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 3npx_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATANG DDTDEKVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEEA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.301 176.300 0.002 0.000 2.045 4 D CA 0.000 54.001 54.000 0.002 0.000 0.868 4 D CB 0.000 40.803 40.800 0.004 0.000 0.688 5 L N 4.188 125.410 121.223 -0.001 0.000 2.156 5 L HA 0.152 4.495 4.340 0.006 0.000 0.208 5 L C 2.033 178.900 176.870 -0.004 0.000 1.095 5 L CA 1.749 56.586 54.840 -0.004 0.000 0.770 5 L CB -0.151 41.903 42.059 -0.007 0.000 0.914 5 L HN 0.333 nan 8.230 nan 0.000 0.439 6 K N -0.797 119.602 120.400 -0.003 0.000 2.057 6 K HA -0.092 4.231 4.320 0.006 0.000 0.206 6 K C 2.071 178.672 176.600 0.002 0.000 1.050 6 K CA 1.227 57.513 56.287 -0.002 0.000 0.935 6 K CB -0.278 32.222 32.500 -0.001 0.000 0.715 6 K HN 0.445 nan 8.250 nan 0.000 0.439 7 A N 1.433 124.256 122.820 0.005 0.000 1.858 7 A HA -0.193 4.131 4.320 0.006 0.000 0.216 7 A C 2.221 179.814 177.584 0.015 0.000 1.190 7 A CA 2.263 54.306 52.037 0.010 0.000 0.617 7 A CB -0.787 18.220 19.000 0.011 0.000 0.827 7 A HN 0.412 nan 8.150 nan 0.000 0.443 8 S N -0.504 115.205 115.700 0.014 0.000 2.402 8 S HA -0.110 4.363 4.470 0.006 0.000 0.229 8 S C 2.009 176.617 174.600 0.014 0.000 1.021 8 S CA 1.650 59.864 58.200 0.023 0.000 0.974 8 S CB -0.630 62.585 63.200 0.026 0.000 0.800 8 S HN 0.421 nan 8.310 nan 0.000 0.484 9 S N 1.823 117.520 115.700 -0.005 0.000 2.368 9 S HA 0.073 4.547 4.470 0.006 0.000 0.224 9 S C 1.709 176.302 174.600 -0.012 0.000 1.029 9 S CA 1.087 59.271 58.200 -0.025 0.000 0.988 9 S CB -0.597 62.586 63.200 -0.029 0.000 0.838 9 S HN 0.434 nan 8.310 nan 0.000 0.462 10 L N 2.196 123.421 121.223 0.003 0.000 2.056 10 L HA 0.042 4.385 4.340 0.006 0.000 0.207 10 L C 2.333 179.221 176.870 0.029 0.000 1.078 10 L CA 1.674 56.521 54.840 0.013 0.000 0.749 10 L CB -0.582 41.485 42.059 0.013 0.000 0.901 10 L HN 0.141 nan 8.230 nan 0.000 0.433 11 R N -0.675 119.848 120.500 0.037 0.000 2.091 11 R HA -0.183 4.161 4.340 0.006 0.000 0.238 11 R C 2.123 178.485 176.300 0.103 0.000 1.136 11 R CA 1.523 57.658 56.100 0.059 0.000 0.959 11 R CB -0.372 29.960 30.300 0.053 0.000 0.856 11 R HN 0.502 nan 8.270 nan 0.000 0.437 12 A N 1.148 124.029 122.820 0.101 0.000 1.898 12 A HA -0.153 4.171 4.320 0.006 0.000 0.216 12 A C 2.160 179.803 177.584 0.099 0.000 1.181 12 A CA 1.204 53.328 52.037 0.146 0.000 0.620 12 A CB -0.607 18.313 19.000 -0.134 0.000 0.819 12 A HN 0.455 nan 8.150 nan 0.000 0.442 13 L N -0.364 120.876 121.223 0.029 0.000 2.012 13 L HA -0.217 4.126 4.340 0.006 0.000 0.210 13 L C 2.309 179.218 176.870 0.065 0.000 1.073 13 L CA 2.082 56.937 54.840 0.026 0.000 0.748 13 L CB -0.251 41.814 42.059 0.010 0.000 0.891 13 L HN 0.321 nan 8.230 nan 0.000 0.431 14 K N -0.487 119.957 120.400 0.072 0.000 2.362 14 K HA -0.066 4.258 4.320 0.006 0.000 0.200 14 K C 1.718 178.377 176.600 0.098 0.000 1.046 14 K CA 0.878 57.209 56.287 0.075 0.000 0.952 14 K CB -0.027 32.509 32.500 0.060 0.000 0.753 14 K HN 0.403 nan 8.250 nan 0.000 0.466 15 L N 0.481 121.788 121.223 0.139 0.000 2.592 15 L HA 0.159 4.503 4.340 0.006 0.000 0.227 15 L C 0.626 177.573 176.870 0.129 0.000 1.127 15 L CA -0.303 54.622 54.840 0.141 0.000 0.884 15 L CB -0.039 42.141 42.059 0.202 0.000 1.065 15 L HN 0.152 nan 8.230 nan 0.000 0.457 16 M N 0.153 119.847 119.600 0.156 0.000 2.252 16 M HA 0.016 4.500 4.480 0.006 0.000 0.348 16 M C -0.107 176.288 176.300 0.158 0.000 1.334 16 M CA 0.560 55.937 55.300 0.128 0.000 1.071 16 M CB 0.174 32.828 32.600 0.091 0.000 1.763 16 M HN 0.126 nan 8.290 nan 0.000 0.452 17 H N 3.614 122.612 119.070 -0.120 0.000 2.787 17 H HA 0.255 4.815 4.556 0.006 0.000 0.275 17 H C -0.741 174.549 175.328 -0.062 0.000 1.183 17 H CA -0.896 55.059 56.048 -0.155 0.000 1.290 17 H CB 0.566 30.089 29.762 -0.399 0.000 1.438 17 H HN 0.416 nan 8.280 nan 0.000 0.487 18 L N 3.401 124.684 121.223 0.100 0.000 2.331 18 L HA 0.433 4.777 4.340 0.006 0.000 0.278 18 L C -0.213 176.702 176.870 0.074 0.000 1.106 18 L CA 0.072 54.952 54.840 0.066 0.000 0.824 18 L CB 0.352 42.436 42.059 0.042 0.000 1.142 18 L HN 0.632 nan 8.230 nan 0.000 0.443 19 A N 2.845 125.703 122.820 0.062 0.000 2.437 19 A HA 0.896 5.219 4.320 0.006 0.000 0.292 19 A C -0.324 177.264 177.584 0.007 0.000 1.173 19 A CA 0.029 52.089 52.037 0.038 0.000 0.785 19 A CB 1.310 20.360 19.000 0.084 0.000 1.351 19 A HN 0.763 nan 8.150 nan 0.000 0.431 20 T N -3.196 111.348 114.554 -0.016 0.000 2.927 20 T HA 0.656 5.009 4.350 0.006 0.000 0.286 20 T C 0.533 175.232 174.700 -0.002 0.000 1.040 20 T CA 0.054 62.147 62.100 -0.013 0.000 1.010 20 T CB 1.565 70.417 68.868 -0.027 0.000 1.177 20 T HN 1.485 nan 8.240 nan 0.000 0.546 21 A N 0.345 123.167 122.820 0.002 0.000 2.345 21 A HA 0.246 4.569 4.320 0.006 0.000 0.225 21 A C 1.195 178.786 177.584 0.011 0.000 1.243 21 A CA -0.340 51.704 52.037 0.012 0.000 0.875 21 A CB -0.573 18.434 19.000 0.011 0.000 0.929 21 A HN 0.714 nan 8.150 nan 0.000 0.502 22 N N 0.683 119.383 118.700 -0.000 0.000 2.230 22 N HA 0.291 5.035 4.740 0.006 0.000 0.202 22 N C 0.605 176.115 175.510 0.000 0.000 1.119 22 N CA 0.880 53.928 53.050 -0.002 0.000 0.851 22 N CB 0.586 39.065 38.487 -0.014 0.000 0.990 22 N HN 0.560 nan 8.380 nan 0.000 0.497 23 G N 0.981 109.788 108.800 0.013 0.000 2.879 23 G HA2 -0.175 3.789 3.960 0.006 0.000 0.686 23 G HA3 -0.175 3.789 3.960 0.006 0.000 0.686 23 G C -1.326 173.569 174.900 -0.008 0.000 1.115 23 G CA -0.749 44.375 45.100 0.039 0.000 0.770 23 G HN 0.112 nan 8.290 nan 0.000 0.601 24 D N 1.527 121.932 120.400 0.008 0.000 3.018 24 D HA 0.348 4.992 4.640 0.006 0.000 0.331 24 D C 0.224 176.431 176.300 -0.156 0.000 1.334 24 D CA -0.248 53.673 54.000 -0.131 0.000 0.900 24 D CB 0.785 41.482 40.800 -0.172 0.000 1.059 24 D HN 0.351 nan 8.370 nan 0.000 0.498 25 D N 0.060 120.395 120.400 -0.108 0.000 2.538 25 D HA 0.065 4.709 4.640 0.006 0.000 0.231 25 D C 0.431 176.724 176.300 -0.011 0.000 1.229 25 D CA 0.163 54.168 54.000 0.009 0.000 0.828 25 D CB 0.927 41.793 40.800 0.109 0.000 1.035 25 D HN 0.223 nan 8.370 nan 0.000 0.495 26 T N -3.518 110.864 114.554 -0.286 0.000 2.883 26 T HA 0.251 4.605 4.350 0.006 0.000 0.301 26 T C 0.576 175.080 174.700 -0.327 0.000 1.158 26 T CA -0.693 61.327 62.100 -0.134 0.000 1.007 26 T CB 2.418 71.260 68.868 -0.044 0.000 1.186 26 T HN -0.410 nan 8.240 nan 0.000 0.499 27 D N 0.901 121.285 120.400 -0.027 0.000 2.133 27 D HA -0.096 4.548 4.640 0.006 0.000 0.195 27 D C 1.738 177.970 176.300 -0.113 0.000 0.997 27 D CA 1.697 55.680 54.000 -0.028 0.000 0.840 27 D CB -0.065 40.784 40.800 0.082 0.000 0.947 27 D HN 0.782 nan 8.370 nan 0.000 0.452 28 E N 0.797 120.948 120.200 -0.082 0.000 2.077 28 E HA -0.132 4.222 4.350 0.006 0.000 0.193 28 E C 2.000 178.529 176.600 -0.117 0.000 0.989 28 E CA 0.958 57.312 56.400 -0.075 0.000 0.800 28 E CB -0.108 29.568 29.700 -0.041 0.000 0.746 28 E HN 0.263 nan 8.360 nan 0.000 0.452 29 K N 0.220 120.524 120.400 -0.159 0.000 2.057 29 K HA -0.054 4.269 4.320 0.006 0.000 0.206 29 K C 2.116 178.585 176.600 -0.219 0.000 1.050 29 K CA 1.102 57.286 56.287 -0.171 0.000 0.935 29 K CB -0.108 32.287 32.500 -0.176 0.000 0.715 29 K HN -0.022 nan 8.250 nan 0.000 0.439 30 V N 1.672 121.392 119.914 -0.323 0.000 2.358 30 V HA -0.219 3.904 4.120 0.006 0.000 0.246 30 V C 2.113 178.067 176.094 -0.233 0.000 1.047 30 V CA 1.498 63.611 62.300 -0.312 0.000 1.035 30 V CB -0.363 31.201 31.823 -0.433 0.000 0.658 30 V HN 0.266 nan 8.190 nan 0.000 0.452 31 I N 0.575 121.011 120.570 -0.223 0.000 2.163 31 I HA -0.281 3.893 4.170 0.006 0.000 0.243 31 I C 2.676 178.550 176.117 -0.405 0.000 1.085 31 I CA 1.616 62.740 61.300 -0.294 0.000 1.347 31 I CB -0.590 37.287 38.000 -0.204 0.000 1.044 31 I HN 0.295 nan 8.210 nan 0.000 0.408 32 A N 0.636 123.327 122.820 -0.215 0.000 1.908 32 A HA -0.238 4.086 4.320 0.006 0.000 0.218 32 A C 2.257 179.782 177.584 -0.099 0.000 1.181 32 A CA 1.707 53.679 52.037 -0.108 0.000 0.627 32 A CB -0.856 18.115 19.000 -0.049 0.000 0.818 32 A HN 0.405 nan 8.150 nan 0.000 0.445 33 L N 0.002 121.150 121.223 -0.125 0.000 2.012 33 L HA -0.204 4.140 4.340 0.006 0.000 0.210 33 L C 2.460 179.281 176.870 -0.082 0.000 1.073 33 L CA 2.341 57.126 54.840 -0.092 0.000 0.748 33 L CB -1.057 40.937 42.059 -0.110 0.000 0.891 33 L HN 0.468 nan 8.230 nan 0.000 0.431 34 C N -0.469 118.741 119.300 -0.150 0.000 2.413 34 C HA -0.169 4.294 4.460 0.006 0.000 0.277 34 C C 2.623 177.598 174.990 -0.025 0.000 1.265 34 C CA 0.773 59.720 59.018 -0.119 0.000 1.752 34 C CB -1.506 26.118 