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 3fak_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPEIVKLK KILREKAVPP GTEVPLDVMR KGMEKVAFKA ADDIQVEQVT DATA SEQUENCE VAGCAAEWVR APGCQAGKAI LYLHGGGYVM GSINTHRSMV GEISRASQAA DATA SEQUENCE ALLLDYRLAP EHPFPAAVED GVAAYRWLLD QGFKPQHLSI SGDSAGGGLV DATA SEQUENCE LAVLVSARDQ GLPMPASAIP ISPWADMTCT NDSFKTRAEA DPMVAPGGIN DATA SEQUENCE KMAARYLNGA DAKHPYASPN FANLKGLPPL LIHVGRDEVL LDDSIKLDAK DATA SEQUENCE AKADGVKSTL EIWDDMIHVW HAFHPMLPEG KQAIVRVGEF MREQWAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 A N 1.987 124.783 122.820 -0.039 0.000 2.328 2 A HA 0.672 5.017 4.320 0.042 0.000 0.284 2 A C 0.702 178.267 177.584 -0.032 0.000 1.160 2 A CA 0.286 52.298 52.037 -0.042 0.000 0.818 2 A CB -0.062 18.911 19.000 -0.046 0.000 1.087 2 A HN 0.850 nan 8.150 nan 0.000 0.504 3 G N 2.226 111.009 108.800 -0.028 0.000 2.562 3 G HA2 0.341 4.326 3.960 0.042 0.000 0.233 3 G HA3 0.341 4.326 3.960 0.042 0.000 0.233 3 G C -0.909 173.981 174.900 -0.017 0.000 1.266 3 G CA -0.388 44.703 45.100 -0.016 0.000 0.852 3 G HN 0.561 nan 8.290 nan 0.000 0.581 4 P HA -0.055 nan 4.420 nan 0.000 0.221 4 P C 0.968 178.259 177.300 -0.015 0.000 1.150 4 P CA 0.987 64.079 63.100 -0.014 0.000 0.800 4 P CB 0.460 32.155 31.700 -0.009 0.000 0.787 5 E N 0.094 120.289 120.200 -0.008 0.000 2.051 5 E HA -0.137 4.238 4.350 0.042 0.000 0.192 5 E C 2.006 178.591 176.600 -0.024 0.000 0.991 5 E CA 0.774 57.170 56.400 -0.007 0.000 0.799 5 E CB -1.181 28.527 29.700 0.013 0.000 0.748 5 E HN 0.158 nan 8.360 nan 0.000 0.449 6 I N 0.080 120.634 120.570 -0.028 0.000 2.226 6 I HA -0.205 3.990 4.170 0.042 0.000 0.245 6 I C 1.874 177.953 176.117 -0.063 0.000 1.100 6 I CA 0.965 62.233 61.300 -0.053 0.000 1.374 6 I CB -0.155 37.812 38.000 -0.056 0.000 1.057 6 I HN -0.055 nan 8.210 nan 0.000 0.413 7 V N 0.885 120.771 119.914 -0.047 0.000 2.295 7 V HA -0.325 3.820 4.120 0.042 0.000 0.246 7 V C 2.584 178.651 176.094 -0.046 0.000 1.049 7 V CA 2.336 64.610 62.300 -0.044 0.000 1.024 7 V CB -0.906 30.897 31.823 -0.034 0.000 0.648 7 V HN 0.450 nan 8.190 nan 0.000 0.447 8 K N -0.404 119.973 120.400 -0.040 0.000 2.097 8 K HA -0.170 4.175 4.320 0.042 0.000 0.205 8 K C 2.140 178.707 176.600 -0.054 0.000 1.050 8 K CA 1.281 57.546 56.287 -0.037 0.000 0.938 8 K CB -0.162 32.324 32.500 -0.025 0.000 0.718 8 K HN 0.331 nan 8.250 nan 0.000 0.442 9 L N 1.844 123.020 121.223 -0.079 0.000 2.017 9 L HA -0.155 4.210 4.340 0.042 0.000 0.208 9 L C 1.803 178.581 176.870 -0.153 0.000 1.073 9 L CA 1.843 56.599 54.840 -0.139 0.000 0.745 9 L CB -0.320 41.613 42.059 -0.209 0.000 0.894 9 L HN 0.041 nan 8.230 nan 0.000 0.432 10 K N -0.518 119.808 120.400 -0.124 0.000 2.097 10 K HA -0.230 4.115 4.320 0.042 0.000 0.206 10 K C 2.191 178.749 176.600 -0.071 0.000 1.049 10 K CA 1.587 57.813 56.287 -0.101 0.000 0.933 10 K CB -0.181 32.273 32.500 -0.076 0.000 0.717 10 K HN 0.327 nan 8.250 nan 0.000 0.442 11 K N 1.366 121.731 120.400 -0.058 0.000 2.002 11 K HA -0.134 4.211 4.320 0.042 0.000 0.209 11 K C 2.042 178.621 176.600 -0.035 0.000 1.048 11 K CA 1.340 57.603 56.287 -0.039 0.000 0.930 11 K CB -0.093 32.388 32.500 -0.032 0.000 0.714 11 K HN 0.043 nan 8.250 nan 0.000 0.438 12 I N 1.355 121.901 120.570 -0.040 0.000 2.208 12 I HA -0.310 3.885 4.170 0.042 0.000 0.245 12 I C 2.232 178.333 176.117 -0.027 0.000 1.097 12 I CA 1.123 62.407 61.300 -0.026 0.000 1.363 12 I CB -0.191 37.797 38.000 -0.020 0.000 1.051 12 I HN 0.228 nan 8.210 nan 0.000 0.413 13 L N 0.004 121.196 121.223 -0.053 0.000 2.093 13 L HA -0.160 4.205 4.340 0.042 0.000 0.208 13 L C 2.730 179.587 176.870 -0.022 0.000 1.085 13 L CA 1.222 56.037 54.840 -0.040 0.000 0.755 13 L CB -0.543 41.468 42.059 -0.080 0.000 0.904 13 L HN 0.178 nan 8.230 nan 0.000 0.435 14 R N -0.398 120.086 120.500 -0.028 0.000 2.115 14 R HA -0.145 4.220 4.340 0.042 0.000 0.230 14 R C 2.180 178.472 176.300 -0.012 0.000 1.111 14 R CA 0.849 56.938 56.100 -0.019 0.000 0.976 14 R CB -0.211 30.076 30.300 -0.022 0.000 0.870 14 R HN 0.368 nan 8.270 nan 0.000 0.445 15 E N 1.666 121.859 120.200 -0.012 0.000 2.072 15 E HA -0.174 4.201 4.350 0.042 0.000 0.191 15 E C 1.232 177.831 176.600 -0.002 0.000 0.985 15 E CA 1.287 57.683 56.400 -0.006 0.000 0.801 15 E CB 0.209 29.905 29.700 -0.006 0.000 0.750 15 E HN 0.260 nan 8.360 nan 0.000 0.452 16 K N 0.168 120.568 120.400 -0.000 0.000 2.418 16 K HA 0.162 4.507 4.320 0.042 0.000 0.195 16 K C 0.750 177.353 176.600 0.004 0.000 1.035 16 K CA 0.203 56.493 56.287 0.004 0.000 1.003 16 K CB 0.343 32.848 32.500 0.009 0.000 0.793 16 K HN 0.010 nan 8.250 nan 0.000 0.494 17 A N 1.620 124.442 122.820 0.002 0.000 2.498 17 A HA 0.181 4.526 4.320 0.042 0.000 0.239 17 A C 0.270 177.855 177.584 0.002 0.000 1.068 17 A CA -0.297 51.742 52.037 0.003 0.000 0.766 17 A CB 0.328 19.328 19.000 -0.000 0.000 1.003 17 A HN -0.014 nan 8.150 nan 0.000 0.497 18 V N 4.435 124.350 119.914 0.002 0.000 2.583 18 V HA 0.197 4.342 4.120 0.042 0.000 0.287 18 V C -1.886 174.209 176.094 0.001 0.000 1.051 18 V CA -1.067 61.235 62.300 0.002 0.000 1.010 18 V CB 0.774 32.599 31.823 0.003 0.000 0.988 18 V HN 0.820 nan 8.190 nan 0.000 0.478 19 P HA 0.105 nan 4.420 nan 0.000 0.264 19 P C -2.550 174.751 177.300 0.002 0.000 1.183 19 P CA -0.575 62.526 63.100 0.001 0.000 0.763 19 P CB -0.217 31.483 31.700 0.001 0.000 0.807 20 P HA 0.028 nan 4.420 nan 0.000 0.265 20 P C 1.105 178.407 177.300 0.004 0.000 1.187 20 P CA 1.363 64.465 63.100 0.003 0.000 0.766 20 P CB 0.253 31.954 31.700 0.003 0.000 0.820 21 G N 1.687 110.491 108.800 0.006 0.000 2.420 21 G HA2 -0.249 3.735 3.960 0.042 0.000 0.221 21 G HA3 -0.249 3.735 3.960 0.042 0.000 0.221 21 G C 0.286 175.190 174.900 0.007 0.000 1.117 21 G CA 0.181 45.285 45.100 0.006 0.000 0.657 21 G HN 0.810 nan 8.290 nan 0.000 0.512 22 T N 0.758 115.316 114.554 0.006 0.000 2.866 22 T HA 0.417 4.792 4.350 0.042 0.000 0.293 22 T C 0.018 174.723 174.700 0.008 0.000 1.005 22 T CA 0.643 62.747 62.100 0.006 0.000 1.162 22 T CB 1.213 70.084 68.868 0.005 0.000 0.968 22 T HN 0.493 nan 8.240 nan 0.000 0.530 23 E N 2.506 122.711 120.200 0.009 0.000 2.089 23 E HA 0.333 4.708 4.350 0.042 0.000 0.284 23 E C -0.510 176.097 176.600 0.012 0.000 1.023 23 E CA -0.652 55.755 56.400 0.012 0.000 0.819 23 E CB 1.228 30.936 29.700 0.013 0.000 1.076 23 E HN 0.494 nan 8.360 nan 0.000 0.396 24 V N 5.906 125.828 119.914 0.013 0.000 2.406 24 V HA 0.170 4.315 4.120 0.042 0.000 0.272 24 V C -1.923 174.180 176.094 0.016 0.000 1.043 24 V CA -1.832 60.476 62.300 0.012 0.000 0.915 24 V CB 0.743 32.573 31.823 0.011 0.000 0.988 24 V HN 0.579 nan 8.190 nan 0.000 0.466 25 P HA 0.060 nan 4.420 nan 0.000 0.267 25 P C 1.047 178.359 177.300 0.020 0.000 1.201 25 P CA -0.041 63.069 63.100 0.016 0.000 0.775 25 P CB 0.712 32.419 31.700 0.012 0.000 0.854 26 L N 2.013 123.251 121.223 0.025 0.000 2.017 26 L HA -0.188 4.177 4.340 0.042 0.000 0.208 26 L C 1.990 178.874 176.870 0.023 0.000 1.073 26 L CA 2.081 56.939 54.840 0.030 0.000 0.745 26 L CB -0.538 41.544 42.059 0.039 0.000 0.894 26 L HN 0.589 nan 8.230 nan 0.000 0.432 27 D N -0.857 119.553 120.400 0.017 0.000 2.221 27 D HA -0.173 4.492 4.640 0.042 0.000 0.204 27 D C 1.931 178.235 176.300 0.006 0.000 0.982 27 D CA 1.391 55.397 54.000 0.011 0.000 0.857 27 D CB -0.323 40.481 40.800 0.008 0.000 0.934 27 D HN 0.281 nan 8.370 nan 0.000 0.475 28 V N 1.117 121.035 119.914 0.008 0.000 2.379 28 V HA -0.210 3.935 4.120 0.042 0.000 0.245 28 V C 2.839 178.935 176.094 0.003 0.000 1.044 28 V CA 1.482 63.785 62.300 0.004 0.000 1.036 28 V CB -0.443 31.383 31.823 0.005 0.000 0.664 28 V HN 0.192 nan 8.190 nan 0.000 0.453 29 M N -0.784 118.821 119.600 0.009 0.000 2.132 29 M HA -0.165 4.340 4.480 0.042 0.000 0.263 29 M C 2.475 178.777 176.300 0.003 0.000 1.065 29 M CA 1.789 57.094 55.300 0.009 0.000 1.122 29 M CB -0.483 32.129 32.600 0.019 0.000 1.365 29 M HN 0.202 nan 8.290 nan 0.000 0.411 30 R N 0.384 120.888 120.500 0.006 0.000 2.091 30 R HA -0.131 4.234 4.340 0.042 0.000 0.238 30 R C 2.144 178.434 176.300 -0.016 0.000 1.136 30 R CA 1.397 57.495 56.100 -0.003 0.000 0.959 30 R CB -0.219 30.082 30.300 0.002 0.000 0.856 30 R HN 0.373 nan 8.270 nan 0.000 0.437 31 K N -0.572 119.820 120.400 -0.013 0.000 2.155 31 K HA -0.029 4.316 4.320 0.042 0.000 0.203 31 K C 2.121 178.707 176.600 -0.023 0.000 1.052 31 K CA 1.105 57.381 56.287 -0.018 0.000 0.948 31 K CB -0.075 32.419 32.500 -0.012 0.000 0.728 31 K HN 0.279 nan 8.250 nan 0.000 0.448 32 G N 1.408 110.196 108.800 -0.020 0.000 2.402 32 G HA2 -0.261 3.724 3.960 0.042 0.000 0.216 32 G HA3 -0.261 3.724 3.960 0.042 0.000 0.216 32 G C 1.456 176.331 174.900 -0.042 0.000 1.162 32 G CA 0.481 45.566 45.100 -0.025 0.000 0.777 32 G HN 0.142 nan 8.290 nan 0.000 0.539 33 M N 0.052 119.627 119.600 -0.042 0.000 2.117 33 M HA -0.038 4.467 4.480 0.042 0.000 0.262 33 M C 2.508 178.757 176.300 -0.085 0.000 1.065 33 M CA 1.281 56.543 55.300 -0.064 0.000 1.114 33 M CB -0.045 32.530 32.600 -0.041 0.000 1.361 33 M HN 0.133 nan 8.290 nan 0.000 0.408 34 E N 0.675 120.836 120.200 -0.065 0.000 2.051 34 E HA -0.240 4.135 4.350 0.042 0.000 0.192 34 E C 1.806 178.368 176.600 -0.064 0.000 0.991 34 E CA 1.660 58.020 56.400 -0.066 0.000 0.799 34 E CB -0.421 29.249 29.700 -0.051 0.000 0.748 34 E HN 0.524 nan 8.360 nan 0.000 0.449 35 K N 1.467 121.835 120.400 -0.053 0.000 2.063 35 K HA -0.125 4.220 4.320 0.042 0.000 0.208 35 K C 1.904 178.469 176.600 -0.058 0.000 1.048 35 K CA 1.824 58.085 56.287 -0.044 0.000 0.928 35 K CB -0.500 31.981 32.500 -0.031 0.000 0.713 35 K HN 0.147 nan 8.250 nan 0.000 0.442 36 V N -2.009 117.851 119.914 -0.091 0.000 3.649 36 V HA 0.460 4.605 4.120 0.042 0.000 0.275 36 V C 0.721 176.661 176.094 -0.257 0.000 1.281 36 V CA -0.252 61.966 62.300 -0.136 0.000 1.143 36 V CB -1.025 30.714 31.823 -0.140 0.000 0.892 36 V HN 0.376 nan 8.190 nan 0.000 0.441 37 A N 0.790 123.481 122.820 -0.214 0.000 2.511 37 A HA 0.512 4.857 4.320 0.042 0.000 0.242 37 A C -0.210 177.276 177.584 -0.164 0.000 1.069 37 A CA -0.128 51.750 52.037 -0.265 0.000 0.763 37 A CB -0.371 18.534 19.000 -0.158 0.000 1.001 37 A HN 0.382 nan 8.150 nan 0.000 0.498 38 F N 1.267 121.144 119.950 -0.121 0.000 2.471 38 F HA 0.268 4.819 4.527 