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_F DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRR 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.290 176.300 -0.017 0.000 0.893 10 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 10 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 11 P HA 0.210 nan 4.420 nan 0.000 0.267 11 P C -1.082 176.201 177.300 -0.029 0.000 1.200 11 P CA -0.245 62.839 63.100 -0.026 0.000 0.772 11 P CB 0.494 32.177 31.700 -0.028 0.000 0.855 12 R N 1.125 121.603 120.500 -0.036 0.000 2.663 12 R HA 0.451 4.791 4.340 -0.000 0.000 0.267 12 R C -0.925 175.335 176.300 -0.066 0.000 1.038 12 R CA -0.852 55.224 56.100 -0.040 0.000 0.886 12 R CB 1.612 31.898 30.300 -0.023 0.000 1.249 12 R HN 0.426 nan 8.270 nan 0.000 0.463 13 M N 3.187 122.732 119.600 -0.092 0.000 2.111 13 M HA 0.194 4.674 4.480 -0.000 0.000 0.351 13 M C -0.654 175.603 176.300 -0.073 0.000 1.214 13 M CA -0.652 54.533 55.300 -0.191 0.000 1.120 13 M CB 0.894 33.336 32.600 -0.262 0.000 1.443 13 M HN 0.402 nan 8.290 nan 0.000 0.429 14 V N 4.470 124.392 119.914 0.013 0.000 2.625 14 V HA -0.136 3.984 4.120 -0.000 0.000 0.305 14 V C 0.505 176.725 176.094 0.210 0.000 1.055 14 V CA 0.558 62.926 62.300 0.113 0.000 1.209 14 V CB -0.142 31.760 31.823 0.131 0.000 0.877 14 V HN 0.735 nan 8.190 nan 0.000 0.489 15 D N 4.635 125.098 120.400 0.105 0.000 2.346 15 D HA 0.149 4.789 4.640 -0.000 0.000 0.260 15 D C 0.551 176.883 176.300 0.053 0.000 1.252 15 D CA -0.010 54.041 54.000 0.086 0.000 0.895 15 D CB 1.139 41.963 40.800 0.041 0.000 1.097 15 D HN 0.437 nan 8.370 nan 0.000 0.489 16 V N 1.214 121.149 119.914 0.035 0.000 3.176 16 V HA 0.154 4.274 4.120 -0.000 0.000 0.332 16 V C 1.511 177.585 176.094 -0.035 0.000 1.414 16 V CA -0.156 62.115 62.300 -0.048 0.000 1.133 16 V CB -0.093 31.618 31.823 -0.187 0.000 1.088 16 V HN 0.383 nan 8.190 nan 0.000 0.473 17 T N 1.385 115.938 114.554 -0.002 0.000 2.699 17 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 17 T C 1.337 176.033 174.700 -0.007 0.000 1.036 17 T CA 2.443 64.543 62.100 0.000 0.000 1.147 17 T CB -0.210 68.664 68.868 0.011 0.000 0.862 17 T HN 0.737 nan 8.240 nan 0.000 0.446 18 E N 0.457 120.652 120.200 -0.008 0.000 2.403 18 E HA 0.131 4.481 4.350 -0.000 0.000 0.188 18 E C 0.103 176.695 176.600 -0.014 0.000 1.056 18 E CA -0.006 56.389 56.400 -0.008 0.000 0.892 18 E CB 0.291 29.988 29.700 -0.005 0.000 1.049 18 E HN 0.416 nan 8.360 nan 0.000 0.465 19 K N 2.460 122.845 120.400 -0.024 0.000 2.143 19 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 19 K C -2.286 174.299 176.600 -0.025 0.000 1.001 19 K CA -1.900 54.370 56.287 -0.029 0.000 0.915 19 K CB 0.902 33.372 32.500 -0.049 0.000 1.047 19 K HN -0.059 nan 8.250 nan 0.000 0.458 20 P HA 0.054 nan 4.420 nan 0.000 0.274 20 P C -0.949 176.345 177.300 -0.011 0.000 1.231 20 P CA -0.161 62.934 63.100 -0.009 0.000 0.790 20 P CB 0.712 32.410 31.700 -0.002 0.000 0.951 21 E N 0.784 120.983 120.200 -0.002 0.000 2.223 21 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 21 E C 0.068 176.682 176.600 0.023 0.000 1.046 21 E CA -0.004 56.399 56.400 0.004 0.000 0.857 21 E CB 0.711 30.417 29.700 0.010 0.000 1.055 21 E HN 0.507 nan 8.360 nan 0.000 0.409 22 T N -0.029 114.541 114.554 0.027 0.000 2.883 22 T HA 0.331 4.681 4.350 -0.000 0.000 0.301 22 T C -0.451 174.308 174.700 0.098 0.000 1.158 22 T CA -0.926 61.212 62.100 0.065 0.000 1.007 22 T CB 0.726 69.621 68.868 0.045 0.000 1.186 22 T HN 0.283 nan 8.240 nan 0.000 0.499 23 F N 2.259 122.210 119.950 0.002 0.000 2.608 23 F HA 0.501 5.028 4.527 -0.000 0.000 0.380 23 F C 0.377 176.183 175.800 0.010 0.000 1.083 23 F CA -0.174 57.831 58.000 0.008 0.000 1.266 23 F CB 0.159 39.168 39.000 0.015 0.000 1.076 23 F HN 0.620 nan 8.300 nan 0.000 0.574 24 R N 3.647 123.761 120.500 -0.644 0.000 2.673 24 R HA 0.546 4.886 4.340 -0.000 0.000 0.281 24 R C -1.083 174.812 176.300 -0.674 0.000 0.991 24 R CA -1.016 54.729 56.100 -0.592 0.000 0.896 24 R CB 2.244 32.390 30.300 -0.258 0.000 1.201 24 R HN 0.736 nan 8.270 nan 0.000 0.457 25 T N 0.351 114.602 114.554 -0.505 0.000 2.894 25 T HA 0.816 5.166 4.350 -0.000 0.000 0.309 25 T C -1.843 172.797 174.700 -0.099 0.000 1.208 25 T CA -0.458 61.485 62.100 -0.261 0.000 1.016 25 T CB 1.734 70.489 68.868 -0.189 0.000 1.192 25 T HN 0.693 nan 8.240 nan 0.000 0.491 26 A N 2.146 124.959 122.820 -0.011 0.000 2.547 26 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 26 A C -0.748 176.885 177.584 0.082 0.000 1.056 26 A CA -0.650 51.404 52.037 0.030 0.000 0.688 26 A CB 1.954 20.937 19.000 -0.028 0.000 1.282 26 A HN 0.739 nan 8.150 nan 0.000 0.400 27 T N 0.961 115.595 114.554 0.133 0.000 2.881 27 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 27 T C -0.159 174.604 174.700 0.105 0.000 1.000 27 T CA 0.279 62.447 62.100 0.114 0.000 0.978 27 T CB 1.592 70.542 68.868 0.138 0.000 0.997 27 T HN 1.632 nan 8.240 nan 0.000 0.443 28 A N 2.802 125.657 122.820 0.057 0.000 2.486 28 A HA 0.991 5.311 4.320 -0.000 0.000 0.289 28 A C -1.036 176.551 177.584 0.005 0.000 1.176 28 A CA -0.932 51.132 52.037 0.046 0.000 0.757 28 A CB 1.618 20.632 19.000 0.023 0.000 1.337 28 A HN 0.893 