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 2h5x_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIASVRGEVL EVALDHVVIE AAGVGYRVNA TPATLATLRQ GTEARLITAM DATA SEQUENCE IVREDSMTLY GFPDGETRDL FLTLLSVSGV GPRLAMAALA VHDAPALRQV DATA SEQUENCE LADGNVAALT RVPGIGKRGA ERMVLELRDK VGXXXXXXXX XXXXXAVRSP DATA SEQUENCE VVEALVGLGF AAKQAEEATD TVLAANHDAT TSSALRSALS LLGKA 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 I N 2.552 123.129 120.570 0.013 0.000 2.421 2 I HA 0.160 4.331 4.170 0.001 0.000 0.291 2 I C 1.106 177.220 176.117 -0.005 0.000 1.089 2 I CA 0.150 61.435 61.300 -0.025 0.000 1.354 2 I CB 1.394 39.350 38.000 -0.074 0.000 1.413 2 I HN 0.474 nan 8.210 nan 0.000 0.513 3 A N 5.001 127.817 122.820 -0.006 0.000 2.195 3 A HA 0.198 4.518 4.320 0.001 0.000 0.210 3 A C 0.718 178.306 177.584 0.007 0.000 1.165 3 A CA 0.636 52.684 52.037 0.019 0.000 0.806 3 A CB 0.068 19.081 19.000 0.021 0.000 0.847 3 A HN 0.717 nan 8.150 nan 0.000 0.482 4 S N -2.270 113.409 115.700 -0.036 0.000 2.597 4 S HA 0.541 5.011 4.470 0.001 0.000 0.274 4 S C -1.495 173.039 174.600 -0.110 0.000 1.132 4 S CA -0.498 57.673 58.200 -0.048 0.000 0.835 4 S CB 1.151 64.339 63.200 -0.020 0.000 1.092 4 S HN 0.515 nan 8.310 nan 0.000 0.457 5 V N 1.796 121.644 119.914 -0.109 0.000 2.577 5 V HA 0.695 4.816 4.120 0.001 0.000 0.303 5 V C -0.338 175.715 176.094 -0.068 0.000 1.042 5 V CA -0.542 61.671 62.300 -0.144 0.000 0.872 5 V CB 1.766 33.469 31.823 -0.199 0.000 0.998 5 V HN 0.959 nan 8.190 nan 0.000 0.423 6 R N 2.686 123.158 120.500 -0.047 0.000 2.451 6 R HA 0.760 5.101 4.340 0.001 0.000 0.307 6 R C -0.124 176.178 176.300 0.004 0.000 0.965 6 R CA 0.117 56.207 56.100 -0.017 0.000 0.865 6 R CB 1.862 32.154 30.300 -0.013 0.000 1.174 6 R HN 1.001 nan 8.270 nan 0.000 0.455 7 G N 2.061 110.868 108.800 0.012 0.000 2.435 7 G HA2 0.034 3.995 3.960 0.001 0.000 0.296 7 G HA3 0.034 3.995 3.960 0.001 0.000 0.296 7 G C -1.625 173.287 174.900 0.019 0.000 1.240 7 G CA -0.691 44.423 45.100 0.025 0.000 0.872 7 G HN 0.492 nan 8.290 nan 0.000 0.480 8 E N -0.027 120.187 120.200 0.022 0.000 2.289 8 E HA 0.436 4.786 4.350 0.001 0.000 0.278 8 E C -0.295 176.314 176.600 0.014 0.000 1.032 8 E CA -0.453 55.955 56.400 0.014 0.000 0.854 8 E CB 1.316 31.023 29.700 0.012 0.000 1.046 8 E HN 0.189 nan 8.360 nan 0.000 0.409 9 V N 7.389 127.306 119.914 0.005 0.000 2.403 9 V HA -0.036 4.084 4.120 0.001 0.000 0.265 9 V C 1.280 177.374 176.094 -0.001 0.000 1.034 9 V CA 0.379 62.679 62.300 0.000 0.000 1.036 9 V CB 0.408 32.225 31.823 -0.010 0.000 1.032 9 V HN 0.815 nan 8.190 nan 0.000 0.478 10 L N 3.335 124.561 121.223 0.004 0.000 2.270 10 L HA 0.269 4.610 4.340 0.001 0.000 0.210 10 L C 1.011 177.877 176.870 -0.006 0.000 1.104 10 L CA 0.845 55.685 54.840 0.001 0.000 0.804 10 L CB 0.204 42.266 42.059 0.005 0.000 0.937 10 L HN 0.742 nan 8.230 nan 0.000 0.450 11 E N -0.308 119.885 120.200 -0.010 0.000 2.381 11 E HA 0.308 4.658 4.350 0.001 0.000 0.286 11 E C -1.703 174.858 176.600 -0.065 0.000 0.960 11 E CA -0.435 55.947 56.400 -0.029 0.000 0.793 11 E CB 2.331 32.024 29.700 -0.013 0.000 1.225 11 E HN -0.239 nan 8.360 nan 0.000 0.420 12 V N 3.249 123.111 119.914 -0.088 0.000 2.326 12 V HA 0.654 4.774 4.120 0.001 0.000 0.281 12 V C 0.449 176.438 176.094 -0.174 0.000 1.015 12 V CA -0.155 62.070 62.300 -0.125 0.000 0.823 12 V CB 0.374 32.147 31.823 -0.083 0.000 1.009 12 V HN 0.776 nan 8.190 nan 0.000 0.436 13 A N 3.860 126.489 122.820 -0.319 0.000 2.517 13 A HA 0.750 5.071 4.320 0.001 0.000 0.280 13 A C 0.813 178.256 177.584 -0.235 0.000 1.353 13 A CA -0.396 51.442 52.037 -0.331 0.000 0.907 13 A CB 0.326 18.957 19.000 -0.615 0.000 1.495 13 A HN 0.601 nan 8.150 nan 0.000 0.506 14 L N -0.136 120.987 121.223 -0.167 0.000 2.341 14 L HA 0.081 4.421 4.340 0.001 0.000 0.214 14 L C 0.856 177.686 176.870 -0.067 0.000 1.115 14 L CA 2.125 56.912 54.840 -0.088 0.000 0.820 14 L CB -0.267 41.766 42.059 -0.044 0.000 0.944 14 L HN 0.844 nan 8.230 nan 0.000 0.452 15 D N -2.665 117.694 120.400 -0.070 0.000 2.562 15 D HA 0.105 4.745 4.640 0.001 0.000 0.246 15 D C 0.006 176.344 176.300 0.064 0.000 1.347 15 D CA -0.117 53.891 54.000 0.014 0.000 0.800 15 D CB -0.124 40.722 40.800 0.077 0.000 1.111 15 D HN 0.487 nan 8.370 nan 0.000 0.508 16 H N -2.697 116.335 119.070 -0.063 0.000 2.935 16 H HA 0.642 5.198 4.556 0.001 0.000 0.297 16 H C -1.940 173.343 175.328 -0.075 0.000 1.423 16 H CA -0.987 55.008 56.048 -0.088 0.000 1.161 16 H CB 0.802 30.508 29.762 -0.093 0.000 1.841 16 H HN -0.152 nan 8.280 nan 0.000 0.506 17 V N 0.632 120.559 119.914 0.021 0.000 3.102 17 V HA 0.665 4.785 4.120 0.001 0.000 0.312 17 V C -0.651 175.507 176.094 0.106 0.000 1.135 17 V CA -0.989 61.302 62.300 -0.015 0.000 1.022 17 V CB 2.152 33.950 31.823 -0.043 0.000 1.056 17 V HN 0.705 nan 8.190 nan 0.000 0.436 18 V N 3.285 123.237 119.914 0.063 0.000 2.407 18 V HA 0.542 4.662 4.120 0.001 0.000 0.291 18 V C -0.575 175.548 176.094 0.048 0.000 1.018 18 V CA -0.224 62.120 62.300 0.073 0.000 0.842 18 V CB 1.501 33.363 31.823 0.066 0.000 0.996 18 V HN 0.650 nan 8.190 nan 0.000 0.426 19 I N 3.785 124.400 120.570 0.074 0.000 2.406 19 I HA 0.456 4.626 4.170 0.001 0.000 0.290 19 I C 0.021 176.210 176.117 0.120 0.000 0.999 19 I CA -0.457 60.886 61.300 0.073 0.000 1.124 19 I CB 2.090 40.124 38.000 0.057 0.000 1.289 19 I HN 0.616 nan 8.210 nan 0.000 0.441 20 E N 5.615 125.862 120.200 0.080 0.000 2.146 20 E HA 0.645 4.995 4.350 0.001 0.000 0.282 20 E C -1.125 175.536 176.600 0.101 0.000 0.989 20 E CA -0.591 55.857 56.400 0.081 0.000 0.799 20 E CB 1.358 31.077 29.700 0.032 0.000 1.088 20 E HN 0.723 nan 8.360 nan 0.000 0.397 21 A N 3.525 126.443 122.820 0.163 0.000 2.357 21 A HA 0.614 4.935 4.320 0.001 0.000 0.295 21 A C 0.118 177.785 177.584 0.139 0.000 1.121 21 A CA 0.092 52.216 52.037 0.145 0.000 0.742 21 A CB 1.090 20.186 19.000 0.161 0.000 1.181 21 A HN 1.095 nan 8.150 nan 0.000 0.454 22 A N 1.705 124.571 122.820 0.076 0.000 2.846 22 A HA 0.275 4.595 4.320 0.001 0.000 0.287 22 A C 1.990 179.595 177.584 0.035 0.000 1.469 22 A CA 1.654 53.724 52.037 0.055 0.000 0.757 22 A CB -1.722 17.319 19.000 0.068 0.000 1.033 22 A HN 3.101 nan 8.150 nan 0.000 0.516 23 G N -3.482 105.332 108.800 0.023 0.000 2.189 23 G HA2 -0.041 