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_B 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 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 2.047 123.265 121.223 -0.009 0.000 2.418 4 L HA 0.511 4.851 4.340 0.000 0.000 0.265 4 L C -1.667 175.194 176.870 -0.014 0.000 1.143 4 L CA -1.476 53.356 54.840 -0.013 0.000 0.809 4 L CB 0.300 42.351 42.059 -0.014 0.000 1.124 4 L HN 0.263 nan 8.230 nan 0.000 0.456 5 P HA 0.025 nan 4.420 nan 0.000 0.268 5 P C -1.248 176.040 177.300 -0.020 0.000 1.208 5 P CA -0.167 62.922 63.100 -0.018 0.000 0.777 5 P CB 0.350 32.036 31.700 -0.022 0.000 0.875 6 N N 2.317 121.006 118.700 -0.018 0.000 2.462 6 N HA 0.263 5.003 4.740 0.000 0.000 0.242 6 N C -0.640 174.856 175.510 -0.022 0.000 1.010 6 N CA -0.117 52.922 53.050 -0.018 0.000 0.939 6 N CB 0.236 38.714 38.487 -0.015 0.000 1.127 6 N HN 0.211 nan 8.380 nan 0.000 0.509 7 I N 2.197 122.750 120.570 -0.027 0.000 2.404 7 I HA 0.337 4.507 4.170 0.000 0.000 0.293 7 I C 0.071 176.168 176.117 -0.033 0.000 0.992 7 I CA -0.905 60.375 61.300 -0.033 0.000 1.149 7 I CB 1.534 39.508 38.000 -0.042 0.000 1.315 7 I HN 0.015 nan 8.210 nan 0.000 0.446 8 V N 7.187 127.079 119.914 -0.036 0.000 2.370 8 V HA 0.412 4.532 4.120 0.000 0.000 0.279 8 V C 0.353 176.417 176.094 -0.051 0.000 1.029 8 V CA -0.537 61.740 62.300 -0.037 0.000 0.870 8 V CB 1.775 33.578 31.823 -0.034 0.000 0.984 8 V HN 0.421 nan 8.190 nan 0.000 0.451 9 I N 6.292 126.834 120.570 -0.047 0.000 2.304 9 I HA 0.345 4.515 4.170 0.000 0.000 0.291 9 I C -0.388 175.695 176.117 -0.056 0.000 1.018 9 I CA -0.217 61.049 61.300 -0.056 0.000 1.260 9 I CB 0.999 38.974 38.000 -0.042 0.000 1.390 9 I HN 0.360 nan 8.210 nan 0.000 0.475 10 L N 6.586 127.762 121.223 -0.080 0.000 2.272 10 L HA 0.597 4.937 4.340 0.000 0.000 0.289 10 L C 0.329 177.161 176.870 -0.064 0.000 1.032 10 L CA -0.488 54.309 54.840 -0.072 0.000 0.810 10 L CB 1.427 43.432 42.059 -0.090 0.000 1.205 10 L HN 0.618 nan 8.230 nan 0.000 0.422 11 A N 1.531 124.329 122.820 -0.036 0.000 2.276 11 A HA 0.561 4.881 4.320 0.000 0.000 0.316 11 A C 0.699 178.276 177.584 -0.011 0.000 1.229 11 A CA -0.252 51.772 52.037 -0.021 0.000 0.851 11 A CB 0.741 19.732 19.000 -0.015 0.000 1.165 11 A HN 0.832 nan 8.150 nan 0.000 0.513 12 T N -0.710 113.844 114.554 -0.000 0.000 2.975 12 T HA 0.538 4.888 4.350 0.000 0.000 0.257 12 T C 1.000 175.672 174.700 -0.046 0.000 1.003 12 T CA 1.018 63.116 62.100 -0.003 0.000 0.932 12 T CB -0.026 68.877 68.868 0.059 0.000 1.087 12 T HN 2.391 nan 8.240 nan 0.000 0.512 13 G N 0.214 108.990 108.800 -0.040 0.000 2.301 13 G HA2 0.438 4.398 3.960 0.000 0.000 0.194 13 G HA3 0.438 4.398 3.960 0.000 0.000 0.194 13 G C 0.151 175.023 174.900 -0.046 0.000 1.266 13 G CA -0.061 45.011 45.100 -0.045 0.000 1.210 13 G HN 1.861 nan 8.290 nan 0.000 0.524 14 G N -2.953 105.816 108.800 -0.052 0.000 2.712 14 G HA2 0.292 4.252 3.960 0.000 0.000 0.683 14 G HA3 0.292 4.252 3.960 0.000 0.000 0.683 14 G C 0.743 175.657 174.900 0.024 0.000 1.320 14 G CA 0.661 45.746 45.100 -0.025 0.000 0.847 14 G HN 1.854 nan 8.290 nan 0.000 0.553 15 T N 0.389 114.975 114.554 0.053 0.000 2.962 15 T HA -0.027 4.323 4.350 0.000 0.000 0.270 15 T C 2.419 177.168 174.700 0.082 0.000 1.088 15 T CA 1.379 63.533 62.100 0.090 0.000 1.127 15 T CB -0.144 68.794 68.868 0.116 0.000 0.883 15 T HN 0.586 nan 8.240 nan 0.000 0.493 16 I N 0.832 121.443 120.570 0.067 0.000 2.423 16 I HA -0.126 4.044 4.170 0.000 0.000 0.254 16 I C 1.754 177.896 176.117 0.042 0.000 1.151 16 I CA 0.974 62.307 61.300 0.056 0.000 1.421 16 I CB -0.095 37.939 38.000 0.055 0.000 1.079 16 I HN 0.180 nan 8.210 nan 0.000 0.431 17 A N 0.246 123.089 122.820 0.038 0.000 2.630 17 A HA 0.535 4.855 4.320 0.000 0.000 0.290 17 A C 0.626 178.234 177.584 0.040 0.000 1.267 17 A CA 0.048 52.103 52.037 0.030 0.000 0.950 17 A CB -0.530 18.480 19.000 0.018 0.000 1.144 17 A HN 0.385 nan 8.150 nan 0.000 0.527 18 G N 0.027 108.863 108.800 0.062 0.000 2.410 18 G HA2 0.519 4.479 3.960 0.000 0.000 0.330 18 G HA3 0.519 4.479 3.960 0.000 0.000 0.330 18 G C -0.207 174.737 174.900 0.073 0.000 1.142 18 G CA 0.152 45.311 45.100 0.098 0.000 0.902 18 G HN 0.775 nan 8.290 nan 0.000 0.491 19 S N -0.670 115.080 115.700 0.083 0.000 2.541 19 S HA 0.843 5.314 4.470 0.000 0.000 0.280 19 S C -0.224 174.339 174.600 -0.061 0.000 1.112 19 S CA -0.317 57.879 58.200 -0.008 0.000 0.925 19 S CB 1.934 65.134 63.200 -0.001 0.000 1.067 19 S HN 1.453 nan 8.310 nan 0.000 0.479 20 A N 1.693 124.353 122.820 -0.267 0.000 2.312 20 A HA 0.964 5.284 4.320 0.000 0.000 0.310 20 A C 1.177 178.657 177.584 -0.173 0.000 1.139 20 A CA -0.506 51.284 52.037 -0.412 0.000 0.886 20 A CB 0.353 18.784 19.000 -0.948 0.000 1.350 20 A HN 1.595 nan 8.150 nan 0.000 0.479 21 A N -0.581 122.169 122.820 -0.116 0.000 1.873 21 A HA 0.459 4.779 4.320 0.000 0.000 0.215 21 A C 1.260 178.804 177.584 -0.067 0.000 1.186 21 A CA 1.957 53.963 52.037 -0.053 0.000 0.616 21 A CB -0.623 18.370 19.000 -0.011 0.000 0.823 21 A HN 2.031 nan 8.150 nan 0.000 0.442 22 A N -0.996 121.770 122.820 -0.090 0.000 2.386 22 A HA 0.522 4.843 4.320 0.000 0.000 0.308 22 A C 0.489 178.010 177.584 -0.104 0.000 1.128 22 A CA -0.081 51.910 52.037 -0.075 0.000 0.789 22 A CB 0.595 19.566 19.000 -0.048 0.000 1.325 22 A HN 0.356 nan 8.150 nan 0.000 0.437 23 N N -0.348 118.306 118.700 -0.076 0.000 2.494 23 N HA -0.110 4.630 4.740 0.000 0.000 0.182 23 N C 0.947 176.417 175.510 -0.067 0.000 1.076 23 N CA 1.705 54.710 53.050 -0.076 0.000 0.908 23 N CB -0.715 37.740 38.487 -0.052 0.000 0.967 23 N HN 0.600 nan 8.380 nan 0.000 0.449 24 T N -3.708 110.812 114.554 -0.055 0.000 3.129 24 T HA 0.085 4.435 4.350 0.000 0.000 0.251 24 T C 0.395 175.072 174.700 -0.038 0.000 1.117 24 T CA -0.104 61.974 62.100 -0.037 0.000 1.034 24 T CB -0.222 68.633 68.868 -0.022 0.000 0.968 24 T HN 0.177 nan 8.240 nan 0.000 0.526 25 Q N 1.926 121.678 119.800 -0.080 0.000 2.360 25 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 25 Q C 0.696 176.618 176.000 -0.131 0.000 0.975 25 Q CA -0.288 55.464 55.803 -0.086 0.000 0.912 25 Q CB 1.374 30.027 28.738 -0.142 0.000 1.212 25 Q HN 0.531 nan 8.270 nan 0.000 0.452 26 T N -2.601 111.970 114.554 0.030 0.000 2.969 26 T HA 0.079 4.429 4.350 0.000 0.000 0.250 26 T C 0.806 175.702 174.700 0.326 0.000 1.021 26 T CA 0.301 62.465 62.100 0.108 0.000 1.003 26 T CB 0.440 69.350 68.868 0.070 0.000 1.040 26 T HN 0.580 nan 8.240 nan 0.000 0.492 27 T N -1.874 112.864 114.554 0.308 0.000 2.896 27 T HA 0.596 4.946 4.350 0.000 0.000 0.297 27 T C 0.498 175.330 174.700 0.220 0.000 1.108 27 T CA -0.198 62.037 62.100 0.225 0.000 1.004 27 T CB 1.274 70.197 68.868 0.091 0.000 1.159 27 T HN 1.045 nan 8.240 nan 0.000 0.499 28 G N 1.865 110.671 108.800 0.010 0.000 2.374 28 G HA2 0.030 3.990 3.960 0.000 0.000 0.289 28 G HA3 0.030 3.990 3.960 0.000 0.000 0.289 28 G C -0.448 174.503 174.900 0.085 0.000 1.004 28 G CA 0.595 45.688 45.100 -0.011 0.000 1.292 28 G HN 1.757 nan 8.290 nan 0.000 0.502 29 Y N -3.047 117.251 120.300 -0.003 0.000 2.638 29 Y HA 0.743 5.293 4.550 0.000 0.000 0.335 29 Y C -0.089 175.809 175.900 -0.003 0.000 1.155 29 Y CA -2.151 55.948 58.100 -0.003 0.000 1.046 29 Y CB 1.006 39.465 38.460 -0.001 0.000 1.303 29 Y HN 0.061 nan 8.280 nan 0.000 0.460 30 K N 2.105 122.621 120.400 0.193 0.000 2.228 30 K HA 0.556 4.876 4.320 0.000 0.000 0.284 30 K C -0.316 176.409 176.600 0.208 0.000 1.088 30 K CA -0.086 56.266 56.287 0.109 0.000 0.941 30 K CB 0.458 33.005 32.500 0.079 0.000 1.158 30 K HN 0.745 nan 8.250 nan 0.000 0.438 31 A N 2.834 125.725 122.820 0.119 0.000 2.454 31 A HA 0.380 4.700 4.320 0.000 0.000 0.260 31 A C 0.598 178.254 177.584 0.120 0.000 1.106 31 A CA -0.178 51.979 52.037 0.200 0.000 0.780 31 A CB 0.446 19.474 19.000 0.045 0.000 1.044 31 A HN 0.747 nan 8.150 nan 0.000 0.498 32 G N 0.229 109.106 108.800 0.128 0.000 2.488 32 G HA2 0.659 4.619 3.960 0.000 0.000 0.318 32 G HA3 0.659 4.619 3.960 0.000 0.000 0.318 32 G C -0.220 174.714 174.900 0.056 0.000 1.188 32 G CA 0.023 45.163 45.100 0.067 0.000 0.944 32 G HN 1.447 nan 8.290 nan 0.000 0.495 33 A N -0.141 122.699 122.820 0.033 0.000 2.350 33 A HA 0.774 5.094 4.320 0.000 0.000 0.324 33 A C -0.591 177.003 177.584 0.017 0.000 1.118 33 A CA -0.550 51.502 52.037 0.024 0.000 0.783 33 A CB 1.062 20.070 19.000 0.013 0.000 1.236 33 A HN 0.588 nan 8.150 nan 0.000 0.457 34 L N 2.186 123.418 121.223 0.016 0.000 2.346 34 L HA 0.603 4.943 4.340 0.000 0.000 0.276 34 L C 1.024 177.898 176.870 0.007 0.000 1.006 34 L CA -0.822 54.024 54.840 0.011 0.000 0.817 34 L CB 1.959 44.026 42.059 0.012 0.000 1.272 34 L HN 0.879 nan 8.230 nan 0.000 0.421 35 G N 0.611 109.414 108.800 0.004 0.000 2.634 35 G HA2 0.255 4.215 3.960 0.000 0.000 0.255 35 G HA3 0.255 4.215 3.960 0.000 0.000 0.255 35 G C 0.885 175.785 174.900 0.000 0.000 1.205 35 G CA -0.370 44.730 45.100 0.001 0.000 0.884 35 G HN 0.466 nan 8.290 nan 0.000 0.549 36 V N -0.158 119.754 119.914 -0.003 0.000 2.407 36 V HA -0.090 4.030 4.120 0.000 0.000 0.248 36 V C 2.465 178.558 176.094 -0.003 0.000 1.055 36 V CA 2.372 64.669 62.300 -0.005 0.000 1.049 36 V CB -0.347 31.469 31.823 -0.010 0.000 0.662 36 V HN 0.705 nan 8.190 nan 0.000 0.455 37 E N -0.155 120.044 120.200 -0.002 0.000 2.150 37 E HA -0.133 4.217 4.350 0.000 0.000 0.193 37 E C 2.218 178.819 176.600 0.002 0.000 0.985 37 E CA 1.685 58.084 56.400 -0.001 0.000 0.814 37 E CB -0.551 29.148 29.700 -0.001 0.000 0.752 37 E HN 0.658 nan 8.360 nan 0.000 0.466 38 T N 1.795 116.351 114.554 0.002 0.000 2.821 38 T HA -0.040 4.310 4.350 0.000 0.000 0.267 38 T C 2.119 176.823 174.700 0.006 0.000 1.046 38 T CA 0.640 62.742 62.100 0.004 0.000 1.139 38 T CB -0.092 68.778 68.868 0.004 0.000 0.871 38 T HN 0.095 nan 8.240 nan 0.000 0.454 39 L N 0.117 121.345 121.223 0.007 0.000 2.109 39 L HA 0.056 4.396 4.340 0.000 0.000 0.207 39 L C 2.392 179.271 176.870 0.014 0.000 1.086 39 L CA 1.050 55.897 54.840 0.011 0.000 0.760 39 L CB -0.565 41.501 42.059 0.011 0.000 0.910 39 L HN 0.248 nan 8.230 nan 0.000 0.437 40 I N -0.604 119.972 120.570 0.010 0.000 2.252 40 I HA -0.232 3.938 4.170 0.000 0.000 0.245 40 I C 2.527 178.653 176.117 0.016 0.000 1.102 40 I CA 0.935 62.243 61.300 0.012 0.000 1.385 40 I CB -0.281 37.722 38.000 0.005 0.000 1.064 40 I HN 0.307 nan 8.210 nan 0.000 0.414 41 Q N 0.615 120.422 119.800 0.011 0.000 2.369 41 Q HA -0.017 4.323 4.340 0.000 0.000 0.206 41 Q C 2.312 178.318 176.000 0.011 0.000 0.963 41 Q CA 1.272 57.081 55.803 0.010 0.000 0.894 41 Q CB -0.299 28.442 28.738 0.006 0.000 0.965 41 Q HN 0.550 nan 8.270 nan 0.000 0.475 42 A N 0.322 123.149 122.820 0.012 0.000 2.066 42 A HA 0.026 4.346 4.320 0.000 0.000 0.218 42 A C 1.056 178.649 177.584 0.015 0.000 1.157 42 A CA 0.555 52.598 52.037 0.010 0.000 0.670 42 A CB 0.398 19.404 19.000 0.010 0.000 0.804 42 A HN 0.114 nan 8.150 nan 0.000 0.453 43 V N 1.328 121.258 119.914 0.028 0.000 2.276 43 V HA 0.211 4.331 4.120 0.000 0.000 0.268 43 V C -1.944 174.182 176.094 0.052 0.000 1.032 43 V CA -0.925 61.401 62.300 0.045 0.000 0.810 43 V CB 1.229 33.101 31.823 0.082 0.000 1.060 43 V HN 0.280 nan 8.190 nan 0.000 0.446 44 P HA -0.016 nan 4.420 nan 0.000 0.237 44 P C 0.784 178.117 177.300 0.055 0.000 1.178 44 P CA 0.642 63.763 63.100 0.034 0.000 0.766 44 P CB 0.614 32.325 31.700 