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 2gvn_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.006 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 4 L N 1.544 122.763 121.223 -0.007 0.000 2.379 4 L HA 0.616 4.956 4.340 0.000 0.000 0.269 4 L C -1.771 175.092 176.870 -0.013 0.000 1.084 4 L CA -1.590 53.243 54.840 -0.011 0.000 0.802 4 L CB 0.623 42.675 42.059 -0.011 0.000 1.175 4 L HN 0.336 nan 8.230 nan 0.000 0.448 5 P HA 0.070 nan 4.420 nan 0.000 0.271 5 P C -1.286 176.003 177.300 -0.018 0.000 1.233 5 P CA -0.322 62.768 63.100 -0.017 0.000 0.789 5 P CB 0.387 32.074 31.700 -0.022 0.000 0.951 6 N N 1.712 120.402 118.700 -0.017 0.000 2.501 6 N HA 0.288 5.028 4.740 0.000 0.000 0.245 6 N C -0.761 174.736 175.510 -0.021 0.000 0.974 6 N CA -0.163 52.877 53.050 -0.017 0.000 0.941 6 N CB 0.360 38.839 38.487 -0.014 0.000 1.122 6 N HN 0.211 nan 8.380 nan 0.000 0.507 7 I N 2.165 122.720 120.570 -0.026 0.000 2.404 7 I HA 0.362 4.532 4.170 0.000 0.000 0.293 7 I C 0.070 176.168 176.117 -0.031 0.000 0.992 7 I CA -0.904 60.377 61.300 -0.032 0.000 1.149 7 I CB 1.619 39.594 38.000 -0.040 0.000 1.315 7 I HN 0.010 nan 8.210 nan 0.000 0.446 8 V N 7.126 127.019 119.914 -0.035 0.000 2.398 8 V HA 0.434 4.554 4.120 0.000 0.000 0.286 8 V C 0.291 176.356 176.094 -0.049 0.000 1.026 8 V CA -0.562 61.717 62.300 -0.036 0.000 0.868 8 V CB 1.929 33.733 31.823 -0.032 0.000 0.982 8 V HN 0.420 nan 8.190 nan 0.000 0.443 9 I N 6.174 126.717 120.570 -0.045 0.000 2.297 9 I HA 0.343 4.513 4.170 0.000 0.000 0.291 9 I C -0.400 175.683 176.117 -0.056 0.000 1.033 9 I CA -0.223 61.044 61.300 -0.055 0.000 1.253 9 I CB 0.967 38.942 38.000 -0.041 0.000 1.396 9 I HN 0.357 nan 8.210 nan 0.000 0.476 10 L N 6.637 127.812 121.223 -0.080 0.000 2.257 10 L HA 0.570 4.911 4.340 0.000 0.000 0.290 10 L C 0.427 177.257 176.870 -0.067 0.000 1.044 10 L CA -0.443 54.353 54.840 -0.072 0.000 0.810 10 L CB 1.262 43.267 42.059 -0.090 0.000 1.193 10 L HN 0.622 nan 8.230 nan 0.000 0.425 11 A N 1.751 124.547 122.820 -0.039 0.000 2.290 11 A HA 0.562 4.882 4.320 0.000 0.000 0.310 11 A C 0.758 178.333 177.584 -0.016 0.000 1.202 11 A CA -0.199 51.823 52.037 -0.025 0.000 0.837 11 A CB 0.714 19.703 19.000 -0.017 0.000 1.139 11 A HN 0.830 nan 8.150 nan 0.000 0.509 12 T N -0.826 113.724 114.554 -0.006 0.000 2.975 12 T HA 0.542 4.892 4.350 0.000 0.000 0.257 12 T C 0.965 175.633 174.700 -0.054 0.000 1.003 12 T CA 1.001 63.094 62.100 -0.011 0.000 0.932 12 T CB -0.064 68.832 68.868 0.048 0.000 1.087 12 T HN 2.439 nan 8.240 nan 0.000 0.512 13 G N 0.079 108.851 108.800 -0.047 0.000 2.295 13 G HA2 0.448 4.408 3.960 0.000 0.000 0.195 13 G HA3 0.448 4.408 3.960 0.000 0.000 0.195 13 G C 0.094 174.962 174.900 -0.053 0.000 1.269 13 G CA -0.092 44.977 45.100 -0.051 0.000 1.170 13 G HN 1.888 nan 8.290 nan 0.000 0.511 14 G N -3.125 105.643 108.800 -0.054 0.000 2.603 14 G HA2 0.327 4.287 3.960 0.000 0.000 0.686 14 G HA3 0.327 4.287 3.960 0.000 0.000 0.686 14 G C 0.716 175.629 174.900 0.021 0.000 1.286 14 G CA 0.640 45.724 45.100 -0.027 0.000 0.871 14 G HN 1.850 nan 8.290 nan 0.000 0.568 15 T N 0.385 114.969 114.554 0.049 0.000 3.007 15 T HA -0.036 4.314 4.350 0.000 0.000 0.270 15 T C 2.410 177.159 174.700 0.081 0.000 1.107 15 T CA 1.415 63.567 62.100 0.087 0.000 1.118 15 T CB -0.152 68.783 68.868 0.111 0.000 0.889 15 T HN 0.587 nan 8.240 nan 0.000 0.506 16 I N 0.822 121.431 120.570 0.066 0.000 2.361 16 I HA -0.130 4.040 4.170 0.000 0.000 0.251 16 I C 1.929 178.072 176.117 0.043 0.000 1.133 16 I CA 1.036 62.369 61.300 0.056 0.000 1.413 16 I CB -0.102 37.930 38.000 0.054 0.000 1.073 16 I HN 0.193 nan 8.210 nan 0.000 0.424 17 A N 0.227 123.070 122.820 0.038 0.000 2.500 17 A HA 0.469 4.789 4.320 0.000 0.000 0.267 17 A C 0.888 178.497 177.584 0.043 0.000 1.290 17 A CA 0.131 52.186 52.037 0.031 0.000 0.928 17 A CB -0.622 18.389 19.000 0.017 0.000 1.066 17 A HN 0.404 nan 8.150 nan 0.000 0.516 18 G N 0.172 109.012 108.800 0.066 0.000 2.507 18 G HA2 0.481 4.441 3.960 0.000 0.000 0.271 18 G HA3 0.481 4.441 3.960 0.000 0.000 0.271 18 G C -0.062 174.893 174.900 0.093 0.000 1.189 18 G CA 0.438 45.603 45.100 0.109 0.000 0.859 18 G HN 0.866 nan 8.290 nan 0.000 0.542 19 S N -0.897 114.874 115.700 0.118 0.000 2.536 19 S HA 0.827 5.297 4.470 0.000 0.000 0.271 19 S C -0.460 174.147 174.600 0.012 0.000 1.134 19 S CA -0.287 57.934 58.200 0.035 0.000 0.897 19 S CB 1.902 65.117 63.200 0.025 0.000 1.094 19 S HN 1.652 nan 8.310 nan 0.000 0.473 20 A N 1.340 124.067 122.820 -0.155 0.000 2.435 20 A HA 0.963 5.283 4.320 0.000 0.000 0.296 20 A C 0.963 178.472 177.584 -0.125 0.000 1.147 20 A CA -0.541 51.349 52.037 -0.245 0.000 0.775 20 A CB 0.795 19.375 19.000 -0.700 0.000 1.340 20 A HN 1.711 nan 8.150 nan 0.000 0.427 21 A N -0.163 122.608 122.820 -0.083 0.000 1.968 21 A HA 0.469 4.790 4.320 0.000 0.000 0.217 21 A C 1.200 178.747 177.584 -0.061 0.000 1.169 21 A CA 1.812 53.821 52.037 -0.047 0.000 0.638 21 A CB -0.430 18.560 19.000 -0.017 0.000 0.812 21 A HN 2.079 nan 8.150 nan 0.000 0.446 22 A N -0.325 122.442 122.820 -0.089 0.000 2.374 22 A HA 0.518 4.838 4.320 0.000 0.000 0.317 22 A C 0.477 177.996 177.584 -0.109 0.000 1.094 22 A CA -0.206 51.784 52.037 -0.079 0.000 0.765 22 A CB 0.679 19.645 19.000 -0.057 0.000 1.268 22 A HN 0.332 nan 8.150 nan 0.000 0.438 23 N N 0.598 119.250 118.700 -0.080 0.000 2.515 23 N HA -0.117 4.623 4.740 0.000 0.000 0.185 23 N C 0.948 176.414 175.510 -0.074 0.000 1.109 23 N CA 1.602 54.604 53.050 -0.080 0.000 0.903 23 N CB -0.652 37.802 38.487 -0.054 0.000 0.969 23 N HN 0.596 nan 8.380 nan 0.000 0.450 24 T N -3.766 110.749 114.554 -0.065 0.000 3.129 24 T HA 0.079 4.429 4.350 0.000 0.000 0.251 24 T C 0.441 175.108 174.700 -0.056 0.000 1.117 24 T CA -0.054 62.018 62.100 -0.047 0.000 1.034 24 T CB -0.196 68.654 68.868 -0.031 0.000 0.968 24 T HN 0.170 nan 8.240 nan 0.000 0.526 25 Q N 1.943 121.680 119.800 -0.105 0.000 2.360 25 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 25 Q C 0.741 176.622 176.000 -0.198 0.000 0.975 25 Q CA -0.269 55.454 55.803 -0.132 0.000 0.912 25 Q CB 1.384 30.003 28.738 -0.197 0.000 1.212 25 Q HN 0.539 nan 8.270 nan 0.000 0.452 26 T N -2.572 111.964 114.554 -0.030 0.000 2.969 26 T HA 0.076 4.426 4.350 0.000 0.000 0.250 26 T C 0.827 175.696 174.700 0.281 0.000 1.021 26 T CA 0.329 62.463 62.100 0.056 0.000 1.003 26 T CB 0.461 69.358 68.868 0.048 0.000 1.040 26 T HN 0.571 nan 8.240 nan 0.000 0.492 27 T N -1.763 112.957 114.554 0.276 0.000 2.896 27 T HA 0.596 4.946 4.350 0.000 0.000 0.297 27 T C 0.521 175.384 174.700 0.272 0.000 1.108 27 T CA -0.171 62.081 62.100 0.254 0.000 1.004 27 T CB 1.266 70.198 68.868 0.107 0.000 1.159 27 T HN 1.077 nan 8.240 nan 0.000 0.499 28 G N 1.910 110.764 108.800 0.091 0.000 2.381 28 G HA2 0.037 3.997 3.960 0.000 0.000 0.281 28 G HA3 0.037 3.997 3.960 0.000 0.000 0.281 28 G C -0.451 174.531 174.900 0.137 0.000 0.984 28 G CA 0.606 45.731 45.100 0.042 0.000 1.339 28 G HN 1.791 nan 8.290 nan 0.000 0.485 29 Y N -3.033 117.265 120.300 -0.004 0.000 2.638 29 Y HA 0.732 5.282 4.550 0.000 0.000 0.335 29 Y C -0.152 175.745 175.900 -0.004 0.000 1.155 29 Y CA -2.049 56.050 58.100 -0.003 0.000 1.046 29 Y CB 0.972 39.431 38.460 -0.002 0.000 1.303 29 Y HN 0.073 nan 8.280 nan 0.000 0.460 30 K N 2.201 122.695 120.400 0.157 0.000 2.228 30 K HA 0.574 4.894 4.320 0.000 0.000 0.284 30 K C -0.228 176.468 176.600 0.161 0.000 1.088 30 K CA -0.089 56.243 56.287 0.074 0.000 0.941 30 K CB 0.541 33.081 32.500 0.067 0.000 1.158 30 K HN 0.740 nan 8.250 nan 0.000 0.438 31 A N 2.528 125.365 122.820 0.029 0.000 2.425 31 A HA 0.465 4.785 4.320 0.000 0.000 0.249 31 A C 0.468 178.109 177.584 0.095 0.000 1.084 31 A CA -0.174 51.936 52.037 0.122 0.000 0.781 31 A CB 0.598 19.566 19.000 -0.053 0.000 1.019 31 A HN 0.733 nan 8.150 nan 0.000 0.490 32 G N -0.010 108.863 108.800 0.122 0.000 2.452 32 G HA2 0.660 4.620 3.960 0.000 0.000 0.324 32 G HA3 0.660 4.620 3.960 0.000 0.000 0.324 32 G C -0.299 174.634 174.900 0.055 0.000 1.214 32 G CA 0.111 45.251 45.100 0.066 0.000 0.947 32 G HN 1.330 nan 8.290 nan 0.000 0.478 33 A N 1.523 124.362 122.820 0.031 0.000 2.306 33 A HA 0.799 5.119 4.320 0.000 0.000 0.314 33 A C -0.220 177.375 177.584 0.017 0.000 1.164 33 A CA -0.461 51.589 52.037 0.022 0.000 0.822 33 A CB 0.703 19.708 19.000 0.008 0.000 1.130 33 A HN 0.647 nan 8.150 nan 0.000 0.496 34 L N 1.920 123.152 121.223 0.016 0.000 2.334 34 L HA 0.596 4.936 4.340 0.000 0.000 0.273 34 L C 1.069 177.943 176.870 0.006 0.000 1.013 34 L CA -0.821 54.026 54.840 0.012 0.000 0.816 34 L CB 1.890 43.957 42.059 0.014 0.000 1.278 34 L HN 0.863 nan 8.230 nan 0.000 0.431 35 G N 0.278 109.080 108.800 0.004 0.000 2.634 35 G HA2 0.264 4.225 3.960 0.000 0.000 0.255 35 G HA3 0.264 4.225 3.960 0.000 0.000 0.255 35 G C 0.868 175.767 174.900 -0.000 0.000 1.205 35 G CA -0.361 44.739 45.100 0.000 0.000 0.884 35 G HN 0.474 nan 8.290 nan 0.000 0.549 36 V N -0.133 119.779 119.914 -0.004 0.000 2.407 36 V HA -0.100 4.021 4.120 0.000 0.000 0.248 36 V C 2.489 178.582 176.094 -0.003 0.000 1.055 36 V CA 2.447 64.744 62.300 -0.005 0.000 1.049 36 V CB -0.365 31.451 31.823 -0.011 0.000 0.662 36 V HN 0.705 nan 8.190 nan 0.000 0.455 37 E N -0.105 120.093 120.200 -0.002 0.000 2.150 37 E HA -0.148 4.203 4.350 0.000 0.000 0.193 37 E C 2.231 178.832 176.600 0.002 0.000 0.985 37 E CA 1.770 58.170 56.400 -0.001 0.000 0.814 37 E CB -0.644 29.055 29.700 -0.001 0.000 0.752 37 E HN 0.659 nan 8.360 nan 0.000 0.466 38 T N 1.826 116.382 114.554 0.003 0.000 2.867 38 T HA -0.046 4.304 4.350 0.000 0.000 0.268 38 T C 2.103 176.807 174.700 0.007 0.000 1.057 38 T CA 0.637 62.740 62.100 0.005 0.000 1.136 38 T CB -0.101 68.770 68.868 0.005 0.000 0.874 38 T HN 0.098 nan 8.240 nan 0.000 0.466 39 L N 0.105 121.333 121.223 0.008 0.000 2.109 39 L HA 0.047 4.387 4.340 0.000 0.000 0.207 39 L C 2.367 179.246 176.870 0.015 0.000 1.086 39 L CA 1.045 55.892 54.840 0.012 0.000 0.760 39 L CB -0.564 41.502 42.059 0.011 0.000 0.910 39 L HN 0.259 nan 8.230 nan 0.000 0.437 40 I N -0.688 119.889 120.570 0.010 0.000 2.202 40 I HA -0.225 3.945 4.170 0.000 0.000 0.242 40 I C 2.561 178.688 176.117 0.016 0.000 1.091 40 I CA 0.916 62.224 61.300 0.013 0.000 1.368 40 I CB -0.297 37.706 38.000 0.006 0.000 1.058 40 I HN 0.296 nan 8.210 nan 0.000 0.410 41 Q N 0.668 120.474 119.800 0.011 0.000 2.291 41 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 41 Q C 2.333 178.340 176.000 0.011 0.000 0.970 41 Q CA 1.375 57.184 55.803 0.010 0.000 0.876 41 Q CB -0.304 28.438 28.738 0.006 0.000 0.935 41 Q HN 0.557 nan 8.270 nan 0.000 0.455 42 A N 0.305 123.132 122.820 0.012 0.000 2.014 42 A HA 0.024 4.344 4.320 0.000 0.000 0.218 42 A C 1.075 178.668 177.584 0.014 0.000 1.163 42 A CA 0.544 52.588 52.037 0.010 0.000 0.652 42 A CB 0.398 19.405 19.000 0.011 0.000 0.808 42 A HN 0.115 nan 8.150 nan 0.000 0.449 43 V N 1.355 121.284 119.914 0.026 0.000 2.276 43 V HA 0.214 4.334 4.120 0.000 0.000 0.268 43 V C -1.948 174.175 176.094 0.049 0.000 1.032 43 V CA -0.931 61.394 62.300 0.042 0.000 0.810 43 V CB 1.224 33.093 31.823 0.077 0.000 1.060 43 V HN 0.284 nan 8.190 nan 0.000 0.446 44 P HA -0.001 nan 4.420 nan 0.000 0.237 44 P C 0.764 178.095 177.300 0.052 0.000 1.178 44 P CA 0.596 63.715 63.100 