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 1s7g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 0.766 120.961 120.200 -0.009 0.000 2.285 2 E HA -0.108 4.246 4.350 0.006 0.000 0.194 2 E C 0.997 177.593 176.600 -0.007 0.000 0.997 2 E CA 2.049 58.444 56.400 -0.009 0.000 0.845 2 E CB -0.031 29.665 29.700 -0.008 0.000 0.782 2 E HN 0.757 nan 8.360 nan 0.000 0.491 3 D N 0.512 120.909 120.400 -0.005 0.000 2.117 3 D HA -0.190 4.454 4.640 0.006 0.000 0.197 3 D C 1.972 178.270 176.300 -0.002 0.000 0.987 3 D CA 2.353 56.352 54.000 -0.003 0.000 0.829 3 D CB 0.088 40.887 40.800 -0.001 0.000 0.961 3 D HN 0.289 nan 8.370 nan 0.000 0.460 4 E N 0.349 120.547 120.200 -0.004 0.000 2.110 4 E HA -0.103 4.251 4.350 0.006 0.000 0.193 4 E C 2.258 178.854 176.600 -0.006 0.000 0.988 4 E CA 1.327 57.725 56.400 -0.004 0.000 0.804 4 E CB -0.992 28.703 29.700 -0.009 0.000 0.745 4 E HN 0.540 nan 8.360 nan 0.000 0.458 5 I N -0.482 120.083 120.570 -0.009 0.000 2.394 5 I HA -0.175 3.998 4.170 0.006 0.000 0.251 5 I C 2.849 178.962 176.117 -0.006 0.000 1.136 5 I CA 1.474 62.767 61.300 -0.011 0.000 1.425 5 I CB -0.094 37.898 38.000 -0.013 0.000 1.079 5 I HN 0.185 nan 8.210 nan 0.000 0.425 6 R N 1.665 122.163 120.500 -0.004 0.000 2.070 6 R HA -0.154 4.189 4.340 0.006 0.000 0.233 6 R C 2.193 178.493 176.300 0.001 0.000 1.137 6 R CA 1.676 57.775 56.100 -0.002 0.000 0.945 6 R CB -0.136 30.164 30.300 -0.001 0.000 0.845 6 R HN 0.181 nan 8.270 nan 0.000 0.430 7 K N -0.431 119.972 120.400 0.004 0.000 2.147 7 K HA -0.061 4.263 4.320 0.006 0.000 0.205 7 K C 2.022 178.629 176.600 0.011 0.000 1.049 7 K CA 1.238 57.530 56.287 0.009 0.000 0.936 7 K CB -0.115 32.392 32.500 0.012 0.000 0.722 7 K HN 0.261 nan 8.250 nan 0.000 0.446 8 A N 1.604 124.429 122.820 0.008 0.000 1.873 8 A HA -0.085 4.238 4.320 0.006 0.000 0.215 8 A C 2.405 179.992 177.584 0.006 0.000 1.186 8 A CA 1.733 53.776 52.037 0.009 0.000 0.616 8 A CB -0.724 18.276 19.000 -0.001 0.000 0.823 8 A HN 0.308 nan 8.150 nan 0.000 0.442 9 A N -0.765 122.055 122.820 0.001 0.000 1.933 9 A HA 0.055 4.378 4.320 0.006 0.000 0.218 9 A C 2.131 179.717 177.584 0.003 0.000 1.175 9 A CA 2.366 54.402 52.037 -0.000 0.000 0.628 9 A CB -1.015 17.983 19.000 -0.003 0.000 0.814 9 A HN 0.755 nan 8.150 nan 0.000 0.444 10 E N -0.042 120.161 120.200 0.005 0.000 2.150 10 E HA -0.049 4.305 4.350 0.006 0.000 0.193 10 E C 1.809 178.415 176.600 0.009 0.000 0.985 10 E CA 1.242 57.646 56.400 0.006 0.000 0.814 10 E CB -0.734 28.970 29.700 0.006 0.000 0.752 10 E HN 0.716 nan 8.360 nan 0.000 0.466 11 I N -0.079 120.499 120.570 0.013 0.000 2.286 11 I HA -0.148 4.025 4.170 0.006 0.000 0.245 11 I C 2.663 178.790 176.117 0.017 0.000 1.104 11 I CA 0.902 62.213 61.300 0.018 0.000 1.397 11 I CB -0.056 37.961 38.000 0.028 0.000 1.072 11 I HN 0.230 nan 8.210 nan 0.000 0.417 12 L N 0.425 121.656 121.223 0.012 0.000 2.056 12 L HA -0.158 4.185 4.340 0.006 0.000 0.207 12 L C 2.862 179.735 176.870 0.005 0.000 1.078 12 L CA 1.197 56.042 54.840 0.008 0.000 0.749 12 L CB -0.769 41.290 42.059 0.001 0.000 0.901 12 L HN 0.211 nan 8.230 nan 0.000 0.433 13 A N 1.129 123.952 122.820 0.004 0.000 1.986 13 A HA -0.225 4.099 4.320 0.006 0.000 0.220 13 A C 1.863 179.449 177.584 0.004 0.000 1.171 13 A CA 2.015 54.054 52.037 0.003 0.000 0.640 13 A CB -0.495 18.506 19.000 0.002 0.000 0.811 13 A HN 0.579 nan 8.150 nan 0.000 0.451 14 K N -0.547 119.857 120.400 0.007 0.000 2.681 14 K HA 0.417 4.741 4.320 0.006 0.000 0.211 14 K C -0.609 175.998 176.600 0.011 0.000 1.075 14 K CA -0.078 56.214 56.287 0.008 0.000 1.141 14 K CB 0.381 32.885 32.500 0.007 0.000 0.896 14 K HN 0.131 nan 8.250 nan 0.000 0.470 15 S N 1.543 117.250 115.700 0.013 0.000 2.536 15 S HA 0.272 4.746 4.470 0.006 0.000 0.298 15 S C -0.034 174.578 174.600 0.019 0.000 1.083 15 S CA -0.986 57.226 58.200 0.021 0.000 0.995 15 S CB 1.606 64.821 63.200 0.025 0.000 1.058 15 S HN 0.499 nan 8.310 nan 0.000 0.488 16 K N 0.294 120.715 120.400 0.034 0.000 2.477 16 K HA 0.295 4.619 4.320 0.006 0.000 0.208 16 K C -0.189 176.450 176.600 0.066 0.000 1.117 16 K CA -0.126 56.182 56.287 0.035 0.000 1.039 16 K CB 0.239 32.760 32.500 0.035 0.000 0.937 16 K HN 0.626 nan 8.250 nan 0.000 0.570 17 H N 0.961 120.010 119.070 -0.035 0.000 2.947 17 H HA 0.400 4.960 4.556 0.006 0.000 0.222 17 H C -0.989 174.333 175.328 -0.010 0.000 1.414 17 H CA -0.330 55.690 56.048 -0.047 0.000 1.224 17 H CB 0.724 30.417 29.762 -0.114 0.000 2.100 17 H HN 0.385 nan 8.280 nan 0.000 0.524 18 A N 0.698 123.508 122.820 -0.017 0.000 2.386 18 A HA 0.562 4.886 4.320 0.006 0.000 0.248 18 A C -0.432 177.136 177.584 -0.027 0.000 1.082 18 A CA -0.246 51.796 52.037 0.008 0.000 0.789 18 A CB 0.577 19.570 19.000 -0.010 0.000 1.025 18 A HN 0.250 nan 8.150 nan 0.000 0.490 19 V N 1.808 121.730 119.914 0.013 0.000 2.735 19 V HA 0.514 4.638 4.120 0.006 0.000 0.310 19 V C -0.559 175.430 176.094 -0.176 0.000 1.061 19 V CA -0.485 61.801 62.300 -0.024 0.000 0.913 19 V CB 1.887 33.794 31.823 0.140 0.000 1.005 19 V HN 0.672 nan 8.190 nan 0.000 0.428 20 V N 4.278 124.070 119.914 -0.203 0.000 2.487 20 V HA 0.486 4.610 4.120 0.006 0.000 0.298 20 V C -0.916 175.024 176.094 -0.256 0.000 1.028 20 V CA -0.553 61.589 62.300 -0.263 0.000 0.860 20 V CB 1.711 33.418 31.823 -0.194 0.000 0.991 20 V HN 0.714 nan 8.190 nan 0.000 0.427 21 F N 4.628 124.301 119.950 -0.463 0.000 2.411 21 F HA 0.727 5.258 4.527 0.007 0.000 0.352 21 F C 0.396 176.067 175.800 -0.215 0.000 1.123 21 F CA -0.089 57.719 58.000 -0.320 0.000 1.044 21 F CB 1.613 40.425 39.000 -0.313 0.000 1.135 21 F HN 0.615 nan 8.300 nan 0.000 0.461 22 T N 2.299 116.448 114.554 -0.676 0.000 2.893 22 T HA 0.886 5.240 4.350 0.006 0.000 0.291 22 T C -0.195 174.202 174.700 -0.505 0.000 1.028 22 T CA -0.541 61.315 62.100 -0.408 0.000 0.995 22 T CB 1.587 70.370 68.868 -0.140 0.000 1.051 22 T HN 0.820 nan 8.240 nan 0.000 0.470 23 G N -0.123 108.523 108.800 -0.256 0.000 3.175 23 G HA2 0.626 4.590 3.960 0.006 0.000 0.255 23 G HA3 0.626 4.590 3.960 0.006 0.000 0.255 23 G C 1.047 175.865 174.900 -0.137 0.000 1.352 23 G CA -0.441 44.545 45.100 -0.189 0.000 1.037 23 G HN 1.041 nan 8.290 nan 0.000 0.556 24 A N -0.808 121.937 122.820 -0.124 0.000 2.032 24 A HA 0.060 4.384 4.320 0.006 0.000 0.221 24 A C 2.543 180.064 177.584 -0.105 0.000 1.165 24 A CA 2.546 54.503 52.037 -0.133 0.000 0.645 24 A CB -1.135 17.763 19.000 -0.170 0.000 0.807 24 A HN 1.263 nan 8.150 nan 0.000 0.453 25 G N 0.008 108.755 108.800 -0.088 0.000 2.476 25 G HA2 -0.294 3.670 3.960 0.006 0.000 0.218 25 G HA3 -0.294 3.670 3.960 0.006 0.000 0.218 25 G C 1.512 176.346 174.900 -0.110 0.000 1.164 25 G CA 1.108 46.158 45.100 -0.083 0.000 0.768 25 G HN 0.571 nan 8.290 nan 0.000 0.560 26 I N 0.498 120.983 120.570 -0.143 0.000 2.850 26 I HA -0.057 4.117 4.170 0.006 0.000 0.266 26 I C 1.745 177.735 176.117 -0.212 0.000 1.257 26 I CA 0.865 62.030 61.300 -0.225 0.000 1.465 26 I CB 0.214 38.029 38.000 -0.308 0.000 1.091 26 I HN 0.083 nan 8.210 nan 0.000 0.467 27 S N 0.032 115.674 115.700 -0.096 0.000 2.539 27 S HA 0.304 4.778 4.470 0.006 0.000 0.221 27 S C 1.804 176.373 174.600 -0.052 0.000 0.987 27 S CA 0.406 58.604 58.200 -0.004 0.000 0.929 27 S CB 0.569 63.758 63.200 -0.020 0.000 0.832 27 S HN 0.528 nan 8.310 nan 0.000 0.492 28 A N 2.104 124.876 122.820 -0.079 0.000 1.972 28 A HA -0.090 4.234 4.320 0.006 0.000 0.219 28 A C 1.587 179.118 177.584 -0.089 0.000 1.169 28 A CA 1.096 53.077 52.037 -0.093 0.000 0.635 28 A CB -0.312 18.634 19.000 -0.090 0.000 0.810 28 A HN 0.510 nan 8.150 nan 0.000 0.446 29 E N -0.028 120.133 120.200 -0.066 0.000 2.416 29 E HA 0.107 4.461 4.350 0.006 0.000 0.189 29 E C 0.498 177.078 176.600 -0.032 0.000 1.091 29 E CA 0.152 56.521 56.400 -0.052 0.000 0.889 29 E CB 0.064 29.739 29.700 -0.042 0.000 1.015 29 E HN 0.449 nan 8.360 nan 0.000 0.479 30 S N -0.867 114.809 115.700 -0.040 0.000 2.603 30 S HA 0.230 4.704 4.470 0.006 0.000 0.232 30 S C 1.149 175.709 174.600 -0.068 0.000 1.016 30 S CA 0.283 58.459 58.200 -0.039 0.000 0.976 30 S CB 1.313 64.489 63.200 -0.041 0.000 0.921 30 S HN 0.483 nan 8.310 nan 0.000 0.516 31 G N 1.886 110.629 108.800 -0.095 0.000 2.176 31 G HA2 -0.198 3.766 3.960 0.006 0.000 0.232 31 G HA3 -0.198 3.766 3.960 0.006 0.000 0.232 31 G C 0.017 174.823 174.900 -0.157 0.000 0.986 31 G CA -0.323 44.700 45.100 -0.129 0.000 0.643 31 G HN 0.496 nan 8.290 nan 0.000 0.522 32 I N 3.696 124.186 120.570 -0.134 0.000 2.291 32 I HA 0.276 4.450 4.170 0.006 0.000 0.290 32 I C -1.587 174.448 176.117 -0.136 0.000 1.050 32 I CA -2.103 59.118 61.300 -0.130 0.000 1.245 32 I CB 1.116 39.047 38.000 -0.115 0.000 1.405 32 I HN -0.044 nan 8.210 