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 2g9i_1_B DATA FIRST_RESID 2 DATA SEQUENCE RVEVFPVEGL PLIKEGDDLA ELISSRVRFE DGDVLVVCST VISKAEGRIR DATA SEQUENCE RLEEFNPSER AKEIAARIGK PAEFVQAVLE ESEEVLLDFP FLLVKAKFGN DATA SEQUENCE VCVNAGIDAS NVEEGSLLLP PLDPDGSAEK LRRRILELTG KRVGVIITDT DATA SEQUENCE NGRCFRRGVV GFAIGISGVK AXKDWXXXXX XXXXXXXVTV ECVADEIAAF DATA SEQUENCE ANLLXGXXXX GIPAVVVRGL NVAGEGSXEE IYRSEEEDVI RRCLKRCL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.314 176.300 0.024 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 V N 1.600 121.528 119.914 0.024 0.000 2.735 3 V HA 0.609 4.728 4.120 -0.001 0.000 0.310 3 V C -0.758 175.381 176.094 0.075 0.000 1.061 3 V CA -0.717 61.606 62.300 0.038 0.000 0.913 3 V CB 2.012 33.833 31.823 -0.002 0.000 1.005 3 V HN 0.817 nan 8.190 nan 0.000 0.428 4 E N 1.756 122.034 120.200 0.130 0.000 2.212 4 E HA 0.735 5.085 4.350 -0.001 0.000 0.268 4 E C -1.344 175.416 176.600 0.267 0.000 0.902 4 E CA -0.323 56.203 56.400 0.211 0.000 0.779 4 E CB 2.237 32.092 29.700 0.259 0.000 1.172 4 E HN 0.456 nan 8.360 nan 0.000 0.409 5 V N 3.754 123.843 119.914 0.291 0.000 2.604 5 V HA 0.708 4.827 4.120 -0.001 0.000 0.305 5 V C -0.877 175.391 176.094 0.290 0.000 1.043 5 V CA -0.922 61.502 62.300 0.208 0.000 0.888 5 V CB 0.613 32.592 31.823 0.259 0.000 0.995 5 V HN 0.621 nan 8.190 nan 0.000 0.429 6 F N 3.195 123.178 119.950 0.054 0.000 2.654 6 F HA 0.936 5.462 4.527 -0.001 0.000 0.308 6 F C -3.165 172.642 175.800 0.011 0.000 1.108 6 F CA -2.852 55.161 58.000 0.022 0.000 0.957 6 F CB 1.533 40.537 39.000 0.007 0.000 1.309 6 F HN 0.306 nan 8.300 nan 0.000 0.446 7 P HA 0.326 nan 4.420 nan 0.000 0.281 7 P C -0.935 176.412 177.300 0.078 0.000 1.249 7 P CA -0.444 62.679 63.100 0.038 0.000 0.810 7 P CB 2.084 33.808 31.700 0.040 0.000 1.008 8 V N 3.208 123.133 119.914 0.017 0.000 2.408 8 V HA 0.136 4.255 4.120 -0.001 0.000 0.267 8 V C 0.991 177.100 176.094 0.026 0.000 1.047 8 V CA -0.202 62.114 62.300 0.027 0.000 0.937 8 V CB -0.048 31.777 31.823 0.004 0.000 0.999 8 V HN 0.599 nan 8.190 nan 0.000 0.472 9 E N 3.600 123.819 120.200 0.032 0.000 2.227 9 E HA 0.570 4.920 4.350 -0.001 0.000 0.268 9 E C 0.828 177.436 176.600 0.013 0.000 0.990 9 E CA -0.252 56.160 56.400 0.020 0.000 0.856 9 E CB 1.643 31.355 29.700 0.021 0.000 1.159 9 E HN 0.846 nan 8.360 nan 0.000 0.401 10 G N 0.616 109.422 108.800 0.009 0.000 2.162 10 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 10 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 10 G C -0.011 174.894 174.900 0.008 0.000 0.976 10 G CA 0.088 45.192 45.100 0.007 0.000 0.655 10 G HN 0.347 nan 8.290 nan 0.000 0.533 11 L N 2.014 123.242 121.223 0.009 0.000 2.525 11 L HA 0.318 4.657 4.340 -0.001 0.000 0.278 11 L C -0.424 176.451 176.870 0.008 0.000 1.218 11 L CA -1.195 53.651 54.840 0.011 0.000 0.878 11 L CB -0.166 41.900 42.059 0.012 0.000 1.127 11 L HN 0.213 nan 8.230 nan 0.000 0.492 12 P HA 0.208 nan 4.420 nan 0.000 0.279 12 P C -0.540 176.764 177.300 0.007 0.000 1.276 12 P CA -0.919 62.185 63.100 0.007 0.000 0.801 12 P CB 0.792 32.496 31.700 0.007 0.000 1.127 13 L N 0.807 122.033 121.223 0.005 0.000 2.700 13 L HA -0.015 4.324 4.340 -0.001 0.000 0.272 13 L C 0.787 177.661 176.870 0.006 0.000 1.176 13 L CA 0.046 54.889 54.840 0.005 0.000 0.961 13 L CB -0.601 41.460 42.059 0.004 0.000 1.249 13 L HN 0.182 nan 8.230 nan 0.000 0.487 14 I N 4.480 125.054 120.570 0.006 0.000 2.588 14 I HA 0.146 4.316 4.170 -0.001 0.000 0.283 14 I C 0.479 176.600 176.117 0.006 0.000 1.119 14 I CA 0.148 61.452 61.300 0.006 0.000 1.419 14 I CB 0.678 38.682 38.000 0.007 0.000 1.394 14 I HN 0.625 nan 8.210 nan 0.000 0.562 15 K N 3.603 124.006 120.400 0.006 0.000 2.395 15 K HA 0.385 4.704 4.320 -0.001 0.000 0.245 15 K C -0.390 176.213 176.600 0.005 0.000 1.017 15 K CA -0.958 55.333 56.287 0.005 0.000 0.852 15 K CB 1.606 34.109 32.500 0.005 0.000 1.311 15 K HN 0.463 nan 8.250 nan 0.000 0.452 16 E N 0.274 120.476 120.200 0.004 0.000 2.465 16 E HA -0.001 4.348 4.350 -0.001 0.000 0.260 16 E C 0.476 177.079 176.600 0.004 0.000 0.980 16 E CA 1.266 57.668 56.400 0.003 0.000 0.927 16 E CB 0.057 29.759 29.700 0.002 0.000 0.934 16 E HN 0.742 nan 8.360 nan 0.000 0.459 17 G N 4.094 112.896 108.800 0.004 0.000 2.241 17 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 17 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 17 G C -0.078 174.825 174.900 0.006 0.000 0.998 17 G CA 0.115 45.218 45.100 0.005 0.000 0.621 17 G HN 0.662 nan 8.290 nan 0.000 0.519 18 D N 1.238 121.642 120.400 0.007 0.000 2.449 18 D HA 0.375 5.014 4.640 -0.001 0.000 0.236 18 D C -0.194 176.112 176.300 0.011 0.000 1.149 18 D CA 0.351 54.357 54.000 0.009 0.000 0.878 18 D CB 0.849 41.655 40.800 0.009 0.000 1.198 18 D HN 0.185 nan 8.370 nan 0.000 0.446 19 D N 2.349 122.757 120.400 0.014 0.000 2.485 19 D HA 0.130 4.769 4.640 -0.001 0.000 0.229 19 D C 1.040 177.354 176.300 0.023 0.000 1.101 19 D CA -0.396 53.614 54.000 0.016 0.000 0.906 19 D CB 0.523 41.333 40.800 0.016 0.000 1.019 19 D HN 0.249 nan 8.370 nan 0.000 0.516 20 L N 2.386 123.623 121.223 0.023 0.000 2.201 20 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 20 L C 2.410 179.308 176.870 0.046 0.000 1.105 20 L CA 1.057 55.915 54.840 0.031 0.000 0.775 20 L CB -0.042 42.033 42.059 0.025 0.000 0.913 20 L HN 0.398 nan 8.230 nan 0.000 0.440 21 A N -0.484 122.361 122.820 0.043 0.000 1.873 21 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 21 A C 2.231 179.860 177.584 0.076 0.000 1.186 21 A CA 1.333 53.404 52.037 0.058 0.000 0.616 21 A CB -0.337 18.683 19.000 0.033 0.000 0.823 21 A HN 0.297 nan 8.150 nan 0.000 0.442 22 E N 0.178 120.410 120.200 0.053 0.000 2.049 22 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 22 E C 2.088 178.719 176.600 0.052 0.000 1.007 22 E CA 1.466 57.896 56.400 0.050 0.000 0.809 22 E CB -0.554 29.166 29.700 0.034 0.000 0.749 22 E HN 0.675 nan 8.360 nan 0.000 0.450 23 L N 0.182 121.432 121.223 0.045 0.000 2.046 23 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 23 L C 2.623 179.520 176.870 0.047 0.000 1.077 23 L CA 1.014 55.877 54.840 0.038 0.000 0.747 23 L CB -0.412 41.665 42.059 0.030 0.000 0.896 23 L HN 0.072 nan 8.230 nan 0.000 0.432 24 I N -1.068 119.545 120.570 0.073 0.000 2.277 24 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 24 I C 2.571 178.743 176.117 0.091 0.000 1.094 24 I CA 0.920 62.275 61.300 0.092 0.000 1.393 24 I CB -0.156 37.937 38.000 0.154 0.000 1.078 24 I HN 0.088 nan 8.210 nan 0.000 0.417 25 S N 0.111 115.913 115.700 0.170 0.000 2.442 25 S HA -0.153 4.316 4.470 -0.001 0.000 0.236 25 S C 2.165 176.800 174.600 0.058 0.000 1.007 25 S CA 1.361 59.668 58.200 0.178 0.000 0.965 25 S CB -0.167 63.153 63.200 0.201 0.000 0.773 25 S HN 0.366 nan 8.310 nan 0.000 0.504 26 S N 0.889 116.614 115.700 0.041 0.000 2.402 26 S HA 0.049 4.519 4.470 -0.001 0.000 0.229 26 S C 1.760 176.356 174.600 -0.007 0.000 1.021 26 S CA 0.856 59.066 58.200 0.018 0.000 0.974 26 S CB -0.011 63.201 63.200 0.020 0.000 0.800 26 S HN 0.408 nan 8.310 nan 0.000 0.484 27 R N -0.163 120.325 120.500 -0.020 0.000 2.334 27 R HA 0.293 4.633 4.340 -0.001 0.000 0.212 27 R C -0.696 175.564 176.300 -0.068 0.000 0.897 27 R CA 0.148 56.230 56.100 -0.030 0.000 1.056 27 R CB 0.791 31.084 30.300 -0.011 0.000 1.046 27 R HN 0.093 nan 8.270 nan 0.000 0.513 28 V N 0.921 120.746 119.914 -0.149 0.000 2.686 28 V HA 0.287 4.406 4.120 -0.001 0.000 0.306 28 V C -0.743 175.137 176.094 -0.356 0.000 1.065 28 V CA -1.119 61.011 62.300 -0.283 0.000 0.894 28 V CB 2.186 33.672 31.823 -0.562 0.000 1.004 28 V HN 0.101 nan 8.190 nan 0.000 0.424 29 R N 3.411 123.772 120.500 -0.232 0.000 2.298 29 R HA 0.448 4.788 4.340 -0.001 0.000 0.310 29 R C -1.428 174.738 176.300 -0.224 0.000 1.068 29 