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 3fsy_1_C DATA FIRST_RESID 4 DATA SEQUENCE VTGAAGIGLA TLAADGSVLD TWFPAPELTE SGTSATSRLA VSDVPVELAA DATA SEQUENCE LIGRDDDRRT ETIAVRTVIG SLDDVAADPY DAYLRLHLLS HRLVAPHGLN DATA SEQUENCE AGGLFGVLTN VVWTNHGPCA IDGFEAVRAR LRRRGPVTVY GVDKFPRMVD DATA SEQUENCE YVVPTGVRIA DADRVRLGAH LAPGTTVMHE GFVNYNAGTL GASMVEGRIS DATA SEQUENCE AGVVVGDGSD VGGGASIMGT LSGXXXHVIS IGKRCLLGAN SGLGISLGDD DATA SEQUENCE CVVEAGLYVT AGTRVTMPDS NSVKARELSG SSNLLFRRNS VSGAVEVLAR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.095 176.094 0.001 0.000 1.182 4 V CA 0.000 62.303 62.300 0.004 0.000 1.235 4 V CB 0.000 31.827 31.823 0.007 0.000 1.184 5 T N 1.121 115.675 114.554 0.001 0.000 2.875 5 T HA 0.672 5.023 4.350 0.000 0.000 0.284 5 T C 0.225 174.920 174.700 -0.008 0.000 0.995 5 T CA 0.463 62.561 62.100 -0.004 0.000 1.060 5 T CB 1.449 70.316 68.868 -0.001 0.000 0.967 5 T HN 1.128 nan 8.240 nan 0.000 0.476 6 G N 0.464 109.256 108.800 -0.015 0.000 2.795 6 G HA2 0.835 4.795 3.960 0.000 0.000 0.267 6 G HA3 0.835 4.795 3.960 0.000 0.000 0.267 6 G C -1.177 173.701 174.900 -0.037 0.000 1.362 6 G CA -0.562 44.524 45.100 -0.023 0.000 1.048 6 G HN 0.992 nan 8.290 nan 0.000 0.547 7 A N -2.391 120.396 122.820 -0.055 0.000 2.602 7 A HA 0.978 5.299 4.320 0.000 0.000 0.290 7 A C -0.758 176.759 177.584 -0.112 0.000 1.114 7 A CA 0.061 52.047 52.037 -0.086 0.000 0.683 7 A CB 1.271 20.208 19.000 -0.104 0.000 1.281 7 A HN 2.311 nan 8.150 nan 0.000 0.416 8 A N -0.891 121.841 122.820 -0.148 0.000 2.606 8 A HA 0.977 5.297 4.320 0.000 0.000 0.293 8 A C -0.292 177.158 177.584 -0.223 0.000 1.082 8 A CA -0.056 51.886 52.037 -0.158 0.000 0.685 8 A CB 1.419 20.363 19.000 -0.093 0.000 1.284 8 A HN 2.607 nan 8.150 nan 0.000 0.408 9 G N -0.280 108.394 108.800 -0.211 0.000 2.667 9 G HA2 0.547 4.508 3.960 0.000 0.000 0.294 9 G HA3 0.547 4.508 3.960 0.000 0.000 0.294 9 G C -1.473 173.502 174.900 0.126 0.000 1.467 9 G CA -0.583 44.434 45.100 -0.138 0.000 0.852 9 G HN 0.723 nan 8.290 nan 0.000 0.521 10 I N 0.949 121.597 120.570 0.131 0.000 2.353 10 I HA 0.604 4.774 4.170 0.000 0.000 0.293 10 I C 0.863 177.024 176.117 0.072 0.000 0.992 10 I CA -0.324 61.027 61.300 0.085 0.000 1.268 10 I CB 1.774 39.759 38.000 -0.026 0.000 1.387 10 I HN 0.622 nan 8.210 nan 0.000 0.478 11 G N 6.338 115.058 108.800 -0.132 0.000 2.574 11 G HA2 0.549 4.509 3.960 0.000 0.000 0.299 11 G HA3 0.549 4.509 3.960 0.000 0.000 0.299 11 G C -1.649 173.042 174.900 -0.348 0.000 1.298 11 G CA -0.461 44.276 45.100 -0.605 0.000 0.952 11 G HN 0.360 nan 8.290 nan 0.000 0.477 12 L N 1.798 122.853 121.223 -0.280 0.000 2.276 12 L HA 0.730 5.070 4.340 0.000 0.000 0.286 12 L C 0.237 177.082 176.870 -0.042 0.000 1.024 12 L CA -0.550 54.252 54.840 -0.064 0.000 0.826 12 L CB 0.458 42.583 42.059 0.110 0.000 1.211 12 L HN 0.666 nan 8.230 nan 0.000 0.422 13 A N 3.722 126.525 122.820 -0.029 0.000 2.303 13 A HA 0.736 5.056 4.320 0.000 0.000 0.317 13 A C -0.096 177.500 177.584 0.020 0.000 1.149 13 A CA -0.347 51.694 52.037 0.008 0.000 0.822 13 A CB 0.702 19.806 19.000 0.174 0.000 1.131 13 A HN 0.715 nan 8.150 nan 0.000 0.493 14 T N 3.071 117.619 114.554 -0.010 0.000 2.770 14 T HA 0.527 4.877 4.350 0.000 0.000 0.283 14 T C -0.306 174.369 174.700 -0.042 0.000 0.988 14 T CA -0.092 62.002 62.100 -0.010 0.000 0.957 14 T CB 0.270 69.138 68.868 0.000 0.000 0.930 14 T HN 0.442 nan 8.240 nan 0.000 0.443 15 L N 2.466 123.675 121.223 -0.023 0.000 2.322 15 L HA 0.752 5.092 4.340 0.000 0.000 0.279 15 L C 0.837 177.683 176.870 -0.040 0.000 1.036 15 L CA -1.210 53.608 54.840 -0.037 0.000 0.807 15 L CB 1.240 43.295 42.059 -0.006 0.000 1.226 15 L HN 0.652 nan 8.230 nan 0.000 0.433 16 A N 1.827 124.614 122.820 -0.055 0.000 2.267 16 A HA 0.553 4.873 4.320 0.000 0.000 0.271 16 A C 1.242 178.808 177.584 -0.031 0.000 1.131 16 A CA 0.472 52.480 52.037 -0.048 0.000 0.818 16 A CB 0.325 19.287 19.000 -0.063 0.000 1.118 16 A HN 0.924 nan 8.150 nan 0.000 0.501 17 A N -0.263 122.541 122.820 -0.026 0.000 1.972 17 A HA -0.120 4.200 4.320 0.000 0.000 0.219 17 A C 1.329 178.902 177.584 -0.018 0.000 1.169 17 A CA 2.102 54.127 52.037 -0.019 0.000 0.635 17 A CB -0.662 18.327 19.000 -0.018 0.000 0.810 17 A HN 0.870 nan 8.150 nan 0.000 0.446 18 D N -2.670 117.717 120.400 -0.023 0.000 2.328 18 D HA 0.308 4.948 4.640 0.000 0.000 0.221 18 D C 1.109 177.398 176.300 -0.020 0.000 1.072 18 D CA 0.898 54.886 54.000 -0.020 0.000 0.850 18 D CB -0.375 40.411 40.800 -0.023 0.000 0.922 18 D HN 0.738 nan 8.370 nan 0.000 0.516 19 G N -0.415 108.372 108.800 -0.021 0.000 2.194 19 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 19 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 19 G C 0.345 175.225 174.900 -0.033 0.000 0.987 19 G CA 0.107 45.198 45.100 -0.015 0.000 0.635 19 G HN 0.408 nan 8.290 nan 0.000 0.520 20 S N -0.065 115.603 115.700 -0.053 0.000 2.572 20 S HA 0.436 4.906 4.470 0.000 0.000 0.279 20 S C 0.699 175.229 174.600 -0.117 0.000 1.341 20 S CA -0.130 58.019 58.200 -0.084 0.000 1.043 20 S CB 2.063 65.210 63.200 -0.087 0.000 0.887 20 S HN 0.741 nan 8.310 nan 0.000 0.516 21 V N 4.631 124.439 119.914 -0.178 0.000 2.427 21 V HA 0.102 4.222 4.120 0.000 0.000 0.268 21 V C 1.131 177.113 176.094 -0.186 0.000 1.046 21 V CA 0.033 62.185 62.300 -0.246 0.000 0.970 21 V CB 0.231 31.749 31.823 -0.509 0.000 1.001 21 V HN 0.801 nan 8.190 nan 0.000 0.476 22 L N 3.167 124.288 121.223 -0.169 0.000 2.084 22 L HA 0.178 4.518 4.340 0.000 0.000 0.202 22 L C 0.838 177.626 176.870 -0.136 0.000 1.074 22 L CA 0.985 55.721 54.840 -0.173 0.000 0.757 22 L CB 0.026 41.961 42.059 -0.206 0.000 0.918 22 L HN 0.870 nan 8.230 nan 0.000 0.444 23 D N -2.299 117.969 120.400 -0.220 0.000 2.677 23 D HA 0.302 4.943 4.640 0.000 0.000 0.298 23 D C -0.985 174.987 176.300 -0.546 0.000 1.250 23 D CA -0.377 53.291 54.000 -0.554 0.000 0.888 23 D CB 2.085 42.904 40.800 0.033 0.000 1.397 23 D HN -0.231 nan 8.370 nan 0.000 0.461 24 T N 0.198 114.315 114.554 -0.727 0.000 3.172 24 T HA 0.348 4.698 4.350 0.000 0.000 0.320 24 T C -1.785 172.904 174.700 -0.018 0.000 1.085 24 T CA -0.538 61.370 62.100 -0.319 0.000 1.052 24 T CB 0.946 69.594 68.868 -0.367 0.000 1.107 24 T HN 0.476 nan 8.240 nan 0.000 0.458 25 W N 5.301 126.537 121.300 -0.107 0.000 2.349 25 W HA 0.712 5.372 4.660 0.000 0.000 0.309 25 W C -2.006 174.374 176.519 -0.231 0.000 1.083 25 W CA -2.057 55.397 57.345 0.182 0.000 1.224 25 W CB 0.281 29.850 29.460 0.183 0.000 1.256 25 W HN 0.555 nan 8.180 nan 0.000 0.461 26 F N 9.119 128.874 119.950 -0.325 0.000 2.347 26 F HA 0.293 4.820 4.527 0.000 0.000 0.366 26 F C -1.330 174.145 175.800 -0.541 0.000 1.107 26 F CA -2.154 55.522 58.000 -0.540 0.000 1.058 26 F CB 1.422 40.073 39.000 -0.581 0.000 1.236 26 F HN 0.235 nan 8.300 nan 0.000 0.456 27 P HA -0.089 nan 4.420 nan 0.000 0.220 27 P C 0.142 177.396 177.300 -0.078 0.000 1.148 27 P CA 0.921 63.760 63.100 -0.434 0.000 0.803 27 P CB 0.445 31.806 31.700 -0.566 0.000 0.782 28 A N -1.025 121.718 122.820 -0.128 0.000 3.370 28 A HA 0.424 4.744 4.320 0.000 0.000 0.295 28 A C -2.575 174.910 177.584 -0.164 0.000 1.030 28 A CA -1.028 50.943 52.037 -0.110 0.000 0.883 28 A CB 0.006 18.968 19.000 -0.063 0.000 1.191 28 A HN -0.006 nan 8.150 nan 0.000 0.507 29 P HA 0.495 nan 4.420 nan 0.000 0.274 29 P C -0.468 176.712 177.300 -0.201 0.000 1.246 29 P CA 0.116 63.047 63.100 -0.281 0.000 0.795 29 P CB 0.875 32.359 31.700 -0.360 0.000 1.006 30 E N -0.359 119.745 120.200 -0.161 0.000 2.423 30 E HA 0.470 4.820 4.350 0.000 0.000 0.280 30 E C -1.025 175.525 176.600 -0.084 0.000 1.030 30 E CA -1.016 55.325 56.400 -0.099 0.000 0.812 30 E CB 0.699 30.355 29.700 -0.072 0.000 1.313 30 E HN 0.159 nan 8.360 nan 0.000 0.456 31 L N 1.109 122.302 121.223 -0.051 0.000 2.399 31 L HA 0.556 4.896 4.340 0.000 0.000 0.266 31 L C 0.364 177.213 176.870 -0.036 0.000 1.114 31 L CA -0.183 54.634 54.840 -0.039 0.000 0.804 31 L CB 1.300 43.348 42.059 -0.018 0.000 1.146 31 L HN 0.875 nan 8.230 nan 0.000 0.451 32 T N -2.627 111.907 114.554 -0.033 0.000 2.812 32 T HA 0.421 4.771 4.350 0.000 0.000 0.294 32 T C -0.512 174.176 174.700 -0.020 0.000 1.159 32 T CA -1.094 60.989 62.100 -0.028 0.000 1.008 32 T CB 1.848 70.695 68.868 -0.036 0.000 1.289 32 T HN 0.292 nan 8.240 nan 0.000 0.514 33 E N 1.674 121.864 120.200 -0.017 0.000 2.409 33 E HA 0.314 4.664 4.350 0.000 0.000 0.257 33 E C 0.668 177.260 176.600 -0.013 0.000 1.150 33 E CA -0.080 56.312 56.400 -0.012 0.000 0.942 33 E CB 0.684 30.378 29.700 -0.010 0.000 0.979 33 E HN 0.851 nan 8.360 nan 0.000 0.447 34 S N -0.239 115.455 115.700 -0.009 0.000 2.573 34 S HA 0.491 4.961 4.470 0.000 0.000 0.277 34 S C 0.498 175.092 174.600 -0.009 0.000 1.346 34 S CA 0.148 58.343 58.200 -0.008 0.000 1.034 34 S CB 1.055 64.253 63.200 -0.004 0.000 0.879 34 S HN 0.585 nan 8.310 nan 0.000 0.528 35 G N 0.653 109.447 108.800 -0.009 0.000 2.793 35 G HA2 0.571 4.531 3.960 0.000 0.000 0.248 35 G HA3 0.571 4.531 3.960 0.000 0.000 0.248 35 G C -1.352 173.544 174.900 -0.008 0.000 1.198 35 G CA -0.572 44.522 45.100 -0.010 0.000 0.865 35 G HN 0.806 nan 8.290 nan 0.000 0.534 36 T N 1.408 115.956 114.554 -0.009 0.000 2.786 36 T HA 0.579 4.929 4.350 0.000 0.000 0.283 36 T C -0.044 174.653 174.700 -0.006 0.000 0.992 36 T CA -0.162 61.934 62.100 -0.005 0.000 0.954 36 T CB 1.355 70.220 68.868 -0.005 0.000 0.934 36 T HN 0.455 nan 8.240 nan 0.000 0.440 37 S N 2.685 118.385 115.700 -0.000 0.000 2.537 37 S HA 0.570 5.040 4.470 0.000 0.000 0.286 37 S C 0.236 174.840 174.600 0.006 0.000 1.299 37 S CA -0.527 57.676 58.200 0.004 0.000 1.067 37 S CB 0.186 63.395 63.200 0.015 0.000 0.864 37 S HN 1.013 nan 8.310 nan 0.000 0.494 38 A N 3.112 125.933 122.820 0.001 0.000 2.590 38 A HA 0.632 4.952 4.320 0.000 0.000 0.294 38 A C -0.664 176.903 177.584 -0.028 0.000 1.046 38 A CA -0.843 51.191 52.037 -0.005 0.000 0.684 38 A CB 1.083 20.076 19.000 -0.013 0.000 1.279 38 A HN 0.539 nan 8.150 nan 0.000 0.415 39 T N 2.085 116.603 114.554 -0.059 0.000 2.807 39 T HA 0.732 5.082 4.350 0.000 0.000 0.279 39 T C -0.013 174.584 174.700 -0.171 0.000 0.993 39 T CA 0.129 62.125 62.100 -0.174 0.000 0.970 39 T CB 1.225 69.845 68.868 -0.413 0.000 0.950 39 T HN 1.378 nan 8.240 nan 0.000 0.441 40 S N 3.000 118.607 115.700 -0.155 0.000 2.568 40 S HA 0.666 5.136 4.470 0.000 0.000 0.293 40 S