0.032 0.000 0.766 44 P CB 0.607 32.317 31.700 0.016 0.000 0.876 45 E N -0.306 119.941 120.200 0.078 0.000 2.482 45 E HA 0.038 4.388 4.350 0.000 0.000 0.196 45 E C 1.814 178.552 176.600 0.231 0.000 1.047 45 E CA 0.310 56.792 56.400 0.136 0.000 0.869 45 E CB -0.798 28.946 29.700 0.073 0.000 0.836 45 E HN 0.288 nan 8.360 nan 0.000 0.520 46 L N 0.355 121.675 121.223 0.162 0.000 2.291 46 L HA -0.081 4.259 4.340 0.000 0.000 0.214 46 L C 1.763 178.657 176.870 0.039 0.000 1.120 46 L CA 0.898 55.789 54.840 0.085 0.000 0.799 46 L CB -0.214 41.875 42.059 0.051 0.000 0.925 46 L HN 0.075 nan 8.230 nan 0.000 0.446 47 K N -0.191 120.237 120.400 0.047 0.000 2.283 47 K HA -0.103 4.217 4.320 0.000 0.000 0.202 47 K C 2.025 178.640 176.600 0.026 0.000 1.048 47 K CA 1.691 57.994 56.287 0.027 0.000 0.948 47 K CB -0.181 32.334 32.500 0.025 0.000 0.742 47 K HN 0.431 nan 8.250 nan 0.000 0.458 48 T N -1.419 113.162 114.554 0.046 0.000 3.067 48 T HA 0.094 4.444 4.350 0.000 0.000 0.257 48 T C 1.780 176.490 174.700 0.017 0.000 1.105 48 T CA 0.290 62.415 62.100 0.041 0.000 1.104 48 T CB -0.027 68.884 68.868 0.073 0.000 0.925 48 T HN 0.030 nan 8.240 nan 0.000 0.498 49 L N 0.433 121.651 121.223 -0.008 0.000 2.130 49 L HA 0.586 4.926 4.340 0.000 0.000 0.200 49 L C 1.346 178.186 176.870 -0.050 0.000 1.075 49 L CA 0.532 55.334 54.840 -0.063 0.000 0.768 49 L CB -0.243 41.720 42.059 -0.160 0.000 0.933 49 L HN 0.464 nan 8.230 nan 0.000 0.451 50 A N -1.194 121.603 122.820 -0.038 0.000 2.564 50 A HA 0.489 4.809 4.320 0.000 0.000 0.291 50 A C -1.436 176.137 177.584 -0.020 0.000 1.102 50 A CA -0.731 51.288 52.037 -0.031 0.000 0.660 50 A CB 0.753 19.729 19.000 -0.041 0.000 1.283 50 A HN 0.045 nan 8.150 nan 0.000 0.430 51 N N 1.346 120.036 118.700 -0.017 0.000 2.411 51 N HA 0.383 5.123 4.740 0.000 0.000 0.259 51 N C -0.747 174.754 175.510 -0.015 0.000 1.103 51 N CA 0.035 53.078 53.050 -0.012 0.000 0.954 51 N CB 0.562 39.043 38.487 -0.010 0.000 1.085 51 N HN 0.460 nan 8.380 nan 0.000 0.485 52 I N 1.937 122.500 120.570 -0.012 0.000 2.359 52 I HA 0.305 4.475 4.170 0.000 0.000 0.294 52 I C 0.510 176.620 176.117 -0.012 0.000 0.987 52 I CA -0.397 60.894 61.300 -0.015 0.000 1.225 52 I CB 0.806 38.799 38.000 -0.012 0.000 1.366 52 I HN 0.162 nan 8.210 nan 0.000 0.466 53 K N 3.851 124.241 120.400 -0.016 0.000 2.378 53 K HA 0.692 5.012 4.320 0.000 0.000 0.252 53 K C -0.167 176.423 176.600 -0.018 0.000 0.931 53 K CA -0.634 55.645 56.287 -0.014 0.000 0.794 53 K CB 2.861 35.352 32.500 -0.014 0.000 1.181 53 K HN 0.832 nan 8.250 nan 0.000 0.425 54 G N 1.904 110.695 108.800 -0.015 0.000 2.452 54 G HA2 0.474 4.434 3.960 0.000 0.000 0.324 54 G HA3 0.474 4.434 3.960 0.000 0.000 0.324 54 G C -1.067 173.823 174.900 -0.017 0.000 1.214 54 G CA -0.375 44.714 45.100 -0.017 0.000 0.947 54 G HN 0.527 nan 8.290 nan 0.000 0.478 55 E N 0.413 120.601 120.200 -0.020 0.000 2.272 55 E HA 0.248 4.598 4.350 0.000 0.000 0.269 55 E C -1.123 175.466 176.600 -0.019 0.000 0.877 55 E CA -0.824 55.565 56.400 -0.018 0.000 0.755 55 E CB 2.708 32.397 29.700 -0.019 0.000 1.192 55 E HN 0.361 nan 8.360 nan 0.000 0.422 56 Q N 2.502 122.294 119.800 -0.014 0.000 2.503 56 Q HA 0.165 4.505 4.340 0.000 0.000 0.227 56 Q C -0.020 175.972 176.000 -0.013 0.000 1.109 56 Q CA 0.015 55.809 55.803 -0.014 0.000 0.922 56 Q CB 0.801 29.532 28.738 -0.010 0.000 1.249 56 Q HN 0.483 nan 8.270 nan 0.000 0.530 57 V N 1.734 121.639 119.914 -0.015 0.000 2.379 57 V HA 0.147 4.268 4.120 0.000 0.000 0.245 57 V C 0.688 176.776 176.094 -0.010 0.000 1.044 57 V CA 1.539 63.832 62.300 -0.011 0.000 1.036 57 V CB -0.435 31.382 31.823 -0.011 0.000 0.664 57 V HN 0.747 nan 8.190 nan 0.000 0.453 58 A N -1.480 121.333 122.820 -0.012 0.000 2.588 58 A HA 0.732 5.052 4.320 0.000 0.000 0.290 58 A C -0.332 177.240 177.584 -0.020 0.000 1.136 58 A CA 0.233 52.260 52.037 -0.016 0.000 0.681 58 A CB 1.667 20.657 19.000 -0.017 0.000 1.282 58 A HN -0.010 nan 8.150 nan 0.000 0.421 59 S N 0.431 116.116 115.700 -0.024 0.000 2.472 59 S HA 0.518 4.988 4.470 0.000 0.000 0.191 59 S C -0.625 173.955 174.600 -0.032 0.000 1.244 59 S CA -0.189 57.996 58.200 -0.025 0.000 1.227 59 S CB -1.092 62.099 63.200 -0.016 0.000 1.381 59 S HN 1.127 nan 8.310 nan 0.000 0.394 60 I N -1.050 119.491 120.570 -0.048 0.000 2.934 60 I HA 0.906 5.076 4.170 0.000 0.000 0.306 60 I C 0.427 176.495 176.117 -0.081 0.000 1.110 60 I CA -1.443 59.824 61.300 -0.055 0.000 1.019 60 I CB 1.445 39.414 38.000 -0.052 0.000 1.227 60 I HN 0.251 nan 8.210 nan 0.000 0.434 61 G N 1.445 110.202 108.800 -0.072 0.000 2.442 61 G HA2 0.260 4.220 3.960 0.000 0.000 0.249 61 G HA3 0.260 4.220 3.960 0.000 0.000 0.249 61 G C 0.940 175.778 174.900 -0.104 0.000 1.263 61 G CA 0.077 45.129 45.100 -0.081 0.000 0.846 61 G HN 0.957 nan 8.290 nan 0.000 0.555 62 S N 0.786 116.402 115.700 -0.140 0.000 2.469 62 S HA -0.162 4.308 4.470 0.000 0.000 0.238 62 S C 1.833 176.415 174.600 -0.030 0.000 0.998 62 S CA 1.496 59.607 58.200 -0.148 0.000 0.957 62 S CB -0.120 62.992 63.200 -0.147 0.000 0.764 62 S HN 0.778 nan 8.310 nan 0.000 0.514 63 E N 1.983 122.167 120.200 -0.027 0.000 2.268 63 E HA -0.124 4.226 4.350 0.000 0.000 0.195 63 E C 0.659 177.246 176.600 -0.021 0.000 0.995 63 E CA 0.863 57.254 56.400 -0.015 0.000 0.836 63 E CB -0.590 29.095 29.700 -0.025 0.000 0.763 63 E HN 0.562 nan 8.360 nan 0.000 0.491 64 N N 0.412 119.092 118.700 -0.033 0.000 2.214 64 N HA 0.091 4.831 4.740 0.000 0.000 0.214 64 N C -0.129 175.364 175.510 -0.029 0.000 1.132 64 N CA -0.221 52.811 53.050 -0.031 0.000 0.856 64 N CB 0.199 38.665 38.487 -0.036 0.000 1.020 64 N HN 0.169 nan 8.380 nan 0.000 0.509 65 M N 1.888 121.474 119.600 -0.023 0.000 2.217 65 M HA 0.062 4.542 4.480 0.000 0.000 0.352 65 M C 0.318 176.609 176.300 -0.015 0.000 1.376 65 M CA -0.038 55.257 55.300 -0.009 0.000 1.107 65 M CB 0.272 32.902 32.600 0.049 0.000 1.723 65 M HN 0.117 nan 8.290 nan 0.000 0.461 66 T N 0.942 115.476 114.554 -0.034 0.000 2.940 66 T HA 0.534 4.884 4.350 0.000 0.000 0.288 66 T C 0.962 175.604 174.700 -0.096 0.000 1.045 66 T CA -0.301 61.770 62.100 -0.048 0.000 1.018 66 T CB 1.085 69.931 68.868 -0.035 0.000 1.151 66 T HN 0.721 nan 8.240 nan 0.000 0.529 67 S N 0.098 115.742 115.700 -0.094 0.000 2.423 67 S HA -0.129 4.341 4.470 0.000 0.000 0.231 67 S C 1.160 175.678 174.600 -0.137 0.000 1.014 67 S CA 1.003 59.114 58.200 -0.150 0.000 0.965 67 S CB -0.681 62.492 63.200 -0.045 0.000 0.785 67 S HN 0.720 nan 8.310 nan 0.000 0.495 68 D N 1.657 122.014 120.400 -0.071 0.000 2.144 68 D HA -0.004 4.636 4.640 0.000 0.000 0.200 68 D C 2.060 178.326 176.300 -0.058 0.000 0.978 68 D CA 0.941 54.915 54.000 -0.044 0.000 0.833 68 D CB -0.419 40.368 40.800 -0.022 0.000 0.961 68 D HN 0.372 nan 8.370 nan 0.000 0.470 69 V N 0.983 120.854 119.914 -0.072 0.000 2.548 69 V HA -0.129 3.991 4.120 0.000 0.000 0.249 69 V C 2.535 178.573 176.094 -0.095 0.000 1.055 69 V CA 0.798 63.062 62.300 -0.059 0.000 1.065 69 V CB -0.327 31.473 31.823 -0.039 0.000 0.681 69 V HN 0.192 nan 8.190 nan 0.000 0.462 70 L N -0.756 120.338 121.223 -0.215 0.000 2.141 70 L HA -0.126 4.214 4.340 0.000 0.000 0.209 70 L C 2.348 179.056 176.870 -0.270 0.000 1.094 70 L CA 1.276 55.871 54.840 -0.409 0.000 0.763 70 L CB -0.416 41.029 42.059 -1.023 0.000 0.908 70 L HN 0.316 nan 8.230 nan 0.000 0.437 71 L N -0.862 120.279 121.223 -0.137 0.000 2.056 71 L HA -0.175 4.165 4.340 0.000 0.000 0.207 71 L C 2.603 179.500 176.870 0.045 0.000 1.078 71 L CA 1.435 56.306 54.840 0.051 0.000 0.749 71 L CB -0.782 41.311 42.059 0.057 0.000 0.901 71 L HN 0.229 nan 8.230 nan 0.000 0.433 72 T N 0.154 114.712 114.554 0.006 0.000 2.746 72 T HA -0.186 4.164 4.350 0.000 0.000 0.267 72 T C 1.799 176.510 174.700 0.019 0.000 1.039 72 T CA 1.241 63.348 62.100 0.012 0.000 1.142 72 T CB -0.217 68.650 68.868 -0.001 0.000 0.866 72 T HN 0.098 nan 8.240 nan 0.000 0.444 73 L N 1.014 122.246 121.223 0.015 0.000 2.027 73 L HA 0.060 4.400 4.340 0.000 0.000 0.206 73 L C 2.641 179.550 176.870 0.065 0.000 1.074 73 L CA 1.743 56.601 54.840 0.031 0.000 0.745 73 L CB -1.009 41.073 42.059 0.039 0.000 0.898 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 S N -0.946 114.824 115.700 0.117 0.000 2.382 74 S HA -0.210 4.260 4.470 0.000 0.000 0.228 74 S C 2.057 176.716 174.600 0.098 0.000 1.027 74 S CA 1.492 59.789 58.200 0.162 0.000 0.991 74 S CB -0.194 63.189 63.200 0.305 0.000 0.823 74 S HN 0.510 nan 8.310 nan 0.000 0.469 75 K N 0.223 120.670 120.400 0.080 0.000 2.097 75 K HA -0.023 4.297 4.320 0.000 0.000 0.205 75 K C 2.429 179.049 176.600 0.033 0.000 1.050 75 K CA 1.183 57.500 56.287 0.051 0.000 0.938 75 K CB -0.165 32.361 32.500 0.044 0.000 0.718 75 K HN 0.109 nan 8.250 nan 0.000 0.442 76 R N 1.165 121.681 120.500 0.028 0.000 2.092 76 R HA -0.058 4.282 4.340 0.000 0.000 0.231 76 R C 1.861 178.167 176.300 0.009 0.000 1.119 76 R CA 1.134 57.242 56.100 0.013 0.000 0.970 76 R CB -0.631 29.672 30.300 0.005 0.000 0.864 76 R HN -0.039 nan 8.270 nan 0.000 0.440 77 V N 1.459 121.383 119.914 0.016 0.000 2.295 77 V HA -0.238 3.882 4.120 0.000 0.000 0.246 77 V C 1.759 177.862 176.094 0.015 0.000 1.049 77 V CA 2.093 64.400 62.300 0.011 0.000 1.024 77 V CB -0.616 31.222 31.823 0.025 0.000 0.648 77 V HN 0.375 nan 8.190 nan 0.000 0.447 78 N N -0.011 118.704 118.700 0.025 0.000 2.223 78 N HA -0.149 4.591 4.740 0.000 0.000 0.185 78 N C 1.836 177.353 175.510 0.012 0.000 1.016 78 N CA 1.232 54.294 53.050 0.020 0.000 0.863 78 N CB -0.175 38.327 38.487 0.024 0.000 0.983 78 N HN 0.612 nan 8.380 nan 0.000 0.429 79 E N 0.450 120.657 120.200 0.011 0.000 2.072 79 E HA -0.042 4.308 4.350 0.000 0.000 0.191 79 E C 2.000 178.602 176.600 0.002 0.000 0.985 79 E CA 0.564 56.968 56.400 0.006 0.000 0.801 79 E CB -0.026 29.678 29.700 0.006 0.000 0.750 79 E HN 0.272 nan 8.360 nan 0.000 0.452 80 L N 0.600 121.823 121.223 -0.000 0.000 2.056 80 L HA -0.152 4.188 4.340 0.000 0.000 0.207 80 L C 2.344 179.211 176.870 -0.004 0.000 1.078 80 L CA 0.825 55.662 54.840 -0.005 0.000 0.749 80 L CB -0.240 41.813 42.059 -0.011 0.000 0.901 80 L HN 0.159 nan 8.230 nan 0.000 0.433 81 L N -0.526 120.696 121.223 -0.001 0.000 2.376 81 L HA -0.084 4.256 4.340 0.000 0.000 0.219 81 L C 2.600 179.471 176.870 0.001 0.000 1.133 81 L CA 0.547 55.388 54.840 0.000 0.000 0.816 81 L CB -0.600 41.462 42.059 0.005 0.000 0.933 81 L HN 0.225 nan 8.230 nan 0.000 0.449 82 A N -0.029 122.791 122.820 0.001 0.000 2.067 82 A HA -0.006 4.314 4.320 0.000 0.000 0.217 82 A C 1.238 178.822 177.584 -0.001 0.000 1.156 82 A CA 0.214 52.252 52.037 0.001 0.000 0.683 82 A CB -0.138 18.863 19.000 0.002 0.000 0.808 82 A HN 0.266 nan 8.150 nan 0.000 0.455 83 R N 0.365 120.863 120.500 -0.002 0.000 2.539 83 R HA 0.241 4.581 4.340 0.000 0.000 0.275 83 R C 1.395 177.693 176.300 -0.004 0.000 1.077 83 R CA 0.430 56.528 56.100 -0.003 0.000 1.097 83 R CB 0.656 30.953 30.300 -0.004 0.000 1.018 83 R HN 0.452 nan 8.270 nan 0.000 0.483 84 S N 0.258 115.956 115.700 -0.004 0.000 2.461 84 S HA -0.117 4.353 4.470 0.000 0.000 0.228 84 S C 0.999 175.596 174.600 -0.005 0.000 1.005 84 S CA 0.881 59.079 58.200 -0.004 0.000 0.942 84 S CB -0.025 63.173 63.200 -0.004 0.000 0.776 84 S HN 0.769 nan 8.310 nan 0.000 0.514 85 D N 1.250 121.647 120.400 -0.006 0.000 2.325 85 D HA 0.132 4.772 4.640 0.000 