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 1axs_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LMKPGASVKI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILGSGGTHYN EKFKGKATFT ADKSSNTAYM QLTSEDSAVY YcARGHSYYF DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SSLXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE YDG 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 V N 1.823 121.638 119.914 -0.165 0.000 2.763 2 V HA 0.142 4.262 4.120 0.001 0.000 0.306 2 V C -0.016 175.949 176.094 -0.215 0.000 1.059 2 V CA 0.965 63.082 62.300 -0.304 0.000 1.138 2 V CB 0.845 32.090 31.823 -0.963 0.000 0.940 2 V HN 0.629 nan 8.190 nan 0.000 0.489 3 Q N 3.654 123.388 119.800 -0.110 0.000 2.438 3 Q HA 0.552 4.892 4.340 0.001 0.000 0.272 3 Q C -2.461 173.549 176.000 0.016 0.000 0.994 3 Q CA -0.818 54.967 55.803 -0.031 0.000 0.887 3 Q CB 1.723 30.458 28.738 -0.005 0.000 1.432 3 Q HN 0.546 nan 8.270 nan 0.000 0.392 4 L N 3.200 124.444 121.223 0.035 0.000 2.343 4 L HA 0.485 4.825 4.340 0.001 0.000 0.278 4 L C -1.127 175.768 176.870 0.042 0.000 0.996 4 L CA -0.339 54.524 54.840 0.038 0.000 0.831 4 L CB 1.873 43.945 42.059 0.022 0.000 1.232 4 L HN 0.631 nan 8.230 nan 0.000 0.413 5 L N 3.881 125.120 121.223 0.027 0.000 2.287 5 L HA 0.494 4.834 4.340 0.001 0.000 0.287 5 L C -0.182 176.710 176.870 0.037 0.000 1.022 5 L CA -0.197 54.662 54.840 0.031 0.000 0.814 5 L CB 1.574 43.643 42.059 0.016 0.000 1.217 5 L HN 0.696 nan 8.230 nan 0.000 0.420 6 E N 1.731 121.966 120.200 0.057 0.000 2.222 6 E HA 0.286 4.636 4.350 0.001 0.000 0.272 6 E C 0.009 176.655 176.600 0.078 0.000 0.982 6 E CA -0.531 55.919 56.400 0.083 0.000 0.842 6 E CB 1.619 31.380 29.700 0.103 0.000 1.144 6 E HN 0.709 nan 8.360 nan 0.000 0.397 7 S N 0.762 116.522 115.700 0.099 0.000 2.592 7 S HA 0.166 4.636 4.470 0.001 0.000 0.256 7 S C 0.708 175.343 174.600 0.058 0.000 1.369 7 S CA -0.544 57.705 58.200 0.080 0.000 0.984 7 S CB 0.510 63.770 63.200 0.101 0.000 0.919 7 S HN 0.589 nan 8.310 nan 0.000 0.576 8 G N -0.501 108.322 108.800 0.038 0.000 2.616 8 G HA2 0.533 4.493 3.960 0.001 0.000 0.268 8 G HA3 0.533 4.493 3.960 0.001 0.000 0.268 8 G C 0.269 175.177 174.900 0.013 0.000 1.213 8 G CA -0.599 44.511 45.100 0.017 0.000 0.926 8 G HN 1.227 nan 8.290 nan 0.000 0.523 9 A N -0.213 122.601 122.820 -0.008 0.000 2.583 9 A HA 0.424 4.744 4.320 0.001 0.000 0.231 9 A C 0.408 177.986 177.584 -0.010 0.000 1.065 9 A CA 0.557 52.584 52.037 -0.016 0.000 0.760 9 A CB 0.009 18.979 19.000 -0.051 0.000 1.001 9 A HN 0.679 nan 8.150 nan 0.000 0.509 10 E N -0.010 120.190 120.200 -0.001 0.000 2.343 10 E HA 0.515 4.865 4.350 0.001 0.000 0.278 10 E C -1.817 174.788 176.600 0.008 0.000 0.910 10 E CA -0.853 55.551 56.400 0.006 0.000 0.757 10 E CB 1.701 31.415 29.700 0.022 0.000 1.218 10 E HN 0.431 nan 8.360 nan 0.000 0.435 11 L N 2.565 123.795 121.223 0.013 0.000 2.385 11 L HA 0.627 4.968 4.340 0.001 0.000 0.273 11 L C -1.391 175.509 176.870 0.051 0.000 0.990 11 L CA -0.338 54.520 54.840 0.030 0.000 0.821 11 L CB 1.641 43.718 42.059 0.031 0.000 1.279 11 L HN 0.602 nan 8.230 nan 0.000 0.412 12 M N 4.005 123.643 119.600 0.064 0.000 2.531 12 M HA 0.440 4.920 4.480 0.001 0.000 0.286 12 M C -0.861 175.483 176.300 0.074 0.000 1.232 12 M CA -0.774 54.561 55.300 0.058 0.000 0.877 12 M CB 2.733 35.356 32.600 0.038 0.000 1.726 12 M HN 0.515 nan 8.290 nan 0.000 0.463 13 K N 1.746 122.184 120.400 0.063 0.000 2.138 13 K HA 0.509 4.829 4.320 0.001 0.000 0.251 13 K C -2.560 174.070 176.600 0.051 0.000 1.015 13 K CA -1.452 54.874 56.287 0.064 0.000 0.917 13 K CB -0.125 32.406 32.500 0.051 0.000 1.021 13 K HN 0.310 nan 8.250 nan 0.000 0.485 14 P HA -0.042 nan 4.420 nan 0.000 0.269 14 P C 0.754 178.069 177.300 0.025 0.000 1.215 14 P CA 0.571 63.694 63.100 0.039 0.000 0.780 14 P CB 0.398 32.122 31.700 0.039 0.000 0.898 15 G N 0.150 108.960 108.800 0.018 0.000 2.304 15 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 15 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 15 G C 0.526 175.428 174.900 0.003 0.000 1.014 15 G CA 0.406 45.511 45.100 0.007 0.000 0.619 15 G HN 0.895 nan 8.290 nan 0.000 0.525 16 A N -0.302 122.523 122.820 0.008 0.000 2.275 16 A HA 0.885 5.206 4.320 0.001 0.000 0.282 16 A C 0.792 178.372 177.584 -0.006 0.000 1.275 16 A CA 1.154 53.192 52.037 0.002 0.000 0.842 16 A CB 0.832 19.838 19.000 0.010 0.000 1.280 16 A HN 1.990 nan 8.150 nan 0.000 0.508 17 S N -2.282 113.409 115.700 -0.014 0.000 2.632 17 S HA 0.689 5.160 4.470 0.001 0.000 0.289 17 S C -1.231 173.350 174.600 -0.031 0.000 1.115 17 S CA -0.268 57.914 58.200 -0.029 0.000 0.889 17 S CB 1.487 64.662 63.200 -0.041 0.000 1.116 17 S HN 1.718 nan 8.310 nan 0.000 0.486 18 V N 1.381 121.265 119.914 -0.050 0.000 3.114 18 V HA 0.828 4.948 4.120 0.001 0.000 0.308 18 V C -1.619 174.432 176.094 -0.072 0.000 1.168 18 V CA -0.779 61.491 62.300 -0.050 0.000 1.015 18 V CB 2.414 34.210 31.823 -0.045 0.000 1.050 18 V HN 1.090 nan 8.190 nan 0.000 0.433 19 K N 4.753 125.127 120.400 -0.044 0.000 2.604 19 K HA 0.628 4.949 4.320 0.001 0.000 0.247 19 K C -1.467 175.159 176.600 0.043 0.000 0.956 19 K CA -0.302 55.971 56.287 -0.025 0.000 0.896 19 K CB 1.181 33.664 32.500 -0.028 0.000 1.131 19 K HN 0.610 nan 8.250 nan 0.000 0.440 20 I N 3.481 124.069 120.570 0.030 0.000 2.365 20 I HA 0.270 4.440 4.170 0.001 0.000 0.291 20 I C 0.018 176.295 176.117 0.267 0.000 1.004 20 I CA -0.542 60.833 61.300 0.125 0.000 1.311 20 I CB 1.801 39.870 38.000 0.115 0.000 1.401 20 I HN 0.633 nan 8.210 nan 0.000 0.491 21 S N 4.359 120.221 115.700 0.271 0.000 2.651 21 S HA 0.570 5.040 4.470 0.001 0.000 0.291 21 S C -0.609 174.083 174.600 0.152 0.000 1.141 21 S CA -0.809 57.486 58.200 0.159 0.000 1.027 21 S CB 1.933 65.227 63.200 0.156 0.000 1.043 21 S HN 0.763 nan 8.310 nan 0.000 0.530 22 c N 2.916 121.529 118.600 0.021 0.000 2.789 22 c HA 0.461 5.032 4.570 0.001 0.000 0.324 22 c C -0.615 173.445 174.090 -0.049 0.000 1.042 22 c CA -0.739 55.601 56.329 0.019 0.000 1.396 22 c CB -0.249 42.245 42.510 -0.027 0.000 1.870 22 c HN 0.891 nan 8.230 nan 0.000 0.470 23 K N 3.831 124.201 120.400 -0.049 0.000 2.316 23 K HA 0.504 4.824 4.320 0.001 0.000 0.289 23 K C 0.553 177.131 176.600 -0.036 0.000 1.070 23 K CA 0.181 56.417 56.287 -0.085 0.000 0.928 23 K CB 1.393 33.851 32.500 -0.070 0.000 1.039 23 K HN 0.884 nan 8.250 nan 0.000 0.480 24 A N 2.997 125.788 122.820 -0.049 0.000 2.313 24 A HA 0.529 4.850 4.320 0.001 0.000 0.261 24 A C -0.071 177.487 177.584 -0.045 0.000 1.090 24 A CA 0.102 52.187 52.037 0.081 0.000 0.807 24 A CB 0.743 19.889 19.000 0.243 0.000 1.055 24 A HN 0.646 nan 8.150 nan 0.000 0.492 25 T N -1.187 113.380 114.554 0.021 0.000 3.003 25 T HA 0.508 4.859 4.350 0.001 0.000 0.354 25 T C 0.310 175.033 174.700 0.039 0.000 1.651 25 T CA 0.601 62.678 62.100 -0.037 0.000 1.103 25 T CB 1.054 69.904 68.868 -0.028 0.000 1.450 25 T HN 2.442 nan 8.240 nan 0.000 0.484 26 G N 1.751 110.542 108.800 -0.015 0.000 2.143 26 G HA2 -0.159 3.802 3.960 0.001 0.000 0.248 26 G HA3 -0.159 3.802 3.960 0.001 0.000 0.248 26 G C -0.247 174.714 174.900 0.101 0.000 0.991 26 G CA 1.336 46.446 45.100 0.016 0.000 0.689 26 G HN 1.815 nan 8.290 nan 0.000 0.522 27 Y N -3.446 116.810 120.300 -0.073 0.000 2.741 27 Y HA 0.600 5.150 4.550 0.001 0.000 0.339 27 Y C -0.044 175.915 175.900 0.098 0.000 1.226 27 Y CA -0.955 57.127 58.100 -0.031 0.000 1.072 27 Y CB 0.109 38.461 38.460 -0.181 0.000 1.331 27 Y HN 0.301 