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 2wh4_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 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.034 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 0.781 120.689 119.914 -0.010 0.000 3.040 3 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 3 V C -0.547 175.544 176.094 -0.005 0.000 1.115 3 V CA -0.687 61.607 62.300 -0.010 0.000 0.998 3 V CB 1.953 33.786 31.823 0.018 0.000 1.042 3 V HN 0.558 nan 8.190 nan 0.000 0.433 4 K N 1.922 122.327 120.400 0.008 0.000 2.265 4 K HA 0.576 4.896 4.320 -0.000 0.000 0.267 4 K C -0.671 176.003 176.600 0.122 0.000 0.994 4 K CA -0.624 55.667 56.287 0.005 0.000 0.860 4 K CB 1.095 33.562 32.500 -0.056 0.000 1.099 4 K HN 0.530 nan 8.250 nan 0.000 0.448 5 K N 2.119 122.567 120.400 0.080 0.000 2.209 5 K HA 0.485 4.804 4.320 -0.000 0.000 0.238 5 K C -0.875 175.844 176.600 0.199 0.000 1.028 5 K CA -0.172 56.244 56.287 0.214 0.000 0.935 5 K CB 0.453 33.020 32.500 0.112 0.000 1.162 5 K HN 0.324 nan 8.250 nan 0.000 0.485 6 F N 0.070 120.047 119.950 0.046 0.000 2.588 6 F HA 0.423 4.950 4.527 -0.000 0.000 0.314 6 F C 0.090 175.945 175.800 0.091 0.000 1.069 6 F CA -0.982 57.080 58.000 0.102 0.000 0.931 6 F CB 1.556 40.622 39.000 0.110 0.000 1.260 6 F HN 0.090 nan 8.300 nan 0.000 0.465 7 K N 3.127 123.724 120.400 0.329 0.000 2.270 7 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 7 K C -2.219 174.550 176.600 0.282 0.000 1.023 7 K CA -1.497 54.933 56.287 0.238 0.000 0.955 7 K CB 0.546 33.161 32.500 0.191 0.000 0.975 7 K HN 0.227 nan 8.250 nan 0.000 0.471 8 P HA -0.059 nan 4.420 nan 0.000 0.235 8 P C -0.454 176.882 177.300 0.060 0.000 1.720 8 P CA 0.187 63.281 63.100 -0.010 0.000 1.003 8 P CB -0.549 31.102 31.700 -0.082 0.000 1.968 9 Y N -0.543 119.771 120.300 0.023 0.000 2.529 9 Y HA 0.277 4.827 4.550 -0.000 0.000 0.290 9 Y C 0.688 176.600 175.900 0.021 0.000 1.177 9 Y CA -0.419 57.696 58.100 0.024 0.000 1.305 9 Y CB -0.585 37.900 38.460 0.041 0.000 1.047 9 Y HN 0.148 nan 8.280 nan 0.000 0.522 10 T N 0.398 114.819 114.554 -0.220 0.000 3.435 10 T HA 0.343 4.693 4.350 -0.000 0.000 0.344 10 T C -3.252 171.339 174.700 -0.182 0.000 1.211 10 T CA -1.728 60.267 62.100 -0.175 0.000 1.104 10 T CB 2.300 71.039 68.868 -0.216 0.000 1.196 10 T HN -0.084 nan 8.240 nan 0.000 0.471 11 P HA 0.091 nan 4.420 nan 0.000 0.273 11 P C 0.618 177.871 177.300 -0.078 0.000 1.252 11 P CA 1.148 64.203 63.100 -0.076 0.000 0.809 11 P CB 0.221 31.907 31.700 -0.024 0.000 1.017 12 S N -2.930 112.766 115.700 -0.007 0.000 3.402 12 S HA -0.250 4.220 4.470 -0.000 0.000 0.329 12 S C 0.781 175.326 174.600 -0.092 0.000 1.194 12 S CA 1.517 59.712 58.200 -0.009 0.000 0.951 12 S CB -2.104 61.068 63.200 -0.047 0.000 0.975 12 S HN 0.772 nan 8.310 nan 0.000 0.574 13 R N 0.774 121.189 120.500 -0.141 0.000 2.532 13 R HA 0.315 4.655 4.340 -0.000 0.000 0.312 13 R C 1.596 177.774 176.300 -0.203 0.000 0.923 13 R CA 0.453 56.403 56.100 -0.249 0.000 1.115 13 R CB 0.126 30.187 30.300 -0.398 0.000 1.703 13 R HN 0.647 nan 8.270 nan 0.000 0.498 14 R N -1.000 119.367 120.500 -0.221 0.000 2.210 14 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 14 R C 0.596 176.707 176.300 -0.315 0.000 1.010 14 R CA 1.163 57.085 56.100 -0.296 0.000 1.008 14 R CB -0.203 29.807 30.300 -0.484 0.000 0.923 14 R HN 0.139 nan 8.270 nan 0.000 0.469 15 F N 0.714 120.638 119.950 -0.044 0.000 2.714 15 F HA 0.303 4.829 4.527 -0.000 0.000 0.294 15 F C 1.323 177.095 175.800 -0.047 0.000 1.120 15 F CA -0.645 57.335 58.000 -0.034 0.000 1.398 15 F CB 0.230 39.202 39.000 -0.047 0.000 1.120 15 F HN -0.054 nan 8.300 nan 0.000 0.589 16 M N 2.186 121.822 119.600 0.060 0.000 2.248 16 M HA 0.132 4.612 4.480 -0.000 0.000 0.345 16 M C -0.128 176.156 176.300 -0.026 0.000 1.243 16 M CA 0.622 55.887 55.300 -0.059 0.000 1.090 16 M CB 0.397 32.850 32.600 -0.245 0.000 1.683 16 M HN 0.165 nan 8.290 nan 0.000 0.450 17 T N 2.825 117.389 114.554 0.018 0.000 2.933 17 T HA 0.636 4.986 4.350 -0.000 0.000 0.305 17 T C -1.068 173.694 174.700 0.104 0.000 1.092 17 T CA -0.948 61.224 62.100 0.120 0.000 1.008 17 T CB 1.724 70.654 68.868 0.105 0.000 1.102 17 T HN 0.657 nan 8.240 nan 0.000 0.469 18 V N 2.312 122.334 119.914 0.179 0.000 2.680 18 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 18 V C 0.494 176.562 176.094 -0.042 0.000 1.052 18 V CA -0.497 61.867 62.300 0.106 0.000 0.908 18 V CB 1.253 33.191 31.823 0.192 0.000 1.001 18 V HN 1.511 nan 8.190 nan 0.000 0.431 19 A N 4.473 127.214 122.820 -0.131 0.000 2.475 19 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 19 A C 0.071 177.309 177.584 -0.576 0.000 1.087 19 A CA 0.352 52.246 52.037 -0.238 0.000 0.779 19 A CB -0.019 18.918 19.000 -0.104 0.000 1.036 19 A HN 1.078 nan 8.150 nan 0.000 0.506 20 D N -0.030 120.144 120.400 -0.376 0.000 2.280 20 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 20 D C -0.726 175.395 176.300 -0.299 0.000 1.129 20 D CA -0.284 53.508 54.000 -0.346 0.000 0.848 20 D CB 0.448 41.169 40.800 -0.131 0.000 1.107 20 D HN 0.347 nan 8.370 nan 0.000 0.471 21 F N 1.474 121.446 119.950 0.037 0.000 2.843 21 F HA 0.043 4.570 4.527 -0.001 0.000 0.290 21 F C 2.020 177.832 175.800 0.021 0.000 1.221 21 F CA -0.524 57.493 58.000 0.028 0.000 1.413 21 F CB 0.040 39.030 39.000 -0.016 0.000 1.019 21 F HN 0.349 nan 8.300 nan 0.000 0.512 22 S N -1.514 114.257 115.700 0.118 0.000 2.439 22 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 22 S C 1.811 176.457 174.600 0.077 0.000 1.029 22 S CA 0.239 58.486 58.200 0.079 0.000 0.946 22 S CB -0.076 63.146 63.200 0.036 0.000 0.797 22 S HN 0.276 nan 8.310 nan 0.000 0.504 23 E N 1.303 121.554 120.200 0.085 0.000 2.160 23 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 23 E C 0.694 177.341 176.600 0.079 0.000 0.991 23 E CA 0.271 56.715 56.400 0.073 0.000 0.810 23 E CB -0.246 29.500 29.700 0.077 0.000 0.742 23 E HN 0.619 nan 8.360 nan 0.000 0.466 24 I N 2.100 122.739 120.570 0.116 0.000 2.436 24 I HA -0.063 4.107 4.170 -0.000 0.000 0.289 24 I C 0.318 176.471 176.117 0.059 0.000 1.083 24 I CA 0.194 61.553 61.300 0.097 0.000 1.372 24 I CB 0.683 38.763 38.000 0.133 0.000 1.408 24 I HN -0.193 nan 8.210 nan 0.000 0.516 25 T N 7.819 122.393 114.554 0.033 0.000 2.891 25 T HA 0.010 4.360 4.350 -0.000 0.000 0.258 25 T C 0.584 175.293 174.700 0.015 0.000 0.942 25 T CA -0.200 61.910 62.100 0.017 0.000 1.200 25 T CB -0.612 68.256 68.868 0.000 0.000 0.922 25 T HN 0.640 nan 8.240 nan 0.000 0.585 26 K N 3.540 123.951 120.400 0.018 0.000 4.788 26 K HA -0.155 4.164 4.320 -0.000 0.000 0.269 26 K C 0.097 176.702 176.600 0.009 0.000 0.678 26 K CA 0.545 56.840 56.287 0.012 0.000 0.716 26 K CB -0.845 31.660 32.500 0.009 0.000 2.155 26 K HN 0.595 nan 8.250 nan 0.000 0.370 27 T N 0.470 115.030 114.554 0.009 0.000 3.509 27 T HA 0.058 4.408 4.350 -0.000 0.000 0.330 27 T C 0.398 175.106 174.700 0.013 0.000 0.851 27 T CA -0.764 61.344 62.100 0.014 0.000 1.057 27 T CB 0.900 69.780 68.868 0.020 0.000 1.023 27 T HN 0.477 nan 8.240 nan 0.000 0.470 28 E N 3.400 123.601 120.200 0.002 0.000 2.005 28 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 28 E C -1.539 175.074 176.600 0.022 0.000 0.987 28 E CA 0.601 56.996 56.400 -0.009 0.000 0.814 28 E CB -0.743 28.942 29.700 -0.025 0.000 0.772 28 E HN 0.467 nan 8.360 nan 0.000 0.453 29 P HA -0.030 nan 4.420 nan 0.000 0.265 29 P C -0.333 177.011 177.300 0.073 0.000 1.187 29 P CA 0.480 63.606 63.100 0.043 0.000 0.766 29 P CB 0.448 32.169 31.700 0.035 0.000 0.820 30 E N 1.748 122.002 120.200 0.091 0.000 2.602 30 E HA 0.179 4.529 4.350 -0.000 0.000 0.255 30 E C -0.054 176.629 176.600 0.139 0.000 1.268 30 E CA -0.635 55.857 56.400 0.153 0.000 1.007 30 E CB 0.168 29.953 29.700 0.141 0.000 1.208 30 E HN 0.105 nan 8.360 nan 0.000 0.584 31 K N 1.394 121.916 120.400 0.203 0.000 2.111 31 K HA 0.029 4.349 4.320 -0.000 0.000 0.249 31 K C 0.946 177.546 176.600 -0.000 0.000 1.157 31 K CA 0.149 56.506 56.287 0.116 0.000 1.048 31 K CB -0.735 31.878 32.500 0.189 0.000 1.498 31 K HN 0.514 nan 8.250 nan 0.000 0.344 32 S N 3.245 118.949 115.700 0.007 0.000 2.400 32 S HA -0.245 4.225 4.470 -0.000 0.000 0.234 32 S C 1.065 175.638 174.600 -0.045 0.000 1.049 32 S CA 1.215 59.403 58.200 -0.020 0.000 1.039 32 S CB -1.088 62.110 63.200 -0.004 0.000 0.856 32 S HN 0.534 nan 8.310 nan 0.000 0.465 33 L N 0.098 121.297 121.223 -0.039 0.000 2.435 33 L HA 0.375 4.714 4.340 -0.000 0.000 0.258 33 L C 1.082 177.893 176.870 -0.098 0.000 1.257 33 L CA -0.922 53.884 54.840 -0.056 0.000 0.823 33 L CB -0.536 41.496 42.059 -0.045 0.000 1.111 33 L HN 0.037 nan 8.230 nan 0.000 0.543 34 V N 1.455 121.306 119.914 -0.105 0.000 2.864 34 V HA -0.156 3.963 4.120 -0.000 0.000 0.275 34 V C 0.588 176.554 176.094 -0.212 0.000 0.972 34 V CA 1.716 63.932 62.300 -0.141 0.000 1.176 34 V CB -0.711 31.034 31.823 -0.129 0.000 0.838 34 V HN 0.977 nan 8.190 nan 0.000 0.454 35 K N 3.807 124.051 120.400 -0.260 0.000 1.960 35 K HA 0.212 4.532 4.320 -0.000 0.000 0.118 35 K C -2.808 173.557 176.600 -0.392 0.000 2.331 35 K CA 0.457 56.484 56.287 -0.433 0.000 1.182 35 K CB -0.296 31.871 32.500 -0.556 0.000 2.595 35 K HN 0.473 nan 8.250 nan 0.000 0.428 36 P HA 0.473 nan 4.420 nan 0.000 0.290 36 P C -1.468 175.769 177.300 -0.104 0.000 1.275 36 P CA -0.481 62.526 63.100 -0.155 0.000 0.841 36 P CB 1.566 33.215 31.700 -0.085 0.000 1.042 37 