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 2pwj_1_B DATA FIRST_RESID 10 DATA SEQUENCE LSAASNVSLQ KARTWDEGVE SKFSTTPVND IFKDKKVVIF GLPGAYTGVC DATA SEQUENCE SSKHVPPYKH NIDKFKAKGV DSVICVAIND PYTVNAWAEK IQAKDAIEFY DATA SEQUENCE GDFDGSFHKS LELTTDLSAG LLGIRSERWS AYVVDGKVKA LNVEESPSDV DATA SEQUENCE KVSGAETILG QI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.800 176.870 -0.117 0.000 1.165 10 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 10 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 11 S N 0.182 115.817 115.700 -0.109 0.000 2.580 11 S HA 0.810 5.277 4.470 -0.005 0.000 0.274 11 S C 0.819 175.330 174.600 -0.149 0.000 1.329 11 S CA -0.112 58.009 58.200 -0.132 0.000 1.036 11 S CB 1.434 64.571 63.200 -0.104 0.000 0.919 11 S HN 0.762 nan 8.310 nan 0.000 0.515 12 A N 1.705 124.404 122.820 -0.202 0.000 2.466 12 A HA 0.613 4.930 4.320 -0.005 0.000 0.238 12 A C 1.055 178.561 177.584 -0.131 0.000 1.074 12 A CA 0.069 51.983 52.037 -0.205 0.000 0.774 12 A CB -0.281 18.537 19.000 -0.302 0.000 1.015 12 A HN 1.898 nan 8.150 nan 0.000 0.498 13 A N -0.341 122.421 122.820 -0.097 0.000 1.480 13 A HA 0.519 4.836 4.320 -0.005 0.000 0.207 13 A C 0.573 178.140 177.584 -0.028 0.000 1.923 13 A CA 0.853 52.858 52.037 -0.052 0.000 1.531 13 A CB -0.047 18.923 19.000 -0.049 0.000 1.476 13 A HN 1.461 nan 8.150 nan 0.000 0.317 14 S N 0.638 116.314 115.700 -0.040 0.000 3.895 14 S HA 0.144 4.611 4.470 -0.005 0.000 0.096 14 S C -0.666 173.908 174.600 -0.044 0.000 0.858 14 S CA 0.007 58.191 58.200 -0.026 0.000 0.827 14 S CB -0.909 62.286 63.200 -0.007 0.000 1.078 14 S HN 0.872 nan 8.310 nan 0.000 0.717 15 N N -0.718 117.941 118.700 -0.069 0.000 3.061 15 N HA 0.688 5.425 4.740 -0.005 0.000 0.346 15 N C -0.639 174.810 175.510 -0.102 0.000 1.392 15 N CA -0.936 52.065 53.050 -0.081 0.000 0.762 15 N CB 0.409 38.840 38.487 -0.093 0.000 1.367 15 N HN -0.057 nan 8.380 nan 0.000 0.607 16 V N 1.400 121.249 119.914 -0.108 0.000 2.304 16 V HA 0.172 4.289 4.120 -0.005 0.000 0.262 16 V C 0.697 176.689 176.094 -0.171 0.000 1.061 16 V CA -0.338 61.888 62.300 -0.123 0.000 0.872 16 V CB 0.048 31.817 31.823 -0.090 0.000 1.077 16 V HN 0.771 nan 8.190 nan 0.000 0.480 17 S N 4.214 119.768 115.700 -0.243 0.000 2.423 17 S HA -0.104 4.364 4.470 -0.005 0.000 0.238 17 S C 1.097 175.545 174.600 -0.252 0.000 1.028 17 S CA 0.927 58.932 58.200 -0.325 0.000 1.000 17 S CB -0.338 62.544 63.200 -0.530 0.000 0.797 17 S HN 0.648 nan 8.310 nan 0.000 0.487 18 L N 2.414 123.524 121.223 -0.189 0.000 2.891 18 L HA -0.041 4.296 4.340 -0.005 0.000 0.290 18 L C -0.085 176.737 176.870 -0.080 0.000 1.093 18 L CA 0.155 54.934 54.840 -0.101 0.000 1.108 18 L CB -0.523 41.500 42.059 -0.060 0.000 1.488 18 L HN 0.214 nan 8.230 nan 0.000 0.447 19 Q N 1.695 121.456 119.800 -0.066 0.000 2.304 19 Q HA 0.165 4.502 4.340 -0.005 0.000 0.270 19 Q C 0.168 176.167 176.000 -0.001 0.000 1.035 19 Q CA -0.549 55.222 55.803 -0.053 0.000 0.781 19 Q CB 1.896 30.573 28.738 -0.101 0.000 1.261 19 Q HN 0.188 nan 8.270 nan 0.000 0.444 20 K N 1.551 121.956 120.400 0.008 0.000 3.007 20 K HA -0.023 4.294 4.320 -0.005 0.000 0.240 20 K C -0.097 176.540 176.600 0.061 0.000 0.807 20 K CA 0.268 56.575 56.287 0.034 0.000 0.993 20 K CB -0.326 32.191 32.500 0.029 0.000 0.856 20 K HN 0.656 nan 8.250 nan 0.000 0.449 21 A N 1.362 124.229 122.820 0.079 0.000 2.388 21 A HA 0.516 4.834 4.320 -0.005 0.000 0.280 21 A C -0.051 177.587 177.584 0.089 0.000 1.377 21 A CA -0.323 51.783 52.037 0.115 0.000 0.863 21 A CB 0.481 19.586 19.000 0.174 0.000 1.416 21 A HN 0.532 nan 8.150 nan 0.000 0.517 22 R N -1.542 118.977 120.500 0.032 0.000 2.687 22 R HA 0.520 4.857 4.340 -0.005 0.000 0.265 22 R C -1.438 174.460 176.300 -0.670 0.000 1.048 22 R CA 0.123 56.141 56.100 -0.137 0.000 0.884 22 R CB 0.022 30.371 30.300 0.082 0.000 1.258 22 R HN 0.963 nan 8.270 nan 0.000 0.469 23 T N -2.025 112.007 114.554 -0.870 0.000 2.910 23 T HA 0.778 5.125 4.350 -0.005 0.000 0.287 23 T C 0.026 174.124 174.700 -1.004 0.000 1.050 23 T CA -0.654 60.562 62.100 -1.474 0.000 1.011 23 T CB 1.519 69.817 68.868 -0.950 0.000 1.195 23 T HN 0.719 nan 8.240 nan 0.000 0.540 24 W N -0.339 121.087 121.300 0.211 0.000 2.656 24 W HA 0.785 5.442 4.660 -0.005 0.000 0.641 24 W C 0.428 176.931 176.519 -0.027 0.000 1.884 24 W CA -0.275 57.132 57.345 0.104 0.000 0.933 24 W CB 0.155 29.632 29.460 0.028 0.000 3.298 24 W HN 0.629 nan 8.180 nan 0.000 0.700 25 D N -2.571 117.885 120.400 0.093 0.000 1.422 25 D HA -0.139 4.498 4.640 -0.005 0.000 0.858 25 D C 0.809 177.046 176.300 -0.105 0.000 0.332 25 D CA 0.594 54.529 54.000 -0.109 0.000 1.358 25 D CB -0.553 40.128 40.800 -0.200 0.000 1.120 25 D HN 0.385 nan 8.370 nan 0.000 0.376 26 E N 0.857 120.999 120.200 -0.096 0.000 4.416 26 E HA 0.555 4.902 4.350 -0.005 0.000 0.416 26 E C 0.564 177.166 176.600 0.003 0.000 1.099 26 E CA -0.218 56.150 56.400 -0.053 0.000 2.560 26 E CB 0.506 30.192 29.700 -0.024 0.000 1.873 26 E HN 0.132 nan 8.360 nan 0.000 0.726 27 G N -0.681 108.169 108.800 0.083 0.000 4.613 27 G HA2 0.355 4.313 3.960 -0.005 0.000 0.232 27 G HA3 0.355 4.313 3.960 -0.005 0.000 0.232 27 G C -0.335 174.669 174.900 0.174 0.000 0.947 27 G CA -0.316 44.873 45.100 0.147 0.000 0.715 27 G HN 0.348 nan 8.290 nan 0.000 0.518 28 V N -1.036 119.091 119.914 0.354 0.000 5.925 28 V HA -0.210 3.907 4.120 -0.005 0.000 0.321 28 V C 0.202 176.255 176.094 -0.067 0.000 0.499 28 V CA 1.136 63.443 62.300 0.012 0.000 0.667 28 V CB -2.320 29.422 31.823 -0.135 0.000 0.336 28 V HN 0.742 nan 8.190 nan 0.000 1.132 29 E N 0.223 120.387 120.200 -0.060 0.000 2.109 29 E HA 0.532 4.879 4.350 -0.005 0.000 0.278 29 E C 0.190 176.581 