27.740 -0.193 0.000 1.998 34 C HN 0.643 nan 8.230 nan 0.000 0.489 35 H N -0.024 119.036 119.070 -0.016 0.000 2.389 35 H HA -0.109 4.451 4.556 0.007 0.000 0.299 35 H C 2.234 177.556 175.328 -0.009 0.000 1.081 35 H CA 1.391 57.432 56.048 -0.011 0.000 1.345 35 H CB -0.719 29.035 29.762 -0.013 0.000 1.393 35 H HN 0.608 nan 8.280 nan 0.000 0.520 36 Q N 0.315 120.174 119.800 0.099 0.000 2.170 36 Q HA -0.062 4.282 4.340 0.006 0.000 0.203 36 Q C 2.197 178.221 176.000 0.040 0.000 0.976 36 Q CA 1.031 56.865 55.803 0.052 0.000 0.858 36 Q CB 0.035 28.787 28.738 0.023 0.000 0.907 36 Q HN 0.429 nan 8.270 nan 0.000 0.433 37 A N 0.775 123.618 122.820 0.038 0.000 2.067 37 A HA -0.103 4.221 4.320 0.006 0.000 0.219 37 A C 1.117 178.725 177.584 0.039 0.000 1.158 37 A CA 0.658 52.715 52.037 0.034 0.000 0.661 37 A CB -0.116 18.901 19.000 0.028 0.000 0.801 37 A HN 0.140 nan 8.150 nan 0.000 0.452 38 K N 1.695 122.125 120.400 0.049 0.000 2.299 38 K HA 0.270 4.594 4.320 0.006 0.000 0.268 38 K C -0.227 176.391 176.600 0.029 0.000 1.075 38 K CA 0.046 56.357 56.287 0.040 0.000 0.936 38 K CB 0.292 32.821 32.500 0.047 0.000 1.228 38 K HN 0.359 nan 8.250 nan 0.000 0.454 39 T N 0.717 115.284 114.554 0.022 0.000 2.944 39 T HA 0.380 4.734 4.350 0.006 0.000 0.284 39 T C -1.740 172.967 174.700 0.010 0.000 1.010 39 T CA -1.829 60.280 62.100 0.015 0.000 1.025 39 T CB 1.304 70.180 68.868 0.013 0.000 1.079 39 T HN 0.282 nan 8.240 nan 0.000 0.516 40 P HA 0.021 nan 4.420 nan 0.000 0.225 40 P C 1.255 178.558 177.300 0.005 0.000 1.148 40 P CA 0.573 63.675 63.100 0.003 0.000 0.779 40 P CB -0.151 31.549 31.700 0.001 0.000 0.780 41 V N -5.934 113.984 119.914 0.007 0.000 3.643 41 V HA 0.652 4.775 4.120 0.006 0.000 0.280 41 V C 0.683 176.784 176.094 0.012 0.000 1.351 41 V CA 0.453 62.758 62.300 0.008 0.000 1.073 41 V CB -0.081 31.746 31.823 0.006 0.000 0.863 41 V HN 0.167 nan 8.190 nan 0.000 0.436 42 G N 0.304 109.113 108.800 0.015 0.000 2.352 42 G HA2 0.398 4.362 3.960 0.006 0.000 0.302 42 G HA3 0.398 4.362 3.960 0.006 0.000 0.302 42 G C -0.554 174.360 174.900 0.024 0.000 1.370 42 G CA -0.070 45.042 45.100 0.020 0.000 0.918 42 G HN 0.818 nan 8.290 nan 0.000 0.610 43 T N -1.580 112.991 114.554 0.029 0.000 2.928 43 T HA 0.715 5.068 4.350 0.006 0.000 0.284 43 T C 1.025 175.750 174.700 0.042 0.000 1.008 43 T CA 0.506 62.627 62.100 0.034 0.000 1.057 43 T CB 1.319 70.207 68.868 0.035 0.000 1.018 43 T HN 1.731 nan 8.240 nan 0.000 0.493 44 T N -0.588 113.994 114.554 0.046 0.000 2.802 44 T HA 0.145 4.499 4.350 0.006 0.000 0.305 44 T C 0.836 175.578 174.700 0.070 0.000 1.053 44 T CA -0.019 62.117 62.100 0.061 0.000 1.058 44 T CB 0.523 69.428 68.868 0.062 0.000 0.988 44 T HN 0.738 nan 8.240 nan 0.000 0.539 45 D N 0.635 121.092 120.400 0.096 0.000 2.183 45 D HA 0.198 4.842 4.640 0.006 0.000 0.203 45 D C 0.574 176.923 176.300 0.083 0.000 0.969 45 D CA 1.167 55.228 54.000 0.102 0.000 0.842 45 D CB -0.022 40.865 40.800 0.145 0.000 0.957 45 D HN 0.952 nan 8.370 nan 0.000 0.484 46 A N -0.914 121.947 122.820 0.069 0.000 2.581 46 A HA 0.598 4.922 4.320 0.006 0.000 0.290 46 A C -1.230 176.369 177.584 0.024 0.000 1.119 46 A CA -0.783 51.260 52.037 0.011 0.000 0.670 46 A CB 0.645 19.547 19.000 -0.163 0.000 1.280 46 A HN 0.259 nan 8.150 nan 0.000 0.425 47 I N -2.693 117.897 120.570 0.034 0.000 2.846 47 I HA 0.876 5.050 4.170 0.006 0.000 0.307 47 I C -1.052 175.143 176.117 0.129 0.000 1.053 47 I CA -0.954 60.379 61.300 0.055 0.000 1.050 47 I CB 2.172 40.179 38.000 0.011 0.000 1.239 47 I HN 0.653 nan 8.210 nan 0.000 0.439 48 F N 6.106 126.013 119.950 -0.073 0.000 2.496 48 F HA 0.748 5.280 4.527 0.009 0.000 0.341 48 F C -0.854 174.840 175.800 -0.177 0.000 1.134 48 F CA -0.650 57.293 58.000 -0.096 0.000 0.968 48 F CB 1.175 40.113 39.000 -0.102 0.000 1.205 48 F HN 0.566 nan 8.300 nan 0.000 0.436 49 I N 1.399 121.607 120.570 -0.603 0.000 3.095 49 I HA 0.520 4.694 4.170 0.006 0.000 0.310 49 I C -1.590 174.166 176.117 -0.603 0.000 1.196 49 I CA -1.273 59.698 61.300 -0.549 0.000 0.985 49 I CB 1.816 39.693 38.000 -0.204 0.000 1.250 49 I HN 0.339 nan 8.210 nan 0.000 0.446 50 Y N 2.146 122.325 120.300 -0.201 0.000 2.480 50 Y HA 0.246 4.804 4.550 0.014 0.000 0.338 50 Y C -1.656 174.108 175.900 -0.227 0.000 1.220 50 Y CA -1.191 56.803 58.100 -0.176 0.000 1.430 50 Y CB -0.047 38.412 38.460 -0.002 0.000 1.311 50 Y HN 0.424 nan 8.280 nan 0.000 0.575 51 P HA -0.219 nan 4.420 nan 0.000 0.216 51 P C 1.164 177.878 177.300 -0.978 0.000 1.150 51 P CA 2.097 64.970 63.100 -0.378 0.000 0.843 51 P CB 0.089 31.716 31.700 -0.122 0.000 0.787 52 R N -1.235 118.735 120.500 -0.884 0.000 2.237 52 R HA -0.031 4.312 4.340 0.006 0.000 0.219 52 R C 1.014 176.780 176.300 -0.890 0.000 1.080 52 R CA 1.261 56.715 56.100 -1.078 0.000 0.995 52 R CB -1.185 28.666 30.300 -0.749 0.000 0.875 52 R HN 0.164 nan 8.270 nan 0.000 0.462 53 F N 0.700 120.449 119.950 -0.335 0.000 2.727 53 F HA 0.318 4.844 4.527 -0.002 0.000 0.302 53 F C 1.682 177.359 175.800 -0.205 0.000 1.097 53 F CA -0.667 57.209 58.000 -0.207 0.000 1.330 53 F CB -0.046 38.873 39.000 -0.135 0.000 1.084 53 F HN -0.126 nan 8.300 nan 0.000 0.578 54 I N 1.103 121.568 120.570 -0.176 0.000 2.127 54 I HA -0.230 3.944 4.170 0.006 0.000 0.241 54 I C -0.331 175.766 176.117 -0.033 0.000 1.075 54 I CA 1.554 62.791 61.300 -0.104 0.000 1.334 54 I CB -1.511 36.416 38.000 -0.122 0.000 1.040 54 I HN 0.023 nan 8.210 nan 0.000 0.405 55 P HA -0.191 nan 4.420 nan 0.000 0.215 55 P C 1.859 179.171 177.300 0.020 0.000 1.157 55 P CA 1.388 64.504 63.100 0.027 0.000 0.868 55 P CB 0.030 31.765 31.700 0.060 0.000 0.788 56 I N -0.616 119.972 120.570 0.030 0.000 2.394 56 I HA -0.144 4.030 4.170 0.006 0.000 0.251 56 I C 2.008 178.130 176.117 0.008 0.000 1.136 56 I CA 1.099 62.419 61.300 0.033 0.000 1.425 56 I CB -0.983 37.056 38.000 0.065 0.000 1.079 56 I HN -0.178 nan 8.210 nan 0.000 0.425 57 A N 0.267 123.090 122.820 0.005 0.000 1.902 57 A HA -0.239 4.085 4.320 0.006 0.000 0.217 57 A C 2.441 180.013 177.584 -0.021 0.000 1.181 57 A CA 1.856 53.878 52.037 -0.025 0.000 0.623 57 A CB -0.658 18.324 19.000 -0.029 0.000 0.818 57 A HN 0.401 nan 8.150 nan 0.000 0.443 58 R N 0.298 120.792 120.500 -0.011 0.000 2.091 58 R HA -0.141 4.203 4.340 0.006 0.000 0.238 58 R C 2.151 178.450 176.300 -0.000 0.000 1.136 58 R CA 2.238 58.334 56.100 -0.007 0.000 0.959 58 R CB -0.457 29.840 30.300 -0.004 0.000 0.856 58 R HN 0.571 nan 8.270 nan 0.000 0.437 59 K N -1.100 119.302 120.400 0.004 0.000 2.057 59 K HA -0.108 4.216 4.320 0.006 0.000 0.207 59 K C 1.593 178.200 176.600 0.012 0.000 1.049 59 K CA 1.957 58.250 56.287 0.009 0.000 0.931 59 K CB -0.107 32.400 32.500 0.013 0.000 0.714 59 K HN 0.230 nan 8.250 nan 0.000 0.440 60 T N 1.628 116.182 114.554 -0.000 0.000 2.777 60 T HA -0.069 4.285 4.350 0.006 0.000 0.266 60 T C 1.787 176.501 174.700 0.023 0.000 1.040 60 T CA 1.178 63.277 62.100 -0.001 0.000 1.141 60 T CB -0.118 68.703 68.868 -0.079 0.000 0.868 60 T HN 0.141 nan 8.240 nan 0.000 0.444 61 L N 0.814 122.041 121.223 0.006 0.000 2.046 61 L HA -0.102 4.241 4.340 0.006 0.000 0.208 61 L C 2.730 179.617 176.870 0.028 0.000 1.077 61 L CA 1.381 56.233 54.840 0.020 0.000 0.747 61 L CB -0.482 41.581 42.059 0.006 0.000 0.896 61 L HN 0.215 nan 8.230 nan 0.000 0.432 62 K N 0.611 121.023 120.400 0.020 0.000 2.025 62 K HA -0.195 4.128 4.320 0.006 0.000 0.207 62 K C 1.872 178.487 176.600 0.026 0.000 1.049 62 K CA 1.555 57.854 56.287 0.019 0.000 0.933 62 K CB -0.001 32.507 32.500 0.013 0.000 0.714 62 K HN 0.335 nan 8.250 nan 0.000 0.438 63 E N 0.331 120.551 120.200 0.034 0.000 2.268 63 E HA -0.201 4.153 4.350 0.006 0.000 0.195 63 E C 1.638 178.265 176.600 0.044 0.000 0.995 63 E CA 1.078 57.501 56.400 0.038 0.000 0.836 63 E CB 0.096 29.822 29.700 0.044 0.000 0.763 63 E HN 0.552 nan 8.360 nan 0.000 0.491 64 Q N -0.414 119.423 119.800 0.061 0.000 2.320 64 Q HA 0.152 4.496 4.340 0.006 0.000 0.201 64 Q C 0.922 176.943 176.000 0.034 0.000 0.910 64 Q CA 0.475 56.311 55.803 0.055 0.000 0.946 64 Q CB 0.503 29.306 28.738 0.108 0.000 1.062 64 Q HN 0.124 nan 8.270 nan 0.000 0.503 65 G N 1.453 110.270 108.800 0.028 0.000 2.176 65 G HA2 -0.304 3.660 3.960 0.006 0.000 0.252 65 G HA3 -0.304 3.660 3.960 0.006 0.000 0.252 65 G C 0.310 175.223 174.900 0.022 0.000 1.024 65 G CA 0.658 45.770 45.100 0.020 0.000 0.755 65 G HN 0.624 nan 8.290 nan 0.000 0.507 66 T N -2.251 112.320 114.554 0.027 0.000 3.438 66 T HA 0.619 4.972 4.350 0.006 0.000 0.244 66 T C -0.888 173.824 174.700 0.021 0.000 1.269 66 T CA -0.592 61.523 62.100 0.026 0.000 1.371 66 T CB 1.750 70.638 68.868 