L N 1.665 122.863 121.223 -0.042 0.000 2.465 37 L HA 0.477 4.817 4.340 -0.000 0.000 0.257 37 L C -0.890 176.014 176.870 0.058 0.000 0.988 37 L CA -0.899 53.946 54.840 0.008 0.000 0.827 37 L CB 1.834 43.912 42.059 0.032 0.000 1.397 37 L HN 0.291 nan 8.230 nan 0.000 0.410 38 K N 2.401 122.823 120.400 0.038 0.000 2.319 38 K HA 0.436 4.756 4.320 -0.000 0.000 0.265 38 K C -0.857 175.766 176.600 0.039 0.000 1.000 38 K CA -0.618 55.689 56.287 0.034 0.000 0.943 38 K CB 0.766 33.275 32.500 0.014 0.000 0.950 38 K HN 0.535 nan 8.250 nan 0.000 0.485 39 K N 1.056 121.469 120.400 0.022 0.000 2.557 39 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 39 K C -1.761 174.833 176.600 -0.011 0.000 0.933 39 K CA -0.444 55.837 56.287 -0.010 0.000 0.820 39 K CB 2.403 34.887 32.500 -0.028 0.000 1.330 39 K HN 0.881 nan 8.250 nan 0.000 0.432 40 T N 0.754 115.294 114.554 -0.023 0.000 2.802 40 T HA 0.735 5.085 4.350 -0.000 0.000 0.311 40 T C -0.881 173.809 174.700 -0.017 0.000 1.405 40 T CA -0.467 61.626 62.100 -0.012 0.000 1.016 40 T CB 1.816 70.680 68.868 -0.006 0.000 1.352 40 T HN 0.849 nan 8.240 nan 0.000 0.498 41 G N -1.445 107.352 108.800 -0.006 0.000 2.561 41 G HA2 0.653 4.613 3.960 -0.000 0.000 0.310 41 G HA3 0.653 4.613 3.960 -0.000 0.000 0.310 41 G C 0.081 174.983 174.900 0.004 0.000 1.292 41 G CA 0.236 45.333 45.100 -0.006 0.000 0.811 41 G HN 1.506 nan 8.290 nan 0.000 0.482 42 G N -0.966 107.836 108.800 0.004 0.000 4.077 42 G HA2 0.290 4.250 3.960 -0.000 0.000 0.199 42 G HA3 0.290 4.250 3.960 -0.000 0.000 0.199 42 G C 0.114 175.015 174.900 0.001 0.000 1.302 42 G CA 0.722 45.827 45.100 0.008 0.000 0.918 42 G HN 1.508 nan 8.290 nan 0.000 0.369 43 R N 0.550 121.047 120.500 -0.004 0.000 2.563 43 R HA 0.428 4.768 4.340 -0.000 0.000 0.262 43 R C -0.184 176.110 176.300 -0.011 0.000 1.128 43 R CA -0.337 55.758 56.100 -0.009 0.000 0.969 43 R CB 0.753 31.046 30.300 -0.012 0.000 1.251 43 R HN 0.468 nan 8.270 nan 0.000 0.442 44 N N 2.870 121.562 118.700 -0.013 0.000 2.068 44 N HA -0.270 4.470 4.740 -0.000 0.000 0.244 44 N C 0.280 175.782 175.510 -0.013 0.000 1.248 44 N CA 1.342 54.383 53.050 -0.015 0.000 0.858 44 N CB 0.339 38.815 38.487 -0.018 0.000 1.054 44 N HN 0.897 nan 8.380 nan 0.000 0.471 45 N N -0.124 118.567 118.700 -0.014 0.000 2.635 45 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 45 N C 0.155 175.659 175.510 -0.011 0.000 1.155 45 N CA 1.064 54.106 53.050 -0.012 0.000 0.927 45 N CB 0.000 38.480 38.487 -0.013 0.000 0.976 45 N HN 0.670 nan 8.380 nan 0.000 0.448 46 Q N -0.966 118.828 119.800 -0.011 0.000 2.796 46 Q HA 0.517 4.857 4.340 -0.000 0.000 0.178 46 Q C 1.324 177.320 176.000 -0.008 0.000 1.063 46 Q CA -0.297 55.501 55.803 -0.009 0.000 0.848 46 Q CB 0.254 28.987 28.738 -0.008 0.000 3.016 46 Q HN 0.213 nan 8.270 nan 0.000 0.413 47 G N -0.557 108.239 108.800 -0.006 0.000 2.833 47 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 47 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 47 G C 0.332 175.228 174.900 -0.007 0.000 1.139 47 G CA -0.171 44.926 45.100 -0.006 0.000 0.771 47 G HN 0.031 nan 8.290 nan 0.000 0.535 48 R N 0.538 121.035 120.500 -0.006 0.000 2.893 48 R HA 0.234 4.574 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 -0.331 55.766 56.100 -0.005 0.000 1.203 48 R CB 0.049 30.350 30.300 0.000 0.000 1.137 48 R HN 0.423 nan 8.270 nan 0.000 0.541 49 I N -2.378 118.186 120.570 -0.010 0.000 2.433 49 I HA 0.346 4.515 4.170 -0.000 0.000 0.292 49 I C 0.777 176.891 176.117 -0.005 0.000 1.001 49 I CA -0.558 60.731 61.300 -0.017 0.000 1.119 49 I CB 2.361 40.337 38.000 -0.040 0.000 1.289 49 I HN 0.636 nan 8.210 nan 0.000 0.438 50 T N 1.896 116.445 114.554 -0.009 0.000 2.990 50 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 50 T C 0.488 175.189 174.700 0.003 0.000 1.041 50 T CA 0.042 62.136 62.100 -0.010 0.000 1.010 50 T CB 0.128 68.978 68.868 -0.031 0.000 1.003 50 T HN 0.405 nan 8.240 nan 0.000 0.499 51 V N 3.003 122.919 119.914 0.003 0.000 2.340 51 V HA 0.448 4.568 4.120 -0.000 0.000 0.277 51 V C 0.050 176.128 176.094 -0.027 0.000 1.017 51 V CA -1.333 60.981 62.300 0.022 0.000 0.820 51 V CB 0.853 32.695 31.823 0.032 0.000 1.028 51 V HN 0.342 nan 8.190 nan 0.000 0.436 52 R N 2.779 123.222 120.500 -0.095 0.000 2.971 52 R HA 0.142 4.482 4.340 -0.000 0.000 0.278 52 R C 0.233 176.348 176.300 -0.308 0.000 1.022 52 R CA -0.065 55.774 56.100 -0.435 0.000 1.187 52 R CB -0.098 29.688 30.300 -0.857 0.000 1.126 52 R HN 0.565 nan 8.270 nan 0.000 0.510 53 F N -1.206 118.729 119.950 -0.025 0.000 2.805 53 F HA -0.285 4.242 4.527 -0.000 0.000 0.217 53 F C 0.133 175.947 175.800 0.024 0.000 1.035 53 F CA 0.731 58.723 58.000 -0.013 0.000 0.835 53 F CB -1.217 37.756 39.000 -0.045 0.000 0.687 53 F HN 0.295 nan 8.300 nan 0.000 0.844 54 R N 0.586 121.151 120.500 0.109 0.000 2.451 54 R HA 0.776 5.116 4.340 -0.000 0.000 0.307 54 R C 0.583 176.927 176.300 0.073 0.000 0.965 54 R CA 0.066 56.224 56.100 0.097 0.000 0.865 54 R CB 1.636 31.977 30.300 0.068 0.000 1.174 54 R HN 0.419 nan 8.270 nan 0.000 0.455 55 G N 0.242 109.093 108.800 0.085 0.000 2.635 55 G HA2 0.417 4.376 3.960 -0.000 0.000 0.194 55 G HA3 0.417 4.376 3.960 -0.000 0.000 0.194 55 G C 0.257 175.206 174.900 0.082 0.000 1.198 55 G CA 0.223 45.366 45.100 0.071 0.000 0.972 55 G HN 0.652 nan 8.290 nan 0.000 0.520 56 G N -0.227 108.620 108.800 0.078 0.000 2.606 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.497 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.497 56 G C 1.502 176.466 174.900 0.107 0.000 1.309 56 G CA 2.292 47.448 45.100 0.092 0.000 0.936 56 G HN 2.830 nan 8.290 nan 0.000 0.550 57 G N -2.931 105.961 108.800 0.154 0.000 2.699 57 G HA2 0.291 4.251 3.960 -0.000 0.000 0.686 57 G HA3 0.291 4.251 3.960 -0.000 0.000 0.686 57 G C -0.362 174.648 174.900 0.184 0.000 1.301 57 G CA 0.781 45.991 45.100 0.184 0.000 0.816 57 G HN 1.904 nan 8.290 nan 0.000 0.595 58 H N 0.316 119.456 119.070 0.116 0.000 2.495 58 H HA 0.684 5.239 4.556 -0.000 0.000 0.350 58 H C 0.888 176.250 175.328 0.057 0.000 1.202 58 H CA -0.095 55.995 56.048 0.070 0.000 1.322 58 H CB 1.076 30.871 29.762 0.054 0.000 1.544 58 H HN 0.706 nan 8.280 nan 0.000 0.565 59 K N 1.335 121.650 120.400 -0.142 0.000 2.286 59 K HA 0.233 4.553 4.320 -0.000 0.000 0.256 59 K C -0.775 175.928 176.600 0.172 0.000 0.999 59 K CA 0.236 56.523 56.287 -0.000 0.000 0.908 59 K CB 0.482 32.929 32.500 -0.088 0.000 0.981 59 K HN 0.689 nan 8.250 nan 0.000 0.500 60 R N 1.994 122.561 120.500 0.113 0.000 2.536 60 R HA 0.316 4.656 4.340 -0.000 0.000 0.269 60 R C -1.580 174.776 176.300 0.094 0.000 1.113 60 R CA -0.886 55.288 56.100 0.124 0.000 0.948 60 R CB 0.919 31.288 30.300 0.115 0.000 1.237 60 R HN 0.285 nan 8.270 nan 0.000 0.441 61 L N 2.894 124.178 121.223 0.101 0.000 2.317 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 61 L C -0.166 176.789 176.870 0.141 0.000 1.024 61 L CA -0.419 54.477 54.840 0.093 0.000 0.810 61 L CB 0.885 42.982 42.059 0.063 0.000 1.240 61 L HN 0.512 nan 8.230 nan 0.000 0.427 62 Y N 3.374 123.657 120.300 -0.027 0.000 2.296 62 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 62 Y C 0.054 175.905 175.900 -0.082 0.000 1.292 62 Y CA -0.606 57.465 58.100 -0.049 0.000 1.490 62 Y CB 0.611 39.035 38.460 -0.061 0.000 1.359 62 Y HN 0.491 nan 8.280 nan 0.000 0.599 63 R N 4.672 124.895 120.500 -0.462 0.000 2.625 63 R HA 0.223 4.563 4.340 -0.000 0.000 0.286 63 R C -1.590 174.143 176.300 -0.944 0.000 1.406 63 R CA -0.815 54.941 56.100 -0.573 0.000 1.052 63 R CB 0.826 31.010 30.300 -0.192 0.000 1.203 63 R HN 0.548 nan 8.270 nan 0.000 0.502 64 I N 4.241 124.228 120.570 -0.972 0.000 3.022 64 I HA -0.157 4.013 4.170 -0.000 0.000 0.290 64 I C 0.406 176.190 176.117 -0.555 0.000 1.212 64 I CA 1.012 61.832 61.300 -0.800 0.000 1.377 64 I CB -0.263 37.425 38.000 -0.520 0.000 1.417 64 I HN 0.366 nan 8.210 nan 0.000 0.540 65 I N 5.546 125.792 120.570 -0.541 0.000 2.428 65 I HA 0.129 4.299 4.170 -0.000 0.000 0.296 65 I C 0.393 176.266 176.117 -0.406 0.000 0.985 65 I CA -0.578 60.494 61.300 -0.380 0.000 1.260 65 I CB 1.279 39.016 38.000 -0.438 0.000 1.389 65 I HN 0.455 nan 8.210 nan 0.000 0.484 66 D N 5.215 125.526 120.400 -0.148 0.000 2.422 66 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 66 D C 0.585 176.948 176.300 0.105 0.000 1.190 66 D CA 0.194 54.137 54.000 -0.095 0.000 0.905 66 D CB 0.150 40.921 40.800 -0.049 0.000 1.034 66 D HN 0.365 nan 8.370 nan 0.000 0.507 67 F N 2.206 122.101 119.950 -0.091 0.000 2.387 67 F HA 0.012 4.539 4.527 -0.000 0.000 0.294 67 F C 1.328 177.043 175.800 -0.142 0.000 1.093 67 F CA -0.219 57.746 58.000 -0.059 0.000 1.420 67 F CB 0.287 39.277 39.000 -0.015 0.000 1.086 67 F HN 0.244 nan 8.300 nan 0.000 0.531 68 K N 1.245 121.542 120.400 -0.172 0.000 2.231 68 K HA 0.267 4.586 4.320 -0.000 0.000 0.275 68 K C 0.034 176.229 176.600 -0.674 0.000 1.105 68 K CA -0.425 55.428 56.287 -0.723 0.000 0.931 68 K CB 0.975 32.575 32.500 -1.499 0.000 1.296 68 K HN -0.014 nan 8.250 nan 0.000 0.446 69 R N 2.420 122.742 120.500 -0.297 0.000 2.788 69 R HA 0.056 4.396 4.340 -0.000 0.000 0.264 69 R C -0.234 175.967 176.300 -0.165 0.000 1.267 69 R CA -0.083 55.929 56.100 -0.147 0.000 1.213 69 R CB -0.068 30.280 30.300 0.080 0.000 1.256 69 R HN 0.915 nan 8.270 nan 0.000 0.556 70 W N -1.688 119.442 121.300 -0.284 0.000 3.127 70 W HA 0.361 5.021 4.660 -0.000 0.000 0.344 70 