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 2wh2_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 3 V N 0.809 120.717 119.914 -0.010 0.000 3.040 3 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 3 V C -0.531 175.561 176.094 -0.004 0.000 1.115 3 V CA -0.687 61.607 62.300 -0.010 0.000 0.998 3 V CB 1.942 33.776 31.823 0.017 0.000 1.042 3 V HN 0.559 nan 8.190 nan 0.000 0.433 4 K N 1.965 122.370 120.400 0.009 0.000 2.265 4 K HA 0.568 4.887 4.320 -0.000 0.000 0.267 4 K C -0.648 176.029 176.600 0.128 0.000 0.994 4 K CA -0.616 55.676 56.287 0.009 0.000 0.860 4 K CB 1.048 33.517 32.500 -0.052 0.000 1.099 4 K HN 0.529 nan 8.250 nan 0.000 0.448 5 K N 2.142 122.592 120.400 0.084 0.000 2.209 5 K HA 0.482 4.802 4.320 -0.000 0.000 0.238 5 K C -0.863 175.859 176.600 0.204 0.000 1.028 5 K CA -0.167 56.251 56.287 0.218 0.000 0.935 5 K CB 0.449 33.017 32.500 0.113 0.000 1.162 5 K HN 0.321 nan 8.250 nan 0.000 0.485 6 F N 0.055 120.031 119.950 0.044 0.000 2.588 6 F HA 0.427 4.954 4.527 -0.000 0.000 0.314 6 F C 0.097 175.950 175.800 0.089 0.000 1.069 6 F CA -0.983 57.077 58.000 0.100 0.000 0.931 6 F CB 1.547 40.610 39.000 0.106 0.000 1.260 6 F HN 0.091 nan 8.300 nan 0.000 0.465 7 K N 3.069 123.666 120.400 0.329 0.000 2.218 7 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 7 K C -2.219 174.549 176.600 0.281 0.000 1.022 7 K CA -1.508 54.921 56.287 0.237 0.000 0.946 7 K CB 0.571 33.185 32.500 0.190 0.000 1.000 7 K HN 0.226 nan 8.250 nan 0.000 0.468 8 P HA -0.057 nan 4.420 nan 0.000 0.235 8 P C -0.448 176.887 177.300 0.058 0.000 1.720 8 P CA 0.184 63.277 63.100 -0.012 0.000 1.003 8 P CB -0.555 31.095 31.700 -0.083 0.000 1.968 9 Y N -0.600 119.714 120.300 0.023 0.000 2.529 9 Y HA 0.276 4.826 4.550 -0.000 0.000 0.290 9 Y C 0.687 176.600 175.900 0.022 0.000 1.177 9 Y CA -0.412 57.703 58.100 0.024 0.000 1.305 9 Y CB -0.595 37.890 38.460 0.041 0.000 1.047 9 Y HN 0.145 nan 8.280 nan 0.000 0.522 10 T N 0.311 114.740 114.554 -0.209 0.000 3.435 10 T HA 0.341 4.691 4.350 -0.000 0.000 0.344 10 T C -3.262 171.333 174.700 -0.176 0.000 1.211 10 T CA -1.712 60.287 62.100 -0.168 0.000 1.104 10 T CB 2.290 71.033 68.868 -0.208 0.000 1.196 10 T HN -0.084 nan 8.240 nan 0.000 0.471 11 P HA 0.098 nan 4.420 nan 0.000 0.273 11 P C 0.612 177.867 177.300 -0.075 0.000 1.252 11 P CA 1.141 64.198 63.100 -0.072 0.000 0.809 11 P CB 0.228 31.915 31.700 -0.022 0.000 1.017 12 S N -2.897 112.800 115.700 -0.005 0.000 3.402 12 S HA -0.249 4.221 4.470 -0.000 0.000 0.329 12 S C 0.777 175.323 174.600 -0.090 0.000 1.194 12 S CA 1.511 59.706 58.200 -0.008 0.000 0.951 12 S CB -2.113 61.059 63.200 -0.046 0.000 0.975 12 S HN 0.773 nan 8.310 nan 0.000 0.574 13 R N 0.775 121.192 120.500 -0.139 0.000 2.532 13 R HA 0.314 4.654 4.340 -0.000 0.000 0.312 13 R C 1.585 177.763 176.300 -0.203 0.000 0.923 13 R CA 0.451 56.402 56.100 -0.248 0.000 1.115 13 R CB 0.130 30.194 30.300 -0.394 0.000 1.703 13 R HN 0.646 nan 8.270 nan 0.000 0.498 14 R N -1.007 119.361 120.500 -0.219 0.000 2.210 14 R HA 0.179 4.519 4.340 -0.000 0.000 0.203 14 R C 0.573 176.680 176.300 -0.322 0.000 1.010 14 R CA 1.140 57.061 56.100 -0.298 0.000 1.008 14 R CB -0.185 29.824 30.300 -0.484 0.000 0.923 14 R HN 0.140 nan 8.270 nan 0.000 0.469 15 F N 0.686 120.609 119.950 -0.045 0.000 2.714 15 F HA 0.307 4.834 4.527 -0.000 0.000 0.294 15 F C 1.307 177.079 175.800 -0.048 0.000 1.120 15 F CA -0.654 57.325 58.000 -0.035 0.000 1.398 15 F CB 0.245 39.216 39.000 -0.047 0.000 1.120 15 F HN -0.055 nan 8.300 nan 0.000 0.589 16 M N 2.217 121.851 119.600 0.057 0.000 2.248 16 M HA 0.132 4.612 4.480 -0.000 0.000 0.345 16 M C -0.134 176.146 176.300 -0.032 0.000 1.243 16 M CA 0.623 55.885 55.300 -0.063 0.000 1.090 16 M CB 0.390 32.841 32.600 -0.248 0.000 1.683 16 M HN 0.166 nan 8.290 nan 0.000 0.450 17 T N 2.848 117.411 114.554 0.014 0.000 2.912 17 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 17 T C -1.058 173.701 174.700 0.099 0.000 1.052 17 T CA -0.946 61.223 62.100 0.116 0.000 0.996 17 T CB 1.729 70.659 68.868 0.102 0.000 1.070 17 T HN 0.654 nan 8.240 nan 0.000 0.465 18 V N 2.336 122.354 119.914 0.173 0.000 2.680 18 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 18 V C 0.495 176.560 176.094 -0.048 0.000 1.052 18 V CA -0.503 61.857 62.300 0.099 0.000 0.908 18 V CB 1.248 33.182 31.823 0.184 0.000 1.001 18 V HN 1.507 nan 8.190 nan 0.000 0.431 19 A N 4.470 127.206 122.820 -0.140 0.000 2.475 19 A HA 0.361 4.681 4.320 -0.000 0.000 0.239 19 A C 0.065 177.301 177.584 -0.580 0.000 1.087 19 A CA 0.338 52.229 52.037 -0.243 0.000 0.779 19 A CB -0.018 18.916 19.000 -0.109 0.000 1.036 19 A HN 1.077 nan 8.150 nan 0.000 0.506 20 D N -0.034 120.142 120.400 -0.374 0.000 2.280 20 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 20 D C -0.731 175.394 176.300 -0.292 0.000 1.129 20 D CA -0.284 53.511 54.000 -0.342 0.000 0.848 20 D CB 0.456 41.179 40.800 -0.128 0.000 1.107 20 D HN 0.348 nan 8.370 nan 0.000 0.471 21 F N 1.467 121.439 119.950 0.036 0.000 2.843 21 F HA 0.045 4.572 4.527 -0.000 0.000 0.290 21 F C 2.005 177.817 175.800 0.019 0.000 1.221 21 F CA -0.532 57.484 58.000 0.026 0.000 1.413 21 F CB 0.044 39.033 39.000 -0.019 0.000 1.019 21 F HN 0.348 nan 8.300 nan 0.000 0.512 22 S N -1.526 114.247 115.700 0.121 0.000 2.439 22 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 22 S C 1.808 176.454 174.600 0.078 0.000 1.029 22 S CA 0.229 58.477 58.200 0.081 0.000 0.946 22 S CB -0.074 63.148 63.200 0.037 0.000 0.797 22 S HN 0.275 nan 8.310 nan 0.000 0.504 23 E N 1.306 121.558 120.200 0.086 0.000 2.209 23 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 23 E C 0.692 177.339 176.600 0.079 0.000 0.993 23 E CA 0.273 56.717 56.400 0.074 0.000 0.819 23 E CB -0.245 29.502 29.700 0.078 0.000 0.745 23 E HN 0.619 nan 8.360 nan 0.000 0.477 24 I N 2.084 122.723 120.570 0.115 0.000 2.436 24 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 24 I C 0.320 176.472 176.117 0.058 0.000 1.083 24 I CA 0.188 61.546 61.300 0.096 0.000 1.372 24 I CB 0.694 38.772 38.000 0.131 0.000 1.408 24 I HN -0.194 nan 8.210 nan 0.000 0.516 25 T N 7.805 122.379 114.554 0.032 0.000 2.891 25 T HA 0.011 4.361 4.350 -0.000 0.000 0.258 25 T C 0.582 175.291 174.700 0.015 0.000 0.942 25 T CA -0.201 61.909 62.100 0.016 0.000 1.200 25 T CB -0.616 68.252 68.868 -0.000 0.000 0.922 25 T HN 0.641 nan 8.240 nan 0.000 0.585 26 K N 3.533 123.943 120.400 0.018 0.000 4.788 26 K HA -0.155 4.165 4.320 -0.000 0.000 0.269 26 K C 0.097 176.701 176.600 0.008 0.000 0.678 26 K CA 0.548 56.842 56.287 0.011 0.000 0.716 26 K CB -0.848 31.657 32.500 0.008 0.000 2.155 26 K HN 0.596 nan 8.250 nan 0.000 0.370 27 T N 0.472 115.031 114.554 0.008 0.000 3.509 27 T HA 0.058 4.408 4.350 -0.000 0.000 0.330 27 T C 0.395 175.103 174.700 0.012 0.000 0.851 27 T CA -0.764 61.344 62.100 0.013 0.000 1.057 27 T CB 0.892 69.771 68.868 0.019 0.000 1.023 27 T HN 0.477 nan 8.240 nan 0.000 0.470 28 E N 3.397 123.597 120.200 0.001 0.000 2.005 28 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 28 E C -1.540 175.074 176.600 0.022 0.000 0.987 28 E CA 0.608 57.002 56.400 -0.009 0.000 0.814 28 E CB -0.753 28.932 29.700 -0.025 0.000 0.772 28 E HN 0.467 nan 8.360 nan 0.000 0.453 29 P HA -0.033 nan 4.420 nan 0.000 0.265 29 P C -0.342 177.002 177.300 0.072 0.000 1.187 29 P CA 0.497 63.623 63.100 0.043 0.000 0.766 29 P CB 0.434 32.155 31.700 0.034 0.000 0.820 30 E N 1.696 121.950 120.200 0.091 0.000 2.602 30 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 30 E C -0.063 176.620 176.600 0.138 0.000 1.268 30 E CA -0.671 55.821 56.400 0.153 0.000 1.007 30 E CB 0.175 29.961 29.700 0.143 0.000 1.208 30 E HN 0.105 nan 8.360 nan 0.000 0.584 31 K N 1.396 121.919 120.400 0.205 0.000 2.111 31 K HA 0.025 4.345 4.320 -0.000 0.000 0.249 31 K C 0.953 177.553 176.600 0.001 0.000 1.157 31 K CA 0.157 56.515 56.287 0.117 0.000 1.048 31 K CB -0.766 31.846 32.500 0.188 0.000 1.498 31 K HN 0.517 nan 8.250 nan 0.000 0.344 32 S N 3.196 118.901 115.700 0.008 0.000 2.400 32 S HA -0.247 4.223 4.470 -0.000 0.000 0.234 32 S C 1.062 175.635 174.600 -0.045 0.000 1.049 32 S CA 1.229 59.418 58.200 -0.019 0.000 1.039 32 S CB -1.091 62.107 63.200 -0.003 0.000 0.856 32 S HN 0.533 nan 8.310 nan 0.000 0.465 33 L N 0.099 121.298 121.223 -0.040 0.000 2.435 33 L HA 0.374 4.714 4.340 -0.000 0.000 0.258 33 L C 1.081 177.892 176.870 -0.099 0.000 1.257 33 L CA -0.917 53.889 54.840 -0.056 0.000 0.823 33 L CB -0.534 41.497 42.059 -0.045 0.000 1.111 33 L HN 0.038 nan 8.230 nan 0.000 0.543 34 V N 1.461 121.312 119.914 -0.105 0.000 2.864 34 V HA -0.161 3.959 4.120 -0.000 0.000 0.275 34 V C 0.596 176.562 176.094 -0.214 0.000 0.972 34 V CA 1.738 63.953 62.300 -0.142 0.000 1.176 34 V CB -0.716 31.029 31.823 -0.130 0.000 0.838 34 V HN 0.979 nan 8.190 nan 0.000 0.454 35 K N 3.790 124.033 120.400 -0.261 0.000 1.960 35 K HA 0.212 4.532 4.320 -0.000 0.000 0.118 35 K C -2.811 173.554 176.600 -0.390 0.000 2.331 35 K CA 0.457 56.484 56.287 -0.433 0.000 1.182 35 K CB -0.276 31.892 32.500 -0.553 0.000 2.595 35 K HN 0.475 nan 8.250 nan 0.000 0.428 36 P HA 0.478 nan 4.420 nan 0.000 0.290 36 P C -1.487 175.751 177.300 -0.104 0.000 1.275 36 P CA -0.494 62.514 63.100 -0.154 0.000 0.841 36 P CB 1.592 33.241 31.700 -0.084 0.000 1.042 37 L N 1.654 122.852 121.223 -0.041 0.000 2.465 37 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 37 L C -0.872 176.033 176.870 0.059 0.000 0.988 37 L CA -0.895 53.951 54.840 0.010 0.000 