0.033 0.000 1.002 66 T HN 0.132 nan 8.240 nan 0.000 0.637 67 P HA -0.091 nan 4.420 nan 0.000 0.230 67 P C 1.445 178.751 177.300 0.010 0.000 1.158 67 P CA 0.798 63.904 63.100 0.011 0.000 0.769 67 P CB 0.284 31.989 31.700 0.008 0.000 0.807 68 E N 0.691 120.899 120.200 0.014 0.000 2.338 68 E HA -0.089 4.264 4.350 0.006 0.000 0.197 68 E C 0.830 177.443 176.600 0.021 0.000 1.007 68 E CA 0.208 56.618 56.400 0.017 0.000 0.849 68 E CB -0.889 28.823 29.700 0.020 0.000 0.774 68 E HN 0.322 nan 8.360 nan 0.000 0.506 69 I N 3.482 124.065 120.570 0.022 0.000 2.517 69 I HA 0.019 4.192 4.170 0.006 0.000 0.285 69 I C 0.864 176.993 176.117 0.019 0.000 1.106 69 I CA -0.154 61.162 61.300 0.027 0.000 1.402 69 I CB 0.367 38.383 38.000 0.026 0.000 1.399 69 I HN -0.152 nan 8.210 nan 0.000 0.535 70 R N 6.906 127.425 120.500 0.031 0.000 2.577 70 R HA 0.577 4.921 4.340 0.006 0.000 0.269 70 R C -0.449 175.862 176.300 0.017 0.000 1.084 70 R CA -0.683 55.427 56.100 0.016 0.000 1.163 70 R CB 0.983 31.313 30.300 0.050 0.000 1.100 70 R HN 0.533 nan 8.270 nan 0.000 0.547 71 I N 1.294 121.835 120.570 -0.048 0.000 2.382 71 I HA 0.243 4.417 4.170 0.006 0.000 0.285 71 I C -0.727 175.321 176.117 -0.115 0.000 1.007 71 I CA -0.550 60.726 61.300 -0.039 0.000 1.142 71 I CB 1.016 38.980 38.000 -0.061 0.000 1.289 71 I HN 0.258 nan 8.210 nan 0.000 0.453 72 W N 4.837 126.074 121.300 -0.106 0.000 2.512 72 W HA 0.634 5.297 4.660 0.004 0.000 0.335 72 W C 0.591 177.122 176.519 0.019 0.000 1.088 72 W CA -0.102 57.228 57.345 -0.024 0.000 1.236 72 W CB 1.836 31.275 29.460 -0.036 0.000 1.307 72 W HN 0.283 nan 8.180 nan 0.000 0.567 73 T N 0.617 115.295 114.554 0.206 0.000 2.716 73 T HA 0.670 5.023 4.350 0.006 0.000 0.286 73 T C -0.842 173.904 174.700 0.076 0.000 1.052 73 T CA -0.654 61.415 62.100 -0.050 0.000 1.024 73 T CB 0.929 69.726 68.868 -0.118 0.000 1.349 73 T HN 0.357 nan 8.240 nan 0.000 0.525 74 S N 0.524 116.126 115.700 -0.163 0.000 2.542 74 S HA 0.858 5.332 4.470 0.006 0.000 0.293 74 S C -0.565 174.059 174.600 0.040 0.000 1.089 74 S CA -0.542 57.601 58.200 -0.094 0.000 0.961 74 S CB 1.579 64.340 63.200 -0.733 0.000 1.062 74 S HN 1.106 nan 8.310 nan 0.000 0.483 75 T N -1.435 113.225 114.554 0.176 0.000 2.864 75 T HA 0.610 4.963 4.350 0.006 0.000 0.299 75 T C -0.139 174.718 174.700 0.261 0.000 1.166 75 T CA -0.701 61.515 62.100 0.194 0.000 1.007 75 T CB 1.069 70.017 68.868 0.133 0.000 1.219 75 T HN 0.846 nan 8.240 nan 0.000 0.506 76 N N -0.564 118.263 118.700 0.212 0.000 2.708 76 N HA -0.180 4.563 4.740 0.006 0.000 0.249 76 N C -1.019 174.647 175.510 0.260 0.000 1.097 76 N CA 0.677 53.844 53.050 0.195 0.000 0.710 76 N CB -1.506 37.068 38.487 0.144 0.000 1.032 76 N HN 0.695 nan 8.380 nan 0.000 0.551 77 F N 0.125 120.147 119.950 0.121 0.000 2.520 77 F HA 0.651 5.180 4.527 0.003 0.000 0.322 77 F C -1.617 174.214 175.800 0.053 0.000 1.103 77 F CA -1.822 56.247 58.000 0.114 0.000 0.926 77 F CB 1.615 40.709 39.000 0.156 0.000 1.154 77 F HN -0.101 nan 8.300 nan 0.000 0.453 78 P HA 0.065 nan 4.420 nan 0.000 0.261 78 P C 0.784 177.817 177.300 -0.445 0.000 1.268 78 P CA 0.738 63.198 63.100 -1.066 0.000 0.833 78 P CB 0.096 31.101 31.700 -1.158 0.000 1.231 79 H N 0.457 119.489 119.070 -0.064 0.000 2.502 79 H HA 0.116 4.674 4.556 0.003 0.000 0.283 79 H C 1.300 176.607 175.328 -0.035 0.000 1.015 79 H CA 1.193 57.232 56.048 -0.016 0.000 1.298 79 H CB -0.512 29.235 29.762 -0.025 0.000 1.411 79 H HN 0.201 nan 8.280 nan 0.000 0.556 80 G N 2.399 111.260 108.800 0.101 0.000 2.350 80 G HA2 -0.280 3.683 3.960 0.006 0.000 0.298 80 G HA3 -0.280 3.683 3.960 0.006 0.000 0.298 80 G C -0.051 174.801 174.900 -0.080 0.000 1.037 80 G CA 0.146 45.270 45.100 0.040 0.000 1.074 80 G HN 0.314 nan 8.290 nan 0.000 0.511 81 N N 0.384 119.073 118.700 -0.018 0.000 2.326 81 N HA 0.281 5.024 4.740 0.006 0.000 0.239 81 N C 0.924 176.391 175.510 -0.071 0.000 1.301 81 N CA 0.444 53.462 53.050 -0.054 0.000 0.909 81 N CB 0.453 38.930 38.487 -0.016 0.000 1.156 81 N HN 0.523 nan 8.380 nan 0.000 0.462 82 D N -1.806 118.549 120.400 -0.076 0.000 2.525 82 D HA 0.009 4.653 4.640 0.006 0.000 0.229 82 D C -0.569 175.700 176.300 -0.053 0.000 1.202 82 D CA -0.212 53.739 54.000 -0.081 0.000 0.828 82 D CB -0.318 40.430 40.800 -0.087 0.000 1.008 82 D HN 0.214 nan 8.370 nan 0.000 0.493 83 D N 1.036 121.415 120.400 -0.035 0.000 2.428 83 D HA 0.155 4.798 4.640 0.006 0.000 0.221 83 D C 1.267 177.557 176.300 -0.016 0.000 1.123 83 D CA -0.446 53.542 54.000 -0.021 0.000 0.869 83 D CB 0.811 41.604 40.800 -0.013 0.000 1.032 83 D HN 0.073 nan 8.370 nan 0.000 0.506 84 I N 2.410 122.969 120.570 -0.018 0.000 2.252 84 I HA -0.228 3.945 4.170 0.006 0.000 0.245 84 I C 1.651 177.765 176.117 -0.005 0.000 1.102 84 I CA 0.620 61.912 61.300 -0.014 0.000 1.385 84 I CB 0.077 38.069 38.000 -0.014 0.000 1.064 84 I HN 0.307 nan 8.210 nan 0.000 0.414 85 D N 1.130 121.528 120.400 -0.004 0.000 2.123 85 D HA -0.158 4.485 4.640 0.006 0.000 0.196 85 D C 2.264 178.566 176.300 0.003 0.000 0.992 85 D CA 1.438 55.437 54.000 -0.001 0.000 0.833 85 D CB -0.145 40.654 40.800 -0.003 0.000 0.954 85 D HN 0.353 nan 8.370 nan 0.000 0.455 86 I N 1.065 121.639 120.570 0.006 0.000 2.163 86 I HA -0.229 3.944 4.170 0.006 0.000 0.240 86 I C 2.536 178.669 176.117 0.027 0.000 1.081 86 I CA 0.942 62.252 61.300 0.016 0.000 1.353 86 I CB -0.256 37.755 38.000 0.018 0.000 1.054 86 I HN -0.084 nan 8.210 nan 0.000 0.407 87 A N 0.732 123.569 122.820 0.027 0.000 1.908 87 A HA -0.248 4.075 4.320 0.006 0.000 0.218 87 A C 2.249 179.853 177.584 0.033 0.000 1.181 87 A CA 1.709 53.770 52.037 0.040 0.000 0.627 87 A CB -0.857 18.161 19.000 0.031 0.000 0.818 87 A HN 0.386 nan 8.150 nan 0.000 0.445 88 L N -0.368 120.865 121.223 0.016 0.000 2.046 88 L HA -0.034 4.309 4.340 0.006 0.000 0.208 88 L C 2.710 179.585 176.870 0.008 0.000 1.077 88 L CA 2.145 56.990 54.840 0.009 0.000 0.747 88 L CB -0.928 41.131 42.059 0.001 0.000 0.896 88 L HN 0.354 nan 8.230 nan 0.000 0.432 89 A N -0.782 122.042 122.820 0.008 0.000 1.902 89 A HA -0.230 4.094 4.320 0.006 0.000 0.217 89 A C 2.144 179.734 177.584 0.010 0.000 1.181 89 A CA 1.820 53.858 52.037 0.001 0.000 0.623 89 A CB -0.625 18.375 19.000 -0.000 0.000 0.818 89 A HN 0.606 nan 8.150 nan 0.000 0.443 90 E N -0.841 119.377 120.200 0.030 0.000 2.077 90 E HA -0.136 4.218 4.350 0.006 0.000 0.193 90 E C 2.075 178.706 176.600 0.052 0.000 0.989 90 E CA 1.609 58.041 56.400 0.052 0.000 0.800 90 E CB -0.358 29.388 29.700 0.076 0.000 0.746 90 E HN 0.605 nan 8.360 nan 0.000 0.452 91 T N 0.910 115.488 114.554 0.041 0.000 2.746 91 T HA -0.130 4.224 4.350 0.006 0.000 0.267 91 T C 1.811 176.517 174.700 0.010 0.000 1.039 91 T CA 1.067 63.186 62.100 0.032 0.000 1.142 91 T CB -0.145 68.740 68.868 0.028 0.000 0.866 91 T HN 0.123 nan 8.240 nan 0.000 0.444 92 R N 0.978 121.476 120.500 -0.003 0.000 2.091 92 R HA 0.007 4.351 4.340 0.006 0.000 0.238 92 R C 2.797 179.073 176.300 -0.040 0.000 1.136 92 R CA 1.314 57.399 56.100 -0.024 0.000 0.959 92 R CB -0.457 29.825 30.300 -0.030 0.000 0.856 92 R HN 0.366 nan 8.270 nan 0.000 0.437 93 A N 1.196 123.995 122.820 -0.035 0.000 1.930 93 A HA -0.065 4.258 4.320 0.006 0.000 0.217 93 A C 2.373 179.960 177.584 0.005 0.000 1.175 93 A CA 1.506 53.493 52.037 -0.084 0.000 0.627 93 A CB -0.567 18.398 19.000 -0.058 0.000 0.815 93 A HN 0.387 nan 8.150 nan 0.000 0.443 94 A N 0.104 122.983 122.820 0.098 0.000 1.883 94 A HA -0.120 4.204 4.320 0.006 0.000 0.217 94 A C 2.114 179.741 177.584 0.072 0.000 1.186 94 A CA 1.605 53.729 52.037 0.145 0.000 0.624 94 A CB -0.639 18.402 19.000 0.069 0.000 0.822 94 A HN 0.495 nan 8.150 nan 0.000 0.444 95 I N -0.265 120.308 120.570 0.005 0.000 2.226 95 I HA -0.294 3.880 4.170 0.006 0.000 0.245 95 I C 2.957 179.058 176.117 -0.028 0.000 1.100 95 I CA 1.120 62.403 61.300 -0.029 0.000 1.374 95 I CB -0.306 37.669 38.000 -0.041 0.000 1.057 95 I HN 0.360 nan 8.210 nan 0.000 0.413 96 A N -0.077 122.711 122.820 -0.054 0.000 1.933 96 A HA -0.234 4.089 4.320 0.006 0.000 0.218 96 A C 2.133 179.667 177.584 -0.082 0.000 1.175 96 A CA 1.445 53.423 52.037 -0.099 0.000 0.628 96 A CB -0.942 17.955 19.000 -0.172 0.000 0.814 96 A HN 0.402 nan 8.150 nan 0.000 0.444 97 Y N -0.802 119.465 120.300 -0.056 0.000 2.333 97 Y HA 0.130 4.683 4.550 0.006 0.000 0.290 97 Y C 2.047 177.912 175.900 -0.058 0.000 1.144 97 Y CA 1.052 59.118 58.100 -0.058 0.000 1.228 97 Y CB -0.136 38.285 38.460 -0.064 0.000 0.985 97 Y HN 0.496 nan 8.280 nan 0.000 0.542 98 G N -1.475 107.380 108.800 0.091 0.000 2.151 98 G HA2 -0.022 3.942 3.960 0.006 0.000 0.140 98 G HA3 -0.022 3.942 