3.920 3.960 0.001 0.000 0.267 23 G HA3 -0.041 3.920 3.960 0.001 0.000 0.267 23 G C 0.386 175.264 174.900 -0.036 0.000 0.975 23 G CA 0.737 45.834 45.100 -0.004 0.000 0.644 23 G HN 1.929 nan 8.290 nan 0.000 0.537 24 V N 0.901 120.791 119.914 -0.040 0.000 2.347 24 V HA 0.697 4.817 4.120 0.001 0.000 0.280 24 V C 0.898 176.855 176.094 -0.229 0.000 1.021 24 V CA -0.115 62.071 62.300 -0.191 0.000 0.847 24 V CB 1.536 33.195 31.823 -0.273 0.000 0.990 24 V HN 0.696 nan 8.190 nan 0.000 0.444 25 G N 4.152 112.805 108.800 -0.246 0.000 2.329 25 G HA2 0.515 4.475 3.960 0.001 0.000 0.309 25 G HA3 0.515 4.475 3.960 0.001 0.000 0.309 25 G C -1.024 173.734 174.900 -0.235 0.000 1.110 25 G CA -0.175 44.843 45.100 -0.136 0.000 0.923 25 G HN 0.535 nan 8.290 nan 0.000 0.430 26 Y N 1.223 121.509 120.300 -0.024 0.000 2.320 26 Y HA 0.378 4.928 4.550 0.000 0.000 0.334 26 Y C 0.989 176.863 175.900 -0.044 0.000 1.055 26 Y CA -0.832 57.245 58.100 -0.037 0.000 1.143 26 Y CB 1.393 39.831 38.460 -0.036 0.000 1.193 26 Y HN 0.443 nan 8.280 nan 0.000 0.477 27 R N 3.100 123.632 120.500 0.054 0.000 2.216 27 R HA 0.458 4.798 4.340 0.001 0.000 0.332 27 R C -1.706 174.571 176.300 -0.038 0.000 1.056 27 R CA -0.236 55.857 56.100 -0.012 0.000 0.901 27 R CB 0.206 30.422 30.300 -0.138 0.000 1.039 27 R HN 0.576 nan 8.270 nan 0.000 0.456 28 V N 5.776 125.680 119.914 -0.018 0.000 2.357 28 V HA 0.201 4.321 4.120 0.001 0.000 0.284 28 V C -0.007 176.013 176.094 -0.124 0.000 1.018 28 V CA -1.011 61.226 62.300 -0.105 0.000 0.841 28 V CB 1.374 33.140 31.823 -0.095 0.000 0.991 28 V HN 0.771 nan 8.190 nan 0.000 0.437 29 N N 3.331 121.879 118.700 -0.254 0.000 2.530 29 N HA 0.697 5.437 4.740 0.001 0.000 0.273 29 N C -0.121 175.249 175.510 -0.234 0.000 1.173 29 N CA 0.142 53.074 53.050 -0.197 0.000 0.967 29 N CB 2.045 40.337 38.487 -0.324 0.000 1.109 29 N HN 0.899 nan 8.380 nan 0.000 0.453 30 A N 0.318 123.045 122.820 -0.155 0.000 2.610 30 A HA 0.529 4.849 4.320 0.001 0.000 0.291 30 A C -0.099 177.422 177.584 -0.104 0.000 1.086 30 A CA -0.804 51.094 52.037 -0.232 0.000 0.677 30 A CB 0.672 19.526 19.000 -0.244 0.000 1.278 30 A HN 0.565 nan 8.150 nan 0.000 0.414 31 T N -1.177 113.328 114.554 -0.082 0.000 2.828 31 T HA 0.498 4.848 4.350 0.001 0.000 0.290 31 T C -1.962 172.728 174.700 -0.017 0.000 1.019 31 T CA -1.077 61.019 62.100 -0.007 0.000 1.031 31 T CB 0.808 69.704 68.868 0.047 0.000 1.001 31 T HN 0.202 nan 8.240 nan 0.000 0.531 32 P HA -0.001 nan 4.420 nan 0.000 0.218 32 P C 1.618 178.915 177.300 -0.006 0.000 1.149 32 P CA 1.380 64.473 63.100 -0.012 0.000 0.817 32 P CB -0.266 31.431 31.700 -0.005 0.000 0.785 33 A N -0.927 121.899 122.820 0.010 0.000 1.877 33 A HA -0.182 4.138 4.320 0.001 0.000 0.216 33 A C 2.246 179.837 177.584 0.011 0.000 1.186 33 A CA 2.432 54.480 52.037 0.018 0.000 0.620 33 A CB -1.837 17.187 19.000 0.039 0.000 0.822 33 A HN 0.140 nan 8.150 nan 0.000 0.443 34 T N 0.422 114.980 114.554 0.008 0.000 2.777 34 T HA -0.045 4.306 4.350 0.001 0.000 0.266 34 T C 1.771 176.452 174.700 -0.031 0.000 1.040 34 T CA 1.306 63.401 62.100 -0.008 0.000 1.141 34 T CB -0.372 68.472 68.868 -0.040 0.000 0.868 34 T HN 0.340 nan 8.240 nan 0.000 0.444 35 L N 0.721 121.917 121.223 -0.044 0.000 2.187 35 L HA -0.128 4.213 4.340 0.001 0.000 0.213 35 L C 2.923 179.769 176.870 -0.040 0.000 1.100 35 L CA 0.896 55.703 54.840 -0.055 0.000 0.765 35 L CB -0.630 41.390 42.059 -0.066 0.000 0.904 35 L HN 0.264 nan 8.230 nan 0.000 0.437 36 A N -0.576 122.228 122.820 -0.025 0.000 1.858 36 A HA -0.262 4.058 4.320 0.001 0.000 0.216 36 A C 2.343 179.918 177.584 -0.016 0.000 1.190 36 A CA 2.269 54.295 52.037 -0.019 0.000 0.617 36 A CB -1.043 17.952 19.000 -0.009 0.000 0.827 36 A HN 0.351 nan 8.150 nan 0.000 0.443 37 T N -0.851 113.697 114.554 -0.011 0.000 3.118 37 T HA 0.092 4.442 4.350 0.001 0.000 0.269 37 T C 0.037 174.729 174.700 -0.013 0.000 1.166 37 T CA 0.316 62.410 62.100 -0.008 0.000 1.073 37 T CB -0.892 67.975 68.868 -0.002 0.000 0.884 37 T HN 0.027 nan 8.240 nan 0.000 0.550 38 L N 1.533 122.743 121.223 -0.022 0.000 2.331 38 L HA 0.711 5.051 4.340 0.001 0.000 0.275 38 L C -0.089 176.767 176.870 -0.025 0.000 1.022 38 L CA -0.619 54.206 54.840 -0.025 0.000 0.812 38 L CB 1.730 43.768 42.059 -0.035 0.000 1.257 38 L HN 0.014 nan 8.230 nan 0.000 0.435 39 R N 0.659 121.147 120.500 -0.020 0.000 2.628 39 R HA 0.443 4.784 4.340 0.001 0.000 0.288 39 R C -0.613 175.677 176.300 -0.018 0.000 0.980 39 R CA -0.728 55.360 56.100 -0.019 0.000 0.891 39 R CB 1.525 31.817 30.300 -0.013 0.000 1.188 39 R HN 0.617 nan 8.270 nan 0.000 0.450 40 Q N 0.791 120.579 119.800 -0.020 0.000 2.474 40 Q HA 0.271 4.611 4.340 0.001 0.000 0.256 40 Q C 0.502 176.496 176.000 -0.011 0.000 1.048 40 Q CA 1.354 57.147 55.803 -0.017 0.000 0.922 40 Q CB 0.447 29.174 28.738 -0.019 0.000 1.288 40 Q HN 0.829 nan 8.270 nan 0.000 0.484 41 G N 1.936 110.731 108.800 -0.008 0.000 2.225 41 G HA2 -0.246 3.715 3.960 0.001 0.000 0.267 41 G HA3 -0.246 3.715 3.960 0.001 0.000 0.267 41 G C -0.226 174.671 174.900 -0.004 0.000 1.024 41 G CA 0.570 45.667 45.100 -0.005 0.000 0.784 41 G HN 0.635 nan 8.290 nan 0.000 0.507 42 T N -0.784 113.768 114.554 -0.004 0.000 2.916 42 T HA 0.573 4.923 4.350 0.001 0.000 0.292 42 T C -0.462 174.237 174.700 -0.001 0.000 1.055 42 T CA -0.634 61.464 62.100 -0.003 0.000 1.009 42 T CB 2.249 71.114 68.868 -0.005 0.000 1.118 42 T HN 0.198 nan 8.240 nan 0.000 0.497 43 E N 0.780 120.980 120.200 0.000 0.000 2.259 43 E HA 0.639 4.989 4.350 0.001 0.000 0.281 43 E C -0.801 175.799 176.600 -0.000 0.000 1.027 43 E CA -0.135 56.266 56.400 0.002 0.000 0.838 43 E CB 0.801 30.503 29.700 0.003 0.000 1.066 43 E HN 0.814 nan 8.360 nan 0.000 0.401 44 A N 4.090 126.910 122.820 -0.001 0.000 2.594 44 A HA 0.787 5.107 4.320 0.001 0.000 0.291 44 A C -1.233 176.347 177.584 -0.006 0.000 1.105 44 A CA -0.754 51.280 52.037 -0.004 0.000 0.694 44 A CB 1.648 20.643 19.000 -0.008 0.000 1.291 44 A HN 0.541 nan 8.150 nan 0.000 0.410 45 R N 0.937 121.432 120.500 -0.008 0.000 2.574 45 R HA 0.691 5.031 4.340 0.001 0.000 0.288 45 R C -2.071 174.222 176.300 -0.012 0.000 1.004 45 R CA -0.496 55.597 56.100 -0.012 0.000 0.895 45 R CB 1.271 31.567 30.300 -0.007 0.000 1.191 45 R HN 0.699 nan 8.270 nan 0.000 0.444 46 