nan 0.000 0.478 33 P HA 0.073 nan 4.420 nan 0.000 0.272 33 P C 0.160 177.454 177.300 -0.010 0.000 1.223 33 P CA -0.099 62.926 63.100 -0.125 0.000 0.784 33 P CB 0.832 32.423 31.700 -0.182 0.000 0.923 34 T N -1.217 113.345 114.554 0.013 0.000 2.801 34 T HA 0.252 4.606 4.350 0.006 0.000 0.324 34 T C 0.923 175.812 174.700 0.316 0.000 1.088 34 T CA -0.167 61.958 62.100 0.040 0.000 0.975 34 T CB 0.000 68.883 68.868 0.025 0.000 1.316 34 T HN 0.363 nan 8.240 nan 0.000 0.533 35 F N -0.168 119.841 119.950 0.098 0.000 2.695 35 F HA 0.305 4.836 4.527 0.005 0.000 0.303 35 F C 1.414 177.289 175.800 0.125 0.000 1.091 35 F CA -1.011 57.078 58.000 0.148 0.000 1.300 35 F CB 0.443 39.564 39.000 0.202 0.000 1.071 35 F HN 0.090 nan 8.300 nan 0.000 0.578 36 R N 0.393 121.054 120.500 0.267 0.000 2.758 36 R HA 0.487 4.831 4.340 0.006 0.000 0.265 36 R C 0.800 177.176 176.300 0.127 0.000 1.016 36 R CA 0.263 56.467 56.100 0.174 0.000 1.040 36 R CB 0.547 30.925 30.300 0.130 0.000 1.152 36 R HN 0.268 nan 8.270 nan 0.000 0.503 37 G N 0.546 109.407 108.800 0.101 0.000 2.627 37 G HA2 -0.508 3.456 3.960 0.006 0.000 0.312 37 G HA3 -0.508 3.456 3.960 0.006 0.000 0.312 37 G C 1.099 176.052 174.900 0.089 0.000 1.299 37 G CA 1.457 46.604 45.100 0.079 0.000 0.989 37 G HN 0.706 nan 8.290 nan 0.000 0.547 38 E N -0.796 119.447 120.200 0.072 0.000 2.118 38 E HA -0.160 4.194 4.350 0.006 0.000 0.195 38 E C 2.189 178.868 176.600 0.131 0.000 0.992 38 E CA 2.219 58.671 56.400 0.087 0.000 0.804 38 E CB -0.706 29.027 29.700 0.054 0.000 0.741 38 E HN 0.651 nan 8.360 nan 0.000 0.458 39 D N -0.011 120.450 120.400 0.102 0.000 2.117 39 D HA -0.073 4.571 4.640 0.006 0.000 0.197 39 D C 2.271 178.720 176.300 0.248 0.000 0.987 39 D CA 1.539 55.623 54.000 0.139 0.000 0.829 39 D CB -0.823 40.023 40.800 0.076 0.000 0.961 39 D HN 0.470 nan 8.370 nan 0.000 0.460 40 G N 0.492 109.417 108.800 0.208 0.000 2.432 40 G HA2 -0.210 3.754 3.960 0.006 0.000 0.219 40 G HA3 -0.210 3.754 3.960 0.006 0.000 0.219 40 G C 1.628 176.628 174.900 0.166 0.000 1.135 40 G CA 0.290 45.508 45.100 0.197 0.000 0.767 40 G HN 0.181 nan 8.290 nan 0.000 0.550 41 L N -0.868 120.452 121.223 0.162 0.000 2.056 41 L HA 0.149 4.492 4.340 0.006 0.000 0.207 41 L C 2.389 179.357 176.870 0.162 0.000 1.078 41 L CA 1.241 56.161 54.840 0.134 0.000 0.749 41 L CB -0.644 41.486 42.059 0.119 0.000 0.901 41 L HN 0.456 nan 8.230 nan 0.000 0.433 42 W N 1.176 122.486 121.300 0.017 0.000 2.315 42 W HA -0.186 4.478 4.660 0.006 0.000 0.323 42 W C 1.207 177.719 176.519 -0.012 0.000 1.233 42 W CA 1.195 58.540 57.345 -0.000 0.000 1.267 42 W CB -0.249 29.207 29.460 -0.007 0.000 1.160 42 W HN -0.101 nan 8.180 nan 0.000 0.474 43 R N 0.661 121.268 120.500 0.177 0.000 2.583 43 R HA 0.116 4.460 4.340 0.006 0.000 0.274 43 R C 1.585 177.837 176.300 -0.080 0.000 0.998 43 R CA 0.705 56.781 56.100 -0.040 0.000 1.081 43 R CB 0.349 30.717 30.300 0.113 0.000 0.940 43 R HN 0.181 nan 8.270 nan 0.000 0.413 44 K N 4.034 124.329 120.400 -0.175 0.000 2.005 44 K HA -0.018 4.306 4.320 0.006 0.000 0.206 44 K C 0.789 177.505 176.600 0.192 0.000 1.044 44 K CA 1.118 57.370 56.287 -0.058 0.000 0.942 44 K CB -0.595 31.803 32.500 -0.171 0.000 0.727 44 K HN 0.576 nan 8.250 nan 0.000 0.439 45 Y N 0.614 120.955 120.300 0.069 0.000 2.299 45 Y HA 0.220 4.772 4.550 0.004 0.000 0.335 45 Y C 0.284 176.145 175.900 -0.064 0.000 1.287 45 Y CA -1.220 56.876 58.100 -0.007 0.000 1.424 45 Y CB 0.721 39.154 38.460 -0.044 0.000 1.326 45 Y HN 0.331 nan 8.280 nan 0.000 0.567 46 D N 2.931 123.323 120.400 -0.012 0.000 2.280 46 D HA 0.096 4.740 4.640 0.006 0.000 0.243 46 D C -1.669 174.415 176.300 -0.361 0.000 1.129 46 D CA -2.283 51.628 54.000 -0.149 0.000 0.848 46 D CB 1.706 42.420 40.800 -0.144 0.000 1.107 46 D HN 0.225 nan 8.370 nan 0.000 0.471 47 P HA -0.171 nan 4.420 nan 0.000 0.216 47 P C 0.714 177.823 177.300 -0.318 0.000 1.150 47 P CA 1.184 63.973 63.100 -0.518 0.000 0.843 47 P CB 0.451 31.894 31.700 -0.427 0.000 0.787 48 E N -0.464 119.364 120.200 -0.621 0.000 2.274 48 E HA -0.097 4.256 4.350 0.006 0.000 0.194 48 E C 2.326 178.705 176.600 -0.368 0.000 0.996 48 E CA 1.202 57.074 56.400 -0.879 0.000 0.840 48 E CB -0.107 29.116 29.700 -0.795 0.000 0.772 48 E HN 0.436 nan 8.360 nan 0.000 0.491 49 E N 0.825 120.861 120.200 -0.274 0.000 2.038 49 E HA -0.051 4.303 4.350 0.006 0.000 0.190 49 E C 2.154 178.678 176.600 -0.127 0.000 0.967 49 E CA 1.060 57.353 56.400 -0.179 0.000 0.816 49 E CB -0.844 28.749 29.700 -0.178 0.000 0.784 49 E HN 0.165 nan 8.360 nan 0.000 0.456 50 V N -2.660 117.150 119.914 -0.173 0.000 3.041 50 V HA 0.559 4.683 4.120 0.006 0.000 0.260 50 V C 2.041 178.173 176.094 0.062 0.000 1.105 50 V CA 1.196 63.447 62.300 -0.082 0.000 1.125 50 V CB 0.010 31.789 31.823 -0.074 0.000 0.730 50 V HN 0.636 nan 8.190 nan 0.000 0.479 51 A N 0.978 123.819 122.820 0.035 0.000 2.827 51 A HA 0.666 4.989 4.320 0.006 0.000 0.300 51 A C 0.823 178.613 177.584 0.344 0.000 1.237 51 A CA 0.362 52.577 52.037 0.298 0.000 0.964 51 A CB -0.485 18.679 19.000 0.272 0.000 1.143 51 A HN 0.747 nan 8.150 nan 0.000 0.554 52 S N -1.226 114.608 115.700 0.224 0.000 2.718 52 S HA 0.537 5.010 4.470 0.006 0.000 0.300 52 S C 0.828 175.487 174.600 0.098 0.000 1.117 52 S CA -0.430 57.888 58.200 0.197 0.000 1.002 52 S CB 0.868 64.152 63.200 0.140 0.000 1.092 52 S HN 0.310 nan 8.310 nan 0.000 0.542 53 I N 1.474 122.085 120.570 0.067 0.000 2.454 53 I HA -0.081 4.093 4.170 0.006 0.000 0.254 53 I C 2.079 178.262 176.117 0.111 0.000 1.156 53 I CA 1.472 62.803 61.300 0.052 0.000 1.433 53 I CB -0.764 37.254 38.000 0.030 0.000 1.082 53 I HN 0.746 nan 8.210 nan 0.000 0.432 54 S N 0.308 116.058 115.700 0.084 0.000 2.345 54 S HA -0.005 4.468 4.470 0.006 0.000 0.219 54 S C 2.058 176.699 174.600 0.068 0.000 1.031 54 S CA 1.024 59.265 58.200 0.068 0.000 0.984 54 S CB -1.016 62.206 63.200 0.037 0.000 0.874 54 S HN 0.626 nan 8.310 nan 0.000 0.451 55 G N 1.115 109.951 108.800 0.061 0.000 2.440 55 G HA2 -0.246 3.717 3.960 0.006 0.000 0.218 55 G HA3 -0.246 3.717 3.960 0.006 0.000 0.218 55 G C 1.257 176.196 174.900 0.065 0.000 1.154 55 G CA 0.832 45.958 45.100 0.044 0.000 0.767 55 G HN 0.462 nan 8.290 nan 0.000 0.552 56 F N 1.689 121.596 119.950 -0.071 0.000 2.120 56 F HA -0.085 4.446 4.527 0.007 0.000 0.300 56 F C 2.652 178.443 175.800 -0.014 0.000 1.095 56 F CA 2.064 59.964 58.000 -0.166 0.000 1.249 56 F CB -0.076 38.685 39.000 -0.399 0.000 0.995 56 F HN 0.078 nan 8.300 nan 0.000 0.480 57 K N -0.218 120.223 120.400 0.070 0.000 2.031 57 K HA -0.111 4.213 4.320 0.006 0.000 0.205 57 K C 2.482 179.160 176.600 0.130 0.000 1.049 57 K CA 1.479 57.876 56.287 0.183 0.000 0.939 57 K CB -0.428 32.193 32.500 0.201 0.000 0.717 57 K HN 0.257 nan 8.250 nan 0.000 0.438 58 R N 1.754 122.280 120.500 0.044 0.000 2.148 58 R HA -0.030 4.314 4.340 0.006 0.000 0.227 58 R C 0.793 177.069 176.300 -0.040 0.000 1.103 58 R CA 1.767 57.875 56.100 0.013 0.000 0.983 58 R CB -0.976 29.321 30.300 -0.005 0.000 0.874 58 R HN 0.464 nan 8.270 nan 0.000 0.451 59 N N -0.946 117.701 118.700 -0.089 0.000 2.785 59 N HA 0.104 4.848 4.740 0.006 0.000 0.224 59 N C -2.419 173.012 175.510 -0.131 0.000 1.448 59 N CA -0.931 52.054 53.050 -0.109 0.000 0.748 59 N CB 1.638 40.083 38.487 -0.071 0.000 1.385 59 N HN 0.013 nan 8.380 nan 0.000 0.538 60 P HA -0.215 nan 4.420 nan 0.000 0.218 60 P C 1.225 178.602 177.300 0.127 0.000 1.148 60 P CA 0.926 63.819 63.100 -0.346 0.000 0.822 60 P CB 0.331 31.620 31.700 -0.684 0.000 0.784 61 R N 0.213 120.755 120.500 0.070 0.000 2.081 61 R HA -0.080 4.264 4.340 0.006 0.000 0.235 61 R C 2.371 178.827 176.300 0.260 0.000 1.131 61 R CA 1.642 57.847 56.100 0.174 0.000 0.960 61 R CB -0.767 29.550 30.300 0.029 0.000 0.856 61 R HN 0.074 nan 8.270 nan 0.000 0.436 62 A N 0.420 123.374 122.820 0.222 0.000 1.902 62 A HA -0.189 4.134 4.320 0.006 0.000 0.217 62 A C 1.960 179.780 177.584 0.393 0.000 1.181 62 A CA 1.267 53.524 52.037 0.367 0.000 0.623 62 A CB -0.784 18.344 19.000 0.214 0.000 0.818 62 A HN 0.554 nan 8.150 nan 0.000 0.443 63 F N -0.727 119.323 119.950 0.167 0.000 2.095 63 F HA -0.212 4.317 4.527 0.002 0.000 0.298 63 F C 1.945 177.835 175.800 0.151 0.000 1.104 63 F CA 1.811 59.881 58.000 0.117 0.000 1.232 63 F CB -0.530 38.490 39.000 0.033 0.000 0.987 63 F HN 0.387 nan 8.300 nan 0.000 0.475 64 W N 0.692 122.075 121.300 0.139 0.000 2.381 64 W HA -0.033 4.638 4.660 0.018 0.000 0.301 64 W C 2.848 179.373 176.519 0.009 0.000 1.205 64 W CA 1.844 59.214 57.345 0.041 0.000 1.285 64 W CB -1.083 28.541 29.460 0.274 0.000 1.133 64 W HN 0.144 nan 8.180 nan 0.000 0.521 65 E N 0.437 120.803 120.200 0.277 0.000 2.085 65 E HA -0.272 4.082 