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 3jqj_1_H DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRREQ 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 0.000 176.291 176.300 -0.015 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 11 P HA 0.138 nan 4.420 nan 0.000 0.262 11 P C -1.144 176.140 177.300 -0.026 0.000 1.182 11 P CA 0.094 63.180 63.100 -0.023 0.000 0.761 11 P CB 0.502 32.187 31.700 -0.025 0.000 0.795 12 R N 2.198 122.680 120.500 -0.030 0.000 2.651 12 R HA 0.491 4.831 4.340 0.000 0.000 0.278 12 R C -0.602 175.668 176.300 -0.051 0.000 1.010 12 R CA -0.886 55.194 56.100 -0.032 0.000 0.896 12 R CB 1.992 32.281 30.300 -0.017 0.000 1.211 12 R HN 0.439 nan 8.270 nan 0.000 0.456 13 M N 3.823 123.379 119.600 -0.074 0.000 2.589 13 M HA 0.162 4.642 4.480 0.000 0.000 0.340 13 M C -0.682 175.586 176.300 -0.053 0.000 1.308 13 M CA -0.576 54.632 55.300 -0.154 0.000 1.332 13 M CB 0.596 33.052 32.600 -0.240 0.000 1.219 13 M HN 0.378 nan 8.290 nan 0.000 0.467 14 V N 3.592 123.526 119.914 0.033 0.000 2.971 14 V HA -0.211 3.909 4.120 0.000 0.000 0.289 14 V C 0.473 176.692 176.094 0.208 0.000 1.298 14 V CA 0.878 63.251 62.300 0.122 0.000 1.374 14 V CB -0.718 31.202 31.823 0.161 0.000 0.823 14 V HN 0.747 nan 8.190 nan 0.000 0.473 15 D N 4.961 125.425 120.400 0.107 0.000 2.338 15 D HA 0.229 4.869 4.640 0.000 0.000 0.255 15 D C 0.593 176.924 176.300 0.051 0.000 1.237 15 D CA -0.105 53.951 54.000 0.092 0.000 0.883 15 D CB 1.391 42.217 40.800 0.043 0.000 1.087 15 D HN 0.480 nan 8.370 nan 0.000 0.485 16 V N 1.458 121.388 119.914 0.027 0.000 3.121 16 V HA 0.151 4.271 4.120 0.000 0.000 0.344 16 V C 1.436 177.501 176.094 -0.048 0.000 1.390 16 V CA -0.167 62.098 62.300 -0.059 0.000 1.177 16 V CB -0.193 31.513 31.823 -0.195 0.000 1.163 16 V HN 0.393 nan 8.190 nan 0.000 0.484 17 T N 1.378 115.923 114.554 -0.015 0.000 2.803 17 T HA -0.132 4.218 4.350 0.000 0.000 0.269 17 T C 1.219 175.906 174.700 -0.023 0.000 1.052 17 T CA 2.235 64.326 62.100 -0.014 0.000 1.136 17 T CB -0.172 68.696 68.868 -0.001 0.000 0.864 17 T HN 0.761 nan 8.240 nan 0.000 0.467 18 E N 0.230 120.417 120.200 -0.022 0.000 2.569 18 E HA 0.166 4.516 4.350 0.000 0.000 0.205 18 E C -0.027 176.556 176.600 -0.029 0.000 1.006 18 E CA -0.136 56.250 56.400 -0.023 0.000 0.985 18 E CB 0.532 30.223 29.700 -0.015 0.000 1.060 18 E HN 0.407 nan 8.360 nan 0.000 0.460 19 K N 2.271 122.646 120.400 -0.041 0.000 2.087 19 K HA 0.294 4.614 4.320 0.000 0.000 0.255 19 K C -2.360 174.210 176.600 -0.050 0.000 0.988 19 K CA -1.975 54.285 56.287 -0.046 0.000 0.915 19 K CB 0.717 33.180 32.500 -0.062 0.000 1.043 19 K HN -0.072 nan 8.250 nan 0.000 0.457 20 P HA -0.011 nan 4.420 nan 0.000 0.268 20 P C -0.911 176.349 177.300 -0.066 0.000 1.205 20 P CA 0.032 63.103 63.100 -0.048 0.000 0.771 20 P CB 0.648 32.326 31.700 -0.036 0.000 0.858 21 E N 2.411 122.564 120.200 -0.079 0.000 2.105 21 E HA 0.345 4.695 4.350 0.000 0.000 0.285 21 E C -0.379 176.136 176.600 -0.143 0.000 1.055 21 E CA -0.187 56.147 56.400 -0.110 0.000 0.843 21 E CB 0.086 29.718 29.700 -0.114 0.000 1.067 21 E HN 0.529 nan 8.360 nan 0.000 0.398 22 T N 0.749 115.214 114.554 -0.149 0.000 2.841 22 T HA 0.480 4.830 4.350 0.000 0.000 0.296 22 T C -0.310 174.282 174.700 -0.180 0.000 1.166 22 T CA -0.874 61.128 62.100 -0.163 0.000 1.007 22 T CB 0.199 69.044 68.868 -0.038 0.000 1.253 22 T HN 0.232 nan 8.240 nan 0.000 0.511 23 F N 1.537 121.489 119.950 0.004 0.000 2.471 23 F HA 0.524 5.051 4.527 0.000 0.000 0.353 23 F C 1.467 177.274 175.800 0.012 0.000 1.113 23 F CA -0.338 57.667 58.000 0.010 0.000 1.262 23 F CB 0.746 39.756 39.000 0.017 0.000 1.146 23 F HN 0.201 nan 8.300 nan 0.000 0.578 24 R N 1.371 121.990 120.500 0.198 0.000 2.686 24 R HA 0.596 4.936 4.340 0.000 0.000 0.286 24 R C -0.837 175.535 176.300 0.120 0.000 0.969 24 R CA -0.819 55.351 56.100 0.115 0.000 0.898 24 R CB 1.973 32.306 30.300 0.055 0.000 1.183 24 R HN 0.639 nan 8.270 nan 0.000 0.456 25 T N -0.281 114.336 114.554 0.105 0.000 2.932 25 T HA 0.744 5.094 4.350 0.000 0.000 0.318 25 T C -1.848 172.921 174.700 0.115 0.000 1.265 25 T CA -0.431 61.740 62.100 0.119 0.000 1.036 25 T CB 1.600 70.564 68.868 0.159 0.000 1.209 25 T HN 0.705 nan 8.240 nan 0.000 0.484 26 A N 2.470 125.363 122.820 0.120 0.000 2.547 26 A HA 0.772 5.092 4.320 0.000 0.000 0.297 26 A C -0.685 176.980 177.584 0.135 0.000 1.056 26 A CA -0.667 51.442 52.037 0.119 0.000 0.688 26 A CB 1.939 20.974 19.000 0.059 0.000 1.282 26 A HN 0.764 nan 8.150 nan 0.000 0.400 27 T N 1.066 115.724 114.554 0.174 0.000 2.881 27 T HA 0.779 5.129 4.350 0.000 0.000 0.290 27 T C -0.141 174.635 174.700 0.128 0.000 1.000 27 T CA 0.243 62.425 62.100 0.135 0.000 0.978 27 T CB 1.609 70.563 68.868 0.143 0.000 0.997 27 T HN 1.626 nan 8.240 nan 0.000 0.443 28 A N 2.694 125.559 122.820 0.076 0.000 2.486 28 A HA 0.984 5.304 4.320 0.000 0.000 0.289 28 A C -0.952 176.643 177.584 0.018 0.000 1.176 28 A CA -0.903 51.174 52.037 0.066 0.000 0.757 28 A CB 1.669 20.697 19.000 0.047 0.000 1.337 28 A HN 0.895 nan 8.150 nan 0.000 0.423 29 E N -0.836 119.364 120.200 -0.000 0.000 2.433 29 E HA 0.780 5.130 4.350 0.000 0.000 0.278 29 E C -0.915 175.608 176.600 -0.129 0.000 0.976 29 E CA -0.737 55.598 56.400 -0.108 0.000 0.793 29 E CB 1.961 31.576 29.700 -0.141 0.000 1.311 29 E HN 1.596 nan 8.360 nan 0.000 0.460 30 A N 0.862 123.495 122.820 -0.312 0.000 2.609 30 A HA 0.760 5.080 4.320 0.000 0.000 0.291 30 A C -1.916 175.387 177.584 -0.468 0.000 1.096 30 A CA -0.802 51.121 52.037 -0.191 0.000 0.684 30 A CB 1.069 20.032 19.000 -0.062 0.000 1.282 30 A HN 0.450 nan 8.150 nan 0.000 0.412 31 F N -0.536 119.430 119.950 0.026 0.000 2.588 31 F HA 0.663 5.190 4.527 0.000 0.000 0.314 31 F C -0.240 175.579 175.800 0.032 0.000 1.069 31 F CA -0.799 57.217 58.000 0.028 0.000 0.931 31 F CB 2.597 41.612 39.000 0.025 0.000 1.260 31 F HN 0.303 nan 8.300 nan 0.000 0.465 32 V N 2.009 122.061 119.914 0.229 0.000 2.409 32 V HA 0.317 4.437 4.120 0.000 0.000 0.290 32 V C -0.659 175.525 176.094 0.150 0.000 1.017 32 V CA -0.913 61.484 62.300 0.161 0.000 0.841 32 V CB 1.394 33.293 31.823 0.127 0.000 1.003 32 V HN 0.573 nan 8.190 nan 0.000 0.426 33 E N 5.285 125.559 120.200 0.124 0.000 2.290 33 E HA 0.396 4.746 4.350 0.000 0.000 0.277 33 E C -0.699 175.949 176.600 0.079 0.000 1.035 33 E CA -0.125 56.327 56.400 0.087 0.000 0.873 33 E CB 1.751 31.487 29.700 0.059 0.000 1.029 33 E HN 0.494 nan 8.360 nan 0.000 0.419 34 L N 2.333 123.594 121.223 0.063 0.000 2.309 34 L HA 0.306 4.646 4.340 0.000 0.000 0.282 34 L C 1.021 177.912 176.870 0.035 0.000 1.036 34 L CA -0.824 54.046 54.840 0.049 0.000 0.806 34 L CB 1.408 43.493 42.059 0.043 0.000 1.220 34 L HN 0.509 nan 8.230 nan 0.000 0.429 35 T N -2.511 112.060 114.554 0.029 0.000 2.788 35 T HA 0.164 4.514 4.350 0.000 0.000 0.280 35 T C 0.953 175.662 174.700 0.015 0.000 0.984 35 T CA -0.739 61.373 62.100 0.021 0.000 0.972 35 T CB 1.386 70.265 68.868 0.018 0.000 1.039 35 T HN 0.484 nan 8.240 nan 0.000 0.530 36 E N 0.720 120.926 120.200 0.011 0.000 2.051 36 E HA -0.132 4.218 4.350 0.000 0.000 0.192 36 E C 2.081 178.684 176.600 0.005 0.000 0.991 36 E CA 1.427 57.832 56.400 0.008 0.000 0.799 36 E CB -0.356 29.347 29.700 0.006 0.000 0.748 36 E HN 0.729 nan 8.360 nan 0.000 0.449 37 E N 0.995 121.197 120.200 0.003 0.000 2.038 37 E HA -0.156 4.194 4.350 0.000 0.000 0.195 37 E C 1.969 178.566 176.600 -0.005 0.000 1.000 37 E CA 1.491 57.890 56.400 -0.002 0.000 0.803 37 E CB -0.551 29.146 29.700 -0.005 0.000 0.750 37 E HN 0.285 nan 8.360 nan 0.000 0.448 38 A N 0.590 123.407 122.820 -0.004 0.000 1.902 38 A HA -0.152 4.168 4.320 0.000 0.000 0.217 38 A C 2.195 179.779 177.584 0.000 0.000 1.181 38 A CA 1.447 53.480 52.037 -0.007 0.000 0.623 38 A CB -0.696 18.302 19.000 -0.003 0.000 0.818 38 A HN 0.265 nan 8.150 nan 0.000 0.443 39 L N -0.163 121.065 121.223 0.008 0.000 2.046 39 L HA -0.108 4.232 4.340 0.000 0.000 0.208 39 L C 2.610 179.483 176.870 0.006 0.000 1.077 39 L CA 2.619 57.466 54.840 0.011 0.000 0.747 39 L CB -0.802 41.265 42.059 0.014 0.000 0.896 39 L HN 0.362 nan 8.230 nan 0.000 0.432 40 S N -0.744 114.958 115.700 0.003 0.000 2.359 40 S HA -0.204 4.266 4.470 0.000 0.000 0.224 40 S C 2.180 176.779 174.600 -0.002 0.000 1.035 40 S CA 1.403 59.604 58.200 0.001 0.000 1.018 40 S CB -0.569 62.630 63.200 -0.000 0.000 0.876 40 S HN 0.664 nan 8.310 nan 0.000 0.448 41 A N 1.748 124.565 122.820 -0.005 0.000 1.883 41 A HA -0.021 4.299 4.320 0.000 0.000 0.217 41 A C 2.316 179.896 177.584 -0.006 0.000 1.186 41 A CA 1.630 53.662 52.037 -0.009 0.000 0.624 41 A CB -1.081 17.910 19.000 -0.016 0.000 0.822 41 A HN 0.593 nan 8.150 nan 0.000 0.444 42 L N -0.394 120.827 121.223 -0.004 0.000 1.990 42 L HA -0.267 4.073 4.340 0.000 0.000 0.213 42 L C 2.633 179.504 176.870 0.001 0.000 1.072 42 L CA 2.286 57.126 54.840 -0.000 0.000 0.755 42 L CB -0.511 41.552 42.059 0.006 0.000 0.889 42 L HN 0.551 nan 8.230 nan 0.000 0.432 43 E N -0.436 119.766 120.200 0.003 0.000 2.204 43 E HA -0.245 4.105 4.350 0.000 0.000 0.195 43 E C 1.784 178.385 176.600 0.001 0.000 0.990 43 E CA 0.959 57.361 56.400 0.003 0.000 0.821 43 E CB 0.008 29.711 29.700 0.004 0.000 0.750 43 E HN 0.504 nan 8.360 nan 0.000 0.477 44 K N -0.591 119.809 120.400 -0.001 0.000 2.487 44 K HA 0.066 4.386 4.320 0.000 0.000 0.192 44 K C 0.963 177.561 176.600 -0.003 0.000 1.027 44 K CA 0.485 56.771 56.287 -0.002 0.000 1.054 44 K CB 0.723 33.221 32.500 -0.003 0.000 0.824 44 K HN 0.238 nan 8.250 nan 0.000 0.510 45 G N 0.338 109.136 108.800 -0.003 0.000 2.168 45 G HA2 -0.111 3.849 3.960 0.000 0.000 0.197 45 G HA3 -0.111 3.849 3.960 0.000 0.000 0.197 45 G C 0.365 175.262 174.900 -0.005 0.000 0.997 45 G CA -0.289 44.809 45.100 -0.003 0.000 0.658 45 G HN 0.676 nan 8.290 nan 0.000 0.513 46 G N -2.180 106.616 108.800 -0.008 0.000 2.318 46 G HA2 0.327 4.287 3.960 0.000 0.000 0.367 46 G HA3 0.327 4.287 3.960 0.000 0.000 0.367 46 G C 0.624 175.514 174.900 -0.016 0.000 1.260 46 G CA 1.051 46.143 45.100 -0.012 0.000 1.055 46 G HN 1.755 nan 8.290 nan 0.000 0.484 47 V N -2.624 117.278 119.914 -0.021 0.000 3.427 47 V HA 0.661 4.781 4.120 0.000 0.000 0.305 47 V C 1.551 177.634 176.094 -0.019 0.000 