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 2wdl_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 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 3 V N 0.949 120.821 119.914 -0.070 0.000 3.124 3 V HA -0.098 4.022 4.120 -0.000 0.000 0.452 3 V C -0.315 175.731 176.094 -0.080 0.000 0.682 3 V CA 0.388 62.644 62.300 -0.074 0.000 1.988 3 V CB -1.332 30.471 31.823 -0.033 0.000 2.464 3 V HN 0.724 nan 8.190 nan 0.000 0.493 4 K N 3.207 123.536 120.400 -0.119 0.000 2.295 4 K HA 0.601 4.920 4.320 -0.000 0.000 0.270 4 K C -0.098 176.424 176.600 -0.129 0.000 1.011 4 K CA -0.284 55.892 56.287 -0.184 0.000 0.953 4 K CB 1.015 33.332 32.500 -0.304 0.000 0.956 4 K HN 0.605 nan 8.250 nan 0.000 0.477 5 K N 1.852 122.140 120.400 -0.186 0.000 2.318 5 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 5 K C -1.402 175.131 176.600 -0.112 0.000 0.942 5 K CA -0.665 55.618 56.287 -0.007 0.000 0.808 5 K CB 0.822 33.337 32.500 0.025 0.000 1.189 5 K HN 0.252 nan 8.250 nan 0.000 0.428 6 F N 1.524 121.498 119.950 0.039 0.000 2.522 6 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 6 F C 0.378 176.221 175.800 0.072 0.000 1.077 6 F CA -0.913 57.140 58.000 0.089 0.000 0.944 6 F CB 1.391 40.435 39.000 0.073 0.000 1.175 6 F HN 0.246 nan 8.300 nan 0.000 0.468 7 K N 2.896 123.502 120.400 0.343 0.000 2.276 7 K HA 0.164 4.484 4.320 -0.000 0.000 0.259 7 K C -2.100 174.599 176.600 0.166 0.000 1.001 7 K CA -1.377 55.051 56.287 0.235 0.000 0.927 7 K CB 0.300 32.947 32.500 0.245 0.000 0.969 7 K HN 0.280 nan 8.250 nan 0.000 0.490 8 P HA -0.023 nan 4.420 nan 0.000 0.225 8 P C -0.660 176.607 177.300 -0.056 0.000 1.768 8 P CA 0.066 63.100 63.100 -0.110 0.000 0.943 8 P CB -0.639 30.983 31.700 -0.131 0.000 1.936 9 Y N -0.844 119.450 120.300 -0.010 0.000 2.488 9 Y HA 0.410 4.960 4.550 0.000 0.000 0.319 9 Y C 0.405 176.291 175.900 -0.023 0.000 1.212 9 Y CA -0.599 57.496 58.100 -0.007 0.000 1.273 9 Y CB -0.587 37.884 38.460 0.018 0.000 1.074 9 Y HN 0.130 nan 8.280 nan 0.000 0.503 10 T N 0.200 114.616 114.554 -0.230 0.000 3.402 10 T HA 0.193 4.543 4.350 -0.000 0.000 0.413 10 T C -3.386 171.148 174.700 -0.277 0.000 1.695 10 T CA -1.272 60.702 62.100 -0.210 0.000 1.127 10 T CB 1.308 70.048 68.868 -0.214 0.000 1.562 10 T HN -0.033 nan 8.240 nan 0.000 0.470 11 P HA 0.154 nan 4.420 nan 0.000 0.271 11 P C 0.926 178.064 177.300 -0.270 0.000 1.238 11 P CA 1.494 64.437 63.100 -0.262 0.000 0.794 11 P CB 0.653 32.248 31.700 -0.174 0.000 0.959 12 S N -0.173 115.352 115.700 -0.291 0.000 1.891 12 S HA -0.333 4.137 4.470 -0.000 0.000 0.224 12 S C 1.629 176.082 174.600 -0.246 0.000 0.993 12 S CA 1.579 59.670 58.200 -0.181 0.000 1.595 12 S CB -2.220 60.899 63.200 -0.134 0.000 2.103 12 S HN 0.584 nan 8.310 nan 0.000 0.555 13 R N 2.835 123.131 120.500 -0.339 0.000 2.316 13 R HA 0.172 4.512 4.340 -0.000 0.000 0.202 13 R C 2.456 178.547 176.300 -0.349 0.000 1.029 13 R CA 1.424 57.255 56.100 -0.448 0.000 1.018 13 R CB -0.331 29.574 30.300 -0.658 0.000 0.888 13 R HN 0.886 nan 8.270 nan 0.000 0.471 14 R N -1.665 118.619 120.500 -0.359 0.000 2.080 14 R HA 0.012 4.352 4.340 -0.000 0.000 0.222 14 R C 1.417 177.633 176.300 -0.139 0.000 1.107 14 R CA 1.203 57.112 56.100 -0.319 0.000 0.980 14 R CB -0.551 29.404 30.300 -0.575 0.000 0.879 14 R HN 0.245 nan 8.270 nan 0.000 0.439 15 F N 0.898 120.805 119.950 -0.073 0.000 2.743 15 F HA 0.241 4.768 4.527 -0.000 0.000 0.297 15 F C 1.449 177.213 175.800 -0.060 0.000 1.131 15 F CA -0.661 57.305 58.000 -0.056 0.000 1.426 15 F CB 0.231 39.190 39.000 -0.069 0.000 1.116 15 F HN -0.027 nan 8.300 nan 0.000 0.583 16 M N 1.367 120.993 119.600 0.044 0.000 2.248 16 M HA 0.132 4.612 4.480 -0.000 0.000 0.337 16 M C -0.057 176.312 176.300 0.115 0.000 1.121 16 M CA 0.619 55.890 55.300 -0.049 0.000 1.155 16 M CB 0.657 33.063 32.600 -0.325 0.000 1.514 16 M HN 0.038 nan 8.290 nan 0.000 0.452 17 T N 1.326 115.961 114.554 0.134 0.000 2.982 17 T HA 0.689 5.039 4.350 -0.000 0.000 0.321 17 T C -0.916 173.899 174.700 0.192 0.000 1.229 17 T CA -1.022 61.225 62.100 0.244 0.000 1.044 17 T CB 1.290 70.230 68.868 0.119 0.000 1.184 17 T HN 0.432 nan 8.240 nan 0.000 0.477 18 V N 1.107 121.146 119.914 0.207 0.000 3.046 18 V HA 0.893 5.013 4.120 -0.000 0.000 0.316 18 V C 0.666 176.681 176.094 -0.132 0.000 1.104 18 V CA -1.071 61.270 62.300 0.069 0.000 1.006 18 V CB 1.948 33.851 31.823 0.134 0.000 1.058 18 V HN 1.365 nan 8.190 nan 0.000 0.440 19 A N 1.112 123.753 122.820 -0.298 0.000 2.371 19 A HA 0.360 4.680 4.320 -0.000 0.000 0.257 19 A C 0.103 177.250 177.584 -0.729 0.000 1.089 19 A CA -0.208 51.599 52.037 -0.384 0.000 0.794 19 A CB 0.147 19.043 19.000 -0.174 0.000 1.029 19 A HN 0.897 nan 8.150 nan 0.000 0.488 20 D N 1.639 121.819 120.400 -0.366 0.000 2.371 20 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 20 D C -0.541 175.644 176.300 -0.191 0.000 1.193 20 D CA 0.262 54.097 54.000 -0.275 0.000 0.881 20 D CB 0.183 40.919 40.800 -0.107 0.000 1.143 20 D HN 0.445 nan 8.370 nan 0.000 0.473 21 F N 2.151 122.114 119.950 0.023 0.000 2.713 21 F HA 0.006 4.532 4.527 -0.001 0.000 0.294 21 F C 2.212 178.019 175.800 0.011 0.000 1.152 21 F CA -0.625 57.389 58.000 0.022 0.000 1.385 21 F CB 0.386 39.386 39.000 0.000 0.000 0.981 21 F HN 0.349 nan 8.300 nan 0.000 0.514 22 S N -1.082 114.709 115.700 0.151 0.000 2.425 22 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 22 S C 1.768 176.415 174.600 0.079 0.000 1.024 22 S CA 0.426 58.680 58.200 0.091 0.000 0.951 22 S CB -0.115 63.113 63.200 0.047 0.000 0.796 22 S HN 0.259 nan 8.310 nan 0.000 0.498 23 E N 1.882 122.134 120.200 0.088 0.000 2.130 23 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 23 E C 2.001 178.637 176.600 0.060 0.000 0.998 23 E CA 1.064 57.502 56.400 0.064 0.000 0.806 23 E CB -0.504 29.237 29.700 0.069 0.000 0.738 23 E HN 0.613 nan 8.360 nan 0.000 0.459 24 I N 1.135 121.763 120.570 0.097 0.000 3.035 24 I HA -0.027 4.143 4.170 -0.000 0.000 0.271 24 I C 0.011 176.151 176.117 0.039 0.000 1.190 24 I CA 0.686 62.024 61.300 0.063 0.000 1.472 24 I CB -0.375 37.676 38.000 0.086 0.000 1.116 24 I HN -0.191 nan 8.210 nan 0.000 0.443 25 T N 6.230 120.821 114.554 0.062 0.000 2.474 25 T HA -0.074 4.276 4.350 -0.000 0.000 0.231 25 T C 0.031 174.742 174.700 0.018 0.000 1.125 25 T CA 0.784 62.908 62.100 0.040 0.000 1.828 25 T CB -0.981 67.917 68.868 0.051 0.000 1.108 25 T HN 0.475 nan 8.240 nan 0.000 0.479 26 K N 2.655 123.058 120.400 0.004 0.000 2.820 26 K HA -0.030 4.290 4.320 -0.000 0.000 0.346 26 K C -0.682 175.915 176.600 -0.004 0.000 1.337 26 K CA -0.093 56.195 56.287 0.001 0.000 1.114 26 K CB -0.271 32.231 32.500 0.003 0.000 1.366 26 K HN 0.415 nan 8.250 nan 0.000 0.441 27 T N 3.436 117.989 114.554 -0.001 0.000 1.726 27 T HA -0.119 4.231 4.350 -0.000 0.000 0.622 27 T C 0.450 175.142 174.700 -0.012 0.000 0.932 27 T CA 1.823 63.925 62.100 0.003 0.000 3.307 27 T CB -0.293 68.585 68.868 0.018 0.000 1.917 27 T HN 0.676 nan 8.240 nan 0.000 0.408 28 E N 3.623 123.809 120.200 -0.023 0.000 2.162 28 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 28 E C -1.675 174.911 176.600 -0.022 0.000 0.953 28 E CA 0.272 56.642 56.400 -0.048 0.000 0.849 28 E CB -0.217 29.435 29.700 -0.080 0.000 0.810 28 E HN 0.619 nan 8.360 nan 0.000 0.470 29 P HA 0.117 nan 4.420 nan 0.000 0.276 29 P C -0.493 176.834 177.300 0.045 0.000 1.264 29 P CA 0.026 63.136 63.100 0.017 0.000 0.769 29 P CB 0.956 32.666 31.700 0.016 0.000 0.840 30 E N 2.440 122.675 120.200 0.059 0.000 2.413 30 E HA 0.028 4.378 4.350 -0.000 0.000 0.263 30 E C 0.227 176.903 176.600 0.126 0.000 1.015 30 E CA 0.201 56.670 56.400 0.115 0.000 0.916 30 E CB 0.214 29.976 29.700 0.104 0.000 0.947 30 E HN 0.138 nan 8.360 nan 0.000 0.440 31 K N 1.658 122.171 120.400 0.189 0.000 2.419 31 K HA -0.027 4.293 4.320 -0.000 0.000 0.282 31 K C 0.973 177.593 176.600 0.033 0.000 1.056 31 K CA 0.530 56.865 56.287 0.081 0.000 1.035 31 K CB -0.010 32.494 32.500 0.005 0.000 0.921 31 K HN 0.418 nan 8.250 nan 0.000 0.472 32 S N 3.851 119.566 115.700 0.025 0.000 2.461 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.246 32 S C 0.644 175.243 174.600 -0.001 0.000 1.007 32 S CA 0.789 58.998 58.200 0.016 0.000 0.976 32 S CB -0.150 63.057 63.200 0.012 0.000 0.763 32 S HN 0.551 nan 8.310 nan 0.000 0.508 33 L N -0.055 121.152 121.223 -0.028 0.000 2.286 33 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 33 L C 1.044 177.854 176.870 -0.100 0.000 1.012 33 L CA -0.114 54.698 54.840 -0.047 0.000 0.818 33 L CB 1.518 43.547 42.059 -0.050 0.000 1.337 33 L HN 0.158 nan 8.230 nan 0.000 0.438 34 V N 0.455 120.305 119.914 -0.107 0.000 0.616 34 V HA -0.380 3.740 4.120 -0.000 0.000 0.092 34 V C 2.009 178.044 176.094 -0.097 0.000 1.625 34 V CA 1.899 64.088 62.300 -0.185 0.000 3.325 34 V CB -1.662 29.886 31.823 -0.458 0.000 0.601 34 V HN 1.037 nan 8.190 nan 0.000 0.614 35 K N 3.317 123.681 120.400 -0.060 0.000 2.031 35 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 35 K C -1.620 175.027 176.600 0.078 0.000 1.049 35 K CA 1.879 58.209 56.287 0.070 0.000 0.939 35 K CB -1.771 30.854 32.500 0.209 0.000 0.717 35 K HN 0.627 nan 8.250 nan 0.000 0.438 36 P HA -0.079 nan 4.420 nan 0.000 0.255 36 P C -0.600 176.759 177.300 0.099 0.000 1.151 36 P CA 0.963 64.105 63.100 0.070 0.000 0.767 36 P CB 0.058 31.782 31.700 0.040 0.000 0.736 37 L N 2.640 123.942 121.223 0.132 0.000 2.973 37 L HA 0.179 4.519 4.340 -0.000 0.000 0.254 37 L C 0.279 177.226 