nan 8.280 nan 0.000 0.453 28 T N 3.559 118.205 114.554 0.153 0.000 2.771 28 T HA 0.038 4.389 4.350 0.001 0.000 0.277 28 T C 0.650 175.407 174.700 0.096 0.000 0.919 28 T CA 0.137 62.320 62.100 0.138 0.000 1.163 28 T CB -0.455 68.594 68.868 0.301 0.000 0.876 28 T HN 0.622 nan 8.240 nan 0.000 0.545 29 F N 3.697 123.431 119.950 -0.360 0.000 2.154 29 F HA -0.223 4.305 4.527 0.001 0.000 0.301 29 F C 2.493 178.307 175.800 0.024 0.000 1.087 29 F CA 2.005 59.836 58.000 -0.281 0.000 1.274 29 F CB -0.388 38.456 39.000 -0.261 0.000 1.009 29 F HN 0.593 nan 8.300 nan 0.000 0.485 30 S N -0.710 115.013 115.700 0.038 0.000 2.402 30 S HA -0.155 4.315 4.470 0.001 0.000 0.229 30 S C 2.031 176.562 174.600 -0.115 0.000 1.021 30 S CA 1.121 59.271 58.200 -0.084 0.000 0.974 30 S CB -1.111 62.097 63.200 0.013 0.000 0.800 30 S HN 0.485 nan 8.310 nan 0.000 0.484 31 S N -0.315 115.391 115.700 0.011 0.000 2.558 31 S HA 0.334 4.804 4.470 0.001 0.000 0.217 31 S C -0.030 174.380 174.600 -0.318 0.000 0.975 31 S CA -0.625 57.528 58.200 -0.078 0.000 0.912 31 S CB -0.583 62.681 63.200 0.108 0.000 0.776 31 S HN 0.418 nan 8.310 nan 0.000 0.526 32 F N 1.034 120.988 119.950 0.007 0.000 2.458 32 F HA 0.553 5.080 4.527 0.001 0.000 0.336 32 F C -0.051 175.688 175.800 -0.102 0.000 1.114 32 F CA -1.629 56.378 58.000 0.011 0.000 0.987 32 F CB 0.692 39.777 39.000 0.140 0.000 1.130 32 F HN 0.105 nan 8.300 nan 0.000 0.458 33 W N 4.422 125.724 121.300 0.004 0.000 2.158 33 W HA 0.346 5.007 4.660 0.000 0.000 0.339 33 W C -0.316 176.164 176.519 -0.066 0.000 1.294 33 W CA -0.230 57.084 57.345 -0.051 0.000 1.231 33 W CB 0.325 29.764 29.460 -0.036 0.000 1.143 33 W HN 0.084 nan 8.180 nan 0.000 0.571 34 I N 3.921 124.558 120.570 0.111 0.000 2.362 34 I HA 0.155 4.325 4.170 0.001 0.000 0.289 34 I C 0.075 176.085 176.117 -0.178 0.000 0.994 34 I CA -0.997 60.239 61.300 -0.108 0.000 1.158 34 I CB 0.959 38.847 38.000 -0.186 0.000 1.315 34 I HN 0.371 nan 8.210 nan 0.000 0.451 35 E N 5.005 125.047 120.200 -0.263 0.000 2.283 35 E HA 0.365 4.715 4.350 0.001 0.000 0.267 35 E C -1.403 174.907 176.600 -0.484 0.000 1.045 35 E CA -0.338 55.934 56.400 -0.213 0.000 0.884 35 E CB 1.702 31.363 29.700 -0.065 0.000 1.106 35 E HN 0.376 nan 8.360 nan 0.000 0.408 36 W N 0.665 121.775 121.300 -0.316 0.000 2.781 36 W HA 0.414 5.075 4.660 0.001 0.000 0.333 36 W C -0.761 175.694 176.519 -0.108 0.000 1.047 36 W CA -0.775 56.457 57.345 -0.189 0.000 1.236 36 W CB 1.763 31.077 29.460 -0.244 0.000 1.394 36 W HN 0.245 nan 8.180 nan 0.000 0.466 37 V N 2.785 122.894 119.914 0.324 0.000 2.709 37 V HA 0.621 4.741 4.120 0.001 0.000 0.308 37 V C -0.966 175.347 176.094 0.364 0.000 1.062 37 V CA -1.245 61.246 62.300 0.318 0.000 0.901 37 V CB 1.765 33.826 31.823 0.396 0.000 1.003 37 V HN 0.506 nan 8.190 nan 0.000 0.425 38 K N 4.178 124.702 120.400 0.206 0.000 2.130 38 K HA 0.530 4.850 4.320 0.001 0.000 0.268 38 K C -0.735 175.909 176.600 0.074 0.000 0.983 38 K CA -0.560 55.742 56.287 0.024 0.000 0.893 38 K CB 1.421 33.950 32.500 0.049 0.000 1.066 38 K HN 0.928 nan 8.250 nan 0.000 0.450 39 Q N 4.611 124.388 119.800 -0.038 0.000 2.397 39 Q HA 0.227 4.567 4.340 0.001 0.000 0.260 39 Q C -1.303 174.696 176.000 -0.000 0.000 1.002 39 Q CA -0.659 55.189 55.803 0.075 0.000 0.716 39 Q CB 1.136 30.010 28.738 0.227 0.000 1.258 39 Q HN 0.521 nan 8.270 nan 0.000 0.477 40 R N 3.888 124.413 120.500 0.043 0.000 2.407 40 R HA 0.272 4.612 4.340 0.001 0.000 0.303 40 R C -1.796 174.601 176.300 0.163 0.000 0.981 40 R CA -1.868 54.257 56.100 0.042 0.000 0.905 40 R CB 1.168 31.403 30.300 -0.108 0.000 1.099 40 R HN 0.497 nan 8.270 nan 0.000 0.459 41 P HA -0.258 nan 4.420 nan 0.000 0.227 41 P C 0.857 178.246 177.300 0.149 0.000 1.141 41 P CA 1.874 65.054 63.100 0.134 0.000 0.964 41 P CB 0.153 31.928 31.700 0.126 0.000 0.784 42 G N -3.326 105.605 108.800 0.219 0.000 3.502 42 G HA2 0.014 3.975 3.960 0.001 0.000 0.267 42 G HA3 0.014 3.975 3.960 0.001 0.000 0.267 42 G C 0.614 175.485 174.900 -0.047 0.000 1.090 42 G CA -0.054 45.089 45.100 0.071 0.000 0.795 42 G HN 0.429 nan 8.290 nan 0.000 0.535 43 H N -0.032 119.076 119.070 0.063 0.000 2.784 43 H HA 0.246 4.802 4.556 0.000 0.000 0.273 43 H C 1.816 177.192 175.328 0.081 0.000 1.112 43 H CA -0.088 56.006 56.048 0.076 0.000 1.162 43 H CB 1.328 31.146 29.762 0.094 0.000 1.586 43 H HN 0.419 nan 8.280 nan 0.000 0.548 44 G N 2.054 110.953 108.800 0.165 0.000 2.574 44 G HA2 -0.324 3.636 3.960 0.001 0.000 0.282 44 G HA3 -0.324 3.636 3.960 0.001 0.000 0.282 44 G C -0.137 174.851 174.900 0.147 0.000 1.257 44 G CA -0.137 45.035 45.100 0.120 0.000 0.956 44 G HN 0.214 nan 8.290 nan 0.000 0.560 45 L N 0.723 122.026 121.223 0.135 0.000 2.312 45 L HA 0.651 4.992 4.340 0.001 0.000 0.281 45 L C 0.455 177.457 176.870 0.220 0.000 1.070 45 L CA -0.268 54.678 54.840 0.176 0.000 0.805 45 L CB 1.547 43.701 42.059 0.158 0.000 1.174 45 L HN 0.701 nan 8.230 nan 0.000 0.434 46 E N 1.708 122.061 120.200 0.255 0.000 2.234 46 E HA 0.193 4.543 4.350 0.001 0.000 0.266 46 E C -1.758 175.028 176.600 0.311 0.000 0.877 46 E CA -0.791 55.786 56.400 0.295 0.000 0.758 46 E CB 1.838 31.726 29.700 0.315 0.000 1.170 46 E HN 0.445 nan 8.360 nan 0.000 0.415 47 W N 7.099 128.484 121.300 0.143 0.000 2.358 47 W HA 0.253 4.914 4.660 0.001 0.000 0.307 47 W C 0.232 176.775 176.519 0.041 0.000 1.203 47 W CA -0.311 57.094 57.345 0.101 0.000 1.279 47 W CB 0.388 29.906 29.460 0.097 0.000 1.264 47 W HN 0.631 nan 8.180 nan 0.000 0.474 48 I N 4.752 125.026 120.570 -0.494 0.000 2.339 48 I HA 0.236 4.406 4.170 0.001 0.000 0.245 48 I C 1.416 177.178 176.117 -0.592 0.000 1.096 48 I CA 1.130 62.046 61.300 -0.639 0.000 1.408 48 I CB -0.806 36.950 38.000 -0.406 0.000 1.092 48 I HN 0.551 nan 8.210 nan 0.000 0.423 49 G N 1.087 109.190 108.800 -1.161 0.000 2.343 49 G HA2 0.233 4.193 3.960 0.001 0.000 0.289 49 G HA3 0.233 4.193 3.960 0.001 0.000 0.289 49 G C -1.714 172.760 174.900 -0.709 0.000 1.295 49 G CA -0.622 43.748 45.100 -1.218 0.000 0.869 49 G HN 0.334 nan 8.290 nan 0.000 0.522 50 E N -1.510 118.551 120.200 -0.231 0.000 2.429 50 E HA 0.779 5.130 4.350 0.001 0.000 0.276 50 E C -1.152 175.525 176.600 0.128 0.000 0.953 50 E CA -1.137 55.249 56.400 -0.024 0.000 0.787 50 E CB 2.542 32.442 29.700 0.333 0.000 1.307 50 E HN 0.703 nan 8.360 nan 0.000 0.458 51 I N 0.718 121.391 120.570 0.171 0.000 2.686 51 I HA 0.422 4.592 4.170 0.001 0.000 0.295 51 I C -0.768 175.226 176.117 -0.206 0.000 1.114 51 I CA -0.983 60.356 61.300 0.065 0.000 1.038 51 I CB 1.822 39.822 38.000 -0.001 0.000 1.238 51 I HN 0.431 nan 8.210 nan 0.000 0.420 52 L N 2.575 123.392 121.223 -0.678 0.000 2.299 52 L HA 0.572 4.912 4.340 0.001 0.000 0.268 52 L C 1.583 178.127 176.870 -0.543 0.000 1.012 52 L CA 0.285 54.496 54.840 -1.048 0.000 0.816 52 L CB 1.673 42.754 42.059 -1.631 0.000 1.355 52 L HN 0.924 nan 8.230 nan 0.000 0.457 53 G N 0.718 109.377 108.800 -0.235 0.000 3.421 53 G HA2 -0.523 3.438 3.960 0.001 0.000 0.395 53 G HA3 -0.523 3.438 3.960 0.001 0.000 0.395 53 G C 1.259 176.087 174.900 -0.120 0.000 2.112 53 G CA 1.693 46.713 45.100 -0.132 0.000 2.383 53 G HN 0.830 nan 8.290 nan 0.000 0.919 54 S N 0.528 116.119 115.700 -0.181 0.000 2.489 54 S HA 0.356 4.826 4.470 0.001 0.000 0.228 54 S C 2.304 176.834 174.600 -0.118 0.000 0.995 54 S CA 1.386 59.504 58.200 -0.138 0.000 0.934 54 S CB -0.079 63.028 63.200 -0.155 0.000 0.771 54 S HN 2.520 nan 8.310 nan 0.000 0.522 55 G N 0.652 109.360 108.800 -0.153 