0.040 0.000 0.353 38 F C 1.063 176.822 175.800 -0.068 0.000 1.113 38 F CA -0.113 57.825 58.000 -0.102 0.000 1.262 38 F CB 0.766 39.674 39.000 -0.154 0.000 1.146 38 F HN 0.597 nan 8.300 nan 0.000 0.578 39 K N 2.290 122.793 120.400 0.171 0.000 2.298 39 K HA 0.560 4.905 4.320 0.042 0.000 0.280 39 K C -0.198 176.447 176.600 0.074 0.000 1.032 39 K CA -0.540 55.796 56.287 0.083 0.000 0.958 39 K CB 0.633 33.166 32.500 0.056 0.000 0.978 39 K HN 0.762 nan 8.250 nan 0.000 0.472 40 A N 3.071 125.925 122.820 0.056 0.000 2.425 40 A HA 0.410 4.755 4.320 0.042 0.000 0.242 40 A C -0.069 177.537 177.584 0.036 0.000 1.077 40 A CA 0.021 52.088 52.037 0.051 0.000 0.781 40 A CB 0.222 19.242 19.000 0.033 0.000 1.020 40 A HN 0.933 nan 8.150 nan 0.000 0.494 41 A N 1.057 123.897 122.820 0.034 0.000 2.555 41 A HA 0.243 4.588 4.320 0.042 0.000 0.233 41 A C 1.293 178.886 177.584 0.015 0.000 1.060 41 A CA 0.453 52.502 52.037 0.020 0.000 0.759 41 A CB 0.077 19.084 19.000 0.013 0.000 0.995 41 A HN 1.000 nan 8.150 nan 0.000 0.506 42 D N 1.390 121.797 120.400 0.012 0.000 2.309 42 D HA -0.198 4.467 4.640 0.042 0.000 0.212 42 D C 0.410 176.717 176.300 0.011 0.000 0.968 42 D CA 1.421 55.427 54.000 0.011 0.000 0.882 42 D CB -0.188 40.617 40.800 0.008 0.000 0.918 42 D HN 0.647 nan 8.370 nan 0.000 0.503 43 D N 0.135 120.540 120.400 0.010 0.000 2.342 43 D HA 0.016 4.681 4.640 0.042 0.000 0.221 43 D C 0.486 176.793 176.300 0.012 0.000 1.101 43 D CA -0.503 53.503 54.000 0.009 0.000 0.837 43 D CB -0.061 40.742 40.800 0.007 0.000 0.938 43 D HN 0.168 nan 8.370 nan 0.000 0.508 44 I N 2.378 122.957 120.570 0.015 0.000 2.312 44 I HA 0.155 4.350 4.170 0.042 0.000 0.291 44 I C 0.593 176.726 176.117 0.028 0.000 1.031 44 I CA -0.518 60.794 61.300 0.020 0.000 1.293 44 I CB 0.666 38.676 38.000 0.017 0.000 1.403 44 I HN 0.147 nan 8.210 nan 0.000 0.484 45 Q N 5.783 125.604 119.800 0.036 0.000 2.235 45 Q HA 0.780 5.145 4.340 0.042 0.000 0.256 45 Q C -1.593 174.447 176.000 0.067 0.000 0.951 45 Q CA -0.667 55.161 55.803 0.043 0.000 0.890 45 Q CB 2.695 31.454 28.738 0.034 0.000 1.279 45 Q HN 0.381 nan 8.270 nan 0.000 0.444 46 V N 1.128 121.085 119.914 0.073 0.000 3.007 46 V HA 0.483 4.628 4.120 0.042 0.000 0.311 46 V C -1.372 174.790 176.094 0.114 0.000 1.120 46 V CA -0.641 61.718 62.300 0.098 0.000 0.980 46 V CB 2.191 34.053 31.823 0.065 0.000 1.033 46 V HN 0.978 nan 8.190 nan 0.000 0.429 47 E N 2.948 123.248 120.200 0.167 0.000 2.281 47 E HA 0.395 4.770 4.350 0.042 0.000 0.266 47 E C -1.170 175.528 176.600 0.164 0.000 0.893 47 E CA -0.574 55.931 56.400 0.176 0.000 0.798 47 E CB 1.773 31.619 29.700 0.243 0.000 1.245 47 E HN 0.713 nan 8.360 nan 0.000 0.410 48 Q N 1.860 121.718 119.800 0.098 0.000 2.332 48 Q HA 0.371 4.736 4.340 0.042 0.000 0.263 48 Q C -0.168 175.869 176.000 0.060 0.000 0.979 48 Q CA -0.250 55.583 55.803 0.050 0.000 0.885 48 Q CB 1.535 30.288 28.738 0.025 0.000 1.218 48 Q HN 0.432 nan 8.270 nan 0.000 0.405 49 V N -1.511 118.397 119.914 -0.010 0.000 3.147 49 V HA 0.734 4.878 4.120 0.042 0.000 0.306 49 V C -0.575 175.432 176.094 -0.144 0.000 1.209 49 V CA -1.020 61.263 62.300 -0.028 0.000 1.023 49 V CB 1.937 33.752 31.823 -0.013 0.000 1.059 49 V HN 0.781 nan 8.190 nan 0.000 0.435 50 T N 0.747 115.215 114.554 -0.142 0.000 2.807 50 T HA 0.781 5.156 4.350 0.042 0.000 0.279 50 T C -0.989 173.476 174.700 -0.392 0.000 0.993 50 T CA -0.457 61.515 62.100 -0.214 0.000 0.970 50 T CB 1.344 70.144 68.868 -0.113 0.000 0.950 50 T HN 1.120 nan 8.240 nan 0.000 0.441 51 V N 4.182 123.784 119.914 -0.519 0.000 2.483 51 V HA 0.730 4.875 4.120 0.042 0.000 0.297 51 V C 0.778 176.614 176.094 -0.429 0.000 1.027 51 V CA -0.352 61.463 62.300 -0.809 0.000 0.855 51 V CB 0.798 31.946 31.823 -1.126 0.000 0.995 51 V HN 1.570 nan 8.190 nan 0.000 0.424 52 A N 3.988 126.628 122.820 -0.300 0.000 2.640 52 A HA 0.034 4.379 4.320 0.042 0.000 0.300 52 A C 1.753 179.272 177.584 -0.108 0.000 1.499 52 A CA 1.400 53.365 52.037 -0.121 0.000 0.759 52 A CB -1.525 17.424 19.000 -0.084 0.000 1.048 52 A HN 2.703 nan 8.150 nan 0.000 0.450 53 G N -3.306 105.430 108.800 -0.107 0.000 2.168 53 G HA2 -0.215 3.770 3.960 0.042 0.000 0.263 53 G HA3 -0.215 3.770 3.960 0.042 0.000 0.263 53 G C 0.497 175.334 174.900 -0.104 0.000 0.977 53 G CA 0.793 45.842 45.100 -0.086 0.000 0.659 53 G HN 1.811 nan 8.290 nan 0.000 0.533 54 C N 0.511 119.729 119.300 -0.137 0.000 2.454 54 C HA 0.896 5.381 4.460 0.042 0.000 0.336 54 C C 1.039 175.937 174.990 -0.152 0.000 1.189 54 C CA -0.273 58.667 59.018 -0.130 0.000 1.877 54 C CB 1.284 28.954 27.740 -0.117 0.000 2.348 54 C HN 1.072 nan 8.230 nan 0.000 0.508 55 A N 1.618 124.366 122.820 -0.120 0.000 2.371 55 A HA 0.770 5.115 4.320 0.042 0.000 0.257 55 A C 0.088 177.583 177.584 -0.147 0.000 1.089 55 A CA 0.327 52.292 52.037 -0.119 0.000 0.794 55 A CB 0.189 19.138 19.000 -0.085 0.000 1.029 55 A HN 1.669 nan 8.150 nan 0.000 0.488 56 A N 1.382 124.102 122.820 -0.168 0.000 2.599 56 A HA 0.747 5.092 4.320 0.042 0.000 0.290 56 A C -0.944 176.540 177.584 -0.166 0.000 1.101 56 A CA -0.587 51.331 52.037 -0.200 0.000 0.674 56 A CB 1.089 19.885 19.000 -0.339 0.000 1.277 56 A HN 0.781 nan 8.150 nan 0.000 0.419 57 E N -0.303 119.804 120.200 -0.155 0.000 2.292 57 E HA 0.332 4.707 4.350 0.042 0.000 0.272 57 E C -1.818 174.749 176.600 -0.055 0.000 0.881 57 E CA -0.221 56.142 56.400 -0.063 0.000 0.754 57 E CB 1.859 31.557 29.700 -0.004 0.000 1.201 57 E HN 0.595 nan 8.360 nan 0.000 0.425 58 W N 2.460 123.783 121.300 0.038 0.000 2.311 58 W HA 0.297 4.981 4.660 0.040 0.000 0.310 58 W C -0.427 176.117 176.519 0.042 0.000 1.274 58 W CA -0.436 56.945 57.345 0.061 0.000 1.215 58 W CB 1.017 30.532 29.460 0.092 0.000 1.227 58 W HN 0.172 nan 8.180 nan 0.000 0.523 59 V N 6.229 126.328 119.914 0.309 0.000 2.313 59 V HA 0.402 4.547 4.120 0.042 0.000 0.278 59 V C -0.098 176.099 176.094 0.172 0.000 1.017 59 V CA -1.015 61.389 62.300 0.173 0.000 0.823 59 V CB 0.654 32.529 31.823 0.086 0.000 1.010 59 V HN 0.438 nan 8.190 nan 0.000 0.443 60 R N 3.576 124.155 120.500 0.132 0.000 2.360 60 R HA 0.777 5.142 4.340 0.042 0.000 0.318 60 R C -0.060 176.271 176.300 0.052 0.000 0.950 60 R CA -0.344 55.810 56.100 0.090 0.000 0.837 60 R CB 2.137 32.474 30.300 0.061 0.000 1.165 60 R HN 0.723 nan 8.270 nan 0.000 0.458 61 A N 4.742 127.587 122.820 0.042 0.000 2.246 61 A HA 0.594 4.939 4.320 0.042 0.000 0.291 61 A C -2.077 175.518 177.584 0.020 0.000 1.103 61 A CA -1.562 50.489 52.037 0.023 0.000 0.844 61 A CB 0.008 19.016 19.000 0.014 0.000 1.136 61 A HN 0.469 nan 8.150 nan 0.000 0.500 62 P HA 0.315 nan 4.420 nan 0.000 0.274 62 P C 0.577 177.884 177.300 0.011 0.000 1.231 62 P CA 1.220 64.325 63.100 0.009 0.000 0.790 62 P CB 0.936 32.639 31.700 0.006 0.000 0.951 63 G N 0.480 109.284 108.800 0.006 0.000 2.141 63 G HA2 -0.208 3.777 3.960 0.042 0.000 0.242 63 G HA3 -0.208 3.777 3.960 0.042 0.000 0.242 63 G C 0.091 174.997 174.900 0.010 0.000 0.982 63 G CA -0.264 44.841 45.100 0.008 0.000 0.662 63 G HN 0.689 nan 8.290 nan 0.000 0.527 64 C N 1.338 120.640 119.300 0.005 0.000 2.585 64 C HA 0.544 5.029 4.460 0.042 0.000 0.406 64 C C 0.906 175.876 174.990 -0.034 0.000 1.312 64 C CA -0.456 58.563 59.018 0.001 0.000 1.924 64 C CB 1.111 28.854 27.740 0.005 0.000 2.578 64 C HN 0.557 nan 8.230 nan 0.000 0.580 65 Q N 2.087 121.856 119.800 -0.052 0.000 2.286 65 Q HA 0.489 4.854 4.340 0.042 0.000 0.257 65 Q C 0.030 175.948 176.000 -0.137 0.000 0.941 65 Q CA 0.023 55.764 55.803 -0.103 0.000 0.912 65 Q CB 1.238 29.893 28.738 -0.137 0.000 1.192 65 Q HN 0.859 nan 8.270 nan 0.000 0.410 66 A N 2.137 124.871 122.820 -0.143 0.000 2.462 66 A HA 0.506 4.851 4.320 0.042 0.000 0.243 66 A C 1.125 178.578 177.584 -0.217 0.000 1.076 66 A CA 0.654 52.594 52.037 -0.162 0.000 0.773 66 A CB -0.176 18.731 19.000 -0.155 0.000 1.010 66 A HN 1.249 nan 8.150 nan 0.000 0.493 67 G N 1.018 109.694 108.800 -0.207 0.000 2.217 67 G HA2 -0.198 3.787 3.960 0.042 0.000 0.246 67 G HA3 -0.198 3.787 3.960 0.042 0.000 0.246 67 G C 0.264 175.124 174.900 -0.067 0.000 0.990 67 G CA 0.642 45.595 45.100 -0.245 0.000 0.627 67 G HN 0.818 nan 8.290 nan 0.000 0.522 68 K N 0.465 120.812 120.400 -0.088 0.000 2.208 68 K HA 0.822 5.167 4.320 0.042 0.000 0.247 68 K C -0.172 176.463 176.600 0.058 0.000 0.953 68 K CA 0.007 56.188 56.287 -0.177 0.000 0.837 68 K CB 2.233 34.273 32.500 -0.766 0.000 1.131 68 K HN 0.834 nan 8.250 nan 0.000 0.431 69 A N 2.196 125.050 122.820 0.058 0.000 2.612 69 A HA 0.643 4.988 4.320 0.042 0.000 0.293 69 A C -1.454 176.306 177.584 0.293 0.000 1.075 69 A CA -0.762 51.349 52.037 0.122 0.000 0.680 69 A CB 1.000 19.840 19.000 -0.267 0.000 1.279 69 A HN 0.641 nan 8.150 nan 0.000 0.411 70 I N 1.392 122.144 120.570 0.303 0.000 2.406 70 I HA 0.352 4.547 4.170 0.042 0.000 0.290 70 I C -0.876 175.358 176.117 0.194 0.000 0.999 70 I CA -0.790 60.685 61.300 0.292 0.000 1.124 70 I CB 1.825 40.004 38.000 0.297 0.000 1.289 70 I HN 0.574 nan 8.210 nan 0.000 0.441 71 L N 8.141 129.457 121.223 0.155 0.000 2.260 71 L HA 0.345 4.710 4.340 0.042 0.000 0.289 71 L C -1.312 175.600 176.870 0.070 0.000 1.057 71 L CA 0.041 54.932 54.840 0.085 0.000 0.811 71 L CB 0.226 42.338 42.059 0.088 0.000 1.184 71 L HN 0.427 nan 8.230 nan 0.000 0.429 72 Y N 5.482 125.769 120.300 -0.021 0.000 2.331 72 Y HA 0.615 5.189 4.550 0.040 0.000 0.338 72 Y C -0.996 174.883 175.900 -0.035 0.000 0.992 72 Y CA -0.701 57.384 58.100 -0.025 0.000 1.121 72 Y CB 1.295 39.755 38.460 -0.000 0.000 1.184 72 Y HN 0.551 nan 8.280 nan 0.000 0.469 73 L N 7.349 128.144 121.223 -0.714 0.000 2.295 73 L HA 0.321 4.686 4.340 0.042 0.000 0.281 73 L C -0.476 176.079 176.870 -0.525 0.000 1.018 73 L CA -1.063 53.503 54.840 -0.457 0.000 0.841 73 L CB 0.571 42.347 42.059 -0.472 0.000 1.218 73 L HN 0.746 nan 8.230 nan 0.000 0.424 74 H N 1.074 120.050 119.070 -0.156 0.000 2.679 74 H HA 0.538 5.119 4.556 0.042 0.000 0.369 74 H C 0.448 175.574 175.328 -0.337 0.000 1.178 74 H CA -0.198 55.605 56.048 -0.409 0.000 1.419 74 H CB 0.684 29.995 29.762 -0.750 0.000 1.458 74 H HN 0.548 nan 8.280 nan 0.000 0.605 75 G N -0.986 107.699 108.800 -0.192 0.000 2.543 75 G HA2 0.453 4.438 3.960 0.042 0.000 0.290 75 G HA3 0.453 4.438 3.960 0.042 0.000 0.290 