0.827 37 L CB 1.833 43.913 42.059 0.034 0.000 1.397 37 L HN 0.294 nan 8.230 nan 0.000 0.410 38 K N 2.441 122.865 120.400 0.039 0.000 2.276 38 K HA 0.433 4.753 4.320 -0.000 0.000 0.259 38 K C -0.844 175.780 176.600 0.040 0.000 1.001 38 K CA -0.611 55.696 56.287 0.035 0.000 0.927 38 K CB 0.751 33.260 32.500 0.015 0.000 0.969 38 K HN 0.534 nan 8.250 nan 0.000 0.490 39 K N 1.012 121.425 120.400 0.022 0.000 2.557 39 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 39 K C -1.766 174.827 176.600 -0.011 0.000 0.933 39 K CA -0.451 55.830 56.287 -0.010 0.000 0.820 39 K CB 2.409 34.892 32.500 -0.029 0.000 1.330 39 K HN 0.882 nan 8.250 nan 0.000 0.432 40 T N 0.743 115.283 114.554 -0.023 0.000 2.840 40 T HA 0.730 5.080 4.350 -0.000 0.000 0.317 40 T C -0.880 173.810 174.700 -0.017 0.000 1.401 40 T CA -0.482 61.611 62.100 -0.012 0.000 1.028 40 T CB 1.815 70.680 68.868 -0.006 0.000 1.317 40 T HN 0.847 nan 8.240 nan 0.000 0.495 41 G N -1.432 107.364 108.800 -0.006 0.000 2.561 41 G HA2 0.661 4.621 3.960 -0.000 0.000 0.310 41 G HA3 0.661 4.621 3.960 -0.000 0.000 0.310 41 G C 0.079 174.981 174.900 0.004 0.000 1.292 41 G CA 0.232 45.328 45.100 -0.006 0.000 0.811 41 G HN 1.494 nan 8.290 nan 0.000 0.482 42 G N -0.961 107.842 108.800 0.004 0.000 4.172 42 G HA2 0.287 4.247 3.960 -0.000 0.000 0.204 42 G HA3 0.287 4.247 3.960 -0.000 0.000 0.204 42 G C 0.106 175.006 174.900 0.001 0.000 1.256 42 G CA 0.698 45.803 45.100 0.008 0.000 0.886 42 G HN 1.492 nan 8.290 nan 0.000 0.344 43 R N 0.566 121.063 120.500 -0.004 0.000 2.563 43 R HA 0.430 4.770 4.340 -0.000 0.000 0.262 43 R C -0.180 176.114 176.300 -0.011 0.000 1.128 43 R CA -0.344 55.750 56.100 -0.009 0.000 0.969 43 R CB 0.781 31.074 30.300 -0.012 0.000 1.251 43 R HN 0.466 nan 8.270 nan 0.000 0.442 44 N N 2.856 121.548 118.700 -0.013 0.000 2.068 44 N HA -0.270 4.470 4.740 -0.000 0.000 0.244 44 N C 0.283 175.785 175.510 -0.013 0.000 1.248 44 N CA 1.336 54.377 53.050 -0.015 0.000 0.858 44 N CB 0.338 38.814 38.487 -0.018 0.000 1.054 44 N HN 0.896 nan 8.380 nan 0.000 0.471 45 N N -0.131 118.560 118.700 -0.014 0.000 2.585 45 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 45 N C 0.172 175.676 175.510 -0.011 0.000 1.102 45 N CA 1.075 54.117 53.050 -0.012 0.000 0.920 45 N CB -0.008 38.471 38.487 -0.013 0.000 0.963 45 N HN 0.669 nan 8.380 nan 0.000 0.447 46 Q N -0.942 118.852 119.800 -0.010 0.000 2.796 46 Q HA 0.515 4.855 4.340 -0.000 0.000 0.178 46 Q C 1.343 177.339 176.000 -0.008 0.000 1.063 46 Q CA -0.275 55.523 55.803 -0.008 0.000 0.848 46 Q CB 0.238 28.971 28.738 -0.008 0.000 3.016 46 Q HN 0.217 nan 8.270 nan 0.000 0.413 47 G N -0.563 108.234 108.800 -0.006 0.000 2.833 47 G HA2 0.028 3.988 3.960 -0.000 0.000 0.210 47 G HA3 0.028 3.988 3.960 -0.000 0.000 0.210 47 G C 0.335 175.231 174.900 -0.007 0.000 1.139 47 G CA -0.172 44.925 45.100 -0.006 0.000 0.771 47 G HN 0.031 nan 8.290 nan 0.000 0.535 48 R N 0.533 121.029 120.500 -0.006 0.000 2.893 48 R HA 0.231 4.571 4.340 -0.000 0.000 0.279 48 R C 0.454 176.748 176.300 -0.009 0.000 1.076 48 R CA -0.322 55.775 56.100 -0.005 0.000 1.203 48 R CB 0.046 30.347 30.300 0.001 0.000 1.137 48 R HN 0.425 nan 8.270 nan 0.000 0.541 49 I N -2.393 118.171 120.570 -0.010 0.000 2.433 49 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 49 I C 0.785 176.899 176.117 -0.005 0.000 1.001 49 I CA -0.556 60.733 61.300 -0.017 0.000 1.119 49 I CB 2.370 40.346 38.000 -0.040 0.000 1.289 49 I HN 0.637 nan 8.210 nan 0.000 0.438 50 T N 1.896 116.444 114.554 -0.009 0.000 2.990 50 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 50 T C 0.486 175.188 174.700 0.003 0.000 1.041 50 T CA 0.045 62.140 62.100 -0.009 0.000 1.010 50 T CB 0.131 68.980 68.868 -0.031 0.000 1.003 50 T HN 0.405 nan 8.240 nan 0.000 0.499 51 V N 3.031 122.946 119.914 0.003 0.000 2.340 51 V HA 0.448 4.568 4.120 -0.000 0.000 0.277 51 V C 0.051 176.129 176.094 -0.027 0.000 1.017 51 V CA -1.335 60.978 62.300 0.022 0.000 0.820 51 V CB 0.827 32.670 31.823 0.032 0.000 1.028 51 V HN 0.345 nan 8.190 nan 0.000 0.436 52 R N 2.763 123.205 120.500 -0.096 0.000 2.973 52 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 52 R C 0.241 176.355 176.300 -0.310 0.000 1.000 52 R CA -0.053 55.785 56.100 -0.436 0.000 1.175 52 R CB -0.104 29.676 30.300 -0.866 0.000 1.113 52 R HN 0.561 nan 8.270 nan 0.000 0.495 53 F N -1.250 118.685 119.950 -0.025 0.000 2.805 53 F HA -0.284 4.243 4.527 -0.000 0.000 0.217 53 F C 0.129 175.943 175.800 0.024 0.000 1.035 53 F CA 0.734 58.726 58.000 -0.014 0.000 0.835 53 F CB -1.222 37.750 39.000 -0.047 0.000 0.687 53 F HN 0.297 nan 8.300 nan 0.000 0.844 54 R N 0.569 121.135 120.500 0.109 0.000 2.451 54 R HA 0.777 5.117 4.340 -0.000 0.000 0.307 54 R C 0.582 176.926 176.300 0.073 0.000 0.965 54 R CA 0.067 56.225 56.100 0.097 0.000 0.865 54 R CB 1.640 31.981 30.300 0.068 0.000 1.174 54 R HN 0.416 nan 8.270 nan 0.000 0.455 55 G N 0.231 109.082 108.800 0.085 0.000 2.635 55 G HA2 0.418 4.378 3.960 -0.000 0.000 0.194 55 G HA3 0.418 4.378 3.960 -0.000 0.000 0.194 55 G C 0.251 175.200 174.900 0.082 0.000 1.198 55 G CA 0.232 45.375 45.100 0.071 0.000 0.972 55 G HN 0.656 nan 8.290 nan 0.000 0.520 56 G N -0.236 108.611 108.800 0.078 0.000 2.627 56 G HA2 0.362 4.322 3.960 -0.000 0.000 0.400 56 G HA3 0.362 4.322 3.960 -0.000 0.000 0.400 56 G C 1.518 176.482 174.900 0.107 0.000 1.334 56 G CA 2.286 47.441 45.100 0.092 0.000 0.960 56 G HN 2.840 nan 8.290 nan 0.000 0.533 57 G N -2.893 105.999 108.800 0.153 0.000 2.699 57 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 57 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 57 G C -0.356 174.654 174.900 0.183 0.000 1.301 57 G CA 0.789 45.999 45.100 0.184 0.000 0.816 57 G HN 1.922 nan 8.290 nan 0.000 0.595 58 H N 0.318 119.459 119.070 0.117 0.000 2.495 58 H HA 0.683 5.239 4.556 -0.000 0.000 0.350 58 H C 0.889 176.252 175.328 0.058 0.000 1.202 58 H CA -0.098 55.993 56.048 0.071 0.000 1.322 58 H CB 1.072 30.867 29.762 0.056 0.000 1.544 58 H HN 0.704 nan 8.280 nan 0.000 0.565 59 K N 1.344 121.655 120.400 -0.149 0.000 2.286 59 K HA 0.228 4.548 4.320 -0.000 0.000 0.256 59 K C -0.770 175.934 176.600 0.173 0.000 0.999 59 K CA 0.256 56.543 56.287 -0.000 0.000 0.908 59 K CB 0.474 32.921 32.500 -0.087 0.000 0.981 59 K HN 0.690 nan 8.250 nan 0.000 0.500 60 R N 1.991 122.559 120.500 0.113 0.000 2.536 60 R HA 0.317 4.657 4.340 -0.000 0.000 0.269 60 R C -1.577 174.779 176.300 0.094 0.000 1.113 60 R CA -0.884 55.290 56.100 0.124 0.000 0.948 60 R CB 0.920 31.289 30.300 0.115 0.000 1.237 60 R HN 0.283 nan 8.270 nan 0.000 0.441 61 L N 2.908 124.192 121.223 0.101 0.000 2.317 61 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 61 L C -0.166 176.790 176.870 0.143 0.000 1.024 61 L CA -0.416 54.481 54.840 0.094 0.000 0.810 61 L CB 0.882 42.979 42.059 0.064 0.000 1.240 61 L HN 0.512 nan 8.230 nan 0.000 0.427 62 Y N 3.390 123.674 120.300 -0.027 0.000 2.296 62 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 62 Y C 0.058 175.910 175.900 -0.080 0.000 1.292 62 Y CA -0.602 57.469 58.100 -0.048 0.000 1.490 62 Y CB 0.608 39.031 38.460 -0.062 0.000 1.359 62 Y HN 0.493 nan 8.280 nan 0.000 0.599 63 R N 4.693 124.920 120.500 -0.456 0.000 2.625 63 R HA 0.223 4.563 4.340 -0.000 0.000 0.286 63 R C -1.589 174.145 176.300 -0.944 0.000 1.406 63 R CA -0.802 54.956 56.100 -0.570 0.000 1.052 63 R CB 0.797 30.987 30.300 -0.183 0.000 1.203 63 R HN 0.547 nan 8.270 nan 0.000 0.502 64 I N 4.184 124.164 120.570 -0.983 0.000 3.136 64 I HA -0.159 4.011 4.170 -0.000 0.000 0.298 64 I C 0.411 176.193 176.117 -0.558 0.000 1.232 64 I CA 1.020 61.835 61.300 -0.808 0.000 1.379 64 I CB -0.257 37.427 38.000 -0.526 0.000 1.411 64 I HN 0.366 nan 8.210 nan 0.000 0.532 65 I N 5.556 125.802 120.570 -0.540 0.000 2.428 65 I HA 0.130 4.300 4.170 -0.000 0.000 0.296 65 I C 0.391 176.270 176.117 -0.397 0.000 0.985 65 I CA -0.575 60.501 61.300 -0.375 0.000 1.260 65 I CB 1.276 39.020 38.000 -0.427 0.000 1.389 65 I HN 0.457 nan 8.210 nan 0.000 0.484 66 D N 5.185 125.499 120.400 -0.142 0.000 2.422 66 D HA 0.167 4.807 4.640 -0.000 0.000 0.227 66 D C 0.585 176.952 176.300 0.112 0.000 1.190 66 D CA 0.194 54.140 54.000 -0.090 0.000 0.905 66 D CB 0.156 40.928 40.800 -0.046 0.000 1.034 66 D HN 0.364 nan 8.370 nan 0.000 0.507 67 F N 2.205 122.101 119.950 -0.091 0.000 2.317 67 F HA 0.012 4.539 4.527 -0.000 0.000 0.293 67 F C 1.333 177.047 175.800 -0.143 0.000 1.085 67 F CA -0.214 57.750 58.000 -0.059 0.000 1.390 67 F CB 0.287 39.278 39.000 -0.016 0.000 1.077 67 F HN 0.246 nan 8.300 nan 0.000 0.517 68 K N 1.253 121.550 120.400 -0.171 0.000 2.231 68 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 68 K C 0.041 176.234 176.600 -0.678 0.000 1.105 68 K CA -0.417 55.434 56.287 -0.726 0.000 0.931 68 K CB 0.950 32.553 32.500 -1.495 0.000 1.296 68 K HN -0.013 nan 8.250 nan 0.000 0.446 69 R N 2.406 122.727 120.500 -0.297 0.000 2.788 69 R HA 0.053 4.393 4.340 -0.000 0.000 0.264 69 R C -0.235 175.967 176.300 -0.164 0.000 1.267 69 R CA -0.073 55.940 56.100 -0.145 0.000 1.213 69 R CB -0.073 30.276 30.300 0.083 0.000 1.256 69 R HN 0.914 nan 8.270 nan 0.000 0.556 70 W N -1.701 119.428 121.300 -0.284 0.000 3.127 70 W HA 0.362 5.022 4.660 -0.000 0.000 0.344 70 W C 0.152 176.572 176.519 -0.164 0.000 1.151 70 W CA -0.639 56.473 57.345 -0.388 0.000 1.765 70 W CB 0.156 29.170 29.460 -0.742 0.000 1.085 70 W HN -0.087 nan 8.180 nan 0.000 0.596 71 D N 1.961 122.196 120.400 -0.274 0.000 2.144 71 