0.000 2.162 55 G HA2 -0.144 3.816 3.960 0.001 0.000 0.260 55 G HA3 -0.144 3.816 3.960 0.001 0.000 0.260 55 G C 0.431 175.282 174.900 -0.082 0.000 0.976 55 G CA -0.009 45.041 45.100 -0.083 0.000 0.655 55 G HN 1.153 nan 8.290 nan 0.000 0.533 56 G N 0.099 108.798 108.800 -0.168 0.000 2.441 56 G HA2 0.615 4.575 3.960 0.001 0.000 0.243 56 G HA3 0.615 4.575 3.960 0.001 0.000 0.243 56 G C 0.382 175.259 174.900 -0.039 0.000 1.281 56 G CA 1.212 46.251 45.100 -0.103 0.000 0.854 56 G HN 1.518 nan 8.290 nan 0.000 0.560 57 T N -1.047 113.525 114.554 0.030 0.000 2.906 57 T HA 0.618 4.968 4.350 0.001 0.000 0.295 57 T C -0.988 173.676 174.700 -0.060 0.000 1.075 57 T CA -1.003 61.149 62.100 0.087 0.000 1.005 57 T CB 2.238 71.140 68.868 0.057 0.000 1.136 57 T HN 0.513 nan 8.240 nan 0.000 0.498 58 H N 1.226 120.404 119.070 0.181 0.000 3.013 58 H HA 0.337 4.893 4.556 0.001 0.000 0.326 58 H C -1.479 173.887 175.328 0.064 0.000 0.973 58 H CA -0.443 55.724 56.048 0.197 0.000 1.369 58 H CB 0.809 30.714 29.762 0.239 0.000 1.598 58 H HN 0.629 nan 8.280 nan 0.000 0.518 59 Y N 1.552 122.035 120.300 0.305 0.000 2.342 59 Y HA 0.068 4.619 4.550 0.001 0.000 0.334 59 Y C 1.059 177.085 175.900 0.211 0.000 1.067 59 Y CA -0.714 57.484 58.100 0.164 0.000 1.128 59 Y CB 1.024 39.522 38.460 0.063 0.000 1.200 59 Y HN 0.534 nan 8.280 nan 0.000 0.464 60 N N 2.965 121.866 118.700 0.334 0.000 2.475 60 N HA -0.051 4.689 4.740 0.001 0.000 0.267 60 N C 0.839 176.581 175.510 0.386 0.000 1.169 60 N CA 0.257 53.576 53.050 0.448 0.000 0.947 60 N CB 0.763 39.559 38.487 0.516 0.000 1.061 60 N HN 0.633 nan 8.380 nan 0.000 0.466 61 E N 3.408 123.781 120.200 0.289 0.000 2.147 61 E HA -0.238 4.112 4.350 0.001 0.000 0.199 61 E C 0.950 177.617 176.600 0.112 0.000 1.005 61 E CA 1.257 57.763 56.400 0.177 0.000 0.810 61 E CB 0.016 29.794 29.700 0.130 0.000 0.736 61 E HN 0.670 nan 8.360 nan 0.000 0.460 62 K N -0.342 120.127 120.400 0.116 0.000 2.281 62 K HA -0.124 4.197 4.320 0.001 0.000 0.203 62 K C 1.623 177.983 176.600 -0.399 0.000 1.046 62 K CA 0.837 57.049 56.287 -0.125 0.000 0.938 62 K CB -0.215 32.193 32.500 -0.153 0.000 0.737 62 K HN 0.232 nan 8.250 nan 0.000 0.458 63 F N 0.665 120.652 119.950 0.062 0.000 2.682 63 F HA 0.208 4.736 4.527 0.000 0.000 0.308 63 F C 0.615 176.365 175.800 -0.084 0.000 1.093 63 F CA -0.646 57.365 58.000 0.018 0.000 1.244 63 F CB 0.311 39.350 39.000 0.066 0.000 1.052 63 F HN -0.276 nan 8.300 nan 0.000 0.573 64 K N 0.663 121.076 120.400 0.021 0.000 2.491 64 K HA 0.231 4.551 4.320 0.001 0.000 0.279 64 K C 1.287 177.767 176.600 -0.201 0.000 1.026 64 K CA 1.342 57.524 56.287 -0.175 0.000 1.070 64 K CB -0.030 32.411 32.500 -0.098 0.000 0.887 64 K HN 0.420 nan 8.250 nan 0.000 0.481 65 G N 3.344 111.955 108.800 -0.316 0.000 2.498 65 G HA2 -0.393 3.567 3.960 0.001 0.000 0.229 65 G HA3 -0.393 3.567 3.960 0.001 0.000 0.229 65 G C 1.037 175.834 174.900 -0.172 0.000 1.156 65 G CA 0.587 45.553 45.100 -0.223 0.000 0.680 65 G HN 0.615 nan 8.290 nan 0.000 0.512 66 K N 1.845 122.176 120.400 -0.116 0.000 2.025 66 K HA 0.491 4.811 4.320 0.001 0.000 0.207 66 K C 1.261 177.822 176.600 -0.064 0.000 1.049 66 K CA 2.116 58.372 56.287 -0.052 0.000 0.933 66 K CB -0.439 32.071 32.500 0.017 0.000 0.714 66 K HN 1.344 nan 8.250 nan 0.000 0.438 67 A N -0.049 122.718 122.820 -0.088 0.000 2.342 67 A HA 0.549 4.870 4.320 0.001 0.000 0.323 67 A C -0.869 176.495 177.584 -0.366 0.000 1.125 67 A CA -0.272 51.651 52.037 -0.190 0.000 0.785 67 A CB 1.254 20.175 19.000 -0.131 0.000 1.221 67 A HN 0.289 nan 8.150 nan 0.000 0.463 68 T N 1.221 115.564 114.554 -0.352 0.000 2.937 68 T HA 0.670 5.021 4.350 0.001 0.000 0.297 68 T C -1.095 173.485 174.700 -0.200 0.000 0.991 68 T CA -0.444 61.476 62.100 -0.300 0.000 0.990 68 T CB -0.044 68.707 68.868 -0.196 0.000 0.991 68 T HN 0.338 nan 8.240 nan 0.000 0.440 69 F N 2.886 122.914 119.950 0.129 0.000 2.377 69 F HA 0.774 5.302 4.527 0.001 0.000 0.328 69 F C 1.261 177.111 175.800 0.084 0.000 1.094 69 F CA -0.593 57.404 58.000 -0.004 0.000 1.093 69 F CB 1.659 40.629 39.000 -0.050 0.000 1.214 69 F HN 0.842 nan 8.300 nan 0.000 0.518 70 T N -1.174 113.585 114.554 0.342 0.000 2.792 70 T HA 0.915 5.266 4.350 0.001 0.000 0.303 70 T C -1.267 173.662 174.700 0.381 0.000 1.310 70 T CA -0.909 61.367 62.100 0.294 0.000 1.007 70 T CB 1.731 70.735 68.868 0.226 0.000 1.335 70 T HN 1.085 nan 8.240 nan 0.000 0.504 71 A N 0.465 123.497 122.820 0.353 0.000 2.574 71 A HA 0.711 5.032 4.320 0.001 0.000 0.297 71 A C -1.873 175.925 177.584 0.357 0.000 1.062 71 A CA -0.698 51.583 52.037 0.406 0.000 0.686 71 A CB 1.948 21.178 19.000 0.384 0.000 1.285 71 A HN 0.859 nan 8.150 nan 0.000 0.403 72 D N 1.088 121.678 120.400 0.316 0.000 2.464 72 D HA 0.382 5.022 4.640 0.001 0.000 0.243 72 D C 0.756 177.082 176.300 0.043 0.000 1.104 72 D CA -0.271 53.840 54.000 0.183 0.000 0.883 72 D CB 1.092 42.015 40.800 0.206 0.000 1.050 72 D HN 0.437 nan 8.370 nan 0.000 0.524 73 K N 0.650 121.132 120.400 0.137 0.000 2.103 73 K HA -0.154 4.166 4.320 0.001 0.000 0.207 73 K C 1.888 178.471 176.600 -0.029 0.000 1.048 73 K CA 1.640 58.002 56.287 0.125 0.000 0.930 73 K CB 0.176 32.764 32.500 0.148 0.000 0.716 73 K HN 0.435 nan 8.250 nan 0.000 0.444 74 S N -0.438 115.247 115.700 -0.024 0.000 2.428 74 S HA -0.104 4.366 4.470 0.001 0.000 0.230 74 S C 1.779 176.323 174.600 -0.093 0.000 1.014 74 S CA 1.223 59.397 58.200 -0.044 0.000 0.957 74 S CB -0.034 63.157 63.200 -0.016 0.000 0.784 74 S HN 0.272 nan 8.310 nan 0.000 0.499 75 S N 0.704 116.324 115.700 -0.133 0.000 2.559 75 S HA 0.282 4.752 4.470 0.001 0.000 0.226 75 S C 0.282 174.674 174.600 -0.347 0.000 1.000 75 S CA -0.348 57.752 58.200 -0.165 0.000 0.948 75 S CB -0.965 62.190 63.200 -0.075 0.000 0.870 75 S HN 0.551 nan 8.310 nan 0.000 0.497 76 N N 1.245 119.589 118.700 -0.594 0.000 2.705 76 N HA -0.117 4.624 4.740 0.001 0.000 0.255 76 N C -1.254 173.498 175.510 -1.263 0.000 1.008 76 N CA 0.980 53.242 53.050 -1.314 0.000 0.742 76 N CB -1.094 36.939 38.487 -0.757 0.000 0.906 76 N HN 0.474 nan 8.380 nan 0.000 0.541 77 T N 0.148 114.156 114.554 -0.908 0.000 2.879 77 T HA 0.606 4.956 4.350 0.001 0.000 0.290 77 T C -0.121 174.382 174.700 -0.329 0.000 0.993 77 T CA -0.474 61.325 62.100 -0.502 0.000 0.975 77 T CB 1.967 70.600 68.868 -0.391 0.000 0.981 77 T HN 0.327 nan 8.240 nan 0.000 0.439 78 A N 2.964 125.716 122.820 -0.112 0.000 2.295 78 A HA 0.879 5.199 4.320 0.001 0.000 0.318 78 A C -1.440 176.031 177.584 -0.187 0.000 1.134 78 A CA -0.548 51.553 52.037 0.106 0.000 0.827 78 A CB 0.560 19.794 19.000 0.390 0.000 1.136 78 A HN 0.801 nan 8.150 nan 0.000 0.493 79 Y N -0.275 120.231 120.300 0.344 0.000 2.553 79 Y HA 0.655 5.205 4.550 0.001 0.000 0.347 79 Y C -0.074 175.749 175.900 -0.128 0.000 1.019 79 Y CA -0.685 57.502 58.100 0.144 0.000 1.032 79 Y CB 2.276 40.782 38.460 0.076 0.000 1.284 79 Y HN 0.616 nan 8.280 nan 0.000 0.466 80 M N 2.868 122.308 119.600 -0.266 0.000 2.263 80 M HA 0.338 4.819 4.480 0.001 0.000 0.295 80 M C -1.630 174.498 176.300 -0.287 0.000 1.028 80 M CA -0.681 54.305 55.300 -0.524 0.000 0.921 80 M CB 2.030 33.822 32.600 -1.346 0.000 1.601 80 M HN 0.895 nan 8.290 nan 0.000 0.440 81 Q N 4.858 124.533 119.800 -0.208 0.000 2.348 81 Q HA 0.630 4.970 4.340 0.001 0.000 0.265 81 Q C -1.719 174.170 176.000 -0.184 0.000 0.998 81 Q CA -0.499 55.205 55.803 -0.165 0.000 0.831 81 Q CB 1.514 30.185 28.738 -0.112 0.000 1.251 81 Q HN 0.819 nan 8.270 nan 0.000 0.456 