1.412 47 V CA 1.476 63.762 62.300 -0.023 0.000 1.086 47 V CB -0.091 31.712 31.823 -0.034 0.000 0.964 47 V HN 3.002 nan 8.190 nan 0.000 0.439 48 G N 1.046 109.838 108.800 -0.015 0.000 2.211 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 48 G C 0.652 175.545 174.900 -0.011 0.000 0.997 48 G CA 0.214 45.307 45.100 -0.012 0.000 0.652 48 G HN 0.488 nan 8.290 nan 0.000 0.500 49 K N 0.583 120.975 120.400 -0.013 0.000 2.393 49 K HA 0.486 4.806 4.320 0.000 0.000 0.193 49 K C 1.201 177.796 176.600 -0.008 0.000 1.026 49 K CA 0.667 56.947 56.287 -0.011 0.000 1.064 49 K CB 0.674 33.165 32.500 -0.015 0.000 0.833 49 K HN 1.326 nan 8.250 nan 0.000 0.521 50 G N 1.463 110.258 108.800 -0.008 0.000 2.408 50 G HA2 -0.182 3.778 3.960 0.000 0.000 0.682 50 G HA3 -0.182 3.778 3.960 0.000 0.000 0.682 50 G C -1.754 173.143 174.900 -0.005 0.000 1.303 50 G CA -0.954 44.143 45.100 -0.005 0.000 0.966 50 G HN 0.124 nan 8.290 nan 0.000 0.560 51 D N 0.891 121.290 120.400 -0.003 0.000 2.363 51 D HA 0.285 4.925 4.640 0.000 0.000 0.263 51 D C -0.676 175.623 176.300 -0.001 0.000 1.258 51 D CA -1.186 52.813 54.000 -0.002 0.000 0.907 51 D CB 1.293 42.093 40.800 -0.001 0.000 1.107 51 D HN -0.000 nan 8.370 nan 0.000 0.495 52 P HA -0.150 nan 4.420 nan 0.000 0.215 52 P C 1.658 178.961 177.300 0.005 0.000 1.157 52 P CA 1.058 64.158 63.100 0.001 0.000 0.874 52 P CB 0.211 31.911 31.700 0.000 0.000 0.790 53 L N -1.605 119.621 121.223 0.005 0.000 2.093 53 L HA -0.111 4.229 4.340 0.000 0.000 0.208 53 L C 2.346 179.217 176.870 0.002 0.000 1.085 53 L CA 1.201 56.043 54.840 0.004 0.000 0.755 53 L CB -1.208 40.853 42.059 0.003 0.000 0.904 53 L HN -0.121 nan 8.230 nan 0.000 0.435 54 V N -0.449 119.466 119.914 0.002 0.000 2.358 54 V HA -0.200 3.920 4.120 0.000 0.000 0.246 54 V C 2.470 178.565 176.094 0.002 0.000 1.047 54 V CA 1.349 63.649 62.300 0.001 0.000 1.035 54 V CB -0.179 31.645 31.823 0.001 0.000 0.658 54 V HN 0.189 nan 8.190 nan 0.000 0.452 55 V N 0.377 120.293 119.914 0.003 0.000 2.427 55 V HA -0.201 3.919 4.120 0.000 0.000 0.248 55 V C 2.678 178.777 176.094 0.008 0.000 1.051 55 V CA 1.867 64.170 62.300 0.005 0.000 1.048 55 V CB -1.069 30.758 31.823 0.006 0.000 0.666 55 V HN 0.543 nan 8.190 nan 0.000 0.456 56 A N -0.789 122.036 122.820 0.009 0.000 1.898 56 A HA -0.240 4.080 4.320 0.000 0.000 0.216 56 A C 2.261 179.848 177.584 0.004 0.000 1.181 56 A CA 1.706 53.749 52.037 0.010 0.000 0.620 56 A CB -0.510 18.498 19.000 0.013 0.000 0.819 56 A HN 0.486 nan 8.150 nan 0.000 0.442 57 Q N -0.134 119.667 119.800 0.001 0.000 2.084 57 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 57 Q C 2.035 178.035 176.000 -0.000 0.000 0.978 57 Q CA 1.531 57.333 55.803 -0.003 0.000 0.844 57 Q CB -0.237 28.498 28.738 -0.004 0.000 0.898 57 Q HN 0.697 nan 8.270 nan 0.000 0.426 58 L N 0.022 121.246 121.223 0.002 0.000 2.109 58 L HA -0.115 4.225 4.340 0.000 0.000 0.207 58 L C 2.546 179.419 176.870 0.005 0.000 1.086 58 L CA 0.912 55.754 54.840 0.003 0.000 0.760 58 L CB -0.526 41.535 42.059 0.004 0.000 0.910 58 L HN 0.173 nan 8.230 nan 0.000 0.437 59 A N 0.162 122.986 122.820 0.006 0.000 1.933 59 A HA -0.142 4.178 4.320 0.000 0.000 0.218 59 A C 2.360 179.948 177.584 0.007 0.000 1.175 59 A CA 1.719 53.761 52.037 0.008 0.000 0.628 59 A CB -1.151 17.856 19.000 0.012 0.000 0.814 59 A HN 0.451 nan 8.150 nan 0.000 0.444 60 G N -0.023 108.780 108.800 0.004 0.000 2.402 60 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 60 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 60 G C 1.514 176.416 174.900 0.003 0.000 1.162 60 G CA 1.076 46.177 45.100 0.002 0.000 0.777 60 G HN 0.483 nan 8.290 nan 0.000 0.539 61 I N 0.296 120.868 120.570 0.003 0.000 2.252 61 I HA -0.105 4.065 4.170 0.000 0.000 0.245 61 I C 2.653 178.774 176.117 0.007 0.000 1.102 61 I CA 0.639 61.942 61.300 0.005 0.000 1.385 61 I CB -0.164 37.839 38.000 0.005 0.000 1.064 61 I HN 0.126 nan 8.210 nan 0.000 0.414 62 L N 0.426 121.653 121.223 0.006 0.000 2.093 62 L HA -0.158 4.182 4.340 0.000 0.000 0.208 62 L C 2.826 179.700 176.870 0.007 0.000 1.085 62 L CA 1.172 56.016 54.840 0.007 0.000 0.755 62 L CB -0.665 41.398 42.059 0.007 0.000 0.904 62 L HN 0.219 nan 8.230 nan 0.000 0.435 63 A N 0.091 122.915 122.820 0.007 0.000 1.933 63 A HA -0.155 4.165 4.320 0.000 0.000 0.218 63 A C 2.561 180.149 177.584 0.007 0.000 1.175 63 A CA 1.594 53.635 52.037 0.006 0.000 0.628 63 A CB -0.667 18.337 19.000 0.005 0.000 0.814 63 A HN 0.384 nan 8.150 nan 0.000 0.444 64 A N 0.048 122.872 122.820 0.008 0.000 1.908 64 A HA -0.213 4.107 4.320 0.000 0.000 0.218 64 A C 2.099 179.690 177.584 0.012 0.000 1.181 64 A CA 1.914 53.957 52.037 0.010 0.000 0.627 64 A CB -0.461 18.546 19.000 0.012 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.445 65 K N -0.409 119.997 120.400 0.011 0.000 2.211 65 K HA -0.060 4.260 4.320 0.000 0.000 0.203 65 K C 1.369 177.975 176.600 0.010 0.000 1.050 65 K CA 1.249 57.542 56.287 0.011 0.000 0.945 65 K CB -0.070 32.436 32.500 0.010 0.000 0.732 65 K HN 0.439 nan 8.250 nan 0.000 0.451 66 K N 0.133 120.537 120.400 0.008 0.000 2.404 66 K HA 0.069 