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 2j4l_1_I DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDXXXXX XXXXXXXXXL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPX DATA SEQUENCE XXXXVKLIPH LTTQDLRKIX XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.912 176.300 -0.646 0.000 1.140 1 M CA 0.000 54.806 55.300 -0.823 0.000 0.988 1 M CB 0.000 32.351 32.600 -0.415 0.000 1.302 2 N N 1.032 119.585 118.700 -0.245 0.000 2.455 2 N HA 0.762 5.501 4.740 -0.002 0.000 0.280 2 N C -1.434 174.092 175.510 0.027 0.000 1.055 2 N CA -0.194 52.870 53.050 0.022 0.000 0.961 2 N CB 1.064 39.642 38.487 0.153 0.000 1.121 2 N HN 0.568 nan 8.380 nan 0.000 0.476 3 I N 1.940 122.601 120.570 0.151 0.000 2.722 3 I HA 0.426 4.596 4.170 -0.002 0.000 0.295 3 I C -1.545 174.641 176.117 0.116 0.000 1.161 3 I CA -0.778 60.613 61.300 0.152 0.000 1.032 3 I CB 1.358 39.535 38.000 0.295 0.000 1.244 3 I HN 0.224 nan 8.210 nan 0.000 0.421 4 I N 7.648 128.236 120.570 0.030 0.000 2.377 4 I HA 0.374 4.543 4.170 -0.002 0.000 0.293 4 I C -0.519 175.595 176.117 -0.006 0.000 0.987 4 I CA -0.649 60.642 61.300 -0.015 0.000 1.185 4 I CB 1.606 39.536 38.000 -0.118 0.000 1.341 4 I HN 0.504 nan 8.210 nan 0.000 0.455 5 L N 6.676 127.901 121.223 0.003 0.000 2.294 5 L HA 0.359 4.698 4.340 -0.002 0.000 0.283 5 L C -0.079 176.762 176.870 -0.049 0.000 1.015 5 L CA -0.643 54.187 54.840 -0.017 0.000 0.831 5 L CB 0.807 42.864 42.059 -0.003 0.000 1.217 5 L HN 0.441 nan 8.230 nan 0.000 0.420 6 K N 6.438 126.800 120.400 -0.063 0.000 2.263 6 K HA 0.314 4.633 4.320 -0.002 0.000 0.282 6 K C -0.625 175.935 176.600 -0.067 0.000 1.089 6 K CA -0.599 55.646 56.287 -0.071 0.000 0.907 6 K CB 0.530 32.986 32.500 -0.075 0.000 1.148 6 K HN 0.483 nan 8.250 nan 0.000 0.470 7 I N 2.805 123.330 120.570 -0.074 0.000 2.325 7 I HA 0.051 4.220 4.170 -0.002 0.000 0.291 7 I C 1.071 177.182 176.117 -0.010 0.000 1.019 7 I CA -0.317 60.901 61.300 -0.137 0.000 1.302 7 I CB 0.797 38.637 38.000 -0.267 0.000 1.401 7 I HN 0.489 nan 8.210 nan 0.000 0.485 8 S N 4.328 120.054 115.700 0.043 0.000 2.563 8 S HA 0.148 4.617 4.470 -0.002 0.000 0.284 8 S C 1.558 176.262 174.600 0.172 0.000 1.331 8 S CA 0.261 58.540 58.200 0.133 0.000 1.047 8 S CB 0.977 64.324 63.200 0.245 0.000 0.859 8 S HN 0.862 nan 8.310 nan 0.000 0.514 9 G N 3.290 112.206 108.800 0.193 0.000 2.432 9 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 9 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 9 G C 1.290 176.340 174.900 0.251 0.000 1.135 9 G CA 0.624 45.885 45.100 0.268 0.000 0.767 9 G HN 0.827 nan 8.290 nan 0.000 0.550 10 K N -0.449 120.065 120.400 0.189 0.000 2.209 10 K HA -0.034 4.286 4.320 -0.002 0.000 0.204 10 K C 1.990 178.598 176.600 0.013 0.000 1.048 10 K CA 0.710 57.089 56.287 0.153 0.000 0.940 10 K CB -0.281 32.351 32.500 0.220 0.000 0.729 10 K HN 0.346 nan 8.250 nan 0.000 0.451 11 F N 0.647 120.355 119.950 -0.403 0.000 2.307 11 F HA -0.168 4.358 4.527 -0.001 0.000 0.301 11 F C 1.026 176.350 175.800 -0.793 0.000 1.076 11 F CA 1.349 58.746 58.000 -1.005 0.000 1.383 11 F CB 0.008 38.198 39.000 -1.350 0.000 1.055 11 F HN -0.094 nan 8.300 nan 0.000 0.526 12 F N -0.547 119.360 119.950 -0.072 0.000 2.664 12 F HA 0.121 4.647 4.527 -0.002 0.000 0.303 12 F C 1.364 177.115 175.800 -0.081 0.000 1.092 12 F CA -0.135 57.813 58.000 -0.087 0.000 1.305 12 F CB -0.082 38.935 39.000 0.027 0.000 1.054 12 F HN -0.093 nan 8.300 nan 0.000 0.565 13 D N -0.178 120.238 120.400 0.026 0.000 2.389 13 D HA -0.015 4.624 4.640 -0.002 0.000 0.206 13 D C 1.662 177.946 176.300 -0.028 0.000 1.055 13 D CA 0.314 54.333 54.000 0.031 0.000 0.856 13 D CB -0.019 40.815 40.800 0.056 0.000 0.957 13 D HN 0.339 nan 8.370 nan 0.000 0.509 14 E N 0.595 120.730 120.200 -0.109 0.000 2.153 14 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 14 E C -0.161 176.386 176.600 -0.088 0.000 0.988 14 E CA 0.891 57.224 56.400 -0.111 0.000 0.811 14 E CB 0.299 29.887 29.700 -0.187 0.000 0.746 14 E HN 0.153 nan 8.360 nan 0.000 0.466 31 A N -0.448 122.428 122.820 0.093 0.000 3.408 31 A HA -0.280 4.039 4.320 -0.002 0.000 0.269 31 A C 1.328 178.981 177.584 0.115 0.000 1.124 31 A CA 1.945 54.064 52.037 0.137 0.000 0.999 31 A CB -1.669 17.398 19.000 0.111 0.000 1.067 31 A HN 0.879 nan 8.150 nan 0.000 0.815 32 D N -0.364 120.081 120.400 0.075 0.000 2.378 32 D HA -0.066 4.573 4.640 -0.002 0.000 0.222 32 D C 1.040 177.389 176.300 0.081 0.000 0.980 32 D CA 1.167 55.204 54.000 0.062 0.000 0.907 32 D CB -0.401 40.421 40.800 0.038 0.000 0.899 32 D HN 0.883 nan 8.370 nan 0.000 0.527 33 N N -0.085 118.684 118.700 0.115 0.000 2.295 33 N HA 0.165 4.904 4.740 -0.002 0.000 0.221 33 N C 0.774 176.505 175.510 0.367 0.000 1.129 33 N CA -0.184 52.967 53.050 0.168 0.000 0.836 33 N CB 0.859 39.353 38.487 0.012 0.000 1.040 33 N HN -0.010 nan 8.380 nan 0.000 0.494 34 G N 1.008 109.952 108.800 0.240 0.000 2.273 34 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.280 34 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.280 34 G C -0.445 174.564 174.900 0.181 0.000 1.047 34 G CA 0.096 45.299 45.100 0.173 0.000 0.869 34 G HN 0.277 nan 8.290 nan 0.000 0.502 35 F N -0.086 119.890 119.950 0.043 0.000 2.482 35 F HA 0.634 5.160 4.527 -0.000 0.000 0.331 35 F C 0.877 176.722 175.800 0.075 0.000 1.115 35 F CA -0.930 57.108 58.000 0.063 0.000 0.955 35 F CB 1.511 40.546 39.000 0.059 0.000 1.136 35 F HN 0.025 nan 8.300 nan 0.000 0.452 36 R N 1.869 122.474 120.500 0.176 0.000 2.643 36 R HA 0.852 5.191 4.340 -0.002 0.000 0.272 36 R C -1.402 175.094 176.300 0.326 0.000 0.995 36 R CA -1.032 55.178 56.100 0.184 0.000 1.032 36 R CB 2.169 32.536 30.300 0.112 0.000 1.126 36 R HN 0.381 nan 8.270 nan 0.000 0.505 37 V N 0.352 120.465 119.914 0.333 0.000 2.735 37 V HA 0.602 4.721 4.120 -0.002 0.000 0.310 37 V C 0.007 176.398 176.094 0.494 0.000 1.061 37 V CA -0.907 61.611 62.300 0.364 0.000 0.913 37 V CB 2.140 34.102 31.823 0.232 0.000 1.005 37 V HN 0.955 nan 8.190 nan 0.000 0.428 38 G N 3.597 112.641 108.800 0.407 0.000 2.544 38 G HA2 0.776 4.735 3.960 -0.002 0.000 0.313 38 G HA3 0.776 4.735 3.960 -0.002 0.000 0.313 38 G C -1.113 173.898 174.900 0.185 0.000 1.316 38 G CA -0.487 44.856 45.100 0.405 0.000 0.944 38 G HN 0.578 nan 8.290 nan 0.000 0.489 39 I N 1.681 122.353 120.570 0.169 0.000 2.474 39 I HA 0.428 4.597 4.170 -0.002 0.000 0.294 39 I C -0.540 175.579 176.117 0.002 0.000 1.005 39 I CA -1.110 60.228 61.300 0.063 0.000 1.113 39 I CB 2.396 40.436 38.000 0.067 0.000 1.289 39 I HN 0.055 nan 8.210 nan 0.000 0.436 40 V N 3.755 123.634 119.914 -0.058 0.000 2.487 40 V HA 0.452 4.571 4.120 -0.002 0.000 0.298 40 V C 0.019 176.070 176.094 -0.073 0.000 1.028 40 V CA -0.551 61.677 62.300 -0.120 0.000 0.860 40 V CB 1.939 33.646 31.823 -0.193 0.000 0.991 40 V HN 0.864 nan 8.190 nan 0.000 0.427 41 T N 1.364 115.870 114.554 -0.079 0.000 2.823 41 T HA 0.750 5.099 4.350 -0.002 0.000 0.279 41 T C 0.319 175.003 174.700 -0.026 0.000 0.998 41 T CA -0.302 61.807 62.100 0.015 0.000 0.994 41 T CB 1.686 70.530 68.868 -0.039 0.000 0.960 41 T HN 0.900 nan 8.240 nan 0.000 0.448 42 G N 0.618 109.464 108.800 0.076 0.000 2.562 42 G HA2 0.483 4.442 3.960 -0.002 0.000 0.275 42 G HA3 0.483 4.442 3.960 -0.002 0.000 0.275 42 G C 1.000 175.926 174.900 0.043 0.000 1.196 42 G CA -0.516 44.606 45.100 0.038 0.000 0.908 42 G HN 1.033 nan 8.290 nan 0.000 0.524 43 G N -0.839 107.973 108.800 0.021 0.000 2.421 43 G HA2 0.382 4.341 3.960 -0.002 0.000 0.217 43 G HA3 0.382 4.341 3.960 -0.002 0.000 0.217 43 G C 1.272 176.223 174.900 0.084 0.000 1.143 43 G CA 0.996 46.113 45.100 0.028 0.000 0.784 43 G HN 1.908 nan 8.290 nan 0.000 0.541 44 G N -0.102 108.766 108.800 0.114 0.000 2.575 44 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.267 44 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.267 44 G C 1.498 176.466 174.900 0.112 0.000 1.264 44 G CA 1.416 46.598 45.100 0.137 0.000 0.935 44 G HN 1.330 nan 8.290 nan 0.000 0.568 45 S N -1.634 114.133 115.700 0.112 0.000 2.399 45 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 45 S C 2.225 176.894 174.600 0.115 0.000 1.022 45 S CA 2.493 60.749 58.200 0.094 0.000 0.983 45 S CB -0.712 62.533 63.200 0.077 0.000 0.803 45 S HN 1.151 nan 8.310 nan 0.000 0.480 46 T N 2.843 117.482 114.554 0.142 0.000 2.708 46 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 46 T C 2.242 177.111 174.700 0.281 0.000 1.037 46 T CA 1.453 63.683 62.100 0.218 0.000 1.146 46 T CB -0.887 68.086 68.868 0.175 0.000 0.865 46 T HN 0.644 nan 8.240 nan 0.000 0.435 47 A N 2.003 124.928 122.820 0.176 0.000 1.851 47 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 47 A C 2.371 180.053 177.584 0.163 0.000 1.195 47 A CA 1.584 53.716 52.037 0.158 0.000 0.622 47 A CB -0.595 18.460 19.000 0.092 0.000 0.831 47 A HN 0.415 nan 8.150 nan 0.000 0.444 48 R N -1.033 119.537 120.500 0.116 0.000 2.193 48 R HA -0.101 4.238 4.340 -0.002 0.000 0.229 48 R C 2.441 178.783 176.300 0.070 0.000 1.110 48 R CA 1.352 57.503 56.100 0.085 0.000 0.988 48 R CB -0.254 30.084 30.300 0.062 0.000 0.871 48 R HN 0.661 nan 8.270 nan 0.000 0.458 49 R N -0.082 120.460 120.500 0.071 0.000 2.062 49 R HA -0.120 4.220 4.340 -0.002 0.000 0.226 49 R C 1.490 177.746 176.300 -0.075 0.000 1.125 49 R CA 1.319 57.405 56.100 -0.024 0.000 0.966 49 R CB -0.242 30.011 30.300 -0.078 0.000 0.861 49 R HN 0.161 nan 8.270 nan 0.000 0.433 50 Y N 0.827 121.151 120.300 0.040 0.000 2.242 50 Y HA -0.106 4.444 4.550 -0.001 0.000 0.291 50 Y C 2.142 178.071 175.900 0.049 0.000 1.137 50 Y CA 1.497 59.624 58.100 0.045 0.000 1.181 50 Y CB -0.032 38.463 38.460 0.058 0.000 0.989 50 Y HN 0.047 nan 8.280 nan 0.000 0.527 51 I N -0.219 120.461 120.570 0.184 0.000 2.252 51 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 51 I C 2.119 178.284 176.117 0.079 0.000 1.102 51 I CA 1.467 62.843 61.300 0.126 0.000 1.385 51 I CB -0.357 37.703 38.000 0.101 0.000 1.064 51 I HN 0.142 nan 8.210 nan 0.000 0.414 52 K N 0.311 120.742 120.400 0.051 0.000 2.097 52 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 52 K C 2.062 178.670 176.600 0.014 0.000 1.050 52 K CA 1.112 57.414 56.287 0.026 0.000 0.938 52 K CB -0.210 32.296 32.500 0.010 0.000 0.718 52 K HN 0.112 nan 8.250 nan 0.000 0.442 53 L N 1.016 122.237 121.223 -0.003 0.000 2.056 53 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 53 L C 2.109 178.990 176.870 0.019 0.000 1.078 53 L CA 1.687 56.515 54.840 -0.019 0.000 0.749 53 L CB -0.713 41.296 42.059 -0.083 0.000 0.901 53 L HN 0.104 nan 8.230 nan 0.000 0.433 54 A N -0.321 122.532 122.820 0.055 0.000 1.855 54 A HA -0.224 4.095 4.320 -0.002 0.000 0.215 54 A C 2.538 180.158 177.584 0.060 0.000 1.191 54 A CA 1.612 53.693 52.037 0.073 0.000 0.613 54 A CB -0.688 18.381 19.000 0.115 0.000 0.829 54 A HN 0.475 nan 8.150 nan 0.000 0.442 55 R N -0.126 120.410 120.500 0.060 0.000 2.117 55 R HA -0.220 4.119 4.340 -0.002 0.000 0.243 55 R C 2.054 178.375 176.300 0.036 0.000 1.143 55 R CA 1.950 58.080 56.100 0.050 0.000 0.968 55 R CB -0.342 29.985 30.300 0.045 0.000 0.863 55 R HN 0.685 nan 8.270 nan 0.000 0.444 56 E N 0.434 120.650 120.200 0.027 0.000 2.219 56 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 56 E C 1.603 178.213 176.600 0.017 0.000 0.998 56 E CA 1.604 58.014 56.400 0.017 0.000 0.818 56 E CB -0.092 29.613 29.700 0.008 0.000 0.741 56 E HN 0.701 nan 8.360 nan 0.000 0.477 57 I N -5.185 115.398 120.570 0.022 0.000 4.018 57 I HA 0.434 4.603 4.170 -0.002 0.000 0.337 57 I C 1.004 177.136 176.117 0.024 0.000 1.327 57 I CA 0.391 61.703 61.300 0.019 0.000 1.100 57 I CB 0.837 38.846 38.000 0.015 0.000 1.025 57 I HN 0.104 nan 8.210 nan 0.000 0.396 58 G N 2.150 110.970 108.800 0.033 0.000 2.131 58 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.201 58 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.201 58 G C -0.053 174.881 174.900 0.056 0.000 1.000 58 G CA -0.308 44.816 45.100 0.039 0.000 0.680 58 G HN 0.276 nan 8.290 nan 0.000 0.514 59 I N 1.935 122.547 120.570 0.069 0.000 2.556 59 I HA 0.351 4.520 4.170 -0.002 0.000 0.284 59 I C 1.697 177.901 176.117 0.146 0.000 1.114 59 I CA 0.186 61.550 61.300 0.107 0.000 1.418 59 I CB 0.076 38.144 38.000 0.113 0.000 1.394 59 I HN 0.217 nan 8.210 nan 0.000 0.552 60 G N 4.373 113.303 108.800 0.216 0.000 2.647 60 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.234 60 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.234 60 G C 0.863 175.836 174.900 0.121 0.000 1.252 60 G CA -0.153 45.053 45.100 0.176 0.000 0.846 60 G HN 0.788 nan 8.290 nan 0.000 0.589 61 E N 0.869 121.097 120.200 0.046 0.000 2.153 61 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 61 E C 2.632 179.216 176.600 -0.028 0.000 0.988 61 E CA 1.702 58.112 56.400 0.018 0.000 0.811 61 E CB -0.265 29.436 29.700 0.002 0.000 0.746 61 E HN 0.521 nan 8.360 nan 0.000 0.466 62 A N -0.254 122.493 122.820 -0.121 0.000 1.865 62 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 62 A C 1.990 179.429 177.584 -0.242 0.000 1.191 62 A CA 1.764 53.645 52.037 -0.259 0.000 0.623 62 A CB -1.092 17.614 19.000 -0.490 0.000 0.826 62 A HN 0.420 nan 8.150 nan 0.000 0.444 63 Y N 0.306 120.633 120.300 0.046 0.000 2.242 63 Y HA -0.079 4.470 4.550 -0.002 0.000 0.291 63 Y C 2.188 178.131 175.900 0.072 0.000 1.137 63 Y CA 0.991 59.129 58.100 0.065 0.000 1.181 63 Y CB -0.649 37.852 