L N 5.255 126.465 121.223 -0.023 0.000 2.362 46 L HA 0.491 4.831 4.340 0.001 0.000 0.275 46 L C -0.301 176.571 176.870 0.003 0.000 0.998 46 L CA -1.296 53.532 54.840 -0.020 0.000 0.820 46 L CB 1.992 44.013 42.059 -0.064 0.000 1.270 46 L HN 0.534 nan 8.230 nan 0.000 0.415 47 I N 2.387 122.991 120.570 0.057 0.000 2.452 47 I HA 0.155 4.325 4.170 0.001 0.000 0.287 47 I C 0.804 177.015 176.117 0.157 0.000 1.079 47 I CA 0.212 61.571 61.300 0.100 0.000 1.387 47 I CB 0.705 38.782 38.000 0.128 0.000 1.404 47 I HN 0.609 nan 8.210 nan 0.000 0.522 48 T N 2.576 117.199 114.554 0.115 0.000 2.940 48 T HA 0.877 5.227 4.350 0.001 0.000 0.288 48 T C -0.379 174.448 174.700 0.212 0.000 1.045 48 T CA -0.955 61.227 62.100 0.137 0.000 1.018 48 T CB 2.327 71.209 68.868 0.025 0.000 1.151 48 T HN 0.683 nan 8.240 nan 0.000 0.529 49 A N 2.106 125.099 122.820 0.288 0.000 2.410 49 A HA 0.631 4.951 4.320 0.001 0.000 0.289 49 A C -0.359 177.436 177.584 0.351 0.000 1.200 49 A CA -0.757 51.492 52.037 0.353 0.000 0.751 49 A CB 0.588 19.937 19.000 0.581 0.000 1.161 49 A HN 0.989 nan 8.150 nan 0.000 0.459 50 M N 4.708 124.444 119.600 0.226 0.000 2.108 50 M HA 0.385 4.865 4.480 0.001 0.000 0.347 50 M C -1.225 175.200 176.300 0.208 0.000 1.326 50 M CA -0.341 55.074 55.300 0.191 0.000 1.126 50 M CB 0.004 32.667 32.600 0.105 0.000 1.606 50 M HN 0.471 nan 8.290 nan 0.000 0.462 51 I N 6.569 127.302 120.570 0.272 0.000 2.304 51 I HA 0.274 4.445 4.170 0.001 0.000 0.291 51 I C -0.322 175.889 176.117 0.157 0.000 1.018 51 I CA -0.554 60.883 61.300 0.227 0.000 1.260 51 I CB 0.850 39.041 38.000 0.318 0.000 1.390 51 I HN 0.367 nan 8.210 nan 0.000 0.475 52 V N 7.978 127.955 119.914 0.106 0.000 2.439 52 V HA 0.516 4.636 4.120 0.001 0.000 0.282 52 V C 0.279 176.411 176.094 0.064 0.000 1.039 52 V CA -0.562 61.784 62.300 0.077 0.000 0.913 52 V CB 1.870 33.728 31.823 0.059 0.000 0.983 52 V HN 0.699 nan 8.190 nan 0.000 0.460 53 R N 1.592 122.126 120.500 0.057 0.000 2.836 53 R HA 0.354 4.695 4.340 0.001 0.000 0.269 53 R C 1.075 177.396 176.300 0.035 0.000 1.010 53 R CA -0.583 55.544 56.100 0.046 0.000 0.930 53 R CB 1.521 31.853 30.300 0.053 0.000 1.218 53 R HN 0.795 nan 8.270 nan 0.000 0.473 54 E N 0.590 120.806 120.200 0.027 0.000 2.065 54 E HA -0.251 4.100 4.350 0.001 0.000 0.201 54 E C -0.195 176.417 176.600 0.020 0.000 1.016 54 E CA 2.140 58.552 56.400 0.021 0.000 0.818 54 E CB 0.099 29.809 29.700 0.017 0.000 0.749 54 E HN 0.492 nan 8.360 nan 0.000 0.453 55 D N -0.085 120.328 120.400 0.021 0.000 2.525 55 D HA 0.117 4.757 4.640 0.001 0.000 0.229 55 D C -0.567 175.745 176.300 0.020 0.000 1.202 55 D CA 0.363 54.374 54.000 0.017 0.000 0.828 55 D CB 0.797 41.605 40.800 0.014 0.000 1.008 55 D HN 0.122 nan 8.370 nan 0.000 0.493 56 S N -0.715 115.002 115.700 0.028 0.000 2.567 56 S HA 0.612 5.082 4.470 0.001 0.000 0.270 56 S C -0.960 173.666 174.600 0.043 0.000 1.152 56 S CA -0.911 57.309 58.200 0.032 0.000 0.835 56 S CB 2.270 65.495 63.200 0.042 0.000 1.115 56 S HN -0.008 nan 8.310 nan 0.000 0.459 57 M N 2.094 121.717 119.600 0.038 0.000 2.150 57 M HA 0.372 4.852 4.480 0.001 0.000 0.255 57 M C -1.495 174.823 176.300 0.030 0.000 0.963 57 M CA -0.006 55.323 55.300 0.049 0.000 1.033 57 M CB 2.199 34.825 32.600 0.042 0.000 2.007 57 M HN 0.888 nan 8.290 nan 0.000 0.462 58 T N 3.738 118.321 114.554 0.048 0.000 2.863 58 T HA 0.672 5.022 4.350 0.001 0.000 0.285 58 T C -0.583 174.054 174.700 -0.105 0.000 1.009 58 T CA -0.611 61.449 62.100 -0.066 0.000 0.989 58 T CB 1.838 70.650 68.868 -0.095 0.000 1.004 58 T HN 0.468 nan 8.240 nan 0.000 0.455 59 L N 2.735 123.802 121.223 -0.260 0.000 2.325 59 L HA 0.564 4.904 4.340 0.001 0.000 0.278 59 L C -1.263 175.292 176.870 -0.525 0.000 1.023 59 L CA -0.945 53.771 54.840 -0.206 0.000 0.811 59 L CB 1.070 43.063 42.059 -0.109 0.000 1.249 59 L HN 0.677 nan 8.230 nan 0.000 0.431 60 Y N 0.838 121.074 120.300 -0.107 0.000 2.338 60 Y HA 0.579 5.130 4.550 0.001 0.000 0.333 60 Y C 0.568 176.159 175.900 -0.515 0.000 0.968 60 Y CA -0.701 57.184 58.100 -0.359 0.000 1.123 60 Y CB 2.136 40.301 38.460 -0.493 0.000 1.165 60 Y HN 0.538 nan 8.280 nan 0.000 0.452 61 G N 2.484 110.897 108.800 -0.645 0.000 2.432 61 G HA2 0.746 4.706 3.960 0.001 0.000 0.331 61 G HA3 0.746 4.706 3.960 0.001 0.000 0.331 61 G C -1.561 172.679 174.900 -1.100 0.000 1.170 61 G CA -0.501 44.234 45.100 -0.609 0.000 0.943 61 G HN 0.382 nan 8.290 nan 0.000 0.483 62 F N -0.186 119.734 119.950 -0.050 0.000 2.664 62 F HA 0.481 5.009 4.527 0.000 0.000 0.317 62 F C -1.914 173.876 175.800 -0.017 0.000 1.108 62 F CA -2.110 55.869 58.000 -0.035 0.000 0.957 62 F CB 1.840 40.821 39.000 -0.031 0.000 1.365 62 F HN 0.240 nan 8.300 nan 0.000 0.475 63 P HA -0.003 nan 4.420 nan 0.000 0.219 63 P C -1.034 176.320 177.300 0.091 0.000 1.150 63 P CA 1.432 64.591 63.100 0.098 0.000 0.814 63 P CB 0.049 31.798 31.700 0.082 0.000 0.787 64 D N -4.407 116.059 120.400 0.111 0.000 2.570 64 D HA 0.378 5.018 4.640 0.001 0.000 0.244 64 D C 1.251 177.589 176.300 0.064 0.000 1.178 64 D CA -0.960 53.083 54.000 0.071 0.000 0.881 64 D CB 0.044 40.871 40.800 0.045 0.000 1.453 64 D HN -0.160 nan 8.370 nan 0.000 0.447 65 G N -0.053 108.772 108.800 0.042 0.000 2.446 65 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 65 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 65 G C 0.991 175.889 174.900 -0.002 0.000 1.168 65 G CA 1.079 46.197 45.100 0.029 0.000 0.771 65 G HN 0.573 nan 8.290 nan 0.000 0.551 66 E N 0.309 120.507 120.200 -0.004 0.000 2.048 66 E HA -0.136 4.214 4.350 0.001 0.000 0.202 66 E C 2.734 179.297 176.600 -0.061 0.000 1.021 66 E CA 1.964 58.351 56.400 -0.022 0.000 0.825 66 E CB -0.964 28.730 29.700 -0.009 0.000 0.756 66 E HN 0.357 nan 8.360 nan 0.000 0.454 67 T N 0.661 115.173 114.554 -0.069 0.000 2.788 67 T HA -0.150 4.201 4.350 0.001 0.000 0.268 67 T C 1.779 176.213 174.700 -0.443 0.000 1.044 67 T CA 1.228 63.229 62.100 -0.165 0.000 1.139 67 T CB -0.138 68.695 68.868 -0.059 0.000 0.867 67 T HN 0.040 nan 8.240 nan 0.000 0.454 68 R N 1.327 121.599 120.500 -0.379 0.000 2.120 68 R HA -0.112 4.229 4.340 0.001 0.000 0.234 68 R C 1.325 177.508 176.300 -0.195 0.000 1.123 68 R CA 1.398 57.221 56.100 -0.462 0.000 0.975 68 R CB -0.563 29.755 30.300 0.030 0.000 0.866 68 R