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 1i2r_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLIAPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 D N 0.281 120.679 120.400 -0.004 0.000 2.348 3 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 3 D C 0.783 177.078 176.300 -0.008 0.000 1.110 3 D CA -0.647 53.352 54.000 -0.002 0.000 0.967 3 D CB 1.718 42.522 40.800 0.006 0.000 1.139 3 D HN 0.493 nan 8.370 nan 0.000 0.466 4 K N 0.107 120.501 120.400 -0.010 0.000 2.063 4 K HA -0.056 4.263 4.320 -0.000 0.000 0.208 4 K C 1.914 178.499 176.600 -0.026 0.000 1.048 4 K CA 0.715 56.993 56.287 -0.016 0.000 0.928 4 K CB -0.455 32.030 32.500 -0.024 0.000 0.713 4 K HN 0.422 nan 8.250 nan 0.000 0.442 5 L N 0.426 121.632 121.223 -0.028 0.000 2.012 5 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 5 L C 1.839 178.692 176.870 -0.028 0.000 1.073 5 L CA 1.850 56.670 54.840 -0.034 0.000 0.748 5 L CB -0.536 41.515 42.059 -0.014 0.000 0.891 5 L HN 0.321 nan 8.230 nan 0.000 0.431 6 T N -1.430 113.111 114.554 -0.021 0.000 2.746 6 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 6 T C 2.056 176.714 174.700 -0.070 0.000 1.039 6 T CA 1.638 63.718 62.100 -0.034 0.000 1.142 6 T CB -0.131 68.723 68.868 -0.024 0.000 0.866 6 T HN 0.344 nan 8.240 nan 0.000 0.444 7 S N 0.712 116.373 115.700 -0.065 0.000 2.368 7 S HA -0.057 4.412 4.470 -0.000 0.000 0.224 7 S C 1.987 176.496 174.600 -0.153 0.000 1.029 7 S CA 0.805 58.945 58.200 -0.101 0.000 0.988 7 S CB -0.466 62.718 63.200 -0.028 0.000 0.838 7 S HN 0.330 nan 8.310 nan 0.000 0.462 8 L N 2.224 123.413 121.223 -0.057 0.000 2.079 8 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 8 L C 2.291 179.124 176.870 -0.063 0.000 1.081 8 L CA 1.734 56.570 54.840 -0.006 0.000 0.752 8 L CB -0.593 41.458 42.059 -0.014 0.000 0.896 8 L HN 0.237 nan 8.230 nan 0.000 0.433 9 R N -0.833 119.613 120.500 -0.091 0.000 2.249 9 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 9 R C 2.046 178.264 176.300 -0.137 0.000 1.121 9 R CA 1.342 57.394 56.100 -0.081 0.000 0.997 9 R CB -0.290 29.975 30.300 -0.059 0.000 0.867 9 R HN 0.636 nan 8.270 nan 0.000 0.465 10 Q N -0.960 118.655 119.800 -0.308 0.000 2.172 10 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 10 Q C 0.779 176.592 176.000 -0.311 0.000 0.964 10 Q CA 1.234 56.792 55.803 -0.408 0.000 0.855 10 Q CB 0.167 28.469 28.738 -0.727 0.000 0.918 10 Q HN 0.474 nan 8.270 nan 0.000 0.444 11 Y N -0.765 119.534 120.300 -0.003 0.000 2.535 11 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 11 Y C 0.592 176.495 175.900 0.005 0.000 1.088 11 Y CA 0.038 58.138 58.100 0.000 0.000 1.285 11 Y CB 0.753 39.204 38.460 -0.015 0.000 1.166 11 Y HN -0.216 nan 8.280 nan 0.000 0.525 12 T N 0.151 114.786 114.554 0.134 0.000 2.916 12 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 12 T C -0.383 174.344 174.700 0.046 0.000 1.031 12 T CA -0.752 61.399 62.100 0.085 0.000 0.993 12 T CB 1.882 70.789 68.868 0.064 0.000 1.045 12 T HN -0.202 nan 8.240 nan 0.000 0.454 13 T N 2.741 117.326 114.554 0.052 0.000 2.799 13 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 13 T C 0.390 175.111 174.700 0.034 0.000 0.947 13 T CA -0.281 61.845 62.100 0.043 0.000 1.141 13 T CB 0.264 69.166 68.868 0.056 0.000 0.891 13 T HN 0.321 nan 8.240 nan 0.000 0.533 14 V N 5.285 125.212 119.914 0.022 0.000 2.498 14 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 14 V C 0.240 176.350 176.094 0.027 0.000 1.048 14 V CA -0.398 61.909 62.300 0.012 0.000 0.967 14 V CB 1.287 33.109 31.823 -0.002 0.000 0.988 14 V HN 0.639 nan 8.190 nan 0.000 0.473 15 V N 3.947 123.878 119.914 0.028 0.000 2.680 15 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 15 V C 0.250 176.364 176.094 0.032 0.000 1.052 15 V CA -0.731 61.593 62.300 0.038 0.000 0.908 15 V CB 1.976 33.828 31.823 0.049 0.000 1.001 15 V HN 0.959 nan 8.190 nan 0.000 0.431 16 A N 2.108 124.954 122.820 0.042 0.000 2.274 16 A HA 0.604 4.923 4.320 -0.000 0.000 0.309 16 A C -0.374 177.236 177.584 0.043 0.000 1.226 16 A CA -0.290 51.774 52.037 0.044 0.000 0.853 16 A CB 0.474 19.522 19.000 0.081 0.000 1.146 16 A HN 0.801 nan 8.150 nan 0.000 0.518 17 D N 1.745 122.167 120.400 0.036 0.000 2.518 17 D HA 0.497 5.137 4.640 -0.000 0.000 0.230 17 D C -0.181 176.143 176.300 0.040 0.000 1.138 17 D CA 0.707 54.726 54.000 0.032 0.000 0.964 17 D CB 0.247 41.060 40.800 0.020 0.000 1.011 17 D HN 0.570 nan 8.370 nan 0.000 0.517 18 T N -0.031 114.553 114.554 0.050 0.000 2.774 18 T HA 0.482 4.832 4.350 -0.000 0.000 0.325 18 T C 0.419 175.163 174.700 0.073 0.000 1.753 18 T CA -0.289 61.846 62.100 0.059 0.000 1.024 18 T CB 0.617 69.524 68.868 0.064 0.000 1.628 18 T HN 0.055 nan 8.240 nan 0.000 0.497 19 G N 0.882 109.735 108.800 0.088 0.000 3.277 19 G HA2 0.253 4.212 3.960 -0.000 0.000 0.243 19 G HA3 0.253 4.212 3.960 -0.000 0.000 0.243 19 G C -0.089 174.937 174.900 0.209 0.000 1.107 19 G CA -0.047 45.136 45.100 0.139 0.000 0.771 19 G HN 0.662 nan 8.290 nan 0.000 0.544 20 D N 1.239 121.709 120.400 0.115 0.000 2.347 20 D HA 0.146 4.785 4.640 -0.000 0.000 0.235 20 D C 2.051 178.414 176.300 0.105 0.000 1.149 20 D CA -0.792 53.246 54.000 0.062 0.000 0.850 20 D CB 0.636 41.422 40.800 -0.023 0.000 1.061 20 D HN 0.218 nan 8.370 nan 0.000 0.487 21 I N 1.606 122.280 120.570 0.173 0.000 2.530 21 I HA -0.148 4.022 4.170 -0.000 0.000 0.257 21 I C 1.751 177.906 176.117 0.064 0.000 1.179 21 I CA 0.883 62.259 61.300 0.128 0.000 1.440 21 I CB -0.268 37.826 38.000 0.157 0.000 1.087 21 I HN 0.285 nan 8.210 nan 0.000 0.440 22 A N 1.739 124.580 122.820 0.035 0.000 1.940 22 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 22 A C 2.578 180.154 177.584 -0.014 0.000 1.176 22 A CA 1.981 54.017 52.037 -0.002 0.000 0.631 22 A CB -0.875 18.114 19.000 -0.018 0.000 0.814 22 A HN 0.613 nan 8.150 nan 0.000 0.446 23 A N -1.083 121.762 122.820 0.042 0.000 1.968 23 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 23 A C 2.081 179.720 177.584 0.092 0.000 1.169 23 A CA 1.674 53.774 52.037 0.106 0.000 0.638 23 A CB -0.415 18.717 19.000 0.220 0.000 0.812 23 A HN 0.427 nan 8.150 nan 0.000 0.446 24 M N 0.153 119.795 119.600 0.069 0.000 2.159 24 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 24 M C 1.783 178.087 176.300 0.007 0.000 1.063 24 M CA 1.536 56.872 55.300 0.059 0.000 1.110 24 M CB -1.272 31.360 32.600 0.052 0.000 1.374 24 M HN 0.396 nan 8.290 nan 0.000 0.411 25 K N 0.142 120.524 120.400 -0.031 0.000 2.103 25 K HA -0.005 4.314 4.320 -0.000 0.000 0.204 25 K C 2.141 178.659 176.600 -0.137 0.000 1.052 25 K CA 0.882 57.132 56.287 -0.062 0.000 0.945 25 K CB -0.175 32.293 32.500 -0.053 0.000 0.722 25 K HN 0.264 nan 8.250 nan 0.000 0.443 26 L N -0.485 120.578 121.223 -0.267 0.000 2.044 26 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 26 L C 1.625 178.137 176.870 -0.596 0.000 1.075 26 L CA 1.309 55.824 54.840 -0.542 0.000 0.747 26 L CB -0.170 41.317 42.059 -0.953 0.000 0.903 26 L HN 0.190 nan 8.230 nan 0.000 0.435 27 Y N -1.342 118.958 120.300 0.001 0.000 2.467 27 Y HA 0.179 4.729 4.550 -0.000 0.000 0.250 27 Y C 0.564 176.463 175.900 -0.002 0.000 1.155 27 Y CA -0.937 57.162 58.100 -0.002 0.000 1.249 27 Y CB -0.272 38.187 38.460 -0.002 0.000 1.146 27 Y HN 0.100 nan 8.280 nan 0.000 0.524 28 Q N 1.335 121.183 119.800 0.080 0.000 2.437 28 Q HA -0.184 4.156 4.340 -0.000 0.000 0.354 28 Q C -2.412 173.630 176.000 0.070 0.000 1.402 28 Q CA -0.139 55.698 55.803 0.055 0.000 1.020 28 Q CB -1.136 27.619 28.738 0.028 0.000 1.220 28 Q HN 0.327 nan 8.270 nan 0.000 0.368 29 P HA -0.071 nan 4.420 nan 0.000 0.276 29 P C 0.120 177.447 177.300 0.045 0.000 1.252 29 P CA -0.117 63.023 63.100 0.067 0.000 0.802 29 P CB 0.907 32.651 31.700 0.074 0.000 1.035 30 Q N -0.013 119.811 119.800 0.039 0.000 2.096 30 Q HA -0.036 4.304 4.340 -0.000 0.000 0.197 30 Q C -0.094 175.924 176.000 0.029 0.000 0.964 30 Q CA 1.176 56.998 55.803 0.032 0.000 0.838 30 Q CB 0.257 29.017 28.738 0.036 0.000 0.906 30 Q HN 0.470 nan 8.270 nan 0.000 0.444 31 D N -1.368 119.053 120.400 0.034 0.000 2.533 31 D HA 0.620 5.260 4.640 -0.000 0.000 0.247 31 D C -1.418 174.900 176.300 0.031 0.000 1.056 31 D CA -0.390 53.626 54.000 0.026 0.000 1.054 31 D CB 1.837 42.656 40.800 0.032 0.000 1.400 31 D HN 0.220 nan 8.370 nan 0.000 0.533 32 A N -0.007 122.826 122.820 0.022 0.000 2.475 32 A HA 0.725 5.044 4.320 -0.000 0.000 0.301 32 A C -0.586 177.011 177.584 0.022 0.000 1.059 32 A CA -0.624 51.431 52.037 0.030 0.000 0.710 32 A CB 1.635 20.656 19.000 0.036 0.000 1.288 32 A HN 0.496 nan 8.150 nan 0.000 0.408 33 T N -0.844 113.726 114.554 0.027 0.000 2.893 33 T HA 0.845 5.195 4.350 -0.000 0.000 0.291 33 T C -0.099 174.613 174.700 0.020 0.000 1.028 33 T CA -0.014 62.097 62.100 0.020 0.000 0.995 33 T CB 1.535 70.417 68.868 0.022 0.000 1.051 33 T HN 1.570 nan 8.240 nan 0.000 0.470 34 T N -0.347 114.211 114.554 0.007 0.000 2.864 34 T HA 0.845 5.195 4.350 -0.000 0.000 0.289 34 T C -0.946 173.723 174.700 -0.052 0.000 1.082 34 T CA -0.907 61.191 62.100 -0.003 0.000 1.009 34 T CB 1.754 70.626 68.868 0.006 0.000 1.234 34 T HN 1.065 nan 8.240 nan 0.000 0.526 35 N N -1.401 117.239 118.700 -0.101 0.000 2.934 35 N HA 0.511 5.251 4.740 -0.000 0.000 0.253 35 N C -2.822 172.516 175.510 -0.287 0.000 1.466 35 N CA -1.833 51.044 53.050 -0.288 0.000 0.858 35 N CB 0.600 38.859 38.487 -0.380 0.000 1.459 35 N HN 0.254 nan 8.380 nan 0.000 0.532 36 P HA -0.115 nan 4.420 nan 0.000 0.216 36 P C 0.756 178.027 177.300 -0.049 0.000 1.153 36 P CA 1.804 64.772 63.100 -0.220 0.000 0.858 36 P CB 0.115 31.677 31.700 -0.229 0.000 0.789 37 S N -0.718 114.997 115.700 0.026 0.000 2.368 37 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 37 S C 1.840 176.488 174.600 0.079 0.000 1.029 37 S CA 1.076 59.354 58.200 0.131 0.000 0.988 37 S CB -1.089 62.265 63.200 0.256 0.000 0.838 37 S HN 0.128 nan 8.310 nan 0.000 0.462 38 L N 0.957 122.212 121.223 0.053 0.000 2.141 38 L HA -0.029 4.310 4.340 -0.000 0.000 0.209 38 L C 2.067 178.967 176.870 0.050 0.000 1.094 38 L CA 0.587 55.457 54.840 0.051 0.000 0.763 38 L CB -0.488 41.597 42.059 0.044 0.000 0.908 38 L HN 0.286 nan 8.230 nan 0.000 0.437 39 I N -0.329 120.258 120.570 0.028 0.000 2.315 39 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 39 I C 2.467 178.617 176.117 0.054 0.000 1.117 39 I CA 1.266 62.590 61.300 0.039 0.000 1.404 39 I CB -0.761 37.240 38.000 0.001 0.000 1.071 39 I HN 0.257 nan 8.210 nan 0.000 0.419 40 L N 1.611 122.861 121.223 0.046 0.000 2.017 40 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 40 L C 2.152 179.054 176.870 0.054 0.000 1.073 40 L CA 1.871 56.742 54.840 0.051 0.000 0.745 40 L CB -0.872 41.220 42.059 0.055 0.000 0.894 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 N N 0.320 119.051 118.700 0.053 0.000 2.120 41 N HA -0.127 4.612 4.740 -0.000 0.000 0.188 41 N C 1.847 177.375 175.510 0.029 0.000 1.024 41 N CA 1.570 54.644 53.050 0.039 0.000 0.852 41 N CB -0.577 37.932 38.487 0.037 0.000 1.003 41 N HN 0.508 nan 8.380 nan 0.000 0.424 42 A N 1.052 123.906 122.820 0.057 0.000 2.019 42 A HA 0.033 4.352 4.320 -0.000 0.000 0.219 42 A C 2.241 179.915 177.584 0.149 0.000 1.164 42 A CA 1.694 53.779 52.037 0.079 0.000 0.644 42 A CB -0.633 18.508 19.000 0.235 0.000 0.805 42 A HN 0.322 nan 8.150 nan 0.000 0.449 43 