R CA -0.169 55.841 56.100 -0.151 0.000 0.957 29 R CB 0.445 30.712 30.300 -0.056 0.000 1.003 29 R HN 0.471 nan 8.270 nan 0.000 0.454 30 F N 2.237 122.233 119.950 0.077 0.000 2.399 30 F HA 0.343 4.869 4.527 -0.001 0.000 0.328 30 F C 0.342 176.179 175.800 0.062 0.000 1.084 30 F CA -0.376 57.668 58.000 0.074 0.000 1.053 30 F CB 1.615 40.643 39.000 0.046 0.000 1.209 30 F HN 0.498 nan 8.300 nan 0.000 0.502 31 E N 0.286 120.676 120.200 0.318 0.000 2.277 31 E HA 0.237 4.586 4.350 -0.001 0.000 0.266 31 E C -1.472 175.210 176.600 0.138 0.000 0.901 31 E CA -1.135 55.374 56.400 0.182 0.000 0.782 31 E CB 1.305 31.088 29.700 0.139 0.000 1.228 31 E HN 0.367 nan 8.360 nan 0.000 0.424 32 D N 0.805 121.253 120.400 0.081 0.000 2.531 32 D HA 0.099 4.738 4.640 -0.001 0.000 0.239 32 D C 1.070 177.394 176.300 0.040 0.000 1.144 32 D CA 1.719 55.744 54.000 0.041 0.000 0.869 32 D CB 0.892 41.708 40.800 0.027 0.000 1.160 32 D HN 0.793 nan 8.370 nan 0.000 0.484 33 G N 2.647 111.458 108.800 0.019 0.000 2.213 33 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.236 33 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.236 33 G C 0.174 175.092 174.900 0.030 0.000 0.991 33 G CA -0.153 44.957 45.100 0.017 0.000 0.629 33 G HN 0.522 nan 8.290 nan 0.000 0.517 34 D N 0.119 120.555 120.400 0.061 0.000 2.390 34 D HA 0.418 5.057 4.640 -0.001 0.000 0.236 34 D C 0.543 176.858 176.300 0.024 0.000 1.189 34 D CA 0.419 54.472 54.000 0.088 0.000 0.887 34 D CB 1.471 42.404 40.800 0.221 0.000 1.198 34 D HN 0.282 nan 8.370 nan 0.000 0.444 35 V N 2.379 122.308 119.914 0.024 0.000 2.407 35 V HA 0.194 4.313 4.120 -0.001 0.000 0.291 35 V C -0.188 175.911 176.094 0.010 0.000 1.018 35 V CA -0.949 61.349 62.300 -0.002 0.000 0.842 35 V CB 1.517 33.339 31.823 -0.001 0.000 0.996 35 V HN 0.297 nan 8.190 nan 0.000 0.426 36 L N 7.175 128.399 121.223 0.002 0.000 2.290 36 L HA 0.612 4.951 4.340 -0.001 0.000 0.284 36 L C -0.312 176.563 176.870 0.009 0.000 1.078 36 L CA 0.399 55.260 54.840 0.035 0.000 0.815 36 L CB 1.385 43.470 42.059 0.043 0.000 1.162 36 L HN 0.459 nan 8.230 nan 0.000 0.435 37 V N 5.976 125.894 119.914 0.006 0.000 2.417 37 V HA 0.585 4.704 4.120 -0.001 0.000 0.291 37 V C -0.416 175.684 176.094 0.010 0.000 1.024 37 V CA -0.668 61.636 62.300 0.007 0.000 0.861 37 V CB 1.650 33.476 31.823 0.006 0.000 0.985 37 V HN 0.541 nan 8.190 nan 0.000 0.436 38 V N 3.619 123.542 119.914 0.016 0.000 2.531 38 V HA 0.327 4.447 4.120 -0.001 0.000 0.301 38 V C 0.149 176.253 176.094 0.017 0.000 1.034 38 V CA -0.675 61.634 62.300 0.016 0.000 0.865 38 V CB 1.870 33.704 31.823 0.019 0.000 0.995 38 V HN 1.060 nan 8.190 nan 0.000 0.424 39 C N 4.055 123.362 119.300 0.013 0.000 2.657 39 C HA 0.179 4.639 4.460 -0.001 0.000 0.420 39 C C 2.250 177.246 174.990 0.009 0.000 1.323 39 C CA 0.643 59.669 59.018 0.013 0.000 1.894 39 C CB 0.545 28.289 27.740 0.006 0.000 2.681 39 C HN 1.163 nan 8.230 nan 0.000 0.613 40 S N 2.645 118.350 115.700 0.008 0.000 2.481 40 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 40 S C 1.612 176.196 174.600 -0.026 0.000 0.996 40 S CA 1.462 59.654 58.200 -0.014 0.000 0.942 40 S CB -0.735 62.446 63.200 -0.033 0.000 0.768 40 S HN 1.046 nan 8.310 nan 0.000 0.520 41 T N 1.176 115.721 114.554 -0.015 0.000 2.821 41 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 41 T C 1.968 176.662 174.700 -0.011 0.000 1.046 41 T CA 1.349 63.441 62.100 -0.015 0.000 1.139 41 T CB -1.208 67.657 68.868 -0.005 0.000 0.871 41 T HN 0.622 nan 8.240 nan 0.000 0.454 42 V N 0.421 120.332 119.914 -0.005 0.000 2.515 42 V HA 0.007 4.127 4.120 -0.001 0.000 0.250 42 V C 2.572 178.664 176.094 -0.003 0.000 1.058 42 V CA 0.882 63.181 62.300 -0.001 0.000 1.064 42 V CB -1.090 30.736 31.823 0.004 0.000 0.675 42 V HN 0.385 nan 8.190 nan 0.000 0.461 43 I N 1.203 121.768 120.570 -0.008 0.000 2.142 43 I HA -0.173 3.997 4.170 -0.001 0.000 0.240 43 I C 2.835 178.941 176.117 -0.019 0.000 1.078 43 I CA 2.032 63.326 61.300 -0.011 0.000 1.343 43 I CB -1.582 36.411 38.000 -0.013 0.000 1.046 43 I HN 0.353 nan 8.210 nan 0.000 0.405 44 S N 0.666 116.346 115.700 -0.033 0.000 2.387 44 S HA -0.220 4.250 4.470 -0.001 0.000 0.230 44 S C 2.009 176.598 174.600 -0.018 0.000 1.035 44 S CA 1.536 59.714 58.200 -0.037 0.000 1.014 44 S CB -0.172 62.997 63.200 -0.051 0.000 0.836 44 S HN 0.401 nan 8.310 nan 0.000 0.466 45 K N 0.984 121.377 120.400 -0.011 0.000 2.025 45 K HA 0.057 4.376 4.320 -0.001 0.000 0.207 45 K C 2.419 179.018 176.600 -0.001 0.000 1.049 45 K CA 1.052 57.337 56.287 -0.003 0.000 0.933 45 K CB -0.339 32.161 32.500 0.000 0.000 0.714 45 K HN 0.311 nan 8.250 nan 0.000 0.438 46 A N 1.540 124.359 122.820 -0.001 0.000 1.978 46 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 46 A C 1.415 178.999 177.584 -0.000 0.000 1.170 46 A CA 1.674 53.712 52.037 0.001 0.000 0.636 46 A CB -0.318 18.684 19.000 0.003 0.000 0.810 46 A HN 0.355 nan 8.150 nan 0.000 0.448 47 E N -1.366 118.832 120.200 -0.004 0.000 2.444 47 E HA 0.344 4.694 4.350 -0.001 0.000 0.191 47 E C 0.647 177.245 176.600 -0.003 0.000 1.041 47 E CA 0.104 56.501 56.400 -0.004 0.000 0.883 47 E CB 0.005 29.701 29.700 -0.007 0.000 1.024 47 E HN 0.687 nan 8.360 nan 0.000 0.470 48 G N 2.635 111.434 108.800 -0.002 0.000 2.324 48 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.292 48 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.292 48 G C 0.463 175.364 174.900 0.002 0.000 1.079 48 G CA -0.189 44.911 45.100 0.000 0.000 1.026 48 G HN 0.114 nan 8.290 nan 0.000 0.506 49 R N -0.527 119.973 120.500 0.000 0.000 2.466 49 R HA 0.249 4.589 4.340 -0.001 0.000 0.279 49 R C 1.261 177.573 176.300 0.020 0.000 0.976 49 R CA -0.233 55.869 56.100 0.003 0.000 1.081 49 R CB 0.162 30.452 30.300 -0.017 0.000 1.215 49 R HN 0.609 nan 8.270 nan 0.000 0.546 50 I N 1.974 122.558 120.570 0.023 0.000 2.496 50 I HA 0.079 4.248 4.170 -0.001 0.000 0.285 50 I C 0.481 176.628 176.117 0.050 0.000 1.080 50 I CA 0.032 61.356 61.300 0.040 0.000 1.404 50 I CB 0.401 38.419 38.000 0.031 0.000 1.403 50 I HN -0.290 nan 8.210 nan 0.000 0.539 51 R N 5.190 125.745 120.500 0.092 0.000 2.854 51 R HA 0.560 4.899 4.340 -0.001 0.000 0.271 51 R C -0.932 175.447 176.300 0.132 0.000 0.994 51 R CA -0.955 55.203 56.100 0.097 0.000 0.945 51 R CB 1.593 32.008 30.300 0.193 0.000 1.194 51 R HN 0.474 nan 8.270 nan 0.000 0.476 52 R N 1.874 122.418 120.500 0.075 0.000 2.428 52 R HA 0.345 4.685 4.340 -0.001 0.000 0.294 52 R C 0.903 177.328 176.300 0.209 0.000 1.000 52 R CA -0.607 55.555 56.100 0.104 0.000 0.960 52 R CB 0.919 31.239 30.300 0.034 0.000 1.076 52 R HN 0.451 nan 8.270 nan 0.000 0.475 53 L N 1.743 123.128 121.223 0.269 0.000 2.013 53 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 53 L C 2.561 179.619 176.870 0.313 0.000 1.073 53 L CA 1.501 56.571 54.840 0.383 0.000 0.753 53 L CB -0.364 41.841 42.059 0.245 0.000 0.890 53 L HN 0.784 nan 8.230 nan 0.000 0.432 54 E N 1.121 121.407 120.200 0.143 0.000 2.339 54 E HA -0.280 4.069 4.350 -0.001 0.000 0.201 54 E C 1.365 177.967 176.600 0.003 0.000 1.015 54 E CA 1.573 58.016 56.400 0.072 0.000 0.841 54 E CB -0.061 29.662 29.700 0.037 0.000 0.754 54 E HN 0.631 nan 8.360 nan 0.000 0.508 55 E N -0.700 119.434 120.200 -0.110 0.000 2.502 55 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 55 E C -0.422 175.900 176.600 -0.463 0.000 1.062 55 E CA -0.037 56.162 56.400 -0.335 0.000 0.867 55 E CB 0.007 29.402 29.700 -0.509 0.000 0.888 55 E HN 0.147 nan 8.360 nan 0.000 0.510 56 F N 0.688 120.643 119.950 0.008 0.000 2.482 56 F HA 0.286 4.812 4.527 -0.001 0.000 0.331 56 F C 0.114 175.919 175.800 0.007 0.000 1.115 56 F CA -1.231 56.771 58.000 0.002 0.000 0.955 56 F CB 1.211 40.209 39.000 -0.004 0.000 1.136 56 F HN -0.250 nan 8.300 nan 0.000 0.452 57 N N 4.388 123.184 118.700 