4.389 4.320 0.000 0.000 0.194 66 K C 1.458 178.061 176.600 0.004 0.000 1.023 66 K CA 0.293 56.583 56.287 0.006 0.000 1.094 66 K CB 0.395 32.898 32.500 0.004 0.000 0.841 66 K HN 0.016 nan 8.250 nan 0.000 0.523 67 T N 1.760 116.318 114.554 0.006 0.000 2.653 67 T HA -0.244 4.106 4.350 0.000 0.000 0.268 67 T C 2.057 176.759 174.700 0.003 0.000 1.035 67 T CA 1.811 63.915 62.100 0.005 0.000 1.154 67 T CB -0.220 68.654 68.868 0.009 0.000 0.862 67 T HN 0.376 nan 8.240 nan 0.000 0.441 68 A N 1.022 123.845 122.820 0.006 0.000 2.070 68 A HA -0.126 4.194 4.320 0.000 0.000 0.220 68 A C 2.054 179.633 177.584 -0.009 0.000 1.159 68 A CA 1.872 53.909 52.037 0.000 0.000 0.656 68 A CB -0.568 18.436 19.000 0.008 0.000 0.800 68 A HN 0.486 nan 8.150 nan 0.000 0.453 69 D N -0.826 119.571 120.400 -0.005 0.000 2.249 69 D HA 0.043 4.683 4.640 0.000 0.000 0.205 69 D C 1.718 178.012 176.300 -0.009 0.000 0.962 69 D CA 0.669 54.664 54.000 -0.008 0.000 0.860 69 D CB -0.003 40.795 40.800 -0.004 0.000 0.955 69 D HN 0.439 nan 8.370 nan 0.000 0.505 70 L N -0.207 121.012 121.223 -0.008 0.000 2.298 70 L HA 0.167 4.507 4.340 0.000 0.000 0.209 70 L C 0.298 177.160 176.870 -0.013 0.000 1.084 70 L CA 0.165 54.999 54.840 -0.009 0.000 0.816 70 L CB 0.292 42.347 42.059 -0.006 0.000 0.967 70 L HN -0.019 nan 8.230 nan 0.000 0.460 71 I N 0.854 121.415 120.570 -0.014 0.000 2.306 71 I HA 0.204 4.374 4.170 0.000 0.000 0.288 71 I C -1.434 174.666 176.117 -0.029 0.000 1.036 71 I CA -2.374 58.914 61.300 -0.019 0.000 1.221 71 I CB 0.571 38.562 38.000 -0.015 0.000 1.385 71 I HN -0.211 nan 8.210 nan 0.000 0.472 72 P HA -0.178 nan 4.420 nan 0.000 0.217 72 P C 1.411 178.673 177.300 -0.064 0.000 1.162 72 P CA 1.675 64.750 63.100 -0.041 0.000 0.901 72 P CB 0.281 31.960 31.700 -0.035 0.000 0.793 73 L N -2.505 118.675 121.223 -0.071 0.000 2.611 73 L HA 0.139 4.479 4.340 0.000 0.000 0.229 73 L C 1.029 177.801 176.870 -0.165 0.000 1.137 73 L CA -0.535 54.236 54.840 -0.114 0.000 0.901 73 L CB -0.499 41.508 42.059 -0.086 0.000 1.098 73 L HN 0.048 nan 8.230 nan 0.000 0.456 74 C N 0.785 120.024 119.300 -0.101 0.000 2.644 74 C HA 0.177 4.637 4.460 0.000 0.000 0.417 74 C C 0.810 175.739 174.990 -0.102 0.000 1.304 74 C CA -0.361 58.624 59.018 -0.055 0.000 2.035 74 C CB -0.387 27.349 27.740 -0.007 0.000 2.673 74 C HN 0.365 nan 8.230 nan 0.000 0.602 75 H N 4.392 123.454 119.070 -0.013 0.000 2.582 75 H HA 0.351 4.907 4.556 0.000 0.000 0.345 75 H C -2.150 173.172 175.328 -0.009 0.000 1.104 75 H CA -0.845 55.195 56.048 -0.012 0.000 1.390 75 H CB 0.199 29.953 29.762 -0.013 0.000 1.461 75 H HN 0.526 nan 8.280 nan 0.000 0.551 76 P HA 0.147 nan 4.420 nan 0.000 0.287 76 P C -1.311 176.026 177.300 0.061 0.000 1.294 76 P CA -0.452 62.681 63.100 0.056 0.000 0.776 76 P CB 0.571 32.290 31.700 0.032 0.000 0.889 77 L N 2.874 124.124 121.223 0.044 0.000 2.376 77 L HA 0.783 5.123 4.340 0.000 0.000 0.258 77 L C -2.594 174.289 176.870 0.020 0.000 1.013 77 L CA -2.509 52.348 54.840 0.029 0.000 0.822 77 L CB -0.117 41.956 42.059 0.023 0.000 1.388 77 L HN 0.172 nan 8.230 nan 0.000 0.413 78 P HA 0.395 nan 4.420 nan 0.000 0.279 78 P C -1.224 176.087 177.300 0.020 0.000 1.239 78 P CA -0.149 62.960 63.100 0.015 0.000 0.789 78 P CB 1.206 32.912 31.700 0.011 0.000 0.933 79 L N 2.606 123.843 121.223 0.022 0.000 2.307 79 L HA 0.315 4.655 4.340 0.000 0.000 0.284 79 L C 1.589 178.478 176.870 0.031 0.000 1.023 79 L CA -0.393 54.464 54.840 0.028 0.000 0.810 79 L CB 1.866 43.940 42.059 0.025 0.000 1.231 79 L HN 0.481 nan 8.230 nan 0.000 0.423 80 T N -2.225 112.354 114.554 0.042 0.000 3.022 80 T HA 0.284 4.634 4.350 0.000 0.000 0.250 80 T C 0.594 175.318 174.700 0.040 0.000 1.060 80 T CA 0.112 62.239 62.100 0.046 0.000 1.013 80 T CB 0.569 69.478 68.868 0.068 0.000 0.982 80 T HN 0.668 nan 8.240 nan 0.000 0.508 81 G N 0.266 109.089 108.800 0.038 0.000 2.766 81 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 81 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 81 G C -1.954 172.962 174.900 0.027 0.000 1.431 81 G CA -0.552 44.565 45.100 0.030 0.000 1.042 81 G HN 0.245 nan 8.290 nan 0.000 0.542 82 V N 2.081 122.006 119.914 0.019 0.000 2.612 82 V HA 0.576 4.696 4.120 0.000 0.000 0.301 82 V C -1.121 174.980 176.094 0.011 0.000 1.059 82 V CA -0.896 61.414 62.300 0.017 0.000 0.886 82 V CB 1.864 33.696 31.823 0.015 0.000 1.007 82 V HN 0.733 nan 8.190 nan 0.000 0.426 83 E N 3.206 123.412 120.200 0.009 0.000 2.248 83 E HA 0.754 5.104 4.350 0.000 0.000 0.267 83 E C -1.442 175.158 176.600 -0.000 0.000 0.877 83 E CA -0.493 55.909 56.400 0.003 0.000 0.759 83 E CB 2.977 32.678 29.700 0.001 0.000 1.182 83 E HN 0.398 nan 8.360 nan 0.000 0.418 84 V N 2.541 122.453 119.914 -0.005 0.000 2.760 84 V HA 0.512 4.632 4.120 0.000 0.000 0.309 84 V C -0.373 175.712 176.094 -0.015 0.000 1.077 84 V CA -0.824 61.469 62.300 -0.011 0.000 0.910 84 V CB 2.590 34.408 31.823 -0.009 0.000 1.008 84 V HN 0.502 nan 8.190 nan 0.000 0.424 85 R N 2.618 123.104 120.500 -0.024 0.000 2.575 85 R HA 0.821 5.161 4.340 0.000 0.000 0.293 85 R C -2.069 174.210 176.300 -0.036 0.000 0.983 85 R CA -0.410 55.675 56.100 -0.025 0.000 0.887 85 R CB 2.220 32.506 30.300 -0.025 0.000 1.184 85 R HN 0.537 nan 8.270 nan 0.000 0.445 86 V N 4.845 124.743 119.914 -0.027 0.000 2.407 86 V HA 0.351 4.471 4.120 0.000 0.000 0.291 86 V C -0.591 175.493 176.094 -0.017 0.000 1.018 86 V CA -0.600 61.683 62.300 -0.028 0.000 0.842 86 V CB 1.363 33.176 31.823 -0.017 0.000 0.996 86 V HN 0.880 nan 8.190 nan 0.000 0.426 87 E N 5.195 125.384 120.200 -0.018 0.000 2.343 87 E HA 0.617 4.967 4.350 0.000 0.000 0.270 87 E C -1.531 175.077 176.600 0.014 0.000 0.895 87 E CA -0.956 55.443 56.400 -0.001 0.000 0.767 87 E CB 2.943 32.643 29.700 -0.001 0.000 1.248 87 E HN 0.499 nan 8.360 nan 0.000 0.440 88 L N 3.672 124.907 121.223 0.020 0.000 2.276 88 L HA 0.336 4.676 4.340 0.000 0.000 0.286 88 L C -0.901 175.993 176.870 0.039 0.000 1.061 88 L CA -0.801 54.058 54.840 0.032 0.000 0.807 88 L CB 0.564 42.637 42.059 0.024 0.000 1.177 88 L HN 0.663 nan 8.230 nan 0.000 0.429 89 L N 6.475 127.732 121.223 0.057 0.000 2.417 89 L HA 0.244 4.584 4.340 0.000 0.000 0.258 89 L C 1.275 178.173 176.870 0.047 0.000 1.088 89 L CA -0.423 54.452 54.840 0.059 0.000 0.975 89 L CB 0.767 42.880 42.059 0.091 0.000 1.341 89 L HN 0.726 nan 8.230 nan 0.000 0.431 90 K N 1.741 122.161 120.400 0.033 0.000 2.032 90 K HA -0.290 4.030 4.320 0.000 0.000 0.218 90 K C 2.087 178.701 176.600 0.023 0.000 1.054 90 K CA 2.158 58.461 56.287 0.026 0.000 0.941 90 K CB -0.077 32.435 32.500 0.019 0.000 0.720 90 K HN 0.713 nan 8.250 nan 0.000 0.449 91 A N 1.455 124.287 122.820 0.021 0.000 1.908 91 A HA -0.220 4.100 4.320 0.000 0.000 0.218 91 A C 1.756 179.349 177.584 0.016 0.000 1.181 91 A CA 1.787 53.833 52.037 0.016 0.000 0.627 91 A CB -0.434 18.574 19.000 0.013 0.000 0.818 91 A HN 0.411 nan 8.150 nan 0.000 0.445 92 E N -0.647 119.567 120.200 0.022 0.000 2.482 92 E HA 0.015 4.365 4.350 0.000 0.000 0.196 92 E C -0.344 176.270 176.600 0.023 0.000 1.047 92 E CA 0.214 56.625 56.400 0.018 0.000 0.869 92 E CB -0.100 29.615 29.700 0.024 0.000 0.836 92 E HN 0.544 nan 8.360 nan 0.000 0.520 93 K N 0.669 121.087 120.400 0.030 0.000 3.150 93 K HA -0.238 4.082 4.320 0.000 0.000 0.267 93 K C -0.562 176.068 176.600 0.050 0.000 1.028 93 K CA 0.674 56.981 56.287 0.033 0.000 0.753 93 K CB -1.522 30.991 32.500 0.023 0.000 1.288 93 K HN 0.295 nan 8.250 nan 0.000 0.473 94 R N -2.631 117.912 120.500 0.073 0.000 2.692 94 R HA 0.595 4.935 4.340 0.000 0.000 0.269 94 R C -1.190 175.188 176.300 0.130 0.000 1.030 94 R CA -1.266 54.903 56.100 0.114 0.000 0.882 94 R CB 1.296 31.685 30.300 0.149 0.000 1.250 94 R HN -0.071 nan 8.270 nan 0.000 0.465 95 V N 1.636 121.631 119.914 0.136 0.000 2.427 95 V HA 0.495 4.615 4.120 0.000 0.000 0.286 95 V C -0.022 176.118 176.094 0.076 0.000 1.034 95 V CA -0.710 61.642 62.300 0.088 0.000 0.893 95 V CB 1.406 33.262 31.823 0.055 0.000 0.982 95 V HN 0.678 nan 8.190 nan 0.000 0.452 96 R N 4.386 124.882 120.500 -0.007 0.000 2.393 96 R HA 0.733 5.073 4.340 0.000 0.000 0.310 96 R C -1.430 174.733 176.300 -0.230 0.000 0.968 96 R CA -0.561 55.390 56.100 -0.248 0.000 0.867 96 R CB 1.198 31.397 30.300 -0.168 0.000 1.124 96 R HN 0.677 nan 8.270 nan 0.000 0.450 97 I N 3.063 123.437 120.570 -0.326 0.000 2.474 97 I HA 0.336 4.506 4.170 0.000 0.000 0.294 97 I C -0.539 175.456 176.117 -0.203 0.000 1.005 97 I CA -0.460 60.725 61.300 -0.191 0.000 1.113 97 I CB 2.179 40.099 38.000 -0.132 0.000 1.289 97 I HN 0.596 nan 8.210 nan 0.000 0.436 98 E N 4.585 124.714 120.200 -0.119 0.000 2.317 98 E HA 0.859 5.209 4.350 0.000 0.000 0.270 98 E C -1.305 175.269 176.600 -0.043 0.000 0.885 98 E CA -1.132 55.219 56.400 -0.082 0.000 0.760 98 E CB 2.645 32.306 29.700 -0.065 0.000 1.227 98 E HN 0.622 nan 8.360 nan 0.000 0.434 99 A N 1.603 124.411 122.820 -0.020 0.000 2.488 99 A HA 0.666 4.986 4.320 0.000 0.000 0.298 99 A C -0.998 176.597 177.584 0.018 0.000 1.044 99 A CA -0.624 51.412 52.037 -0.003 0.000 0.693 99 A CB 1.974 20.972 19.000 -0.003 0.000 1.272 99 A HN 0.411 nan 8.150 nan 0.000 0.402 100 T N 1.604 116.171 114.554 0.021 0.000 2.841 100 T HA 0.596 4.946 4.350 0.000 0.000 0.285 100 T C -0.792 173.930 174.700 0.036 0.000 0.991 100 T CA -0.318 61.805 62.100 0.038 0.000 0.966 100 T CB 1.320 70.207 68.868 0.032 0.000 0.962 100 T HN 0.621 nan 8.240 nan 0.000 0.438 101 V N 4.051 123.993 119.914 0.047 0.000 2.680 101 V HA 0.633 4.753 4.120 0.000 0.000 0.309 101 V C -0.331 175.796 176.094 0.056 0.000 1.052 101 V CA -0.892 61.434 62.300 0.043 0.000 0.908 101 V CB 2.124 33.969 31.823 0.036 0.000 1.001 101 V HN 0.751 nan 8.190 nan 0.000 0.431 102 K N 1.441 121.874 120.400 0.055 0.000 2.482 102 K HA 0.873 5.193 4.320 0.000 0.000 0.257 102 K C -0.821 175.823 176.600 0.074 0.000 0.969 102 K CA -0.684 55.647 56.287 0.073 0.000 0.842 102 K CB 2.493 35.037 32.500 0.073 0.000 1.359 102 K HN 0.749 nan 8.250 nan 0.000 0.441 103 T N -0.008 114.605 114.554 0.098 0.000 2.663 103 T HA 0.251 4.601 4.350 0.000 0.000 0.305 103 T C -2.080 172.679 174.700 0.098 0.000 1.660 103 T CA -0.828 61.322 62.100 0.083 0.000 0.976 103 T CB 1.297 70.191 68.868 0.042 0.000 1.705 103 