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 3exe_1_F DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.071 0.000 1.165 1 L CA 0.000 54.871 54.840 0.053 0.000 0.813 1 L CB 0.000 42.096 42.059 0.063 0.000 0.961 2 Q N 2.391 122.205 119.800 0.023 0.000 2.307 2 Q HA 0.761 5.216 4.340 0.192 0.000 0.262 2 Q C -1.607 174.346 176.000 -0.079 0.000 0.961 2 Q CA -0.339 55.462 55.803 -0.003 0.000 0.882 2 Q CB 1.978 30.701 28.738 -0.026 0.000 1.264 2 Q HN 0.480 nan 8.270 nan 0.000 0.446 3 V N 3.011 122.834 119.914 -0.152 0.000 2.638 3 V HA 0.486 4.721 4.120 0.192 0.000 0.306 3 V C -0.026 175.938 176.094 -0.217 0.000 1.052 3 V CA -0.839 61.262 62.300 -0.333 0.000 0.885 3 V CB 1.854 33.126 31.823 -0.918 0.000 0.999 3 V HN 0.976 nan 8.190 nan 0.000 0.424 4 T N 1.160 115.624 114.554 -0.150 0.000 2.868 4 T HA 0.341 4.806 4.350 0.192 0.000 0.292 4 T C 1.247 175.935 174.700 -0.020 0.000 1.028 4 T CA -0.292 61.779 62.100 -0.049 0.000 1.059 4 T CB 1.437 70.288 68.868 -0.029 0.000 0.991 4 T HN 0.258 nan 8.240 nan 0.000 0.531 5 V N 1.746 121.716 119.914 0.095 0.000 2.343 5 V HA -0.162 4.073 4.120 0.192 0.000 0.247 5 V C 2.972 179.131 176.094 0.107 0.000 1.051 5 V CA 2.280 64.652 62.300 0.119 0.000 1.036 5 V CB -1.164 30.766 31.823 0.179 0.000 0.654 5 V HN 0.990 nan 8.190 nan 0.000 0.451 6 R N 0.527 121.087 120.500 0.100 0.000 2.083 6 R HA -0.218 4.238 4.340 0.192 0.000 0.237 6 R C 1.921 178.187 176.300 -0.057 0.000 1.137 6 R CA 2.369 58.443 56.100 -0.044 0.000 0.951 6 R CB -0.526 29.720 30.300 -0.090 0.000 0.851 6 R HN 0.467 nan 8.270 nan 0.000 0.434 7 D N 0.519 120.882 120.400 -0.061 0.000 2.178 7 D HA -0.086 4.669 4.640 0.192 0.000 0.202 7 D C 1.773 178.015 176.300 -0.097 0.000 0.974 7 D CA 1.432 55.381 54.000 -0.085 0.000 0.841 7 D CB -0.208 40.523 40.800 -0.116 0.000 0.953 7 D HN 0.456 nan 8.370 nan 0.000 0.478 8 A N 0.671 123.418 122.820 -0.121 0.000 1.898 8 A HA -0.107 4.329 4.320 0.192 0.000 0.216 8 A C 2.324 179.953 177.584 0.074 0.000 1.181 8 A CA 0.761 52.767 52.037 -0.052 0.000 0.620 8 A CB -0.632 18.355 19.000 -0.021 0.000 0.819 8 A HN 0.185 nan 8.150 nan 0.000 0.442 9 I N 0.092 120.699 120.570 0.061 0.000 2.179 9 I HA -0.279 4.006 4.170 0.192 0.000 0.242 9 I C 2.551 178.694 176.117 0.044 0.000 1.088 9 I CA 1.514 62.855 61.300 0.069 0.000 1.357 9 I CB -0.549 37.493 38.000 0.070 0.000 1.051 9 I HN 0.487 nan 8.210 nan 0.000 0.409 10 N N 1.079 119.789 118.700 0.016 0.000 2.043 10 N HA -0.256 4.599 4.740 0.192 0.000 0.193 10 N C 1.913 177.452 175.510 0.047 0.000 1.037 10 N CA 1.793 54.856 53.050 0.021 0.000 0.851 10 N CB -0.106 38.382 38.487 0.001 0.000 1.027 10 N HN 0.441 nan 8.380 nan 0.000 0.422 11 Q N -0.249 119.580 119.800 0.049 0.000 2.062 11 Q HA -0.169 4.286 4.340 0.192 0.000 0.209 11 Q C 2.085 178.144 176.000 0.099 0.000 0.996 11 Q CA 2.026 57.877 55.803 0.080 0.000 0.859 11 Q CB -0.568 28.231 28.738 0.102 0.000 0.920 11 Q HN 0.534 nan 8.270 nan 0.000 0.415 12 G N 0.348 109.213 108.800 0.108 0.000 2.459 12 G HA2 -0.272 3.803 3.960 0.192 0.000 0.217 12 G HA3 -0.272 3.803 3.960 0.192 0.000 0.217 12 G C 1.364 176.298 174.900 0.057 0.000 1.183 12 G CA 1.049 46.210 45.100 0.101 0.000 0.776 12 G HN 0.207 nan 8.290 nan 0.000 0.552 13 M N 0.207 119.831 119.600 0.040 0.000 2.086 13 M HA -0.042 4.553 4.480 0.192 0.000 0.261 13 M C 2.308 178.610 176.300 0.003 0.000 1.067 13 M CA 1.693 56.995 55.300 0.003 0.000 1.116 13 M CB -0.408 32.189 32.600 -0.005 0.000 1.348 13 M HN 0.195 nan 8.290 nan 0.000 0.407 14 D N 0.635 121.073 120.400 0.063 0.000 2.106 14 D HA -0.204 4.552 4.640 0.192 0.000 0.191 14 D C 1.656 178.034 176.300 0.130 0.000 0.997 14 D CA 1.796 55.882 54.000 0.144 0.000 0.834 14 D CB -0.049 40.855 40.800 0.173 0.000 0.956 14 D HN 0.400 nan 8.370 nan 0.000 0.448 15 E N -0.366 119.892 120.200 0.096 0.000 2.077 15 E HA -0.166 4.299 4.350 0.192 0.000 0.193 15 E C 2.115 178.745 176.600 0.048 0.000 0.989 15 E CA 1.023 57.473 56.400 0.083 0.000 0.800 15 E CB -0.011 29.739 29.700 0.082 0.000 0.746 15 E HN 0.352 nan 8.360 nan 0.000 0.452 16 E N 0.526 120.735 120.200 0.016 0.000 2.152 16 E HA -0.108 4.357 4.350 0.192 0.000 0.192 16 E C 2.211 178.781 176.600 -0.051 0.000 0.983 16 E CA 0.530 56.921 56.400 -0.014 0.000 0.818 16 E CB -0.083 29.600 29.700 -0.028 0.000 0.758 16 E HN 0.306 nan 8.360 nan 0.000 0.467 17 L N 0.783 121.939 121.223 -0.112 0.000 2.056 17 L HA -0.162 4.293 4.340 0.192 0.000 0.207 17 L C 2.621 179.417 176.870 -0.124 0.000 1.078 17 L CA 1.337 56.019 54.840 -0.264 0.000 0.749 17 L CB -0.250 41.377 42.059 -0.722 0.000 0.901 17 L HN 0.125 nan 8.230 nan 0.000 0.433 18 E N 0.338 120.570 120.200 0.054 0.000 2.106 18 E HA -0.272 4.193 4.350 0.192 0.000 0.192 18 E C 2.341 178.988 176.600 0.078 0.000 0.984 18 E CA 0.952 57.450 56.400 0.163 0.000 0.806 18 E CB 0.073 29.890 29.700 0.194 0.000 0.750 18 E HN 0.298 nan 8.360 nan 0.000 0.458 19 R N 0.165 120.691 120.500 0.044 0.000 2.092 19 R HA -0.105 4.350 4.340 0.192 0.000 0.231 19 R C -0.145 176.165 176.300 0.018 0.000 1.119 19 R CA 1.553 57.671 56.100 0.029 0.000 0.970 19 R CB 0.229 30.541 30.300 0.020 0.000 0.864 19 R HN 0.008 nan 8.270 nan 0.000 0.440 20 D N 0.202 120.605 120.400 0.005 0.000 2.686 20 D HA -0.020 4.736 4.640 0.192 0.000 0.249 20 D C 0.125 176.427 176.300 0.002 0.000 1.260 20 D CA -0.410 53.593 54.000 0.003 0.000 0.910 20 D CB 1.580 42.377 40.800 -0.004 0.000 1.323 20 D HN 0.235 nan 8.370 nan 0.000 0.561 21 E N 3.188 123.396 120.200 0.014 0.000 2.478 21 E HA -0.114 4.351 4.350 0.192 0.000 0.198 21 E C 0.464 177.080 176.600 0.026 0.000 1.046 21 E CA 0.433 56.843 56.400 0.017 0.000 0.870 21 E CB 0.145 29.859 29.700 0.022 0.000 0.818 21 E HN 0.197 nan 8.360 nan 0.000 0.527 22 K N 0.788 121.208 120.400 0.034 0.000 2.418 22 K HA 0.152 4.588 4.320 0.192 0.000 0.195 22 K C 0.418 177.105 176.600 0.145 0.000 1.035 22 K CA 0.003 56.332 56.287 0.069 0.000 1.003 22 K CB 0.020 32.551 32.500 0.051 0.000 0.793 22 K HN 0.035 nan 8.250 nan 0.000 0.494 23 V N 3.123 123.083 119.914 0.077 0.000 2.555 23 V HA 0.218 4.453 4.120 0.192 0.000 0.286 23 V C -0.106 176.064 176.094 0.128 0.000 1.044 23 V CA -0.358 61.968 62.300 0.044 0.000 1.026 23 V CB -0.003 31.788 31.823 -0.054 0.000 0.981 23 V HN 0.197 nan 8.190 nan 0.000 0.480 24 F N 4.493 124.379 119.950 -0.107 0.000 2.668 24 F HA 0.829 5.471 4.527 0.193 0.000 0.309 24 F C -1.563 174.178 175.800 -0.099 0.000 1.117 24 F CA -1.658 56.279 58.000 -0.104 0.000 0.951 24 F CB 1.625 40.584 39.000 -0.069 0.000 1.323 24 F HN 0.360 nan 8.300 nan 0.000 0.451 25 L N 4.591 125.771 121.223 -0.071 0.000 2.341 25 L HA 0.862 5.317 4.340 0.192 0.000 0.278 25 L C -1.399 175.439 176.870 -0.053 0.000 1.005 25 L CA -0.967 53.782 54.840 -0.153 0.000 0.818 25 L CB 1.700 43.712 42.059 -0.078 0.000 1.259 25 L HN 0.939 nan 8.230 nan 0.000 0.418 26 L N 2.663 123.793 121.223 -0.155 0.000 2.424 26 L HA 1.149 5.604 4.340 0.192 0.000 0.258 26 L C -0.471 176.220 176.870 -0.298 0.000 0.995 26 L CA -0.177 54.577 54.840 -0.143 0.000 0.821 26 L CB 2.109 44.150 42.059 -0.030 0.000 1.383 26 L HN 0.866 nan 8.230 nan 0.000 0.410 27 G N 1.010 109.538 108.800 -0.454 0.000 2.320 27 G HA2 0.191 4.266 3.960 0.192 0.000 0.297 27 G HA3 0.191 4.266 3.960 0.192 0.000 0.297 27 G C -1.900 172.693 174.900 -0.511 0.000 1.344 27 G CA -0.933 43.778 45.100 -0.647 0.000 0.851 27 G HN 0.781 nan 8.290 nan 0.000 0.567 28 E N 1.138 121.105 120.200 -0.388 0.000 2.290 28 E HA 0.421 4.886 4.350 0.192 0.000 0.277 28 E C -0.046 176.440 176.600 -0.191 0.000 1.035 28 E CA 0.083 56.338 56.400 -0.242 0.000 0.873 28 E CB 0.652 30.283 29.700 -0.115 0.000 1.029 28 E HN 0.453 nan 8.360 nan 0.000 0.419 29 E N 0.555 120.631 120.200 -0.207 0.000 3.496 29 E HA -0.214 4.251 4.350 0.192 0.000 0.300 29 E C 1.027 177.586 176.600 -0.069 0.000 0.877 29 E CA 0.994 57.284 56.400 -0.185 0.000 1.050 29 E CB -2.264 27.214 29.700 -0.370 0.000 1.532 29 E HN 0.509 nan 8.360 nan 0.000 0.447 30 V N -3.170 116.690 119.914 -0.090 0.000 2.809 30 V HA 0.142 4.377 4.120 0.192 0.000 0.256 30 V C 1.731 177.821 176.094 -0.008 0.000 1.080 30 V CA 1.885 64.164 62.300 -0.036 0.000 1.102 30 V CB -0.188 31.601 31.823 -0.057 0.000 0.705 30 V HN 0.361 nan 8.190 nan 0.000 0.475 31 A N 0.177 122.944 122.820 -0.089 0.000 2.686 31 A HA 0.196 4.631 4.320 0.192 0.000 0.221 31 A C 2.067 179.501 177.584 -0.249 0.000 2.249 31 A CA 0.724 52.672 52.037 -0.149 0.000 1.005 31 A CB -0.420 18.337 19.000 -0.405 0.000 1.391 31 A HN 0.403 nan 8.150 nan 0.000 0.536 32 Q N -1.607 117.833 119.800 -0.600 0.000 2.224 32 Q HA -0.134 4.321 4.340 0.192 0.000 0.203 32 Q C 1.553 177.461 176.000 -0.154 0.000 0.970 32 Q CA 1.534 56.978 55.803 -0.599 0.000 0.865 32 Q CB -0.169 28.128 28.738 -0.735 0.000 0.922 32 Q HN 0.727 nan 8.270 nan 0.000 0.445 33 Y N 1.144 121.322 120.300 -0.204 0.000 2.546 33 Y HA -0.083 4.582 4.550 0.192 0.000 0.287 33 Y C -0.099 175.759 175.900 -0.070 0.000 1.158 33 Y CA 0.574 58.602 58.100 -0.120 0.000 1.307 33 Y CB 0.410 38.797 38.460 -0.121 0.000 1.036 33 Y HN 0.101 nan 8.280 nan 0.000 0.532 34 D N 0.234 120.666 120.400 0.054 0.000 3.041 34 D HA -0.150 4.605 4.640 0.192 0.000 0.220 34 D C 0.398 176.740 176.300 0.070 0.000 1.157 34 D CA 1.621 55.651 54.000 0.049 0.000 0.876 34 D CB -1.412 39.383 40.800 -0.007 0.000 1.107 34 D HN 0.675 nan 8.370 nan 0.000 0.422 35 G N -1.216 107.662 108.800 0.130 0.000 3.055 35 G HA2 0.219 4.294 3.960 0.192 0.000 0.686 35 G HA3 0.219 4.294 3.960 0.192 0.000 0.686 35 G C 1.010 176.014 174.900 0.173 0.000 1.087 35 G CA 0.221 45.387 45.100 0.110 0.000 0.779 35 G HN 0.758 nan 8.290 nan 0.000 0.599 36 A N 1.893 124.760 122.820 0.078 0.000 1.927 36 A HA 0.018 4.453 4.320 0.192 0.000 0.220 36 A C 1.481 178.887 177.584 -0.296 0.000 1.185 36 A CA 2.556 54.530 52.037 -0.106 0.000 0.639 36 A CB -0.241 18.609 19.000 -0.250 0.000 0.820 36 A HN 1.392 nan 8.150 nan 0.000 0.451 37 Y N -1.517 118.859 120.300 0.126 0.000 2.720 37 Y HA 0.285 4.950 4.550 0.193 0.000 0.268 37 Y C 0.426 176.295 175.900 -0.051 0.000 1.142 37 Y CA -0.666 57.485 58.100 0.085 0.000 1.193 37 Y CB 0.699 39.264 38.460 0.175 0.000 1.176 37 Y HN 0.159 nan 8.280 nan 0.000 0.542 38 K N -1.338 119.095 120.400 0.056 0.000 3.130 38 K HA -0.196 4.239 4.320 0.192 0.000 0.282 38 K C 0.963 177.531 176.600 -0.053 0.000 1.145 38 K CA 0.825 57.113 56.287 0.001 0.000 0.831 38 K CB -2.108 30.390 32.500 -0.003 0.000 1.226 38 K HN 0.361 nan 8.250 nan 0.000 0.478 39 V N 0.229 120.084 119.914 -0.098 0.000 2.548 39 V HA -0.142 4.093 4.120 0.192 0.000 0.249 39 V C 1.874 177.939 176.094 -0.048 0.000 1.055 39 V CA 2.170 64.378 62.300 -0.153 0.000 1.065 39 V CB -0.141 31.537 31.823 -0.241 0.000 0.681 39 V HN 0.542 nan 8.190 nan 0.000 0.462 40 S N -0.275 115.424 115.700 -0.003 0.000 2.582 40 S HA 0.166 4.751 4.470 0.192 0.000 0.234 40 S C 0.814 175.453 174.600 0.064 0.000 0.961 40 S CA -0.474 57.747 58.200 0.036 0.000 0.953 40 S CB -0.406 62.820 63.200 0.044 0.000 0.800 40 S HN 0.569 nan 8.310 nan 0.000 0.471 41 R N 1.243 121.767 120.500 0.039 0.000 2.537 41 R HA 0.315 4.771 4.340 0.192 0.000 0.281 41 R C 1.429 177.769 176.300 0.067 0.000 0.988 41 R CA 1.468 57.595 56.100 0.046 0.000 1.077 41 R CB -0.501 29.807 30.300 0.013 0.000 0.932 41 R HN 0.500 nan 8.270 nan 0.000 0.409 42 G N 3.423 112.279 108.800 0.092 0.000 2.245 