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 3a50_1_E DATA FIRST_RESID 2 DATA SEQUENCE ALTTTGTEQH DLFSGTFWQN PHPAYAALRA EDPVRKLALP DGPVWLLTRY DATA SEQUENCE ADVREAFVDP RLSKDWRHRL PEDQRADMPA TPTPMMILMD PPDHTRLRKL DATA SEQUENCE VGRSFTVRRM NELEPRITEI ADGLLAGLPT DGPVDLMREY AFQIPVQVIC DATA SEQUENCE ELLGLPAEDR DDFSAWSSVL VDDSPADDKN AAMGKLHGYL SDLLERKRTE DATA SEQUENCE PDDALLSSLL AVSDMDGDRL SQEELVAMAM LLLIAGHETT VNLIGNGVLA DATA SEQUENCE LLTHPDQRKL LAEDPSLISS AVEEFLRFDS PVSQAPIRFT AEDVTYSGVT DATA SEQUENCE IPAGEMVMLG LAAANRDADW MPEPDRLDIT RDASGGVFFG HGIHFCLGAQ DATA SEQUENCE LARLEGRVAI GRLFADRPEL ALAVGLDELV YRRSTLVRGL SRMPVTMGPR DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 L N 2.122 123.310 121.223 -0.059 0.000 2.343 3 L HA 0.736 5.076 4.340 0.000 0.000 0.275 3 L C 0.485 177.301 176.870 -0.090 0.000 1.056 3 L CA 0.869 55.665 54.840 -0.072 0.000 0.804 3 L CB 1.345 43.361 42.059 -0.072 0.000 1.203 3 L HN 0.572 nan 8.230 nan 0.000 0.440 4 T N -2.605 111.904 114.554 -0.075 0.000 2.868 4 T HA 0.576 4.926 4.350 0.000 0.000 0.306 4 T C -0.227 174.446 174.700 -0.046 0.000 1.224 4 T CA -0.811 61.250 62.100 -0.066 0.000 1.012 4 T CB 1.266 70.099 68.868 -0.059 0.000 1.221 4 T HN 0.624 nan 8.240 nan 0.000 0.499 5 T N 0.338 114.880 114.554 -0.019 0.000 2.898 5 T HA 0.512 4.862 4.350 0.000 0.000 0.301 5 T C 0.743 175.438 174.700 -0.007 0.000 1.049 5 T CA -0.288 61.818 62.100 0.009 0.000 1.095 5 T CB 0.364 69.277 68.868 0.076 0.000 0.976 5 T HN 1.095 nan 8.240 nan 0.000 0.539 6 T N -1.132 113.424 114.554 0.003 0.000 2.927 6 T HA 0.710 5.060 4.350 0.000 0.000 0.281 6 T C 0.884 175.588 174.700 0.006 0.000 0.998 6 T CA 0.030 62.128 62.100 -0.004 0.000 1.019 6 T CB 0.850 69.717 68.868 -0.002 0.000 1.061 6 T HN 1.923 nan 8.240 nan 0.000 0.518 7 G N 1.238 110.038 108.800 -0.001 0.000 2.527 7 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 7 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 7 G C 0.908 175.803 174.900 -0.008 0.000 1.291 7 G CA 0.899 46.002 45.100 0.004 0.000 0.904 7 G HN 1.787 nan 8.290 nan 0.000 0.577 8 T N -1.527 113.027 114.554 -0.000 0.000 2.867 8 T HA 0.163 4.513 4.350 0.000 0.000 0.268 8 T C 0.908 175.586 174.700 -0.037 0.000 1.057 8 T CA 2.181 64.275 62.100 -0.010 0.000 1.136 8 T CB -0.008 68.863 68.868 0.005 0.000 0.874 8 T HN 0.653 nan 8.240 nan 0.000 0.466 9 E N 0.789 120.965 120.200 -0.041 0.000 2.171 9 E HA 0.473 4.823 4.350 0.000 0.000 0.271 9 E C -1.063 175.409 176.600 -0.213 0.000 0.916 9 E CA -0.511 55.801 56.400 -0.148 0.000 0.774 9 E CB 1.607 31.269 29.700 -0.062 0.000 1.128 9 E HN 0.141 nan 8.360 nan 0.000 0.403 10 Q N 2.729 122.330 119.800 -0.331 0.000 2.509 10 Q HA 0.190 4.530 4.340 0.000 0.000 0.236 10 Q C -1.324 174.466 176.000 -0.350 0.000 1.073 10 Q CA -0.282 55.374 55.803 -0.244 0.000 0.867 10 Q CB 0.349 28.995 28.738 -0.153 0.000 1.181 10 Q HN 0.448 nan 8.270 nan 0.000 0.526 11 H N 1.186 120.224 119.070 -0.054 0.000 2.472 11 H HA 0.255 4.811 4.556 0.000 0.000 0.338 11 H C -0.583 174.686 175.328 -0.099 0.000 1.133 11 H CA -0.882 55.122 56.048 -0.073 0.000 1.216 11 H CB 1.381 31.096 29.762 -0.078 0.000 1.497 11 H HN 0.502 nan 8.280 nan 0.000 0.500 12 D N 2.157 122.563 120.400 0.010 0.000 2.506 12 D HA 0.056 4.696 4.640 0.000 0.000 0.234 12 D C 0.113 176.299 176.300 -0.190 0.000 1.143 12 D CA 0.449 54.395 54.000 -0.091 0.000 0.871 12 D CB 0.830 41.569 40.800 -0.101 0.000 1.190 12 D HN 0.270 nan 8.370 nan 0.000 0.459 13 L N 2.647 123.655 121.223 -0.359 0.000 2.376 13 L HA 0.260 4.600 4.340 0.000 0.000 0.275 13 L C -0.111 176.221 176.870 -0.897 0.000 0.987 13 L CA -0.850 53.509 54.840 -0.802 0.000 0.828 13 L CB 0.987 42.789 42.059 -0.428 0.000 1.249 13 L HN 0.401 nan 8.230 nan 0.000 0.409 14 F N 0.988 119.921 119.950 -1.695 0.000 3.100 14 F HA -0.303 4.224 4.527 -0.000 0.000 0.283 14 F C 0.587 175.952 175.800 -0.725 0.000 0.900 14 F CA 0.977 58.202 58.000 -1.292 0.000 1.010 14 F CB -2.054 36.571 39.000 -0.625 0.000 1.029 14 F HN 0.618 nan 8.300 nan 0.000 0.637 15 S N -2.846 112.415 115.700 -0.732 0.000 2.615 15 S HA 0.761 5.231 4.470 0.000 0.000 0.268 15 S C 0.365 174.783 174.600 -0.303 0.000 1.146 15 S CA -0.178 57.864 58.200 -0.263 0.000 0.818 15 S CB 1.506 64.685 63.200 -0.035 0.000 1.111 15 S HN 1.737 nan 8.310 nan 0.000 0.465 16 G N 1.687 110.471 108.800 -0.026 0.000 2.602 16 G HA2 -0.389 3.571 3.960 0.000 0.000 0.310 16 G HA3 -0.389 3.571 3.960 0.000 0.000 0.310 16 G C 1.148 176.042 174.900 -0.011 0.000 1.183 16 G CA 1.929 47.032 45.100 0.005 0.000 0.979 16 G HN 2.310 nan 8.290 nan 0.000 0.545 17 T N -1.532 112.990 114.554 -0.053 0.000 3.055 17 T HA 0.214 4.564 4.350 0.000 0.000 0.265 17 T C 2.082 176.688 174.700 -0.155 0.000 1.111 17 T CA 1.636 63.701 62.100 -0.059 0.000 1.118 17 T CB -0.110 68.732 68.868 -0.044 0.000 0.909 17 T HN 0.728 nan 8.240 nan 0.000 0.501 18 F N 0.974 120.652 119.950 -0.453 0.000 2.120 18 F HA -0.034 4.494 4.527 0.000 0.000 0.300 18 F C 1.844 177.318 175.800 -0.542 0.000 1.095 18 F CA 1.320 58.916 58.000 -0.673 0.000 1.249 18 F CB -0.417 37.952 39.000 -1.051 0.000 0.995 18 F HN 0.191 nan 8.300 nan 0.000 0.480 19 W N -0.210 121.054 121.300 -0.061 0.000 2.374 19 W HA -0.188 4.472 4.660 -0.000 0.000 0.288 19 W C 2.500 178.840 176.519 -0.298 0.000 1.218 19 W CA 0.644 57.927 57.345 -0.104 0.000 1.245 19 W CB -0.491 29.009 29.460 0.067 0.000 1.126 19 W HN 0.078 nan 8.180 nan 0.000 0.545 20 Q N 0.458 120.223 119.800 -0.059 0.000 2.096 20 Q HA -0.076 4.264 4.340 0.000 0.000 0.197 20 Q C 0.146 175.896 176.000 -0.417 0.000 0.964 20 Q CA 1.165 56.879 55.803 -0.148 0.000 0.838 20 Q CB 0.010 28.748 28.738 0.000 0.000 0.906 20 Q HN -0.014 nan 8.270 nan 0.000 0.444 21 N N -0.823 117.619 118.700 -0.431 0.000 2.699 21 N HA 0.172 4.912 4.740 0.000 0.000 0.271 21 N C -2.655 172.436 175.510 -0.699 0.000 1.216 21 N CA -1.344 51.430 53.050 -0.461 0.000 0.844 21 N CB 1.651 40.001 38.487 -0.229 0.000 1.462 21 N HN -0.096 nan 8.380 nan 0.000 0.555 22 P HA 0.020 nan 4.420 nan 0.000 0.236 22 P C 0.759 177.287 177.300 -1.286 0.000 1.177 22 P CA 0.681 62.751 63.100 -1.716 0.000 0.773 22 P CB 0.303 30.564 31.700 -2.399 0.000 0.878 23 H N 0.681 119.397 119.070 -0.589 0.000 2.357 23 H HA 0.014 4.570 4.556 0.000 0.000 0.301 23 H C -0.521 174.651 175.328 -0.259 0.000 1.082 23 H CA 1.687 57.569 56.048 -0.277 0.000 1.342 23 H CB -2.071 27.570 29.762 -0.203 0.000 1.389 23 H HN 0.258 nan 8.280 nan 0.000 0.511 24 P HA -0.099 nan 4.420 nan 0.000 0.215 24 P C 1.669 178.625 177.300 -0.572 0.000 1.153 24 P CA 1.788 64.641 63.100 -0.413 0.000 0.853 24 P CB -0.138 31.233 31.700 -0.549 0.000 0.788 25 A N -1.082 121.360 122.820 -0.630 0.000 1.873 25 A HA -0.264 4.056 4.320 0.000 0.000 0.218 25 A C 2.101 179.639 177.584 -0.077 0.000 1.193 25 A CA 1.738 53.582 52.037 -0.321 0.000 0.629 25 A CB -2.066 16.808 19.000 -0.211 0.000 0.826 25 A HN 0.097 nan 8.150 nan 0.000 0.447 26 Y N -0.125 120.116 120.300 -0.098 0.000 2.151 26 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 26 Y C 2.990 178.889 175.900 -0.001 0.000 1.166 26 Y CA 0.470 58.551 58.100 -0.031 0.000 1.163 26 Y CB -1.242 37.187 38.460 -0.051 0.000 0.974 26 Y HN 0.347 nan 8.280 nan 0.000 0.511 27 A N -0.118 122.786 122.820 0.140 0.000 1.902 27 A HA -0.081 4.239 4.320 0.000 0.000 0.217 27 A C 2.528 180.166 177.584 0.091 0.000 1.181 27 A CA 1.906 54.001 52.037 0.097 0.000 0.623 27 A CB -1.175 17.857 19.000 0.053 0.000 0.818 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 A N -0.176 122.693 122.820 0.081 0.000 1.902 28 A HA -0.024 4.296 4.320 0.000 0.000 0.217 28 A C 2.168 179.818 177.584 0.110 0.000 1.181 28 A CA 1.442 53.550 52.037 0.119 0.000 0.623 28 A CB -0.622 18.503 19.000 0.209 0.000 0.818 28 A HN 0.473 nan 8.150 nan 0.000 0.443 29 L N -1.007 120.288 121.223 0.120 0.000 1.989 29 L HA -0.246 4.094 4.340 0.000 0.000 0.211 29 L C 2.886 179.820 176.870 0.107 0.000 1.071 29 L CA 1.822 56.733 54.840 0.119 0.000 0.749 29 L CB -0.586 41.567 42.059 0.156 0.000 0.890 29 L HN 0.352 nan 8.230 nan 0.000 0.431 30 R N -0.281 120.286 120.500 0.111 0.000 2.103 30 R HA -0.194 4.146 4.340 0.000 0.000 0.242 30 R C 2.330 178.684 176.300 0.090 0.000 1.142 30 R CA 1.509 57.669 56.100 0.099 0.000 0.960 30 R CB -0.476 29.887 30.300 0.104 0.000 0.858 30 R HN 0.434 nan 8.270 nan 0.000 0.439 31 A N 0.964 123.836 122.820 0.087 0.000 1.854 31 A HA -0.108 4.212 4.320 0.000 0.000 0.214 31 A C 1.782 179.407 177.584 0.069 0.000 1.192 31 A CA 1.085 53.167 52.037 0.075 0.000 0.611 31 A CB -0.011 19.032 19.000 0.073 0.000 0.832 31 A HN 0.178 nan 8.150 nan 0.000 0.442 32 E N -1.348 118.894 120.200 0.071 0.000 2.340 32 E HA 0.060 4.410 4.350 0.000 0.000 0.198 32 E C -0.505 176.133 176.600 0.064 0.000 0.961 32 E CA 0.352 56.789 56.400 0.061 0.000 0.905 32 E CB 0.433 30.166 29.700 0.054 0.000 0.884 32 E HN 0.409 nan 8.360 nan 0.000 0.491 33 D N 0.210 120.654 120.400 0.073 0.000 2.846 33 D HA 0.110 4.750 4.640 0.000 0.000 0.279 33 D C -2.077 174.278 176.300 0.092 0.000 1.222 33 D CA -1.471 52.575 54.000 0.077 0.000 0.769 33 D CB 1.091 41.928 40.800 0.062 0.000 1.299 33 D HN -0.144 nan 8.370 nan 0.000 0.537 34 P HA -0.010 nan 4.420 nan 0.000 0.229 34 P C 0.301 177.663 177.300 0.103 0.000 1.160 34 P CA 0.363 63.520 63.100 0.095 0.000 0.777 34 P CB 0.724 32.479 31.700 0.093 0.000 0.814 35 V N 1.233 121.231 119.914 0.140 0.000 2.320 35 V HA 0.325 4.445 4.120 0.000 0.000 0.268 35 V C 0.054 176.317 176.094 0.282 0.000 1.021 35 V CA -0.773 61.653 62.300 0.209 0.000 0.813 35 V CB 0.887 32.837 31.823 0.213 0.000 1.054 35 V HN -0.059 nan 8.190 nan 0.000 0.444 36 R N 3.202 123.814 120.500 0.188 0.000 2.338 36 R HA 0.462 4.802 4.340 0.000 0.000 0.317 36 R C -0.351 175.864 176.300 -0.142 0.000 0.968 36 R CA -0.407 55.720 56.100 0.045 0.000 0.849 36 R CB 1.005 31.325 30.300 0.032 0.000 1.128 36 R HN 0.540 nan 8.270 nan 0.000 0.448 37 K N 5.192 125.281 120.400 -0.519 0.000 2.276 37 K HA 0.242 4.562 4.320 0.000 0.000 0.285 37 K C -0.852 175.455 176.600 -0.488 0.000 1.062 37 K CA -0.329 55.375 56.287 -0.972 0.000 0.918 37 K CB 0.456 32.035 32.500 -1.536 0.000 1.055 37 K HN 0.585 nan 8.250 nan 0.000 0.477 38 L N 3.759 124.753 121.223 -0.382 0.000 2.272 38 L HA 0.335 4.675 4.340 0.000 0.000 0.289 38 L C 0.327 177.062 176.870 -0.225 0.000 1.032 38 L CA -0.686 54.013 54.840 -0.235 0.000 0.810 38 L CB 1.650 43.595 42.059 -0.191 0.000 1.205 38 L HN 0.684 nan 8.230 nan 0.000 0.422 39 A N 6.165 128.880 122.820 -0.174 0.000 3.037 39 A HA 0.408 4.728 4.320 0.000 0.000 0.272 39 A C 0.200 177.723 177.584 -0.102 0.000 1.723 39 A CA -0.311 51.645 52.037 -0.135 0.000 1.413 39 A CB -0.808 18.127 19.000 -0.110 0.000 1.112 39 A HN 0.637 nan 8.150 nan 0.000 0.606 40 L N 0.979 122.135 121.223 -0.112 0.000 2.436 40 L HA 0.209 4.549 4.340 0.000 0.000 0.265 40 L C -1.109 175.730 176.870 -0.051 0.000 1.168 40 L CA -1.809 52.978 54.840 -0.088 0.000 0.815 40 L CB 0.443 42.428 42.059 -0.124 0.000 1.109 40 L HN 0.292 nan 8.230 nan 0.000 0.462 41 P HA -0.174 nan 4.420 nan 0.000 0.216 41 P C 0.310 177.605 177.300 -0.008 0.000 1.154 41 P CA 1.278 64.371 63.100 -0.012 0.000 0.865 41 P CB 0.147 31.849 31.700 0.004 0.000 0.789 42 D N -1.313 119.083 120.400 -0.007 0.000 2.325 42 D HA 0.348 4.988 4.640 0.000 0.000 0.225 42 D C 0.979 177.283 176.300 0.007 0.000 1.096 42 D CA 0.605 54.609 54.000 0.006 0.000 0.844 42 D CB -0.081 40.729 40.800 0.018 0.000 0.925 42 D HN 0.152 nan 8.370 nan 0.000 0.513 43 G N 0.951 109.745 108.800 -0.011 0.000 2.406 43 G HA2 -0.031 3.929 3.960 0.000 0.000 0.680 43 G HA3 -0.031 3.929 3.960 0.000 0.000 0.680 43 G C -3.048 171.830 174.900 -0.037 0.000 1.338 43 G CA -1.260 43.834 45.100 -0.009 0.000 0.941 43 G HN -0.149 nan 8.290 nan 0.000 0.633 44 P HA 0.556 nan 4.420 nan 0.000 0.275 44 P C -0.428 176.823 177.300 -0.082 0.000 1.228 44 P CA -0.378 62.654 63.100 -0.114 0.000 0.786 44 P CB 1.592 33.204 31.700 -0.147 0.000 0.927 45 V N 2.717 122.535 119.914 -0.159 0.000 2.686 45 V HA 0.304 4.424 4.120 0.000 0.000 0.306 45 V C -0.739 175.275 176.094 -0.133 0.000 1.065 45 V CA -0.530 61.720 62.300 -0.084 0.000 0.894 45 V CB 1.480 33.230 31.823 -0.122 0.000 1.004 45 V HN 0.508 nan 8.190 nan 0.000 0.424 46 W N 4.593 125.836 121.300 -0.096 0.000 2.316 46 W HA 0.681 5.341 4.660 -0.000 0.000 0.321 46 W C -0.299 176.161 176.519 -0.097 0.000 1.203 46 W CA -0.423 56.873 57.345 -0.081 0.000 1.214 46 W CB 1.019 30.433 29.460 -0.076 0.000 1.169 46 W HN 0.388 nan 8.180 nan 0.000 0.561 47 L N 4.390 125.703 121.223 0.151 0.000 2.349 47 L HA 0.539 4.879 4.340 0.000 0.000 0.278 47 L C -1.341 175.570 176.870 0.068 0.000 0.996 47 L CA -0.834 54.054 54.840 0.081 0.000 0.825 47 L CB 0.649 42.775 42.059 0.112 0.000 1.243 47 L HN 0.201 nan 8.230 nan 0.000 0.412 48 L N 4.476 125.685 121.223 -0.024 0.000 2.275 48 L HA 0.559 4.899 4.340 0.000 0.000 0.288 48 L C 1.210 178.042 176.870 -0.064 0.000 1.046 48 L CA 0.352 55.148 54.840 -0.074 0.000 0.805 48 L CB 1.530 43.453 42.059 -0.228 0.000 1.193 48 L HN 0.835 nan 8.230 nan 0.000 0.426 49 T N -1.405 113.137 114.554 -0.019 0.000 2.958 49 T HA 0.273 4.623 4.350 0.000 0.000 0.256 49 T C 0.846 175.554 174.700 0.014 0.000 0.983 49 T CA -0.352 61.740 62.100 -0.014 0.000 0.924 49 T CB 0.133 69.022 68.868 0.036 0.000 1.136 49 T HN 0.307 nan 8.240 nan 0.000 0.506 50 R N 0.639 121.160 120.500 0.034 0.000 2.390 50 R HA 0.362 4.702 4.340 0.000 0.000 0.291 50 R C 0.630 176.974 176.300 0.072 0.000 1.070 50 R CA -0.520 55.630 56.100 0.083 0.000 1.014 50 R CB 0.600 30.960 30.300 0.099 0.000 1.007 50 R HN 0.190 nan 8.270 nan 0.000 0.466 51 Y N 3.050 123.348 120.300 -0.002 0.000 2.097 51 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 51 Y C 2.097 177.956 175.900 -0.068 0.000 1.152 51 Y CA 2.318 60.373 58.100 -0.074 0.000 1.136 51 Y CB -0.175 38.237 38.460 -0.081 0.000 0.975 51 Y HN 0.770 nan 8.280 nan 0.000 0.498 52 A N 0.028 122.933 122.820 0.141 