176.600 -0.348 0.000 0.954 29 E CA -0.349 55.962 56.400 -0.147 0.000 0.779 29 E CB 1.423 31.071 29.700 -0.087 0.000 1.093 29 E HN 0.446 nan 8.360 nan 0.000 0.401 30 S N 4.085 119.566 115.700 -0.365 0.000 2.443 30 S HA 0.039 4.507 4.470 -0.005 0.000 0.284 30 S C 0.761 175.145 174.600 -0.360 0.000 1.206 30 S CA -0.065 57.821 58.200 -0.525 0.000 1.074 30 S CB 0.106 63.181 63.200 -0.209 0.000 0.963 30 S HN 0.696 nan 8.310 nan 0.000 0.501 31 K N 1.975 122.087 120.400 -0.480 0.000 1.796 31 K HA -0.036 4.281 4.320 -0.005 0.000 0.105 31 K C 0.022 176.653 176.600 0.053 0.000 2.302 31 K CA 0.014 56.238 56.287 -0.105 0.000 1.130 31 K CB -0.619 31.833 32.500 -0.080 0.000 2.552 31 K HN 0.505 nan 8.250 nan 0.000 0.410 32 F N 3.107 123.084 119.950 0.045 0.000 3.057 32 F HA -0.276 4.248 4.527 -0.005 0.000 0.287 32 F C 0.491 176.329 175.800 0.063 0.000 0.834 32 F CA 0.760 58.787 58.000 0.046 0.000 1.147 32 F CB -2.422 36.585 39.000 0.011 0.000 1.245 32 F HN 0.320 nan 8.300 nan 0.000 0.509 33 S N -0.178 115.615 115.700 0.154 0.000 2.572 33 S HA 0.507 4.974 4.470 -0.005 0.000 0.267 33 S C 0.440 175.171 174.600 0.218 0.000 1.361 33 S CA 0.082 58.375 58.200 0.156 0.000 1.009 33 S CB 1.720 64.977 63.200 0.094 0.000 0.888 33 S HN 0.663 nan 8.310 nan 0.000 0.553 34 T N -2.370 112.326 114.554 0.238 0.000 2.900 34 T HA 0.560 4.907 4.350 -0.005 0.000 0.303 34 T C -0.847 173.976 174.700 0.204 0.000 1.142 34 T CA -0.854 61.445 62.100 0.332 0.000 1.007 34 T CB 1.428 70.625 68.868 0.548 0.000 1.156 34 T HN 0.547 nan 8.240 nan 0.000 0.490 35 T N 4.349 118.998 114.554 0.158 0.000 2.781 35 T HA 0.475 4.822 4.350 -0.005 0.000 0.305 35 T C -2.576 172.125 174.700 0.003 0.000 1.001 35 T CA -0.923 61.226 62.100 0.082 0.000 0.950 35 T CB 0.638 69.587 68.868 0.134 0.000 0.955 35 T HN 0.460 nan 8.240 nan 0.000 0.471 36 P HA -0.011 nan 4.420 nan 0.000 0.265 36 P C 1.449 178.742 177.300 -0.011 0.000 1.193 36 P CA -0.292 62.821 63.100 0.022 0.000 0.765 36 P CB 0.496 32.223 31.700 0.044 0.000 0.823 37 V N 1.046 120.964 119.914 0.006 0.000 2.546 37 V HA -0.331 3.786 4.120 -0.005 0.000 0.254 37 V C 1.481 177.662 176.094 0.146 0.000 1.076 37 V CA 2.122 64.468 62.300 0.076 0.000 1.087 37 V CB -1.445 30.480 31.823 0.170 0.000 0.674 37 V HN 0.344 nan 8.190 nan 0.000 0.470 38 N N 1.365 120.115 118.700 0.084 0.000 2.058 38 N HA -0.142 4.596 4.740 -0.005 0.000 0.191 38 N C 1.460 176.995 175.510 0.041 0.000 1.037 38 N CA 1.843 54.940 53.050 0.077 0.000 0.848 38 N CB -0.573 37.942 38.487 0.047 0.000 1.021 38 N HN 0.560 nan 8.380 nan 0.000 0.422 39 D N -0.069 120.335 120.400 0.007 0.000 2.315 39 D HA -0.100 4.538 4.640 -0.005 0.000 0.211 39 D C 1.624 177.875 176.300 -0.082 0.000 0.977 39 D CA 0.674 54.661 54.000 -0.021 0.000 0.894 39 D CB -0.062 40.731 40.800 -0.010 0.000 0.910 39 D HN 0.420 nan 8.370 nan 0.000 0.490 40 I N -1.344 119.136 120.570 -0.149 0.000 2.628 40 I HA -0.081 4.087 4.170 -0.005 0.000 0.255 40 I C 1.343 177.148 176.117 -0.519 0.000 1.119 40 I CA 0.538 61.594 61.300 -0.407 0.000 1.448 40 I CB 0.101 37.679 38.000 -0.703 0.000 1.133 40 I HN -0.130 nan 8.210 nan 0.000 0.438 41 F N 0.431 120.323 119.950 -0.096 0.000 2.694 41 F HA 0.210 4.734 4.527 -0.005 0.000 0.292 41 F C 1.062 176.830 175.800 -0.053 0.000 1.121 41 F CA -0.353 57.603 58.000 -0.073 0.000 1.352 41 F CB -0.028 38.936 39.000 -0.060 0.000 1.107 41 F HN -0.282 nan 8.300 nan 0.000 0.597 42 K N 1.758 122.233 120.400 0.124 0.000 2.472 42 K HA -0.043 4.274 4.320 -0.005 0.000 0.280 42 K C 0.082 176.701 176.600 0.033 0.000 1.028 42 K CA 0.433 56.759 56.287 0.065 0.000 1.045 42 K CB -0.411 32.114 32.500 0.043 0.000 0.902 42 K HN 0.148 nan 8.250 nan 0.000 0.478 43 D N 1.983 122.400 120.400 0.028 0.000 2.911 43 D HA -0.223 4.414 4.640 -0.005 0.000 0.227 43 D C -0.799 175.508 176.300 0.012 0.000 1.164 43 D CA 1.209 55.219 54.000 0.016 0.000 0.782 43 D CB -0.727 40.080 40.800 0.012 0.000 1.094 43 D HN 0.602 nan 8.370 nan 0.000 0.425 44 K N -0.381 120.028 120.400 0.014 0.000 2.443 44 K HA 0.478 4.795 4.320 -0.005 0.000 0.251 44 K C -0.058 176.547 176.600 0.007 0.000 0.972 44 K CA -0.831 55.458 56.287 0.003 0.000 0.833 44 K CB 2.293 34.773 32.500 -0.033 0.000 1.317 44 K HN -0.209 nan 8.250 nan 0.000 0.441 45 K N 1.752 122.168 120.400 0.026 0.000 2.264 45 K HA 0.346 4.663 4.320 -0.005 0.000 0.277 45 K C -0.918 175.730 176.600 0.080 0.000 1.067 45 K CA -0.517 55.797 56.287 0.046 0.000 0.900 45 K CB 1.293 33.906 32.500 0.188 0.000 1.124 45 K HN 0.189 nan 8.250 nan 0.000 0.469 46 V N 3.524 123.468 119.914 0.050 0.000 2.555 46 V HA 0.306 4.424 4.120 -0.005 0.000 0.302 46 V C -0.345 175.856 176.094 0.178 0.000 1.038 46 V CA -1.008 61.322 62.300 0.050 0.000 0.887 46 V CB 1.994 33.765 31.823 -0.087 0.000 0.991 46 V HN 0.396 nan 8.190 nan 0.000 0.434 47 V N 6.257 126.221 119.914 0.084 0.000 2.357 47 V HA 0.549 4.666 4.120 -0.005 0.000 0.284 47 V C -0.313 175.726 176.094 -0.092 0.000 1.018 47 V CA -0.351 61.987 62.300 0.064 0.000 0.841 47 V CB 1.484 33.206 31.823 -0.168 0.000 0.991 47 V HN 0.748 nan 8.190 nan 0.000 0.437 48 I N 6.545 127.085 120.570 -0.050 0.000 2.582 48 I HA 0.732 4.899 4.170 -0.005 0.000 0.292 48 I C -1.510 174.377 176.117 -0.384 0.000 1.066 48 I CA -0.781 60.377 61.300 -0.238 0.000 1.053 48 I CB 1.855 39.772 38.000 -0.138 0.000 1.241 48 I HN 0.625 nan 8.210 nan 0.000 0.421 49 F N 5.255 124.735 119.950 -0.784 0.000 2.565 49 F HA 0.944 5.469 4.527 -0.004 0.000 0.313 49 F C -0.338 174.959 175.800 -0.838 0.000 1.091 49 F CA -0.975 56.502 58.000 -0.871 0.000 0.915 49 F CB 1.075 39.631 39.000 -0.740 0.000 1.208 49 F HN 0.428 nan 8.300 nan 0.000 0.453 50 G N 2.224 110.442 108.800 -0.971 