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 1myw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVSKGEELFT GVVPILVELD GDVNGHKFSV SGEGEGDATY GKLTLKLICT DATA SEQUENCE TGKLPVPWPT LVTTLXXXLQ CFARYPDHMK QHDFFKSAMP EGYVQERTIF DATA SEQUENCE FKDDGNYKTR AEVKFEGDTL VNRIELKGID FKEDGNILGH KLEYNYNSHN DATA SEQUENCE VYITADKQKN GIKANFKIRH NIEDGGVQLA DHYQQNTPIG DGPVLLPDNH DATA SEQUENCE YLSYQSALSK DPNEKRDHMV LLEFVTAAGI T 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.265 176.300 -0.058 0.000 1.140 0 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 0 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 1 V N 2.418 122.292 119.914 -0.067 0.000 2.255 1 V HA -0.199 3.921 4.120 0.000 0.000 0.247 1 V C 2.874 178.943 176.094 -0.041 0.000 1.051 1 V CA 3.746 66.003 62.300 -0.072 0.000 1.018 1 V CB -1.527 30.250 31.823 -0.076 0.000 0.641 1 V HN 0.907 nan 8.190 nan 0.000 0.445 2 S N 0.112 115.794 115.700 -0.029 0.000 2.382 2 S HA -0.297 4.173 4.470 0.000 0.000 0.228 2 S C 2.005 176.601 174.600 -0.007 0.000 1.027 2 S CA 1.858 60.050 58.200 -0.014 0.000 0.991 2 S CB -0.480 62.711 63.200 -0.015 0.000 0.823 2 S HN 0.627 nan 8.310 nan 0.000 0.469 3 K N 1.577 121.968 120.400 -0.015 0.000 2.026 3 K HA -0.066 4.254 4.320 0.000 0.000 0.208 3 K C 2.321 178.928 176.600 0.011 0.000 1.048 3 K CA 1.508 57.786 56.287 -0.014 0.000 0.929 3 K CB -0.944 31.542 32.500 -0.023 0.000 0.713 3 K HN 0.476 nan 8.250 nan 0.000 0.439 4 G N 0.419 109.235 108.800 0.026 0.000 2.394 4 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 4 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 4 G C 1.263 176.272 174.900 0.182 0.000 1.165 4 G CA 0.586 45.748 45.100 0.104 0.000 0.784 4 G HN 0.295 nan 8.290 nan 0.000 0.535 5 E N 0.252 120.504 120.200 0.087 0.000 2.118 5 E HA -0.089 4.261 4.350 0.000 0.000 0.195 5 E C 2.300 178.976 176.600 0.127 0.000 0.992 5 E CA 1.120 57.583 56.400 0.105 0.000 0.804 5 E CB -0.122 29.605 29.700 0.045 0.000 0.741 5 E HN 0.478 nan 8.360 nan 0.000 0.458 6 E N 0.129 120.370 120.200 0.068 0.000 2.051 6 E HA -0.105 4.245 4.350 0.000 0.000 0.192 6 E C 1.865 178.459 176.600 -0.010 0.000 0.991 6 E CA 1.000 57.413 56.400 0.023 0.000 0.799 6 E CB -0.299 29.390 29.700 -0.017 0.000 0.748 6 E HN 0.271 nan 8.360 nan 0.000 0.449 7 L N -0.705 120.492 121.223 -0.044 0.000 2.265 7 L HA -0.113 4.227 4.340 0.000 0.000 0.215 7 L C 1.018 177.681 176.870 -0.345 0.000 1.117 7 L CA 0.744 55.405 54.840 -0.299 0.000 0.782 7 L CB -0.154 41.642 42.059 -0.439 0.000 0.914 7 L HN 0.146 nan 8.230 nan 0.000 0.441 8 F N -1.611 118.370 119.950 0.052 0.000 2.668 8 F HA 0.067 4.595 4.527 0.000 0.000 0.301 8 F C 2.173 178.053 175.800 0.133 0.000 1.106 8 F CA 0.159 58.243 58.000 0.141 0.000 1.289 8 F CB -0.579 38.493 39.000 0.120 0.000 1.006 8 F HN -0.005 nan 8.300 nan 0.000 0.535 9 T N -2.260 112.409 114.554 0.192 0.000 2.685 9 T HA -0.080 4.270 4.350 0.000 0.000 0.268 9 T C 1.530 176.324 174.700 0.157 0.000 1.034 9 T CA 1.491 63.678 62.100 0.146 0.000 1.149 9 T CB -0.561 68.355 68.868 0.079 0.000 0.860 9 T HN 0.299 nan 8.240 nan 0.000 0.449 10 G N 0.393 109.284 108.800 0.152 0.000 3.247 10 G HA2 0.555 4.515 3.960 0.000 0.000 0.163 10 G HA3 0.555 4.515 3.960 0.000 0.000 0.163 10 G C -0.972 174.035 174.900 0.178 0.000 1.206 10 G CA -0.402 44.786 45.100 0.148 0.000 0.918 10 G HN 0.313 nan 8.290 nan 0.000 0.625 11 V N 0.580 120.569 119.914 0.125 0.000 2.432 11 V HA 0.483 4.603 4.120 0.000 0.000 0.275 11 V C -0.301 175.864 176.094 0.118 0.000 1.043 11 V CA -0.416 61.947 62.300 0.105 0.000 0.925 11 V CB 1.209 33.056 31.823 0.041 0.000 0.985 11 V HN 0.316 nan 8.190 nan 0.000 0.466 12 V N 7.706 127.716 119.914 0.160 0.000 2.448 12 V HA 0.390 4.510 4.120 0.000 0.000 0.295 12 V C -2.371 173.777 176.094 0.091 0.000 1.025 12 V CA -2.093 60.322 62.300 0.191 0.000 0.859 12 V CB 2.034 34.094 31.823 0.395 0.000 0.988 12 V HN 0.734 nan 8.190 nan 0.000 0.431 13 P HA 0.359 nan 4.420 nan 0.000 0.271 13 P C -0.783 176.523 177.300 0.011 0.000 1.216 13 P CA 0.135 63.244 63.100 0.016 0.000 0.776 13 P CB 0.605 32.319 31.700 0.024 0.000 0.881 14 I N 2.474 123.032 120.570 -0.021 0.000 2.608 14 I HA 0.449 4.619 4.170 0.000 0.000 0.295 14 I C -0.787 175.322 176.117 -0.014 0.000 1.049 14 I CA -1.019 60.273 61.300 -0.012 0.000 1.063 14 I CB 2.054 40.039 38.000 -0.026 0.000 1.248 14 I HN 0.133 nan 8.210 nan 0.000 0.424 15 L N 7.070 128.288 121.223 -0.010 0.000 2.386 15 L HA 0.752 5.093 4.340 0.000 0.000 0.271 15 L C -1.283 175.593 176.870 0.009 0.000 0.993 15 L CA -0.496 54.343 54.840 -0.002 0.000 0.819 15 L CB 1.948 44.004 42.059 -0.006 0.000 1.294 15 L HN 0.326 nan 8.230 nan 0.000 0.414 16 V N 3.780 123.708 119.914 0.024 0.000 2.638 16 V HA 0.662 4.782 4.120 0.000 0.000 0.306 16 V C -0.894 175.228 176.094 0.047 0.000 1.052 16 V CA -0.535 61.789 62.300 0.040 0.000 0.885 16 V CB 1.934 33.791 31.823 0.058 0.000 0.999 16 V HN 0.799 nan 8.190 nan 0.000 0.424 17 E N 2.958 123.184 120.200 0.042 0.000 2.275 17 E HA 0.747 5.097 4.350 0.000 0.000 0.270 17 E C -1.598 175.021 176.600 0.031 0.000 0.882 17 E CA -0.307 56.115 56.400 0.037 0.000 0.758 17 E CB 2.341 32.052 29.700 0.019 0.000 1.195 17 E HN 0.668 nan 8.360 nan 0.000 0.419 18 L N 2.527 123.768 121.223 0.030 0.000 2.431 18 L HA 0.641 4.981 4.340 0.000 0.000 0.266 18 L C -1.697 175.119 176.870 -0.090 0.000 0.978 18 L CA -0.617 54.218 54.840 -0.009 0.000 0.822 18 L CB 1.807 43.889 42.059 0.039 0.000 1.310 18 L HN 0.433 nan 8.230 nan 0.000 0.409 19 D N 3.330 123.629 120.400 -0.170 0.000 2.502 19 D HA 0.709 5.349 4.640 0.000 0.000 0.249 19 D C -0.443 175.591 176.300 -0.444 0.000 1.092 19 D CA -0.002 53.827 54.000 -0.285 0.000 0.839 19 D CB 2.283 42.978 40.800 -0.174 0.000 1.264 19 D HN 0.763 nan 8.370 nan 0.000 0.511 20 G N 0.442 108.719 108.800 -0.872 0.000 2.680 20 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 20 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 20 G C -1.561 172.924 174.900 -0.693 0.000 1.355 20 G CA -0.504 44.059 45.100 -0.894 0.000 0.903 20 G HN 0.287 nan 8.290 nan 0.000 0.474 21 D N -0.120 120.111 120.400 -0.282 0.000 2.613 21 D HA 0.369 5.009 4.640 0.000 0.000 0.230 21 D C -1.342 175.011 176.300 0.088 0.000 1.365 21 D CA -0.170 53.798 54.000 -0.053 0.000 0.976 21 D CB 1.966 42.735 40.800 -0.053 0.000 1.415 21 D HN 0.170 nan 8.370 nan 0.000 0.589 22 V N 4.537 124.574 119.914 0.206 0.000 2.350 22 V HA 0.287 4.407 4.120 0.000 0.000 0.285 22 V C 0.477 176.738 176.094 0.278 0.000 1.014 22 V CA -0.716 61.718 62.300 0.224 0.000 0.831 22 V CB 1.166 33.046 31.823 0.096 0.000 1.000 22 V HN 0.667 nan 8.190 nan 0.000 0.433 23 N N 4.040 122.903 118.700 0.271 0.000 2.693 23 N HA -0.227 4.513 4.740 0.000 0.000 0.249 23 N C 1.129 176.697 175.510 0.097 0.000 1.119 23 N CA 2.010 55.195 53.050 0.226 0.000 0.717 23 N CB -1.004 37.660 38.487 0.296 0.000 1.071 23 N HN 1.403 nan 8.380 nan 0.000 0.555 24 G N -2.412 106.418 108.800 0.051 0.000 2.232 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 24 G C -0.258 174.563 174.900 -0.131 0.000 0.996 24 G CA 0.112 45.163 45.100 -0.081 0.000 0.626 24 G HN 0.642 nan 8.290 nan 0.000 0.509 25 H N 2.000 121.106 119.070 0.060 0.000 2.864 25 H HA 0.541 5.097 4.556 0.000 0.000 0.281 25 H C 0.527 175.939 175.328 0.141 0.000 1.093 25 H CA 0.238 56.334 56.048 0.080 0.000 1.453 25 H CB 0.662 30.461 29.762 0.062 0.000 1.462 25 H HN 0.252 nan 8.280 nan 0.000 0.480 26 K N 3.877 124.374 120.400 0.162 0.000 2.174 26 K HA 0.412 4.732 4.320 0.000 0.000 0.275 26 K C -0.718 175.981 176.600 0.165 0.000 1.015 26 K CA -0.505 55.821 56.287 0.066 0.000 0.933 26 K CB 0.990 33.484 32.500 -0.011 0.000 1.025 26 K HN 0.522 nan 8.250 nan 0.000 0.463 27 F N -2.292 117.638 119.950 -0.033 0.000 2.741 27 F HA 0.582 5.109 4.527 0.000 0.000 0.313 27 F C -1.248 174.524 175.800 -0.046 0.000 1.153 27 F CA -0.970 57.003 58.000 -0.045 0.000 0.931 27 F CB 1.382 40.331 39.000 -0.085 0.000 1.335 27 F HN 0.259 nan 8.300 nan 0.000 0.460 28 S N 0.746 116.528 115.700 0.137 0.000 2.546 28 S HA 0.813 5.283 4.470 0.000 0.000 0.274 28 S C -1.563 173.152 174.600 0.191 0.000 1.121 28 S CA -0.760 57.468 58.200 0.047 0.000 0.887 28 S CB 2.117 65.322 63.200 0.008 0.000 1.094 28 S HN 0.661 nan 8.310 nan 0.000 0.474 29 V N 1.847 121.861 119.914 0.167 0.000 2.656 29 V HA 0.808 4.928 4.120 0.000 0.000 0.307 29 V C -0.397 175.791 176.094 0.155 0.000 1.051 29 V CA -0.541 61.892 62.300 0.221 0.000 0.893 29 V CB 1.990 33.987 31.823 0.290 0.000 0.999 29 V HN 0.825 nan 8.190 nan 0.000 0.426 30 S N 2.515 118.308 115.700 0.155 0.000 2.538 30 S HA 0.912 5.382 4.470 0.000 0.000 0.288 30 S C -0.349 174.311 174.600 0.099 0.000 1.108 30 S CA 0.133 58.394 58.200 0.103 0.000 0.971 30 S CB 1.645 64.889 63.200 0.073 0.000 1.041 30 S HN 1.301 nan 8.310 nan 0.000 0.483 31 G N 2.506 111.349 108.800 0.072 0.000 2.690 31 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 31 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 31 G C -2.018 172.895 174.900 0.021 0.000 1.399 31 G CA -0.862 44.268 45.100 0.050 0.000 0.890 31 G HN 0.674 nan 8.290 nan 0.000 0.485 32 E N -0.826 119.375 120.200 0.002 0.000 2.416 32 E HA 0.891 5.242 4.350 0.000 0.000 0.273 32 E C 0.266 176.845 176.600 -0.035 0.000 0.935 32 E CA -0.497 55.894 56.400 -0.014 0.000 0.784 32 E CB 1.858 31.549 29.700 -0.014 0.000 1.301 32 E HN 1.367 nan 8.360 nan 0.000 0.454 33 G N -0.215 108.555 108.800 -0.050 0.000 2.392 33 G HA2 0.507 4.467 3.960 0.000 0.000 0.260 33 G HA3 0.507 4.467 3.960 0.000 0.000 0.260 33 G C -1.643 173.195 174.900 -0.103 0.000 1.226 33 G CA -0.232 44.819 45.100 -0.081 0.000 0.913 33 G HN 0.857 nan 8.290 nan 0.000 0.483 34 E N -1.473 118.628 120.200 -0.165 0.000 2.401 34 E HA 0.601 4.951 4.350 0.000 0.000 0.280 34 E C -0.596 175.773 176.600 -0.385 0.000 1.039 34 E CA -0.853 55.424 56.400 -0.205 0.000 0.814 34 E CB 1.680 31.308 29.700 -0.120 0.000 1.275 34 E HN 1.395 nan 8.360 nan 0.000 0.448 35 G N 0.283 108.761 108.800 -0.538 0.000 2.612 35 G HA2 0.494 4.454 3.960 0.000 0.000 0.298 35 G HA3 0.494 4.454 3.960 0.000 0.000 0.298 35 G C -1.721 173.058 174.900 -0.201 0.000 1.336 35 G CA -0.491 44.110 45.100 -0.831 0.000 0.953 35 G HN 0.447 nan 8.290 nan 0.000 0.482 36 D N 0.936 121.337 120.400 0.002 0.000 2.346 36 D HA 0.435 5.075 4.640 0.000 0.000 0.255 36 D C 1.106 177.614 176.300 0.346 0.000 1.276 36 D CA -0.110 54.029 54.000 0.232 0.000 0.941 36 D CB 1.336 42.230 40.800 0.157 0.000 1.199 36 D HN 0.392 nan 8.370 nan 0.000 0.537 37 A N 2.481 125.587 122.820 0.478 0.000 2.070 37 A HA -0.110 4.210 4.320 0.000 0.000 0.220 37 A C 1.931 179.658 177.584 0.238 0.000 1.159 37 A CA 1.477 53.728 52.037 0.356 0.000 0.656 37 A CB -0.311 18.861 19.000 0.285 0.000 0.800 37 A HN 0.547 nan 8.150 nan 0.000 0.453 38 T N -1.430 113.276 114.554 0.254 0.000 2.833 38 T HA -0.135 4.215 4.350 0.000 0.000 0.269 38 T C 0.931 175.626 174.700 -0.008 0.000 1.054 38 T CA 1.630 63.801 62.100 0.119 0.000 1.135 38 T CB -0.347 68.612 68.868 0.151 0.000 0.869 38 T HN 0.640 nan 8.240 nan 0.000 0.466 39 Y N 0.042 120.411 120.300 0.114 0.000 2.584 39 Y HA 0.439 4.990 4.550 0.000 0.000 0.254 39 Y C 1.590 177.578 175.900 0.148 0.000 1.177 39 Y CA -0.881 57.289 58.100 0.116 0.000 1.216 39 Y CB -0.029 38.512 38.460 0.135 0.000 1.172 39 Y HN 0.219 nan 8.280 nan 0.000 0.529 40 G N 1.660 110.602 108.800 0.237 0.000 2.390 40 G HA2 -0.348 3.613 3.960 0.000 0.000 0.299 40 G HA3 -0.348 3.613 3.960 0.000 0.000 0.299 40 G C 0.154 175.168 174.900 0.190 0.000 1.002 40 G CA 0.735 45.936 45.100 0.168 0.000 0.979 40 G HN 0.380 nan 8.290 nan 0.000 0.513 41 K N -0.730 119.763 120.400 0.154 0.000 2.328 41 K HA 0.869 5.189 4.320 0.000 0.000 0.246 41 K C -0.667 175.813 176.600 -0.201 0.000 0.955 41 K CA -1.204 55.039 56.287 -0.072 0.000 0.817 41 K CB 1.587 34.074 32.500 -0.021 0.000 1.208 41 K HN 0.459 nan 8.250 nan 0.000 0.432 42 L N 1.294 122.317 121.223 -0.334 0.000 2.513 42 L HA 0.545 4.885 4.340 0.000 0.000 0.261 42 L C -1.847 174.836 176.870 -0.312 0.000 0.945 42 L CA -0.194 54.435 54.840 -0.352 0.000 0.848 42 L CB 2.577 44.461 42.059 -0.293 0.000 1.334 42 L HN 0.684 nan 8.230 nan 0.000 0.407 43 T N 5.200 119.594 114.554 -0.268 0.000 2.921 43 T HA 0.693 5.043 4.350 0.000 0.000 0.297 43 T C -0.910 173.697 174.700 -0.155 0.000 1.013 43 T CA -0.417 61.561 62.100 -0.203 0.000 0.990 43 T CB 1.686 70.445 68.868 -0.182 0.000 1.023 43 T HN 0.476 nan 8.240 nan 0.000 0.447 44 L N 1.949 123.102 121.223 -0.118 0.000 2.424 44 L HA 0.646 4.986 4.340 0.000 0.000 0.258 44 L C -0.574 176.259 176.870 -0.062 0.000 0.995 44 L CA -1.045 53.746 54.840 -0.080 0.000 0.821 44 L CB 2.727 44.752 42.059 -0.058 0.000 1.383 44 L HN 0.413 nan 8.230 nan 0.000 0.410 45 K N 2.769 123.144 120.400 -0.042 0.000 2.483 45 K HA 0.644 4.964 4.320 0.000 0.000 0.256 45 K C -1.744 174.850 176.600 -0.011 0.000 0.961 45 K CA -0.470 55.799 56.287 -0.029 0.000 0.873 45 K CB 1.018 33.500 32.500 -0.031 0.000 1.107 45 K HN 0.494 nan 8.250 nan 0.000 0.432 46 L N 5.964 127.170 121.223 -0.028 0.000 2.307 46 L HA 0.560 4.900 4.340 0.000 0.000 0.284 46 L C -0.384 176.528 176.870 0.070 0.000 1.023 46 L CA -0.796 54.071 54.840 0.045 0.000 0.810 46 L CB 1.472 43.596 42.059 0.107 0.000 1.231 46 L HN 0.508 nan 8.230 nan 0.000 0.423 47 I N 1.743 122.438 120.570 0.209 0.000 2.569 47 I HA 0.284 4.454 4.170 0.000 0.000 0.296 47 I C -0.481 175.870 176.117 0.390 0.000 1.028 47 I CA -0.604 60.868 61.300 0.286 0.000 1.082 47 I CB 2.284 40.374 38.000 0.149 0.000 1.264 47 I HN 0.575 nan 8.210 nan 0.000 0.429 48 C N 4.621 124.196 119.300 0.458 0.000 2.373 48 C HA 0.271 4.731 4.460 0.000 0.000 0.354 48 C C 1.725 176.832 174.990 0.195 0.000 1.249 48 C CA -0.157 59.039 59.018 0.296 0.000 1.784 48 C CB -0.553 27.306 27.740 0.199 0.000 2.408 48 C HN 0.970 nan 8.230 nan 0.000 0.542 49 T N 0.635 115.281 114.554 0.155 0.000 3.129 49 T HA -0.021 4.329 4.350 0.000 0.000 0.251 49 T C 1.106 175.857 174.700 0.086 0.000 1.117 49 T CA 1.024 63.187 62.100 0.105 0.000 1.034 49 T CB -0.385 68.533 68.868 0.083 0.000 0.968 49 T HN 0.848 nan 8.240 nan 0.000 0.526 50 T N -2.169 112.445 114.554 0.099 0.000 3.092 50 T HA 0.627 4.977 4.350 0.000 0.000 0.258 50 T C 1.253 175.995 174.700 0.069 0.000 1.031 50 T CA 0.122 62.271 62.100 0.082 0.000 0.925 50 T CB 0.121 69.050 68.868 0.103 0.000 1.036 50 T HN 0.811 nan 8.240 nan 0.000 0.544 51 G N 1.858 110.700 108.800 0.070 0.000 2.545 51 G HA2 -0.078 3.883 3.960 0.000 0.000 0.211 51 G HA3 -0.078 3.883 3.960 0.000 0.000 0.211 51 G C -1.267 173.659 174.900 0.043 0.000 1.167 51 G CA -0.899 44.232 45.100 0.052 0.000 1.151 51 G HN 0.515 nan 8.290 nan 0.000 0.581 52 K N 0.326 120.729 120.400 0.004 0.000 2.249 52 K HA 0.538 4.858 4.320 0.000 0.000 0.280 52 K C -0.199 176.325 176.600 -0.127 0.000 1.033 52 K CA -0.574 55.689 56.287 -0.040 0.000 0.946 52 K CB 1.786 34.246 32.500 -0.066 0.000 1.005 52 K HN 0.414 nan 8.250 nan 0.000 0.469 53 L N 6.239 127.320 121.223 -0.237 0.000 2.410 53 L HA 0.096 4.436 4.340 0.000 0.000 0.273 53 L C -1.454 175.164 176.870 -0.420 0.000 1.144 53 L CA -1.256 53.270 54.840 -0.523 0.000 0.863 53 L CB 0.695 42.181 42.059 -0.956 0.000 1.140 53 L HN 0.571 nan 8.230 nan 0.000 0.463 54 P HA -0.050 nan 4.420 nan 0.000 0.233 54 P C -0.160 176.903 177.300 -0.396 0.000 1.167 54 P CA 0.731 63.612 63.100 -0.365 0.000 0.770 54 P CB 0.048 31.515 31.700 -0.388 0.000 0.837 55 V N -5.402 114.161 119.914 -0.585 0.000 3.074 55 V HA 0.674 4.794 4.120 0.000 0.000 0.314 55 V C -3.160 172.592 176.094 -0.570 0.000 1.117 55 V CA -3.430 58.459 62.300 -0.685 0.000 1.014 55 V CB 1.294 32.762 31.823 -0.591 0.000 1.057 55 V HN -0.343 nan 8.190 nan 0.000 0.438 56 P HA 0.145 nan 4.420 nan 0.000 0.268 56 P C -0.131 177.120 