38.460 0.067 0.000 0.989 63 Y HN 0.173 nan 8.280 nan 0.000 0.527 64 L N -0.424 120.907 121.223 0.180 0.000 2.127 64 L HA -0.234 4.105 4.340 -0.002 0.000 0.211 64 L C 1.783 178.711 176.870 0.097 0.000 1.089 64 L CA 1.351 56.273 54.840 0.135 0.000 0.757 64 L CB -0.501 41.616 42.059 0.097 0.000 0.899 64 L HN 0.187 nan 8.230 nan 0.000 0.434 65 D N -0.081 120.350 120.400 0.052 0.000 2.117 65 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 65 D C 2.258 178.569 176.300 0.019 0.000 0.982 65 D CA 0.827 54.836 54.000 0.016 0.000 0.828 65 D CB -0.050 40.736 40.800 -0.023 0.000 0.967 65 D HN 0.057 nan 8.370 nan 0.000 0.464 66 L N 0.820 122.072 121.223 0.050 0.000 2.013 66 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 66 L C 2.529 179.482 176.870 0.138 0.000 1.073 66 L CA 1.192 56.070 54.840 0.064 0.000 0.753 66 L CB -1.237 40.939 42.059 0.195 0.000 0.890 66 L HN 0.118 nan 8.230 nan 0.000 0.432 67 L N -1.067 120.283 121.223 0.212 0.000 2.079 67 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 67 L C 2.454 179.413 176.870 0.149 0.000 1.081 67 L CA 1.412 56.384 54.840 0.221 0.000 0.752 67 L CB -1.054 41.130 42.059 0.208 0.000 0.896 67 L HN 0.417 nan 8.230 nan 0.000 0.433 68 G N -0.034 108.824 108.800 0.097 0.000 2.408 68 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 68 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 68 G C 1.572 176.472 174.900 -0.001 0.000 1.150 68 G CA 0.500 45.634 45.100 0.056 0.000 0.776 68 G HN 0.278 nan 8.290 nan 0.000 0.542 69 I N -0.920 119.614 120.570 -0.060 0.000 2.179 69 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 69 I C 2.620 178.623 176.117 -0.190 0.000 1.088 69 I CA 1.091 62.279 61.300 -0.186 0.000 1.357 69 I CB -0.322 37.493 38.000 -0.309 0.000 1.051 69 I HN 0.262 nan 8.210 nan 0.000 0.409 70 W N 0.884 122.159 121.300 -0.041 0.000 2.338 70 W HA -0.214 4.446 4.660 -0.001 0.000 0.304 70 W C 2.825 179.286 176.519 -0.096 0.000 1.212 70 W CA 1.080 58.389 57.345 -0.059 0.000 1.264 70 W CB -0.286 29.131 29.460 -0.072 0.000 1.142 70 W HN 0.100 nan 8.180 nan 0.000 0.512 71 A N 0.292 123.185 122.820 0.122 0.000 1.908 71 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 71 A C 2.017 179.592 177.584 -0.015 0.000 1.181 71 A CA 2.561 54.612 52.037 0.023 0.000 0.627 71 A CB -1.393 17.627 19.000 0.033 0.000 0.818 71 A HN 0.308 nan 8.150 nan 0.000 0.445 72 S N -0.268 115.407 115.700 -0.043 0.000 2.399 72 S HA -0.176 4.294 4.470 -0.002 0.000 0.231 72 S C 1.982 176.487 174.600 -0.158 0.000 1.022 72 S CA 1.239 59.373 58.200 -0.111 0.000 0.983 72 S CB -0.417 62.706 63.200 -0.129 0.000 0.803 72 S HN 0.619 nan 8.310 nan 0.000 0.480 73 R N 0.266 120.705 120.500 -0.102 0.000 2.090 73 R HA 0.142 4.481 4.340 -0.002 0.000 0.228 73 R C 2.347 178.620 176.300 -0.046 0.000 1.110 73 R CA 1.104 57.133 56.100 -0.117 0.000 0.973 73 R CB -0.645 29.663 30.300 0.013 0.000 0.869 73 R HN 0.388 nan 8.270 nan 0.000 0.440 74 L N 1.546 122.810 121.223 0.069 0.000 2.081 74 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 74 L C 1.125 177.923 176.870 -0.119 0.000 1.080 74 L CA 1.877 56.752 54.840 0.060 0.000 0.754 74 L CB -0.572 41.494 42.059 0.012 0.000 0.893 74 L HN 0.161 nan 8.230 nan 0.000 0.433 75 N N -1.051 117.481 118.700 -0.279 0.000 2.270 75 N HA -0.064 4.675 4.740 -0.002 0.000 0.181 75 N C 1.818 176.995 175.510 -0.555 0.000 1.016 75 N CA 0.778 53.454 53.050 -0.624 0.000 0.870 75 N CB -0.137 37.800 38.487 -0.917 0.000 0.979 75 N HN 0.513 nan 8.380 nan 0.000 0.431 76 A N 0.562 123.146 122.820 -0.393 0.000 1.873 76 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 76 A C 1.632 178.965 177.584 -0.420 0.000 1.186 76 A CA 1.156 52.969 52.037 -0.372 0.000 0.616 76 A CB -0.864 17.885 19.000 -0.418 0.000 0.823 76 A HN 0.276 nan 8.150 nan 0.000 0.442 77 Y N -0.680 119.400 120.300 -0.366 0.000 2.128 77 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 77 Y C 2.272 177.682 175.900 -0.816 0.000 1.154 77 Y CA 1.423 59.119 58.100 -0.673 0.000 1.149 77 Y CB -0.707 37.361 38.460 -0.653 0.000 0.976 77 Y HN 0.326 nan 8.280 nan 0.000 0.505 78 L N -0.549 120.485 121.223 -0.315 0.000 2.042 78 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 78 L C 2.161 179.013 176.870 -0.031 0.000 1.076 78 L CA 1.573 56.331 54.840 -0.137 0.000 0.749 78 L CB -0.944 41.068 42.059 -0.077 0.000 0.893 78 L HN 0.059 nan 8.230 nan 0.000 0.432 79 V N -0.553 119.332 119.914 -0.049 0.000 2.358 79 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 79 V C 2.560 178.687 176.094 0.054 0.000 1.047 79 V CA 2.058 64.404 62.300 0.076 0.000 1.035 79 V CB -0.573 31.308 31.823 0.097 0.000 0.658 79 V HN 0.610 nan 8.190 nan 0.000 0.452 80 M N -0.370 119.205 119.600 -0.042 0.000 2.067 80 M HA -0.192 4.287 4.480 -0.002 0.000 0.260 80 M C 2.220 178.642 176.300 0.203 0.000 1.069 80 M CA 2.207 57.525 55.300 0.031 0.000 1.117 80 M CB -0.328 32.236 32.600 -0.061 0.000 1.334 80 M HN 0.315 nan 8.290 nan 0.000 0.407 81 F N 0.239 120.247 119.950 0.096 0.000 2.202 81 F HA -0.254 4.272 4.527 -0.002 0.000 0.301 81 F C 2.710 178.550 175.800 0.068 0.000 1.082 81 F CA 0.927 58.973 58.000 0.078 0.000 1.313 81 F CB -0.556 38.490 39.000 0.075 0.000 1.024 81 F HN 0.426 nan 8.300 nan 0.000 0.495 82 S N 0.247 116.104 115.700 0.263 0.000 2.461 82 S HA -0.039 4.431 4.470 -0.002 0.000 0.228 82 S C 1.441 176.127 174.600 0.143 0.000 1.005 82 S CA 0.511 58.818 58.200 0.179 0.000 0.942 82 S CB -0.588 62.711 63.200 0.165 0.000 0.776 82 S HN 0.424 nan 8.310 nan 0.000 0.514 83 L N 1.074 122.384 121.223 0.145 0.000 2.607 83 L HA 0.239 4.578 4.340 -0.002 0.000 0.228 83 L C 1.334 178.274 176.870 0.117 0.000 1.123 83 L CA -0.146 54.765 54.840 0.118 0.000 0.890 83 L CB -0.402 41.724 42.059 0.113 0.000 1.103 83 L HN 0.348 nan 8.230 nan 0.000 0.468 84 Q N 2.966 122.852 119.800 0.143 0.000 3.128 84 Q HA -0.210 4.129 4.340 -0.002 0.000 0.332 84 Q C -0.135 175.913 176.000 0.079 0.000 1.236 84 Q CA 1.498 57.377 55.803 0.125 0.000 1.163 84 Q CB -0.192 28.616 28.738 0.116 0.000 1.132 84 Q HN 0.736 nan 8.270 nan 0.000 0.454 85 D N 0.892 121.337 120.400 0.075 0.000 3.545 85 D HA -0.186 4.453 4.640 -0.002 0.000 0.316 85 D C 0.780 177.116 176.300 0.061 0.000 0.386 85 D CA 0.041 54.074 54.000 0.056 0.000 0.804 85 D CB -1.148 39.679 40.800 0.045 0.000 1.537 85 D HN 0.485 nan 8.370 nan 0.000 0.473 86 L N 1.463 122.728 121.223 0.069 0.000 2.418 86 L HA 0.451 4.790 4.340 -0.002 0.000 0.218 86 L C 1.291 178.211 176.870 0.083 0.000 1.125 86 L CA 1.039 55.919 54.840 0.067 0.000 0.835 86 L CB -0.024 42.076 42.059 0.069 0.000 0.953 86 L HN 0.330 nan 8.230 nan 0.000 0.454 87 A N -1.385 121.496 122.820 0.102 0.000 2.337 87 A HA 