82 L N 2.276 123.389 121.223 -0.183 0.000 2.926 82 L HA 0.619 4.960 4.340 0.001 0.000 0.183 82 L C 0.231 177.047 176.870 -0.089 0.000 1.766 82 L CA -0.154 54.600 54.840 -0.144 0.000 2.062 82 L CB 0.146 42.097 42.059 -0.180 0.000 2.755 82 L HN 1.108 nan 8.230 nan 0.000 0.584 83 T N -3.692 110.889 114.554 0.046 0.000 0.541 83 T HA -0.235 4.115 4.350 0.001 0.000 0.774 83 T C 0.639 175.378 174.700 0.066 0.000 0.992 83 T CA 0.223 62.351 62.100 0.047 0.000 4.077 83 T CB -1.510 67.378 68.868 0.033 0.000 2.303 83 T HN 0.852 nan 8.240 nan 0.000 0.398 84 S N 0.173 115.912 115.700 0.065 0.000 2.400 84 S HA -0.123 4.347 4.470 0.001 0.000 0.232 84 S C 1.553 176.196 174.600 0.073 0.000 1.025 84 S CA 1.709 59.956 58.200 0.079 0.000 0.993 84 S CB -0.663 62.582 63.200 0.076 0.000 0.808 84 S HN 0.878 nan 8.310 nan 0.000 0.478 85 E N 1.522 121.756 120.200 0.056 0.000 2.265 85 E HA -0.083 4.268 4.350 0.001 0.000 0.196 85 E C 1.081 177.725 176.600 0.072 0.000 0.996 85 E CA 1.182 57.605 56.400 0.039 0.000 0.832 85 E CB -0.139 29.573 29.700 0.019 0.000 0.756 85 E HN 0.602 nan 8.360 nan 0.000 0.491 86 D N -0.338 120.132 120.400 0.117 0.000 2.349 86 D HA 0.016 4.657 4.640 0.001 0.000 0.215 86 D C 0.021 176.468 176.300 0.245 0.000 1.016 86 D CA 0.272 54.400 54.000 0.213 0.000 0.870 86 D CB 0.156 41.066 40.800 0.183 0.000 0.917 86 D HN -0.091 nan 8.370 nan 0.000 0.524 87 S N 0.508 116.297 115.700 0.147 0.000 2.481 87 S HA 0.460 4.931 4.470 0.001 0.000 0.282 87 S C 0.198 174.831 174.600 0.054 0.000 1.243 87 S CA -0.215 58.060 58.200 0.125 0.000 1.078 87 S CB 0.574 63.837 63.200 0.104 0.000 0.916 87 S HN 0.372 nan 8.310 nan 0.000 0.495 88 A N 3.558 126.382 122.820 0.008 0.000 2.456 88 A HA 0.581 4.902 4.320 0.001 0.000 0.294 88 A C -1.357 176.054 177.584 -0.289 0.000 1.057 88 A CA -0.665 51.256 52.037 -0.192 0.000 0.623 88 A CB 0.540 19.317 19.000 -0.372 0.000 1.338 88 A HN 0.508 nan 8.150 nan 0.000 0.464 89 V N 0.663 120.379 119.914 -0.330 0.000 2.481 89 V HA 0.547 4.668 4.120 0.001 0.000 0.286 89 V C -1.170 174.604 176.094 -0.534 0.000 1.042 89 V CA -0.010 62.104 62.300 -0.311 0.000 0.928 89 V CB 1.022 32.693 31.823 -0.253 0.000 0.986 89 V HN 0.670 nan 8.190 nan 0.000 0.462 90 Y N 3.802 123.978 120.300 -0.208 0.000 2.364 90 Y HA 0.648 5.198 4.550 0.000 0.000 0.340 90 Y C -0.487 175.310 175.900 -0.172 0.000 0.975 90 Y CA -0.621 57.447 58.100 -0.054 0.000 1.089 90 Y CB 1.635 40.171 38.460 0.126 0.000 1.192 90 Y HN 0.524 nan 8.280 nan 0.000 0.454 91 Y N 1.347 121.873 120.300 0.376 0.000 2.509 91 Y HA 0.640 5.190 4.550 0.001 0.000 0.341 91 Y C -0.016 175.902 175.900 0.030 0.000 1.038 91 Y CA -1.354 56.895 58.100 0.249 0.000 1.089 91 Y CB 1.574 40.251 38.460 0.360 0.000 1.241 91 Y HN 0.709 nan 8.280 nan 0.000 0.468 92 c N 0.450 118.958 118.600 -0.153 0.000 2.561 92 c HA 1.032 5.602 4.570 0.001 0.000 0.319 92 c C -0.424 173.395 174.090 -0.451 0.000 1.198 92 c CA -0.851 54.967 56.329 -0.852 0.000 1.665 92 c CB 0.500 42.097 42.510 -1.520 0.000 2.258 92 c HN 1.072 nan 8.230 nan 0.000 0.493 93 A N 2.753 125.236 122.820 -0.561 0.000 2.520 93 A HA 0.808 5.128 4.320 0.001 0.000 0.298 93 A C -0.754 176.597 177.584 -0.387 0.000 1.051 93 A CA -0.577 51.141 52.037 -0.533 0.000 0.690 93 A CB 1.164 19.506 19.000 -1.098 0.000 1.281 93 A HN 1.037 nan 8.150 nan 0.000 0.402 94 R N 1.256 121.600 120.500 -0.259 0.000 2.298 94 R HA 0.456 4.796 4.340 0.001 0.000 0.310 94 R C 0.725 176.989 176.300 -0.059 0.000 1.068 94 R CA 0.788 56.798 56.100 -0.150 0.000 0.957 94 R CB 0.884 31.027 30.300 -0.262 0.000 1.003 94 R HN 0.927 nan 8.270 nan 0.000 0.454 95 G N 2.449 111.293 108.800 0.074 0.000 3.365 95 G HA2 0.050 4.010 3.960 0.001 0.000 0.185 95 G HA3 0.050 4.010 3.960 0.001 0.000 0.185 95 G C -0.442 174.675 174.900 0.361 0.000 1.565 95 G CA -0.200 44.992 45.100 0.155 0.000 0.984 95 G HN 0.770 nan 8.290 nan 0.000 0.604 96 H N -0.468 118.618 119.070 0.026 0.000 2.559 96 H HA 0.677 5.234 4.556 0.001 0.000 0.343 96 H C -0.642 174.802 175.328 0.194 0.000 1.209 96 H CA 0.133 56.213 56.048 0.053 0.000 1.287 96 H CB 1.468 30.906 29.762 -0.539 0.000 1.650 96 H HN 0.574 nan 8.280 nan 0.000 0.567 97 S N 0.530 116.048 115.700 -0.302 0.000 2.595 97 S HA 0.171 4.641 4.470 0.001 0.000 0.281 97 S C 0.724 175.145 174.600 -0.299 0.000 1.117 97 S CA -0.316 57.512 58.200 -0.620 0.000 0.873 97 S CB 0.856 63.180 63.200 -1.460 0.000 1.108 97 S HN 0.800 nan 8.310 nan 0.000 0.477 98 Y N 0.969 121.185 120.300 -0.139 0.000 2.165 98 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 98 Y C 1.824 177.798 175.900 0.123 0.000 1.155 98 Y CA 1.572 59.721 58.100 0.081 0.000 1.164 98 Y CB -1.019 37.519 38.460 0.130 0.000 0.978 98 Y HN 0.842 nan 8.280 nan 0.000 0.513 99 Y N -1.811 117.860 120.300 -1.049 0.000 2.466 99 Y HA 0.365 4.916 4.550 0.000 0.000 0.272 99 Y C -0.175 175.685 175.900 -0.067 0.000 1.169 99 Y CA -1.296 56.409 58.100 -0.659 0.000 1.285 99 Y CB -0.530 37.364 38.460 -0.945 0.000 1.078 99 Y HN 0.207 nan 8.280 nan 0.000 0.523 100 F N 0.039 119.589 119.950 -0.666 0.000 3.485 100 F HA 0.423 4.950 4.527 0.000 0.000 0.328 100 F C -2.047 173.785 175.800 0.052 0.000 1.111 100 F CA -1.306 56.528 58.000 -0.277 0.000 0.847 100 F CB 0.607 39.432 39.000 -0.293 0.000 1.558 100 F HN -0.118 nan 8.300 nan 0.000 0.491 101 D N 0.092 120.327 120.400 -0.275 0.000 2.423 101 D HA 0.347 4.987 4.640 0.001 0.000 0.235 101 D C -1.858 174.252 176.300 -0.315 0.000 1.011 101 D CA -0.157 53.723 54.000 -0.200 0.000 0.963 101 D CB 2.438 43.134 40.800 -0.173 0.000 1.349 101 D HN 0.378 nan 8.370 nan 0.000 0.508 102 Y N -0.720 119.474 120.300 -0.177 0.000 2.446 102 Y HA 0.396 4.946 4.550 0.001 0.000 0.345 102 Y C -0.692 175.150 175.900 -0.096 0.000 0.984 102 Y CA -0.880 57.184 58.100 -0.060 0.000 1.058 102 Y CB 1.788 40.161 38.460 -0.145 0.000 1.220 102 Y HN 0.272 nan 8.280 nan 0.000 0.455 103 W N 1.004 122.341 121.300 0.062 0.000 2.666 103 W HA 0.666 5.326 4.660 0.000 0.000 0.334 103 W C 0.321 176.870 176.519 0.050 0.000 1.051 103 W CA -1.143 56.213 57.345 0.018 0.000 1.224 103 W CB 1.499 30.934 29.460 -0.041 0.000 1.405 103 W HN 0.694 nan 8.180 nan 0.000 0.513 104 G N 1.788 110.758 108.800 0.283 0.000 2.569 104 G HA2 0.153 4.113 3.960 0.001 0.000 0.249 104 G HA3 0.153 4.113 3.960 0.001 0.000 0.249 104 G C 0.729 175.821 174.900 0.321 0.000 1.216 104 G CA -0.454 44.771 45.100 0.208 0.000 0.845 104 G HN 0.583 nan 8.290 nan 0.000 0.568 105 Q N 0.612 120.542 119.800 0.216 0.000 2.541 105 Q HA 0.163 4.503 4.340 0.001 0.000 0.215 105 Q C 0.801 176.939 176.000 0.230 0.000 0.977 105 Q CA 0.933 56.866 55.803 0.217 0.000 0.934 105 Q CB -0.511 28.299 28.738 0.121 0.000 0.988 105 Q HN 1.778 nan 8.270 nan 0.000 0.521 106 G N 0.280 109.172 108.800 0.154 0.000 2.777 106 G HA2 -0.149 3.812 3.960 0.001 0.000 0.686 106 G HA3 -0.149 3.812 3.960 0.001 0.000 0.686 106 G C -0.863 173.962 174.900 -0.125 0.000 1.177 106 G CA -0.189 44.757 45.100 -0.258 0.000 0.775 106 G HN 0.228 nan 8.290 nan 0.000 0.613 107 T N 1.153 115.640 114.554 -0.112 0.000 2.824 107 T HA 0.664 5.014 4.350 0.001 0.000 0.282 107 T C 0.292 175.006 174.700 0.025 0.000 0.993 107 T CA 0.224 62.336 62.100 0.019 0.000 0.967 107 T CB 1.697 70.639 68.868 0.124 0.000 0.960 107 T HN 1.331 nan 8.240 nan 0.000 0.441 108 S N 2.749 118.458 115.700 0.015 0.000 2.438 108 S HA 0.593 5.063 4.470 0.001 0.000 0.293 108 S C -0.496 174.143 174.600 0.064 0.000 1.141 108 S CA -0.547 57.663 58.200 0.016 