0.000 0.234 85 D C -0.158 176.137 176.300 -0.009 0.000 1.122 85 D CA -0.197 53.799 54.000 -0.007 0.000 0.850 85 D CB -0.041 40.756 40.800 -0.006 0.000 0.921 85 D HN 0.301 nan 8.370 nan 0.000 0.513 86 V N 1.137 121.046 119.914 -0.009 0.000 2.482 86 V HA 0.135 4.255 4.120 0.000 0.000 0.295 86 V C 0.058 176.146 176.094 -0.010 0.000 1.026 86 V CA -0.690 61.603 62.300 -0.011 0.000 0.856 86 V CB 2.053 33.869 31.823 -0.012 0.000 1.001 86 V HN -0.103 nan 8.190 nan 0.000 0.424 87 D N 3.167 123.559 120.400 -0.013 0.000 2.301 87 D HA 0.260 4.900 4.640 0.000 0.000 0.206 87 D C 0.848 177.141 176.300 -0.011 0.000 0.979 87 D CA 1.207 55.200 54.000 -0.011 0.000 0.874 87 D CB 1.421 42.214 40.800 -0.012 0.000 0.968 87 D HN 0.720 nan 8.370 nan 0.000 0.510 88 G N -0.513 108.277 108.800 -0.017 0.000 2.646 88 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 88 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 88 G C -1.804 173.078 174.900 -0.030 0.000 1.445 88 G CA -0.418 44.670 45.100 -0.019 0.000 0.814 88 G HN -0.077 nan 8.290 nan 0.000 0.495 89 V N 0.201 120.091 119.914 -0.038 0.000 2.588 89 V HA 0.596 4.716 4.120 0.000 0.000 0.304 89 V C -0.364 175.674 176.094 -0.094 0.000 1.042 89 V CA -0.700 61.562 62.300 -0.064 0.000 0.877 89 V CB 1.734 33.516 31.823 -0.067 0.000 0.996 89 V HN 0.645 nan 8.190 nan 0.000 0.425 90 V N 6.294 126.145 119.914 -0.106 0.000 2.398 90 V HA 0.521 4.641 4.120 0.000 0.000 0.286 90 V C -0.223 175.755 176.094 -0.193 0.000 1.026 90 V CA -0.371 61.851 62.300 -0.130 0.000 0.868 90 V CB 1.742 33.515 31.823 -0.084 0.000 0.982 90 V HN 0.679 nan 8.190 nan 0.000 0.443 91 I N 4.543 124.920 120.570 -0.322 0.000 2.390 91 I HA 0.276 4.446 4.170 0.000 0.000 0.283 91 I C 0.533 176.516 176.117 -0.223 0.000 1.016 91 I CA -0.375 60.680 61.300 -0.409 0.000 1.151 91 I CB 1.890 39.321 38.000 -0.949 0.000 1.293 91 I HN 0.680 nan 8.210 nan 0.000 0.458 92 T N 2.519 117.023 114.554 -0.084 0.000 2.814 92 T HA 0.274 4.625 4.350 0.000 0.000 0.297 92 T C -0.326 174.436 174.700 0.103 0.000 0.956 92 T CA -0.136 61.972 62.100 0.014 0.000 1.123 92 T CB 0.850 69.721 68.868 0.005 0.000 0.902 92 T HN 0.545 nan 8.240 nan 0.000 0.528 93 H N 1.111 120.208 119.070 0.045 0.000 2.977 93 H HA 0.536 5.092 4.556 0.000 0.000 0.350 93 H C 0.267 175.652 175.328 0.094 0.000 1.238 93 H CA -0.520 55.589 56.048 0.102 0.000 1.124 93 H CB 1.947 31.861 29.762 0.253 0.000 1.866 93 H HN 0.933 nan 8.280 nan 0.000 0.550 94 G N -0.457 108.261 108.800 -0.136 0.000 2.562 94 G HA2 0.214 4.175 3.960 0.000 0.000 0.275 94 G HA3 0.214 4.175 3.960 0.000 0.000 0.275 94 G C 1.007 176.059 174.900 0.254 0.000 1.196 94 G CA 0.257 45.373 45.100 0.028 0.000 0.908 94 G HN 0.646 nan 8.290 nan 0.000 0.524 95 T N -2.525 112.176 114.554 0.244 0.000 3.054 95 T HA -0.003 4.348 4.350 0.000 0.000 0.259 95 T C 1.368 176.269 174.700 0.335 0.000 1.092 95 T CA 1.174 63.520 62.100 0.409 0.000 1.121 95 T CB 0.021 69.154 68.868 0.442 0.000 0.912 95 T HN 0.292 nan 8.240 nan 0.000 0.489 96 D N 2.823 123.332 120.400 0.183 0.000 2.149 96 D HA -0.059 4.581 4.640 0.000 0.000 0.198 96 D C 1.715 178.092 176.300 0.127 0.000 0.990 96 D CA 1.949 56.015 54.000 0.110 0.000 0.839 96 D CB -0.351 40.480 40.800 0.051 0.000 0.948 96 D HN 0.711 nan 8.370 nan 0.000 0.460 97 T N -1.764 112.899 114.554 0.183 0.000 3.355 97 T HA 0.224 4.574 4.350 0.000 0.000 0.276 97 T C 0.970 175.799 174.700 0.216 0.000 1.003 97 T CA -0.426 61.782 62.100 0.179 0.000 0.943 97 T CB -0.206 68.750 68.868 0.146 0.000 1.158 97 T HN -0.131 nan 8.240 nan 0.000 0.513 98 L N 1.184 122.558 121.223 0.252 0.000 2.610 98 L HA 0.290 4.630 4.340 0.000 0.000 0.232 98 L C 1.067 177.974 176.870 0.061 0.000 1.149 98 L CA 0.989 55.893 54.840 0.107 0.000 0.872 98 L CB -0.364 41.795 42.059 0.168 0.000 0.992 98 L HN 0.166 nan 8.230 nan 0.000 0.447 99 D N -0.724 119.749 120.400 0.122 0.000 2.162 99 D HA -0.102 4.538 4.640 0.000 0.000 0.203 99 D C 1.838 178.147 176.300 0.015 0.000 0.967 99 D CA 0.912 54.959 54.000 0.078 0.000 0.840 99 D CB 0.350 41.194 40.800 0.074 0.000 0.972 99 D HN 0.365 nan 8.370 nan 0.000 0.482 100 E N 0.144 120.352 120.200 0.014 0.000 2.038 100 E HA 0.049 4.399 4.350 0.000 0.000 0.190 100 E C 2.183 178.764 176.600 -0.031 0.000 0.967 100 E CA 0.623 57.044 56.400 0.035 0.000 0.816 100 E CB -0.189 29.541 29.700 0.051 0.000 0.784 100 E HN -0.080 nan 8.360 nan 0.000 0.456 101 S N 1.444 117.040 115.700 -0.174 0.000 2.378 101 S HA -0.161 4.309 4.470 0.000 0.000 0.229 101 S C -0.891 173.367 174.600 -0.571 0.000 1.052 101 S CA 2.006 60.004 58.200 -0.336 0.000 1.084 101 S CB -1.350 61.548 63.200 -0.503 0.000 0.950 101 S HN 0.172 nan 8.310 nan 0.000 0.440 102 P HA -0.070 nan 4.420 nan 0.000 0.217 102 P C 1.169 178.311 177.300 -0.262 0.000 1.150 102 P CA 0.847 63.353 63.100 -0.989 0.000 0.832 102 P CB -0.061 31.128 31.700 -0.851 0.000 0.787 103 Y N -0.987 119.164 120.300 -0.248 0.000 2.373 103 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 103 Y C 2.096 177.942 175.900 -0.089 0.000 1.129 103 Y CA 0.822 58.836 58.100 -0.143 0.000 1.226 103 Y CB -0.910 37.475 38.460 -0.126 0.000 1.000 103 Y HN -0.168 nan 8.280 nan 0.000 0.549 104 F N -0.239 119.574 119.950 -0.229 0.000 2.102 104 F HA -0.208 4.319 4.527 0.000 0.000 0.298 104 F C 1.679 177.351 175.800 -0.214 0.000 1.105 104 F CA 1.617 59.469 58.000 -0.247 0.000 1.239 104 F CB -0.418 38.503 39.000 -0.131 0.000 0.991 104 F HN 0.013 nan 8.300 nan 0.000 0.474 105 L N 0.371 121.670 121.223 0.126 0.000 2.376 105 L HA -0.106 4.234 4.340 0.000 0.000 0.219 105 L C 1.851 178.711 176.870 -0.017 0.000 1.133 105 L CA 1.079 55.986 54.840 0.112 0.000 0.816 105 L CB -1.278 40.950 42.059 0.282 0.000 0.933 105 L HN 0.161 nan 8.230 nan 0.000 0.449 106 N N -0.537 118.099 118.700 -0.106 0.000 2.381 106 N HA -0.103 4.637 4.740 0.000 0.000 0.182 106 N C 1.416 176.853 175.510 -0.121 0.000 1.025 106 N CA 1.090 54.080 53.050 -0.100 0.000 0.888 106 N CB 0.104 38.522 38.487 -0.115 0.000 0.965 106 N HN 0.337 nan 8.380 nan 0.000 0.438 107 L N -1.688 119.368 121.223 -0.278 0.000 2.609 107 L HA 0.229 4.569 4.340 0.000 0.000 0.230 107 L C 1.480 178.254 176.870 -0.159 0.000 1.087 107 L CA 0.745 55.449 54.840 -0.225 0.000 0.874 107 L CB 0.178 41.902 42.059 -0.558 0.000 1.114 107 L HN 0.193 nan 8.230 nan 0.000 0.488 108 T N -4.275 110.157 114.554 -0.204 0.000 2.971 108 T HA 0.198 4.548 4.350 0.000 0.000 0.252 108 T C 0.656 175.336 174.700 -0.033 0.000 1.022 108 T CA -0.086 61.927 62.100 -0.145 0.000 0.980 108 T CB 0.065 68.782 68.868 -0.252 0.000 1.044 108 T HN -0.104 nan 8.240 nan 0.000 0.501 109 V N 3.343 123.257 119.914 0.001 0.000 2.470 109 V HA 0.254 4.374 4.120 0.000 0.000 0.276 109 V C 0.562 176.671 176.094 0.025 0.000 1.040 109 V CA -0.291 62.027 62.300 0.031 0.000 1.008 109 V CB 0.785 32.641 31.823 0.054 0.000 0.990 109 V HN 0.304 nan 8.190 nan 0.000 0.477 110 K N 3.304 123.714 120.400 0.018 0.000 2.994 110 K HA 0.332 4.652 4.320 0.000 0.000 0.231 110 K C 0.064 176.671 176.600 0.012 0.000 1.174 110 K CA 0.137 56.430 56.287 0.010 0.000 1.221 110 K CB 0.688 33.189 32.500 0.002 0.000 1.166 110 K HN 0.596 nan 8.250 nan 0.000 0.453 111 S N -0.186 115.527 115.700 0.021 0.000 2.556 111 S HA 0.272 4.742 4.470 0.000 0.000 0.271 111 S C -0.313 174.306 174.600 0.031 0.000 1.135 111 S CA -0.576 57.636 58.200 0.019 0.000 0.858 111 S CB 1.403 64.612 63.200 0.016 0.000 1.114 111 S HN 0.111 nan 8.310 nan 0.000 0.468 112 D N 1.634 122.048 120.400 0.024 0.000 2.348 112 D HA 0.125 4.765 4.640 0.000 0.000 0.211 112 D C 0.012 176.326 176.300 0.024 0.000 0.998 112 D CA 0.556 54.576 54.000 0.032 0.000 0.873 112 D CB 0.211 41.023 40.800 0.019 0.000 0.925 112 D HN 0.461 nan 8.370 nan 0.000 0.524 113 K N 1.776 122.186 120.400 0.016 0.000 2.448 113 K HA 0.110 4.430 4.320 0.000 0.000 0.278 113 K C -2.460 174.149 176.600 0.014 0.000 1.009 113 K CA -1.237 55.056 56.287 0.010 0.000 0.995 113 K CB 0.209 32.712 32.500 0.005 0.000 0.917 113 K HN -0.099 nan 8.250 nan 0.000 0.481 114 P HA -0.024 nan 4.420 nan 0.000 0.266 114 P C -0.953 176.355 177.300 0.014 0.000 1.215 114 P CA -0.044 63.066 63.100 0.016 0.000 0.763 114 P CB 0.505 32.216 31.700 0.019 0.000 0.806 115 V N 5.702 125.635 119.914 0.031 0.000 2.313 115 V HA 0.196 4.316 4.120 0.000 0.000 0.278 115 V C 0.095 176.228 176.094 0.065 0.000 1.017 115 V CA -0.509 61.810 62.300 0.031 0.000 0.823 115 V CB 1.654 33.522 31.823 0.076 0.000 1.010 115 V HN 0.208 nan 8.190 nan 0.000 0.443 116 V N 5.794 125.710 119.914 0.003 0.000 2.334 116 V HA 0.453 4.573 4.120 0.000 0.000 0.281 116 V C -0.273 175.813 176.094 -0.014 0.000 1.016 116 V CA -0.531 61.791 62.300 0.038 0.000 0.832 116 V CB 1.107 32.937 31.823 0.013 0.000 0.999 116 V HN 0.601 nan 8.190 nan 0.000 0.439 117 F N 3.804 123.726 119.950 -0.048 0.000 2.429 117 F HA 0.563 5.090 4.527 0.000 0.000 0.348 117 F C 0.326 176.082 175.800 -0.074 0.000 1.109 117 F CA 0.143 58.103 58.000 -0.067 0.000 1.232 117 F CB 1.567 40.496 39.000 -0.118 0.000 1.157 117 F HN 0.306 nan 8.300 nan 0.000 0.564 118 V N 2.764 122.728 119.914 0.084 0.000 2.925 118 V HA 0.937 5.057 4.120 0.000 0.000 0.311 118 V C -1.148 174.983 176.094 0.062 0.000 1.104 118 V CA -0.356 61.965 62.300 0.035 0.000 0.954 118 V CB 1.713 33.541 31.823 0.009 0.000 1.022 118 V HN 1.008 nan 8.190 nan 0.000 0.427 119 A N 4.162 127.001 122.820 0.031 0.000 2.533 119 A HA 1.091 5.411 4.320 0.000 0.000 0.293 119 A C -0.863 176.767 177.584 0.076 0.000 1.228 119 A CA -0.251 51.828 52.037 0.071 0.000 0.689 119 A CB 1.714 20.766 19.000 0.087 0.000 1.303 119 A HN 2.323 nan 8.150 nan 0.000 0.444 120 A N -0.576 122.308 122.820 0.107 0.000 2.520 120 A HA 0.605 4.925 4.320 0.000 0.000 0.298 120 A C -0.020 177.643 177.584 0.131 0.000 1.051 120 A CA -0.434 51.667 52.037 0.108 0.000 0.690 120 A CB 0.981 20.028 19.000 0.079 0.000 1.281 120 A HN 0.690 nan 8.150 nan 0.000 0.402 121 M N 0.459 120.138 119.600 0.131 0.000 2.476 121 M HA 0.131 4.611 4.480 0.000 0.000 0.262 121 M C 0.671 177.032 176.300 0.101 0.000 1.111 121 M CA 1.151 56.525 55.300 0.124 0.000 1.127 121 M CB -0.622 32.048 32.600 0.117 0.000 1.376 121 M HN 0.690 nan 8.290 nan 0.000 0.465 122 R N 0.728 121.279 120.500 0.085 0.000 2.589 122 R HA 0.413 4.753 4.340 0.000 0.000 0.293 122 R C -2.367 173.972 176.300 0.064 0.000 0.963 122 R CA -1.751 54.390 56.100 0.068 0.000 0.905 122 R CB 1.131 31.454 30.300 0.039 0.000 1.144 122 R HN -0.051 nan 8.270 nan 0.000 0.459 123 P HA -0.014 nan 4.420 nan 0.000 0.272 123 P C 0.008 177.312 177.300 0.006 0.000 1.223 123 P CA 0.077 63.203 63.100 0.043 0.000 0.784 123 P CB 0.830 32.525 31.700 -0.007 0.000 0.923 124 A N 2.491 125.319 122.820 0.013 0.000 2.032 124 A HA -0.189 4.131 4.320 0.000 0.000 0.221 124 A C 1.918 179.492 177.584 -0.016 0.000 1.165 124 A CA 2.524 54.563 52.037 0.004 0.000 0.645 124 A CB -1.902 17.104 19.000 0.010 0.000 0.807 124 A HN 0.688 nan 8.150 nan 0.000 0.453 125 T N -2.425 112.107 114.554 -0.037 0.000 3.043 125 T HA 0.454 4.804 4.350 0.000 0.000 0.263 125 T C 0.963 175.625 174.700 -0.064 0.000 1.094 125 T CA 0.513 62.581 62.100 -0.054 0.000 1.127 125 T CB -0.540 68.282 68.868 -0.076 0.000 0.905 125 T HN 0.673 nan 8.240 nan 0.000 0.490 126 A N 1.471 124.250 122.820 -0.069 0.000 2.406 126 A HA 0.536 4.856 4.320 0.000 0.000 