0.161 0.000 2.485 57 N HA 0.357 5.096 4.740 -0.001 0.000 0.243 57 N C -2.719 172.846 175.510 0.092 0.000 0.987 57 N CA -1.872 51.235 53.050 0.095 0.000 0.940 57 N CB 1.033 39.551 38.487 0.052 0.000 1.122 57 N HN 0.155 nan 8.380 nan 0.000 0.509 58 P HA 0.035 nan 4.420 nan 0.000 0.270 58 P C -0.218 177.107 177.300 0.042 0.000 1.242 58 P CA -0.208 62.928 63.100 0.061 0.000 0.768 58 P CB 0.875 32.609 31.700 0.057 0.000 0.820 59 S N 2.857 118.577 115.700 0.034 0.000 2.606 59 S HA 0.016 4.485 4.470 -0.001 0.000 0.257 59 S C 1.381 175.993 174.600 0.019 0.000 1.327 59 S CA -0.370 57.844 58.200 0.024 0.000 0.984 59 S CB 0.424 63.635 63.200 0.018 0.000 0.941 59 S HN 0.484 nan 8.310 nan 0.000 0.576 60 E N 0.747 120.956 120.200 0.014 0.000 2.085 60 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 60 E C 2.154 178.760 176.600 0.010 0.000 0.994 60 E CA 1.153 57.559 56.400 0.012 0.000 0.801 60 E CB -0.325 29.379 29.700 0.008 0.000 0.743 60 E HN 0.741 nan 8.360 nan 0.000 0.453 61 R N 1.019 121.524 120.500 0.008 0.000 2.075 61 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 61 R C 2.373 178.678 176.300 0.009 0.000 1.126 61 R CA 1.232 57.336 56.100 0.005 0.000 0.963 61 R CB -0.199 30.102 30.300 0.001 0.000 0.858 61 R HN 0.175 nan 8.270 nan 0.000 0.435 62 A N 1.228 124.053 122.820 0.009 0.000 1.933 62 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 62 A C 1.992 179.591 177.584 0.025 0.000 1.175 62 A CA 1.356 53.400 52.037 0.012 0.000 0.628 62 A CB -0.305 18.700 19.000 0.008 0.000 0.814 62 A HN 0.283 nan 8.150 nan 0.000 0.444 63 K N -0.347 120.068 120.400 0.025 0.000 2.025 63 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 63 K C 1.951 178.567 176.600 0.026 0.000 1.049 63 K CA 1.377 57.681 56.287 0.028 0.000 0.933 63 K CB -0.186 32.328 32.500 0.024 0.000 0.714 63 K HN 0.594 nan 8.250 nan 0.000 0.438 64 E N 0.792 121.003 120.200 0.019 0.000 2.085 64 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 64 E C 2.162 178.778 176.600 0.026 0.000 0.994 64 E CA 1.052 57.461 56.400 0.015 0.000 0.801 64 E CB -0.274 29.429 29.700 0.005 0.000 0.743 64 E HN 0.351 nan 8.360 nan 0.000 0.453 65 I N 1.390 121.980 120.570 0.033 0.000 2.202 65 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 65 I C 2.649 178.809 176.117 0.072 0.000 1.091 65 I CA 1.009 62.340 61.300 0.051 0.000 1.368 65 I CB -0.321 37.703 38.000 0.040 0.000 1.058 65 I HN 0.022 nan 8.210 nan 0.000 0.410 66 A N 0.697 123.555 122.820 0.064 0.000 1.902 66 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 66 A C 2.518 180.145 177.584 0.071 0.000 1.181 66 A CA 1.746 53.829 52.037 0.076 0.000 0.623 66 A CB -0.869 18.175 19.000 0.073 0.000 0.818 66 A HN 0.428 nan 8.150 nan 0.000 0.443 67 A N -0.433 122.421 122.820 0.057 0.000 2.024 67 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 67 A C 2.221 179.847 177.584 0.070 0.000 1.164 67 A CA 1.651 53.718 52.037 0.050 0.000 0.643 67 A CB -0.413 18.606 19.000 0.032 0.000 0.806 67 A HN 0.562 nan 8.150 nan 0.000 0.451 68 R N -0.672 119.885 120.500 0.095 0.000 2.161 68 R HA 0.109 4.449 4.340 -0.001 0.000 0.213 68 R C 1.500 177.963 176.300 0.273 0.000 1.055 68 R CA 1.352 57.549 56.100 0.162 0.000 0.996 68 R CB -0.186 30.219 30.300 0.176 0.000 0.901 68 R HN 0.798 nan 8.270 nan 0.000 0.456 69 I N -3.925 116.753 120.570 0.179 0.000 4.009 69 I HA 0.439 4.608 4.170 -0.001 0.000 0.331 69 I C 0.364 176.525 176.117 0.073 0.000 1.462 69 I CA -0.179 61.194 61.300 0.120 0.000 1.117 69 I CB 0.895 38.945 38.000 0.083 0.000 1.091 69 I HN 0.051 nan 8.210 nan 0.000 0.410 70 G N 2.531 111.376 108.800 0.075 0.000 2.371 70 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.299 70 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.299 70 G C -0.225 174.688 174.900 0.021 0.000 1.014 70 G CA 0.376 45.502 45.100 0.043 0.000 1.097 70 G HN 0.646 nan 8.290 nan 0.000 0.512 71 K N -0.098 120.324 120.400 0.037 0.000 2.480 71 K HA 0.570 4.889 4.320 -0.001 0.000 0.258 71 K C -2.750 173.881 176.600 0.051 0.000 0.990 71 K CA -2.178 54.120 56.287 0.018 0.000 0.857 71 K CB 2.628 35.151 32.500 0.039 0.000 1.384 71 K HN 0.010 nan 8.250 nan 0.000 0.446 72 P HA 0.029 nan 4.420 nan 0.000 0.271 72 P C 0.147 177.517 177.300 0.117 0.000 1.220 72 P CA 0.046 63.191 63.100 0.075 0.000 0.768 72 P CB 1.005 32.745 31.700 0.068 0.000 0.848 73 A N 3.732 126.603 122.820 0.085 0.000 1.997 73 A HA -0.250 4.070 4.320 -0.001 0.000 0.221 73 A C 1.953 179.581 177.584 0.074 0.000 1.172 73 A CA 1.828 53.909 52.037 0.074 0.000 0.645 73 A CB -0.919 18.115 19.000 0.057 0.000 0.813 73 A HN 0.541 nan 8.150 nan 0.000 0.454 74 E N -1.536 118.724 120.200 0.099 0.000 2.152 74 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 74 E C 1.550 178.157 176.600 0.012 0.000 0.983 74 E CA 0.957 57.421 56.400 0.107 0.000 0.818 74 E CB -0.307 29.497 29.700 0.174 0.000 0.758 74 E HN 0.713 nan 8.360 nan 0.000 0.467 75 F N 0.174 120.075 119.950 -0.082 0.000 2.146 75 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 75 F C 1.845 177.539 175.800 -0.177 0.000 1.096 75 F CA 0.911 58.822 58.000 -0.149 0.000 1.275 75 F CB -0.116 38.837 39.000 -0.077 0.000 1.008 75 F HN -0.153 nan 8.300 nan 0.000 0.480 76 V N 0.236 120.120 119.914 -0.050 0.000 2.358 76 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 76 V C 2.347 178.320 176.094 -0.203 0.000 1.047 76 V CA 2.020 64.251 62.300 -0.115 0.000 1.035 76 V CB -0.873 30.964 31.823 0.022 0.000 0.658 76 V HN 0.336 nan 8.190 nan 0.000 0.452 77 Q N 0.780 120.485 119.800 -0.158 0.000 2.112 77 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 77 Q C 2.140 177.963 176.000 -0.295 0.000 0.987 77 Q CA 2.413 58.135 55.803 -0.135 0.000 0.858 77 Q CB -0.689 28.046 28.738 -0.005 0.000 0.905 77 Q HN 0.603 nan 8.270 nan 0.000 0.420 78 A N -0.736 121.663 122.820 -0.702 0.000 1.877 78 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 78 A C 2.302 179.561 177.584 -0.541 0.000 1.186 78 A CA 1.724 53.133 52.037 -1.046 0.000 0.620 78 A CB -0.936 17.062 19.000 -1.670 0.000 0.822 78 A HN 0.276 nan 8.150 nan 0.000 0.443 79 V N 0.350 119.931 119.914 -0.554 0.000 2.332 79 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 79 V C 2.562 178.536 176.094 -0.200 0.000 1.055 79 V CA 2.057 64.131 62.300 -0.376 0.000 1.038 79 V CB -0.840 30.747 31.823 -0.394 0.000 0.651 79 V HN 0.583 nan 8.190 nan 0.000 0.450 80 L N -0.476 120.648 121.223 -0.165 0.000 2.131 80 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 80 L C 2.463 179.298 176.870 -0.058 0.000 1.092 80 L CA 1.589 56.377 54.840 -0.086 0.000 0.759 80 L CB -0.653 41.371 42.059 -0.059 0.000 0.903 80 L HN 0.385 nan 8.230 nan 0.000 0.435 81 E N -0.101 120.065 120.200 -0.057 0.000 2.285 81 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 81 E C 1.412 178.012 176.600 0.000 0.000 0.997 81 E CA 0.473 56.873 56.400 -0.001 0.000 0.845 81 E CB 0.187 29.926 29.700 0.065 0.000 0.782 81 E HN 0.274 nan 8.360 nan 0.000 0.491 82 E N 0.456 120.635 120.200 -0.035 0.000 2.437 82 E HA 0.065 4.414 4.350 -0.001 0.000 0.189 82 E C -0.826 175.777 176.600 0.005 0.000 1.054 82 E CA -0.070 56.328 56.400 -0.003 0.000 0.874 82 E CB 0.401 30.086 29.700 -0.024 0.000 1.011 82 E HN -0.104 nan 8.360 nan 0.000 0.474 83 S N -0.481 115.206 115.700 -0.021 0.000 2.568 83 S HA 0.235 4.705 4.470 -0.001 0.000 0.293 83 S C 0.277 174.855 174.600 -0.037 0.000 1.089 83 S CA -0.810 57.368 58.200 -0.036 0.000 0.945 83 S CB 1.535 64.706 63.200 -0.049 0.000 1.077 83 S HN 0.301 nan 8.310 nan 0.000 0.485 84 E N 0.580 120.748 120.200 -0.054 0.000 2.431 84 E HA 0.269 4.618 4.350 -0.001 0.000 0.200 84 E C 0.099 176.670 176.600 -0.047 0.000 0.995 84 E CA 0.076 56.447 56.400 -0.047 0.000 0.915 84 E CB 0.893 30.561 29.700 -0.052 0.000 0.930 84 E HN 0.604 nan 8.360 nan 0.000 