176.870 0.130 0.000 0.947 37 L CA -0.776 54.150 54.840 0.143 0.000 1.064 37 L CB 1.536 43.742 42.059 0.246 0.000 1.534 37 L HN 0.285 nan 8.230 nan 0.000 0.504 38 K N 4.677 125.122 120.400 0.075 0.000 2.440 38 K HA -0.049 4.271 4.320 -0.000 0.000 0.275 38 K C -0.384 176.247 176.600 0.051 0.000 1.082 38 K CA 0.433 56.756 56.287 0.060 0.000 1.135 38 K CB 0.475 32.996 32.500 0.034 0.000 0.864 38 K HN 0.453 nan 8.250 nan 0.000 0.479 39 K N 3.943 124.389 120.400 0.075 0.000 2.263 39 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 39 K C -1.035 175.585 176.600 0.033 0.000 1.033 39 K CA -0.499 55.817 56.287 0.048 0.000 0.884 39 K CB 1.113 33.694 32.500 0.135 0.000 1.107 39 K HN 0.499 nan 8.250 nan 0.000 0.460 40 T N 2.794 117.348 114.554 0.001 0.000 2.761 40 T HA 0.213 4.563 4.350 -0.000 0.000 0.296 40 T C 0.324 175.034 174.700 0.018 0.000 0.934 40 T CA -0.449 61.656 62.100 0.008 0.000 1.091 40 T CB 1.149 70.013 68.868 -0.005 0.000 0.896 40 T HN 0.719 nan 8.240 nan 0.000 0.515 41 G N 1.094 109.912 108.800 0.029 0.000 2.476 41 G HA2 0.640 4.599 3.960 -0.000 0.000 0.286 41 G HA3 0.640 4.599 3.960 -0.000 0.000 0.286 41 G C -0.042 174.874 174.900 0.027 0.000 1.177 41 G CA -0.597 44.525 45.100 0.037 0.000 0.870 41 G HN 1.020 nan 8.290 nan 0.000 0.528 42 G N 0.451 109.269 108.800 0.030 0.000 1.950 42 G HA2 0.363 4.323 3.960 -0.000 0.000 0.231 42 G HA3 0.363 4.323 3.960 -0.000 0.000 0.231 42 G C 0.191 175.105 174.900 0.024 0.000 1.685 42 G CA -0.460 44.653 45.100 0.023 0.000 0.922 42 G HN 0.855 nan 8.290 nan 0.000 0.717 43 R N 0.914 121.429 120.500 0.024 0.000 2.323 43 R HA 0.140 4.480 4.340 -0.000 0.000 0.198 43 R C 0.777 177.083 176.300 0.010 0.000 0.988 43 R CA 0.581 56.694 56.100 0.022 0.000 1.041 43 R CB -0.286 30.027 30.300 0.022 0.000 0.926 43 R HN 0.563 nan 8.270 nan 0.000 0.476 44 N N -0.189 118.515 118.700 0.007 0.000 2.629 44 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 44 N C -0.697 174.814 175.510 0.002 0.000 1.344 44 N CA -0.681 52.371 53.050 0.003 0.000 0.789 44 N CB 0.649 39.136 38.487 -0.001 0.000 1.508 44 N HN 0.031 nan 8.380 nan 0.000 0.516 45 N N 0.274 118.974 118.700 0.000 0.000 1.903 45 N HA 0.042 4.782 4.740 -0.000 0.000 0.238 45 N C -0.432 175.077 175.510 -0.001 0.000 1.090 45 N CA 0.582 53.631 53.050 -0.002 0.000 1.095 45 N CB -0.625 37.860 38.487 -0.004 0.000 1.462 45 N HN 0.550 nan 8.380 nan 0.000 0.536 46 Q N -0.122 119.677 119.800 -0.002 0.000 2.771 46 Q HA 0.599 4.939 4.340 -0.000 0.000 0.239 46 Q C 0.076 176.076 176.000 0.000 0.000 1.231 46 Q CA 0.070 55.873 55.803 -0.001 0.000 1.056 46 Q CB 0.653 29.390 28.738 -0.002 0.000 1.284 46 Q HN 0.838 nan 8.270 nan 0.000 0.558 47 G N 0.483 109.283 108.800 0.001 0.000 2.539 47 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.230 47 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.230 47 G C -0.538 174.362 174.900 0.001 0.000 1.758 47 G CA -0.958 44.143 45.100 0.001 0.000 1.433 47 G HN 0.336 nan 8.290 nan 0.000 0.494 48 R N 1.642 122.143 120.500 0.002 0.000 2.774 48 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 48 R C 0.981 177.281 176.300 0.001 0.000 1.068 48 R CA 0.021 56.123 56.100 0.002 0.000 1.180 48 R CB -0.079 30.227 30.300 0.009 0.000 1.077 48 R HN 1.081 nan 8.270 nan 0.000 0.513 49 I N -1.137 119.430 120.570 -0.004 0.000 2.519 49 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 49 I C 0.385 176.506 176.117 0.006 0.000 1.047 49 I CA -0.117 61.178 61.300 -0.009 0.000 1.381 49 I CB 1.460 39.439 38.000 -0.036 0.000 1.417 49 I HN 0.716 nan 8.210 nan 0.000 0.540 50 T N 2.036 116.594 114.554 0.007 0.000 3.275 50 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 50 T C -0.065 174.644 174.700 0.015 0.000 0.988 50 T CA -0.253 61.856 62.100 0.014 0.000 0.936 50 T CB -0.201 68.665 68.868 -0.003 0.000 1.159 50 T HN 0.448 nan 8.240 nan 0.000 0.519 51 V N 2.293 122.218 119.914 0.018 0.000 2.881 51 V HA 0.342 4.462 4.120 -0.000 0.000 0.254 51 V C -0.127 175.966 176.094 -0.001 0.000 0.880 51 V CA -1.292 61.029 62.300 0.034 0.000 0.926 51 V CB 0.615 32.459 31.823 0.036 0.000 1.033 51 V HN 0.393 nan 8.190 nan 0.000 0.501 52 R N 2.148 122.610 120.500 -0.064 0.000 2.862 52 R HA 0.207 4.547 4.340 -0.000 0.000 0.267 52 R C 0.503 176.650 176.300 -0.255 0.000 0.995 52 R CA 0.141 56.013 56.100 -0.380 0.000 1.140 52 R CB -0.162 29.637 30.300 -0.834 0.000 1.031 52 R HN 0.501 nan 8.270 nan 0.000 0.459 53 F N -2.860 117.077 119.950 -0.022 0.000 3.069 53 F HA -0.281 4.246 4.527 -0.000 0.000 0.285 53 F C 0.054 175.864 175.800 0.017 0.000 0.827 53 F CA 0.724 58.715 58.000 -0.015 0.000 1.108 53 F CB -1.364 37.593 39.000 -0.072 0.000 1.252 53 F HN 0.419 nan 8.300 nan 0.000 0.483 54 R N 0.609 121.177 120.500 0.114 0.000 2.668 54 R HA 0.901 5.241 4.340 -0.000 0.000 0.279 54 R C 0.621 176.970 176.300 0.083 0.000 0.976 54 R CA -0.247 55.916 56.100 0.105 0.000 0.978 54 R CB 1.572 31.919 30.300 0.080 0.000 1.133 54 R HN 0.395 nan 8.270 nan 0.000 0.484 55 G N -0.973 107.881 108.800 0.090 0.000 2.359 55 G HA2 0.368 4.327 3.960 -0.000 0.000 0.314 55 G HA3 0.368 4.327 3.960 -0.000 0.000 0.314 55 G C -0.134 174.821 174.900 0.092 0.000 1.364 55 G CA 0.278 45.424 45.100 0.077 0.000 0.978 55 G HN 0.826 nan 8.290 nan 0.000 0.615 56 G N -0.816 108.033 108.800 0.081 0.000 2.633 56 G HA2 0.446 4.406 3.960 -0.000 0.000 0.263 56 G HA3 0.446 4.406 3.960 -0.000 0.000 0.263 56 G C 1.540 176.509 174.900 0.116 0.000 1.310 56 G CA 1.609 46.764 45.100 0.092 0.000 0.914 56 G HN 3.177 nan 8.290 nan 0.000 0.569 57 G N -2.105 106.785 108.800 0.149 0.000 3.409 57 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 57 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 57 G C -0.045 174.966 174.900 0.185 0.000 1.017 57 G CA 0.744 45.962 45.100 0.197 0.000 0.854 57 G HN 2.383 nan 8.290 nan 0.000 0.508 58 H N 0.955 120.090 119.070 0.108 0.000 3.185 58 H HA 0.053 4.609 4.556 -0.000 0.000 0.292 58 H C 1.211 176.575 175.328 0.060 0.000 0.923 58 H CA 1.339 57.419 56.048 0.052 0.000 1.364 58 H CB 0.585 30.370 29.762 0.037 0.000 1.243 58 H HN 0.856 nan 8.280 nan 0.000 0.570 59 K N 4.135 124.436 120.400 -0.165 0.000 2.491 59 K HA -0.038 4.282 4.320 -0.000 0.000 0.279 59 K C -0.379 176.370 176.600 0.247 0.000 1.026 59 K CA 0.290 56.584 56.287 0.011 0.000 1.070 59 K CB 0.351 32.788 32.500 -0.105 0.000 0.887 59 K HN 0.650 nan 8.250 nan 0.000 0.481 60 R N 5.156 125.766 120.500 0.184 0.000 2.480 60 R HA 0.323 4.663 4.340 -0.000 0.000 0.306 60 R C -1.261 175.131 176.300 0.153 0.000 0.958 60 R CA -0.896 55.319 56.100 0.192 0.000 0.861 60 R CB 0.725 31.133 30.300 0.180 0.000 1.171 60 R HN 0.505 nan 8.270 nan 0.000 0.445 61 L N 4.947 126.254 121.223 0.141 0.000 2.334 61 L HA 0.307 4.646 4.340 -0.000 0.000 0.277 61 L C -0.827 176.134 176.870 0.152 0.000 1.075 61 L CA -0.310 54.609 54.840 0.133 0.000 0.804 61 L CB 0.887 43.007 42.059 0.102 0.000 1.174 61 L HN 0.662 nan 8.230 nan 0.000 0.438 62 Y N 4.394 124.725 120.300 0.052 0.000 2.335 62 Y HA 0.477 5.027 4.550 -0.000 0.000 0.323 62 Y C -0.214 175.721 175.900 0.058 0.000 1.224 62 Y CA -0.428 57.700 58.100 0.046 0.000 1.241 62 Y CB 0.855 39.340 38.460 0.041 0.000 1.235 62 Y HN 0.582 nan 8.280 nan 0.000 0.492 63 R N 6.535 126.469 120.500 -0.943 0.000 2.476 63 R HA 0.382 4.721 4.340 -0.000 0.000 0.305 63 R C -1.093 174.746 176.300 -0.770 0.000 0.965 63 R CA -0.801 54.981 56.100 -0.530 0.000 0.867 63 R CB 1.409 31.540 30.300 -0.282 0.000 1.176 63 R HN 0.756 nan 8.270 nan 0.000 0.447 64 I N 3.186 123.650 120.570 -0.177 0.000 2.416 64 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 64 I C 0.034 176.115 176.117 -0.059 0.000 1.051 64 I CA -0.579 60.733 61.300 0.021 0.000 1.375 64 I CB 0.608 38.691 38.000 0.138 0.000 1.407 64 I HN 0.484 nan 8.210 nan 0.000 0.516 65 I N 3.706 124.171 120.570 -0.175 0.000 2.982 65 I HA 0.571 4.741 4.170 -0.000 0.000 0.312 65 I C -1.009 174.855 176.117 -0.422 0.000 1.041 65 I CA -0.847 60.277 61.300 -0.293 0.000 1.053 65 I CB 1.459 39.161 38.000 -0.497 0.000 1.248 65 I HN 0.664 nan 8.210 nan 0.000 0.471 66 D N 2.377 122.566 120.400 -0.352 0.000 2.359 66 D HA 0.351 4.991 4.640 -0.000 0.000 0.230 66 D C -0.569 175.582 176.300 -0.249 0.000 1.118 66 D CA -0.151 53.686 54.000 -0.271 0.000 0.844 66 D CB -0.053 40.662 40.800 -0.141 0.000 1.059 66 D HN 0.446 nan 8.370 nan 0.000 0.493 67 F N 3.072 122.968 119.950 -0.090 0.000 2.668 67 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 67 F C 0.560 176.257 175.800 -0.172 0.000 1.124 67 F CA -0.492 57.464 58.000 -0.074 0.000 1.353 67 F CB 0.338 39.325 39.000 -0.022 0.000 0.992 67 F HN 0.272 nan 8.300 nan 0.000 0.524 68 K N -0.480 119.793 120.400 -0.212 0.000 2.987 68 K HA 0.223 4.543 4.320 -0.000 0.000 0.224 68 K C 0.198 176.354 176.600 -0.740 0.000 1.209 68 K CA -0.550 55.307 56.287 -0.717 0.000 0.971 68 K CB 0.200 31.767 32.500 -1.555 0.000 1.252 68 K HN -0.012 nan 8.250 nan 0.000 0.580 69 R N 0.984 121.302 120.500 -0.303 0.000 2.341 69 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 69 R C 0.649 176.805 176.300 -0.239 0.000 1.082 69 R CA 1.397 57.385 56.100 -0.187 0.000 1.017 69 R CB -0.055 30.267 30.300 0.036 0.000 0.860 69 R HN 0.779 nan 8.270 nan 0.000 0.473 70 W N 0.441 121.529 121.300 -0.355 0.000 2.848 70 W HA -0.014 4.646 4.660 0.000 0.000 0.241 70 W C 0.577 176.967 176.519 -0.215 0.000 1.289 70 W CA -0.215 56.858 57.345 -0.454 0.000 1.396 70 W CB -0.212 28.801 29.460 -0.746 0.000 