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 2hln_1_J DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA 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 0.000 175.505 175.510 -0.009 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 L N 2.791 124.008 121.223 -0.010 0.000 2.499 4 L HA 0.264 4.604 4.340 0.000 0.000 0.281 4 L C -1.728 175.132 176.870 -0.017 0.000 1.234 4 L CA -1.103 53.728 54.840 -0.015 0.000 0.839 4 L CB -0.159 41.891 42.059 -0.016 0.000 1.104 4 L HN 0.426 nan 8.230 nan 0.000 0.500 5 P HA 0.119 nan 4.420 nan 0.000 0.274 5 P C -1.267 176.019 177.300 -0.023 0.000 1.246 5 P CA -0.404 62.683 63.100 -0.022 0.000 0.795 5 P CB 0.467 32.151 31.700 -0.026 0.000 1.006 6 N N 1.400 120.087 118.700 -0.021 0.000 2.476 6 N HA 0.338 5.078 4.740 0.000 0.000 0.257 6 N C -0.794 174.700 175.510 -0.025 0.000 0.970 6 N CA -0.208 52.829 53.050 -0.022 0.000 0.938 6 N CB 0.548 39.025 38.487 -0.017 0.000 1.144 6 N HN 0.214 nan 8.380 nan 0.000 0.500 7 I N 1.515 122.067 120.570 -0.030 0.000 2.603 7 I HA 0.462 4.632 4.170 0.000 0.000 0.300 7 I C 0.019 176.115 176.117 -0.035 0.000 1.017 7 I CA -0.998 60.281 61.300 -0.035 0.000 1.098 7 I CB 1.877 39.850 38.000 -0.045 0.000 1.279 7 I HN 0.004 nan 8.210 nan 0.000 0.437 8 V N 6.051 125.942 119.914 -0.038 0.000 2.409 8 V HA 0.444 4.564 4.120 0.000 0.000 0.291 8 V C 0.153 176.218 176.094 -0.049 0.000 1.020 8 V CA -0.570 61.707 62.300 -0.038 0.000 0.848 8 V CB 2.084 33.887 31.823 -0.034 0.000 0.990 8 V HN 0.429 nan 8.190 nan 0.000 0.430 9 I N 5.918 126.461 120.570 -0.045 0.000 2.312 9 I HA 0.263 4.433 4.170 0.000 0.000 0.291 9 I C -0.802 175.285 176.117 -0.051 0.000 1.031 9 I CA -0.399 60.870 61.300 -0.052 0.000 1.293 9 I CB 1.124 39.101 38.000 -0.039 0.000 1.403 9 I HN 0.350 nan 8.210 nan 0.000 0.484 10 L N 7.035 128.215 121.223 -0.071 0.000 2.257 10 L HA 0.466 4.806 4.340 0.000 0.000 0.290 10 L C 0.445 177.283 176.870 -0.054 0.000 1.044 10 L CA -0.033 54.768 54.840 -0.064 0.000 0.810 10 L CB 1.235 43.245 42.059 -0.081 0.000 1.193 10 L HN 0.605 nan 8.230 nan 0.000 0.425 11 A N 1.803 124.603 122.820 -0.034 0.000 2.260 11 A HA 0.574 4.894 4.320 0.000 0.000 0.308 11 A C 0.863 178.435 177.584 -0.019 0.000 1.254 11 A CA 0.155 52.178 52.037 -0.023 0.000 0.874 11 A CB 0.255 19.243 19.000 -0.019 0.000 1.153 11 A HN 0.843 nan 8.150 nan 0.000 0.527 12 T N -0.554 113.991 114.554 -0.015 0.000 2.959 12 T HA 0.552 4.902 4.350 0.000 0.000 0.254 12 T C 0.816 175.476 174.700 -0.067 0.000 1.003 12 T CA 0.743 62.830 62.100 -0.022 0.000 0.950 12 T CB 0.059 68.944 68.868 0.028 0.000 1.090 12 T HN 2.269 nan 8.240 nan 0.000 0.503 13 G N -0.821 107.938 108.800 -0.068 0.000 2.357 13 G HA2 0.514 4.474 3.960 0.000 0.000 0.289 13 G HA3 0.514 4.474 3.960 0.000 0.000 0.289 13 G C -0.236 174.622 174.900 -0.071 0.000 1.302 13 G CA -0.182 44.870 45.100 -0.079 0.000 0.936 13 G HN 1.670 nan 8.290 nan 0.000 0.513 14 G N -2.557 106.209 108.800 -0.056 0.000 2.459 14 G HA2 0.425 4.385 3.960 0.000 0.000 0.685 14 G HA3 0.425 4.385 3.960 0.000 0.000 0.685 14 G C 0.458 175.357 174.900 -0.001 0.000 1.303 14 G CA 0.771 45.859 45.100 -0.020 0.000 0.907 14 G HN 1.964 nan 8.290 nan 0.000 0.632 15 T N 0.057 114.621 114.554 0.016 0.000 3.113 15 T HA 0.121 4.471 4.350 0.000 0.000 0.256 15 T C 2.359 177.071 174.700 0.020 0.000 1.131 15 T CA 1.369 63.479 62.100 0.017 0.000 1.074 15 T CB -0.398 68.484 68.868 0.022 0.000 0.944 15 T HN 0.663 nan 8.240 nan 0.000 0.516 16 I N 0.678 121.264 120.570 0.026 0.000 2.454 16 I HA 0.118 4.288 4.170 0.000 0.000 0.254 16 I C 1.076 177.204 176.117 0.018 0.000 1.156 16 I CA 0.330 61.647 61.300 0.027 0.000 1.433 16 I CB -0.269 37.752 38.000 0.034 0.000 1.082 16 I HN 0.259 nan 8.210 nan 0.000 0.432 36 V N -0.376 119.535 119.914 -0.006 0.000 2.992 36 V HA 0.161 4.281 4.120 0.000 0.000 0.250 36 V C 1.870 177.962 176.094 -0.004 0.000 1.090 36 V CA 1.923 64.219 62.300 -0.007 0.000 1.101 36 V CB 0.095 31.912 31.823 -0.010 0.000 0.743 36 V HN 0.648 nan 8.190 nan 0.000 0.468 37 E N 0.040 120.238 120.200 -0.004 0.000 2.427 37 E HA -0.053 4.297 4.350 0.000 0.000 0.196 37 E C 1.994 178.595 176.600 0.001 0.000 1.028 37 E CA 1.088 57.487 56.400 -0.002 0.000 0.864 37 E CB -0.075 29.624 29.700 -0.002 0.000 0.813 37 E HN 0.607 nan 8.360 nan 0.000 0.514 38 T N 1.104 115.658 114.554 0.001 0.000 3.035 38 T HA 0.012 4.362 4.350 0.000 0.000 0.268 38 T C 1.950 176.653 174.700 0.006 0.000 1.109 38 T CA 0.444 62.546 62.100 0.003 0.000 1.119 38 T CB 0.084 68.954 68.868 0.002 0.000 0.900 38 T HN 0.127 nan 8.240 nan 0.000 0.503 39 L N 0.043 121.270 121.223 0.006 0.000 2.162 39 L HA 0.200 4.540 4.340 0.000 0.000 0.205 39 L C 2.230 179.109 176.870 0.014 0.000 1.086 39 L CA 0.839 55.685 54.840 0.010 0.000 0.778 39 L CB -0.401 41.664 42.059 0.009 0.000 0.928 39 L HN 0.240 nan 8.230 nan 0.000 0.446 40 I N -0.432 120.144 120.570 0.010 0.000 2.676 40 I HA -0.192 3.978 4.170 0.000 0.000 0.259 40 I C 2.379 178.504 176.117 0.014 0.000 1.194 40 I CA 0.710 62.017 61.300 0.012 0.000 1.473 40 I CB -0.211 37.792 38.000 0.005 0.000 1.096 40 I HN 0.356 nan 8.210 nan 0.000 0.443 41 Q N 0.693 120.500 119.800 0.011 0.000 2.250 41 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 41 Q C 2.426 178.433 176.000 0.012 0.000 0.941 41 Q CA 1.273 57.082 55.803 0.010 0.000 0.872 41 Q CB -0.176 28.566 28.738 0.006 0.000 0.965 41 Q HN 0.501 nan 8.270 nan 0.000 0.480 42 A N 0.585 123.413 122.820 0.013 0.000 2.014 42 A HA 0.042 4.362 4.320 0.000 0.000 0.218 42 A C 1.062 178.657 177.584 0.018 0.000 1.163 42 A CA 0.615 52.660 52.037 0.013 0.000 0.652 42 A CB 0.345 19.353 19.000 0.012 0.000 0.808 42 A HN 0.113 nan 8.150 nan 0.000 0.449 43 V N 1.409 121.340 119.914 0.028 0.000 2.276 43 V HA 0.210 4.330 4.120 0.000 0.000 0.268 43 V C -1.956 174.168 176.094 0.050 0.000 1.032 43 V CA -0.872 61.455 62.300 0.044 0.000 0.810 43 V CB 1.270 33.134 31.823 0.069 0.000 1.060 43 V HN 0.292 nan 8.190 nan 0.000 0.446 44 P HA -0.013 nan 4.420 nan 0.000 0.237 44 P C 0.813 178.147 177.300 0.057 0.000 1.178 44 P CA 0.621 63.743 63.100 0.037 0.000 0.766 44 P CB 0.625 32.338 31.700 0.022 0.000 0.876 45 E N -0.175 120.076 120.200 0.086 0.000 2.478 45 E HA 0.009 4.359 4.350 0.000 0.000 0.198 45 E C 1.798 178.527 176.600 0.215 0.000 1.046 45 E CA 0.385 56.872 56.400 0.146 0.000 0.870 45 E CB -0.861 28.913 29.700 0.124 0.000 0.818 45 E HN 0.297 nan 8.360 nan 0.000 0.527 46 L N 0.341 121.649 121.223 0.143 0.000 2.465 46 L HA -0.074 4.266 4.340 0.000 0.000 0.224 46 L C 1.772 178.654 176.870 0.020 0.000 1.145 46 L CA 0.791 55.668 54.840 0.062 0.000 0.834 46 L CB -0.180 41.900 42.059 0.035 0.000 0.944 46 L HN 0.076 nan 8.230 nan 0.000 0.451 47 K N -0.434 119.988 120.400 0.036 0.000 2.211 47 K HA -0.085 4.235 4.320 0.000 0.000 0.203 47 K C 1.923 178.532 176.600 0.014 0.000 1.050 47 K CA 1.470 57.768 56.287 0.019 0.000 0.945 47 K CB -0.150 32.364 32.500 0.022 0.000 0.732 47 K HN 0.247 nan 8.250 nan 0.000 0.451 48 T N 1.482 116.055 114.554 0.031 0.000 2.985 48 T HA 0.037 4.387 4.350 0.000 0.000 0.266 48 T C 1.777 176.471 174.700 -0.009 0.000 1.076 48 T CA 0.615 62.730 62.100 0.026 0.000 1.135 48 T CB 0.021 68.928 68.868 0.064 0.000 0.890 48 T HN 0.075 nan 8.240 nan 0.000 0.480 49 L N 0.201 121.396 121.223 -0.047 0.000 2.022 49 L HA 0.337 4.678 4.340 0.000 0.000 0.204 49 L C 1.230 178.056 176.870 -0.073 0.000 1.076 49 L CA 0.722 55.497 54.840 -0.107 0.000 0.749 49 L CB -0.304 41.621 42.059 -0.223 0.000 0.903 49 L HN 0.273 nan 8.230 nan 0.000 0.439 50 A N -1.580 121.205 122.820 -0.060 0.000 2.536 50 A HA 0.447 4.767 4.320 0.000 0.000 0.293 50 A C -1.436 176.129 177.584 -0.031 0.000 1.119 50 A CA -0.744 51.267 52.037 -0.043 0.000 0.654 50 A CB 0.609 19.579 19.000 -0.050 0.000 1.291 50 A HN 0.094 nan 8.150 nan 0.000 0.439 51 N N 1.344 120.028 118.700 -0.026 0.000 2.401 51 N HA 0.400 5.140 4.740 0.000 0.000 0.255 51 N C -0.809 174.688 175.510 -0.022 0.000 1.110 51 N CA 0.054 53.092 53.050 -0.020 0.000 0.949 51 N CB 0.540 39.017 38.487 -0.016 0.000 1.110 51 N HN 0.457 nan 8.380 nan 0.000 0.490 52 I N 1.904 122.462 120.570 -0.020 0.000 2.359 52 I HA 0.307 4.477 4.170 0.000 0.000 0.294 52 I C 0.470 176.577 176.117 -0.017 0.000 0.987 52 I CA -0.440 60.847 61.300 -0.022 0.000 1.225 52 I CB 0.886 38.873 38.000 -0.021 0.000 1.366 52 I HN 0.152 nan 8.210 nan 0.000 0.466 53 K N 3.983 124.371 120.400 -0.020 0.000 2.426 53 K HA 0.599 4.919 4.320 0.000 0.000 0.254 53 K C -0.088 176.500 176.600 -0.020 0.000 0.936 53 K CA -0.576 55.701 56.287 -0.017 0.000 0.801 53 K CB 2.588 35.078 32.500 -0.016 0.000 1.139 53 K HN 0.831 nan 8.250 nan 0.000 0.424 54 G N 2.671 111.461 108.800 -0.017 0.000 2.415 54 G HA2 0.373 4.333 3.960 0.000 0.000 0.317 54 G HA3 0.373 4.333 3.960 0.000 0.000 0.317 54 G C -0.723 174.167 174.900 -0.017 0.000 1.152 54 G CA -0.249 44.841 45.100 -0.018 0.000 0.956 54 G HN 0.422 nan 8.290 nan 0.000 0.458 55 E N 0.468 120.655 120.200 -0.020 0.000 2.235 55 E HA 0.517 4.867 4.350 0.000 0.000 0.265 55 E C -0.310 176.279 176.600 -0.020 0.000 0.940 55 E CA -0.647 55.742 56.400 -0.018 0.000 0.819 55 E CB 2.223 31.912 29.700 -0.018 0.000 1.206 55 E HN 0.533 nan 8.360 nan 0.000 0.409 56 Q N 1.222 121.013 119.800 -0.016 0.000 2.340 56 Q HA 0.426 4.766 4.340 0.000 0.000 0.268 56 Q C -0.712 175.280 176.000 -0.014 0.000 1.031 56 Q CA -0.429 55.364 55.803 -0.016 0.000 0.804 56 Q CB 1.590 30.319 28.738 -0.014 0.000 1.286 56 Q HN 0.459 nan 8.270 nan 0.000 0.448 57 V N 1.657 121.563 119.914 -0.014 0.000 2.690 57 V HA 0.463 4.583 4.120 0.000 0.000 0.240 57 V C 0.278 176.366 176.094 -0.010 0.000 1.078 57 V CA 1.093 63.387 62.300 -0.009 0.000 1.102 57 V CB 0.687 32.507 31.823 -0.004 0.000 0.800 57 V HN 0.780 nan 8.190 nan 0.000 0.479 58 A N -1.082 121.729 122.820 -0.014 0.000 2.583 58 A HA 0.747 5.067 4.320 0.000 0.000 0.289 58 A C -0.151 177.417 177.584 -0.026 0.000 1.151 58 A CA 0.354 52.379 52.037 -0.020 0.000 0.695 58 A CB 1.629 20.616 19.000 -0.023 0.000 1.290 58 A HN -0.015 nan 8.150 nan 0.000 0.419 59 S N -0.290 115.393 115.700 -0.029 0.000 2.941 59 S HA 0.423 4.893 4.470 0.000 0.000 0.248 59 S C -0.499 174.080 174.600 -0.035 0.000 0.962 59 S CA -0.152 58.030 58.200 -0.030 0.000 1.092 59 S CB -1.177 62.011 63.200 -0.021 0.000 1.113 59 S HN 1.003 nan 8.310 nan 0.000 0.512 60 I N -0.469 120.073 120.570 -0.047 0.000 2.822 60 I HA 0.892 5.062 4.170 0.000 0.000 0.312 60 I C 0.771 176.845 176.117 -0.071 0.000 1.011 60 I CA -1.160 60.111 61.300 -0.049 0.000 1.105 60 I CB 0.070 38.045 38.000 -0.042 0.000 1.291 60 I HN 0.069 nan 8.210 nan 0.000 0.474 61 G N 1.038 109.804 108.800 -0.056 0.000 2.527 61 G HA2 0.361 4.321 3.960 0.000 0.000 0.248 61 G HA3 0.361 4.321 3.960 0.000 0.000 0.248 61 G C 0.808 175.659 174.900 -0.082 0.000 1.231 61 G CA 0.044 45.107 45.100 -0.061 0.000 0.838 61 G HN 0.996 nan 8.290 nan 0.000 0.570 62 S N 0.179 115.821 115.700 -0.098 0.000 2.419 62 S HA -0.165 4.305 4.470 0.000 0.000 0.233 62 S C 1.866 176.467 174.600 0.002 0.000 1.016 62 S CA 1.576 59.726 58.200 -0.083 0.000 0.974 62 S CB -0.163 63.033 63.200 -0.007 0.000 0.786 62 S HN 0.775 nan 8.310 nan 0.000 0.492 63 E N 2.256 122.457 120.200 0.001 0.000 2.204 63 E HA -0.138 4.212 4.350 0.000 0.000 0.195 63 E C 0.786 177.384 176.600 -0.003 0.000 0.990 63 E CA 1.004 57.408 56.400 0.006 0.000 0.821 63 E CB -0.650 29.050 29.700 -0.000 0.000 0.750 63 E HN 0.548 nan 8.360 nan 0.000 0.477 64 N N 0.333 119.023 118.700 -0.015 0.000 2.230 64 N HA 0.076 4.816 4.740 0.000 0.000 0.202 64 N C 0.039 175.536 175.510 -0.021 0.000 1.119 64 N CA -0.177 52.862 53.050 -0.018 0.000 0.851 64 N CB 0.062 38.536 38.487 -0.022 0.000 0.990 64 N HN 0.174 nan 8.380 nan 0.000 0.497 65 M N 1.334 120.924 119.600 -0.017 0.000 2.269 65 M HA 0.037 4.517 4.480 0.000 0.000 0.350 65 M C 0.333 176.627 176.300 -0.010 0.000 1.429 65 M CA 0.388 55.683 55.300 -0.009 0.000 1.063 65 M CB 0.357 32.980 32.600 0.038 0.000 1.841 65 M HN -0.108 nan 8.290 nan 0.000 0.455 66 T N 1.965 116.501 114.554 -0.029 0.000 2.949 66 T HA 0.386 4.736 4.350 0.000 0.000 0.287 66 T C 0.855 175.501 174.700 -0.089 0.000 1.034 66 T CA -0.209 61.865 62.100 -0.044 0.000 1.018 66 T CB 1.478 70.326 68.868 -0.034 0.000 1.135 66 T HN 0.768 nan 8.240 nan 0.000 0.532 67 S N 0.722 116.364 115.700 -0.096 0.000 2.423 67 S HA -0.087 4.383 4.470 0.000 0.000 0.231 67 S C 1.287 175.800 174.600 -0.146 0.000 1.014 67 S CA 1.658 59.762 58.200 -0.160 0.000 0.965 67 S CB -0.582 62.570 63.200 -0.079 0.000 0.785 67 S HN 0.706 nan 8.310 nan 0.000 0.495 68 D N 0.885 121.238 120.400 -0.078 0.000 2.144 68 D HA -0.048 4.592 4.640 0.000 0.000 0.200 68 D C 1.986 178.250 176.300 -0.059 0.000 0.978 68 D CA 1.029 54.999 54.000 -0.050 0.000 0.833 68 D CB -0.409 40.375 40.800 -0.026 0.000 0.961 68 D HN 0.341 nan 8.370 nan 0.000 0.470 69 V N 0.967 120.839 119.914 -0.071 0.000 2.548 69 V HA -0.118 4.002 4.120 0.000 0.000 0.249 69 V C 2.566 178.607 176.094 -0.088 0.000 1.055 69 V CA 0.707 62.973 62.300 -0.056 0.000 1.065 69 V CB -0.330 31.472 31.823 -0.036 0.000 0.681 69 V HN 0.176 nan 8.190 nan 0.000 0.462 70 L N -0.671 120.428 121.223 -0.207 0.000 2.083 70 L HA -0.163 4.177 4.340 0.000 0.000 0.209 70 L C 2.376 179.098 176.870 -0.246 0.000 1.083 70 L CA 1.438 56.036 54.840 -0.402 0.000 0.752 70 L CB -0.414 41.019 42.059 -1.044 0.000 0.899 70 L HN 0.314 nan 8.230 nan 0.000 0.433 71 L N -0.972 120.173 121.223 -0.131 0.000 2.056 71 L HA -0.191 4.149 4.340 0.000 0.000 0.207 71 L C 2.596 179.500 176.870 0.057 0.000 1.078 71 L CA 1.497 56.371 54.840 0.058 0.000 0.749 71 L CB -0.791 41.300 42.059 0.054 0.000 0.901 71 L HN 0.252 nan 8.230 nan 0.000 0.433 72 T N 0.116 114.679 114.554 0.015 0.000 2.746 72 T HA -0.189 4.161 4.350 0.000 0.000 0.267 72 T C 1.808 176.526 174.700 0.030 0.000 1.039 72 T CA 1.243 63.354 62.100 0.019 0.000 1.142 72 T CB -0.257 68.614 68.868 0.004 0.000 0.866 72 T HN 0.098 nan 8.240 nan 0.000 0.444 73 L N 1.196 122.438 121.223 0.031 0.000 2.017 73 L HA 0.028 4.368 4.340 0.000 0.000 0.208 73 L C 2.630 179.549 176.870 0.082 0.000 1.073 73 L CA 1.791 56.660 54.840 0.049 0.000 0.745 73 L CB -1.056 41.042 42.059 0.066 0.000 0.894 73 L HN 0.200 nan 8.230 nan 0.000 0.432 74 S N -1.069 114.715 115.700 0.140 0.000 2.399 74 S HA -0.206 4.264 4.470 0.000 0.000 0.231 74 S C 2.031 176.692 174.600 0.102 0.000 1.022 74 S CA 1.459 59.765 58.200 0.176 0.000 0.983 74 S CB -0.180 63.213 63.200 0.323 0.000 0.803 74 S HN 0.536 nan 8.310 nan 0.000 0.480 75 K N 0.311 120.760 120.400 0.082 0.000 2.025 75 K HA -0.026 4.294 4.320 0.000 0.000 0.207 75 K C 2.459 179.079 176.600 0.034 0.000 1.049 75 K CA 1.304 57.622 56.287 0.052 0.000 0.933 75 K CB -0.232 32.294 32.500 0.044 0.000 0.714 75 K HN 0.132 nan 8.250 nan 0.000 0.438 76 R N 1.370 121.887 120.500 0.028 0.000 2.081 76 R HA -0.093 4.247 4.340 0.000 0.000 0.235 76 R C 1.926 178.232 176.300 0.009 0.000 1.131 76 R CA 1.248 57.356 56.100 0.014 0.000 0.960 76 R CB -0.727 29.577 30.300 0.006 0.000 0.856 76 R HN -0.028 nan 8.270 nan 0.000 0.436 77 V N 1.515 121.438 119.914 0.015 0.000 2.332 77 V HA -0.258 3.862 4.120 0.000 0.000 0.248 77 V C 1.663 177.765 176.094 0.012 0.000 1.055 77 V CA 2.169 64.474 62.300 0.008 0.000 1.038 77 V CB -0.636 31.199 31.823 0.020 0.000 0.651 77 V HN 0.408 nan 8.190 nan 0.000 0.450 78 N N -0.184 118.529 118.700 0.022 0.000 2.381 78 N HA -0.116 4.624 4.740 0.000 0.000 0.182 78 N C 1.784 177.300 175.510 0.009 0.000 1.025 78 N CA 0.972 54.032 53.050 0.016 0.000 0.888 78 N CB -0.102 38.397 38.487 0.020 0.000 0.965 78 N HN 0.625 nan 8.380 nan 0.000 0.438 79 E N 0.267 120.472 120.200 0.008 0.000 2.112 79 E HA 0.046 4.396 4.350 0.000 0.000 0.190 79 E C 1.864 178.464 176.600 -0.000 0.000 0.979 79 E CA 0.382 56.784 56.400 0.004 0.000 0.814 79 E CB 0.075 29.778 29.700 0.005 0.000 0.762 79 E HN 0.261 nan 8.360 nan 0.000 0.460 80 L N 0.659 121.881 121.223 -0.003 0.000 2.072 80 L HA -0.110 4.230 4.340 0.000 0.000 0.205 80 L C 2.244 179.110 176.870 -0.007 0.000 1.079 80 L CA 0.779 55.615 54.840 -0.007 0.000 0.752 80 L CB -0.216 41.835 42.059 -0.013 0.000 0.906 80 L HN 0.147 nan 8.230 nan 0.000 0.436 81 L N -0.428 120.792 121.223 -0.004 0.000 2.552 81 L HA -0.030 4.310 4.340 0.000 0.000 0.227 81 L C 2.569 179.437 176.870 -0.002 0.000 1.146 81 L CA 0.297 55.135 54.840 -0.003 0.000 0.858 81 L CB -0.567 41.493 42.059 0.001 0.000 0.969 81 L HN 0.202 nan 8.230 nan 0.000 0.451 82 A N 0.874 123.693 122.820 -0.002 0.000 1.970 82 A HA -0.046 4.274 4.320 0.000 0.000 0.216 82 A C 1.322 178.904 177.584 -0.003 0.000 1.170 82 A CA 0.242 52.278 52.037 -0.002 0.000 0.645 82 A CB -0.165 18.835 19.000 -0.001 0.000 0.816 82 A HN 0.438 nan 8.150 nan 0.000 0.447 83 R N -0.189 120.309 120.500 -0.004 0.000 2.500 83 R HA 0.464 4.804 4.340 0.000 0.000 0.277 83 R C 0.847 177.144 176.300 -0.006 0.000 1.026 83 R CA 0.299 56.396 56.100 -0.005 0.000 1.058 83 R CB 0.667 30.964 30.300 -0.005 0.000 1.078 83 R HN 0.121 nan 8.270 nan 0.000 0.509 84 S N -0.112 115.584 115.700 -0.006 0.000 2.453 84 S HA -0.155 4.315 4.470 0.000 0.000 0.231 84 S C 0.983 175.578 174.600 -0.008 0.000 1.005 84 S CA 0.816 59.012 58.200 -0.006 0.000 0.949 84 S CB -0.302 62.894 63.200 -0.006 0.000 0.774 84 S HN 0.847 nan 8.310 nan 0.000 0.510 85 D N 1.309 121.705 120.400 -0.008 0.000 2.324 85 D HA 0.053 4.693 4.640 0.000 0.000 0.235 85 D C -0.033 176.261 176.300 -0.011 0.000 1.095 85 D CA -0.039 53.956 54.000 -0.009 0.000 0.871 85 D CB -0.167 40.628 40.800 -0.008 0.000 0.906 85 D HN 0.326 nan 8.370 nan 0.000 0.522 86 V N 1.384 121.292 119.914 -0.011 0.000 2.443 86 V HA 0.129 4.249 4.120 0.000 0.000 0.293 86 V C 0.176 176.262 176.094 -0.013 0.000 1.021 86 V CA -0.702 61.590 62.300 -0.014 0.000 0.848 86 V CB 1.980 33.795 31.823 -0.014 0.000 0.998 86 V HN -0.125 nan 8.190 nan 0.000 0.424 87 D N 3.225 123.616 120.400 -0.015 0.000 2.277 87 D HA 0.234 4.874 4.640 0.000 0.000 0.209 87 D C 0.876 177.168 176.300 -0.014 0.000 0.970 87 D CA 1.240 55.231 54.000 -0.014 0.000 0.874 87 D CB 1.179 41.970 40.800 -0.015 0.000 0.982 87 D HN 0.706 nan 8.370 nan 0.000 0.504 88 G N -0.588 108.200 108.800 -0.019 0.000 2.660 88 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 88 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 88 G C -1.790 173.090 174.900 -0.032 0.000 1.432 88 G CA -0.409 44.679 45.100 -0.021 0.000 0.807 88 G HN -0.074 nan 8.290 nan 0.000 0.485 89 V N 0.282 120.172 119.914 -0.041 0.000 2.577 89 V HA 0.535 4.655 4.120 0.000 0.000 0.303 89 V C -0.415 175.622 176.094 -0.096 0.000 1.042 89 V CA -0.684 61.577 62.300 -0.066 0.000 0.872 89 V CB 1.713 33.494 31.823 -0.070 0.000 0.998 89 V HN 0.626 nan 8.190 nan 0.000 0.423 90 V N 6.496 126.348 119.914 -0.103 0.000 2.347 90 V HA 0.482 4.602 4.120 0.000 0.000 0.280 90 V C -0.077 175.910 176.094 -0.177 0.000 1.021 90 V CA -0.328 61.898 62.300 -0.123 0.000 0.847 90 V CB 1.530 33.306 31.823 -0.079 0.000 0.990 90 V HN 0.665 nan 8.190 nan 0.000 0.444 91 I N 4.146 124.530 120.570 -0.310 0.000 2.312 91 I HA 0.265 4.435 4.170 0.000 0.000 0.290 91 I C 0.561 176.556 176.117 -0.203 0.000 1.008 91 I CA -0.122 60.945 61.300 -0.388 0.000 1.226 91 I CB 1.498 38.956 38.000 -0.904 0.000 1.371 91 I HN 0.489 nan 8.210 nan 0.000 0.468 92 T N 5.576 120.085 114.554 -0.075 0.000 2.851 92 T HA 0.198 4.548 4.350 0.000 0.000 0.298 92 T C -0.280 174.490 174.700 0.118 0.000 0.977 92 T CA 0.219 62.330 62.100 0.018 0.000 1.126 92 T CB 0.123 68.991 68.868 0.000 0.000 0.916 92 T HN 0.441 nan 8.240 nan 0.000 0.529 93 H N 0.422 119.529 119.070 0.062 0.000 2.990 93 H HA 0.520 5.076 4.556 0.000 0.000 0.336 93 H C 0.047 175.430 175.328 0.091 0.000 1.306 93 H CA -0.533 55.584 56.048 0.115 0.000 1.118 93 H CB 1.841 31.767 29.762 0.273 0.000 1.856 93 H HN 0.779 nan 8.280 nan 0.000 0.538 94 G N -0.586 108.162 108.800 -0.085 0.000 2.547 94 G HA2 0.280 4.240 3.960 0.000 0.000 0.291 94 G HA3 0.280 4.240 3.960 0.000 0.000 0.291 94 G C 0.944 176.016 174.900 0.287 0.000 1.211 94 G CA 0.247 45.386 45.100 0.064 0.000 0.950 94 G HN 0.636 nan 8.290 nan 0.000 0.504 95 T N -2.679 112.019 114.554 0.240 0.000 3.010 95 T HA 0.000 4.350 4.350 0.000 0.000 0.252 95 T C 1.463 176.351 174.700 0.314 0.000 1.047 95 T CA 1.207 63.528 62.100 0.369 0.000 1.140 95 T CB -0.086 69.012 68.868 0.383 0.000 0.885 95 T HN 0.280 nan 8.240 nan 0.000 0.464 96 D N 2.812 123.319 120.400 0.178 0.000 2.172 96 D HA -0.090 4.550 4.640 0.000 0.000 0.196 96 D C 1.739 178.115 176.300 0.126 0.000 0.999 96 D CA 2.084 56.151 54.000 0.111 0.000 0.856 96 D CB -0.411 40.426 40.800 0.062 0.000 0.934 96 D HN 0.724 nan 8.370 nan 0.000 0.453 97 T N -2.078 112.588 114.554 0.186 0.000 3.380 97 T HA 0.213 4.563 4.350 0.000 0.000 0.289 97 T C 1.013 175.826 174.700 0.188 0.000 1.012 97 T CA -0.447 61.757 62.100 0.173 0.000 0.944 97 T CB -0.202 68.756 68.868 0.150 0.000 1.172 97 T HN -0.109 nan 8.240 nan 0.000 0.502 98 L N 1.321 122.680 121.223 0.227 0.000 2.610 98 L HA 0.264 4.604 4.340 0.000 0.000 0.232 98 L C 0.987 177.872 176.870 0.025 0.000 1.149 98 L CA 1.066 55.939 54.840 0.055 0.000 0.872 98 L CB -0.456 41.683 42.059 0.133 0.000 0.992 98 L HN 0.159 nan 8.230 nan 0.000 0.447 99 D N -0.823 119.638 120.400 0.103 0.000 2.183 99 D HA -0.092 4.548 4.640 