 2.427 112 V HA -0.107 4.018 4.120 0.009 0.000 0.248 112 V C 2.405 178.594 176.094 0.158 0.000 1.051 112 V CA 1.562 63.953 62.300 0.153 0.000 1.048 112 V CB -0.987 30.964 31.823 0.214 0.000 0.666 112 V HN 0.273 nan 8.190 nan 0.000 0.456 113 A N 0.213 123.139 122.820 0.176 0.000 1.940 113 A HA -0.280 4.045 4.320 0.009 0.000 0.219 113 A C 2.203 179.714 177.584 -0.122 0.000 1.176 113 A CA 2.187 54.187 52.037 -0.062 0.000 0.631 113 A CB -0.468 18.540 19.000 0.013 0.000 0.814 113 A HN 0.590 nan 8.150 nan 0.000 0.446 114 E N 0.278 120.452 120.200 -0.044 0.000 2.047 114 E HA -0.184 4.171 4.350 0.009 0.000 0.191 114 E C 1.876 178.447 176.600 -0.049 0.000 0.987 114 E CA 1.736 58.107 56.400 -0.049 0.000 0.799 114 E CB -0.300 29.386 29.700 -0.023 0.000 0.752 114 E HN 0.697 nan 8.360 nan 0.000 0.449 115 E N -0.535 119.651 120.200 -0.023 0.000 2.085 115 E HA -0.183 4.172 4.350 0.009 0.000 0.194 115 E C 1.806 178.383 176.600 -0.039 0.000 0.994 115 E CA 1.518 57.909 56.400 -0.015 0.000 0.801 115 E CB -0.115 29.594 29.700 0.015 0.000 0.743 115 E HN 0.413 nan 8.360 nan 0.000 0.453 116 M N -1.095 118.460 119.600 -0.075 0.000 2.371 116 M HA 0.184 4.669 4.480 0.009 0.000 0.246 116 M C 0.793 176.985 176.300 -0.180 0.000 1.103 116 M CA 0.353 55.587 55.300 -0.109 0.000 1.010 116 M CB 1.228 33.772 32.600 -0.093 0.000 1.457 116 M HN 0.199 nan 8.290 nan 0.000 0.486 117 G N 2.272 110.961 108.800 -0.184 0.000 2.225 117 G HA2 -0.202 3.763 3.960 0.009 0.000 0.264 117 G HA3 -0.202 3.763 3.960 0.009 0.000 0.264 117 G C -0.082 174.660 174.900 -0.264 0.000 1.060 117 G CA -0.026 44.966 45.100 -0.180 0.000 0.833 117 G HN 0.341 nan 8.290 nan 0.000 0.498 118 R N -0.727 119.519 120.500 -0.424 0.000 3.055 118 R HA 0.779 5.124 4.340 0.009 0.000 0.231 118 R C -0.217 175.871 176.300 -0.352 0.000 1.443 118 R CA -0.805 54.966 56.100 -0.548 0.000 1.063 118 R CB 0.619 30.121 30.300 -1.331 0.000 1.514 118 R HN 0.275 nan 8.270 nan 0.000 0.510 119 E N 0.635 120.707 120.200 -0.213 0.000 2.256 119 E HA 0.413 4.769 4.350 0.009 0.000 0.267 119 E C -0.901 175.782 176.600 0.138 0.000 0.892 119 E CA -0.902 55.473 56.400 -0.041 0.000 0.775 119 E CB 2.763 32.459 29.700 -0.007 0.000 1.207 119 E HN 0.113 nan 8.360 nan 0.000 0.420 120 V N 3.027 122.977 119.914 0.061 0.000 2.459 120 V HA 0.378 4.503 4.120 0.009 0.000 0.295 120 V C -0.714 175.373 176.094 -0.013 0.000 1.029 120 V CA -0.622 61.742 62.300 0.107 0.000 0.874 120 V CB 0.676 32.530 31.823 0.051 0.000 0.985 120 V HN 0.471 nan 8.190 nan 0.000 0.438 121 F N 4.653 124.571 119.950 -0.053 0.000 2.427 121 F HA 0.550 5.087 4.527 0.017 0.000 0.346 121 F C -0.079 175.654 175.800 -0.113 0.000 1.120 121 F CA -0.699 57.249 58.000 -0.086 0.000 1.033 121 F CB 1.675 40.660 39.000 -0.025 0.000 1.126 121 F HN 0.291 nan 8.300 nan 0.000 0.462 122 L N 5.422 126.597 121.223 -0.080 0.000 2.265 122 L HA 0.447 4.793 4.340 0.009 0.000 0.288 122 L C -0.884 176.045 176.870 0.098 0.000 1.058 122 L CA -0.590 54.232 54.840 -0.031 0.000 0.809 122 L CB 0.742 42.721 42.059 -0.133 0.000 1.179 122 L HN 0.524 nan 8.230 nan 0.000 0.429 123 L N 4.963 126.238 121.223 0.086 0.000 2.325 123 L HA 0.302 4.647 4.340 0.009 0.000 0.284 123 L C 1.238 178.209 176.870 0.169 0.000 1.089 123 L CA 0.741 55.639 54.840 0.096 0.000 0.836 123 L CB 0.786 42.816 42.059 -0.049 0.000 1.184 123 L HN 0.906 nan 8.230 nan 0.000 0.444 124 T N 0.811 115.480 114.554 0.192 0.000 3.051 124 T HA 0.217 4.572 4.350 0.009 