0.372 4.691 4.320 -0.002 0.000 0.331 87 A C -1.340 176.338 177.584 0.157 0.000 1.137 87 A CA -0.401 51.716 52.037 0.133 0.000 0.807 87 A CB 0.490 19.571 19.000 0.135 0.000 1.250 87 A HN 0.112 nan 8.150 nan 0.000 0.468 88 Y N 2.904 123.245 120.300 0.069 0.000 2.436 88 Y HA 0.275 4.825 4.550 -0.001 0.000 0.336 88 Y C 0.490 176.462 175.900 0.120 0.000 1.049 88 Y CA -0.955 57.184 58.100 0.064 0.000 1.294 88 Y CB 0.617 39.121 38.460 0.074 0.000 1.179 88 Y HN 0.537 nan 8.280 nan 0.000 0.520 89 M N 8.004 127.385 119.600 -0.365 0.000 3.698 89 M HA 0.034 4.513 4.480 -0.002 0.000 0.183 89 M C -0.561 175.628 176.300 -0.185 0.000 1.633 89 M CA 0.884 56.077 55.300 -0.178 0.000 1.740 89 M CB -2.146 30.407 32.600 -0.079 0.000 1.191 89 M HN 0.666 nan 8.290 nan 0.000 0.535 90 H N -0.724 118.211 119.070 -0.225 0.000 3.079 90 H HA 0.384 4.939 4.556 -0.002 0.000 0.356 90 H C -1.782 173.588 175.328 0.070 0.000 1.221 90 H CA -0.451 55.579 56.048 -0.030 0.000 1.185 90 H CB 2.143 31.880 29.762 -0.041 0.000 1.882 90 H HN 0.015 nan 8.280 nan 0.000 0.543 91 V N 6.917 126.468 119.914 -0.606 0.000 2.275 91 V HA 0.207 4.327 4.120 -0.002 0.000 0.272 91 V C -2.046 173.802 176.094 -0.409 0.000 1.028 91 V CA -1.408 60.608 62.300 -0.473 0.000 0.810 91 V CB 0.983 32.348 31.823 -0.764 0.000 1.043 91 V HN 0.552 nan 8.190 nan 0.000 0.453 92 P HA 0.037 nan 4.420 nan 0.000 0.264 92 P C -0.203 177.216 177.300 0.199 0.000 1.183 92 P CA 0.223 63.440 63.100 0.195 0.000 0.763 92 P CB 0.784 32.722 31.700 0.396 0.000 0.807 93 Q N 0.532 120.419 119.800 0.146 0.000 2.219 93 Q HA 0.185 4.524 4.340 -0.002 0.000 0.209 93 Q C 0.382 176.417 176.000 0.058 0.000 0.854 93 Q CA -0.070 55.801 55.803 0.114 0.000 0.960 93 Q CB 0.368 29.112 28.738 0.010 0.000 1.116 93 Q HN 0.610 nan 8.270 nan 0.000 0.500 94 S N -1.199 114.348 115.700 -0.255 0.000 2.565 94 S HA 0.261 4.730 4.470 -0.002 0.000 0.269 94 S C 0.109 173.997 174.600 -1.187 0.000 1.153 94 S CA -0.821 56.903 58.200 -0.794 0.000 0.835 94 S CB 1.193 64.200 63.200 -0.322 0.000 1.122 94 S HN 0.091 nan 8.310 nan 0.000 0.462 95 L N 1.691 122.108 121.223 -1.344 0.000 2.042 95 L HA -0.010 4.330 4.340 -0.002 0.000 0.210 95 L C 2.410 179.154 176.870 -0.209 0.000 1.076 95 L CA 2.163 56.592 54.840 -0.685 0.000 0.749 95 L CB -0.923 40.919 42.059 -0.361 0.000 0.893 95 L HN 0.924 nan 8.230 nan 0.000 0.432 96 E N -0.474 119.609 120.200 -0.195 0.000 2.049 96 E HA -0.292 4.057 4.350 -0.002 0.000 0.198 96 E C 2.093 178.681 176.600 -0.020 0.000 1.007 96 E CA 1.826 58.180 56.400 -0.077 0.000 0.809 96 E CB -0.268 29.387 29.700 -0.075 0.000 0.749 96 E HN 0.640 nan 8.360 nan 0.000 0.450 97 E N 0.022 120.210 120.200 -0.019 0.000 2.110 97 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 97 E C 1.861 178.545 176.600 0.140 0.000 0.988 97 E CA 0.772 57.219 56.400 0.080 0.000 0.804 97 E CB -0.187 29.596 29.700 0.139 0.000 0.745 97 E HN 0.194 nan 8.360 nan 0.000 0.458 98 F N 1.463 121.431 119.950 0.031 0.000 2.102 98 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 98 F C 1.964 177.842 175.800 0.129 0.000 1.105 98 F CA 1.314 59.390 58.000 0.127 0.000 1.239 98 F CB -0.126 38.949 39.000 0.124 0.000 0.991 98 F HN -0.086 nan 8.300 nan 0.000 0.474 99 I N 0.111 120.734 120.570 0.089 0.000 2.208 99 I HA -0.362 3.807 4.170 -0.002 0.000 0.245 99 I C 2.567 178.643 176.117 -0.069 0.000 1.097 99 I CA 1.799 63.112 61.300 0.022 0.000 1.363 99 I CB -0.697 37.331 38.000 0.048 0.000 1.051 99 I HN 0.342 nan 8.210 nan 0.000 0.413 100 Q N 0.819 120.575 119.800 -0.073 0.000 1.993 100 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 100 Q C 1.785 177.620 176.000 -0.276 0.000 0.984 100 Q CA 1.948 57.670 55.803 -0.135 0.000 0.837 100 Q CB 0.077 28.786 28.738 -0.048 0.000 0.902 100 Q HN 0.442 nan 8.270 nan 0.000 0.423 101 D N -0.259 120.054 120.400 -0.144 0.000 2.178 101 D HA -0.200 4.439 4.640 -0.002 0.000 0.201 101 D C 1.362 177.483 176.300 -0.298 0.000 0.980 101 D CA 0.659 54.563 54.000 -0.161 0.000 0.842 101 D CB -0.544 40.373 40.800 0.194 0.000 0.948 101 D HN 0.502 nan 8.370 nan 0.000 0.472 102 W N 1.728 122.688 121.300 -0.566 0.000 2.421 102 W HA -0.152 4.507 4.660 -0.003 0.000 0.270 102 W C 1.641 177.927 176.519 -0.387 0.000 1.233 102 W CA 0.865 57.885 57.345 -0.543 0.000 1.226 102 W CB 0.139 29.165 29.460 -0.724 0.000 1.121 102 W HN -0.078 nan 8.180 nan 0.000 0.579 103 S N 0.004 115.441 115.700 -0.438 0.000 2.383 103 S HA -0.246 4.223 4.470 -0.002 0.000 0.229 103 S C 0.959 175.233 174.600 -0.543 0.000 1.030 103 S CA 1.707 59.616 58.200 -0.486 0.000 1.002 103 S CB -0.748 62.142 63.200 -0.517 0.000 0.829 103 S HN 0.463 nan 8.310 nan 0.000 0.467 104 H N 0.757 119.590 119.070 -0.396 0.000 2.568 104 H HA 0.193 4.749 4.556 -0.001 0.000 0.281 104 H C 1.693 176.837 175.328 -0.306 0.000 1.028 104 H CA 0.331 56.166 56.048 -0.355 0.000 1.199 104 H CB -0.546 28.913 29.762 -0.505 0.000 1.352 104 H HN 0.479 nan 8.280 nan 0.000 0.605 105 G N 0.407 108.992 108.800 -0.358 0.000 2.203 105 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 105 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 105 G C 0.130 174.852 174.900 -0.296 0.000 1.012 105 G CA 0.501 45.378 45.100 -0.372 0.000 0.749 105 G HN 0.432 nan 8.290 nan 0.000 0.512 106 K N -0.917 119.329 120.400 -0.257 0.000 2.352 106 K HA 0.635 4.954 4.320 -0.002 0.000 0.240 106 K C 0.533 177.070 176.600 -0.104 0.000 1.017 106 K CA -1.105 55.118 56.287 -0.107 0.000 0.851 106 K CB 2.286 34.817 32.500 0.051 0.000 1.261 106 K HN -0.002 nan 8.250 nan 0.000 0.451 107 V N 1.915 121.842 119.914 0.020 0.000 2.694 107 V HA 0.005 4.124 4.120 -0.002 0.000 0.306 107 V C -0.089 176.129 176.094 0.208 0.000 1.054 107 V CA 0.110 62.483 62.300 0.123 0.000 1.161 107 V CB 0.754 32.659 31.823 0.138 0.000 0.916 107 V HN 0.367 nan 8.190 nan 0.000 0.490 108 V N 5.399 125.521 119.914 0.346 0.000 2.540 108 V HA 0.467 4.586 4.120 -0.002 0.000 0.302 108 V C -0.288 176.013 176.094 0.344 0.000 1.035 108 V CA -0.580 61.951 62.300 0.385 0.000 0.873 108 V CB 2.063 34.183 31.823 0.495 0.000 0.992 108 V HN 0.589 nan 8.190 nan 0.000 0.428 109 V N 3.840 123.880 119.914 0.210 0.000 2.384 109 V HA 0.610 4.729 4.120 -0.002 0.000 0.287 109 V C 0.159 176.267 176.094 0.024 0.000 1.020 109 V CA -0.213 62.141 62.300 0.090 0.000 0.850 109 V CB 1.814 33.632 31.823 -0.009 0.000 0.987 109 V HN 0.984 nan 8.190 nan 0.000 0.436 110 T N 2.930 117.482 114.554 -0.003 0.000 2.942 110 T HA 0.823 5.172 4.350 -0.002 0.000 0.289 110 T C 0.408 174.974 174.700 -0.223 0.000 1.044 110 T CA -0.143 61.906 62.100 -0.085 0.000 1.023 110 T CB 2.145 70.969 68.868 -0.074 0.000 1.123 110 T HN 0.898 nan 8.240 nan 0.000 0.512 