HN 0.335 nan 8.270 nan 0.000 0.446 69 D N 0.495 120.826 120.400 -0.116 0.000 2.162 69 D HA -0.128 4.512 4.640 0.001 0.000 0.203 69 D C 1.822 178.075 176.300 -0.079 0.000 0.967 69 D CA 0.584 54.549 54.000 -0.059 0.000 0.840 69 D CB -0.239 40.538 40.800 -0.038 0.000 0.972 69 D HN 0.156 nan 8.370 nan 0.000 0.482 70 L N 0.111 121.271 121.223 -0.105 0.000 2.131 70 L HA -0.090 4.250 4.340 0.001 0.000 0.210 70 L C 1.968 178.785 176.870 -0.088 0.000 1.092 70 L CA 1.227 56.014 54.840 -0.088 0.000 0.759 70 L CB -0.539 41.473 42.059 -0.078 0.000 0.903 70 L HN -0.065 nan 8.230 nan 0.000 0.435 71 F N -0.131 119.633 119.950 -0.310 0.000 2.102 71 F HA -0.215 4.312 4.527 0.000 0.000 0.298 71 F C 1.989 177.693 175.800 -0.160 0.000 1.105 71 F CA 1.947 59.779 58.000 -0.280 0.000 1.239 71 F CB -0.444 38.259 39.000 -0.496 0.000 0.991 71 F HN 0.048 nan 8.300 nan 0.000 0.474 72 L N -0.522 120.563 121.223 -0.230 0.000 2.083 72 L HA -0.210 4.130 4.340 0.001 0.000 0.209 72 L C 2.299 179.024 176.870 -0.241 0.000 1.083 72 L CA 1.667 56.340 54.840 -0.279 0.000 0.752 72 L CB -1.207 40.805 42.059 -0.078 0.000 0.899 72 L HN 0.140 nan 8.230 nan 0.000 0.433 73 T N 0.276 114.730 114.554 -0.167 0.000 2.833 73 T HA -0.125 4.225 4.350 0.001 0.000 0.269 73 T C 1.954 176.567 174.700 -0.144 0.000 1.054 73 T CA 1.092 63.117 62.100 -0.125 0.000 1.135 73 T CB -0.149 68.668 68.868 -0.085 0.000 0.869 73 T HN 0.215 nan 8.240 nan 0.000 0.466 74 L N 0.323 121.429 121.223 -0.194 0.000 2.109 74 L HA 0.036 4.376 4.340 0.001 0.000 0.207 74 L C 2.331 179.075 176.870 -0.211 0.000 1.086 74 L CA 0.900 55.634 54.840 -0.178 0.000 0.760 74 L CB -0.532 41.419 42.059 -0.179 0.000 0.910 74 L HN 0.262 nan 8.230 nan 0.000 0.437 75 L N -0.319 120.715 121.223 -0.315 0.000 2.191 75 L HA -0.161 4.179 4.340 0.001 0.000 0.212 75 L C 2.692 179.462 176.870 -0.167 0.000 1.103 75 L CA 1.304 55.976 54.840 -0.280 0.000 0.769 75 L CB -0.634 41.204 42.059 -0.368 0.000 0.908 75 L HN 0.384 nan 8.230 nan 0.000 0.438 76 S N -1.039 114.575 115.700 -0.143 0.000 2.595 76 S HA -0.002 4.468 4.470 0.001 0.000 0.235 76 S C 0.703 175.258 174.600 -0.075 0.000 0.974 76 S CA -0.179 57.965 58.200 -0.094 0.000 0.942 76 S CB -0.607 62.545 63.200 -0.080 0.000 0.766 76 S HN 0.090 nan 8.310 nan 0.000 0.536 77 V N 2.620 122.485 119.914 -0.081 0.000 2.439 77 V HA 0.415 4.536 4.120 0.001 0.000 0.282 77 V C 0.706 176.768 176.094 -0.052 0.000 1.039 77 V CA -0.672 61.592 62.300 -0.059 0.000 0.913 77 V CB 1.221 33.012 31.823 -0.055 0.000 0.983 77 V HN 0.496 nan 8.190 nan 0.000 0.460 78 S N 4.240 119.916 115.700 -0.039 0.000 2.558 78 S HA 0.306 4.777 4.470 0.001 0.000 0.293 78 S C 1.467 176.049 174.600 -0.029 0.000 1.292 78 S CA 0.848 59.029 58.200 -0.031 0.000 1.063 78 S CB -0.007 63.179 63.200 -0.023 0.000 0.831 78 S HN 2.086 nan 8.310 nan 0.000 0.499 79 G N 2.616 111.400 108.800 -0.027 0.000 2.267 79 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 79 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 79 G C 0.123 175.007 174.900 -0.027 0.000 0.998 79 G CA 0.187 45.274 45.100 -0.022 0.000 0.620 79 G HN 1.350 nan 8.290 nan 0.000 0.529 80 V N 1.972 121.861 119.914 -0.042 0.000 2.348 80 V HA 0.683 4.803 4.120 0.001 0.000 0.270 80 V C 1.116 177.162 176.094 -0.080 0.000 1.037 80 V CA 0.098 62.364 62.300 -0.055 0.000 0.872 80 V CB 0.812 32.593 31.823 -0.069 0.000 1.002 80 V HN 0.713 nan 8.190 nan 0.000 0.464 81 G N 5.115 113.879 108.800 -0.061 0.000 2.613 81 G HA2 0.524 4.484 3.960 0.001 0.000 0.303 81 G HA3 0.524 4.484 3.960 0.001 0.000 0.303 81 G C -1.952 172.890 174.900 -0.097 0.000 1.312 81 G CA -1.261 43.796 45.100 -0.070 0.000 1.036 81 G HN 0.511 nan 8.290 nan 0.000 0.513 82 P HA -0.073 nan 4.420 nan 0.000 0.215 82 P C 1.961 179.295 177.300 0.057 0.000 1.157 82 P CA 1.097 64.127 63.100 -0.117 0.000 0.868 82 P CB 0.141 31.752 31.700 -0.148 0.000 0.788 83 R N -0.909 119.658 120.500 0.111 0.000 2.094 83 R HA -0.154 4.186 4.340 0.001 0.000 0.239 83 R C 2.226 178.593 176.300 0.111 0.000 1.137 83 R CA 1.345 57.530 56.100 0.142 0.000 0.943 83 R CB -1.474 28.891 30.300 0.108 0.000 0.850 83 R HN 0.161 nan 8.270 nan 0.000 0.433 84 L N 0.631 121.893 121.223 0.066 0.000 2.141 84 L HA -0.003 4.337 4.340 0.001 0.000 0.209 84 L C 2.214 179.122 176.870 0.063 0.000 1.094 84 L CA 1.624 56.494 54.840 0.050 0.000 0.763 84 L CB -0.455 41.617 42.059 0.021 0.000 0.908 84 L HN 0.155 nan 8.230 nan 0.000 0.437 85 A N -0.855 122.001 122.820 0.059 0.000 1.902 85 A HA -0.189 4.132 4.320 0.001 0.000 0.217 85 A C 2.198 179.935 177.584 0.254 0.000 1.181 85 A CA 1.964 54.050 52.037 0.083 0.000 0.623 85 A CB -0.474 18.463 19.000 -0.106 0.000 0.818 85 A HN 0.431 nan 8.150 nan 0.000 0.443 86 M N -0.491 119.293 119.600 0.307 0.000 2.132 86 M HA -0.060 4.421 4.480 0.001 0.000 0.263 86 M C 2.524 178.925 176.300 0.168 0.000 1.065 86 M CA 1.505 56.970 55.300 0.274 0.000 1.122 86 M CB -1.493 31.257 32.600 0.249 0.000 1.365 86 M HN 0.486 nan 8.290 nan 0.000 0.411 87 A N 0.308 123.201 122.820 0.122 0.000 1.858 87 A HA -0.030 4.291 4.320 0.001 0.000 0.216 87 A C 2.441 180.053 177.584 0.048 0.000 1.190 87 A CA 2.266 54.344 52.037 0.069 0.000 0.617 87 A CB -1.076 17.953 19.000 0.049 0.000 0.827 87 A HN 0.461 nan 8.150 nan 0.000 0.443 88 A N -0.224 122.633 122.820 0.063 0.000 1.903 88 A HA -0.173 4.148 4.320 0.001 0.000 0.219 88 A C 2.186 179.817 177.584 0.078 0.000 1.191 88 A CA 1.771 53.842 52.037 0.057 0.000 0.638 88 A CB -0.746 18.302 19.000 0.080 0.000 0.823 88 A HN 0.496 nan 8.150 nan 0.000 0.451 89 L N -1.181 120.118 121.223 0.128 0.000 2.201 89 L HA -0.171 4.170 4.340 0.001 0.000 0.212 89 L C 3.021 179.956 176.870 0.110 0.000 1.105 89 L CA 0.846 55.776 54.840 0.149 0.000 0.775 89 L CB -0.454 41.737 42.059 0.221 0.000 0.913 89 L HN 0.491 nan 8.230 nan 0.000 0.440 90 A N -0.671 122.194 122.820 0.075 0.000 1.929 90 A HA -0.095 4.226 4.320 0.001 0.000 0.216 90 A C 2.223 179.805 177.584 -0.003 0.000 1.176 90 A CA 1.274 53.336 52.037 0.042 0.000 0.628 90 A CB -0.450 18.570 19.000 0.033 0.000 0.816 90 A HN 0.201 nan 8.150 nan 0.000 0.444 91 V N -0.246 119.625 119.914 -0.071 0.000 2.649 91 V HA 0.017 4.137 4.120 0.001 0.000 0.248 91 V C 0.377 176.310 176.094 -0.268 0.000 1.054 91 V CA 0.900 63.069 62.300 -0.218 