A N -1.095 121.807 122.820 0.136 0.000 2.172 43 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 43 A C 1.922 179.556 177.584 0.082 0.000 1.154 43 A CA 1.208 53.325 52.037 0.132 0.000 0.701 43 A CB -0.238 18.813 19.000 0.085 0.000 0.789 43 A HN 0.539 nan 8.150 nan 0.000 0.465 44 Q N -0.372 119.451 119.800 0.040 0.000 2.354 44 Q HA 0.179 4.518 4.340 -0.000 0.000 0.203 44 Q C 0.347 176.337 176.000 -0.018 0.000 0.933 44 Q CA 0.204 56.015 55.803 0.014 0.000 0.901 44 Q CB -0.120 28.621 28.738 0.005 0.000 1.007 44 Q HN 0.683 nan 8.270 nan 0.000 0.495 45 I N 5.151 125.676 120.570 -0.075 0.000 2.664 45 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 45 I C -0.987 175.090 176.117 -0.067 0.000 1.154 45 I CA -0.921 60.281 61.300 -0.164 0.000 1.402 45 I CB 0.410 38.117 38.000 -0.488 0.000 1.395 45 I HN -0.025 nan 8.210 nan 0.000 0.545 46 P HA -0.267 nan 4.420 nan 0.000 0.216 46 P C 1.099 178.425 177.300 0.043 0.000 1.157 46 P CA 1.730 64.834 63.100 0.007 0.000 0.880 46 P CB -0.008 31.689 31.700 -0.004 0.000 0.791 47 E N -1.575 118.646 120.200 0.036 0.000 2.338 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 47 E C 1.303 178.064 176.600 0.269 0.000 1.007 47 E CA 0.701 57.167 56.400 0.111 0.000 0.849 47 E CB -0.789 28.966 29.700 0.093 0.000 0.774 47 E HN 0.210 nan 8.360 nan 0.000 0.506 48 Y N 0.777 121.078 120.300 0.002 0.000 2.529 48 Y HA 0.173 4.723 4.550 -0.000 0.000 0.290 48 Y C 2.107 178.007 175.900 -0.001 0.000 1.177 48 Y CA -0.187 57.913 58.100 -0.001 0.000 1.305 48 Y CB -0.212 38.247 38.460 -0.000 0.000 1.047 48 Y HN 0.042 nan 8.280 nan 0.000 0.522 49 R N 1.362 121.953 120.500 0.152 0.000 2.103 49 R HA -0.189 4.150 4.340 -0.000 0.000 0.242 49 R C 1.889 178.220 176.300 0.051 0.000 1.142 49 R CA 1.814 57.963 56.100 0.082 0.000 0.960 49 R CB -0.237 30.099 30.300 0.060 0.000 0.858 49 R HN 0.207 nan 8.270 nan 0.000 0.439 50 K N -0.041 120.385 120.400 0.044 0.000 2.063 50 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 50 K C 2.066 178.657 176.600 -0.014 0.000 1.048 50 K CA 1.796 58.091 56.287 0.014 0.000 0.928 50 K CB -0.293 32.213 32.500 0.010 0.000 0.713 50 K HN 0.231 nan 8.250 nan 0.000 0.442 51 L N 0.717 121.913 121.223 -0.045 0.000 2.083 51 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 51 L C 2.378 179.213 176.870 -0.058 0.000 1.083 51 L CA 1.133 55.912 54.840 -0.101 0.000 0.752 51 L CB -0.537 41.389 42.059 -0.221 0.000 0.899 51 L HN 0.183 nan 8.230 nan 0.000 0.433 52 I N -0.187 120.374 120.570 -0.015 0.000 2.202 52 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 52 I C 2.183 178.309 176.117 0.015 0.000 1.091 52 I CA 1.172 62.475 61.300 0.005 0.000 1.368 52 I CB -0.440 37.578 38.000 0.029 0.000 1.058 52 I HN 0.262 nan 8.210 nan 0.000 0.410 53 D N 1.005 121.415 120.400 0.018 0.000 2.117 53 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 53 D C 1.747 178.066 176.300 0.033 0.000 0.987 53 D CA 1.316 55.331 54.000 0.025 0.000 0.829 53 D CB -0.397 40.417 40.800 0.023 0.000 0.961 53 D HN 0.353 nan 8.370 nan 0.000 0.460 54 D N 0.715 121.126 120.400 0.018 0.000 2.117 54 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 54 D C 2.039 178.380 176.300 0.068 0.000 0.987 54 D CA 1.090 55.108 54.000 0.030 0.000 0.829 54 D CB -0.016 40.775 40.800 -0.015 0.000 0.961 54 D HN 0.116 nan 8.370 nan 0.000 0.460 55 A N 0.902 123.740 122.820 0.031 0.000 1.858 55 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 55 A C 2.606 180.286 177.584 0.159 0.000 1.190 55 A CA 1.295 53.369 52.037 0.062 0.000 0.617 55 A CB -0.849 18.149 19.000 -0.004 0.000 0.827 55 A HN 0.126 nan 8.150 nan 0.000 0.443 56 V N -0.021 119.951 119.914 0.097 0.000 2.287 56 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 56 V C 3.080 179.229 176.094 0.091 0.000 1.053 56 V CA 2.082 64.434 62.300 0.086 0.000 1.027 56 V CB -1.365 30.488 31.823 0.051 0.000 0.646 56 V HN 0.632 nan 8.190 nan 0.000 0.447 57 A N -0.929 121.946 122.820 0.091 0.000 1.883 57 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 57 A C 1.978 179.621 177.584 0.097 0.000 1.186 57 A CA 2.156 54.238 52.037 0.074 0.000 0.624 57 A CB -1.014 18.028 19.000 0.070 0.000 0.822 57 A HN 0.748 nan 8.150 nan 0.000 0.444 58 W N 0.624 121.908 121.300 -0.027 0.000 2.358 58 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 58 W C 2.436 178.939 176.519 -0.028 0.000 1.208 58 W CA 2.282 59.609 57.345 -0.030 0.000 1.274 58 W CB -0.208 29.228 29.460 -0.041 0.000 1.138 58 W HN 0.368 nan 8.180 nan 0.000 0.515 59 A N 0.625 123.534 122.820 0.149 0.000 1.883 59 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 59 A C 1.945 179.421 177.584 -0.179 0.000 1.186 59 A CA 2.097 54.107 52.037 -0.044 0.000 0.624 59 A CB -0.811 18.261 19.000 0.120 0.000 0.822 59 A HN 0.385 nan 8.150 nan 0.000 0.444 60 K N -0.689 119.654 120.400 -0.096 0.000 2.280 60 K HA -0.086 4.233 4.320 -0.000 0.000 0.202 60 K C 1.837 178.347 176.600 -0.150 0.000 1.047 60 K CA 1.028 57.257 56.287 -0.097 0.000 0.942 60 K CB -0.021 32.451 32.500 -0.047 0.000 0.739 60 K HN 0.421 nan 8.250 nan 0.000 0.457 61 Q N -0.006 119.660 119.800 -0.224 0.000 2.424 61 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 61 Q C 1.553 177.350 176.000 -0.339 0.000 0.933 61 Q CA 0.745 56.400 55.803 -0.246 0.000 0.929 61 Q CB 0.610 29.208 28.738 -0.234 0.000 1.037 61 Q HN 0.307 nan 8.270 nan 0.000 0.511 62 Q N -0.216 119.301 119.800 -0.471 0.000 2.339 62 Q HA 0.086 4.425 4.340 -0.000 0.000 0.205 62 Q C 0.962 176.805 176.000 -0.262 0.000 0.925 62 Q CA 0.402 55.923 55.803 -0.470 0.000 0.898 62 Q CB 0.779 29.066 28.738 -0.752 0.000 1.013 62 Q HN 0.259 nan 8.270 nan 0.000 0.504 63 S N -0.883 114.694 115.700 -0.205 0.000 2.611 63 S HA 0.397 4.867 4.470 -0.000 0.000 0.268 63 S C -0.649 173.895 174.600 -0.094 0.000 1.156 63 S CA -0.850 57.275 58.200 -0.125 0.000 0.817 63 S CB 0.682 63.821 63.200 -0.101 0.000 1.122 63 S HN 0.015 nan 8.310 nan 0.000 0.466 64 N N 1.180 119.840 118.700 -0.066 0.000 2.275 64 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 64 N C -1.296 174.192 175.510 -0.036 0.000 1.154 64 N CA -0.065 52.956 53.050 -0.049 0.000 0.866 64 N CB 0.445 38.907 38.487 -0.042 0.000 1.093 64 N HN 0.685 nan 8.380 nan 0.000 0.515 65 D N 0.909 121.288 120.400 -0.036 0.000 2.392 65 D HA 0.137 4.776 4.640 -0.000 0.000 0.228 65 D C 1.131 177.420 176.300 -0.018 0.000 1.074 65 D CA -0.382 53.604 54.000 -0.023 0.000 0.838 65 D CB 1.660 42.448 40.800 -0.021 0.000 1.067 65 D HN -0.015 nan 8.370 nan 0.000 0.511 66 R N 3.155 123.649 120.500 -0.011 0.000 2.103 66 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 66 R C 1.812 178.113 176.300 0.001 0.000 1.142 66 R CA 2.017 58.114 56.100 -0.005 0.000 0.960 66 R CB 0.019 30.318 30.300 -0.001 0.000 0.858 66 R HN 0.509 nan 8.270 nan 0.000 0.439 67 A N 0.490 123.311 122.820 0.001 0.000 1.858 67 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 67 A C 2.086 179.675 177.584 0.009 0.000 1.190 67 A CA 1.685 53.726 52.037 0.007 0.000 0.617 67 A CB -0.722 18.282 19.000 0.006 0.000 0.827 67 A HN 0.590 nan 8.150 nan 0.000 0.443 68 Q N -0.710 119.091 119.800 0.002 0.000 2.224 68 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 68 Q C 2.117 178.122 176.000 0.009 0.000 0.970 68 Q CA 1.477 57.282 55.803 0.004 0.000 0.865 68 Q CB -0.143 28.589 28.738 -0.011 0.000 0.922 68 Q HN 0.805 nan 8.270 nan 0.000 0.445 69 Q N 0.055 119.855 119.800 0.000 0.000 2.119 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 69 Q C 2.096 178.117 176.000 0.035 0.000 0.972 69 Q CA 1.322 57.130 55.803 0.007 0.000 0.847 69 Q CB -0.010 28.725 28.738 -0.006 0.000 0.903 69 Q HN 0.481 nan 8.270 nan 0.000 0.433 70 I N 0.079 120.667 120.570 0.028 0.000 2.252 70 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 70 I C 2.155 178.296 176.117 0.041 0.000 1.102 70 I CA 0.825 62.145 61.300 0.033 0.000 1.385 70 I CB -0.185 37.831 38.000 0.025 0.000 1.064 70 I HN 0.038 nan 8.210 nan 0.000 0.414 71 V N 0.513 120.451 119.914 0.041 0.000 2.379 71 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 71 V C 2.025 178.162 176.094 0.071 0.000 1.044 71 V CA 1.790 64.117 62.300 0.045 0.000 1.036 71 V CB -0.593 31.253 31.823 0.038 0.000 0.664 71 V HN 0.358 nan 8.190 nan 0.000 0.453 72 D N 0.504 120.966 120.400 0.104 0.000 2.117 72 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 72 D C 2.224 178.662 176.300 0.231 0.000 0.982 72 D CA 1.602 55.732 54.000 0.216 0.000 0.828 72 D CB -0.249 40.686 40.800 0.226 0.000 0.967 72 D HN 0.419 nan 8.370 nan 0.000 0.464 73 A N 0.120 123.033 122.820 0.155 0.000 1.898 73 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 73 A C 2.360 179.973 177.584 0.049 0.000 1.181 73 A CA 1.918 54.026 52.037 0.119 0.000 0.620 73 A CB -0.813 18.237 19.000 0.084 0.000 0.819 73 A HN 0.192 nan 8.150 nan 0.000 0.442 74 T N 0.177 114.753 114.554 0.036 0.000 2.777 74 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 74 T C 1.467 176.153 174.700 -0.023 0.000 1.040 74 T CA 1.517 63.621 62.100 0.008 0.000 1.141 74 T CB -0.353 68.524 68.868 0.015 0.000 0.868 74 T HN 0.451 nan 8.240 nan 0.000 0.444 75 D N 0.754 121.141 120.400 -0.022 0.000 2.149 75 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 75 D C 2.174 178.376 176.300 -0.164 0.000 0.972 75 D CA 0.944 54.901 54.000 -0.071 0.000 0.835 75 D CB -0.188 40.585 40.800 -0.044 0.000 0.966 75 D HN 0.187 nan 8.370 nan 0.000 0.476 76 K N 0.705 120.999 120.400 -0.177 0.000 2.097 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 76 K C 1.919 178.359 176.600 -0.267 0.000 1.050 76 K CA 0.404 56.485 56.287 -0.342 0.000 0.938 76 K CB -0.457 31.820 32.500 -0.371 0.000 0.718 76 K HN 0.039 nan 8.250 nan 0.000 0.442 77 L N 0.255 121.387 121.223 -0.152 0.000 2.017 77 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 77 L C 2.045 178.829 176.870 -0.144 0.000 1.073 77 L CA 2.171 56.935 54.840 -0.126 0.000 0.745 77 L CB -1.037 40.986 42.059 -0.060 0.000 0.894 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 A N -1.072 121.671 122.820 -0.128 0.000 1.908 78 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 78 A C 2.251 179.739 177.584 -0.161 0.000 1.181 78 A CA 2.102 54.074 52.037 -0.109 0.000 0.627 78 A CB -1.110 17.840 19.000 -0.084 0.000 0.818 78 A HN 0.329 nan 8.150 nan 0.000 0.445 79 V N 0.746 120.478 119.914 -0.305 0.000 2.453 79 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 79 V C 2.244 178.112 176.094 -0.377 0.000 1.048 79 V CA 1.973 63.942 62.300 -0.551 0.000 1.049 79 V CB -0.959 30.367 31.823 -0.829 0.000 0.672 79 V HN 0.530 nan 8.190 nan 0.000 0.457 80 N N 0.342 118.856 118.700 -0.311 0.000 2.120 80 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 80 N C 1.745 177.125 175.510 -0.217 0.000 1.024 80 N CA 1.490 54.389 53.050 -0.252 0.000 0.852 80 N CB -0.317 38.027 38.487 -0.238 0.000 1.003 80 N HN 0.427 nan 8.380 nan 0.000 0.424 81 I N 0.318 120.762 120.570 -0.210 0.000 2.252 81 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 81 I C 2.317 178.383 176.117 -0.085 0.000 1.102 81 I CA 1.146 62.320 61.300 -0.209 0.000 1.385 81 I CB -0.528 37.391 38.000 -0.135 0.000 1.064 81 I HN 0.149 nan 8.210 nan 0.000 0.414 82 G N 0.845 109.638 108.800 -0.011 0.000 2.422 82 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 82 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 