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 71 D C 0.484 176.781 176.300 -0.005 0.000 0.984 71 D CA 1.410 55.338 54.000 -0.121 0.000 0.834 71 D CB -0.145 40.511 40.800 -0.240 0.000 0.955 71 D HN 0.289 nan 8.370 nan 0.000 0.465 72 K N 1.129 121.535 120.400 0.010 0.000 2.602 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.201 72 K C -0.862 175.835 176.600 0.162 0.000 1.070 72 K CA -0.306 56.034 56.287 0.088 0.000 1.026 72 K CB 2.000 34.560 32.500 0.099 0.000 1.534 72 K HN -0.152 nan 8.250 nan 0.000 0.560 73 V N 0.972 120.976 119.914 0.149 0.000 2.572 73 V HA 0.159 4.279 4.120 -0.000 0.000 0.291 73 V C 1.499 177.672 176.094 0.131 0.000 1.039 73 V CA 0.771 63.172 62.300 0.168 0.000 1.055 73 V CB 0.647 32.575 31.823 0.175 0.000 0.969 73 V HN 1.044 nan 8.190 nan 0.000 0.482 74 G N 4.466 113.339 108.800 0.122 0.000 2.396 74 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 74 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 74 G C 0.236 175.184 174.900 0.080 0.000 1.069 74 G CA 0.175 45.324 45.100 0.082 0.000 0.633 74 G HN 0.636 nan 8.290 nan 0.000 0.517 75 I N 4.602 125.242 120.570 0.116 0.000 2.517 75 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 75 I C -1.246 174.920 176.117 0.081 0.000 1.106 75 I CA -1.628 59.749 61.300 0.128 0.000 1.402 75 I CB 0.937 39.062 38.000 0.209 0.000 1.399 75 I HN 0.091 nan 8.210 nan 0.000 0.535 76 P HA 0.492 nan 4.420 nan 0.000 0.278 76 P C -1.106 176.052 177.300 -0.235 0.000 1.266 76 P CA -0.364 62.676 63.100 -0.100 0.000 0.807 76 P CB 1.980 33.651 31.700 -0.049 0.000 1.094 77 A N 0.430 123.049 122.820 -0.336 0.000 2.609 77 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 77 A C -1.222 176.245 177.584 -0.193 0.000 1.096 77 A CA -0.714 51.096 52.037 -0.379 0.000 0.684 77 A CB 1.505 19.921 19.000 -0.975 0.000 1.282 77 A HN 0.519 nan 8.150 nan 0.000 0.412 78 K N 1.119 121.464 120.400 -0.092 0.000 2.244 78 K HA 0.540 4.860 4.320 -0.000 0.000 0.260 78 K C -0.950 175.633 176.600 -0.028 0.000 0.951 78 K CA -0.539 55.717 56.287 -0.053 0.000 0.826 78 K CB 1.556 34.032 32.500 -0.041 0.000 1.108 78 K HN 0.454 nan 8.250 nan 0.000 0.433 79 V N 5.162 125.057 119.914 -0.031 0.000 2.278 79 V HA -0.068 4.052 4.120 -0.000 0.000 0.235 79 V C 1.491 177.567 176.094 -0.029 0.000 1.281 79 V CA 0.656 62.946 62.300 -0.016 0.000 1.351 79 V CB -0.692 31.121 31.823 -0.016 0.000 1.411 79 V HN 0.932 nan 8.190 nan 0.000 0.491 80 A N 3.342 126.147 122.820 -0.025 0.000 1.978 80 A HA 0.306 4.626 4.320 -0.000 0.000 0.220 80 A C 1.219 178.763 177.584 -0.067 0.000 1.170 80 A CA 1.687 53.659 52.037 -0.108 0.000 0.636 80 A CB 0.026 18.873 19.000 -0.255 0.000 0.810 80 A HN 1.226 nan 8.150 nan 0.000 0.448 81 A N -2.186 120.613 122.820 -0.035 0.000 2.566 81 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 81 A C -1.404 176.141 177.584 -0.065 0.000 1.071 81 A CA -0.247 51.765 52.037 -0.042 0.000 0.658 81 A CB 0.624 19.605 19.000 -0.032 0.000 1.285 81 A HN 0.634 nan 8.150 nan 0.000 0.427 82 I N 1.275 121.814 120.570 -0.052 0.000 2.468 82 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 82 I C -0.506 175.592 176.117 -0.032 0.000 1.039 82 I CA -0.067 61.200 61.300 -0.054 0.000 1.074 82 I CB 1.140 39.130 38.000 -0.017 0.000 1.228 82 I HN 0.908 nan 8.210 nan 0.000 0.436 83 E N 5.439 125.601 120.200 -0.062 0.000 2.390 83 E HA 0.302 4.652 4.350 -0.000 0.000 0.249 83 E C -1.649 175.000 176.600 0.081 0.000 0.981 83 E CA -0.750 55.655 56.400 0.008 0.000 0.860 83 E CB 1.897 31.585 29.700 -0.020 0.000 1.278 83 E HN 0.471 nan 8.360 nan 0.000 0.416 84 Y N 1.066 121.360 120.300 -0.010 0.000 2.310 84 Y HA 0.301 4.851 4.550 -0.000 0.000 0.326 84 Y C -0.970 174.947 175.900 0.029 0.000 1.151 84 Y CA -0.329 57.771 58.100 0.000 0.000 1.195 84 Y CB 1.182 39.601 38.460 -0.069 0.000 1.210 84 Y HN 0.328 nan 8.280 nan 0.000 0.483 85 D N 7.290 127.327 120.400 -0.604 0.000 2.575 85 D HA 0.285 4.925 4.640 -0.000 0.000 0.250 85 D C -2.742 173.250 176.300 -0.513 0.000 1.279 85 D CA -2.105 51.680 54.000 -0.358 0.000 0.925 85 D CB 2.008 42.739 40.800 -0.116 0.000 1.261 85 D HN 0.335 nan 8.370 nan 0.000 0.567 86 P HA 0.273 nan 4.420 nan 0.000 0.226 86 P C -0.444 176.843 177.300 -0.022 0.000 1.758 86 P CA -0.117 62.890 63.100 -0.155 0.000 0.896 86 P CB 0.205 31.928 31.700 0.038 0.000 1.784 87 N N 0.470 119.155 118.700 -0.025 0.000 2.008 87 N HA 0.065 4.805 4.740 -0.000 0.000 0.228 87 N C 0.468 176.003 175.510 0.041 0.000 1.375 87 N CA 0.046 53.120 53.050 0.039 0.000 0.856 87 N CB 1.313 39.865 38.487 0.107 0.000 1.096 87 N HN 0.399 nan 8.380 nan 0.000 0.489 88 R N -0.646 119.855 120.500 0.001 0.000 2.764 88 R HA 0.525 4.865 4.340 -0.000 0.000 0.270 88 R C 0.619 176.872 176.300 -0.079 0.000 1.014 88 R CA -0.512 55.591 56.100 0.005 0.000 0.904 88 R CB 0.693 31.028 30.300 0.058 0.000 1.236 88 R HN -0.185 nan 8.270 nan 0.000 0.466 89 S N 0.542 116.174 115.700 -0.112 0.000 2.355 89 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 89 S C 1.369 175.792 174.600 -0.294 0.000 1.031 89 S CA 0.593 58.592 58.200 -0.336 0.000 0.993 89 S CB -0.442 62.562 63.200 -0.326 0.000 0.859 89 S HN 0.753 nan 8.310 nan 0.000 0.453 90 A N 2.470 125.204 122.820 -0.143 0.000 2.262 90 A HA 0.560 4.880 4.320 -0.000 0.000 0.273 90 A C 0.652 178.195 177.584 -0.068 0.000 1.202 90 A CA -0.422 51.561 52.037 -0.089 0.000 0.811 90 A CB 0.226 19.195 19.000 -0.052 0.000 1.159 90 A HN 0.489 nan 8.150 nan 0.000 0.505 91 R N -1.373 119.107 120.500 -0.034 0.000 2.892 91 R HA 0.632 4.972 4.340 -0.000 0.000 0.265 91 R C -1.014 175.278 176.300 -0.015 0.000 1.025 91 R CA -0.714 55.373 56.100 -0.021 0.000 0.982 91 R CB 1.368 31.682 30.300 0.024 0.000 1.185 91 R HN 0.639 nan 8.270 nan 0.000 0.484 92 I N 0.705 121.256 120.570 -0.031 0.000 2.664 92 I HA 0.421 4.591 4.170 -0.000 0.000 0.308 92 I C -0.057 175.987 176.117 -0.122 0.000 0.984 92 I CA -0.683 60.578 61.300 -0.065 0.000 1.213 92 I CB 1.763 39.700 38.000 -0.105 0.000 1.379 92 I HN 0.585 nan 8.210 nan 0.000 0.501 93 A N 6.187 128.928 122.820 -0.132 0.000 2.363 93 A HA 0.414 4.734 4.320 -0.000 0.000 0.296 93 A C -0.745 176.731 177.584 -0.179 0.000 1.237 93 A CA -0.452 51.514 52.037 -0.118 0.000 0.773 93 A CB 0.923 19.907 19.000 -0.027 0.000 1.153 93 A HN 0.646 nan 8.150 nan 0.000 0.473 94 L N 5.452 126.508 121.223 -0.278 0.000 2.312 94 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 94 L C -1.313 175.587 176.870 0.050 0.000 1.091 94 L CA -0.349 54.354 54.840 -0.228 0.000 0.846 94 L CB -0.016 41.850 42.059 -0.322 0.000 1.219 94 L HN 0.600 nan 8.230 nan 0.000 0.439 95 L N 3.295 124.593 121.223 0.126 0.000 2.309 95 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 95 L C -0.328 176.712 176.870 0.285 0.000 1.036 95 L CA -0.645 54.295 54.840 0.167 0.000 0.806 95 L CB 0.665 42.761 42.059 0.061 0.000 1.220 95 L HN 0.340 nan 8.230 nan 0.000 0.429 96 H N 2.204 121.315 119.070 0.069 0.000 2.652 96 H HA 0.430 4.986 4.556 -0.000 0.000 0.298 96 H C -0.926 174.462 175.328 0.101 0.000 1.076 96 H CA -0.072 56.044 56.048 0.114 0.000 1.360 96 H CB 0.322 30.119 29.762 0.059 0.000 1.421 96 H HN 0.462 nan 8.280 nan 0.000 0.464 97 Y N 2.115 122.456 120.300 0.070 0.000 2.309 97 Y HA -0.015 4.535 4.550 -0.000 0.000 0.327 97 Y C 1.760 177.692 175.900 0.053 0.000 1.172 97 Y CA -0.437 57.693 58.100 0.049 0.000 1.280 97 Y CB 0.889 39.359 38.460 0.016 0.000 1.234 97 Y HN 0.544 nan 8.280 nan 0.000 0.512 98 V N -0.980 119.017 119.914 0.138 0.000 2.688 98 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 98 V C 1.618 177.777 176.094 0.109 0.000 1.084 98 V CA 2.171 64.531 62.300 0.099 0.000 1.103 98 V CB -0.284 31.574 31.823 0.058 0.000 0.688 98 V HN 0.811 nan 8.190 nan 0.000 0.480 99 D N 1.258 121.747 120.400 0.148 0.000 2.351 99 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 99 D C 1.833 178.174 176.300 0.068 0.000 0.968 99 D CA 1.414 55.477 54.000 0.105 0.000 0.899 99 D CB -0.241 40.630 40.800 0.117 0.000 0.907 99 D HN 0.828 nan 8.370 nan 0.000 0.514 100 G N 0.480 109.330 108.800 0.083 0.000 2.194 100 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 100 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 100 G C 0.251 175.156 174.900 0.008 0.000 0.987 100 G CA 0.361 45.489 45.100 0.045 0.000 0.635 100 G HN 0.556 nan 8.290 nan 0.000 0.520 101 E N 0.717 120.922 120.200 0.007 0.000 2.248 101 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 101 E C -0.034 176.530 176.600 -0.060 0.000 1.008 101 E CA -0.782 55.575 56.400 -0.072 0.000 0.856 101 E CB 0.682 30.285 29.700 -0.162 0.000 1.120 101 E HN 0.268 nan 8.360 nan 0.000 0.397 102 K N 2.767 123.095 120.400 -0.119 0.000 2.316 102 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 102 K C -0.659 175.914 176.600 -0.045 0.000 0.934 102 K CA -0.952 55.281 56.287 -0.091 0.000 0.802 102 K CB 1.860 34.246 32.500 -0.189 0.000 1.171 102 K HN 0.440 nan 8.250 nan 0.000 0.426 103 R N 1.570 122.128 120.500 0.097 0.000 2.710 103 R HA 0.351 4.691 4.340 -0.000 0.000 0.270 103 R C -1.395 175.090 176.300 0.309 0.000 1.021 103 R CA -0.972 55.195 56.100 0.113 0.000 0.889 103 R CB 0.987 31.294 30.300 0.011 0.000 1.243 103 R HN 0.453 nan 8.270 nan 0.000 0.464 104 Y N 1.534 121.816 120.300 -0.031 0.000 2.420 104 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 104 Y C 0.572 176.481 175.900 0.016 0.000 1.094 104 Y CA -1.184 56.908 58.100 -0.013 0.000 1.126 104 Y CB 1.556 39.971 38.460 -0.075 0.000 1.217 104 Y HN 0.518 nan 8.280 nan 0.000 0.462 105 I N 1.257 