0.000 1.073 91 V CB -0.638 30.967 31.823 -0.364 0.000 0.699 91 V HN 0.578 nan 8.190 nan 0.000 0.463 92 H N -0.057 119.039 119.070 0.042 0.000 2.744 92 H HA 0.422 4.978 4.556 0.001 0.000 0.339 92 H C -0.851 174.504 175.328 0.044 0.000 1.004 92 H CA -1.568 54.502 56.048 0.036 0.000 1.257 92 H CB 1.253 31.033 29.762 0.030 0.000 1.552 92 H HN 0.126 nan 8.280 nan 0.000 0.522 93 D N 1.307 121.806 120.400 0.166 0.000 2.378 93 D HA 0.090 4.730 4.640 0.001 0.000 0.238 93 D C 1.331 177.688 176.300 0.095 0.000 1.180 93 D CA 0.414 54.480 54.000 0.111 0.000 0.895 93 D CB 1.181 42.029 40.800 0.081 0.000 1.192 93 D HN 0.618 nan 8.370 nan 0.000 0.438 94 A N 4.085 126.950 122.820 0.077 0.000 1.896 94 A HA -0.187 4.134 4.320 0.001 0.000 0.220 94 A C -0.590 177.010 177.584 0.027 0.000 1.206 94 A CA 1.870 53.934 52.037 0.046 0.000 0.647 94 A CB -1.691 17.326 19.000 0.029 0.000 0.828 94 A HN 0.594 nan 8.150 nan 0.000 0.455 95 P HA -0.129 nan 4.420 nan 0.000 0.215 95 P C 1.801 179.099 177.300 -0.003 0.000 1.157 95 P CA 2.103 65.209 63.100 0.009 0.000 0.868 95 P CB -0.142 31.567 31.700 0.014 0.000 0.788 96 A N -0.585 122.236 122.820 0.001 0.000 1.872 96 A HA -0.137 4.184 4.320 0.001 0.000 0.214 96 A C 2.249 179.782 177.584 -0.084 0.000 1.187 96 A CA 1.148 53.160 52.037 -0.042 0.000 0.614 96 A CB -1.687 17.295 19.000 -0.030 0.000 0.826 96 A HN 0.116 nan 8.150 nan 0.000 0.442 97 L N -0.658 120.550 121.223 -0.025 0.000 2.081 97 L HA -0.257 4.084 4.340 0.001 0.000 0.212 97 L C 2.806 179.657 176.870 -0.031 0.000 1.080 97 L CA 1.713 56.544 54.840 -0.015 0.000 0.754 97 L CB -0.305 41.803 42.059 0.082 0.000 0.893 97 L HN 0.421 nan 8.230 nan 0.000 0.433 98 R N -0.536 119.952 120.500 -0.021 0.000 2.081 98 R HA -0.231 4.109 4.340 0.001 0.000 0.235 98 R C 2.322 178.602 176.300 -0.034 0.000 1.131 98 R CA 1.953 58.039 56.100 -0.023 0.000 0.960 98 R CB -0.357 29.933 30.300 -0.017 0.000 0.856 98 R HN 0.640 nan 8.270 nan 0.000 0.436 99 Q N 0.472 120.246 119.800 -0.044 0.000 2.046 99 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 99 Q C 1.982 177.945 176.000 -0.061 0.000 0.975 99 Q CA 1.719 57.494 55.803 -0.048 0.000 0.836 99 Q CB -0.452 28.257 28.738 -0.049 0.000 0.896 99 Q HN 0.103 nan 8.270 nan 0.000 0.428 100 V N 1.087 120.943 119.914 -0.097 0.000 2.317 100 V HA -0.282 3.838 4.120 0.001 0.000 0.251 100 V C 2.369 178.427 176.094 -0.060 0.000 1.065 100 V CA 1.564 63.799 62.300 -0.109 0.000 1.049 100 V CB -0.633 31.074 31.823 -0.193 0.000 0.651 100 V HN 0.276 nan 8.190 nan 0.000 0.450 101 L N 0.214 121.410 121.223 -0.046 0.000 2.007 101 L HA 0.003 4.344 4.340 0.001 0.000 0.205 101 L C 2.669 179.524 176.870 -0.025 0.000 1.073 101 L CA 2.274 57.097 54.840 -0.027 0.000 0.744 101 L CB -1.656 40.390 42.059 -0.021 0.000 0.898 101 L HN 0.269 nan 8.230 nan 0.000 0.435 102 A N -0.808 121.996 122.820 -0.026 0.000 1.917 102 A HA -0.282 4.038 4.320 0.001 0.000 0.219 102 A C 2.016 179.587 177.584 -0.021 0.000 1.182 102 A CA 2.268 54.292 52.037 -0.022 0.000 0.633 102 A CB -0.839 18.148 19.000 -0.021 0.000 0.819 102 A HN 0.438 nan 8.150 nan 0.000 0.448 103 D N -1.351 119.033 120.400 -0.026 0.000 2.363 103 D HA 0.256 4.896 4.640 0.001 0.000 0.220 103 D C 1.193 177.480 176.300 -0.022 0.000 0.994 103 D CA 1.129 55.115 54.000 -0.024 0.000 0.890 103 D CB -0.235 40.547 40.800 -0.030 0.000 0.906 103 D HN 0.611 nan 8.370 nan 0.000 0.530 104 G N 1.820 110.607 108.800 -0.022 0.000 2.350 104 G HA2 -0.320 3.640 3.960 0.001 0.000 0.298 104 G HA3 -0.320 3.640 3.960 0.001 0.000 0.298 104 G C 0.129 175.020 174.900 -0.016 0.000 1.037 104 G CA 0.019 45.110 45.100 -0.016 0.000 1.074 104 G HN 0.306 nan 8.290 nan 0.000 0.511 105 N N 0.303 118.990 118.700 -0.022 0.000 2.868 105 N HA 0.297 5.037 4.740 0.001 0.000 0.252 105 N C 1.686 177.192 175.510 -0.007 0.000 1.130 105 N CA 0.105 53.143 53.050 -0.020 0.000 1.026 105 N CB 0.739 39.203 38.487 -0.039 0.000 1.335 105 N HN 0.098 nan 8.380 nan 0.000 0.516 106 V N 2.258 122.173 119.914 0.001 0.000 2.453 106 V HA -0.290 3.831 4.120 0.001 0.000 0.252 106 V C 2.372 178.478 176.094 0.021 0.000 1.068 106 V CA 2.222 64.528 62.300 0.010 0.000 1.070 106 V CB -0.850 30.978 31.823 0.008 0.000 0.664 106 V HN 0.653 nan 8.190 nan 0.000 0.461 107 A N -0.005 122.826 122.820 0.018 0.000 1.877 107 A HA -0.101 4.220 4.320 0.001 0.000 0.216 107 A C 2.463 180.077 177.584 0.050 0.000 1.186 107 A CA 2.131 54.184 52.037 0.027 0.000 0.620 107 A CB -0.845 18.166 19.000 0.019 0.000 0.822 107 A HN 0.571 nan 8.150 nan 0.000 0.443 108 A N -0.204 122.645 122.820 0.049 0.000 1.858 108 A HA -0.089 4.231 4.320 0.001 0.000 0.216 108 A C 2.195 179.923 177.584 0.240 0.000 1.190 108 A CA 1.573 53.673 52.037 0.104 0.000 0.617 108 A CB -0.792 18.182 19.000 -0.042 0.000 0.827 108 A HN 0.468 nan 8.150 nan 0.000 0.443 109 L N -0.495 120.819 121.223 0.151 0.000 2.081 109 L HA -0.206 4.135 4.340 0.001 0.000 0.212 109 L C 2.694 179.632 176.870 0.113 0.000 1.080 109 L CA 1.857 56.795 54.840 0.165 0.000 0.754 109 L CB -0.885 41.223 42.059 0.082 0.000 0.893 109 L HN 0.386 nan 8.230 nan 0.000 0.433 110 T N -0.952 113.648 114.554 0.077 0.000 2.897 110 T HA -0.185 4.166 4.350 0.001 0.000 0.271 110 T C 1.861 176.585 174.700 0.041 0.000 1.084 110 T CA 0.972 63.100 62.100 0.048 0.000 1.123 110 T CB -0.221 68.668 68.868 0.036 0.000 0.865 110 T HN 0.321 nan 8.240 nan 0.000 0.496 111 R N 0.541 121.077 120.500 0.060 0.000 2.237 111 R HA 0.054 4.395 4.340 0.001 0.000 0.219 111 R C 0.413 176.698 176.300 -0.025 0.000 1.080 111 R CA 0.200 56.314 56.100 0.024 0.000 0.995 111 R CB -0.173 30.154 30.300 0.044 0.000 0.875 111 R HN 0.226 nan 8.270 nan 0.000 0.462 112 V N 3.302 123.201 119.914 -0.024 0.000 2.508 112 V HA 0.103 4.223 4.120 0.001 0.000 0.281 112 V C -2.104 173.982 176.094 -0.012 0.000 1.041 112 V CA -1.704 60.568 62.300 -0.046 0.000 1.016 112 V CB 1.097 32.905 31.823 -0.025 0.000 0.984 112 V HN -0.022 nan 8.190 nan 0.000 0.478 113 P HA 0.260 nan 4.420 nan 0.000 0.265 113 P C 0.906 178.210 177.300 0.007 0.000 1.222 113 P CA 1.244 64.344 63.100 -0.000 0.000 0.767 113 P CB 0.526 32.227 31.700 0.000 0.000 0.801 114 G N 3.422 112.227 108.800 0.009 0.000 2.352 114 G HA2 -0.178 3.782 3.960 0.001 0.000 0.204 114 G HA3 -0.178 3.782 3.960 0.001 0.000 