82 G C 1.547 176.508 174.900 0.101 0.000 1.146 82 G CA 0.331 45.497 45.100 0.109 0.000 0.769 82 G HN 0.133 nan 8.290 nan 0.000 0.547 83 L N 0.777 122.033 121.223 0.055 0.000 2.046 83 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 83 L C 2.748 179.608 176.870 -0.016 0.000 1.077 83 L CA 1.307 56.162 54.840 0.025 0.000 0.747 83 L CB -0.666 41.364 42.059 -0.049 0.000 0.896 83 L HN 0.160 nan 8.230 nan 0.000 0.432 84 E N -0.512 119.653 120.200 -0.058 0.000 2.110 84 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 84 E C 2.388 178.983 176.600 -0.008 0.000 0.988 84 E CA 1.100 57.469 56.400 -0.053 0.000 0.804 84 E CB -0.168 29.463 29.700 -0.115 0.000 0.745 84 E HN 0.479 nan 8.360 nan 0.000 0.458 85 I N 0.785 121.358 120.570 0.005 0.000 2.252 85 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 85 I C 2.345 178.471 176.117 0.015 0.000 1.102 85 I CA 0.673 61.989 61.300 0.026 0.000 1.385 85 I CB -0.220 37.802 38.000 0.037 0.000 1.064 85 I HN 0.031 nan 8.210 nan 0.000 0.414 86 L N 0.562 121.790 121.223 0.009 0.000 2.265 86 L HA -0.198 4.141 4.340 -0.000 0.000 0.215 86 L C 2.241 179.109 176.870 -0.003 0.000 1.117 86 L CA 1.254 56.091 54.840 -0.004 0.000 0.782 86 L CB -0.487 41.568 42.059 -0.007 0.000 0.914 86 L HN 0.232 nan 8.230 nan 0.000 0.441 87 K N -0.122 120.278 120.400 0.001 0.000 2.366 87 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 87 K C 1.570 178.172 176.600 0.003 0.000 1.044 87 K CA 0.734 57.020 56.287 -0.001 0.000 0.973 87 K CB 0.196 32.694 32.500 -0.002 0.000 0.767 87 K HN 0.335 nan 8.250 nan 0.000 0.475 88 L N 0.338 121.565 121.223 0.008 0.000 2.731 88 L HA 0.157 4.497 4.340 -0.000 0.000 0.240 88 L C 0.113 176.990 176.870 0.013 0.000 1.120 88 L CA -0.396 54.451 54.840 0.011 0.000 0.913 88 L CB 0.923 42.993 42.059 0.019 0.000 1.213 88 L HN -0.113 nan 8.230 nan 0.000 0.515 89 V N -3.886 116.034 119.914 0.010 0.000 2.735 89 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 89 V C -2.070 174.025 176.094 0.002 0.000 1.061 89 V CA -1.367 60.939 62.300 0.011 0.000 0.913 89 V CB 1.869 33.701 31.823 0.015 0.000 1.005 89 V HN -0.147 nan 8.190 nan 0.000 0.428 90 P HA 0.177 nan 4.420 nan 0.000 0.231 90 P C 0.836 178.133 177.300 -0.006 0.000 1.168 90 P CA 1.127 64.226 63.100 -0.001 0.000 0.779 90 P CB 0.490 32.193 31.700 0.005 0.000 0.844 91 G N 0.467 109.265 108.800 -0.003 0.000 3.137 91 G HA2 0.302 4.262 3.960 -0.000 0.000 0.163 91 G HA3 0.302 4.262 3.960 -0.000 0.000 0.163 91 G C 0.065 174.942 174.900 -0.038 0.000 1.602 91 G CA -0.455 44.640 45.100 -0.008 0.000 1.067 91 G HN 0.036 nan 8.290 nan 0.000 0.568 92 R N -1.217 119.258 120.500 -0.042 0.000 2.828 92 R HA 0.604 4.944 4.340 -0.000 0.000 0.264 92 R C -1.370 174.884 176.300 -0.076 0.000 1.022 92 R CA -0.713 55.333 56.100 -0.089 0.000 1.021 92 R CB 2.033 32.261 30.300 -0.121 0.000 1.163 92 R HN 0.355 nan 8.270 nan 0.000 0.494 93 I N -0.226 120.270 120.570 -0.123 0.000 2.474 93 I HA 0.270 4.439 4.170 -0.000 0.000 0.294 93 I C -0.913 175.140 176.117 -0.107 0.000 1.005 93 I CA -0.086 61.160 61.300 -0.090 0.000 1.113 93 I CB 2.219 40.167 38.000 -0.088 0.000 1.289 93 I HN 0.412 nan 8.210 nan 0.000 0.436 94 S N 4.628 120.299 115.700 -0.049 0.000 2.433 94 S HA 0.639 5.109 4.470 -0.000 0.000 0.310 94 S C -0.532 174.058 174.600 -0.016 0.000 1.097 94 S CA -0.447 57.729 58.200 -0.041 0.000 1.103 94 S CB 0.929 64.121 63.200 -0.012 0.000 0.992 94 S HN 0.697 nan 8.310 nan 0.000 0.469 95 T N 2.827 117.377 114.554 -0.007 0.000 2.812 95 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 95 T C -0.434 174.261 174.700 -0.009 0.000 0.990 95 T CA -0.614 61.501 62.100 0.025 0.000 0.960 95 T CB 1.474 70.425 68.868 0.139 0.000 0.948 95 T HN 0.612 nan 8.240 nan 0.000 0.438 96 E N 2.424 122.595 120.200 -0.049 0.000 2.266 96 E HA 0.478 4.828 4.350 -0.000 0.000 0.277 96 E C 0.228 176.792 176.600 -0.060 0.000 1.018 96 E CA -0.857 55.499 56.400 -0.074 0.000 0.840 96 E CB 0.924 30.527 29.700 -0.160 0.000 1.082 96 E HN 0.527 nan 8.360 nan 0.000 0.395 97 V N 1.637 121.526 119.914 -0.042 0.000 3.003 97 V HA 0.150 4.270 4.120 -0.000 0.000 0.305 97 V C 0.423 176.500 176.094 -0.029 0.000 1.078 97 V CA -0.898 61.385 62.300 -0.029 0.000 1.083 97 V CB 1.297 33.107 31.823 -0.021 0.000 1.039 97 V HN 0.754 nan 8.190 nan 0.000 0.481 98 D N 2.471 122.862 120.400 -0.014 0.000 2.570 98 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 98 D C 1.158 177.467 176.300 0.015 0.000 1.171 98 D CA 0.979 54.980 54.000 0.003 0.000 0.879 98 D CB 1.359 42.167 40.800 0.013 0.000 1.143 98 D HN 0.949 nan 8.370 nan 0.000 0.511 99 A N 5.325 128.170 122.820 0.042 0.000 2.125 99 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 99 A C 2.060 179.677 177.584 0.054 0.000 1.156 99 A CA 0.850 52.929 52.037 0.071 0.000 0.671 99 A CB -0.097 19.012 19.000 0.182 0.000 0.794 99 A HN 0.673 nan 8.150 nan 0.000 0.459 100 R N -0.573 119.963 120.500 0.061 0.000 2.285 100 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 100 R C 0.776 177.117 176.300 0.068 0.000 1.068 100 R CA 0.729 56.874 56.100 0.074 0.000 1.004 100 R CB -0.250 30.091 30.300 0.068 0.000 0.873 100 R HN 0.510 nan 8.270 nan 0.000 0.467 101 L N -0.273 120.969 121.223 0.033 0.000 2.667 101 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 101 L C 1.399 178.255 176.870 -0.023 0.000 1.138 101 L CA -0.056 54.798 54.840 0.024 0.000 0.921 101 L CB 0.332 42.398 42.059 0.012 0.000 1.180 101 L HN 0.026 nan 8.230 nan 0.000 0.487 102 S N -0.109 115.531 115.700 -0.101 0.000 2.420 102 S HA -0.170 4.300 4.470 -0.000 0.000 0.237 102 S C 1.072 175.427 174.600 -0.409 0.000 1.023 102 S CA 1.538 59.559 58.200 -0.298 0.000 0.991 102 S CB -0.257 62.657 63.200 -0.476 0.000 0.792 102 S HN 0.477 nan 8.310 nan 0.000 0.488 103 Y N 0.465 120.787 120.300 0.036 0.000 2.607 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.266 103 Y C 0.203 176.125 175.900 0.036 0.000 1.178 103 Y CA -0.879 57.247 58.100 0.042 0.000 1.226 103 Y CB 0.409 38.897 38.460 0.047 0.000 1.144 103 Y HN 0.036 nan 8.280 nan 0.000 0.528 104 D N -0.476 119.988 120.400 0.106 0.000 2.440 104 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 104 D C 0.720 177.036 176.300 0.027 0.000 1.180 104 D CA 0.050 54.095 54.000 0.075 0.000 0.894 104 D CB 1.458 42.298 40.800 0.067 0.000 1.111 104 D HN 0.055 nan 8.370 nan 0.000 0.544 105 T N 2.249 116.816 114.554 0.021 0.000 2.684 105 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 105 T C 1.519 176.210 174.700 -0.014 0.000 1.036 105 T CA 1.022 63.113 62.100 -0.015 0.000 1.148 105 T CB 0.242 69.096 68.868 -0.023 0.000 0.863 105 T HN 0.390 nan 8.240 nan 0.000 0.436 106 E N 1.239 121.441 120.200 0.002 0.000 2.051 106 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 106 E C 2.548 179.150 176.600 0.002 0.000 0.991 106 E CA 1.244 57.645 56.400 0.001 0.000 0.799 106 E CB -0.658 29.047 29.700 0.010 0.000 0.748 106 E HN 0.510 nan 8.360 nan 0.000 0.449 107 A N 0.821 123.647 122.820 0.010 0.000 1.972 107 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 107 A C 2.486 180.071 177.584 0.002 0.000 1.169 107 A CA 1.689 53.732 52.037 0.011 0.000 0.635 107 A CB -0.404 18.608 19.000 0.020 0.000 0.810 107 A HN 0.167 nan 8.150 nan 0.000 0.446 108 S N -0.322 115.374 115.700 -0.007 0.000 2.383 108 S HA -0.047 4.422 4.470 -0.000 0.000 0.227 108 S C 1.785 176.372 174.600 -0.021 0.000 1.026 108 S CA 1.222 59.410 58.200 -0.019 0.000 0.981 108 S CB -0.407 62.771 63.200 -0.037 0.000 0.818 108 S HN 0.553 nan 8.310 nan 0.000 0.472 109 I N 1.584 122.141 120.570 -0.023 0.000 2.226 109 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 109 I C 2.670 178.780 176.117 -0.012 0.000 1.100 109 I CA 1.112 62.399 61.300 -0.022 0.000 1.374 109 I CB -0.445 37.541 38.000 -0.024 0.000 1.057 109 I HN 0.266 nan 8.210 nan 0.000 0.413 110 A N 0.560 123.376 122.820 -0.005 0.000 1.902 110 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 110 A C 2.264 179.851 177.584 0.004 0.000 1.181 110 A CA 1.937 53.975 52.037 0.002 0.000 0.623 110 A CB -0.441 18.563 19.000 0.006 0.000 0.818 110 A HN 0.222 nan 8.150 nan 0.000 0.443 111 K N 0.157 120.558 120.400 0.003 0.000 2.097 111 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 111 K C 1.992 178.593 176.600 0.003 0.000 1.050 111 K CA 1.531 57.821 56.287 0.004 0.000 0.938 111 K CB -0.575 31.926 32.500 0.002 0.000 0.718 111 K HN 0.332 nan 8.250 nan 0.000 0.442 112 A N 0.876 123.694 122.820 -0.003 0.000 1.902 112 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 112 A C 1.943 179.530 177.584 0.006 0.000 1.181 112 A CA 1.837 53.873 52.037 -0.002 0.000 0.623 112 A CB -0.432 18.558 19.000 -0.016 0.000 0.818 112 A HN 0.339 nan 8.150 nan 0.000 0.443 113 K N -1.023 119.379 120.400 0.003 0.000 2.148 113 K HA -0.142 4.177 4.320 -0.000 0.000 0.204 113 K C 2.292 178.903 176.600 0.018 0.000 1.050 113 K CA 1.347 57.639 56.287 0.008 0.000 0.942 113 K CB -0.105 32.397 32.500 0.004 0.000 0.724 113 K HN 0.331 nan 8.250 nan 0.000 0.446 114 R N 1.670 122.180 120.500 0.017 0.000 2.075 114 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 114 R C 1.900 178.208 176.300 0.012 0.000 1.126 114 R CA 1.321 57.434 56.100 0.021 0.000 0.963 114 R CB -0.613 29.700 30.300 0.022 0.000 0.858 114 R HN 0.126 nan 8.270 nan 0.000 0.435 115 L N -0.110 121.121 121.223 0.014 0.000 2.056 115 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 115 L C 2.189 179.114 176.870 0.092 0.000 1.078 115 L CA 0.758 55.608 54.840 0.016 0.000 0.749 115 L CB -0.466 41.623 42.059 0.050 0.000 0.901 115 L HN 0.186 nan 8.230 nan 0.000 0.433 116 I N 0.430 121.058 120.570 0.097 0.000 2.226 116 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 116 I C 2.591 178.760 176.117 0.087 0.000 1.100 116 I CA 1.416 62.783 61.300 0.111 0.000 1.374 116 I CB -0.843 37.181 38.000 0.038 0.000 1.057 116 I HN 0.251 nan 8.210 nan 0.000 0.413 117 K N 1.564 121.990 120.400 0.044 0.000 2.032 117 K HA -0.133 4.186 4.320 -0.000 0.000 0.209 117 K C 2.081 178.685 176.600 0.006 0.000 1.048 117 K CA 1.488 57.794 56.287 0.031 0.000 0.927 117 K CB -0.501 32.020 32.500 0.035 0.000 0.712 117 K HN 0.261 nan 8.250 nan 0.000 0.441 118 L N -0.566 120.625 121.223 -0.054 0.000 2.083 118 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 118 L C 2.198 178.938 176.870 -0.216 0.000 1.083 118 L CA 1.364 56.086 54.840 -0.196 0.000 0.752 118 L CB -0.569 41.282 42.059 -0.346 0.000 0.899 118 L HN 0.193 nan 8.230 nan 0.000 0.433 119 Y N 0.588 120.824 120.300 -0.107 0.000 2.200 119 Y HA -0.183 4.366 4.550 -0.000 0.000 0.290 119 Y C 2.599 178.453 175.900 -0.077 0.000 1.137 119 Y CA 1.270 59.310 58.100 -0.100 0.000 1.163 119 Y CB -0.418 37.989 38.460 -0.087 0.000 0.988 119 Y HN 0.250 nan 8.280 nan 0.000 0.518 120 N N 0.064 118.826 118.700 0.103 0.000 2.166 120 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 120 N C 1.218 176.743 175.510 0.024 0.000 1.019 120 N CA 1.490 54.570 53.050 0.050 0.000 0.856 120 N CB -0.479 38.030 38.487 0.036 0.000 0.993 120 N HN 0.338 nan 8.380 nan 0.000 0.426 121 D N 0.352 120.756 120.400 0.007 0.000 2.263 121 D HA -0.030 4.609 4.640 -0.000 0.000 0.208 121 D C 1.156 177.447 176.300 -0.015 0.000 0.971 121 D CA 0.571 54.575 54.000 0.006 0.000 0.867 121 D CB -0.059 40.752 40.800 0.017 0.000 0.929 121 D HN 0.260 nan 8.370 