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 2zw5_1_A DATA FIRST_RESID 9 DATA SEQUENCE TAHLRTARLE LTPLDPAADA RHLHHAYGDE EVMRWWTRPA CADPAETERY DATA SEQUENCE LTSCAAAPGA RLWTIRAPDG TVPGMAGLLG GTDVPGLTWL LRRDSWGHGY DATA SEQUENCE ATEAAAAVVG HALEDGGLDR VEAWIEAGNR RSLAVAARVG LTERARLAQH DATA SEQUENCE YPHRPGPHEM VVLGKARAEE PLTTLAVITE LPVRDVAATL RLVEAALGAR DATA SEQUENCE TAFAIGDPPE FAEAALTPWS AGPRFRLAAV PGPGPVEPVR LHLDAAGTAD DATA SEQUENCE SLHRRAVDAG ARVDGPPVRR PWGRSEFVIT LPEGHELTVS APV 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.781 174.700 0.135 0.000 1.109 9 T CA 0.000 62.132 62.100 0.054 0.000 1.349 9 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 10 A N 2.988 125.949 122.820 0.235 0.000 2.464 10 A HA 0.965 5.285 4.320 0.000 0.000 0.268 10 A C -1.217 176.538 177.584 0.285 0.000 1.244 10 A CA -0.518 51.671 52.037 0.253 0.000 0.871 10 A CB 0.987 20.090 19.000 0.172 0.000 1.400 10 A HN 0.814 nan 8.150 nan 0.000 0.455 11 H N -1.674 117.459 119.070 0.106 0.000 2.621 11 H HA 0.726 5.282 4.556 0.000 0.000 0.360 11 H C -1.381 173.850 175.328 -0.162 0.000 1.163 11 H CA -0.220 55.849 56.048 0.034 0.000 1.194 11 H CB 1.477 31.249 29.762 0.016 0.000 1.649 11 H HN 0.383 nan 8.280 nan 0.000 0.532 12 L N 2.457 123.563 121.223 -0.194 0.000 2.385 12 L HA 0.548 4.888 4.340 0.000 0.000 0.273 12 L C -0.650 176.115 176.870 -0.174 0.000 0.990 12 L CA -0.603 54.055 54.840 -0.303 0.000 0.821 12 L CB 1.690 43.392 42.059 -0.594 0.000 1.279 12 L HN 0.630 nan 8.230 nan 0.000 0.412 13 R N 0.493 120.915 120.500 -0.130 0.000 2.561 13 R HA 0.872 5.212 4.340 0.000 0.000 0.297 13 R C -0.608 175.639 176.300 -0.087 0.000 0.969 13 R CA -0.759 55.289 56.100 -0.087 0.000 0.879 13 R CB 1.770 32.037 30.300 -0.055 0.000 1.178 13 R HN 0.632 nan 8.270 nan 0.000 0.445 14 T N -2.009 112.499 114.554 -0.076 0.000 2.762 14 T HA 0.537 4.887 4.350 0.000 0.000 0.272 14 T C 0.741 175.417 174.700 -0.039 0.000 0.982 14 T CA -0.635 61.429 62.100 -0.061 0.000 1.013 14 T CB 1.499 70.330 68.868 -0.062 0.000 1.309 14 T HN 0.578 nan 8.240 nan 0.000 0.572 15 A N -0.061 122.743 122.820 -0.027 0.000 2.305 15 A HA 0.429 4.749 4.320 0.000 0.000 0.236 15 A C 1.405 178.988 177.584 -0.001 0.000 1.392 15 A CA 0.142 52.170 52.037 -0.014 0.000 1.205 15 A CB -1.266 17.728 19.000 -0.010 0.000 0.881 15 A HN 0.865 nan 8.150 nan 0.000 0.558 16 R N -2.648 117.847 120.500 -0.010 0.000 2.433 16 R HA 0.063 4.403 4.340 0.000 0.000 0.029 16 R C -0.252 176.023 176.300 -0.042 0.000 0.820 16 R CA 0.252 56.352 56.100 -0.001 0.000 3.313 16 R CB -0.319 30.015 30.300 0.057 0.000 0.894 16 R HN 0.422 nan 8.270 nan 0.000 0.556 17 L N 0.528 121.715 121.223 -0.060 0.000 2.472 17 L HA 0.607 4.947 4.340 0.000 0.000 0.256 17 L C -0.045 176.777 176.870 -0.082 0.000 1.111 17 L CA -0.508 54.269 54.840 -0.104 0.000 0.800 17 L CB 0.584 42.565 42.059 -0.131 0.000 1.286 17 L HN -0.007 nan 8.230 nan 0.000 0.479 18 E N 1.307 121.459 120.200 -0.080 0.000 2.432 18 E HA 0.284 4.634 4.350 0.000 0.000 0.272 18 E C -1.851 174.727 176.600 -0.037 0.000 0.937 18 E CA -0.575 55.796 56.400 -0.049 0.000 0.812 18 E CB 1.768 31.458 29.700 -0.016 0.000 1.377 18 E HN 0.315 nan 8.360 nan 0.000 0.399 19 L N 3.043 124.213 121.223 -0.088 0.000 2.331 19 L HA 0.352 4.692 4.340 0.000 0.000 0.278 19 L C 0.773 177.639 176.870 -0.005 0.000 1.106 19 L CA 0.024 54.822 54.840 -0.070 0.000 0.824 19 L CB 0.849 42.746 42.059 -0.270 0.000 1.142 19 L HN 0.474 nan 8.230 nan 0.000 0.443 20 T N 1.424 116.057 114.554 0.132 0.000 2.861 20 T HA 0.607 4.957 4.350 0.000 0.000 0.287 20 T C -2.792 171.983 174.700 0.125 0.000 1.003 20 T CA -2.451 59.649 62.100 -0.000 0.000 0.977 20 T CB 1.806 70.712 68.868 0.065 0.000 0.996 20 T HN 0.211 nan 8.240 nan 0.000 0.448 21 P HA 0.015 nan 4.420 nan 0.000 0.257 21 P C 0.211 177.459 177.300 -0.087 0.000 1.162 21 P CA -0.226 62.770 63.100 -0.173 0.000 0.762 21 P CB 0.068 31.667 31.700 -0.169 0.000 0.753 22 L N 4.044 125.204 121.223 -0.106 0.000 2.543 22 L HA -0.004 4.337 4.340 0.000 0.000 0.285 22 L C 0.634 177.486 176.870 -0.029 0.000 1.236 22 L CA 1.230 56.051 54.840 -0.032 0.000 0.871 22 L CB 0.141 42.176 42.059 -0.039 0.000 1.121 22 L HN 0.343 nan 8.230 nan 0.000 0.501 23 D N 5.888 126.295 120.400 0.011 0.000 2.420 23 D HA 0.251 4.891 4.640 0.000 0.000 0.255 23 D C -1.980 174.328 176.300 0.013 0.000 1.185 23 D CA -1.537 52.469 54.000 0.011 0.000 0.904 23 D CB 1.839 42.660 40.800 0.034 0.000 1.102 23 D HN 0.276 nan 8.370 nan 0.000 0.534 24 P HA -0.237 nan 4.420 nan 0.000 0.218 24 P C 1.149 178.442 177.300 -0.011 0.000 1.165 24 P CA 1.809 64.896 63.100 -0.022 0.000 0.922 24 P CB 0.301 31.977 31.700 -0.040 0.000 0.794 25 A N -0.926 121.888 122.820 -0.011 0.000 1.933 25 A HA -0.071 4.249 4.320 0.000 0.000 0.218 25 A C 2.287 179.868 177.584 -0.006 0.000 1.175 25 A CA 2.200 54.229 52.037 -0.013 0.000 0.628 25 A CB -1.461 17.532 19.000 -0.012 0.000 0.814 25 A HN 0.241 nan 8.150 nan 0.000 0.444 26 A N -0.569 122.262 122.820 0.019 0.000 1.935 26 A HA 0.008 4.328 4.320 0.000 0.000 0.214 26 A C 1.615 179.250 177.584 0.085 0.000 1.178 26 A CA 1.466 53.530 52.037 0.045 0.000 0.640 26 A CB -0.178 18.864 19.000 0.070 0.000 0.825 26 A HN 0.397 nan 8.150 nan 0.000 0.447 27 D N -0.034 120.436 120.400 0.117 0.000 2.327 27 D HA 0.180 4.821 4.640 0.000 0.000 0.205 27 D C 1.973 178.367 176.300 0.156 0.000 0.989 27 D CA 0.931 55.068 54.000 0.228 0.000 0.873 27 D CB -0.230 40.686 40.800 0.193 0.000 0.955 27 D HN 0.368 nan 8.370 nan 0.000 0.515 28 A N 1.616 124.467 122.820 0.052 0.000 2.084 28 A HA -0.250 4.070 4.320 0.000 0.000 0.221 28 A C 2.086 179.678 177.584 0.013 0.000 1.161 28 A CA 1.145 53.197 52.037 0.026 0.000 0.653 28 A CB -0.414 18.576 19.000 -0.018 0.000 0.802 28 A HN 0.192 nan 8.150 nan 0.000 0.457 29 R N -1.119 119.334 120.500 -0.079 0.000 2.057 29 R HA -0.099 4.241 4.340 0.000 0.000 0.229 29 R C 1.991 178.229 176.300 -0.105 0.000 1.136 29 R CA 1.731 57.721 56.100 -0.183 0.000 0.952 29 R CB -0.694 29.406 30.300 -0.333 0.000 0.848 29 R HN 0.768 nan 8.270 nan 0.000 0.430 30 H N 0.894 120.068 119.070 0.174 0.000 2.403 30 H HA 0.094 4.650 4.556 0.000 0.000 0.298 30 H C 2.183 177.746 175.328 0.391 0.000 1.059 30 H CA 0.729 56.999 56.048 0.371 0.000 1.363 30 H CB -0.209 29.689 29.762 0.225 0.000 1.410 30 H HN -0.005 nan 8.280 nan 0.000 0.528 31 L N 0.287 121.749 121.223 0.399 0.000 2.131 31 L HA -0.199 4.141 4.340 0.000 0.000 0.210 31 L C 2.237 179.331 176.870 0.375 0.000 1.092 31 L CA 1.569 56.630 54.840 0.369 0.000 0.759 31 L CB -0.504 41.759 42.059 0.341 0.000 0.903 31 L HN 0.434 nan 8.230 nan 0.000 0.435 32 H N -0.567 118.593 119.070 0.149 0.000 2.518 32 H HA -0.175 4.381 4.556 0.000 0.000 0.289 32 H C 2.029 177.367 175.328 0.017 0.000 1.051 32 H CA 1.397 57.482 56.048 0.063 0.000 1.280 32 H CB -0.054 29.662 29.762 -0.076 0.000 1.380 32 H HN 0.366 nan 8.280 nan 0.000 0.566 33 H N -1.483 117.666 119.070 0.131 0.000 2.518 33 H HA 0.020 4.576 4.556 0.000 0.000 0.289 33 H C 1.845 177.143 175.328 -0.050 0.000 1.051 33 H CA 0.993 57.071 56.048 0.050 0.000 1.280 33 H CB 0.360 30.169 29.762 0.079 0.000 1.380 33 H HN 0.537 nan 8.280 nan 0.000 0.566 34 A N -0.932 121.897 122.820 0.016 0.000 1.997 34 A HA 0.066 4.386 4.320 0.000 0.000 0.198 34 A C 1.339 178.735 177.584 -0.314 0.000 1.449 34 A CA -0.173 51.774 52.037 -0.149 0.000 0.908 34 A CB -0.320 18.554 19.000 -0.209 0.000 0.984 34 A HN 0.296 nan 8.150 nan 0.000 0.487 35 Y N 0.564 120.712 120.300 -0.253 0.000 2.421 35 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 35 Y C 2.369 178.017 175.900 -0.420 0.000 1.136 35 Y CA 1.093 58.985 58.100 -0.346 0.000 1.255 35 Y CB 0.046 38.335 38.460 -0.285 0.000 0.991 35 Y HN 0.383 nan 8.280 nan 0.000 0.552 36 G N -1.462 107.048 108.800 -0.484 0.000 3.088 36 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 36 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 36 G C -0.418 174.335 174.900 -0.246 0.000 1.159 36 G CA -0.112 44.662 45.100 -0.543 0.000 0.760 36 G HN 0.062 nan 8.290 nan 0.000 0.550 37 D N 0.433 120.720 120.400 -0.189 0.000 2.317 37 D HA 0.217 4.857 4.640 0.000 0.000 0.234 37 D C 1.087 177.348 176.300 -0.067 0.000 1.112 37 D CA -0.336 53.602 54.000 -0.102 0.000 0.840 37 D CB 1.295 42.043 40.800 -0.088 0.000 1.078 37 D HN 0.177 nan 8.370 nan 0.000 0.486 38 E N 2.230 122.404 120.200 -0.044 0.000 2.077 38 E HA -0.192 4.159 4.350 0.000 0.000 0.193 38 E C 1.193 177.805 176.600 0.020 0.000 0.989 38 E CA 0.746 57.132 56.400 -0.023 0.000 0.800 38 E CB 0.270 29.957 29.700 -0.022 0.000 0.746 38 E HN 0.616 nan 8.360 nan 0.000 0.452 39 E N 0.178 120.403 120.200 0.042 0.000 2.268 39 E HA -0.141 4.209 4.350 0.000 0.000 0.195 39 E C 1.689 178.459 176.600 0.284 0.000 0.995 39 E CA 0.606 57.082 56.400 0.126 0.000 0.836 39 E CB 0.363 30.117 29.700 0.091 0.000 0.763 39 E HN 0.065 nan 8.360 nan 0.000 0.491 40 V N 0.472 120.514 119.914 0.213 0.000 2.825 40 V HA -0.074 4.046 4.120 0.000 0.000 0.246 40 V C 1.948 178.226 176.094 0.307 0.000 1.068 40 V CA 0.690 63.192 62.300 0.336 0.000 1.088 40 V CB 0.099 32.013 31.823 0.152 0.000 0.733 40 V HN 0.346 nan 8.190 nan 0.000 0.468 41 M N 0.604 120.285 119.600 0.134 0.000 2.556 41 M HA 0.077 4.557 4.480 0.000 0.000 0.245 41 M C 1.766 178.149 176.300 0.139 0.000 1.128 41 M CA 0.613 55.980 55.300 0.111 0.000 1.069 41 M CB -0.772 31.807 32.600 -0.035 0.000 1.469 41 M HN 0.440 nan 8.290 nan 0.000 0.494 42 R N -1.396 119.138 120.500 0.057 0.000 2.845 42 R HA -0.066 4.274 4.340 0.000 0.000 0.220 42 R C 0.041 176.018 176.300 -0.540 0.000 1.528 42 R CA 0.546 56.517 56.100 -0.215 0.000 1.374 42 R CB -0.831 29.290 30.300 -0.298 0.000 1.104 42 R HN 0.358 nan 8.270 nan 0.000 0.510 43 W N -2.187 119.237 121.300 0.208 0.000 1.262 43 W HA 0.292 4.952 4.660 0.000 0.000 0.190 43 W C 0.026 176.682 176.519 0.229 0.000 0.745 43 W CA -1.065 56.402 57.345 0.203 0.000 0.841 43 W CB 0.159 29.738 29.460 0.198 0.000 0.861 43 W HN 0.062 nan 8.180 nan 0.000 0.455 44 W N 2.307 123.698 121.300 0.151 0.000 2.213 44 W HA 0.169 4.830 4.660 0.000 0.000 0.356 44 W C 