0.000 2.473 50 G HA2 0.790 4.748 3.960 -0.005 0.000 0.321 50 G HA3 0.790 4.748 3.960 -0.005 0.000 0.321 50 G C -1.809 173.102 174.900 0.017 0.000 1.200 50 G CA -1.114 43.738 45.100 -0.414 0.000 0.963 50 G HN 0.951 nan 8.290 nan 0.000 0.483 51 L N -1.599 119.688 121.223 0.107 0.000 2.479 51 L HA 0.640 4.977 4.340 -0.005 0.000 0.255 51 L C -2.367 174.554 176.870 0.085 0.000 1.026 51 L CA -2.123 52.832 54.840 0.191 0.000 0.842 51 L CB 1.227 43.457 42.059 0.284 0.000 1.444 51 L HN 0.272 nan 8.230 nan 0.000 0.409 52 P HA 0.033 nan 4.420 nan 0.000 0.218 52 P C 0.319 177.590 177.300 -0.049 0.000 1.152 52 P CA 2.058 65.166 63.100 0.014 0.000 0.857 52 P CB 0.049 31.765 31.700 0.026 0.000 0.787 53 G N -3.415 105.310 108.800 -0.124 0.000 2.352 53 G HA2 0.386 4.343 3.960 -0.005 0.000 0.305 53 G HA3 0.386 4.343 3.960 -0.005 0.000 0.305 53 G C -1.246 173.305 174.900 -0.581 0.000 1.537 53 G CA -0.485 44.466 45.100 -0.250 0.000 0.959 53 G HN 0.152 nan 8.290 nan 0.000 0.668 54 A N 0.164 122.496 122.820 -0.813 0.000 2.561 54 A HA 0.488 4.805 4.320 -0.005 0.000 0.234 54 A C 0.784 177.806 177.584 -0.937 0.000 1.055 54 A CA 1.473 52.580 52.037 -1.550 0.000 0.756 54 A CB -0.600 17.841 19.000 -0.931 0.000 0.986 54 A HN 2.013 nan 8.150 nan 0.000 0.505 55 Y N -0.621 119.132 120.300 -0.911 0.000 4.177 55 Y HA -0.255 4.292 4.550 -0.006 0.000 0.227 55 Y C 1.154 176.974 175.900 -0.134 0.000 1.154 55 Y CA 1.078 59.031 58.100 -0.245 0.000 1.887 55 Y CB -2.820 35.576 38.460 -0.108 0.000 1.594 55 Y HN 1.085 nan 8.280 nan 0.000 0.668 56 T N -3.420 111.086 114.554 -0.080 0.000 2.949 56 T HA 0.720 5.067 4.350 -0.005 0.000 0.287 56 T C 1.474 176.212 174.700 0.062 0.000 1.034 56 T CA -0.388 61.712 62.100 0.001 0.000 1.018 56 T CB 1.859 70.704 68.868 -0.039 0.000 1.135 56 T HN 0.730 nan 8.240 nan 0.000 0.532 57 G N 0.651 109.489 108.800 0.065 0.000 3.615 57 G HA2 -0.302 3.656 3.960 -0.005 0.000 0.463 57 G HA3 -0.302 3.656 3.960 -0.005 0.000 0.463 57 G C 1.045 176.011 174.900 0.110 0.000 0.884 57 G CA 2.079 47.227 45.100 0.080 0.000 0.733 57 G HN 1.824 nan 8.290 nan 0.000 1.300 58 V N -1.809 118.173 119.914 0.114 0.000 3.252 58 V HA 0.278 4.395 4.120 -0.005 0.000 0.350 58 V C 1.946 178.161 176.094 0.201 0.000 1.329 58 V CA 0.375 62.756 62.300 0.136 0.000 1.258 58 V CB -0.764 31.118 31.823 0.097 0.000 1.208 58 V HN 0.633 nan 8.190 nan 0.000 0.462 59 C N 1.323 120.770 119.300 0.246 0.000 2.610 59 C HA -0.038 4.419 4.460 -0.005 0.000 0.285 59 C C 2.421 177.691 174.990 0.465 0.000 1.267 59 C CA 1.365 60.613 59.018 0.384 0.000 1.716 59 C CB -0.773 27.164 27.740 0.327 0.000 2.117 59 C HN 0.760 nan 8.230 nan 0.000 0.481 60 S N 0.696 116.710 115.700 0.523 0.000 3.456 60 S HA 0.256 4.723 4.470 -0.005 0.000 0.229 60 S C 0.592 175.348 174.600 0.261 0.000 1.416 60 S CA 0.507 58.981 58.200 0.456 0.000 1.197 60 S CB -0.410 63.199 63.200 0.683 0.000 1.201 60 S HN 0.799 nan 8.310 nan 0.000 0.479 61 S N 0.083 115.915 115.700 0.220 0.000 3.369 61 S HA 0.267 4.734 4.470 -0.005 0.000 0.251 61 S C 0.972 175.652 174.600 0.134 0.000 1.093 61 S CA 0.013 58.306 58.200 0.156 0.000 0.952 61 S CB -0.182 63.105 63.200 0.144 0.000 0.965 61 S HN 0.410 nan 8.310 nan 0.000 0.436 62 K N 0.552 121.045 120.400 0.156 0.000 2.511 62 K HA 0.417 4.734 4.320 -0.005 0.000 0.209 62 K C 1.427 178.131 176.600 0.174 0.000 1.301 62 K CA 0.446 56.809 56.287 0.127 0.000 0.967 62 K CB -0.465 32.090 32.500 0.092 0.000 1.109 62 K HN 0.605 nan 8.250 nan 0.000 0.561 63 H N -0.612 118.527 119.070 0.114 0.000 2.329 63 H HA 0.060 4.612 4.556 -0.006 0.000 0.306 63 H C 1.363 176.764 175.328 0.122 0.000 1.062 63 H CA 1.351 57.477 56.048 0.128 0.000 1.364 63 H CB 0.583 30.477 29.762 0.221 0.000 1.409 63 H HN -0.033 nan 8.280 nan 0.000 0.519 64 V N 1.397 121.448 119.914 0.228 0.000 2.244 64 V HA -0.161 3.956 4.120 -0.005 0.000 0.244 64 V C -0.619 175.477 176.094 0.002 0.000 1.042 64 V CA 1.746 64.127 62.300 0.134 0.000 1.006 64 V CB -1.376 30.538 31.823 0.151 0.000 0.641 64 V HN 0.388 nan 8.190 nan 0.000 0.446 65 P HA -0.182 nan 4.420 nan 0.000 0.218 65 P C -1.317 175.688 177.300 -0.492 0.000 1.165 65 P CA 2.365 65.258 63.100 -0.345 0.000 0.922 65 P CB -1.343 30.245 31.700 -0.186 0.000 0.794 66 P HA -0.202 nan 4.420 nan 0.000 0.217 66 P C 1.254 178.426 177.300 -0.213 0.000 1.151 66 P CA 1.494 64.487 63.100 -0.178 0.000 0.849 66 P CB -0.561 31.022 31.700 -0.195 0.000 0.787 67 Y N -0.200 119.992 120.300 -0.180 0.000 2.220 67 Y HA -0.123 4.424 4.550 -0.004 0.000 0.291 67 Y C 2.547 178.430 175.900 -0.028 0.000 1.129 67 Y CA 1.382 59.410 58.100 -0.121 0.000 1.161 67 Y CB -0.623 37.573 38.460 -0.439 0.000 0.997 67 Y HN -0.115 nan 8.280 nan 0.000 0.522 68 K N -0.235 120.179 120.400 0.024 0.000 2.026 68 K HA -0.203 4.114 4.320 -0.005 0.000 0.208 68 K C 1.575 178.232 176.600 0.094 0.000 1.048 68 K CA 1.930 58.229 56.287 0.021 0.000 0.929 68 K CB -0.400 32.050 32.500 -0.084 0.000 0.713 68 K HN 0.500 nan 8.250 nan 0.000 0.439 69 H N -0.820 118.283 119.070 0.054 0.000 2.489 69 H HA -0.022 4.535 4.556 0.002 0.000 0.293 69 H C 0.743 176.082 175.328 0.018 0.000 1.066 69 H CA 1.099 57.161 56.048 0.023 0.000 1.305 69 H CB 0.120 29.879 29.762 -0.004 0.000 1.386 69 H HN 0.341 nan 8.280 nan 0.000 0.551 70 N N 0.015 118.805 118.700 0.150 0.000 2.234 70 N HA 0.045 4.782 4.740 -0.005 0.000 0.227 70 N C 1.062 176.702 175.510 0.216 0.000 1.151 70 N CA -0.154 52.940 53.050 0.073 0.000 0.865 70 N CB 0.449 38.879 38.487 -0.096 0.000 1.066 70 N HN 0.168 nan 8.380 nan 0.000 0.515 71 I N 0.978 121.706 120.570 0.264 0.000 2.248 71 I HA -0.298 3.869 4.170 -0.005 0.000 0.248 71 I C 1.224 177.476 176.117 0.226 0.000 1.107 71 