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 3m5x_1_A 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 SFLISPGXXX XXXXPGETLR FADAAIVGRS 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 0.000 176.313 176.300 0.022 0.000 0.893 5 R CA 0.000 56.125 56.100 0.042 0.000 0.921 5 R CB 0.000 30.334 30.300 0.057 0.000 0.687 6 V N 1.893 121.811 119.914 0.006 0.000 2.825 6 V HA -0.000 4.129 4.120 0.015 0.000 0.246 6 V C 0.999 177.076 176.094 -0.028 0.000 1.068 6 V CA 2.058 64.352 62.300 -0.009 0.000 1.088 6 V CB 0.200 32.018 31.823 -0.007 0.000 0.733 6 V HN 0.852 nan 8.190 nan 0.000 0.468 7 D N 0.842 121.225 120.400 -0.027 0.000 2.340 7 D HA 0.007 4.656 4.640 0.015 0.000 0.220 7 D C 0.663 176.916 176.300 -0.078 0.000 1.039 7 D CA 0.832 54.805 54.000 -0.046 0.000 0.866 7 D CB -0.315 40.466 40.800 -0.033 0.000 0.913 7 D HN 0.464 nan 8.370 nan 0.000 0.523 8 V N -1.111 118.754 119.914 -0.083 0.000 2.612 8 V HA 0.528 4.657 4.120 0.015 0.000 0.301 8 V C 0.611 176.530 176.094 -0.291 0.000 1.046 8 V CA -1.347 60.844 62.300 -0.182 0.000 0.946 8 V CB 1.527 33.311 31.823 -0.066 0.000 1.003 8 V HN 0.150 nan 8.190 nan 0.000 0.459 9 M N 1.655 120.939 119.600 -0.527 0.000 2.252 9 M HA 0.389 4.879 4.480 0.015 0.000 0.321 9 M C -0.656 175.433 176.300 -0.353 0.000 1.070 9 M CA 0.578 55.617 55.300 -0.436 0.000 1.143 9 M CB -0.101 32.238 32.600 -0.436 0.000 1.498 9 M HN 0.608 nan 8.290 nan 0.000 0.445 10 D N 2.885 123.199 120.400 -0.143 0.000 2.329 10 D HA 0.440 5.089 4.640 0.015 0.000 0.232 10 D C -0.977 175.337 176.300 0.023 0.000 1.088 10 D CA -0.257 53.729 54.000 -0.024 0.000 0.835 10 D CB 1.763 42.560 40.800 -0.004 0.000 1.078 10 D HN 0.454 nan 8.370 nan 0.000 0.495 11 V N 4.078 124.061 119.914 0.114 0.000 2.370 11 V HA 0.204 4.333 4.120 0.015 0.000 0.279 11 V C 0.623 176.781 176.094 0.106 0.000 1.029 11 V CA -0.747 61.634 62.300 0.135 0.000 0.870 11 V CB 1.466 33.432 31.823 0.238 0.000 0.984 11 V HN 0.533 nan 8.190 nan 0.000 0.451 12 M N 5.888 125.535 119.600 0.078 0.000 2.284 12 M HA 0.067 4.556 4.480 0.015 0.000 0.351 12 M C 0.908 177.255 176.300 0.079 0.000 1.443 12 M CA 0.657 55.998 55.300 0.068 0.000 1.031 12 M CB -0.289 32.344 32.600 0.056 0.000 1.893 12 M HN 0.840 nan 8.290 nan 0.000 0.456 13 N N 3.607 122.351 118.700 0.074 0.000 2.713 13 N HA -0.240 4.509 4.740 0.015 0.000 0.251 13 N C -0.474 175.076 175.510 0.067 0.000 1.117 13 N CA 1.502 54.596 53.050 0.073 0.000 0.770 13 N CB -1.101 37.440 38.487 0.090 0.000 1.137 13 N HN 0.900 nan 8.380 nan 0.000 0.566 14 R N -2.624 117.925 120.500 0.081 0.000 3.758 14 R HA -0.215 4.134 4.340 0.015 0.000 0.299 14 R C -0.456 175.881 176.300 0.062 0.000 1.182 14 R CA 1.002 57.151 56.100 0.081 0.000 0.809 14 R CB -1.624 28.710 30.300 0.056 0.000 1.249 14 R HN 0.287 nan 8.270 nan 0.000 0.497 15 L N 0.933 122.196 121.223 0.066 0.000 2.404 15 L HA 0.518 4.868 4.340 0.015 0.000 0.272 15 L C -0.526 176.375 176.870 0.051 0.000 0.980 15 L CA -0.594 54.275 54.840 0.048 0.000 0.836 15 L CB 1.559 43.642 42.059 0.041 0.000 1.238 15 L HN 0.095 nan 8.230 nan 0.000 0.408 16 I N 5.270 125.863 120.570 0.037 0.000 2.336 16 I HA 0.287 4.466 4.170 0.015 0.000 0.292 16 I C -0.531 175.596 176.117 0.016 0.000 0.991 16 I CA -0.897 60.417 61.300 0.024 0.000 1.227 16 I CB 1.738 39.741 38.000 0.006 0.000 1.366 16 I HN 0.473 nan 8.210 nan 0.000 0.466 17 L N 7.233 128.467 121.223 0.019 0.000 2.313 17 L HA 0.443 4.792 4.340 0.015 0.000 0.282 17 L C 0.383 177.269 176.870 0.026 0.000 1.092 17 L CA 0.131 54.994 54.840 0.037 0.000 0.831 17 L CB 0.830 42.918 42.059 0.049 0.000 1.159 17 L HN 0.691 nan 8.230 nan 0.000 0.442 18 A N 6.341 129.200 122.820 0.064 0.000 2.527 18 A HA 0.388 4.717 4.320 0.015 0.000 0.313 18 A C 0.124 177.769 177.584 0.102 0.000 1.410 18 A CA -0.487 51.586 52.037 0.061 0.000 1.060 18 A CB -0.466 18.584 19.000 0.084 0.000 1.137 18 A HN 0.765 nan 8.150 nan 0.000 0.542 19 M N 3.047 122.637 119.600 -0.018 0.000 2.725 19 M HA 0.226 4.715 4.480 0.015 0.000 0.322 19 M C -0.568 175.621 176.300 -0.185 0.000 1.393 19 M CA -0.704 54.543 55.300 -0.089 0.000 1.452 19 M CB -0.519 32.048 32.600 -0.055 0.000 1.242 19 M HN 0.506 nan 8.290 nan 0.000 0.487 20 D N 3.022 123.203 120.400 -0.365 0.000 2.363 20 D HA 0.161 4.810 4.640 0.015 0.000 0.214 20 D C 0.234 176.328 176.300 -0.343 0.000 1.093 20 D CA 0.246 54.081 54.000 -0.275 0.000 0.837 20 D CB 0.122 40.867 40.800 -0.091 0.000 0.948 20 D HN 0.483 nan 8.370 nan 0.000 0.507 21 L N 0.291 121.229 121.223 -0.475 0.000 2.467 21 L HA 0.194 4.543 4.340 0.015 0.000 0.270 21 L C 1.635 178.446 176.870 -0.098 0.000 1.205 21 L CA 0.064 54.742 54.840 -0.270 0.000 0.828 21 L CB 0.700 42.619 42.059 -0.234 0.000 1.101 21 L HN -0.224 nan 8.230 nan 0.000 0.479 22 M N 0.946 120.518 119.600 -0.046 0.000 2.337 22 M HA 0.089 4.578 4.480 0.015 0.000 0.256 22 M C -0.044 176.265 176.300 0.015 0.000 1.075 22 M CA -0.004 55.293 55.300 -0.005 0.000 1.024 22 M CB 0.149 32.749 32.600 -0.001 0.000 1.429 22 M HN 0.634 nan 8.290 nan 0.000 0.497 23 N N 0.876 119.583 118.700 0.013 0.000 2.362 23 N HA 0.199 4.949 4.740 0.015 0.000 0.298 23 N C 0.227 175.757 175.510 0.034 0.000 1.048 23 N CA -0.356 52.707 53.050 0.023 0.000 0.858 23 N CB 1.594 40.090 38.487 0.016 0.000 1.218 23 N HN 0.121 nan 8.380 nan 0.000 0.488 24 R N 1.877 122.400 120.500 0.039 0.000 2.083 24 R HA -0.177 4.172 4.340 0.015 0.000 0.237 24 R C 0.227 176.532 176.300 0.009 0.000 1.137 24 R CA 1.899 58.021 56.100 0.037 0.000 0.951 24 R CB -0.107 30.209 30.300 0.027 0.000 0.851 24 R HN 0.580 nan 8.270 nan 0.000 0.434 25 D N 0.675 121.079 120.400 0.008 0.000 2.104 25 D HA -0.160 4.489 4.640 0.015 0.000 0.194 25 D C 1.527 177.834 176.300 0.012 0.000 0.994 25 D CA 1.474 55.477 54.000 0.004 0.000 0.830 25 D CB -0.471 40.333 40.800 0.007 0.000 0.959 25 D HN 0.320 nan 8.370 nan 0.000 0.452 26 D N 0.475 120.887 120.400 0.019 0.000 2.117 26 D HA -0.067 4.582 4.640 0.015 0.000 0.198 26 D C 2.038 178.357 176.300 0.030 0.000 0.982 26 D CA 1.295 55.310 54.000 0.025 0.000 0.828 26 D CB -0.395 40.418 40.800 0.022 0.000 0.967 26 D HN 0.150 nan 8.370 nan 0.000 0.464 27 A N 0.734 123.579 122.820 0.041 0.000 1.877 27 A HA -0.125 4.204 4.320 0.015 0.000 0.216 27 A C 2.377 179.993 177.584 0.053 0.000 1.186 27 A CA 1.008 53.104 52.037 0.099 0.000 0.620 27 A CB -0.853 18.279 19.000 0.220 0.000 0.822 27 A HN 0.200 nan 8.150 nan 0.000 0.443 28 L N -1.169 120.025 121.223 -0.048 0.000 2.046 28 L HA -0.180 4.169 4.340 0.015 0.000 0.208 28 L C 2.805 179.707 176.870 0.053 0.000 1.077 28 L CA 1.748 56.561 54.840 -0.044 0.000 0.747 28 L CB -0.515 41.510 42.059 -0.058 0.000 0.896 28 L HN 0.482 nan 8.230 nan 0.000 0.432 29 R N 0.173 120.693 120.500 0.033 0.000 2.080 29 R HA -0.164 4.185 4.340 0.015 0.000 0.236 29 R C 2.234 178.531 176.300 -0.005 0.000 1.137 29 R CA 1.894 58.013 56.100 0.031 0.000 0.943 29 R CB -0.293 30.026 30.300 0.031 0.000 0.846 29 R HN 0.124 nan 8.270 nan 0.000 0.431 30 V N 0.462 120.378 119.914 0.005 0.000 2.343 30 V HA -0.237 3.892 4.120 0.015 0.000 0.247 30 V C 2.259 178.316 176.094 -0.061 0.000 1.051 30 V CA 2.344 64.651 62.300 0.010 0.000 1.036 30 V CB -0.600 31.267 31.823 0.073 0.000 0.654 30 V HN 0.510 nan 8.190 nan 0.000 0.451 31 T N 0.314 114.787 114.554 -0.136 0.000 2.746 31 T HA -0.104 4.256 4.350 0.015 0.000 0.267 31 T C 1.952 176.245 174.700 -0.679 0.000 1.039 31 T CA 1.487 63.396 62.100 -0.318 0.000 1.142 31 T CB -0.696 68.026 68.868 -0.243 0.000 0.866 31 T HN 0.619 nan 8.240 nan 0.000 0.444 32 G N 1.499 109.792 108.800 -0.845 0.000 2.469 32 G HA2 -0.237 3.732 3.960 0.015 0.000 0.219 32 G HA3 -0.237 3.732 3.960 0.015 0.000 0.219 32 G C 1.421 176.213 174.900 -0.181 0.000 1.150 32 G CA 0.729 45.516 45.100 -0.522 0.000 0.763 32 G HN 0.533 nan 8.290 nan 0.000 0.561 33 E N -0.134 120.006 120.200 -0.100 0.000 2.268 33 E HA -0.042 4.317 4.350 0.015 0.000 0.195 33 E C 2.416 179.043 176.600 0.044 0.000 0.995 33 E CA 1.125 57.522 56.400 -0.005 0.000 0.836 33 E CB 0.036 29.747 29.700 0.019 0.000 0.763 33 E HN 0.544 nan 8.360 nan 0.000 0.491 34 V N -1.568 118.353 119.914 0.011 0.000 3.578 34 V HA 0.243 4.372 4.120 0.015 0.000 0.290 34 V C 1.760 177.899 176.094 0.075 0.000 1.376 34 V CA -0.095 62.283 62.300 0.130 0.000 1.083 34 V CB 0.412 32.293 31.823 0.098 0.000 0.911 34 V HN -0.055 nan 8.190 nan 0.000 0.433 35 R N 2.061 122.530 120.500 -0.050 0.000 2.159 35 R HA -0.127 4.222 4.340 0.015 0.000 0.237 35 R C 1.963 178.222 176.300 -0.069 0.000 1.131 35 R CA 2.088 58.155 56.100 -0.055 0.000 0.982 35 R CB -0.727 29.542 30.300 -0.052 0.000 0.868 35 R HN 0.746 nan 8.270 nan 0.000 0.453 36 E N -1.503 118.591 120.200 -0.177 0.000 2.418 36 E HA -0.166 4.193 4.350 0.015 0.000 0.197 36 E C 0.413 176.720 176.600 -0.488 0.000 1.026 36 E CA 0.824 56.996 56.400 -0.379 0.000 0.862 36 E CB 0.128 29.474 29.700 -0.590 0.000 0.799 36 E HN 0.484 nan 8.360 nan 0.000 0.518 37 Y N -1.065 119.235 120.300 0.000 0.000 2.526 37 Y HA 0.355 4.914 4.550 0.015 0.000 0.265 37 Y C 0.499 176.403 175.900 0.007 0.000 1.092 37 Y CA -0.111 57.991 58.100 0.003 0.000 1.277 37 Y CB 1.077 39.536 38.460 -0.002 0.000 1.228 37 Y HN -0.145 nan 8.280 nan 0.000 0.507 38 I N 1.126 121.776 120.570 0.133 0.000 2.533 38 I HA 0.190 4.370 4.170 0.015 0.000 0.290 38 I C -0.513 175.638 176.117 0.057 0.000 1.056 38 I CA -0.496 60.858 61.300 0.090 0.000 1.057 38 I CB 2.086 40.136 38.000 0.083 0.000 1.240 38 I HN 0.011 nan 8.210 nan 0.000 0.423 39 D N 2.180 122.613 120.400 0.056 0.000 2.469 39 D HA 0.076 4.725 4.640 0.015 0.000 0.213 39 D C -0.092 176.240 176.300 0.054 0.000 1.135 39 D CA 0.086 54.119 54.000 0.055 0.000 0.834 39 D CB 0.714 41.542 40.800 0.047 0.000 1.009 39 D HN 0.299 nan 8.370 nan 0.000 0.507 40 T N 0.450 115.031 114.554 0.046 0.000 2.881 40 T HA 0.504 4.863 4.350 0.015 0.000 0.291 40 T C -0.795 173.905 174.700 0.001 0.000 0.990 40 T CA -0.547 61.569 62.100 0.026 0.000 0.976 40 T CB 2.276 71.169 68.868 0.041 0.000 0.970 40 T HN -0.138 nan 8.240 nan 0.000 0.438 41 V N 3.627 123.520 119.914 -0.035 0.000 2.487 41 V HA 0.513 4.642 4.120 0.015 0.000 0.298 41 V C -0.013 175.983 176.094 -0.163 0.000 1.028 41 V CA -0.999 61.251 62.300 -0.083 0.000 0.860 41 V CB 1.969 33.740 31.823 -0.087 0.000 0.991 41 V HN 0.726 nan 8.190 nan 0.000 0.427 42 K N 5.887 126.192 120.400 -0.157 0.000 2.234 42 K HA 0.701 5.030 4.320 0.015 0.000 0.277 42 K C -0.720 175.753 176.600 -0.211 0.000 1.038 42 K CA -0.473 55.696 56.287 -0.197 0.000 0.888 42 K CB 1.052 33.453 32.500 -0.164 0.000 1.091 42 K HN 0.802 nan 8.250 nan 0.000 0.467 43 I N 0.380 120.795 120.570 -0.258 0.000 2.740 43 I HA 0.740 4.919 4.170 0.015 0.000 0.303 43 I C -0.226 175.818 176.117 -0.123 0.000 1.044 43 I CA -0.840 60.330 61.300 -0.216 0.000 1.064 43 I CB 2.286 40.102 38.000 -0.307 0.000 1.249 43 I HN 0.625 nan 8.210 nan 0.000 0.433 44 G N 2.565 111.350 108.800 -0.026 0.000 3.013 44 G HA2 0.385 4.354 3.960 0.015 0.000 0.278 44 G HA3 0.385 4.354 3.960 0.015 0.000 0.278 44 G C -0.346 174.613 174.900 0.098 0.000 1.353 44 G CA -0.674 44.450 45.100 0.040 0.000 1.043 44 G HN 0.788 nan 8.290 nan 0.000 0.523 45 Y N 0.333 120.674 120.300 0.069 0.000 2.274 45 Y HA -0.084 4.475 4.550 0.015 0.000 0.290 45 Y C 0.085 175.952 175.900 -0.055 0.000 1.145 45 Y CA 1.312 59.350 58.100 -0.104 0.000 1.203 45 Y CB -0.549 37.794 38.460 -0.195 0.000 0.984 45 Y HN 0.336 nan 8.280 nan 0.000 0.533 46 P HA -0.238 nan 4.420 nan 0.000 0.215 46 P C 1.615 178.947 177.300 0.053 0.000 1.157 46 P CA 1.347 64.484 63.100 0.061 0.000 0.874 46 P CB -0.032 31.688 31.700 0.032 0.000 0.790 47 L N -0.041 121.216 121.223 0.056 0.000 2.044 47 L HA -0.089 4.260 4.340 0.015 0.000 0.205 47 L C 2.233 179.159 176.870 0.093 0.000 1.075 47 L CA 1.671 56.551 54.840 0.066 0.000 0.747 47 L CB -1.399 40.698 42.059 0.063 0.000 0.903 47 L HN -0.107 nan 8.230 nan 0.000 0.435 48 V N -2.562 117.424 119.914 0.119 0.000 2.515 48 V HA -0.175 3.954 4.120 0.015 0.000 0.250 48 V C 2.290 178.436 176.094 0.087 0.000 1.058 48 V CA 1.688 64.067 62.300 0.131 0.000 1.064 48 V CB -0.904 31.036 31.823 0.195 0.000 0.675 48 V HN 0.437 nan 8.190 nan 0.000 0.461 49 L N 0.510 121.774 121.223 0.067 0.000 2.156 49 L HA -0.029 4.321 4.340 0.015 0.000 0.208 49 L C 2.765 179.641 176.870 0.010 0.000 1.095 49 L CA 1.518 56.362 54.840 0.008 0.000 0.770 49 L CB -0.595 41.439 42.059 -0.043 0.000 0.914 49 L HN 0.332 nan 8.230 nan 0.000 0.439 50 S N -0.728 114.988 115.700 0.026 0.000 2.395 50 S HA -0.057 4.422 4.470 0.015 0.000 0.225 50 S C 1.644 176.261 174.600 0.030 0.000 1.027 50 S CA 0.919 59.132 58.200 0.022 0.000 0.965 50 S CB 0.092 63.306 63.200 0.024 0.000 0.812 50 S HN 0.391 nan 8.310 nan 0.000 0.482 51 E N -0.162 120.067 120.200 0.048 0.000 2.485 51 E HA 0.336 4.695 4.350 0.015 0.000 0.213 51 E C 0.780 177.415 176.600 0.058 0.000 0.923 51 E CA 0.339 56.772 56.400 0.054 0.000 1.054 51 E CB 1.044 30.789 29.700 0.074 0.000 1.077 51 E HN 0.401 nan 8.360 nan 0.000 0.509 52 G N 1.624 110.461 108.800 0.063 0.000 2.650 52 G HA2 -0.179 3.790 3.960 0.015 0.000 0.686 52 G HA3 -0.179 3.790 3.960 0.015 0.000 0.686 52 G C 0.485 175.440 174.900 0.093 0.000 1.205 52 G CA -0.238 44.900 45.100 0.064 0.000 0.781 52 G HN -0.093 nan 8.290 nan 0.000 0.648 53 M N 0.447 120.103 119.600 0.093 0.000 2.460 53 M HA -0.025 4.464 4.480 0.015 0.000 0.263 53 M C 1.809 178.176 176.300 0.112 0.000 1.071 53 M CA 1.413 56.786 55.300 0.122 0.000 1.096 53 M CB -0.827 31.846 32.600 0.120 0.000 1.408 53 M HN 0.617 nan 8.290 nan 0.000 0.463 54 D N 0.535 120.989 120.400 0.090 0.000 2.263 54 D HA -0.104 4.545 4.640 0.015 0.000 0.208 54 D C 1.874 178.238 176.300 0.107 0.000 0.971 54 D CA 0.680 54.729 54.000 0.081 0.000 0.867 54 D CB -0.233 40.600 40.800 0.055 0.000 0.929 54 D HN 0.389 nan 8.370 nan 0.000 0.492 55 I N 0.397 121.053 120.570 0.143 0.000 2.454 55 I HA -0.223 3.956 4.170 0.015 0.000 0.254 55 I C 1.925 178.250 176.117 0.347 0.000 1.156 55 I CA 0.631 62.065 61.300 0.223 0.000 1.433 55 I CB 0.145 38.308 38.000 0.272 0.000 1.082 55 I HN -0.052 nan 8.210 nan 0.000 0.432 56 I N 0.620 121.328 120.570 0.229 0.000 2.142 56 I HA -0.291 3.888 4.170 0.015 0.000 0.240 56 I C 2.745 178.978 176.117 0.193 0.000 1.078 56 I CA 1.359 62.770 61.300 0.185 0.000 1.343 56 I CB -0.642 37.410 38.000 0.087 0.000 1.046 56 I HN 0.233 nan 8.210 nan 0.000 0.405 57 A N 0.325 123.223 122.820 0.130 0.000 1.940 57 A HA -0.301 4.028 4.320 0.015 0.000 0.219 57 A C 2.270 179.899 177.584 0.076 0.000 1.176 57 A CA 2.206 54.296 52.037 0.089 0.000 