4.350 0.006 0.000 0.194 65 E C 1.539 178.146 176.600 0.010 0.000 0.994 65 E CA 1.571 58.045 56.400 0.123 0.000 0.801 65 E CB -1.293 28.464 29.700 0.095 0.000 0.743 65 E HN 0.448 nan 8.360 nan 0.000 0.453 66 F N 1.515 121.382 119.950 -0.137 0.000 2.146 66 F HA -0.075 4.454 4.527 0.004 0.000 0.298 66 F C 2.609 178.329 175.800 -0.134 0.000 1.096 66 F CA 2.017 59.906 58.000 -0.185 0.000 1.275 66 F CB -0.109 38.833 39.000 -0.097 0.000 1.008 66 F HN 0.164 nan 8.300 nan 0.000 0.480 67 S N 0.318 115.966 115.700 -0.087 0.000 2.402 67 S HA -0.115 4.359 4.470 0.006 0.000 0.229 67 S C 1.768 176.287 174.600 -0.136 0.000 1.021 67 S CA 1.301 59.389 58.200 -0.188 0.000 0.974 67 S CB -0.191 62.751 63.200 -0.430 0.000 0.800 67 S HN 0.315 nan 8.310 nan 0.000 0.484 68 M N 1.571 121.133 119.600 -0.063 0.000 2.541 68 M HA 0.132 4.615 4.480 0.006 0.000 0.252 68 M C 0.528 176.759 176.300 -0.115 0.000 1.125 68 M CA 0.241 55.488 55.300 -0.087 0.000 1.091 68 M CB -1.073 31.495 32.600 -0.054 0.000 1.420 68 M HN 0.431 nan 8.290 nan 0.000 0.486 69 E N 1.523 121.656 120.200 -0.112 0.000 2.480 69 E HA 0.240 4.594 4.350 0.006 0.000 0.258 69 E C -0.561 176.069 176.600 0.050 0.000 0.984 69 E CA 0.522 56.898 56.400 -0.039 0.000 0.930 69 E CB 0.690 30.333 29.700 -0.096 0.000 0.936 69 E HN 0.291 nan 8.360 nan 0.000 0.466 70 M N 2.041 121.704 119.600 0.105 0.000 2.667 70 M HA 0.326 4.810 4.480 0.006 0.000 0.286 70 M C -0.655 175.688 176.300 0.073 0.000 1.270 70 M CA -1.013 54.310 55.300 0.037 0.000 0.826 70 M CB 2.768 35.338 32.600 -0.050 0.000 1.743 70 M HN 0.327 nan 8.290 nan 0.000 0.460 71 K N 1.807 122.131 120.400 -0.127 0.000 2.263 71 K HA 0.162 4.486 4.320 0.006 0.000 0.282 71 K C -0.994 175.571 176.600 -0.058 0.000 1.089 71 K CA -0.100 56.089 56.287 -0.163 0.000 0.907 71 K CB 0.250 32.526 32.500 -0.372 0.000 1.148 71 K HN 0.622 nan 8.250 nan 0.000 0.470 72 D N 2.130 122.539 120.400 0.015 0.000 2.911 72 D HA -0.194 4.450 4.640 0.006 0.000 0.227 72 D C -0.478 175.831 176.300 0.015 0.000 1.164 72 D CA 1.430 55.441 54.000 0.018 0.000 0.782 72 D CB -0.512 40.288 40.800 -0.000 0.000 1.094 72 D HN 0.578 nan 8.370 nan 0.000 0.425 73 K N -1.120 119.289 120.400 0.016 0.000 2.579 73 K HA 0.451 4.775 4.320 0.006 0.000 0.284 73 K C 0.783 177.390 176.600 0.013 0.000 0.990 73 K CA -0.889 55.413 56.287 0.025 0.000 0.880 73 K CB 1.512 34.023 32.500 0.017 0.000 1.488 73 K HN -0.197 nan 8.250 nan 0.000 0.425 74 L N 0.189 121.441 121.223 0.049 0.000 2.286 74 L HA 0.302 4.646 4.340 0.006 0.000 0.203 74 L C -0.129 176.571 176.870 -0.284 0.000 1.068 74 L CA 0.795 55.603 54.840 -0.053 0.000 0.811 74 L CB 0.278 42.415 42.059 0.129 0.000 0.989 74 L HN 0.405 nan 8.230 nan 0.000 0.467 75 F N -0.450 119.499 119.950 -0.001 0.000 2.563 75 F HA 0.632 5.160 4.527 0.002 0.000 0.316 75 F C 0.374 176.148 175.800 -0.043 0.000 1.076 75 F CA -1.063 56.927 58.000 -0.018 0.000 0.921 75 F CB 1.308 40.313 39.000 0.008 0.000 1.209 75 F HN -0.237 nan 8.300 nan 0.000 0.462 76 A N 1.559 124.426 122.820 0.078 0.000 2.279 76 A HA 0.757 5.081 4.320 0.006 0.000 0.303 76 A C -0.628 176.941 177.584 -0.025 0.000 1.108 76 A CA -0.455 51.576 52.037 -0.009 0.000 0.830 76 A CB 0.590 19.541 19.000 -0.083 0.000 1.106 76 A HN 0.818 nan 8.150 nan 0.000 0.493 77 E N 0.487 120.654 120.200 -0.055 0.000 2.336 77 E HA 0.458 4.812 4.350 0.006 0.000 0.267 77 E C -2.793 173.713 176.600 -0.156 0.000 0.906 77 E CA -2.016 54.341 56.400 -0.072 0.000 0.781 77 E CB 1.593 31.296 29.700 0.004 0.000 1.261 77 E HN 0.382 nan 8.360 nan 0.000 0.436 78 P HA 0.039 nan 4.420 nan 0.000 0.271 78 P C -1.157 176.132 177.300 -0.018 0.000 1.216 78 P CA -0.242 62.589 63.100 -0.447 0.000 0.776 78 P CB 0.439 31.659 31.700 -0.800 0.000 0.881 79 N N 3.200 122.019 118.700 0.197 0.000 2.478 79 N HA 0.350 5.093 4.740 0.006 0.000 0.275 79 N C -1.910 173.771 175.510 0.284 0.000 1.221 79 N CA -1.991 51.189 53.050 0.217 0.000 0.979 79 N CB -0.611 37.950 38.487 0.124 0.000 1.202 79 N HN 0.134 nan 8.380 nan 0.000 0.564 80 P HA -0.225 nan 4.420 nan 0.000 0.220 80 P C 0.746 178.117 177.300 0.118 0.000 1.144 80 P CA 1.550 64.775 63.100 0.209 0.000 0.800 80 P CB -0.131 31.620 31.700 0.084 0.000 0.772 81 A N -0.118 122.703 122.820 0.001 0.000 1.898 81 A HA -0.194 4.129 4.320 0.006 0.000 0.216 81 A C 2.034 179.528 177.584 -0.150 0.000 1.181 81 A CA 1.506 53.474 52.037 -0.115 0.000 0.620 81 A CB -1.743 17.117 19.000 -0.234 0.000 0.819 81 A HN 0.209 nan 8.150 nan 0.000 0.442 82 H N -1.950 117.040 119.070 -0.134 0.000 2.321 82 H HA -0.157 4.403 4.556 0.007 0.000 0.300 82 H C 1.875 177.099 175.328 -0.173 0.000 1.087 82 H CA 2.452 58.353 56.048 -0.245 0.000 1.319 82 H CB -0.382 29.095 29.762 -0.474 0.000 1.379 82 H HN 0.645 nan 8.280 nan 0.000 0.501 83 Y N 0.168 120.517 120.300 0.081 0.000 2.224 83 Y HA -0.201 4.352 4.550 0.006 0.000 0.289 83 Y C 2.717 178.626 175.900 0.015 0.000 1.146 83 Y CA 0.567 58.688 58.100 0.036 0.000 1.182 83 Y CB -0.348 38.122 38.460 0.017 0.000 0.983 83 Y HN 0.262 nan 8.280 nan 0.000 0.524 84 A N 0.441 123.352 122.820 0.152 0.000 1.908 84 A HA -0.198 4.126 4.320 0.006 0.000 0.218 84 A C 2.197 179.805 177.584 0.040 0.000 1.181 84 A CA 1.914 53.993 52.037 0.070 0.000 0.627 84 A CB -1.032 17.985 19.000 0.028 0.000 0.818 84 A HN 0.514 nan 8.150 nan 0.000 0.445 85 I N -0.479 120.108 120.570 0.029 0.000 2.252 85 I HA -0.247 3.927 4.170 0.006 0.000 0.245 85 I C 2.955 179.085 176.117 0.022 0.000 1.102 85 I CA 0.989 62.297 61.300 0.013 0.000 1.385 85 I CB -0.372 37.642 38.000 0.023 0.000 1.064 85 I HN 0.363 nan 8.210 nan 0.000 0.414 86 A N 0.510 123.359 122.820 0.049 0.000 1.933 86 A HA -0.262 4.062 4.320 0.006 0.000 0.218 86 A C 2.194 179.803 177.584 0.043 0.000 1.175 86 A CA 2.030 54.094 52.037 0.046 0.000 0.628 86 A CB -0.517 18.521 19.000 0.063 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 E N 0.387 120.621 120.200 0.057 0.000 2.051 87 E HA -0.139 4.214 4.350 0.006 0.000 0.192 87 E C 1.776 178.386 176.600 0.017 0.000 0.991 87 E CA 1.358 57.783 56.400 0.041 0.000 0.799 87 E CB -0.460 29.267 29.700 0.044 0.000 0.748 87 E HN 0.572 nan 8.360 nan 0.000 0.449 88 L N 0.537 121.765 121.223 0.008 0.000 2.187 88 L HA -0.161 4.183 4.340 0.006 0.000 0.213 88 L C 2.619 179.480 176.870 -0.016 0.000 1.100 88 L CA 1.628 56.463 54.840 -0.007 0.000 0.765 88 L CB -0.442 41.607 42.059 -0.016 0.000 0.904 88 L HN 0.328 nan 8.230 nan 0.000 0.437 89 E N 0.317 120.508 120.200 -0.015 0.000 2.158 89 E HA -0.201 4.152 4.350 0.006 0.000 0.191 89 E C 2.356 178.947 176.600 -0.016 0.000 0.982 89 E CA 0.432 56.817 56.400 -0.026 0.000 0.823 89 E CB 0.176 29.861 29.700 -0.026 0.000 0.766 89 E HN 0.305 nan 8.360 nan 0.000 0.468 90 R N -0.014 120.484 120.500 -0.002 0.000 2.119 90 R HA 0.022 4.365 4.340 0.006 0.000 0.222 90 R C 1.931 178.230 176.300 -0.002 0.000 1.088 90 R CA 0.826 56.926 56.100 0.002 0.000 0.984 90 R CB 0.017 30.323 30.300 0.011 0.000 0.884 90 R HN 0.234 nan 8.270 nan 0.000 0.447 91 M N -0.331 119.267 119.600 -0.003 0.000 2.686 91 M HA 0.086 4.570 4.480 0.006 0.000 0.246 91 M C 0.831 177.126 176.300 -0.007 0.000 1.096 91 M CA 1.041 56.338 55.300 -0.004 0.000 1.076 91 M CB 0.628 33.226 32.600 -0.003 0.000 1.504 91 M HN 0.485 nan 8.290 nan 0.000 0.524 92 G N 0.604 109.397 108.800 -0.012 0.000 2.136 92 G HA2 -0.251 3.713 3.960 0.006 0.000 0.242 92 G HA3 -0.251 3.713 3.960 0.006 0.000 0.242 92 G C 0.510 175.398 174.900 -0.020 0.000 0.989 92 G CA 0.251 45.342 45.100 -0.014 0.000 0.682 92 G HN 0.525 nan 8.290 nan 0.000 0.522 93 I N -0.837 119.717 120.570 -0.026 0.000 2.899 93 I HA 0.160 4.333 4.170 0.006 0.000 0.257 93 I C 1.162 177.245 176.117 -0.056 0.000 1.115 93 I CA 0.214 61.497 61.300 -0.028 0.000 1.451 93 I CB 0.193 38.182 38.000 -0.018 0.000 1.251 93 I HN 0.011 nan 8.210 nan 0.000 0.456 94 V N 3.275 123.151 119.914 -0.065 0.000 2.432 94 V HA 0.139 4.262 4.120 0.006 0.000 0.271 94 V C 0.732 176.744 176.094 -0.135 0.000 1.046 94 V CA -0.065 62.178 62.300 -0.094 0.000 0.945 94 V CB 1.172 32.951 31.823 -0.074 0.000 0.992 94 V HN 0.242 nan 8.190 nan 0.000 0.471 95 K N 3.153 123.418 120.400 -0.226 0.000 2.374 95 K HA 0.562 4.886 4.320 0.006 0.000 0.202 95 K C 0.108 176.588 176.600 -0.201 0.000 1.040 95 K CA 0.342 56.452 56.287 -0.296 0.000 1.085 95 K CB 1.440 33.509 32.500 -0.718 0.000 0.873 95 K HN 0.732 nan 8.250 nan 0.000 0.539 96 A N 0.156 122.888 122.820 -0.147 0.000 2.594 96 A HA 0.559 4.883 4.320 0.006 0.000 0.296 96 A C -1.509 176.008 177.584 -0.111 0.000 1.056 96 A CA -0.594 51.388 52.037 -0.091 0.000 0.693 96 A CB 1.399 20.381 19.000 -0.030 0.000 1.278 96 A HN -0.139 nan 8.150 nan 0.000 0.408 97 V N 2.353 122.182 119.914 -0.142 0.000 2.531 97 V HA 0.512 4.636 4.120 0.006 0.000 0.301 97 V C -0.597 175.365 176.094 -0.220 0.000 1.034 97 V CA -0.219 61.934 62.300 -0.245 0.000 0.865 97 V CB 1.568 33.145 31.823 -0.410 0.000 0.995 97 V HN 0.702 nan 8.190 nan 0.000 0.424 98 I N 3.864 124.317 120.570 -0.195 0.000 2.362 98 I HA 0.569 4.743 4.170 0.006 0.000 0.289 98 I C 0.052 175.940 176.117 -0.382 0.000 0.994 98 I CA -0.054 61.166 61.300 -0.134 0.000 1.158 98 I CB 1.937 40.019 38.000 0.137 0.000 1.315 98 I HN 0.633 nan 8.210 nan 0.000 0.451 99 T N 3.787 118.114 114.554 -0.379 0.000 2.906 99 T HA 0.322 4.676 4.350 0.006 0.000 0.295 99 T C 0.062 174.514 174.700 -0.414 0.000 1.075 99 T CA -0.306 61.506 62.100 -0.480 0.000 1.005 99 T CB 1.981 70.686 68.868 -0.272 0.000 1.136 99 T HN 0.676 nan 8.240 nan 0.000 0.498 100 Q N 1.253 120.775 119.800 -0.464 0.000 2.247 100 Q HA 0.262 4.606 4.340 0.006 0.000 0.211 100 Q C 0.110 176.002 176.000 -0.180 0.000 0.861 100 Q CA -0.107 55.428 55.803 -0.448 0.000 0.949 100 Q CB 0.399 28.880 28.738 -0.430 0.000 1.115 100 Q HN 0.612 nan 8.270 nan 0.000 0.507 101 N N 1.200 119.814 118.700 -0.143 0.000 2.525 101 N HA 0.142 4.886 4.740 0.006 0.000 0.271 101 N C 0.528 176.015 175.510 -0.038 0.000 1.194 101 N CA -0.068 52.938 53.050 -0.073 0.000 0.964 101 N CB 0.802 39.253 38.487 -0.059 0.000 1.126 101 N HN 0.194 nan 8.380 nan 0.000 0.452 102 I N -1.498 119.051 120.570 -0.035 0.000 3.974 102 I HA 0.221 4.395 4.170 0.006 0.000 0.334 102 I C 0.280 176.345 176.117 -0.087 0.000 1.437 102 I CA -0.287 60.994 61.300 -0.031 0.000 1.113 102 I CB 0.024 38.024 38.000 0.001 0.000 1.063 102 I HN 0.381 nan 8.210 nan 0.000 0.400 103 D N 0.787 121.121 120.400 -0.111 0.000 2.340 103 D HA -0.019 4.625 4.640 0.006 0.000 0.220 103 D C 1.257 177.445 176.300 -0.187 0.000 1.039 103 D CA 0.064 53.965 54.000 -0.166 0.000 0.866 103 D CB -0.063 40.636 40.800 -0.170 0.000 0.913 103 D HN 0.410 nan 8.370 nan 0.000 0.523 104 M N -0.498 119.019 119.600 -0.138 0.000 2.612 104 M HA -0.236 4.248 4.480 0.006 0.000 0.194 104 M C 0.409 176.595 176.300 -0.189 0.000 0.530 104 M CA 0.348 55.572 55.300 -0.126 0.000 0.548 104 M CB -1.487 31.033 32.600 -0.133 0.000 2.013 104 M HN 0.205 nan 8.290 nan 0.000 0.711 105 L N -1.102 119.941 121.223 -0.300 0.000 2.291 105 L HA -0.135 4.209 4.340 0.006 0.000 0.214 105 L C 2.482 179.038 176.870 -0.525 0.000 1.120 105 L CA 0.764 55.270 54.840 -0.557 0.000 0.799 105 L CB -0.584 40.890 42.059 -0.976 0.000 0.925 105 L HN 0.489 nan 8.230 nan 0.000 0.446 106 H N 0.124 119.096 119.070 -0.164 0.000 2.333 106 H HA -0.117 4.443 4.556 0.006 0.000 0.302 106 H C 2.271 177.530 175.328 -0.115 0.000 1.075 106 H CA 1.443 57.446 56.048 -0.075 0.000 1.348 106 H CB 0.030 29.764 29.762 -0.046 0.000 1.393 106 H HN 0.336 nan 8.280 nan 0.000 0.509 107 Q N 0.741 120.550 119.800 0.016 0.000 2.030 107 Q HA -0.081 4.263 4.340 0.006 0.000 0.204 107 Q C 2.342 178.306 176.000 -0.060 0.000 0.986 107 Q CA 1.165 56.957 55.803 -0.018 0.000 0.843 107 Q CB -0.159 28.568 28.738 -0.020 0.000 0.904 107 Q HN 0.286 nan 8.270 nan 0.000 0.420 108 R N -0.153 120.279 120.500 -0.113 0.000 2.293 108 R HA -0.001 4.343 4.340 0.006 0.000 0.219 108 R C 1.598 177.802 176.300 -0.161 0.000 1.091 108 R CA 0.911 56.937 56.100 -0.125 0.000 1.004 108 R CB -0.141 30.065 30.300 -0.156 0.000 0.865 108 R HN 0.212 nan 8.270 nan 0.000 0.469 109 A N -0.346 122.328 122.820 -0.243 0.000 2.238 109 A HA 0.271 4.595 4.320 0.006 0.000 0.210 109 A C 1.318 178.856 177.584 -0.075 0.000 1.179 109 A CA 0.719 52.534 52.037 -0.370 0.000 0.827 109 A CB 0.396 19.051 19.000 -0.576 0.000 0.856 109 A HN 0.385 nan 8.150 nan 0.000 0.488 110 G N -1.219 107.564 108.800 -0.029 0.000 2.154 110 G HA2 -0.158 3.806 3.960 0.006 0.000 0.186 110 G HA3 -0.158 3.806 3.960 0.006 0.000 0.186 110 G C 0.196 175.106 174.900 0.016 0.000 1.000 110 G CA 0.116 45.227 45.100 0.019 0.000 0.664 110 G HN 0.481 nan 8.290 nan 0.000 0.513 111 S N -0.043 115.664 115.700 0.012 0.000 2.528 111 S HA 0.397 4.871 4.470 0.006 0.000 0.277 111 S C 1.530 176.131 174.600 0.001 0.000 1.297 111 S CA -0.220 57.987 58.200 0.011 0.000 1.052 111 S CB 1.219 64.436 63.200 0.028 0.000 0.917 111 S HN 0.464 nan 8.310 nan 0.000 0.492 112 R N 1.623 122.119 120.500 -0.006 0.000 2.173 112 R HA 0.152 4.496 4.340 0.006 0.000 0.208 112 R C 0.885 177.180 176.300 -0.008 0.000 1.035 112 R CA 0.499 56.596 56.100 -0.004 0.000 1.004 112 R CB 0.228 30.526 30.300 -0.003 0.000 0.917 112 R HN 0.412 nan 8.270 nan 0.000 0.462 113 R N 1.257 121.743 120.500 -0.022 0.000 2.422 113 R HA 0.307 4.651 4.340 0.006 0.000 0.307 113 R C -1.724 174.547 176.300 -0.048 0.000 1.004 113 R CA -0.224 55.863 56.100 -0.022 0.000 0.882 113 R CB 1.496 31.785 30.300 -0.019 0.000 1.164 113 R HN -0.141 nan 8.270 nan 0.000 0.489 114 V N 6.523 126.411 119.914 -0.042 0.000 2.443 114 V HA 0.347 4.471 4.120 0.006 0.000 0.293 114 V C -0.192 175.870 176.094 -0.054 0.000 1.021 114 V CA -0.759 61.494 62.300 -0.077 0.000 0.848 114 V CB 1.820 33.605 31.823 -0.063 0.000 0.998 114 V HN 0.675 nan 8.190 nan 0.000 0.424 115 L N 4.837 126.020 121.223 -0.067 0.000 2.261 115 L HA 0.464 4.808 4.340 0.006 0.000 0.289 115 L C 0.322 177.157 176.870 -0.060 0.000 1.059 115 L CA -0.170 54.649 54.840 -0.034 0.000 0.816 115 L CB 0.896 42.950 42.059 -0.009 0.000 1.191 115 L HN 0.683 nan 8.230 nan 0.000 0.431 116 E N 4.869 125.048 120.200 -0.035 0.000 1.986 116 E HA 0.132 4.485 4.350 0.006 0.000 0.264 116 E C 0.832 177.415 176.600 -0.028 0.000 1.023 116 E CA -0.255 56.117 56.400 -0.045 0.000 0.834 116 E CB 0.939 30.630 29.700 -0.014 0.000 1.111 116 E HN 0.638 nan 8.360 nan 0.000 0.417 117 L N 1.015 122.186 121.223 -0.087 0.000 2.189 117 L HA -0.213 4.131 4.340 0.006 0.000 0.214 117 L C 1.371 178.261 176.870 0.032 0.000 1.097 117 L CA 1.420 56.217 54.840 -0.071 0.000 0.764 117 L CB -0.409 41.541 42.059 -0.181 0.000 0.900 117 L HN 0.617 nan 8.230 nan 0.000 0.436 118 H N -1.361 117.706 119.070 -0.004 0.000 2.592 118 H HA 0.289 4.848 4.556 0.006 0.000 0.279 118 H C 1.241 176.564 175.328 -0.009 0.000 1.089 118 H CA -0.153 55.887 56.048 -0.013 0.000 1.150 118 H CB 0.540 30.278 29.762 -0.041 0.000 1.575 118 H HN 0.364 nan 8.280 nan 0.000 0.547 119 G N 1.428 110.291 108.800 0.105 0.000 2.598 119 G HA2 -0.245 3.719 3.960 0.006 0.000 0.244 119 G HA3 -0.245 3.719 3.960 0.006 0.000 0.244 119 G C -0.158 174.773 174.900 0.052 0.000 1.302 119 G CA -0.101 45.041 45.100 0.070 0.000 0.903 119 G HN 0.703 nan 8.290 nan 0.000 0.575 120 S N -2.426 113.305 115.700 0.050 0.000 2.643 120 S HA 0.668 5.142 4.470 0.006 0.000 0.270 120 S C 0.445 175.079 174.600 0.057 0.000 1.166 120 S CA 0.102 58.316 58.200 0.023 0.000 0.815 120 S CB 1.308 64.504 63.200 -0.006 0.000 1.139 120 S HN 1.054 nan 8.310 nan 0.000 0.472 121 M N 1.771 121.371 119.600 -0.000 0.000 2.571 121 M HA 0.135 4.619 4.480 0.006 0.000 0.235 121 M C 0.606 177.006 176.300 0.167 0.000 1.216 121 M CA 0.113 55.473 55.300 0.099 0.000 0.979 121 M CB -0.786 31.753 32.600 -0.102 0.000 1.616 121 M HN 0.846 nan 8.290 nan 0.000 0.469 122 D N 1.192 121.661 120.400 0.115 0.000 2.178 122 D HA -0.089 4.555 4.640 0.006 0.000 0.201 122 D C 0.356 176.849 176.300 0.322 0.000 0.980 122 D CA 1.284 55.392 54.000 0.180 0.000 0.842 122 D CB 0.142 41.005 40.800 0.105 0.000 0.948 122 D HN 0.269 nan 8.370 nan 0.000 0.472 123 K N -0.852 119.734 120.400 0.310 0.000 2.435 123 K HA 0.616 4.940 4.320 0.006 0.000 0.251 123 K C -1.232 175.593 176.600 0.374 0.000 0.954 123 K CA -0.919 55.567 56.287 0.332 0.000 0.820 123 K CB 2.396 35.031 32.500 0.224 0.000 1.292 123 K HN -0.110 nan 8.250 nan 0.000 0.436 124 L N 0.623 122.096 121.223 0.417 0.000 2.376 124 L HA 0.506 4.850 4.340 0.006 0.000 0.258 124 L C -1.061 176.035 176.870 0.377 0.000 1.013 124 L CA -0.730 54.359 54.840 0.416 0.000 0.822 124 L CB 1.996 44.361 42.059 0.511 0.000 1.388 124 L HN 0.504 nan 8.230 nan 0.000 0.413 125 D N -0.180 120.406 120.400 0.310 0.000 2.780 125 D HA 0.226 4.870 4.640 0.006 0.000 0.242 125 D C -1.197 175.280 176.300 0.294 0.000 1.135 125 D CA -0.338 53.825 54.000 0.273 0.000 0.859 125 D CB 2.688 43.608 40.800 0.200 0.000 1.530 125 D HN 0.524 nan 8.370 nan 0.000 0.493 126 C N 3.205 122.682 119.300 0.295 0.000 2.576 126 C HA 0.221 4.685 4.460 0.006 0.000 0.401 126 C C 1.985 177.067 174.990 0.153 0.000 1.314 126 C CA -0.364 58.810 59.018 0.260 0.000 1.855 126 C CB -1.274 26.607 27.740 0.236 0.000 2.537 126 C HN 0.600 nan 8.230 nan 0.000 0.578 127 L N 3.959 125.289 121.223 0.179 0.000 2.478 127 L HA 0.024 4.368 4.340 0.006 0.000 0.223 127 L C 1.831 178.639 176.870 -0.103 0.000 1.140 127 L CA 0.947 55.846 54.840 0.099 0.000 