1.638 178.022 176.519 -0.225 0.000 1.273 44 W CA 0.716 58.065 57.345 0.007 0.000 1.391 44 W CB 1.336 30.793 29.460 -0.005 0.000 1.187 44 W HN -0.215 nan 8.180 nan 0.000 0.649 45 T N -0.500 113.701 114.554 -0.588 0.000 3.155 45 T HA -0.033 4.317 4.350 0.000 0.000 0.264 45 T C 0.389 174.918 174.700 -0.286 0.000 1.160 45 T CA 0.532 62.082 62.100 -0.916 0.000 1.075 45 T CB -0.023 68.484 68.868 -0.601 0.000 0.921 45 T HN 0.503 nan 8.240 nan 0.000 0.533 46 R N -0.595 119.852 120.500 -0.088 0.000 2.716 46 R HA 0.618 4.958 4.340 0.000 0.000 0.271 46 R C -3.421 172.504 176.300 -0.625 0.000 1.028 46 R CA -2.029 53.856 56.100 -0.358 0.000 0.883 46 R CB 0.303 30.508 30.300 -0.158 0.000 1.250 46 R HN -0.133 nan 8.270 nan 0.000 0.465 47 P HA 0.091 nan 4.420 nan 0.000 0.272 47 P C -0.250 176.888 177.300 -0.270 0.000 1.223 47 P CA -0.100 62.714 63.100 -0.476 0.000 0.784 47 P CB 0.686 32.182 31.700 -0.340 0.000 0.923 48 A N 1.976 124.687 122.820 -0.181 0.000 2.615 48 A HA -0.027 4.293 4.320 0.000 0.000 0.230 48 A C 0.558 178.046 177.584 -0.160 0.000 1.062 48 A CA 0.110 52.052 52.037 -0.157 0.000 0.758 48 A CB -0.732 18.194 19.000 -0.123 0.000 0.995 48 A HN 0.664 nan 8.150 nan 0.000 0.511 49 C N 1.678 120.884 119.300 -0.158 0.000 2.593 49 C HA 0.429 4.889 4.460 0.000 0.000 0.409 49 C C 2.000 176.983 174.990 -0.011 0.000 1.304 49 C CA 0.254 59.208 59.018 -0.107 0.000 2.007 49 C CB 0.187 27.882 27.740 -0.074 0.000 2.614 49 C HN 0.989 nan 8.230 nan 0.000 0.585 50 A N 2.889 125.725 122.820 0.027 0.000 1.872 50 A HA 0.008 4.328 4.320 0.000 0.000 0.214 50 A C 0.742 178.419 177.584 0.155 0.000 1.187 50 A CA 1.467 53.541 52.037 0.061 0.000 0.614 50 A CB -0.129 18.877 19.000 0.011 0.000 0.826 50 A HN 0.953 nan 8.150 nan 0.000 0.442 51 D N -3.085 117.399 120.400 0.139 0.000 2.547 51 D HA 0.365 5.005 4.640 0.000 0.000 0.231 51 D C -2.842 173.334 176.300 -0.206 0.000 1.099 51 D CA -1.662 52.304 54.000 -0.056 0.000 0.901 51 D CB 1.087 41.832 40.800 -0.091 0.000 1.478 51 D HN -0.158 nan 8.370 nan 0.000 0.471 52 P HA -0.054 nan 4.420 nan 0.000 0.225 52 P C 1.145 178.361 177.300 -0.139 0.000 1.148 52 P CA 1.365 64.198 63.100 -0.445 0.000 0.779 52 P CB 0.122 31.529 31.700 -0.488 0.000 0.780 53 A N -0.149 122.593 122.820 -0.129 0.000 1.929 53 A HA -0.181 4.139 4.320 0.000 0.000 0.216 53 A C 2.327 179.891 177.584 -0.034 0.000 1.176 53 A CA 1.329 53.324 52.037 -0.071 0.000 0.628 53 A CB -1.041 17.918 19.000 -0.069 0.000 0.816 53 A HN 0.159 nan 8.150 nan 0.000 0.444 54 E N -0.618 119.571 120.200 -0.018 0.000 2.072 54 E HA -0.128 4.222 4.350 0.000 0.000 0.190 54 E C 1.895 178.501 176.600 0.009 0.000 0.982 54 E CA 1.439 57.838 56.400 -0.002 0.000 0.803 54 E CB -0.106 29.592 29.700 -0.004 0.000 0.755 54 E HN 0.507 nan 8.360 nan 0.000 0.453 55 T N 1.256 115.832 114.554 0.036 0.000 2.699 55 T HA -0.195 4.155 4.350 0.000 0.000 0.268 55 T C 1.640 176.316 174.700 -0.040 0.000 1.036 55 T CA 1.371 63.466 62.100 -0.007 0.000 1.147 55 T CB -0.202 68.738 68.868 0.122 0.000 0.862 55 T HN 0.252 nan 8.240 nan 0.000 0.446 56 E N 0.819 121.007 120.200 -0.021 0.000 2.031 56 E HA -0.166 4.184 4.350 0.000 0.000 0.193 56 E C 2.505 179.092 176.600 -0.023 0.000 0.994 56 E CA 1.061 57.442 56.400 -0.032 0.000 0.800 56 E CB -0.086 29.593 29.700 -0.034 0.000 0.752 56 E HN 0.332 nan 8.360 nan 0.000 0.447 57 R N -0.620 119.879 120.500 -0.002 0.000 2.094 57 R HA -0.229 4.111 4.340 0.000 0.000 0.239 57 R C 2.433 178.762 176.300 0.048 0.000 1.137 57 R CA 2.024 58.133 56.100 0.016 0.000 0.943 57 R CB -0.505 29.809 30.300 0.024 0.000 0.850 57 R HN 0.227 nan 8.270 nan 0.000 0.433 58 Y N 1.166 121.401 120.300 -0.108 0.000 2.036 58 Y HA -0.266 4.284 4.550 0.000 0.000 0.273 58 Y C 2.024 177.840 175.900 -0.139 0.000 1.135 58 Y CA 1.874 59.897 58.100 -0.129 0.000 1.106 58 Y CB -0.806 37.527 38.460 -0.211 0.000 0.976 58 Y HN 0.031 nan 8.280 nan 0.000 0.483 59 L N -0.681 120.450 121.223 -0.154 0.000 2.030 59 L HA -0.415 3.925 4.340 0.000 0.000 0.222 59 L C 2.279 179.048 176.870 -0.170 0.000 1.082 59 L CA 2.581 57.291 54.840 -0.217 0.000 0.785 59 L CB -1.438 40.531 42.059 -0.150 0.000 0.895 59 L HN 0.359 nan 8.230 nan 0.000 0.439 60 T N -2.676 111.813 114.554 -0.108 0.000 2.803 60 T HA -0.158 4.192 4.350 0.000 0.000 0.269 60 T C 1.943 176.582 174.700 -0.102 0.000 1.052 60 T CA 1.446 63.494 62.100 -0.087 0.000 1.136 60 T CB -0.394 68.442 68.868 -0.054 0.000 0.864 60 T HN 0.305 nan 8.240 nan 0.000 0.467 61 S N 1.030 116.657 115.700 -0.121 0.000 2.368 61 S HA -0.100 4.370 4.470 0.000 0.000 0.224 61 S C 2.486 176.985 174.600 -0.168 0.000 1.029 61 S CA 1.025 59.152 58.200 -0.122 0.000 0.988 61 S CB -0.852 62.288 63.200 -0.100 0.000 0.838 61 S HN 0.643 nan 8.310 nan 0.000 0.462 62 C N 1.979 121.121 119.300 -0.264 0.000 2.429 62 C HA 0.030 4.490 4.460 0.000 0.000 0.277 62 C C 3.120 178.013 174.990 -0.161 0.000 1.262 62 C CA 0.500 59.372 59.018 -0.244 0.000 1.733 62 C CB -1.568 25.987 27.740 -0.308 0.000 2.010 62 C HN 0.682 nan 8.230 nan 0.000 0.483 63 A N 0.530 123.261 122.820 -0.149 0.000 1.933 63 A HA 0.086 4.406 4.320 0.000 0.000 0.218 63 A C 2.364 179.883 177.584 -0.107 0.000 1.175 63 A CA 1.937 53.898 52.037 -0.128 0.000 0.628 63 A CB -0.820 18.110 19.000 -0.116 0.000 0.814 63 A HN 0.574 nan 8.150 nan 0.000 0.444 64 A N 0.267 123.029 122.820 -0.095 0.000 1.908 64 A HA 0.278 4.598 4.320 0.000 0.000 0.218 64 A C 1.668 179.209 177.584 -0.071 0.000 1.181 64 A CA 1.130 53.123 52.037 -0.073 0.000 0.627 64 A CB -1.321 17.642 19.000 -0.063 0.000 0.818 64 A HN 1.453 nan 8.150 nan 0.000 0.445 65 A N 0.866 123.636 122.820 -0.083 0.000 2.583 65 A HA 0.336 4.656 4.320 0.000 0.000 0.249 65 A C -2.179 175.362 177.584 -0.071 0.000 1.035 65 A CA -0.535 51.456 52.037 -0.076 0.000 0.777 65 A CB -0.754 18.191 19.000 -0.091 0.000 0.942 65 A HN 0.304 nan 8.150 nan 0.000 0.516 66 P HA 0.188 nan 4.420 nan 0.000 0.258 66 P C 0.995 178.262 177.300 -0.055 0.000 1.187 66 P CA 1.953 65.023 63.100 -0.049 0.000 0.767 66 P CB 0.282 31.959 31.700 -0.037 0.000 0.770 67 G N 2.939 111.704 108.800 -0.058 0.000 2.176 67 G HA2 -0.155 3.805 3.960 0.000 0.000 0.252 67 G HA3 -0.155 3.805 3.960 0.000 0.000 0.252 67 G C 0.316 175.167 174.900 -0.083 0.000 1.024 67 G CA -0.100 44.963 45.100 -0.060 0.000 0.755 67 G HN 0.814 nan 8.290 nan 0.000 0.507 68 A N 0.492 123.250 122.820 -0.104 0.000 2.506 68 A HA 0.708 5.028 4.320 0.000 0.000 0.320 68 A C 0.616 178.080 177.584 -0.200 0.000 1.424 68 A CA -0.466 51.492 52.037 -0.130 0.000 1.044 68 A CB 0.278 19.204 19.000 -0.122 0.000 1.140 68 A HN 0.246 nan 8.150 nan 0.000 0.538 69 R N 2.526 122.875 120.500 -0.252 0.000 2.235 69 R HA 0.439 4.779 4.340 0.000 0.000 0.338 69 R C -0.863 175.016 176.300 -0.702 0.000 1.087 69 R CA -0.206 55.582 56.100 -0.521 0.000 0.948 69 R CB -0.160 29.847 30.300 -0.488 0.000 1.099 69 R HN 0.682 nan 8.270 nan 0.000 0.483 70 L N 2.836 123.659 121.223 -0.668 0.000 2.346 70 L HA 0.586 4.926 4.340 0.000 0.000 0.276 70 L C -0.254 176.313 176.870 -0.505 0.000 1.006 70 L CA -0.777 53.813 54.840 -0.417 0.000 0.817 70 L CB 1.954 43.915 42.059 -0.164 0.000 1.272 70 L HN 0.227 nan 8.230 nan 0.000 0.421 71 W N 0.807 122.135 121.300 0.047 0.000 2.781 71 W HA 0.425 5.085 4.660 0.000 0.000 0.345 71 W C -0.486 176.055 176.519 0.037 0.000 1.085 71 W CA -0.534 56.819 57.345 0.014 0.000 1.198 71 W CB 2.428 31.889 29.460 0.002 0.000 1.423 71 W HN 0.299 nan 8.180 nan 0.000 0.532 72 T N 3.480 118.175 114.554 0.234 0.000 2.749 72 T HA 0.401 4.751 4.350 0.000 0.000 0.287 72 T C 0.266 175.033 174.700 0.111 0.000 0.970 72 T CA -0.438 61.752 62.100 0.151 0.000 0.980 72 T CB 0.651 69.580 68.868 0.101 0.000 0.924 72 T HN 0.062 nan 8.240 nan 0.000 0.456 73 I N 4.081 124.700 120.570 0.081 0.000 2.556 73 I HA 0.222 4.392 4.170 0.000 0.000 0.284 73 I C 0.741 176.813 176.117 -0.075 0.000 1.114 73 I CA -0.174 61.127 61.300 0.001 0.000 1.418 73 I CB 0.382 38.375 38.000 -0.011 0.000 1.394 73 I HN 0.290 nan 8.210 nan 0.000 0.552 74 R N 5.924 126.360 120.500 -0.107 0.000 2.371 74 R HA 0.564 4.904 4.340 0.000 0.000 0.312 74 R C -0.605 175.578 176.300 -0.195 0.000 0.980 74 R CA -0.673 55.344 56.100 -0.139 0.000 0.867 74 R CB 1.542 31.792 30.300 -0.084 0.000 1.163 74 R HN 0.693 nan 8.270 nan 0.000 0.492 75 A N 3.976 126.630 122.820 -0.277 0.000 2.371 75 A HA 0.374 4.694 4.320 0.000 0.000 0.257 75 A C -1.380 176.078 177.584 -0.211 0.000 1.089 75 A CA -1.242 50.566 52.037 -0.381 0.000 0.794 75 A CB 0.202 18.858 19.000 -0.574 0.000 1.029 75 A HN 0.361 nan 8.150 nan 0.000 0.488 76 P HA -0.145 nan 4.420 nan 0.000 0.221 76 P C 0.004 177.271 177.300 -0.056 0.000 1.140 76 P CA 1.597 64.654 63.100 -0.072 0.000 0.797 76 P CB 0.197 31.884 31.700 -0.021 0.000 0.756 77 D N -1.293 119.064 120.400 -0.071 0.000 2.607 77 D HA 0.204 4.844 4.640 0.000 0.000 0.318 77 D C 0.737 177.003 176.300 -0.056 0.000 1.212 77 D CA -0.364 53.606 54.000 -0.050 0.000 0.861 77 D CB -0.361 40.417 40.800 -0.038 0.000 1.064 77 D HN -0.010 nan 8.370 nan 0.000 0.500 78 G N 1.929 110.695 108.800 -0.056 0.000 2.449 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.304 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.304 78 G C 0.577 175.438 174.900 -0.064 0.000 0.962 78 G CA 1.352 46.422 45.100 -0.051 0.000 0.943 78 G HN 0.464 nan 8.290 nan 0.000 0.514 79 T N -1.783 112.712 114.554 -0.099 0.000 2.907 79 T HA 0.601 4.951 4.350 0.000 0.000 0.290 79 T C -0.269 174.329 174.700 -0.171 0.000 1.066 79 T CA -0.257 61.774 62.100 -0.115 0.000 1.012 79 T CB 1.940 70.749 68.868 -0.098 0.000 1.184 79 T HN 0.471 nan 8.240 nan 0.000 0.522 80 V N 5.262 125.071 119.914 -0.175 0.000 2.276 80 V HA 0.304 4.424 4.120 0.000 0.000 0.268 80 V C -1.466 174.580 176.094 -0.080 0.000 1.032 80 V CA -1.329 60.863 62.300 -0.181 0.000 0.810 80 V CB 1.057 32.682 31.823 -0.330 0.000 1.060 80 V HN 0.734 nan 8.190 nan 0.000 0.446 81 P HA -0.029 nan 4.420 nan 0.000 0.216 81 P C 0.808 178.163 177.300 0.093 0.000 1.153 81 P CA 1.904 65.020 63.100 0.026 0.000 0.858 81 P CB 0.709 32.418 31.700 0.015 0.000 0.789 82 G N -1.941 106.909 