C -0.561 173.964 174.600 -0.124 0.000 1.089 40 S CA -1.315 56.817 58.200 -0.114 0.000 0.945 40 S CB 1.498 64.658 63.200 -0.067 0.000 1.077 40 S HN 0.499 nan 8.310 nan 0.000 0.485 41 R N 1.149 121.595 120.500 -0.090 0.000 2.438 41 R HA 0.326 4.666 4.340 0.000 0.000 0.287 41 R C -0.376 175.891 176.300 -0.055 0.000 1.077 41 R CA -0.338 55.718 56.100 -0.073 0.000 1.034 41 R CB 0.277 30.550 30.300 -0.045 0.000 0.993 41 R HN 0.636 nan 8.270 nan 0.000 0.459 42 L N 2.365 123.557 121.223 -0.051 0.000 2.416 42 L HA 0.161 4.501 4.340 0.000 0.000 0.272 42 L C 0.982 177.834 176.870 -0.029 0.000 1.161 42 L CA -0.258 54.559 54.840 -0.039 0.000 0.845 42 L CB 0.861 42.896 42.059 -0.039 0.000 1.119 42 L HN 0.665 nan 8.230 nan 0.000 0.464 43 A N 3.310 126.115 122.820 -0.024 0.000 2.406 43 A HA 0.197 4.517 4.320 0.000 0.000 0.243 43 A C 1.247 178.822 177.584 -0.016 0.000 1.082 43 A CA -0.439 51.588 52.037 -0.018 0.000 0.786 43 A CB 0.587 19.577 19.000 -0.016 0.000 1.029 43 A HN 0.610 nan 8.150 nan 0.000 0.495 44 V N 1.637 121.543 119.914 -0.012 0.000 2.287 44 V HA -0.257 3.863 4.120 0.000 0.000 0.248 44 V C 2.826 178.914 176.094 -0.010 0.000 1.053 44 V CA 2.911 65.205 62.300 -0.010 0.000 1.027 44 V CB -0.852 30.967 31.823 -0.007 0.000 0.646 44 V HN 1.150 nan 8.190 nan 0.000 0.447 45 S N -0.828 114.866 115.700 -0.010 0.000 2.507 45 S HA -0.148 4.322 4.470 0.000 0.000 0.235 45 S C 1.297 175.890 174.600 -0.012 0.000 0.988 45 S CA 1.306 59.500 58.200 -0.010 0.000 0.944 45 S CB -0.299 62.896 63.200 -0.009 0.000 0.762 45 S HN 0.635 nan 8.310 nan 0.000 0.526 46 D N 1.006 121.397 120.400 -0.016 0.000 2.349 46 D HA 0.221 4.861 4.640 0.000 0.000 0.214 46 D C -0.170 176.117 176.300 -0.023 0.000 1.063 46 D CA 0.077 54.065 54.000 -0.019 0.000 0.847 46 D CB 0.585 41.371 40.800 -0.022 0.000 0.933 46 D HN 0.267 nan 8.370 nan 0.000 0.513 47 V N 3.333 123.235 119.914 -0.021 0.000 2.470 47 V HA 0.144 4.264 4.120 0.000 0.000 0.276 47 V C -1.922 174.160 176.094 -0.020 0.000 1.040 47 V CA -1.331 60.955 62.300 -0.023 0.000 1.008 47 V CB 0.742 32.555 31.823 -0.017 0.000 0.990 47 V HN -0.073 nan 8.190 nan 0.000 0.477 48 P HA 0.036 nan 4.420 nan 0.000 0.267 48 P C 1.021 178.314 177.300 -0.011 0.000 1.200 48 P CA -0.128 62.958 63.100 -0.023 0.000 0.772 48 P CB 0.594 32.271 31.700 -0.039 0.000 0.855 49 V N 0.602 120.514 119.914 -0.003 0.000 2.594 49 V HA -0.247 3.873 4.120 0.000 0.000 0.253 49 V C 1.428 177.532 176.094 0.016 0.000 1.069 49 V CA 1.690 63.994 62.300 0.006 0.000 1.082 49 V CB -1.483 30.345 31.823 0.008 0.000 0.680 49 V HN 0.363 nan 8.190 nan 0.000 0.469 50 E N 1.330 121.541 120.200 0.019 0.000 2.204 50 E HA -0.050 4.300 4.350 0.000 0.000 0.195 50 E C 1.965 178.598 176.600 0.056 0.000 0.990 50 E CA 1.510 57.935 56.400 0.042 0.000 0.821 50 E CB -0.445 29.283 29.700 0.047 0.000 0.750 50 E HN 0.632 nan 8.360 nan 0.000 0.477 51 L N -0.529 120.710 121.223 0.026 0.000 2.513 51 L HA 0.281 4.621 4.340 0.000 0.000 0.222 51 L C 2.148 179.038 176.870 0.034 0.000 1.096 51 L CA 0.404 55.264 54.840 0.034 0.000 0.857 51 L CB -0.151 41.897 42.059 -0.019 0.000 1.026 51 L HN 0.132 nan 8.230 nan 0.000 0.469 52 A N 0.737 123.570 122.820 0.021 0.000 1.933 52 A HA -0.098 4.222 4.320 0.000 0.000 0.218 52 A C 2.386 179.985 177.584 0.025 0.000 1.175 52 A CA 1.630 53.677 52.037 0.017 0.000 0.628 52 A CB -0.384 18.622 19.000 0.010 0.000 0.814 52 A HN 0.345 nan 8.150 nan 0.000 0.444 53 A N -0.871 121.969 122.820 0.033 0.000 2.206 53 A HA 0.280 4.600 4.320 0.000 0.000 0.211 53 A C 1.729 179.338 177.584 0.043 0.000 1.158 53 A CA 0.787 52.844 52.037 0.034 0.000 0.761 53 A CB -0.363 18.659 19.000 0.036 0.000 0.801 53 A HN 0.458 nan 8.150 nan 0.000 0.473 54 L N -0.668 120.588 121.223 0.055 0.000 2.640 54 L HA 0.316 4.656 4.340 0.000 0.000 0.230 54 L C 0.028 176.931 176.870 0.054 0.000 1.123 54 L CA -0.092 54.789 54.840 0.068 0.000 0.900 54 L CB 0.008 42.137 42.059 0.116 0.000 1.146 54 L HN 0.228 nan 8.230 nan 0.000 0.484 55 I N 0.494 121.088 120.570 0.040 0.000 2.395 55 I HA 0.464 4.634 4.170 0.000 0.000 0.289 55 I C 0.681 176.812 176.117 0.023 0.000 1.023 55 I CA 0.017 61.334 61.300 0.029 0.000 1.350 55 I CB 1.208 39.219 38.000 0.019 0.000 1.409 55 I HN 0.061 nan 8.210 nan 0.000 0.507 56 G N 5.762 114.575 108.800 0.021 0.000 2.341 56 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 56 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 56 G C -1.591 173.318 174.900 0.014 0.000 1.274 56 G CA -0.970 44.140 45.100 0.016 0.000 0.853 56 G HN 0.478 nan 8.290 nan 0.000 0.493 57 R N 0.172 120.678 120.500 0.010 0.000 2.621 57 R HA 0.495 4.835 4.340 0.000 0.000 0.292 57 R C -1.724 174.578 176.300 0.004 0.000 0.969 57 R CA -0.872 55.232 56.100 0.006 0.000 0.887 57 R CB 2.539 32.841 30.300 0.002 0.000 1.180 57 R HN 0.440 nan 8.270 nan 0.000 0.450 58 D N 1.917 122.319 120.400 0.003 0.000 2.427 58 D HA 0.097 4.737 4.640 0.000 0.000 0.226 58 D C -0.178 176.115 176.300 -0.013 0.000 1.076 58 D CA -0.299 53.701 54.000 -0.001 0.000 0.849 58 D CB 1.244 42.049 40.800 0.008 0.000 1.052 58 D HN 0.419 nan 8.370 nan 0.000 0.515 59 D N 2.367 122.756 120.400 -0.018 0.000 2.224 59 D HA -0.107 4.533 4.640 0.000 0.000 0.205 59 D C 0.975 177.252 176.300 -0.039 0.000 0.965 59 D CA 0.682 54.667 54.000 -0.025 0.000 0.852 59 D CB 0.455 41.241 40.800 -0.023 0.000 0.947 59 D HN 0.505 nan 8.370 nan 0.000 0.494 60 D N 0.367 120.738 120.400 -0.049 0.000 2.123 60 D HA -0.033 4.607 4.640 0.000 0.000 0.200 60 D C 1.969 178.222 176.300 -0.078 0.000 0.976 60 D CA 0.567 54.521 54.000 -0.077 0.000 0.831 60 D CB -0.020 40.715 40.800 -0.108 0.000 0.974 60 D HN 0.183 nan 8.370 nan 0.000 0.469 61 R N 0.178 120.647 120.500 -0.053 0.000 2.240 61 R HA 0.104 4.444 4.340 0.000 0.000 0.203 61 R C 0.066 176.354 176.300 -0.020 0.000 1.011 61 R CA 0.003 56.086 56.100 -0.028 0.000 1.007 61 R CB 0.332 30.634 30.300 0.003 0.000 0.911 61 R HN -0.018 nan 8.270 nan 0.000 0.468 62 R N 0.964 121.449 120.500 -0.025 0.000 3.336 62 R HA -0.122 4.218 4.340 0.000 0.000 0.260 62 R C -0.393 175.898 176.300 -0.014 0.000 1.032 62 R CA 1.327 57.415 56.100 -0.020 0.000 0.693 62 R CB -2.789 27.497 30.300 -0.023 0.000 1.134 62 R HN 0.449 nan 8.270 nan 0.000 0.433 63 T N -2.577 111.971 114.554 -0.010 0.000 2.888 63 T HA 0.739 5.089 4.350 0.000 0.000 0.288 63 T C -0.106 174.593 174.700 -0.002 0.000 1.063 63 T CA -0.948 61.147 62.100 -0.008 0.000 1.010 63 T CB 3.112 71.977 68.868 -0.006 0.000 1.214 63 T HN 0.307 nan 8.240 nan 0.000 0.533 64 E N -0.314 119.887 120.200 0.001 0.000 2.356 64 E HA 0.579 4.929 4.350 0.000 0.000 0.275 64 E C -1.569 175.040 176.600 0.014 0.000 0.904 64 E CA -1.042 55.363 56.400 0.008 0.000 0.757 64 E CB 1.997 31.702 29.700 0.008 0.000 1.232 64 E HN 0.517 nan 8.360 nan 0.000 0.442 65 T N 2.990 117.556 114.554 0.020 0.000 2.797 65 T HA 0.590 4.940 4.350 0.000 0.000 0.279 65 T C -0.093 174.622 174.700 0.025 0.000 0.991 65 T CA -0.605 61.512 62.100 0.028 0.000 0.979 65 T CB 0.356 69.248 68.868 0.039 0.000 0.943 65 T HN 0.517 nan 8.240 nan 0.000 0.444 66 I N -0.440 120.145 120.570 0.024 0.000 2.865 66 I HA 0.936 5.106 4.170 0.000 0.000 0.302 66 I C -0.578 175.535 176.117 -0.007 0.000 1.140 66 I CA -1.675 59.632 61.300 0.012 0.000 1.021 66 I CB 1.998 40.009 38.000 0.019 0.000 1.233 66 I HN 0.606 nan 8.210 nan 0.000 0.427 67 A N 4.665 127.472 122.820 -0.023 0.000 2.274 67 A HA 0.789 5.109 4.320 0.000 0.000 0.309 67 A C -0.154 177.389 177.584 -0.069 0.000 1.226 67 A CA -0.414 51.594 52.037 -0.048 0.000 0.853 67 A CB 0.723 19.699 19.000 -0.039 0.000 1.146 67 A HN 1.133 nan 8.150 nan 0.000 0.518 68 V N 0.379 120.233 119.914 -0.100 0.000 3.126 68 V HA 0.826 4.946 4.120 0.000 0.000 0.314 68 V C -0.305 175.744 176.094 -0.075 0.000 1.138 68 V CA -1.187 61.036 62.300 -0.129 0.000 1.034 68 V CB 1.841 33.508 31.823 -0.259 0.000 1.075 68 V HN 0.955 nan 8.190 nan 0.000 0.442 69 R N 0.560 121.019 120.500 -0.069 0.000 2.476 69 R HA 0.663 5.003 4.340 0.000 0.000 0.305 69 R C -1.027 175.262 176.300 -0.018 0.000 0.965 69 R CA -0.207 55.889 56.100 -0.007 0.000 0.867 69 R CB 1.968 32.252 30.300 -0.027 0.000 1.176 69 R HN 0.987 nan 8.270 nan 0.000 0.447 70 T N 3.521 118.114 114.554 0.066 0.000 2.794 70 T HA 0.379 4.730 4.350 0.000 0.000 0.280 70 T C -0.728 173.943 174.700 -0.049 0.000 0.987 70 T CA -0.426 61.687 62.100 0.022 0.000 0.993 70 T CB 1.525 70.488 68.868 0.157 0.000 0.939 70 T HN 0.225 nan 8.240 nan 0.000 0.449 71 V N 4.741 124.629 119.914 -0.044 0.000 2.495 71 V HA 0.511 4.631 4.120 0.000 0.000 0.298 71 V C -0.244 175.827 176.094 -0.038 0.000 1.031 71 V CA -0.866 61.402 62.300 -0.053 0.000 0.871 71 V CB 1.750 33.550 31.823 -0.038 0.000 0.988 71 V HN 0.792 nan 8.190 nan 0.000 0.432 72 I N 3.350 123.891 120.570 -0.049 0.000 2.330 72 I HA 0.367 4.537 4.170 0.000 0.000 0.289 72 I C 1.537 177.641 176.117 -0.022 0.000 1.001 72 I CA -0.044 61.239 61.300 -0.028 0.000 1.193 72 I CB 1.708 39.688 38.000 -0.033 0.000 1.345 72 I HN 0.758 nan 8.210 nan 0.000 0.461 73 G N 3.744 112.538 108.800 -0.010 0.000 2.422 73 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 73 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 73 G C 0.634 175.530 174.900 -0.006 0.000 1.146 73 G CA 0.574 45.669 45.100 -0.008 0.000 0.769 73 G HN 0.517 nan 8.290 nan 0.000 0.547 74 S N -1.330 114.369 115.700 -0.001 0.000 2.614 74 S HA 0.401 4.871 4.470 0.000 0.000 0.275 74 S C 0.758 175.361 174.600 0.006 0.000 1.161 74 S CA -0.760 57.441 58.200 0.002 0.000 0.969 74 S CB 1.087 64.291 63.200 0.007 0.000 1.059 74 S HN 0.064 nan 8.310 nan 0.000 0.482 75 L N 2.879 124.105 121.223 0.005 0.000 2.353 75 L HA -0.021 4.319 4.340 0.000 0.000 0.220 75 L C 1.330 178.213 176.870 0.021 0.000 1.133 75 L CA 0.873 55.718 54.840 0.010 0.000 0.798 75 L CB -0.261 41.803 42.059 0.008 0.000 0.922 75 L HN 0.631 nan 8.230 nan 0.000 0.445 76 D N -0.504 119.908 120.400 0.020 0.000 2.224 76 D HA -0.058 4.582 4.640 0.000 0.000 0.205 76 D C 0.576 176.893 176.300 0.029 0.000 0.965 76 D CA 0.650 54.666 54.000 0.026 0.000 0.852 76 D CB -0.070 40.744 40.800 0.023 0.000 0.947 76 D HN 0.229 nan 8.370 nan 0.000 0.494 77 D N -0.057 120.358 120.400 0.025 0.000 2.368 77 D HA 0.049 4.689 4.640 0.000 0.000 0.240 77 D C 0.359 176.679 176.300 0.034 0.000 1.169 77 D CA -0.196 53.820 54.000 0.027 0.000 0.906 77 D CB 1.171 