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 3l7f_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPVL VKPTETLTLT cTVSGFSLST YGMGVGWIRQ PPGKALEWLA DATA SEQUENCE HIWWDDVKRY NPALKSRLTI SKDTSKSQVV LTMTNMDPVD TATYYcARMG DATA SEQUENCE SDYDVWFDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.012 176.094 -0.137 0.000 1.182 2 V CA 0.000 62.189 62.300 -0.184 0.000 1.235 2 V CB 0.000 31.476 31.823 -0.579 0.000 1.184 3 T N 2.691 117.215 114.554 -0.051 0.000 2.912 3 T HA 0.903 5.252 4.350 -0.000 0.000 0.299 3 T C -1.275 173.431 174.700 0.011 0.000 1.052 3 T CA -0.745 61.360 62.100 0.009 0.000 0.996 3 T CB 2.110 70.987 68.868 0.016 0.000 1.070 3 T HN 0.306 nan 8.240 nan 0.000 0.465 4 L N 1.814 123.068 121.223 0.050 0.000 2.346 4 L HA 0.735 5.075 4.340 -0.000 0.000 0.276 4 L C -0.091 176.792 176.870 0.021 0.000 1.006 4 L CA -0.483 54.365 54.840 0.013 0.000 0.817 4 L CB 1.989 44.052 42.059 0.007 0.000 1.272 4 L HN 0.787 nan 8.230 nan 0.000 0.421 5 K N 1.854 122.251 120.400 -0.004 0.000 2.541 5 K HA 0.532 4.851 4.320 -0.000 0.000 0.250 5 K C -1.123 175.499 176.600 0.036 0.000 0.950 5 K CA -0.615 55.686 56.287 0.023 0.000 0.805 5 K CB 1.436 33.947 32.500 0.019 0.000 1.166 5 K HN 0.479 nan 8.250 nan 0.000 0.430 6 E N 1.128 121.370 120.200 0.070 0.000 2.343 6 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 6 E C -0.515 176.145 176.600 0.100 0.000 1.047 6 E CA -0.408 56.080 56.400 0.147 0.000 0.874 6 E CB 1.105 30.930 29.700 0.208 0.000 1.033 6 E HN 0.582 nan 8.360 nan 0.000 0.409 7 S N 0.826 116.591 115.700 0.108 0.000 2.563 7 S HA 0.245 4.714 4.470 -0.000 0.000 0.284 7 S C 0.819 175.424 174.600 0.008 0.000 1.331 7 S CA -0.547 57.676 58.200 0.039 0.000 1.047 7 S CB 0.518 63.729 63.200 0.019 0.000 0.859 7 S HN 0.627 nan 8.310 nan 0.000 0.514 8 G N 1.655 110.444 108.800 -0.018 0.000 2.630 8 G HA2 0.370 4.330 3.960 -0.000 0.000 0.236 8 G HA3 0.370 4.330 3.960 -0.000 0.000 0.236 8 G C -2.470 172.391 174.900 -0.064 0.000 1.248 8 G CA -1.350 43.725 45.100 -0.042 0.000 0.844 8 G HN 0.645 nan 8.290 nan 0.000 0.588 9 P HA 0.044 nan 4.420 nan 0.000 0.256 9 P C 0.265 177.498 177.300 -0.112 0.000 1.173 9 P CA 0.185 63.223 63.100 -0.104 0.000 0.768 9 P CB 0.238 31.857 31.700 -0.135 0.000 0.758 10 V N 2.210 122.057 119.914 -0.111 0.000 2.850 10 V HA 0.598 4.718 4.120 -0.000 0.000 0.315 10 V C -0.231 175.806 176.094 -0.095 0.000 1.064 10 V CA -1.245 60.993 62.300 -0.104 0.000 0.979 10 V CB 1.840 33.593 31.823 -0.117 0.000 1.039 10 V HN 0.256 nan 8.190 nan 0.000 0.452 11 L N 3.363 124.547 121.223 -0.065 0.000 2.325 11 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 11 L C -0.582 176.275 176.870 -0.022 0.000 1.004 11 L CA -0.115 54.706 54.840 -0.031 0.000 0.823 11 L CB 1.626 43.692 42.059 0.011 0.000 1.236 11 L HN 0.653 nan 8.230 nan 0.000 0.415 12 V N 4.825 124.727 119.914 -0.020 0.000 2.487 12 V HA 0.447 4.566 4.120 -0.000 0.000 0.298 12 V C 0.014 176.111 176.094 0.005 0.000 1.028 12 V CA -1.051 61.233 62.300 -0.027 0.000 0.860 12 V CB 1.643 33.426 31.823 -0.066 0.000 0.991 12 V HN 0.635 nan 8.190 nan 0.000 0.427 13 K N 5.051 125.455 120.400 0.006 0.000 2.401 13 K HA 0.251 4.570 4.320 -0.000 0.000 0.278 13 K C -2.466 174.137 176.600 0.005 0.000 1.018 13 K CA -1.313 54.983 56.287 0.015 0.000 0.981 13 K CB 0.385 32.891 32.500 0.010 0.000 0.933 13 K HN 0.386 nan 8.250 nan 0.000 0.477 14 P HA -0.116 nan 4.420 nan 0.000 0.263 14 P C 0.002 177.299 177.300 -0.004 0.000 1.175 14 P CA 0.717 63.821 63.100 0.007 0.000 0.761 14 P CB 0.643 32.350 31.700 0.012 0.000 0.794 15 T N -0.508 114.039 114.554 -0.010 0.000 8.104 15 T HA -0.144 4.206 4.350 -0.000 0.000 0.307 15 T C 0.451 175.136 174.700 -0.025 0.000 2.074 15 T CA 1.248 63.338 62.100 -0.016 0.000 3.441 15 T CB -1.202 67.659 68.868 -0.013 0.000 1.575 15 T HN 0.548 nan 8.240 nan 0.000 0.821 16 E N 0.428 120.612 120.200 -0.028 0.000 2.790 16 E HA 0.510 4.860 4.350 -0.000 0.000 0.256 16 E C -0.194 176.374 176.600 -0.054 0.000 1.246 16 E CA -0.403 55.974 56.400 -0.037 0.000 1.041 16 E CB 0.662 30.343 29.700 -0.032 0.000 1.272 16 E HN 0.150 nan 8.360 nan 0.000 0.603 17 T N 1.260 115.775 114.554 -0.064 0.000 2.797 17 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 17 T C -0.834 173.799 174.700 -0.111 0.000 0.991 17 T CA -0.600 61.448 62.100 -0.086 0.000 0.979 17 T CB 0.684 69.505 68.868 -0.078 0.000 0.943 17 T HN 0.132 nan 8.240 nan 0.000 0.444 18 L N 3.641 124.773 121.223 -0.151 0.000 2.289 18 L HA 0.612 4.952 4.340 -0.000 0.000 0.285 18 L C -0.337 176.398 176.870 -0.225 0.000 1.049 18 L CA 0.249 54.964 54.840 -0.210 0.000 0.804 18 L CB 1.210 43.093 42.059 -0.293 0.000 1.195 18 L HN 0.593 nan 8.230 nan 0.000 0.428 19 T N 6.619 121.045 114.554 -0.214 0.000 2.864 19 T HA 0.543 4.892 4.350 -0.000 0.000 0.299 19 T C -0.492 174.068 174.700 -0.234 0.000 1.011 19 T CA -0.269 61.706 62.100 -0.208 0.000 0.975 19 T CB 0.611 69.400 68.868 -0.132 0.000 0.962 19 T HN 0.427 nan 8.240 nan 0.000 0.448 20 L N 2.742 123.764 121.223 -0.335 0.000 2.329 20 L HA 0.562 4.901 4.340 -0.000 0.000 0.279 20 L C 0.227 177.030 176.870 -0.111 0.000 1.014 20 L CA -0.751 53.906 54.840 -0.304 0.000 0.814 20 L CB 1.951 43.648 42.059 -0.603 0.000 1.257 20 L HN 0.518 nan 8.230 nan 0.000 0.424 21 T N 1.429 116.031 114.554 0.080 0.000 2.758 21 T HA 0.154 4.504 4.350 -0.000 0.000 0.285 21 T C -0.575 174.318 174.700 0.321 0.000 0.981 21 T CA -0.257 61.955 62.100 0.185 0.000 0.965 21 T CB 0.982 69.897 68.868 0.079 0.000 0.927 21 T HN 0.571 nan 8.240 nan 0.000 0.448 22 c N 5.177 124.005 118.600 0.380 0.000 2.225 22 c HA 0.487 5.057 4.570 -0.000 0.000 0.328 22 c C 0.766 174.874 174.090 0.029 0.000 1.187 22 c CA -0.344 56.057 56.329 0.120 0.000 1.665 22 c CB -1.510 40.906 42.510 -0.156 0.000 2.253 22 c HN 0.886 nan 8.230 nan 0.000 0.497 23 T N 5.561 120.118 114.554 0.004 0.000 2.780 23 T HA 0.401 4.750 4.350 -0.000 0.000 0.294 23 T C -0.185 174.465 174.700 -0.084 0.000 0.949 23 T CA -0.083 61.995 62.100 -0.035 0.000 1.074 23 T CB 0.884 69.739 68.868 -0.022 0.000 0.910 23 T HN 0.553 nan 8.240 nan 0.000 0.501 