108.800 0.084 0.000 2.399 82 G HA2 0.387 4.347 3.960 0.000 0.000 0.256 82 G HA3 0.387 4.347 3.960 0.000 0.000 0.256 82 G C -1.787 173.206 174.900 0.155 0.000 1.236 82 G CA -0.386 44.793 45.100 0.132 0.000 0.914 82 G HN 0.115 nan 8.290 nan 0.000 0.482 83 M N 0.854 120.572 119.600 0.196 0.000 2.598 83 M HA 0.830 5.310 4.480 0.000 0.000 0.317 83 M C -1.052 175.433 176.300 0.308 0.000 1.179 83 M CA -0.751 54.696 55.300 0.245 0.000 0.936 83 M CB 1.489 34.258 32.600 0.282 0.000 1.713 83 M HN 1.809 nan 8.290 nan 0.000 0.460 84 A N 2.091 125.113 122.820 0.338 0.000 2.513 84 A HA 0.811 5.131 4.320 0.000 0.000 0.296 84 A C -0.707 177.156 177.584 0.466 0.000 1.052 84 A CA 0.134 52.416 52.037 0.408 0.000 0.714 84 A CB 1.263 20.460 19.000 0.328 0.000 1.279 84 A HN 1.144 nan 8.150 nan 0.000 0.397 85 G N -0.114 108.949 108.800 0.437 0.000 2.427 85 G HA2 0.573 4.533 3.960 0.000 0.000 0.306 85 G HA3 0.573 4.533 3.960 0.000 0.000 0.306 85 G C -2.038 173.024 174.900 0.269 0.000 1.280 85 G CA -0.637 44.712 45.100 0.415 0.000 0.837 85 G HN 0.962 nan 8.290 nan 0.000 0.482 86 L N 0.710 122.012 121.223 0.132 0.000 2.305 86 L HA 0.527 4.867 4.340 0.000 0.000 0.284 86 L C -0.155 176.697 176.870 -0.030 0.000 1.013 86 L CA -0.571 54.306 54.840 0.060 0.000 0.819 86 L CB 1.665 43.761 42.059 0.061 0.000 1.227 86 L HN 0.355 nan 8.230 nan 0.000 0.417 87 L N 2.933 124.122 121.223 -0.056 0.000 2.455 87 L HA 0.340 4.680 4.340 0.000 0.000 0.272 87 L C 1.115 177.923 176.870 -0.104 0.000 1.174 87 L CA 0.277 55.059 54.840 -0.097 0.000 0.869 87 L CB 0.053 42.019 42.059 -0.155 0.000 1.130 87 L HN 0.704 nan 8.230 nan 0.000 0.474 88 G N 0.595 109.334 108.800 -0.101 0.000 2.522 88 G HA2 0.477 4.437 3.960 0.000 0.000 0.304 88 G HA3 0.477 4.437 3.960 0.000 0.000 0.304 88 G C 0.799 175.646 174.900 -0.089 0.000 1.210 88 G CA -0.118 44.928 45.100 -0.090 0.000 0.960 88 G HN 0.999 nan 8.290 nan 0.000 0.497 89 G N -1.480 107.278 108.800 -0.071 0.000 2.179 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 89 G C 0.688 175.548 174.900 -0.067 0.000 0.977 89 G CA 1.399 46.462 45.100 -0.061 0.000 0.641 89 G HN 1.786 nan 8.290 nan 0.000 0.533 90 T N -1.729 112.775 114.554 -0.084 0.000 2.909 90 T HA 0.593 4.943 4.350 0.000 0.000 0.289 90 T C 0.201 174.870 174.700 -0.052 0.000 1.005 90 T CA 0.110 62.155 62.100 -0.091 0.000 1.084 90 T CB 1.866 70.655 68.868 -0.132 0.000 0.975 90 T HN -0.040 nan 8.240 nan 0.000 0.509 91 D N 0.961 121.342 120.400 -0.033 0.000 2.424 91 D HA 0.291 4.931 4.640 0.000 0.000 0.220 91 D C -0.132 176.166 176.300 -0.002 0.000 1.150 91 D CA 0.083 54.076 54.000 -0.012 0.000 0.831 91 D CB 0.731 41.532 40.800 0.001 0.000 0.981 91 D HN 0.460 nan 8.370 nan 0.000 0.500 92 V N 0.808 120.715 119.914 -0.012 0.000 2.812 92 V HA 0.175 4.295 4.120 0.000 0.000 0.280 92 V C -2.798 173.282 176.094 -0.022 0.000 1.324 92 V CA -1.638 60.665 62.300 0.004 0.000 0.933 92 V CB 2.088 33.936 31.823 0.042 0.000 1.091 92 V HN -0.214 nan 8.190 nan 0.000 0.455 93 P HA 0.045 nan 4.420 nan 0.000 0.251 93 P C 0.299 177.567 177.300 -0.053 0.000 1.116 93 P CA 1.342 64.427 63.100 -0.026 0.000 0.776 93 P CB -0.077 31.626 31.700 0.005 0.000 0.701 94 G N 3.171 111.907 108.800 -0.106 0.000 2.417 94 G HA2 0.623 4.583 3.960 0.000 0.000 0.334 94 G HA3 0.623 4.583 3.960 0.000 0.000 0.334 94 G C -1.168 173.683 174.900 -0.083 0.000 1.150 94 G CA -0.608 44.383 45.100 -0.182 0.000 0.923 94 G HN 0.385 nan 8.290 nan 0.000 0.485 95 L N 1.334 122.510 121.223 -0.078 0.000 2.346 95 L HA 0.597 4.937 4.340 0.000 0.000 0.276 95 L C -0.251 176.551 176.870 -0.113 0.000 1.006 95 L CA -0.603 54.256 54.840 0.031 0.000 0.817 95 L CB 2.196 44.369 42.059 0.191 0.000 1.272 95 L HN 0.592 nan 8.230 nan 0.000 0.421 96 T N -0.060 114.522 114.554 0.047 0.000 2.893 96 T HA 0.725 5.075 4.350 0.000 0.000 0.293 96 T C -1.260 173.637 174.700 0.328 0.000 1.027 96 T CA -0.685 61.418 62.100 0.005 0.000 0.988 96 T CB 2.010 70.951 68.868 0.122 0.000 1.043 96 T HN 0.624 nan 8.240 nan 0.000 0.461 97 W N 2.229 123.724 121.300 0.325 0.000 3.464 97 W HA 0.695 5.355 4.660 0.000 0.000 0.292 97 W C -2.702 174.013 176.519 0.327 0.000 1.262 97 W CA -1.639 55.877 57.345 0.284 0.000 1.202 97 W CB 0.298 29.864 29.460 0.176 0.000 1.334 97 W HN 0.898 nan 8.180 nan 0.000 0.561 98 L N 1.405 122.925 121.223 0.496 0.000 2.643 98 L HA 0.790 5.130 4.340 0.000 0.000 0.257 98 L C -1.765 175.237 176.870 0.220 0.000 0.922 98 L CA -1.099 53.924 54.840 0.305 0.000 0.909 98 L CB 1.410 43.432 42.059 -0.061 0.000 1.424 98 L HN 0.687 nan 8.230 nan 0.000 0.422 99 L N 1.763 123.181 121.223 0.324 0.000 2.279 99 L HA 0.684 5.024 4.340 0.000 0.000 0.262 99 L C -0.019 177.019 176.870 0.280 0.000 1.019 99 L CA -1.122 53.913 54.840 0.324 0.000 0.823 99 L CB 2.021 44.354 42.059 0.457 0.000 1.358 99 L HN 0.765 nan 8.230 nan 0.000 0.432 100 R N 0.192 120.773 120.500 0.135 0.000 2.594 100 R HA 0.197 4.537 4.340 0.000 0.000 0.272 100 R C 0.647 176.777 176.300 -0.283 0.000 1.074 100 R CA -0.590 55.498 56.100 -0.020 0.000 1.105 100 R CB 0.722 31.017 30.300 -0.009 0.000 1.008 100 R HN 0.615 nan 8.270 nan 0.000 0.472 101 R N 0.852 121.009 120.500 -0.571 0.000 2.316 101 R HA -0.196 4.144 4.340 0.000 0.000 0.232 101 R C 0.043 175.753 176.300 -0.983 0.000 1.137 101 R CA 2.237 57.526 56.100 -1.352 0.000 1.012 101 R CB -0.038 29.712 30.300 -0.917 0.000 0.859 101 R HN 0.777 nan 8.270 nan 0.000 0.474 102 D N -1.452 118.704 120.400 -0.407 0.000 2.201 102 D HA -0.020 4.621 4.640 0.000 0.000 0.209 102 D C 1.345 177.712 176.300 0.111 0.000 0.961 102 D CA 0.814 54.740 54.000 -0.124 0.000 0.861 102 D CB 0.039 40.815 40.800 -0.041 0.000 0.997 102 D HN -0.023 nan 8.370 nan 0.000 0.486 103 S N 0.314 116.139 115.700 0.209 0.000 2.584 103 S HA -0.075 4.395 4.470 0.000 0.000 0.240 103 S C -0.177 174.742 174.600 0.532 0.000 0.975 103 S CA 0.215 58.723 58.200 0.514 0.000 0.949 103 S CB -0.332 63.151 63.200 0.472 0.000 0.761 103 S HN 0.253 nan 8.310 nan 0.000 0.536 104 W N 1.089 122.410 121.300 0.035 0.000 2.218 104 W HA 0.492 5.152 4.660 0.000 0.000 0.326 104 W C 1.294 177.581 176.519 -0.387 0.000 1.276 104 W CA -0.368 56.912 57.345 -0.108 0.000 1.210 104 W CB -0.563 28.860 29.460 -0.062 0.000 1.143 104 W HN 0.228 nan 8.180 nan 0.000 0.563 105 G N 1.521 110.228 108.800 -0.156 0.000 2.149 105 G HA2 -0.325 3.636 3.960 0.000 0.000 0.235 105 G HA3 -0.325 3.636 3.960 0.000 0.000 0.235 105 G C 0.246 174.816 174.900 -0.550 0.000 1.018 105 G CA 0.461 45.364 45.100 -0.327 0.000 0.728 105 G HN 0.783 nan 8.290 nan 0.000 0.508 106 H N -1.462 117.447 119.070 -0.269 0.000 3.440 106 H HA 0.417 4.974 4.556 0.000 0.000 0.259 106 H C 1.957 176.984 175.328 -0.502 0.000 1.120 106 H CA 0.384 56.117 56.048 -0.525 0.000 1.191 106 H CB 1.100 30.186 29.762 -1.126 0.000 1.537 106 H HN 1.242 nan 8.280 nan 0.000 0.547 107 G N 0.662 109.321 108.800 -0.234 0.000 2.137 107 G HA2 -0.362 3.598 3.960 0.000 0.000 0.237 107 G HA3 -0.362 3.598 3.960 0.000 0.000 0.237 107 G C 0.280 175.166 174.900 -0.024 0.000 1.002 107 G CA 0.551 45.572 45.100 -0.131 0.000 0.702 107 G HN 0.299 nan 8.290 nan 0.000 0.515 108 Y N 0.102 120.417 120.300 0.024 0.000 2.130 108 Y HA 0.191 4.741 4.550 0.000 0.000 0.287 108 Y C 3.155 179.019 175.900 -0.060 0.000 1.124 108 Y CA 1.571 59.675 58.100 0.008 0.000 1.118 108 Y CB -1.287 37.214 38.460 0.068 0.000 0.994 108 Y HN 0.393 nan 8.280 nan 0.000 0.497 109 A N -0.163 122.710 122.820 0.087 0.000 1.892 109 A HA -0.238 4.082 4.320 0.000 0.000 0.218 109 A C 2.317 179.713 177.584 -0.313 0.000 1.188 109 A CA 2.696 54.648 52.037 -0.142 0.000 0.631 109 A CB -1.333 17.524 19.000 -0.238 0.000 0.822 109 A HN 0.491 nan 8.150 nan 0.000 0.447 110 T N -0.637 113.766 114.554 -0.252 0.000 2.674 110 T HA -0.174 4.176 4.350 0.000 0.000 0.265 110 T C 1.868 176.466 174.700 -0.170 0.000 1.039 110 T CA 1.519 63.465 62.100 -0.257 0.000 1.150 110 T CB -0.281 68.481 68.868 -0.176 0.000 0.864 110 T HN 0.693 nan 8.240 nan 0.000 0.427 111 E N 0.882 121.035 120.200 -0.077 0.000 2.106 111 E HA -0.069 4.281 4.350 0.000 0.000 0.192 111 E C 2.397 178.963 176.600 -0.058 0.000 0.984 111 E CA 0.866 57.241 56.400 -0.042 0.000 0.806 111 E CB -0.176 29.539 29.700 0.026 0.000 0.750 111 E HN 0.484 nan 8.360 nan 0.000 0.458 112 A N 1.067 123.857 122.820 -0.051 0.000 1.897 112 A HA -0.014 4.306 4.320 0.000 0.000 0.215 112 A C 2.337 179.885 177.584 -0.060 0.000 1.181 112 A CA 1.524 53.532 52.037 -0.048 0.000 0.620 112 A CB -0.579 18.422 19.000 0.001 0.000 0.821 112 A HN 0.382 nan 8.150 nan 0.000 0.443 113 A N -0.024 122.713 122.820 -0.138 0.000 1.873 113 A HA 0.204 4.525 4.320 0.000 0.000 0.215 113 A C 2.499 180.031 177.584 -0.087 0.000 1.186 113 A CA 1.942 53.890 52.037 -0.148 0.000 0.616 113 A CB -1.056 17.592 19.000 -0.587 0.000 0.823 113 A HN 1.052 nan 8.150 nan 0.000 0.442 114 A N -0.145 122.601 122.820 -0.123 0.000 1.978 114 A HA 0.133 4.453 4.320 0.000 0.000 0.220 114 A C 2.449 180.004 177.584 -0.048 0.000 1.170 114 A CA 2.121 54.114 52.037 -0.074 0.000 0.636 114 A CB -0.897 18.056 19.000 -0.079 0.000 0.810 114 A HN 0.997 nan 8.150 nan 0.000 0.448 115 A N -0.621 122.158 122.820 -0.068 0.000 1.855 115 A HA 0.012 4.332 4.320 0.000 0.000 0.215 115 A C 2.223 179.757 177.584 -0.084 0.000 1.191 115 A CA 1.700 53.682 52.037 -0.091 0.000 0.613 115 A CB -1.034 17.881 19.000 -0.141 0.000 0.829 115 A HN 0.385 nan 8.150 nan 0.000 0.442 116 V N -0.206 119.665 119.914 -0.071 0.000 2.332 116 V HA -0.250 3.870 4.120 0.000 0.000 0.248 116 V C 2.606 178.743 176.094 0.072 0.000 1.055 116 V CA 2.057 64.356 62.300 -0.002 0.000 1.038 116 V CB -0.746 31.190 31.823 0.188 0.000 0.651 116 V HN 0.377 nan 8.190 nan 0.000 0.450 117 V N 0.678 120.631 119.914 0.065 0.000 2.237 117 V HA -0.201 3.919 4.120 0.000 0.000 0.245 117 V C 2.683 178.800 176.094 0.038 0.000 1.046 117 V CA 2.314 64.651 62.300 0.061 0.000 1.007 117 V CB -1.605 30.250 31.823 0.053 0.000 0.638 117 V HN 0.595 nan 8.190 nan 0.000 0.445 118 G N -0.527 108.290 108.800 0.028 0.000 2.529 118 G HA2 -0.421 3.539 3.960 0.000 0.000 0.219 118 G HA3 -0.421 