1.138 70 W HN -0.069 nan 8.180 nan 0.000 0.677 71 D N 1.670 121.807 120.400 -0.439 0.000 2.088 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 71 D C 0.606 176.833 176.300 -0.123 0.000 0.992 71 D CA 1.583 55.426 54.000 -0.261 0.000 0.831 71 D CB -0.335 40.265 40.800 -0.334 0.000 0.973 71 D HN 0.295 nan 8.370 nan 0.000 0.447 72 K N 1.590 121.876 120.400 -0.190 0.000 2.535 72 K HA 0.256 4.576 4.320 -0.000 0.000 0.242 72 K C -0.595 175.988 176.600 -0.027 0.000 1.210 72 K CA -0.247 55.929 56.287 -0.184 0.000 1.178 72 K CB 1.195 33.395 32.500 -0.501 0.000 1.778 72 K HN -0.080 nan 8.250 nan 0.000 0.372 73 V N 0.652 120.593 119.914 0.044 0.000 2.572 73 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 73 V C 1.542 177.699 176.094 0.104 0.000 1.039 73 V CA 0.451 62.824 62.300 0.120 0.000 1.055 73 V CB 0.451 32.368 31.823 0.156 0.000 0.969 73 V HN 0.992 nan 8.190 nan 0.000 0.482 74 G N 4.148 113.027 108.800 0.132 0.000 2.320 74 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 74 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 74 G C 0.163 175.129 174.900 0.111 0.000 1.033 74 G CA 0.173 45.339 45.100 0.110 0.000 0.620 74 G HN 0.680 nan 8.290 nan 0.000 0.517 75 I N 4.415 125.051 120.570 0.110 0.000 2.436 75 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 75 I C -1.440 174.851 176.117 0.289 0.000 1.083 75 I CA -1.770 59.618 61.300 0.147 0.000 1.372 75 I CB 1.021 39.058 38.000 0.062 0.000 1.408 75 I HN 0.058 nan 8.210 nan 0.000 0.516 76 P HA 0.481 nan 4.420 nan 0.000 0.282 76 P C -1.174 176.198 177.300 0.120 0.000 1.259 76 P CA -0.427 62.772 63.100 0.165 0.000 0.826 76 P CB 2.089 33.845 31.700 0.094 0.000 1.064 77 A N 1.113 123.874 122.820 -0.100 0.000 2.539 77 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 77 A C -0.861 176.617 177.584 -0.177 0.000 1.073 77 A CA -0.795 51.072 52.037 -0.283 0.000 0.700 77 A CB 1.525 19.939 19.000 -0.977 0.000 1.296 77 A HN 0.524 nan 8.150 nan 0.000 0.405 78 K N 1.607 121.928 120.400 -0.130 0.000 2.185 78 K HA 0.513 4.833 4.320 -0.000 0.000 0.269 78 K C -0.995 175.508 176.600 -0.161 0.000 0.987 78 K CA -0.436 55.795 56.287 -0.094 0.000 0.865 78 K CB 1.216 33.699 32.500 -0.029 0.000 1.090 78 K HN 0.435 nan 8.250 nan 0.000 0.450 79 V N 5.371 125.203 119.914 -0.137 0.000 2.377 79 V HA -0.032 4.087 4.120 -0.000 0.000 0.254 79 V C 1.425 177.413 176.094 -0.177 0.000 1.060 79 V CA 0.416 62.625 62.300 -0.152 0.000 1.068 79 V CB -0.160 31.608 31.823 -0.092 0.000 1.113 79 V HN 0.985 nan 8.190 nan 0.000 0.484 80 A N 4.418 127.043 122.820 -0.326 0.000 1.908 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.218 80 A C 1.163 178.646 177.584 -0.169 0.000 1.181 80 A CA 1.607 53.415 52.037 -0.382 0.000 0.627 80 A CB -0.009 18.385 19.000 -1.009 0.000 0.818 80 A HN 1.394 nan 8.150 nan 0.000 0.445 81 A N -2.169 120.574 122.820 -0.128 0.000 2.583 81 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 81 A C -1.230 176.326 177.584 -0.046 0.000 1.045 81 A CA -0.546 51.456 52.037 -0.058 0.000 0.672 81 A CB 0.252 19.236 19.000 -0.026 0.000 1.283 81 A HN 0.294 nan 8.150 nan 0.000 0.419 82 I N 2.461 123.006 120.570 -0.041 0.000 2.371 82 I HA 0.294 4.464 4.170 -0.000 0.000 0.282 82 I C 0.306 176.387 176.117 -0.058 0.000 1.031 82 I CA -0.132 61.136 61.300 -0.054 0.000 1.180 82 I CB 1.091 39.070 38.000 -0.036 0.000 1.336 82 I HN 0.831 nan 8.210 nan 0.000 0.467 83 E N 5.661 125.793 120.200 -0.113 0.000 2.259 83 E HA 0.298 4.648 4.350 -0.000 0.000 0.257 83 E C -1.158 175.379 176.600 -0.105 0.000 0.998 83 E CA -0.857 55.482 56.400 -0.101 0.000 0.866 83 E CB 1.537 31.166 29.700 -0.119 0.000 1.220 83 E HN 0.421 nan 8.360 nan 0.000 0.415 84 Y N 1.203 121.384 120.300 -0.198 0.000 2.336 84 Y HA 0.164 4.714 4.550 0.000 0.000 0.335 84 Y C -0.723 175.052 175.900 -0.209 0.000 1.046 84 Y CA -0.352 57.630 58.100 -0.197 0.000 1.198 84 Y CB 1.011 39.319 38.460 -0.253 0.000 1.182 84 Y HN 0.448 nan 8.280 nan 0.000 0.502 85 D N 8.934 128.908 120.400 -0.710 0.000 2.303 85 D HA 0.232 4.872 4.640 -0.000 0.000 0.236 85 D C -2.010 173.812 176.300 -0.797 0.000 1.068 85 D CA -2.515 51.134 54.000 -0.585 0.000 0.830 85 D CB 2.195 42.733 40.800 -0.437 0.000 1.109 85 D HN 0.388 nan 8.370 nan 0.000 0.496 86 P HA -0.059 nan 4.420 nan 0.000 0.222 86 P C 0.322 177.557 177.300 -0.107 0.000 1.153 86 P CA 0.521 63.492 63.100 -0.214 0.000 0.798 86 P CB 0.346 32.104 31.700 0.095 0.000 0.796 87 N N 1.204 119.846 118.700 -0.096 0.000 2.413 87 N HA 0.015 4.755 4.740 -0.000 0.000 0.207 87 N C 0.664 176.167 175.510 -0.013 0.000 1.206 87 N CA 0.183 53.236 53.050 0.006 0.000 0.832 87 N CB -0.069 38.478 38.487 0.101 0.000 1.037 87 N HN 0.450 nan 8.380 nan 0.000 0.467 88 R N -2.202 118.240 120.500 -0.097 0.000 2.728 88 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 88 R C 0.231 176.434 176.300 -0.161 0.000 1.032 88 R CA -0.636 55.412 56.100 -0.086 0.000 0.866 88 R CB 0.102 30.364 30.300 -0.063 0.000 1.263 88 R HN -0.095 nan 8.270 nan 0.000 0.475 89 S N -0.092 115.502 115.700 -0.177 0.000 2.428 89 S HA 0.052 4.522 4.470 -0.000 0.000 0.230 89 S C 1.098 175.485 174.600 -0.355 0.000 1.014 89 S CA 0.477 58.442 58.200 -0.393 0.000 0.957 89 S CB -0.126 62.798 63.200 -0.459 0.000 0.784 89 S HN 0.730 nan 8.310 nan 0.000 0.499 90 A N 1.927 124.619 122.820 -0.213 0.000 2.257 90 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 90 A C 0.252 177.731 177.584 -0.175 0.000 1.201 90 A CA -0.816 51.124 52.037 -0.160 0.000 0.863 90 A CB 0.545 19.485 19.000 -0.101 0.000 1.256 90 A HN 0.315 nan 8.150 nan 0.000 0.506 91 R N 0.367 120.786 120.500 -0.135 0.000 2.562 91 R HA 0.390 4.730 4.340 -0.000 0.000 0.298 91 R C -0.367 175.837 176.300 -0.161 0.000 0.961 91 R CA -0.562 55.450 56.100 -0.147 0.000 0.881 91 R CB 1.361 31.623 30.300 -0.064 0.000 1.159 91 R HN 0.762 nan 8.270 nan 0.000 0.450 92 I N -0.966 119.460 120.570 -0.240 0.000 2.783 92 I HA 0.746 4.916 4.170 -0.000 0.000 0.312 92 I C -0.529 175.451 176.117 -0.228 0.000 0.988 92 I CA -0.831 60.317 61.300 -0.253 0.000 1.182 92 I CB 1.546 39.291 38.000 -0.425 0.000 1.368 92 I HN 0.526 nan 8.210 nan 0.000 0.511 93 A N 5.630 128.368 122.820 -0.136 0.000 2.356 93 A HA 0.617 4.937 4.320 -0.000 0.000 0.310 93 A C -0.857 176.762 177.584 0.058 0.000 1.075 93 A CA -0.676 51.321 52.037 -0.067 0.000 0.746 93 A CB 1.335 20.309 19.000 -0.042 0.000 1.221 93 A HN 0.909 nan 8.150 nan 0.000 0.443 94 L N 3.346 124.636 121.223 0.112 0.000 2.326 94 L HA 0.731 5.071 4.340 -0.000 0.000 0.278 94 L C -1.463 175.375 176.870 -0.054 0.000 1.092 94 L CA -0.858 54.120 54.840 0.230 0.000 0.810 94 L CB 1.046 43.262 42.059 0.261 0.000 1.153 94 L HN 0.714 nan 8.230 nan 0.000 0.439 95 L N 2.074 123.232 121.223 -0.109 0.000 2.470 95 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 95 L C -0.823 175.922 176.870 -0.208 0.000 0.964 95 L CA -0.725 53.961 54.840 -0.256 0.000 0.839 95 L CB 1.402 43.304 42.059 -0.261 0.000 1.276 95 L HN 0.380 nan 8.230 nan 0.000 0.403 96 H N 1.838 120.837 119.070 -0.118 0.000 2.610 96 H HA 0.421 4.977 4.556 -0.001 0.000 0.336 96 H C -1.025 174.235 175.328 -0.113 0.000 1.087 96 H CA -0.150 55.863 56.048 -0.058 0.000 1.405 96 H CB 0.728 30.477 29.762 -0.022 0.000 1.460 96 H HN 0.608 nan 8.280 nan 0.000 0.538 97 Y N 0.203 120.569 120.300 0.109 0.000 2.403 97 Y HA 0.023 4.573 4.550 -0.000 0.000 0.323 97 Y C 1.757 177.687 175.900 0.051 0.000 1.226 97 Y CA -0.579 57.555 58.100 0.058 0.000 1.235 97 Y CB 1.026 39.502 38.460 0.026 0.000 1.248 97 Y HN 0.307 nan 8.280 nan 0.000 0.489 98 V N 0.504 120.542 119.914 0.207 0.000 2.688 98 V HA -0.263 3.857 4.120 -0.000 0.000 0.256 98 V C 1.678 177.834 176.094 0.103 0.000 1.084 98 V CA 2.070 64.443 62.300 0.121 0.000 1.103 98 V CB -0.390 31.494 31.823 0.101 0.000 0.688 98 V HN 0.819 nan 8.190 nan 0.000 0.480 99 D N -0.196 120.284 120.400 0.134 0.000 2.144 99 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 99 D C 1.865 178.198 176.300 0.054 0.000 0.978 99 D CA 1.828 55.870 54.000 0.070 0.000 0.833 99 D CB 0.387 41.207 40.800 0.033 0.000 0.961 99 D HN 0.488 nan 8.370 nan 0.000 0.470 100 G N 0.325 109.179 108.800 0.090 0.000 3.031 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.198 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.198 100 G C 0.208 175.146 174.900 0.062 0.000 1.242 100 G CA 0.258 45.382 45.100 0.040 0.000 0.878 100 G HN 0.490 nan 8.290 nan 0.000 0.493 101 E N 2.059 122.296 120.200 0.062 0.000 2.604 101 E HA 0.309 4.659 4.350 -0.000 0.000 0.267 101 E C 0.138 176.852 176.600 0.189 0.000 0.970 101 E CA 0.639 57.074 56.400 0.058 0.000 0.956 101 E CB 0.247 29.930 29.700 -0.029 0.000 0.939 101 E HN 0.505 nan 8.360 nan 0.000 0.465 102 K N 3.425 123.898 120.400 0.122 0.000 2.306 102 K HA 0.644 4.964 4.320 -0.000 0.000 0.236 102 K C -0.617 176.010 176.600 0.044 0.000 1.013 102 K CA -0.979 55.397 56.287 0.150 0.000 0.857 102 K CB 1.845 34.422 32.500 0.128 0.000 1.214 102 K HN 0.636 nan 8.250 nan 0.000 0.449 103 R N 0.074 120.566 120.500 -0.014 0.000 2.828 103 R HA 0.211 4.551 4.340 -0.000 0.000 0.280 103 R C -1.476 174.775 176.300 -0.082 0.000 1.020 103 R CA -0.986 55.041 56.100 -0.122 0.000 0.855 103 R CB 0.181 30.478 30.300 -0.005 0.000 1.278 103 R HN 0.559 nan 8.270 nan 0.000 0.495 104 Y N 0.505 120.762 120.300 -0.072 0.000 2.376 104 Y HA 0.675 5.224 4.550 -0.001 0.000 0.325 104 Y C 0.187 176.012 175.900 -0.125 0.000 1.199 104 Y CA -1.237 56.798 58.100 -0.110 0.000 1.206 