75 G C 0.450 175.446 174.900 0.161 0.000 1.310 75 G CA -0.879 44.233 45.100 0.020 0.000 1.025 75 G HN 1.526 nan 8.290 nan 0.000 0.502 76 G N -2.755 106.125 108.800 0.134 0.000 2.207 76 G HA2 0.388 4.373 3.960 0.042 0.000 0.193 76 G HA3 0.388 4.373 3.960 0.042 0.000 0.193 76 G C 1.051 176.025 174.900 0.123 0.000 1.050 76 G CA 0.673 45.858 45.100 0.142 0.000 0.780 76 G HN 2.318 nan 8.290 nan 0.000 0.504 77 G N -0.371 108.507 108.800 0.131 0.000 2.269 77 G HA2 -0.203 3.782 3.960 0.042 0.000 0.277 77 G HA3 -0.203 3.782 3.960 0.042 0.000 0.277 77 G C 0.842 175.966 174.900 0.373 0.000 1.008 77 G CA 1.344 46.624 45.100 0.300 0.000 0.774 77 G HN 1.953 nan 8.290 nan 0.000 0.511 78 Y N -4.350 116.016 120.300 0.109 0.000 4.881 78 Y HA -0.381 4.194 4.550 0.041 0.000 0.241 78 Y C 2.152 178.109 175.900 0.095 0.000 0.985 78 Y CA 2.164 60.244 58.100 -0.034 0.000 1.976 78 Y CB -1.775 36.326 38.460 -0.597 0.000 1.528 78 Y HN 1.133 nan 8.280 nan 0.000 0.581 79 V N -3.263 116.794 119.914 0.238 0.000 3.562 79 V HA 0.377 4.522 4.120 0.042 0.000 0.270 79 V C 0.618 176.788 176.094 0.126 0.000 1.418 79 V CA 0.817 63.232 62.300 0.191 0.000 1.033 79 V CB 0.635 32.566 31.823 0.180 0.000 0.820 79 V HN 0.305 nan 8.190 nan 0.000 0.441 80 M N -0.402 119.265 119.600 0.112 0.000 3.372 80 M HA 0.915 5.420 4.480 0.042 0.000 0.292 80 M C 0.169 176.502 176.300 0.056 0.000 1.391 80 M CA -0.100 55.238 55.300 0.062 0.000 0.786 80 M CB 1.455 34.084 32.600 0.049 0.000 1.798 80 M HN 0.863 nan 8.290 nan 0.000 0.442 81 G N 0.747 109.526 108.800 -0.035 0.000 2.699 81 G HA2 0.289 4.274 3.960 0.042 0.000 0.686 81 G HA3 0.289 4.274 3.960 0.042 0.000 0.686 81 G C -0.724 173.846 174.900 -0.549 0.000 1.301 81 G CA -0.110 44.880 45.100 -0.184 0.000 0.816 81 G HN 2.087 nan 8.290 nan 0.000 0.595 82 S N -0.949 114.297 115.700 -0.757 0.000 2.694 82 S HA 0.648 5.143 4.470 0.042 0.000 0.273 82 S C 1.124 175.450 174.600 -0.457 0.000 1.180 82 S CA -0.100 57.713 58.200 -0.646 0.000 0.864 82 S CB 0.644 63.676 63.200 -0.280 0.000 1.198 82 S HN 1.190 nan 8.310 nan 0.000 0.499 83 I N 1.371 121.797 120.570 -0.239 0.000 2.163 83 I HA -0.171 4.024 4.170 0.042 0.000 0.243 83 I C 2.648 178.727 176.117 -0.064 0.000 1.085 83 I CA 2.059 63.297 61.300 -0.104 0.000 1.347 83 I CB -0.649 37.307 38.000 -0.073 0.000 1.044 83 I HN 0.790 nan 8.210 nan 0.000 0.408 84 N N 0.540 119.193 118.700 -0.079 0.000 2.120 84 N HA -0.202 4.563 4.740 0.042 0.000 0.188 84 N C 1.849 177.328 175.510 -0.052 0.000 1.024 84 N CA 2.218 55.236 53.050 -0.054 0.000 0.852 84 N CB -0.171 38.282 38.487 -0.058 0.000 1.003 84 N HN 0.427 nan 8.380 nan 0.000 0.424 85 T N -3.689 110.829 114.554 -0.059 0.000 2.962 85 T HA -0.074 4.301 4.350 0.042 0.000 0.270 85 T C 1.029 175.666 174.700 -0.104 0.000 1.088 85 T CA 1.270 63.332 62.100 -0.064 0.000 1.127 85 T CB -0.387 68.467 68.868 -0.023 0.000 0.883 85 T HN 0.295 nan 8.240 nan 0.000 0.493 86 H N -0.613 118.385 119.070 -0.121 0.000 2.755 86 H HA 0.473 5.054 4.556 0.040 0.000 0.273 86 H C 2.113 177.386 175.328 -0.092 0.000 1.055 86 H CA -0.376 55.622 56.048 -0.083 0.000 1.191 86 H CB 0.103 29.863 29.762 -0.002 0.000 1.536 86 H HN 0.218 nan 8.280 nan 0.000 0.529 87 R N 0.104 120.612 120.500 0.013 0.000 2.117 87 R HA -0.180 4.185 4.340 0.042 0.000 0.243 87 R C 2.170 178.463 176.300 -0.011 0.000 1.143 87 R CA 1.633 57.729 56.100 -0.006 0.000 0.968 87 R CB -0.019 30.282 30.300 0.003 0.000 0.863 87 R HN 0.232 nan 8.270 nan 0.000 0.444 88 S N 0.186 115.898 115.700 0.020 0.000 2.345 88 S HA -0.193 4.302 4.470 0.042 0.000 0.220 88 S C 1.976 176.619 174.600 0.072 0.000 1.031 88 S CA 1.513 59.766 58.200 0.088 0.000 0.996 88 S CB -0.184 63.129 63.200 0.190 0.000 0.882 88 S HN 0.464 nan 8.310 nan 0.000 0.445 89 M N 0.887 120.515 119.600 0.047 0.000 2.159 89 M HA -0.060 4.445 4.480 0.042 0.000 0.263 89 M C 1.828 177.997 176.300 -0.219 0.000 1.063 89 M CA 1.585 56.848 55.300 -0.061 0.000 1.110 89 M CB -0.219 32.331 32.600 -0.085 0.000 1.374 89 M HN 0.292 nan 8.290 nan 0.000 0.411 90 V N 0.352 120.108 119.914 -0.262 0.000 2.515 90 V HA -0.153 3.992 4.120 0.042 0.000 0.250 90 V C 2.572 178.555 176.094 -0.185 0.000 1.058 90 V CA 1.876 63.956 62.300 -0.367 0.000 1.064 90 V CB -1.538 30.055 31.823 -0.383 0.000 0.675 90 V HN 0.730 nan 8.190 nan 0.000 0.461 91 G N -0.306 108.423 108.800 -0.119 0.000 2.418 91 G HA2 -0.192 3.793 3.960 0.042 0.000 0.217 91 G HA3 -0.192 3.793 3.960 0.042 0.000 0.217 91 G C 1.457 176.299 174.900 -0.098 0.000 1.158 91 G CA 0.523 45.581 45.100 -0.069 0.000 0.771 91 G HN 0.474 nan 8.290 nan 0.000 0.545 92 E N 0.392 120.483 120.200 -0.181 0.000 2.208 92 E HA 0.016 4.391 4.350 0.042 0.000 0.193 92 E C 2.527 179.040 176.600 -0.145 0.000 0.988 92 E CA 0.262 56.527 56.400 -0.224 0.000 0.828 92 E CB -0.110 29.297 29.700 -0.488 0.000 0.763 92 E HN 0.523 nan 8.360 nan 0.000 0.478 93 I N 0.596 121.082 120.570 -0.140 0.000 2.353 93 I HA -0.202 3.993 4.170 0.042 0.000 0.248 93 I C 2.537 178.649 176.117 -0.009 0.000 1.119 93 I CA 0.798 62.051 61.300 -0.078 0.000 1.417 93 I CB -0.174 37.759 38.000 -0.113 0.000 1.078 93 I HN 0.028 nan 8.210 nan 0.000 0.421 94 S N 0.885 116.580 115.700 -0.008 0.000 2.382 94 S HA -0.224 4.271 4.470 0.042 0.000 0.228 94 S C 2.268 176.899 174.600 0.052 0.000 1.027 94 S CA 1.323 59.556 58.200 0.054 0.000 0.991 94 S CB -0.228 63.003 63.200 0.052 0.000 0.823 94 S HN 0.324 nan 8.310 nan 0.000 0.469 95 R N 0.356 120.863 120.500 0.012 0.000 2.073 95 R HA -0.022 4.343 4.340 0.042 0.000 0.234 95 R C 2.406 178.725 176.300 0.031 0.000 1.134 95 R CA 1.434 57.541 56.100 0.013 0.000 0.952 95 R CB -0.698 29.591 30.300 -0.019 0.000 0.850 95 R HN 0.486 nan 8.270 nan 0.000 0.433 96 A N 0.154 122.989 122.820 0.026 0.000 1.968 96 A HA -0.114 4.231 4.320 0.042 0.000 0.217 96 A C 2.032 179.665 177.584 0.082 0.000 1.169 96 A CA 1.696 53.761 52.037 0.046 0.000 0.638 96 A CB -0.334 18.687 19.000 0.034 0.000 0.812 96 A HN 0.565 nan 8.150 nan 0.000 0.446 97 S N -1.586 114.179 115.700 0.108 0.000 2.548 97 S HA 0.079 4.574 4.470 0.042 0.000 0.215 97 S C 0.604 175.358 174.600 0.257 0.000 0.976 97 S CA 0.620 58.931 58.200 0.184 0.000 0.908 97 S CB -0.335 62.988 63.200 0.205 0.000 0.781 97 S HN 0.576 nan 8.310 nan 0.000 0.519 98 Q N 0.182 120.080 119.800 0.163 0.000 2.468 98 Q HA -0.173 4.192 4.340 0.042 0.000 0.289 98 Q C -0.119 175.960 176.000 0.132 0.000 1.299 98 Q CA 0.608 56.485 55.803 0.124 0.000 0.838 98 Q CB -2.360 26.441 28.738 0.105 0.000 1.195 98 Q HN 0.839 nan 8.270 nan 0.000 0.456 99 A N -0.616 122.308 122.820 0.173 0.000 2.520 99 A HA 0.853 5.198 4.320 0.042 0.000 0.298 99 A C -0.475 177.211 177.584 0.171 0.000 1.051 99 A CA -0.064 52.069 52.037 0.160 0.000 0.690 99 A CB 1.497 20.680 19.000 0.306 0.000 1.281 99 A HN 0.532 nan 8.150 nan 0.000 0.402 100 A N 0.626 123.536 122.820 0.150 0.000 2.407 100 A HA 0.686 5.031 4.320 0.042 0.000 0.248 100 A C 0.518 178.312 177.584 0.350 0.000 1.082 100 A CA 0.414 52.582 52.037 0.218 0.000 0.785 100 A CB 0.196 19.280 19.000 0.141 0.000 1.020 100 A HN 2.374 nan 8.150 nan 0.000 0.489 101 A N 1.654 124.684 122.820 0.350 0.000 2.350 101 A HA 0.640 4.985 4.320 0.042 0.000 0.324 101 A C -0.546 177.164 177.584 0.211 0.000 1.118 101 A CA -0.504 51.698 52.037 0.275 0.000 0.783 101 A CB 0.886 19.977 19.000 0.152 0.000 1.236 101 A HN 0.921 nan 8.150 nan 0.000 0.457 102 L N 3.224 124.442 121.223 -0.008 0.000 2.264 102 L HA 0.341 4.706 4.340 0.042 0.000 0.287 102 L C -1.196 175.603 176.870 -0.119 0.000 1.039 102 L CA -0.725 53.900 54.840 -0.359 0.000 0.829 102 L CB 0.966 42.680 42.059 -0.575 0.000 1.211 102 L HN 0.704 nan 8.230 nan 0.000 0.427 103 L N 6.382 127.554 121.223 -0.085 0.000 2.259 103 L HA 0.335 4.700 4.340 0.042 0.000 0.288 103 L C -0.490 176.365 176.870 -0.026 0.000 1.051 103 L CA 0.152 55.011 54.840 0.031 0.000 0.824 103 L CB 0.925 43.009 42.059 0.042 0.000 1.206 103 L HN 0.481 nan 8.230 nan 0.000 0.429 104 L N 3.967 125.202 121.223 0.020 0.000 2.305 104 L HA 0.216 4.581 4.340 0.042 0.000 0.281 104 L C -0.185 176.722 176.870 0.061 0.000 1.085 104 L CA -0.316 54.525 54.840 0.001 0.000 0.813 104 L CB 1.197 43.276 42.059 0.034 0.000 1.157 104 L HN 0.613 nan 8.230 nan 0.000 0.436 105 D N 3.944 124.326 120.400 -0.030 0.000 2.631 105 D HA 0.118 4.783 4.640 0.042 0.000 0.227 105 D C -0.297 175.954 176.300 -0.082 0.000 1.146 105 D CA -0.349 53.607 54.000 -0.074 0.000 1.009 105 D CB -0.138 40.605 40.800 -0.096 0.000 1.057 105 D HN 0.226 nan 8.370 nan 0.000 0.509 106 Y N -0.252 120.045 120.300 -0.005 0.000 2.426 106 Y HA 0.336 4.912 4.550 0.042 0.000 0.344 106 Y C 0.703 176.598 175.900 -0.008 0.000 1.256 106 Y CA -1.057 57.013 58.100 -0.049 0.000 1.451 106 Y CB 0.429 38.836 38.460 -0.089 0.000 1.342 106 Y HN -0.079 nan 8.280 nan 0.000 0.600 107 R N 2.179 122.768 120.500 0.149 0.000 2.570 107 R HA 0.282 4.647 4.340 0.042 0.000 0.277 107 R C -0.775 175.693 176.300 0.280 0.000 1.039 107 R CA -0.036 56.107 56.100 0.073 0.000 1.065 107 R CB 0.120 30.332 30.300 -0.146 0.000 0.964 107 R HN 0.687 nan 8.270 nan 0.000 0.428 108 L N 1.721 123.112 121.223 0.280 0.000 2.322 108 L HA 0.590 4.955 4.340 0.042 0.000 0.269 108 L C 0.235 177.297 176.870 0.320 0.000 1.012 108 L CA -0.983 54.033 54.840 0.293 0.000 0.815 108 L CB 1.815 43.973 42.059 0.164 0.000 1.295 108 L HN 0.655 nan 8.230 nan 0.000 0.438 109 A N 2.017 125.028 122.820 0.318 0.000 2.264 109 A HA 0.575 4.920 4.320 0.042 0.000 0.304 109 A C -1.881 175.808 177.584 0.175 0.000 1.100 109 A CA -1.296 50.898 52.037 0.262 0.000 0.839 109 A CB 0.267 19.487 19.000 0.366 0.000 1.121 109 A HN 0.612 nan 8.150 nan 0.000 0.496 110 P HA -0.025 nan 4.420 nan 0.000 0.236 110 P C 0.381 177.683 177.300 0.003 0.000 1.177 110 P CA 0.785 63.933 63.100 0.079 0.000 0.773 110 P CB 0.324 32.058 31.700 0.057 0.000 0.878 111 E N -0.227 119.936 120.200 -0.062 0.000 2.085 111 E HA -0.139 4.236 4.350 0.042 0.000 0.194 111 E C 0.607 176.919 176.600 -0.480 0.000 0.994 111 E CA 1.199 57.427 56.400 -0.288 0.000 0.801 111 E CB -0.482 28.989 29.700 -0.382 0.000 0.743 111 E HN 0.522 nan 8.360 nan 0.000 0.453 112 H N -0.344 118.776 119.070 0.084 0.000 2.716 112 H HA 0.237 4.818 4.556 0.041 0.000 0.260 112 H C -2.342 173.056 175.328 