24 V N 3.970 123.794 119.914 -0.150 0.000 2.448 24 V HA 0.523 4.642 4.120 -0.000 0.000 0.295 24 V C -0.169 175.727 176.094 -0.330 0.000 1.025 24 V CA -0.645 61.495 62.300 -0.266 0.000 0.859 24 V CB 1.917 33.507 31.823 -0.389 0.000 0.988 24 V HN 0.980 nan 8.190 nan 0.000 0.431 25 S N 2.513 118.048 115.700 -0.275 0.000 2.536 25 S HA 0.807 5.277 4.470 -0.000 0.000 0.298 25 S C 0.849 175.337 174.600 -0.186 0.000 1.083 25 S CA 0.071 58.144 58.200 -0.211 0.000 0.995 25 S CB 1.752 64.889 63.200 -0.105 0.000 1.058 25 S HN 1.489 nan 8.310 nan 0.000 0.488 26 G N 0.862 109.583 108.800 -0.131 0.000 2.213 26 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.236 26 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.236 26 G C -0.211 174.746 174.900 0.095 0.000 0.991 26 G CA 0.370 45.461 45.100 -0.016 0.000 0.629 26 G HN 1.270 nan 8.290 nan 0.000 0.517 27 F N -0.214 119.690 119.950 -0.078 0.000 2.654 27 F HA 0.845 5.372 4.527 -0.000 0.000 0.308 27 F C -0.314 175.465 175.800 -0.034 0.000 1.108 27 F CA -1.009 56.957 58.000 -0.057 0.000 0.957 27 F CB 1.148 40.105 39.000 -0.073 0.000 1.309 27 F HN 0.373 nan 8.300 nan 0.000 0.446 28 S N 1.585 117.336 115.700 0.085 0.000 2.586 28 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 28 S C 0.489 175.166 174.600 0.129 0.000 1.281 28 S CA -0.734 57.473 58.200 0.012 0.000 1.035 28 S CB 0.787 64.023 63.200 0.061 0.000 0.962 28 S HN 0.793 nan 8.310 nan 0.000 0.512 29 L N 3.811 125.062 121.223 0.047 0.000 2.610 29 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 29 L C 1.768 178.774 176.870 0.227 0.000 1.149 29 L CA 0.224 55.161 54.840 0.161 0.000 0.872 29 L CB -0.216 41.889 42.059 0.078 0.000 0.992 29 L HN 0.581 nan 8.230 nan 0.000 0.447 30 S N -1.808 114.006 115.700 0.191 0.000 2.524 30 S HA 0.055 4.525 4.470 -0.000 0.000 0.215 30 S C 0.919 175.646 174.600 0.212 0.000 0.986 30 S CA -0.104 58.235 58.200 0.231 0.000 0.911 30 S CB 0.242 63.541 63.200 0.165 0.000 0.805 30 S HN 0.267 nan 8.310 nan 0.000 0.501 31 T N 2.759 117.404 114.554 0.152 0.000 2.902 31 T HA 0.055 4.405 4.350 -0.000 0.000 0.301 31 T C -0.274 174.340 174.700 -0.144 0.000 1.012 31 T CA 0.043 62.177 62.100 0.056 0.000 1.151 31 T CB -0.122 68.794 68.868 0.080 0.000 0.946 31 T HN 0.329 nan 8.240 nan 0.000 0.542 32 Y N 2.602 122.664 120.300 -0.397 0.000 2.904 32 Y HA 0.209 4.758 4.550 -0.001 0.000 0.336 32 Y C 1.390 176.685 175.900 -1.007 0.000 1.263 32 Y CA 1.437 58.969 58.100 -0.945 0.000 1.547 32 Y CB -0.123 38.004 38.460 -0.555 0.000 1.272 32 Y HN 0.937 nan 8.280 nan 0.000 0.596 33 G N 4.515 111.742 108.800 -2.620 0.000 2.176 33 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 33 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 33 G C -0.061 174.596 174.900 -0.404 0.000 0.979 33 G CA 0.115 44.319 45.100 -1.493 0.000 0.641 33 G HN 0.530 nan 8.290 nan 0.000 0.530 34 M N 0.929 120.412 119.600 -0.195 0.000 2.235 34 M HA 0.620 5.100 4.480 -0.000 0.000 0.351 34 M C 0.749 177.280 176.300 0.385 0.000 1.178 34 M CA -0.124 55.224 55.300 0.080 0.000 