0.243 126 A C 0.405 177.967 177.584 -0.037 0.000 1.082 126 A CA -0.645 51.353 52.037 -0.064 0.000 0.786 126 A CB -0.295 18.669 19.000 -0.060 0.000 1.029 126 A HN 0.567 nan 8.150 nan 0.000 0.495 127 I N 1.201 121.750 120.570 -0.034 0.000 2.668 127 I HA 0.013 4.183 4.170 0.000 0.000 0.285 127 I C 0.705 176.814 176.117 -0.014 0.000 1.168 127 I CA 0.684 61.970 61.300 -0.023 0.000 1.424 127 I CB 0.095 38.082 38.000 -0.021 0.000 1.377 127 I HN 0.773 nan 8.210 nan 0.000 0.560 128 S N 3.767 119.460 115.700 -0.011 0.000 3.682 128 S HA -0.184 4.286 4.470 0.000 0.000 0.354 128 S C 0.430 175.031 174.600 0.001 0.000 1.034 128 S CA 0.342 58.539 58.200 -0.006 0.000 1.084 128 S CB -1.216 61.982 63.200 -0.003 0.000 0.903 128 S HN 0.916 nan 8.310 nan 0.000 0.470 129 A N 1.496 124.316 122.820 -0.001 0.000 2.548 129 A HA 0.322 4.642 4.320 0.000 0.000 0.247 129 A C 1.339 178.934 177.584 0.017 0.000 1.067 129 A CA 0.338 52.380 52.037 0.009 0.000 0.757 129 A CB 0.236 19.238 19.000 0.004 0.000 0.996 129 A HN 0.586 nan 8.150 nan 0.000 0.504 130 D N 3.197 123.615 120.400 0.030 0.000 2.317 130 D HA -0.061 4.579 4.640 0.000 0.000 0.211 130 D C 1.522 177.846 176.300 0.041 0.000 0.966 130 D CA 1.081 55.103 54.000 0.037 0.000 0.876 130 D CB -0.759 40.072 40.800 0.051 0.000 0.927 130 D HN 0.550 nan 8.370 nan 0.000 0.519 131 G N 2.186 111.011 108.800 0.041 0.000 2.553 131 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 131 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 131 G C -0.529 174.397 174.900 0.043 0.000 1.195 131 G CA 1.089 46.214 45.100 0.043 0.000 0.779 131 G HN 0.344 nan 8.290 nan 0.000 0.577 132 P HA -0.140 nan 4.420 nan 0.000 0.215 132 P C 1.993 179.331 177.300 0.062 0.000 1.157 132 P CA 1.563 64.686 63.100 0.039 0.000 0.874 132 P CB -0.119 31.590 31.700 0.015 0.000 0.790 133 M N -0.877 118.750 119.600 0.046 0.000 2.200 133 M HA -0.059 4.421 4.480 0.000 0.000 0.265 133 M C 1.423 177.786 176.300 0.104 0.000 1.066 133 M CA 1.716 57.055 55.300 0.065 0.000 1.127 133 M CB -1.172 31.443 32.600 0.024 0.000 1.379 133 M HN -0.232 nan 8.290 nan 0.000 0.420 134 N N 0.303 119.045 118.700 0.069 0.000 2.120 134 N HA -0.143 4.597 4.740 0.000 0.000 0.188 134 N C 1.622 177.166 175.510 0.057 0.000 1.024 134 N CA 1.438 54.521 53.050 0.055 0.000 0.852 134 N CB -0.700 37.813 38.487 0.043 0.000 1.003 134 N HN 0.355 nan 8.380 nan 0.000 0.424 135 L N -0.044 121.218 121.223 0.066 0.000 2.056 135 L HA -0.099 4.241 4.340 0.000 0.000 0.207 135 L C 2.109 179.019 176.870 0.066 0.000 1.078 135 L CA 1.446 56.317 54.840 0.052 0.000 0.749 135 L CB -0.926 41.163 42.059 0.051 0.000 0.901 135 L HN 0.185 nan 8.230 nan 0.000 0.433 136 Y N -0.044 120.251 120.300 -0.008 0.000 2.181 136 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 136 Y C 2.254 178.146 175.900 -0.013 0.000 1.146 136 Y CA 1.949 60.043 58.100 -0.010 0.000 1.164 136 Y CB -0.666 37.789 38.460 -0.009 0.000 0.982 136 Y HN 0.205 nan 8.280 nan 0.000 0.515 137 G N -0.332 108.523 108.800 0.091 0.000 2.422 137 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 137 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 137 G C 1.777 176.637 174.900 -0.066 0.000 1.146 137 G CA 0.855 45.956 45.100 0.002 0.000 0.769 137 G HN 0.595 nan 8.290 nan 0.000 0.547 138 A N 0.131 122.927 122.820 -0.040 0.000 1.898 138 A HA 0.103 4.423 4.320 0.000 0.000 0.216 138 A C 2.584 180.125 177.584 -0.072 0.000 1.181 138 A CA 1.761 53.773 52.037 -0.041 0.000 0.620 138 A CB -0.587 18.399 19.000 -0.023 0.000 0.819 138 A HN 0.244 nan 8.150 nan 0.000 0.442 139 V N 0.266 120.115 119.914 -0.108 0.000 2.427 139 V HA -0.237 3.883 4.120 0.000 0.000 0.248 139 V C 2.515 178.510 176.094 -0.166 0.000 1.051 139 V CA 2.263 64.486 62.300 -0.128 0.000 1.048 139 V CB -0.614 31.128 31.823 -0.134 0.000 0.666 139 V HN 0.669 nan 8.190 nan 0.000 0.456 140 K N 0.009 120.254 120.400 -0.258 0.000 2.057 140 K HA -0.158 4.162 4.320 0.000 0.000 0.207 140 K C 2.070 178.596 176.600 -0.124 0.000 1.049 140 K CA 1.601 57.739 56.287 -0.250 0.000 0.931 140 K CB -0.139 32.154 32.500 -0.344 0.000 0.714 140 K HN 0.338 nan 8.250 nan 0.000 0.440 141 V N 1.169 121.031 119.914 -0.085 0.000 2.307 141 V HA -0.216 3.905 4.120 0.000 0.000 0.245 141 V C 2.410 178.512 176.094 0.013 0.000 1.045 141 V CA 1.976 64.270 62.300 -0.010 0.000 1.024 141 V CB -0.599 31.234 31.823 0.016 0.000 0.651 141 V HN 0.483 nan 8.190 nan 0.000 0.449 142 A N -0.226 122.584 122.820 -0.017 0.000 1.969 142 A HA -0.006 4.314 4.320 0.000 0.000 0.218 142 A C 2.284 179.856 177.584 -0.021 0.000 1.169 142 A CA 1.791 53.820 52.037 -0.015 0.000 0.635 142 A CB -0.525 18.456 19.000 -0.032 0.000 0.810 142 A HN 0.567 nan 8.150 nan 0.000 0.445 143 A N -0.825 121.971 122.820 -0.040 0.000 2.123 143 A HA 0.085 4.405 4.320 0.000 0.000 0.214 143 A C 0.895 178.465 177.584 -0.023 0.000 1.152 143 A CA 0.605 52.618 52.037 -0.039 0.000 0.728 143 A CB -0.188 18.774 19.000 -0.063 0.000 0.814 143 A HN 0.397 nan 8.150 nan 0.000 0.464 144 D N 0.153 120.548 120.400 -0.009 0.000 2.348 144 D HA 0.184 4.824 4.640 0.000 0.000 0.253 144 D C 0.720 177.036 176.300 0.026 0.000 1.161 144 D CA 0.059 54.067 54.000 0.013 0.000 0.876 144 D CB 0.920 41.745 40.800 0.042 0.000 1.160 144 D HN 0.200 nan 8.370 nan 0.000 0.459 145 K N 2.585 122.994 120.400 0.015 0.000 2.288 145 K HA -0.112 4.208 4.320 0.000 0.000 0.201 145 K C 1.266 177.871 176.600 0.009 0.000 1.048 145 K CA 0.312 56.604 56.287 0.009 0.000 0.956 145 K CB 0.148 32.649 32.500 0.002 0.000 0.746 145 K HN 0.258 nan 8.250 nan 0.000 0.461 146 N N 0.615 119.333 118.700 0.030 0.000 2.512 146 N HA -0.048 4.692 4.740 0.000 0.000 0.183 146 N C 0.859 176.340 175.510 -0.048 0.000 1.073 146 N CA 0.747 53.807 53.050 0.018 0.000 0.911 146 N CB 0.113 38.649 38.487 0.082 0.000 0.964 146 N HN -0.073 nan 8.380 nan 0.000 0.447 147 S N -0.278 115.433 115.700 0.018 0.000 2.562 147 S HA 0.139 4.609 4.470 0.000 0.000 0.221 147 S C 0.549 175.105 174.600 -0.074 0.000 0.975 147 S CA -0.044 58.141 58.200 -0.026 0.000 0.918 147 S CB 0.164 63.444 63.200 0.133 0.000 0.772 147 S HN 0.305 nan 8.310 nan 0.000 0.531 148 R N 0.687 121.156 120.500 -0.051 0.000 2.643 148 R HA 0.340 4.680 4.340 0.000 0.000 0.270 148 R C 1.257 177.536 176.300 -0.036 0.000 1.061 148 R CA 0.609 56.691 56.100 -0.029 0.000 1.107 148 R CB -0.006 30.286 30.300 -0.014 0.000 0.999 148 R HN 0.266 nan 8.270 nan 0.000 0.460 149 G N 1.711 110.519 108.800 0.013 0.000 2.249 149 G HA2 -0.337 3.623 3.960 0.000 0.000 0.273 149 G HA3 -0.337 3.623 3.960 0.000 0.000 0.273 149 G C 0.509 175.465 174.900 0.093 0.000 1.036 149 G CA 0.508 45.656 45.100 0.080 0.000 0.824 149 G HN 0.676 nan 8.290 nan 0.000 0.504 150 R N -0.384 120.091 120.500 -0.041 0.000 2.437 150 R HA 0.461 4.801 4.340 0.000 0.000 0.257 150 R C 1.425 177.480 176.300 -0.407 0.000 0.927 150 R CA 0.383 56.378 56.100 -0.176 0.000 1.078 150 R CB 0.649 30.823 30.300 -0.210 0.000 1.161 150 R HN 1.460 nan 8.270 nan 0.000 0.529 151 G N 0.836 109.355 108.800 -0.468 0.000 2.757 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.638 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.638 151 G C -0.419 174.391 174.900 -0.150 0.000 1.344 151 G CA -0.811 43.991 45.100 -0.498 0.000 0.855 151 G HN -0.007 nan 8.290 nan 0.000 0.537 152 V N 0.905 120.777 119.914 -0.070 0.000 2.585 152 V HA 0.398 4.518 4.120 0.000 0.000 0.296 152 V C 1.126 177.240 176.094 0.034 0.000 1.035 152 V CA 0.342 62.661 62.300 0.032 0.000 1.084 152 V CB 0.627 32.496 31.823 0.077 0.000 0.953 152 V HN 0.632 nan 8.190 nan 0.000 0.483 153 L N 5.488 126.764 121.223 0.089 0.000 2.334 153 L HA 0.692 5.032 4.340 0.000 0.000 0.272 153 L C -0.572 176.368 176.870 0.115 0.000 1.020 153 L CA -0.799 54.098 54.840 0.094 0.000 0.812 153 L CB 1.915 44.038 42.059 0.106 0.000 1.264 153 L HN 0.299 nan 8.230 nan 0.000 0.439 154 V N 2.842 122.802 119.914 0.077 0.000 2.443 154 V HA 0.362 4.482 4.120 0.000 0.000 0.293 154 V C -0.380 175.715 176.094 0.002 0.000 1.021 154 V CA -0.562 61.753 62.300 0.025 0.000 0.848 154 V CB 2.055 33.838 31.823 -0.067 0.000 0.998 154 V HN 0.423 nan 8.190 nan 0.000 0.424 155 V N 7.156 127.062 119.914 -0.014 0.000 2.350 155 V HA 0.639 4.759 4.120 0.000 0.000 0.285 155 V C -0.530 175.538 176.094 -0.044 0.000 1.014 155 V CA -0.290 61.997 62.300 -0.023 0.000 0.831 155 V CB 1.360 33.179 31.823 -0.006 0.000 1.000 155 V HN 0.664 nan 8.190 nan 0.000 0.433 156 L N 3.528 124.726 121.223 -0.042 0.000 2.466 156 L HA 0.566 4.906 4.340 0.000 0.000 0.258 156 L C 0.238 177.113 176.870 0.009 0.000 0.973 156 L CA -0.538 54.301 54.840 -0.002 0.000 0.826 156 L CB 1.869 43.940 42.059 0.021 0.000 1.372 156 L HN 0.564 nan 8.230 nan 0.000 0.409 157 N N 1.989 120.704 118.700 0.025 0.000 2.727 157 N HA -0.222 4.518 4.740 0.000 0.000 0.249 157 N C -0.348 175.134 175.510 -0.047 0.000 1.048 157 N CA 1.186 54.241 53.050 0.009 0.000 0.714 157 N CB -0.838 37.673 38.487 0.041 0.000 0.959 157 N HN 0.804 nan 8.380 nan 0.000 0.544 158 D N -2.797 117.577 120.400 -0.043 0.000 3.059 158 D HA -0.227 4.413 4.640 0.000 0.000 0.220 158 D C -0.484 175.729 176.300 -0.145 0.000 1.169 158 D CA 1.058 55.021 54.000 -0.063 0.000 0.902 158 D CB -0.553 40.220 40.800 -0.044 0.000 1.116 158 D HN 0.514 nan 8.370 nan 0.000 0.417 159 R N 0.056 120.432 120.500 -0.208 0.000 2.711 159 R HA 0.696 5.036 4.340 0.000 0.000 0.284 159 R C 0.396 176.592 176.300 -0.174 0.000 0.968 159 R CA -0.749 55.120 56.100 -0.384 0.000 0.924 159 R CB 1.163 30.942 30.300 -0.870 0.000 1.162 159 R HN 0.053 nan 8.270 nan 0.000 0.465 160 I N 1.280 121.799 120.570 -0.085 0.000 2.405 160 I HA 0.350 4.520 4.170 0.000 0.000 0.280 160 I C 0.622 176.874 176.117 0.226 0.000 1.027 160 I CA -0.564 60.777 61.300 0.068 0.000 1.161 160 I CB 1.868 39.911 38.000 0.071 0.000 1.300 160 I HN 0.549 nan 8.210 nan 0.000 0.463 161 G N 3.105 112.054 108.800 0.249 0.000 2.410 161 G HA2 0.415 4.375 3.960 0.000 0.000 0.330 161 G HA3 0.415 4.375 3.960 0.000 0.000 0.330 161 G C -0.550 174.468 174.900 0.198 0.000 1.142 161 G CA -0.384 44.913 45.100 0.327 0.000 0.902 161 G HN 0.454 nan 8.290 nan 0.000 0.491 162 S N -0.000 115.818 115.700 0.197 0.000 2.565 162 S HA 0.401 4.871 4.470 0.000 0.000 0.276 162 S C 1.658 176.266 174.600 0.013 0.000 1.326 162 S CA 0.159 58.405 58.200 0.077 0.000 1.045 162 S CB 1.017 64.247 63.200 0.050 0.000 0.918 162 S HN 1.058 nan 8.310 nan 0.000 0.505 163 A N 4.436 127.236 122.820 -0.033 0.000 2.070 163 A HA -0.048 4.273 4.320 0.000 0.000 0.220 163 A C 2.038 179.611 177.584 -0.018 0.000 1.159 163 A CA 1.558 53.581 52.037 -0.022 0.000 0.656 163 A CB -0.474 18.517 19.000 -0.015 0.000 0.800 163 A HN 0.827 nan 8.150 nan 0.000 0.453 164 R N -1.392 119.003 120.500 -0.175 0.000 2.153 164 R HA 0.067 4.407 4.340 0.000 0.000 0.218 164 R C 0.860 176.851 176.300 -0.515 0.000 1.072 164 R CA 1.614 57.456 56.100 -0.431 0.000 0.990 164 R CB -0.441 29.454 30.300 -0.674 0.000 0.889 164 R HN 0.462 nan 8.270 nan 0.000 0.452 165 F N -1.299 118.635 119.950 -0.027 0.000 2.592 165 F HA 0.363 4.890 4.527 0.000 0.000 0.280 165 F C 0.644 176.436 175.800 -0.013 0.000 1.083 165 F CA -1.037 56.941 58.000 -0.035 0.000 1.365 165 F CB -0.448 38.538 39.000 -0.024 0.000 1.100 165 F HN -0.178 nan 8.300 nan 0.000 0.633 166 I N 1.444 122.136 120.570 