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 2ide_1_A DATA FIRST_RESID 8 DATA SEQUENCE DGRPRMVDVT EKPETFRTAT AEAFVELTEE ALSALEKGGV GKGDPLVVAQ DATA SEQUENCE LAGILAAKKT ADLIPLCHPL PLTGVEVRVE LLKAEKRVRI EATVKTKAET DATA SEQUENCE GVEMEAMTAC AVAALTVYDM LKAASKGLVI SQVRLLHKAG GKSGEWRR 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.297 176.300 -0.004 0.000 2.045 8 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 8 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 9 G N -0.401 108.395 108.800 -0.005 0.000 4.000 9 G HA2 0.145 4.105 3.960 0.000 0.000 0.260 9 G HA3 0.145 4.105 3.960 0.000 0.000 0.260 9 G C 0.055 174.950 174.900 -0.008 0.000 1.047 9 G CA -0.353 44.743 45.100 -0.006 0.000 0.860 9 G HN 0.350 nan 8.290 nan 0.000 0.464 10 R N 1.105 121.600 120.500 -0.008 0.000 2.357 10 R HA 0.569 4.909 4.340 0.000 0.000 0.296 10 R C -2.550 173.743 176.300 -0.012 0.000 1.052 10 R CA -0.986 55.109 56.100 -0.009 0.000 0.988 10 R CB 0.225 30.520 30.300 -0.009 0.000 1.025 10 R HN -0.159 nan 8.270 nan 0.000 0.469 11 P HA 0.014 nan 4.420 nan 0.000 0.266 11 P C -1.221 176.065 177.300 -0.023 0.000 1.193 11 P CA 0.020 63.108 63.100 -0.020 0.000 0.770 11 P CB 0.473 32.160 31.700 -0.022 0.000 0.836 12 R N 1.061 121.544 120.500 -0.028 0.000 2.664 12 R HA 0.477 4.817 4.340 0.000 0.000 0.260 12 R C -1.256 175.012 176.300 -0.054 0.000 1.062 12 R CA -0.915 55.165 56.100 -0.034 0.000 0.902 12 R CB 0.830 31.120 30.300 -0.018 0.000 1.258 12 R HN 0.327 nan 8.270 nan 0.000 0.465 13 M N 3.833 123.382 119.600 -0.085 0.000 2.151 13 M HA 0.192 4.672 4.480 0.000 0.000 0.349 13 M C -0.617 175.651 176.300 -0.054 0.000 1.284 13 M CA -0.729 54.464 55.300 -0.178 0.000 1.173 13 M CB 0.984 33.415 32.600 -0.282 0.000 1.469 13 M HN 0.556 nan 8.290 nan 0.000 0.439 14 V N 4.117 124.059 119.914 0.045 0.000 2.790 14 V HA -0.156 3.965 4.120 0.000 0.000 0.304 14 V C 0.511 176.721 176.094 0.194 0.000 1.142 14 V CA 0.571 62.946 62.300 0.124 0.000 1.282 14 V CB -0.178 31.731 31.823 0.144 0.000 0.877 14 V HN 0.726 nan 8.190 nan 0.000 0.504 15 D N 4.169 124.629 120.400 0.099 0.000 2.338 15 D HA 0.244 4.884 4.640 0.000 0.000 0.255 15 D C 0.461 176.792 176.300 0.051 0.000 1.237 15 D CA -0.077 53.971 54.000 0.080 0.000 0.883 15 D CB 1.249 42.072 40.800 0.039 0.000 1.087 15 D HN 0.446 nan 8.370 nan 0.000 0.485 16 V N 1.115 121.052 119.914 0.040 0.000 3.159 16 V HA 0.156 4.277 4.120 0.000 0.000 0.333 16 V C 1.456 177.537 176.094 -0.023 0.000 1.424 16 V CA -0.189 62.093 62.300 -0.030 0.000 1.125 16 V CB -0.074 31.666 31.823 -0.138 0.000 1.075 16 V HN 0.387 nan 8.190 nan 0.000 0.482 17 T N 1.341 115.897 114.554 0.004 0.000 2.778 17 T HA -0.169 4.181 4.350 0.000 0.000 0.269 17 T C 1.340 176.035 174.700 -0.008 0.000 1.050 17 T CA 2.421 64.523 62.100 0.003 0.000 1.137 17 T CB -0.178 68.697 68.868 0.011 0.000 0.860 17 T HN 0.756 nan 8.240 nan 0.000 0.468 18 E N 0.169 120.363 120.200 -0.011 0.000 2.463 18 E HA 0.138 4.488 4.350 0.000 0.000 0.193 18 E C 0.215 176.801 176.600 -0.022 0.000 1.041 18 E CA -0.041 56.351 56.400 -0.014 0.000 0.879 18 E CB 0.391 30.084 29.700 -0.011 0.000 0.997 18 E HN 0.431 nan 8.360 nan 0.000 0.478 19 K N 2.404 122.786 120.400 -0.030 0.000 2.118 19 K HA 0.236 4.556 4.320 0.000 0.000 0.264 19 K C -2.229 174.346 176.600 -0.042 0.000 1.000 19 K CA -1.753 54.511 56.287 -0.039 0.000 0.929 19 K CB 0.552 33.021 32.500 -0.052 0.000 1.021 19 K HN -0.065 nan 8.250 nan 0.000 0.463 20 P HA 0.083 nan 4.420 nan 0.000 0.274 20 P C -1.128 176.136 177.300 -0.061 0.000 1.231 20 P CA -0.248 62.820 63.100 -0.053 0.000 0.790 20 P CB 0.715 32.380 31.700 -0.058 0.000 0.951 21 E N 0.958 121.119 120.200 -0.064 0.000 2.001 21 E HA 0.259 4.609 4.350 0.000 0.000 0.279 21 E C -0.115 176.422 176.600 -0.105 0.000 1.045 21 E CA -0.286 56.078 56.400 -0.060 0.000 0.833 21 E CB 0.133 29.809 29.700 -0.040 0.000 1.077 21 E HN 0.443 nan 8.360 nan 0.000 0.397 22 T N 0.426 114.925 114.554 -0.091 0.000 2.942 22 T HA 0.429 4.779 4.350 0.000 0.000 0.289 22 T C 0.031 174.730 174.700 -0.002 0.000 1.044 22 T CA -0.814 61.195 62.100 -0.151 0.000 1.023 22 T CB 0.545 69.348 68.868 -0.108 0.000 1.123 22 T HN 0.225 nan 8.240 nan 0.000 0.512 23 F N 2.021 121.971 119.950 -0.000 0.000 2.543 23 F HA 0.368 4.895 4.527 0.000 0.000 0.375 23 F C 1.381 177.185 175.800 0.005 0.000 1.075 23 F CA -0.866 57.138 58.000 0.005 0.000 1.225 23 F CB 0.602 39.609 39.000 0.012 0.000 1.099 23 F HN 0.184 nan 8.300 nan 0.000 0.561 24 R N 2.122 122.743 120.500 0.202 0.000 2.803 24 R HA 0.673 5.013 4.340 0.000 0.000 0.276 24 R C -0.774 175.574 176.300 0.079 0.000 0.978 24 R CA -0.891 55.270 56.100 0.102 0.000 0.939 24 R CB 1.913 32.246 30.300 0.055 0.000 1.179 24 R HN 0.506 nan 8.270 nan 0.000 0.472 25 T N -0.177 114.413 114.554 0.060 0.000 2.923 25 T HA 0.776 5.126 4.350 0.000 0.000 0.311 25 T C -1.358 173.369 174.700 0.045 0.000 1.183 25 T CA -0.717 61.425 62.100 0.069 0.000 1.020 25 T CB 2.337 71.281 68.868 0.127 0.000 1.165 25 T HN 0.675 nan 8.240 nan 0.000 0.482 26 A N 1.479 124.339 122.820 0.066 0.000 2.547 26 A HA 0.823 5.143 4.320 0.000 0.000 0.297 26 A C -0.848 176.796 