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 2jk0_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA XXXXXXXXXX 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 0.000 175.505 175.510 -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 38.484 38.487 -0.006 0.000 1.341 4 L N 2.402 123.619 121.223 -0.010 0.000 2.379 4 L HA 0.587 4.930 4.340 0.004 0.000 0.269 4 L C -2.060 174.800 176.870 -0.017 0.000 1.084 4 L CA -1.704 53.128 54.840 -0.014 0.000 0.802 4 L CB 1.025 43.076 42.059 -0.013 0.000 1.175 4 L HN -0.066 nan 8.230 nan 0.000 0.448 5 P HA 0.018 nan 4.420 nan 0.000 0.268 5 P C -1.319 175.967 177.300 -0.024 0.000 1.208 5 P CA -0.125 62.961 63.100 -0.023 0.000 0.777 5 P CB 0.353 32.036 31.700 -0.029 0.000 0.875 6 N N 2.414 121.100 118.700 -0.023 0.000 2.558 6 N HA 0.273 5.016 4.740 0.004 0.000 0.242 6 N C -0.741 174.753 175.510 -0.028 0.000 0.979 6 N CA -0.196 52.840 53.050 -0.023 0.000 0.931 6 N CB 0.499 38.975 38.487 -0.019 0.000 1.122 6 N HN 0.226 nan 8.380 nan 0.000 0.508 7 I N 2.132 122.683 120.570 -0.032 0.000 2.377 7 I HA 0.355 4.528 4.170 0.004 0.000 0.293 7 I C 0.205 176.299 176.117 -0.039 0.000 0.987 7 I CA -0.863 60.413 61.300 -0.040 0.000 1.185 7 I CB 1.718 39.689 38.000 -0.049 0.000 1.341 7 I HN -0.010 nan 8.210 nan 0.000 0.455 8 V N 7.160 127.047 119.914 -0.044 0.000 2.394 8 V HA 0.426 4.548 4.120 0.004 0.000 0.282 8 V C 0.275 176.336 176.094 -0.055 0.000 1.031 8 V CA -0.592 61.681 62.300 -0.043 0.000 0.881 8 V CB 1.838 33.637 31.823 -0.040 0.000 0.982 8 V HN 0.413 nan 8.190 nan 0.000 0.451 9 I N 5.858 126.399 120.570 -0.048 0.000 2.307 9 I HA 0.277 4.449 4.170 0.004 0.000 0.289 9 I C -0.816 175.270 176.117 -0.052 0.000 1.021 9 I CA -0.472 60.795 61.300 -0.054 0.000 1.224 9 I CB 1.148 39.124 38.000 -0.039 0.000 1.376 9 I HN 0.350 nan 8.210 nan 0.000 0.470 10 L N 6.868 128.049 121.223 -0.071 0.000 2.261 10 L HA 0.467 4.810 4.340 0.004 0.000 0.289 10 L C 0.604 177.445 176.870 -0.048 0.000 1.059 10 L CA 0.059 54.863 54.840 -0.060 0.000 0.816 10 L CB 0.880 42.893 42.059 -0.077 0.000 1.191 10 L HN 0.607 nan 8.230 nan 0.000 0.431 11 A N 1.988 124.792 122.820 -0.027 0.000 2.327 11 A HA 0.595 4.917 4.320 0.004 0.000 0.283 11 A C 0.908 178.487 177.584 -0.008 0.000 1.127 11 A CA 0.267 52.296 52.037 -0.013 0.000 0.810 11 A CB 0.402 19.396 19.000 -0.011 0.000 1.066 11 A HN 0.833 nan 8.150 nan 0.000 0.492 12 T N -1.282 113.271 114.554 -0.001 0.000 3.004 12 T HA 0.536 4.888 4.350 0.004 0.000 0.266 12 T C 0.941 175.603 174.700 -0.063 0.000 0.986 12 T CA 1.090 63.173 62.100 -0.027 0.000 0.902 12 T CB -0.196 68.662 68.868 -0.016 0.000 1.118 12 T HN 2.530 nan 8.240 nan 0.000 0.522 13 G N 0.285 109.059 108.800 -0.043 0.000 2.341 13 G HA2 0.427 4.390 3.960 0.004 0.000 0.196 13 G HA3 0.427 4.390 3.960 0.004 0.000 0.196 13 G C 0.225 175.102 174.900 -0.038 0.000 1.231 13 G CA -0.001 45.072 45.100 -0.045 0.000 1.155 13 G HN 1.947 nan 8.290 nan 0.000 0.529 14 G N -2.969 105.807 108.800 -0.041 0.000 2.757 14 G HA2 0.257 4.219 3.960 0.004 0.000 0.638 14 G HA3 0.257 4.219 3.960 0.004 0.000 0.638 14 G C 0.807 175.716 174.900 0.016 0.000 1.344 14 G CA 0.732 45.826 45.100 -0.011 0.000 0.855 14 G HN 1.886 nan 8.290 nan 0.000 0.537 15 T N 0.174 114.750 114.554 0.037 0.000 2.915 15 T HA -0.044 4.309 4.350 0.004 0.000 0.269 15 T C 2.459 177.183 174.700 0.039 0.000 1.071 15 T CA 1.518 63.641 62.100 0.038 0.000 1.132 15 T CB -0.204 68.694 68.868 0.049 0.000 0.878 15 T HN 0.601 nan 8.240 nan 0.000 0.479 16 I N 0.690 121.289 120.570 0.048 0.000 2.530 16 I HA -0.137 4.035 4.170 0.004 0.000 0.257 16 I C 1.780 177.914 176.117 0.029 0.000 1.179 16 I CA 0.920 62.246 61.300 0.043 0.000 1.440 16 I CB -0.066 37.966 38.000 0.052 0.000 1.087 16 I HN 0.176 nan 8.210 nan 0.000 0.440 17 A N -0.163 122.670 122.820 0.021 0.000 2.538 17 A HA 0.528 4.850 4.320 0.004 0.000 0.269 17 A C 0.809 178.397 177.584 0.008 0.000 1.231 17 A CA 0.151 52.195 52.037 0.012 0.000 0.948 17 A CB -0.374 18.630 19.000 0.006 0.000 1.110 17 A HN 0.376 nan 8.150 nan 0.000 0.529 18 G N -1.296 107.510 108.800 0.011 0.000 2.462 18 G HA2 0.641 4.604 3.960 0.004 0.000 0.319 18 G HA3 0.641 4.604 3.960 0.004 0.000 0.319 18 G C -0.223 174.682 174.900 0.008 0.000 1.171 18 G CA 0.414 45.519 45.100 0.008 0.000 0.920 18 G HN 0.785 nan 8.290 nan 0.000 0.499 19 S N -1.556 114.148 115.700 0.005 0.000 2.627 19 S HA 1.043 5.516 4.470 0.004 0.000 0.283 19 S C -0.113 174.489 174.600 0.004 0.000 1.127 19 S CA -0.024 58.179 58.200 0.005 0.000 0.863 19 S CB 1.842 65.044 63.200 0.003 0.000 1.121 19 S HN 2.268 nan 8.310 nan 0.000 0.479 20 A N -0.561 122.261 122.820 0.003 0.000 3.168 20 A HA 0.874 5.197 4.320 0.004 0.000 0.286 20 A C -0.852 176.733 177.584 0.002 0.000 1.026 20 A CA 0.292 52.330 52.037 0.003 0.000 0.563 20 A CB -0.432 18.570 19.000 0.003 0.000 1.586 20 A HN 2.282 nan 8.150 nan 0.000 0.741 21 A N -0.517 122.304 122.820 0.002 0.000 3.201 21 A HA 0.745 5.068 4.320 0.004 0.000 0.312 21 A C 0.390 177.975 177.584 0.002 0.000 1.011 21 A CA 0.837 52.875 52.037 0.002 0.000 0.987 21 A CB -0.963 18.038 19.000 0.001 0.000 1.060 21 A HN 2.253 nan 8.150 nan 0.000 0.505 34 L N 1.476 122.698 121.223 -0.001 0.000 2.276 34 L HA 0.781 5.123 4.340 0.004 0.000 0.286 34 L C 0.828 177.698 176.870 -0.001 0.000 1.061 34 L CA -0.133 54.707 54.840 -0.000 0.000 0.807 34 L CB -0.113 41.947 42.059 0.003 0.000 1.177 34 L HN 1.270 nan 8.230 nan 0.000 0.429 35 G N 0.766 109.565 108.800 -0.002 0.000 2.651 35 G HA2 0.389 4.351 3.960 0.004 0.000 0.260 35 G HA3 0.389 4.351 3.960 0.004 0.000 0.260 35 G C 1.250 176.148 174.900 -0.002 0.000 1.216 35 G CA 0.485 45.583 45.100 -0.004 0.000 0.913 35 G HN 1.398 nan 8.290 nan 0.000 0.535 36 V N -0.289 119.622 119.914 -0.005 0.000 2.287 36 V HA -0.141 3.981 4.120 0.004 0.000 0.248 36 V C 2.736 178.829 176.094 -0.003 0.000 1.053 36 V CA 2.887 65.184 62.300 -0.005 0.000 1.027 36 V CB -0.405 31.413 31.823 -0.010 0.000 0.646 36 V HN 0.785 nan 8.190 nan 0.000 0.447 37 E N -0.118 120.080 120.200 -0.003 0.000 2.209 37 E HA -0.174 4.178 4.350 0.004 0.000 0.196 37 E C 2.119 178.720 176.600 0.001 0.000 0.993 37 E CA 2.041 58.439 56.400 -0.002 0.000 0.819 37 E CB -0.523 29.175 29.700 -0.003 0.000 0.745 37 E HN 0.726 nan 8.360 nan 0.000 0.477 38 T N 0.161 114.716 114.554 0.001 0.000 2.851 38 T HA -0.041 4.311 4.350 0.004 0.000 0.262 38 T C 1.502 176.206 174.700 0.007 0.000 1.043 38 T CA 0.580 62.682 62.100 0.003 0.000 1.140 38 T CB -0.117 68.752 68.868 0.003 0.000 0.872 38 T HN 0.044 nan 8.240 nan 0.000 0.446 39 L N 1.302 122.529 121.223 0.007 0.000 1.990 39 L HA -0.072 4.270 4.340 0.004 0.000 0.213 39 L C 2.332 179.211 176.870 0.015 0.000 1.072 39 L CA 1.553 56.400 54.840 0.012 0.000 0.755 39 L CB -1.173 40.893 42.059 0.011 0.000 0.889 39 L HN 0.302 nan 8.230 nan 0.000 0.432 40 I N -1.240 119.337 120.570 0.011 0.000 2.194 40 I HA -0.382 3.790 4.170 0.004 0.000 0.246 40 I C 2.525 178.651 176.117 0.015 0.000 1.093 40 I CA 1.312 62.619 61.300 0.013 0.000 1.355 40 I CB -0.334 37.669 38.000 0.006 0.000 1.046 40 I HN 0.381 nan 8.210 nan 0.000 0.413 41 Q N 0.226 120.032 119.800 0.010 0.000 2.167 41 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 41 Q C 2.277 178.283 176.000 0.010 0.000 0.970 41 Q CA 1.385 57.194 55.803 0.009 0.000 0.855 41 Q CB -0.160 28.581 28.738 0.005 0.000 0.911 41 Q HN 0.589 nan 8.270 nan 0.000 0.438 42 A N -0.147 122.680 122.820 0.012 0.000 2.168 42 A HA 0.031 4.354 4.320 0.004 0.000 0.215 42 A C 0.525 178.117 177.584 0.013 0.000 1.152 42 A CA 0.550 52.593 52.037 0.011 0.000 0.716 42 A CB 0.468 19.475 19.000 0.011 0.000 0.794 42 A HN 0.127 nan 8.150 nan 0.000 0.465 43 V N 0.780 120.708 119.914 0.023 0.000 2.380 43 V HA 0.204 4.326 4.120 0.004 0.000 0.268 43 V C -2.009 174.110 176.094 0.041 0.000 1.008 43 V CA -0.887 61.433 62.300 0.034 0.000 0.823 43 V CB 1.378 33.241 31.823 0.067 0.000 1.053 43 V HN 0.220 nan 8.190 nan 0.000 0.446 44 P HA -0.060 nan 4.420 nan 0.000 0.230 44 P C 0.948 178.275 177.300 0.045 0.000 1.158 44 P CA 0.816 63.932 63.100 0.027 0.000 0.769 44 P CB 0.638 32.346 31.700 0.013 0.000 0.807 45 E N -0.005 120.230 120.200 0.058 0.000 2.333 45 E HA -0.071 4.282 4.350 0.004 0.000 0.198 45 E C 2.022 178.734 176.600 0.187 0.000 1.007 45 E CA 0.537 56.995 56.400 0.097 0.000 0.845 45 E CB -1.005 28.712 29.700 0.028 0.000 0.766 45 E HN 0.294 nan 8.360 nan 0.000 0.507 46 L N 0.345 121.662 121.223 0.156 0.000 2.131 46 L HA -0.209 4.133 4.340 0.004 0.000 0.210 46 L C 2.160 179.059 176.870 0.047 0.000 1.092 46 L CA 1.104 56.003 54.840 0.099 0.000 0.759 46 L CB -0.377 41.716 42.059 0.057 0.000 0.903 46 L HN 0.110 nan 8.230 nan 0.000 0.435 47 K N 0.014 120.441 120.400 0.045 0.000 2.107 47 K HA -0.243 4.080 4.320 0.004 0.000 0.211 47 K C 1.949 178.563 176.600 0.024 0.000 1.049 47 K CA 2.244 58.547 56.287 0.027 0.000 0.927 47 K CB -0.255 32.260 32.500 0.025 0.000 0.714 47 K HN 0.479 nan 8.250 nan 0.000 0.452 48 T N -1.970 112.611 114.554 0.045 0.000 3.148 48 T HA 0.063 4.415 4.350 0.004 0.000 0.253 48 T C 1.458 176.167 174.700 0.016 0.000 1.134 48 T CA 0.454 62.578 62.100 0.039 0.000 1.051 48 T CB -0.018 68.890 68.868 0.067 0.000 0.959 48 T HN 0.101 nan 8.240 nan 0.000 0.525 49 L N -0.328 120.889 121.223 -0.010 0.000 2.547 49 L HA 0.698 5.040 4.340 0.004 0.000 0.218 49 L C 1.083 177.921 176.870 -0.054 0.000 1.048 49 L CA -0.067 54.737 54.840 -0.061 0.000 0.859 49 L CB 0.023 41.990 42.059 -0.154 0.000 1.128 49 L HN 0.357 nan 8.230 nan 0.000 0.483 50 A N -0.578 122.217 122.820 -0.040 0.000 2.610 50 A HA 0.543 4.866 4.320 0.004 0.000 0.291 50 A C -1.432 176.139 177.584 -0.022 0.000 1.086 50 A CA -0.683 51.333 52.037 -0.035 0.000 0.677 50 A CB 0.964 19.936 19.000 -0.047 0.000 1.278 50 A HN 0.039 nan 8.150 nan 0.000 0.414 51 N N 0.849 119.538 118.700 -0.020 0.000 2.408 51 N HA 0.398 5.140 4.740 0.004 0.000 0.257 51 N C -1.120 174.379 175.510 -0.018 0.000 1.064 51 N CA 0.296 53.337 53.050 -0.015 0.000 0.952 51 N CB 1.036 39.516 38.487 -0.013 0.000 1.093 51 N HN 0.523 nan 8.380 nan 0.000 0.490 52 I N 2.099 122.660 120.570 -0.015 0.000 2.377 52 I HA 0.237 4.409 4.170 0.004 0.000 0.293 52 I C 0.204 176.311 176.117 -0.015 0.000 0.987 52 I CA -0.456 60.833 61.300 -0.018 0.000 1.185 52 I CB 1.244 39.235 38.000 -0.016 0.000 1.341 52 I HN 0.109 nan 8.210 nan 0.000 0.455 53 K N 3.826 124.215 120.400 -0.019 0.000 2.270 53 K HA 0.682 5.004 4.320 0.004 0.000 0.255 53 K C -0.293 176.295 176.600 -0.020 0.000 0.936 53 K CA -0.573 55.704 56.287 -0.017 0.000 0.809 53 K CB 2.112 34.601 32.500 -0.018 0.000 1.131 53 K HN 0.737 nan 8.250 nan 0.000 0.427 54 G N 1.481 110.270 108.800 -0.017 0.000 2.416 54 G HA2 0.449 4.411 3.960 0.004 0.000 0.329 54 G HA3 0.449 4.411 3.960 0.004 0.000 0.329 54 G C -1.372 173.518 174.900 -0.018 0.000 1.173 54 G CA -0.238 44.851 45.100 -0.018 