0.018 0.000 0.876 45 E N -0.305 119.945 120.200 0.084 0.000 2.482 45 E HA 0.030 4.380 4.350 0.000 0.000 0.196 45 E C 1.856 178.591 176.600 0.226 0.000 1.047 45 E CA 0.310 56.797 56.400 0.145 0.000 0.869 45 E CB -0.821 28.943 29.700 0.106 0.000 0.836 45 E HN 0.285 nan 8.360 nan 0.000 0.520 46 L N 0.389 121.707 121.223 0.157 0.000 2.275 46 L HA -0.103 4.237 4.340 0.000 0.000 0.215 46 L C 1.806 178.694 176.870 0.029 0.000 1.119 46 L CA 0.954 55.838 54.840 0.074 0.000 0.790 46 L CB -0.204 41.882 42.059 0.045 0.000 0.919 46 L HN 0.082 nan 8.230 nan 0.000 0.443 47 K N -0.304 120.121 120.400 0.041 0.000 2.283 47 K HA -0.099 4.221 4.320 0.000 0.000 0.202 47 K C 2.015 178.627 176.600 0.021 0.000 1.048 47 K CA 1.641 57.941 56.287 0.022 0.000 0.948 47 K CB -0.122 32.391 32.500 0.022 0.000 0.742 47 K HN 0.439 nan 8.250 nan 0.000 0.458 48 T N -1.444 113.134 114.554 0.040 0.000 3.067 48 T HA 0.080 4.430 4.350 0.000 0.000 0.261 48 T C 1.800 176.505 174.700 0.009 0.000 1.110 48 T CA 0.311 62.432 62.100 0.036 0.000 1.113 48 T CB -0.025 68.885 68.868 0.070 0.000 0.917 48 T HN 0.029 nan 8.240 nan 0.000 0.499 49 L N 0.487 121.697 121.223 -0.021 0.000 2.130 49 L HA 0.574 4.915 4.340 0.000 0.000 0.200 49 L C 1.356 178.192 176.870 -0.057 0.000 1.075 49 L CA 0.564 55.359 54.840 -0.076 0.000 0.768 49 L CB -0.256 41.695 42.059 -0.181 0.000 0.933 49 L HN 0.466 nan 8.230 nan 0.000 0.451 50 A N -1.227 121.565 122.820 -0.046 0.000 2.586 50 A HA 0.490 4.810 4.320 0.000 0.000 0.290 50 A C -1.422 176.148 177.584 -0.024 0.000 1.086 50 A CA -0.721 51.295 52.037 -0.036 0.000 0.665 50 A CB 0.743 19.715 19.000 -0.046 0.000 1.279 50 A HN 0.048 nan 8.150 nan 0.000 0.423 51 N N 1.471 120.159 118.700 -0.020 0.000 2.402 51 N HA 0.359 5.099 4.740 0.000 0.000 0.252 51 N C -0.650 174.849 175.510 -0.017 0.000 1.118 51 N CA 0.027 53.069 53.050 -0.015 0.000 0.945 51 N CB 0.399 38.879 38.487 -0.012 0.000 1.147 51 N HN 0.462 nan 8.380 nan 0.000 0.495 52 I N 1.548 122.108 120.570 -0.015 0.000 2.353 52 I HA 0.251 4.421 4.170 0.000 0.000 0.293 52 I C 0.537 176.645 176.117 -0.014 0.000 0.992 52 I CA -0.649 60.640 61.300 -0.017 0.000 1.268 52 I CB 0.964 38.955 38.000 -0.015 0.000 1.387 52 I HN 0.228 nan 8.210 nan 0.000 0.478 53 K N 4.304 124.694 120.400 -0.018 0.000 2.545 53 K HA 0.635 4.955 4.320 0.000 0.000 0.252 53 K C -0.471 176.118 176.600 -0.019 0.000 0.948 53 K CA -0.328 55.949 56.287 -0.016 0.000 0.827 53 K CB 1.597 34.088 32.500 -0.015 0.000 1.128 53 K HN 0.765 nan 8.250 nan 0.000 0.429 54 G N 3.004 111.794 108.800 -0.016 0.000 2.367 54 G HA2 0.512 4.472 3.960 0.000 0.000 0.314 54 G HA3 0.512 4.472 3.960 0.000 0.000 0.314 54 G C -1.051 173.839 174.900 -0.017 0.000 1.130 54 G CA -0.413 44.677 45.100 -0.018 0.000 0.864 54 G HN 0.616 nan 8.290 nan 0.000 0.486 55 E N 0.443 120.631 120.200 -0.021 0.000 2.292 55 E HA 0.218 4.568 4.350 0.000 0.000 0.272 55 E C -1.094 175.495 176.600 -0.018 0.000 0.881 55 E CA -0.778 55.611 56.400 -0.018 0.000 0.754 55 E CB 2.532 32.221 29.700 -0.020 0.000 1.201 55 E HN 0.382 nan 8.360 nan 0.000 0.425 56 Q N 2.545 122.337 119.800 -0.014 0.000 2.421 56 Q HA 0.173 4.513 4.340 0.000 0.000 0.242 56 Q C -0.086 175.907 176.000 -0.012 0.000 1.024 56 Q CA 0.014 55.810 55.803 -0.013 0.000 0.891 56 Q CB 0.979 29.712 28.738 -0.009 0.000 1.222 56 Q HN 0.493 nan 8.270 nan 0.000 0.483 57 V N 2.129 122.036 119.914 -0.013 0.000 2.346 57 V HA 0.244 4.364 4.120 0.000 0.000 0.244 57 V C 0.643 176.732 176.094 -0.008 0.000 1.037 57 V CA 1.470 63.764 62.300 -0.010 0.000 1.029 57 V CB -0.366 31.451 31.823 -0.009 0.000 0.663 57 V HN 0.770 nan 8.190 nan 0.000 0.454 58 A N -1.405 121.410 122.820 -0.009 0.000 2.588 58 A HA 0.740 5.060 4.320 0.000 0.000 0.290 58 A C -0.348 177.226 177.584 -0.016 0.000 1.136 58 A CA 0.245 52.275 52.037 -0.012 0.000 0.681 58 A CB 1.657 20.649 19.000 -0.013 0.000 1.282 58 A HN 0.010 nan 8.150 nan 0.000 0.421 59 S N 0.363 116.051 115.700 -0.020 0.000 2.472 59 S HA 0.506 4.976 4.470 0.000 0.000 0.191 59 S C -0.611 173.973 174.600 -0.027 0.000 1.244 59 S CA -0.203 57.985 58.200 -0.020 0.000 1.227 59 S CB -1.097 62.096 63.200 -0.012 0.000 1.381 59 S HN 1.091 nan 8.310 nan 0.000 0.394 60 I N -0.994 119.550 120.570 -0.042 0.000 2.892 60 I HA 0.922 5.092 4.170 0.000 0.000 0.306 60 I C 0.471 176.543 176.117 -0.074 0.000 1.078 60 I CA -1.432 59.838 61.300 -0.050 0.000 1.032 60 I CB 1.412 39.384 38.000 -0.047 0.000 1.229 60 I HN 0.251 nan 8.210 nan 0.000 0.435 61 G N 1.377 110.138 108.800 -0.066 0.000 2.442 61 G HA2 0.267 4.227 3.960 0.000 0.000 0.249 61 G HA3 0.267 4.227 3.960 0.000 0.000 0.249 61 G C 0.924 175.763 174.900 -0.101 0.000 1.263 61 G CA 0.060 45.115 45.100 -0.075 0.000 0.846 61 G HN 0.950 nan 8.290 nan 0.000 0.555 62 S N 0.760 116.377 115.700 -0.139 0.000 2.442 62 S HA -0.161 4.309 4.470 0.000 0.000 0.236 62 S C 1.839 176.422 174.600 -0.028 0.000 1.007 62 S CA 1.485 59.595 58.200 -0.150 0.000 0.965 62 S CB -0.128 62.980 63.200 -0.154 0.000 0.773 62 S HN 0.777 nan 8.310 nan 0.000 0.504 63 E N 2.004 122.190 120.200 -0.024 0.000 2.265 63 E HA -0.136 4.214 4.350 0.000 0.000 0.196 63 E C 0.692 177.282 176.600 -0.018 0.000 0.996 63 E CA 0.905 57.297 56.400 -0.013 0.000 0.832 63 E CB -0.595 29.091 29.700 -0.023 0.000 0.756 63 E HN 0.560 nan 8.360 nan 0.000 0.491 64 N N 0.373 119.056 118.700 -0.029 0.000 2.214 64 N HA 0.088 4.828 4.740 0.000 0.000 0.214 64 N C -0.073 175.422 175.510 -0.024 0.000 1.132 64 N CA -0.213 52.821 53.050 -0.027 0.000 0.856 64 N CB 0.191 38.659 38.487 -0.032 0.000 1.020 64 N HN 0.174 nan 8.380 nan 0.000 0.509 65 M N 1.872 121.462 119.600 -0.017 0.000 2.219 65 M HA 0.061 4.541 4.480 0.000 0.000 0.353 65 M C 0.282 176.577 176.300 -0.008 0.000 1.304 65 M CA -0.000 55.300 55.300 -0.000 0.000 1.115 65 M CB 0.302 32.940 32.600 0.063 0.000 1.664 65 M HN 0.112 nan 8.290 nan 0.000 0.459 66 T N 0.983 115.520 114.554 -0.028 0.000 2.942 66 T HA 0.531 4.881 4.350 0.000 0.000 0.289 66 T C 0.955 175.600 174.700 -0.092 0.000 1.044 66 T CA -0.309 61.765 62.100 -0.044 0.000 1.023 66 T CB 1.097 69.946 68.868 -0.033 0.000 1.123 66 T HN 0.730 nan 8.240 nan 0.000 0.512 67 S N 0.226 115.872 115.700 -0.089 0.000 2.399 67 S HA -0.144 4.326 4.470 0.000 0.000 0.231 67 S C 1.174 175.689 174.600 -0.142 0.000 1.022 67 S CA 1.128 59.241 58.200 -0.144 0.000 0.983 67 S CB -0.721 62.454 63.200 -0.041 0.000 0.803 67 S HN 0.724 nan 8.310 nan 0.000 0.480 68 D N 1.657 122.012 120.400 -0.074 0.000 2.117 68 D HA -0.012 4.628 4.640 0.000 0.000 0.198 68 D C 2.084 178.346 176.300 -0.064 0.000 0.982 68 D CA 0.996 54.968 54.000 -0.048 0.000 0.828 68 D CB -0.493 40.293 40.800 -0.023 0.000 0.967 68 D HN 0.373 nan 8.370 nan 0.000 0.464 69 V N 0.998 120.867 119.914 -0.075 0.000 2.548 69 V HA -0.139 3.981 4.120 0.000 0.000 0.249 69 V C 2.554 178.586 176.094 -0.104 0.000 1.055 69 V CA 0.835 63.097 62.300 -0.063 0.000 1.065 69 V CB -0.347 31.453 31.823 -0.039 0.000 0.681 69 V HN 0.200 nan 8.190 nan 0.000 0.462 70 L N -0.807 120.280 121.223 -0.228 0.000 2.093 70 L HA -0.147 4.193 4.340 0.000 0.000 0.208 70 L C 2.406 179.069 176.870 -0.345 0.000 1.085 70 L CA 1.370 55.947 54.840 -0.439 0.000 0.755 70 L CB -0.462 40.995 42.059 -1.004 0.000 0.904 70 L HN 0.311 nan 8.230 nan 0.000 0.435 71 L N -0.662 120.438 121.223 -0.205 0.000 2.017 71 L HA -0.215 4.125 4.340 0.000 0.000 0.208 71 L C 2.634 179.527 176.870 0.039 0.000 1.073 71 L CA 1.672 56.530 54.840 0.030 0.000 0.745 71 L CB -0.737 41.351 42.059 0.048 0.000 0.894 71 L HN 0.270 nan 8.230 nan 0.000 0.432 72 T N -0.003 114.550 114.554 -0.001 0.000 2.746 72 T HA -0.192 4.158 4.350 0.000 0.000 0.267 72 T C 1.778 176.488 174.700 0.017 0.000 1.039 72 T CA 1.225 63.330 62.100 0.009 0.000 1.142 72 T CB -0.248 68.618 68.868 -0.003 0.000 0.866 72 T HN 0.110 nan 8.240 nan 0.000 0.444 73 L N 1.143 122.371 121.223 0.009 0.000 2.046 73 L HA 0.027 4.367 4.340 0.000 0.000 0.208 73 L C 2.618 179.526 176.870 0.063 0.000 1.077 73 L CA 1.760 56.617 54.840 0.027 0.000 0.747 73 L CB -1.008 41.071 42.059 0.034 0.000 0.896 73 L HN 0.191 nan 8.230 nan 0.000 0.432 74 S N -0.903 114.863 115.700 0.110 0.000 2.368 74 S HA -0.208 4.262 4.470 0.000 0.000 0.225 74 S C 2.056 176.715 174.600 0.099 0.000 1.030 74 S CA 1.498 59.795 58.200 0.162 0.000 0.999 74 S CB -0.196 63.191 63.200 0.312 0.000 0.844 74 S HN 0.537 nan 8.310 nan 0.000 0.459 75 K N 0.367 120.814 120.400 0.080 0.000 2.097 75 K HA -0.020 4.300 4.320 0.000 0.000 0.205 75 K C 2.508 179.128 176.600 0.034 0.000 1.050 75 K CA 1.066 57.383 56.287 0.051 0.000 0.938 75 K CB -0.159 32.367 32.500 0.044 0.000 0.718 75 K HN 0.286 nan 8.250 nan 0.000 0.442 76 R N 0.825 121.342 120.500 0.029 0.000 2.073 76 R HA -0.077 4.263 4.340 0.000 0.000 0.229 76 R C 2.077 178.384 176.300 0.011 0.000 1.120 76 R CA 0.896 57.005 56.100 0.015 0.000 0.967 76 R CB -0.058 30.246 30.300 0.007 0.000 0.862 76 R HN -0.044 nan 8.270 nan 0.000 0.436 77 V N 1.901 121.826 119.914 0.018 0.000 2.343 77 V HA -0.258 3.862 4.120 0.000 0.000 0.247 77 V C 1.887 177.991 176.094 0.017 0.000 1.051 77 V CA 1.839 64.147 62.300 0.012 0.000 1.036 77 V CB -0.600 31.238 31.823 0.024 0.000 0.654 77 V HN 0.422 nan 8.190 nan 0.000 0.451 78 N N 0.025 118.741 118.700 0.027 0.000 2.166 78 N HA -0.170 4.570 4.740 0.000 0.000 0.186 78 N C 1.864 177.382 175.510 0.013 0.000 1.019 78 N CA 1.413 54.476 53.050 0.022 0.000 0.856 78 N CB -0.174 38.329 38.487 0.026 0.000 0.993 78 N HN 0.607 nan 8.380 nan 0.000 0.426 79 E N 0.416 120.624 120.200 0.012 0.000 2.107 79 E HA -0.032 4.318 4.350 0.000 0.000 0.191 79 E C 2.072 178.673 176.600 0.002 0.000 0.982 79 E CA 0.392 56.797 56.400 0.007 0.000 0.809 79 E CB 0.026 29.730 29.700 0.007 0.000 0.756 79 E HN 0.296 nan 8.360 nan 0.000 0.459 80 L N 0.584 121.807 121.223 0.000 0.000 2.027 80 L HA -0.169 4.171 4.340 0.000 0.000 0.206 80 L C 2.376 179.243 176.870 -0.004 0.000 1.074 80 L CA 0.922 55.759 54.840 -0.005 0.000 0.745 80 L CB -0.273 41.779 42.059 -0.011 0.000 0.898 80 L HN 0.158 nan 8.230 nan 0.000 0.433 81 L N -0.562 120.661 121.223 -0.001 0.000 2.376 81 L HA -0.078 4.262 4.340 0.000 0.000 0.219 81 L C 2.636 179.506 176.870 0.001 0.000 1.133 81 L CA 0.539 55.379 54.840 0.000 0.000 0.816 81 L CB -0.613 41.449 42.059 0.005 0.000 0.933 81 L HN 0.218 nan 8.230 nan 0.000 0.449 82 A N -0.103 122.718 122.820 0.002 0.000 2.066 82 A HA -0.023 4.297 4.320 0.000 0.000 0.218 82 A C 1.273 178.857 177.584 -0.001 0.000 1.157 82 A CA 0.301 52.339 52.037 0.001 0.000 0.670 82 A CB -0.186 18.815 19.000 0.002 0.000 0.804 82 A HN 0.259 nan 8.150 nan 0.000 0.453 83 R N 0.425 120.924 120.500 -0.002 0.000 2.594 83 R HA 0.202 4.542 4.340 0.000 0.000 0.272 83 R C 1.236 177.534 176.300 -0.004 0.000 1.074 83 R CA 0.527 56.625 56.100 -0.003 0.000 1.105 83 R CB 0.505 30.803 30.300 -0.004 0.000 1.008 83 R HN 0.468 nan 8.270 nan 0.000 0.472 84 S N -0.114 115.583 115.700 -0.004 0.000 2.496 84 S HA -0.094 4.377 4.470 0.000 0.000 0.224 84 S C 0.837 175.434 174.600 -0.005 0.000 0.996 84 S CA 0.680 58.878 58.200 -0.004 0.000 0.927 84 S CB 0.002 63.200 63.200 -0.004 0.000 0.774 84 S HN 0.737 nan 8.310 nan 0.000 0.524 85 D N 1.083 121.479 120.400 -0.006 0.000 2.358 85 D HA 0.192 4.832 4.640 0.000 0.000 0.224 85 D C -0.171 176.123 176.300 -0.009 0.000 1.123 85 D CA -0.315 53.681 