3.539 3.960 0.000 0.000 0.219 118 G C 1.471 176.414 174.900 0.071 0.000 1.177 118 G CA 1.758 46.877 45.100 0.032 0.000 0.773 118 G HN 0.671 nan 8.290 nan 0.000 0.573 119 H N 1.615 120.660 119.070 -0.041 0.000 2.267 119 H HA 0.030 4.586 4.556 0.000 0.000 0.297 119 H C 2.728 178.072 175.328 0.027 0.000 1.080 119 H CA 2.345 58.374 56.048 -0.031 0.000 1.278 119 H CB -0.932 28.769 29.762 -0.102 0.000 1.365 119 H HN 0.288 nan 8.280 nan 0.000 0.489 120 A N 0.987 123.665 122.820 -0.236 0.000 1.927 120 A HA -0.174 4.146 4.320 0.000 0.000 0.220 120 A C 2.464 179.989 177.584 -0.098 0.000 1.185 120 A CA 1.958 53.853 52.037 -0.236 0.000 0.639 120 A CB -0.829 18.128 19.000 -0.071 0.000 0.820 120 A HN 0.445 nan 8.150 nan 0.000 0.451 121 L N -0.466 120.741 121.223 -0.027 0.000 2.156 121 L HA -0.053 4.287 4.340 0.000 0.000 0.208 121 L C 2.264 179.140 176.870 0.011 0.000 1.095 121 L CA 1.462 56.302 54.840 0.000 0.000 0.770 121 L CB -1.197 40.872 42.059 0.015 0.000 0.914 121 L HN 0.561 nan 8.230 nan 0.000 0.439 122 E N 0.017 120.235 120.200 0.029 0.000 3.015 122 E HA -0.025 4.325 4.350 0.000 0.000 0.334 122 E C 1.410 178.053 176.600 0.071 0.000 0.651 122 E CA 0.421 56.852 56.400 0.050 0.000 1.585 122 E CB -0.708 29.030 29.700 0.063 0.000 2.009 122 E HN 0.212 nan 8.360 nan 0.000 0.525 123 D N 1.339 121.821 120.400 0.137 0.000 2.228 123 D HA -0.114 4.526 4.640 0.000 0.000 0.203 123 D C 1.763 178.169 176.300 0.177 0.000 0.988 123 D CA 1.412 55.516 54.000 0.173 0.000 0.864 123 D CB -0.562 40.372 40.800 0.225 0.000 0.928 123 D HN 0.453 nan 8.370 nan 0.000 0.469 124 G N -0.316 108.520 108.800 0.061 0.000 2.572 124 G HA2 0.179 4.139 3.960 0.000 0.000 0.216 124 G HA3 0.179 4.139 3.960 0.000 0.000 0.216 124 G C 1.260 176.148 174.900 -0.020 0.000 1.133 124 G CA 0.192 45.242 45.100 -0.085 0.000 0.791 124 G HN 0.537 nan 8.290 nan 0.000 0.538 125 G N -0.369 108.433 108.800 0.002 0.000 2.272 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 125 G C 0.099 174.999 174.900 -0.001 0.000 1.067 125 G CA 0.298 45.404 45.100 0.010 0.000 0.902 125 G HN 0.491 nan 8.290 nan 0.000 0.500 126 L N -0.875 120.342 121.223 -0.010 0.000 2.331 126 L HA 0.485 4.825 4.340 0.000 0.000 0.275 126 L C 0.829 177.702 176.870 0.005 0.000 1.022 126 L CA -0.924 53.913 54.840 -0.005 0.000 0.812 126 L CB 1.435 43.486 42.059 -0.013 0.000 1.257 126 L HN -0.023 nan 8.230 nan 0.000 0.435 127 D N 0.818 121.224 120.400 0.010 0.000 2.349 127 D HA 0.068 4.708 4.640 0.000 0.000 0.215 127 D C -0.199 176.113 176.300 0.020 0.000 1.016 127 D CA 0.439 54.448 54.000 0.015 0.000 0.870 127 D CB 0.434 41.243 40.800 0.015 0.000 0.917 127 D HN 0.492 nan 8.370 nan 0.000 0.524 128 R N -2.324 118.189 120.500 0.023 0.000 3.176 128 R HA 0.409 4.749 4.340 0.000 0.000 0.284 128 R C -1.383 174.941 176.300 0.039 0.000 0.985 128 R CA -0.969 55.150 56.100 0.033 0.000 0.853 128 R CB 0.594 30.917 30.300 0.039 0.000 1.309 128 R HN -0.182 nan 8.270 nan 0.000 0.528 129 V N -2.465 117.482 119.914 0.054 0.000 2.960 129 V HA 0.805 4.925 4.120 0.000 0.000 0.315 129 V C -0.446 175.704 176.094 0.093 0.000 1.087 129 V CA -0.820 61.519 62.300 0.066 0.000 0.982 129 V CB 2.108 33.978 31.823 0.078 0.000 1.039 129 V HN 0.859 nan 8.190 nan 0.000 0.437 130 E N 0.502 120.761 120.200 0.098 0.000 2.343 130 E HA 0.822 5.172 4.350 0.000 0.000 0.270 130 E C -1.087 175.597 176.600 0.141 0.000 0.895 130 E CA -0.928 55.567 56.400 0.159 0.000 0.767 130 E CB 2.363 32.203 29.700 0.233 0.000 1.248 130 E HN 1.222 nan 8.360 nan 0.000 0.440 131 A N 2.445 125.400 122.820 0.225 0.000 2.385 131 A HA 0.446 4.766 4.320 0.000 0.000 0.290 131 A C -1.886 175.884 177.584 0.310 0.000 1.094 131 A CA -0.653 51.466 52.037 0.137 0.000 0.729 131 A CB 0.517 19.588 19.000 0.119 0.000 1.194 131 A HN 0.452 nan 8.150 nan 0.000 0.442 132 W N 3.014 124.247 121.300 -0.111 0.000 2.308 132 W HA 0.619 5.279 4.660 0.000 0.000 0.311 132 W C -0.438 176.019 176.519 -0.103 0.000 1.088 132 W CA -1.003 56.298 57.345 -0.073 0.000 1.309 132 W CB 0.381 29.815 29.460 -0.043 0.000 1.229 132 W HN 0.395 nan 8.180 nan 0.000 0.427 133 I N 1.888 122.528 120.570 0.116 0.000 2.498 133 I HA 0.191 4.361 4.170 0.000 0.000 0.290 133 I C 0.378 176.544 176.117 0.081 0.000 1.032 133 I CA -1.331 59.996 61.300 0.046 0.000 1.073 133 I CB 2.005 39.998 38.000 -0.013 0.000 1.251 133 I HN 0.243 nan 8.210 nan 0.000 0.426 134 E N 3.332 123.616 120.200 0.141 0.000 2.459 134 E HA 0.042 4.392 4.350 0.000 0.000 0.264 134 E C 1.074 177.755 176.600 0.134 0.000 1.055 134 E CA 0.566 57.085 56.400 0.198 0.000 0.957 134 E CB 1.079 30.970 29.700 0.319 0.000 0.952 134 E HN 0.729 nan 8.360 nan 0.000 0.448 135 A N 3.329 126.226 122.820 0.128 0.000 1.972 135 A HA -0.111 4.209 4.320 0.000 0.000 0.219 135 A C 1.904 179.547 177.584 0.099 0.000 1.169 135 A CA 1.746 53.829 52.037 0.077 0.000 0.635 135 A CB -0.683 18.353 19.000 0.060 0.000 0.810 135 A HN 0.749 nan 8.150 nan 0.000 0.446 136 G N -0.899 108.032 108.800 0.218 0.000 2.551 136 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 136 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 136 G C 0.771 175.737 174.900 0.111 0.000 1.137 136 G CA 0.141 45.412 45.100 0.285 0.000 0.798 136 G HN 0.420 nan 8.290 nan 0.000 0.536 137 N N 0.896 119.479 118.700 -0.194 0.000 2.670 137 N HA 0.101 4.841 4.740 0.000 0.000 0.296 137 N C 1.473 176.737 175.510 -0.410 0.000 1.216 137 N CA -0.163 52.376 53.050 -0.851 0.000 1.123 137 N CB 0.387 38.395 38.487 -0.799 0.000 1.459 137 N HN -0.018 nan 8.380 nan 0.000 0.509 138 R N 1.011 121.337 120.500 -0.289 0.000 2.092 138 R HA 0.073 4.413 4.340 0.000 0.000 0.231 138 R C 1.836 178.012 176.300 -0.207 0.000 1.119 138 R CA 1.080 57.075 56.100 -0.174 0.000 0.970 138 R CB -0.074 30.165 30.300 -0.103 0.000 0.864 138 R HN 0.412 nan 8.270 nan 0.000 0.440 139 R N -0.757 119.557 120.500 -0.310 0.000 2.105 139 R HA -0.064 4.276 4.340 0.000 0.000 0.239 139 R C 2.285 178.438 176.300 -0.245 0.000 1.135 139 R CA 1.659 57.558 56.100 -0.334 0.000 0.967 139 R CB -0.272 29.701 30.300 -0.545 0.000 0.861 139 R HN 0.133 nan 8.270 nan 0.000 0.442 140 S N 0.557 116.123 115.700 -0.222 0.000 2.362 140 S HA 0.028 4.498 4.470 0.000 0.000 0.221 140 S C 1.869 176.539 174.600 0.116 0.000 1.032 140 S CA 0.683 58.903 58.200 0.034 0.000 0.973 140 S CB -0.022 63.150 63.200 -0.047 0.000 0.849 140 S HN 0.177 nan 8.310 nan 0.000 0.465 141 L N 1.210 122.432 121.223 -0.001 0.000 2.187 141 L HA -0.113 4.227 4.340 0.000 0.000 0.213 141 L C 2.675 179.552 176.870 0.013 0.000 1.100 141 L CA 1.048 55.903 54.840 0.026 0.000 0.765 141 L CB -0.659 41.385 42.059 -0.026 0.000 0.904 141 L HN 0.320 nan 8.230 nan 0.000 0.437 142 A N 0.032 122.830 122.820 -0.036 0.000 1.855 142 A HA -0.123 4.197 4.320 0.000 0.000 0.215 142 A C 2.367 179.911 177.584 -0.067 0.000 1.191 142 A CA 1.667 53.665 52.037 -0.064 0.000 0.613 142 A CB -0.802 18.135 19.000 -0.105 0.000 0.829 142 A HN 0.145 nan 8.150 nan 0.000 0.442 143 V N 0.107 119.975 119.914 -0.077 0.000 2.255 143 V HA -0.300 3.820 4.120 0.000 0.000 0.247 143 V C 3.088 179.095 176.094 -0.144 0.000 1.051 143 V CA 2.153 64.340 62.300 -0.188 0.000 1.018 143 V CB -1.397 30.212 31.823 -0.357 0.000 0.641 143 V HN 0.623 nan 8.190 nan 0.000 0.445 144 A N -0.114 122.751 122.820 0.075 0.000 1.908 144 A HA -0.174 4.146 4.320 0.000 0.000 0.218 144 A C 2.396 180.018 177.584 0.063 0.000 1.181 144 A CA 2.380 54.522 52.037 0.174 0.000 0.627 144 A CB -0.794 18.401 19.000 0.324 0.000 0.818 144 A HN 0.617 nan 8.150 nan 0.000 0.445 145 A N -0.729 122.107 122.820 0.025 0.000 1.898 145 A HA -0.098 4.222 4.320 0.000 0.000 0.216 145 A C 2.247 179.818 177.584 -0.021 0.000 1.181 145 A CA 1.358 53.396 52.037 0.002 0.000 0.620 145 A CB -0.427 18.566 19.000 -0.012 0.000 0.819 145 A HN 0.518 nan 8.150 nan 0.000 0.442 146 R N -0.594 119.878 120.500 -0.047 0.000 2.096 146 R HA -0.082 4.258 4.340 0.000 0.000 0.235 146 R C 1.782 178.047 176.300 -0.058 0.000 1.127 146 R CA 1.489 57.553 56.100 -0.061 0.000 0.968 146 R CB -0.383 29.863 30.300 -0.090 0.000 0.861 146 R HN 0.384 nan 8.270 nan 0.000 0.440 147 V N -0.318 119.555 119.914 -0.068 0.000 3.141 147 V HA -0.008 4.112 4.120 0.000 0.000 0.265 147 V C 1.297 177.383 176.094 -0.014 0.000 1.126 147 V CA 1.392 63.658 62.300 -0.058 0.000 1.141 147 V CB -0.066 31.705 31.823 -0.086 0.000 0.743 147 V HN 0.731 nan 8.190 nan 0.000 0.492 148 G N 0.044 108.842 108.800 -0.003 0.000 2.134 148 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 148 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 148 G C -0.088 174.829 174.900 0.029 0.000 0.993 148 G CA -0.213 44.893 45.100 0.010 0.000 0.669 148 G HN 0.419 nan 8.290 nan 0.000 0.519 149 L N 1.991 123.242 121.223 0.047 0.000 2.275 149 L HA 0.644 4.984 4.340 0.000 0.000 0.288 149 L C 0.950 177.851 176.870 0.051 0.000 1.046 149 L CA -0.119 54.763 54.840 0.070 0.000 0.805 149 L CB 1.421 43.554 42.059 0.124 0.000 1.193 149 L HN 0.368 nan 8.230 nan 0.000 0.426 150 T N -1.364 113.215 114.554 0.041 0.000 2.942 150 T HA 0.309 4.659 4.350 0.000 0.000 0.289 150 T C -0.356 174.356 174.700 0.020 0.000 1.044 150 T CA -0.937 61.176 62.100 0.023 0.000 1.023 150 T CB 2.063 70.938 68.868 0.012 0.000 1.123 150 T HN 0.569 nan 8.240 nan 0.000 0.512 151 E N 0.354 120.554 120.200 0.001 0.000 2.351 151 E HA 0.079 4.429 4.350 0.000 0.000 0.266 151 E C 0.418 177.010 176.600 -0.013 0.000 1.031 151 E CA -0.625 55.767 56.400 -0.013 0.000 0.911 151 E CB 0.398 30.078 29.700 -0.034 0.000 0.986 151 E HN 0.430 nan 8.360 nan 0.000 0.446 152 R N 2.930 123.421 120.500 -0.015 0.000 2.279 152 R HA 0.379 4.719 4.340 0.000 0.000 0.195 152 R C 0.030 176.309 176.300 -0.035 0.000 0.905 152 R CA 0.652 56.744 56.100 -0.013 0.000 1.044 152 R CB 0.388 30.692 30.300 0.007 0.000 1.056 152 R HN 0.521 nan 8.270 nan 0.000 0.535 153 A N -0.161 122.621 122.820 -0.063 0.000 2.696 153 A HA 0.686 5.006 4.320 0.000 0.000 0.296 153 A C -1.448 176.062 177.584 -0.123 0.000 1.043 153 A CA -0.634 51.352 52.037 -0.085 0.000 0.574 153 A CB 0.906 19.851 19.000 -0.091 0.000 1.509 153 A HN 0.041 nan 