nan 8.150 nan 0.000 0.423 29 E N -0.941 119.251 120.200 -0.014 0.000 2.413 29 E HA 0.766 5.116 4.350 -0.000 0.000 0.277 29 E C -0.908 175.614 176.600 -0.131 0.000 0.958 29 E CA -0.820 55.513 56.400 -0.112 0.000 0.779 29 E CB 1.983 31.596 29.700 -0.144 0.000 1.278 29 E HN 1.521 nan 8.360 nan 0.000 0.456 30 A N 1.187 123.837 122.820 -0.283 0.000 2.606 30 A HA 0.762 5.081 4.320 -0.000 0.000 0.293 30 A C -1.875 175.470 177.584 -0.399 0.000 1.082 30 A CA -0.778 51.151 52.037 -0.179 0.000 0.685 30 A CB 1.052 20.010 19.000 -0.069 0.000 1.284 30 A HN 0.458 nan 8.150 nan 0.000 0.408 31 F N -0.072 119.893 119.950 0.025 0.000 2.577 31 F HA 0.662 5.189 4.527 -0.000 0.000 0.318 31 F C -0.161 175.657 175.800 0.030 0.000 1.065 31 F CA -0.748 57.268 58.000 0.026 0.000 0.929 31 F CB 2.660 41.674 39.000 0.024 0.000 1.237 31 F HN 0.310 nan 8.300 nan 0.000 0.468 32 V N 1.731 121.785 119.914 0.233 0.000 2.443 32 V HA 0.280 4.400 4.120 -0.000 0.000 0.293 32 V C -0.610 175.573 176.094 0.148 0.000 1.021 32 V CA -0.991 61.404 62.300 0.159 0.000 0.848 32 V CB 1.525 33.422 31.823 0.123 0.000 0.998 32 V HN 0.678 nan 8.190 nan 0.000 0.424 33 E N 5.161 125.433 120.200 0.120 0.000 2.259 33 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 33 E C -0.953 175.693 176.600 0.077 0.000 1.037 33 E CA -0.319 56.131 56.400 0.084 0.000 0.854 33 E CB 1.554 31.288 29.700 0.056 0.000 1.051 33 E HN 0.490 nan 8.360 nan 0.000 0.409 34 L N 2.309 123.568 121.223 0.061 0.000 2.334 34 L HA 0.357 4.696 4.340 -0.000 0.000 0.275 34 L C 0.822 177.711 176.870 0.033 0.000 1.036 34 L CA -0.792 54.076 54.840 0.047 0.000 0.807 34 L CB 1.414 43.497 42.059 0.040 0.000 1.231 34 L HN 0.587 nan 8.230 nan 0.000 0.438 35 T N -2.980 111.589 114.554 0.025 0.000 2.881 35 T HA 0.163 4.513 4.350 -0.000 0.000 0.278 35 T C 0.756 175.463 174.700 0.012 0.000 0.982 35 T CA -0.605 61.506 62.100 0.018 0.000 0.989 35 T CB 1.787 70.664 68.868 0.014 0.000 1.058 35 T HN 0.597 nan 8.240 nan 0.000 0.529 36 E N 0.475 120.680 120.200 0.009 0.000 2.077 36 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 36 E C 1.847 178.448 176.600 0.003 0.000 0.989 36 E CA 1.563 57.967 56.400 0.006 0.000 0.800 36 E CB -0.427 29.276 29.700 0.005 0.000 0.746 36 E HN 0.784 nan 8.360 nan 0.000 0.452 37 E N -0.196 120.004 120.200 0.000 0.000 2.106 37 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 37 E C 1.867 178.461 176.600 -0.009 0.000 0.984 37 E CA 1.278 57.675 56.400 -0.005 0.000 0.806 37 E CB -0.333 29.363 29.700 -0.007 0.000 0.750 37 E HN 0.378 nan 8.360 nan 0.000 0.458 38 A N 0.557 123.372 122.820 -0.008 0.000 1.929 38 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 38 A C 2.134 179.715 177.584 -0.005 0.000 1.176 38 A CA 0.697 52.725 52.037 -0.013 0.000 0.628 38 A CB -0.510 18.483 19.000 -0.012 0.000 0.816 38 A HN 0.260 nan 8.150 nan 0.000 0.444 39 L N -0.553 120.672 121.223 0.003 0.000 2.027 39 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 39 L C 2.855 179.727 176.870 0.003 0.000 1.074 39 L CA 1.815 56.659 54.840 0.007 0.000 0.745 39 L CB -0.293 41.772 42.059 0.011 0.000 0.898 39 L HN 0.502 nan 8.230 nan 0.000 0.433 40 S N -0.490 115.210 115.700 0.001 0.000 2.370 40 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 40 S C 2.060 176.657 174.600 -0.004 0.000 1.033 40 S CA 1.403 59.602 58.200 -0.001 0.000 1.011 40 S CB -0.177 63.022 63.200 -0.002 0.000 0.852 40 S HN 0.561 nan 8.310 nan 0.000 0.457 41 A N 1.364 124.179 122.820 -0.007 0.000 1.898 41 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 41 A C 2.301 179.880 177.584 -0.009 0.000 1.181 41 A CA 1.367 53.397 52.037 -0.011 0.000 0.620 41 A CB -0.878 18.111 19.000 -0.019 0.000 0.819 41 A HN 0.586 nan 8.150 nan 0.000 0.442 42 L N -0.328 120.892 121.223 -0.006 0.000 2.046 42 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 42 L C 2.448 179.318 176.870 0.000 0.000 1.077 42 L CA 1.883 56.722 54.840 -0.002 0.000 0.747 42 L CB -0.416 41.645 42.059 0.003 0.000 0.896 42 L HN 0.525 nan 8.230 nan 0.000 0.432 43 E N -0.439 119.762 120.200 0.001 0.000 2.333 43 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 43 E C 1.323 177.924 176.600 0.001 0.000 1.007 43 E CA 0.706 57.108 56.400 0.002 0.000 0.845 43 E CB 0.094 29.796 29.700 0.003 0.000 0.766 43 E HN 0.451 nan 8.360 nan 0.000 0.507 44 K N -0.581 119.818 120.400 -0.002 0.000 2.397 44 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 44 K C 0.662 177.260 176.600 -0.003 0.000 1.022 44 K CA 0.392 56.677 56.287 -0.002 0.000 1.141 44 K CB 1.190 33.688 32.500 -0.004 0.000 0.857 44 K HN 0.199 nan 8.250 nan 0.000 0.514 45 G N 0.584 109.382 108.800 -0.003 0.000 2.176 45 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 45 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 45 G C 0.408 175.304 174.900 -0.006 0.000 0.986 45 G CA -0.162 44.936 45.100 -0.003 0.000 0.643 45 G HN 0.687 nan 8.290 nan 0.000 0.522 46 G N -2.136 106.659 108.800 -0.008 0.000 2.396 46 G HA2 0.259 4.218 3.960 -0.000 0.000 0.254 46 G HA3 0.259 4.218 3.960 -0.000 0.000 0.254 46 G C 0.754 175.643 174.900 -0.017 0.000 1.248 46 G CA 1.274 46.365 45.100 -0.013 0.000 1.033 46 G HN 1.779 nan 8.290 nan 0.000 0.502 