W C 0.152 176.574 176.519 -0.162 0.000 1.151 70 W CA -0.633 56.481 57.345 -0.385 0.000 1.765 70 W CB 0.158 29.180 29.460 -0.729 0.000 1.085 70 W HN -0.087 nan 8.180 nan 0.000 0.596 71 D N 1.966 122.199 120.400 -0.279 0.000 2.144 71 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 71 D C 0.478 176.775 176.300 -0.004 0.000 0.984 71 D CA 1.416 55.341 54.000 -0.124 0.000 0.834 71 D CB -0.147 40.509 40.800 -0.241 0.000 0.955 71 D HN 0.290 nan 8.370 nan 0.000 0.465 72 K N 1.118 121.525 120.400 0.012 0.000 2.602 72 K HA 0.312 4.631 4.320 -0.000 0.000 0.201 72 K C -0.869 175.828 176.600 0.162 0.000 1.070 72 K CA -0.307 56.033 56.287 0.090 0.000 1.026 72 K CB 2.010 34.574 32.500 0.106 0.000 1.534 72 K HN -0.153 nan 8.250 nan 0.000 0.560 73 V N 1.003 121.006 119.914 0.149 0.000 2.572 73 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 73 V C 1.494 177.667 176.094 0.131 0.000 1.039 73 V CA 0.770 63.170 62.300 0.167 0.000 1.055 73 V CB 0.638 32.565 31.823 0.174 0.000 0.969 73 V HN 1.046 nan 8.190 nan 0.000 0.482 74 G N 4.492 113.365 108.800 0.121 0.000 2.363 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.238 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.238 74 G C 0.234 175.181 174.900 0.079 0.000 1.062 74 G CA 0.165 45.314 45.100 0.081 0.000 0.629 74 G HN 0.633 nan 8.290 nan 0.000 0.514 75 I N 4.595 125.234 120.570 0.115 0.000 2.517 75 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 75 I C -1.248 174.916 176.117 0.077 0.000 1.106 75 I CA -1.639 59.736 61.300 0.125 0.000 1.402 75 I CB 0.958 39.083 38.000 0.207 0.000 1.399 75 I HN 0.090 nan 8.210 nan 0.000 0.535 76 P HA 0.498 nan 4.420 nan 0.000 0.278 76 P C -1.121 176.037 177.300 -0.236 0.000 1.266 76 P CA -0.370 62.668 63.100 -0.102 0.000 0.807 76 P CB 1.985 33.654 31.700 -0.050 0.000 1.094 77 A N 0.399 123.019 122.820 -0.332 0.000 2.609 77 A HA 0.599 4.918 4.320 -0.000 0.000 0.291 77 A C -1.228 176.241 177.584 -0.191 0.000 1.096 77 A CA -0.713 51.100 52.037 -0.374 0.000 0.684 77 A CB 1.499 19.924 19.000 -0.959 0.000 1.282 77 A HN 0.519 nan 8.150 nan 0.000 0.412 78 K N 1.131 121.477 120.400 -0.090 0.000 2.244 78 K HA 0.542 4.862 4.320 -0.000 0.000 0.260 78 K C -0.944 175.640 176.600 -0.027 0.000 0.951 78 K CA -0.539 55.717 56.287 -0.052 0.000 0.826 78 K CB 1.557 34.033 32.500 -0.040 0.000 1.108 78 K HN 0.456 nan 8.250 nan 0.000 0.433 79 V N 5.158 125.054 119.914 -0.031 0.000 2.278 79 V HA -0.067 4.053 4.120 -0.000 0.000 0.235 79 V C 1.481 177.557 176.094 -0.030 0.000 1.281 79 V CA 0.650 62.940 62.300 -0.017 0.000 1.351 79 V CB -0.674 31.139 31.823 -0.017 0.000 1.411 79 V HN 0.932 nan 8.190 nan 0.000 0.491 80 A N 3.383 126.188 122.820 -0.025 0.000 1.978 80 A HA 0.319 4.638 4.320 -0.000 0.000 0.220 80 A C 1.215 178.759 177.584 -0.067 0.000 1.170 80 A CA 1.663 53.634 52.037 -0.109 0.000 0.636 80 A CB 0.028 18.876 19.000 -0.254 0.000 0.810 80 A HN 1.228 nan 8.150 nan 0.000 0.448 81 A N -2.168 120.631 122.820 -0.036 0.000 2.566 81 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 81 A C -1.415 176.130 177.584 -0.066 0.000 1.071 81 A CA -0.249 51.762 52.037 -0.043 0.000 0.658 81 A CB 0.610 19.591 19.000 -0.032 0.000 1.285 81 A HN 0.630 nan 8.150 nan 0.000 0.427 82 I N 1.309 121.848 120.570 -0.052 0.000 2.468 82 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 82 I C -0.488 175.611 176.117 -0.031 0.000 1.039 82 I CA -0.065 61.203 61.300 -0.054 0.000 1.074 82 I CB 1.114 39.103 38.000 -0.017 0.000 1.228 82 I HN 0.908 nan 8.210 nan 0.000 0.436 83 E N 5.465 125.629 120.200 -0.060 0.000 2.390 83 E HA 0.304 4.654 4.350 -0.000 0.000 0.249 83 E C -1.647 175.003 176.600 0.084 0.000 0.981 83 E CA -0.749 55.658 56.400 0.012 0.000 0.860 83 E CB 1.859 31.551 29.700 -0.014 0.000 1.278 83 E HN 0.472 nan 8.360 nan 0.000 0.416 84 Y N 1.055 121.351 120.300 -0.007 0.000 2.310 84 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 84 Y C -0.984 174.935 175.900 0.031 0.000 1.151 84 Y CA -0.330 57.772 58.100 0.003 0.000 1.195 84 Y CB 1.200 39.621 38.460 -0.065 0.000 1.210 84 Y HN 0.329 nan 8.280 nan 0.000 0.483 85 D N 7.279 127.319 120.400 -0.600 0.000 2.575 85 D HA 0.286 4.926 4.640 -0.000 0.000 0.250 85 D C -2.750 173.242 176.300 -0.514 0.000 1.279 85 D CA -2.107 51.681 54.000 -0.354 0.000 0.925 85 D CB 2.043 42.775 40.800 -0.114 0.000 1.261 85 D HN 0.335 nan 8.370 nan 0.000 0.567 86 P HA 0.279 nan 4.420 nan 0.000 0.226 86 P C -0.452 176.836 177.300 -0.019 0.000 1.758 86 P CA -0.129 62.881 63.100 -0.151 0.000 0.896 86 P CB 0.213 31.939 31.700 0.044 0.000 1.784 87 N N 0.478 119.165 118.700 -0.023 0.000 2.008 87 N HA 0.065 4.805 4.740 -0.000 0.000 0.228 87 N C 0.481 176.016 175.510 0.043 0.000 1.375 87 N CA 0.053 53.128 53.050 0.041 0.000 0.856 87 N CB 1.310 39.863 38.487 0.111 0.000 1.096 87 N HN 0.399 nan 8.380 nan 0.000 0.489 88 R N -0.621 119.881 120.500 0.003 0.000 2.764 88 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 88 R C 0.628 176.881 176.300 -0.078 0.000 1.014 88 R CA -0.512 55.592 56.100 0.006 0.000 0.904 88 R CB 0.704 31.040 30.300 0.060 0.000 1.236 88 R HN -0.186 nan 8.270 nan 0.000 0.466 89 S N 0.537 116.171 115.700 -0.111 0.000 2.355 89 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 89 S C 1.366 175.791 174.600 -0.292 0.000 1.031 89 S CA 0.588 58.587 58.200 -0.334 0.000 0.993 89 S CB -0.441 62.570 63.200 -0.315 0.000 0.859 89 S HN 0.752 nan 8.310 nan 0.000 0.453 90 A N 2.465 125.200 122.820 -0.141 0.000 2.262 90 A HA 0.562 4.882 4.320 -0.000 0.000 0.273 90 A C 0.653 178.196 177.584 -0.068 0.000 1.202 90 A CA -0.430 51.553 52.037 -0.089 0.000 0.811 90 A CB 0.230 19.199 19.000 -0.051 0.000 1.159 90 A HN 0.487 nan 8.150 nan 0.000 0.505 91 R N -1.372 119.107 120.500 -0.034 0.000 2.892 91 R HA 0.634 4.973 4.340 -0.000 0.000 0.265 91 R C -1.010 175.281 176.300 -0.015 0.000 1.025 91 R CA -0.713 55.373 56.100 -0.022 0.000 0.982 91 R CB 1.359 31.673 30.300 0.023 0.000 1.185 91 R HN 0.639 nan 8.270 nan 0.000 0.484 92 I N 0.693 121.245 120.570 -0.030 0.000 2.664 92 I HA 0.423 4.593 4.170 -0.000 0.000 0.308 92 I C -0.062 175.982 176.117 -0.122 0.000 0.984 92 I CA -0.695 60.566 61.300 -0.064 0.000 1.213 92 I CB 1.772 39.711 38.000 -0.101 0.000 1.379 92 I HN 0.583 nan 8.210 nan 0.000 0.501 93 A N 6.176 128.916 122.820 -0.134 0.000 2.363 93 A HA 0.417 4.737 4.320 -0.000 0.000 0.296 93 A C -0.748 176.726 177.584 -0.182 0.000 1.237 93 A CA -0.451 51.514 52.037 -0.120 0.000 0.773 93 A CB 0.928 19.910 19.000 -0.029 0.000 1.153 93 A HN 0.646 nan 8.150 nan 0.000 0.473 94 L N 5.460 126.515 121.223 -0.279 0.000 2.312 94 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 94 L C -1.314 175.584 176.870 0.046 0.000 1.091 94 L CA -0.361 54.338 54.840 -0.234 0.000 0.846 94 L CB -0.002 41.863 42.059 -0.324 0.000 1.219 94 L HN 0.602 nan 8.230 nan 0.000 0.439 95 L N 3.280 124.575 121.223 0.122 0.000 2.309 95 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 95 L C -0.330 176.711 176.870 0.285 0.000 1.036 95 L CA -0.641 54.299 54.840 0.166 0.000 0.806 95 L CB 0.667 42.764 42.059 0.062 0.000 1.220 95 L HN 0.339 nan 8.230 nan 0.000 0.429 96 H N 2.268 121.380 119.070 0.070 0.000 2.652 96 H HA 0.429 4.984 4.556 -0.000 0.000 0.298 96 H C -0.913 174.478 175.328 0.104 0.000 1.076 96 H CA -0.072 56.045 56.048 0.115 0.000 1.360 96 H CB 0.304 30.102 29.762 0.059 0.000 1.421 96 H HN 0.461 nan 8.280 nan 0.000 0.464 97 Y N 2.074 122.415 120.300 0.068 0.000 2.309 97 Y HA -0.017 4.532 4.550 -0.001 0.000 0.327 97 Y C 1.762 177.693 175.900 0.052 0.000 1.172 97 Y CA -0.438 57.691 58.100 0.049 0.000 1.280 97 Y CB 0.874 39.344 38.460 0.016 0.000 1.234 97 Y HN 0.543 nan 8.280 nan 0.000 0.512 98 V N -1.016 118.981 119.914 0.138 0.000 2.688 98 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 98 V C 1.603 177.761 176.094 0.108 0.000 1.084 98 V CA 2.155 64.514 62.300 0.099 0.000 1.103 98 V CB -0.282 31.576 31.823 0.058 0.000 0.688 98 V HN 0.810 nan 8.190 nan 0.000 0.480 99 D N 1.249 121.737 120.400 0.148 0.000 2.351 99 D HA 0.049 4.688 4.640 -0.000 0.000 0.216 99 D C 1.836 178.177 176.300 0.067 0.000 0.968 99 D CA 1.397 55.460 54.000 0.104 0.000 0.899 99 D CB -0.215 40.654 40.800 0.116 0.000 0.907 99 D HN 0.819 nan 8.370 nan 0.000 0.514 100 G N 0.500 109.349 108.800 0.082 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 0.255 175.159 174.900 0.006 0.000 0.987 100 G CA 0.361 45.488 45.100 0.044 0.000 0.635 100 G HN 0.555 nan 8.290 nan 0.000 0.520 101 E N 0.725 120.928 120.200 0.004 0.000 2.283 101 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 101 E C -0.016 176.545 176.600 -0.064 0.000 1.031 101 E CA -0.766 55.590 56.400 -0.074 0.000 0.868 101 E CB 0.675 30.276 29.700 -0.164 0.000 1.094 101 E HN 0.273 nan 8.360 nan 0.000 0.401 102 K N 2.684 123.012 120.400 -0.120 0.000 2.316 102 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 102 K C -0.670 175.903 176.600 -0.046 0.000 0.934 102 K CA -0.961 55.272 56.287 -0.091 0.000 0.802 102 K CB 1.870 34.257 32.500 -0.188 0.000 1.171 102 K HN 0.439 nan 8.250 nan 0.000 0.426 103 R N 1.528 122.085 120.500 0.096 0.000 2.710 103 R HA 0.347 4.687 4.340 -0.000 0.000 0.270 103 R C -1.409 175.075 176.300 0.306 0.000 1.021 103 R CA -0.967 55.201 56.100 0.113 0.000 0.889 103 R CB 0.983 31.289 30.300 0.011 0.000 1.243 103 R HN 0.457 nan 8.270 nan 0.000 0.464 104 Y N 1.561 121.841 120.300 -0.032 0.000 