I CA 1.766 63.243 61.300 0.294 0.000 1.373 71 I CB -0.009 38.090 38.000 0.165 0.000 1.055 71 I HN 0.177 nan 8.210 nan 0.000 0.418 72 D N 0.569 121.044 120.400 0.125 0.000 2.097 72 D HA -0.170 4.467 4.640 -0.005 0.000 0.197 72 D C 2.144 178.467 176.300 0.040 0.000 0.984 72 D CA 1.226 55.269 54.000 0.072 0.000 0.826 72 D CB -0.296 40.525 40.800 0.036 0.000 0.973 72 D HN 0.412 nan 8.370 nan 0.000 0.460 73 K N -0.033 120.347 120.400 -0.032 0.000 2.113 73 K HA -0.147 4.170 4.320 -0.005 0.000 0.208 73 K C 2.153 178.664 176.600 -0.148 0.000 1.047 73 K CA 0.835 57.039 56.287 -0.137 0.000 0.928 73 K CB -0.219 32.123 32.500 -0.263 0.000 0.716 73 K HN 0.079 nan 8.250 nan 0.000 0.446 74 F N 1.701 121.645 119.950 -0.010 0.000 2.051 74 F HA -0.160 4.363 4.527 -0.006 0.000 0.296 74 F C 2.199 178.002 175.800 0.005 0.000 1.122 74 F CA 1.416 59.414 58.000 -0.004 0.000 1.201 74 F CB -0.276 38.740 39.000 0.027 0.000 0.978 74 F HN -0.111 nan 8.300 nan 0.000 0.472 75 K N -0.021 120.510 120.400 0.218 0.000 2.211 75 K HA -0.114 4.203 4.320 -0.005 0.000 0.204 75 K C 2.165 178.813 176.600 0.079 0.000 1.047 75 K CA 1.056 57.419 56.287 0.128 0.000 0.935 75 K CB -0.510 32.048 32.500 0.097 0.000 0.728 75 K HN 0.251 nan 8.250 nan 0.000 0.452 76 A N 1.732 124.582 122.820 0.050 0.000 2.015 76 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 76 A C 1.717 179.311 177.584 0.016 0.000 1.163 76 A CA 1.219 53.267 52.037 0.018 0.000 0.646 76 A CB -0.101 18.891 19.000 -0.012 0.000 0.806 76 A HN 0.171 nan 8.150 nan 0.000 0.448 77 K N -1.513 118.900 120.400 0.022 0.000 2.444 77 K HA 0.213 4.530 4.320 -0.005 0.000 0.193 77 K C 0.914 177.553 176.600 0.065 0.000 1.024 77 K CA 0.480 56.779 56.287 0.019 0.000 1.077 77 K CB 0.062 32.547 32.500 -0.024 0.000 0.833 77 K HN 0.630 nan 8.250 nan 0.000 0.517 78 G N 1.155 110.005 108.800 0.084 0.000 2.141 78 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.231 78 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.231 78 G C 0.104 175.085 174.900 0.135 0.000 0.984 78 G CA -0.208 44.951 45.100 0.098 0.000 0.660 78 G HN 0.099 nan 8.290 nan 0.000 0.525 79 V N 1.093 121.107 119.914 0.167 0.000 2.485 79 V HA 0.182 4.299 4.120 -0.005 0.000 0.287 79 V C 1.558 177.719 176.094 0.113 0.000 1.022 79 V CA 1.155 63.572 62.300 0.194 0.000 1.067 79 V CB 0.985 32.948 31.823 0.233 0.000 0.967 79 V HN 0.404 nan 8.190 nan 0.000 0.479 80 D N 2.235 122.684 120.400 0.082 0.000 2.103 80 D HA -0.022 4.616 4.640 -0.005 0.000 0.199 80 D C 0.681 176.978 176.300 -0.005 0.000 0.978 80 D CA 1.520 55.538 54.000 0.030 0.000 0.829 80 D CB 0.129 40.933 40.800 0.006 0.000 0.981 80 D HN 0.718 nan 8.370 nan 0.000 0.464 81 S N -0.934 114.745 115.700 -0.035 0.000 2.541 81 S HA 0.593 5.060 4.470 -0.005 0.000 0.271 81 S C -1.081 173.437 174.600 -0.136 0.000 1.133 81 S CA -1.096 57.053 58.200 -0.084 0.000 0.876 81 S CB 2.224 65.355 63.200 -0.116 0.000 1.105 81 S HN -0.133 nan 8.310 nan 0.000 0.470 82 V N 3.386 123.199 119.914 -0.169 0.000 2.350 82 V HA 0.577 4.694 4.120 -0.005 0.000 0.285 82 V C -0.106 175.827 176.094 -0.268 0.000 1.014 82 V CA -0.588 61.556 62.300 -0.261 0.000 0.831 82 V CB 0.611 32.253 31.823 -0.302 0.000 1.000 82 V HN 0.928 nan 8.190 nan 0.000 0.433 83 I N 1.694 122.058 120.570 -0.343 0.000 2.785 83 I HA 0.756 4.924 4.170 -0.005 0.000 0.302 83 I C -0.685 174.917 176.117 -0.857 0.000 1.069 83 I CA -0.580 60.444 61.300 -0.459 0.000 1.045 83 I CB 2.112 39.927 38.000 -0.308 0.000 1.236 83 I HN 0.606 nan 8.210 nan 0.000 0.429 84 C N 5.697 124.345 119.300 -1.087 0.000 2.322 84 C HA 0.804 5.261 4.460 -0.005 0.000 0.324 84 C C -0.249 174.305 174.990 -0.726 0.000 1.284 84 C CA -0.205 57.904 59.018 -1.515 0.000 1.606 84 C CB 0.808 27.472 27.740 -1.793 0.000 2.251 84 C HN 0.725 nan 8.230 nan 0.000 0.502 85 V N 5.873 125.458 119.914 -0.548 0.000 2.864 85 V HA 0.988 5.105 4.120 -0.005 0.000 0.314 85 V C -0.191 175.912 176.094 0.015 0.000 1.073 85 V CA 0.329 62.531 62.300 -0.163 0.000 0.956 85 V CB 1.989 33.747 31.823 -0.109 0.000 1.023 85 V HN 1.411 nan 8.190 nan 0.000 0.435 86 A N 5.189 128.086 122.820 0.129 0.000 2.589 86 A HA 0.659 4.977 4.320 -0.005 0.000 0.296 86 A C -0.961 176.715 177.584 0.153 0.000 1.062 86 A CA -0.610 51.492 52.037 0.109 0.000 0.686 86 A CB 1.262 20.285 19.000 0.038 0.000 1.282 86 A HN 0.804 nan 8.150 nan 0.000 0.404 87 I N 3.119 123.738 120.570 0.081 0.000 2.352 87 I HA 0.138 4.305 4.170 -0.005 0.000 0.303 87 I C -0.210 175.993 176.117 0.143 0.000 1.194 87 I CA 0.222 61.607 61.300 0.142 0.000 1.518 87 I CB -0.776 37.259 38.000 0.059 0.000 1.489 87 I HN 0.407 nan 8.210 nan 0.000 0.702 88 N N 3.652 122.478 118.700 0.211 0.000 2.396 88 N HA 0.191 4.928 4.740 -0.005 0.000 0.275 88 N C -1.257 174.413 175.510 0.267 0.000 1.218 88 N CA -0.683 52.477 53.050 0.182 0.000 0.812 88 N CB 2.259 40.807 38.487 0.102 0.000 1.592 88 N HN 0.379 nan 8.380 nan 0.000 0.480 89 D N -0.323 120.200 120.400 0.205 0.000 2.368 89 D HA 0.134 4.772 4.640 -0.005 0.000 0.240 89 D C -1.523 174.805 176.300 0.046 0.000 1.169 89 D CA -0.907 53.165 54.000 0.121 0.000 0.906 89 D CB 0.834 41.700 40.800 0.110 0.000 1.187 89 D HN 0.228 nan 8.370 nan 0.000 0.435 90 P HA -0.203 nan 4.420 nan 0.000 0.222 90 P C 0.553 177.670 177.300 -0.306 0.000 1.147 90 P CA 1.247 64.225 63.100 -0.205 0.000 0.790 90 P CB -0.113 31.425 31.700 -0.270 0.000 0.780 91 Y N 0.135 120.494 120.300 0.098 0.000 2.337 91 Y HA -0.015 4.531 4.550 -0.005 0.000 0.293 91 Y C 2.667 178.629 175.900 0.103 0.000 1.123 91 Y CA 1.232 59.376 58.100 0.074 0.000 1.201 91 Y CB -1.767 36.724 38.460 0.052 0.000 1.011 91 Y HN -0.076 nan 8.280 nan 0.000 0.545 92 T N -0.625 114.062 114.554 