0.496 85 E N 0.697 120.863 120.200 -0.057 0.000 2.352 85 E HA 0.326 4.675 4.350 -0.001 0.000 0.280 85 E C -1.826 174.745 176.600 -0.049 0.000 0.930 85 E CA -0.585 55.786 56.400 -0.050 0.000 0.765 85 E CB 2.888 32.554 29.700 -0.056 0.000 1.219 85 E HN -0.086 nan 8.360 nan 0.000 0.434 86 V N 5.514 125.406 119.914 -0.037 0.000 2.427 86 V HA 0.277 4.396 4.120 -0.001 0.000 0.286 86 V C 0.688 176.765 176.094 -0.029 0.000 1.034 86 V CA -0.111 62.170 62.300 -0.030 0.000 0.893 86 V CB 1.465 33.274 31.823 -0.023 0.000 0.982 86 V HN 0.742 nan 8.190 nan 0.000 0.452 87 L N 4.621 125.828 121.223 -0.027 0.000 2.577 87 L HA 0.404 4.744 4.340 -0.001 0.000 0.225 87 L C -0.071 176.780 176.870 -0.030 0.000 1.053 87 L CA 0.478 55.302 54.840 -0.027 0.000 0.866 87 L CB 0.483 42.526 42.059 -0.027 0.000 1.132 87 L HN 0.316 nan 8.230 nan 0.000 0.486 88 L N 0.779 121.981 121.223 -0.035 0.000 2.493 88 L HA 0.257 4.597 4.340 -0.001 0.000 0.265 88 L C -0.939 175.891 176.870 -0.067 0.000 0.954 88 L CA -0.030 54.761 54.840 -0.082 0.000 0.844 88 L CB 2.151 44.111 42.059 -0.164 0.000 1.302 88 L HN 0.134 nan 8.230 nan 0.000 0.405 89 D N 1.742 122.112 120.400 -0.050 0.000 2.500 89 D HA 0.081 4.720 4.640 -0.001 0.000 0.218 89 D C -0.216 176.109 176.300 0.041 0.000 1.140 89 D CA 0.165 54.163 54.000 -0.002 0.000 0.830 89 D CB 0.669 41.485 40.800 0.026 0.000 1.055 89 D HN 0.166 nan 8.370 nan 0.000 0.512 90 F N 1.511 121.344 119.950 -0.195 0.000 2.574 90 F HA 0.463 4.989 4.527 -0.001 0.000 0.313 90 F C -2.292 173.280 175.800 -0.380 0.000 1.130 90 F CA -1.935 55.938 58.000 -0.211 0.000 0.936 90 F CB 2.564 41.491 39.000 -0.121 0.000 1.219 90 F HN -0.356 nan 8.300 nan 0.000 0.445 91 P HA 0.184 nan 4.420 nan 0.000 0.268 91 P C -1.078 175.892 177.300 -0.550 0.000 1.329 91 P CA 0.342 62.535 63.100 -1.511 0.000 0.899 91 P CB -0.098 30.772 31.700 -1.384 0.000 1.378 92 F N -1.980 117.814 119.950 -0.259 0.000 2.629 92 F HA 0.615 5.141 4.527 -0.001 0.000 0.316 92 F C -0.844 174.919 175.800 -0.062 0.000 1.081 92 F CA -2.157 55.767 58.000 -0.127 0.000 0.954 92 F CB 0.585 39.523 39.000 -0.104 0.000 1.337 92 F HN -0.400 nan 8.300 nan 0.000 0.474 93 L N 3.289 124.646 121.223 0.225 0.000 2.268 93 L HA 0.522 4.861 4.340 -0.001 0.000 0.289 93 L C -1.099 175.879 176.870 0.180 0.000 1.064 93 L CA -0.570 54.350 54.840 0.133 0.000 0.824 93 L CB 0.466 42.584 42.059 0.099 0.000 1.202 93 L HN 0.694 nan 8.230 nan 0.000 0.433 94 L N 7.104 128.417 121.223 0.150 0.000 2.287 94 L HA 0.758 5.097 4.340 -0.001 0.000 0.287 94 L C -0.575 176.312 176.870 0.028 0.000 1.022 94 L CA -0.280 54.639 54.840 0.132 0.000 0.814 94 L CB 1.551 43.729 42.059 0.198 0.000 1.217 94 L HN 0.464 nan 8.230 nan 0.000 0.420 95 V N 1.889 121.797 119.914 -0.010 0.000 3.130 95 V HA 0.635 4.755 4.120 -0.001 0.000 0.310 95 V C -0.753 175.280 176.094 -0.101 0.000 1.158 95 V CA -1.196 61.074 62.300 -0.050 0.000 1.029 95 V CB 1.780 33.574 31.823 -0.049 0.000 1.057 95 V HN 0.790 nan 8.190 nan 0.000 0.436 96 K N 2.590 122.916 120.400 -0.123 0.000 2.273 96 K HA 0.762 5.081 4.320 -0.001 0.000 0.287 96 K C 0.151 176.628 176.600 -0.205 0.000 1.089 96 K CA 0.239 56.408 56.287 -0.197 0.000 0.909 96 K CB 0.642 33.033 32.500 -0.181 0.000 1.123 96 K HN 1.306 nan 8.250 nan 0.000 0.473 97 A N 4.256 126.906 122.820 -0.284 0.000 2.346 97 A HA 0.154 4.473 4.320 -0.001 0.000 0.252 97 A C 0.587 178.045 177.584 -0.210 0.000 1.089 97 A CA -0.234 51.681 52.037 -0.203 0.000 0.797 97 A CB 0.394 19.281 19.000 -0.190 0.000 1.047 97 A HN 0.963 nan 8.150 nan 0.000 0.494 98 K N -0.207 120.169 120.400 -0.039 0.000 2.097 98 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 98 K C 1.358 177.961 176.600 0.004 0.000 1.050 98 K CA 1.920 58.202 56.287 -0.008 0.000 0.938 98 K CB -0.359 32.175 32.500 0.058 0.000 0.718 98 K HN 0.806 nan 8.250 nan 0.000 0.442 99 F N -1.314 118.614 119.950 -0.037 0.000 2.502 99 F HA 0.143 4.670 4.527 -0.001 0.000 0.298 99 F C 1.221 177.029 175.800 0.012 0.000 1.111 99 F CA 0.898 58.897 58.000 -0.002 0.000 1.445 99 F CB -0.095 38.911 39.000 0.011 0.000 1.081 99 F HN 0.083 nan 8.300 nan 0.000 0.558 100 G N -0.166 108.197 108.800 -0.728 0.000 3.288 100 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.195 100 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.195 100 G C -0.252 173.805 174.900 -1.406 0.000 1.093 100 G CA -0.223 44.435 45.100 -0.736 0.000 0.852 100 G HN 0.449 nan 8.290 nan 0.000 0.453 101 N N 1.019 118.877 118.700 -1.403 0.000 2.479 101 N HA 0.379 5.118 4.740 -0.001 0.000 0.257 101 N C 0.275 175.365 175.510 -0.700 0.000 1.232 101 N CA 0.209 52.658 53.050 -1.001 0.000 0.920 101 N CB 1.268 39.460 38.487 -0.492 0.000 1.105 101 N HN 0.207 nan 8.380 nan 0.000 0.444 102 V N 3.430 123.047 119.914 -0.496 0.000 2.408 102 V HA 0.328 4.447 4.120 -0.001 0.000 0.267 102 V C 0.239 176.194 176.094 -0.230 0.000 1.047 102 V CA -0.299 61.820 62.300 -0.302 0.000 0.937 102 V CB -0.639 31.046 31.823 -0.229 0.000 0.999 102 V HN 0.903 nan 8.190 nan 0.000 0.472 103 C N 2.949 122.157 119.300 -0.153 0.000 3.312 103 C HA 0.682 5.141 4.460 -0.001 0.000 0.332 103 C C -0.526 174.447 174.990 -0.029 0.000 1.340 103 C CA -1.080 57.882 59.018 -0.094 0.000 1.265 103 C CB 0.763 28.475 27.740 -0.047 0.000 1.563 103 C HN 0.482 nan 8.230 nan 0.000 0.471 104 V N 2.672 122.573 119.914 -0.023 0.000 2.585 104 V HA 0.174 4.293 4.120 -0.001 0.000 0.296 104 V C 0.907 177.035 176.094 0.057 0.000 1.035 104 V CA 1.276 63.587 62.300 0.019 0.000 1.084 104 V CB -0.084 31.707 31.823 -0.052 0.000 0.953 104 V HN 1.125 nan 8.190 nan 0.000 0.483 105 N N 3.038 121.785 118.700 0.079 0.000 2.696 105 N HA -0.268 4.472 4.740 -0.001 0.000 0.249 105 N C 0.790 176.301 175.510 0.002 0.000 1.090 105 N CA 0.451 53.535 53.050 0.056 0.000 0.716 105 N CB -0.927 37.688 38.487 0.214 0.000 1.020 105 N HN 1.389 nan 8.380 nan 0.000 0.548 106 A N -1.386 121.447 122.820 0.023 0.000 2.750 106 A HA -0.096 4.223 4.320 -0.001 0.000 0.298 106 A C 1.811 179.512 177.584 0.196 0.000 1.500 106 A CA 1.883 53.972 52.037 0.087 0.000 0.891 106 A CB -1.977 17.047 19.000 0.039 0.000 0.972 106 A HN 1.971 nan 8.150 nan 0.000 0.531 107 G N -2.594 106.291 108.800 0.141 0.000 2.148 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 107 G C 0.174 175.087 174.900 0.022 0.000 0.981 107 G CA 0.383 45.552 45.100 0.115 0.000 0.670 107 G HN 1.373 nan 8.290 nan 0.000 0.528 108 I N 0.805 121.386 120.570 0.017 0.000 2.588 108 I HA 0.332 4.502 4.170 -0.001 0.000 0.283 108 I C 0.222 176.408 176.117 0.116 0.000 1.119 108 I CA -0.115 61.186 61.300 0.002 0.000 1.419 108 I CB 0.961 38.882 38.000 -0.132 0.000 1.394 108 I HN 0.114 nan 8.210 nan 0.000 0.562 109 D N 4.065 124.524 120.400 0.098 0.000 2.375 109 D HA 0.561 5.201 4.640 -0.001 0.000 0.247 109 D C 0.167 176.538 176.300 0.119 0.000 1.061 109 D CA -0.338 53.721 54.000 0.098 0.000 0.834 109 D CB 1.926 42.750 40.800 0.040 0.000 1.247 109 D HN 0.539 nan 8.370 nan 0.000 0.489 110 A N 2.026 124.899 122.820 0.089 0.000 2.167 110 A HA 0.066 4.385 4.320 -0.001 0.000 0.208 110 A C 1.744 179.332 177.584 0.007 0.000 1.198 110 A CA 0.671 52.736 52.037 0.047 0.000 0.863 110 A CB -0.144 18.825 19.000 -0.051 0.000 0.904 110 A HN 0.512 nan 8.150 nan 0.000 0.484 111 S N -0.015 115.683 115.700 -0.004 0.000 2.489 111 S HA -0.005 4.464 4.470 -0.001 0.000 0.228 111 S C 1.134 175.733 174.600 -0.002 0.000 0.995 111 S CA 0.854 59.047 58.200 -0.012 0.000 0.934 111 S CB -0.307 62.883 63.200 -0.018 0.000 0.771 111 S HN 0.472 nan 8.310 nan 0.000 0.522 112 N N 1.412 120.116 118.700 0.007 0.000 2.236 112 N HA 0.195 4.934 4.740 -0.001 0.000 0.196 112 N C 0.114 175.630 175.510 0.011 0.000 1.114 112 N CA 0.407 53.461 53.050 0.007 0.000 0.859 112 N CB 1.350 39.841 38.487 0.007 0.000 0.982 112 N HN 