T HN 0.538 nan 8.240 nan 0.000 0.494 104 K N 1.258 121.676 120.400 0.029 0.000 2.483 104 K HA 0.792 5.112 4.320 0.000 0.000 0.256 104 K C -0.982 175.567 176.600 -0.086 0.000 0.961 104 K CA -0.382 55.855 56.287 -0.083 0.000 0.873 104 K CB 0.870 33.266 32.500 -0.173 0.000 1.107 104 K HN 0.856 nan 8.250 nan 0.000 0.432 105 A N 3.251 126.017 122.820 -0.091 0.000 2.493 105 A HA 0.295 4.615 4.320 0.000 0.000 0.300 105 A C -0.641 176.886 177.584 -0.095 0.000 1.152 105 A CA -0.683 51.304 52.037 -0.084 0.000 0.643 105 A CB 0.903 19.867 19.000 -0.061 0.000 1.316 105 A HN 0.745 nan 8.150 nan 0.000 0.469 106 E N -0.051 120.085 120.200 -0.106 0.000 2.474 106 E HA 0.184 4.534 4.350 0.000 0.000 0.195 106 E C -0.153 176.356 176.600 -0.151 0.000 1.039 106 E CA 0.861 57.190 56.400 -0.118 0.000 0.881 106 E CB 0.369 30.000 29.700 -0.115 0.000 0.970 106 E HN 0.710 nan 8.360 nan 0.000 0.486 107 T N -2.612 111.846 114.554 -0.160 0.000 2.883 107 T HA 0.582 4.932 4.350 0.000 0.000 0.301 107 T C 0.366 175.013 174.700 -0.088 0.000 1.158 107 T CA -0.911 61.087 62.100 -0.170 0.000 1.007 107 T CB 1.782 70.458 68.868 -0.321 0.000 1.186 107 T HN 0.003 nan 8.240 nan 0.000 0.499 108 G N -0.436 108.328 108.800 -0.060 0.000 2.580 108 G HA2 0.492 4.452 3.960 0.000 0.000 0.278 108 G HA3 0.492 4.452 3.960 0.000 0.000 0.278 108 G C 0.478 175.372 174.900 -0.010 0.000 1.212 108 G CA -0.327 44.755 45.100 -0.029 0.000 0.939 108 G HN 1.508 nan 8.290 nan 0.000 0.513 109 V N -2.202 117.714 119.914 0.003 0.000 2.940 109 V HA 0.323 4.443 4.120 0.000 0.000 0.366 109 V C 1.041 177.142 176.094 0.012 0.000 1.353 109 V CA -0.170 62.139 62.300 0.015 0.000 1.232 109 V CB -0.022 31.818 31.823 0.028 0.000 1.278 109 V HN 0.569 nan 8.190 nan 0.000 0.546 110 E N 0.692 120.888 120.200 -0.006 0.000 2.077 110 E HA -0.108 4.242 4.350 0.000 0.000 0.193 110 E C 1.993 178.588 176.600 -0.008 0.000 0.989 110 E CA 1.746 58.137 56.400 -0.016 0.000 0.800 110 E CB -0.246 29.418 29.700 -0.060 0.000 0.746 110 E HN 0.425 nan 8.360 nan 0.000 0.452 111 M N 0.405 120.001 119.600 -0.006 0.000 2.159 111 M HA -0.115 4.365 4.480 0.000 0.000 0.263 111 M C 1.843 178.146 176.300 0.005 0.000 1.063 111 M CA 1.421 56.720 55.300 -0.002 0.000 1.110 111 M CB -0.772 31.830 32.600 0.002 0.000 1.374 111 M HN 0.007 nan 8.290 nan 0.000 0.411 112 E N 0.637 120.844 120.200 0.012 0.000 2.077 112 E HA -0.068 4.282 4.350 0.000 0.000 0.193 112 E C 2.166 178.775 176.600 0.014 0.000 0.989 112 E CA 1.705 58.114 56.400 0.014 0.000 0.800 112 E CB -0.425 29.287 29.700 0.020 0.000 0.746 112 E HN 0.503 nan 8.360 nan 0.000 0.452 113 A N 0.530 123.362 122.820 0.019 0.000 1.873 113 A HA -0.169 4.151 4.320 0.000 0.000 0.215 113 A C 2.106 179.699 177.584 0.014 0.000 1.186 113 A CA 1.464 53.514 52.037 0.022 0.000 0.616 113 A CB -0.358 18.665 19.000 0.037 0.000 0.823 113 A HN 0.127 nan 8.150 nan 0.000 0.442 114 M N -0.341 119.266 119.600 0.012 0.000 2.117 114 M HA -0.110 4.370 4.480 0.000 0.000 0.262 114 M C 2.189 178.491 176.300 0.003 0.000 1.065 114 M CA 2.022 57.326 55.300 0.008 0.000 1.114 114 M CB -1.839 30.762 32.600 0.002 0.000 1.361 114 M HN 0.439 nan 8.290 nan 0.000 0.408 115 T N 1.078 115.633 114.554 0.003 0.000 2.821 115 T HA -0.027 4.323 4.350 0.000 0.000 0.267 115 T C 1.918 176.619 174.700 0.001 0.000 1.046 115 T CA 1.459 63.560 62.100 0.001 0.000 1.139 115 T CB -0.277 68.593 68.868 0.002 0.000 0.871 115 T HN 0.479 nan 8.240 nan 0.000 0.454 116 A N 0.641 123.463 122.820 0.003 0.000 1.877 116 A HA -0.137 4.183 4.320 0.000 0.000 0.216 116 A C 2.694 180.275 177.584 -0.005 0.000 1.186 116 A CA 1.562 53.600 52.037 0.001 0.000 0.620 116 A CB -1.308 17.694 19.000 0.003 0.000 0.822 116 A HN 0.625 nan 8.150 nan 0.000 0.443 117 C N -1.168 118.127 119.300 -0.010 0.000 2.446 117 C HA 0.109 4.569 4.460 0.000 0.000 0.277 117 C C 3.332 178.313 174.990 -0.015 0.000 1.275 117 C CA 0.696 59.701 59.018 -0.023 0.000 1.727 117 C CB -1.303 26.419 27.740 -0.031 0.000 2.010 117 C HN 0.703 nan 8.230 nan 0.000 0.486 118 A N 0.237 123.054 122.820 -0.006 0.000 1.898 118 A HA -0.087 4.233 4.320 0.000 0.000 0.216 118 A C 2.244 179.829 177.584 0.001 0.000 1.181 118 A CA 2.078 54.113 52.037 -0.002 0.000 0.620 118 A CB -0.659 18.340 19.000 -0.002 0.000 0.819 118 A HN 0.372 nan 8.150 nan 0.000 0.442 119 V N -0.261 119.654 119.914 0.002 0.000 2.548 119 V HA -0.157 3.963 4.120 0.000 0.000 0.249 119 V C 2.984 179.087 176.094 0.014 0.000 1.055 119 V CA 1.605 63.910 62.300 0.008 0.000 1.065 119 V CB -1.088 30.739 31.823 0.007 0.000 0.681 119 V HN 0.598 nan 8.190 nan 0.000 0.462 120 A N 0.246 123.070 122.820 0.007 0.000 1.902 120 A HA -0.097 4.223 4.320 0.000 0.000 0.217 120 A C 2.428 180.024 177.584 0.019 0.000 1.181 120 A CA 1.997 54.038 52.037 0.008 0.000 0.623 120 A CB -0.692 18.304 19.000 -0.007 0.000 0.818 120 A HN 0.544 nan 8.150 nan 0.000 0.443 121 A N -0.288 122.542 122.820 0.017 0.000 1.902 121 A HA -0.020 4.300 4.320 0.000 0.000 0.217 121 A C 2.147 179.774 177.584 0.071 0.000 1.181 121 A CA 1.440 53.500 52.037 0.037 0.000 0.623 121 A CB -0.602 18.413 19.000 0.025 0.000 0.818 