0.000 1.940 52 A HA -0.205 4.115 4.320 0.000 0.000 0.219 52 A C 1.880 179.475 177.584 0.018 0.000 1.176 52 A CA 2.082 54.161 52.037 0.071 0.000 0.631 52 A CB -0.855 18.239 19.000 0.157 0.000 0.814 52 A HN 0.572 nan 8.150 nan 0.000 0.446 53 D N -0.503 119.928 120.400 0.050 0.000 2.117 53 D HA -0.074 4.566 4.640 0.000 0.000 0.198 53 D C 2.041 178.271 176.300 -0.118 0.000 0.982 53 D CA 1.266 55.321 54.000 0.091 0.000 0.828 53 D CB -0.372 40.469 40.800 0.068 0.000 0.967 53 D HN 0.200 nan 8.370 nan 0.000 0.464 54 V N 1.239 121.039 119.914 -0.190 0.000 2.358 54 V HA -0.187 3.933 4.120 0.000 0.000 0.246 54 V C 2.497 178.510 176.094 -0.136 0.000 1.047 54 V CA 1.358 63.506 62.300 -0.254 0.000 1.035 54 V CB -0.249 31.440 31.823 -0.223 0.000 0.658 54 V HN 0.145 nan 8.190 nan 0.000 0.452 55 R N -0.102 120.270 120.500 -0.212 0.000 2.075 55 R HA -0.165 4.175 4.340 0.000 0.000 0.232 55 R C 2.285 178.651 176.300 0.110 0.000 1.126 55 R CA 1.633 57.652 56.100 -0.135 0.000 0.963 55 R CB -0.540 29.475 30.300 -0.474 0.000 0.858 55 R HN 0.670 nan 8.270 nan 0.000 0.435 56 E N 0.621 120.864 120.200 0.071 0.000 2.051 56 E HA -0.152 4.198 4.350 0.000 0.000 0.192 56 E C 1.874 178.582 176.600 0.181 0.000 0.991 56 E CA 1.181 57.678 56.400 0.162 0.000 0.799 56 E CB -0.002 29.830 29.700 0.221 0.000 0.748 56 E HN 0.277 nan 8.360 nan 0.000 0.449 57 A N 0.451 123.309 122.820 0.063 0.000 1.940 57 A HA -0.167 4.153 4.320 0.000 0.000 0.219 57 A C 1.957 179.502 177.584 -0.066 0.000 1.176 57 A CA 1.195 53.168 52.037 -0.107 0.000 0.631 57 A CB -1.011 17.694 19.000 -0.492 0.000 0.814 57 A HN 0.416 nan 8.150 nan 0.000 0.446 58 F N -0.260 119.683 119.950 -0.010 0.000 2.250 58 F HA -0.147 4.380 4.527 0.000 0.000 0.301 58 F C 1.891 177.688 175.800 -0.006 0.000 1.077 58 F CA 1.475 59.482 58.000 0.012 0.000 1.348 58 F CB 0.274 39.323 39.000 0.081 0.000 1.040 58 F HN 0.200 nan 8.300 nan 0.000 0.509 59 V N -4.085 115.938 119.914 0.182 0.000 3.319 59 V HA 0.201 4.321 4.120 0.000 0.000 0.317 59 V C -0.187 175.945 176.094 0.064 0.000 1.411 59 V CA -0.401 61.942 62.300 0.072 0.000 1.112 59 V CB -0.227 31.606 31.823 0.017 0.000 1.031 59 V HN -0.043 nan 8.190 nan 0.000 0.448 60 D N 3.108 123.555 120.400 0.078 0.000 2.336 60 D HA 0.305 4.945 4.640 0.000 0.000 0.249 60 D C -1.108 175.214 176.300 0.037 0.000 1.213 60 D CA -2.129 51.911 54.000 0.067 0.000 0.870 60 D CB 2.085 42.958 40.800 0.121 0.000 1.076 60 D HN 0.197 nan 8.370 nan 0.000 0.483 61 P HA -0.093 nan 4.420 nan 0.000 0.225 61 P C 0.874 178.172 177.300 -0.003 0.000 1.148 61 P CA 0.647 63.756 63.100 0.016 0.000 0.779 61 P CB 0.315 32.022 31.700 0.012 0.000 0.780 62 R N -0.573 119.918 120.500 -0.014 0.000 2.237 62 R HA 0.081 4.421 4.340 0.000 0.000 0.219 62 R C 0.855 177.115 176.300 -0.068 0.000 1.080 62 R CA 0.428 56.498 56.100 -0.050 0.000 0.995 62 R CB -0.480 29.798 30.300 -0.036 0.000 0.875 62 R HN 0.253 nan 8.270 nan 0.000 0.462 63 L N 1.518 122.721 121.223 -0.033 0.000 2.287 63 L HA 0.212 4.552 4.340 0.000 0.000 0.280 63 L C 0.039 176.909 176.870 -0.000 0.000 1.055 63 L CA -0.413 54.400 54.840 -0.045 0.000 0.863 63 L CB 1.414 43.423 42.059 -0.083 0.000 1.245 63 L HN -0.034 nan 8.230 nan 0.000 0.432 64 S N 1.629 117.353 115.700 0.040 0.000 2.646 64 S HA 0.348 4.818 4.470 0.000 0.000 0.276 64 S C 0.955 175.713 174.600 0.264 0.000 1.222 64 S CA -0.649 57.639 58.200 0.145 0.000 1.014 64 S CB 1.108 64.401 63.200 0.156 0.000 0.991 64 S HN 0.472 nan 8.310 nan 0.000 0.533 65 K N 1.340 121.893 120.400 0.255 0.000 2.404 65 K HA 0.146 4.466 4.320 0.000 0.000 0.194 65 K C -0.265 176.551 176.600 0.361 0.000 1.023 65 K CA 0.071 56.527 56.287 0.281 0.000 1.094 65 K CB -0.181 32.358 32.500 0.066 0.000 0.841 65 K HN 0.553 nan 8.250 nan 0.000 0.523 66 D N 1.384 121.974 120.400 0.318 0.000 2.352 66 D HA -0.043 4.597 4.640 0.000 0.000 0.245 66 D C 1.130 177.343 176.300 -0.145 0.000 1.224 66 D CA -0.452 53.632 54.000 0.139 0.000 0.879 66 D CB 0.389 41.266 40.800 0.127 0.000 1.057 66 D HN 0.104 nan 8.370 nan 0.000 0.491 67 W N 5.272 126.126 121.300 -0.744 0.000 2.538 67 W HA -0.043 4.617 4.660 0.000 0.000 0.254 67 W C 0.914 176.991 176.519 -0.737 0.000 1.249 67 W CA -0.027 56.484 57.345 -1.389 0.000 1.253 67 W CB -1.009 27.994 29.460 -0.762 0.000 1.130 67 W HN 0.376 nan 8.180 nan 0.000 0.618 68 R N -0.146 120.160 120.500 -0.323 0.000 2.285 68 R HA -0.098 4.242 4.340 0.000 0.000 0.213 68 R C 1.642 177.722 176.300 -0.366 0.000 1.068 68 R CA 1.369 57.224 56.100 -0.408 0.000 1.004 68 R CB -0.708 29.419 30.300 -0.288 0.000 0.873 68 R HN 0.362 nan 8.270 nan 0.000 0.467 69 H N -0.140 118.821 119.070 -0.182 0.000 2.489 69 H HA -0.006 4.550 4.556 0.000 0.000 0.293 69 H C 1.820 177.120 175.328 -0.046 0.000 1.066 69 H CA 0.961 56.968 56.048 -0.067 0.000 1.305 69 H CB 0.158 29.941 29.762 0.035 0.000 1.386 69 H HN 0.075 nan 8.280 nan 0.000 0.551 70 R N 0.197 120.681 120.500 -0.026 0.000 2.152 70 R HA -0.023 4.317 4.340 0.000 0.000 0.232 70 R C 0.133 176.407 176.300 -0.045 0.000 1.117 70 R CA 0.510 56.614 56.100 0.007 0.000 0.981 70 R CB -0.037 30.239 30.300 -0.040 0.000 0.870 70 R HN 0.244 nan 8.270 nan 0.000 0.451 71 L N 2.422 123.575 121.223 -0.116 0.000 2.375 71 L HA 0.269 4.609 4.340 0.000 0.000 0.271 71 L C -1.963 174.868 176.870 -0.065 0.000 1.107 71 L CA -2.348 52.423 54.840 -0.115 0.000 0.806 71 L CB 0.534 42.486 42.059 -0.179 0.000 1.146 71 L HN -0.110 nan 8.230 nan 0.000 0.447 72 P HA -0.024 nan 4.420 nan 0.000 0.269 72 P C 0.222 177.498 177.300 -0.041 0.000 1.215 72 P CA -0.188 62.894 63.100 -0.030 0.000 0.780 72 P CB 0.791 32.475 31.700 -0.027 0.000 0.898 73 E N 2.274 122.460 120.200 -0.023 0.000 2.114 73 E HA -0.298 4.052 4.350 0.000 0.000 0.199 73 E C 1.091 177.668 176.600 -0.039 0.000 1.008 73 E CA 2.386 58.770 56.400 -0.028 0.000 0.810 73 E CB -0.498 29.198 29.700 -0.007 0.000 0.739 73 E HN 0.520 nan 8.360 nan 0.000 0.456 74 D N -0.463 119.917 120.400 -0.033 0.000 2.310 74 D HA -0.175 4.465 4.640 0.000 0.000 0.212 74 D C 1.331 177.604 176.300 -0.045 0.000 0.965 74 D CA 0.791 54.771 54.000 -0.034 0.000 0.879 74 D CB -0.221 40.564 40.800 -0.026 0.000 0.921 74 D HN 0.256 nan 8.370 nan 0.000 0.510 75 Q N -0.375 119.389 119.800 -0.060 0.000 2.319 75 Q HA 0.213 4.553 4.340 0.000 0.000 0.202 75 Q C 1.558 177.499 176.000 -0.097 0.000 0.896 75 Q CA -0.041 55.716 55.803 -0.076 0.000 0.942 75 Q CB 0.565 29.253 28.738 -0.084 0.000 1.083 75 Q HN 0.440 nan 8.270 nan 0.000 0.510 76 R N 0.036 120.478 120.500 -0.096 0.000 2.100 76 R HA 0.119 4.459 4.340 0.000 0.000 0.220 76 R C 2.186 178.436 176.300 -0.083 0.000 1.091 76 R CA 0.852 56.882 56.100 -0.116 0.000 0.986 76 R CB -0.144 30.077 30.300 -0.132 0.000 0.888 76 R HN 0.102 nan 8.270 nan 0.000 0.444 77 A N 1.696 124.480 122.820 -0.059 0.000 1.948 77 A HA -0.200 4.120 4.320 0.000 0.000 0.220 77 A C 1.280 178.844 177.584 -0.033 0.000 1.177 77 A CA 1.852 53.865 52.037 -0.040 0.000 0.636 77 A CB -0.275 18.706 19.000 -0.030 0.000 0.815 77 A HN 0.179 nan 8.150 nan 0.000 0.449 78 D N -1.051 119.325 120.400 -0.039 0.000 2.339 78 D HA 0.119 4.759 4.640 0.000 0.000 0.217 78 D C 0.142 176.425 176.300 -0.029 0.000 1.050 78 D CA 0.204 54.185 54.000 -0.030 0.000 0.856 78 D CB 0.083 40.865 40.800 -0.031 0.000 0.922 78 D HN 0.269 nan 8.370 nan 0.000 0.518 79 M N 1.788 121.364 119.600 -0.040 0.000 2.318 79 M HA 0.304 4.784 4.480 0.000 0.000 0.347 79 M C -2.211 174.114 176.300 0.041 0.000 1.175 79 M CA -2.412 52.867 55.300 -0.035 0.000 1.075 79 M CB 0.878 33.404 32.600 -0.123 0.000 1.614 79 M HN -0.257 nan 8.290 nan 0.000 0.456 80 P HA 0.127 nan 4.420 nan 0.000 0.269 80 P C 0.021 177.503 177.300 0.303 0.000 1.209 80 P CA -0.032 63.171 63.100 0.172 0.000 0.776 80 P CB 0.423 32.239 31.700 0.194 0.000 0.876 81 A N 2.498 125.427 122.820 0.181 0.000 2.121 81 A HA 0.067 4.387 4.320 0.000 0.000 0.218 81 A C 1.039 178.651 177.584 0.046 0.000 1.154 81 A CA 1.581 53.716 52.037 0.163 0.000 0.679 81 A CB -0.745 18.293 19.000 0.064 0.000 0.795 81 A HN 0.759 nan 8.150 nan 0.000 0.458 82 T N -6.394 108.092 114.554 -0.113 0.000 2.853 82 T HA 0.511 4.861 4.350 0.000 0.000 0.311 82 T C -2.644 171.658 174.700 -0.663 0.000 1.307 82 T CA -0.827 60.886 62.100 -0.646 0.000 1.019 82 T CB 1.896 70.562 68.868 -0.336 0.000 1.264 82 T HN -0.100 nan 8.240 nan 0.000 0.497 83 P HA 0.147 nan 4.420 nan 0.000 0.222 83 P C 0.480 177.641 177.300 -0.230 0.000 1.153 83 P CA 0.881 63.659 63.100 -0.538 0.000 0.798 83 P CB 0.171 31.530 31.700 -0.568 0.000 0.796 84 T N -0.116 114.299 114.554 -0.231 0.000 3.105 84 T HA 0.374 4.724 4.350 0.000 0.000 0.321 84 T C -3.072 171.572 174.700 -0.094 0.000 1.135 84 T CA -2.004 60.036 62.100 -0.100 0.000 1.053 84 T CB 1.848 70.688 68.868 -0.047 0.000 1.133 84 T HN -0.226 nan 8.240 nan 0.000 0.463 85 P HA 0.239 nan 4.420 nan 0.000 0.225 85 P C -0.136 177.156 177.300 -0.013 0.000 1.768 85 P CA -0.226 62.856 63.100 -0.030 0.000 0.943 85 P CB -0.630 31.068 31.700 -0.004 0.000 1.936 86 M N 1.122 120.707 119.600 -0.024 0.000 2.235 86 M HA 0.297 4.777 4.480 0.000 0.000 0.351 86 M C 2.070 178.391 176.300 0.034 0.000 1.178 86 M CA -0.397 54.903 55.300 0.000 0.000 1.143 86 M CB 1.218 33.812 32.600 -0.010 0.000 1.530 86 M HN 0.025 nan 8.290 nan 0.000 0.461 87 M N 1.263 120.908 119.600 0.075 0.000 2.374 87 M HA -0.034 4.446 4.480 0.000 0.000 0.264 87 M C 1.456 177.934 176.300 0.296 0.000 1.067 87 M CA 1.739 57.153 55.300 0.189 0.000 1.103 87 M CB -0.429 32.267 32.600 0.159 0.000 1.402 87 M HN 0.747 nan 8.290 nan 0.000 0.444 88 I N 1.135 121.793 120.570 0.148 0.000 2.830 88 I HA -0.105 4.065 4.170 0.000 0.000 0.263 88 I C 1.263 177.325 176.117 -0.092 0.000 1.230 88 I CA 0.755 62.075 61.300 0.033 0.000 1.480 88 I CB 0.158 38.159 38.000 0.002 0.000 1.095 88 I HN 0.384 nan 8.210 nan 0.000 0.455 89 L N 0.413 121.623 121.223 -0.021 0.000 2.700 89 L HA 0.281 4.621 4.340 0.000 0.000 0.234 89 L C 0.061 176.933 176.870 0.004 0.000 1.156 89 L CA -0.032 54.779 54.840 -0.049 0.000 0.946 89 L CB -0.141 41.844 42.059 -0.122 0.000 1.216 89 L HN 0.183 nan 8.230 nan 0.000 0.493 90 M N -1.022 118.635 119.600 0.095 0.000 2.644 90 M HA 0.396 4.876 4.480 0.000 0.000 0.304 90 M C -1.155 175.275 176.300 0.218 0.000 1.215 90 M CA -0.700 54.690 55.300 0.151 0.000 0.871 90 M CB 2.587 35.293 32.600 0.176 0.000 1.740 90 M HN -0.172 nan 8.290 nan 0.000 0.464 91 D N 1.262 121.770 120.400 0.180 0.000 2.385 91 D HA 0.506 5.146 4.640 0.000 0.000 0.254 91 D C -2.411 173.987 176.300 0.165 0.000 1.053 91 D CA -1.299 52.797 54.000 0.160 0.000 0.992 91 D CB 0.746 41.632 40.800 0.143 0.000 1.145 91 D HN 0.155 nan 8.370 nan 0.000 0.523 92 P HA 0.092 nan 4.420 nan 0.000 0.269 92 P C -1.649 175.703 177.300 0.087 0.000 1.215 92 P CA -0.676 62.496 63.100 0.121 0.000 0.780 92 P CB 0.159 31.912 31.700 0.088 0.000 0.898 93 P HA -0.037 nan 4.420 nan 0.000 0.230 93 P C 0.488 177.818 177.300 0.050 0.000 1.168 93 P CA 0.947 64.079 63.100 0.053 0.000 0.793 93 P CB 0.237 31.957 31.700 0.033 0.000 0.851 94 D N -0.538 119.900 120.400 0.064 0.000 2.117 94 D HA -0.203 4.437 4.640 0.000 0.000 0.197 94 D C 1.959 178.293 176.300 0.056 0.000 0.987 94 D CA 1.082 55.113 54.000 0.052 0.000 0.829 94 D CB -0.947 39.888 40.800 0.059 0.000 0.961 94 D HN 0.366 nan 8.370 nan 0.000 0.460 95 H N 0.821 119.909 119.070 0.031 0.000 2.319 95 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 95 H C 1.484 176.807 175.328 -0.007 0.000 1.092 95 H CA 2.103 58.169 56.048 0.029 0.000 1.302 95 H CB 0.090 29.874 29.762 0.036 0.000 1.373 95 H HN 0.054 nan 8.280 nan 0.000 0.497 96 T N 1.142 115.631 114.554 -0.108 0.000 2.684 96 T HA -0.190 4.160 4.350 0.000 0.000 0.267 96 T C 2.148 176.754 174.700 -0.157 0.000 1.036 96 T CA 1.675 63.684 62.100 -0.152 0.000 1.148 96 T CB -0.303 68.553 68.868 -0.020 0.000 0.863 96 T HN 0.392 nan 8.240 nan 0.000 0.436 97 R N 0.835 121.282 120.500 -0.088 0.000 2.080 97 R HA -0.044 4.296 4.340 0.000 0.000 0.236 97 R C 2.430 178.680 176.300 -0.083 0.000 1.137 97 R CA 1.408 57.470 56.100 -0.064 0.000 0.943 97 R CB -0.528 29.754 30.300 -0.031 0.000 0.846 97 R HN 0.360 nan 8.270 nan 0.000 0.431 98 L N 0.166 121.328 121.223 -0.101 0.000 2.093 98 L HA -0.114 4.226 4.340 0.000 0.000 0.208 98 L C 2.825 179.620 176.870 -0.125 0.000 1.085 98 L CA 1.282 56.069 54.840 -0.089 0.000 0.755 98 L CB -0.372 41.652 42.059 -0.058 0.000 0.904 98 L HN 0.206 nan 8.230 nan 0.000 0.435 99 R N 0.941 121.292 120.500 -0.250 0.000 2.092 99 R HA -0.168 4.172 4.340 0.000 0.000 0.231 99 R C 2.206 178.430 176.300 -0.126 0.000 1.119 99 R CA 1.572 57.527 56.100 -0.241 0.000 0.970 99 R CB -0.291 29.717 30.300 -0.487 0.000 0.864 99 R HN 0.175 nan 8.270 nan 0.000 0.440 100 K N 0.025 120.354 120.400 -0.119 0.000 2.097 100 K HA -0.119 4.201 4.320 0.000 0.000 0.206 100 K C 2.003 178.586 176.600 -0.027 0.000 1.049 100 K CA 1.503 57.754 56.287 -0.059 0.000 0.933 100 K CB -0.224 32.244 32.500 -0.054 0.000 0.717 100 K HN 0.322 nan 8.250 nan 0.000 0.442 101 L N 0.382 121.587 121.223 -0.030 0.000 2.141 101 L HA -0.091 4.249 4.340 0.000 0.000 0.209 101 L C 1.966 178.850 176.870 0.022 0.000 1.094 101 L CA 0.922 55.758 54.840 -0.007 0.000 0.763 101 L CB 0.031 42.082 42.059 -0.013 0.000 0.908 101 L HN 0.041 nan 8.230 nan 0.000 0.437 102 V N -0.641 119.292 119.914 0.031 0.000 3.471 102 V HA 0.112 4.232 4.120 0.000 0.000 0.258 102 V C 2.284 178.483 176.094 0.175 0.000 1.192 102 V CA 1.011 63.374 62.300 0.105 0.000 1.116 102 V CB 0.223 32.091 31.823 0.075 0.000 0.792 102 V HN 0.581 nan 8.190 nan 0.000 0.459 103 G N 1.184 110.037 108.800 0.089 0.000 2.469 103 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 103 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 103 G C 1.543 176.515 174.900 0.120 0.000 1.150 103 G CA 0.990 46.150 45.100 0.100 0.000 0.763 103 G HN 0.541 nan 8.290 nan 0.000 0.561 104 R N 0.605 121.150 120.500 0.075 0.000 2.117 104 R HA -0.053 4.287 4.340 0.000 0.000 