121.926 120.570 0.165 0.000 2.841 105 I HA 0.526 4.696 4.170 -0.000 0.000 0.298 105 I C -0.767 175.441 176.117 0.153 0.000 1.304 105 I CA -1.705 59.703 61.300 0.180 0.000 1.019 105 I CB 1.942 40.051 38.000 0.181 0.000 1.282 105 I HN 0.439 nan 8.210 nan 0.000 0.432 106 I N 2.213 122.908 120.570 0.208 0.000 2.948 106 I HA 0.352 4.522 4.170 -0.000 0.000 0.303 106 I C 0.611 176.773 176.117 0.075 0.000 1.224 106 I CA 0.354 61.736 61.300 0.138 0.000 1.442 106 I CB -0.024 38.062 38.000 0.144 0.000 1.328 106 I HN 0.706 nan 8.210 nan 0.000 0.578 107 A N 7.727 130.554 122.820 0.012 0.000 2.415 107 A HA 0.545 4.865 4.320 -0.000 0.000 0.309 107 A C -2.004 175.547 177.584 -0.054 0.000 1.356 107 A CA -1.446 50.587 52.037 -0.007 0.000 0.998 107 A CB -0.948 18.044 19.000 -0.014 0.000 1.145 107 A HN 0.768 nan 8.150 nan 0.000 0.545 108 P HA -0.016 nan 4.420 nan 0.000 0.269 108 P C -0.534 176.734 177.300 -0.052 0.000 1.217 108 P CA -0.138 62.891 63.100 -0.118 0.000 0.783 108 P CB 0.718 32.474 31.700 0.092 0.000 0.898 109 D N 0.417 120.783 120.400 -0.057 0.000 2.302 109 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 109 D C 1.152 177.456 176.300 0.007 0.000 1.094 109 D CA 0.680 54.669 54.000 -0.019 0.000 0.897 109 D CB 0.198 40.987 40.800 -0.018 0.000 1.200 109 D HN 0.697 nan 8.370 nan 0.000 0.429 110 G N 2.908 111.714 108.800 0.010 0.000 2.132 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.234 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.234 110 G C 0.087 174.996 174.900 0.016 0.000 0.989 110 G CA -0.039 45.070 45.100 0.015 0.000 0.676 110 G HN 0.478 nan 8.290 nan 0.000 0.522 111 L N 0.580 121.812 121.223 0.014 0.000 2.312 111 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 111 L C 0.122 176.996 176.870 0.008 0.000 1.070 111 L CA 0.028 54.877 54.840 0.014 0.000 0.805 111 L CB 1.294 43.363 42.059 0.017 0.000 1.174 111 L HN 0.249 nan 8.230 nan 0.000 0.434 112 Q N 2.277 122.080 119.800 0.004 0.000 2.378 112 Q HA 0.414 4.754 4.340 -0.000 0.000 0.276 112 Q C -1.028 174.967 176.000 -0.008 0.000 1.083 112 Q CA -0.827 54.976 55.803 -0.001 0.000 0.856 112 Q CB 2.571 31.309 28.738 -0.001 0.000 1.383 112 Q HN 0.402 nan 8.270 nan 0.000 0.458 113 V N 1.388 121.295 119.914 -0.012 0.000 2.415 113 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 113 V C 1.112 177.190 176.094 -0.026 0.000 1.042 113 V CA 1.220 63.507 62.300 -0.022 0.000 1.000 113 V CB 0.149 31.958 31.823 -0.025 0.000 1.015 113 V HN 1.090 nan 8.190 nan 0.000 0.478 114 G N 3.532 112.313 108.800 -0.031 0.000 2.617 114 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.197 114 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.197 114 G C 0.225 175.109 174.900 -0.027 0.000 1.017 114 G CA -0.359 44.721 45.100 -0.033 0.000 0.713 114 G HN 0.565 nan 8.290 nan 0.000 0.481 115 Q N 0.635 120.423 119.800 -0.020 0.000 2.394 115 Q HA 0.200 4.540 4.340 -0.000 0.000 0.347 115 Q C 0.183 176.167 176.000 -0.025 0.000 1.144 115 Q CA 0.765 56.558 55.803 -0.016 0.000 1.050 115 Q CB 0.363 29.097 28.738 -0.007 0.000 1.188 115 Q HN 0.431 nan 8.270 nan 0.000 0.406 116 Q N 2.010 121.795 119.800 -0.024 0.000 2.322 116 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 116 Q C -1.454 174.526 176.000 -0.033 0.000 0.960 116 Q CA -0.201 55.582 55.803 -0.034 0.000 0.934 116 Q CB 1.431 30.153 28.738 -0.027 0.000 1.200 116 Q HN 0.443 nan 8.270 nan 0.000 0.435 117 V N 4.667 124.547 119.914 -0.056 0.000 2.914 117 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 117 V C -1.593 174.456 176.094 -0.075 0.000 1.084 117 V CA -0.548 61.726 62.300 -0.044 0.000 0.963 117 V CB 2.245 34.050 31.823 -0.030 0.000 1.025 117 V HN 0.625 nan 8.190 nan 0.000 0.432 118 V N 4.509 124.408 119.914 -0.026 0.000 3.177 118 V HA 0.885 5.005 4.120 -0.000 0.000 0.287 118 V C -0.757 175.376 176.094 0.066 0.000 1.465 118 V CA 0.190 62.487 62.300 -0.005 0.000 1.020 118 V CB 2.012 33.832 31.823 -0.006 0.000 1.152 118 V HN 1.719 nan 8.190 nan 0.000 0.448 119 A N 3.024 125.921 122.820 0.128 0.000 2.337 119 A HA 1.087 5.407 4.320 -0.000 0.000 0.331 119 A C 0.182 177.902 177.584 0.226 0.000 1.137 119 A CA -0.028 52.131 52.037 0.205 0.000 0.807 119 A CB 1.670 20.847 19.000 0.296 0.000 1.250 119 A HN 2.615 nan 8.150 nan 0.000 0.468 120 G N 0.217 109.169 108.800 0.253 0.000 2.368 120 G HA2 0.393 4.353 3.960 -0.000 0.000 0.303 120 G HA3 0.393 4.353 3.960 -0.000 0.000 0.303 120 G C -2.891 172.056 174.900 0.079 0.000 1.590 120 G CA -0.312 44.914 45.100 0.210 0.000 0.938 120 G HN 0.303 nan 8.290 nan 0.000 0.675 121 P HA -0.028 nan 4.420 nan 0.000 0.222 121 P C 1.081 178.096 177.300 -0.475 0.000 1.142 121 P CA 1.859 64.826 63.100 -0.221 0.000 0.788 121 P CB 0.247 31.813 31.700 -0.223 0.000 0.767 122 D N -1.071 119.188 120.400 -0.235 0.000 2.338 122 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 122 D C 0.845 177.081 176.300 -0.107 0.000 0.967 122 D CA 0.112 53.991 54.000 -0.203 0.000 0.896 122 D CB -1.466 39.255 40.800 -0.131 0.000 1.028 122 D HN -0.008 nan 8.370 nan 0.000 0.493 123 A N 2.456 125.248 122.820 -0.047 0.000 2.641 123 A HA 0.112 4.432 4.320 -0.000 0.000 0.228 123 A C -1.905 175.669 177.584 -0.017 0.000 1.049 123 A CA -0.057 51.973 52.037 -0.012 0.000 0.779 123 A CB -0.782 18.233 19.000 0.025 0.000 0.947 123 A HN 0.291 nan 8.150 nan 0.000 0.498 124 P HA 0.216 nan 4.420 nan 0.000 0.275 124 P C -0.415 176.889 177.300 0.006 0.000 1.227 124 P CA -0.260 62.837 63.100 -0.005 0.000 0.781 124 P CB 0.477 32.175 31.700 -0.003 0.000 0.906 125 I N 1.525 122.100 120.570 0.008 0.000 2.882 125 I HA 0.073 4.243 4.170 -0.000 0.000 0.276 125 I C 1.555 177.682 176.117 0.017 0.000 1.096 125 I CA 0.659 61.968 61.300 0.015 0.000 1.872 125 I CB -1.499 36.511 38.000 0.016 0.000 1.383 125 I HN 0.342 nan 8.210 nan 0.000 0.758 126 Q N 0.608 120.418 119.800 0.017 0.000 2.179 126 Q HA 0.439 4.779 4.340 -0.000 0.000 0.174 126 Q C -0.331 175.687 176.000 0.029 0.000 1.044 126 Q CA -0.681 55.134 55.803 0.019 0.000 1.105 126 Q CB 1.229 29.975 28.738 0.014 0.000 1.213 126 Q HN 0.193 nan 8.270 nan 0.000 0.574 127 V N 1.405 121.339 119.914 0.033 0.000 2.339 127 V HA 0.397 4.517 4.120 -0.000 0.000 0.261 127 V C 0.739 176.869 176.094 0.060 0.000 1.058 127 V CA 0.936 63.265 62.300 0.049 0.000 0.897 127 V CB 0.007 31.856 31.823 0.043 0.000 1.052 127 V HN 1.049 nan 8.190 nan 0.000 0.480 128 G N 3.976 112.825 108.800 0.081 0.000 2.336 128 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.194 128 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.194 128 G C 0.274 175.219 174.900 0.075 0.000 0.999 128 G CA -0.448 44.710 45.100 0.095 0.000 0.669 128 G HN 0.521 nan 8.290 nan 0.000 0.482 129 N N 0.981 119.713 118.700 0.054 0.000 2.347 129 N HA 0.629 5.369 4.740 -0.000 0.000 0.253 129 N C 0.145 175.694 175.510 0.065 0.000 1.274 129 N CA 0.868 53.951 53.050 0.056 0.000 0.941 129 N CB 1.191 39.704 38.487 0.043 0.000 1.200 129 N HN 0.949 nan 8.380 nan 0.000 0.514 130 A N 0.169 123.052 122.820 0.106 0.000 2.455 130 A HA 0.711 5.031 4.320 -0.000 0.000 0.300 130 A C -1.367 176.314 177.584 0.162 0.000 1.040 130 A CA -0.571 51.550 52.037 0.141 0.000 0.697 130 A CB 0.862 20.000 19.000 0.229 0.000 1.265 130 A HN 0.537 nan 8.150 nan 0.000 0.407 131 L N -1.038 120.179 121.223 -0.010 0.000 2.672 131 L HA 0.695 5.035 4.340 -0.000 0.000 0.256 131 L C -3.193 173.403 176.870 -0.457 0.000 0.946 131 L CA -1.786 52.890 54.840 -0.273 0.000 0.889 131 L CB 0.503 42.535 42.059 -0.045 0.000 1.441 131 L HN 0.318 nan 8.230 nan 0.000 0.418 132 P HA 0.015 nan 4.420 nan 0.000 0.268 132 P C 0.923 178.065 177.300 -0.263 0.000 1.171 132 P CA 0.387 63.200 63.100 -0.479 0.000 0.761 132 P CB 0.461 31.962 31.700 -0.331 0.000 0.786 133 L N 2.000 123.087 121.223 -0.226 0.000 2.362 133 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 133 L C 2.360 179.089 176.870 -0.235 0.000 1.134 133 L CA 1.237 55.975 54.840 -0.171 0.000 0.807 133 L CB -0.558 41.429 42.059 -0.120 0.000 0.927 133 L HN 0.423 nan 8.230 nan 0.000 0.447 134 R N 0.221 120.480 120.500 -0.401 0.000 2.070 134 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 134 R C 1.398 177.406 176.300 -0.487 0.000 1.137 134 R CA 1.413 57.177 56.100 -0.560 0.000 0.945 134 R CB -0.328 29.399 30.300 -0.954 0.000 0.845 134 R HN 0.183 nan 8.270 nan 0.000 0.430 135 F N 0.751 120.630 119.950 -0.118 0.000 2.697 135 F HA 0.240 4.767 4.527 -0.000 0.000 0.297 135 F C 0.430 176.181 175.800 -0.081 0.000 1.203 135 F CA 0.005 57.950 58.000 -0.093 0.000 1.421 135 F CB -0.165 38.777 39.000 -0.096 0.000 1.033 135 F HN -0.082 nan 8.300 nan 0.000 0.512 136 I N 1.956 122.535 120.570 0.017 0.000 2.355 136 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 136 I C -2.197 173.920 176.117 0.000 0.000 0.999 136 I CA -2.293 59.012 61.300 0.008 0.000 1.163 136 I CB 1.429 39.415 38.000 -0.024 0.000 1.316 136 I HN -0.217 nan 8.210 nan 0.000 0.454 137 P HA -0.122 nan 4.420 nan 0.000 0.257 137 P C -0.110 177.189 177.300 -0.002 0.000 1.162 137 P CA 0.080 63.185 63.100 0.009 0.000 0.762 137 P CB 0.273 31.981 31.700 0.013 0.000 0.753 138 V N 4.590 124.500 119.914 -0.008 0.000 2.441 138 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 138 V C 1.300 177.391 176.094 -0.004 0.000 0.990 138 V CA 2.109 64.402 62.300 -0.011 0.000 1.116 138 V CB -0.948 30.866 31.823 -0.015 0.000 0.977 138 V HN 0.961 nan 8.190 nan 0.000 0.470 139 G N 3.808 112.607 108.800 -0.001 0.000 2.797 139 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.195 