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 1e51_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPQSVLHSG YFHPLLRAWQ TATTTLNASN LIYPIFVTDV PDDIQPITSL DATA SEQUENCE PGVARYGVKR LEEMLRPLVE EGLRCVLIFG VPSRVPKDXX XXXADSEESP DATA SEQUENCE AIEAIHLLRK TFPNLLVACD VCLCPYXXXX XXXXXXXXXX XXAEESRQRL DATA SEQUENCE AEVALAYAKA GCQVVAPSDM MDGRVEAIKE ALMAHGLGNR VSVMSYSAKF DATA SEQUENCE ASCFYGPFRD AAXXXXXXXX RRCYQLPPGA RGLALRAVDR DVREGADMLM DATA SEQUENCE VKPGMPYLDI VREVKDKHPD LPLAVYHVSG EFAMLWHGAQ AGAFDLKAAV DATA SEQUENCE LEAMTAFRRA GADIIITYYT PQLLQWLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 Q N 1.323 121.117 119.800 -0.011 0.000 2.348 2 Q HA 0.797 5.138 4.340 0.000 0.000 0.271 2 Q C -2.839 173.161 176.000 -0.002 0.000 1.067 2 Q CA -1.747 54.053 55.803 -0.005 0.000 0.839 2 Q CB 1.837 30.573 28.738 -0.002 0.000 1.354 2 Q HN 0.291 nan 8.270 nan 0.000 0.447 3 P HA -0.148 nan 4.420 nan 0.000 0.278 3 P C -0.200 177.111 177.300 0.018 0.000 1.270 3 P CA 0.242 63.350 63.100 0.013 0.000 0.800 3 P CB 0.250 31.961 31.700 0.017 0.000 1.142 4 Q N -1.191 118.626 119.800 0.029 0.000 2.100 4 Q HA -0.325 4.015 4.340 0.000 0.000 0.163 4 Q C 1.171 177.190 176.000 0.031 0.000 0.618 4 Q CA 2.188 58.011 55.803 0.032 0.000 1.485 4 Q CB -2.221 26.531 28.738 0.024 0.000 1.627 4 Q HN 0.270 nan 8.270 nan 0.000 0.824 5 S N -1.466 114.246 115.700 0.020 0.000 2.524 5 S HA 0.265 4.735 4.470 0.000 0.000 0.216 5 S C 0.097 174.703 174.600 0.010 0.000 0.987 5 S CA 0.327 58.534 58.200 0.012 0.000 0.909 5 S CB 0.538 63.737 63.200 -0.002 0.000 0.781 5 S HN 0.285 nan 8.310 nan 0.000 0.521 6 V N 3.498 123.425 119.914 0.021 0.000 2.334 6 V HA 0.333 4.453 4.120 0.000 0.000 0.267 6 V C 0.317 176.471 176.094 0.100 0.000 1.040 6 V CA -0.173 62.142 62.300 0.026 0.000 0.866 6 V CB 1.085 32.918 31.823 0.018 0.000 1.019 6 V HN 0.337 nan 8.190 nan 0.000 0.468 7 L N 3.287 124.608 121.223 0.162 0.000 2.425 7 L HA 0.179 4.520 4.340 0.000 0.000 0.215 7 L C 2.074 179.221 176.870 0.461 0.000 1.065 7 L CA 1.152 56.167 54.840 0.292 0.000 0.842 7 L CB -0.814 41.430 42.059 0.309 0.000 1.033 7 L HN 0.665 nan 8.230 nan 0.000 0.474 8 H N -0.196 118.962 119.070 0.147 0.000 2.325 8 H HA -0.238 4.319 4.556 0.000 0.000 0.293 8 H C 2.245 177.579 175.328 0.011 0.000 1.106 8 H CA 1.676 57.649 56.048 -0.126 0.000 1.247 8 H CB 0.031 29.709 29.762 -0.141 0.000 1.359 8 H HN 0.441 nan 8.280 nan 0.000 0.488 9 S N 0.325 116.186 115.700 0.268 0.000 2.488 9 S HA -0.131 4.339 4.470 0.000 0.000 0.246 9 S C 2.238 177.097 174.600 0.431 0.000 0.992 9 S CA 0.870 59.283 58.200 0.355 0.000 0.963 9 S CB -0.611 62.712 63.200 0.206 0.000 0.754 9 S HN 0.518 nan 8.310 nan 0.000 0.519 10 G N 0.859 109.901 108.800 0.403 0.000 2.394 10 G HA2 0.127 4.088 3.960 0.000 0.000 0.214 10 G HA3 0.127 4.088 3.960 0.000 0.000 0.214 10 G C 1.015 176.176 174.900 0.435 0.000 1.176 10 G CA 1.034 46.374 45.100 0.400 0.000 0.786 10 G HN 0.699 nan 8.290 nan 0.000 0.533 11 Y N -1.551 118.753 120.300 0.007 0.000 2.776 11 Y HA 0.468 5.018 4.550 0.000 0.000 0.151 11 Y C 1.702 177.383 175.900 -0.363 0.000 0.896 11 Y CA -0.911 57.082 58.100 -0.178 0.000 1.592 11 Y CB -1.205 37.189 38.460 -0.110 0.000 1.111 11 Y HN 0.600 nan 8.280 nan 0.000 0.408 12 F N -1.266 118.562 119.950 -0.204 0.000 2.825 12 F HA -0.286 4.241 4.527 0.000 0.000 0.358 12 F C -0.666 175.105 175.800 -0.048 0.000 0.639 12 F CA 1.190 59.056 58.000 -0.223 0.000 1.153 12 F CB -2.237 36.616 39.000 -0.245 0.000 1.610 12 F HN 0.760 nan 8.300 nan 0.000 0.305 13 H N 2.151 120.901 119.070 -0.533 0.000 2.771 13 H HA 0.338 4.894 4.556 0.000 0.000 0.361 13 H C -2.215 172.929 175.328 -0.306 0.000 1.108 13 H CA -1.023 54.789 56.048 -0.394 0.000 1.201 13 H CB 2.521 31.890 29.762 -0.654 0.000 1.681 13 H HN -0.183 nan 8.280 nan 0.000 0.534 14 P HA -0.182 nan 4.420 nan 0.000 0.216 14 P C 1.536 178.755 177.300 -0.135 0.000 1.150 14 P CA 0.728 63.694 63.100 -0.224 0.000 0.843 14 P CB 0.633 32.178 31.700 -0.258 0.000 0.787 15 L N -1.175 120.052 121.223 0.007 0.000 2.109 15 L HA -0.069 4.271 4.340 0.000 0.000 0.207 15 L C 2.424 178.834 176.870 -0.767 0.000 1.086 15 L CA 1.432 56.058 54.840 -0.358 0.000 0.760 15 L CB -1.557 40.239 42.059 -0.440 0.000 0.910 15 L HN -0.192 nan 8.230 nan 0.000 0.437 16 L N -0.115 120.720 121.223 -0.645 0.000 1.989 16 L HA -0.198 4.142 4.340 0.000 0.000 0.211 16 L C 2.745 179.444 176.870 -0.285 0.000 1.071 16 L CA 1.760 56.232 54.840 -0.614 0.000 0.749 16 L CB -0.893 40.843 42.059 -0.539 0.000 0.890 16 L HN 0.272 nan 8.230 nan 0.000 0.431 17 R N -1.204 119.186 120.500 -0.184 0.000 2.159 17 R HA -0.161 4.179 4.340 0.000 0.000 0.237 17 R C 2.096 178.344 176.300 -0.086 0.000 1.131 17 R CA 1.142 57.186 56.100 -0.093 0.000 0.982 17 R CB -0.428 29.833 30.300 -0.066 0.000 0.868 17 R HN 0.440 nan 8.270 nan 0.000 0.453 18 A N 0.267 123.008 122.820 -0.132 0.000 1.929 18 A HA -0.125 4.195 4.320 0.000 0.000 0.216 18 A C 1.441 179.090 177.584 0.109 0.000 1.176 18 A CA 0.688 52.699 52.037 -0.044 0.000 0.628 18 A CB -0.474 18.480 19.000 -0.076 0.000 0.816 18 A HN 0.343 nan 8.150 nan 0.000 0.444 19 W N 0.054 121.334 121.300 -0.033 0.000 2.467 19 W HA 0.014 4.674 4.660 0.000 0.000 0.275 19 W C 1.948 178.443 176.519 -0.039 0.000 1.239 19 W CA 0.717 58.042 57.345 -0.034 0.000 1.266 19 W CB -0.776 28.663 29.460 -0.035 0.000 1.112 19 W HN 0.366 nan 8.180 nan 0.000 0.576 20 Q N -0.935 118.960 119.800 0.158 0.000 2.488 20 Q HA -0.041 4.299 4.340 0.000 0.000 0.211 20 Q C 1.275 177.278 176.000 0.006 0.000 0.967 20 Q CA 1.042 56.874 55.803 0.049 0.000 0.926 20 Q CB -0.132 28.583 28.738 -0.038 0.000 0.992 20 Q HN 0.160 nan 8.270 nan 0.000 0.506 21 T N -0.908 113.661 114.554 0.025 0.000 3.209 21 T HA 0.411 4.762 4.350 0.000 0.000 0.295 21 T C 0.158 174.872 174.700 0.023 0.000 0.977 21 T CA 0.277 62.378 62.100 0.000 0.000 0.922 21 T CB 0.093 68.944 68.868 -0.029 0.000 1.152 21 T HN 0.194 nan 8.240 nan 0.000 0.527 22 A N 0.220 123.074 122.820 0.057 0.000 2.433 22 A HA 0.513 4.834 4.320 0.000 0.000 0.250 22 A C 1.670 179.270 177.584 0.027 0.000 1.113 22 A CA 1.203 53.272 52.037 0.053 0.000 0.794 22 A CB -0.899 18.142 19.000 0.070 0.000 1.067 22 A HN 1.431 nan 8.150 nan 0.000 0.510 23 T N -2.082 112.486 114.554 0.023 0.000 7.113 23 T HA -0.196 4.154 4.350 0.000 0.000 0.290 23 T C 1.243 175.953 174.700 0.016 0.000 2.138 23 T CA 2.809 64.919 62.100 0.016 0.000 3.555 23 T CB -2.728 66.147 68.868 0.012 0.000 1.347 23 T HN 2.346 nan 8.240 nan 0.000 0.958 24 T N 0.824 115.386 114.554 0.014 0.000 3.215 24 T HA 0.495 4.845 4.350 0.000 0.000 0.271 24 T C 0.472 175.179 174.700 0.012 0.000 1.012 24 T CA 0.831 62.938 62.100 0.012 0.000 0.899 24 T CB -0.148 68.719 68.868 -0.001 0.000 1.089 24 T HN 0.734 nan 8.240 nan 0.000 0.552 25 T N 2.974 117.538 114.554 0.017 0.000 2.901 25 T HA 0.475 4.825 4.350 0.000 0.000 0.301 25 T C -0.227 174.488 174.700 0.025 0.000 1.012 25 T CA -0.658 61.453 62.100 0.019 0.000 1.135 25 T CB 1.119 70.001 68.868 0.022 0.000 0.936 25 T HN 0.322 nan 8.240 nan 0.000 0.539 26 L N 3.763 125.003 121.223 0.028 0.000 2.322 26 L HA 0.617 4.957 4.340 0.000 0.000 0.279 26 L C -0.501 176.393 176.870 0.039 0.000 1.036 26 L CA -0.274 54.590 54.840 0.040 0.000 0.807 26 L CB 0.879 42.969 42.059 0.053 0.000 1.226 26 L HN 0.876 nan 8.230 nan 0.000 0.433 27 N N 3.781 122.502 118.700 0.036 0.000 2.718 27 N HA 0.206 4.946 4.740 0.000 0.000 0.260 27 N C 0.223 175.745 175.510 0.021 0.000 1.089 27 N CA -0.041 53.027 53.050 0.030 0.000 1.021 27 N CB 0.966 39.466 38.487 0.023 0.000 1.618 27 N HN 0.873 nan 8.380 nan 0.000 0.554 28 A N 3.193 126.023 122.820 0.018 0.000 1.556 28 A HA -0.470 3.850 4.320 0.000 0.000 0.339 28 A C 2.152 179.735 177.584 -0.003 0.000 4.060 28 A CA 4.124 56.163 52.037 0.003 0.000 0.956 28 A CB -2.136 16.859 19.000 -0.008 0.000 0.730 28 A HN 1.548 nan 8.150 nan 0.000 0.531 29 S N -0.317 115.380 115.700 -0.005 0.000 2.462 29 S HA -0.214 4.257 4.470 0.000 0.000 0.243 29 S C 1.261 175.854 174.600 -0.013 0.000 1.003 29 S CA 1.710 59.903 58.200 -0.011 0.000 0.970 29 S CB -0.976 62.218 63.200 -0.009 0.000 0.762 29 S HN 0.780 nan 8.310 nan 0.000 0.510 30 N N 0.530 119.228 118.700 -0.002 0.000 2.494 30 N HA 0.216 4.956 4.740 0.000 0.000 0.182 30 N C -0.197 175.308 175.510 -0.010 0.000 1.076 30 N CA 0.225 53.274 53.050 -0.002 0.000 0.908 30 N CB -0.094 38.404 38.487 0.018 0.000 0.967 30 N HN 0.422 nan 8.380 nan 0.000 0.449 31 L N 1.297 122.516 121.223 -0.005 0.000 2.322 31 L HA 0.514 4.854 4.340 0.000 0.000 0.279 31 L C -0.464 176.392 176.870 -0.024 0.000 1.036 31 L CA -0.528 54.310 54.840 -0.004 0.000 0.807 31 L CB 1.727 43.800 42.059 0.024 0.000 1.226 31 L HN -0.059 nan 8.230 nan 0.000 0.433 32 I N 2.103 122.650 120.570 -0.039 0.000 2.499 32 I HA 0.249 4.419 4.170 0.000 0.000 0.288 32 I C -1.383 174.728 176.117 -0.010 0.000 1.048 32 I CA -0.675 60.589 61.300 -0.061 0.000 1.062 32 I CB 2.334 40.246 38.000 -0.146 0.000 1.238 32 I HN 0.421 nan 8.210 nan 0.000 0.426 33 Y N 8.878 129.103 120.300 -0.125 0.000 2.342 33 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 33 Y C -2.592 173.253 175.900 -0.092 0.000 0.965 33 Y CA -3.077 54.967 58.100 -0.092 0.000 1.159 33 Y CB 1.502 39.932 38.460 -0.051 0.000 1.157 33 Y HN 0.288 nan 8.280 nan 0.000 0.486 34 P HA 0.261 nan 4.420 nan 0.000 0.282 34 P C -0.817 176.130 177.300 -0.589 0.000 1.274 34 P CA 0.118 62.996 63.100 -0.369 0.000 0.770 34 P CB 0.350 31.990 31.700 -0.100 0.000 0.867 35 I N -0.148 120.154 120.570 -0.446 0.000 2.530 35 I HA 0.596 4.766 4.170 0.000 0.000 0.297 35 I C -1.061 174.920 176.117 -0.227 0.000 1.011 35 I CA -1.143 59.975 61.300 -0.303 0.000 1.107 35 I CB 1.581 39.471 38.000 -0.183 0.000 1.285 35 I HN 0.007 nan 8.210 nan 0.000 0.436 36 F N 5.102 125.146 119.950 0.156 0.000 2.332 36 F HA 0.492 5.020 4.527 0.000 0.000 0.368 36 F C 0.019 175.926 175.800 0.178 0.000 1.110 36 F CA -0.884 57.235 58.000 0.198 0.000 1.087 36 F CB 1.542 40.625 39.000 0.138 0.000 1.235 36 F HN 0.159 nan 8.300 nan 0.000 0.470 37 V N 2.835 122.908 119.914 0.265 0.000 2.432 37 V HA 0.364 4.484 4.120 0.000 0.000 0.275 37 V C 0.389 176.591 176.094 