177.300 -0.082 0.000 1.204 56 P CA 0.359 63.343 63.100 -0.193 0.000 0.768 56 P CB 0.326 31.925 31.700 -0.168 0.000 0.842 57 W N 4.632 125.971 121.300 0.065 0.000 2.321 57 W HA -0.144 4.516 4.660 0.000 0.000 0.306 57 W C -0.667 175.928 176.519 0.127 0.000 1.217 57 W CA 1.406 58.815 57.345 0.107 0.000 1.257 57 W CB -2.259 27.343 29.460 0.236 0.000 1.145 57 W HN 0.567 nan 8.180 nan 0.000 0.509 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.583 179.116 177.300 0.389 0.000 1.146 58 P CA 2.728 66.055 63.100 0.379 0.000 0.808 58 P CB -0.503 31.375 31.700 0.297 0.000 0.779 59 T N -3.878 110.778 114.554 0.170 0.000 3.072 59 T HA -0.012 4.338 4.350 0.000 0.000 0.266 59 T C 1.382 176.382 174.700 0.501 0.000 1.127 59 T CA 0.816 63.095 62.100 0.299 0.000 1.107 59 T CB -0.878 68.065 68.868 0.124 0.000 0.910 59 T HN 0.089 nan 8.240 nan 0.000 0.513 60 L N 0.154 121.589 121.223 0.352 0.000 2.693 60 L HA 0.287 4.627 4.340 0.000 0.000 0.235 60 L C 2.327 179.371 176.870 0.290 0.000 1.127 60 L CA -0.163 54.859 54.840 0.303 0.000 0.914 60 L CB 0.026 42.201 42.059 0.194 0.000 1.193 60 L HN 0.097 nan 8.230 nan 0.000 0.502 61 V N 0.737 120.824 119.914 0.289 0.000 2.252 61 V HA -0.332 3.788 4.120 0.000 0.000 0.249 61 V C 2.781 178.921 176.094 0.077 0.000 1.056 61 V CA 2.842 65.201 62.300 0.098 0.000 1.022 61 V CB -0.852 30.855 31.823 -0.193 0.000 0.641 61 V HN 0.682 nan 8.190 nan 0.000 0.445 62 T N -3.436 111.233 114.554 0.192 0.000 2.915 62 T HA -0.171 4.179 4.350 0.000 0.000 0.269 62 T C 1.677 176.502 174.700 0.207 0.000 1.071 62 T CA 1.859 64.062 62.100 0.172 0.000 1.132 62 T CB -0.498 68.569 68.868 0.332 0.000 0.878 62 T HN 0.478 nan 8.240 nan 0.000 0.479 63 T N 1.743 116.441 114.554 0.239 0.000 2.894 63 T HA 0.316 4.666 4.350 0.000 0.000 0.258 63 T C 0.915 175.709 174.700 0.155 0.000 1.043 63 T CA 0.330 62.550 62.100 0.201 0.000 1.141 63 T CB -0.263 68.718 68.868 0.188 0.000 0.873 63 T HN 0.307 nan 8.240 nan 0.000 0.449 69 Q N -0.161 119.623 119.800 -0.028 0.000 2.500 69 Q HA -0.117 4.223 4.340 0.000 0.000 0.213 69 Q C 1.924 177.633 176.000 -0.485 0.000 0.974 69 Q CA 1.475 57.054 55.803 -0.372 0.000 0.918 69 Q CB -0.023 28.147 28.738 -0.947 0.000 0.980 69 Q HN 0.924 nan 8.270 nan 0.000 0.505 70 C N -1.688 117.462 119.300 -0.250 0.000 2.500 70 C HA 0.094 4.554 4.460 0.000 0.000 0.273 70 C C 1.558 176.183 174.990 -0.608 0.000 1.428 70 C CA -0.470 58.341 59.018 -0.344 0.000 1.766 70 C CB -1.310 26.245 27.740 -0.308 0.000 1.817 70 C HN 0.215 nan 8.230 nan 0.000 0.543 71 F N 1.967 121.848 119.950 -0.114 0.000 2.732 71 F HA 0.470 4.997 4.527 0.000 0.000 0.303 71 F C 1.745 177.513 175.800 -0.053 0.000 1.110 71 F CA -0.137 57.834 58.000 -0.049 0.000 1.355 71 F CB -0.686 38.335 39.000 0.035 0.000 1.081 71 F HN 0.203 nan 8.300 nan 0.000 0.565 72 A N 0.962 123.806 122.820 0.040 0.000 2.483 72 A HA 0.203 4.524 4.320 0.000 0.000 0.238 72 A C 0.777 178.405 177.584 0.074 0.000 1.070 72 A CA -0.304 51.730 52.037 -0.006 0.000 0.770 72 A CB 0.221 19.209 19.000 -0.019 0.000 1.008 72 A HN 0.177 nan 8.150 nan 0.000 0.497 73 R N 2.047 122.541 120.500 -0.011 0.000 2.230 73 R HA 0.239 4.579 4.340 0.000 0.000 0.337 73 R C -1.843 174.429 176.300 -0.047 0.000 1.063 73 R CA -0.037 56.075 56.100 0.021 0.000 0.935 73 R CB -0.160 30.141 30.300 0.002 0.000 1.121 73 R HN 0.670 nan 8.270 nan 0.000 0.486 74 Y N 5.740 126.005 120.300 -0.058 0.000 2.350 74 Y HA 0.307 4.857 4.550 0.000 0.000 0.340 74 Y C -1.591 174.251 175.900 -0.098 0.000 1.006 74 Y CA -1.994 56.053 58.100 -0.088 0.000 1.166 74 Y CB 1.168 39.577 38.460 -0.084 0.000 1.168 74 Y HN 0.494 nan 8.280 nan 0.000 0.502 75 P HA -0.016 nan 4.420 nan 0.000 0.270 75 P C 0.368 177.669 177.300 0.002 0.000 1.223 75 P CA -0.028 63.067 63.100 -0.008 0.000 0.785 75 P CB 0.907 32.610 31.700 0.005 0.000 0.923 76 D N 0.670 121.116 120.400 0.076 0.000 2.133 76 D HA -0.233 4.407 4.640 0.000 0.000 0.192 76 D C 1.524 177.868 176.300 0.074 0.000 1.001 76 D CA 1.694 55.736 54.000 0.070 0.000 0.844 76 D CB -0.573 40.276 40.800 0.081 0.000 0.944 76 D HN 0.649 nan 8.370 nan 0.000 0.447 77 H N -0.482 118.600 119.070 0.020 0.000 2.561 77 H HA 0.078 4.634 4.556 0.000 0.000 0.278 77 H C 1.442 176.809 175.328 0.065 0.000 1.014 77 H CA 0.450 56.514 56.048 0.027 0.000 1.211 77 H CB -0.345 29.432 29.762 0.025 0.000 1.365 77 H HN 0.220 nan 8.280 nan 0.000 0.594 78 M N 0.157 119.577 119.600 -0.301 0.000 2.313 78 M HA 0.144 4.624 4.480 0.000 0.000 0.273 78 M C 1.506 177.818 176.300 0.020 0.000 1.049 78 M CA -0.067 55.179 55.300 -0.089 0.000 1.004 78 M CB 0.659 33.142 32.600 -0.195 0.000 1.461 78 M HN 0.019 nan 8.290 nan 0.000 0.514 79 K N 0.761 121.122 120.400 -0.063 0.000 2.211 79 K HA -0.178 4.142 4.320 0.000 0.000 0.204 79 K C 1.467 177.909 176.600 -0.263 0.000 1.047 79 K CA 1.219 57.416 56.287 -0.149 0.000 0.935 79 K CB -0.073 32.371 32.500 -0.093 0.000 0.728 79 K HN 0.368 nan 8.250 nan 0.000 0.452 80 Q N -0.243 119.369 119.800 -0.313 0.000 2.500 80 Q HA -0.079 4.261 4.340 0.000 0.000 0.213 80 Q C 0.866 176.572 176.000 -0.489 0.000 0.974 80 Q CA 1.008 56.574 55.803 -0.395 0.000 0.918 80 Q CB -0.072 28.397 28.738 -0.447 0.000 0.980 80 Q HN 0.412 nan 8.270 nan 0.000 0.505 81 H N -0.527 118.418 119.070 -0.209 0.000 2.586 81 H HA 0.133 4.689 4.556 0.000 0.000 0.273 81 H C -0.192 174.933 175.328 -0.338 0.000 0.997 81 H CA -0.052 55.866 56.048 -0.215 0.000 1.177 81 H CB 0.500 30.105 29.762 -0.262 0.000 1.471 81 H HN 0.177 nan 8.280 nan 0.000 0.538 82 D N 1.097 121.164 120.400 -0.554 0.000 2.470 82 D HA -0.068 4.572 4.640 0.000 0.000 0.226 82 D C 1.009 177.105 176.300 -0.339 0.000 1.196 82 D CA -0.368 53.152 54.000 -0.800 0.000 0.979 82 D CB -0.358 39.836 40.800 -1.010 0.000 1.059 82 D HN 0.100 nan 8.370 nan 0.000 0.515 83 F N 3.699 123.399 119.950 -0.416 0.000 2.146 83 F HA -0.121 4.406 4.527 0.000 0.000 0.298 83 F C 1.312 176.895 175.800 -0.363 0.000 1.096 83 F CA 1.272 59.019 58.000 -0.423 0.000 1.275 83 F CB -0.315 38.340 39.000 -0.575 0.000 1.008 83 F HN 0.234 nan 8.300 nan 0.000 0.480 84 F N 1.132 120.921 119.950 -0.269 0.000 2.065 84 F HA -0.224 4.303 4.527 0.000 0.000 0.298 84 F C 2.429 178.105 175.800 -0.206 0.000 1.112 84 F CA 1.939 59.764 58.000 -0.292 0.000 1.212 84 F CB -0.966 38.005 39.000 -0.049 0.000 0.975 84 F HN -0.136 nan 8.300 nan 0.000 0.476 85 K N 0.231 120.575 120.400 -0.093 0.000 2.155 85 K HA -0.098 4.222 4.320 0.000 0.000 0.203 85 K C 2.250 178.819 176.600 -0.052 0.000 1.052 85 K CA 1.386 57.599 56.287 -0.124 0.000 0.948 85 K CB -0.365 31.970 32.500 -0.275 0.000 0.728 85 K HN 0.322 nan 8.250 nan 0.000 0.448 86 S N 0.719 116.313 115.700 -0.176 0.000 2.447 86 S HA -0.056 4.414 4.470 0.000 0.000 0.233 86 S C 2.040 176.546 174.600 -0.156 0.000 1.006 86 S CA 0.873 58.980 58.200 -0.154 0.000 0.957 86 S CB -0.044 63.052 63.200 -0.174 0.000 0.773 86 S HN 0.259 nan 8.310 nan 0.000 0.507 87 A N 0.957 123.625 122.820 -0.254 0.000 2.178 87 A HA 0.420 4.740 4.320 0.000 0.000 0.211 87 A C 1.024 178.622 177.584 0.024 0.000 1.157 87 A CA 0.099 52.036 52.037 -0.167 0.000 0.780 87 A CB -0.299 18.508 19.000 -0.321 0.000 0.828 87 A HN 0.467 nan 8.150 nan 0.000 0.476 88 M N 0.094 119.752 119.600 0.098 0.000 2.247 88 M HA 0.206 4.686 4.480 0.000 0.000 0.326 88 M C -1.506 174.843 176.300 0.081 0.000 1.134 88 M CA -2.395 53.016 55.300 0.185 0.000 1.136 88 M CB 0.022 32.872 32.600 0.417 0.000 1.454 88 M HN -0.006 nan 8.290 nan 0.000 0.467 89 P HA -0.050 nan 4.420 nan 0.000 0.235 89 P C 0.878 178.258 177.300 0.133 0.000 1.177 89 P CA 0.799 63.984 63.100 0.141 0.000 0.785 89 P CB 0.308 31.998 31.700 -0.017 0.000 0.885 90 E N 0.755 120.997 120.200 0.070 0.000 2.086 90 E HA -0.145 4.205 4.350 0.000 0.000 0.205 90 E C 1.325 177.953 176.600 0.047 0.000 1.027 90 E CA 2.032 58.465 56.400 0.054 0.000 0.830 90 E CB -0.708 29.021 29.700 0.048 0.000 0.751 