104 Y CB 1.884 40.253 38.460 -0.150 0.000 1.229 104 Y HN 0.484 nan 8.280 nan 0.000 0.480 105 I N 3.468 124.087 120.570 0.081 0.000 2.610 105 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 105 I C -0.823 175.302 176.117 0.015 0.000 1.163 105 I CA -1.028 60.286 61.300 0.024 0.000 1.044 105 I CB 1.412 39.445 38.000 0.055 0.000 1.251 105 I HN 0.606 nan 8.210 nan 0.000 0.424 106 I N 7.917 128.509 120.570 0.036 0.000 3.022 106 I HA 0.164 4.333 4.170 -0.000 0.000 0.290 106 I C 0.472 176.613 176.117 0.039 0.000 1.212 106 I CA 0.163 61.489 61.300 0.043 0.000 1.377 106 I CB 0.071 38.172 38.000 0.168 0.000 1.417 106 I HN 0.862 nan 8.210 nan 0.000 0.540 107 A N 10.037 132.837 122.820 -0.034 0.000 2.545 107 A HA 0.313 4.633 4.320 -0.000 0.000 0.253 107 A C -2.151 175.374 177.584 -0.099 0.000 1.074 107 A CA -0.918 51.094 52.037 -0.042 0.000 0.760 107 A CB -0.563 18.402 19.000 -0.058 0.000 1.005 107 A HN 0.700 nan 8.150 nan 0.000 0.506 108 P HA 0.111 nan 4.420 nan 0.000 0.276 108 P C -0.655 176.572 177.300 -0.122 0.000 1.244 108 P CA -0.433 62.524 63.100 -0.239 0.000 0.801 108 P CB 0.687 32.343 31.700 -0.072 0.000 1.006 109 D N 0.043 120.367 120.400 -0.126 0.000 2.417 109 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 109 D C 1.457 177.740 176.300 -0.029 0.000 1.166 109 D CA 1.678 55.642 54.000 -0.061 0.000 0.881 109 D CB -0.172 40.599 40.800 -0.050 0.000 1.164 109 D HN 0.694 nan 8.370 nan 0.000 0.467 110 G N 3.986 112.776 108.800 -0.016 0.000 2.475 110 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.209 110 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.209 110 G C 0.441 175.340 174.900 -0.002 0.000 1.127 110 G CA -0.008 45.090 45.100 -0.004 0.000 0.681 110 G HN 0.623 nan 8.290 nan 0.000 0.517 111 L N 2.177 123.399 121.223 -0.002 0.000 2.628 111 L HA 0.275 4.615 4.340 -0.000 0.000 0.292 111 L C 0.107 176.973 176.870 -0.008 0.000 1.250 111 L CA 1.463 56.303 54.840 -0.000 0.000 0.892 111 L CB 0.150 42.210 42.059 0.002 0.000 1.138 111 L HN 0.650 nan 8.230 nan 0.000 0.502 112 Q N 3.210 123.004 119.800 -0.009 0.000 2.423 112 Q HA 0.422 4.762 4.340 -0.000 0.000 0.278 112 Q C -0.829 175.159 176.000 -0.020 0.000 1.097 112 Q CA -1.055 54.741 55.803 -0.011 0.000 0.809 112 Q CB 2.602 31.337 28.738 -0.005 0.000 1.391 112 Q HN 0.519 nan 8.270 nan 0.000 0.428 113 V N 1.575 121.475 119.914 -0.022 0.000 2.540 113 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 113 V C 1.189 177.268 176.094 -0.025 0.000 1.024 113 V CA 2.003 64.284 62.300 -0.032 0.000 1.105 113 V CB 0.194 32.000 31.823 -0.028 0.000 0.938 113 V HN 1.145 nan 8.190 nan 0.000 0.482 114 G N 3.472 112.251 108.800 -0.034 0.000 2.376 114 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.208 114 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.208 114 G C 0.266 175.153 174.900 -0.022 0.000 1.032 114 G CA -0.014 45.072 45.100 -0.022 0.000 0.641 114 G HN 0.614 nan 8.290 nan 0.000 0.503 115 Q N 1.214 121.001 119.800 -0.022 0.000 2.369 115 Q HA 0.287 4.627 4.340 -0.000 0.000 0.295 115 Q C 0.492 176.476 176.000 -0.026 0.000 1.075 115 Q CA 0.618 56.411 55.803 -0.017 0.000 0.941 115 Q CB 0.465 29.196 28.738 -0.012 0.000 1.260 115 Q HN 0.564 nan 8.270 nan 0.000 0.417 116 Q N 1.795 121.585 119.800 -0.016 0.000 2.205 116 Q HA 0.621 4.961 4.340 -0.000 0.000 0.249 116 Q C -1.516 174.474 176.000 -0.015 0.000 0.948 116 Q CA -0.471 55.319 55.803 -0.021 0.000 0.895 116 Q CB 1.880 30.616 28.738 -0.003 0.000 1.249 116 Q HN 0.496 nan 8.270 nan 0.000 0.458 117 V N 2.445 122.344 119.914 -0.025 0.000 3.216 117 V HA 0.778 4.898 4.120 -0.000 0.000 0.302 117 V C -1.718 174.388 176.094 0.020 0.000 1.286 117 V CA -0.472 61.827 62.300 -0.001 0.000 1.048 117 V CB 2.331 34.145 31.823 -0.015 0.000 1.081 117 V HN 0.706 nan 8.190 nan 0.000 0.442 118 V N 2.516 122.472 119.914 0.071 0.000 3.230 118 V HA 1.008 5.128 4.120 -0.000 0.000 0.302 118 V C -1.120 175.074 176.094 0.168 0.000 1.421 118 V CA 0.107 62.485 62.300 0.130 0.000 1.065 118 V CB 2.348 34.246 31.823 0.124 0.000 1.097 118 V HN 1.967 nan 8.190 nan 0.000 0.460 119 A N 0.706 123.655 122.820 0.216 0.000 2.422 119 A HA 1.043 5.362 4.320 -0.000 0.000 0.302 119 A C -0.162 177.619 177.584 0.328 0.000 1.041 119 A CA 0.214 52.421 52.037 0.285 0.000 0.708 119 A CB 1.577 20.755 19.000 0.295 0.000 1.257 119 A HN 2.471 nan 8.150 nan 0.000 0.414 120 G N 1.273 110.314 108.800 0.402 0.000 2.359 120 G HA2 0.402 4.362 3.960 -0.000 0.000 0.293 120 G HA3 0.402 4.362 3.960 -0.000 0.000 0.293 120 G C -3.020 172.037 174.900 0.260 0.000 1.300 120 G CA 0.030 45.358 45.100 0.379 0.000 0.888 120 G HN 0.341 nan 8.290 nan 0.000 0.541 121 P HA 0.084 nan 4.420 nan 0.000 0.214 121 P C 1.410 178.753 177.300 0.071 0.000 1.162 121 P CA 1.842 65.128 63.100 0.309 0.000 0.871 121 P CB -0.023 31.843 31.700 0.277 0.000 0.783 122 D N 0.870 121.290 120.400 0.033 0.000 2.133 122 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 122 D C 0.722 177.039 176.300 0.028 0.000 0.997 122 D CA 0.776 54.774 54.000 -0.004 0.000 0.840 122 D CB -1.634 39.177 40.800 0.018 0.000 0.947 122 D HN 0.134 nan 8.370 nan 0.000 0.452 123 A N 1.685 124.549 122.820 0.074 0.000 2.616 123 A HA 0.066 4.386 4.320 -0.000 0.000 0.242 123 A C -1.775 175.843 177.584 0.057 0.000 0.987 123 A CA -0.270 51.816 52.037 0.080 0.000 0.800 123 A CB -0.511 18.559 19.000 0.117 0.000 0.883 123 A HN 0.300 nan 8.150 nan 0.000 0.496 124 P HA 0.178 nan 4.420 nan 0.000 0.275 124 P C -0.371 176.955 177.300 0.042 0.000 1.227 124 P CA -0.376 62.746 63.100 0.037 0.000 0.781 124 P CB 0.669 32.388 31.700 0.032 0.000 0.906 125 I N 3.847 124.439 120.570 0.036 0.000 2.349 125 I HA 0.053 4.223 4.170 -0.000 0.000 0.302 125 I C 0.916 177.055 176.117 0.037 0.000 1.180 125 I CA 0.745 62.068 61.300 0.038 0.000 1.405 125 I CB -1.527 36.492 38.000 0.033 0.000 1.474 125 I HN 0.499 nan 8.210 nan 0.000 0.632 126 Q N 3.865 123.691 119.800 0.043 0.000 2.327 126 Q HA 0.363 4.702 4.340 -0.000 0.000 0.265 126 Q C -0.877 175.155 176.000 0.053 0.000 0.993 126 Q CA -0.940 54.889 55.803 0.042 0.000 0.885 126 Q CB 1.721 30.479 28.738 0.034 0.000 1.379 126 Q HN 0.024 nan 8.270 nan 0.000 0.408 127 V N 2.547 122.494 119.914 0.056 0.000 3.014 127 V HA -0.069 4.051 4.120 -0.000 0.000 0.287 127 V C 1.455 177.597 176.094 0.080 0.000 1.114 127 V CA 2.141 64.485 62.300 0.073 0.000 1.259 127 V CB -1.101 30.755 31.823 0.054 0.000 0.794 127 V HN 1.221 nan 8.190 nan 0.000 0.438 128 G N 3.540 112.410 108.800 0.116 0.000 2.352 128 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.204 128 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.204 128 G C 0.090 175.047 174.900 0.095 0.000 1.004 128 G CA -0.057 45.110 45.100 0.110 0.000 0.648 128 G HN 0.626 nan 8.290 nan 0.000 0.491 129 N N 1.791 120.542 118.700 0.084 0.000 2.472 129 N HA 0.571 5.311 4.740 -0.000 0.000 0.277 129 N C 0.155 175.725 175.510 0.100 0.000 1.081 129 N CA 0.692 53.798 53.050 0.093 0.000 0.973 129 N CB 1.661 40.198 38.487 0.083 0.000 1.105 129 N HN 0.697 nan 8.380 nan 0.000 0.470 130 A N 2.601 125.509 122.820 0.148 0.000 2.301 130 A HA 0.680 4.999 4.320 -0.000 0.000 0.312 130 A C -0.477 177.230 177.584 0.205 0.000 1.182 130 A CA -0.338 51.812 52.037 0.189 0.000 0.826 130 A CB 0.289 19.461 19.000 0.287 0.000 1.134 130 A HN 0.537 nan 8.150 nan 0.000 0.501 131 L N 1.928 123.138 121.223 -0.022 0.000 2.341 131 L HA 0.614 4.953 4.340 -0.000 0.000 0.254 131 L C -2.671 173.687 176.870 -0.853 0.000 1.040 131 L CA -1.840 52.791 54.840 -0.348 0.000 0.837 131 L CB 1.686 43.688 42.059 -0.096 0.000 1.425 131 L HN 0.322 nan 8.230 nan 0.000 0.414 132 P HA 0.251 nan 4.420 nan 0.000 0.278 132 P C 0.801 177.774 177.300 -0.545 0.000 1.238 132 P CA -0.453 62.101 63.100 -0.911 0.000 0.794 132 P CB 0.693 31.868 31.700 -0.875 0.000 0.955 133 L N 3.048 124.064 121.223 -0.346 0.000 1.990 133 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 133 L C 2.455 179.180 176.870 -0.243 0.000 1.072 133 L CA 2.270 56.977 54.840 -0.223 0.000 0.755 133 L CB -0.973 41.005 42.059 -0.135 0.000 0.889 133 L HN 0.580 nan 8.230 nan 0.000 0.432 134 R N -0.090 120.193 120.500 -0.362 0.000 2.185 134 R HA -0.214 4.125 4.340 -0.000 0.000 0.247 134 R C 1.696 177.961 176.300 -0.058 0.000 1.159 134 R CA 1.797 57.729 56.100 -0.280 0.000 0.988 134 R CB -0.877 29.192 30.300 -0.386 0.000 0.871 134 R HN 0.344 nan 8.270 nan 0.000 0.458 135 F N 1.123 121.020 119.950 -0.087 0.000 2.660 135 F HA 0.380 4.906 4.527 -0.000 0.000 0.302 135 F C 0.503 176.267 175.800 -0.061 0.000 1.103 135 F CA -0.818 57.139 58.000 -0.072 0.000 1.340 135 F CB 0.398 39.349 39.000 -0.082 0.000 1.048 135 F HN -0.118 nan 8.300 nan 0.000 0.551 136 I N 1.622 122.235 120.570 0.072 0.000 2.378 136 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 136 I C -2.370 173.765 176.117 0.029 0.000 0.992 136 I CA -2.451 58.871 61.300 0.037 0.000 1.154 136 I CB 1.291 39.287 38.000 -0.008 0.000 1.315 136 I HN -0.279 nan 8.210 nan 0.000 0.448 137 P HA -0.116 nan 4.420 nan 0.000 0.253 137 P C -0.026 177.283 177.300 0.016 0.000 1.159 137 P CA 0.210 63.325 63.100 0.024 0.000 0.779 137 P CB 0.090 31.804 31.700 0.023 0.000 0.745 138 V N 4.355 124.277 119.914 0.013 0.000 2.752 138 V HA 0.152 4.271 4.120 -0.000 0.000 0.306 138 V C 1.538 177.637 176.094 0.009 0.000 1.099 138 V CA 2.119 64.424 62.300 0.008 0.000 1.240 138 V CB -0.186 31.640 31.823 0.006 0.000 0.887 138 V HN 0.990 nan 8.190 nan 0.000 0.499 139 G N 