0.179 0.000 1.043 37 V CA -0.264 62.158 62.300 0.204 0.000 0.925 37 V CB 1.315 33.214 31.823 0.125 0.000 0.985 37 V HN 0.856 nan 8.190 nan 0.000 0.466 38 T N 1.928 116.571 114.554 0.148 0.000 2.876 38 T HA 0.235 4.585 4.350 0.000 0.000 0.277 38 T C 0.743 175.489 174.700 0.076 0.000 0.997 38 T CA -0.446 61.709 62.100 0.091 0.000 0.966 38 T CB 1.344 70.242 68.868 0.050 0.000 1.312 38 T HN 0.739 nan 8.240 nan 0.000 0.598 39 D N 0.455 120.883 120.400 0.047 0.000 2.096 39 D HA -0.000 4.640 4.640 0.000 0.000 0.207 39 D C 0.722 177.047 176.300 0.041 0.000 0.976 39 D CA 1.056 55.083 54.000 0.046 0.000 0.875 39 D CB -0.837 39.979 40.800 0.027 0.000 1.009 39 D HN 0.422 nan 8.370 nan 0.000 0.449 40 V N 3.819 123.748 119.914 0.024 0.000 2.756 40 V HA -0.107 4.013 4.120 0.000 0.000 0.274 40 V C -1.477 174.636 176.094 0.030 0.000 0.959 40 V CA -0.198 62.113 62.300 0.019 0.000 1.172 40 V CB -0.668 31.157 31.823 0.003 0.000 0.878 40 V HN 0.076 nan 8.190 nan 0.000 0.459 41 P HA -0.168 nan 4.420 nan 0.000 0.218 41 P C 0.688 178.015 177.300 0.046 0.000 1.150 41 P CA 1.717 64.844 63.100 0.044 0.000 0.841 41 P CB 0.140 31.861 31.700 0.034 0.000 0.784 42 D N -3.141 117.278 120.400 0.031 0.000 2.407 42 D HA 0.035 4.675 4.640 0.000 0.000 0.208 42 D C 0.369 176.678 176.300 0.015 0.000 1.083 42 D CA -0.100 53.917 54.000 0.029 0.000 0.844 42 D CB -0.287 40.524 40.800 0.019 0.000 0.967 42 D HN 0.157 nan 8.370 nan 0.000 0.506 43 D N 0.403 120.807 120.400 0.006 0.000 2.362 43 D HA 0.169 4.809 4.640 0.000 0.000 0.238 43 D C -0.090 176.172 176.300 -0.063 0.000 1.212 43 D CA 0.443 54.428 54.000 -0.025 0.000 0.902 43 D CB 0.656 41.443 40.800 -0.022 0.000 1.180 43 D HN 0.006 nan 8.370 nan 0.000 0.445 44 I N 0.470 120.964 120.570 -0.126 0.000 2.672 44 I HA 0.113 4.283 4.170 0.000 0.000 0.318 44 I C -0.674 175.283 176.117 -0.267 0.000 1.556 44 I CA -0.020 61.118 61.300 -0.270 0.000 0.779 44 I CB -0.272 37.583 38.000 -0.243 0.000 1.984 44 I HN 0.421 nan 8.210 nan 0.000 0.576 45 Q N 4.233 123.912 119.800 -0.202 0.000 2.293 45 Q HA 0.485 4.825 4.340 0.000 0.000 0.263 45 Q C -2.762 173.113 176.000 -0.207 0.000 1.002 45 Q CA -1.230 54.471 55.803 -0.171 0.000 0.910 45 Q CB -0.263 28.396 28.738 -0.130 0.000 1.185 45 Q HN 0.329 nan 8.270 nan 0.000 0.401 46 P HA 0.500 nan 4.420 nan 0.000 0.284 46 P C -0.948 176.241 177.300 -0.186 0.000 1.258 46 P CA -0.588 62.401 63.100 -0.184 0.000 0.824 46 P CB 1.024 32.639 31.700 -0.143 0.000 1.038 47 I N 1.795 122.231 120.570 -0.224 0.000 2.312 47 I HA 0.135 4.305 4.170 0.000 0.000 0.291 47 I C 1.929 177.919 176.117 -0.212 0.000 1.031 47 I CA -0.040 61.108 61.300 -0.254 0.000 1.293 47 I CB 0.632 38.409 38.000 -0.372 0.000 1.403 47 I HN 0.374 nan 8.210 nan 0.000 0.484 48 T N 0.752 115.209 114.554 -0.163 0.000 3.023 48 T HA -0.067 4.284 4.350 0.000 0.000 0.266 48 T C 2.030 176.658 174.700 -0.121 0.000 1.093 48 T CA 0.937 62.962 62.100 -0.125 0.000 1.129 48 T CB -0.276 68.543 68.868 -0.080 0.000 0.899 48 T HN 0.688 nan 8.240 nan 0.000 0.491 49 S N 2.442 118.061 115.700 -0.134 0.000 2.359 49 S HA 0.120 4.591 4.470 0.000 0.000 0.222 49 S C 1.059 175.596 174.600 -0.105 0.000 1.038 49 S CA 1.524 59.665 58.200 -0.098 0.000 1.051 49 S CB -0.901 62.227 63.200 -0.122 0.000 0.944 49 S HN 0.651 nan 8.310 nan 0.000 0.433 50 L N -0.070 121.012 121.223 -0.236 0.000 2.335 50 L HA 0.592 4.932 4.340 0.000 0.000 0.268 50 L C -3.192 173.431 176.870 -0.413 0.000 1.037 50 L CA -2.388 52.255 54.840 -0.328 0.000 0.895 50 L CB 0.509 42.205 42.059 -0.605 0.000 1.266 50 L HN -0.231 nan 8.230 nan 0.000 0.439 51 P HA 0.106 nan 4.420 nan 0.000 0.259 51 P C 1.181 178.269 177.300 -0.353 0.000 1.155 51 P CA 1.621 64.425 63.100 -0.494 0.000 0.759 51 P CB 0.611 31.661 31.700 -1.084 0.000 0.753 52 G N 1.030 109.717 108.800 -0.189 0.000 2.195 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 52 G C -0.023 174.872 174.900 -0.008 0.000 0.984 52 G CA -0.039 45.037 45.100 -0.039 0.000 0.633 52 G HN 0.551 nan 8.290 nan 0.000 0.525 53 V N 0.471 120.316 119.914 -0.115 0.000 2.628 53 V HA 0.936 5.057 4.120 0.000 0.000 0.306 53 V C 0.451 176.506 176.094 -0.066 0.000 1.045 53 V CA -0.035 62.235 62.300 -0.050 0.000 0.905 53 V CB 1.531 33.216 31.823 -0.229 0.000 0.997 53 V HN 1.412 nan 8.190 nan 0.000 0.436 54 A N 4.342 127.221 122.820 0.099 0.000 2.564 54 A HA 0.908 5.228 4.320 0.000 0.000 0.288 54 A C -0.806 176.836 177.584 0.097 0.000 1.164 54 A CA -1.026 50.983 52.037 -0.045 0.000 0.712 54 A CB 1.657 20.516 19.000 -0.235 0.000 1.303 54 A HN 0.790 nan 8.150 nan 0.000 0.418 55 R N -0.220 120.228 120.500 -0.087 0.000 2.407 55 R HA 0.598 4.939 4.340 0.000 0.000 0.303 55 R C -1.693 174.586 176.300 -0.034 0.000 0.981 55 R CA -0.166 55.991 56.100 0.094 0.000 0.905 55 R CB 0.929 31.223 30.300 -0.009 0.000 1.099 55 R HN 0.622 nan 8.270 nan 0.000 0.459 56 Y N -0.340 120.018 120.300 0.097 0.000 2.509 56 Y HA 0.516 5.067 4.550 0.000 0.000 0.341 56 Y C 0.951 176.892 175.900 0.068 0.000 1.038 56 Y CA -1.013 57.133 58.100 0.077 0.000 1.089 56 Y CB 1.868 40.383 38.460 0.092 0.000 1.241 56 Y HN 0.723 nan 8.280 nan 0.000 0.468 57 G N 0.212 109.121 108.800 0.182 0.000 2.476 57 G HA2 0.411 4.371 3.960 0.000 0.000 0.286 57 G HA3 0.411 4.371 3.960 0.000 0.000 0.286 57 G C 0.875 175.858 174.900 0.139 0.000 1.177 57 G CA -0.322 44.852 45.100 0.123 0.000 0.870 57 G HN 0.724 nan 8.290 nan 0.000 0.528 58 V N -0.587 119.389 119.914 0.103 0.000 2.282 58 V HA -0.092 4.028 4.120 0.000 0.000 0.249 58 V C 2.841 178.983 176.094 0.080 0.000 1.057 58 V CA 2.698 65.052 62.300 0.089 0.000 1.032 58 V CB -1.480 30.386 31.823 0.070 0.000 0.645 58 V HN 0.774 nan 8.190 nan 0.000 0.447 59 K N -0.037 120.403 120.400 0.068 0.000 2.555 59 K HA 0.083 4.403 4.320 0.000 0.000 0.193 59 K C 2.062 178.707 176.600 0.075 0.000 1.032 59 K CA 1.310 57.630 56.287 0.056 0.000 1.004 59 K CB -0.600 31.924 32.500 0.040 0.000 0.804 59 K HN 0.560 nan 8.250 nan 0.000 0.496 60 R N -1.212 119.356 120.500 0.114 0.000 2.509 60 R HA 0.363 4.703 4.340 0.000 0.000 0.297 60 R C 1.551 177.982 176.300 0.219 0.000 0.951 60 R CA -0.134 56.062 56.100 0.161 0.000 1.103 60 R CB -0.216 30.188 30.300 0.173 0.000 1.283 60 R HN 0.310 nan 8.270 nan 0.000 0.534 61 L N 1.352 122.676 121.223 0.169 0.000 1.988 61 L HA -0.068 4.273 4.340 0.000 0.000 0.207 61 L C 1.661 178.599 176.870 0.114 0.000 1.071 61 L CA 2.278 57.192 54.840 0.124 0.000 0.744 61 L CB -0.398 41.727 42.059 0.109 0.000 0.893 61 L HN 0.354 nan 8.230 nan 0.000 0.433 62 E N -1.159 119.118 120.200 0.128 0.000 2.515 62 E HA -0.199 4.151 4.350 0.000 0.000 0.201 62 E C 1.562 178.281 176.600 0.200 0.000 1.071 62 E CA 1.219 57.733 56.400 0.189 0.000 0.880 62 E CB -0.307 29.380 29.700 -0.022 0.000 0.828 62 E HN 0.625 nan 8.360 nan 0.000 0.540 63 E N 0.241 120.524 120.200 0.139 0.000 2.122 63 E HA -0.112 4.238 4.350 0.000 0.000 0.190 63 E C 1.941 178.608 176.600 0.112 0.000 0.977 63 E CA 1.425 57.900 56.400 0.125 0.000 0.820 63 E CB -0.092 29.681 29.700 0.121 0.000 0.770 63 E HN 0.540 nan 8.360 nan 0.000 0.462 64 M N -0.383 119.263 119.600 0.077 0.000 2.287 64 M HA 0.053 4.533 4.480 0.000 0.000 0.266 64 M C 1.736 178.020 176.300 -0.026 0.000 1.079 64 M CA 1.525 56.832 55.300 0.013 0.000 1.146 64 M CB -0.301 32.230 32.600 -0.116 0.000 1.374 64 M HN -0.070 nan 8.290 nan 0.000 0.435 65 L N -0.203 121.010 121.223 -0.017 0.000 2.156 65 L HA 0.030 4.370 4.340 0.000 0.000 0.208 65 L C 2.796 179.540 176.870 -0.209 0.000 1.095 65 L CA 0.908 55.676 54.840 -0.119 0.000 0.770 65 L CB -0.645 41.342 42.059 -0.120 0.000 0.914 65 L HN 0.365 nan 8.230 nan 0.000 0.439 66 R N 0.902 121.432 120.500 0.049 0.000 2.133 66 R HA -0.190 4.150 4.340 0.000 0.000 0.245 66 R C -0.508 175.777 176.300 -0.025 0.000 1.137 66 R CA 2.189 58.359 56.100 0.117 0.000 0.947 66 R CB -1.304 29.137 30.300 0.235 0.000 0.865 66 R HN 0.253 nan 8.270 nan 0.000 0.437 67 P HA -0.104 nan 4.420 nan 0.000 0.220 67 P C 1.160 178.405 177.300 -0.092 0.000 1.152 67 P CA 1.215 64.290 63.100 -0.041 0.000 0.812 67 P CB 0.011 31.700 31.700 -0.018 0.000 0.792 68 L N -0.655 120.485 121.223 -0.138 0.000 2.093 68 L HA -0.101 4.239 4.340 0.000 0.000 0.208 68 L C 2.723 179.481 176.870 -0.186 0.000 1.085 68 L CA 1.067 55.802 54.840 -0.175 0.000 0.755 68 L CB -1.007 40.922 42.059 -0.216 0.000 0.904 68 L HN -0.179 nan 8.230 nan 0.000 0.435 69 V N 0.300 120.063 119.914 -0.252 0.000 2.358 69 V HA -0.261 3.859 4.120 0.000 0.000 0.246 69 V C 3.016 179.027 176.094 -0.139 0.000 1.047 69 V CA 2.182 64.326 62.300 -0.260 0.000 1.035 69 V CB -0.908 30.638 31.823 -0.462 0.000 0.658 69 V HN 0.620 nan 8.190 nan 0.000 0.452 70 E N -0.420 119.720 120.200 -0.100 0.000 2.265 70 E HA -0.256 4.094 4.350 0.000 0.000 0.196 70 E C 1.832 178.403 176.600 -0.049 0.000 0.996 70 E CA 1.384 57.755 56.400 -0.048 0.000 0.832 70 E CB -0.424 29.262 29.700 -0.023 0.000 0.756 70 E HN 0.781 nan 8.360 nan 0.000 0.491 71 E N -1.626 118.532 120.200 -0.070 0.000 2.474 71 E HA 0.304 4.654 4.350 0.000 0.000 0.195 71 E C 0.966 177.529 176.600 -0.062 0.000 1.039 71 E CA 0.237 56.600 56.400 -0.062 0.000 0.881 71 E CB 0.653 30.306 29.700 -0.078 0.000 0.970 71 E HN 0.579 nan 8.360 nan 0.000 0.486 72 G N 1.786 110.545 108.800 -0.070 0.000 2.184 72 G HA2 -0.232 3.728 3.960 0.000 0.000 0.206 72 G HA3 -0.232 3.728 3.960 0.000 0.000 0.206 72 G C 0.091 174.947 174.900 -0.074 0.000 0.995 72 G CA -0.083 44.981 45.100 -0.060 0.000 0.651 72 G HN 0.224 nan 8.290 nan 0.000 0.511 73 L N 1.245 122.403 121.223 -0.107 0.000 2.601 73 L HA 0.419 4.759 4.340 0.000 0.000 0.277 73 L C 1.426 178.239 176.870 -0.095 0.000 1.219 73 L CA 0.724 55.498 54.840 -0.110 0.000 0.915 73 L CB 0.300 42.267 42.059 -0.154 0.000 1.160 73 L HN 0.204 nan 8.230 nan 0.000 0.494 74 R N 3.513 123.974 120.500 -0.065 0.000 2.335 74 R HA 0.245 4.586 4.340 0.000 0.000 0.210 74 R C -0.473 175.796 176.300 -0.052 0.000 0.892 74 R CA 0.347 56.414 56.100 -0.054 0.000 1.048 74 R CB 0.101 30.378 30.300 -0.039 0.000 1.067 74 R HN 0.696 nan 8.270 nan 0.000 0.524 75 C N 0.328 119.597 119.300 -0.051 0.000 3.181 75 C HA 0.560 5.021 4.460 0.000 0.000 0.362 75 C C -1.251 173.711 174.990 -0.047 0.000 1.125 75 C CA -0.695 58.291 59.018 -0.054 0.000 1.265 75 C CB 1.141 28.844 27.740 -0.062 0.000 1.632 75 C HN 0.129 nan 8.230 nan 0.000 0.525 76 V N 3.183 123.057 119.914 -0.068 0.000 2.962 76 V HA 0.841 4.961 4.120 0.000 0.000 0.313 76 V C -1.233 174.764 176.094 -0.162 0.000 1.099 76 V CA -0.761 61.488 62.300 -0.085 0.000 0.971 76 V CB 1.768 33.555 31.823 -0.061 0.000 1.028 76 V HN 0.948 nan 8.190 nan 0.000 0.430 77 L N 4.027 125.110 121.223 -0.233 0.000 2.295 77 L HA 0.609 4.949 4.340 0.000 0.000 0.281 77 L C -0.274 176.319 176.870 -0.461 0.000 1.018 77 L CA -0.314 54.319 54.840 -0.345 0.000 0.841 77 L CB 0.572 42.415 42.059 -0.359 0.000 1.218 77 L HN 0.675 nan 8.230 nan 0.000 0.424 78 I N 5.244 125.559 120.570 -0.425 0.000 2.533 78 I HA 0.046 4.216 4.170 0.000 0.000 0.284 78 I C -0.664 175.152 176.117 -0.503 0.000 1.109 78 I CA 0.575 61.651 61.300 -0.373 0.000 1.412 78 I CB 0.122 37.948 38.000 -0.289 0.000 1.396 78 I HN 0.480 nan 8.210 nan 0.000 0.543 79 F N 4.771 124.620 119.950 -0.169 0.000 2.451 79 F HA 0.363 4.890 4.527 0.000 0.000 0.367 79 F C 0.864 176.699 175.800 0.057 0.000 1.100 79 F CA -0.772 57.189 58.000 -0.065 0.000 1.171 79 F CB 1.301 40.163 39.000 -0.230 0.000 1.405 79 F HN 0.409 nan 8.300 nan 0.000 0.482 80 G N 1.865 110.797 108.800 0.219 0.000 2.354 80 G HA2 0.402 4.362 3.960 0.000 0.000 0.266 80 G HA3 0.402 4.362 3.960 0.000 0.000 0.266 80 G C -0.490 174.537 174.900 0.212 0.000 1.242 80 G CA -0.223 45.003 45.100 0.210 0.000 0.923 80 G HN 0.322 nan 8.290 nan 0.000 0.476 81 V N 6.910 126.922 119.914 0.163 0.000 2.240 81 V HA 0.219 4.340 4.120 0.000 0.000 0.265 81 V C -1.440 174.641 176.094 -0.022 0.000 1.073 81 V CA -1.325 61.010 62.300 0.058 0.000 0.857 81 V CB 0.797 32.660 31.823 0.067 0.000 1.114 81 V HN 0.683 nan 8.190 nan 0.000 0.469 82 P HA 0.250 nan 4.420 nan 0.000 0.275 82 P C 0.388 177.615 177.300 -0.122 0.000 1.270 82 P CA 0.065 63.091 63.100 -0.124 0.000 0.791 82 P CB 1.343 32.879 31.700 -0.273 0.000 1.089 83 S N -4.009 111.640 115.700 -0.085 0.000 2.184 83 S HA 0.103 4.573 4.470 0.000 0.000 0.253 83 S C 1.771 176.341 174.600 -0.050 0.000 0.950 83 S CA 0.332 58.488 58.200 -0.074 0.000 1.541 83 S CB -0.877 62.286 63.200 -0.062 0.000 1.172 83 S HN 0.527 nan 8.310 nan 0.000 0.577 84 R N 2.146 122.628 120.500 -0.030 0.000 2.052 84 R HA 0.747 5.087 4.340 0.000 0.000 0.224 84 R C 1.689 177.984 176.300 -0.008 0.000 1.165 84 R CA 1.365 57.458 56.100 -0.012 0.000 0.939 84 R CB -1.857 28.446 30.300 0.005 0.000 0.834 84 R HN 1.300 nan 8.270 nan 0.000 0.435 85 V N -0.101 119.816 119.914 0.005 0.000 3.524 85 V HA 0.395 4.515 4.120 0.000 0.000 0.303 85 V C 0.167 176.260 176.094 -0.002 0.000 1.130 85 V CA 0.622 62.933 62.300 0.018 0.000 1.225 85 V CB -0.236 31.622 31.823 0.058 0.000 1.056 85 V HN 0.476 nan 8.190 nan 0.000 0.495 86 P HA 0.435 nan 4.420 nan 0.000 0.220 86 P C 0.402 177.701 177.300 -0.003 0.000 1.154 86 P CA 2.734 65.832 63.100 -0.003 0.000 0.837 86 P CB -0.268 31.433 31.700 0.002 0.000 0.815 87 K N -1.875 118.541 120.400 0.025 0.000 3.998 87 K HA 0.286 4.606 4.320 0.000 0.000 0.883 87 K C -0.202 176.418 176.600 0.033 0.000 1.208 87 K CA 1.116 57.429 56.287 0.043 0.000 1.362 87 K CB -2.838 29.664 32.500 0.003 0.000 2.730 87 K HN 1.049 nan 8.250 nan 0.000 0.258 95 D N -0.449 119.805 120.400 -0.244 0.000 2.363 95 D HA 0.373 5.013 4.640 0.000 0.000 0.220 95 D C 0.743 176.528 176.300 -0.859 0.000 0.994 95 D CA 1.887 55.409 54.000 -0.798 0.000 0.890 95 D CB -0.365 40.232 40.800 -0.337 0.000 0.906 95 D HN 1.807 nan 8.370 nan 0.000 0.530 96 S N -3.927 111.518 115.700 -0.424 0.000 2.645 96 S HA 0.518 4.988 4.470 0.000 0.000 0.168 96 S C 0.413 174.942 174.600 -0.118 0.000 0.988 96 S CA 0.591 58.630 58.200 -0.268 0.000 1.132 96 S CB 0.170 63.158 63.200 -0.353 0.000 1.691 96 S HN 0.595 nan 8.310 nan 0.000 0.457 97 E N 1.675 121.837 120.200 -0.064 0.000 2.175 97 E HA 0.594 4.944 4.350 0.000 0.000 0.193 97 E C 1.206 177.829 176.600 0.039 0.000 0.962 97 E CA 0.629 57.024 56.400 -0.007 0.000 0.981 97 E CB -0.807 28.895 29.700 0.003 0.000 1.093 97 E HN 0.912 nan 8.360 nan 0.000 0.483 98 E N 0.516 120.752 120.200 0.060 0.000 2.812 98 E HA 0.432 4.782 4.350 0.000 0.000 0.211 98 E C 0.794 177.460 176.600 0.110 0.000 0.986 98 E CA 0.419 56.868 56.400 0.081 0.000 1.119 98 E CB -0.334 29.404 29.700 0.064 0.000 1.046 98 E HN 0.697 nan 8.360 nan 0.000 0.474 99 S N 1.105 116.882 115.700 0.129 0.000 2.550 99 S HA 0.061 4.531 4.470 0.000 0.000 0.285 99 S C -0.859 173.848 174.600 0.179 0.000 1.326 99 S CA -0.044 58.283 58.200 0.211 0.000 1.037 99 S CB 1.063 64.390 63.200 0.212 0.000 0.838 99 S HN 0.212 nan 8.310 nan 0.000 0.519 100 P HA -0.193 nan 4.420 nan 0.000 0.217 100 P C 1.451 178.805 177.300 0.089 0.000 1.148 100 P CA 1.856 65.036 63.100 0.132 0.000 0.828 100 P CB -0.312 31.469 31.700 0.136 0.000 0.783 101 A N 0.533 123.405 122.820 0.085 0.000 1.851 101 A HA -0.179 4.141 4.320 0.000 0.000 0.216 101 A C 2.427 179.937 177.584 -0.124 0.000 1.195 101 A CA 1.785 53.765 52.037 -0.095 0.000 0.622 101 A CB -1.546 17.313 19.000 -0.235 0.000 0.831 101 A HN 0.130 nan 8.150 nan 0.000 0.444 102 I N -0.412 120.155 120.570 -0.006 0.000 2.226 102 I HA -0.226 3.944 4.170 0.000 0.000 0.245 102 I C 2.525 178.693 176.117 0.085 0.000 1.100 102 I CA 1.312 62.623 61.300 0.018 0.000 1.374 102 I CB -0.583 37.486 38.000 0.114 0.000 1.057 102 I HN 0.386 nan 8.210 nan 0.000 0.413 103 E N 1.271 121.546 120.200 0.125 0.000 2.049 103 E HA -0.275 4.075 4.350 0.000 0.000 0.198 103 E C 2.344 179.006 176.600 0.104 0.000 1.007 103 E CA 1.774 58.258 56.400 0.138 0.000 0.809 103 E CB -0.353 29.406 29.700 0.098 0.000 0.749 103 E HN 0.540 nan 8.360 nan 0.000 0.450 104 A N 1.215 124.065 122.820 0.051 0.000 1.933 104 A HA -0.145 4.176 4.320 0.000 0.000 0.218 104 A C 2.309 179.891 177.584 -0.004 0.000 1.175 104 A CA 1.085 53.138 52.037 0.026 0.000 0.628 104 A CB -0.621 18.384 19.000 0.007 0.000 0.814 104 A HN 0.158 nan 8.150 nan 0.000 0.444 105 I N -1.426 119.105 120.570 -0.064 0.000 2.179 105 I HA -0.240 3.930 4.170 0.000 0.000 0.242 105 I C 2.529 178.609 176.117 -0.062 0.000 1.088 105 I CA 1.283 62.517 61.300 -0.111 0.000 1.357 105 I CB -0.689 37.185 38.000 -0.210 0.000 1.051 105 I HN 0.382 nan 8.210 nan 0.000 0.409 106 H N 0.476 119.536 119.070 -0.017 0.000 2.289 106 H HA -0.219 4.337 4.556 0.000 0.000 0.296 106 H C 2.173 177.489 175.328 -0.020 0.000 1.091 106 H CA 1.967 58.008 56.048 -0.012 0.000 1.274 106 H CB -0.489 29.269 29.762 -0.007 0.000 1.364 106 H HN 0.201 nan 8.280 nan 0.000 0.490 107 L N 0.978 122.273 121.223 0.121 0.000 1.989 107 L HA -0.164 4.176 4.340 0.000 0.000 0.211 107 L C 2.507 179.372 176.870 -0.009 0.000 1.071 107 L CA 1.387 56.246 54.840 0.033 0.000 0.749 107 L CB -0.936 41.138 42.059 0.025 0.000 0.890 107 L HN 0.152 nan 8.230 nan 0.000 0.431 108 L N -0.901 120.340 121.223 0.030 0.000 2.046 108 L HA -0.192 4.149 4.340 0.000 0.000 0.208 108 L C 2.780 179.686 176.870 0.060 0.000 1.077 108 L CA 1.009 55.897 54.840 0.080 0.000 0.747 108 L CB -0.765 41.366 42.059 0.119 0.000 0.896 108 L HN 0.275 nan 8.230 nan 0.000 0.432 109 R N 0.711 121.232 120.500 0.034 0.000 2.127 109 R HA -0.163 4.177 4.340 0.000 0.000 0.238 109 R C 2.400 178.709 176.300 0.016 0.000 1.134 109 R CA 1.803 57.920 56.100 0.029 0.000 0.975 109 R CB -0.785 29.524 30.300 0.015 0.000 0.865 109 R HN 0.428 nan 8.270 nan 0.000 0.447 110 K N 0.187 120.583 120.400 -0.007 0.000 2.099 110 K HA 0.037 4.357 4.320 0.000 0.000 0.203 110 K C 2.210 178.747 176.600 -0.105 0.000 1.047 110 K CA 1.344 57.609 56.287 -0.035 0.000 0.963 110 K CB -1.192 31.291 32.500 -0.029 0.000 0.759 110 K HN 0.180 nan 8.250 nan 0.000 0.451 111 T N 0.363 114.791 114.554 -0.211 0.000 2.746 111 T HA 0.056 4.406 4.350 0.000 0.000 0.267 111 T C -0.158 174.172 174.700 -0.616 0.000 1.039 111 T CA 1.113 62.916 62.100 -0.494 0.000 1.142 111 T CB -0.242 68.170 68.868 -0.761 0.000 0.866 111 T HN 0.341 nan 8.240 nan 0.000 0.444 112 F N 1.312 121.262 119.950 -0.001 0.000 2.564 112 F HA 0.343 4.870 4.527 0.000 0.000 0.361 112 F C -1.846 173.950 175.800 -0.007 0.000 1.161 112 F CA -3.105 54.892 58.000 -0.005 0.000 1.198 112 F CB 1.314 40.308 39.000 -0.009 0.000 1.424 112 F HN -0.072 nan 8.300 nan 0.000 0.517 113 P HA -0.160 nan 4.420 nan 0.000 0.223 113 P C 0.336 177.677 177.300 0.068 0.000 1.144 113 P CA 1.482 64.625 63.100 0.070 0.000 0.783 113 P CB 0.360 32.086 31.700 0.042 0.000 0.771 114 N N -1.236 117.517 118.700 0.088 0.000 2.282 114 N HA 0.124 4.865 4.740 0.000 0.000 0.185 114 N C 0.629 176.160 175.510 0.035 0.000 1.099 114 N CA -0.404 52.676 53.050 0.051 0.000 0.878 114 N CB 0.279 38.791 38.487 0.042 0.000 0.993 114 N HN 0.115 nan 8.380 nan 0.000 0.481 115 L N 2.296 123.553 121.223 0.057 0.000 2.416 115 L HA 0.133 4.473 4.340 0.000 0.000 0.272 115 L C -0.434 176.439 176.870 0.006 0.000 1.161 115 L CA -0.245 54.603 54.840 0.014 0.000 0.845 115 L CB 0.698 42.775 42.059 0.030 0.000 1.119 115 L HN 0.092 nan 8.230 nan 0.000 0.464 116 L N 6.228 127.439 121.223 -0.020 0.000 2.283 116 L HA 0.239 4.579 4.340 0.000 0.000 0.287 116 L C -0.366 176.478 176.870 -0.042 0.000 1.073 116 L CA 0.118 54.941 54.840 -0.028 0.000 0.822 116 L CB 1.069 43.106 42.059 -0.037 0.000 1.186 116 L HN 0.246 nan 8.230 nan 0.000 0.436 117 V N 5.911 125.800 119.914 -0.042 0.000 2.432 117 V HA 0.654 4.774 4.120 0.000 0.000 0.271 117 V C 0.594 176.633 176.094 -0.092 0.000 1.046 117 V CA -0.094 62.167 62.300 -0.066 0.000 0.945 117 V CB 0.606 32.394 31.823 -0.059 0.000 0.992 117 V HN 0.948 nan 8.190 nan 0.000 0.471 118 A N 4.563 127.307 122.820 -0.125 0.000 2.342 118 A HA 0.713 5.033 4.320 0.000 0.000 0.323 118 A C -0.677 176.783 177.584 -0.207 0.000 1.125 118 A CA -0.417 51.534 52.037 -0.144 0.000 0.785 118 A CB 1.532 20.442 19.000 -0.150 0.000 1.221 118 A HN 0.824 nan 8.150 nan 0.000 0.463 119 C N 1.881 121.066 119.300 -0.192 0.000 2.396 119 C HA 0.564 5.024 4.460 0.000 0.000 0.321 119 C C -0.032 174.853 174.990 -0.175 0.000 1.233 119 C CA -0.548 58.307 59.018 -0.271 0.000 1.440 119 C CB 0.484 28.012 27.740 -0.352 0.000 2.110 119 C HN 1.041 nan 8.230 nan 0.000 0.473 120 D N 2.423 122.649 120.400 -0.289 0.000 2.399 120 D HA 0.400 5.040 4.640 0.000 0.000 0.241 120 D C -0.670 175.697 176.300 0.111 0.000 1.133 120 D CA 0.252 54.174 54.000 -0.131 0.000 0.890 120 D CB 0.898 41.471 40.800 -0.379 0.000 1.201 120 D HN 0.329 nan 8.370 nan 0.000 0.432 121 V N 4.171 124.173 119.914 0.147 0.000 2.357 121 V HA 0.308 4.428 4.120 0.000 0.000 0.281 121 V C -0.658 175.489 176.094 0.089 0.000 1.015 121 V CA -0.806 61.593 62.300 0.164 0.000 0.827 121 V CB 0.862 32.743 31.823 0.097 0.000 1.018 121 V HN 0.758 nan 8.190 nan 0.000 0.432 122 C N 5.413 124.787 119.300 0.123 0.000 2.686 122 C HA 0.590 5.050 4.460 0.000 0.000 0.318 122 C C 1.095 176.145 174.990 0.099 0.000 1.160 122 C CA -0.382 58.687 59.018 0.085 0.000 1.396 122 C CB 1.595 29.404 27.740 0.116 0.000 1.924 122 C HN 0.911 nan 8.230 nan 0.000 0.471 123 L N 3.038 124.286 121.223 0.041 0.000 2.375 123 L HA 0.051 4.392 4.340 0.000 0.000 0.215 123 L C 2.381 179.287 176.870 0.059 0.000 1.108 123 L CA 0.568 55.435 54.840 0.046 0.000 0.830 123 L CB -0.377 41.675 42.059 -0.011 0.000 0.959 123 L HN 0.852 nan 8.230 nan 0.000 0.457 124 C N 0.537 119.852 119.300 0.026 0.000 2.369 124 C HA -0.178 4.282 4.460 0.000 0.000 0.273 124 C C 0.463 175.468 174.990 0.025 0.000 1.172 124 C CA 0.925 59.946 59.018 0.005 0.000 1.791 124 C CB -1.896 25.851 27.740 0.011 0.000 2.086 124 C HN 0.494 nan 8.230 nan 0.000 0.459 125 P HA 0.000 nan 4.420 nan 0.000 0.231 125 P C 0.438 177.749 177.300 0.018 0.000 1.257 125 P CA 0.370 63.470 63.100 0.000 0.000 0.656 125 P CB -0.584 31.104 31.700 -0.019 0.000 0.993 144 E N -0.111 120.080 120.200 -0.015 0.000 2.416 144 E HA 0.211 4.561 4.350 0.000 0.000 0.189 144 E C 0.876 177.466 176.600 -0.016 0.000 1.091 144 E CA 0.884 57.275 56.400 -0.015 0.000 0.889 144 E CB -0.649 29.045 29.700 -0.010 0.000 1.015 144 E HN 0.884 nan 8.360 nan 0.000 0.479 145 E N 1.134 121.322 120.200 -0.019 0.000 2.489 145 E HA 0.156 4.506 4.350 0.000 0.000 0.193 145 E C 2.061 178.645 176.600 -0.026 0.000 1.057 145 E CA 0.836 57.224 56.400 -0.020 0.000 0.866 145 E CB -0.667 29.022 29.700 -0.019 0.000 0.916 145 E HN 0.519 nan 8.360 nan 0.000 0.500 146 S N 0.788 116.470 115.700 -0.029 0.000 2.419 146 S HA -0.175 4.295 4.470 0.000 0.000 0.233 146 S C 2.196 176.773 174.600 -0.038 0.000 1.016 146 S CA 1.277 59.456 58.200 -0.037 0.000 0.974 146 S CB -0.272 62.903 63.200 -0.042 0.000 0.786 146 S HN 0.466 nan 8.310 nan 0.000 0.492 147 R N -0.120 120.362 120.500 -0.030 0.000 2.083 147 R HA -0.128 4.212 4.340 0.000 0.000 0.237 147 R C 3.132 179.411 176.300 -0.035 0.000 1.137 147 R CA 1.927 58.010 56.100 -0.029 0.000 0.951 147 R CB -0.755 29.533 30.300 -0.020 0.000 0.851 147 R HN 0.677 nan 8.270 nan 0.000 0.434 148 Q N 0.560 120.340 119.800 -0.032 0.000 2.112 148 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 148 Q C 2.332 178.300 176.000 -0.054 0.000 0.987 148 Q CA 2.541 58.323 55.803 -0.035 0.000 0.858 148 Q CB -1.220 27.502 28.738 -0.027 0.000 0.905 148 Q HN 0.648 nan 8.270 nan 0.000 0.420 149 R N 0.001 120.467 120.500 -0.057 0.000 2.082 149 R HA 0.074 4.414 4.340 0.000 0.000 0.234 149 R C 2.522 178.762 176.300 -0.100 0.000 1.136 149 R CA 1.771 57.825 56.100 -0.075 0.000 0.935 149 R CB -1.439 28.823 30.300 -0.065 0.000 0.842 149 R HN 0.653 nan 8.270 nan 0.000 0.430 150 L N 0.387 121.560 121.223 -0.084 0.000 1.990 150 L HA -0.118 4.222 4.340 0.000 0.000 0.213 150 L C 2.910 179.715 176.870 -0.109 0.000 1.072 150 L CA 2.559 57.344 54.840 -0.092 0.000 0.755 150 L CB -0.804 41.220 42.059 -0.058 0.000 0.889 150 L HN 0.504 nan 8.230 nan 0.000 0.432 151 A N -1.245 121.524 122.820 -0.084 0.000 2.076 151 A HA -0.174 4.146 4.320 0.000 0.000 0.220 151 A C 2.243 179.752 177.584 -0.125 0.000 1.160 151 A CA 1.997 53.983 52.037 -0.085 0.000 0.653 151 A CB -0.955 18.013 19.000 -0.054 0.000 0.801 151 A HN 0.581 nan 8.150 nan 0.000 0.455 152 E N -0.774 119.343 120.200 -0.138 0.000 2.086 152 E HA 0.071 4.421 4.350 0.000 0.000 0.190 152 E C 2.007 178.462 176.600 -0.241 0.000 0.975 152 E CA 1.142 57.441 56.400 -0.168 0.000 0.813 152 E CB -1.003 28.616 29.700 -0.136 0.000 0.768 152 E HN 0.382 nan 8.360 nan 0.000 0.457 153 V N 1.176 120.918 119.914 -0.287 0.000 2.343 153 V HA -0.141 3.979 4.120 0.000 0.000 0.247 153 V C 2.964 178.698 176.094 -0.601 0.000 1.051 153 V CA 1.862 63.865 62.300 -0.495 0.000 1.036 153 V CB -0.746 30.784 31.823 -0.489 0.000 0.654 153 V HN 0.644 nan 8.190 nan 0.000 0.451 154 A N -0.232 122.384 122.820 -0.340 0.000 1.972 154 A HA -0.168 4.153 4.320 0.000 0.000 0.219 154 A C 2.136 179.629 177.584 -0.151 0.000 1.169 154 A CA 1.882 53.806 52.037 -0.189 0.000 0.635 154 A CB -0.506 18.442 19.000 -0.086 0.000 0.810 154 A HN 0.455 nan 8.150 nan 0.000 0.446 155 L N -0.494 120.614 121.223 -0.192 0.000 2.141 155 L HA 0.033 4.373 4.340 0.000 0.000 0.209 155 L C 2.543 179.310 176.870 -0.172 0.000 1.094 155 L CA 1.882 56.606 54.840 -0.193 0.000 0.763 155 L CB -0.766 41.130 42.059 -0.271 0.000 0.908 155 L HN 0.327 nan 8.230 nan 0.000 0.437 156 A N -1.203 121.491 122.820 -0.209 0.000 1.840 156 A HA -0.190 4.130 4.320 0.000 0.000 0.214 156 A C 2.109 179.679 177.584 -0.024 0.000 1.198 156 A CA 1.564 53.509 52.037 -0.153 0.000 0.608 156 A CB -1.062 17.798 19.000 -0.232 0.000 0.839 156 A HN 0.464 nan 8.150 nan 0.000 0.443 157 Y N 0.168 120.399 120.300 -0.115 0.000 2.165 157 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 157 Y C 2.996 178.824 175.900 -0.120 0.000 1.155 157 Y CA 0.364 58.392 58.100 -0.118 0.000 1.164 157 Y CB -1.355 37.044 38.460 -0.102 0.000 0.978 157 Y HN 0.347 nan 8.280 nan 0.000 0.513 158 A N 0.281 123.137 122.820 0.060 0.000 1.858 158 A HA -0.214 4.107 4.320 0.000 0.000 0.216 158 A C 2.286 179.854 177.584 -0.027 0.000 1.190 158 A CA 1.869 53.905 52.037 -0.001 0.000 0.617 158 A CB -0.628 18.356 19.000 -0.027 0.000 0.827 158 A HN 0.385 nan 8.150 nan 0.000 0.443 159 K N -0.435 119.941 120.400 -0.040 0.000 2.280 159 K HA -0.034 4.286 4.320 0.000 0.000 0.202 159 K C 1.650 178.224 176.600 -0.043 0.000 1.047 159 K CA 0.888 57.155 56.287 -0.034 0.000 0.942 159 K CB -0.231 32.247 32.500 -0.037 0.000 0.739 159 K HN 0.454 nan 8.250 nan 0.000 0.457 160 A N 0.086 122.852 122.820 -0.089 0.000 2.278 160 A HA 0.245 4.565 4.320 0.000 0.000 0.212 160 A C 1.217 178.622 177.584 -0.297 0.000 1.213 160 A CA 0.720 52.595 52.037 -0.271 0.000 0.840 160 A CB -0.035 18.768 19.000 -0.328 0.000 0.866 160 A HN 0.385 nan 8.150 nan 0.000 0.489 161 G N -1.898 106.824 108.800 -0.130 0.000 2.184 161 G HA2 -0.227 3.734 3.960 0.000 0.000 0.206 161 G HA3 -0.227 3.734 3.960 0.000 0.000 0.206 161 G C 0.400 175.257 174.900 -0.072 0.000 0.995 161 G CA -0.042 45.005 45.100 -0.090 0.000 0.651 161 G HN 0.959 nan 8.290 nan 0.000 0.511 162 C N 1.139 120.397 119.300 -0.070 0.000 2.653 162 C HA 0.548 5.009 4.460 0.000 0.000 0.421 162 C C 1.879 176.847 174.990 -0.036 0.000 1.334 162 C CA 0.952 59.935 59.018 -0.058 0.000 1.885 162 C CB 0.395 28.116 27.740 -0.031 0.000 2.645 162 C HN 0.619 nan 8.230 nan 0.000 0.601 163 Q N 2.642 122.417 119.800 -0.041 0.000 2.378 163 Q HA 0.271 4.611 4.340 0.000 0.000 0.216 163 Q C -0.451 175.530 176.000 -0.031 0.000 0.892 163 Q CA 0.447 56.231 55.803 -0.031 0.000 0.931 163 Q CB 0.651 29.371 28.738 -0.030 0.000 1.086 163 Q HN 0.636 nan 8.270 nan 0.000 0.528 164 V N 1.562 121.452 119.914 -0.040 0.000 2.567 164 V HA 0.294 4.415 4.120 0.000 0.000 0.298 164 V C -0.689 175.386 176.094 -0.032 0.000 1.047 164 V CA -1.038 61.238 62.300 -0.040 0.000 0.880 164 V CB 1.912 33.700 31.823 -0.059 0.000 1.009 164 V HN 0.040 nan 8.190 nan 0.000 0.429 165 V N 1.877 121.788 119.914 -0.004 0.000 2.483 165 V HA 1.000 5.120 4.120 0.000 0.000 0.295 165 V C 0.228 176.346 176.094 0.039 0.000 1.035 165 V CA -0.554 61.764 62.300 0.030 0.000 0.896 165 V CB 1.627 33.479 31.823 0.049 0.000 0.986 165 V HN 1.134 nan 8.190 nan 0.000 0.447 166 A N 5.627 128.493 122.820 0.077 0.000 2.431 166 A HA 0.826 5.146 4.320 0.000 0.000 0.318 166 A C -2.809 174.922 177.584 0.245 0.000 1.330 166 A CA -1.787 50.352 52.037 0.171 0.000 0.804 166 A CB 0.842 19.964 19.000 0.203 0.000 1.135 166 A HN 0.752 nan 8.150 nan 0.000 0.483 167 P HA 0.122 nan 4.420 nan 0.000 0.275 167 P C 0.626 177.966 177.300 0.067 0.000 1.276 167 P CA 0.242 63.404 63.100 0.102 0.000 0.782 167 P CB 0.975 32.718 31.700 0.072 0.000 0.851 168 S N 0.518 116.105 115.700 -0.188 0.000 2.602 168 S HA 0.130 4.601 4.470 0.000 0.000 0.240 168 S C 0.879 175.355 174.600 -0.207 0.000 0.992 168 S CA -0.180 57.659 58.200 -0.602 0.000 0.971 168 S CB -0.315 62.104 63.200 -1.302 0.000 0.855 168 S HN 0.127 nan 8.310 nan 0.000 0.481 169 D N 1.587 121.959 120.400 -0.046 0.000 2.277 169 D HA 0.120 4.760 4.640 0.000 0.000 0.208 169 D C 0.780 177.186 176.300 0.176 0.000 0.962 169 D CA 0.519 54.541 54.000 0.038 0.000 0.865 169 D CB -0.140 40.647 40.800 -0.022 0.000 0.939 169 D HN 0.175 nan 8.370 nan 0.000 0.510 170 M N -0.236 119.442 119.600 0.129 0.000 2.620 170 M HA -0.198 4.282 4.480 0.000 0.000 0.208 170 M C -0.900 175.480 176.300 0.134 0.000 0.468 170 M CA 0.616 56.006 55.300 0.151 0.000 0.603 170 M CB -1.378 31.344 32.600 0.203 0.000 2.246 170 M HN 0.010 nan 8.290 nan 0.000 0.753 171 M N -0.044 119.595 119.600 0.065 0.000 2.363 171 M HA 0.379 4.859 4.480 0.000 0.000 0.343 171 M C 0.523 176.836 176.300 0.022 0.000 1.165 171 M CA -0.429 54.891 55.300 0.033 0.000 1.046 171 M CB 0.875 33.475 32.600 -0.000 0.000 1.648 171 M HN 0.053 nan 8.290 nan 0.000 0.452 172 D N 1.442 121.853 120.400 0.017 0.000 2.443 172 D HA 0.284 4.925 4.640 0.000 0.000 0.239 172 D C 1.244 177.547 176.300 0.005 0.000 1.136 172 D CA 0.997 55.004 54.000 0.011 0.000 0.879 172 D CB 0.701 41.506 40.800 0.009 0.000 1.195 172 D HN 0.941 nan 8.370 nan 0.000 0.443 173 G N 2.648 111.450 108.800 0.004 0.000 2.184 173 G HA2 -0.424 3.536 3.960 0.000 0.000 0.264 173 G HA3 -0.424 3.536 3.960 0.000 0.000 0.264 173 G C 1.293 176.193 174.900 -0.001 0.000 0.975 173 G CA 0.940 46.040 45.100 0.001 0.000 0.642 173 G HN 0.670 nan 8.290 nan 0.000 0.536 174 R N -0.002 