0.243 104 R C 2.481 178.797 176.300 0.027 0.000 1.143 104 R CA 1.574 57.699 56.100 0.041 0.000 0.968 104 R CB -0.814 29.496 30.300 0.018 0.000 0.863 104 R HN 0.304 nan 8.270 nan 0.000 0.444 105 S N 0.169 115.895 115.700 0.044 0.000 2.522 105 S HA 0.070 4.540 4.470 0.000 0.000 0.227 105 S C 0.686 175.097 174.600 -0.315 0.000 0.986 105 S CA 0.634 58.758 58.200 -0.127 0.000 0.929 105 S CB 0.052 63.158 63.200 -0.156 0.000 0.769 105 S HN 0.224 nan 8.310 nan 0.000 0.529 106 F N 1.770 121.713 119.950 -0.012 0.000 2.735 106 F HA 0.190 4.717 4.527 0.000 0.000 0.308 106 F C 1.215 177.010 175.800 -0.009 0.000 1.112 106 F CA -0.659 57.333 58.000 -0.013 0.000 1.235 106 F CB -0.270 38.721 39.000 -0.016 0.000 1.027 106 F HN -0.011 nan 8.300 nan 0.000 0.528 107 T N -2.242 112.370 114.554 0.097 0.000 2.856 107 T HA -0.020 4.330 4.350 0.000 0.000 0.329 107 T C 1.523 176.251 174.700 0.046 0.000 1.094 107 T CA 0.165 62.302 62.100 0.062 0.000 1.112 107 T CB 1.400 70.285 68.868 0.029 0.000 1.009 107 T HN 0.076 nan 8.240 nan 0.000 0.550 108 V N 2.439 122.378 119.914 0.043 0.000 2.343 108 V HA -0.176 3.944 4.120 0.000 0.000 0.247 108 V C 2.728 178.834 176.094 0.020 0.000 1.051 108 V CA 1.610 63.932 62.300 0.036 0.000 1.036 108 V CB -0.712 31.133 31.823 0.037 0.000 0.654 108 V HN 0.892 nan 8.190 nan 0.000 0.451 109 R N -0.640 119.867 120.500 0.011 0.000 2.081 109 R HA -0.073 4.267 4.340 0.000 0.000 0.235 109 R C 2.539 178.833 176.300 -0.010 0.000 1.131 109 R CA 1.450 57.551 56.100 0.002 0.000 0.960 109 R CB -0.532 29.768 30.300 -0.000 0.000 0.856 109 R HN 0.428 nan 8.270 nan 0.000 0.436 110 R N 0.413 120.900 120.500 -0.021 0.000 2.083 110 R HA -0.049 4.291 4.340 0.000 0.000 0.237 110 R C 2.212 178.477 176.300 -0.057 0.000 1.137 110 R CA 1.272 57.342 56.100 -0.050 0.000 0.951 110 R CB -0.374 29.879 30.300 -0.079 0.000 0.851 110 R HN 0.225 nan 8.270 nan 0.000 0.434 111 M N 0.863 120.442 119.600 -0.035 0.000 2.117 111 M HA -0.116 4.364 4.480 0.000 0.000 0.262 111 M C 1.620 177.916 176.300 -0.007 0.000 1.065 111 M CA 1.301 56.590 55.300 -0.019 0.000 1.114 111 M CB -1.274 31.340 32.600 0.023 0.000 1.361 111 M HN 0.033 nan 8.290 nan 0.000 0.408 112 N N 0.869 119.570 118.700 0.002 0.000 2.137 112 N HA -0.171 4.569 4.740 0.000 0.000 0.190 112 N C 1.533 177.042 175.510 -0.002 0.000 1.017 112 N CA 1.176 54.229 53.050 0.007 0.000 0.859 112 N CB -0.355 38.138 38.487 0.010 0.000 1.002 112 N HN 0.528 nan 8.380 nan 0.000 0.428 113 E N 0.149 120.342 120.200 -0.013 0.000 2.265 113 E HA -0.051 4.299 4.350 0.000 0.000 0.196 113 E C 1.493 178.081 176.600 -0.020 0.000 0.996 113 E CA 0.345 56.735 56.400 -0.017 0.000 0.832 113 E CB -0.012 29.672 29.700 -0.027 0.000 0.756 113 E HN 0.359 nan 8.360 nan 0.000 0.491 114 L N 0.436 121.646 121.223 -0.023 0.000 2.492 114 L HA -0.036 4.304 4.340 0.000 0.000 0.223 114 L C 2.324 179.189 176.870 -0.009 0.000 1.132 114 L CA 0.290 55.116 54.840 -0.023 0.000 0.850 114 L CB -0.084 41.955 42.059 -0.033 0.000 0.966 114 L HN 0.145 nan 8.230 nan 0.000 0.454 115 E N 1.045 121.245 120.200 -0.000 0.000 2.085 115 E HA -0.224 4.126 4.350 0.000 0.000 0.194 115 E C -0.603 176.002 176.600 0.009 0.000 0.994 115 E CA 1.352 57.757 56.400 0.009 0.000 0.801 115 E CB -0.426 29.284 29.700 0.016 0.000 0.743 115 E HN 0.314 nan 8.360 nan 0.000 0.453 116 P HA -0.175 nan 4.420 nan 0.000 0.215 116 P C 1.106 178.409 177.300 0.004 0.000 1.157 116 P CA 1.470 64.574 63.100 0.006 0.000 0.868 116 P CB -0.033 31.669 31.700 0.003 0.000 0.788 117 R N 0.124 120.623 120.500 -0.003 0.000 2.075 117 R HA -0.021 4.319 4.340 0.000 0.000 0.232 117 R C 2.143 178.439 176.300 -0.006 0.000 1.126 117 R CA 1.421 57.518 56.100 -0.006 0.000 0.963 117 R CB -1.615 28.678 30.300 -0.013 0.000 0.858 117 R HN 0.130 nan 8.270 nan 0.000 0.435 118 I N -0.020 120.545 120.570 -0.007 0.000 2.208 118 I HA -0.298 3.872 4.170 0.000 0.000 0.245 118 I C 1.826 177.943 176.117 -0.000 0.000 1.097 118 I CA 1.912 63.206 61.300 -0.010 0.000 1.363 118 I CB -0.505 37.492 38.000 -0.005 0.000 1.051 118 I HN 0.205 nan 8.210 nan 0.000 0.413 119 T N 0.058 114.620 114.554 0.013 0.000 2.746 119 T HA -0.193 4.157 4.350 0.000 0.000 0.267 119 T C 1.751 176.467 174.700 0.027 0.000 1.039 119 T CA 1.419 63.535 62.100 0.027 0.000 1.142 119 T CB -0.283 68.603 68.868 0.029 0.000 0.866 119 T HN 0.427 nan 8.240 nan 0.000 0.444 120 E N 0.460 120.670 120.200 0.017 0.000 2.110 120 E HA -0.064 4.286 4.350 0.000 0.000 0.193 120 E C 2.174 178.785 176.600 0.017 0.000 0.988 120 E CA 0.877 57.287 56.400 0.017 0.000 0.804 120 E CB -0.281 29.425 29.700 0.010 0.000 0.745 120 E HN 0.496 nan 8.360 nan 0.000 0.458 121 I N 1.069 121.642 120.570 0.006 0.000 2.179 121 I HA -0.267 3.903 4.170 0.000 0.000 0.242 121 I C 2.572 178.696 176.117 0.011 0.000 1.088 121 I CA 1.008 62.305 61.300 -0.004 0.000 1.357 121 I CB -0.322 37.659 38.000 -0.031 0.000 1.051 121 I HN 0.076 nan 8.210 nan 0.000 0.409 122 A N 0.591 123.421 122.820 0.016 0.000 1.877 122 A HA -0.236 4.085 4.320 0.000 0.000 0.216 122 A C 1.970 179.644 177.584 0.150 0.000 1.186 122 A CA 2.086 54.169 52.037 0.077 0.000 0.620 122 A CB -0.659 18.390 19.000 0.082 0.000 0.822 122 A HN 0.334 nan 8.150 nan 0.000 0.443 123 D N -0.229 120.226 120.400 0.093 0.000 2.123 123 D HA -0.104 4.536 4.640 0.000 0.000 0.196 123 D C 2.061 178.399 176.300 0.063 0.000 0.992 123 D CA 1.547 55.591 54.000 0.074 0.000 0.833 123 D CB -0.779 40.050 40.800 0.049 0.000 0.954 123 D HN 0.441 nan 8.370 nan 0.000 0.455 124 G N 0.537 109.369 108.800 0.053 0.000 2.418 124 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 124 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 124 G C 1.799 176.735 174.900 0.059 0.000 1.158 124 G CA 0.383 45.509 45.100 0.044 0.000 0.771 124 G HN 0.255 nan 8.290 nan 0.000 0.545 125 L N -0.149 121.131 121.223 0.095 0.000 2.056 125 L HA 0.018 4.358 4.340 0.000 0.000 0.207 125 L C 2.904 179.847 176.870 0.122 0.000 1.078 125 L CA 0.529 55.453 54.840 0.140 0.000 0.749 125 L CB -0.393 41.807 42.059 0.235 0.000 0.901 125 L HN 0.168 nan 8.230 nan 0.000 0.433 126 L N -0.367 120.929 121.223 0.121 0.000 2.042 126 L HA -0.222 4.118 4.340 0.000 0.000 0.210 126 L C 2.827 179.692 176.870 -0.008 0.000 1.076 126 L CA 1.278 56.123 54.840 0.009 0.000 0.749 126 L CB -0.754 41.309 42.059 0.006 0.000 0.893 126 L HN 0.259 nan 8.230 nan 0.000 0.432 127 A N -0.136 122.693 122.820 0.015 0.000 2.019 127 A HA -0.090 4.230 4.320 0.000 0.000 0.219 127 A C 2.237 179.823 177.584 0.002 0.000 1.164 127 A CA 1.661 53.701 52.037 0.006 0.000 0.644 127 A CB -0.843 18.165 19.000 0.013 0.000 0.805 127 A HN 0.476 nan 8.150 nan 0.000 0.449 128 G N -1.265 107.542 108.800 0.011 0.000 2.887 128 G HA2 0.360 4.320 3.960 0.000 0.000 0.211 128 G HA3 0.360 4.320 3.960 0.000 0.000 0.211 128 G C 0.465 175.365 174.900 0.001 0.000 1.152 128 G CA -0.321 44.785 45.100 0.009 0.000 0.769 128 G HN 0.362 nan 8.290 nan 0.000 0.541 129 L N 2.732 123.949 121.223 -0.010 0.000 2.367 129 L HA 0.274 4.614 4.340 0.000 0.000 0.275 129 L C -1.564 175.282 176.870 -0.040 0.000 1.129 129 L CA -1.764 53.059 54.840 -0.030 0.000 0.839 129 L CB 1.036 43.056 42.059 -0.064 0.000 1.133 129 L HN 0.017 nan 8.230 nan 0.000 0.453 130 P HA 0.051 nan 4.420 nan 0.000 0.271 130 P C 0.392 177.667 177.300 -0.043 0.000 1.233 130 P CA -0.297 62.783 63.100 -0.034 0.000 0.789 130 P CB 0.663 32.346 31.700 -0.029 0.000 0.951 131 T N -0.657 113.875 114.554 -0.035 0.000 2.746 131 T HA -0.079 4.271 4.350 0.000 0.000 0.267 131 T C 0.485 175.162 174.700 -0.039 0.000 1.039 131 T CA 1.655 63.733 62.100 -0.036 0.000 1.142 131 T CB -0.505 68.347 68.868 -0.027 0.000 0.866 131 T HN 0.712 nan 8.240 nan 0.000 0.444 132 D N -1.488 118.891 120.400 -0.035 0.000 2.626 132 D HA 0.520 5.160 4.640 0.000 0.000 0.278 132 D C -0.048 176.233 176.300 -0.032 0.000 1.211 132 D CA -0.231 53.749 54.000 -0.034 0.000 0.903 132 D CB 0.663 41.447 40.800 -0.027 0.000 1.408 132 D HN 0.345 nan 8.370 nan 0.000 0.454 133 G N -0.394 108.387 108.800 -0.031 0.000 2.733 133 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 133 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 133 G C -2.783 172.096 174.900 -0.034 0.000 1.373 133 G CA -0.642 44.441 45.100 -0.029 0.000 0.838 133 G HN 0.688 nan 8.290 nan 0.000 0.588 134 P HA 0.490 nan 4.420 nan 0.000 0.275 134 P C 0.173 177.451 177.300 -0.037 0.000 1.227 134 P CA 0.112 63.191 63.100 -0.035 0.000 0.781 134 P CB 1.452 33.133 31.700 -0.031 0.000 0.906 135 V N -0.588 119.300 119.914 -0.043 0.000 2.735 135 V HA 0.500 4.620 4.120 0.000 0.000 0.310 135 V C -0.585 175.486 176.094 -0.038 0.000 1.061 135 V CA -1.073 61.204 62.300 -0.039 0.000 0.913 135 V CB 1.944 33.741 31.823 -0.044 0.000 1.005 135 V HN 0.372 nan 8.190 nan 0.000 0.428 136 D N 3.377 123.759 120.400 -0.030 0.000 2.352 136 D HA 0.181 4.821 4.640 0.000 0.000 0.245 136 D C 0.680 176.977 176.300 -0.005 0.000 1.224 136 D CA -0.237 53.746 54.000 -0.028 0.000 0.879 136 D CB 1.358 42.135 40.800 -0.039 0.000 1.057 136 D HN 0.634 nan 8.370 nan 0.000 0.491 137 L N 4.618 125.839 121.223 -0.003 0.000 2.265 137 L HA -0.114 4.226 4.340 0.000 0.000 0.215 137 L C 1.694 178.624 176.870 0.101 0.000 1.117 137 L CA 1.346 56.209 54.840 0.039 0.000 0.782 137 L CB -0.270 41.790 42.059 0.002 0.000 0.914 137 L HN 0.522 nan 8.230 nan 0.000 0.441 138 M N -1.035 118.595 119.600 0.051 0.000 2.073 138 M HA -0.141 4.340 4.480 0.000 0.000 0.259 138 M C 2.406 178.762 176.300 0.092 0.000 1.079 138 M CA 1.525 56.865 55.300 0.066 0.000 1.131 138 M CB -1.344 31.259 32.600 0.006 0.000 1.316 138 M HN 0.202 nan 8.290 nan 0.000 0.415 139 R N 0.317 120.820 120.500 0.006 0.000 2.105 139 R HA -0.150 4.190 4.340 0.000 0.000 0.239 139 R C 1.653 178.009 176.300 0.094 0.000 1.135 139 R CA 1.304 57.386 56.100 -0.029 0.000 0.967 139 R CB 0.134 30.371 30.300 -0.105 0.000 0.861 139 R HN 0.324 nan 8.270 nan 0.000 0.442 140 E N -1.682 118.576 120.200 0.097 0.000 2.447 140 E HA -0.078 4.272 4.350 0.000 0.000 0.195 140 E C 0.344 177.073 176.600 0.216 0.000 1.028 140 E CA 0.637 57.110 56.400 0.121 0.000 0.876 140 E CB 0.444 30.189 29.700 0.075 0.000 0.885 140 E HN 0.468 nan 8.360 nan 0.000 0.500 141 Y N -0.831 119.499 120.300 0.051 0.000 3.299 141 Y HA 0.279 4.829 4.550 -0.000 0.000 0.195 141 Y C 2.021 177.952 175.900 0.052 0.000 0.972 141 Y CA 0.740 58.861 58.100 0.035 0.000 1.633 141 Y CB -0.267 38.194 38.460 0.002 0.000 1.465 141 Y HN -0.088 nan 8.280 nan 0.000 0.367 142 A N 0.466 123.346 122.820 0.100 0.000 1.933 142 A HA -0.187 4.133 4.320 0.000 0.000 0.218 142 A C 1.913 179.511 177.584 0.023 0.000 1.175 142 A CA 1.904 53.954 52.037 0.021 0.000 0.628 142 A CB -1.242 17.827 19.000 0.115 0.000 0.814 142 A HN 0.659 nan 8.150 nan 0.000 0.444 143 F N 0.133 120.052 119.950 -0.052 0.000 2.187 143 F HA -0.085 4.442 4.527 0.000 0.000 0.295 143 F C 2.419 178.164 175.800 -0.092 0.000 1.091 143 F CA 1.675 59.643 58.000 -0.054 0.000 1.308 143 F CB -0.070 38.914 39.000 -0.027 0.000 1.030 143 F HN 0.158 nan 8.300 nan 0.000 0.487 144 Q N 0.661 120.437 119.800 -0.039 0.000 2.119 144 Q HA -0.113 4.228 4.340 0.000 0.000 0.201 144 Q C 2.453 178.319 176.000 -0.224 0.000 0.972 144 Q CA 1.679 57.406 55.803 -0.127 0.000 0.847 144 Q CB -0.446 28.297 28.738 0.008 0.000 0.903 144 Q HN 0.521 nan 8.270 nan 0.000 0.433 145 I N 1.667 122.086 120.570 -0.252 0.000 2.076 145 I HA -0.241 3.929 4.170 0.000 0.000 0.237 145 I C -0.613 175.378 176.117 -0.209 0.000 1.059 145 I CA 1.412 62.570 61.300 -0.237 0.000 1.317 145 I CB -1.516 36.305 38.000 -0.298 0.000 1.037 145 I HN 0.143 nan 8.210 nan 0.000 0.398 146 P HA -0.075 nan 4.420 nan 0.000 0.221 146 P C 1.901 179.027 177.300 -0.290 0.000 1.150 146 P CA 1.217 64.196 63.100 -0.202 0.000 0.800 146 P CB -0.010 31.589 31.700 -0.169 0.000 0.787 147 V N 0.280 119.908 119.914 -0.476 0.000 2.379 147 V HA -0.203 3.917 4.120 0.000 0.000 0.245 147 V C 2.977 178.899 176.094 -0.286 0.000 1.044 147 V CA 1.806 63.751 62.300 -0.592 0.000 1.036 147 V CB -1.208 30.028 31.823 -0.977 0.000 0.664 147 V HN 0.124 nan 8.190 nan 0.000 0.453 148 Q N -0.176 119.497 119.800 -0.212 0.000 2.050 148 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 148 Q C 2.224 178.181 176.000 -0.072 0.000 0.980 148 Q CA 2.239 57.981 55.803 -0.102 0.000 0.840 148 Q CB -0.123 28.566 28.738 -0.083 0.000 0.898 148 Q HN 0.483 nan 8.270 nan 0.000 0.424 149 V N 0.717 120.579 119.914 -0.086 0.000 2.255 149 V HA -0.286 3.834 4.120 0.000 0.000 0.247 149 V C 2.255 178.330 176.094 -0.032 0.000 1.051 149 V CA 1.814 64.082 62.300 -0.053 0.000 1.018 149 V CB -0.567 31.227 31.823 -0.048 0.000 0.641 149 V HN 0.440 nan 8.190 nan 0.000 0.445 150 I N -0.574 119.971 120.570 -0.042 0.000 2.315 150 I HA -0.211 3.959 4.170 0.000 0.000 0.248 150 I C 2.344 178.469 176.117 0.012 0.000 1.117 150 I CA 1.466 62.766 61.300 -0.000 0.000 1.404 150 I CB -0.394 37.605 38.000 -0.001 0.000 1.071 150 I HN 0.339 nan 8.210 nan 0.000 0.419 151 C N 0.223 119.531 119.300 0.013 0.000 2.440 151 C HA -0.119 4.341 4.460 0.000 0.000 0.278 151 C C 2.565 177.577 174.990 0.037 0.000 1.295 151 C CA 0.871 59.923 59.018 0.057 0.000 1.738 151 C CB -1.157 26.652 27.740 0.115 0.000 1.987 151 C HN 0.518 nan 8.230 nan 0.000 0.492 152 E N 0.108 120.317 120.200 0.015 0.000 2.076 152 E HA -0.142 4.208 4.350 0.000 0.000 0.190 152 E C 1.995 178.591 176.600 -0.007 0.000 0.979 152 E CA 0.655 57.058 56.400 0.005 0.000 0.807 152 E CB -0.213 29.484 29.700 -0.006 0.000 0.761 152 E HN 0.403 nan 8.360 nan 0.000 0.454 153 L N 0.883 122.098 121.223 -0.013 0.000 2.027 153 L HA -0.140 4.200 4.340 0.000 0.000 0.206 153 L C 2.010 178.872 176.870 -0.013 0.000 1.074 153 L CA 1.584 56.405 54.840 -0.031 0.000 0.745 153 L CB -0.223 41.815 42.059 -0.034 0.000 0.898 153 L HN 0.114 nan 8.230 nan 0.000 0.433 154 L N -1.019 120.211 121.223 0.013 0.000 2.179 154 L HA 0.172 4.512 4.340 0.000 0.000 0.208 154 L C 1.240 178.113 176.870 