8.150 nan 0.000 0.670 154 R N -1.416 118.998 120.500 -0.144 0.000 2.663 154 R HA 0.632 4.972 4.340 0.000 0.000 0.267 154 R C -2.233 173.951 176.300 -0.192 0.000 1.038 154 R CA -0.555 55.445 56.100 -0.168 0.000 0.886 154 R CB 2.070 32.305 30.300 -0.109 0.000 1.249 154 R HN 1.267 nan 8.270 nan 0.000 0.463 155 L N -0.663 120.421 121.223 -0.232 0.000 2.505 155 L HA 0.846 5.186 4.340 0.000 0.000 0.259 155 L C -0.953 175.800 176.870 -0.195 0.000 0.952 155 L CA -0.936 53.772 54.840 -0.219 0.000 0.840 155 L CB 1.830 43.694 42.059 -0.324 0.000 1.358 155 L HN 0.609 nan 8.230 nan 0.000 0.409 156 A N 1.623 124.353 122.820 -0.150 0.000 2.363 156 A HA 0.779 5.099 4.320 0.000 0.000 0.270 156 A C -0.251 177.197 177.584 -0.226 0.000 1.121 156 A CA -0.130 51.801 52.037 -0.176 0.000 0.800 156 A CB 0.805 19.734 19.000 -0.117 0.000 1.052 156 A HN 0.841 nan 8.150 nan 0.000 0.493 157 Q N -0.582 118.954 119.800 -0.441 0.000 2.587 157 Q HA 0.547 4.887 4.340 0.000 0.000 0.293 157 Q C -1.734 173.899 176.000 -0.612 0.000 1.083 157 Q CA -0.748 54.761 55.803 -0.489 0.000 0.792 157 Q CB 2.287 30.724 28.738 -0.500 0.000 1.484 157 Q HN 0.911 nan 8.270 nan 0.000 0.446 158 H N 0.227 119.047 119.070 -0.416 0.000 3.224 158 H HA 0.331 4.887 4.556 0.000 0.000 0.331 158 H C -1.997 173.352 175.328 0.034 0.000 1.002 158 H CA -0.357 55.565 56.048 -0.211 0.000 1.473 158 H CB 0.285 29.988 29.762 -0.099 0.000 1.830 158 H HN 0.391 nan 8.280 nan 0.000 0.485 159 Y N 6.555 126.661 120.300 -0.324 0.000 2.336 159 Y HA 0.207 4.757 4.550 0.000 0.000 0.335 159 Y C -1.464 174.007 175.900 -0.716 0.000 1.046 159 Y CA -2.819 55.053 58.100 -0.379 0.000 1.198 159 Y CB 0.614 38.899 38.460 -0.293 0.000 1.182 159 Y HN 0.552 nan 8.280 nan 0.000 0.502 160 P HA -0.272 nan 4.420 nan 0.000 0.216 160 P C 0.985 178.261 177.300 -0.041 0.000 1.157 160 P CA 2.420 65.454 63.100 -0.110 0.000 0.880 160 P CB -0.067 31.664 31.700 0.052 0.000 0.791 161 H N -2.399 116.680 119.070 0.015 0.000 2.561 161 H HA 0.126 4.682 4.556 0.000 0.000 0.278 161 H C 0.775 176.131 175.328 0.048 0.000 1.014 161 H CA 0.115 56.182 56.048 0.031 0.000 1.211 161 H CB -0.458 29.315 29.762 0.018 0.000 1.365 161 H HN -0.096 nan 8.280 nan 0.000 0.594 162 R N 1.267 121.506 120.500 -0.435 0.000 2.349 162 R HA 0.131 4.471 4.340 0.000 0.000 0.299 162 R C -1.785 174.534 176.300 0.031 0.000 1.027 162 R CA -2.065 53.893 56.100 -0.236 0.000 0.958 162 R CB 0.800 30.939 30.300 -0.268 0.000 1.047 162 R HN 0.245 nan 8.270 nan 0.000 0.468 163 P HA -0.061 nan 4.420 nan 0.000 0.218 163 P C 0.290 177.660 177.300 0.117 0.000 1.149 163 P CA 0.948 64.097 63.100 0.081 0.000 0.817 163 P CB 0.398 32.123 31.700 0.042 0.000 0.785 164 G N -1.991 106.895 108.800 0.143 0.000 2.727 164 G HA2 0.506 4.466 3.960 0.000 0.000 0.289 164 G HA3 0.506 4.466 3.960 0.000 0.000 0.289 164 G C -3.135 171.922 174.900 0.260 0.000 1.418 164 G CA -1.333 43.838 45.100 0.117 0.000 0.818 164 G HN -0.264 nan 8.290 nan 0.000 0.486 165 P HA 0.250 nan 4.420 nan 0.000 0.288 165 P C -0.924 176.425 177.300 0.082 0.000 1.291 165 P CA 0.137 63.289 63.100 0.088 0.000 0.766 165 P CB 0.653 32.308 31.700 -0.075 0.000 1.242 166 H N -4.347 114.673 119.070 -0.083 0.000 2.950 166 H HA 0.397 4.953 4.556 0.000 0.000 0.307 166 H C -1.364 173.919 175.328 -0.074 0.000 1.403 166 H CA -0.754 55.246 56.048 -0.080 0.000 1.145 166 H CB 0.640 30.331 29.762 -0.118 0.000 1.844 166 H HN 0.326 nan 8.280 nan 0.000 0.515 167 E N 1.482 121.711 120.200 0.049 0.000 2.146 167 E HA 0.269 4.619 4.350 0.000 0.000 0.282 167 E C -0.303 176.318 176.600 0.036 0.000 0.989 167 E CA -0.854 55.539 56.400 -0.012 0.000 0.799 167 E CB 0.940 30.645 29.700 0.008 0.000 1.088 167 E HN 0.238 nan 8.360 nan 0.000 0.397 168 M N 2.678 122.253 119.600 -0.041 0.000 2.367 168 M HA 0.315 4.795 4.480 0.000 0.000 0.339 168 M C -0.540 175.699 176.300 -0.102 0.000 1.177 168 M CA -0.951 54.340 55.300 -0.016 0.000 1.068 168 M CB 1.498 34.070 32.600 -0.046 0.000 1.602 168 M HN 0.171 nan 8.290 nan 0.000 0.457 169 V N 3.456 123.332 119.914 -0.064 0.000 2.370 169 V HA 0.331 4.451 4.120 0.000 0.000 0.283 169 V C -0.030 175.994 176.094 -0.117 0.000 1.023 169 V CA -0.863 61.384 62.300 -0.089 0.000 0.857 169 V CB 1.397 33.197 31.823 -0.038 0.000 0.985 169 V HN 0.588 nan 8.190 nan 0.000 0.443 170 V N 7.237 127.029 119.914 -0.203 0.000 2.339 170 V HA 0.345 4.465 4.120 0.000 0.000 0.261 170 V C -0.096 175.985 176.094 -0.021 0.000 1.058 170 V CA -0.144 62.037 62.300 -0.198 0.000 0.897 170 V CB 0.541 32.154 31.823 -0.349 0.000 1.052 170 V HN 0.617 nan 8.190 nan 0.000 0.480 171 L N 4.460 125.728 121.223 0.075 0.000 2.331 171 L HA 0.974 5.314 4.340 0.000 0.000 0.275 171 L C 0.632 177.575 176.870 0.121 0.000 1.022 171 L CA 0.121 55.011 54.840 0.083 0.000 0.812 171 L CB 1.726 43.841 42.059 0.093 0.000 1.257 171 L HN 0.661 nan 8.230 nan 0.000 0.435 172 G N 0.855 109.711 108.800 0.092 0.000 2.692 172 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 172 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 172 G C -2.003 172.941 174.900 0.072 0.000 1.423 172 G CA -0.600 44.558 45.100 0.096 0.000 0.843 172 G HN 0.477 nan 8.290 nan 0.000 0.486 173 K N -0.056 120.386 120.400 0.069 0.000 2.482 173 K HA 0.721 5.041 4.320 0.000 0.000 0.251 173 K C -0.412 176.215 176.600 0.044 0.000 0.936 173 K CA -0.604 55.714 56.287 0.051 0.000 0.791 173 K CB 2.023 34.554 32.500 0.052 0.000 1.213 173 K HN 0.823 nan 8.250 nan 0.000 0.428 174 A N 3.080 125.920 122.820 0.034 0.000 2.281 174 A HA 0.415 4.735 4.320 0.000 0.000 0.329 174 A C 0.775 178.373 177.584 0.024 0.000 1.122 174 A CA -0.628 51.426 52.037 0.029 0.000 0.850 174 A CB 1.317 20.332 19.000 0.025 0.000 1.207 174 A HN 1.031 nan 8.150 nan 0.000 0.495 175 R N -0.021 120.491 120.500 0.021 0.000 2.094 175 R HA -0.023 4.317 4.340 0.000 0.000 0.239 175 R C 0.468 176.777 176.300 0.016 0.000 1.137 175 R CA 1.980 58.091 56.100 0.018 0.000 0.943 175 R CB -0.103 30.207 30.300 0.016 0.000 0.850 175 R HN 0.892 nan 8.270 nan 0.000 0.433 176 A N 0.598 123.428 122.820 0.015 0.000 2.408 176 A HA 0.333 4.653 4.320 0.000 0.000 0.295 176 A C -1.294 176.298 177.584 0.014 0.000 1.040 176 A CA -0.933 51.112 52.037 0.013 0.000 0.707 176 A CB 1.285 20.291 19.000 0.011 0.000 1.235 176 A HN 0.132 nan 8.150 nan 0.000 0.418 177 E N 1.498 121.706 120.200 0.013 0.000 2.404 177 E HA 0.192 4.542 4.350 0.000 0.000 0.261 177 E C -0.306 176.300 176.600 0.011 0.000 1.074 177 E CA -0.023 56.385 56.400 0.013 0.000 0.917 177 E CB 0.612 30.319 29.700 0.013 0.000 0.965 177 E HN 0.702 nan 8.360 nan 0.000 0.433 178 E N 2.558 122.765 120.200 0.012 0.000 2.257 178 E HA 0.090 4.440 4.350 0.000 0.000 0.278 178 E C -1.740 174.865 176.600 0.009 0.000 1.049 178 E CA -1.322 55.084 56.400 0.010 0.000 0.876 178 E CB 0.149 29.855 29.700 0.011 0.000 1.035 178 E HN 0.168 nan 8.360 nan 0.000 0.419 179 P HA -0.132 nan 4.420 nan 0.000 0.219 179 P C -0.378 176.925 177.300 0.006 0.000 1.146 179 P CA 1.135 64.238 63.100 0.006 0.000 0.808 179 P CB 0.270 31.973 31.700 0.006 0.000 0.779 180 L N -2.131 119.096 121.223 0.007 0.000 2.342 180 L HA 0.668 5.008 4.340 0.000 0.000 0.271 180 L C -0.012 176.862 176.870 0.007 0.000 1.008 180 L CA -0.451 54.393 54.840 0.007 0.000 0.818 180 L CB 2.273 44.336 42.059 0.006 0.000 1.296 180 L HN -0.302 nan 8.230 nan 0.000 0.427 181 T N -0.048 114.511 114.554 0.008 0.000 3.225 181 T HA 0.202 4.552 4.350 0.000 0.000 0.356 181 T C -0.943 173.762 174.700 0.008 0.000 1.460 181 T CA -0.486 61.619 62.100 0.008 0.000 1.126 181 T CB 1.518 70.391 68.868 0.008 0.000 1.321 181 T HN 0.728 nan 8.240 nan 0.000 0.478 182 T N 4.654 119.214 114.554 0.009 0.000 2.749 182 T HA 0.416 4.766 4.350 0.000 0.000 0.295 182 T C 1.651 176.357 174.700 0.009 0.000 0.936 182 T CA -0.679 61.427 62.100 0.010 0.000 1.060 182 T CB 0.065 68.939 68.868 0.011 0.000 0.904 182 T HN 0.542 nan 8.240 nan 0.000 0.500 183 L N 3.105 124.335 121.223 0.010 0.000 2.156 183 L HA 0.354 4.694 4.340 0.000 0.000 0.208 183 L C 1.403 178.279 176.870 0.010 0.000 1.095 183 L CA 0.619 55.464 54.840 0.009 0.000 0.770 183 L CB -0.633 41.432 42.059 0.011 0.000 0.914 183 L HN 0.896 nan 8.230 nan 0.000 0.439 184 A N -1.093 121.736 122.820 0.015 0.000 2.566 184 A HA 0.627 4.947 4.320 0.000 0.000 0.290 184 A C -1.570 176.027 177.584 0.023 0.000 1.071 184 A CA -0.436 51.611 52.037 0.017 0.000 0.658 184 A CB 1.413 20.424 19.000 0.019 0.000 1.285 184 A HN -0.241 nan 8.150 nan 0.000 0.427 185 V N 1.320 121.249 119.914 0.025 0.000 2.525 185 V HA 0.463 4.583 4.120 0.000 0.000 0.299 185 V C -0.790 175.329 176.094 0.042 0.000 1.034 185 V CA -0.129 62.190 62.300 0.032 0.000 0.863 185 V CB 1.415 33.253 31.823 0.026 0.000 0.999 185 V HN 0.646 nan 8.190 nan 0.000 0.423 186 I N 3.875 124.477 120.570 0.053 0.000 2.359 186 I HA 0.325 4.495 4.170 0.000 0.000 0.284 186 I C 0.461 176.623 176.117 0.075 0.000 1.018 186 I CA -0.127 61.212 61.300 0.066 0.000 1.173 186 I CB 1.711 39.753 38.000 0.070 0.000 1.326 186 I HN 0.625 nan 8.210 nan 0.000 0.462 187 T N 4.708 119.311 114.554 0.081 0.000 2.909 187 T HA 0.228 4.578 4.350 0.000 0.000 0.289 187 T C -0.210 174.517 174.700 0.045 0.000 1.005 187 T CA -0.293 61.837 62.100 0.049 0.000 1.084 187 T CB 1.284 70.159 68.868 0.013 0.000 0.975 187 T HN 0.621 nan 8.240 nan 0.000 0.509 188 E N 3.257 123.464 120.200 0.012 0.000 2.174 188 E HA 0.389 4.739 4.350 0.000 0.000 0.282 188 E C -0.796 175.738 176.600 -0.111 0.000 0.992 188 E CA -0.547 55.849 56.400 -0.007 0.000 0.803 188 E CB 0.791 30.531 29.700 0.067 0.000 1.090 188 E HN 0.591 nan 8.360 nan 0.000 0.396 189 L N 7.024 128.142 121.223 -0.176 0.000 2.277 189 L HA 0.347 4.687 4.340 0.000 0.000 0.284 189 L C -2.091 174.685 176.870 -0.156 0.000 1.028 189 L CA -2.241 52.390 54.840 -0.348 0.000 0.835 189 L CB 1.156 42.905 42.059 -0.517 0.000 1.215 189 L HN 0.341 nan 8.230 nan 0.000 0.425 190 P HA -0.001 nan 4.420 nan 0.000 0.263 190 P C -0.296 177.100 177.300 0.161 0.000 1.247 190 P CA 0.336 63.482 63.100 0.077 0.000 0.876 190 P CB 1.023 32.782 31.700 0.098 0.000 0.928 191 V N 5.469 125.437 