0.117 0.000 1.280 112 H CA -2.047 54.048 56.048 0.078 0.000 1.506 112 H CB 0.720 30.533 29.762 0.085 0.000 1.514 112 H HN 0.123 nan 8.280 nan 0.000 0.502 113 P HA 0.002 nan 4.420 nan 0.000 0.275 113 P C 0.404 177.699 177.300 -0.007 0.000 1.266 113 P CA -0.588 62.573 63.100 0.102 0.000 0.793 113 P CB 1.052 32.766 31.700 0.023 0.000 1.074 114 F N 2.389 122.025 119.950 -0.523 0.000 2.642 114 F HA 0.036 4.588 4.527 0.042 0.000 0.371 114 F C -1.459 174.119 175.800 -0.370 0.000 1.120 114 F CA -1.059 56.468 58.000 -0.789 0.000 1.331 114 F CB -0.247 37.883 39.000 -1.450 0.000 1.044 114 F HN 0.216 nan 8.300 nan 0.000 0.594 115 P HA 0.207 nan 4.420 nan 0.000 0.248 115 P C 0.319 177.421 177.300 -0.330 0.000 1.708 115 P CA 0.530 62.980 63.100 -1.084 0.000 1.062 115 P CB 0.158 31.064 31.700 -1.323 0.000 1.562 116 A N 1.619 124.359 122.820 -0.134 0.000 1.892 116 A HA -0.149 4.196 4.320 0.042 0.000 0.218 116 A C 2.364 179.983 177.584 0.057 0.000 1.188 116 A CA 2.229 54.265 52.037 -0.001 0.000 0.631 116 A CB -1.393 17.670 19.000 0.106 0.000 0.822 116 A HN 0.305 nan 8.150 nan 0.000 0.447 117 A N -0.707 122.225 122.820 0.186 0.000 1.940 117 A HA -0.012 4.333 4.320 0.042 0.000 0.219 117 A C 2.233 179.784 177.584 -0.056 0.000 1.176 117 A CA 1.938 54.041 52.037 0.111 0.000 0.631 117 A CB -0.939 18.167 19.000 0.176 0.000 0.814 117 A HN 0.482 nan 8.150 nan 0.000 0.446 118 V N -0.032 119.879 119.914 -0.006 0.000 2.358 118 V HA -0.257 3.888 4.120 0.042 0.000 0.246 118 V C 2.333 178.360 176.094 -0.112 0.000 1.047 118 V CA 2.174 64.427 62.300 -0.077 0.000 1.035 118 V CB -0.985 30.803 31.823 -0.058 0.000 0.658 118 V HN 0.628 nan 8.190 nan 0.000 0.452 119 E N 0.214 120.355 120.200 -0.099 0.000 2.085 119 E HA -0.244 4.131 4.350 0.042 0.000 0.194 119 E C 1.994 178.561 176.600 -0.055 0.000 0.994 119 E CA 1.565 57.916 56.400 -0.081 0.000 0.801 119 E CB -0.217 29.437 29.700 -0.077 0.000 0.743 119 E HN 0.598 nan 8.360 nan 0.000 0.453 120 D N -0.075 120.298 120.400 -0.046 0.000 2.117 120 D HA -0.108 4.557 4.640 0.042 0.000 0.197 120 D C 1.997 178.272 176.300 -0.042 0.000 0.987 120 D CA 1.311 55.293 54.000 -0.030 0.000 0.829 120 D CB -0.669 40.140 40.800 0.016 0.000 0.961 120 D HN 0.267 nan 8.370 nan 0.000 0.460 121 G N 0.727 109.474 108.800 -0.088 0.000 2.421 121 G HA2 -0.219 3.766 3.960 0.042 0.000 0.216 121 G HA3 -0.219 3.766 3.960 0.042 0.000 0.216 121 G C 1.873 176.755 174.900 -0.030 0.000 1.171 121 G CA 0.852 45.891 45.100 -0.101 0.000 0.775 121 G HN 0.241 nan 8.290 nan 0.000 0.543 122 V N 1.535 121.425 119.914 -0.039 0.000 2.343 122 V HA -0.125 4.019 4.120 0.042 0.000 0.247 122 V C 3.321 179.471 176.094 0.093 0.000 1.051 122 V CA 2.015 64.329 62.300 0.022 0.000 1.036 122 V CB -0.800 31.003 31.823 -0.034 0.000 0.654 122 V HN 0.483 nan 8.190 nan 0.000 0.451 123 A N -0.119 122.730 122.820 0.049 0.000 1.933 123 A HA -0.077 4.268 4.320 0.042 0.000 0.218 123 A C 2.404 180.061 177.584 0.121 0.000 1.175 123 A CA 1.952 54.031 52.037 0.071 0.000 0.628 123 A CB -0.665 18.351 19.000 0.027 0.000 0.814 123 A HN 0.562 nan 8.150 nan 0.000 0.444 124 A N -1.553 121.319 122.820 0.088 0.000 1.898 124 A HA -0.072 4.273 4.320 0.042 0.000 0.216 124 A C 2.130 179.862 177.584 0.246 0.000 1.181 124 A CA 1.606 53.705 52.037 0.104 0.000 0.620 124 A CB -0.759 18.239 19.000 -0.002 0.000 0.819 124 A HN 0.668 nan 8.150 nan 0.000 0.442 125 Y N 0.598 120.943 120.300 0.075 0.000 2.145 125 Y HA -0.175 4.402 4.550 0.044 0.000 0.286 125 Y C 2.485 178.457 175.900 0.119 0.000 1.145 125 Y CA 1.904 60.052 58.100 0.080 0.000 1.148 125 Y CB -0.407 38.070 38.460 0.030 0.000 0.981 125 Y HN 0.254 nan 8.280 nan 0.000 0.507 126 R N -1.361 119.200 120.500 0.103 0.000 2.091 126 R HA -0.258 4.107 4.340 0.042 0.000 0.238 126 R C 2.133 178.467 176.300 0.057 0.000 1.136 126 R CA 1.864 57.975 56.100 0.019 0.000 0.959 126 R CB -1.024 29.326 30.300 0.083 0.000 0.856 126 R HN 0.562 nan 8.270 nan 0.000 0.437 127 W N 1.390 122.674 121.300 -0.026 0.000 2.338 127 W HA -0.185 4.499 4.660 0.040 0.000 0.304 127 W C 1.605 178.147 176.519 0.037 0.000 1.212 127 W CA 1.410 58.758 57.345 0.006 0.000 1.264 127 W CB -0.315 29.147 29.460 0.004 0.000 1.142 127 W HN -0.012 nan 8.180 nan 0.000 0.512 128 L N -0.021 121.301 121.223 0.165 0.000 2.046 128 L HA -0.263 4.102 4.340 0.042 0.000 0.208 128 L C 2.543 179.417 176.870 0.006 0.000 1.077 128 L CA 1.368 56.233 54.840 0.041 0.000 0.747 128 L CB -0.997 41.083 42.059 0.035 0.000 0.896 128 L HN 0.060 nan 8.230 nan 0.000 0.432 129 L N -0.639 120.504 121.223 -0.134 0.000 2.046 129 L HA -0.226 4.139 4.340 0.042 0.000 0.208 129 L C 2.144 178.950 176.870 -0.107 0.000 1.077 129 L CA 1.046 55.806 54.840 -0.134 0.000 0.747 129 L CB -0.620 41.295 42.059 -0.240 0.000 0.896 129 L HN 0.267 nan 8.230 nan 0.000 0.432 130 D N -0.632 119.684 120.400 -0.140 0.000 2.178 130 D HA -0.154 4.511 4.640 0.042 0.000 0.202 130 D C 2.306 178.475 176.300 -0.219 0.000 0.974 130 D CA 0.771 54.677 54.000 -0.156 0.000 0.841 130 D CB -0.085 40.631 40.800 -0.139 0.000 0.953 130 D HN 0.214 nan 8.370 nan 0.000 0.478 131 Q N -0.621 118.991 119.800 -0.314 0.000 2.364 131 Q HA 0.072 4.437 4.340 0.042 0.000 0.207 131 Q C 1.577 177.446 176.000 -0.219 0.000 0.970 131 Q CA 1.141 56.752 55.803 -0.319 0.000 0.888 131 Q CB 0.203 28.720 28.738 -0.369 0.000 0.951 131 Q HN 0.417 nan 8.270 nan 0.000 0.469 132 G N -0.996 107.712 108.800 -0.153 0.000 2.205 132 G HA2 -0.199 3.786 3.960 0.042 0.000 0.180 132 G HA3 -0.199 3.786 3.960 0.042 0.000 0.180 132 G C -0.233 174.550 174.900 -0.195 0.000 1.004 132 G CA -0.541 44.443 45.100 -0.194 0.000 0.670 132 G HN 0.208 nan 8.290 nan 0.000 0.496 133 F N 2.626 122.526 119.950 -0.083 0.000 2.495 133 F HA 0.463 5.015 4.527 0.042 0.000 0.365 133 F C 1.161 176.938 175.800 -0.040 0.000 1.090 133 F CA -0.157 57.830 58.000 -0.021 0.000 1.235 133 F CB 0.763 39.780 39.000 0.028 0.000 1.119 133 F HN -0.225 nan 8.300 nan 0.000 0.562 134 K N 5.204 125.675 120.400 0.117 0.000 2.270 134 K HA 0.154 4.499 4.320 0.042 0.000 0.276 134 K C -1.713 174.892 176.600 0.009 0.000 1.023 134 K CA -1.746 54.511 56.287 -0.051 0.000 0.955 134 K CB 0.673 32.973 32.500 -0.332 0.000 0.975 134 K HN 0.206 nan 8.250 nan 0.000 0.471 135 P HA -0.212 nan 4.420 nan 0.000 0.216 135 P C 1.116 178.507 177.300 0.151 0.000 1.150 135 P CA 1.368 64.534 63.100 0.111 0.000 0.843 135 P CB 0.257 32.014 31.700 0.093 0.000 0.787 136 Q N -0.919 118.895 119.800 0.022 0.000 2.500 136 Q HA -0.165 4.200 4.340 0.042 0.000 0.213 136 Q C 0.722 176.855 176.000 0.221 0.000 0.974 136 Q CA 1.568 57.419 55.803 0.080 0.000 0.918 136 Q CB -1.243 27.465 28.738 -0.050 0.000 0.980 136 Q HN 0.525 nan 8.270 nan 0.000 0.505 137 H N -0.440 118.703 119.070 0.121 0.000 2.594 137 H HA 0.417 4.997 4.556 0.041 0.000 0.279 137 H C -0.027 175.336 175.328 0.058 0.000 1.042 137 H CA -0.552 55.402 56.048 -0.157 0.000 1.177 137 H CB 0.731 30.409 29.762 -0.140 0.000 1.524 137 H HN 0.030 nan 8.280 nan 0.000 0.537 138 L N 0.066 121.621 121.223 0.554 0.000 2.322 138 L HA 0.518 4.882 4.340 0.042 0.000 0.269 138 L C -0.019 177.265 176.870 0.690 0.000 1.012 138 L CA -0.753 54.438 54.840 0.586 0.000 0.815 138 L CB 2.111 44.429 42.059 0.431 0.000 1.295 138 L HN -0.034 nan 8.230 nan 0.000 0.438 139 S N 0.929 116.934 115.700 0.509 0.000 2.550 139 S HA 0.719 5.213 4.470 0.042 0.000 0.270 139 S C -1.320 173.381 174.600 0.168 0.000 1.145 139 S CA -0.527 57.821 58.200 0.247 0.000 0.852 139 S CB 1.362 64.605 63.200 0.072 0.000 1.119 139 S HN 0.427 nan 8.310 nan 0.000 0.465 140 I N 2.487 123.086 120.570 0.048 0.000 2.465 140 I HA 0.626 4.821 4.170 0.042 0.000 0.291 140 I C -0.220 175.857 176.117 -0.068 0.000 1.014 140 I CA -0.560 60.727 61.300 -0.022 0.000 1.093 140 I CB 2.063 39.991 38.000 -0.119 0.000 1.267 140 I HN 0.532 nan 8.210 nan 0.000 0.431 141 S N 3.165 118.798 115.700 -0.111 0.000 2.579 141 S HA 0.965 5.460 4.470 0.042 0.000 0.272 141 S C -0.840 173.401 174.600 -0.599 0.000 1.141 141 S CA -0.352 57.739 58.200 -0.182 0.000 0.843 141 S CB 2.252 65.485 63.200 0.054 0.000 1.122 141 S HN 1.022 nan 8.310 nan 0.000 0.468 142 G N 1.691 110.138 108.800 -0.590 0.000 2.489 142 G HA2 0.462 4.447 3.960 0.042 0.000 0.291 142 G HA3 0.462 4.447 3.960 0.042 0.000 0.291 142 G C -2.454 172.226 174.900 -0.366 0.000 1.487 142 G CA -0.588 44.014 45.100 -0.831 0.000 0.795 142 G HN 0.777 nan 8.290 nan 0.000 0.513 143 D N -0.231 120.028 120.400 -0.234 0.000 2.350 143 D HA 0.691 5.356 4.640 0.042 0.000 0.245 143 D C 0.720 176.969 176.300 -0.085 0.000 1.036 143 D CA 0.213 54.138 54.000 -0.125 0.000 0.848 143 D CB 1.900 42.684 40.800 -0.027 0.000 1.307 143 D HN 0.768 nan 8.370 nan 0.000 0.469 144 S N 1.111 116.783 115.700 -0.047 0.000 4.114 144 S HA -0.385 4.110 4.470 0.042 0.000 0.618 144 S C 1.755 176.428 174.600 0.121 0.000 1.937 144 S CA 2.188 60.461 58.200 0.122 0.000 4.228 144 S CB -1.600 61.705 63.200 0.175 0.000 0.216 144 S HN 1.153 nan 8.310 nan 0.000 0.528 145 A N 0.921 123.797 122.820 0.094 0.000 1.948 145 A HA 0.070 4.415 4.320 0.042 0.000 0.220 145 A C 2.446 179.744 177.584 -0.475 0.000 1.177 145 A CA 2.631 54.557 52.037 -0.186 0.000 0.636 145 A CB -1.549 17.134 19.000 -0.528 0.000 0.815 145 A HN 1.571 nan 8.150 nan 0.000 0.449 146 G N -0.810 107.775 108.800 -0.357 0.000 2.422 146 G HA2 0.063 4.048 3.960 0.042 0.000 0.218 146 G HA3 0.063 4.048 3.960 0.042 0.000 0.218 146 G C 1.461 176.172 174.900 -0.315 0.000 1.140 146 G CA 1.185 46.043 45.100 -0.403 0.000 0.775 146 G HN 0.697 nan 8.290 nan 0.000 0.545 147 G N 0.762 109.444 108.800 -0.196 0.000 2.402 147 G HA2 0.084 4.069 3.960 0.042 0.000 0.216 147 G HA3 0.084 4.069 3.960 0.042 0.000 0.216 147 G C 1.737 176.582 174.900 -0.091 0.000 1.162 147 G CA 1.290 46.304 45.100 -0.143 0.000 0.777 147 G HN 0.534 nan 8.290 nan 0.000 0.539 148 G N 0.619 109.398 108.800 -0.034 0.000 2.402 148 G HA2 -0.129 3.856 3.960 0.042 0.000 0.216 148 G HA3 -0.129 3.856 3.960 0.042 0.000 0.216 148 G C 1.711 176.603 174.900 -0.014 0.000 1.162 148 G CA 0.502 45.609 45.100 0.011 0.000 0.777 148 G HN 0.366 nan 8.290 nan 0.000 0.539 149 L N 0.561 121.743 121.223 -0.068 0.000 2.127 149 L HA -0.104 4.261 4.340 0.042 0.000 0.211 149 L C 2.961 179.733 176.870 -0.164 0.000 1.089 149 L CA 0.861 55.636 54.840 -0.107 0.000 0.757 149 L CB -0.207 41.667 42.059 -0.308 0.000 0.899 149 L HN 0.132 nan 8.230 nan 0.000 0.434 150 V N -0.140 119.659 119.914 -0.192 0.000 2.287 150 V HA -0.332 3.813 4.120 0.042 0.000 0.248 150 V C 2.474 178.482 176.094 -0.145 0.000 1.053 150 V CA 1.423 63.607 62.300 -0.194 0.000 1.027 150 V CB -0.371 31.337 31.823 -0.193 0.000 0.646 150 V HN 0.348 nan 8.190 nan 0.000 0.447 151 L N -0.212 120.954 121.223 -0.095 0.000 2.056 151 L HA -0.107 4.258 4.340 0.042 0.000 0.207 151 L C 2.740 179.585 176.870 -0.043 0.000 1.078 151 L CA 2.301 57.106 54.840 -0.057 0.000 0.749 151 L CB -1.764 40.282 42.059 -0.021 0.000 0.901 151 L HN 0.400 nan 8.230 nan 0.000 0.433 152 A N -0.278 122.527 122.820 -0.025 0.000 1.877 152 A HA -0.158 4.187 4.320 0.042 0.000 0.216 152 A C 2.450 179.942 177.584 -0.154 0.000 1.186 152 A CA 1.806 53.838 52.037 -0.008 0.000 0.620 152 A CB -0.804 18.234 19.000 0.063 0.000 0.822 152 A HN 0.208 nan 8.150 nan 0.000 0.443 153 V N 0.097 119.910 119.914 -0.169 0.000 2.332 153 V HA -0.268 3.877 4.120 0.042 0.000 0.248 153 V C 2.579 178.535 176.094 -0.229 0.000 1.055 153 V CA 1.987 64.157 62.300 -0.217 0.000 1.038 153 V CB -0.717 30.977 31.823 -0.215 0.000 0.651 153 V HN 0.566 nan 8.190 nan 0.000 0.450 154 L N -0.720 120.382 121.223 -0.201 0.000 2.017 154 L HA -0.152 4.213 4.340 0.042 0.000 0.208 154 L C 2.476 179.279 176.870 -0.111 0.000 1.073 154 L CA 1.246 55.977 54.840 -0.181 0.000 0.745 154 L CB -0.629 41.348 42.059 -0.137 0.000 0.894 154 L HN 0.189 nan 8.230 nan 0.000 0.432 155 V N -1.097 118.773 119.914 -0.073 0.000 2.343 155 V HA -0.304 3.841 4.120 0.042 0.000 0.247 155 V C 2.688 178.756 176.094 -0.045 0.000 1.051 155 V CA 2.072 64.377 62.300 0.008 0.000 1.036 155 V CB -0.366 31.536 31.823 0.132 0.000 0.654 155 V HN 0.451 nan 8.190 nan 0.000 0.451 156 S N -0.386 115.126 115.700 -0.314 0.000 2.368 156 S HA -0.149 4.346 4.470 0.042 0.000 0.224 156 S C 2.148 176.655 174.600 -0.156 0.000 1.029 156 S CA 1.526 59.446 58.200 -0.467 0.000 0.988 156 S CB -0.315 62.388 63.200 -0.829 0.000 0.838 156 S HN 0.604 nan 8.310 nan 0.000 0.462 157 A N 2.076 124.823 122.820 -0.122 0.000 1.877 157 A HA -0.106 4.239 4.320 0.042 0.000 0.216 157 A C 2.228 179.828 177.584 0.026 0.000 1.186 157 A CA 1.676 53.705 52.037 -0.014 0.000 0.620 157 A CB -0.823 18.167 19.000 -0.016 0.000 0.822 157 A HN 0.609 nan 8.150 nan 0.000 0.443 158 R N -0.291 120.214 120.500 0.008 0.000 2.080 158 R HA -0.189 4.176 4.340 0.042 0.000 0.236 158 R C 1.386 177.718 176.300 0.052 0.000 1.137 158 R CA 2.003 58.125 56.100 0.037 0.000 0.943 158 R CB -0.489 29.830 30.300 0.031 0.000 0.846 158 R HN 0.458 nan 8.270 nan 0.000 0.431 159 D N 0.515 120.954 120.400 0.066 0.000 2.221 159 D HA -0.159 4.506 4.640 0.042 0.000 0.204 159 D C 1.384 177.728 176.300 0.074 0.000 0.982 159 D CA 1.178 55.233 54.000 0.091 0.000 0.857 159 D CB -0.089 40.811 40.800 0.167 0.000 0.934 159 D HN 0.471 nan 8.370 nan 0.000 0.475 160 Q N -0.741 119.095 119.800 0.059 0.000 2.320 160 Q HA 0.264 4.629 4.340 0.042 0.000 0.201 160 Q C 0.923 176.954 176.000 0.051 0.000 0.910 160 Q CA 0.337 56.172 55.803 0.053 0.000 0.946 160 Q CB 0.836 29.601 28.738 0.044 0.000 1.062 160 Q HN 0.273 nan 8.270 nan 0.000 0.503 161 G N 0.802 109.635 108.800 0.054 0.000 2.141 161 G HA2 -0.231 3.754 3.960 0.042 0.000 0.242 161 G HA3 -0.231 3.754 3.960 0.042 0.000 0.242 161 G C -0.284 174.653 174.900 0.062 0.000 0.982 161 G CA -0.360 44.770 45.100 0.051 0.000 0.662 161 G HN 0.177 nan 8.290 nan 0.000 0.527 162 L N 2.194 123.469 121.223 0.085 0.000 2.371 162 L HA 0.543 4.908 4.340 0.042 0.000 0.272 162 L C -1.093 175.866 176.870 0.149 0.000 1.124 162 L CA -2.238 52.678 54.840 0.126 0.000 0.816 162 L CB 0.508 42.686 42.059 0.200 0.000 1.129 162 L HN 0.038 nan 8.230 nan 0.000 0.448 163 P HA 0.133 nan 4.420 nan 0.000 0.275 163 P C -0.724 176.719 177.300 0.238 0.000 1.228 163 P CA -0.507 62.680 63.100 0.146 0.000 0.786 163 P CB 0.670 32.430 31.700 0.100 0.000 0.927 164 M N 3.218 122.912 119.600 0.157 0.000 2.250 164 M HA 0.291 4.796 4.480 0.042 0.000 0.344 164 M C -1.721 174.693 176.300 0.189 0.000 1.150 164 M CA -2.114 53.264 55.300 0.129 0.000 1.147 164 M CB 0.052 32.690 32.600 0.063 0.000 1.498 164 M HN 0.294 nan 8.290 nan 0.000 0.461 165 P HA 0.226 nan 4.420 nan 0.000 0.279 165 P C -0.080 177.324 177.300 0.174 0.000 1.282 165 P CA -0.197 63.054 63.100 0.251 0.000 0.788 165 P CB 0.434 32.280 31.700 0.243 0.000 1.139 166 A N 0.077 123.031 122.820 0.225 0.000 2.066 166 A HA 0.079 4.424 4.320 0.042 0.000 0.218 166 A C 1.041 178.636 177.584 0.018 0.000 1.157 166 A CA 1.601 53.727 52.037 0.148 0.000 0.670 166 A CB -0.819 18.356 19.000 0.291 0.000 0.804 166 A HN 0.764 nan 8.150 nan 0.000 0.453 167 S N -3.541 112.164 115.700 0.009 0.000 2.611 167 S HA 0.707 5.202 4.470 0.042 0.000 0.268 167 S C -0.891 173.730 174.600 0.035 0.000 1.156 167 S CA -0.159 58.053 58.200 0.021 0.000 0.817 167 S CB 1.035 64.201 63.200 -0.057 0.000 1.122 167 S HN 1.597 nan 8.310 nan 0.000 0.466 168 A N 0.551 123.410 122.820 0.065 0.000 2.427 168 A HA 0.789 5.134 4.320 0.042 0.000 0.298 168 A C -1.538 176.007 177.584 -0.064 0.000 1.036 168 A CA -0.613 51.412 52.037 -0.020 0.000 0.701 168 A CB 0.822 19.791 19.000 -0.051 0.000 1.250 168 A HN 0.853 nan 8.150 nan 0.000 0.412 169 I N 3.790 124.292 120.570 -0.114 0.000 2.595 169 I HA 0.321 4.516 4.170 0.042 0.000 0.275 169 I C -2.435 173.560 176.117 -0.203 0.000 1.092 169 I CA -1.697 59.481 61.300 -0.203 0.000 1.145 169 I CB 1.774 39.645 38.000 -0.215 0.000 1.276 169 I HN 0.332 nan 8.210 nan 0.000 0.497 170 P HA 0.348 nan 4.420 nan 0.000 0.281 170 P C -0.392 176.815 177.300 -0.155 0.000 1.252 170 P CA -0.111 62.895 63.100 -0.156 0.000 0.778 170 P CB 1.301 32.941 31.700 -0.100 0.000 0.895 171 I N 2.055 122.509 120.570 -0.192 0.000 2.330 171 I HA 0.088 4.283 4.170 0.042 0.000 0.289 171 I C 0.581 176.614 176.117 -0.139 0.000 1.001 171 I CA -0.463 60.691 61.300 -0.243 0.000 1.193 171 I CB 0.691 38.385 38.000 -0.510 0.000 1.345 171 I HN 0.331 nan 8.210 nan 0.000 0.461 172 S N 5.082 120.779 115.700 -0.005 0.000 3.559 172 S HA -0.103 4.392 4.470 0.042 0.000 0.369 172 S C -2.062 172.617 174.600 0.132 0.000 0.987 172 S CA -0.245 58.016 58.200 0.100 0.000 1.187 172 S CB -1.610 61.595 63.200 0.008 0.000 0.914 172 S HN 0.565 nan 8.310 nan 0.000 0.480 173 P HA 0.054 nan 4.420 nan 0.000 0.265 173 P C -0.263 177.200 177.300 0.271 0.000 1.193 173 P CA 0.121 63.298 63.100 0.130 0.000 0.765 173 P CB 0.428 32.167 31.700 0.064 0.000 0.823 174 W N 4.815 126.160 121.300 0.075 0.000 2.309 174 W HA 0.548 5.230 4.660 0.037 0.000 0.332 174 W C -0.559 176.040 176.519 0.133 0.000 0.962 174 W CA -1.294 56.126 57.345 0.126 0.000 1.497 174 W CB -0.008 29.538 29.460 0.142 0.000 1.308 174 W HN 0.468 nan 8.180 nan 0.000 0.384 175 A N 3.652 126.595 122.820 0.205 0.000 2.574 175 A HA 0.227 4.572 4.320 0.042 0.000 0.283 175 A C -0.389 177.208 177.584 0.021 0.000 1.270 175 A CA -0.004 52.061 52.037 0.047 0.000 0.945 175 A CB -0.043 18.984 19.000 0.044 0.000 1.127 175 A HN 0.309 nan 8.150 nan 0.000 0.522 176 D N -0.111 120.324 120.400 0.059 0.000 2.336 176 D HA 0.242 4.907 4.640 0.042 0.000 0.248 176 D C 0.801 177.186 176.300 0.140 0.000 1.326 176 D CA -0.363 53.735 54.000 0.163 0.000 0.973 176 D CB 0.634 41.565 40.800 0.219 0.000 1.255 176 D HN -0.014 nan 8.370 nan 0.000 0.558 177 M N 1.256 120.831 119.600 -0.042 0.000 2.446 177 M HA -0.081 4.424 4.480 0.042 0.000 0.263 177 M C 1.964 178.332 176.300 0.112 0.000 1.066 177 M CA 1.000 56.246 55.300 -0.091 0.000 1.087 177 M CB -1.196 31.268 32.600 -0.225 0.000 1.406 177 M HN 0.505 nan 8.290 nan 0.000 0.459 178 T N -2.690 111.941 114.554 0.129 0.000 2.915 178 T HA -0.111 4.264 4.350 0.042 0.000 0.269 178 T C 1.179 175.888 174.700 0.014 0.000 1.071 178 T CA 0.784 62.928 62.100 0.073 0.000 1.132 178 T CB -0.847 68.079 68.868 0.098 0.000 0.878 178 T HN 0.489 nan 8.240 nan 0.000 0.479 179 C N 2.420 121.739 119.300 0.032 0.000 4.167 179 C HA -0.121 4.364 4.460 0.042 0.000 0.302 179 C C 1.649 176.252 174.990 -0.645 0.000 1.384 179 C CA 0.772 59.517 59.018 -0.455 0.000 2.041 179 C CB -3.286 24.167 27.740 -0.479 0.000 1.303 179 C HN 0.925 nan 8.230 nan 0.000 0.718 180 T N -4.116 110.312 114.554 -0.210 0.000 3.010 180 T HA 0.118 4.493 4.350 0.042 0.000 0.257 180 T C 0.280 175.020 174.700 0.066 0.000 1.020 180 T CA 0.154 62.201 62.100 -0.089 0.000 0.938 180 T CB -0.045 68.828 68.868 0.007 0.000 1.049 180 T HN 0.730 nan 8.240 nan 0.000 0.522 181 N N 2.155 120.991 118.700 0.226 0.000 2.374 181 N HA 0.021 4.786 4.740 0.042 0.000 0.241 181 N C 0.220 175.931 175.510 0.335 0.000 1.262 181 N CA -0.228 53.010 53.050 0.314 0.000 0.880 181 N CB 0.514 39.234 38.487 0.388 0.000 1.105 181 N HN 0.102 nan 8.380 nan 0.000 0.438 182 D N 0.252 120.767 120.400 0.192 0.000 2.149 182 D HA -0.164 4.501 4.640 0.042 0.000 0.198 182 D C 1.908 178.291 176.300 0.139 0.000 0.990 182 D CA 1.298 55.384 54.000 0.143 0.000 0.839 182 D CB -0.401 40.449 40.800 0.084 0.000 0.948 182 D HN 0.567 nan 8.370 nan 0.000 0.460 183 S N -0.170 115.588 115.700 0.098 0.000 2.440 183 S HA -0.198 4.297 4.470 0.042 0.000 0.240 183 S C 1.858 176.418 174.600 -0.067 0.000 1.014 183 S CA 0.563 58.753 58.200 -0.017 0.000 0.980 183 S CB -0.907 62.233 63.200 -0.100 0.000 0.775 183 S HN 0.190 nan 8.310 nan 0.000 0.499 184 F N 1.886 121.843 119.950 0.012 0.000 2.546 184 F HA 0.165 4.718 4.527 0.043 0.000 0.298 184 F C 2.418 178.216 175.800 -0.003 0.000 1.120 184 F CA 0.794 58.793 58.000 -0.002 0.000 1.456 184 F CB -0.099 38.905 39.000 0.006 0.000 1.088 184 F HN 0.234 nan 8.300 nan 0.000 0.572 185 K N -1.509 118.982 120.400 0.153 0.000 2.312 185 K HA 0.022 4.367 4.320 0.042 0.000 0.206 185 K C 2.118 178.744 176.600 0.043 0.000 1.121 185 K CA 0.998 57.338 56.287 0.088 0.000 0.923 185 K CB -0.519 32.031 32.500 0.083 0.000 1.162 185 K HN -0.030 nan 8.250 nan 0.000 0.478 186 T N 0.903 115.478 114.554 0.035 0.000 2.962 186 T HA -0.052 4.323 4.350 0.042 0.000 0.270 186 T C 1.401 176.096 174.700 -0.007 0.000 1.088 186 T CA 1.080 63.188 62.100 0.013 0.000 1.127 186 T CB 0.146 69.023 68.868 0.014 0.000 