3.960 0.006 0.000 0.140 98 G C 0.138 175.017 174.900 -0.034 0.000 1.020 98 G CA -0.408 44.700 45.100 0.015 0.000 0.688 98 G HN 0.526 nan 8.290 nan 0.000 0.500 99 A N 0.315 123.109 122.820 -0.044 0.000 2.565 99 A HA 0.446 4.770 4.320 0.006 0.000 0.237 99 A C 1.265 178.721 177.584 -0.214 0.000 1.053 99 A CA 1.112 53.068 52.037 -0.134 0.000 0.755 99 A CB 0.295 19.213 19.000 -0.135 0.000 0.980 99 A HN 0.238 nan 8.150 nan 0.000 0.506 100 D N 1.313 121.523 120.400 -0.316 0.000 2.249 100 D HA 0.146 4.789 4.640 0.006 0.000 0.205 100 D C 0.907 176.786 176.300 -0.703 0.000 0.962 100 D CA 1.703 55.465 54.000 -0.398 0.000 0.860 100 D CB 0.265 40.864 40.800 -0.334 0.000 0.955 100 D HN 0.711 nan 8.370 nan 0.000 0.505 101 G N -0.315 107.809 108.800 -1.127 0.000 2.696 101 G HA2 0.496 4.460 3.960 0.006 0.000 0.295 101 G HA3 0.496 4.460 3.960 0.006 0.000 0.295 101 G C -1.525 172.850 174.900 -0.875 0.000 1.398 101 G CA -0.382 43.692 45.100 -1.710 0.000 0.920 101 G HN -0.069 nan 8.290 nan 0.000 0.492 102 V N 0.488 120.172 119.914 -0.384 0.000 2.531 102 V HA 0.722 4.846 4.120 0.006 0.000 0.301 102 V C 0.215 176.504 176.094 0.324 0.000 1.034 102 V CA -0.744 61.584 62.300 0.046 0.000 0.865 102 V CB 1.594 33.425 31.823 0.015 0.000 0.995 102 V HN 1.225 nan 8.190 nan 0.000 0.424 103 A N 4.573 127.640 122.820 0.411 0.000 2.280 103 A HA 0.713 5.036 4.320 0.006 0.000 0.320 103 A C -0.501 177.256 177.584 0.289 0.000 1.366 103 A CA -0.404 51.845 52.037 0.354 0.000 0.938 103 A CB 1.084 20.261 19.000 0.295 0.000 1.157 103 A HN 0.831 nan 8.150 nan 0.000 0.536 104 V N 4.529 124.593 119.914 0.250 0.000 2.481 104 V HA 0.426 4.549 4.120 0.006 0.000 0.286 104 V C -0.036 176.220 176.094 0.270 0.000 1.042 104 V CA -0.350 62.093 62.300 0.238 0.000 0.928 104 V CB 1.667 33.593 31.823 0.172 0.000 0.986 104 V HN 0.618 nan 8.190 nan 0.000 0.462 105 V N 7.783 127.874 119.914 0.295 0.000 2.455 105 V HA 0.196 4.319 4.120 0.006 0.000 0.273 105 V C 0.185 176.452 176.094 0.287 0.000 1.045 105 V CA -0.242 62.241 62.300 0.305 0.000 0.976 105 V CB 0.680 32.674 31.823 0.285 0.000 0.993 105 V HN 0.764 nan 8.190 nan 0.000 0.475 106 F N 8.663 128.727 119.950 0.190 0.000 2.563 106 F HA 0.260 4.790 4.527 0.006 0.000 0.363 106 F C -1.511 174.392 175.800 0.172 0.000 1.123 106 F CA -1.804 56.297 58.000 0.169 0.000 1.307 106 F CB 0.817 39.921 39.000 0.173 0.000 1.115 106 F HN 0.366 nan 8.300 nan 0.000 0.592 107 P HA -0.014 nan 4.420 nan 0.000 0.249 107 P C -0.460 176.832 177.300 -0.013 0.000 1.737 107 P CA 0.253 63.205 63.100 -0.248 0.000 1.128 107 P CB -0.865 30.640 31.700 -0.326 0.000 1.942 108 Y N 1.863 122.325 120.300 0.270 0.000 2.373 108 Y HA 0.055 4.608 4.550 0.005 0.000 0.293 108 Y C 2.117 178.129 175.900 0.188 0.000 1.129 108 Y CA 0.421 58.731 58.100 0.351 0.000 1.226 108 Y CB -0.956 37.667 38.460 0.271 0.000 1.000 108 Y HN -0.047 nan 8.280 nan 0.000 0.549 109 R N 0.885 121.231 120.500 -0.256 0.000 2.092 109 R HA -0.035 4.309 4.340 0.006 0.000 0.231 109 R C 2.581 178.877 176.300 -0.007 0.000 1.119 109 R CA 1.057 57.102 56.100 -0.092 0.000 0.970 109 R CB -0.487 29.688 30.300 -0.209 0.000 0.864 109 R HN 0.523 nan 8.270 nan 0.000 0.440 110 A N 1.290 124.090 122.820 -0.034 0.000 1.902 110 A HA -0.167 4.156 4.320 0.006 0.000 0.217 110 A C 2.070 179.697 177.584 0.071 0.000 1.181 110 A CA 1.076 53.111 52.037 -0.003 0.000 0.623 110 A CB -0.460 18.511 19.000 -0.049 0.000 0.818 110 A HN 0.237 nan 8.150 nan 0.000 0.443 111 L N -0.522 120.796 121.223 0.159 0.000 2.046 111 L HA -0.131 4.213 4.340 0.006 0.000 0.208 111 L C 2.470 179.436 176.870 0.159 0.000 1.077 111 L CA 2.191 57.166 54.840 0.225 0.000 0.747 111 L CB -0.486 41.821 42.059 0.414 0.000 0.896 111 L HN 0.446 nan 8.230 nan 0.000 0.432 112 M N -1.000 118.695 119.600 0.157 0.000 2.279 112 M HA -0.148 4.336 4.480 0.006 0.000 0.264 112 M C 2.014 178.364 176.300 0.082 0.000 1.062 112 M CA 1.626 56.998 55.300 0.121 0.000 1.099 112 M CB -0.480 32.202 32.600 0.138 0.000 1.394 112 M HN 0.426 nan 8.290 nan 0.000 0.426 113 A N -0.589 122.272 122.820 0.069 0.000 2.208 113 A HA 0.379 4.703 4.320 0.006 0.000 0.209 113 A C 1.733 179.345 177.584 0.046 0.000 1.161 113 A CA 0.922 52.987 52.037 0.047 0.000 0.782 113 A CB -0.488 18.529 19.000 0.030 0.000 0.816 113 A HN 0.632 nan 8.150 nan 0.000 0.477 114 G N -0.839 107.997 108.800 0.060 0.000 2.184 114 G HA2 -0.217 3.747 3.960 0.006 0.000 0.206 114 G HA3 -0.217 3.747 3.960 0.006 0.000 0.206 114 G C 0.041 174.975 174.900 0.058 0.000 0.995 114 G CA 0.085 45.219 45.100 0.056 0.000 0.651 114 G HN 0.502 nan 8.290 nan 0.000 0.511 115 N N 1.391 120.127 118.700 0.059 0.000 2.482 115 N HA 0.344 5.088 4.740 0.006 0.000 0.242 115 N C 1.209 176.771 175.510 0.087 0.000 1.100 115 N CA 0.127 53.210 53.050 0.054 0.000 0.946 115 N CB 0.542 39.047 38.487 0.029 0.000 1.227 115 N HN 0.582 nan 8.380 nan 0.000 0.508 116 E N 1.626 121.885 120.200 0.100 0.000 2.170 116 E HA -0.142 4.212 4.350 0.006 0.000 0.191 116 E C 0.943 177.636 176.600 0.155 0.000 0.981 116 E CA 0.473 56.967 56.400 0.157 0.000 0.830 116 E CB 0.275 30.053 29.700 0.130 0.000 0.775 116 E HN 0.522 nan 8.360 nan 0.000 0.470 117 Q N 1.154 121.010 119.800 0.094 0.000 2.119 117 Q HA -0.109 4.234 4.340 0.006 0.000 0.201 117 Q C 2.090 178.160 176.000 0.118 0.000 0.972 117 Q CA 0.942 56.803 55.803 0.097 0.000 0.847 117 Q CB -0.250 28.513 28.738 0.042 0.000 0.903 117 Q HN 0.169 nan 8.270 nan 0.000 0.433 118 V N -0.249 119.694 119.914 0.047 0.000 2.407 118 V HA -0.142 3.982 4.120 0.006 0.000 0.248 118 V C 1.848 177.897 176.094 -0.074 0.000 1.055 118 V CA 2.282 64.578 62.300 -0.006 0.000 1.049 118 V CB -0.810 30.989 31.823 -0.040 0.000 0.662 118 V HN 0.560 nan 8.190 nan 0.000 0.455 119 G N -1.288 107.423 108.800 -0.148 0.000 2.402 119 G HA2 -0.300 3.663 3.960 0.006 0.000 0.216 119 G HA3 -0.300 3.663 3.960 0.006 0.000 0.216 119 G C 1.534 176.397 174.900 -0.061 0.000 1.162 119 G CA 0.978 45.799 45.100 -0.464 0.000 0.777 119 G HN 0.561 nan 8.290 nan 0.000 0.539 120 F N 2.002 121.974 119.950 0.037 0.000 2.095 120 F HA -0.103 4.428 4.527 0.006 0.000 0.298 120 F C 2.251 178.073 175.800 0.036 0.000 1.104 120 F CA 2.073 60.126 58.000 0.087 0.000 1.232 120 F CB -0.028 39.023 39.000 0.085 0.000 0.987 120 F HN 0.084 nan 8.300 nan 0.000 0.475 121 D N 0.455 120.978 120.400 0.205 0.000 2.144 121 D HA -0.180 4.463 4.640 0.006 0.000 0.199 121 D C 2.322 178.600 176.300 -0.036 0.000 0.984 121 D CA 1.311 55.371 54.000 0.099 0.000 0.834 121 D CB -0.577 40.294 40.800 0.118 0.000 0.955 121 D HN 0.399 nan 8.370 nan 0.000 0.465 122 L N 0.247 121.433 121.223 -0.061 0.000 2.027 122 L HA -0.148 4.195 4.340 0.006 0.000 0.206 122 L C 2.228 179.055 176.870 -0.072 0.000 1.074 122 L CA 0.892 55.687 54.840 -0.075 0.000 0.745 122 L CB -0.082 41.907 42.059 -0.118 0.000 0.898 122 L HN -0.124 nan 8.230 nan 0.000 0.433 123 V N 0.256 120.117 119.914 -0.088 0.000 2.295 123 V HA -0.343 3.781 4.120 0.006 0.000 0.246 123 V C 2.573 178.598 176.094 -0.115 0.000 1.049 123 V CA 2.267 64.535 62.300 -0.054 0.000 1.024 123 V CB -0.684 31.143 31.823 0.007 0.000 0.648 123 V HN 0.490 nan 8.190 nan 0.000 0.447 124 K N 0.170 120.426 120.400 -0.239 0.000 2.063 124 K HA -0.199 4.125 4.320 0.006 0.000 0.208 124 K C 2.202 178.736 176.600 -0.110 0.000 1.048 124 K CA 1.602 57.742 56.287 -0.245 0.000 0.928 124 K CB -0.333 31.928 32.500 -0.397 0.000 0.713 124 K HN 0.428 nan 8.250 nan 0.000 0.442 125 A N 0.858 123.633 122.820 -0.076 0.000 1.877 125 A HA -0.191 4.133 4.320 0.006 0.000 0.216 125 A C 2.457 180.026 177.584 -0.026 0.000 1.186 125 A CA 1.765 53.781 52.037 -0.035 0.000 0.620 125 A CB -1.042 17.945 19.000 -0.022 0.000 0.822 125 A HN 0.580 nan 8.150 nan 0.000 0.443 126 C N -0.802 118.486 119.300 -0.021 0.000 2.429 126 C HA -0.037 4.427 4.460 0.006 0.000 0.277 126 C C 2.690 177.676 174.990 -0.006 0.000 1.262 126 C CA 1.425 60.442 59.018 -0.002 0.000 1.733 126 C CB -0.871 26.882 27.740 0.021 0.000 2.010 126 C HN 0.713 nan 8.230 nan 0.000 0.483 127 K N 1.665 122.055 120.400 -0.017 0.000 2.063 127 K HA -0.152 4.172 4.320 0.006 0.000 0.208 127 K C 1.769 178.357 176.600 -0.020 0.000 1.048 127 K CA 1.705 57.982 56.287 -0.017 0.000 0.928 127 K CB -0.462 32.018 32.500 -0.032 0.000 0.713 127 K HN 0.563 nan 8.250 nan 0.000 0.442 128 E N -0.385 119.800 120.200 -0.025 0.000 2.058 128 E HA -0.200 4.154 4.350 0.006 0.000 0.194 128 E C 1.972 178.562 176.600 -0.017 0.000 0.997 128 E CA 1.263 57.652 56.400 -0.019 0.000 0.801 128 E CB -0.258 29.432 29.700 -0.017 0.000 0.746 128 E HN 0.462 nan 8.360 nan 0.000 0.450 129 A N 0.691 123.500 