54.000 -0.007 0.000 0.833 85 D CB 0.044 40.841 40.800 -0.006 0.000 0.946 85 D HN 0.283 nan 8.370 nan 0.000 0.505 86 V N 0.976 120.885 119.914 -0.009 0.000 2.531 86 V HA 0.193 4.313 4.120 0.000 0.000 0.301 86 V C 0.045 176.133 176.094 -0.010 0.000 1.034 86 V CA -0.672 61.622 62.300 -0.011 0.000 0.865 86 V CB 2.211 34.027 31.823 -0.011 0.000 0.995 86 V HN -0.077 nan 8.190 nan 0.000 0.424 87 D N 2.995 123.387 120.400 -0.013 0.000 2.392 87 D HA 0.318 4.958 4.640 0.000 0.000 0.206 87 D C 0.757 177.050 176.300 -0.012 0.000 1.046 87 D CA 1.016 55.009 54.000 -0.011 0.000 0.865 87 D CB 1.716 42.509 40.800 -0.012 0.000 0.969 87 D HN 0.747 nan 8.370 nan 0.000 0.509 88 G N -0.340 108.450 108.800 -0.017 0.000 2.489 88 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 88 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 88 G C -1.873 173.008 174.900 -0.031 0.000 1.487 88 G CA -0.478 44.611 45.100 -0.019 0.000 0.795 88 G HN -0.078 nan 8.290 nan 0.000 0.513 89 V N 0.102 119.992 119.914 -0.040 0.000 2.588 89 V HA 0.643 4.763 4.120 0.000 0.000 0.304 89 V C -0.325 175.711 176.094 -0.096 0.000 1.042 89 V CA -0.730 61.531 62.300 -0.066 0.000 0.877 89 V CB 1.794 33.575 31.823 -0.070 0.000 0.996 89 V HN 0.690 nan 8.190 nan 0.000 0.425 90 V N 6.143 125.992 119.914 -0.108 0.000 2.398 90 V HA 0.526 4.646 4.120 0.000 0.000 0.286 90 V C -0.261 175.716 176.094 -0.195 0.000 1.026 90 V CA -0.376 61.845 62.300 -0.132 0.000 0.868 90 V CB 1.725 33.496 31.823 -0.086 0.000 0.982 90 V HN 0.677 nan 8.190 nan 0.000 0.443 91 I N 4.513 124.887 120.570 -0.328 0.000 2.382 91 I HA 0.295 4.465 4.170 0.000 0.000 0.285 91 I C 0.541 176.521 176.117 -0.228 0.000 1.007 91 I CA -0.377 60.676 61.300 -0.411 0.000 1.142 91 I CB 1.940 39.378 38.000 -0.938 0.000 1.289 91 I HN 0.681 nan 8.210 nan 0.000 0.453 92 T N 2.567 117.071 114.554 -0.084 0.000 2.814 92 T HA 0.297 4.647 4.350 0.000 0.000 0.297 92 T C -0.351 174.415 174.700 0.111 0.000 0.956 92 T CA -0.171 61.939 62.100 0.016 0.000 1.123 92 T CB 0.927 69.799 68.868 0.007 0.000 0.902 92 T HN 0.564 nan 8.240 nan 0.000 0.528 93 H N 1.047 120.150 119.070 0.056 0.000 2.990 93 H HA 0.528 5.084 4.556 0.000 0.000 0.343 93 H C 0.250 175.639 175.328 0.101 0.000 1.270 93 H CA -0.505 55.611 56.048 0.113 0.000 1.118 93 H CB 1.917 31.843 29.762 0.273 0.000 1.861 93 H HN 0.944 nan 8.280 nan 0.000 0.544 94 G N -0.459 108.247 108.800 -0.155 0.000 2.562 94 G HA2 0.221 4.181 3.960 0.000 0.000 0.275 94 G HA3 0.221 4.181 3.960 0.000 0.000 0.275 94 G C 1.001 176.052 174.900 0.252 0.000 1.196 94 G CA 0.265 45.377 45.100 0.020 0.000 0.908 94 G HN 0.646 nan 8.290 nan 0.000 0.524 95 T N -2.577 112.123 114.554 0.243 0.000 3.044 95 T HA -0.001 4.349 4.350 0.000 0.000 0.255 95 T C 1.385 176.283 174.700 0.330 0.000 1.073 95 T CA 1.176 63.521 62.100 0.407 0.000 1.125 95 T CB 0.008 69.139 68.868 0.439 0.000 0.908 95 T HN 0.292 nan 8.240 nan 0.000 0.480 96 D N 2.853 123.361 120.400 0.180 0.000 2.149 96 D HA -0.064 4.576 4.640 0.000 0.000 0.198 96 D C 1.731 178.106 176.300 0.125 0.000 0.990 96 D CA 1.961 56.026 54.000 0.108 0.000 0.839 96 D CB -0.390 40.440 40.800 0.050 0.000 0.948 96 D HN 0.711 nan 8.370 nan 0.000 0.460 97 T N -1.810 112.854 114.554 0.183 0.000 3.355 97 T HA 0.228 4.578 4.350 0.000 0.000 0.276 97 T C 0.953 175.781 174.700 0.213 0.000 1.003 97 T CA -0.434 61.773 62.100 0.180 0.000 0.943 97 T CB -0.217 68.741 68.868 0.150 0.000 1.158 97 T HN -0.128 nan 8.240 nan 0.000 0.513 98 L N 1.170 122.542 121.223 0.249 0.000 2.610 98 L HA 0.301 4.641 4.340 0.000 0.000 0.232 98 L C 1.044 177.950 176.870 0.060 0.000 1.149 98 L CA 0.945 55.848 54.840 0.104 0.000 0.872 98 L CB -0.359 41.807 42.059 0.178 0.000 0.992 98 L HN 0.170 nan 8.230 nan 0.000 0.447 99 D N -0.744 119.725 120.400 0.115 0.000 2.183 99 D HA -0.099 4.541 4.640 0.000 0.000 0.205 99 D C 1.845 178.152 176.300 0.012 0.000 0.962 99 D CA 0.914 54.957 54.000 0.072 0.000 0.849 99 D CB 0.337 41.179 40.800 0.070 0.000 0.978 99 D HN 0.346 nan 8.370 nan 0.000 0.488 100 E N 0.290 120.497 120.200 0.012 0.000 2.024 100 E HA 0.026 4.376 4.350 0.000 0.000 0.190 100 E C 2.190 178.769 176.600 -0.034 0.000 0.974 100 E CA 0.711 57.132 56.400 0.033 0.000 0.810 100 E CB -0.220 29.509 29.700 0.049 0.000 0.775 100 E HN -0.075 nan 8.360 nan 0.000 0.453 101 S N 1.381 116.974 115.700 -0.178 0.000 2.378 101 S HA -0.172 4.298 4.470 0.000 0.000 0.229 101 S C -0.872 173.395 174.600 -0.556 0.000 1.052 101 S CA 2.070 60.060 58.200 -0.349 0.000 1.084 101 S CB -1.390 61.478 63.200 -0.554 0.000 0.950 101 S HN 0.178 nan 8.310 nan 0.000 0.440 102 P HA -0.067 nan 4.420 nan 0.000 0.218 102 P C 1.160 178.323 177.300 -0.229 0.000 1.149 102 P CA 0.839 63.389 63.100 -0.916 0.000 0.817 102 P CB -0.061 31.152 31.700 -0.811 0.000 0.785 103 Y N -0.946 119.213 120.300 -0.234 0.000 2.373 103 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 103 Y C 2.097 177.944 175.900 -0.088 0.000 1.129 103 Y CA 0.822 58.839 58.100 -0.138 0.000 1.226 103 Y CB -0.939 37.446 38.460 -0.125 0.000 1.000 103 Y HN -0.167 nan 8.280 nan 0.000 0.549 104 F N -0.207 119.606 119.950 -0.229 0.000 2.102 104 F HA -0.210 4.317 4.527 0.000 0.000 0.298 104 F C 1.706 177.378 175.800 -0.213 0.000 1.105 104 F CA 1.641 59.489 58.000 -0.253 0.000 1.239 104 F CB -0.447 38.470 39.000 -0.138 0.000 0.991 104 F HN 0.013 nan 8.300 nan 0.000 0.474 105 L N 0.359 121.670 121.223 0.146 0.000 2.376 105 L HA -0.111 4.229 4.340 0.000 0.000 0.219 105 L C 1.866 178.736 176.870 -0.000 0.000 1.133 105 L CA 1.092 56.009 54.840 0.128 0.000 0.816 105 L CB -1.256 40.971 42.059 0.281 0.000 0.933 105 L HN 0.167 nan 8.230 nan 0.000 0.449 106 N N -0.517 118.131 118.700 -0.086 0.000 2.381 106 N HA -0.106 4.634 4.740 0.000 0.000 0.182 106 N C 1.457 176.901 175.510 -0.110 0.000 1.025 106 N CA 1.130 54.132 53.050 -0.080 0.000 0.888 106 N CB 0.097 38.535 38.487 -0.082 0.000 0.965 106 N HN 0.332 nan 8.380 nan 0.000 0.438 107 L N -1.544 119.511 121.223 -0.279 0.000 2.609 107 L HA 0.218 4.558 4.340 0.000 0.000 0.230 107 L C 1.563 178.333 176.870 -0.167 0.000 1.087 107 L CA 0.811 55.507 54.840 -0.240 0.000 0.874 107 L CB 0.100 41.802 42.059 -0.596 0.000 1.114 107 L HN 0.218 nan 8.230 nan 0.000 0.488 108 T N -4.222 110.208 114.554 -0.207 0.000 2.969 108 T HA 0.183 4.533 4.350 0.000 0.000 0.250 108 T C 0.683 175.366 174.700 -0.029 0.000 1.021 108 T CA -0.071 61.943 62.100 -0.143 0.000 1.003 108 T CB 0.028 68.751 68.868 -0.242 0.000 1.040 108 T HN -0.097 nan 8.240 nan 0.000 0.492 109 V N 3.444 123.361 119.914 0.005 0.000 2.470 109 V HA 0.288 4.408 4.120 0.000 0.000 0.276 109 V C 0.193 176.304 176.094 0.028 0.000 1.040 109 V CA -0.456 61.864 62.300 0.034 0.000 1.008 109 V CB 0.701 32.559 31.823 0.058 0.000 0.990 109 V HN 0.300 nan 8.190 nan 0.000 0.477 110 K N 3.596 124.008 120.400 0.020 0.000 2.765 110 K HA 0.416 4.736 4.320 0.000 0.000 0.246 110 K C -0.110 176.499 176.600 0.014 0.000 1.254 110 K CA 0.122 56.417 56.287 0.012 0.000 1.219 110 K CB 0.758 33.259 32.500 0.002 0.000 1.747 110 K HN 0.592 nan 8.250 nan 0.000 0.372 111 S N 0.045 115.760 115.700 0.024 0.000 2.537 111 S HA 0.263 4.733 4.470 0.000 0.000 0.270 111 S C -0.373 174.247 174.600 0.034 0.000 1.142 111 S CA -0.580 57.633 58.200 0.022 0.000 0.870 111 S CB 1.272 64.483 63.200 0.018 0.000 1.112 111 S HN 0.234 nan 8.310 nan 0.000 0.466 112 D N 1.725 122.140 120.400 0.025 0.000 2.348 112 D HA 0.112 4.752 4.640 0.000 0.000 0.211 112 D C -0.005 176.309 176.300 0.023 0.000 0.998 112 D CA 0.572 54.591 54.000 0.032 0.000 0.873 112 D CB 0.238 41.049 40.800 0.018 0.000 0.925 112 D HN 0.461 nan 8.370 nan 0.000 0.524 113 K N 1.877 122.287 120.400 0.017 0.000 2.401 113 K HA 0.138 4.458 4.320 0.000 0.000 0.278 113 K C -2.470 174.139 176.600 0.015 0.000 1.018 113 K CA -1.329 54.964 56.287 0.011 0.000 0.981 113 K CB 0.279 32.782 32.500 0.005 0.000 0.933 113 K HN -0.110 nan 8.250 nan 0.000 0.477 114 P HA -0.025 nan 4.420 nan 0.000 0.263 114 P C -0.924 176.384 177.300 0.014 0.000 1.195 114 P CA -0.068 63.042 63.100 0.018 0.000 0.762 114 P CB 0.500 32.213 31.700 0.021 0.000 0.799 115 V N 5.669 125.602 119.914 0.031 0.000 2.313 115 V HA 0.187 4.307 4.120 0.000 0.000 0.278 115 V C 0.113 176.243 176.094 0.060 0.000 1.017 115 V CA -0.506 61.811 62.300 0.028 0.000 0.823 115 V CB 1.592 33.461 31.823 0.076 0.000 1.010 115 V HN 0.213 nan 8.190 nan 0.000 0.443 116 V N 5.796 125.708 119.914 -0.004 0.000 2.334 116 V HA 0.448 4.568 4.120 0.000 0.000 0.281 116 V C -0.253 175.827 176.094 -0.024 0.000 1.016 116 V CA -0.523 61.796 62.300 0.032 0.000 0.832 116 V CB 1.053 32.881 31.823 0.009 0.000 0.999 116 V HN 0.598 nan 8.190 nan 0.000 0.439 117 F N 3.804 123.727 119.950 -0.045 0.000 2.412 117 F HA 0.561 5.088 4.527 0.000 0.000 0.348 117 F C 0.325 176.082 175.800 -0.072 0.000 1.102 117 F CA 0.162 58.123 58.000 -0.064 0.000 1.196 117 F CB 1.567 40.499 39.000 -0.113 0.000 1.144 117 F HN 0.306 nan 8.300 nan 0.000 0.541 118 V N 2.769 122.735 119.914 0.086 0.000 2.925 118 V HA 0.939 5.059 4.120 0.000 0.000 0.311 118 V C -1.142 174.990 176.094 0.064 0.000 1.104 118 V CA -0.359 61.963 62.300 0.037 0.000 0.954 118 V CB 1.736 33.565 31.823 0.009 0.000 1.022 118 V HN 1.006 nan 8.190 nan 0.000 0.427 119 A N 4.101 126.941 122.820 0.034 0.000 2.568 119 A HA 1.086 5.406 4.320 0.000 0.000 0.291 119 A C -0.906 176.725 177.584 0.078 0.000 1.159 119 A CA -0.238 51.843 52.037 0.073 0.000 0.679 119 A CB 1.685 20.740 19.000 0.093 0.000 1.285 119 A HN 2.304 nan 8.150 nan 0.000 0.428 120 A N -0.534 122.351 122.820 0.107 0.000 2.520 120 A HA 0.611 4.931 4.320 0.000 0.000 0.298 120 A C 0.005 177.668 177.584 0.131 0.000 1.051 120 A CA -0.447 51.655 52.037 0.108 0.000 0.690 120 A CB 0.994 20.041 19.000 0.079 0.000 1.281 120 A HN 0.696 nan 8.150 nan 0.000 0.402 121 M N 0.450 120.129 119.600 0.131 0.000 2.476 121 M HA 0.131 4.611 4.480 0.000 0.000 0.262 121 M C 0.680 177.041 176.300 0.103 0.000 1.111 121 M CA 1.154 56.528 55.300 0.124 0.000 1.127 121 M CB -0.629 32.041 32.600 0.118 0.000 1.376 121 M HN 0.692 nan 8.290 nan 0.000 0.465 122 R N 0.756 121.308 120.500 0.087 0.000 2.589 122 R HA 0.415 4.755 4.340 0.000 0.000 0.293 122 R C -2.359 173.980 176.300 0.064 0.000 0.963 122 R CA -1.756 54.386 56.100 0.071 0.000 0.905 122 R CB 1.040 31.365 30.300 0.042 0.000 1.144 122 R HN -0.046 nan 8.270 nan 0.000 0.459 123 P HA -0.011 nan 4.420 nan 0.000 0.272 123 P C -0.025 177.273 177.300 -0.005 0.000 1.230 123 P CA 0.062 63.180 63.100 0.030 0.000 0.788 123 P CB 0.808 32.479 31.700 -0.048 0.000 0.949 124 A N 2.289 125.110 122.820 0.002 0.000 2.076 124 A HA -0.167 4.153 4.320 0.000 0.000 0.220 124 A C 1.857 179.426 177.584 -0.025 0.000 1.160 124 A CA 2.357 54.391 52.037 -0.004 0.000 0.653 124 A CB -1.790 17.212 19.000 0.003 0.000 0.801 124 A HN 0.686 nan 8.150 nan 0.000 0.455 125 T N -2.523 112.000 114.554 -0.051 0.000 3.067 125 T HA 0.474 4.824 4.350 0.000 0.000 0.261 125 T C 0.955 175.611 174.700 -0.074 0.000 1.110 125 T CA 0.456 62.516 62.100 -0.067 0.000 1.113 125 T CB -0.486 68.325 68.868 -0.096 0.000 0.917 125 T HN 0.637 nan 8.240 nan 0.000 0.499 126 A N 1.536 124.311 122.820 -0.076 0.000 2.425 126 A HA 0.532 4.853 4.320 0.000 0.000 0.242 126 A C 0.406 177.968 177.584 -0.038 0.000 1.077 126 A CA -0.628 51.370 52.037 -0.065 0.000 