0.883 186 T HN -0.032 nan 8.240 nan 0.000 0.493 187 R N 0.027 120.512 120.500 -0.025 0.000 2.437 187 R HA 0.507 4.872 4.340 0.042 0.000 0.257 187 R C 2.163 178.434 176.300 -0.049 0.000 0.927 187 R CA 0.570 56.642 56.100 -0.046 0.000 1.078 187 R CB -0.701 29.555 30.300 -0.074 0.000 1.161 187 R HN 0.414 nan 8.270 nan 0.000 0.529 188 A N 1.354 124.156 122.820 -0.030 0.000 1.877 188 A HA -0.194 4.151 4.320 0.042 0.000 0.216 188 A C 2.055 179.628 177.584 -0.020 0.000 1.186 188 A CA 1.597 53.621 52.037 -0.021 0.000 0.620 188 A CB -0.289 18.718 19.000 0.012 0.000 0.822 188 A HN 0.346 nan 8.150 nan 0.000 0.443 189 E N -0.559 119.632 120.200 -0.014 0.000 2.204 189 E HA -0.071 4.304 4.350 0.042 0.000 0.195 189 E C 1.773 178.360 176.600 -0.021 0.000 0.990 189 E CA 0.844 57.235 56.400 -0.014 0.000 0.821 189 E CB -0.159 29.534 29.700 -0.011 0.000 0.750 189 E HN 0.575 nan 8.360 nan 0.000 0.477 190 A N 0.285 123.089 122.820 -0.027 0.000 2.238 190 A HA -0.004 4.341 4.320 0.042 0.000 0.210 190 A C 0.604 178.168 177.584 -0.033 0.000 1.179 190 A CA -0.035 51.983 52.037 -0.031 0.000 0.827 190 A CB 0.321 19.301 19.000 -0.034 0.000 0.856 190 A HN 0.094 nan 8.150 nan 0.000 0.488 191 D N 0.821 121.200 120.400 -0.035 0.000 2.380 191 D HA 0.218 4.883 4.640 0.042 0.000 0.230 191 D C -1.754 174.529 176.300 -0.028 0.000 1.154 191 D CA -1.703 52.276 54.000 -0.035 0.000 0.859 191 D CB 1.424 42.188 40.800 -0.060 0.000 1.045 191 D HN 0.134 nan 8.370 nan 0.000 0.495 192 P HA 0.005 nan 4.420 nan 0.000 0.245 192 P C 0.550 177.843 177.300 -0.012 0.000 1.212 192 P CA 0.245 63.331 63.100 -0.023 0.000 0.774 192 P CB 0.302 31.980 31.700 -0.037 0.000 0.999 193 M N 0.535 120.131 119.600 -0.006 0.000 2.359 193 M HA 0.283 4.788 4.480 0.042 0.000 0.322 193 M C 0.567 176.848 176.300 -0.030 0.000 1.166 193 M CA -0.914 54.386 55.300 0.000 0.000 1.067 193 M CB 2.055 34.673 32.600 0.031 0.000 1.523 193 M HN -0.300 nan 8.290 nan 0.000 0.467 194 V N -0.537 119.362 119.914 -0.024 0.000 2.716 194 V HA 0.644 4.789 4.120 0.042 0.000 0.304 194 V C 0.743 176.808 176.094 -0.047 0.000 1.053 194 V CA -0.328 61.955 62.300 -0.028 0.000 0.984 194 V CB 1.005 32.822 31.823 -0.010 0.000 1.021 194 V HN 1.012 nan 8.190 nan 0.000 0.467 195 A N 2.943 125.745 122.820 -0.029 0.000 1.970 195 A HA 0.444 4.789 4.320 0.042 0.000 0.216 195 A C -1.247 176.331 177.584 -0.010 0.000 1.170 195 A CA 1.301 53.322 52.037 -0.027 0.000 0.645 195 A CB -1.114 17.874 19.000 -0.020 0.000 0.816 195 A HN 0.930 nan 8.150 nan 0.000 0.447 196 P HA 0.476 nan 4.420 nan 0.000 0.370 196 P C -0.322 176.991 177.300 0.022 0.000 1.518 196 P CA 0.246 63.349 63.100 0.005 0.000 1.431 196 P CB 1.684 33.371 31.700 -0.022 0.000 2.536 197 G N 0.031 108.837 108.800 0.010 0.000 2.801 197 G HA2 0.261 4.246 3.960 0.042 0.000 0.213 197 G HA3 0.261 4.246 3.960 0.042 0.000 0.213 197 G C 1.006 175.913 174.900 0.012 0.000 1.052 197 G CA 0.543 45.649 45.100 0.010 0.000 0.868 197 G HN 0.640 nan 8.290 nan 0.000 0.589 198 G N 1.122 109.924 108.800 0.004 0.000 2.422 198 G HA2 -0.099 3.886 3.960 0.042 0.000 0.218 198 G HA3 -0.099 3.886 3.960 0.042 0.000 0.218 198 G C 1.580 176.478 174.900 -0.004 0.000 1.140 198 G CA 0.783 45.884 45.100 0.003 0.000 0.775 198 G HN 0.385 nan 8.290 nan 0.000 0.545 199 I N 0.302 120.848 120.570 -0.040 0.000 2.500 199 I HA -0.070 4.125 4.170 0.042 0.000 0.252 199 I C 2.038 178.183 176.117 0.046 0.000 1.142 199 I CA 0.588 61.826 61.300 -0.103 0.000 1.451 199 I CB -0.015 37.843 38.000 -0.238 0.000 1.093 199 I HN 0.049 nan 8.210 nan 0.000 0.430 200 N N 1.258 119.993 118.700 0.058 0.000 2.244 200 N HA -0.221 4.543 4.740 0.042 0.000 0.183 200 N C 1.748 177.333 175.510 0.124 0.000 1.016 200 N CA 0.950 54.060 53.050 0.101 0.000 0.866 200 N CB -0.168 38.342 38.487 0.038 0.000 0.980 200 N HN 0.264 nan 8.380 nan 0.000 0.430 201 K N 1.394 121.851 120.400 0.096 0.000 2.057 201 K HA 0.061 4.406 4.320 0.042 0.000 0.207 201 K C 1.990 178.682 176.600 0.152 0.000 1.049 201 K CA 1.049 57.395 56.287 0.099 0.000 0.931 201 K CB -0.152 32.390 32.500 0.070 0.000 0.714 201 K HN 0.104 nan 8.250 nan 0.000 0.440 202 M N -0.343 119.376 119.600 0.199 0.000 2.132 202 M HA -0.066 4.439 4.480 0.042 0.000 0.263 202 M C 2.262 178.802 176.300 0.400 0.000 1.065 202 M CA 1.631 57.109 55.300 0.298 0.000 1.122 202 M CB -0.423 32.375 32.600 0.329 0.000 1.365 202 M HN 0.247 nan 8.290 nan 0.000 0.411 203 A N 0.785 123.894 122.820 0.482 0.000 1.883 203 A HA -0.104 4.241 4.320 0.042 0.000 0.217 203 A C 2.428 180.126 177.584 0.190 0.000 1.186 203 A CA 2.118 54.375 52.037 0.367 0.000 0.624 203 A CB -1.029 18.191 19.000 0.366 0.000 0.822 203 A HN 0.497 nan 8.150 nan 0.000 0.444 204 A N -0.323 122.590 122.820 0.155 0.000 1.883 204 A HA -0.204 4.141 4.320 0.042 0.000 0.217 204 A C 2.260 179.902 177.584 0.097 0.000 1.186 204 A CA 1.727 53.817 52.037 0.089 0.000 0.624 204 A CB -0.515 18.530 19.000 0.074 0.000 0.822 204 A HN 0.552 nan 8.150 nan 0.000 0.444 205 R N -2.406 118.179 120.500 0.142 0.000 2.096 205 R HA -0.149 4.216 4.340 0.042 0.000 0.235 205 R C 2.190 178.607 176.300 0.194 0.000 1.127 205 R CA 1.720 57.909 56.100 0.148 0.000 0.968 205 R CB -0.461 29.937 30.300 0.164 0.000 0.861 205 R HN 0.695 nan 8.270 nan 0.000 0.440 206 Y N 1.315 121.655 120.300 0.068 0.000 2.153 206 Y HA -0.104 4.471 4.550 0.041 0.000 0.289 206 Y C 1.883 177.773 175.900 -0.017 0.000 1.127 206 Y CA 1.282 59.391 58.100 0.015 0.000 1.131 206 Y CB -0.422 37.979 38.460 -0.099 0.000 0.995 206 Y HN -0.087 nan 8.280 nan 0.000 0.505 207 L N 0.231 121.368 121.223 -0.142 0.000 2.046 207 L HA -0.241 4.124 4.340 0.042 0.000 0.208 207 L C 1.117 177.922 176.870 -0.108 0.000 1.077 207 L CA 1.603 56.288 54.840 -0.258 0.000 0.747 207 L CB -0.850 41.080 42.059 -0.214 0.000 0.896 207 L HN 0.346 nan 8.230 nan 0.000 0.432 208 N N -0.004 118.671 118.700 -0.041 0.000 2.725 208 N HA -0.217 4.548 4.740 0.042 0.000 0.251 208 N C 0.594 176.089 175.510 -0.024 0.000 1.031 208 N CA 0.984 54.024 53.050 -0.016 0.000 0.720 208 N CB -1.019 37.463 38.487 -0.009 0.000 0.930 208 N HN 0.617 nan 8.380 nan 0.000 0.543 209 G N -2.744 106.036 108.800 -0.034 0.000 2.194 209 G HA2 -0.017 3.968 3.960 0.042 0.000 0.236 209 G HA3 -0.017 3.968 3.960 0.042 0.000 0.236 209 G C 0.395 175.271 174.900 -0.041 0.000 0.987 209 G CA 0.600 45.681 45.100 -0.033 0.000 0.635 209 G HN 1.334 nan 8.290 nan 0.000 0.520 210 A N 0.169 122.957 122.820 -0.054 0.000 2.366 210 A HA 0.518 4.863 4.320 0.042 0.000 0.249 210 A C 0.447 177.967 177.584 -0.107 0.000 1.084 210 A CA 0.536 52.545 52.037 -0.048 0.000 0.794 210 A CB 0.284 19.281 19.000 -0.005 0.000 1.034 210 A HN 0.454 nan 8.150 nan 0.000 0.491 211 D N 1.198 121.554 120.400 -0.075 0.000 2.434 211 D HA 0.240 4.904 4.640 0.042 0.000 0.252 211 D C 1.198 177.381 176.300 -0.194 0.000 1.185 211 D CA 0.838 54.769 54.000 -0.114 0.000 0.886 211 D CB 0.955 41.703 40.800 -0.086 0.000 1.148 211 D HN 0.507 nan 8.370 nan 0.000 0.483 212 A N 4.721 127.416 122.820 -0.207 0.000 2.172 212 A HA -0.126 4.219 4.320 0.042 0.000 0.216 212 A C 1.616 179.035 177.584 -0.275 0.000 1.154 212 A CA 0.979 52.877 52.037 -0.231 0.000 0.701 212 A CB -0.050 18.856 19.000 -0.156 0.000 0.789 212 A HN 0.600 nan 8.150 nan 0.000 0.465 213 K N -0.399 119.785 120.400 -0.361 0.000 2.397 213 K HA 0.064 4.409 4.320 0.042 0.000 0.202 213 K C 0.084 176.508 176.600 -0.292 0.000 1.022 213 K CA -0.356 55.572 56.287 -0.598 0.000 1.141 213 K CB 0.129 32.088 32.500 -0.901 0.000 0.857 213 K HN 0.541 nan 8.250 nan 0.000 0.514 214 H N 1.986 120.885 119.070 -0.285 0.000 2.964 214 H HA 0.017 4.598 4.556 0.041 0.000 0.328 214 H C -1.989 173.266 175.328 -0.121 0.000 1.030 214 H CA -1.434 54.489 56.048 -0.207 0.000 1.445 214 H CB 1.346 30.973 29.762 -0.225 0.000 1.449 214 H HN -0.091 nan 8.280 nan 0.000 0.581 215 P HA -0.158 nan 4.420 nan 0.000 0.216 215 P C 0.865 178.411 177.300 0.410 0.000 1.150 215 P CA 1.591 64.780 63.100 0.147 0.000 0.843 215 P CB -0.097 31.577 31.700 -0.044 0.000 0.787 216 Y N -1.756 118.841 120.300 0.496 0.000 2.544 216 Y HA 0.134 4.708 4.550 0.040 0.000 0.286 216 Y C 2.288 178.298 175.900 0.183 0.000 1.141 216 Y CA -0.030 58.267 58.100 0.328 0.000 1.299 216 Y CB -0.111 38.577 38.460 0.380 0.000 1.030 216 Y HN -0.028 nan 8.280 nan 0.000 0.543 217 A N -0.826 122.018 122.820 0.039 0.000 2.014 217 A HA 0.119 4.464 4.320 0.042 0.000 0.210 217 A C 0.988 178.473 177.584 -0.164 0.000 1.188 217 A CA 0.327 52.134 52.037 -0.384 0.000 0.731 217 A CB 0.067 18.389 19.000 -1.130 0.000 0.858 217 A HN 0.085 nan 8.150 nan 0.000 0.464 218 S N 0.562 116.261 115.700 -0.002 0.000 2.259 218 S HA 0.373 4.868 4.470 0.042 0.000 0.181 218 S C -2.437 172.279 174.600 0.193 0.000 1.589 218 S CA -0.778 57.488 58.200 0.110 0.000 1.234 218 S CB 1.299 64.674 63.200 0.291 0.000 1.119 218 S HN 0.111 nan 8.310 nan 0.000 0.458 219 P HA -0.085 nan 4.420 nan 0.000 0.222 219 P C 1.038 178.357 177.300 0.031 0.000 1.142 219 P CA 0.910 64.069 63.100 0.099 0.000 0.788 219 P CB 0.098 31.837 31.700 0.065 0.000 0.767 220 N N -1.621 117.041 118.700 -0.062 0.000 2.520 220 N HA -0.059 4.706 4.740 0.042 0.000 0.185 220 N C 0.768 176.064 175.510 -0.355 0.000 1.068 220 N CA 0.887 53.795 53.050 -0.236 0.000 0.911 220 N CB -0.598 37.672 38.487 -0.361 0.000 0.961 220 N HN 0.265 nan 8.380 nan 0.000 0.446 221 F N -0.358 119.600 119.950 0.013 0.000 2.695 221 F HA 0.420 4.977 4.527 0.050 0.000 0.303 221 F C 1.159 176.956 175.800 -0.004 0.000 1.091 221 F CA -0.522 57.477 58.000 -0.002 0.000 1.300 221 F CB 0.122 39.109 39.000 -0.022 0.000 1.071 221 F HN -0.131 nan 8.300 nan 0.000 0.578 222 A N 0.512 123.420 122.820 0.146 0.000 2.257 222 A HA 0.236 4.581 4.320 0.042 0.000 0.289 222 A C 0.028 177.656 177.584 0.073 0.000 1.095 222 A CA -0.585 51.519 52.037 0.111 0.000 0.836 222 A CB 0.137 19.222 19.000 0.142 0.000 1.111 222 A HN 0.345 nan 8.150 nan 0.000 0.497 223 N N 0.835 119.575 118.700 0.066 0.000 2.406 223 N HA 0.276 5.041 4.740 0.042 0.000 0.251 223 N C -0.096 175.446 175.510 0.053 0.000 1.069 223 N CA -0.379 52.701 53.050 0.050 0.000 0.947 223 N CB 0.254 38.767 38.487 0.043 0.000 1.111 223 N HN 0.561 nan 8.380 nan 0.000 0.497 224 L N 2.635 123.881 121.223 0.039 0.000 2.628 