119.914 0.091 0.000 2.630 191 V HA 0.241 4.361 4.120 0.000 0.000 0.305 191 V C 1.895 178.019 176.094 0.050 0.000 1.046 191 V CA -0.649 61.702 62.300 0.084 0.000 0.934 191 V CB 1.965 33.816 31.823 0.047 0.000 1.003 191 V HN 0.418 nan 8.190 nan 0.000 0.451 192 R N 1.870 122.389 120.500 0.033 0.000 2.066 192 R HA -0.028 4.312 4.340 0.000 0.000 0.232 192 R C 0.052 176.364 176.300 0.019 0.000 1.131 192 R CA 1.361 57.473 56.100 0.020 0.000 0.955 192 R CB 0.108 30.411 30.300 0.004 0.000 0.851 192 R HN 0.732 nan 8.270 nan 0.000 0.432 193 D N 0.076 120.485 120.400 0.015 0.000 2.404 193 D HA 0.123 4.763 4.640 0.000 0.000 0.267 193 D C 1.005 177.311 176.300 0.010 0.000 1.194 193 D CA -0.190 53.818 54.000 0.013 0.000 0.910 193 D CB 1.093 41.897 40.800 0.007 0.000 1.090 193 D HN -0.263 nan 8.370 nan 0.000 0.511 194 V N 2.900 122.821 119.914 0.011 0.000 2.233 194 V HA -0.350 3.770 4.120 0.000 0.000 0.252 194 V C 2.615 178.704 176.094 -0.009 0.000 1.063 194 V CA 2.429 64.727 62.300 -0.004 0.000 1.032 194 V CB -0.989 30.831 31.823 -0.005 0.000 0.645 194 V HN 0.656 nan 8.190 nan 0.000 0.446 195 A N -0.190 122.629 122.820 -0.002 0.000 1.940 195 A HA -0.290 4.030 4.320 0.000 0.000 0.221 195 A C 2.351 179.931 177.584 -0.006 0.000 1.190 195 A CA 3.091 55.125 52.037 -0.004 0.000 0.647 195 A CB -0.874 18.128 19.000 0.003 0.000 0.821 195 A HN 0.730 nan 8.150 nan 0.000 0.457 196 A N -2.021 120.798 122.820 -0.002 0.000 1.903 196 A HA 0.060 4.380 4.320 0.000 0.000 0.213 196 A C 2.258 179.841 177.584 -0.001 0.000 1.185 196 A CA 1.923 53.959 52.037 -0.002 0.000 0.628 196 A CB -1.122 17.878 19.000 -0.001 0.000 0.830 196 A HN 0.414 nan 8.150 nan 0.000 0.446 197 T N 0.882 115.438 114.554 0.003 0.000 2.737 197 T HA -0.156 4.194 4.350 0.000 0.000 0.269 197 T C 1.764 176.475 174.700 0.018 0.000 1.040 197 T CA 1.675 63.783 62.100 0.012 0.000 1.142 197 T CB -0.453 68.425 68.868 0.016 0.000 0.861 197 T HN 0.346 nan 8.240 nan 0.000 0.456 198 L N 0.151 121.374 121.223 -0.000 0.000 2.017 198 L HA -0.087 4.253 4.340 0.000 0.000 0.208 198 L C 2.850 179.712 176.870 -0.014 0.000 1.073 198 L CA 1.170 56.001 54.840 -0.016 0.000 0.745 198 L CB -0.339 41.694 42.059 -0.043 0.000 0.894 198 L HN -0.009 nan 8.230 nan 0.000 0.432 199 R N -0.218 120.275 120.500 -0.012 0.000 2.096 199 R HA -0.091 4.249 4.340 0.000 0.000 0.235 199 R C 2.105 178.401 176.300 -0.007 0.000 1.127 199 R CA 1.130 57.223 56.100 -0.013 0.000 0.968 199 R CB -0.956 29.337 30.300 -0.011 0.000 0.861 199 R HN 0.316 nan 8.270 nan 0.000 0.440 200 L N -0.149 121.075 121.223 0.002 0.000 1.961 200 L HA -0.169 4.171 4.340 0.000 0.000 0.210 200 L C 1.912 178.792 176.870 0.016 0.000 1.072 200 L CA 1.491 56.336 54.840 0.007 0.000 0.749 200 L CB -0.371 41.694 42.059 0.010 0.000 0.889 200 L HN -0.007 nan 8.230 nan 0.000 0.432 201 V N -0.006 119.929 119.914 0.036 0.000 2.392 201 V HA -0.296 3.824 4.120 0.000 0.000 0.249 201 V C 2.287 178.393 176.094 0.020 0.000 1.059 201 V CA 1.786 64.123 62.300 0.060 0.000 1.051 201 V CB -0.615 31.293 31.823 0.141 0.000 0.658 201 V HN 0.488 nan 8.190 nan 0.000 0.455 202 E N -0.221 119.976 120.200 -0.006 0.000 2.265 202 E HA -0.161 4.189 4.350 0.000 0.000 0.196 202 E C 2.061 178.648 176.600 -0.022 0.000 0.996 202 E CA 1.232 57.615 56.400 -0.029 0.000 0.832 202 E CB -0.114 29.564 29.700 -0.037 0.000 0.756 202 E HN 0.658 nan 8.360 nan 0.000 0.491 203 A N 0.203 123.017 122.820 -0.010 0.000 2.070 203 A HA 0.370 4.690 4.320 0.000 0.000 0.202 203 A C 2.066 179.649 177.584 -0.002 0.000 1.277 203 A CA 0.575 52.605 52.037 -0.011 0.000 0.872 203 A CB 0.192 19.184 19.000 -0.013 0.000 0.933 203 A HN 0.207 nan 8.150 nan 0.000 0.475 204 A N -0.577 122.249 122.820 0.010 0.000 2.021 204 A HA 0.366 4.686 4.320 0.000 0.000 0.216 204 A C 1.520 179.132 177.584 0.047 0.000 1.163 204 A CA 1.055 53.107 52.037 0.025 0.000 0.676 204 A CB -0.224 18.794 19.000 0.031 0.000 0.818 204 A HN 0.398 nan 8.150 nan 0.000 0.453 205 L N -1.897 119.350 121.223 0.039 0.000 3.135 205 L HA 0.296 4.636 4.340 0.000 0.000 0.279 205 L C 1.278 178.153 176.870 0.009 0.000 1.200 205 L CA 0.256 55.121 54.840 0.041 0.000 1.016 205 L CB 0.243 42.340 42.059 0.065 0.000 1.391 205 L HN 0.445 nan 8.230 nan 0.000 0.588 206 G N 1.633 110.430 108.800 -0.004 0.000 2.258 206 G HA2 -0.300 3.660 3.960 0.000 0.000 0.274 206 G HA3 -0.300 3.660 3.960 0.000 0.000 0.274 206 G C 0.507 175.374 174.900 -0.055 0.000 1.021 206 G CA 0.497 45.580 45.100 -0.028 0.000 0.798 206 G HN 0.534 nan 8.290 nan 0.000 0.507 207 A N -0.339 122.445 122.820 -0.060 0.000 2.280 207 A HA 0.866 5.186 4.320 0.000 0.000 0.268 207 A C 0.836 178.352 177.584 -0.113 0.000 1.111 207 A CA 0.481 52.452 52.037 -0.111 0.000 0.814 207 A CB 0.464 19.376 19.000 -0.147 0.000 1.093 207 A HN 1.455 nan 8.150 nan 0.000 0.498 208 R N -0.524 119.890 120.500 -0.144 0.000 2.725 208 R HA 0.551 4.891 4.340 0.000 0.000 0.277 208 R C -0.918 175.293 176.300 -0.149 0.000 0.987 208 R CA 0.028 56.053 56.100 -0.125 0.000 0.901 208 R CB 1.066 31.293 30.300 -0.122 0.000 1.207 208 R HN 0.761 nan 8.270 nan 0.000 0.463 209 T N 0.077 114.555 114.554 -0.126 0.000 2.779 209 T HA 0.316 4.666 4.350 0.000 0.000 0.296 209 T C 1.221 175.848 174.700 -0.123 0.000 0.938 209 T CA -0.046 61.961 62.100 -0.155 0.000 1.119 209 T CB 1.376 70.169 68.868 -0.125 0.000 0.891 209 T HN 0.681 nan 8.240 nan 0.000 0.526 210 A N 4.050 126.771 122.820 -0.166 0.000 1.968 210 A HA 0.431 4.751 4.320 0.000 0.000 0.217 210 A C 0.627 178.291 177.584 0.133 0.000 1.169 210 A CA 0.578 52.595 52.037 -0.034 0.000 0.638 210 A CB -0.630 18.354 19.000 -0.028 0.000 0.812 210 A HN 1.341 nan 8.150 nan 0.000 0.446 211 F N -5.281 114.646 119.950 -0.039 0.000 2.725 211 F HA 0.633 5.160 4.527 0.000 0.000 0.311 211 F C -0.997 174.804 175.800 0.001 0.000 1.121 211 F CA -1.169 56.828 58.000 -0.005 0.000 0.978 211 F CB 0.462 39.478 39.000 0.027 0.000 1.274 211 F HN 0.225 nan 8.300 nan 0.000 0.440 212 A N 3.185 126.156 122.820 0.251 0.000 2.353 212 A HA 0.804 5.124 4.320 0.000 0.000 0.299 212 A C -2.010 175.725 177.584 0.252 0.000 1.089 212 A CA -0.610 51.519 52.037 0.154 0.000 0.736 212 A CB 1.185 20.215 19.000 0.051 0.000 1.195 212 A HN 0.727 nan 8.150 nan 0.000 0.447 213 I N 2.293 123.043 120.570 0.299 0.000 2.354 213 I HA 0.708 4.878 4.170 0.000 0.000 0.286 213 I C 0.533 176.754 176.117 0.173 0.000 1.007 213 I CA 0.064 61.518 61.300 0.257 0.000 1.167 213 I CB 0.850 39.058 38.000 0.346 0.000 1.320 213 I HN 1.366 nan 8.210 nan 0.000 0.458 214 G N 5.718 114.586 108.800 0.114 0.000 2.484 214 G HA2 0.042 4.002 3.960 0.000 0.000 0.685 214 G HA3 0.042 4.002 3.960 0.000 0.000 0.685 214 G C -1.455 173.482 174.900 0.061 0.000 1.294 214 G CA -0.948 44.202 45.100 0.082 0.000 0.879 214 G HN 0.460 nan 8.290 nan 0.000 0.646 215 D N 1.612 122.040 120.400 0.046 0.000 2.323 215 D HA 0.391 5.031 4.640 0.000 0.000 0.242 215 D C -1.409 174.907 176.300 0.028 0.000 1.347 215 D CA -0.405 53.616 54.000 0.034 0.000 0.988 215 D CB 1.723 42.540 40.800 0.029 0.000 1.314 215 D HN 0.506 nan 8.370 nan 0.000 0.564 216 P HA 0.275 nan 4.420 nan 0.000 0.271 216 P C -2.694 174.630 177.300 0.040 0.000 1.233 216 P CA -0.998 62.119 63.100 0.028 0.000 0.789 216 P CB -0.240 31.473 31.700 0.022 0.000 0.951 217 P HA 0.052 nan 4.420 nan 0.000 0.264 217 P C 0.085 177.427 177.300 0.070 0.000 1.193 217 P CA 0.375 63.510 63.100 0.059 0.000 0.763 217 P CB 0.766 32.486 31.700 0.035 0.000 0.810 218 E N 1.637 121.905 120.200 0.114 0.000 2.526 218 E HA 0.246 4.597 4.350 0.000 0.000 0.208 218 E C -0.888 175.853 176.600 0.235 0.000 0.997 218 E CA -0.278 56.202 56.400 0.133 0.000 0.961 218 E CB 0.223 29.993 29.700 0.116 0.000 1.030 218 E HN 0.381 nan 8.360 nan 0.000 0.483 219 F N -0.266 119.711 119.950 0.045 0.000 2.652 219 F HA 0.581 5.108 4.527 0.000 0.000 0.320 219 F C -1.738 174.065 175.800 0.004 0.000 1.115 219 F CA -0.471 57.558 58.000 0.048 0.000 1.053 219 F CB 1.078 40.144 39.000 0.108 0.000 1.297 219 F HN -0.098 nan 8.300 nan 0.000 0.471 220 A N 4.059 126.474 122.820 -0.674 0.000 2.588 220 A HA 0.736 5.056 4.320 0.000 0.000 0.290 220 A C -1.808 175.130 177.584 -1.076 0.000 1.136 220 A CA -0.725 50.863 52.037 -0.748 0.000 0.681 220 A CB 1.972 20.738 19.000 -0.390 0.000 1.282 220 A HN 0.763 nan 8.150 nan 0.000 0.421 221 E N 0.145 119.660 120.200 -1.143 0.000 2.241 221 E HA 0.611 4.961 4.350 0.000 0.000 0.263 221 E C -0.808 175.462 176.600 -0.551 0.000 0.882 221 E CA -0.698 55.200 56.400 -0.837 0.000 0.769 221 E CB 1.725 30.877 29.700 -0.914 0.000 1.185 221 E HN 1.054 nan 8.360 nan 0.000 0.415 222 A N 3.415 125.922 122.820 -0.520 0.000 2.253 222 A HA 0.658 4.978 4.320 0.000 0.000 0.316 222 A C -0.219 177.028 177.584 -0.561 0.000 1.327 222 A CA -0.290 51.433 52.037 -0.524 0.000 0.917 222 A CB 0.878 19.515 19.000 -0.604 0.000 1.162 222 A HN 0.600 nan 8.150 nan 0.000 0.535 223 A N 3.221 125.836 122.820 -0.343 0.000 2.343 223 A HA 0.495 4.815 4.320 0.000 0.000 0.305 223 A C 0.701 178.144 177.584 -0.235 0.000 1.308 223 A CA -0.437 51.448 52.037 -0.253 0.000 0.949 223 A CB -0.296 18.615 19.000 -0.147 0.000 1.148 223 A HN 0.908 nan 8.150 nan 0.000 0.545 224 L N 2.376 123.452 121.223 -0.245 0.000 2.675 224 L HA 0.019 4.359 4.340 0.000 0.000 0.238 224 L C 0.967 177.786 176.870 -0.085 0.000 1.155 224 L CA 0.794 55.537 54.840 -0.161 0.000 0.881 224 L CB -0.969 41.012 42.059 -0.131 0.000 1.008 224 L HN 0.868 nan 8.230 nan 0.000 0.443 225 T N -5.451 109.056 114.554 -0.078 0.000 2.883 225 T HA 0.397 4.747 4.350 0.000 0.000 0.296 225 T C -2.448 172.164 174.700 -0.146 0.000 1.117 225 T CA -1.598 60.479 62.100 -0.038 0.000 1.006 225 T CB 2.224 71.158 68.868 0.111 0.000 1.191 225 T HN -0.290 nan 8.240 nan 0.000 0.508 226 P HA 0.247 nan 4.420 nan 0.000 0.257 226 P C -0.909 175.974 177.300 -0.694 0.000 1.281 226 P CA -0.165 62.590 63.100 -0.575 0.000 0.826 226 P CB -0.166 31.074 31.700 -0.766 0.000 1.237 227 W N -0.528 120.756 121.300 -0.026 0.000 2.570 227 W HA 0.400 5.061 4.660 0.000 0.000 0.337 227 W C 1.759 178.267 176.519 -0.019 0.000 1.067 227 W CA -0.571 56.762 