41.984 40.800 0.023 0.000 1.187 77 D HN -0.197 nan 8.370 nan 0.000 0.435 78 V N 0.930 120.866 119.914 0.037 0.000 2.775 78 V HA 0.315 4.435 4.120 0.000 0.000 0.299 78 V C 0.792 176.910 176.094 0.040 0.000 1.062 78 V CA -0.865 61.461 62.300 0.043 0.000 1.063 78 V CB 0.993 32.843 31.823 0.045 0.000 0.994 78 V HN 0.670 nan 8.190 nan 0.000 0.483 79 A N 3.138 125.983 122.820 0.041 0.000 2.540 79 A HA 0.482 4.802 4.320 0.000 0.000 0.239 79 A C 1.237 178.844 177.584 0.040 0.000 1.061 79 A CA 0.459 52.520 52.037 0.040 0.000 0.758 79 A CB 0.188 19.207 19.000 0.032 0.000 0.991 79 A HN 1.358 nan 8.150 nan 0.000 0.502 80 A N 1.866 124.716 122.820 0.049 0.000 2.095 80 A HA 0.432 4.752 4.320 0.000 0.000 0.212 80 A C 0.449 178.064 177.584 0.051 0.000 1.162 80 A CA 1.262 53.328 52.037 0.048 0.000 0.753 80 A CB -0.139 18.893 19.000 0.053 0.000 0.840 80 A HN 1.055 nan 8.150 nan 0.000 0.468 81 D N -4.622 115.816 120.400 0.064 0.000 2.710 81 D HA 0.283 4.923 4.640 0.000 0.000 0.276 81 D C -2.949 173.380 176.300 0.049 0.000 1.267 81 D CA -1.151 52.882 54.000 0.056 0.000 0.772 81 D CB 0.226 41.094 40.800 0.113 0.000 1.299 81 D HN -0.206 nan 8.370 nan 0.000 0.421 82 P HA -0.076 nan 4.420 nan 0.000 0.218 82 P C 0.904 178.291 177.300 0.144 0.000 1.149 82 P CA 1.224 64.325 63.100 0.002 0.000 0.817 82 P CB -0.103 31.532 31.700 -0.110 0.000 0.785 83 Y N -0.087 120.326 120.300 0.187 0.000 2.181 83 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 83 Y C 2.439 178.519 175.900 0.300 0.000 1.146 83 Y CA 1.499 59.756 58.100 0.261 0.000 1.164 83 Y CB -1.335 37.241 38.460 0.193 0.000 0.982 83 Y HN 0.029 nan 8.280 nan 0.000 0.515 84 D N 0.120 120.725 120.400 0.341 0.000 2.097 84 D HA -0.175 4.465 4.640 0.000 0.000 0.195 84 D C 2.257 178.643 176.300 0.142 0.000 0.989 84 D CA 1.404 55.512 54.000 0.180 0.000 0.827 84 D CB -0.200 40.677 40.800 0.128 0.000 0.966 84 D HN 0.276 nan 8.370 nan 0.000 0.456 85 A N -0.295 122.602 122.820 0.127 0.000 1.883 85 A HA -0.211 4.109 4.320 0.000 0.000 0.217 85 A C 2.303 179.915 177.584 0.045 0.000 1.186 85 A CA 1.425 53.480 52.037 0.030 0.000 0.624 85 A CB -1.354 17.605 19.000 -0.068 0.000 0.822 85 A HN 0.373 nan 8.150 nan 0.000 0.444 86 Y N -0.920 119.473 120.300 0.155 0.000 2.207 86 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 86 Y C 2.263 178.411 175.900 0.413 0.000 1.156 86 Y CA 1.525 59.809 58.100 0.306 0.000 1.182 86 Y CB -0.325 38.365 38.460 0.383 0.000 0.979 86 Y HN 0.355 nan 8.280 nan 0.000 0.521 87 L N 0.529 121.946 121.223 0.322 0.000 2.017 87 L HA -0.188 4.152 4.340 0.000 0.000 0.208 87 L C 2.187 179.044 176.870 -0.022 0.000 1.073 87 L CA 1.674 56.391 54.840 -0.205 0.000 0.745 87 L CB -0.622 41.102 42.059 -0.558 0.000 0.894 87 L HN 0.055 nan 8.230 nan 0.000 0.432 88 R N -0.729 119.788 120.500 0.028 0.000 2.091 88 R HA -0.164 4.176 4.340 0.000 0.000 0.238 88 R C 2.254 178.605 176.300 0.085 0.000 1.136 88 R CA 1.872 57.996 56.100 0.040 0.000 0.959 88 R CB -0.660 29.662 30.300 0.036 0.000 0.856 88 R HN 0.384 nan 8.270 nan 0.000 0.437 89 L N -0.836 120.447 121.223 0.099 0.000 2.093 89 L HA -0.151 4.189 4.340 0.000 0.000 0.208 89 L C 2.179 179.125 176.870 0.127 0.000 1.085 89 L CA 1.334 56.220 54.840 0.077 0.000 0.755 89 L CB -0.504 41.531 42.059 -0.039 0.000 0.904 89 L HN 0.215 nan 8.230 nan 0.000 0.435 90 H N -0.219 118.928 119.070 0.128 0.000 2.387 90 H HA -0.120 4.436 4.556 0.000 0.000 0.299 90 H C 2.264 177.704 175.328 0.187 0.000 1.090 90 H CA 1.381 57.564 56.048 0.225 0.000 1.332 90 H CB -0.175 29.728 29.762 0.236 0.000 1.386 90 H HN 0.157 nan 8.280 nan 0.000 0.516 91 L N -0.339 120.997 121.223 0.189 0.000 2.042 91 L HA -0.197 4.143 4.340 0.000 0.000 0.210 91 L C 2.115 179.085 176.870 0.166 0.000 1.076 91 L CA 0.988 55.900 54.840 0.120 0.000 0.749 91 L CB -0.428 41.657 42.059 0.044 0.000 0.893 91 L HN 0.253 nan 8.230 nan 0.000 0.432 92 L N -1.120 120.195 121.223 0.153 0.000 1.994 92 L HA -0.197 4.143 4.340 0.000 0.000 0.208 92 L C 2.668 179.637 176.870 0.166 0.000 1.071 92 L CA 1.328 56.273 54.840 0.174 0.000 0.745 92 L CB -0.452 41.682 42.059 0.124 0.000 0.892 92 L HN 0.152 nan 8.230 nan 0.000 0.431 93 S N -1.937 113.836 115.700 0.121 0.000 2.406 93 S HA -0.120 4.351 4.470 0.000 0.000 0.228 93 S C 1.732 176.325 174.600 -0.011 0.000 1.020 93 S CA 0.550 58.767 58.200 0.029 0.000 0.965 93 S CB -0.387 62.813 63.200 0.001 0.000 0.798 93 S HN 0.431 nan 8.310 nan 0.000 0.488 94 H N 1.170 120.264 119.070 0.041 0.000 2.561 94 H HA 0.124 4.680 4.556 0.000 0.000 0.278 94 H C 0.367 175.692 175.328 -0.005 0.000 1.014 94 H CA 0.566 56.637 56.048 0.038 0.000 1.211 94 H CB 0.093 29.905 29.762 0.085 0.000 1.365 94 H HN 0.308 nan 8.280 nan 0.000 0.594 95 R N -0.689 119.848 120.500 0.062 0.000 3.758 95 R HA -0.195 4.145 4.340 0.000 0.000 0.299 95 R C 0.986 177.375 176.300 0.148 0.000 1.182 95 R CA 0.330 56.456 56.100 0.043 0.000 0.809 95 R CB -2.049 28.138 30.300 -0.189 0.000 1.249 95 R HN 0.306 nan 8.270 nan 0.000 0.497 96 L N -0.341 120.975 121.223 0.155 0.000 2.313 96 L HA 0.058 4.398 4.340 0.000 0.000 0.214 96 L C 0.615 177.544 176.870 0.098 0.000 1.119 96 L CA 0.720 55.625 54.840 0.109 0.000 0.809 96 L CB 0.373 42.479 42.059 0.078 0.000 0.933 96 L HN -0.009 nan 8.230 nan 0.000 0.449 97 V N -0.630 119.360 119.914 0.127 0.000 2.760 97 V HA 0.593 4.713 4.120 0.000 0.000 0.309 97 V C -0.025 176.123 176.094 0.091 0.000 1.077 97 V CA -0.988 61.363 62.300 0.086 0.000 0.910 97 V CB 1.748 33.604 31.823 0.055 0.000 1.008 97 V HN 0.059 nan 8.190 nan 0.000 0.424 98 A N 5.746 128.545 122.820 -0.034 0.000 2.304 98 A HA 0.834 5.154 4.320 0.000 0.000 0.271 98 A C -2.574 174.868 177.584 -0.236 0.000 1.091 98 A CA -1.600 50.252 52.037 -0.308 0.000 0.812 98 A CB 0.097 18.933 19.000 -0.273 0.000 1.056 98 A HN 0.653 nan 8.150 nan 0.000 0.489 99 P HA 0.065 nan 4.420 nan 0.000 0.265 99 P C -0.171 177.006 177.300 -0.204 0.000 1.187 99 P CA 0.870 63.791 63.100 -0.298 0.000 0.766 99 P CB 0.040 31.545 31.700 -0.325 0.000 0.820 100 H N 0.224 119.268 119.070 -0.044 0.000 3.641 100 H HA -0.153 4.403 4.556 0.000 0.000 0.193 100 H C 1.401 176.719 175.328 -0.016 0.000 1.013 100 H CA 1.372 57.407 56.048 -0.023 0.000 1.212 100 H CB -2.098 27.647 29.762 -0.028 0.000 1.089 100 H HN 0.679 nan 8.280 nan 0.000 0.339 101 G N 0.271 109.087 108.800 0.025 0.000 2.880 101 G HA2 0.359 4.319 3.960 0.000 0.000 0.209 101 G HA3 0.359 4.319 3.960 0.000 0.000 0.209 101 G C 0.665 175.581 174.900 0.027 0.000 1.157 101 G CA 0.797 45.912 45.100 0.025 0.000 0.779 101 G HN 0.297 nan 8.290 nan 0.000 0.539 102 L N -3.830 117.409 121.223 0.027 0.000 2.403 102 L HA 0.601 4.941 4.340 0.000 0.000 0.253 102 L C -0.961 175.937 176.870 0.048 0.000 1.045 102 L CA -1.822 53.038 54.840 0.034 0.000 0.845 102 L CB 0.939 43.014 42.059 0.027 0.000 1.447 102 L HN -0.232 nan 8.230 nan 0.000 0.411 103 N N 0.722 119.453 118.700 0.051 0.000 2.402 103 N HA 0.475 5.216 4.740 0.000 0.000 0.252 103 N C 0.016 175.572 175.510 0.077 0.000 1.118 103 N CA 0.430 53.520 53.050 0.066 0.000 0.945 103 N CB 1.480 40.001 38.487 0.057 0.000 1.147 103 N HN 0.915 nan 8.380 nan 0.000 0.495 104 A N 2.556 125.437 122.820 0.102 0.000 2.507 104 A HA 0.393 4.713 4.320 0.000 0.000 0.270 104 A C 0.956 178.656 177.584 0.192 0.000 1.318 104 A CA -0.264 51.864 52.037 0.151 0.000 0.924 104 A CB -0.370 18.753 19.000 0.205 0.000 1.061 104 A HN 0.590 nan 8.150 nan 0.000 0.516 105 G N -2.518 106.367 108.800 0.143 0.000 2.562 105 G HA2 0.467 4.427 3.960 0.000 0.000 0.275 105 G HA3 0.467 4.427 3.960 0.000 0.000 0.275 105 G C 1.115 176.093 174.900 0.130 0.000 1.196 105 G CA 0.052 45.239 45.100 0.145 0.000 0.908 105 G HN 1.380 nan 8.290 nan 0.000 0.524 106 G N -0.958 107.926 108.800 0.139 0.000 2.175 106 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 106 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 106 G C 1.236 176.207 174.900 0.118 0.000 0.979 106 G CA 0.820 45.996 45.100 0.125 0.000 0.663 106 G HN 0.593 nan 8.290 nan 0.000 0.533 107 L N -1.336 119.965 121.223 0.130 0.000 2.109 107 L HA 0.106 4.446 4.340 0.000 0.000 0.207 107 L C 2.466 179.353 176.870 0.028 0.000 1.086 107 L CA 1.389 56.244 54.840 0.026 0.000 0.760 107 L CB -0.528 41.502 42.059 -0.047 0.000 0.910 107 L HN 0.265 nan 8.230 nan 0.000 0.437 108 F N 1.534 121.514 119.950 0.050 0.000 2.115 108 F HA -0.226 4.301 4.527 0.000 0.000 0.300 108 F C 2.205 178.009 175.800 0.008 0.000 1.092 108 F CA 1.767 59.802 58.000 0.059 0.000 1.245 108 F CB -0.547 38.527 39.000 0.124 0.000 0.995 108 F HN 0.003 nan 8.300 nan 0.000 0.481 109 G N -1.065 107.786 108.800 0.085 0.000 2.448 109 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 109 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 109 G C 1.581 176.424 174.900 -0.094 0.000 1.135 109 G CA 0.973 46.065 45.100 -0.014 0.000 0.784 109 G HN 0.370 nan 8.290 nan 0.000 0.543 110 V N 0.260 120.119 119.914 -0.091 0.000 2.949 110 V HA 0.300 4.420 4.120 0.000 0.000 0.245 110 V C 1.245 177.254 176.094 -0.141 0.000 1.086 110 V CA 0.152 62.397 62.300 -0.092 0.000 1.097 110 V CB -0.004 31.790 31.823 -0.049 0.000 0.762 110 V HN 0.150 nan 8.190 nan 0.000 0.470 111 L N 0.445 121.539 121.223 -0.216 0.000 2.395 111 L HA 0.279 4.619 4.340 0.000 0.000 0.269 111 L C 0.473 177.212 176.870 -0.219 0.000 1.133 111 L CA 0.092 54.793 54.840 -0.232 0.000 0.812 111 L CB 1.123 42.929 42.059 -0.422 0.000 1.125 111 L HN 0.103 nan 8.230 nan 0.000 0.452 112 T N 1.528 115.997 114.554 -0.142 0.000 2.897 112 T HA 0.078 4.428 4.350 0.000 0.000 0.294 112 T C 0.147 174.762 174.700 -0.142 0.000 1.004 112 T CA -0.409 61.604 62.100 -0.145 0.000 1.106 112 T CB 0.567 69.359 68.868 -0.126 0.000 0.949 112 T HN 0.394 nan 8.240 nan 0.000 0.520 113 N N 2.328 120.937 118.700 -0.151 0.000 2.452 113 N HA 0.222 4.962 4.740 0.000 0.000 0.266 113 N C -1.080 174.319 175.510 -0.185 0.000 1.175 113 N CA -0.013 52.967 53.050 -0.116 0.000 0.945 113 N CB 0.355 38.786 38.487 -0.094 0.000 1.063 113 N HN 0.282 nan 8.380 nan 0.000 0.472 114 V N 3.474 123.232 119.914 -0.260 0.000 2.680 114 V HA 0.340 4.460 4.120 0.000 0.000 0.309 114 V C -0.230 175.437 176.094 -0.713 0.000 1.052 114 V CA -0.985 60.945 62.300 -0.616 0.000 0.908 114 V CB 2.029 33.142 31.823 -1.184 0.000 1.001 114 V HN 0.348 nan 8.190 nan 0.000 0.431 115 V N 3.461 122.986 119.914 -0.649 0.000 