139 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.195 139 G C 0.420 175.326 174.900 0.009 0.000 1.026 139 G CA 0.275 45.378 45.100 0.004 0.000 0.759 139 G HN 1.515 nan 8.290 nan 0.000 0.475 140 T N 0.318 114.878 114.554 0.010 0.000 2.855 140 T HA 0.538 4.888 4.350 -0.000 0.000 0.314 140 T C 0.833 175.545 174.700 0.020 0.000 1.077 140 T CA 0.322 62.431 62.100 0.016 0.000 1.095 140 T CB 1.561 70.438 68.868 0.015 0.000 0.987 140 T HN 1.687 nan 8.240 nan 0.000 0.546 141 V N 0.197 120.130 119.914 0.031 0.000 2.837 141 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 141 V C 0.119 176.245 176.094 0.053 0.000 1.059 141 V CA -0.758 61.568 62.300 0.043 0.000 1.004 141 V CB 1.056 32.910 31.823 0.053 0.000 1.045 141 V HN 1.102 nan 8.190 nan 0.000 0.465 142 V N 3.162 123.113 119.914 0.062 0.000 3.264 142 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 142 V C -1.073 175.070 176.094 0.082 0.000 1.429 142 V CA -0.057 62.269 62.300 0.042 0.000 1.053 142 V CB 2.247 34.053 31.823 -0.028 0.000 1.128 142 V HN 1.522 nan 8.190 nan 0.000 0.452 143 H N 2.271 121.359 119.070 0.029 0.000 3.747 143 H HA 0.741 5.297 4.556 -0.000 0.000 0.343 143 H C 0.703 176.042 175.328 0.019 0.000 1.692 143 H CA -0.247 55.813 56.048 0.020 0.000 1.262 143 H CB 1.224 30.996 29.762 0.017 0.000 1.557 143 H HN 2.043 nan 8.280 nan 0.000 0.722 144 A N 0.155 123.040 122.820 0.109 0.000 2.744 144 A HA -0.176 4.144 4.320 -0.000 0.000 0.300 144 A C 0.425 177.987 177.584 -0.037 0.000 1.512 144 A CA 0.928 52.964 52.037 -0.002 0.000 0.851 144 A CB -2.616 16.391 19.000 0.012 0.000 0.987 144 A HN 0.436 nan 8.150 nan 0.000 0.507 145 V N 0.170 120.078 119.914 -0.010 0.000 2.763 145 V HA 0.174 4.294 4.120 -0.000 0.000 0.306 145 V C 0.865 176.987 176.094 0.047 0.000 1.059 145 V CA 0.743 63.056 62.300 0.023 0.000 1.138 145 V CB 1.208 33.049 31.823 0.031 0.000 0.940 145 V HN 0.667 nan 8.190 nan 0.000 0.489 146 E N 2.288 122.549 120.200 0.101 0.000 2.283 146 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 146 E C 0.356 177.030 176.600 0.124 0.000 1.031 146 E CA -0.745 55.738 56.400 0.138 0.000 0.868 146 E CB 1.495 31.335 29.700 0.234 0.000 1.094 146 E HN 0.542 nan 8.360 nan 0.000 0.401 147 L N 2.637 123.933 121.223 0.121 0.000 2.200 147 L HA 0.248 4.588 4.340 -0.000 0.000 0.200 147 L C 0.077 177.041 176.870 0.156 0.000 1.072 147 L CA 1.321 56.235 54.840 0.125 0.000 0.787 147 L CB 0.234 42.349 42.059 0.094 0.000 0.957 147 L HN 0.571 nan 8.230 nan 0.000 0.459 148 E N -0.011 120.270 120.200 0.134 0.000 2.359 148 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 148 E C -2.508 174.145 176.600 0.089 0.000 0.920 148 E CA -2.499 53.971 56.400 0.116 0.000 0.788 148 E CB 1.411 31.156 29.700 0.074 0.000 1.279 148 E HN -0.060 nan 8.360 nan 0.000 0.438 149 P HA -0.069 nan 4.420 nan 0.000 0.262 149 P C -0.575 176.675 177.300 -0.084 0.000 1.199 149 P CA 0.287 63.375 63.100 -0.019 0.000 0.763 149 P CB 0.450 32.111 31.700 -0.065 0.000 0.790 150 K N 1.510 121.795 120.400 -0.192 0.000 3.446 150 K HA -0.163 4.157 4.320 -0.000 0.000 0.312 150 K C 0.585 177.347 176.600 0.270 0.000 1.329 150 K CA 1.023 57.154 56.287 -0.261 0.000 0.935 150 K CB -2.019 30.291 32.500 -0.318 0.000 1.281 150 K HN 0.599 nan 8.250 nan 0.000 0.457 151 K N 0.705 121.257 120.400 0.252 0.000 2.374 151 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 151 K C 0.677 177.433 176.600 0.260 0.000 1.023 151 K CA 0.592 57.017 56.287 0.230 0.000 1.103 151 K CB 0.791 33.372 32.500 0.134 0.000 0.848 151 K HN 0.456 nan 8.250 nan 0.000 0.528 152 G N 1.203 110.219 108.800 0.360 0.000 2.788 152 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 152 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 152 G C -0.529 174.477 174.900 0.177 0.000 1.147 152 G CA -0.672 44.578 45.100 0.250 0.000 0.755 152 G HN 0.231 nan 8.290 nan 0.000 0.634 153 A N 1.066 123.947 122.820 0.103 0.000 2.498 153 A HA 0.673 4.993 4.320 -0.000 0.000 0.239 153 A C 1.181 178.668 177.584 -0.162 0.000 1.068 153 A CA 1.178 53.194 52.037 -0.034 0.000 0.766 153 A CB 0.380 19.301 19.000 -0.132 0.000 1.003 153 A HN 1.007 nan 8.150 nan 0.000 0.497 154 K N 0.723 121.062 120.400 -0.101 0.000 2.590 154 K HA 0.168 4.488 4.320 -0.000 0.000 0.218 154 K C -0.895 175.667 176.600 -0.064 0.000 1.536 154 K CA -0.206 56.025 56.287 -0.094 0.000 1.013 154 K CB 0.226 32.724 32.500 -0.004 0.000 1.265 154 K HN 0.513 nan 8.250 nan 0.000 0.603 155 L N 1.167 122.369 121.223 -0.035 0.000 2.360 155 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 155 L C 0.054 176.925 176.870 0.001 0.000 1.057 155 L CA -0.328 54.510 54.840 -0.003 0.000 0.803 155 L CB 1.082 43.155 42.059 0.024 0.000 1.207 155 L HN 0.222 nan 8.230 nan 0.000 0.445 156 A N 2.624 125.456 122.820 0.021 0.000 1.732 156 A HA -0.213 4.107 4.320 -0.000 0.000 0.232 156 A C 0.805 178.414 177.584 0.042 0.000 1.265 156 A CA 1.160 53.222 52.037 0.042 0.000 0.721 156 A CB -0.963 18.079 19.000 0.071 0.000 1.192 156 A HN 0.814 nan 8.150 nan 0.000 0.250 157 R N 0.398 120.906 120.500 0.012 0.000 2.538 157 R HA 0.442 4.782 4.340 -0.000 0.000 0.372 157 R C 0.505 176.811 176.300 0.010 0.000 0.950 157 R CA 0.316 56.416 56.100 -0.000 0.000 1.168 157 R CB 0.606 30.861 30.300 -0.075 0.000 1.542 157 R HN 1.161 nan 8.270 nan 0.000 0.536 158 A N 1.561 124.390 122.820 0.014 0.000 2.304 158 A HA 0.735 5.055 4.320 -0.000 0.000 0.301 158 A C 0.334 177.917 177.584 -0.002 0.000 1.132 158 A CA -0.453 51.593 52.037 0.014 0.000 0.819 158 A CB 0.571 19.596 19.000 0.041 0.000 1.094 158 A HN 0.298 nan 8.150 nan 0.000 0.492 159 A N 0.601 123.404 122.820 -0.029 0.000 2.580 159 A HA 0.430 4.750 4.320 -0.000 0.000 0.244 159 A C 1.692 179.292 177.584 0.025 0.000 1.045 159 A CA 1.111 53.129 52.037 -0.031 0.000 0.761 159 A CB -1.002 17.939 19.000 -0.097 0.000 0.962 159 A HN 2.769 nan 8.150 nan 0.000 0.512 160 G N 1.872 110.677 108.800 0.008 0.000 2.304 160 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 160 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 160 G C 0.837 175.751 174.900 0.022 0.000 1.014 160 G CA 1.223 46.337 45.100 0.023 0.000 0.619 160 G HN 2.218 nan 8.290 nan 0.000 0.525 161 T N -0.846 113.721 114.554 0.022 0.000 2.748 161 T HA 0.626 4.976 4.350 -0.000 0.000 0.304 161 T C 0.230 174.954 174.700 0.039 0.000 1.041 161 T CA 1.110 63.230 62.100 0.033 0.000 1.033 161 T CB 1.652 70.543 68.868 0.037 0.000 0.995 161 T HN 2.287 nan 8.240 nan 0.000 0.536 162 S N -0.921 114.813 115.700 0.057 0.000 2.756 162 S HA 0.555 5.025 4.470 -0.000 0.000 0.295 162 S C -0.813 173.826 174.600 0.066 0.000 0.945 162 S CA -0.783 57.467 58.200 0.083 0.000 0.838 162 S CB 0.064 63.313 63.200 0.081 0.000 1.042 162 S HN 1.639 nan 8.310 nan 0.000 0.467 163 A N 1.791 124.652 122.820 0.068 0.000 2.281 163 A HA 0.896 5.215 4.320 -0.000 0.000 0.329 163 A C -0.091 177.518 177.584 0.041 0.000 1.122 163 A CA -0.728 51.338 52.037 0.048 0.000 0.850 163 A CB 1.592 20.618 19.000 0.043 0.000 1.207 163 A HN 0.993 nan 8.150 nan 0.000 0.495 164 Q N -0.592 119.227 119.800 0.030 0.000 2.712 164 Q HA 0.763 5.103 4.340 -0.000 0.000 0.267 164 Q C -1.619 174.391 176.000 0.016 0.000 1.062 164 Q CA -0.705 55.112 55.803 0.024 0.000 0.888 164 Q CB 1.521 30.272 28.738 0.021 0.000 1.374 164 Q HN 0.678 nan 8.270 nan 0.000 0.498 165 I N 2.362 122.938 120.570 0.009 0.000 2.439 165 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 165 I C -0.527 175.589 176.117 -0.001 0.000 1.021 165 I CA -0.456 60.846 61.300 0.002 0.000 1.091 165 I CB 1.954 39.950 38.000 -0.006 0.000 1.242 165 I HN 0.618 nan 8.210 nan 0.000 0.439 166 Q N 3.795 123.593 119.800 -0.002 0.000 2.280 166 Q HA 0.386 4.726 4.340 -0.000 0.000 0.202 166 Q C 0.425 176.419 176.000 -0.010 0.000 0.903 166 Q CA 0.178 55.978 55.803 -0.004 0.000 0.948 166 Q CB 0.751 29.487 28.738 -0.003 0.000 1.058 166 Q HN 0.919 nan 8.270 nan 0.000 0.493 167 G N -0.514 108.277 108.800 -0.015 0.000 2.381 167 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.672 167 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.672 167 G C -1.294 173.589 174.900 -0.029 0.000 1.324 167 G CA -1.182 43.905 45.100 -0.021 0.000 0.975 167 G HN 0.098 nan 8.290 nan 0.000 0.593 168 R N -0.158 120.321 120.500 -0.036 0.000 2.797 168 R HA 0.888 5.228 4.340 -0.000 0.000 0.251 168 R C -0.048 176.229 176.300 -0.039 0.000 1.107 168 R CA -0.470 55.602 56.100 -0.047 0.000 1.084 168 R CB 1.402 31.663 30.300 -0.066 0.000 1.205 168 R HN 0.833 nan 8.270 nan 0.000 0.515 169 E N -0.134 120.043 120.200 -0.039 0.000 3.397 169 E HA 0.307 4.657 4.350 -0.000 0.000 0.380 169 E C -0.537 176.053 176.600 -0.016 0.000 0.989 169 E CA 0.299 56.681 56.400 -0.030 0.000 0.783 169 E CB 0.247 29.927 29.700 -0.033 0.000 1.334 169 E HN 0.774 nan 8.360 nan 0.000 0.457 170 G N 4.237 113.022 108.800 -0.025 0.000 2.601 170 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 170 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 170 G C 0.333 175.195 174.900 -0.063 0.000 1.289 170 G CA 0.366 45.457 45.100 -0.015 0.000 0.920 170 G HN 0.632 nan 8.290 nan 0.000 0.571 171 D N -0.471 119.881 120.400 -0.080 0.000 2.310 171 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 171 D C 1.036 177.067 176.300 -0.448 0.000 0.965 171 D CA 1.071 54.908 54.000 -0.272 0.000 0.879 171 D CB -0.028 40.627 40.800 -0.240 0.000 0.921 171 D HN 0.372 nan 8.370 nan 0.000 0.510 172 Y N -0.545 119.652 120.300 -0.173 0.000 2.392 172 Y HA 0.428 4.978 4.550 -0.000 0.000 