0.631 57 A CB -0.719 18.316 19.000 0.059 0.000 0.814 57 A HN 0.542 nan 8.150 nan 0.000 0.446 58 E N -1.178 119.072 120.200 0.083 0.000 2.051 58 E HA -0.186 4.173 4.350 0.015 0.000 0.192 58 E C 1.658 178.216 176.600 -0.070 0.000 0.991 58 E CA 1.331 57.719 56.400 -0.020 0.000 0.799 58 E CB -0.288 29.385 29.700 -0.046 0.000 0.748 58 E HN 0.587 nan 8.360 nan 0.000 0.449 59 F N 0.933 120.886 119.950 0.005 0.000 2.095 59 F HA -0.170 4.366 4.527 0.016 0.000 0.298 59 F C 2.591 178.428 175.800 0.061 0.000 1.104 59 F CA 1.686 59.755 58.000 0.115 0.000 1.232 59 F CB -0.165 38.946 39.000 0.186 0.000 0.987 59 F HN -0.032 nan 8.300 nan 0.000 0.475 60 R N 0.115 120.753 120.500 0.228 0.000 2.075 60 R HA -0.116 4.234 4.340 0.015 0.000 0.232 60 R C 2.073 178.395 176.300 0.035 0.000 1.126 60 R CA 1.366 57.545 56.100 0.133 0.000 0.963 60 R CB -0.371 29.987 30.300 0.098 0.000 0.858 60 R HN 0.263 nan 8.270 nan 0.000 0.435 61 K N 0.178 120.563 120.400 -0.025 0.000 2.155 61 K HA -0.049 4.280 4.320 0.015 0.000 0.203 61 K C 2.191 178.695 176.600 -0.160 0.000 1.052 61 K CA 0.955 57.199 56.287 -0.072 0.000 0.948 61 K CB 0.056 32.515 32.500 -0.068 0.000 0.728 61 K HN 0.123 nan 8.250 nan 0.000 0.448 62 R N -0.511 119.788 120.500 -0.335 0.000 2.080 62 R HA 0.033 4.382 4.340 0.015 0.000 0.222 62 R C 1.476 177.452 176.300 -0.541 0.000 1.107 62 R CA 1.171 56.901 56.100 -0.617 0.000 0.980 62 R CB 0.114 29.709 30.300 -1.175 0.000 0.879 62 R HN 0.185 nan 8.270 nan 0.000 0.439 63 F N -1.410 118.551 119.950 0.018 0.000 2.746 63 F HA 0.325 4.861 4.527 0.015 0.000 0.313 63 F C 1.221 177.045 175.800 0.039 0.000 1.095 63 F CA 0.008 58.027 58.000 0.031 0.000 1.224 63 F CB 0.914 39.950 39.000 0.060 0.000 1.060 63 F HN 0.095 nan 8.300 nan 0.000 0.584 64 G N 1.922 110.820 108.800 0.163 0.000 2.283 64 G HA2 -0.337 3.632 3.960 0.015 0.000 0.280 64 G HA3 -0.337 3.632 3.960 0.015 0.000 0.280 64 G C 0.215 175.195 174.900 0.133 0.000 1.029 64 G CA 0.182 45.351 45.100 0.115 0.000 0.840 64 G HN 0.551 nan 8.290 nan 0.000 0.505 65 C N -1.352 118.063 119.300 0.192 0.000 2.398 65 C HA 0.868 5.337 4.460 0.015 0.000 0.364 65 C C 1.042 176.092 174.990 0.101 0.000 1.219 65 C CA -1.756 57.352 59.018 0.149 0.000 2.312 65 C CB 1.245 29.099 27.740 0.191 0.000 2.428 65 C HN 0.760 nan 8.230 nan 0.000 0.564 66 R N 1.698 122.233 120.500 0.058 0.000 2.543 66 R HA 0.472 4.822 4.340 0.015 0.000 0.277 66 R C -0.813 175.487 176.300 -0.001 0.000 1.074 66 R CA -0.230 55.886 56.100 0.026 0.000 1.076 66 R CB 0.291 30.601 30.300 0.016 0.000 0.993 66 R HN 0.773 nan 8.270 nan 0.000 0.459 67 I N 6.503 127.057 120.570 -0.027 0.000 2.389 67 I HA 0.297 4.476 4.170 0.015 0.000 0.288 67 I C -0.034 176.009 176.117 -0.123 0.000 0.999 67 I CA -0.810 60.432 61.300 -0.097 0.000 1.129 67 I CB 1.656 39.593 38.000 -0.105 0.000 1.288 67 I HN 0.635 nan 8.210 nan 0.000 0.444 68 I N 5.331 125.786 120.570 -0.190 0.000 2.312 68 I HA 0.381 4.560 4.170 0.015 0.000 0.290 68 I C 0.558 176.464 176.117 -0.351 0.000 1.008 68 I CA -0.596 60.553 61.300 -0.251 0.000 1.226 68 I CB 1.720 39.519 38.000 -0.336 0.000 1.371 68 I HN 0.611 nan 8.210 nan 0.000 0.468 69 A N 4.651 127.195 122.820 -0.461 0.000 2.343 69 A HA 0.168 4.497 4.320 0.015 0.000 0.305 69 A C 0.010 177.145 177.584 -0.749 0.000 1.308 69 A CA -0.333 51.188 52.037 -0.861 0.000 0.949 69 A CB -0.095 18.064 19.000 -1.402 0.000 1.148 69 A HN 0.679 nan 8.150 nan 0.000 0.545 70 D N 2.987 123.106 120.400 -0.467 0.000 2.608 70 D HA 0.163 4.812 4.640 0.015 0.000 0.224 70 D C 0.106 176.364 176.300 -0.070 0.000 1.123 70 D CA 0.026 53.884 54.000 -0.236 0.000 1.030 70 D CB -0.664 40.042 40.800 -0.158 0.000 1.093 70 D HN 0.571 nan 8.370 nan 0.000 0.497 71 F N 1.082 120.815 119.950 -0.362 0.000 2.695 71 F HA 0.121 4.658 4.527 0.015 0.000 0.303 71 F C 1.163 176.904 175.800 -0.099 0.000 1.091 71 F CA -0.720 56.979 58.000 -0.502 0.000 1.300 71 F CB 0.282 38.973 39.000 -0.515 0.000 1.071 71 F HN -0.015 nan 8.300 nan 0.000 0.578 72 K N 1.646 122.087 120.400 0.068 0.000 3.356 72 K HA -0.188 4.141 4.320 0.015 0.000 0.270 72 K C -0.345 176.375 176.600 0.201 0.000 0.901 72 K CA -0.203 56.091 56.287 0.012 0.000 0.688 72 K CB -1.597 30.886 32.500 -0.028 0.000 1.460 72 K HN 0.026 nan 8.250 nan 0.000 0.458 73 V N 0.442 120.460 119.914 0.174 0.000 2.557 73 V HA 0.083 4.212 4.120 0.015 0.000 0.301 73 V C 1.125 177.351 176.094 0.220 0.000 1.026 73 V CA 1.247 63.664 62.300 0.196 0.000 1.137 73 V CB 1.084 32.989 31.823 0.137 0.000 0.917 73 V HN 0.586 nan 8.190 nan 0.000 0.484 74 A N 3.657 126.593 122.820 0.193 0.000 3.165 74 A HA 0.387 4.716 4.320 0.015 0.000 0.212 74 A C -0.191 177.451 177.584 0.096 0.000 0.935 74 A CA -0.410 51.729 52.037 0.169 0.000 1.100 74 A CB 0.020 19.125 19.000 0.175 0.000 1.260 74 A HN 0.723 nan 8.150 nan 0.000 0.532 75 D N 0.056 120.506 120.400 0.083 0.000 2.650 75 D HA 0.547 5.196 4.640 0.015 0.000 0.255 75 D C 0.520 176.848 176.300 0.046 0.000 1.135 75 D CA -0.356 53.675 54.000 0.052 0.000 1.099 75 D CB 1.497 42.322 40.800 0.042 0.000 1.273 75 D HN 0.461 nan 8.370 nan 0.000 0.628 76 I N -1.900 118.689 120.570 0.031 0.000 3.004 76 I HA 0.212 4.391 4.170 0.015 0.000 0.287 76 I C -1.801 174.334 176.117 0.030 0.000 1.144 76 I CA -1.341 59.975 61.300 0.027 0.000 1.353 76 I CB 0.243 38.254 38.000 0.018 0.000 1.417 76 I HN 0.115 nan 8.210 nan 0.000 0.602 77 P HA -0.215 nan 4.420 nan 0.000 0.216 77 P C 1.405 178.722 177.300 0.028 0.000 1.153 77 P CA 1.679 64.797 63.100 0.030 0.000 0.858 77 P CB 0.088 31.803 31.700 0.025 0.000 0.789 78 E N -1.093 119.121 120.200 0.023 0.000 2.077 78 E HA -0.142 4.217 4.350 0.015 0.000 0.193 78 E C 1.597 178.210 176.600 0.022 0.000 0.989 78 E CA 1.703 58.115 56.400 0.021 0.000 0.800 78 E CB -0.591 29.119 29.700 0.016 0.000 0.746 78 E HN 0.087 nan 8.360 nan 0.000 0.452 79 T N 0.697 115.263 114.554 0.021 0.000 2.857 79 T HA -0.071 4.288 4.350 0.015 0.000 0.266 79 T C 1.518 176.235 174.700 0.028 0.000 1.048 79 T CA 1.072 63.184 62.100 0.021 0.000 1.139 79 T CB -0.299 68.579 68.868 0.016 0.000 0.874 79 T HN 0.176 nan 8.240 nan 0.000 0.455 80 N N 1.225 119.946 118.700 0.036 0.000 2.104 80 N HA -0.108 4.642 4.740 0.015 0.000 0.190 80 N C 1.797 177.325 175.510 0.030 0.000 1.024 80 N CA 1.082 54.157 53.050 0.042 0.000 0.853 80 N CB -0.321 38.196 38.487 0.050 0.000 1.008 80 N HN 0.598 nan 8.380 nan 0.000 0.424 81 E N 0.992 121.212 120.200 0.032 0.000 2.058 81 E HA -0.196 4.163 4.350 0.015 0.000 0.194 81 E C 1.440 178.056 176.600 0.026 0.000 0.997 81 E CA 1.245 57.666 56.400 0.035 0.000 0.801 81 E CB 0.075 29.797 29.700 0.038 0.000 0.746 81 E HN 0.300 nan 8.360 nan 0.000 0.450 82 K N 0.161 120.575 120.400 0.023 0.000 2.057 82 K HA -0.106 4.223 4.320 0.015 0.000 0.207 82 K C 2.281 178.889 176.600 0.013 0.000 1.049 82 K CA 1.406 57.706 56.287 0.020 0.000 0.931 82 K CB -0.141 32.370 32.500 0.018 0.000 0.714 82 K HN 0.237 nan 8.250 nan 0.000 0.440 83 I N 0.853 121.432 120.570 0.016 0.000 2.179 83 I HA -0.373 3.806 4.170 0.015 0.000 0.242 83 I C 2.444 178.538 176.117 -0.038 0.000 1.088 83 I CA 1.072 62.390 61.300 0.030 0.000 1.357 83 I CB -0.389 37.654 38.000 0.072 0.000 1.051 83 I HN 0.262 nan 8.210 nan 0.000 0.409 84 C N 0.136 119.366 119.300 -0.117 0.000 2.429 84 C HA -0.161 