0.781 126 A CB -0.305 18.662 19.000 -0.055 0.000 1.020 126 A HN 0.568 nan 8.150 nan 0.000 0.494 127 I N 1.266 121.817 120.570 -0.032 0.000 2.598 127 I HA 0.017 4.187 4.170 0.000 0.000 0.284 127 I C 0.686 176.795 176.117 -0.013 0.000 1.140 127 I CA 0.678 61.965 61.300 -0.022 0.000 1.420 127 I CB 0.088 38.077 38.000 -0.019 0.000 1.387 127 I HN 0.779 nan 8.210 nan 0.000 0.553 128 S N 3.748 119.441 115.700 -0.012 0.000 3.682 128 S HA -0.179 4.291 4.470 0.000 0.000 0.354 128 S C 0.431 175.031 174.600 0.000 0.000 1.034 128 S CA 0.335 58.531 58.200 -0.006 0.000 1.084 128 S CB -1.223 61.974 63.200 -0.004 0.000 0.903 128 S HN 0.922 nan 8.310 nan 0.000 0.470 129 A N 1.519 124.338 122.820 -0.002 0.000 2.548 129 A HA 0.316 4.637 4.320 0.000 0.000 0.247 129 A C 1.345 178.939 177.584 0.016 0.000 1.067 129 A CA 0.381 52.422 52.037 0.007 0.000 0.757 129 A CB 0.237 19.238 19.000 0.001 0.000 0.996 129 A HN 0.592 nan 8.150 nan 0.000 0.504 130 D N 3.136 123.554 120.400 0.029 0.000 2.317 130 D HA -0.057 4.583 4.640 0.000 0.000 0.211 130 D C 1.516 177.840 176.300 0.040 0.000 0.966 130 D CA 1.067 55.088 54.000 0.036 0.000 0.876 130 D CB -0.738 40.093 40.800 0.050 0.000 0.927 130 D HN 0.554 nan 8.370 nan 0.000 0.519 131 G N 2.200 111.024 108.800 0.041 0.000 2.553 131 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 131 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 131 G C -0.522 174.404 174.900 0.042 0.000 1.195 131 G CA 1.066 46.191 45.100 0.042 0.000 0.779 131 G HN 0.341 nan 8.290 nan 0.000 0.577 132 P HA -0.143 nan 4.420 nan 0.000 0.215 132 P C 1.985 179.321 177.300 0.061 0.000 1.157 132 P CA 1.535 64.657 63.100 0.038 0.000 0.874 132 P CB -0.106 31.601 31.700 0.013 0.000 0.790 133 M N -0.966 118.660 119.600 0.044 0.000 2.200 133 M HA -0.044 4.436 4.480 0.000 0.000 0.265 133 M C 1.421 177.785 176.300 0.107 0.000 1.066 133 M CA 1.678 57.017 55.300 0.064 0.000 1.127 133 M CB -1.191 31.421 32.600 0.020 0.000 1.379 133 M HN -0.231 nan 8.290 nan 0.000 0.420 134 N N 0.271 119.014 118.700 0.071 0.000 2.120 134 N HA -0.143 4.597 4.740 0.000 0.000 0.188 134 N C 1.623 177.168 175.510 0.058 0.000 1.024 134 N CA 1.391 54.475 53.050 0.057 0.000 0.852 134 N CB -0.690 37.823 38.487 0.044 0.000 1.003 134 N HN 0.344 nan 8.380 nan 0.000 0.424 135 L N -0.043 121.220 121.223 0.067 0.000 2.056 135 L HA -0.103 4.237 4.340 0.000 0.000 0.207 135 L C 2.113 179.022 176.870 0.064 0.000 1.078 135 L CA 1.436 56.307 54.840 0.052 0.000 0.749 135 L CB -0.890 41.199 42.059 0.050 0.000 0.901 135 L HN 0.182 nan 8.230 nan 0.000 0.433 136 Y N -0.047 120.247 120.300 -0.009 0.000 2.145 136 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 136 Y C 2.261 178.153 175.900 -0.013 0.000 1.145 136 Y CA 1.975 60.069 58.100 -0.010 0.000 1.148 136 Y CB -0.695 37.760 38.460 -0.009 0.000 0.981 136 Y HN 0.202 nan 8.280 nan 0.000 0.507 137 G N -0.339 108.521 108.800 0.101 0.000 2.418 137 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 137 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 137 G C 1.783 176.646 174.900 -0.062 0.000 1.158 137 G CA 0.875 45.981 45.100 0.011 0.000 0.771 137 G HN 0.601 nan 8.290 nan 0.000 0.545 138 A N 0.122 122.919 122.820 -0.038 0.000 1.902 138 A HA 0.093 4.413 4.320 0.000 0.000 0.217 138 A C 2.588 180.129 177.584 -0.071 0.000 1.181 138 A CA 1.781 53.794 52.037 -0.040 0.000 0.623 138 A CB -0.599 18.387 19.000 -0.024 0.000 0.818 138 A HN 0.247 nan 8.150 nan 0.000 0.443 139 V N 0.246 120.096 119.914 -0.107 0.000 2.427 139 V HA -0.237 3.883 4.120 0.000 0.000 0.248 139 V C 2.520 178.516 176.094 -0.163 0.000 1.051 139 V CA 2.269 64.492 62.300 -0.128 0.000 1.048 139 V CB -0.607 31.133 31.823 -0.138 0.000 0.666 139 V HN 0.679 nan 8.190 nan 0.000 0.456 140 K N -0.007 120.244 120.400 -0.249 0.000 2.057 140 K HA -0.160 4.160 4.320 0.000 0.000 0.207 140 K C 2.052 178.581 176.600 -0.119 0.000 1.049 140 K CA 1.618 57.761 56.287 -0.239 0.000 0.931 140 K CB -0.130 32.174 32.500 -0.326 0.000 0.714 140 K HN 0.340 nan 8.250 nan 0.000 0.440 141 V N 1.158 121.023 119.914 -0.082 0.000 2.307 141 V HA -0.207 3.913 4.120 0.000 0.000 0.245 141 V C 2.419 178.520 176.094 0.013 0.000 1.045 141 V CA 1.944 64.238 62.300 -0.011 0.000 1.024 141 V CB -0.611 31.221 31.823 0.015 0.000 0.651 141 V HN 0.483 nan 8.190 nan 0.000 0.449 142 A N -0.147 122.663 122.820 -0.016 0.000 1.972 142 A HA -0.037 4.283 4.320 0.000 0.000 0.219 142 A C 2.275 179.847 177.584 -0.019 0.000 1.169 142 A CA 1.878 53.906 52.037 -0.014 0.000 0.635 142 A CB -0.541 18.439 19.000 -0.033 0.000 0.810 142 A HN 0.575 nan 8.150 nan 0.000 0.446 143 A N -0.837 121.960 122.820 -0.038 0.000 2.123 143 A HA 0.117 4.437 4.320 0.000 0.000 0.214 143 A C 0.828 178.399 177.584 -0.022 0.000 1.152 143 A CA 0.592 52.607 52.037 -0.037 0.000 0.728 143 A CB -0.208 18.756 19.000 -0.060 0.000 0.814 143 A HN 0.397 nan 8.150 nan 0.000 0.464 144 D N 0.137 120.533 120.400 -0.007 0.000 2.348 144 D HA 0.191 4.831 4.640 0.000 0.000 0.253 144 D C 0.819 177.135 176.300 0.028 0.000 1.161 144 D CA 0.066 54.075 54.000 0.015 0.000 0.876 144 D CB 0.886 41.711 40.800 0.042 0.000 1.160 144 D HN 0.178 nan 8.370 nan 0.000 0.459 145 K N 2.549 122.959 120.400 0.017 0.000 2.288 145 K HA -0.123 4.197 4.320 0.000 0.000 0.201 145 K C 1.203 177.810 176.600 0.011 0.000 1.048 145 K CA 0.380 56.673 56.287 0.010 0.000 0.956 145 K CB 0.134 32.636 32.500 0.003 0.000 0.746 145 K HN 0.276 nan 8.250 nan 0.000 0.461 146 N N 0.557 119.278 118.700 0.035 0.000 2.512 146 N HA -0.041 4.699 4.740 0.000 0.000 0.183 146 N C 0.896 176.382 175.510 -0.041 0.000 1.073 146 N CA 0.729 53.795 53.050 0.027 0.000 0.911 146 N CB 0.137 38.685 38.487 0.101 0.000 0.964 146 N HN -0.077 nan 8.380 nan 0.000 0.447 147 S N -0.260 115.460 115.700 0.034 0.000 2.562 147 S HA 0.138 4.608 4.470 0.000 0.000 0.221 147 S C 0.524 175.081 174.600 -0.072 0.000 0.975 147 S CA -0.024 58.171 58.200 -0.008 0.000 0.918 147 S CB 0.156 63.446 63.200 0.149 0.000 0.772 147 S HN 0.295 nan 8.310 nan 0.000 0.531 148 R N 0.755 121.224 120.500 -0.052 0.000 2.590 148 R HA 0.362 4.702 4.340 0.000 0.000 0.274 148 R C 1.234 177.509 176.300 -0.040 0.000 1.061 148 R CA 0.616 56.697 56.100 -0.032 0.000 1.081 148 R CB 0.074 30.365 30.300 -0.016 0.000 0.984 148 R HN 0.257 nan 8.270 nan 0.000 0.448 149 G N 1.988 110.792 108.800 0.006 0.000 2.221 149 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 149 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 149 G C 0.489 175.437 174.900 0.079 0.000 1.041 149 G CA 0.351 45.491 45.100 0.066 0.000 0.807 149 G HN 0.676 nan 8.290 nan 0.000 0.502 150 R N -0.323 120.150 120.500 -0.045 0.000 2.472 150 R HA 0.465 4.805 4.340 0.000 0.000 0.279 150 R C 1.432 177.495 176.300 -0.395 0.000 0.953 150 R CA 0.385 56.378 56.100 -0.178 0.000 1.088 150 R CB 0.633 30.803 30.300 -0.216 0.000 1.197 150 R HN 1.479 nan 8.270 nan 0.000 0.536 151 G N 0.827 109.375 108.800 -0.420 0.000 2.760 151 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 151 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 151 G C -0.398 174.425 174.900 -0.127 0.000 1.359 151 G CA -0.798 44.041 45.100 -0.435 0.000 0.861 151 G HN -0.002 nan 8.290 nan 0.000 0.541 152 V N 0.963 120.847 119.914 -0.050 0.000 2.585 152 V HA 0.398 4.518 4.120 0.000 0.000 0.296 152 V C 1.132 177.252 176.094 0.044 0.000 1.035 152 V CA 0.344 62.670 62.300 0.044 0.000 1.084 152 V CB 0.570 32.447 31.823 0.090 0.000 0.953 152 V HN 0.632 nan 8.190 nan 0.000 0.483 153 L N 5.514 126.793 121.223 0.094 0.000 2.334 153 L HA 0.710 5.050 4.340 0.000 0.000 0.272 153 L C -0.578 176.364 176.870 0.119 0.000 1.020 153 L CA -0.833 54.067 54.840 0.099 0.000 0.812 153 L CB 1.896 44.021 42.059 0.110 0.000 1.264 153 L HN 0.294 nan 8.230 nan 0.000 0.439 154 V N 2.667 122.629 119.914 0.081 0.000 2.443 154 V HA 0.364 4.484 4.120 0.000 0.000 0.293 154 V C -0.377 175.719 176.094 0.004 0.000 1.021 154 V CA -0.562 61.755 62.300 0.029 0.000 0.848 154 V CB 2.092 33.876 31.823 -0.064 0.000 0.998 154 V HN 0.427 nan 8.190 nan 0.000 0.424 155 V N 7.124 127.031 119.914 -0.012 0.000 2.350 155 V HA 0.644 4.764 4.120 0.000 0.000 0.285 155 V C -0.529 175.540 176.094 -0.041 0.000 1.014 155 V CA -0.275 62.013 62.300 -0.020 0.000 0.831 155 V CB 1.356 33.177 31.823 -0.004 0.000 1.000 155 V HN 0.668 nan 8.190 nan 0.000 0.433 156 L N 3.492 124.693 121.223 -0.037 0.000 2.466 156 L HA 0.566 4.906 4.340 0.000 0.000 0.258 156 L C 0.257 177.134 176.870 0.012 0.000 0.973 156 L CA -0.561 54.281 54.840 0.002 0.000 0.826 156 L CB 1.838 43.913 42.059 0.026 0.000 1.372 156 L HN 0.555 nan 8.230 nan 0.000 0.409 157 N N 1.928 120.644 118.700 0.027 0.000 2.727 157 N HA -0.226 4.514 4.740 0.000 0.000 0.249 157 N C -0.312 175.170 175.510 -0.046 0.000 1.048 157 N CA 1.206 54.262 53.050 0.010 0.000 0.714 157 N CB -0.828 37.684 38.487 0.041 0.000 0.959 157 N HN 0.799 nan 8.380 nan 0.000 0.544 158 D N -2.849 117.526 120.400 -0.042 0.000 3.076 158 D HA -0.225 4.415 4.640 0.000 0.000 0.218 158 D C -0.486 175.728 176.300 -0.143 0.000 1.156 158 D CA 1.059 55.022 54.000 -0.062 0.000 0.921 158 D CB -0.552 40.220 40.800 -0.046 0.000 1.113 158 D HN 0.511 nan 8.370 nan 0.000 0.418 159 R N 0.094 120.474 120.500 -0.201 0.000 2.711 159 R HA 0.683 5.023 4.340 0.000 0.000 0.284 159 R C 0.414 176.618 176.300 -0.160 0.000 0.968 159 R CA -0.734 55.145 56.100 -0.368 0.000 0.924 159 R CB 1.116 30.924 30.300 -0.821 0.000 1.162 159 R HN 0.065 nan 8.270 nan 0.000 0.465 160 I N 1.390 121.913 120.570 -0.077 0.000 2.405 160 I HA 0.348 4.518 4.170 0.000 0.000 0.280 160 I C 0.664 176.915 176.117 0.222 0.000 1.027 160 I CA -0.564 60.777 61.300 0.068 0.000 1.161 160 I CB 1.821 39.858 38.000 0.063 0.000 1.300 160 I HN 0.540 nan 8.210 nan 0.000 0.463 161 G N 3.109 112.057 108.800 0.246 0.000 2.410 161 G HA2 0.411 4.371 3.960 0.000 0.000 0.330 161 G HA3 0.411 4.371 3.960 0.000 0.000 0.330 161 G C -0.582 174.435 174.900 0.195 0.000 1.142 161 G CA -0.387 44.904 45.100 0.318 0.000 0.902 161 G HN 0.452 nan 8.290 nan 0.000 0.491 162 S N -0.013 115.803 115.700 0.192 0.000 2.545 162 S HA 0.408 4.878 4.470 0.000 0.000 0.275 162 S C 1.639 176.251 174.600 0.020 0.000 1.299 162 S CA 0.142 58.391 58.200 0.082 0.000 1.048 162 S CB 1.024 64.263 63.200 0.065 0.000 0.938 162 S HN 1.047 nan 8.310 nan 0.000 0.496 163 A N 4.564 127.371 122.820 -0.023 0.000 2.070 163 A HA -0.063 4.257 4.320 0.000 0.000 0.220 163 A C 2.039 179.606 177.584 -0.028 0.000 1.159 163 A CA 1.618 53.645 52.037 -0.016 0.000 0.656 163 A CB -0.475 18.524 19.000 -0.001 0.000 0.800 163 A HN 0.831 nan 8.150 nan 0.000 0.453 164 R N -1.453 118.940 120.500 -0.179 0.000 2.153 164 R HA 0.066 4.406 4.340 0.000 0.000 0.218 164 R C 0.887 176.865 176.300 -0.537 0.000 1.072 164 R CA 1.622 57.447 56.100 -0.457 0.000 0.990 164 R CB -0.434 29.462 30.300 -0.675 0.000 0.889 164 R HN 0.458 nan 8.270 nan 0.000 0.452 165 F N -1.244 118.683 119.950 -0.039 0.000 2.592 165 F HA 0.362 4.889 4.527 0.000 0.000 0.280 165 F C 0.665 176.453 175.800 -0.020 0.000 1.083 165 F CA -1.036 56.939 58.000 -0.043 0.000 1.365 165 F CB -0.473 38.510 39.000 -0.029 0.000 1.100 165 F HN -0.174 nan 8.300 nan 0.000 0.633 166 I N 1.418 122.108 120.570 0.200 0.000 2.710 166 I HA 0.225 4.395 4.170 0.000 0.000 0.286 166 I C 0.423 176.669 176.117 0.215 0.000 