0.000 0.929 54 G HN 0.587 nan 8.290 nan 0.000 0.475 55 E N 0.623 120.810 120.200 -0.021 0.000 2.290 55 E HA 0.354 4.706 4.350 0.004 0.000 0.274 55 E C -1.242 175.346 176.600 -0.020 0.000 0.889 55 E CA -0.721 55.667 56.400 -0.020 0.000 0.760 55 E CB 2.112 31.799 29.700 -0.023 0.000 1.206 55 E HN 0.299 nan 8.360 nan 0.000 0.419 56 Q N 3.910 123.700 119.800 -0.017 0.000 2.509 56 Q HA 0.244 4.586 4.340 0.004 0.000 0.230 56 Q C -0.207 175.783 176.000 -0.016 0.000 1.089 56 Q CA -0.116 55.678 55.803 -0.016 0.000 0.901 56 Q CB 1.163 29.893 28.738 -0.013 0.000 1.208 56 Q HN 0.563 nan 8.270 nan 0.000 0.529 57 V N 1.709 121.613 119.914 -0.017 0.000 2.358 57 V HA 0.095 4.217 4.120 0.004 0.000 0.246 57 V C 0.715 176.798 176.094 -0.018 0.000 1.047 57 V CA 1.649 63.939 62.300 -0.016 0.000 1.035 57 V CB -0.481 31.334 31.823 -0.013 0.000 0.658 57 V HN 0.766 nan 8.190 nan 0.000 0.452 58 A N -1.507 121.300 122.820 -0.021 0.000 2.536 58 A HA 0.708 5.031 4.320 0.004 0.000 0.293 58 A C -0.585 176.981 177.584 -0.029 0.000 1.119 58 A CA 0.010 52.032 52.037 -0.026 0.000 0.654 58 A CB 1.224 20.204 19.000 -0.033 0.000 1.291 58 A HN 0.059 nan 8.150 nan 0.000 0.439 59 S N 0.724 116.406 115.700 -0.030 0.000 2.300 59 S HA 0.457 4.929 4.470 0.004 0.000 0.172 59 S C -0.328 174.252 174.600 -0.035 0.000 1.484 59 S CA -0.097 58.086 58.200 -0.030 0.000 1.265 59 S CB -0.714 62.474 63.200 -0.020 0.000 1.313 59 S HN 0.932 nan 8.310 nan 0.000 0.387 60 I N -1.958 118.582 120.570 -0.051 0.000 2.797 60 I HA 0.944 5.116 4.170 0.004 0.000 0.307 60 I C 0.381 176.460 176.117 -0.064 0.000 1.033 60 I CA -1.283 59.986 61.300 -0.052 0.000 1.071 60 I CB 0.995 38.963 38.000 -0.053 0.000 1.255 60 I HN 0.261 nan 8.210 nan 0.000 0.445 61 G N 1.655 110.426 108.800 -0.048 0.000 2.398 61 G HA2 0.220 4.183 3.960 0.004 0.000 0.246 61 G HA3 0.220 4.183 3.960 0.004 0.000 0.246 61 G C 0.934 175.794 174.900 -0.067 0.000 1.289 61 G CA 0.105 45.178 45.100 -0.045 0.000 0.869 61 G HN 0.966 nan 8.290 nan 0.000 0.543 62 S N 1.143 116.793 115.700 -0.082 0.000 2.447 62 S HA -0.130 4.343 4.470 0.004 0.000 0.233 62 S C 1.729 176.315 174.600 -0.023 0.000 1.006 62 S CA 1.510 59.641 58.200 -0.116 0.000 0.957 62 S CB -0.177 62.948 63.200 -0.125 0.000 0.773 62 S HN 0.666 nan 8.310 nan 0.000 0.507 63 E N 2.379 122.575 120.200 -0.007 0.000 2.219 63 E HA -0.086 4.266 4.350 0.004 0.000 0.198 63 E C 1.299 177.892 176.600 -0.011 0.000 0.998 63 E CA 1.230 57.630 56.400 -0.001 0.000 0.818 63 E CB -0.413 29.284 29.700 -0.005 0.000 0.741 63 E HN 0.525 nan 8.360 nan 0.000 0.477 64 N N -0.003 118.683 118.700 -0.024 0.000 2.270 64 N HA 0.082 4.824 4.740 0.004 0.000 0.198 64 N C -0.143 175.348 175.510 -0.032 0.000 1.117 64 N CA -0.087 52.947 53.050 -0.026 0.000 0.845 64 N CB 0.126 38.597 38.487 -0.028 0.000 0.980 64 N HN 0.190 nan 8.380 nan 0.000 0.486 65 M N 1.537 121.117 119.600 -0.034 0.000 2.239 65 M HA 0.048 4.531 4.480 0.004 0.000 0.348 65 M C 0.252 176.541 176.300 -0.019 0.000 1.239 65 M CA 0.131 55.413 55.300 -0.030 0.000 1.114 65 M CB 0.342 32.938 32.600 -0.008 0.000 1.641 65 M HN 0.175 nan 8.290 nan 0.000 0.453 66 T N 0.605 115.137 114.554 -0.035 0.000 2.896 66 T HA 0.514 4.867 4.350 0.004 0.000 0.297 66 T C 0.758 175.415 174.700 -0.071 0.000 1.108 66 T CA -0.314 61.765 62.100 -0.035 0.000 1.004 66 T CB 1.073 69.925 68.868 -0.025 0.000 1.159 66 T HN 0.692 nan 8.240 nan 0.000 0.499 67 S N 0.798 116.464 115.700 -0.056 0.000 2.402 67 S HA -0.188 4.285 4.470 0.004 0.000 0.233 67 S C 1.315 175.843 174.600 -0.119 0.000 1.030 67 S CA 1.425 59.572 58.200 -0.090 0.000 1.003 67 S CB -0.750 62.459 63.200 0.015 0.000 0.813 67 S HN 0.772 nan 8.310 nan 0.000 0.477 68 D N 1.523 121.885 120.400 -0.064 0.000 2.097 68 D HA -0.037 4.605 4.640 0.004 0.000 0.195 68 D C 2.127 178.383 176.300 -0.073 0.000 0.989 68 D CA 1.193 55.163 54.000 -0.050 0.000 0.827 68 D CB -0.396 40.389 40.800 -0.025 0.000 0.966 68 D HN 0.377 nan 8.370 nan 0.000 0.456 69 V N 1.168 121.033 119.914 -0.082 0.000 2.548 69 V HA -0.148 3.974 4.120 0.004 0.000 0.249 69 V C 2.638 178.661 176.094 -0.119 0.000 1.055 69 V CA 0.783 63.038 62.300 -0.075 0.000 1.065 69 V CB -0.378 31.411 31.823 -0.056 0.000 0.681 69 V HN 0.194 nan 8.190 nan 0.000 0.462 70 L N -0.654 120.434 121.223 -0.225 0.000 2.131 70 L HA -0.158 4.185 4.340 0.004 0.000 0.210 70 L C 2.410 179.028 176.870 -0.421 0.000 1.092 70 L CA 1.422 55.997 54.840 -0.442 0.000 0.759 70 L CB -0.422 41.101 42.059 -0.894 0.000 0.903 70 L HN 0.329 nan 8.230 nan 0.000 0.435 71 L N -0.880 120.192 121.223 -0.253 0.000 2.046 71 L HA -0.198 4.144 4.340 0.004 0.000 0.208 71 L C 2.602 179.460 176.870 -0.021 0.000 1.077 71 L CA 1.521 56.325 54.840 -0.060 0.000 0.747 71 L CB -0.772 41.288 42.059 0.002 0.000 0.896 71 L HN 0.252 nan 8.230 nan 0.000 0.432 72 T N 0.142 114.673 114.554 -0.039 0.000 2.746 72 T HA -0.202 4.150 4.350 0.004 0.000 0.267 72 T C 1.794 176.487 174.700 -0.012 0.000 1.039 72 T CA 1.365 63.455 62.100 -0.018 0.000 1.142 72 T CB -0.272 68.583 68.868 -0.022 0.000 0.866 72 T HN 0.112 nan 8.240 nan 0.000 0.444 73 L N 1.147 122.354 121.223 -0.026 0.000 1.994 73 L HA -0.015 4.327 4.340 0.004 0.000 0.208 73 L C 2.667 179.550 176.870 0.021 0.000 1.071 73 L CA 1.988 56.825 54.840 -0.004 0.000 0.745 73 L CB -1.124 40.942 42.059 0.012 0.000 0.892 73 L HN 0.204 nan 8.230 nan 0.000 0.431 74 S N -0.825 114.901 115.700 0.044 0.000 2.365 74 S HA -0.274 4.199 4.470 0.004 0.000 0.225 74 S C 2.105 176.753 174.600 0.079 0.000 1.039 74 S CA 1.867 60.137 58.200 0.116 0.000 1.033 74 S CB -0.274 63.080 63.200 0.257 0.000 0.887 74 S HN 0.524 nan 8.310 nan 0.000 0.447 75 K N 0.075 120.511 120.400 0.060 0.000 2.057 75 K HA -0.071 4.251 4.320 0.004 0.000 0.207 75 K C 2.466 179.081 176.600 0.024 0.000 1.049 75 K CA 1.384 57.697 56.287 0.042 0.000 0.931 75 K CB -0.191 32.330 32.500 0.035 0.000 0.714 75 K HN 0.159 nan 8.250 nan 0.000 0.440 76 R N 1.169 121.678 120.500 0.014 0.000 2.090 76 R HA -0.054 4.288 4.340 0.004 0.000 0.228 76 R C 1.857 178.155 176.300 -0.003 0.000 1.110 76 R CA 1.049 57.150 56.100 0.002 0.000 0.973 76 R CB -0.598 29.698 30.300 -0.006 0.000 0.869 76 R HN -0.049 nan 8.270 nan 0.000 0.440 77 V N 1.418 121.333 119.914 0.001 0.000 2.237 77 V HA -0.273 3.849 4.120 0.004 0.000 0.245 77 V C 1.838 177.933 176.094 0.002 0.000 1.046 77 V CA 2.228 64.523 62.300 -0.007 0.000 1.007 77 V CB -0.624 31.198 31.823 -0.000 0.000 0.638 77 V HN 0.398 nan 8.190 nan 0.000 0.445 78 N N -0.215 118.495 118.700 0.017 0.000 2.149 78 N HA -0.205 4.537 4.740 0.004 0.000 0.188 78 N C 1.896 177.411 175.510 0.009 0.000 1.019 78 N CA 1.591 54.651 53.050 0.016 0.000 0.857 78 N CB -0.294 38.209 38.487 0.027 0.000 0.997 78 N HN 0.628 nan 8.380 nan 0.000 0.426 79 E N 0.475 120.679 120.200 0.008 0.000 2.077 79 E HA -0.095 4.257 4.350 0.004 0.000 0.193 79 E C 1.901 178.499 176.600 -0.002 0.000 0.989 79 E CA 0.713 57.114 56.400 0.003 0.000 0.800 79 E CB 0.036 29.738 29.700 0.003 0.000 0.746 79 E HN 0.291 nan 8.360 nan 0.000 0.452 80 L N 0.219 121.437 121.223 -0.007 0.000 2.179 80 L HA -0.092 4.250 4.340 0.004 0.000 0.208 80 L C 2.291 179.153 176.870 -0.012 0.000 1.096 80 L CA 0.455 55.288 54.840 -0.012 0.000 0.779 80 L CB -0.110 41.937 42.059 -0.020 0.000 0.922 80 L HN 0.219 nan 8.230 nan 0.000 0.443 81 L N -0.509 120.708 121.223 -0.010 0.000 2.395 81 L HA -0.033 4.309 4.340 0.004 0.000 0.218 81 L C 2.684 179.551 176.870 -0.005 0.000 1.130 81 L CA 0.480 55.315 54.840 -0.009 0.000 0.826 81 L CB -0.577 41.478 42.059 -0.007 0.000 0.941 81 L HN 0.173 nan 8.230 nan 0.000 0.451 82 A N -0.215 122.603 122.820 -0.003 0.000 2.067 82 A HA -0.055 4.267 4.320 0.004 0.000 0.219 82 A C 1.293 178.874 177.584 -0.004 0.000 1.158 82 A CA 0.616 52.652 52.037 -0.002 0.000 0.661 82 A CB -0.253 18.747 19.000 -0.000 0.000 0.801 82 A HN 0.212 nan 8.150 nan 0.000 0.452 83 R N 0.428 120.925 120.500 -0.006 0.000 2.539 83 R HA 0.200 4.543 4.340 0.004 0.000 0.275 83 R C 1.201 177.496 176.300 -0.008 0.000 1.077 83 R CA 0.613 56.709 56.100 -0.007 0.000 1.097 83 R CB 0.700 30.995 30.300 -0.009 0.000 1.018 83 R HN 0.494 nan 8.270 nan 0.000 0.483 84 S N -0.010 115.686 115.700 -0.007 0.000 2.489 84 S HA -0.111 4.361 4.470 0.004 0.000 0.228 84 S C 0.800 175.395 174.600 -0.009 0.000 0.995 84 S CA 0.738 58.934 58.200 -0.007 0.000 0.934 84 S CB -0.027 63.170 63.200 -0.006 0.000 0.771 84 S HN 0.715 nan 8.310 nan 0.000 0.522 85 D N 0.935 121.330 120.400 -0.010 0.000 2.525 85 D HA 0.238 4.881 4.640 0.004 0.000 0.229 85 D C -0.420 175.872 176.300 -0.013 0.000 1.202 85 D CA -0.469 53.524 54.000 -0.011 0.000 0.828 85 D CB 0.099 40.893 40.800 -0.010 0.000 1.008 85 D HN 0.234 nan 8.370 nan 0.000 0.493 86 V N 1.117 121.022 119.914 -0.015 0.000 2.488 86 V HA 0.153 4.276 4.120 0.004 0.000 0.293 86 V C 0.214 176.296 176.094 -0.019 0.000 1.027 86 V CA -0.671 61.618 62.300 -0.019 0.000 0.862 86 V CB 1.951 33.762 31.823 -0.020 0.000 1.008 86 V HN -0.030 nan 8.190 nan 0.000 0.428 87 D N 3.228 123.615 120.400 -0.022 0.000 2.183 87 D HA 0.177 4.819 4.640 0.004 0.000 0.205 87 D C 0.896 177.182 176.300 -0.024 0.000 0.962 87 D CA 1.373 55.360 54.000 -0.021 0.000 0.849 87 D CB 1.112 41.900 40.800 -0.021 0.000 0.978 87 D HN 0.692 nan 8.370 nan 0.000 0.488 88 G N -0.613 108.169 108.800 -0.031 0.000 2.721 88 G HA2 0.506 4.468 3.960 0.004 0.000 0.296 88 G HA3 0.506 4.468 3.960 0.004 0.000 0.296 88 G C -1.732 173.138 174.900 -0.049 0.000 1.383 88 G CA -0.358 44.719 45.100 -0.037 0.000 0.788 88 G HN -0.050 nan 8.290 nan 0.000 0.500 89 V N -0.275 119.600 119.914 -0.065 0.000 2.686 89 V HA 0.595 4.717 4.120 0.004 0.000 0.306 89 V C -0.658 175.361 176.094 -0.125 0.000 1.065 89 V CA -0.639 61.607 62.300 -0.090 0.000 0.894 89 V CB 1.827 33.593 31.823 -0.095 0.000 1.004 89 V HN 0.620 nan 8.190 nan 0.000 0.424 90 V N 6.023 125.859 119.914 -0.130 0.000 2.448 90 V HA 0.552 4.674 4.120 0.004 0.000 0.295 90 V C -0.407 175.567 176.094 -0.200 0.000 1.025 90 V CA -0.405 61.804 62.300 -0.151 0.000 0.859 90 V CB 1.849 33.614 31.823 -0.096 0.000 0.988 90 V HN 0.705 nan 8.190 nan 0.000 0.431 91 I N 3.558 123.932 120.570 -0.327 0.000 2.354 91 I HA 0.278 4.450 4.170 0.004 0.000 0.286 91 I C 0.493 176.529 176.117 -0.134 0.000 1.007 91 I CA -0.139 60.945 61.300 -0.360 0.000 1.167 91 I CB 1.707 39.204 38.000 -0.839 0.000 1.320 91 I HN 0.470 nan 8.210 nan 0.000 0.458 92 T N 4.804 119.344 114.554 -0.022 0.000 2.870 92 T HA 0.192 4.544 4.350 0.004 0.000 0.300 92 T C -0.633 174.172 174.700 0.176 0.000 0.989 92 T CA 0.530 62.670 62.100 0.067 0.000 1.139 92 T CB -0.051 68.832 68.868 0.026 0.000 0.920 92 T HN 0.533 nan 8.240 nan 0.000 0.537 93 H N 0.546 119.677 119.070 0.103 0.000 3.064 93 H HA 0.504 5.062 4.556 0.004 0.000 0.352 93 H C 0.375 175.760 175.328 0.097 0.000 1.260 93 H CA -0.440 55.693 56.048 0.141 0.000 1.160 93 H CB 