42 G HA2 -0.323 3.752 3.960 0.192 0.000 0.264 42 G HA3 -0.323 3.752 3.960 0.192 0.000 0.264 42 G C 0.713 175.680 174.900 0.112 0.000 0.985 42 G CA 0.440 45.590 45.100 0.083 0.000 0.625 42 G HN 0.558 nan 8.290 nan 0.000 0.536 43 L N -1.601 119.727 121.223 0.176 0.000 2.027 43 L HA 0.026 4.482 4.340 0.192 0.000 0.206 43 L C 2.559 179.620 176.870 0.318 0.000 1.074 43 L CA 2.258 57.261 54.840 0.271 0.000 0.745 43 L CB -0.450 41.754 42.059 0.242 0.000 0.898 43 L HN 0.518 nan 8.230 nan 0.000 0.433 44 W N 1.371 122.736 121.300 0.108 0.000 2.381 44 W HA -0.202 4.573 4.660 0.192 0.000 0.301 44 W C 2.610 179.160 176.519 0.051 0.000 1.205 44 W CA 1.438 58.836 57.345 0.088 0.000 1.285 44 W CB -0.089 29.404 29.460 0.054 0.000 1.133 44 W HN -0.082 nan 8.180 nan 0.000 0.521 45 K N 0.579 120.943 120.400 -0.059 0.000 2.074 45 K HA -0.305 4.130 4.320 0.192 0.000 0.209 45 K C 2.227 178.637 176.600 -0.316 0.000 1.048 45 K CA 2.223 58.323 56.287 -0.312 0.000 0.926 45 K CB -0.332 32.123 32.500 -0.075 0.000 0.713 45 K HN 0.182 nan 8.250 nan 0.000 0.444 46 K N -1.080 119.188 120.400 -0.219 0.000 2.076 46 K HA -0.111 4.324 4.320 0.192 0.000 0.204 46 K C 1.413 177.741 176.600 -0.454 0.000 1.051 46 K CA 1.212 57.277 56.287 -0.369 0.000 0.949 46 K CB 0.077 32.284 32.500 -0.489 0.000 0.726 46 K HN 0.120 nan 8.250 nan 0.000 0.443 47 Y N -0.421 119.810 120.300 -0.114 0.000 2.535 47 Y HA 0.297 4.962 4.550 0.192 0.000 0.266 47 Y C 0.889 176.726 175.900 -0.104 0.000 1.088 47 Y CA 0.479 58.537 58.100 -0.071 0.000 1.285 47 Y CB 1.156 39.618 38.460 0.003 0.000 1.166 47 Y HN 0.304 nan 8.280 nan 0.000 0.525 48 G N 0.396 109.140 108.800 -0.095 0.000 2.712 48 G HA2 -0.232 3.843 3.960 0.192 0.000 0.683 48 G HA3 -0.232 3.843 3.960 0.192 0.000 0.683 48 G C -0.201 174.779 174.900 0.133 0.000 1.320 48 G CA -0.224 44.762 45.100 -0.191 0.000 0.847 48 G HN 0.099 nan 8.290 nan 0.000 0.553 49 D N -0.168 120.376 120.400 0.240 0.000 2.221 49 D HA -0.082 4.673 4.640 0.192 0.000 0.204 49 D C 2.151 178.552 176.300 0.168 0.000 0.982 49 D CA 1.432 55.624 54.000 0.321 0.000 0.857 49 D CB 0.039 40.985 40.800 0.244 0.000 0.934 49 D HN 0.556 nan 8.370 nan 0.000 0.475 50 K N 0.357 120.818 120.400 0.102 0.000 2.217 50 K HA -0.063 4.372 4.320 0.192 0.000 0.202 50 K C 1.508 178.127 176.600 0.032 0.000 1.051 50 K CA 0.678 56.984 56.287 0.032 0.000 0.952 50 K CB 0.351 32.854 32.500 0.005 0.000 0.736 50 K HN -0.060 nan 8.250 nan 0.000 0.453 51 R N -0.135 120.432 120.500 0.112 0.000 2.250 51 R HA 0.224 4.679 4.340 0.192 0.000 0.194 51 R C 0.258 176.675 176.300 0.195 0.000 0.927 51 R CA 0.184 56.365 56.100 0.135 0.000 1.052 51 R CB 0.816 31.171 30.300 0.091 0.000 1.055 51 R HN 0.093 nan 8.270 nan 0.000 0.537 52 I N 2.294 123.000 120.570 0.226 0.000 2.476 52 I HA 0.393 4.679 4.170 0.192 0.000 0.281 52 I C -0.590 175.642 176.117 0.191 0.000 1.040 52 I CA -0.625 60.808 61.300 0.222 0.000 1.094 52 I CB 1.618 39.803 38.000 0.308 0.000 1.219 52 I HN -0.117 nan 8.210 nan 0.000 0.450 53 I N 4.596 125.224 120.570 0.096 0.000 2.420 53 I HA 0.256 4.541 4.170 0.192 0.000 0.282 53 I C -0.275 175.796 176.117 -0.077 0.000 1.019 53 I CA -0.596 60.726 61.300 0.036 0.000 1.130 53 I CB 1.672 39.722 38.000 0.084 0.000 1.262 53 I HN 0.330 nan 8.210 nan 0.000 0.454 54 D N 4.913 125.237 120.400 -0.127 0.000 2.417 54 D HA 0.169 4.924 4.640 0.192 0.000 0.250 54 D C 0.423 176.618 176.300 -0.175 0.000 1.166 54 D CA 0.468 54.358 54.000 -0.183 0.000 0.881 54 D CB 1.355 42.031 40.800 -0.206 0.000 1.164 54 D HN 0.550 nan 8.370 nan 0.000 0.467 55 T N -0.124 114.279 114.554 -0.252 0.000 2.950 55 T HA 0.695 5.160 4.350 0.192 0.000 0.288 55 T C -2.403 172.218 174.700 -0.131 0.000 1.035 55 T CA -1.824 60.143 62.100 -0.221 0.000 1.028 55 T CB 1.649 70.217 68.868 -0.500 0.000 1.109 55 T HN -0.028 nan 8.240 nan 0.000 0.514 56 P HA 0.338 nan 4.420 nan 0.000 0.274 56 P C -0.356 177.007 177.300 0.106 0.000 1.264 56 P CA -0.603 62.511 63.100 0.023 0.000 0.795 56 P CB 0.216 31.949 31.700 0.055 0.000 1.064 57 I N 0.306 120.928 120.570 0.087 0.000 2.206 57 I HA 0.104 4.389 4.170 0.192 0.000 0.292 57 I C -0.045 176.154 176.117 0.137 0.000 1.156 57 I CA 0.590 61.963 61.300 0.122 0.000 1.356 57 I CB -0.636 37.369 38.000 0.008 0.000 1.494 57 I HN 0.062 nan 8.210 nan 0.000 0.601 58 S N 2.756 118.614 115.700 0.263 0.000 2.235 58 S HA 0.192 4.778 4.470 0.192 0.000 0.152 58 S C 0.776 175.293 174.600 -0.139 0.000 1.649 58 S CA -0.551 57.718 58.200 0.115 0.000 1.277 58 S CB 0.554 63.854 63.200 0.168 0.000 1.299 58 S HN 0.434 nan 8.310 nan 0.000 0.388 59 E N 1.734 121.750 120.200 -0.307 0.000 2.033 59 E HA -0.200 4.265 4.350 0.192 0.000 0.199 59 E C 1.911 178.214 176.600 -0.495 0.000 1.011 59 E CA 1.502 57.483 56.400 -0.697 0.000 0.815 59 E CB -0.197 29.365 29.700 -0.229 0.000 0.755 59 E HN 0.586 nan 8.360 nan 0.000 0.451 60 M N 0.030 119.502 119.600 -0.213 0.000 2.082 60 M HA -0.126 4.469 4.480 0.192 0.000 0.258 60 M C 2.030 178.280 176.300 -0.082 0.000 1.069 60 M CA 2.330 57.564 55.300 -0.110 0.000 1.102 60 M CB -0.722 31.844 32.600 -0.056 0.000 1.336 60 M HN 0.175 nan 8.290 nan 0.000 0.404 61 G N -0.370 108.388 108.800 -0.071 0.000 2.421 61 G HA2 -0.237 3.838 3.960 0.192 0.000 0.216 61 G HA3 -0.237 3.838 3.960 0.192 0.000 0.216 61 G C 1.219 176.167 174.900 0.081 0.000 1.171 61 G CA 1.070 46.181 45.100 0.019 0.000 0.775 61 G HN 0.684 nan 8.290 nan 0.000 0.543 62 F N 1.384 121.389 119.950 0.091 0.000 2.325 62 F HA 0.442 5.084 4.527 0.192 0.000 0.299 62 F C 2.524 178.382 175.800 0.097 0.000 1.090 62 F CA 0.346 58.393 58.000 0.079 0.000 1.392 62 F CB -0.735 38.294 39.000 0.049 0.000 1.053 62 F HN 0.200 nan 8.300 nan 0.000 0.521 63 A N 1.487 124.309 122.820 0.003 0.000 1.898 63 A HA 0.104 4.539 4.320 0.192 0.000 0.216 63 A C 2.500 180.220 177.584 0.227 0.000 1.181 63 A CA 1.500 53.661 52.037 0.206 0.000 0.620 63 A CB -1.695 17.459 19.000 0.256 0.000 0.819 63 A HN 0.509 nan 8.150 nan 0.000 0.442 64 G N -0.008 108.879 108.800 0.145 0.000 2.418 64 G HA2 -0.181 3.895 3.960 0.192 0.000 0.217 64 G HA3 -0.181 3.895 3.960 0.192 0.000 0.217 64 G C 1.532 176.516 174.900 0.140 0.000 1.158 64 G CA 1.086 46.267 45.100 0.136 0.000 0.771 64 G HN 0.458 nan 8.290 nan 0.000 0.545 65 I N 1.366 122.028 120.570 0.152 0.000 2.163 65 I HA -0.212 4.073 4.170 0.192 0.000 0.243 65 I C 3.307 179.530 176.117 0.177 0.000 1.085 65 I CA 1.031 62.425 61.300 0.157 0.000 1.347 65 I CB -0.189 37.915 38.000 0.173 0.000 1.044 65 I HN 0.253 nan 8.210 nan 0.000 0.408 66 A N 0.281 123.213 122.820 0.186 0.000 1.908 66 A HA -0.178 4.258 4.320 0.192 0.000 0.218 66 A C 2.406 180.040 177.584 0.082 0.000 1.181 66 A CA 1.956 54.066 52.037 0.123 0.000 0.627 66 A CB -1.013 17.995 19.000 0.013 0.000 0.818 66 A HN 0.261 nan 8.150 nan 0.000 0.445 67 V N -0.150 119.835 119.914 0.117 0.000 2.343 67 V HA -0.174 4.061 4.120 0.192 0.000 0.247 67 V C 2.795 178.950 176.094 0.102 0.000 1.051 67 V CA 1.942 64.311 62.300 0.115 0.000 1.036 67 V CB -1.442 30.491 31.823 0.183 0.000 0.654 67 V HN 0.623 nan 8.190 nan 0.000 0.451 68 G N -0.379 108.487 108.800 0.109 0.000 2.418 68 G HA2 -0.194 3.882 3.960 0.192 0.000 0.217 68 G HA3 -0.194 3.882 3.960 0.192 0.000 0.217 68 G C 1.798 176.755 174.900 0.095 0.000 1.158 68 G CA 0.994 46.150 45.100 0.093 0.000 0.771 68 G HN 0.597 nan 8.290 nan 0.000 0.545 69 A N 1.279 124.176 122.820 0.127 0.000 1.917 69 A HA 0.136 4.572 4.320 0.192 0.000 0.219 69 A C 2.822 180.489 177.584 0.138 0.000 1.182 69 A CA 2.519 54.650 52.037 0.157 0.000 0.633 69 A CB -0.852 18.347 19.000 0.333 0.000 0.819 69 A HN 0.831 nan 8.150 nan 0.000 0.448 70 A N -0.615 122.268 122.820 0.106 0.000 1.877 70 A HA -0.140 4.295 4.320 0.192 0.000 0.216 70 A C 2.271 179.887 177.584 0.053 0.000 1.186 70 A CA 1.865 53.935 52.037 0.055 0.000 0.620 70 A CB -0.577 18.422 19.000 -0.000 0.000 0.822 70 A HN 0.533 nan 8.150 nan 0.000 0.443 71 M N -0.519 119.118 119.600 0.063 0.000 2.149 71 M HA -0.174 4.421 4.480 0.192 0.000 0.261 71 M C 2.162 178.495 176.300 0.055 0.000 1.064 71 M CA 1.490 56.827 55.300 0.063 0.000 1.102 71 M CB -0.360 32.281 32.600 0.069 0.000 1.369 71 M HN 0.466 nan 8.290 nan 0.000 0.408 72 A N -0.526 122.327 122.820 0.055 0.000 2.259 72 A HA 0.378 4.813 4.320 0.192 0.000 0.208 72 A C 1.587 179.195 177.584 0.041 0.000 1.201 72 A CA 0.838 52.901 52.037 0.044 0.000 0.824 72 A CB -0.657 18.366 19.000 0.038 0.000 0.838 72 A HN 0.680 nan 8.150 nan 0.000 0.485 73 G N -1.636 107.192 108.800 0.047 0.000 2.184 73 G HA2 -0.171 3.904 3.960 0.192 0.000 0.206 73 G HA3 -0.171 3.904 3.960 0.192 0.000 0.206 73 G C 0.185 175.116 174.900 0.051 0.000 0.995 73 G CA 0.086 45.210 45.100 0.040 0.000 0.651 73 G HN 0.361 nan 8.290 nan 0.000 0.511 74 L N -0.439 120.835 121.223 0.086 0.000 2.490 74 L HA 0.633 5.089 4.340 0.192 0.000 0.245 74 L C 1.161 178.106 176.870 0.125 0.000 1.185 74 L CA -0.700 54.227 54.840 0.146 0.000 0.813 74 L CB 0.477 42.699 42.059 0.272 0.000 1.233 74 L HN 0.046 nan 8.230 nan 0.000 0.489 75 R N 1.148 121.732 120.500 0.139 0.000 2.651 75 R HA 0.276 4.731 4.340 0.192 0.000 0.282 75 R C -2.501 173.683 176.300 -0.194 0.000 1.565 75 R CA -1.573 54.516 56.100 -0.018 0.000 1.661 75 R CB 0.570 30.854 30.300 -0.027 0.000 1.189 75 R HN 0.327 nan 8.270 nan 0.000 0.621 76 P HA 0.092 nan 4.420 nan 0.000 0.271 76 P C -0.292 176.637 177.300 -0.619 0.000 1.216 76 P CA 0.096 62.648 63.100 -0.913 0.000 0.776 76 P CB 1.147 32.392 31.700 -0.758 0.000 0.881 77 I N 2.872 123.058 120.570 -0.639 0.000 2.359 77 I HA 0.213 4.499 4.170 0.192 0.000 0.284 77 I C 0.434 176.315 176.117 -0.393 0.000 1.018 77 I CA -0.687 60.363 61.300 -0.417 0.000 1.173 77 I CB 1.069 38.901 38.000 -0.279 0.000 1.326 77 I HN 0.300 nan 8.210 nan 0.000 0.462 78 C N 6.941 126.011 119.300 -0.383 0.000 2.255 78 C HA 0.358 4.933 4.460 0.192 0.000 0.326 78 C C 0.234 175.045 174.990 -0.299 0.000 1.258 78 C CA -0.292 58.538 59.018 -0.312 0.000 1.676 78 C CB 0.114 27.680 27.740 -0.292 0.000 2.314 78 C HN 0.841 nan 8.230 nan 0.000 0.509 79 E N 4.663 124.710 120.200 -0.254 0.000 2.175 79 E HA 0.480 4.945 4.350 0.192 0.000 0.278 79 E C -1.365 175.111 176.600 -0.207 0.000 0.969 79 E CA -0.416 55.871 56.400 -0.189 0.000 0.796 79 E CB 0.732 30.386 29.700 -0.076 0.000 1.104 79 E HN 0.646 nan 8.360 nan 0.000 0.395 80 F N 3.739 123.687 119.950 -0.004 0.000 2.421 80 F HA 0.255 4.898 4.527 0.192 0.000 0.337 80 F C 1.332 177.155 175.800 0.038 0.000 1.105 80 F CA -0.653 57.345 58.000 -0.004 0.000 1.049 80 F CB 1.334 40.099 39.000 -0.393 0.000 1.139 80 F HN 0.596 nan 8.300 nan 0.000 0.479 81 M N 0.967 120.829 119.600 0.436 0.000 2.117 81 M HA -0.095 4.500 4.480 0.192 0.000 0.262 81 M C 0.438 176.954 176.300 0.362 0.000 1.065 81 M CA 1.720 57.276 55.300 0.426 0.000 1.114 81 M CB 0.030 32.944 32.600 0.524 0.000 1.361 81 M HN 0.762 nan 8.290 nan 0.000 0.408 82 T N -4.257 110.334 114.554 0.061 0.000 2.883 82 T HA 0.323 4.788 4.350 0.192 0.000 0.296 82 T C 0.044 174.504 174.700 -0.400 0.000 1.117 82 T CA -0.861 61.118 62.100 -0.201 0.000 1.006 82 T CB 0.661 69.284 68.868 -0.410 0.000 1.191 82 T HN 0.124 nan 8.240 nan 0.000 0.508 83 F N 1.170 120.990 119.950 -0.217 0.000 2.502 83 F HA 0.066 4.710 4.527 0.194 0.000 0.298 83 F C 2.400 177.744 175.800 -0.759 0.000 1.111 83 F CA 0.478 58.247 58.000 -0.386 0.000 1.445 83 F CB -0.318 