57.345 -0.019 0.000 1.229 227 W CB 0.390 29.839 29.460 -0.017 0.000 1.355 227 W HN -0.342 nan 8.180 nan 0.000 0.555 228 S N 1.529 117.368 115.700 0.232 0.000 2.393 228 S HA -0.210 4.260 4.470 0.000 0.000 0.235 228 S C 0.753 175.414 174.600 0.102 0.000 1.061 228 S CA 2.002 60.279 58.200 0.128 0.000 1.129 228 S CB -0.456 62.812 63.200 0.115 0.000 1.011 228 S HN 0.529 nan 8.310 nan 0.000 0.436 229 A N -0.440 122.445 122.820 0.108 0.000 2.325 229 A HA 0.748 5.068 4.320 0.000 0.000 0.333 229 A C 0.270 177.899 177.584 0.076 0.000 1.155 229 A CA 0.095 52.174 52.037 0.070 0.000 0.814 229 A CB 1.432 20.461 19.000 0.048 0.000 1.206 229 A HN 0.820 nan 8.150 nan 0.000 0.482 230 G N 0.504 109.331 108.800 0.045 0.000 2.341 230 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 230 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 230 G C -3.410 171.493 174.900 0.004 0.000 1.298 230 G CA -0.561 44.561 45.100 0.037 0.000 0.868 230 G HN 0.663 nan 8.290 nan 0.000 0.540 231 P HA 0.268 nan 4.420 nan 0.000 0.262 231 P C -0.213 177.032 177.300 -0.092 0.000 1.182 231 P CA 0.528 63.612 63.100 -0.027 0.000 0.761 231 P CB 0.492 32.183 31.700 -0.015 0.000 0.795 232 R N 1.749 122.178 120.500 -0.118 0.000 2.780 232 R HA 0.627 4.967 4.340 0.000 0.000 0.280 232 R C -1.574 174.604 176.300 -0.203 0.000 1.016 232 R CA -0.758 55.159 56.100 -0.304 0.000 0.854 232 R CB 0.601 30.744 30.300 -0.261 0.000 1.293 232 R HN 0.360 nan 8.270 nan 0.000 0.483 233 F N -1.488 118.404 119.950 -0.098 0.000 2.645 233 F HA 0.693 5.220 4.527 0.000 0.000 0.310 233 F C -0.815 174.873 175.800 -0.187 0.000 1.102 233 F CA -1.387 56.544 58.000 -0.115 0.000 0.952 233 F CB 1.176 40.108 39.000 -0.114 0.000 1.326 233 F HN 0.488 nan 8.300 nan 0.000 0.456 234 R N 1.292 121.841 120.500 0.081 0.000 2.674 234 R HA 0.768 5.108 4.340 0.000 0.000 0.266 234 R C -1.710 174.497 176.300 -0.154 0.000 1.016 234 R CA -1.140 54.837 56.100 -0.204 0.000 1.062 234 R CB 1.463 31.574 30.300 -0.314 0.000 1.142 234 R HN 0.454 nan 8.270 nan 0.000 0.517 235 L N 1.415 122.417 121.223 -0.369 0.000 2.342 235 L HA 0.435 4.776 4.340 0.000 0.000 0.276 235 L C -0.430 176.312 176.870 -0.213 0.000 0.997 235 L CA -0.718 53.995 54.840 -0.212 0.000 0.838 235 L CB 1.340 43.318 42.059 -0.135 0.000 1.224 235 L HN 0.823 nan 8.230 nan 0.000 0.416 236 A N 3.074 125.876 122.820 -0.030 0.000 2.271 236 A HA 0.843 5.163 4.320 0.000 0.000 0.317 236 A C 0.264 177.906 177.584 0.097 0.000 1.245 236 A CA -0.411 51.710 52.037 0.140 0.000 0.857 236 A CB 0.802 19.928 19.000 0.210 0.000 1.175 236 A HN 0.788 nan 8.150 nan 0.000 0.512 237 A N 2.183 125.069 122.820 0.109 0.000 2.462 237 A HA 0.547 4.867 4.320 0.000 0.000 0.243 237 A C 0.393 178.021 177.584 0.073 0.000 1.076 237 A CA 0.251 52.334 52.037 0.076 0.000 0.773 237 A CB -0.159 18.885 19.000 0.072 0.000 1.010 237 A HN 1.953 nan 8.150 nan 0.000 0.493 238 V N 0.537 120.484 119.914 0.057 0.000 3.001 238 V HA 0.803 4.923 4.120 0.000 0.000 0.314 238 V C -2.201 173.914 176.094 0.035 0.000 1.099 238 V CA -1.426 60.903 62.300 0.049 0.000 0.989 238 V CB 1.228 33.082 31.823 0.051 0.000 1.040 238 V HN 0.844 nan 8.190 nan 0.000 0.434 239 P HA 0.868 nan 4.420 nan 0.000 0.323 239 P C 0.340 177.649 177.300 0.015 0.000 1.363 239 P CA 0.884 63.996 63.100 0.021 0.000 0.851 239 P CB 1.194 32.906 31.700 0.020 0.000 2.110 240 G N -0.764 108.043 108.800 0.012 0.000 1.960 240 G HA2 -0.005 3.955 3.960 0.000 0.000 0.066 240 G HA3 -0.005 3.955 3.960 0.000 0.000 0.066 240 G C -1.822 173.081 174.900 0.006 0.000 0.709 240 G CA 0.081 45.186 45.100 0.008 0.000 1.109 240 G HN 0.492 nan 8.290 nan 0.000 0.343 241 P HA 0.236 nan 4.420 nan 0.000 0.250 241 P C 1.093 178.393 177.300 -0.000 0.000 1.239 241 P CA 1.193 64.295 63.100 0.002 0.000 0.756 241 P CB -0.620 31.080 31.700 0.001 0.000 1.013 242 G N 2.301 111.101 108.800 0.000 0.000 2.712 242 G HA2 0.210 4.171 3.960 0.000 0.000 0.258 242 G HA3 0.210 4.171 3.960 0.000 0.000 0.258 242 G C -1.443 173.453 174.900 -0.007 0.000 1.241 242 G CA -0.606 44.492 45.100 -0.004 0.000 0.923 242 G HN 0.098 nan 8.290 nan 0.000 0.548 243 P HA 0.254 nan 4.420 nan 0.000 0.198 243 P C 0.358 177.643 177.300 -0.024 0.000 1.161 243 P CA 1.647 64.731 63.100 -0.026 0.000 0.883 243 P CB 0.390 32.065 31.700 -0.041 0.000 0.725 244 V N -4.051 115.843 119.914 -0.033 0.000 3.378 244 V HA 0.365 4.485 4.120 0.000 0.000 0.298 244 V C -1.725 174.352 176.094 -0.028 0.000 1.919 244 V CA -0.971 61.318 62.300 -0.018 0.000 0.955 244 V CB 0.770 32.583 31.823 -0.017 0.000 1.073 244 V HN 0.387 nan 8.190 nan 0.000 0.480 245 E N 1.204 121.399 120.200 -0.008 0.000 2.361 245 E HA 0.550 4.900 4.350 0.000 0.000 0.270 245 E C -2.993 173.621 176.600 0.024 0.000 0.911 245 E CA -1.667 54.731 56.400 -0.004 0.000 0.818 245 E CB 2.164 31.874 29.700 0.016 0.000 1.332 245 E HN 0.663 nan 8.360 nan 0.000 0.402 246 P HA -0.155 nan 4.420 nan 0.000 0.263 246 P C -0.876 176.535 177.300 0.185 0.000 1.145 246 P CA 0.267 63.383 63.100 0.027 0.000 0.755 246 P CB 0.414 32.100 31.700 -0.023 0.000 0.746 247 V N 5.207 125.379 119.914 0.430 0.000 2.581 247 V HA 0.437 4.557 4.120 0.000 0.000 0.303 247 V C 0.566 176.693 176.094 0.056 0.000 1.041 247 V CA -0.513 61.863 62.300 0.126 0.000 0.907 247 V CB 1.932 33.673 31.823 -0.137 0.000 0.994 247 V HN 0.412 nan 8.190 nan 0.000 0.442 248 R N 3.676 124.178 120.500 0.002 0.000 2.437 248 R HA 0.741 5.081 4.340 0.000 0.000 0.310 248 R C -1.381 174.905 176.300 -0.024 0.000 0.955 248 R CA -0.332 55.766 56.100 -0.004 0.000 0.851 248 R CB 1.458 31.764 30.300 0.010 0.000 1.161 248 R HN 0.599 nan 8.270 nan 0.000 0.446 249 L N 2.668 123.869 121.223 -0.037 0.000 2.356 249 L HA 0.413 4.754 4.340 0.000 0.000 0.277 249 L C -0.462 176.417 176.870 0.015 0.000 0.996 249 L CA -0.795 54.027 54.840 -0.030 0.000 0.822 249 L CB 1.879 43.875 42.059 -0.106 0.000 1.256 249 L HN 0.547 nan 8.230 nan 0.000 0.413 250 H N 5.185 124.228 119.070 -0.045 0.000 2.556 250 H HA 0.435 4.992 4.556 0.000 0.000 0.310 250 H C -1.276 174.035 175.328 -0.029 0.000 1.057 250 H CA -0.573 55.451 56.048 -0.040 0.000 1.264 250 H CB 1.259 30.999 29.762 -0.037 0.000 1.404 250 H HN 0.462 nan 8.280 nan 0.000 0.462 251 L N 5.490 126.490 121.223 -0.372 0.000 2.276 251 L HA 0.187 4.528 4.340 0.000 0.000 0.286 251 L C -0.292 176.397 176.870 -0.302 0.000 1.024 251 L CA -0.868 53.837 54.840 -0.226 0.000 0.826 251 L CB 1.256 43.225 42.059 -0.149 0.000 1.211 251 L HN 0.523 nan 8.230 nan 0.000 0.422 252 D N 3.246 123.563 120.400 -0.138 0.000 2.325 252 D HA 0.495 5.135 4.640 0.000 0.000 0.251 252 D C 0.047 176.308 176.300 -0.066 0.000 1.196 252 D CA 0.263 54.219 54.000 -0.073 0.000 0.866 252 D CB 1.759 42.570 40.800 0.019 0.000 1.101 252 D HN 0.584 nan 8.370 nan 0.000 0.476 253 A N 1.639 124.417 122.820 -0.070 0.000 2.309 253 A HA 0.881 5.201 4.320 0.000 0.000 0.317 253 A C -0.729 176.833 177.584 -0.037 0.000 1.134 253 A CA -0.706 51.303 52.037 -0.046 0.000 0.866 253 A CB 1.324 20.299 19.000 -0.041 0.000 1.329 253 A HN 0.505 nan 8.150 nan 0.000 0.477 254 A N -0.575 122.230 122.820 -0.024 0.000 2.331 254 A HA 0.840 5.160 4.320 0.000 0.000 0.320 254 A C 0.301 177.879 177.584 -0.010 0.000 1.138 254 A CA 0.169 52.189 52.037 -0.028 0.000 0.790 254 A CB 0.469 19.459 19.000 -0.016 0.000 1.206 254 A HN 2.783 nan 8.150 nan 0.000 0.470 255 G N 0.629 109.417 108.800 -0.021 0.000 2.423 255 G HA2 0.437 4.397 3.960 0.000 0.000 0.684 255 G HA3 0.437 4.397 3.960 0.000 0.000 0.684 255 G C -0.209 174.680 174.900 -0.019 0.000 1.309 255 G CA -0.254 44.840 45.100 -0.009 0.000 0.950 255 G HN 1.896 nan 8.290 nan 0.000 0.587 256 T N -0.848 113.694 114.554 -0.021 0.000 2.898 256 T HA 0.622 4.972 4.350 0.000 0.000 0.301 256 T C 1.812 176.526 174.700 0.025 0.000 1.049 256 T CA 0.795 62.875 62.100 -0.035 0.000 1.095 256 T CB 1.576 70.415 68.868 -0.049 0.000 0.976 256 T HN 2.144 nan 8.240 nan 0.000 0.539 257 A N 2.326 125.166 122.820 0.034 0.000 1.858 257 A HA -0.129 4.191 4.320 0.000 0.000 0.216 257 A C 2.162 179.819 177.584 0.121 0.000 1.190 257 A CA 1.647 53.773 52.037 0.148 0.000 0.617 257 A CB -0.883 18.188 19.000 0.119 0.000 0.827 257 A HN 1.021 nan 8.150 nan 0.000 0.443 258 D N -0.732 119.661 120.400 -0.011 0.000 2.178 258 D HA -0.098 4.542 4.640 0.000 0.000 0.202 258 D C 1.969 178.260 176.300 -0.015 0.000 0.974 258 D CA 1.444 55.397 54.000 -0.078 0.000 0.841 258 D CB -0.604 40.121 40.800 -0.125 0.000 0.953 258 D HN 0.307 nan 8.370 nan 0.000 0.478 259 S N 0.246 115.948 115.700 0.003 0.000 2.359 259 S HA -0.072 4.398 4.470 0.000 0.000 0.224 259 S C 2.213 176.832 174.600 0.031 0.000 1.035 259 S CA 0.760 58.967 58.200 0.011 0.000 1.018 259 S CB -0.272 62.935 63.200 0.011 0.000 0.876 259 S HN 0.251 nan 8.310 nan 0.000 0.448 260 L N 0.170 121.446 121.223 0.089 0.000 2.017 260 L HA -0.120 4.220 4.340 0.000 0.000 0.208 260 L C 2.390 179.313 176.870 0.089 0.000 1.073 260 L CA 1.909 56.853 54.840 0.173 0.000 0.745 260 L CB -0.776 41.486 42.059 0.339 0.000 0.894 260 L HN 0.447 nan 8.230 nan 0.000 0.432 261 H N 0.220 119.088 119.070 -0.337 0.000 2.289 261 H HA -0.216 4.340 4.556 0.000 0.000 0.296 261 H C 2.483 177.554 175.328 -0.428 0.000 1.091 261 H CA 1.970 57.418 56.048 -1.000 0.000 1.274 261 H CB 0.057 29.207 29.762 -1.021 0.000 1.364 261 H HN 0.032 nan 8.280 nan 0.000 0.490 262 R N -0.173 120.273 120.500 -0.090 0.000 2.127 262 R HA -0.158 4.182 4.340 0.000 0.000 0.238 262 R C 2.642 178.876 176.300 -0.110 0.000 1.134 262 R CA 1.642 57.703 56.100 -0.066 0.000 0.975 262 R CB -0.148 30.149 30.300 -0.006 0.000 0.865 262 R HN 0.376 nan 8.270 nan 0.000 0.447 263 R N 0.030 120.484 120.500 -0.076 0.000 2.062 263 R HA -0.110 4.230 4.340 0.000 0.000 0.231 263 R C 2.081 178.345 176.300 -0.060 0.000 1.136 263 R CA 1.620 57.696 56.100 -0.040 0.000 0.948 263 R CB -0.364 29.942 30.300 0.011 0.000 0.845 263 R HN 0.216 nan 8.270 nan 0.000 0.430 264 A N 0.612 123.388 122.820 -0.074 0.000 1.859 264 A HA -0.169 4.151 4.320 0.000 0.000 0.217 264 A C 2.319 179.823 177.584 -0.133 0.000 1.198 264 A CA 2.056 54.060 52.037 -0.056 0.000 0.629 