111 G N -0.419 108.209 108.800 -0.287 0.000 3.257 111 G HA2 0.683 4.642 3.960 -0.002 0.000 0.205 111 G HA3 0.683 4.642 3.960 -0.002 0.000 0.205 111 G C 0.225 174.857 174.900 -0.447 0.000 1.234 111 G CA -0.435 44.476 45.100 -0.314 0.000 0.918 111 G HN 0.908 nan 8.290 nan 0.000 0.602 112 G N -1.615 106.967 108.800 -0.363 0.000 2.699 112 G HA2 0.388 4.347 3.960 -0.002 0.000 0.246 112 G HA3 0.388 4.347 3.960 -0.002 0.000 0.246 112 G C -0.256 174.480 174.900 -0.274 0.000 1.219 112 G CA 0.069 44.946 45.100 -0.371 0.000 0.866 112 G HN 0.199 nan 8.290 nan 0.000 0.572 113 F N -1.262 118.587 119.950 -0.169 0.000 2.362 113 F HA 0.363 4.889 4.527 -0.001 0.000 0.264 113 F C 1.052 176.769 175.800 -0.137 0.000 0.905 113 F CA 0.067 57.978 58.000 -0.147 0.000 1.142 113 F CB -0.261 38.672 39.000 -0.111 0.000 1.250 113 F HN 0.408 nan 8.300 nan 0.000 0.771 114 Q N 0.815 120.689 119.800 0.124 0.000 2.394 114 Q HA 0.418 4.757 4.340 -0.002 0.000 0.273 114 Q C -2.805 173.185 176.000 -0.017 0.000 1.089 114 Q CA -2.077 53.742 55.803 0.026 0.000 0.812 114 Q CB 2.711 31.468 28.738 0.032 0.000 1.353 114 Q HN -0.135 nan 8.270 nan 0.000 0.438 115 P HA 0.094 nan 4.420 nan 0.000 0.270 115 P C 0.002 177.279 177.300 -0.039 0.000 1.227 115 P CA 1.202 64.273 63.100 -0.049 0.000 0.788 115 P CB 0.396 32.054 31.700 -0.070 0.000 0.926 116 G N -0.849 107.928 108.800 -0.037 0.000 2.162 116 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.260 116 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.260 116 G C 0.055 174.938 174.900 -0.028 0.000 0.976 116 G CA 0.601 45.683 45.100 -0.030 0.000 0.655 116 G HN 0.819 nan 8.290 nan 0.000 0.533 117 Q N -1.193 118.586 119.800 -0.034 0.000 2.943 117 Q HA 0.778 5.117 4.340 -0.002 0.000 0.341 117 Q C -0.283 175.685 176.000 -0.052 0.000 0.858 117 Q CA -0.069 55.711 55.803 -0.039 0.000 0.804 117 Q CB 1.181 29.898 28.738 -0.036 0.000 1.399 117 Q HN 1.021 nan 8.270 nan 0.000 0.511 118 S N -1.295 114.366 115.700 -0.065 0.000 2.667 118 S HA 0.363 4.832 4.470 -0.002 0.000 0.292 118 S C 0.734 175.262 174.600 -0.121 0.000 1.126 118 S CA 0.114 58.267 58.200 -0.078 0.000 0.881 118 S CB 1.216 64.381 63.200 -0.058 0.000 1.132 118 S HN 0.814 nan 8.310 nan 0.000 0.492 119 T N -1.429 113.044 114.554 -0.134 0.000 2.977 119 T HA -0.007 4.342 4.350 -0.002 0.000 0.271 119 T C 1.869 176.468 174.700 -0.169 0.000 1.105 119 T CA 1.115 63.101 62.100 -0.190 0.000 1.116 119 T CB -0.886 67.886 68.868 -0.160 0.000 0.878 119 T HN 0.940 nan 8.240 nan 0.000 0.509 120 A N 1.927 124.677 122.820 -0.117 0.000 1.873 120 A HA 0.349 4.668 4.320 -0.002 0.000 0.215 120 A C 2.860 180.377 177.584 -0.112 0.000 1.186 120 A CA 1.682 53.658 52.037 -0.100 0.000 0.616 120 A CB -1.454 17.504 19.000 -0.070 0.000 0.823 120 A HN 0.702 nan 8.150 nan 0.000 0.442 121 A N -0.418 122.340 122.820 -0.103 0.000 1.865 121 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 121 A C 2.250 179.764 177.584 -0.117 0.000 1.191 121 A CA 2.024 54.008 52.037 -0.089 0.000 0.623 121 A CB -1.193 17.768 19.000 -0.066 0.000 0.826 121 A HN 0.435 nan 8.150 nan 0.000 0.444 122 V N -0.060 119.738 119.914 -0.193 0.000 2.252 122 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 122 V C 3.090 179.008 176.094 -0.293 0.000 1.056 122 V CA 2.219 64.325 62.300 -0.324 0.000 1.022 122 V CB -1.398 30.015 31.823 -0.684 0.000 0.641 122 V HN 0.667 nan 8.190 nan 0.000 0.445 123 A N -0.123 122.539 122.820 -0.263 0.000 1.892 123 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 123 A C 2.428 179.889 177.584 -0.205 0.000 1.188 123 A CA 2.699 54.596 52.037 -0.233 0.000 0.631 123 A CB -0.955 17.944 19.000 -0.167 0.000 0.822 123 A HN 0.633 nan 8.150 nan 0.000 0.447 124 A N -0.348 122.381 122.820 -0.152 0.000 1.845 124 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 124 A C 2.196 179.701 177.584 -0.131 0.000 1.195 124 A CA 1.569 53.532 52.037 -0.122 0.000 0.616 124 A CB -0.839 18.108 19.000 -0.087 0.000 0.832 124 A HN 0.486 nan 8.150 nan 0.000 0.443 125 L N -0.605 120.555 121.223 -0.106 0.000 1.991 125 L HA -0.261 4.078 4.340 -0.002 0.000 0.221 125 L C 2.568 179.344 176.870 -0.158 0.000 1.079 125 L CA 1.756 56.549 54.840 -0.079 0.000 0.778 125 L CB -0.761 41.308 42.059 0.017 0.000 0.893 125 L HN 0.273 nan 8.230 nan 0.000 0.437 126 V N -0.192 119.556 119.914 -0.275 0.000 2.392 126 V HA -0.330 3.790 4.120 -0.002 0.000 0.249 126 V C 2.665 178.476 176.094 -0.473 0.000 1.059 126 V CA 1.860 63.791 62.300 -0.615 0.000 1.051 126 V CB -0.725 30.499 31.823 -0.998 0.000 0.658 126 V HN 0.532 nan 8.190 nan 0.000 0.455 127 A N -0.976 121.656 122.820 -0.314 0.000 1.930 127 A HA -0.243 4.077 4.320 -0.002 0.000 0.217 127 A C 2.222 179.703 177.584 -0.171 0.000 1.175 127 A CA 1.908 53.810 52.037 -0.226 0.000 0.627 127 A CB -0.391 18.516 19.000 -0.155 0.000 0.815 127 A HN 0.637 nan 8.150 nan 0.000 0.443 128 E N -0.187 119.927 120.200 -0.143 0.000 1.999 128 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 128 E C 2.244 178.787 176.600 -0.095 0.000 0.995 128 E CA 0.950 57.291 56.400 -0.097 0.000 0.825 128 E CB -0.304 29.350 29.700 -0.076 0.000 0.777 128 E HN 0.463 nan 8.360 nan 0.000 0.459 129 A N 0.694 123.458 122.820 -0.093 0.000 2.009 129 A HA -0.239 4.080 4.320 -0.002 0.000 0.222 129 A C 2.181 179.715 177.584 -0.083 0.000 1.175 129 A CA 2.349 54.354 52.037 -0.054 0.000 0.651 129 A CB -0.735 18.265 19.000 -0.000 0.000 0.815 129 A HN 0.415 nan 8.150 nan 0.000 0.459 130 S N -1.965 113.619 115.700 -0.195 0.000 2.575 130 S HA 0.260 4.729 4.470 -0.002 0.000 0.215 130 S C 0.604 175.123 174.600 -0.134 0.000 0.966 130 S CA 0.734 58.723 58.200 -0.351 0.000 0.911 130 S CB -0.437 62.294 63.200 -0.782 0.000 0.780 130 S HN 0.922 nan 8.310 nan 0.000 0.514 131 S N 0.756 116.407 115.700 -0.083 0.000 3.682 131 S HA -0.137 4.332 4.470 -0.002 0.000 0.354 131 S C 0.013 174.589 174.600 -0.040 0.000 1.034 131 S CA 0.580 58.758 58.200 -0.038 0.000 1.084 131 S CB -2.301 60.901 63.200 0.004 0.000 0.903 131 S HN 0.682 nan 8.310 nan 0.000 0.470 132 S N 0.594 116.252 115.700 -0.070 0.000 2.475 132 S HA 0.290 4.759 4.470 -0.002 0.000 0.281 132 S C 1.236 175.814 174.600 -0.036 0.000 1.198 132 S CA -0.904 57.265 58.200 -0.051 0.000 1.063 132 S CB 1.430 64.587 63.200 -0.072 0.000 0.972 132 S HN 0.431 nan 8.310 nan 0.000 0.486 133 K N 1.308 121.698 120.400 -0.017 0.000 2.305 133 K HA 0.048 4.367 4.320 -0.002 0.000 0.199 133 K C 0.078 176.683 176.600 0.009 0.000 1.047 133 K CA 0.725 57.009 56.287 -0.004 0.000 0.976 133 K CB 0.225 32.728 32.500 0.006 0.000 0.765 133 K HN 0.463 nan 8.250 nan 0.000 0.474 134 T N 1.418 115.988 114.554 0.027 0.000 2.824 134 T HA 0.357 4.706 4.350 -0.002 