3.673 112.478 108.800 0.009 0.000 2.317 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 139 G C 0.469 175.378 174.900 0.015 0.000 1.042 139 G CA 0.613 45.720 45.100 0.011 0.000 0.623 139 G HN 1.845 nan 8.290 nan 0.000 0.509 140 T N 0.059 114.623 114.554 0.017 0.000 2.903 140 T HA 0.498 4.848 4.350 -0.000 0.000 0.314 140 T C 0.669 175.385 174.700 0.027 0.000 1.078 140 T CA 0.159 62.273 62.100 0.023 0.000 1.114 140 T CB 1.691 70.574 68.868 0.025 0.000 0.987 140 T HN 1.673 nan 8.240 nan 0.000 0.548 141 V N 0.540 120.476 119.914 0.037 0.000 2.465 141 V HA 0.816 4.936 4.120 -0.000 0.000 0.279 141 V C 0.120 176.255 176.094 0.069 0.000 1.045 141 V CA -0.921 61.408 62.300 0.048 0.000 0.938 141 V CB 0.800 32.654 31.823 0.051 0.000 0.986 141 V HN 0.922 nan 8.190 nan 0.000 0.467 142 V N 4.850 124.807 119.914 0.073 0.000 3.049 142 V HA 0.725 4.844 4.120 -0.000 0.000 0.309 142 V C -0.841 175.323 176.094 0.117 0.000 1.148 142 V CA -0.334 62.014 62.300 0.080 0.000 0.990 142 V CB 2.188 34.020 31.823 0.015 0.000 1.039 142 V HN 1.370 nan 8.190 nan 0.000 0.430 143 H N 3.174 122.269 119.070 0.043 0.000 2.927 143 H HA 0.736 5.292 4.556 -0.000 0.000 0.316 143 H C 0.318 175.683 175.328 0.062 0.000 1.403 143 H CA -0.345 55.729 56.048 0.044 0.000 1.288 143 H CB 1.634 31.422 29.762 0.043 0.000 1.944 143 H HN 1.852 nan 8.280 nan 0.000 0.629 144 A N 0.345 123.213 122.820 0.080 0.000 2.704 144 A HA -0.158 4.161 4.320 -0.000 0.000 0.299 144 A C 0.138 177.714 177.584 -0.014 0.000 1.507 144 A CA 0.805 52.863 52.037 0.035 0.000 0.776 144 A CB -2.619 16.430 19.000 0.082 0.000 1.027 144 A HN 0.467 nan 8.150 nan 0.000 0.475 145 V N 0.799 120.710 119.914 -0.004 0.000 2.655 145 V HA 0.099 4.219 4.120 -0.000 0.000 0.300 145 V C 1.208 177.321 176.094 0.031 0.000 1.044 145 V CA 0.263 62.571 62.300 0.014 0.000 1.095 145 V CB 0.944 32.772 31.823 0.007 0.000 0.952 145 V HN 0.683 nan 8.190 nan 0.000 0.485 146 E N 2.031 122.280 120.200 0.082 0.000 2.421 146 E HA 0.219 4.568 4.350 -0.000 0.000 0.253 146 E C 0.455 177.086 176.600 0.051 0.000 1.277 146 E CA -0.342 56.118 56.400 0.101 0.000 0.968 146 E CB 0.766 30.579 29.700 0.188 0.000 1.040 146 E HN 0.550 nan 8.360 nan 0.000 0.512 147 L N -0.228 121.022 121.223 0.044 0.000 2.902 147 L HA 0.279 4.618 4.340 -0.000 0.000 0.254 147 L C -0.428 176.451 176.870 0.016 0.000 1.115 147 L CA 0.420 55.269 54.840 0.014 0.000 0.947 147 L CB 0.869 42.930 42.059 0.003 0.000 1.369 147 L HN 0.374 nan 8.230 nan 0.000 0.538 148 E N 1.199 121.417 120.200 0.031 0.000 2.291 148 E HA 0.300 4.649 4.350 -0.000 0.000 0.276 148 E C -2.588 174.005 176.600 -0.012 0.000 0.896 148 E CA -2.353 54.053 56.400 0.011 0.000 0.774 148 E CB 1.943 31.649 29.700 0.010 0.000 1.227 148 E HN -0.147 nan 8.360 nan 0.000 0.413 149 P HA -0.154 nan 4.420 nan 0.000 0.259 149 P C -0.484 176.679 177.300 -0.228 0.000 1.163 149 P CA 0.523 63.527 63.100 -0.160 0.000 0.760 149 P CB 0.445 31.981 31.700 -0.273 0.000 0.762 150 K N 1.230 121.376 120.400 -0.423 0.000 3.407 150 K HA -0.173 4.147 4.320 -0.000 0.000 0.312 150 K C 0.621 177.276 176.600 0.092 0.000 1.302 150 K CA 1.149 57.073 56.287 -0.605 0.000 0.931 150 K CB -1.913 30.288 32.500 -0.498 0.000 1.257 150 K HN 0.597 nan 8.250 nan 0.000 0.454 151 K N 0.443 120.941 120.400 0.164 0.000 2.373 151 K HA 0.188 4.508 4.320 -0.000 0.000 0.202 151 K C 0.631 177.373 176.600 0.236 0.000 1.025 151 K CA 0.552 56.954 56.287 0.191 0.000 1.115 151 K CB 0.891 33.442 32.500 0.086 0.000 0.858 151 K HN 0.464 nan 8.250 nan 0.000 0.525 152 G N 0.895 109.920 108.800 0.376 0.000 2.699 152 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.686 152 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.686 152 G C -0.569 174.413 174.900 0.137 0.000 1.301 152 G CA -0.686 44.557 45.100 0.239 0.000 0.816 152 G HN 0.240 nan 8.290 nan 0.000 0.595 153 A N 0.192 123.056 122.820 0.074 0.000 2.407 153 A HA 0.727 5.046 4.320 -0.000 0.000 0.248 153 A C 1.123 178.564 177.584 -0.239 0.000 1.082 153 A CA 1.052 53.059 52.037 -0.049 0.000 0.785 153 A CB 0.370 19.356 19.000 -0.023 0.000 1.020 153 A HN 1.227 nan 8.150 nan 0.000 0.489 154 K N 0.634 120.932 120.400 -0.170 0.000 2.618 154 K HA 0.216 4.536 4.320 -0.000 0.000 0.205 154 K C -1.229 175.302 176.600 -0.115 0.000 1.445 154 K CA -0.208 55.970 56.287 -0.181 0.000 1.034 154 K CB 0.193 32.634 32.500 -0.097 0.000 1.209 154 K HN 0.423 nan 8.250 nan 0.000 0.627 155 L N 0.964 122.142 121.223 -0.075 0.000 2.354 155 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 155 L C -0.315 176.556 176.870 0.001 0.000 1.005 155 L CA -0.460 54.361 54.840 -0.031 0.000 0.819 155 L CB 1.732 43.783 42.059 -0.014 0.000 1.311 155 L HN 0.240 nan 8.230 nan 0.000 0.423 156 A N 2.669 125.500 122.820 0.017 0.000 2.060 156 A HA -0.190 4.130 4.320 -0.000 0.000 0.267 156 A C 0.873 178.507 177.584 0.083 0.000 1.378 156 A CA 1.296 53.365 52.037 0.053 0.000 0.733 156 A CB -1.117 17.931 19.000 0.080 0.000 1.188 156 A HN 0.840 nan 8.150 nan 0.000 0.311 157 R N 0.058 120.587 120.500 0.049 0.000 2.556 157 R HA 0.439 4.779 4.340 -0.000 0.000 0.276 157 R C 0.771 177.093 176.300 0.037 0.000 0.931 157 R CA 0.361 56.505 56.100 0.074 0.000 1.061 157 R CB 0.469 30.790 30.300 0.036 0.000 1.432 157 R HN 1.233 nan 8.270 nan 0.000 0.547 158 A N 2.126 124.954 122.820 0.014 0.000 2.401 158 A HA 0.596 4.915 4.320 -0.000 0.000 0.259 158 A C 0.534 178.100 177.584 -0.030 0.000 1.103 158 A CA -0.245 51.784 52.037 -0.012 0.000 0.789 158 A CB 0.234 19.238 19.000 0.008 0.000 1.035 158 A HN 0.351 nan 8.150 nan 0.000 0.491 159 A N 1.751 124.520 122.820 -0.087 0.000 2.608 159 A HA 0.379 4.699 4.320 -0.000 0.000 0.246 159 A C 1.794 179.367 177.584 -0.019 0.000 0.998 159 A CA 1.285 53.272 52.037 -0.082 0.000 0.796 159 A CB -0.903 18.003 19.000 -0.157 0.000 0.895 159 A HN 2.826 nan 8.150 nan 0.000 0.508 160 G N 1.868 110.654 108.800 -0.023 0.000 2.212 160 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.266 160 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.266 160 G C 0.694 175.597 174.900 0.005 0.000 0.978 160 G CA 1.386 46.485 45.100 -0.002 0.000 0.632 160 G HN 2.279 nan 8.290 nan 0.000 0.537 161 T N -1.291 113.266 114.554 0.006 0.000 2.788 161 T HA 0.765 5.115 4.350 -0.000 0.000 0.280 161 T C 0.185 174.907 174.700 0.036 0.000 0.984 161 T CA 0.757 62.871 62.100 0.023 0.000 0.972 161 T CB 1.971 70.857 68.868 0.030 0.000 1.039 161 T HN 2.124 nan 8.240 nan 0.000 0.530 162 S N -1.192 114.537 115.700 0.050 0.000 2.714 162 S HA 0.589 5.059 4.470 -0.000 0.000 0.284 162 S C -1.059 173.573 174.600 0.053 0.000 1.019 162 S CA -0.816 57.428 58.200 0.073 0.000 0.856 162 S CB 0.305 63.546 63.200 0.069 0.000 1.075 162 S HN 1.666 nan 8.310 nan 0.000 0.455 163 A N 1.123 123.975 122.820 0.054 0.000 2.354 163 A HA 0.880 5.200 4.320 -0.000 0.000 0.321 163 A C -0.601 177.002 177.584 0.030 0.000 1.125 163 A CA -0.776 51.281 52.037 0.033 0.000 0.799 163 A CB 1.841 20.855 19.000 0.023 0.000 1.293 163 A HN 0.913 nan 8.150 nan 0.000 0.452 164 Q N 1.057 120.868 119.800 0.019 0.000 2.337 164 Q HA 0.485 4.825 4.340 -0.000 0.000 0.266 164 Q C -1.086 174.919 176.000 0.008 0.000 1.023 164 Q CA -0.795 55.018 55.803 0.016 0.000 0.829 164 Q CB 1.156 29.903 28.738 0.016 0.000 1.306 164 Q HN 0.663 nan 8.270 nan 0.000 0.449 165 I N 3.931 124.504 120.570 0.006 0.000 2.505 165 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 165 I C 0.680 176.797 176.117 -0.000 0.000 1.104 165 I CA 0.548 61.846 61.300 -0.002 0.000 1.387 165 I CB 1.110 39.108 38.000 -0.003 0.000 1.404 165 I HN 0.811 nan 8.210 nan 0.000 0.528 166 Q N 4.233 124.032 119.800 -0.003 0.000 2.339 166 Q HA 0.298 4.638 4.340 -0.000 0.000 0.205 166 Q C 0.553 176.553 176.000 0.000 0.000 0.925 166 Q CA 0.432 56.235 55.803 -0.000 0.000 0.898 166 Q CB 0.828 29.565 28.738 -0.000 0.000 1.013 166 Q HN 0.936 nan 8.270 nan 0.000 0.504 167 G N -0.791 108.008 108.800 -0.003 0.000 2.340 167 G HA2 0.307 4.267 3.960 -0.000 0.000 0.300 167 G HA3 0.307 4.267 3.960 -0.000 0.000 0.300 167 G C -1.395 173.502 174.900 -0.005 0.000 1.488 167 G CA -1.074 44.025 45.100 -0.002 0.000 0.878 167 G HN -0.106 nan 8.290 nan 0.000 0.618 168 R N 0.199 120.695 120.500 -0.006 0.000 2.541 168 R HA 0.818 5.158 4.340 -0.000 0.000 0.254 168 R C -0.125 176.173 176.300 -0.003 0.000 1.130 168 R CA -0.650 55.442 56.100 -0.013 0.000 1.152 168 R CB 0.833 31.122 30.300 -0.018 0.000 1.222 168 R HN 0.770 nan 8.270 nan 0.000 0.579 169 E N -0.426 119.769 120.200 -0.009 0.000 2.865 169 E HA 0.155 4.505 4.350 -0.000 0.000 0.320 169 E C -0.335 176.257 176.600 -0.013 0.000 1.098 169 E CA 0.542 56.944 56.400 0.004 0.000 0.632 169 E CB -0.291 29.428 29.700 0.032 0.000 1.272 169 E HN 0.837 nan 8.360 nan 0.000 0.434 170 G N 4.287 113.056 108.800 -0.051 0.000 2.512 170 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 170 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 170 G C 0.324 175.105 174.900 -0.198 0.000 1.199 170 G CA 0.239 45.273 45.100 -0.109 0.000 0.941 170 G HN 0.546 nan 8.290 nan 0.000 0.569 171 D N 0.006 120.182 120.400 -0.373 0.000 2.355 171 D HA 0.170 4.810 4.640 -0.000 0.000 0.218 171 D C 0.529 176.463 176.300 -0.610 0.000 1.004 171 D CA 0.840 54.526 54.000 -0.524 0.000 0.880 171 D CB 0.131 40.537 40.800 -0.657 0.000 0.911 171 D HN 0.254 nan 8.370 nan 0.000 0.528 172 Y N 0.306 120.431 120.300 -0.291 0.000 2.458 172 Y HA 0.361 4.911 4.550 -0.000 0.000 0.322 172 Y C 0.585 176.374 