0.000 0.255 124 T C 0.572 175.375 174.700 0.171 0.000 1.085 124 T CA 0.382 62.598 62.100 0.194 0.000 1.109 124 T CB 0.101 69.077 68.868 0.181 0.000 0.921 124 T HN 0.632 nan 8.240 nan 0.000 0.488 125 E N -0.679 119.617 120.200 0.161 0.000 2.416 125 E HA 0.570 4.925 4.350 0.009 0.000 0.280 125 E C -1.932 174.760 176.600 0.154 0.000 1.055 125 E CA -0.887 55.598 56.400 0.143 0.000 0.825 125 E CB 1.727 31.480 29.700 0.088 0.000 1.312 125 E HN 0.229 nan 8.360 nan 0.000 0.452 126 M N 0.796 120.489 119.600 0.154 0.000 2.593 126 M HA 0.387 4.872 4.480 0.009 0.000 0.290 126 M C -0.330 176.042 176.300 0.121 0.000 1.244 126 M CA -0.705 54.716 55.300 0.202 0.000 0.857 126 M CB 2.338 35.168 32.600 0.383 0.000 1.738 126 M HN 0.394 nan 8.290 nan 0.000 0.461 127 S N -1.230 114.566 115.700 0.159 0.000 2.603 127 S HA 0.106 4.581 4.470 0.009 0.000 0.232 127 S C 0.022 174.654 174.600 0.053 0.000 1.016 127 S CA -0.497 57.740 58.200 0.063 0.000 0.976 127 S CB -0.140 63.095 63.200 0.059 0.000 0.921 127 S HN 0.721 nan 8.310 nan 0.000 0.516 128 H N 0.702 119.791 119.070 0.031 0.000 2.679 128 H HA 0.260 4.820 4.556 0.008 0.000 0.369 128 H C -2.477 172.858 175.328 0.013 0.000 1.178 128 H CA -1.473 54.590 56.048 0.025 0.000 1.419 128 H CB -0.283 29.500 29.762 0.035 0.000 1.458 128 H HN -0.160 nan 8.280 nan 0.000 0.605 129 P HA -0.130 nan 4.420 nan 0.000 0.215 129 P C 1.723 178.909 177.300 -0.189 0.000 1.157 129 P CA 2.441 65.484 63.100 -0.094 0.000 0.874 129 P CB -0.430 31.260 31.700 -0.016 0.000 0.790 130 G N -0.426 108.269 108.800 -0.175 0.000 2.535 130 G HA2 -0.162 3.803 3.960 0.009 0.000 0.218 130 G HA3 -0.162 3.803 3.960 0.009 0.000 0.218 130 G C 1.522 176.250 174.900 -0.287 0.000 1.122 130 G CA 0.643 45.649 45.100 -0.157 0.000 0.769 130 G HN 0.339 nan 8.290 nan 0.000 0.549 131 A N 0.572 123.037 122.820 -0.591 0.000 2.070 131 A HA -0.036 4.289 4.320 0.009 0.000 0.220 131 A C 2.126 179.586 177.584 -0.207 0.000 1.159 131 A CA 1.772 53.570 52.037 -0.399 0.000 0.656 131 A CB -0.215 18.526 19.000 -0.431 0.000 0.800 131 A HN 0.370 nan 8.150 nan 0.000 0.453 132 E N 0.173 120.246 120.200 -0.211 0.000 2.204 132 E HA -0.166 4.190 4.350 0.009 0.000 0.194 132 E C 1.833 178.292 176.600 -0.235 0.000 0.989 132 E CA 1.196 57.492 56.400 -0.175 0.000 0.824 132 E CB -0.281 29.327 29.700 -0.153 0.000 0.756 132 E HN 0.730 nan 8.360 nan 0.000 0.477 133 M N -1.219 118.176 119.600 -0.342 0.000 2.086 133 M HA -0.117 4.368 4.480 0.009 0.000 0.261 133 M C 1.384 177.155 176.300 -0.881 0.000 1.067 133 M CA 1.782 56.669 55.300 -0.688 0.000 1.116 133 M CB -0.135 31.933 32.600 -0.887 0.000 1.348 133 M HN 0.080 nan 8.290 nan 0.000 0.407 134 F N -2.258 117.643 119.950 -0.081 0.000 2.671 134 F HA 0.253 4.784 4.527 0.006 0.000 0.303 134 F C 1.803 177.564 175.800 -0.065 0.000 0.935 134 F CA -0.350 57.602 58.000 -0.080 0.000 1.136 134 F CB 0.029 38.955 39.000 -0.124 0.000 0.929 134 F HN -0.129 nan 8.300 nan 0.000 0.659 135 I N 0.573 121.201 120.570 0.097 0.000 2.202 135 I HA -0.248 3.927 4.170 0.009 0.000 0.242 135 I C 2.254 178.409 176.117 0.062 0.000 1.091 135 I CA 1.509 62.859 61.300 0.083 0.000 1.368 135 I CB -0.423 37.630 38.000 0.089 0.000 1.058 135 I HN 0.219 nan 8.210 nan 0.000 0.410 136 Q N 0.459 120.265 119.800 0.010 0.000 2.096 136 Q HA -0.178 4.167 4.340 0.009 0.000 0.204 136 Q C 2.287 178.295 176.000 0.013 0.000 0.982 136 Q CA 1.700 57.504 55.803 0.000 0.000 0.850 136 Q CB -0.443 28.272 28.738 -0.038 0.000 0.901 136 Q HN 0.641 nan 8.270 nan 0.000 0.422 137 G N 0.046 108.854 108.800 0.014 0.000 2.471 137 G HA2 -0.084 3.881 3.960 0.009 0.000 0.219 137 G HA3 -0.084 3.881 3.960 0.009 0.000 0.219 137 G C 1.220 176.149 174.900 0.048 0.000 1.125 137 G CA 0.727 45.841 45.100 0.023 0.000 0.775 137 G HN 0.388 nan 8.290 nan 0.000 0.548 138 A N 0.229 123.092 122.820 0.072 0.000 2.267 138 A HA 0.676 5.001 4.320 0.009 0.000 0.213 138 A C 2.502 180.142 177.584 0.092 0.000 1.192 138 A CA 1.224 53.316 52.037 0.091 0.000 0.851 138 A CB -0.152 18.923 19.000 0.126 0.000 0.881 138 A HN 0.465 nan 8.150 nan 0.000 0.494 139 A N 0.924 123.792 122.820 0.079 0.000 1.865 139 A HA -0.203 4.122 4.320 0.009 0.000 0.217 139 A C 1.708 179.330 177.584 0.063 0.000 1.191 139 A CA 2.005 54.091 52.037 0.081 0.000 0.623 139 A CB -0.555 18.481 19.000 0.060 0.000 0.826 139 A HN 0.402 nan 8.150 nan 0.000 0.444 140 D N -0.828 119.595 120.400 0.038 0.000 2.117 140 D HA -0.148 4.497 4.640 0.009 0.000 0.197 140 D C 1.897 178.218 176.300 0.037 0.000 0.987 140 D CA 1.530 55.543 54.000 0.022 0.000 0.829 140 D CB -0.368 40.436 40.800 0.007 0.000 0.961 140 D HN 0.743 nan 8.370 nan 0.000 0.460 141 E N 0.128 120.358 120.200 0.049 0.000 2.106 141 E HA -0.110 4.245 4.350 0.009 0.000 0.192 141 E C 2.194 178.839 176.600 0.076 0.000 0.984 141 E CA 0.469 56.902 56.400 0.056 0.000 0.806 141 E CB -0.033 29.701 29.700 0.056 0.000 0.750 141 E HN 0.235 nan 8.360 nan 0.000 0.458 142 I N 0.857 121.485 120.570 0.097 0.000 2.226 142 I HA -0.253 3.923 4.170 0.009 0.000 0.245 142 I C 2.559 178.761 176.117 0.140 0.000 1.100 142 I CA 0.968 62.343 61.300 0.125 0.000 1.374 142 I CB -0.348 37.748 38.000 0.159 0.000 1.057 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 A N 0.974 123.867 122.820 0.121 0.000 1.902 143 A HA -0.210 4.116 4.320 0.009 0.000 0.217 143 A C 2.388 180.030 177.584 0.096 0.000 1.181 143 A CA 1.496 53.602 52.037 0.114 0.000 0.623 143 A CB -0.578 18.423 19.000 0.001 0.000 0.818 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 R N -1.222 119.314 120.500 0.059 0.000 2.096 144 R HA -0.108 4.237 4.340 0.009 0.000 0.235 144 R C 2.344 178.688 176.300 0.074 0.000 1.127 144 R CA 1.560 57.690 56.100 0.050 0.000 0.968 144 R CB -0.451 29.869 30.300 0.034 0.000 0.861 144 R HN 0.716 nan 8.270 nan 0.000 0.440 145 M N 0.367 120.018 119.600 0.084 0.000 2.117 145 M HA -0.110 4.375 4.480 0.009 0.000 0.262 145 M C 2.076 178.434 176.300 0.097 0.000 1.065 145 M CA 2.171 57.519 55.300 0.080 0.000 1.114 145 M CB -0.395 32.251 32.600 0.077 0.000 1.361 145 M HN 0.236 nan 8.290 nan 0.000 0.408 146 G N -0.106 108.785 108.800 0.152 0.000 2.446 146 G HA2 -0.205 3.760 3.960 0.009 0.000 0.217 146 G HA3 -0.205 3.760 3.960 0.009 0.000 0.217 146 G C 1.325 176.343 174.900 0.197 0.000 1.168 146 G CA 1.203 46.416 45.100 0.187 0.000 0.771 146 G HN 0.414 nan 8.290 nan 0.000 0.551 147 V N 1.554 121.596 119.914 0.213 0.000 2.392 147 V HA -0.138 3.987 4.120 0.009 0.000 0.249 147 V C 2.088 178.235 176.094 0.089 0.000 1.059 147 V CA 2.069 64.459 62.300 0.150 0.000 1.051 147 V CB -0.383 31.488 31.823 0.080 0.000 0.658 147 V HN 0.296 nan 8.190 nan 0.000 0.455 148 D N -0.536 119.907 120.400 0.071 0.000 2.363 148 D HA 0.070 4.715 4.640 0.009 0.000 0.226 148 D C 1.421 177.746 176.300 0.041 0.000 1.020 148 D CA 0.611 54.640 54.000 0.048 0.000 0.892 148 D CB 0.268 41.093 40.800 0.041 0.000 0.900 148 D HN 0.381 nan 8.370 nan 0.000 