2.420 104 Y HA 0.648 5.197 4.550 -0.001 0.000 0.334 104 Y C 0.575 176.483 175.900 0.014 0.000 1.094 104 Y CA -1.177 56.915 58.100 -0.014 0.000 1.126 104 Y CB 1.556 39.970 38.460 -0.076 0.000 1.217 104 Y HN 0.518 nan 8.280 nan 0.000 0.462 105 I N 1.322 121.990 120.570 0.162 0.000 2.841 105 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 105 I C -0.759 175.449 176.117 0.152 0.000 1.304 105 I CA -1.699 59.708 61.300 0.178 0.000 1.019 105 I CB 1.933 40.042 38.000 0.180 0.000 1.282 105 I HN 0.441 nan 8.210 nan 0.000 0.432 106 I N 2.252 122.947 120.570 0.208 0.000 2.948 106 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 106 I C 0.607 176.769 176.117 0.075 0.000 1.224 106 I CA 0.352 61.735 61.300 0.138 0.000 1.442 106 I CB -0.023 38.063 38.000 0.143 0.000 1.328 106 I HN 0.708 nan 8.210 nan 0.000 0.578 107 A N 7.655 130.482 122.820 0.012 0.000 2.415 107 A HA 0.548 4.868 4.320 -0.000 0.000 0.309 107 A C -2.010 175.541 177.584 -0.055 0.000 1.356 107 A CA -1.454 50.578 52.037 -0.007 0.000 0.998 107 A CB -0.943 18.049 19.000 -0.014 0.000 1.145 107 A HN 0.768 nan 8.150 nan 0.000 0.545 108 P HA -0.018 nan 4.420 nan 0.000 0.269 108 P C -0.537 176.731 177.300 -0.053 0.000 1.217 108 P CA -0.130 62.899 63.100 -0.119 0.000 0.783 108 P CB 0.721 32.477 31.700 0.093 0.000 0.898 109 D N 0.465 120.830 120.400 -0.057 0.000 2.345 109 D HA 0.205 4.845 4.640 -0.000 0.000 0.247 109 D C 1.157 177.461 176.300 0.007 0.000 1.108 109 D CA 0.690 54.679 54.000 -0.019 0.000 0.894 109 D CB 0.189 40.979 40.800 -0.018 0.000 1.203 109 D HN 0.697 nan 8.370 nan 0.000 0.430 110 G N 2.927 111.733 108.800 0.009 0.000 2.132 110 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.234 110 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.234 110 G C 0.087 174.997 174.900 0.016 0.000 0.989 110 G CA -0.040 45.069 45.100 0.014 0.000 0.676 110 G HN 0.478 nan 8.290 nan 0.000 0.522 111 L N 0.563 121.794 121.223 0.014 0.000 2.312 111 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 111 L C 0.120 176.994 176.870 0.007 0.000 1.070 111 L CA 0.028 54.877 54.840 0.014 0.000 0.805 111 L CB 1.296 43.365 42.059 0.017 0.000 1.174 111 L HN 0.251 nan 8.230 nan 0.000 0.434 112 Q N 2.264 122.067 119.800 0.004 0.000 2.359 112 Q HA 0.415 4.754 4.340 -0.000 0.000 0.275 112 Q C -1.034 174.962 176.000 -0.008 0.000 1.082 112 Q CA -0.828 54.974 55.803 -0.001 0.000 0.849 112 Q CB 2.572 31.310 28.738 -0.001 0.000 1.377 112 Q HN 0.402 nan 8.270 nan 0.000 0.452 113 V N 1.379 121.286 119.914 -0.012 0.000 2.415 113 V HA 0.413 4.533 4.120 -0.000 0.000 0.267 113 V C 1.116 177.194 176.094 -0.026 0.000 1.042 113 V CA 1.224 63.511 62.300 -0.022 0.000 1.000 113 V CB 0.152 31.960 31.823 -0.025 0.000 1.015 113 V HN 1.091 nan 8.190 nan 0.000 0.478 114 G N 3.530 112.312 108.800 -0.031 0.000 2.617 114 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.197 114 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.197 114 G C 0.223 175.107 174.900 -0.027 0.000 1.017 114 G CA -0.364 44.717 45.100 -0.033 0.000 0.713 114 G HN 0.566 nan 8.290 nan 0.000 0.481 115 Q N 0.633 120.421 119.800 -0.020 0.000 2.342 115 Q HA 0.207 4.547 4.340 -0.000 0.000 0.330 115 Q C 0.184 176.169 176.000 -0.025 0.000 1.117 115 Q CA 0.741 56.534 55.803 -0.016 0.000 1.010 115 Q CB 0.375 29.109 28.738 -0.007 0.000 1.204 115 Q HN 0.426 nan 8.270 nan 0.000 0.400 116 Q N 2.025 121.810 119.800 -0.024 0.000 2.322 116 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 116 Q C -1.444 174.536 176.000 -0.034 0.000 0.960 116 Q CA -0.192 55.591 55.803 -0.035 0.000 0.934 116 Q CB 1.410 30.132 28.738 -0.027 0.000 1.200 116 Q HN 0.444 nan 8.270 nan 0.000 0.435 117 V N 4.652 124.532 119.914 -0.056 0.000 2.914 117 V HA 0.940 5.059 4.120 -0.000 0.000 0.314 117 V C -1.596 174.453 176.094 -0.076 0.000 1.084 117 V CA -0.547 61.726 62.300 -0.045 0.000 0.963 117 V CB 2.253 34.058 31.823 -0.030 0.000 1.025 117 V HN 0.625 nan 8.190 nan 0.000 0.432 118 V N 4.452 124.350 119.914 -0.027 0.000 3.177 118 V HA 0.890 5.009 4.120 -0.000 0.000 0.287 118 V C -0.768 175.364 176.094 0.064 0.000 1.465 118 V CA 0.189 62.484 62.300 -0.008 0.000 1.020 118 V CB 2.019 33.837 31.823 -0.008 0.000 1.152 118 V HN 1.731 nan 8.190 nan 0.000 0.448 119 A N 2.953 125.848 122.820 0.125 0.000 2.337 119 A HA 1.088 5.407 4.320 -0.000 0.000 0.331 119 A C 0.174 177.893 177.584 0.225 0.000 1.137 119 A CA -0.035 52.123 52.037 0.203 0.000 0.807 119 A CB 1.677 20.853 19.000 0.294 0.000 1.250 119 A HN 2.617 nan 8.150 nan 0.000 0.468 120 G N 0.182 109.134 108.800 0.254 0.000 2.368 120 G HA2 0.393 4.352 3.960 -0.000 0.000 0.303 120 G HA3 0.393 4.352 3.960 -0.000 0.000 0.303 120 G C -2.893 172.055 174.900 0.079 0.000 1.590 120 G CA -0.306 44.921 45.100 0.210 0.000 0.938 120 G HN 0.304 nan 8.290 nan 0.000 0.675 121 P HA -0.028 nan 4.420 nan 0.000 0.222 121 P C 1.083 178.100 177.300 -0.473 0.000 1.142 121 P CA 1.860 64.826 63.100 -0.224 0.000 0.788 121 P CB 0.245 31.807 31.700 -0.230 0.000 0.767 122 D N -1.073 119.186 120.400 -0.234 0.000 2.338 122 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 122 D C 0.846 177.082 176.300 -0.107 0.000 0.967 122 D CA 0.110 53.988 54.000 -0.202 0.000 0.896 122 D CB -1.466 39.255 40.800 -0.132 0.000 1.028 122 D HN -0.008 nan 8.370 nan 0.000 0.493 123 A N 2.471 125.262 122.820 -0.047 0.000 2.641 123 A HA 0.115 4.435 4.320 -0.000 0.000 0.228 123 A C -1.897 175.677 177.584 -0.017 0.000 1.049 123 A CA -0.072 51.958 52.037 -0.012 0.000 0.779 123 A CB -0.777 18.238 19.000 0.025 0.000 0.947 123 A HN 0.288 nan 8.150 nan 0.000 0.498 124 P HA 0.213 nan 4.420 nan 0.000 0.275 124 P C -0.420 176.884 177.300 0.006 0.000 1.228 124 P CA -0.252 62.845 63.100 -0.004 0.000 0.786 124 P CB 0.475 32.173 31.700 -0.003 0.000 0.927 125 I N 1.474 122.049 120.570 0.008 0.000 2.882 125 I HA 0.082 4.252 4.170 -0.000 0.000 0.276 125 I C 1.552 177.679 176.117 0.017 0.000 1.096 125 I CA 0.637 61.946 61.300 0.015 0.000 1.872 125 I CB -1.468 36.541 38.000 0.016 0.000 1.383 125 I HN 0.341 nan 8.210 nan 0.000 0.758 126 Q N 0.610 120.421 119.800 0.017 0.000 2.179 126 Q HA 0.442 4.782 4.340 -0.000 0.000 0.174 126 Q C -0.335 175.683 176.000 0.029 0.000 1.044 126 Q CA -0.678 55.137 55.803 0.019 0.000 1.105 126 Q CB 1.230 29.976 28.738 0.014 0.000 1.213 126 Q HN 0.193 nan 8.270 nan 0.000 0.574 127 V N 1.400 121.333 119.914 0.033 0.000 2.339 127 V HA 0.401 4.521 4.120 -0.000 0.000 0.261 127 V C 0.730 176.860 176.094 0.060 0.000 1.058 127 V CA 0.921 63.251 62.300 0.049 0.000 0.897 127 V CB 0.014 31.863 31.823 0.043 0.000 1.052 127 V HN 1.048 nan 8.190 nan 0.000 0.480 128 G N 3.966 112.814 108.800 0.081 0.000 2.336 128 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.194 128 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.194 128 G C 0.273 175.218 174.900 0.075 0.000 0.999 128 G CA -0.452 44.706 45.100 0.095 0.000 0.669 128 G HN 0.520 nan 8.290 nan 0.000 0.482 129 N N 0.975 119.707 118.700 0.053 0.000 2.347 129 N HA 0.630 5.370 4.740 -0.000 0.000 0.253 129 N C 0.143 175.692 175.510 0.065 0.000 1.274 129 N CA 0.868 53.951 53.050 0.056 0.000 0.941 129 N CB 1.194 39.707 38.487 0.043 0.000 1.200 129 N HN 0.950 nan 8.380 nan 0.000 0.514 130 A N 0.162 123.046 122.820 0.106 0.000 2.455 130 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 130 A C -1.377 176.308 177.584 0.167 0.000 1.040 130 A CA -0.570 51.553 52.037 0.143 0.000 0.697 130 A CB 0.865 20.003 19.000 0.231 0.000 1.265 130 A HN 0.537 nan 8.150 nan 0.000 0.407 131 L N -1.056 120.165 121.223 -0.003 0.000 2.672 131 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 131 L C -3.195 173.400 176.870 -0.457 0.000 0.946 131 L CA -1.776 52.902 54.840 -0.270 0.000 0.889 131 L CB 0.481 42.514 42.059 -0.044 0.000 1.441 131 L HN 0.319 nan 8.230 nan 0.000 0.418 132 P HA 0.016 nan 4.420 nan 0.000 0.268 132 P C 0.926 178.069 177.300 -0.262 0.000 1.171 132 P CA 0.388 63.201 63.100 -0.480 0.000 0.761 132 P CB 0.461 31.963 31.700 -0.330 0.000 0.786 133 L N 2.014 123.102 121.223 -0.225 0.000 2.362 133 L HA -0.124 4.215 4.340 -0.000 0.000 0.219 133 L C 2.369 179.098 176.870 -0.235 0.000 1.134 133 L CA 1.248 55.986 54.840 -0.170 0.000 0.807 133 L CB -0.555 41.432 42.059 -0.120 0.000 0.927 133 L HN 0.423 nan 8.230 nan 0.000 0.447 134 R N 0.222 120.482 120.500 -0.401 0.000 2.080 134 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 134 R C 1.415 177.421 176.300 -0.490 0.000 1.137 134 R CA 1.428 57.191 56.100 -0.562 0.000 0.943 134 R CB -0.336 29.389 30.300 -0.958 0.000 0.846 134 R HN 0.186 nan 8.270 nan 0.000 0.431 135 F N 0.735 120.614 119.950 -0.118 0.000 2.697 135 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 135 F C 0.441 176.193 175.800 -0.081 0.000 1.203 135 F CA 0.008 57.952 58.000 -0.093 0.000 1.421 135 F CB -0.157 38.785 39.000 -0.096 0.000 1.033 135 F HN -0.083 nan 8.300 nan 0.000 0.512 136 I N 1.965 122.544 120.570 0.015 0.000 2.355 136 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 136 I C -2.195 173.922 176.117 -0.000 0.000 0.999 136 I CA -2.294 59.010 61.300 0.007 0.000 1.163 136 I CB 1.431 39.417 38.000 -0.024 0.000 1.316 136 I HN -0.219 nan 8.210 nan 0.000 0.454 137 P HA -0.119 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 0.075 63.181 63.100 0.008 0.000 0.762 137 P CB 0.269 31.977 31.700 0.013 0.000 0.753 138 V N 4.599 124.508 119.914 -0.008 0.000 2.441 138 V