0.221 0.000 2.896 92 T HA -0.075 4.272 4.350 -0.005 0.000 0.263 92 T C 2.131 176.940 174.700 0.182 0.000 1.050 92 T CA 1.118 63.358 62.100 0.233 0.000 1.140 92 T CB -0.523 68.476 68.868 0.219 0.000 0.877 92 T HN 0.096 nan 8.240 nan 0.000 0.457 93 V N 2.897 122.900 119.914 0.148 0.000 2.343 93 V HA -0.195 3.922 4.120 -0.005 0.000 0.247 93 V C 2.526 178.696 176.094 0.127 0.000 1.051 93 V CA 1.582 64.004 62.300 0.203 0.000 1.036 93 V CB -0.630 31.321 31.823 0.213 0.000 0.654 93 V HN 0.583 nan 8.190 nan 0.000 0.451 94 N N 0.475 119.207 118.700 0.053 0.000 2.106 94 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 94 N C 1.958 177.455 175.510 -0.021 0.000 1.029 94 N CA 1.568 54.596 53.050 -0.037 0.000 0.848 94 N CB -0.016 38.468 38.487 -0.004 0.000 1.007 94 N HN 0.424 nan 8.380 nan 0.000 0.423 95 A N 0.656 123.535 122.820 0.099 0.000 1.892 95 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 95 A C 2.030 179.701 177.584 0.145 0.000 1.188 95 A CA 1.645 53.776 52.037 0.157 0.000 0.631 95 A CB -1.502 17.671 19.000 0.288 0.000 0.822 95 A HN 0.702 nan 8.150 nan 0.000 0.447 96 W N 0.577 121.777 121.300 -0.167 0.000 2.358 96 W HA -0.069 4.590 4.660 -0.003 0.000 0.303 96 W C 2.452 178.754 176.519 -0.361 0.000 1.208 96 W CA 1.872 58.956 57.345 -0.435 0.000 1.274 96 W CB -0.453 28.564 29.460 -0.738 0.000 1.138 96 W HN 0.363 nan 8.180 nan 0.000 0.515 97 A N 0.282 122.774 122.820 -0.547 0.000 1.933 97 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 97 A C 1.923 179.125 177.584 -0.637 0.000 1.175 97 A CA 1.893 53.295 52.037 -1.059 0.000 0.628 97 A CB -0.699 17.483 19.000 -1.364 0.000 0.814 97 A HN 0.337 nan 8.150 nan 0.000 0.444 98 E N -0.060 119.928 120.200 -0.353 0.000 2.047 98 E HA -0.194 4.153 4.350 -0.005 0.000 0.191 98 E C 1.989 178.490 176.600 -0.165 0.000 0.987 98 E CA 1.531 57.807 56.400 -0.206 0.000 0.799 98 E CB -0.376 29.265 29.700 -0.099 0.000 0.752 98 E HN 0.557 nan 8.360 nan 0.000 0.449 99 K N 1.663 121.992 120.400 -0.118 0.000 2.059 99 K HA -0.150 4.167 4.320 -0.005 0.000 0.212 99 K C 1.977 178.511 176.600 -0.111 0.000 1.050 99 K CA 1.429 57.691 56.287 -0.042 0.000 0.927 99 K CB -0.462 32.102 32.500 0.105 0.000 0.714 99 K HN 0.321 nan 8.250 nan 0.000 0.447 100 I N -1.728 118.678 120.570 -0.273 0.000 3.858 100 I HA 0.191 4.358 4.170 -0.005 0.000 0.325 100 I C -0.667 175.318 176.117 -0.220 0.000 1.403 100 I CA -0.295 60.853 61.300 -0.253 0.000 1.169 100 I CB -0.513 37.243 38.000 -0.407 0.000 1.077 100 I HN 0.081 nan 8.210 nan 0.000 0.403 101 Q N 1.458 121.143 119.800 -0.192 0.000 2.372 101 Q HA -0.249 4.088 4.340 -0.005 0.000 0.333 101 Q C 1.149 177.065 176.000 -0.139 0.000 1.285 101 Q CA 0.707 56.425 55.803 -0.142 0.000 0.983 101 Q CB -0.837 27.861 28.738 -0.068 0.000 1.229 101 Q HN 0.845 nan 8.270 nan 0.000 0.442 102 A N -0.546 122.132 122.820 -0.237 0.000 2.252 102 A HA 0.085 4.402 4.320 -0.005 0.000 0.213 102 A C 0.683 178.275 177.584 0.015 0.000 1.188 102 A CA 0.059 52.035 52.037 -0.102 0.000 0.863 102 A CB 0.432 19.390 19.000 -0.070 0.000 0.893 102 A HN 0.271 nan 8.150 nan 0.000 0.495 103 K N 0.228 120.525 120.400 -0.171 0.000 2.202 103 K HA 0.145 4.463 4.320 -0.005 0.000 0.238 103 K C 0.836 177.442 176.600 0.010 0.000 1.070 103 K CA 0.512 56.762 56.287 -0.062 0.000 0.859 103 K CB 0.141 32.545 32.500 -0.160 0.000 1.140 103 K HN 0.328 nan 8.250 nan 0.000 0.515 104 D N -1.816 118.590 120.400 0.010 0.000 2.729 104 D HA -0.320 4.317 4.640 -0.005 0.000 0.190 104 D C 0.622 176.938 176.300 0.026 0.000 1.089 104 D CA 2.135 56.139 54.000 0.007 0.000 1.041 104 D CB -1.056 39.739 40.800 -0.007 0.000 1.112 104 D HN 0.495 nan 8.370 nan 0.000 0.413 105 A N -0.042 122.810 122.820 0.052 0.000 1.984 105 A HA 0.560 4.877 4.320 -0.005 0.000 0.203 105 A C 1.161 178.777 177.584 0.054 0.000 1.292 105 A CA 0.733 52.806 52.037 0.060 0.000 0.782 105 A CB 0.545 19.588 19.000 0.072 0.000 0.924 105 A HN 0.330 nan 8.150 nan 0.000 0.475 106 I N 0.590 121.214 120.570 0.090 0.000 2.545 106 I HA 0.255 4.423 4.170 -0.005 0.000 0.292 106 I C -1.026 175.086 176.117 -0.008 0.000 1.040 106 I CA -0.535 60.755 61.300 -0.017 0.000 1.068 106 I CB 2.257 40.187 38.000 -0.116 0.000 1.251 106 I HN 0.167 nan 8.210 nan 0.000 0.424 107 E N 5.214 125.334 120.200 -0.134 0.000 2.180 107 E HA 0.282 4.630 4.350 -0.005 0.000 0.283 107 E C -1.335 175.123 176.600 -0.237 0.000 1.061 107 E CA -0.246 56.085 56.400 -0.115 0.000 0.861 107 E CB 0.723 30.370 29.700 -0.089 0.000 1.056 107 E HN 0.221 nan 8.360 nan 0.000 0.407 108 F N 2.754 122.551 119.950 -0.255 0.000 2.408 108 F HA 0.325 4.849 4.527 -0.006 0.000 0.344 108 F C -0.194 175.431 175.800 -0.292 0.000 1.112 108 F CA -0.340 57.536 58.000 -0.207 0.000 1.096 108 F CB 0.524 39.434 39.000 -0.150 0.000 1.129 108 F HN 0.372 nan 8.300 nan 0.000 0.486 109 Y N 0.392 120.632 120.300 -0.099 0.000 2.570 109 Y HA 0.692 5.239 4.550 -0.005 0.000 0.345 109 Y C 0.528 176.375 175.900 -0.088 0.000 1.014 109 Y CA -1.202 56.808 58.100 -0.150 0.000 1.063 109 Y CB 2.071 40.335 38.460 -0.326 0.000 1.272 109 Y HN 0.653 nan 8.280 nan 0.000 0.477 110 G N -0.195 108.656 108.800 0.085 0.000 2.537 110 G HA2 0.453 4.410 3.960 -0.005 0.000 0.323 110 G HA3 0.453 4.410 3.960 -0.005 0.000 0.323 110 G C -1.503 173.352 174.900 -0.075 0.000 1.207 110 G CA -0.474 44.767 45.100 0.236 0.000 0.976 110 G HN 0.542 nan 8.290 nan 0.000 0.487 111 D N -0.232 120.451 120.400 0.472 0.000 3.118 111 D HA 0.090 4.727 4.640 -0.005 0.000 0.286 111 D C 1.088 177.853 176.300 0.775 0.000 1.255 111 D CA -0.745 53.595 54.000 0.566 0.000 0.748 111 D CB -0.220 40.790 40.800 0.350 0.000 1.332 111 D HN 0.171 nan 8.370 nan 0.000 0.575 112 F N 