38.562 39.000 -0.199 0.000 1.081 83 F HN 0.567 nan 8.300 nan 0.000 0.558 84 N N 0.235 118.685 118.700 -0.417 0.000 2.094 84 N HA -0.226 4.629 4.740 0.192 0.000 0.191 84 N C 1.546 176.837 175.510 -0.365 0.000 1.023 84 N CA 1.569 54.403 53.050 -0.360 0.000 0.857 84 N CB -0.590 37.598 38.487 -0.498 0.000 1.013 84 N HN 0.241 nan 8.380 nan 0.000 0.426 85 F N 1.313 121.114 119.950 -0.248 0.000 2.661 85 F HA 0.053 4.696 4.527 0.193 0.000 0.298 85 F C 2.548 178.057 175.800 -0.486 0.000 1.137 85 F CA 0.002 57.855 58.000 -0.245 0.000 1.454 85 F CB -1.187 37.760 39.000 -0.088 0.000 1.103 85 F HN 0.019 nan 8.300 nan 0.000 0.577 86 S N -0.416 114.831 115.700 -0.756 0.000 2.474 86 S HA -0.186 4.399 4.470 0.192 0.000 0.235 86 S C 1.888 176.130 174.600 -0.596 0.000 0.997 86 S CA 0.615 58.052 58.200 -1.271 0.000 0.949 86 S CB -0.666 61.737 63.200 -1.328 0.000 0.766 86 S HN 0.399 nan 8.310 nan 0.000 0.517 87 M N 1.041 120.418 119.600 -0.371 0.000 2.159 87 M HA -0.131 4.464 4.480 0.192 0.000 0.263 87 M C 2.557 178.807 176.300 -0.083 0.000 1.063 87 M CA 1.509 56.739 55.300 -0.117 0.000 1.110 87 M CB -0.510 32.121 32.600 0.053 0.000 1.374 87 M HN 0.467 nan 8.290 nan 0.000 0.411 88 Q N -0.513 119.223 119.800 -0.107 0.000 2.226 88 Q HA -0.109 4.347 4.340 0.192 0.000 0.204 88 Q C 1.614 177.555 176.000 -0.099 0.000 0.975 88 Q CA 1.471 57.227 55.803 -0.078 0.000 0.866 88 Q CB -0.067 28.628 28.738 -0.071 0.000 0.915 88 Q HN 0.557 nan 8.270 nan 0.000 0.440 89 A N -0.104 122.616 122.820 -0.167 0.000 2.390 89 A HA 0.153 4.588 4.320 0.192 0.000 0.232 89 A C 1.570 179.092 177.584 -0.103 0.000 1.233 89 A CA -0.325 51.640 52.037 -0.120 0.000 0.907 89 A CB -0.045 18.912 19.000 -0.071 0.000 0.967 89 A HN 0.324 nan 8.150 nan 0.000 0.512 90 I N -0.177 120.327 120.570 -0.109 0.000 2.454 90 I HA -0.229 4.056 4.170 0.192 0.000 0.254 90 I C 1.871 177.974 176.117 -0.023 0.000 1.156 90 I CA 1.972 63.239 61.300 -0.056 0.000 1.433 90 I CB 0.062 38.041 38.000 -0.034 0.000 1.082 90 I HN 0.469 nan 8.210 nan 0.000 0.432 91 D N -0.205 120.181 120.400 -0.023 0.000 2.178 91 D HA -0.236 4.519 4.640 0.192 0.000 0.201 91 D C 2.133 178.446 176.300 0.022 0.000 0.980 91 D CA 1.114 55.111 54.000 -0.004 0.000 0.842 91 D CB 0.170 40.968 40.800 -0.004 0.000 0.948 91 D HN 0.304 nan 8.370 nan 0.000 0.472 92 Q N -0.120 119.696 119.800 0.028 0.000 2.123 92 Q HA -0.064 4.391 4.340 0.192 0.000 0.199 92 Q C 2.483 178.539 176.000 0.093 0.000 0.966 92 Q CA 0.652 56.501 55.803 0.075 0.000 0.845 92 Q CB -0.184 28.616 28.738 0.103 0.000 0.907 92 Q HN 0.328 nan 8.270 nan 0.000 0.439 93 V N 1.175 121.084 119.914 -0.008 0.000 2.343 93 V HA -0.226 4.009 4.120 0.192 0.000 0.247 93 V C 2.228 178.380 176.094 0.097 0.000 1.051 93 V CA 1.340 63.598 62.300 -0.070 0.000 1.036 93 V CB -0.374 31.304 31.823 -0.242 0.000 0.654 93 V HN 0.238 nan 8.190 nan 0.000 0.451 94 I N -0.107 120.512 120.570 0.083 0.000 2.385 94 I HA -0.002 4.283 4.170 0.192 0.000 0.244 94 I C 2.112 178.273 176.117 0.073 0.000 1.089 94 I CA 1.232 62.583 61.300 0.084 0.000 1.410 94 I CB -1.333 36.692 38.000 0.042 0.000 1.117 94 I HN 0.304 nan 8.210 nan 0.000 0.429 95 N N 0.532 119.267 118.700 0.058 0.000 2.368 95 N HA -0.012 4.843 4.740 0.192 0.000 0.176 95 N C 1.934 177.490 175.510 0.077 0.000 1.021 95 N CA 0.882 53.965 53.050 0.055 0.000 0.888 95 N CB 0.193 38.700 38.487 0.033 0.000 0.995 95 N HN 0.135 nan 8.380 nan 0.000 0.437 96 S N -0.036 115.720 115.700 0.093 0.000 2.439 96 S HA 0.215 4.800 4.470 0.192 0.000 0.224 96 S C 1.771 176.453 174.600 0.136 0.000 1.029 96 S CA 0.645 58.910 58.200 0.108 0.000 0.946 96 S CB 0.348 63.615 63.200 0.113 0.000 0.797 96 S HN 0.427 nan 8.310 nan 0.000 0.504 97 A N 1.483 124.404 122.820 0.168 0.000 1.919 97 A HA 0.627 5.062 4.320 0.192 0.000 0.211 97 A C 2.249 179.936 177.584 0.171 0.000 1.310 97 A CA 0.831 52.986 52.037 0.196 0.000 0.651 97 A CB -1.316 17.869 19.000 0.309 0.000 0.996 97 A HN 0.406 nan 8.150 nan 0.000 0.479 98 A N 0.224 123.144 122.820 0.167 0.000 1.908 98 A HA -0.189 4.246 4.320 0.192 0.000 0.218 98 A C 2.026 179.689 177.584 0.131 0.000 1.181 98 A CA 2.061 54.182 52.037 0.141 0.000 0.627 98 A CB -0.461 18.613 19.000 0.124 0.000 0.818 98 A HN 0.522 nan 8.150 nan 0.000 0.445 99 K N -1.283 119.191 120.400 0.122 0.000 2.361 99 K HA 0.041 4.476 4.320 0.192 0.000 0.196 99 K C 1.763 178.471 176.600 0.180 0.000 1.039 99 K CA 0.988 57.352 56.287 0.128 0.000 1.001 99 K CB -0.017 32.535 32.500 0.088 0.000 0.795 99 K HN 0.407 nan 8.250 nan 0.000 0.495 100 T N 0.489 115.144 114.554 0.170 0.000 2.821 100 T HA -0.164 4.301 4.350 0.192 0.000 0.267 100 T C 1.380 176.193 174.700 0.189 0.000 1.046 100 T CA 0.990 63.185 62.100 0.158 0.000 1.139 100 T CB -0.292 68.661 68.868 0.140 0.000 0.871 100 T HN 0.231 nan 8.240 nan 0.000 0.454 101 Y N 0.568 120.927 120.300 0.098 0.000 2.181 101 Y HA -0.188 4.477 4.550 0.191 0.000 0.288 101 Y C 2.169 178.122 175.900 0.089 0.000 1.146 101 Y CA 0.920 59.069 58.100 0.081 0.000 1.164 101 Y CB -0.482 38.026 38.460 0.079 0.000 0.982 101 Y HN 0.305 nan 8.280 nan 0.000 0.515 102 Y N -0.456 119.878 120.300 0.056 0.000 2.184 102 Y HA -0.225 4.441 4.550 0.193 0.000 0.290 102 Y C 2.385 178.253 175.900 -0.052 0.000 1.129 102 Y CA 1.926 60.013 58.100 -0.022 0.000 1.144 102 Y CB -0.362 38.118 38.460 0.034 0.000 0.995 102 Y HN 0.080 nan 8.280 nan 0.000 0.513 103 M N -0.511 119.170 119.600 0.135 0.000 2.159 103 M HA -0.199 4.396 4.480 0.192 0.000 0.263 103 M C 2.238 178.496 176.300 -0.071 0.000 1.063 103 M CA 2.023 57.352 55.300 0.048 0.000 1.110 103 M CB -0.445 32.210 32.600 0.092 0.000 1.374 103 M HN 0.443 nan 8.290 nan 0.000 0.411 104 S N -0.357 115.294 115.700 -0.082 0.000 2.607 104 S HA 0.110 4.695 4.470 0.192 0.000 0.224 104 S C 1.411 175.893 174.600 -0.196 0.000 0.969 104 S CA 0.499 58.634 58.200 -0.108 0.000 0.927 104 S CB -0.657 62.505 63.200 -0.062 0.000 0.772 104 S HN 0.691 nan 8.310 nan 0.000 0.533 105 G N 0.682 109.306 108.800 -0.294 0.000 2.249 105 G HA2 0.097 4.173 3.960 0.192 0.000 0.273 105 G HA3 0.097 4.173 3.960 0.192 0.000 0.273 105 G C 0.980 175.634 174.900 -0.411 0.000 1.036 105 G CA 0.267 45.163 45.100 -0.340 0.000 0.824 105 G HN 1.893 nan 8.290 nan 0.000 0.504 106 G N -2.114 106.268 108.800 -0.698 0.000 2.132 106 G HA2 -0.168 3.907 3.960 0.192 0.000 0.234 106 G HA3 -0.168 3.907 3.960 0.192 0.000 0.234 106 G C 0.905 175.484 174.900 -0.535 0.000 0.989 106 G CA 0.684 45.100 45.100 -1.139 0.000 0.676 106 G HN 0.972 nan 8.290 nan 0.000 0.522 107 L N -0.943 120.109 121.223 -0.285 0.000 2.357 107 L HA 0.305 4.760 4.340 0.192 0.000 0.211 107 L C 1.292 178.208 176.870 0.078 0.000 1.075 107 L CA 1.410 56.218 54.840 -0.053 0.000 0.830 107 L CB 0.045 42.072 42.059 -0.054 0.000 0.996 107 L HN 0.441 nan 8.230 nan 0.000 0.467 108 Q N 1.471 121.345 119.800 0.123 0.000 2.454 108 Q HA 0.358 4.813 4.340 0.192 0.000 0.255 108 Q C -2.507 173.682 176.000 0.316 0.000 1.034 108 Q CA -2.098 53.812 55.803 0.178 0.000 0.736 108 Q CB 1.630 30.433 28.738 0.109 0.000 1.210 108 Q HN -0.014 nan 8.270 nan 0.000 0.500 109 P HA 0.257 nan 4.420 nan 0.000 0.278 109 P C -0.904 176.437 177.300 0.068 0.000 1.258 109 P CA -0.523 62.652 63.100 0.125 0.000 0.811 109 P CB 1.219 32.884 31.700 -0.057 0.000 1.063 110 V N 1.376 121.303 119.914 0.021 0.000 2.383 110 V HA 0.214 4.449 4.120 0.192 0.000 0.264 110 V C -2.241 173.838 176.094 -0.024 0.000 1.001 110 V CA -1.398 60.919 62.300 0.027 0.000 0.828 110 V CB 1.227 33.095 31.823 0.074 0.000 1.069 110 V HN 0.501 nan 8.190 nan 0.000 0.451 111 P HA 0.296 nan 4.420 nan 0.000 0.244 111 P C -0.338 176.889 177.300 -0.122 0.000 1.769 111 P CA 0.255 63.309 63.100 -0.077 0.000 1.102 111 P CB 0.888 32.551 31.700 -0.062 0.000 1.937 112 I N 2.168 122.637 120.570 -0.169 0.000 2.493 112 I HA 0.369 4.654 4.170 0.192 0.000 0.298 112 I C -0.899 174.984 176.117 -0.390 0.000 0.998 112 I CA -1.153 59.945 61.300 -0.337 0.000 1.137 112 I CB 2.162 39.888 38.000 -0.458 0.000 1.310 112 I HN -0.164 nan 8.210 nan 0.000 0.445 113 V N 7.447 127.094 119.914 -0.445 0.000 2.417 113 V HA 0.405 4.640 4.120 0.192 0.000 0.291 113 V C -0.744 175.056 176.094 -0.490 0.000 1.024 113 V CA -0.424 61.673 62.300 -0.339 0.000 0.861 113 V CB 1.265 32.976 31.823 -0.187 0.000 0.985 113 V HN 0.439 nan 8.190 nan 0.000 0.436 114 F N 5.015 124.969 119.950 0.006 0.000 2.404 114 F HA 0.774 5.416 4.527 0.192 0.000 0.354 114 F C 0.579 176.507 175.800 0.214 0.000 1.122 114 F CA -0.598 57.433 58.000 0.051 0.000 1.080 114 F CB 1.228 40.364 39.000 0.227 0.000 1.131 114 F HN 0.531 nan 8.300 nan 0.000 0.471 115 R N 1.467 122.144 120.500 0.295 0.000 2.799 115 R HA 0.998 5.453 4.340 0.192 0.000 0.270 115 R C -0.719 175.752 176.300 0.284 0.000 1.010 115 R CA -1.347 54.972 56.100 0.365 0.000 0.916 115 R CB 2.251 32.666 30.300 0.192 0.000 1.228 115 R HN 0.860 nan 8.270 nan 0.000 0.469 116 G N 0.386 109.451 108.800 0.442 0.000 2.336 116 G HA2 0.265 4.340 3.960 0.192 0.000 0.300 116 G HA3 0.265 4.340 3.960 0.192 0.000 0.300 116 G C -3.259 171.914 174.900 0.454 0.000 1.375 116 G CA -1.049 44.251 45.100 0.333 0.000 0.885 116 G HN 0.473 nan 8.290 nan 0.000 0.599 117 P HA 0.289 nan 4.420 nan 0.000 0.281 117 P C -0.818 176.617 177.300 0.225 0.000 1.249 117 P CA -0.484 62.696 63.100 0.133 0.000 0.810 117 P CB 1.502 33.111 31.700 -0.153 0.000 1.008 118 N N 0.051 118.825 118.700 0.124 0.000 2.277 118 N HA 0.466 5.321 4.740 0.192 0.000 0.286 118 N C -0.146 175.376 175.510 0.019 0.000 1.140 118 N CA 0.070 53.215 53.050 0.158 0.000 0.799 118 N CB 1.944 40.487 38.487 0.093 0.000 1.596 118 N HN 0.678 nan 8.380 nan 0.000 0.473 119 G N 1.029 109.819 108.800 -0.015 0.000 2.584 119 G HA2 0.002 4.077 3.960 0.192 0.000 0.229 119 G HA3 0.002 4.077 3.960 0.192 0.000 0.229 119 G C -0.463 174.374 174.900 -0.104 0.000 1.320 119 G CA -0.173 44.855 45.100 -0.120 0.000 0.891 119 G HN 0.919 nan 8.290 nan 0.000 0.573 120 A N -0.622 122.133 122.820 -0.108 0.000 2.322 120 A HA 0.874 5.309 4.320 0.192 0.000 0.269 120 A C 0.853 178.411 177.584 -0.043 0.000 1.094 120 A CA 1.411 53.407 52.037 -0.068 0.000 0.807 120 A CB 1.295 20.256 19.000 -0.064 0.000 1.047 120 A HN 2.281 nan 8.150 nan 0.000 0.487 121 S N -0.463 115.232 115.700 -0.008 0.000 4.163 121 S HA 0.760 5.345 4.470 0.192 0.000 0.246 121 S C -0.574 174.042 174.600 0.026 0.000 1.069 121 S CA 0.261 58.462 58.200 0.001 0.000 1.544 121 S CB 0.733 63.947 63.200 0.023 0.000 1.166 121 S HN 1.921 nan 8.310 nan 0.000 0.747 122 A N -0.065 122.785 122.820 0.049 0.000 2.323 122 A HA 0.632 5.067 4.320 0.192 0.000 0.305 122 A C 0.650 178.276 177.584 0.070 0.000 1.275 122 A CA 0.064 52.127 52.037 0.044 0.000 0.804 122 A CB -0.217 18.805 19.000 0.037 0.000 1.152 122 A HN 2.047 nan 8.150 nan 0.000 0.487 123 G N 1.169 110.008 108.800 0.065 0.000 2.147 123 G HA2 -0.163 3.913 3.960 0.192 0.000 0.244 123 G HA3 -0.163 3.913 3.960 0.192 0.000 0.244 123 G C 0.825 175.895 174.900 0.284 0.000 1.005 123 G CA 0.894 46.071 45.100 0.129 0.000 0.713 123 G HN 2.071 nan 8.290 nan 0.000 0.515 124 V N -3.457 116.567 119.914 0.184 0.000 3.623 124 V HA 0.623 4.858 4.120 0.192 0.000 0.271 124 V C 1.561 177.748 176.094 0.155 0.000 1.248 124 V CA 0.954 63.339 62.300 0.143 0.000 1.156 124 V CB -0.559 31.348 31.823 0.140 0.000 0.870 124 V HN 2.506 nan 8.190 nan 0.000 0.453 125 A N 0.384 