1.181 166 I CA 0.205 61.630 61.300 0.210 0.000 1.430 166 I CB 0.245 38.392 38.000 0.245 0.000 1.367 166 I HN 0.226 nan 8.210 nan 0.000 0.577 167 S N 5.784 121.631 115.700 0.245 0.000 2.570 167 S HA 0.438 4.908 4.470 0.000 0.000 0.270 167 S C -0.736 173.841 174.600 -0.038 0.000 1.149 167 S CA -1.187 57.120 58.200 0.178 0.000 0.837 167 S CB 1.042 64.276 63.200 0.058 0.000 1.124 167 S HN 0.598 nan 8.310 nan 0.000 0.465 168 K N 1.470 121.685 120.400 -0.308 0.000 2.315 168 K HA 0.225 4.545 4.320 0.000 0.000 0.291 168 K C 1.180 177.589 176.600 -0.318 0.000 1.074 168 K CA 0.440 56.285 56.287 -0.737 0.000 0.936 168 K CB 0.009 32.141 32.500 -0.614 0.000 1.049 168 K HN 0.812 nan 8.250 nan 0.000 0.471 169 T N 0.498 114.897 114.554 -0.260 0.000 3.057 169 T HA 0.032 4.382 4.350 0.000 0.000 0.254 169 T C 0.580 175.216 174.700 -0.108 0.000 1.094 169 T CA -0.076 61.948 62.100 -0.128 0.000 1.088 169 T CB 0.065 68.888 68.868 -0.075 0.000 0.934 169 T HN 0.411 nan 8.240 nan 0.000 0.497 170 N N -0.203 118.414 118.700 -0.139 0.000 2.240 170 N HA 0.571 5.311 4.740 0.000 0.000 0.302 170 N C 0.865 176.313 175.510 -0.103 0.000 1.106 170 N CA 0.070 53.064 53.050 -0.093 0.000 0.778 170 N CB 2.206 40.654 38.487 -0.063 0.000 1.431 170 N HN 0.084 nan 8.380 nan 0.000 0.479 171 A N 1.583 124.363 122.820 -0.067 0.000 1.968 171 A HA 0.017 4.337 4.320 0.000 0.000 0.217 171 A C 1.153 178.715 177.584 -0.037 0.000 1.169 171 A CA 1.494 53.498 52.037 -0.056 0.000 0.638 171 A CB -0.003 18.972 19.000 -0.042 0.000 0.812 171 A HN 0.599 nan 8.150 nan 0.000 0.446 172 S N -1.346 114.339 115.700 -0.025 0.000 2.893 172 S HA 0.132 4.602 4.470 0.000 0.000 0.258 172 S C 0.398 175.005 174.600 0.011 0.000 1.034 172 S CA 0.206 58.406 58.200 -0.000 0.000 1.167 172 S CB 0.359 63.562 63.200 0.006 0.000 1.137 172 S HN 0.752 nan 8.310 nan 0.000 0.650 173 T N -0.163 114.391 114.554 0.001 0.000 2.934 173 T HA 0.593 4.943 4.350 0.000 0.000 0.283 173 T C 1.229 175.952 174.700 0.038 0.000 1.005 173 T CA -0.758 61.352 62.100 0.017 0.000 1.041 173 T CB 0.776 69.649 68.868 0.010 0.000 1.042 173 T HN 0.021 nan 8.240 nan 0.000 0.505 174 L N 0.692 121.946 121.223 0.052 0.000 2.141 174 L HA 0.017 4.357 4.340 0.000 0.000 0.209 174 L C 2.063 178.994 176.870 0.103 0.000 1.094 174 L CA 1.234 56.121 54.840 0.078 0.000 0.763 174 L CB -0.423 41.672 42.059 0.061 0.000 0.908 174 L HN 0.815 nan 8.230 nan 0.000 0.437 175 D N -1.906 118.542 120.400 0.080 0.000 2.336 175 D HA -0.102 4.538 4.640 0.000 0.000 0.228 175 D C 1.702 178.064 176.300 0.105 0.000 1.120 175 D CA 0.399 54.460 54.000 0.101 0.000 0.839 175 D CB -0.058 40.789 40.800 0.078 0.000 0.932 175 D HN 0.027 nan 8.370 nan 0.000 0.509 176 T N -0.213 114.370 114.554 0.049 0.000 2.737 176 T HA -0.171 4.179 4.350 0.000 0.000 0.269 176 T C 0.330 174.937 174.700 -0.156 0.000 1.040 176 T CA 0.687 62.730 62.100 -0.095 0.000 1.142 176 T CB -0.573 68.157 68.868 -0.230 0.000 0.861 176 T HN 0.110 nan 8.240 nan 0.000 0.456 177 F N 2.820 122.837 119.950 0.111 0.000 2.468 177 F HA 0.397 4.924 4.527 0.000 0.000 0.356 177 F C 0.743 176.680 175.800 0.229 0.000 1.167 177 F CA -0.108 57.978 58.000 0.145 0.000 1.135 177 F CB 0.301 39.388 39.000 0.146 0.000 1.197 177 F HN 0.007 nan 8.300 nan 0.000 0.569 178 K N 1.892 122.424 120.400 0.220 0.000 2.466 178 K HA 0.909 5.229 4.320 0.000 0.000 0.260 178 K C -1.139 175.443 176.600 -0.030 0.000 1.011 178 K CA -1.419 54.917 56.287 0.082 0.000 0.871 178 K CB 2.344 34.866 32.500 0.036 0.000 1.404 178 K HN 0.338 nan 8.250 nan 0.000 0.450 179 A N 1.875 124.578 122.820 -0.196 0.000 3.007 179 A HA 0.297 4.617 4.320 0.000 0.000 0.314 179 A C -2.211 175.251 177.584 -0.204 0.000 1.153 179 A CA -1.105 50.842 52.037 -0.149 0.000 0.780 179 A CB 0.354 19.285 19.000 -0.114 0.000 1.258 179 A HN 0.436 nan 8.150 nan 0.000 0.460 180 P HA -0.215 nan 4.420 nan 0.000 0.216 180 P C 0.816 178.036 177.300 -0.134 0.000 1.154 180 P CA 1.508 64.536 63.100 -0.119 0.000 0.865 180 P CB 0.414 32.069 31.700 -0.075 0.000 0.789 181 E N -0.631 119.478 120.200 -0.152 0.000 2.385 181 E HA -0.042 4.308 4.350 0.000 0.000 0.194 181 E C 1.231 177.679 176.600 -0.253 0.000 1.013 181 E CA 0.719 57.017 56.400 -0.170 0.000 0.866 181 E CB 0.130 29.741 29.700 -0.149 0.000 0.832 181 E HN 0.415 nan 8.360 nan 0.000 0.500 182 E N -0.601 119.398 120.200 -0.334 0.000 2.541 182 E HA 0.251 4.602 4.350 0.000 0.000 0.219 182 E C 0.821 177.257 176.600 -0.273 0.000 0.922 182 E CA 0.452 56.583 56.400 -0.448 0.000 1.095 182 E CB 0.984 30.066 29.700 -1.030 0.000 1.112 182 E HN 0.184 nan 8.360 nan 0.000 0.516 183 G N 0.517 109.151 108.800 -0.278 0.000 2.569 183 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 183 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 183 G C -0.689 173.990 174.900 -0.369 0.000 1.263 183 G CA -0.053 44.851 45.100 -0.328 0.000 0.928 183 G HN 0.167 nan 8.290 nan 0.000 0.572 184 Y N -0.687 119.656 120.300 0.073 0.000 2.487 184 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 184 Y C 1.613 177.591 175.900 0.130 0.000 1.076 184 Y CA -0.953 57.211 58.100 0.106 0.000 1.115 184 Y CB 1.584 40.096 38.460 0.087 0.000 1.235 184 Y HN 0.373 nan 8.280 nan 0.000 0.468 185 L N 1.312 122.736 121.223 0.336 0.000 2.156 185 L HA 0.131 4.471 4.340 0.000 0.000 0.208 185 L C 0.984 178.077 176.870 0.372 0.000 1.095 185 L CA 1.091 56.120 54.840 0.316 0.000 0.770 185 L CB -0.278 41.965 42.059 0.307 0.000 0.914 185 L HN 0.846 nan 8.230 nan 0.000 0.439 186 G N -1.115 107.844 108.800 0.265 0.000 2.608 186 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 186 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 186 G C -1.717 173.169 174.900 -0.023 0.000 1.425 186 G CA -0.041 45.093 45.100 0.057 0.000 0.787 186 G HN -0.151 nan 8.290 nan 0.000 0.484 187 V N -2.335 117.542 119.914 -0.062 0.000 3.040 187 V HA 0.830 4.950 4.120 0.000 0.000 0.312 187 V C -0.643 175.441 176.094 -0.016 0.000 1.115 187 V CA -1.219 61.042 62.300 -0.064 0.000 0.998 187 V CB 1.937 33.730 31.823 -0.050 0.000 1.042 187 V HN 0.753 nan 8.190 nan 0.000 0.433 188 I N 4.235 124.794 120.570 -0.018 0.000 2.405 188 I HA 0.515 4.685 4.170 0.000 0.000 0.280 188 I C -1.059 175.101 176.117 0.072 0.000 1.027 188 I CA -0.255 61.062 61.300 0.029 0.000 1.161 188 I CB 1.266 39.266 38.000 -0.000 0.000 1.300 188 I HN 0.386 nan 8.210 nan 0.000 0.463 189 I N 4.561 125.231 120.570 0.167 0.000 2.466 189 I HA 0.365 4.535 4.170 0.000 0.000 0.289 189 I C 0.974 177.197 176.117 0.175 0.000 1.026 189 I CA -0.585 60.791 61.300 0.127 0.000 1.078 189 I CB 1.330 39.348 38.000 0.031 0.000 1.249 189 I HN 0.804 nan 8.210 nan 0.000 0.429 190 G N 5.039 113.897 108.800 0.098 0.000 2.323 190 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 190 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 190 G C 0.505 175.458 174.900 0.089 0.000 1.040 190 G CA 0.774 45.924 45.100 0.084 0.000 0.942 190 G HN 0.913 nan 8.290 nan 0.000 0.506 191 D N -1.727 118.732 120.400 0.097 0.000 2.772 191 D HA -0.161 4.479 4.640 0.000 0.000 0.233 191 D C 0.405 176.741 176.300 0.059 0.000 1.143 191 D CA 2.118 56.188 54.000 0.118 0.000 0.700 191 D CB -0.817 40.054 40.800 0.119 0.000 1.076 191 D HN 0.909 nan 8.370 nan 0.000 0.430 192 K N -0.122 120.300 120.400 0.036 0.000 2.498 192 K HA 0.531 4.851 4.320 0.000 0.000 0.254 192 K C -0.222 176.271 176.600 -0.179 0.000 0.933 192 K CA -0.864 55.358 56.287 -0.108 0.000 0.806 192 K CB 1.674 34.066 32.500 -0.181 0.000 1.301 192 K HN 0.005 nan 8.250 nan 0.000 0.432 193 I N 2.846 123.237 120.570 -0.298 0.000 2.365 193 I HA 0.231 4.401 4.170 0.000 0.000 0.291 193 I C -0.903 174.936 176.117 -0.464 0.000 1.004 193 I CA -0.566 60.549 61.300 -0.308 0.000 1.311 193 I CB 0.478 38.304 38.000 -0.290 0.000 1.401 193 I HN 0.458 nan 8.210 nan 0.000 0.491 194 Y N 5.838 126.005 120.300 -0.221 0.000 2.555 194 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 194 Y C -0.542 175.263 175.900 -0.158 0.000 0.984 194 Y CA -0.643 57.382 58.100 -0.126 0.000 1.298 194 Y CB 0.569 38.994 38.460 -0.060 0.000 1.094 194 Y HN 0.376 nan 8.280 nan 0.000 0.500 195 Y N 3.338 123.713 120.300 0.126 0.000 2.377 195 Y HA 0.070 4.620 4.550 0.000 0.000 0.330 195 Y C 1.395 177.363 175.900 0.114 0.000 1.108 195 Y CA 0.233 58.395 58.100 0.104 0.000 1.308 195 Y CB 1.048 39.546 38.460 0.063 0.000 1.216 195 Y HN 0.623 nan 8.280 nan 0.000 0.518 196 Q N 0.495 120.469 119.800 0.290 0.000 2.471 196 Q HA 0.187 4.527 4.340 0.000 0.000 0.259 196 Q C -0.084 176.013 176.000 0.162 0.000 0.850 196 Q CA 0.277 56.195 55.803 0.192 0.000 0.981 196 Q CB 0.842 29.672 28.738 0.154 0.000 1.180 196 Q HN 0.611 nan 8.270 nan 0.000 0.571 197 T N -0.847 113.816 114.554 0.182 0.000 2.906 197 T HA 0.719 5.069 4.350 0.000 0.000 0.295 197 T C -0.861 173.919 174.700 0.134 0.000 1.075 197 T CA -0.936 61.247 62.100 0.138 0.000 1.005 197 T CB 2.849 71.789 68.868 0.121 0.000 1.136 197 T HN 0.113 nan 8.240 nan 0.000 0.498 198 R N 0.461 121.023 120.500 0.103 0.000 2.670 198 R HA 0.544 4.885 4.340 0.000 0.000 0.289 198 R C -0.995 175.378 176.300 0.122 0.000 0.965 198 R CA -1.106 55.042 56.100 0.081 0.000 0.899 198 R CB 1.895 32.225 30.300 0.050 0.000 1.173 198 R HN 0.598 nan 8.270 nan 0.000 0.456 199 L N 2.384 123.670 121.223 0.105 0.000 2.477 199 L HA 0.035 4.375 4.340 0.000 0.000 0.272 199 L C 0.029 176.999 176.870 0.166 0.000 1.157 199 L CA 0.682 55.608 54.840 0.143 0.000 0.889 199 L CB 0.236 42.281 42.059 -0.023 0.000 1.158 199 L HN 0.522 nan 8.230 nan 0.000 0.473 200 D N 4.360 124.877 120.400 0.195 0.000 3.072 200 D HA 0.219 4.859 4.640 0.000 0.000 0.250 200 D C -0.598 175.779 176.300 0.129 0.000 1.304 200 D CA 0.060 54.147 54.000 0.144 0.000 0.861 200 D CB -0.006 40.870 40.800 0.126 0.000 1.062 200 D HN 0.343 nan 8.370 nan 0.000 0.481 201 K N -0.644 119.828 120.400 0.120 0.000 2.466 201 K HA 0.392 4.712 4.320 0.000 0.000 0.260 201 K C -0.758 175.838 176.600 -0.005 0.000 1.011 201 K CA -1.031 55.288 56.287 0.052 0.000 0.871 201 K CB 1.747 34.280 32.500 0.055 0.000 1.404 201 K HN -0.213 nan 8.250 nan 0.000 0.450 202 V N 2.781 122.568 119.914 -0.211 0.000 2.521 202 V HA 0.157 4.277 4.120 0.000 0.000 0.286 202 V C -0.104 175.893 176.094 -0.163 0.000 1.034 202 V CA 0.036 62.108 62.300 -0.381 0.000 1.045 202 V CB -0.382 30.928 31.823 -0.856 0.000 0.974 202 V HN 0.900 nan 8.190 nan 0.000 0.480 203 H N 0.889 119.914 119.070 -0.074 0.000 3.008 203 H HA 0.658 5.215 4.556 0.000 0.000 0.354 203 H C 0.557 175.892 175.328 0.011 0.000 1.252 203 H CA -0.140 55.910 56.048 0.004 0.000 1.117 203 H CB 1.066 30.820 29.762 -0.014 0.000 1.857 203 H HN 0.705 nan 8.280 nan 0.000 0.547 204 T N -1.606 113.064 114.554 0.193 0.000 13.493 204 T HA -0.426 3.924 4.350 0.000 0.000 0.418 204 T C 1.860 176.577 174.700 0.029 0.000 1.442 204 T CA 3.978 66.152 62.100 0.122 0.000 2.346 204 T CB -2.576 66.413 68.868 0.202 0.000 2.786 204 T HN 1.402 nan 8.240 nan 0.000 0.537 205 T N 0.553 115.103 114.554 -0.007 0.000 2.759 205 T HA -0.066 4.284 4.350 0.000 0.000 0.269 205 T C 1.985 176.649 174.700 -0.060 0.000 1.042 205 T CA 1.627 63.706 62.100 -0.034 0.000 1.140 205 T CB -0.492 68.354 68.868 -0.037 0.000 0.864 205 T HN 0.784 nan 8.240 nan 0.000 0.455 206 R N 1.123 121.555 120.500 -0.112 0.000 2.297 206 R HA 0.301 4.641 4.340 0.000 0.000 0.197 206 R C 1.176 