0.000 1.080 108 S CB 0.229 63.414 63.200 -0.026 0.000 0.978 108 S HN 0.470 nan 8.310 nan 0.000 0.479 109 V N 5.435 125.426 119.914 0.128 0.000 2.448 109 V HA 0.506 4.626 4.120 0.001 0.000 0.295 109 V C -0.115 176.040 176.094 0.101 0.000 1.025 109 V CA -0.560 61.823 62.300 0.138 0.000 0.859 109 V CB 1.916 33.884 31.823 0.242 0.000 0.988 109 V HN 0.978 nan 8.190 nan 0.000 0.431 110 T N 4.140 118.727 114.554 0.055 0.000 2.807 110 T HA 0.487 4.837 4.350 0.001 0.000 0.279 110 T C -0.317 174.435 174.700 0.086 0.000 0.993 110 T CA -0.428 61.701 62.100 0.048 0.000 0.970 110 T CB 1.762 70.596 68.868 -0.056 0.000 0.950 110 T HN 0.284 nan 8.240 nan 0.000 0.441 111 V N 3.083 123.068 119.914 0.118 0.000 2.217 111 V HA 0.530 4.650 4.120 0.001 0.000 0.264 111 V C 0.135 176.323 176.094 0.156 0.000 1.107 111 V CA -0.294 62.079 62.300 0.121 0.000 0.913 111 V CB 0.382 32.266 31.823 0.102 0.000 1.153 111 V HN 0.910 nan 8.190 nan 0.000 0.469 112 S N 1.803 117.622 115.700 0.198 0.000 2.570 112 S HA 0.471 4.942 4.470 0.001 0.000 0.286 112 S C 0.971 175.674 174.600 0.172 0.000 1.099 112 S CA -0.395 57.944 58.200 0.232 0.000 0.913 112 S CB 2.353 65.833 63.200 0.466 0.000 1.085 112 S HN 0.513 nan 8.310 nan 0.000 0.480 113 S N 1.557 117.319 115.700 0.104 0.000 2.558 113 S HA 0.279 4.749 4.470 0.001 0.000 0.217 113 S C 0.747 175.381 174.600 0.057 0.000 0.975 113 S CA 0.168 58.408 58.200 0.067 0.000 0.912 113 S CB -0.077 63.143 63.200 0.033 0.000 0.776 113 S HN 0.832 nan 8.310 nan 0.000 0.526 114 A N 1.757 124.606 122.820 0.048 0.000 2.407 114 A HA 0.558 4.878 4.320 0.001 0.000 0.248 114 A C 0.527 178.190 177.584 0.131 0.000 1.082 114 A CA -0.295 51.730 52.037 -0.019 0.000 0.785 114 A CB 0.349 19.149 19.000 -0.332 0.000 1.020 114 A HN 0.249 nan 8.150 nan 0.000 0.489 115 S N 0.206 115.966 115.700 0.099 0.000 2.617 115 S HA 0.465 4.935 4.470 0.001 0.000 0.269 115 S C 0.662 175.421 174.600 0.266 0.000 1.292 115 S CA 0.141 58.435 58.200 0.157 0.000 1.010 115 S CB 0.287 63.545 63.200 0.097 0.000 0.944 115 S HN 1.425 nan 8.310 nan 0.000 0.536 116 T N 1.899 116.613 114.554 0.266 0.000 2.916 116 T HA 0.307 4.658 4.350 0.001 0.000 0.303 116 T C -0.390 174.482 174.700 0.287 0.000 1.025 116 T CA -0.261 62.036 62.100 0.328 0.000 1.142 116 T CB 0.212 69.218 68.868 0.229 0.000 0.947 116 T HN 0.594 nan 8.240 nan 0.000 0.544 117 K N 2.526 123.131 120.400 0.342 0.000 2.463 117 K HA 0.509 4.829 4.320 0.001 0.000 0.255 117 K C 0.493 177.203 176.600 0.183 0.000 0.942 117 K CA -0.823 55.599 56.287 0.226 0.000 0.814 117 K CB 1.532 34.137 32.500 0.175 0.000 1.122 117 K HN 0.953 nan 8.250 nan 0.000 0.425 118 G N 4.089 112.971 108.800 0.138 0.000 2.491 118 G HA2 0.179 4.139 3.960 0.001 0.000 0.242 118 G HA3 0.179 4.139 3.960 0.001 0.000 0.242 118 G C -2.379 172.506 174.900 -0.024 0.000 1.266 118 G CA -0.771 44.365 45.100 0.060 0.000 0.844 118 G HN 0.356 nan 8.290 nan 0.000 0.571 119 P HA 0.229 nan 4.420 nan 0.000 0.278 119 P C -0.552 176.679 177.300 -0.116 0.000 1.238 119 P CA -0.392 62.664 63.100 -0.073 0.000 0.794 119 P CB 1.455 33.026 31.700 -0.216 0.000 0.955 120 S N 1.389 116.996 115.700 -0.156 0.000 2.429 120 S HA 0.335 4.806 4.470 0.001 0.000 0.302 120 S C 0.022 174.229 174.600 -0.655 0.000 1.115 120 S CA -0.725 57.256 58.200 -0.365 0.000 1.095 120 S CB 0.980 63.986 63.200 -0.323 0.000 0.987 120 S HN 0.453 nan 8.310 nan 0.000 0.474 121 V N 5.120 124.674 119.914 -0.601 0.000 2.435 121 V HA 0.744 4.865 4.120 0.001 0.000 0.290 121 V C -1.552 174.196 176.094 -0.577 0.000 1.030 121 V CA -0.541 61.454 62.300 -0.509 0.000 0.881 121 V CB 0.456 32.134 31.823 -0.241 0.000 0.983 121 V HN 0.674 nan 8.190 nan 0.000 0.445 122 F N 6.597 126.578 119.950 0.052 0.000 2.556 122 F HA 0.772 5.299 4.527 0.001 0.000 0.327 122 F C -2.235 173.612 175.800 0.078 0.000 1.059 122 F CA -2.781 55.254 58.000 0.058 0.000 0.953 122 F CB 1.755 40.790 39.000 0.058 0.000 1.227 122 F HN 0.365 nan 8.300 nan 0.000 0.478 123 P HA 0.291 nan 4.420 nan 0.000 0.288 123 P C -0.740 176.682 177.300 0.204 0.000 1.267 123 P CA -0.239 62.992 63.100 0.218 0.000 0.815 123 P CB 1.398 33.205 31.700 0.179 0.000 0.989 124 L N 2.017 123.364 121.223 0.206 0.000 2.657 124 L HA 0.331 4.671 4.340 0.001 0.000 0.239 124 L C 0.825 177.769 176.870 0.123 0.000 1.215 124 L CA -0.863 54.074 54.840 0.160 0.000 1.161 124 L CB -0.095 42.068 42.059 0.174 0.000 1.436 124 L HN 0.420 nan 8.230 nan 0.000 0.414 125 A N 3.382 126.269 122.820 0.111 0.000 2.572 125 A HA 0.116 4.436 4.320 0.001 0.000 0.256 125 A C -1.874 175.749 177.584 0.064 0.000 1.041 125 A CA -0.593 51.498 52.037 0.091 0.000 0.790 125 A CB -0.760 18.287 19.000 0.078 0.000 0.947 125 A HN 0.342 nan 8.150 nan 0.000 0.518 126 P HA 0.099 nan 4.420 nan 0.000 0.265 126 P C -0.085 177.234 177.300 0.032 0.000 1.222 126 P CA 0.063 63.180 63.100 0.029 0.000 0.767 126 P CB 0.305 32.016 31.700 0.020 0.000 0.801 127 S N 1.890 117.604 115.700 0.023 0.000 2.564 127 S HA 0.125 4.595 4.470 0.001 0.000 0.278 127 S C 0.507 175.118 174.600 0.019 0.000 1.333 127 S CA -0.726 57.486 58.200 0.021 0.000 1.048 127 S CB -0.221 62.989 63.200 0.016 0.000 0.900 127 S HN 0.393 nan 8.310 nan 0.000 0.505 128 S N 1.538 117.251 115.700 0.020 0.000 3.399 128 S HA 0.035 4.506 4.470 0.001 0.000 0.267 128 S C 0.070 174.678 174.600 0.013 0.000 1.088 128 S CA -0.339 57.872 58.200 0.019 0.000 1.306 128 S CB -0.776 62.435 63.200 0.019 0.000 1.601 128 S HN 0.593 nan 8.310 nan 0.000 0.558 129 K N 1.943 122.349 120.400 0.011 0.000 2.079 129 K HA 0.172 4.493 4.320 0.001 0.000 0.255 129 K C 0.632 177.236 176.600 0.007 0.000 1.114 129 K CA 0.042 56.333 56.287 0.007 0.000 1.056 129 K CB -0.389 32.112 32.500 0.002 0.000 1.176 129 K HN 0.329 nan 8.250 nan 0.000 0.353 130 S N 0.509 116.214 115.700 0.007 0.000 2.666 130 S HA -0.011 4.459 4.470 0.001 0.000 0.239 130 S C 0.228 174.831 174.600 0.005 0.000 1.031 130 S CA -0.235 57.969 58.200 0.007 0.000 1.015 130 S CB 0.527 63.732 63.200 0.008 0.000 0.981 130 S HN 0.598 nan 8.310 nan 0.000 0.547 131 T N 3.182 117.739 114.554 0.004 0.000 3.859 131 T HA 0.153 4.503 4.350 0.001 0.000 0.251 131 T C -0.177 174.524 174.700 0.002 0.000 1.079 131 T CA 0.147 62.249 62.100 0.003 0.000 1.151 131 T CB -1.239 67.630 68.868 0.003 0.000 1.173 131 T HN 0.262 nan 8.240 nan 0.000 0.885 132 S N 2.289 117.991 115.700 0.003 0.000 3.267 132 S HA -0.061 4.410 4.470 0.001 0.000 0.389 132 S C 0.934 175.535 174.600 0.001 0.000 0.863 132 S CA 0.306 58.507 58.200 0.002 0.000 1.354 132 S CB -1.491 61.710 63.200 0.001 0.000 1.008 132 S HN 1.223 nan 8.310 nan 0.000 0.602 133 G N 0.640 109.441 108.800 0.002 0.000 3.331 133 G HA2 0.721 4.681 3.960 0.001 0.000 0.153 133 G HA3 0.721 4.681 3.960 0.001 0.000 0.153 133 G C 0.347 175.247 174.900 0.001 0.000 1.216 133 G CA 0.497 45.598 45.100 0.001 0.000 1.426 133 G HN 1.509 nan 8.290 nan 0.000 0.705 134 G N -1.428 107.372 108.800 0.000 0.000 4.062 134 G HA2 0.408 4.368 3.960 0.001 0.000 0.171 134 G HA3 0.408 4.368 3.960 0.001 0.000 0.171 134 G C 0.346 175.246 174.900 -0.000 0.000 0.858 134 G CA 1.524 46.624 45.100 0.001 0.000 0.924 134 G HN 1.563 nan 8.290 nan 0.000 0.359 135 T N -0.901 113.651 114.554 -0.004 0.000 2.907 135 T HA 0.844 5.194 4.350 0.001 0.000 0.290 135 T C -0.487 174.205 174.700 -0.014 0.000 1.066 135 T CA -0.072 62.022 62.100 -0.009 0.000 1.012 135 T CB 2.320 71.177 68.868 -0.018 0.000 1.184 135 T HN 1.309 nan 8.240 nan 0.000 0.522 136 A N 0.195 123.002 122.820 -0.023 0.000 2.374 136 A HA 0.934 5.254 4.320 0.001 0.000 0.317 136 A C -0.302 177.243 177.584 -0.065 0.000 1.094 136 A CA -0.864 51.156 52.037 -0.028 0.000 0.765 136 A CB 1.184 20.177 19.000 -0.011 0.000 1.268 136 A HN 1.429 nan 8.150 nan 0.000 0.438 137 A N 0.942 123.725 122.820 -0.061 0.000 2.340 137 A HA 0.867 5.187 4.320 0.001 0.000 0.331 137 A C -0.502 177.022 177.584 -0.099 0.000 1.140 137 A CA -0.407 51.573 52.037 -0.096 0.000 0.801 137 A CB 0.681 19.652 19.000 -0.050 0.000 1.234 137 A HN 2.102 nan 8.150 nan 0.000 0.469 138 L N -0.750 120.367 121.223 -0.176 0.000 2.540 138 L HA 1.037 5.378 4.340 0.001 0.000 0.256 138 L C -0.196 176.555 176.870 -0.199 0.000 1.001 138 L CA -0.250 54.509 54.840 -0.135 0.000 0.843 138 L CB 1.794 43.767 42.059 -0.144 0.000 1.436 138 L HN 1.198 nan 8.230 nan 0.000 0.410 139 G N -0.550 108.264 108.800 0.024 0.000 2.664 139 G HA2 0.591 4.551 3.960 0.001 0.000 0.303 139 G HA3 0.591 4.551 3.960 0.001 0.000 0.303 139 G C -1.999 173.260 174.900 0.599 0.000 1.243 139 G CA -0.430 44.808 45.100 0.229 0.000 0.826 139 G HN 0.781 nan 8.290 nan 0.000 0.498 140 c N -0.517 118.439 118.600 0.593 0.000 2.608 140 c HA 0.676 5.246 4.570 0.001 0.000 0.325 140 c C -0.762 173.480 174.090 0.255 0.000 1.147 140 c CA -0.538 55.994 56.329 0.338 0.000 1.359 140 c CB 0.682 43.260 42.510 0.113 0.000 1.912 140 c HN 0.763 nan 8.230 nan 0.000 0.466 141 L N 4.861 126.213 121.223 0.215 0.000 2.265 141 L HA 0.645 4.986 4.340 0.001 0.000 0.289 141 L C -0.519 176.422 176.870 0.118 0.000 1.033 141 L CA 0.178 55.146 54.840 0.214 0.000 0.814 141 L CB 1.087 43.318 42.059 0.286 0.000 1.203 141 L HN 0.493 nan 8.230 nan 0.000 0.423 142 V N 5.876 125.861 119.914 0.118 0.000 2.320 142 V HA 0.357 4.477 4.120 0.001 0.000 0.265 142 V C 0.145 176.349 176.094 0.183 0.000 1.048 142 V CA -0.493 61.847 62.300 0.066 0.000 0.865 142 V CB 0.809 32.661 31.823 0.049 0.000 1.043 142 V HN 0.721 nan 8.190 nan 0.000 0.474 143 K N 3.332 123.794 120.400 0.104 0.000 2.156 143 K HA 0.422 4.743 4.320 0.001 0.000 0.254 143 K C -0.463 176.229 176.600 0.154 0.000 0.950 143 K CA -0.504 55.884 56.287 0.169 0.000 0.849 143 K CB 0.927 33.574 32.500 0.246 0.000 1.100 143 K HN 0.632 nan 8.250 nan 0.000 0.434 144 D N 2.768 123.234 120.400 0.110 0.000 3.205 144 D HA -0.248 4.392 4.640 0.001 0.000 0.227 144 D C -1.153 175.212 176.300 0.108 0.000 1.171 144 D CA 1.279 55.312 54.000 0.054 0.000 0.929 144 D CB -1.154 39.682 40.800 0.060 0.000 0.900 144 D HN 0.492 nan 8.370 nan 0.000 0.404 145 Y N -1.007 119.330 120.300 0.062 0.000 2.609 145 Y HA 0.819 5.370 4.550 0.001 0.000 0.342 145 Y C -1.295 174.759 175.900 0.257 0.000 1.058 145 Y CA -1.808 56.291 58.100 -0.002 0.000 1.055 145 Y CB 1.624 39.912 38.460 -0.287 0.000 1.292 145 Y HN 0.022 nan 8.280 nan 0.000 0.476 146 F N 2.632 122.738 119.950 0.260 0.000 2.654 146 F HA 0.667 5.194 4.527 0.001 0.000 0.314 146 F C -2.987 173.073 175.800 0.433 0.000 1.116 146 F CA -2.038 56.164 58.000 0.337 0.000 1.017 146 F CB 2.284 41.395 39.000 0.185 0.000 1.285 146 F HN 0.429 nan 8.300 nan 0.000 0.448 147 P HA 0.248 nan 4.420 nan 0.000 0.328 147 P C 0.380 177.652 177.300 -0.047 0.000 1.305 147 P CA 0.133 62.818 63.100 -0.692 0.000 0.745 147 P CB 0.854 32.016 31.700 -0.896 0.000 1.462 148 E N -0.425 119.594 120.200 -0.300 0.000 2.072 148 E HA -0.155 4.196 4.350 0.001 0.000 0.218 148 E C -1.096 175.521 176.600 0.029 0.000 1.051 148 E CA 1.820 58.039 56.400 -0.300 0.000 0.880 148 E CB -2.466 26.996 29.700 -0.397 0.000 0.783 148 E HN 0.454 nan 8.360 nan 0.000 0.473 149 P HA -0.111 nan 4.420 nan 0.000 0.255 149 P C -0.607 176.718 177.300 0.040 0.000 1.141 149 P CA 0.810 63.905 63.100 -0.007 0.000 0.767 149 P CB 0.298 31.962 31.700 -0.060 0.000 0.726 150 V N 3.210 123.110 119.914 -0.024 0.000 3.098 150 V HA 0.709 4.829 4.120 0.001 0.000 0.294 150 V C -1.049 174.995 176.094 -0.083 0.000 1.351 150 V CA -0.095 62.143 62.300 -0.104 0.000 0.999 150 V CB 2.790 34.402 31.823 -0.352 0.000 1.104 150 V HN 0.677 nan 8.190 nan 0.000 0.438 151 T N 2.317 116.814 114.554 -0.095 0.000 2.933 151 T HA 0.864 5.214 4.350 0.001 0.000 0.305 151 T C -1.318 173.324 174.700 -0.096 0.000 1.092 151 T CA -0.624 61.434 62.100 -0.070 0.000 1.008 151 T CB 1.656 70.492 68.868 -0.054 0.000 1.102 151 T HN 0.889 nan 8.240 nan 0.000 0.469 152 V N 1.597 121.463 119.914 -0.080 0.000 2.962 152 V HA 0.905 5.026 4.120 0.001 0.000 0.313 152 V C -0.117 175.897 176.094 -0.133 0.000 1.099 152 V CA -0.673 61.541 62.300 -0.142 0.000 0.971 152 V CB 2.146 33.901 31.823 -0.113 0.000 1.028 152 V HN 1.199 nan 8.190 nan 0.000 0.430 153 S N 0.511 116.032 115.700 -0.298 0.000 2.776 153 S HA 0.763 5.233 4.470 0.001 0.000 0.292 153 S C -2.278 172.013 174.600 -0.515 0.000 1.187 153 S CA -0.588 57.501 58.200 -0.185 0.000 0.834 153 S CB 1.908 65.064 63.200 -0.074 0.000 1.199 153 S HN 0.646 nan 8.310 nan 0.000 0.514 154 W N 1.799 123.103 121.300 0.007 0.000 2.802 154 W HA 0.469 5.129 4.660 0.000 0.000 0.331 154 W C -0.194 176.358 176.519 0.055 0.000 1.021 154 W CA -0.488 56.879 57.345 0.036 0.000 1.259 154 W CB 0.384 29.859 29.460 0.026 0.000 1.323 154 W HN 0.739 nan 8.180 nan 0.000 0.432 155 N N 1.187 120.007 118.700 0.199 0.000 2.818 155 N HA -0.228 4.513 4.740 0.001 0.000 0.250 155 N C 0.153 175.710 175.510 0.078 0.000 1.108 155 N CA 1.584 54.718 53.050 0.140 0.000 0.745 155 N CB -1.823 36.775 38.487 0.186 0.000 1.104 155 N HN 0.459 nan 8.380 nan 0.000 0.557 156 S N -2.966 112.760 115.700 0.043 0.000 3.787 156 S HA -0.022 4.448 4.470 0.001 0.000 0.321 156 S C 1.323 175.943 174.600 0.033 0.000 1.119 156 S CA 1.379 59.589 58.200 0.017 0.000 0.918 156 S CB -1.742 61.463 63.200 0.009 0.000 0.913 156 S HN 1.857 nan 8.310 nan 0.000 0.506 157 G N -0.135 108.702 108.800 0.062 0.000 2.184 157 G HA2 -0.163 3.798 3.960 0.001 0.000 0.264 157 G HA3 -0.163 3.798 3.960 0.001 0.000 0.264 157 G C 1.089 176.026 174.900 0.061 0.000 0.975 157 G CA 1.116 46.252 45.100 0.062 0.000 0.642 157 G HN 1.809 nan 8.290 nan 0.000 0.536 158 A N -0.798 122.063 122.820 0.068 0.000 1.851 158 A HA 0.361 4.682 4.320 0.001 0.000 0.216 158 A C 1.228 178.853 177.584 0.068 0.000 1.195 158 A CA 1.843 53.916 52.037 0.059 0.000 0.622 158 A CB -0.094 18.944 19.000 0.062 0.000 0.831 158 A HN 1.105 nan 8.150 nan 0.000 0.444 159 L N 0.438 121.724 121.223 0.105 0.000 2.294 159 L HA 0.412 4.752 4.340 0.001 0.000 0.283 159 L C 0.950 177.871 176.870 0.085 0.000 1.015 159 L CA 0.851 55.748 54.840 0.094 0.000 0.831 159 L CB 1.234 43.372 42.059 0.133 0.000 1.217 159 L HN 0.355 nan 8.230 nan 0.000 0.420 160 T N -1.875 112.699 114.554 0.033 0.000 3.200 160 T HA 0.140 4.491 4.350 0.001 0.000 0.284 160 T C 0.313 174.975 174.700 -0.064 0.000 1.009 160 T CA 0.006 62.108 62.100 0.003 0.000 0.907 160 T CB -0.184 68.692 68.868 0.013 0.000 1.120 160 T HN 0.467 nan 8.240 nan 0.000 0.534 161 S N 1.195 116.856 115.700 -0.066 0.000 3.072 161 S HA 0.545 5.015 4.470 0.001 0.000 0.306 161 S C 1.394 175.902 174.600 -0.154 0.000 1.207 161 S CA -0.172 57.974 58.200 -0.090 0.000 1.008 161 S CB -0.299 62.871 63.200 -0.051 0.000 1.390 161 S HN 1.273 nan 8.310 nan 0.000 0.523 162 G N 1.194 109.865 108.800 -0.216 0.000 2.135 162 G HA2 -0.202 3.758 3.960 0.001 0.000 0.183 162 G HA3 -0.202 3.758 3.960 0.001 0.000 0.183 162 G C -0.082 174.531 174.900 -0.478 0.000 1.004 162 G CA -0.313 44.603 45.100 -0.306 0.000 0.677 162 G HN 0.736 nan 8.290 nan 0.000 0.512 163 V N 1.608 