177.584 0.100 0.000 1.056 26 A CA -0.789 51.282 52.037 0.057 0.000 0.688 26 A CB 1.722 20.727 19.000 0.009 0.000 1.282 26 A HN 0.675 nan 8.150 nan 0.000 0.400 27 T N 1.002 115.641 114.554 0.141 0.000 2.881 27 T HA 0.772 5.122 4.350 0.000 0.000 0.290 27 T C -0.164 174.605 174.700 0.116 0.000 1.000 27 T CA 0.256 62.434 62.100 0.129 0.000 0.978 27 T CB 1.596 70.563 68.868 0.165 0.000 0.997 27 T HN 1.659 nan 8.240 nan 0.000 0.443 28 A N 2.724 125.584 122.820 0.067 0.000 2.486 28 A HA 0.987 5.307 4.320 0.000 0.000 0.289 28 A C -0.889 176.703 177.584 0.013 0.000 1.176 28 A CA -0.901 51.169 52.037 0.055 0.000 0.757 28 A CB 1.627 20.646 19.000 0.031 0.000 1.337 28 A HN 0.894 nan 8.150 nan 0.000 0.423 29 E N -0.814 119.383 120.200 -0.005 0.000 2.433 29 E HA 0.781 5.131 4.350 0.000 0.000 0.278 29 E C -0.928 175.593 176.600 -0.132 0.000 0.976 29 E CA -0.783 55.549 56.400 -0.113 0.000 0.793 29 E CB 2.010 31.628 29.700 -0.138 0.000 1.311 29 E HN 1.562 nan 8.360 nan 0.000 0.460 30 A N 0.931 123.557 122.820 -0.322 0.000 2.612 30 A HA 0.741 5.061 4.320 0.000 0.000 0.293 30 A C -1.926 175.392 177.584 -0.444 0.000 1.075 30 A CA -0.801 51.124 52.037 -0.187 0.000 0.680 30 A CB 1.053 20.014 19.000 -0.065 0.000 1.279 30 A HN 0.448 nan 8.150 nan 0.000 0.411 31 F N -0.400 119.565 119.950 0.024 0.000 2.588 31 F HA 0.667 5.194 4.527 0.000 0.000 0.314 31 F C -0.215 175.603 175.800 0.029 0.000 1.069 31 F CA -0.835 57.180 58.000 0.026 0.000 0.931 31 F CB 2.596 41.610 39.000 0.024 0.000 1.260 31 F HN 0.295 nan 8.300 nan 0.000 0.465 32 V N 1.498 121.546 119.914 0.223 0.000 2.409 32 V HA 0.287 4.407 4.120 0.000 0.000 0.290 32 V C -0.627 175.553 176.094 0.144 0.000 1.017 32 V CA -1.001 61.392 62.300 0.155 0.000 0.841 32 V CB 1.360 33.255 31.823 0.121 0.000 1.003 32 V HN 0.687 nan 8.190 nan 0.000 0.426 33 E N 5.078 125.350 120.200 0.120 0.000 2.290 33 E HA 0.453 4.803 4.350 0.000 0.000 0.277 33 E C -0.843 175.804 176.600 0.078 0.000 1.035 33 E CA -0.231 56.221 56.400 0.086 0.000 0.873 33 E CB 1.223 30.957 29.700 0.058 0.000 1.029 33 E HN 0.506 nan 8.360 nan 0.000 0.419 34 L N 2.344 123.605 121.223 0.063 0.000 2.360 34 L HA 0.381 4.721 4.340 0.000 0.000 0.271 34 L C 0.842 177.734 176.870 0.036 0.000 1.057 34 L CA -0.798 54.072 54.840 0.050 0.000 0.803 34 L CB 1.272 43.357 42.059 0.042 0.000 1.207 34 L HN 0.588 nan 8.230 nan 0.000 0.445 35 T N -3.323 111.248 114.554 0.029 0.000 2.897 35 T HA 0.240 4.590 4.350 0.000 0.000 0.278 35 T C 0.830 175.539 174.700 0.015 0.000 0.981 35 T CA -0.768 61.345 62.100 0.021 0.000 0.973 35 T CB 1.499 70.378 68.868 0.018 0.000 1.092 35 T HN 0.474 nan 8.240 nan 0.000 0.543 36 E N 0.587 120.793 120.200 0.011 0.000 2.051 36 E HA -0.124 4.226 4.350 0.000 0.000 0.192 36 E C 2.039 178.641 176.600 0.004 0.000 0.991 36 E CA 1.411 57.815 56.400 0.008 0.000 0.799 36 E CB -0.254 29.449 29.700 0.006 0.000 0.748 36 E HN 0.793 nan 8.360 nan 0.000 0.449 37 E N 0.465 120.666 120.200 0.002 0.000 2.077 37 E HA -0.146 4.204 4.350 0.000 0.000 0.193 37 E C 1.983 178.579 176.600 -0.007 0.000 0.989 37 E CA 1.040 57.438 56.400 -0.003 0.000 0.800 37 E CB -0.064 29.633 29.700 -0.006 0.000 0.746 37 E HN 0.201 nan 8.360 nan 0.000 0.452 38 A N 1.187 124.004 122.820 -0.005 0.000 1.873 38 A HA -0.136 4.184 4.320 0.000 0.000 0.215 38 A C 2.160 179.743 177.584 -0.001 0.000 1.186 38 A CA 0.784 52.816 52.037 -0.009 0.000 0.616 38 A CB -0.624 18.374 19.000 -0.004 0.000 0.823 38 A HN 0.229 nan 8.150 nan 0.000 0.442 39 L N -0.422 120.805 121.223 0.007 0.000 2.042 39 L HA -0.186 4.154 4.340 0.000 0.000 0.210 39 L C 2.868 179.741 176.870 0.005 0.000 1.076 39 L CA 1.970 56.816 54.840 0.010 0.000 0.749 39 L CB -0.288 41.779 42.059 0.013 0.000 0.893 39 L HN 0.522 nan 8.230 nan 0.000 0.432 40 S N -0.727 114.974 115.700 0.002 0.000 2.368 40 S HA -0.168 4.302 4.470 0.000 0.000 0.225 40 S C 2.066 176.665 174.600 -0.003 0.000 1.030 40 S CA 1.217 59.417 58.200 0.000 0.000 0.999 40 S CB -0.099 63.100 63.200 -0.001 0.000 0.844 40 S HN 0.553 nan 8.310 nan 0.000 0.459 41 A N 1.474 124.290 122.820 -0.006 0.000 1.902 41 A HA 0.041 4.361 4.320 0.000 0.000 0.217 41 A C 2.266 179.846 177.584 -0.008 0.000 1.181 41 A CA 1.383 53.414 52.037 -0.010 0.000 0.623 41 A CB -0.885 18.105 19.000 -0.018 0.000 0.818 41 A HN 0.576 nan 8.150 nan 0.000 0.443 42 L N -0.612 120.609 121.223 -0.004 0.000 2.012 42 L HA -0.230 4.110 4.340 0.000 0.000 0.210 42 L C 2.534 179.404 176.870 0.001 0.000 1.073 42 L CA 1.959 56.799 54.840 -0.001 0.000 0.748 42 L CB -0.405 41.657 42.059 0.005 0.000 0.891 42 L HN 0.512 nan 8.230 nan 0.000 0.431 43 E N -0.520 119.682 120.200 0.002 0.000 2.268 43 E HA -0.207 4.143 4.350 0.000 0.000 0.195 43 E C 1.727 178.327 176.600 0.000 0.000 0.995 43 E CA 0.752 57.154 56.400 0.002 0.000 0.836 43 E CB 0.144 29.846 29.700 0.003 0.000 0.763 43 E HN 0.439 nan 8.360 nan 0.000 0.491 44 K N -0.790 119.609 120.400 -0.002 0.000 2.393 44 K HA 0.105 4.425 4.320 0.000 0.000 0.193 44 K C 0.833 177.431 176.600 -0.004 0.000 1.026 44 K CA 0.485 56.771 56.287 -0.003 0.000 1.064 44 K CB 0.938 33.436 32.500 -0.004 0.000 0.833 44 K HN 0.191 nan 8.250 