224 L HA 0.179 4.544 4.340 0.042 0.000 0.229 224 L C 0.644 177.532 176.870 0.029 0.000 1.137 224 L CA -0.064 54.796 54.840 0.034 0.000 0.909 224 L CB -0.229 41.843 42.059 0.023 0.000 1.137 224 L HN 0.446 nan 8.230 nan 0.000 0.470 225 K N 1.281 121.700 120.400 0.031 0.000 2.491 225 K HA 0.142 4.487 4.320 0.042 0.000 0.279 225 K C 1.166 177.784 176.600 0.029 0.000 1.026 225 K CA 0.903 57.207 56.287 0.028 0.000 1.070 225 K CB 0.345 32.862 32.500 0.028 0.000 0.887 225 K HN 0.308 nan 8.250 nan 0.000 0.481 226 G N 2.260 111.077 108.800 0.028 0.000 2.194 226 G HA2 -0.243 3.742 3.960 0.042 0.000 0.236 226 G HA3 -0.243 3.742 3.960 0.042 0.000 0.236 226 G C 0.222 175.138 174.900 0.028 0.000 0.987 226 G CA -0.411 44.706 45.100 0.029 0.000 0.635 226 G HN 0.450 nan 8.290 nan 0.000 0.520 227 L N 2.416 123.652 121.223 0.023 0.000 2.467 227 L HA 0.320 4.685 4.340 0.042 0.000 0.270 227 L C -0.758 176.126 176.870 0.024 0.000 1.205 227 L CA -1.372 53.476 54.840 0.015 0.000 0.828 227 L CB 0.102 42.164 42.059 0.006 0.000 1.101 227 L HN 0.101 nan 8.230 nan 0.000 0.479 228 P HA 0.231 nan 4.420 nan 0.000 0.275 228 P C -2.662 174.675 177.300 0.061 0.000 1.266 228 P CA -1.690 61.435 63.100 0.042 0.000 0.793 228 P CB -0.369 31.356 31.700 0.042 0.000 1.074 229 P HA 0.086 nan 4.420 nan 0.000 0.262 229 P C -0.597 176.842 177.300 0.232 0.000 1.182 229 P CA 0.632 63.830 63.100 0.164 0.000 0.761 229 P CB 0.103 31.897 31.700 0.157 0.000 0.795 230 L N 4.150 125.466 121.223 0.155 0.000 2.334 230 L HA 0.483 4.848 4.340 0.042 0.000 0.276 230 L C -0.327 176.385 176.870 -0.263 0.000 1.014 230 L CA -0.258 54.576 54.840 -0.010 0.000 0.815 230 L CB 1.413 43.453 42.059 -0.032 0.000 1.268 230 L HN 0.299 nan 8.230 nan 0.000 0.428 231 L N 4.870 125.749 121.223 -0.573 0.000 2.343 231 L HA 0.582 4.947 4.340 0.042 0.000 0.278 231 L C -1.177 175.456 176.870 -0.395 0.000 0.996 231 L CA -0.362 53.998 54.840 -0.800 0.000 0.831 231 L CB 1.311 42.492 42.059 -1.464 0.000 1.232 231 L HN 0.542 nan 8.230 nan 0.000 0.413 232 I N 3.924 124.393 120.570 -0.169 0.000 2.362 232 I HA 0.316 4.511 4.170 0.042 0.000 0.289 232 I C -0.734 175.498 176.117 0.193 0.000 0.994 232 I CA -0.686 60.598 61.300 -0.027 0.000 1.158 232 I CB 1.414 39.424 38.000 0.017 0.000 1.315 232 I HN 0.486 nan 8.210 nan 0.000 0.451 233 H N 4.813 123.911 119.070 0.046 0.000 2.463 233 H HA 0.758 5.331 4.556 0.029 0.000 0.332 233 H C -0.804 174.681 175.328 0.262 0.000 1.127 233 H CA -0.772 55.392 56.048 0.195 0.000 1.238 233 H CB 2.199 32.004 29.762 0.072 0.000 1.478 233 H HN 0.300 nan 8.280 nan 0.000 0.499 234 V N 2.036 122.273 119.914 0.537 0.000 3.098 234 V HA 0.570 4.715 4.120 0.042 0.000 0.294 234 V C -0.349 175.965 176.094 0.366 0.000 1.351 234 V CA -0.468 62.100 62.300 0.446 0.000 0.999 234 V CB 2.322 34.296 31.823 0.251 0.000 1.104 234 V HN 0.934 nan 8.190 nan 0.000 0.438 235 G N 2.946 111.916 108.800 0.283 0.000 2.377 235 G HA2 0.446 4.431 3.960 0.042 0.000 0.299 235 G HA3 0.446 4.431 3.960 0.042 0.000 0.299 235 G C 0.348 175.248 174.900 0.001 0.000 1.150 235 G CA -0.182 44.897 45.100 -0.034 0.000 0.847 235 G HN 1.000 nan 8.290 nan 0.000 0.501 236 R N 0.475 120.941 120.500 -0.056 0.000 2.148 236 R HA -0.052 4.313 4.340 0.042 0.000 0.227 236 R C 0.147 176.425 176.300 -0.036 0.000 1.103 236 R CA 1.043 57.123 56.100 -0.034 0.000 0.983 236 R CB 0.169 30.438 30.300 -0.051 0.000 0.874 236 R HN 0.427 nan 8.270 nan 0.000 0.451 237 D N 1.596 121.968 120.400 -0.047 0.000 3.134 237 D HA 0.034 4.699 4.640 0.042 0.000 0.248 237 D C -0.676 175.613 176.300 -0.020 0.000 1.273 237 D CA 0.264 54.240 54.000 -0.039 0.000 0.904 237 D CB 0.105 40.875 40.800 -0.049 0.000 1.089 237 D HN 0.498 nan 8.370 nan 0.000 0.478 238 E N -2.330 117.856 120.200 -0.022 0.000 2.356 238 E HA 0.280 4.655 4.350 0.042 0.000 0.275 238 E C -0.022 176.496 176.600 -0.136 0.000 0.904 238 E CA -0.847 55.529 56.400 -0.039 0.000 0.757 238 E CB 1.365 31.105 29.700 0.066 0.000 1.232 238 E HN -0.226 nan 8.360 nan 0.000 0.442 239 V N 2.107 121.872 119.914 -0.248 0.000 2.594 239 V HA -0.146 3.999 4.120 0.042 0.000 0.253 239 V C 1.525 177.185 176.094 -0.724 0.000 1.069 239 V CA 1.443 63.456 62.300 -0.477 0.000 1.082 239 V CB -0.363 31.202 31.823 -0.430 0.000 0.680 239 V HN 0.667 nan 8.190 nan 0.000 0.469 240 L N -0.739 120.227 121.223 -0.427 0.000 2.653 240 L HA 0.112 4.477 4.340 0.042 0.000 0.232 240 L C 1.859 178.680 176.870 -0.082 0.000 1.169 240 L CA 0.038 54.716 54.840 -0.270 0.000 0.951 240 L CB -0.134 41.879 42.059 -0.076 0.000 1.181 240 L HN 0.336 nan 8.230 nan 0.000 0.460 241 L N 0.178 121.344 121.223 -0.094 0.000 1.971 241 L HA -0.285 4.080 4.340 0.042 0.000 0.215 241 L C 2.022 178.900 176.870 0.013 0.000 1.072 241 L CA 1.820 56.652 54.840 -0.012 0.000 0.758 241 L CB -0.112 41.933 42.059 -0.024 0.000 0.889 241 L HN 0.426 nan 8.230 nan 0.000 0.433 242 D N -0.215 120.185 120.400 -0.000 0.000 2.182 242 D HA -0.203 4.462 4.640 0.042 0.000 0.201 242 D C 1.696 178.034 176.300 0.063 0.000 0.986 242 D CA 1.311 55.336 54.000 0.041 0.000 0.847 242 D CB -0.270 40.573 40.800 0.071 0.000 0.942 242 D HN 0.409 nan 8.370 nan 0.000 0.467 243 D N -0.265 120.188 120.400 0.087 0.000 2.123 243 D HA -0.081 4.584 4.640 0.042 0.000 0.196 243 D C 2.076 178.421 176.300 0.075 0.000 0.992 243 D CA 0.960 55.028 54.000 0.113 0.000 0.833 243 D CB -0.082 40.836 40.800 0.195 0.000 0.954 243 D HN -0.000 nan 8.370 nan 0.000 0.455 244 S N -0.472 115.274 115.700 0.077 0.000 2.387 244 S HA -0.002 4.493 4.470 0.042 0.000 0.226 244 S C 2.077 176.708 174.600 0.052 0.000 1.026 244 S CA 0.320 58.563 58.200 0.071 0.000 0.972 244 S CB -0.040 63.220 63.200 0.100 0.000 0.814 244 S HN 0.246 nan 8.310 nan 0.000 0.477 245 I N 1.443 122.041 120.570 0.047 0.000 2.226 245 I HA -0.197 3.998 4.170 0.042 0.000 0.245 245 I C 2.275 178.404 176.117 0.019 0.000 1.100 245 I CA 1.210 62.531 61.300 0.035 0.000 1.374 245 I CB -0.224 37.795 38.000 0.032 0.000 1.057 245 I HN 0.210 nan 8.210 nan 0.000 0.413 246 K N 0.207 120.613 120.400 0.011 0.000 2.155 246 K HA -0.151 4.194 4.320 0.042 0.000 0.203 246 K C 2.046 178.629 176.600 -0.029 0.000 1.052 246 K CA 0.947 57.224 56.287 -0.016 0.000 0.948 246 K CB -0.181 32.296 32.500 -0.038 0.000 0.728 246 K HN 0.139 nan 8.250 nan 0.000 0.448 247 L N 1.988 123.202 121.223 -0.015 0.000 2.017 247 L HA -0.192 4.173 4.340 0.042 0.000 0.208 247 L C 1.836 178.703 176.870 -0.006 0.000 1.073 247 L CA 2.012 56.842 54.840 -0.017 0.000 0.745 247 L CB -0.584 41.476 42.059 0.001 0.000 0.894 247 L HN 0.104 nan 8.230 nan 0.000 0.432 248 D N -0.596 119.808 120.400 0.007 0.000 2.123 248 D HA -0.189 4.476 4.640 0.042 0.000 0.196 248 D C 2.085 178.391 176.300 0.009 0.000 0.992 248 D CA 1.502 55.510 54.000 0.012 0.000 0.833 248 D CB -0.039 40.776 40.800 0.024 0.000 0.954 248 D HN 0.464 nan 8.370 nan 0.000 0.455 249 A N 0.041 122.864 122.820 0.005 0.000 1.873 249 A HA -0.143 4.202 4.320 0.042 0.000 0.215 249 A C 2.152 179.735 177.584 -0.001 0.000 1.186 249 A CA 1.951 53.990 52.037 0.003 0.000 0.616 249 A CB -0.653 18.347 19.000 0.000 0.000 0.823 249 A HN 0.183 nan 8.150 nan 0.000 0.442 250 K N 0.159 120.552 120.400 -0.012 0.000 2.032 250 K HA -0.064 4.281 4.320 0.042 0.000 0.209 250 K C 2.051 178.651 176.600 -0.000 0.000 1.048 250 K CA 1.729 58.008 56.287 -0.014 0.000 0.927 250 K CB -0.596 31.883 32.500 -0.034 0.000 0.712 250 K HN 0.349 nan 8.250 nan 0.000 0.441 251 A N 0.930 123.751 122.820 0.002 0.000 1.851 251 A HA -0.229 4.116 4.320 0.042 0.000 0.216 251 A C 2.030 179.623 177.584 0.015 0.000 1.195 251 A CA 2.131 54.174 52.037 0.009 0.000 0.622 251 A CB -0.594 18.412 19.000 0.009 0.000 0.831 251 A HN 0.364 nan 8.150 nan 0.000 0.444 252 K N -0.485 119.925 120.400 0.016 0.000 2.063 252 K HA -0.121 4.224 4.320 0.042 0.000 0.208 252 K C 2.302 178.913 176.600 0.017 0.000 1.048 252 K CA 1.169 57.468 56.287 0.019 0.000 0.928 252 K CB -0.362 32.150 32.500 0.020 0.000 0.713 252 K HN 0.467 nan 8.250 nan 0.000 0.442 253 A N 1.762 124.590 122.820 0.014 0.000 1.908 253 A HA -0.182 4.163 4.320 0.042 0.000 0.218 253 A C 1.348 178.942 177.584 0.016 0.000 1.181 253 A CA 1.832 53.877 52.037 0.014 0.000 0.627 253 A CB -0.295 18.712 19.000 0.011 0.000 0.818 253 A HN 0.178 nan 8.150 nan 0.000 0.445 254 D N -1.139 119.271 120.400 0.016 0.000 2.324 254 D HA 0.287 4.952 4.640 0.042 0.000 0.235 254 D C 1.300 177.612 176.300 0.021 0.000 1.095 254 D CA 1.028 55.039 54.000 0.019 0.000 0.871 254 D CB -0.143 40.669 40.800 0.020 0.000 0.906 254 D HN 0.608 nan 8.370 nan 0.000 0.522 255 G N 0.025 108.838 108.800 0.021 0.000 2.143 255 G HA2 -0.282 3.703 3.960 0.042 0.000 0.249 255 G HA3 -0.282 3.703 3.960 0.042 0.000 0.249 255 G C 0.402 175.318 174.900 0.027 0.000 0.981 255 G CA 0.236 45.350 45.100 0.023 0.000 0.665 255 G HN 0.297 nan 8.290 nan 0.000 0.528 256 V N 0.239 120.169 119.914 0.027 0.000 2.546 256 V HA 0.445 4.590 4.120 0.042 0.000 0.284 256 V C 0.924 177.041 176.094 0.038 0.000 1.050 256 V CA -0.569 61.750 62.300 0.031 0.000 0.981 256 V CB 1.633 33.472 31.823 0.027 0.000 0.990 256 V HN 0.270 nan 8.190 nan 0.000 0.474 257 K N 3.148 123.578 120.400 0.050 0.000 2.237 257 K HA 0.222 4.567 4.320 0.042 0.000 0.283 257 K C -0.003 176.642 176.600 0.075 0.000 1.080 257 K CA 0.518 56.844 56.287 0.065 0.000 0.965 257 K CB 0.166 32.712 32.500 0.076 0.000 1.098 257 K HN 0.765 nan 8.250 nan 0.000 0.434 258 S N 2.492 118.226 115.700 0.057 0.000 2.503 258 S HA 0.552 5.047 4.470 0.042 0.000 0.301 258 S C -0.953 173.672 174.600 0.041 0.000 1.087 258 S CA -0.598 57.626 58.200 0.040 0.000 1.042 258 S CB 1.129 64.342 63.200 0.021 0.000 1.043 258 S HN 0.478 nan 8.310 nan 0.000 0.489 259 T N 5.070 119.631 114.554 0.011 0.000 2.930 259 T HA 0.362 4.737 4.350 0.042 0.000 0.313 259 T C -0.898 173.807 174.700 0.008 0.000 1.019 259 T CA -0.394 61.718 62.100 0.020 0.000 1.004 259 T CB 0.535 69.423 68.868 0.033 0.000 0.987 259 T HN 0.585 nan 8.240 nan 0.000 0.456 260 L N 3.587 124.841 121.223 0.053 0.000 2.289 260 L HA 0.541 4.906 4.340 0.042 0.000 0.285 260 L C -0.278 176.680 176.870 0.147 0.000 1.049 260 L CA -0.456 54.440 54.840 0.093 0.000 0.804 260 L CB 0.988 43.093 42.059 0.077 0.000 1.195 260 L HN 0.631 nan 8.230 nan 0.000 