0.842 127 L CB -0.375 41.795 42.059 0.186 0.000 0.953 127 L HN 0.747 nan 8.230 nan 0.000 0.452 128 D N -0.392 119.940 120.400 -0.113 0.000 2.290 128 D HA -0.064 4.579 4.640 0.006 0.000 0.224 128 D C 1.892 177.994 176.300 -0.329 0.000 0.967 128 D CA 1.487 55.376 54.000 -0.184 0.000 0.893 128 D CB 0.247 41.005 40.800 -0.070 0.000 1.037 128 D HN 0.474 nan 8.370 nan 0.000 0.477 129 C N -0.623 118.522 119.300 -0.259 0.000 3.038 129 C HA 0.303 4.767 4.460 0.006 0.000 0.279 129 C C 0.663 175.552 174.990 -0.170 0.000 1.276 129 C CA -0.235 58.661 59.018 -0.203 0.000 1.697 129 C CB -0.764 26.952 27.740 -0.040 0.000 2.032 129 C HN 0.355 nan 8.230 nan 0.000 0.636 130 H N -0.278 118.831 119.070 0.064 0.000 3.109 130 H HA -0.135 4.426 4.556 0.009 0.000 0.245 130 H C 0.171 175.508 175.328 0.015 0.000 1.187 130 H CA 1.543 57.620 56.048 0.048 0.000 1.136 130 H CB -1.912 27.867 29.762 0.029 0.000 1.243 130 H HN 0.698 nan 8.280 nan 0.000 0.328 131 E N 2.281 122.516 120.200 0.059 0.000 2.384 131 E HA 0.240 4.594 4.350 0.006 0.000 0.266 131 E C 0.439 176.928 176.600 -0.185 0.000 1.012 131 E CA 0.470 56.806 56.400 -0.106 0.000 0.901 131 E CB 0.698 30.297 29.700 -0.167 0.000 0.967 131 E HN 0.406 nan 8.360 nan 0.000 0.435 132 T N 1.467 115.859 114.554 -0.270 0.000 2.929 132 T HA 0.617 4.971 4.350 0.006 0.000 0.284 132 T C -0.663 173.816 174.700 -0.370 0.000 1.014 132 T CA -0.556 61.457 62.100 -0.146 0.000 1.051 132 T CB 0.522 69.377 68.868 -0.022 0.000 1.028 132 T HN 0.377 nan 8.240 nan 0.000 0.485 133 Y N -0.833 119.586 120.300 0.199 0.000 2.588 133 Y HA 0.471 5.030 4.550 0.016 0.000 0.343 133 Y C -0.279 175.755 175.900 0.225 0.000 1.065 133 Y CA -1.332 56.884 58.100 0.193 0.000 1.038 133 Y CB 1.922 40.567 38.460 0.309 0.000 1.297 133 Y HN 0.624 nan 8.280 nan 0.000 0.467 134 D N 0.642 121.253 120.400 0.350 0.000 2.229 134 D HA -0.035 4.609 4.640 0.006 0.000 0.249 134 D C 0.455 176.992 176.300 0.394 0.000 1.027 134 D CA -0.423 53.766 54.000 0.314 0.000 0.923 134 D CB 1.214 42.137 40.800 0.206 0.000 1.174 134 D HN 0.729 nan 8.370 nan 0.000 0.443 135 W N 2.174 123.636 121.300 0.269 0.000 2.318 135 W HA -0.290 4.382 4.660 0.021 0.000 0.313 135 W C 1.773 178.459 176.519 0.278 0.000 1.221 135 W CA 2.308 59.851 57.345 0.330 0.000 1.266 135 W CB -0.103 29.518 29.460 0.268 0.000 1.150 135 W HN 0.430 nan 8.180 nan 0.000 0.496 136 S N 0.433 116.303 115.700 0.283 0.000 2.440 136 S HA -0.318 4.155 4.470 0.006 0.000 0.240 136 S C 1.509 176.066 174.600 -0.070 0.000 1.014 136 S CA 1.833 60.098 58.200 0.109 0.000 0.980 136 S CB -0.625 62.647 63.200 0.121 0.000 0.775 136 S HN 0.419 nan 8.310 nan 0.000 0.499 137 E N 1.100 121.203 120.200 -0.162 0.000 2.204 137 E HA -0.048 4.305 4.350 0.006 0.000 0.195 137 E C 0.674 176.807 176.600 -0.778 0.000 0.990 137 E CA 1.085 57.200 56.400 -0.474 0.000 0.821 137 E CB -0.428 28.897 29.700 -0.625 0.000 0.750 137 E HN 0.765 nan 8.360 nan 0.000 0.477 138 F N -0.984 118.778 119.950 -0.313 0.000 2.668 138 F HA 0.223 4.744 4.527 -0.010 0.000 0.301 138 F C 1.560 177.157 175.800 -0.339 0.000 1.106 138 F CA -0.131 57.595 58.000 -0.456 0.000 1.289 138 F CB 0.472 39.012 39.000 -0.767 0.000 1.006 138 F HN -0.076 nan 8.300 nan 0.000 0.535 139 V N 0.635 120.507 119.914 -0.071 0.000 2.324 139 V HA -0.299 3.824 4.120 0.006 0.000 0.250 139 V C 2.041 178.179 176.094 0.074 0.000 1.060 139 V CA 2.490 64.829 62.300 0.065 0.000 1.042 139 V CB -0.059 31.777 31.823 0.023 0.000 0.650 139 V HN 0.426 nan 8.190 nan 0.000 0.450 140 E N -0.408 119.782 120.200 -0.017 0.000 2.106 140 E HA -0.230 4.123 4.350 0.006 0.000 0.192 140 E C 1.854 178.440 176.600 -0.024 0.000 0.984 140 E CA 1.652 58.044 56.400 -0.014 0.000 0.806 140 E CB -0.235 29.437 29.700 -0.047 0.000 0.750 140 E HN 0.744 nan 8.360 nan 0.000 0.458 141 D N 0.303 120.642 120.400 -0.102 0.000 2.092 141 D HA -0.162 4.481 4.640 0.006 0.000 0.193 141 D C 1.589 177.788 176.300 -0.169 0.000 0.994 141 D CA 1.085 54.973 54.000 -0.187 0.000 0.828 141 D CB -0.245 40.357 40.800 -0.330 0.000 0.963 141 D HN 0.075 nan 8.370 nan 0.000 0.450 142 F N 0.626 120.526 119.950 -0.085 0.000 2.134 142 F HA -0.102 4.439 4.527 0.024 0.000 0.299 142 F C 2.187 178.004 175.800 0.028 0.000 1.097 142 F CA 0.860 58.822 58.000 -0.062 0.000 1.264 142 F CB -0.919 38.060 39.000 -0.036 0.000 1.001 142 F HN -0.082 nan 8.300 nan 0.000 0.479 143 N N 1.129 119.986 118.700 0.263 0.000 2.137 143 N HA -0.242 4.502 4.740 0.006 0.000 0.190 143 N C 1.368 176.950 175.510 0.120 0.000 1.017 143 N CA 1.578 54.748 53.050 0.200 0.000 0.859 143 N CB -0.312 38.260 38.487 0.141 0.000 1.002 143 N HN 0.395 nan 8.380 nan 0.000 0.428 144 K N -1.323 119.120 120.400 0.072 0.000 2.520 144 K HA 0.265 4.589 4.320 0.006 0.000 0.205 144 K C 0.748 177.368 176.600 0.034 0.000 1.035 144 K CA 0.410 56.721 56.287 0.040 0.000 1.188 144 K CB -0.171 32.337 32.500 0.013 0.000 0.894 144 K HN 0.115 nan 8.250 nan 0.000 0.497 145 G N 1.108 109.944 108.800 0.059 0.000 2.153 145 G HA2 -0.321 3.643 3.960 0.006 0.000 0.252 145 G HA3 -0.321 3.643 3.960 0.006 0.000 0.252 145 G C -0.185 174.726 174.900 0.018 0.000 0.994 145 G CA 0.702 45.833 45.100 0.053 0.000 0.698 145 G HN 0.562 nan 8.290 nan 0.000 0.521 146 E N 0.040 120.219 120.200 -0.034 0.000 2.239 146 E HA 0.733 5.087 4.350 0.006 0.000 0.261 146 E C 1.012 177.462 176.600 -0.250 0.000 1.016 146 E CA -0.868 55.471 56.400 -0.103 0.000 0.882 146 E CB 0.763 30.402 29.700 -0.102 0.000 1.190 146 E HN 0.752 nan 8.360 nan 0.000 0.415 147 I N -1.400 119.003 120.570 -0.278 0.000 2.793 147 I HA 0.642 4.816 4.170 0.006 0.000 0.313 147 I C -2.194 173.530 176.117 -0.655 0.000 0.998 147 I CA -2.786 58.192 61.300 -0.536 0.000 1.140 147 I CB 1.576 39.433 38.000 -0.239 0.000 1.327 147 I HN 0.276 nan 8.210 nan 0.000 0.491 148 P HA 0.183 nan 4.420 nan 0.000 0.266 148 P C -1.210 175.746 177.300 -0.574 0.000 1.195 148 P CA -0.054 62.326 63.100 -1.200 0.000 0.768 148 P CB 0.426 31.081 31.700 -1.743 0.000 0.838 149 R N 2.880 123.133 120.500 -0.411 0.000 2.538 149 R HA 0.372 4.716 4.340 0.006 0.000 0.292 149 R C -1.092 175.139 176.300 -0.116 0.000 1.008 149 R CA -0.737 55.203 56.100 -0.268 0.000 0.896 149 R CB 0.921 31.027 30.300 -0.323 0.000 1.187 149 R HN 0.536 nan 8.270 nan 0.000 0.440 150 C N 5.398 124.654 119.300 -0.072 0.000 2.592 150 C HA 0.125 4.588 4.460 0.006 0.000 0.408 150 C C 1.586 176.614 174.990 0.064 0.000 1.436 150 C CA -0.365 58.711 59.018 0.097 0.000 1.595 150 C CB -0.181 27.668 27.740 0.182 0.000 2.487 150 C HN 0.848 nan 8.230 nan 0.000 0.610 151 R N 4.028 124.602 120.500 0.123 0.000 2.189 151 R HA -0.063 4.281 4.340 0.006 0.000 0.218 151 R C 1.955 178.308 176.300 0.088 0.000 1.074 151 R CA 0.974 57.117 56.100 0.072 0.000 0.991 151 R CB -0.446 29.897 30.300 0.072 0.000 0.883 151 R HN 0.781 nan 8.270 nan 0.000 0.457 152 K N 0.605 121.092 120.400 0.145 0.000 2.128 152 K HA -0.057 4.267 4.320 0.006 0.000 0.202 152 K C 1.612 178.242 176.600 0.049 0.000 1.050 152 K CA 1.408 57.748 56.287 0.089 0.000 0.966 152 K CB 0.212 32.769 32.500 0.096 0.000 0.759 152 K HN 0.330 nan 8.250 nan 0.000 0.454 153 C N -2.517 116.811 119.300 0.047 0.000 3.491 153 C HA 0.562 5.026 4.460 0.006 0.000 0.298 153 C C 1.341 176.323 174.990 -0.013 0.000 1.424 153 C CA 0.045 59.073 59.018 0.017 0.000 1.772 153 C CB 0.059 27.811 27.740 0.019 0.000 2.447 153 C HN 0.611 nan 8.230 nan 0.000 0.670 154 G N 1.551 110.325 108.800 -0.044 0.000 2.179 154 G HA2 -0.245 3.719 3.960 0.006 0.000 0.260 154 G HA3 -0.245 3.719 3.960 0.006 0.000 0.260 154 G C 0.248 174.997 174.900 -0.252 0.000 0.977 154 G CA 0.610 45.624 45.100 -0.143 0.000 0.641 154 G HN 1.122 nan 8.290 nan 0.000 0.533 155 S N -0.827 114.811 115.700 -0.103 0.000 2.568 155 S HA 0.413 4.887 4.470 0.006 0.000 0.282 155 S C 0.974 175.478 174.600 -0.160 0.000 1.338 155 S CA 0.164 58.361 58.200 -0.004 0.000 1.045 155 S CB 0.341 63.642 63.200 0.169 0.000 0.873 155 S HN 0.349 nan 8.310 nan 0.000 0.516 156 Y N 2.336 122.660 120.300 0.040 0.000 2.485 156 Y HA 0.293 4.827 4.550 -0.026 0.000 0.260 156 Y C -0.322 175.376 175.900 -0.336 0.000 1.173 156 Y CA -0.270 57.706 58.100 -0.207 0.000 1.252 156 Y CB 0.075 38.325 38.460 -0.351 0.000 1.123 156 Y HN 0.648 nan 8.280 nan 0.000 0.524 157 Y N -0.344 120.053 120.300 0.163 0.000 2.880 157 Y HA 0.352 4.907 4.550 0.009 0.000 0.386 157 Y C 0.023 176.180 175.900 0.428 0.000 1.172 157 Y CA -1.091 57.166 58.100 0.262 0.000 1.770 157 Y CB -0.173 38.405 38.460 0.197 0.000 1.809 157 Y HN -0.280 nan 8.280 nan 0.000 0.472 158 V N 1.999 122.220 119.914 0.511 0.000 2.322 158 V HA 0.126 4.250 4.120 0.006 0.000 0.258 158 V C 0.273 176.682 176.094 0.524 0.000 1.074 158 V