47 V N -2.465 117.436 119.914 -0.022 0.000 3.483 47 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 47 V C 1.631 177.714 176.094 -0.019 0.000 1.389 47 V CA 1.501 63.786 62.300 -0.024 0.000 1.101 47 V CB -0.096 31.706 31.823 -0.035 0.000 0.971 47 V HN 2.998 nan 8.190 nan 0.000 0.434 48 G N 0.897 109.689 108.800 -0.015 0.000 2.192 48 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.193 48 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.193 48 G C 0.621 175.515 174.900 -0.010 0.000 0.999 48 G CA 0.233 45.326 45.100 -0.011 0.000 0.659 48 G HN 0.485 nan 8.290 nan 0.000 0.503 49 K N 0.325 120.718 120.400 -0.012 0.000 2.367 49 K HA 0.492 4.812 4.320 -0.000 0.000 0.194 49 K C 1.216 177.812 176.600 -0.007 0.000 1.027 49 K CA 0.716 56.997 56.287 -0.010 0.000 1.075 49 K CB 0.728 33.221 32.500 -0.012 0.000 0.845 49 K HN 1.299 nan 8.250 nan 0.000 0.529 50 G N 1.286 110.082 108.800 -0.007 0.000 2.371 50 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.663 50 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.663 50 G C -1.793 173.105 174.900 -0.004 0.000 1.311 50 G CA -0.954 44.144 45.100 -0.004 0.000 0.985 50 G HN 0.103 nan 8.290 nan 0.000 0.566 51 D N 0.851 121.250 120.400 -0.002 0.000 2.389 51 D HA 0.274 4.914 4.640 -0.000 0.000 0.263 51 D C -0.741 175.559 176.300 -0.000 0.000 1.255 51 D CA -1.107 52.893 54.000 -0.001 0.000 0.914 51 D CB 1.343 42.143 40.800 0.001 0.000 1.116 51 D HN -0.007 nan 8.370 nan 0.000 0.502 52 P HA -0.137 nan 4.420 nan 0.000 0.215 52 P C 1.671 178.974 177.300 0.006 0.000 1.157 52 P CA 0.987 64.088 63.100 0.001 0.000 0.874 52 P CB 0.233 31.933 31.700 -0.001 0.000 0.790 53 L N -1.541 119.686 121.223 0.006 0.000 2.056 53 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 53 L C 2.362 179.235 176.870 0.004 0.000 1.078 53 L CA 1.226 56.069 54.840 0.006 0.000 0.749 53 L CB -1.222 40.840 42.059 0.006 0.000 0.901 53 L HN -0.124 nan 8.230 nan 0.000 0.433 54 V N -0.382 119.535 119.914 0.004 0.000 2.307 54 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 54 V C 2.463 178.560 176.094 0.004 0.000 1.045 54 V CA 1.441 63.743 62.300 0.003 0.000 1.024 54 V CB -0.190 31.634 31.823 0.003 0.000 0.651 54 V HN 0.194 nan 8.190 nan 0.000 0.449 55 V N 0.280 120.196 119.914 0.005 0.000 2.427 55 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 55 V C 2.658 178.756 176.094 0.008 0.000 1.051 55 V CA 1.805 64.109 62.300 0.006 0.000 1.048 55 V CB -1.045 30.782 31.823 0.006 0.000 0.666 55 V HN 0.546 nan 8.190 nan 0.000 0.456 56 A N -0.779 122.047 122.820 0.009 0.000 1.930 56 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 56 A C 2.259 179.846 177.584 0.005 0.000 1.175 56 A CA 1.714 53.758 52.037 0.011 0.000 0.627 56 A CB -0.482 18.526 19.000 0.014 0.000 0.815 56 A HN 0.491 nan 8.150 nan 0.000 0.443 57 Q N -0.135 119.666 119.800 0.002 0.000 2.084 57 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 57 Q C 2.049 178.050 176.000 0.001 0.000 0.978 57 Q CA 1.517 57.320 55.803 -0.001 0.000 0.844 57 Q CB -0.247 28.490 28.738 -0.002 0.000 0.898 57 Q HN 0.686 nan 8.270 nan 0.000 0.426 58 L N 0.176 121.400 121.223 0.003 0.000 2.093 58 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 58 L C 2.525 179.397 176.870 0.004 0.000 1.085 58 L CA 0.922 55.764 54.840 0.004 0.000 0.755 58 L CB -0.494 41.568 42.059 0.004 0.000 0.904 58 L HN 0.190 nan 8.230 nan 0.000 0.435 59 A N 0.065 122.888 122.820 0.006 0.000 1.972 59 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 59 A C 2.355 179.942 177.584 0.004 0.000 1.169 59 A CA 1.679 53.720 52.037 0.007 0.000 0.635 59 A CB -1.130 17.876 19.000 0.011 0.000 0.810 59 A HN 0.454 nan 8.150 nan 0.000 0.446 60 G N 0.029 108.830 108.800 0.002 0.000 2.418 60 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 60 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 60 G C 1.520 176.419 174.900 -0.000 0.000 1.158 60 G CA 1.098 46.197 45.100 -0.001 0.000 0.771 60 G HN 0.483 nan 8.290 nan 0.000 0.545 61 I N 0.336 120.907 120.570 0.002 0.000 2.252 61 I HA -0.116 4.053 4.170 -0.000 0.000 0.245 61 I C 2.698 178.817 176.117 0.004 0.000 1.102 61 I CA 0.648 61.950 61.300 0.004 0.000 1.385 61 I CB -0.216 37.787 38.000 0.005 0.000 1.064 61 I HN 0.124 nan 8.210 nan 0.000 0.414 62 L N 0.549 121.774 121.223 0.004 0.000 2.046 62 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 62 L C 2.855 179.727 176.870 0.003 0.000 1.077 62 L CA 1.364 56.206 54.840 0.004 0.000 0.747 62 L CB -0.759 41.302 42.059 0.005 0.000 0.896 62 L HN 0.241 nan 8.230 nan 0.000 0.432 63 A N 0.068 122.889 122.820 0.002 0.000 1.902 63 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 63 A C 2.573 180.157 177.584 -0.001 0.000 1.181 63 A CA 1.707 53.744 52.037 0.000 0.000 0.623 63 A CB -0.751 18.249 19.000 -0.001 0.000 0.818 63 A HN 0.396 nan 8.150 nan 0.000 0.443 64 A N -0.056 122.764 122.820 0.000 0.000 1.892 64 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 64 A C 2.114 179.700 177.584 0.002 0.000 1.188 64 A CA 1.982 54.020 52.037 0.000 0.000 0.631 64 A CB -0.494 18.507 19.000 0.003 0.000 0.822 64 A HN 0.546 nan 8.150 nan 0.000 0.447 65 K N -0.538 119.864 120.400 0.004 0.000 2.211 65 