120.499 120.500 0.002 0.000 2.091 174 R HA 0.069 4.409 4.340 0.000 0.000 0.238 174 R C 2.245 178.546 176.300 0.002 0.000 1.136 174 R CA 1.880 57.980 56.100 0.001 0.000 0.959 174 R CB -0.730 29.575 30.300 0.007 0.000 0.856 174 R HN 0.430 nan 8.270 nan 0.000 0.437 175 V N 1.629 121.546 119.914 0.005 0.000 2.343 175 V HA -0.221 3.899 4.120 0.000 0.000 0.247 175 V C 2.524 178.617 176.094 -0.002 0.000 1.051 175 V CA 2.211 64.513 62.300 0.004 0.000 1.036 175 V CB -0.590 31.233 31.823 0.001 0.000 0.654 175 V HN 0.467 nan 8.190 nan 0.000 0.451 176 E N 0.022 120.220 120.200 -0.003 0.000 2.031 176 E HA -0.222 4.129 4.350 0.000 0.000 0.193 176 E C 2.320 178.919 176.600 -0.003 0.000 0.994 176 E CA 1.317 57.715 56.400 -0.003 0.000 0.800 176 E CB -0.249 29.450 29.700 -0.002 0.000 0.752 176 E HN 0.548 nan 8.360 nan 0.000 0.447 177 A N 1.238 124.055 122.820 -0.005 0.000 1.873 177 A HA -0.236 4.084 4.320 0.000 0.000 0.218 177 A C 2.178 179.755 177.584 -0.010 0.000 1.193 177 A CA 1.757 53.789 52.037 -0.008 0.000 0.629 177 A CB -0.831 18.160 19.000 -0.014 0.000 0.826 177 A HN 0.336 nan 8.150 nan 0.000 0.447 178 I N -1.185 119.377 120.570 -0.014 0.000 2.179 178 I HA -0.254 3.916 4.170 0.000 0.000 0.242 178 I C 2.564 178.675 176.117 -0.010 0.000 1.088 178 I CA 1.875 63.163 61.300 -0.020 0.000 1.357 178 I CB -0.246 37.744 38.000 -0.016 0.000 1.051 178 I HN 0.227 nan 8.210 nan 0.000 0.409 179 K N 1.217 121.615 120.400 -0.003 0.000 2.057 179 K HA -0.179 4.141 4.320 0.000 0.000 0.207 179 K C 1.918 178.525 176.600 0.010 0.000 1.049 179 K CA 1.476 57.764 56.287 0.001 0.000 0.931 179 K CB -0.109 32.390 32.500 -0.001 0.000 0.714 179 K HN 0.323 nan 8.250 nan 0.000 0.440 180 E N -0.577 119.630 120.200 0.011 0.000 2.204 180 E HA -0.162 4.188 4.350 0.000 0.000 0.195 180 E C 1.848 178.475 176.600 0.046 0.000 0.990 180 E CA 0.891 57.303 56.400 0.021 0.000 0.821 180 E CB -0.080 29.629 29.700 0.014 0.000 0.750 180 E HN 0.391 nan 8.360 nan 0.000 0.477 181 A N 1.550 124.396 122.820 0.043 0.000 1.840 181 A HA -0.103 4.217 4.320 0.000 0.000 0.214 181 A C 2.242 179.900 177.584 0.122 0.000 1.198 181 A CA 0.740 52.825 52.037 0.080 0.000 0.608 181 A CB -0.684 18.307 19.000 -0.015 0.000 0.839 181 A HN 0.093 nan 8.150 nan 0.000 0.443 182 L N -1.009 120.238 121.223 0.040 0.000 2.013 182 L HA -0.291 4.049 4.340 0.000 0.000 0.212 182 L C 2.907 179.823 176.870 0.077 0.000 1.073 182 L CA 1.981 56.844 54.840 0.039 0.000 0.753 182 L CB -0.649 41.416 42.059 0.009 0.000 0.890 182 L HN 0.415 nan 8.230 nan 0.000 0.432 183 M N -0.638 118.997 119.600 0.057 0.000 2.108 183 M HA -0.208 4.272 4.480 0.000 0.000 0.261 183 M C 2.545 178.874 176.300 0.049 0.000 1.066 183 M CA 1.884 57.210 55.300 0.042 0.000 1.107 183 M CB -0.522 32.092 32.600 0.024 0.000 1.356 183 M HN 0.356 nan 8.290 nan 0.000 0.406 184 A N -0.414 122.453 122.820 0.078 0.000 1.908 184 A HA -0.189 4.131 4.320 0.000 0.000 0.218 184 A C 1.044 178.569 177.584 -0.099 0.000 1.181 184 A CA 1.687 53.728 52.037 0.007 0.000 0.627 184 A CB -1.019 18.004 19.000 0.038 0.000 0.818 184 A HN 0.581 nan 8.150 nan 0.000 0.445 185 H N -1.140 117.923 119.070 -0.013 0.000 2.577 185 H HA 0.436 4.992 4.556 0.000 0.000 0.306 185 H C 1.227 176.550 175.328 -0.009 0.000 1.109 185 H CA -0.215 55.826 56.048 -0.011 0.000 1.063 185 H CB -0.556 29.198 29.762 -0.014 0.000 1.535 185 H HN 0.534 nan 8.280 nan 0.000 0.532 186 G N 0.986 109.824 108.800 0.063 0.000 2.305 186 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 186 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 186 G C 0.430 175.356 174.900 0.042 0.000 1.036 186 G CA 0.596 45.719 45.100 0.039 0.000 0.887 186 G HN 0.551 nan 8.290 nan 0.000 0.505 187 L N -0.661 120.592 121.223 0.049 0.000 3.184 187 L HA 0.285 4.625 4.340 0.000 0.000 0.283 187 L C 2.436 179.318 176.870 0.020 0.000 1.218 187 L CA 0.348 55.206 54.840 0.030 0.000 1.028 187 L CB 0.194 42.269 42.059 0.027 0.000 1.400 187 L HN 0.274 nan 8.230 nan 0.000 0.591 188 G N 1.744 110.557 108.800 0.021 0.000 2.442 188 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 188 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 188 G C 0.821 175.725 174.900 0.006 0.000 1.141 188 G CA 1.014 46.122 45.100 0.013 0.000 0.763 188 G HN 0.613 nan 8.290 nan 0.000 0.554 189 N N -1.041 117.662 118.700 0.005 0.000 2.467 189 N HA 0.251 4.991 4.740 0.000 0.000 0.278 189 N C 0.989 176.500 175.510 0.001 0.000 1.306 189 N CA -0.390 52.661 53.050 0.002 0.000 0.905 189 N CB 0.669 39.157 38.487 0.001 0.000 1.236 189 N HN 0.125 nan 8.380 nan 0.000 0.509 190 R N -0.577 119.923 120.500 0.001 0.000 2.544 190 R HA 0.312 4.652 4.340 0.000 0.000 0.303 190 R C -0.713 175.584 176.300 -0.005 0.000 0.939 190 R CA 0.052 56.151 56.100 -0.001 0.000 1.102 190 R CB 1.178 31.479 30.300 0.002 0.000 1.440 190 R HN 0.107 nan 8.270 nan 0.000 0.532 191 V N 1.856 121.767 119.914 -0.005 0.000 2.668 191 V HA 0.337 4.457 4.120 0.000 0.000 0.304 191 V C -0.166 175.922 176.094 -0.010 0.000 1.071 191 V CA -0.991 61.304 62.300 -0.009 0.000 0.894 191 V CB 2.167 33.986 31.823 -0.007 0.000 1.008 191 V HN 0.234 nan 8.190 nan 0.000 0.425 192 S N 3.348 119.039 115.700 -0.015 0.000 2.608 192 S HA 0.820 5.290 4.470 0.000 0.000 0.291 192 S C -0.669 173.921 174.600 -0.017 0.000 1.146 192 S CA -0.775 57.415 58.200 -0.017 0.000 1.043 192 S CB 1.971 65.158 63.200 -0.023 0.000 1.037 192 S HN 0.491 nan 8.310 nan 0.000 0.520 193 V N 3.377 123.282 119.914 -0.015 0.000 2.334 193 V HA 0.436 4.556 4.120 0.000 0.000 0.281 193 V C -0.280 175.805 176.094 -0.016 0.000 1.016 193 V CA -0.495 61.799 62.300 -0.009 0.000 0.832 193 V CB 0.972 32.793 31.823 -0.003 0.000 0.999 193 V HN 1.014 nan 8.190 nan 0.000 0.439 194 M N 6.041 125.631 119.600 -0.018 0.000 2.066 194 M HA 0.550 5.030 4.480 0.000 0.000 0.340 194 M C 0.089 176.385 176.300 -0.007 0.000 1.053 194 M CA -0.094 55.181 55.300 -0.041 0.000 0.983 194 M CB 1.157 33.708 32.600 -0.081 0.000 1.520 194 M HN 0.731 nan 8.290 nan 0.000 0.428 195 S N 3.750 119.453 115.700 0.006 0.000 2.608 195 S HA 0.451 4.921 4.470 0.000 0.000 0.291 195 S C -0.754 173.898 174.600 0.085 0.000 1.146 195 S CA -0.652 57.605 58.200 0.094 0.000 1.043 195 S CB 0.753 63.996 63.200 0.072 0.000 1.037 195 S HN 0.653 nan 8.310 nan 0.000 0.520 196 Y N 2.547 122.849 120.300 0.002 0.000 2.623 196 Y HA 0.245 4.796 4.550 0.000 0.000 0.341 196 Y C 1.838 177.722 175.900 -0.025 0.000 1.292 196 Y CA -0.546 57.555 58.100 0.002 0.000 1.840 196 Y CB -1.201 37.259 38.460 -0.001 0.000 1.865 196 Y HN 0.764 nan 8.280 nan 0.000 0.440 197 S N 1.487 117.227 115.700 0.066 0.000 2.377 197 S HA -0.219 4.251 4.470 0.000 0.000 0.224 197 S C 1.196 175.782 174.600 -0.024 0.000 1.042 197 S CA 1.616 59.825 58.200 0.015 0.000 1.086 197 S CB -0.201 62.995 63.200 -0.007 0.000 0.995 197 S HN 0.571 nan 8.310 nan 0.000 0.428 198 A N 1.131 123.930 122.820 -0.036 0.000 2.508 198 A HA 0.546 4.866 4.320 0.000 0.000 0.336 198 A C -0.257 177.212 177.584 -0.191 0.000 1.360 198 A CA -0.525 51.399 52.037 -0.188 0.000 0.841 198 A CB 0.347 19.280 19.000 -0.112 0.000 1.136 198 A HN 0.267 nan 8.150 nan 0.000 0.489 199 K N 3.261 123.528 120.400 -0.221 0.000 2.334 199 K HA 0.546 4.866 4.320 0.000 0.000 0.265 199 K C -1.298 175.179 176.600 -0.205 0.000 1.039 199 K CA -0.378 55.862 56.287 -0.079 0.000 0.920 199 K CB 0.271 32.765 32.500 -0.010 0.000 1.160 199 K HN 0.444 nan 8.250 nan 0.000 0.451 200 F N 1.634 121.505 119.950 -0.131 0.000 2.378 200 F HA 0.335 4.862 4.527 0.000 0.000 0.319 200 F C 0.965 176.743 175.800 -0.037 0.000 1.155 200 F CA -0.773 57.132 58.000 -0.160 0.000 1.157 200 F CB 0.994 39.748 39.000 -0.409 0.000 1.252 200 F HN 0.494 nan 8.300 nan 0.000 0.550 201 A N 1.573 124.485 122.820 0.154 0.000 2.910 201 A HA 0.507 4.828 4.320 0.000 0.000 0.316 201 A C -0.062 177.532 177.584 0.016 0.000 1.493 201 A CA -0.356 51.736 52.037 0.091 0.000 1.150 201 A CB -1.078 17.939 19.000 0.029 0.000 1.159 201 A HN 0.669 nan 8.150 nan 0.000 0.526 202 S N -0.085 115.515 115.700 -0.166 0.000 2.745 202 S HA 0.363 4.833 4.470 0.000 0.000 0.292 202 S C 0.884 175.237 174.600 -0.411 0.000 1.133 202 S CA -0.030 57.994 58.200 -0.294 0.000 0.998 202 S CB 0.921 63.967 63.200 -0.257 0.000 1.087 202 S HN 1.222 nan 8.310 nan 0.000 0.551 203 C N -1.226 117.752 119.300 -0.537 0.000 2.625 203 C HA 0.527 4.987 4.460 0.000 0.000 0.285 203 C C 0.605 175.348 174.990 -0.411 0.000 1.279 203 C CA -0.724 58.031 59.018 -0.437 0.000 1.698 203 C CB -2.380 25.081 27.740 -0.465 0.000 1.821 203 C HN 0.660 nan 8.230 nan 0.000 0.600 204 F N -0.631 119.212 119.950 -0.179 0.000 2.639 204 F HA 0.328 4.856 4.527 0.000 0.000 0.300 204 F C 1.035 176.845 175.800 0.016 0.000 1.109 204 F CA -0.694 57.264 58.000 -0.071 0.000 1.335 204 F CB -0.554 38.426 39.000 -0.033 0.000 1.014 204 F HN 0.223 nan 8.300 nan 0.000 0.537 205 Y N -0.580 119.851 120.300 0.219 0.000 2.532 205 Y HA 0.350 4.900 4.550 0.000 0.000 0.283 205 Y C 2.074 178.082 175.900 0.180 0.000 1.181 205 Y CA -0.792 57.423 58.100 0.192 0.000 1.256 205 Y CB -0.867 37.685 38.460 0.153 0.000 1.112 205 Y HN 0.116 nan 8.280 nan 0.000 0.521 206 G N 2.185 111.148 108.800 0.272 0.000 2.721 206 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 206 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 206 G C -0.488 174.482 174.900 0.115 0.000 1.265 206 G CA 0.975 46.173 45.100 0.164 0.000 0.796 206 G HN 0.261 nan 8.290 nan 0.000 0.620 207 P HA -0.015 nan 4.420 nan 0.000 0.231 207 P C 1.197 178.472 177.300 -0.041 0.000 1.158 207 P CA 0.400 63.495 63.100 -0.008 0.000 0.763 207 P CB -0.068 31.612 31.700 -0.033 0.000 0.805 208 F N 0.782 120.695 119.950 -0.062 0.000 2.335 208 F HA 0.035 4.563 4.527 0.000 0.000 0.296 208 F C 2.308 178.033 175.800 -0.125 0.000 1.091 208 F CA 1.079 59.020 58.000 -0.100 0.000 1.399 208 F CB -0.589 38.386 39.000 -0.041 0.000 1.067 208 F HN -0.236 nan 8.300 nan 0.000 0.520 209 R N 0.133 120.482 120.500 -0.253 0.000 2.240 209 R HA 0.007 4.348 4.340 0.000 0.000 0.203 209 R C 1.676 177.805 176.300 -0.286 0.000 1.011 209 R CA 1.452 57.358 56.100 -0.322 0.000 1.007 209 R CB -1.536 28.698 30.300 -0.110 0.000 