175.900 -0.185 0.000 1.259 172 Y CA -1.579 56.358 58.100 -0.271 0.000 1.302 172 Y CB 1.073 39.391 38.460 -0.237 0.000 1.314 172 Y HN -0.323 nan 8.280 nan 0.000 0.509 173 V N 1.805 121.747 119.914 0.048 0.000 2.925 173 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 173 V C -0.896 175.182 176.094 -0.027 0.000 1.104 173 V CA -1.083 61.211 62.300 -0.010 0.000 0.954 173 V CB 1.600 33.399 31.823 -0.040 0.000 1.022 173 V HN 0.622 nan 8.190 nan 0.000 0.427 174 I N 5.069 125.627 120.570 -0.020 0.000 2.532 174 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 174 I C -0.345 175.757 176.117 -0.024 0.000 1.014 174 I CA -0.427 60.858 61.300 -0.025 0.000 1.340 174 I CB 1.232 39.226 38.000 -0.009 0.000 1.422 174 I HN 0.456 nan 8.210 nan 0.000 0.528 175 L N 5.122 126.329 121.223 -0.026 0.000 2.431 175 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 175 L C -0.425 176.439 176.870 -0.010 0.000 0.978 175 L CA -0.731 54.099 54.840 -0.017 0.000 0.822 175 L CB 2.462 44.507 42.059 -0.022 0.000 1.310 175 L HN 0.581 nan 8.230 nan 0.000 0.409 176 R N 3.219 123.718 120.500 -0.002 0.000 2.215 176 R HA 0.577 4.916 4.340 -0.000 0.000 0.336 176 R C -0.909 175.394 176.300 0.005 0.000 0.996 176 R CA -0.477 55.625 56.100 0.002 0.000 0.847 176 R CB 0.600 30.903 30.300 0.005 0.000 1.127 176 R HN 0.544 nan 8.270 nan 0.000 0.465 177 L N 6.270 127.496 121.223 0.004 0.000 2.466 177 L HA 0.291 4.631 4.340 -0.000 0.000 0.257 177 L C -1.323 175.554 176.870 0.012 0.000 1.189 177 L CA -2.084 52.760 54.840 0.007 0.000 0.813 177 L CB 0.565 42.626 42.059 0.002 0.000 1.118 177 L HN 0.500 nan 8.230 nan 0.000 0.471 178 P HA -0.215 nan 4.420 nan 0.000 0.218 178 P C 1.378 178.688 177.300 0.016 0.000 1.146 178 P CA 1.566 64.678 63.100 0.019 0.000 0.820 178 P CB 0.129 31.843 31.700 0.023 0.000 0.778 179 S N -2.960 112.747 115.700 0.013 0.000 2.470 179 S HA 0.212 4.681 4.470 -0.000 0.000 0.225 179 S C 1.765 176.371 174.600 0.010 0.000 1.006 179 S CA 0.865 59.072 58.200 0.012 0.000 0.934 179 S CB -0.680 62.525 63.200 0.009 0.000 0.778 179 S HN 0.284 nan 8.310 nan 0.000 0.517 180 G N 1.003 109.808 108.800 0.009 0.000 2.231 180 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 180 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 180 G C -0.140 174.763 174.900 0.005 0.000 0.996 180 G CA 0.034 45.138 45.100 0.007 0.000 0.645 180 G HN 0.736 nan 8.290 nan 0.000 0.498 181 E N 0.855 121.057 120.200 0.004 0.000 2.392 181 E HA 0.416 4.766 4.350 -0.000 0.000 0.264 181 E C 0.068 176.668 176.600 0.000 0.000 1.024 181 E CA -0.416 55.985 56.400 0.002 0.000 0.903 181 E CB 0.217 29.918 29.700 0.000 0.000 0.963 181 E HN 0.340 nan 8.360 nan 0.000 0.432 182 L N 5.361 126.584 121.223 0.000 0.000 2.264 182 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 182 L C 0.388 177.255 176.870 -0.005 0.000 1.039 182 L CA -0.363 54.475 54.840 -0.002 0.000 0.829 182 L CB 0.874 42.934 42.059 0.001 0.000 1.211 182 L HN 0.484 nan 8.230 nan 0.000 0.427 183 R N 3.004 123.494 120.500 -0.018 0.000 2.637 183 R HA 0.454 4.794 4.340 -0.000 0.000 0.291 183 R C -0.774 175.477 176.300 -0.083 0.000 0.963 183 R CA -0.818 55.264 56.100 -0.030 0.000 0.901 183 R CB 1.712 31.995 30.300 -0.028 0.000 1.160 183 R HN 0.450 nan 8.270 nan 0.000 0.457 184 K N 2.311 122.623 120.400 -0.146 0.000 2.205 184 K HA 0.363 4.683 4.320 -0.000 0.000 0.279 184 K C -0.907 175.385 176.600 -0.513 0.000 1.027 184 K CA -0.546 55.560 56.287 -0.302 0.000 0.932 184 K CB 1.776 34.037 32.500 -0.399 0.000 1.032 184 K HN 0.214 nan 8.250 nan 0.000 0.466 185 V N 1.947 121.636 119.914 -0.375 0.000 2.876 185 V HA 0.113 4.233 4.120 -0.000 0.000 0.312 185 V C -0.253 175.837 176.094 -0.007 0.000 1.085 185 V CA -1.048 61.085 62.300 -0.279 0.000 0.945 185 V CB 1.645 33.401 31.823 -0.113 0.000 1.017 185 V HN 0.797 nan 8.190 nan 0.000 0.428 186 H N 1.718 120.843 119.070 0.092 0.000 2.983 186 H HA 0.187 4.742 4.556 -0.000 0.000 0.361 186 H C 1.316 176.668 175.328 0.041 0.000 1.145 186 H CA 1.648 57.852 56.048 0.260 0.000 1.404 186 H CB 1.240 31.072 29.762 0.118 0.000 1.356 186 H HN 0.769 nan 8.280 nan 0.000 0.612 187 G N 1.723 110.244 108.800 -0.465 0.000 2.408 187 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 187 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 187 G C 1.109 175.910 174.900 -0.164 0.000 1.156 187 G CA 0.175 45.097 45.100 -0.296 0.000 0.793 187 G HN 0.625 nan 8.290 nan 0.000 0.535 188 E N -0.094 120.199 120.200 0.155 0.000 2.409 188 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 188 E C 0.742 177.375 176.600 0.054 0.000 1.024 188 E CA -0.110 56.328 56.400 0.063 0.000 0.861 188 E CB -0.440 29.324 29.700 0.107 0.000 0.788 188 E HN 0.217 nan 8.360 nan 0.000 0.521 189 C N 2.128 121.479 119.300 0.086 0.000 2.648 189 C HA 0.042 4.502 4.460 -0.000 0.000 0.415 189 C C 0.784 175.830 174.990 0.093 0.000 1.366 189 C CA -0.496 58.585 59.018 0.105 0.000 1.756 189 C CB -1.431 26.360 27.740 0.085 0.000 2.549 189 C HN 0.177 nan 8.230 nan 0.000 0.597 190 Y N 1.458 121.790 120.300 0.053 0.000 2.295 190 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 190 Y C 0.637 176.569 175.900 0.054 0.000 1.311 190 Y CA 0.470 58.619 58.100 0.081 0.000 1.430 190 Y CB 0.672 39.257 38.460 0.208 0.000 1.339 190 Y HN 0.815 nan 8.280 nan 0.000 0.552 191 A N 0.568 123.489 122.820 0.169 0.000 2.585 191 A HA 0.431 4.751 4.320 -0.000 0.000 0.299 191 A C -1.139 176.440 177.584 -0.009 0.000 1.047 191 A CA -0.532 51.532 52.037 0.045 0.000 0.723 191 A CB 0.692 19.686 19.000 -0.011 0.000 1.275 191 A HN 0.563 nan 8.150 nan 0.000 0.408 192 T N 1.123 115.582 114.554 -0.160 0.000 2.767 192 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 192 T C 0.143 174.733 174.700 -0.182 0.000 0.963 192 T CA 0.100 62.097 62.100 -0.172 0.000 1.019 192 T CB 0.541 69.299 68.868 -0.182 0.000 0.923 192 T HN 1.994 nan 8.240 nan 0.000 0.468 193 V N 6.127 126.042 119.914 0.002 0.000 2.720 193 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 193 V C 0.852 177.054 176.094 0.179 0.000 1.071 193 V CA 1.844 64.187 62.300 0.073 0.000 1.199 193 V CB -0.520 31.341 31.823 0.063 0.000 0.900 193 V HN 1.573 nan 8.190 nan 0.000 0.494 194 G N 3.912 112.826 108.800 0.191 0.000 2.462 194 G HA2 0.449 4.409 3.960 -0.000 0.000 0.685 194 G HA3 0.449 4.409 3.960 -0.000 0.000 0.685 194 G C -0.452 174.583 174.900 0.225 0.000 1.295 194 G CA -0.271 44.941 45.100 0.186 0.000 0.941 194 G HN 2.018 nan 8.290 nan 0.000 0.554 195 A N -0.955 121.900 122.820 0.058 0.000 2.282 195 A HA 0.799 5.119 4.320 -0.000 0.000 0.319 195 A C 1.590 179.045 177.584 -0.214 0.000 1.121 195 A CA 0.411 52.439 52.037 -0.015 0.000 0.836 195 A CB 1.399 20.395 19.000 -0.006 0.000 1.146 195 A HN 1.814 nan 8.150 nan 0.000 0.494 196 V N 1.375 121.157 119.914 -0.220 0.000 2.392 196 V HA 0.120 4.239 4.120 -0.000 0.000 0.249 196 V C 1.573 177.550 176.094 -0.194 0.000 1.059 196 V CA 1.814 63.934 62.300 -0.301 0.000 1.051 196 V CB -2.077 29.666 31.823 -0.133 0.000 0.658 196 V HN 2.043 nan 8.190 nan 0.000 0.455 197 G N -0.105 108.631 108.800 -0.107 0.000 2.781 197 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.683 197 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.683 197 G C 0.087 174.964 174.900 -0.040 0.000 1.390 197 G CA 0.164 45.224 45.100 -0.066 0.000 0.850 197 G HN 1.097 nan 8.290 nan 0.000 0.557 198 N N -1.735 116.959 118.700 -0.010 0.000 2.746 198 N HA -0.031 4.709 4.740 -0.000 0.000 0.250 198 N C 1.347 176.880 175.510 0.039 0.000 1.055 198 N CA 1.228 54.290 53.050 0.020 0.000 0.699 198 N CB -1.084 37.408 38.487 0.008 0.000 0.919 198 N HN 2.081 nan 8.380 nan 0.000 0.548 199 A N 0.106 122.946 122.820 0.033 0.000 2.119 199 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 199 A C 1.644 179.269 177.584 0.070 0.000 1.152 199 A CA 1.263 53.328 52.037 0.047 0.000 0.708 199 A CB -0.006 19.009 19.000 0.026 0.000 0.805 199 A HN 0.664 nan 8.150 nan 0.000 0.460 200 D N -0.799 119.639 120.400 0.064 0.000 2.263 200 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 200 D C 1.483 177.831 176.300 0.080 0.000 0.971 200 D CA 1.486 55.517 54.000 0.053 0.000 0.867 200 D CB -0.310 40.509 40.800 0.032 0.000 0.929 200 D HN 0.688 nan 8.370 nan 0.000 0.492 201 H N 2.758 121.838 119.070 0.016 0.000 2.278 201 H HA -0.234 4.321 4.556 -0.000 0.000 0.287 201 H C 1.924 177.264 175.328 0.020 0.000 1.107 201 H CA 2.756 58.820 56.048 0.027 0.000 1.192 201 H CB -0.159 29.622 29.762 0.031 0.000 1.346 201 H HN 0.185 nan 8.280 nan 0.000 0.478 202 K N -0.495 119.908 120.400 0.004 0.000 2.520 202 K HA -0.149 4.170 4.320 -0.000 0.000 0.197 202 K C 0.722 177.272 176.600 -0.083 0.000 1.044 202 K CA 1.780 58.028 56.287 -0.066 0.000 0.938 202 K CB -0.018 32.487 32.500 0.009 0.000 0.767 202 K HN 0.402 nan 8.250 nan 0.000 0.481 203 N N 1.283 119.942 118.700 -0.068 0.000 2.220 203 N HA 0.128 4.867 4.740 -0.000 0.000 0.195 203 N C 0.699 176.174 175.510 -0.058 0.000 1.123 203 N CA 0.003 53.021 53.050 -0.053 0.000 0.874 203 N CB 0.155 38.627 38.487 -0.025 0.000 0.995 203 N HN 0.404 nan 8.380 nan 0.000 0.498 204 I N -0.595 119.924 120.570 -0.086 0.000 2.692 204 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 204 I C -0.184 175.893 176.117 -0.067 0.000 1.159 204 I CA -0.419 60.846 61.300 -0.058 0.000 1.423 204 I CB 0.592 38.561 38.000 -0.051 0.000 1.380 204 I HN -0.388 nan 8.210 nan 0.000 0.580 205 V N 7.081 126.975 119.914 -0.034 0.000 2.350 205 V HA 0.189 4.309 