0.204 0.000 2.648 166 I HA 0.236 4.406 4.170 0.000 0.000 0.284 166 I C 0.419 176.669 176.117 0.222 0.000 1.153 166 I CA 0.160 61.590 61.300 0.217 0.000 1.426 166 I CB 0.245 38.394 38.000 0.250 0.000 1.381 166 I HN 0.218 nan 8.210 nan 0.000 0.571 167 S N 5.826 121.679 115.700 0.255 0.000 2.570 167 S HA 0.440 4.911 4.470 0.000 0.000 0.270 167 S C -0.725 173.857 174.600 -0.029 0.000 1.149 167 S CA -1.182 57.131 58.200 0.188 0.000 0.837 167 S CB 1.054 64.292 63.200 0.064 0.000 1.124 167 S HN 0.594 nan 8.310 nan 0.000 0.465 168 K N 1.507 121.723 120.400 -0.307 0.000 2.336 168 K HA 0.214 4.534 4.320 0.000 0.000 0.290 168 K C 1.195 177.605 176.600 -0.318 0.000 1.067 168 K CA 0.452 56.292 56.287 -0.745 0.000 0.962 168 K CB -0.010 32.117 32.500 -0.622 0.000 1.008 168 K HN 0.813 nan 8.250 nan 0.000 0.467 169 T N 0.526 114.925 114.554 -0.257 0.000 3.065 169 T HA 0.032 4.382 4.350 0.000 0.000 0.252 169 T C 0.542 175.178 174.700 -0.108 0.000 1.099 169 T CA -0.086 61.938 62.100 -0.126 0.000 1.063 169 T CB 0.062 68.886 68.868 -0.073 0.000 0.948 169 T HN 0.408 nan 8.240 nan 0.000 0.506 170 N N -0.183 118.433 118.700 -0.141 0.000 2.225 170 N HA 0.561 5.301 4.740 0.000 0.000 0.298 170 N C 0.891 176.340 175.510 -0.103 0.000 1.076 170 N CA 0.083 53.076 53.050 -0.095 0.000 0.792 170 N CB 2.193 40.641 38.487 -0.065 0.000 1.498 170 N HN 0.081 nan 8.380 nan 0.000 0.474 171 A N 1.778 124.557 122.820 -0.068 0.000 1.969 171 A HA -0.012 4.308 4.320 0.000 0.000 0.218 171 A C 1.095 178.657 177.584 -0.038 0.000 1.169 171 A CA 1.592 53.596 52.037 -0.055 0.000 0.635 171 A CB -0.001 18.974 19.000 -0.042 0.000 0.810 171 A HN 0.595 nan 8.150 nan 0.000 0.445 172 S N -1.366 114.319 115.700 -0.026 0.000 2.960 172 S HA 0.142 4.612 4.470 0.000 0.000 0.256 172 S C 0.284 174.889 174.600 0.009 0.000 1.017 172 S CA 0.174 58.373 58.200 -0.002 0.000 1.144 172 S CB 0.362 63.565 63.200 0.005 0.000 1.109 172 S HN 0.755 nan 8.310 nan 0.000 0.638 173 T N -0.340 114.213 114.554 -0.002 0.000 2.934 173 T HA 0.612 4.962 4.350 0.000 0.000 0.283 173 T C 1.214 175.936 174.700 0.036 0.000 1.005 173 T CA -0.793 61.316 62.100 0.014 0.000 1.041 173 T CB 0.834 69.706 68.868 0.007 0.000 1.042 173 T HN 0.020 nan 8.240 nan 0.000 0.505 174 L N 0.669 121.922 121.223 0.050 0.000 2.141 174 L HA 0.017 4.357 4.340 0.000 0.000 0.209 174 L C 1.965 178.895 176.870 0.101 0.000 1.094 174 L CA 1.237 56.123 54.840 0.077 0.000 0.763 174 L CB -0.396 41.699 42.059 0.059 0.000 0.908 174 L HN 0.817 nan 8.230 nan 0.000 0.437 175 D N -1.932 118.515 120.400 0.078 0.000 2.370 175 D HA -0.092 4.548 4.640 0.000 0.000 0.230 175 D C 1.646 178.005 176.300 0.098 0.000 1.143 175 D CA 0.309 54.368 54.000 0.099 0.000 0.834 175 D CB 0.021 40.867 40.800 0.076 0.000 0.944 175 D HN 0.009 nan 8.370 nan 0.000 0.504 176 T N -0.342 114.238 114.554 0.043 0.000 2.803 176 T HA -0.140 4.210 4.350 0.000 0.000 0.269 176 T C 0.308 174.907 174.700 -0.169 0.000 1.052 176 T CA 0.594 62.631 62.100 -0.105 0.000 1.136 176 T CB -0.530 68.193 68.868 -0.242 0.000 0.864 176 T HN 0.102 nan 8.240 nan 0.000 0.467 177 F N 2.847 122.863 119.950 0.111 0.000 2.468 177 F HA 0.409 4.937 4.527 0.000 0.000 0.356 177 F C 0.716 176.657 175.800 0.235 0.000 1.167 177 F CA -0.195 57.892 58.000 0.146 0.000 1.135 177 F CB 0.333 39.420 39.000 0.145 0.000 1.197 177 F HN -0.022 nan 8.300 nan 0.000 0.569 178 K N 1.887 122.426 120.400 0.233 0.000 2.466 178 K HA 0.911 5.232 4.320 0.000 0.000 0.260 178 K C -1.122 175.469 176.600 -0.015 0.000 1.011 178 K CA -1.427 54.922 56.287 0.103 0.000 0.871 178 K CB 2.361 34.890 32.500 0.048 0.000 1.404 178 K HN 0.338 nan 8.250 nan 0.000 0.450 179 A N 1.887 124.595 122.820 -0.186 0.000 3.007 179 A HA 0.294 4.615 4.320 0.000 0.000 0.314 179 A C -2.209 175.254 177.584 -0.202 0.000 1.153 179 A CA -1.092 50.857 52.037 -0.146 0.000 0.780 179 A CB 0.362 19.295 19.000 -0.112 0.000 1.258 179 A HN 0.437 nan 8.150 nan 0.000 0.460 180 P HA -0.212 nan 4.420 nan 0.000 0.217 180 P C 0.821 178.042 177.300 -0.132 0.000 1.151 180 P CA 1.493 64.523 63.100 -0.117 0.000 0.849 180 P CB 0.425 32.081 31.700 -0.073 0.000 0.787 181 E N -0.558 119.553 120.200 -0.148 0.000 2.318 181 E HA -0.047 4.303 4.350 0.000 0.000 0.193 181 E C 1.322 177.773 176.600 -0.247 0.000 0.998 181 E CA 0.758 57.059 56.400 -0.165 0.000 0.859 181 E CB 0.105 29.720 29.700 -0.142 0.000 0.812 181 E HN 0.412 nan 8.360 nan 0.000 0.492 182 E N -0.582 119.418 120.200 -0.334 0.000 2.485 182 E HA 0.251 4.601 4.350 0.000 0.000 0.213 182 E C 0.851 177.276 176.600 -0.292 0.000 0.923 182 E CA 0.465 56.588 56.400 -0.462 0.000 1.054 182 E CB 0.915 29.981 29.700 -1.058 0.000 1.077 182 E HN 0.187 nan 8.360 nan 0.000 0.509 183 G N 0.473 109.098 108.800 -0.293 0.000 2.569 183 G HA2 -0.309 3.651 3.960 0.000 0.000 0.259 183 G HA3 -0.309 3.651 3.960 0.000 0.000 0.259 183 G C -0.684 173.975 174.900 -0.400 0.000 1.263 183 G CA -0.039 44.850 45.100 -0.351 0.000 0.928 183 G HN 0.169 nan 8.290 nan 0.000 0.572 184 Y N -0.679 119.665 120.300 0.073 0.000 2.487 184 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 184 Y C 1.612 177.591 175.900 0.132 0.000 1.076 184 Y CA -0.964 57.201 58.100 0.109 0.000 1.115 184 Y CB 1.578 40.092 38.460 0.089 0.000 1.235 184 Y HN 0.371 nan 8.280 nan 0.000 0.468 185 L N 1.279 122.706 121.223 0.340 0.000 2.156 185 L HA 0.147 4.487 4.340 0.000 0.000 0.208 185 L C 0.967 178.060 176.870 0.371 0.000 1.095 185 L CA 1.039 56.069 54.840 0.316 0.000 0.770 185 L CB -0.281 41.960 42.059 0.303 0.000 0.914 185 L HN 0.845 nan 8.230 nan 0.000 0.439 186 G N -1.037 107.929 108.800 0.277 0.000 2.559 186 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 186 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 186 G C -1.713 173.183 174.900 -0.007 0.000 1.424 186 G CA -0.067 45.082 45.100 0.081 0.000 0.786 186 G HN -0.157 nan 8.290 nan 0.000 0.485 187 V N -2.306 117.578 119.914 -0.049 0.000 2.962 187 V HA 0.824 4.944 4.120 0.000 0.000 0.313 187 V C -0.618 175.471 176.094 -0.009 0.000 1.099 187 V CA -1.203 61.064 62.300 -0.055 0.000 0.971 187 V CB 1.935 33.733 31.823 -0.041 0.000 1.028 187 V HN 0.755 nan 8.190 nan 0.000 0.430 188 I N 4.316 124.877 120.570 -0.015 0.000 2.405 188 I HA 0.512 4.682 4.170 0.000 0.000 0.280 188 I C -1.048 175.113 176.117 0.073 0.000 1.027 188 I CA -0.246 61.072 61.300 0.031 0.000 1.161 188 I CB 1.237 39.236 38.000 -0.002 0.000 1.300 188 I HN 0.387 nan 8.210 nan 0.000 0.463 189 I N 4.578 125.249 120.570 0.167 0.000 2.466 189 I HA 0.361 4.531 4.170 0.000 0.000 0.289 189 I C 0.974 177.196 176.117 0.175 0.000 1.026 189 I CA -0.555 60.821 61.300 0.126 0.000 1.078 189 I CB 1.340 39.356 38.000 0.028 0.000 1.249 189 I HN 0.805 nan 8.210 nan 0.000 0.429 190 G N 5.051 113.910 108.800 0.098 0.000 2.323 190 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 190 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 190 G C 0.502 175.456 174.900 0.091 0.000 1.040 190 G CA 0.767 45.918 45.100 0.085 0.000 0.942 190 G HN 0.911 nan 8.290 nan 0.000 0.506 191 D N -1.697 118.764 120.400 0.101 0.000 2.772 191 D HA -0.160 4.480 4.640 0.000 0.000 0.233 191 D C 0.384 176.721 176.300 0.062 0.000 1.143 191 D CA 2.101 56.176 54.000 0.124 0.000 0.700 191 D CB -0.836 40.038 40.800 0.123 0.000 1.076 191 D HN 0.895 nan 8.370 nan 0.000 0.430 192 K N -0.060 120.363 120.400 0.039 0.000 2.501 192 K HA 0.518 4.838 4.320 0.000 0.000 0.252 192 K C -0.190 176.300 176.600 -0.184 0.000 0.934 192 K CA -0.867 55.354 56.287 -0.110 0.000 0.797 192 K CB 1.667 34.058 32.500 -0.181 0.000 1.270 192 K HN 0.013 nan 8.250 nan 0.000 0.431 193 I N 2.873 123.259 120.570 -0.307 0.000 2.365 193 I HA 0.223 4.393 4.170 0.000 0.000 0.291 193 I C -0.873 174.956 176.117 -0.480 0.000 1.004 193 I CA -0.555 60.553 61.300 -0.321 0.000 1.311 193 I CB 0.465 38.279 38.000 -0.310 0.000 1.401 193 I HN 0.464 nan 8.210 nan 0.000 0.491 194 Y N 5.836 126.000 120.300 -0.228 0.000 2.686 194 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 194 Y C -0.558 175.251 175.900 -0.151 0.000 0.996 194 Y CA -0.648 57.375 58.100 -0.128 0.000 1.293 194 Y CB 0.507 38.931 38.460 -0.059 0.000 1.092 194 Y HN 0.378 nan 8.280 nan 0.000 0.524 195 Y N 2.579 122.953 120.300 0.123 0.000 2.377 195 Y HA 0.078 4.628 4.550 0.000 0.000 0.330 195 Y C 1.242 177.210 175.900 0.113 0.000 1.108 195 Y CA 0.453 58.615 58.100 0.103 0.000 1.308 195 Y CB 0.980 39.477 38.460 0.063 0.000 1.216 195 Y HN 0.639 nan 8.280 nan 0.000 0.518 196 Q N 1.012 120.984 119.800 0.286 0.000 2.477 196 Q HA 0.102 4.442 4.340 0.000 0.000 0.252 196 Q C 0.024 176.121 176.000 0.161 0.000 0.869 196 Q CA 0.486 56.404 55.803 0.191 0.000 0.969 196 Q CB 1.037 29.867 28.738 0.154 0.000 1.144 196 Q HN 0.749 nan 8.270 nan 0.000 0.577 197 T N -1.146 113.516 114.554 0.181 0.000 2.916 197 T HA 0.674 5.024 4.350 0.000 0.000 0.292 197 T C -0.698 174.082 174.700 0.135 0.000 1.055 197 T CA -0.931 61.252 62.100 0.138 0.000 1.009 197 T CB 2.535 71.474 68.868 0.120 0.000 1.118 197 T HN -0.066 nan 8.240 nan 0.000 0.497 198 R N 0.568 121.131 120.500 0.104 0.000 2.670 198 R HA 0.525 4.865 4.340 0.000 0.000 0.289 198 R C -0.955 175.419 176.300 0.123 0.000 0.965 198 R CA -1.107 55.042 56.100 0.082 0.000 0.899 198 R CB 1.862 32.191 30.300 0.050 0.000 1.173 198 R HN 0.596 nan 8.270 nan 0.000 0.456 199 L N 2.663 123.952 121.223 0.110 0.000 2.500 199 L HA 0.031 4.371 4.340 0.000 0.000 0.272 199 L C 0.015 176.984 176.870 0.165 0.000 1.149 199 L CA 0.643 55.572 54.840 0.147 0.000 0.897 199 L CB 0.168 42.220 42.059 -0.011 0.000 1.178 199 L HN 0.502 nan 8.230 nan 0.000 0.473 200 D N 4.656 125.171 120.400 0.191 0.000 3.168 200 D HA 0.210 4.850 4.640 0.000 0.000 0.255 200 D C -0.590 175.786 176.300 0.127 0.000 1.314 200 D CA 0.076 54.160 54.000 0.140 0.000 0.900 200 D CB -0.032 40.841 40.800 0.122 0.000 1.072 200 D HN 0.348 nan 8.370 nan 0.000 0.487 201 K N -0.556 119.914 120.400 0.117 0.000 2.509 201 K HA 0.374 4.695 4.320 0.000 0.000 0.266 201 K C -0.795 175.802 176.600 -0.005 0.000 0.987 201 K CA -1.016 55.303 56.287 0.052 0.000 0.868 201 K CB 1.844 34.377 32.500 0.055 0.000 1.421 201 K HN -0.205 nan 8.250 nan 0.000 0.444 202 V N 2.842 122.630 119.914 -0.210 0.000 2.508 202 V HA 0.164 4.284 4.120 0.000 0.000 0.281 202 V C -0.100 175.886 176.094 -0.181 0.000 1.041 202 V CA 0.042 62.107 62.300 -0.391 0.000 1.016 202 V CB -0.347 30.952 31.823 -0.874 0.000 0.984 202 V HN 0.904 nan 8.190 nan 0.000 0.478 203 H N 0.847 119.864 119.070 -0.089 0.000 2.990 203 H HA 0.651 5.208 4.556 0.000 0.000 0.343 203 H C 0.582 175.913 175.328 0.006 0.000 1.270 203 H CA -0.143 55.903 56.048 -0.004 0.000 1.118 203 H CB 1.025 30.774 29.762 -0.022 0.000 1.861 203 H HN 0.691 nan 8.280 nan 0.000 0.544 204 T N -1.680 112.990 114.554 0.194 0.000 13.082 204 T HA -0.426 3.924 4.350 0.000 0.000 0.408 204 T C 1.835 176.552 174.700 0.029 0.000 1.453 204 T CA 3.930 66.102 62.100 0.120 0.000 2.302 204 T CB -2.579 66.406 68.868 0.194 0.000 2.735 204 T HN 1.382 nan 8.240 nan 0.000 0.568 205 T N 0.415 114.965 114.554 -0.007 0.000 2.833 205 T HA -0.010 4.340 4.350 0.000 0.000 0.269 205 T C 1.946 176.608 174.700 -0.064 0.000 1.054 205 T CA 1.356 63.435 62.100 -0.035 0.000 1.135 205 T CB -0.356 68.490 68.868 -0.037 0.000 0.869 205 T HN 0.649 nan 8.240 nan 0.000 0.466 