0.981 30.923 29.762 0.300 0.000 1.879 93 H HN 0.802 nan 8.280 nan 0.000 0.544 94 G N -0.183 108.634 108.800 0.028 0.000 2.683 94 G HA2 0.231 4.193 3.960 0.004 0.000 0.260 94 G HA3 0.231 4.193 3.960 0.004 0.000 0.260 94 G C 0.909 176.000 174.900 0.319 0.000 1.238 94 G CA 0.254 45.431 45.100 0.130 0.000 0.934 94 G HN 0.769 nan 8.290 nan 0.000 0.534 95 T N -3.592 111.118 114.554 0.259 0.000 2.990 95 T HA 0.072 4.424 4.350 0.004 0.000 0.249 95 T C 1.249 176.135 174.700 0.310 0.000 1.039 95 T CA 0.819 63.149 62.100 0.382 0.000 1.036 95 T CB 0.214 69.351 68.868 0.448 0.000 0.994 95 T HN 0.259 nan 8.240 nan 0.000 0.489 96 D N 1.628 122.136 120.400 0.179 0.000 2.309 96 D HA 0.013 4.656 4.640 0.004 0.000 0.212 96 D C 1.333 177.698 176.300 0.108 0.000 0.968 96 D CA 1.047 55.109 54.000 0.103 0.000 0.882 96 D CB -0.011 40.824 40.800 0.058 0.000 0.918 96 D HN 0.418 nan 8.370 nan 0.000 0.503 97 T N -0.562 114.092 114.554 0.168 0.000 3.130 97 T HA 0.178 4.530 4.350 0.004 0.000 0.288 97 T C 1.399 176.173 174.700 0.125 0.000 0.936 97 T CA -0.365 61.824 62.100 0.149 0.000 0.897 97 T CB 0.492 69.453 68.868 0.155 0.000 1.178 97 T HN 0.031 nan 8.240 nan 0.000 0.543 98 L N 1.163 122.464 121.223 0.131 0.000 2.549 98 L HA -0.081 4.261 4.340 0.004 0.000 0.230 98 L C 1.363 178.198 176.870 -0.058 0.000 1.162 98 L CA 1.137 55.908 54.840 -0.114 0.000 0.834 98 L CB -0.124 41.929 42.059 -0.009 0.000 0.947 98 L HN 0.214 nan 8.230 nan 0.000 0.452 99 D N -0.139 120.302 120.400 0.068 0.000 2.144 99 D HA -0.181 4.461 4.640 0.004 0.000 0.200 99 D C 2.023 178.317 176.300 -0.010 0.000 0.978 99 D CA 1.327 55.358 54.000 0.051 0.000 0.833 99 D CB 0.190 41.022 40.800 0.053 0.000 0.961 99 D HN 0.559 nan 8.370 nan 0.000 0.470 100 E N -0.005 120.182 120.200 -0.021 0.000 2.132 100 E HA 0.079 4.431 4.350 0.004 0.000 0.193 100 E C 2.019 178.611 176.600 -0.012 0.000 0.951 100 E CA 0.302 56.720 56.400 0.030 0.000 0.843 100 E CB -0.328 29.411 29.700 0.065 0.000 0.807 100 E HN -0.037 nan 8.360 nan 0.000 0.467 101 S N 2.428 118.015 115.700 -0.188 0.000 2.370 101 S HA -0.074 4.398 4.470 0.004 0.000 0.226 101 S C -0.798 173.539 174.600 -0.439 0.000 1.033 101 S CA 1.672 59.695 58.200 -0.295 0.000 1.011 101 S CB -1.107 61.828 63.200 -0.442 0.000 0.852 101 S HN 0.199 nan 8.310 nan 0.000 0.457 102 P HA -0.054 nan 4.420 nan 0.000 0.217 102 P C 1.127 178.399 177.300 -0.047 0.000 1.151 102 P CA 0.770 63.567 63.100 -0.505 0.000 0.828 102 P CB -0.063 31.332 31.700 -0.508 0.000 0.788 103 Y N -0.600 119.616 120.300 -0.140 0.000 2.224 103 Y HA -0.171 4.381 4.550 0.003 0.000 0.289 103 Y C 2.185 178.065 175.900 -0.033 0.000 1.146 103 Y CA 1.061 59.113 58.100 -0.079 0.000 1.182 103 Y CB -1.132 37.276 38.460 -0.087 0.000 0.983 103 Y HN -0.168 nan 8.280 nan 0.000 0.524 104 F N 0.067 119.931 119.950 -0.143 0.000 2.043 104 F HA -0.309 4.220 4.527 0.004 0.000 0.297 104 F C 2.017 177.720 175.800 -0.162 0.000 1.121 104 F CA 2.033 59.923 58.000 -0.182 0.000 1.199 104 F CB -0.398 38.552 39.000 -0.084 0.000 0.968 104 F HN -0.034 nan 8.300 nan 0.000 0.478 105 L N -0.123 121.270 121.223 0.283 0.000 2.141 105 L HA -0.202 4.140 4.340 0.004 0.000 0.209 105 L C 2.014 178.913 176.870 0.048 0.000 1.094 105 L CA 1.503 56.480 54.840 0.228 0.000 0.763 105 L CB -1.194 41.059 42.059 0.324 0.000 0.908 105 L HN 0.262 nan 8.230 nan 0.000 0.437 106 N N 0.701 119.388 118.700 -0.023 0.000 2.205 106 N HA -0.178 4.564 4.740 0.004 0.000 0.186 106 N C 1.728 177.172 175.510 -0.110 0.000 1.015 106 N CA 1.082 54.092 53.050 -0.067 0.000 0.862 106 N CB -0.013 38.422 38.487 -0.087 0.000 0.986 106 N HN 0.273 nan 8.380 nan 0.000 0.429 107 L N -2.136 118.916 121.223 -0.285 0.000 2.529 107 L HA 0.105 4.448 4.340 0.004 0.000 0.223 107 L C 1.369 178.150 176.870 -0.149 0.000 1.113 107 L CA 0.647 55.322 54.840 -0.276 0.000 0.861 107 L CB 0.231 41.888 42.059 -0.670 0.000 1.012 107 L HN 0.186 nan 8.230 nan 0.000 0.461 108 T N -1.744 112.729 114.554 -0.135 0.000 2.993 108 T HA 0.178 4.530 4.350 0.004 0.000 0.260 108 T C 0.417 175.123 174.700 0.011 0.000 0.939 108 T CA -0.046 61.995 62.100 -0.098 0.000 0.886 108 T CB 0.532 69.276 68.868 -0.207 0.000 1.209 108 T HN -0.197 nan 8.240 nan 0.000 0.518 109 V N 3.561 123.493 119.914 0.031 0.000 2.530 109 V HA 0.281 4.403 4.120 0.004 0.000 0.282 109 V C 0.842 176.958 176.094 0.037 0.000 1.048 109 V CA -0.153 62.174 62.300 0.045 0.000 0.997 109 V CB 1.410 33.264 31.823 0.051 0.000 0.987 109 V HN 0.166 nan 8.190 nan 0.000 0.477 110 K N 2.062 122.479 120.400 0.029 0.000 2.404 110 K HA 0.186 4.509 4.320 0.004 0.000 0.194 110 K C 0.796 177.407 176.600 0.019 0.000 1.023 110 K CA 0.225 56.525 56.287 0.020 0.000 1.094 110 K CB 0.334 32.842 32.500 0.013 0.000 0.841 110 K HN 0.554 nan 8.250 nan 0.000 0.523 111 S N 0.191 115.904 115.700 0.022 0.000 2.722 111 S HA 0.215 4.688 4.470 0.004 0.000 0.292 111 S C 0.247 174.862 174.600 0.025 0.000 1.135 111 S CA -0.491 57.719 58.200 0.017 0.000 1.003 111 S CB 1.484 64.689 63.200 0.009 0.000 1.067 111 S HN 0.029 nan 8.310 nan 0.000 0.546 112 D N 0.472 120.882 120.400 0.017 0.000 2.366 112 D HA 0.246 4.888 4.640 0.004 0.000 0.205 112 D C 0.019 176.323 176.300 0.005 0.000 1.022 112 D CA 0.372 54.385 54.000 0.021 0.000 0.868 112 D CB 0.260 41.068 40.800 0.013 0.000 0.953 112 D HN 0.410 nan 8.370 nan 0.000 0.514 113 K N 1.107 121.506 120.400 -0.001 0.000 2.319 113 K HA 0.182 4.505 4.320 0.004 0.000 0.265 113 K C -2.461 174.130 176.600 -0.015 0.000 1.000 113 K CA -1.287 54.994 56.287 -0.010 0.000 0.943 113 K CB 0.309 32.801 32.500 -0.012 0.000 0.950 113 K HN -0.040 nan 8.250 nan 0.000 0.485 114 P HA 0.048 nan 4.420 nan 0.000 0.276 114 P C -1.030 176.249 177.300 -0.035 0.000 1.253 114 P CA -0.218 62.869 63.100 -0.023 0.000 0.766 114 P CB 0.624 32.316 31.700 -0.012 0.000 0.845 115 V N 5.525 125.418 119.914 -0.035 0.000 2.370 115 V HA 0.323 4.446 4.120 0.004 0.000 0.279 115 V C 0.164 176.227 176.094 -0.052 0.000 1.029 115 V CA -0.437 61.825 62.300 -0.064 0.000 0.870 115 V CB 1.715 33.516 31.823 -0.038 0.000 0.984 115 V HN 0.230 nan 8.190 nan 0.000 0.451 116 V N 5.435 125.281 119.914 -0.114 0.000 2.525 116 V HA 0.474 4.596 4.120 0.004 0.000 0.299 116 V C -0.681 175.338 176.094 -0.124 0.000 1.034 116 V CA -0.605 61.665 62.300 -0.051 0.000 0.863 116 V CB 1.640 33.445 31.823 -0.030 0.000 0.999 116 V HN 0.633 nan 8.190 nan 0.000 0.423 117 F N 3.457 123.372 119.950 -0.058 0.000 2.410 117 F HA 0.630 5.159 4.527 0.003 0.000 0.348 117 F C 0.266 176.016 175.800 -0.082 0.000 1.106 117 F CA -0.085 57.870 58.000 -0.076 0.000 1.163 117 F CB 1.771 40.688 39.000 -0.139 0.000 1.129 117 F HN 0.341 nan 8.300 nan 0.000 0.516 118 V N 3.404 123.380 119.914 0.102 0.000 2.769 118 V HA 0.961 5.083 4.120 0.004 0.000 0.312 118 V C -0.957 175.181 176.094 0.074 0.000 1.061 118 V CA -0.368 61.960 62.300 0.047 0.000 0.931 118 V CB 1.641 33.474 31.823 0.017 0.000 1.010 118 V HN 0.961 nan 8.190 nan 0.000 0.433 119 A N 4.108 126.947 122.820 0.032 0.000 2.581 119 A HA 1.057 5.379 4.320 0.004 0.000 0.290 119 A C -0.978 176.643 177.584 0.063 0.000 1.119 119 A CA -0.211 51.863 52.037 0.062 0.000 0.670 119 A CB 1.572 20.608 19.000 0.060 0.000 1.280 119 A HN 2.294 nan 8.150 nan 0.000 0.425 120 A N -0.266 122.609 122.820 0.092 0.000 2.574 120 A HA 0.617 4.939 4.320 0.004 0.000 0.297 120 A C 0.075 177.724 177.584 0.109 0.000 1.062 120 A CA -0.426 51.666 52.037 0.092 0.000 0.686 120 A CB 0.928 19.967 19.000 0.065 0.000 1.285 120 A HN 0.743 nan 8.150 nan 0.000 0.403 121 M N 0.292 119.957 119.600 0.109 0.000 2.394 121 M HA 0.122 4.604 4.480 0.004 0.000 0.266 121 M C 0.759 177.096 176.300 0.063 0.000 1.098 121 M CA 1.204 56.562 55.300 0.097 0.000 1.149 121 M CB -0.619 32.038 32.600 0.095 0.000 1.369 121 M HN 0.700 nan 8.290 nan 0.000 0.450 122 R N 1.102 121.634 120.500 0.053 0.000 2.407 122 R HA 0.349 4.691 4.340 0.004 0.000 0.303 122 R C -2.272 174.048 176.300 0.034 0.000 0.981 122 R CA -1.681 54.441 56.100 0.037 0.000 0.905 122 R CB 0.698 31.016 30.300 0.030 0.000 1.099 122 R HN 0.004 nan 8.270 nan 0.000 0.459 123 P HA -0.009 nan 4.420 nan 0.000 0.272 123 P C 0.032 177.344 177.300 0.020 0.000 1.230 123 P CA -0.008 63.106 63.100 0.023 0.000 0.788 123 P CB 0.813 32.523 31.700 0.017 0.000 0.949 124 A N 2.238 125.069 122.820 0.018 0.000 1.997 124 A HA -0.157 4.165 4.320 0.004 0.000 0.221 124 A C 1.433 179.023 177.584 0.011 0.000 1.172 124 A CA 2.155 54.201 52.037 0.015 0.000 0.645 124 A CB -1.733 17.275 19.000 0.013 0.000 0.813 124 A HN 0.643 nan 8.150 nan 0.000 0.454 125 T N -0.604 113.956 114.554 0.010 0.000 3.251 125 T HA 0.593 4.945 4.350 0.004 0.000 0.259 125 T C 0.266 174.971 174.700 0.007 0.000 0.998 125 T CA 0.310 62.414 62.100 0.007 0.000 0.905 125 T CB -0.118 68.753 68.868 0.005 0.000 1.067 125 T HN 0.571 nan 8.240 nan 0.000 0.569 126 A N 1.461 124.286 122.820 0.009 0.000 2.306 126 A HA 0.771 5.094 4.320 0.004 0.000 0.330 126 A C 0.094 177.683 177.584 0.008 0.000 1.146 126 A CA -1.039 51.004 52.037 0.009 0.000 0.827 126 A CB 0.540 19.548 19.000 0.013 0.000 1.178 126 A HN 0.664 nan 8.150 nan 0.000 0.490 127 I N 0.773 121.347 120.570 0.006 0.000 2.517 127 I HA 0.242 4.415 4.170 0.004 0.000 0.285 127 I C 0.071 176.192 176.117 0.006 0.000 1.106 127 I CA 0.706 62.009 61.300 0.005 0.000 1.402 127 I CB 0.036 38.038 38.000 0.003 0.000 1.399 127 I HN 0.763 nan 8.210 nan 0.000 0.535 128 S N 4.275 119.978 115.700 0.004 0.000 3.783 128 S HA -0.175 4.297 4.470 0.004 0.000 0.360 128 S C 0.269 174.875 174.600 0.011 0.000 1.006 128 S CA 0.471 58.674 58.200 0.005 0.000 1.115 128 S CB -1.551 61.652 63.200 0.005 0.000 0.893 128 S HN 1.114 nan 8.310 nan 0.000 0.475 129 A N 1.366 124.193 122.820 0.011 0.000 2.488 129 A HA 0.405 4.727 4.320 0.004 0.000 0.249 129 A C 1.248 178.845 177.584 0.021 0.000 1.083 129 A CA 0.166 52.214 52.037 0.018 0.000 0.768 129 A CB 0.272 19.282 19.000 0.017 0.000 1.017 129 A HN 0.562 nan 8.150 nan 0.000 0.496 130 D N 2.917 123.335 120.400 0.030 0.000 2.323 130 D HA -0.046 4.596 4.640 0.004 0.000 0.209 130 D C 1.508 177.831 176.300 0.038 0.000 0.973 130 D CA 1.050 55.071 54.000 0.034 0.000 0.874 130 D CB -0.710 40.118 40.800 0.046 0.000 0.930 130 D HN 0.556 nan 8.370 nan 0.000 0.521 131 G N 2.176 110.999 108.800 0.038 0.000 2.491 131 G HA2 -0.231 3.732 3.960 0.004 0.000 0.218 131 G HA3 -0.231 3.732 3.960 0.004 0.000 0.218 131 G C -0.540 174.385 174.900 0.041 0.000 1.180 131 G CA 0.853 45.977 45.100 0.040 0.000 0.774 131 G HN 0.332 nan 8.290 nan 0.000 0.562 132 P HA -0.154 nan 4.420 nan 0.000 0.215 132 P C 2.003 179.338 177.300 0.059 0.000 1.157 132 P CA 1.552 64.674 63.100 0.037 0.000 0.874 132 P CB -0.105 31.604 31.700 0.014 0.000 0.790 133 M N -0.907 118.720 119.600 0.045 0.000 2.156 133 M HA -0.073 4.409 4.480 0.004 0.000 0.264 133 M C 1.494 177.858 176.300 0.108 0.000 1.067 133 M CA 1.733 