177.448 176.300 -0.047 0.000 0.943 206 R CA -0.028 56.008 56.100 -0.108 0.000 1.038 206 R CB 0.050 30.242 30.300 -0.178 0.000 0.957 206 R HN 0.340 nan 8.270 nan 0.000 0.484 207 S N 0.699 116.412 115.700 0.022 0.000 2.564 207 S HA 0.070 4.540 4.470 0.000 0.000 0.278 207 S C 1.369 175.967 174.600 -0.004 0.000 1.333 207 S CA -0.598 57.706 58.200 0.173 0.000 1.048 207 S CB 1.334 64.686 63.200 0.252 0.000 0.900 207 S HN 0.152 nan 8.310 nan 0.000 0.505 208 V N 2.702 122.512 119.914 -0.173 0.000 3.608 208 V HA 0.411 4.531 4.120 0.000 0.000 0.269 208 V C 0.143 175.963 176.094 -0.456 0.000 1.245 208 V CA 0.127 62.228 62.300 -0.331 0.000 1.138 208 V CB -1.043 30.568 31.823 -0.354 0.000 0.841 208 V HN 0.682 nan 8.190 nan 0.000 0.451 209 F N 2.735 122.535 119.950 -0.250 0.000 2.494 209 F HA 0.518 5.045 4.527 0.000 0.000 0.351 209 F C 0.354 176.022 175.800 -0.220 0.000 1.205 209 F CA -0.572 57.238 58.000 -0.315 0.000 1.125 209 F CB -0.185 38.520 39.000 -0.491 0.000 1.268 209 F HN 0.085 nan 8.300 nan 0.000 0.593 210 D N 2.846 123.229 120.400 -0.028 0.000 2.381 210 D HA 0.323 4.963 4.640 0.000 0.000 0.235 210 D C 0.144 176.435 176.300 -0.014 0.000 1.068 210 D CA -0.435 53.549 54.000 -0.026 0.000 0.832 210 D CB 1.581 42.363 40.800 -0.030 0.000 1.101 210 D HN 0.268 nan 8.370 nan 0.000 0.515 211 V N 1.444 121.352 119.914 -0.010 0.000 3.043 211 V HA 0.221 4.341 4.120 0.000 0.000 0.357 211 V C 1.302 177.417 176.094 0.035 0.000 1.372 211 V CA -0.198 62.111 62.300 0.015 0.000 1.214 211 V CB -0.086 31.754 31.823 0.029 0.000 1.224 211 V HN 0.424 nan 8.190 nan 0.000 0.507 212 T N 1.498 116.066 114.554 0.023 0.000 2.788 212 T HA -0.079 4.271 4.350 0.000 0.000 0.268 212 T C 1.297 176.012 174.700 0.024 0.000 1.044 212 T CA 2.086 64.201 62.100 0.025 0.000 1.139 212 T CB -0.297 68.580 68.868 0.015 0.000 0.867 212 T HN 0.568 nan 8.240 nan 0.000 0.454 213 N N 1.187 119.899 118.700 0.019 0.000 2.279 213 N HA 0.212 4.952 4.740 0.000 0.000 0.226 213 N C -0.909 174.615 175.510 0.023 0.000 1.126 213 N CA -0.008 53.053 53.050 0.018 0.000 0.846 213 N CB 0.613 39.107 38.487 0.013 0.000 1.050 213 N HN 0.200 nan 8.380 nan 0.000 0.502 214 V N 1.045 120.977 119.914 0.031 0.000 2.370 214 V HA 0.184 4.304 4.120 0.000 0.000 0.283 214 V C 0.513 176.632 176.094 0.041 0.000 1.023 214 V CA -0.523 61.799 62.300 0.037 0.000 0.857 214 V CB 1.950 33.800 31.823 0.045 0.000 0.985 214 V HN 0.018 nan 8.190 nan 0.000 0.443 215 D N 2.703 123.123 120.400 0.034 0.000 2.201 215 D HA 0.085 4.725 4.640 0.000 0.000 0.209 215 D C 0.744 177.063 176.300 0.033 0.000 0.961 215 D CA 0.986 55.005 54.000 0.030 0.000 0.861 215 D CB 0.547 41.361 40.800 0.024 0.000 0.997 215 D HN 0.463 nan 8.370 nan 0.000 0.486 216 K N 0.280 120.702 120.400 0.036 0.000 2.501 216 K HA 0.405 4.725 4.320 0.000 0.000 0.252 216 K C -1.233 175.394 176.600 0.045 0.000 0.934 216 K CA -0.521 55.788 56.287 0.037 0.000 0.797 216 K CB 1.714 34.231 32.500 0.030 0.000 1.270 216 K HN -0.149 nan 8.250 nan 0.000 0.431 217 L N 4.295 125.551 121.223 0.054 0.000 2.379 217 L HA 0.455 4.796 4.340 0.000 0.000 0.269 217 L C -1.974 174.927 176.870 0.052 0.000 1.084 217 L CA -2.163 52.715 54.840 0.063 0.000 0.802 217 L CB 0.927 43.044 42.059 0.097 0.000 1.175 217 L HN 0.549 nan 8.230 nan 0.000 0.448 218 P HA 0.089 nan 4.420 nan 0.000 0.268 218 P C -0.888 176.443 177.300 0.051 0.000 1.205 218 P CA -0.299 62.830 63.100 0.049 0.000 0.771 218 P CB 0.635 32.364 31.700 0.049 0.000 0.858 219 A N 2.895 125.746 122.820 0.051 0.000 2.409 219 A HA 0.446 4.766 4.320 0.000 0.000 0.267 219 A C -0.323 177.294 177.584 0.055 0.000 1.127 219 A CA -0.089 51.978 52.037 0.049 0.000 0.795 219 A CB -0.064 18.966 19.000 0.049 0.000 1.061 219 A HN 0.377 nan 8.150 nan 0.000 0.502 220 V N 4.039 123.985 119.914 0.054 0.000 2.577 220 V HA 0.331 4.451 4.120 0.000 0.000 0.303 220 V C -0.946 175.179 176.094 0.052 0.000 1.042 220 V CA -0.857 61.480 62.300 0.062 0.000 0.872 220 V CB 1.866 33.733 31.823 0.074 0.000 0.998 220 V HN 0.924 nan 8.190 nan 0.000 0.423 221 D N 3.411 123.840 120.400 0.050 0.000 2.268 221 D HA 0.652 5.292 4.640 0.000 0.000 0.249 221 D C -0.439 175.888 176.300 0.046 0.000 1.008 221 D CA -0.204 53.816 54.000 0.034 0.000 0.939 221 D CB 2.347 43.155 40.800 0.014 0.000 1.170 221 D HN 0.357 nan 8.370 nan 0.000 0.468 222 I N 1.563 122.157 120.570 0.040 0.000 2.410 222 I HA 0.347 4.517 4.170 0.000 0.000 0.286 222 I C -0.368 175.781 176.117 0.054 0.000 1.009 222 I CA -0.570 60.766 61.300 0.060 0.000 1.111 222 I CB 1.323 39.364 38.000 0.069 0.000 1.262 222 I HN 0.054 nan 8.210 nan 0.000 0.443 223 I N 6.112 126.720 120.570 0.062 0.000 2.378 223 I HA 0.272 4.442 4.170 0.000 0.000 0.291 223 I C -0.551 175.683 176.117 0.194 0.000 0.992 223 I CA -0.796 60.531 61.300 0.045 0.000 1.154 223 I CB 1.422 39.268 38.000 -0.257 0.000 1.315 223 I HN 0.431 nan 8.210 nan 0.000 0.448 224 Y N 4.426 124.788 120.300 0.104 0.000 2.326 224 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 224 Y C 0.762 176.819 175.900 0.262 0.000 1.240 224 Y CA -0.052 58.135 58.100 0.145 0.000 1.365 224 Y CB 1.345 39.906 38.460 0.169 0.000 1.289 224 Y HN 0.548 nan 8.280 nan 0.000 0.548 225 G N 4.634 113.287 108.800 -0.245 0.000 2.368 225 G HA2 0.513 4.473 3.960 0.000 0.000 0.320 225 G HA3 0.513 4.473 3.960 0.000 0.000 0.320 225 G C -2.040 172.893 174.900 0.055 0.000 1.158 225 G CA -0.381 44.678 45.100 -0.069 0.000 0.912 225 G HN 0.702 nan 8.290 nan 0.000 0.456 226 Y N -1.327 119.003 120.300 0.050 0.000 2.750 226 Y HA 0.543 5.093 4.550 0.000 0.000 0.335 226 Y C -0.285 175.656 175.900 0.069 0.000 1.252 226 Y CA -1.618 56.527 58.100 0.074 0.000 1.064 226 Y CB 0.604 39.168 38.460 0.175 0.000 1.321 226 Y HN 0.461 nan 8.280 nan 0.000 0.451 227 Q N 1.675 121.601 119.800 0.211 0.000 2.311 227 Q HA 0.148 4.488 4.340 0.000 0.000 0.272 227 Q C -0.710 175.341 176.000 0.085 0.000 1.012 227 Q CA 1.032 56.897 55.803 0.103 0.000 0.891 227 Q CB 0.111 28.919 28.738 0.116 0.000 1.201 227 Q HN 0.725 nan 8.270 nan 0.000 0.391 228 D N 1.253 121.647 120.400 -0.011 0.000 2.945 228 D HA -0.140 4.500 4.640 0.000 0.000 0.225 228 D C -0.783 175.431 176.300 -0.143 0.000 1.158 228 D CA 1.031 55.017 54.000 -0.023 0.000 0.805 228 D CB -0.935 39.903 40.800 0.062 0.000 1.098 228 D HN 0.731 nan 8.370 nan 0.000 0.426 229 D N 0.552 120.709 120.400 -0.405 0.000 2.401 229 D HA 0.171 4.811 4.640 0.000 0.000 0.254 229 D C -2.133 173.969 176.300 -0.329 0.000 1.192 229 D CA -1.009 52.570 54.000 -0.703 0.000 0.885 229 D CB 0.579 40.851 40.800 -0.879 0.000 1.147 229 D HN 0.089 nan 8.370 nan 0.000 0.478 230 P HA 0.050 nan 4.420 nan 0.000 0.271 230 P C 0.329 177.456 177.300 -0.289 0.000 1.218 230 P CA -0.198 62.621 63.100 -0.469 0.000 0.780 230 P CB 1.227 32.222 31.700 -1.175 0.000 0.901 231 E N 1.949 122.050 120.200 -0.164 0.000 2.299 231 E HA -0.145 4.205 4.350 0.000 0.000 0.193 231 E C 1.240 177.929 176.600 0.148 0.000 0.998 231 E CA 0.434 56.864 56.400 0.049 0.000 0.851 231 E CB -0.280 29.423 29.700 0.005 0.000 0.795 231 E HN 0.532 nan 8.360 nan 0.000 0.492 232 Y N -1.098 119.283 120.300 0.133 0.000 2.574 232 Y HA -0.016 4.534 4.550 0.000 0.000 0.294 232 Y C 1.820 177.779 175.900 0.097 0.000 1.142 232 Y CA 0.327 58.490 58.100 0.106 0.000 1.314 232 Y CB -0.384 38.120 38.460 0.072 0.000 0.991 232 Y HN 0.004 nan 8.280 nan 0.000 0.555 233 M N -0.415 119.218 119.600 0.055 0.000 2.175 233 M HA -0.129 4.352 4.480 0.000 0.000 0.264 233 M C 1.526 177.794 176.300 -0.054 0.000 1.063 233 M CA 1.430 56.722 55.300 -0.014 0.000 1.119 233 M CB -1.254 31.222 32.600 -0.206 0.000 1.377 233 M HN 0.431 nan 8.290 nan 0.000 0.415 234 Y N 0.889 121.212 120.300 0.039 0.000 2.242 234 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 234 Y C 2.228 178.167 175.900 0.065 0.000 1.137 234 Y CA 0.933 59.055 58.100 0.036 0.000 1.181 234 Y CB -0.635 37.818 38.460 -0.011 0.000 0.989 234 Y HN 0.282 nan 8.280 nan 0.000 0.527 235 D N -0.080 120.463 120.400 0.238 0.000 2.144 235 D HA -0.154 4.487 4.640 0.000 0.000 0.199 235 D C 2.235 178.635 176.300 0.168 0.000 0.984 235 D CA 1.344 55.451 54.000 0.177 0.000 0.834 235 D CB -0.422 40.484 40.800 0.176 0.000 0.955 235 D HN 0.357 nan 8.370 nan 0.000 0.465 236 A N 0.459 123.393 122.820 0.189 0.000 1.930 236 A HA -0.108 4.212 4.320 0.000 0.000 0.217 236 A C 2.438 180.189 177.584 0.278 0.000 1.175 236 A CA 1.505 53.680 52.037 0.230 0.000 0.627 236 A CB -0.351 18.757 19.000 0.180 0.000 0.815 236 A HN 0.137 nan 8.150 nan 0.000 0.443 237 S N -0.181 115.618 115.700 0.164 0.000 2.371 237 S HA -0.042 4.428 4.470 0.000 0.000 0.224 237 S C 1.787 176.482 174.600 0.158 0.000 1.029 237 S CA 1.286 59.570 58.200 0.139 0.000 0.978 237 S CB -0.428 62.821 63.200 0.081 0.000 0.833 237 S HN 0.547 nan 8.310 nan 0.000 0.466 238 I N 1.607 122.261 120.570 0.140 0.000 2.226 238 I HA -0.193 3.977 4.170 0.000 0.000 0.245 238 I C 2.513 178.675 176.117 0.074 0.000 1.100 238 I CA 1.154 62.515 61.300 0.102 0.000 1.374 238 I CB -0.269 37.785 38.000 0.090 0.000 1.057 238 I HN 0.232 nan 8.210 nan 0.000 0.413 239 K N 0.637 121.078 120.400 0.067 0.000 2.097 239 K HA -0.212 4.108 4.320 0.000 0.000 0.206 239 K C 1.589 178.092 176.600 -0.162 0.000 1.049 239 K CA 1.693 57.944 56.287 -0.059 0.000 0.933 239 K CB -0.093 32.339 32.500 -0.113 0.000 0.717 239 K HN 0.420 nan 8.250 nan 0.000 0.442 240 H N -1.163 117.928 119.070 0.035 0.000 2.533 240 H HA 0.209 4.765 4.556 0.000 0.000 0.271 240 H C 0.552 175.899 175.328 0.031 0.000 1.000 240 H CA 0.569 56.635 56.048 0.030 0.000 1.149 240 H CB 0.686 30.465 29.762 0.029 0.000 1.375 240 H HN 0.468 nan 8.280 nan 0.000 0.582 241 G N 1.395 110.257 108.800 0.103 0.000 2.314 241 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 241 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 241 G C 0.368 175.317 174.900 0.082 0.000 1.059 241 G CA 0.281 45.426 45.100 0.075 0.000 0.982 241 G HN 0.502 nan 8.290 nan 0.000 0.505 242 V N -2.766 117.204 119.914 0.093 0.000 2.811 242 V HA 0.568 4.688 4.120 0.000 0.000 0.302 242 V C 1.368 177.504 176.094 0.071 0.000 1.063 242 V CA -0.110 62.238 62.300 0.080 0.000 1.088 242 V CB 1.367 33.237 31.823 0.078 0.000 0.982 242 V HN 0.127 nan 8.190 nan 0.000 0.485 243 K N 2.782 123.222 120.400 0.066 0.000 2.314 243 K HA 0.300 4.620 4.320 0.000 0.000 0.198 243 K C 0.694 177.336 176.600 0.070 0.000 1.045 243 K CA 1.052 57.377 56.287 0.064 0.000 0.988 243 K CB 0.402 32.938 32.500 0.060 0.000 0.783 243 K HN 1.006 nan 8.250 nan 0.000 0.484 244 G N 0.438 109.283 108.800 0.075 0.000 2.690 244 G HA2 0.668 4.628 3.960 0.000 0.000 0.293 244 G HA3 0.668 4.628 3.960 0.000 0.000 0.293 244 G C -1.356 173.595 174.900 0.085 0.000 1.399 244 G CA -0.612 44.538 45.100 0.083 0.000 0.890 244 G HN -0.007 nan 8.290 nan 0.000 0.485 245 I N 0.845 121.471 120.570 0.093 0.000 2.534 245 I HA 0.323 4.493 4.170 0.000 0.000 0.288 245 I C -0.669 175.516 176.117 0.114 0.000 1.077 245 I CA -1.001 60.361 61.300 0.103 0.000 1.051 245 I CB 2.514 40.593 38.000 0.132 0.000 1.234 245 I HN 0.141 nan 8.210 nan 0.000 0.425 246 V N 6.237 126.219 119.914 0.114 0.000 2.370 246 V HA 0.216 4.336 4.120 0.000 0.000 0.279 246 V C -0.839 175.353 176.094 0.164 0.000 1.029 246 V CA -0.627 61.745 62.300 0.119 0.000 0.870 246 V CB 1.400 33.287 31.823 0.105 0.000 0.984 246 V HN 