nan 0.000 0.492 122 A N -0.645 122.151 122.820 -0.039 0.000 2.275 122 A HA 0.474 4.794 4.320 -0.000 0.000 0.212 122 A C 1.687 179.267 177.584 -0.007 0.000 1.201 122 A CA 0.792 52.802 52.037 -0.045 0.000 0.843 122 A CB 0.041 18.990 19.000 -0.086 0.000 0.873 122 A HN 0.194 nan 8.150 nan 0.000 0.492 123 G N -0.752 108.053 108.800 0.008 0.000 2.157 123 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 123 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 123 G C -0.061 174.847 174.900 0.013 0.000 0.979 123 G CA 0.167 45.272 45.100 0.010 0.000 0.650 123 G HN 0.319 nan 8.290 nan 0.000 0.529 124 I N 2.387 122.978 120.570 0.034 0.000 2.342 124 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 124 I C 1.225 177.338 176.117 -0.006 0.000 1.010 124 I CA -0.629 60.683 61.300 0.020 0.000 1.308 124 I CB 0.916 38.954 38.000 0.062 0.000 1.400 124 I HN 0.380 nan 8.210 nan 0.000 0.488 125 S N 4.827 120.505 115.700 -0.037 0.000 2.632 125 S HA 0.258 4.728 4.470 -0.000 0.000 0.267 125 S C 0.911 175.457 174.600 -0.090 0.000 1.276 125 S CA -0.621 57.551 58.200 -0.048 0.000 0.998 125 S CB 0.915 64.090 63.200 -0.042 0.000 0.953 125 S HN 0.532 nan 8.310 nan 0.000 0.547 126 N N 1.944 120.592 118.700 -0.086 0.000 2.272 126 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 126 N C 1.190 176.600 175.510 -0.166 0.000 1.014 126 N CA 1.428 54.404 53.050 -0.123 0.000 0.870 126 N CB -0.523 37.908 38.487 -0.093 0.000 0.975 126 N HN 0.864 nan 8.380 nan 0.000 0.433 127 D N -0.359 119.959 120.400 -0.137 0.000 2.378 127 D HA -0.107 4.533 4.640 -0.000 0.000 0.227 127 D C 0.895 177.090 176.300 -0.175 0.000 1.012 127 D CA 0.471 54.378 54.000 -0.155 0.000 0.905 127 D CB 0.045 40.788 40.800 -0.095 0.000 0.895 127 D HN 0.139 nan 8.370 nan 0.000 0.532 128 R N -0.029 120.360 120.500 -0.185 0.000 2.397 128 R HA 0.372 4.712 4.340 -0.000 0.000 0.241 128 R C 0.201 176.338 176.300 -0.271 0.000 0.914 128 R CA -0.135 55.851 56.100 -0.190 0.000 1.071 128 R CB 0.954 31.160 30.300 -0.157 0.000 1.116 128 R HN 0.278 nan 8.270 nan 0.000 0.524 129 I N 0.753 121.133 120.570 -0.316 0.000 2.785 129 I HA 0.394 4.564 4.170 -0.000 0.000 0.302 129 I C -0.593 175.341 176.117 -0.304 0.000 1.069 129 I CA -0.888 60.188 61.300 -0.374 0.000 1.045 129 I CB 2.460 40.162 38.000 -0.497 0.000 1.236 129 I HN -0.304 nan 8.210 nan 0.000 0.429 130 L N 5.469 126.546 121.223 -0.244 0.000 2.406 130 L HA 0.494 4.833 4.340 -0.000 0.000 0.272 130 L C -0.925 175.878 176.870 -0.112 0.000 0.980 130 L CA -0.762 53.971 54.840 -0.179 0.000 0.831 130 L CB 2.027 44.012 42.059 -0.124 0.000 1.253 130 L HN 0.358 nan 8.230 nan 0.000 0.406 131 I N 3.351 123.870 120.570 -0.085 0.000 2.371 131 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 131 I C 0.327 176.425 176.117 -0.031 0.000 1.028 131 I CA -0.153 61.120 61.300 -0.046 0.000 1.345 131 I CB 1.302 39.279 38.000 -0.037 0.000 1.407 131 I HN 0.553 nan 8.210 nan 0.000 0.501 132 K N 7.018 127.404 120.400 -0.023 0.000 2.234 132 K HA 0.651 4.970 4.320 -0.000 0.000 0.277 132 K C -1.247 175.341 176.600 -0.020 0.000 1.038 132 K CA -0.418 55.861 56.287 -0.014 0.000 0.888 132 K CB 0.863 33.354 32.500 -0.015 0.000 1.091 132 K HN 0.456 nan 8.250 nan 0.000 0.467 133 L N 2.723 123.936 121.223 -0.017 0.000 2.388 133 L HA 0.539 4.878 4.340 -0.000 0.000 0.264 133 L C -0.342 176.511 176.870 -0.028 0.000 0.998 133 L CA -1.113 53.708 54.840 -0.031 0.000 0.817 133 L CB 1.997 44.024 42.059 -0.053 0.000 1.338 133 L HN 0.647 nan 8.230 nan 0.000 0.414 134 A N 0.742 123.541 122.820 -0.036 0.000 2.462 134 A HA 0.333 4.653 4.320 -0.000 0.000 0.243 134 A C 0.617 178.152 177.584 -0.082 0.000 1.076 134 A CA -0.155 51.854 52.037 -0.047 0.000 0.773 134 A CB 0.194 19.154 19.000 -0.068 0.000 1.010 134 A HN 0.709 nan 8.150 nan 0.000 0.493 135 S N 1.703 117.361 115.700 -0.070 0.000 3.227 135 S HA 0.137 4.607 4.470 -0.000 0.000 0.249 135 S C 0.901 175.485 174.600 -0.026 0.000 1.322 135 S CA 0.351 58.515 58.200 -0.060 0.000 1.253 135 S CB -1.211 61.965 63.200 -0.041 0.000 1.076 135 S HN 0.968 nan 8.310 nan 0.000 0.471 136 T N -1.744 112.772 114.554 -0.065 0.000 2.816 136 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 136 T C 0.977 175.656 174.700 -0.035 0.000 0.993 136 T CA -0.867 61.238 62.100 0.008 0.000 0.994 136 T CB 0.685 69.505 68.868 -0.079 0.000 1.025 136 T HN 0.539 nan 8.240 nan 0.000 0.529 137 W N 0.859 122.043 121.300 -0.193 0.000 2.342 137 W HA -0.190 4.471 4.660 0.000 0.000 0.297 137 W C 1.676 178.058 176.519 -0.228 0.000 1.213 137 W CA 1.516 58.602 57.345 -0.432 0.000 1.251 137 W CB -0.277 28.956 29.460 -0.377 0.000 1.136 137 W HN 0.705 nan 8.180 nan 0.000 0.526 138 Q N -0.084 119.714 119.800 -0.004 0.000 2.119 138 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 138 Q C 2.542 178.440 176.000 -0.171 0.000 0.972 138 Q CA 2.154 57.916 55.803 -0.068 0.000 0.847 138 Q CB -1.255 27.518 28.738 0.059 0.000 0.903 138 Q HN 0.338 nan 8.270 nan 0.000 0.433 139 G N 0.106 108.804 108.800 -0.171 0.000 2.408 139 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 139 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 139 G C 1.398 176.168 174.900 -0.217 0.000 1.150 139 G CA 0.512 45.512 45.100 -0.168 0.000 0.776 139 G HN 0.305 nan 8.290 nan 0.000 0.542 140 I N 0.114 120.494 120.570 -0.317 0.000 2.252 140 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 140 I C 2.920 178.782 176.117 -0.425 0.000 1.102 140 I CA 0.664 61.733 61.300 -0.384 0.000 1.385 140 I CB -0.117 37.560 38.000 -0.539 0.000 1.064 140 I HN 0.011 nan 8.210 nan 0.000 0.414 141 R N 0.899 121.078 120.500 -0.534 0.000 2.115 141 R HA -0.060 4.279 4.340 -0.000 0.000 0.230 141 R C 2.312 178.465 176.300 -0.244 0.000 1.111 141 R CA 1.434 57.273 56.100 -0.435 0.000 0.976 141 R CB -0.726 29.306 30.300 -0.445 0.000 0.870 141 R HN 0.371 nan 8.270 nan 0.000 0.445 142 A N 1.215 123.915 122.820 -0.200 0.000 1.898 142 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 142 A C 2.396 179.911 177.584 -0.115 0.000 1.181 142 A CA 1.630 53.591 52.037 -0.127 0.000 0.620 142 A CB -0.523 18.416 19.000 -0.102 0.000 0.819 142 A HN 0.320 nan 8.150 nan 0.000 0.442 143 A N -0.247 122.494 122.820 -0.132 0.000 1.933 143 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 143 A C 2.012 179.538 177.584 -0.097 0.000 1.175 143 A CA 1.848 53.824 52.037 -0.102 0.000 0.628 143 A CB -0.558 18.380 19.000 -0.103 0.000 0.814 143 A HN 0.691 nan 8.150 nan 0.000 0.444 144 E N -0.796 119.322 120.200 -0.135 0.000 2.085 144 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 144 E C 2.152 178.703 176.600 -0.083 0.000 0.994 144 E CA 1.610 57.940 56.400 -0.118 0.000 0.801 144 E CB -0.121 29.483 29.700 -0.161 0.000 0.743 144 E HN 0.612 nan 8.360 nan 0.000 0.453 145 Q N 0.631 120.381 119.800 -0.085 0.000 2.046 145 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 145 Q C 2.164 178.137 176.000 -0.045 0.000 0.975 145 Q CA 1.492 57.260 55.803 -0.060 0.000 0.836 145 Q CB -0.310 28.392 28.738 -0.059 0.000 0.896 145 Q HN 0.409 nan 8.270 nan 0.000 0.428 146 L N 0.521 121.715 121.223 -0.048 0.000 2.042 146 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 146 L C 2.406 179.258 176.870 -0.030 0.000 1.076 146 L CA 1.427 56.244 54.840 -0.038 0.000 0.749 146 L CB -0.569 41.465 42.059 -0.041 0.000 0.893 146 L HN 0.265 nan 8.230 nan 0.000 0.432 147 E N 0.517 120.701 120.200 -0.027 0.000 2.118 147 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 147 E C 2.128 178.723 176.600 -0.008 0.000 0.992 147 E CA 1.210 57.605 56.400 -0.008 0.000 0.804 147 E CB -0.146 29.556 29.700 0.004 0.000 0.741 147 E HN 0.504 nan 8.360 nan 0.000 0.458 148 K N 0.607 120.997 120.400 -0.017 0.000 2.211 148 K HA -0.099 4.220 4.320 -0.000 0.000 0.203 148 K C 1.483 178.075 176.600 -0.012 0.000 1.050 148 K CA 0.784 57.063 56.287 -0.014 0.000 0.945 148 K CB 0.030 32.518 32.500 -0.019 0.000 0.732 148 K HN 0.140 nan 8.250 nan 0.000 0.451 149 E N -0.300 119.890 120.200 -0.016 0.000 2.403 149 E HA 0.064 4.413 4.350 -0.000 0.000 0.188 149 E C 0.342 176.931 176.600 -0.017 0.000 1.056 149 E CA 0.058 56.449 56.400 -0.016 0.000 0.892 149 E CB 0.625 30.315 29.700 -0.017 0.000 1.049 149 E HN 0.432 nan 8.360 nan 0.000 0.465 150 G N 1.740 110.530 108.800 -0.017 0.000 2.136 150 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 150 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 150 G C 0.113 174.987 174.900 -0.043 0.000 0.989 150 G CA -0.149 44.936 45.100 -0.024 0.000 0.682 150 G HN 0.277 nan 8.290 nan 0.000 0.522 151 I N 1.339 121.883 120.570 -0.043 0.000 2.382 151 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 151 I C -0.316 175.759 176.117 -0.069 0.000 1.007 151 I CA -1.005 60.257 61.300 -0.063 0.000 1.142 151 I CB 1.110 39.082 38.000 -0.047 0.000 1.289 151 I HN -0.025 nan 8.210 nan 0.000 0.453 152 N N 5.374 123.998 118.700 -0.127 0.000 2.530 152 N HA 0.310 5.049 4.740 -0.000 0.000 0.273 152 N C -0.803 174.648 175.510 -0.099 0.000 1.173 152 N CA -0.203 52.762 53.050 -0.142 0.000 0.967 152 N CB 1.588 39.803 38.487 -0.453 0.000 1.109 152 N HN 0.483 nan 8.380 nan 0.000 0.453 153 C N 1.132 120.434 119.300 0.004 0.000 2.529 153 C HA 0.412 4.872 4.460 -0.000 0.000 0.329 153 C C 0.457 175.488 174.990 0.070 0.000 1.194 153 C CA -0.943 58.082 59.018 0.010 0.000 1.779 153 C CB 1.271 29.009 27.740 -0.003 0.000 2.322 153 C HN 0.661 nan 8.230 nan 0.000 0.500 154 N N 2.225 120.949 118.700 0.039 0.000 2.511 154 N HA 0.303 5.043 4.740 -0.000 0.000 0.249 154 N C -1.323 174.210 175.510 0.038 0.000 0.971 154 N CA -0.312 52.776 53.050 0.063 0.000 0.938 154 N CB 0.548 39.064 38.487 0.048 0.000 1.131 154 N HN 0.546 nan 8.380 nan 0.000 0.505 155 L N 2.884 124.128 121.223 0.034 0.000 2.295 155 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 155 L C 1.125 178.001 176.870 0.009 0.000 1.079 155 L CA 0.106 54.948 54.840 0.002 0.000 0.830 155 L CB 0.263 42.311 42.059 -0.019 0.000 1.200 155 L HN 0.525 nan 8.230 nan 0.000 0.438 156 T N 3.304 117.867 114.554 0.014 0.000 2.893 156 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 156 T C 0.973 175.578 174.700 -0.158 0.000 0.991 156 T CA -0.475 61.643 62.100 0.030 0.000 0.950 156 T CB 0.645 69.614 68.868 0.168 0.000 1.223 156 T HN 0.560 nan 8.240 nan 0.000 0.585 157 L N 0.138 121.062 121.223 -0.498 0.000 3.678 157 L HA -0.137 4.202 4.340 -0.000 0.000 0.425 157 L C -0.099 176.364 176.870 -0.678 0.000 1.240 157 L CA -0.037 54.306 54.840 -0.829 0.000 0.876 157 L CB -1.505 40.388 42.059 -0.276 0.000 1.766 157 L HN 0.486 nan 8.230 nan 0.000 0.917 158 L N -0.719 120.085 121.223 -0.698 0.000 2.265 158 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 158 L C 0.641 177.127 176.870 -0.640 0.000 1.058 158 L CA -0.104 54.490 54.840 -0.410 0.000 0.809 158 L CB 0.707 42.648 42.059 -0.196 0.000 1.179 158 L HN 0.057 nan 8.230 nan 0.000 0.429 159 F N 0.768 120.702 119.950 -0.026 0.000 2.581 159 F HA 0.165 4.692 4.527 -0.000 0.000 0.278 159 F C 1.318 177.110 175.800 -0.013 0.000 1.000 159 F CA -0.096 57.886 58.000 -0.031 0.000 1.230 159 F CB -0.001 38.952 39.000 -0.080 0.000 1.008 159 F HN 0.486 nan 8.300 nan 0.000 0.695 160 S N -0.154 115.671 115.700 0.208 0.000 2.654 160 S HA 0.206 4.675 4.470 -0.000 0.000 0.283 160 S C 0.610 175.280 174.600 0.117 0.000 1.180 160 S CA -0.540 