CA -1.005 61.536 62.300 0.402 0.000 0.909 158 V CB 0.520 32.400 31.823 0.096 0.000 1.090 158 V HN 0.367 nan 8.190 nan 0.000 0.486 159 K N 7.965 128.524 120.400 0.266 0.000 2.258 159 K HA 0.382 4.705 4.320 0.006 0.000 0.284 159 K C -2.379 174.245 176.600 0.041 0.000 1.051 159 K CA -1.841 54.327 56.287 -0.198 0.000 0.923 159 K CB 1.453 33.656 32.500 -0.495 0.000 1.046 159 K HN 0.349 nan 8.250 nan 0.000 0.474 160 P HA 0.049 nan 4.420 nan 0.000 0.272 160 P C -0.905 176.463 177.300 0.113 0.000 1.223 160 P CA -0.076 63.196 63.100 0.288 0.000 0.784 160 P CB 0.583 32.546 31.700 0.438 0.000 0.923 161 R N 1.196 121.790 120.500 0.156 0.000 4.792 161 R HA 0.207 4.551 4.340 0.006 0.000 0.205 161 R C 0.379 176.721 176.300 0.070 0.000 1.875 161 R CA -0.239 55.917 56.100 0.094 0.000 1.588 161 R CB -0.646 29.722 30.300 0.114 0.000 1.401 161 R HN 0.383 nan 8.270 nan 0.000 0.834 162 V N -2.974 116.963 119.914 0.039 0.000 3.019 162 V HA 0.511 4.635 4.120 0.006 0.000 0.317 162 V C 0.208 176.290 176.094 -0.020 0.000 1.094 162 V CA -1.048 61.272 62.300 0.033 0.000 1.000 162 V CB 2.174 34.028 31.823 0.052 0.000 1.060 162 V HN -0.102 nan 8.190 nan 0.000 0.443 163 V N 4.153 124.048 119.914 -0.032 0.000 2.405 163 V HA 0.321 4.445 4.120 0.006 0.000 0.264 163 V C 0.354 176.326 176.094 -0.203 0.000 1.048 163 V CA -0.017 62.226 62.300 -0.094 0.000 0.966 163 V CB 0.189 31.970 31.823 -0.070 0.000 1.015 163 V HN 0.705 nan 8.190 nan 0.000 0.477 164 L N 4.173 125.299 121.223 -0.161 0.000 2.387 164 L HA 0.550 4.894 4.340 0.006 0.000 0.266 164 L C -0.034 176.743 176.870 -0.155 0.000 1.059 164 L CA -0.696 54.044 54.840 -0.166 0.000 0.801 164 L CB 0.927 42.923 42.059 -0.106 0.000 1.223 164 L HN 0.401 nan 8.230 nan 0.000 0.456 165 F N 0.971 120.920 119.950 -0.002 0.000 2.590 165 F HA 0.241 4.771 4.527 0.005 0.000 0.389 165 F C 1.269 177.069 175.800 -0.001 0.000 1.049 165 F CA 1.250 59.253 58.000 0.004 0.000 1.199 165 F CB 0.146 39.153 39.000 0.012 0.000 1.058 165 F HN 0.688 nan 8.300 nan 0.000 0.556 166 G N 1.910 110.808 108.800 0.163 0.000 2.143 166 G HA2 -0.170 3.794 3.960 0.006 0.000 0.175 166 G HA3 -0.170 3.794 3.960 0.006 0.000 0.175 166 G C -0.404 174.527 174.900 0.051 0.000 1.004 166 G CA -0.579 44.580 45.100 0.098 0.000 0.671 166 G HN 0.579 nan 8.290 nan 0.000 0.512 167 E N 0.251 120.471 120.200 0.032 0.000 2.393 167 E HA 0.565 4.919 4.350 0.006 0.000 0.273 167 E C -2.446 174.171 176.600 0.028 0.000 0.918 167 E CA -1.840 54.570 56.400 0.017 0.000 0.773 167 E CB 2.599 32.294 29.700 -0.008 0.000 1.275 167 E HN 0.171 nan 8.360 nan 0.000 0.451 168 P HA 0.283 nan 4.420 nan 0.000 0.279 168 P C -0.677 176.668 177.300 0.075 0.000 1.276 168 P CA -0.570 62.563 63.100 0.055 0.000 0.801 168 P CB 0.834 32.562 31.700 0.047 0.000 1.127 169 L N 0.447 121.737 121.223 0.112 0.000 2.399 169 L HA 0.358 4.702 4.340 0.006 0.000 0.265 169 L C -2.114 174.822 176.870 0.111 0.000 1.089 169 L CA -2.025 52.900 54.840 0.141 0.000 0.802 169 L CB -0.317 41.860 42.059 0.197 0.000 1.180 169 L HN 0.239 nan 8.230 nan 0.000 0.454 170 P HA 0.168 nan 4.420 nan 0.000 0.269 170 P C 0.218 177.576 177.300 0.097 0.000 1.263 170 P CA -0.131 63.020 63.100 0.085 0.000 0.813 170 P CB 0.736 32.482 31.700 0.078 0.000 0.868 171 Q N 3.779 123.632 119.800 0.089 0.000 2.061 171 Q HA -0.223 4.121 4.340 0.006 0.000 0.204 171 Q C 2.670 178.745 176.000 0.125 0.000 0.984 171 Q CA 2.433 58.299 55.803 0.105 0.000 0.846 171 Q CB -0.718 28.063 28.738 0.072 0.000 0.902 171 Q HN 0.383 nan 8.270 nan 0.000 0.421 172 R N -0.444 120.106 120.500 0.084 0.000 2.127 172 R HA -0.123 4.220 4.340 0.006 0.000 0.238 172 R C 2.225 178.625 176.300 0.168 0.000 1.134 172 R CA 2.092 58.248 56.100 0.092 0.000 0.975 172 R CB -1.715 28.613 30.300 0.047 0.000 0.865 172 R HN 0.415 nan 8.270 nan 0.000 0.447 173 T N 0.384 115.015 114.554 0.129 0.000 2.894 173 T HA 0.145 4.499 4.350 0.006 0.000 0.258 173 T C 1.931 176.702 174.700 0.118 0.000 1.043 173 T CA 0.779 62.946 62.100 0.112 0.000 1.141 173 T CB -0.145 68.769 68.868 0.076 0.000 0.873 173 T HN 0.283 nan 8.240 nan 0.000 0.449 174 L N 0.537 121.840 121.223 0.134 0.000 2.046 174 L HA -0.048 4.296 4.340 0.006 0.000 0.208 174 L C 2.287 179.235 176.870 0.129 0.000 1.077 174 L CA 1.747 56.661 54.840 0.124 0.000 0.747 174 L CB -0.397 41.757 42.059 0.159 0.000 0.896 174 L HN 0.289 nan 8.230 nan 0.000 0.432 175 F N 1.020 120.988 119.950 0.030 0.000 2.134 175 F HA -0.244 4.287 4.527 0.006 0.000 0.299 175 F C 2.321 178.119 175.800 -0.003 0.000 1.097 175 F CA 1.804 59.813 58.000 0.014 0.000 1.264 175 F CB -0.201 38.807 39.000 0.013 0.000 1.001 175 F HN 0.099 nan 8.300 nan 0.000 0.479 176 E N 0.262 120.505 120.200 0.071 0.000 2.150 176 E HA -0.152 4.202 4.350 0.006 0.000 0.193 176 E C 2.375 178.895 176.600 -0.133 0.000 0.985 176 E CA 0.790 57.140 56.400 -0.084 0.000 0.814 176 E CB -0.322 29.439 29.700 0.103 0.000 0.752 176 E HN 0.546 nan 8.360 nan 0.000 0.466 177 A N 1.177 123.965 122.820 -0.053 0.000 1.877 177 A HA -0.183 4.140 4.320 0.006 0.000 0.216 177 A C 2.139 179.672 177.584 -0.085 0.000 1.186 177 A CA 1.116 53.140 52.037 -0.020 0.000 0.620 177 A CB -0.566 18.450 19.000 0.027 0.000 0.822 177 A HN 0.142 nan 8.150 nan 0.000 0.443 178 I N -0.365 120.114 120.570 -0.151 0.000 2.226 178 I HA -0.211 3.963 4.170 0.006 0.000 0.245 178 I C 2.397 178.348 176.117 -0.276 0.000 1.100 178 I CA 1.250 62.434 61.300 -0.192 0.000 1.374 178 I CB -0.330 37.571 38.000 -0.165 0.000 1.057 178 I HN 0.286 nan 8.210 nan 0.000 0.413 179 E N 0.421 120.353 120.200 -0.447 0.000 2.153 179 E HA -0.255 4.099 4.350 0.006 0.000 0.194 179 E C 1.939 178.247 176.600 -0.488 0.000 0.988 179 E CA 1.058 57.137 56.400 -0.535 0.000 0.811 179 E CB -0.166 29.069 29.700 -0.775 0.000 0.746 179 E HN 0.423 nan 8.360 nan 0.000 0.466 180 E N 0.999 121.024 120.200 -0.293 0.000 2.072 180 E HA -0.075 4.278 4.350 0.006 0.000 0.191 180 E C 1.881 178.510 176.600 0.048 0.000 0.985 180 E CA 1.371 57.724 56.400 -0.079 0.000 0.801 180 E CB -0.260 29.469 29.700 0.048 0.000 0.750 180 E HN 0.168 nan 8.360 nan 0.000 0.452 181 A N 0.694 123.501 122.820 -0.021 0.000 1.930 181 A HA -0.169 4.155 4.320 0.006 0.000 0.217 181 A C 2.022 179.551 177.584 -0.092 0.000 1.175 181 A CA 1.633 53.632 52.037 -0.063 0.000 0.627 181 A CB -0.401 18.462 19.000 -0.229 0.000 0.815 181 A HN 0.192 nan 8.150 nan 0.000 0.443 182 K N -1.007 119.316 120.400 -0.128 0.000 2.211 182 K HA -0.146 4.178 4.320 0.006 0.000 0.203 182 K C 1.295 177.896 176.600 0.000 0.000 1.050 182 K CA 1.550 57.773 56.287 -0.106 0.000 0.945 182 K CB -0.233 32.173 32.500 -0.157 0.000 0.732 182 K HN 1.006 nan 8.250 nan 0.000 0.451 183 H N -2.075 116.958 119.070 -0.061 0.000 2.785 183 H HA 0.233 4.793 4.556 0.006 0.000 0.268 183 H C 0.413 175.724 175.328 -0.029 0.000 1.153 183 H CA -0.946 55.061 56.048 -0.069 0.000 1.111 183 H CB -0.240 29.452 29.762 -0.117 0.000 1.633 183 H HN 0.116 nan 8.280 nan 0.000 0.576 184 C N 1.189 120.658 119.300 0.282 0.000 2.580 184 C HA 0.197 4.661 4.460 0.006 0.000 0.371 184 C C 1.510 176.573 174.990 0.122 0.000 1.308 184 C CA -0.024 59.142 59.018 0.248 0.000 2.428 184 C CB 1.699 29.614 27.740 0.292 0.000 2.529 184 C HN 0.704 nan 8.230 nan 0.000 0.657 185 D N 0.710 121.176 120.400 0.111 0.000 2.417 185 D HA 0.296 4.940 4.640 0.006 0.000 0.207 185 D C 0.344 176.688 176.300 0.073 0.000 1.075 185 D CA 0.629 54.667 54.000 0.063 0.000 0.851 185 D CB 0.119 40.945 40.800 0.043 0.000 0.976 185 D HN 1.004 nan 8.370 nan 0.000 0.505 186 A N -0.076 122.809 122.820 0.107 0.000 2.459 186 A HA 0.576 4.900 4.320 0.006 0.000 0.296 186 A C -2.071 175.625 177.584 0.188 0.000 1.039 186 A CA -0.809 51.297 52.037 0.115 0.000 0.698 186 A CB 1.333 20.376 19.000 0.071 0.000 1.261 186 A HN 0.108 nan 8.150 nan 0.000 0.405 187 F N 2.949 122.915 119.950 0.027 0.000 2.496 187 F HA 0.678 5.209 4.527 0.006 0.000 0.341 187 F C -0.453 175.407 175.800 0.101 0.000 1.134 187 F CA -0.576 57.449 58.000 0.042 0.000 0.968 187 F CB 1.569 40.565 39.000 -0.007 0.000 1.205 187 F HN 0.611 nan 8.300 nan 0.000 0.436 188 M N 7.659 127.110 119.600 -0.249 0.000 2.167 188 M HA 0.593 5.077 4.480 0.006 0.000 0.333 188 M C -1.861 174.274 176.300 -0.275 0.000 1.030 188 M CA -0.604 54.606 55.300 -0.151 0.000 0.963 188 M CB 1.238 33.783 32.600 -0.091 0.000 1.589 188 M HN 0.343 nan 8.290 nan 0.000 0.431 189 V N 5.722 125.558 119.914 -0.131 0.000 2.481 189 V HA 0.565 4.689 4.120 0.006 0.000 0.286 189 V C -0.614 175.422 176.094 -0.095 0.000 1.042 189 V CA -0.507 61.750 62.300 -0.073 0.000 0.928 189 V CB 1.683 33.519 31.823 0.022 0.000 0.986 189 V HN 0.698 nan 8.190 nan 0.000 0.462 190 V N 3.132 123.004 119.914 -0.071 