0.323 172 Y C 0.271 176.079 175.900 -0.152 0.000 1.291 172 Y CA -0.861 57.143 58.100 -0.159 0.000 1.345 172 Y CB 1.174 39.544 38.460 -0.150 0.000 1.320 172 Y HN -0.342 nan 8.280 nan 0.000 0.518 173 V N 3.366 123.323 119.914 0.071 0.000 2.733 173 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 173 V C -0.827 175.281 176.094 0.024 0.000 1.084 173 V CA -0.894 61.407 62.300 0.001 0.000 0.905 173 V CB 1.379 33.171 31.823 -0.053 0.000 1.010 173 V HN 0.635 nan 8.190 nan 0.000 0.424 174 I N 6.364 126.934 120.570 -0.001 0.000 2.529 174 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 174 I C -0.462 175.659 176.117 0.007 0.000 1.082 174 I CA 0.123 61.422 61.300 -0.002 0.000 1.406 174 I CB 1.258 39.249 38.000 -0.015 0.000 1.405 174 I HN 0.459 nan 8.210 nan 0.000 0.548 175 L N 5.831 127.064 121.223 0.017 0.000 2.327 175 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 175 L C -0.407 176.476 176.870 0.021 0.000 1.024 175 L CA -0.643 54.210 54.840 0.021 0.000 0.825 175 L CB 1.896 43.974 42.059 0.033 0.000 1.386 175 L HN 0.439 nan 8.230 nan 0.000 0.417 176 R N 1.776 122.289 120.500 0.022 0.000 2.312 176 R HA 0.629 4.969 4.340 -0.000 0.000 0.310 176 R C -1.461 174.856 176.300 0.028 0.000 1.064 176 R CA -0.314 55.799 56.100 0.023 0.000 0.983 176 R CB 0.189 30.501 30.300 0.019 0.000 1.139 176 R HN 0.551 nan 8.270 nan 0.000 0.536 177 L N 5.535 126.776 121.223 0.031 0.000 2.472 177 L HA 0.359 4.699 4.340 -0.000 0.000 0.260 177 L C -1.308 175.581 176.870 0.033 0.000 1.209 177 L CA -2.129 52.732 54.840 0.034 0.000 0.817 177 L CB 0.370 42.450 42.059 0.035 0.000 1.106 177 L HN 0.446 nan 8.230 nan 0.000 0.479 178 P HA -0.172 nan 4.420 nan 0.000 0.216 178 P C 1.573 178.892 177.300 0.031 0.000 1.157 178 P CA 1.400 64.521 63.100 0.035 0.000 0.880 178 P CB 0.178 31.900 31.700 0.038 0.000 0.791 179 S N -1.656 114.062 115.700 0.030 0.000 2.377 179 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 179 S C 1.857 176.472 174.600 0.024 0.000 1.042 179 S CA 2.018 60.235 58.200 0.027 0.000 1.086 179 S CB -1.156 62.059 63.200 0.026 0.000 0.995 179 S HN 0.442 nan 8.310 nan 0.000 0.428 180 G N -0.019 108.795 108.800 0.024 0.000 2.902 180 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.215 180 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.215 180 G C -0.226 174.686 174.900 0.019 0.000 0.976 180 G CA -0.334 44.778 45.100 0.021 0.000 0.794 180 G HN 0.415 nan 8.290 nan 0.000 0.557 181 E N -0.270 119.943 120.200 0.021 0.000 2.468 181 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 181 E C -0.171 176.442 176.600 0.021 0.000 1.192 181 E CA 0.393 56.805 56.400 0.021 0.000 1.016 181 E CB 0.565 30.280 29.700 0.025 0.000 0.980 181 E HN 0.224 nan 8.360 nan 0.000 0.467 182 L N 2.166 123.401 121.223 0.019 0.000 2.490 182 L HA 0.300 4.640 4.340 -0.000 0.000 0.256 182 L C -0.334 176.545 176.870 0.015 0.000 1.089 182 L CA -0.419 54.430 54.840 0.014 0.000 0.916 182 L CB 0.637 42.700 42.059 0.006 0.000 1.188 182 L HN 0.426 nan 8.230 nan 0.000 0.476 183 R N 1.256 121.773 120.500 0.028 0.000 2.664 183 R HA 0.620 4.960 4.340 -0.000 0.000 0.286 183 R C -0.960 175.358 176.300 0.031 0.000 0.967 183 R CA -0.968 55.155 56.100 0.040 0.000 0.933 183 R CB 1.943 32.289 30.300 0.078 0.000 1.146 183 R HN 0.191 nan 8.270 nan 0.000 0.468 184 K N 1.898 122.281 120.400 -0.027 0.000 2.322 184 K HA 0.259 4.579 4.320 -0.000 0.000 0.283 184 K C -0.632 176.044 176.600 0.126 0.000 1.042 184 K CA -0.520 55.730 56.287 -0.061 0.000 0.958 184 K CB 1.520 33.778 32.500 -0.403 0.000 0.984 184 K HN 0.292 nan 8.250 nan 0.000 0.473 185 V N 2.457 122.533 119.914 0.270 0.000 2.604 185 V HA 0.095 4.215 4.120 -0.000 0.000 0.305 185 V C -0.171 176.176 176.094 0.421 0.000 1.043 185 V CA -1.034 61.483 62.300 0.361 0.000 0.888 185 V CB 1.374 33.307 31.823 0.184 0.000 0.995 185 V HN 0.756 nan 8.190 nan 0.000 0.429 186 H N 2.315 121.503 119.070 0.197 0.000 2.929 186 H HA 0.186 4.742 4.556 -0.000 0.000 0.358 186 H C 1.327 176.519 175.328 -0.226 0.000 1.111 186 H CA 1.363 57.178 56.048 -0.388 0.000 1.409 186 H CB 1.347 30.902 29.762 -0.344 0.000 1.373 186 H HN 0.740 nan 8.280 nan 0.000 0.610 187 G N 2.726 110.998 108.800 -0.879 0.000 2.421 187 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 187 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 187 G C 1.005 175.663 174.900 -0.404 0.000 1.171 187 G CA 0.394 45.150 45.100 -0.574 0.000 0.775 187 G HN 0.691 nan 8.290 nan 0.000 0.543 188 E N -0.012 119.965 120.200 -0.372 0.000 2.533 188 E HA -0.041 4.309 4.350 -0.000 0.000 0.203 188 E C 0.377 177.001 176.600 0.040 0.000 1.101 188 E CA 0.030 56.383 56.400 -0.078 0.000 0.894 188 E CB -0.631 29.124 29.700 0.092 0.000 0.843 188 E HN 0.250 nan 8.360 nan 0.000 0.552 189 C N 2.188 121.501 119.300 0.021 0.000 2.442 189 C HA 0.167 4.627 4.460 -0.000 0.000 0.362 189 C C 0.789 175.842 174.990 0.105 0.000 1.242 189 C CA -0.961 58.126 59.018 0.115 0.000 1.741 189 C CB -1.784 26.021 27.740 0.109 0.000 2.378 189 C HN 0.195 nan 8.230 nan 0.000 0.549 190 Y N 1.657 122.024 120.300 0.110 0.000 2.459 190 Y HA 0.388 4.938 4.550 -0.000 0.000 0.349 190 Y C 0.823 176.774 175.900 0.085 0.000 1.266 190 Y CA 1.160 59.343 58.100 0.137 0.000 1.483 190 Y CB 0.382 39.001 38.460 0.265 0.000 1.362 190 Y HN 0.834 nan 8.280 nan 0.000 0.628 191 A N 0.061 122.963 122.820 0.137 0.000 2.586 191 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 191 A C -1.330 176.233 177.584 -0.034 0.000 1.062 191 A CA -0.812 51.238 52.037 0.022 0.000 0.666 191 A CB 0.938 19.921 19.000 -0.029 0.000 1.281 191 A HN 0.485 nan 8.150 nan 0.000 0.421 192 T N 1.373 115.793 114.554 -0.224 0.000 2.912 192 T HA 0.429 4.779 4.350 -0.000 0.000 0.326 192 T C -0.125 174.368 174.700 -0.344 0.000 1.080 192 T CA -0.150 61.779 62.100 -0.286 0.000 1.000 192 T CB 0.845 69.483 68.868 -0.383 0.000 1.008 192 T HN 1.546 nan 8.240 nan 0.000 0.473 193 V N 4.401 124.255 119.914 -0.099 0.000 2.625 193 V HA 0.444 4.564 4.120 -0.000 0.000 0.305 193 V C 0.736 176.879 176.094 0.081 0.000 1.055 193 V CA 2.153 64.446 62.300 -0.013 0.000 1.209 193 V CB -0.474 31.358 31.823 0.015 0.000 0.877 193 V HN 1.199 nan 8.190 nan 0.000 0.489 194 G N 4.031 112.916 108.800 0.140 0.000 2.293 194 G HA2 0.544 4.504 3.960 -0.000 0.000 0.282 194 G HA3 0.544 4.504 3.960 -0.000 0.000 0.282 194 G C -0.696 174.370 174.900 0.276 0.000 1.299 194 G CA -0.318 44.904 45.100 0.205 0.000 1.018 194 G HN 2.051 nan 8.290 nan 0.000 0.478 195 A N -1.023 121.888 122.820 0.151 0.000 2.414 195 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 195 A C 0.110 177.604 177.584 -0.150 0.000 1.054 195 A CA -0.082 51.984 52.037 0.048 0.000 0.724 195 A CB 1.688 20.709 19.000 0.035 0.000 1.267 195 A HN 1.968 nan 8.150 nan 0.000 0.418 196 V N 2.132 121.903 119.914 -0.239 0.000 2.814 196 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 196 V C 1.640 177.649 176.094 -0.142 0.000 1.089 196 V CA 0.883 63.007 62.300 -0.294 0.000 1.212 196 V CB 0.269 31.986 31.823 -0.177 0.000 0.912 196 V HN 1.192 nan 8.190 nan 0.000 0.497 197 G N 2.631 111.355 108.800 -0.127 0.000 2.466 197 G HA2 0.080 4.040 3.960 -0.000 0.000 0.279 197 G HA3 0.080 4.040 3.960 -0.000 0.000 0.279 197 G C 0.406 175.292 174.900 -0.023 0.000 1.410 197 G CA 0.050 45.117 45.100 -0.056 0.000 1.065 197 G HN 1.144 nan 8.290 nan 0.000 0.547 198 N N -1.113 117.590 118.700 0.005 0.000 2.843 198 N HA -0.081 4.659 4.740 -0.000 0.000 0.303 198 N C 0.977 176.515 175.510 0.046 0.000 1.092 198 N CA 0.887 53.956 53.050 0.033 0.000 0.802 198 N CB -0.609 37.901 38.487 0.039 0.000 0.984 198 N HN 0.761 nan 8.380 nan 0.000 0.595 199 A N 2.147 124.996 122.820 0.048 0.000 2.238 199 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 199 A C 1.466 179.101 177.584 0.085 0.000 1.179 199 A CA 0.531 52.605 52.037 0.062 0.000 0.827 199 A CB 0.188 19.211 19.000 0.039 0.000 0.856 199 A HN 0.625 nan 8.150 nan 0.000 0.488 200 D N -0.830 119.620 120.400 0.083 0.000 2.378 200 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 200 D C 1.338 177.704 176.300 0.111 0.000 1.012 200 D CA 0.638 54.683 54.000 0.075 0.000 0.905 200 D CB -0.114 40.717 40.800 0.051 0.000 0.895 200 D HN 0.624 nan 8.370 nan 0.000 0.532 201 H N 2.906 121.997 119.070 0.034 0.000 2.252 201 H HA -0.188 4.368 4.556 -0.000 0.000 0.292 201 H C 1.698 177.049 175.328 0.040 0.000 1.082 201 H CA 2.362 58.437 56.048 0.045 0.000 1.229 201 H CB -0.057 29.735 29.762 0.050 0.000 1.353 201 H HN 0.121 nan 8.280 nan 0.000 0.488 202 K N -0.239 120.158 120.400 -0.006 0.000 2.642 202 K HA -0.102 4.218 4.320 -0.000 0.000 0.194 202 K C 0.330 176.890 176.600 -0.066 0.000 1.039 202 K CA 1.608 57.845 56.287 -0.082 0.000 0.947 202 K CB -0.077 32.422 32.500 -0.002 0.000 0.784 202 K HN 0.307 nan 8.250 nan 0.000 0.491 203 N N 0.287 118.959 118.700 -0.047 0.000 2.177 203 N HA 0.259 4.999 4.740 -0.000 0.000 0.218 203 N C -0.694 174.803 175.510 -0.022 0.000 1.182 203 N CA -0.289 52.748 53.050 -0.022 0.000 0.882 203 N CB 0.586 39.076 38.487 0.005 0.000 1.052 203 N HN 0.145 nan 8.380 nan 0.000 0.519 204 I N 0.923 121.461 120.570 -0.054 0.000 2.474 204 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 204 I C -0.193 175.905 176.117 -0.032 0.000 1.048 204 I CA -0.499 60.786 61.300 -0.025 0.000 1.383 204 I CB 1.124 39.112 38.000 -0.020 0.000 1.412 204 I HN -0.254 nan 8.210 nan 0.000 0.531 205 V N 7.508 127.421 119.914 -0.003 0.000 2.313 205 V HA 0.174 4.294 4.120 -0.000 0.000 0.278 205 V C 0.938 