2.353 115 V HA 0.231 4.351 4.120 0.000 0.000 0.264 115 V C -0.642 175.141 176.094 -0.518 0.000 1.049 115 V CA -0.403 61.544 62.300 -0.589 0.000 0.896 115 V CB 0.088 31.387 31.823 -0.874 0.000 1.025 115 V HN 0.855 nan 8.190 nan 0.000 0.475 116 W N 3.998 125.260 121.300 -0.063 0.000 2.335 116 W HA 0.555 5.215 4.660 0.000 0.000 0.306 116 W C 0.831 177.338 176.519 -0.019 0.000 1.216 116 W CA -0.332 57.042 57.345 0.047 0.000 1.237 116 W CB 1.217 30.776 29.460 0.164 0.000 1.243 116 W HN 0.626 nan 8.180 nan 0.000 0.493 117 T N -0.971 113.669 114.554 0.145 0.000 2.888 117 T HA 0.208 4.558 4.350 0.000 0.000 0.288 117 T C 0.912 175.539 174.700 -0.121 0.000 1.063 117 T CA -0.939 61.111 62.100 -0.083 0.000 1.010 117 T CB 1.361 70.289 68.868 0.100 0.000 1.214 117 T HN 0.454 nan 8.240 nan 0.000 0.533 118 N N -0.030 118.485 118.700 -0.310 0.000 2.571 118 N HA -0.114 4.626 4.740 0.000 0.000 0.189 118 N C 0.709 176.051 175.510 -0.281 0.000 1.154 118 N CA 0.721 53.657 53.050 -0.190 0.000 0.907 118 N CB -0.607 37.739 38.487 -0.235 0.000 0.977 118 N HN 0.736 nan 8.380 nan 0.000 0.449 119 H N -0.826 118.262 119.070 0.031 0.000 2.672 119 H HA 0.361 4.917 4.556 0.000 0.000 0.277 119 H C 1.051 176.412 175.328 0.055 0.000 1.074 119 H CA 0.518 56.590 56.048 0.040 0.000 1.173 119 H CB 0.760 30.539 29.762 0.028 0.000 1.558 119 H HN 0.423 nan 8.280 nan 0.000 0.539 120 G N 1.727 110.623 108.800 0.160 0.000 2.434 120 G HA2 -0.164 3.796 3.960 0.000 0.000 0.671 120 G HA3 -0.164 3.796 3.960 0.000 0.000 0.671 120 G C -3.034 171.953 174.900 0.145 0.000 1.280 120 G CA -1.235 43.956 45.100 0.153 0.000 0.975 120 G HN -0.069 nan 8.290 nan 0.000 0.510 121 P HA 0.533 nan 4.420 nan 0.000 0.271 121 P C -0.160 177.072 177.300 -0.113 0.000 1.216 121 P CA -0.224 62.814 63.100 -0.104 0.000 0.776 121 P CB 0.960 32.555 31.700 -0.174 0.000 0.881 122 C N 1.781 120.964 119.300 -0.195 0.000 2.889 122 C HA 0.786 5.246 4.460 0.000 0.000 0.307 122 C C 0.602 175.489 174.990 -0.171 0.000 1.251 122 C CA -0.501 58.469 59.018 -0.080 0.000 1.593 122 C CB 1.745 29.570 27.740 0.142 0.000 2.104 122 C HN 0.651 nan 8.230 nan 0.000 0.476 123 A N 0.968 123.742 122.820 -0.077 0.000 2.332 123 A HA 0.598 4.918 4.320 0.000 0.000 0.258 123 A C 0.896 178.444 177.584 -0.060 0.000 1.087 123 A CA -0.260 51.717 52.037 -0.099 0.000 0.802 123 A CB 0.077 19.044 19.000 -0.056 0.000 1.042 123 A HN 0.850 nan 8.150 nan 0.000 0.489 124 I N 0.071 120.587 120.570 -0.091 0.000 2.353 124 I HA -0.110 4.060 4.170 0.000 0.000 0.248 124 I C 0.149 176.290 176.117 0.040 0.000 1.119 124 I CA 0.678 61.949 61.300 -0.049 0.000 1.417 124 I CB -0.202 37.757 38.000 -0.068 0.000 1.078 124 I HN 0.542 nan 8.210 nan 0.000 0.421 125 D N 1.643 122.051 120.400 0.013 0.000 2.425 125 D HA 0.113 4.753 4.640 0.000 0.000 0.247 125 D C 1.099 177.426 176.300 0.044 0.000 1.147 125 D CA 1.104 55.117 54.000 0.021 0.000 0.879 125 D CB 0.954 41.752 40.800 -0.003 0.000 1.179 125 D HN 0.414 nan 8.370 nan 0.000 0.456 126 G N 2.412 111.235 108.800 0.039 0.000 2.168 126 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 126 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 126 G C 0.677 175.588 174.900 0.019 0.000 0.997 126 G CA 0.390 45.499 45.100 0.015 0.000 0.708 126 G HN 0.559 nan 8.290 nan 0.000 0.520 127 F N 0.844 120.767 119.950 -0.045 0.000 2.171 127 F HA -0.007 4.520 4.527 0.000 0.000 0.300 127 F C 2.398 178.173 175.800 -0.042 0.000 1.090 127 F CA 2.017 59.988 58.000 -0.049 0.000 1.293 127 F CB 0.201 39.170 39.000 -0.051 0.000 1.013 127 F HN 0.219 nan 8.300 nan 0.000 0.486 128 E N 0.571 120.695 120.200 -0.127 0.000 2.106 128 E HA -0.167 4.183 4.350 0.000 0.000 0.192 128 E C 2.376 178.825 176.600 -0.252 0.000 0.984 128 E CA 1.092 57.377 56.400 -0.191 0.000 0.806 128 E CB -0.816 28.858 29.700 -0.044 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.458 129 A N 0.930 123.636 122.820 -0.189 0.000 1.898 129 A HA -0.111 4.209 4.320 0.000 0.000 0.216 129 A C 2.618 180.064 177.584 -0.230 0.000 1.181 129 A CA 1.257 53.194 52.037 -0.165 0.000 0.620 129 A CB -0.656 18.281 19.000 -0.105 0.000 0.819 129 A HN 0.131 nan 8.150 nan 0.000 0.442 130 V N 0.246 119.979 119.914 -0.302 0.000 2.287 130 V HA -0.286 3.835 4.120 0.000 0.000 0.248 130 V C 2.676 178.497 176.094 -0.455 0.000 1.053 130 V CA 2.358 64.454 62.300 -0.340 0.000 1.027 130 V CB -0.791 30.848 31.823 -0.307 0.000 0.646 130 V HN 0.659 nan 8.190 nan 0.000 0.447 131 R N 0.117 120.183 120.500 -0.723 0.000 2.083 131 R HA -0.199 4.141 4.340 0.000 0.000 0.237 131 R C 2.251 178.369 176.300 -0.304 0.000 1.137 131 R CA 1.864 57.614 56.100 -0.583 0.000 0.951 131 R CB -0.440 29.492 30.300 -0.614 0.000 0.851 131 R HN 0.500 nan 8.270 nan 0.000 0.434 132 A N 0.781 123.452 122.820 -0.249 0.000 1.969 132 A HA -0.109 4.212 4.320 0.000 0.000 0.218 132 A C 2.133 179.628 177.584 -0.149 0.000 1.169 132 A CA 1.049 52.990 52.037 -0.160 0.000 0.635 132 A CB -0.297 18.628 19.000 -0.124 0.000 0.810 132 A HN 0.336 nan 8.150 nan 0.000 0.445 133 R N -0.724 119.672 120.500 -0.174 0.000 2.075 133 R HA 0.100 4.440 4.340 0.000 0.000 0.226 133 R C 1.954 178.151 176.300 -0.173 0.000 1.114 133 R CA 1.105 57.117 56.100 -0.147 0.000 0.972 133 R CB -0.429 29.787 30.300 -0.140 0.000 0.869 133 R HN 0.472 nan 8.270 nan 0.000 0.437 134 L N 0.321 121.401 121.223 -0.238 0.000 2.131 134 L HA -0.140 4.200 4.340 0.000 0.000 0.210 134 L C 2.493 179.208 176.870 -0.257 0.000 1.092 134 L CA 1.144 55.776 54.840 -0.346 0.000 0.759 134 L CB -0.321 41.444 42.059 -0.490 0.000 0.903 134 L HN 0.143 nan 8.230 nan 0.000 0.435 135 R N 0.046 120.450 120.500 -0.159 0.000 2.241 135 R HA -0.126 4.214 4.340 0.000 0.000 0.224 135 R C 2.252 178.518 176.300 -0.057 0.000 1.101 135 R CA 0.774 56.827 56.100 -0.078 0.000 0.995 135 R CB -0.109 30.154 30.300 -0.062 0.000 0.870 135 R HN 0.395 nan 8.270 nan 0.000 0.463 136 R N -0.217 120.238 120.500 -0.076 0.000 2.193 136 R HA -0.117 4.223 4.340 0.000 0.000 0.229 136 R C 1.874 178.155 176.300 -0.031 0.000 1.110 136 R CA 1.139 57.208 56.100 -0.051 0.000 0.988 136 R CB -0.076 30.189 30.300 -0.059 0.000 0.871 136 R HN 0.205 nan 8.270 nan 0.000 0.458 137 R N -0.304 120.173 120.500 -0.038 0.000 2.223 137 R HA 0.159 4.499 4.340 0.000 0.000 0.198 137 R C 0.777 177.126 176.300 0.081 0.000 0.984 137 R CA 0.552 56.667 56.100 0.024 0.000 1.018 137 R CB 0.797 31.119 30.300 0.038 0.000 0.945 137 R HN 0.272 nan 8.270 nan 0.000 0.479 138 G N 0.506 109.351 108.800 0.074 0.000 2.350 138 G HA2 -0.033 3.927 3.960 0.000 0.000 0.282 138 G HA3 -0.033 3.927 3.960 0.000 0.000 0.282 138 G C -3.007 171.956 174.900 0.106 0.000 1.314 138 G CA -1.235 43.916 45.100 0.086 0.000 0.915 138 G HN -0.226 nan 8.290 nan 0.000 0.499 139 P HA 0.445 nan 4.420 nan 0.000 0.269 139 P C -0.353 177.032 177.300 0.142 0.000 1.215 139 P CA -0.173 62.975 63.100 0.081 0.000 0.780 139 P CB 1.194 32.925 31.700 0.052 0.000 0.898 140 V N 2.844 122.820 119.914 0.104 0.000 2.378 140 V HA 0.307 4.427 4.120 0.000 0.000 0.288 140 V C 0.162 176.301 176.094 0.076 0.000 1.016 140 V CA -0.118 62.266 62.300 0.141 0.000 0.840 140 V CB 1.484 33.363 31.823 0.093 0.000 0.994 140 V HN 0.500 nan 8.190 nan 0.000 0.431 141 T N 4.592 119.150 114.554 0.006 0.000 2.792 141 T HA 0.514 4.864 4.350 0.000 0.000 0.280 141 T C -0.349 174.206 174.700 -0.242 0.000 0.990 141 T CA -0.362 61.677 62.100 -0.101 0.000 0.960 141 T CB 1.649 70.428 68.868 -0.148 0.000 0.939 141 T HN 0.296 nan 8.240 nan 0.000 0.439 142 V N 4.840 124.675 119.914 -0.131 0.000 2.350 142 V HA 0.232 4.352 4.120 0.000 0.000 0.276 142 V C 0.160 176.214 176.094 -0.066 0.000 1.028 142 V CA -0.459 61.760 62.300 -0.135 0.000 0.860 142 V CB 0.699 32.493 31.823 -0.050 0.000 0.990 142 V HN 0.979 nan 8.190 nan 0.000 0.453 143 Y N 3.462 123.839 120.300 0.127 0.000 2.337 143 Y HA 0.349 4.900 4.550 0.000 0.000 0.293 143 Y C 1.483 177.461 175.900 0.130 0.000 1.123 143 Y CA 0.469 58.639 58.100 0.116 0.000 1.201 143 Y CB 0.484 39.016 38.460 0.119 0.000 1.011 143 Y HN 0.715 nan 8.280 nan 0.000 0.545 144 G N -0.899 108.100 108.800 0.331 0.000 2.466 144 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 144 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 144 G C -2.242 172.848 174.900 0.316 0.000 1.460 144 G CA -0.729 44.545 45.100 0.290 0.000 0.791 144 G HN -0.263 nan 8.290 nan 0.000 0.505 145 V N 1.543 121.592 119.914 0.226 0.000 2.380 145 V HA 0.719 4.839 4.120 0.000 0.000 0.286 145 V C -0.865 175.352 176.094 0.205 0.000 1.015 145 V CA -0.339 62.034 62.300 0.122 0.000 0.834 145 V CB 1.224 33.045 31.823 -0.003 0.000 1.009 145 V HN 0.933 nan 8.190 nan 0.000 0.428 146 D N 2.479 123.067 120.400 0.312 0.000 2.755 146 D HA 0.294 4.934 4.640 0.000 0.000 0.277 146 D C 0.382 176.923 176.300 0.400 0.000 1.261 146 D CA -0.640 53.570 54.000 0.350 0.000 0.759 146 D CB 1.904 42.946 40.800 0.404 0.000 1.279 146 D HN 0.229 nan 8.370 nan 0.000 0.420 147 K N -0.121 120.442 120.400 0.271 0.000 2.365 147 K HA 0.171 4.491 4.320 0.000 0.000 0.197 147 K C -0.010 176.512 176.600 -0.130 0.000 1.042 147 K CA 0.682 56.975 56.287 0.010 0.000 0.987 147 K CB 0.221 32.596 32.500 -0.209 0.000 0.779 147 K HN 0.160 nan 8.250 nan 0.000 0.484 148 F N 1.215 121.279 119.950 0.190 0.000 2.507 148 F HA 0.319 4.846 4.527 0.000 0.000 0.325 148 F C -2.046 173.680 175.800 -0.124 0.000 1.116 148 F CA -2.760 55.245 58.000 0.008 0.000 0.930 148 F CB 1.514 40.494 39.000 -0.033 0.000 1.146 148 F HN -0.144 nan 8.300 nan 0.000 0.447 149 P HA 0.422 nan 4.420 nan 0.000 0.321 149 P C -1.090 176.058 177.300 -0.253 0.000 1.304 149 P CA -0.810 61.873 63.100 -0.695 0.000 0.759 149 P CB 1.074 32.183 31.700 -0.985 0.000 1.385 150 R N -0.086 120.290 120.500 -0.206 0.000 2.254 150 R HA 0.337 4.677 4.340 0.000 0.000 0.318 150 R C 1.556 177.872 176.300 0.028 0.000 1.031 150 R CA -0.397 55.653 56.100 -0.083 0.000 0.905 150 R CB 0.602 30.826 30.300 -0.126 0.000 1.050 150 R HN 0.480 nan 8.270 nan 0.000 0.456 151 M N 3.425 123.026 119.600 0.002 0.000 2.082 151 M HA -0.207 4.273 4.480 0.000 0.000 0.258 151 M C 1.627 177.972 176.300 0.074 0.000 1.069 151 M CA 2.172 57.491 55.300 0.033 0.000 1.102 151 M CB 0.047 32.628 32.600 -0.033 0.000 1.336 151 M HN 0.589 nan 8.290 nan 0.000 0.404 152 V N -2.457 117.451 119.914 -0.010 0.000 3.026 152 V HA -0.165 3.955 4.120 0.000 0.000 0.265 152 V C 0.975 