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 L N -0.654 120.600 121.223 0.052 0.000 2.083 122 L HA -0.162 4.178 4.340 0.000 0.000 0.209 122 L C 2.703 179.651 176.870 0.130 0.000 1.083 122 L CA 1.707 56.592 54.840 0.074 0.000 0.752 122 L CB -0.647 41.432 42.059 0.032 0.000 0.899 122 L HN 0.349 nan 8.230 nan 0.000 0.433 123 T N -1.047 113.557 114.554 0.082 0.000 2.857 123 T HA -0.109 4.241 4.350 0.000 0.000 0.266 123 T C 1.999 176.742 174.700 0.072 0.000 1.048 123 T CA 0.978 63.119 62.100 0.069 0.000 1.139 123 T CB -0.051 68.841 68.868 0.039 0.000 0.874 123 T HN 0.045 nan 8.240 nan 0.000 0.455 124 V N 0.674 120.634 119.914 0.077 0.000 2.343 124 V HA -0.181 3.939 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 1.613 63.952 62.300 0.066 0.000 1.036 124 V CB -0.690 31.174 31.823 0.068 0.000 0.654 124 V HN 0.512 nan 8.190 nan 0.000 0.451 125 Y N 1.515 121.822 120.300 0.012 0.000 2.128 125 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 125 Y C 2.371 178.277 175.900 0.010 0.000 1.154 125 Y CA 2.294 60.402 58.100 0.013 0.000 1.149 125 Y CB -0.455 38.014 38.460 0.015 0.000 0.976 125 Y HN 0.431 nan 8.280 nan 0.000 0.505 126 D N -0.659 119.798 120.400 0.096 0.000 2.149 126 D HA -0.194 4.446 4.640 0.000 0.000 0.198 126 D C 1.768 178.029 176.300 -0.065 0.000 0.990 126 D CA 1.598 55.602 54.000 0.007 0.000 0.839 126 D CB -0.078 40.764 40.800 0.069 0.000 0.948 126 D HN 0.275 nan 8.370 nan 0.000 0.460 127 M N -0.483 119.093 119.600 -0.040 0.000 2.595 127 M HA 0.124 4.604 4.480 0.000 0.000 0.248 127 M C 1.147 177.406 176.300 -0.068 0.000 1.119 127 M CA 0.639 55.914 55.300 -0.041 0.000 1.079 127 M CB 0.090 32.682 32.600 -0.013 0.000 1.472 127 M HN 0.199 nan 8.290 nan 0.000 0.501 128 L N -0.721 120.430 121.223 -0.119 0.000 3.174 128 L HA 0.068 4.408 4.340 0.000 0.000 0.283 128 L C 1.935 178.685 176.870 -0.200 0.000 1.187 128 L CA -0.043 54.723 54.840 -0.123 0.000 1.018 128 L CB 0.074 42.086 42.059 -0.078 0.000 1.433 128 L HN 0.219 nan 8.230 nan 0.000 0.593 129 K N 1.206 121.390 120.400 -0.361 0.000 2.281 129 K HA -0.098 4.222 4.320 0.000 0.000 0.203 129 K C 1.808 178.278 176.600 -0.217 0.000 1.046 129 K CA 1.395 57.413 56.287 -0.449 0.000 0.938 129 K CB -0.309 31.740 32.500 -0.752 0.000 0.737 129 K HN 0.184 nan 8.250 nan 0.000 0.458 130 A N 1.458 124.189 122.820 -0.149 0.000 2.019 130 A HA -0.013 4.307 4.320 0.000 0.000 0.219 130 A C 2.375 179.919 177.584 -0.067 0.000 1.164 130 A CA 1.607 53.593 52.037 -0.086 0.000 0.644 130 A CB -0.552 18.410 19.000 -0.063 0.000 0.805 130 A HN 0.533 nan 8.150 nan 0.000 0.449 131 A N -1.711 121.064 122.820 -0.075 0.000 1.943 131 A HA 0.413 4.733 4.320 0.000 0.000 0.213 131 A C 0.918 178.475 177.584 -0.044 0.000 1.181 131 A CA 1.116 53.123 52.037 -0.050 0.000 0.653 131 A CB 0.094 19.068 19.000 -0.043 0.000 0.833 131 A HN 0.416 nan 8.150 nan 0.000 0.451 132 S N -0.679 114.982 115.700 -0.066 0.000 2.652 132 S HA 0.284 4.754 4.470 0.000 0.000 0.273 132 S C -0.119 174.447 174.600 -0.056 0.000 1.172 132 S CA -0.738 57.438 58.200 -0.039 0.000 1.009 132 S CB 1.616 64.809 63.200 -0.011 0.000 1.094 132 S HN 0.233 nan 8.310 nan 0.000 0.471 133 K N 1.637 122.030 120.400 -0.011 0.000 2.366 133 K HA 0.062 4.382 4.320 0.000 0.000 0.198 133 K C 1.740 178.445 176.600 0.175 0.000 1.044 133 K CA 0.700 57.017 56.287 0.049 0.000 0.973 133 K CB -0.311 32.228 32.500 0.064 0.000 0.767 133 K HN 0.760 nan 8.250 nan 0.000 0.475 134 G N 0.993 109.862 108.800 0.116 0.000 2.920 134 G HA2 0.020 3.980 3.960 0.000 0.000 0.208 134 G HA3 0.020 3.980 3.960 0.000 0.000 0.208 134 G C 0.602 175.595 174.900 0.155 0.000 1.159 134 G CA -0.296 44.877 45.100 0.123 0.000 0.784 134 G HN 0.109 nan 8.290 nan 0.000 0.535 135 L N 1.026 122.375 121.223 0.211 0.000 2.543 135 L HA 0.092 4.432 4.340 0.000 0.000 0.285 135 L C -0.062 176.943 176.870 0.225 0.000 1.236 135 L CA 0.006 54.978 54.840 0.220 0.000 0.871 135 L CB 0.710 42.921 42.059 0.252 0.000 1.121 135 L HN -0.168 nan 8.230 nan 0.000 0.501 136 V N 4.799 124.793 119.914 0.133 0.000 2.495 136 V HA 0.386 4.506 4.120 0.000 0.000 0.298 136 V C 0.218 176.356 176.094 0.073 0.000 1.031 136 V CA -0.509 61.834 62.300 0.072 0.000 0.871 136 V CB 1.961 33.812 31.823 0.048 0.000 0.988 136 V HN 0.466 nan 8.190 nan 0.000 0.432 137 I N 4.670 125.257 120.570 0.028 0.000 2.352 137 I HA 0.421 4.591 4.170 0.000 0.000 0.290 137 I C 0.423 176.578 176.117 0.063 0.000 1.036 137 I CA 0.418 61.748 61.300 0.049 0.000 1.336 137 I CB 1.327 39.326 38.000 -0.002 0.000 1.407 137 I HN 0.793 nan 8.210 nan 0.000 0.497 138 S N 5.362 121.135 115.700 0.122 0.000 2.570 138 S HA 0.411 4.882 4.470 0.000 0.000 0.286 138 S C -0.455 174.273 174.600 0.212 0.000 1.099 138 S CA -0.693 57.581 58.200 0.122 0.000 0.913 138 S CB 2.122 65.369 63.200 0.078 0.000 1.085 138 S HN 0.584 nan 8.310 nan 0.000 0.480 139 Q N 0.008 119.900 119.800 0.153 0.000 2.452 139 Q HA -0.108 4.232 4.340 0.000 0.000 0.318 139 Q C -0.630 175.499 176.000 0.215 0.000 1.386 139 Q CA 0.470 56.390 55.803 0.196 0.000 0.872 139 Q CB -2.246 26.635 28.738 0.238 0.000 1.151 139 Q HN 