4.120 -0.000 0.000 0.285 205 V C 1.062 177.125 176.094 -0.051 0.000 1.014 205 V CA -0.540 61.734 62.300 -0.044 0.000 0.831 205 V CB 1.109 32.919 31.823 -0.021 0.000 1.000 205 V HN 0.851 nan 8.190 nan 0.000 0.433 206 L N 3.650 124.825 121.223 -0.079 0.000 2.034 206 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 206 L C 2.183 178.967 176.870 -0.143 0.000 1.077 206 L CA 2.468 57.237 54.840 -0.118 0.000 0.769 206 L CB -0.512 41.471 42.059 -0.127 0.000 0.890 206 L HN 1.017 nan 8.230 nan 0.000 0.435 207 G N -0.599 108.145 108.800 -0.094 0.000 3.757 207 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 207 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 207 G C 0.427 175.275 174.900 -0.087 0.000 1.411 207 G CA 0.404 45.464 45.100 -0.066 0.000 0.896 207 G HN 0.443 nan 8.290 nan 0.000 0.581 208 K N 0.591 120.886 120.400 -0.175 0.000 2.393 208 K HA 0.883 5.203 4.320 -0.000 0.000 0.241 208 K C 1.448 177.947 176.600 -0.169 0.000 1.055 208 K CA 0.049 56.238 56.287 -0.163 0.000 0.951 208 K CB 1.509 33.891 32.500 -0.198 0.000 1.285 208 K HN 0.774 nan 8.250 nan 0.000 0.500 209 A N 0.618 123.358 122.820 -0.133 0.000 1.975 209 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 209 A C 1.295 178.789 177.584 -0.151 0.000 1.170 209 A CA 1.208 53.179 52.037 -0.110 0.000 0.656 209 A CB -0.939 18.024 19.000 -0.062 0.000 0.821 209 A HN 0.786 nan 8.150 nan 0.000 0.449 210 G N -2.677 106.004 108.800 -0.199 0.000 2.489 210 G HA2 0.345 4.304 3.960 -0.000 0.000 0.271 210 G HA3 0.345 4.304 3.960 -0.000 0.000 0.271 210 G C 0.677 175.163 174.900 -0.690 0.000 1.427 210 G CA 0.555 45.485 45.100 -0.283 0.000 1.057 210 G HN 0.576 nan 8.290 nan 0.000 0.532 211 R N -2.299 117.208 120.500 -1.656 0.000 1.680 211 R HA -0.258 4.082 4.340 -0.000 0.000 0.092 211 R C 2.128 178.086 176.300 -0.571 0.000 0.930 211 R CA 2.720 57.830 56.100 -1.651 0.000 1.943 211 R CB -1.879 27.773 30.300 -1.081 0.000 0.490 211 R HN 0.537 nan 8.270 nan 0.000 0.707 212 S N -0.507 114.973 115.700 -0.366 0.000 2.453 212 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 212 S C 1.451 176.024 174.600 -0.045 0.000 1.005 212 S CA 1.113 59.229 58.200 -0.140 0.000 0.949 212 S CB -0.088 63.045 63.200 -0.112 0.000 0.774 212 S HN 0.371 nan 8.310 nan 0.000 0.510 213 R N 0.150 120.609 120.500 -0.068 0.000 2.112 213 R HA 0.111 4.451 4.340 -0.000 0.000 0.216 213 R C 1.840 178.306 176.300 0.276 0.000 1.080 213 R CA 0.736 56.899 56.100 0.105 0.000 0.996 213 R CB -0.921 29.461 30.300 0.137 0.000 0.902 213 R HN 0.521 nan 8.270 nan 0.000 0.449 214 W N 1.138 122.488 121.300 0.083 0.000 2.392 214 W HA 0.011 4.671 4.660 -0.000 0.000 0.279 214 W C 1.751 178.344 176.519 0.123 0.000 1.225 214 W CA 0.122 57.534 57.345 0.112 0.000 1.233 214 W CB -1.025 28.501 29.460 0.110 0.000 1.122 214 W HN 0.010 nan 8.180 nan 0.000 0.561 215 L N 0.192 121.600 121.223 0.308 0.000 2.552 215 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 215 L C 1.854 178.838 176.870 0.190 0.000 1.146 215 L CA 1.139 56.114 54.840 0.224 0.000 0.858 215 L CB -0.894 41.255 42.059 0.150 0.000 0.969 215 L HN 0.270 nan 8.230 nan 0.000 0.451 216 G N 0.503 109.418 108.800 0.192 0.000 2.157 216 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 216 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 216 G C 0.233 175.214 174.900 0.135 0.000 0.982 216 G CA -0.408 44.787 45.100 0.158 0.000 0.650 216 G HN 0.332 nan 8.290 nan 0.000 0.527 217 R N 1.004 121.579 120.500 0.126 0.000 2.215 217 R HA 0.430 4.770 4.340 -0.000 0.000 0.336 217 R C 0.798 177.170 176.300 0.120 0.000 0.996 217 R CA -0.762 55.410 56.100 0.121 0.000 0.847 217 R CB 0.657 31.018 30.300 0.101 0.000 1.127 217 R HN 0.137 nan 8.270 nan 0.000 0.465 218 R N 3.195 123.789 120.500 0.156 0.000 2.679 218 R HA 0.140 4.480 4.340 -0.000 0.000 0.269 218 R C -2.022 174.384 176.300 0.177 0.000 1.076 218 R CA -1.529 54.674 56.100 0.171 0.000 1.160 218 R CB 0.141 30.563 30.300 0.203 0.000 1.054 218 R HN 0.447 nan 8.270 nan 0.000 0.507 219 P HA -0.062 nan 4.420 nan 0.000 0.264 219 P C -0.849 176.468 177.300 0.029 0.000 1.193 219 P CA 0.616 63.761 63.100 0.074 0.000 0.763 219 P CB 0.286 32.031 31.700 0.075 0.000 0.810 220 H N 2.251 121.051 119.070 -0.451 0.000 2.519 220 H HA 0.428 4.983 4.556 -0.000 0.000 0.316 220 H C -0.601 174.302 175.328 -0.708 0.000 1.065 220 H CA -1.116 54.140 56.048 -1.320 0.000 1.264 220 H CB 1.340 30.474 29.762 -1.047 0.000 1.413 220 H HN 0.251 nan 8.280 nan 0.000 0.465 221 V N 6.156 125.944 119.914 -0.209 0.000 2.472 221 V HA 0.408 4.527 4.120 -0.000 0.000 0.290 221 V C -0.126 175.950 176.094 -0.030 0.000 1.037 221 V CA -0.805 61.482 62.300 -0.021 0.000 0.908 221 V CB 1.179 33.071 31.823 0.114 0.000 0.985 221 V HN 0.874 nan 8.190 nan 0.000 0.454 222 R N 4.383 124.793 120.500 -0.151 0.000 2.679 222 R HA 0.238 4.578 4.340 -0.000 0.000 0.268 222 R C 1.571 177.730 176.300 -0.235 0.000 1.044 222 R CA 0.574 56.559 56.100 -0.191 0.000 1.105 222 R CB 0.429 30.630 30.300 -0.165 0.000 0.989 222 R HN 1.005 nan 8.270 nan 0.000 0.447 223 G N 1.929 110.457 108.800 -0.452 0.000 2.511 223 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 223 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 223 G C 0.349 174.991 174.900 -0.429 0.000 1.218 223 G CA 0.704 45.175 45.100 -1.048 0.000 0.788 223 G HN 0.703 nan 8.290 nan 0.000 0.560 224 A N -0.116 122.607 122.820 -0.161 0.000 2.655 224 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 224 A C 0.916 178.460 177.584 -0.067 0.000 1.461 224 A CA 1.007 53.019 52.037 -0.042 0.000 1.146 224 A CB -0.422 18.578 19.000 -0.001 0.000 1.108 224 A HN 1.611 nan 8.150 nan 0.000 0.550 225 A N 2.211 124.993 122.820 -0.062 0.000 2.407 225 A HA 0.242 4.561 4.320 -0.000 0.000 0.191 225 A C 0.553 178.119 177.584 -0.030 0.000 2.583 225 A CA 0.333 52.343 52.037 -0.046 0.000 1.367 225 A CB -0.676 18.291 19.000 -0.056 0.000 0.898 225 A HN 0.577 nan 8.150 nan 0.000 0.446 226 M N 0.042 119.622 119.600 -0.034 0.000 2.544 226 M HA 0.478 4.957 4.480 -0.000 0.000 0.239 226 M C -0.166 176.135 176.300 0.001 0.000 1.030 226 M CA -0.539 54.755 55.300 -0.011 0.000 1.193 226 M CB 0.279 32.876 32.600 -0.004 0.000 1.346 226 M HN 0.317 nan 8.290 nan 0.000 0.651 227 N N -1.083 117.621 118.700 0.008 0.000 2.509 227 N HA 0.371 5.111 4.740 -0.000 0.000 0.280 227 N C -2.400 173.118 175.510 0.013 0.000 1.306 227 N CA -1.274 51.782 53.050 0.009 0.000 0.782 227 N CB 0.777 39.265 38.487 0.002 0.000 1.493 227 N HN 0.140 nan 8.380 nan 0.000 0.498 228 P HA -0.313 nan 4.420 nan 0.000 0.226 228 P C 1.232 178.525 177.300 -0.011 0.000 1.154 228 P CA 1.756 64.859 63.100 0.005 0.000 0.918 228 P CB 0.045 31.746 31.700 0.001 0.000 0.790 229 V N -2.980 116.925 119.914 -0.016 0.000 2.407 229 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 229 V C 1.911 177.976 176.094 -0.049 0.000 1.041 229 V CA 2.091 64.372 62.300 -0.031 0.000 1.040 229 V CB -1.417 30.392 31.823 -0.024 0.000 0.671 229 V HN 0.038 nan 8.190 nan 0.000 0.455 230 D N -0.729 119.652 120.400 -0.032 0.000 2.097 230 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 230 D C 0.980 177.246 176.300 -0.057 0.000 0.984 230 D CA 1.743 55.718 54.000 -0.041 0.000 0.826 230 D CB 0.018 40.812 40.800 -0.011 0.000 0.973 230 D HN 0.597 nan 8.370 nan 0.000 0.460 231 H N -1.340 117.642 119.070 -0.148 0.000 2.977 231 H HA 0.158 4.714 4.556 -0.000 0.000 0.350 231 H C -2.067 173.171 175.328 -0.150 0.000 1.238 231 H CA -1.332 54.591 56.048 -0.209 0.000 1.124 231 H CB 2.797 32.429 29.762 -0.216 0.000 1.866 231 H HN -0.278 nan 8.280 nan 0.000 0.550 232 P HA 0.028 nan 4.420 nan 0.000 0.226 232 P C 0.720 178.172 177.300 0.254 0.000 1.161 232 P CA 1.038 64.140 63.100 0.003 0.000 0.804 232 P CB 0.675 32.309 31.700 -0.111 0.000 0.829 233 H N -0.028 119.228 119.070 0.309 0.000 2.428 233 H HA 0.093 4.648 4.556 -0.000 0.000 0.296 233 H C 1.420 176.770 175.328 0.037 0.000 1.062 233 H CA -0.256 55.856 56.048 0.106 0.000 1.350 233 H CB -0.316 29.450 29.762 0.008 0.000 1.403 233 H HN 0.154 nan 8.280 nan 0.000 0.533 234 G N 0.580 109.487 108.800 0.178 0.000 2.707 234 G HA2 0.231 4.191 3.960 -0.000 0.000 0.231 234 G HA3 0.231 4.191 3.960 -0.000 0.000 0.231 234 G C 0.502 175.431 174.900 0.048 0.000 1.246 234 G CA 0.367 45.511 45.100 0.073 0.000 0.852 234 G HN 0.652 nan 8.290 nan 0.000 0.584 235 G N -1.004 107.810 108.800 0.023 0.000 2.795 235 G HA2 0.565 4.525 3.960 -0.000 0.000 0.664 235 G HA3 0.565 4.525 3.960 -0.000 0.000 0.664 235 G C 0.454 175.359 174.900 0.009 0.000 1.381 235 G CA 0.422 45.529 45.100 0.013 0.000 0.853 235 G HN 2.971 nan 8.290 nan 0.000 0.545 236 G N -0.829 107.973 108.800 0.003 0.000 3.435 236 G HA2 0.399 4.359 3.960 -0.000 0.000 0.683 236 G HA3 0.399 4.359 3.960 -0.000 0.000 0.683 236 G C -0.317 174.580 174.900 -0.005 0.000 1.189 236 G CA 0.402 45.501 45.100 -0.002 0.000 1.069 236 G HN 1.151 nan 8.290 nan 0.000 0.508 237 E N 1.073 121.270 120.200 -0.005 0.000 2.026 237 E HA 0.380 4.730 4.350 -0.000 0.000 0.249 237 E C 1.219 177.814 176.600 -0.008 0.000 1.273 237 E CA 1.427 57.823 56.400 -0.006 0.000 0.991 237 E CB -0.034 29.662 29.700 -0.005 0.000 1.076 237 E HN 2.120 nan 8.360 nan 0.000 0.438 238 G N 3.590 112.385 108.800 -0.009 0.000 2.815 238 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 238 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 238 G C -0.096 174.795 174.900 -0.015 0.000 0.971 238 G CA 0.260 45.353 45.100 -0.012 0.000 