0.005 0.000 1.096 154 L CA 0.642 55.491 54.840 0.015 0.000 0.779 154 L CB -0.631 41.436 42.059 0.014 0.000 0.922 154 L HN 0.504 nan 8.230 nan 0.000 0.443 155 G N 1.221 110.029 108.800 0.013 0.000 2.325 155 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 155 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 155 G C -0.277 174.650 174.900 0.044 0.000 1.108 155 G CA -0.461 44.653 45.100 0.023 0.000 0.881 155 G HN 0.150 nan 8.290 nan 0.000 0.494 156 L N 0.740 122.003 121.223 0.067 0.000 2.265 156 L HA 0.405 4.745 4.340 0.000 0.000 0.288 156 L C -1.677 175.338 176.870 0.241 0.000 1.058 156 L CA -2.197 52.721 54.840 0.129 0.000 0.809 156 L CB 1.165 43.226 42.059 0.003 0.000 1.179 156 L HN -0.038 nan 8.230 nan 0.000 0.429 157 P HA -0.006 nan 4.420 nan 0.000 0.264 157 P C 0.468 177.914 177.300 0.243 0.000 1.193 157 P CA -0.000 63.241 63.100 0.235 0.000 0.763 157 P CB 1.040 32.884 31.700 0.241 0.000 0.810 158 A N 4.685 127.592 122.820 0.144 0.000 1.948 158 A HA -0.235 4.085 4.320 0.000 0.000 0.220 158 A C 1.853 179.453 177.584 0.027 0.000 1.177 158 A CA 1.739 53.828 52.037 0.087 0.000 0.636 158 A CB -0.861 18.171 19.000 0.053 0.000 0.815 158 A HN 0.682 nan 8.150 nan 0.000 0.449 159 E N -0.247 119.976 120.200 0.040 0.000 2.347 159 E HA -0.169 4.181 4.350 0.000 0.000 0.196 159 E C 0.121 176.681 176.600 -0.065 0.000 1.008 159 E CA 1.263 57.661 56.400 -0.004 0.000 0.852 159 E CB -0.398 29.318 29.700 0.028 0.000 0.783 159 E HN 0.585 nan 8.360 nan 0.000 0.505 160 D N 0.854 121.217 120.400 -0.061 0.000 2.349 160 D HA 0.096 4.736 4.640 0.000 0.000 0.214 160 D C 1.609 177.378 176.300 -0.886 0.000 1.063 160 D CA -0.121 53.730 54.000 -0.249 0.000 0.847 160 D CB 0.071 40.910 40.800 0.065 0.000 0.933 160 D HN 0.191 nan 8.370 nan 0.000 0.513 161 R N 0.745 120.769 120.500 -0.793 0.000 2.105 161 R HA -0.113 4.227 4.340 0.000 0.000 0.239 161 R C 1.311 177.097 176.300 -0.857 0.000 1.135 161 R CA 1.064 56.504 56.100 -1.101 0.000 0.967 161 R CB 0.109 30.205 30.300 -0.340 0.000 0.861 161 R HN 0.084 nan 8.270 nan 0.000 0.442 162 D N 0.243 120.320 120.400 -0.539 0.000 2.149 162 D HA -0.111 4.529 4.640 0.000 0.000 0.201 162 D C 1.348 177.305 176.300 -0.572 0.000 0.972 162 D CA 0.970 54.725 54.000 -0.409 0.000 0.835 162 D CB -0.204 40.432 40.800 -0.273 0.000 0.966 162 D HN 0.133 nan 8.370 nan 0.000 0.476 163 D N 0.562 120.522 120.400 -0.733 0.000 2.088 163 D HA -0.146 4.494 4.640 0.000 0.000 0.191 163 D C 2.084 177.484 176.300 -1.499 0.000 0.992 163 D CA 0.870 54.231 54.000 -1.065 0.000 0.831 163 D CB -0.518 39.734 40.800 -0.913 0.000 0.973 163 D HN 0.348 nan 8.370 nan 0.000 0.447 164 F N 1.368 120.708 119.950 -1.017 0.000 2.293 164 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 164 F C 2.320 177.845 175.800 -0.458 0.000 1.086 164 F CA 1.005 58.590 58.000 -0.693 0.000 1.375 164 F CB -1.312 37.484 39.000 -0.340 0.000 1.045 164 F HN -0.086 nan 8.300 nan 0.000 0.516 165 S N 1.144 116.676 115.700 -0.280 0.000 2.382 165 S HA -0.087 4.383 4.470 0.000 0.000 0.228 165 S C 2.228 176.766 174.600 -0.103 0.000 1.027 165 S CA 0.773 58.951 58.200 -0.036 0.000 0.991 165 S CB -1.118 62.241 63.200 0.265 0.000 0.823 165 S HN 0.514 nan 8.310 nan 0.000 0.469 166 A N 1.407 124.049 122.820 -0.297 0.000 1.902 166 A HA 0.011 4.331 4.320 0.000 0.000 0.217 166 A C 2.099 179.636 177.584 -0.078 0.000 1.181 166 A CA 1.336 53.232 52.037 -0.234 0.000 0.623 166 A CB -1.161 17.636 19.000 -0.340 0.000 0.818 166 A HN 0.781 nan 8.150 nan 0.000 0.443 167 W N -0.006 121.288 121.300 -0.010 0.000 2.388 167 W HA -0.056 4.604 4.660 0.000 0.000 0.294 167 W C 2.890 179.413 176.519 0.006 0.000 1.212 167 W CA 0.890 58.237 57.345 0.003 0.000 1.271 167 W CB -1.535 27.934 29.460 0.016 0.000 1.126 167 W HN 0.470 nan 8.180 nan 0.000 0.535 168 S N 0.978 116.782 115.700 0.174 0.000 2.356 168 S HA -0.185 4.285 4.470 0.000 0.000 0.223 168 S C 2.234 176.897 174.600 0.106 0.000 1.032 168 S CA 2.452 60.712 58.200 0.100 0.000 1.005 168 S CB -0.679 62.497 63.200 -0.039 0.000 0.867 168 S HN 0.216 nan 8.310 nan 0.000 0.449 169 S N 0.862 116.619 115.700 0.095 0.000 2.399 169 S HA -0.046 4.424 4.470 0.000 0.000 0.231 169 S C 1.838 176.478 174.600 0.067 0.000 1.022 169 S CA 1.231 59.480 58.200 0.082 0.000 0.983 169 S CB -0.956 62.274 63.200 0.050 0.000 0.803 169 S HN 0.377 nan 8.310 nan 0.000 0.480 170 V N 2.235 122.199 119.914 0.083 0.000 2.332 170 V HA -0.134 3.986 4.120 0.000 0.000 0.248 170 V C 2.548 178.686 176.094 0.073 0.000 1.055 170 V CA 1.871 64.218 62.300 0.080 0.000 1.038 170 V CB -0.879 31.015 31.823 0.118 0.000 0.651 170 V HN 0.482 nan 8.190 nan 0.000 0.450 171 L N -0.789 120.487 121.223 0.089 0.000 2.201 171 L HA -0.086 4.254 4.340 0.000 0.000 0.212 171 L C 2.243 179.151 176.870 0.064 0.000 1.105 171 L CA 0.843 55.727 54.840 0.074 0.000 0.775 171 L CB -0.361 41.746 42.059 0.080 0.000 0.913 171 L HN 0.193 nan 8.230 nan 0.000 0.440 172 V N -1.774 118.182 119.914 0.070 0.000 3.125 172 V HA 0.010 4.130 4.120 0.000 0.000 0.249 172 V C 0.784 176.912 176.094 0.057 0.000 1.113 172 V CA 0.546 62.889 62.300 0.071 0.000 1.106 172 V CB -0.018 31.859 31.823 0.090 0.000 0.768 172 V HN 0.266 nan 8.190 nan 0.000 0.468 173 D N 0.378 120.800 120.400 0.036 0.000 2.433 173 D HA 0.148 4.788 4.640 0.000 0.000 0.255 173 D C -0.170 176.128 176.300 -0.003 0.000 1.226 173 D CA -0.147 53.851 54.000 -0.003 0.000 1.015 173 D CB 0.368 41.152 40.800 -0.026 0.000 1.091 173 D HN 0.062 nan 8.370 nan 0.000 0.527 174 D N -0.179 120.196 120.400 -0.041 0.000 3.057 174 D HA 0.135 4.775 4.640 0.000 0.000 0.246 174 D C -0.347 175.953 176.300 -0.001 0.000 1.238 174 D CA -0.049 53.946 54.000 -0.007 0.000 0.949 174 D CB -0.337 40.468 40.800 0.009 0.000 1.086 174 D HN 0.018 nan 8.370 nan 0.000 0.487 175 S N 1.825 117.530 115.700 0.008 0.000 2.579 175 S HA 0.248 4.718 4.470 0.000 0.000 0.275 175 S C -2.012 172.603 174.600 0.024 0.000 1.345 175 S CA -1.065 57.145 58.200 0.016 0.000 1.031 175 S CB 0.458 63.674 63.200 0.026 0.000 0.892 175 S HN 0.247 nan 8.310 nan 0.000 0.529 176 P HA 0.085 nan 4.420 nan 0.000 0.266 176 P C 0.376 177.694 177.300 0.030 0.000 1.195 176 P CA -0.055 63.061 63.100 0.027 0.000 0.768 176 P CB 0.314 32.029 31.700 0.024 0.000 0.838 177 A N 2.726 125.565 122.820 0.032 0.000 2.032 177 A HA -0.235 4.085 4.320 0.000 0.000 0.221 177 A C 1.777 179.380 177.584 0.031 0.000 1.165 177 A CA 1.940 53.999 52.037 0.036 0.000 0.645 177 A CB -1.042 17.983 19.000 0.042 0.000 0.807 177 A HN 0.460 nan 8.150 nan 0.000 0.453 178 D N -0.015 120.401 120.400 0.026 0.000 2.117 178 D HA -0.088 4.552 4.640 0.000 0.000 0.198 178 D C 1.250 177.562 176.300 0.020 0.000 0.982 178 D CA 1.443 55.455 54.000 0.020 0.000 0.828 178 D CB -0.258 40.553 40.800 0.018 0.000 0.967 178 D HN 0.441 nan 8.370 nan 0.000 0.464 179 D N -0.243 120.173 120.400 0.027 0.000 2.194 179 D HA -0.028 4.612 4.640 0.000 0.000 0.204 179 D C 1.823 178.145 176.300 0.037 0.000 0.964 179 D CA 0.655 54.675 54.000 0.034 0.000 0.846 179 D CB 0.054 40.877 40.800 0.038 0.000 0.962 179 D HN 0.157 nan 8.370 nan 0.000 0.490 180 K N 0.196 120.617 120.400 0.035 0.000 2.062 180 K HA -0.041 4.279 4.320 0.000 0.000 0.205 180 K C 1.745 178.358 176.600 0.021 0.000 1.051 180 K CA 0.725 57.035 56.287 0.037 0.000 0.941 180 K CB -0.091 32.433 32.500 0.040 0.000 0.719 180 K HN 0.009 nan 8.250 nan 0.000 0.440 181 N N 0.817 119.526 118.700 0.015 0.000 2.120 181 N HA -0.146 4.594 4.740 0.000 0.000 0.188 181 N C 1.614 177.106 175.510 -0.029 0.000 1.024 181 N CA 1.388 54.437 53.050 -0.002 0.000 0.852 181 N CB -0.071 38.419 38.487 0.005 0.000 1.003 181 N HN 0.196 nan 8.380 nan 0.000 0.424 182 A N 0.233 123.039 122.820 -0.025 0.000 1.930 182 A HA 0.092 4.412 4.320 0.000 0.000 0.217 182 A C 2.225 179.745 177.584 -0.107 0.000 1.175 182 A CA 1.606 53.611 52.037 -0.052 0.000 0.627 182 A CB -0.884 18.104 19.000 -0.020 0.000 0.815 182 A HN 0.338 nan 8.150 nan 0.000 0.443 183 A N -0.663 122.125 122.820 -0.053 0.000 1.877 183 A HA -0.120 4.200 4.320 0.000 0.000 0.216 183 A C 2.281 179.790 177.584 -0.124 0.000 1.186 183 A CA 1.794 53.796 52.037 -0.059 0.000 0.620 183 A CB -0.544 18.515 19.000 0.099 0.000 0.822 183 A HN 0.526 nan 8.150 nan 0.000 0.443 184 M N -0.457 119.111 119.600 -0.054 0.000 2.117 184 M HA -0.137 4.343 4.480 0.000 0.000 0.262 184 M C 2.130 178.384 176.300 -0.076 0.000 1.065 184 M CA 1.778 57.056 55.300 -0.037 0.000 1.114 184 M CB -0.455 32.136 32.600 -0.015 0.000 1.361 184 M HN 0.487 nan 8.290 nan 0.000 0.408 185 G N 0.147 108.874 108.800 -0.122 0.000 2.418 185 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 185 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 185 G C 1.588 176.369 174.900 -0.197 0.000 1.158 185 G CA 0.661 45.678 45.100 -0.138 0.000 0.771 185 G HN 0.417 nan 8.290 nan 0.000 0.545 186 K N -0.323 119.834 120.400 -0.405 0.000 2.057 186 K HA 0.140 4.460 4.320 0.000 0.000 0.206 186 K C 2.440 178.528 176.600 -0.853 0.000 1.050 186 K CA 0.471 56.300 56.287 -0.765 0.000 0.935 186 K CB -0.277 31.428 32.500 -1.324 0.000 0.715 186 K HN 0.251 nan 8.250 nan 0.000 0.439 187 L N 0.686 121.551 121.223 -0.596 0.000 2.027 187 L HA -0.210 4.130 4.340 0.000 0.000 0.206 187 L C 2.805 179.707 176.870 0.053 0.000 1.074 187 L CA 1.302 56.079 54.840 -0.105 0.000 0.745 187 L CB -0.450 41.676 42.059 0.112 0.000 0.898 187 L HN 0.406 nan 8.230 nan 0.000 0.433 188 H N -0.165 118.861 119.070 -0.073 0.000 2.319 188 H HA -0.169 4.387 4.556 0.000 0.000 0.299 188 H C 1.861 177.167 175.328 -0.036 0.000 1.092 188 H CA 1.970 57.994 56.048 -0.041 0.000 1.302 188 H CB -0.128 29.600 29.762 -0.057 0.000 1.373 188 H HN 0.384 nan 8.280 nan 0.000 0.497 189 G N -0.490 108.388 108.800 0.130 0.000 2.421 189 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 189 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 189 G C 1.782 176.707 174.900 0.042 0.000 1.171 189 G CA 0.807 45.953 45.100 0.078 0.000 0.775 189 G HN 0.562 nan 8.290 nan 0.000 0.543 190 Y N 1.116 121.399 120.300 -0.029 0.000 2.128 190 Y HA -0.049 4.501 4.550 -0.000 0.000 0.284 190 Y C 2.483 178.419 175.900 0.060 0.000 1.154 190 Y CA 1.532 59.686 58.100 0.090 0.000 1.149 190 Y CB -0.265 38.372 38.460 0.295 0.000 0.976 190 Y HN 0.112 nan 8.280 nan 0.000 0.505 191 L N -1.087 120.078 121.223 -0.098 0.000 2.109 191 L HA -0.157 4.183 4.340 0.000 0.000 0.207 191 L C 2.806 179.524 176.870 -0.253 0.000 1.086 191 L CA 1.309 56.019 54.840 -0.217 0.000 0.760 191 L CB -0.752 41.266 42.059 -0.068 0.000 0.910 191 L HN 0.215 nan 8.230 nan 0.000 0.437 192 S N -0.033 115.518 115.700 -0.247 0.000 2.348 192 S HA -0.217 4.253 4.470 0.000 0.000 0.221 192 S C 1.625 176.132 174.600 -0.154 0.000 1.033 192 S CA 1.788 59.858 58.200 -0.217 0.000 1.010 192 S CB -0.174 62.900 63.200 -0.211 0.000 0.891 192 S HN 0.399 nan 8.310 nan 0.000 0.442 193 D N 1.260 121.572 120.400 -0.147 0.000 2.117 193 D HA -0.068 4.572 4.640 0.000 0.000 0.197 193 D C 1.961 178.158 176.300 -0.171 0.000 0.987 193 D CA 0.650 54.575 54.000 -0.125 0.000 0.829 193 D CB -0.559 40.188 40.800 -0.088 0.000 0.961 193 D HN 0.316 nan 8.370 nan 0.000 0.460 194 L N 0.371 121.410 121.223 -0.307 0.000 2.042 194 L HA -0.177 4.163 4.340 0.000 0.000 0.210 194 L C 2.296 179.069 176.870 -0.162 0.000 1.076 194 L CA 1.070 55.736 54.840 -0.289 0.000 0.749 194 L CB -0.236 41.552 42.059 -0.452 0.000 0.893 194 L HN 0.096 nan 8.230 nan 0.000 0.432 195 L N -0.685 120.446 121.223 -0.153 0.000 2.046 195 L HA -0.215 4.125 4.340 0.000 0.000 0.208 195 L C 2.667 179.493 176.870 -0.074 0.000 1.077 195 L CA 0.983 55.763 54.840 -0.100 0.000 0.747 195 L CB -0.594 41.406 42.059 -0.099 0.000 0.896 195 L HN 0.255 nan 8.230 nan 0.000 0.432 196 E N 0.323 120.478 120.200 -0.075 0.000 2.118 196 E HA -0.205 4.145 4.350 0.000 0.000 0.195 196 E C 2.310 178.886 176.600 -0.041 0.000 0.992 196 E CA 1.186 57.556 56.400 -0.050 0.000 0.804 196 E CB -0.147 29.526 29.700 -0.044 0.000 0.741 196 E HN 0.468 nan 8.360 nan 0.000 0.458 197 R N 0.464 120.935 120.500 -0.049 0.000 2.115 197 R HA 0.001 4.341 4.340 0.000 0.000 0.226 197 R C 2.335 178.619 176.300 -0.027 0.000 1.100 197 R CA 0.754 56.835 56.100 -0.033 0.000 0.980 197 R CB -0.047 30.234 30.300 -0.032 0.000 0.875 197 R HN 0.069 nan 8.270 nan 0.000 0.445 198 K N 0.305 120.683 120.400 -0.037 0.000 2.148 198 K HA -0.129 4.191 4.320 0.000 0.000 0.204 198 K C 2.119 178.706 176.600 -0.022 0.000 1.050 198 K CA 0.862 57.133 56.287 -0.027 0.000 0.942 198 K CB -0.060 32.420 32.500 -0.034 0.000 0.724 198 K HN 0.066 nan 8.250 nan 0.000 0.446 199 R N 0.526 121.011 120.500 -0.025 0.000 2.081 199 R HA -0.122 4.218 4.340 0.000 0.000 0.235 199 R C 1.843 178.135 176.300 -0.013 0.000 1.131 199 R CA 1.872 57.961 56.100 -0.019 0.000 0.960 199 R CB -0.133 30.155 30.300 -0.020 0.000 0.856 199 R HN 0.119 nan 8.270 nan 0.000 0.436 200 T N 0.220 114.766 114.554 -0.013 0.000 2.812 200 T HA -0.061 4.289 4.350 0.000 0.000 0.264 200 T C 0.124 174.821 174.700 -0.006 0.000 1.042 200 T CA 1.180 63.276 62.100 -0.008 0.000 1.140 200 T CB 0.044 68.907 68.868 -0.007 0.000 0.870 200 T HN 0.353 nan 8.240 nan 0.000 0.445 201 E N 1.446 121.642 120.200 -0.007 0.000 3.037 201 E HA 0.261 4.611 4.350 0.000 0.000 0.220 201 E C -2.818 173.779 176.600 -0.005 0.000 1.142 201 E CA -1.770 54.628 56.400 -0.004 0.000 0.888 201 E CB 1.489 31.189 29.700 0.000 0.000 1.329 201 E HN 0.267 nan 8.360 nan 0.000 0.409 202 P HA 0.039 nan 4.420 nan 0.000 0.274 202 P C -0.778 176.519 177.300 -0.006 0.000 1.231 202 P CA -0.145 62.951 63.100 -0.008 0.000 0.790 202 P CB 0.792 32.487 31.700 -0.009 0.000 0.951 203 D N -0.637 119.759 120.400 -0.006 0.000 2.758 203 D HA 0.296 4.936 4.640 0.000 0.000 0.262 203 D C -0.326 175.969 176.300 -0.009 0.000 1.113 203 D CA -0.424 53.573 54.000 -0.005 0.000 1.114 203 D CB 0.001 40.801 40.800 -0.001 0.000 1.363 203 D HN 0.059 nan 8.370 nan 0.000 0.617 204 D N -1.003 119.390 120.400 -0.010 