0.491 nan 8.190 nan 0.000 0.451 247 Y N 4.937 125.258 120.300 0.034 0.000 2.404 247 Y HA 0.611 5.161 4.550 0.000 0.000 0.344 247 Y C 0.559 176.458 175.900 -0.002 0.000 0.970 247 Y CA -1.296 56.827 58.100 0.039 0.000 1.180 247 Y CB 0.952 39.456 38.460 0.073 0.000 1.138 247 Y HN 0.684 nan 8.280 nan 0.000 0.510 248 A N 6.071 128.667 122.820 -0.372 0.000 2.981 248 A HA 0.426 4.746 4.320 0.000 0.000 0.280 248 A C 0.904 177.926 177.584 -0.937 0.000 1.743 248 A CA 0.229 51.982 52.037 -0.473 0.000 1.430 248 A CB -1.304 17.564 19.000 -0.219 0.000 1.085 248 A HN 1.002 nan 8.150 nan 0.000 0.597 249 G N 1.151 109.306 108.800 -1.075 0.000 2.594 249 G HA2 0.419 4.379 3.960 0.000 0.000 0.243 249 G HA3 0.419 4.379 3.960 0.000 0.000 0.243 249 G C 0.218 174.837 174.900 -0.468 0.000 1.229 249 G CA -0.670 43.806 45.100 -1.040 0.000 0.843 249 G HN 0.638 nan 8.290 nan 0.000 0.578 250 M N 2.014 121.458 119.600 -0.260 0.000 2.217 250 M HA 0.322 4.803 4.480 0.000 0.000 0.352 250 M C 1.375 177.627 176.300 -0.081 0.000 1.376 250 M CA 1.312 56.532 55.300 -0.134 0.000 1.107 250 M CB 0.437 33.014 32.600 -0.038 0.000 1.723 250 M HN 1.089 nan 8.290 nan 0.000 0.461 251 G N 2.719 111.474 108.800 -0.074 0.000 2.591 251 G HA2 -0.303 3.657 3.960 0.000 0.000 0.298 251 G HA3 -0.303 3.657 3.960 0.000 0.000 0.298 251 G C 0.232 175.103 174.900 -0.047 0.000 1.195 251 G CA 0.043 45.117 45.100 -0.045 0.000 0.989 251 G HN 1.067 nan 8.290 nan 0.000 0.551 252 A N 0.986 123.792 122.820 -0.022 0.000 3.033 252 A HA 0.620 4.940 4.320 0.000 0.000 0.250 252 A C 2.007 179.589 177.584 -0.003 0.000 1.633 252 A CA 1.451 53.481 52.037 -0.012 0.000 1.290 252 A CB -1.386 17.615 19.000 0.001 0.000 1.048 252 A HN 2.824 nan 8.150 nan 0.000 0.648 253 G N 0.012 108.795 108.800 -0.028 0.000 2.198 253 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 253 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 253 G C 0.311 175.297 174.900 0.144 0.000 1.025 253 G CA 0.379 45.486 45.100 0.012 0.000 0.769 253 G HN 0.777 nan 8.290 nan 0.000 0.507 254 S N -0.506 115.252 115.700 0.097 0.000 2.549 254 S HA 0.481 4.952 4.470 0.000 0.000 0.279 254 S C 0.780 175.504 174.600 0.206 0.000 1.321 254 S CA 0.048 58.313 58.200 0.109 0.000 1.054 254 S CB 1.792 65.020 63.200 0.046 0.000 0.899 254 S HN 1.495 nan 8.310 nan 0.000 0.497 255 V N 1.478 121.447 119.914 0.092 0.000 2.617 255 V HA 0.768 4.888 4.120 0.000 0.000 0.298 255 V C 0.420 176.487 176.094 -0.045 0.000 1.048 255 V CA -0.970 61.312 62.300 -0.030 0.000 0.964 255 V CB 1.250 32.939 31.823 -0.223 0.000 1.004 255 V HN 0.879 nan 8.190 nan 0.000 0.466 256 S N 3.138 118.798 115.700 -0.067 0.000 2.686 256 S HA 0.401 4.871 4.470 0.000 0.000 0.270 256 S C 0.767 175.301 174.600 -0.110 0.000 1.194 256 S CA -0.380 57.778 58.200 -0.070 0.000 0.990 256 S CB 0.812 63.970 63.200 -0.070 0.000 1.029 256 S HN 0.768 nan 8.310 nan 0.000 0.560 257 K N 0.181 120.527 120.400 -0.090 0.000 2.211 257 K HA 0.002 4.322 4.320 0.000 0.000 0.203 257 K C 2.346 178.871 176.600 -0.125 0.000 1.050 257 K CA 1.012 57.242 56.287 -0.096 0.000 0.945 257 K CB -0.157 32.304 32.500 -0.066 0.000 0.732 257 K HN 0.510 nan 8.250 nan 0.000 0.451 258 R N -0.355 120.068 120.500 -0.128 0.000 2.127 258 R HA -0.001 4.339 4.340 0.000 0.000 0.217 258 R C 2.418 178.570 176.300 -0.246 0.000 1.074 258 R CA 1.012 57.025 56.100 -0.145 0.000 0.991 258 R CB -0.186 30.049 30.300 -0.108 0.000 0.895 258 R HN 0.217 nan 8.270 nan 0.000 0.450 259 G N 0.809 109.447 108.800 -0.269 0.000 2.421 259 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 259 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 259 G C 1.069 175.611 174.900 -0.597 0.000 1.143 259 G CA 0.565 45.384 45.100 -0.468 0.000 0.784 259 G HN 0.187 nan 8.290 nan 0.000 0.541 260 D N 1.218 121.393 120.400 -0.376 0.000 2.097 260 D HA -0.019 4.621 4.640 0.000 0.000 0.197 260 D C 2.771 178.888 176.300 -0.306 0.000 0.984 260 D CA 1.236 55.053 54.000 -0.304 0.000 0.826 260 D CB -0.309 40.377 40.800 -0.190 0.000 0.973 260 D HN 0.207 nan 8.370 nan 0.000 0.460 261 A N 0.294 122.948 122.820 -0.276 0.000 1.902 261 A HA 0.002 4.322 4.320 0.000 0.000 0.217 261 A C 2.378 179.782 177.584 -0.300 0.000 1.181 261 A CA 2.101 54.002 52.037 -0.226 0.000 0.623 261 A CB -1.097 17.808 19.000 -0.159 0.000 0.818 261 A HN 0.360 nan 8.150 nan 0.000 0.443 262 G N -0.180 108.304 108.800 -0.526 0.000 2.408 262 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 262 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 262 G C 1.526 176.028 174.900 -0.664 0.000 1.150 262 G CA 1.059 45.714 45.100 -0.742 0.000 0.776 262 G HN 0.468 nan 8.290 nan 0.000 0.542 263 I N -0.007 120.137 120.570 -0.710 0.000 2.286 263 I HA -0.093 4.077 4.170 0.000 0.000 0.245 263 I C 3.000 179.004 176.117 -0.188 0.000 1.104 263 I CA 0.743 61.831 61.300 -0.354 0.000 1.397 263 I CB -0.165 37.633 38.000 -0.336 0.000 1.072 263 I HN 0.077 nan 8.210 nan 0.000 0.417 264 R N 0.632 121.016 120.500 -0.194 0.000 2.120 264 R HA -0.177 4.163 4.340 0.000 0.000 0.234 264 R C 2.265 178.515 176.300 -0.083 0.000 1.123 264 R CA 1.035 57.064 56.100 -0.118 0.000 0.975 264 R CB -0.228 30.004 30.300 -0.113 0.000 0.866 264 R HN 0.312 nan 8.270 nan 0.000 0.446 265 K N 0.586 120.929 120.400 -0.095 0.000 2.103 265 K HA -0.043 4.277 4.320 0.000 0.000 0.204 265 K C 1.983 178.574 176.600 -0.015 0.000 1.052 265 K CA 1.094 57.352 56.287 -0.048 0.000 0.945 265 K CB 0.035 32.508 32.500 -0.044 0.000 0.722 265 K HN 0.125 nan 8.250 nan 0.000 0.443 266 A N 1.285 124.099 122.820 -0.010 0.000 1.929 266 A HA -0.136 4.184 4.320 0.000 0.000 0.216 266 A C 1.745 179.340 177.584 0.019 0.000 1.176 266 A CA 1.341 53.397 52.037 0.033 0.000 0.628 266 A CB -0.335 18.711 19.000 0.076 0.000 0.816 266 A HN 0.400 nan 8.150 nan 0.000 0.444 267 E N 0.395 120.593 120.200 -0.005 0.000 2.150 267 E HA -0.136 4.214 4.350 0.000 0.000 0.193 267 E C 2.211 178.810 176.600 -0.001 0.000 0.985 267 E CA 1.280 57.678 56.400 -0.003 0.000 0.814 267 E CB -0.158 29.530 29.700 -0.020 0.000 0.752 267 E HN 0.795 nan 8.360 nan 0.000 0.466 268 S N 0.594 116.290 115.700 -0.006 0.000 2.481 268 S HA -0.015 4.455 4.470 0.000 0.000 0.231 268 S C 1.553 176.156 174.600 0.006 0.000 0.996 268 S CA 0.580 58.778 58.200 -0.003 0.000 0.942 268 S CB 0.113 63.308 63.200 -0.009 0.000 0.768 268 S HN 0.000 nan 8.310 nan 0.000 0.520 269 K N 0.897 121.305 120.400 0.013 0.000 2.387 269 K HA 0.315 4.635 4.320 0.000 0.000 0.198 269 K C 1.211 177.825 176.600 0.025 0.000 1.022 269 K CA 0.497 56.795 56.287 0.020 0.000 1.128 269 K CB -0.040 32.476 32.500 0.026 0.000 0.853 269 K HN 0.559 nan 8.250 nan 0.000 0.523 270 G N 1.771 110.584 108.800 0.023 0.000 2.141 270 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 270 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 270 G C 0.091 175.013 174.900 0.037 0.000 0.982 270 G CA -0.210 44.907 45.100 0.028 0.000 0.662 270 G HN 0.301 nan 8.290 nan 0.000 0.527 271 I N 1.357 121.951 120.570 0.039 0.000 2.352 271 I HA 0.311 4.481 4.170 0.000 0.000 0.290 271 I C 0.809 176.954 176.117 0.047 0.000 1.036 271 I CA -0.888 60.443 61.300 0.051 0.000 1.336 271 I CB 1.528 39.565 38.000 0.062 0.000 1.407 271 I HN -0.134 nan 8.210 nan 0.000 0.497 272 V N 7.929 127.876 119.914 0.055 0.000 2.439 272 V HA 0.111 4.231 4.120 0.000 0.000 0.271 272 V C 0.311 176.435 176.094 0.049 0.000 1.040 272 V CA -0.305 62.026 62.300 0.051 0.000 1.002 272 V CB 0.972 32.838 31.823 0.072 0.000 1.000 272 V HN 0.397 nan 8.190 nan 0.000 0.477 273 V N 6.175 126.105 119.914 0.026 0.000 2.435 273 V HA 0.476 4.596 4.120 0.000 0.000 0.290 273 V C -0.065 176.015 176.094 -0.024 0.000 1.030 273 V CA -0.562 61.755 62.300 0.028 0.000 0.881 273 V CB 1.901 33.744 31.823 0.033 0.000 0.983 273 V HN 0.579 nan 8.190 nan 0.000 0.445 274 V N 5.438 125.330 119.914 -0.036 0.000 2.409 274 V HA 0.461 4.581 4.120 0.000 0.000 0.291 274 V C 0.147 176.213 176.094 -0.047 0.000 1.020 274 V CA -0.844 61.358 62.300 -0.163 0.000 0.848 274 V CB 1.745 33.333 31.823 -0.392 0.000 0.990 274 V HN 0.792 nan 8.190 nan 0.000 0.430 275 R N 2.717 123.196 120.500 -0.035 0.000 2.220 275 R HA 0.449 4.789 4.340 0.000 0.000 0.340 275 R C 0.261 176.559 176.300 -0.004 0.000 1.076 275 R CA 0.032 56.184 56.100 0.086 0.000 0.920 275 R CB 1.169 31.544 30.300 0.125 0.000 1.062 275 R HN 0.734 nan 8.270 nan 0.000 0.469 276 S N 1.183 116.867 115.700 -0.026 0.000 2.623 276 S HA 0.462 4.932 4.470 0.000 0.000 0.287 276 S C -0.372 174.152 174.600 -0.127 0.000 1.123 276 S CA -0.506 57.661 58.200 -0.055 0.000 1.016 276 S CB 1.481 64.665 63.200 -0.026 0.000 1.233 276 S HN 0.457 nan 8.310 nan 0.000 0.512 277 S N -0.884 114.746 115.700 -0.116 0.000 2.536 277 S HA 0.419 4.889 4.470 0.000 0.000 0.287 277 S C 0.412 174.920 174.600 -0.155 0.000 1.101 277 S CA -0.784 57.326 58.200 -0.151 0.000 0.950 277 S CB 1.137 64.288 63.200 -0.082 0.000 1.056 277 S HN 0.737 nan 8.310 nan 0.000 0.481 278 R N 1.840 122.204 120.500 -0.226 0.000 2.297 278 R HA 0.057 4.397 4.340 0.000 0.000 0.197 278 R C 1.501 177.764 176.300 -0.061 0.000 0.943 278 R CA 1.269 57.260 56.100 -0.183 0.000 1.038 278 R CB -1.048 28.980 30.300 -0.453 0.000 0.957 278 R HN 0.675 nan 8.270 nan 0.000 0.484 279 T N -2.741 111.774 114.554 -0.066 0.000 2.746 279 T HA 0.039 4.389 4.350 0.000 0.000 0.267 279 T C 1.763 176.454 174.700 -0.015 0.000 1.039 279 T CA 1.439 63.520 62.100 -0.032 0.000 1.142 279 T CB -0.231 68.616 68.868 -0.034 0.000 0.866 279 T HN 0.506 nan 8.240 nan 0.000 0.444 280 G N 0.367 109.157 108.800 -0.016 0.000 2.380 280 G HA2 0.015 3.975 3.960 0.000 0.000 0.197 280 G HA3 0.015 3.975 3.960 0.000 0.000 0.197 280 G C 0.321 175.214 174.900 -0.011 0.000 1.001 280 G CA 0.359 45.453 45.100 -0.010 0.000 0.668 280 G HN 1.583 nan 8.290 nan 0.000 0.483 281 S N -1.129 114.562 115.700 -0.015 0.000 2.643 281 S HA 0.937 5.407 4.470 0.000 0.000 0.270 281 S C 0.277 174.870 174.600 -0.011 0.000 1.166 281 S CA 0.623 58.815 58.200 -0.014 0.000 0.815 281 S CB 1.715 64.898 63.200 -0.028 0.000 1.139 281 S HN 2.477 nan 8.310 nan 0.000 0.472 282 G N -0.095 108.700 108.800 -0.008 0.000 2.661 282 G HA2 0.111 4.071 3.960 0.000 0.000 0.685 282 G HA3 0.111 4.071 3.960 0.000 0.000 0.685 282 G C -1.213 173.700 174.900 0.020 0.000 1.298 282 G CA -0.491 44.607 45.100 -0.002 0.000 0.855 282 G HN 1.056 nan 8.290 nan 0.000 0.560 283 I N 0.315 120.901 120.570 0.026 0.000 2.353 283 I HA 0.398 4.568 4.170 0.000 0.000 0.293 283 I C 0.799 176.941 176.117 0.042 0.000 0.992 283 I CA -0.682 60.649 61.300 0.051 0.000 1.268 283 I CB 1.255 39.290 38.000 0.057 0.000 1.387 283 I HN 0.356 nan 8.210 nan 0.000 0.478 284 V N 8.851 128.797 119.914 0.052 0.000 2.334 284 V HA 0.230 4.350 4.120 0.000 0.000 0.267 284 V C -1.884 174.248 176.094 0.063 0.000 1.040 284 V CA -1.371 60.952 62.300 0.039 0.000 0.866 284 V CB 0.938 32.773 31.823 0.020 0.000 1.019 284 V HN 0.609 nan 8.190 nan 0.000 0.468 285 P HA 0.343 nan 4.420 nan 0.000 0.277 285 P C -2.763 174.573 177.300 0.060 0.000 1.240 285 P CA -1.976 61.160 63.100 0.061 0.000 0.798 285 P CB 0.236 31.957 31.700 0.036 0.000 0.979 286 P HA 0.190 nan 4.420 nan 0.000 0.268 286 P C -0.646 176.672 177.300 0.031 0.000 1.205 286 P CA 0.708 63.843 63.100 0.059 0.000 0.771 286 P CB 0.217 31.955 31.700 0.063 0.000 0.858 287 D N 1.354 121.767 