nan 0.000 0.521 45 G N 0.601 109.399 108.800 -0.004 0.000 2.138 45 G HA2 -0.079 3.881 3.960 0.000 0.000 0.193 45 G HA3 -0.079 3.881 3.960 0.000 0.000 0.193 45 G C 0.363 175.259 174.900 -0.007 0.000 0.998 45 G CA -0.204 44.893 45.100 -0.004 0.000 0.668 45 G HN 0.654 nan 8.290 nan 0.000 0.516 46 G N -2.158 106.636 108.800 -0.009 0.000 2.447 46 G HA2 0.261 4.221 3.960 0.000 0.000 0.220 46 G HA3 0.261 4.221 3.960 0.000 0.000 0.220 46 G C 0.696 175.586 174.900 -0.017 0.000 1.261 46 G CA 1.122 46.214 45.100 -0.014 0.000 1.000 46 G HN 1.796 nan 8.290 nan 0.000 0.515 47 V N -2.686 117.215 119.914 -0.022 0.000 3.319 47 V HA 0.666 4.787 4.120 0.000 0.000 0.317 47 V C 1.581 177.664 176.094 -0.019 0.000 1.411 47 V CA 1.426 63.712 62.300 -0.024 0.000 1.112 47 V CB -0.139 31.664 31.823 -0.034 0.000 1.031 47 V HN 3.017 nan 8.190 nan 0.000 0.448 48 G N 1.108 109.899 108.800 -0.015 0.000 2.211 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.201 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.201 48 G C 0.644 175.537 174.900 -0.012 0.000 0.997 48 G CA 0.256 45.349 45.100 -0.012 0.000 0.652 48 G HN 0.502 nan 8.290 nan 0.000 0.500 49 K N 0.480 120.872 120.400 -0.014 0.000 2.393 49 K HA 0.489 4.809 4.320 0.000 0.000 0.193 49 K C 1.217 177.812 176.600 -0.009 0.000 1.026 49 K CA 0.686 56.966 56.287 -0.012 0.000 1.064 49 K CB 0.666 33.157 32.500 -0.015 0.000 0.833 49 K HN 1.329 nan 8.250 nan 0.000 0.521 50 G N 1.351 110.145 108.800 -0.009 0.000 2.371 50 G HA2 -0.179 3.781 3.960 0.000 0.000 0.663 50 G HA3 -0.179 3.781 3.960 0.000 0.000 0.663 50 G C -1.788 173.109 174.900 -0.006 0.000 1.311 50 G CA -0.965 44.132 45.100 -0.006 0.000 0.985 50 G HN 0.109 nan 8.290 nan 0.000 0.566 51 D N 0.903 121.300 120.400 -0.004 0.000 2.363 51 D HA 0.292 4.932 4.640 0.000 0.000 0.263 51 D C -0.701 175.597 176.300 -0.002 0.000 1.258 51 D CA -1.176 52.822 54.000 -0.003 0.000 0.907 51 D CB 1.344 42.143 40.800 -0.002 0.000 1.107 51 D HN -0.001 nan 8.370 nan 0.000 0.495 52 P HA -0.133 nan 4.420 nan 0.000 0.214 52 P C 1.718 179.021 177.300 0.004 0.000 1.163 52 P CA 0.967 64.067 63.100 -0.000 0.000 0.883 52 P CB 0.208 31.907 31.700 -0.002 0.000 0.788 53 L N -1.453 119.772 121.223 0.003 0.000 2.083 53 L HA -0.125 4.215 4.340 0.000 0.000 0.209 53 L C 2.385 179.255 176.870 0.000 0.000 1.083 53 L CA 1.213 56.054 54.840 0.002 0.000 0.752 53 L CB -1.195 40.865 42.059 0.002 0.000 0.899 53 L HN -0.121 nan 8.230 nan 0.000 0.433 54 V N -0.476 119.438 119.914 -0.000 0.000 2.307 54 V HA -0.214 3.906 4.120 0.000 0.000 0.245 54 V C 2.466 178.560 176.094 -0.000 0.000 1.045 54 V CA 1.437 63.736 62.300 -0.001 0.000 1.024 54 V CB -0.129 31.693 31.823 -0.001 0.000 0.651 54 V HN 0.177 nan 8.190 nan 0.000 0.449 55 V N 0.334 120.248 119.914 0.001 0.000 2.343 55 V HA -0.236 3.885 4.120 0.000 0.000 0.247 55 V C 2.687 178.784 176.094 0.005 0.000 1.051 55 V CA 1.950 64.251 62.300 0.003 0.000 1.036 55 V CB -1.113 30.712 31.823 0.003 0.000 0.654 55 V HN 0.553 nan 8.190 nan 0.000 0.451 56 A N -0.823 122.000 122.820 0.006 0.000 1.902 56 A HA -0.266 4.054 4.320 0.000 0.000 0.217 56 A C 2.261 179.846 177.584 0.001 0.000 1.181 56 A CA 1.846 53.887 52.037 0.008 0.000 0.623 56 A CB -0.540 18.466 19.000 0.011 0.000 0.818 56 A HN 0.502 nan 8.150 nan 0.000 0.443 57 Q N -0.214 119.584 119.800 -0.002 0.000 2.061 57 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 57 Q C 2.086 178.083 176.000 -0.004 0.000 0.984 57 Q CA 1.517 57.316 55.803 -0.006 0.000 0.846 57 Q CB -0.304 28.429 28.738 -0.007 0.000 0.902 57 Q HN 0.677 nan 8.270 nan 0.000 0.421 58 L N 0.071 121.292 121.223 -0.002 0.000 2.056 58 L HA -0.159 4.181 4.340 0.000 0.000 0.207 58 L C 2.465 179.335 176.870 0.000 0.000 1.078 58 L CA 1.152 55.991 54.840 -0.001 0.000 0.749 58 L CB -0.671 41.388 42.059 -0.000 0.000 0.901 58 L HN 0.235 nan 8.230 nan 0.000 0.433 59 A N 0.045 122.866 122.820 0.002 0.000 1.948 59 A HA -0.204 4.116 4.320 0.000 0.000 0.220 59 A C 2.296 179.881 177.584 0.002 0.000 1.177 59 A CA 1.861 53.900 52.037 0.004 0.000 0.636 59 A CB -1.191 17.814 19.000 0.009 0.000 0.815 59 A HN 0.502 nan 8.150 nan 0.000 0.449 60 G N -0.049 108.750 108.800 -0.001 0.000 2.421 60 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 60 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 60 G C 1.530 176.428 174.900 -0.003 0.000 1.171 60 G CA 1.115 46.213 45.100 -0.004 0.000 0.775 60 G HN 0.496 nan 8.290 nan 0.000 0.543 61 I N 0.406 120.975 120.570 -0.003 0.000 2.226 61 I HA -0.135 4.035 4.170 0.000 0.000 0.245 61 I C 2.701 178.818 176.117 -0.001 0.000 1.100 61 I CA 0.697 61.996 61.300 -0.002 0.000 1.374 61 I CB -0.224 37.774 38.000 -0.003 0.000 1.057 61 I HN 0.129 nan 8.210 nan 0.000 0.413 62 L N 0.491 121.714 121.223 0.000 0.000 2.083 62 L HA -0.183 4.157 4.340 0.000 0.000 0.209 62 L C 2.847 179.718 176.870 0.002 0.000 1.083 62 L CA 1.266 56.106 54.840 0.001 0.000 0.752 62 L CB -0.740 41.320 42.059 0.002 0.000 0.899 62 L HN 0.232 nan 8.230 nan 0.000 0.433 63 A N 0.109 122.930 122.820 0.001 0.000 1.933 63 A HA -0.149 4.171 4.320 0.000 0.000 0.218 63 A C 2.566 180.151 177.584 0.001 0.000 1.175 