0.000 2.363 204 D HA 0.377 5.017 4.640 0.000 0.000 0.214 204 D C 0.206 176.493 176.300 -0.021 0.000 1.093 204 D CA -0.155 53.836 54.000 -0.015 0.000 0.837 204 D CB 0.377 41.167 40.800 -0.015 0.000 0.948 204 D HN 0.507 nan 8.370 nan 0.000 0.507 205 A N 0.434 123.244 122.820 -0.017 0.000 2.240 205 A HA 0.300 4.620 4.320 0.000 0.000 0.292 205 A C 1.297 178.869 177.584 -0.021 0.000 1.121 205 A CA -0.490 51.534 52.037 -0.022 0.000 0.851 205 A CB 0.505 19.497 19.000 -0.012 0.000 1.167 205 A HN 0.135 nan 8.150 nan 0.000 0.503 206 L N -0.428 120.783 121.223 -0.021 0.000 2.056 206 L HA -0.105 4.235 4.340 0.000 0.000 0.207 206 L C 2.163 179.034 176.870 0.002 0.000 1.078 206 L CA 1.728 56.562 54.840 -0.010 0.000 0.749 206 L CB -0.779 41.282 42.059 0.004 0.000 0.901 206 L HN 0.792 nan 8.230 nan 0.000 0.433 207 L N -0.868 120.355 121.223 -0.000 0.000 2.012 207 L HA -0.238 4.102 4.340 0.000 0.000 0.210 207 L C 2.657 179.518 176.870 -0.015 0.000 1.073 207 L CA 1.342 56.176 54.840 -0.009 0.000 0.748 207 L CB -0.652 41.395 42.059 -0.020 0.000 0.891 207 L HN 0.215 nan 8.230 nan 0.000 0.431 208 S N -0.539 115.152 115.700 -0.015 0.000 2.356 208 S HA -0.181 4.289 4.470 0.000 0.000 0.223 208 S C 2.208 176.799 174.600 -0.014 0.000 1.032 208 S CA 1.600 59.791 58.200 -0.016 0.000 1.005 208 S CB -0.117 63.074 63.200 -0.014 0.000 0.867 208 S HN 0.376 nan 8.310 nan 0.000 0.449 209 S N 1.822 117.515 115.700 -0.013 0.000 2.365 209 S HA -0.072 4.398 4.470 0.000 0.000 0.225 209 S C 1.808 176.403 174.600 -0.008 0.000 1.039 209 S CA 1.224 59.417 58.200 -0.011 0.000 1.033 209 S CB -0.551 62.641 63.200 -0.014 0.000 0.887 209 S HN 0.389 nan 8.310 nan 0.000 0.447 210 L N 0.944 122.165 121.223 -0.004 0.000 2.141 210 L HA -0.018 4.322 4.340 0.000 0.000 0.209 210 L C 2.400 179.264 176.870 -0.009 0.000 1.094 210 L CA 0.700 55.538 54.840 -0.002 0.000 0.763 210 L CB -0.503 41.559 42.059 0.005 0.000 0.908 210 L HN 0.304 nan 8.230 nan 0.000 0.437 211 L N 0.044 121.258 121.223 -0.014 0.000 2.017 211 L HA -0.233 4.107 4.340 0.000 0.000 0.208 211 L C 2.797 179.658 176.870 -0.015 0.000 1.073 211 L CA 1.631 56.460 54.840 -0.019 0.000 0.745 211 L CB -0.352 41.693 42.059 -0.024 0.000 0.894 211 L HN 0.278 nan 8.230 nan 0.000 0.432 212 A N -0.683 122.129 122.820 -0.013 0.000 1.908 212 A HA -0.183 4.137 4.320 0.000 0.000 0.218 212 A C 2.201 179.779 177.584 -0.009 0.000 1.181 212 A CA 1.893 53.924 52.037 -0.011 0.000 0.627 212 A CB -0.884 18.110 19.000 -0.010 0.000 0.818 212 A HN 0.321 nan 8.150 nan 0.000 0.445 213 V N -0.467 119.442 119.914 -0.008 0.000 2.287 213 V HA -0.240 3.880 4.120 0.000 0.000 0.248 213 V C 2.820 178.910 176.094 -0.007 0.000 1.053 213 V CA 2.409 64.705 62.300 -0.007 0.000 1.027 213 V CB -0.860 30.960 31.823 -0.005 0.000 0.646 213 V HN 0.663 nan 8.190 nan 0.000 0.447 214 S N -0.487 115.208 115.700 -0.009 0.000 2.368 214 S HA -0.226 4.244 4.470 0.000 0.000 0.225 214 S C 1.754 176.348 174.600 -0.009 0.000 1.030 214 S CA 1.763 59.958 58.200 -0.009 0.000 0.999 214 S CB -0.450 62.743 63.200 -0.012 0.000 0.844 214 S HN 0.648 nan 8.310 nan 0.000 0.459 215 D N 0.751 121.145 120.400 -0.010 0.000 2.178 215 D HA -0.029 4.611 4.640 0.000 0.000 0.201 215 D C 1.835 178.131 176.300 -0.007 0.000 0.980 215 D CA 1.116 55.111 54.000 -0.009 0.000 0.842 215 D CB -0.212 40.583 40.800 -0.010 0.000 0.948 215 D HN 0.472 nan 8.370 nan 0.000 0.472 216 M N -0.636 118.960 119.600 -0.007 0.000 2.334 216 M HA -0.019 4.461 4.480 0.000 0.000 0.266 216 M C 0.105 176.403 176.300 -0.005 0.000 1.082 216 M CA 0.715 56.011 55.300 -0.006 0.000 1.141 216 M CB 0.633 33.229 32.600 -0.006 0.000 1.380 216 M HN -0.253 nan 8.290 nan 0.000 0.440 217 D N -0.482 119.915 120.400 -0.005 0.000 2.586 217 D HA 0.242 4.882 4.640 0.000 0.000 0.254 217 D C 0.822 177.120 176.300 -0.004 0.000 1.248 217 D CA -0.060 53.937 54.000 -0.004 0.000 0.843 217 D CB 0.510 41.307 40.800 -0.005 0.000 1.332 217 D HN 0.163 nan 8.370 nan 0.000 0.523 218 G N 1.095 109.893 108.800 -0.003 0.000 2.485 218 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 218 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 218 G C 1.151 176.050 174.900 -0.001 0.000 1.115 218 G CA 0.582 45.680 45.100 -0.003 0.000 0.751 218 G HN 0.376 nan 8.290 nan 0.000 0.567 219 D N -0.303 120.096 120.400 -0.001 0.000 2.234 219 D HA -0.001 4.639 4.640 0.000 0.000 0.205 219 D C 2.440 178.739 176.300 -0.002 0.000 0.962 219 D CA 0.400 54.400 54.000 -0.000 0.000 0.855 219 D CB 0.006 40.806 40.800 -0.000 0.000 0.951 219 D HN 0.285 nan 8.370 nan 0.000 0.500 220 R N -0.475 120.023 120.500 -0.004 0.000 2.119 220 R HA 0.072 4.412 4.340 0.000 0.000 0.222 220 R C -0.055 176.241 176.300 -0.006 0.000 1.088 220 R CA 0.474 56.571 56.100 -0.006 0.000 0.984 220 R CB 0.295 30.591 30.300 -0.007 0.000 0.884 220 R HN -0.013 nan 8.270 nan 0.000 0.447 221 L N 0.685 121.905 121.223 -0.005 0.000 2.611 221 L HA 0.279 4.619 4.340 0.000 0.000 0.263 221 L C -0.860 176.007 176.870 -0.005 0.000 0.969 221 L CA -0.412 54.425 54.840 -0.005 0.000 0.894 221 L CB 1.674 43.729 42.059 -0.007 0.000 1.229 221 L HN 0.111 nan 8.230 nan 0.000 0.416 222 S N 2.442 118.141 115.700 -0.002 0.000 2.600 222 S HA 0.232 4.702 4.470 0.000 0.000 0.265 222 S C 0.938 175.536 174.600 -0.005 0.000 1.325 222 S CA 0.355 58.555 58.200 -0.001 0.000 1.002 222 S CB 1.297 64.500 63.200 0.005 0.000 0.921 222 S HN 0.774 nan 8.310 nan 0.000 0.554 223 Q N 0.655 120.452 119.800 -0.006 0.000 2.112 223 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 223 Q C 1.803 177.793 176.000 -0.016 0.000 0.987 223 Q CA 2.160 57.954 55.803 -0.014 0.000 0.858 223 Q CB -0.270 28.461 28.738 -0.011 0.000 0.905 223 Q HN 0.801 nan 8.270 nan 0.000 0.420 224 E N 0.225 120.430 120.200 0.007 0.000 2.106 224 E HA -0.159 4.191 4.350 0.000 0.000 0.192 224 E C 1.900 178.510 176.600 0.016 0.000 0.984 224 E CA 1.183 57.601 56.400 0.031 0.000 0.806 224 E CB -0.042 29.692 29.700 0.058 0.000 0.750 224 E HN 0.585 nan 8.360 nan 0.000 0.458 225 E N 0.494 120.698 120.200 0.007 0.000 2.106 225 E HA -0.156 4.194 4.350 0.000 0.000 0.192 225 E C 2.070 178.665 176.600 -0.009 0.000 0.984 225 E CA 0.383 56.784 56.400 0.002 0.000 0.806 225 E CB -0.065 29.636 29.700 0.002 0.000 0.750 225 E HN 0.027 nan 8.360 nan 0.000 0.458 226 L N 0.690 121.903 121.223 -0.018 0.000 2.017 226 L HA -0.171 4.169 4.340 0.000 0.000 0.208 226 L C 2.177 179.019 176.870 -0.047 0.000 1.073 226 L CA 1.491 56.314 54.840 -0.028 0.000 0.745 226 L CB -0.460 41.581 42.059 -0.031 0.000 0.894 226 L HN -0.048 nan 8.230 nan 0.000 0.432 227 V N 0.189 120.057 119.914 -0.075 0.000 2.332 227 V HA -0.304 3.816 4.120 0.000 0.000 0.248 227 V C 2.798 178.848 176.094 -0.073 0.000 1.055 227 V CA 1.723 63.944 62.300 -0.132 0.000 1.038 227 V CB -1.453 30.193 31.823 -0.295 0.000 0.651 227 V HN 0.624 nan 8.190 nan 0.000 0.450 228 A N -0.784 122.020 122.820 -0.026 0.000 1.969 228 A HA -0.219 4.101 4.320 0.000 0.000 0.218 228 A C 2.139 179.720 177.584 -0.005 0.000 1.169 228 A CA 2.157 54.195 52.037 0.002 0.000 0.635 228 A CB -0.473 18.534 19.000 0.012 0.000 0.810 228 A HN 0.489 nan 8.150 nan 0.000 0.445 229 M N 0.228 119.822 119.600 -0.010 0.000 2.086 229 M HA -0.008 4.472 4.480 0.000 0.000 0.261 229 M C 2.200 178.496 176.300 -0.007 0.000 1.067 229 M CA 1.835 57.131 55.300 -0.007 0.000 1.116 229 M CB -0.548 32.050 32.600 -0.004 0.000 1.348 229 M HN 0.360 nan 8.290 nan 0.000 0.407 230 A N 0.115 122.927 122.820 -0.014 0.000 1.892 230 A HA -0.278 4.042 4.320 0.000 0.000 0.218 230 A C 2.375 179.953 177.584 -0.011 0.000 1.188 230 A CA 2.411 54.438 52.037 -0.017 0.000 0.631 230 A CB -1.010 17.966 19.000 -0.039 0.000 0.822 230 A HN 0.721 nan 8.150 nan 0.000 0.447 231 M N -1.232 118.365 119.600 -0.005 0.000 2.086 231 M HA -0.127 4.353 4.480 0.000 0.000 0.261 231 M C 2.091 178.401 176.300 0.018 0.000 1.067 231 M CA 2.037 57.346 55.300 0.015 0.000 1.116 231 M CB -0.205 32.412 32.600 0.029 0.000 1.348 231 M HN 0.425 nan 8.290 nan 0.000 0.407 232 L N 0.880 122.109 121.223 0.010 0.000 2.012 232 L HA -0.189 4.151 4.340 0.000 0.000 0.210 232 L C 1.996 178.870 176.870 0.006 0.000 1.073 232 L CA 1.950 56.794 54.840 0.007 0.000 0.748 232 L CB -0.830 41.227 42.059 -0.004 0.000 0.891 232 L HN 0.376 nan 8.230 nan 0.000 0.431 233 L N -1.185 120.037 121.223 -0.003 0.000 2.056 233 L HA -0.170 4.170 4.340 0.000 0.000 0.207 233 L C 2.465 179.364 176.870 0.047 0.000 1.078 233 L CA 0.785 55.627 54.840 0.004 0.000 0.749 233 L CB -0.911 41.163 42.059 0.024 0.000 0.901 233 L HN 0.397 nan 8.230 nan 0.000 0.433 234 L N 0.727 121.973 121.223 0.038 0.000 1.990 234 L HA -0.232 4.108 4.340 0.000 0.000 0.213 234 L C 2.320 179.285 176.870 0.157 0.000 1.072 234 L CA 1.985 56.864 54.840 0.065 0.000 0.755 234 L CB -0.892 41.127 42.059 -0.068 0.000 0.889 234 L HN 0.139 nan 8.230 nan 0.000 0.432 235 I N 0.254 120.873 120.570 0.082 0.000 2.226 235 I HA -0.250 3.920 4.170 0.000 0.000 0.245 235 I C 2.720 178.919 176.117 0.137 0.000 1.100 235 I CA 1.259 62.621 61.300 0.102 0.000 1.374 235 I CB -0.688 37.355 38.000 0.071 0.000 1.057 235 I HN 0.386 nan 8.210 nan 0.000 0.413 236 A N 0.870 123.745 122.820 0.092 0.000 1.908 236 A HA -0.183 4.137 4.320 0.000 0.000 0.218 236 A C 2.390 180.026 177.584 0.088 0.000 1.181 236 A CA 2.040 54.123 52.037 0.075 0.000 0.627 236 A CB -1.482 17.532 19.000 0.022 0.000 0.818 236 A HN 0.486 nan 8.150 nan 0.000 0.445 237 G N -2.562 106.299 108.800 0.102 0.000 2.598 237 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 237 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 237 G C 1.227 176.106 174.900 -0.035 0.000 1.131 237 G CA 1.160 46.288 45.100 0.046 0.000 0.785 237 G HN 0.703 nan 8.290 nan 0.000 0.539 238 H N -0.848 118.223 119.070 0.003 0.000 2.681 238 H HA 0.243 4.799 4.556 0.000 0.000 0.268 238 H C 1.429 176.810 175.328 0.089 0.000 0.967 238 H CA 0.588 56.639 56.048 0.006 0.000 1.233 238 H CB 0.765 30.598 29.762 0.118 0.000 1.445 238 H HN 0.215 nan 8.280 nan 0.000 0.494 239 E N -0.285 120.041 120.200 0.209 0.000 2.660 239 E HA 0.107 4.457 4.350 0.000 0.000 0.216 239 E C 0.802 177.489 176.600 0.144 0.000 0.986 239 E CA 0.605 57.117 56.400 0.186 0.000 1.037 239 E CB 1.013 30.817 29.700 0.173 0.000 1.041 239 E HN 0.542 nan 8.360 nan 0.000 0.480 240 T N -3.069 111.558 114.554 0.122 0.000 3.447 240 T HA 0.014 4.364 4.350 0.000 0.000 0.218 240 T C 1.965 176.733 174.700 0.113 0.000 0.972 240 T CA 0.684 62.857 62.100 0.121 0.000 1.264 240 T CB -0.521 68.423 68.868 0.127 0.000 1.284 240 T HN -0.169 nan 8.240 nan 0.000 0.361 241 T N 2.423 117.036 114.554 0.098 0.000 2.737 241 T HA -0.113 4.237 4.350 0.000 0.000 0.269 241 T C 1.975 176.715 174.700 0.067 0.000 1.040 241 T CA 1.404 63.556 62.100 0.087 0.000 1.142 241 T CB -0.835 68.069 68.868 0.060 0.000 0.861 241 T HN 0.268 nan 8.240 nan 0.000 0.456 242 V N 2.516 122.464 119.914 0.057 0.000 2.370 242 V HA -0.262 3.858 4.120 0.000 0.000 0.252 242 V C 1.868 178.020 176.094 0.096 0.000 1.068 242 V CA 2.015 64.361 62.300 0.077 0.000 1.061 242 V CB -0.456 31.450 31.823 0.138 0.000 0.656 242 V HN 0.498 nan 8.190 nan 0.000 0.455 243 N N -0.508 118.256 118.700 0.106 0.000 2.415 243 N HA -0.000 4.740 4.740 0.000 0.000 0.176 243 N C 1.524 177.094 175.510 0.100 0.000 1.042 243 N CA 1.161 54.278 53.050 0.110 0.000 0.902 243 N CB -0.038 38.528 38.487 0.131 0.000 0.986 243 N HN 0.518 nan 8.380 nan 0.000 0.447 244 L N 1.509 122.788 121.223 0.093 0.000 2.017 244 L HA -0.004 4.336 4.340 0.000 0.000 0.208 244 L C 1.859 178.777 176.870 0.080 0.000 1.073 244 L CA 1.404 56.297 54.840 0.089 0.000 0.745 244 L CB -0.649 41.468 42.059 0.098 0.000 0.894 244 L HN -0.006 nan 8.230 nan 0.000 0.432 245 I N -0.240 120.379 120.570 0.081 0.000 2.113 245 I HA -0.229 3.941 4.170 0.000 0.000 0.238 245 I C 2.562 178.718 176.117 0.066 0.000 1.070 245 I CA 1.502 62.852 61.300 0.083 0.000 1.332 245 I CB -1.334 36.711 38.000 0.075 0.000 1.044 245 I HN 0.422 nan 8.210 nan 0.000 0.402 246 G N 0.905 109.747 108.800 0.070 0.000 2.446 246 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 246 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 246 G C 1.425 176.349 174.900 0.041 0.000 1.168 246 G CA 1.060 46.194 45.100 0.057 0.000 0.771 246 G HN 0.310 nan 8.290 nan 0.000 0.551 247 N N 1.021 119.755 118.700 0.056 0.000 2.216 247 N HA -0.030 4.710 4.740 0.000 0.000 0.183 247 N C 2.309 177.774 175.510 -0.075 0.000 1.017 247 N CA 1.232 54.325 53.050 0.072 0.000 0.861 247 N CB -0.841 37.728 38.487 0.137 0.000 0.986 247 N HN 0.309 nan 8.380 nan 0.000 0.428 248 G N 0.966 109.623 108.800 -0.239 0.000 2.414 248 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 248 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 248 G C 1.693 176.103 174.900 -0.815 0.000 1.188 248 G CA 0.815 45.347 45.100 -0.947 0.000 0.783 248 G HN 0.157 nan 8.290 nan 0.000 0.537 249 V N 0.890 120.659 119.914 -0.241 0.000 2.250 249 V HA -0.217 3.903 4.120 0.000 0.000 0.250 249 V C 2.751 178.874 176.094 0.047 0.000 1.060 249 V CA 1.978 64.324 62.300 0.077 0.000 1.030 249 V CB -0.598 31.315 31.823 0.149 0.000 0.643 249 V HN 0.352 nan 8.190 nan 0.000 0.445 250 L N 0.521 121.751 121.223 0.011 0.000 2.083 250 L HA -0.094 4.246 4.340 0.000 0.000 0.209 250 L C 2.408 179.328 176.870 0.084 0.000 1.083 250 L CA 2.296 57.177 54.840 0.069 0.000 0.752 250 L CB -0.889 41.230 42.059 0.100 0.000 0.899 250 L HN 0.244 nan 8.230 nan 0.000 0.433 251 A N -0.731 122.082 122.820 -0.012 0.000 1.933 251 A HA -0.156 4.164 4.320 0.000 0.000 0.218 251 A C 2.256 179.856 177.584 0.026 0.000 1.175 251 A CA 1.902 53.948 52.037 0.014 0.000 0.628 251 A CB -0.771 18.129 19.000 -0.167 0.000 0.814 251 A HN 0.495 nan 8.150 nan 0.000 0.444 252 L N -0.780 120.369 121.223 -0.124 0.000 2.072 252 L HA -0.111 4.229 4.340 0.000 0.000 0.205 252 L C 2.470 179.365 176.870 0.041 0.000 1.079 252 L CA 0.865 55.636 54.840 -0.114 0.000 0.752 252 L CB -0.448 41.327 