123.328 122.820 0.208 0.000 6.365 125 A HA 0.051 4.486 4.320 0.192 0.000 0.240 125 A C 1.570 179.275 177.584 0.202 0.000 2.238 125 A CA 1.107 53.265 52.037 0.203 0.000 0.699 125 A CB -2.036 17.062 19.000 0.163 0.000 0.959 125 A HN 1.891 nan 8.150 nan 0.000 0.362 126 A N -1.989 120.945 122.820 0.190 0.000 1.930 126 A HA -0.001 4.435 4.320 0.192 0.000 0.217 126 A C 1.820 179.517 177.584 0.188 0.000 1.175 126 A CA 2.169 54.317 52.037 0.184 0.000 0.627 126 A CB -0.508 18.591 19.000 0.165 0.000 0.815 126 A HN 0.801 nan 8.150 nan 0.000 0.443 127 Q N -1.526 118.417 119.800 0.239 0.000 2.451 127 Q HA -0.033 4.422 4.340 0.192 0.000 0.206 127 Q C 0.381 176.362 176.000 -0.030 0.000 0.947 127 Q CA 0.737 56.632 55.803 0.154 0.000 0.937 127 Q CB 0.075 28.920 28.738 0.178 0.000 1.025 127 Q HN 0.871 nan 8.270 nan 0.000 0.511 128 H N -2.125 117.004 119.070 0.097 0.000 2.784 128 H HA 0.267 4.938 4.556 0.192 0.000 0.273 128 H C 0.587 175.917 175.328 0.003 0.000 1.112 128 H CA -0.093 55.991 56.048 0.059 0.000 1.162 128 H CB 1.082 30.916 29.762 0.121 0.000 1.586 128 H HN -0.034 nan 8.280 nan 0.000 0.548 129 S N -0.285 115.444 115.700 0.048 0.000 2.629 129 S HA 0.054 4.640 4.470 0.192 0.000 0.236 129 S C 0.607 175.078 174.600 -0.215 0.000 1.010 129 S CA -0.349 57.829 58.200 -0.037 0.000 0.981 129 S CB 0.648 63.845 63.200 -0.006 0.000 0.919 129 S HN 0.385 nan 8.310 nan 0.000 0.514 130 Q N 1.678 121.305 119.800 -0.289 0.000 2.313 130 Q HA 0.210 4.665 4.340 0.192 0.000 0.266 130 Q C -0.404 175.184 176.000 -0.685 0.000 0.989 130 Q CA -0.065 55.299 55.803 -0.732 0.000 0.890 130 Q CB 0.559 28.778 28.738 -0.865 0.000 1.200 130 Q HN 0.442 nan 8.270 nan 0.000 0.396 131 C N 4.926 123.701 119.300 -0.875 0.000 2.388 131 C HA 0.422 4.998 4.460 0.192 0.000 0.362 131 C C 0.100 174.618 174.990 -0.787 0.000 1.266 131 C CA -0.490 58.202 59.018 -0.544 0.000 2.028 131 C CB -0.604 26.915 27.740 -0.369 0.000 2.440 131 C HN 0.994 nan 8.230 nan 0.000 0.547 132 F N 3.894 123.705 119.950 -0.232 0.000 2.683 132 F HA 0.299 4.942 4.527 0.193 0.000 0.306 132 F C 1.903 177.702 175.800 -0.000 0.000 1.102 132 F CA 0.436 58.329 58.000 -0.178 0.000 1.244 132 F CB -0.246 38.743 39.000 -0.019 0.000 1.029 132 F HN 0.775 nan 8.300 nan 0.000 0.545 133 A N 0.661 123.520 122.820 0.065 0.000 1.865 133 A HA -0.160 4.275 4.320 0.192 0.000 0.217 133 A C 2.458 180.096 177.584 0.090 0.000 1.191 133 A CA 2.239 54.297 52.037 0.035 0.000 0.623 133 A CB -1.049 17.872 19.000 -0.132 0.000 0.826 133 A HN 0.317 nan 8.150 nan 0.000 0.444 134 A N -1.997 120.875 122.820 0.087 0.000 1.897 134 A HA -0.057 4.378 4.320 0.192 0.000 0.215 134 A C 1.919 179.660 177.584 0.261 0.000 1.181 134 A CA 1.394 53.523 52.037 0.153 0.000 0.620 134 A CB -0.796 18.297 19.000 0.154 0.000 0.821 134 A HN 0.684 nan 8.150 nan 0.000 0.443 135 W N -0.650 120.633 121.300 -0.028 0.000 2.315 135 W HA -0.183 4.590 4.660 0.189 0.000 0.323 135 W C 2.228 178.702 176.519 -0.075 0.000 1.233 135 W CA 1.651 58.937 57.345 -0.098 0.000 1.267 135 W CB -1.372 28.001 29.460 -0.145 0.000 1.160 135 W HN 0.491 nan 8.180 nan 0.000 0.474 136 Y N -0.532 119.967 120.300 0.332 0.000 2.263 136 Y HA -0.019 4.646 4.550 0.192 0.000 0.292 136 Y C 2.645 178.622 175.900 0.128 0.000 1.130 136 Y CA 1.533 59.740 58.100 0.179 0.000 1.179 136 Y CB -1.334 37.184 38.460 0.096 0.000 0.998 136 Y HN -0.041 nan 8.280 nan 0.000 0.532 137 G N -1.521 107.434 108.800 0.259 0.000 2.479 137 G HA2 -0.340 3.735 3.960 0.192 0.000 0.220 137 G HA3 -0.340 3.735 3.960 0.192 0.000 0.220 137 G C 1.334 176.330 174.900 0.160 0.000 1.115 137 G CA 1.222 46.417 45.100 0.158 0.000 0.757 137 G HN 0.484 nan 8.290 nan 0.000 0.560 138 H N -0.643 118.469 119.070 0.071 0.000 2.491 138 H HA 0.075 4.745 4.556 0.190 0.000 0.290 138 H C 0.416 175.747 175.328 0.005 0.000 1.050 138 H CA 0.196 56.259 56.048 0.025 0.000 1.309 138 H CB -0.203 29.554 29.762 -0.009 0.000 1.392 138 H HN 0.224 nan 8.280 nan 0.000 0.554 139 C N 3.344 122.667 119.300 0.040 0.000 2.255 139 C HA 0.341 4.916 4.460 0.192 0.000 0.326 139 C C -2.168 172.805 174.990 -0.027 0.000 1.258 139 C CA -1.633 57.373 59.018 -0.019 0.000 1.676 139 C CB 0.987 28.775 27.740 0.081 0.000 2.314 139 C HN 0.391 nan 8.230 nan 0.000 0.509 140 P HA 0.329 nan 4.420 nan 0.000 0.271 140 P C 0.915 178.200 177.300 -0.025 0.000 1.218 140 P CA 1.361 64.416 63.100 -0.075 0.000 0.780 140 P CB 0.534 32.145 31.700 -0.148 0.000 0.901 141 G N 1.038 109.843 108.800 0.008 0.000 2.232 141 G HA2 -0.187 3.888 3.960 0.192 0.000 0.226 141 G HA3 -0.187 3.888 3.960 0.192 0.000 0.226 141 G C -0.171 174.774 174.900 0.075 0.000 0.996 141 G CA -0.392 44.742 45.100 0.057 0.000 0.626 141 G HN 0.450 nan 8.290 nan 0.000 0.509 142 L N 0.537 121.803 121.223 0.072 0.000 2.344 142 L HA 0.644 5.099 4.340 0.192 0.000 0.272 142 L C 0.282 177.188 176.870 0.060 0.000 1.035 142 L CA -0.875 54.019 54.840 0.090 0.000 0.807 142 L CB 1.653 43.788 42.059 0.127 0.000 1.237 142 L HN 0.018 nan 8.230 nan 0.000 0.442 143 K N 1.500 121.931 120.400 0.051 0.000 2.221 143 K HA 0.670 5.105 4.320 0.192 0.000 0.258 143 K C -1.432 175.184 176.600 0.027 0.000 0.944 143 K CA -0.659 55.645 56.287 0.029 0.000 0.823 143 K CB 2.517 35.024 32.500 0.012 0.000 1.113 143 K HN 0.202 nan 8.250 nan 0.000 0.431 144 V N 2.968 122.891 119.914 0.014 0.000 2.577 144 V HA 0.441 4.677 4.120 0.192 0.000 0.303 144 V C -0.494 175.587 176.094 -0.022 0.000 1.042 144 V CA -0.939 61.356 62.300 -0.007 0.000 0.872 144 V CB 1.552 33.386 31.823 0.019 0.000 0.998 144 V HN 0.628 nan 8.190 nan 0.000 0.423 145 V N 1.129 121.026 119.914 -0.028 0.000 3.040 145 V HA 0.936 5.171 4.120 0.192 0.000 0.312 145 V C -0.301 175.791 176.094 -0.003 0.000 1.115 145 V CA -0.650 61.643 62.300 -0.011 0.000 0.998 145 V CB 2.284 34.109 31.823 0.004 0.000 1.042 145 V HN 0.829 nan 8.190 nan 0.000 0.433 146 S N 3.352 119.075 115.700 0.037 0.000 2.413 146 S HA 0.509 5.094 4.470 0.192 0.000 0.170 146 S C -2.748 171.934 174.600 0.137 0.000 1.294 146 S CA -0.753 57.505 58.200 0.097 0.000 1.201 146 S CB 0.969 64.266 63.200 0.161 0.000 1.328 146 S HN 0.894 nan 8.310 nan 0.000 0.418 147 P HA 0.146 nan 4.420 nan 0.000 0.271 147 P C -0.042 177.361 177.300 0.171 0.000 1.218 147 P CA -0.260 62.913 63.100 0.123 0.000 0.780 147 P CB 0.709 32.463 31.700 0.090 0.000 0.901 148 W N 5.028 126.309 121.300 -0.032 0.000 2.924 148 W HA 0.021 4.798 4.660 0.195 0.000 0.273 148 W C 0.424 176.863 176.519 -0.134 0.000 1.046 148 W CA 1.180 58.483 57.345 -0.070 0.000 1.788 148 W CB -0.771 28.640 29.460 -0.082 0.000 1.127 148 W HN 0.384 nan 8.180 nan 0.000 0.571 149 N N -0.386 117.799 118.700 -0.858 0.000 2.725 149 N HA 0.200 5.055 4.740 0.192 0.000 0.312 149 N C 0.723 175.818 175.510 -0.691 0.000 1.295 149 N CA 0.306 52.397 53.050 -1.598 0.000 0.914 149 N CB 0.559 37.373 38.487 -2.788 0.000 1.177 149 N HN -0.054 nan 8.380 nan 0.000 0.601 150 S N -0.363 114.989 115.700 -0.581 0.000 2.355 150 S HA -0.104 4.481 4.470 0.192 0.000 0.222 150 S C 1.393 176.156 174.600 0.272 0.000 1.031 150 S CA 0.940 59.149 58.200 0.014 0.000 0.993 150 S CB -0.439 62.848 63.200 0.144 0.000 0.859 150 S HN 0.603 nan 8.310 nan 0.000 0.453 151 E N 0.947 121.255 120.200 0.179 0.000 2.049 151 E HA -0.212 4.253 4.350 0.192 0.000 0.198 151 E C 1.724 178.467 176.600 0.238 0.000 1.007 151 E CA 1.476 57.957 56.400 0.135 0.000 0.809 151 E CB -0.254 29.438 29.700 -0.012 0.000 0.749 151 E HN 0.374 nan 8.360 nan 0.000 0.450 152 D N 0.211 120.657 120.400 0.077 0.000 2.106 152 D HA -0.206 4.549 4.640 0.192 0.000 0.191 152 D C 1.837 178.197 176.300 0.100 0.000 0.997 152 D CA 1.606 55.654 54.000 0.080 0.000 0.834 152 D CB -0.458 40.370 40.800 0.047 0.000 0.956 152 D HN 0.213 nan 8.370 nan 0.000 0.448 153 A N 0.713 123.589 122.820 0.094 0.000 1.877 153 A HA -0.226 4.209 4.320 0.192 0.000 0.216 153 A C 2.091 179.765 177.584 0.149 0.000 1.186 153 A CA 2.077 54.182 52.037 0.113 0.000 0.620 153 A CB -0.545 18.520 19.000 0.109 0.000 0.822 153 A HN 0.210 nan 8.150 nan 0.000 0.443 154 K N -0.798 119.744 120.400 0.237 0.000 2.002 154 K HA -0.118 4.317 4.320 0.192 0.000 0.209 154 K C 2.058 178.781 176.600 0.205 0.000 1.048 154 K CA 1.589 58.047 56.287 0.284 0.000 0.930 154 K CB -0.614 32.172 32.500 0.476 0.000 0.714 154 K HN 0.370 nan 8.250 nan 0.000 0.438 155 G N 0.979 109.889 108.800 0.183 0.000 2.422 155 G HA2 -0.197 3.878 3.960 0.192 0.000 0.218 155 G HA3 -0.197 3.878 3.960 0.192 0.000 0.218 155 G C 1.487 176.296 174.900 -0.152 0.000 1.146 155 G CA 0.677 45.628 45.100 -0.248 0.000 0.769 155 G HN 0.222 nan 8.290 nan 0.000 0.547 156 L N -0.415 120.782 121.223 -0.043 0.000 2.072 156 L HA 0.089 4.544 4.340 0.192 0.000 0.205 156 L C 2.617 179.482 176.870 -0.008 0.000 1.079 156 L CA 0.253 55.078 54.840 -0.027 0.000 0.752 156 L CB -0.251 41.814 42.059 0.009 0.000 0.906 156 L HN 0.164 nan 8.230 nan 0.000 0.436 157 I N 0.140 120.725 120.570 0.024 0.000 2.226 157 I HA -0.293 3.992 4.170 0.192 0.000 0.245 157 I C 2.410 178.524 176.117 -0.005 0.000 1.100 157 I CA 1.686 62.999 61.300 0.022 0.000 1.374 157 I CB -0.155 37.873 38.000 0.048 0.000 1.057 157 I HN 0.104 nan 8.210 nan 0.000 0.413 158 K N -0.361 120.035 120.400 -0.007 0.000 2.026 158 K HA -0.116 4.319 4.320 0.192 0.000 0.208 158 K C 2.200 178.768 176.600 -0.052 0.000 1.048 158 K CA 1.776 58.048 56.287 -0.024 0.000 0.929 158 K CB -0.357 32.134 32.500 -0.016 0.000 0.713 158 K HN 0.228 nan 8.250 nan 0.000 0.439 159 S N 0.925 116.580 115.700 -0.075 0.000 2.382 159 S HA -0.166 4.419 4.470 0.192 0.000 0.228 159 S C 2.125 176.690 174.600 -0.057 0.000 1.027 159 S CA 1.241 59.396 58.200 -0.076 0.000 0.991 159 S CB -0.280 62.865 63.200 -0.091 0.000 0.823 159 S HN 0.443 nan 8.310 nan 0.000 0.469 160 A N 1.425 124.218 122.820 -0.046 0.000 1.902 160 A HA -0.064 4.371 4.320 0.192 0.000 0.217 160 A C 2.067 179.615 177.584 -0.060 0.000 1.181 160 A CA 1.269 53.280 52.037 -0.043 0.000 0.623 160 A CB -0.682 18.302 19.000 -0.026 0.000 0.818 160 A HN 0.496 nan 8.150 nan 0.000 0.443 161 I N -1.054 119.480 120.570 -0.060 0.000 2.252 161 I HA -0.232 4.054 4.170 0.192 0.000 0.245 161 I C 2.701 178.778 176.117 -0.066 0.000 1.102 161 I CA 1.188 62.444 61.300 -0.073 0.000 1.385 161 I CB -0.323 37.636 38.000 -0.067 0.000 1.064 161 I HN 0.274 nan 8.210 nan 0.000 0.414 162 R N 0.370 120.837 120.500 -0.055 0.000 2.152 162 R HA -0.092 4.364 4.340 0.192 0.000 0.232 162 R C 0.893 177.160 176.300 -0.055 0.000 1.117 162 R CA 0.484 56.553 56.100 -0.050 0.000 0.981 162 R CB -0.406 29.866 30.300 -0.046 0.000 0.870 162 R HN 0.400 nan 8.270 nan 0.000 0.451 163 D N 0.599 120.963 120.400 -0.060 0.000 2.423 163 D HA -0.054 4.702 4.640 0.192 0.000 0.238 163 D C -0.197 176.059 176.300 -0.073 0.000 1.142 163 D CA 0.493 54.456 54.000 -0.063 0.000 0.884 163 D CB 0.549 41.314 40.800 -0.057 0.000 1.199 163 D HN 0.139 nan 8.370 nan 0.000 0.438 164 N N 1.917 120.565 118.700 -0.086 0.000 2.314 164 N HA 0.046 4.901 4.740 0.192 0.000 0.200 164 N C -0.485 174.949 175.510 -0.125 0.000 1.135 164 N CA -0.233 52.755 53.050 -0.104 0.000 0.835 164 N CB 0.359 38.776 38.487 -0.118 0.000 0.989 164 N HN 0.298 nan 8.380 nan 0.000 0.478 165 N N 0.205 118.845 118.700 -0.100 0.000 2.469 165 N HA 0.379 5.234 4.740 0.192 0.000 0.286 165 N C -2.954 172.539 175.510 -0.029 0.000 1.275 165 N CA -1.456 51.550 53.050 -0.073 