206 R N 1.411 121.840 120.500 -0.119 0.000 2.275 206 R HA 0.276 4.617 4.340 0.000 0.000 0.199 206 R C 1.429 177.695 176.300 -0.057 0.000 0.989 206 R CA 0.110 56.136 56.100 -0.123 0.000 1.016 206 R CB -0.575 29.594 30.300 -0.218 0.000 0.918 206 R HN 0.452 nan 8.270 nan 0.000 0.473 207 S N 0.962 116.671 115.700 0.014 0.000 2.564 207 S HA 0.086 4.556 4.470 0.000 0.000 0.278 207 S C 1.455 176.040 174.600 -0.025 0.000 1.333 207 S CA -0.407 57.886 58.200 0.155 0.000 1.048 207 S CB 1.197 64.539 63.200 0.237 0.000 0.900 207 S HN 0.134 nan 8.310 nan 0.000 0.505 208 V N 2.990 122.780 119.914 -0.207 0.000 3.608 208 V HA 0.402 4.522 4.120 0.000 0.000 0.269 208 V C 0.110 175.919 176.094 -0.475 0.000 1.245 208 V CA 0.100 62.188 62.300 -0.355 0.000 1.138 208 V CB -1.082 30.515 31.823 -0.376 0.000 0.841 208 V HN 0.655 nan 8.190 nan 0.000 0.451 209 F N 2.400 122.201 119.950 -0.247 0.000 2.444 209 F HA 0.624 5.151 4.527 0.000 0.000 0.360 209 F C 0.240 175.912 175.800 -0.213 0.000 1.106 209 F CA -0.601 57.216 58.000 -0.306 0.000 1.170 209 F CB 0.395 39.111 39.000 -0.473 0.000 1.113 209 F HN 0.066 nan 8.300 nan 0.000 0.521 210 D N 2.555 122.950 120.400 -0.009 0.000 2.696 210 D HA 0.373 5.013 4.640 0.000 0.000 0.251 210 D C -0.163 176.128 176.300 -0.014 0.000 1.188 210 D CA -0.489 53.498 54.000 -0.022 0.000 0.876 210 D CB 1.834 42.619 40.800 -0.025 0.000 1.334 210 D HN 0.279 nan 8.370 nan 0.000 0.540 211 V N 1.383 121.289 119.914 -0.013 0.000 3.121 211 V HA 0.246 4.366 4.120 0.000 0.000 0.344 211 V C 1.300 177.416 176.094 0.036 0.000 1.390 211 V CA -0.094 62.215 62.300 0.015 0.000 1.177 211 V CB -0.043 31.800 31.823 0.034 0.000 1.163 211 V HN 0.455 nan 8.190 nan 0.000 0.484 212 T N 1.490 116.058 114.554 0.023 0.000 2.746 212 T HA -0.136 4.214 4.350 0.000 0.000 0.267 212 T C 1.257 175.972 174.700 0.024 0.000 1.039 212 T CA 2.506 64.621 62.100 0.025 0.000 1.142 212 T CB -0.423 68.454 68.868 0.015 0.000 0.866 212 T HN 0.731 nan 8.240 nan 0.000 0.444 213 N N 0.756 119.468 118.700 0.020 0.000 2.320 213 N HA 0.280 5.020 4.740 0.000 0.000 0.237 213 N C -1.144 174.380 175.510 0.023 0.000 1.129 213 N CA -0.270 52.791 53.050 0.019 0.000 0.854 213 N CB 0.788 39.283 38.487 0.014 0.000 1.083 213 N HN 0.107 nan 8.380 nan 0.000 0.504 214 V N 0.911 120.844 119.914 0.031 0.000 2.384 214 V HA 0.158 4.279 4.120 0.000 0.000 0.287 214 V C -0.017 176.102 176.094 0.042 0.000 1.020 214 V CA -0.493 61.830 62.300 0.037 0.000 0.850 214 V CB 1.715 33.564 31.823 0.044 0.000 0.987 214 V HN 0.137 nan 8.190 nan 0.000 0.436 215 D N 2.623 123.044 120.400 0.035 0.000 2.301 215 D HA 0.125 4.765 4.640 0.000 0.000 0.206 215 D C 0.665 176.984 176.300 0.033 0.000 0.979 215 D CA 0.812 54.831 54.000 0.031 0.000 0.874 215 D CB 0.647 41.461 40.800 0.024 0.000 0.968 215 D HN 0.449 nan 8.370 nan 0.000 0.510 216 K N 0.428 120.850 120.400 0.036 0.000 2.513 216 K HA 0.387 4.707 4.320 0.000 0.000 0.251 216 K C -1.288 175.339 176.600 0.045 0.000 0.939 216 K CA -0.490 55.819 56.287 0.037 0.000 0.793 216 K CB 1.692 34.210 32.500 0.030 0.000 1.241 216 K HN -0.158 nan 8.250 nan 0.000 0.431 217 L N 4.324 125.580 121.223 0.054 0.000 2.379 217 L HA 0.484 4.824 4.340 0.000 0.000 0.269 217 L C -1.960 174.940 176.870 0.050 0.000 1.084 217 L CA -2.160 52.717 54.840 0.061 0.000 0.802 217 L CB 0.896 43.013 42.059 0.095 0.000 1.175 217 L HN 0.531 nan 8.230 nan 0.000 0.448 218 P HA 0.099 nan 4.420 nan 0.000 0.268 218 P C -0.883 176.447 177.300 0.050 0.000 1.205 218 P CA -0.305 62.823 63.100 0.047 0.000 0.771 218 P CB 0.635 32.363 31.700 0.047 0.000 0.858 219 A N 2.835 125.685 122.820 0.050 0.000 2.409 219 A HA 0.448 4.768 4.320 0.000 0.000 0.267 219 A C -0.328 177.289 177.584 0.055 0.000 1.127 219 A CA -0.099 51.968 52.037 0.050 0.000 0.795 219 A CB -0.030 19.000 19.000 0.049 0.000 1.061 219 A HN 0.378 nan 8.150 nan 0.000 0.502 220 V N 4.017 123.964 119.914 0.054 0.000 2.577 220 V HA 0.322 4.442 4.120 0.000 0.000 0.303 220 V C -0.945 175.180 176.094 0.053 0.000 1.042 220 V CA -0.853 61.484 62.300 0.062 0.000 0.872 220 V CB 1.871 33.739 31.823 0.075 0.000 0.998 220 V HN 0.924 nan 8.190 nan 0.000 0.423 221 D N 3.456 123.887 120.400 0.051 0.000 2.268 221 D HA 0.635 5.275 4.640 0.000 0.000 0.249 221 D C -0.419 175.909 176.300 0.046 0.000 1.008 221 D CA -0.176 53.845 54.000 0.034 0.000 0.939 221 D CB 2.362 43.171 40.800 0.015 0.000 1.170 221 D HN 0.358 nan 8.370 nan 0.000 0.468 222 I N 1.787 122.380 120.570 0.039 0.000 2.382 222 I HA 0.345 4.515 4.170 0.000 0.000 0.286 222 I C -0.287 175.861 176.117 0.052 0.000 1.002 222 I CA -0.562 60.774 61.300 0.059 0.000 1.135 222 I CB 1.281 39.321 38.000 0.066 0.000 1.288 222 I HN 0.057 nan 8.210 nan 0.000 0.448 223 I N 6.177 126.783 120.570 0.061 0.000 2.362 223 I HA 0.261 4.431 4.170 0.000 0.000 0.289 223 I C -0.577 175.652 176.117 0.187 0.000 0.994 223 I CA -0.798 60.527 61.300 0.041 0.000 1.158 223 I CB 1.418 39.264 38.000 -0.258 0.000 1.315 223 I HN 0.436 nan 8.210 nan 0.000 0.451 224 Y N 4.596 124.952 120.300 0.093 0.000 2.336 224 Y HA 0.460 5.010 4.550 0.000 0.000 0.331 224 Y C 0.764 176.820 175.900 0.261 0.000 1.211 224 Y CA -0.058 58.123 58.100 0.134 0.000 1.346 224 Y CB 1.336 39.889 38.460 0.155 0.000 1.271 224 Y HN 0.550 nan 8.280 nan 0.000 0.538 225 G N 4.954 113.615 108.800 -0.233 0.000 2.372 225 G HA2 0.508 4.469 3.960 0.000 0.000 0.323 225 G HA3 0.508 4.469 3.960 0.000 0.000 0.323 225 G C -2.016 172.912 174.900 0.046 0.000 1.152 225 G CA -0.367 44.702 45.100 -0.053 0.000 0.906 225 G HN 0.718 nan 8.290 nan 0.000 0.460 226 Y N -1.440 118.881 120.300 0.035 0.000 2.750 226 Y HA 0.520 5.070 4.550 0.000 0.000 0.335 226 Y C -0.299 175.639 175.900 0.063 0.000 1.252 226 Y CA -1.601 56.534 58.100 0.058 0.000 1.064 226 Y CB 0.574 39.128 38.460 0.158 0.000 1.321 226 Y HN 0.470 nan 8.280 nan 0.000 0.451 227 Q N 1.730 121.657 119.800 0.212 0.000 2.300 227 Q HA 0.130 4.471 4.340 0.000 0.000 0.280 227 Q C -0.678 175.373 176.000 0.084 0.000 1.033 227 Q CA 1.125 56.991 55.803 0.106 0.000 0.903 227 Q CB 0.094 28.903 28.738 0.118 0.000 1.195 227 Q HN 0.732 nan 8.270 nan 0.000 0.386 228 D N 1.253 121.647 120.400 -0.010 0.000 2.945 228 D HA -0.142 4.498 4.640 0.000 0.000 0.225 228 D C -0.714 175.500 176.300 -0.143 0.000 1.158 228 D CA 1.075 55.061 54.000 -0.024 0.000 0.805 228 D CB -0.921 39.916 40.800 0.061 0.000 1.098 228 D HN 0.728 nan 8.370 nan 0.000 0.426 229 D N 0.531 120.690 120.400 -0.402 0.000 2.417 229 D HA 0.176 4.816 4.640 0.000 0.000 0.250 229 D C -2.166 173.935 176.300 -0.331 0.000 1.166 229 D CA -0.998 52.582 54.000 -0.701 0.000 0.881 229 D CB 0.587 40.848 40.800 -0.899 0.000 1.164 229 D HN 0.085 nan 8.370 nan 0.000 0.467 230 P HA 0.080 nan 4.420 nan 0.000 0.275 230 P C 0.306 177.419 177.300 -0.310 0.000 1.227 230 P CA -0.255 62.559 63.100 -0.477 0.000 0.781 230 P CB 1.301 32.314 31.700 -1.145 0.000 0.906 231 E N 2.111 122.204 120.200 -0.179 0.000 2.299 231 E HA -0.156 4.194 4.350 0.000 0.000 0.193 231 E C 1.240 177.922 176.600 0.138 0.000 0.998 231 E CA 0.527 56.954 56.400 0.045 0.000 0.851 231 E CB -0.315 29.392 29.700 0.011 0.000 0.795 231 E HN 0.535 nan 8.360 nan 0.000 0.492 232 Y N -1.045 119.334 120.300 0.131 0.000 2.574 232 Y HA -0.044 4.506 4.550 0.000 0.000 0.294 232 Y C 1.825 177.780 175.900 0.092 0.000 1.142 232 Y CA 0.347 58.509 58.100 0.103 0.000 1.314 232 Y CB -0.410 38.092 38.460 0.070 0.000 0.991 232 Y HN 0.010 nan 8.280 nan 0.000 0.555 233 M N -0.413 119.207 119.600 0.033 0.000 2.175 233 M HA -0.132 4.348 4.480 0.000 0.000 0.264 233 M C 1.527 177.785 176.300 -0.071 0.000 1.063 233 M CA 1.431 56.710 55.300 -0.034 0.000 1.119 233 M CB -1.289 31.175 32.600 -0.226 0.000 1.377 233 M HN 0.434 nan 8.290 nan 0.000 0.415 234 Y N 0.848 121.170 120.300 0.037 0.000 2.314 234 Y HA -0.170 4.380 4.550 0.000 0.000 0.293 234 Y C 2.225 178.162 175.900 0.063 0.000 1.129 234 Y CA 0.888 59.009 58.100 0.035 0.000 1.201 234 Y CB -0.619 37.835 38.460 -0.009 0.000 0.999 234 Y HN 0.279 nan 8.280 nan 0.000 0.541 235 D N -0.087 120.454 120.400 0.235 0.000 2.144 235 D HA -0.144 4.496 4.640 0.000 0.000 0.199 235 D C 2.232 178.632 176.300 0.166 0.000 0.984 235 D CA 1.307 55.413 54.000 0.177 0.000 0.834 235 D CB -0.388 40.518 40.800 0.176 0.000 0.955 235 D HN 0.356 nan 8.370 nan 0.000 0.465 236 A N 0.493 123.423 122.820 0.183 0.000 1.930 236 A HA -0.113 4.207 4.320 0.000 0.000 0.217 236 A C 2.440 180.174 177.584 0.251 0.000 1.175 236 A CA 1.524 53.692 52.037 0.219 0.000 0.627 236 A CB -0.390 18.709 19.000 0.165 0.000 0.815 236 A HN 0.137 nan 8.150 nan 0.000 0.443 237 S N -0.178 115.612 115.700 0.150 0.000 2.368 237 S HA -0.058 4.412 4.470 0.000 0.000 0.224 237 S C 1.786 176.474 174.600 0.147 0.000 1.029 237 S CA 1.328 59.606 58.200 0.129 0.000 0.988 237 S CB -0.432 62.816 63.200 0.081 0.000 0.838 237 S HN 0.544 nan 8.310 nan 0.000 0.462 238 I N 1.461 122.112 120.570 0.135 0.000 2.252 238 I HA -0.184 3.986 4.170 0.000 0.000 0.245 238 I C 2.522 178.684 176.117 0.075 0.000 1.102 238 I CA 1.151 62.511 61.300 0.100 0.000 1.385 238 I CB -0.245 37.809 38.000 0.090 0.000 1.064 238 I HN 0.225 nan 8.210 nan 0.000 0.414 239 K N 0.518 120.962 120.400 0.074 0.000 2.097 239 K HA -0.207 4.113 4.320 0.000 0.000 0.206 239 K C 1.684 178.205 176.600 -0.132 0.000 1.049 239 K CA 1.660 57.925 56.287 -0.036 0.000 0.933 239 K CB -0.076 32.381 32.500 -0.072 0.000 0.717 239 K HN 0.403 nan 8.250 nan 0.000 0.442 240 H N -1.174 117.918 119.070 0.035 0.000 2.539 240 H HA 0.199 4.755 4.556 0.000 0.000 0.267 240 H C 0.516 175.862 175.328 0.031 0.000 0.982 240 H CA 0.626 56.692 56.048 0.030 0.000 1.146 240 H CB 0.703 30.482 29.762 0.029 0.000 1.382 240 H HN 0.472 nan 8.280 nan 0.000 0.577 241 G N 1.355 110.218 108.800 0.106 0.000 2.314 241 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 241 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 241 G C 0.340 175.289 174.900 0.081 0.000 1.059 241 G CA 0.257 45.403 45.100 0.076 0.000 0.982 241 G HN 0.496 nan 8.290 nan 0.000 0.505 242 V N -2.739 117.230 119.914 0.091 0.000 2.881 242 V HA 0.640 4.760 4.120 0.000 0.000 0.303 242 V C 1.288 177.423 176.094 0.070 0.000 1.070 242 V CA -0.162 62.184 62.300 0.078 0.000 1.074 242 V CB 1.435 33.304 31.823 0.077 0.000 1.012 242 V HN 0.123 nan 8.190 nan 0.000 0.482 243 K N 2.465 122.904 120.400 0.065 0.000 2.356 243 K HA 0.331 4.652 4.320 0.000 0.000 0.195 243 K C 0.650 177.292 176.600 0.070 0.000 1.037 243 K CA 1.012 57.337 56.287 0.063 0.000 1.014 243 K CB 0.542 33.077 32.500 0.059 0.000 0.815 243 K HN 0.995 nan 8.250 nan 0.000 0.507 244 G N 0.502 109.347 108.800 0.075 0.000 2.659 244 G HA2 0.675 4.635 3.960 0.000 0.000 0.296 244 G HA3 0.675 4.635 3.960 0.000 0.000 0.296 244 G C -1.347 173.605 174.900 0.086 0.000 1.369 244 G CA -0.593 44.556 45.100 0.083 0.000 0.937 244 G HN -0.005 nan 8.290 nan 0.000 0.485 245 I N 1.055 121.681 120.570 0.094 0.000 2.512 245 I HA 0.290 4.460 4.170 0.000 0.000 0.287 245 I C -0.644 175.543 176.117 0.117 0.000 1.069 245 I CA -0.952 60.413 61.300 0.107 0.000 1.056 245 I CB 2.456 40.541 38.000 0.142 0.000 1.229 245 I HN 0.125 nan 8.210 nan 0.000 0.429 246 V N 6.524 126.508 119.914 0.117 0.000 2.370 246 V HA 0.186 4.306 4.120 0.000 0.000 0.279 246 V C -0.754 175.438 176.094 0.163 0.000 1.029 