0.911 209 R HN 0.435 nan 8.270 nan 0.000 0.468 210 D N -0.446 119.810 120.400 -0.241 0.000 2.240 210 D HA 0.171 4.812 4.640 0.000 0.000 0.206 210 D C 1.983 178.093 176.300 -0.317 0.000 0.963 210 D CA 1.179 55.045 54.000 -0.223 0.000 0.863 210 D CB 0.159 40.864 40.800 -0.159 0.000 0.973 210 D HN 0.353 nan 8.370 nan 0.000 0.501 211 A N -0.142 122.416 122.820 -0.437 0.000 2.072 211 A HA 0.535 4.855 4.320 0.000 0.000 0.216 211 A C 1.160 178.345 177.584 -0.665 0.000 1.156 211 A CA 1.031 52.679 52.037 -0.648 0.000 0.701 211 A CB -0.014 18.420 19.000 -0.943 0.000 0.816 211 A HN 0.318 nan 8.150 nan 0.000 0.458 222 R N 0.253 120.818 120.500 0.108 0.000 2.307 222 R HA 0.128 4.468 4.340 0.000 0.000 0.199 222 R C 0.787 177.121 176.300 0.056 0.000 1.000 222 R CA 1.470 57.597 56.100 0.045 0.000 1.023 222 R CB -0.678 29.648 30.300 0.043 0.000 0.908 222 R HN 0.562 nan 8.270 nan 0.000 0.473 223 C N -0.252 119.122 119.300 0.124 0.000 2.673 223 C HA 0.152 4.612 4.460 0.000 0.000 0.264 223 C C 1.280 176.370 174.990 0.167 0.000 1.304 223 C CA -0.395 58.694 59.018 0.118 0.000 1.727 223 C CB -0.659 27.146 27.740 0.108 0.000 1.932 223 C HN 0.714 nan 8.230 nan 0.000 0.563 224 Y N -0.801 119.499 120.300 -0.000 0.000 2.432 224 Y HA 0.445 4.995 4.550 0.000 0.000 0.252 224 Y C 0.467 176.354 175.900 -0.021 0.000 1.097 224 Y CA -0.423 57.669 58.100 -0.013 0.000 1.250 224 Y CB -0.531 37.919 38.460 -0.015 0.000 1.245 224 Y HN 0.147 nan 8.280 nan 0.000 0.522 225 Q N 1.557 121.084 119.800 -0.455 0.000 2.282 225 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 225 Q C -1.291 174.587 176.000 -0.203 0.000 0.964 225 Q CA -1.245 54.298 55.803 -0.433 0.000 0.880 225 Q CB 2.195 30.649 28.738 -0.472 0.000 1.286 225 Q HN 0.159 nan 8.270 nan 0.000 0.445 226 L N 5.483 126.564 121.223 -0.236 0.000 2.559 226 L HA 0.062 4.402 4.340 0.000 0.000 0.274 226 L C -2.000 174.868 176.870 -0.002 0.000 1.205 226 L CA -0.870 53.846 54.840 -0.207 0.000 0.907 226 L CB -0.332 41.391 42.059 -0.560 0.000 1.153 226 L HN 0.402 nan 8.230 nan 0.000 0.490 227 P HA 0.061 nan 4.420 nan 0.000 0.267 227 P C -2.114 175.364 177.300 0.295 0.000 1.209 227 P CA -1.215 61.967 63.100 0.136 0.000 0.763 227 P CB 0.342 32.096 31.700 0.090 0.000 0.816 228 P HA -0.247 nan 4.420 nan 0.000 0.224 228 P C 1.401 178.903 177.300 0.337 0.000 1.153 228 P CA 2.527 65.858 63.100 0.385 0.000 0.947 228 P CB -0.457 31.369 31.700 0.209 0.000 0.790 229 G N -1.831 107.097 108.800 0.212 0.000 3.262 229 G HA2 0.235 4.195 3.960 0.000 0.000 0.228 229 G HA3 0.235 4.195 3.960 0.000 0.000 0.228 229 G C 0.513 175.530 174.900 0.194 0.000 1.197 229 G CA 0.328 45.527 45.100 0.165 0.000 0.819 229 G HN 0.429 nan 8.290 nan 0.000 0.531 230 A N 0.726 123.703 122.820 0.262 0.000 3.063 230 A HA 0.435 4.755 4.320 0.000 0.000 0.263 230 A C 1.660 179.385 177.584 0.235 0.000 1.736 230 A CA -0.295 51.860 52.037 0.196 0.000 1.408 230 A CB -0.360 18.720 19.000 0.133 0.000 1.108 230 A HN 0.395 nan 8.150 nan 0.000 0.621 231 R N 1.237 121.868 120.500 0.219 0.000 2.094 231 R HA -0.176 4.165 4.340 0.000 0.000 0.239 231 R C 2.124 178.513 176.300 0.148 0.000 1.137 231 R CA 2.435 58.660 56.100 0.209 0.000 0.943 231 R CB -0.588 29.799 30.300 0.145 0.000 0.850 231 R HN 0.591 nan 8.270 nan 0.000 0.433 232 G N 0.875 109.737 108.800 0.103 0.000 2.514 232 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 232 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 232 G C 1.490 176.424 174.900 0.057 0.000 1.198 232 G CA 1.101 46.244 45.100 0.072 0.000 0.780 232 G HN 0.295 nan 8.290 nan 0.000 0.565 233 L N 0.710 121.959 121.223 0.044 0.000 2.013 233 L HA -0.198 4.142 4.340 0.000 0.000 0.212 233 L C 3.486 180.345 176.870 -0.018 0.000 1.073 233 L CA 1.310 56.154 54.840 0.007 0.000 0.753 233 L CB -0.492 41.558 42.059 -0.015 0.000 0.890 233 L HN 0.351 nan 8.230 nan 0.000 0.432 234 A N -0.099 122.706 122.820 -0.025 0.000 1.917 234 A HA -0.220 4.101 4.320 0.000 0.000 0.219 234 A C 2.196 179.794 177.584 0.024 0.000 1.182 234 A CA 1.741 53.741 52.037 -0.062 0.000 0.633 234 A CB -0.718 18.305 19.000 0.038 0.000 0.819 234 A HN 0.421 nan 8.150 nan 0.000 0.448 235 L N -1.282 119.985 121.223 0.072 0.000 2.109 235 L HA -0.119 4.221 4.340 0.000 0.000 0.207 235 L C 2.832 179.751 176.870 0.081 0.000 1.086 235 L CA 0.909 55.805 54.840 0.093 0.000 0.760 235 L CB -0.493 41.622 42.059 0.094 0.000 0.910 235 L HN 0.365 nan 8.230 nan 0.000 0.437 236 R N 0.338 120.870 120.500 0.052 0.000 2.092 236 R HA -0.083 4.257 4.340 0.000 0.000 0.231 236 R C 2.366 178.682 176.300 0.027 0.000 1.119 236 R CA 1.325 57.451 56.100 0.042 0.000 0.970 236 R CB -0.538 29.780 30.300 0.029 0.000 0.864 236 R HN 0.308 nan 8.270 nan 0.000 0.440 237 A N 1.053 123.876 122.820 0.005 0.000 1.933 237 A HA -0.090 4.230 4.320 0.000 0.000 0.218 237 A C 2.442 180.020 177.584 -0.010 0.000 1.175 237 A CA 1.289 53.317 52.037 -0.015 0.000 0.628 237 A CB -0.437 18.530 19.000 -0.054 0.000 0.814 237 A HN 0.093 nan 8.150 nan 0.000 0.444 238 V N 0.586 120.505 119.914 0.007 0.000 2.270 238 V HA -0.218 3.903 4.120 0.000 0.000 0.245 238 V C 2.175 178.242 176.094 -0.044 0.000 1.043 238 V CA 2.170 64.464 62.300 -0.010 0.000 1.014 238 V CB -0.851 31.004 31.823 0.054 0.000 0.645 238 V HN 0.487 nan 8.190 nan 0.000 0.447 239 D N -0.090 120.348 120.400 0.063 0.000 2.149 239 D HA -0.230 4.410 4.640 0.000 0.000 0.194 239 D C 2.229 178.530 176.300 0.002 0.000 1.001 239 D CA 1.648 55.697 54.000 0.081 0.000 0.849 239 D CB -0.348 40.534 40.800 0.137 0.000 0.939 239 D HN 0.373 nan 8.370 nan 0.000 0.449 240 R N 0.743 121.244 120.500 0.002 0.000 2.070 240 R HA -0.157 4.183 4.340 0.000 0.000 0.233 240 R C 1.401 177.685 176.300 -0.026 0.000 1.137 240 R CA 1.711 57.807 56.100 -0.006 0.000 0.945 240 R CB -0.076 30.224 30.300 -0.001 0.000 0.845 240 R HN 0.005 nan 8.270 nan 0.000 0.430 241 D N 0.063 120.439 120.400 -0.041 0.000 2.144 241 D HA -0.117 4.523 4.640 0.000 0.000 0.199 241 D C 1.917 178.173 176.300 -0.074 0.000 0.984 241 D CA 1.077 55.049 54.000 -0.047 0.000 0.834 241 D CB -0.092 40.681 40.800 -0.044 0.000 0.955 241 D HN 0.110 nan 8.370 nan 0.000 0.465 242 V N 0.781 120.617 119.914 -0.131 0.000 2.626 242 V HA -0.161 3.960 4.120 0.000 0.000 0.252 242 V C 2.257 178.305 176.094 -0.077 0.000 1.067 242 V CA 1.366 63.568 62.300 -0.164 0.000 1.081 242 V CB -0.292 31.307 31.823 -0.374 0.000 0.686 242 V HN 0.181 nan 8.190 nan 0.000 0.468 243 R N -0.193 120.280 120.500 -0.046 0.000 2.210 243 R HA 0.030 4.370 4.340 0.000 0.000 0.203 243 R C 1.758 178.051 176.300 -0.013 0.000 1.010 243 R CA 0.566 56.657 56.100 -0.015 0.000 1.008 243 R CB 0.003 30.305 30.300 0.002 0.000 0.923 243 R HN 0.590 nan 8.270 nan 0.000 0.469 244 E N -0.180 120.009 120.200 -0.018 0.000 2.489 244 E HA 0.064 4.415 4.350 0.000 0.000 0.193 244 E C 0.652 177.244 176.600 -0.013 0.000 1.057 244 E CA 0.397 56.790 56.400 -0.012 0.000 0.866 244 E CB 0.643 30.337 29.700 -0.010 0.000 0.916 244 E HN 0.504 nan 8.360 nan 0.000 0.500 245 G N 1.211 109.999 108.800 -0.020 0.000 2.184 245 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 245 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 245 G C 0.446 175.333 174.900 -0.023 0.000 0.995 245 G CA -0.246 44.844 45.100 -0.018 0.000 0.651 245 G HN 0.431 nan 8.290 nan 0.000 0.511 246 A N 0.504 123.305 122.820 -0.032 0.000 2.584 246 A HA 0.407 4.727 4.320 0.000 0.000 0.239 246 A C 1.235 178.796 177.584 -0.037 0.000 1.043 246 A CA 1.220 53.236 52.037 -0.034 0.000 0.756 246 A CB 0.205 19.178 19.000 -0.046 0.000 0.963 246 A HN 0.279 nan 8.150 nan 0.000 0.511 247 D N 1.275 121.657 120.400 -0.030 0.000 2.289 247 D HA 0.057 4.697 4.640 0.000 0.000 0.207 247 D C 0.399 176.679 176.300 -0.034 0.000 0.966 247 D CA 1.216 55.199 54.000 -0.028 0.000 0.868 247 D CB 0.086 40.872 40.800 -0.023 0.000 0.943 247 D HN 0.727 nan 8.370 nan 0.000 0.514 248 M N 0.362 119.937 119.600 -0.042 0.000 2.413 248 M HA 0.371 4.851 4.480 0.000 0.000 0.287 248 M C -1.177 175.088 176.300 -0.058 0.000 1.186 248 M CA -0.658 54.613 55.300 -0.049 0.000 0.927 248 M CB 2.524 35.091 32.600 -0.055 0.000 1.715 248 M HN -0.339 nan 8.290 nan 0.000 0.478 249 L N 2.724 123.913 121.223 -0.056 0.000 2.387 249 L HA 0.802 5.143 4.340 0.000 0.000 0.266 249 L C -0.321 176.511 176.870 -0.063 0.000 1.059 249 L CA -0.607 54.200 54.840 -0.054 0.000 0.801 249 L CB 1.834 43.867 42.059 -0.042 0.000 1.223 249 L HN 0.787 nan 8.230 nan 0.000 0.456 250 M N 1.341 120.905 119.600 -0.059 0.000 2.413 250 M HA 0.487 4.967 4.480 0.000 0.000 0.287 250 M C -2.131 174.159 176.300 -0.016 0.000 1.186 250 M CA -0.496 54.755 55.300 -0.083 0.000 0.927 250 M CB 2.390 34.864 32.600 -0.210 0.000 1.715 250 M HN 0.287 nan 8.290 nan 0.000 0.478 251 V N 3.918 123.844 119.914 0.020 0.000 2.555 251 V HA 0.663 4.783 4.120 0.000 0.000 0.302 251 V C -0.738 175.435 176.094 0.133 0.000 1.038 251 V CA -0.625 61.742 62.300 0.112 0.000 0.887 251 V CB 2.027 33.949 31.823 0.163 0.000 0.991 251 V HN 0.814 nan 8.190 nan 0.000 0.434 252 K N 5.609 126.123 120.400 0.191 0.000 2.565 252 K HA 0.523 4.843 4.320 0.000 0.000 0.251 252 K C -3.012 173.714 176.600 0.210 0.000 0.956 252 K CA -1.486 54.933 56.287 0.220 0.000 0.809 252 K CB 3.051 35.677 32.500 0.210 0.000 1.267 252 K HN 0.330 nan 8.250 nan 0.000 0.438 253 P HA 0.116 nan 4.420 nan 0.000 0.291 253 P C -0.092 177.411 177.300 0.338 0.000 1.287 253 P CA -0.087 63.194 63.100 0.301 0.000 0.767 253 P CB 0.611 32.540 31.700 0.382 0.000 1.290 254 G N -1.359 107.693 108.800 0.419 0.000 2.534 254 G HA2 -0.014 3.946 3.960 0.000 0.000 0.224 254 G HA3 -0.014 3.946 3.960 0.000 0.000 0.224 254 G C 1.364 176.616 174.900 0.586 0.000 1.822 254 G CA 0.193 45.563 45.100 0.451 0.000 0.805 254 G HN 0.370 nan 8.290 nan 0.000 0.649 255 M N 1.539 121.487 119.600 0.581 0.000 2.108 255 M HA -0.067 4.413 4.480 0.000 0.000 0.257 255 M C -0.493 175.855 176.300 0.080 0.000 1.071 255 M CA 1.787 57.219 55.300 0.220 0.000 1.093 255 M CB -0.552 32.073 32.600 0.043 0.000 1.345 255 M HN 0.148 nan 8.290 nan 0.000 0.403 256 P HA -0.073 nan 4.420 nan 0.000 0.242 256 P C -0.400 176.501 177.300 -0.664 0.000 1.197 256 P CA 