57.733 58.200 0.122 0.000 1.021 160 S CB 0.961 64.212 63.200 0.085 0.000 1.018 160 S HN 0.202 nan 8.310 nan 0.000 0.532 161 F N 1.880 121.822 119.950 -0.014 0.000 2.234 161 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 161 F C 2.358 178.152 175.800 -0.011 0.000 1.087 161 F CA 1.337 59.316 58.000 -0.036 0.000 1.340 161 F CB -0.878 38.076 39.000 -0.077 0.000 1.031 161 F HN 0.785 nan 8.300 nan 0.000 0.500 162 A N -0.019 122.807 122.820 0.010 0.000 1.940 162 A HA -0.243 4.076 4.320 -0.000 0.000 0.219 162 A C 2.160 179.824 177.584 0.134 0.000 1.176 162 A CA 1.898 53.935 52.037 -0.000 0.000 0.631 162 A CB -0.792 18.138 19.000 -0.117 0.000 0.814 162 A HN 0.579 nan 8.150 nan 0.000 0.446 163 Q N -0.779 119.122 119.800 0.169 0.000 2.079 163 Q HA -0.077 4.262 4.340 -0.000 0.000 0.200 163 Q C 2.480 178.511 176.000 0.051 0.000 0.974 163 Q CA 1.284 57.251 55.803 0.272 0.000 0.840 163 Q CB -0.385 28.467 28.738 0.190 0.000 0.898 163 Q HN 0.685 nan 8.270 nan 0.000 0.430 164 A N 1.450 124.214 122.820 -0.093 0.000 1.883 164 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 164 A C 2.046 179.548 177.584 -0.138 0.000 1.186 164 A CA 1.725 53.688 52.037 -0.123 0.000 0.624 164 A CB -0.564 18.291 19.000 -0.241 0.000 0.822 164 A HN 0.264 nan 8.150 nan 0.000 0.444 165 R N -0.447 119.804 120.500 -0.416 0.000 2.066 165 R HA -0.061 4.278 4.340 -0.000 0.000 0.232 165 R C 2.296 178.487 176.300 -0.181 0.000 1.131 165 R CA 1.476 57.355 56.100 -0.370 0.000 0.955 165 R CB -0.448 29.562 30.300 -0.482 0.000 0.851 165 R HN 0.409 nan 8.270 nan 0.000 0.432 166 A N 0.401 123.194 122.820 -0.045 0.000 1.933 166 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 166 A C 2.457 179.940 177.584 -0.168 0.000 1.175 166 A CA 1.580 53.592 52.037 -0.042 0.000 0.628 166 A CB -0.901 18.118 19.000 0.032 0.000 0.814 166 A HN 0.601 nan 8.150 nan 0.000 0.444 167 C N -1.206 118.012 119.300 -0.136 0.000 2.453 167 C HA 0.075 4.535 4.460 -0.000 0.000 0.277 167 C C 3.337 178.199 174.990 -0.215 0.000 1.262 167 C CA 0.777 59.712 59.018 -0.138 0.000 1.718 167 C CB -1.285 26.432 27.740 -0.037 0.000 2.031 167 C HN 0.712 nan 8.230 nan 0.000 0.480 168 A N 0.624 123.226 122.820 -0.363 0.000 1.902 168 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 168 A C 1.957 179.157 177.584 -0.640 0.000 1.181 168 A CA 1.712 53.265 52.037 -0.806 0.000 0.623 168 A CB -0.597 17.393 19.000 -1.684 0.000 0.818 168 A HN 0.730 nan 8.150 nan 0.000 0.443 169 E N -0.342 119.597 120.200 -0.435 0.000 2.268 169 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 169 E C 1.866 178.383 176.600 -0.139 0.000 0.995 169 E CA 0.679 56.962 56.400 -0.194 0.000 0.836 169 E CB -0.195 29.449 29.700 -0.094 0.000 0.763 169 E HN 0.621 nan 8.360 nan 0.000 0.491 170 A N 0.508 123.219 122.820 -0.183 0.000 2.218 170 A HA 0.254 4.573 4.320 -0.000 0.000 0.209 170 A C 1.684 179.199 177.584 -0.115 0.000 1.168 170 A CA 0.637 52.577 52.037 -0.162 0.000 0.804 170 A CB -0.268 18.601 19.000 -0.218 0.000 0.834 170 A HN 0.284 nan 8.150 nan 0.000 0.482 171 G N -0.088 108.644 108.800 -0.114 0.000 2.221 171 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.265 171 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.265 171 G C 0.391 175.267 174.900 -0.040 0.000 1.041 171 G CA 0.513 45.574 45.100 -0.066 0.000 0.807 171 G HN 1.744 nan 8.290 nan 0.000 0.502 172 V N -2.880 117.003 119.914 -0.051 0.000 2.963 172 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 172 V C 1.580 177.710 176.094 0.060 0.000 1.077 172 V CA 0.364 62.669 62.300 0.009 0.000 1.124 172 V CB 0.934 32.753 31.823 -0.006 0.000 0.987 172 V HN 0.430 nan 8.190 nan 0.000 0.487 173 F N 3.218 123.158 119.950 -0.016 0.000 2.134 173 F HA 0.217 4.744 4.527 -0.000 0.000 0.299 173 F C 0.643 176.459 175.800 0.026 0.000 1.097 173 F CA 1.938 59.940 58.000 0.002 0.000 1.264 173 F CB 0.264 39.259 39.000 -0.008 0.000 1.001 173 F HN 0.594 nan 8.300 nan 0.000 0.479 174 L N 0.360 121.702 121.223 0.198 0.000 2.582 174 L HA 0.435 4.775 4.340 -0.000 0.000 0.257 174 L C -1.445 175.488 176.870 0.104 0.000 0.974 174 L CA -1.058 53.861 54.840 0.131 0.000 0.851 174 L CB 2.100 44.312 42.059 0.255 0.000 1.424 174 L HN 0.047 nan 8.230 nan 0.000 0.412 175 I N 1.171 121.786 120.570 0.075 0.000 2.646 175 I HA 0.890 5.060 4.170 -0.000 0.000 0.299 175 I C -0.566 175.570 176.117 0.031 0.000 1.036 175 I CA -0.696 60.628 61.300 0.041 0.000 1.074 175 I CB 2.209 40.216 38.000 0.012 0.000 1.258 175 I HN 0.637 nan 8.210 nan 0.000 0.430 176 A N 5.682 128.526 122.820 0.040 0.000 2.842 176 A HA 0.615 4.935 4.320 -0.000 0.000 0.339 176 A C -2.691 174.948 177.584 0.092 0.000 1.177 176 A CA -1.461 50.616 52.037 0.066 0.000 0.797 176 A CB -0.126 18.943 19.000 0.115 0.000 1.094 176 A HN 0.584 nan 8.150 nan 0.000 0.474 177 P HA 0.240 nan 4.420 nan 0.000 0.271 177 P C -0.658 176.670 177.300 0.047 0.000 1.216 177 P CA 0.143 63.226 63.100 -0.028 0.000 0.771 177 P CB 0.562 32.221 31.700 -0.067 0.000 0.864 178 F N 1.996 121.705 119.950 -0.402 0.000 2.389 178 F HA 0.078 4.605 4.527 -0.000 0.000 0.337 178 F C 1.666 177.325 175.800 -0.236 0.000 1.112 178 F CA -0.354 57.442 58.000 -0.341 0.000 1.192 178 F CB 0.474 39.260 39.000 -0.357 0.000 1.185 178 F HN 0.085 nan 8.300 nan 0.000 0.552 179 V N 1.298 121.098 119.914 -0.189 0.000 2.854 179 V HA 0.101 4.221 4.120 -0.000 0.000 0.236 179 V C 2.069 178.135 176.094 -0.047 0.000 1.157 179 V CA 1.248 63.467 62.300 -0.135 0.000 1.187 179 V CB -0.546 31.123 31.823 -0.256 0.000 0.949 179 V HN 0.919 nan 8.190 nan 0.000 0.488 180 G N 0.553 109.274 108.800 -0.130 0.000 2.440 180 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 180 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 180 G C 1.638 176.600 174.900 0.104 0.000 1.154 180 G CA 0.757 45.851 45.100 -0.011 0.000 0.767 180 G HN 0.405 nan 8.290 nan 0.000 0.552 181 R N -0.229 120.398 120.500 0.211 0.000 2.148 181 R HA 0.125 4.465 4.340 -0.000 0.000 0.227 181 R C 2.467 178.949 176.300 0.303 0.000 1.103 181 R CA 0.621 56.903 56.100 0.304 0.000 0.983 181 R CB -0.278 30.329 30.300 0.511 0.000 0.874 181 R HN 0.405 nan 8.270 nan 0.000 0.451 182 I N 0.569 121.332 120.570 0.321 0.000 2.286 182 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 182 I C 2.290 178.593 176.117 0.310 0.000 1.104 182 I CA 0.683 62.170 61.300 0.312 0.000 1.397 182 I CB -0.185 37.967 38.000 0.252 0.000 1.072 182 I HN 0.123 nan 8.210 nan 0.000 0.417 183 L N 1.039 122.352 121.223 0.150 0.000 2.046 183 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 183 L C 1.963 178.916 176.870 0.139 0.000 1.077 183 L CA 2.022 56.890 54.840 0.046 0.000 0.747 183 L CB -0.817 41.231 42.059 -0.018 0.000 0.896 183 L HN 0.162 nan 8.230 nan 0.000 0.432 184 D N -1.092 119.400 120.400 0.153 0.000 2.133 184 D HA -0.285 4.355 4.640 -0.000 0.000 0.195 184 D C 1.796 178.179 176.300 0.138 0.000 0.997 184 D CA 1.723 55.800 54.000 0.129 0.000 0.840 184 D CB -0.519 40.351 40.800 0.117 0.000 0.947 184 D HN 0.602 nan 8.370 nan 0.000 0.452 185 W N 0.391 121.699 121.300 0.014 0.000 2.358 185 W HA -0.230 4.430 4.660 -0.001 0.000 0.303 185 W C 2.072 178.529 176.519 -0.104 0.000 1.208 185 W CA 1.252 58.550 57.345 -0.078 0.000 1.274 185 W CB -0.514 28.854 29.460 -0.153 0.000 1.138 185 W HN -0.026 nan 8.180 nan 0.000 0.515 186 Y N 0.475 120.920 120.300 0.241 0.000 2.293 186 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 186 Y C 2.402 178.329 175.900 0.045 0.000 1.137 186 Y CA 1.899 60.082 58.100 0.139 0.000 1.202 186 Y CB -0.619 37.908 38.460 0.112 0.000 0.990 186 Y HN -0.123 nan 8.280 nan 0.000 0.537 187 K N -0.585 119.924 120.400 0.180 0.000 2.148 187 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 187 K C 2.122 178.717 176.600 -0.007 0.000 1.050 187 K CA 1.065 57.439 56.287 0.145 0.000 0.942 187 K CB -0.164 32.412 32.500 0.128 0.000 0.724 187 K HN 0.252 nan 8.250 nan 0.000 0.446 188 A N 0.765 123.507 122.820 -0.129 0.000 2.147 188 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 188 A C 1.175 178.545 177.584 -0.357 0.000 1.160 188 A CA 0.601 52.509 52.037 -0.216 0.000 0.781 188 A CB 0.170 19.036 19.000 -0.223 0.000 0.842 188 A HN 0.183 nan 8.150 nan 0.000 0.475 189 N N -0.721 117.646 118.700 -0.556 0.000 2.200 189 N HA 0.101 4.841 4.740 -0.000 0.000 0.224 189 N C -0.606 174.655 175.510 -0.416 0.000 1.179 189 N CA 0.273 52.920 53.050 -0.672 0.000 0.877 189 N CB 1.149 38.771 38.487 -1.442 0.000 1.072 189 N HN 0.214 nan 8.380 nan 0.000 0.519 190 T N -0.007 114.422 114.554 -0.207 0.000 2.896 190 T HA 0.128 4.477 4.350 -0.000 0.000 0.297 190 T C 0.201 174.898 174.700 -0.006 0.000 1.108 190 T CA -0.511 61.566 62.100 -0.039 0.000 1.004 190 T CB 1.823 70.778 68.868 0.145 0.000 1.159 190 T HN 0.124 nan 8.240 nan 0.000 0.499 191 D N 1.044 121.447 120.400 0.005 0.000 2.183 191 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 191 D C 0.775 177.070 176.300 -0.008 0.000 0.969 191 D CA 0.819 54.813 54.000 -0.009 0.000 0.842 191 D CB 0.091 40.882 40.800 -0.014 0.000 0.957 191 D HN 0.292 nan 8.370 nan 0.000 0.484 192 K N 0.729 121.126 120.400 -0.004 0.000 2.363 192 K HA 0.029 4.349 4.320 -0.000 0.000 0.289 192 K C 0.225 176.813 176.600 -0.020 0.000 1.063 192 K CA -0.245 55.981 56.287 -0.102 0.000 0.967 192 K CB 0.463 32.806 32.500 -0.261 0.000 0.987 192 K HN -0.129 nan 8.250 nan 0.000 0.473 193 K N 2.818 123.203 120.400 -0.024 0.000 2.354 193 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 193 K C -0.295 176.373 176.600 0.112 0.000 1.038 193 K CA 0.550 56.888 56.287 0.086 0.000 1.052 193 K CB 0.669 33.196 32.500 0.044 0.000 0.861 193 K HN 0.614 nan 8.250 nan 0.000 0.535 194 E N 0.244 120.411 120.200 -0.054 0.000 2.210 194 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 194 E C -1.356 175.130 176.600 -0.189 0.000 0.883 194 E CA -0.686 55.711 56.400 -0.005 0.000 0.761 194 E CB 1.589 31.275 29.700 -0.023 0.000 1.156 194 E HN -0.108 nan 8.360 nan 0.000 0.412 195 Y N 0.264 120.577 120.300 0.022 0.000 2.477 195 Y HA 0.506 5.056 4.550 -0.001 0.000 0.347 195 Y C 0.129 176.036 175.900 0.010 0.000 0.981 195 Y CA -1.031 57.077 58.100 0.013 0.000 1.033 195 Y CB 1.864 40.329 38.460 0.008 0.000 1.245 195 Y HN 0.581 nan 8.280 nan 0.000 0.455 196 A N 4.086 126.984 122.820 0.129 0.000 2.371 196 A HA 0.397 4.717 4.320 -0.000 0.000 0.257 196 A C -1.782 175.858 177.584 0.093 0.000 1.089 196 A CA -1.318 50.767 52.037 0.080 0.000 0.794 196 A CB 0.180 19.206 19.000 0.043 0.000 1.029 196 A HN 0.649 nan 8.150 nan 0.000 0.488 197 P HA -0.287 nan 4.420 nan 0.000 0.217 197 P C 1.568 178.893 177.300 0.041 0.000 1.162 197 P CA 2.831 65.960 63.100 0.049 0.000 0.901 197 P CB 0.124 31.840 31.700 0.027 0.000 0.793 198 A N -0.078 122.762 122.820 0.033 0.000 2.070 198 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 198 A C 1.883 179.488 177.584 0.035 0.000 1.159 198 A CA 1.615 53.666 52.037 0.025 0.000 0.656 198 A CB -1.028 17.982 19.000 0.017 0.000 0.800 198 A HN 0.457 nan 8.150 nan 0.000 0.453 199 E N -0.547 119.691 120.200 0.064 0.000 2.498 199 E HA 0.043 4.393 4.350 -0.000 0.000 0.203 199 E C -0.275 176.389 176.600 0.107 0.000 1.013 199 E CA -0.373 56.080 56.400 0.089 0.000 0.927 199 E CB -0.178 29.590 29.700 0.114 0.000 1.012 199 E HN 0.358 nan 8.360 nan 0.000 0.482 200 D N 2.629 123.064 120.400 