HA 0.232 4.352 4.120 -0.000 0.000 0.279 138 V C 1.301 177.393 176.094 -0.004 0.000 0.990 138 V CA 2.117 64.410 62.300 -0.011 0.000 1.116 138 V CB -0.955 30.860 31.823 -0.015 0.000 0.977 138 V HN 0.961 nan 8.190 nan 0.000 0.470 139 G N 3.809 112.608 108.800 -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 0.419 175.325 174.900 0.009 0.000 1.026 139 G CA 0.277 45.379 45.100 0.004 0.000 0.759 139 G HN 1.516 nan 8.290 nan 0.000 0.475 140 T N 0.324 114.884 114.554 0.010 0.000 2.855 140 T HA 0.535 4.885 4.350 -0.000 0.000 0.314 140 T C 0.836 175.548 174.700 0.020 0.000 1.077 140 T CA 0.322 62.431 62.100 0.016 0.000 1.095 140 T CB 1.556 70.433 68.868 0.015 0.000 0.987 140 T HN 1.689 nan 8.240 nan 0.000 0.546 141 V N 0.172 120.105 119.914 0.031 0.000 2.837 141 V HA 0.909 5.029 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 -0.761 61.565 62.300 0.043 0.000 1.004 141 V CB 1.054 32.909 31.823 0.053 0.000 1.045 141 V HN 1.098 nan 8.190 nan 0.000 0.465 142 V N 3.198 123.148 119.914 0.061 0.000 3.264 142 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 142 V C -1.068 175.074 176.094 0.080 0.000 1.429 142 V CA -0.063 62.261 62.300 0.040 0.000 1.053 142 V CB 2.250 34.056 31.823 -0.028 0.000 1.128 142 V HN 1.519 nan 8.190 nan 0.000 0.452 143 H N 2.282 121.369 119.070 0.029 0.000 3.471 143 H HA 0.741 5.297 4.556 -0.000 0.000 0.318 143 H C 0.693 176.033 175.328 0.019 0.000 1.676 143 H CA -0.255 55.806 56.048 0.020 0.000 1.293 143 H CB 1.231 31.004 29.762 0.018 0.000 1.738 143 H HN 2.039 nan 8.280 nan 0.000 0.690 144 A N 0.159 123.045 122.820 0.111 0.000 2.744 144 A HA -0.174 4.145 4.320 -0.000 0.000 0.300 144 A C 0.414 177.978 177.584 -0.034 0.000 1.512 144 A CA 0.923 52.961 52.037 0.001 0.000 0.851 144 A CB -2.614 16.396 19.000 0.017 0.000 0.987 144 A HN 0.436 nan 8.150 nan 0.000 0.507 145 V N 0.170 120.080 119.914 -0.008 0.000 2.763 145 V HA 0.177 4.297 4.120 -0.000 0.000 0.306 145 V C 0.865 176.988 176.094 0.048 0.000 1.059 145 V CA 0.723 63.038 62.300 0.024 0.000 1.138 145 V CB 1.228 33.070 31.823 0.032 0.000 0.940 145 V HN 0.666 nan 8.190 nan 0.000 0.489 146 E N 2.284 122.546 120.200 0.103 0.000 2.283 146 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 146 E C 0.358 177.034 176.600 0.126 0.000 1.031 146 E CA -0.741 55.743 56.400 0.140 0.000 0.868 146 E CB 1.497 31.339 29.700 0.235 0.000 1.094 146 E HN 0.545 nan 8.360 nan 0.000 0.401 147 L N 2.717 124.013 121.223 0.122 0.000 2.200 147 L HA 0.243 4.583 4.340 -0.000 0.000 0.200 147 L C 0.088 177.052 176.870 0.157 0.000 1.072 147 L CA 1.333 56.248 54.840 0.125 0.000 0.787 147 L CB 0.231 42.346 42.059 0.095 0.000 0.957 147 L HN 0.572 nan 8.230 nan 0.000 0.459 148 E N -0.051 120.230 120.200 0.135 0.000 2.359 148 E HA 0.344 4.693 4.350 -0.000 0.000 0.266 148 E C -2.509 174.145 176.600 0.090 0.000 0.920 148 E CA -2.495 53.975 56.400 0.117 0.000 0.788 148 E CB 1.415 31.160 29.700 0.075 0.000 1.279 148 E HN -0.062 nan 8.360 nan 0.000 0.438 149 P HA -0.064 nan 4.420 nan 0.000 0.266 149 P C -0.581 176.669 177.300 -0.084 0.000 1.215 149 P CA 0.278 63.367 63.100 -0.018 0.000 0.763 149 P CB 0.451 32.114 31.700 -0.062 0.000 0.806 150 K N 1.528 121.811 120.400 -0.195 0.000 3.446 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.312 150 K C 0.589 177.353 176.600 0.274 0.000 1.329 150 K CA 1.015 57.140 56.287 -0.270 0.000 0.935 150 K CB -2.022 30.285 32.500 -0.322 0.000 1.281 150 K HN 0.597 nan 8.250 nan 0.000 0.457 151 K N 0.696 121.249 120.400 0.255 0.000 2.374 151 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 151 K C 0.673 177.429 176.600 0.260 0.000 1.023 151 K CA 0.596 57.022 56.287 0.231 0.000 1.103 151 K CB 0.791 33.372 32.500 0.135 0.000 0.848 151 K HN 0.455 nan 8.250 nan 0.000 0.528 152 G N 1.208 110.224 108.800 0.360 0.000 2.788 152 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.686 152 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.686 152 G C -0.522 174.485 174.900 0.177 0.000 1.147 152 G CA -0.669 44.581 45.100 0.249 0.000 0.755 152 G HN 0.232 nan 8.290 nan 0.000 0.634 153 A N 1.105 123.988 122.820 0.106 0.000 2.498 153 A HA 0.671 4.991 4.320 -0.000 0.000 0.239 153 A C 1.185 178.676 177.584 -0.153 0.000 1.068 153 A CA 1.183 53.203 52.037 -0.028 0.000 0.766 153 A CB 0.377 19.303 19.000 -0.124 0.000 1.003 153 A HN 1.010 nan 8.150 nan 0.000 0.497 154 K N 0.686 121.027 120.400 -0.097 0.000 2.590 154 K HA 0.166 4.486 4.320 -0.000 0.000 0.218 154 K C -0.911 175.651 176.600 -0.063 0.000 1.536 154 K CA -0.204 56.028 56.287 -0.092 0.000 1.013 154 K CB 0.229 32.727 32.500 -0.004 0.000 1.265 154 K HN 0.513 nan 8.250 nan 0.000 0.603 155 L N 1.175 122.378 121.223 -0.034 0.000 2.344 155 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 155 L C 0.054 176.925 176.870 0.002 0.000 1.035 155 L CA -0.330 54.508 54.840 -0.003 0.000 0.807 155 L CB 1.099 43.172 42.059 0.024 0.000 1.237 155 L HN 0.223 nan 8.230 nan 0.000 0.442 156 A N 2.694 125.527 122.820 0.021 0.000 1.732 156 A HA -0.212 4.108 4.320 -0.000 0.000 0.232 156 A C 0.809 178.418 177.584 0.041 0.000 1.265 156 A CA 1.151 53.214 52.037 0.042 0.000 0.721 156 A CB -0.967 18.075 19.000 0.071 0.000 1.192 156 A HN 0.818 nan 8.150 nan 0.000 0.250 157 R N 0.379 120.886 120.500 0.011 0.000 2.538 157 R HA 0.443 4.783 4.340 -0.000 0.000 0.372 157 R C 0.517 176.822 176.300 0.009 0.000 0.950 157 R CA 0.319 56.418 56.100 -0.002 0.000 1.168 157 R CB 0.609 30.862 30.300 -0.078 0.000 1.542 157 R HN 1.166 nan 8.270 nan 0.000 0.536 158 A N 1.554 124.382 122.820 0.014 0.000 2.293 158 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 158 A C 0.321 177.904 177.584 -0.002 0.000 1.119 158 A CA -0.452 51.594 52.037 0.015 0.000 0.823 158 A CB 0.568 19.593 19.000 0.041 0.000 1.097 158 A HN 0.295 nan 8.150 nan 0.000 0.491 159 A N 0.513 123.317 122.820 -0.028 0.000 2.580 159 A HA 0.431 4.751 4.320 -0.000 0.000 0.244 159 A C 1.690 179.290 177.584 0.025 0.000 1.045 159 A CA 1.102 53.121 52.037 -0.030 0.000 0.761 159 A CB -1.015 17.928 19.000 -0.094 0.000 0.962 159 A HN 2.767 nan 8.150 nan 0.000 0.512 160 G N 1.881 110.686 108.800 0.007 0.000 2.304 160 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 160 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 160 G C 0.850 175.763 174.900 0.022 0.000 1.014 160 G CA 1.226 46.340 45.100 0.023 0.000 0.619 160 G HN 2.215 nan 8.290 nan 0.000 0.525 161 T N -0.847 113.721 114.554 0.023 0.000 2.748 161 T HA 0.618 4.968 4.350 -0.000 0.000 0.304 161 T C 0.241 174.965 174.700 0.040 0.000 1.041 161 T CA 1.138 63.258 62.100 0.033 0.000 1.033 161 T CB 1.630 70.520 68.868 0.037 0.000 0.995 161 T HN 2.302 nan 8.240 nan 0.000 0.536 162 S N -0.967 114.767 115.700 0.057 0.000 2.756 162 S HA 0.551 5.021 4.470 -0.000 0.000 0.295 162 S C -0.809 173.831 174.600 0.066 0.000 0.945 162 S CA -0.782 57.468 58.200 0.083 0.000 0.838 162 S CB 0.040 63.289 63.200 0.082 0.000 1.042 162 S HN 1.646 nan 8.310 nan 0.000 0.467 163 A N 1.810 124.670 122.820 0.068 0.000 2.281 163 A HA 0.895 5.215 4.320 -0.000 0.000 0.329 163 A C -0.080 177.528 177.584 0.041 0.000 1.122 163 A CA -0.722 51.343 52.037 0.048 0.000 0.850 163 A CB 1.586 20.612 19.000 0.043 0.000 1.207 163 A HN 0.995 nan 8.150 nan 0.000 0.495 164 Q N -0.593 119.225 119.800 0.030 0.000 2.712 164 Q HA 0.762 5.102 4.340 -0.000 0.000 0.267 164 Q C -1.619 174.390 176.000 0.016 0.000 1.062 164 Q CA -0.706 55.111 55.803 0.024 0.000 0.888 164 Q CB 1.519 30.270 28.738 0.021 0.000 1.374 164 Q HN 0.678 nan 8.270 nan 0.000 0.498 165 I N 2.365 122.940 120.570 0.009 0.000 2.439 165 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 165 I C -0.538 175.579 176.117 -0.001 0.000 1.021 165 I CA -0.458 60.843 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 0.617 nan 8.210 nan 0.000 0.439 166 Q N 3.802 123.601 119.800 -0.002 0.000 2.280 166 Q HA 0.388 4.728 4.340 -0.000 0.000 0.202 166 Q C 0.422 176.416 176.000 -0.010 0.000 0.903 166 Q CA 0.172 55.972 55.803 -0.004 0.000 0.948 166 Q CB 0.753 29.490 28.738 -0.003 0.000 1.058 166 Q HN 0.920 nan 8.270 nan 0.000 0.493 167 G N -0.489 108.302 108.800 -0.015 0.000 2.381 167 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.672 167 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.672 167 G C -1.289 173.593 174.900 -0.029 0.000 1.324 167 G CA -1.182 43.905 45.100 -0.021 0.000 0.975 167 G HN 0.101 nan 8.290 nan 0.000 0.593 168 R N -0.148 120.330 120.500 -0.036 0.000 2.797 168 R HA 0.888 5.228 4.340 -0.000 0.000 0.251 168 R C -0.038 176.239 176.300 -0.038 0.000 1.107 168 R CA -0.464 55.608 56.100 -0.047 0.000 1.084 168 R CB 1.413 31.673 30.300 -0.066 0.000 1.205 168 R HN 0.839 nan 8.270 nan 0.000 0.515 169 E N -0.129 120.048 120.200 -0.038 0.000 3.397 169 E HA 0.308 4.657 4.350 -0.000 0.000 0.380 169 E C -0.535 176.056 176.600 -0.015 0.000 0.989 169 E CA 0.296 56.679 56.400 -0.030 0.000 0.783 169 E CB 0.257 29.937 29.700 -0.033 0.000 1.334 169 E HN 0.774 nan 8.360 nan 0.000 0.457 170 G N 4.237 113.023 108.800 -0.024 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 0.329 175.193 174.900 -0.061 0.000 1.289 170 G CA 0.365 45.457 45.100 -0.014 0.000 0.920 170 G HN 0.636 nan 8.290 nan 0.000 0.571 171 D N -0.467 119.887 120.400 -0.078 0.000 2.310 171 D HA 0.169 4.809 4.640 -0.000 0.000 0.212 171 D C 1.018 177.049 176.300 -0.448 0.000 0.965 171 D CA 1.069 54.906 54.000 -0.272 0.000 