264 A CB -0.989 18.024 19.000 0.021 0.000 0.830 264 A HN 0.244 nan 8.150 nan 0.000 0.446 265 V N 0.836 120.586 119.914 -0.273 0.000 2.219 265 V HA -0.340 3.781 4.120 0.000 0.000 0.248 265 V C 2.285 178.310 176.094 -0.116 0.000 1.053 265 V CA 2.515 64.680 62.300 -0.225 0.000 1.009 265 V CB -1.151 30.500 31.823 -0.286 0.000 0.636 265 V HN 0.558 nan 8.190 nan 0.000 0.445 266 D N 0.689 121.031 120.400 -0.097 0.000 2.133 266 D HA -0.210 4.430 4.640 0.000 0.000 0.192 266 D C 2.043 178.316 176.300 -0.044 0.000 1.001 266 D CA 1.913 55.878 54.000 -0.058 0.000 0.844 266 D CB -0.567 40.205 40.800 -0.046 0.000 0.944 266 D HN 0.500 nan 8.370 nan 0.000 0.447 267 A N -0.390 122.405 122.820 -0.042 0.000 2.225 267 A HA 0.242 4.562 4.320 0.000 0.000 0.215 267 A C 1.879 179.447 177.584 -0.027 0.000 1.164 267 A CA 1.582 53.602 52.037 -0.028 0.000 0.710 267 A CB -0.546 18.443 19.000 -0.018 0.000 0.780 267 A HN 0.371 nan 8.150 nan 0.000 0.473 268 G N -2.371 106.407 108.800 -0.037 0.000 2.143 268 G HA2 0.079 4.039 3.960 0.000 0.000 0.249 268 G HA3 0.079 4.039 3.960 0.000 0.000 0.249 268 G C 0.433 175.316 174.900 -0.028 0.000 0.981 268 G CA 0.405 45.486 45.100 -0.032 0.000 0.665 268 G HN 1.638 nan 8.290 nan 0.000 0.528 269 A N -0.472 122.331 122.820 -0.029 0.000 2.425 269 A HA 0.681 5.001 4.320 0.000 0.000 0.242 269 A C 0.803 178.375 177.584 -0.019 0.000 1.077 269 A CA 0.178 52.205 52.037 -0.015 0.000 0.781 269 A CB 0.312 19.312 19.000 0.001 0.000 1.020 269 A HN 0.533 nan 8.150 nan 0.000 0.494 270 R N 1.356 121.853 120.500 -0.006 0.000 2.272 270 R HA 0.419 4.759 4.340 0.000 0.000 0.334 270 R C -0.834 175.477 176.300 0.018 0.000 1.117 270 R CA 0.000 56.099 56.100 -0.002 0.000 0.966 270 R CB -0.482 29.817 30.300 -0.002 0.000 1.049 270 R HN 0.424 nan 8.270 nan 0.000 0.477 271 V N 3.329 123.252 119.914 0.014 0.000 2.612 271 V HA 0.253 4.373 4.120 0.000 0.000 0.301 271 V C 0.033 176.180 176.094 0.088 0.000 1.046 271 V CA -0.485 61.852 62.300 0.061 0.000 0.946 271 V CB 1.915 33.719 31.823 -0.032 0.000 1.003 271 V HN 0.587 nan 8.190 nan 0.000 0.459 272 D N 2.579 123.068 120.400 0.147 0.000 3.010 272 D HA 0.463 5.103 4.640 0.000 0.000 0.347 272 D C 0.391 176.804 176.300 0.187 0.000 1.340 272 D CA 0.249 54.327 54.000 0.129 0.000 0.858 272 D CB 0.857 41.716 40.800 0.098 0.000 1.111 272 D HN 0.711 nan 8.370 nan 0.000 0.482 273 G N 0.020 108.957 108.800 0.228 0.000 3.212 273 G HA2 0.564 4.524 3.960 0.000 0.000 0.188 273 G HA3 0.564 4.524 3.960 0.000 0.000 0.188 273 G C -2.203 172.783 174.900 0.143 0.000 1.254 273 G CA -0.879 44.372 45.100 0.252 0.000 0.957 273 G HN 0.019 nan 8.290 nan 0.000 0.596 274 P HA 0.192 nan 4.420 nan 0.000 0.273 274 P C -2.497 174.717 177.300 -0.144 0.000 1.252 274 P CA -0.584 62.292 63.100 -0.374 0.000 0.809 274 P CB -0.365 31.061 31.700 -0.456 0.000 1.017 275 P HA 0.018 nan 4.420 nan 0.000 0.263 275 P C -0.865 176.428 177.300 -0.012 0.000 1.195 275 P CA 0.544 63.661 63.100 0.028 0.000 0.762 275 P CB 0.169 31.866 31.700 -0.004 0.000 0.799 276 V N 4.949 124.880 119.914 0.028 0.000 2.417 276 V HA 0.356 4.476 4.120 0.000 0.000 0.291 276 V C 0.687 176.738 176.094 -0.072 0.000 1.024 276 V CA -0.809 61.477 62.300 -0.024 0.000 0.861 276 V CB 1.481 33.301 31.823 -0.005 0.000 0.985 276 V HN 0.515 nan 8.190 nan 0.000 0.436 277 R N 5.389 125.827 120.500 -0.103 0.000 2.490 277 R HA 0.379 4.720 4.340 0.000 0.000 0.280 277 R C -0.867 175.273 176.300 -0.266 0.000 1.077 277 R CA -0.222 55.781 56.100 -0.161 0.000 1.065 277 R CB 0.652 30.878 30.300 -0.122 0.000 1.003 277 R HN 0.648 nan 8.270 nan 0.000 0.470 278 R N 4.254 124.481 120.500 -0.455 0.000 2.740 278 R HA 0.312 4.653 4.340 0.000 0.000 0.282 278 R C -1.731 174.183 176.300 -0.643 0.000 0.969 278 R CA -2.108 53.526 56.100 -0.777 0.000 0.918 278 R CB 1.607 30.892 30.300 -1.691 0.000 1.175 278 R HN 0.466 nan 8.270 nan 0.000 0.464 279 P HA -0.143 nan 4.420 nan 0.000 0.220 279 P C 0.714 178.020 177.300 0.010 0.000 1.144 279 P CA 1.339 64.368 63.100 -0.119 0.000 0.800 279 P CB -0.026 31.688 31.700 0.023 0.000 0.772 280 W N -0.907 120.409 121.300 0.027 0.000 3.077 280 W HA 0.476 5.136 4.660 0.000 0.000 0.245 280 W C 1.069 177.612 176.519 0.041 0.000 1.316 280 W CA 0.306 57.668 57.345 0.029 0.000 1.537 280 W CB -0.952 28.518 29.460 0.017 0.000 1.131 280 W HN 0.133 nan 8.180 nan 0.000 0.695 281 G N 0.554 109.331 108.800 -0.038 0.000 2.259 281 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 281 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 281 G C 0.655 175.530 174.900 -0.041 0.000 1.001 281 G CA -0.146 44.956 45.100 0.003 0.000 0.627 281 G HN 0.318 nan 8.290 nan 0.000 0.501 282 R N 0.536 120.965 120.500 -0.119 0.000 2.674 282 R HA 0.795 5.135 4.340 0.000 0.000 0.266 282 R C -0.866 175.339 176.300 -0.159 0.000 1.016 282 R CA -0.469 55.595 56.100 -0.060 0.000 1.062 282 R CB 1.228 31.593 30.300 0.107 0.000 1.142 282 R HN 0.121 nan 8.270 nan 0.000 0.517 283 S N 0.500 116.160 115.700 -0.068 0.000 2.473 283 S HA 0.358 4.828 4.470 0.000 0.000 0.307 283 S C -0.850 173.766 174.600 0.027 0.000 1.094 283 S CA -0.745 57.423 58.200 -0.053 0.000 1.070 283 S CB 1.385 64.564 63.200 -0.036 0.000 1.019 283 S HN 0.555 nan 8.310 nan 0.000 0.480 284 E N 1.838 122.071 120.200 0.054 0.000 2.446 284 E HA 0.732 5.082 4.350 0.000 0.000 0.276 284 E C -1.418 175.317 176.600 0.225 0.000 0.969 284 E CA -1.047 55.409 56.400 0.092 0.000 0.800 284 E CB 1.587 31.319 29.700 0.053 0.000 1.341 284 E HN 0.499 nan 8.360 nan 0.000 0.460 285 F N -2.091 117.893 119.950 0.057 0.000 2.654 285 F HA 0.670 5.197 4.527 0.000 0.000 0.308 285 F C -1.649 174.186 175.800 0.058 0.000 1.108 285 F CA -1.277 56.770 58.000 0.077 0.000 0.957 285 F CB 1.090 40.183 39.000 0.155 0.000 1.309 285 F HN 0.200 nan 8.300 nan 0.000 0.446 286 V N 3.771 123.785 119.914 0.167 0.000 2.370 286 V HA 0.422 4.542 4.120 0.000 0.000 0.283 286 V C 0.129 176.283 176.094 0.101 0.000 1.023 286 V CA -0.695 61.634 62.300 0.048 0.000 0.857 286 V CB 1.381 33.235 31.823 0.051 0.000 0.985 286 V HN 0.696 nan 8.190 nan 0.000 0.443 287 I N 4.037 124.628 120.570 0.036 0.000 2.395 287 I HA 0.374 4.544 4.170 0.000 0.000 0.289 287 I C 0.206 176.334 176.117 0.018 0.000 1.023 287 I CA 0.112 61.445 61.300 0.055 0.000 1.350 287 I CB 1.496 39.520 38.000 0.040 0.000 1.409 287 I HN 0.573 nan 8.210 nan 0.000 0.507 288 T N 6.859 121.424 114.554 0.018 0.000 2.791 288 T HA 0.461 4.811 4.350 0.000 0.000 0.288 288 T C -0.051 174.642 174.700 -0.012 0.000 0.999 288 T CA -0.599 61.501 62.100 0.000 0.000 0.952 288 T CB 0.969 69.837 68.868 0.000 0.000 0.938 288 T HN 0.288 nan 8.240 nan 0.000 0.444 289 L N 5.145 126.357 121.223 -0.019 0.000 2.426 289 L HA 0.204 4.544 4.340 0.000 0.000 0.271 289 L C -0.849 175.986 176.870 -0.059 0.000 1.169 289 L CA -2.050 52.775 54.840 -0.024 0.000 0.836 289 L CB 0.939 43.004 42.059 0.009 0.000 1.112 289 L HN 0.368 nan 8.230 nan 0.000 0.465 290 P HA -0.236 nan 4.420 nan 0.000 0.220 290 P C 0.814 178.058 177.300 -0.095 0.000 1.155 290 P CA 1.463 64.531 63.100 -0.054 0.000 0.880 290 P CB 0.261 31.940 31.700 -0.035 0.000 0.790 291 E N -1.853 118.263 120.200 -0.140 0.000 2.418 291 E HA 0.105 4.455 4.350 0.000 0.000 0.197 291 E C 1.669 178.043 176.600 -0.377 0.000 1.026 291 E CA 1.175 57.427 56.400 -0.247 0.000 0.862 291 E CB -0.690 28.841 29.700 -0.282 0.000 0.799 291 E HN 0.383 nan 8.360 nan 0.000 0.518 292 G N -0.325 108.288 108.800 -0.311 0.000 2.278 292 G HA2 -0.217 3.743 3.960 0.000 0.000 0.210 292 G HA3 -0.217 3.743 3.960 0.000 0.000 0.210 292 G C -0.041 174.734 174.900 -0.207 0.000 1.000 292 G CA -0.212 44.740 45.100 -0.246 0.000 0.635 292 G HN 0.276 nan 8.290 nan 0.000 0.495 293 H N 1.951 120.985 119.070 -0.059 0.000 3.016 293 H HA 0.320 4.876 4.556 0.000 0.000 0.345 293 H C 0.261 175.545 175.328 -0.075 0.000 1.066 293 H CA 0.854 56.855 56.048 -0.079 0.000 1.390 293 H CB 0.426 30.115 29.762 -0.122 0.000 1.344 293 H HN 0.544 nan 8.280 nan 0.000 0.605 294 E N 3.345 123.578 120.200 0.054 0.000 2.186 294 E HA 0.269 4.619 4.350 0.000 0.000 0.255 294 E C -0.298 176.288 176.600 -0.023 0.000 0.881 294 E CA -0.510 55.896 56.400 0.009 0.000 0.752 294 E CB 1.462 31.170 29.700 0.015 0.000 1.176 294 E HN 0.358 nan 8.360 nan 0.000 0.421 295 L N 2.757 123.948 121.223 -0.053 0.000 2.270 295 L HA 0.294 4.634 4.340 0.000 0.000 0.286 295 L C 0.139 176.931 176.870 -0.129 0.000 1.059 295 L CA -0.556 54.226 54.840 -0.096 0.000 0.839 295 L CB 0.361 42.350 42.059 -0.115 0.000 1.221 295 L HN 0.309 nan 8.230 nan 0.000 0.431 296 T N 2.679 117.161 114.554 -0.120 0.000 2.737 296 T HA 0.225 4.575 4.350 0.000 0.000 0.296 296 T C 0.369 174.840 174.700 -0.382 0.000 0.922 296 T CA -0.245 61.751 62.100 -0.173 0.000 1.079 296 T CB 1.252 70.139 68.868 0.031 0.000 0.892 296 T HN 0.219 nan 8.240 nan 0.000 0.514 297 V N 4.216 123.791 119.914 -0.566 0.000 2.334 297 V HA 0.312 4.432 4.120 0.000 0.000 0.267 297 V C 0.536 176.335 176.094 -0.492 0.000 1.040 297 V CA -0.428 61.489 62.300 -0.637 0.000 0.866 297 V CB 1.066 32.279 31.823 -1.015 0.000 1.019 297 V HN 0.867 nan 8.190 nan 0.000 0.468 298 S N 3.736 119.214 115.700 -0.371 0.000 2.489 298 S HA 0.867 5.338 4.470 0.000 0.000 0.291 298 S C -0.094 174.468 174.600 -0.064 0.000 1.151 298 S CA -0.091 58.028 58.200 -0.135 0.000 1.082 298 S CB 1.255 64.453 63.200 -0.004 0.000 1.019 298 S HN 1.040 nan 8.310 nan 0.000 0.492 299 A N 5.015 127.834 122.820 -0.001 0.000 2.539 299 A HA 0.767 5.087 4.320 0.000 0.000 0.296 299 A C -2.244 175.338 177.584 -0.003 0.000 1.073 299 A CA -1.504 50.531 52.037 -0.003 0.000 0.700 299 A CB 1.050 20.056 19.000 0.010 0.000 1.296 299 A HN 0.545 nan 8.150 nan 0.000 0.405 300 P HA -0.082 nan 4.420 nan 0.000 0.217 300 P C 0.521 177.793 177.300 -0.047 0.000 1.148 300 P CA 2.451 65.542 63.100 -0.015 0.000 0.828 300 P CB -0.323 31.356 31.700 -0.035 0.000 0.783 301 V N 0.000 119.849 119.914 -0.109 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 62.201 62.300 -0.165 0.000 1.235 301 V CB 0.000 31.576 31.823 -0.412 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556