0.531 149 L N -1.157 120.095 121.223 0.047 0.000 2.858 149 L HA 0.243 4.588 4.340 0.009 0.000 0.251 149 L C 1.306 178.187 176.870 0.019 0.000 1.149 149 L CA 0.018 54.874 54.840 0.028 0.000 0.955 149 L CB 0.614 42.686 42.059 0.023 0.000 1.289 149 L HN 0.053 nan 8.230 nan 0.000 0.542 150 G N 0.756 109.576 108.800 0.034 0.000 2.153 150 G HA2 -0.255 3.710 3.960 0.009 0.000 0.252 150 G HA3 -0.255 3.710 3.960 0.009 0.000 0.252 150 G C 0.305 175.209 174.900 0.005 0.000 0.994 150 G CA 0.183 45.298 45.100 0.025 0.000 0.698 150 G HN 0.096 nan 8.290 nan 0.000 0.521 151 V N 0.587 120.499 119.914 -0.003 0.000 2.617 151 V HA 0.171 4.296 4.120 0.009 0.000 0.304 151 V C 1.436 177.480 176.094 -0.083 0.000 1.040 151 V CA 0.795 63.020 62.300 -0.124 0.000 1.149 151 V CB 1.321 32.984 31.823 -0.267 0.000 0.914 151 V HN 0.271 nan 8.190 nan 0.000 0.487 152 K N 2.478 122.779 120.400 -0.165 0.000 2.360 152 K HA 0.260 4.586 4.320 0.009 0.000 0.196 152 K C 0.098 176.643 176.600 -0.092 0.000 1.049 152 K CA 0.222 56.481 56.287 -0.047 0.000 1.049 152 K CB 0.343 32.803 32.500 -0.067 0.000 0.881 152 K HN 0.624 nan 8.250 nan 0.000 0.542 153 N N 0.384 118.811 118.700 -0.456 0.000 2.296 153 N HA 0.281 5.026 4.740 0.009 0.000 0.294 153 N C -1.240 173.872 175.510 -0.664 0.000 1.033 153 N CA -0.397 52.299 53.050 -0.590 0.000 0.839 153 N CB 1.628 39.255 38.487 -1.433 0.000 1.395 153 N HN -0.148 nan 8.380 nan 0.000 0.479 154 Y N -0.384 119.894 120.300 -0.037 0.000 2.524 154 Y HA 0.422 4.980 4.550 0.013 0.000 0.347 154 Y C -0.150 175.894 175.900 0.240 0.000 1.005 154 Y CA -0.925 57.241 58.100 0.110 0.000 1.025 154 Y CB 1.866 40.357 38.460 0.052 0.000 1.275 154 Y HN 0.103 nan 8.280 nan 0.000 0.460 155 V N 2.725 122.851 119.914 0.354 0.000 2.384 155 V HA 0.753 4.878 4.120 0.009 0.000 0.287 155 V C 0.342 176.540 176.094 0.173 0.000 1.020 155 V CA -0.511 61.929 62.300 0.234 0.000 0.850 155 V CB 1.046 32.960 31.823 0.151 0.000 0.987 155 V HN 0.961 nan 8.190 nan 0.000 0.436 156 G N 5.161 114.034 108.800 0.122 0.000 2.642 156 G HA2 0.699 4.664 3.960 0.009 0.000 0.291 156 G HA3 0.699 4.664 3.960 0.009 0.000 0.291 156 G C -2.929 172.009 174.900 0.064 0.000 1.345 156 G CA -1.735 43.416 45.100 0.084 0.000 1.043 156 G HN 0.548 nan 8.290 nan 0.000 0.528 157 P HA 0.127 nan 4.420 nan 0.000 0.269 157 P C 0.764 178.084 177.300 0.033 0.000 1.209 157 P CA -0.067 63.055 63.100 0.037 0.000 0.776 157 P CB 1.500 33.206 31.700 0.011 0.000 0.876 158 S N 1.442 117.167 115.700 0.041 0.000 2.357 158 S HA -0.027 4.448 4.470 0.009 0.000 0.221 158 S C 0.865 175.478 174.600 0.023 0.000 1.031 158 S CA 1.519 59.740 58.200 0.035 0.000 0.982 158 S CB -0.615 62.611 63.200 0.044 0.000 0.853 158 S HN 0.717 nan 8.310 nan 0.000 0.458 159 T N -0.823 113.742 114.554 0.017 0.000 2.923 159 T HA 0.625 4.980 4.350 0.009 0.000 0.281 159 T C -0.623 174.073 174.700 -0.007 0.000 0.995 159 T CA -0.812 61.292 62.100 0.007 0.000 0.985 159 T CB 0.876 69.747 68.868 0.005 0.000 1.114 159 T HN 0.410 nan 8.240 nan 0.000 0.548 160 R N 0.134 120.626 120.500 -0.013 0.000 2.598 160 R HA -0.096 4.249 4.340 0.009 0.000 0.323 160 R C -2.491 173.777 176.300 -0.053 0.000 0.993 160 R CA -0.000 56.081 56.100 -0.030 0.000 0.724 160 R CB -1.740 28.539 30.300 -0.036 0.000 2.060 160 R HN 0.552 nan 8.270 nan 0.000 0.470 161 P HA -0.280 nan 4.420 nan 0.000 0.216 161 P C 1.431 178.605 177.300 -0.209 0.000 1.154 161 P CA 1.713 64.773 63.100 -0.066 0.000 0.865 161 