246 V CA -0.588 61.783 62.300 0.120 0.000 0.870 246 V CB 1.244 33.130 31.823 0.105 0.000 0.984 246 V HN 0.480 nan 8.190 nan 0.000 0.451 247 Y N 5.072 125.394 120.300 0.036 0.000 2.454 247 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 247 Y C 0.559 176.460 175.900 0.003 0.000 0.970 247 Y CA -1.277 56.849 58.100 0.043 0.000 1.204 247 Y CB 0.885 39.389 38.460 0.074 0.000 1.122 247 Y HN 0.682 nan 8.280 nan 0.000 0.514 248 A N 6.062 128.642 122.820 -0.400 0.000 2.906 248 A HA 0.442 4.762 4.320 0.000 0.000 0.289 248 A C 0.873 177.890 177.584 -0.946 0.000 1.675 248 A CA 0.232 51.980 52.037 -0.482 0.000 1.372 248 A CB -1.236 17.636 19.000 -0.212 0.000 1.091 248 A HN 1.001 nan 8.150 nan 0.000 0.579 249 G N 1.333 109.517 108.800 -1.028 0.000 2.569 249 G HA2 0.435 4.396 3.960 0.000 0.000 0.249 249 G HA3 0.435 4.396 3.960 0.000 0.000 0.249 249 G C 0.193 174.832 174.900 -0.434 0.000 1.216 249 G CA -0.717 43.809 45.100 -0.956 0.000 0.845 249 G HN 0.648 nan 8.290 nan 0.000 0.568 250 M N 2.060 121.520 119.600 -0.232 0.000 2.227 250 M HA 0.326 4.806 4.480 0.000 0.000 0.349 250 M C 1.335 177.592 176.300 -0.070 0.000 1.443 250 M CA 1.315 56.543 55.300 -0.121 0.000 1.110 250 M CB 0.401 32.983 32.600 -0.031 0.000 1.773 250 M HN 1.094 nan 8.290 nan 0.000 0.463 251 G N 2.789 111.548 108.800 -0.069 0.000 2.583 251 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 251 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 251 G C 0.176 175.051 174.900 -0.041 0.000 1.203 251 G CA -0.011 45.065 45.100 -0.040 0.000 0.987 251 G HN 1.055 nan 8.290 nan 0.000 0.554 252 A N 0.968 123.777 122.820 -0.018 0.000 3.074 252 A HA 0.626 4.946 4.320 0.000 0.000 0.251 252 A C 1.998 179.585 177.584 0.004 0.000 1.695 252 A CA 1.462 53.495 52.037 -0.007 0.000 1.343 252 A CB -1.380 17.623 19.000 0.005 0.000 1.078 252 A HN 2.826 nan 8.150 nan 0.000 0.644 253 G N 0.115 108.905 108.800 -0.017 0.000 2.198 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 253 G C 0.349 175.342 174.900 0.155 0.000 1.025 253 G CA 0.402 45.521 45.100 0.032 0.000 0.769 253 G HN 0.787 nan 8.290 nan 0.000 0.507 254 S N -0.591 115.170 115.700 0.101 0.000 2.549 254 S HA 0.485 4.955 4.470 0.000 0.000 0.283 254 S C 0.752 175.471 174.600 0.199 0.000 1.320 254 S CA 0.087 58.352 58.200 0.107 0.000 1.058 254 S CB 1.799 65.027 63.200 0.046 0.000 0.882 254 S HN 1.504 nan 8.310 nan 0.000 0.498 255 V N 1.210 121.172 119.914 0.081 0.000 2.630 255 V HA 0.807 4.927 4.120 0.000 0.000 0.305 255 V C 0.366 176.432 176.094 -0.047 0.000 1.046 255 V CA -0.987 61.293 62.300 -0.033 0.000 0.934 255 V CB 1.370 33.053 31.823 -0.234 0.000 1.003 255 V HN 0.881 nan 8.190 nan 0.000 0.451 256 S N 3.084 118.744 115.700 -0.067 0.000 2.686 256 S HA 0.335 4.805 4.470 0.000 0.000 0.270 256 S C 0.997 175.532 174.600 -0.108 0.000 1.194 256 S CA -0.026 58.132 58.200 -0.070 0.000 0.990 256 S CB 0.868 64.026 63.200 -0.070 0.000 1.029 256 S HN 1.036 nan 8.310 nan 0.000 0.560 257 K N 0.272 120.619 120.400 -0.089 0.000 2.211 257 K HA -0.026 4.294 4.320 0.000 0.000 0.203 257 K C 1.930 178.456 176.600 -0.123 0.000 1.050 257 K CA 0.847 57.077 56.287 -0.095 0.000 0.945 257 K CB -0.233 32.228 32.500 -0.066 0.000 0.732 257 K HN 0.519 nan 8.250 nan 0.000 0.451 258 R N 0.596 121.021 120.500 -0.124 0.000 2.127 258 R HA 0.046 4.386 4.340 0.000 0.000 0.217 258 R C 2.607 178.769 176.300 -0.229 0.000 1.074 258 R CA 1.064 57.081 56.100 -0.138 0.000 0.991 258 R CB -0.299 29.938 30.300 -0.104 0.000 0.895 258 R HN 0.435 nan 8.270 nan 0.000 0.450 259 G N 0.870 109.518 108.800 -0.253 0.000 2.403 259 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 259 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 259 G C 1.110 175.657 174.900 -0.588 0.000 1.154 259 G CA 0.620 45.456 45.100 -0.439 0.000 0.784 259 G HN 0.261 nan 8.290 nan 0.000 0.538 260 D N 1.204 121.379 120.400 -0.376 0.000 2.117 260 D HA -0.058 4.583 4.640 0.000 0.000 0.197 260 D C 2.687 178.805 176.300 -0.303 0.000 0.987 260 D CA 1.196 55.011 54.000 -0.309 0.000 0.829 260 D CB -0.093 40.590 40.800 -0.195 0.000 0.961 260 D HN 0.231 nan 8.370 nan 0.000 0.460 261 A N 0.556 123.210 122.820 -0.276 0.000 1.930 261 A HA 0.018 4.338 4.320 0.000 0.000 0.217 261 A C 2.391 179.800 177.584 -0.293 0.000 1.175 261 A CA 1.926 53.830 52.037 -0.223 0.000 0.627 261 A CB -0.993 17.915 19.000 -0.155 0.000 0.815 261 A HN 0.375 nan 8.150 nan 0.000 0.443 262 G N -0.234 108.259 108.800 -0.513 0.000 2.403 262 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 262 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 262 G C 1.519 176.007 174.900 -0.686 0.000 1.154 262 G CA 0.994 45.666 45.100 -0.712 0.000 0.784 262 G HN 0.455 nan 8.290 nan 0.000 0.538 263 I N 0.031 120.156 120.570 -0.742 0.000 2.233 263 I HA -0.092 4.078 4.170 0.000 0.000 0.243 263 I C 2.982 178.979 176.117 -0.202 0.000 1.093 263 I CA 0.787 61.856 61.300 -0.385 0.000 1.380 263 I CB -0.141 37.639 38.000 -0.368 0.000 1.067 263 I HN 0.072 nan 8.210 nan 0.000 0.413 264 R N 0.556 120.935 120.500 -0.201 0.000 2.148 264 R HA -0.159 4.181 4.340 0.000 0.000 0.227 264 R C 2.247 178.495 176.300 -0.087 0.000 1.103 264 R CA 0.906 56.932 56.100 -0.122 0.000 0.983 264 R CB -0.195 30.036 30.300 -0.115 0.000 0.874 264 R HN 0.308 nan 8.270 nan 0.000 0.451 265 K N 0.693 121.033 120.400 -0.099 0.000 2.103 265 K HA -0.031 4.289 4.320 0.000 0.000 0.204 265 K C 1.990 178.578 176.600 -0.019 0.000 1.052 265 K CA 1.074 57.330 56.287 -0.052 0.000 0.945 265 K CB 0.032 32.504 32.500 -0.047 0.000 0.722 265 K HN 0.125 nan 8.250 nan 0.000 0.443 266 A N 1.368 124.179 122.820 -0.015 0.000 1.930 266 A HA -0.145 4.175 4.320 0.000 0.000 0.217 266 A C 1.748 179.342 177.584 0.017 0.000 1.175 266 A CA 1.408 53.462 52.037 0.030 0.000 0.627 266 A CB -0.358 18.686 19.000 0.074 0.000 0.815 266 A HN 0.419 nan 8.150 nan 0.000 0.443 267 E N 0.365 120.560 120.200 -0.007 0.000 2.150 267 E HA -0.134 4.216 4.350 0.000 0.000 0.193 267 E C 2.173 178.771 176.600 -0.003 0.000 0.985 267 E CA 1.266 57.663 56.400 -0.006 0.000 0.814 267 E CB -0.158 29.528 29.700 -0.023 0.000 0.752 267 E HN 0.793 nan 8.360 nan 0.000 0.466 268 S N 0.472 116.168 115.700 -0.008 0.000 2.515 268 S HA 0.002 4.472 4.470 0.000 0.000 0.231 268 S C 1.537 176.140 174.600 0.005 0.000 0.987 268 S CA 0.520 58.717 58.200 -0.004 0.000 0.936 268 S CB 0.143 63.336 63.200 -0.011 0.000 0.766 268 S HN -0.003 nan 8.310 nan 0.000 0.528 269 K N 0.783 121.190 120.400 0.012 0.000 2.387 269 K HA 0.308 4.628 4.320 0.000 0.000 0.198 269 K C 1.230 177.844 176.600 0.024 0.000 1.022 269 K CA 0.511 56.810 56.287 0.020 0.000 1.128 269 K CB 0.076 32.592 32.500 0.027 0.000 0.853 269 K HN 0.553 nan 8.250 nan 0.000 0.523 270 G N 1.773 110.586 108.800 0.023 0.000 2.157 270 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 270 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 270 G C 0.141 175.063 174.900 0.036 0.000 0.979 270 G CA -0.179 44.937 45.100 0.027 0.000 0.650 270 G HN 0.292 nan 8.290 nan 0.000 0.529 271 I N 1.353 121.946 120.570 0.039 0.000 2.371 271 I HA 0.321 4.491 4.170 0.000 0.000 0.290 271 I C 0.821 176.965 176.117 0.046 0.000 1.028 271 I CA -0.847 60.483 61.300 0.050 0.000 1.345 271 I CB 1.503 39.539 38.000 0.062 0.000 1.407 271 I HN -0.132 nan 8.210 nan 0.000 0.501 272 V N 7.787 127.733 119.914 0.054 0.000 2.455 272 V HA 0.144 4.264 4.120 0.000 0.000 0.273 272 V C 0.264 176.385 176.094 0.046 0.000 1.045 272 V CA -0.379 61.950 62.300 0.049 0.000 0.976 272 V CB 1.117 32.981 31.823 0.069 0.000 0.993 272 V HN 0.398 nan 8.190 nan 0.000 0.475 273 V N 6.080 126.008 119.914 0.023 0.000 2.435 273 V HA 0.480 4.600 4.120 0.000 0.000 0.290 273 V C -0.105 175.972 176.094 -0.028 0.000 1.030 273 V CA -0.570 61.745 62.300 0.024 0.000 0.881 273 V CB 1.890 33.729 31.823 0.027 0.000 0.983 273 V HN 0.586 nan 8.190 nan 0.000 0.445 274 V N 5.493 125.383 119.914 -0.040 0.000 2.409 274 V HA 0.463 4.583 4.120 0.000 0.000 0.291 274 V C 0.153 176.218 176.094 -0.048 0.000 1.020 274 V CA -0.831 61.368 62.300 -0.168 0.000 0.848 274 V CB 1.759 33.339 31.823 -0.406 0.000 0.990 274 V HN 0.793 nan 8.190 nan 0.000 0.430 275 R N 2.730 123.209 120.500 -0.035 0.000 2.220 275 R HA 0.454 4.794 4.340 0.000 0.000 0.340 275 R C 0.264 176.563 176.300 -0.001 0.000 1.076 275 R CA 0.034 56.188 56.100 0.090 0.000 0.920 275 R CB 1.197 31.576 30.300 0.133 0.000 1.062 275 R HN 0.737 nan 8.270 nan 0.000 0.469 276 S N 1.204 116.890 115.700 -0.023 0.000 2.623 276 S HA 0.467 4.937 4.470 0.000 0.000 0.287 276 S C -0.360 174.167 174.600 -0.122 0.000 1.123 276 S CA -0.501 57.667 58.200 -0.052 0.000 1.016 276 S CB 1.493 64.679 63.200 -0.024 0.000 1.233 276 S HN 0.451 nan 8.310 nan 0.000 0.512 277 S N -0.942 114.691 115.700 -0.112 0.000 2.536 277 S HA 0.432 4.902 4.470 0.000 0.000 0.287 277 S C 0.393 174.903 174.600 -0.149 0.000 1.101 277 S CA -0.787 57.326 58.200 -0.146 0.000 0.950 277 S CB 1.151 64.304 63.200 -0.078 0.000 1.056 277 S HN 0.735 nan 8.310 nan 0.000 0.481 278 R N 1.639 122.010 120.500 -0.216 0.000 2.297 278 R HA 0.072 4.412 4.340 0.000 0.000 0.197 278 R C 1.472 177.739 176.300 -0.054 0.000 0.943 278 R CA 1.181 57.180 56.100 -0.168 0.000 1.038 278 R CB -1.027 29.014 30.300 -0.431 0.000 0.957 278 R HN 0.672 nan 8.270 nan 0.000 0.484 279 T N -2.671 111.847 114.554 -0.061 0.000 2.708 279 T HA 0.038 4.388 4.350 0.000 0.000 0.266 279 T C 1.759 176.451 174.700 -0.013 0.000 1.037 279 T CA 1.449 63.531 62.100 -0.030 0.000 1.146 279 T CB -0.225 68.624 68.868 -0.032 0.000 0.865 279 T HN 0.502 nan 8.240 nan 0.000 0.435 280 G N 0.332 109.123 108.800 -0.014 0.000 2.480 280 G HA2 0.032 3.992 3.960 0.000 0.000 0.193 280 G HA3 0.032 3.992 3.960 0.000 0.000 0.193 280 G C 0.310 175.205 174.900 -0.009 0.000 1.004 280 G CA 0.342 45.437 45.100 -0.008 0.000 0.696 280 G HN 1.591 nan 8.290 nan 0.000 0.478 281 S N -1.194 114.499 115.700 -0.012 0.000 2.636 281 S HA 0.919 5.389 4.470 0.000 0.000 0.268 281 S C 0.236 174.831 174.600 -0.009 0.000 1.159 281 S CA 0.619 58.812 58.200 -0.011 0.000 0.815 281 S CB 1.650 64.834 63.200 -0.026 0.000 1.130 281 S HN 2.481 nan 8.310 nan 0.000 0.471 282 G N -0.085 108.712 108.800 -0.005 0.000 2.663 282 G HA2 0.119 4.079 3.960 0.000 0.000 0.686 282 G HA3 0.119 4.079 3.960 0.000 0.000 0.686 282 G C -1.139 173.774 174.900 0.022 0.000 1.288 282 G CA -0.529 44.571 45.100 0.001 0.000 0.836 282 G HN 1.062 nan 8.290 nan 0.000 0.584 283 I N 0.339 120.926 120.570 0.029 0.000 2.365 283 I HA 0.357 4.527 4.170 0.000 0.000 0.291 283 I C 0.882 177.025 176.117 0.044 0.000 1.004 283 I CA -0.593 60.739 61.300 0.053 0.000 1.311 283 I CB 1.195 39.231 38.000 0.060 0.000 1.401 283 I HN 0.344 nan 8.210 nan 0.000 0.491 284 V N 9.016 128.961 119.914 0.053 0.000 2.320 284 V HA 0.220 4.340 4.120 0.000 0.000 0.265 284 V C -1.861 174.272 176.094 0.065 0.000 1.048 284 V CA -1.384 60.940 62.300 0.040 0.000 0.865 284 V CB 0.880 32.716 31.823 0.022 0.000 1.043 284 V HN 0.615 nan 8.190 nan 0.000 0.474 285 P HA 0.328 nan 4.420 nan 0.000 0.274 285 P C -2.748 174.590 177.300 0.063 0.000 1.231 285 P CA -1.903 61.236 63.100 0.066 0.000 0.790 285 P CB 0.211 31.935 31.700 0.039 0.000 0.951 286 P HA 0.188 nan 4.420 nan 0.000 0.268 286 P C -0.671 176.648 177.300 0.032 0.000 1.204 286 P CA 0.739 63.876 