177.018 176.094 -0.085 0.000 1.121 152 V CA 1.839 64.111 62.300 -0.047 0.000 1.142 152 V CB -1.208 30.566 31.823 -0.083 0.000 0.730 152 V HN 0.360 nan 8.190 nan 0.000 0.503 153 D N -1.050 119.290 120.400 -0.100 0.000 2.349 153 D HA 0.070 4.710 4.640 0.000 0.000 0.224 153 D C 1.306 177.204 176.300 -0.670 0.000 1.029 153 D CA 0.977 54.770 54.000 -0.345 0.000 0.879 153 D CB 0.149 40.732 40.800 -0.361 0.000 0.906 153 D HN 0.694 nan 8.370 nan 0.000 0.528 154 Y N -1.149 119.101 120.300 -0.082 0.000 2.701 154 Y HA 0.253 4.803 4.550 0.000 0.000 0.275 154 Y C 0.511 176.561 175.900 0.250 0.000 1.133 154 Y CA -0.237 57.927 58.100 0.108 0.000 1.241 154 Y CB 1.286 39.812 38.460 0.112 0.000 1.389 154 Y HN -0.244 nan 8.280 nan 0.000 0.486 155 V N 0.531 120.576 119.914 0.219 0.000 2.969 155 V HA 0.559 4.679 4.120 0.000 0.000 0.304 155 V C -1.749 174.333 176.094 -0.020 0.000 1.192 155 V CA -0.928 61.427 62.300 0.092 0.000 0.962 155 V CB 2.201 33.955 31.823 -0.116 0.000 1.045 155 V HN -0.229 nan 8.190 nan 0.000 0.428 156 V N 8.535 128.425 119.914 -0.039 0.000 2.311 156 V HA 0.476 4.596 4.120 0.000 0.000 0.275 156 V C -1.935 174.105 176.094 -0.090 0.000 1.022 156 V CA -1.173 61.089 62.300 -0.064 0.000 0.830 156 V CB 1.267 33.062 31.823 -0.047 0.000 1.012 156 V HN 0.883 nan 8.190 nan 0.000 0.452 157 P HA 0.291 nan 4.420 nan 0.000 0.277 157 P C 0.003 177.251 177.300 -0.088 0.000 1.240 157 P CA -0.152 62.870 63.100 -0.130 0.000 0.798 157 P CB 0.692 32.298 31.700 -0.156 0.000 0.979 158 T N -3.127 111.384 114.554 -0.071 0.000 2.904 158 T HA 0.459 4.809 4.350 0.000 0.000 0.290 158 T C 1.064 175.735 174.700 -0.049 0.000 1.018 158 T CA 0.171 62.242 62.100 -0.048 0.000 1.075 158 T CB 0.363 69.212 68.868 -0.031 0.000 0.986 158 T HN 0.836 nan 8.240 nan 0.000 0.523 159 G N 0.229 109.006 108.800 -0.039 0.000 2.160 159 G HA2 -0.104 3.856 3.960 0.000 0.000 0.251 159 G HA3 -0.104 3.856 3.960 0.000 0.000 0.251 159 G C 0.076 174.950 174.900 -0.043 0.000 1.008 159 G CA 0.268 45.346 45.100 -0.035 0.000 0.724 159 G HN 1.977 nan 8.290 nan 0.000 0.514 160 V N -3.712 116.172 119.914 -0.050 0.000 2.914 160 V HA 0.945 5.065 4.120 0.000 0.000 0.314 160 V C -0.104 175.957 176.094 -0.054 0.000 1.084 160 V CA -1.713 60.553 62.300 -0.056 0.000 0.963 160 V CB 1.891 33.670 31.823 -0.073 0.000 1.025 160 V HN 0.347 nan 8.190 nan 0.000 0.432 161 R N 2.997 123.464 120.500 -0.055 0.000 2.711 161 R HA 0.788 5.128 4.340 0.000 0.000 0.284 161 R C -1.299 174.955 176.300 -0.077 0.000 0.968 161 R CA -0.768 55.295 56.100 -0.061 0.000 0.924 161 R CB 2.347 32.617 30.300 -0.050 0.000 1.162 161 R HN 0.814 nan 8.270 nan 0.000 0.465 162 I N 1.908 122.423 120.570 -0.092 0.000 2.503 162 I HA 0.187 4.357 4.170 0.000 0.000 0.282 162 I C 0.682 176.706 176.117 -0.155 0.000 1.059 162 I CA -0.296 60.936 61.300 -0.113 0.000 1.081 162 I CB 2.007 39.947 38.000 -0.100 0.000 1.210 162 I HN 0.793 nan 8.210 nan 0.000 0.450 163 A N 3.874 126.551 122.820 -0.239 0.000 1.898 163 A HA -0.091 4.229 4.320 0.000 0.000 0.216 163 A C 0.824 178.185 177.584 -0.372 0.000 1.181 163 A CA 1.505 53.295 52.037 -0.411 0.000 0.620 163 A CB -0.066 18.404 19.000 -0.884 0.000 0.819 163 A HN 0.691 nan 8.150 nan 0.000 0.442 164 D N -1.549 118.681 120.400 -0.284 0.000 2.421 164 D HA 0.555 5.195 4.640 0.000 0.000 0.254 164 D C 0.358 176.605 176.300 -0.088 0.000 1.238 164 D CA 0.200 54.117 54.000 -0.138 0.000 0.919 164 D CB 1.216 41.983 40.800 -0.056 0.000 1.152 164 D HN 0.074 nan 8.370 nan 0.000 0.552 165 A N 3.300 126.066 122.820 -0.090 0.000 2.239 165 A HA -0.044 4.276 4.320 0.000 0.000 0.209 165 A C 1.399 178.946 177.584 -0.063 0.000 1.171 165 A CA 0.381 52.369 52.037 -0.082 0.000 0.768 165 A CB -0.044 18.897 19.000 -0.099 0.000 0.790 165 A HN 0.463 nan 8.150 nan 0.000 0.478 166 D N 0.343 120.715 120.400 -0.048 0.000 2.311 166 D HA -0.117 4.523 4.640 0.000 0.000 0.212 166 D C 1.488 177.819 176.300 0.051 0.000 0.972 166 D CA 0.827 54.819 54.000 -0.014 0.000 0.887 166 D CB -0.048 40.756 40.800 0.006 0.000 0.915 166 D HN 0.375 nan 8.370 nan 0.000 0.497 167 R N 0.044 120.582 120.500 0.063 0.000 2.427 167 R HA 0.194 4.534 4.340 0.000 0.000 0.262 167 R C -0.279 176.094 176.300 0.123 0.000 0.943 167 R CA -0.021 56.191 56.100 0.187 0.000 1.081 167 R CB 1.219 31.622 30.300 0.170 0.000 1.166 167 R HN -0.008 nan 8.270 nan 0.000 0.534 168 V N 1.981 121.898 119.914 0.006 0.000 2.409 168 V HA 0.319 4.439 4.120 0.000 0.000 0.290 168 V C 0.334 176.386 176.094 -0.069 0.000 1.017 168 V CA -0.863 61.373 62.300 -0.106 0.000 0.841 168 V CB 2.201 33.956 31.823 -0.113 0.000 1.003 168 V HN 0.081 nan 8.190 nan 0.000 0.426 169 R N 2.408 122.852 120.500 -0.092 0.000 2.594 169 R HA 0.345 4.685 4.340 0.000 0.000 0.272 169 R C -0.208 176.070 176.300 -0.037 0.000 1.074 169 R CA -0.716 55.369 56.100 -0.025 0.000 1.105 169 R CB 0.821 31.111 30.300 -0.018 0.000 1.008 169 R HN 0.566 nan 8.270 nan 0.000 0.472 170 L N 1.978 123.184 121.223 -0.028 0.000 2.525 170 L HA 0.070 4.410 4.340 0.000 0.000 0.278 170 L C 1.125 177.993 176.870 -0.004 0.000 1.218 170 L CA 2.091 56.887 54.840 -0.073 0.000 0.878 170 L CB 0.597 42.516 42.059 -0.233 0.000 1.127 170 L HN 0.933 nan 8.230 nan 0.000 0.492 171 G N 2.628 111.428 108.800 -0.000 0.000 2.218 171 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 171 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 171 G C 0.346 175.279 174.900 0.055 0.000 0.994 171 G CA 0.093 45.239 45.100 0.077 0.000 0.637 171 G HN 1.233 nan 8.290 nan 0.000 0.505 172 A N 0.791 123.605 122.820 -0.009 0.000 2.388 172 A HA 0.586 4.906 4.320 0.000 0.000 0.257 172 A C 0.081 177.669 177.584 0.007 0.000 1.095 172 A CA 0.203 52.209 52.037 -0.051 0.000 0.791 172 A CB 0.265 19.189 19.000 -0.126 0.000 1.029 172 A HN 0.855 nan 8.150 nan 0.000 0.489 173 H N 3.277 122.296 119.070 -0.086 0.000 2.685 173 H HA 0.496 5.052 4.556 0.000 0.000 0.307 173 H C -1.733 173.556 175.328 -0.065 0.000 1.017 173 H CA -0.438 55.574 56.048 -0.059 0.000 1.237 173 H CB 0.507 30.239 29.762 -0.050 0.000 1.409 173 H HN 0.537 nan 8.280 nan 0.000 0.488 174 L N 5.126 126.214 121.223 -0.224 0.000 2.318 174 L HA 0.472 4.812 4.340 0.000 0.000 0.277 174 L C 0.637 177.390 176.870 -0.196 0.000 1.008 174 L CA -0.849 53.906 54.840 -0.142 0.000 0.846 174 L CB 1.388 43.378 42.059 -0.115 0.000 1.220 174 L HN 0.556 nan 8.230 nan 0.000 0.423 175 A N 5.064 127.818 122.820 -0.109 0.000 2.406 175 A HA 0.521 4.841 4.320 0.000 0.000 0.243 175 A C -2.301 175.247 177.584 -0.061 0.000 1.082 175 A CA -1.017 50.972 52.037 -0.080 0.000 0.786 175 A CB -0.310 18.709 19.000 0.031 0.000 1.029 175 A HN 0.424 nan 8.150 nan 0.000 0.495 176 P HA 0.255 nan 4.420 nan 0.000 0.266 176 P C 0.968 178.252 177.300 -0.026 0.000 1.195 176 P CA 1.901 64.978 63.100 -0.038 0.000 0.768 176 P CB 0.595 32.279 31.700 -0.027 0.000 0.838 177 G N 1.132 109.916 108.800 -0.027 0.000 2.195 177 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 177 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 177 G C 0.301 175.187 174.900 -0.023 0.000 0.984 177 G CA -0.020 45.068 45.100 -0.020 0.000 0.633 177 G HN 0.604 nan 8.290 nan 0.000 0.525 178 T N 1.862 116.398 114.554 -0.031 0.000 2.869 178 T HA 0.562 4.912 4.350 0.000 0.000 0.295 178 T C 0.096 174.773 174.700 -0.039 0.000 0.987 178 T CA 0.789 62.869 62.100 -0.033 0.000 1.109 178 T CB 1.441 70.285 68.868 -0.040 0.000 0.932 178 T HN 0.205 nan 8.240 nan 0.000 0.518 179 T N 2.992 117.526 114.554 -0.034 0.000 2.812 179 T HA 0.465 4.816 4.350 0.000 0.000 0.282 179 T C -0.417 174.258 174.700 -0.041 0.000 0.990 179 T CA -0.528 61.549 62.100 -0.039 0.000 0.960 179 T CB 1.140 69.992 68.868 -0.027 0.000 0.948 179 T HN 0.310 nan 8.240 nan 0.000 0.438 180 V N 5.438 125.318 119.914 -0.057 0.000 2.347 180 V HA 0.405 4.525 4.120 0.000 0.000 0.280 180 V C 0.233 176.286 176.094 -0.068 0.000 1.021 180 V CA -0.807 61.459 62.300 -0.057 0.000 0.847 180 V CB 1.100 32.880 31.823 -0.073 0.000 0.990 180 V HN 0.794 nan 8.190 nan 0.000 0.444 181 M N 2.542 122.123 119.600 -0.030 0.000 2.219 181 M HA 0.359 4.839 4.480 0.000 0.000 0.280 181 M C 1.493 177.786 176.300 -0.011 0.000 1.189 181 M CA -0.147 55.145 55.300 -0.012 0.000 1.010 181 M CB 0.122 32.772 32.600 0.082 0.000 1.422 181 M HN 0.685 nan 8.290 nan 0.000 0.504 182 H N -0.346 118.728 119.070 0.008 0.000 2.421 182 H HA -0.121 4.435 4.556 0.000 0.000 0.298 182 H C 1.430 176.773 175.328 0.025 0.000 1.087 182 H CA 1.610 57.666 56.048 0.013 0.000 1.330 182 H CB -0.037 29.730 29.762 0.009 0.000 1.388 182 H HN 0.532 nan 8.280 nan 0.000 0.526 183 E N 0.969 121.265 120.200 0.160 0.000 2.442 183 E HA 0.082 4.432 4.350 0.000 0.000 0.195 183 E C 1.024 177.682 176.600 0.096 0.000 1.030 183 E CA 0.192 56.654 56.400 0.103 0.000 0.869 183 E CB -0.067 29.678 29.700 0.076 0.000 0.857 183 E HN 0.436 nan 8.360 nan 0.000 0.505 184 G N 0.125 108.974 108.800 0.082 0.000 2.569 184 G HA2 0.307 4.267 3.960 0.000 0.000 0.249 184 G HA3 0.307 4.267 3.960 0.000 0.000 0.249 184 G C -0.997 173.990 174.900 0.145 0.000 1.216 184 G CA -0.247 44.899 45.100 0.076 0.000 0.845 184 G HN 0.178 nan 8.290 nan 0.000 0.568 185 F N 0.959 120.893 119.950 -0.027 0.000 2.604 185 F HA 0.555 5.082 4.527 0.000 0.000 0.316 185 F C -1.241 174.532 175.800 -0.044 0.000 1.136 185 F CA -1.064 56.916 58.000 -0.033 0.000 0.989 185 F CB 1.924 40.908 39.000 -0.027 0.000 1.258 185 F HN 0.425 nan 8.300 nan 0.000 0.451 186 V N 5.947 125.201 119.914 -1.100 0.000 2.483 186 V HA 0.396 4.516 4.120 0.000 0.000 0.297 186 V C -0.249 175.144 176.094 -1.169 0.000 1.027 186 V CA -0.843 60.911 62.300 -0.910 0.000 0.855 186 V CB 1.343 32.916 31.823 -0.416 0.000 0.995 186 V HN 0.852 nan 8.190 nan 0.000 0.424 187 N N 2.002 120.120 118.700 -0.970 0.000 2.366 187 N HA 0.310 5.050 4.740 0.000 0.000 0.277 187 N C -0.421 174.883 175.510 -0.343 0.000 1.275 187 N CA -0.349 52.368 53.050 -0.554 0.000 0.964 187 N CB 0.823 39.124 38.487 -0.310 0.000 1.167 187 N HN 0.658 nan 8.380 nan 0.000 0.568 188 Y N -0.212 119.903 120.300 -0.308 0.000 2.299 188 Y HA 0.205 4.755 4.550 0.000 0.000 0.335 188 Y C 0.833 176.629 175.900 -0.174 0.000 1.287 188 Y CA -0.923 57.044 58.100 -0.221 0.000 1.424 188 Y CB -0.048 38.282 38.460 -0.217 0.000 1.326 188 Y HN 0.703 nan 8.280 nan 0.000 0.567 189 N N -0.287 118.401 118.700 -0.019 0.000 2.727 189 N HA -0.170 4.570 4.740 0.000 0.000 0.249 189 N C -1.443 173.891 175.510 -0.294 0.000 1.048 189 N CA 0.960 53.912 53.050 -0.164 0.000 0.714 189 N CB -1.220 37.166 38.487 -0.168 0.000 0.959 189 N HN 1.243 nan 8.380 nan 0.000 0.544 190 A N -1.664 121.032 122.820 -0.207 0.000 2.601 190 A HA 0.911 5.231 4.320 0.000 0.000 0.291 190 A C 0.672 178.187 177.584 -0.115 0.000 1.075 190 A CA 0.290 52.212 52.037 -0.192 0.000 0.671 190 A CB 1.078 19.931 19.000 -0.245 0.000 1.277 190 A HN 1.310 nan 8.150 nan 0.000 0.417 191 G N -0.864 107.884 108.800 -0.087 0.000 2.288 191 G HA2 0.577 4.537 3.960 0.000 0.000 0.227 191 G HA3 0.577 4.537 3.960 0.000 0.000 0.227 191 G C -0.217 174.687 174.900 0.006 0.000 1.339 191 G CA 0.786 45.865 45.100 -0.036 0.000 1.057 191 G HN 2.297 nan 8.290 nan 0.000 0.470 192 T N -0.880 113.720 114.554 0.076 0.000 2.912 192 T HA 0.714 5.064 4.350 0.000 0.000 0.288 192 T C 1.000 175.783 174.700 0.138 0.000 1.030 192 T CA -0.506 61.632 62.100 0.063 0.000 1.020 192 T CB 1.887 70.770 68.868 0.025 0.000 1.056 192 T HN 0.683 nan 8.240 nan 0.000 0.480 193 L N 0.801 122.069 121.223 0.076 0.000 2.556 193 L HA 0.449 4.789 4.340 0.000 0.000 0.226 193 L C 1.394 178.309 176.870 0.075 0.000 1.089 193 L CA 0.081 54.976 54.840 0.092 0.000 0.864 193 L CB -0.154 41.922 42.059 0.029 0.000 1.067 193 L HN 0.976 nan 8.230 nan 0.000 0.477 194 G N -0.563 108.264 108.800 0.044 0.000 3.107 194 G HA2 0.633 4.593 3.960 0.000 0.000 0.233 194 G HA3 0.633 4.593 3.960 0.000 0.000 0.233 194 G C -1.453 173.454 174.900 0.010 0.000 1.168 194 G CA 0.061 45.176 45.100 0.025 0.000 0.801 194 G HN -0.028 nan 8.290 nan 0.000 0.605 195 A N -0.091 122.731 122.820 0.003 0.000 2.302 195 A HA 0.732 5.052 4.320 0.000 0.000 0.295 195 A C -0.058 177.523 177.584 -0.005 0.000 1.235 195 A CA -0.011 52.023 52.037 -0.004 0.000 0.876 195 A CB 0.262 19.260 19.000 -0.005 0.000 1.133 195 A HN 0.798 nan 8.150 nan 0.000 0.533 196 S N 1.300 116.995 115.700 -0.009 0.000 2.546 196 S HA 0.549 5.019 4.470 0.000 0.000 0.274 196 S C -0.671 173.921 174.600 -0.014 0.000 1.121 196 S CA -0.533 57.661 58.200 -0.010 0.000 0.887 196 S CB 1.475 64.668 63.200 -0.011 0.000 1.094 196 S HN 0.809 nan 8.310 nan 0.000 0.474 197 M N 3.670 123.263 119.600 -0.011 0.000 2.077 197 M HA 0.454 4.934 4.480 0.000 0.000 0.348 197 M C -1.562 174.732 176.300 -0.011 0.000 1.252 197 M CA -0.260 55.034 55.300 -0.009 0.000 1.096 197 M CB 0.145 32.743 32.600 -0.004 0.000 1.568 197 M HN 0.330 nan 8.290 nan 0.000 0.456 198 V N 6.829 126.735 119.914 -0.015 0.000 2.311 198 V HA 0.331 4.451 4.120 0.000 0.000 0.275 198 V C 0.098 176.191 176.094 -0.001 0.000 1.022 198 V CA -0.276 62.014 62.300 -0.015 0.000 0.830 198 V CB 0.556 32.359 31.823 -0.033 0.000 1.012 198 V HN 0.927 nan 8.190 nan 0.000 0.452 199 E N 2.899 123.105 120.200 0.010 0.000 2.630 199 E HA 0.355 4.705 4.350 0.000 0.000 0.218 199 E C 0.854 177.475 176.600 0.034 0.000 0.977 199 E CA 0.032 56.449 56.400 0.028 0.000 1.038 199 E CB 1.600 31.317 29.700 0.029 0.000 1.051 199 E HN 0.755 nan 8.360 nan 0.000 0.487 200 G N 0.880 109.696 108.800 0.027 0.000 3.251 200 G HA2 0.494 4.454 3.960 0.000 0.000 0.248 200 G HA3 0.494 4.454 3.960 0.000 0.000 0.248 200 G C -0.887 174.053 174.900 0.068 0.000 1.320 200 G CA -0.910 44.213 45.100 0.038 0.000 0.982 200 G HN -0.095 nan 8.290 nan 0.000 0.575 201 R N -0.029 120.523 120.500 0.086 0.000 2.229 201 R HA 0.409 4.749 4.340 0.000 0.000 0.332 201 R C -0.754 175.613 176.300 0.112 0.000 0.989 201 R CA -0.333 55.876 56.100 0.181 0.000 0.842 201 R CB 1.520 31.943 30.300 0.205 0.000 1.119 201 R HN 0.270 nan 8.270 nan 0.000 0.456 202 I N 2.594 123.195 120.570 0.052 0.000 2.330 202 I HA 0.138 4.309 4.170 0.000 0.000 0.286 202 I C 0.248 176.332 176.117 -0.054 0.000 1.025 202 I CA -0.266 61.009 61.300 -0.042 0.000 1.197 202 I CB 1.551 39.479 38.000 -0.120 0.000 1.358 202 I HN 0.546 nan 8.210 nan 0.000 0.467 203 S N 4.124 119.826 115.700 0.003 0.000 2.589 203 S HA 0.383 4.853 4.470 0.000 0.000 0.265 203 S C 0.593 175.118 174.600 -0.124 0.000 1.342 203 S CA -0.732 57.469 58.200 0.003 0.000 1.005 203 S CB 1.000 64.206 63.200 0.009 0.000 0.909 203 S HN 0.717 nan 8.310 nan 0.000 0.555 204 A N 0.469 123.165 122.820 -0.207 0.000 2.531 204 A HA 0.480 4.800 4.320 0.000 0.000 0.236 204 A C 1.516 178.947 177.584 -0.254 0.000 1.062 204 A CA 0.310 52.094 52.037 -0.422 0.000 0.760 204 A CB -1.093 17.488 19.000 -0.698 0.000 0.995 204 A HN 1.771 nan 8.150 nan 0.000 0.501 205 G N 0.626 109.269 108.800 -0.262 0.000 2.217 205 G HA2 -0.173 3.787 3.960 0.000 0.000 0.246 205 G HA3 -0.173 3.787 3.960 0.000 0.000 0.246 205 G C 0.226 175.185 174.900 0.097 0.000 0.990 205 G CA 0.157 45.223 45.100 -0.057 0.000 0.627 205 G HN 1.440 nan 8.290 nan 0.000 0.522 206 V N 1.838 121.735 119.914 -0.029 0.000 2.465 206 V HA 0.640 4.760 4.120 0.000 0.000 0.279 206 V C 0.767 176.848 176.094 -0.021 0.000 1.045 206 V CA -0.102 62.196 62.300 -0.003 0.000 0.938 206 V CB 1.531 33.336 31.823 -0.031 0.000 0.986 206 V HN 1.156 nan 8.190 nan 0.000 0.467 207 V N 3.993 123.910 119.914 0.005 0.000 2.680 207 V HA 0.841 4.961 4.120 0.000 0.000 0.309 207 V C -0.704 175.381 176.094 -0.016 0.000 1.052 207 V CA -0.606 61.685 62.300 -0.014 0.000 0.908 207 V CB 2.054 33.874 31.823 -0.004 0.000 1.001 207 V HN 0.465 nan 8.190 nan 0.000 0.431 208 V N 4.117 124.021 119.914 -0.017 0.000 2.487 208 V HA 0.775 4.895 4.120 0.000 0.000 0.298 208 V C 1.001 177.092 176.094 -0.005 0.000 1.028 208 V CA 0.283 62.575 62.300 -0.014 0.000 0.860 208 V CB 1.340 33.151 31.823 -0.019 0.000 0.991 208 V HN 1.307 nan 8.190 nan 0.000 0.427 209 G N 2.059 110.856 108.800 -0.005 0.000 2.599 209 G HA2 0.326 4.287 3.960 0.000 0.000 0.264 209 G HA3 0.326 4.287 3.960 0.000 0.000 0.264 209 G C -0.371 174.531 174.900 0.003 0.000 1.200 209 G CA -0.297 44.803 45.100 -0.000 0.000 0.896 209 G HN 0.759 nan 8.290 nan 0.000 0.536 210 D N -0.932 119.472 120.400 0.006 0.000 2.487 210 D HA 0.361 5.001 4.640 0.000 0.000 0.243 210 D C 1.445 177.747 176.300 0.003 0.000 1.154 210 D CA 1.788 55.792 54.000 0.006 0.000 0.876 210 D CB 0.317 41.122 40.800 0.008 0.000 1.161 210 D HN 0.983 nan 8.370 nan 0.000 0.478 211 G N 2.410 111.211 108.800 0.001 0.000 2.175 211 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 211 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 211 G C 0.322 175.222 174.900 -0.001 0.000 0.982 211 G CA 0.287 45.387 45.100 -0.000 0.000 0.641 211 G HN 0.622 nan 8.290 nan 0.000 0.527 212 S N 1.308 117.006 115.700 -0.002 0.000 2.525 212 S HA 0.590 5.060 4.470 0.000 0.000 0.278 212 S C -0.585 174.012 174.600 -0.007 0.000 1.234 212 S CA -0.480 57.717 58.200 -0.004 0.000 1.058 212 S CB 1.567 64.764 63.200 -0.005 0.000 0.983 212 S HN 0.322 nan 8.310 nan 0.000 0.495 213 D N 1.440 121.836 120.400 -0.007 0.000 2.350 213 D HA 0.440 5.080 4.640 0.000 0.000 0.245 213 D C -0.842 175.450 176.300 -0.012 0.000 1.036 213 D CA -0.366 53.629 54.000 -0.008 0.000 0.848 213 D CB 1.849 42.646 40.800 -0.005 0.000 1.307 213 D HN 0.182 nan 8.370 nan 0.000 0.469 214 V N 1.827 121.733 119.914 -0.014 0.000 2.334 214 V HA 0.506 4.626 4.120 0.000 0.000 0.281 214 V C 1.071 177.159 176.094 -0.011 0.000 1.016 214 V CA -0.819 61.470 62.300 -0.018 0.000 0.832 214 V CB 1.208 33.019 31.823 -0.020 0.000 0.999 214 V HN 0.602 nan 8.190 nan 0.000 0.439 215 G N 3.350 112.141 108.800 -0.014 0.000 2.664 215 G HA2 0.411 4.371 3.960 0.000 0.000 0.242 215 G HA3 0.411 4.371 3.960 0.000 0.000 0.242 215 G C 0.628 175.527 174.900 -0.001 0.000 1.225 215 G CA 0.072 45.168 45.100 -0.007 0.000 0.849 215 G HN 1.024 nan 8.290 nan 0.000 0.581 216 G N -1.321 107.483 108.800 0.007 0.000 2.313 216 G HA2 0.510 4.470 3.960 0.000 0.000 0.250 216 G HA3 0.510 4.470 3.960 0.000 0.000 0.250 216 G C 1.275 176.182 174.900 0.012 0.000 1.281 216 G CA 0.693 45.803 45.100 0.016 0.000 0.917 216 G HN 1.994 nan 8.290 nan 0.000 0.501 217 G N 0.886 109.698 108.800 0.020 0.000 2.184 217 G HA2 0.095 4.055 3.960 0.000 0.000 0.264 217 G HA3 0.095 4.055 3.960 0.000 0.000 0.264 217 G C 0.826 175.730 174.900 0.007 0.000 0.975 217 G CA 0.690 45.801 45.100 0.019 0.000 0.642 217 G HN 1.976 nan 8.290 nan 0.000 0.536 218 A N -0.193 122.620 122.820 -0.011 0.000 2.483 218 A HA 0.644 4.964 4.320 0.000 0.000 0.238 218 A C 0.805 178.366 177.584 -0.039 0.000 1.070 218 A CA 1.228 53.236 52.037 -0.050 0.000 0.770 218 A CB 0.686 19.647 19.000 -0.065 0.000 1.008 218 A HN 1.668 nan 8.150 nan 0.000 0.497 219 S N 1.460 117.102 115.700 -0.096 0.000 2.596 219 S HA 0.597 5.067 4.470 0.000 0.000 0.318 219 S C -0.680 173.866 174.600 -0.090 0.000 1.097 219 S CA -0.599 57.581 58.200 -0.034 0.000 1.080 219 S CB -0.127 63.120 63.200 0.079 0.000 0.991 219 S HN 0.480 nan 8.310 nan 0.000 0.471 220 I N 5.197 125.754 120.570 -0.021 0.000 2.330 220 I HA 0.388 4.558 4.170 0.000 0.000 0.289 220 I C 0.608 176.739 176.117 0.024 0.000 1.001 220 I CA -0.531 60.751 61.300 -0.031 0.000 1.193 220 I CB 1.249 39.228 38.000 -0.035 0.000 1.345 220 I HN 0.896 nan 8.210 nan 0.000 0.461 221 M N 3.738 123.365 119.600 0.046 0.000 2.427 221 M HA -0.152 4.328 4.480 0.000 0.000 0.204 221 M C 0.312 176.660 176.300 0.080 0.000 0.413 221 M CA 0.341 55.678 55.300 0.062 0.000 0.507 221 M CB -0.690 31.925 32.600 0.026 0.000 1.823 221 M HN 0.921 nan 8.290 nan 0.000 0.859 222 G N 0.240 109.130 108.800 0.149 0.000 2.525 222 G HA2 0.501 4.461 3.960 0.000 0.000 0.287 222 G HA3 0.501 4.461 3.960 0.000 0.000 0.287 222 G C -0.253 174.672 174.900 0.042 0.000 1.350 222 G CA -0.109 45.057 45.100 0.110 0.000 1.039 222 G HN 0.374 nan 8.290 nan 0.000 0.513 223 T N 0.880 115.430 114.554 -0.006 0.000 2.902 223 T HA 0.173 4.523 4.350 0.000 0.000 0.301 223 T C 1.191 175.828 174.700 -0.104 0.000 1.012 223 T CA 0.500 62.572 62.100 -0.048 0.000 1.151 223 T CB 0.135 68.972 68.868 -0.051 0.000 0.946 223 T HN 0.589 nan 8.240 nan 0.000 0.542 224 L N 1.759 122.928 121.223 -0.090 0.000 4.696 224 L HA -0.271 4.069 4.340 0.000 0.000 0.425 224 L C 2.061 178.844 176.870 -0.145 0.000 1.115 224 L CA 0.753 55.523 54.840 -0.116 0.000 0.996 224 L CB -2.071 39.906 42.059 -0.137 0.000 2.077 224 L HN 0.863 nan 8.230 nan 0.000 0.792 225 S N -1.166 114.477 115.700 -0.095 0.000 2.507 225 S HA 0.351 4.821 4.470 0.000 0.000 0.235 225 S C 0.956 175.567 174.600 0.017 0.000 0.988 225 S CA 0.798 58.998 