177.023 176.094 -0.015 0.000 1.017 205 V CA -0.368 61.926 62.300 -0.009 0.000 0.823 205 V CB 1.172 33.007 31.823 0.020 0.000 1.010 205 V HN 0.698 nan 8.190 nan 0.000 0.443 206 L N 4.197 125.399 121.223 -0.034 0.000 1.952 206 L HA -0.050 4.290 4.340 -0.000 0.000 0.231 206 L C 1.713 178.538 176.870 -0.074 0.000 1.088 206 L CA 2.425 57.235 54.840 -0.049 0.000 0.802 206 L CB -0.651 41.367 42.059 -0.068 0.000 0.903 206 L HN 0.916 nan 8.230 nan 0.000 0.439 207 G N -1.038 107.715 108.800 -0.079 0.000 2.637 207 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.211 207 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.211 207 G C -0.407 174.428 174.900 -0.107 0.000 1.213 207 G CA -0.046 45.013 45.100 -0.068 0.000 1.207 207 G HN 0.470 nan 8.290 nan 0.000 0.559 208 K N 0.810 121.128 120.400 -0.137 0.000 2.218 208 K HA 0.533 4.853 4.320 -0.000 0.000 0.250 208 K C 1.633 178.114 176.600 -0.199 0.000 1.024 208 K CA 0.746 56.939 56.287 -0.157 0.000 0.842 208 K CB 0.320 32.711 32.500 -0.182 0.000 1.041 208 K HN 1.356 nan 8.250 nan 0.000 0.522 209 A N 0.921 123.630 122.820 -0.186 0.000 1.929 209 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 209 A C 2.341 179.749 177.584 -0.292 0.000 1.176 209 A CA 1.520 53.444 52.037 -0.188 0.000 0.628 209 A CB -1.458 17.460 19.000 -0.136 0.000 0.816 209 A HN 0.943 nan 8.150 nan 0.000 0.444 210 G N 0.297 108.867 108.800 -0.384 0.000 2.732 210 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.222 210 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.222 210 G C 1.735 175.978 174.900 -1.096 0.000 1.203 210 G CA 1.516 46.202 45.100 -0.689 0.000 0.780 210 G HN 0.586 nan 8.290 nan 0.000 0.621 211 R N -0.068 119.796 120.500 -1.059 0.000 2.097 211 R HA -0.087 4.253 4.340 -0.000 0.000 0.236 211 R C 3.068 179.197 176.300 -0.285 0.000 1.135 211 R CA 1.590 57.271 56.100 -0.698 0.000 0.934 211 R CB -0.785 29.334 30.300 -0.301 0.000 0.846 211 R HN 0.337 nan 8.270 nan 0.000 0.431 212 S N 0.029 115.603 115.700 -0.210 0.000 2.421 212 S HA -0.193 4.277 4.470 -0.000 0.000 0.239 212 S C 1.794 176.369 174.600 -0.041 0.000 1.054 212 S CA 1.386 59.534 58.200 -0.086 0.000 1.035 212 S CB -0.169 62.978 63.200 -0.088 0.000 0.840 212 S HN 0.244 nan 8.310 nan 0.000 0.475 213 R N -0.155 120.278 120.500 -0.111 0.000 2.066 213 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 213 R C 1.920 178.316 176.300 0.161 0.000 1.122 213 R CA 0.797 56.897 56.100 -0.001 0.000 0.974 213 R CB -0.894 29.384 30.300 -0.037 0.000 0.871 213 R HN 0.498 nan 8.270 nan 0.000 0.435 214 W N 1.431 122.778 121.300 0.078 0.000 2.359 214 W HA -0.068 4.592 4.660 -0.000 0.000 0.275 214 W C 1.726 178.315 176.519 0.116 0.000 1.217 214 W CA 0.479 57.888 57.345 0.107 0.000 1.196 214 W CB -0.760 28.759 29.460 0.098 0.000 1.129 214 W HN 0.050 nan 8.180 nan 0.000 0.566 215 L N -0.077 121.324 121.223 0.297 0.000 2.591 215 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 215 L C 1.746 178.720 176.870 0.173 0.000 1.133 215 L CA 0.830 55.801 54.840 0.220 0.000 0.880 215 L CB -0.864 41.298 42.059 0.172 0.000 1.033 215 L HN 0.190 nan 8.230 nan 0.000 0.450 216 G N 1.012 109.913 108.800 0.170 0.000 2.132 216 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 216 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 216 G C 0.169 175.139 174.900 0.117 0.000 0.989 216 G CA -0.388 44.793 45.100 0.137 0.000 0.676 216 G HN 0.374 nan 8.290 nan 0.000 0.522 217 R N 0.868 121.432 120.500 0.107 0.000 2.275 217 R HA 0.383 4.723 4.340 -0.000 0.000 0.326 217 R C 0.670 177.028 176.300 0.097 0.000 0.973 217 R CA -0.894 55.271 56.100 0.109 0.000 0.854 217 R CB 0.964 31.323 30.300 0.098 0.000 1.156 217 R HN 0.156 nan 8.270 nan 0.000 0.487 218 R N 2.772 123.353 120.500 0.135 0.000 2.774 218 R HA 0.147 4.487 4.340 -0.000 0.000 0.269 218 R C -1.935 174.419 176.300 0.089 0.000 1.068 218 R CA -1.457 54.722 56.100 0.131 0.000 1.180 218 R CB -0.088 30.330 30.300 0.197 0.000 1.077 218 R HN 0.421 nan 8.270 nan 0.000 0.513 219 P HA -0.014 nan 4.420 nan 0.000 0.269 219 P C -0.888 176.218 177.300 -0.324 0.000 1.209 219 P CA 0.297 63.347 63.100 -0.082 0.000 0.776 219 P CB 0.429 32.096 31.700 -0.055 0.000 0.876 220 H N 1.226 119.936 119.070 -0.599 0.000 2.581 220 H HA 0.378 4.934 4.556 -0.000 0.000 0.308 220 H C -0.632 174.257 175.328 -0.732 0.000 1.040 220 H CA -0.983 54.353 56.048 -1.188 0.000 1.231 220 H CB 0.971 30.325 29.762 -0.680 0.000 1.396 220 H HN 0.144 nan 8.280 nan 0.000 0.467 221 V N 7.595 127.170 119.914 -0.565 0.000 2.389 221 V HA 0.260 4.380 4.120 -0.000 0.000 0.264 221 V C 0.154 176.245 176.094 -0.006 0.000 1.049 221 V CA -0.454 61.763 62.300 -0.138 0.000 0.932 221 V CB -0.029 31.773 31.823 -0.035 0.000 1.011 221 V HN 0.890 nan 8.190 nan 0.000 0.475 222 R N 4.285 124.773 120.500 -0.019 0.000 2.767 222 R HA 0.018 4.358 4.340 -0.000 0.000 0.264 222 R C 1.524 177.747 176.300 -0.129 0.000 0.987 222 R CA 0.645 56.717 56.100 -0.047 0.000 1.114 222 R CB 0.114 30.366 30.300 -0.080 0.000 0.976 222 R HN 0.880 nan 8.270 nan 0.000 0.437 223 G N 0.458 109.085 108.800 -0.288 0.000 2.411 223 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 223 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 223 G C 1.242 175.839 174.900 -0.505 0.000 1.166 223 G CA 0.496 45.129 45.100 -0.779 0.000 0.802 223 G HN 0.660 nan 8.290 nan 0.000 0.533 224 A N 0.678 123.351 122.820 -0.246 0.000 2.285 224 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 224 A C 2.358 179.889 177.584 -0.088 0.000 1.188 224 A CA 1.907 53.888 52.037 -0.093 0.000 0.707 224 A CB -0.342 18.639 19.000 -0.031 0.000 0.771 224 A HN 0.683 nan 8.150 nan 0.000 0.488 225 A N -1.184 121.571 122.820 -0.109 0.000 2.115 225 A HA 0.454 4.774 4.320 -0.000 0.000 0.211 225 A C 1.281 178.830 177.584 -0.058 0.000 1.169 225 A CA 0.157 52.152 52.037 -0.070 0.000 0.787 225 A CB -0.151 18.812 19.000 -0.062 0.000 0.858 225 A HN 0.521 nan 8.150 nan 0.000 0.474 226 M N 0.187 119.741 119.600 -0.076 0.000 1.855 226 M HA 0.211 4.691 4.480 -0.000 0.000 0.221 226 M C -0.409 175.877 176.300 -0.025 0.000 1.275 226 M CA -0.157 55.117 55.300 -0.043 0.000 0.937 226 M CB -0.005 32.572 32.600 -0.037 0.000 1.279 226 M HN 0.218 nan 8.290 nan 0.000 0.490 227 N N 0.212 118.907 118.700 -0.009 0.000 2.404 227 N HA 0.340 5.080 4.740 -0.000 0.000 0.297 227 N C -2.121 173.394 175.510 0.009 0.000 1.163 227 N CA -1.438 51.611 53.050 -0.002 0.000 0.864 227 N CB 0.245 38.729 38.487 -0.005 0.000 1.247 227 N HN 0.311 nan 8.380 nan 0.000 0.510 228 P HA -0.218 nan 4.420 nan 0.000 0.218 228 P C 0.785 178.086 177.300 0.003 0.000 1.147 228 P CA 1.175 64.284 63.100 0.014 0.000 0.827 228 P CB 0.194 31.900 31.700 0.009 0.000 0.778 229 V N 0.562 120.474 119.914 -0.003 0.000 2.667 229 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 229 V C 1.980 178.059 176.094 -0.024 0.000 1.065 229 V CA 1.932 64.225 62.300 -0.013 0.000 1.083 229 V CB -0.912 30.904 31.823 -0.011 0.000 0.692 229 V HN 0.120 nan 8.190 nan 0.000 0.468 230 D N -2.191 118.199 120.400 -0.016 0.000 2.392 230 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 230 D C 0.579 176.867 176.300 -0.020 0.000 1.046 230 D CA 0.453 54.436 54.000 -0.029 0.000 0.865 230 D CB 0.705 41.497 40.800 -0.013 0.000 0.969 230 D HN 0.439 nan 8.370 nan 0.000 0.509 231 H N -1.203 117.786 119.070 -0.135 0.000 3.003 231 H HA 0.159 4.715 4.556 -0.000 0.000 0.327 231 H C -2.277 172.975 175.328 -0.128 0.000 1.353 231 H CA -0.885 55.050 56.048 -0.190 0.000 1.142 231 H CB 2.099 31.739 29.762 -0.202 0.000 1.864 231 H HN -0.373 nan 8.280 nan 0.000 0.529 232 P HA 0.020 nan 4.420 nan 0.000 0.218 232 P C -0.158 177.323 177.300 0.301 0.000 1.152 232 P CA 1.076 64.253 63.100 0.128 0.000 0.826 232 P CB 0.123 31.848 31.700 0.042 0.000 0.790 233 H N -0.671 118.540 119.070 0.235 0.000 2.970 233 H HA 0.301 4.857 4.556 -0.000 0.000 0.226 233 H C 1.125 176.430 175.328 -0.039 0.000 1.909 233 H CA -0.488 55.573 56.048 0.021 0.000 1.388 233 H CB -0.450 29.257 29.762 -0.092 0.000 1.773 233 H HN 0.159 nan 8.280 nan 0.000 0.559 234 G N 0.552 109.414 108.800 0.103 0.000 3.324 234 G HA2 0.009 3.969 3.960 -0.000 0.000 0.251 234 G HA3 0.009 3.969 3.960 -0.000 0.000 0.251 234 G C 1.615 176.524 174.900 0.015 0.000 1.072 234 G CA 0.242 45.365 45.100 0.038 0.000 0.787 234 G HN 0.582 nan 8.290 nan 0.000 0.537 235 G N 1.487 110.295 108.800 0.013 0.000 2.505 235 G HA2 0.030 3.989 3.960 -0.000 0.000 0.220 235 G HA3 0.030 3.989 3.960 -0.000 0.000 0.220 235 G C 1.768 176.663 174.900 -0.009 0.000 1.145 235 G CA 1.010 46.109 45.100 -0.002 0.000 0.761 235 G HN 1.278 nan 8.290 nan 0.000 0.571 236 G N -0.074 108.717 108.800 -0.014 0.000 2.362 236 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.308 236 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.308 236 G C 0.744 175.633 174.900 -0.019 0.000 0.986 236 G CA 0.914 46.002 45.100 -0.020 0.000 0.739 236 G HN 0.500 nan 8.290 nan 0.000 0.517 237 E N 0.835 121.025 120.200 -0.017 0.000 2.614 237 E HA 0.342 4.691 4.350 -0.000 0.000 0.321 237 E C 1.339 177.928 176.600 -0.017 0.000 1.354 237 E CA 0.706 57.097 56.400 -0.015 0.000 1.469 237 E CB -1.009 28.683 29.700 -0.013 0.000 1.197 237 E HN 1.238 nan 8.360 nan 0.000 0.497 238 G N 3.462 112.251 108.800 -0.018 0.000 2.370 238 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 238 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 238 G C -0.088 174.799 174.900 -0.022 0.000 1.122 238 G CA 0.201 45.290 45.100 -0.019 0.000 