0.879 171 D CB -0.027 40.630 40.800 -0.239 0.000 0.921 171 D HN 0.371 nan 8.370 nan 0.000 0.510 172 Y N -0.559 119.638 120.300 -0.171 0.000 2.392 172 Y HA 0.433 4.982 4.550 -0.000 0.000 0.323 172 Y C 0.262 176.071 175.900 -0.152 0.000 1.291 172 Y CA -0.887 57.118 58.100 -0.158 0.000 1.345 172 Y CB 1.202 39.573 38.460 -0.148 0.000 1.320 172 Y HN -0.342 nan 8.280 nan 0.000 0.518 173 V N 3.392 123.349 119.914 0.073 0.000 2.808 173 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 173 V C -0.819 175.288 176.094 0.023 0.000 1.099 173 V CA -0.890 61.411 62.300 0.001 0.000 0.920 173 V CB 1.373 33.165 31.823 -0.051 0.000 1.014 173 V HN 0.639 nan 8.190 nan 0.000 0.425 174 I N 6.315 126.884 120.570 -0.002 0.000 2.575 174 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 174 I C -0.465 175.656 176.117 0.006 0.000 1.085 174 I CA 0.105 61.404 61.300 -0.002 0.000 1.403 174 I CB 1.285 39.276 38.000 -0.015 0.000 1.409 174 I HN 0.463 nan 8.210 nan 0.000 0.557 175 L N 5.727 126.960 121.223 0.016 0.000 2.327 175 L HA 0.517 4.857 4.340 -0.000 0.000 0.258 175 L C -0.425 176.458 176.870 0.021 0.000 1.024 175 L CA -0.642 54.211 54.840 0.021 0.000 0.825 175 L CB 1.899 43.977 42.059 0.033 0.000 1.386 175 L HN 0.437 nan 8.230 nan 0.000 0.417 176 R N 1.768 122.281 120.500 0.022 0.000 2.312 176 R HA 0.631 4.970 4.340 -0.000 0.000 0.310 176 R C -1.466 174.850 176.300 0.028 0.000 1.064 176 R CA -0.313 55.800 56.100 0.022 0.000 0.983 176 R CB 0.192 30.504 30.300 0.019 0.000 1.139 176 R HN 0.552 nan 8.270 nan 0.000 0.536 177 L N 5.555 126.796 121.223 0.030 0.000 2.472 177 L HA 0.360 4.700 4.340 -0.000 0.000 0.260 177 L C -1.310 175.580 176.870 0.032 0.000 1.209 177 L CA -2.138 52.722 54.840 0.034 0.000 0.817 177 L CB 0.388 42.468 42.059 0.034 0.000 1.106 177 L HN 0.446 nan 8.230 nan 0.000 0.479 178 P HA -0.171 nan 4.420 nan 0.000 0.216 178 P C 1.569 178.888 177.300 0.031 0.000 1.157 178 P CA 1.386 64.506 63.100 0.035 0.000 0.880 178 P CB 0.184 31.907 31.700 0.037 0.000 0.791 179 S N -1.672 114.046 115.700 0.030 0.000 2.365 179 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 179 S C 1.857 176.471 174.600 0.024 0.000 1.037 179 S CA 2.010 60.227 58.200 0.027 0.000 1.060 179 S CB -1.139 62.076 63.200 0.026 0.000 0.974 179 S HN 0.438 nan 8.310 nan 0.000 0.427 180 G N -0.028 108.787 108.800 0.024 0.000 2.935 180 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.213 180 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.213 180 G C -0.221 174.691 174.900 0.019 0.000 0.984 180 G CA -0.335 44.777 45.100 0.021 0.000 0.790 180 G HN 0.414 nan 8.290 nan 0.000 0.538 181 E N -0.271 119.942 120.200 0.021 0.000 2.468 181 E HA 0.370 4.719 4.350 -0.000 0.000 0.263 181 E C -0.169 176.443 176.600 0.020 0.000 1.192 181 E CA 0.402 56.815 56.400 0.021 0.000 1.016 181 E CB 0.549 30.264 29.700 0.025 0.000 0.980 181 E HN 0.225 nan 8.360 nan 0.000 0.467 182 L N 2.135 123.368 121.223 0.018 0.000 2.490 182 L HA 0.299 4.639 4.340 -0.000 0.000 0.256 182 L C -0.338 176.540 176.870 0.014 0.000 1.089 182 L CA -0.419 54.429 54.840 0.014 0.000 0.916 182 L CB 0.631 42.693 42.059 0.005 0.000 1.188 182 L HN 0.425 nan 8.230 nan 0.000 0.476 183 R N 1.227 121.743 120.500 0.027 0.000 2.664 183 R HA 0.620 4.959 4.340 -0.000 0.000 0.286 183 R C -0.955 175.362 176.300 0.029 0.000 0.967 183 R CA -0.964 55.159 56.100 0.038 0.000 0.933 183 R CB 1.943 32.289 30.300 0.077 0.000 1.146 183 R HN 0.190 nan 8.270 nan 0.000 0.468 184 K N 1.909 122.290 120.400 -0.030 0.000 2.322 184 K HA 0.260 4.579 4.320 -0.000 0.000 0.283 184 K C -0.637 176.035 176.600 0.119 0.000 1.042 184 K CA -0.520 55.727 56.287 -0.066 0.000 0.958 184 K CB 1.532 33.786 32.500 -0.409 0.000 0.984 184 K HN 0.293 nan 8.250 nan 0.000 0.473 185 V N 2.476 122.550 119.914 0.267 0.000 2.604 185 V HA 0.094 4.214 4.120 -0.000 0.000 0.305 185 V C -0.169 176.183 176.094 0.430 0.000 1.043 185 V CA -1.032 61.485 62.300 0.362 0.000 0.888 185 V CB 1.370 33.303 31.823 0.185 0.000 0.995 185 V HN 0.757 nan 8.190 nan 0.000 0.429 186 H N 2.332 121.529 119.070 0.212 0.000 2.998 186 H HA 0.184 4.740 4.556 -0.000 0.000 0.353 186 H C 1.327 176.521 175.328 -0.223 0.000 1.099 186 H CA 1.370 57.188 56.048 -0.383 0.000 1.393 186 H CB 1.341 30.894 29.762 -0.348 0.000 1.343 186 H HN 0.739 nan 8.280 nan 0.000 0.609 187 G N 2.698 110.967 108.800 -0.885 0.000 2.421 187 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 187 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 187 G C 1.000 175.658 174.900 -0.403 0.000 1.171 187 G CA 0.396 45.151 45.100 -0.574 0.000 0.775 187 G HN 0.692 nan 8.290 nan 0.000 0.543 188 E N -0.012 119.967 120.200 -0.369 0.000 2.533 188 E HA -0.041 4.308 4.350 -0.000 0.000 0.203 188 E C 0.370 176.993 176.600 0.039 0.000 1.101 188 E CA 0.029 56.381 56.400 -0.080 0.000 0.894 188 E CB -0.636 29.116 29.700 0.086 0.000 0.843 188 E HN 0.246 nan 8.360 nan 0.000 0.552 189 C N 2.160 121.472 119.300 0.020 0.000 2.442 189 C HA 0.166 4.626 4.460 -0.000 0.000 0.362 189 C C 0.782 175.835 174.990 0.105 0.000 1.242 189 C CA -0.944 58.143 59.018 0.115 0.000 1.741 189 C CB -1.751 26.054 27.740 0.109 0.000 2.378 189 C HN 0.196 nan 8.230 nan 0.000 0.549 190 Y N 1.661 122.028 120.300 0.111 0.000 2.459 190 Y HA 0.393 4.943 4.550 -0.000 0.000 0.349 190 Y C 0.816 176.768 175.900 0.086 0.000 1.266 190 Y CA 1.121 59.304 58.100 0.137 0.000 1.483 190 Y CB 0.390 39.008 38.460 0.263 0.000 1.362 190 Y HN 0.832 nan 8.280 nan 0.000 0.628 191 A N 0.080 122.984 122.820 0.140 0.000 2.586 191 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 191 A C -1.327 176.238 177.584 -0.031 0.000 1.062 191 A CA -0.811 51.241 52.037 0.025 0.000 0.666 191 A CB 0.960 19.944 19.000 -0.027 0.000 1.281 191 A HN 0.487 nan 8.150 nan 0.000 0.421 192 T N 1.374 115.796 114.554 -0.220 0.000 2.912 192 T HA 0.426 4.775 4.350 -0.000 0.000 0.326 192 T C -0.134 174.359 174.700 -0.344 0.000 1.080 192 T CA -0.150 61.780 62.100 -0.283 0.000 1.000 192 T CB 0.840 69.478 68.868 -0.384 0.000 1.008 192 T HN 1.538 nan 8.240 nan 0.000 0.473 193 V N 4.414 124.268 119.914 -0.100 0.000 2.625 193 V HA 0.444 4.563 4.120 -0.000 0.000 0.305 193 V C 0.734 176.876 176.094 0.080 0.000 1.055 193 V CA 2.151 64.442 62.300 -0.014 0.000 1.209 193 V CB -0.489 31.343 31.823 0.015 0.000 0.877 193 V HN 1.197 nan 8.190 nan 0.000 0.489 194 G N 4.040 112.924 108.800 0.140 0.000 2.293 194 G HA2 0.545 4.505 3.960 -0.000 0.000 0.282 194 G HA3 0.545 4.505 3.960 -0.000 0.000 0.282 194 G C -0.702 174.367 174.900 0.280 0.000 1.299 194 G CA -0.316 44.908 45.100 0.207 0.000 1.018 194 G HN 2.047 nan 8.290 nan 0.000 0.478 195 A N -1.005 121.906 122.820 0.153 0.000 2.414 195 A HA 0.842 5.161 4.320 -0.000 0.000 0.306 195 A C 0.110 177.605 177.584 -0.149 0.000 1.054 195 A CA -0.093 51.974 52.037 0.050 0.000 0.724 195 A CB 1.689 20.710 19.000 0.036 0.000 1.267 195 A HN 1.966 nan 8.150 nan 0.000 0.418 196 V N 2.180 121.950 119.914 -0.241 0.000 2.814 196 V HA 0.264 4.383 4.120 -0.000 0.000 0.307 196 V C 1.644 177.653 176.094 -0.143 0.000 1.089 196 V CA 0.895 63.017 62.300 -0.297 0.000 1.212 196 V CB 0.246 31.963 31.823 -0.178 0.000 0.912 196 V HN 1.192 nan 8.190 nan 0.000 0.497 197 G N 2.695 111.418 108.800 -0.128 0.000 2.466 197 G HA2 0.071 4.030 3.960 -0.000 0.000 0.279 197 G HA3 0.071 4.030 3.960 -0.000 0.000 0.279 197 G C 0.412 175.298 174.900 -0.024 0.000 1.410 197 G CA 0.063 45.129 45.100 -0.056 0.000 1.065 197 G HN 1.147 nan 8.290 nan 0.000 0.547 198 N N -1.112 117.590 118.700 0.004 0.000 2.843 198 N HA -0.081 4.659 4.740 -0.000 0.000 0.303 198 N C 0.982 176.518 175.510 0.045 0.000 1.092 198 N CA 0.890 53.958 53.050 0.031 0.000 0.802 198 N CB -0.616 37.893 38.487 0.036 0.000 0.984 198 N HN 0.763 nan 8.380 nan 0.000 0.595 199 A N 2.129 124.978 122.820 0.047 0.000 2.238 199 A HA 0.036 4.355 4.320 -0.000 0.000 0.210 199 A C 1.470 179.105 177.584 0.084 0.000 1.179 199 A CA 0.541 52.615 52.037 0.062 0.000 0.827 199 A CB 0.186 19.209 19.000 0.039 0.000 0.856 199 A HN 0.623 nan 8.150 nan 0.000 0.488 200 D N -0.833 119.616 120.400 0.083 0.000 2.378 200 D HA -0.096 4.544 4.640 -0.000 0.000 0.227 200 D C 1.337 177.704 176.300 0.111 0.000 1.012 200 D CA 0.640 54.685 54.000 0.074 0.000 0.905 200 D CB -0.112 40.718 40.800 0.051 0.000 0.895 200 D HN 0.625 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 -0.187 4.369 4.556 -0.000 0.000 0.292 201 H C 1.699 177.051 175.328 0.040 0.000 1.082 201 H CA 2.356 58.431 56.048 0.045 0.000 1.229 201 H CB -0.055 29.736 29.762 0.050 0.000 1.353 201 H HN 0.120 nan 8.280 nan 0.000 0.488 202 K N -0.241 120.155 120.400 -0.006 0.000 2.640 202 K HA -0.101 4.218 4.320 -0.000 0.000 0.193 202 K C 0.339 176.899 176.600 -0.067 0.000 1.036 202 K CA 1.605 57.842 56.287 -0.084 0.000 0.962 202 K CB -0.078 32.420 32.500 -0.003 0.000 0.791 202 K HN 0.306 nan 8.250 nan 0.000 0.491 203 N N 0.290 118.962 118.700 -0.046 0.000 2.177 203 N HA 0.259 4.999 4.740 -0.000 0.000 0.218 203 N C -0.687 174.811 175.510 -0.021 0.000 1.182 203 N CA -0.288 52.749 53.050 -0.021 0.000 0.882 203 N CB 0.580 39.071 38.487 0.006 0.000 1.052 203 N HN 0.146 nan 8.380 nan 0.000 0.519 204 I N 0.908 121.447 120.570 -0.051 0.000 2.474 204 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 204 I C -0.189 175.910 176.117 -0.030 0.000 1.048 204 I CA -0.501 60.786 61.300 -0.022 0.000 1.383 204 I CB 1.125 