0.000 2.569 190 V HA 0.690 4.814 4.120 0.006 0.000 0.301 190 V C 0.605 176.645 176.094 -0.090 0.000 1.044 190 V CA 0.020 62.262 62.300 -0.097 0.000 0.874 190 V CB 1.258 33.011 31.823 -0.117 0.000 1.002 190 V HN 1.146 nan 8.190 nan 0.000 0.424 191 G N 3.334 112.084 108.800 -0.084 0.000 2.295 191 G HA2 -0.178 3.786 3.960 0.006 0.000 0.287 191 G HA3 -0.178 3.786 3.960 0.006 0.000 0.287 191 G C 0.021 174.895 174.900 -0.043 0.000 1.055 191 G CA 0.751 45.805 45.100 -0.076 0.000 0.922 191 G HN 1.215 nan 8.290 nan 0.000 0.503 192 S N -1.392 114.311 115.700 0.004 0.000 2.548 192 S HA 0.698 5.172 4.470 0.006 0.000 0.276 192 S C 0.881 175.527 174.600 0.076 0.000 1.129 192 S CA 0.634 58.879 58.200 0.075 0.000 0.931 192 S CB 1.879 65.216 63.200 0.228 0.000 1.068 192 S HN 0.670 nan 8.310 nan 0.000 0.480 193 S N 3.319 119.071 115.700 0.088 0.000 2.562 193 S HA 0.288 4.762 4.470 0.006 0.000 0.221 193 S C 0.608 175.272 174.600 0.107 0.000 0.975 193 S CA 0.055 58.303 58.200 0.080 0.000 0.918 193 S CB -0.977 62.274 63.200 0.084 0.000 0.772 193 S HN 0.844 nan 8.310 nan 0.000 0.531 194 L N 0.310 121.621 121.223 0.146 0.000 3.601 194 L HA -0.193 4.151 4.340 0.006 0.000 0.469 194 L C 0.515 177.466 176.870 0.134 0.000 1.294 194 L CA -0.379 54.544 54.840 0.138 0.000 0.829 194 L CB -2.015 40.115 42.059 0.117 0.000 1.628 194 L HN 0.181 nan 8.230 nan 0.000 0.868 195 V N -1.589 118.417 119.914 0.154 0.000 2.911 195 V HA 0.089 4.213 4.120 0.006 0.000 0.237 195 V C 1.069 177.276 176.094 0.187 0.000 1.156 195 V CA 0.718 63.113 62.300 0.158 0.000 1.180 195 V CB 1.120 33.035 31.823 0.154 0.000 0.932 195 V HN 0.215 nan 8.190 nan 0.000 0.483 196 V N 1.800 121.842 119.914 0.214 0.000 2.439 196 V HA 0.123 4.246 4.120 0.006 0.000 0.271 196 V C 0.106 176.353 176.094 0.255 0.000 1.040 196 V CA -0.409 62.046 62.300 0.259 0.000 1.002 196 V CB -0.223 31.776 31.823 0.293 0.000 1.000 196 V HN 0.475 nan 8.190 nan 0.000 0.477 197 Y N 9.549 129.944 120.300 0.158 0.000 2.904 197 Y HA 0.038 4.592 4.550 0.006 0.000 0.336 197 Y C -1.212 174.775 175.900 0.146 0.000 1.263 197 Y CA -1.013 57.163 58.100 0.126 0.000 1.547 197 Y CB 0.723 39.248 38.460 0.110 0.000 1.272 197 Y HN 0.514 nan 8.280 nan 0.000 0.596 198 P HA 0.192 nan 4.420 nan 0.000 0.254 198 P C 0.200 177.261 177.300 -0.399 0.000 1.620 198 P CA 0.647 63.153 63.100 -0.991 0.000 1.050 198 P CB 0.140 31.109 31.700 -1.219 0.000 1.539 199 A N 1.331 124.042 122.820 -0.181 0.000 1.940 199 A HA -0.072 4.252 4.320 0.006 0.000 0.219 199 A C 2.253 179.733 177.584 -0.173 0.000 1.176 199 A CA 1.929 53.809 52.037 -0.261 0.000 0.631 199 A CB -1.179 17.878 19.000 0.095 0.000 0.814 199 A HN 0.303 nan 8.150 nan 0.000 0.446 200 A N -0.951 121.856 122.820 -0.023 0.000 2.119 200 A HA 0.019 4.342 4.320 0.006 0.000 0.216 200 A C 1.793 179.438 177.584 0.102 0.000 1.152 200 A CA 1.361 53.442 52.037 0.073 0.000 0.708 200 A CB -0.222 18.856 19.000 0.130 0.000 0.805 200 A HN 0.639 nan 8.150 nan 0.000 0.460 201 E N -0.671 119.523 120.200 -0.010 0.000 2.340 201 E HA 0.165 4.519 4.350 0.006 0.000 0.198 201 E C 1.653 178.187 176.600 -0.111 0.000 0.961 201 E CA -0.084 56.324 56.400 0.014 0.000 0.905 201 E CB -0.014 29.684 29.700 -0.003 0.000 0.884 201 E HN 0.523 nan 8.360 nan 0.000 0.491 202 L N 1.356 122.421 121.223 -0.264 0.000 2.042 202 L HA -0.141 4.202 4.340 0.006 0.000 0.210 202 L C -0.695 175.789 176.870 -0.644 0.000 1.076 202 L CA 1.435 56.039 54.840 -0.394 0.000 0.749 202 L CB -1.383 40.455 42.059 -0.370 0.000 0.893 202 L HN 0.108 nan 8.230 nan 0.000 0.432 203 P HA -0.187 nan 4.420 nan 0.000 0.215 203 P C 1.199 178.053 177.300 -0.742 0.000 1.153 203 P CA 1.471 64.098 63.100 -0.788 0.000 0.853 203 P CB -0.048 31.314 31.700 -0.565 0.000 0.788 204 Y N -1.072 119.015 120.300 -0.354 0.000 2.293 204 Y HA -0.093 4.461 4.550 0.006 0.000 0.291 204 Y C 2.311 178.053 175.900 -0.263 0.000 1.137 204 Y CA 0.848 58.788 58.100 -0.266 0.000 1.202 204 Y CB -1.112 37.244 38.460 -0.173 0.000 0.990 204 Y HN -0.092 nan 8.280 nan 0.000 0.537 205 I N -0.644 119.826 120.570 -0.167 0.000 2.179 205 I HA -0.324 3.849 4.170 0.006 0.000 0.242 205 I C 2.558 178.525 176.117 -0.250 0.000 1.088 205 I CA 1.278 62.467 61.300 -0.184 0.000 1.357 205 I CB -0.626 37.251 38.000 -0.205 0.000 1.051 205 I HN 0.181 nan 8.210 nan 0.000 0.409 206 A N 0.461 123.026 122.820 -0.425 0.000 1.933 206 A HA -0.245 4.079 4.320 0.006 0.000 0.218 206 A C 2.366 179.782 177.584 -0.279 0.000 1.175 206 A CA 1.745 53.542 52.037 -0.401 0.000 0.628 206 A CB -0.465 18.100 19.000 -0.725 0.000 0.814 206 A HN 0.338 nan 8.150 nan 0.000 0.444 207 K N -0.062 120.150 120.400 -0.314 0.000 2.057 207 K HA -0.140 4.184 4.320 0.006 0.000 0.206 207 K C 2.159 178.681 176.600 -0.130 0.000 1.050 207 K CA 1.569 57.721 56.287 -0.225 0.000 0.935 207 K CB -0.165 32.172 32.500 -0.271 0.000 0.715 207 K HN 0.446 nan 8.250 nan 0.000 0.439 208 K N 0.267 120.602 120.400 -0.108 0.000 2.063 208 K HA -0.132 4.192 4.320 0.006 0.000 0.208 208 K C 1.740 178.300 176.600 -0.065 0.000 1.048 208 K CA 1.421 57.668 56.287 -0.066 0.000 0.928 208 K CB -0.188 32.280 32.500 -0.054 0.000 0.713 208 K HN 0.199 nan 8.250 nan 0.000 0.442 209 A N 0.044 122.815 122.820 -0.081 0.000 2.216 209 A HA 0.088 4.412 4.320 0.006 0.000 0.214 209 A C 1.403 178.958 177.584 -0.048 0.000 1.160 209 A CA 1.225 53.226 52.037 -0.061 0.000 0.725 209 A CB -0.538 18.422 19.000 -0.066 0.000 0.784 209 A HN 0.653 nan 8.150 nan 0.000 0.472 210 G N -2.569 106.196 108.800 -0.058 0.000 2.144 210 G HA2 0.149 4.113 3.960 0.006 0.000 0.218 210 G HA3 0.149 4.113 3.960 0.006 0.000 0.218 210 G C 0.351 175.230 174.900 -0.035 0.000 0.988 210 G CA 0.236 45.310 45.100 -0.043 0.000 0.659 210 G HN 1.529 nan 8.290 nan 0.000 0.522 211 A N 0.027 122.820 122.820 -0.045 0.000 2.351 211 A HA 0.644 4.968 4.320 0.006 0.000 0.257 211 A C 0.620 178.196 177.584 -0.013 0.000 1.087 211 A CA 0.039 52.069 52.037 -0.012 0.000 0.798 211 A CB 0.537 19.542 19.000 0.008 0.000 1.033 211 A HN 0.162 nan 8.150 nan 0.000 0.488 212 K N 1.276 121.691 120.400 0.024 0.000 2.205 212 K HA 0.468 4.792 4.320 0.006 0.000 0.279 212 K C -0.563 176.079 176.600 0.071 0.000 1.027 212 K CA 0.301 56.605 56.287 0.029 0.000 0.932 212 K CB 1.152 33.674 32.500 0.036 0.000 1.032 212 K HN 0.745 nan 8.250 nan 0.000 0.466 213 M N 4.033 123.676 119.600 0.072 0.000 2.465 213 M HA 0.521 5.005 4.480 0.006 0.000 0.316 213 M C -0.271 176.236 176.300 0.345 0.000 1.121 213 M CA -0.704 54.709 55.300 0.188 0.000 0.934 213 M CB 1.593 34.164 32.600 -0.050 0.000 1.692 213 M HN 0.312 nan 8.290 nan 0.000 0.444 214 I N 3.170 123.978 120.570 0.397 0.000 2.608 214 I HA 0.601 4.775 4.170 0.006 0.000 0.295 214 I C -1.153 174.997 176.117 0.056 0.000 1.049 214 I CA -0.810 60.620 61.300 0.216 0.000 1.063 214 I CB 2.782 40.829 38.000 0.078 0.000 1.248 214 I HN 0.684 nan 8.210 nan 0.000 0.424 215 I N 6.089 126.515 120.570 -0.239 0.000 2.534 215 I HA 0.495 4.669 4.170 0.006 0.000 0.288 215 I C -1.599 174.357 176.117 -0.269 0.000 1.077 215 I CA -0.578 60.434 61.300 -0.480 0.000 1.051 215 I CB 1.724 39.028 38.000 -1.159 0.000 1.234 215 I HN 0.229 nan 8.210 nan 0.000 0.425 216 V N 7.006 126.805 119.914 -0.192 0.000 2.350 216 V HA 0.571 4.695 4.120 0.006 0.000 0.285 216 V C -0.594 175.426 176.094 -0.125 0.000 1.014 216 V CA -0.428 61.792 62.300 -0.133 0.000 0.831 216 V CB 1.412 33.174 31.823 -0.102 0.000 1.000 216 V HN 0.793 nan 8.190 nan 0.000 0.433 217 N N 2.671 121.304 118.700 -0.111 0.000 2.484 217 N HA 0.634 5.378 4.740 0.006 0.000 0.269 217 N C 0.569 176.039 175.510 -0.066 0.000 1.237 217 N CA 0.075 53.072 53.050 -0.088 0.000 0.838 217 N CB 2.168 40.600 38.487 -0.092 0.000 1.593 217 N HN 0.465 nan 8.380 nan 0.000 0.485 218 A N 0.911 123.700 122.820 -0.051 0.000 2.015 218 A HA 0.007 4.331 4.320 0.006 0.000 0.219 218 A C 0.348 177.914 177.584 -0.030 0.000 1.163 218 A CA 1.346 53.359 52.037 -0.039 0.000 0.646 218 A CB -0.576 18.404 19.000 -0.034 0.000 0.806 218 A HN 0.724 nan 8.150 nan 0.000 0.448 219 E N -0.444 119.740 120.200 -0.027 0.000 2.392 219 E HA 0.561 4.915 4.350 0.006 0.000 0.269 219 E C -3.149 173.438 176.600 -0.022 0.000 0.924 219 E CA -2.690 53.701 56.400 -0.016 0.000 0.784 219 E CB 1.727 31.427 29.700 -0.000 0.000 1.292 219 E HN 0.015 nan 8.360 nan 0.000 0.447 220 P HA 0.057 nan 4.420 nan 0.000 0.274 220 P C -0.381 176.920 177.300 0.002 0.000 1.231 220 P CA -0.061 63.030 63.100 -0.014 0.000 0.790 220 P CB 1.153 32.853 31.700 -0.001 0.000 0.951 221 T N -2.068 112.488 114.554 0.003 0.000 2.926 221 T HA 0.335 4.689 4.350 0.006 0.000 0.289 221 T C 1.198 175.937 174.700 0.065 0.000 1.054 221 T CA -0.903 61.218 62.100 0.036 0.000 