0.542 nan 8.380 nan 0.000 0.493 113 V N -1.655 118.269 119.914 0.016 0.000 3.001 113 V HA 0.522 4.642 4.120 -0.001 0.000 0.314 113 V C 0.055 176.161 176.094 0.019 0.000 1.099 113 V CA -1.131 61.181 62.300 0.021 0.000 0.989 113 V CB 2.013 33.855 31.823 0.032 0.000 1.040 113 V HN -0.218 nan 8.190 nan 0.000 0.434 114 E N 0.973 121.185 120.200 0.020 0.000 2.435 114 E HA 0.059 4.408 4.350 -0.001 0.000 0.256 114 E C 1.210 177.823 176.600 0.022 0.000 1.245 114 E CA 0.412 56.822 56.400 0.017 0.000 0.989 114 E CB 0.273 29.982 29.700 0.015 0.000 0.983 114 E HN 0.957 nan 8.360 nan 0.000 0.480 115 E N 0.847 121.057 120.200 0.017 0.000 2.351 115 E HA -0.302 4.047 4.350 -0.001 0.000 0.249 115 E C 1.095 177.712 176.600 0.028 0.000 1.062 115 E CA 2.358 58.768 56.400 0.018 0.000 1.066 115 E CB -0.597 29.113 29.700 0.016 0.000 0.955 115 E HN 0.614 nan 8.360 nan 0.000 0.504 116 G N 0.149 108.973 108.800 0.040 0.000 3.523 116 G HA2 0.259 4.218 3.960 -0.001 0.000 0.270 116 G HA3 0.259 4.218 3.960 -0.001 0.000 0.270 116 G C -0.297 174.656 174.900 0.088 0.000 1.134 116 G CA 0.040 45.176 45.100 0.060 0.000 0.825 116 G HN 0.135 nan 8.290 nan 0.000 0.534 117 S N -0.654 115.095 115.700 0.081 0.000 2.664 117 S HA 0.780 5.250 4.470 -0.001 0.000 0.304 117 S C -0.554 174.119 174.600 0.121 0.000 1.099 117 S CA -0.440 57.822 58.200 0.102 0.000 1.003 117 S CB 1.726 64.968 63.200 0.070 0.000 1.092 117 S HN 0.161 nan 8.310 nan 0.000 0.525 118 L N 1.554 122.866 121.223 0.148 0.000 2.354 118 L HA 0.621 4.960 4.340 -0.001 0.000 0.264 118 L C -1.305 175.625 176.870 0.101 0.000 1.008 118 L CA -0.996 53.932 54.840 0.147 0.000 0.819 118 L CB 1.280 43.442 42.059 0.171 0.000 1.339 118 L HN 0.353 nan 8.230 nan 0.000 0.420 119 L N 2.815 124.082 121.223 0.074 0.000 2.262 119 L HA 0.480 4.819 4.340 -0.001 0.000 0.288 119 L C -0.379 176.496 176.870 0.008 0.000 1.035 119 L CA 0.007 54.868 54.840 0.035 0.000 0.820 119 L CB 0.781 42.851 42.059 0.018 0.000 1.204 119 L HN 0.381 nan 8.230 nan 0.000 0.424 120 L N 6.529 127.751 121.223 -0.002 0.000 2.453 120 L HA 0.457 4.796 4.340 -0.001 0.000 0.261 120 L C -1.812 174.987 176.870 -0.119 0.000 1.179 120 L CA -1.905 52.907 54.840 -0.047 0.000 0.813 120 L CB 0.349 42.401 42.059 -0.012 0.000 1.110 120 L HN 0.470 nan 8.230 nan 0.000 0.466 121 P HA 0.168 nan 4.420 nan 0.000 0.272 121 P C -2.620 174.497 177.300 -0.305 0.000 1.240 121 P CA -1.513 61.329 63.100 -0.429 0.000 0.791 121 P CB -0.444 30.642 31.700 -1.024 0.000 0.978 122 P HA 0.128 nan 4.420 nan 0.000 0.268 122 P C 1.240 178.494 177.300 -0.077 0.000 1.205 122 P CA 0.103 63.126 63.100 -0.129 0.000 0.771 122 P CB 0.263 31.910 31.700 -0.088 0.000 0.858 123 L N 0.859 122.073 121.223 -0.015 0.000 2.042 123 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 123 L C 0.950 177.866 176.870 0.076 0.000 1.076 123 L CA 1.759 56.619 54.840 0.033 0.000 0.749 123 L CB -0.239 41.837 42.059 0.029 0.000 0.893 123 L HN 0.458 nan 8.230 nan 0.000 0.432 124 D N -1.852 118.586 120.400 0.062 0.000 2.429 124 D HA 0.159 4.798 4.640 -0.001 0.000 0.255 124 D C -1.988 174.357 176.300 0.074 0.000 1.257 124 D CA -1.746 52.304 54.000 0.083 0.000 0.890 124 D CB 1.090 41.925 40.800 0.057 0.000 1.267 124 D HN -0.177 nan 8.370 nan 0.000 0.521 125 P HA -0.057 nan 4.420 nan 0.000 0.218 125 P C 0.849 178.190 177.300 0.069 0.000 1.149 125 P CA 0.758 63.910 63.100 0.087 0.000 0.817 125 P CB 0.566 32.354 31.700 0.147 0.000 0.785 126 D N -0.481 119.963 120.400 0.073 0.000 2.117 126 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 126 D C 2.339 178.656 176.300 0.028 0.000 0.982 126 D CA 1.656 55.682 54.000 0.043 0.000 0.828 126 D CB -1.154 39.668 40.800 0.036 0.000 0.967 126 D HN 0.110 nan 8.370 nan 0.000 0.464 127 G N 0.399 109.218 108.800 0.031 0.000 2.513 127 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 127 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 127 G C 1.872 176.781 174.900 0.014 0.000 1.160 127 G CA 1.440 46.553 45.100 0.021 0.000 0.767 127 G HN 0.264 nan 8.290 nan 0.000 0.571 128 S N 0.972 116.682 115.700 0.018 0.000 2.368 128 S HA 0.051 4.520 4.470 -0.001 0.000 0.224 128 S C 2.801 177.404 174.600 0.006 0.000 1.029 128 S CA 1.172 59.378 58.200 0.010 0.000 0.988 128 S CB -0.412 62.794 63.200 0.010 0.000 0.838 128 S HN 0.626 nan 8.310 nan 0.000 0.462 129 A N 1.367 124.192 122.820 0.009 0.000 1.933 129 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 129 A C 2.044 179.621 177.584 -0.012 0.000 1.175 129 A CA 1.727 53.764 52.037 -0.000 0.000 0.628 129 A CB -0.558 18.445 19.000 0.005 0.000 0.814 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 E N -0.156 120.040 120.200 -0.007 0.000 2.047 130 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 130 E C 1.943 178.533 176.600 -0.017 0.000 0.987 130 E CA 1.360 57.751 56.400 -0.014 0.000 0.799 130 E CB -0.085 29.612 29.700 -0.006 0.000 0.752 130 E HN 0.604 nan 8.360 nan 0.000 0.449 131 K N 0.200 120.594 120.400 -0.010 0.000 2.097 131 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 131 K C 2.100 178.691 176.600 -0.015 0.000 1.049 131 K CA 0.818 57.099 56.287 -0.009 0.000 0.933 131 K CB -0.123 32.376 32.500 -0.003 0.000 0.717 131 K HN 0.108 nan 8.250 nan 0.000 0.442 132 L N 1.577 122.790 121.223 -0.017 0.000 1.994 132 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 132 L C 2.303 179.142 176.870 -0.051 0.000 1.071 132 L CA 1.700 56.527 54.840 -0.023 0.000 0.745 132 L CB -0.574 41.475 42.059 -0.017 0.000 0.892 132 L HN 0.060 nan 8.230 nan 0.000 0.431 133 R N -0.866 119.597 120.500 -0.062 0.000 2.105 133 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 133 R C 2.423 178.675 176.300 -0.080 0.000 1.135 133 R CA 1.548 57.592 56.100 -0.094 0.000 0.967 133 R CB -0.218 30.035 30.300 -0.078 0.000 0.861 133 R HN 0.244 nan 8.270 nan 0.000 0.442 134 R N 0.671 121.140 120.500 -0.051 0.000 2.073 134 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 134 R C 2.179 178.459 176.300 -0.034 0.000 1.134 134 R CA 1.857 57.934 56.100 -0.038 0.000 0.952 134 R CB -0.487 29.799 30.300 -0.024 0.000 0.850 134 R HN 0.078 nan 8.270 nan 0.000 0.433 135 R N 0.255 120.738 120.500 -0.028 0.000 2.148 135 R HA 0.102 4.441 4.340 -0.001 0.000 0.227 135 R C 2.023 178.314 176.300 -0.015 0.000 1.103 135 R CA 1.441 57.533 56.100 -0.013 0.000 0.983 135 R CB -0.540 29.758 30.300 -0.003 0.000 0.874 135 R HN 0.433 nan 8.270 nan 0.000 0.451 136 I N -0.232 120.311 120.570 -0.044 0.000 2.286 136 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 136 I C 1.887 177.967 176.117 -0.061 0.000 1.104 136 I CA 0.621 61.881 61.300 -0.066 0.000 1.397 136 I CB -0.253 37.620 38.000 -0.213 0.000 1.072 136 I HN 0.173 nan 8.210 nan 0.000 0.417 137 L N 1.498 122.676 121.223 -0.074 0.000 2.042 137 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 137 L C 2.487 179.347 176.870 -0.017 0.000 1.076 137 L CA 2.047 56.857 54.840 -0.050 0.000 0.749 137 L CB -0.752 41.277 42.059 -0.051 0.000 0.893 137 L HN 0.411 nan 8.230 nan 0.000 0.432 138 E N -1.043 119.150 120.200 -0.011 0.000 2.299 138 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 138 E C 2.069 178.677 176.600 0.013 0.000 0.998 138 E CA 0.848 57.249 56.400 0.001 0.000 0.851 138 E CB -0.483 29.218 29.700 -0.000 0.000 0.795 138 E HN 0.574 nan 8.360 nan 0.000 0.492 139 L N 0.591 121.827 121.223 0.021 0.000 2.179 139 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 139 L C 1.897 178.798 176.870 0.052 0.000 1.096 139 L CA 1.221 56.085 54.840 0.039 0.000 0.779 139 L CB 0.032 42.123 42.059 0.055 0.000 0.922 139 L HN 0.137 nan 8.230 nan 0.000 0.443 140 T N -1.821 112.766 114.554 0.055 0.000 2.954 140 T HA 0.205 4.555 4.350 -0.001 0.000 0.252 140 T C 1.240 175.975 174.700 0.058 0.000 0.983 140 T CA 0.579 62.729 62.100 0.082 