122.820 -0.017 0.000 1.877 129 A HA -0.209 4.115 4.320 0.006 0.000 0.216 129 A C 2.442 180.011 177.584 -0.025 0.000 1.186 129 A CA 1.346 53.371 52.037 -0.019 0.000 0.620 129 A CB -0.881 18.110 19.000 -0.016 0.000 0.822 129 A HN 0.372 nan 8.150 nan 0.000 0.443 130 C N -1.173 118.112 119.300 -0.024 0.000 2.453 130 C HA 0.090 4.554 4.460 0.006 0.000 0.277 130 C C 3.351 178.320 174.990 -0.036 0.000 1.262 130 C CA 0.748 59.744 59.018 -0.035 0.000 1.718 130 C CB -1.317 26.405 27.740 -0.030 0.000 2.031 130 C HN 0.706 nan 8.230 nan 0.000 0.480 131 A N 0.578 123.382 122.820 -0.026 0.000 1.908 131 A HA -0.004 4.320 4.320 0.006 0.000 0.218 131 A C 2.336 179.906 177.584 -0.024 0.000 1.181 131 A CA 2.137 54.160 52.037 -0.023 0.000 0.627 131 A CB -0.908 18.082 19.000 -0.016 0.000 0.818 131 A HN 0.607 nan 8.150 nan 0.000 0.445 132 A N -0.771 122.035 122.820 -0.023 0.000 2.070 132 A HA 0.253 4.576 4.320 0.006 0.000 0.220 132 A C 2.072 179.640 177.584 -0.027 0.000 1.159 132 A CA 1.777 53.801 52.037 -0.022 0.000 0.656 132 A CB -0.538 18.450 19.000 -0.020 0.000 0.800 132 A HN 1.144 nan 8.150 nan 0.000 0.453 133 A N -1.275 121.524 122.820 -0.035 0.000 2.387 133 A HA 0.370 4.694 4.320 0.006 0.000 0.234 133 A C 0.574 178.129 177.584 -0.049 0.000 1.253 133 A CA 0.351 52.363 52.037 -0.042 0.000 0.894 133 A CB -0.635 18.337 19.000 -0.047 0.000 0.963 133 A HN 0.613 nan 8.150 nan 0.000 0.508 134 N N -1.320 117.352 118.700 -0.046 0.000 2.754 134 N HA -0.133 4.610 4.740 0.006 0.000 0.248 134 N C -0.652 174.814 175.510 -0.074 0.000 1.093 134 N CA 0.557 53.577 53.050 -0.049 0.000 0.699 134 N CB -1.308 37.154 38.487 -0.042 0.000 1.016 134 N HN 0.230 nan 8.380 nan 0.000 0.552 135 V N 1.145 121.006 119.914 -0.088 0.000 2.459 135 V HA 0.395 4.519 4.120 0.006 0.000 0.295 135 V C 0.664 176.679 176.094 -0.132 0.000 1.029 135 V CA -0.752 61.461 62.300 -0.145 0.000 0.874 135 V CB 1.788 33.521 31.823 -0.150 0.000 0.985 135 V HN 0.141 nan 8.190 nan 0.000 0.438 136 L N 4.649 125.760 121.223 -0.188 0.000 2.439 136 L HA 0.371 4.715 4.340 0.006 0.000 0.269 136 L C -0.385 176.475 176.870 -0.017 0.000 1.179 136 L CA -0.184 54.628 54.840 -0.046 0.000 0.828 136 L CB 0.904 43.043 42.059 0.134 0.000 1.106 136 L HN 0.467 nan 8.230 nan 0.000 0.467 137 L N 2.380 123.695 121.223 0.155 0.000 2.319 137 L HA 0.437 4.781 4.340 0.006 0.000 0.281 137 L C -0.387 176.693 176.870 0.350 0.000 1.005 137 L CA 0.302 55.264 54.840 0.204 0.000 0.828 137 L CB 1.628 43.750 42.059 0.105 0.000 1.227 137 L HN 0.493 nan 8.230 nan 0.000 0.415 138 S N 3.300 119.273 115.700 0.456 0.000 2.608 138 S HA 0.776 5.249 4.470 0.006 0.000 0.291 138 S C -0.773 173.955 174.600 0.214 0.000 1.146 138 S CA -0.635 57.761 58.200 0.327 0.000 1.043 138 S CB 1.947 65.245 63.200 0.163 0.000 1.037 138 S HN 0.398 nan 8.310 nan 0.000 0.520 139 V N 3.146 123.152 119.914 0.154 0.000 2.407 139 V HA 0.406 4.529 4.120 0.006 0.000 0.291 139 V C -0.505 175.660 176.094 0.119 0.000 1.018 139 V CA -0.537 61.865 62.300 0.169 0.000 0.842 139 V CB 1.208 33.151 31.823 0.200 0.000 0.996 139 V HN 0.770 nan 8.190 nan 0.000 0.426 140 I N 6.084 126.746 120.570 0.152 0.000 2.337 140 I HA 0.278 4.451 4.170 0.006 0.000 0.291 140 I C 1.292 177.499 176.117 0.151 0.000 1.046 140 I CA -0.053 61.309 61.300 0.104 0.000 1.324 140 I CB 1.224 39.312 38.000 0.145 0.000 1.409 140 I HN 0.734 nan 8.210 nan 0.000 0.494 141 I N 1.793 122.392 120.570 0.048 0.000 3.603 141 I HA 0.260 4.433 4.170 0.006 0.000 0.297 141 I C 0.423 176.500 176.117 -0.067 0.000 1.269 141 I CA 0.080 61.389 61.300 0.016 0.000 1.361 141 I CB 0.008 37.919 38.000 -0.148 0.000 1.063 141 I HN 0.612 nan 8.210 nan 0.000 0.448 142 E N 2.361 122.474 120.200 -0.144 0.000 2.260 142 E HA -0.188 4.165 4.350 0.006 0.000 0.204 142 E C 1.062 177.483 176.600 -0.299 0.000 1.319 142 E CA 0.756 56.954 56.400 -0.335 0.000 0.679 142 E CB -1.478 27.722 29.700 -0.834 0.000 1.158 142 E HN 0.782 nan 8.360 nan 0.000 0.376 143 T N -2.801 111.663 114.554 -0.149 0.000 2.778 143 T HA -0.183 4.171 4.350 0.006 0.000 0.269 143 T C 1.903 176.552 174.700 -0.086 0.000 1.050 143 T CA 1.337 63.385 62.100 -0.088 0.000 1.137 143 T CB -0.304 68.550 68.868 -0.023 0.000 0.860 143 T HN 0.446 nan 8.240 nan 0.000 0.468 144 G N 0.823 109.561 108.800 -0.103 0.000 2.443 144 G HA2 -0.096 3.868 3.960 0.006 0.000 0.219 144 G HA3 -0.096 3.868 3.960 0.006 0.000 0.219 144 G C 1.693 176.544 174.900 -0.082 0.000 1.131 144 G CA 0.424 45.481 45.100 -0.072 0.000 0.775 144 G HN 0.462 nan 8.290 nan 0.000 0.547 145 E N -0.031 120.070 120.200 -0.165 0.000 2.201 145 E HA 0.161 4.515 4.350 0.006 0.000 0.193 145 E C 2.716 179.290 176.600 -0.043 0.000 0.957 145 E CA -0.122 56.209 56.400 -0.116 0.000 0.858 145 E CB -0.185 29.376 29.700 -0.231 0.000 0.816 145 E HN 0.371 nan 8.360 nan 0.000 0.475 146 L N 0.856 122.027 121.223 -0.087 0.000 1.989 146 L HA -0.249 4.095 4.340 0.006 0.000 0.211 146 L C 1.595 178.472 176.870 0.011 0.000 1.071 146 L CA 1.678 56.519 54.840 0.002 0.000 0.749 146 L CB -0.308 41.739 42.059 -0.019 0.000 0.890 146 L HN 0.143 nan 8.230 nan 0.000 0.431 147 K N -1.914 118.480 120.400 -0.009 0.000 8.070 147 K HA -0.223 4.101 4.320 0.006 0.000 0.487 147 K C 0.101 176.705 176.600 0.007 0.000 0.363 147 K CA 1.970 58.258 56.287 0.002 0.000 1.957 147 K CB -1.351 31.156 32.500 0.012 0.000 0.676 147 K HN 0.290 nan 8.250 nan 0.000 0.908 148 D N 1.286 121.694 120.400 0.013 0.000 2.389 148 D HA 0.019 4.663 4.640 0.006 0.000 0.247 148 D C 1.040 177.344 176.300 0.006 0.000 1.128 148 D CA 0.271 54.278 54.000 0.012 0.000 0.884 148 D CB 1.355 42.166 40.800 0.019 0.000 1.194 148 D HN 0.263 nan 8.370 nan 0.000 0.441 149 E N 2.150 122.351 120.200 0.003 0.000 2.086 149 E HA -0.296 4.058 4.350 0.006 0.000 0.200 149 E C 1.657 178.256 176.600 -0.003 0.000 1.012 149 E CA 1.489 57.888 56.400 -0.003 0.000 0.812 149 E CB 0.134 29.831 29.700 -0.006 0.000 0.743 149 E HN 0.541 nan 8.360 nan 0.000 0.453 150 A N 0.787 123.609 122.820 0.003 0.000 1.902 150 A HA -0.158 4.166 4.320 0.006 0.000 0.217 150 A C 2.215 179.803 177.584 0.008 0.000 1.181 150 A CA 1.222 53.262 52.037 0.005 0.000 0.623 150 A CB -0.616 18.390 19.000 0.011 0.000 0.818 150 A HN 0.316 nan 8.150 nan 0.000 0.443 151 L N -0.706 120.525 121.223 0.013 0.000 2.056 151 L HA -0.152 4.192 4.340 0.006 0.000 0.207 151 L C 2.458 179.321 176.870 -0.013 0.000 1.078 151 L CA 1.107 55.957 54.840 0.017 0.000 0.749 151 L CB -0.447 41.635 42.059 0.037 0.000 0.901 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 I N -0.627 119.933 120.570 -0.017 0.000 2.179 152 I HA -0.300 3.874 4.170 0.006 0.000 0.242 152 I C 2.758 178.849 176.117 -0.043 0.000 1.088 152 I CA 1.263 62.542 61.300 -0.035 0.000 1.357 152 I CB -0.313 37.676 38.000 -0.019 0.000 1.051 152 I HN 0.181 nan 8.210 nan 0.000 0.409 153 R N 0.598 121.082 120.500 -0.026 0.000 2.083 153 R HA -0.224 4.120 4.340 0.006 0.000 0.237 153 R C 2.351 178.636 176.300 -0.025 0.000 1.137 153 R CA 1.502 57.589 56.100 -0.022 0.000 0.951 153 R CB -0.321 29.972 30.300 -0.012 0.000 0.851 153 R HN 0.108 nan 8.270 nan 0.000 0.434 154 K N 0.906 121.294 120.400 -0.020 0.000 2.026 154 K HA -0.062 4.261 4.320 0.006 0.000 0.208 154 K C 1.871 178.435 176.600 -0.060 0.000 1.048 154 K CA 1.755 58.038 56.287 -0.007 0.000 0.929 154 K CB -0.452 32.062 32.500 0.025 0.000 0.713 154 K HN 0.149 nan 8.250 nan 0.000 0.439 155 A N 0.024 122.746 122.820 -0.164 0.000 1.908 155 A HA -0.161 4.163 4.320 0.006 0.000 0.218 155 A C 2.281 179.633 177.584 -0.386 0.000 1.181 155 A CA 2.294 54.038 52.037 -0.489 0.000 0.627 155 A CB -0.922 17.713 19.000 -0.608 0.000 0.818 155 A HN 0.388 nan 8.150 nan 0.000 0.445 156 S N -0.694 114.897 115.700 -0.181 0.000 2.356 156 S HA -0.198 4.276 4.470 0.006 0.000 0.223 156 S C 1.986 176.576 174.600 -0.017 0.000 1.032 156 S CA 1.437 59.592 58.200 -0.075 0.000 1.005 156 S CB -0.335 62.853 63.200 -0.020 0.000 0.867 156 S HN 0.773 nan 8.310 nan 0.000 0.449 157 E N 1.071 121.271 120.200 -0.000 0.000 2.038 157 E HA -0.172 4.182 4.350 0.006 0.000 0.195 157 E C 2.009 178.669 176.600 0.101 0.000 1.000 157 E CA 1.276 57.705 56.400 0.048 0.000 0.803 157 E CB -0.271 29.456 29.700 0.044 0.000 0.750 157 E HN 0.492 nan 8.360 nan 0.000 0.448 158 I N 0.945 121.586 120.570 0.118 0.000 2.163 158 I HA -0.291 3.883 4.170 0.006 0.000 0.243 158 I C 2.624 178.904 176.117 0.272 0.000 1.085 158 I CA 1.269 62.727 61.300 0.264 0.000 1.347 158 I CB -0.304 37.913 38.000 0.361 0.000 1.044 158 I HN 0.103 nan 8.210 nan 0.000 0.408 159 S N 0.830 116.631 115.700 0.168 0.000 2.370 159 S HA -0.146 4.328 4.470 0.006 