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 65 K C 1.412 178.014 176.600 0.003 0.000 1.050 65 K CA 1.326 57.616 56.287 0.005 0.000 0.945 65 K CB -0.089 32.415 32.500 0.006 0.000 0.732 65 K HN 0.417 nan 8.250 nan 0.000 0.451 66 K N 0.141 120.542 120.400 0.001 0.000 2.417 66 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 66 K C 1.436 178.034 176.600 -0.003 0.000 1.023 66 K CA 0.211 56.497 56.287 -0.001 0.000 1.122 66 K CB 0.432 32.932 32.500 -0.001 0.000 0.850 66 K HN 0.028 nan 8.250 nan 0.000 0.521 67 T N 1.445 115.998 114.554 -0.003 0.000 2.635 67 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 67 T C 2.041 176.736 174.700 -0.007 0.000 1.040 67 T CA 1.784 63.881 62.100 -0.005 0.000 1.156 67 T CB -0.223 68.643 68.868 -0.004 0.000 0.863 67 T HN 0.366 nan 8.240 nan 0.000 0.430 68 A N 1.099 123.917 122.820 -0.004 0.000 2.024 68 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 68 A C 2.039 179.613 177.584 -0.016 0.000 1.164 68 A CA 2.018 54.050 52.037 -0.009 0.000 0.643 68 A CB -0.672 18.328 19.000 -0.000 0.000 0.806 68 A HN 0.530 nan 8.150 nan 0.000 0.451 69 D N -1.016 119.377 120.400 -0.012 0.000 2.289 69 D HA 0.042 4.682 4.640 -0.000 0.000 0.207 69 D C 1.692 177.983 176.300 -0.015 0.000 0.966 69 D CA 0.634 54.626 54.000 -0.013 0.000 0.868 69 D CB -0.009 40.786 40.800 -0.008 0.000 0.943 69 D HN 0.446 nan 8.370 nan 0.000 0.514 70 L N -0.209 121.006 121.223 -0.015 0.000 2.316 70 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 70 L C 0.262 177.120 176.870 -0.020 0.000 1.070 70 L CA 0.125 54.956 54.840 -0.016 0.000 0.820 70 L CB 0.328 42.379 42.059 -0.013 0.000 0.992 70 L HN 0.004 nan 8.230 nan 0.000 0.466 71 I N 0.855 121.411 120.570 -0.022 0.000 2.291 71 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 71 I C -1.423 174.671 176.117 -0.037 0.000 1.050 71 I CA -2.408 58.875 61.300 -0.028 0.000 1.245 71 I CB 0.438 38.423 38.000 -0.025 0.000 1.405 71 I HN -0.197 nan 8.210 nan 0.000 0.478 72 P HA -0.194 nan 4.420 nan 0.000 0.218 72 P C 1.382 178.640 177.300 -0.070 0.000 1.165 72 P CA 1.723 64.795 63.100 -0.047 0.000 0.922 72 P CB 0.252 31.928 31.700 -0.040 0.000 0.794 73 L N -2.382 118.794 121.223 -0.078 0.000 2.629 73 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 73 L C 1.055 177.820 176.870 -0.174 0.000 1.151 73 L CA -0.553 54.212 54.840 -0.123 0.000 0.924 73 L CB -0.584 41.418 42.059 -0.095 0.000 1.137 73 L HN 0.074 nan 8.230 nan 0.000 0.457 74 C N 0.665 119.898 119.300 -0.111 0.000 2.644 74 C HA 0.202 4.662 4.460 -0.000 0.000 0.417 74 C C 0.724 175.651 174.990 -0.106 0.000 1.304 74 C CA -0.341 58.640 59.018 -0.062 0.000 2.035 74 C CB -0.268 27.461 27.740 -0.018 0.000 2.673 74 C HN 0.378 nan 8.230 nan 0.000 0.602 75 H N 5.025 124.081 119.070 -0.023 0.000 2.580 75 H HA 0.376 4.932 4.556 -0.000 0.000 0.322 75 H C -1.911 173.407 175.328 -0.017 0.000 1.082 75 H CA -0.933 55.104 56.048 -0.019 0.000 1.383 75 H CB 0.443 30.193 29.762 -0.020 0.000 1.450 75 H HN 0.592 nan 8.280 nan 0.000 0.505 76 P HA 0.121 nan 4.420 nan 0.000 0.282 76 P C -0.910 176.423 177.300 0.055 0.000 1.262 76 P CA -0.240 62.890 63.100 0.050 0.000 0.773 76 P CB 0.814 32.531 31.700 0.028 0.000 0.879 77 L N 2.315 123.560 121.223 0.038 0.000 2.424 77 L HA 0.757 5.097 4.340 -0.000 0.000 0.258 77 L C -2.706 174.175 176.870 0.018 0.000 0.995 77 L CA -2.639 52.216 54.840 0.025 0.000 0.821 77 L CB 2.196 44.265 42.059 0.016 0.000 1.383 77 L HN 0.107 nan 8.230 nan 0.000 0.410 78 P HA 0.333 nan 4.420 nan 0.000 0.279 78 P C -0.765 176.547 177.300 0.020 0.000 1.318 78 P CA -0.170 62.940 63.100 0.018 0.000 0.819 78 P CB 1.026 32.737 31.700 0.018 0.000 0.927 79 L N 3.292 124.526 121.223 0.020 0.000 2.380 79 L HA 0.173 4.513 4.340 -0.000 0.000 0.273 79 L C 1.865 178.755 176.870 0.032 0.000 1.138 79 L CA -0.098 54.756 54.840 0.023 0.000 0.832 79 L CB 0.630 42.700 42.059 0.018 0.000 1.124 79 L HN 0.427 nan 8.230 nan 0.000 0.454 80 T N -1.982 112.600 114.554 0.046 0.000 3.014 80 T HA 0.300 4.649 4.350 -0.000 0.000 0.250 80 T C 0.607 175.340 174.700 0.055 0.000 1.060 80 T CA 0.222 62.354 62.100 0.054 0.000 1.040 80 T CB 0.509 69.424 68.868 0.078 0.000 0.971 80 T HN 0.705 nan 8.240 nan 0.000 0.497 81 G N 0.127 108.961 108.800 0.056 0.000 2.755 81 G HA2 0.548 4.508 3.960 -0.000 0.000 0.297 81 G HA3 0.548 4.508 3.960 -0.000 0.000 0.297 81 G C -2.047 172.878 174.900 0.042 0.000 1.441 81 G CA -0.571 44.561 45.100 0.053 0.000 0.964 81 G HN 0.260 nan 8.290 nan 0.000 0.540 82 V N 1.679 121.613 119.914 0.032 0.000 2.711 82 V HA 0.586 4.705 4.120 -0.000 0.000 0.304 82 V C -1.142 174.964 176.094 0.020 0.000 1.097 82 V CA -0.892 61.422 62.300 0.024 0.000 0.906 82 V CB 1.920 33.753 31.823 0.017 0.000 1.015 82 V HN 0.750 nan 8.190 nan 0.000 0.427 83 E N 3.148 123.360 120.200 0.019 0.000 2.248 83 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 83 E C -1.525 175.079 176.600 0.007 0.000 0.877 83 E CA -0.516 55.892 56.400 0.014 0.000 0.759 83 E CB 3.045 32.756 29.700 0.018 0.000 1.182 83 E HN 0.397 nan 8.360 nan 0.000 0.418 84 V N 2.463 122.378 119.914 0.001 0.000 2.686 84 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 84 V C -0.422 175.666 