0.000 0.941 140 T CB 0.836 69.790 68.868 0.143 0.000 1.141 140 T HN 0.435 nan 8.240 nan 0.000 0.500 141 G N 2.424 111.243 108.800 0.031 0.000 2.175 141 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.265 141 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.265 141 G C 0.002 174.912 174.900 0.016 0.000 0.979 141 G CA 0.281 45.393 45.100 0.020 0.000 0.663 141 G HN 0.345 nan 8.290 nan 0.000 0.533 142 K N 0.393 120.802 120.400 0.014 0.000 2.138 142 K HA 0.470 4.790 4.320 -0.001 0.000 0.263 142 K C 0.600 177.161 176.600 -0.066 0.000 0.965 142 K CA -0.747 55.538 56.287 -0.003 0.000 0.868 142 K CB 1.016 33.544 32.500 0.046 0.000 1.083 142 K HN 0.350 nan 8.250 nan 0.000 0.443 143 R N 1.458 121.927 120.500 -0.052 0.000 2.220 143 R HA 0.252 4.591 4.340 -0.001 0.000 0.340 143 R C 0.125 176.365 176.300 -0.100 0.000 1.076 143 R CA -0.566 55.490 56.100 -0.073 0.000 0.920 143 R CB 0.381 30.656 30.300 -0.042 0.000 1.062 143 R HN 0.401 nan 8.270 nan 0.000 0.469 144 V N -0.689 119.127 119.914 -0.165 0.000 2.823 144 V HA 0.804 4.923 4.120 -0.001 0.000 0.312 144 V C 0.255 176.264 176.094 -0.142 0.000 1.072 144 V CA -0.922 61.266 62.300 -0.186 0.000 0.937 144 V CB 1.975 33.552 31.823 -0.410 0.000 1.013 144 V HN 0.702 nan 8.190 nan 0.000 0.430 145 G N 1.959 110.704 108.800 -0.092 0.000 2.444 145 G HA2 0.568 4.527 3.960 -0.001 0.000 0.268 145 G HA3 0.568 4.527 3.960 -0.001 0.000 0.268 145 G C -0.809 174.048 174.900 -0.070 0.000 1.203 145 G CA -0.545 44.515 45.100 -0.067 0.000 0.835 145 G HN 1.113 nan 8.290 nan 0.000 0.543 146 V N 2.658 122.539 119.914 -0.055 0.000 2.495 146 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 146 V C -0.128 175.957 176.094 -0.016 0.000 1.031 146 V CA -0.528 61.748 62.300 -0.040 0.000 0.871 146 V CB 1.536 33.332 31.823 -0.045 0.000 0.988 146 V HN 0.600 nan 8.190 nan 0.000 0.432 147 I N 5.402 125.971 120.570 -0.002 0.000 2.436 147 I HA 0.500 4.669 4.170 -0.001 0.000 0.289 147 I C -0.590 175.542 176.117 0.024 0.000 1.010 147 I CA -0.453 60.855 61.300 0.014 0.000 1.098 147 I CB 2.030 40.042 38.000 0.019 0.000 1.266 147 I HN 0.423 nan 8.210 nan 0.000 0.434 148 I N 5.420 126.012 120.570 0.037 0.000 2.353 148 I HA 0.325 4.494 4.170 -0.001 0.000 0.293 148 I C 0.449 176.609 176.117 0.072 0.000 0.992 148 I CA -0.238 61.089 61.300 0.046 0.000 1.268 148 I CB 1.703 39.729 38.000 0.043 0.000 1.387 148 I HN 0.596 nan 8.210 nan 0.000 0.478 149 T N 0.953 115.547 114.554 0.067 0.000 2.942 149 T HA 0.658 5.007 4.350 -0.001 0.000 0.289 149 T C -0.940 173.817 174.700 0.096 0.000 1.044 149 T CA -0.723 61.433 62.100 0.093 0.000 1.023 149 T CB 2.661 71.571 68.868 0.069 0.000 1.123 149 T HN 0.506 nan 8.240 nan 0.000 0.512 150 D N -0.071 120.412 120.400 0.140 0.000 2.655 150 D HA 0.464 5.104 4.640 -0.001 0.000 0.229 150 D C -0.883 175.525 176.300 0.180 0.000 1.229 150 D CA -0.273 53.807 54.000 0.133 0.000 0.807 150 D CB 2.331 43.225 40.800 0.158 0.000 1.514 150 D HN 0.885 nan 8.370 nan 0.000 0.444 151 T N 0.150 114.789 114.554 0.142 0.000 2.875 151 T HA 0.810 5.159 4.350 -0.001 0.000 0.284 151 T C -0.245 174.574 174.700 0.198 0.000 0.995 151 T CA -0.652 61.546 62.100 0.164 0.000 1.060 151 T CB 0.847 69.760 68.868 0.075 0.000 0.967 151 T HN 0.408 nan 8.240 nan 0.000 0.476 152 N N -0.347 118.534 118.700 0.303 0.000 2.396 152 N HA 0.594 5.333 4.740 -0.001 0.000 0.275 152 N C -0.077 175.562 175.510 0.216 0.000 1.218 152 N CA -1.258 51.904 53.050 0.187 0.000 0.812 152 N CB 1.754 40.247 38.487 0.010 0.000 1.592 152 N HN 0.915 nan 8.380 nan 0.000 0.480 153 G N 0.046 108.863 108.800 0.028 0.000 2.621 153 G HA2 0.563 4.522 3.960 -0.001 0.000 0.271 153 G HA3 0.563 4.522 3.960 -0.001 0.000 0.271 153 G C -0.567 174.343 174.900 0.015 0.000 1.236 153 G CA -0.148 44.940 45.100 -0.020 0.000 0.958 153 G HN 0.584 nan 8.290 nan 0.000 0.512 154 R N -1.925 118.565 120.500 -0.016 0.000 2.764 154 R HA 0.364 4.704 4.340 -0.001 0.000 0.270 154 R C -1.216 175.005 176.300 -0.132 0.000 1.014 154 R CA -0.681 55.409 56.100 -0.018 0.000 0.904 154 R CB 0.029 30.415 30.300 0.144 0.000 1.236 154 R HN 0.466 nan 8.270 nan 0.000 0.466 155 C N 1.734 120.879 119.300 -0.259 0.000 2.657 155 C HA 0.232 4.691 4.460 -0.001 0.000 0.420 155 C C 0.884 175.581 174.990 -0.489 0.000 1.323 155 C CA 0.426 59.060 59.018 -0.639 0.000 1.894 155 C CB -1.722 25.294 27.740 -1.205 0.000 2.681 155 C HN 0.820 nan 8.230 nan 0.000 0.613 156 F N -0.814 119.164 119.950 0.048 0.000 2.635 156 F HA -0.205 4.322 4.527 -0.001 0.000 0.502 156 F C 0.811 176.631 175.800 0.033 0.000 0.538 156 F CA 1.194 59.218 58.000 0.040 0.000 1.064 156 F CB -1.482 37.540 39.000 0.037 0.000 1.751 156 F HN 0.672 nan 8.300 nan 0.000 0.268 157 R N 0.330 120.911 120.500 0.134 0.000 2.750 157 R HA 0.749 5.088 4.340 -0.001 0.000 0.281 157 R C 0.085 176.410 176.300 0.040 0.000 0.972 157 R CA -1.149 55.007 56.100 0.092 0.000 0.912 157 R CB 2.149 32.505 30.300 0.093 0.000 1.187 157 R HN 0.032 nan 8.270 nan 0.000 0.464 158 R N 0.192 120.711 120.500 0.031 0.000 2.583 158 R HA 0.508 4.848 4.340 -0.001 0.000 0.268 158 R C 0.206 176.506 176.300 0.000 0.000 1.101 158 R CA 0.537 56.640 56.100 0.005 0.000 1.180 158 R CB 0.764 31.068 30.300 0.007 0.000 1.128 158 R HN 0.890 nan 8.270 nan 0.000 0.568 159 G N -0.654 108.137 108.800 -0.015 0.000 2.758 159 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 159 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 159 G C -0.756 174.142 174.900 -0.003 0.000 1.389 159 G CA -0.475 44.618 45.100 -0.012 0.000 0.845 159 G HN 0.731 nan 8.290 nan 0.000 0.572 160 V N -1.567 118.347 119.914 0.001 0.000 2.667 160 V HA 0.952 5.071 4.120 -0.001 0.000 0.308 160 V C 0.743 176.841 176.094 0.007 0.000 1.048 160 V CA -0.001 62.318 62.300 0.031 0.000 0.928 160 V CB 1.299 33.139 31.823 0.029 0.000 1.004 160 V HN 2.367 nan 8.190 nan 0.000 0.444 161 V N 0.544 120.457 119.914 -0.001 0.000 3.074 161 V HA 1.002 5.121 4.120 -0.001 0.000 0.314 161 V C 0.542 176.542 176.094 -0.158 0.000 1.117 161 V CA -0.156 62.062 62.300 -0.137 0.000 1.014 161 V CB 1.427 33.083 31.823 -0.279 0.000 1.057 161 V HN 1.432 nan 8.190 nan 0.000 0.438 162 G N 0.700 109.395 108.800 -0.175 0.000 2.442 162 G HA2 0.543 4.502 3.960 -0.001 0.000 0.249 162 G HA3 0.543 4.502 3.960 -0.001 0.000 0.249 162 G C -1.199 173.550 174.900 -0.252 0.000 1.263 162 G CA -0.078 44.962 45.100 -0.099 0.000 0.846 162 G HN 0.589 nan 8.290 nan 0.000 0.555 163 F N 0.331 120.310 119.950 0.048 0.000 2.577 163 F HA 0.611 5.138 4.527 -0.001 0.000 0.318 163 F C 0.611 176.448 175.800 0.062 0.000 1.065 163 F CA -0.880 57.154 58.000 0.057 0.000 0.929 163 F CB 2.138 41.181 39.000 0.073 0.000 1.237 163 F HN 0.653 nan 8.300 nan 0.000 0.468 164 A N 1.845 124.809 122.820 0.240 0.000 2.440 164 A HA 0.485 4.805 4.320 -0.001 0.000 0.251 164 A C 0.558 178.249 177.584 0.178 0.000 1.089 164 A CA -0.143 51.986 52.037 0.154 0.000 0.779 164 A CB -0.246 18.804 19.000 0.084 0.000 1.022 164 A HN 0.881 nan 8.150 nan 0.000 0.492 165 I N -0.045 120.635 120.570 0.182 0.000 4.288 165 I HA 0.517 4.686 4.170 -0.001 0.000 0.331 165 I C 0.719 176.950 176.117 0.191 0.000 1.322 165 I CA 0.126 61.579 61.300 0.255 0.000 1.149 165 I CB 0.487 38.735 38.000 0.414 0.000 1.112 165 I HN 0.560 nan 8.210 nan 0.000 0.403 166 G N 2.892 111.760 108.800 0.112 0.000 2.706 166 G HA2 0.735 4.694 3.960 -0.001 0.000 0.297 166 G HA3 0.735 4.694 3.960 -0.001 0.000 0.297 166 G C -1.260 173.661 174.900 0.034 0.000 1.403 166 G CA -0.672 44.471 45.100 0.072 0.000 0.954 166 G HN 0.340 nan 8.290 nan 0.000 0.500 167 I N -1.701 118.877 120.570 0.012 0.000 2.827 167 I HA 0.879 5.048 4.170 -0.001 0.000 0.298 167 I C -1.174 174.938 176.117 -0.008 0.000 1.235 167 I CA -0.993 60.306 61.300 -0.002 0.000 1.021 167 I CB 2.417 40.409 