0.164 120.660 119.950 0.909 0.000 2.192 112 F HA -0.065 4.459 4.527 -0.005 0.000 0.301 112 F C 1.351 177.293 175.800 0.236 0.000 1.079 112 F CA 1.119 59.303 58.000 0.307 0.000 1.303 112 F CB -0.427 38.561 39.000 -0.020 0.000 1.024 112 F HN -0.024 nan 8.300 nan 0.000 0.494 113 D N 0.598 120.609 120.400 -0.648 0.000 2.117 113 D HA 0.011 4.648 4.640 -0.005 0.000 0.198 113 D C 2.385 178.632 176.300 -0.089 0.000 0.982 113 D CA 2.086 55.778 54.000 -0.514 0.000 0.828 113 D CB -0.791 39.831 40.800 -0.297 0.000 0.967 113 D HN 0.556 nan 8.370 nan 0.000 0.464 114 G N -0.295 108.562 108.800 0.096 0.000 2.176 114 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.253 114 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.253 114 G C 1.293 176.285 174.900 0.153 0.000 0.979 114 G CA 1.288 46.482 45.100 0.157 0.000 0.641 114 G HN 0.442 nan 8.290 nan 0.000 0.530 115 S N -0.401 115.369 115.700 0.117 0.000 2.383 115 S HA -0.032 4.435 4.470 -0.005 0.000 0.229 115 S C 1.972 176.633 174.600 0.101 0.000 1.030 115 S CA 1.717 59.968 58.200 0.086 0.000 1.002 115 S CB -0.387 62.864 63.200 0.085 0.000 0.829 115 S HN 1.022 nan 8.310 nan 0.000 0.467 116 F N 2.974 122.926 119.950 0.003 0.000 2.075 116 F HA -0.066 4.458 4.527 -0.005 0.000 0.297 116 F C 2.262 177.962 175.800 -0.167 0.000 1.113 116 F CA 1.921 59.856 58.000 -0.108 0.000 1.218 116 F CB -0.866 38.029 39.000 -0.175 0.000 0.984 116 F HN 0.234 nan 8.300 nan 0.000 0.472 117 H N -0.502 118.535 119.070 -0.056 0.000 2.423 117 H HA -0.065 4.488 4.556 -0.005 0.000 0.297 117 H C 2.209 177.396 175.328 -0.234 0.000 1.075 117 H CA 1.639 57.559 56.048 -0.214 0.000 1.342 117 H CB -0.282 29.468 29.762 -0.021 0.000 1.395 117 H HN 0.231 nan 8.280 nan 0.000 0.530 118 K N 0.641 121.025 120.400 -0.027 0.000 2.097 118 K HA -0.145 4.172 4.320 -0.005 0.000 0.206 118 K C 2.196 178.714 176.600 -0.137 0.000 1.049 118 K CA 1.428 57.677 56.287 -0.063 0.000 0.933 118 K CB 0.019 32.503 32.500 -0.026 0.000 0.717 118 K HN 0.380 nan 8.250 nan 0.000 0.442 119 S N 0.077 115.661 115.700 -0.193 0.000 2.481 119 S HA -0.045 4.422 4.470 -0.005 0.000 0.231 119 S C 1.549 175.970 174.600 -0.299 0.000 0.996 119 S CA 0.611 58.678 58.200 -0.221 0.000 0.942 119 S CB -0.122 62.943 63.200 -0.224 0.000 0.768 119 S HN 0.327 nan 8.310 nan 0.000 0.520 120 L N 0.333 121.317 121.223 -0.398 0.000 2.693 120 L HA 0.383 4.720 4.340 -0.005 0.000 0.235 120 L C 0.126 176.798 176.870 -0.331 0.000 1.127 120 L CA -0.053 54.526 54.840 -0.436 0.000 0.914 120 L CB -0.450 41.196 42.059 -0.688 0.000 1.193 120 L HN 0.217 nan 8.230 nan 0.000 0.502 121 E N 0.926 120.981 120.200 -0.242 0.000 2.389 121 E HA -0.210 4.137 4.350 -0.005 0.000 0.243 121 E C 0.238 176.731 176.600 -0.178 0.000 1.154 121 E CA 0.187 56.485 56.400 -0.169 0.000 0.723 121 E CB -1.422 28.193 29.700 -0.143 0.000 1.261 121 E HN 0.479 nan 8.360 nan 0.000 0.390 122 L N 0.698 121.805 121.223 -0.192 0.000 3.062 122 L HA 0.144 4.481 4.340 -0.005 0.000 0.255 122 L C 0.807 177.649 176.870 -0.047 0.000 1.274 122 L CA 0.112 54.845 54.840 -0.179 0.000 1.047 122 L CB 0.227 42.048 42.059 -0.397 0.000 1.402 122 L HN 0.130 nan 8.230 nan 0.000 0.550 123 T N -3.551 110.980 114.554 -0.038 0.000 2.895 123 T HA 0.557 4.904 4.350 -0.005 0.000 0.283 123 T C -0.148 174.538 174.700 -0.022 0.000 1.014 123 T CA -0.559 61.527 62.100 -0.024 0.000 1.037 123 T CB 2.732 71.593 68.868 -0.011 0.000 1.006 123 T HN -0.012 nan 8.240 nan 0.000 0.468 124 T N 0.765 115.311 114.554 -0.013 0.000 2.900 124 T HA 0.383 4.730 4.350 -0.005 0.000 0.303 124 T C -1.769 172.930 174.700 -0.002 0.000 1.142 124 T CA -0.689 61.409 62.100 -0.005 0.000 1.007 124 T CB 1.849 70.721 68.868 0.007 0.000 1.156 124 T HN 0.762 nan 8.240 nan 0.000 0.490 125 D N 3.279 123.679 120.400 0.000 0.000 2.339 125 D HA 0.253 4.890 4.640 -0.005 0.000 0.241 125 D C 0.275 176.579 176.300 0.007 0.000 1.183 125 D CA -0.241 53.760 54.000 0.003 0.000 0.859 125 D CB 0.322 41.123 40.800 0.002 0.000 1.067 125 D HN 0.479 nan 8.370 nan 0.000 0.484 126 L N 3.241 124.469 121.223 0.008 0.000 3.094 126 L HA 0.154 4.491 4.340 -0.005 0.000 0.254 126 L C 1.538 178.415 176.870 0.011 0.000 1.298 126 L CA -0.247 54.600 54.840 0.011 0.000 1.050 126 L CB 0.191 42.257 42.059 0.012 0.000 1.420 126 L HN 0.228 nan 8.230 nan 0.000 0.548 127 S N 0.663 116.369 115.700 0.010 0.000 2.447 127 S HA -0.097 4.370 4.470 -0.005 0.000 0.233 127 S C 2.219 176.826 174.600 0.011 0.000 1.006 127 S CA 1.143 59.349 58.200 0.010 0.000 0.957 127 S CB 0.188 63.393 63.200 0.009 0.000 0.773 127 S HN 0.610 nan 8.310 nan 0.000 0.507 128 A N 1.352 124.178 122.820 0.011 0.000 1.969 128 A HA 0.137 4.454 4.320 -0.005 0.000 0.218 128 A C 2.120 179.711 177.584 0.013 0.000 1.169 128 A CA 1.412 53.455 52.037 0.011 0.000 0.635 128 A CB -0.898 18.108 19.000 0.011 0.000 0.810 128 A HN 0.508 nan 8.150 nan 0.000 0.445 129 G N -1.521 107.287 108.800 0.014 0.000 2.985 129 G HA2 0.339 4.296 3.960 -0.005 0.000 0.209 129 G HA3 0.339 4.296 3.960 -0.005 0.000 0.209 129 G C 0.647 175.556 174.900 0.015 0.000 1.165 129 G CA 0.452 45.561 45.100 0.016 0.000 0.776 129 G HN 0.662 nan 8.290 nan 0.000 0.541 130 L N -1.957 119.274 121.223 0.014 0.000 4.800 130 L HA -0.138 4.199 4.340 -0.005 0.000 0.412 130 L C -0.101 176.778 176.870 0.015 0.000 1.063 130 L CA 0.008 54.856 54.840 0.014 0.000 1.114 130 L CB -1.932 40.135 42.059 0.014 0.000 2.089 130 L HN 0.145 nan 8.230 nan 0.000 0.686 131 L N -0.541 120.691 121.223 0.015 0.000 2.331 131 L HA 0.725 5.062 4.340 -0.005 0.000 0.275 131 L C 1.420 178.299 176.870 0.015 0.000 1.022 131 L CA -0.016 54.833 54.840 0.015 0.000 0.812 131 L CB 1.458 43.523 42.059 0.010 0.000 1.257 