0.000 0.282 134 T C -1.249 173.459 174.700 0.014 0.000 0.993 134 T CA -0.717 61.403 62.100 0.033 0.000 0.967 134 T CB 1.839 70.757 68.868 0.083 0.000 0.960 134 T HN -0.103 nan 8.240 nan 0.000 0.441 135 L N 4.716 125.932 121.223 -0.011 0.000 2.324 135 L HA 0.574 4.913 4.340 -0.002 0.000 0.274 135 L C -0.871 175.981 176.870 -0.029 0.000 1.012 135 L CA -0.655 54.166 54.840 -0.031 0.000 0.859 135 L CB 0.695 42.721 42.059 -0.055 0.000 1.224 135 L HN 0.447 nan 8.230 nan 0.000 0.429 136 V N 5.844 125.746 119.914 -0.019 0.000 2.455 136 V HA 0.248 4.367 4.120 -0.002 0.000 0.273 136 V C 0.185 176.255 176.094 -0.041 0.000 1.045 136 V CA -0.382 61.902 62.300 -0.026 0.000 0.976 136 V CB 1.249 33.062 31.823 -0.016 0.000 0.993 136 V HN 0.492 nan 8.190 nan 0.000 0.475 137 V N 5.540 125.426 119.914 -0.046 0.000 2.259 137 V HA 0.472 4.591 4.120 -0.002 0.000 0.267 137 V C 0.667 176.734 176.094 -0.045 0.000 1.051 137 V CA -0.504 61.767 62.300 -0.048 0.000 0.830 137 V CB 1.112 32.904 31.823 -0.052 0.000 1.080 137 V HN 0.937 nan 8.190 nan 0.000 0.467 138 A N 3.715 126.514 122.820 -0.035 0.000 2.376 138 A HA 0.634 4.953 4.320 -0.002 0.000 0.298 138 A C 0.373 177.988 177.584 0.052 0.000 1.271 138 A CA 0.133 52.164 52.037 -0.009 0.000 0.926 138 A CB 0.566 19.562 19.000 -0.007 0.000 1.141 138 A HN 0.667 nan 8.150 nan 0.000 0.539 139 T N 0.477 114.995 114.554 -0.060 0.000 2.718 139 T HA 0.305 4.654 4.350 -0.002 0.000 0.267 139 T C 1.349 175.737 174.700 -0.520 0.000 0.957 139 T CA 0.049 62.083 62.100 -0.110 0.000 1.025 139 T CB 0.698 69.503 68.868 -0.106 0.000 1.355 139 T HN 0.743 nan 8.240 nan 0.000 0.572 140 N N -0.249 118.161 118.700 -0.483 0.000 2.424 140 N HA 0.101 4.840 4.740 -0.002 0.000 0.178 140 N C 0.046 175.316 175.510 -0.400 0.000 1.060 140 N CA -0.070 52.614 53.050 -0.610 0.000 0.901 140 N CB 0.236 38.533 38.487 -0.315 0.000 0.979 140 N HN 0.149 nan 8.380 nan 0.000 0.451 141 V N 2.108 121.811 119.914 -0.353 0.000 2.465 141 V HA 0.033 4.152 4.120 -0.002 0.000 0.279 141 V C 0.503 176.399 176.094 -0.330 0.000 1.045 141 V CA -0.342 61.704 62.300 -0.423 0.000 0.938 141 V CB 1.465 32.981 31.823 -0.512 0.000 0.986 141 V HN 0.042 nan 8.190 nan 0.000 0.467 142 D N 2.999 123.247 120.400 -0.255 0.000 2.228 142 D HA 0.016 4.655 4.640 -0.002 0.000 0.203 142 D C 0.997 177.261 176.300 -0.060 0.000 0.988 142 D CA 1.832 55.775 54.000 -0.095 0.000 0.864 142 D CB 0.253 41.075 40.800 0.037 0.000 0.928 142 D HN 0.817 nan 8.370 nan 0.000 0.469 143 G N -1.741 107.010 108.800 -0.082 0.000 2.619 143 G HA2 0.271 4.230 3.960 -0.002 0.000 0.146 143 G HA3 0.271 4.230 3.960 -0.002 0.000 0.146 143 G C -1.476 173.413 174.900 -0.018 0.000 1.192 143 G CA -0.356 44.733 45.100 -0.018 0.000 1.063 143 G HN -0.090 nan 8.290 nan 0.000 0.538 144 V N 2.439 122.400 119.914 0.079 0.000 2.270 144 V HA 0.420 4.539 4.120 -0.002 0.000 0.263 144 V C -0.658 175.577 176.094 0.234 0.000 1.066 144 V CA -0.736 61.618 62.300 0.091 0.000 0.857 144 V CB -0.476 31.375 31.823 0.046 0.000 1.099 144 V HN 0.397 nan 8.190 nan 0.000 0.476 145 Y N 1.987 122.274 120.300 -0.021 0.000 2.289 145 Y HA 0.395 4.944 4.550 -0.002 0.000 0.332 145 Y C 1.352 177.244 175.900 -0.013 0.000 1.324 145 Y CA -0.820 57.270 58.100 -0.016 0.000 1.478 145 Y CB 0.820 39.269 38.460 -0.019 0.000 1.378 145 Y HN 0.428 nan 8.280 nan 0.000 0.558 146 E N 0.037 120.328 120.200 0.152 0.000 2.441 146 E HA 0.159 4.508 4.350 -0.002 0.000 0.207 146 E C -0.617 176.025 176.600 0.071 0.000 0.803 146 E CA 0.626 57.074 56.400 0.079 0.000 1.240 146 E CB 0.615 30.338 29.700 0.038 0.000 1.233 146 E HN 0.652 nan 8.360 nan 0.000 0.590 147 K N 0.449 120.890 120.400 0.069 0.000 2.395 147 K HA 0.304 4.623 4.320 -0.002 0.000 0.245 147 K C -0.966 175.685 176.600 0.085 0.000 1.017 147 K CA -0.709 55.610 56.287 0.053 0.000 0.852 147 K CB 1.348 33.856 32.500 0.014 0.000 1.311 147 K HN -0.206 nan 8.250 nan 0.000 0.452 148 D N 1.800 122.241 120.400 0.069 0.000 2.705 148 D HA -0.102 4.537 4.640 -0.002 0.000 0.240 148 D C -2.004 174.392 176.300 0.160 0.000 1.137 148 D CA 0.489 54.541 54.000 0.086 0.000 0.677 148 D CB -0.759 40.072 40.800 0.051 0.000 1.049 148 D HN 0.441 nan 8.370 nan 0.000 0.427 156 K N 3.244 123.452 120.400 -0.321 0.000 2.551 156 K HA 0.722 5.041 4.320 -0.002 0.000 0.269 156 K C -1.770 174.592 176.600 -0.397 0.000 0.949 156 K CA -0.607 55.496 56.287 -0.306 0.000 0.849 156 K CB 2.316 34.723 32.500 -0.154 0.000 1.411 156 K HN 0.658 nan 8.250 nan 0.000 0.432 157 L N 4.810 125.864 121.223 -0.280 0.000 2.289 157 L HA 0.512 4.851 4.340 -0.002 0.000 0.285 157 L C -0.877 175.997 176.870 0.005 0.000 1.049 157 L CA -0.508 54.279 54.840 -0.089 0.000 0.804 157 L CB 0.786 42.900 42.059 0.091 0.000 1.195 157 L HN 0.616 nan 8.230 nan 0.000 0.428 158 I N 8.264 128.865 120.570 0.051 0.000 2.379 158 I HA 0.185 4.354 4.170 -0.002 0.000 0.290 158 I C -1.190 174.973 176.117 0.077 0.000 1.063 158 I CA -1.919 59.413 61.300 0.053 0.000 1.351 158 I CB 0.871 38.903 38.000 0.053 0.000 1.410 158 I HN 0.472 nan 8.210 nan 0.000 0.505 159 P HA -0.062 nan 4.420 nan 0.000 0.222 159 P C 0.029 177.479 177.300 0.250 0.000 1.153 159 P CA 1.393 64.602 63.100 0.181 0.000 0.798 159 P CB 0.581 32.410 31.700 0.215 0.000 0.796 160 H N -1.444 117.632 119.070 0.009 0.000 2.966 160 H HA 0.713 5.268 4.556 -0.002 0.000 0.330 160 H C 0.146 175.477 175.328 0.006 0.000 1.292 160 H CA -0.622 55.430 56.048 0.007 0.000 1.127 160 H CB 1.471 31.235 29.762 0.004 0.000 1.863 160 H HN -0.112 nan 8.280 nan 0.000 0.543 161 L N -2.564 118.730 121.223 0.119 0.000 3.075 161 L HA 0.650 4.989 4.340 -0.002 0.000 0.310 161 L C -1.401 175.494 176.870 0.042 0.000 0.853 161 L CA -0.876 54.003 54.840 0.065 0.000 1.081 161 L CB 1.388 43.468 42.059 0.036 0.000 1.683 161 L HN 0.823 nan 8.230 nan 0.000 0.354 162 T N -4.228 110.341 114.554 0.024 0.000 2.865 162 T HA 0.436 4.785 4.350 -0.002 0.000 0.294 162 T C 0.886 175.588 174.700 0.004 0.000 1.119 162 T CA 0.092 62.201 62.100 0.015 0.000 1.007 162 T CB 1.454 70.332 68.868 0.016 0.000 1.225 162 T HN 1.141 nan 8.240 nan 0.000 0.515 163 T N -0.983 113.571 114.554 -0.001 0.000 2.869 163 T HA -0.182 4.167 4.350 -0.002 0.000 0.270 163 T C 1.480 176.178 174.700 -0.004 0.000 1.082 163 T CA 1.480 63.576 62.100 -0.006 0.000 1.123 163 T CB -0.548 68.315 68.868 -0.008 0.000 0.856 163 T HN 0.711 nan 8.240 nan 0.000 0.499 164 Q N 0.019 119.819 119.800 -0.000 0.000 2.373 164 Q HA 0.058 4.397 4.340 -0.002 0.000 0.210 164 Q C 1.925 177.926 176.000 0.002 0.000 0.913 164 Q CA 0.368 56.170 55.803 -0.000 0.000 0.911 164 Q CB 0.166 28.905 28.738 0.001 0.000 1.040 164 Q HN 0.519 nan 8.270 nan 0.000 0.521 165 D N 1.277 