0.000 0.000 0.205 99 D C 1.845 178.149 176.300 0.006 0.000 0.962 99 D CA 0.849 54.891 54.000 0.070 0.000 0.849 99 D CB 0.322 41.164 40.800 0.071 0.000 0.978 99 D HN 0.357 nan 8.370 nan 0.000 0.488 100 E N 0.293 120.493 120.200 0.000 0.000 2.045 100 E HA 0.033 4.383 4.350 0.000 0.000 0.190 100 E C 2.165 178.741 176.600 -0.041 0.000 0.968 100 E CA 0.628 57.041 56.400 0.022 0.000 0.813 100 E CB -0.236 29.486 29.700 0.036 0.000 0.780 100 E HN -0.074 nan 8.360 nan 0.000 0.455 101 S N 1.411 116.997 115.700 -0.189 0.000 2.389 101 S HA -0.174 4.296 4.470 0.000 0.000 0.229 101 S C -0.835 173.473 174.600 -0.487 0.000 1.048 101 S CA 2.094 60.094 58.200 -0.334 0.000 1.117 101 S CB -1.432 61.424 63.200 -0.573 0.000 1.020 101 S HN 0.175 nan 8.310 nan 0.000 0.430 102 P HA -0.097 nan 4.420 nan 0.000 0.216 102 P C 1.205 178.382 177.300 -0.205 0.000 1.150 102 P CA 0.946 63.504 63.100 -0.903 0.000 0.837 102 P CB -0.082 31.117 31.700 -0.835 0.000 0.786 103 Y N -1.031 119.138 120.300 -0.219 0.000 2.439 103 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 103 Y C 2.065 177.922 175.900 -0.072 0.000 1.130 103 Y CA 0.746 58.771 58.100 -0.124 0.000 1.254 103 Y CB -0.875 37.516 38.460 -0.114 0.000 1.000 103 Y HN -0.154 nan 8.280 nan 0.000 0.554 104 F N -0.256 119.559 119.950 -0.224 0.000 2.084 104 F HA -0.167 4.360 4.527 0.000 0.000 0.296 104 F C 1.628 177.307 175.800 -0.202 0.000 1.111 104 F CA 1.572 59.422 58.000 -0.251 0.000 1.224 104 F CB -0.423 38.499 39.000 -0.131 0.000 0.991 104 F HN -0.010 nan 8.300 nan 0.000 0.471 105 L N 0.616 121.926 121.223 0.144 0.000 2.376 105 L HA -0.118 4.222 4.340 0.000 0.000 0.219 105 L C 1.890 178.759 176.870 -0.002 0.000 1.133 105 L CA 1.096 56.007 54.840 0.119 0.000 0.816 105 L CB -1.345 40.899 42.059 0.309 0.000 0.933 105 L HN 0.200 nan 8.230 nan 0.000 0.449 106 N N -0.343 118.315 118.700 -0.069 0.000 2.381 106 N HA -0.116 4.624 4.740 0.000 0.000 0.182 106 N C 1.491 176.943 175.510 -0.098 0.000 1.025 106 N CA 1.209 54.226 53.050 -0.054 0.000 0.888 106 N CB 0.079 38.538 38.487 -0.047 0.000 0.965 106 N HN 0.347 nan 8.380 nan 0.000 0.438 107 L N -1.300 119.754 121.223 -0.281 0.000 2.556 107 L HA 0.184 4.524 4.340 0.000 0.000 0.226 107 L C 1.665 178.425 176.870 -0.184 0.000 1.089 107 L CA 0.936 55.619 54.840 -0.262 0.000 0.864 107 L CB 0.019 41.690 42.059 -0.646 0.000 1.067 107 L HN 0.225 nan 8.230 nan 0.000 0.477 108 T N -4.174 110.236 114.554 -0.241 0.000 2.990 108 T HA 0.180 4.530 4.350 0.000 0.000 0.249 108 T C 0.716 175.384 174.700 -0.054 0.000 1.039 108 T CA -0.104 61.889 62.100 -0.178 0.000 1.036 108 T CB -0.047 68.632 68.868 -0.314 0.000 0.994 108 T HN -0.101 nan 8.240 nan 0.000 0.489 109 V N 3.112 123.018 119.914 -0.015 0.000 2.572 109 V HA 0.239 4.359 4.120 0.000 0.000 0.291 109 V C 0.727 176.831 176.094 0.016 0.000 1.039 109 V CA -0.201 62.111 62.300 0.020 0.000 1.055 109 V CB 0.874 32.726 31.823 0.049 0.000 0.969 109 V HN 0.302 nan 8.190 nan 0.000 0.482 110 K N 2.929 123.336 120.400 0.010 0.000 2.675 110 K HA 0.302 4.622 4.320 0.000 0.000 0.213 110 K C 0.142 176.745 176.600 0.003 0.000 1.074 110 K CA 0.128 56.416 56.287 0.002 0.000 1.172 110 K CB 0.850 33.348 32.500 -0.004 0.000 0.927 110 K HN 0.599 nan 8.250 nan 0.000 0.471 111 S N -0.075 115.633 115.700 0.013 0.000 2.570 111 S HA 0.302 4.772 4.470 0.000 0.000 0.286 111 S C -0.076 174.538 174.600 0.023 0.000 1.099 111 S CA -0.577 57.630 58.200 0.012 0.000 0.913 111 S CB 1.410 64.617 63.200 0.011 0.000 1.085 111 S HN 0.066 nan 8.310 nan 0.000 0.480 112 D N 1.570 121.980 120.400 0.016 0.000 2.348 112 D HA 0.122 4.762 4.640 0.000 0.000 0.211 112 D C -0.002 176.312 176.300 0.022 0.000 0.998 112 D CA 0.545 54.559 54.000 0.024 0.000 0.873 112 D CB 0.195 41.001 40.800 0.010 0.000 0.925 112 D HN 0.462 nan 8.370 nan 0.000 0.524 113 K N 1.781 122.190 120.400 0.015 0.000 2.436 113 K HA 0.116 4.436 4.320 0.000 0.000 0.275 113 K C -2.458 174.153 176.600 0.017 0.000 0.999 113 K CA -1.273 55.020 56.287 0.010 0.000 0.980 113 K CB 0.188 32.691 32.500 0.003 0.000 0.919 113 K HN -0.111 nan 8.250 nan 0.000 0.484 114 P HA -0.032 nan 4.420 nan 0.000 0.262 114 P C -0.957 176.353 177.300 0.016 0.000 1.199 114 P CA 0.017 63.131 63.100 0.022 0.000 0.763 114 P CB 0.455 32.168 31.700 0.023 0.000 0.790 115 V N 5.833 125.768 119.914 0.034 0.000 2.313 115 V HA 0.207 4.327 4.120 0.000 0.000 0.278 115 V C 0.111 176.236 176.094 0.052 0.000 1.017 115 V CA -0.502 61.811 62.300 0.022 0.000 0.823 115 V CB 1.699 33.558 31.823 0.061 0.000 1.010 115 V HN 0.200 nan 8.190 nan 0.000 0.443 116 V N 5.771 125.679 119.914 -0.011 0.000 2.350 116 V HA 0.465 4.585 4.120 0.000 0.000 0.285 116 V C -0.328 175.750 176.094 -0.027 0.000 1.014 116 V CA -0.550 61.770 62.300 0.033 0.000 0.831 116 V CB 1.263 33.098 31.823 0.019 0.000 1.000 116 V HN 0.609 nan 8.190 nan 0.000 0.433 117 F N 3.832 123.763 119.950 -0.032 0.000 2.412 117 F HA 0.567 5.094 4.527 0.000 0.000 0.348 117 F C 0.318 176.082 175.800 -0.060 0.000 1.102 117 F CA 0.093 58.063 58.000 -0.049 0.000 1.196 117 F CB 1.590 40.532 39.000 -0.098 0.000 1.144 117 F HN 0.308 nan 8.300 nan 0.000 0.541 118 V N 2.816 122.793 119.914 0.106 0.000 2.925 118 V HA 0.948 5.068 4.120 0.000 0.000 0.311 118 V C -1.140 174.995 176.094 0.069 0.000 1.104 118 V CA -0.399 61.929 62.300 0.048 0.000 0.954 118 V CB 1.712 33.546 31.823 0.018 0.000 1.022 118 V HN 1.001 nan 8.190 nan 0.000 0.427 119 A N 4.159 126.999 122.820 0.033 0.000 2.588 119 A HA 1.061 5.381 4.320 0.000 0.000 0.290 119 A C -0.963 176.657 177.584 0.060 0.000 1.136 119 A CA -0.215 51.860 52.037 0.063 0.000 0.681 119 A CB 1.658 20.707 19.000 0.082 0.000 1.282 119 A HN 2.247 nan 8.150 nan 0.000 0.421 120 A N -0.137 122.732 122.820 0.082 0.000 2.449 120 A HA 0.650 4.970 4.320 0.000 0.000 0.302 120 A C 0.054 177.699 177.584 0.101 0.000 1.048 120 A CA -0.486 51.600 52.037 0.081 0.000 0.708 120 A CB 1.071 20.105 19.000 0.056 0.000 1.274 120 A HN 0.729 nan 8.150 nan 0.000 0.410 121 M N 0.387 120.048 119.600 0.102 0.000 2.510 121 M HA 0.154 4.634 4.480 0.000 0.000 0.256 121 M C 0.609 176.945 176.300 0.060 0.000 1.132 121 M CA 1.043 56.400 55.300 0.096 0.000 1.105 121 M CB -0.519 32.142 32.600 0.102 0.000 1.375 121 M HN 0.690 nan 8.290 nan 0.000 0.477 122 R N 0.935 121.464 120.500 0.049 0.000 2.589 122 R HA 0.409 4.749 4.340 0.000 0.000 0.293 122 R C -2.348 173.970 176.300 0.029 0.000 0.963 122 R CA -1.766 54.355 56.100 0.034 0.000 0.905 122 R CB 0.953 31.269 30.300 0.028 0.000 1.144 122 R HN -0.056 nan 8.270 nan 0.000 0.459 123 P HA -0.053 nan 4.420 nan 0.000 0.267 123 P C 0.079 177.388 177.300 0.016 0.000 1.200 123 P CA 0.223 63.334 63.100 0.018 0.000 0.772 123 P CB 0.783 32.490 31.700 0.012 0.000 0.855 124 A N 3.234 126.062 122.820 0.014 0.000 1.986 124 A HA -0.190 4.130 4.320 0.000 0.000 0.220 124 A C 1.896 179.486 177.584 0.009 0.000 1.171 124 A CA 2.446 54.490 52.037 0.013 0.000 0.640 124 A CB -1.729 17.278 19.000 0.011 0.000 0.811 124 A HN 0.669 nan 8.150 nan 0.000 0.451 125 T N -2.776 111.783 114.554 0.008 0.000 3.081 125 T HA 0.510 4.860 4.350 0.000 0.000 0.255 125 T C 0.915 175.618 174.700 0.005 0.000 1.113 125 T CA 0.521 62.624 62.100 0.006 0.000 1.082 125 T CB -0.480 68.391 68.868 0.004 0.000 0.939 125 T HN 0.640 nan 8.240 nan 0.000 0.506 126 A N 1.514 124.339 122.820 0.007 0.000 2.386 126 A HA 0.563 4.883 4.320 0.000 0.000 0.246 126 A C 0.411 177.999 177.584 0.006 0.000 1.089 126 A CA -0.663 51.378 52.037 0.007 0.000 0.790 126 A CB -0.210 18.796 19.000 0.009 0.000 1.042 126 A HN 0.571 nan 8.150 nan 0.000 0.497 127 I N 0.853 121.426 120.570 0.005 0.000 2.533 127 I HA 0.078 4.248 4.170 0.000 0.000 0.284 127 I C 0.584 176.703 176.117 0.004 0.000 1.109 127 I CA 0.547 61.849 61.300 0.003 0.000 1.412 127 I CB 0.189 38.190 38.000 0.002 0.000 1.396 127 I HN 0.727 nan 8.210 nan 0.000 0.543 128 S N 3.736 119.437 115.700 0.002 0.000 3.706 128 S HA -0.174 4.296 4.470 0.000 0.000 0.363 128 S C 0.436 175.040 174.600 0.006 0.000 0.999 128 S CA 0.326 58.528 58.200 0.002 0.000 1.143 128 S CB -1.239 61.962 63.200 0.002 0.000 0.902 128 S HN 0.929 nan 8.310 nan 0.000 0.476 129 A N 1.431 124.255 122.820 0.008 0.000 2.548 129 A HA 0.320 4.640 4.320 0.000 0.000 0.247 129 A C 1.331 178.924 177.584 0.015 0.000 1.067 129 A CA 0.392 52.437 52.037 0.013 0.000 0.757 129 A CB 0.216 19.224 19.000 0.013 0.000 0.996 129 A HN 0.593 nan 8.150 nan 0.000 0.504 130 D N 3.167 123.580 120.400 0.023 0.000 2.277 130 D HA -0.051 4.589 4.640 0.000 0.000 0.208 130 D C 1.541 177.859 176.300 0.031 0.000 0.962 130 D CA 1.108 55.124 54.000 0.027 0.000 0.865 130 D CB -0.822 40.000 40.800 0.037 0.000 0.939 130 D HN 0.540 nan 8.370 nan 0.000 0.510 131 G N 2.094 110.913 108.800 0.032 0.000 2.553 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 131 G C -0.526 174.396 174.900 0.037 0.000 1.195 131 G CA 1.098 46.218 45.100 0.035 0.000 0.779 131 G HN 0.345 nan 8.290 nan 0.000 0.577 132 P HA -0.141 nan 4.420 nan 0.000 0.215 132 P C 2.002 179.336 177.300 0.057 0.000 1.157 132 P CA 1.530 64.652 63.100 0.038 0.000 0.874 132 P CB -0.123 31.588 31.700 0.019 0.000 0.790 133 M N -0.803 118.819 119.600 0.036 0.000 2.132 133 M HA -0.088 4.392 4.480 0.000 0.000 0.263 133 M C 1.416 177.768 176.300 0.087 0.000 1.065 133 M CA 1.764 57.090 55.300 0.042 0.000 1.122 133 M CB -0.969 31.633 32.600 0.003 0.000 1.365 133 M HN -0.225 nan 8.290 nan 0.000 0.411 134 N N 0.205 118.941 118.700 0.060 0.000 2.166 134 N HA -0.134 4.606 4.740 0.000 0.000 0.186 134 N C 1.580 177.126 175.510 0.059 0.000 1.019 134 N CA 1.276 54.357 53.050 0.052 0.000 0.856 134 N CB -0.646 37.862 38.487 0.036 0.000 0.993 134 N HN 0.334 nan 8.380 nan 0.000 0.426 135 L N -0.090 121.174 121.223 0.068 0.000 2.056 135 L HA -0.089 4.251 4.340 0.000 0.000 0.207 135 L C 2.113 179.026 176.870 0.071 0.000 1.078 135 L CA 1.436 56.309 54.840 0.055 0.000 0.749 135 L CB -0.970 41.120 42.059 0.051 0.000 0.901 135 L HN 0.150 nan 8.230 nan 0.000 0.433 136 Y N 0.121 120.417 120.300 -0.008 0.000 2.128 136 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 136 Y C 2.275 178.169 175.900 -0.011 0.000 1.154 136 Y CA 2.046 60.141 58.100 -0.009 0.000 1.149 136 Y CB -0.803 37.652 38.460 -0.008 0.000 0.976 136 Y HN 0.212 nan 8.280 nan 0.000 0.505 137 G N -0.291 108.617 108.800 0.179 0.000 2.446 137 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 137 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 137 G C 1.813 176.701 174.900 -0.021 0.000 1.168 137 G CA 1.078 46.225 45.100 0.078 0.000 0.771 137 G HN 0.620 nan 8.290 nan 0.000 0.551 138 A N 0.037 122.850 122.820 -0.012 0.000 1.902 138 A HA 