120.400 0.021 0.000 2.736 287 D HA 0.369 5.010 4.640 0.000 0.000 0.243 287 D C 0.422 176.724 176.300 0.002 0.000 1.304 287 D CA -0.637 53.369 54.000 0.009 0.000 0.934 287 D CB 1.493 42.297 40.800 0.007 0.000 1.382 287 D HN 0.182 nan 8.370 nan 0.000 0.571 288 A N 2.415 125.235 122.820 0.000 0.000 2.119 288 A HA 0.175 4.495 4.320 0.000 0.000 0.217 288 A C 1.783 179.360 177.584 -0.012 0.000 1.153 288 A CA 1.303 53.337 52.037 -0.005 0.000 0.692 288 A CB -0.133 18.865 19.000 -0.003 0.000 0.799 288 A HN 0.549 nan 8.150 nan 0.000 0.458 289 G N -1.312 107.481 108.800 -0.013 0.000 2.920 289 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 289 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 289 G C 0.561 175.445 174.900 -0.027 0.000 1.159 289 G CA -0.073 45.016 45.100 -0.019 0.000 0.784 289 G HN 0.565 nan 8.290 nan 0.000 0.535 290 Q N 0.350 120.134 119.800 -0.026 0.000 2.377 290 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 290 Q C -2.565 173.408 176.000 -0.045 0.000 1.077 290 Q CA -2.048 53.732 55.803 -0.039 0.000 0.820 290 Q CB 2.829 31.551 28.738 -0.027 0.000 1.347 290 Q HN 0.053 nan 8.270 nan 0.000 0.444 291 P HA 0.305 nan 4.420 nan 0.000 0.276 291 P C 0.022 177.285 177.300 -0.062 0.000 1.261 291 P CA 0.245 63.304 63.100 -0.070 0.000 0.800 291 P CB 0.645 32.284 31.700 -0.101 0.000 1.066 292 G N -0.616 108.153 108.800 -0.051 0.000 2.795 292 G HA2 -0.137 3.823 3.960 0.000 0.000 0.664 292 G HA3 -0.137 3.823 3.960 0.000 0.000 0.664 292 G C -0.779 174.092 174.900 -0.048 0.000 1.381 292 G CA -0.596 44.477 45.100 -0.046 0.000 0.853 292 G HN 0.545 nan 8.290 nan 0.000 0.545 293 L N -0.637 120.539 121.223 -0.079 0.000 2.469 293 L HA 0.742 5.082 4.340 0.000 0.000 0.253 293 L C 1.208 177.985 176.870 -0.156 0.000 1.143 293 L CA -0.899 53.871 54.840 -0.116 0.000 0.804 293 L CB 1.188 43.141 42.059 -0.176 0.000 1.214 293 L HN 0.950 nan 8.230 nan 0.000 0.476 294 V N -2.073 117.737 119.914 -0.173 0.000 2.581 294 V HA 0.614 4.734 4.120 0.000 0.000 0.303 294 V C 0.469 176.388 176.094 -0.292 0.000 1.041 294 V CA -0.446 61.765 62.300 -0.149 0.000 0.907 294 V CB 1.312 33.131 31.823 -0.007 0.000 0.994 294 V HN 0.839 nan 8.190 nan 0.000 0.442 295 A N 1.488 124.191 122.820 -0.195 0.000 2.251 295 A HA 0.180 4.500 4.320 0.000 0.000 0.209 295 A C 1.120 178.793 177.584 0.149 0.000 1.187 295 A CA 0.835 52.815 52.037 -0.096 0.000 0.823 295 A CB -0.905 18.091 19.000 -0.008 0.000 0.846 295 A HN 1.361 nan 8.150 nan 0.000 0.486 296 D N -0.817 119.643 120.400 0.099 0.000 3.798 296 D HA -0.261 4.379 4.640 0.000 0.000 0.150 296 D C 1.148 177.535 176.300 0.146 0.000 0.953 296 D CA 2.718 56.827 54.000 0.181 0.000 1.089 296 D CB -1.275 39.670 40.800 0.243 0.000 0.535 296 D HN 0.667 nan 8.370 nan 0.000 0.563 297 S N 0.196 115.993 115.700 0.162 0.000 2.557 297 S HA 0.350 4.820 4.470 0.000 0.000 0.223 297 S C 1.015 175.680 174.600 0.109 0.000 0.969 297 S CA -0.338 57.936 58.200 0.125 0.000 0.927 297 S CB -0.043 63.241 63.200 0.140 0.000 0.806 297 S HN 0.353 nan 8.310 nan 0.000 0.489 298 L N 3.693 124.987 121.223 0.118 0.000 2.410 298 L HA 0.286 4.626 4.340 0.000 0.000 0.273 298 L C 0.931 177.831 176.870 0.048 0.000 1.152 298 L CA -0.470 54.405 54.840 0.058 0.000 0.855 298 L CB 0.778 42.899 42.059 0.104 0.000 1.129 298 L HN 0.364 nan 8.230 nan 0.000 0.463 299 S N 3.174 118.872 115.700 -0.002 0.000 2.589 299 S HA 0.207 4.677 4.470 0.000 0.000 0.265 299 S C -1.811 172.803 174.600 0.024 0.000 1.342 299 S CA -1.089 57.114 58.200 0.004 0.000 1.005 299 S CB 0.700 63.895 63.200 -0.009 0.000 0.909 299 S HN 0.418 nan 8.310 nan 0.000 0.555 300 P HA -0.086 nan 4.420 nan 0.000 0.216 300 P C 1.563 178.898 177.300 0.058 0.000 1.153 300 P CA 2.021 65.145 63.100 0.041 0.000 0.858 300 P CB -0.279 31.442 31.700 0.034 0.000 0.789 301 A N -0.119 122.727 122.820 0.043 0.000 1.873 301 A HA -0.197 4.123 4.320 0.000 0.000 0.215 301 A C 2.089 179.705 177.584 0.054 0.000 1.186 301 A CA 1.703 53.768 52.037 0.048 0.000 0.616 301 A CB -0.958 18.064 19.000 0.037 0.000 0.823 301 A HN 0.149 nan 8.150 nan 0.000 0.442 302 K N -0.123 120.277 120.400 0.001 0.000 2.167 302 K HA 0.001 4.321 4.320 0.000 0.000 0.203 302 K C 2.258 178.892 176.600 0.056 0.000 1.052 302 K CA 1.179 57.431 56.287 -0.059 0.000 0.956 302 K CB -0.121 32.118 32.500 -0.435 0.000 0.735 302 K HN 0.389 nan 8.250 nan 0.000 0.451 303 S N 1.205 116.973 115.700 0.114 0.000 2.382 303 S HA -0.155 4.315 4.470 0.000 0.000 0.228 303 S C 1.909 176.676 174.600 0.279 0.000 1.027 303 S CA 1.125 59.514 58.200 0.316 0.000 0.991 303 S CB -0.151 63.254 63.200 0.341 0.000 0.823 303 S HN 0.317 nan 8.310 nan 0.000 0.469 304 R N 0.889 121.494 120.500 0.174 0.000 2.081 304 R HA -0.073 4.267 4.340 0.000 0.000 0.235 304 R C 1.935 178.299 176.300 0.106 0.000 1.131 304 R CA 1.297 57.480 56.100 0.137 0.000 0.960 304 R CB -0.284 30.078 30.300 0.103 0.000 0.856 304 R HN 0.270 nan 8.270 nan 0.000 0.436 305 I N 1.179 121.818 120.570 0.114 0.000 2.179 305 I HA -0.259 3.911 4.170 0.000 0.000 0.242 305 I C 2.383 178.426 176.117 -0.124 0.000 1.088 305 I CA 0.951 62.299 61.300 0.081 0.000 1.357 305 I CB -1.206 36.913 38.000 0.198 0.000 1.051 305 I HN 0.300 nan 8.210 nan 0.000 0.409 306 L N 0.640 121.785 121.223 -0.130 0.000 2.046 306 L HA -0.175 4.165 4.340 0.000 0.000 0.208 306 L C 2.325 178.954 176.870 -0.401 0.000 1.077 306 L CA 1.578 56.134 54.840 -0.473 0.000 0.747 306 L CB -0.838 40.876 42.059 -0.575 0.000 0.896 306 L HN 0.138 nan 8.230 nan 0.000 0.432 307 L N -0.703 120.494 121.223 -0.042 0.000 2.046 307 L HA -0.213 4.127 4.340 0.000 0.000 0.208 307 L C 2.515 179.393 176.870 0.014 0.000 1.077 307 L CA 2.271 57.191 54.840 0.134 0.000 0.747 307 L CB -0.636 41.592 42.059 0.282 0.000 0.896 307 L HN 0.488 nan 8.230 nan 0.000 0.432 308 M N -1.489 118.097 119.600 -0.022 0.000 2.117 308 M HA -0.232 4.248 4.480 0.000 0.000 0.262 308 M C 2.009 178.248 176.300 -0.101 0.000 1.065 308 M CA 1.915 57.203 55.300 -0.020 0.000 1.114 308 M CB -0.110 32.506 32.600 0.026 0.000 1.361 308 M HN 0.338 nan 8.290 nan 0.000 0.408 309 L N -0.252 120.794 121.223 -0.294 0.000 2.240 309 L HA -0.029 4.311 4.340 0.000 0.000 0.211 309 L C 2.664 179.343 176.870 -0.318 0.000 1.106 309 L CA 0.705 55.279 54.840 -0.444 0.000 0.793 309 L CB -0.798 40.704 42.059 -0.927 0.000 0.927 309 L HN 0.376 nan 8.230 nan 0.000 0.446 310 A N 0.049 122.694 122.820 -0.293 0.000 1.968 310 A HA -0.051 4.269 4.320 0.000 0.000 0.217 310 A C 2.132 179.797 177.584 0.134 0.000 1.169 310 A CA 0.954 53.014 52.037 0.040 0.000 0.638 310 A CB -0.454 18.633 19.000 0.144 0.000 0.812 310 A HN 0.364 nan 8.150 nan 0.000 0.446 311 L N 0.310 121.576 121.223 0.071 0.000 2.552 311 L HA -0.069 4.271 4.340 0.000 0.000 0.227 311 L C 2.571 179.480 176.870 0.066 0.000 1.146 311 L CA 1.311 56.201 54.840 0.082 0.000 0.858 311 L CB -0.365 41.736 42.059 0.070 0.000 0.969 311 L HN 0.625 nan 8.230 nan 0.000 0.451 312 T N -4.292 110.293 114.554 0.051 0.000 3.067 312 T HA -0.026 4.324 4.350 0.000 0.000 0.261 312 T C 1.703 176.437 174.700 0.056 0.000 1.110 312 T CA 0.476 62.602 62.100 0.045 0.000 1.113 312 T CB 0.132 69.016 68.868 0.026 0.000 0.917 312 T HN 0.277 nan 8.240 nan 0.000 0.499 313 K N -0.066 120.384 120.400 0.084 0.000 2.306 313 K HA 0.284 4.604 4.320 0.000 0.000 0.200 313 K C 0.827 177.487 176.600 0.100 0.000 1.083 313 K CA 0.420 56.756 56.287 0.082 0.000 0.959 313 K CB 0.708 33.254 32.500 0.076 0.000 0.994 313 K HN 0.281 nan 8.250 nan 0.000 0.492 314 T N -0.957 113.680 114.554 0.138 0.000 2.792 314 T HA 0.156 4.506 4.350 0.000 0.000 0.303 314 T C -0.339 174.433 174.700 0.121 0.000 1.310 314 T CA -0.490 61.684 62.100 0.123 0.000 1.007 314 T CB 1.818 70.768 68.868 0.135 0.000 1.335 314 T HN 0.169 nan 8.240 nan 0.000 0.504 315 T N -0.663 113.946 114.554 0.090 0.000 3.043 315 T HA 0.312 4.662 4.350 0.000 0.000 0.272 315 T C 0.481 175.223 174.700 0.070 0.000 0.990 315 T CA -0.316 61.833 62.100 0.081 0.000 0.897 315 T CB -0.152 68.752 68.868 0.060 0.000 1.111 315 T HN 0.448 nan 8.240 nan 0.000 0.529 316 N N 3.405 122.143 118.700 0.064 0.000 2.438 316 N HA 0.172 4.912 4.740 0.000 0.000 0.267 316 N C -1.865 173.673 175.510 0.045 0.000 1.222 316 N CA -1.822 51.253 53.050 0.042 0.000 0.930 316 N CB 1.608 40.110 38.487 0.024 0.000 1.083 316 N HN 0.036 nan 8.380 nan 0.000 0.476 317 P HA -0.085 nan 4.420 nan 0.000 0.218 317 P C 0.674 177.993 177.300 0.031 0.000 1.148 317 P CA 1.180 64.302 63.100 0.038 0.000 0.822 317 P CB 0.215 31.929 31.700 0.023 0.000 0.784 318 A N -0.709 122.120 122.820 0.015 0.000 1.929 318 A HA -0.108 4.212 4.320 0.000 0.000 0.216 318 A C 2.261 179.827 177.584 -0.030 0.000 1.176 318 A CA 1.559 53.599 52.037 0.006 0.000 0.628 318 A CB -1.543 17.457 19.000 0.001 0.000 0.816 318 A HN 0.037 nan 8.150 nan 0.000 0.444 319 V N 0.259 120.129 119.914 -0.074 0.000 2.379 319 V HA -0.214 3.906 4.120 0.000 0.000 0.245 319 V C 2.363 178.232 176.094 -0.376 0.000 1.044 319 V CA 1.804 63.960 62.300 -0.240 0.000 1.036 319 V CB -0.699 31.005 31.823 -0.198 0.000 0.664 319 V HN 0.555 nan 8.190 nan 0.000 0.453 320 I N -0.080 120.467 120.570 -0.037 0.000 2.315 320 I HA -0.239 3.931 4.170 0.000 0.000 0.248 320 I C 2.608 178.915 176.117 0.316 0.000 1.117 320 I CA 1.337 62.790 61.300 0.254 0.000 1.404 320 I CB -0.305 37.881 38.000 0.311 0.000 1.071 320 I HN 0.327 nan 8.210 nan 0.000 0.419 321 Q N 1.200 121.090 119.800 0.149 0.000 2.119 321 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 321 Q C 1.596 177.698 176.000 0.169 0.000 0.972 321 Q CA 1.723 57.604 55.803 0.129 0.000 0.847 321 Q CB -0.113 28.679 28.738 0.090 0.000 0.903 321 Q HN 0.382 nan 8.270 nan 0.000 0.433 322 D N -1.061 119.404 120.400 0.110 0.000 2.178 322 D HA -0.150 4.490 4.640 0.000 0.000 0.202 322 D C 1.479 177.916 176.300 0.227 0.000 0.974 322 D CA 1.057 55.134 54.000 0.128 0.000 0.841 322 D CB -0.266 40.516 40.800 -0.030 0.000 0.953 322 D HN 0.460 nan 8.370 nan 0.000 0.478 323 Y N -0.574 119.898 120.300 0.287 0.000 2.200 323 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 323 Y C 2.167 178.217 175.900 0.250 0.000 1.137 323 Y CA 0.318 58.622 58.100 0.339 0.000 1.163 323 Y CB -0.311 38.273 38.460 0.206 0.000 0.988 323 Y HN -0.090 nan 8.280 nan 0.000 0.518 324 F N -0.961 119.135 119.950 0.244 0.000 2.269 324 F HA -0.218 4.309 4.527 0.000 0.000 0.301 324 F C 2.087 177.892 175.800 0.008 0.000 1.082 324 F CA 1.245 59.282 58.000 0.061 0.000 1.360 324 F CB -0.198 38.737 39.000 -0.107 0.000 1.041 324 F HN 0.239 nan 8.300 nan 0.000 0.512 325 H N -1.887 117.385 119.070 0.337 0.000 2.563 325 H HA 0.348 4.904 4.556 0.000 0.000 0.264 325 H C 1.917 177.351 175.328 0.176 0.000 0.957 325 H CA 0.934 57.115 56.048 0.222 0.000 1.173 325 H CB 0.115 29.974 29.762 0.162 0.000 1.420 325 H HN 0.275 nan 8.280 nan 0.000 0.551 326 A N -0.445 122.553 122.820 0.298 0.000 2.127 326 A HA 0.190 4.510 4.320 0.000 0.000 0.204 326 A C 0.264 177.847 177.584 -0.001 0.000 1.243 326 A CA -0.092 52.023 52.037 0.130 0.000 0.887 326 A CB 0.254 19.303 19.000 0.081 0.000 0.933 326 A HN 0.099 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.396 120.300 0.160 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.178 58.100 0.129 0.000 1.940 327 Y CB 0.000 38.528 38.460 0.113 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758