0.000 0.226 159 S C 2.012 176.676 174.600 0.106 0.000 1.033 159 S CA 1.379 59.675 58.200 0.161 0.000 1.011 159 S CB -0.372 62.887 63.200 0.098 0.000 0.852 159 S HN 0.335 nan 8.310 nan 0.000 0.457 160 I N 1.315 121.942 120.570 0.095 0.000 2.226 160 I HA -0.199 3.975 4.170 0.006 0.000 0.245 160 I C 2.369 178.545 176.117 0.099 0.000 1.100 160 I CA 1.197 62.548 61.300 0.085 0.000 1.374 160 I CB -0.256 37.792 38.000 0.080 0.000 1.057 160 I HN 0.209 nan 8.210 nan 0.000 0.413 161 K N 0.771 121.264 120.400 0.156 0.000 2.147 161 K HA -0.118 4.205 4.320 0.006 0.000 0.205 161 K C 1.991 178.713 176.600 0.203 0.000 1.049 161 K CA 1.468 57.897 56.287 0.236 0.000 0.936 161 K CB -0.190 32.522 32.500 0.354 0.000 0.722 161 K HN 0.319 nan 8.250 nan 0.000 0.446 162 A N 0.058 122.874 122.820 -0.006 0.000 2.208 162 A HA 0.184 4.507 4.320 0.006 0.000 0.209 162 A C 1.287 178.753 177.584 -0.197 0.000 1.161 162 A CA 0.926 52.702 52.037 -0.435 0.000 0.782 162 A CB 0.047 18.664 19.000 -0.638 0.000 0.816 162 A HN 0.410 nan 8.150 nan 0.000 0.477 163 G N -2.124 106.646 108.800 -0.051 0.000 2.148 163 G HA2 0.219 4.182 3.960 0.006 0.000 0.157 163 G HA3 0.219 4.182 3.960 0.006 0.000 0.157 163 G C 0.315 175.218 174.900 0.005 0.000 1.012 163 G CA -0.036 45.053 45.100 -0.019 0.000 0.677 163 G HN 1.449 nan 8.290 nan 0.000 0.506 164 A N 0.343 123.180 122.820 0.029 0.000 2.567 164 A HA 0.454 4.777 4.320 0.006 0.000 0.240 164 A C 1.242 178.839 177.584 0.023 0.000 1.053 164 A CA 1.098 53.168 52.037 0.056 0.000 0.755 164 A CB 0.281 19.332 19.000 0.085 0.000 0.978 164 A HN 0.241 nan 8.150 nan 0.000 0.507 165 D N 0.474 120.882 120.400 0.013 0.000 2.271 165 D HA 0.069 4.713 4.640 0.006 0.000 0.206 165 D C -0.072 175.992 176.300 -0.392 0.000 0.967 165 D CA 1.446 55.355 54.000 -0.152 0.000 0.867 165 D CB 0.080 40.807 40.800 -0.121 0.000 0.960 165 D HN 0.795 nan 8.370 nan 0.000 0.509 166 H N -1.202 117.892 119.070 0.039 0.000 2.961 166 H HA 0.482 5.042 4.556 0.007 0.000 0.371 166 H C -0.433 174.889 175.328 -0.010 0.000 1.190 166 H CA -0.879 55.156 56.048 -0.022 0.000 1.138 166 H CB 2.078 31.754 29.762 -0.143 0.000 1.816 166 H HN -0.171 nan 8.280 nan 0.000 0.551 167 I N -0.442 120.202 120.570 0.123 0.000 2.474 167 I HA 0.784 4.958 4.170 0.006 0.000 0.294 167 I C -1.144 174.932 176.117 -0.067 0.000 1.005 167 I CA -1.141 60.203 61.300 0.073 0.000 1.113 167 I CB 1.828 39.901 38.000 0.122 0.000 1.289 167 I HN 0.204 nan 8.210 nan 0.000 0.436 168 V N 3.974 123.810 119.914 -0.130 0.000 2.656 168 V HA 0.290 4.413 4.120 0.006 0.000 0.307 168 V C 1.180 177.158 176.094 -0.193 0.000 1.051 168 V CA -0.017 62.096 62.300 -0.311 0.000 0.893 168 V CB 1.738 33.384 31.823 -0.295 0.000 0.999 168 V HN 0.989 nan 8.190 nan 0.000 0.426 169 T N 0.631 115.034 114.554 -0.252 0.000 2.708 169 T HA -0.002 4.352 4.350 0.006 0.000 0.266 169 T C 0.672 175.311 174.700 -0.102 0.000 1.037 169 T CA 1.184 63.223 62.100 -0.101 0.000 1.146 169 T CB 0.014 68.841 68.868 -0.068 0.000 0.865 169 T HN 0.615 nan 8.240 nan 0.000 0.435 170 S N -0.173 115.451 115.700 -0.127 0.000 2.596 170 S HA 0.480 4.954 4.470 0.006 0.000 0.270 170 S C 0.844 175.423 174.600 -0.035 0.000 1.155 170 S CA -0.301 57.847 58.200 -0.087 0.000 0.827 170 S CB 1.852 65.005 63.200 -0.079 0.000 1.130 170 S HN 0.523 nan 8.310 nan 0.000 0.467 171 T N -1.558 112.993 114.554 -0.004 0.000 3.054 171 T HA 0.324 4.678 4.350 0.006 0.000 0.259 171 T C 1.523 176.308 174.700 0.141 0.000 1.092 171 T CA 0.891 63.052 62.100 0.100 0.000 1.121 171 T CB -0.478 68.276 68.868 -0.189 0.000 0.912 171 T HN 1.847 nan 8.240 nan 0.000 0.489 172 G N 1.779 110.605 108.800 0.042 0.000 2.148 172 G HA2 -0.235 3.729 3.960 0.006 0.000 0.254 172 G HA3 -0.235 3.729 3.960 0.006 0.000 0.254 172 G C 0.651 175.578 174.900 0.045 0.000 0.981 172 G CA 0.378 45.510 45.100 0.053 0.000 0.670 172 G HN 0.529 nan 8.290 nan 0.000 0.528 173 K N -0.356 120.037 120.400 -0.012 0.000 2.469 173 K HA 0.438 4.761 4.320 0.006 0.000 0.204 173 K C 0.806 177.383 176.600 -0.039 0.000 1.047 173 K CA 0.750 57.013 56.287 -0.040 0.000 1.072 173 K CB 0.958 33.368 32.500 -0.150 0.000 0.863 173 K HN 0.965 nan 8.250 nan 0.000 0.530 174 V N -4.146 115.752 119.914 -0.026 0.000 3.181 174 V HA 0.694 4.817 4.120 0.006 0.000 0.314 174 V C 1.319 177.414 176.094 0.001 0.000 1.173 174 V CA -0.538 61.758 62.300 -0.007 0.000 1.052 174 V CB 1.370 33.181 31.823 -0.020 0.000 1.123 174 V HN -0.095 nan 8.190 nan 0.000 0.454 175 A N 0.288 123.113 122.820 0.009 0.000 1.902 175 A HA 0.201 4.524 4.320 0.006 0.000 0.217 175 A C 0.987 178.576 177.584 0.009 0.000 1.181 175 A CA 1.858 53.903 52.037 0.013 0.000 0.623 175 A CB -0.494 18.516 19.000 0.017 0.000 0.818 175 A HN 1.049 nan 8.150 nan 0.000 0.443 176 V N -0.953 118.960 119.914 -0.001 0.000 2.495 176 V HA 0.615 4.739 4.120 0.006 0.000 0.298 176 V C 0.827 176.915 176.094 -0.010 0.000 1.031 176 V CA -0.226 62.075 62.300 0.001 0.000 0.871 176 V CB 1.126 32.950 31.823 0.003 0.000 0.988 176 V HN 0.468 nan 8.190 nan 0.000 0.432 177 G N 2.482 111.286 108.800 0.005 0.000 2.940 177 G HA2 0.674 4.638 3.960 0.006 0.000 0.164 177 G HA3 0.674 4.638 3.960 0.006 0.000 0.164 177 G C 0.128 175.039 174.900 0.019 0.000 1.326 177 G CA -0.151 44.947 45.100 -0.004 0.000 1.020 177 G HN 1.029 nan 8.290 nan 0.000 0.586 178 A N -0.235 122.595 122.820 0.017 0.000 2.531 178 A HA 0.528 4.852 4.320 0.006 0.000 0.236 178 A C 0.724 178.432 177.584 0.206 0.000 1.062 178 A CA 0.973 53.054 52.037 0.073 0.000 0.760 178 A CB -0.463 18.501 19.000 -0.061 0.000 0.995 178 A HN 1.458 nan 8.150 nan 0.000 0.501 179 T N -0.187 114.521 114.554 0.256 0.000 2.907 179 T HA 0.621 4.975 4.350 0.006 0.000 0.292 179 T C -2.404 172.492 174.700 0.326 0.000 1.043 179 T CA -1.747 60.508 62.100 0.257 0.000 1.003 179 T CB 1.824 70.765 68.868 0.123 0.000 1.084 179 T HN 0.212 nan 8.240 nan 0.000 0.483 180 P HA -0.097 nan 4.420 nan 0.000 0.217 180 P C 1.318 178.652 177.300 0.057 0.000 1.148 180 P CA 0.973 64.069 63.100 -0.008 0.000 0.828 180 P CB 0.235 31.830 31.700 -0.174 0.000 0.783 181 E N -0.146 120.083 120.200 0.048 0.000 2.047 181 E HA -0.153 4.201 4.350 0.006 0.000 0.191 181 E C 2.019 178.641 176.600 0.037 0.000 0.987 181 E CA 1.735 58.149 56.400 0.024 0.000 0.799 181 E CB -0.265 29.445 29.700 0.016 0.000 0.752 181 E HN 0.235 nan 8.360 nan 0.000 0.449 182 S N 0.423 116.170 115.700 0.078 0.000 2.383 182 S HA -0.041 4.433 4.470 0.006 0.000 0.227 182 S C 2.209 176.862 174.600 0.088 0.000 1.026 182 S CA 0.863 59.108 58.200 0.075 0.000 0.981 182 S CB -0.212 63.038 63.200 0.084 0.000 0.818 182 S HN 0.370 nan 8.310 nan 0.000 0.472 183 A N 2.543 125.468 122.820 0.176 0.000 1.877 183 A HA -0.072 4.252 4.320 0.006 0.000 0.216 183 A C 2.351 179.800 177.584 -0.226 0.000 1.186 183 A CA 1.625 53.711 52.037 0.082 0.000 0.620 183 A CB -0.851 18.431 19.000 0.470 0.000 0.822 183 A HN 0.589 nan 8.150 nan 0.000 0.443 184 R N -0.332 120.118 120.500 -0.084 0.000 2.091 184 R HA -0.115 4.229 4.340 0.006 0.000 0.238 184 R C 1.967 178.182 176.300 -0.140 0.000 1.136 184 R CA 1.815 57.839 56.100 -0.127 0.000 0.959 184 R CB -0.440 29.812 30.300 -0.079 0.000 0.856 184 R HN 0.566 nan 8.270 nan 0.000 0.437 185 I N 0.437 120.953 120.570 -0.090 0.000 2.163 185 I HA -0.351 3.823 4.170 0.006 0.000 0.243 185 I C 2.478 178.543 176.117 -0.087 0.000 1.085 185 I CA 1.598 62.856 61.300 -0.071 0.000 1.347 185 I CB -0.195 37.784 38.000 -0.035 0.000 1.044 185 I HN 0.278 nan 8.210 nan 0.000 0.408 186 M N -0.597 118.938 119.600 -0.108 0.000 2.117 186 M HA -0.232 4.252 4.480 0.006 0.000 0.262 186 M C 2.453 178.669 176.300 -0.139 0.000 1.065 186 M CA 1.909 57.157 55.300 -0.087 0.000 1.114 186 M CB -0.351 32.260 32.600 0.018 0.000 1.361 186 M HN 0.231 nan 8.290 nan 0.000 0.408 187 M N -0.379 119.034 119.600 -0.312 0.000 2.229 187 M HA -0.181 4.303 4.480 0.006 0.000 0.264 187 M C 1.821 178.076 176.300 -0.075 0.000 1.063 187 M CA 1.533 56.729 55.300 -0.173 0.000 1.114 187 M CB -0.391 32.056 32.600 -0.254 0.000 1.387 187 M HN 0.257 nan 8.290 nan 0.000 0.420 188 E N -0.309 119.810 120.200 -0.136 0.000 2.110 188 E HA -0.176 4.178 4.350 0.006 0.000 0.193 188 E C 1.971 178.543 176.600 -0.046 0.000 0.988 188 E CA 1.316 57.647 56.400 -0.115 0.000 0.804 188 E CB -0.067 29.568 29.700 -0.108 0.000 0.745 188 E HN 0.304 nan 8.360 nan 0.000 0.458 189 V N 1.382 121.281 119.914 -0.024 0.000 2.295 189 V HA -0.275 3.849 4.120 0.006 0.000 0.246 189 V C 2.230 178.349 176.094 0.042 0.000 1.049 189 V CA 1.569 63.873 62.300 0.007 0.000 1.024 189 V CB -0.413 31.416 31.823 0.009 0.000 0.648 189 V HN 0.280 nan 8.190 