0.204 114 G C 0.063 174.970 174.900 0.011 0.000 1.004 114 G CA -0.530 44.576 45.100 0.011 0.000 0.648 114 G HN 0.467 nan 8.290 nan 0.000 0.491 115 I N 3.061 123.639 120.570 0.013 0.000 2.291 115 I HA 0.517 4.687 4.170 0.001 0.000 0.290 115 I C 1.284 177.411 176.117 0.016 0.000 1.050 115 I CA -0.081 61.229 61.300 0.016 0.000 1.245 115 I CB 0.920 38.936 38.000 0.025 0.000 1.405 115 I HN 0.221 nan 8.210 nan 0.000 0.478 116 G N 3.486 112.293 108.800 0.012 0.000 2.543 116 G HA2 0.395 4.355 3.960 0.001 0.000 0.290 116 G HA3 0.395 4.355 3.960 0.001 0.000 0.290 116 G C 0.982 175.889 174.900 0.012 0.000 1.310 116 G CA 0.169 45.276 45.100 0.011 0.000 1.025 116 G HN 0.595 nan 8.290 nan 0.000 0.502 117 K N -0.339 120.067 120.400 0.010 0.000 2.032 117 K HA -0.189 4.131 4.320 0.001 0.000 0.209 117 K C 2.415 179.019 176.600 0.007 0.000 1.048 117 K CA 2.361 58.654 56.287 0.009 0.000 0.927 117 K CB -0.791 31.714 32.500 0.008 0.000 0.712 117 K HN 0.701 nan 8.250 nan 0.000 0.441 118 R N -0.179 120.324 120.500 0.005 0.000 2.070 118 R HA 0.050 4.390 4.340 0.001 0.000 0.233 118 R C 2.653 178.954 176.300 0.002 0.000 1.137 118 R CA 1.770 57.872 56.100 0.002 0.000 0.945 118 R CB -1.644 28.657 30.300 0.001 0.000 0.845 118 R HN 0.369 nan 8.270 nan 0.000 0.430 119 G N 0.334 109.136 108.800 0.003 0.000 2.432 119 G HA2 -0.178 3.783 3.960 0.001 0.000 0.219 119 G HA3 -0.178 3.783 3.960 0.001 0.000 0.219 119 G C 1.661 176.563 174.900 0.004 0.000 1.135 119 G CA 0.911 46.012 45.100 0.002 0.000 0.767 119 G HN 0.540 nan 8.290 nan 0.000 0.550 120 A N 1.063 123.888 122.820 0.009 0.000 1.873 120 A HA 0.001 4.321 4.320 0.001 0.000 0.215 120 A C 2.158 179.745 177.584 0.005 0.000 1.186 120 A CA 1.823 53.867 52.037 0.012 0.000 0.616 120 A CB -0.380 18.631 19.000 0.019 0.000 0.823 120 A HN 0.448 nan 8.150 nan 0.000 0.442 121 E N -0.278 119.924 120.200 0.003 0.000 2.077 121 E HA -0.205 4.145 4.350 0.001 0.000 0.193 121 E C 2.311 178.908 176.600 -0.004 0.000 0.989 121 E CA 1.125 57.525 56.400 -0.001 0.000 0.800 121 E CB -0.231 29.469 29.700 -0.001 0.000 0.746 121 E HN 0.528 nan 8.360 nan 0.000 0.452 122 R N 0.403 120.900 120.500 -0.005 0.000 2.080 122 R HA -0.109 4.231 4.340 0.001 0.000 0.236 122 R C 2.459 178.752 176.300 -0.011 0.000 1.137 122 R CA 1.537 57.632 56.100 -0.009 0.000 0.943 122 R CB -0.368 29.926 30.300 -0.010 0.000 0.846 122 R HN 0.215 nan 8.270 nan 0.000 0.431 123 M N 0.322 119.916 119.600 -0.010 0.000 2.108 123 M HA -0.178 4.302 4.480 0.001 0.000 0.261 123 M C 2.381 178.674 176.300 -0.012 0.000 1.066 123 M CA 1.524 56.816 55.300 -0.013 0.000 1.107 123 M CB -0.293 32.303 32.600 -0.007 0.000 1.356 123 M HN -0.007 nan 8.290 nan 0.000 0.406 124 V N 0.361 120.270 119.914 -0.009 0.000 2.343 124 V HA -0.256 3.864 4.120 0.001 0.000 0.247 124 V C 2.274 178.361 176.094 -0.012 0.000 1.051 124 V CA 1.574 63.868 62.300 -0.010 0.000 1.036 124 V CB -0.709 31.109 31.823 -0.008 0.000 0.654 124 V HN 0.406 nan 8.190 nan 0.000 0.451 125 L N 0.177 121.393 121.223 -0.011 0.000 2.005 125 L HA -0.126 4.215 4.340 0.001 0.000 0.207 125 L C 2.366 179.228 176.870 -0.014 0.000 1.072 125 L CA 2.141 56.975 54.840 -0.011 0.000 0.744 125 L CB -0.649 41.404 42.059 -0.010 0.000 0.895 125 L HN 0.340 nan 8.230 nan 0.000 0.433 126 E N -1.253 118.937 120.200 -0.016 0.000 2.285 126 E HA -0.083 4.267 4.350 0.001 0.000 0.194 126 E C 1.922 178.509 176.600 -0.022 0.000 0.997 126 E CA 0.641 57.029 56.400 -0.020 0.000 0.845 126 E CB 0.108 29.794 29.700 -0.023 0.000 0.782 126 E HN 0.550 nan 8.360 nan 0.000 0.491 127 L N -0.831 120.379 121.223 -0.022 0.000 2.642 127 L HA 0.192 4.532 4.340 0.001 0.000 0.233 127 L C 2.266 179.123 176.870 -0.020 0.000 1.077 127 L CA -0.137 54.689 54.840 -0.024 0.000 0.879 127 L CB -0.129 41.914 42.059 -0.027 0.000 1.151 127 L HN -0.007 nan 8.230 nan 0.000 0.495 128 R N 1.688 122.177 120.500 -0.018 0.000 2.265 128 R HA -0.297 4.044 4.340 0.001 0.000 0.256 128 R C 1.560 177.850 176.300 -0.016 0.000 1.120 128 R CA 2.893 58.983 56.100 -0.016 0.000 0.956 128 R CB -0.417 29.874 30.300 -0.014 0.000 0.925 128 R HN 0.530 nan 8.270 nan 0.000 0.448 129 D N -0.464 119.927 120.400 -0.015 0.000 2.216 129 D HA -0.083 4.558 4.640 0.001 0.000 0.208 129 D C 0.980 177.271 176.300 -0.016 0.000 0.960 129 D CA 0.308 54.300 54.000 -0.014 0.000 0.861 129 D CB -0.283 40.510 40.800 -0.012 0.000 0.985 129 D HN 0.187 nan 8.370 nan 0.000 0.493 130 K N 1.491 121.880 120.400 -0.018 0.000 2.640 130 K HA -0.006 4.315 4.320 0.001 0.000 0.193 130 K C 0.639 177.225 176.600 -0.023 0.000 1.036 130 K CA 0.150 56.424 56.287 -0.021 0.000 0.962 130 K CB -0.420 32.064 32.500 -0.026 0.000 0.791 130 K HN 0.292 nan 8.250 nan 0.000 0.491 131 V N -2.717 117.185 119.914 -0.021 0.000 2.378 131 V HA 0.872 4.992 4.120 0.001 0.000 0.288 131 V C 0.194 176.277 176.094 -0.017 0.000 1.016 131 V CA -0.709 61.578 62.300 -0.021 0.000 0.840 131 V CB 1.584 33.395 31.823 -0.021 0.000 0.994 131 V HN 0.163 nan 8.190 nan 0.000 0.431 147 V N -0.794 119.120 119.914 -0.001 0.000 3.193 147 V HA 0.299 4.420 4.120 0.001 0.000 0.237 147 V C 1.681 177.769 176.094 -0.009 0.000 1.447 147 V CA 1.271 63.568 62.300 -0.004 0.000 1.227 147 V CB -0.488 31.334 31.823 -0.003 0.000 1.040 147 V HN 0.605 nan 8.190 nan 0.000 0.458 148 R N 1.438 121.933 120.500 -0.008 0.000 2.082 148 R HA -0.124 4.216 4.340 0.001 0.000 0.234 148 R C 2.432 178.725 176.300 -0.013 0.000 1.136 148 R CA 2.450 58.542 56.100 -0.013 0.000 0.935 148 R CB -0.508 29.786 30.300 -0.010 0.000 0.842 148 R HN 0.653 nan 8.270 nan 0.000 0.430 149 S N 0.600 116.296 115.700 -0.008 0.000 2.359 149 S HA -0.098 4.372 4.470 0.001 0.000 0.223 149 S C -0.990 173.606 174.600 -0.005 0.000 1.039 149 S CA 1.712 59.908 58.200 -0.006 0.000 1.042 149 S CB -1.034 62.164 63.200 -0.003 0.000 0.915 149 S HN 0.350 nan 8.310 nan 0.000 0.439 150 P HA -0.028 nan 4.420 nan 0.000 0.216 150 P C 1.543 178.840 177.300 -0.005 0.000 1.150 150 P CA 0.731 63.829 63.100 -0.003 0.000 0.837 150 P CB -0.098 31.601 31.700 -0.003 0.000 0.786 151 V N 0.081 119.988 119.914 -0.012 0.000 2.307 151 V HA -0.185 3.935 4.120 0.001 0.000 0.245 151 V C 2.557 178.638 176.094 -0.023 0.000 1.045 151 V CA 2.086 64.374 62.300 -0.020 0.000 1.024 151 V CB -1.435 30.369 31.823 -0.030 0.000 