1.124 238 G HN 0.626 nan 8.290 nan 0.000 0.435 239 R N -0.957 119.532 120.500 -0.018 0.000 1.198 239 R HA 0.299 4.639 4.340 -0.000 0.000 0.414 239 R C 0.117 176.402 176.300 -0.024 0.000 1.352 239 R CA 2.225 58.311 56.100 -0.023 0.000 1.314 239 R CB -0.940 29.346 30.300 -0.023 0.000 3.677 239 R HN 2.579 nan 8.270 nan 0.000 0.487 240 A N 5.230 128.032 122.820 -0.031 0.000 2.599 240 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 240 A C -2.571 174.983 177.584 -0.051 0.000 1.055 240 A CA -0.581 51.435 52.037 -0.034 0.000 0.683 240 A CB 1.464 20.448 19.000 -0.027 0.000 1.278 240 A HN 0.602 nan 8.150 nan 0.000 0.412 241 P HA 0.313 nan 4.420 nan 0.000 0.226 241 P C 0.448 177.678 177.300 -0.116 0.000 1.783 241 P CA -0.039 63.015 63.100 -0.077 0.000 0.980 241 P CB -0.083 31.583 31.700 -0.057 0.000 1.967 242 R N 0.848 121.250 120.500 -0.162 0.000 3.987 242 R HA -0.223 4.117 4.340 -0.000 0.000 0.298 242 R C 1.350 177.575 176.300 -0.125 0.000 0.268 242 R CA 2.452 58.387 56.100 -0.276 0.000 1.023 242 R CB -2.340 27.715 30.300 -0.408 0.000 0.974 242 R HN 0.512 nan 8.270 nan 0.000 0.570 243 G N -0.689 108.047 108.800 -0.107 0.000 4.362 243 G HA2 0.122 4.082 3.960 -0.000 0.000 0.220 243 G HA3 0.122 4.082 3.960 -0.000 0.000 0.220 243 G C -0.766 174.114 174.900 -0.033 0.000 0.795 243 G CA 0.368 45.441 45.100 -0.044 0.000 0.920 243 G HN 0.540 nan 8.290 nan 0.000 0.715 244 R N 0.130 120.596 120.500 -0.056 0.000 1.002 244 R HA -0.083 4.257 4.340 -0.000 0.000 0.430 244 R C -3.304 173.004 176.300 0.015 0.000 1.355 244 R CA 0.727 56.812 56.100 -0.025 0.000 1.047 244 R CB -1.293 29.000 30.300 -0.011 0.000 3.187 244 R HN 0.317 nan 8.270 nan 0.000 0.514 245 P HA 0.444 nan 4.420 nan 0.000 0.308 245 P C -2.730 174.622 177.300 0.087 0.000 1.416 245 P CA -1.780 61.342 63.100 0.037 0.000 1.059 245 P CB 1.599 33.328 31.700 0.048 0.000 1.289 246 P HA 0.017 nan 4.420 nan 0.000 0.255 246 P C -0.583 176.889 177.300 0.286 0.000 1.114 246 P CA 1.321 64.538 63.100 0.194 0.000 0.765 246 P CB -0.271 31.509 31.700 0.133 0.000 0.694 247 A N 2.892 125.983 122.820 0.453 0.000 2.486 247 A HA 0.791 5.111 4.320 -0.000 0.000 0.289 247 A C -0.038 177.439 177.584 -0.178 0.000 1.176 247 A CA -0.188 51.916 52.037 0.111 0.000 0.757 247 A CB 1.362 20.390 19.000 0.046 0.000 1.337 247 A HN 0.449 nan 8.150 nan 0.000 0.423 248 S N -0.259 115.145 115.700 -0.492 0.000 2.745 248 S HA 0.646 5.115 4.470 -0.000 0.000 0.292 248 S C -1.995 172.015 174.600 -0.983 0.000 1.133 248 S CA -1.014 56.754 58.200 -0.720 0.000 0.998 248 S CB 1.371 63.745 63.200 -1.377 0.000 1.087 248 S HN 0.467 nan 8.310 nan 0.000 0.551 249 P HA -0.054 nan 4.420 nan 0.000 0.228 249 P C 0.454 177.018 177.300 -1.227 0.000 1.151 249 P CA 1.077 63.328 63.100 -1.414 0.000 0.770 249 P CB -0.037 30.942 31.700 -1.201 0.000 0.786 250 W N -0.723 120.226 121.300 -0.584 0.000 3.114 250 W HA 0.341 5.001 4.660 -0.000 0.000 0.279 250 W C 1.027 177.334 176.519 -0.353 0.000 1.277 250 W CA 0.712 57.831 57.345 -0.377 0.000 1.630 250 W CB -0.334 28.985 29.460 -0.234 0.000 1.087 250 W HN 0.147 nan 8.180 nan 0.000 0.637 251 G N 1.047 109.621 108.800 -0.377 0.000 2.164 251 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 251 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 251 G C -0.260 174.642 174.900 0.004 0.000 1.031 251 G CA -0.257 44.727 45.100 -0.194 0.000 0.730 251 G HN 0.217 nan 8.290 nan 0.000 0.501 252 W N 0.214 121.576 121.300 0.103 0.000 2.606 252 W HA 0.706 5.366 4.660 -0.000 0.000 0.332 252 W C 0.322 176.897 176.519 0.094 0.000 1.052 252 W CA -1.561 55.839 57.345 0.091 0.000 1.223 252 W CB 0.546 30.060 29.460 0.091 0.000 1.383 252 W HN 0.134 nan 8.180 nan 0.000 0.524 253 Q N 1.488 121.530 119.800 0.404 0.000 2.310 253 Q HA -0.070 4.269 4.340 -0.000 0.000 0.315 253 Q C 0.673 176.931 176.000 0.430 0.000 1.081 253 Q CA 0.947 56.934 55.803 0.306 0.000 0.981 253 Q CB 0.854 29.717 28.738 0.208 0.000 1.184 253 Q HN 0.592 nan 8.270 nan 0.000 0.389 254 T N 1.127 115.879 114.554 0.330 0.000 3.200 254 T HA 0.092 4.442 4.350 -0.000 0.000 0.284 254 T C -0.446 174.396 174.700 0.237 0.000 1.009 254 T CA -0.243 62.081 62.100 0.373 0.000 0.907 254 T CB 0.264 69.338 68.868 0.343 0.000 1.120 254 T HN 0.214 nan 8.240 nan 0.000 0.534 255 K N 1.123 121.629 120.400 0.177 0.000 2.592 255 K HA 0.517 4.836 4.320 -0.000 0.000 0.212 255 K C 0.866 177.522 176.600 0.093 0.000 1.013 255 K CA 0.023 56.382 56.287 0.120 0.000 1.034 255 K CB 0.741 33.297 32.500 0.094 0.000 1.292 255 K HN 0.311 nan 8.250 nan 0.000 0.521 256 G N 1.625 110.475 108.800 0.084 0.000 2.284 256 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.230 256 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.230 256 G C 0.174 175.102 174.900 0.047 0.000 1.021 256 G CA -0.304 44.830 45.100 0.057 0.000 0.619 256 G HN 0.493 nan 8.290 nan 0.000 0.510 257 L N 2.355 123.616 121.223 0.064 0.000 2.742 257 L HA 0.225 4.565 4.340 -0.000 0.000 0.275 257 L C 0.678 177.547 176.870 -0.001 0.000 1.141 257 L CA 0.078 54.943 54.840 0.042 0.000 0.987 257 L CB -0.044 42.059 42.059 0.074 0.000 1.319 257 L HN 0.224 nan 8.230 nan 0.000 0.478 258 K N 3.100 123.492 120.400 -0.013 0.000 2.484 258 K HA -0.048 4.271 4.320 -0.000 0.000 0.280 258 K C 0.888 177.444 176.600 -0.072 0.000 1.013 258 K CA 0.171 56.436 56.287 -0.036 0.000 1.029 258 K CB 1.046 33.530 32.500 -0.026 0.000 0.902 258 K HN 0.572 nan 8.250 nan 0.000 0.481 259 T N 2.357 116.850 114.554 -0.101 0.000 3.034 259 T HA -0.006 4.344 4.350 -0.000 0.000 0.248 259 T C 0.262 174.889 174.700 -0.122 0.000 1.040 259 T CA -0.003 62.008 62.100 -0.149 0.000 1.107 259 T CB 0.219 68.949 68.868 -0.229 0.000 0.932 259 T HN 0.667 nan 8.240 nan 0.000 0.474 260 R N 2.279 122.724 120.500 -0.091 0.000 2.640 260 R HA 0.160 4.499 4.340 -0.000 0.000 0.270 260 R C -0.030 176.228 176.300 -0.070 0.000 1.024 260 R CA -0.082 55.972 56.100 -0.077 0.000 1.085 260 R CB 0.062 30.327 30.300 -0.058 0.000 0.963 260 R HN 0.078 nan 8.270 nan 0.000 0.426 261 K N 2.622 122.981 120.400 -0.068 0.000 2.484 261 K HA -0.080 4.239 4.320 -0.000 0.000 0.280 261 K C 0.756 177.325 176.600 -0.053 0.000 1.013 261 K CA 0.074 56.325 56.287 -0.060 0.000 1.029 261 K CB 0.599 33.065 32.500 -0.057 0.000 0.902 261 K HN 0.753 nan 8.250 nan 0.000 0.481 262 R N 3.515 123.986 120.500 -0.048 0.000 2.061 262 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 262 R C 1.185 177.456 176.300 -0.048 0.000 1.140 262 R CA 1.511 57.584 56.100 -0.045 0.000 0.940 262 R CB 0.022 30.299 30.300 -0.038 0.000 0.839 262 R HN 0.627 nan 8.270 nan 0.000 0.429 263 R N 1.073 121.546 120.500 -0.046 0.000 2.366 263 R HA -0.012 4.328 4.340 -0.000 0.000 0.201 263 R C 0.214 176.481 176.300 -0.055 0.000 1.057 263 R CA 0.206 56.278 56.100 -0.048 0.000 1.086 263 R CB -0.146 30.130 30.300 -0.040 0.000 0.914 263 R HN 0.078 nan 8.270 nan 0.000 0.476 264 K N 2.530 122.896 120.400 -0.058 0.000 2.412 264 K HA 0.026 4.346 4.320 -0.000 0.000 0.284 264 K C -1.449 175.101 176.600 -0.082 0.000 1.046 264 K CA -1.284 54.967 56.287 -0.060 0.000 0.999 264 K CB 0.782 33.249 32.500 -0.055 0.000 0.941 264 K HN -0.080 nan 8.250 nan 0.000 0.474 265 P HA -0.102 nan 4.420 nan 0.000 0.231 265 P C 0.700 177.888 177.300 -0.187 0.000 1.158 265 P CA 0.793 63.818 63.100 -0.125 0.000 0.763 265 P CB 0.363 32.013 31.700 -0.083 0.000 0.805 266 S N -1.213 114.414 115.700 -0.121 0.000 2.603 266 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 266 S C 1.163 175.680 174.600 -0.138 0.000 0.967 266 S CA -0.127 58.017 58.200 -0.094 0.000 0.920 266 S CB -0.436 62.756 63.200 -0.012 0.000 0.773 266 S HN 0.139 nan 8.310 nan 0.000 0.529 267 S N 0.834 116.424 115.700 -0.183 0.000 2.298 267 S HA 0.369 4.839 4.470 -0.000 0.000 0.245 267 S C 0.923 175.347 174.600 -0.294 0.000 1.230 267 S CA -0.482 57.625 58.200 -0.156 0.000 1.009 267 S CB 0.001 63.130 63.200 -0.120 0.000 1.019 267 S HN 0.553 nan 8.310 nan 0.000 0.459 268 R N -1.145 119.222 120.500 -0.221 0.000 4.052 268 R HA -0.203 4.136 4.340 -0.000 0.000 0.436 268 R C 0.158 176.375 176.300 -0.138 0.000 0.976 268 R CA 1.843 57.788 56.100 -0.258 0.000 1.625 268 R CB -1.443 28.579 30.300 -0.463 0.000 2.267 268 R HN 0.445 nan 8.270 nan 0.000 0.525 269 F N -0.066 119.842 119.950 -0.069 0.000 2.688 269 F HA 0.323 4.850 4.527 -0.000 0.000 0.310 269 F C 0.577 176.315 175.800 -0.104 0.000 1.098 269 F CA -0.912 57.013 58.000 -0.125 0.000 1.228 269 F CB 0.413 39.294 39.000 -0.198 0.000 1.042 269 F HN -0.081 nan 8.300 nan 0.000 0.557 270 I N -0.852 119.766 120.570 0.081 0.000 3.023 270 I HA 0.685 4.855 4.170 -0.000 0.000 0.312 270 I C -0.383 175.745 176.117 0.018 0.000 1.056 270 I CA -2.231 59.090 61.300 0.034 0.000 1.033 270 I CB 1.769 39.776 38.000 0.012 0.000 1.233 270 I HN 0.072 nan 8.210 nan 0.000 0.462 271 I N 1.010 121.586 120.570 0.010 0.000 2.605 271 I HA 0.787 4.957 4.170 -0.000 0.000 0.252 271 I C -0.483 175.636 176.117 0.004 0.000 1.500 271 I CA -0.221 61.083 61.300 0.006 0.000 0.967 271 I CB 0.148 38.154 38.000 0.011 0.000 1.465 271 I HN 1.150 nan 8.210 nan 0.000 0.495 272 A N 1.812 124.633 122.820 0.001 0.000 2.306 272 A HA 0.945 5.265 4.320 -0.000 0.000 0.289 272 A C -0.712 176.872 177.584 -0.001 0.000 0.993 272 A CA -0.068 51.970 52.037 0.001 0.000 0.548 272 A CB 0.686 19.687 19.000 0.002 0.000 1.524 272 A HN 1.730 nan 8.150 nan 0.000 0.627 273 R N 0.000 120.500 120.500 0.001 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