nan 0.000 0.447 190 I N -0.285 120.331 120.570 0.076 0.000 2.151 190 I HA -0.309 3.865 4.170 0.006 0.000 0.243 190 I C 2.778 178.977 176.117 0.137 0.000 1.080 190 I CA 2.072 63.439 61.300 0.113 0.000 1.339 190 I CB -0.499 37.583 38.000 0.137 0.000 1.039 190 I HN 0.253 nan 8.210 nan 0.000 0.409 191 R N 1.025 121.642 120.500 0.196 0.000 2.080 191 R HA -0.214 4.130 4.340 0.006 0.000 0.236 191 R C 1.908 178.235 176.300 0.045 0.000 1.137 191 R CA 2.314 58.497 56.100 0.140 0.000 0.943 191 R CB -0.285 29.958 30.300 -0.094 0.000 0.846 191 R HN 0.290 nan 8.270 nan 0.000 0.431 192 D N 0.278 120.684 120.400 0.011 0.000 2.144 192 D HA -0.163 4.480 4.640 0.006 0.000 0.199 192 D C 1.798 178.109 176.300 0.019 0.000 0.984 192 D CA 1.391 55.392 54.000 0.001 0.000 0.834 192 D CB -0.095 40.700 40.800 -0.010 0.000 0.955 192 D HN 0.359 nan 8.370 nan 0.000 0.465 193 M N -0.726 118.894 119.600 0.034 0.000 2.595 193 M HA 0.114 4.598 4.480 0.006 0.000 0.248 193 M C 0.971 177.296 176.300 0.043 0.000 1.119 193 M CA 0.488 55.812 55.300 0.039 0.000 1.079 193 M CB 0.388 33.017 32.600 0.049 0.000 1.472 193 M HN 0.048 nan 8.290 nan 0.000 0.501 194 G N 1.528 110.356 108.800 0.046 0.000 2.273 194 G HA2 -0.208 3.756 3.960 0.006 0.000 0.280 194 G HA3 -0.208 3.756 3.960 0.006 0.000 0.280 194 G C 0.362 175.292 174.900 0.050 0.000 1.047 194 G CA 0.387 45.515 45.100 0.047 0.000 0.869 194 G HN 0.581 nan 8.290 nan 0.000 0.502 195 V N -2.031 117.916 119.914 0.055 0.000 3.121 195 V HA 0.416 4.539 4.120 0.006 0.000 0.344 195 V C 1.798 177.935 176.094 0.072 0.000 1.390 195 V CA 0.896 63.234 62.300 0.063 0.000 1.177 195 V CB 0.634 32.497 31.823 0.067 0.000 1.163 195 V HN 0.492 nan 8.190 nan 0.000 0.484 196 E N 1.987 122.198 120.200 0.018 0.000 2.265 196 E HA -0.244 4.110 4.350 0.006 0.000 0.196 196 E C 1.477 178.220 176.600 0.239 0.000 0.996 196 E CA 1.400 57.777 56.400 -0.039 0.000 0.832 196 E CB -0.248 29.115 29.700 -0.562 0.000 0.756 196 E HN 0.719 nan 8.360 nan 0.000 0.491 197 K N 0.583 121.082 120.400 0.165 0.000 2.217 197 K HA -0.035 4.288 4.320 0.006 0.000 0.202 197 K C 1.947 178.732 176.600 0.308 0.000 1.051 197 K CA 1.723 58.137 56.287 0.211 0.000 0.952 197 K CB 0.002 32.576 32.500 0.124 0.000 0.736 197 K HN 0.348 nan 8.250 nan 0.000 0.453 198 T N -2.850 111.816 114.554 0.187 0.000 3.010 198 T HA 0.204 4.557 4.350 0.006 0.000 0.257 198 T C 0.311 175.019 174.700 0.014 0.000 1.020 198 T CA -0.456 61.692 62.100 0.080 0.000 0.938 198 T CB 0.435 69.332 68.868 0.048 0.000 1.049 198 T HN -0.190 nan 8.240 nan 0.000 0.522 199 V N 1.449 121.423 119.914 0.100 0.000 2.531 199 V HA 0.790 4.914 4.120 0.006 0.000 0.301 199 V C 0.622 176.828 176.094 0.187 0.000 1.034 199 V CA -0.852 61.483 62.300 0.058 0.000 0.865 199 V CB 1.375 33.251 31.823 0.088 0.000 0.995 199 V HN 0.512 nan 8.190 nan 0.000 0.424 200 G N 2.380 111.185 108.800 0.008 0.000 2.531 200 G HA2 0.714 4.678 3.960 0.006 0.000 0.313 200 G HA3 0.714 4.678 3.960 0.006 0.000 0.313 200 G C -1.576 173.491 174.900 0.278 0.000 1.238 200 G CA -0.447 44.739 45.100 0.144 0.000 0.994 200 G HN 0.514 nan 8.290 nan 0.000 0.493 201 F N -0.505 119.460 119.950 0.026 0.000 2.565 201 F HA 0.730 5.261 4.527 0.007 0.000 0.313 201 F C -0.900 174.530 175.800 -0.617 0.000 1.091 201 F CA -1.439 56.466 58.000 -0.158 0.000 0.915 201 F CB 1.866 40.883 39.000 0.028 0.000 1.208 201 F HN 0.244 nan 8.300 nan 0.000 0.453 202 I N 7.421 127.025 120.570 -1.608 0.000 2.476 202 I HA 0.317 4.490 4.170 0.006 0.000 0.281 202 I C -2.587 172.569 176.117 -1.600 0.000 1.040 202 I CA -1.949 58.434 61.300 -1.527 0.000 1.094 202 I CB 2.065 39.425 38.000 -1.067 0.000 1.219 202 I HN 0.338 nan 8.210 nan 0.000 0.450 203 P HA 0.395 nan 4.420 nan 0.000 0.281 203 P C -0.925 176.030 177.300 -0.575 0.000 1.252 203 P CA -0.072 62.503 63.100 -0.875 0.000 0.778 203 P CB 1.840 33.003 31.700 -0.895 0.000 0.895 204 A N 2.241 124.822 122.820 -0.398 0.000 2.587 204 A HA 0.819 5.143 4.320 0.006 0.000 0.293 204 A C -0.073 177.423 177.584 -0.146 0.000 1.087 204 A CA -0.412 51.463 52.037 -0.270 0.000 0.692 204 A CB 1.149 19.957 19.000 -0.321 0.000 1.291 204 A HN 0.817 nan 8.150 nan 0.000 0.407 205 G N -0.355 108.397 108.800 -0.079 0.000 3.421 205 G HA2 0.445 4.408 3.960 0.006 0.000 0.656 205 G HA3 0.445 4.408 3.960 0.006 0.000 0.656 205 G C 1.413 176.311 174.900 -0.002 0.000 1.007 205 G CA 0.909 45.994 45.100 -0.026 0.000 0.811 205 G HN 2.901 nan 8.290 nan 0.000 0.433 206 G N -0.525 108.284 108.800 0.015 0.000 2.166 206 G HA2 -0.017 3.946 3.960 0.006 0.000 0.260 206 G HA3 -0.017 3.946 3.960 0.006 0.000 0.260 206 G C 0.636 175.569 174.900 0.055 0.000 0.986 206 G CA 0.746 45.867 45.100 0.034 0.000 0.683 206 G HN 1.992 nan 8.290 nan 0.000 0.527 207 V N 0.255 120.196 119.914 0.045 0.000 2.387 207 V HA 0.403 4.527 4.120 0.006 0.000 0.260 207 V C 1.382 177.495 176.094 0.030 0.000 1.054 207 V CA 0.625 62.974 62.300 0.081 0.000 0.967 207 V CB 0.903 32.764 31.823 0.064 0.000 1.036 207 V HN 0.455 nan 8.190 nan 0.000 0.481 208 R N 1.874 122.395 120.500 0.036 0.000 2.435 208 R HA 0.153 4.497 4.340 0.006 0.000 0.221 208 R C 0.739 177.030 176.300 -0.014 0.000 0.885 208 R CA 0.412 56.515 56.100 0.005 0.000 1.018 208 R CB 1.010 31.320 30.300 0.017 0.000 1.259 208 R HN 0.764 nan 8.270 nan 0.000 0.597 209 T N -3.515 111.034 114.554 -0.009 0.000 2.908 209 T HA 0.561 4.914 4.350 0.006 0.000 0.290 209 T C 1.065 175.735 174.700 -0.050 0.000 1.034 209 T CA -0.381 61.704 62.100 -0.024 0.000 1.010 209 T CB 2.210 71.074 68.868 -0.007 0.000 1.068 209 T HN -0.004 nan 8.240 nan 0.000 0.481 210 A N 1.264 124.050 122.820 -0.057 0.000 1.917 210 A HA -0.100 4.224 4.320 0.006 0.000 0.219 210 A C 2.029 179.587 177.584 -0.042 0.000 1.182 210 A CA 2.053 54.050 52.037 -0.067 0.000 0.633 210 A CB -1.080 17.892 19.000 -0.048 0.000 0.819 210 A HN 0.934 nan 8.150 nan 0.000 0.448 211 E N -0.137 120.048 120.200 -0.024 0.000 2.106 211 E HA -0.127 4.226 4.350 0.006 0.000 0.192 211 E C 1.964 178.559 176.600 -0.007 0.000 0.984 211 E CA 1.391 57.782 56.400 -0.015 0.000 0.806 211 E CB -0.200 29.491 29.700 -0.015 0.000 0.750 211 E HN 0.771 nan 8.360 nan 0.000 0.458 212 E N 0.294 120.500 120.200 0.010 0.000 2.051 212 E HA -0.179 4.175 4.350 0.006 0.000 0.192 212 E C 2.079 178.780 176.600 0.168 0.000 0.991 212 E CA 1.026 57.457 56.400 0.053 0.000 0.799 212 E CB -0.182 29.597 29.700 0.131 0.000 0.748 212 E HN 0.281 nan 8.360 nan 0.000 0.449 213 A N 1.163 124.039 122.820 0.094 0.000 1.940 213 A HA -0.300 4.024 4.320 0.006 0.000 0.219 213 A C 2.124 179.839 177.584 0.218 0.000 1.176 213 A CA 1.761 53.823 52.037 0.041 0.000 0.631 213 A CB -0.569 18.118 19.000 -0.522 0.000 0.814 213 A HN 0.250 nan 8.150 nan 0.000 0.446 214 Q N -0.528 119.323 119.800 0.086 0.000 2.084 214 Q HA -0.239 4.105 4.340 0.006 0.000 0.202 214 Q C 2.337 178.387 176.000 0.084 0.000 0.978 214 Q CA 2.557 58.407 55.803 0.077 0.000 0.844 214 Q CB -0.334 28.418 28.738 0.023 0.000 0.898 214 Q HN 0.641 nan 8.270 nan 0.000 0.426 215 K N -0.197 120.225 120.400 0.036 0.000 2.057 215 K HA -0.179 4.144 4.320 0.006 0.000 0.206 215 K C 1.677 178.276 176.600 -0.001 0.000 1.050 215 K CA 1.608 57.867 56.287 -0.047 0.000 0.935 215 K CB -1.278 31.118 32.500 -0.173 0.000 0.715 215 K HN 0.387 nan 8.250 nan 0.000 0.439 216 Y N 0.742 121.179 120.300 0.228 0.000 2.181 216 Y HA -0.012 4.542 4.550 0.006 0.000 0.288 216 Y C 2.254 178.304 175.900 0.249 0.000 1.146 216 Y CA 1.452 59.747 58.100 0.325 0.000 1.164 216 Y CB -0.378 38.412 38.460 0.549 0.000 0.982 216 Y HN 0.071 nan 8.280 nan 0.000 0.515 217 L N -1.109 120.311 121.223 0.328 0.000 2.141 217 L HA -0.191 4.153 4.340 0.006 0.000 0.209 217 L C 2.599 179.504 176.870 0.059 0.000 1.094 217 L CA 0.918 55.793 54.840 0.059 0.000 0.763 217 L CB -0.711 41.384 42.059 0.060 0.000 0.908 217 L HN 0.212 nan 8.230 nan 0.000 0.437 218 A N 0.364 123.229 122.820 0.074 0.000 1.933 218 A HA -0.176 4.148 4.320 0.006 0.000 0.218 218 A C 2.185 179.780 177.584 0.018 0.000 1.175 218 A CA 1.445 53.501 52.037 0.032 0.000 0.628 218 A CB -0.592 18.414 19.000 0.011 0.000 0.814 218 A HN 0.378 nan 8.150 nan 0.000 0.444 219 I N -0.351 120.245 120.570 0.043 0.000 2.252 219 I HA -0.249 3.924 4.170 0.006 0.000 0.245 219 I C 2.972 179.088 176.117 -0.002 0.000 1.102 219 I CA 0.997 62.301 61.300 0.006 0.000 1.385 219 I CB -0.448 37.574 38.000 0.036 0.000 1.064 219 I HN 0.344 nan 8.210 nan 0.000 0.414 220 A N 0.605 123.501 122.820 0.126 0.000 1.877 220 A HA -0.298 4.026 4.320 0.006 0.000 0.216 220 A C 2.079 179.753 177.584 0.149 0.000 1.186 220 A CA 2.305 54.489 52.037 0.246 