0.651 151 V HN 0.054 nan 8.190 nan 0.000 0.449 152 V N -0.514 119.388 119.914 -0.021 0.000 2.427 152 V HA -0.253 3.867 4.120 0.001 0.000 0.248 152 V C 2.243 178.339 176.094 0.004 0.000 1.051 152 V CA 2.525 64.814 62.300 -0.019 0.000 1.048 152 V CB -0.651 31.163 31.823 -0.015 0.000 0.666 152 V HN 0.660 nan 8.190 nan 0.000 0.456 153 E N 1.026 121.230 120.200 0.006 0.000 2.058 153 E HA -0.181 4.169 4.350 0.001 0.000 0.194 153 E C 2.214 178.828 176.600 0.024 0.000 0.997 153 E CA 1.761 58.170 56.400 0.015 0.000 0.801 153 E CB -0.555 29.150 29.700 0.008 0.000 0.746 153 E HN 0.725 nan 8.360 nan 0.000 0.450 154 A N 0.894 123.725 122.820 0.019 0.000 1.908 154 A HA -0.179 4.141 4.320 0.001 0.000 0.218 154 A C 2.229 179.846 177.584 0.055 0.000 1.181 154 A CA 1.431 53.485 52.037 0.028 0.000 0.627 154 A CB -0.738 18.272 19.000 0.016 0.000 0.818 154 A HN 0.343 nan 8.150 nan 0.000 0.445 155 L N -0.637 120.614 121.223 0.047 0.000 1.994 155 L HA -0.163 4.177 4.340 0.001 0.000 0.208 155 L C 2.502 179.491 176.870 0.199 0.000 1.071 155 L CA 1.240 56.139 54.840 0.098 0.000 0.745 155 L CB -0.619 41.421 42.059 -0.031 0.000 0.892 155 L HN 0.244 nan 8.230 nan 0.000 0.431 156 V N 0.304 120.291 119.914 0.122 0.000 2.568 156 V HA -0.211 3.910 4.120 0.001 0.000 0.253 156 V C 2.494 178.640 176.094 0.087 0.000 1.072 156 V CA 1.806 64.175 62.300 0.114 0.000 1.084 156 V CB -1.203 30.659 31.823 0.064 0.000 0.676 156 V HN 0.607 nan 8.190 nan 0.000 0.469 157 G N -0.471 108.374 108.800 0.074 0.000 2.509 157 G HA2 -0.112 3.848 3.960 0.001 0.000 0.218 157 G HA3 -0.112 3.848 3.960 0.001 0.000 0.218 157 G C 1.219 176.151 174.900 0.054 0.000 1.124 157 G CA 0.298 45.428 45.100 0.050 0.000 0.776 157 G HN 0.544 nan 8.290 nan 0.000 0.547 158 L N -0.020 121.263 121.223 0.101 0.000 2.741 158 L HA 0.346 4.686 4.340 0.001 0.000 0.237 158 L C 1.869 178.714 176.870 -0.041 0.000 1.178 158 L CA 0.336 55.220 54.840 0.074 0.000 0.973 158 L CB 0.306 42.482 42.059 0.195 0.000 1.255 158 L HN 0.286 nan 8.230 nan 0.000 0.498 159 G N -0.375 108.414 108.800 -0.018 0.000 2.217 159 G HA2 -0.306 3.655 3.960 0.001 0.000 0.246 159 G HA3 -0.306 3.655 3.960 0.001 0.000 0.246 159 G C 0.238 175.079 174.900 -0.099 0.000 0.990 159 G CA -0.407 44.637 45.100 -0.093 0.000 0.627 159 G HN 0.167 nan 8.290 nan 0.000 0.522 160 F N 1.862 121.809 119.950 -0.005 0.000 2.545 160 F HA 0.521 5.049 4.527 0.000 0.000 0.348 160 F C 1.221 177.018 175.800 -0.005 0.000 1.163 160 F CA 0.337 58.334 58.000 -0.005 0.000 1.331 160 F CB 0.743 39.740 39.000 -0.005 0.000 1.138 160 F HN 0.343 nan 8.300 nan 0.000 0.602 161 A N 2.519 125.466 122.820 0.211 0.000 2.409 161 A HA 0.521 4.841 4.320 0.001 0.000 0.267 161 A C 1.115 178.757 177.584 0.095 0.000 1.127 161 A CA -0.039 52.065 52.037 0.111 0.000 0.795 161 A CB 0.089 19.136 19.000 0.079 0.000 1.061 161 A HN 1.050 nan 8.150 nan 0.000 0.502 162 A N 3.382 126.239 122.820 0.062 0.000 1.894 162 A HA -0.198 4.122 4.320 0.001 0.000 0.220 162 A C 2.461 180.060 177.584 0.025 0.000 1.237 162 A CA 3.687 55.747 52.037 0.038 0.000 0.660 162 A CB -1.360 17.655 19.000 0.024 0.000 0.835 162 A HN 1.563 nan 8.150 nan 0.000 0.461 163 K N -0.715 119.699 120.400 0.024 0.000 2.034 163 K HA -0.281 4.039 4.320 0.001 0.000 0.214 163 K C 2.175 178.781 176.600 0.011 0.000 1.051 163 K CA 2.427 58.723 56.287 0.015 0.000 0.931 163 K CB -1.019 31.491 32.500 0.017 0.000 0.715 163 K HN 0.785 nan 8.250 nan 0.000 0.446 164 Q N -0.985 118.831 119.800 0.027 0.000 2.167 164 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 164 Q C 2.392 178.374 176.000 -0.030 0.000 0.970 164 Q CA 1.162 56.976 55.803 0.018 0.000 0.855 164 Q CB -0.242 28.541 28.738 0.074 0.000 0.911 164 Q HN 0.625 nan 8.270 nan 0.000 0.438 165 A N 0.979 123.788 122.820 -0.019 0.000 1.873 165 A HA -0.209 4.111 4.320 0.001 0.000 0.215 165 A C 1.793 179.335 177.584 -0.070 0.000 1.186 165 A CA 1.541 53.533 52.037 -0.075 0.000 0.616 165 A CB -0.467 18.524 19.000 -0.015 0.000 0.823 165 A HN 0.482 nan 8.150 nan 0.000 0.442 166 E N -0.133 120.046 120.200 -0.036 0.000 2.031 166 E HA -0.195 4.156 4.350 0.001 0.000 0.193 166 E C 1.733 178.308 176.600 -0.041 0.000 0.994 166 E CA 1.271 57.651 56.400 -0.033 0.000 0.800 166 E CB -0.262 29.428 29.700 -0.017 0.000 0.752 166 E HN 0.693 nan 8.360 nan 0.000 0.447 167 E N -0.177 120.001 120.200 -0.036 0.000 2.501 167 E HA -0.141 4.210 4.350 0.001 0.000 0.203 167 E C 1.285 177.854 176.600 -0.052 0.000 1.072 167 E CA 0.463 56.842 56.400 -0.036 0.000 0.885 167 E CB 0.086 29.772 29.700 -0.024 0.000 0.813 167 E HN 0.212 nan 8.360 nan 0.000 0.556 168 A N -0.302 122.474 122.820 -0.074 0.000 2.138 168 A HA 0.071 4.392 4.320 0.001 0.000 0.203 168 A C 2.102 179.632 177.584 -0.089 0.000 1.286 168 A CA 0.122 52.104 52.037 -0.092 0.000 0.929 168 A CB 0.199 19.114 19.000 -0.142 0.000 0.975 168 A HN 0.070 nan 8.150 nan 0.000 0.480 169 T N 0.804 115.309 114.554 -0.083 0.000 2.812 169 T HA -0.094 4.256 4.350 0.001 0.000 0.264 169 T C 1.364 176.026 174.700 -0.063 0.000 1.042 169 T CA 1.503 63.560 62.100 -0.073 0.000 1.140 169 T CB -0.308 68.523 68.868 -0.061 0.000 0.870 169 T HN 0.402 nan 8.240 nan 0.000 0.445 170 D N 1.241 121.609 120.400 -0.054 0.000 2.144 170 D HA -0.075 4.566 4.640 0.001 0.000 0.199 170 D C 2.246 178.509 176.300 -0.062 0.000 0.984 170 D CA 1.237 55.207 54.000 -0.048 0.000 0.834 170 D CB -0.581 40.198 40.800 -0.035 0.000 0.955 170 D HN 0.336 nan 8.370 nan 0.000 0.465 171 T N 0.839 115.357 114.554 -0.061 0.000 2.746 171 T HA -0.086 4.264 4.350 0.001 0.000 0.267 171 T C 2.316 176.966 174.700 -0.082 0.000 1.039 171 T CA 0.833 62.895 62.100 -0.064 0.000 1.142 171 T CB -0.287 68.548 68.868 -0.056 0.000 0.866 171 T HN -0.006 nan 8.240 nan 0.000 0.444 172 V N 1.523 121.387 119.914 -0.084 0.000 2.307 172 V HA -0.049 4.071 4.120 0.001 0.000 0.245 172 V C 2.468 178.490 176.094 -0.120 0.000 1.045 172 V CA 1.333 63.579 62.300 -0.090 0.000 1.024 172 V CB -0.723 31.053 31.823 -0.078 0.000 0.651 172 V HN 0.425 nan 8.190 nan 0.000 0.449 173 L N 0.268 121.420 121.223 -0.117 0.000 2.353 173 L HA -0.108 4.233 4.340 0.001 0.000 0.220 173 L C 2.449 179.140 176.870 -0.298 0.000 1.133 173 L CA 1.211 55.963 54.840 -0.146 0.000 0.798 173 L CB -0.604 41.404 42.059 -0.085 0.000 