4.308 4.460 0.015 0.000 0.277 84 C C 2.957 177.721 174.990 -0.375 0.000 1.262 84 C CA 0.810 59.591 59.018 -0.395 0.000 1.733 84 C CB -1.206 26.372 27.740 -0.270 0.000 2.010 84 C HN 0.438 nan 8.230 nan 0.000 0.483 85 R N 0.940 121.398 120.500 -0.069 0.000 2.073 85 R HA -0.133 4.216 4.340 0.015 0.000 0.234 85 R C 2.278 178.601 176.300 0.039 0.000 1.134 85 R CA 1.763 57.894 56.100 0.053 0.000 0.952 85 R CB -0.415 29.927 30.300 0.070 0.000 0.850 85 R HN 0.502 nan 8.270 nan 0.000 0.433 86 A N -0.324 122.505 122.820 0.015 0.000 1.933 86 A HA -0.132 4.197 4.320 0.015 0.000 0.218 86 A C 2.128 179.740 177.584 0.048 0.000 1.175 86 A CA 2.002 54.065 52.037 0.042 0.000 0.628 86 A CB -0.720 18.308 19.000 0.048 0.000 0.814 86 A HN 0.434 nan 8.150 nan 0.000 0.444 87 T N -0.534 114.007 114.554 -0.022 0.000 2.812 87 T HA -0.046 4.313 4.350 0.015 0.000 0.264 87 T C 1.486 176.178 174.700 -0.012 0.000 1.042 87 T CA 1.390 63.466 62.100 -0.040 0.000 1.140 87 T CB -0.364 68.395 68.868 -0.181 0.000 0.870 87 T HN 0.386 nan 8.240 nan 0.000 0.445 88 F N 1.702 121.667 119.950 0.025 0.000 2.206 88 F HA 0.151 4.687 4.527 0.016 0.000 0.298 88 F C 2.245 178.054 175.800 0.016 0.000 1.090 88 F CA 0.229 58.232 58.000 0.006 0.000 1.323 88 F CB -0.625 38.378 39.000 0.006 0.000 1.028 88 F HN 0.082 nan 8.300 nan 0.000 0.492 89 K N 0.064 120.583 120.400 0.200 0.000 2.103 89 K HA -0.115 4.214 4.320 0.015 0.000 0.207 89 K C 2.134 178.794 176.600 0.101 0.000 1.048 89 K CA 1.272 57.633 56.287 0.125 0.000 0.930 89 K CB -0.443 32.113 32.500 0.093 0.000 0.716 89 K HN 0.197 nan 8.250 nan 0.000 0.444 90 A N 0.098 122.979 122.820 0.102 0.000 2.168 90 A HA 0.075 4.405 4.320 0.015 0.000 0.215 90 A C 1.465 179.102 177.584 0.088 0.000 1.152 90 A CA 1.282 53.374 52.037 0.091 0.000 0.716 90 A CB -0.251 18.809 19.000 0.099 0.000 0.794 90 A HN 0.474 nan 8.150 nan 0.000 0.465 91 G N -2.615 106.247 108.800 0.103 0.000 2.192 91 G HA2 0.185 4.154 3.960 0.015 0.000 0.193 91 G HA3 0.185 4.154 3.960 0.015 0.000 0.193 91 G C 0.387 175.340 174.900 0.089 0.000 0.999 91 G CA 0.050 45.203 45.100 0.088 0.000 0.659 91 G HN 1.510 nan 8.290 nan 0.000 0.503 92 A N 0.546 123.431 122.820 0.108 0.000 2.540 92 A HA 0.475 4.804 4.320 0.015 0.000 0.239 92 A C 1.227 178.904 177.584 0.154 0.000 1.061 92 A CA 1.018 53.104 52.037 0.083 0.000 0.758 92 A CB 0.242 19.241 19.000 -0.002 0.000 0.991 92 A HN 0.260 nan 8.150 nan 0.000 0.502 93 D N 0.853 121.291 120.400 0.063 0.000 2.194 93 D HA 0.224 4.873 4.640 0.015 0.000 0.204 93 D C 0.744 177.084 176.300 0.067 0.000 0.964 93 D CA 1.778 55.793 54.000 0.024 0.000 0.846 93 D CB 0.230 41.033 40.800 0.005 0.000 0.962 93 D HN 0.713 nan 8.370 nan 0.000 0.490 94 A N 0.116 123.028 122.820 0.153 0.000 2.587 94 A HA 0.674 5.003 4.320 0.015 0.000 0.293 94 A C -1.510 176.174 177.584 0.167 0.000 1.087 94 A CA -0.588 51.602 52.037 0.255 0.000 0.692 94 A CB 1.975 21.155 19.000 0.301 0.000 1.291 94 A HN 0.078 nan 8.150 nan 0.000 0.407 95 I N 0.718 121.409 120.570 0.201 0.000 2.686 95 I HA 0.590 4.769 4.170 0.015 0.000 0.295 95 I C -1.451 174.687 176.117 0.035 0.000 1.114 95 I CA -1.096 60.174 61.300 -0.051 0.000 1.038 95 I CB 1.641 39.530 38.000 -0.185 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.507 128.029 120.570 -0.080 0.000 2.353 96 I HA 0.378 4.557 4.170 0.015 0.000 0.293 96 I C -0.456 175.657 176.117 -0.007 0.000 0.992 96 I CA -0.689 60.603 61.300 -0.013 0.000 1.268 96 I CB 1.555 39.495 38.000 -0.100 0.000 1.387 96 I HN 0.316 nan 8.210 nan 0.000 0.478 97 V N 3.174 123.106 119.914 0.030 0.000 2.680 97 V HA 0.498 4.627 4.120 0.015 0.000 0.309 97 V C -0.136 175.991 176.094 0.054 0.000 1.052 97 V CA -0.752 61.580 62.300 0.053 0.000 0.908 97 V CB 1.610 33.480 31.823 0.078 0.000 1.001 97 V HN 0.557 nan 8.190 nan 0.000 0.431 98 H N 2.890 122.026 119.070 0.110 0.000 2.707 98 H HA 0.342 4.909 4.556 0.018 0.000 0.359 98 H C 1.166 176.575 175.328 0.135 0.000 1.113 98 H CA 1.070 57.197 56.048 0.132 0.000 1.422 98 H CB 2.039 31.885 29.762 0.140 0.000 1.443 98 H HN 1.032 nan 8.280 nan 0.000 0.591 99 G N 2.407 111.403 108.800 0.325 0.000 2.796 99 G HA2 -0.151 3.819 3.960 0.015 0.000 0.210 99 G HA3 -0.151 3.819 3.960 0.015 0.000 0.210 99 G C 1.391 176.418 174.900 0.211 0.000 1.146 99 G CA -0.240 44.993 45.100 0.221 0.000 0.779 99 G HN 0.535 nan 8.290 nan 0.000 0.535 100 F N 2.269 122.290 119.950 0.118 0.000 2.202 100 F HA 0.032 4.567 4.527 0.013 0.000 0.301 100 F C -0.116 175.694 175.800 0.016 0.000 1.082 100 F CA 0.942 58.969 58.000 0.044 0.000 1.313 100 F CB -0.274 38.717 39.000 -0.015 0.000 1.024 100 F HN 0.122 nan 8.300 nan 0.000 0.495 101 P HA 0.209 nan 4.420 nan 0.000 0.245 101 P C 0.008 177.322 177.300 0.023 0.000 1.212 101 P CA 1.032 64.182 63.100 0.085 0.000 0.774 101 P CB -0.035 31.725 31.700 0.100 0.000 0.999 102 G N -0.776 108.031 108.800 0.011 0.000 2.592 102 G HA2 0.028 3.997 3.960 0.015 0.000 0.684 102 G HA3 0.028 3.997 3.960 0.015 0.000 0.684 102 G C 0.764 175.674 174.900 0.017 0.000 1.291 102 G CA -0.451 44.642 45.100 -0.013 0.000 0.891 102 G HN 0.098 nan 8.290 nan 0.000 0.544 103 A N -0.478 122.347 122.820 0.008 0.000 1.930 103 A HA 0.100 4.429 4.320 0.015 0.000 0.217 103 A C 2.157 179.754 177.584 0.022 0.000 1.175 103 A CA 2.581 54.629 52.037 0.019 0.000 0.627 103 A CB -0.583 18.424 19.000 0.013 0.000 0.815 103 A HN 1.427 nan 8.150 nan 0.000 0.443 104 D N -0.182 120.229 120.400 0.018 0.000 2.144 104 D HA -0.093 4.556 4.640 0.015 0.000 0.200 104 D C 1.802 178.119 176.300 0.029 0.000 0.978 104 D CA 1.688 55.700 54.000 0.020 0.000 0.833 104 D CB -0.905 39.904 40.800 0.015 0.000 0.961 104 D HN 0.282 nan 8.370 nan 0.000 0.470 105 S N -0.315 115.406 115.700 0.035 0.000 2.383 105 S HA -0.056 4.423 4.470 0.015 0.000 0.227 105 S C 2.202 176.836 174.600 0.055 0.000 1.026 105 S CA 0.762 58.990 58.200 0.047 0.000 0.981 105 S CB -0.169 63.066 63.200 0.058 0.000 0.818 105 S HN 0.201 nan 8.310 nan 0.000 0.472 106 V N 1.588 121.535 119.914 0.054 0.000 2.379 106 V HA -0.084 4.045 4.120 0.015 0.000 0.245 106 V C 2.439 178.558 176.094 0.042 0.000 1.044 106 V CA 1.567 63.898 62.300 0.052 0.000 1.036 106 V CB -0.538 31.315 31.823 0.049 0.000 0.664 106 V HN 0.369 nan 8.190 nan 0.000 0.453 107 R N 0.263 120.784 120.500 0.035 0.000 2.115 107 R HA -0.128 4.222 4.340 0.015 0.000 0.230 107 R C 2.296 178.618 176.300 0.038 0.000 1.111 107 R CA 1.416 57.535 56.100 0.031 0.000 0.976 107 R CB -0.386 29.929 30.300 0.024 0.000 0.870 107 R HN 0.489 nan 8.270 nan 0.000 0.445 108 A N 0.331 123.176 122.820 0.041 0.000 1.940 108 A HA -0.208 4.122 4.320 0.015 0.000 0.219 108 A C 2.391 180.011 177.584 0.061 0.000 1.176 108 A CA 1.710 53.774 52.037 0.045 0.000 0.631 108 A CB -0.826 18.199 19.000 0.042 0.000 0.814 108 A HN 0.585 nan 8.150 nan 0.000 0.446 109 C N -0.906 118.433 119.300 0.065 0.000 2.466 109 C HA 0.043 4.512 4.460 0.015 0.000 0.278 109 C C 2.575 177.636 174.990 0.118 0.000 1.288 109 C CA 0.739 59.812 59.018 0.090 0.000 1.722 109 C CB -1.484 26.303 27.740 0.079 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.460 122.727 121.223 0.074 0.000 2.079 110 L HA -0.160 4.189 4.340 0.015 0.000 0.210 110 L C 2.333 179.235 176.870 0.053 0.000 1.081 110 L CA 1.287 56.158 54.840 0.052 0.000 0.752 110 L CB -0.752 41.319 42.059 0.021 0.000 0.896 110 L HN 0.432 nan 8.230 nan 0.000 0.433 111 N N -0.129 118.605 118.700 0.056 0.000 2.084 111 N HA -0.138 4.611 4.740 0.015 0.000 0.190 111 N C 1.898 177.448 175.510 0.068 0.000 1.030 111 N CA 1.321 54.400 53.050 0.049 0.000 0.849 111 N CB -0.541 37.973 38.487 0.044 0.000 1.012 111 N HN 0.110 nan 8.380 nan 0.000 0.423 112 V N 1.606 121.588 119.914 0.114 0.000 2.427 112 V HA -0.143 3.986 4.120 0.015 0.000 0.248 112 V C 2.422 178.624 176.094 0.178 0.000 1.051 112 V CA 1.642 64.043 62.300 0.169 0.000 1.048 112 V CB -1.044 30.915 31.823 0.227 0.000 0.666 112 V HN 0.282 nan 8.190 nan 0.000 0.456 113 A N 0.028 122.964 122.820 0.194 0.000 1.940 113 A HA -0.277 4.053 4.320 0.015 0.000 0.219 113 A C 2.205 179.731 177.584 -0.096 0.000 1.176 113 A CA 2.166 54.187 52.037 -0.027 0.000 0.631 113 A CB -0.457 18.562 19.000 0.031 0.000 0.814 113 A HN 0.574 nan 8.150 nan 0.000 0.446 114 E N 0.180 120.364 120.200 -0.027 0.000 2.047 114 E HA -0.157 4.202 4.350 0.015 0.000 0.191 114 E C 1.892 178.470 176.600 -0.037 0.000 0.987 114 E CA 1.617 57.995 56.400 -0.037 0.000 0.799 114 E CB -0.251 29.441 29.700 -0.013 0.000 0.752 114 E HN 0.705 nan 8.360 nan 0.000 0.449 115 E N -0.613 119.581 120.200 -0.011 0.000 2.118 115 E HA -0.158 4.201 4.350 0.015 0.000 0.195 115 E C 1.686 178.270 176.600 -0.027 0.000 0.992 115 E CA 1.384 57.781 56.400 -0.004 0.000 0.804 115 E CB -0.066 29.650 29.700 0.027 0.000 0.741 115 E HN 0.388 nan 8.360 nan 0.000 0.458 116 M N -1.065 118.498 119.600 -0.062 0.000 2.333 116 M HA 0.202 4.691 4.480 0.015 0.000 0.257 116 M C 0.732 176.926 176.300 -0.178 0.000 1.078 116 M CA 0.272 55.510 55.300 -0.102 0.000 1.005 116 M CB 1.260 33.807 32.600 -0.088 0.000 1.444 116 M HN 0.158 nan 8.290 nan 0.000 0.496 117 G N 2.587 111.281 108.800 -0.178 0.000 2.314 117 G HA2 -0.207 3.762 3.960 0.015 0.000 0.292 117 G HA3 -0.207 3.762 3.960 0.015 0.000 0.292 117 G C -0.164 174.575 174.900 -0.268 0.000 1.059 117 G CA 0.023 45.016 45.100 -0.178 0.000 0.982 117 G HN 0.335 nan 8.290 nan 0.000 0.505 118 R N -0.738 119.506 120.500 -0.427 0.000 3.029 118 R HA 0.757 5.106 4.340 0.015 0.000 0.239 118 R C -0.140 175.946 176.300 -0.356 0.000 1.351 118 R CA -0.845 54.912 56.100 -0.572 0.000 1.052 118 R CB 0.709 30.139 30.300 -1.450 0.000 1.354 118 R HN 0.299 nan 8.270 nan 0.000 0.499 119 E N 0.613 120.686 120.200 -0.212 0.000 2.227 119 E HA 0.440 4.799 4.350 0.015 0.000 0.268 119 E C -0.856 175.819 176.600 0.125 0.000 0.907 119 E CA -0.913 55.457 56.400 -0.050 0.000 0.786 119 E CB 2.696 32.381 29.700 -0.026 0.000 1.191 119 E HN 0.112 nan 8.360 nan 0.000 0.411 120 V N 2.924 122.861 119.914 0.038 0.000 2.495 120 V HA 0.388 4.517 4.120 0.015 0.000 0.298 120 V C -0.798 175.266 176.094 -0.050 0.000 1.031 120 V CA -0.669 61.687 62.300 0.094 0.000 0.871 120 V CB 0.822 32.679 31.823 0.056 0.000 0.988 120 V HN 0.475 nan 8.190 nan 0.000 0.432 121 F N 4.618 124.545 119.950 -0.039 0.000 2.427 121 F HA 0.561 5.097 4.527 0.015 0.000 0.346 121 F C -0.094 175.649 175.800 -0.095 0.000 1.120 121 F CA -0.670 57.287 58.000 -0.072 0.000 1.033 121 F CB 1.698 40.687 39.000 -0.018 0.000 1.126 121 F HN 0.298 nan 8.300 nan 0.000 0.462 122 L N 5.474 126.661 121.223 -0.060 0.000 2.265 122 L HA 0.453 4.802 4.340 0.015 0.000 0.288 122 L C -0.904 176.033 176.870 0.112 0.000 1.058 122 L CA -0.588 54.246 54.840 -0.011 0.000 0.809 122 L CB 0.715 42.703 42.059 -0.118 0.000 1.179 122 L HN 0.523 nan 8.230 nan 0.000 0.429 123 L N 5.015 126.298 121.223 0.100 0.000 2.325 123 L HA 0.316 4.665 4.340 0.015 0.000 0.284 123 L C 1.236 178.207 176.870 0.168 0.000 1.089 123 L CA 0.763 55.662 54.840 0.098 0.000 0.836 123 L CB 0.829 42.855 42.059 -0.056 0.000 1.184 123 L HN 0.911 nan 8.230 nan 0.000 0.444 124 T N 0.868 115.536 114.554 0.190 0.000 3.044 124 T HA 0.206 4.565 4.350 0.015 0.000 0.255 124 T C 0.559 175.364 174.700 0.175 0.000 1.073 124 T CA 0.311 62.528 62.100 0.194 0.000 1.125 124 T CB 0.082 69.057 68.868 0.177 0.000 0.908 124 T HN 0.598 nan 8.240 nan 0.000 0.480 125 E N -0.532 119.758 120.200 0.151 0.000 2.380 125 E HA 0.555 4.914 4.350 0.015 0.000 0.281 125 E C -1.746 174.930 176.600 0.127 0.000 0.999 125 E CA -0.772 55.707 56.400 0.131 0.000 0.800 125 E CB 1.888 31.638 29.700 0.083 0.000 1.228 125 E HN 0.249 nan 8.360 nan 0.000 0.436 126 M N 1.107 120.788 119.600 0.135 0.000 2.716 126 M HA 0.371 4.860 4.480 0.015 0.000 0.307 126 M C 0.324 176.676 176.300 0.088 0.000 1.223 126 M CA -0.666 54.735 55.300 0.169 0.000 0.871 126 M CB 2.115 34.916 32.600 0.335 0.000 1.739 126 M HN 0.579 nan 8.290 nan 0.000 0.475 127 S N -2.112 113.662 115.700 0.124 0.000 2.666 127 S HA 0.137 4.616 4.470 0.015 0.000 0.239 127 S C 0.292 174.906 174.600 0.024 0.000 1.031 127 S CA -0.627 57.597 58.200 0.039 0.000 1.015 127 S CB -0.386 62.845 63.200 0.051 0.000 0.981 127 S HN 0.789 nan 8.310 nan 0.000 0.547 128 H N 1.240 120.321 119.070 0.018 0.000 2.679 128 H HA 0.368 4.932 4.556 0.013 0.000 0.369 128 H C -2.195 173.135 175.328 0.003 0.000 1.178 128 H CA -1.270 54.786 56.048 0.013 0.000 1.419 128 H CB -0.375 29.399 29.762 0.020 0.000 1.458 128 H HN -0.104 nan 8.280 nan 0.000 0.605 129 P HA -0.144 nan 4.420 nan 0.000 0.215 129 P C 1.729 178.927 177.300 -0.171 0.000 1.163 129 P CA 2.389 65.442 63.100 -0.078 0.000 0.894 129 P CB -0.476 31.220 31.700 -0.007 0.000 0.791 130 G N -0.617 108.095 108.800 -0.146 0.000 2.586 130 G HA2 -0.137 3.833 3.960 0.015 0.000 0.215 130 G HA3 -0.137 3.833 3.960 0.015 0.000 0.215 130 G C 1.526 176.265 174.900 -0.268 0.000 1.128 130 G CA 0.636 45.651 45.100 -0.142 0.000 0.774 130 G HN 0.363 nan 8.290 nan 0.000 0.543 131 A N 0.665 123.159 122.820 -0.544 0.000 2.070 131 A HA -0.038 4.291 4.320 0.015 0.000 0.220 131 A C 2.023 179.484 177.584 -0.205 0.000 1.159 131 A CA 1.782 53.585 52.037 -0.391 0.000 0.656 131 A CB -0.302 18.430 19.000 -0.447 0.000 0.800 131 A HN 0.495 nan 8.150 nan 0.000 0.453 132 E N -0.589 119.489 120.200 -0.203 0.000 2.268 132 E HA -0.148 4.211 4.350 0.015 0.000 0.195 132 E C 1.870 178.340 176.600 -0.216 0.000 0.995 132 E CA 0.949 57.253 56.400 -0.159 0.000 0.836 132 E CB -0.195 29.424 29.700 -0.136 0.000 0.763 132 E HN 0.712 nan 8.360 nan 0.000 0.491 133 M N -1.027 118.372 119.600 -0.335 0.000 2.099 133 M HA -0.079 4.411 4.480 0.015 0.000 0.262 133 M C 1.009 176.795 176.300 -0.856 0.000 1.067 133 M CA 1.651 56.539 55.300 -0.687 0.000 1.124 133 M CB 0.049 32.109 32.600 -0.900 0.000 1.353 133 M HN 0.187 nan 8.290 nan 0.000 0.410 134 F N -2.280 117.649 119.950 -0.034 0.000 2.671 134 F HA 0.246 4.774 4.527 0.001 0.000 0.303 134 F C 1.807 177.660 175.800 0.089 0.000 0.935 134 F CA -0.350 57.664 58.000 0.023 0.000 1.136 134 F CB 0.117 39.070 39.000 -0.078 0.000 0.929 134 F HN -0.140 nan 8.300 nan 0.000 0.659 135 I N 0.635 121.290 120.570 0.142 0.000 2.233 135 I HA -0.248 3.931 4.170 0.015 0.000 0.243 135 I C 2.596 178.808 176.117 0.159 0.000 1.093 135 I CA 1.446 62.841 61.300 0.159 0.000 1.380 135 I CB -0.310 37.734 38.000 0.073 0.000 1.067 135 I HN 0.231 nan 8.210 nan 0.000 0.413 136 Q N 0.963 120.803 119.800 0.068 0.000 2.135 136 Q HA -0.203 4.147 4.340 0.015 0.000 0.204 136 Q C 2.122 178.163 176.000 0.068 0.000 0.981 136 Q CA 1.947 57.777 55.803 0.045 