176.094 -0.010 0.000 1.065 84 V CA -0.842 61.454 62.300 -0.007 0.000 0.894 84 V CB 2.513 34.332 31.823 -0.007 0.000 1.004 84 V HN 0.530 nan 8.190 nan 0.000 0.424 85 R N 2.949 123.437 120.500 -0.020 0.000 2.561 85 R HA 0.828 5.167 4.340 -0.000 0.000 0.297 85 R C -2.011 174.270 176.300 -0.032 0.000 0.969 85 R CA -0.396 55.692 56.100 -0.020 0.000 0.879 85 R CB 2.128 32.417 30.300 -0.018 0.000 1.178 85 R HN 0.517 nan 8.270 nan 0.000 0.445 86 V N 5.073 124.973 119.914 -0.022 0.000 2.409 86 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 86 V C -0.788 175.299 176.094 -0.011 0.000 1.017 86 V CA -0.663 61.623 62.300 -0.024 0.000 0.841 86 V CB 1.288 33.102 31.823 -0.014 0.000 1.003 86 V HN 0.894 nan 8.190 nan 0.000 0.426 87 E N 4.981 125.174 120.200 -0.011 0.000 2.238 87 E HA 0.665 5.015 4.350 -0.000 0.000 0.267 87 E C -1.120 175.495 176.600 0.025 0.000 0.887 87 E CA -0.921 55.483 56.400 0.008 0.000 0.769 87 E CB 3.009 32.715 29.700 0.010 0.000 1.187 87 E HN 0.482 nan 8.360 nan 0.000 0.416 88 L N 3.826 125.066 121.223 0.028 0.000 2.290 88 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 88 L C -0.917 175.981 176.870 0.046 0.000 1.078 88 L CA -0.764 54.099 54.840 0.039 0.000 0.815 88 L CB 0.502 42.578 42.059 0.028 0.000 1.162 88 L HN 0.639 nan 8.230 nan 0.000 0.435 89 L N 6.447 127.708 121.223 0.064 0.000 2.417 89 L HA 0.252 4.592 4.340 -0.000 0.000 0.258 89 L C 1.182 178.080 176.870 0.047 0.000 1.088 89 L CA -0.435 54.443 54.840 0.063 0.000 0.975 89 L CB 0.777 42.892 42.059 0.093 0.000 1.341 89 L HN 0.728 nan 8.230 nan 0.000 0.431 90 K N 1.756 122.176 120.400 0.034 0.000 2.000 90 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 90 K C 2.103 178.716 176.600 0.022 0.000 1.053 90 K CA 2.111 58.413 56.287 0.026 0.000 0.946 90 K CB -0.083 32.429 32.500 0.019 0.000 0.723 90 K HN 0.701 nan 8.250 nan 0.000 0.446 91 A N 1.439 124.270 122.820 0.019 0.000 1.940 91 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 91 A C 1.784 179.375 177.584 0.012 0.000 1.176 91 A CA 1.763 53.807 52.037 0.013 0.000 0.631 91 A CB -0.421 18.585 19.000 0.011 0.000 0.814 91 A HN 0.397 nan 8.150 nan 0.000 0.446 92 E N -0.619 119.591 120.200 0.016 0.000 2.427 92 E HA -0.005 4.344 4.350 -0.000 0.000 0.196 92 E C -0.350 176.260 176.600 0.016 0.000 1.028 92 E CA 0.212 56.618 56.400 0.010 0.000 0.864 92 E CB -0.077 29.630 29.700 0.012 0.000 0.813 92 E HN 0.521 nan 8.360 nan 0.000 0.514 93 K N 0.516 120.932 120.400 0.026 0.000 3.244 93 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 93 K C -0.316 176.312 176.600 0.047 0.000 1.016 93 K CA 0.357 56.662 56.287 0.031 0.000 0.754 93 K CB -1.177 31.337 32.500 0.022 0.000 1.326 93 K HN 0.079 nan 8.250 nan 0.000 0.465 94 R N 0.162 120.703 120.500 0.068 0.000 2.651 94 R HA 0.442 4.782 4.340 -0.000 0.000 0.278 94 R C -1.181 175.204 176.300 0.141 0.000 1.010 94 R CA -0.762 55.407 56.100 0.116 0.000 0.896 94 R CB 2.087 32.461 30.300 0.123 0.000 1.211 94 R HN 0.012 nan 8.270 nan 0.000 0.456 95 V N 4.123 124.128 119.914 0.152 0.000 2.370 95 V HA 0.452 4.571 4.120 -0.000 0.000 0.283 95 V C -0.062 176.093 176.094 0.101 0.000 1.023 95 V CA -0.589 61.773 62.300 0.104 0.000 0.857 95 V CB 1.432 33.294 31.823 0.065 0.000 0.985 95 V HN 0.630 nan 8.190 nan 0.000 0.443 96 R N 4.987 125.504 120.500 0.027 0.000 2.346 96 R HA 0.730 5.070 4.340 -0.000 0.000 0.311 96 R C -1.312 174.855 176.300 -0.221 0.000 0.983 96 R CA -0.529 55.439 56.100 -0.220 0.000 0.880 96 R CB 1.122 31.345 30.300 -0.127 0.000 1.100 96 R HN 0.685 nan 8.270 nan 0.000 0.453 97 I N 2.725 123.096 120.570 -0.330 0.000 2.465 97 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 97 I C -0.487 175.511 176.117 -0.199 0.000 1.014 97 I CA -0.536 60.649 61.300 -0.192 0.000 1.093 97 I CB 2.079 39.999 38.000 -0.134 0.000 1.267 97 I HN 0.633 nan 8.210 nan 0.000 0.431 98 E N 4.788 124.918 120.200 -0.117 0.000 2.266 98 E HA 0.852 5.202 4.350 -0.000 0.000 0.268 98 E C -1.700 174.875 176.600 -0.041 0.000 0.879 98 E CA -0.899 55.453 56.400 -0.081 0.000 0.762 98 E CB 2.373 32.036 29.700 -0.061 0.000 1.199 98 E HN 0.706 nan 8.360 nan 0.000 0.422 99 A N 2.500 125.307 122.820 -0.022 0.000 2.488 99 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 99 A C -1.110 176.482 177.584 0.013 0.000 1.044 99 A CA -0.580 51.454 52.037 -0.005 0.000 0.693 99 A CB 2.125 21.119 19.000 -0.009 0.000 1.272 99 A HN 0.452 nan 8.150 nan 0.000 0.402 100 T N 1.754 116.320 114.554 0.021 0.000 2.812 100 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 100 T C -0.628 174.091 174.700 0.033 0.000 0.990 100 T CA -0.315 61.807 62.100 0.037 0.000 0.960 100 T CB 1.272 70.168 68.868 0.047 0.000 0.948 100 T HN 0.590 nan 8.240 nan 0.000 0.438 101 V N 3.985 123.915 119.914 0.027 0.000 2.628 101 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 101 V C -0.232 175.870 176.094 0.013 0.000 1.045 101 V CA -0.921 61.390 62.300 0.019 0.000 0.905 101 V CB 2.065 33.890 31.823 0.003 0.000 0.997 101 V HN 0.739 nan 8.190 nan 0.000 0.436 102 K N 1.357 121.776 120.400 0.032 0.000 2.435 102 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 102 K C -0.826 175.801 176.600 0.045 0.000 0.954 102 K CA -0.648 55.664 56.287 0.042 0.000 0.820 102 K CB 2.463 35.071 32.500 0.180 0.000 1.292 102 K HN 0.765 nan 8.250 nan 0.000 0.436 103 T N 0.184 114.756 114.554 0.031 0.000 2.700 103 T HA 0.301 4.651 4.350 -0.000 0.000 0.307 103 T C -1.948 172.800 174.700 0.080 0.000 1.580 103 T CA -0.788 61.341 62.100 0.049 0.000 0.992 103 T CB 1.238 70.107 68.868 0.001 0.000 1.577 103 T HN 0.451 nan 8.240 nan 0.000 0.496 104 K N 1.457 121.901 120.400 0.074 0.000 2.575 104 K HA 0.735 5.054 4.320 -0.000 0.000 0.236 104 K C -0.877 175.741 176.600 0.030 0.000 0.976 104 K CA -0.604 55.731 56.287 0.082 0.000 0.985 104 K CB 1.329 33.887 32.500 0.097 0.000 1.198 104 K HN 0.732 nan 8.250 nan 0.000 0.464 105 A N 1.949 124.769 122.820 0.000 0.000 2.529 105 A HA 0.405 4.725 4.320 -0.000 0.000 0.296 105 A C -0.434 177.122 177.584 -0.048 0.000 1.205 105 A CA -0.626 51.396 52.037 -0.024 0.000 0.671 105 A CB 0.801 19.779 19.000 -0.035 0.000 1.301 105 A HN 0.506 nan 8.150 nan 0.000 0.450 106 E N -0.125 120.031 120.200 -0.074 0.000 2.478 106 E HA 0.233 4.583 4.350 -0.000 0.000 0.194 106 E C -0.245 176.269 176.600 -0.145 0.000 1.045 106 E CA 0.984 57.325 56.400 -0.098 0.000 0.868 106 E CB 0.477 30.115 29.700 -0.103 0.000 0.885 106 E HN 0.513 nan 8.360 nan 0.000 0.505 107 T N -0.578 113.880 114.554 -0.160 0.000 2.900 107 T HA 0.565 4.915 4.350 -0.000 0.000 0.303 107 T C 0.237 174.863 174.700 -0.122 0.000 1.142 107 T CA -0.628 61.367 62.100 -0.176 0.000 1.007 107 T CB 1.818 70.507 68.868 -0.299 0.000 1.156 107 T HN 0.126 nan 8.240 nan 0.000 0.490 108 G N 0.067 108.801 108.800 -0.111 0.000 2.667 108 G HA2 0.426 4.386 3.960 -0.000 0.000 0.250 108 G HA3 0.426 4.386 3.960 -0.000 0.000 0.250 108 G C 0.691 175.541 174.900 -0.083 0.000 1.212 108 G CA -0.333 44.703 45.100 -0.107 0.000 0.874 108 G HN 0.933 nan 8.290 nan 0.000 0.561 109 V N -1.885 117.978 119.914 -0.086 0.000 3.043 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.357 109 V C 1.162 177.223 176.094 -0.055 0.000 1.372 109 V CA -0.093 62.172 62.300 -0.059 0.000 1.214 109 V CB -0.068 31.724 31.823 -0.053 0.000 1.224 109 V HN 0.583 nan 8.190 nan 0.000 0.507 110 E N 0.624 120.781 120.200 -0.072 0.000 2.077 110 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 110 E C 1.999 178.566 176.600 -0.054 0.000 0.989 110 E CA 1.731 58.085 56.400 -0.075 0.000 0.800 110 E CB -0.255 29.372 29.700 -0.122 0.000 0.746 110 E HN 0.424 nan 8.360 nan 0.000 0.452 111 M N 0.348 119.920 119.600 -0.047 0.000 2.159 111 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 111 M C 1.847 178.134 176.300 -0.023 0.000 1.063 111 M CA 1.428 56.708 55.300 -0.033 0.000 1.110 111 M CB -0.742 31.844 32.600 -0.024 0.000 1.374 111 M HN 0.003 nan 8.290 nan 0.000 0.411 112 E N 0.554 120.743 120.200 -0.019 0.000 2.077 112 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 112 E C 2.138 178.732 176.600 -0.010 0.000 0.989 112 E CA 1.684 58.077 56.400 -0.012 0.000 0.800 112 E CB -0.412 29.282 29.700 -0.009 0.000 0.746 112 E HN 0.502 nan 8.360 nan 0.000 0.452 113 A N 0.411 123.224 122.820 -0.012 0.000 1.898 113 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 113 A C 2.083 179.662 177.584 -0.008 0.000 1.181 113 A CA 1.365 53.399 52.037 -0.005 0.000 0.620 113 A CB -0.313 18.689 19.000 0.003 0.000 0.819 113 A HN 0.122 nan 8.150 nan 0.000 0.442 114 M N -0.387 119.205 119.600 -0.014 0.000 2.132 114 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 114 M C 2.192 178.484 176.300 -0.014 0.000 1.065 114 M CA 1.995 57.286 55.300 -0.014 0.000 1.122 114 M CB -1.859 30.728 32.600 -0.022 0.000 1.365 114 M HN 0.425 nan 8.290 nan 0.000 0.411 115 T N 1.164 115.709 114.554 -0.014 0.000 2.788 115 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 115 T C 1.911 176.605 174.700 -0.010 0.000 1.044 115 T CA 1.488 63.580 62.100 -0.012 0.000 1.139 115 T CB -0.287 68.574 68.868 -0.012 0.000 0.867 115 T HN 0.477 nan 8.240 nan 0.000 0.454 116 A N 0.561 123.375 122.820 -0.009 0.000 1.902 116 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 116 A C 2.683 180.259 177.584 -0.013 0.000 1.181 116 A CA 1.470 53.502 52.037 -0.009 0.000 0.623 116 A CB -1.255 17.741 19.000 -0.007 0.000 0.818 116 A HN 0.627 nan 8.150 nan 0.000 0.443 117 C N -1.167 118.122 119.300 -0.019 0.000 2.446 117 C HA 0.136 4.596 4.460 -0.000 0.000 0.277 117 C C 3.322 178.299 174.990 -0.022 0.000 1.275 117 C CA 0.632 59.632 59.018 -0.030 0.000 1.727 117 C CB -1.266 26.450 27.740 -0.041 0.000 2.010 117 C HN 0.702 nan 8.230 nan 0.000 0.486 118 A N 0.264 123.075 122.820 -0.014 0.000 1.902 118 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 118 A C 2.256 179.837 177.584 -0.005 0.000 1.181 118 A CA 2.069 54.101 52.037 -0.009 0.000 0.623 118 A CB -0.687 18.307 19.000 -0.011 0.000 0.818 118 A HN 0.366 nan 8.150 nan 0.000 0.443 119 V N -0.297 119.615 119.914 -0.004 0.000 2.548 119 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 119 V C 2.985 179.085 176.094 0.010 0.000 1.055 119 V CA 1.619 63.921 62.300 0.003 0.000 1.065 119 V CB -1.010 30.814 31.823 0.002 0.000 0.681 119 V HN 0.603 nan 8.190 nan 0.000 0.462 120 A N 0.139 122.961 122.820 0.004 0.000 1.933 120 