90 E HN 0.349 nan 8.360 nan 0.000 0.456 91 G N -0.642 108.187 108.800 0.048 0.000 2.549 91 G HA2 -0.127 3.833 3.960 0.000 0.000 0.404 91 G HA3 -0.127 3.833 3.960 0.000 0.000 0.404 91 G C -1.039 173.891 174.900 0.049 0.000 1.292 91 G CA -0.235 44.838 45.100 -0.046 0.000 0.935 91 G HN 0.291 nan 8.290 nan 0.000 0.512 92 Y N -3.382 116.982 120.300 0.106 0.000 2.609 92 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 92 Y C -0.239 175.760 175.900 0.165 0.000 1.129 92 Y CA -1.532 56.664 58.100 0.160 0.000 1.040 92 Y CB 0.877 39.486 38.460 0.249 0.000 1.310 92 Y HN 0.801 nan 8.280 nan 0.000 0.460 93 V N 2.559 122.706 119.914 0.388 0.000 2.509 93 V HA 0.384 4.504 4.120 0.000 0.000 0.284 93 V C -0.492 175.839 176.094 0.395 0.000 1.047 93 V CA -0.476 61.994 62.300 0.284 0.000 0.952 93 V CB 1.364 33.301 31.823 0.190 0.000 0.988 93 V HN 0.829 nan 8.190 nan 0.000 0.469 94 Q N 3.471 123.473 119.800 0.336 0.000 2.339 94 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 94 Q C -0.900 175.232 176.000 0.220 0.000 1.027 94 Q CA -0.425 55.578 55.803 0.333 0.000 0.759 94 Q CB 1.404 30.389 28.738 0.411 0.000 1.244 94 Q HN 0.810 nan 8.270 nan 0.000 0.464 95 E N 3.092 123.403 120.200 0.184 0.000 2.195 95 E HA 0.578 4.928 4.350 0.000 0.000 0.271 95 E C -0.904 175.778 176.600 0.135 0.000 0.923 95 E CA -0.754 55.729 56.400 0.138 0.000 0.790 95 E CB 1.949 31.716 29.700 0.111 0.000 1.155 95 E HN 0.433 nan 8.360 nan 0.000 0.402 96 R N 0.787 121.354 120.500 0.111 0.000 2.799 96 R HA 0.531 4.871 4.340 0.000 0.000 0.270 96 R C -1.202 175.122 176.300 0.040 0.000 1.010 96 R CA -0.823 55.333 56.100 0.093 0.000 0.916 96 R CB 2.513 32.874 30.300 0.103 0.000 1.228 96 R HN 0.394 nan 8.270 nan 0.000 0.469 97 T N 2.040 116.597 114.554 0.005 0.000 2.879 97 T HA 0.511 4.861 4.350 0.000 0.000 0.290 97 T C -0.478 174.086 174.700 -0.227 0.000 0.993 97 T CA -0.495 61.526 62.100 -0.131 0.000 0.975 97 T CB 1.010 69.798 68.868 -0.132 0.000 0.981 97 T HN 0.304 nan 8.240 nan 0.000 0.439 98 I N 3.539 123.880 120.570 -0.382 0.000 2.382 98 I HA 0.414 4.584 4.170 0.000 0.000 0.286 98 I C -0.978 174.790 176.117 -0.582 0.000 1.002 98 I CA -0.757 60.211 61.300 -0.553 0.000 1.135 98 I CB 1.135 38.737 38.000 -0.663 0.000 1.288 98 I HN 0.541 nan 8.210 nan 0.000 0.448 99 F N 6.140 125.916 119.950 -0.292 0.000 2.350 99 F HA 0.385 4.912 4.527 0.000 0.000 0.365 99 F C -0.073 175.576 175.800 -0.252 0.000 1.122 99 F CA -0.419 57.473 58.000 -0.180 0.000 1.139 99 F CB 0.396 39.353 39.000 -0.071 0.000 1.220 99 F HN 0.231 nan 8.300 nan 0.000 0.499 100 F N 3.779 123.729 119.950 -0.000 0.000 2.421 100 F HA 0.228 4.755 4.527 0.000 0.000 0.358 100 F C 0.930 176.751 175.800 0.035 0.000 1.115 100 F CA -0.845 57.169 58.000 0.023 0.000 1.160 100 F CB 0.448 39.459 39.000 0.019 0.000 1.123 100 F HN 0.219 nan 8.300 nan 0.000 0.508 101 K N 4.190 124.698 120.400 0.181 0.000 2.477 101 K HA -0.145 4.175 4.320 0.000 0.000 0.275 101 K C 0.122 176.786 176.600 0.106 0.000 1.054 101 K CA 0.886 57.243 56.287 0.117 0.000 1.135 101 K CB -0.011 32.543 32.500 0.090 0.000 0.854 101 K HN 0.695 nan 8.250 nan 0.000 0.484 102 D N 1.614 122.053 120.400 0.065 0.000 2.870 102 D HA -0.207 4.434 4.640 0.000 0.000 0.228 102 D C -0.018 176.302 176.300 0.034 0.000 1.147 102 D CA 1.318 55.342 54.000 0.041 0.000 0.757 102 D CB -0.407 40.417 40.800 0.040 0.000 1.091 102 D HN 0.639 nan 8.370 nan 0.000 0.429 103 D N -2.187 118.227 120.400 0.022 0.000 3.103 103 D HA 0.520 5.160 4.640 0.000 0.000 0.337 103 D C 0.700 176.846 176.300 -0.255 0.000 1.356 103 D CA 0.238 54.206 54.000 -0.053 0.000 0.951 103 D CB 0.474 41.303 40.800 0.048 0.000 1.438 103 D HN 0.009 nan 8.370 nan 0.000 0.562 104 G N -0.646 107.683 108.800 -0.785 0.000 2.570 104 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 104 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 104 G C -0.344 173.982 174.900 -0.957 0.000 1.346 104 G CA -0.038 44.209 45.100 -1.422 0.000 1.034 104 G HN 0.676 nan 8.290 nan 0.000 0.512 105 N N -3.084 115.187 118.700 -0.716 0.000 2.329 105 N HA 0.474 5.214 4.740 0.000 0.000 0.282 105 N C -1.813 173.796 175.510 0.164 0.000 1.198 105 N CA -0.849 52.084 53.050 -0.196 0.000 0.790 105 N CB 1.447 39.677 38.487 -0.428 0.000 1.579 105 N HN 0.343 nan 8.380 nan 0.000 0.475 106 Y N -0.044 120.365 120.300 0.180 0.000 2.457 106 Y HA 0.585 5.135 4.550 0.000 0.000 0.333 106 Y C -0.021 175.864 175.900 -0.025 0.000 1.119 106 Y CA -1.018 57.184 58.100 0.169 0.000 1.143 106 Y CB 1.756 40.365 38.460 0.248 0.000 1.230 106 Y HN 0.438 nan 8.280 nan 0.000 0.469 107 K N 1.291 121.790 120.400 0.166 0.000 2.471 107 K HA 0.544 4.864 4.320 0.000 0.000 0.252 107 K C -0.949 175.689 176.600 0.063 0.000 0.938 107 K CA -0.646 55.674 56.287 0.055 0.000 0.796 107 K CB 2.138 34.648 32.500 0.017 0.000 1.161 107 K HN 0.805 nan 8.250 nan 0.000 0.425 108 T N -0.161 114.432 114.554 0.064 0.000 2.916 108 T HA 0.591 4.941 4.350 0.000 0.000 0.292 108 T C -0.799 173.942 174.700 0.069 0.000 1.055 108 T CA -1.007 61.130 62.100 0.061 0.000 1.009 108 T CB 2.095 71.014 68.868 0.085 0.000 1.118 108 T HN 0.591 nan 8.240 nan 0.000 0.497 109 R N 0.856 121.392 120.500 0.060 0.000 2.515 109 R HA 0.710 5.050 4.340 0.000 0.000 0.291 109 R C -1.629 174.714 176.300 0.071 0.000 1.046 109 R CA -0.571 55.572 56.100 0.072 0.000 0.914 109 R CB 1.534 31.866 30.300 0.053 0.000 1.191 109 R HN 1.070 nan 8.270 nan 0.000 0.435 110 A N 3.454 126.333 122.820 0.098 0.000 2.498 110 A HA 0.577 4.897 4.320 0.000 0.000 0.298 110 A C -1.355 176.279 177.584 0.084 0.000 1.075 110 A CA -0.753 51.335 52.037 0.086 0.000 0.714 110 A CB 1.909 20.973 19.000 0.105 0.000 1.299 110 A HN 0.765 nan 8.150 nan 0.000 0.407 111 E N 0.270 120.492 120.200 0.037 0.000 2.191 111 E HA 0.470 4.820 4.350 0.000 0.000 0.263 111 E C -1.527 175.031 176.600 -0.070 0.000 0.881 111 E CA -0.622 55.776 56.400 -0.002 0.000 0.757 111 E CB 2.368 32.071 29.700 0.005 0.000 1.147 111 E HN 0.539 nan 8.360 nan 0.000 0.414 112 V N 3.632 123.425 119.914 -0.202 0.000 2.487 112 V HA 0.738 4.858 4.120 0.000 0.000 0.298 112 V C -1.602 174.281 176.094 -0.352 0.000 1.028 112 V CA -0.226 61.903 62.300 -0.284 0.000 0.860 112 V CB 1.009 32.629 31.823 -0.338 0.000 0.991 112 V HN 0.721 nan 8.190 nan 0.000 0.427 113 K N 4.876 125.144 120.400 -0.220 0.000 2.735 113 K HA 0.551 4.871 4.320 0.000 0.000 0.295 113 K C -1.459 175.062 176.600 -0.131 0.000 1.052 113 K CA -0.643 55.569 56.287 -0.126 0.000 0.853 113 K CB 0.238 32.713 32.500 -0.042 0.000 1.535 113 K HN 0.347 nan 8.250 nan 0.000 0.383 114 F N 1.188 121.103 119.950 -0.059 0.000 2.375 114 F HA 0.382 4.909 4.527 0.000 0.000 0.333 114 F C 0.133 175.909 175.800 -0.040 0.000 1.104 114 F CA 0.230 58.196 58.000 -0.058 0.000 1.149 114 F CB 1.359 40.307 39.000 -0.088 0.000 1.190 114 F HN 0.363 nan 8.300 nan 0.000 0.533 115 E N 2.215 122.504 120.200 0.148 0.000 2.518 115 E HA 0.434 4.785 4.350 0.000 0.000 0.240 115 E C 0.372 177.033 176.600 0.101 0.000 0.996 115 E CA -0.293 56.158 56.400 0.085 0.000 0.768 115 E CB 1.180 30.901 29.700 0.035 0.000 1.329 115 E HN 0.862 nan 8.360 nan 0.000 0.408 116 G N 3.287 112.147 108.800 0.100 0.000 2.509 116 G HA2 -0.315 3.645 3.960 0.000 0.000 0.259 116 G HA3 -0.315 3.645 3.960 0.000 0.000 0.259 116 G C 0.275 175.253 174.900 0.131 0.000 1.169 116 G CA 0.103 45.247 45.100 0.074 0.000 0.953 116 G HN 0.517 nan 8.290 nan 0.000 0.563 117 D N 1.221 121.689 120.400 0.113 0.000 2.340 117 D HA 0.241 4.882 4.640 0.000 0.000 0.220 117 D C 1.167 177.629 176.300 0.270 0.000 1.039 117 D CA 1.248 55.342 54.000 0.156 0.000 0.866 117 D CB 0.060 40.903 40.800 0.071 0.000 0.913 117 D HN 0.392 nan 8.370 nan 0.000 0.523 118 T N 1.557 116.223 114.554 0.186 0.000 2.799 118 T HA 0.227 4.577 4.350 0.000 0.000 0.286 118 T C -0.031 174.583 174.700 -0.143 0.000 0.973 118 T CA -0.656 61.477 62.100 0.054 0.000 