1.015 221 T CB 1.181 70.068 68.868 0.033 0.000 1.167 221 T HN 0.352 nan 8.240 nan 0.000 0.526 222 M N 0.727 120.380 119.600 0.089 0.000 2.296 222 M HA 0.096 4.580 4.480 0.006 0.000 0.265 222 M C 1.883 178.269 176.300 0.144 0.000 1.064 222 M CA 1.686 57.049 55.300 0.105 0.000 1.109 222 M CB -0.542 32.123 32.600 0.107 0.000 1.396 222 M HN 0.856 nan 8.290 nan 0.000 0.430 223 A N -0.647 122.278 122.820 0.176 0.000 2.251 223 A HA -0.018 4.306 4.320 0.006 0.000 0.209 223 A C 1.234 178.994 177.584 0.292 0.000 1.187 223 A CA 0.558 52.731 52.037 0.226 0.000 0.823 223 A CB -0.438 18.694 19.000 0.220 0.000 0.846 223 A HN 0.437 nan 8.150 nan 0.000 0.486 224 D N 1.132 121.657 120.400 0.208 0.000 2.192 224 D HA -0.180 4.464 4.640 0.006 0.000 0.189 224 D C -0.618 175.824 176.300 0.236 0.000 1.007 224 D CA 1.974 56.082 54.000 0.179 0.000 0.859 224 D CB -1.517 39.314 40.800 0.052 0.000 0.936 224 D HN 0.311 nan 8.370 nan 0.000 0.447 225 P HA -0.102 nan 4.420 nan 0.000 0.218 225 P C 1.693 179.052 177.300 0.098 0.000 1.146 225 P CA 0.927 64.094 63.100 0.113 0.000 0.813 225 P CB -0.275 31.478 31.700 0.089 0.000 0.778 226 I N -7.051 113.567 120.570 0.081 0.000 3.578 226 I HA 0.124 4.298 4.170 0.006 0.000 0.295 226 I C 0.461 176.482 176.117 -0.160 0.000 1.280 226 I CA 0.150 61.409 61.300 -0.069 0.000 1.347 226 I CB -0.475 37.388 38.000 -0.228 0.000 1.051 226 I HN -0.306 nan 8.210 nan 0.000 0.460 227 F N 2.164 122.081 119.950 -0.055 0.000 2.380 227 F HA 0.224 4.755 4.527 0.006 0.000 0.325 227 F C 1.487 177.277 175.800 -0.017 0.000 1.136 227 F CA -0.181 57.798 58.000 -0.036 0.000 1.171 227 F CB 0.578 39.565 39.000 -0.022 0.000 1.230 227 F HN -0.065 nan 8.300 nan 0.000 0.554 228 D N 0.408 120.912 120.400 0.174 0.000 2.162 228 D HA 0.018 4.662 4.640 0.006 0.000 0.205 228 D C -0.054 176.306 176.300 0.101 0.000 0.964 228 D CA 1.328 55.388 54.000 0.099 0.000 0.847 228 D CB 0.362 41.202 40.800 0.067 0.000 0.988 228 D HN 0.018 nan 8.370 nan 0.000 0.480 229 V N 1.437 121.426 119.914 0.125 0.000 2.531 229 V HA 0.277 4.401 4.120 0.006 0.000 0.301 229 V C -0.538 175.577 176.094 0.035 0.000 1.034 229 V CA -0.767 61.573 62.300 0.067 0.000 0.865 229 V CB 2.063 33.913 31.823 0.045 0.000 0.995 229 V HN -0.141 nan 8.190 nan 0.000 0.424 230 K N 5.078 125.480 120.400 0.002 0.000 2.323 230 K HA 0.753 5.076 4.320 0.006 0.000 0.259 230 K C -1.086 175.482 176.600 -0.053 0.000 0.947 230 K CA -0.157 56.097 56.287 -0.054 0.000 0.819 230 K CB 1.928 34.407 32.500 -0.034 0.000 1.109 230 K HN 0.561 nan 8.250 nan 0.000 0.429 231 I N 3.918 124.440 120.570 -0.079 0.000 2.466 231 I HA 0.365 4.538 4.170 0.006 0.000 0.289 231 I C -0.768 175.308 176.117 -0.067 0.000 1.026 231 I CA -0.883 60.381 61.300 -0.061 0.000 1.078 231 I CB 1.497 39.463 38.000 -0.057 0.000 1.249 231 I HN 0.349 nan 8.210 nan 0.000 0.429 232 I N 5.151 125.691 120.570 -0.049 0.000 2.312 232 I HA 0.712 4.885 4.170 0.006 0.000 0.290 232 I C 0.566 176.659 176.117 -0.041 0.000 1.008 232 I CA 0.187 61.460 61.300 -0.046 0.000 1.226 232 I CB 0.681 38.661 38.000 -0.033 0.000 1.371 232 I HN 0.834 nan 8.210 nan 0.000 0.468 233 G N 6.653 115.426 108.800 -0.045 0.000 2.315 233 G HA2 0.157 4.120 3.960 0.006 0.000 0.294 233 G HA3 0.157 4.120 3.960 0.006 0.000 0.294 233 G C -1.336 173.535 174.900 -0.048 0.000 1.300 233 G CA -0.937 44.138 45.100 -0.041 0.000 0.843 233 G HN 0.360 nan 8.290 nan 0.000 0.527 234 K N 0.509 120.881 120.400 -0.046 0.000 2.276 234 K HA 0.493 4.817 4.320 0.006 0.000 0.283 234 K C 1.363 177.926 176.600 -0.060 0.000 1.044 234 K CA 0.207 56.462 56.287 -0.053 0.000 0.944 234 K CB 1.869 34.341 32.500 -0.047 0.000 1.012 234 K HN 0.627 nan 8.250 nan 0.000 0.472 235 A N 3.428 126.202 122.820 -0.077 0.000 1.940 235 A HA -0.147 4.177 4.320 0.006 0.000 0.219 235 A C 2.088 179.623 177.584 -0.081 0.000 1.176 235 A CA 2.112 54.094 52.037 -0.092 0.000 0.631 235 A CB -0.888 18.035 19.000 -0.129 0.000 0.814 235 A HN 0.941 nan 8.150 nan 0.000 0.446 236 G N -0.942 107.815 108.800 -0.071 0.000 2.509 236 G HA2 -0.094 3.870 3.960 0.006 0.000 0.218 236 G HA3 -0.094 3.870 3.960 0.006 0.000 0.218 236 G C 1.344 176.226 174.900 -0.030 0.000 1.124 236 G CA 0.992 46.065 45.100 -0.045 0.000 0.776 236 G HN 0.702 nan 8.290 nan 0.000 0.547 237 E N -0.595 119.584 120.200 -0.035 0.000 2.290 237 E HA 0.094 4.447 4.350 0.006 0.000 0.197 237 E C 2.503 179.085 176.600 -0.029 0.000 0.948 237 E CA -0.001 56.382 56.400 -0.028 0.000 0.895 237 E CB 0.308 29.992 29.700 -0.028 0.000 0.865 237 E HN 0.264 nan 8.360 nan 0.000 0.486 238 V N 1.850 121.742 119.914 -0.037 0.000 2.302 238 V HA -0.185 3.939 4.120 0.006 0.000 0.243 238 V C 2.346 178.419 176.094 -0.035 0.000 1.036 238 V CA 1.224 63.502 62.300 -0.037 0.000 1.020 238 V CB -0.425 31.371 31.823 -0.045 0.000 0.657 238 V HN 0.233 nan 8.190 nan 0.000 0.453 239 L N 0.788 121.986 121.223 -0.042 0.000 2.013 239 L HA -0.132 4.212 4.340 0.006 0.000 0.212 239 L C 0.265 177.122 176.870 -0.021 0.000 1.073 239 L CA 2.010 56.828 54.840 -0.037 0.000 0.753 239 L CB -2.017 40.013 42.059 -0.049 0.000 0.890 239 L HN 0.377 nan 8.230 nan 0.000 0.432 240 P HA -0.179 nan 4.420 nan 0.000 0.220 240 P C 1.130 178.424 177.300 -0.010 0.000 1.148 240 P CA 1.475 64.572 63.100 -0.005 0.000 0.803 240 P CB -0.044 31.655 31.700 -0.002 0.000 0.782 241 K N -0.635 119.757 120.400 -0.014 0.000 2.228 241 K HA 0.049 4.373 4.320 0.006 0.000 0.202 241 K C 2.253 178.845 176.600 -0.013 0.000 1.051 241 K CA 0.734 57.013 56.287 -0.014 0.000 0.960 241 K CB -0.275 32.215 32.500 -0.016 0.000 0.743 241 K HN 0.193 nan 8.250 nan 0.000 0.458 242 I N 0.414 120.975 120.570 -0.015 0.000 2.353 242 I HA -0.217 3.957 4.170 0.006 0.000 0.248 242 I C 2.111 178.222 176.117 -0.010 0.000 1.119 242 I CA 0.767 62.059 61.300 -0.014 0.000 1.417 242 I CB -0.064 37.925 38.000 -0.019 0.000 1.078 242 I HN -0.100 nan 8.210 nan 0.000 0.421 243 V N 1.246 121.155 119.914 -0.009 0.000 2.295 243 V HA -0.289 3.835 4.120 0.006 0.000 0.246 243 V C 3.036 179.127 176.094 -0.005 0.000 1.049 243 V CA 2.504 64.801 62.300 -0.005 0.000 1.024 243 V CB -1.217 30.606 31.823 -0.000 0.000 0.648 243 V HN 0.592 nan 8.190 nan 0.000 0.447 244 E N 0.198 120.394 120.200 -0.007 0.000 2.058 244 E HA -0.353 4.001 4.350 0.006 0.000 0.194 244 E C 2.010 178.605 176.600 -0.007 0.000 0.997 244 E CA 1.763 58.158 56.400 -0.007 0.000 0.801 244 E CB -0.716 28.978 29.700 -0.009 0.000 0.746 244 E HN 0.716 nan 8.360 nan 0.000 0.450 245 E N -0.040 120.156 120.200 -0.007 0.000 2.204 245 E HA -0.078 4.276 4.350 0.006 0.000 0.195 245 E C 1.917 178.515 176.600 -0.005 0.000 0.990 245 E CA 1.131 57.527 56.400 -0.006 0.000 0.821 245 E CB -0.203 29.493 29.700 -0.006 0.000 0.750 245 E HN 0.365 nan 8.360 nan 0.000 0.477 246 V N 0.486 120.398 119.914 -0.005 0.000 2.488 246 V HA -0.146 3.977 4.120 0.006 0.000 0.246 246 V C 2.073 178.166 176.094 -0.003 0.000 1.046 246 V CA 1.791 64.089 62.300 -0.003 0.000 1.053 246 V CB -0.304 31.517 31.823 -0.004 0.000 0.679 246 V HN 0.221 nan 8.190 nan 0.000 0.458 247 K N -0.142 120.256 120.400 -0.004 0.000 2.155 247 K HA -0.121 4.203 4.320 0.006 0.000 0.203 247 K C 2.371 178.969 176.600 -0.004 0.000 1.052 247 K CA 0.997 57.282 56.287 -0.004 0.000 0.948 247 K CB -0.154 32.343 32.500 -0.005 0.000 0.728 247 K HN 0.262 nan 8.250 nan 0.000 0.448 248 R N 1.110 121.607 120.500 -0.004 0.000 2.115 248 R HA -0.026 4.318 4.340 0.006 0.000 0.226 248 R C 2.035 178.334 176.300 -0.003 0.000 1.100 248 R CA 0.806 56.904 56.100 -0.004 0.000 0.980 248 R CB -0.043 30.254 30.300 -0.005 0.000 0.875 248 R HN 0.149 nan 8.270 nan 0.000 0.445 249 L N -0.101 121.120 121.223 -0.003 0.000 2.156 249 L HA -0.076 4.268 4.340 0.006 0.000 0.208 249 L C 2.413 179.282 176.870 -0.001 0.000 1.095 249 L CA 1.144 55.983 54.840 -0.002 0.000 0.770 249 L CB -0.190 41.868 42.059 -0.001 0.000 0.914 249 L HN 0.158 nan 8.230 nan 0.000 0.439 250 R N -1.393 119.106 120.500 -0.002 0.000 2.210 250 R HA -0.024 4.319 4.340 0.006 0.000 0.203 250 R C 2.442 178.741 176.300 -0.002 0.000 1.010 250 R CA 0.856 56.956 56.100 -0.001 0.000 1.008 250 R CB 0.065 30.364 30.300 -0.001 0.000 0.923 250 R HN 0.194 nan 8.270 nan 0.000 0.469 251 S N 0.561 116.260 115.700 -0.002 0.000 2.339 251 S HA -0.002 4.472 4.470 0.006 0.000 0.213 251 S C 0.986 175.585 174.600 -0.002 0.000 1.033 251 S CA 0.951 59.149 58.200 -0.003 0.000 0.950 251 S CB 0.025 63.223 63.200 -0.004 0.000 0.893 251 S HN 0.376 nan 8.310 nan 0.000 0.492 252 E N 0.000 120.198 120.200 -0.003 0.000 2.725 252 E HA 0.000 4.354 4.350 0.006 0.000 0.291 252 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 252 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440