42.059 -0.473 0.000 0.906 252 L HN 0.364 nan 8.230 nan 0.000 0.436 253 L N -0.420 120.881 121.223 0.131 0.000 2.201 253 L HA -0.152 4.188 4.340 0.000 0.000 0.212 253 L C 2.470 179.393 176.870 0.088 0.000 1.105 253 L CA 1.717 56.648 54.840 0.151 0.000 0.775 253 L CB -0.693 41.455 42.059 0.149 0.000 0.913 253 L HN 0.461 nan 8.230 nan 0.000 0.440 254 T N -5.526 109.085 114.554 0.096 0.000 3.060 254 T HA 0.016 4.366 4.350 0.000 0.000 0.249 254 T C 0.329 174.902 174.700 -0.211 0.000 1.079 254 T CA -0.024 62.069 62.100 -0.012 0.000 1.013 254 T CB -0.166 68.715 68.868 0.022 0.000 0.975 254 T HN 0.236 nan 8.240 nan 0.000 0.518 255 H N 1.147 120.205 119.070 -0.020 0.000 2.423 255 H HA 0.392 4.948 4.556 -0.000 0.000 0.237 255 H C -2.203 173.099 175.328 -0.043 0.000 1.391 255 H CA -2.055 53.966 56.048 -0.045 0.000 1.453 255 H CB 1.230 30.932 29.762 -0.099 0.000 1.484 255 H HN 0.081 nan 8.280 nan 0.000 0.505 256 P HA -0.254 nan 4.420 nan 0.000 0.216 256 P C 1.507 178.815 177.300 0.014 0.000 1.154 256 P CA 1.658 64.771 63.100 0.021 0.000 0.865 256 P CB 0.400 32.105 31.700 0.007 0.000 0.789 257 D N -0.828 119.583 120.400 0.018 0.000 2.123 257 D HA -0.227 4.413 4.640 0.000 0.000 0.196 257 D C 1.619 177.912 176.300 -0.012 0.000 0.992 257 D CA 1.468 55.471 54.000 0.004 0.000 0.833 257 D CB -0.915 39.890 40.800 0.008 0.000 0.954 257 D HN 0.178 nan 8.370 nan 0.000 0.455 258 Q N 0.241 120.036 119.800 -0.008 0.000 2.137 258 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 258 Q C 2.382 178.343 176.000 -0.066 0.000 0.960 258 Q CA 0.512 56.284 55.803 -0.051 0.000 0.847 258 Q CB -0.378 28.311 28.738 -0.082 0.000 0.915 258 Q HN 0.453 nan 8.270 nan 0.000 0.448 259 R N 1.165 121.627 120.500 -0.062 0.000 2.127 259 R HA -0.129 4.211 4.340 0.000 0.000 0.238 259 R C 2.129 178.391 176.300 -0.064 0.000 1.134 259 R CA 1.411 57.445 56.100 -0.110 0.000 0.975 259 R CB 0.091 30.351 30.300 -0.067 0.000 0.865 259 R HN 0.073 nan 8.270 nan 0.000 0.447 260 K N 0.454 120.835 120.400 -0.032 0.000 2.031 260 K HA -0.069 4.251 4.320 0.000 0.000 0.205 260 K C 2.173 178.757 176.600 -0.026 0.000 1.049 260 K CA 0.934 57.210 56.287 -0.017 0.000 0.939 260 K CB -0.059 32.436 32.500 -0.009 0.000 0.717 260 K HN 0.161 nan 8.250 nan 0.000 0.438 261 L N 1.039 122.240 121.223 -0.037 0.000 2.013 261 L HA -0.251 4.089 4.340 0.000 0.000 0.212 261 L C 2.548 179.391 176.870 -0.046 0.000 1.073 261 L CA 0.926 55.740 54.840 -0.043 0.000 0.753 261 L CB -0.501 41.523 42.059 -0.058 0.000 0.890 261 L HN 0.280 nan 8.230 nan 0.000 0.432 262 L N -0.141 121.046 121.223 -0.060 0.000 2.072 262 L HA -0.083 4.257 4.340 0.000 0.000 0.205 262 L C 2.637 179.491 176.870 -0.026 0.000 1.079 262 L CA 1.871 56.677 54.840 -0.057 0.000 0.752 262 L CB -0.653 41.350 42.059 -0.094 0.000 0.906 262 L HN 0.135 nan 8.230 nan 0.000 0.436 263 A N -0.819 121.991 122.820 -0.018 0.000 1.940 263 A HA -0.230 4.090 4.320 0.000 0.000 0.219 263 A C 2.143 179.733 177.584 0.010 0.000 1.176 263 A CA 1.999 54.044 52.037 0.014 0.000 0.631 263 A CB -0.550 18.465 19.000 0.025 0.000 0.814 263 A HN 0.630 nan 8.150 nan 0.000 0.446 264 E N -1.441 118.758 120.200 -0.002 0.000 2.385 264 E HA -0.017 4.333 4.350 0.000 0.000 0.194 264 E C -0.383 176.214 176.600 -0.005 0.000 1.013 264 E CA 0.531 56.929 56.400 -0.002 0.000 0.866 264 E CB 0.281 29.977 29.700 -0.007 0.000 0.832 264 E HN 0.460 nan 8.360 nan 0.000 0.500 265 D N -0.502 119.892 120.400 -0.010 0.000 2.586 265 D HA 0.118 4.758 4.640 0.000 0.000 0.254 265 D C -2.323 173.970 176.300 -0.010 0.000 1.248 265 D CA -2.021 51.973 54.000 -0.011 0.000 0.843 265 D CB 0.959 41.748 40.800 -0.019 0.000 1.332 265 D HN -0.232 nan 8.370 nan 0.000 0.523 266 P HA -0.115 nan 4.420 nan 0.000 0.223 266 P C 1.359 178.663 177.300 0.008 0.000 1.144 266 P CA 0.850 63.957 63.100 0.012 0.000 0.783 266 P CB 0.171 31.887 31.700 0.028 0.000 0.771 267 S N -1.081 114.620 115.700 0.001 0.000 2.547 267 S HA -0.063 4.407 4.470 0.000 0.000 0.235 267 S C 1.613 176.204 174.600 -0.015 0.000 0.980 267 S CA 0.581 58.781 58.200 -0.001 0.000 0.941 267 S CB -1.411 61.788 63.200 -0.001 0.000 0.763 267 S HN 0.132 nan 8.310 nan 0.000 0.532 268 L N 0.328 121.534 121.223 -0.029 0.000 2.622 268 L HA 0.142 4.482 4.340 0.000 0.000 0.233 268 L C 2.161 178.986 176.870 -0.074 0.000 1.156 268 L CA 0.105 54.912 54.840 -0.056 0.000 0.866 268 L CB -0.478 41.538 42.059 -0.071 0.000 0.980 268 L HN 0.329 nan 8.230 nan 0.000 0.448 269 I N -0.457 120.091 120.570 -0.038 0.000 2.208 269 I HA -0.313 3.857 4.170 0.000 0.000 0.245 269 I C 2.486 178.573 176.117 -0.050 0.000 1.097 269 I CA 1.573 62.857 61.300 -0.026 0.000 1.363 269 I CB -0.060 37.962 38.000 0.036 0.000 1.051 269 I HN 0.117 nan 8.210 nan 0.000 0.413 270 S N -0.464 115.219 115.700 -0.029 0.000 2.353 270 S HA -0.228 4.242 4.470 0.000 0.000 0.222 270 S C 2.171 176.733 174.600 -0.063 0.000 1.035 270 S CA 1.698 59.887 58.200 -0.018 0.000 1.025 270 S CB -0.663 62.542 63.200 0.008 0.000 0.902 270 S HN 0.611 nan 8.310 nan 0.000 0.440 271 S N 1.108 116.756 115.700 -0.087 0.000 2.382 271 S HA -0.087 4.383 4.470 0.000 0.000 0.228 271 S C 2.030 176.480 174.600 -0.250 0.000 1.027 271 S CA 1.200 59.327 58.200 -0.122 0.000 0.991 271 S CB -0.474 62.662 63.200 -0.106 0.000 0.823 271 S HN 0.524 nan 8.310 nan 0.000 0.469 272 A N 0.839 123.448 122.820 -0.352 0.000 1.858 272 A HA -0.024 4.296 4.320 0.000 0.000 0.216 272 A C 2.329 179.265 177.584 -1.080 0.000 1.190 272 A CA 1.825 53.416 52.037 -0.743 0.000 0.617 272 A CB -1.207 17.410 19.000 -0.638 0.000 0.827 272 A HN 0.425 nan 8.150 nan 0.000 0.443 273 V N 0.608 120.197 119.914 -0.540 0.000 2.324 273 V HA -0.275 3.845 4.120 0.000 0.000 0.250 273 V C 2.593 178.538 176.094 -0.247 0.000 1.060 273 V CA 2.308 64.471 62.300 -0.229 0.000 1.042 273 V CB -0.816 31.014 31.823 0.012 0.000 0.650 273 V HN 0.540 nan 8.190 nan 0.000 0.450 274 E N -0.173 119.901 120.200 -0.209 0.000 2.118 274 E HA -0.254 4.096 4.350 0.000 0.000 0.195 274 E C 2.183 178.645 176.600 -0.230 0.000 0.992 274 E CA 1.526 57.821 56.400 -0.175 0.000 0.804 274 E CB -0.229 29.482 29.700 0.019 0.000 0.741 274 E HN 0.722 nan 8.360 nan 0.000 0.458 275 E N 0.298 120.329 120.200 -0.282 0.000 2.072 275 E HA -0.100 4.250 4.350 0.000 0.000 0.191 275 E C 1.919 178.463 176.600 -0.093 0.000 0.985 275 E CA 0.919 57.188 56.400 -0.218 0.000 0.801 275 E CB -0.388 29.120 29.700 -0.321 0.000 0.750 275 E HN 0.296 nan 8.360 nan 0.000 0.452 276 F N 0.143 120.034 119.950 -0.098 0.000 2.134 276 F HA -0.149 4.378 4.527 0.000 0.000 0.299 276 F C 2.180 177.932 175.800 -0.081 0.000 1.097 276 F CA 0.423 58.396 58.000 -0.044 0.000 1.264 276 F CB -0.267 38.706 39.000 -0.045 0.000 1.001 276 F HN 0.017 nan 8.300 nan 0.000 0.479 277 L N -0.008 121.127 121.223 -0.148 0.000 2.079 277 L HA -0.239 4.101 4.340 0.000 0.000 0.210 277 L C 2.678 179.343 176.870 -0.342 0.000 1.081 277 L CA 1.322 55.846 54.840 -0.528 0.000 0.752 277 L CB -0.517 40.675 42.059 -1.446 0.000 0.896 277 L HN 0.114 nan 8.230 nan 0.000 0.433 278 R N -0.464 119.953 120.500 -0.139 0.000 2.062 278 R HA -0.175 4.165 4.340 0.000 0.000 0.226 278 R C 2.427 178.888 176.300 0.268 0.000 1.125 278 R CA 1.413 57.677 56.100 0.273 0.000 0.966 278 R CB -0.352 30.184 30.300 0.394 0.000 0.861 278 R HN 0.209 nan 8.270 nan 0.000 0.433 279 F N 0.997 120.991 119.950 0.073 0.000 2.171 279 F HA -0.111 4.416 4.527 0.000 0.000 0.300 279 F C 0.301 176.122 175.800 0.035 0.000 1.090 279 F CA 1.424 59.443 58.000 0.032 0.000 1.293 279 F CB 0.231 39.234 39.000 0.005 0.000 1.013 279 F HN -0.004 nan 8.300 nan 0.000 0.486 280 D N 0.049 120.537 120.400 0.146 0.000 2.846 280 D HA 0.154 4.794 4.640 0.000 0.000 0.279 280 D C -0.925 175.479 176.300 0.173 0.000 1.222 280 D CA -0.077 54.006 54.000 0.139 0.000 0.769 280 D CB 0.463 41.373 40.800 0.182 0.000 1.299 280 D HN -0.132 nan 8.370 nan 0.000 0.537 281 S N 1.972 117.772 115.700 0.167 0.000 2.544 281 S HA 0.067 4.537 4.470 0.000 0.000 0.290 281 S C -1.389 173.286 174.600 0.125 0.000 1.276 281 S CA -0.650 57.626 58.200 0.126 0.000 1.075 281 S CB 1.162 64.456 63.200 0.156 0.000 0.849 281 S HN 0.355 nan 8.310 nan 0.000 0.494 282 P HA -0.012 nan 4.420 nan 0.000 0.217 282 P C 0.007 177.386 177.300 0.132 0.000 1.151 282 P CA 0.592 63.762 63.100 0.117 0.000 0.828 282 P CB 0.106 31.862 31.700 0.094 0.000 0.788 283 V N 1.454 121.440 119.914 0.120 0.000 2.304 283 V HA 0.057 4.177 4.120 0.000 0.000 0.262 283 V C 1.671 177.848 176.094 0.139 0.000 1.061 283 V CA 0.349 62.729 62.300 0.133 0.000 0.872 283 V CB 0.185 32.083 31.823 0.126 0.000 1.077 283 V HN 0.157 nan 8.190 nan 0.000 0.480 284 S N 3.659 119.459 115.700 0.167 0.000 2.355 284 S HA -0.045 4.425 4.470 0.000 0.000 0.222 284 S C 0.695 175.381 174.600 0.143 0.000 1.031 284 S CA 0.364 58.670 58.200 0.176 0.000 0.993 284 S CB -0.021 63.348 63.200 0.283 0.000 0.859 284 S HN 0.775 nan 8.310 nan 0.000 0.453 285 Q N 0.880 120.782 119.800 0.171 0.000 2.372 285 Q HA 0.762 5.102 4.340 0.000 0.000 0.273 285 Q C -0.954 175.095 176.000 0.080 0.000 1.078 285 Q CA -0.883 54.986 55.803 0.110 0.000 0.806 285 Q CB 1.734 30.549 28.738 0.128 0.000 1.332 285 Q HN 0.246 nan 8.270 nan 0.000 0.435 286 A N 3.324 126.171 122.820 0.045 0.000 2.520 286 A HA 0.433 4.753 4.320 0.000 0.000 0.235 286 A C -2.038 175.537 177.584 -0.015 0.000 1.065 286 A CA -0.650 51.415 52.037 0.045 0.000 0.764 286 A CB -0.765 18.248 19.000 0.022 0.000 1.002 286 A HN 0.535 nan 8.150 nan 0.000 0.502 287 P HA 0.077 nan 4.420 nan 0.000 0.267 287 P C -0.125 177.100 177.300 -0.123 0.000 1.201 287 P CA 0.129 63.200 63.100 -0.048 0.000 0.775 287 P CB 0.211 31.889 31.700 -0.036 0.000 0.854 288 I N 2.193 122.664 120.570 -0.164 0.000 2.775 288 I HA -0.083 4.087 4.170 0.000 0.000 0.290 288 I C 1.428 177.278 176.117 -0.445 0.000 1.203 288 I CA 0.879 61.989 61.300 -0.316 0.000 1.433 288 I CB 0.167 37.951 38.000 -0.359 0.000 1.354 288 I HN 0.253 nan 8.210 nan 0.000 0.579 289 R N 5.008 125.216 120.500 -0.487 0.000 2.782 289 R HA 0.675 5.015 4.340 0.000 0.000 0.258 289 R C -1.431 174.468 176.300 -0.668 0.000 1.055 289 R CA -0.663 55.174 56.100 -0.438 0.000 1.065 289 R CB 1.357 31.510 30.300 -0.245 0.000 1.172 289 R HN 0.294 nan 8.270 nan 0.000 0.510 290 F N -0.454 119.500 119.950 0.006 0.000 2.520 290 F HA 0.260 4.787 4.527 0.000 0.000 0.322 290 F C 0.318 176.081 175.800 -0.063 0.000 1.103 290 F CA -1.033 56.984 58.000 0.028 0.000 0.926 290 F CB 2.090 41.177 39.000 0.145 0.000 1.154 290 F HN 0.400 nan 8.300 nan 0.000 0.453 291 T N -0.405 114.186 114.554 0.061 0.000 2.738 291 T HA 0.415 4.765 4.350 0.000 0.000 0.293 291 T C 0.898 175.521 174.700 -0.128 0.000 0.913 291 T CA -0.281 61.784 62.100 -0.058 0.000 1.103 291 T CB 1.317 70.129 68.868 -0.094 0.000 0.880 291 T HN 0.777 nan 8.240 nan 0.000 0.526 292 A N 3.367 125.991 122.820 -0.326 0.000 2.014 292 A HA 0.165 4.485 4.320 0.000 0.000 0.218 292 A C 1.013 178.496 177.584 -0.167 0.000 1.163 292 A CA 0.537 52.258 52.037 -0.527 0.000 0.652 292 A CB -0.256 18.368 19.000 -0.627 0.000 0.808 292 A HN 0.969 nan 8.150 nan 0.000 0.449 293 E N -1.127 119.004 120.200 -0.115 0.000 2.460 293 E HA 0.404 4.754 4.350 0.000 0.000 0.277 293 E C -1.829 174.728 176.600 -0.071 0.000 1.010 293 E CA -1.202 55.160 56.400 -0.064 0.000 0.838 293 E CB 0.185 29.855 29.700 -0.050 0.000 1.448 293 E HN -0.055 nan 8.360 nan 0.000 0.462 294 D N 0.982 121.344 120.400 -0.063 0.000 2.493 294 D HA 0.239 4.879 4.640 0.000 0.000 0.240 294 D C -0.340 175.909 176.300 -0.085 0.000 1.142 294 D CA 0.254 54.205 54.000 -0.082 0.000 0.872 294 D CB 1.080 41.840 40.800 -0.067 0.000 1.173 294 D HN 0.418 nan 8.370 nan 0.000 0.467 295 V N -0.205 119.650 119.914 -0.099 0.000 2.823 295 V HA 0.770 4.890 4.120 0.000 0.000 0.312 295 V C -0.181 175.861 176.094 -0.086 0.000 1.072 295 V CA -0.702 61.556 62.300 -0.069 0.000 0.937 295 V CB 2.294 34.152 31.823 0.058 0.000 1.013 295 V HN 0.401 nan 8.190 nan 0.000 0.430 296 T N 4.138 118.595 114.554 -0.162 0.000 2.792 296 T HA 0.718 5.068 4.350 0.000 0.000 0.280 296 T C -1.390 173.125 174.700 -0.310 0.000 0.990 296 T CA -0.035 61.974 62.100 -0.151 0.000 0.960 296 T CB 0.900 69.687 68.868 -0.135 0.000 0.939 296 T HN 0.688 nan 8.240 nan 0.000 0.439 297 Y N 0.689 120.946 120.300 -0.072 0.000 2.373 297 Y HA 0.382 4.932 4.550 -0.000 0.000 0.336 297 Y C 0.893 176.785 175.900 -0.015 0.000 0.979 297 Y CA -0.873 57.200 58.100 -0.044 0.000 1.080 297 Y CB 1.981 40.408 38.460 -0.055 0.000 1.190 297 Y HN 0.789 nan 8.280 nan 0.000 0.446 298 S N 2.297 118.064 115.700 0.111 0.000 3.581 298 S HA -0.207 4.263 4.470 0.000 0.000 0.354 298 S C 1.230 175.867 174.600 0.062 0.000 1.059 298 S CA 1.198 59.450 58.200 0.087 0.000 1.060 298 S CB -1.504 61.764 63.200 0.113 0.000 0.908 298 S HN 1.736 nan 8.310 nan 0.000 0.475 299 G N -1.613 107.205 108.800 0.030 0.000 2.166 299 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 299 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 299 G C 0.037 174.958 174.900 0.035 0.000 0.986 299 G CA 0.190 45.303 45.100 0.021 0.000 0.683 299 G HN 1.285 nan 8.290 nan 0.000 0.527 300 V N 0.955 120.900 119.914 0.051 0.000 2.384 300 V HA 0.584 4.704 4.120 0.000 0.000 0.287 300 V C 0.484 176.573 176.094 -0.009 0.000 1.020 300 V CA -0.291 62.046 62.300 0.061 0.000 0.850 300 V CB 1.810 33.713 31.823 0.133 0.000 0.987 300 V HN 0.246 nan 8.190 nan 0.000 0.436 301 T N 6.555 121.082 114.554 -0.045 0.000 2.743 301 T HA 0.549 4.899 4.350 0.000 0.000 0.293 301 T C 0.001 174.527 174.700 -0.289 0.000 0.945 301 T CA 0.003 62.031 62.100 -0.120 0.000 1.030 301 T CB 0.373 69.197 68.868 -0.073 0.000 0.912 301 T HN 0.391 nan 8.240 nan 0.000 0.483 302 I N 6.406 126.711 120.570 -0.442 0.000 2.304 302 I HA 0.266 4.436 4.170 0.000 0.000 0.291 302 I C -2.084 173.794 176.117 -0.397 0.000 1.018 302 I CA -2.584 58.241 61.300 -0.791 0.000 1.260 302 I CB 1.122 38.529 38.000 -0.988 0.000 1.390 302 I HN 0.293 