0.922 173 L HN 0.379 nan 8.230 nan 0.000 0.445 174 A N -0.481 122.184 122.820 -0.258 0.000 2.132 174 A HA 0.189 4.509 4.320 0.001 0.000 0.213 174 A C 2.456 179.834 177.584 -0.344 0.000 1.154 174 A CA 0.928 52.764 52.037 -0.333 0.000 0.753 174 A CB -0.214 18.703 19.000 -0.137 0.000 0.826 174 A HN 0.325 nan 8.150 nan 0.000 0.469 175 A N 1.362 124.042 122.820 -0.234 0.000 1.835 175 A HA -0.033 4.287 4.320 0.001 0.000 0.215 175 A C 0.983 178.477 177.584 -0.150 0.000 1.199 175 A CA 1.350 53.301 52.037 -0.144 0.000 0.615 175 A CB -0.407 18.535 19.000 -0.097 0.000 0.838 175 A HN 0.708 nan 8.150 nan 0.000 0.444 176 N N -2.090 116.506 118.700 -0.174 0.000 2.229 176 N HA 0.418 5.159 4.740 0.001 0.000 0.298 176 N C -0.427 174.976 175.510 -0.179 0.000 1.114 176 N CA -0.409 52.600 53.050 -0.069 0.000 0.776 176 N CB 1.097 39.579 38.487 -0.008 0.000 1.501 176 N HN 0.270 nan 8.380 nan 0.000 0.474 177 H N 0.350 119.415 119.070 -0.008 0.000 2.297 177 H HA 0.164 4.720 4.556 0.001 0.000 0.317 177 H C -0.404 174.919 175.328 -0.008 0.000 1.062 177 H CA 0.679 56.722 56.048 -0.008 0.000 1.431 177 H CB -0.346 29.412 29.762 -0.007 0.000 1.452 177 H HN 0.606 nan 8.280 nan 0.000 0.565 178 D N 1.075 121.556 120.400 0.134 0.000 2.385 178 D HA 0.416 5.057 4.640 0.001 0.000 0.260 178 D C -0.721 175.600 176.300 0.036 0.000 1.326 178 D CA 0.160 54.198 54.000 0.063 0.000 1.023 178 D CB 0.112 40.940 40.800 0.047 0.000 1.083 178 D HN 0.453 nan 8.370 nan 0.000 0.517 179 A N 2.213 125.044 122.820 0.019 0.000 2.393 179 A HA 0.763 5.084 4.320 0.001 0.000 0.306 179 A C 0.566 178.150 177.584 0.000 0.000 1.050 179 A CA -0.718 51.321 52.037 0.003 0.000 0.724 179 A CB 1.030 20.022 19.000 -0.014 0.000 1.248 179 A HN 0.491 nan 8.150 nan 0.000 0.424 180 T N -0.090 114.463 114.554 -0.001 0.000 2.906 180 T HA 0.329 4.679 4.350 0.001 0.000 0.320 180 T C 1.367 176.063 174.700 -0.005 0.000 1.088 180 T CA 0.968 63.068 62.100 -0.001 0.000 1.120 180 T CB -0.026 68.842 68.868 -0.001 0.000 1.000 180 T HN 1.025 nan 8.240 nan 0.000 0.550 181 T N 0.940 115.491 114.554 -0.004 0.000 2.803 181 T HA -0.156 4.194 4.350 0.001 0.000 0.269 181 T C 2.434 177.128 174.700 -0.010 0.000 1.052 181 T CA 2.563 64.659 62.100 -0.008 0.000 1.136 181 T CB -0.562 68.303 68.868 -0.004 0.000 0.864 181 T HN 0.875 nan 8.240 nan 0.000 0.467 182 S N 0.113 115.809 115.700 -0.006 0.000 2.355 182 S HA -0.082 4.388 4.470 0.001 0.000 0.222 182 S C 2.386 176.980 174.600 -0.011 0.000 1.031 182 S CA 1.799 59.995 58.200 -0.006 0.000 0.993 182 S CB -1.023 62.176 63.200 -0.002 0.000 0.859 182 S HN 0.508 nan 8.310 nan 0.000 0.453 183 S N 1.780 117.474 115.700 -0.011 0.000 2.383 183 S HA -0.003 4.468 4.470 0.001 0.000 0.229 183 S C 2.070 176.657 174.600 -0.023 0.000 1.030 183 S CA 1.376 59.568 58.200 -0.014 0.000 1.002 183 S CB -0.971 62.223 63.200 -0.011 0.000 0.829 183 S HN 0.834 nan 8.310 nan 0.000 0.467 184 A N 1.389 124.194 122.820 -0.026 0.000 1.968 184 A HA 0.166 4.486 4.320 0.001 0.000 0.217 184 A C 2.250 179.807 177.584 -0.044 0.000 1.169 184 A CA 1.116 53.130 52.037 -0.038 0.000 0.638 184 A CB -0.711 18.267 19.000 -0.037 0.000 0.812 184 A HN 0.586 nan 8.150 nan 0.000 0.446 185 L N 0.333 121.535 121.223 -0.036 0.000 1.976 185 L HA -0.205 4.136 4.340 0.001 0.000 0.209 185 L C 2.966 179.811 176.870 -0.042 0.000 1.071 185 L CA 2.174 56.990 54.840 -0.039 0.000 0.746 185 L CB -0.489 41.557 42.059 -0.022 0.000 0.890 185 L HN 0.568 nan 8.230 nan 0.000 0.432 186 R N -1.067 119.417 120.500 -0.026 0.000 2.120 186 R HA -0.154 4.186 4.340 0.001 0.000 0.234 186 R C 2.269 178.550 176.300 -0.032 0.000 1.123 186 R CA 1.569 57.656 56.100 -0.021 0.000 0.975 186 R CB -0.909 29.385 30.300 -0.010 0.000 0.866 186 R HN 0.250 nan 8.270 nan 0.000 0.446 187 S N 0.996 116.674 115.700 -0.037 0.000 2.368 187 S HA -0.089 4.381 4.470 0.001 0.000 0.225 187 S C 2.145 176.708 174.600 -0.060 0.000 1.030 187 S CA 1.144 59.319 58.200 -0.042 0.000 0.999 187 S CB -0.209 62.966 63.200 -0.043 0.000 0.844 187 S HN 0.562 nan 8.310 nan 0.000 0.459 188 A N 0.944 123.716 122.820 -0.079 0.000 2.015 188 A HA 0.135 4.455 4.320 0.001 0.000 0.219 188 A C 2.147 179.641 177.584 -0.150 0.000 1.163 188 A CA 0.977 52.943 52.037 -0.118 0.000 0.646 188 A CB -0.551 18.366 19.000 -0.138 0.000 0.806 188 A HN 0.572 nan 8.150 nan 0.000 0.448 189 L N 0.159 121.313 121.223 -0.114 0.000 2.027 189 L HA -0.166 4.174 4.340 0.001 0.000 0.206 189 L C 3.092 179.934 176.870 -0.046 0.000 1.074 189 L CA 1.569 56.354 54.840 -0.092 0.000 0.745 189 L CB -0.512 41.532 42.059 -0.025 0.000 0.898 189 L HN 0.616 nan 8.230 nan 0.000 0.433 190 S N 0.013 115.693 115.700 -0.033 0.000 2.383 190 S HA -0.215 4.255 4.470 0.001 0.000 0.229 190 S C 1.939 176.525 174.600 -0.023 0.000 1.030 190 S CA 1.023 59.214 58.200 -0.016 0.000 1.002 190 S CB -0.609 62.581 63.200 -0.016 0.000 0.829 190 S HN 0.214 nan 8.310 nan 0.000 0.467 191 L N 0.924 122.118 121.223 -0.048 0.000 2.201 191 L HA 0.248 4.588 4.340 0.001 0.000 0.212 191 L C 2.271 179.110 176.870 -0.051 0.000 1.105 191 L CA 1.304 56.113 54.840 -0.051 0.000 0.775 191 L CB -0.620 41.397 42.059 -0.071 0.000 0.913 191 L HN 0.382 nan 8.230 nan 0.000 0.440 192 L N -1.899 119.277 121.223 -0.078 0.000 2.375 192 L HA 0.086 4.426 4.340 0.001 0.000 0.215 192 L C 1.999 178.916 176.870 0.078 0.000 1.108 192 L CA 0.680 55.490 54.840 -0.050 0.000 0.830 192 L CB -0.604 41.278 42.059 -0.296 0.000 0.959 192 L HN 0.319 nan 8.230 nan 0.000 0.457 193 G N 0.444 109.280 108.800 0.060 0.000 3.088 193 G HA2 -0.063 3.897 3.960 0.001 0.000 0.212 193 G HA3 -0.063 3.897 3.960 0.001 0.000 0.212 193 G C 1.188 176.114 174.900 0.043 0.000 1.173 193 G CA -0.256 44.887 45.100 0.073 0.000 0.779 193 G HN 0.145 nan 8.290 nan 0.000 0.540 194 K N 1.188 121.606 120.400 0.030 0.000 2.793 194 K HA 0.329 4.650 4.320 0.001 0.000 0.328 194 K C 0.267 176.879 176.600 0.021 0.000 0.940 194 K CA 1.033 57.331 56.287 0.017 0.000 0.941 194 K CB -0.838 31.667 32.500 0.009 0.000 0.750 194 K HN 0.578 nan 8.250 nan 0.000 0.704 195 A N 0.000 122.830 122.820 0.016 0.000 2.254 195 A HA 0.000 4.320 4.320 0.001 0.000 0.244 195 A CA 0.000 52.046 52.037 0.015 0.000 0.836 195 A CB 0.000 19.006 19.000 0.011 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486