63 A CA 1.616 53.654 52.037 0.001 0.000 0.628 63 A CB -0.683 18.317 19.000 0.001 0.000 0.814 63 A HN 0.386 nan 8.150 nan 0.000 0.444 64 A N -0.069 122.751 122.820 0.001 0.000 1.908 64 A HA -0.198 4.122 4.320 0.000 0.000 0.218 64 A C 2.103 179.689 177.584 0.004 0.000 1.181 64 A CA 1.857 53.895 52.037 0.002 0.000 0.627 64 A CB -0.430 18.571 19.000 0.002 0.000 0.818 64 A HN 0.533 nan 8.150 nan 0.000 0.445 65 K N -0.499 119.903 120.400 0.003 0.000 2.217 65 K HA -0.044 4.276 4.320 0.000 0.000 0.202 65 K C 1.283 177.885 176.600 0.005 0.000 1.051 65 K CA 1.183 57.472 56.287 0.005 0.000 0.952 65 K CB -0.058 32.444 32.500 0.004 0.000 0.736 65 K HN 0.415 nan 8.250 nan 0.000 0.453 66 K N 0.134 120.536 120.400 0.003 0.000 2.374 66 K HA 0.074 4.394 4.320 0.000 0.000 0.196 66 K C 1.413 178.014 176.600 0.001 0.000 1.023 66 K CA 0.162 56.450 56.287 0.002 0.000 1.103 66 K CB 0.471 32.972 32.500 0.001 0.000 0.848 66 K HN -0.003 nan 8.250 nan 0.000 0.528 67 T N 1.514 116.070 114.554 0.002 0.000 2.665 67 T HA -0.242 4.108 4.350 0.000 0.000 0.268 67 T C 2.027 176.727 174.700 0.001 0.000 1.035 67 T CA 1.802 63.903 62.100 0.002 0.000 1.151 67 T CB -0.178 68.693 68.868 0.004 0.000 0.862 67 T HN 0.374 nan 8.240 nan 0.000 0.438 68 A N 1.147 123.970 122.820 0.004 0.000 2.019 68 A HA -0.122 4.198 4.320 0.000 0.000 0.219 68 A C 2.091 179.670 177.584 -0.008 0.000 1.164 68 A CA 1.808 53.845 52.037 0.000 0.000 0.644 68 A CB -0.574 18.430 19.000 0.007 0.000 0.805 68 A HN 0.435 nan 8.150 nan 0.000 0.449 69 D N -0.822 119.575 120.400 -0.005 0.000 2.317 69 D HA 0.035 4.675 4.640 0.000 0.000 0.211 69 D C 1.626 177.921 176.300 -0.009 0.000 0.966 69 D CA 0.672 54.667 54.000 -0.007 0.000 0.876 69 D CB 0.007 40.804 40.800 -0.004 0.000 0.927 69 D HN 0.465 nan 8.370 nan 0.000 0.519 70 L N -0.433 120.785 121.223 -0.008 0.000 2.425 70 L HA 0.179 4.519 4.340 0.000 0.000 0.215 70 L C 0.272 177.134 176.870 -0.012 0.000 1.065 70 L CA 0.062 54.897 54.840 -0.009 0.000 0.842 70 L CB 0.489 42.544 42.059 -0.007 0.000 1.033 70 L HN -0.074 nan 8.230 nan 0.000 0.474 71 I N 0.976 121.538 120.570 -0.013 0.000 2.306 71 I HA 0.208 4.378 4.170 0.000 0.000 0.288 71 I C -1.457 174.646 176.117 -0.025 0.000 1.036 71 I CA -2.427 58.863 61.300 -0.016 0.000 1.221 71 I CB 0.367 38.359 38.000 -0.013 0.000 1.385 71 I HN -0.207 nan 8.210 nan 0.000 0.472 72 P HA -0.205 nan 4.420 nan 0.000 0.221 72 P C 1.434 178.701 177.300 -0.055 0.000 1.160 72 P CA 1.773 64.851 63.100 -0.036 0.000 0.933 72 P CB 0.257 31.938 31.700 -0.031 0.000 0.793 73 L N -2.754 118.434 121.223 -0.058 0.000 2.611 73 L HA 0.107 4.447 4.340 0.000 0.000 0.229 73 L C 0.604 177.399 176.870 -0.125 0.000 1.137 73 L CA -0.432 54.351 54.840 -0.095 0.000 0.901 73 L CB -0.597 41.420 42.059 -0.070 0.000 1.098 73 L HN -0.020 nan 8.230 nan 0.000 0.456 74 C N 0.352 119.611 119.300 -0.069 0.000 2.644 74 C HA 0.131 4.591 4.460 0.000 0.000 0.417 74 C C 0.859 175.815 174.990 -0.057 0.000 1.304 74 C CA -0.425 58.582 59.018 -0.018 0.000 2.035 74 C CB -0.452 27.294 27.740 0.010 0.000 2.673 74 C HN 0.323 nan 8.230 nan 0.000 0.602 75 H N 3.616 122.679 119.070 -0.011 0.000 2.610 75 H HA 0.299 4.855 4.556 0.000 0.000 0.336 75 H C -1.880 173.445 175.328 -0.005 0.000 1.087 75 H CA -0.662 55.381 56.048 -0.007 0.000 1.405 75 H CB 0.216 29.973 29.762 -0.007 0.000 1.460 75 H HN 0.513 nan 8.280 nan 0.000 0.538 76 P HA 0.152 nan 4.420 nan 0.000 0.286 76 P C -1.080 176.260 177.300 0.066 0.000 1.269 76 P CA -0.319 62.815 63.100 0.057 0.000 0.787 76 P CB 1.120 32.838 31.700 0.030 0.000 0.920 77 L N 1.714 122.967 121.223 0.049 0.000 2.469 77 L HA 0.641 4.981 4.340 0.000 0.000 0.256 77 L C -2.832 174.056 176.870 0.030 0.000 1.006 77 L CA -2.512 52.352 54.840 0.040 0.000 0.832 77 L CB 1.084 43.166 42.059 0.039 0.000 1.421 77 L HN 0.168 nan 8.230 nan 0.000 0.410 78 P HA 0.341 nan 4.420 nan 0.000 0.274 78 P C -0.553 176.761 177.300 0.023 0.000 1.291 78 P CA -0.187 62.927 63.100 0.024 0.000 0.815 78 P CB 0.915 32.630 31.700 0.025 0.000 0.897 79 L N 3.403 124.636 121.223 0.017 0.000 2.380 79 L HA 0.146 4.486 4.340 0.000 0.000 0.273 79 L C 1.808 178.682 176.870 0.006 0.000 1.138 79 L CA 0.003 54.850 54.840 0.012 0.000 0.832 79 L CB 0.646 42.711 42.059 0.009 0.000 1.124 79 L HN 0.442 nan 8.230 nan 0.000 0.454 80 T N -2.107 112.447 114.554 -0.001 0.000 3.023 80 T HA 0.349 4.699 4.350 0.000 0.000 0.253 80 T C 0.509 175.192 174.700 -0.028 0.000 1.038 80 T CA 0.131 62.221 62.100 -0.017 0.000 0.962 80 T CB 0.502 69.351 68.868 -0.032 0.000 1.018 80 T HN 0.735 nan 8.240 nan 0.000 0.521 81 G N 0.218 109.006 108.800 -0.020 0.000 2.716 81 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 81 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 81 G C -1.993 172.901 174.900 -0.011 0.000 1.450 81 G CA -0.572 44.516 45.100 -0.021 0.000 0.968 81 G HN 0.293 nan 8.290 nan 0.000 0.566 82 V N 1.731 121.640 119.914 -0.009 0.000 2.668 82 V HA 0.643 4.763 4.120 0.000 0.000 0.304 82 V C -1.070 175.020 176.094 -0.007 0.000 1.071 82 V CA -0.936 61.361 62.300 -0.005 0.000 0.894 82 V CB 1.926 33.747 31.823 -0.003 0.000 1.008 82 V HN 0.734 nan 