1.035 118 T CB 1.768 70.648 68.868 0.021 0.000 0.932 118 T HN -0.094 nan 8.240 nan 0.000 0.469 119 L N 5.491 126.500 121.223 -0.356 0.000 2.281 119 L HA 0.509 4.849 4.340 0.000 0.000 0.285 119 L C -0.746 175.989 176.870 -0.225 0.000 1.074 119 L CA -0.181 54.291 54.840 -0.612 0.000 0.817 119 L CB 0.565 42.294 42.059 -0.550 0.000 1.168 119 L HN 0.394 nan 8.230 nan 0.000 0.434 120 V N 5.242 125.039 119.914 -0.194 0.000 2.581 120 V HA 0.439 4.559 4.120 0.000 0.000 0.303 120 V C -0.168 175.885 176.094 -0.069 0.000 1.041 120 V CA -0.843 61.404 62.300 -0.088 0.000 0.907 120 V CB 2.003 33.791 31.823 -0.059 0.000 0.994 120 V HN 0.824 nan 8.190 nan 0.000 0.442 121 N N 3.293 121.980 118.700 -0.022 0.000 2.576 121 N HA 0.372 5.112 4.740 0.000 0.000 0.269 121 N C -0.805 174.714 175.510 0.015 0.000 1.058 121 N CA -0.508 52.542 53.050 0.001 0.000 0.860 121 N CB 0.980 39.489 38.487 0.038 0.000 1.249 121 N HN 0.604 nan 8.380 nan 0.000 0.525 122 R N 2.902 123.407 120.500 0.008 0.000 2.338 122 R HA 0.586 4.926 4.340 0.000 0.000 0.317 122 R C -0.528 175.784 176.300 0.020 0.000 0.968 122 R CA -0.656 55.451 56.100 0.012 0.000 0.849 122 R CB 1.209 31.511 30.300 0.003 0.000 1.128 122 R HN 0.437 nan 8.270 nan 0.000 0.448 123 I N 0.995 121.575 120.570 0.017 0.000 2.785 123 I HA 0.294 4.464 4.170 0.000 0.000 0.302 123 I C -0.363 175.743 176.117 -0.018 0.000 1.069 123 I CA -0.647 60.662 61.300 0.016 0.000 1.045 123 I CB 2.407 40.428 38.000 0.035 0.000 1.236 123 I HN 0.421 nan 8.210 nan 0.000 0.429 124 E N 4.828 125.016 120.200 -0.020 0.000 2.191 124 E HA 0.634 4.984 4.350 0.000 0.000 0.263 124 E C -1.420 175.146 176.600 -0.058 0.000 0.881 124 E CA -0.677 55.690 56.400 -0.054 0.000 0.757 124 E CB 2.870 32.549 29.700 -0.034 0.000 1.147 124 E HN 0.403 nan 8.360 nan 0.000 0.414 125 L N 2.683 123.836 121.223 -0.118 0.000 2.386 125 L HA 0.582 4.922 4.340 0.000 0.000 0.271 125 L C -1.565 175.234 176.870 -0.117 0.000 0.993 125 L CA -0.779 53.991 54.840 -0.117 0.000 0.819 125 L CB 1.259 43.212 42.059 -0.176 0.000 1.294 125 L HN 0.311 nan 8.230 nan 0.000 0.414 126 K N 3.087 123.467 120.400 -0.033 0.000 2.507 126 K HA 0.671 4.991 4.320 0.000 0.000 0.252 126 K C -0.574 176.120 176.600 0.157 0.000 0.943 126 K CA -0.286 56.017 56.287 0.027 0.000 0.808 126 K CB 2.195 34.710 32.500 0.025 0.000 1.142 126 K HN 0.665 nan 8.250 nan 0.000 0.426 127 G N 2.918 111.869 108.800 0.252 0.000 2.416 127 G HA2 0.769 4.729 3.960 0.000 0.000 0.329 127 G HA3 0.769 4.729 3.960 0.000 0.000 0.329 127 G C -0.657 174.509 174.900 0.442 0.000 1.173 127 G CA -0.703 44.745 45.100 0.580 0.000 0.929 127 G HN 0.627 nan 8.290 nan 0.000 0.475 128 I N -1.779 118.983 120.570 0.321 0.000 2.994 128 I HA 0.598 4.768 4.170 0.000 0.000 0.306 128 I C -0.645 175.413 176.117 -0.099 0.000 1.195 128 I CA -1.082 60.297 61.300 0.132 0.000 1.001 128 I CB 2.679 40.710 38.000 0.051 0.000 1.244 128 I HN 0.464 nan 8.210 nan 0.000 0.437 129 D N 1.286 121.667 120.400 -0.033 0.000 2.837 129 D HA -0.209 4.431 4.640 0.000 0.000 0.230 129 D C -0.599 175.587 176.300 -0.189 0.000 1.152 129 D CA 1.145 55.085 54.000 -0.100 0.000 0.736 129 D CB -1.336 39.385 40.800 -0.130 0.000 1.084 129 D HN 0.432 nan 8.370 nan 0.000 0.429 130 F N 0.838 120.790 119.950 0.005 0.000 2.399 130 F HA 0.185 4.712 4.527 0.000 0.000 0.342 130 F C 1.666 177.453 175.800 -0.021 0.000 1.106 130 F CA -0.140 57.840 58.000 -0.034 0.000 1.196 130 F CB 0.731 39.690 39.000 -0.069 0.000 1.163 130 F HN -0.403 nan 8.300 nan 0.000 0.547 131 K N 2.400 122.884 120.400 0.138 0.000 2.312 131 K HA 0.029 4.349 4.320 0.000 0.000 0.287 131 K C 0.761 177.406 176.600 0.076 0.000 1.062 131 K CA -0.223 56.111 56.287 0.079 0.000 0.934 131 K CB 1.059 33.587 32.500 0.046 0.000 1.027 131 K HN 0.538 nan 8.250 nan 0.000 0.478 132 E N 2.455 122.694 120.200 0.066 0.000 2.147 132 E HA -0.238 4.112 4.350 0.000 0.000 0.199 132 E C 0.911 177.526 176.600 0.026 0.000 1.005 132 E CA 1.898 58.328 56.400 0.050 0.000 0.810 132 E CB 0.102 29.834 29.700 0.052 0.000 0.736 132 E HN 0.664 nan 8.360 nan 0.000 0.460 133 D N -1.585 118.830 120.400 0.026 0.000 2.340 133 D HA 0.062 4.703 4.640 0.000 0.000 0.217 133 D C 0.955 177.263 176.300 0.013 0.000 1.081 133 D CA 0.323 54.334 54.000 0.017 0.000 0.842 133 D CB -0.292 40.519 40.800 0.019 0.000 0.934 133 D HN 0.123 nan 8.370 nan 0.000 0.511 134 G N 0.780 109.588 108.800 0.014 0.000 2.611 134 G HA2 -0.066 3.894 3.960 0.000 0.000 0.273 134 G HA3 -0.066 3.894 3.960 0.000 0.000 0.273 134 G C 0.915 175.802 174.900 -0.022 0.000 1.305 134 G CA -0.479 44.628 45.100 0.011 0.000 1.010 134 G HN -0.020 nan 8.290 nan 0.000 0.509 135 N N -0.657 118.030 118.700 -0.021 0.000 2.396 135 N HA -0.091 4.649 4.740 0.000 0.000 0.180 135 N C 1.958 177.379 175.510 -0.149 0.000 1.028 135 N CA 0.511 53.533 53.050 -0.047 0.000 0.893 135 N CB 0.051 38.537 38.487 -0.003 0.000 0.967 135 N HN 0.321 nan 8.380 nan 0.000 0.440 136 I N 0.876 121.317 120.570 -0.215 0.000 2.315 136 I HA -0.055 4.116 4.170 0.000 0.000 0.233 136 I C 2.230 178.050 176.117 -0.496 0.000 1.067 136 I CA 0.640 61.680 61.300 -0.434 0.000 1.376 136 I CB -1.361 36.268 38.000 -0.617 0.000 1.143 136 I HN -0.008 nan 8.210 nan 0.000 0.421 137 L N 0.851 121.860 121.223 -0.357 0.000 2.362 137 L HA -0.042 4.298 4.340 0.000 0.000 0.219 137 L C 2.230 179.004 176.870 -0.160 0.000 1.134 137 L CA 0.980 55.638 54.840 -0.303 0.000 0.807 137 L CB -0.832 41.133 42.059 -0.157 0.000 0.927 137 L HN 0.362 nan 8.230 nan 0.000 0.447 138 G N -2.837 105.892 108.800 -0.119 0.000 2.880 138 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 138 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 138 G C 0.395 175.329 174.900 0.056 0.000 1.157 138 G CA -0.265 44.827 45.100 -0.012 0.000 0.779 138 G HN 0.530 nan 8.290 nan 0.000 0.539 139 H N -0.289 118.718 119.070 -0.105 0.000 2.672 139 H HA -0.111 4.445 4.556 0.000 0.000 0.325 139 H C 0.584 175.886 175.328 -0.043 0.000 1.158 139 H CA 1.198 57.193 56.048 -0.088 0.000 1.134 139 H CB -0.997 28.712 29.762 -0.089 0.000 1.553 139 H HN 0.462 nan 8.280 nan 0.000 0.419 140 K N 0.716 121.125 120.400 0.016 0.000 2.399 140 K HA 0.277 4.597 4.320 0.000 0.000 0.204 140 K C 0.670 177.293 176.600 0.039 0.000 1.023 140 K CA -0.034 56.273 56.287 0.033 0.000 1.127 140 K CB 1.010 33.522 32.500 0.020 0.000 0.856 140 K HN 0.168 nan 8.250 nan 0.000 0.514 141 L N 1.859 123.102 121.223 0.034 0.000 2.334 141 L HA 0.238 4.579 4.340 0.000 0.000 0.277 141 L C 0.408 177.344 176.870 0.110 0.000 1.075 141 L CA -0.640 54.234 54.840 0.058 0.000 0.804 141 L CB 1.056 43.119 42.059 0.006 0.000 1.174 141 L HN 0.086 nan 8.230 nan 0.000 0.438 142 E N 0.855 121.127 120.200 0.119 0.000 2.390 142 E HA -0.035 4.315 4.350 0.000 0.000 0.261 142 E C -1.026 175.698 176.600 0.207 0.000 1.076 142 E CA -0.247 56.241 56.400 0.146 0.000 0.905 142 E CB 0.680 30.448 29.700 0.114 0.000 0.984 142 E HN 0.345 nan 8.360 nan 0.000 0.427 143 Y N 4.202 124.559 120.300 0.095 0.000 2.636 143 Y HA 0.088 4.638 4.550 0.000 0.000 0.334 143 Y C -0.781 175.190 175.900 0.118 0.000 1.286 143 Y CA -0.272 57.895 58.100 0.111 0.000 1.688 143 Y CB -0.906 37.598 38.460 0.072 0.000 1.662 143 Y HN 0.503 nan 8.280 nan 0.000 0.465 144 N N 1.177 119.854 118.700 -0.039 0.000 3.308 144 N HA 0.358 5.098 4.740 0.000 0.000 0.276 144 N C -2.374 173.219 175.510 0.139 0.000 1.533 144 N CA -1.004 52.040 53.050 -0.010 0.000 0.878 144 N CB 1.230 39.745 38.487 0.046 0.000 1.566 144 N HN 0.126 nan 8.380 nan 0.000 0.546 145 Y N -0.972 119.328 120.300 -0.001 0.000 2.581 145 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 145 Y C -1.131 174.790 175.900 0.036 0.000 1.108 145 Y CA -0.680 57.456 58.100 0.060 0.000 1.033 145 Y CB 1.900 40.394 38.460 0.055 0.000 1.318 145 Y HN 0.611 nan 8.280 nan 0.000 0.459 146 N N 0.345 119.008 118.700 -0.062 0.000 2.563 146 N HA 0.453 5.193 4.740 