0.075 4.395 4.320 0.000 0.000 0.217 138 A C 2.599 180.149 177.584 -0.056 0.000 1.181 138 A CA 1.874 53.897 52.037 -0.023 0.000 0.623 138 A CB -0.603 18.390 19.000 -0.012 0.000 0.818 138 A HN 0.273 nan 8.150 nan 0.000 0.443 139 V N 0.129 119.986 119.914 -0.095 0.000 2.427 139 V HA -0.230 3.890 4.120 0.000 0.000 0.248 139 V C 2.500 178.499 176.094 -0.159 0.000 1.051 139 V CA 2.258 64.484 62.300 -0.124 0.000 1.048 139 V CB -0.610 31.125 31.823 -0.147 0.000 0.666 139 V HN 0.664 nan 8.190 nan 0.000 0.456 140 K N -0.011 120.250 120.400 -0.232 0.000 2.097 140 K HA -0.139 4.181 4.320 0.000 0.000 0.206 140 K C 2.052 178.595 176.600 -0.096 0.000 1.049 140 K CA 1.422 57.578 56.287 -0.218 0.000 0.933 140 K CB -0.088 32.245 32.500 -0.278 0.000 0.717 140 K HN 0.341 nan 8.250 nan 0.000 0.442 141 V N 1.130 121.010 119.914 -0.056 0.000 2.307 141 V HA -0.209 3.911 4.120 0.000 0.000 0.245 141 V C 2.395 178.504 176.094 0.025 0.000 1.045 141 V CA 1.965 64.272 62.300 0.012 0.000 1.024 141 V CB -0.587 31.259 31.823 0.037 0.000 0.651 141 V HN 0.464 nan 8.190 nan 0.000 0.449 142 A N -0.113 122.702 122.820 -0.008 0.000 1.969 142 A HA -0.022 4.298 4.320 0.000 0.000 0.218 142 A C 2.317 179.891 177.584 -0.018 0.000 1.169 142 A CA 1.815 53.846 52.037 -0.010 0.000 0.635 142 A CB -0.580 18.402 19.000 -0.029 0.000 0.810 142 A HN 0.564 nan 8.150 nan 0.000 0.445 143 A N -0.736 122.062 122.820 -0.036 0.000 2.067 143 A HA 0.043 4.363 4.320 0.000 0.000 0.217 143 A C 0.985 178.557 177.584 -0.021 0.000 1.156 143 A CA 0.723 52.737 52.037 -0.038 0.000 0.683 143 A CB -0.242 18.719 19.000 -0.064 0.000 0.808 143 A HN 0.423 nan 8.150 nan 0.000 0.455 144 D N 0.102 120.499 120.400 -0.006 0.000 2.351 144 D HA 0.166 4.806 4.640 0.000 0.000 0.251 144 D C 0.593 176.907 176.300 0.023 0.000 1.137 144 D CA 0.072 54.081 54.000 0.016 0.000 0.879 144 D CB 0.875 41.705 40.800 0.049 0.000 1.181 144 D HN 0.199 nan 8.370 nan 0.000 0.448 145 K N 2.542 122.950 120.400 0.013 0.000 2.486 145 K HA -0.070 4.250 4.320 0.000 0.000 0.194 145 K C 1.081 177.680 176.600 -0.001 0.000 1.033 145 K CA 0.112 56.402 56.287 0.004 0.000 1.004 145 K CB 0.244 32.743 32.500 -0.002 0.000 0.798 145 K HN 0.233 nan 8.250 nan 0.000 0.495 146 N N 0.264 118.974 118.700 0.018 0.000 2.422 146 N HA -0.011 4.729 4.740 0.000 0.000 0.181 146 N C 0.784 176.231 175.510 -0.104 0.000 1.080 146 N CA 0.584 53.628 53.050 -0.010 0.000 0.893 146 N CB 0.263 38.785 38.487 0.058 0.000 0.973 146 N HN -0.116 nan 8.380 nan 0.000 0.456 147 S N -0.105 115.582 115.700 -0.023 0.000 2.603 147 S HA 0.148 4.618 4.470 0.000 0.000 0.220 147 S C 0.387 174.938 174.600 -0.080 0.000 0.967 147 S CA -0.031 58.133 58.200 -0.060 0.000 0.920 147 S CB 0.086 63.360 63.200 0.122 0.000 0.773 147 S HN 0.292 nan 8.310 nan 0.000 0.529 148 R N 0.775 121.238 120.500 -0.062 0.000 2.490 148 R HA 0.414 4.754 4.340 0.000 0.000 0.280 148 R C 1.146 177.424 176.300 -0.036 0.000 1.077 148 R CA 0.420 56.500 56.100 -0.033 0.000 1.065 148 R CB 0.153 30.442 30.300 -0.019 0.000 1.003 148 R HN 0.217 nan 8.270 nan 0.000 0.470 149 G N 2.043 110.850 108.800 0.012 0.000 2.176 149 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 149 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 149 G C 0.458 175.418 174.900 0.100 0.000 1.024 149 G CA 0.134 45.276 45.100 0.070 0.000 0.755 149 G HN 0.673 nan 8.290 nan 0.000 0.507 150 R N -0.270 120.233 120.500 0.004 0.000 2.543 150 R HA 0.474 4.814 4.340 0.000 0.000 0.323 150 R C 1.407 177.548 176.300 -0.266 0.000 1.002 150 R CA 0.338 56.368 56.100 -0.117 0.000 1.106 150 R CB 0.631 30.837 30.300 -0.158 0.000 1.280 150 R HN 1.496 nan 8.270 nan 0.000 0.549 151 G N 0.828 109.502 108.800 -0.211 0.000 2.828 151 G HA2 -0.260 3.700 3.960 0.000 0.000 0.463 151 G HA3 -0.260 3.700 3.960 0.000 0.000 0.463 151 G C -0.310 174.569 174.900 -0.036 0.000 1.394 151 G CA -0.765 44.211 45.100 -0.207 0.000 0.862 151 G HN 0.012 nan 8.290 nan 0.000 0.540 152 V N 0.927 120.851 119.914 0.016 0.000 2.585 152 V HA 0.406 4.526 4.120 0.000 0.000 0.296 152 V C 1.163 177.303 176.094 0.077 0.000 1.035 152 V CA 0.369 62.722 62.300 0.089 0.000 1.084 152 V CB 0.650 32.556 31.823 0.138 0.000 0.953 152 V HN 0.639 nan 8.190 nan 0.000 0.483 153 L N 5.188 126.485 121.223 0.123 0.000 2.330 153 L HA 0.724 5.064 4.340 0.000 0.000 0.271 153 L C -0.667 176.283 176.870 0.134 0.000 1.013 153 L CA -0.897 54.013 54.840 0.116 0.000 0.816 153 L CB 2.022 44.154 42.059 0.122 0.000 1.287 153 L HN 0.297 nan 8.230 nan 0.000 0.435 154 V N 2.408 122.374 119.914 0.086 0.000 2.443 154 V HA 0.368 4.489 4.120 0.000 0.000 0.293 154 V C -0.380 175.716 176.094 0.004 0.000 1.021 154 V CA -0.574 61.744 62.300 0.030 0.000 0.848 154 V CB 2.098 33.878 31.823 -0.072 0.000 0.998 154 V HN 0.420 nan 8.190 nan 0.000 0.424 155 V N 7.093 127.002 119.914 -0.008 0.000 2.334 155 V HA 0.642 4.762 4.120 0.000 0.000 0.281 155 V C -0.565 175.503 176.094 -0.044 0.000 1.016 155 V CA -0.283 62.005 62.300 -0.021 0.000 0.832 155 V CB 1.303 33.127 31.823 0.001 0.000 0.999 155 V HN 0.664 nan 8.190 nan 0.000 0.439 156 L N 3.528 124.719 121.223 -0.052 0.000 2.466 156 L HA 0.572 4.912 4.340 0.000 0.000 0.258 156 L C 0.250 177.113 176.870 -0.013 0.000 0.973 156 L CA -0.534 54.292 54.840 -0.022 0.000 0.826 156 L CB 1.774 43.821 42.059 -0.020 0.000 1.372 156 L HN 0.540 nan 8.230 nan 0.000 0.409 157 N N 2.010 120.714 118.700 0.007 0.000 2.727 157 N HA -0.228 4.512 4.740 0.000 0.000 0.249 157 N C -0.264 175.212 175.510 -0.057 0.000 1.048 157 N CA 1.223 54.270 53.050 -0.006 0.000 0.714 157 N CB -0.840 37.661 38.487 0.022 0.000 0.959 157 N HN 0.807 nan 8.380 nan 0.000 0.544 158 D N -2.879 117.491 120.400 -0.051 0.000 3.076 158 D HA -0.225 4.415 4.640 0.000 0.000 0.218 158 D C -0.436 175.776 176.300 -0.146 0.000 1.156 158 D CA 1.042 55.002 54.000 -0.067 0.000 0.921 158 D CB -0.534 40.235 40.800 -0.052 0.000 1.113 158 D HN 0.510 nan 8.370 nan 0.000 0.418 159 R N 0.082 120.457 120.500 -0.208 0.000 2.664 159 R HA 0.680 5.020 4.340 0.000 0.000 0.286 159 R C 0.461 176.651 176.300 -0.185 0.000 0.967 159 R CA -0.730 55.141 56.100 -0.381 0.000 0.933 159 R CB 1.125 30.931 30.300 -0.823 0.000 1.146 159 R HN 0.068 nan 8.270 nan 0.000 0.468 160 I N 1.473 121.977 120.570 -0.110 0.000 2.428 160 I HA 0.318 4.488 4.170 0.000 0.000 0.279 160 I C 0.634 176.871 176.117 0.199 0.000 1.040 160 I CA -0.554 60.772 61.300 0.043 0.000 1.171 160 I CB 1.750 39.771 38.000 0.034 0.000 1.312 160 I HN 0.537 nan 8.210 nan 0.000 0.470 161 G N 3.050 111.988 108.800 0.229 0.000 2.412 161 G HA2 0.386 4.346 3.960 0.000 0.000 0.318 161 G HA3 0.386 4.346 3.960 0.000 0.000 0.318 161 G C -0.525 174.490 174.900 0.192 0.000 1.146 161 G CA -0.340 44.949 45.100 0.315 0.000 0.882 161 G HN 0.444 nan 8.290 nan 0.000 0.501 162 S N -0.009 115.805 115.700 0.189 0.000 2.545 162 S HA 0.421 4.891 4.470 0.000 0.000 0.275 162 S C 1.608 176.221 174.600 0.022 0.000 1.299 162 S CA 0.119 58.370 58.200 0.085 0.000 1.048 162 S CB 1.059 64.303 63.200 0.072 0.000 0.938 162 S HN 1.033 nan 8.310 nan 0.000 0.496 163 A N 4.633 127.443 122.820 -0.017 0.000 2.070 163 A HA -0.075 4.245 4.320 0.000 0.000 0.220 163 A C 2.039 179.600 177.584 -0.039 0.000 1.159 163 A CA 1.653 53.679 52.037 -0.019 0.000 0.656 163 A CB -0.489 18.511 19.000 -0.001 0.000 0.800 163 A HN 0.826 nan 8.150 nan 0.000 0.453 164 R N -1.399 118.993 120.500 -0.180 0.000 2.153 164 R HA 0.052 4.392 4.340 0.000 0.000 0.218 164 R C 0.872 176.845 176.300 -0.546 0.000 1.072 164 R CA 1.646 57.477 56.100 -0.449 0.000 0.990 164 R CB -0.460 29.441 30.300 -0.666 0.000 0.889 164 R HN 0.465 nan 8.270 nan 0.000 0.452 165 F N -1.305 118.617 119.950 -0.047 0.000 2.619 165 F HA 0.360 4.887 4.527 0.000 0.000 0.281 165 F C 0.625 176.409 175.800 -0.027 0.000 1.065 165 F CA -1.035 56.934 58.000 -0.053 0.000 1.304 165 F CB -0.416 38.560 39.000 -0.040 0.000 1.059 165 F HN -0.171 nan 8.300 nan 0.000 0.648 166 I N 1.479 122.162 120.570 0.189 0.000 2.710 166 I HA 0.224 4.394 4.170 0.000 0.000 0.286 166 I C 0.427 176.668 176.117 0.206 0.000 1.181 166 I CA 0.148 61.569 61.300 0.202 0.000 1.430 166 I CB 0.188 38.325 38.000 0.228 0.000 1.367 166 I HN 0.217 nan 8.210 nan 0.000 0.577 167 S N 5.839 121.685 115.700 0.242 0.000 2.570 167 S HA 0.443 4.913 4.470 0.000 0.000 0.270 167 S C -0.761 173.803 174.600 -0.059 0.000 1.149 167 S CA -1.191 57.107 58.200 0.163 0.000 0.837 167 S CB 1.039 64.266 63.200 0.046 0.000 1.124 167 S HN 0.607 nan 8.310 nan 0.000 0.465 168 K N 1.390 121.578 120.400 -0.354 0.000 2.315 168 K HA 0.261 4.581 4.320 0.000 0.000 0.291 168 K C 1.075 177.470 176.600 -0.340 0.000 1.074 168 K CA 0.371 56.185 56.287 -0.787 0.000 0.936 168 K CB 0.096 32.170 32.500 -0.710 0.000 1.049 168 K HN 0.819 nan 8.250 nan 0.000 0.471 169 T N 0.455 114.846 114.554 -0.272 0.000 3.044 169 T HA 0.066 4.416 4.350 0.000 0.000 0.250 169 T C 0.458 175.089 174.700 -0.114 0.000 1.081 169 T CA -0.220 61.798 62.100 -0.136 0.000 1.040 169 T CB 0.052 68.872 68.868 -0.079 0.000 0.962 169 T HN 0.409 nan 8.240 nan 0.000 0.506 170 N N -0.211 118.401 118.700 -0.146 0.000 2.235 170 N HA 0.575 5.315 4.740 0.000 0.000 0.293 170 N C 0.887 176.334 175.510 -0.105 0.000 1.083 170 N CA 0.083 53.075 53.050 -0.098 0.000 0.801 170 N CB 2.197 40.645 38.487 -0.065 0.000 1.559 170 N HN 0.061 nan 8.380 nan 0.000 0.472 171 A N 1.809 124.587 122.820 -0.070 0.000 1.902 171 A HA -0.021 4.299 4.320 0.000 0.000 0.217 171 A C 1.092 178.652 177.584 -0.041 0.000 1.181 171 A CA 1.693 53.695 52.037 -0.057 0.000 0.623 171 A CB -0.070 18.904 19.000 -0.043 0.000 0.818 171 A HN 0.590 nan 8.150 nan 0.000 0.443 172 S N -1.180 114.502 115.700 -0.029 0.000 3.009 172 S HA 0.163 4.633 4.470 0.000 0.000 0.254 172 S C 0.268 174.868 174.600 -0.000 0.000 1.004 172 S CA 0.153 58.346 58.200 -0.011 0.000 1.119 172 S CB 0.316 63.511 63.200 -0.007 0.000 1.075 172 S HN 0.779 nan 8.310 nan 0.000 0.618 173 T N -0.473 114.078 114.554 -0.005 0.000 2.927 173 T HA 0.612 4.962 4.350 0.000 0.000 0.281 173 T C 1.240 175.960 174.700 0.034 0.000 0.998 173 T CA -0.793 61.313 62.100 0.010 0.000 1.019 173 T CB 0.765 69.636 68.868 0.005 0.000 1.061 173 T HN 0.026 nan 8.240 nan 0.000 0.518 174 L N 0.536 121.785 121.223 0.044 0.000 2.109 174 L HA 0.045 4.385 4.340 0.000 0.000 0.207 174 L C 2.052 178.979 176.870 0.094 0.000 1.086 174 L CA 1.147 56.028 54.840 0.068 0.000 0.760 174 L CB -0.411 41.678 42.059 0.050 0.000 0.910 174 L HN 0.806 nan 8.230 nan 0.000 0.437 175 D N -1.685 118.760 120.400 0.074 0.000 2.325 175 D HA -0.104 4.536 4.640 0.000 0.000 0.234 175 D C 1.682 178.045 176.300 0.106 0.000 1.122 175 D CA 0.415 54.472 