39.115 38.000 -0.016 0.000 1.412 204 I HN -0.255 nan 8.210 nan 0.000 0.531 205 V N 7.480 127.394 119.914 -0.001 0.000 2.313 205 V HA 0.175 4.294 4.120 -0.000 0.000 0.278 205 V C 0.935 177.020 176.094 -0.014 0.000 1.017 205 V CA -0.368 61.927 62.300 -0.008 0.000 0.823 205 V CB 1.191 33.027 31.823 0.021 0.000 1.010 205 V HN 0.697 nan 8.190 nan 0.000 0.443 206 L N 4.219 125.422 121.223 -0.034 0.000 1.952 206 L HA -0.042 4.298 4.340 -0.000 0.000 0.231 206 L C 1.713 178.538 176.870 -0.075 0.000 1.088 206 L CA 2.408 57.218 54.840 -0.050 0.000 0.802 206 L CB -0.651 41.367 42.059 -0.068 0.000 0.903 206 L HN 0.919 nan 8.230 nan 0.000 0.439 207 G N -0.984 107.768 108.800 -0.079 0.000 2.659 207 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 207 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 207 G C -0.389 174.447 174.900 -0.107 0.000 1.191 207 G CA -0.042 45.018 45.100 -0.067 0.000 1.141 207 G HN 0.474 nan 8.290 nan 0.000 0.581 208 K N 0.806 121.124 120.400 -0.137 0.000 2.218 208 K HA 0.526 4.845 4.320 -0.000 0.000 0.250 208 K C 1.631 178.111 176.600 -0.199 0.000 1.024 208 K CA 0.765 56.958 56.287 -0.158 0.000 0.842 208 K CB 0.316 32.706 32.500 -0.183 0.000 1.041 208 K HN 1.375 nan 8.250 nan 0.000 0.522 209 A N 0.963 123.672 122.820 -0.185 0.000 1.929 209 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 209 A C 2.341 179.751 177.584 -0.290 0.000 1.176 209 A CA 1.514 53.439 52.037 -0.187 0.000 0.628 209 A CB -1.446 17.473 19.000 -0.135 0.000 0.816 209 A HN 0.945 nan 8.150 nan 0.000 0.444 210 G N 0.303 108.874 108.800 -0.381 0.000 2.703 210 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.222 210 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.222 210 G C 1.738 175.987 174.900 -1.085 0.000 1.183 210 G CA 1.509 46.199 45.100 -0.683 0.000 0.775 210 G HN 0.587 nan 8.290 nan 0.000 0.615 211 R N -0.064 119.812 120.500 -1.041 0.000 2.097 211 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 211 R C 3.069 179.199 176.300 -0.283 0.000 1.135 211 R CA 1.568 57.249 56.100 -0.698 0.000 0.934 211 R CB -0.770 29.345 30.300 -0.308 0.000 0.846 211 R HN 0.336 nan 8.270 nan 0.000 0.431 212 S N 0.043 115.618 115.700 -0.208 0.000 2.421 212 S HA -0.189 4.281 4.470 -0.000 0.000 0.239 212 S C 1.792 176.369 174.600 -0.039 0.000 1.054 212 S CA 1.370 59.519 58.200 -0.085 0.000 1.035 212 S CB -0.164 62.984 63.200 -0.087 0.000 0.840 212 S HN 0.243 nan 8.310 nan 0.000 0.475 213 R N -0.159 120.277 120.500 -0.107 0.000 2.066 213 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 213 R C 1.919 178.317 176.300 0.163 0.000 1.122 213 R CA 0.791 56.893 56.100 0.004 0.000 0.974 213 R CB -0.895 29.386 30.300 -0.031 0.000 0.871 213 R HN 0.495 nan 8.270 nan 0.000 0.435 214 W N 1.453 122.800 121.300 0.078 0.000 2.359 214 W HA -0.073 4.587 4.660 0.000 0.000 0.275 214 W C 1.742 178.330 176.519 0.116 0.000 1.217 214 W CA 0.489 57.898 57.345 0.107 0.000 1.196 214 W CB -0.769 28.750 29.460 0.098 0.000 1.129 214 W HN 0.051 nan 8.180 nan 0.000 0.566 215 L N -0.086 121.316 121.223 0.297 0.000 2.591 215 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 215 L C 1.745 178.720 176.870 0.174 0.000 1.133 215 L CA 0.842 55.815 54.840 0.220 0.000 0.880 215 L CB -0.874 41.288 42.059 0.172 0.000 1.033 215 L HN 0.194 nan 8.230 nan 0.000 0.450 216 G N 1.016 109.918 108.800 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 -0.390 44.792 45.100 0.137 0.000 0.676 216 G HN 0.374 nan 8.290 nan 0.000 0.522 217 R N 0.875 121.440 120.500 0.108 0.000 2.275 217 R HA 0.376 4.716 4.340 -0.000 0.000 0.326 217 R C 0.671 177.029 176.300 0.098 0.000 0.973 217 R CA -0.886 55.280 56.100 0.110 0.000 0.854 217 R CB 0.952 31.311 30.300 0.097 0.000 1.156 217 R HN 0.161 nan 8.270 nan 0.000 0.487 218 R N 2.759 123.340 120.500 0.136 0.000 2.774 218 R HA 0.150 4.489 4.340 -0.000 0.000 0.269 218 R C -1.935 174.419 176.300 0.091 0.000 1.068 218 R CA -1.468 54.711 56.100 0.131 0.000 1.180 218 R CB -0.078 30.339 30.300 0.195 0.000 1.077 218 R HN 0.416 nan 8.270 nan 0.000 0.513 219 P HA -0.018 nan 4.420 nan 0.000 0.269 219 P C -0.886 176.224 177.300 -0.317 0.000 1.209 219 P CA 0.311 63.364 63.100 -0.079 0.000 0.776 219 P CB 0.422 32.090 31.700 -0.053 0.000 0.876 220 H N 1.246 119.960 119.070 -0.592 0.000 2.581 220 H HA 0.377 4.932 4.556 -0.000 0.000 0.308 220 H C -0.620 174.275 175.328 -0.722 0.000 1.040 220 H CA -0.977 54.368 56.048 -1.171 0.000 1.231 220 H CB 0.940 30.300 29.762 -0.671 0.000 1.396 220 H HN 0.144 nan 8.280 nan 0.000 0.467 221 V N 7.554 127.132 119.914 -0.560 0.000 2.389 221 V HA 0.259 4.379 4.120 -0.000 0.000 0.264 221 V C 0.154 176.243 176.094 -0.008 0.000 1.049 221 V CA -0.452 61.764 62.300 -0.139 0.000 0.932 221 V CB -0.011 31.790 31.823 -0.038 0.000 1.011 221 V HN 0.887 nan 8.190 nan 0.000 0.475 222 R N 4.306 124.794 120.500 -0.020 0.000 2.767 222 R HA 0.027 4.366 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 0.638 56.709 56.100 -0.047 0.000 1.114 222 R CB 0.123 30.375 30.300 -0.080 0.000 0.976 222 R HN 0.884 nan 8.270 nan 0.000 0.437 223 G N 0.495 109.125 108.800 -0.283 0.000 2.411 223 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.213 223 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.213 223 G C 1.237 175.841 174.900 -0.494 0.000 1.166 223 G CA 0.500 45.143 45.100 -0.761 0.000 0.802 223 G HN 0.661 nan 8.290 nan 0.000 0.533 224 A N 0.672 123.347 122.820 -0.241 0.000 2.285 224 A HA 0.340 4.660 4.320 -0.000 0.000 0.214 224 A C 2.353 179.884 177.584 -0.088 0.000 1.188 224 A CA 1.896 53.877 52.037 -0.093 0.000 0.707 224 A CB -0.343 18.637 19.000 -0.033 0.000 0.771 224 A HN 0.681 nan 8.150 nan 0.000 0.488 225 A N -1.177 121.577 122.820 -0.110 0.000 2.115 225 A HA 0.454 4.774 4.320 -0.000 0.000 0.211 225 A C 1.282 178.831 177.584 -0.058 0.000 1.169 225 A CA 0.168 52.163 52.037 -0.070 0.000 0.787 225 A CB -0.147 18.816 19.000 -0.062 0.000 0.858 225 A HN 0.521 nan 8.150 nan 0.000 0.474 226 M N 0.180 119.735 119.600 -0.075 0.000 1.855 226 M HA 0.217 4.697 4.480 -0.000 0.000 0.221 226 M C -0.411 175.875 176.300 -0.023 0.000 1.275 226 M CA -0.196 55.080 55.300 -0.041 0.000 0.937 226 M CB -0.001 32.579 32.600 -0.034 0.000 1.279 226 M HN 0.213 nan 8.290 nan 0.000 0.490 227 N N 0.231 118.926 118.700 -0.008 0.000 2.404 227 N HA 0.341 5.080 4.740 -0.000 0.000 0.297 227 N C -2.120 173.396 175.510 0.010 0.000 1.163 227 N CA -1.449 51.600 53.050 -0.001 0.000 0.864 227 N CB 0.208 38.693 38.487 -0.004 0.000 1.247 227 N HN 0.310 nan 8.380 nan 0.000 0.510 228 P HA -0.218 nan 4.420 nan 0.000 0.218 228 P C 0.792 178.094 177.300 0.003 0.000 1.147 228 P CA 1.178 64.287 63.100 0.015 0.000 0.827 228 P CB 0.192 31.897 31.700 0.010 0.000 0.778 229 V N 0.599 120.511 119.914 -0.003 0.000 2.667 229 V HA -0.116 4.003 4.120 -0.000 0.000 0.252 229 V C 1.981 178.061 176.094 -0.024 0.000 1.065 229 V CA 1.944 64.237 62.300 -0.012 0.000 1.083 229 V CB -0.921 30.895 31.823 -0.011 0.000 0.692 229 V HN 0.123 nan 8.190 nan 0.000 0.468 230 D N -2.182 118.209 120.400 -0.015 0.000 2.392 230 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 230 D C 0.572 176.861 176.300 -0.019 0.000 1.046 230 D CA 0.449 54.432 54.000 -0.028 0.000 0.865 230 D CB 0.698 41.491 40.800 -0.012 0.000 0.969 230 D HN 0.440 nan 8.370 nan 0.000 0.509 231 H N -1.192 117.798 119.070 -0.134 0.000 3.003 231 H HA 0.154 4.710 4.556 -0.000 0.000 0.327 231 H C -2.281 172.971 175.328 -0.127 0.000 1.353 231 H CA -0.880 55.055 56.048 -0.189 0.000 1.142 231 H CB 2.098 31.740 29.762 -0.200 0.000 1.864 231 H HN -0.373 nan 8.280 nan 0.000 0.529 232 P HA 0.011 nan 4.420 nan 0.000 0.218 232 P C -0.156 177.327 177.300 0.305 0.000 1.152 232 P CA 1.108 64.287 63.100 0.132 0.000 0.826 232 P CB 0.110 31.836 31.700 0.044 0.000 0.790 233 H N -0.705 118.506 119.070 0.236 0.000 2.970 233 H HA 0.300 4.856 4.556 -0.000 0.000 0.226 233 H C 1.132 176.437 175.328 -0.038 0.000 1.909 233 H CA -0.487 55.573 56.048 0.021 0.000 1.388 233 H CB -0.452 29.254 29.762 -0.093 0.000 1.773 233 H HN 0.162 nan 8.280 nan 0.000 0.559 234 G N 0.584 109.446 108.800 0.104 0.000 3.324 234 G HA2 0.007 3.967 3.960 -0.000 0.000 0.251 234 G HA3 0.007 3.967 3.960 -0.000 0.000 0.251 234 G C 1.624 176.534 174.900 0.015 0.000 1.072 234 G CA 0.244 45.368 45.100 0.039 0.000 0.787 234 G HN 0.584 nan 8.290 nan 0.000 0.537 235 G N 1.490 110.298 108.800 0.013 0.000 2.505 235 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 235 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 235 G C 1.773 176.667 174.900 -0.009 0.000 1.145 235 G CA 1.013 46.112 45.100 -0.002 0.000 0.761 235 G HN 1.279 nan 8.290 nan 0.000 0.571 236 G N -0.075 108.717 108.800 -0.014 0.000 2.362 236 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.308 236 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.308 236 G C 0.749 175.637 174.900 -0.019 0.000 0.986 236 G CA 0.917 46.005 45.100 -0.020 0.000 0.739 236 G HN 0.501 nan 8.290 nan 0.000 0.517 237 E N 0.846 121.036 120.200 -0.016 0.000 2.614 237 E HA 0.339 4.689 4.350 -0.000 0.000 0.321 237 E C 1.338 177.928 176.600 -0.017 0.000 1.354 237 E CA 0.714 57.105 56.400 -0.015 0.000 1.469 237 E CB -1.019 28.674 29.700 -0.013 0.000 1.197 237 E HN 1.234 nan 8.360 nan 0.000 0.497 238 G N 3.451 112.240 108.800 -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 -0.096 174.791 174.900 -0.022 0.000 1.122 238 G