nan 8.210 nan 0.000 0.475 303 P HA 0.011 nan 4.420 nan 0.000 0.268 303 P C -0.229 177.015 177.300 -0.093 0.000 1.208 303 P CA -0.251 62.785 63.100 -0.106 0.000 0.777 303 P CB 0.506 32.199 31.700 -0.012 0.000 0.875 304 A N 2.294 125.084 122.820 -0.050 0.000 2.587 304 A HA 0.354 4.674 4.320 0.000 0.000 0.233 304 A C 1.506 179.107 177.584 0.028 0.000 1.049 304 A CA 0.935 52.961 52.037 -0.019 0.000 0.754 304 A CB -1.490 17.509 19.000 -0.003 0.000 0.977 304 A HN 0.925 nan 8.150 nan 0.000 0.509 305 G N 0.629 109.472 108.800 0.071 0.000 2.141 305 G HA2 -0.151 3.809 3.960 0.000 0.000 0.242 305 G HA3 -0.151 3.809 3.960 0.000 0.000 0.242 305 G C -0.075 174.927 174.900 0.170 0.000 0.982 305 G CA 0.369 45.547 45.100 0.130 0.000 0.662 305 G HN 0.831 nan 8.290 nan 0.000 0.527 306 E N -0.070 120.215 120.200 0.141 0.000 2.222 306 E HA 0.625 4.975 4.350 0.000 0.000 0.272 306 E C 0.682 177.378 176.600 0.160 0.000 0.982 306 E CA -0.615 55.892 56.400 0.177 0.000 0.842 306 E CB 0.954 30.717 29.700 0.104 0.000 1.144 306 E HN 0.395 nan 8.360 nan 0.000 0.397 307 M N 1.263 120.964 119.600 0.168 0.000 2.233 307 M HA 0.358 4.838 4.480 0.000 0.000 0.355 307 M C -0.522 175.774 176.300 -0.008 0.000 1.191 307 M CA -0.729 54.542 55.300 -0.048 0.000 1.101 307 M CB 1.271 33.852 32.600 -0.031 0.000 1.592 307 M HN 0.033 nan 8.290 nan 0.000 0.461 308 V N 4.246 124.054 119.914 -0.177 0.000 2.623 308 V HA 0.462 4.582 4.120 0.000 0.000 0.304 308 V C -0.497 175.484 176.094 -0.188 0.000 1.054 308 V CA -0.612 61.618 62.300 -0.116 0.000 0.882 308 V CB 2.082 33.803 31.823 -0.170 0.000 1.002 308 V HN 0.891 nan 8.190 nan 0.000 0.424 309 M N 5.131 124.655 119.600 -0.127 0.000 2.300 309 M HA 0.566 5.046 4.480 0.000 0.000 0.348 309 M C -0.887 175.314 176.300 -0.163 0.000 1.151 309 M CA -0.463 54.753 55.300 -0.140 0.000 1.046 309 M CB 1.681 34.231 32.600 -0.083 0.000 1.647 309 M HN 0.414 nan 8.290 nan 0.000 0.451 310 L N 2.403 123.489 121.223 -0.228 0.000 2.265 310 L HA 0.411 4.751 4.340 0.000 0.000 0.288 310 L C 0.789 177.574 176.870 -0.142 0.000 1.058 310 L CA -0.590 54.080 54.840 -0.284 0.000 0.809 310 L CB 0.831 42.538 42.059 -0.586 0.000 1.179 310 L HN 0.834 nan 8.230 nan 0.000 0.429 311 G N 4.299 113.026 108.800 -0.122 0.000 2.639 311 G HA2 0.351 4.311 3.960 0.000 0.000 0.312 311 G HA3 0.351 4.311 3.960 0.000 0.000 0.312 311 G C 0.874 175.693 174.900 -0.136 0.000 0.911 311 G CA -0.429 44.601 45.100 -0.118 0.000 1.410 311 G HN 0.654 nan 8.290 nan 0.000 0.469 312 L N 2.194 123.379 121.223 -0.063 0.000 2.044 312 L HA -0.061 4.279 4.340 0.000 0.000 0.205 312 L C 3.121 179.976 176.870 -0.026 0.000 1.075 312 L CA 1.303 56.144 54.840 0.001 0.000 0.747 312 L CB -0.422 41.689 42.059 0.088 0.000 0.903 312 L HN 0.512 nan 8.230 nan 0.000 0.435 313 A N 0.335 123.098 122.820 -0.096 0.000 1.933 313 A HA -0.121 4.199 4.320 0.000 0.000 0.218 313 A C 2.538 179.999 177.584 -0.204 0.000 1.175 313 A CA 1.716 53.705 52.037 -0.079 0.000 0.628 313 A CB -0.588 18.395 19.000 -0.028 0.000 0.814 313 A HN 0.401 nan 8.150 nan 0.000 0.444 314 A N -0.121 122.359 122.820 -0.568 0.000 1.873 314 A HA 0.211 4.531 4.320 0.000 0.000 0.215 314 A C 2.509 180.065 177.584 -0.046 0.000 1.186 314 A CA 1.947 53.760 52.037 -0.373 0.000 0.616 314 A CB -1.041 17.681 19.000 -0.463 0.000 0.823 314 A HN 1.043 nan 8.150 nan 0.000 0.442 315 A N 0.032 122.834 122.820 -0.029 0.000 1.969 315 A HA -0.152 4.168 4.320 0.000 0.000 0.218 315 A C 1.757 179.471 177.584 0.218 0.000 1.169 315 A CA 1.609 53.702 52.037 0.093 0.000 0.635 315 A CB -0.565 18.444 19.000 0.015 0.000 0.810 315 A HN 0.513 nan 8.150 nan 0.000 0.445 316 N N -0.271 118.545 118.700 0.193 0.000 2.550 316 N HA -0.027 4.713 4.740 0.000 0.000 0.186 316 N C 0.901 176.664 175.510 0.422 0.000 1.110 316 N CA 0.550 53.813 53.050 0.354 0.000 0.912 316 N CB -0.099 38.594 38.487 0.345 0.000 0.968 316 N HN 0.503 nan 8.380 nan 0.000 0.448 317 R N 0.152 120.814 120.500 0.270 0.000 2.586 317 R HA 0.109 4.449 4.340 0.000 0.000 0.336 317 R C -0.491 175.925 176.300 0.193 0.000 1.060 317 R CA -0.316 55.908 56.100 0.207 0.000 1.079 317 R CB 0.425 30.800 30.300 0.124 0.000 1.317 317 R HN -0.005 nan 8.270 nan 0.000 0.568 318 D N 0.951 121.507 120.400 0.260 0.000 2.338 318 D HA 0.087 4.727 4.640 0.000 0.000 0.255 318 D C 0.996 177.402 176.300 0.177 0.000 1.237 318 D CA -0.045 54.087 54.000 0.219 0.000 0.883 318 D CB 1.363 42.324 40.800 0.268 0.000 1.087 318 D HN 0.210 nan 8.370 nan 0.000 0.485 319 A N 4.229 127.113 122.820 0.107 0.000 2.131 319 A HA -0.179 4.141 4.320 0.000 0.000 0.220 319 A C 1.569 179.179 177.584 0.043 0.000 1.158 319 A CA 1.023 53.090 52.037 0.050 0.000 0.665 319 A CB -0.018 19.006 19.000 0.041 0.000 0.795 319 A HN 0.534 nan 8.150 nan 0.000 0.460 320 D N -2.103 118.352 120.400 0.091 0.000 2.269 320 D HA -0.092 4.548 4.640 0.000 0.000 0.208 320 D C 1.400 177.762 176.300 0.103 0.000 0.963 320 D CA 0.917 54.973 54.000 0.094 0.000 0.864 320 D CB -0.163 40.712 40.800 0.125 0.000 0.936 320 D HN 0.856 nan 8.370 nan 0.000 0.505 321 W N 0.251 121.466 121.300 -0.141 0.000 2.699 321 W HA 0.259 4.919 4.660 0.000 0.000 0.267 321 W C -0.024 176.361 176.519 -0.223 0.000 1.182 321 W CA -0.084 57.072 57.345 -0.315 0.000 1.453 321 W CB 0.315 29.257 29.460 -0.864 0.000 1.054 321 W HN -0.271 nan 8.180 nan 0.000 0.595 322 M N 3.761 123.129 119.600 -0.386 0.000 2.085 322 M HA 0.440 4.920 4.480 0.000 0.000 0.309 322 M C -2.691 173.452 176.300 -0.261 0.000 0.947 322 M CA -3.191 51.754 55.300 -0.592 0.000 0.918 322 M CB 1.250 33.417 32.600 -0.722 0.000 1.504 322 M HN -0.254 nan 8.290 nan 0.000 0.420 323 P HA 0.034 nan 4.420 nan 0.000 0.267 323 P C -0.880 176.361 177.300 -0.097 0.000 1.205 323 P CA 0.609 63.633 63.100 -0.128 0.000 0.765 323 P CB 0.257 31.884 31.700 -0.122 0.000 0.828 324 E N 1.981 122.151 120.200 -0.050 0.000 2.210 324 E HA -0.172 4.178 4.350 0.000 0.000 0.201 324 E C -1.313 175.284 176.600 -0.005 0.000 1.339 324 E CA -0.187 56.201 56.400 -0.020 0.000 0.699 324 E CB -0.738 28.949 29.700 -0.021 0.000 1.126 324 E HN 0.522 nan 8.360 nan 0.000 0.355 325 P HA -0.127 nan 4.420 nan 0.000 0.223 325 P C 0.559 177.915 177.300 0.094 0.000 1.151 325 P CA 0.885 64.008 63.100 0.038 0.000 0.787 325 P CB 0.302 32.035 31.700 0.056 0.000 0.788 326 D N -0.601 119.850 120.400 0.086 0.000 2.355 326 D HA -0.018 4.622 4.640 0.000 0.000 0.218 326 D C 1.047 177.501 176.300 0.257 0.000 1.004 326 D CA 0.377 54.452 54.000 0.124 0.000 0.880 326 D CB -0.226 40.615 40.800 0.069 0.000 0.911 326 D HN 0.204 nan 8.370 nan 0.000 0.528 327 R N 1.459 122.053 120.500 0.157 0.000 2.267 327 R HA 0.182 4.522 4.340 0.000 0.000 0.319 327 R C -0.191 176.106 176.300 -0.005 0.000 1.067 327 R CA -0.391 55.762 56.100 0.089 0.000 0.936 327 R CB 0.452 30.765 30.300 0.021 0.000 1.006 327 R HN 0.010 nan 8.270 nan 0.000 0.452 328 L N 4.815 125.879 121.223 -0.265 0.000 2.385 328 L HA 0.120 4.460 4.340 0.000 0.000 0.281 328 L C -0.837 175.827 176.870 -0.343 0.000 1.106 328 L CA 0.489 54.932 54.840 -0.661 0.000 0.856 328 L CB 0.606 41.852 42.059 -1.356 0.000 1.186 328 L HN 0.731 nan 8.230 nan 0.000 0.453 329 D N 4.937 125.183 120.400 -0.255 0.000 2.389 329 D HA 0.132 4.772 4.640 0.000 0.000 0.256 329 D C 0.966 177.144 176.300 -0.204 0.000 1.239 329 D CA -0.510 53.378 54.000 -0.186 0.000 0.925 329 D CB 0.867 41.589 40.800 -0.130 0.000 1.145 329 D HN 0.545 nan 8.370 nan 0.000 0.542 330 I N 1.026 121.459 120.570 -0.229 0.000 3.083 330 I HA -0.029 4.141 4.170 0.000 0.000 0.273 330 I C 1.322 177.321 176.117 -0.197 0.000 1.297 330 I CA 1.206 62.343 61.300 -0.272 0.000 1.452 330 I CB -0.295 37.524 38.000 -0.303 0.000 1.078 330 I HN 0.259 nan 8.210 nan 0.000 0.484 331 T N -2.020 112.447 114.554 -0.146 0.000 3.060 331 T HA 0.232 4.582 4.350 0.000 0.000 0.249 331 T C 1.005 175.646 174.700 -0.098 0.000 1.079 331 T CA -0.417 61.618 62.100 -0.109 0.000 1.013 331 T CB -0.239 68.578 68.868 -0.085 0.000 0.975 331 T HN 0.337 nan 8.240 nan 0.000 0.518 332 R N 2.265 122.698 120.500 -0.112 0.000 2.523 332 R HA 0.049 4.389 4.340 0.000 0.000 0.281 332 R C -0.884 175.370 176.300 -0.078 0.000 0.969 332 R CA 0.108 56.147 56.100 -0.103 0.000 1.093 332 R CB 0.061 30.289 30.300 -0.120 0.000 0.917 332 R HN 0.293 nan 8.270 nan 0.000 0.408 333 D N 2.077 122.436 120.400 -0.069 0.000 2.468 333 D HA 0.247 4.887 4.640 0.000 0.000 0.218 333 D C -0.565 175.709 176.300 -0.042 0.000 1.155 333 D CA 0.214 54.188 54.000 -0.042 0.000 0.924 333 D CB 0.973 41.751 40.800 -0.037 0.000 1.029 333 D HN 0.503 nan 8.370 nan 0.000 0.515 334 A N 1.554 124.369 122.820 -0.008 0.000 2.340 334 A HA 0.768 5.088 4.320 0.000 0.000 0.331 334 A C -0.130 177.530 177.584 0.127 0.000 1.140 334 A CA -0.533 51.514 52.037 0.017 0.000 0.801 334 A CB 1.475 20.492 19.000 0.028 0.000 1.234 334 A HN 0.293 nan 8.150 nan 0.000 0.469 335 S N -0.814 115.002 115.700 0.192 0.000 2.546 335 S HA 0.666 5.136 4.470 0.000 0.000 0.274 335 S C 0.437 175.294 174.600 0.429 0.000 1.121 335 S CA 0.349 58.700 58.200 0.253 0.000 0.887 335 S CB 1.720 65.017 63.200 0.161 0.000 1.094 335 S HN 2.442 nan 8.310 nan 0.000 0.474 336 G N 1.494 110.461 108.800 0.279 0.000 2.132 336 G HA2 -0.141 3.819 3.960 0.000 0.000 0.234 336 G HA3 -0.141 3.819 3.960 0.000 0.000 0.234 336 G C 0.439 175.296 174.900 -0.071 0.000 0.989 336 G CA -0.192 44.994 45.100 0.143 0.000 0.676 336 G HN 1.133 nan 8.290 nan 0.000 0.522 337 G N -0.741 108.030 108.800 -0.049 0.000 2.484 337 G HA2 0.515 4.475 3.960 0.000 0.000 0.235 337 G HA3 0.515 4.475 3.960 0.000 0.000 0.235 337 G C 1.171 175.596 174.900 -0.792 0.000 1.282 337 G CA 0.581 45.407 45.100 -0.456 0.000 0.857 337 G HN 1.506 nan 8.290 nan 0.000 0.571 338 V N 0.427 119.983 119.914 -0.596 0.000 3.342 338 V HA 0.216 4.336 4.120 0.000 0.000 0.322 338 V C 1.576 177.491 176.094 -0.299 0.000 1.370 338 V CA 0.246 62.291 62.300 -0.424 0.000 1.170 338 V CB -1.322 30.366 31.823 -0.225 0.000 1.101 338 V HN 0.650 nan 8.190 nan 0.000 0.442 339 F N -1.140 118.761 119.950 -0.082 0.000 2.451 339 F HA 0.290 4.817 4.527 -0.000 0.000 0.299 339 F C 1.559 177.197 175.800 -0.270 0.000 1.101 339 F CA 0.594 58.486 58.000 -0.181 0.000 1.436 339 F CB -1.069 37.766 39.000 -0.276 0.000 1.074 339 F HN 0.195 nan 8.300 nan 0.000 0.553 340 F N 0.615 120.526 119.950 -0.066 0.000 2.654 340 F HA 0.530 5.057 4.527 -0.000 0.000 0.303 340 F C 1.445 176.963 175.800 -0.469 0.000 1.099 340 F CA 0.033 57.879 58.000 -0.257 0.000 1.270 340 F CB 0.337 39.066 39.000 -0.453 0.000 1.024 340 F HN 0.261 nan 8.300 nan 0.000 0.548 341 G N 0.883 109.541 108.800 -0.237 0.000 2.568 341 G HA2 -0.167 3.793 3.960 0.000 0.000 0.222 341 G HA3 -0.167 3.793 3.960 0.000 0.000 0.222 341 G C -1.350 173.208 174.900 -0.570 0.000 1.321 341 G CA -0.323 44.366 45.100 -0.685 0.000 0.893 341 G HN 0.574 nan 8.290 nan 0.000 0.569 342 H N -0.911 117.645 119.070 -0.856 0.000 3.136 342 H HA 0.661 5.217 4.556 -0.000 0.000 0.313 342 H C 0.417 175.628 175.328 -0.196 0.000 1.103 342 H CA 1.929 57.736 56.048 -0.401 0.000 1.437 342 H CB 0.858 30.315 29.762 -0.509 0.000 2.063 342 H HN 2.704 nan 8.280 nan 0.000 0.495 343 G N 2.619 111.147 108.800 -0.455 0.000 2.445 343 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 343 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 343 G C 1.182 176.016 174.900 -0.111 0.000 1.217 343 G CA 0.156 45.057 45.100 -0.331 0.000 1.002 343 G HN 1.282 nan 8.290 nan 0.000 0.574 344 I N -2.478 118.026 120.570 -0.110 0.000 2.614 344 I HA 0.139 4.309 4.170 0.000 0.000 0.258 344 I C 1.646 177.668 176.117 -0.160 0.000 1.189 344 I CA 1.800 63.021 61.300 -0.131 0.000 1.462 344 I CB -0.240 37.632 38.000 -0.213 0.000 1.092 344 I HN 0.441 nan 8.210 nan 0.000 0.442 345 H N 0.662 119.743 119.070 0.019 0.000 2.529 345 H HA 0.222 4.778 4.556 0.000 0.000 0.277 345 H C 0.048 175.410 175.328 0.057 0.000 1.004 345 H CA -0.580 55.492 56.048 0.041 0.000 1.167 345 H CB -0.161 29.598 29.762 -0.004 0.000 1.445 345 H HN 0.348 nan 8.280 nan 0.000 0.554 346 F N 2.121 122.069 119.950 -0.002 0.000 2.623 346 F HA -0.091 4.436 4.527 -0.000 0.000 0.386 346 F C 0.938 176.730 175.800 -0.014 0.000 1.068 346 F CA -0.425 57.547 58.000 -0.047 0.000 1.265 346 F CB 0.390 39.340 39.000 -0.083 0.000 1.026 346 F HN 0.134 nan 8.300 nan 0.000 0.568 347 C N 8.872 127.707 119.300 -0.776 0.000 2.271 347 C HA -0.095 4.365 4.460 0.000 0.000 0.397 347 C C 1.782 176.550 174.990 -0.370 0.000 1.533 347 C CA -0.111 58.599 59.018 -0.513 0.000 1.433 347 C CB -1.758 25.636 27.740 -0.577 0.000 2.511 347 C HN 1.047 nan 8.230 nan 0.000 0.610 348 L N 5.998 127.092 121.223 -0.215 0.000 2.131 348 L HA 0.156 4.496 4.340 0.000 0.000 0.210 348 L C 2.157 178.887 176.870 -0.234 0.000 1.092 348 L CA 2.434 57.148 54.840 -0.210 0.000 0.759 348 L CB -0.447 41.413 42.059 -0.333 0.000 0.903 348 L HN 0.883 nan 8.230 nan 0.000 0.435 349 G N -2.042 106.600 108.800 -0.263 0.000 3.371 349 G HA2 0.240 4.200 3.960 0.000 0.000 0.248 349 G HA3 0.240 4.200 3.960 0.000 0.000 0.248 349 G C 1.415 176.178 174.900 -0.229 0.000 1.161 349 G CA 0.402 45.411 45.100 -0.151 0.000 0.796 349 G HN 0.540 nan 8.290 nan 0.000 0.539 350 A N 0.820 123.365 122.820 -0.459 0.000 1.873 350 A HA -0.215 4.105 4.320 0.000 0.000 0.218 350 A C 2.230 179.578 177.584 -0.393 0.000 1.193 350 A CA 2.259 53.749 52.037 -0.911 0.000 0.629 350 A CB -0.370 18.134 19.000 -0.827 0.000 0.826 350 A HN 0.422 nan 8.150 nan 0.000 0.447 351 Q N -0.925 118.802 119.800 -0.122 0.000 2.079 351 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 351 Q C 1.886 177.902 176.000 0.027 0.000 0.974 351 Q CA 1.656 57.459 55.803 -0.001 0.000 0.840 351 Q CB -0.475 28.286 28.738 0.038 0.000 0.898 351 Q HN 0.526 nan 8.270 nan 0.000 0.430 352 L N 0.148 121.394 121.223 0.038 0.000 2.012 352 L HA -0.127 4.213 4.340 0.000 0.000 0.210 352 L C 2.081 178.990 176.870 0.065 0.000 1.073 352 L CA 2.374 57.252 54.840 0.064 0.000 0.748 352 L CB -1.151 