P CB 0.041 31.753 31.700 0.020 0.000 0.789 162 E N -0.414 119.695 120.200 -0.152 0.000 2.333 162 E HA -0.203 4.152 4.350 0.009 0.000 0.198 162 E C 1.685 178.161 176.600 -0.207 0.000 1.007 162 E CA 1.082 57.371 56.400 -0.186 0.000 0.845 162 E CB -0.602 29.039 29.700 -0.099 0.000 0.766 162 E HN 0.169 nan 8.360 nan 0.000 0.507 163 R N 0.050 120.448 120.500 -0.171 0.000 2.119 163 R HA 0.088 4.433 4.340 0.009 0.000 0.222 163 R C 2.256 178.437 176.300 -0.199 0.000 1.088 163 R CA 0.293 56.307 56.100 -0.144 0.000 0.984 163 R CB -0.627 29.623 30.300 -0.084 0.000 0.884 163 R HN 0.215 nan 8.270 nan 0.000 0.447 164 L N 0.620 121.675 121.223 -0.279 0.000 2.093 164 L HA -0.056 4.289 4.340 0.009 0.000 0.208 164 L C 2.407 178.947 176.870 -0.551 0.000 1.085 164 L CA 1.611 56.252 54.840 -0.332 0.000 0.755 164 L CB -0.984 40.911 42.059 -0.274 0.000 0.904 164 L HN 0.105 nan 8.230 nan 0.000 0.435 165 S N -0.912 114.261 115.700 -0.879 0.000 2.368 165 S HA -0.224 4.252 4.470 0.009 0.000 0.224 165 S C 2.273 176.699 174.600 -0.289 0.000 1.029 165 S CA 1.193 58.931 58.200 -0.770 0.000 0.988 165 S CB -0.115 62.685 63.200 -0.666 0.000 0.838 165 S HN 0.360 nan 8.310 nan 0.000 0.462 166 R N 0.820 121.180 120.500 -0.233 0.000 2.075 166 R HA 0.077 4.422 4.340 0.009 0.000 0.232 166 R C 2.149 178.378 176.300 -0.118 0.000 1.126 166 R CA 1.605 57.624 56.100 -0.134 0.000 0.963 166 R CB -1.246 28.989 30.300 -0.109 0.000 0.858 166 R HN 0.470 nan 8.270 nan 0.000 0.435 167 L N 0.555 121.696 121.223 -0.136 0.000 2.046 167 L HA -0.033 4.312 4.340 0.009 0.000 0.208 167 L C 2.277 179.062 176.870 -0.141 0.000 1.077 167 L CA 1.910 56.672 54.840 -0.130 0.000 0.747 167 L CB -0.697 41.294 42.059 -0.114 0.000 0.896 167 L HN 0.141 nan 8.230 nan 0.000 0.432 168 R N 0.234 120.671 120.500 -0.105 0.000 2.096 168 R HA -0.204 4.141 4.340 0.009 0.000 0.235 168 R C 2.253 178.529 176.300 -0.041 0.000 1.127 168 R CA 1.912 57.986 56.100 -0.042 0.000 0.968 168 R CB -0.618 29.737 30.300 0.092 0.000 0.861 168 R HN 0.647 nan 8.270 nan 0.000 0.440 169 E N -0.237 119.937 120.200 -0.044 0.000 2.058 169 E HA -0.198 4.157 4.350 0.009 0.000 0.194 169 E C 1.833 178.403 176.600 -0.050 0.000 0.997 169 E CA 1.823 58.203 56.400 -0.034 0.000 0.801 169 E CB -0.156 29.523 29.700 -0.035 0.000 0.746 169 E HN 0.463 nan 8.360 nan 0.000 0.450 170 I N 1.244 121.767 120.570 -0.078 0.000 2.286 170 I HA -0.202 3.973 4.170 0.009 0.000 0.245 170 I C 2.520 178.570 176.117 -0.113 0.000 1.104 170 I CA 0.930 62.180 61.300 -0.083 0.000 1.397 170 I CB -0.236 37.710 38.000 -0.090 0.000 1.072 170 I HN 0.304 nan 8.210 nan 0.000 0.417 171 I N -1.336 119.120 120.570 -0.190 0.000 3.419 171 I HA 0.383 4.559 4.170 0.009 0.000 0.286 171 I C 1.031 177.081 176.117 -0.111 0.000 1.268 171 I CA 0.275 61.421 61.300 -0.258 0.000 1.414 171 I CB -0.625 36.995 38.000 -0.634 0.000 1.074 171 I HN 0.221 nan 8.210 nan 0.000 0.457 172 G N 1.737 110.497 108.800 -0.067 0.000 2.756 172 G HA2 -0.196 3.769 3.960 0.009 0.000 0.678 172 G HA3 -0.196 3.769 3.960 0.009 0.000 0.678 172 G C -0.027 174.871 174.900 -0.003 0.000 1.349 172 G CA -0.073 45.016 45.100 -0.020 0.000 0.847 172 G HN 0.269 nan 8.290 nan 0.000 0.548 173 Q N -0.367 119.442 119.800 0.015 0.000 2.424 173 Q HA 0.054 4.399 4.340 0.009 0.000 0.204 173 Q C 1.629 177.652 176.000 0.039 0.000 0.933 173 Q CA 1.431 57.250 55.803 0.026 0.000 0.929 173 Q CB 0.173 28.925 28.738 0.023 0.000 1.037 173 Q HN 0.652 nan 8.270 nan 