CA 0.193 45.282 45.100 -0.019 0.000 0.963 238 G HN 0.559 nan 8.290 nan 0.000 0.500 239 R N -2.303 118.182 120.500 -0.026 0.000 1.299 239 R HA 0.049 4.389 4.340 -0.000 0.000 0.403 239 R C 0.227 176.508 176.300 -0.032 0.000 1.341 239 R CA 1.382 57.464 56.100 -0.030 0.000 1.321 239 R CB -0.947 29.335 30.300 -0.030 0.000 3.692 239 R HN 2.150 nan 8.270 nan 0.000 0.479 240 A N 4.604 127.401 122.820 -0.039 0.000 2.539 240 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 240 A C -2.220 175.328 177.584 -0.061 0.000 1.073 240 A CA -1.169 50.842 52.037 -0.043 0.000 0.700 240 A CB 1.284 20.261 19.000 -0.038 0.000 1.296 240 A HN 0.516 nan 8.150 nan 0.000 0.405 241 P HA 0.241 nan 4.420 nan 0.000 0.271 241 P C -0.825 176.394 177.300 -0.135 0.000 1.244 241 P CA -0.407 62.642 63.100 -0.086 0.000 0.793 241 P CB 0.320 31.979 31.700 -0.068 0.000 0.984 242 R N 0.532 120.911 120.500 -0.201 0.000 2.483 242 R HA 0.099 4.439 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 0.590 56.462 56.100 -0.380 0.000 1.041 242 R CB -1.739 28.294 30.300 -0.446 0.000 0.930 242 R HN 0.778 nan 8.270 nan 0.000 0.413 243 G N 2.156 110.845 108.800 -0.185 0.000 2.656 243 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.223 243 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.223 243 G C 0.177 175.034 174.900 -0.072 0.000 1.130 243 G CA 1.552 46.601 45.100 -0.086 0.000 0.758 243 G HN 0.656 nan 8.290 nan 0.000 0.608 244 R N -1.115 119.332 120.500 -0.089 0.000 8.615 244 R HA 0.010 4.350 4.340 -0.000 0.000 0.249 244 R C -3.209 173.089 176.300 -0.004 0.000 0.806 244 R CA 0.014 56.085 56.100 -0.048 0.000 2.102 244 R CB -1.175 29.109 30.300 -0.027 0.000 1.135 244 R HN 0.319 nan 8.270 nan 0.000 1.022 245 P HA 0.598 nan 4.420 nan 0.000 0.308 245 P C -2.757 174.580 177.300 0.063 0.000 1.416 245 P CA -1.755 61.353 63.100 0.013 0.000 1.059 245 P CB 1.740 33.459 31.700 0.030 0.000 1.289 246 P HA 0.026 nan 4.420 nan 0.000 0.255 246 P C -0.671 176.772 177.300 0.238 0.000 1.104 246 P CA 1.354 64.562 63.100 0.179 0.000 0.764 246 P CB -0.322 31.446 31.700 0.114 0.000 0.682 247 A N 2.888 125.937 122.820 0.382 0.000 2.530 247 A HA 0.791 5.111 4.320 -0.000 0.000 0.288 247 A C -0.346 177.063 177.584 -0.292 0.000 1.172 247 A CA -0.286 51.764 52.037 0.021 0.000 0.733 247 A CB 1.476 20.490 19.000 0.024 0.000 1.320 247 A HN 0.424 nan 8.150 nan 0.000 0.419 248 S N -0.112 115.238 115.700 -0.584 0.000 2.578 248 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 248 S C -2.261 171.733 174.600 -1.010 0.000 1.091 248 S CA -1.305 56.394 58.200 -0.836 0.000 1.032 248 S CB 1.471 63.846 63.200 -1.374 0.000 1.064 248 S HN 0.314 nan 8.310 nan 0.000 0.508 249 P HA -0.193 nan 4.420 nan 0.000 0.226 249 P C 0.801 177.460 177.300 -1.068 0.000 1.154 249 P CA 1.878 64.119 63.100 -1.432 0.000 0.901 249 P CB -0.059 30.680 31.700 -1.601 0.000 0.788 250 W N -2.530 118.506 121.300 -0.440 0.000 2.658 250 W HA 0.255 4.915 4.660 -0.000 0.000 0.263 250 W C 1.654 178.052 176.519 -0.202 0.000 1.274 250 W CA 1.313 58.522 57.345 -0.227 0.000 1.343 250 W CB -0.806 28.657 29.460 0.005 0.000 1.106 250 W HN 0.188 nan 8.180 nan 0.000 0.615 251 G N -1.330 107.343 108.800 -0.212 0.000 2.551 251 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.186 251 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.186 251 G C -0.001 174.908 174.900 0.014 0.000 1.002 251 G CA -0.312 44.742 45.100 -0.077 0.000 0.723 251 G HN 0.098 nan 8.290 nan 0.000 0.481 252 W N 1.920 123.276 121.300 0.095 0.000 2.237 252 W HA 0.745 5.404 4.660 -0.000 0.000 0.335 252 W C 0.174 176.742 176.519 0.080 0.000 1.230 252 W CA -0.948 56.446 57.345 0.081 0.000 1.253 252 W CB 0.029 29.539 29.460 0.083 0.000 1.129 252 W HN 0.138 nan 8.180 nan 0.000 0.590 253 Q N 0.864 120.867 119.800 0.338 0.000 2.373 253 Q HA 0.098 4.437 4.340 -0.000 0.000 0.255 253 Q C 0.527 176.728 176.000 0.335 0.000 0.980 253 Q CA 0.424 56.367 55.803 0.234 0.000 0.882 253 Q CB 1.127 29.971 28.738 0.176 0.000 1.249 253 Q HN 0.552 nan 8.270 nan 0.000 0.438 254 T N 0.604 115.296 114.554 0.230 0.000 3.288 254 T HA 0.129 4.479 4.350 -0.000 0.000 0.293 254 T C -0.404 174.404 174.700 0.180 0.000 1.008 254 T CA -0.246 62.013 62.100 0.265 0.000 0.929 254 T CB 0.204 69.197 68.868 0.209 0.000 1.152 254 T HN 0.208 nan 8.240 nan 0.000 0.517 255 K N 1.201 121.686 120.400 0.141 0.000 2.724 255 K HA 0.506 4.826 4.320 -0.000 0.000 0.198 255 K C 0.888 177.540 176.600 0.086 0.000 1.099 255 K CA 0.056 56.403 56.287 0.101 0.000 1.025 255 K CB 0.497 33.044 32.500 0.078 0.000 1.509 255 K HN 0.420 nan 8.250 nan 0.000 0.564 256 G N 0.532 109.387 108.800 0.091 0.000 2.201 256 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 256 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 256 G C -0.004 174.937 174.900 0.069 0.000 0.994 256 G CA -0.513 44.629 45.100 0.070 0.000 0.644 256 G HN 0.419 nan 8.290 nan 0.000 0.508 257 L N 1.666 122.945 121.223 0.093 0.000 2.418 257 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 257 L C 0.576 177.476 176.870 0.051 0.000 1.135 257 L CA -0.137 54.751 54.840 0.080 0.000 0.870 257 L CB 0.362 42.493 42.059 0.120 0.000 1.154 257 L HN 0.113 nan 8.230 nan 0.000 0.462 258 K N 2.675 123.090 120.400 0.024 0.000 2.249 258 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 258 K C -0.093 176.489 176.600 -0.031 0.000 1.033 258 K CA -0.080 56.207 56.287 -0.000 0.000 0.946 258 K CB 1.120 33.620 32.500 -0.000 0.000 1.005 258 K HN 0.478 nan 8.250 nan 0.000 0.469 259 T N 3.649 118.168 114.554 -0.059 0.000 3.133 259 T HA 0.268 4.618 4.350 -0.000 0.000 0.368 259 T C -1.251 173.392 174.700 -0.095 0.000 1.190 259 T CA -0.779 61.258 62.100 -0.105 0.000 1.282 259 T CB -0.027 68.725 68.868 -0.193 0.000 1.042 259 T HN 0.656 nan 8.240 nan 0.000 0.536 260 R N 4.127 124.584 120.500 -0.071 0.000 2.695 260 R HA 0.269 4.608 4.340 -0.000 0.000 0.288 260 R C -0.380 175.887 176.300 -0.055 0.000 1.344 260 R CA -0.725 55.338 56.100 -0.062 0.000 1.005 260 R CB 0.722 30.996 30.300 -0.044 0.000 1.233 260 R HN 0.683 nan 8.270 nan 0.000 0.442 261 K N 5.004 125.366 120.400 -0.062 0.000 2.365 261 K HA -0.130 4.190 4.320 -0.000 0.000 0.268 261 K C 0.204 176.778 176.600 -0.044 0.000 1.173 261 K CA 0.311 56.566 56.287 -0.053 0.000 1.204 261 K CB 0.526 32.993 32.500 -0.056 0.000 0.832 261 K HN 0.600 nan 8.250 nan 0.000 0.481 262 R N 2.899 123.377 120.500 -0.036 0.000 2.154 262 R HA -0.235 4.104 4.340 -0.000 0.000 0.236 262 R C 1.446 177.728 176.300 -0.030 0.000 1.121 262 R CA 2.565 58.648 56.100 -0.028 0.000 0.915 262 R CB -0.574 29.713 30.300 -0.022 0.000 0.856 262 R HN 0.783 nan 8.270 nan 0.000 0.431 263 R N 2.327 122.809 120.500 -0.029 0.000 2.808 263 R HA 0.044 4.383 4.340 -0.000 0.000 0.215 263 R C 0.060 176.336 176.300 -0.040 0.000 1.569 263 R CA 0.314 56.396 56.100 -0.030 0.000 1.396 263 R CB -0.353 29.931 30.300 -0.026 0.000 1.048 263 R HN 0.091 nan 8.270 nan 0.000 0.501 264 K N 2.185 122.556 120.400 -0.047 0.000 2.326 264 K HA 0.087 4.407 4.320 -0.000 0.000 0.275 264 K C -1.286 175.267 176.600 -0.080 0.000 1.018 264 K CA -1.783 54.466 56.287 -0.063 0.000 0.962 264 K CB 0.884 33.345 32.500 -0.064 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 0.833 177.993 177.300 -0.233 0.000 1.150 265 P CA 1.283 64.296 63.100 -0.144 0.000 0.837 265 P CB 0.218 31.827 31.700 -0.152 0.000 0.786 266 S N 0.226 115.777 115.700 -0.249 0.000 2.387 266 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 266 S C 2.205 176.712 174.600 -0.155 0.000 1.035 266 S CA 1.522 59.537 58.200 -0.310 0.000 1.014 266 S CB -1.242 61.849 63.200 -0.181 0.000 0.836 266 S HN 0.271 nan 8.310 nan 0.000 0.466 267 S N 1.636 117.287 115.700 -0.081 0.000 2.441 267 S HA -0.284 4.186 4.470 -0.000 0.000 0.249 267 S C 1.506 176.128 174.600 0.037 0.000 1.097 267 S CA 1.961 60.150 58.200 -0.019 0.000 1.080 267 S CB -0.340 62.846 63.200 -0.023 0.000 0.914 267 S HN 0.736 nan 8.310 nan 0.000 0.464 268 R N -1.269 119.280 120.500 0.081 0.000 2.568 268 R HA 0.272 4.612 4.340 -0.000 0.000 0.288 268 R C 0.227 176.740 176.300 0.355 0.000 1.077 268 R CA 0.176 56.374 56.100 0.165 0.000 1.102 268 R CB -0.274 30.111 30.300 0.141 0.000 1.278 268 R HN 0.327 nan 8.270 nan 0.000 0.560 269 F N 0.311 120.204 119.950 -0.096 0.000 2.767 269 F HA 0.339 4.866 4.527 -0.000 0.000 0.323 269 F C 0.302 176.048 175.800 -0.091 0.000 1.091 269 F CA -1.577 56.341 58.000 -0.137 0.000 1.192 269 F CB 0.473 39.380 39.000 -0.154 0.000 1.056 269 F HN 0.048 nan 8.300 nan 0.000 0.571 270 I N -1.125 119.517 120.570 0.120 0.000 2.947 270 I HA 0.688 4.858 4.170 -0.000 0.000 0.314 270 I C -0.877 175.255 176.117 0.025 0.000 1.028 270 I CA -1.655 59.680 61.300 0.058 0.000 1.077 270 I CB 1.385 39.414 38.000 0.048 0.000 1.274 270 I HN -0.083 nan 8.210 nan 0.000 0.485 271 I N 3.119 123.698 120.570 0.015 0.000 2.608 271 I HA 0.753 4.923 4.170 -0.000 0.000 0.280 271 I C -0.046 176.075 176.117 0.008 0.000 1.186 271 I CA 0.285 61.589 61.300 0.006 0.000 1.081 271 I CB 1.060 39.057 38.000 -0.004 0.000 1.272 271 I HN 1.271 nan 8.210 nan 0.000 0.460 272 A N 3.133 125.958 122.820 0.009 0.000 5.443 272 A HA 0.642 4.962 4.320 -0.000 0.000 0.404 272 A C -0.160 177.431 177.584 0.012 0.000 1.941 272 A CA 0.053 52.096 52.037 0.010 0.000 0.573 272 A CB -0.591 18.415 19.000 0.009 0.000 2.214 272 A HN 2.016 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