8.190 nan 0.000 0.425 83 E N 3.078 123.275 120.200 -0.005 0.000 2.234 83 E HA 0.718 5.068 4.350 0.000 0.000 0.266 83 E C -1.499 175.096 176.600 -0.008 0.000 0.877 83 E CA -0.479 55.917 56.400 -0.008 0.000 0.758 83 E CB 2.936 32.631 29.700 -0.008 0.000 1.170 83 E HN 0.418 nan 8.360 nan 0.000 0.415 84 V N 3.270 123.177 119.914 -0.011 0.000 2.686 84 V HA 0.494 4.614 4.120 0.000 0.000 0.306 84 V C -0.262 175.821 176.094 -0.019 0.000 1.065 84 V CA -0.814 61.477 62.300 -0.016 0.000 0.894 84 V CB 2.247 34.061 31.823 -0.015 0.000 1.004 84 V HN 0.461 nan 8.190 nan 0.000 0.424 85 R N 2.787 123.270 120.500 -0.028 0.000 2.534 85 R HA 0.791 5.131 4.340 0.000 0.000 0.301 85 R C -1.673 174.603 176.300 -0.040 0.000 0.961 85 R CA -0.687 55.395 56.100 -0.029 0.000 0.871 85 R CB 2.520 32.803 30.300 -0.029 0.000 1.170 85 R HN 0.491 nan 8.270 nan 0.000 0.446 86 V N 3.582 123.478 119.914 -0.030 0.000 2.409 86 V HA 0.256 4.376 4.120 0.000 0.000 0.290 86 V C -0.390 175.693 176.094 -0.019 0.000 1.017 86 V CA -0.737 61.544 62.300 -0.031 0.000 0.841 86 V CB 1.525 33.336 31.823 -0.019 0.000 1.003 86 V HN 0.813 nan 8.190 nan 0.000 0.426 87 E N 4.944 125.131 120.200 -0.020 0.000 2.288 87 E HA 0.662 5.012 4.350 0.000 0.000 0.268 87 E C -1.212 175.396 176.600 0.013 0.000 0.885 87 E CA -0.965 55.433 56.400 -0.003 0.000 0.767 87 E CB 3.098 32.797 29.700 -0.002 0.000 1.220 87 E HN 0.463 nan 8.360 nan 0.000 0.427 88 L N 3.323 124.557 121.223 0.019 0.000 2.276 88 L HA 0.316 4.656 4.340 0.000 0.000 0.286 88 L C -0.881 176.012 176.870 0.038 0.000 1.061 88 L CA -0.767 54.091 54.840 0.030 0.000 0.807 88 L CB 0.517 42.590 42.059 0.023 0.000 1.177 88 L HN 0.621 nan 8.230 nan 0.000 0.429 89 L N 6.523 127.779 121.223 0.055 0.000 2.494 89 L HA 0.239 4.579 4.340 0.000 0.000 0.251 89 L C 1.264 178.162 176.870 0.046 0.000 1.119 89 L CA -0.430 54.445 54.840 0.058 0.000 1.026 89 L CB 0.696 42.809 42.059 0.090 0.000 1.370 89 L HN 0.739 nan 8.230 nan 0.000 0.426 90 K N 1.696 122.116 120.400 0.033 0.000 2.030 90 K HA -0.296 4.024 4.320 0.000 0.000 0.222 90 K C 2.054 178.668 176.600 0.024 0.000 1.056 90 K CA 2.165 58.467 56.287 0.026 0.000 0.957 90 K CB -0.130 32.382 32.500 0.019 0.000 0.727 90 K HN 0.676 nan 8.250 nan 0.000 0.452 91 A N 1.332 124.165 122.820 0.021 0.000 2.032 91 A HA -0.222 4.098 4.320 0.000 0.000 0.221 91 A C 1.690 179.284 177.584 0.017 0.000 1.165 91 A CA 1.775 53.822 52.037 0.016 0.000 0.645 91 A CB -0.373 18.635 19.000 0.014 0.000 0.807 91 A HN 0.431 nan 8.150 nan 0.000 0.453 92 E N -0.850 119.365 120.200 0.024 0.000 2.474 92 E HA 0.021 4.371 4.350 0.000 0.000 0.194 92 E C -0.352 176.263 176.600 0.025 0.000 1.041 92 E CA -0.080 56.333 56.400 0.021 0.000 0.874 92 E CB 0.146 29.864 29.700 0.031 0.000 0.914 92 E HN 0.353 nan 8.360 nan 0.000 0.498 93 K N 0.589 121.008 120.400 0.031 0.000 3.125 93 K HA -0.210 4.110 4.320 0.000 0.000 0.268 93 K C -0.350 176.279 176.600 0.049 0.000 1.078 93 K CA 0.865 57.172 56.287 0.033 0.000 0.775 93 K CB -1.851 30.662 32.500 0.023 0.000 1.253 93 K HN 0.414 nan 8.250 nan 0.000 0.486 94 R N -2.936 117.606 120.500 0.069 0.000 2.690 94 R HA 0.550 4.890 4.340 0.000 0.000 0.269 94 R C -1.103 175.271 176.300 0.123 0.000 1.037 94 R CA -1.133 55.030 56.100 0.104 0.000 0.877 94 R CB 1.202 31.580 30.300 0.131 0.000 1.255 94 R HN -0.113 nan 8.270 nan 0.000 0.467 95 V N 1.874 121.865 119.914 0.127 0.000 2.427 95 V HA 0.492 4.612 4.120 0.000 0.000 0.286 95 V C 0.025 176.165 176.094 0.076 0.000 1.034 95 V CA -0.649 61.703 62.300 0.086 0.000 0.893 95 V CB 1.361 33.216 31.823 0.053 0.000 0.982 95 V HN 0.687 nan 8.190 nan 0.000 0.452 96 R N 4.532 125.030 120.500 -0.003 0.000 2.393 96 R HA 0.746 5.086 4.340 0.000 0.000 0.310 96 R C -1.408 174.755 176.300 -0.229 0.000 0.968 96 R CA -0.552 55.410 56.100 -0.230 0.000 0.867 96 R CB 1.219 31.422 30.300 -0.160 0.000 1.124 96 R HN 0.691 nan 8.270 nan 0.000 0.450 97 I N 2.543 122.912 120.570 -0.336 0.000 2.509 97 I HA 0.361 4.531 4.170 0.000 0.000 0.293 97 I C -0.543 175.447 176.117 -0.211 0.000 1.020 97 I CA -0.544 60.636 61.300 -0.200 0.000 1.088 97 I CB 2.119 40.037 38.000 -0.137 0.000 1.267 97 I HN 0.644 nan 8.210 nan 0.000 0.430 98 E N 4.752 124.877 120.200 -0.124 0.000 2.293 98 E HA 0.848 5.199 4.350 0.000 0.000 0.270 98 E C -1.796 174.777 176.600 -0.045 0.000 0.879 98 E CA -0.897 55.453 56.400 -0.084 0.000 0.756 98 E CB 2.277 31.938 29.700 -0.065 0.000 1.208 98 E HN 0.707 nan 8.360 nan 0.000 0.428 99 A N 2.620 125.426 122.820 -0.023 0.000 2.427 99 A HA 0.601 4.921 4.320 0.000 0.000 0.298 99 A C -1.091 176.501 177.584 0.013 0.000 1.036 99 A CA -0.592 51.441 52.037 -0.008 0.000 0.701 99 A CB 2.118 21.112 19.000 -0.011 0.000 1.250 99 A HN 0.457 nan 8.150 nan 0.000 0.412 100 T N 1.846 116.409 114.554 0.015 0.000 2.812 100 T HA 0.590 4.940 4.350 0.000 0.000 0.282 100 T C -0.583 174.130 174.700 0.022 0.000 0.990 100 T CA -0.309 61.810 62.100 0.032 0.000 0.960 100 T CB 1.213 70.101 68.868 0.033 0.000 0.948 100 T HN 0.577 nan 8.240 nan 0.000 0.438 101 V N 3.820 123.750 119.914 0.027 0.000 2.715 101 V HA 0.629 4.749 4.120 0.000 0.000 0.310 101 V C -0.160 