54.000 0.096 0.000 0.850 175 D CB -0.120 40.724 40.800 0.073 0.000 0.921 175 D HN 0.043 nan 8.370 nan 0.000 0.513 176 T N -0.256 114.338 114.554 0.067 0.000 2.699 176 T HA -0.181 4.169 4.350 0.000 0.000 0.268 176 T C 0.349 174.990 174.700 -0.098 0.000 1.036 176 T CA 0.717 62.784 62.100 -0.056 0.000 1.147 176 T CB -0.564 68.199 68.868 -0.175 0.000 0.862 176 T HN 0.118 nan 8.240 nan 0.000 0.446 177 F N 2.849 122.856 119.950 0.095 0.000 2.490 177 F HA 0.387 4.914 4.527 0.000 0.000 0.357 177 F C 0.800 176.724 175.800 0.206 0.000 1.166 177 F CA -0.050 58.026 58.000 0.127 0.000 1.116 177 F CB 0.303 39.380 39.000 0.128 0.000 1.171 177 F HN 0.056 nan 8.300 nan 0.000 0.576 178 K N 1.860 122.392 120.400 0.220 0.000 2.372 178 K HA 0.926 5.246 4.320 0.000 0.000 0.251 178 K C -1.091 175.497 176.600 -0.021 0.000 1.055 178 K CA -1.462 54.886 56.287 0.102 0.000 0.879 178 K CB 2.243 34.771 32.500 0.046 0.000 1.384 178 K HN 0.328 nan 8.250 nan 0.000 0.465 179 A N 1.621 124.332 122.820 -0.182 0.000 3.124 179 A HA 0.268 4.588 4.320 0.000 0.000 0.295 179 A C -2.277 175.183 177.584 -0.206 0.000 1.199 179 A CA -0.958 50.987 52.037 -0.154 0.000 0.845 179 A CB 0.259 19.181 19.000 -0.130 0.000 1.381 179 A HN 0.425 nan 8.150 nan 0.000 0.537 180 P HA -0.231 nan 4.420 nan 0.000 0.216 180 P C 0.890 178.108 177.300 -0.136 0.000 1.154 180 P CA 1.561 64.588 63.100 -0.121 0.000 0.865 180 P CB 0.389 32.042 31.700 -0.077 0.000 0.789 181 E N -0.600 119.508 120.200 -0.153 0.000 2.318 181 E HA -0.062 4.288 4.350 0.000 0.000 0.193 181 E C 1.445 177.893 176.600 -0.252 0.000 0.998 181 E CA 0.818 57.116 56.400 -0.170 0.000 0.859 181 E CB 0.051 29.662 29.700 -0.149 0.000 0.812 181 E HN 0.418 nan 8.360 nan 0.000 0.492 182 E N -0.564 119.433 120.200 -0.339 0.000 2.453 182 E HA 0.250 4.600 4.350 0.000 0.000 0.211 182 E C 0.887 177.311 176.600 -0.293 0.000 0.897 182 E CA 0.512 56.637 56.400 -0.457 0.000 1.063 182 E CB 0.791 29.878 29.700 -1.022 0.000 1.080 182 E HN 0.190 nan 8.360 nan 0.000 0.512 183 G N 0.281 108.899 108.800 -0.302 0.000 2.562 183 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 183 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 183 G C -0.763 173.891 174.900 -0.409 0.000 1.269 183 G CA -0.134 44.748 45.100 -0.364 0.000 0.919 183 G HN 0.147 nan 8.290 nan 0.000 0.574 184 Y N -0.653 119.683 120.300 0.059 0.000 2.487 184 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 184 Y C 1.626 177.593 175.900 0.112 0.000 1.076 184 Y CA -0.958 57.197 58.100 0.092 0.000 1.115 184 Y CB 1.575 40.078 38.460 0.072 0.000 1.235 184 Y HN 0.384 nan 8.280 nan 0.000 0.468 185 L N 1.307 122.721 121.223 0.318 0.000 2.141 185 L HA 0.127 4.467 4.340 0.000 0.000 0.209 185 L C 0.981 178.043 176.870 0.320 0.000 1.094 185 L CA 1.131 56.148 54.840 0.295 0.000 0.763 185 L CB -0.304 41.937 42.059 0.304 0.000 0.908 185 L HN 0.857 nan 8.230 nan 0.000 0.437 186 G N -1.175 107.757 108.800 0.220 0.000 2.559 186 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 186 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 186 G C -1.687 173.189 174.900 -0.041 0.000 1.424 186 G CA 0.006 45.123 45.100 0.029 0.000 0.786 186 G HN -0.145 nan 8.290 nan 0.000 0.485 187 V N -2.435 117.436 119.914 -0.071 0.000 3.102 187 V HA 0.852 4.972 4.120 0.000 0.000 0.312 187 V C -0.601 175.483 176.094 -0.017 0.000 1.135 187 V CA -1.276 60.981 62.300 -0.072 0.000 1.022 187 V CB 1.968 33.755 31.823 -0.061 0.000 1.056 187 V HN 0.777 nan 8.190 nan 0.000 0.436 188 I N 3.474 124.036 120.570 -0.013 0.000 2.437 188 I HA 0.534 4.704 4.170 0.000 0.000 0.279 188 I C -1.158 175.004 176.117 0.075 0.000 1.028 188 I CA -0.261 61.063 61.300 0.040 0.000 1.142 188 I CB 1.386 39.392 38.000 0.011 0.000 1.266 188 I HN 0.377 nan 8.210 nan 0.000 0.461 189 I N 4.265 124.939 120.570 0.174 0.000 2.545 189 I HA 0.377 4.547 4.170 0.000 0.000 0.292 189 I C 0.972 177.194 176.117 0.175 0.000 1.040 189 I CA -0.556 60.820 61.300 0.127 0.000 1.068 189 I CB 1.521 39.540 38.000 0.032 0.000 1.251 189 I HN 0.804 nan 8.210 nan 0.000 0.424 190 G N 4.836 113.691 108.800 0.090 0.000 2.323 190 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 190 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 190 G C 0.498 175.444 174.900 0.078 0.000 1.040 190 G CA 0.865 46.011 45.100 0.076 0.000 0.942 190 G HN 0.956 nan 8.290 nan 0.000 0.506 191 D N -1.724 118.724 120.400 0.079 0.000 2.772 191 D HA -0.179 4.461 4.640 0.000 0.000 0.233 191 D C 0.361 176.703 176.300 0.069 0.000 1.143 191 D CA 2.049 56.113 54.000 0.107 0.000 0.700 191 D CB -0.452 40.402 40.800 0.091 0.000 1.076 191 D HN 0.761 nan 8.370 nan 0.000 0.430 192 K N 0.522 120.950 120.400 0.045 0.000 2.523 192 K HA 0.465 4.785 4.320 0.000 0.000 0.257 192 K C -0.697 175.808 176.600 -0.158 0.000 0.932 192 K CA -0.759 55.472 56.287 -0.092 0.000 0.812 192 K CB 1.233 33.639 32.500 -0.156 0.000 1.326 192 K HN 0.135 nan 8.250 nan 0.000 0.433 193 I N 3.956 124.360 120.570 -0.277 0.000 2.331 193 I HA 0.271 4.441 4.170 0.000 0.000 0.292 193 I C -0.792 175.061 176.117 -0.441 0.000 0.998 193 I CA -0.848 60.285 61.300 -0.278 0.000 1.267 193 I CB 0.694 38.554 38.000 -0.233 0.000 1.386 193 I HN 0.409 nan 8.210 nan 0.000 0.476 194 Y N 5.695 125.865 120.300 -0.218 0.000 2.345 194 Y HA 0.398 4.948 4.550 0.000 0.000 0.331 194 Y C -0.645 175.134 175.900 -0.202 0.000 0.959 194 Y CA -0.652 57.368 58.100 -0.133 0.000 1.204 194 Y CB 0.888 39.310 38.460 -0.065 0.000 1.135 194 Y HN 0.364 nan 8.280 nan 0.000 0.477 195 Y N 3.378 123.761 120.300 0.138 0.000 2.313 195 Y HA 0.152 4.702 4.550 0.000 0.000 0.332 195 Y C 1.254 177.221 175.900 0.112 0.000 1.071 195 Y CA -0.091 58.074 58.100 0.108 0.000 1.169 195 Y CB 1.302 39.802 38.460 0.067 0.000 1.192 195 Y HN 0.642 nan 8.280 nan 0.000 0.487 196 Q N 0.605 120.567 119.800 0.270 0.000 2.477 196 Q HA 0.188 4.528 4.340 0.000 0.000 0.252 196 Q C -0.029 176.063 176.000 0.154 0.000 0.869 196 Q CA 0.339 56.250 55.803 0.180 0.000 0.969 196 Q CB 0.836 29.657 28.738 0.139 0.000 1.144 196 Q HN 0.611 nan 8.270 nan 0.000 0.577 197 T N -0.965 113.693 114.554 0.174 0.000 2.901 197 T HA 0.711 5.061 4.350 0.000 0.000 0.293 197 T C -0.868 173.912 174.700 0.133 0.000 1.084 197 T CA -0.959 61.220 62.100 0.133 0.000 1.008 197 T CB 2.829 71.764 68.868 0.112 0.000 1.170 197 T HN 0.118 nan 8.240 nan 0.000 0.509 198 R N 0.434 120.995 120.500 0.101 0.000 2.670 198 R HA 0.552 4.893 4.340 0.000 0.000 0.289 198 R C -1.000 175.363 176.300 0.104 0.000 0.965 198 R CA -1.094 55.052 56.100 0.077 0.000 0.899 198 R CB 1.901 32.231 30.300 0.050 0.000 1.173 198 R HN 0.596 nan 8.270 nan 0.000 0.456 199 L N 2.290 123.557 121.223 0.073 0.000 2.477 199 L HA 0.036 4.376 4.340 0.000 0.000 0.272 199 L C 0.039 176.982 176.870 0.122 0.000 1.157 199 L CA 0.692 55.589 54.840 0.095 0.000 0.889 199 L CB 0.280 42.282 42.059 -0.095 0.000 1.158 199 L HN 0.524 nan 8.230 nan 0.000 0.473 200 D N 4.518 125.018 120.400 0.165 0.000 3.179 200 D HA 0.231 4.871 4.640 0.000 0.000 0.267 200 D C -0.702 175.671 176.300 0.121 0.000 1.348 200 D CA 0.020 54.099 54.000 0.131 0.000 0.897 200 D CB -0.022 40.849 40.800 0.118 0.000 1.062 200 D HN 0.332 nan 8.370 nan 0.000 0.494 201 K N -0.500 119.967 120.400 0.112 0.000 2.509 201 K HA 0.371 4.691 4.320 0.000 0.000 0.266 201 K C -0.765 175.857 176.600 0.036 0.000 0.987 201 K CA -1.015 55.305 56.287 0.055 0.000 0.868 201 K CB 1.921 34.446 32.500 0.041 0.000 1.421 201 K HN -0.197 nan 8.250 nan 0.000 0.444 202 V N 2.922 122.727 119.914 -0.182 0.000 2.521 202 V HA 0.140 4.260 4.120 0.000 0.000 0.286 202 V C -0.010 176.001 176.094 -0.138 0.000 1.034 202 V CA 0.150 62.250 62.300 -0.333 0.000 1.045 202 V CB -0.411 30.937 31.823 -0.792 0.000 0.974 202 V HN 0.921 nan 8.190 nan 0.000 0.480 203 H N 0.758 119.781 119.070 -0.079 0.000 2.990 203 H HA 0.657 5.213 4.556 0.000 0.000 0.343 203 H C 0.580 175.919 175.328 0.018 0.000 1.270 203 H CA -0.154 55.898 56.048 0.007 0.000 1.118 203 H CB 1.003 30.760 29.762 -0.009 0.000 1.861 203 H HN 0.703 nan 8.280 nan 0.000 0.544 204 T N -1.934 112.707 114.554 0.145 0.000 12.930 204 T HA -0.426 3.924 4.350 0.000 0.000 0.400 204 T C 1.854 176.548 174.700 -0.010 0.000 1.463 204 T CA 3.882 66.028 62.100 0.076 0.000 2.252 204 T CB -2.555 66.405 68.868 0.153 0.000 2.673 204 T HN 1.418 nan 8.240 nan 0.000 0.523 205 T N 0.014 114.535 114.554 -0.054 0.000 2.803 205 T HA -0.057 4.293 4.350 0.000 0.000 0.269 205 T C 2.000 176.655 174.700 -0.074 0.000 1.052 205 T CA 1.675 63.739 62.100 -0.058 0.000 1.136 205 T CB -0.454 68.379 68.868 -0.058 0.000 0.864 205 T HN 0.750 nan 8.240 nan 0.000 0.467 206 R N 1.015 121.438 120.500 -0.127 0.000 2.310 206 R HA 0.297 4.637 4.340 0.000 0.000 0.202 206 R C 1.006 177.286 176.300 -0.033 0.000 0.933 206 R CA -0.080 55.956 56.100 -0.107 0.000 1.054 206 R CB 0.127 30.322 30.300 -0.175 0.000 0.985 206 R HN 0.312 nan 8.270 nan 0.000 0.489 207 S N 0.241 115.961 115.700 0.032 0.000 2.565 207 S HA 0.076 4.546 4.470 0.000 0.000 0.276 207 S C 1.348 175.963 174.600 0.026 0.000 1.326 207 S CA -0.665 57.651 58.200 0.193 0.000 1.045 207 S CB 1.356 64.717 63.200 0.269 0.000 0.918 207 S HN 0.152 nan 8.310 nan 0.000 0.505 208 V N 3.004 122.844 119.914 -0.124 0.000 3.406 208 V HA 0.395 4.515 4.120 0.000 0.000 0.263 208 V C 0.135 175.968 176.094 -0.436 0.000 1.172 208 V CA 0.151 62.266 62.300 -0.307 0.000 1.140 208 V CB -1.141 30.466 31.823 -0.360 0.000 0.784 208 V HN 0.667 nan 8.190 nan 0.000 0.467 209 F N 2.400 122.217 119.950 -0.223 0.000 2.444 209 F HA 0.601 5.128 4.527 0.000 0.000 0.360 209 F C 0.284 175.961 175.800 -0.205 0.000 1.106 209 F CA -0.458 57.372 58.000 -0.283 0.000 1.170 209 F CB 0.404 39.144 39.000 -0.434 0.000 1.113 209 F HN 0.050 nan 8.300 nan 0.000 0.521 210 D N 2.948 123.342 120.400 -0.011 0.000 2.549 210 D HA 0.329 4.969 4.640 0.000 0.000 0.251 210 D C -0.237 176.053 176.300 -0.016 0.000 1.153 210 D CA -0.458 53.527 54.000 -0.024 0.000 0.861 210 D CB 1.749 42.531 40.800 -0.029 0.000 1.207 210 D HN 0.293 nan 8.370 nan 0.000 0.543 211 V N 1.641 121.544 119.914 -0.017 0.000 2.982 211 V HA 0.262 4.382 4.120 0.000 0.000 0.368 211 V C 1.270 177.385 176.094 0.036 0.000 1.350 211 V CA -0.196 62.112 62.300 0.013 0.000 1.251 211 V CB -0.039 31.801 31.823 0.029 0.000 1.284 211 V HN 0.417 nan 8.190 nan 0.000 0.533 212 T N 1.513 116.080 114.554 0.022 0.000 2.708 212 T HA -0.101 4.249 4.350 0.000 0.000 0.266 212 T C 1.563 176.278 174.700 0.025 0.000 1.037 212 T CA 2.281 64.396 62.100 0.025 0.000 1.146 212 T CB -0.271 68.605 68.868 0.014 0.000 0.865 212 T HN 0.581 nan 8.240 nan 0.000 0.435 213 N N 0.824 119.536 118.700 0.020 