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 120 A C 2.416 180.011 177.584 0.018 0.000 1.175 120 A CA 1.936 53.976 52.037 0.006 0.000 0.628 120 A CB -0.649 18.346 19.000 -0.008 0.000 0.814 120 A HN 0.540 nan 8.150 nan 0.000 0.444 121 A N -0.247 122.582 122.820 0.015 0.000 1.898 121 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 121 A C 2.145 179.770 177.584 0.069 0.000 1.181 121 A CA 1.409 53.468 52.037 0.036 0.000 0.620 121 A CB -0.589 18.426 19.000 0.024 0.000 0.819 121 A HN 0.459 nan 8.150 nan 0.000 0.442 122 L N -0.660 120.592 121.223 0.049 0.000 2.083 122 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 122 L C 2.729 179.672 176.870 0.122 0.000 1.083 122 L CA 1.736 56.617 54.840 0.068 0.000 0.752 122 L CB -0.737 41.336 42.059 0.024 0.000 0.899 122 L HN 0.343 nan 8.230 nan 0.000 0.433 123 T N -0.917 113.684 114.554 0.078 0.000 2.821 123 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 123 T C 2.004 176.747 174.700 0.072 0.000 1.046 123 T CA 1.045 63.185 62.100 0.067 0.000 1.139 123 T CB -0.101 68.790 68.868 0.038 0.000 0.871 123 T HN 0.051 nan 8.240 nan 0.000 0.454 124 V N 0.616 120.575 119.914 0.076 0.000 2.343 124 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 124 V C 1.995 178.137 176.094 0.079 0.000 1.051 124 V CA 1.597 63.935 62.300 0.064 0.000 1.036 124 V CB -0.686 31.177 31.823 0.066 0.000 0.654 124 V HN 0.519 nan 8.190 nan 0.000 0.451 125 Y N 1.410 121.716 120.300 0.011 0.000 2.145 125 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 125 Y C 2.361 178.267 175.900 0.009 0.000 1.145 125 Y CA 2.252 60.359 58.100 0.012 0.000 1.148 125 Y CB -0.385 38.082 38.460 0.012 0.000 0.981 125 Y HN 0.426 nan 8.280 nan 0.000 0.507 126 D N -0.649 119.816 120.400 0.108 0.000 2.144 126 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 126 D C 1.810 178.078 176.300 -0.053 0.000 0.984 126 D CA 1.597 55.613 54.000 0.026 0.000 0.834 126 D CB -0.075 40.772 40.800 0.078 0.000 0.955 126 D HN 0.251 nan 8.370 nan 0.000 0.465 127 M N -0.418 119.162 119.600 -0.033 0.000 2.619 127 M HA 0.094 4.573 4.480 -0.000 0.000 0.251 127 M C 1.106 177.366 176.300 -0.066 0.000 1.106 127 M CA 0.737 56.014 55.300 -0.037 0.000 1.086 127 M CB -0.025 32.568 32.600 -0.012 0.000 1.465 127 M HN 0.209 nan 8.290 nan 0.000 0.506 128 L N -0.833 120.318 121.223 -0.120 0.000 3.174 128 L HA 0.072 4.412 4.340 -0.000 0.000 0.283 128 L C 1.872 178.613 176.870 -0.215 0.000 1.187 128 L CA -0.062 54.699 54.840 -0.131 0.000 1.018 128 L CB 0.070 42.074 42.059 -0.091 0.000 1.433 128 L HN 0.217 nan 8.230 nan 0.000 0.593 129 K N 1.202 121.380 120.400 -0.370 0.000 2.360 129 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 129 K C 1.746 178.214 176.600 -0.220 0.000 1.046 129 K CA 1.321 57.327 56.287 -0.468 0.000 0.940 129 K CB -0.168 31.885 32.500 -0.745 0.000 0.748 129 K HN 0.193 nan 8.250 nan 0.000 0.465 130 A N 1.345 124.077 122.820 -0.146 0.000 2.015 130 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 130 A C 2.353 179.896 177.584 -0.068 0.000 1.163 130 A CA 1.389 53.376 52.037 -0.084 0.000 0.646 130 A CB -0.475 18.489 19.000 -0.061 0.000 0.806 130 A HN 0.512 nan 8.150 nan 0.000 0.448 131 A N -1.579 121.194 122.820 -0.077 0.000 1.943 131 A HA 0.415 4.735 4.320 -0.000 0.000 0.213 131 A C 0.927 178.481 177.584 -0.049 0.000 1.181 131 A CA 1.099 53.104 52.037 -0.053 0.000 0.653 131 A CB 0.076 19.048 19.000 -0.047 0.000 0.833 131 A HN 0.380 nan 8.150 nan 0.000 0.451 132 S N -0.652 115.004 115.700 -0.074 0.000 2.649 132 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 132 S C -0.136 174.421 174.600 -0.070 0.000 1.176 132 S CA -0.739 57.432 58.200 -0.048 0.000 0.988 132 S CB 1.692 64.878 63.200 -0.023 0.000 1.071 132 S HN 0.245 nan 8.310 nan 0.000 0.478 133 K N 1.501 121.892 120.400 -0.014 0.000 2.365 133 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 133 K C 1.607 178.306 176.600 0.165 0.000 1.042 133 K CA 0.505 56.822 56.287 0.050 0.000 0.987 133 K CB -0.224 32.317 32.500 0.068 0.000 0.779 133 K HN 0.746 nan 8.250 nan 0.000 0.484 134 G N 1.196 110.060 108.800 0.106 0.000 3.181 134 G HA2 0.074 4.034 3.960 -0.000 0.000 0.219 134 G HA3 0.074 4.034 3.960 -0.000 0.000 0.219 134 G C 0.490 175.477 174.900 0.144 0.000 1.182 134 G CA -0.312 44.858 45.100 0.116 0.000 0.791 134 G HN 0.079 nan 8.290 nan 0.000 0.537 135 L N 0.860 122.209 121.223 0.210 0.000 2.485 135 L HA 0.214 4.554 4.340 -0.000 0.000 0.275 135 L C -0.105 176.901 176.870 0.226 0.000 1.207 135 L CA -0.099 54.871 54.840 0.217 0.000 0.855 135 L CB 1.087 43.292 42.059 0.243 0.000 1.114 135 L HN -0.169 nan 8.230 nan 0.000 0.485 136 V N 4.369 124.366 119.914 0.138 0.000 2.604 136 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 136 V C 0.153 176.295 176.094 0.080 0.000 1.043 136 V CA -0.469 61.879 62.300 0.081 0.000 0.888 136 V CB 2.148 34.003 31.823 0.053 0.000 0.995 136 V HN 0.488 nan 8.190 nan 0.000 0.429 137 I N 4.144 124.740 120.570 0.043 0.000 2.256 137 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 137 I C 1.751 177.906 176.117 0.064 0.000 1.127 137 I CA 0.056 61.391 61.300 0.058 0.000 1.247 137 I CB 1.033 39.042 38.000 0.016 0.000 1.460 137 I HN 0.903 nan 8.210 nan 