0.000 0.790 165 N CB 1.390 39.833 38.487 -0.073 0.000 1.446 165 N HN -0.242 nan 8.380 nan 0.000 0.501 166 P HA 0.188 nan 4.420 nan 0.000 0.276 166 P C -0.772 176.576 177.300 0.080 0.000 1.235 166 P CA -0.027 63.116 63.100 0.072 0.000 0.772 166 P CB 0.699 32.521 31.700 0.204 0.000 0.871 167 V N 5.127 125.074 119.914 0.055 0.000 2.444 167 V HA 0.245 4.481 4.120 0.192 0.000 0.294 167 V C 0.009 176.171 176.094 0.114 0.000 1.022 167 V CA -0.717 61.614 62.300 0.053 0.000 0.850 167 V CB 2.226 34.049 31.823 0.000 0.000 0.992 167 V HN 0.193 nan 8.190 nan 0.000 0.426 168 V N 5.779 125.743 119.914 0.083 0.000 2.383 168 V HA 0.381 4.616 4.120 0.192 0.000 0.275 168 V C -0.058 176.030 176.094 -0.010 0.000 1.036 168 V CA -0.469 61.860 62.300 0.047 0.000 0.889 168 V CB 1.743 33.417 31.823 -0.248 0.000 0.985 168 V HN 0.624 nan 8.190 nan 0.000 0.459 169 V N 7.010 126.976 119.914 0.086 0.000 2.294 169 V HA 0.368 4.603 4.120 0.192 0.000 0.272 169 V C -0.024 176.115 176.094 0.074 0.000 1.027 169 V CA -0.401 61.943 62.300 0.074 0.000 0.823 169 V CB 1.175 33.068 31.823 0.117 0.000 1.030 169 V HN 0.648 nan 8.190 nan 0.000 0.457 170 L N 5.421 126.601 121.223 -0.073 0.000 2.302 170 L HA 0.417 4.873 4.340 0.192 0.000 0.285 170 L C 0.755 177.653 176.870 0.047 0.000 1.090 170 L CA -0.002 54.758 54.840 -0.134 0.000 0.866 170 L CB 0.225 42.155 42.059 -0.216 0.000 1.244 170 L HN 0.649 nan 8.230 nan 0.000 0.435 171 E N 2.155 122.439 120.200 0.139 0.000 2.869 171 E HA 0.271 4.736 4.350 0.192 0.000 0.258 171 E C -0.438 176.134 176.600 -0.048 0.000 1.354 171 E CA -0.583 55.873 56.400 0.094 0.000 1.065 171 E CB 0.761 30.594 29.700 0.222 0.000 1.215 171 E HN 0.428 nan 8.360 nan 0.000 0.659 172 N N -0.175 118.371 118.700 -0.257 0.000 2.425 172 N HA -0.019 4.836 4.740 0.192 0.000 0.289 172 N C -0.029 175.026 175.510 -0.760 0.000 1.074 172 N CA -0.149 52.700 53.050 -0.336 0.000 0.905 172 N CB 1.274 39.664 38.487 -0.160 0.000 1.586 172 N HN 0.394 nan 8.380 nan 0.000 0.490 173 E N 3.316 123.102 120.200 -0.691 0.000 2.107 173 E HA -0.037 4.428 4.350 0.192 0.000 0.191 173 E C 1.029 177.382 176.600 -0.412 0.000 0.982 173 E CA 1.013 56.907 56.400 -0.844 0.000 0.809 173 E CB 0.143 29.490 29.700 -0.588 0.000 0.756 173 E HN 0.721 nan 8.360 nan 0.000 0.459 174 L N 0.205 121.287 121.223 -0.234 0.000 2.291 174 L HA -0.102 4.353 4.340 0.192 0.000 0.214 174 L C 2.413 179.256 176.870 -0.044 0.000 1.120 174 L CA 0.409 55.201 54.840 -0.080 0.000 0.799 174 L CB -0.229 41.807 42.059 -0.038 0.000 0.925 174 L HN 0.148 nan 8.230 nan 0.000 0.446 175 M N -1.832 117.710 119.600 -0.096 0.000 2.447 175 M HA -0.065 4.530 4.480 0.192 0.000 0.264 175 M C 2.063 178.420 176.300 0.094 0.000 1.095 175 M CA 1.018 56.326 55.300 0.013 0.000 1.125 175 M CB -0.768 31.843 32.600 0.018 0.000 1.389 175 M HN 0.121 nan 8.290 nan 0.000 0.459 176 Y N 0.797 121.113 120.300 0.027 0.000 2.151 176 Y HA -0.113 4.553 4.550 0.193 0.000 0.284 176 Y C 2.497 178.412 175.900 0.024 0.000 1.166 176 Y CA 1.433 59.550 58.100 0.029 0.000 1.163 176 Y CB -1.373 37.106 38.460 0.031 0.000 0.974 176 Y HN 0.278 nan 8.280 nan 0.000 0.511 177 G N -0.987 107.922 108.800 0.182 0.000 3.042 177 G HA2 0.222 4.297 3.960 0.192 0.000 0.212 177 G HA3 0.222 4.297 3.960 0.192 0.000 0.212 177 G C -0.103 174.805 174.900 0.014 0.000 1.166 177 G CA -0.071 45.080 45.100 0.086 0.000 0.767 177 G HN 0.047 nan 8.290 nan 0.000 0.546 178 V N 3.283 123.200 119.914 0.005 0.000 2.455 178 V HA 0.246 4.481 4.120 0.192 0.000 0.273 178 V C -1.724 174.233 176.094 -0.229 0.000 1.045 178 V CA -1.590 60.626 62.300 -0.140 0.000 0.976 178 V CB 1.494 33.231 31.823 -0.144 0.000 0.993 178 V HN 0.124 nan 8.190 nan 0.000 0.475 179 P HA 0.529 nan 4.420 nan 0.000 0.284 179 P C -1.253 175.726 177.300 -0.534 0.000 1.258 179 P CA -0.395 62.541 63.100 -0.274 0.000 0.824 179 P CB 1.055 32.649 31.700 -0.177 0.000 1.038 180 F N -1.028 118.870 119.950 -0.086 0.000 2.601 180 F HA 0.282 4.924 4.527 0.192 0.000 0.309 180 F C 0.631 176.439 175.800 0.014 0.000 1.089 180 F CA -1.081 56.886 58.000 -0.054 0.000 0.940 180 F CB 1.540 40.482 39.000 -0.097 0.000 1.273 180 F HN 0.198 nan 8.300 nan 0.000 0.450 181 E N 1.689 122.017 120.200 0.212 0.000 2.558 181 E HA 0.019 4.484 4.350 0.192 0.000 0.255 181 E C -1.563 175.191 176.600 0.257 0.000 0.968 181 E CA 0.584 57.087 56.400 0.171 0.000 0.939 181 E CB 0.071 29.840 29.700 0.114 0.000 0.921 181 E HN 0.352 nan 8.360 nan 0.000 0.477 182 F N 7.502 127.444 119.950 -0.014 0.000 2.347 182 F HA 0.383 5.025 4.527 0.192 0.000 0.366 182 F C -2.033 173.711 175.800 -0.093 0.000 1.107 182 F CA -2.806 55.154 58.000 -0.066 0.000 1.058 182 F CB 1.181 40.145 39.000 -0.061 0.000 1.236 182 F HN 0.400 nan 8.300 nan 0.000 0.456 183 P HA 0.159 nan 4.420 nan 0.000 0.271 183 P C -2.398 174.732 177.300 -0.284 0.000 1.218 183 P CA -1.320 61.647 63.100 -0.222 0.000 0.780 183 P CB 0.651 32.200 31.700 -0.253 0.000 0.901 184 P HA -0.159 nan 4.420 nan 0.000 0.221 184 P C 1.482 178.664 177.300 -0.198 0.000 1.145 184 P CA 1.221 64.240 63.100 -0.134 0.000 0.795 184 P CB -0.029 31.630 31.700 -0.069 0.000 0.775 185 E N -0.137 119.915 120.200 -0.248 0.000 2.110 185 E HA -0.194 4.271 4.350 0.192 0.000 0.193 185 E C 1.794 178.054 176.600 -0.566 0.000 0.988 185 E CA 1.410 57.656 56.400 -0.258 0.000 0.804 185 E CB -0.294 29.288 29.700 -0.197 0.000 0.745 185 E HN 0.135 nan 8.360 nan 0.000 0.458 186 A N 0.633 122.821 122.820 -1.053 0.000 1.970 186 A HA -0.130 4.305 4.320 0.192 0.000 0.216 186 A C 1.944 179.039 177.584 -0.815 0.000 1.170 186 A CA 0.791 51.779 52.037 -1.748 0.000 0.645 186 A CB -0.256 17.409 19.000 -2.225 0.000 0.816 186 A HN 0.252 nan 8.150 nan 0.000 0.447 187 Q N 0.223 119.757 119.800 -0.442 0.000 2.364 187 Q HA -0.005 4.450 4.340 0.192 0.000 0.207 187 Q C 1.042 177.045 176.000 0.006 0.000 0.970 187 Q CA 0.601 56.386 55.803 -0.031 0.000 0.888 187 Q CB -0.214 28.542 28.738 0.030 0.000 0.951 187 Q HN 0.494 nan 8.270 nan 0.000 0.469 188 S N 1.070 116.746 115.700 -0.040 0.000 2.568 188 S HA -0.027 4.558 4.470 0.192 0.000 0.282 188 S C 1.067 175.727 174.600 0.100 0.000 1.338 188 S CA -0.290 57.932 58.200 0.038 0.000 1.045 188 S CB 0.662 63.891 63.200 0.050 0.000 0.873 188 S HN 0.389 nan 8.310 nan 0.000 0.516 189 K N 2.322 122.773 120.400 0.086 0.000 2.504 189 K HA 0.019 4.454 4.320 0.192 0.000 0.195 189 K C -0.056 176.599 176.600 0.092 0.000 1.036 189 K CA 0.950 57.294 56.287 0.093 0.000 0.984 189 K CB 0.016 32.558 32.500 0.070 0.000 0.788 189 K HN 0.462 nan 8.250 nan 0.000 0.488 190 D N 0.521 120.979 120.400 0.097 0.000 2.349 190 D HA -0.001 4.755 4.640 0.192 0.000 0.214 190 D C -0.424 175.939 176.300 0.105 0.000 1.063 190 D CA -0.078 53.968 54.000 0.078 0.000 0.847 190 D CB -0.047 40.788 40.800 0.058 0.000 0.933 190 D HN 0.149 nan 8.370 nan 0.000 0.513 191 F N 2.098 122.036 119.950 -0.019 0.000 2.519 191 F HA 0.173 4.815 4.527 0.192 0.000 0.375 191 F C -0.480 175.306 175.800 -0.024 0.000 1.084 191 F CA -0.324 57.655 58.000 -0.036 0.000 1.147 191 F CB 0.167 39.128 39.000 -0.064 0.000 1.088 191 F HN -0.284 nan 8.300 nan 0.000 0.555 192 L N 7.605 128.481 121.223 -0.578 0.000 2.381 192 L HA 0.519 4.974 4.340 0.192 0.000 0.268 192 L C -0.577 175.892 176.870 -0.668 0.000 0.997 192 L CA -1.007 53.527 54.840 -0.511 0.000 0.818 192 L CB 1.929 43.846 42.059 -0.236 0.000 1.310 192 L HN 0.444 nan 8.230 nan 0.000 0.416 193 I N 5.149 125.409 120.570 -0.516 0.000 2.354 193 I HA 0.359 4.644 4.170 0.192 0.000 0.292 193 I C -1.997 174.011 176.117 -0.182 0.000 0.989 193 I CA -1.806 59.294 61.300 -0.333 0.000 1.188 193 I CB 2.062 39.908 38.000 -0.256 0.000 1.342 193 I HN 0.408 nan 8.210 nan 0.000 0.457 194 P HA 0.168 nan 4.420 nan 0.000 0.271 194 P C -0.357 176.907 177.300 -0.059 0.000 1.220 194 P CA 0.037 63.088 63.100 -0.082 0.000 0.768 194 P CB 0.535 32.199 31.700 -0.060 0.000 0.848 195 I N 1.954 122.494 120.570 -0.050 0.000 2.618 195 I HA 0.204 4.490 4.170 0.192 0.000 0.284 195 I C 1.618 177.720 176.117 -0.024 0.000 1.146 195 I CA 1.009 62.289 61.300 -0.033 0.000 1.425 195 I CB -0.328 37.655 38.000 -0.029 0.000 1.383 195 I HN 0.733 nan 8.210 nan 0.000 0.562 196 G N 4.142 112.932 108.800 -0.017 0.000 2.148 196 G HA2 -0.172 3.903 3.960 0.192 0.000 0.203 196 G HA3 -0.172 3.903 3.960 0.192 0.000 0.203 196 G C -0.008 174.886 174.900 -0.010 0.000 0.993 196 G CA -0.601 44.492 45.100 -0.011 0.000 0.661 196 G HN 0.480 nan 8.290 nan 0.000 0.518 197 K N 0.578 120.971 120.400 -0.010 0.000 2.413 197 K HA 0.743 5.178 4.320 0.192 0.000 0.257 197 K C 0.337 176.938 176.600 0.002 0.000 0.946 197 K CA 0.130 56.413 56.287 -0.007 0.000 0.823 197 K CB 1.901 34.393 32.500 -0.013 0.000 1.109 197 K HN 0.545 nan 8.250 nan 0.000 0.427 198 A N 2.944 125.768 122.820 0.006 0.000 2.287 198 A HA 0.412 4.847 4.320 0.192 0.000 0.273 198 A C -0.248 177.348 177.584 0.019 0.000 1.091 198 A CA -0.266 51.781 52.037 0.015 0.000 0.817 198 A CB 0.510 19.517 19.000 0.012 0.000 1.069 198 A HN 0.648 nan 8.150 nan 0.000 0.492 199 K N 1.237 121.655 120.400 0.030 0.000 2.345 199 K HA 0.576 5.011 4.320 0.192 0.000 0.255 199 K C -1.396 175.222 176.600 0.030 0.000 0.934 199 K CA -0.470 55.839 56.287 0.037 0.000 0.801 199 K CB 1.026 33.564 32.500 0.063 0.000 1.137 199 K HN 0.610 nan 8.250 nan 0.000 0.424 200 I N 4.862 125.446 120.570 0.024 0.000 2.363 200 I HA 0.022 4.307 4.170 0.192 0.000 0.292 200 I C 1.012 177.147 176.117 0.030 0.000 1.075 200 I CA -0.135 61.175 61.300 0.017 0.000 1.333 200 I CB 1.042 39.049 38.000 0.011 0.000 1.415 200 I HN 0.693 nan 8.210 nan 0.000 0.502 201 E N 5.652 125.866 120.200 0.023 0.000 2.318 201 E HA 0.073 4.539 4.350 0.192 0.000 0.193 201 E C 0.561 177.185 176.600 0.040 0.000 0.998 201 E CA 0.428 56.856 56.400 0.047 0.000 0.859 201 E CB 0.422 30.130 29.700 0.014 0.000 0.812 201 E HN 0.507 nan 8.360 nan 0.000 0.492 202 R N 0.893 121.403 120.500 0.017 0.000 2.522 202 R HA 0.097 4.552 4.340 0.192 0.000 0.273 202 R C -0.903 175.403 176.300 0.009 0.000 1.133 202 R CA -0.377 55.734 56.100 0.018 0.000 0.969 202 R CB 1.201 31.509 30.300 0.013 0.000 1.235 202 R HN -0.140 nan 8.270 nan 0.000 0.433 203 Q N 1.525 121.331 119.800 0.010 0.000 2.332 203 Q HA 0.355 4.810 4.340 0.192 0.000 0.263 203 Q C -0.064 175.933 176.000 -0.005 0.000 0.979 203 Q CA 0.409 56.212 55.803 0.001 0.000 0.885 203 Q CB 1.811 30.549 28.738 -0.000 0.000 1.218 203 Q HN 0.836 nan 8.270 nan 0.000 0.405 204 G N -0.240 108.551 108.800 -0.016 0.000 2.684 204 G HA2 0.408 4.483 3.960 0.192 0.000 0.290 204 G HA3 0.408 4.483 3.960 0.192 0.000 0.290 204 G C 0.047 174.908 174.900 -0.066 0.000 1.425 204 G CA -0.281 44.802 45.100 -0.029 0.000 0.822 204 G HN 0.503 nan 8.290 nan 0.000 0.482 205 T N -3.363 111.101 114.554 -0.150 0.000 2.975 205 T HA 0.197 4.662 4.350 0.192 0.000 0.261 205 T C 1.270 175.830 174.700 -0.234 0.000 0.984 205 T CA 0.467 62.436 62.100 -0.217 0.000 0.911 205 T CB 0.073 68.740 68.868 -0.335 0.000 1.127 205 T HN 0.467 nan 8.240 nan 0.000 0.514 206 H N 0.446 119.507 119.070 -0.014 0.000 2.451 206 H HA 0.620 5.290 4.556 0.190 0.000 0.294 206 H C 0.240 175.527 175.328 -0.069 0.000 1.028 206 H CA 0.367 56.380 56.048 -0.058 0.000 1.349 206 H CB 0.753 30.460 29.762 -0.093 0.000 1.444 206 H HN 0.315 nan 8.280 nan 0.000 0.538 207 I N 0.106 120.727 120.570 0.085 0.000 2.743 207 I HA 0.172 