0.000 0.511 174 D N 0.306 120.732 120.400 0.043 0.000 2.216 174 D HA 0.017 4.662 4.640 0.009 0.000 0.208 174 D C 0.467 176.824 176.300 0.096 0.000 0.960 174 D CA 0.321 54.357 54.000 0.060 0.000 0.861 174 D CB 0.113 40.941 40.800 0.047 0.000 0.985 174 D HN -0.064 nan 8.370 nan 0.000 0.493 175 S N 0.331 116.093 115.700 0.104 0.000 2.576 175 S HA 0.068 4.543 4.470 0.009 0.000 0.272 175 S C -0.079 174.656 174.600 0.225 0.000 1.352 175 S CA -0.385 57.922 58.200 0.178 0.000 1.021 175 S CB 0.430 63.765 63.200 0.225 0.000 0.887 175 S HN 0.078 nan 8.310 nan 0.000 0.542 176 F N 2.279 122.279 119.950 0.085 0.000 2.410 176 F HA 0.586 5.115 4.527 0.003 0.000 0.349 176 F C -0.561 175.329 175.800 0.150 0.000 1.117 176 F CA -0.983 57.060 58.000 0.072 0.000 1.104 176 F CB 0.720 39.713 39.000 -0.011 0.000 1.122 176 F HN 0.310 nan 8.300 nan 0.000 0.483 177 L N 8.654 129.688 121.223 -0.316 0.000 2.381 177 L HA 0.623 4.968 4.340 0.009 0.000 0.274 177 L C -1.130 175.581 176.870 -0.266 0.000 0.988 177 L CA -0.746 54.021 54.840 -0.122 0.000 0.824 177 L CB 1.460 43.494 42.059 -0.041 0.000 1.263 177 L HN 0.563 nan 8.230 nan 0.000 0.410 178 I N 1.226 121.771 120.570 -0.042 0.000 2.603 178 I HA 0.878 5.053 4.170 0.009 0.000 0.300 178 I C -0.692 175.439 176.117 0.023 0.000 1.017 178 I CA -0.460 60.818 61.300 -0.036 0.000 1.098 178 I CB 2.153 40.181 38.000 0.047 0.000 1.279 178 I HN 0.655 nan 8.210 nan 0.000 0.437 179 S N 4.849 120.554 115.700 0.009 0.000 2.540 179 S HA 0.748 5.223 4.470 0.009 0.000 0.275 179 S C -2.843 171.769 174.600 0.019 0.000 1.123 179 S CA -1.104 57.110 58.200 0.024 0.000 0.907 179 S CB 2.177 65.393 63.200 0.027 0.000 1.081 179 S HN 0.563 nan 8.310 nan 0.000 0.476 193 L N 1.535 122.767 121.223 0.015 0.000 2.610 193 L HA 0.206 4.551 4.340 0.009 0.000 0.232 193 L C 2.248 179.053 176.870 -0.107 0.000 1.149 193 L CA 0.664 55.488 54.840 -0.027 0.000 0.872 193 L CB -0.294 41.751 42.059 -0.024 0.000 0.992 193 L HN 0.133 nan 8.230 nan 0.000 0.447 194 R N -0.823 119.548 120.500 -0.215 0.000 2.235 194 R HA -0.029 4.317 4.340 0.009 0.000 0.213 194 R C 1.299 177.183 176.300 -0.693 0.000 1.059 194 R CA 1.159 56.961 56.100 -0.497 0.000 0.997 194 R CB 0.065 29.946 30.300 -0.697 0.000 0.884 194 R HN 0.323 nan 8.270 nan 0.000 0.462 195 F N -0.648 119.285 119.950 -0.028 0.000 2.581 195 F HA 0.343 4.873 4.527 0.006 0.000 0.278 195 F C 1.005 176.772 175.800 -0.055 0.000 1.000 195 F CA -0.557 57.420 58.000 -0.037 0.000 1.230 195 F CB 0.055 39.035 39.000 -0.035 0.000 1.008 195 F HN -0.167 nan 8.300 nan 0.000 0.695 196 A N 0.578 123.467 122.820 0.116 0.000 2.316 196 A HA 0.260 4.585 4.320 0.009 0.000 0.284 196 A C 0.583 178.120 177.584 -0.078 0.000 1.115 196 A CA -0.338 51.697 52.037 -0.005 0.000 0.812 196 A CB 0.199 19.198 19.000 -0.001 0.000 1.064 196 A HN 0.263 nan 8.150 nan 0.000 0.489 197 D N 0.357 120.629 120.400 -0.213 0.000 2.249 197 D HA 0.244 4.889 4.640 0.009 0.000 0.205 197 D C 0.628 176.849 176.300 -0.131 0.000 0.962 197 D CA 1.666 55.540 54.000 -0.209 0.000 0.860 197 D CB 0.343 40.881 40.800 -0.437 0.000 0.955 197 D HN 0.669 nan 8.370 nan 0.000 0.505 198 A N 0.606 123.321 122.820 -0.174 0.000 2.572 198 A HA 0.605 4.930 4.320 0.009 0.000 0.295 198 A C -0.771 176.799 177.584 -0.024 0.000 1.072 198 A CA -0.817 51.201 52.037 -0.032 0.000 0.691 198 A CB 1.366 20.408 19.000 0.071 0.000 1.291 198 A HN 0.110 nan 8.150 nan 0.000 0.404 199 I N -1.130 119.445 120.570 0.009 