121.242 119.914 -0.466 0.000 2.834 163 V HA 0.595 4.715 4.120 0.001 0.000 0.301 163 V C 0.277 176.010 176.094 -0.602 0.000 1.066 163 V CA -0.391 61.629 62.300 -0.468 0.000 1.052 163 V CB 1.495 33.171 31.823 -0.245 0.000 1.021 163 V HN 0.380 nan 8.190 nan 0.000 0.480 164 H N 1.479 120.416 119.070 -0.221 0.000 3.172 164 H HA 0.338 4.894 4.556 0.001 0.000 0.322 164 H C -0.682 174.398 175.328 -0.413 0.000 1.003 164 H CA -0.420 55.420 56.048 -0.347 0.000 1.466 164 H CB 1.789 31.279 29.762 -0.454 0.000 1.673 164 H HN 0.568 nan 8.280 nan 0.000 0.512 165 T N 4.900 119.338 114.554 -0.194 0.000 2.756 165 T HA 0.317 4.668 4.350 0.001 0.000 0.290 165 T C 0.287 174.876 174.700 -0.186 0.000 0.985 165 T CA -0.479 61.562 62.100 -0.099 0.000 0.955 165 T CB 0.120 69.010 68.868 0.038 0.000 0.930 165 T HN 0.140 nan 8.240 nan 0.000 0.451 166 F N 4.528 124.554 119.950 0.128 0.000 2.389 166 F HA 0.361 4.889 4.527 0.001 0.000 0.337 166 F C -1.493 174.367 175.800 0.100 0.000 1.112 166 F CA -2.478 55.582 58.000 0.100 0.000 1.192 166 F CB 0.054 39.108 39.000 0.089 0.000 1.185 166 F HN 0.329 nan 8.300 nan 0.000 0.552 167 P HA 0.049 nan 4.420 nan 0.000 0.265 167 P C -0.658 176.768 177.300 0.210 0.000 1.187 167 P CA -0.233 62.979 63.100 0.187 0.000 0.766 167 P CB 0.315 32.107 31.700 0.154 0.000 0.820 168 A N 2.766 125.696 122.820 0.184 0.000 2.425 168 A HA 0.289 4.609 4.320 0.001 0.000 0.242 168 A C -0.133 177.591 177.584 0.233 0.000 1.077 168 A CA -0.191 51.980 52.037 0.222 0.000 0.781 168 A CB 0.191 19.302 19.000 0.186 0.000 1.020 168 A HN 0.441 nan 8.150 nan 0.000 0.494 169 V N 4.314 124.373 119.914 0.242 0.000 2.487 169 V HA 0.382 4.502 4.120 0.001 0.000 0.298 169 V C -0.377 175.815 176.094 0.163 0.000 1.028 169 V CA -0.854 61.558 62.300 0.188 0.000 0.860 169 V CB 1.414 33.298 31.823 0.102 0.000 0.991 169 V HN 0.847 nan 8.190 nan 0.000 0.427 170 L N 6.873 128.153 121.223 0.095 0.000 2.360 170 L HA 0.431 4.771 4.340 0.001 0.000 0.276 170 L C 0.274 177.049 176.870 -0.158 0.000 1.121 170 L CA 0.176 54.869 54.840 -0.244 0.000 0.845 170 L CB 1.313 43.186 42.059 -0.309 0.000 1.143 170 L HN 0.806 nan 8.230 nan 0.000 0.452 171 Q N 1.812 121.496 119.800 -0.194 0.000 2.185 171 Q HA 0.209 4.550 4.340 0.001 0.000 0.225 171 Q C 1.297 177.223 176.000 -0.124 0.000 0.983 171 Q CA -0.274 55.459 55.803 -0.117 0.000 0.950 171 Q CB 0.994 29.679 28.738 -0.089 0.000 1.176 171 Q HN 0.769 nan 8.270 nan 0.000 0.510 172 S N -0.128 115.522 115.700 -0.083 0.000 2.383 172 S HA -0.209 4.261 4.470 0.001 0.000 0.229 172 S C 1.881 176.424 174.600 -0.094 0.000 1.030 172 S CA 1.493 59.648 58.200 -0.076 0.000 1.002 172 S CB -0.561 62.608 63.200 -0.051 0.000 0.829 172 S HN 0.698 nan 8.310 nan 0.000 0.467 173 S N 1.010 116.650 115.700 -0.100 0.000 2.547 173 S HA 0.303 4.773 4.470 0.001 0.000 0.235 173 S C 1.698 176.198 174.600 -0.166 0.000 0.980 173 S CA 0.677 58.811 58.200 -0.110 0.000 0.941 173 S CB -0.867 62.280 63.200 -0.088 0.000 0.763 173 S HN 1.424 nan 8.310 nan 0.000 0.532 174 G N -0.092 108.582 108.800 -0.210 0.000 2.176 174 G HA2 -0.184 3.776 3.960 0.001 0.000 0.253 174 G HA3 -0.184 3.776 3.960 0.001 0.000 0.253 174 G C -0.168 174.486 174.900 -0.409 0.000 0.979 174 G CA 0.241 45.158 45.100 -0.306 0.000 0.641 174 G HN 0.430 nan 8.290 nan 0.000 0.530 175 L N -0.369 120.665 121.223 -0.314 0.000 2.358 175 L HA 0.802 5.142 4.340 0.001 0.000 0.268 175 L C 0.469 177.113 176.870 -0.376 0.000 1.032 175 L CA -1.862 52.823 54.840 -0.260 0.000 0.805 175 L CB 0.658 42.638 42.059 -0.133 0.000 1.253 175 L HN 0.120 nan 8.230 nan 0.000 0.452 176 Y N -0.496 119.619 120.300 -0.308 0.000 2.534 176 Y HA 0.662 5.213 4.550 0.001 0.000 0.329 176 Y C 0.254 175.791 175.900 -0.605 0.000 1.154 176 Y CA -0.434 57.365 58.100 -0.500 0.000 1.192 176 Y CB 1.909 39.906 38.460 -0.771 0.000 1.275 176 Y HN 0.570 nan 8.280 nan 0.000 0.491 177 S N 1.372 117.028 115.700 -0.072 0.000 2.579 177 S HA 0.708 5.178 4.470 0.001 0.000 0.290 177 S C -1.761 172.988 174.600 0.248 0.000 1.123 177 S CA -0.972 57.323 58.200 0.158 0.000 0.894 177 S CB 0.822 64.092 63.200 0.117 0.000 1.095 177 S HN 0.748 nan 8.310 nan 0.000 0.450 178 L N -1.172 120.245 121.223 0.324 0.000 2.357 178 L HA 1.058 5.398 4.340 0.001 0.000 0.244 178 L C -0.572 176.465 176.870 0.279 0.000 1.115 178 L CA -0.754 54.259 54.840 0.288 0.000 0.919 178 L CB 1.106 43.351 42.059 0.310 0.000 1.532 178 L HN 0.653 nan 8.230 nan 0.000 0.416 179 S N -0.604 115.309 115.700 0.355 0.000 2.548 179 S HA 0.778 5.248 4.470 0.001 0.000 0.286 179 S C -1.091 173.782 174.600 0.454 0.000 1.098 179 S CA -0.548 57.888 58.200 0.394 0.000 0.930 179 S CB 1.689 65.114 63.200 0.375 0.000 1.070 179 S HN 0.751 nan 8.310 nan 0.000 0.480 180 S N 1.994 117.934 115.700 0.400 0.000 2.659 180 S HA 0.708 5.179 4.470 0.001 0.000 0.312 180 S C -0.576 174.289 174.600 0.441 0.000 1.114 180 S CA -0.569 57.883 58.200 0.420 0.000 1.063 180 S CB 0.359 63.868 63.200 0.516 0.000 0.996 180 S HN 0.668 nan 8.310 nan 0.000 0.478 181 V N 2.481 122.496 119.914 0.167 0.000 3.113 181 V HA 1.013 5.133 4.120 0.001 0.000 0.316 181 V C -0.569 175.285 176.094 -0.400 0.000 1.125 181 V CA -0.717 61.546 62.300 -0.061 0.000 1.026 181 V CB 1.672 33.560 31.823 0.109 0.000 1.080 181 V HN 0.608 nan 8.190 nan 0.000 0.444 182 V N 1.275 120.862 119.914 -0.544 0.000 2.969 182 V HA 0.735 4.855 4.120 0.001 0.000 0.304 182 V C -0.390 175.455 176.094 -0.415 0.000 1.192 182 V CA 0.422 62.358 62.300 -0.606 0.000 0.962 182 V CB 2.765 33.967 31.823 -1.035 0.000 1.045 182 V HN 1.401 nan 8.190 nan 0.000 0.428 183 T N 3.513 117.892 114.554 -0.291 0.000 2.758 183 T HA 0.798 5.148 4.350 0.001 0.000 0.285 183 T C -0.504 174.074 174.700 -0.204 0.000 0.981 183 T CA -0.533 61.448 62.100 -0.198 0.000 0.965 183 T CB 1.213 70.024 68.868 -0.095 0.000 0.927 183 T HN 1.201 nan 8.240 nan 0.000 0.448 184 V N -0.248 119.548 119.914 -0.197 0.000 3.001 184 V HA 0.739 4.859 4.120 0.001 0.000 0.314 184 V C -3.032 173.036 176.094 -0.043 0.000 1.099 184 V CA -3.572 58.652 62.300 -0.127 0.000 0.989 184 V CB 1.363 33.080 31.823 -0.177 0.000 1.040 184 V HN 0.533 nan 8.190 nan 0.000 0.434 185 P HA 0.025 nan 4.420 nan 0.000 0.258 185 P C 1.060 178.376 177.300 0.027 0.000 1.172 185 P CA 0.686 63.796 63.100 0.015 0.000 0.762 185 P CB 0.683 32.401 31.700 0.029 0.000 0.764 186 S N 2.461 118.169 115.700 0.014 0.000 2.462 186 S HA -0.176 4.295 4.470 0.001 0.000 0.243 186 S C 1.766 176.387 174.600 0.034 0.000 1.003 186 S CA 1.764 59.976 58.200 0.020 0.000 0.970 186 S CB -0.359 62.847 63.200 0.011 0.000 0.762 186 S HN 0.546 nan 8.310 nan 0.000 0.510 187 S N 1.220 116.941 115.700 0.034 0.000 2.365 187 S HA 0.034 4.505 4.470 0.001 0.000 0.194 187 S C 0.676 175.305 174.600 0.048 0.000 1.093 187 S CA 0.865 59.086 58.200 0.034 0.000 1.224 187 S CB -0.898 62.317 63.200 0.026 0.000 0.961 187 S HN 0.582 nan 8.310 nan 0.000 0.412 188 S N 2.170 117.901 115.700 0.052 0.000 2.964 188 S HA 0.121 4.592 4.470 0.001 0.000 0.356 188 S C 0.140 174.801 174.600 0.101 0.000 1.118 188 S CA -0.074 58.160 58.200 0.056 0.000 1.581 188 S CB 0.038 63.270 63.200 0.053 0.000 1.227 188 S HN 0.457 nan 8.310 nan 0.000 0.594 189 L N 2.535 123.804 121.223 0.078 0.000 2.664 189 L HA 0.398 4.739 4.340 0.001 0.000 0.198 189 L C 2.179 179.080 176.870 0.053 0.000 1.057 189 L CA 1.262 56.172 54.840 0.117 0.000 0.871 189 L CB -1.018 41.105 42.059 0.107 0.000 1.364 189 L HN 0.658 nan 8.230 nan 0.000 0.483 190 G N -1.410 