4.457 4.170 0.192 0.000 0.292 207 I C -1.230 174.927 176.117 0.068 0.000 1.343 207 I CA -0.511 60.840 61.300 0.084 0.000 1.038 207 I CB 2.056 40.077 38.000 0.035 0.000 1.311 207 I HN -0.138 nan 8.210 nan 0.000 0.426 208 T N 6.201 120.801 114.554 0.078 0.000 2.780 208 T HA 0.503 4.968 4.350 0.192 0.000 0.294 208 T C -0.612 174.112 174.700 0.039 0.000 0.949 208 T CA -0.311 61.817 62.100 0.046 0.000 1.074 208 T CB 0.985 69.878 68.868 0.042 0.000 0.910 208 T HN 0.289 nan 8.240 nan 0.000 0.501 209 V N 4.649 124.574 119.914 0.018 0.000 2.407 209 V HA 0.417 4.652 4.120 0.192 0.000 0.291 209 V C -0.173 175.918 176.094 -0.006 0.000 1.018 209 V CA -0.817 61.489 62.300 0.009 0.000 0.842 209 V CB 1.614 33.436 31.823 -0.002 0.000 0.996 209 V HN 0.684 nan 8.190 nan 0.000 0.426 210 V N 3.691 123.607 119.914 0.004 0.000 2.459 210 V HA 0.776 5.011 4.120 0.192 0.000 0.295 210 V C 0.119 176.214 176.094 0.002 0.000 1.029 210 V CA -0.050 62.252 62.300 0.002 0.000 0.874 210 V CB 1.826 33.660 31.823 0.019 0.000 0.985 210 V HN 0.891 nan 8.190 nan 0.000 0.438 211 S N 2.148 117.839 115.700 -0.015 0.000 2.685 211 S HA 0.806 5.391 4.470 0.192 0.000 0.282 211 S C -1.301 173.328 174.600 0.048 0.000 1.159 211 S CA -0.586 57.603 58.200 -0.018 0.000 0.833 211 S CB 1.784 64.916 63.200 -0.114 0.000 1.151 211 S HN 1.129 nan 8.310 nan 0.000 0.485 212 H N -0.554 118.482 119.070 -0.057 0.000 2.928 212 H HA 0.852 5.522 4.556 0.191 0.000 0.371 212 H C 0.104 175.414 175.328 -0.029 0.000 1.186 212 H CA 0.012 56.040 56.048 -0.033 0.000 1.134 212 H CB 1.071 30.828 29.762 -0.008 0.000 1.824 212 H HN 0.769 nan 8.280 nan 0.000 0.554 213 S N -0.081 115.644 115.700 0.041 0.000 3.368 213 S HA -0.352 4.233 4.470 0.192 0.000 0.632 213 S C 1.803 176.412 174.600 0.014 0.000 2.690 213 S CA 1.113 59.338 58.200 0.042 0.000 3.124 213 S CB -1.014 62.156 63.200 -0.051 0.000 0.317 213 S HN 1.094 nan 8.310 nan 0.000 1.617 214 R N 1.827 122.334 120.500 0.012 0.000 2.113 214 R HA -0.126 4.330 4.340 0.192 0.000 0.244 214 R C -1.003 175.159 176.300 -0.230 0.000 1.142 214 R CA 2.449 58.557 56.100 0.013 0.000 0.953 214 R CB -1.349 28.925 30.300 -0.042 0.000 0.860 214 R HN 0.499 nan 8.270 nan 0.000 0.438 215 P HA -0.076 nan 4.420 nan 0.000 0.228 215 P C 1.101 178.209 177.300 -0.321 0.000 1.151 215 P CA 0.680 63.654 63.100 -0.209 0.000 0.770 215 P CB 0.095 31.734 31.700 -0.102 0.000 0.786 216 V N 0.155 119.765 119.914 -0.507 0.000 2.287 216 V HA -0.228 4.007 4.120 0.192 0.000 0.248 216 V C 2.614 178.185 176.094 -0.872 0.000 1.053 216 V CA 2.574 64.426 62.300 -0.747 0.000 1.027 216 V CB -1.845 29.346 31.823 -1.054 0.000 0.646 216 V HN 0.188 nan 8.190 nan 0.000 0.447 217 G N -1.200 107.055 108.800 -0.909 0.000 2.442 217 G HA2 -0.271 3.804 3.960 0.192 0.000 0.219 217 G HA3 -0.271 3.804 3.960 0.192 0.000 0.219 217 G C 1.279 176.103 174.900 -0.127 0.000 1.141 217 G CA 1.143 46.074 45.100 -0.282 0.000 0.763 217 G HN 0.674 nan 8.290 nan 0.000 0.554 218 H N -0.856 118.163 119.070 -0.086 0.000 2.389 218 H HA -0.055 4.616 4.556 0.191 0.000 0.299 218 H C 2.676 177.961 175.328 -0.072 0.000 1.081 218 H CA 0.858 56.873 56.048 -0.054 0.000 1.345 218 H CB -0.059 29.673 29.762 -0.050 0.000 1.393 218 H HN 0.374 nan 8.280 nan 0.000 0.520 219 C N 0.495 119.787 119.300 -0.013 0.000 2.425 219 C HA -0.121 4.455 4.460 0.192 0.000 0.277 219 C C 2.634 177.595 174.990 -0.049 0.000 1.280 219 C CA 0.746 59.734 59.018 -0.050 0.000 1.744 219 C CB -0.870 26.803 27.740 -0.112 0.000 1.989 219 C HN 0.492 nan 8.230 nan 0.000 0.491 220 L N 0.231 121.404 121.223 -0.084 0.000 2.179 220 L HA -0.077 4.378 4.340 0.192 0.000 0.208 220 L C 2.587 179.471 176.870 0.023 0.000 1.096 220 L CA 1.243 56.061 54.840 -0.036 0.000 0.779 220 L CB -0.611 41.424 42.059 -0.041 0.000 0.922 220 L HN 0.412 nan 8.230 nan 0.000 0.443 221 E N 0.356 120.584 120.200 0.047 0.000 2.047 221 E HA -0.209 4.257 4.350 0.192 0.000 0.191 221 E C 2.365 178.991 176.600 0.042 0.000 0.987 221 E CA 1.103 57.541 56.400 0.063 0.000 0.799 221 E CB -0.170 29.588 29.700 0.097 0.000 0.752 221 E HN 0.477 nan 8.360 nan 0.000 0.449 222 A N 1.643 124.484 122.820 0.036 0.000 1.892 222 A HA -0.241 4.194 4.320 0.192 0.000 0.218 222 A C 2.400 179.994 177.584 0.016 0.000 1.188 222 A CA 2.096 54.146 52.037 0.022 0.000 0.631 222 A CB -0.775 18.236 19.000 0.019 0.000 0.822 222 A HN 0.317 nan 8.150 nan 0.000 0.447 223 A N -0.440 122.389 122.820 0.014 0.000 1.898 223 A HA 0.207 4.642 4.320 0.192 0.000 0.216 223 A C 2.520 180.117 177.584 0.021 0.000 1.181 223 A CA 2.011 54.057 52.037 0.015 0.000 0.620 223 A CB -1.043 17.963 19.000 0.010 0.000 0.819 223 A HN 1.133 nan 8.150 nan 0.000 0.442 224 A N -0.492 122.344 122.820 0.026 0.000 1.883 224 A HA -0.069 4.366 4.320 0.192 0.000 0.217 224 A C 2.261 179.859 177.584 0.023 0.000 1.186 224 A CA 2.017 54.071 52.037 0.030 0.000 0.624 224 A CB -0.983 18.040 19.000 0.038 0.000 0.822 224 A HN 0.391 nan 8.150 nan 0.000 0.444 225 V N -0.139 119.787 119.914 0.020 0.000 2.307 225 V HA -0.226 4.010 4.120 0.192 0.000 0.245 225 V C 2.563 178.661 176.094 0.006 0.000 1.045 225 V CA 1.908 64.216 62.300 0.013 0.000 1.024 225 V CB -0.736 31.095 31.823 0.013 0.000 0.651 225 V HN 0.570 nan 8.190 nan 0.000 0.449 226 L N -0.041 121.183 121.223 0.003 0.000 2.127 226 L HA -0.193 4.262 4.340 0.192 0.000 0.211 226 L C 2.670 179.538 176.870 -0.004 0.000 1.089 226 L CA 1.783 56.618 54.840 -0.009 0.000 0.757 226 L CB -0.625 41.427 42.059 -0.011 0.000 0.899 226 L HN 0.360 nan 8.230 nan 0.000 0.434 227 S N -0.180 115.527 115.700 0.013 0.000 2.399 227 S HA -0.172 4.413 4.470 0.192 0.000 0.231 227 S C 1.921 176.530 174.600 0.014 0.000 1.022 227 S CA 1.186 59.399 58.200 0.023 0.000 0.983 227 S CB -0.061 63.156 63.200 0.028 0.000 0.803 227 S HN 0.367 nan 8.310 nan 0.000 0.480 228 K N 0.387 120.792 120.400 0.008 0.000 2.362 228 K HA -0.034 4.401 4.320 0.192 0.000 0.200 228 K C 1.052 177.650 176.600 -0.005 0.000 1.046 228 K CA 1.058 57.348 56.287 0.004 0.000 0.952 228 K CB -0.080 32.423 32.500 0.005 0.000 0.753 228 K HN 0.543 nan 8.250 nan 0.000 0.466 229 E N -0.269 119.922 120.200 -0.014 0.000 2.499 229 E HA 0.100 4.565 4.350 0.192 0.000 0.199 229 E C 0.357 176.930 176.600 -0.044 0.000 1.016 229 E CA -0.045 56.337 56.400 -0.030 0.000 0.933 229 E CB 0.844 30.520 29.700 -0.041 0.000 1.050 229 E HN 0.370 nan 8.360 nan 0.000 0.462 230 G N 1.080 109.867 108.800 -0.022 0.000 2.160 230 G HA2 -0.268 3.807 3.960 0.192 0.000 0.251 230 G HA3 -0.268 3.807 3.960 0.192 0.000 0.251 230 G C 0.116 174.984 174.900 -0.053 0.000 1.008 230 G CA 0.163 45.256 45.100 -0.011 0.000 0.724 230 G HN 0.194 nan 8.290 nan 0.000 0.514 231 V N 0.955 120.834 119.914 -0.058 0.000 2.357 231 V HA 0.500 4.736 4.120 0.192 0.000 0.284 231 V C -0.319 175.864 176.094 0.148 0.000 1.018 231 V CA -0.981 61.265 62.300 -0.090 0.000 0.841 231 V CB 1.751 33.479 31.823 -0.159 0.000 0.991 231 V HN 0.270 nan 8.190 nan 0.000 0.437 232 E N 3.112 123.579 120.200 0.445 0.000 2.081 232 E HA 0.336 4.801 4.350 0.192 0.000 0.276 232 E C -0.828 175.837 176.600 0.108 0.000 0.950 232 E CA -0.246 56.265 56.400 0.185 0.000 0.776 232 E CB 1.633 31.380 29.700 0.080 0.000 1.094 232 E HN 0.615 nan 8.360 nan 0.000 0.402 233 C N 2.538 121.873 119.300 0.058 0.000 2.330 233 C HA 0.263 4.838 4.460 0.192 0.000 0.344 233 C C 0.866 175.865 174.990 0.016 0.000 1.273 233 C CA -0.658 58.381 59.018 0.035 0.000 1.879 233 C CB -0.002 27.751 27.740 0.021 0.000 2.376 233 C HN 0.686 nan 8.230 nan 0.000 0.534 234 E N 2.014 122.221 120.200 0.011 0.000 2.089 234 E HA 0.431 4.897 4.350 0.192 0.000 0.284 234 E C -1.041 175.556 176.600 -0.004 0.000 1.023 234 E CA -0.167 56.234 56.400 0.002 0.000 0.819 234 E CB 0.633 30.334 29.700 0.001 0.000 1.076 234 E HN 0.551 nan 8.360 nan 0.000 0.396 235 V N 6.926 126.831 119.914 -0.015 0.000 2.370 235 V HA 0.329 4.565 4.120 0.192 0.000 0.279 235 V C 0.096 176.166 176.094 -0.038 0.000 1.029 235 V CA -0.553 61.724 62.300 -0.038 0.000 0.870 235 V CB 1.052 32.835 31.823 -0.067 0.000 0.984 235 V HN 0.666 nan 8.190 nan 0.000 0.451 236 I N 4.545 125.094 120.570 -0.036 0.000 2.378 236 I HA 0.373 4.658 4.170 0.192 0.000 0.291 236 I C 0.215 176.310 176.117 -0.036 0.000 0.992 236 I CA -0.278 61.008 61.300 -0.023 0.000 1.154 236 I CB 1.411 39.407 38.000 -0.006 0.000 1.315 236 I HN 0.640 nan 8.210 nan 0.000 0.448 237 N N 6.225 124.911 118.700 -0.022 0.000 2.439 237 N HA 0.259 5.114 4.740 0.192 0.000 0.249 237 N C 0.885 176.417 175.510 0.035 0.000 1.003 237 N CA -0.489 52.557 53.050 -0.006 0.000 0.942 237 N CB 0.956 39.468 38.487 0.041 0.000 1.115 237 N HN 0.659 nan 8.380 nan 0.000 0.505 238 M N 2.529 122.157 119.600 0.048 0.000 2.108 238 M HA -0.181 4.414 4.480 0.192 0.000 0.261 238 M C 1.342 177.669 176.300 0.044 0.000 1.066 238 M CA 1.552 56.879 55.300 0.044 0.000 1.107 238 M CB -0.145 32.486 32.600 0.052 0.000 1.356 238 M HN 0.694 nan 8.290 nan 0.000 0.406 239 R N -2.203 118.340 120.500 0.071 0.000 1.706 239 R HA -0.179 4.276 4.340 0.192 0.000 0.091 239 R C 0.017 176.338 176.300 0.034 0.000 0.932 239 R CA 1.888 58.026 56.100 0.065 0.000 1.944 239 R CB -2.051 28.278 30.300 0.049 0.000 0.506 239 R HN 0.325 nan 8.270 nan 0.000 0.707 240 T N 1.050 115.611 114.554 0.012 0.000 2.771 240 T HA 0.412 4.877 4.350 0.192 0.000 0.281 240 T C 1.085 175.767 174.700 -0.029 0.000 0.982 240 T CA -0.655 61.440 62.100 -0.008 0.000 0.978 240 T CB 1.712 70.576 68.868 -0.007 0.000 0.930 240 T HN 0.087 nan 8.240 nan 0.000 0.447 241 I N 1.625 122.163 120.570 -0.053 0.000 2.480 241 I HA 0.177 4.462 4.170 0.192 0.000 0.251 241 I C 1.205 177.307 176.117 -0.025 0.000 1.124 241 I CA 1.052 62.306 61.300 -0.077 0.000 1.444 241 I CB -0.270 37.654 38.000 -0.127 0.000 1.098 241 I HN 0.484 nan 8.210 nan 0.000 0.428 242 R N 2.289 122.785 120.500 -0.007 0.000 2.512 242 R HA 0.312 4.767 4.340 0.192 0.000 0.291 242 R C -2.887 173.417 176.300 0.006 0.000 1.097 242 R CA -1.452 54.653 56.100 0.008 0.000 0.940 242 R CB 2.426 32.743 30.300 0.029 0.000 1.198 242 R HN -0.171 nan 8.270 nan 0.000 0.429 243 P HA 0.104 nan 4.420 nan 0.000 0.276 243 P C -0.113 177.186 177.300 -0.002 0.000 1.253 243 P CA -0.191 62.910 63.100 0.001 0.000 0.766 243 P CB 0.792 32.492 31.700 -0.000 0.000 0.845 244 M N 1.079 120.678 119.600 -0.002 0.000 2.240 244 M HA 0.289 4.885 4.480 0.192 0.000 0.333 244 M C 0.158 176.458 176.300 -0.001 0.000 1.110 244 M CA 0.128 55.426 55.300 -0.003 0.000 1.173 244 M CB 0.173 32.771 32.600 -0.003 0.000 1.458 244 M HN 0.036 nan 8.290 nan 0.000 0.458 245 D N 3.006 123.405 120.400 -0.001 0.000 2.563 245 D HA 0.163 4.918 4.640 0.192 0.000 0.222 245 D C 0.471 176.770 176.300 -0.001 0.000 1.145 245 D CA -0.231 53.769 54.000 -0.001 0.000 1.001 245 D CB 0.458 41.258 40.800 -0.001 0.000 1.049 245 D HN 0.745 nan 8.370 nan 0.000 0.515 246 M N 1.925 121.524 119.600 -0.001 0.000 2.229 246 M HA -0.054 4.541 4.480 0.192 0.000 0.264 246 M C 1.728 178.023 176.300 -0.008 0.000 1.063 246 M CA 1.301 56.601 55.300 -0.000 0.000 1.114 246 M CB -0.196 32.405 32.600 0.003 0.000 1.387 246 M HN 0.451 nan 8.290 nan 0.000 0.420 247 E N -1.350 118.844 120.200 -0.011 0.000 2.085 247 E HA -0.195 4.270 4.350 0.192 0.000 0.194 247 E C 1.502 178.087 176.600 -0.025 0.000 0.994 247 E CA 1.941 58.330 56.400 -0.019 0.000 0.801 247 E CB -0.015 29.675 29.700 -0.016 0.000 