175.946 176.094 0.020 0.000 1.054 101 V CA -0.931 61.379 62.300 0.017 0.000 0.928 101 V CB 2.183 34.014 31.823 0.013 0.000 1.007 101 V HN 0.725 nan 8.190 nan 0.000 0.437 102 K N 1.001 121.406 120.400 0.009 0.000 2.443 102 K HA 0.862 5.182 4.320 0.000 0.000 0.251 102 K C -0.880 175.726 176.600 0.010 0.000 0.972 102 K CA -0.628 55.663 56.287 0.006 0.000 0.833 102 K CB 2.419 34.904 32.500 -0.025 0.000 1.317 102 K HN 0.796 nan 8.250 nan 0.000 0.441 103 T N 0.062 114.633 114.554 0.028 0.000 2.686 103 T HA 0.234 4.584 4.350 0.000 0.000 0.308 103 T C -2.094 172.680 174.700 0.122 0.000 1.667 103 T CA -0.779 61.351 62.100 0.050 0.000 0.987 103 T CB 1.287 70.180 68.868 0.042 0.000 1.652 103 T HN 0.500 nan 8.240 nan 0.000 0.496 104 K N 1.437 121.922 120.400 0.142 0.000 2.559 104 K HA 0.771 5.091 4.320 0.000 0.000 0.249 104 K C -0.977 175.679 176.600 0.093 0.000 0.958 104 K CA -0.416 56.000 56.287 0.215 0.000 0.901 104 K CB 0.762 33.438 32.500 0.292 0.000 1.124 104 K HN 0.826 nan 8.250 nan 0.000 0.437 105 A N 3.185 126.037 122.820 0.053 0.000 2.515 105 A HA 0.352 4.672 4.320 0.000 0.000 0.299 105 A C -0.770 176.796 177.584 -0.030 0.000 1.179 105 A CA -0.657 51.383 52.037 0.005 0.000 0.656 105 A CB 0.888 19.888 19.000 0.000 0.000 1.306 105 A HN 0.630 nan 8.150 nan 0.000 0.459 106 E N 0.141 120.301 120.200 -0.067 0.000 2.479 106 E HA 0.210 4.560 4.350 0.000 0.000 0.193 106 E C 0.206 176.723 176.600 -0.138 0.000 1.049 106 E CA 0.969 57.311 56.400 -0.097 0.000 0.870 106 E CB 0.478 30.113 29.700 -0.108 0.000 0.944 106 E HN 0.721 nan 8.360 nan 0.000 0.492 107 T N -2.978 111.493 114.554 -0.139 0.000 2.896 107 T HA 0.671 5.021 4.350 0.000 0.000 0.297 107 T C 0.571 175.229 174.700 -0.071 0.000 1.108 107 T CA -0.767 61.246 62.100 -0.146 0.000 1.004 107 T CB 1.671 70.380 68.868 -0.265 0.000 1.159 107 T HN 0.005 nan 8.240 nan 0.000 0.499 108 G N -0.326 108.439 108.800 -0.057 0.000 2.651 108 G HA2 0.455 4.415 3.960 0.000 0.000 0.260 108 G HA3 0.455 4.415 3.960 0.000 0.000 0.260 108 G C 0.605 175.492 174.900 -0.021 0.000 1.216 108 G CA -0.234 44.843 45.100 -0.037 0.000 0.913 108 G HN 1.545 nan 8.290 nan 0.000 0.535 109 V N -2.280 117.625 119.914 -0.016 0.000 3.006 109 V HA 0.300 4.420 4.120 0.000 0.000 0.357 109 V C 1.177 177.262 176.094 -0.014 0.000 1.377 109 V CA -0.080 62.216 62.300 -0.005 0.000 1.198 109 V CB 0.006 31.834 31.823 0.008 0.000 1.216 109 V HN 0.566 nan 8.190 nan 0.000 0.520 110 E N 0.630 120.808 120.200 -0.036 0.000 2.110 110 E HA -0.113 4.237 4.350 0.000 0.000 0.193 110 E C 1.986 178.565 176.600 -0.035 0.000 0.988 110 E CA 1.608 57.978 56.400 -0.050 0.000 0.804 110 E CB -0.236 29.404 29.700 -0.101 0.000 0.745 110 E HN 0.412 nan 8.360 nan 0.000 0.458 111 M N 0.278 119.863 119.600 -0.026 0.000 2.132 111 M HA -0.101 4.379 4.480 0.000 0.000 0.263 111 M C 1.843 178.139 176.300 -0.008 0.000 1.065 111 M CA 1.443 56.733 55.300 -0.016 0.000 1.122 111 M CB -0.720 31.876 32.600 -0.007 0.000 1.365 111 M HN -0.006 nan 8.290 nan 0.000 0.411 112 E N 0.559 120.757 120.200 -0.002 0.000 2.077 112 E HA -0.067 4.283 4.350 0.000 0.000 0.193 112 E C 2.126 178.726 176.600 0.000 0.000 0.989 112 E CA 1.683 58.084 56.400 0.001 0.000 0.800 112 E CB -0.423 29.281 29.700 0.006 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 113 A N 0.406 123.227 122.820 0.001 0.000 1.898 113 A HA -0.147 4.173 4.320 0.000 0.000 0.216 113 A C 2.083 179.667 177.584 0.000 0.000 1.181 113 A CA 1.316 53.356 52.037 0.005 0.000 0.620 113 A CB -0.306 18.704 19.000 0.016 0.000 0.819 113 A HN 0.123 nan 8.150 nan 0.000 0.442 114 M N -0.335 119.262 119.600 -0.004 0.000 2.132 114 M HA -0.098 4.382 4.480 0.000 0.000 0.263 114 M C 2.166 178.463 176.300 -0.006 0.000 1.065 114 M CA 1.959 57.256 55.300 -0.005 0.000 1.122 114 M CB -1.762 30.831 32.600 -0.013 0.000 1.365 114 M HN 0.437 nan 8.290 nan 0.000 0.411 115 T N 1.071 115.622 114.554 -0.006 0.000 2.777 115 T HA -0.017 4.334 4.350 0.000 0.000 0.266 115 T C 1.937 176.634 174.700 -0.005 0.000 1.040 115 T CA 1.427 63.524 62.100 -0.006 0.000 1.141 115 T CB -0.305 68.561 68.868 -0.005 0.000 0.868 115 T HN 0.464 nan 8.240 nan 0.000 0.444 116 A N 0.826 123.643 122.820 -0.005 0.000 1.883 116 A HA -0.168 4.152 4.320 0.000 0.000 0.217 116 A C 2.701 180.278 177.584 -0.011 0.000 1.186 116 A CA 1.742 53.775 52.037 -0.006 0.000 0.624 116 A CB -1.376 17.620 19.000 -0.006 0.000 0.822 116 A HN 0.634 nan 8.150 nan 0.000 0.444 117 C N -1.200 118.090 119.300 -0.016 0.000 2.446 117 C HA 0.112 4.572 4.460 0.000 0.000 0.277 117 C C 3.336 178.315 174.990 -0.018 0.000 1.275 117 C CA 0.657 59.659 59.018 -0.027 0.000 1.727 117 C CB -1.378 26.341 27.740 -0.035 0.000 2.010 117 C HN 0.709 nan 8.230 nan 0.000 0.486 118 A N 0.366 123.181 122.820 -0.009 0.000 1.877 118 A HA -0.102 4.218 4.320 0.000 0.000 0.216 118 A C 2.250 179.833 177.584 -0.002 0.000 1.186 118 A CA 2.183 54.217 52.037 -0.005 0.000 0.620 118 A CB -0.714 18.282 19.000 -0.006 0.000 0.822 118 A HN 0.374 nan 8.150 nan 0.000 0.443 119 V N -0.279 119.634 119.914 -0.001 0.000 2.548 119 V HA -0.148 3.972 4.120 0.000 0.000 0.249 119 V C 2.961 179.061 176.094 0.011 