0.000 0.000 0.288 146 N C -1.204 174.172 175.510 -0.224 0.000 1.246 146 N CA -0.585 52.375 53.050 -0.149 0.000 0.946 146 N CB 1.553 39.867 38.487 -0.288 0.000 1.213 146 N HN 0.529 nan 8.380 nan 0.000 0.578 147 S N -0.699 114.797 115.700 -0.341 0.000 2.541 147 S HA 0.602 5.072 4.470 0.000 0.000 0.283 147 S C -0.802 173.465 174.600 -0.554 0.000 1.196 147 S CA -0.472 57.579 58.200 -0.249 0.000 1.062 147 S CB 0.660 63.811 63.200 -0.082 0.000 1.009 147 S HN 0.570 nan 8.310 nan 0.000 0.502 148 H N 0.304 119.401 119.070 0.045 0.000 2.985 148 H HA 0.564 5.120 4.556 0.000 0.000 0.360 148 H C -0.910 174.379 175.328 -0.064 0.000 1.221 148 H CA -1.026 55.005 56.048 -0.028 0.000 1.121 148 H CB 1.149 30.870 29.762 -0.068 0.000 1.854 148 H HN 0.580 nan 8.280 nan 0.000 0.551 149 N N 0.650 119.328 118.700 -0.036 0.000 2.372 149 N HA 0.283 5.023 4.740 0.000 0.000 0.291 149 N C -1.040 174.207 175.510 -0.438 0.000 1.024 149 N CA -0.565 52.325 53.050 -0.266 0.000 0.873 149 N CB 2.513 40.592 38.487 -0.680 0.000 1.206 149 N HN 0.195 nan 8.380 nan 0.000 0.486 150 V N 3.522 123.216 119.914 -0.367 0.000 2.320 150 V HA 0.207 4.327 4.120 0.000 0.000 0.265 150 V C -0.516 175.455 176.094 -0.206 0.000 1.048 150 V CA -0.593 61.493 62.300 -0.356 0.000 0.865 150 V CB -0.857 30.735 31.823 -0.385 0.000 1.043 150 V HN 0.478 nan 8.190 nan 0.000 0.474 151 Y N 5.304 125.680 120.300 0.125 0.000 2.436 151 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 151 Y C 0.458 176.387 175.900 0.050 0.000 1.049 151 Y CA -0.009 58.144 58.100 0.088 0.000 1.294 151 Y CB 0.554 39.044 38.460 0.050 0.000 1.179 151 Y HN 0.453 nan 8.280 nan 0.000 0.520 152 I N 2.636 123.236 120.570 0.051 0.000 2.530 152 I HA 0.463 4.633 4.170 0.000 0.000 0.297 152 I C -0.051 176.043 176.117 -0.038 0.000 1.011 152 I CA -0.587 60.684 61.300 -0.049 0.000 1.107 152 I CB 2.310 40.162 38.000 -0.247 0.000 1.285 152 I HN 0.494 nan 8.210 nan 0.000 0.436 153 T N 3.854 118.402 114.554 -0.010 0.000 2.916 153 T HA 0.695 5.045 4.350 0.000 0.000 0.305 153 T C -0.704 173.974 174.700 -0.037 0.000 1.119 153 T CA -0.435 61.668 62.100 0.005 0.000 1.008 153 T CB 1.461 70.342 68.868 0.022 0.000 1.129 153 T HN 0.681 nan 8.240 nan 0.000 0.480 154 A N 2.432 125.236 122.820 -0.027 0.000 2.445 154 A HA 0.485 4.805 4.320 0.000 0.000 0.242 154 A C 0.144 177.683 177.584 -0.075 0.000 1.075 154 A CA -0.112 51.881 52.037 -0.074 0.000 0.777 154 A CB 0.145 19.128 19.000 -0.028 0.000 1.013 154 A HN 0.772 nan 8.150 nan 0.000 0.493 155 D N 1.220 121.550 120.400 -0.117 0.000 2.443 155 D HA 0.204 4.844 4.640 0.000 0.000 0.281 155 D C 0.703 176.961 176.300 -0.070 0.000 1.210 155 D CA -0.328 53.623 54.000 -0.081 0.000 0.875 155 D CB 0.162 40.906 40.800 -0.094 0.000 1.125 155 D HN 0.547 nan 8.370 nan 0.000 0.503 156 K N 0.392 120.767 120.400 -0.041 0.000 2.160 156 K HA -0.176 4.144 4.320 0.000 0.000 0.206 156 K C 1.735 178.329 176.600 -0.011 0.000 1.047 156 K CA 0.992 57.266 56.287 -0.022 0.000 0.930 156 K CB 0.285 32.781 32.500 -0.007 0.000 0.720 156 K HN 0.379 nan 8.250 nan 0.000 0.450 157 Q N 0.852 120.647 119.800 -0.009 0.000 2.096 157 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 157 Q C 1.271 177.273 176.000 0.004 0.000 0.982 157 Q CA 1.488 57.291 55.803 0.000 0.000 0.850 157 Q CB -0.073 28.666 28.738 0.001 0.000 0.901 157 Q HN 0.099 nan 8.270 nan 0.000 0.422 158 K N 0.535 120.931 120.400 -0.005 0.000 2.397 158 K HA 0.070 4.390 4.320 0.000 0.000 0.202 158 K C -0.061 176.543 176.600 0.006 0.000 1.022 158 K CA -0.044 56.246 56.287 0.005 0.000 1.141 158 K CB -0.035 32.466 32.500 0.002 0.000 0.857 158 K HN 0.139 nan 8.250 nan 0.000 0.514 159 N N -0.219 118.479 118.700 -0.002 0.000 2.710 159 N HA -0.216 4.524 4.740 0.000 0.000 0.249 159 N C -0.043 175.461 175.510 -0.010 0.000 1.059 159 N CA 1.134 54.194 53.050 0.017 0.000 0.720 159 N CB -0.884 37.641 38.487 0.065 0.000 0.983 159 N HN 0.424 nan 8.380 nan 0.000 0.544 160 G N -1.103 107.586 108.800 -0.184 0.000 3.214 160 G HA2 0.759 4.719 3.960 0.000 0.000 0.188 160 G HA3 0.759 4.719 3.960 0.000 0.000 0.188 160 G C -0.404 174.056 174.900 -0.733 0.000 1.126 160 G CA -0.218 44.531 45.100 -0.585 0.000 0.796 160 G HN 0.624 nan 8.290 nan 0.000 0.631 161 I N -3.284 116.844 120.570 -0.736 0.000 3.191 161 I HA 0.817 4.987 4.170 0.000 0.000 0.313 161 I C -1.459 174.527 176.117 -0.219 0.000 1.193 161 I CA -1.209 59.810 61.300 -0.469 0.000 0.968 161 I CB 2.592 40.249 38.000 -0.572 0.000 1.262 161 I HN 0.295 nan 8.210 nan 0.000 0.456 162 K N 1.742 122.082 120.400 -0.099 0.000 2.426 162 K HA 0.899 5.220 4.320 0.000 0.000 0.251 162 K C -1.310 175.324 176.600 0.057 0.000 0.941 162 K CA -0.863 55.425 56.287 0.003 0.000 0.808 162 K CB 2.476 34.989 32.500 0.022 0.000 1.265 162 K HN 0.870 nan 8.250 nan 0.000 0.432 163 A N 1.819 124.710 122.820 0.120 0.000 2.515 163 A HA 0.610 4.931 4.320 0.000 0.000 0.296 163 A C -1.566 176.107 177.584 0.147 0.000 1.094 163 A CA -0.748 51.402 52.037 0.189 0.000 0.718 163 A CB 1.591 20.771 19.000 0.301 0.000 1.307 163 A HN 0.818 nan 8.150 nan 0.000 0.408 164 N N 0.179 118.993 118.700 0.191 0.000 2.371 164 N HA 0.725 5.465 4.740 0.000 0.000 0.280 164 N C -1.642 173.994 175.510 0.209 0.000 1.084 164 N CA -0.359 52.663 53.050 -0.046 0.000 0.892 164 N CB 1.887 40.286 38.487 -0.147 0.000 1.653 164 N HN 0.848 nan 8.380 nan 0.000 0.480 165 F N -0.115 119.775 119.950 -0.101 0.000 2.770 165 F HA 0.496 5.023 4.527 0.000 0.000 0.313 165 F C -1.662 174.059 175.800 -0.131 0.000 1.154 165 F CA -1.024 56.941 58.000 -0.060 0.000 0.923 165 F CB 1.315 40.256 39.000 -0.099 0.000 1.301 165 F HN 0.208 nan 8.300 nan 0.000 0.449 166 K N 2.575 123.015 120.400 0.068 0.000 2.413 166 K HA 0.567 4.887 4.320 0.000 0.000 0.257 166 K C -1.386 175.133 176.600 -0.135 0.000 0.946 166 K CA -0.718 55.540 56.287 -0.050 0.000 0.823 166 K CB 1.259 33.746 32.500 -0.021 0.000 1.109 166 K HN 0.629 nan 8.250 nan 0.000 0.427 167 I N 3.991 124.377 120.570 -0.306 0.000 2.472 167 I HA 0.254 4.424 4.170 0.000 0.000 0.290 167 I C 0.306 176.178 176.117 -0.409 0.000 1.016 167 I CA -0.412 60.475 61.300 -0.689 0.000 1.348 167 I CB 1.193 38.773 38.000 -0.701 0.000 1.417 167 I HN 0.553 nan 8.210 nan 0.000 0.521 168 R N 5.320 125.685 120.500 -0.225 0.000 2.275 168 R HA 0.360 4.701 4.340 0.000 0.000 0.326 168 R C -0.778 175.398 176.300 -0.206 0.000 0.973 168 R CA -0.658 55.386 56.100 -0.093 0.000 0.854 168 R CB 1.012 31.346 30.300 0.057 0.000 1.156 168 R HN 0.473 nan 8.270 nan 0.000 0.487 169 H N 2.406 121.473 119.070 -0.005 0.000 2.640 169 H HA 0.182 4.738 4.556 0.000 0.000 0.297 169 H C -0.105 175.232 175.328 0.016 0.000 1.073 169 H CA -0.697 55.343 56.048 -0.014 0.000 1.305 169 H CB 0.806 30.606 29.762 0.064 0.000 1.404 169 H HN 0.349 nan 8.280 nan 0.000 0.459 170 N N 3.208 121.973 118.700 0.109 0.000 2.458 170 N HA 0.069 4.809 4.740 0.000 0.000 0.258 170 N C 0.394 175.961 175.510 0.095 0.000 1.219 170 N CA 0.141 53.239 53.050 0.081 0.000 0.902 170 N CB 1.114 39.634 38.487 0.055 0.000 1.076 170 N HN 0.494 nan 8.380 nan 0.000 0.455 171 I N 1.264 121.881 120.570 0.077 0.000 2.437 171 I HA 0.091 4.261 4.170 0.000 0.000 0.298 171 I C 0.759 176.910 176.117 0.058 0.000 0.984 171 I CA -0.781 60.560 61.300 0.068 0.000 1.214 171 I CB 0.986 39.022 38.000 0.060 0.000 1.365 171 I HN 0.204 nan 8.210 nan 0.000 0.469 172 E N 4.738 124.972 120.200 0.057 0.000 2.558 172 E HA -0.077 4.273 4.350 0.000 0.000 0.255 172 E C -0.390 176.234 176.600 0.041 0.000 0.968 172 E CA 0.678 57.109 56.400 0.052 0.000 0.939 172 E CB 0.236 29.967 29.700 0.051 0.000 0.921 172 E HN 0.605 nan 8.360 nan 0.000 0.477 173 D N 0.784 121.207 120.400 0.038 0.000 3.006 173 D HA -0.146 4.494 4.640 0.000 0.000 0.205 173 D C 0.191 176.509 176.300 0.029 0.000 1.075 173 D CA 1.710 55.728 54.000 0.031 0.000 1.000 173 D CB -1.050 39.766 40.800 0.027 0.000 1.097 173 D HN 