63.100 0.062 0.000 0.768 286 P CB 0.184 31.923 31.700 0.064 0.000 0.842 287 D N 1.366 121.779 120.400 0.022 0.000 2.763 287 D HA 0.378 5.019 4.640 0.000 0.000 0.235 287 D C 0.461 176.762 176.300 0.002 0.000 1.334 287 D CA -0.634 53.372 54.000 0.010 0.000 0.950 287 D CB 1.349 42.154 40.800 0.007 0.000 1.433 287 D HN 0.170 nan 8.370 nan 0.000 0.580 288 A N 2.492 125.312 122.820 -0.000 0.000 2.066 288 A HA 0.162 4.482 4.320 0.000 0.000 0.218 288 A C 1.866 179.443 177.584 -0.013 0.000 1.157 288 A CA 1.413 53.447 52.037 -0.005 0.000 0.670 288 A CB -0.262 18.736 19.000 -0.004 0.000 0.804 288 A HN 0.569 nan 8.150 nan 0.000 0.453 289 G N -1.311 107.481 108.800 -0.013 0.000 2.650 289 G HA2 0.148 4.108 3.960 0.000 0.000 0.214 289 G HA3 0.148 4.108 3.960 0.000 0.000 0.214 289 G C 0.710 175.593 174.900 -0.028 0.000 1.136 289 G CA 0.078 45.166 45.100 -0.019 0.000 0.789 289 G HN 0.574 nan 8.290 nan 0.000 0.536 290 Q N 0.262 120.046 119.800 -0.027 0.000 2.306 290 Q HA 0.361 4.702 4.340 0.000 0.000 0.265 290 Q C -2.471 173.502 176.000 -0.046 0.000 1.022 290 Q CA -2.073 53.706 55.803 -0.040 0.000 0.853 290 Q CB 2.752 31.473 28.738 -0.028 0.000 1.327 290 Q HN 0.073 nan 8.270 nan 0.000 0.449 291 P HA 0.317 nan 4.420 nan 0.000 0.278 291 P C -0.102 177.159 177.300 -0.066 0.000 1.266 291 P CA 0.171 63.228 63.100 -0.072 0.000 0.807 291 P CB 0.661 32.298 31.700 -0.104 0.000 1.094 292 G N -0.672 108.095 108.800 -0.056 0.000 2.781 292 G HA2 -0.143 3.817 3.960 0.000 0.000 0.683 292 G HA3 -0.143 3.817 3.960 0.000 0.000 0.683 292 G C -0.739 174.130 174.900 -0.052 0.000 1.390 292 G CA -0.610 44.461 45.100 -0.050 0.000 0.850 292 G HN 0.546 nan 8.290 nan 0.000 0.557 293 L N -0.533 120.640 121.223 -0.083 0.000 2.454 293 L HA 0.689 5.029 4.340 0.000 0.000 0.256 293 L C 1.270 178.043 176.870 -0.161 0.000 1.136 293 L CA -0.844 53.923 54.840 -0.121 0.000 0.804 293 L CB 1.105 43.053 42.059 -0.184 0.000 1.181 293 L HN 0.926 nan 8.230 nan 0.000 0.469 294 V N -1.805 118.007 119.914 -0.170 0.000 2.547 294 V HA 0.600 4.720 4.120 0.000 0.000 0.299 294 V C 0.507 176.433 176.094 -0.280 0.000 1.040 294 V CA -0.435 61.779 62.300 -0.145 0.000 0.913 294 V CB 1.296 33.116 31.823 -0.006 0.000 0.992 294 V HN 0.847 nan 8.190 nan 0.000 0.449 295 A N 1.625 124.334 122.820 -0.185 0.000 2.251 295 A HA 0.180 4.500 4.320 0.000 0.000 0.209 295 A C 1.122 178.794 177.584 0.146 0.000 1.187 295 A CA 0.786 52.778 52.037 -0.076 0.000 0.823 295 A CB -0.936 18.065 19.000 0.001 0.000 0.846 295 A HN 1.349 nan 8.150 nan 0.000 0.486 296 D N -0.754 119.698 120.400 0.087 0.000 3.955 296 D HA -0.266 4.374 4.640 0.000 0.000 0.142 296 D C 1.172 177.555 176.300 0.139 0.000 0.877 296 D CA 2.756 56.855 54.000 0.166 0.000 1.100 296 D CB -1.255 39.675 40.800 0.217 0.000 0.533 296 D HN 0.672 nan 8.370 nan 0.000 0.546 297 S N 0.183 115.976 115.700 0.155 0.000 2.540 297 S HA 0.354 4.824 4.470 0.000 0.000 0.218 297 S C 1.007 175.669 174.600 0.104 0.000 0.977 297 S CA -0.347 57.925 58.200 0.120 0.000 0.918 297 S CB 0.000 63.282 63.200 0.137 0.000 0.806 297 S HN 0.354 nan 8.310 nan 0.000 0.496 298 L N 3.702 124.992 121.223 0.111 0.000 2.410 298 L HA 0.281 4.621 4.340 0.000 0.000 0.273 298 L C 0.929 177.825 176.870 0.043 0.000 1.152 298 L CA -0.451 54.420 54.840 0.050 0.000 0.855 298 L CB 0.751 42.863 42.059 0.089 0.000 1.129 298 L HN 0.364 nan 8.230 nan 0.000 0.463 299 S N 3.092 118.788 115.700 -0.007 0.000 2.589 299 S HA 0.212 4.682 4.470 0.000 0.000 0.265 299 S C -1.824 172.789 174.600 0.021 0.000 1.342 299 S CA -1.099 57.102 58.200 0.001 0.000 1.005 299 S CB 0.749 63.942 63.200 -0.011 0.000 0.909 299 S HN 0.419 nan 8.310 nan 0.000 0.555 300 P HA -0.072 nan 4.420 nan 0.000 0.216 300 P C 1.547 178.882 177.300 0.057 0.000 1.150 300 P CA 1.959 65.084 63.100 0.041 0.000 0.837 300 P CB -0.264 31.457 31.700 0.034 0.000 0.786 301 A N -0.061 122.784 122.820 0.041 0.000 1.873 301 A HA -0.197 4.123 4.320 0.000 0.000 0.215 301 A C 2.090 179.704 177.584 0.050 0.000 1.186 301 A CA 1.700 53.764 52.037 0.045 0.000 0.616 301 A CB -0.964 18.058 19.000 0.036 0.000 0.823 301 A HN 0.145 nan 8.150 nan 0.000 0.442 302 K N -0.111 120.285 120.400 -0.008 0.000 2.155 302 K HA -0.000 4.320 4.320 0.000 0.000 0.203 302 K C 2.251 178.870 176.600 0.033 0.000 1.052 302 K CA 1.189 57.428 56.287 -0.081 0.000 0.948 302 K CB -0.121 32.100 32.500 -0.466 0.000 0.728 302 K HN 0.389 nan 8.250 nan 0.000 0.448 303 S N 1.171 116.932 115.700 0.101 0.000 2.382 303 S HA -0.150 4.320 4.470 0.000 0.000 0.228 303 S C 1.900 176.670 174.600 0.283 0.000 1.027 303 S CA 1.097 59.484 58.200 0.312 0.000 0.991 303 S CB -0.141 63.260 63.200 0.336 0.000 0.823 303 S HN 0.315 nan 8.310 nan 0.000 0.469 304 R N 0.916 121.520 120.500 0.174 0.000 2.081 304 R HA -0.067 4.273 4.340 0.000 0.000 0.235 304 R C 1.937 178.305 176.300 0.112 0.000 1.131 304 R CA 1.297 57.481 56.100 0.140 0.000 0.960 304 R CB -0.286 30.076 30.300 0.104 0.000 0.856 304 R HN 0.268 nan 8.270 nan 0.000 0.436 305 I N 1.215 121.857 120.570 0.121 0.000 2.179 305 I HA -0.261 3.909 4.170 0.000 0.000 0.242 305 I C 2.387 178.444 176.117 -0.100 0.000 1.088 305 I CA 0.960 62.317 61.300 0.094 0.000 1.357 305 I CB -1.205 36.923 38.000 0.213 0.000 1.051 305 I HN 0.300 nan 8.210 nan 0.000 0.409 306 L N 0.613 121.775 121.223 -0.102 0.000 2.046 306 L HA -0.169 4.171 4.340 0.000 0.000 0.208 306 L C 2.311 178.962 176.870 -0.364 0.000 1.077 306 L CA 1.566 56.145 54.840 -0.435 0.000 0.747 306 L CB -0.823 40.901 42.059 -0.559 0.000 0.896 306 L HN 0.136 nan 8.230 nan 0.000 0.432 307 L N -0.791 120.427 121.223 -0.008 0.000 2.083 307 L HA -0.197 4.143 4.340 0.000 0.000 0.209 307 L C 2.489 179.373 176.870 0.023 0.000 1.083 307 L CA 2.155 57.089 54.840 0.157 0.000 0.752 307 L CB -0.588 41.646 42.059 0.293 0.000 0.899 307 L HN 0.464 nan 8.230 nan 0.000 0.433 308 M N -1.588 118.002 119.600 -0.017 0.000 2.159 308 M HA -0.210 4.271 4.480 0.000 0.000 0.263 308 M C 1.896 178.133 176.300 -0.106 0.000 1.063 308 M CA 1.809 57.097 55.300 -0.019 0.000 1.110 308 M CB -0.050 32.568 32.600 0.030 0.000 1.374 308 M HN 0.321 nan 8.290 nan 0.000 0.411 309 L N -0.592 120.450 121.223 -0.302 0.000 2.270 309 L HA 0.040 4.380 4.340 0.000 0.000 0.210 309 L C 2.586 179.220 176.870 -0.394 0.000 1.104 309 L CA 0.545 55.100 54.840 -0.476 0.000 0.804 309 L CB -0.731 40.760 42.059 -0.945 0.000 0.937 309 L HN 0.338 nan 8.230 nan 0.000 0.450 310 A N 0.126 122.743 122.820 -0.339 0.000 2.014 310 A HA -0.041 4.279 4.320 0.000 0.000 0.218 310 A C 2.138 179.796 177.584 0.123 0.000 1.163 310 A CA 0.943 52.980 52.037 -0.001 0.000 0.652 310 A CB -0.408 18.671 19.000 0.131 0.000 0.808 310 A HN 0.361 nan 8.150 nan 0.000 0.449 311 L N 0.167 121.427 121.223 0.061 0.000 2.478 311 L HA -0.071 4.269 4.340 0.000 0.000 0.223 311 L C 2.646 179.554 176.870 0.063 0.000 1.140 311 L CA 1.351 56.238 54.840 0.078 0.000 0.842 311 L CB -0.361 41.737 42.059 0.066 0.000 0.953 311 L HN 0.622 nan 8.230 nan 0.000 0.452 312 T N -4.366 110.215 114.554 0.045 0.000 3.043 312 T HA -0.021 4.329 4.350 0.000 0.000 0.263 312 T C 1.840 176.576 174.700 0.059 0.000 1.094 312 T CA 0.353 62.478 62.100 0.042 0.000 1.127 312 T CB 0.128 69.008 68.868 0.021 0.000 0.905 312 T HN 0.087 nan 8.240 nan 0.000 0.490 313 K N 0.534 120.988 120.400 0.092 0.000 2.172 313 K HA 0.286 4.606 4.320 0.000 0.000 0.203 313 K C 1.130 177.797 176.600 0.112 0.000 1.040 313 K CA 0.746 57.090 56.287 0.096 0.000 0.974 313 K CB 0.155 32.719 32.500 0.107 0.000 0.857 313 K HN 0.417 nan 8.250 nan 0.000 0.464 314 T N -0.853 113.793 114.554 0.153 0.000 2.792 314 T HA 0.226 4.576 4.350 0.000 0.000 0.303 314 T C -0.243 174.532 174.700 0.125 0.000 1.310 314 T CA -0.317 61.862 62.100 0.132 0.000 1.007 314 T CB 1.721 70.676 68.868 0.145 0.000 1.335 314 T HN 0.210 nan 8.240 nan 0.000 0.504 315 T N -0.631 113.979 114.554 0.093 0.000 3.043 315 T HA 0.310 4.660 4.350 0.000 0.000 0.272 315 T C 0.470 175.212 174.700 0.071 0.000 0.990 315 T CA -0.333 61.816 62.100 0.082 0.000 0.897 315 T CB -0.172 68.732 68.868 0.060 0.000 1.111 315 T HN 0.439 nan 8.240 nan 0.000 0.529 316 N N 3.349 122.089 118.700 0.067 0.000 2.438 316 N HA 0.187 4.927 4.740 0.000 0.000 0.267 316 N C -1.866 173.673 175.510 0.048 0.000 1.222 316 N CA -1.920 51.157 53.050 0.045 0.000 0.930 316 N CB 1.613 40.117 38.487 0.028 0.000 1.083 316 N HN 0.025 nan 8.380 nan 0.000 0.476 317 P HA -0.089 nan 4.420 nan 0.000 0.218 317 P C 0.695 178.015 177.300 0.033 0.000 1.148 317 P CA 1.229 64.353 63.100 0.040 0.000 0.822 317 P CB 0.200 31.914 31.700 0.024 0.000 0.784 318 A N -0.706 122.124 122.820 0.017 0.000 1.930 318 A HA -0.117 4.203 4.320 0.000 0.000 0.217 318 A C 2.271 179.840 177.584 -0.024 0.000 1.175 318 A CA 1.630 53.672 52.037 0.009 0.000 0.627 318 A CB -1.562 17.439 19.000 0.002 0.000 0.815 318 A HN 0.045 nan 8.150 nan 0.000 0.443 319 V N 0.206 120.081 119.914 -0.065 0.000 2.379 319 V HA -0.202 3.918 4.120 0.000 0.000 0.245 319 V C 2.361 178.248 176.094 -0.345 0.000 1.044 319 V CA 1.743 63.908 62.300 -0.225 0.000 1.036 319 V CB -0.679 31.029 31.823 -0.191 0.000 0.664 319 V HN 0.555 nan 8.190 nan 0.000 0.453 320 I N -0.002 120.559 120.570 -0.015 0.000 2.315 320 I HA -0.250 3.920 4.170 0.000 0.000 0.248 320 I C 2.615 178.928 176.117 0.326 0.000 1.117 320 I CA 1.393 62.857 61.300 0.273 0.000 1.404 320 I CB -0.321 37.867 38.000 0.312 0.000 1.071 320 I HN 0.332 nan 8.210 nan 0.000 0.419 321 Q N 1.216 121.110 119.800 0.158 0.000 2.119 321 Q HA -0.214 4.126 4.340 0.000 0.000 0.201 321 Q C 1.628 177.742 176.000 0.190 0.000 0.972 321 Q CA 1.744 57.632 55.803 0.142 0.000 0.847 321 Q CB -0.137 28.659 28.738 0.096 0.000 0.903 321 Q HN 0.390 nan 8.270 nan 0.000 0.433 322 D N -1.018 119.452 120.400 0.117 0.000 2.144 322 D HA -0.158 4.482 4.640 0.000 0.000 0.199 322 D C 1.571 178.007 176.300 0.227 0.000 0.984 322 D CA 1.114 55.191 54.000 0.128 0.000 0.834 322 D CB -0.298 40.477 40.800 -0.043 0.000 0.955 322 D HN 0.461 nan 8.370 nan 0.000 0.465 323 Y N -0.469 120.008 120.300 0.296 0.000 2.181 323 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 323 Y C 2.240 178.300 175.900 0.267 0.000 1.146 323 Y CA 0.335 58.644 58.100 0.349 0.000 1.164 323 Y CB -0.347 38.241 38.460 0.214 0.000 0.982 323 Y HN -0.094 nan 8.280 nan 0.000 0.515 324 F N -0.942 119.160 119.950 0.253 0.000 2.269 324 F HA -0.223 4.304 4.527 0.000 0.000 0.301 324 F C 2.125 177.926 175.800 0.002 0.000 1.082 324 F CA 1.269 59.309 58.000 0.068 0.000 1.360 324 F CB -0.196 38.746 39.000 -0.097 0.000 1.041 324 F HN 0.245 nan 8.300 nan 0.000 0.512 325 H N -1.902 117.370 119.070 0.337 0.000 2.562 325 H HA 0.326 4.882 4.556 0.000 0.000 0.267 325 H C 2.010 177.444 175.328 0.178 0.000 0.959 325 H CA 0.962 57.143 56.048 0.222 0.000 1.204 325 H CB 0.039 29.897 29.762 0.162 0.000 1.430 325 H HN 0.275 nan 8.280 nan 0.000 0.545 326 A N -0.195 122.806 122.820 0.302 0.000 2.035 326 A HA 0.159 4.480 4.320 0.000 0.000 0.208 326 A C 0.399 177.988 177.584 0.008 0.000 1.206 326 A CA 0.002 52.119 52.037 0.133 0.000 0.773 326 A CB 0.097 19.149 19.000 0.087 0.000 0.878 326 A HN 0.109 nan 8.150 nan 0.000 0.469 327 Y N 0.000 120.397 120.300 0.162 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 327 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758