38.000 -0.013 0.000 1.259 167 I HN 0.540 nan 8.210 nan 0.000 0.427 168 S N 2.896 118.587 115.700 -0.016 0.000 2.572 168 S HA 0.705 5.175 4.470 -0.001 0.000 0.274 168 S C 0.389 174.971 174.600 -0.031 0.000 1.150 168 S CA 0.428 58.614 58.200 -0.022 0.000 0.944 168 S CB 1.481 64.667 63.200 -0.023 0.000 1.071 168 S HN 1.969 nan 8.310 nan 0.000 0.479 169 G N 2.044 110.825 108.800 -0.031 0.000 2.162 169 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.260 169 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.260 169 G C -0.113 174.767 174.900 -0.034 0.000 0.976 169 G CA 0.352 45.430 45.100 -0.036 0.000 0.655 169 G HN 1.167 nan 8.290 nan 0.000 0.533 170 V N 0.488 120.384 119.914 -0.029 0.000 2.495 170 V HA 0.413 4.532 4.120 -0.001 0.000 0.298 170 V C 0.653 176.732 176.094 -0.026 0.000 1.031 170 V CA -1.054 61.231 62.300 -0.025 0.000 0.871 170 V CB 1.824 33.635 31.823 -0.019 0.000 0.988 170 V HN 0.276 nan 8.190 nan 0.000 0.432 171 K N 3.618 124.002 120.400 -0.028 0.000 2.382 171 K HA 0.421 4.740 4.320 -0.001 0.000 0.286 171 K C 0.680 177.265 176.600 -0.025 0.000 1.062 171 K CA 0.016 56.285 56.287 -0.031 0.000 1.000 171 K CB 0.657 33.134 32.500 -0.039 0.000 0.954 171 K HN 0.885 nan 8.250 nan 0.000 0.470 175 D N 2.587 122.858 120.400 -0.216 0.000 2.193 175 D HA 0.380 5.019 4.640 -0.001 0.000 0.249 175 D C -0.397 175.702 176.300 -0.336 0.000 1.034 175 D CA 0.046 53.962 54.000 -0.139 0.000 0.902 175 D CB 0.804 41.551 40.800 -0.087 0.000 1.182 175 D HN 0.257 nan 8.370 nan 0.000 0.436 190 T N -0.440 114.190 114.554 0.127 0.000 2.863 190 T HA 0.779 5.128 4.350 -0.001 0.000 0.285 190 T C -0.793 174.020 174.700 0.188 0.000 1.009 190 T CA -0.800 61.377 62.100 0.128 0.000 0.989 190 T CB 1.949 70.875 68.868 0.097 0.000 1.004 190 T HN 1.373 nan 8.240 nan 0.000 0.455 191 V N 2.001 121.998 119.914 0.138 0.000 2.384 191 V HA 0.554 4.673 4.120 -0.001 0.000 0.287 191 V C -0.230 175.951 176.094 0.145 0.000 1.020 191 V CA -0.676 61.706 62.300 0.135 0.000 0.850 191 V CB 1.011 32.880 31.823 0.077 0.000 0.987 191 V HN 1.090 nan 8.190 nan 0.000 0.436 192 E N 5.671 125.989 120.200 0.197 0.000 2.156 192 E HA 0.254 4.603 4.350 -0.001 0.000 0.279 192 E C -0.719 175.950 176.600 0.115 0.000 0.965 192 E CA -0.660 55.845 56.400 0.175 0.000 0.789 192 E CB 1.303 31.179 29.700 0.293 0.000 1.098 192 E HN 0.871 nan 8.360 nan 0.000 0.397 193 C N 6.721 126.072 119.300 0.085 0.000 2.365 193 C HA 0.134 4.593 4.460 -0.001 0.000 0.412 193 C C 1.760 176.783 174.990 0.054 0.000 1.023 193 C CA -0.486 58.569 59.018 0.062 0.000 1.287 193 C CB -1.743 26.035 27.740 0.064 0.000 1.675 193 C HN 0.807 nan 8.230 nan 0.000 0.520 194 V N 4.833 124.776 119.914 0.049 0.000 2.278 194 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 194 V C 2.622 178.731 176.094 0.025 0.000 1.062 194 V CA 2.723 65.045 62.300 0.036 0.000 1.038 194 V CB -0.912 30.924 31.823 0.022 0.000 0.646 194 V HN 0.939 nan 8.190 nan 0.000 0.447 195 A N -0.658 122.174 122.820 0.020 0.000 1.933 195 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 195 A C 1.953 179.557 177.584 0.033 0.000 1.175 195 A CA 2.033 54.082 52.037 0.019 0.000 0.628 195 A CB -0.539 18.466 19.000 0.008 0.000 0.814 195 A HN 0.564 nan 8.150 nan 0.000 0.444 196 D N -0.601 119.826 120.400 0.045 0.000 2.277 196 D HA -0.020 4.619 4.640 -0.001 0.000 0.208 196 D C 1.865 178.162 176.300 -0.006 0.000 0.962 196 D CA 0.795 54.822 54.000 0.044 0.000 0.865 196 D CB -0.165 40.695 40.800 0.101 0.000 0.939 196 D HN 0.646 nan 8.370 nan 0.000 0.510 197 E N 0.172 120.379 120.200 0.012 0.000 2.047 197 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 197 E C 2.134 178.751 176.600 0.028 0.000 0.987 197 E CA 0.531 56.936 56.400 0.007 0.000 0.799 197 E CB 0.079 29.784 29.700 0.008 0.000 0.752 197 E HN 0.242 nan 8.360 nan 0.000 0.449 198 I N 1.367 121.955 120.570 0.030 0.000 2.179 198 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 198 I C 2.535 178.693 176.117 0.069 0.000 1.088 198 I CA 1.113 62.446 61.300 0.054 0.000 1.357 198 I CB -0.343 37.676 38.000 0.033 0.000 1.051 198 I HN 0.072 nan 8.210 nan 0.000 0.409 199 A N 0.682 123.524 122.820 0.037 0.000 1.903 199 A HA -0.307 4.012 4.320 -0.001 0.000 0.219 199 A C 2.510 180.095 177.584 0.002 0.000 1.191 199 A CA 2.453 54.505 52.037 0.025 0.000 0.638 199 A CB -1.132 17.889 19.000 0.034 0.000 0.823 199 A HN 0.469 nan 8.150 nan 0.000 0.451 200 A N -1.779 121.026 122.820 -0.025 0.000 1.873 200 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 200 A C 2.068 179.666 177.584 0.024 0.000 1.186 200 A CA 1.587 53.583 52.037 -0.069 0.000 0.616 200 A CB -0.685 18.248 19.000 -0.111 0.000 0.823 200 A HN 0.584 nan 8.150 nan 0.000 0.442 201 F N 0.821 120.732 119.950 -0.065 0.000 2.134 201 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 201 F C 2.604 178.382 175.800 -0.037 0.000 1.097 201 F CA 0.971 58.945 58.000 -0.043 0.000 1.264 201 F CB -0.412 38.570 39.000 -0.030 0.000 1.001 201 F HN 0.249 nan 8.300 nan 0.000 0.479 202 A N -0.149 122.716 122.820 0.076 0.000 1.986 202 A HA -0.305 4.014 4.320 -0.001 0.000 0.220 202 A C 1.970 179.500 177.584 -0.090 0.000 1.171 202 A CA 2.131 54.158 52.037 -0.015 0.000 0.640 202 A CB -1.159 17.851 19.000 0.017 0.000 0.811 202 A HN 0.543 nan 8.150 nan 0.000 0.451 203 N N -0.414 118.236 118.700 -0.083 0.000 2.270 203 N HA -0.028 4.712 4.740 -0.001 0.000 0.181 203 N C 1.567 177.002 175.510 -0.124 0.000 1.016 203 N CA 0.924 53.926 53.050 -0.081 0.000 0.870 203 N CB -0.310 38.141 38.487 -0.061 0.000 0.979 203 N HN 0.472 nan 8.380 nan 0.000 0.431 204 L N -0.160 120.943 121.223 -0.201 0.000 1.990 204 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 204 L C 0.536 177.273 176.870 -0.221 0.000 1.072 204 L CA 0.928 55.615 54.840 -0.253 0.000 0.755 204 L CB -0.305 41.471 42.059 -0.472 0.000 0.889 204 L HN 0.207 nan 8.230 nan 0.000 0.432 213 I N 3.571 124.135 120.570 -0.010 0.000 2.354 213 I HA 0.304 4.474 4.170 -0.001 0.000 0.286 213 I C -1.339 174.773 176.117 -0.009 0.000 1.007 213 I CA -2.209 59.086 61.300 -0.008 0.000 1.167 213 I CB 2.761 40.755 38.000 -0.010 0.000 1.320 213 I HN 0.291 nan 8.210 nan 0.000 0.458 214 P HA 0.188 nan 4.420 nan 0.000 0.236 214 P C -0.163 177.137 177.300 -0.000 0.000 1.177 214 P CA 0.311 63.411 63.100 -0.001 0.000 0.773 214 P CB 0.514 32.217 31.700 0.004 0.000 0.878 215 A N -1.291 121.527 122.820 -0.004 0.000 2.594 215 A HA 0.668 4.987 4.320 -0.001 0.000 0.295 215 A C -1.481 176.084 177.584 -0.031 0.000 1.071 215 A CA -0.499 51.534 52.037 -0.006 0.000 0.685 215 A CB 1.483 20.492 19.000 0.016 0.000 1.285 215 A HN -0.161 nan 8.150 nan 0.000 0.405 216 V N 0.381 120.263 119.914 -0.053 0.000 3.049 216 V HA 0.633 4.752 4.120 -0.001 0.000 0.309 216 V C -1.004 174.982 176.094 -0.180 0.000 1.148 216 V CA -0.506 61.722 62.300 -0.119 0.000 0.990 216 V CB 2.307 34.082 31.823 -0.079 0.000 1.039 216 V HN 0.877 nan 8.190 nan 0.000 0.430 217 V N 3.593 123.255 119.914 -0.421 0.000 2.487 217 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 217 V C -0.572 175.244 176.094 -0.463 0.000 1.028 217 V CA -0.618 61.399 62.300 -0.471 0.000 0.860 217 V CB 2.034 33.400 31.823 -0.762 0.000 0.991 217 V HN 0.575 nan 8.190 nan 0.000 0.427 218 V N 5.606 125.423 119.914 -0.163 0.000 2.370 218 V HA 0.571 4.690 4.120 -0.001 0.000 0.283 218 V C 0.040 176.147 176.094 0.022 0.000 1.023 218 V CA -0.624 61.649 62.300 -0.045 0.000 0.857 218 V CB 1.592 33.421 31.823 0.010 0.000 0.985 218 V HN 0.890 nan 8.190 nan 0.000 0.443 219 R N 3.153 123.710 120.500 0.095 0.000 2.562 219 R HA 0.677 5.016 4.340 -0.001 0.000 0.298 219 R C 0.691 177.053 176.300 0.103 0.000 0.961 219 R CA 0.475 56.662 56.100 0.144 0.000 0.881 219 R CB 1.607 32.072 30.300 0.276 0.000 1.159 219 R HN 0.965 nan 8.270 nan 0.000 