0.000 0.620 220 A CB -0.693 18.544 19.000 0.394 0.000 0.822 220 A HN 0.440 nan 8.150 nan 0.000 0.443 221 D N -0.488 119.966 120.400 0.090 0.000 2.117 221 D HA -0.193 4.450 4.640 0.006 0.000 0.197 221 D C 1.913 178.201 176.300 -0.021 0.000 0.987 221 D CA 1.565 55.601 54.000 0.060 0.000 0.829 221 D CB -0.294 40.530 40.800 0.040 0.000 0.961 221 D HN 0.644 nan 8.370 nan 0.000 0.460 222 E N -0.362 119.796 120.200 -0.070 0.000 2.038 222 E HA -0.164 4.189 4.350 0.006 0.000 0.195 222 E C 2.414 178.874 176.600 -0.234 0.000 1.000 222 E CA 0.882 57.207 56.400 -0.125 0.000 0.803 222 E CB -0.140 29.487 29.700 -0.122 0.000 0.750 222 E HN 0.320 nan 8.360 nan 0.000 0.448 223 L N -0.831 120.148 121.223 -0.406 0.000 2.131 223 L HA -0.062 4.282 4.340 0.006 0.000 0.206 223 L C 1.463 177.785 176.870 -0.913 0.000 1.087 223 L CA 0.703 55.069 54.840 -0.791 0.000 0.767 223 L CB 0.053 41.344 42.059 -1.280 0.000 0.917 223 L HN 0.187 nan 8.230 nan 0.000 0.441 224 F N -1.025 118.769 119.950 -0.260 0.000 2.767 224 F HA 0.459 4.990 4.527 0.006 0.000 0.323 224 F C 1.034 176.772 175.800 -0.104 0.000 1.091 224 F CA -0.018 57.787 58.000 -0.324 0.000 1.192 224 F CB 0.270 38.789 39.000 -0.800 0.000 1.056 224 F HN -0.020 nan 8.300 nan 0.000 0.571 225 G N 0.630 109.483 108.800 0.088 0.000 2.675 225 G HA2 0.160 4.123 3.960 0.006 0.000 0.686 225 G HA3 0.160 4.123 3.960 0.006 0.000 0.686 225 G C 0.662 175.651 174.900 0.149 0.000 1.215 225 G CA -0.526 44.633 45.100 0.098 0.000 0.777 225 G HN 0.444 nan 8.290 nan 0.000 0.638 226 A N -0.218 122.661 122.820 0.098 0.000 2.070 226 A HA 0.080 4.404 4.320 0.006 0.000 0.220 226 A C 1.846 179.495 177.584 0.107 0.000 1.159 226 A CA 2.485 54.575 52.037 0.090 0.000 0.656 226 A CB -0.178 18.854 19.000 0.053 0.000 0.800 226 A HN 0.667 nan 8.150 nan 0.000 0.453 227 D N -2.495 117.979 120.400 0.123 0.000 2.354 227 D HA -0.021 4.623 4.640 0.006 0.000 0.209 227 D C 1.297 177.671 176.300 0.124 0.000 1.015 227 D CA 0.142 54.202 54.000 0.101 0.000 0.867 227 D CB -0.254 40.593 40.800 0.077 0.000 0.933 227 D HN 0.744 nan 8.370 nan 0.000 0.520 228 W N 2.226 123.522 121.300 -0.006 0.000 2.381 228 W HA 0.015 4.678 4.660 0.006 0.000 0.301 228 W C 1.134 177.638 176.519 -0.025 0.000 1.205 228 W CA 1.203 58.508 57.345 -0.067 0.000 1.285 228 W CB -0.017 29.428 29.460 -0.026 0.000 1.133 228 W HN -0.123 nan 8.180 nan 0.000 0.521 229 A N 2.220 125.076 122.820 0.060 0.000 3.051 229 A HA 0.151 4.475 4.320 0.006 0.000 0.257 229 A C -0.302 177.225 177.584 -0.095 0.000 1.785 229 A CA 0.404 52.377 52.037 -0.107 0.000 1.420 229 A CB -1.832 17.099 19.000 -0.116 0.000 1.063 229 A HN 0.380 nan 8.150 nan 0.000 0.630 230 D N -0.169 120.156 120.400 -0.125 0.000 2.466 230 D HA 0.488 5.132 4.640 0.006 0.000 0.262 230 D C 1.242 177.529 176.300 -0.021 0.000 1.177 230 D CA -0.105 53.874 54.000 -0.035 0.000 1.035 230 D CB 0.483 41.279 40.800 -0.007 0.000 1.105 230 D HN 0.073 nan 8.370 nan 0.000 0.551 231 A N -0.293 122.533 122.820 0.009 0.000 1.940 231 A HA -0.244 4.079 4.320 0.006 0.000 0.219 231 A C 2.113 179.700 177.584 0.006 0.000 1.176 231 A CA 2.288 54.338 52.037 0.022 0.000 0.631 231 A CB -0.806 18.227 19.000 0.055 0.000 0.814 231 A HN 0.506 nan 8.150 nan 0.000 0.446 232 R N -0.669 119.806 120.500 -0.043 0.000 2.115 232 R HA -0.099 4.244 4.340 0.006 0.000 0.230 232 R C 1.194 177.265 176.300 -0.380 0.000 1.111 232 R CA 2.049 58.048 56.100 -0.169 0.000 0.976 232 R CB -0.632 29.489 30.300 -0.298 0.000 0.870 232 R HN 0.688 nan 8.270 nan 0.000 0.445 233 H N -3.062 115.846 119.070 -0.271 0.000 2.827 233 H HA 0.291 4.850 4.556 0.006 0.000 0.269 233 H C -0.981 174.094 175.328 -0.421 0.000 1.031 233 H CA 0.165 55.885 56.048 -0.547 0.000 1.202 233 H CB 0.522 29.475 29.762 -1.348 0.000 1.511 233 H HN 0.052 nan 8.280 nan 0.000 0.517 234 Y N 0.292 120.412 120.300 -0.301 0.000 2.513 234 Y HA 0.622 5.176 4.550 0.006 0.000 0.340 234 Y C -1.421 174.231 175.900 -0.413 0.000 1.055 234 Y CA -1.072 56.844 58.100 -0.307 0.000 1.020 234 Y CB 1.525 39.841 38.460 -0.240 0.000 1.301 234 Y HN 0.037 nan 8.280 nan 0.000 0.453 235 A N 3.475 125.839 122.820 -0.760 0.000 2.587 235 A HA 0.778 5.101 4.320 0.006 0.000 0.293 235 A C -2.338 174.700 177.584 -0.910 0.000 1.087 235 A CA -0.608 50.958 52.037 -0.784 0.000 0.692 235 A CB 0.966 19.101 19.000 -1.442 0.000 1.291 235 A HN 0.509 nan 8.150 nan 0.000 0.407 236 F N 0.882 120.588 119.950 -0.406 0.000 2.411 236 F HA 0.528 5.058 4.527 0.005 0.000 0.352 236 F C 1.132 176.690 175.800 -0.404 0.000 1.123 236 F CA -0.195 57.596 58.000 -0.350 0.000 1.044 236 F CB 2.129 41.043 39.000 -0.144 0.000 1.135 236 F HN 0.668 nan 8.300 nan 0.000 0.461 237 G N 2.613 111.227 108.800 -0.310 0.000 2.448 237 G HA2 0.599 4.563 3.960 0.006 0.000 0.309 237 G HA3 0.599 4.563 3.960 0.006 0.000 0.309 237 G C -0.635 174.188 174.900 -0.128 0.000 1.027 237 G CA -0.036 44.883 45.100 -0.302 0.000 1.104 237 G HN 0.909 nan 8.290 nan 0.000 0.428 238 A N 1.713 124.504 122.820 -0.047 0.000 2.564 238 A HA 0.868 5.192 4.320 0.006 0.000 0.291 238 A C 0.437 178.025 177.584 0.006 0.000 1.102 238 A CA 0.284 52.314 52.037 -0.012 0.000 0.660 238 A CB 0.901 19.894 19.000 -0.012 0.000 1.283 238 A HN 1.358 nan 8.150 nan 0.000 0.430 239 S N -0.945 114.757 115.700 0.003 0.000 3.884 239 S HA 0.106 4.580 4.470 0.006 0.000 0.174 239 S C 1.783 176.381 174.600 -0.004 0.000 0.872 239 S CA 1.118 59.322 58.200 0.007 0.000 1.015 239 S CB -0.892 62.317 63.200 0.015 0.000 1.395 239 S HN 1.884 nan 8.310 nan 0.000 0.737 240 S N 2.555 118.253 115.700 -0.004 0.000 2.442 240 S HA -0.019 4.455 4.470 0.006 0.000 0.236 240 S C 1.821 176.408 174.600 -0.020 0.000 1.007 240 S CA 1.017 59.212 58.200 -0.008 0.000 0.965 240 S CB -0.930 62.269 63.200 -0.002 0.000 0.773 240 S HN 0.417 nan 8.310 nan 0.000 0.504 241 L N 1.103 122.307 121.223 -0.033 0.000 2.089 241 L HA -0.090 4.254 4.340 0.006 0.000 0.213 241 L C 2.201 179.032 176.870 -0.065 0.000 1.079 241 L CA 1.646 56.447 54.840 -0.065 0.000 0.758 241 L CB -0.947 41.047 42.059 -0.108 0.000 0.891 241 L HN 0.411 nan 8.230 nan 0.000 0.433 242 L N -0.109 121.088 121.223 -0.044 0.000 2.012 242 L HA -0.178 4.166 4.340 0.006 0.000 0.210 242 L C 2.551 179.405 176.870 -0.028 0.000 1.073 242 L CA 2.263 57.083 54.840 -0.033 0.000 0.748 242 L CB -1.270 40.781 42.059 -0.014 0.000 0.891 242 L HN 0.318 nan 8.230 nan 0.000 0.431 243 A N -1.694 121.114 122.820 -0.021 0.000 1.908 243 A HA -0.258 4.066 4.320 0.006 0.000 0.218 243 A C 2.544 180.116 177.584 -0.021 0.000 1.181 243 A CA 2.112 54.140 52.037 -0.016 0.000 0.627 243 A CB -1.198 17.795 19.000 -0.011 0.000 0.818 243 A HN 0.564 nan 8.150 nan 0.000 0.445 244 S N -0.572 115.111 115.700 -0.029 0.000 2.368 244 S HA -0.087 4.386 4.470 0.006 0.000 0.225 244 S C 1.931 176.508 174.600 -0.039 0.000 1.030 244 S CA 1.400 59.581 58.200 -0.032 0.000 0.999 244 S CB -0.490 62.688 63.200 -0.037 0.000 0.844 244 S HN 0.495 nan 8.310 nan 0.000 0.459 245 L N 0.851 122.043 121.223 -0.051 0.000 2.046 245 L HA -0.069 4.275 4.340 0.006 0.000 0.208 245 L C 2.467 179.318 176.870 -0.031 0.000 1.077 245 L CA 1.050 55.858 54.840 -0.052 0.000 0.747 245 L CB -0.555 41.462 42.059 -0.068 0.000 0.896 245 L HN 0.337 nan 8.230 nan 0.000 0.432 246 L N -0.204 121.005 121.223 -0.024 0.000 2.046 246 L HA -0.232 4.112 4.340 0.006 0.000 0.208 246 L C 2.782 179.644 176.870 -0.013 0.000 1.077 246 L CA 1.305 56.136 54.840 -0.015 0.000 0.747 246 L CB -0.514 41.539 42.059 -0.011 0.000 0.896 246 L HN 0.269 nan 8.230 nan 0.000 0.432 247 K N 0.483 120.874 120.400 -0.014 0.000 2.032 247 K HA -0.217 4.106 4.320 0.006 0.000 0.209 247 K C 2.075 178.668 176.600 -0.012 0.000 1.048 247 K CA 1.564 57.844 56.287 -0.012 0.000 0.927 247 K CB -0.097 32.395 32.500 -0.012 0.000 0.712 247 K HN 0.284 nan 8.250 nan 0.000 0.441 248 A N 1.003 123.813 122.820 -0.016 0.000 2.019 248 A HA -0.091 4.233 4.320 0.006 0.000 0.219 248 A C 1.945 179.522 177.584 -0.012 0.000 1.164 248 A CA 1.093 53.121 52.037 -0.015 0.000 0.644 248 A CB -0.323 18.664 19.000 -0.021 0.000 0.805 248 A HN 0.338 nan 8.150 nan 0.000 0.449 249 L N -1.296 119.920 121.223 -0.012 0.000 2.591 249 L HA 0.295 4.638 4.340 0.006 0.000 0.228 249 L C 1.236 178.103 176.870 -0.006 0.000 1.133 249 L CA 0.345 55.181 54.840 -0.008 0.000 0.880 249 L CB -0.524 41.531 42.059 -0.007 0.000 1.033 249 L HN 0.633 nan 8.230 nan 0.000 0.450 250 G N 0.000 108.796 108.800 -0.006 0.000 5.446 250 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 250 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 250 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925