0.000 2.336 213 N HA 0.117 4.857 4.740 0.000 0.000 0.189 213 N C -0.116 175.408 175.510 0.024 0.000 1.113 213 N CA 0.013 53.074 53.050 0.019 0.000 0.858 213 N CB 0.094 38.588 38.487 0.013 0.000 0.970 213 N HN 0.220 nan 8.380 nan 0.000 0.471 214 V N 2.153 122.085 119.914 0.031 0.000 2.479 214 V HA 0.007 4.127 4.120 0.000 0.000 0.281 214 V C 0.778 176.896 176.094 0.041 0.000 1.031 214 V CA 0.189 62.512 62.300 0.038 0.000 1.038 214 V CB 1.091 32.943 31.823 0.048 0.000 0.981 214 V HN 0.057 nan 8.190 nan 0.000 0.478 215 D N 2.802 123.222 120.400 0.033 0.000 2.259 215 D HA 0.118 4.758 4.640 0.000 0.000 0.216 215 D C 0.727 177.046 176.300 0.030 0.000 0.961 215 D CA 0.745 54.762 54.000 0.029 0.000 0.878 215 D CB 0.351 41.164 40.800 0.022 0.000 1.009 215 D HN 0.405 nan 8.370 nan 0.000 0.490 216 K N 0.310 120.730 120.400 0.033 0.000 2.482 216 K HA 0.455 4.775 4.320 0.000 0.000 0.251 216 K C -1.411 175.213 176.600 0.041 0.000 0.936 216 K CA -0.358 55.949 56.287 0.033 0.000 0.791 216 K CB 1.569 34.085 32.500 0.027 0.000 1.213 216 K HN -0.166 nan 8.250 nan 0.000 0.428 217 L N 4.952 126.202 121.223 0.046 0.000 2.343 217 L HA 0.562 4.902 4.340 0.000 0.000 0.275 217 L C -1.829 175.069 176.870 0.047 0.000 1.056 217 L CA -2.216 52.657 54.840 0.055 0.000 0.804 217 L CB 1.303 43.412 42.059 0.083 0.000 1.203 217 L HN 0.591 nan 8.230 nan 0.000 0.440 218 P HA 0.083 nan 4.420 nan 0.000 0.265 218 P C -0.833 176.496 177.300 0.048 0.000 1.193 218 P CA -0.232 62.896 63.100 0.047 0.000 0.765 218 P CB 0.634 32.363 31.700 0.048 0.000 0.823 219 A N 3.163 126.012 122.820 0.048 0.000 2.409 219 A HA 0.461 4.781 4.320 0.000 0.000 0.262 219 A C -0.296 177.319 177.584 0.052 0.000 1.113 219 A CA -0.122 51.942 52.037 0.045 0.000 0.790 219 A CB 0.128 19.154 19.000 0.042 0.000 1.046 219 A HN 0.388 nan 8.150 nan 0.000 0.496 220 V N 3.691 123.636 119.914 0.051 0.000 2.577 220 V HA 0.341 4.461 4.120 0.000 0.000 0.303 220 V C -1.049 175.075 176.094 0.050 0.000 1.042 220 V CA -0.847 61.489 62.300 0.060 0.000 0.872 220 V CB 1.973 33.841 31.823 0.074 0.000 0.998 220 V HN 0.932 nan 8.190 nan 0.000 0.423 221 D N 3.397 123.826 120.400 0.049 0.000 2.217 221 D HA 0.642 5.282 4.640 0.000 0.000 0.248 221 D C -0.454 175.873 176.300 0.044 0.000 1.008 221 D CA -0.183 53.837 54.000 0.033 0.000 0.914 221 D CB 2.340 43.149 40.800 0.014 0.000 1.182 221 D HN 0.354 nan 8.370 nan 0.000 0.451 222 I N 1.854 122.447 120.570 0.039 0.000 2.382 222 I HA 0.348 4.519 4.170 0.000 0.000 0.286 222 I C -0.301 175.848 176.117 0.054 0.000 1.002 222 I CA -0.575 60.760 61.300 0.059 0.000 1.135 222 I CB 1.212 39.253 38.000 0.069 0.000 1.288 222 I HN 0.072 nan 8.210 nan 0.000 0.448 223 I N 6.090 126.696 120.570 0.060 0.000 2.378 223 I HA 0.270 4.440 4.170 0.000 0.000 0.291 223 I C -0.633 175.600 176.117 0.193 0.000 0.992 223 I CA -0.812 60.513 61.300 0.041 0.000 1.154 223 I CB 1.579 39.421 38.000 -0.263 0.000 1.315 223 I HN 0.430 nan 8.210 nan 0.000 0.448 224 Y N 4.233 124.600 120.300 0.111 0.000 2.304 224 Y HA 0.490 5.040 4.550 0.000 0.000 0.327 224 Y C 0.728 176.804 175.900 0.293 0.000 1.209 224 Y CA -0.105 58.094 58.100 0.165 0.000 1.299 224 Y CB 1.451 40.014 38.460 0.171 0.000 1.249 224 Y HN 0.553 nan 8.280 nan 0.000 0.519 225 G N 4.981 113.662 108.800 -0.198 0.000 2.335 225 G HA2 0.500 4.460 3.960 0.000 0.000 0.316 225 G HA3 0.500 4.460 3.960 0.000 0.000 0.316 225 G C -1.985 172.968 174.900 0.089 0.000 1.129 225 G CA -0.337 44.745 45.100 -0.029 0.000 0.899 225 G HN 0.714 nan 8.290 nan 0.000 0.448 226 Y N -1.402 118.936 120.300 0.064 0.000 2.788 226 Y HA 0.521 5.071 4.550 0.000 0.000 0.335 226 Y C -0.328 175.616 175.900 0.073 0.000 1.287 226 Y CA -1.596 56.553 58.100 0.082 0.000 1.068 226 Y CB 0.607 39.173 38.460 0.178 0.000 1.340 226 Y HN 0.455 nan 8.280 nan 0.000 0.449 227 Q N 1.679 121.616 119.800 0.228 0.000 2.289 227 Q HA 0.165 4.505 4.340 0.000 0.000 0.273 227 Q C -0.839 175.225 176.000 0.107 0.000 1.029 227 Q CA 0.991 56.864 55.803 0.116 0.000 0.896 227 Q CB 0.108 28.919 28.738 0.123 0.000 1.182 227 Q HN 0.710 nan 8.270 nan 0.000 0.385 228 D N 1.374 121.774 120.400 -0.001 0.000 2.907 228 D HA -0.130 4.510 4.640 0.000 0.000 0.226 228 D C -0.841 175.385 176.300 -0.123 0.000 1.141 228 D CA 1.043 55.037 54.000 -0.010 0.000 0.779 228 D CB -0.964 39.882 40.800 0.077 0.000 1.095 228 D HN 0.734 nan 8.370 nan 0.000 0.430 229 D N 0.397 120.564 120.400 -0.389 0.000 2.401 229 D HA 0.205 4.845 4.640 0.000 0.000 0.254 229 D C -2.151 173.956 176.300 -0.322 0.000 1.192 229 D CA -1.111 52.477 54.000 -0.685 0.000 0.885 229 D CB 0.598 40.862 40.800 -0.894 0.000 1.147 229 D HN 0.081 nan 8.370 nan 0.000 0.478 230 P HA 0.039 nan 4.420 nan 0.000 0.271 230 P C 0.307 177.414 177.300 -0.321 0.000 1.218 230 P CA -0.175 62.644 63.100 -0.468 0.000 0.780 230 P CB 1.218 32.242 31.700 -1.128 0.000 0.901 231 E N 1.816 121.889 120.200 -0.211 0.000 2.318 231 E HA -0.134 4.216 4.350 0.000 0.000 0.193 231 E C 1.294 177.957 176.600 0.105 0.000 0.998 231 E CA 0.369 56.776 56.400 0.010 0.000 0.859 231 E CB -0.276 29.417 29.700 -0.011 0.000 0.812 231 E HN 0.517 nan 8.360 nan 0.000 0.492 232 Y N -0.914 119.462 120.300 0.126 0.000 2.497 232 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 232 Y C 1.878 177.836 175.900 0.097 0.000 1.137 232 Y CA 0.369 58.531 58.100 0.102 0.000 1.285 232 Y CB -0.471 38.032 38.460 0.071 0.000 0.991 232 Y HN 0.002 nan 8.280 nan 0.000 0.556 233 M N -0.245 119.386 119.600 0.051 0.000 2.159 233 M HA -0.161 4.319 4.480 0.000 0.000 0.263 233 M C 1.635 177.905 176.300 -0.049 0.000 1.063 233 M CA 1.530 56.826 55.300 -0.006 0.000 1.110 233 M CB -1.355 31.127 32.600 -0.198 0.000 1.374 233 M HN 0.435 nan 8.290 nan 0.000 0.411 234 Y N 0.781 121.101 120.300 0.033 0.000 2.242 234 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 234 Y C 2.232 178.168 175.900 0.059 0.000 1.137 234 Y CA 0.960 59.078 58.100 0.031 0.000 1.181 234 Y CB -0.655 37.794 38.460 -0.018 0.000 0.989 234 Y HN 0.279 nan 8.280 nan 0.000 0.527 235 D N -0.083 120.456 120.400 0.232 0.000 2.144 235 D HA -0.158 4.482 4.640 0.000 0.000 0.199 235 D C 2.244 178.639 176.300 0.159 0.000 0.984 235 D CA 1.349 55.452 54.000 0.171 0.000 0.834 235 D CB -0.458 40.443 40.800 0.169 0.000 0.955 235 D HN 0.345 nan 8.370 nan 0.000 0.465 236 A N 0.401 123.329 122.820 0.179 0.000 1.930 236 A HA -0.124 4.196 4.320 0.000 0.000 0.217 236 A C 2.417 180.148 177.584 0.244 0.000 1.175 236 A CA 1.595 53.759 52.037 0.211 0.000 0.627 236 A CB -0.382 18.727 19.000 0.181 0.000 0.815 236 A HN 0.148 nan 8.150 nan 0.000 0.443 237 S N -0.175 115.617 115.700 0.153 0.000 2.371 237 S HA -0.047 4.423 4.470 0.000 0.000 0.224 237 S C 1.786 176.473 174.600 0.145 0.000 1.029 237 S CA 1.310 59.589 58.200 0.131 0.000 0.978 237 S CB -0.428 62.821 63.200 0.083 0.000 0.833 237 S HN 0.559 nan 8.310 nan 0.000 0.466 238 I N 1.634 122.282 120.570 0.131 0.000 2.252 238 I HA -0.194 3.976 4.170 0.000 0.000 0.245 238 I C 2.523 178.684 176.117 0.073 0.000 1.102 238 I CA 1.149 62.507 61.300 0.097 0.000 1.385 238 I CB -0.315 37.736 38.000 0.086 0.000 1.064 238 I HN 0.245 nan 8.210 nan 0.000 0.414 239 K N 0.883 121.324 120.400 0.067 0.000 2.032 239 K HA -0.235 4.085 4.320 0.000 0.000 0.209 239 K C 1.673 178.205 176.600 -0.114 0.000 1.048 239 K CA 1.877 58.142 56.287 -0.036 0.000 0.927 239 K CB -0.171 32.284 32.500 -0.075 0.000 0.712 239 K HN 0.400 nan 8.250 nan 0.000 0.441 240 H N -0.914 118.177 119.070 0.035 0.000 2.543 240 H HA 0.192 4.748 4.556 0.000 0.000 0.269 240 H C 0.504 175.850 175.328 0.031 0.000 1.005 240 H CA 0.583 56.650 56.048 0.031 0.000 1.146 240 H CB 0.347 30.126 29.762 0.029 0.000 1.353 240 H HN 0.526 nan 8.280 nan 0.000 0.595 241 G N 1.498 110.361 108.800 0.105 0.000 2.393 241 G HA2 -0.274 3.686 3.960 0.000 0.000 0.299 241 G HA3 -0.274 3.686 3.960 0.000 0.000 0.299 241 G C 0.423 175.373 174.900 0.083 0.000 0.990 241 G CA 0.356 45.502 45.100 0.077 0.000 1.118 241 G HN 0.488 nan 8.290 nan 0.000 0.513 242 V N -2.720 117.249 119.914 0.093 0.000 2.924 242 V HA 0.575 4.695 4.120 0.000 0.000 0.305 242 V C 1.369 177.505 176.094 0.071 0.000 1.073 242 V CA -0.226 62.121 62.300 0.079 0.000 1.098 242 V CB 1.375 33.244 31.823 0.076 0.000 1.000 242 V HN 0.124 nan 8.190 nan 0.000 0.484 243 K N 2.224 122.664 120.400 0.066 0.000 2.314 243 K HA 0.304 4.624 4.320 0.000 0.000 0.198 243 K C 0.675 177.318 176.600 0.072 0.000 1.045 243 K CA 1.072 57.398 56.287 0.065 0.000 0.988 243 K CB 0.354 32.890 32.500 0.061 0.000 0.783 243 K HN 1.014 nan 8.250 nan 0.000 0.484 244 G N 0.340 109.186 108.800 0.077 0.000 2.690 244 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 244 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 244 G C -1.377 173.576 174.900 0.088 0.000 1.399 244 G CA -0.618 44.533 45.100 0.086 0.000 0.890 244 G HN -0.009 nan 8.290 nan 0.000 0.485 245 I N 0.916 121.543 120.570 0.096 0.000 2.512 245 I HA 0.308 4.478 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 -0.971 60.392 61.300 0.106 0.000 1.056 245 I CB 2.423 40.504 38.000 0.136 0.000 1.229 245 I HN 0.132 nan 8.210 nan 0.000 0.429 246 V N 6.311 126.294 119.914 0.116 0.000 2.394 246 V HA 0.203 4.323 4.120 0.000 0.000 0.282 246 V C -0.801 175.393 176.094 0.167 0.000 1.031 246 V CA -0.604 61.768 62.300 0.119 0.000 0.881 246 V CB 1.391 33.275 31.823 0.102 0.000 0.982 246 V HN 0.491 nan 8.190 nan 0.000 0.451 247 Y N 4.923 125.242 120.300 0.031 0.000 2.434 247 Y HA 0.615 5.165 4.550 0.000 0.000 0.341 247 Y C 0.547 176.442 175.900 -0.009 0.000 0.965 247 Y CA -1.361 56.762 58.100 0.038 0.000 1.205 247 Y CB 0.934 39.438 38.460 0.072 0.000 1.121 247 Y HN 0.677 nan 8.280 nan 0.000 0.507 248 A N 6.068 128.686 122.820 -0.337 0.000 3.026 248 A HA 0.436 4.756 4.320 0.000 0.000 0.272 248 A C 0.966 178.012 177.584 -0.896 0.000 1.782 248 A CA 0.243 52.007 52.037 -0.455 0.000 1.451 248 A CB -1.334 17.537 19.000 -0.215 0.000 1.081 248 A HN 0.991 nan 8.150 nan 0.000 0.611 249 G N 0.694 108.785 108.800 -1.182 0.000 2.667 249 G HA2 0.408 4.368 3.960 0.000 0.000 0.250 249 G HA3 0.408 4.368 3.960 0.000 0.000 0.250 249 G C 0.197 174.793 174.900 -0.507 0.000 1.212 249 G CA -0.673 43.723 45.100 -1.174 0.000 0.874 249 G HN 0.600 nan 8.290 nan 0.000 0.561 250 M N 1.631 121.070 119.600 -0.268 0.000 2.146 250 M HA 0.370 4.850 4.480 0.000 0.000 0.352 250 M C 1.255 177.503 176.300 -0.088 0.000 1.343 250 M CA 1.132 56.349 55.300 -0.138 0.000 1.115 250 M CB 0.739 33.313 32.600 -0.042 0.000 1.657 250 M HN 1.096 nan 8.290 nan 0.000 0.471 251 G N 2.765 111.516 108.800 -0.081 0.000 2.565 251 G HA2 -0.297 3.663 3.960 0.000 0.000 0.295 251 G HA3 -0.297 3.663 3.960 0.000 0.000 0.295 251 G C 0.186 175.052 174.900 -0.057 0.000 1.165 251 G CA 0.028 45.097 45.100 -0.051 0.000 0.977 251 G HN 1.027 nan 8.290 nan 0.000 0.546 252 A N 1.040 123.841 122.820 -0.032 0.000 3.135 252 A HA 0.645 4.965 4.320 0.000 0.000 0.253 252 A C 1.939 179.514 177.584 -0.015 0.000 1.638 252 A CA 1.405 53.429 52.037 -0.023 0.000 1.295 252 A CB -1.257 17.740 19.000 -0.005 0.000 1.106 252 A HN 2.814 nan 8.150 nan 0.000 0.648 253 G N 0.147 108.918 108.800 -0.049 0.000 2.198 253 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 253 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 253 G C 0.337 175.322 174.900 0.142 0.000 1.025 253 G CA 0.422 45.514 45.100 -0.013 0.000 0.769 253 G HN 0.774 nan 8.290 nan 0.000 0.507 254 S N -0.547 115.207 115.700 0.091 0.000 2.549 254 S HA 0.475 4.945 4.470 0.000 0.000 0.283 254 S C 0.779 175.506 174.600 0.212 0.000 1.320 254 S CA 0.058 58.324 58.200 0.110 0.000 1.058 254 S CB 1.771 64.998 63.200 0.045 0.000 0.882 254 S HN 1.493 nan 8.310 nan 0.000 0.498 255 V N 1.445 121.419 119.914 0.099 0.000 2.612 255 V HA 0.810 4.930 4.120 0.000 0.000 0.301 255 V C 0.338 176.407 176.094 -0.041 0.000 1.046 255 V CA -0.934 61.355 62.300 -0.020 0.000 0.946 255 V CB 1.338 33.038 31.823 -0.206 0.000 1.003 255 V HN 0.870 nan 8.190 nan 0.000 0.459 256 S N 2.973 118.633 115.700 -0.068 0.000 2.713 256 S HA 0.457 4.927 4.470 0.000 0.000 0.277 256 S C 0.814 175.350 174.600 -0.108 0.000 1.168 256 S CA -0.392 57.766 58.200 -0.069 0.000 0.994 256 S CB 1.141 64.302 63.200 -0.066 0.000 1.054 256 S HN 0.772 nan 8.310 nan 0.000 0.555 257 K N 0.565 120.913 120.400 -0.086 0.000 2.044 257 K HA -0.139 4.181 4.320 0.000 0.000 0.210 257 K C 2.421 178.948 176.600 -0.122 0.000 1.049 257 K CA 1.787 58.019 56.287 -0.091 0.000 0.927 257 K CB -0.284 32.178 32.500 -0.063 0.000 0.713 257 K HN 0.524 nan 8.250 nan 0.000 0.443 258 R N -0.162 120.264 120.500 -0.123 0.000 2.090 258 R HA -0.044 4.296 4.340 0.000 0.000 0.228 258 R C 2.541 178.699 176.300 -0.236 0.000 1.110 258 R CA 1.191 57.206 56.100 -0.142 0.000 0.973 258 R CB -0.400 29.832 30.300 -0.113 0.000 0.869 258 R HN 0.316 nan 8.270 nan 0.000 0.440 259 G N 0.854 109.498 108.800 -0.260 0.000 2.403 259 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 259 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 259 G C 1.020 175.573 174.900 -0.578 0.000 1.154 259 G CA 0.849 45.677 45.100 -0.453 0.000 0.784 259 G HN 0.250 nan 8.290 nan 0.000 0.538 260 D N 1.078 121.260 120.400 -0.363 0.000 2.097 260 D HA -0.000 4.640 4.640 0.000 0.000 0.195 260 D C 2.693 178.816 176.300 -0.295 0.000 0.989 260 D CA 1.469 55.291 54.000 -0.297 0.000 0.827 260 D CB -0.405 40.284 40.800 -0.185 0.000 0.966 260 D HN 0.210 nan 8.370 nan 0.000 0.456 261 A N -0.066 122.597 122.820 -0.261 0.000 1.930 261 A HA 0.075 4.395 4.320 0.000 0.000 0.217 261 A C 2.360 179.777 177.584 -0.278 0.000 1.175 261 A CA 1.887 53.796 52.037 -0.212 0.000 0.627 261 A CB -1.163 17.749 19.000 -0.147 0.000 0.815 261 A HN 0.364 nan 8.150 nan 0.000 0.443 262 G N -0.126 108.390 108.800 -0.473 0.000 2.408 262 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 262 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 262 G C 1.509 176.027 174.900 -0.636 0.000 1.150 262 G CA 1.055 45.762 45.100 -0.655 0.000 0.776 262 G HN 0.470 nan 8.290 nan 0.000 0.542 263 I N -0.055 120.103 120.570 -0.687 0.000 2.286 263 I HA -0.089 4.081 4.170 0.000 0.000 0.245 263 I C 3.021 179.020 176.117 -0.196 0.000 1.104 263 I CA 0.683 61.755 61.300 -0.380 0.000 1.397 263 I CB -0.170 37.609 38.000 -0.369 0.000 1.072 263 I HN 0.084 nan 8.210 nan 0.000 0.417 264 R N 0.747 121.132 120.500 -0.192 0.000 2.096 264 R HA -0.195 4.145 4.340 0.000 0.000 0.235 264 R C 2.309 178.561 176.300 -0.080 0.000 1.127 264 R CA 1.254 57.285 56.100 -0.115 0.000 0.968 264 R CB -0.287 29.948 30.300 -0.108 0.000 0.861 264 R HN 0.285 nan 8.270 nan 0.000 0.440 265 K N 0.537 120.883 120.400 -0.090 0.000 2.148 265 K HA -0.077 4.243 4.320 0.000 0.000 0.204 265 K C 1.990 178.582 176.600 -0.013 0.000 1.050 265 K CA 1.193 57.454 56.287 -0.044 0.000 0.942 265 K CB 0.009 32.486 32.500 -0.039 0.000 0.724 265 K HN 0.145 nan 8.250 nan 0.000 0.446 266 A N 1.229 124.042 122.820 -0.012 0.000 1.897 266 A HA -0.141 4.179 4.320 0.000 0.000 0.215 266 A C 1.774 179.370 177.584 0.020 0.000 1.181 266 A CA 1.381 53.437 52.037 0.032 0.000 0.620 266 A CB -0.348 18.695 19.000 0.072 0.000 0.821 266 A HN 0.404 nan 8.150 nan 0.000 0.443 267 E N 0.453 120.650 120.200 -0.004 0.000 2.106 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C 2.114 178.715 176.600 0.002 0.000 0.984 267 E CA 1.307 57.706 56.400 -0.002 0.000 0.806 267 E CB -0.187 29.502 29.700 -0.018 0.000 0.750 267 E HN 0.770 nan 8.360 nan 0.000 0.458 268 S N 0.418 116.115 115.700 -0.005 0.000 2.595 268 S HA -0.005 4.465 4.470 0.000 0.000 0.235 268 S C 1.377 175.982 174.600 0.007 0.000 0.974 268 S CA 0.591 58.789 58.200 -0.002 0.000 0.942 268 S CB 0.128 63.323 63.200 -0.009 0.000 0.766 268 S HN -0.001 nan 8.310 nan 0.000 0.536 269 K N 0.532 120.940 120.400 0.015 0.000 2.414 269 K HA 0.336 4.656 4.320 0.000 0.000 0.204 269 K C 1.130 177.746 176.600 0.027 0.000 1.026 269 K CA 0.391 56.691 56.287 0.022 0.000 1.108 269 K CB 0.245 32.762 32.500 0.028 0.000 0.855 269 K HN 0.481 nan 8.250 nan 0.000 0.517 270 G N 1.786 110.601 108.800 0.025 0.000 2.143 270 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 270 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 270 G C 0.174 175.097 174.900 0.040 0.000 0.981 270 G CA -0.046 45.072 45.100 0.031 0.000 0.665 270 G HN 0.309 nan 8.290 nan 0.000 0.528 271 I N 1.130 121.725 120.570 0.042 0.000 2.395 271 I HA 0.327 4.497 4.170 0.000 0.000 0.289 271 I C 0.841 176.989 176.117 0.052 0.000 1.023 271 I CA -0.889 60.444 61.300 0.053 0.000 1.350 271 I CB 1.522 39.560 38.000 0.063 0.000 1.409 271 I HN -0.136 nan 8.210 nan 0.000 0.507 272 V N 7.605 127.556 119.914 0.061 0.000 2.455 272 V HA 0.156 4.276 4.120 0.000 0.000 0.273 272 V C 0.233 176.361 176.094 0.057 0.000 1.045 272 V CA -0.395 61.941 62.300 0.059 0.000 0.976 272 V CB 1.228 33.100 31.823 0.082 0.000 0.993 272 V HN 0.396 nan 8.190 nan 0.000 0.475 273 V N 6.046 125.981 119.914 0.034 0.000 2.417 273 V HA 0.466 4.586 4.120 0.000 0.000 0.291 273 V C -0.145 175.942 176.094 -0.012 0.000 1.024 273 V CA -0.557 61.764 62.300 0.034 0.000 0.861 273 V CB 1.889 33.729 31.823 0.029 0.000 0.985 273 V HN 0.595 nan 8.190 nan 0.000 0.436 274 V N 5.637 125.539 119.914 -0.021 0.000 2.409 274 V HA 0.461 4.581 4.120 0.000 0.000 0.291 274 V C 0.172 176.247 176.094 -0.033 0.000 1.020 274 V CA -0.830 61.385 62.300 -0.142 0.000 0.848 274 V CB 1.715 33.334 31.823 -0.340 0.000 0.990 274 V HN 0.795 nan 8.190 nan 0.000 0.430 275 R N 2.789 123.276 120.500 -0.021 0.000 2.220 275 R HA 0.429 4.769 4.340 0.000 0.000 0.340 275 R C 0.397 176.686 176.300 -0.018 0.000 1.076 275 R CA 0.029 56.186 56.100 0.095 0.000 0.920 275 R CB 1.157 31.547 30.300 0.151 0.000 1.062 275 R HN 0.756 nan 8.270 nan 0.000 0.469 276 S N 1.356 117.024 115.700 -0.052 0.000 2.448 276 S HA 0.461 4.931 4.470 0.000 0.000 0.271 276 S C -0.252 174.258 174.600 -0.151 0.000 1.145 276 S CA -0.453 57.698 58.200 -0.082 0.000 1.022 276 S CB 1.244 64.414 63.200 -0.050 0.000 1.202 276 S HN 0.451 nan 8.310 nan 0.000 0.479 277 S N -1.087 114.528 115.700 -0.142 0.000 2.536 277 S HA 0.413 4.883 4.470 0.000 0.000 0.271 277 S C 0.129 174.631 174.600 -0.163 0.000 1.134 277 S CA -0.749 57.347 58.200 -0.173 0.000 0.897 277 S CB 1.189 64.328 63.200 -0.102 0.000 1.094 277 S HN 0.742 nan 8.310 nan 0.000 0.473 278 R N 1.686 122.051 120.500 -0.225 0.000 2.310 278 R HA 0.088 4.428 4.340 0.000 0.000 0.202 278 R C 1.475 177.740 176.300 -0.058 0.000 0.933 278 R CA 1.132 57.133 56.100 -0.165 0.000 1.054 278 R CB -1.012 29.055 30.300 -0.389 0.000 0.985 278 R HN 0.670 nan 8.270 nan 0.000 0.489 279 T N -2.481 112.032 114.554 -0.068 0.000 2.684 279 T HA 0.014 4.364 4.350 0.000 0.000 0.267 279 T C 1.770 176.458 174.700 -0.020 0.000 1.036 279 T CA 1.519 63.598 62.100 -0.036 0.000 1.148 279 T CB -0.287 68.557 68.868 -0.039 0.000 0.863 279 T HN 0.497 nan 8.240 nan 0.000 0.436 280 G N 0.241 109.028 108.800 -0.022 0.000 2.480 280 G HA2 0.072 4.032 3.960 0.000 0.000 0.193 280 G HA3 0.072 4.032 3.960 0.000 0.000 0.193 280 G C 0.318 175.207 174.900 -0.019 0.000 1.004 280 G CA 0.372 45.462 45.100 -0.017 0.000 0.696 280 G HN 1.588 nan 8.290 nan 0.000 0.478 281 S N -1.263 114.424 115.700 -0.021 0.000 2.661 281 S HA 0.921 5.391 4.470 0.000 0.000 0.268 281 S C 0.236 174.825 174.600 -0.018 0.000 1.162 281 S CA 0.636 58.824 58.200 -0.020 0.000 0.817 281 S CB 1.596 64.776 63.200 -0.034 0.000 1.141 281 S HN 2.470 nan 8.310 nan 0.000 0.477 282 G N -0.195 108.596 108.800 -0.015 0.000 2.661 282 G HA2 0.155 4.115 3.960 0.000 0.000 0.685 282 G HA3 0.155 4.115 3.960 0.000 0.000 0.685 282 G C -1.310 173.596 174.900 0.010 0.000 1.298 282 G CA -0.488 44.607 45.100 -0.008 0.000 0.855 282 G HN 1.068 nan 8.290 nan 0.000 0.560 283 I N 0.294 120.875 120.570 0.018 0.000 2.359 283 I HA 0.416 4.586 4.170 0.000 0.000 0.294 283 I C 0.727 176.863 176.117 0.031 0.000 0.987 283 I CA -0.757 60.568 61.300 0.040 0.000 1.225 283 I CB 1.361 39.394 38.000 0.053 0.000 1.366 283 I HN 0.360 nan 8.210 nan 0.000 0.466 284 V N 8.713 128.649 119.914 0.036 0.000 2.320 284 V HA 0.227 4.347 4.120 0.000 0.000 0.265 284 V C -1.888 174.237 176.094 0.052 0.000 1.048 284 V CA -1.391 60.923 62.300 0.024 0.000 0.865 284 V CB 0.893 32.717 31.823 0.001 0.000 1.043 284 V HN 0.601 nan 8.190 nan 0.000 0.474 285 P HA 0.310 nan 4.420 nan 0.000 0.274 285 P C -2.750 174.586 177.300 0.060 0.000 1.231 285 P CA -1.889 61.248 63.100 0.062 0.000 0.790 285 P CB 0.161 31.884 31.700 0.038 0.000 0.951 286 P HA 0.170 nan 4.420 nan 0.000 0.267 286 P C -0.635 176.684 177.300 0.033 0.000 1.205 286 P CA 0.741 63.878 63.100 0.062 0.000 0.765 286 P CB 0.161 31.901 31.700 0.065 0.000 0.828 287 D N 1.725 122.139 120.400 0.023 0.000 2.686 287 D HA 0.396 5.036 4.640 0.000 0.000 0.249 287 D C 0.561 176.864 176.300 0.005 0.000 1.260 287 D CA -0.676 53.331 54.000 0.012 0.000 0.910 287 D CB 1.509 42.315 40.800 0.009 0.000 1.323 287 D HN 0.173 nan 8.370 nan 0.000 0.561 288 A N 2.520 125.342 122.820 0.002 0.000 2.066 288 A HA 0.146 4.466 4.320 0.000 0.000 0.218 288 A C 1.824 179.403 177.584 -0.009 0.000 1.157 288 A CA 1.323 53.359 52.037 -0.002 0.000 0.670 288 A CB -0.242 18.757 19.000 -0.002 0.000 0.804 288 A HN 0.566 nan 8.150 nan 0.000 0.453 289 G N -1.335 107.460 108.800 -0.010 0.000 2.848 289 