0.886 nan 8.370 nan 0.000 0.426 174 G N -1.902 106.918 108.800 0.033 0.000 2.465 174 G HA2 0.592 4.553 3.960 0.000 0.000 0.681 174 G HA3 0.592 4.553 3.960 0.000 0.000 0.681 174 G C 0.190 175.111 174.900 0.034 0.000 1.340 174 G CA 0.170 45.289 45.100 0.031 0.000 0.884 174 G HN 1.355 nan 8.290 nan 0.000 0.650 175 G N -1.802 107.018 108.800 0.033 0.000 2.655 175 G HA2 0.460 4.420 3.960 0.000 0.000 0.680 175 G HA3 0.460 4.420 3.960 0.000 0.000 0.680 175 G C -0.684 174.244 174.900 0.046 0.000 1.302 175 G CA 0.247 45.369 45.100 0.037 0.000 0.872 175 G HN 2.011 nan 8.290 nan 0.000 0.540 176 V N 0.190 120.135 119.914 0.051 0.000 2.760 176 V HA 0.690 4.810 4.120 0.000 0.000 0.309 176 V C -0.162 175.984 176.094 0.087 0.000 1.077 176 V CA -0.464 61.876 62.300 0.065 0.000 0.910 176 V CB 1.875 33.726 31.823 0.047 0.000 1.008 176 V HN 1.139 nan 8.190 nan 0.000 0.424 177 Q N 4.293 124.172 119.800 0.132 0.000 2.372 177 Q HA 0.527 4.867 4.340 0.000 0.000 0.259 177 Q C -1.371 174.751 176.000 0.204 0.000 0.993 177 Q CA -0.305 55.606 55.803 0.179 0.000 0.854 177 Q CB 1.127 29.997 28.738 0.220 0.000 1.231 177 Q HN 0.568 nan 8.270 nan 0.000 0.462 178 L N 2.380 123.687 121.223 0.140 0.000 2.399 178 L HA 0.808 5.148 4.340 0.000 0.000 0.266 178 L C -0.245 176.670 176.870 0.076 0.000 1.114 178 L CA -0.560 54.324 54.840 0.074 0.000 0.804 178 L CB 1.000 43.081 42.059 0.036 0.000 1.146 178 L HN 0.839 nan 8.230 nan 0.000 0.451 179 A N 1.604 124.396 122.820 -0.046 0.000 2.522 179 A HA 0.321 4.641 4.320 0.000 0.000 0.285 179 A C -0.618 176.903 177.584 -0.105 0.000 1.198 179 A CA -0.627 51.260 52.037 -0.250 0.000 0.742 179 A CB 0.446 19.230 19.000 -0.360 0.000 1.176 179 A HN 0.645 nan 8.150 nan 0.000 0.444 180 D N 1.753 122.099 120.400 -0.091 0.000 2.339 180 D HA 0.257 4.897 4.640 0.000 0.000 0.256 180 D C -0.624 175.599 176.300 -0.128 0.000 1.214 180 D CA 0.654 54.633 54.000 -0.036 0.000 0.877 180 D CB 0.370 41.245 40.800 0.125 0.000 1.111 180 D HN 0.556 nan 8.370 nan 0.000 0.478 181 H N 2.620 121.343 119.070 -0.578 0.000 2.488 181 H HA 0.283 4.840 4.556 0.000 0.000 0.322 181 H C -0.758 174.088 175.328 -0.804 0.000 1.078 181 H CA -0.270 55.347 56.048 -0.719 0.000 1.260 181 H CB 0.541 29.436 29.762 -1.445 0.000 1.425 181 H HN 0.288 nan 8.280 nan 0.000 0.471 182 Y N 1.676 121.901 120.300 -0.125 0.000 2.328 182 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 182 Y C 0.144 176.044 175.900 0.000 0.000 0.958 182 Y CA -0.607 57.477 58.100 -0.026 0.000 1.167 182 Y CB 1.461 39.956 38.460 0.059 0.000 1.151 182 Y HN 0.548 nan 8.280 nan 0.000 0.470 183 Q N 2.866 122.732 119.800 0.111 0.000 2.377 183 Q HA 0.577 4.918 4.340 0.000 0.000 0.271 183 Q C -1.579 174.505 176.000 0.140 0.000 1.077 183 Q CA -1.138 54.755 55.803 0.150 0.000 0.820 183 Q CB 2.240 31.105 28.738 0.213 0.000 1.347 183 Q HN 0.693 nan 8.270 nan 0.000 0.444 184 Q N 2.397 122.278 119.800 0.135 0.000 2.285 184 Q HA 0.456 4.796 4.340 0.000 0.000 0.269 184 Q C -2.060 174.007 176.000 0.113 0.000 1.030 184 Q CA -0.433 55.426 55.803 0.094 0.000 0.788 184 Q CB 1.717 30.506 28.738 0.085 0.000 1.266 184 Q HN 0.649 nan 8.270 nan 0.000 0.438 185 N N 1.662 120.391 118.700 0.049 0.000 2.354 185 N HA 0.637 5.377 4.740 0.000 0.000 0.287 185 N C -1.658 173.886 175.510 0.057 0.000 1.016 185 N CA -0.473 52.639 53.050 0.105 0.000 0.871 185 N CB 2.390 40.904 38.487 0.046 0.000 1.299 185 N HN 0.495 nan 8.380 nan 0.000 0.482 186 T N 2.108 116.793 114.554 0.219 0.000 2.848 186 T HA 0.508 4.858 4.350 0.000 0.000 0.285 186 T C -2.694 172.218 174.700 0.354 0.000 0.995 186 T CA -1.370 60.858 62.100 0.214 0.000 0.970 186 T CB 1.936 70.889 68.868 0.141 0.000 0.976 186 T HN 0.195 nan 8.240 nan 0.000 0.441 187 P HA 0.260 nan 4.420 nan 0.000 0.269 187 P C 0.515 177.942 177.300 0.211 0.000 1.209 187 P CA -0.168 63.128 63.100 0.327 0.000 0.776 187 P CB 0.644 32.504 31.700 0.267 0.000 0.876 188 I N 0.699 121.373 120.570 0.172 0.000 2.480 188 I HA 0.018 4.188 4.170 0.000 0.000 0.251 188 I C 1.562 177.732 176.117 0.088 0.000 1.124 188 I CA 0.844 62.213 61.300 0.114 0.000 1.444 188 I CB -0.541 37.509 38.000 0.083 0.000 1.098 188 I HN 0.434 nan 8.210 nan 0.000 0.428 189 G N -0.054 108.797 108.800 0.084 0.000 2.588 189 G HA2 0.079 4.039 3.960 0.000 0.000 0.281 189 G HA3 0.079 4.039 3.960 0.000 0.000 0.281 189 G C -0.101 174.839 174.900 0.068 0.000 1.236 189 G CA -0.230 44.908 45.100 0.064 0.000 0.969 189 G HN 0.125 nan 8.290 nan 0.000 0.504 190 D N -0.431 120.000 120.400 0.052 0.000 2.440 190 D HA 0.163 4.803 4.640 0.000 0.000 0.216 190 D C 1.378 177.704 176.300 0.043 0.000 1.150 190 D CA 0.001 54.031 54.000 0.049 0.000 0.832 190 D CB 0.754 41.577 40.800 0.039 0.000 0.992 190 D HN 0.394 nan 8.370 nan 0.000 0.502 191 G N 1.987 110.812 108.800 0.041 0.000 2.621 191 G HA2 0.332 4.292 3.960 0.000 0.000 0.271 191 G HA3 0.332 4.292 3.960 0.000 0.000 0.271 191 G C -2.150 172.772 174.900 0.037 0.000 1.236 191 G CA -0.641 44.477 45.100 0.031 0.000 0.958 191 G HN -0.049 nan 8.290 nan 0.000 0.512 192 P HA 0.389 nan 4.420 nan 0.000 0.282 192 P C -0.281 177.036 177.300 0.028 0.000 1.249 192 P CA -0.220 62.897 63.100 0.029 0.000 0.806 192 P CB 1.617 33.326 31.700 0.014 0.000 0.984 193 V N -0.133 119.812 119.914 0.052 0.000 3.164 193 V HA 0.498 4.619 4.120 0.000 0.000 0.313 193 V C -0.623 175.505 176.094 0.057 0.000 1.188 193 V CA -1.157 61.176 62.300 0.054 0.000 1.058 193 V CB 1.949 33.874 31.823 0.169 0.000 1.110 193 V HN 0.225 nan 8.190 nan 0.000 0.453 194 L N 2.620 123.872 121.223 0.049 0.000 2.270 194 L HA 0.478 4.818 4.340 0.000 0.000 0.286 194 L C -0.362 176.570 176.870 0.103 0.000 1.059 194 L CA 0.013 54.866 54.840 0.021 0.000 0.839 194 L CB 0.528 42.544 42.059 -0.071 0.000 1.221 194 L HN 0.606 nan 8.230 nan 0.000 0.431 195 L N 6.920 128.187 121.223 0.073 0.000 2.278 195 L HA 0.349 4.690 4.340 0.000 0.000 0.287 195 L C -1.720 175.208 176.870 0.097 0.000 1.072 195 L CA -1.413 53.461 54.840 0.056 0.000 0.819 195 L CB 0.914 42.990 42.059 0.029 0.000 1.176 195 L HN 0.376 nan 8.230 nan 0.000 0.435 196 P HA 0.254 nan 4.420 nan 0.000 0.282 196 P C -1.070 176.350 177.300 0.200 0.000 1.259 196 P CA -0.641 62.633 63.100 0.289 0.000 0.826 196 P CB 1.585 33.485 31.700 0.333 0.000 1.064 197 D N 0.631 121.098 120.400 0.111 0.000 2.348 197 D HA 0.155 4.795 4.640 0.000 0.000 0.249 197 D C 0.160 176.502 176.300 0.071 0.000 1.110 197 D CA -0.054 53.953 54.000 0.012 0.000 0.967 197 D CB 0.430 41.176 40.800 -0.090 0.000 1.139 197 D HN 0.255 nan 8.370 nan 0.000 0.466 198 N N 1.726 120.477 118.700 0.084 0.000 2.412 198 N HA 0.030 4.770 4.740 0.000 0.000 0.258 198 N C 0.210 175.846 175.510 0.210 0.000 1.236 198 N CA 0.618 53.748 53.050 0.133 0.000 0.882 198 N CB 0.239 38.784 38.487 0.097 0.000 1.066 198 N HN 0.479 nan 8.380 nan 0.000 0.465 199 H N -0.782 118.340 119.070 0.088 0.000 2.888 199 H HA 0.399 4.955 4.556 0.000 0.000 0.267 199 H C -1.343 174.102 175.328 0.195 0.000 1.482 199 H CA -0.841 55.256 56.048 0.081 0.000 1.165 199 H CB 0.721 30.433 29.762 -0.083 0.000 1.866 199 H HN 0.526 nan 8.280 nan 0.000 0.599 200 Y N -0.589 119.668 120.300 -0.073 0.000 2.638 200 Y HA 0.675 5.225 4.550 0.000 0.000 0.335 200 Y C -1.917 173.890 175.900 -0.155 0.000 1.155 200 Y CA -1.439 56.509 58.100 -0.253 0.000 1.046 200 Y CB 1.413 39.581 38.460 -0.487 0.000 1.303 200 Y HN 0.527 nan 8.280 nan 0.000 0.460 201 L N 2.585 123.792 121.223 -0.026 0.000 2.296 201 L HA 0.501 4.841 4.340 0.000 0.000 0.286 201 L C -0.007 176.888 176.870 0.042 0.000 1.023 201 L CA -0.945 53.847 54.840 -0.080 0.000 0.812 201 L CB 1.948 44.002 42.059 -0.009 0.000 1.223 201 L HN 0.804 nan 8.230 nan 0.000 0.421 202 S N 2.734 118.406 115.700 -0.047 0.000 2.411 202 S HA 0.405 4.876 4.470 0.000 0.000 0.294 202 S C -0.754 173.814 174.600 -0.054 0.000 1.115 202 S CA -0.281 57.948 58.200 0.049 0.000 1.071 202 S