57.075 55.300 0.069 0.000 1.131 133 M CB -1.134 31.483 32.600 0.028 0.000 1.368 133 M HN -0.236 nan 8.290 nan 0.000 0.416 134 N N 0.408 119.150 118.700 0.069 0.000 2.069 134 N HA -0.171 4.571 4.740 0.004 0.000 0.191 134 N C 1.640 177.184 175.510 0.058 0.000 1.031 134 N CA 1.521 54.604 53.050 0.054 0.000 0.852 134 N CB -0.807 37.703 38.487 0.040 0.000 1.018 134 N HN 0.324 nan 8.380 nan 0.000 0.423 135 L N 0.168 121.431 121.223 0.066 0.000 2.042 135 L HA -0.155 4.188 4.340 0.004 0.000 0.210 135 L C 2.140 179.049 176.870 0.065 0.000 1.076 135 L CA 1.515 56.388 54.840 0.054 0.000 0.749 135 L CB -1.011 41.081 42.059 0.055 0.000 0.893 135 L HN 0.214 nan 8.230 nan 0.000 0.432 136 Y N -0.091 120.202 120.300 -0.011 0.000 2.114 136 Y HA -0.126 4.426 4.550 0.004 0.000 0.284 136 Y C 2.309 178.198 175.900 -0.018 0.000 1.143 136 Y CA 1.981 60.072 58.100 -0.014 0.000 1.135 136 Y CB -0.864 37.588 38.460 -0.013 0.000 0.980 136 Y HN 0.189 nan 8.280 nan 0.000 0.499 137 G N -0.075 108.772 108.800 0.079 0.000 2.440 137 G HA2 -0.324 3.638 3.960 0.004 0.000 0.218 137 G HA3 -0.324 3.638 3.960 0.004 0.000 0.218 137 G C 1.798 176.643 174.900 -0.092 0.000 1.154 137 G CA 1.162 46.248 45.100 -0.023 0.000 0.767 137 G HN 0.635 nan 8.290 nan 0.000 0.552 138 A N -0.151 122.636 122.820 -0.055 0.000 1.933 138 A HA 0.125 4.447 4.320 0.004 0.000 0.218 138 A C 2.583 180.115 177.584 -0.087 0.000 1.175 138 A CA 1.787 53.791 52.037 -0.054 0.000 0.628 138 A CB -0.469 18.512 19.000 -0.031 0.000 0.814 138 A HN 0.270 nan 8.150 nan 0.000 0.444 139 V N -0.035 119.804 119.914 -0.125 0.000 2.453 139 V HA -0.196 3.927 4.120 0.004 0.000 0.247 139 V C 2.487 178.473 176.094 -0.180 0.000 1.048 139 V CA 2.204 64.420 62.300 -0.139 0.000 1.049 139 V CB -0.533 31.208 31.823 -0.137 0.000 0.672 139 V HN 0.701 nan 8.190 nan 0.000 0.457 140 K N 0.091 120.322 120.400 -0.282 0.000 2.026 140 K HA -0.159 4.163 4.320 0.004 0.000 0.208 140 K C 2.103 178.613 176.600 -0.150 0.000 1.048 140 K CA 1.712 57.833 56.287 -0.278 0.000 0.929 140 K CB -0.275 31.984 32.500 -0.403 0.000 0.713 140 K HN 0.252 nan 8.250 nan 0.000 0.439 141 V N 1.375 121.220 119.914 -0.116 0.000 2.255 141 V HA -0.288 3.834 4.120 0.004 0.000 0.247 141 V C 2.442 178.530 176.094 -0.011 0.000 1.051 141 V CA 2.135 64.411 62.300 -0.040 0.000 1.018 141 V CB -0.759 31.057 31.823 -0.013 0.000 0.641 141 V HN 0.565 nan 8.190 nan 0.000 0.445 142 A N -0.324 122.472 122.820 -0.039 0.000 1.978 142 A HA -0.109 4.213 4.320 0.004 0.000 0.220 142 A C 2.281 179.843 177.584 -0.036 0.000 1.170 142 A CA 2.026 54.041 52.037 -0.036 0.000 0.636 142 A CB -0.641 18.326 19.000 -0.055 0.000 0.810 142 A HN 0.624 nan 8.150 nan 0.000 0.448 143 A N -0.950 121.837 122.820 -0.055 0.000 2.167 143 A HA 0.083 4.405 4.320 0.004 0.000 0.214 143 A C 0.804 178.369 177.584 -0.033 0.000 1.151 143 A CA 0.528 52.535 52.037 -0.050 0.000 0.735 143 A CB -0.235 18.722 19.000 -0.072 0.000 0.802 143 A HN 0.391 nan 8.150 nan 0.000 0.467 144 D N 0.072 120.461 120.400 -0.018 0.000 2.348 144 D HA 0.221 4.864 4.640 0.004 0.000 0.253 144 D C 0.805 177.118 176.300 0.021 0.000 1.161 144 D CA 0.113 54.118 54.000 0.009 0.000 0.876 144 D CB 1.016 41.841 40.800 0.042 0.000 1.160 144 D HN 0.231 nan 8.370 nan 0.000 0.459 145 K N 2.377 122.784 120.400 0.013 0.000 2.155 145 K HA -0.104 4.218 4.320 0.004 0.000 0.203 145 K C 1.386 177.993 176.600 0.013 0.000 1.052 145 K CA 0.417 56.709 56.287 0.007 0.000 0.948 145 K CB 0.076 32.577 32.500 0.000 0.000 0.728 145 K HN 0.234 nan 8.250 nan 0.000 0.448 146 N N 0.587 119.308 118.700 0.035 0.000 2.585 146 N HA -0.069 4.674 4.740 0.004 0.000 0.188 146 N C 0.930 176.444 175.510 0.006 0.000 1.102 146 N CA 0.688 53.762 53.050 0.041 0.000 0.920 146 N CB 0.045 38.592 38.487 0.100 0.000 0.963 146 N HN -0.057 nan 8.380 nan 0.000 0.447 147 S N -0.496 115.232 115.700 0.046 0.000 2.562 147 S HA 0.170 4.643 4.470 0.004 0.000 0.221 147 S C 0.418 174.972 174.600 -0.078 0.000 0.975 147 S CA -0.053 58.149 58.200 0.004 0.000 0.918 147 S CB 0.163 63.435 63.200 0.120 0.000 0.772 147 S HN 0.327 nan 8.310 nan 0.000 0.531 148 R N 0.078 120.544 120.500 -0.057 0.000 2.637 148 R HA 0.421 4.763 4.340 0.004 0.000 0.269 148 R C 1.346 177.613 176.300 -0.055 0.000 1.089 148 R CA 0.477 56.551 56.100 -0.044 0.000 1.177 148 R CB 0.034 30.321 30.300 -0.022 0.000 1.091 148 R HN 0.169 nan 8.270 nan 0.000 0.540 149 G N 0.762 109.554 108.800 -0.013 0.000 2.168 149 G HA2 -0.338 3.624 3.960 0.004 0.000 0.257 149 G HA3 -0.338 3.624 3.960 0.004 0.000 0.257 149 G C 0.653 175.584 174.900 0.051 0.000 0.997 149 G CA 0.529 45.660 45.100 0.050 0.000 0.708 149 G HN 0.639 nan 8.290 nan 0.000 0.520 150 R N -0.107 120.332 120.500 -0.102 0.000 2.397 150 R HA 0.445 4.788 4.340 0.004 0.000 0.241 150 R C 1.460 177.493 176.300 -0.446 0.000 0.914 150 R CA 0.534 56.513 56.100 -0.202 0.000 1.071 150 R CB 0.516 30.671 30.300 -0.242 0.000 1.116 150 R HN 1.441 nan 8.270 nan 0.000 0.524 151 G N 0.880 109.281 108.800 -0.665 0.000 2.757 151 G HA2 -0.241 3.722 3.960 0.004 0.000 0.638 151 G HA3 -0.241 3.722 3.960 0.004 0.000 0.638 151 G C -0.366 174.377 174.900 -0.263 0.000 1.344 151 G CA -0.792 43.851 45.100 -0.762 0.000 0.855 151 G HN -0.005 nan 8.290 nan 0.000 0.537 152 V N 0.892 120.724 119.914 -0.137 0.000 2.715 152 V HA 0.443 4.565 4.120 0.004 0.000 0.299 152 V C 1.198 177.307 176.094 0.024 0.000 1.054 152 V CA 0.141 62.441 62.300 0.001 0.000 1.077 152 V CB 0.990 32.871 31.823 0.097 0.000 0.972 152 V HN 0.646 nan 8.190 nan 0.000 0.484 153 L N 4.560 125.826 121.223 0.073 0.000 2.334 153 L HA 0.676 5.018 4.340 0.004 0.000 0.273 153 L C -0.736 176.202 176.870 0.113 0.000 1.013 153 L CA -0.843 54.046 54.840 0.082 0.000 0.816 153 L CB 2.011 44.118 42.059 0.080 0.000 1.278 153 L HN 0.307 nan 8.230 nan 0.000 0.431 154 V N 2.977 122.941 119.914 0.083 0.000 2.443 154 V HA 0.368 4.490 4.120 0.004 0.000 0.293 154 V C -0.316 175.784 176.094 0.011 0.000 1.021 154 V CA -0.558 61.760 62.300 0.030 0.000 0.848 154 V CB 2.091 33.883 31.823 -0.052 0.000 0.998 154 V HN 0.424 nan 8.190 nan 0.000 0.424 155 V N 7.141 127.048 119.914 -0.011 0.000 2.378 155 V HA 0.687 4.809 4.120 0.004 0.000 0.288 155 V C -0.537 175.530 176.094 -0.045 0.000 1.016 155 V CA -0.328 61.963 62.300 -0.016 0.000 0.840 155 V CB 1.374 33.194 31.823 -0.004 0.000 0.994 155 V HN 0.671 nan 8.190 nan 0.000 0.431 156 L N 3.173 124.372 121.223 -0.040 0.000 2.622 156 L HA 0.573 4.915 4.340 0.004 0.000 0.258 156 L C 0.277 177.149 176.870 0.003 0.000 0.996 156 L CA -0.598 54.236 54.840 -0.011 0.000 0.858 156 L CB 1.560 43.614 42.059 -0.008 0.000 1.449 156 L HN 0.518 nan 8.230 nan 0.000 0.411 157 N N 1.520 120.232 118.700 0.019 0.000 2.721 157 N HA -0.232 4.511 4.740 0.004 0.000 0.249 157 N C -0.219 175.259 175.510 -0.052 0.000 1.072 157 N CA 1.285 54.338 53.050 0.005 0.000 0.710 157 N CB -0.761 37.749 38.487 0.039 0.000 0.993 157 N HN 0.816 nan 8.380 nan 0.000 0.547 158 D N -3.134 117.238 120.400 -0.048 0.000 3.006 158 D HA -0.199 4.444 4.640 0.004 0.000 0.205 158 D C -0.601 175.613 176.300 -0.145 0.000 1.075 158 D CA 1.185 55.145 54.000 -0.068 0.000 1.000 158 D CB -0.663 40.103 40.800 -0.056 0.000 1.097 158 D HN 0.567 nan 8.370 nan 0.000 0.426 159 R N 0.362 120.741 120.500 -0.201 0.000 2.637 159 R HA 0.712 5.054 4.340 0.004 0.000 0.291 159 R C 0.317 176.563 176.300 -0.089 0.000 0.963 159 R CA -0.711 55.193 56.100 -0.327 0.000 0.901 159 R CB 1.105 30.888 30.300 -0.862 0.000 1.160 159 R HN 0.055 nan 8.270 nan 0.000 0.457 160 I N 1.216 121.794 120.570 0.014 0.000 2.371 160 I HA 0.345 4.517 4.170 0.004 0.000 0.282 160 I C 0.648 176.916 176.117 0.252 0.000 1.031 160 I CA -0.516 60.858 61.300 0.124 0.000 1.180 160 I CB 1.850 39.933 38.000 0.138 0.000 1.336 160 I HN 0.602 nan 8.210 nan 0.000 0.467 161 G N 3.124 112.077 108.800 0.254 0.000 2.410 161 G HA2 0.440 4.402 3.960 0.004 0.000 0.330 161 G HA3 0.440 4.402 3.960 0.004 0.000 0.330 161 G C -0.536 174.470 174.900 0.176 0.000 1.142 161 G CA -0.429 44.844 45.100 0.289 0.000 0.902 161 G HN 0.471 nan 8.290 nan 0.000 0.491 162 S N 0.124 115.924 115.700 0.166 0.000 2.565 162 S HA 0.408 4.881 4.470 0.004 0.000 0.276 162 S C 1.711 176.312 174.600 0.002 0.000 1.326 162 S CA 0.216 58.446 58.200 0.050 0.000 1.045 162 S CB 1.059 64.251 63.200 -0.014 0.000 0.918 162 S HN 1.119 nan 8.310 nan 0.000 0.505 163 A N 4.488 127.297 122.820 -0.017 0.000 2.024 163 A HA -0.096 4.226 4.320 0.004 0.000 0.220 163 A C 2.065 179.655 177.584 0.010 0.000 1.164 163 A CA 1.813 53.860 52.037 0.016 0.000 0.643 163 A CB -0.582 18.450 19.000 0.054 0.000 0.806 163 A HN 0.862 nan 8.150 nan 0.000 0.451 164 R N -1.315 119.095 120.500 -0.151 0.000 2.189 164 R HA 0.081 4.423 4.340 0.004 0.000 0.218 164 R C 1.002 177.003 176.300 -0.498 0.000 1.074 164 R CA 1.609 57.469 56.100 -0.400 0.000 0.991 164 R CB -0.491 29.447 30.300 -0.603 0.000 0.883 164 R HN 0.564 nan 8.270 nan 0.000 0.457 165 F N -1.534 118.412 119.950 -0.007 0.000 2.619 165 F HA 0.360 4.889 4.527 0.003 0.000 0.281 165 F C 0.641 176.434 175.800 -0.012 0.000 1.065 165 F CA -0.896 57.090 58.000 -0.025 0.000 1.304 165 F CB 0.388 39.378 39.000 -0.018 0.000 1.059 165 F HN -0.198 nan 8.300 nan 0.000 0.648 166 I N 2.370 123.056 120.570 0.194 0.000 2.496 166 I HA 0.119 4.291 4.170 0.004 0.000 0.285 166 I C 0.392 176.632 176.117 0.206 0.000 1.080 166 I CA 0.437 61.854 61.300 0.196 0.000 1.404 166 I CB 0.619 38.749 38.000 0.217 0.000 1.403 166 I HN 0.136 nan 8.210 nan 0.000 0.539 167 S N 6.408 122.245 115.700 0.229 0.000 2.651 167 S HA 0.435 4.907 4.470 0.004 0.000 0.279 167 S C -0.654 173.935 174.600 -0.017 0.000 1.148 167 S CA -1.049 57.262 58.200 0.184 0.000 0.837 167 S CB 2.096 65.327 63.200 0.052 0.000 1.138 167 S HN 0.548 nan 8.310 nan 0.000 0.478 168 K N 1.082 121.285 120.400 -0.328 0.000 2.338 168 K HA 0.257 4.580 4.320 0.004 0.000 0.290 168 K C 1.041 177.436 176.600 -0.341 0.000 1.069 168 K CA 0.447 56.261 56.287 -0.789 0.000 0.941 168 K CB 0.156 32.276 32.500 -0.634 0.000 1.023 168 K HN 0.821 nan 8.250 nan 0.000 0.477 169 T N 0.522 114.905 114.554 -0.285 0.000 3.014 169 T HA 0.074 4.426 4.350 0.004 0.000 0.250 169 T C 0.421 175.052 174.700 -0.115 0.000 1.060 169 T CA -0.215 61.800 62.100 -0.140 0.000 1.040 169 T CB 0.103 68.922 68.868 -0.082 0.000 0.971 169 T HN 0.427 nan 8.240 nan 0.000 0.497 170 N N 0.072 118.686 118.700 -0.143 0.000 2.284 170 N HA 0.577 5.319 4.740 0.004 0.000 0.300 170 N C 1.046 176.491 175.510 -0.108 0.000 1.047 170 N CA 0.146 53.138 53.050 -0.096 0.000 0.821 170 N CB 2.179 40.629 38.487 -0.061 0.000 1.337 170 N HN 0.122 nan 8.380 nan 0.000 0.482 171 A N 2.130 124.905 122.820 -0.074 0.000 1.933 171 A HA -0.059 4.264 4.320 0.004 0.000 0.218 171 A C 1.280 178.836 177.584 -0.047 0.000 1.175 171 A CA 1.740 53.739 52.037 -0.062 0.000 0.628 171 A CB -0.051 18.921 19.000 -0.046 0.000 0.814 171 A HN 0.618 nan 8.150 nan 0.000 0.444 172 S N -1.425 114.254 115.700 -0.034 0.000 2.787 172 S HA 0.137 4.609 4.470 0.004 0.000 0.255 172 S C 0.412 175.012 174.600 -0.001 0.000 1.051 172 S CA 0.207 58.399 58.200 -0.013 0.000 1.124 172 S CB 0.367 63.561 63.200 -0.009 0.000 1.104 172 S HN 0.756 nan 8.310 nan 0.000 0.623 173 T N 0.071 114.621 114.554 -0.007 0.000 2.918 173 T HA 0.554 4.906 4.350 0.004 0.000 0.283 173 T C 1.220 175.944 174.700 0.039 0.000 1.001 173 T CA -0.727 61.380 62.100 0.012 0.000 1.041 173 T CB 0.800 69.673 68.868 0.008 0.000 1.028 173 T HN 0.021 nan 8.240 nan 0.000 0.511 174 L N 0.746 122.000 121.223 0.051 0.000 2.201 174 L HA 0.005 4.347 4.340 0.004 0.000 0.212 174 L C 1.848 178.782 176.870 0.107 0.000 1.105 174 L CA 1.131 56.018 54.840 0.078 0.000 0.775 174 L CB -0.419 41.675 42.059 0.059 0.000 0.913 174 L HN 0.807 nan 8.230 nan 0.000 0.440 175 D N -1.987 118.466 120.400 0.087 0.000 2.395 175 D HA -0.035 4.607 4.640 0.004 0.000 0.226 175 D C 1.372 177.743 176.300 0.119 0.000 1.146 175 D CA 0.155 54.223 54.000 0.113 0.000 0.830 175 D CB -0.134 40.718 40.800 0.086 0.000 0.958 175 D HN 0.064 nan 8.370 nan 0.000 0.501 176 T N 0.361 114.955 114.554 0.066 0.000 2.653 176 T HA -0.167 4.185 4.350 0.004 0.000 0.268 176 T C 0.537 175.159 174.700 -0.130 0.000 1.035 176 T CA 0.850 62.888 62.100 -0.104 0.000 1.154 176 T CB -0.480 68.185 68.868 -0.339 0.000 0.862 176 T HN 0.205 nan 8.240 nan 0.000 0.441 177 F N 2.577 122.590 119.950 0.105 0.000 2.466 177 F HA 0.355 4.884 4.527 0.004 0.000 0.363 177 F C 0.812 176.738 175.800 0.211 0.000 1.109 177 F CA -0.092 57.988 58.000 0.132 0.000 1.161 177 F CB 0.212 39.294 39.000 0.136 0.000 1.117 177 F HN -0.109 nan 8.300 nan 0.000 0.539 178 K N 2.153 122.684 120.400 0.218 0.000 2.509 178 K HA 0.875 5.198 4.320 0.004 0.000 0.266 178 K C -1.279 175.296 176.600 -0.042 0.000 0.987 178 K CA -1.393 54.922 56.287 0.046 0.000 0.868 178 K CB 2.483 34.996 32.500 0.022 0.000 1.421 178 K HN 0.389 nan 8.250 nan 0.000 0.444 179 A N 2.041 124.745 122.820 -0.194 0.000 3.007 179 A HA 0.360 4.682 4.320 0.004 0.000 0.314 179 A C -2.410 175.060 177.584 -0.189 0.000 1.153 179 A CA -1.196 50.764 52.037 -0.129 0.000 0.780 179 A CB 0.483 19.442 19.000 -0.068 0.000 1.258 179 A HN 0.370 nan 8.150 nan 0.000 0.460 180 P HA -0.222 nan 4.420 nan 0.000 0.216 180 P C 1.218 178.438 177.300 -0.134 0.000 1.157 180 P CA 1.521 64.551 63.100 -0.116 0.000 0.880 180 P CB 0.390 32.045 31.700 -0.074 0.000 0.791 181 E N -0.908 119.203 120.200 -0.148 0.000 2.285 181 E HA -0.102 4.250 4.350 0.004 0.000 0.194 181 E C 0.990 177.441 176.600 -0.249 0.000 0.997 181 E CA 0.995 57.293 56.400 -0.170 0.000 0.845 181 E CB -0.093 29.513 29.700 -0.158 0.000 0.782 181 E HN 0.430 nan 8.360 nan 0.000 0.491 182 E N -0.879 119.128 120.200 -0.323 0.000 2.641 182 E HA 0.281 4.634 4.350 0.004 0.000 0.224 182 E C 0.678 177.133 176.600 -0.242 0.000 0.951 182 E CA 0.377 56.518 56.400 -0.433 0.000 1.102 182 E CB 1.081 30.138 29.700 -1.071 0.000 1.091 182 E HN 0.175 nan 8.360 nan 0.000 0.507 183 G N 0.722 109.380 108.800 -0.237 0.000 2.601 183 G HA2 -0.313 3.649 3.960 0.004 0.000 0.261 183 G HA3 -0.313 3.649 3.960 0.004 0.000 0.261 183 G C -0.732 173.988 174.900 -0.300 0.000 1.289 183 G CA -0.196 44.754 45.100 -0.251 0.000 0.920 183 G HN 0.175 nan 8.290 nan 0.000 0.571 184 Y N -0.457 119.897 120.300 0.090 0.000 2.446 184 Y HA 0.580 5.132 4.550 0.003 0.000 0.338 184 Y C 1.692 177.679 175.900 0.145 0.000 1.055 184 Y CA -0.879 57.295 58.100 0.123 0.000 1.101 184 Y CB 1.510 40.031 38.460 0.102 0.000 1.221 184 Y HN 0.393 nan 8.280 nan 0.000 0.460 185 L N 1.605 123.029 121.223 0.335 0.000 2.079 185 L HA -0.013 4.330 4.340 0.004 0.000 0.210 185 L C 1.147 178.241 176.870 0.373 0.000 1.081 185 L CA 1.503 56.528 54.840 0.308 0.000 0.752 185 L CB -0.495 41.732 42.059 0.280 0.000 0.896 185 L HN 0.895 nan 8.230 nan 0.000 0.433 186 G N -1.891 107.106 108.800 0.329 0.000 2.490 186 G HA2 0.493 4.455 3.960 0.004 0.000 0.308 186 G HA3 0.493 4.455 3.960 0.004 0.000 0.308 186 G C -1.961 172.971 174.900 0.053 0.000 1.286 186 G CA -0.355 44.859 45.100 0.190 0.000 0.825 186 G HN -0.277 nan 8.290 nan 0.000 0.479 187 V N -0.029 119.866 119.914 -0.033 0.000 2.932 187 V HA 0.558 4.680 4.120 0.004 0.000 0.307 187 V C -1.115 174.984 176.094 0.009 0.000 1.147 187 V CA -0.560 61.724 62.300 -0.027 0.000 0.951 187 V CB 2.054 33.873 31.823 -0.006 0.000 1.031 187 V HN 0.667 nan 8.190 nan 0.000 0.426 188 I N 5.820 126.388 120.570 -0.003 0.000 2.382 188 I HA 0.563 4.735 4.170 0.004 0.000 0.285 188 I C -1.002 175.160 176.117 0.076 0.000 1.007 188 I CA -0.318 60.998 61.300 0.027 0.000 1.142 188 I CB 1.312 39.306 38.000 -0.010 0.000 1.289 188 I HN 0.227 nan 8.210 nan 0.000 0.453 189 I N 4.724 125.395 120.570 0.168 0.000 2.534 189 I HA 0.341 4.514 4.170 0.004 0.000 0.288 189 I C 0.854 177.072 176.117 0.169 0.000 1.077 189 I CA -0.521 60.865 61.300 0.144 0.000 1.051 189 I CB 1.535 39.596 38.000 0.103 0.000 1.234 189 I HN 0.820 nan 8.210 nan 0.000 0.425 190 G N 4.778 113.635 108.800 0.095 0.000 2.305 190 G HA2 -0.281 3.681 3.960 0.004 0.000 0.287 190 G HA3 -0.281 3.681 3.960 0.004 0.000 0.287 190 G C 0.471 175.415 174.900 0.073 0.000 1.036 190 G CA 0.849 45.995 45.100 0.077 0.000 0.887 190 G HN 0.926 nan 8.290 nan 0.000 0.505 191 D N -1.679 118.771 120.400 0.084 0.000 2.723 191 D HA -0.155 4.487 4.640 0.004 0.000 0.236 191 D C 0.304 176.617 176.300 0.021 0.000 1.138 191 D CA 1.850 55.909 54.000 0.099 0.000 0.676 191 D CB -0.498 40.364 40.800 0.103 0.000 1.069 191 D HN 0.692 nan 8.370 nan 0.000 0.430 192 K N 0.296 120.680 120.400 -0.026 0.000 2.498 192 K HA 0.475 4.797 4.320 0.004 0.000 0.254 192 K C 0.145 176.567 176.600 -0.296 0.000 0.933 192 K CA -0.786 55.374 56.287 -0.211 0.000 0.806 192 K CB 1.630 33.919 32.500 -0.351 0.000 1.301 192 K HN 0.087 nan 8.250 nan 0.000 0.432 193 I N 2.286 122.630 120.570 -0.377 0.000 2.396 193 I HA 0.227 4.399 4.170 0.004 0.000 0.292 193 I C -0.657 175.133 176.117 -0.545 0.000 0.999 193 I CA -0.579 60.485 61.300 -0.394 0.000 1.310 193 I CB 0.438 38.215 38.000 -0.371 0.000 1.404 193 I HN 0.420 nan 8.210 nan 0.000 0.496 194 Y N 5.695 125.828 120.300 -0.277 0.000 2.646 194 Y HA 0.360 4.912 4.550 0.003 0.000 0.334 194 Y C -0.653 175.144 175.900 -0.172 0.000 1.004 194 Y CA -0.607 57.398 58.100 -0.158 0.000 1.301 194 Y CB 0.691 39.105 38.460 -0.077 0.000 1.093 194 Y HN 0.379 nan 8.280 nan 0.000 0.530 195 Y N 2.436 122.817 120.300 0.136 0.000 2.319 195 Y HA 0.125 4.677 4.550 0.003 0.000 0.328 195 Y C 1.195 177.166 175.900 0.118 0.000 1.133 195 Y CA 0.348 58.514 58.100 0.109 0.000 1.265 195 Y CB 1.078 39.579 38.460 0.067 0.000 1.218 195 Y HN 0.610 nan 8.280 nan 0.000 0.508 196 Q N 0.694 120.672 119.800 0.296 0.000 2.313 196 Q HA 0.157 4.499 4.340 0.004 0.000 0.263 196 Q C -0.202 175.894 176.000 0.159 0.000 0.820 196 Q CA 0.274 56.192 55.803 0.192 0.000 0.974 196 Q CB 1.534 30.366 28.738 0.157 0.000 1.156 196 Q HN 0.590 nan 8.270 nan 0.000 0.517 197 T N 0.466 115.128 114.554 0.180 0.000 2.956 197 T HA 0.488 4.840 4.350 0.004 0.000 0.312 197 T C -1.604 173.172 174.700 0.127 0.000 1.151 197 T CA -0.513 61.670 62.100 0.139 0.000 1.024 197 T CB 1.563 70.514 68.868 0.138 0.000 1.140 197 T HN -0.040 nan 8.240 nan 0.000 0.473 198 R N 2.360 122.920 120.500 0.101 0.000 2.562 198 R HA 0.475 4.817 4.340 0.004 0.000 0.298 198 R C -0.468 175.910 176.300 0.130 0.000 0.961 198 R CA -0.937 55.212 56.100 0.081 0.000 0.881 198 R CB 1.837 32.167 30.300 0.049 0.000 1.159 198 R HN 0.499 nan 8.270 nan 0.000 0.450 199 L N 2.540 123.845 121.223 0.137 0.000 2.540 199 L HA -0.032 4.310 4.340 0.004 0.000 0.276 199 L C -0.073 176.902 176.870 0.175 0.000 1.212 199 L CA 0.829 55.781 54.840 0.186 0.000 0.893 199 L CB 0.440 42.552 42.059 0.089 0.000 1.138 199 L HN 0.664 nan 8.230 nan 0.000 0.491 200 D N 4.825 125.343 120.400 0.197 0.000 3.088 200 D HA 0.248 4.890 4.640 0.004 0.000 0.310 200 D C -0.618 175.742 176.300 0.101 0.000 1.351 200 D CA -0.098 53.978 54.000 0.126 0.000 0.921 200 D CB 0.227 41.091 40.800 0.107 0.000 1.045 200 D HN 0.302 nan 8.370 nan 0.000 0.504 201 K N -0.528 119.917 120.400 0.075 0.000 2.466 201 K HA 0.392 4.715 4.320 0.004 0.000 0.260 201 K C -0.594 175.936 176.600 -0.117 0.000 1.011 201 K CA -1.000 55.286 56.287 -0.003 0.000 0.871 201 K CB 1.724 34.243 32.500 0.033 0.000 1.404 201 K HN -0.182 nan 8.250 nan 0.000 0.450 202 V N 3.205 122.935 119.914 -0.306 0.000 2.655 202 V HA 0.154 4.277 4.120 0.004 0.000 0.300 202 V C 0.339 176.283 176.094 -0.250 0.000 1.044 202 V CA 0.396 62.407 62.300 -0.481 0.000 1.095 202 V CB -0.142 31.118 31.823 -0.939 0.000 0.952 202 V HN 0.852 nan 8.190 nan 0.000 0.485 203 H N 1.391 120.397 119.070 -0.107 0.000 3.003 203 H HA 0.356 4.914 4.556 0.003 0.000 0.327 203 H C 0.412 175.732 175.328 -0.014 0.000 1.353 203 H CA -0.210 55.824 56.048 -0.023 0.000 1.142 203 H CB 1.286 31.026 29.762 -0.037 0.000 1.864 203 H HN 0.753 nan 8.280 nan 0.000 0.529 204 T N -0.591 114.104 114.554 0.236 0.000 13.579 204 T HA -0.440 3.912 4.350 0.004 0.000 0.417 204 T C 1.809 176.550 174.700 0.069 0.000 1.443 204 T CA 4.248 66.444 62.100 0.159 0.000 2.337 204 T CB -2.632 66.363 68.868 0.213 0.000 2.774 204 T HN 1.197 nan 8.240 nan 0.000 0.496 205 T N 0.034 114.616 114.554 0.048 0.000 2.833 205 T HA -0.008 4.344 4.350 0.004 0.000 0.269 205 T C 1.999 176.677 174.700 -0.038 0.000 1.054 205 T CA 1.697 63.796 62.100 -0.001 0.000 1.135 205 T CB -0.389 68.476 68.868 -0.005 0.000 0.869 205 T HN 0.736 nan 8.240 nan 0.000 0.466 206 R N 1.312 121.761 120.500 -0.085 0.000 2.276 206 R HA 0.332 4.674 4.340 0.004 0.000 0.196 206 R C 1.257 177.513 176.300 -0.072 0.000 0.961 206 R CA 0.104 56.137 56.100 -0.113 0.000 1.024 206 R CB -0.016 30.162 30.300 -0.203 0.000 0.940 206 R HN 0.378 nan 8.270 nan 0.000 0.480 207 S N 0.201 115.898 115.700 -0.005 0.000 2.549 207 S HA 0.050 4.522 4.470 0.004 0.000 0.279 207 S C 1.393 175.960 174.600 -0.055 0.000 1.321 207 S CA -0.491 57.773 58.200 0.107 0.000 1.054 207 S CB 1.081 64.400 63.200 0.198 0.000 0.899 207 S HN 0.169 nan 8.310 nan 0.000 0.497 208 V N 3.444 123.212 119.914 -0.242 0.000 3.461 208 V HA 0.357 4.480 4.120 0.004 0.000 0.267 208 V C 0.351 176.173 176.094 -0.453 0.000 1.186 208 V CA 0.174 62.251 62.300 -0.371 0.000 1.154 208 V CB -1.321 30.249 31.823 -0.421 0.000 0.802 208 V HN 0.691 nan 8.190 nan 0.000 0.474 209 F N 1.940 121.751 119.950 -0.233 0.000 2.456 209 F HA 0.584 5.113 4.527 0.004 0.000 0.358 209 F C 0.371 176.069 175.800 -0.171 0.000 1.095 209 F CA -0.184 57.656 58.000 -0.267 0.000 1.216 209 F CB 0.741 39.494 39.000 -0.412 0.000 1.125 209 F HN 0.049 nan 8.300 nan 0.000 0.549 210 D N 2.544 122.978 120.400 0.057 0.000 2.575 210 D HA 0.252 4.894 4.640 0.004 0.000 0.250 210 D C 0.008 176.326 