G HA2 0.235 4.195 3.960 0.000 0.000 0.208 289 G HA3 0.235 4.195 3.960 0.000 0.000 0.208 289 G C 0.557 175.443 174.900 -0.023 0.000 1.152 289 G CA 0.009 45.099 45.100 -0.016 0.000 0.789 289 G HN 0.568 nan 8.290 nan 0.000 0.531 290 Q N -0.000 119.787 119.800 -0.022 0.000 2.394 290 Q HA 0.368 4.708 4.340 0.000 0.000 0.273 290 Q C -2.516 173.461 176.000 -0.038 0.000 1.089 290 Q CA -1.957 53.826 55.803 -0.033 0.000 0.812 290 Q CB 2.975 31.701 28.738 -0.022 0.000 1.353 290 Q HN 0.047 nan 8.270 nan 0.000 0.438 291 P HA 0.360 nan 4.420 nan 0.000 0.279 291 P C 0.008 177.275 177.300 -0.054 0.000 1.276 291 P CA 0.197 63.259 63.100 -0.062 0.000 0.801 291 P CB 0.544 32.188 31.700 -0.094 0.000 1.127 292 G N -0.987 107.786 108.800 -0.046 0.000 2.828 292 G HA2 -0.146 3.814 3.960 0.000 0.000 0.463 292 G HA3 -0.146 3.814 3.960 0.000 0.000 0.463 292 G C -0.922 173.955 174.900 -0.038 0.000 1.394 292 G CA -0.521 44.556 45.100 -0.038 0.000 0.862 292 G HN 0.576 nan 8.290 nan 0.000 0.540 293 L N -0.556 120.627 121.223 -0.067 0.000 2.387 293 L HA 0.732 5.072 4.340 0.000 0.000 0.266 293 L C 1.116 177.894 176.870 -0.153 0.000 1.059 293 L CA -1.125 53.652 54.840 -0.105 0.000 0.801 293 L CB 1.540 43.505 42.059 -0.157 0.000 1.223 293 L HN 0.889 nan 8.230 nan 0.000 0.456 294 V N -1.430 118.389 119.914 -0.157 0.000 2.532 294 V HA 0.572 4.692 4.120 0.000 0.000 0.295 294 V C 0.585 176.493 176.094 -0.309 0.000 1.041 294 V CA -0.415 61.795 62.300 -0.150 0.000 0.926 294 V CB 1.232 33.044 31.823 -0.018 0.000 0.992 294 V HN 0.868 nan 8.190 nan 0.000 0.457 295 A N 1.768 124.451 122.820 -0.230 0.000 2.278 295 A HA 0.191 4.511 4.320 0.000 0.000 0.212 295 A C 1.118 178.738 177.584 0.061 0.000 1.213 295 A CA 0.706 52.644 52.037 -0.166 0.000 0.840 295 A CB -0.958 18.001 19.000 -0.069 0.000 0.866 295 A HN 1.337 nan 8.150 nan 0.000 0.489 296 D N -0.534 119.869 120.400 0.004 0.000 3.845 296 D HA -0.275 4.365 4.640 0.000 0.000 0.144 296 D C 1.190 177.550 176.300 0.101 0.000 0.889 296 D CA 2.850 56.903 54.000 0.088 0.000 1.096 296 D CB -1.243 39.624 40.800 0.113 0.000 0.515 296 D HN 0.687 nan 8.370 nan 0.000 0.525 297 S N 0.158 115.934 115.700 0.127 0.000 2.539 297 S HA 0.362 4.832 4.470 0.000 0.000 0.221 297 S C 1.019 175.673 174.600 0.089 0.000 0.987 297 S CA -0.376 57.886 58.200 0.104 0.000 0.929 297 S CB -0.019 63.258 63.200 0.128 0.000 0.832 297 S HN 0.368 nan 8.310 nan 0.000 0.492 298 L N 3.676 124.956 121.223 0.095 0.000 2.410 298 L HA 0.284 4.624 4.340 0.000 0.000 0.273 298 L C 0.929 177.818 176.870 0.032 0.000 1.152 298 L CA -0.471 54.394 54.840 0.041 0.000 0.855 298 L CB 0.754 42.871 42.059 0.097 0.000 1.129 298 L HN 0.374 nan 8.230 nan 0.000 0.463 299 S N 2.946 118.639 115.700 -0.012 0.000 2.600 299 S HA 0.226 4.696 4.470 0.000 0.000 0.265 299 S C -1.845 172.765 174.600 0.017 0.000 1.325 299 S CA -1.140 57.058 58.200 -0.004 0.000 1.002 299 S CB 0.813 64.004 63.200 -0.015 0.000 0.921 299 S HN 0.412 nan 8.310 nan 0.000 0.554 300 P HA -0.093 nan 4.420 nan 0.000 0.216 300 P C 1.577 178.911 177.300 0.057 0.000 1.153 300 P CA 2.032 65.152 63.100 0.035 0.000 0.858 300 P CB -0.281 31.436 31.700 0.027 0.000 0.789 301 A N -0.203 122.643 122.820 0.043 0.000 1.902 301 A HA -0.206 4.114 4.320 0.000 0.000 0.217 301 A C 2.090 179.710 177.584 0.060 0.000 1.181 301 A CA 1.753 53.819 52.037 0.049 0.000 0.623 301 A CB -0.968 18.054 19.000 0.037 0.000 0.818 301 A HN 0.158 nan 8.150 nan 0.000 0.443 302 K N -0.196 120.212 120.400 0.014 0.000 2.167 302 K HA 0.010 4.330 4.320 0.000 0.000 0.203 302 K C 2.241 178.897 176.600 0.092 0.000 1.052 302 K CA 1.153 57.423 56.287 -0.028 0.000 0.956 302 K CB -0.100 32.170 32.500 -0.383 0.000 0.735 302 K HN 0.392 nan 8.250 nan 0.000 0.451 303 S N 1.205 116.986 115.700 0.136 0.000 2.382 303 S HA -0.156 4.314 4.470 0.000 0.000 0.228 303 S C 1.894 176.676 174.600 0.303 0.000 1.027 303 S CA 1.127 59.531 58.200 0.340 0.000 0.991 303 S CB -0.145 63.245 63.200 0.316 0.000 0.823 303 S HN 0.315 nan 8.310 nan 0.000 0.469 304 R N 0.957 121.569 120.500 0.186 0.000 2.075 304 R HA -0.056 4.284 4.340 0.000 0.000 0.232 304 R C 1.963 178.334 176.300 0.119 0.000 1.126 304 R CA 1.277 57.465 56.100 0.147 0.000 0.963 304 R CB -0.288 30.076 30.300 0.107 0.000 0.858 304 R HN 0.264 nan 8.270 nan 0.000 0.435 305 I N 1.303 121.950 120.570 0.127 0.000 2.163 305 I HA -0.267 3.903 4.170 0.000 0.000 0.243 305 I C 2.411 178.479 176.117 -0.083 0.000 1.085 305 I CA 0.977 62.335 61.300 0.097 0.000 1.347 305 I CB -1.188 36.932 38.000 0.200 0.000 1.044 305 I HN 0.306 nan 8.210 nan 0.000 0.408 306 L N 0.652 121.819 121.223 -0.094 0.000 2.046 306 L HA -0.182 4.158 4.340 0.000 0.000 0.208 306 L C 2.356 179.006 176.870 -0.367 0.000 1.077 306 L CA 1.565 56.151 54.840 -0.424 0.000 0.747 306 L CB -0.846 40.906 42.059 -0.511 0.000 0.896 306 L HN 0.132 nan 8.230 nan 0.000 0.432 307 L N -0.633 120.570 121.223 -0.034 0.000 2.012 307 L HA -0.242 4.098 4.340 0.000 0.000 0.210 307 L C 2.556 179.441 176.870 0.026 0.000 1.073 307 L CA 2.402 57.329 54.840 0.145 0.000 0.748 307 L CB -0.684 41.556 42.059 0.302 0.000 0.891 307 L HN 0.497 nan 8.230 nan 0.000 0.431 308 M N -1.322 118.278 119.600 0.000 0.000 2.082 308 M HA -0.273 4.207 4.480 0.000 0.000 0.258 308 M C 2.126 178.381 176.300 -0.075 0.000 1.069 308 M CA 2.113 57.411 55.300 -0.003 0.000 1.102 308 M CB -0.208 32.411 32.600 0.032 0.000 1.336 308 M HN 0.354 nan 8.290 nan 0.000 0.404 309 L N -0.115 120.963 121.223 -0.240 0.000 2.141 309 L HA -0.095 4.245 4.340 0.000 0.000 0.209 309 L C 2.681 179.395 176.870 -0.261 0.000 1.094 309 L CA 0.869 55.480 54.840 -0.382 0.000 0.763 309 L CB -0.879 40.665 42.059 -0.858 0.000 0.908 309 L HN 0.418 nan 8.230 nan 0.000 0.437 310 A N -0.072 122.596 122.820 -0.254 0.000 2.066 310 A HA -0.050 4.270 4.320 0.000 0.000 0.218 310 A C 2.091 179.731 177.584 0.093 0.000 1.157 310 A CA 0.914 52.956 52.037 0.010 0.000 0.670 310 A CB -0.448 18.581 19.000 0.048 0.000 0.804 310 A HN 0.390 nan 8.150 nan 0.000 0.453 311 L N 0.185 121.440 121.223 0.054 0.000 2.610 311 L HA -0.033 4.307 4.340 0.000 0.000 0.232 311 L C 2.351 179.255 176.870 0.057 0.000 1.149 311 L CA 1.208 56.091 54.840 0.071 0.000 0.872 311 L CB -0.256 41.842 42.059 0.065 0.000 0.992 311 L HN 0.622 nan 8.230 nan 0.000 0.447 312 T N -5.408 109.175 114.554 0.047 0.000 3.037 312 T HA 0.070 4.420 4.350 0.000 0.000 0.252 312 T C 1.807 176.533 174.700 0.043 0.000 1.073 312 T CA -0.110 62.014 62.100 0.041 0.000 1.091 312 T CB 0.267 69.153 68.868 0.029 0.000 0.935 312 T HN 0.006 nan 8.240 nan 0.000 0.488 313 K N 0.862 121.297 120.400 0.058 0.000 2.121 313 K HA 0.299 4.619 4.320 0.000 0.000 0.203 313 K C 1.202 177.844 176.600 0.070 0.000 1.041 313 K CA 0.797 57.106 56.287 0.037 0.000 0.969 313 K CB 0.058 32.543 32.500 -0.025 0.000 0.799 313 K HN 0.429 nan 8.250 nan 0.000 0.456 314 T N -1.531 113.092 114.554 0.115 0.000 2.754 314 T HA 0.342 4.692 4.350 0.000 0.000 0.296 314 T C -0.402 174.369 174.700 0.117 0.000 1.205 314 T CA -0.412 61.758 62.100 0.117 0.000 1.009 314 T CB 1.710 70.667 68.868 0.147 0.000 1.368 314 T HN 0.028 nan 8.240 nan 0.000 0.509 315 T N 1.201 115.815 114.554 0.099 0.000 3.087 315 T HA 0.266 4.616 4.350 0.000 0.000 0.283 315 T C 0.261 175.012 174.700 0.085 0.000 0.956 315 T CA -0.410 61.744 62.100 0.090 0.000 0.894 315 T CB -0.047 68.861 68.868 0.066 0.000 1.160 315 T HN 0.511 nan 8.240 nan 0.000 0.532 316 N N 3.299 122.049 118.700 0.083 0.000 2.438 316 N HA 0.130 4.870 4.740 0.000 0.000 0.267 316 N C -1.954 173.602 175.510 0.077 0.000 1.222 316 N CA -1.885 51.204 53.050 0.065 0.000 0.930 316 N CB 1.499 40.015 38.487 0.049 0.000 1.083 316 N HN -0.051 nan 8.380 nan 0.000 0.476 317 P HA -0.149 nan 4.420 nan 0.000 0.216 317 P C 0.706 178.046 177.300 0.067 0.000 1.153 317 P CA 1.597 64.738 63.100 0.068 0.000 0.858 317 P CB 0.135 31.862 31.700 0.045 0.000 0.789 318 A N -0.837 122.010 122.820 0.045 0.000 1.933 318 A HA -0.137 4.183 4.320 0.000 0.000 0.218 318 A C 2.287 179.877 177.584 0.010 0.000 1.175 318 A CA 1.750 53.806 52.037 0.033 0.000 0.628 318 A CB -1.591 17.419 19.000 0.018 0.000 0.814 318 A HN 0.059 nan 8.150 nan 0.000 0.444 319 V N 0.163 120.070 119.914 -0.012 0.000 2.453 319 V HA -0.201 3.919 4.120 0.000 0.000 0.247 319 V C 2.364 178.358 176.094 -0.166 0.000 1.048 319 V CA 1.707 63.928 62.300 -0.132 0.000 1.049 319 V CB -0.671 31.102 31.823 -0.083 0.000 0.672 319 V HN 0.557 nan 8.190 nan 0.000 0.457 320 I N 0.049 120.692 120.570 0.121 0.000 2.315 320 I HA -0.261 3.909 4.170 0.000 0.000 0.248 320 I C 2.637 178.992 176.117 0.396 0.000 1.117 320 I CA 1.514 63.037 61.300 0.371 0.000 1.404 320 I CB -0.344 37.864 38.000 0.346 0.000 1.071 320 I HN 0.339 nan 8.210 nan 0.000 0.419 321 Q N 1.264 121.202 119.800 0.229 0.000 2.124 321 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 321 Q C 1.619 177.782 176.000 0.272 0.000 0.977 321 Q CA 1.794 57.730 55.803 0.221 0.000 0.850 321 Q CB -0.157 28.669 28.738 0.147 0.000 0.901 321 Q HN 0.391 nan 8.270 nan 0.000 0.429 322 D N -1.076 119.418 120.400 0.155 0.000 2.144 322 D HA -0.154 4.486 4.640 0.000 0.000 0.199 322 D C 1.440 177.866 176.300 0.210 0.000 0.984 322 D CA 1.028 55.105 54.000 0.129 0.000 0.834 322 D CB -0.255 40.503 40.800 -0.071 0.000 0.955 322 D HN 0.361 nan 8.370 nan 0.000 0.465 323 Y N -0.277 120.196 120.300 0.288 0.000 2.224 323 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 323 Y C 2.167 178.201 175.900 0.224 0.000 1.146 323 Y CA 0.468 58.748 58.100 0.300 0.000 1.182 323 Y CB -0.821 37.727 38.460 0.147 0.000 0.983 323 Y HN -0.025 nan 8.280 nan 0.000 0.524 324 F N -1.239 118.867 119.950 0.259 0.000 2.365 324 F HA -0.171 4.356 4.527 0.000 0.000 0.300 324 F C 2.094 177.894 175.800 0.000 0.000 1.090 324 F CA 1.269 59.315 58.000 0.076 0.000 1.408 324 F CB -0.199 38.751 39.000 -0.085 0.000 1.060 324 F HN 0.221 nan 8.300 nan 0.000 0.534 325 H N -1.842 117.428 119.070 0.334 0.000 2.553 325 H HA 0.376 4.932 4.556 0.000 0.000 0.265 325 H C 1.784 177.219 175.328 0.179 0.000 0.964 325 H CA 0.884 57.064 56.048 0.221 0.000 1.156 325 H CB 0.296 30.154 29.762 0.160 0.000 1.411 325 H HN 0.286 nan 8.280 nan 0.000 0.558 326 A N -0.456 122.550 122.820 0.310 0.000 2.026 326 A HA 0.196 4.516 4.320 0.000 0.000 0.198 326 A C 0.288 177.898 177.584 0.043 0.000 1.390 326 A CA -0.100 52.032 52.037 0.158 0.000 0.915 326 A CB 0.243 19.317 19.000 0.123 0.000 0.974 326 A HN 0.097 nan 8.150 nan 0.000 0.477 327 Y N 0.000 120.401 120.300 0.168 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.184 58.100 0.140 0.000 1.940 327 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758