58.200 0.000 0.000 0.944 225 S CB 0.565 63.869 63.200 0.174 0.000 0.762 225 S HN 0.953 nan 8.310 nan 0.000 0.526 231 V N 4.861 124.825 119.914 0.083 0.000 2.843 231 V HA 0.247 4.367 4.120 0.000 0.000 0.305 231 V C 0.479 176.577 176.094 0.007 0.000 1.065 231 V CA -0.010 62.309 62.300 0.032 0.000 1.116 231 V CB 0.248 32.086 31.823 0.025 0.000 0.968 231 V HN 0.584 nan 8.190 nan 0.000 0.487 232 I N 3.710 124.282 120.570 0.003 0.000 2.793 232 I HA 0.880 5.050 4.170 0.000 0.000 0.313 232 I C -0.169 175.938 176.117 -0.017 0.000 0.998 232 I CA -0.290 61.001 61.300 -0.015 0.000 1.140 232 I CB 2.150 40.140 38.000 -0.016 0.000 1.327 232 I HN 0.687 nan 8.210 nan 0.000 0.491 233 S N 4.378 120.061 115.700 -0.027 0.000 2.588 233 S HA 0.706 5.176 4.470 0.000 0.000 0.275 233 S C -0.940 173.646 174.600 -0.024 0.000 1.130 233 S CA -0.862 57.325 58.200 -0.022 0.000 0.855 233 S CB 2.052 65.237 63.200 -0.026 0.000 1.116 233 S HN 0.553 nan 8.310 nan 0.000 0.472 234 I N 2.000 122.558 120.570 -0.020 0.000 2.433 234 I HA 0.537 4.707 4.170 0.000 0.000 0.292 234 I C 1.206 177.316 176.117 -0.011 0.000 1.001 234 I CA -0.233 61.057 61.300 -0.017 0.000 1.119 234 I CB 1.158 39.145 38.000 -0.021 0.000 1.289 234 I HN 1.035 nan 8.210 nan 0.000 0.438 235 G N 6.217 115.013 108.800 -0.005 0.000 2.624 235 G HA2 0.240 4.200 3.960 0.000 0.000 0.217 235 G HA3 0.240 4.200 3.960 0.000 0.000 0.217 235 G C -0.039 174.860 174.900 -0.001 0.000 1.506 235 G CA -0.453 44.645 45.100 -0.004 0.000 1.072 235 G HN 0.535 nan 8.290 nan 0.000 0.568 236 K N 0.021 120.421 120.400 0.000 0.000 2.118 236 K HA 0.407 4.727 4.320 0.000 0.000 0.267 236 K C 0.007 176.608 176.600 0.003 0.000 0.991 236 K CA -0.411 55.877 56.287 0.001 0.000 0.916 236 K CB 1.216 33.717 32.500 0.001 0.000 1.041 236 K HN 0.486 nan 8.250 nan 0.000 0.455 237 R N -0.695 119.807 120.500 0.002 0.000 3.651 237 R HA -0.190 4.150 4.340 0.000 0.000 0.292 237 R C -0.560 175.743 176.300 0.005 0.000 1.161 237 R CA 0.173 56.274 56.100 0.003 0.000 0.787 237 R CB -2.729 27.573 30.300 0.002 0.000 1.249 237 R HN 0.559 nan 8.270 nan 0.000 0.476 238 C N 0.241 119.544 119.300 0.006 0.000 2.362 238 C HA 0.697 5.157 4.460 0.000 0.000 0.363 238 C C 0.446 175.440 174.990 0.006 0.000 1.220 238 C CA -0.716 58.309 59.018 0.010 0.000 2.379 238 C CB 1.110 28.856 27.740 0.010 0.000 2.351 238 C HN 0.412 nan 8.230 nan 0.000 0.582 239 L N 2.543 123.773 121.223 0.010 0.000 2.406 239 L HA 0.623 4.963 4.340 0.000 0.000 0.272 239 L C -1.121 175.749 176.870 -0.000 0.000 0.980 239 L CA -0.056 54.786 54.840 0.004 0.000 0.831 239 L CB 0.899 42.962 42.059 0.007 0.000 1.253 239 L HN 0.584 nan 8.230 nan 0.000 0.406 240 L N 5.295 126.508 121.223 -0.016 0.000 2.264 240 L HA 0.633 4.973 4.340 0.000 0.000 0.289 240 L C 1.062 177.915 176.870 -0.030 0.000 1.044 240 L CA -0.607 54.212 54.840 -0.035 0.000 0.807 240 L CB 1.259 43.279 42.059 -0.064 0.000 1.192 240 L HN 0.788 nan 8.230 nan 0.000 0.425 241 G N 2.017 110.801 108.800 -0.026 0.000 2.594 241 G HA2 0.397 4.357 3.960 0.000 0.000 0.243 241 G HA3 0.397 4.357 3.960 0.000 0.000 0.243 241 G C 0.205 175.090 174.900 -0.025 0.000 1.229 241 G CA -0.267 44.823 45.100 -0.017 0.000 0.843 241 G HN 0.805 nan 8.290 nan 0.000 0.578 242 A N 0.958 123.771 122.820 -0.013 0.000 2.531 242 A HA 0.350 4.670 4.320 0.000 0.000 0.236 242 A C 1.158 178.735 177.584 -0.013 0.000 1.062 242 A CA 0.371 52.402 52.037 -0.010 0.000 0.760 242 A CB -0.153 18.846 19.000 -0.001 0.000 0.995 242 A HN 1.095 nan 8.150 nan 0.000 0.501 243 N N -0.610 118.083 118.700 -0.012 0.000 2.708 243 N HA -0.180 4.560 4.740 0.000 0.000 0.251 243 N C 0.370 175.864 175.510 -0.027 0.000 1.123 243 N CA 1.404 54.450 53.050 -0.005 0.000 0.739 243 N CB -1.915 36.579 38.487 0.011 0.000 1.113 243 N HN 1.102 nan 8.380 nan 0.000 0.561 244 S N -1.494 114.161 115.700 -0.076 0.000 2.686 244 S HA 0.805 5.275 4.470 0.000 0.000 0.270 244 S C 0.697 175.080 174.600 -0.362 0.000 1.194 244 S CA 0.044 58.152 58.200 -0.154 0.000 0.990 244 S CB 2.410 65.530 63.200 -0.133 0.000 1.029 244 S HN 0.450 nan 8.310 nan 0.000 0.560 245 G N -0.761 107.614 108.800 -0.708 0.000 2.659 245 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 245 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 245 G C -2.081 172.206 174.900 -1.021 0.000 1.369 245 G CA -0.725 43.458 45.100 -1.528 0.000 0.937 245 G HN 0.811 nan 8.290 nan 0.000 0.485 246 L N 1.601 122.437 121.223 -0.646 0.000 2.406 246 L HA 0.755 5.095 4.340 0.000 0.000 0.272 246 L C 0.726 177.545 176.870 -0.085 0.000 0.980 246 L CA -0.201 54.462 54.840 -0.296 0.000 0.831 246 L CB 2.050 43.975 42.059 -0.223 0.000 1.253 246 L HN 0.685 nan 8.230 nan 0.000 0.406 247 G N 5.370 114.164 108.800 -0.010 0.000 3.324 247 G HA2 0.314 4.274 3.960 0.000 0.000 0.251 247 G HA3 0.314 4.274 3.960 0.000 0.000 0.251 247 G C 0.100 174.992 174.900 -0.013 0.000 1.072 247 G CA 0.333 45.462 45.100 0.048 0.000 0.787 247 G HN 0.608 nan 8.290 nan 0.000 0.537 248 I N -3.396 117.135 120.570 -0.066 0.000 3.002 248 I HA 0.709 4.879 4.170 0.000 0.000 0.310 248 I C -0.401 175.680 176.117 -0.060 0.000 1.087 248 I CA -1.076 60.190 61.300 -0.058 0.000 1.017 248 I CB 1.974 39.931 38.000 -0.073 0.000 1.226 248 I HN -0.263 nan 8.210 nan 0.000 0.443 249 S N 2.900 118.577 115.700 -0.039 0.000 2.580 249 S HA 0.566 5.036 4.470 0.000 0.000 0.274 249 S C -0.241 174.348 174.600 -0.018 0.000 1.329 249 S CA -0.510 57.670 58.200 -0.034 0.000 1.036 249 S CB 0.593 63.771 63.200 -0.036 0.000 0.919 249 S HN 0.356 nan 8.310 nan 0.000 0.515 250 L N 2.010 123.226 121.223 -0.011 0.000 2.334 250 L HA 0.564 4.904 4.340 0.000 0.000 0.273 250 L C 1.191 178.071 176.870 0.016 0.000 1.013 250 L CA -0.752 54.102 54.840 0.023 0.000 0.816 250 L CB 1.379 43.455 42.059 0.027 0.000 1.278 250 L HN 0.794 nan 8.230 nan 0.000 0.431 251 G N 0.863 109.680 108.800 0.028 0.000 2.873 251 G HA2 0.115 4.075 3.960 0.000 0.000 0.170 251 G HA3 0.115 4.075 3.960 0.000 0.000 0.170 251 G C -0.490 174.418 174.900 0.014 0.000 1.608 251 G CA -0.343 44.765 45.100 0.014 0.000 1.084 251 G HN 0.549 nan 8.290 nan 0.000 0.563 252 D N 0.349 120.755 120.400 0.010 0.000 2.294 252 D HA 0.277 4.917 4.640 0.000 0.000 0.250 252 D C -0.213 176.094 176.300 0.012 0.000 1.058 252 D CA -0.129 53.876 54.000 0.008 0.000 0.950 252 D CB 0.973 41.775 40.800 0.003 0.000 1.158 252 D HN 0.392 nan 8.370 nan 0.000 0.453 253 D N -0.294 120.113 120.400 0.011 0.000 2.772 253 D HA -0.169 4.471 4.640 0.000 0.000 0.233 253 D C -0.482 175.829 176.300 0.018 0.000 1.143 253 D CA 0.552 54.558 54.000 0.010 0.000 0.700 253 D CB -1.399 39.403 40.800 0.002 0.000 1.076 253 D HN 0.235 nan 8.370 nan 0.000 0.430 254 C N 0.052 119.373 119.300 0.036 0.000 2.365 254 C HA 0.696 5.156 4.460 0.000 0.000 0.349 254 C C 0.732 175.763 174.990 0.069 0.000 1.191 254 C CA -0.629 58.430 59.018 0.067 0.000 2.114 254 C CB 2.077 29.887 27.740 0.118 0.000 2.367 254 C HN 0.144 nan 8.230 nan 0.000 0.530 255 V N 2.684 122.655 119.914 0.094 0.000 2.709 255 V HA 0.519 4.639 4.120 0.000 0.000 0.308 255 V C -0.586 175.599 176.094 0.152 0.000 1.062 255 V CA -0.438 61.912 62.300 0.084 0.000 0.901 255 V CB 1.896 33.746 31.823 0.046 0.000 1.003 255 V HN 0.670 nan 8.190 nan 0.000 0.425 256 V N 3.524 123.495 119.914 0.097 0.000 2.384 256 V HA 0.356 4.476 4.120 0.000 0.000 0.287 256 V C 0.330 176.452 176.094 0.047 0.000 1.020 256 V CA -0.629 61.727 62.300 0.093 0.000 0.850 256 V CB 1.577 33.384 31.823 -0.026 0.000 0.987 256 V HN 1.005 nan 8.190 nan 0.000 0.436 257 E N 3.846 124.085 120.200 0.065 0.000 2.467 257 E HA 0.242 4.592 4.350 0.000 0.000 0.264 257 E C 0.420 177.028 176.600 0.013 0.000 1.020 257 E CA -0.135 56.287 56.400 0.037 0.000 0.945 257 E CB 0.877 30.605 29.700 0.047 0.000 0.942 257 E HN 0.883 nan 8.360 nan 0.000 0.449 258 A N 3.070 125.895 122.820 0.008 0.000 2.546 258 A HA 0.344 4.664 4.320 0.000 0.000 0.243 258 A C 1.263 178.850 177.584 0.005 0.000 1.063 258 A CA 0.679 52.717 52.037 0.001 0.000 0.757 258 A CB -0.477 18.525 19.000 0.004 0.000 0.991 258 A HN 1.156 nan 8.150 nan 0.000 0.503 259 G N 0.459 109.260 108.800 0.000 0.000 2.179 259 G HA2 -0.145 3.815 3.960 0.000 0.000 0.260 259 G HA3 -0.145 3.815 3.960 0.000 0.000 0.260 259 G C 0.072 174.989 174.900 0.027 0.000 0.977 259 G CA 0.503 45.613 45.100 0.016 0.000 0.641 259 G HN 1.689 nan 8.290 nan 0.000 0.533 260 L N 0.615 121.845 121.223 0.011 0.000 2.289 260 L HA 0.767 5.107 4.340 0.000 0.000 0.285 260 L C -0.355 176.509 176.870 -0.010 0.000 1.049 260 L CA -1.671 53.186 54.840 0.027 0.000 0.804 260 L CB 0.874 42.953 42.059 0.034 0.000 1.195 260 L HN 0.170 nan 8.230 nan 0.000 0.428 261 Y N 4.702 124.987 120.300 -0.024 0.000 2.369 261 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 261 Y C -0.447 175.411 175.900 -0.069 0.000 0.961 261 Y CA -0.718 57.355 58.100 -0.046 0.000 1.186 261 Y CB 1.255 39.694 38.460 -0.034 0.000 1.139 261 Y HN 0.386 nan 8.280 nan 0.000 0.494 262 V N 6.155 126.066 119.914 -0.004 0.000 2.339 262 V HA 0.148 4.268 4.120 0.000 0.000 0.261 262 V C 0.353 176.481 176.094 0.057 0.000 1.058 262 V CA -0.491 61.775 62.300 -0.057 0.000 0.897 262 V CB 0.322 31.906 31.823 -0.399 0.000 1.052 262 V HN 0.858 nan 8.190 nan 0.000 0.480 263 T N 2.045 116.671 114.554 0.120 0.000 2.874 263 T HA 0.541 4.891 4.350 0.000 0.000 0.281 263 T C 1.417 176.128 174.700 0.019 0.000 0.994 263 T CA 0.021 62.173 62.100 0.088 0.000 1.015 263 T CB 1.806 70.687 68.868 0.021 0.000 1.028 263 T HN 0.593 nan 8.240 nan 0.000 0.523 264 A N 0.981 123.809 122.820 0.014 0.000 2.019 264 A HA 0.183 4.503 4.320 0.000 0.000 0.219 264 A C 2.233 179.823 177.584 0.010 0.000 1.164 264 A CA 1.421 53.461 52.037 0.005 0.000 0.644 264 A CB -1.285 17.721 19.000 0.009 0.000 0.805 264 A HN 1.104 nan 8.150 nan 0.000 0.449 265 G N -1.540 107.264 108.800 0.007 0.000 3.088 265 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 265 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 265 G C 0.496 175.404 174.900 0.014 0.000 1.159 265 G CA 0.448 45.553 45.100 0.008 0.000 0.760 265 G HN 0.331 nan 8.290 nan 0.000 0.550 266 T N 1.021 115.587 114.554 0.020 0.000 2.902 266 T HA 0.192 4.542 4.350 0.000 0.000 0.301 266 T C 0.431 175.157 174.700 0.045 0.000 1.012 266 T CA -0.030 62.089 62.100 0.032 0.000 1.151 266 T CB 1.192 70.084 68.868 0.040 0.000 0.946 266 T HN 0.269 nan 