0.000 2.750 199 I HA 0.807 4.982 4.170 0.009 0.000 0.308 199 I C -1.011 175.117 176.117 0.018 0.000 1.016 199 I CA -1.078 60.228 61.300 0.011 0.000 1.098 199 I CB 1.720 39.727 38.000 0.011 0.000 1.279 199 I HN 0.480 nan 8.210 nan 0.000 0.454 200 I N 3.866 124.445 120.570 0.015 0.000 2.378 200 I HA 0.647 4.822 4.170 0.009 0.000 0.291 200 I C -0.015 176.112 176.117 0.017 0.000 0.992 200 I CA -0.518 60.792 61.300 0.016 0.000 1.154 200 I CB 1.776 39.781 38.000 0.009 0.000 1.315 200 I HN 0.773 nan 8.210 nan 0.000 0.448 201 A N 4.163 126.996 122.820 0.021 0.000 2.331 201 A HA 0.845 5.170 4.320 0.009 0.000 0.320 201 A C 0.244 177.848 177.584 0.033 0.000 1.138 201 A CA -0.213 51.829 52.037 0.009 0.000 0.790 201 A CB 1.363 20.360 19.000 -0.006 0.000 1.206 201 A HN 0.863 nan 8.150 nan 0.000 0.470 202 G N 0.557 109.357 108.800 0.001 0.000 2.487 202 G HA2 0.154 4.120 3.960 0.009 0.000 0.212 202 G HA3 0.154 4.120 3.960 0.009 0.000 0.212 202 G C 1.098 175.726 174.900 -0.452 0.000 1.988 202 G CA -0.014 45.115 45.100 0.048 0.000 0.724 202 G HN 0.632 nan 8.290 nan 0.000 0.755 203 R N 0.782 120.893 120.500 -0.648 0.000 2.105 203 R HA -0.041 4.304 4.340 0.009 0.000 0.239 203 R C 2.807 178.822 176.300 -0.476 0.000 1.135 203 R CA 1.517 57.086 56.100 -0.884 0.000 0.967 203 R CB -0.393 29.642 30.300 -0.442 0.000 0.861 203 R HN 0.305 nan 8.270 nan 0.000 0.442 204 S N 0.497 116.039 115.700 -0.264 0.000 2.440 204 S HA -0.139 4.336 4.470 0.009 0.000 0.240 204 S C 1.765 176.281 174.600 -0.140 0.000 1.014 204 S CA 1.137 59.243 58.200 -0.157 0.000 0.980 204 S CB -0.117 63.023 63.200 -0.101 0.000 0.775 204 S HN 0.286 nan 8.310 nan 0.000 0.499 205 I N -0.554 119.920 120.570 -0.161 0.000 3.132 205 I HA 0.023 4.198 4.170 0.009 0.000 0.255 205 I C 2.016 178.116 176.117 -0.029 0.000 1.118 205 I CA 0.357 61.615 61.300 -0.069 0.000 1.463 205 I CB -0.321 37.678 38.000 -0.002 0.000 1.356 205 I HN 0.340 nan 8.210 nan 0.000 0.463 206 Y N 0.930 121.235 120.300 0.008 0.000 2.571 206 Y HA 0.179 4.734 4.550 0.008 0.000 0.294 206 Y C 1.625 177.534 175.900 0.015 0.000 1.141 206 Y CA 0.677 58.787 58.100 0.016 0.000 1.308 206 Y CB -0.777 37.700 38.460 0.028 0.000 1.002 206 Y HN 0.056 nan 8.280 nan 0.000 0.551 207 L N 0.497 121.659 121.223 -0.102 0.000 2.693 207 L HA 0.488 4.833 4.340 0.009 0.000 0.235 207 L C 1.136 177.990 176.870 -0.027 0.000 1.127 207 L CA -0.232 54.590 54.840 -0.029 0.000 0.914 207 L CB -0.189 41.806 42.059 -0.106 0.000 1.193 207 L HN 0.265 nan 8.230 nan 0.000 0.502 208 A N 0.037 122.836 122.820 -0.034 0.000 2.386 208 A HA 0.079 4.404 4.320 0.009 0.000 0.248 208 A C 0.875 178.458 177.584 -0.001 0.000 1.082 208 A CA -0.311 51.710 52.037 -0.026 0.000 0.789 208 A CB 0.336 19.315 19.000 -0.036 0.000 1.025 208 A HN 0.194 nan 8.150 nan 0.000 0.490 209 D N 0.653 121.050 120.400 -0.004 0.000 2.106 209 D HA -0.144 4.501 4.640 0.009 0.000 0.191 209 D C 0.059 176.365 176.300 0.009 0.000 0.997 209 D CA 2.011 56.014 54.000 0.004 0.000 0.834 209 D CB -0.137 40.663 40.800 -0.001 0.000 0.956 209 D HN 0.751 nan 8.370 nan 0.000 0.448 210 N N -0.161 118.541 118.700 0.004 0.000 2.531 210 N HA 0.202 4.947 4.740 0.009 0.000 0.268 210 N C -2.546 172.968 175.510 0.005 0.000 1.023 210 N CA -1.803 51.254 53.050 0.010 0.000 0.896 210 N CB 2.095 40.589 38.487 0.012 0.000 1.233 210 N HN -0.224 nan 8.380 nan 0.000 0.512 211 P HA -0.176 nan 4.420 nan 0.000 0.216 211 P C 1.307 178.613 177.300 0.011 0.000 