0.428 261 E N 6.194 126.549 120.200 0.259 0.000 2.220 261 E HA 0.353 4.728 4.350 0.042 0.000 0.256 261 E C -0.984 175.837 176.600 0.368 0.000 0.881 261 E CA -0.380 56.203 56.400 0.304 0.000 0.766 261 E CB 2.262 32.257 29.700 0.491 0.000 1.187 261 E HN 0.515 nan 8.360 nan 0.000 0.419 262 I N 3.091 123.779 120.570 0.196 0.000 2.291 262 I HA 0.186 4.381 4.170 0.042 0.000 0.290 262 I C -0.588 175.588 176.117 0.098 0.000 1.050 262 I CA -0.585 60.814 61.300 0.165 0.000 1.245 262 I CB 0.315 38.355 38.000 0.066 0.000 1.405 262 I HN 0.383 nan 8.210 nan 0.000 0.478 263 W N 5.634 126.793 121.300 -0.235 0.000 2.388 263 W HA 0.210 4.888 4.660 0.029 0.000 0.308 263 W C 0.398 176.684 176.519 -0.389 0.000 1.263 263 W CA -0.436 56.673 57.345 -0.393 0.000 1.286 263 W CB -0.026 28.968 29.460 -0.776 0.000 1.294 263 W HN 0.379 nan 8.180 nan 0.000 0.493 264 D N 2.511 122.826 120.400 -0.142 0.000 2.472 264 D HA -0.046 4.619 4.640 0.042 0.000 0.237 264 D C 0.610 176.820 176.300 -0.150 0.000 1.141 264 D CA 1.015 54.935 54.000 -0.133 0.000 0.875 264 D CB 0.447 41.171 40.800 -0.128 0.000 1.192 264 D HN 0.529 nan 8.370 nan 0.000 0.450 265 D N -0.778 119.544 120.400 -0.129 0.000 3.006 265 D HA -0.190 4.475 4.640 0.042 0.000 0.208 265 D C 0.064 176.261 176.300 -0.173 0.000 1.116 265 D CA 0.829 54.754 54.000 -0.125 0.000 0.998 265 D CB -0.317 40.421 40.800 -0.104 0.000 1.124 265 D HN 0.260 nan 8.370 nan 0.000 0.413 266 M N 0.381 119.811 119.600 -0.283 0.000 2.288 266 M HA 0.472 4.977 4.480 0.042 0.000 0.334 266 M C 0.825 177.028 176.300 -0.162 0.000 1.150 266 M CA -0.567 54.481 55.300 -0.420 0.000 1.118 266 M CB 0.703 32.573 32.600 -1.215 0.000 1.501 266 M HN 0.171 nan 8.290 nan 0.000 0.462 267 I N -1.520 119.067 120.570 0.028 0.000 3.100 267 I HA 0.440 4.635 4.170 0.042 0.000 0.312 267 I C 0.107 176.468 176.117 0.406 0.000 1.063 267 I CA -1.110 60.294 61.300 0.173 0.000 1.031 267 I CB 0.859 38.933 38.000 0.123 0.000 1.243 267 I HN 0.539 nan 8.210 nan 0.000 0.483 268 H N 2.348 121.556 119.070 0.230 0.000 3.216 268 H HA 0.068 4.648 4.556 0.040 0.000 0.283 268 H C 0.280 175.797 175.328 0.316 0.000 0.921 268 H CA 0.880 57.068 56.048 0.233 0.000 1.419 268 H CB -0.098 29.736 29.762 0.120 0.000 1.460 268 H HN 0.553 nan 8.280 nan 0.000 0.553 269 V N 5.305 125.200 119.914 -0.033 0.000 5.578 269 V HA -0.320 3.825 4.120 0.042 0.000 0.275 269 V C 1.468 177.669 176.094 0.178 0.000 0.642 269 V CA 1.492 63.727 62.300 -0.108 0.000 0.613 269 V CB -2.352 29.280 31.823 -0.319 0.000 0.301 269 V HN 1.032 nan 8.190 nan 0.000 0.782 270 W N -0.133 121.323 121.300 0.260 0.000 2.424 270 W HA -0.097 4.581 4.660 0.029 0.000 0.264 270 W C 1.592 178.253 176.519 0.237 0.000 1.229 270 W CA 1.207 58.723 57.345 0.284 0.000 1.208 270 W CB -0.785 28.717 29.460 0.070 0.000 1.127 270 W HN 0.546 nan 8.180 nan 0.000 0.588 271 H N 1.573 120.263 119.070 -0.634 0.000 2.387 271 H HA -0.094 4.484 4.556 0.037 0.000 0.299 271 H C 2.378 177.631 175.328 -0.126 0.000 1.099 271 H CA 2.264 58.025 56.048 -0.478 0.000 1.315 271 H CB -1.160 28.274 29.762 -0.547 0.000 1.380 271 H HN 0.323 nan 8.280 nan 0.000 0.513 272 A N 0.237 123.017 122.820 -0.066 0.000 2.125 272 A HA -0.108 4.237 4.320 0.042 0.000 0.219 272 A C 0.999 178.396 177.584 -0.312 0.000 1.156 272 A CA 0.988 52.874 52.037 -0.252 0.000 0.671 272 A CB -0.781 17.882 19.000 -0.562 0.000 0.794 272 A HN 0.373 nan 8.150 nan 0.000 0.459 273 F N -0.391 119.637 119.950 0.130 0.000 2.668 273 F HA 0.160 4.710 4.527 0.039 0.000 0.297 273 F C 1.654 177.425 175.800 -0.048 0.000 1.124 273 F CA 0.112 58.185 58.000 0.122 0.000 1.353 273 F CB -0.530 38.561 39.000 0.152 0.000 0.992 273 F HN 0.536 nan 8.300 nan 0.000 0.524 274 H N -0.668 118.458 119.070 0.094 0.000 2.460 274 H HA -0.102 4.479 4.556 0.041 0.000 0.297 274 H C -1.249 174.056 175.328 -0.038 0.000 1.103 274 H CA 1.214 57.273 56.048 0.018 0.000 1.292 274 H CB -2.053 27.689 29.762 -0.032 0.000 1.376 274 H HN 0.127 nan 8.280 nan 0.000 0.531 275 P HA -0.152 nan 4.420 nan 0.000 0.218 275 P C 1.574 178.770 177.300 -0.173 0.000 1.149 275 P CA 2.042 64.917 63.100 -0.376 0.000 0.817 275 P CB 0.013 31.245 31.700 -0.780 0.000 0.785 276 M N -3.841 115.696 119.600 -0.104 0.000 2.300 276 M HA 0.317 4.822 4.480 0.042 0.000 0.313 276 M C -0.387 175.938 176.300 0.041 0.000 0.988 276 M CA 0.117 55.407 55.300 -0.018 0.000 1.012 276 M CB 0.467 33.067 32.600 -0.001 0.000 1.586 276 M HN -0.180 nan 8.290 nan 0.000 0.562 277 L N 2.973 124.247 121.223 0.085 0.000 2.345 277 L HA 0.543 4.908 4.340 0.042 0.000 0.274 277 L C -2.157 174.793 176.870 0.134 0.000 0.999 277 L CA -1.501 53.412 54.840 0.122 0.000 0.849 277 L CB 1.930 44.108 42.059 0.197 0.000 1.220 277 L HN -0.196 nan 8.230 nan 0.000 0.422 278 P HA -0.172 nan 4.420 nan 0.000 0.216 278 P C 0.729 178.130 177.300 0.169 0.000 1.153 278 P CA 1.301 64.470 63.100 0.116 0.000 0.858 278 P CB 0.470 32.224 31.700 0.089 0.000 0.789 279 E N -0.820 119.503 120.200 0.205 0.000 2.153 279 E HA -0.103 4.272 4.350 0.042 0.000 0.194 279 E C 2.217 179.005 176.600 0.314 0.000 0.988 279 E CA 1.480 58.069 56.400 0.315 0.000 0.811 279 E CB -1.398 28.442 29.700 0.234 0.000 0.746 279 E HN 0.252 nan 8.360 nan 0.000 0.466 280 G N 1.097 110.068 108.800 0.284 0.000 2.433 280 G HA2 -0.293 3.692 3.960 0.042 0.000 0.216 280 G HA3 -0.293 3.692 3.960 0.042 0.000 0.216 280 G C 1.353 176.251 174.900 -0.003 0.000 1.186 280 G CA 0.818 45.977 45.100 0.098 0.000 0.779 280 G HN 0.201 nan 8.290 nan 0.000 0.543 281 K N 0.223 120.682 120.400 0.098 0.000 2.057 281 K HA -0.110 4.235 4.320 0.042 0.000 0.207 281 K C 2.747 179.382 176.600 0.058 0.000 1.049 281 K CA 1.418 57.745 56.287 0.067 0.000 0.931 281 K CB -0.235 32.318 32.500 0.088 0.000 0.714 281 K HN 0.374 nan 8.250 nan 0.000 0.440 282 Q N 0.369 120.244 119.800 0.125 0.000 2.061 282 Q HA -0.168 4.197 4.340 0.042 0.000 0.204 282 Q C 2.271 178.391 176.000 0.200 0.000 0.984 282 Q CA 1.655 57.592 55.803 0.223 0.000 0.846 282 Q CB -0.284 28.692 28.738 0.396 0.000 0.902 282 Q HN 0.368 nan 8.270 nan 0.000 0.421 283 A N 0.890 123.643 122.820 -0.112 0.000 1.902 283 A HA -0.172 4.173 4.320 0.042 0.000 0.217 283 A C 2.059 179.621 177.584 -0.038 0.000 1.181 283 A CA 1.183 52.972 52.037 -0.414 0.000 0.623 283 A CB -0.643 17.522 19.000 -1.391 0.000 0.818 283 A HN 0.314 nan 8.150 nan 0.000 0.443 284 I N -0.554 119.970 120.570 -0.077 0.000 2.226 284 I HA -0.204 3.991 4.170 0.042 0.000 0.245 284 I C 2.333 178.481 176.117 0.052 0.000 1.100 284 I CA 1.013 62.324 61.300 0.018 0.000 1.374 284 I CB -0.339 37.625 38.000 -0.061 0.000 1.057 284 I HN 0.148 nan 8.210 nan 0.000 0.413 285 V N 1.061 121.017 119.914 0.070 0.000 2.332 285 V HA -0.299 3.846 4.120 0.042 0.000 0.248 285 V C 2.666 178.846 176.094 0.143 0.000 1.055 285 V CA 2.042 64.400 62.300 0.096 0.000 1.038 285 V CB -0.719 31.168 31.823 0.107 0.000 0.651 285 V HN 0.407 nan 8.190 nan 0.000 0.450 286 R N 0.468 121.099 120.500 0.218 0.000 2.081 286 R HA -0.117 4.248 4.340 0.042 0.000 0.235 286 R C 2.014 178.442 176.300 0.214 0.000 1.131 286 R CA 1.968 58.240 56.100 0.286 0.000 0.960 286 R CB -1.193 29.406 30.300 0.499 0.000 0.856 286 R HN 0.323 nan 8.270 nan 0.000 0.436 287 V N 0.299 120.295 119.914 0.136 0.000 2.287 287 V HA -0.177 3.968 4.120 0.042 0.000 0.248 287 V C 2.275 178.412 176.094 0.072 0.000 1.053 287 V CA 2.199 64.507 62.300 0.013 0.000 1.027 287 V CB -1.166 30.626 31.823 -0.051 0.000 0.646 287 V HN 0.657 nan 8.190 nan 0.000 0.447 288 G N -0.647 108.197 108.800 0.073 0.000 2.418 288 G HA2 -0.218 3.767 3.960 0.042 0.000 0.217 288 G HA3 -0.218 3.767 3.960 0.042 0.000 0.217 288 G C 1.433 176.378 174.900 0.075 0.000 1.158 288 G CA 0.852 45.993 45.100 0.067 0.000 0.771 288 G HN 0.592 nan 8.290 nan 0.000 0.545 289 E N -0.322 119.942 120.200 0.108 0.000 2.051 289 E HA -0.129 4.246 4.350 0.042 0.000 0.192 289 E C 2.119 178.766 176.600 0.079 0.000 0.991 289 E CA 0.866 57.327 56.400 0.101 0.000 0.799 289 E CB -0.279 29.498 29.700 0.128 0.000 0.748 289 E HN 0.478 nan 8.360 nan 0.000 0.449 290 F N 1.473 121.410 119.950 -0.022 0.000 2.126 290 F HA -0.206 4.345 4.527 0.040 0.000 0.299 290 F C 2.283 177.983 175.800 -0.166 0.000 1.096 290 F CA 1.513 59.475 58.000 -0.064 0.000 1.255 290 F CB -0.084 38.878 39.000 -0.064 0.000 0.997 290 F HN -0.088 nan 8.300 nan 0.000 0.479 291 M N -0.221 119.294 119.600 -0.141 0.000 2.117 291 M HA -0.216 4.289 4.480 0.042 0.000 0.262 291 M C 2.327 178.253 176.300 -0.623 0.000 1.065 291 M CA 1.775 56.737 55.300 -0.563 0.000 1.114 291 M CB -0.496 31.752 32.600 -0.586 0.000 1.361 291 M HN 0.071 nan 8.290 nan 0.000 0.408 292 R N 0.038 120.429 120.500 -0.182 0.000 2.092 292 R HA -0.117 4.248 4.340 0.042 0.000 0.231 292 R C 2.036 178.337 176.300 0.001 0.000 1.119 292 R CA 1.284 57.434 56.100 0.084 0.000 0.970 292 R CB -0.280 30.102 30.300 0.137 0.000 0.864 292 R HN 0.493 nan 8.270 nan 0.000 0.440 293 E N 0.272 120.393 120.200 -0.131 0.000 2.038 293 E HA -0.222 4.153 4.350 0.042 0.000 0.195 293 E C 2.140 178.616 176.600 -0.208 0.000 1.000 293 E CA 1.126 57.431 56.400 -0.158 0.000 0.803 293 E CB 0.075 29.639 29.700 -0.226 0.000 0.750 293 E HN 0.220 nan 8.360 nan 0.000 0.448 294 Q N -0.519 119.026 119.800 -0.424 0.000 2.170 294 Q HA -0.153 4.212 4.340 0.042 0.000 0.203 294 Q C 1.847 177.802 176.000 -0.076 0.000 0.976 294 Q CA 0.934 56.523 55.803 -0.356 0.000 0.858 294 Q CB -0.229 28.164 28.738 -0.575 0.000 0.907 294 Q HN 0.479 nan 8.270 nan 0.000 0.433 295 W N 0.206 121.472 121.300 -0.056 0.000 2.519 295 W HA 0.150 4.842 4.660 0.054 0.000 0.266 295 W C 2.068 178.599 176.519 0.021 0.000 1.253 295 W CA 0.633 57.991 57.345 0.020 0.000 1.274 295 W CB -0.628 28.860 29.460 0.046 0.000 1.114 295 W HN 0.140 nan 8.180 nan 0.000 0.596 296 A N 0.304 123.243 122.820 0.198 0.000 1.970 296 A HA 0.301 4.646 4.320 0.042 0.000 0.216 296 A C 1.593 179.225 177.584 0.080 0.000 1.170 296 A CA 1.004 53.112 52.037 0.118 0.000 0.645 296 A CB -0.834 18.210 19.000 0.074 0.000 0.816 296 A HN -0.023 nan 8.150 nan 0.000 0.447 297 A N 0.000 122.853 122.820 0.055 0.000 2.254 297 A HA 0.000 4.345 4.320 0.042 0.000 0.244 297 A CA 0.000 52.058 52.037 0.034 0.000 0.836 297 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486