0.000 1.055 119 V CA 1.578 63.881 62.300 0.006 0.000 1.065 119 V CB -1.071 30.755 31.823 0.004 0.000 0.681 119 V HN 0.604 nan 8.190 nan 0.000 0.462 120 A N 0.248 123.070 122.820 0.004 0.000 1.898 120 A HA -0.072 4.248 4.320 0.000 0.000 0.216 120 A C 2.434 180.028 177.584 0.017 0.000 1.181 120 A CA 1.925 53.965 52.037 0.005 0.000 0.620 120 A CB -0.669 18.324 19.000 -0.010 0.000 0.819 120 A HN 0.535 nan 8.150 nan 0.000 0.442 121 A N -0.174 122.655 122.820 0.015 0.000 1.877 121 A HA -0.038 4.283 4.320 0.000 0.000 0.216 121 A C 2.144 179.769 177.584 0.068 0.000 1.186 121 A CA 1.478 53.536 52.037 0.035 0.000 0.620 121 A CB -0.647 18.367 19.000 0.023 0.000 0.822 121 A HN 0.460 nan 8.150 nan 0.000 0.443 122 L N -0.587 120.666 121.223 0.049 0.000 2.131 122 L HA -0.165 4.175 4.340 0.000 0.000 0.210 122 L C 2.685 179.630 176.870 0.125 0.000 1.092 122 L CA 1.694 56.578 54.840 0.073 0.000 0.759 122 L CB -0.686 41.392 42.059 0.031 0.000 0.903 122 L HN 0.354 nan 8.230 nan 0.000 0.435 123 T N -1.050 113.551 114.554 0.078 0.000 2.857 123 T HA -0.103 4.247 4.350 0.000 0.000 0.266 123 T C 2.006 176.747 174.700 0.068 0.000 1.048 123 T CA 0.962 63.101 62.100 0.065 0.000 1.139 123 T CB -0.055 68.834 68.868 0.036 0.000 0.874 123 T HN 0.051 nan 8.240 nan 0.000 0.455 124 V N 0.659 120.618 119.914 0.075 0.000 2.343 124 V HA -0.177 3.943 4.120 0.000 0.000 0.247 124 V C 2.005 178.149 176.094 0.083 0.000 1.051 124 V CA 1.569 63.908 62.300 0.065 0.000 1.036 124 V CB -0.697 31.166 31.823 0.066 0.000 0.654 124 V HN 0.501 nan 8.190 nan 0.000 0.451 125 Y N 1.531 121.837 120.300 0.010 0.000 2.114 125 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 125 Y C 2.387 178.292 175.900 0.009 0.000 1.143 125 Y CA 2.281 60.388 58.100 0.012 0.000 1.135 125 Y CB -0.473 37.995 38.460 0.013 0.000 0.980 125 Y HN 0.433 nan 8.280 nan 0.000 0.499 126 D N -0.645 119.809 120.400 0.090 0.000 2.149 126 D HA -0.201 4.439 4.640 0.000 0.000 0.198 126 D C 1.784 178.047 176.300 -0.062 0.000 0.990 126 D CA 1.677 55.680 54.000 0.005 0.000 0.839 126 D CB -0.090 40.750 40.800 0.066 0.000 0.948 126 D HN 0.265 nan 8.370 nan 0.000 0.460 127 M N -0.427 119.151 119.600 -0.037 0.000 2.619 127 M HA 0.112 4.592 4.480 0.000 0.000 0.251 127 M C 1.170 177.431 176.300 -0.066 0.000 1.106 127 M CA 0.664 55.940 55.300 -0.039 0.000 1.086 127 M CB 0.031 32.623 32.600 -0.014 0.000 1.465 127 M HN 0.219 nan 8.290 nan 0.000 0.506 128 L N -0.717 120.435 121.223 -0.118 0.000 3.128 128 L HA 0.065 4.405 4.340 0.000 0.000 0.277 128 L C 1.937 178.681 176.870 -0.210 0.000 1.171 128 L CA -0.023 54.741 54.840 -0.128 0.000 1.008 128 L CB 0.084 42.093 42.059 -0.085 0.000 1.442 128 L HN 0.230 nan 8.230 nan 0.000 0.584 129 K N 1.171 121.350 120.400 -0.368 0.000 2.360 129 K HA -0.074 4.246 4.320 0.000 0.000 0.201 129 K C 1.736 178.203 176.600 -0.222 0.000 1.046 129 K CA 1.322 57.330 56.287 -0.464 0.000 0.940 129 K CB -0.188 31.862 32.500 -0.750 0.000 0.748 129 K HN 0.187 nan 8.250 nan 0.000 0.465 130 A N 1.374 124.105 122.820 -0.149 0.000 2.015 130 A HA 0.051 4.371 4.320 0.000 0.000 0.219 130 A C 2.358 179.901 177.584 -0.069 0.000 1.163 130 A CA 1.427 53.412 52.037 -0.087 0.000 0.646 130 A CB -0.478 18.483 19.000 -0.064 0.000 0.806 130 A HN 0.517 nan 8.150 nan 0.000 0.448 131 A N -1.606 121.168 122.820 -0.077 0.000 1.911 131 A HA 0.403 4.723 4.320 0.000 0.000 0.212 131 A C 0.983 178.539 177.584 -0.048 0.000 1.189 131 A CA 1.147 53.153 52.037 -0.052 0.000 0.639 131 A CB 0.059 19.032 19.000 -0.045 0.000 0.839 131 A HN 0.377 nan 8.150 nan 0.000 0.449 132 S N -1.168 114.490 115.700 -0.071 0.000 2.649 132 S HA 0.317 4.787 4.470 0.000 0.000 0.274 132 S C -0.170 174.389 174.600 -0.069 0.000 1.176 132 S CA -0.660 57.513 58.200 -0.045 0.000 0.988 132 S CB 1.718 64.909 63.200 -0.015 0.000 1.071 132 S HN 0.384 nan 8.310 nan 0.000 0.478 133 K N 1.354 121.741 120.400 -0.020 0.000 2.418 133 K HA 0.079 4.399 4.320 0.000 0.000 0.195 133 K C 1.661 178.366 176.600 0.176 0.000 1.035 133 K CA 0.460 56.771 56.287 0.039 0.000 1.003 133 K CB 0.102 32.639 32.500 0.061 0.000 0.793 133 K HN 0.656 nan 8.250 nan 0.000 0.494 134 G N 1.155 110.024 108.800 0.116 0.000 3.088 134 G HA2 0.066 4.026 3.960 0.000 0.000 0.212 134 G HA3 0.066 4.026 3.960 0.000 0.000 0.212 134 G C 0.335 175.327 174.900 0.154 0.000 1.173 134 G CA -0.311 44.863 45.100 0.124 0.000 0.779 134 G HN 0.042 nan 8.290 nan 0.000 0.540 135 L N 0.952 122.311 121.223 0.226 0.000 2.485 135 L HA 0.193 4.534 4.340 0.000 0.000 0.275 135 L C -0.073 176.932 176.870 0.224 0.000 1.207 135 L CA -0.124 54.853 54.840 0.229 0.000 0.855 135 L CB 1.095 43.315 42.059 0.268 0.000 1.114 135 L HN -0.176 nan 8.230 nan 0.000 0.485 136 V N 4.573 124.565 119.914 0.130 0.000 2.495 136 V HA 0.386 4.506 4.120 0.000 0.000 0.298 136 V C 0.148 176.283 176.094 0.068 0.000 1.031 136 V CA -0.486 61.853 62.300 0.066 0.000 0.871 136 V CB 2.059 33.909 31.823 0.045 0.000 0.988 136 V HN 0.475 nan 8.190 nan 0.000 0.432 137 I N 4.633 125.218 120.570 0.024 0.000 2.312 137 I HA 0.374 4.544 4.170 0.000 0.000 0.291 137 I C 0.389 176.541 176.117 0.058 0.000 1.031 137 I CA 0.298 