121.681 120.400 0.006 0.000 2.103 165 D HA -0.184 4.455 4.640 -0.002 0.000 0.190 165 D C 1.910 178.214 176.300 0.006 0.000 0.997 165 D CA 1.142 55.148 54.000 0.009 0.000 0.833 165 D CB 0.034 40.843 40.800 0.015 0.000 0.961 165 D HN 0.112 nan 8.370 nan 0.000 0.447 166 L N 1.556 122.782 121.223 0.004 0.000 2.042 166 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 166 L C 2.248 179.117 176.870 -0.001 0.000 1.076 166 L CA 1.474 56.315 54.840 0.001 0.000 0.749 166 L CB -0.397 41.659 42.059 -0.005 0.000 0.893 166 L HN -0.116 nan 8.230 nan 0.000 0.432 167 R N 0.342 120.840 120.500 -0.003 0.000 2.143 167 R HA -0.238 4.101 4.340 -0.002 0.000 0.239 167 R C 2.267 178.566 176.300 -0.002 0.000 1.126 167 R CA 2.151 58.248 56.100 -0.004 0.000 0.927 167 R CB -0.809 29.488 30.300 -0.004 0.000 0.860 167 R HN 0.480 nan 8.270 nan 0.000 0.433 168 K N 0.037 120.438 120.400 0.000 0.000 1.973 168 K HA -0.122 4.197 4.320 -0.002 0.000 0.212 168 K C 1.370 177.972 176.600 0.003 0.000 1.047 168 K CA 0.667 56.955 56.287 0.002 0.000 0.937 168 K CB -0.524 31.978 32.500 0.003 0.000 0.721 168 K HN -0.040 nan 8.250 nan 0.000 0.440 184 L N 3.424 124.626 121.223 -0.034 0.000 2.288 184 L HA 0.240 4.579 4.340 -0.002 0.000 0.283 184 L C -0.179 176.672 176.870 -0.032 0.000 1.072 184 L CA -0.724 54.093 54.840 -0.037 0.000 0.862 184 L CB 0.230 42.267 42.059 -0.037 0.000 1.245 184 L HN 0.322 nan 8.230 nan 0.000 0.432 185 D N 4.094 124.474 120.400 -0.033 0.000 2.300 185 D HA -0.031 4.608 4.640 -0.002 0.000 0.235 185 D C -1.689 174.595 176.300 -0.027 0.000 1.338 185 D CA -0.889 53.094 54.000 -0.028 0.000 0.903 185 D CB 0.313 41.095 40.800 -0.031 0.000 1.180 185 D HN 0.194 nan 8.370 nan 0.000 0.485 186 P HA -0.210 nan 4.420 nan 0.000 0.213 186 P C 2.018 179.304 177.300 -0.023 0.000 1.170 186 P CA 0.965 64.052 63.100 -0.021 0.000 0.902 186 P CB -0.070 31.620 31.700 -0.018 0.000 0.789 187 L N 0.170 121.378 121.223 -0.025 0.000 2.013 187 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 187 L C 2.593 179.443 176.870 -0.033 0.000 1.073 187 L CA 2.374 57.198 54.840 -0.027 0.000 0.753 187 L CB -1.678 40.365 42.059 -0.026 0.000 0.890 187 L HN -0.044 nan 8.230 nan 0.000 0.432 188 A N -0.178 122.618 122.820 -0.039 0.000 1.883 188 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 188 A C 2.262 179.822 177.584 -0.040 0.000 1.186 188 A CA 2.339 54.347 52.037 -0.047 0.000 0.624 188 A CB -0.976 17.992 19.000 -0.053 0.000 0.822 188 A HN 0.565 nan 8.150 nan 0.000 0.444 189 I N -0.597 119.953 120.570 -0.033 0.000 2.179 189 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 189 I C 2.526 178.627 176.117 -0.026 0.000 1.088 189 I CA 1.883 63.166 61.300 -0.028 0.000 1.357 189 I CB -0.396 37.590 38.000 -0.022 0.000 1.051 189 I HN 0.399 nan 8.210 nan 0.000 0.409 190 K N 1.340 121.725 120.400 -0.025 0.000 2.044 190 K HA -0.228 4.091 4.320 -0.002 0.000 0.210 190 K C 2.136 178.721 176.600 -0.025 0.000 1.049 190 K CA 1.714 57.988 56.287 -0.022 0.000 0.927 190 K CB 0.027 32.514 32.500 -0.021 0.000 0.713 190 K HN 0.171 nan 8.250 nan 0.000 0.443 191 I N 1.398 121.949 120.570 -0.031 0.000 2.163 191 I HA -0.211 3.958 4.170 -0.002 0.000 0.240 191 I C 2.561 178.656 176.117 -0.037 0.000 1.081 191 I CA 1.231 62.510 61.300 -0.036 0.000 1.353 191 I CB -1.421 36.553 38.000 -0.044 0.000 1.054 191 I HN 0.188 nan 8.210 nan 0.000 0.407 192 V N -1.024 118.866 119.914 -0.039 0.000 2.568 192 V HA -0.213 3.906 4.120 -0.002 0.000 0.253 192 V C 2.116 178.194 176.094 -0.027 0.000 1.072 192 V CA 1.550 63.828 62.300 -0.037 0.000 1.084 192 V CB -0.977 30.824 31.823 -0.037 0.000 0.676 192 V HN 0.394 nan 8.190 nan 0.000 0.469 193 E N 1.329 121.515 120.200 -0.024 0.000 2.014 193 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 193 E C 2.444 179.034 176.600 -0.017 0.000 0.980 193 E CA 1.215 57.604 56.400 -0.018 0.000 0.807 193 E CB -0.290 29.401 29.700 -0.016 0.000 0.770 193 E HN 0.750 nan 8.360 nan 0.000 0.451 194 R N 0.452 120.941 120.500 -0.019 0.000 2.170 194 R HA -0.050 4.289 4.340 -0.002 0.000 0.242 194 R C 1.450 177.739 176.300 -0.018 0.000 1.145 194 R CA 1.722 57.811 56.100 -0.017 0.000 0.984 194 R CB -0.146 30.143 30.300 -0.018 0.000 0.869 194 R HN -0.085 nan 8.270 nan 0.000 0.455 195 S N 0.024 115.711 115.700 -0.023 0.000 2.578 195 S HA 0.204 4.673 4.470 -0.002 0.000 0.231 195 S C -0.663 173.924 174.600 -0.021 0.000 0.994 195 S CA -0.491 57.694 58.200 -0.024 0.000 0.956 195 S CB 0.420 63.601 63.200 -0.032 0.000 0.870 195 S HN 0.314 nan 8.310 nan 0.000 0.494 196 K N 1.543 121.932 120.400 -0.018 0.000 4.007 196 K HA -0.173 4.146 4.320 -0.002 0.000 0.279 196 K C -0.947 175.644 176.600 -0.016 0.000 0.919 196 K CA 0.487 56.765 56.287 -0.014 0.000 0.800 196 K CB -1.559 30.935 32.500 -0.009 0.000 1.572 196 K HN 0.445 nan 8.250 nan 0.000 0.443 197 I N 1.713 122.270 120.570 -0.022 0.000 2.354 197 I HA 0.197 4.366 4.170 -0.002 0.000 0.292 197 I C 0.760 176.865 176.117 -0.021 0.000 0.989 197 I CA -0.833 60.453 61.300 -0.024 0.000 1.188 197 I CB 1.371 39.348 38.000 -0.038 0.000 1.342 197 I HN 0.236 nan 8.210 nan 0.000 0.457 198 R N 6.156 126.648 120.500 -0.014 0.000 2.265 198 R HA 0.528 4.867 4.340 -0.002 0.000 0.314 198 R C -1.419 174.867 176.300 -0.024 0.000 1.053 198 R CA -0.483 55.608 56.100 -0.016 0.000 0.931 198 R CB 1.001 31.297 30.300 -0.007 0.000 1.024 198 R HN 0.372 nan 8.270 nan 0.000 0.457 199 V N 5.715 125.608 119.914 -0.035 0.000 2.432 199 V HA 0.252 4.371 4.120 -0.002 0.000 0.275 199 V C -0.104 175.959 176.094 -0.052 0.000 1.043 199 V CA -0.696 61.579 62.300 -0.042 0.000 0.925 199 V CB 1.116 32.913 31.823 -0.044 0.000 0.985 199 V HN 0.655 nan 8.190 nan 0.000 0.466 200 I N 5.715 126.256 120.570 -0.049 0.000 2.359 200 I HA 0.304 4.473 4.170 -0.002 0.000 0.284 200 I C 0.026 176.108 176.117 -0.057 0.000 1.018 200 I CA -0.069 61.196 61.300 -0.059 0.000 1.173 200 I CB 1.591 39.563 38.000 -0.047 0.000 1.326 200 I HN 0.286 nan 8.210 nan 0.000 0.462 201 V N 8.060 127.936 119.914 -0.063 0.000 2.498 201 V HA 0.575 4.694 4.120 -0.002 0.000 0.279 201 V C 0.330 176.384 176.094 -0.066 0.000 1.048 201 V CA -0.258 62.004 62.300 -0.064 0.000 0.967 201 V CB 0.940 32.725 31.823 -0.064 0.000 0.988 201 V HN 0.827 nan 8.190 nan 0.000 0.473 202 M N 3.090 122.647 119.600 -0.072 0.000 2.843 202 M HA 0.626 5.105 4.480 -0.002 0.000 0.273 202 M C -0.880 175.354 176.300 -0.110 0.000 1.286 202 M CA -0.754 54.502 55.300 -0.073 0.000 0.807 202 M CB 1.928 34.498 32.600 -0.050 0.000 1.684 202 M HN 0.307 nan 8.290 nan 0.000 0.458 203 N N 0.737 119.367 118.700 -0.117 0.000 2.426 203 N HA 0.213 4.952 4.740 -0.002 0.000 0.275 203 N C -0.127 175.318 175.510 -0.109 0.000 1.019 203 N CA -0.268 52.658 53.050 -0.206 0.000 0.941 203 N CB 0.921 39.302 38.487 -0.178 0.000 1.123 203 N HN 0.857 nan 8.380 nan 0.000 0.486 204 Y N 2.800 123.087 120.300 -0.023 0.000 2.569 204 Y HA 0.028 4.577 4.550 -0.002 0.000 0.293 204 Y C 1.901 177.836 175.900 0.058 0.000 1.144 204 Y CA 0.435 58.523 58.100 -0.019 0.000 1.321 204 Y CB -0.458 37.983 38.460 -0.031 0.000 0.982 204 Y HN 0.431 nan 8.280 nan 0.000 0.558 205 R N 1.585 122.241 120.500 0.261 0.000 2.285 205 R HA 0.023 4.362 4.340 -0.002 0.000 0.213 205 R C 0.861 177.231 176.300 0.117 0.000 1.068 205 R CA 0.977 57.206 56.100 0.214 0.000 1.004 205 R CB -0.193 30.157 30.300 0.084 0.000 0.873 205 R HN 0.419 nan 8.270 nan 0.000 0.467 206 K N -0.376 120.070 120.400 0.076 0.000 2.440 206 K HA 0.166 4.485 4.320 -0.002 0.000 0.206 206 K C 0.978 177.601 176.600 0.039 0.000 1.025 206 K CA -0.189 56.123 56.287 0.042 0.000 1.135 206 K CB 0.407 32.914 32.500 0.012 0.000 0.856 206 K HN 0.108 nan 8.250 nan 0.000 0.502 207 L N 2.158 123.419 121.223 0.063 0.000 2.089 207 L HA -0.323 4.016 4.340 -0.002 0.000 0.213 207 L C 2.282 179.165 176.870 0.021 0.000 1.079 207 L CA 1.450 56.309 54.840 0.032 0.000 0.758 207 L CB -0.634 41.444 42.059 0.031 0.000 0.891 207 L HN 0.492 nan 8.230 nan 0.000 0.433 208 N N 0.255 118.976 118.700 0.034 0.000 2.137 208 N HA -0.246 4.493 4.740 -0.002 0.000 0.190 208 N C 1.310 176.824 175.510 0.008 0.000 1.017 208 N CA 1.315 54.379 53.050 0.024 0.000 0.859 208 N CB -0.409 38.096 38.487 0.030 0.000 1.002 208 N HN 0.263 nan 8.380 nan 0.000 0.428 209 R N 0.284 120.787 120.500 0.005 0.000 2.480 209 R HA 0.176 4.515 4.340 -0.002 0.000 0.277 209 R C 1.412 177.701 176.300 -0.019 0.000 1.008 209 R CA -0.532 55.564 56.100 -0.006 0.000 1.090 209 R CB -0.904 29.395 30.300 -0.002 0.000 1.234 209 R HN 0.286 nan 8.270 nan 0.000 0.549 210 I N 1.064 121.621 120.570 -0.021 0.000 2.236 210 I HA -0.319 3.850 4.170 -0.002 0.000 0.249 210 I C 1.586 177.667 176.117 -0.060 0.000 1.102 210 I CA 1.579 62.858 61.300 -0.035 0.000 1.365 210 I CB 0.047 38.027 38.000 -0.033 0.000 1.051 210 I HN 0.010 nan 8.210 nan 0.000 0.420 211 I N 0.785 121.312 120.570 -0.071 0.000 2.118 211 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 211 I C 2.190 178.258 176.117 -0.082 0.000 1.070 211 I CA 1.777 63.014 61.300 -0.104 0.000 1.327 211 I CB -1.953 35.993 38.000 -0.089 0.000 1.034 211 I HN 0.322 nan 8.210 nan 0.000 0.405 212 D N 0.922 121.292 120.400 -0.050 0.000 2.144 212 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 212 D C 2.331 178.614 176.300 -0.028 0.000 0.984 212 D CA 0.957 54.937 54.000 -0.033 0.000 0.834 212 D CB 0.028 40.817 40.800 -0.019 0.000 0.955 212 D HN 0.268 nan 8.370 nan 0.000 0.465 213 I N 1.109 121.661 120.570 -0.031 0.000 2.208 213 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 213 I C 2.511 178.610 176.117 -0.030 0.000 1.097 213 I CA 0.805 62.089 61.300 -0.027 0.000 1.363 213 I CB -0.898 37.085 38.000 -0.029 0.000 1.051 213 I HN 0.056 nan 8.210 nan 0.000 0.413 214 L N 0.183 121.380 121.223 -0.044 0.000 2.275 214 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 214 L C 2.320 179.176 176.870 -0.022 0.000 1.119 214 L CA 1.067 55.883 54.840 -0.040 0.000 0.790 214 L CB -0.335 41.669 42.059 -0.092 0.000 0.919 214 L HN 0.262 nan 8.230 nan 0.000 0.443 215 K N -0.374 120.011 120.400 -0.025 0.000 2.276 215 K HA 0.237 4.556 4.320 -0.002 0.000 0.198 215 K C 0.833 177.440 176.600 0.012 0.000 1.052 215 K CA 0.653 56.936 56.287 -0.006 0.000 0.984 215 K CB 0.476 32.967 32.500 -0.015 0.000 0.836 215 K HN 0.230 nan 8.250 nan 0.000 0.490 216 G N 2.229 111.034 108.800 0.008 0.000 2.798 216 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.167 216 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.167 216 G C -0.436 174.477 174.900 0.022 0.000 1.082 216 G CA -0.544 44.571 45.100 0.025 0.000 0.905 216 G HN 0.246 nan 8.290 nan 0.000 0.514 217 E N -0.708 119.498 120.200 0.009 0.000 2.876 217 E HA 0.329 4.678 4.350 -0.002 0.000 0.208 217 E C -0.038 176.566 176.600 0.007 0.000 0.981 217 E CA -0.118 56.287 56.400 0.008 0.000 1.174 217 E CB 1.135 30.836 29.700 0.001 0.000 1.047 217 E HN 0.411 nan 8.360 nan 0.000 0.477 218 E N -0.138 120.067 120.200 0.007 0.000 2.378 218 E HA 0.133 4.482 4.350 -0.002 0.000 0.283 218 E C -1.122 175.483 176.600 0.008 0.000 0.979 218 E CA -0.528 55.876 56.400 0.006 0.000 0.795 218 E CB 2.024 31.724 29.700 0.001 0.000 1.221 218 E HN -0.125 nan 8.360 nan 0.000 0.428 219 V N 2.933 122.854 119.914 0.013 0.000 2.832 219 V HA 0.042 4.161 4.120 -0.002 0.000 0.284 219 V C -0.068 176.029 176.094 0.005 0.000 0.997 219 V CA 1.466 63.777 62.300 0.018 0.000 1.196 219 V CB -1.661 30.176 31.823 0.024 0.000 0.832 219 V HN 0.637 nan 8.190 nan 0.000 0.453 220 S N 3.080 118.781 115.700 0.003 0.000 2.547 220 S HA 0.633 5.102 4.470 -0.002 0.000 0.270 220 S C -0.843 173.732 174.600 -0.042 0.000 1.150 220 S CA -0.832 57.354 58.200 -0.024 0.000 0.850 220 S CB 2.220 65.397 63.200 -0.038 0.000 1.118 220 S HN 0.450 nan 8.310 nan 0.000 0.461 221 S N 1.801 117.465 115.700 -0.059 0.000 2.448 221 S HA 0.472 4.942 4.470 -0.002 0.000 0.320 221 S C -0.273 174.236 174.600 -0.151 0.000 1.071 221 S CA -0.663 57.485 58.200 -0.088 0.000 1.113 221 S CB -0.026 63.154 63.200 -0.033 0.000 0.972 221 S HN 0.641 nan 8.310 nan 0.000 0.465 222 I N 4.243 124.632 120.570 -0.302 0.000 2.282 222 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 222 I C -0.628 175.366 176.117 -0.205 0.000 1.090 222 I CA -0.617 60.516 61.300 -0.277 0.000 1.231 222 I CB 0.167 37.939 38.000 -0.379 0.000 1.434 222 I HN 0.440 nan 8.210 nan 0.000 0.487 223 I N 6.202 126.708 120.570 -0.106 0.000 2.533 223 I HA 0.011 4.180 4.170 -0.002 0.000 0.284 223 I C 0.775 176.869 176.117 -0.037 0.000 1.109 223 I CA 0.431 61.697 61.300 -0.056 0.000 1.412 223 I CB -0.043 37.934 38.000 -0.039 0.000 1.396 223 I HN 0.403 nan 8.210 nan 0.000 0.543 224 E N 8.484 128.677 120.200 -0.011 0.000 2.231 224 E HA 0.378 4.727 4.350 -0.002 0.000 0.277 224 E C -2.337 174.264 176.600 0.003 0.000 0.999 224 E CA -2.184 54.219 56.400 0.005 0.000 0.827 224 E CB 1.081 30.801 29.700 0.033 0.000 1.101 224 E HN 0.265 nan 8.360 nan 0.000 0.393 225 P HA 0.126 nan 4.420 nan 0.000 0.287 225 P C -0.397 176.904 177.300 0.002 0.000 1.281 225 P CA -0.235 62.864 63.100 -0.002 0.000 0.781 225 P CB 0.948 32.644 31.700 -0.005 0.000 0.903 226 V N 0.000 119.915 119.914 0.001 0.000 2.409 226 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 226 V CA 0.000 62.302 62.300 0.003 0.000 1.235 226 V CB 0.000 31.827 31.823 0.006 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556