0.000 0.856 136 Q CB -0.280 28.452 28.738 -0.010 0.000 0.902 136 Q HN 0.571 nan 8.270 nan 0.000 0.425 137 G N -0.419 108.434 108.800 0.088 0.000 2.471 137 G HA2 -0.080 3.889 3.960 0.015 0.000 0.219 137 G HA3 -0.080 3.889 3.960 0.015 0.000 0.219 137 G C 1.185 176.150 174.900 0.109 0.000 1.125 137 G CA 0.650 45.803 45.100 0.087 0.000 0.775 137 G HN 0.453 nan 8.290 nan 0.000 0.548 138 A N 0.229 123.151 122.820 0.171 0.000 2.220 138 A HA 0.678 5.007 4.320 0.015 0.000 0.211 138 A C 2.505 180.164 177.584 0.125 0.000 1.176 138 A CA 1.221 53.350 52.037 0.152 0.000 0.834 138 A CB -0.146 19.010 19.000 0.259 0.000 0.868 138 A HN 0.466 nan 8.150 nan 0.000 0.488 139 A N 0.846 123.741 122.820 0.125 0.000 1.883 139 A HA -0.202 4.127 4.320 0.015 0.000 0.217 139 A C 1.704 179.331 177.584 0.070 0.000 1.186 139 A CA 2.011 54.113 52.037 0.109 0.000 0.624 139 A CB -0.519 18.531 19.000 0.084 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.444 140 D N -0.878 119.547 120.400 0.041 0.000 2.117 140 D HA -0.133 4.517 4.640 0.015 0.000 0.197 140 D C 1.909 178.222 176.300 0.022 0.000 0.987 140 D CA 1.480 55.490 54.000 0.017 0.000 0.829 140 D CB -0.325 40.476 40.800 0.002 0.000 0.961 140 D HN 0.736 nan 8.370 nan 0.000 0.460 141 E N 0.122 120.339 120.200 0.028 0.000 2.106 141 E HA -0.103 4.257 4.350 0.015 0.000 0.192 141 E C 2.190 178.811 176.600 0.035 0.000 0.984 141 E CA 0.450 56.862 56.400 0.020 0.000 0.806 141 E CB -0.027 29.676 29.700 0.005 0.000 0.750 141 E HN 0.223 nan 8.360 nan 0.000 0.458 142 I N 0.905 121.511 120.570 0.059 0.000 2.286 142 I HA -0.255 3.924 4.170 0.015 0.000 0.248 142 I C 2.523 178.714 176.117 0.123 0.000 1.115 142 I CA 0.978 62.334 61.300 0.092 0.000 1.392 142 I CB -0.284 37.800 38.000 0.141 0.000 1.065 142 I HN 0.185 nan 8.210 nan 0.000 0.418 143 A N 0.929 123.813 122.820 0.107 0.000 1.877 143 A HA -0.193 4.136 4.320 0.015 0.000 0.216 143 A C 2.396 180.029 177.584 0.081 0.000 1.186 143 A CA 1.420 53.517 52.037 0.101 0.000 0.620 143 A CB -0.537 18.457 19.000 -0.011 0.000 0.822 143 A HN 0.304 nan 8.150 nan 0.000 0.443 144 R N -1.164 119.361 120.500 0.042 0.000 2.081 144 R HA -0.117 4.233 4.340 0.015 0.000 0.235 144 R C 2.354 178.688 176.300 0.058 0.000 1.131 144 R CA 1.599 57.719 56.100 0.034 0.000 0.960 144 R CB -0.466 29.844 30.300 0.015 0.000 0.856 144 R HN 0.712 nan 8.270 nan 0.000 0.436 145 M N 0.375 120.013 119.600 0.063 0.000 2.108 145 M HA -0.122 4.367 4.480 0.015 0.000 0.261 145 M C 2.070 178.423 176.300 0.089 0.000 1.066 145 M CA 2.227 57.563 55.300 0.060 0.000 1.107 145 M CB -0.396 32.233 32.600 0.048 0.000 1.356 145 M HN 0.245 nan 8.290 nan 0.000 0.406 146 G N -0.272 108.617 108.800 0.149 0.000 2.446 146 G HA2 -0.183 3.787 3.960 0.015 0.000 0.217 146 G HA3 -0.183 3.787 3.960 0.015 0.000 0.217 146 G C 1.344 176.366 174.900 0.204 0.000 1.168 146 G CA 1.063 46.277 45.100 0.191 0.000 0.771 146 G HN 0.404 nan 8.290 nan 0.000 0.551 147 V N 1.310 121.352 119.914 0.212 0.000 2.295 147 V HA -0.143 3.986 4.120 0.015 0.000 0.246 147 V C 2.565 178.712 176.094 0.089 0.000 1.049 147 V CA 2.188 64.580 62.300 0.154 0.000 1.024 147 V CB -0.413 31.454 31.823 0.073 0.000 0.648 147 V HN 0.279 nan 8.190 nan 0.000 0.447 148 D N 0.139 120.578 120.400 0.065 0.000 2.221 148 D HA -0.120 4.529 4.640 0.015 0.000 0.204 148 D C 1.703 178.027 176.300 0.039 0.000 0.982 148 D CA 1.197 55.222 54.000 0.042 0.000 0.857 148 D CB -0.141 40.678 40.800 0.032 0.000 0.934 148 D HN 0.383 nan 8.370 nan 0.000 0.475 149 L N -0.879 120.372 121.223 0.048 0.000 2.611 149 L HA 0.243 4.592 4.340 0.015 0.000 0.229 149 L C 1.438 178.325 176.870 0.028 0.000 1.137 149 L CA 0.168 55.028 54.840 0.033 0.000 0.901 149 L CB -0.062 42.014 42.059 0.028 0.000 1.098 149 L HN 0.041 nan 8.230 nan 0.000 0.456 150 G N 0.434 109.260 108.800 0.044 0.000 2.155 150 G HA2 -0.273 3.696 3.960 0.015 0.000 0.257 150 G HA3 -0.273 3.696 3.960 0.015 0.000 0.257 150 G C 0.393 175.302 174.900 0.015 0.000 0.983 150 G CA 0.179 45.300 45.100 0.035 0.000 0.676 150 G HN 0.145 nan 8.290 nan 0.000 0.528 151 V N 0.531 120.447 119.914 0.002 0.000 2.644 151 V HA 0.124 4.253 4.120 0.015 0.000 0.305 151 V C 1.503 177.544 176.094 -0.089 0.000 1.053 151 V CA 1.010 63.235 62.300 -0.125 0.000 1.186 151 V CB 1.261 32.920 31.823 -0.273 0.000 0.895 151 V HN 0.276 nan 8.190 nan 0.000 0.490 152 K N 2.299 122.600 120.400 -0.165 0.000 2.367 152 K HA 0.240 4.569 4.320 0.015 0.000 0.195 152 K C 0.159 176.718 176.600 -0.067 0.000 1.060 152 K CA 0.245 56.513 56.287 -0.032 0.000 1.022 152 K CB 0.306 32.777 32.500 -0.048 0.000 0.894 152 K HN 0.617 nan 8.250 nan 0.000 0.540 153 N N 0.505 118.945 118.700 -0.435 0.000 2.342 153 N HA 0.279 5.028 4.740 0.015 0.000 0.293 153 N C -1.073 174.065 175.510 -0.620 0.000 1.026 153 N CA -0.350 52.375 53.050 -0.543 0.000 0.857 153 N CB 1.447 39.118 38.487 -1.360 0.000 1.256 153 N HN -0.138 nan 8.380 nan 0.000 0.484 154 Y N -0.499 119.814 120.300 0.022 0.000 2.553 154 Y HA 0.491 5.049 4.550 0.014 0.000 0.347 154 Y C -0.184 175.862 175.900 0.245 0.000 1.019 154 Y CA -0.941 57.238 58.100 0.132 0.000 1.032 154 Y CB 1.840 40.337 38.460 0.061 0.000 1.284 154 Y HN 0.085 nan 8.280 nan 0.000 0.466 155 V N 1.811 121.931 119.914 0.344 0.000 2.487 155 V HA 0.890 5.019 4.120 0.015 0.000 0.298 155 V C -0.004 176.185 176.094 0.158 0.000 1.028 155 V CA -0.572 61.856 62.300 0.214 0.000 0.860 155 V CB 1.410 33.313 31.823 0.134 0.000 0.991 155 V HN 0.932 nan 8.190 nan 0.000 0.427 156 G N 4.700 113.563 108.800 0.106 0.000 2.605 156 G HA2 0.814 4.783 3.960 0.015 0.000 0.296 156 G HA3 0.814 4.783 3.960 0.015 0.000 0.296 156 G C -3.274 171.656 174.900 0.050 0.000 1.304 156 G CA -1.729 43.414 45.100 0.073 0.000 0.941 156 G HN 0.511 nan 8.290 nan 0.000 0.475 157 P HA 0.221 nan 4.420 nan 0.000 0.274 157 P C 0.490 177.805 177.300 0.024 0.000 1.246 157 P CA -0.314 62.807 63.100 0.036 0.000 0.795 157 P CB 1.366 33.086 31.700 0.033 0.000 1.006 158 S N -2.931 112.785 115.700 0.026 0.000 2.846 158 S HA 0.038 4.517 4.470 0.015 0.000 0.249 158 S C 1.144 175.758 174.600 0.023 0.000 1.028 158 S CA 0.312 58.529 58.200 0.028 0.000 1.043 158 S CB -1.249 61.972 63.200 0.035 0.000 0.990 158 S HN 0.475 nan 8.310 nan 0.000 0.564 159 T N 0.014 114.578 114.554 0.017 0.000 3.055 159 T HA 0.228 4.587 4.350 0.015 0.000 0.265 159 T C 0.750 175.452 174.700 0.004 0.000 1.111 159 T CA 0.065 62.173 62.100 0.012 0.000 1.118 159 T CB -0.287 68.588 68.868 0.012 0.000 0.909 159 T HN 0.359 nan 8.240 nan 0.000 0.501 160 R N 1.290 121.787 120.500 -0.005 0.000 2.415 160 R HA 0.316 4.666 4.340 0.015 0.000 0.292 160 R C -2.371 173.906 176.300 -0.038 0.000 1.295 160 R CA -2.010 54.079 56.100 -0.020 0.000 1.137 160 R CB 1.693 31.974 30.300 -0.031 0.000 1.135 160 R HN 0.112 nan 8.270 nan 0.000 0.560 161 P HA -0.292 nan 4.420 nan 0.000 0.216 161 P C 1.239 178.420 177.300 -0.199 0.000 1.157 161 P CA 1.362 64.456 63.100 -0.010 0.000 0.880 161 P CB 0.300 32.060 31.700 0.100 0.000 0.791 162 E N -0.331 119.781 120.200 -0.147 0.000 2.204 162 E HA -0.207 4.152 4.350 0.015 0.000 0.195 162 E C 1.819 178.272 176.600 -0.245 0.000 0.990 162 E CA 1.140 57.416 56.400 -0.208 0.000 0.821 162 E CB -0.751 28.890 29.700 -0.099 0.000 0.750 162 E HN 0.152 nan 8.360 nan 0.000 0.477 