0.059 0.000 2.472 200 D HA -0.004 4.635 4.640 -0.000 0.000 0.248 200 D C -1.446 174.756 176.300 -0.163 0.000 1.174 200 D CA -1.712 52.246 54.000 -0.069 0.000 0.883 200 D CB 1.529 42.319 40.800 -0.017 0.000 1.149 200 D HN -0.058 nan 8.370 nan 0.000 0.488 201 P HA -0.104 nan 4.420 nan 0.000 0.216 201 P C 1.258 178.452 177.300 -0.176 0.000 1.150 201 P CA 1.400 64.267 63.100 -0.387 0.000 0.843 201 P CB 0.140 31.323 31.700 -0.863 0.000 0.787 202 G N -0.612 108.118 108.800 -0.117 0.000 2.402 202 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.216 202 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.216 202 G C 1.616 176.514 174.900 -0.004 0.000 1.162 202 G CA 0.544 45.631 45.100 -0.022 0.000 0.777 202 G HN 0.160 nan 8.290 nan 0.000 0.539 203 V N 0.531 120.442 119.914 -0.003 0.000 2.358 203 V HA -0.153 3.966 4.120 -0.000 0.000 0.246 203 V C 3.027 179.127 176.094 0.011 0.000 1.047 203 V CA 1.396 63.709 62.300 0.023 0.000 1.035 203 V CB -0.280 31.558 31.823 0.025 0.000 0.658 203 V HN 0.240 nan 8.190 nan 0.000 0.452 204 V N -0.276 119.632 119.914 -0.010 0.000 2.343 204 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 204 V C 2.683 178.788 176.094 0.018 0.000 1.051 204 V CA 2.391 64.689 62.300 -0.002 0.000 1.036 204 V CB -0.727 31.079 31.823 -0.028 0.000 0.654 204 V HN 0.636 nan 8.190 nan 0.000 0.451 205 S N -0.293 115.415 115.700 0.013 0.000 2.356 205 S HA -0.177 4.292 4.470 -0.000 0.000 0.223 205 S C 1.986 176.625 174.600 0.064 0.000 1.032 205 S CA 2.054 60.281 58.200 0.045 0.000 1.005 205 S CB -0.240 62.988 63.200 0.047 0.000 0.867 205 S HN 0.324 nan 8.310 nan 0.000 0.449 206 V N 1.543 121.484 119.914 0.046 0.000 2.427 206 V HA -0.101 4.018 4.120 -0.000 0.000 0.248 206 V C 2.695 178.840 176.094 0.086 0.000 1.051 206 V CA 2.055 64.384 62.300 0.048 0.000 1.048 206 V CB -1.020 30.826 31.823 0.038 0.000 0.666 206 V HN 0.499 nan 8.190 nan 0.000 0.456 207 S N -0.221 115.523 115.700 0.073 0.000 2.368 207 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 207 S C 1.905 176.609 174.600 0.173 0.000 1.030 207 S CA 1.701 59.958 58.200 0.096 0.000 0.999 207 S CB -0.296 62.936 63.200 0.053 0.000 0.844 207 S HN 0.716 nan 8.310 nan 0.000 0.459 208 E N 0.678 120.964 120.200 0.143 0.000 2.106 208 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 208 E C 1.984 178.750 176.600 0.277 0.000 0.984 208 E CA 0.922 57.426 56.400 0.173 0.000 0.806 208 E CB -0.279 29.482 29.700 0.101 0.000 0.750 208 E HN 0.486 nan 8.360 nan 0.000 0.458 209 I N 0.349 121.062 120.570 0.239 0.000 2.252 209 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 209 I C 2.429 178.639 176.117 0.155 0.000 1.102 209 I CA 1.033 62.452 61.300 0.199 0.000 1.385 209 I CB -0.271 37.714 38.000 -0.025 0.000 1.064 209 I HN 0.112 nan 8.210 nan 0.000 0.414 210 Y N 1.828 122.139 120.300 0.018 0.000 2.128 210 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 210 Y C 2.753 178.734 175.900 0.135 0.000 1.154 210 Y CA 1.738 59.861 58.100 0.039 0.000 1.149 210 Y CB -0.180 38.304 38.460 0.041 0.000 0.976 210 Y HN 0.150 nan 8.280 nan 0.000 0.505 211 Q N -0.743 119.230 119.800 0.288 0.000 2.030 211 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 211 Q C 2.201 178.249 176.000 0.080 0.000 0.986 211 Q CA 2.173 58.067 55.803 0.151 0.000 0.843 211 Q CB -1.266 27.603 28.738 0.218 0.000 0.904 211 Q HN 0.718 nan 8.270 nan 0.000 0.420 212 Y N 0.268 120.694 120.300 0.210 0.000 2.165 212 Y HA -0.305 4.244 4.550 -0.000 0.000 0.286 212 Y C 2.012 178.188 175.900 0.460 0.000 1.155 212 Y CA 1.530 59.861 58.100 0.385 0.000 1.164 212 Y CB -0.315 38.487 38.460 0.571 0.000 0.978 212 Y HN 0.068 nan 8.280 nan 0.000 0.513 213 Y N 0.508 120.918 120.300 0.184 0.000 2.163 213 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 213 Y C 2.332 178.175 175.900 -0.094 0.000 1.136 213 Y CA 1.583 59.759 58.100 0.126 0.000 1.147 213 Y CB -0.538 37.952 38.460 0.049 0.000 0.987 213 Y HN 0.010 nan 8.280 nan 0.000 0.509 214 K N 0.204 120.506 120.400 -0.162 0.000 2.103 214 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 214 K C 1.987 178.256 176.600 -0.551 0.000 1.052 214 K CA 1.164 57.255 56.287 -0.327 0.000 0.945 214 K CB -0.537 31.724 32.500 -0.397 0.000 0.722 214 K HN 0.453 nan 8.250 nan 0.000 0.443 215 E N 0.404 120.081 120.200 -0.872 0.000 2.160 215 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 215 E C 0.565 176.699 176.600 -0.777 0.000 0.991 215 E CA 1.142 56.901 56.400 -1.069 0.000 0.810 215 E CB 0.051 29.225 29.700 -0.877 0.000 0.742 215 E HN 0.466 nan 8.360 nan 0.000 0.466 216 H N -1.954 116.826 119.070 -0.483 0.000 2.542 216 H HA 0.298 4.854 4.556 -0.000 0.000 0.283 216 H C 0.767 175.724 175.328 -0.617 0.000 1.059 216 H CA 0.424 56.136 56.048 -0.560 0.000 1.162 216 H CB 1.286 30.588 29.762 -0.768 0.000 1.539 216 H HN 0.275 nan 8.280 nan 0.000 0.543 217 G N 0.323 108.920 108.800 -0.337 0.000 2.179 217 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 217 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 217 G C -0.429 174.318 174.900 -0.256 0.000 1.010 217 G CA -0.145 44.803 45.100 -0.254 0.000 0.736 217 G HN 0.331 nan 8.290 nan 0.000 0.513 218 Y N 0.467 120.665 120.300 -0.169 0.000 2.511 218 Y HA 0.304 4.854 4.550 -0.001 0.000 0.332 218 Y C 1.687 177.494 175.900 -0.155 0.000 1.177 218 Y CA 0.266 58.232 58.100 -0.223 0.000 1.422 218 Y CB 0.616 38.802 38.460 -0.457 0.000 1.271 218 Y HN 0.317 nan 8.280 nan 0.000 0.550 219 E N 0.709 120.930 120.200 0.034 0.000 2.478 219 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 219 E C -0.010 176.547 176.600 -0.072 0.000 1.045 219 E CA 0.177 56.559 56.400 -0.031 0.000 0.868 219 E CB 0.137 29.805 29.700 -0.054 0.000 0.885 219 E HN 0.609 nan 8.360 nan 0.000 0.505 220 T N 1.926 116.460 114.554 -0.033 0.000 2.871 220 T HA 0.027 4.377 4.350 -0.000 0.000 0.296 220 T C 0.303 175.031 174.700 0.046 0.000 0.998 220 T CA -0.059 62.028 62.100 -0.022 0.000 1.162 220 T CB 1.113 70.026 68.868 0.075 0.000 0.947 220 T HN -0.169 nan 8.240 nan 0.000 0.536 221 V N 4.894 124.745 119.914 -0.104 0.000 2.637 221 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 221 V C 0.477 176.598 176.094 0.046 0.000 1.046 221 V CA -0.347 61.926 62.300 -0.044 0.000 1.066 221 V CB 1.033 32.788 31.823 -0.113 0.000 0.968 221 V HN 0.648 nan 8.190 nan 0.000 0.483 222 V N 6.904 126.859 119.914 0.068 0.000 2.350 222 V HA 0.438 4.557 4.120 -0.000 0.000 0.276 222 V C -0.022 176.115 176.094 0.072 0.000 1.028 222 V CA -0.279 62.041 62.300 0.033 0.000 0.860 222 V CB 1.270 33.115 31.823 0.037 0.000 0.990 222 V HN 0.901 nan 8.190 nan 0.000 0.453 223 M N 4.901 124.532 119.600 0.052 0.000 2.053 223 M HA 0.624 5.104 4.480 -0.000 0.000 0.297 223 M C 0.346 176.680 176.300 0.056 0.000 0.921 223 M CA -0.351 54.991 55.300 0.071 0.000 0.918 223 M CB 1.076 33.721 32.600 0.076 0.000 1.499 223 M HN 0.753 nan 8.290 nan 0.000 0.422 224 G N 3.290 112.149 108.800 0.097 0.000 2.441 224 G HA2 0.579 4.538 3.960 -0.000 0.000 0.243 224 G HA3 0.579 4.538 3.960 -0.000 0.000 0.243 224 G C -0.767 174.134 174.900 0.002 0.000 1.281 224 G CA -0.096 45.055 45.100 0.085 0.000 0.854 224 G HN 0.899 nan 8.290 nan 0.000 0.560 225 A N 1.193 123.786 122.820 -0.379 0.000 2.566 225 A HA 0.852 5.172 4.320 -0.000 0.000 0.292 225 A C 0.347 177.249 177.584 -1.136 0.000 1.112 225 A CA 0.144 51.812 52.037 -0.615 0.000 0.707 225 A CB 1.219 19.911 19.000 -0.512 0.000 1.302 225 A HN 2.453 nan 8.150 nan 0.000 0.409 226 S N -1.023 114.108 115.700 -0.948 0.000 3.471 226 S HA -0.082 4.388 4.470 -0.000 0.000 0.577 226 S C -0.876 173.230 174.600 -0.825 0.000 0.626 226 S CA 0.544 58.292 58.200 -0.754 0.000 1.399 226 S CB -1.545 61.163 63.200 -0.819 0.000 0.984 226 S HN 1.289 nan 8.310 nan 0.000 0.905 227 F N 4.529 124.420 119.950 -0.100 0.000 2.546 227 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 227 F C 1.408 177.191 175.800 -0.027 0.000 1.076 227 F CA -1.097 56.870 58.000 -0.056 0.000 0.928 227 F CB 1.327 40.290 39.000 -0.061 0.000 1.189 227 F HN 0.337 nan 8.300 nan 0.000 0.465 228 R N 0.893 121.498 120.500 0.175 0.000 2.307 228 R HA 0.225 4.565 4.340 -0.000 0.000 0.200 228 R C -0.721 175.636 176.300 0.096 0.000 0.893 228 R CA 0.125 56.289 56.100 0.107 0.000 1.042 228 R CB -0.282 30.068 30.300 0.083 0.000 1.059 228 R HN 0.883 nan 8.270 nan 0.000 0.530 229 N N -1.559 117.207 118.700 0.110 0.000 2.961 229 N HA 0.068 4.808 4.740 -0.000 0.000 0.245 229 N C 0.604 176.125 175.510 0.019 0.000 1.404 229 N CA -0.683 52.401 53.050 0.057 0.000 0.880 229 N CB 0.349 38.867 38.487 0.051 0.000 1.461 229 N HN -0.115 nan 8.380 nan 0.000 0.510 230 I N -3.273 117.283 120.570 -0.024 0.000 2.614 230 I HA 0.138 4.308 4.170 -0.000 0.000 0.258 230 I C 1.630 177.705 176.117 -0.070 0.000 1.189 230 I CA 1.257 62.510 61.300 -0.079 0.000 1.462 230 I CB -0.630 37.328 38.000 -0.070 0.000 1.092 230 I HN 0.673 nan 8.210 nan 0.000 0.442 231 G N 1.492 110.279 108.800 -0.022 0.000 2.442 231 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 231 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 231 G C 1.501 176.396 174.900 -0.009 0.000 1.141 231 G CA 0.882 45.976 45.100 -0.010 0.000 0.763 231 G HN 0.568 nan 8.290 nan 0.000 0.554 232 E N -0.009 120.205 120.200 0.022 0.000 2.072 232 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 232 E C 2.500 179.080 176.600 -0.032 0.000 0.985 232 E CA 0.545 56.990 56.400 0.076 0.000 0.801 232 E CB -0.124 29.729 29.700 0.255 0.000 0.750 232 E HN 0.495 nan 8.360 nan 0.000 0.452 233 I N 1.079 121.500 120.570 -0.250 0.000 2.142 233 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 233 I C 2.357 178.340 176.117 -0.224 0.000 1.078 233 I CA 1.079 62.100 61.300 -0.465 0.000 1.343 233 I CB -0.265 37.391 38.000 -0.574 0.000 1.046 233 I HN 0.108 nan 8.210 nan 0.000 0.405 234 L N 0.197 121.334 121.223 -0.144 0.000 2.083 234 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 234 L C 2.413 179.238 176.870 -0.075 0.000 1.083 234 L CA 1.127 55.914 54.840 -0.088 0.000 0.752 234 L CB -0.563 41.460 42.059 -0.059 0.000 0.899 234 L HN 0.217 nan 8.230 nan 0.000 0.433 235 E N 0.377 120.540 120.200 -0.061 0.000 2.409 235 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 235 E C 1.603 178.164 176.600 -0.064 0.000 1.024 235 E CA 0.782 57.154 56.400 -0.047 0.000 0.861 235 E CB 0.051 29.741 29.700 -0.016 0.000 0.788 235 E HN 0.431 nan 8.360 nan 0.000 0.521 236 L N -0.274 120.905 121.223 -0.074 0.000 2.857 236 L HA 0.418 4.758 4.340 -0.000 0.000 0.249 236 L C 0.360 177.157 176.870 -0.121 0.000 1.172 236 L CA -0.410 54.377 54.840 -0.089 0.000 0.980 236 L CB 0.215 42.263 42.059 -0.019 0.000 1.299 236 L HN -0.023 nan 8.230 nan 0.000 0.535 237 A N 0.388 123.140 122.820 -0.113 0.000 2.548 237 A HA 0.396 4.715 4.320 -0.000 0.000 0.247 237 A C 1.344 178.839 177.584 -0.149 0.000 1.067 237 A CA 1.078 53.066 52.037 -0.083 0.000 0.757 237 A CB -0.207 18.756 19.000 -0.062 0.000 0.996 237 A HN 0.623 nan 8.150 nan 0.000 0.504 238 G N 0.675 109.435 108.800 -0.067 0.000 2.284 238 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 238 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 238 G C 0.642 175.472 174.900 -0.116 0.000 0.998 238 G CA 0.035 45.082 45.100 -0.089 0.000 0.651 238 G HN 1.423 nan 8.290 nan 0.000 0.489 239 C N 1.927 121.130 119.300 -0.161 0.000 2.679 239 C HA 0.410 4.870 4.460 -0.000 0.000 0.417 239 C C 2.104 177.148 174.990 0.089 0.000 1.302 239 C CA 0.668 59.625 59.018 -0.102 0.000 1.973 239 C CB -0.065 27.646 27.740 -0.050 0.000 2.715 239 C HN 0.523 nan 8.230 nan 0.000 0.628 240 D N 1.894 122.419 120.400 0.208 0.000 2.126 240 D HA -0.098 4.542 4.640 -0.000 0.000 0.190 240 D C 0.921 177.287 176.300 0.109 0.000 1.001 240 D CA 1.687 55.787 54.000 0.166 0.000 0.841 240 D CB 0.047 40.938 40.800 0.152 0.000 0.949 240 D HN 0.665 nan 8.370 nan 0.000 0.446 241 R N -1.250 119.309 120.500 0.099 0.000 2.799 241 R HA 0.708 5.048 4.340 -0.000 0.000 0.270 241 R C -0.968 175.382 176.300 0.084 0.000 1.010 241 R CA -0.736 55.413 56.100 0.082 0.000 0.916 241 R CB 2.048 32.399 30.300 0.085 0.000 1.228 241 R HN -0.093 nan 8.270 nan 0.000 0.469 242 L N 0.501 121.770 121.223 0.076 0.000 2.505 242 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 242 L C -0.762 176.173 176.870 0.107 0.000 0.954 242 L CA -0.636 54.274 54.840 0.115 0.000 0.852 242 L CB 2.559 44.633 42.059 0.025 0.000 1.282 242 L HN 0.574 nan 8.230 nan 0.000 0.403 243 T N 4.479 119.129 114.554 0.161 0.000 2.749 243 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 243 T C -0.545 174.257 174.700 0.170 0.000 0.970 243 T CA -0.132 62.032 62.100 0.106 0.000 0.980 243 T CB 0.121 69.022 68.868 0.054 0.000 0.924 243 T HN 0.338 nan 8.240 nan 0.000 0.456 244 I N 3.872 124.492 120.570 0.084 0.000 2.509 244 I HA 0.587 4.757 4.170 -0.000 0.000 0.293 244 I C 0.569 176.695 176.117 0.015 0.000 1.020 244 I CA -1.363 59.980 61.300 0.070 0.000 1.088 244 I CB 1.906 39.862 38.000 -0.074 0.000 1.267 244 I HN 0.677 nan 8.210 nan 0.000 0.430 245 A N 6.546 129.386 122.820 0.034 0.000 2.445 245 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 245 A C -1.775 175.784 177.584 -0.042 0.000 1.075 245 A CA -0.896 51.147 52.037 0.011 0.000 0.777 245 A CB -0.223 18.795 19.000 0.029 0.000 1.013 245 A HN 0.597 nan 8.150 nan 0.000 0.493 246 P HA -0.225 nan 4.420 nan 0.000 0.216 246 P C 1.653 178.919 177.300 -0.056 0.000 1.150 246 P CA 2.436 65.521 63.100 -0.024 0.000 0.843 246 P CB 0.115 31.876 31.700 0.100 0.000 0.787 247 A N -0.836 121.977 122.820 -0.013 0.000 1.908 247 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 247 A C 2.166 179.724 177.584 -0.045 0.000 1.181 247 A CA 1.563 53.595 52.037 -0.007 0.000 0.627 247 A CB -1.598 17.409 19.000 0.011 0.000 0.818 247 A HN 0.148 nan 8.150 nan 0.000 0.445 248 L N -1.308 119.875 121.223 -0.068 0.000 2.240 248 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 248 L C 2.318 179.083 176.870 -0.175 0.000 1.106 248 L CA 0.121 54.906 54.840 -0.092 0.000 0.793 248 L CB -0.365 41.653 42.059 -0.067 0.000 0.927 248 L HN 0.263 nan 8.230 nan 0.000 0.446 249 L N 0.441 121.490 121.223 -0.289 0.000 2.046 249 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 249 L C 2.554 179.150 176.870 -0.457 0.000 1.077 249 L CA 1.708 56.232 54.840 -0.527 0.000 0.747 249 L CB -0.814 40.631 42.059 -1.024 0.000 0.896 249 L HN 0.200 nan 8.230 nan 0.000 0.432 250 K N -0.363 119.869 120.400 -0.279 0.000 2.026 250 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 250 K C 1.945 178.538 176.600 -0.011 0.000 1.048 250 K CA 1.676 57.961 56.287 -0.004 0.000 0.929 250 K CB -0.050 32.497 32.500 0.079 0.000 0.713 250 K HN 0.357 nan 8.250 nan 0.000 0.439 251 E N 0.558 120.732 120.200 -0.042 0.000 2.085 251 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 251 E C 2.112 178.689 176.600 -0.038 0.000 0.994 251 E CA 1.327 57.709 56.400 -0.030 0.000 0.801 251 E CB -0.076 29.603 29.700 -0.036 0.000 0.743 251 E HN 0.320 nan 8.360 nan 0.000 0.453 252 L N 0.234 121.414 121.223 -0.072 0.000 2.056 252 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 252 L C 2.495 179.347 176.870 -0.031 0.000 1.078 252 L CA 0.969 55.769 54.840 -0.066 0.000 0.749 252 L CB -0.361 41.634 42.059 -0.107 0.000 0.901 252 L HN 0.133 nan 8.230 nan 0.000 0.433 253 A N -0.533 122.281 122.820 -0.010 0.000 2.119 253 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 253 A C 1.913 179.520 177.584 0.037 0.000 1.153 253 A CA 1.088 53.150 52.037 0.042 0.000 0.692 253 A CB -0.257 18.823 19.000 0.135 0.000 0.799 253 A HN 0.479 nan 8.150 nan 0.000 0.458 254 E N 0.274 120.489 120.200 0.025 0.000 2.481 254 E HA 0.059 4.409 4.350 -0.000 0.000 0.198 254 E C -0.006 176.600 176.600 0.010 0.000 1.027 254 E CA 0.272 56.685 56.400 0.021 0.000 0.900 254 E CB 0.293 30.008 29.700 0.024 0.000 0.993 254 E HN 0.601 nan 8.360 nan 0.000 0.482 255 S N 0.943 116.644 115.700 0.002 0.000 2.451 255 S HA 0.338 4.808 4.470 -0.000 0.000 0.301 255 S C -0.074 174.526 174.600 -0.001 0.000 1.116 255 S CA -0.955 57.244 58.200 -0.001 0.000 1.093 255 S CB 2.166 65.361 63.200 -0.008 0.000 1.017 255 S HN -0.112 nan 8.310 nan 0.000 0.482 256 E N 1.077 121.277 120.200 0.001 0.000 2.283 256 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 256 E C 0.360 176.961 176.600 0.002 0.000 1.045 256 E CA 0.026 56.427 56.400 0.001 0.000 0.884 256 E CB 1.338 31.039 29.700 0.002 0.000 1.106 256 E HN 1.276 nan 8.360 nan 0.000 0.408 257 G N 0.281 109.082 108.800 0.003 0.000 3.438 257 G HA2 0.184 4.144 3.960 -0.000 0.000 0.684 257 G HA3 0.184 4.144 3.960 -0.000 0.000 0.684 257 G C -0.210 174.697 174.900 0.011 0.000 1.192 257 G CA -0.459 44.645 45.100 0.006 0.000 1.013 257 G HN 0.604 nan 8.290 nan 0.000 0.530 258 A N 2.233 125.063 122.820 0.016 0.000 2.448 258 A HA 0.778 5.098 4.320 -0.000 0.000 0.239 258 A C 1.069 178.683 177.584 0.051 0.000 1.080 258 A CA 0.583 52.637 52.037 0.029 0.000 0.779 258 A CB 0.224 19.243 19.000 0.031 0.000 1.026 258 A HN 2.162 nan 8.150 nan 0.000 0.499 259 I N -1.978 118.649 120.570 0.095 0.000 3.023 259 I HA 0.757 4.926 4.170 -0.000 0.000 0.312 259 I C -0.235 175.980 176.117 0.164 0.000 1.056 259 I CA -1.003 60.359 61.300 0.103 0.000 1.033 259 I CB 2.082 40.138 38.000 0.093 0.000 1.233 259 I HN 0.814 nan 8.210 nan 0.000 0.462 260 E N 2.241 122.463 120.200 0.036 0.000 2.207 260 E HA 0.407 4.756 4.350 -0.000 0.000 0.270 260 E C -0.840 175.557 176.600 -0.339 0.000 0.927 260 E CA -1.038 55.310 56.400 -0.088 0.000 0.799 260 E CB 1.992 31.651 29.700 -0.069 0.000 1.172 260 E HN 0.610 nan 8.360 nan 0.000 0.404 261 R N 1.659 121.719 120.500 -0.733 0.000 2.522 261 R HA 0.020 4.360 4.340 -0.000 0.000 0.284 261 R C 0.290 176.378 176.300 -0.355 0.000 1.032 261 R CA 0.058 55.681 56.100 -0.794 0.000 1.049 261 R CB 0.525 30.300 30.300 -0.876 0.000 0.956 261 R HN 0.554 nan 8.270 nan 0.000 0.422 262 K N 3.769 124.008 120.400 -0.270 0.000 2.306 262 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 262 K C 0.322 176.829 176.600 -0.155 0.000 1.083 262 K CA 0.542 56.727 56.287 -0.170 0.000 0.959 262 K CB 0.348 32.768 32.500 -0.134 0.000 0.994 262 K HN 0.507 nan 8.250 nan 0.000 0.492 263 L N 2.347 123.434 121.223 -0.227 0.000 2.264 263 L HA 0.238 4.578 4.340 -0.000 0.000 0.289 263 L C -0.463 176.307 176.870 -0.166 0.000 1.044 263 L CA -0.170 54.487 54.840 -0.304 0.000 0.807 263 L CB 1.352 42.980 42.059 -0.719 0.000 1.192 263 L HN -0.027 nan 8.230 nan 0.000 0.425 264 S N 2.045 117.798 115.700 0.090 0.000 2.547 264 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 264 S C -1.763 173.055 174.600 0.364 0.000 1.150 264 S CA -0.619 57.725 58.200 0.241 0.000 0.850 264 S CB 2.063 65.309 63.200 0.078 0.000 1.118 264 S HN 0.397 nan 8.310 nan 0.000 0.461 265 Y N 1.877 122.297 120.300 0.201 0.000 2.327 265 Y HA 0.450 5.000 4.550 -0.000 0.000 0.325 265 Y C 0.814 176.744 175.900 0.050 0.000 0.999 265 Y CA -0.655 57.507 58.100 0.104 0.000 1.195 265 Y CB 1.319 39.804 38.460 0.043 0.000 1.132 265 Y HN 0.761 nan 8.280 nan 0.000 0.455 266 T N 0.716 114.944 114.554 -0.544 0.000 3.054 266 T HA 0.380 4.730 4.350 -0.000 0.000 0.255 266 T C 0.918 175.293 174.700 -0.542 0.000 1.035 266 T CA 0.302 62.160 62.100 -0.404 0.000 0.941 266 T CB 0.002 68.748 68.868 -0.204 0.000 1.026 266 T HN 0.705 nan 8.240 nan 0.000 0.533 267 G N 0.680 108.843 108.800 -1.062 0.000 2.516 267 G HA2 0.505 4.465 3.960 -0.000 0.000 0.276 267 G HA3 0.505 4.465 3.960 -0.000 0.000 0.276 267 G C -0.572 174.152 174.900 -0.293 0.000 1.390 267 G CA -0.721 44.015 45.100 -0.607 0.000 1.050 267 G HN 0.469 nan 8.290 nan 0.000 0.519 268 E N -1.567 118.605 120.200 -0.046 0.000 2.250 268 E HA 0.389 4.738 4.350 -0.000 0.000 0.269 268 E C -0.448 176.222 176.600 0.116 0.000 1.018 268 E CA -0.719 55.700 56.400 0.031 0.000 0.873 268 E CB 2.107 31.803 29.700 -0.007 0.000 1.134 268 E HN 0.112 nan 8.360 nan 0.000 0.403 269 V N 2.602 122.543 119.914 0.044 0.000 2.637 269 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 269 V C 0.217 176.248 176.094 -0.106 0.000 1.046 269 V CA 0.333 62.602 62.300 -0.052 0.000 1.066 269 V CB 0.396 32.169 31.823 -0.084 0.000 0.968 269 V HN 0.554 nan 8.190 nan 0.000 0.483 270 K N 2.750 123.016 120.400 -0.223 0.000 2.185 270 K HA 0.761 5.081 4.320 -0.000 0.000 0.240 270 K C -0.036 176.483 176.600 -0.135 0.000 0.983 270 K CA -0.603 55.569 56.287 -0.191 0.000 0.873 270 K CB 1.500 33.832 32.500 -0.280 0.000 1.118 270 K HN 0.778 nan 8.250 nan 0.000 0.441 271 A N 1.736 124.529 122.820 -0.045 0.000 2.445 271 A HA 0.122 4.441 4.320 -0.000 0.000 0.242 271 A C -0.212 177.420 177.584 0.081 0.000 1.075 271 A CA -0.016 52.019 52.037 -0.004 0.000 0.777 271 A CB 0.099 19.104 19.000 0.007 0.000 1.013 271 A HN 0.648 nan 8.150 nan 0.000 0.493 272 R N 1.999 122.511 120.500 0.020 0.000 2.441 272 R HA 0.409 4.749 4.340 -0.000 0.000 0.284 272 R C -1.875 174.452 176.300 0.044 0.000 1.070 272 R CA -1.205 54.900 56.100 0.008 0.000 1.047 272 R CB 0.243 30.492 30.300 -0.084 0.000 1.016 272 R HN 0.706 nan 8.270 nan 0.000 0.477 273 P HA 0.190 nan 4.420 nan 0.000 0.289 273 P C -0.800 176.548 177.300 0.081 0.000 1.299 273 P CA -0.558 62.593 63.100 0.085 0.000 0.766 273 P CB 0.482 32.252 31.700 0.117 0.000 1.226 274 A N 0.456 123.323 122.820 0.079 0.000 2.406 274 A HA 0.202 4.522 4.320 -0.000 0.000 0.243 274 A C 0.563 178.200 177.584 0.088 0.000 1.082 274 A CA -0.344 51.736 52.037 0.072 0.000 0.786 274 A CB -0.206 18.832 19.000 0.064 0.000 1.029 274 A HN 0.458 nan 8.150 nan 0.000 0.495 275 R N 0.174 120.724 120.500 0.084 0.000 2.543 275 R HA 0.233 4.573 4.340 -0.000 0.000 0.277 275 R C -0.041 176.330 176.300 0.119 0.000 1.074 275 R CA -0.129 56.029 56.100 0.097 0.000 1.076 275 R CB 0.553 30.904 30.300 0.084 0.000 0.993 275 R HN 0.714 nan 8.270 nan 0.000 0.459 276 I N 2.250 122.909 120.570 0.148 0.000 2.529 276 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 276 I C 0.688 176.935 176.117 0.216 0.000 1.082 276 I CA 0.202 61.609 61.300 0.178 0.000 1.406 276 I CB 0.963 39.093 38.000 0.218 0.000 1.405 276 I HN 0.727 nan 8.210 nan 0.000 0.548 277 T N 1.865 116.500 114.554 0.136 0.000 2.881 277 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 277 T C 0.908 175.505 174.700 -0.172 0.000 0.982 277 T CA -0.459 61.682 62.100 0.069 0.000 0.989 277 T CB 1.422 70.302 68.868 0.022 0.000 1.058 277 T HN 0.773 nan 8.240 nan 0.000 0.529 278 E N 0.403 120.302 120.200 -0.500 0.000 2.085 278 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 278 E C 2.072 178.394 176.600 -0.464 0.000 0.994 278 E CA 1.472 57.178 56.400 -1.155 0.000 0.801 278 E CB -0.314 28.731 29.700 -1.093 