0.743 247 E HN 0.487 nan 8.360 nan 0.000 0.453 248 T N 0.653 115.197 114.554 -0.017 0.000 2.777 248 T HA -0.079 4.386 4.350 0.192 0.000 0.266 248 T C 1.834 176.523 174.700 -0.018 0.000 1.040 248 T CA 1.212 63.302 62.100 -0.017 0.000 1.141 248 T CB -0.138 68.726 68.868 -0.008 0.000 0.868 248 T HN 0.174 nan 8.240 nan 0.000 0.444 249 I N 1.011 121.574 120.570 -0.012 0.000 2.163 249 I HA -0.157 4.128 4.170 0.192 0.000 0.240 249 I C 2.623 178.728 176.117 -0.021 0.000 1.081 249 I CA 1.379 62.675 61.300 -0.008 0.000 1.353 249 I CB -0.443 37.560 38.000 0.005 0.000 1.054 249 I HN 0.281 nan 8.210 nan 0.000 0.407 250 E N 1.088 121.270 120.200 -0.029 0.000 2.086 250 E HA -0.297 4.168 4.350 0.192 0.000 0.200 250 E C 2.303 178.836 176.600 -0.112 0.000 1.012 250 E CA 1.636 57.999 56.400 -0.062 0.000 0.812 250 E CB -0.309 29.357 29.700 -0.058 0.000 0.743 250 E HN 0.553 nan 8.360 nan 0.000 0.453 251 A N 0.671 123.434 122.820 -0.095 0.000 1.972 251 A HA -0.204 4.232 4.320 0.192 0.000 0.219 251 A C 2.224 179.752 177.584 -0.093 0.000 1.169 251 A CA 1.792 53.763 52.037 -0.111 0.000 0.635 251 A CB -0.487 18.470 19.000 -0.072 0.000 0.810 251 A HN 0.234 nan 8.150 nan 0.000 0.446 252 S N -0.741 114.924 115.700 -0.057 0.000 2.371 252 S HA -0.087 4.498 4.470 0.192 0.000 0.224 252 S C 1.870 176.455 174.600 -0.025 0.000 1.029 252 S CA 1.391 59.571 58.200 -0.033 0.000 0.978 252 S CB -0.427 62.764 63.200 -0.014 0.000 0.833 252 S HN 0.276 nan 8.310 nan 0.000 0.466 253 V N 2.379 122.276 119.914 -0.028 0.000 2.490 253 V HA -0.164 4.072 4.120 0.192 0.000 0.250 253 V C 2.446 178.528 176.094 -0.021 0.000 1.061 253 V CA 2.018 64.315 62.300 -0.004 0.000 1.064 253 V CB -0.697 31.132 31.823 0.010 0.000 0.670 253 V HN 0.537 nan 8.190 nan 0.000 0.461 254 M N -0.666 118.837 119.600 -0.162 0.000 2.213 254 M HA -0.186 4.409 4.480 0.192 0.000 0.263 254 M C 2.320 178.613 176.300 -0.012 0.000 1.062 254 M CA 1.702 56.819 55.300 -0.305 0.000 1.105 254 M CB -0.397 31.748 32.600 -0.759 0.000 1.385 254 M HN 0.217 nan 8.290 nan 0.000 0.417 255 K N 0.022 120.409 120.400 -0.022 0.000 2.067 255 K HA -0.086 4.349 4.320 0.192 0.000 0.203 255 K C 1.963 178.596 176.600 0.054 0.000 1.048 255 K CA 1.835 58.134 56.287 0.020 0.000 0.954 255 K CB 0.017 32.511 32.500 -0.009 0.000 0.737 255 K HN 0.397 nan 8.250 nan 0.000 0.444 256 T N -1.427 113.164 114.554 0.062 0.000 3.051 256 T HA 0.033 4.498 4.350 0.192 0.000 0.255 256 T C 0.630 175.468 174.700 0.230 0.000 1.085 256 T CA 0.503 62.670 62.100 0.112 0.000 1.109 256 T CB -0.106 68.821 68.868 0.099 0.000 0.921 256 T HN 0.293 nan 8.240 nan 0.000 0.488 257 N N 0.959 119.745 118.700 0.143 0.000 2.828 257 N HA -0.164 4.692 4.740 0.192 0.000 0.248 257 N C -0.960 174.402 175.510 -0.247 0.000 1.044 257 N CA 1.365 54.423 53.050 0.013 0.000 0.851 257 N CB -1.692 36.784 38.487 -0.018 0.000 1.136 257 N HN 0.678 nan 8.380 nan 0.000 0.572 258 H N -0.599 118.493 119.070 0.037 0.000 2.996 258 H HA 0.729 5.405 4.556 0.200 0.000 0.368 258 H C -0.902 174.445 175.328 0.030 0.000 1.185 258 H CA -0.607 55.459 56.048 0.030 0.000 1.160 258 H CB 1.750 31.529 29.762 0.028 0.000 1.820 258 H HN 0.101 nan 8.280 nan 0.000 0.547 259 L N 2.307 123.608 121.223 0.130 0.000 2.470 259 L HA 0.670 5.125 4.340 0.192 0.000 0.268 259 L C -1.764 175.152 176.870 0.076 0.000 0.964 259 L CA -0.514 54.377 54.840 0.086 0.000 0.839 259 L CB 1.823 43.922 42.059 0.066 0.000 1.276 259 L HN 0.521 nan 8.230 nan 0.000 0.403 260 V N 3.051 123.002 119.914 0.061 0.000 2.540 260 V HA 0.676 4.911 4.120 0.192 0.000 0.302 260 V C -0.022 176.095 176.094 0.039 0.000 1.035 260 V CA -0.228 62.102 62.300 0.050 0.000 0.873 260 V CB 2.255 34.104 31.823 0.044 0.000 0.992 260 V HN 0.875 nan 8.190 nan 0.000 0.428 261 T N 2.128 116.706 114.554 0.040 0.000 2.867 261 T HA 0.813 5.278 4.350 0.192 0.000 0.282 261 T C -0.709 174.010 174.700 0.031 0.000 1.000 261 T CA -0.658 61.464 62.100 0.037 0.000 1.042 261 T CB 1.694 70.588 68.868 0.045 0.000 0.973 261 T HN 0.356 nan 8.240 nan 0.000 0.465 262 V N 3.450 123.378 119.914 0.022 0.000 2.638 262 V HA 0.701 4.936 4.120 0.192 0.000 0.306 262 V C -0.381 175.708 176.094 -0.008 0.000 1.052 262 V CA -0.813 61.490 62.300 0.005 0.000 0.885 262 V CB 1.334 33.150 31.823 -0.012 0.000 0.999 262 V HN 1.163 nan 8.190 nan 0.000 0.424 263 E N 2.514 122.704 120.200 -0.016 0.000 2.412 263 E HA 0.560 5.026 4.350 0.192 0.000 0.279 263 E C 0.382 176.935 176.600 -0.078 0.000 0.984 263 E CA -0.421 55.939 56.400 -0.066 0.000 0.788 263 E CB 1.903 31.655 29.700 0.087 0.000 1.277 263 E HN 0.523 nan 8.360 nan 0.000 0.455 264 G N 0.983 109.696 108.800 -0.145 0.000 2.683 264 G HA2 0.197 4.272 3.960 0.192 0.000 0.213 264 G HA3 0.197 4.272 3.960 0.192 0.000 0.213 264 G C 0.641 175.463 174.900 -0.130 0.000 1.142 264 G CA 0.349 45.378 45.100 -0.118 0.000 0.793 264 G HN 0.559 nan 8.290 nan 0.000 0.534 265 G N -1.108 107.623 108.800 -0.115 0.000 2.621 265 G HA2 0.369 4.444 3.960 0.192 0.000 0.271 265 G HA3 0.369 4.444 3.960 0.192 0.000 0.271 265 G C -0.249 174.602 174.900 -0.083 0.000 1.236 265 G CA -0.852 44.124 45.100 -0.206 0.000 0.958 265 G HN 0.065 nan 8.290 nan 0.000 0.512 266 W N 0.160 121.403 121.300 -0.095 0.000 2.158 266 W HA 0.234 5.007 4.660 0.189 0.000 0.339 266 W C -1.220 175.276 176.519 -0.038 0.000 1.294 266 W CA -1.837 55.465 57.345 -0.071 0.000 1.231 266 W CB 0.547 29.953 29.460 -0.089 0.000 1.143 266 W HN 0.358 nan 8.180 nan 0.000 0.571 267 P HA -0.122 nan 4.420 nan 0.000 0.217 267 P C -0.003 177.310 177.300 0.022 0.000 1.154 267 P CA 1.419 64.563 63.100 0.073 0.000 0.841 267 P CB 0.369 32.087 31.700 0.030 0.000 0.788 268 Q N -0.337 119.465 119.800 0.004 0.000 2.304 268 Q HA 0.211 4.666 4.340 0.192 0.000 0.260 268 Q C -0.293 175.667 176.000 -0.067 0.000 0.965 268 Q CA -0.373 55.300 55.803 -0.216 0.000 0.898 268 Q CB 0.022 28.619 28.738 -0.234 0.000 1.196 268 Q HN 0.107 nan 8.270 nan 0.000 0.402 269 F N -0.606 119.373 119.950 0.048 0.000 3.057 269 F HA -0.259 4.386 4.527 0.197 0.000 0.287 269 F C 0.900 176.744 175.800 0.072 0.000 0.834 269 F CA 0.632 58.661 58.000 0.049 0.000 1.147 269 F CB -2.033 36.986 39.000 0.032 0.000 1.245 269 F HN 0.666 nan 8.300 nan 0.000 0.509 270 G N -0.016 108.870 108.800 0.143 0.000 2.525 270 G HA2 0.449 4.524 3.960 0.192 0.000 0.287 270 G HA3 0.449 4.524 3.960 0.192 0.000 0.287 270 G C 0.846 175.804 174.900 0.097 0.000 1.350 270 G CA -0.099 45.076 45.100 0.125 0.000 1.039 270 G HN 0.060 nan 8.290 nan 0.000 0.513 271 V N 0.983 120.946 119.914 0.080 0.000 2.295 271 V HA -0.085 4.150 4.120 0.192 0.000 0.246 271 V C 3.176 179.305 176.094 0.057 0.000 1.049 271 V CA 2.390 64.724 62.300 0.056 0.000 1.024 271 V CB -1.256 30.585 31.823 0.029 0.000 0.648 271 V HN 0.828 nan 8.190 nan 0.000 0.447 272 G N -0.094 108.743 108.800 0.062 0.000 2.503 272 G HA2 -0.301 3.774 3.960 0.192 0.000 0.221 272 G HA3 -0.301 3.774 3.960 0.192 0.000 0.221 272 G C 1.767 176.688 174.900 0.036 0.000 1.131 272 G CA 1.369 46.498 45.100 0.049 0.000 0.756 272 G HN 0.638 nan 8.290 nan 0.000 0.572 273 A N 0.761 123.599 122.820 0.030 0.000 1.883 273 A HA -0.090 4.345 4.320 0.192 0.000 0.217 273 A C 2.212 179.815 177.584 0.031 0.000 1.186 273 A CA 2.346 54.392 52.037 0.015 0.000 0.624 273 A CB -0.472 18.527 19.000 -0.002 0.000 0.822 273 A HN 0.424 nan 8.150 nan 0.000 0.444 274 E N 0.248 120.478 120.200 0.050 0.000 2.072 274 E HA -0.117 4.349 4.350 0.192 0.000 0.191 274 E C 1.716 178.337 176.600 0.035 0.000 0.985 274 E CA 1.395 57.824 56.400 0.049 0.000 0.801 274 E CB -0.430 29.306 29.700 0.060 0.000 0.750 274 E HN 0.635 nan 8.360 nan 0.000 0.452 275 I N -0.104 120.487 120.570 0.035 0.000 2.163 275 I HA -0.373 3.912 4.170 0.192 0.000 0.243 275 I C 2.335 178.473 176.117 0.035 0.000 1.085 275 I CA 1.115 62.435 61.300 0.033 0.000 1.347 275 I CB -0.373 37.648 38.000 0.036 0.000 1.044 275 I HN 0.266 nan 8.210 nan 0.000 0.408 276 C N 0.632 119.953 119.300 0.035 0.000 2.440 276 C HA -0.069 4.506 4.460 0.192 0.000 0.278 276 C C 3.190 178.193 174.990 0.022 0.000 1.295 276 C CA 0.790 59.831 59.018 0.038 0.000 1.738 276 C CB -1.219 26.542 27.740 0.034 0.000 1.987 276 C HN 0.599 nan 8.230 nan 0.000 0.492 277 A N 0.561 123.387 122.820 0.009 0.000 1.898 277 A HA -0.131 4.304 4.320 0.192 0.000 0.216 277 A C 2.280 179.853 177.584 -0.018 0.000 1.181 277 A CA 1.189 53.218 52.037 -0.013 0.000 0.620 277 A CB -0.441 18.559 19.000 -0.001 0.000 0.819 277 A HN 0.526 nan 8.150 nan 0.000 0.442 278 R N -0.422 120.080 120.500 0.003 0.000 2.096 278 R HA -0.059 4.396 4.340 0.192 0.000 0.235 278 R C 1.933 178.241 176.300 0.014 0.000 1.127 278 R CA 1.018 57.121 56.100 0.005 0.000 0.968 278 R CB -0.678 29.630 30.300 0.014 0.000 0.861 278 R HN 0.477 nan 8.270 nan 0.000 0.440 279 I N 0.805 121.397 120.570 0.037 0.000 2.252 279 I HA -0.240 4.045 4.170 0.192 0.000 0.245 279 I C 2.414 178.600 176.117 0.116 0.000 1.102 279 I CA 1.103 62.454 61.300 0.085 0.000 1.385 279 I CB -0.518 37.544 38.000 0.103 0.000 1.064 279 I HN 0.170 nan 8.210 nan 0.000 0.414 280 M N 0.438 120.045 119.600 0.013 0.000 2.175 280 M HA -0.192 4.403 4.480 0.192 0.000 0.264 280 M C 1.888 177.972 176.300 -0.361 0.000 1.063 280 M CA 1.683 56.807 55.300 -0.293 0.000 1.119 280 M CB -0.107 32.249 32.600 -0.406 0.000 1.377 280 M HN 0.110 nan 8.290 nan 0.000 0.415 281 E N 0.130 120.233 120.200 -0.162 0.000 2.274 281 E HA 0.033 4.498 4.350 0.192 0.000 0.194 281 E C 0.996 177.577 176.600 -0.032 0.000 0.996 281 E CA 0.427 56.764 56.400 -0.105 0.000 0.840 281 E CB 0.023 29.686 29.700 -0.062 0.000 0.772 281 E HN 0.626 nan 8.360 nan 0.000 0.491 282 G N 1.051 109.861 108.800 0.016 0.000 2.613 282 G HA2 0.167 4.242 3.960 0.192 0.000 0.303 282 G HA3 0.167 4.242 3.960 0.192 0.000 0.303 282 G C -1.829 173.135 174.900 0.106 0.000 1.312 282 G CA -0.912 44.218 45.100 0.051 0.000 1.036 282 G HN -0.126 nan 8.290 nan 0.000 0.513 283 P HA 0.028 nan 4.420 nan 0.000 0.229 283 P C 1.268 178.680 177.300 0.186 0.000 1.160 283 P CA 1.165 64.339 63.100 0.124 0.000 0.777 283 P CB 0.339 32.076 31.700 0.061 0.000 0.814 284 A N -1.300 121.595 122.820 0.125 0.000 2.218 284 A HA 0.030 4.465 4.320 0.192 0.000 0.209 284 A C 1.751 179.526 177.584 0.318 0.000 1.168 284 A CA -0.158 51.958 52.037 0.132 0.000 0.804 284 A CB -1.419 17.566 19.000 -0.025 0.000 0.834 284 A HN 0.055 nan 8.150 nan 0.000 0.482 285 F N 1.833 121.869 119.950 0.143 0.000 2.126 285 F HA -0.198 4.327 4.527 -0.002 0.000 0.299 285 F C 1.669 177.533 175.800 0.106 0.000 1.096 285 F CA 1.966 60.025 58.000 0.098 0.000 1.255 285 F CB -0.148 38.885 39.000 0.056 0.000 0.997 285 F HN 0.247 nan 8.300 nan 0.000 0.479 286 N N -0.222 118.534 118.700 0.094 0.000 2.573 286 N HA -0.129 4.726 4.740 0.192 0.000 0.187 286 N C 1.357 176.713 175.510 -0.255 0.000 1.107 286 N CA 0.818 53.765 53.050 -0.172 0.000 0.918 286 N CB -0.560 37.840 38.487 -0.144 0.000 0.966 286 N HN 0.347 nan 8.380 nan 0.000 0.448 287 F N 0.423 120.297 119.950 -0.127 0.000 2.776 287 F HA 0.216 4.854 4.527 0.185 0.000 0.300 287 F C 0.877 176.580 175.800 -0.161 0.000 1.116 287 F CA -0.289 57.646 58.000 -0.109 0.000 1.375 287 F CB 0.164 39.133 39.000 -0.053 0.000 1.109 287 F HN -0.153 nan 8.300 nan 0.000 0.585 288 L N 1.283 122.459 121.223 -0.080 0.000 2.455 288 L HA 0.008 4.463 4.340 0.192 0.000 0.272 288 L C 0.557 177.261 176.870 -0.277 0.000 1.174 288 L CA 0.071 54.793 54.840 -0.196 0.000 0.869 288 L CB 0.417 42.340 42.059 -0.227 0.000 1.130 288 L HN 0.005 nan 8.230 nan 0.000 0.474 289 D N 1.940 122.109 120.400 -0.385 0.000 2.349 289 D HA 0.293 5.048 4.640 0.192 0.000 0.214 289 D C 0.229 176.358 176.300 -0.286 0.000 1.063 289 D CA 0.369 54.164 54.000 -0.342 0.000 0.847 289 D CB 0.794 41.388 40.800 -0.343 0.000 0.933 289 D HN 0.573 nan 8.370 nan 0.000 0.513 290 A N 0.566 123.209 122.820 -0.296 0.000 2.612 290 A HA 0.575 5.011 4.320 0.192 0.000 0.293 290 A C -2.701 174.839 177.584 -0.074 0.000 1.075 290 A CA -1.183 50.783 52.037 -0.117 0.000 0.680 290 A CB 1.072 20.077 19.000 0.008 0.000 1.279 290 A HN -0.209 nan 8.150 nan 0.000 0.411 291 P HA 0.367 nan 4.420 nan 0.000 0.268 291 P C 0.018 177.345 177.300 0.046 0.000 1.205 291 P CA 0.318 63.437 63.100 0.032 0.000 0.771 291 P CB 0.648 32.374 31.700 0.044 0.000 0.858 292 A N 2.961 125.823 122.820 0.069 0.000 2.440 292 A HA 0.456 4.892 4.320 0.192 0.000 0.251 292 A C 0.434 178.054 177.584 0.059 0.000 1.089 292 A CA -0.188 51.890 52.037 0.068 0.000 0.779 292 A CB -0.185 18.862 19.000 0.079 0.000 1.022 292 A HN 0.491 nan 8.150 nan 0.000 0.492 293 V N 0.569 120.516 119.914 0.056 0.000 3.001 293 V HA 0.830 5.065 4.120 0.192 0.000 0.314 293 V C -0.393 175.729 176.094 0.046 0.000 1.099 293 V CA -1.258 61.071 62.300 0.049 0.000 0.989 293 V CB 1.835 33.690 31.823 0.053 0.000 1.040 293 V HN 0.901 nan 8.190 nan 0.000 0.434 294 R N 1.400 121.924 120.500 0.040 0.000 2.445 294 R HA 0.803 5.258 4.340 0.192 0.000 0.308 294 R C -1.414 174.909 176.300 0.038 0.000 0.961 294 R CA -0.703 55.419 56.100 0.036 0.000 0.862 294 R CB 2.243 32.559 30.300 0.027 0.000 1.144 294 R HN 0.662 nan 8.270 nan 0.000 0.447 295 V N 2.766 122.702 119.914 0.035 0.000 2.398 295 V HA 0.497 4.732 4.120 0.192 0.000 0.286 295 V C 0.269 176.375 176.094 0.021 0.000 1.026 295 V CA -0.326 61.992 62.300 0.030 0.000 0.868 295 V CB 1.535 33.377 31.823 0.031 0.000 0.982 295 V HN 1.055 nan 8.190 nan 0.000 0.443 296 T N 1.451 116.016 114.554 0.018 0.000 2.681 296 T HA 0.694 5.159 4.350 0.192 0.000 0.296 296 T C 0.215 174.925 174.700 0.016 0.000 1.157 296 T CA -0.189 61.923 62.100 0.020 0.000 1.025 296 T CB 1.328 70.220 68.868 0.040 0.000 1.441 296 T HN 0.890 nan 8.240 nan 0.000 0.504 297 G N -0.080 108.732 108.800 0.021 0.000 2.594 297 G HA2 0.524 4.600 3.960 0.192 0.000 0.243 297 G HA3 0.524 4.600 3.960 0.192 0.000 0.243 297 G C 0.445 175.395 174.900 0.083 0.000 1.229 297 G CA -0.288 44.832 45.100 0.033 0.000 0.843 297 G HN 1.157 nan 8.290 nan 0.000 0.578 298 A N 0.309 123.175 122.820 0.077 0.000 2.448 298 A HA 0.310 4.745 4.320 0.192 0.000 0.239 298 A C 0.628 178.295 177.584 0.139 0.000 1.080 298 A CA -0.100 51.982 52.037 0.075 0.000 0.779 298 A CB 0.323 19.350 19.000 0.044 0.000 1.026 298 A HN 0.554 nan 8.150 nan 0.000 0.499 299 D N 0.477 120.910 120.400 0.055 0.000 3.057 299 D HA 0.364 5.119 4.640 0.192 0.000 0.246 299 D C -0.315 175.917 176.300 -0.115 0.000 1.238 299 D CA 0.311 54.296 54.000 -0.025 0.000 0.949 299 D CB -0.579 40.186 40.800 -0.058 0.000 1.086 299 D HN 0.483 nan 8.370 nan 0.000 0.487 300 V N -1.783 118.106 119.914 -0.042 0.000 3.159 300 V HA 0.724 4.959 4.120 0.192 0.000 0.308 300 V C -2.740 173.396 176.094 0.071 0.000 1.190 300 V CA -2.371 59.901 62.300 -0.047 0.000 1.037 300 V CB 1.564 33.400 31.823 0.022 0.000 1.060 300 V HN -0.137 nan 8.190 nan 0.000 0.437 301 P HA 0.327 nan 4.420 nan 0.000 0.269 301 P C -0.511 176.912 177.300 0.205 0.000 1.209 301 P CA -0.241 62.980 63.100 0.200 0.000 0.776 301 P CB 0.267 32.028 31.700 0.101 0.000 0.876 302 M N 5.445 125.179 119.600 0.224 0.000 2.227 302 M HA 0.240 4.835 4.480 0.192 0.000 0.349 302 M C -2.313 174.068 176.300 0.135 0.000 1.443 302 M CA -1.938 53.454 55.300 0.155 0.000 1.110 302 M CB 0.099 32.767 32.600 0.114 0.000 1.773 302 M HN 0.165 nan 8.290 nan 0.000 0.463 303 P HA 0.032 nan 4.420 nan 0.000 0.277 303 P C -0.540 176.848 177.300 0.146 0.000 1.240 303 P CA -0.133 63.037 63.100 0.116 0.000 0.798 303 P CB 0.535 32.279 31.700 0.073 0.000 0.979 304 Y N 2.948 123.270 120.300 0.037 0.000 2.153 304 Y HA 0.092 4.757 4.550 0.192 0.000 0.289 304 Y C 1.263 177.176 175.900 0.023 0.000 1.127 304 Y CA 1.104 59.222 58.100 0.031 0.000 1.131 304 Y CB -0.921 37.556 38.460 0.029 0.000 0.995 304 Y HN 0.464 nan 8.280 nan 0.000 0.505 305 A N 2.204 124.945 122.820 -0.132 0.000 2.565 305 A HA -0.011 4.424 4.320 0.192 0.000 0.237 305 A C 1.630 179.079 177.584 -0.224 0.000 1.053 305 A CA -0.008 51.891 52.037 -0.231 0.000 0.755 305 A CB 0.087 19.058 19.000 -0.048 0.000 0.980 305 A HN 0.456 nan 8.150 nan 0.000 0.506 306 K N 1.813 122.066 120.400 -0.246 0.000 2.020 306 K HA -0.182 4.253 4.320 0.192 0.000 0.212 306 K C 1.727 178.268 176.600 -0.098 0.000 1.050 306 K CA 2.130 58.316 56.287 -0.168 0.000 0.929 306 K CB -0.386 32.031 32.500 -0.138 0.000 0.714 306 K HN 0.841 nan 8.250 nan 0.000 0.443 307 I N 0.810 121.334 120.570 -0.077 0.000 2.361 307 I HA -0.257 4.029 4.170 0.192 0.000 0.251 307 I C 1.929 178.020 176.117 -0.045 0.000 1.133 307 I CA 0.874 62.142 61.300 -0.053 0.000 1.413 307 I CB 0.103 38.078 38.000 -0.042 0.000 1.073 307 I HN 0.106 nan 8.210 nan 0.000 0.424 308 L N 0.228 121.426 121.223 -0.042 0.000 2.072 308 L HA -0.177 4.278 4.340 0.192 0.000 0.205 308 L C 2.525 179.383 176.870 -0.020 0.000 1.079 308 L CA 1.387 56.214 54.840 -0.023 0.000 0.752 308 L CB -0.740 41.316 42.059 -0.005 0.000 0.906 308 L HN 0.300 nan 8.230 nan 0.000 0.436 309 E N 0.477 120.657 120.200 -0.033 0.000 2.077 309 E HA -0.252 4.213 4.350 0.192 0.000 0.193 309 E C 1.570 178.152 176.600 -0.029 0.000 0.989 309 E CA 1.391 57.777 56.400 -0.023 0.000 0.800 309 E CB 0.133 29.810 29.700 -0.038 0.000 0.746 309 E HN 0.378 nan 8.360 nan 0.000 0.452 310 D N 0.461 120.836 120.400 -0.043 0.000 2.182 310 D HA -0.135 4.620 4.640 0.192 0.000 0.201 310 D C 1.168 177.440 176.300 -0.047 0.000 0.986 310 D CA 0.801 54.773 54.000 -0.047 0.000 0.847 310 D CB -0.217 40.552 40.800 -0.051 0.000 0.942 310 D HN 0.201 nan 8.370 nan 0.000 0.467 311 N N -0.477 118.199 118.700 -0.039 0.000 2.270 311 N HA 0.068 4.923 4.740 0.192 0.000 0.198 311 N C 0.510 176.006 175.510 -0.024 0.000 1.117 311 N CA 0.079 53.106 53.050 -0.039 0.000 0.845 311 N CB 0.755 39.218 38.487 -0.040 0.000 0.980 311 N HN -0.058 nan 8.380 nan 0.000 0.486 312 S N 0.459 116.152 115.700 -0.012 0.000 2.539 312 S HA 0.232 4.818 4.470 0.192 0.000 0.221 312 S C 0.796 175.400 174.600 0.006 0.000 0.987 312 S CA -0.363 57.844 58.200 0.012 0.000 0.929 312 S CB 0.655 63.876 63.200 0.035 0.000 0.832 312 S HN 0.332 nan 8.310 nan 0.000 0.492 313 I N -0.842 119.718 120.570 -0.017 0.000 2.740 313 I HA 0.645 4.930 4.170 0.192 0.000 0.303 313 I C -3.351 172.741 176.117 -0.042 0.000 1.044 313 I CA -3.079 58.206 61.300 -0.026 0.000 1.064 313 I CB 1.783 39.770 38.000 -0.023 0.000 1.249 313 I HN -0.279 nan 8.210 nan 0.000 0.433 314 P HA 0.256 nan 4.420 nan 0.000 0.271 314 P C -1.258 175.965 177.300 -0.130 0.000 1.216 314 P CA 0.055 63.122 63.100 -0.054 0.000 0.771 314 P CB 0.648 32.335 31.700 -0.021 0.000 0.864 315 Q N 0.761 120.476 119.800 -0.142 0.000 2.241 315 Q HA 0.279 4.734 4.340 0.192 0.000 0.262 315 Q C 1.148 177.042 176.000 -0.176 0.000 1.014 315 Q CA -1.008 54.663 55.803 -0.221 0.000 0.885 315 Q CB 1.272 29.921 28.738 -0.148 0.000 1.311 315 Q HN 0.034 nan 8.270 nan 0.000 0.461 316 V N 1.499 121.295 119.914 -0.196 0.000 2.324 316 V HA -0.356 3.879 4.120 0.192 0.000 0.250 316 V C 2.117 178.194 176.094 -0.028 0.000 1.060 316 V CA 2.537 64.790 62.300 -0.080 0.000 1.042 316 V CB -0.809 30.986 31.823 -0.046 0.000 0.650 316 V HN 0.799 nan 8.190 nan 0.000 0.450 317 K N 0.038 120.419 120.400 -0.032 0.000 2.209 317 K HA -0.189 4.246 4.320 0.192 0.000 0.204 317 K C 1.464 178.092 176.600 0.047 0.000 1.048 317 K CA 1.875 58.169 56.287 0.010 0.000 0.940 317 K CB -0.402 32.094 32.500 -0.006 0.000 0.729 317 K HN 0.438 nan 8.250 nan 0.000 0.451 318 D N 1.407 121.810 120.400 0.004 0.000 2.162 318 D HA -0.040 4.715 4.640 0.192 0.000 0.203 318 D C 2.108 178.460 176.300 0.086 0.000 0.967 318 D CA 0.944 54.962 54.000 0.029 0.000 0.840 318 D CB -0.081 40.703 40.800 -0.027 0.000 0.972 318 D HN 0.307 nan 8.370 nan 0.000 0.482 319 I N 1.031 121.628 120.570 0.046 0.000 2.202 319 I HA -0.217 4.068 4.170 0.192 0.000 0.242 319 I C 2.508 178.662 176.117 0.061 0.000 1.091 319 I CA 0.802 62.130 61.300 0.047 0.000 1.368 319 I CB -0.203 37.811 38.000 0.023 0.000 1.058 319 I HN -0.107 nan 8.210 nan 0.000 0.410 320 I N 0.124 120.730 120.570 0.060 0.000 2.208 320 I HA -0.336 3.949 4.170 0.192 0.000 0.245 320 I C 2.517 178.674 176.117 0.067 0.000 1.097 320 I CA 1.644 62.973 61.300 0.049 0.000 1.363 320 I CB -0.376 37.648 38.000 0.040 0.000 1.051 320 I HN 0.141 nan 8.210 nan 0.000 0.413 321 F N 1.560 121.497 119.950 -0.021 0.000 2.095 321 F HA -0.281 4.360 4.527 0.190 0.000 0.298 321 F C 2.497 178.289 175.800 -0.012 0.000 1.104 321 F CA 1.728 59.718 58.000 -0.018 0.000 1.232 321 F CB -0.253 38.736 39.000 -0.018 0.000 0.987 321 F HN 0.011 nan 8.300 nan 0.000 0.475 322 A N 0.261 123.197 122.820 0.194 0.000 1.969 322 A HA -0.118 4.318 4.320 0.192 0.000 0.218 322 A C 2.238 179.821 177.584 -0.002 0.000 1.169 322 A CA 1.704 53.803 52.037 0.102 0.000 0.635 322 A CB -1.131 17.940 19.000 0.119 0.000 0.810 322 A HN 0.508 nan 8.150 nan 0.000 0.445 323 I N -0.522 120.043 120.570 -0.009 0.000 2.226 323 I HA -0.262 4.023 4.170 0.192 0.000 0.245 323 I C 2.397 178.458 176.117 -0.094 0.000 1.100 323 I CA 1.498 62.777 61.300 -0.035 0.000 1.374 323 I CB -0.187 37.798 38.000 -0.025 0.000 1.057 323 I HN 0.280 nan 8.210 nan 0.000 0.413 324 K N 0.362 120.671 120.400 -0.151 0.000 2.155 324 K HA -0.155 4.280 4.320 0.192 0.000 0.203 324 K C 2.113 178.577 176.600 -0.228 0.000 1.052 324 K CA 0.861 57.028 56.287 -0.200 0.000 0.948 324 K CB -0.026 32.332 32.500 -0.237 0.000 0.728 324 K HN 0.012 nan 8.250 nan 0.000 0.448 325 K N 0.666 120.894 120.400 -0.286 0.000 2.026 325 K HA -0.074 4.362 4.320 0.192 0.000 0.208 325 K C 1.982 178.529 176.600 -0.089 0.000 1.048 325 K CA 1.674 57.830 56.287 -0.219 0.000 0.929 325 K CB -0.327 32.047 32.500 -0.211 0.000 0.713 325 K HN 0.008 nan 8.250 nan 0.000 0.439 326 T N 0.775 115.302 114.554 -0.045 0.000 2.821 326 T HA -0.035 4.430 4.350 0.192 0.000 0.267 326 T C 1.496 176.237 174.700 0.067 0.000 1.046 326 T CA 1.048 63.174 62.100 0.042 0.000 1.139 326 T CB -0.066 68.846 68.868 0.073 0.000 0.871 326 T HN 0.101 nan 8.240 nan 0.000 0.454 327 L N 0.897 122.087 121.223 -0.056 0.000 2.492 327 L HA 0.164 4.620 4.340 0.192 0.000 0.223 327 L C 0.923 177.741 176.870 -0.087 0.000 1.132 327 L CA 0.010 54.765 54.840 -0.143 0.000 0.850 327 L CB -0.536 41.386 42.059 -0.228 0.000 0.966 327 L HN 0.287 nan 8.230 nan 0.000 0.454 328 N N 1.009 119.664 118.700 -0.074 0.000 2.738 328 N HA -0.206 4.650 4.740 0.192 0.000 0.249 328 N C -0.431 175.024 175.510 -0.092 0.000 1.047 328 N CA 0.743 53.749 53.050 -0.073 0.000 0.707 328 N CB -1.058 37.408 38.487 -0.035 0.000 0.937 328 N HN 0.587 nan 8.380 nan 0.000 0.545 329 I N 0.000 120.497 120.570 -0.122 0.000 2.984 329 I HA 0.000 4.285 4.170 0.192 0.000 0.288 329 I CA 0.000 61.231 61.300 -0.116 0.000 1.566 329 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494