8.240 nan 0.000 0.542 267 R N 2.945 123.471 120.500 0.043 0.000 2.234 267 R HA 0.426 4.766 4.340 0.000 0.000 0.324 267 R C -1.130 175.209 176.300 0.065 0.000 1.054 267 R CA -0.361 55.767 56.100 0.047 0.000 0.912 267 R CB 0.330 30.649 30.300 0.033 0.000 1.030 267 R HN 0.409 nan 8.270 nan 0.000 0.455 268 V N 4.188 124.150 119.914 0.080 0.000 2.459 268 V HA 0.255 4.375 4.120 0.000 0.000 0.295 268 V C -0.051 176.076 176.094 0.056 0.000 1.029 268 V CA -0.685 61.675 62.300 0.100 0.000 0.874 268 V CB 2.000 33.933 31.823 0.183 0.000 0.985 268 V HN 0.818 nan 8.190 nan 0.000 0.438 269 T N 7.080 121.658 114.554 0.039 0.000 2.749 269 T HA 0.452 4.802 4.350 0.000 0.000 0.295 269 T C 0.202 174.897 174.700 -0.009 0.000 0.936 269 T CA -0.253 61.856 62.100 0.014 0.000 1.060 269 T CB 0.360 69.234 68.868 0.011 0.000 0.904 269 T HN 0.475 nan 8.240 nan 0.000 0.500 270 M N 3.974 123.565 119.600 -0.015 0.000 2.267 270 M HA 0.290 4.770 4.480 0.000 0.000 0.303 270 M C -1.559 174.722 176.300 -0.032 0.000 1.164 270 M CA -2.443 52.836 55.300 -0.035 0.000 1.060 270 M CB -0.118 32.465 32.600 -0.029 0.000 1.455 270 M HN 0.180 nan 8.290 nan 0.000 0.483 271 P HA -0.208 nan 4.420 nan 0.000 0.216 271 P C 0.448 177.734 177.300 -0.023 0.000 1.154 271 P CA 1.667 64.746 63.100 -0.034 0.000 0.865 271 P CB -0.218 31.458 31.700 -0.039 0.000 0.789 272 D N -2.487 117.901 120.400 -0.020 0.000 2.378 272 D HA 0.002 4.642 4.640 0.000 0.000 0.227 272 D C 0.526 176.820 176.300 -0.010 0.000 1.012 272 D CA 0.590 54.581 54.000 -0.014 0.000 0.905 272 D CB -0.642 40.150 40.800 -0.012 0.000 0.895 272 D HN -0.016 nan 8.370 nan 0.000 0.532 273 S N -1.651 114.043 115.700 -0.010 0.000 2.488 273 S HA -0.173 4.297 4.470 0.000 0.000 0.258 273 S C 0.117 174.716 174.600 -0.002 0.000 1.281 273 S CA 0.346 58.543 58.200 -0.005 0.000 1.334 273 S CB -1.538 61.659 63.200 -0.004 0.000 1.647 273 S HN 0.485 nan 8.310 nan 0.000 0.635 274 N N 2.341 121.039 118.700 -0.003 0.000 2.525 274 N HA 0.454 5.194 4.740 0.000 0.000 0.271 274 N C 0.027 175.539 175.510 0.005 0.000 1.194 274 N CA 0.537 53.587 53.050 0.001 0.000 0.964 274 N CB 1.187 39.674 38.487 -0.000 0.000 1.126 274 N HN 0.621 nan 8.380 nan 0.000 0.452 275 S N -0.686 115.020 115.700 0.010 0.000 2.648 275 S HA 0.853 5.323 4.470 0.000 0.000 0.305 275 S C -0.149 174.463 174.600 0.021 0.000 1.094 275 S CA -0.762 57.449 58.200 0.018 0.000 0.983 275 S CB 1.519 64.732 63.200 0.021 0.000 1.101 275 S HN 0.411 nan 8.310 nan 0.000 0.514 276 V N -2.055 117.878 119.914 0.032 0.000 3.147 276 V HA 0.660 4.780 4.120 0.000 0.000 0.306 276 V C -1.120 175.002 176.094 0.047 0.000 1.209 276 V CA -1.400 60.920 62.300 0.035 0.000 1.023 276 V CB 1.185 33.029 31.823 0.036 0.000 1.059 276 V HN 0.944 nan 8.190 nan 0.000 0.435 277 K N 1.429 121.853 120.400 0.040 0.000 2.326 277 K HA 0.605 4.925 4.320 0.000 0.000 0.275 277 K C 1.367 178.003 176.600 0.060 0.000 1.018 277 K CA 0.394 56.707 56.287 0.043 0.000 0.962 277 K CB 1.417 33.934 32.500 0.029 0.000 0.953 277 K HN 0.969 nan 8.250 nan 0.000 0.475 278 A N 3.865 126.726 122.820 0.067 0.000 2.032 278 A HA -0.242 4.078 4.320 0.000 0.000 0.221 278 A C 1.983 179.601 177.584 0.057 0.000 1.165 278 A CA 1.797 53.885 52.037 0.085 0.000 0.645 278 A CB -0.591 18.424 19.000 0.026 0.000 0.807 278 A HN 0.932 nan 8.150 nan 0.000 0.453 279 R N 0.011 120.531 120.500 0.033 0.000 2.127 279 R HA -0.155 4.185 4.340 0.000 0.000 0.238 279 R C 1.428 177.745 176.300 0.028 0.000 1.134 279 R CA 1.750 57.863 56.100 0.023 0.000 0.975 279 R CB -0.604 29.708 30.300 0.019 0.000 0.865 279 R HN 0.596 nan 8.270 nan 0.000 0.447 280 E N 0.887 121.108 120.200 0.036 0.000 2.268 280 E HA -0.067 4.283 4.350 0.000 0.000 0.195 280 E C 1.614 178.240 176.600 0.042 0.000 0.995 280 E CA 0.854 57.274 56.400 0.033 0.000 0.836 280 E CB 0.031 29.750 29.700 0.031 0.000 0.763 280 E HN 0.432 nan 8.360 nan 0.000 0.491 281 L N 0.360 121.626 121.223 0.072 0.000 2.607 281 L HA 0.112 4.452 4.340 0.000 0.000 0.228 281 L C 0.986 177.910 176.870 0.090 0.000 1.123 281 L CA -0.419 54.481 54.840 0.100 0.000 0.890 281 L CB 0.412 42.589 42.059 0.196 0.000 1.103 281 L HN -0.112 nan 8.230 nan 0.000 0.468 282 S N 0.533 116.264 115.700 0.050 0.000 2.575 282 S HA 0.199 4.669 4.470 0.000 0.000 0.295 282 S C 1.336 175.944 174.600 0.013 0.000 1.267 282 S CA 0.978 59.191 58.200 0.021 0.000 1.074 282 S CB 0.158 63.355 63.200 -0.006 0.000 0.829 282 S HN 0.676 nan 8.310 nan 0.000 0.497 283 G N 3.600 112.409 108.800 0.015 0.000 2.176 283 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 283 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 283 G C 0.281 175.191 174.900 0.017 0.000 0.979 283 G CA 0.218 45.320 45.100 0.004 0.000 0.641 283 G HN 0.873 nan 8.290 nan 0.000 0.530 284 S N 0.304 116.028 115.700 0.041 0.000 2.593 284 S HA 0.627 5.097 4.470 0.000 0.000 0.269 284 S C 0.635 175.258 174.600 0.037 0.000 1.334 284 S CA 0.370 58.591 58.200 0.036 0.000 1.015 284 S CB 1.455 64.682 63.200 0.045 0.000 0.912 284 S HN 0.527 nan 8.310 nan 0.000 0.541 285 S N 1.770 117.480 115.700 0.017 0.000 2.681 285 S HA 0.468 4.938 4.470 0.000 0.000 0.299 285 S C 0.125 174.725 174.600 -0.001 0.000 1.113 285 S CA -0.856 57.351 58.200 0.012 0.000 1.013 285 S CB 0.687 63.889 63.200 0.003 0.000 1.076 285 S HN 0.778 nan 8.310 nan 0.000 0.534 286 N N 0.240 118.938 118.700 -0.003 0.000 2.776 286 N HA -0.136 4.604 4.740 0.000 0.000 0.249 286 N C -1.254 174.226 175.510 -0.051 0.000 1.111 286 N CA 0.482 53.519 53.050 -0.022 0.000 0.711 286 N CB -1.513 36.960 38.487 -0.024 0.000 1.065 286 N HN 0.466 nan 8.380 nan 0.000 0.556 287 L N 0.656 121.846 121.223 -0.055 0.000 2.322 287 L HA 0.563 4.903 4.340 0.000 0.000 0.281 287 L C 0.133 176.907 176.870 -0.159 0.000 1.014 287 L CA -0.926 53.814 54.840 -0.168 0.000 0.815 287 L CB 1.835 43.764 42.059 -0.216 0.000 1.247 287 L HN 0.038 nan 8.230 nan 0.000 0.421 288 L N 3.174 124.262 121.223 -0.225 0.000 2.287 288 L HA 0.533 4.873 4.340 0.000 0.000 0.287 288 L C -1.157 175.564 176.870 -0.248 0.000 1.022 288 L CA 0.214 54.974 54.840 -0.133 0.000 0.814 288 L CB 0.970 42.988 42.059 -0.069 0.000 1.217 288 L HN 0.211 nan 8.230 nan 0.000 0.420 289 F N 5.276 125.220 119.950 -0.011 0.000 2.408 289 F HA 0.687 5.214 4.527 0.000 0.000 0.344 289 F C 0.427 176.223 175.800 -0.007 0.000 1.112 289 F CA -0.245 57.751 58.000 -0.008 0.000 1.096 289 F CB 1.129 40.123 39.000 -0.011 0.000 1.129 289 F HN 0.538 nan 8.300 nan 0.000 0.486 290 R N 1.784 122.372 120.500 0.147 0.000 2.734 290 R HA 0.592 4.932 4.340 0.000 0.000 0.271 290 R C -1.536 174.814 176.300 0.084 0.000 1.021 290 R CA -1.265 54.893 56.100 0.097 0.000 0.893 290 R CB 1.643 31.973 30.300 0.049 0.000 1.244 290 R HN 0.631 nan 8.270 nan 0.000 0.464 291 R N 1.928 122.467 120.500 0.064 0.000 2.207 291 R HA 0.143 4.483 4.340 0.000 0.000 0.334 291 R C -0.555 175.766 176.300 0.035 0.000 1.013 291 R CA -0.521 55.610 56.100 0.052 0.000 0.858 291 R CB 0.747 31.075 30.300 0.048 0.000 1.094 291 R HN 0.671 nan 8.270 nan 0.000 0.457 292 N N 2.135 120.852 118.700 0.028 0.000 2.411 292 N HA -0.096 4.644 4.740 0.000 0.000 0.261 292 N C 0.457 175.977 175.510 0.017 0.000 1.248 292 N CA 0.553 53.614 53.050 0.018 0.000 0.885 292 N CB 1.031 39.526 38.487 0.014 0.000 1.062 292 N HN 0.761 nan 8.380 nan 0.000 0.471 293 S N 2.033 117.742 115.700 0.014 0.000 2.562 293 S HA 0.005 4.475 4.470 0.000 0.000 0.221 293 S C 1.551 176.157 174.600 0.010 0.000 0.975 293 S CA 0.120 58.328 58.200 0.013 0.000 0.918 293 S CB 0.240 63.447 63.200 0.011 0.000 0.772 293 S HN 0.355 nan 8.310 nan 0.000 0.531 294 V N 1.963 121.882 119.914 0.009 0.000 2.581 294 V HA 0.068 4.188 4.120 0.000 0.000 0.240 294 V C 2.752 178.851 176.094 0.008 0.000 1.054 294 V CA 1.355 63.659 62.300 0.007 0.000 1.076 294 V CB -0.201 31.625 31.823 0.005 0.000 0.748 294 V HN 0.719 nan 8.190 nan 0.000 0.474 295 S N -0.285 115.421 115.700 0.009 0.000 2.503 295 S HA 0.303 4.773 4.470 0.000 0.000 0.215 295 S C 1.706 176.313 174.600 0.012 0.000 1.003 295 S CA 0.926 59.131 58.200 0.009 0.000 0.910 295 S CB 0.855 64.060 63.200 0.008 0.000 0.790 295 S HN 1.153 nan 8.310 nan 0.000 0.514 296 G N 0.999 109.808 108.800 0.014 0.000 2.176 296 G HA2 -0.111 3.849 3.960 0.000 0.000 0.253 296 G HA3 -0.111 3.849 3.960 0.000 0.000 0.253 296 G C 0.229 175.143 174.900 0.023 0.000 0.979 296 G CA -0.066 45.044 45.100 0.018 0.000 0.641 296 G HN 1.320 nan 8.290 nan 0.000 0.530 297 A N 0.382 123.215 122.820 0.022 0.000 2.366 297 A HA 0.698 5.018 4.320 0.000 0.000 0.272 297 A C 0.692 178.299 177.584 0.039 0.000 1.135 297 A CA 0.123 52.176 52.037 0.028 0.000 0.804 297 A CB 1.005 20.018 19.000 0.022 0.000 1.064 297 A HN 1.181 nan 8.150 nan 0.000 0.499 298 V N 3.817 123.762 119.914 0.053 0.000 2.529 298 V HA 0.226 4.346 4.120 0.000 0.000 0.292 298 V C 0.534 176.674 176.094 0.076 0.000 1.028 298 V CA 0.440 62.788 62.300 0.080 0.000 1.074 298 V CB -0.182 31.702 31.823 0.100 0.000 0.958 298 V HN 1.028 nan 8.190 nan 0.000 0.481 299 E N 4.063 124.305 120.200 0.070 0.000 2.416 299 E HA 0.789 5.139 4.350 0.000 0.000 0.273 299 E C -1.720 174.861 176.600 -0.032 0.000 0.935 299 E CA -0.924 55.488 56.400 0.020 0.000 0.784 299 E CB 2.590 32.288 29.700 -0.003 0.000 1.301 299 E HN 0.323 nan 8.360 nan 0.000 0.454 300 V N 1.910 121.744 119.914 -0.133 0.000 2.680 300 V HA 0.512 4.632 4.120 0.000 0.000 0.309 300 V C -1.473 174.489 176.094 -0.219 0.000 1.052 300 V CA -0.664 61.437 62.300 -0.331 0.000 0.908 300 V CB 1.537 33.001 31.823 -0.598 0.000 1.001 300 V HN 0.615 nan 8.190 nan 0.000 0.431 301 L N 4.805 125.895 121.223 -0.221 0.000 2.341 301 L HA 0.843 5.183 4.340 0.000 0.000 0.267 301 L C 0.376 177.160 176.870 -0.143 0.000 1.009 301 L CA -0.184 54.573 54.840 -0.138 0.000 0.819 301 L CB 1.774 43.777 42.059 -0.093 0.000 1.323 301 L HN 0.771 nan 8.230 nan 0.000 0.425 302 A N 2.238 124.998 122.820 -0.099 0.000 2.425 302 A HA 0.628 4.948 4.320 0.000 0.000 0.249 302 A C 0.174 177.720 177.584 -0.064 0.000 1.084 302 A CA -0.119 51.869 52.037 -0.081 0.000 0.781 302 A CB 0.143 19.108 19.000 -0.058 0.000 1.019 302 A HN 0.739 nan 8.150 nan 0.000 0.490 303 R N 0.000 120.467 120.500 -0.055 0.000 2.786 303 R HA 0.000 4.340 4.340 0.000 0.000 0.208 303 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 303 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535