1.252 64.204 63.100 -0.247 0.000 0.765 256 P CB -0.278 31.294 31.700 -0.213 0.000 0.936 257 Y N -1.987 118.310 120.300 -0.005 0.000 2.721 257 Y HA 0.185 4.735 4.550 0.000 0.000 0.251 257 Y C 1.607 177.525 175.900 0.030 0.000 1.136 257 Y CA -0.485 57.568 58.100 -0.078 0.000 1.142 257 Y CB -0.041 38.307 38.460 -0.186 0.000 1.212 257 Y HN -0.278 nan 8.280 nan 0.000 0.565 258 L N 1.171 122.474 121.223 0.133 0.000 2.129 258 L HA -0.248 4.092 4.340 0.000 0.000 0.212 258 L C 2.180 179.110 176.870 0.100 0.000 1.087 258 L CA 1.981 56.904 54.840 0.138 0.000 0.757 258 L CB -0.736 41.369 42.059 0.076 0.000 0.896 258 L HN 0.438 nan 8.230 nan 0.000 0.434 259 D N -1.038 119.397 120.400 0.059 0.000 2.178 259 D HA -0.205 4.435 4.640 0.000 0.000 0.202 259 D C 2.030 178.388 176.300 0.097 0.000 0.974 259 D CA 1.019 55.052 54.000 0.055 0.000 0.841 259 D CB -0.304 40.510 40.800 0.024 0.000 0.953 259 D HN 0.242 nan 8.370 nan 0.000 0.478 260 I N 0.925 121.582 120.570 0.144 0.000 2.439 260 I HA -0.129 4.041 4.170 0.000 0.000 0.251 260 I C 2.559 178.786 176.117 0.182 0.000 1.139 260 I CA 0.321 61.742 61.300 0.202 0.000 1.438 260 I CB -0.690 37.506 38.000 0.327 0.000 1.085 260 I HN -0.039 nan 8.210 nan 0.000 0.427 261 V N 1.312 121.328 119.914 0.171 0.000 2.295 261 V HA -0.269 3.851 4.120 0.000 0.000 0.246 261 V C 2.762 178.923 176.094 0.111 0.000 1.049 261 V CA 1.900 64.286 62.300 0.144 0.000 1.024 261 V CB -0.795 31.118 31.823 0.151 0.000 0.648 261 V HN 0.321 nan 8.190 nan 0.000 0.447 262 R N 0.857 121.415 120.500 0.097 0.000 2.081 262 R HA -0.193 4.147 4.340 0.000 0.000 0.235 262 R C 2.085 178.424 176.300 0.065 0.000 1.131 262 R CA 2.109 58.251 56.100 0.071 0.000 0.960 262 R CB -0.768 29.565 30.300 0.055 0.000 0.856 262 R HN 0.592 nan 8.270 nan 0.000 0.436 263 E N -0.512 119.734 120.200 0.077 0.000 2.049 263 E HA -0.181 4.170 4.350 0.000 0.000 0.198 263 E C 1.894 178.534 176.600 0.068 0.000 1.007 263 E CA 2.287 58.729 56.400 0.070 0.000 0.809 263 E CB -0.193 29.562 29.700 0.092 0.000 0.749 263 E HN 0.283 nan 8.360 nan 0.000 0.450 264 V N -0.353 119.625 119.914 0.106 0.000 2.453 264 V HA -0.142 3.978 4.120 0.000 0.000 0.247 264 V C 2.141 178.310 176.094 0.126 0.000 1.048 264 V CA 1.907 64.293 62.300 0.145 0.000 1.049 264 V CB -0.411 31.516 31.823 0.173 0.000 0.672 264 V HN 0.073 nan 8.190 nan 0.000 0.457 265 K N 1.038 121.493 120.400 0.093 0.000 2.097 265 K HA -0.166 4.154 4.320 0.000 0.000 0.206 265 K C 1.753 178.378 176.600 0.040 0.000 1.049 265 K CA 2.137 58.467 56.287 0.072 0.000 0.933 265 K CB -0.861 31.675 32.500 0.060 0.000 0.717 265 K HN 0.613 nan 8.250 nan 0.000 0.442 266 D N -0.009 120.404 120.400 0.022 0.000 2.178 266 D HA -0.090 4.550 4.640 0.000 0.000 0.202 266 D C 1.587 177.855 176.300 -0.053 0.000 0.974 266 D CA 0.987 54.984 54.000 -0.006 0.000 0.841 266 D CB 0.125 40.925 40.800 -0.001 0.000 0.953 266 D HN 0.242 nan 8.370 nan 0.000 0.478 267 K N -0.492 119.844 120.400 -0.106 0.000 2.186 267 K HA -0.006 4.314 4.320 0.000 0.000 0.202 267 K C 0.104 176.416 176.600 -0.480 0.000 1.052 267 K CA 0.569 56.676 56.287 -0.300 0.000 0.965 267 K CB 0.179 32.441 32.500 -0.397 0.000 0.746 267 K HN 0.263 nan 8.250 nan 0.000 0.457 268 H N 0.091 119.172 119.070 0.020 0.000 2.348 268 H HA 0.120 4.676 4.556 0.000 0.000 0.232 268 H C -2.023 173.313 175.328 0.013 0.000 1.419 268 H CA -1.529 54.528 56.048 0.015 0.000 1.416 268 H CB 1.059 30.830 29.762 0.015 0.000 1.510 268 H HN 0.058 nan 8.280 nan 0.000 0.507 269 P HA -0.066 nan 4.420 nan 0.000 0.236 269 P C 0.197 177.526 177.300 0.048 0.000 1.177 269 P CA 0.742 63.871 63.100 0.049 0.000 0.773 269 P CB 0.671 32.384 31.700 0.022 0.000 0.878 270 D N -0.228 120.207 120.400 0.059 0.000 2.328 270 D HA 0.162 4.802 4.640 0.000 0.000 0.221 270 D C 0.656 176.977 176.300 0.035 0.000 1.072 270 D CA 0.357 54.381 54.000 0.041 0.000 0.850 270 D CB 0.431 41.254 40.800 0.039 0.000 0.922 270 D HN 0.276 nan 8.370 nan 0.000 0.516 271 L N 0.838 122.087 121.223 0.043 0.000 2.362 271 L HA 0.390 4.731 4.340 0.000 0.000 0.271 271 L C -2.435 174.443 176.870 0.014 0.000 1.002 271 L CA -2.094 52.758 54.840 0.020 0.000 0.818 271 L CB 2.449 44.513 42.059 0.008 0.000 1.298 271 L HN -0.380 nan 8.230 nan 0.000 0.420 272 P HA 0.155 nan 4.420 nan 0.000 0.271 272 P C -1.064 176.227 177.300 -0.016 0.000 1.220 272 P CA -0.054 63.041 63.100 -0.010 0.000 0.768 272 P CB 0.660 32.347 31.700 -0.021 0.000 0.848 273 L N 2.697 123.914 121.223 -0.010 0.000 2.322 273 L HA 0.740 5.080 4.340 0.000 0.000 0.281 273 L C -0.316 176.529 176.870 -0.042 0.000 1.014 273 L CA -0.641 54.190 54.840 -0.014 0.000 0.815 273 L CB 1.380 43.450 42.059 0.017 0.000 1.247 273 L HN 0.399 nan 8.230 nan 0.000 0.421 274 A N 4.341 127.118 122.820 -0.071 0.000 2.322 274 A HA 0.786 5.107 4.320 0.000 0.000 0.327 274 A C -1.400 176.105 177.584 -0.132 0.000 1.134 274 A CA -0.524 51.441 52.037 -0.120 0.000 0.831 274 A CB 2.117 21.024 19.000 -0.155 0.000 1.288 274 A HN 0.515 nan 8.150 nan 0.000 0.472 275 V N 0.568 120.356 119.914 -0.211 0.000 2.808 275 V HA 0.551 4.672 4.120 0.000 0.000 0.308 275 V C -2.085 173.854 176.094 -0.257 0.000 1.099 275 V CA -0.530 61.627 62.300 -0.238 0.000 0.920 275 V CB 1.811 33.384 31.823 -0.417 0.000 1.014 275 V HN 0.874 nan 8.190 nan 0.000 0.425 276 Y N 5.610 125.794 120.300 -0.194 0.000 2.383 276 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 276 Y C 0.528 176.436 175.900 0.014 0.000 0.986 276 Y CA -0.284 57.750 58.100 -0.111 0.000 1.175 276 Y CB 0.576 39.006 38.460 -0.050 0.000 1.152 276 Y HN 0.788 nan 8.280 nan 0.000 0.511 277 H N 6.861 125.997 119.070 0.110 0.000 2.923 277 H HA 0.330 4.886 4.556 0.000 0.000 0.251 277 H C -0.059 175.528 175.328 0.433 0.000 1.741 277 H CA -0.689 55.525 56.048 0.277 0.000 1.387 277 H CB -0.114 29.818 29.762 0.283 0.000 1.740 277 H HN 0.620 nan 8.280 nan 0.000 0.544 278 V N 2.255 122.470 119.914 0.501 0.000 3.178 278 V HA -0.093 4.027 4.120 0.000 0.000 0.306 278 V C 1.542 177.897 176.094 0.436 0.000 1.107 278 V CA 0.511 63.082 62.300 0.453 0.000 1.195 278 V CB 1.084 33.156 31.823 0.416 0.000 0.993 278 V HN 0.802 nan 8.190 nan 0.000 0.493 279 S N 2.493 118.518 115.700 0.542 0.000 2.372 279 S HA -0.166 4.304 4.470 0.000 0.000 0.227 279 S C 1.947 176.745 174.600 0.330 0.000 1.044 279 S CA 1.585 60.014 58.200 0.381 0.000 1.050 279 S CB -1.608 61.727 63.200 0.226 0.000 0.901 279 S HN 1.662 nan 8.310 nan 0.000 0.447 280 G N 1.333 110.332 108.800 0.332 0.000 2.450 280 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 280 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 280 G C 1.391 176.400 174.900 0.182 0.000 1.130 280 G CA 0.867 46.156 45.100 0.314 0.000 0.760 280 G HN 0.684 nan 8.290 nan 0.000 0.557 281 E N -0.649 119.630 120.200 0.132 0.000 2.072 281 E HA -0.022 4.328 4.350 0.000 0.000 0.190 281 E C 2.029 178.742 176.600 0.188 0.000 0.982 281 E CA 0.382 56.831 56.400 0.082 0.000 0.803 281 E CB -0.194 29.586 29.700 0.134 0.000 0.755 281 E HN 0.457 nan 8.360 nan 0.000 0.453 282 F N 1.576 121.542 119.950 0.027 0.000 2.171 282 F HA -0.185 4.342 4.527 0.000 0.000 0.300 282 F C 2.096 178.051 175.800 0.259 0.000 1.090 282 F CA 1.365 59.415 58.000 0.082 0.000 1.293 282 F CB -0.096 38.876 39.000 -0.046 0.000 1.013 282 F HN -0.056 nan 8.300 nan 0.000 0.486 283 A N 1.239 124.327 122.820 0.447 0.000 1.854 283 A HA -0.144 4.176 4.320 0.000 0.000 0.214 283 A C 2.281 180.146 177.584 0.468 0.000 1.192 283 A CA 1.676 53.997 52.037 0.472 0.000 0.611 283 A CB -0.977 18.270 19.000 0.412 0.000 0.832 283 A HN 0.574 nan 8.150 nan 0.000 0.442 284 M N -0.995 118.805 119.600 0.333 0.000 2.213 284 M HA -0.028 4.452 4.480 0.000 0.000 0.263 284 M C 1.825 178.338 176.300 0.355 0.000 1.062 284 M CA 1.737 57.214 55.300 0.296 0.000 1.105 284 M CB -0.623 32.079 32.600 0.171 0.000 1.385 284 M HN 0.237 nan 8.290 nan 0.000 0.417 285 L N -0.656 120.780 121.223 0.355 0.000 2.072 285 L HA -0.112 4.228 4.340 0.000 0.000 0.205 285 L C 2.753 179.833 176.870 0.350 0.000 1.079 285 L CA 1.214 56.310 54.840 0.426 0.000 0.752 285 L CB -0.786 41.491 42.059 0.364 0.000 0.906 285 L HN 0.634 nan 8.230 nan 0.000 0.436 286 W N 1.244 122.603 121.300 0.097 0.000 2.381 286 W HA -0.215 4.445 4.660 0.000 0.000 0.321 286 W C 2.439 178.903 176.519 -0.092 0.000 1.196 286 W CA 1.849 59.166 57.345 -0.048 0.000 1.304 286 W CB -0.696 28.661 29.460 -0.171 0.000 1.166 286 W HN 0.233 nan 8.180 nan 0.000 0.473 287 H N -0.789 118.520 119.070 0.399 0.000 2.518 287 H HA -0.028 4.529 4.556 0.000 0.000 0.289 287 H C 2.351 177.699 175.328 0.034 0.000 1.051 287 H CA 1.590 57.778 56.048 0.233 0.000 1.280 287 H CB -0.632 29.279 29.762 0.249 0.000 1.380 287 H HN 0.243 nan 8.280 nan 0.000 0.566 288 G N -0.446 108.411 108.800 0.096 0.000 2.539 288 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 288 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 288 G C 1.741 176.259 174.900 -0.636 0.000 1.141 288 G CA 0.485 45.529 45.100 -0.093 0.000 0.806 288 G HN 0.470 nan 8.290 nan 0.000 0.533 289 A N 0.333 122.757 122.820 -0.661 0.000 1.903 289 A HA 0.094 4.414 4.320 0.000 0.000 0.213 289 A C 2.175 179.466 177.584 -0.489 0.000 1.185 289 A CA 1.324 52.898 52.037 -0.772 0.000 0.628 289 A CB -0.311 18.351 19.000 -0.562 0.000 0.830 289 A HN 0.337 nan 8.150 nan 0.000 0.446 290 Q N -0.702 118.854 119.800 -0.408 0.000 2.297 290 Q HA -0.103 4.238 4.340 0.000 0.000 0.208 290 Q C 1.728 177.626 176.000 -0.169 0.000 0.981 290 Q CA 1.133 56.769 55.803 -0.278 0.000 0.876 290 Q CB -0.246 28.382 28.738 -0.184 0.000 0.921 290 Q HN 0.652 nan 8.270 nan 0.000 0.446 291 A N -0.142 122.578 122.820 -0.166 0.000 2.337 291 A HA 0.347 4.667 4.320 0.000 0.000 0.227 291 A C 0.934 178.426 177.584 -0.153 0.000 1.259 291 A CA 0.441 52.411 52.037 -0.111 0.000 0.870 291 A CB -0.188 18.776 19.000 -0.061 0.000 0.927 291 A HN 0.330 nan 8.150 nan 0.000 0.497 292 G N -1.065 107.598 108.800 -0.228 0.000 2.363 292 G HA2 0.053 4.013 3.960 0.000 0.000 0.286 292 G HA3 0.053 4.013 3.960 0.000 0.000 0.286 292 G C 0.620 175.398 174.900 -0.204 0.000 0.975 292 G CA 0.268 45.237 45.100 -0.219 0.000 1.309 292 G HN 1.506 nan 8.290 