CB -0.080 63.150 63.200 0.050 0.000 0.967 202 S HN 0.294 nan 8.310 nan 0.000 0.488 203 Y N 3.234 123.517 120.300 -0.028 0.000 2.387 203 Y HA 0.499 5.049 4.550 0.000 0.000 0.330 203 Y C 0.647 176.570 175.900 0.039 0.000 1.133 203 Y CA -0.307 57.790 58.100 -0.005 0.000 1.152 203 Y CB 1.522 39.960 38.460 -0.037 0.000 1.215 203 Y HN 0.541 nan 8.280 nan 0.000 0.466 204 Q N 1.790 121.723 119.800 0.223 0.000 2.284 204 Q HA 0.605 4.945 4.340 0.000 0.000 0.269 204 Q C -1.567 174.558 176.000 0.209 0.000 1.026 204 Q CA -0.831 55.091 55.803 0.198 0.000 0.831 204 Q CB 2.570 31.414 28.738 0.176 0.000 1.322 204 Q HN 0.613 nan 8.270 nan 0.000 0.419 205 S N 0.666 116.479 115.700 0.188 0.000 2.564 205 S HA 0.891 5.361 4.470 0.000 0.000 0.274 205 S C -1.456 173.194 174.600 0.083 0.000 1.124 205 S CA -0.828 57.421 58.200 0.081 0.000 0.869 205 S CB 1.968 65.124 63.200 -0.073 0.000 1.105 205 S HN 0.660 nan 8.310 nan 0.000 0.472 206 A N 2.242 125.063 122.820 0.002 0.000 2.374 206 A HA 0.774 5.094 4.320 0.000 0.000 0.305 206 A C -1.196 176.341 177.584 -0.079 0.000 1.053 206 A CA -0.651 51.385 52.037 -0.002 0.000 0.726 206 A CB 0.692 19.705 19.000 0.022 0.000 1.229 206 A HN 0.741 nan 8.150 nan 0.000 0.431 207 L N 1.885 123.023 121.223 -0.141 0.000 2.295 207 L HA 0.707 5.047 4.340 0.000 0.000 0.285 207 L C 0.525 177.320 176.870 -0.125 0.000 1.035 207 L CA -0.319 54.348 54.840 -0.288 0.000 0.806 207 L CB 1.580 43.183 42.059 -0.760 0.000 1.214 207 L HN 0.720 nan 8.230 nan 0.000 0.426 208 S N 2.047 117.763 115.700 0.027 0.000 2.851 208 S HA 0.687 5.157 4.470 0.000 0.000 0.313 208 S C -1.289 173.390 174.600 0.131 0.000 1.163 208 S CA -0.722 57.562 58.200 0.141 0.000 0.850 208 S CB 1.856 65.085 63.200 0.049 0.000 1.245 208 S HN 0.450 nan 8.310 nan 0.000 0.558 209 K N 1.864 122.304 120.400 0.066 0.000 2.469 209 K HA 0.331 4.651 4.320 0.000 0.000 0.254 209 K C -1.879 174.821 176.600 0.167 0.000 0.939 209 K CA -0.666 55.642 56.287 0.034 0.000 0.812 209 K CB 1.689 34.135 32.500 -0.089 0.000 1.301 209 K HN 0.668 nan 8.250 nan 0.000 0.433 210 D N 3.897 124.538 120.400 0.402 0.000 2.365 210 D HA 0.131 4.771 4.640 0.000 0.000 0.237 210 D C -1.304 175.035 176.300 0.065 0.000 1.190 210 D CA -2.053 52.008 54.000 0.102 0.000 0.867 210 D CB 1.133 41.869 40.800 -0.107 0.000 1.050 210 D HN 0.099 nan 8.370 nan 0.000 0.491 211 P HA -0.124 nan 4.420 nan 0.000 0.223 211 P C 0.293 177.590 177.300 -0.006 0.000 1.144 211 P CA 0.730 63.841 63.100 0.018 0.000 0.783 211 P CB 0.475 32.181 31.700 0.009 0.000 0.771 212 N N -0.407 118.273 118.700 -0.034 0.000 2.236 212 N HA 0.021 4.761 4.740 0.000 0.000 0.196 212 N C 0.415 175.878 175.510 -0.078 0.000 1.114 212 N CA 0.193 53.215 53.050 -0.047 0.000 0.859 212 N CB 0.193 38.653 38.487 -0.045 0.000 0.982 212 N HN 0.246 nan 8.380 nan 0.000 0.493 213 E N 1.307 121.427 120.200 -0.134 0.000 2.259 213 E HA 0.168 4.518 4.350 0.000 0.000 0.281 213 E C 0.603 177.142 176.600 -0.101 0.000 1.027 213 E CA -0.049 56.222 56.400 -0.215 0.000 0.838 213 E CB 1.024 30.363 29.700 -0.601 0.000 1.066 213 E HN -0.098 nan 8.360 nan 0.000 0.401 214 K N 2.995 123.357 120.400 -0.063 0.000 2.211 214 K HA 0.128 4.448 4.320 0.000 0.000 0.201 214 K C 0.314 176.932 176.600 0.030 0.000 1.052 214 K CA 0.310 56.592 56.287 -0.008 0.000 0.973 214 K CB 0.233 32.728 32.500 -0.009 0.000 0.766 214 K HN 0.394 nan 8.250 nan 0.000 0.466 215 R N 1.565 122.080 120.500 0.025 0.000 2.679 215 R HA 0.026 4.366 4.340 0.000 0.000 0.269 215 R C -0.135 176.296 176.300 0.219 0.000 1.076 215 R CA -0.439 55.716 56.100 0.091 0.000 1.160 215 R CB 0.293 30.636 30.300 0.072 0.000 1.054 215 R HN -0.032 nan 8.270 nan 0.000 0.507 216 D N 1.883 122.426 120.400 0.238 0.000 2.417 216 D HA 0.015 4.655 4.640 0.000 0.000 0.250 216 D C -0.455 176.125 176.300 0.466 0.000 1.166 216 D CA 0.623 54.824 54.000 0.336 0.000 0.881 216 D CB 0.366 41.360 40.800 0.322 0.000 1.164 216 D HN 0.544 nan 8.370 nan 0.000 0.467 217 H N 1.391 120.471 119.070 0.017 0.000 2.918 217 H HA 0.508 5.064 4.556 0.000 0.000 0.303 217 H C -1.618 173.036 175.328 -1.124 0.000 1.380 217 H CA -1.117 54.671 56.048 -0.434 0.000 1.134 217 H CB 0.910 30.542 29.762 -0.217 0.000 1.842 217 H HN 0.420 nan 8.280 nan 0.000 0.533 218 M N 1.956 120.871 119.600 -1.142 0.000 2.322 218 M HA 0.434 4.914 4.480 0.000 0.000 0.286 218 M C -2.076 174.041 176.300 -0.305 0.000 1.111 218 M CA -0.797 53.995 55.300 -0.847 0.000 0.941 218 M CB 2.116 34.136 32.600 -0.965 0.000 1.671 218 M HN 0.368 nan 8.290 nan 0.000 0.470 219 V N 5.533 125.364 119.914 -0.139 0.000 2.350 219 V HA 0.479 4.599 4.120 0.000 0.000 0.276 219 V C -0.782 175.259 176.094 -0.089 0.000 1.028 219 V CA -0.646 61.619 62.300 -0.059 0.000 0.860 219 V CB 1.324 33.146 31.823 -0.002 0.000 0.990 219 V HN 0.747 nan 8.190 nan 0.000 0.453 220 L N 6.805 127.967 121.223 -0.101 0.000 2.346 220 L HA 0.792 5.133 4.340 0.000 0.000 0.276 220 L C -1.054 175.736 176.870 -0.135 0.000 1.006 220 L CA -0.380 54.388 54.840 -0.120 0.000 0.817 220 L CB 1.687 43.680 42.059 -0.111 0.000 1.272 220 L HN 0.581 nan 8.230 nan 0.000 0.421 221 L N 4.113 125.245 121.223 -0.152 0.000 2.385 221 L HA 0.658 4.998 4.340 0.000 0.000 0.273 221 L C -1.086 175.648 176.870 -0.227 0.000 0.990 221 L CA 0.116 54.827 54.840 -0.215 0.000 0.821 221 L CB 1.856 43.792 42.059 -0.205 0.000 1.279 221 L HN 0.781 nan 8.230 nan 0.000 0.412 222 E N 3.937 123.952 120.200 -0.308 0.000 2.293 222 E HA 0.499 4.849 4.350 0.000 0.000 0.270 222 E C -1.767 174.595 176.600 -0.398 0.000 0.879 222 E CA -0.520 55.755 56.400 -0.209 0.000 0.756 222 E CB 2.324 32.004 29.700 -0.035 0.000 1.208 222 E HN 0.367 nan 8.360 nan 0.000 0.428 223 F N 1.290 121.195 119.950 -0.074 0.000 2.493 223 F HA 0.409 4.936 4.527 0.000 0.000 0.329 223 F C -0.627 175.018 175.800 -0.258 0.000 1.126 223 F CA -0.769 57.164 58.000 -0.111 0.000 0.937 223 F CB 1.746 40.709 39.000 -0.062 0.000 1.146 223 F HN 0.099 nan 8.300 nan 0.000 0.442 224 V N 2.338 122.177 119.914 -0.125 0.000 2.577 224 V HA 0.673 4.793 4.120 0.000 0.000 0.303 224 V C -0.571 175.380 176.094 -0.239 0.000 1.042 224 V CA -0.642 61.410 62.300 -0.415 0.000 0.872 224 V CB 1.941 33.333 31.823 -0.720 0.000 0.998 224 V HN 0.753 nan 8.190 nan 0.000 0.423 225 T N 3.353 117.753 114.554 -0.257 0.000 2.921 225 T HA 0.723 5.073 4.350 0.000 0.000 0.297 225 T C 0.034 174.527 174.700 -0.344 0.000 1.013 225 T CA -0.287 61.669 62.100 -0.240 0.000 0.990 225 T CB 1.852 70.625 68.868 -0.159 0.000 1.023 225 T HN 1.018 nan 8.240 nan 0.000 0.447 226 A N 2.215 124.733 122.820 -0.503 0.000 2.371 226 A HA 0.921 5.241 4.320 0.000 0.000 0.257 226 A C 0.320 177.603 177.584 -0.502 0.000 1.089 226 A CA -0.135 51.524 52.037 -0.631 0.000 0.794 226 A CB 0.176 18.407 19.000 -1.283 0.000 1.029 226 A HN 1.290 nan 8.150 nan 0.000 0.488 227 A N -0.411 122.046 122.820 -0.606 0.000 2.506 227 A HA 0.778 5.098 4.320 0.000 0.000 0.305 227 A C 0.574 177.776 177.584 -0.636 0.000 1.166 227 A CA 0.013 51.708 52.037 -0.569 0.000 0.638 227 A CB -0.129 18.541 19.000 -0.550 0.000 1.336 227 A HN 2.633 nan 8.150 nan 0.000 0.493 228 G N -1.431 107.194 108.800 -0.292 0.000 2.176 228 G HA2 -0.075 3.885 3.960 0.000 0.000 0.232 228 G HA3 -0.075 3.885 3.960 0.000 0.000 0.232 228 G C -0.148 174.794 174.900 0.070 0.000 0.986 228 G CA 0.287 45.413 45.100 0.042 0.000 0.643 228 G HN 1.176 nan 8.290 nan 0.000 0.522 229 I N 1.337 121.925 120.570 0.029 0.000 2.533 229 I HA 0.356 4.527 4.170 0.000 0.000 0.290 229 I C 0.601 176.827 176.117 0.181 0.000 1.056 229 I CA -0.819 60.522 61.300 0.069 0.000 1.057 229 I CB 2.154 40.145 38.000 -0.015 0.000 1.240 229 I HN 0.027 nan 8.210 nan 0.000 0.423 230 T N 0.000 114.634 114.554 0.134 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.147 62.100 0.079 0.000 1.349 230 T CB 0.000 68.888 68.868 0.034 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658