176.300 0.030 0.000 1.279 210 D CA -0.414 53.602 54.000 0.025 0.000 0.925 210 D CB 1.795 42.601 40.800 0.009 0.000 1.261 210 D HN 0.282 nan 8.370 nan 0.000 0.567 211 V N 1.294 121.229 119.914 0.035 0.000 3.444 211 V HA 0.184 4.306 4.120 0.004 0.000 0.308 211 V C 1.528 177.663 176.094 0.068 0.000 1.371 211 V CA 0.213 62.550 62.300 0.061 0.000 1.141 211 V CB -0.086 31.807 31.823 0.116 0.000 1.037 211 V HN 0.438 nan 8.190 nan 0.000 0.433 212 T N 2.031 116.615 114.554 0.050 0.000 2.759 212 T HA -0.143 4.209 4.350 0.004 0.000 0.269 212 T C 1.176 175.897 174.700 0.036 0.000 1.042 212 T CA 2.559 64.684 62.100 0.042 0.000 1.140 212 T CB -0.374 68.512 68.868 0.030 0.000 0.864 212 T HN 0.651 nan 8.240 nan 0.000 0.455 213 N N 0.447 119.167 118.700 0.034 0.000 2.401 213 N HA 0.290 5.032 4.740 0.004 0.000 0.264 213 N C -1.344 174.186 175.510 0.034 0.000 1.238 213 N CA -0.091 52.977 53.050 0.030 0.000 0.889 213 N CB 1.058 39.560 38.487 0.024 0.000 1.196 213 N HN 0.094 nan 8.380 nan 0.000 0.511 214 V N 0.568 120.508 119.914 0.043 0.000 2.417 214 V HA 0.226 4.348 4.120 0.004 0.000 0.291 214 V C 0.132 176.254 176.094 0.046 0.000 1.024 214 V CA -0.580 61.748 62.300 0.047 0.000 0.861 214 V CB 1.900 33.759 31.823 0.059 0.000 0.985 214 V HN 0.173 nan 8.190 nan 0.000 0.436 215 D N 2.617 123.040 120.400 0.038 0.000 2.277 215 D HA 0.103 4.745 4.640 0.004 0.000 0.209 215 D C 0.630 176.951 176.300 0.034 0.000 0.970 215 D CA 0.815 54.834 54.000 0.032 0.000 0.874 215 D CB 0.726 41.541 40.800 0.026 0.000 0.982 215 D HN 0.443 nan 8.370 nan 0.000 0.504 216 K N 0.335 120.760 120.400 0.040 0.000 2.535 216 K HA 0.374 4.696 4.320 0.004 0.000 0.251 216 K C -1.253 175.378 176.600 0.052 0.000 0.942 216 K CA -0.465 55.846 56.287 0.041 0.000 0.798 216 K CB 1.859 34.379 32.500 0.034 0.000 1.267 216 K HN -0.168 nan 8.250 nan 0.000 0.434 217 L N 4.304 125.563 121.223 0.061 0.000 2.399 217 L HA 0.481 4.824 4.340 0.004 0.000 0.266 217 L C -1.918 174.988 176.870 0.058 0.000 1.114 217 L CA -2.084 52.798 54.840 0.070 0.000 0.804 217 L CB 0.747 42.870 42.059 0.106 0.000 1.146 217 L HN 0.537 nan 8.230 nan 0.000 0.451 218 P HA 0.122 nan 4.420 nan 0.000 0.269 218 P C -0.936 176.398 177.300 0.057 0.000 1.209 218 P CA -0.352 62.781 63.100 0.054 0.000 0.776 218 P CB 0.640 32.373 31.700 0.054 0.000 0.876 219 A N 2.489 125.342 122.820 0.056 0.000 2.401 219 A HA 0.490 4.813 4.320 0.004 0.000 0.259 219 A C -0.404 177.215 177.584 0.059 0.000 1.103 219 A CA -0.120 51.950 52.037 0.055 0.000 0.789 219 A CB 0.082 19.114 19.000 0.053 0.000 1.035 219 A HN 0.379 nan 8.150 nan 0.000 0.491 220 V N 3.700 123.649 119.914 0.058 0.000 2.623 220 V HA 0.335 4.458 4.120 0.004 0.000 0.304 220 V C -1.025 175.101 176.094 0.054 0.000 1.054 220 V CA -0.852 61.487 62.300 0.065 0.000 0.882 220 V CB 1.996 33.867 31.823 0.079 0.000 1.002 220 V HN 0.971 nan 8.190 nan 0.000 0.424 221 D N 3.184 123.614 120.400 0.051 0.000 2.385 221 D HA 0.678 5.321 4.640 0.004 0.000 0.254 221 D C -0.538 175.789 176.300 0.046 0.000 1.053 221 D CA -0.253 53.767 54.000 0.033 0.000 0.992 221 D CB 2.431 43.238 40.800 0.013 0.000 1.145 221 D HN 0.344 nan 8.370 nan 0.000 0.523 222 I N 1.338 121.929 120.570 0.035 0.000 2.447 222 I HA 0.312 4.484 4.170 0.004 0.000 0.287 222 I C -0.734 175.411 176.117 0.047 0.000 1.023 222 I CA -0.715 60.617 61.300 0.055 0.000 1.083 222 I CB 1.576 39.612 38.000 0.060 0.000 1.245 222 I HN 0.037 nan 8.210 nan 0.000 0.434 223 I N 6.377 126.988 120.570 0.068 0.000 2.354 223 I HA 0.268 4.440 4.170 0.004 0.000 0.292 223 I C -0.326 175.917 176.117 0.209 0.000 0.989 223 I CA -0.418 60.923 61.300 0.069 0.000 1.188 223 I CB 1.011 38.908 38.000 -0.172 0.000 1.342 223 I HN 0.322 nan 8.210 nan 0.000 0.457 224 Y N 4.356 124.709 120.300 0.088 0.000 2.397 224 Y HA 0.516 5.068 4.550 0.004 0.000 0.335 224 Y C 0.826 176.928 175.900 0.338 0.000 1.213 224 Y CA -0.223 57.944 58.100 0.112 0.000 1.391 224 Y CB 1.075 39.549 38.460 0.024 0.000 1.293 224 Y HN 0.597 nan 8.280 nan 0.000 0.557 225 G N 4.514 113.235 108.800 -0.133 0.000 2.372 225 G HA2 0.524 4.486 3.960 0.004 0.000 0.323 225 G HA3 0.524 4.486 3.960 0.004 0.000 0.323 225 G C -2.028 172.963 174.900 0.152 0.000 1.152 225 G CA -0.434 44.724 45.100 0.098 0.000 0.906 225 G HN 0.741 nan 8.290 nan 0.000 0.460 226 Y N -1.387 118.932 120.300 0.031 0.000 2.702 226 Y HA 0.467 5.019 4.550 0.004 0.000 0.336 226 Y C -0.248 175.689 175.900 0.061 0.000 1.203 226 Y CA -1.639 56.492 58.100 0.052 0.000 1.072 226 Y CB 0.702 39.256 38.460 0.157 0.000 1.327 226 Y HN 0.483 nan 8.280 nan 0.000 0.456 227 Q N 2.327 122.200 119.800 0.121 0.000 2.304 227 Q HA 0.023 4.365 4.340 0.004 0.000 0.301 227 Q C -0.527 175.433 176.000 -0.068 0.000 1.063 227 Q CA 1.527 57.344 55.803 0.023 0.000 0.947 227 Q CB 0.045 28.827 28.738 0.073 0.000 1.201 227 Q HN 0.771 nan 8.270 nan 0.000 0.389 228 D N 1.287 121.620 120.400 -0.112 0.000 2.870 228 D HA -0.143 4.499 4.640 0.004 0.000 0.228 228 D C -0.715 175.407 176.300 -0.297 0.000 1.147 228 D CA 1.054 54.976 54.000 -0.129 0.000 0.757 228 D CB -0.942 39.841 40.800 -0.028 0.000 1.091 228 D HN 0.705 nan 8.370 nan 0.000 0.429 229 D N 0.475 120.565 120.400 -0.517 0.000 2.401 229 D HA 0.183 4.825 4.640 0.004 0.000 0.254 229 D C -2.162 173.915 176.300 -0.372 0.000 1.192 229 D CA -1.138 52.397 54.000 -0.775 0.000 0.885 229 D CB 0.585 40.876 40.800 -0.848 0.000 1.147 229 D HN 0.064 nan 8.370 nan 0.000 0.478 230 P HA 0.010 nan 4.420 nan 0.000 0.268 230 P C 0.430 177.530 177.300 -0.333 0.000 1.204 230 P CA -0.052 62.730 63.100 -0.530 0.000 0.768 230 P CB 1.061 32.060 31.700 -1.168 0.000 0.842 231 E N 2.591 122.662 120.200 -0.214 0.000 2.285 231 E HA -0.171 4.181 4.350 0.004 0.000 0.194 231 E C 1.084 177.756 176.600 0.119 0.000 0.997 231 E CA 0.578 56.990 56.400 0.020 0.000 0.845 231 E CB -0.235 29.461 29.700 -0.007 0.000 0.782 231 E HN 0.543 nan 8.360 nan 0.000 0.491 232 Y N -1.201 119.181 120.300 0.136 0.000 2.571 232 Y HA 0.043 4.595 4.550 0.004 0.000 0.294 232 Y C 1.802 177.756 175.900 0.091 0.000 1.141 232 Y CA 0.199 58.363 58.100 0.107 0.000 1.308 232 Y CB -0.413 38.090 38.460 0.071 0.000 1.002 232 Y HN -0.011 nan 8.280 nan 0.000 0.551 233 M N -0.307 119.340 119.600 0.079 0.000 2.159 233 M HA -0.163 4.320 4.480 0.004 0.000 0.263 233 M C 1.491 177.734 176.300 -0.094 0.000 1.063 233 M CA 1.509 56.801 55.300 -0.013 0.000 1.110 233 M CB -1.313 31.162 32.600 -0.209 0.000 1.374 233 M HN 0.442 nan 8.290 nan 0.000 0.411 234 Y N 0.659 120.999 120.300 0.066 0.000 2.263 234 Y HA -0.166 4.386 4.550 0.004 0.000 0.292 234 Y C 2.306 178.253 175.900 0.078 0.000 1.130 234 Y CA 0.915 59.049 58.100 0.057 0.000 1.179 234 Y CB -0.598 37.870 38.460 0.014 0.000 0.998 234 Y HN 0.286 nan 8.280 nan 0.000 0.532 235 D N 0.064 120.611 120.400 0.245 0.000 2.149 235 D HA -0.191 4.451 4.640 0.004 0.000 0.198 235 D C 2.197 178.597 176.300 0.168 0.000 0.990 235 D CA 1.326 55.437 54.000 0.185 0.000 0.839 235 D CB -0.282 40.629 40.800 0.184 0.000 0.948 235 D HN 0.382 nan 8.370 nan 0.000 0.460 236 A N 0.913 123.838 122.820 0.175 0.000 1.835 236 A HA -0.173 4.149 4.320 0.004 0.000 0.215 236 A C 2.508 180.215 177.584 0.204 0.000 1.199 236 A CA 2.055 54.209 52.037 0.194 0.000 0.615 236 A CB -0.839 18.240 19.000 0.132 0.000 0.838 236 A HN 0.164 nan 8.150 nan 0.000 0.444 237 S N 0.007 115.779 115.700 0.120 0.000 2.372 237 S HA -0.220 4.252 4.470 0.004 0.000 0.227 237 S C 1.801 176.485 174.600 0.140 0.000 1.044 237 S CA 1.818 60.086 58.200 0.113 0.000 1.050 237 S CB -0.657 62.590 63.200 0.078 0.000 0.901 237 S HN 0.497 nan 8.310 nan 0.000 0.447 238 I N 1.014 121.666 120.570 0.137 0.000 2.286 238 I HA -0.222 3.951 4.170 0.004 0.000 0.248 238 I C 2.544 178.715 176.117 0.091 0.000 1.115 238 I CA 1.261 62.627 61.300 0.110 0.000 1.392 238 I CB -0.251 37.811 38.000 0.105 0.000 1.065 238 I HN 0.265 nan 8.210 nan 0.000 0.418 239 K N 0.274 120.735 120.400 0.102 0.000 2.007 239 K HA -0.151 4.171 4.320 0.004 0.000 0.206 239 K C 1.986 178.578 176.600 -0.014 0.000 1.047 239 K CA 1.203 57.510 56.287 0.034 0.000 0.937 239 K CB -0.076 32.440 32.500 0.027 0.000 0.718 239 K HN 0.367 nan 8.250 nan 0.000 0.438 240 H N -0.577 118.515 119.070 0.036 0.000 2.562 240 H HA 0.030 4.588 4.556 0.004 0.000 0.272 240 H C 0.672 176.019 175.328 0.032 0.000 1.019 240 H CA 0.803 56.870 56.048 0.031 0.000 1.160 240 H CB 0.121 29.901 29.762 0.030 0.000 1.334 240 H HN 0.622 nan 8.280 nan 0.000 0.611 241 G N 1.454 110.320 108.800 0.109 0.000 2.225 241 G HA2 -0.308 3.654 3.960 0.004 0.000 0.267 241 G HA3 -0.308 3.654 3.960 0.004 0.000 0.267 241 G C 0.555 175.505 174.900 0.085 0.000 1.024 241 G CA 0.564 45.711 45.100 0.077 0.000 0.784 241 G HN 0.339 nan 8.290 nan 0.000 0.507 242 V N -0.987 118.988 119.914 0.101 0.000 3.083 242 V HA 0.180 4.302 4.120 0.004 0.000 0.303 242 V C 1.746 177.884 176.094 0.073 0.000 1.151 242 V CA 1.742 64.093 62.300 0.085 0.000 1.275 242 V CB 1.098 32.971 31.823 0.083 0.000 0.950 242 V HN 0.469 nan 8.190 nan 0.000 0.506 243 K N 2.300 122.740 120.400 0.068 0.000 2.276 243 K HA 0.323 4.645 4.320 0.004 0.000 0.198 243 K C 0.421 177.061 176.600 0.067 0.000 1.052 243 K CA 0.886 57.211 56.287 0.064 0.000 0.984 243 K CB 0.440 32.976 32.500 0.060 0.000 0.836 243 K HN 0.835 nan 8.250 nan 0.000 0.490 244 G N -0.206 108.638 108.800 0.073 0.000 2.612 244 G HA2 0.670 4.633 3.960 0.004 0.000 0.298 244 G HA3 0.670 4.633 3.960 0.004 0.000 0.298 244 G C -1.393 173.558 174.900 0.085 0.000 1.336 244 G CA -0.571 44.576 45.100 0.078 0.000 0.953 244 G HN 0.002 nan 8.290 nan 0.000 0.482 245 I N 0.779 121.405 120.570 0.093 0.000 2.533 245 I HA 0.330 4.503 4.170 0.004 0.000 0.290 245 I C -0.608 175.580 176.117 0.118 0.000 1.056 245 I CA -1.055 60.312 61.300 0.111 0.000 1.057 245 I CB 2.663 40.755 38.000 0.153 0.000 1.240 245 I HN 0.122 nan 8.210 nan 0.000 0.423 246 V N 6.351 126.336 119.914 0.119 0.000 2.333 246 V HA 0.169 4.291 4.120 0.004 0.000 0.274 246 V C -0.621 175.573 176.094 0.167 0.000 1.028 246 V CA -0.630 61.743 62.300 0.122 0.000 0.851 246 V CB 0.909 32.795 31.823 0.105 0.000 1.000 246 V HN 0.464 nan 8.190 nan 0.000 0.456 247 Y N 4.918 125.259 120.300 0.068 0.000 2.436 247 Y HA 0.497 5.049 4.550 0.004 0.000 0.336 247 Y C 0.607 176.531 175.900 0.040 0.000 1.049 247 Y CA -1.028 57.122 58.100 0.083 0.000 1.294 247 Y CB 0.854 39.375 38.460 0.102 0.000 1.179 247 Y HN 0.662 nan 8.280 nan 0.000 0.520 248 A N 6.597 129.153 122.820 -0.440 0.000 2.923 248 A HA 0.482 4.804 4.320 0.004 0.000 0.306 248 A C 0.790 177.813 177.584 -0.935 0.000 1.542 248 A CA 0.005 51.755 52.037 -0.478 0.000 1.225 248 A CB -1.153 17.739 19.000 -0.181 0.000 1.147 248 A HN 1.046 nan 8.150 nan 0.000 0.542 249 G N 1.367 109.571 108.800 -0.993 0.000 2.554 249 G HA2 0.379 4.341 3.960 0.004 0.000 0.238 249 G HA3 0.379 4.341 3.960 0.004 0.000 0.238 249 G C 0.298 