163 R N 0.268 120.660 120.500 -0.179 0.000 2.092 163 R HA 0.006 4.355 4.340 0.015 0.000 0.231 163 R C 2.373 178.548 176.300 -0.209 0.000 1.119 163 R CA 0.513 56.523 56.100 -0.150 0.000 0.970 163 R CB -0.872 29.377 30.300 -0.085 0.000 0.864 163 R HN 0.232 nan 8.270 nan 0.000 0.440 164 L N 1.092 122.145 121.223 -0.284 0.000 2.046 164 L HA -0.147 4.202 4.340 0.015 0.000 0.208 164 L C 2.403 178.949 176.870 -0.539 0.000 1.077 164 L CA 2.066 56.711 54.840 -0.325 0.000 0.747 164 L CB -0.970 40.944 42.059 -0.241 0.000 0.896 164 L HN 0.233 nan 8.230 nan 0.000 0.432 165 S N -1.175 113.944 115.700 -0.968 0.000 2.383 165 S HA -0.227 4.252 4.470 0.015 0.000 0.227 165 S C 2.185 176.600 174.600 -0.309 0.000 1.026 165 S CA 0.892 58.614 58.200 -0.798 0.000 0.981 165 S CB -0.382 62.323 63.200 -0.825 0.000 0.818 165 S HN 0.347 nan 8.310 nan 0.000 0.472 166 R N 1.527 121.873 120.500 -0.257 0.000 2.073 166 R HA 0.155 4.504 4.340 0.015 0.000 0.234 166 R C 2.305 178.526 176.300 -0.131 0.000 1.134 166 R CA 1.637 57.648 56.100 -0.148 0.000 0.952 166 R CB -1.210 29.019 30.300 -0.118 0.000 0.850 166 R HN 0.519 nan 8.270 nan 0.000 0.433 167 L N 0.234 121.369 121.223 -0.146 0.000 2.017 167 L HA -0.181 4.168 4.340 0.015 0.000 0.208 167 L C 2.443 179.220 176.870 -0.154 0.000 1.073 167 L CA 1.979 56.738 54.840 -0.136 0.000 0.745 167 L CB -0.385 41.606 42.059 -0.113 0.000 0.894 167 L HN 0.235 nan 8.230 nan 0.000 0.432 168 R N 0.551 120.976 120.500 -0.125 0.000 2.096 168 R HA -0.242 4.107 4.340 0.015 0.000 0.235 168 R C 2.085 178.347 176.300 -0.064 0.000 1.127 168 R CA 1.968 58.027 56.100 -0.069 0.000 0.968 168 R CB -0.533 29.792 30.300 0.042 0.000 0.861 168 R HN 0.476 nan 8.270 nan 0.000 0.440 169 E N -0.236 119.924 120.200 -0.067 0.000 2.077 169 E HA -0.179 4.180 4.350 0.015 0.000 0.193 169 E C 1.821 178.384 176.600 -0.063 0.000 0.989 169 E CA 1.643 58.013 56.400 -0.049 0.000 0.800 169 E CB -0.106 29.564 29.700 -0.049 0.000 0.746 169 E HN 0.479 nan 8.360 nan 0.000 0.452 170 I N 1.243 121.757 120.570 -0.092 0.000 2.333 170 I HA -0.197 3.982 4.170 0.015 0.000 0.246 170 I C 2.507 178.545 176.117 -0.131 0.000 1.106 170 I CA 0.790 62.032 61.300 -0.097 0.000 1.411 170 I CB -0.202 37.736 38.000 -0.102 0.000 1.082 170 I HN 0.267 nan 8.210 nan 0.000 0.420 171 I N -1.202 119.239 120.570 -0.216 0.000 3.059 171 I HA 0.347 4.526 4.170 0.015 0.000 0.270 171 I C 1.057 177.096 176.117 -0.129 0.000 1.238 171 I CA 0.369 61.492 61.300 -0.295 0.000 1.478 171 I CB -0.699 36.891 38.000 -0.684 0.000 1.097 171 I HN 0.226 nan 8.210 nan 0.000 0.455 172 G N 1.584 110.335 108.800 -0.081 0.000 2.712 172 G HA2 -0.189 3.780 3.960 0.015 0.000 0.683 172 G HA3 -0.189 3.780 3.960 0.015 0.000 0.683 172 G C -0.025 174.871 174.900 -0.007 0.000 1.320 172 G CA -0.098 44.986 45.100 -0.027 0.000 0.847 172 G HN 0.239 nan 8.290 nan 0.000 0.553 173 Q N -0.429 119.379 119.800 0.014 0.000 2.378 173 Q HA 0.015 4.364 4.340 0.015 0.000 0.205 173 Q C 1.755 177.781 176.000 0.044 0.000 0.954 173 Q CA 1.453 57.273 55.803 0.029 0.000 0.901 173 Q CB 0.071 28.826 28.738 0.028 0.000 0.981 173 Q HN 0.636 nan 8.270 nan 0.000 0.483 174 D N 0.413 120.840 120.400 0.044 0.000 2.234 174 D HA 0.003 4.652 4.640 0.015 0.000 0.205 174 D C 0.342 176.700 176.300 0.097 0.000 0.962 174 D CA 0.349 54.386 54.000 0.061 0.000 0.855 174 D CB 0.211 41.040 40.800 0.048 0.000 0.951 174 D HN -0.037 nan 8.370 nan 0.000 0.500 175 S N 0.178 115.940 115.700 0.102 0.000 2.579 175 S HA 0.137 4.616 4.470 0.015 0.000 0.275 175 S C -0.098 174.639 174.600 0.227 0.000 1.345 175 S CA -0.511 57.797 58.200 0.179 0.000 1.031 175 S CB 0.611 63.913 63.200 0.170 0.000 0.892 175 S HN 0.066 nan 8.310 nan 0.000 0.529 176 F N 2.633 122.646 119.950 0.105 0.000 2.411 176 F HA 0.582 5.118 4.527 0.015 0.000 0.350 176 F C -0.596 175.310 175.800 0.176 0.000 1.114 176 F CA -0.978 57.076 58.000 0.091 0.000 1.135 176 F CB 0.647 39.652 39.000 0.008 0.000 1.120 176 F HN 0.316 nan 8.300 nan 0.000 0.495 177 L N 8.764 129.777 121.223 -0.350 0.000 2.381 177 L HA 0.629 4.978 4.340 0.015 0.000 0.274 177 L C -1.132 175.566 176.870 -0.286 0.000 0.988 177 L CA -0.743 54.011 54.840 -0.143 0.000 0.824 177 L CB 1.435 43.468 42.059 -0.044 0.000 1.263 177 L HN 0.569 nan 8.230 nan 0.000 0.410 178 I N 1.323 121.858 120.570 -0.059 0.000 2.693 178 I HA 0.923 5.102 4.170 0.015 0.000 0.303 178 I C -0.606 175.517 176.117 0.010 0.000 1.025 178 I CA -0.471 60.797 61.300 -0.054 0.000 1.086 178 I CB 2.156 40.161 38.000 0.009 0.000 1.268 178 I HN 0.661 nan 8.210 nan 0.000 0.440 179 S N 4.145 119.843 115.700 -0.002 0.000 2.547 179 S HA 0.637 5.117 4.470 0.015 0.000 0.270 179 S C -2.934 171.673 174.600 0.011 0.000 1.150 179 S CA -0.976 57.234 58.200 0.016 0.000 0.850 179 S CB 2.081 65.297 63.200 0.028 0.000 1.118 179 S HN 0.545 nan 8.310 nan 0.000 0.461 180 P HA 0.379 nan 4.420 nan 0.000 0.269 180 P C -0.198 177.110 177.300 0.012 0.000 1.211 180 P CA 0.183 63.291 63.100 0.012 0.000 0.781 180 P CB 0.394 32.105 31.700 0.018 0.000 0.877 190 G N 0.543 109.338 108.800 -0.010 0.000 2.459 190 G HA2 -0.228 3.741 3.960 0.015 0.000 0.217 190 G HA3 -0.228 3.741 3.960 0.015 0.000 0.217 190 G C 1.347 176.229 174.900 -0.030 0.000 1.183 190 G CA 1.139 46.227 45.100 -0.021 0.000 0.776 190 G HN 0.327 nan 8.290 nan 0.000 0.552 191 E N -0.016 120.181 120.200 -0.005 0.000 2.216 191 E HA -0.039 4.320 4.350 0.015 0.000 0.192 191 E C 2.765 179.395 176.600 0.050 0.000 0.988 191 E CA 0.792 57.197 56.400 0.010 0.000 0.834 191 E CB -0.166 29.573 29.700 0.064 0.000 0.772 191 E HN 0.316 nan 8.360 nan 0.000 0.479 192 T N 1.677 116.266 114.554 0.059 0.000 2.720 192 T HA -0.098 4.262 4.350 0.015 0.000 0.268 192 T C 1.874 176.604 174.700 0.051 0.000 1.037 192 T CA 0.814 62.969 62.100 0.092 0.000 1.144 192 T CB -0.084 68.815 68.868 0.051 0.000 0.864 192 T HN 0.123 nan 8.240 nan 0.000 0.444 193 L N 0.459 121.670 121.223 -0.021 0.000 2.599 193 L HA 0.142 4.491 4.340 0.015 0.000 0.230 193 L C 2.502 179.287 176.870 -0.141 0.000 1.141 193 L CA 0.327 55.134 54.840 -0.055 0.000 0.877 193 L CB -0.317 41.718 42.059 -0.040 0.000 1.009 193 L HN 0.144 nan 8.230 nan 0.000 0.447 194 R N -0.467 119.864 120.500 -0.282 0.000 2.115 194 R HA -0.074 4.275 4.340 0.015 0.000 0.230 194 R C 1.532 177.445 176.300 -0.644 0.000 1.111 194 R CA 1.432 57.193 56.100 -0.565 0.000 0.976 194 R CB -0.040 29.701 30.300 -0.932 0.000 0.870 194 R HN 0.323 nan 8.270 nan 0.000 0.445 195 F N -0.434 119.500 119.950 -0.027 0.000 2.537 195 F HA 0.337 4.874 4.527 0.016 0.000 0.277 195 F C 1.112 176.881 175.800 -0.052 0.000 1.013 195 F CA -0.539 57.440 58.000 -0.035 0.000 1.332 195 F CB -0.050 38.931 39.000 -0.033 0.000 1.108 195 F HN -0.138 nan 8.300 nan 0.000 0.679 196 A N 0.690 123.579 122.820 0.115 0.000 2.322 196 A HA 0.187 4.516 4.320 0.015 0.000 0.269 196 A C 0.704 178.245 177.584 -0.071 0.000 1.094 196 A CA -0.315 51.721 52.037 -0.002 0.000 0.807 196 A CB 0.119 19.117 19.000 -0.004 0.000 1.047 196 A HN 0.303 nan 8.150 nan 0.000 0.487 197 D N 0.348 120.632 120.400 -0.193 0.000 2.234 197 D HA 0.200 4.849 4.640 0.015 0.000 0.205 197 D C 0.641 176.880 176.300 -0.102 0.000 0.962 197 D CA 1.747 55.640 54.000 -0.177 0.000 0.855 197 D CB 0.253 40.834 40.800 -0.364 0.000 0.951 197 D HN 