131 L HN 0.038 nan 8.230 nan 0.000 0.435 132 G N 2.137 110.949 108.800 0.019 0.000 2.608 132 G HA2 0.167 4.124 3.960 -0.005 0.000 0.212 132 G HA3 0.167 4.124 3.960 -0.005 0.000 0.212 132 G C 0.250 175.158 174.900 0.013 0.000 1.572 132 G CA -0.602 44.509 45.100 0.018 0.000 1.064 132 G HN 0.328 nan 8.290 nan 0.000 0.556 133 I N 1.653 122.231 120.570 0.013 0.000 2.452 133 I HA 0.298 4.466 4.170 -0.005 0.000 0.287 133 I C 0.544 176.663 176.117 0.002 0.000 1.079 133 I CA 0.226 61.529 61.300 0.006 0.000 1.387 133 I CB 0.335 38.339 38.000 0.006 0.000 1.404 133 I HN 0.315 nan 8.210 nan 0.000 0.522 134 R N 3.584 124.078 120.500 -0.010 0.000 3.018 134 R HA 0.521 4.859 4.340 -0.005 0.000 0.243 134 R C -0.155 176.103 176.300 -0.069 0.000 1.315 134 R CA -0.737 55.344 56.100 -0.033 0.000 1.039 134 R CB 1.309 31.597 30.300 -0.020 0.000 1.315 134 R HN 0.639 nan 8.270 nan 0.000 0.492 135 S N -0.289 115.325 115.700 -0.144 0.000 2.672 135 S HA 0.306 4.773 4.470 -0.005 0.000 0.276 135 S C 0.038 174.654 174.600 0.027 0.000 1.207 135 S CA -0.661 57.428 58.200 -0.185 0.000 1.002 135 S CB 1.208 64.044 63.200 -0.606 0.000 0.998 135 S HN 0.363 nan 8.310 nan 0.000 0.542 136 E N 0.434 120.706 120.200 0.120 0.000 2.385 136 E HA 0.217 4.564 4.350 -0.005 0.000 0.254 136 E C -0.179 176.637 176.600 0.360 0.000 1.228 136 E CA -0.656 55.851 56.400 0.178 0.000 0.956 136 E CB 0.538 30.319 29.700 0.134 0.000 1.116 136 E HN 0.627 nan 8.360 nan 0.000 0.507 137 R N 1.829 122.512 120.500 0.304 0.000 2.196 137 R HA 0.163 4.500 4.340 -0.005 0.000 0.340 137 R C -0.965 175.599 176.300 0.441 0.000 1.043 137 R CA -0.371 55.933 56.100 0.340 0.000 0.883 137 R CB 0.419 30.826 30.300 0.179 0.000 1.078 137 R HN 0.472 nan 8.270 nan 0.000 0.462 138 W N 1.797 123.250 121.300 0.256 0.000 3.038 138 W HA 0.617 5.276 4.660 -0.003 0.000 0.347 138 W C -1.713 175.001 176.519 0.324 0.000 1.219 138 W CA -1.219 56.267 57.345 0.236 0.000 1.142 138 W CB 0.698 30.264 29.460 0.178 0.000 1.484 138 W HN 0.588 nan 8.180 nan 0.000 0.586 139 S N 0.682 116.583 115.700 0.335 0.000 2.550 139 S HA 0.886 5.353 4.470 -0.005 0.000 0.270 139 S C -1.268 173.530 174.600 0.330 0.000 1.145 139 S CA -0.320 57.979 58.200 0.164 0.000 0.852 139 S CB 1.695 65.074 63.200 0.299 0.000 1.119 139 S HN 1.662 nan 8.310 nan 0.000 0.465 140 A N 1.088 124.066 122.820 0.264 0.000 2.605 140 A HA 0.688 5.005 4.320 -0.005 0.000 0.294 140 A C -2.201 175.589 177.584 0.343 0.000 1.062 140 A CA -0.674 51.578 52.037 0.357 0.000 0.682 140 A CB 1.116 20.413 19.000 0.495 0.000 1.278 140 A HN 1.484 nan 8.150 nan 0.000 0.410 141 Y N 1.866 122.277 120.300 0.184 0.000 2.342 141 Y HA 0.604 5.151 4.550 -0.004 0.000 0.338 141 Y C -1.077 174.914 175.900 0.152 0.000 0.965 141 Y CA -1.152 57.043 58.100 0.159 0.000 1.159 141 Y CB 1.423 39.974 38.460 0.152 0.000 1.157 141 Y HN 0.517 nan 8.280 nan 0.000 0.486 142 V N 7.181 127.036 119.914 -0.098 0.000 2.444 142 V HA 0.440 4.557 4.120 -0.005 0.000 0.294 142 V C -0.743 175.209 176.094 -0.238 0.000 1.022 142 V CA -1.026 61.201 62.300 -0.122 0.000 0.850 142 V CB 1.455 33.343 31.823 0.107 0.000 0.992 142 V HN 0.543 nan 8.190 nan 0.000 0.426 143 V N 3.616 123.361 119.914 -0.281 0.000 2.347 143 V HA 0.368 4.485 4.120 -0.005 0.000 0.280 143 V C 0.505 176.556 176.094 -0.070 0.000 1.021 143 V CA -0.259 61.919 62.300 -0.204 0.000 0.847 143 V CB 1.004 32.690 31.823 -0.228 0.000 0.990 143 V HN 1.091 nan 8.190 nan 0.000 0.444 144 D N 4.585 124.978 120.400 -0.011 0.000 2.686 144 D HA -0.191 4.446 4.640 -0.005 0.000 0.235 144 D C 1.284 177.591 176.300 0.012 0.000 1.160 144 D CA 1.931 55.941 54.000 0.016 0.000 0.645 144 D CB -1.043 39.756 40.800 -0.001 0.000 1.039 144 D HN 1.406 nan 8.370 nan 0.000 0.423 145 G N -0.506 108.316 108.800 0.036 0.000 2.205 145 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.261 145 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.261 145 G C 0.348 175.172 174.900 -0.127 0.000 0.980 145 G CA 0.620 45.682 45.100 -0.064 0.000 0.632 145 G HN 0.598 nan 8.290 nan 0.000 0.533 146 K N 0.563 120.909 120.400 -0.091 0.000 2.185 146 K HA 0.543 4.860 4.320 -0.005 0.000 0.269 146 K C 0.138 176.680 176.600 -0.096 0.000 0.987 146 K CA -0.755 55.477 56.287 -0.093 0.000 0.865 146 K CB 2.600 35.061 32.500 -0.066 0.000 1.090 146 K HN 0.012 nan 8.250 nan 0.000 0.450 147 V N 5.339 125.204 119.914 -0.081 0.000 2.397 147 V HA -0.004 4.113 4.120 -0.005 0.000 0.262 147 V C 1.069 177.160 176.094 -0.004 0.000 1.047 147 V CA 0.146 62.424 62.300 -0.038 0.000 1.003 147 V CB 0.329 32.135 31.823 -0.030 0.000 1.037 147 V HN 0.663 nan 8.190 nan 0.000 0.480 148 K N 3.381 123.786 120.400 0.008 0.000 2.262 148 K HA 0.334 4.651 4.320 -0.005 0.000 0.200 148 K C 0.627 177.311 176.600 0.141 0.000 1.049 148 K CA 0.771 57.098 56.287 0.068 0.000 0.979 148 K CB 0.556 33.106 32.500 0.083 0.000 0.773 148 K HN 0.692 nan 8.250 nan 0.000 0.474 149 A N 1.084 124.016 122.820 0.186 0.000 2.459 149 A HA 0.607 4.924 4.320 -0.005 0.000 0.296 149 A C -1.758 175.947 177.584 0.203 0.000 1.039 149 A CA -0.725 51.430 52.037 0.197 0.000 0.698 149 A CB 1.338 20.486 19.000 0.247 0.000 1.261 149 A HN 0.085 nan 8.150 nan 0.000 0.405 150 L N 2.215 123.540 121.223 0.169 0.000 2.408 150 L HA 0.695 5.033 4.340 -0.005 0.000 0.268 150 L C -1.520 175.463 176.870 0.188 0.000 0.986 150 L CA -0.341 54.616 54.840 0.194 0.000 0.820 150 L CB 2.043 44.175 42.059 0.122 0.000 1.303 150 L HN 0.672 nan 8.230 nan 0.000 0.411 151 N N 4.278 123.130 118.700 0.253 0.000 2.461 151 N HA 0.539 5.276 4.740 -0.005 0.000 0.284 151 N C -1.644 174.030 175.510 0.273 0.000 1.049 151 N CA -0.301 52.881 53.050 0.220 0.000 0.889 151 N CB 2.734 