0.759 nan 8.270 nan 0.000 0.417 140 V N 1.947 121.936 119.914 0.125 0.000 2.439 140 V HA 0.342 4.462 4.120 0.000 0.000 0.271 140 V C 0.997 177.143 176.094 0.086 0.000 1.040 140 V CA 0.547 62.898 62.300 0.084 0.000 1.002 140 V CB 0.569 32.419 31.823 0.045 0.000 1.000 140 V HN 0.444 nan 8.190 nan 0.000 0.477 141 R N 3.904 124.463 120.500 0.098 0.000 2.710 141 R HA 0.665 5.005 4.340 0.000 0.000 0.270 141 R C -1.737 174.640 176.300 0.128 0.000 1.021 141 R CA -1.130 55.038 56.100 0.113 0.000 0.889 141 R CB 1.541 31.932 30.300 0.152 0.000 1.243 141 R HN 0.423 nan 8.270 nan 0.000 0.464 142 L N 1.946 123.258 121.223 0.148 0.000 2.371 142 L HA 0.283 4.623 4.340 0.000 0.000 0.272 142 L C 0.199 177.303 176.870 0.389 0.000 1.124 142 L CA -0.068 54.894 54.840 0.204 0.000 0.816 142 L CB 0.999 43.106 42.059 0.080 0.000 1.129 142 L HN 0.816 nan 8.230 nan 0.000 0.448 143 L N 3.586 125.015 121.223 0.343 0.000 2.577 143 L HA 0.285 4.625 4.340 0.000 0.000 0.225 143 L C 0.109 177.185 176.870 0.342 0.000 1.053 143 L CA -0.145 54.865 54.840 0.284 0.000 0.866 143 L CB 0.103 42.262 42.059 0.167 0.000 1.132 143 L HN 0.635 nan 8.230 nan 0.000 0.486 144 H N 0.693 119.940 119.070 0.295 0.000 3.037 144 H HA 0.431 4.987 4.556 0.000 0.000 0.336 144 H C -1.802 173.692 175.328 0.277 0.000 1.323 144 H CA -0.642 55.570 56.048 0.274 0.000 1.159 144 H CB 2.450 32.278 29.762 0.110 0.000 1.882 144 H HN -0.014 nan 8.280 nan 0.000 0.535 145 K N 2.097 122.185 120.400 -0.521 0.000 2.598 145 K HA 0.749 5.069 4.320 0.000 0.000 0.271 145 K C -2.318 174.048 176.600 -0.390 0.000 0.947 145 K CA -0.223 55.903 56.287 -0.269 0.000 0.854 145 K CB 1.355 33.826 32.500 -0.049 0.000 1.401 145 K HN 0.725 nan 8.250 nan 0.000 0.415 146 A N 0.927 123.669 122.820 -0.131 0.000 2.594 146 A HA 0.971 5.291 4.320 0.000 0.000 0.291 146 A C -0.072 177.533 177.584 0.034 0.000 1.105 146 A CA -0.422 51.600 52.037 -0.025 0.000 0.694 146 A CB 1.042 20.086 19.000 0.073 0.000 1.291 146 A HN 2.127 nan 8.150 nan 0.000 0.410 147 G N -0.898 107.930 108.800 0.046 0.000 2.629 147 G HA2 0.631 4.591 3.960 0.000 0.000 0.686 147 G HA3 0.631 4.591 3.960 0.000 0.000 0.686 147 G C 0.975 175.885 174.900 0.016 0.000 1.232 147 G CA 0.603 45.732 45.100 0.048 0.000 0.803 147 G HN 3.123 nan 8.290 nan 0.000 0.638 148 G N 0.133 108.937 108.800 0.006 0.000 2.828 148 G HA2 0.097 4.057 3.960 0.000 0.000 0.463 148 G HA3 0.097 4.057 3.960 0.000 0.000 0.463 148 G C 0.952 175.850 174.900 -0.004 0.000 1.394 148 G CA 0.686 45.779 45.100 -0.011 0.000 0.862 148 G HN 1.674 nan 8.290 nan 0.000 0.540 149 K N 0.006 120.399 120.400 -0.011 0.000 2.001 149 K HA -0.169 4.151 4.320 0.000 0.000 0.214 149 K C 3.092 179.694 176.600 0.004 0.000 1.050 149 K CA 2.926 59.211 56.287 -0.004 0.000 0.934 149 K CB -0.479 32.016 32.500 -0.010 0.000 0.718 149 K HN 0.975 nan 8.250 nan 0.000 0.443 150 S N -0.393 115.306 115.700 -0.001 0.000 2.407 150 S HA -0.081 4.389 4.470 0.000 0.000 0.235 150 S C 1.300 175.920 174.600 0.034 0.000 1.036 150 S CA 0.969 59.176 58.200 0.012 0.000 1.013 150 S CB -1.031 62.164 63.200 -0.008 0.000 0.820 150 S HN 0.736 nan 8.310 nan 0.000 0.476 151 G N 1.127 109.944 108.800 0.029 0.000 2.542 151 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 151 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 151 G C -0.552 174.378 174.900 0.049 0.000 1.286 151 G CA -0.005 45.119 45.100 0.041 0.000 0.904 151 G HN 0.696 nan 8.290 nan 0.000 0.577 152 E N -0.749 119.486 120.200 0.058 0.000 2.301 152 E HA 0.536 4.886 4.350 0.000 0.000 0.275 152 E C -0.851 175.814 176.600 0.109 0.000 1.030 152 E CA -0.695 55.732 56.400 0.045 0.000 0.852 152 E CB 0.809 30.552 29.700 0.071 0.000 1.060 152 E HN 0.680 nan 8.360 nan 0.000 0.401 153 W N 4.058 125.259 121.300 -0.165 0.000 3.022 153 W HA 0.489 5.149 4.660 0.000 0.000 0.335 153 W C -1.472 175.001 176.519 -0.077 0.000 1.133 153 W CA -0.807 56.480 57.345 -0.097 0.000 1.219 153 W CB 1.333 30.738 29.460 -0.093 0.000 1.409 153 W HN 0.462 nan 8.180 nan 0.000 0.507 154 R N 4.248 124.280 120.500 -0.780 0.000 2.584 154 R HA 0.406 4.746 4.340 0.000 0.000 0.276 154 R C -1.048 174.628 176.300 -1.039 0.000 1.046 154 R CA -0.994 54.733 56.100 -0.622 0.000 0.906 154 R CB 1.753 31.965 30.300 -0.147 0.000 1.215 154 R HN 0.694 nan 8.270 nan 0.000 0.449 155 R N 2.467 122.493 120.500 -0.790 0.000 2.370 155 R HA 0.042 4.382 4.340 0.000 0.000 0.309 155 R C 0.101 176.240 176.300 -0.268 0.000 1.059 155 R CA 0.110 55.906 56.100 -0.507 0.000 0.981 155 R CB 0.749 30.967 30.300 -0.137 0.000 0.972 155 R HN 0.612 nan 8.270 nan 0.000 0.437 156 E N 2.634 122.698 120.200 -0.228 0.000 2.431 156 E HA 0.030 4.380 4.350 0.000 0.000 0.200 156 E C -0.053 176.504 176.600 -0.072 0.000 0.995 156 E CA 0.537 56.856 56.400 -0.135 0.000 0.915 156 E CB 0.731 30.350 29.700 -0.135 0.000 0.930 156 E HN 0.633 nan 8.360 nan 0.000 0.496 157 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 157 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 157 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 157 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481