174.939 174.900 -0.431 0.000 1.259 249 G CA -0.547 43.995 45.100 -0.931 0.000 0.843 249 G HN 0.669 nan 8.290 nan 0.000 0.582 250 M N 2.172 121.653 119.600 -0.197 0.000 2.246 250 M HA 0.249 4.732 4.480 0.004 0.000 0.350 250 M C 1.557 177.824 176.300 -0.055 0.000 1.406 250 M CA 1.289 56.530 55.300 -0.099 0.000 1.089 250 M CB 0.278 32.877 32.600 -0.001 0.000 1.782 250 M HN 1.072 nan 8.290 nan 0.000 0.457 251 G N 2.999 111.762 108.800 -0.062 0.000 2.665 251 G HA2 -0.330 3.633 3.960 0.004 0.000 0.326 251 G HA3 -0.330 3.633 3.960 0.004 0.000 0.326 251 G C 0.196 175.078 174.900 -0.030 0.000 1.231 251 G CA 0.223 45.302 45.100 -0.034 0.000 0.992 251 G HN 1.058 nan 8.290 nan 0.000 0.549 252 A N 0.913 123.730 122.820 -0.005 0.000 3.157 252 A HA 0.667 4.989 4.320 0.004 0.000 0.276 252 A C 1.817 179.419 177.584 0.030 0.000 1.524 252 A CA 1.248 53.290 52.037 0.008 0.000 1.236 252 A CB -0.962 18.047 19.000 0.014 0.000 1.173 252 A HN 2.770 nan 8.150 nan 0.000 0.595 253 G N 0.793 109.606 108.800 0.022 0.000 2.233 253 G HA2 -0.259 3.703 3.960 0.004 0.000 0.270 253 G HA3 -0.259 3.703 3.960 0.004 0.000 0.270 253 G C 0.424 175.465 174.900 0.235 0.000 1.011 253 G CA 0.595 45.762 45.100 0.110 0.000 0.762 253 G HN 0.848 nan 8.290 nan 0.000 0.511 254 S N -0.477 115.316 115.700 0.156 0.000 2.533 254 S HA 0.462 4.934 4.470 0.004 0.000 0.282 254 S C 0.683 175.405 174.600 0.203 0.000 1.304 254 S CA 0.066 58.342 58.200 0.125 0.000 1.063 254 S CB 1.775 65.010 63.200 0.060 0.000 0.881 254 S HN 1.434 nan 8.310 nan 0.000 0.493 255 V N 1.428 121.366 119.914 0.039 0.000 2.547 255 V HA 0.770 4.892 4.120 0.004 0.000 0.299 255 V C 0.462 176.509 176.094 -0.079 0.000 1.040 255 V CA -1.008 61.222 62.300 -0.116 0.000 0.913 255 V CB 1.278 32.904 31.823 -0.329 0.000 0.992 255 V HN 0.880 nan 8.190 nan 0.000 0.449 256 S N 3.375 119.025 115.700 -0.083 0.000 2.640 256 S HA 0.277 4.749 4.470 0.004 0.000 0.262 256 S C 0.911 175.437 174.600 -0.123 0.000 1.232 256 S CA 0.085 58.234 58.200 -0.084 0.000 0.988 256 S CB 0.431 63.583 63.200 -0.080 0.000 1.034 256 S HN 0.973 nan 8.310 nan 0.000 0.569 257 K N -0.388 119.950 120.400 -0.104 0.000 2.432 257 K HA 0.123 4.445 4.320 0.004 0.000 0.196 257 K C 1.773 178.293 176.600 -0.134 0.000 1.038 257 K CA 0.375 56.596 56.287 -0.110 0.000 0.986 257 K CB -0.158 32.294 32.500 -0.079 0.000 0.782 257 K HN 0.306 nan 8.250 nan 0.000 0.485 258 R N 1.072 121.488 120.500 -0.140 0.000 2.100 258 R HA 0.085 4.427 4.340 0.004 0.000 0.220 258 R C 2.484 178.635 176.300 -0.248 0.000 1.091 258 R CA 1.299 57.307 56.100 -0.153 0.000 0.986 258 R CB -0.875 29.353 30.300 -0.120 0.000 0.888 258 R HN 0.419 nan 8.270 nan 0.000 0.444 259 G N 0.634 109.272 108.800 -0.271 0.000 2.421 259 G HA2 -0.303 3.659 3.960 0.004 0.000 0.216 259 G HA3 -0.303 3.659 3.960 0.004 0.000 0.216 259 G C 1.214 175.781 174.900 -0.556 0.000 1.171 259 G CA 0.915 45.732 45.100 -0.471 0.000 0.775 259 G HN 0.285 nan 8.290 nan 0.000 0.543 260 D N 0.849 121.031 120.400 -0.362 0.000 2.103 260 D HA -0.152 4.490 4.640 0.004 0.000 0.190 260 D C 2.855 178.988 176.300 -0.278 0.000 0.997 260 D CA 1.465 55.295 54.000 -0.284 0.000 0.833 260 D CB -0.133 40.555 40.800 -0.187 0.000 0.961 260 D HN 0.221 nan 8.370 nan 0.000 0.447 261 A N 0.896 123.570 122.820 -0.244 0.000 1.849 261 A HA -0.151 4.171 4.320 0.004 0.000 0.217 261 A C 2.446 179.862 177.584 -0.279 0.000 1.202 261 A CA 2.812 54.726 52.037 -0.205 0.000 0.629 261 A CB -1.469 17.444 19.000 -0.146 0.000 0.834 261 A HN 0.393 nan 8.150 nan 0.000 0.447 262 G N -0.271 108.263 108.800 -0.443 0.000 2.513 262 G HA2 -0.267 3.695 3.960 0.004 0.000 0.219 262 G HA3 -0.267 3.695 3.960 0.004 0.000 0.219 262 G C 1.560 176.074 174.900 -0.643 0.000 1.160 262 G CA 1.284 45.999 45.100 -0.642 0.000 0.767 262 G HN 0.494 nan 8.290 nan 0.000 0.571 263 I N 0.073 120.197 120.570 -0.744 0.000 2.179 263 I HA -0.154 4.018 4.170 0.004 0.000 0.242 263 I C 3.093 179.089 176.117 -0.202 0.000 1.088 263 I CA 1.060 62.124 61.300 -0.393 0.000 1.357 263 I CB -0.209 37.574 38.000 -0.361 0.000 1.051 263 I HN 0.113 nan 8.210 nan 0.000 0.409 264 R N 0.526 120.908 120.500 -0.197 0.000 2.096 264 R HA -0.194 4.149 4.340 0.004 0.000 0.235 264 R C 2.298 178.546 176.300 -0.086 0.000 1.127 264 R CA 1.150 57.178 56.100 -0.121 0.000 0.968 264 R CB -0.322 29.910 30.300 -0.113 0.000 0.861 264 R HN 0.341 nan 8.270 nan 0.000 0.440 265 K N 0.813 121.155 120.400 -0.097 0.000 2.009 265 K HA -0.141 4.181 4.320 0.004 0.000 0.210 265 K C 2.128 178.718 176.600 -0.017 0.000 1.049 265 K CA 1.533 57.791 56.287 -0.048 0.000 0.929 265 K CB -0.154 32.322 32.500 -0.040 0.000 0.714 265 K HN 0.148 nan 8.250 nan 0.000 0.440 266 A N 1.289 124.104 122.820 -0.009 0.000 1.940 266 A HA -0.213 4.109 4.320 0.004 0.000 0.219 266 A C 1.802 179.396 177.584 0.017 0.000 1.176 266 A CA 1.771 53.829 52.037 0.034 0.000 0.631 266 A CB -0.454 18.595 19.000 0.080 0.000 0.814 266 A HN 0.464 nan 8.150 nan 0.000 0.446 267 E N 0.055 120.249 120.200 -0.010 0.000 2.208 267 E HA -0.109 4.243 4.350 0.004 0.000 0.193 267 E C 2.193 178.788 176.600 -0.008 0.000 0.988 267 E CA 1.114 57.507 56.400 -0.012 0.000 0.828 267 E CB -0.117 29.564 29.700 -0.031 0.000 0.763 267 E HN 0.821 nan 8.360 nan 0.000 0.478 268 S N 0.571 116.265 115.700 -0.010 0.000 2.489 268 S HA 0.027 4.500 4.470 0.004 0.000 0.228 268 S C 1.648 176.250 174.600 0.004 0.000 0.995 268 S CA 0.417 58.613 58.200 -0.006 0.000 0.934 268 S CB 0.123 63.317 63.200 -0.010 0.000 0.771 268 S HN 0.018 nan 8.310 nan 0.000 0.522 269 K N 0.878 121.285 120.400 0.011 0.000 2.404 269 K HA 0.224 4.546 4.320 0.004 0.000 0.194 269 K C 1.131 177.744 176.600 0.022 0.000 1.023 269 K CA 0.595 56.893 56.287 0.019 0.000 1.094 269 K CB 0.112 32.629 32.500 0.028 0.000 0.841 269 K HN 0.589 nan 8.250 nan 0.000 0.523 270 G N 2.038 110.849 108.800 0.018 0.000 2.132 270 G HA2 -0.227 3.735 3.960 0.004 0.000 0.228 270 G HA3 -0.227 3.735 3.960 0.004 0.000 0.228 270 G C -0.010 174.907 174.900 0.028 0.000 1.000 270 G CA -0.298 44.814 45.100 0.020 0.000 0.693 270 G HN 0.251 nan 8.290 nan 0.000 0.515 271 I N 1.495 122.085 120.570 0.032 0.000 2.291 271 I HA 0.275 4.447 4.170 0.004 0.000 0.290 271 I C 0.939 177.078 176.117 0.037 0.000 1.050 271 I CA -0.946 60.380 61.300 0.044 0.000 1.245 271 I CB 1.499 39.535 38.000 0.060 0.000 1.405 271 I HN -0.086 nan 8.210 nan 0.000 0.478 272 V N 7.896 127.833 119.914 0.038 0.000 2.458 272 V HA 0.008 4.130 4.120 0.004 0.000 0.287 272 V C 0.344 176.453 176.094 0.025 0.000 1.009 272 V CA 0.015 62.331 62.300 0.026 0.000 1.091 272 V CB 0.482 32.328 31.823 0.038 0.000 0.960 272 V HN 0.374 nan 8.190 nan 0.000 0.476 273 V N 6.274 126.190 119.914 0.003 0.000 2.417 273 V HA 0.432 4.554 4.120 0.004 0.000 0.291 273 V C -0.078 175.989 176.094 -0.045 0.000 1.024 273 V CA -0.551 61.755 62.300 0.011 0.000 0.861 273 V CB 1.954 33.793 31.823 0.027 0.000 0.985 273 V HN 0.566 nan 8.190 nan 0.000 0.436 274 V N 6.022 125.902 119.914 -0.056 0.000 2.378 274 V HA 0.447 4.569 4.120 0.004 0.000 0.288 274 V C 0.153 176.220 176.094 -0.044 0.000 1.016 274 V CA -0.762 61.432 62.300 -0.177 0.000 0.840 274 V CB 1.766 33.342 31.823 -0.412 0.000 0.994 274 V HN 0.810 nan 8.190 nan 0.000 0.431 275 R N 3.028 123.517 120.500 -0.018 0.000 2.220 275 R HA 0.445 4.788 4.340 0.004 0.000 0.340 275 R C 0.378 176.699 176.300 0.034 0.000 1.076 275 R CA 0.090 56.255 56.100 0.109 0.000 0.920 275 R CB 1.157 31.552 30.300 0.158 0.000 1.062 275 R HN 0.731 nan 8.270 nan 0.000 0.469 276 S N 1.284 116.992 115.700 0.012 0.000 2.590 276 S HA 0.499 4.972 4.470 0.004 0.000 0.282 276 S C -0.248 174.301 174.600 -0.084 0.000 1.136 276 S CA -0.517 57.677 58.200 -0.010 0.000 1.030 276 S CB 1.332 64.541 63.200 0.014 0.000 1.195 276 S HN 0.440 nan 8.310 nan 0.000 0.506 277 S N -1.142 114.506 115.700 -0.087 0.000 2.570 277 S HA 0.482 4.955 4.470 0.004 0.000 0.286 277 S C 0.032 174.544 174.600 -0.146 0.000 1.099 277 S CA -0.795 57.325 58.200 -0.134 0.000 0.913 277 S CB 1.202 64.361 63.200 -0.068 0.000 1.085 277 S HN 0.734 nan 8.310 nan 0.000 0.480 278 R N 0.883 121.257 120.500 -0.210 0.000 2.359 278 R HA 0.177 4.519 4.340 0.004 0.000 0.231 278 R C 1.161 177.424 176.300 -0.061 0.000 0.913 278 R CA 0.761 56.757 56.100 -0.174 0.000 1.075 278 R CB -0.843 29.168 30.300 -0.481 0.000 1.087 278 R HN 0.628 nan 8.270 nan 0.000 0.515 279 T N -3.542 110.978 114.554 -0.057 0.000 2.896 279 T HA 0.200 4.552 4.350 0.004 0.000 0.263 279 T C 1.684 176.376 174.700 -0.013 0.000 1.050 279 T CA 0.943 63.026 62.100 -0.029 0.000 1.140 279 T CB 0.147 68.997 68.868 -0.031 0.000 0.877 279 T HN 0.444 nan 8.240 nan 0.000 0.457 280 G N 0.513 109.305 108.800 -0.013 0.000 2.336 280 G HA2 0.060 4.022 3.960 0.004 0.000 0.194 280 G HA3 0.060 4.022 3.960 0.004 0.000 0.194 280 G C 0.234 175.128 174.900 -0.010 0.000 0.999 280 G CA 0.246 45.340 45.100 -0.010 0.000 0.669 280 G HN 1.681 nan 8.290 nan 0.000 0.482 281 S N -1.376 114.317 115.700 -0.011 0.000 2.622 281 S HA 0.796 5.269 4.470 0.004 0.000 0.275 281 S C 0.051 174.646 174.600 -0.009 0.000 1.112 281 S CA 0.802 58.996 58.200 -0.010 0.000 0.837 281 S CB 1.449 64.633 63.200 -0.026 0.000 1.082 281 S HN 2.625 nan 8.310 nan 0.000 0.456 282 G N 0.281 109.079 108.800 -0.004 0.000 2.555 282 G HA2 0.259 4.221 3.960 0.004 0.000 0.686 282 G HA3 0.259 4.221 3.960 0.004 0.000 0.686 282 G C -1.380 173.534 174.900 0.023 0.000 1.275 282 G CA -0.542 44.558 45.100 -0.001 0.000 0.871 282 G HN 1.258 nan 8.290 nan 0.000 0.603 283 I N 0.485 121.070 120.570 0.026 0.000 2.396 283 I HA 0.344 4.516 4.170 0.004 0.000 0.289 283 I C 0.977 177.122 176.117 0.047 0.000 1.056 283 I CA -0.191 61.139 61.300 0.050 0.000 1.365 283 I CB 1.437 39.463 38.000 0.044 0.000 1.407 283 I HN 0.431 nan 8.210 nan 0.000 0.509 284 V N 10.333 130.285 119.914 0.064 0.000 2.427 284 V HA 0.244 4.367 4.120 0.004 0.000 0.268 284 V C -1.862 174.277 176.094 0.075 0.000 1.046 284 V CA -1.236 61.097 62.300 0.057 0.000 0.970 284 V CB 0.483 32.337 31.823 0.052 0.000 1.001 284 V HN 0.627 nan 8.190 nan 0.000 0.476 285 P HA 0.403 nan 4.420 nan 0.000 0.281 285 P C -2.745 174.591 177.300 0.060 0.000 1.249 285 P CA -2.113 61.019 63.100 0.054 0.000 0.810 285 P CB 0.518 32.236 31.700 0.030 0.000 1.008 286 P HA 0.216 nan 4.420 nan 0.000 0.270 286 P C -0.684 176.636 177.300 0.034 0.000 1.223 286 P CA 0.708 63.847 63.100 0.064 0.000 0.785 286 P CB 0.202 31.945 31.700 0.072 0.000 0.923 287 D N -0.380 120.034 120.400 0.023 0.000 2.301 287 D HA 0.264 4.906 4.640 0.004 0.000 0.203 287 D C 0.443 176.743 176.300 0.000 0.000 1.300 287 D CA -0.443 53.563 54.000 0.010 0.000 0.899 287 D CB 0.475 41.280 40.800 0.008 0.000 1.597 287 D HN 0.180 nan 8.370 nan 0.000 0.538 288 A N 2.450 125.269 122.820 -0.001 0.000 2.019 288 A HA 0.090 4.412 4.320 0.004 0.000 0.219 288 A C 2.021 179.595 177.584 -0.016 0.000 