0.658 nan 8.370 nan 0.000 0.500 198 A N 0.066 122.797 122.820 -0.149 0.000 2.549 198 A HA 0.658 4.987 4.320 0.015 0.000 0.297 198 A C -1.303 176.266 177.584 -0.025 0.000 1.061 198 A CA -0.522 51.499 52.037 -0.025 0.000 0.690 198 A CB 1.920 20.964 19.000 0.073 0.000 1.287 198 A HN 0.044 nan 8.150 nan 0.000 0.402 199 A N 1.313 124.134 122.820 0.002 0.000 2.312 199 A HA 0.753 5.082 4.320 0.015 0.000 0.326 199 A C -0.490 177.097 177.584 0.005 0.000 1.172 199 A CA -0.410 51.628 52.037 0.002 0.000 0.821 199 A CB 0.231 19.233 19.000 0.003 0.000 1.166 199 A HN 0.741 nan 8.150 nan 0.000 0.493 200 I N 2.269 122.839 120.570 -0.000 0.000 2.331 200 I HA 0.418 4.597 4.170 0.015 0.000 0.292 200 I C -0.712 175.406 176.117 0.002 0.000 0.998 200 I CA -0.498 60.801 61.300 -0.002 0.000 1.267 200 I CB 1.603 39.596 38.000 -0.012 0.000 1.386 200 I HN 0.275 nan 8.210 nan 0.000 0.476 201 V N 5.435 125.353 119.914 0.006 0.000 2.588 201 V HA 0.631 4.760 4.120 0.015 0.000 0.304 201 V C 0.470 176.573 176.094 0.015 0.000 1.042 201 V CA -0.283 62.014 62.300 -0.004 0.000 0.877 201 V CB 1.508 33.320 31.823 -0.018 0.000 0.996 201 V HN 0.964 nan 8.190 nan 0.000 0.425 202 G N 2.845 111.636 108.800 -0.015 0.000 2.560 202 G HA2 0.153 4.122 3.960 0.015 0.000 0.212 202 G HA3 0.153 4.122 3.960 0.015 0.000 0.212 202 G C 1.026 175.634 174.900 -0.487 0.000 2.038 202 G CA -0.182 44.928 45.100 0.017 0.000 0.728 202 G HN 0.542 nan 8.290 nan 0.000 0.784 203 R N 1.001 121.051 120.500 -0.750 0.000 2.119 203 R HA -0.149 4.200 4.340 0.015 0.000 0.246 203 R C 2.851 178.814 176.300 -0.561 0.000 1.146 203 R CA 2.030 57.524 56.100 -1.009 0.000 0.962 203 R CB -0.460 29.567 30.300 -0.456 0.000 0.863 203 R HN 0.465 nan 8.270 nan 0.000 0.442 204 S N -0.236 115.279 115.700 -0.309 0.000 2.507 204 S HA -0.043 4.437 4.470 0.015 0.000 0.235 204 S C 1.735 176.239 174.600 -0.160 0.000 0.988 204 S CA 0.793 58.880 58.200 -0.187 0.000 0.944 204 S CB -0.168 62.960 63.200 -0.121 0.000 0.762 204 S HN 0.268 nan 8.310 nan 0.000 0.526 205 I N -0.043 120.416 120.570 -0.185 0.000 2.899 205 I HA 0.086 4.265 4.170 0.015 0.000 0.257 205 I C 2.230 178.322 176.117 -0.042 0.000 1.115 205 I CA 0.443 61.690 61.300 -0.088 0.000 1.451 205 I CB -0.277 37.708 38.000 -0.025 0.000 1.251 205 I HN 0.389 nan 8.210 nan 0.000 0.456 206 Y N 0.625 120.923 120.300 -0.002 0.000 2.561 206 Y HA 0.200 4.759 4.550 0.015 0.000 0.291 206 Y C 1.663 177.567 175.900 0.007 0.000 1.141 206 Y CA 0.627 58.730 58.100 0.006 0.000 1.303 206 Y CB -0.779 37.691 38.460 0.017 0.000 1.015 206 Y HN 0.048 nan 8.280 nan 0.000 0.547 207 L N 0.360 121.543 121.223 -0.067 0.000 2.664 207 L HA 0.468 4.817 4.340 0.015 0.000 0.233 207 L C 1.253 178.114 176.870 -0.015 0.000 1.113 207 L CA -0.147 54.694 54.840 0.001 0.000 0.896 207 L CB -0.175 41.837 42.059 -0.078 0.000 1.163 207 L HN 0.245 nan 8.230 nan 0.000 0.497 208 A N 0.237 123.035 122.820 -0.037 0.000 2.462 208 A HA 0.014 4.343 4.320 0.015 0.000 0.243 208 A C 0.778 178.361 177.584 -0.003 0.000 1.076 208 A CA -0.230 51.790 52.037 -0.029 0.000 0.773 208 A CB 0.213 19.186 19.000 -0.044 0.000 1.010 208 A HN 0.185 nan 8.150 nan 0.000 0.493 209 D N 0.404 120.801 120.400 -0.004 0.000 2.182 209 D HA -0.107 4.542 4.640 0.015 0.000 0.201 209 D C 0.242 176.546 176.300 0.007 0.000 0.986 209 D CA 1.602 55.604 54.000 0.004 0.000 0.847 209 D CB 0.090 40.891 40.800 0.001 0.000 0.942 209 D HN 0.525 nan 8.370 nan 0.000 0.467 210 N N -0.338 118.361 118.700 -0.002 0.000 2.804 210 N HA 0.148 4.898 4.740 0.015 0.000 0.251 210 N C -2.197 173.308 175.510 -0.008 0.000 1.250 210 N CA -1.897 51.153 53.050 0.000 0.000 0.820 210 N CB 1.571 40.056 38.487 -0.004 0.000 1.156 210 N HN -0.262 nan 8.380 nan 0.000 0.512 211 P HA -0.129 nan 4.420 nan 0.000 0.216 211 P C 1.052 178.344 177.300 -0.013 0.000 1.153 211 P CA 1.409 64.510 63.100 0.001 0.000 0.858 211 P CB 0.316 32.033 31.700 0.030 0.000 0.789 212 A N -0.047 122.784 122.820 0.019 0.000 1.883 212 A HA -0.176 4.153 4.320 0.015 0.000 0.217 212 A C 2.352 179.878 177.584 -0.097 0.000 1.186 212 A CA 2.404 54.472 52.037 0.051 0.000 0.624 212 A CB -1.636 17.451 19.000 0.144 0.000 0.822 212 A HN 0.218 nan 8.150 nan 0.000 0.444 213 A N -0.380 122.400 122.820 -0.066 0.000 1.930 213 A HA 0.225 4.554 4.320 0.015 0.000 0.217 213 A C 2.498 179.995 177.584 -0.145 0.000 1.175 213 A CA 1.925 53.900 52.037 -0.103 0.000 0.627 213 A CB -0.986 17.985 19.000 -0.048 0.000 0.815 213 A HN 1.042 nan 8.150 nan 0.000 0.443 214 A N 0.189 122.942 122.820 -0.113 0.000 1.865 214 A HA 0.089 4.418 4.320 0.015 0.000 0.217 214 A C 2.557 180.045 177.584 -0.159 0.000 1.191 214 A CA 2.435 54.406 52.037 -0.111 0.000 0.623 214 A CB -1.250 17.701 19.000 -0.081 0.000 0.826 214 A HN 1.110 nan 8.150 nan 0.000 0.444 215 A N -0.159 122.543 122.820 -0.198 0.000 1.873 215 A HA 0.044 4.373 4.320 0.015 0.000 0.218 215 A C 2.576 179.908 177.584 -0.419 0.000 1.193 215 A CA 2.780 54.662 52.037 -0.259 0.000 0.629 215 A CB -1.284 17.578 19.000 -0.230 0.000 0.826 215 A HN 1.236 nan 8.150 nan 0.000 0.447 216 A N -0.660 121.736 122.820 -0.707 0.000 1.883 216 A HA 0.067 4.396 4.320 0.015 0.000 0.217 216 A C 2.504 179.926 177.584 -0.270 0.000 1.186 216 A CA 2.208 53.855 52.037 -0.650 0.000 0.624 216 A CB -1.595 17.050 19.000 -0.591 0.000 0.822 216 A HN 0.891 nan 8.150 nan 0.000 0.444 217 G N 0.121 108.799 108.800 -0.203 0.000 2.476 217 G HA2 -0.272 3.697 3.960 0.015 0.000 0.218 217 G HA3 -0.272 3.697 3.960 0.015 0.000 0.218 217 G C 1.532 176.374 174.900 -0.096 0.000 1.164 217 G CA 1.283 46.312 45.100 -0.118 0.000 0.768 217 G HN 0.506 nan 8.290 nan 0.000 0.560 218 I N 0.559 121.066 120.570 -0.106 0.000 2.226 218 I HA -0.149 4.030 4.170 0.015 0.000 0.245 218 I C 2.678 178.760 176.117 -0.058 0.000 1.100 218 I CA 0.842 62.098 61.300 -0.074 0.000 1.374 218 I CB -0.220 37.738 38.000 -0.070 0.000 1.057 218 I HN 0.165 nan 8.210 nan 0.000 0.413 219 I N 0.419 120.946 120.570 -0.071 0.000 2.286 219 I HA -0.241 3.939 4.170 0.015 0.000 0.248 219 I C 2.515 178.619 176.117 -0.020 0.000 1.115 219 I CA 1.031 62.313 61.300 -0.030 0.000 1.392 219 I CB -0.462 37.533 38.000 -0.008 0.000 1.065 219 I HN 0.234 nan 8.210 nan 0.000 0.418 220 E N 0.912 121.092 120.200 -0.035 0.000 2.070 220 E HA -0.231 4.128 4.350 0.015 0.000 0.197 220 E C 2.343 178.931 176.600 -0.019 0.000 1.004 220 E CA 1.938 58.326 56.400 -0.022 0.000 0.805 220 E CB -0.658 29.024 29.700 -0.029 0.000 0.744 220 E HN 0.576 nan 8.360 nan 0.000 0.451 221 S N 0.616 116.300 115.700 -0.026 0.000 2.423 221 S HA -0.063 4.416 4.470 0.015 0.000 0.231 221 S C 2.057 176.646 174.600 -0.018 0.000 1.014 221 S CA 0.698 58.885 58.200 -0.022 0.000 0.965 221 S CB -0.500 62.685 63.200 -0.026 0.000 0.785 221 S HN 0.229 nan 8.310 nan 0.000 0.495 222 I N 0.455 121.016 120.570 -0.016 0.000 3.291 222 I HA 0.100 4.279 4.170 0.015 0.000 0.279 222 I C 0.563 176.676 176.117 -0.007 0.000 1.294 222 I CA -0.043 61.250 61.300 -0.012 0.000 1.428 222 I CB -0.554 37.443 38.000 -0.005 0.000 1.070 222 I HN 0.154 nan 8.210 nan 0.000 0.478 223 K N 0.000 120.397 120.400 -0.006 0.000 2.780 223 K HA 0.000 4.329 4.320 0.015 0.000 0.191 223 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 223 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543