41.348 38.487 0.212 0.000 1.365 151 N HN 0.338 nan 8.380 nan 0.000 0.499 152 V N 1.995 122.026 119.914 0.196 0.000 2.407 152 V HA 0.210 4.327 4.120 -0.005 0.000 0.291 152 V C 0.235 176.412 176.094 0.139 0.000 1.018 152 V CA -0.876 61.544 62.300 0.200 0.000 0.842 152 V CB 1.856 33.751 31.823 0.120 0.000 0.996 152 V HN 0.441 nan 8.190 nan 0.000 0.426 153 E N 2.673 122.960 120.200 0.145 0.000 2.437 153 E HA -0.038 4.309 4.350 -0.005 0.000 0.263 153 E C 1.031 177.673 176.600 0.070 0.000 1.030 153 E CA 0.189 56.643 56.400 0.089 0.000 0.934 153 E CB 1.146 30.890 29.700 0.074 0.000 0.943 153 E HN 0.832 nan 8.360 nan 0.000 0.444 154 E N 1.096 121.325 120.200 0.049 0.000 2.152 154 E HA -0.093 4.254 4.350 -0.005 0.000 0.192 154 E C 0.078 176.699 176.600 0.035 0.000 0.983 154 E CA 0.462 56.884 56.400 0.037 0.000 0.818 154 E CB 0.366 30.083 29.700 0.028 0.000 0.758 154 E HN 0.212 nan 8.360 nan 0.000 0.467 155 S N -0.073 115.649 115.700 0.036 0.000 2.594 155 S HA 0.275 4.742 4.470 -0.005 0.000 0.296 155 S C -2.116 172.509 174.600 0.042 0.000 1.124 155 S CA -1.756 56.465 58.200 0.034 0.000 1.011 155 S CB 1.668 64.884 63.200 0.027 0.000 1.016 155 S HN -0.052 nan 8.310 nan 0.000 0.485 156 P HA -0.138 nan 4.420 nan 0.000 0.219 156 P C 1.060 178.391 177.300 0.052 0.000 1.144 156 P CA 1.223 64.361 63.100 0.063 0.000 0.806 156 P CB -0.151 31.586 31.700 0.061 0.000 0.771 157 S N -2.791 112.932 115.700 0.039 0.000 2.558 157 S HA 0.048 4.515 4.470 -0.005 0.000 0.217 157 S C 0.612 175.226 174.600 0.023 0.000 0.975 157 S CA -0.235 57.986 58.200 0.036 0.000 0.912 157 S CB -0.473 62.748 63.200 0.034 0.000 0.776 157 S HN -0.001 nan 8.310 nan 0.000 0.526 158 D N 1.293 121.702 120.400 0.015 0.000 2.225 158 D HA 0.455 5.092 4.640 -0.005 0.000 0.249 158 D C -0.421 175.857 176.300 -0.036 0.000 1.052 158 D CA -0.413 53.587 54.000 0.000 0.000 0.909 158 D CB 1.908 42.714 40.800 0.009 0.000 1.186 158 D HN 0.004 nan 8.370 nan 0.000 0.431 159 V N 2.735 122.618 119.914 -0.051 0.000 2.666 159 V HA 0.135 4.252 4.120 -0.005 0.000 0.306 159 V C 1.134 177.194 176.094 -0.057 0.000 1.156 159 V CA -0.319 61.912 62.300 -0.115 0.000 1.274 159 V CB 0.223 31.970 31.823 -0.127 0.000 1.536 159 V HN 0.417 nan 8.190 nan 0.000 0.640 160 K N 0.929 121.313 120.400 -0.026 0.000 2.202 160 K HA 0.080 4.397 4.320 -0.005 0.000 0.201 160 K C 1.597 178.202 176.600 0.009 0.000 1.051 160 K CA 1.376 57.661 56.287 -0.005 0.000 0.977 160 K CB 0.506 33.010 32.500 0.007 0.000 0.792 160 K HN 0.546 nan 8.250 nan 0.000 0.469 161 V N -2.089 117.841 119.914 0.025 0.000 3.548 161 V HA 0.120 4.238 4.120 -0.005 0.000 0.279 161 V C 1.338 177.489 176.094 0.095 0.000 1.446 161 V CA 0.397 62.730 62.300 0.056 0.000 1.023 161 V CB 0.739 32.604 31.823 0.070 0.000 0.820 161 V HN 0.155 nan 8.190 nan 0.000 0.438 162 S N 0.611 116.368 115.700 0.096 0.000 2.577 162 S HA 0.410 4.877 4.470 -0.005 0.000 0.219 162 S C 1.167 175.937 174.600 0.283 0.000 0.962 162 S CA 0.325 58.650 58.200 0.207 0.000 0.921 162 S CB -0.271 63.073 63.200 0.240 0.000 0.789 162 S HN 0.920 nan 8.310 nan 0.000 0.497 163 G N 0.582 109.447 108.800 0.109 0.000 2.636 163 G HA2 0.489 4.446 3.960 -0.005 0.000 0.246 163 G HA3 0.489 4.446 3.960 -0.005 0.000 0.246 163 G C 1.039 175.829 174.900 -0.183 0.000 1.216 163 G CA -0.271 44.845 45.100 0.026 0.000 0.854 163 G HN 0.429 nan 8.290 nan 0.000 0.572 164 A N 0.433 122.812 122.820 -0.736 0.000 1.902 164 A HA -0.038 4.279 4.320 -0.005 0.000 0.217 164 A C 2.175 179.561 177.584 -0.331 0.000 1.181 164 A CA 2.146 53.570 52.037 -1.021 0.000 0.623 164 A CB -0.440 17.795 19.000 -1.274 0.000 0.818 164 A HN 0.659 nan 8.150 nan 0.000 0.443 165 E N -0.151 119.895 120.200 -0.257 0.000 2.097 165 E HA -0.136 4.211 4.350 -0.005 0.000 0.196 165 E C 1.985 178.518 176.600 -0.111 0.000 1.000 165 E CA 1.934 58.232 56.400 -0.170 0.000 0.804 165 E CB -0.909 28.719 29.700 -0.120 0.000 0.740 165 E HN 0.568 nan 8.360 nan 0.000 0.454 166 T N 0.931 115.448 114.554 -0.061 0.000 2.639 166 T HA -0.123 4.224 4.350 -0.005 0.000 0.261 166 T C 1.907 176.620 174.700 0.021 0.000 1.053 166 T CA 1.119 63.214 62.100 -0.009 0.000 1.158 166 T CB -0.438 68.447 68.868 0.028 0.000 0.863 166 T HN 0.089 nan 8.240 nan 0.000 0.413 167 I N 1.278 121.900 120.570 0.087 0.000 2.248 167 I HA -0.139 4.028 4.170 -0.005 0.000 0.248 167 I C 2.012 178.185 176.117 0.093 0.000 1.107 167 I CA 1.008 62.402 61.300 0.157 0.000 1.373 167 I CB -0.446 37.739 38.000 0.308 0.000 1.055 167 I HN 0.118 nan 8.210 nan 0.000 0.418 168 L N 0.827 122.056 121.223 0.010 0.000 2.046 168 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 168 L C 2.285 179.052 176.870 -0.171 0.000 1.077 168 L CA 2.220 56.930 54.840 -0.217 0.000 0.747 168 L CB -1.612 40.156 42.059 -0.485 0.000 0.896 168 L HN 0.318 nan 8.230 nan 0.000 0.432 169 G N -1.899 106.834 108.800 -0.112 0.000 2.776 169 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.209 169 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.209 169 G C 1.268 176.136 174.900 -0.052 0.000 1.145 169 G CA 0.403 45.453 45.100 -0.083 0.000 0.791 169 G HN 0.576 nan 8.290 nan 0.000 0.530 170 Q N -0.656 119.119 119.800 -0.042 0.000 2.352 170 Q HA 0.304 4.641 4.340 -0.005 0.000 0.212 170 Q C 0.856 176.824 176.000 -0.054 0.000 0.888 170 Q CA -0.258 55.539 55.803 -0.009 0.000 0.934 170 Q CB 0.779 29.547 28.738 0.051 0.000 1.093 170 Q HN 0.434 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.458 120.570 -0.186 0.000 2.984 171 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 171 I CA 0.000 61.080 61.300 -0.366 0.000 1.566 171 I CB 0.000 37.658 38.000 -0.571 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494