1.153 211 P CA 2.143 65.254 63.100 0.017 0.000 0.858 211 P CB 0.226 31.951 31.700 0.042 0.000 0.789 212 A N -0.050 122.796 122.820 0.044 0.000 1.908 212 A HA -0.185 4.141 4.320 0.009 0.000 0.218 212 A C 2.350 179.914 177.584 -0.032 0.000 1.181 212 A CA 2.415 54.515 52.037 0.104 0.000 0.627 212 A CB -1.613 17.487 19.000 0.167 0.000 0.818 212 A HN 0.226 nan 8.150 nan 0.000 0.445 213 A N -0.390 122.408 122.820 -0.037 0.000 1.898 213 A HA 0.235 4.560 4.320 0.009 0.000 0.216 213 A C 2.514 180.017 177.584 -0.134 0.000 1.181 213 A CA 1.913 53.898 52.037 -0.086 0.000 0.620 213 A CB -1.024 17.952 19.000 -0.039 0.000 0.819 213 A HN 1.063 nan 8.150 nan 0.000 0.442 214 A N 0.175 122.937 122.820 -0.097 0.000 1.865 214 A HA 0.071 4.396 4.320 0.009 0.000 0.217 214 A C 2.547 180.046 177.584 -0.141 0.000 1.191 214 A CA 2.458 54.437 52.037 -0.097 0.000 0.623 214 A CB -1.203 17.758 19.000 -0.066 0.000 0.826 214 A HN 1.108 nan 8.150 nan 0.000 0.444 215 A N -0.201 122.516 122.820 -0.171 0.000 1.883 215 A HA 0.087 4.412 4.320 0.009 0.000 0.217 215 A C 2.558 179.901 177.584 -0.400 0.000 1.186 215 A CA 2.518 54.421 52.037 -0.223 0.000 0.624 215 A CB -1.214 17.688 19.000 -0.162 0.000 0.822 215 A HN 1.226 nan 8.150 nan 0.000 0.444 216 A N -0.562 121.856 122.820 -0.670 0.000 1.917 216 A HA 0.031 4.356 4.320 0.009 0.000 0.219 216 A C 2.441 179.854 177.584 -0.286 0.000 1.182 216 A CA 2.226 53.865 52.037 -0.663 0.000 0.633 216 A CB -1.490 17.170 19.000 -0.567 0.000 0.819 216 A HN 0.796 nan 8.150 nan 0.000 0.448 217 G N -0.063 108.616 108.800 -0.203 0.000 2.433 217 G HA2 -0.199 3.767 3.960 0.009 0.000 0.216 217 G HA3 -0.199 3.767 3.960 0.009 0.000 0.216 217 G C 1.540 176.383 174.900 -0.094 0.000 1.186 217 G CA 1.111 46.140 45.100 -0.118 0.000 0.779 217 G HN 0.482 nan 8.290 nan 0.000 0.543 218 I N 0.649 121.160 120.570 -0.097 0.000 2.208 218 I HA -0.184 3.991 4.170 0.009 0.000 0.245 218 I C 2.687 178.771 176.117 -0.054 0.000 1.097 218 I CA 0.874 62.135 61.300 -0.065 0.000 1.363 218 I CB -0.208 37.758 38.000 -0.057 0.000 1.051 218 I HN 0.163 nan 8.210 nan 0.000 0.413 219 I N 0.415 120.941 120.570 -0.074 0.000 2.208 219 I HA -0.262 3.914 4.170 0.009 0.000 0.245 219 I C 2.508 178.608 176.117 -0.029 0.000 1.097 219 I CA 1.185 62.460 61.300 -0.042 0.000 1.363 219 I CB -0.409 37.565 38.000 -0.044 0.000 1.051 219 I HN 0.255 nan 8.210 nan 0.000 0.413 220 E N 0.556 120.729 120.200 -0.045 0.000 2.110 220 E HA -0.151 4.204 4.350 0.009 0.000 0.193 220 E C 2.326 178.914 176.600 -0.021 0.000 0.988 220 E CA 1.175 57.558 56.400 -0.028 0.000 0.804 220 E CB -0.376 29.303 29.700 -0.035 0.000 0.745 220 E HN 0.371 nan 8.360 nan 0.000 0.458 221 S N 0.824 116.508 115.700 -0.026 0.000 2.419 221 S HA -0.030 4.445 4.470 0.009 0.000 0.233 221 S C 1.455 176.047 174.600 -0.014 0.000 1.016 221 S CA 0.426 58.614 58.200 -0.020 0.000 0.974 221 S CB -0.124 63.063 63.200 -0.022 0.000 0.786 221 S HN 0.230 nan 8.310 nan 0.000 0.492 222 I N 2.123 122.686 120.570 -0.012 0.000 2.528 222 I HA 0.107 4.283 4.170 0.009 0.000 0.276 222 I C 0.119 176.235 176.117 -0.002 0.000 1.056 222 I CA -0.228 61.069 61.300 -0.005 0.000 1.858 222 I CB -0.648 37.353 38.000 0.002 0.000 1.448 222 I HN 0.051 nan 8.210 nan 0.000 0.776 223 K N 0.000 120.397 120.400 -0.005 0.000 2.780 223 K HA 0.000 4.325 4.320 0.009 0.000 0.191 223 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 223 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543