nan 0.000 0.491 293 A N 0.567 123.182 122.820 -0.340 0.000 2.508 293 A HA 0.764 5.084 4.320 0.000 0.000 0.250 293 A C 0.379 177.966 177.584 0.005 0.000 1.208 293 A CA 1.066 53.009 52.037 -0.157 0.000 0.960 293 A CB 0.429 19.375 19.000 -0.090 0.000 1.099 293 A HN 1.983 nan 8.150 nan 0.000 0.542 294 F N -3.487 116.421 119.950 -0.070 0.000 2.838 294 F HA 0.389 4.916 4.527 0.000 0.000 0.327 294 F C -1.511 174.219 175.800 -0.117 0.000 1.132 294 F CA -1.760 56.187 58.000 -0.088 0.000 0.931 294 F CB -0.152 38.797 39.000 -0.085 0.000 1.279 294 F HN -0.109 nan 8.300 nan 0.000 0.456 295 D N 2.332 122.770 120.400 0.065 0.000 2.371 295 D HA 0.175 4.816 4.640 0.000 0.000 0.256 295 D C 0.864 177.161 176.300 -0.005 0.000 1.193 295 D CA -0.011 53.957 54.000 -0.052 0.000 0.881 295 D CB 1.342 42.087 40.800 -0.090 0.000 1.143 295 D HN 0.739 nan 8.370 nan 0.000 0.473 296 L N 5.318 126.479 121.223 -0.105 0.000 1.978 296 L HA -0.209 4.131 4.340 0.000 0.000 0.218 296 L C 2.185 178.945 176.870 -0.183 0.000 1.075 296 L CA 1.893 56.680 54.840 -0.088 0.000 0.767 296 L CB -0.550 41.410 42.059 -0.165 0.000 0.890 296 L HN 0.514 nan 8.230 nan 0.000 0.434 297 K N -0.713 119.477 120.400 -0.349 0.000 2.074 297 K HA -0.211 4.109 4.320 0.000 0.000 0.209 297 K C 1.911 178.169 176.600 -0.570 0.000 1.048 297 K CA 1.624 57.419 56.287 -0.820 0.000 0.926 297 K CB -0.326 31.598 32.500 -0.960 0.000 0.713 297 K HN 0.512 nan 8.250 nan 0.000 0.444 298 A N 0.644 123.269 122.820 -0.325 0.000 1.898 298 A HA -0.055 4.265 4.320 0.000 0.000 0.216 298 A C 2.327 179.790 177.584 -0.202 0.000 1.181 298 A CA 1.913 53.811 52.037 -0.232 0.000 0.620 298 A CB -0.536 18.378 19.000 -0.142 0.000 0.819 298 A HN 0.416 nan 8.150 nan 0.000 0.442 299 A N -0.549 122.182 122.820 -0.149 0.000 1.854 299 A HA 0.043 4.363 4.320 0.000 0.000 0.214 299 A C 2.196 179.665 177.584 -0.191 0.000 1.192 299 A CA 1.636 53.552 52.037 -0.201 0.000 0.611 299 A CB -1.047 17.847 19.000 -0.177 0.000 0.832 299 A HN 0.388 nan 8.150 nan 0.000 0.442 300 V N 0.271 120.076 119.914 -0.182 0.000 2.392 300 V HA -0.269 3.851 4.120 0.000 0.000 0.249 300 V C 2.513 178.537 176.094 -0.116 0.000 1.059 300 V CA 1.983 64.184 62.300 -0.163 0.000 1.051 300 V CB -0.740 30.921 31.823 -0.269 0.000 0.658 300 V HN 0.546 nan 8.190 nan 0.000 0.455 301 L N -0.446 120.675 121.223 -0.170 0.000 2.217 301 L HA -0.130 4.210 4.340 0.000 0.000 0.211 301 L C 2.513 179.295 176.870 -0.147 0.000 1.107 301 L CA 1.451 56.212 54.840 -0.131 0.000 0.783 301 L CB -0.342 41.606 42.059 -0.185 0.000 0.919 301 L HN 0.437 nan 8.230 nan 0.000 0.442 302 E N 0.346 120.434 120.200 -0.187 0.000 2.076 302 E HA -0.172 4.178 4.350 0.000 0.000 0.190 302 E C 2.253 178.699 176.600 -0.256 0.000 0.979 302 E CA 0.983 57.262 56.400 -0.201 0.000 0.807 302 E CB 0.072 29.643 29.700 -0.213 0.000 0.761 302 E HN 0.401 nan 8.360 nan 0.000 0.454 303 A N 1.185 123.825 122.820 -0.300 0.000 1.883 303 A HA -0.212 4.108 4.320 0.000 0.000 0.217 303 A C 2.173 179.386 177.584 -0.618 0.000 1.186 303 A CA 1.807 53.546 52.037 -0.497 0.000 0.624 303 A CB -0.484 18.267 19.000 -0.415 0.000 0.822 303 A HN 0.290 nan 8.150 nan 0.000 0.444 304 M N -0.333 119.098 119.600 -0.281 0.000 2.149 304 M HA -0.112 4.368 4.480 0.000 0.000 0.261 304 M C 2.175 178.437 176.300 -0.063 0.000 1.064 304 M CA 2.032 57.296 55.300 -0.060 0.000 1.102 304 M CB -2.162 30.464 32.600 0.042 0.000 1.369 304 M HN 0.435 nan 8.290 nan 0.000 0.408 305 T N 1.292 115.776 114.554 -0.117 0.000 2.746 305 T HA -0.072 4.278 4.350 0.000 0.000 0.267 305 T C 1.944 176.585 174.700 -0.098 0.000 1.039 305 T CA 1.716 63.764 62.100 -0.086 0.000 1.142 305 T CB -0.312 68.495 68.868 -0.102 0.000 0.866 305 T HN 0.495 nan 8.240 nan 0.000 0.444 306 A N 1.335 124.035 122.820 -0.200 0.000 1.865 306 A HA -0.046 4.274 4.320 0.000 0.000 0.217 306 A C 1.953 179.498 177.584 -0.065 0.000 1.191 306 A CA 1.451 53.376 52.037 -0.188 0.000 0.623 306 A CB -1.078 17.733 19.000 -0.314 0.000 0.826 306 A HN 0.402 nan 8.150 nan 0.000 0.444 307 F N 0.310 120.237 119.950 -0.038 0.000 2.087 307 F HA -0.219 4.308 4.527 0.000 0.000 0.299 307 F C 2.647 178.439 175.800 -0.012 0.000 1.100 307 F CA 1.618 59.605 58.000 -0.021 0.000 1.226 307 F CB -0.720 38.259 39.000 -0.036 0.000 0.983 307 F HN 0.171 nan 8.300 nan 0.000 0.479 308 R N -0.219 120.388 120.500 0.177 0.000 2.066 308 R HA -0.129 4.211 4.340 0.000 0.000 0.232 308 R C 2.372 178.708 176.300 0.060 0.000 1.131 308 R CA 1.126 57.283 56.100 0.095 0.000 0.955 308 R CB -0.707 29.631 30.300 0.062 0.000 0.851 308 R HN 0.267 nan 8.270 nan 0.000 0.432 309 R N 1.010 121.530 120.500 0.035 0.000 2.081 309 R HA -0.068 4.272 4.340 0.000 0.000 0.235 309 R C 1.842 178.160 176.300 0.030 0.000 1.131 309 R CA 1.574 57.683 56.100 0.016 0.000 0.960 309 R CB -0.193 30.099 30.300 -0.013 0.000 0.856 309 R HN 0.188 nan 8.270 nan 0.000 0.436 310 A N -0.604 122.248 122.820 0.053 0.000 2.209 310 A HA 0.108 4.428 4.320 0.000 0.000 0.212 310 A C 1.385 179.012 177.584 0.072 0.000 1.158 310 A CA 1.226 53.303 52.037 0.067 0.000 0.742 310 A CB -0.128 18.932 19.000 0.100 0.000 0.790 310 A HN 0.634 nan 8.150 nan 0.000 0.472 311 G N -2.908 105.933 108.800 0.069 0.000 2.205 311 G HA2 0.213 4.173 3.960 0.000 0.000 0.180 311 G HA3 0.213 4.173 3.960 0.000 0.000 0.180 311 G C 0.275 175.207 174.900 0.054 0.000 1.004 311 G CA -0.015 45.120 45.100 0.057 0.000 0.670 311 G HN 1.432 nan 8.290 nan 0.000 0.496 312 A N 0.294 123.154 122.820 0.067 0.000 2.366 312 A HA 0.641 4.961 4.320 0.000 0.000 0.272 312 A C 0.649 178.248 177.584 0.025 0.000 1.135 312 A CA 0.699 52.757 52.037 0.036 0.000 0.804 312 A CB 0.387 19.399 19.000 0.021 0.000 1.064 312 A HN 0.227 nan 8.150 nan 0.000 0.499 313 D N 0.986 121.387 120.400 0.001 0.000 2.379 313 D HA 0.252 4.892 4.640 0.000 0.000 0.208 313 D C -0.231 176.058 176.300 -0.019 0.000 1.065 313 D CA 0.477 54.476 54.000 -0.001 0.000 0.848 313 D CB 0.322 41.119 40.800 -0.004 0.000 0.949 313 D HN 0.512 nan 8.370 nan 0.000 0.509 314 I N 1.112 121.655 120.570 -0.044 0.000 2.533 314 I HA 0.384 4.554 4.170 0.000 0.000 0.290 314 I C -1.073 174.972 176.117 -0.119 0.000 1.056 314 I CA -0.805 60.450 61.300 -0.075 0.000 1.057 314 I CB 2.612 40.556 38.000 -0.093 0.000 1.240 314 I HN -0.262 nan 8.210 nan 0.000 0.423 315 I N 6.591 127.091 120.570 -0.116 0.000 2.478 315 I HA 0.425 4.595 4.170 0.000 0.000 0.287 315 I C -0.595 175.416 176.117 -0.176 0.000 1.042 315 I CA -0.425 60.773 61.300 -0.170 0.000 1.067 315 I CB 2.041 40.007 38.000 -0.056 0.000 1.233 315 I HN 0.351 nan 8.210 nan 0.000 0.431 316 I N 5.325 125.714 120.570 -0.301 0.000 2.304 316 I HA 0.378 4.548 4.170 0.000 0.000 0.291 316 I C 0.121 176.021 176.117 -0.361 0.000 1.018 316 I CA 0.025 61.064 61.300 -0.434 0.000 1.260 316 I CB 1.432 38.940 38.000 -0.819 0.000 1.390 316 I HN 0.531 nan 8.210 nan 0.000 0.475 317 T N 4.157 118.603 114.554 -0.180 0.000 2.923 317 T HA 0.354 4.704 4.350 0.000 0.000 0.311 317 T C 0.221 174.972 174.700 0.085 0.000 1.183 317 T CA -0.348 61.771 62.100 0.030 0.000 1.020 317 T CB 0.861 69.981 68.868 0.420 0.000 1.165 317 T HN 0.358 nan 8.240 nan 0.000 0.482 318 Y N 1.927 122.395 120.300 0.279 0.000 2.561 318 Y HA 0.159 4.709 4.550 0.000 0.000 0.291 318 Y C 1.351 177.464 175.900 0.355 0.000 1.141 318 Y CA 0.373 58.594 58.100 0.201 0.000 1.303 318 Y CB -0.289 37.951 38.460 -0.366 0.000 1.015 318 Y HN 0.671 nan 8.280 nan 0.000 0.547 319 Y N -0.251 120.465 120.300 0.693 0.000 2.529 319 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 319 Y C 2.164 178.199 175.900 0.225 0.000 1.177 319 Y CA 0.130 58.548 58.100 0.529 0.000 1.305 319 Y CB -0.893 37.892 38.460 0.542 0.000 1.047 319 Y HN 0.078 nan 8.280 nan 0.000 0.522 320 T N 0.858 115.600 114.554 0.313 0.000 2.653 320 T HA -0.208 4.142 4.350 0.000 0.000 0.268 320 T C -0.457 174.174 174.700 -0.116 0.000 1.035 320 T CA 1.989 64.137 62.100 0.080 0.000 1.154 320 T CB -1.135 67.763 68.868 0.049 0.000 0.862 320 T HN 0.248 nan 8.240 nan 0.000 0.441 321 P HA -0.144 nan 4.420 nan 0.000 0.210 321 P C 1.950 179.095 177.300 -0.259 0.000 1.189 321 P CA 1.222 64.146 63.100 -0.295 0.000 0.920 321 P CB -0.225 31.298 31.700 -0.295 0.000 0.782 322 Q N -0.331 119.312 119.800 -0.262 0.000 2.133 322 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 322 Q C 2.284 177.674 176.000 -1.016 0.000 0.991 322 Q CA 1.534 56.916 55.803 -0.702 0.000 0.867 322 Q CB -1.579 26.751 28.738 -0.681 0.000 0.911 322 Q HN 0.330 nan 8.270 nan 0.000 0.417 323 L N 0.410 121.381 121.223 -0.421 0.000 2.027 323 L HA -0.141 4.199 4.340 0.000 0.000 0.206 323 L C 2.638 179.481 176.870 -0.045 0.000 1.074 323 L CA 0.715 55.530 54.840 -0.042 0.000 0.745 323 L CB -0.486 41.668 42.059 0.158 0.000 0.898 323 L HN 0.145 nan 8.230 nan 0.000 0.433 324 L N -0.330 120.834 121.223 -0.098 0.000 2.137 324 L HA -0.320 4.020 4.340 0.000 0.000 0.213 324 L C 2.681 179.504 176.870 -0.077 0.000 1.085 324 L CA 1.491 56.284 54.840 -0.078 0.000 0.760 324 L CB -0.309 41.678 42.059 -0.120 0.000 0.893 324 L HN 0.444 nan 8.230 nan 0.000 0.434 325 Q N -0.680 119.022 119.800 -0.163 0.000 1.984 325 Q HA -0.199 4.141 4.340 0.000 0.000 0.196 325 Q C 2.110 178.117 176.000 0.012 0.000 0.975 325 Q CA 1.416 57.140 55.803 -0.133 0.000 0.827 325 Q CB -0.237 28.348 28.738 -0.256 0.000 0.894 325 Q HN 0.373 nan 8.270 nan 0.000 0.438 326 W N 1.122 122.426 121.300 0.007 0.000 2.303 326 W HA -0.150 4.510 4.660 0.000 0.000 0.287 326 W C 0.480 176.996 176.519 -0.005 0.000 1.213 326 W CA 0.669 58.013 57.345 -0.002 0.000 1.203 326 W CB -0.679 28.777 29.460 -0.007 0.000 1.136 326 W HN 0.231 nan 8.180 nan 0.000 0.547 327 L N 1.581 122.925 121.223 0.202 0.000 2.416 327 L HA 0.068 4.408 4.340 0.000 0.000 0.243 327 L C 0.089 177.006 176.870 0.079 0.000 1.373 327 L CA 0.807 55.718 54.840 0.118 0.000 1.227 327 L CB -1.047 41.062 42.059 0.083 0.000 1.428 327 L HN -0.249 nan 8.230 nan 0.000 0.425 328 K N 0.000 120.450 120.400 0.083 0.000 2.780 328 K HA 0.000 4.320 4.320 0.000 0.000 0.191 328 K CA 0.000 56.321 56.287 0.056 0.000 0.838 328 K CB 0.000 32.531 32.500 0.051 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543