0.963 238 G HN 0.559 nan 8.290 nan 0.000 0.500 239 R N -2.308 118.176 120.500 -0.025 0.000 1.299 239 R HA 0.049 4.389 4.340 -0.000 0.000 0.403 239 R C 0.230 176.511 176.300 -0.032 0.000 1.341 239 R CA 1.391 57.473 56.100 -0.030 0.000 1.321 239 R CB -0.933 29.349 30.300 -0.030 0.000 3.692 239 R HN 2.151 nan 8.270 nan 0.000 0.479 240 A N 4.557 127.354 122.820 -0.038 0.000 2.539 240 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 240 A C -2.246 175.302 177.584 -0.060 0.000 1.073 240 A CA -1.163 50.848 52.037 -0.043 0.000 0.700 240 A CB 1.296 20.273 19.000 -0.038 0.000 1.296 240 A HN 0.517 nan 8.150 nan 0.000 0.405 241 P HA 0.259 nan 4.420 nan 0.000 0.271 241 P C -0.834 176.385 177.300 -0.135 0.000 1.244 241 P CA -0.422 62.627 63.100 -0.086 0.000 0.793 241 P CB 0.325 31.985 31.700 -0.068 0.000 0.984 242 R N 0.589 120.968 120.500 -0.202 0.000 2.483 242 R HA 0.093 4.433 4.340 -0.000 0.000 0.329 242 R C 1.901 178.059 176.300 -0.236 0.000 0.961 242 R CA 0.594 56.465 56.100 -0.381 0.000 1.041 242 R CB -1.740 28.291 30.300 -0.448 0.000 0.930 242 R HN 0.780 nan 8.270 nan 0.000 0.413 243 G N 2.151 110.841 108.800 -0.185 0.000 2.656 243 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.223 243 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.223 243 G C 0.173 175.030 174.900 -0.072 0.000 1.130 243 G CA 1.547 46.596 45.100 -0.085 0.000 0.758 243 G HN 0.656 nan 8.290 nan 0.000 0.608 244 R N -1.101 119.346 120.500 -0.088 0.000 8.615 244 R HA 0.009 4.349 4.340 -0.000 0.000 0.249 244 R C -3.207 173.091 176.300 -0.003 0.000 0.806 244 R CA 0.017 56.089 56.100 -0.047 0.000 2.102 244 R CB -1.187 29.097 30.300 -0.026 0.000 1.135 244 R HN 0.323 nan 8.270 nan 0.000 1.022 245 P HA 0.600 nan 4.420 nan 0.000 0.313 245 P C -2.764 174.573 177.300 0.062 0.000 1.452 245 P CA -1.761 61.346 63.100 0.013 0.000 1.129 245 P CB 1.750 33.468 31.700 0.030 0.000 1.417 246 P HA 0.027 nan 4.420 nan 0.000 0.255 246 P C -0.671 176.770 177.300 0.236 0.000 1.104 246 P CA 1.355 64.562 63.100 0.179 0.000 0.764 246 P CB -0.333 31.436 31.700 0.114 0.000 0.682 247 A N 2.898 125.946 122.820 0.381 0.000 2.532 247 A HA 0.791 5.111 4.320 -0.000 0.000 0.290 247 A C -0.335 177.075 177.584 -0.290 0.000 1.143 247 A CA -0.287 51.762 52.037 0.021 0.000 0.728 247 A CB 1.478 20.491 19.000 0.022 0.000 1.317 247 A HN 0.424 nan 8.150 nan 0.000 0.414 248 S N -0.101 115.249 115.700 -0.583 0.000 2.578 248 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 248 S C -2.256 171.736 174.600 -1.013 0.000 1.091 248 S CA -1.297 56.402 58.200 -0.835 0.000 1.032 248 S CB 1.471 63.849 63.200 -1.369 0.000 1.064 248 S HN 0.313 nan 8.310 nan 0.000 0.508 249 P HA -0.193 nan 4.420 nan 0.000 0.226 249 P C 0.816 177.479 177.300 -1.062 0.000 1.154 249 P CA 1.885 64.126 63.100 -1.431 0.000 0.901 249 P CB -0.062 30.675 31.700 -1.606 0.000 0.788 250 W N -2.523 118.514 121.300 -0.438 0.000 2.584 250 W HA 0.249 4.909 4.660 -0.000 0.000 0.264 250 W C 1.651 178.048 176.519 -0.203 0.000 1.264 250 W CA 1.319 58.528 57.345 -0.226 0.000 1.306 250 W CB -0.822 28.640 29.460 0.004 0.000 1.110 250 W HN 0.189 nan 8.180 nan 0.000 0.606 251 G N -1.352 107.321 108.800 -0.212 0.000 2.421 251 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.188 251 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.188 251 G C -0.005 174.903 174.900 0.014 0.000 1.001 251 G CA -0.313 44.740 45.100 -0.078 0.000 0.693 251 G HN 0.099 nan 8.290 nan 0.000 0.479 252 W N 1.907 123.264 121.300 0.095 0.000 2.237 252 W HA 0.746 5.406 4.660 -0.000 0.000 0.335 252 W C 0.179 176.746 176.519 0.080 0.000 1.230 252 W CA -0.955 56.438 57.345 0.080 0.000 1.253 252 W CB 0.028 29.537 29.460 0.082 0.000 1.129 252 W HN 0.138 nan 8.180 nan 0.000 0.590 253 Q N 0.848 120.850 119.800 0.337 0.000 2.373 253 Q HA 0.101 4.441 4.340 -0.000 0.000 0.255 253 Q C 0.523 176.726 176.000 0.338 0.000 0.980 253 Q CA 0.407 56.351 55.803 0.234 0.000 0.882 253 Q CB 1.130 29.974 28.738 0.176 0.000 1.249 253 Q HN 0.552 nan 8.270 nan 0.000 0.438 254 T N 0.550 115.243 114.554 0.232 0.000 3.288 254 T HA 0.128 4.478 4.350 -0.000 0.000 0.293 254 T C -0.398 174.411 174.700 0.181 0.000 1.008 254 T CA -0.239 62.022 62.100 0.268 0.000 0.929 254 T CB 0.206 69.201 68.868 0.211 0.000 1.152 254 T HN 0.209 nan 8.240 nan 0.000 0.517 255 K N 1.205 121.690 120.400 0.142 0.000 2.901 255 K HA 0.505 4.825 4.320 -0.000 0.000 0.199 255 K C 0.880 177.532 176.600 0.087 0.000 1.140 255 K CA 0.055 56.403 56.287 0.101 0.000 1.030 255 K CB 0.504 33.051 32.500 0.079 0.000 1.437 255 K HN 0.417 nan 8.250 nan 0.000 0.552 256 G N 0.526 109.381 108.800 0.092 0.000 2.184 256 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 256 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 256 G C -0.012 174.929 174.900 0.069 0.000 0.995 256 G CA -0.525 44.617 45.100 0.070 0.000 0.651 256 G HN 0.418 nan 8.290 nan 0.000 0.511 257 L N 1.698 122.977 121.223 0.093 0.000 2.418 257 L HA 0.374 4.714 4.340 -0.000 0.000 0.274 257 L C 0.586 177.486 176.870 0.050 0.000 1.135 257 L CA -0.147 54.740 54.840 0.080 0.000 0.870 257 L CB 0.355 42.486 42.059 0.120 0.000 1.154 257 L HN 0.112 nan 8.230 nan 0.000 0.462 258 K N 2.681 123.096 120.400 0.024 0.000 2.298 258 K HA 0.169 4.489 4.320 -0.000 0.000 0.280 258 K C -0.083 176.498 176.600 -0.032 0.000 1.032 258 K CA -0.063 56.224 56.287 -0.001 0.000 0.958 258 K CB 1.093 33.593 32.500 -0.001 0.000 0.978 258 K HN 0.475 nan 8.250 nan 0.000 0.472 259 T N 3.660 118.178 114.554 -0.061 0.000 3.133 259 T HA 0.272 4.622 4.350 -0.000 0.000 0.368 259 T C -1.264 173.378 174.700 -0.096 0.000 1.190 259 T CA -0.781 61.256 62.100 -0.106 0.000 1.282 259 T CB -0.019 68.732 68.868 -0.195 0.000 1.042 259 T HN 0.657 nan 8.240 nan 0.000 0.536 260 R N 4.156 124.613 120.500 -0.072 0.000 2.695 260 R HA 0.265 4.605 4.340 -0.000 0.000 0.288 260 R C -0.396 175.870 176.300 -0.056 0.000 1.344 260 R CA -0.724 55.339 56.100 -0.063 0.000 1.005 260 R CB 0.730 31.003 30.300 -0.045 0.000 1.233 260 R HN 0.688 nan 8.270 nan 0.000 0.442 261 K N 5.040 125.402 120.400 -0.063 0.000 2.365 261 K HA -0.127 4.193 4.320 -0.000 0.000 0.268 261 K C 0.213 176.787 176.600 -0.044 0.000 1.173 261 K CA 0.303 56.558 56.287 -0.054 0.000 1.204 261 K CB 0.516 32.983 32.500 -0.056 0.000 0.832 261 K HN 0.599 nan 8.250 nan 0.000 0.481 262 R N 2.873 123.352 120.500 -0.036 0.000 2.154 262 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 262 R C 1.449 177.731 176.300 -0.030 0.000 1.121 262 R CA 2.579 58.662 56.100 -0.029 0.000 0.915 262 R CB -0.581 29.706 30.300 -0.022 0.000 0.856 262 R HN 0.784 nan 8.270 nan 0.000 0.431 263 R N 2.319 122.801 120.500 -0.029 0.000 2.808 263 R HA 0.043 4.383 4.340 -0.000 0.000 0.215 263 R C 0.055 176.330 176.300 -0.041 0.000 1.569 263 R CA 0.316 56.398 56.100 -0.030 0.000 1.396 263 R CB -0.349 29.936 30.300 -0.026 0.000 1.048 263 R HN 0.091 nan 8.270 nan 0.000 0.501 264 K N 2.186 122.558 120.400 -0.048 0.000 2.326 264 K HA 0.088 4.408 4.320 -0.000 0.000 0.275 264 K C -1.286 175.265 176.600 -0.080 0.000 1.018 264 K CA -1.784 54.465 56.287 -0.063 0.000 0.962 264 K CB 0.883 33.344 32.500 -0.065 0.000 0.953 264 K HN -0.074 nan 8.250 nan 0.000 0.475 265 P HA -0.150 nan 4.420 nan 0.000 0.216 265 P C 0.819 177.977 177.300 -0.235 0.000 1.150 265 P CA 1.286 64.299 63.100 -0.145 0.000 0.837 265 P CB 0.221 31.830 31.700 -0.152 0.000 0.786 266 S N 0.226 115.775 115.700 -0.251 0.000 2.383 266 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 266 S C 2.204 176.708 174.600 -0.159 0.000 1.030 266 S CA 1.499 59.511 58.200 -0.314 0.000 1.002 266 S CB -1.235 61.854 63.200 -0.184 0.000 0.829 266 S HN 0.270 nan 8.310 nan 0.000 0.467 267 S N 1.654 117.304 115.700 -0.083 0.000 2.441 267 S HA -0.282 4.188 4.470 -0.000 0.000 0.249 267 S C 1.509 176.131 174.600 0.035 0.000 1.097 267 S CA 1.947 60.135 58.200 -0.020 0.000 1.080 267 S CB -0.335 62.850 63.200 -0.024 0.000 0.914 267 S HN 0.737 nan 8.310 nan 0.000 0.464 268 R N -1.274 119.274 120.500 0.079 0.000 2.568 268 R HA 0.273 4.613 4.340 -0.000 0.000 0.288 268 R C 0.219 176.731 176.300 0.354 0.000 1.077 268 R CA 0.167 56.365 56.100 0.164 0.000 1.102 268 R CB -0.271 30.114 30.300 0.141 0.000 1.278 268 R HN 0.325 nan 8.270 nan 0.000 0.560 269 F N 0.321 120.214 119.950 -0.096 0.000 2.767 269 F HA 0.340 4.867 4.527 -0.000 0.000 0.323 269 F C 0.298 176.044 175.800 -0.091 0.000 1.091 269 F CA -1.577 56.341 58.000 -0.137 0.000 1.192 269 F CB 0.474 39.382 39.000 -0.153 0.000 1.056 269 F HN 0.047 nan 8.300 nan 0.000 0.571 270 I N -1.137 119.505 120.570 0.121 0.000 2.947 270 I HA 0.692 4.862 4.170 -0.000 0.000 0.314 270 I C -0.886 175.247 176.117 0.026 0.000 1.028 270 I CA -1.669 59.666 61.300 0.058 0.000 1.077 270 I CB 1.403 39.432 38.000 0.048 0.000 1.274 270 I HN -0.085 nan 8.210 nan 0.000 0.485 271 I N 3.107 123.687 120.570 0.016 0.000 2.608 271 I HA 0.754 4.924 4.170 -0.000 0.000 0.280 271 I C -0.043 176.079 176.117 0.008 0.000 1.186 271 I CA 0.289 61.593 61.300 0.007 0.000 1.081 271 I CB 1.065 39.063 38.000 -0.004 0.000 1.272 271 I HN 1.273 nan 8.210 nan 0.000 0.460 272 A N 3.141 125.967 122.820 0.009 0.000 5.443 272 A HA 0.642 4.962 4.320 -0.000 0.000 0.404 272 A C -0.156 177.435 177.584 0.012 0.000 1.941 272 A CA 0.061 52.104 52.037 0.010 0.000 0.573 272 A CB -0.598 18.407 19.000 0.009 0.000 2.214 272 A HN 2.026 nan 8.150 nan 0.000 0.410 273 R N 0.000 120.508 120.500 0.013 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535