0.450 220 G N 3.050 111.895 108.800 0.076 0.000 2.163 220 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.213 220 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.213 220 G C -0.391 174.526 174.900 0.029 0.000 0.991 220 G CA -0.158 44.972 45.100 0.051 0.000 0.653 220 G HN 0.417 nan 8.290 nan 0.000 0.518 221 L N 0.638 121.876 121.223 0.025 0.000 2.343 221 L HA 0.528 4.868 4.340 -0.001 0.000 0.275 221 L C 0.334 177.207 176.870 0.005 0.000 1.056 221 L CA -1.075 53.771 54.840 0.009 0.000 0.804 221 L CB 1.497 43.557 42.059 0.003 0.000 1.203 221 L HN 0.143 nan 8.230 nan 0.000 0.440 222 N N 2.433 121.131 118.700 -0.004 0.000 2.949 222 N HA 0.218 4.957 4.740 -0.001 0.000 0.243 222 N C -0.256 175.240 175.510 -0.023 0.000 1.113 222 N CA -0.422 52.620 53.050 -0.013 0.000 0.980 222 N CB 0.689 39.165 38.487 -0.017 0.000 1.256 222 N HN 0.407 nan 8.380 nan 0.000 0.508 223 V N -0.262 119.640 119.914 -0.020 0.000 3.199 223 V HA 0.615 4.735 4.120 -0.001 0.000 0.331 223 V C 0.694 176.772 176.094 -0.028 0.000 1.446 223 V CA -0.471 61.813 62.300 -0.026 0.000 1.120 223 V CB -0.481 31.331 31.823 -0.017 0.000 1.051 223 V HN 0.440 nan 8.190 nan 0.000 0.495 224 A N 0.521 123.325 122.820 -0.027 0.000 2.445 224 A HA 0.816 5.136 4.320 -0.001 0.000 0.242 224 A C 0.754 178.318 177.584 -0.033 0.000 1.075 224 A CA 0.850 52.870 52.037 -0.029 0.000 0.777 224 A CB -0.001 18.982 19.000 -0.028 0.000 1.013 224 A HN 1.899 nan 8.150 nan 0.000 0.493 225 G N 0.170 108.951 108.800 -0.032 0.000 2.313 225 G HA2 0.415 4.375 3.960 -0.001 0.000 0.296 225 G HA3 0.415 4.375 3.960 -0.001 0.000 0.296 225 G C -1.188 173.695 174.900 -0.029 0.000 1.356 225 G CA -0.724 44.357 45.100 -0.032 0.000 0.833 225 G HN 0.830 nan 8.290 nan 0.000 0.552 226 E N -1.009 119.175 120.200 -0.027 0.000 2.366 226 E HA 0.554 4.904 4.350 -0.001 0.000 0.266 226 E C 0.274 176.859 176.600 -0.026 0.000 1.051 226 E CA 0.304 56.690 56.400 -0.025 0.000 0.884 226 E CB 1.276 30.964 29.700 -0.021 0.000 1.006 226 E HN 1.005 nan 8.360 nan 0.000 0.417 227 G N 0.868 109.653 108.800 -0.025 0.000 2.755 227 G HA2 0.456 4.415 3.960 -0.001 0.000 0.297 227 G HA3 0.456 4.415 3.960 -0.001 0.000 0.297 227 G C -1.268 173.615 174.900 -0.029 0.000 1.441 227 G CA -0.125 44.957 45.100 -0.029 0.000 0.964 227 G HN 0.533 nan 8.290 nan 0.000 0.540 231 E N 0.647 120.803 120.200 -0.074 0.000 2.358 231 E HA 0.088 4.437 4.350 -0.001 0.000 0.195 231 E C 1.705 178.261 176.600 -0.072 0.000 1.010 231 E CA 0.680 57.046 56.400 -0.055 0.000 0.856 231 E CB 0.473 30.146 29.700 -0.046 0.000 0.795 231 E HN 0.270 nan 8.360 nan 0.000 0.504 232 I N -0.486 119.989 120.570 -0.159 0.000 3.039 232 I HA -0.012 4.157 4.170 -0.001 0.000 0.270 232 I C 0.051 176.118 176.117 -0.083 0.000 1.150 232 I CA -0.069 61.134 61.300 -0.162 0.000 1.448 232 I CB 0.282 38.120 38.000 -0.270 0.000 1.197 232 I HN -0.022 nan 8.210 nan 0.000 0.450 233 Y N 2.656 122.945 120.300 -0.019 0.000 2.425 233 Y HA 0.155 4.705 4.550 -0.001 0.000 0.331 233 Y C 0.740 176.623 175.900 -0.028 0.000 1.157 233 Y CA -0.613 57.463 58.100 -0.041 0.000 1.372 233 Y CB -0.031 38.388 38.460 -0.069 0.000 1.253 233 Y HN -0.035 nan 8.280 nan 0.000 0.536 234 R N 1.984 122.566 120.500 0.136 0.000 2.401 234 R HA 0.178 4.518 4.340 -0.001 0.000 0.299 234 R C 0.481 176.809 176.300 0.047 0.000 1.064 234 R CA -0.243 55.898 56.100 0.068 0.000 1.000 234 R CB 0.525 30.852 30.300 0.045 0.000 0.973 234 R HN 0.872 nan 8.270 nan 0.000 0.438 235 S N 1.168 116.890 115.700 0.036 0.000 2.580 235 S HA -0.067 4.402 4.470 -0.001 0.000 0.266 235 S C 1.178 175.780 174.600 0.004 0.000 1.354 235 S CA -0.487 57.723 58.200 0.016 0.000 1.008 235 S CB 1.184 64.393 63.200 0.016 0.000 0.898 235 S HN 0.758 nan 8.310 nan 0.000 0.555 236 E N 0.965 121.160 120.200 -0.007 0.000 2.077 236 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 236 E C 2.107 178.705 176.600 -0.003 0.000 0.989 236 E CA 1.556 57.949 56.400 -0.011 0.000 0.800 236 E CB -0.280 29.409 29.700 -0.017 0.000 0.746 236 E HN 0.932 nan 8.360 nan 0.000 0.452 237 E N 0.727 120.927 120.200 0.001 0.000 2.118 237 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 237 E C 1.758 178.364 176.600 0.009 0.000 0.992 237 E CA 1.660 58.062 56.400 0.005 0.000 0.804 237 E CB -0.408 29.295 29.700 0.005 0.000 0.741 237 E HN 0.482 nan 8.360 nan 0.000 0.458 238 E N 0.689 120.897 120.200 0.012 0.000 2.435 238 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 238 E C 0.269 176.880 176.600 0.019 0.000 1.029 238 E CA 0.278 56.688 56.400 0.017 0.000 0.865 238 E CB 0.034 29.747 29.700 0.021 0.000 0.833 238 E HN 0.047 nan 8.360 nan 0.000 0.510 239 D N 1.682 122.090 120.400 0.014 0.000 2.500 239 D HA 0.069 4.709 4.640 -0.001 0.000 0.219 239 D C 1.117 177.426 176.300 0.015 0.000 1.137 239 D CA -0.287 53.721 54.000 0.014 0.000 0.946 239 D CB 1.333 42.134 40.800 0.003 0.000 1.022 239 D HN -0.065 nan 8.370 nan 0.000 0.518 240 V N 3.654 123.583 119.914 0.024 0.000 2.392 240 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 240 V C 2.442 178.554 176.094 0.031 0.000 1.059 240 V CA 1.156 63.472 62.300 0.026 0.000 1.051 240 V CB -0.455 31.388 31.823 0.033 0.000 0.658 240 V HN 0.522 nan 8.190 nan 0.000 0.455 241 I N -0.259 120.334 120.570 0.039 0.000 2.252 241 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 241 I C 2.790 178.918 176.117 0.019 0.000 1.102 241 I CA 1.624 62.950 61.300 0.043 0.000 1.385 241 I CB -0.380 37.655 38.000 0.059 0.000 1.064 241 I HN 0.159 nan 8.210 nan 0.000 0.414 242 R N 1.057 121.559 120.500 0.004 0.000 2.091 242 R HA -0.232 4.107 4.340 -0.001 0.000 0.238 242 R C 2.498 178.794 176.300 -0.007 0.000 1.136 242 R CA 1.717 57.810 56.100 -0.011 0.000 0.959 242 R CB -0.232 30.054 30.300 -0.024 0.000 0.856 242 R HN 0.231 nan 8.270 nan 0.000 0.437 243 R N -0.179 120.321 120.500 0.000 0.000 2.081 243 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 243 R C 2.129 178.431 176.300 0.004 0.000 1.131 243 R CA 1.939 58.039 56.100 0.001 0.000 0.960 243 R CB -0.464 29.838 30.300 0.004 0.000 0.856 243 R HN 0.329 nan 8.270 nan 0.000 0.436 244 C N 0.760 120.067 119.300 0.012 0.000 2.436 244 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 244 C C 2.622 177.617 174.990 0.008 0.000 1.241 244 C CA 0.641 59.668 59.018 0.015 0.000 1.721 244 C CB -1.040 26.717 27.740 0.028 0.000 2.043 244 C HN 0.526 nan 8.230 nan 0.000 0.472 245 L N 1.634 122.860 121.223 0.005 0.000 2.013 245 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 245 L C 2.737 179.601 176.870 -0.010 0.000 1.073 245 L CA 2.405 57.242 54.840 -0.005 0.000 0.753 245 L CB -0.922 41.131 42.059 -0.010 0.000 0.890 245 L HN 0.557 nan 8.230 nan 0.000 0.432 246 K N 0.592 120.985 120.400 -0.011 0.000 2.057 246 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 246 K C 2.227 178.821 176.600 -0.009 0.000 1.050 246 K CA 1.358 57.637 56.287 -0.013 0.000 0.935 246 K CB -0.417 32.074 32.500 -0.016 0.000 0.715 246 K HN 0.084 nan 8.250 nan 0.000 0.439 247 R N 0.090 120.587 120.500 -0.005 0.000 2.303 247 R HA -0.071 4.268 4.340 -0.001 0.000 0.225 247 R C 1.018 177.317 176.300 -0.002 0.000 1.114 247 R CA 1.222 57.321 56.100 -0.003 0.000 1.007 247 R CB -0.234 30.067 30.300 0.001 0.000 0.861 247 R HN 0.399 nan 8.270 nan 0.000 0.471 248 C N -0.366 118.932 119.300 -0.003 0.000 2.865 248 C HA 0.269 4.728 4.460 -0.001 0.000 0.280 248 C C 0.698 175.683 174.990 -0.009 0.000 1.255 248 C CA -0.872 58.143 59.018 -0.004 0.000 1.705 248 C CB -0.569 27.170 27.740 -0.001 0.000 2.080 248 C HN 0.345 nan 8.230 nan 0.000 0.591 249 L N 0.000 121.216 121.223 -0.012 0.000 2.949 249 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 249 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 249 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502