0.000 0.743 278 E HN 0.663 nan 8.360 nan 0.000 0.453 279 S N 0.688 116.258 115.700 -0.217 0.000 2.356 279 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 279 S C 1.725 176.343 174.600 0.031 0.000 1.032 279 S CA 1.471 59.629 58.200 -0.069 0.000 1.005 279 S CB -0.262 62.912 63.200 -0.044 0.000 0.867 279 S HN 0.364 nan 8.310 nan 0.000 0.449 280 E N 0.250 120.474 120.200 0.040 0.000 2.106 280 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 280 E C 1.809 178.506 176.600 0.163 0.000 0.984 280 E CA 0.994 57.469 56.400 0.126 0.000 0.806 280 E CB -0.254 29.512 29.700 0.111 0.000 0.750 280 E HN 0.557 nan 8.360 nan 0.000 0.458 281 F N 1.765 121.691 119.950 -0.040 0.000 2.075 281 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 281 F C 1.944 177.757 175.800 0.022 0.000 1.113 281 F CA 1.377 59.374 58.000 -0.005 0.000 1.218 281 F CB -0.184 38.759 39.000 -0.095 0.000 0.984 281 F HN -0.107 nan 8.300 nan 0.000 0.472 282 L N -0.558 120.672 121.223 0.010 0.000 2.046 282 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 282 L C 2.572 179.408 176.870 -0.057 0.000 1.077 282 L CA 1.603 56.414 54.840 -0.048 0.000 0.747 282 L CB -1.067 41.017 42.059 0.042 0.000 0.896 282 L HN 0.518 nan 8.230 nan 0.000 0.432 283 W N 1.315 122.560 121.300 -0.093 0.000 2.335 283 W HA -0.238 4.422 4.660 0.000 0.000 0.311 283 W C 2.310 178.775 176.519 -0.091 0.000 1.213 283 W CA 1.744 59.044 57.345 -0.075 0.000 1.274 283 W CB -0.201 29.228 29.460 -0.050 0.000 1.148 283 W HN 0.274 nan 8.180 nan 0.000 0.498 284 Q N -1.092 118.632 119.800 -0.126 0.000 2.079 284 Q HA -0.277 4.063 4.340 -0.000 0.000 0.200 284 Q C 2.127 177.955 176.000 -0.287 0.000 0.974 284 Q CA 2.001 57.695 55.803 -0.183 0.000 0.840 284 Q CB -0.626 28.119 28.738 0.012 0.000 0.898 284 Q HN 0.394 nan 8.270 nan 0.000 0.430 285 H N 1.122 119.920 119.070 -0.452 0.000 2.321 285 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 285 H C 1.488 176.596 175.328 -0.366 0.000 1.087 285 H CA 1.579 57.353 56.048 -0.456 0.000 1.319 285 H CB 0.079 29.424 29.762 -0.695 0.000 1.379 285 H HN 0.147 nan 8.280 nan 0.000 0.501 286 N N 0.317 118.772 118.700 -0.408 0.000 2.571 286 N HA -0.095 4.644 4.740 -0.000 0.000 0.189 286 N C 1.092 176.298 175.510 -0.506 0.000 1.154 286 N CA 0.332 53.125 53.050 -0.428 0.000 0.907 286 N CB 0.131 38.437 38.487 -0.302 0.000 0.977 286 N HN 0.544 nan 8.380 nan 0.000 0.449 287 Q N 0.317 119.779 119.800 -0.563 0.000 2.378 287 Q HA -0.015 4.325 4.340 -0.000 0.000 0.205 287 Q C -0.117 175.670 176.000 -0.355 0.000 0.954 287 Q CA 0.531 56.035 55.803 -0.498 0.000 0.901 287 Q CB 0.084 28.541 28.738 -0.469 0.000 0.981 287 Q HN 0.227 nan 8.270 nan 0.000 0.483 288 D N 0.473 120.633 120.400 -0.399 0.000 2.443 288 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 288 D C -1.918 174.101 176.300 -0.469 0.000 1.097 288 D CA -2.153 51.615 54.000 -0.387 0.000 0.865 288 D CB 1.604 42.174 40.800 -0.384 0.000 1.034 288 D HN -0.109 nan 8.370 nan 0.000 0.511 289 P HA -0.170 nan 4.420 nan 0.000 0.216 289 P C 1.659 178.515 177.300 -0.741 0.000 1.153 289 P CA 0.829 63.684 63.100 -0.408 0.000 0.858 289 P CB 0.133 31.714 31.700 -0.198 0.000 0.789 290 M N -0.206 118.617 119.600 -1.295 0.000 2.086 290 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 290 M C 1.937 177.626 176.300 -1.018 0.000 1.067 290 M CA 2.338 56.503 55.300 -1.891 0.000 1.116 290 M CB -1.258 30.349 32.600 -1.654 0.000 1.348 290 M HN -0.100 nan 8.290 nan 0.000 0.407 291 A N -0.155 122.253 122.820 -0.687 0.000 1.902 291 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 291 A C 2.225 179.526 177.584 -0.471 0.000 1.181 291 A CA 1.966 53.706 52.037 -0.494 0.000 0.623 291 A CB -1.148 17.590 19.000 -0.437 0.000 0.818 291 A HN 0.416 nan 8.150 nan 0.000 0.443 292 V N 0.641 120.247 119.914 -0.513 0.000 2.255 292 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 292 V C 2.262 178.240 176.094 -0.194 0.000 1.051 292 V CA 2.441 64.568 62.300 -0.288 0.000 1.018 292 V CB -0.879 30.783 31.823 -0.269 0.000 0.641 292 V HN 0.513 nan 8.190 nan 0.000 0.445 293 D N -0.141 120.107 120.400 -0.254 0.000 2.078 293 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 293 D C 2.283 178.445 176.300 -0.230 0.000 0.990 293 D CA 1.080 54.988 54.000 -0.154 0.000 0.827 293 D CB -0.334 40.468 40.800 0.004 0.000 0.975 293 D HN 0.243 nan 8.370 nan 0.000 0.451 294 K N 0.325 120.441 120.400 -0.474 0.000 2.097 294 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 294 K C 2.101 178.352 176.600 -0.583 0.000 1.049 294 K CA 0.220 56.076 56.287 -0.717 0.000 0.933 294 K CB -0.613 30.989 32.500 -1.497 0.000 0.717 294 K HN 0.160 nan 8.250 nan 0.000 0.442 295 L N 1.078 122.084 121.223 -0.363 0.000 1.994 295 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 295 L C 2.200 179.078 176.870 0.012 0.000 1.071 295 L CA 2.113 56.963 54.840 0.017 0.000 0.745 295 L CB -0.969 41.204 42.059 0.191 0.000 0.892 295 L HN 0.128 nan 8.230 nan 0.000 0.431 296 A N -0.818 122.017 122.820 0.024 0.000 1.902 296 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 296 A C 2.341 179.932 177.584 0.012 0.000 1.181 296 A CA 1.844 53.924 52.037 0.071 0.000 0.623 296 A CB -0.813 18.224 19.000 0.062 0.000 0.818 296 A HN 0.658 nan 8.150 nan 0.000 0.443 297 E N -0.512 119.656 120.200 -0.053 0.000 2.051 297 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 297 E C 2.096 178.630 176.600 -0.109 0.000 0.991 297 E CA 1.103 57.462 56.400 -0.068 0.000 0.799 297 E CB -0.466 29.183 29.700 -0.085 0.000 0.748 297 E HN 0.496 nan 8.360 nan 0.000 0.449 298 G N 1.316 110.023 108.800 -0.156 0.000 2.440 298 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 298 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 298 G C 1.607 176.314 174.900 -0.321 0.000 1.154 298 G CA 0.937 45.857 45.100 -0.299 0.000 0.767 298 G HN 0.265 nan 8.290 nan 0.000 0.552 299 I N -0.016 120.490 120.570 -0.106 0.000 2.252 299 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 299 I C 3.062 179.204 176.117 0.042 0.000 1.102 299 I CA 0.854 62.157 61.300 0.004 0.000 1.385 299 I CB -0.206 37.811 38.000 0.028 0.000 1.064 299 I HN 0.093 nan 8.210 nan 0.000 0.414 300 R N 0.939 121.454 120.500 0.024 0.000 2.083 300 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 300 R C 2.325 178.648 176.300 0.038 0.000 1.137 300 R CA 1.464 57.589 56.100 0.042 0.000 0.951 300 R CB -0.306 30.010 30.300 0.027 0.000 0.851 300 R HN 0.373 nan 8.270 nan 0.000 0.434 301 K N -0.268 120.120 120.400 -0.021 0.000 2.057 301 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 301 K C 1.957 178.639 176.600 0.138 0.000 1.049 301 K CA 1.242 57.531 56.287 0.003 0.000 0.931 301 K CB -0.167 32.281 32.500 -0.087 0.000 0.714 301 K HN 0.052 nan 8.250 nan 0.000 0.440 302 F N 1.053 121.035 119.950 0.053 0.000 2.234 302 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 302 F C 2.427 178.251 175.800 0.040 0.000 1.087 302 F CA 0.551 58.580 58.000 0.048 0.000 1.340 302 F CB -0.999 38.027 39.000 0.043 0.000 1.031 302 F HN 0.023 nan 8.300 nan 0.000 0.500 303 A N 0.202 123.158 122.820 0.227 0.000 1.898 303 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 303 A C 2.343 179.995 177.584 0.113 0.000 1.181 303 A CA 1.247 53.369 52.037 0.142 0.000 0.620 303 A CB -0.934 18.135 19.000 0.114 0.000 0.819 303 A HN 0.317 nan 8.150 nan 0.000 0.442 304 I N -0.016 120.620 120.570 0.110 0.000 2.226 304 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 304 I C 1.685 177.856 176.117 0.091 0.000 1.100 304 I CA 1.477 62.829 61.300 0.086 0.000 1.374 304 I CB -0.430 37.614 38.000 0.074 0.000 1.057 304 I HN 0.244 nan 8.210 nan 0.000 0.413 305 D N 0.169 120.643 120.400 0.123 0.000 2.178 305 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 305 D C 2.056 178.404 176.300 0.080 0.000 0.974 305 D CA 0.983 55.049 54.000 0.110 0.000 0.841 305 D CB -0.176 40.715 40.800 0.152 0.000 0.953 305 D HN 0.275 nan 8.370 nan 0.000 0.478 306 Q N 1.114 120.963 119.800 0.081 0.000 2.050 306 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 306 Q C 1.769 177.797 176.000 0.047 0.000 0.980 306 Q CA 1.491 57.326 55.803 0.052 0.000 0.840 306 Q CB -0.083 28.687 28.738 0.054 0.000 0.898 306 Q HN 0.289 nan 8.270 nan 0.000 0.424 307 E N -0.240 119.993 120.200 0.054 0.000 2.110 307 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 307 E C 1.925 178.550 176.600 0.042 0.000 0.988 307 E CA 1.159 57.587 56.400 0.046 0.000 0.804 307 E CB 0.002 29.730 29.700 0.047 0.000 0.745 307 E HN 0.283 nan 8.360 nan 0.000 0.458 308 K N 0.521 120.949 120.400 0.046 0.000 2.147 308 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 308 K C 2.198 178.821 176.600 0.038 0.000 1.049 308 K CA 0.642 56.954 56.287 0.042 0.000 0.936 308 K CB -0.055 32.473 32.500 0.048 0.000 0.722 308 K HN 0.162 nan 8.250 nan 0.000 0.446 309 L N 1.260 122.506 121.223 0.038 0.000 2.072 309 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 309 L C 1.976 178.864 176.870 0.030 0.000 1.079 309 L CA 1.465 56.325 54.840 0.033 0.000 0.752 309 L CB -0.075 42.001 42.059 0.029 0.000 0.906 309 L HN 0.235 nan 8.230 nan 0.000 0.436 310 E N -0.418 119.800 120.200 0.030 0.000 2.110 310 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 310 E C 2.046 178.662 176.600 0.027 0.000 0.988 310 E CA 0.700 57.117 56.400 0.028 0.000 0.804 310 E CB 0.028 29.745 29.700 0.028 0.000 0.745 310 E HN 0.227 nan 8.360 nan 0.000 0.458 311 K N 1.184 121.601 120.400 0.028 0.000 2.009 311 K HA -0.155 4.164 4.320 -0.000 0.000 0.210 311 K C 2.105 178.720 176.600 0.025 0.000 1.049 311 K CA 1.283 57.586 56.287 0.026 0.000 0.929 311 K CB -0.418 32.099 32.500 0.027 0.000 0.714 311 K HN 0.160 nan 8.250 nan 0.000 0.440 312 M N 0.398 120.014 119.600 0.027 0.000 2.082 312 M HA -0.211 4.268 4.480 -0.000 0.000 0.258 312 M C 1.812 178.127 176.300 0.026 0.000 1.069 312 M CA 1.583 56.899 55.300 0.027 0.000 1.102 312 M CB -0.063 32.556 32.600 0.030 0.000 1.336 312 M HN 0.011 nan 8.290 nan 0.000 0.404 313 I N 0.382 120.969 120.570 0.027 0.000 2.286 313 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 313 I C 2.628 178.760 176.117 0.025 0.000 1.115 313 I CA 1.560 62.877 61.300 0.027 0.000 1.392 313 I CB -2.268 35.749 38.000 0.029 0.000 1.065 313 I HN 0.452 nan 8.210 nan 0.000 0.418 314 G N 0.958 109.772 108.800 0.023 0.000 2.440 314 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 314 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 314 G C 1.104 176.015 174.900 0.018 0.000 1.154 314 G CA 0.634 45.746 45.100 0.020 0.000 0.767 314 G HN 0.350 nan 8.290 nan 0.000 0.552 315 D N 0.109 120.520 120.400 0.019 0.000 2.371 315 D HA 0.058 4.698 4.640 -0.000 0.000 0.234 315 D C 1.897 178.207 176.300 0.017 0.000 1.049 315 D CA 0.291 54.302 54.000 0.017 0.000 0.907 315 D CB 0.298 41.108 40.800 0.018 0.000 0.891 315 D HN 0.344 nan 8.370 nan 0.000 0.531 316 L N -0.473 120.761 121.223 0.019 0.000 2.731 316 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 316 L C 0.892 177.773 176.870 0.018 0.000 1.120 316 L CA 0.026 54.877 54.840 0.019 0.000 0.913 316 L CB 0.584 42.657 42.059 0.023 0.000 1.213 316 L HN -0.118 nan 8.230 nan 0.000 0.515 317 L N 0.000 121.233 121.223 0.016 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.848 54.840 0.013 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502