40.978 42.059 0.117 0.000 0.891 352 L HN 0.267 nan 8.230 nan 0.000 0.431 353 A N -0.523 122.336 122.820 0.065 0.000 1.877 353 A HA -0.235 4.085 4.320 0.000 0.000 0.216 353 A C 2.417 180.111 177.584 0.184 0.000 1.186 353 A CA 1.891 54.016 52.037 0.147 0.000 0.620 353 A CB -0.590 18.574 19.000 0.274 0.000 0.822 353 A HN 0.501 nan 8.150 nan 0.000 0.443 354 R N -1.138 119.481 120.500 0.199 0.000 2.091 354 R HA -0.132 4.208 4.340 0.000 0.000 0.238 354 R C 1.964 178.340 176.300 0.126 0.000 1.136 354 R CA 1.392 57.610 56.100 0.196 0.000 0.959 354 R CB -0.483 29.937 30.300 0.199 0.000 0.856 354 R HN 0.380 nan 8.270 nan 0.000 0.437 355 L N 1.193 122.473 121.223 0.094 0.000 2.005 355 L HA -0.140 4.200 4.340 0.000 0.000 0.207 355 L C 2.068 178.976 176.870 0.065 0.000 1.072 355 L CA 1.725 56.607 54.840 0.070 0.000 0.744 355 L CB -0.955 41.134 42.059 0.050 0.000 0.895 355 L HN 0.170 nan 8.230 nan 0.000 0.433 356 E N -0.852 119.383 120.200 0.057 0.000 2.097 356 E HA -0.217 4.133 4.350 0.000 0.000 0.196 356 E C 2.099 178.733 176.600 0.056 0.000 1.000 356 E CA 1.152 57.574 56.400 0.036 0.000 0.804 356 E CB -0.410 29.303 29.700 0.022 0.000 0.740 356 E HN 0.597 nan 8.360 nan 0.000 0.454 357 G N 1.032 109.890 108.800 0.096 0.000 2.414 357 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 357 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 357 G C 1.493 176.482 174.900 0.149 0.000 1.188 357 G CA 0.653 45.831 45.100 0.130 0.000 0.783 357 G HN 0.091 nan 8.290 nan 0.000 0.537 358 R N -0.201 120.376 120.500 0.129 0.000 2.096 358 R HA -0.076 4.264 4.340 0.000 0.000 0.240 358 R C 2.669 179.041 176.300 0.120 0.000 1.139 358 R CA 1.454 57.625 56.100 0.119 0.000 0.952 358 R CB -0.736 29.617 30.300 0.087 0.000 0.854 358 R HN 0.293 nan 8.270 nan 0.000 0.436 359 V N 0.885 120.858 119.914 0.098 0.000 2.261 359 V HA -0.248 3.872 4.120 0.000 0.000 0.246 359 V C 2.447 178.620 176.094 0.131 0.000 1.047 359 V CA 2.026 64.382 62.300 0.094 0.000 1.015 359 V CB -0.804 31.055 31.823 0.060 0.000 0.642 359 V HN 0.453 nan 8.190 nan 0.000 0.446 360 A N -0.114 122.775 122.820 0.114 0.000 1.877 360 A HA -0.165 4.155 4.320 0.000 0.000 0.216 360 A C 2.182 179.959 177.584 0.321 0.000 1.186 360 A CA 2.050 54.176 52.037 0.148 0.000 0.620 360 A CB -0.543 18.448 19.000 -0.016 0.000 0.822 360 A HN 0.495 nan 8.150 nan 0.000 0.443 361 I N -0.512 120.226 120.570 0.280 0.000 2.133 361 I HA -0.146 4.024 4.170 0.000 0.000 0.238 361 I C 2.794 179.137 176.117 0.377 0.000 1.074 361 I CA 1.109 62.625 61.300 0.360 0.000 1.342 361 I CB -0.822 37.379 38.000 0.335 0.000 1.053 361 I HN 0.385 nan 8.210 nan 0.000 0.404 362 G N 0.898 109.856 108.800 0.263 0.000 2.476 362 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 362 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 362 G C 1.811 176.833 174.900 0.204 0.000 1.164 362 G CA 0.705 45.930 45.100 0.209 0.000 0.768 362 G HN 0.311 nan 8.290 nan 0.000 0.560 363 R N -0.603 120.008 120.500 0.184 0.000 2.148 363 R HA 0.123 4.463 4.340 0.000 0.000 0.223 363 R C 2.423 178.788 176.300 0.108 0.000 1.088 363 R CA 0.646 56.831 56.100 0.142 0.000 0.985 363 R CB -0.364 30.018 30.300 0.137 0.000 0.880 363 R HN 0.383 nan 8.270 nan 0.000 0.451 364 L N 0.158 121.453 121.223 0.120 0.000 2.005 364 L HA -0.082 4.258 4.340 0.000 0.000 0.207 364 L C 1.722 178.507 176.870 -0.143 0.000 1.072 364 L CA 1.788 56.563 54.840 -0.109 0.000 0.744 364 L CB -0.437 41.497 42.059 -0.210 0.000 0.895 364 L HN -0.039 nan 8.230 nan 0.000 0.433 365 F N -0.172 119.780 119.950 0.002 0.000 2.259 365 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 365 F C 2.481 178.283 175.800 0.004 0.000 1.088 365 F CA 1.101 59.102 58.000 0.002 0.000 1.358 365 F CB -0.918 38.097 39.000 0.025 0.000 1.040 365 F HN 0.204 nan 8.300 nan 0.000 0.505 366 A N -0.359 122.566 122.820 0.175 0.000 1.902 366 A HA -0.259 4.061 4.320 0.000 0.000 0.217 366 A C 1.799 179.410 177.584 0.045 0.000 1.181 366 A CA 2.287 54.383 52.037 0.097 0.000 0.623 366 A CB -0.907 18.144 19.000 0.085 0.000 0.818 366 A HN 0.378 nan 8.150 nan 0.000 0.443 367 D N -1.498 118.910 120.400 0.013 0.000 2.213 367 D HA -0.017 4.624 4.640 0.000 0.000 0.205 367 D C 0.540 176.805 176.300 -0.059 0.000 0.961 367 D CA 0.576 54.561 54.000 -0.024 0.000 0.853 367 D CB 0.199 40.975 40.800 -0.039 0.000 0.967 367 D HN 0.088 nan 8.370 nan 0.000 0.496 368 R N 0.297 120.737 120.500 -0.101 0.000 2.477 368 R HA 0.243 4.583 4.340 0.000 0.000 0.285 368 R C -2.136 174.109 176.300 -0.093 0.000 1.415 368 R CA -1.768 54.258 56.100 -0.123 0.000 1.446 368 R CB 0.845 31.023 30.300 -0.204 0.000 1.110 368 R HN 0.134 nan 8.270 nan 0.000 0.590 369 P HA -0.107 nan 4.420 nan 0.000 0.219 369 P C 0.240 177.560 177.300 0.033 0.000 1.146 369 P CA 1.182 64.305 63.100 0.037 0.000 0.808 369 P CB 0.449 32.168 31.700 0.032 0.000 0.779 370 E N -1.097 119.096 120.200 -0.013 0.000 2.501 370 E HA 0.099 4.449 4.350 0.000 0.000 0.200 370 E C 0.256 176.832 176.600 -0.039 0.000 1.016 370 E CA -0.628 55.765 56.400 -0.011 0.000 0.921 370 E CB -0.131 29.560 29.700 -0.014 0.000 1.034 370 E HN 0.125 nan 8.360 nan 0.000 0.468 371 L N 2.103 123.270 121.223 -0.094 0.000 2.653 371 L HA -0.027 4.313 4.340 0.000 0.000 0.288 371 L C -0.367 176.464 176.870 -0.066 0.000 1.243 371 L CA 0.593 55.342 54.840 -0.152 0.000 0.906 371 L CB 0.252 42.092 42.059 -0.364 0.000 1.154 371 L HN 0.055 nan 8.230 nan 0.000 0.498 372 A N 5.375 128.159 122.820 -0.059 0.000 2.539 372 A HA 0.605 4.925 4.320 0.000 0.000 0.296 372 A C -0.893 176.675 177.584 -0.027 0.000 1.073 372 A CA -0.868 51.157 52.037 -0.020 0.000 0.700 372 A CB 0.793 19.787 19.000 -0.009 0.000 1.296 372 A HN 0.698 nan 8.150 nan 0.000 0.405 373 L N 0.888 122.107 121.223 -0.007 0.000 2.483 373 L HA 0.237 4.577 4.340 0.000 0.000 0.276 373 L C 1.457 178.317 176.870 -0.016 0.000 1.213 373 L CA 0.363 55.196 54.840 -0.011 0.000 0.843 373 L CB 1.055 43.117 42.059 0.004 0.000 1.107 373 L HN 0.946 nan 8.230 nan 0.000 0.487 374 A N 3.230 126.037 122.820 -0.021 0.000 2.303 374 A HA 0.326 4.646 4.320 0.000 0.000 0.217 374 A C 0.307 177.882 177.584 -0.015 0.000 1.205 374 A CA 0.218 52.243 52.037 -0.021 0.000 0.875 374 A CB 0.153 19.137 19.000 -0.027 0.000 0.910 374 A HN 0.491 nan 8.150 nan 0.000 0.501 375 V N -4.050 115.857 119.914 -0.012 0.000 3.113 375 V HA 0.892 5.013 4.120 0.000 0.000 0.316 375 V C 0.482 176.576 176.094 0.001 0.000 1.125 375 V CA -0.555 61.741 62.300 -0.006 0.000 1.026 375 V CB 0.760 32.578 31.823 -0.008 0.000 1.080 375 V HN 0.351 nan 8.190 nan 0.000 0.444 376 G N -0.237 108.567 108.800 0.006 0.000 2.527 376 G HA2 0.352 4.312 3.960 0.000 0.000 0.248 376 G HA3 0.352 4.312 3.960 0.000 0.000 0.248 376 G C 0.526 175.439 174.900 0.022 0.000 1.231 376 G CA -0.374 44.734 45.100 0.013 0.000 0.838 376 G HN 0.995 nan 8.290 nan 0.000 0.570 377 L N 0.655 121.897 121.223 0.030 0.000 2.079 377 L HA -0.117 4.223 4.340 0.000 0.000 0.210 377 L C 2.588 179.498 176.870 0.066 0.000 1.081 377 L CA 2.305 57.175 54.840 0.050 0.000 0.752 377 L CB -0.249 41.840 42.059 0.051 0.000 0.896 377 L HN 0.834 nan 8.230 nan 0.000 0.433 378 D N -1.102 119.329 120.400 0.052 0.000 2.348 378 D HA -0.223 4.417 4.640 0.000 0.000 0.216 378 D C 1.278 177.613 176.300 0.058 0.000 0.970 378 D CA 0.711 54.746 54.000 0.058 0.000 0.889 378 D CB -0.158 40.667 40.800 0.041 0.000 0.912 378 D HN 0.508 nan 8.370 nan 0.000 0.524 379 E N 0.128 120.353 120.200 0.043 0.000 2.478 379 E HA 0.145 4.495 4.350 0.000 0.000 0.194 379 E C 0.514 177.130 176.600 0.026 0.000 1.045 379 E CA -0.241 56.177 56.400 0.031 0.000 0.868 379 E CB 0.416 30.125 29.700 0.015 0.000 0.885 379 E HN 0.326 nan 8.360 nan 0.000 0.505 380 L N 1.856 123.099 121.223 0.034 0.000 2.416 380 L HA 0.080 4.420 4.340 0.000 0.000 0.272 380 L C -0.133 176.743 176.870 0.011 0.000 1.161 380 L CA -0.308 54.524 54.840 -0.013 0.000 0.845 380 L CB 0.820 42.858 42.059 -0.035 0.000 1.119 380 L HN -0.128 nan 8.230 nan 0.000 0.464 381 V N 4.078 123.952 119.914 -0.065 0.000 2.350 381 V HA 0.266 4.386 4.120 0.000 0.000 0.276 381 V C -0.357 175.675 176.094 -0.103 0.000 1.028 381 V CA -0.510 61.781 62.300 -0.014 0.000 0.860 381 V CB 0.886 32.695 31.823 -0.023 0.000 0.990 381 V HN 0.377 nan 8.190 nan 0.000 0.453 382 Y N 3.472 123.790 120.300 0.029 0.000 2.376 382 Y HA 0.537 5.087 4.550 -0.000 0.000 0.325 382 Y C 1.009 176.885 175.900 -0.039 0.000 1.199 382 Y CA -0.612 57.503 58.100 0.025 0.000 1.206 382 Y CB 1.051 39.557 38.460 0.077 0.000 1.229 382 Y HN 0.490 nan 8.280 nan 0.000 0.480 383 R N 1.671 122.231 120.500 0.100 0.000 2.539 383 R HA 0.299 4.639 4.340 0.000 0.000 0.275 383 R C -0.533 175.616 176.300 -0.253 0.000 1.077 383 R CA -0.468 55.599 56.100 -0.056 0.000 1.097 383 R CB 0.475 30.767 30.300 -0.012 0.000 1.018 383 R HN 0.530 nan 8.270 nan 0.000 0.483 384 R N 1.299 121.495 120.500 -0.507 0.000 2.196 384 R HA 0.220 4.560 4.340 0.000 0.000 0.340 384 R C -0.536 175.389 176.300 -0.625 0.000 1.043 384 R CA -0.137 55.270 56.100 -1.156 0.000 0.883 384 R CB 1.319 30.892 30.300 -1.211 0.000 1.078 384 R HN 0.433 nan 8.270 nan 0.000 0.462 385 S N 0.592 116.026 115.700 -0.443 0.000 2.543 385 S HA 0.099 4.569 4.470 0.000 0.000 0.273 385 S C 0.532 175.349 174.600 0.361 0.000 1.152 385 S CA -0.727 57.488 58.200 0.025 0.000 0.910 385 S CB 1.514 64.751 63.200 0.063 0.000 1.105 385 S HN 0.660 nan 8.310 nan 0.000 0.465 386 T N 2.341 117.086 114.554 0.318 0.000 3.129 386 T HA 0.162 4.512 4.350 0.000 0.000 0.251 386 T C 1.200 176.059 174.700 0.265 0.000 1.117 386 T CA 0.511 62.822 62.100 0.351 0.000 1.034 386 T CB -0.029 68.869 68.868 0.049 0.000 0.968 386 T HN 0.431 nan 8.240 nan 0.000 0.526 387 L N 0.106 121.461 121.223 0.220 0.000 2.547 387 L HA 0.593 4.933 4.340 0.000 0.000 0.218 387 L C 0.115 177.100 176.870 0.191 0.000 1.048 387 L CA 0.326 55.268 54.840 0.171 0.000 0.859 387 L CB 0.830 42.959 42.059 0.117 0.000 1.128 387 L HN 0.112 nan 8.230 nan 0.000 0.483 388 V N 0.728 120.765 119.914 0.205 0.000 2.604 388 V HA 0.501 4.621 4.120 0.000 0.000 0.305 388 V C -0.735 175.495 176.094 0.226 0.000 1.043 388 V CA -0.694 61.719 62.300 0.189 0.000 0.888 388 V CB 1.883 33.797 31.823 0.152 0.000 0.995 388 V HN 0.335 nan 8.190 nan 0.000 0.429 389 R N 3.400 124.027 120.500 0.212 0.000 2.247 389 R HA 0.716 5.056 4.340 0.000 0.000 0.329 389 R C -0.373 176.083 176.300 0.260 0.000 1.014 389 R CA 0.125 56.357 56.100 0.219 0.000 0.907 389 R CB 0.968 31.363 30.300 0.157 0.000 1.146 389 R HN 0.883 nan 8.270 nan 0.000 0.499 390 G N 3.600 112.596 108.800 0.328 0.000 2.755 390 G HA2 0.353 4.313 3.960 0.000 0.000 0.297 390 G HA3 0.353 4.313 3.960 0.000 0.000 0.297 390 G C -1.380 173.604 174.900 0.140 0.000 1.441 390 G CA -0.930 44.318 45.100 0.246 0.000 0.964 390 G HN 0.447 nan 8.290 nan 0.000 0.540 391 L N 1.196 122.349 121.223 -0.117 0.000 2.456 391 L HA 0.184 4.525 4.340 0.000 0.000 0.272 391 L C 1.756 178.532 176.870 -0.158 0.000 1.189 391 L CA -0.397 54.226 54.840 -0.362 0.000 0.846 391 L CB 1.197 43.032 42.059 -0.373 0.000 1.111 391 L HN 0.573 nan 8.230 nan 0.000 0.475 392 S N 1.321 116.924 115.700 -0.162 0.000 2.371 392 S HA 0.093 4.563 4.470 0.000 0.000 0.224 392 S C 0.553 175.088 174.600 -0.107 0.000 1.029 392 S CA 0.917 59.054 58.200 -0.106 0.000 0.978 392 S CB 0.068 63.213 63.200 -0.091 0.000 0.833 392 S HN 0.546 nan 8.310 nan 0.000 0.466 393 R N -0.739 119.690 120.500 -0.120 0.000 2.710 393 R HA 0.500 4.840 4.340 0.000 0.000 0.270 393 R C -1.378 174.863 176.300 -0.099 0.000 1.021 393 R CA -0.314 55.729 56.100 -0.095 0.000 0.889 393 R CB 1.641 31.892 30.300 -0.081 0.000 1.243 393 R HN 0.118 nan 8.270 nan 0.000 0.464 394 M N 2.766 122.325 119.600 -0.069 0.000 1.996 394 M HA 0.350 4.830 4.480 0.000 0.000 0.268 394 M C -2.713 173.559 176.300 -0.047 0.000 0.888 394 M CA -1.848 53.416 55.300 -0.061 0.000 0.939 394 M CB 1.896 34.468 32.600 -0.047 0.000 1.736 394 M HN 0.175 nan 8.290 nan 0.000 0.407 395 P HA 0.139 nan 4.420 nan 0.000 0.271 395 P C -0.864 176.412 177.300 -0.039 0.000 1.233 395 P CA -0.104 62.972 63.100 -0.040 0.000 0.764 395 P CB 0.515 32.195 31.700 -0.035 0.000 0.825 396 V N 0.983 120.869 119.914 -0.047 0.000 3.074 396 V HA 0.750 4.870 4.120 0.000 0.000 0.314 396 V C -0.433 175.626 176.094 -0.059 0.000 1.117 396 V CA -0.717 61.549 62.300 -0.057 0.000 1.014 396 V CB 2.140 33.914 31.823 -0.083 0.000 1.057 396 V HN 0.290 nan 8.190 nan 0.000 0.438 397 T N 3.915 118.432 114.554 -0.061 0.000 2.770 397 T HA 0.428 4.778 4.350 0.000 0.000 0.283 397 T C 0.959 175.608 174.700 -0.085 0.000 0.988 397 T CA -0.529 61.534 62.100 -0.062 0.000 0.957 397 T CB 1.356 70.197 68.868 -0.045 0.000 0.930 397 T HN 0.636 nan 8.240 nan 0.000 0.443 398 M N 1.784 121.327 119.600 -0.096 0.000 2.156 398 M HA 0.162 4.642 4.480 0.000 0.000 0.264 398 M C 1.503 177.737 176.300 -0.111 0.000 1.067 398 M CA 1.139 56.361 55.300 -0.129 0.000 1.131 398 M CB -1.471 31.052 32.600 -0.130 0.000 1.368 398 M HN 0.979 nan 8.290 nan 0.000 0.416 399 G N 1.141 109.895 108.800 -0.077 0.000 2.796 399 G HA2 -0.134 3.826 3.960 0.000 0.000 0.571 399 G HA3 -0.134 3.826 3.960 0.000 0.000 0.571 399 G C -2.766 172.101 174.900 -0.056 0.000 1.370 399 G CA -0.891 44.174 45.100 -0.059 0.000 0.856 399 G HN 0.233 nan 8.290 nan 0.000 0.538 400 P HA 0.331 nan 4.420 nan 0.000 0.274 400 P C 0.133 177.410 177.300 -0.039 0.000 1.231 400 P CA -0.219 62.860 63.100 -0.035 0.000 0.790 400 P CB 0.640 32.326 31.700 -0.024 0.000 0.951 401 R N 0.536 121.016 120.500 -0.035 0.000 2.582 401 R HA 0.302 4.642 4.340 0.000 0.000 0.271 401 R C 1.058 177.346 176.300 -0.020 0.000 1.078 401 R CA -0.229 55.851 56.100 -0.033 0.000 1.127 401 R CB 0.350 30.633 30.300 -0.028 0.000 1.038 401 R HN 0.500 nan 8.270 nan 0.000 0.500 402 S N 0.000 115.691 115.700 -0.015 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 402 S CB 0.000 63.203 63.200 0.005 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517