107.409 108.800 0.031 0.000 2.551 190 G HA2 -0.099 3.861 3.960 0.001 0.000 0.216 190 G HA3 -0.099 3.861 3.960 0.001 0.000 0.216 190 G C 1.465 176.358 174.900 -0.012 0.000 1.137 190 G CA 1.141 46.248 45.100 0.013 0.000 0.798 190 G HN 0.417 nan 8.290 nan 0.000 0.536 191 T N -1.618 112.927 114.554 -0.015 0.000 2.737 191 T HA 0.006 4.356 4.350 0.001 0.000 0.265 191 T C 1.103 175.762 174.700 -0.067 0.000 1.038 191 T CA 1.371 63.454 62.100 -0.029 0.000 1.144 191 T CB -0.046 68.812 68.868 -0.016 0.000 0.866 191 T HN 0.375 nan 8.240 nan 0.000 0.434 192 Q N 0.932 120.661 119.800 -0.119 0.000 2.347 192 Q HA 0.549 4.889 4.340 0.001 0.000 0.271 192 Q C -1.507 174.223 176.000 -0.451 0.000 1.064 192 Q CA -0.553 55.105 55.803 -0.241 0.000 0.800 192 Q CB 2.221 30.808 28.738 -0.251 0.000 1.304 192 Q HN 0.252 nan 8.270 nan 0.000 0.438 193 T N 3.215 117.514 114.554 -0.424 0.000 2.940 193 T HA 0.675 5.025 4.350 0.001 0.000 0.288 193 T C -1.096 173.303 174.700 -0.502 0.000 1.033 193 T CA -0.345 61.512 62.100 -0.405 0.000 1.033 193 T CB 0.458 69.269 68.868 -0.095 0.000 1.079 193 T HN 0.471 nan 8.240 nan 0.000 0.496 194 Y N 0.572 120.943 120.300 0.119 0.000 2.524 194 Y HA 0.747 5.297 4.550 0.001 0.000 0.344 194 Y C -0.196 175.833 175.900 0.215 0.000 1.012 194 Y CA -2.015 56.197 58.100 0.186 0.000 1.068 194 Y CB 0.727 39.339 38.460 0.253 0.000 1.249 194 Y HN 0.545 nan 8.280 nan 0.000 0.468 195 I N 0.099 120.869 120.570 0.333 0.000 2.498 195 I HA 0.687 4.857 4.170 0.001 0.000 0.290 195 I C -0.541 175.515 176.117 -0.102 0.000 1.032 195 I CA -1.137 60.234 61.300 0.119 0.000 1.073 195 I CB 1.534 39.554 38.000 0.034 0.000 1.251 195 I HN 0.708 nan 8.210 nan 0.000 0.426 196 c N 2.677 120.994 118.600 -0.471 0.000 2.347 196 c HA 0.565 5.136 4.570 0.001 0.000 0.353 196 c C 0.049 173.814 174.090 -0.542 0.000 1.273 196 c CA -0.600 55.085 56.329 -1.074 0.000 1.861 196 c CB -0.949 40.619 42.510 -1.569 0.000 2.420 196 c HN 0.890 nan 8.230 nan 0.000 0.542 197 N N 2.304 120.728 118.700 -0.460 0.000 2.767 197 N HA 0.356 5.096 4.740 0.001 0.000 0.238 197 N C -0.645 174.717 175.510 -0.247 0.000 1.083 197 N CA -0.303 52.590 53.050 -0.262 0.000 0.964 197 N CB 1.313 39.697 38.487 -0.173 0.000 1.252 197 N HN 0.735 nan 8.380 nan 0.000 0.512 198 V N 2.953 122.728 119.914 -0.232 0.000 2.334 198 V HA 0.284 4.404 4.120 0.001 0.000 0.267 198 V C -0.951 175.060 176.094 -0.139 0.000 1.040 198 V CA -0.575 61.608 62.300 -0.194 0.000 0.866 198 V CB 0.069 31.769 31.823 -0.205 0.000 1.019 198 V HN 0.580 nan 8.190 nan 0.000 0.468 199 N N 5.541 124.174 118.700 -0.112 0.000 2.372 199 N HA 0.351 5.091 4.740 0.001 0.000 0.291 199 N C -1.024 174.462 175.510 -0.040 0.000 1.024 199 N CA -0.418 52.590 53.050 -0.070 0.000 0.873 199 N CB 1.576 40.023 38.487 -0.065 0.000 1.206 199 N HN 0.838 nan 8.380 nan 0.000 0.486 200 H N 1.873 120.860 119.070 -0.139 0.000 2.786 200 H HA 0.079 4.635 4.556 0.001 0.000 0.284 200 H C 0.783 176.063 175.328 -0.080 0.000 1.104 200 H CA -0.371 55.590 56.048 -0.146 0.000 1.339 200 H CB 1.054 30.706 29.762 -0.183 0.000 1.427 200 H HN 0.618 nan 8.280 nan 0.000 0.497 201 K N 5.528 125.751 120.400 -0.295 0.000 2.001 201 K HA -0.068 4.252 4.320 0.001 0.000 0.214 201 K C -1.186 175.190 176.600 -0.373 0.000 1.050 201 K CA 1.641 57.770 56.287 -0.264 0.000 0.934 201 K CB -1.030 31.365 32.500 -0.174 0.000 0.718 201 K HN 0.381 nan 8.250 nan 0.000 0.443 202 P HA -0.208 nan 4.420 nan 0.000 0.221 202 P C 0.208 177.384 177.300 -0.207 0.000 1.142 202 P CA 1.973 64.833 63.100 -0.401 0.000 0.804 202 P CB -0.102 31.336 31.700 -0.437 0.000 0.756 203 S N -4.854 110.724 115.700 -0.202 0.000 2.904 203 S HA 0.152 4.623 4.470 0.001 0.000 0.260 203 S C 0.380 174.988 174.600 0.015 0.000 1.000 203 S CA -0.138 58.075 58.200 0.021 0.000 1.274 203 S CB -1.185 62.136 63.200 0.201 0.000 1.196 203 S HN 0.073 nan 8.310 nan 0.000 0.678 204 N N 1.615 120.288 118.700 -0.044 0.000 2.741 204 N HA -0.150 4.591 4.740 0.001 0.000 0.250 204 N C -0.447 175.064 175.510 0.002 0.000 1.115 204 N CA 1.070 54.104 53.050 -0.026 0.000 0.724 204 N CB -2.022 36.456 38.487 -0.015 0.000 1.090 204 N HN 0.705 nan 8.380 nan 0.000 0.558 205 T N -0.303 114.271 114.554 0.035 0.000 2.904 205 T HA 0.432 4.782 4.350 0.001 0.000 0.290 205 T C 0.370 175.070 174.700 -0.000 0.000 1.018 205 T CA -0.429 61.692 62.100 0.035 0.000 1.075 205 T CB 2.296 71.209 68.868 0.075 0.000 0.986 205 T HN 0.320 nan 8.240 nan 0.000 0.523 206 K N 1.386 121.773 120.400 -0.021 0.000 2.739 206 K HA 0.442 4.763 4.320 0.001 0.000 0.288 206 K C -1.667 174.901 176.600 -0.054 0.000 1.142 206 K CA -0.490 55.771 56.287 -0.042 0.000 1.060 206 K CB 0.792 33.270 32.500 -0.037 0.000 1.338 206 K HN 0.488 nan 8.250 nan 0.000 0.514 207 V N 2.121 121.988 119.914 -0.078 0.000 2.837 207 V HA 0.460 4.580 4.120 0.001 0.000 0.310 207 V C -0.380 175.653 176.094 -0.102 0.000 1.059 207 V CA -0.505 61.743 62.300 -0.087 0.000 1.004 207 V CB 1.789 33.547 31.823 -0.108 0.000 1.045 207 V HN 0.794 nan 8.190 nan 0.000 0.465 208 D N 0.700 121.048 120.400 -0.087 0.000 2.945 208 D HA 0.226 4.866 4.640 0.001 0.000 0.340 208 D C -0.292 175.967 176.300 -0.068 0.000 1.240 208 D CA -0.423 53.523 54.000 -0.090 0.000 0.749 208 D CB 0.536 41.300 40.800 -0.061 0.000 1.217 208 D HN 0.497 nan 8.370 nan 0.000 0.514 209 K N 1.931 122.282 120.400 -0.082 0.000 2.368 209 K HA 0.170 4.491 4.320 0.001 0.000 0.282 209 K C 0.220 176.822 176.600 0.002 0.000 1.035 209 K CA -0.528 55.739 56.287 -0.033 0.000 0.973 209 K CB 0.657 33.139 32.500 -0.030 0.000 0.957 209 K HN 0.100 nan 8.250 nan 0.000 0.474 210 K N 1.921 122.352 120.400 0.052 0.000 2.095 210 K HA 0.430 4.750 4.320 0.001 0.000 0.252 210 K C -1.164 175.526 176.600 0.150 0.000 0.977 210 K CA -0.955 55.396 56.287 0.108 0.000 0.900 210 K CB 1.436 33.985 32.500 0.082 0.000 1.060 210 K HN 0.268 nan 8.250 nan 0.000 0.449 211 V N 1.163 121.208 119.914 0.219 0.000 2.531 211 V HA 0.376 4.496 4.120 0.001 0.000 0.301 211 V C -1.108 175.104 176.094 0.197 0.000 1.034 211 V CA -0.906 61.524 62.300 0.217 0.000 0.865 211 V CB 1.118 33.108 31.823 0.278 0.000 0.995 211 V HN 0.900 nan 8.190 nan 0.000 0.424 212 E N 4.860 125.145 120.200 0.141 0.000 2.288 212 E HA 0.593 4.944 4.350 0.001 0.000 0.268 212 E C -2.282 174.375 176.600 0.095 0.000 0.885 212 E CA -1.595 54.874 56.400 0.115 0.000 0.767 212 E CB 2.213 31.963 29.700 0.084 0.000 1.220 212 E HN 0.534 nan 8.360 nan 0.000 0.427 213 P HA -0.105 nan 4.420 nan 0.000 0.314 213 P C -0.561 176.771 177.300 0.052 0.000 1.376 213 P CA 0.169 63.308 63.100 0.066 0.000 0.821 213 P CB 0.186 31.922 31.700 0.060 0.000 1.691 822 S N 0.563 116.246 115.700 -0.028 0.000 3.447 822 S HA -0.165 4.306 4.470 0.001 0.000 0.371 822 S C 0.311 174.909 174.600 -0.002 0.000 0.951 822 S CA 0.324 58.514 58.200 -0.016 0.000 1.269 822 S CB -1.729 61.458 63.200 -0.022 0.000 0.919 822 S HN 0.514 nan 8.310 nan 0.000 0.516 1002 D N 3.218 122.816 120.400 -1.337 0.000 2.692 1002 D HA 0.554 5.194 4.640 0.001 0.000 0.290 1002 D C 0.529 176.336 176.300 -0.822 0.000 1.455 1002 D CA 0.496 53.995 54.000 -0.835 0.000 0.796 1002 D CB 0.487 41.067 40.800 -0.367 0.000 1.131 1002 D HN 1.277 nan 8.370 nan 0.000 0.467 1003 G N 0.000 107.979 108.800 -1.368 0.000 5.446 1003 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 1003 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1003 G CA 0.000 44.594 45.100 -0.843 0.000 0.502 1003 G HN 0.000 nan 8.290 nan 0.000 0.925