61.626 61.300 0.046 0.000 1.293 137 I CB 1.313 39.312 38.000 -0.001 0.000 1.403 137 I HN 0.770 nan 8.210 nan 0.000 0.484 138 S N 5.772 121.539 115.700 0.112 0.000 2.536 138 S HA 0.411 4.881 4.470 0.000 0.000 0.298 138 S C -0.372 174.341 174.600 0.188 0.000 1.083 138 S CA -0.648 57.616 58.200 0.106 0.000 0.995 138 S CB 2.052 65.290 63.200 0.063 0.000 1.058 138 S HN 0.592 nan 8.310 nan 0.000 0.488 139 Q N 0.255 120.136 119.800 0.136 0.000 2.454 139 Q HA -0.107 4.233 4.340 0.000 0.000 0.341 139 Q C -0.892 175.236 176.000 0.213 0.000 1.437 139 Q CA 0.402 56.313 55.803 0.180 0.000 0.935 139 Q CB -1.885 26.974 28.738 0.201 0.000 1.164 139 Q HN 0.725 nan 8.270 nan 0.000 0.373 140 V N 2.617 122.604 119.914 0.121 0.000 2.408 140 V HA 0.434 4.554 4.120 0.000 0.000 0.267 140 V C 0.891 177.034 176.094 0.082 0.000 1.047 140 V CA 0.278 62.627 62.300 0.082 0.000 0.937 140 V CB 0.922 32.769 31.823 0.041 0.000 0.999 140 V HN 0.480 nan 8.190 nan 0.000 0.472 141 R N 3.992 124.549 120.500 0.095 0.000 2.739 141 R HA 0.708 5.048 4.340 0.000 0.000 0.271 141 R C -1.708 174.659 176.300 0.113 0.000 1.010 141 R CA -1.100 55.064 56.100 0.106 0.000 0.897 141 R CB 1.718 32.108 30.300 0.149 0.000 1.236 141 R HN 0.438 nan 8.270 nan 0.000 0.466 142 L N 1.794 123.090 121.223 0.121 0.000 2.371 142 L HA 0.299 4.639 4.340 0.000 0.000 0.272 142 L C 0.190 177.283 176.870 0.373 0.000 1.124 142 L CA -0.123 54.810 54.840 0.156 0.000 0.816 142 L CB 1.091 43.135 42.059 -0.025 0.000 1.129 142 L HN 0.810 nan 8.230 nan 0.000 0.448 143 L N 3.314 124.754 121.223 0.362 0.000 2.577 143 L HA 0.293 4.633 4.340 0.000 0.000 0.225 143 L C 0.071 177.205 176.870 0.440 0.000 1.053 143 L CA -0.176 54.868 54.840 0.341 0.000 0.866 143 L CB 0.138 42.314 42.059 0.194 0.000 1.132 143 L HN 0.620 nan 8.230 nan 0.000 0.486 144 H N 0.866 120.146 119.070 0.350 0.000 3.064 144 H HA 0.425 4.981 4.556 0.000 0.000 0.352 144 H C -1.824 173.673 175.328 0.282 0.000 1.260 144 H CA -0.660 55.585 56.048 0.329 0.000 1.160 144 H CB 2.504 32.352 29.762 0.144 0.000 1.879 144 H HN -0.002 nan 8.280 nan 0.000 0.544 145 K N 2.332 122.372 120.400 -0.600 0.000 2.572 145 K HA 0.756 5.076 4.320 0.000 0.000 0.263 145 K C -2.221 174.086 176.600 -0.488 0.000 0.932 145 K CA -0.413 55.616 56.287 -0.429 0.000 0.838 145 K CB 1.667 34.081 32.500 -0.144 0.000 1.366 145 K HN 0.652 nan 8.250 nan 0.000 0.425 146 A N 1.232 123.905 122.820 -0.246 0.000 2.527 146 A HA 0.986 5.306 4.320 0.000 0.000 0.293 146 A C 0.049 177.640 177.584 0.011 0.000 1.117 146 A CA -0.511 51.494 52.037 -0.053 0.000 0.723 146 A CB 1.058 20.111 19.000 0.089 0.000 1.313 146 A HN 2.024 nan 8.150 nan 0.000 0.411 147 G N -1.036 107.786 108.800 0.036 0.000 2.690 147 G HA2 0.615 4.575 3.960 0.000 0.000 0.686 147 G HA3 0.615 4.575 3.960 0.000 0.000 0.686 147 G C 0.952 175.856 174.900 0.007 0.000 1.277 147 G CA 0.476 45.598 45.100 0.036 0.000 0.799 147 G HN 3.135 nan 8.290 nan 0.000 0.613 148 G N -0.100 108.698 108.800 -0.004 0.000 2.699 148 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 148 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 148 G C 0.731 175.625 174.900 -0.011 0.000 1.301 148 G CA 0.449 45.539 45.100 -0.018 0.000 0.816 148 G HN 1.489 nan 8.290 nan 0.000 0.595 149 K N -0.123 120.268 120.400 -0.016 0.000 2.097 149 K HA -0.097 4.223 4.320 0.000 0.000 0.206 149 K C 2.838 179.440 176.600 0.003 0.000 1.049 149 K CA 2.182 58.464 56.287 -0.008 0.000 0.933 149 K CB -0.303 32.190 32.500 -0.012 0.000 0.717 149 K HN 0.792 nan 8.250 nan 0.000 0.442 150 S N -0.379 115.323 115.700 0.003 0.000 2.507 150 S HA 0.060 4.530 4.470 0.000 0.000 0.235 150 S C 1.121 175.747 174.600 0.043 0.000 0.988 150 S CA 0.375 58.587 58.200 0.021 0.000 0.944 150 S CB -0.501 62.706 63.200 0.011 0.000 0.762 150 S HN 0.594 nan 8.310 nan 0.000 0.526 151 G N 1.450 110.272 108.800 0.036 0.000 2.593 151 G HA2 -0.192 3.768 3.960 0.000 0.000 0.237 151 G HA3 -0.192 3.768 3.960 0.000 0.000 0.237 151 G C -0.727 174.217 174.900 0.072 0.000 1.312 151 G CA -0.304 44.827 45.100 0.051 0.000 0.896 151 G HN 0.388 nan 8.290 nan 0.000 0.574 152 E N -0.784 119.469 120.200 0.089 0.000 2.418 152 E HA 0.386 4.737 4.350 0.000 0.000 0.261 152 E C -0.486 176.218 176.600 0.173 0.000 1.070 152 E CA 0.600 57.068 56.400 0.113 0.000 0.931 152 E CB 1.336 31.121 29.700 0.142 0.000 0.954 152 E HN 0.653 nan 8.360 nan 0.000 0.439 153 W N 1.732 123.002 121.300 -0.050 0.000 3.439 153 W HA 0.379 5.039 4.660 0.000 0.000 0.323 153 W C -1.149 175.391 176.519 0.035 0.000 1.174 153 W CA -0.588 56.745 57.345 -0.019 0.000 1.224 153 W CB 1.262 30.691 29.460 -0.052 0.000 1.348 153 W HN 0.346 nan 8.180 nan 0.000 0.498 154 R N 4.395 124.459 120.500 -0.726 0.000 2.621 154 R HA 0.452 4.792 4.340 0.000 0.000 0.284 154 R C 0.231 175.889 176.300 -1.070 0.000 0.998 154 R CA -0.901 54.845 56.100 -0.590 0.000 0.895 154 R CB 2.093 32.283 30.300 -0.182 0.000 1.195 154 R HN 0.682 nan 8.270 nan 0.000 0.450 155 R N 0.000 120.071 120.500 -0.716 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.823 56.100 -0.462 0.000 0.921 155 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535