0.000 0.511 138 S N 5.016 120.773 115.700 0.096 0.000 2.365 138 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 138 S C 0.660 175.312 174.600 0.087 0.000 1.039 138 S CA 0.862 59.109 58.200 0.078 0.000 1.033 138 S CB -0.191 63.048 63.200 0.066 0.000 0.887 138 S HN 0.772 nan 8.310 nan 0.000 0.447 139 Q N -1.345 118.543 119.800 0.146 0.000 2.578 139 Q HA 0.689 5.029 4.340 -0.000 0.000 0.284 139 Q C -2.197 173.890 176.000 0.144 0.000 0.960 139 Q CA -1.123 54.760 55.803 0.134 0.000 0.809 139 Q CB 1.935 30.756 28.738 0.138 0.000 1.462 139 Q HN 0.096 nan 8.270 nan 0.000 0.392 140 V N 1.309 121.278 119.914 0.092 0.000 2.569 140 V HA 0.725 4.845 4.120 -0.000 0.000 0.301 140 V C -0.742 175.391 176.094 0.066 0.000 1.044 140 V CA -0.553 61.783 62.300 0.061 0.000 0.874 140 V CB 1.556 33.395 31.823 0.027 0.000 1.002 140 V HN 0.875 nan 8.190 nan 0.000 0.424 141 R N 3.560 124.106 120.500 0.076 0.000 2.710 141 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 141 R C -1.859 174.503 176.300 0.102 0.000 1.021 141 R CA -0.999 55.156 56.100 0.093 0.000 0.889 141 R CB 1.861 32.242 30.300 0.134 0.000 1.243 141 R HN 0.464 nan 8.270 nan 0.000 0.464 142 L N 1.773 123.070 121.223 0.123 0.000 2.371 142 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 142 L C -0.008 177.072 176.870 0.350 0.000 1.124 142 L CA -0.165 54.775 54.840 0.167 0.000 0.816 142 L CB 1.160 43.234 42.059 0.025 0.000 1.129 142 L HN 0.831 nan 8.230 nan 0.000 0.448 143 L N 3.355 124.768 121.223 0.316 0.000 2.577 143 L HA 0.296 4.636 4.340 -0.000 0.000 0.225 143 L C 0.021 177.103 176.870 0.354 0.000 1.053 143 L CA -0.162 54.847 54.840 0.282 0.000 0.866 143 L CB 0.128 42.287 42.059 0.166 0.000 1.132 143 L HN 0.619 nan 8.230 nan 0.000 0.486 144 H N 0.771 120.010 119.070 0.282 0.000 3.068 144 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 144 H C -1.821 173.648 175.328 0.235 0.000 1.284 144 H CA -0.653 55.553 56.048 0.262 0.000 1.181 144 H CB 2.468 32.296 29.762 0.110 0.000 1.898 144 H HN -0.009 nan 8.280 nan 0.000 0.540 145 K N 2.585 122.651 120.400 -0.557 0.000 2.562 145 K HA 0.817 5.137 4.320 -0.000 0.000 0.267 145 K C -2.225 174.068 176.600 -0.512 0.000 0.938 145 K CA -0.218 55.844 56.287 -0.375 0.000 0.840 145 K CB 1.874 34.287 32.500 -0.145 0.000 1.390 145 K HN 0.726 nan 8.250 nan 0.000 0.428 146 A N 0.200 122.853 122.820 -0.278 0.000 2.610 146 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 146 A C 0.473 177.959 177.584 -0.164 0.000 1.086 146 A CA -0.235 51.710 52.037 -0.153 0.000 0.677 146 A CB 0.865 19.864 19.000 -0.002 0.000 1.278 146 A HN 1.866 nan 8.150 nan 0.000 0.414 147 G N -0.973 107.775 108.800 -0.087 0.000 2.284 147 G HA2 0.172 4.132 3.960 -0.000 0.000 0.216 147 G HA3 0.172 4.132 3.960 -0.000 0.000 0.216 147 G C 1.154 176.021 174.900 -0.054 0.000 1.009 147 G CA 0.697 45.745 45.100 -0.087 0.000 0.625 147 G HN 2.121 nan 8.290 nan 0.000 0.501 148 G N -0.249 108.513 108.800 -0.064 0.000 2.508 148 G HA2 0.472 4.432 3.960 -0.000 0.000 0.278 148 G HA3 0.472 4.432 3.960 -0.000 0.000 0.278 148 G C 0.944 175.829 174.900 -0.026 0.000 1.389 148 G CA 0.744 45.814 45.100 -0.051 0.000 1.050 148 G HN 0.440 nan 8.290 nan 0.000 0.522 149 K N -0.861 119.523 120.400 -0.027 0.000 2.057 149 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 149 K C 2.449 179.046 176.600 -0.005 0.000 1.050 149 K CA 1.758 58.036 56.287 -0.014 0.000 0.935 149 K CB -0.279 32.210 32.500 -0.019 0.000 0.715 149 K HN 0.427 nan 8.250 nan 0.000 0.439 150 S N -0.424 115.270 115.700 -0.010 0.000 2.603 150 S HA 0.158 4.628 4.470 -0.000 0.000 0.220 150 S C 1.143 175.757 174.600 0.022 0.000 0.967 150 S CA 0.186 58.390 58.200 0.006 0.000 0.920 150 S CB -0.269 62.931 63.200 -0.000 0.000 0.773 150 S HN 0.630 nan 8.310 nan 0.000 0.529 151 G N 1.697 110.503 108.800 0.011 0.000 2.583 151 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.292 151 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.292 151 G C -0.286 174.628 174.900 0.023 0.000 1.203 151 G CA 0.375 45.488 45.100 0.021 0.000 0.987 151 G HN 0.700 nan 8.290 nan 0.000 0.554 152 E N -0.386 119.841 120.200 0.045 0.000 2.331 152 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 152 E C -0.735 175.926 176.600 0.102 0.000 1.036 152 E CA -0.429 55.998 56.400 0.045 0.000 0.864 152 E CB 0.670 30.418 29.700 0.080 0.000 1.035 152 E HN 0.658 nan 8.360 nan 0.000 0.408 153 W N 4.805 126.010 121.300 -0.158 0.000 3.256 153 W HA 0.446 5.106 4.660 0.000 0.000 0.324 153 W C -1.448 175.025 176.519 -0.076 0.000 1.196 153 W CA -0.653 56.630 57.345 -0.103 0.000 1.206 153 W CB 1.029 30.421 29.460 -0.113 0.000 1.385 153 W HN 0.609 nan 8.180 nan 0.000 0.522 154 R N 4.297 124.277 120.500 -0.866 0.000 2.643 154 R HA 0.602 4.941 4.340 -0.000 0.000 0.269 154 R C -0.572 175.000 176.300 -1.215 0.000 1.037 154 R CA -1.080 54.605 56.100 -0.691 0.000 0.894 154 R CB 1.707 31.893 30.300 -0.191 0.000 1.238 154 R HN 0.562 nan 8.270 nan 0.000 0.459 155 R N 0.000 120.011 120.500 -0.815 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.791 56.100 -0.515 0.000 0.921 155 R CB 0.000 30.243 30.300 -0.096 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535