1.164 288 A CA 1.887 53.919 52.037 -0.008 0.000 0.644 288 A CB -0.489 18.507 19.000 -0.006 0.000 0.805 288 A HN 0.597 nan 8.150 nan 0.000 0.449 289 G N -1.406 107.385 108.800 -0.015 0.000 2.471 289 G HA2 0.049 4.011 3.960 0.004 0.000 0.219 289 G HA3 0.049 4.011 3.960 0.004 0.000 0.219 289 G C 0.800 175.681 174.900 -0.032 0.000 1.125 289 G CA 0.475 45.562 45.100 -0.022 0.000 0.775 289 G HN 0.612 nan 8.290 nan 0.000 0.548 290 Q N -0.064 119.717 119.800 -0.032 0.000 2.387 290 Q HA 0.380 4.722 4.340 0.004 0.000 0.273 290 Q C -2.544 173.423 176.000 -0.054 0.000 1.089 290 Q CA -2.095 53.679 55.803 -0.048 0.000 0.824 290 Q CB 2.852 31.567 28.738 -0.038 0.000 1.367 290 Q HN 0.053 nan 8.270 nan 0.000 0.443 291 P HA 0.365 nan 4.420 nan 0.000 0.278 291 P C -0.238 177.017 177.300 -0.074 0.000 1.266 291 P CA 0.111 63.163 63.100 -0.080 0.000 0.807 291 P CB 0.656 32.290 31.700 -0.110 0.000 1.094 292 G N -0.626 108.135 108.800 -0.065 0.000 2.733 292 G HA2 -0.127 3.835 3.960 0.004 0.000 0.686 292 G HA3 -0.127 3.835 3.960 0.004 0.000 0.686 292 G C -0.634 174.227 174.900 -0.064 0.000 1.373 292 G CA -0.709 44.355 45.100 -0.060 0.000 0.838 292 G HN 0.535 nan 8.290 nan 0.000 0.588 293 L N -0.374 120.792 121.223 -0.095 0.000 2.476 293 L HA 0.583 4.925 4.340 0.004 0.000 0.255 293 L C 1.184 177.962 176.870 -0.154 0.000 1.218 293 L CA -0.781 53.976 54.840 -0.139 0.000 0.819 293 L CB 0.776 42.701 42.059 -0.224 0.000 1.119 293 L HN 0.558 nan 8.230 nan 0.000 0.485 294 V N 0.424 120.248 119.914 -0.151 0.000 2.547 294 V HA 0.441 4.564 4.120 0.004 0.000 0.299 294 V C 0.762 176.774 176.094 -0.138 0.000 1.040 294 V CA -0.062 62.188 62.300 -0.083 0.000 0.913 294 V CB 1.705 33.549 31.823 0.034 0.000 0.992 294 V HN 0.904 nan 8.190 nan 0.000 0.449 295 A N 3.709 126.500 122.820 -0.047 0.000 2.251 295 A HA 0.187 4.509 4.320 0.004 0.000 0.209 295 A C 1.066 178.824 177.584 0.289 0.000 1.187 295 A CA 0.915 52.997 52.037 0.074 0.000 0.823 295 A CB -0.562 18.495 19.000 0.096 0.000 0.846 295 A HN 1.174 nan 8.150 nan 0.000 0.486 296 D N -0.836 119.710 120.400 0.244 0.000 3.497 296 D HA -0.240 4.403 4.640 0.004 0.000 0.178 296 D C 0.907 177.324 176.300 0.195 0.000 1.185 296 D CA 2.391 56.565 54.000 0.289 0.000 1.091 296 D CB -1.245 39.803 40.800 0.414 0.000 0.574 296 D HN 0.639 nan 8.370 nan 0.000 0.650 297 S N 0.187 116.000 115.700 0.188 0.000 2.614 297 S HA 0.386 4.858 4.470 0.004 0.000 0.230 297 S C 0.862 175.536 174.600 0.123 0.000 0.952 297 S CA -0.380 57.900 58.200 0.134 0.000 0.949 297 S CB -0.195 63.080 63.200 0.124 0.000 0.786 297 S HN 0.341 nan 8.310 nan 0.000 0.478 298 L N 3.533 124.842 121.223 0.143 0.000 2.319 298 L HA 0.308 4.650 4.340 0.004 0.000 0.280 298 L C 0.905 177.813 176.870 0.065 0.000 1.099 298 L CA -0.433 54.453 54.840 0.077 0.000 0.828 298 L CB 0.946 43.075 42.059 0.116 0.000 1.150 298 L HN 0.383 nan 8.230 nan 0.000 0.442 299 S N 3.371 119.075 115.700 0.007 0.000 2.572 299 S HA 0.117 4.589 4.470 0.004 0.000 0.267 299 S C -1.818 172.800 174.600 0.030 0.000 1.361 299 S CA -0.960 57.246 58.200 0.009 0.000 1.009 299 S CB 0.394 63.587 63.200 -0.011 0.000 0.888 299 S HN 0.437 nan 8.310 nan 0.000 0.553 300 P HA -0.058 nan 4.420 nan 0.000 0.215 300 P C 1.643 178.979 177.300 0.060 0.000 1.157 300 P CA 2.001 65.127 63.100 0.044 0.000 0.868 300 P CB -0.315 31.405 31.700 0.032 0.000 0.788 301 A N -0.310 122.535 122.820 0.042 0.000 1.933 301 A HA -0.196 4.126 4.320 0.004 0.000 0.218 301 A C 2.119 179.734 177.584 0.052 0.000 1.175 301 A CA 1.660 53.725 52.037 0.047 0.000 0.628 301 A CB -0.992 18.029 19.000 0.035 0.000 0.814 301 A HN 0.139 nan 8.150 nan 0.000 0.444 302 K N -0.285 120.115 120.400 -0.000 0.000 2.167 302 K HA 0.006 4.328 4.320 0.004 0.000 0.203 302 K C 2.253 178.867 176.600 0.024 0.000 1.052 302 K CA 1.065 57.312 56.287 -0.066 0.000 0.956 302 K CB -0.074 32.181 32.500 -0.409 0.000 0.735 302 K HN 0.412 nan 8.250 nan 0.000 0.451 303 S N 1.083 116.842 115.700 0.097 0.000 2.383 303 S HA -0.157 4.315 4.470 0.004 0.000 0.229 303 S C 1.846 176.618 174.600 0.287 0.000 1.030 303 S CA 1.084 59.467 58.200 0.304 0.000 1.002 303 S CB -0.156 63.260 63.200 0.360 0.000 0.829 303 S HN 0.293 nan 8.310 nan 0.000 0.467 304 R N 0.648 121.256 120.500 0.179 0.000 2.091 304 R HA -0.083 4.259 4.340 0.004 0.000 0.238 304 R C 1.991 178.365 176.300 0.123 0.000 1.136 304 R CA 1.324 57.512 56.100 0.145 0.000 0.959 304 R CB -0.279 30.086 30.300 0.109 0.000 0.856 304 R HN 0.310 nan 8.270 nan 0.000 0.437 305 I N 0.862 121.509 120.570 0.128 0.000 2.202 305 I HA -0.255 3.917 4.170 0.004 0.000 0.242 305 I C 2.380 178.442 176.117 -0.092 0.000 1.091 305 I CA 0.858 62.211 61.300 0.087 0.000 1.368 305 I CB -1.115 37.006 38.000 0.201 0.000 1.058 305 I HN 0.267 nan 8.210 nan 0.000 0.410 306 L N 0.736 121.936 121.223 -0.038 0.000 2.046 306 L HA -0.183 4.159 4.340 0.004 0.000 0.208 306 L C 2.291 179.044 176.870 -0.196 0.000 1.077 306 L CA 1.668 56.334 54.840 -0.290 0.000 0.747 306 L CB -0.902 40.921 42.059 -0.393 0.000 0.896 306 L HN 0.115 nan 8.230 nan 0.000 0.432 307 L N -0.780 120.513 121.223 0.116 0.000 2.046 307 L HA -0.195 4.147 4.340 0.004 0.000 0.208 307 L C 2.489 179.397 176.870 0.063 0.000 1.077 307 L CA 2.117 57.090 54.840 0.222 0.000 0.747 307 L CB -0.680 41.547 42.059 0.280 0.000 0.896 307 L HN 0.443 nan 8.230 nan 0.000 0.432 308 M N -1.752 117.854 119.600 0.010 0.000 2.117 308 M HA -0.223 4.259 4.480 0.004 0.000 0.262 308 M C 2.039 178.284 176.300 -0.091 0.000 1.065 308 M CA 1.796 57.095 55.300 -0.002 0.000 1.114 308 M CB -0.021 32.599 32.600 0.034 0.000 1.361 308 M HN 0.303 nan 8.290 nan 0.000 0.408 309 L N -0.891 120.160 121.223 -0.287 0.000 2.162 309 L HA -0.002 4.340 4.340 0.004 0.000 0.205 309 L C 2.630 179.257 176.870 -0.406 0.000 1.086 309 L CA 0.723 55.264 54.840 -0.499 0.000 0.778 309 L CB -0.745 40.710 42.059 -1.008 0.000 0.928 309 L HN 0.295 nan 8.230 nan 0.000 0.446 310 A N 0.146 122.773 122.820 -0.321 0.000 1.978 310 A HA -0.149 4.174 4.320 0.004 0.000 0.220 310 A C 2.075 179.779 177.584 0.200 0.000 1.170 310 A CA 1.325 53.446 52.037 0.139 0.000 0.636 310 A CB -0.680 18.518 19.000 0.330 0.000 0.810 310 A HN 0.395 nan 8.150 nan 0.000 0.448 311 L N 0.404 121.685 121.223 0.097 0.000 2.650 311 L HA -0.026 4.316 4.340 0.004 0.000 0.235 311 L C 2.151 179.070 176.870 0.081 0.000 1.149 311 L CA 1.063 55.962 54.840 0.097 0.000 0.887 311 L CB -0.316 41.789 42.059 0.077 0.000 1.021 311 L HN 0.641 nan 8.230 nan 0.000 0.441 312 T N -5.498 109.104 114.554 0.080 0.000 3.022 312 T HA 0.078 4.430 4.350 0.004 0.000 0.250 312 T C 1.601 176.359 174.700 0.096 0.000 1.060 312 T CA -0.070 62.073 62.100 0.072 0.000 1.013 312 T CB 0.268 69.163 68.868 0.046 0.000 0.982 312 T HN 0.209 nan 8.240 nan 0.000 0.508 313 K N 0.185 120.672 120.400 0.145 0.000 2.329 313 K HA 0.272 4.595 4.320 0.004 0.000 0.198 313 K C 0.623 177.300 176.600 0.129 0.000 1.085 313 K CA 0.418 56.791 56.287 0.143 0.000 0.961 313 K CB 0.802 33.417 32.500 0.192 0.000 0.971 313 K HN 0.307 nan 8.250 nan 0.000 0.502 314 T N -1.596 113.048 114.554 0.151 0.000 2.786 314 T HA 0.133 4.485 4.350 0.004 0.000 0.316 314 T C -0.637 174.120 174.700 0.096 0.000 1.503 314 T CA -0.441 61.724 62.100 0.108 0.000 1.019 314 T CB 2.012 70.935 68.868 0.093 0.000 1.415 314 T HN -0.117 nan 8.240 nan 0.000 0.496 315 T N 1.738 116.327 114.554 0.059 0.000 3.040 315 T HA 0.304 4.656 4.350 0.004 0.000 0.266 315 T C 0.409 175.124 174.700 0.026 0.000 1.005 315 T CA -0.258 61.871 62.100 0.048 0.000 0.906 315 T CB -0.337 68.555 68.868 0.040 0.000 1.082 315 T HN 0.509 nan 8.240 nan 0.000 0.531 316 N N 2.432 121.138 118.700 0.010 0.000 2.452 316 N HA 0.078 4.820 4.740 0.004 0.000 0.266 316 N C -2.045 173.445 175.510 -0.034 0.000 1.175 316 N CA -1.351 51.690 53.050 -0.015 0.000 0.945 316 N CB 1.860 40.331 38.487 -0.027 0.000 1.063 316 N HN 0.070 nan 8.380 nan 0.000 0.472 317 P HA -0.095 nan 4.420 nan 0.000 0.215 317 P C 0.846 178.114 177.300 -0.053 0.000 1.157 317 P CA 1.361 64.439 63.100 -0.036 0.000 0.868 317 P CB 0.180 31.862 31.700 -0.029 0.000 0.788 318 A N -0.662 122.128 122.820 -0.049 0.000 1.898 318 A HA -0.138 4.184 4.320 0.004 0.000 0.216 318 A C 2.329 179.859 177.584 -0.091 0.000 1.181 318 A CA 1.714 53.723 52.037 -0.048 0.000 0.620 318 A CB -1.711 17.273 19.000 -0.028 0.000 0.819 318 A HN 0.013 nan 8.150 nan 0.000 0.442 319 V N 0.267 120.098 119.914 -0.138 0.000 2.255 319 V HA -0.296 3.826 4.120 0.004 0.000 0.247 319 V C 2.433 178.225 176.094 -0.504 0.000 1.051 319 V CA 2.217 64.346 62.300 -0.285 0.000 1.018 319 V CB -0.752 30.906 31.823 -0.274 0.000 0.641 319 V HN 0.577 nan 8.190 nan 0.000 0.445 320 I N -0.291 120.080 120.570 -0.332 0.000 2.226 320 I HA -0.297 3.875 4.170 0.004 0.000 0.245 320 I C 2.670 178.820 176.117 0.054 0.000 1.100 320 I CA 1.758 62.962 61.300 -0.160 0.000 1.374 320 I CB -0.412 37.635 38.000 0.080 0.000 1.057 320 I HN 0.340 nan 8.210 nan 0.000 0.413 321 Q N 1.245 121.029 119.800 -0.026 0.000 2.112 321 Q HA -0.274 4.068 4.340 0.004 0.000 0.206 321 Q C 1.716 177.682 176.000 -0.057 0.000 0.987 321 Q CA 2.063 57.831 55.803 -0.059 0.000 0.858 321 Q CB -0.247 28.438 28.738 -0.088 0.000 0.905 321 Q HN 0.406 nan 8.270 nan 0.000 0.420 322 D N -0.951 119.431 120.400 -0.031 0.000 2.133 322 D HA -0.199 4.443 4.640 0.004 0.000 0.195 322 D C 1.738 178.179 176.300 0.235 0.000 0.997 322 D CA 1.424 55.465 54.000 0.069 0.000 0.840 322 D CB -0.393 40.407 40.800 0.001 0.000 0.947 322 D HN 0.512 nan 8.370 nan 0.000 0.452 323 Y N -0.696 119.739 120.300 0.225 0.000 2.181 323 Y HA -0.201 4.351 4.550 0.004 0.000 0.288 323 Y C 2.352 178.415 175.900 0.271 0.000 1.146 323 Y CA 0.159 58.441 58.100 0.305 0.000 1.164 323 Y CB -0.297 38.275 38.460 0.187 0.000 0.982 323 Y HN -0.088 nan 8.280 nan 0.000 0.515 324 F N -0.750 119.339 119.950 0.232 0.000 2.365 324 F HA -0.209 4.321 4.527 0.004 0.000 0.300 324 F C 2.076 177.949 175.800 0.122 0.000 1.090 324 F CA 1.227 59.296 58.000 0.116 0.000 1.408 324 F CB -0.199 38.777 39.000 -0.040 0.000 1.060 324 F HN 0.212 nan 8.300 nan 0.000 0.534 325 H N -1.936 117.337 119.070 0.339 0.000 2.547 325 H HA 0.324 4.882 4.556 0.004 0.000 0.272 325 H C 2.036 177.469 175.328 0.175 0.000 0.971 325 H CA 0.868 57.051 56.048 0.224 0.000 1.245 325 H CB -0.162 29.701 29.762 0.168 0.000 1.440 325 H HN 0.237 nan 8.280 nan 0.000 0.540 326 A N -0.548 122.454 122.820 0.303 0.000 2.140 326 A HA 0.173 4.495 4.320 0.004 0.000 0.209 326 A C 0.227 177.785 177.584 -0.045 0.000 1.181 326 A CA -0.016 52.088 52.037 0.112 0.000 0.824 326 A CB 0.199 19.237 19.000 0.063 0.000 0.879 326 A HN 0.117 nan 8.150 nan 0.000 0.480 327 Y N 0.000 120.377 120.300 0.128 0.000 2.660 327 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 327 Y CA 0.000 58.161 58.100 0.103 0.000 1.940 327 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758