1.143 34 M CB 0.696 33.385 32.600 0.148 0.000 1.530 34 M HN 0.695 nan 8.290 nan 0.000 0.461 35 G N 1.449 110.319 108.800 0.118 0.000 2.698 35 G HA2 0.677 4.637 3.960 -0.000 0.000 0.293 35 G HA3 0.677 4.637 3.960 -0.000 0.000 0.293 35 G C -2.000 172.786 174.900 -0.189 0.000 1.437 35 G CA -0.510 44.522 45.100 -0.114 0.000 0.852 35 G HN 0.531 nan 8.290 nan 0.000 0.499 36 V N 0.121 119.933 119.914 -0.170 0.000 2.638 36 V HA 0.880 4.999 4.120 -0.000 0.000 0.306 36 V C 0.630 176.638 176.094 -0.143 0.000 1.052 36 V CA -0.004 62.212 62.300 -0.141 0.000 0.885 36 V CB 1.650 33.416 31.823 -0.094 0.000 0.999 36 V HN 1.207 nan 8.190 nan 0.000 0.424 37 G N 1.967 110.686 108.800 -0.134 0.000 2.735 37 G HA2 0.702 4.662 3.960 -0.000 0.000 0.301 37 G HA3 0.702 4.662 3.960 -0.000 0.000 0.301 37 G C -2.142 172.547 174.900 -0.353 0.000 1.279 37 G CA -0.659 44.417 45.100 -0.040 0.000 1.019 37 G HN 0.547 nan 8.290 nan 0.000 0.497 38 W N -0.569 120.659 121.300 -0.121 0.000 2.632 38 W HA 0.692 5.352 4.660 -0.000 0.000 0.328 38 W C -0.770 175.663 176.519 -0.144 0.000 1.044 38 W CA -0.448 56.828 57.345 -0.115 0.000 1.225 38 W CB 2.122 31.558 29.460 -0.040 0.000 1.396 38 W HN 0.197 nan 8.180 nan 0.000 0.499 39 I N 3.454 124.124 120.570 0.166 0.000 2.571 39 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 39 I C -0.199 176.054 176.117 0.227 0.000 1.115 39 I CA -1.090 60.299 61.300 0.149 0.000 1.045 39 I CB 1.665 39.725 38.000 0.100 0.000 1.238 39 I HN 0.392 nan 8.210 nan 0.000 0.424 40 R N 4.636 125.147 120.500 0.019 0.000 2.720 40 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 40 R C -0.949 175.318 176.300 -0.055 0.000 0.991 40 R CA -0.841 55.113 56.100 -0.243 0.000 1.010 40 R CB 1.940 31.699 30.300 -0.902 0.000 1.141 40 R HN 0.680 nan 8.270 nan 0.000 0.494 41 Q N 2.098 121.855 119.800 -0.073 0.000 2.374 41 Q HA 0.375 4.714 4.340 -0.000 0.000 0.250 41 Q C -2.644 173.346 176.000 -0.017 0.000 0.918 41 Q CA -2.168 53.649 55.803 0.023 0.000 0.778 41 Q CB 2.452 31.288 28.738 0.162 0.000 1.328 41 Q HN 0.466 nan 8.270 nan 0.000 0.445 42 P HA 0.106 nan 4.420 nan 0.000 0.268 42 P C -2.563 174.755 177.300 0.030 0.000 1.208 42 P CA -0.875 62.231 63.100 0.010 0.000 0.777 42 P CB -0.077 31.633 31.700 0.017 0.000 0.875 43 P HA 0.025 nan 4.420 nan 0.000 0.263 43 P C 1.024 178.349 177.300 0.043 0.000 1.195 43 P CA 1.306 64.433 63.100 0.044 0.000 0.762 43 P CB -0.142 31.591 31.700 0.055 0.000 0.799 44 G N 2.044 110.868 108.800 0.040 0.000 2.175 44 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 44 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 44 G C 0.253 175.172 174.900 0.031 0.000 0.979 44 G CA 0.476 45.597 45.100 0.035 0.000 0.663 44 G HN 0.537 nan 8.290 nan 0.000 0.533 45 K N -0.416 120.003 120.400 0.033 0.000 2.307 45 K HA 0.832 5.152 4.320 -0.000 0.000 0.239 45 K C 0.583 177.203 176.600 0.034 0.000 1.083 45 K CA -0.406 55.900 56.287 0.032 0.000 0.913 45 K CB 1.289 33.808 32.500 0.032 0.000 1.322 45 K HN 0.401 nan 8.250 nan 0.000 0.514 46 A N 0.664 123.506 122.820 0.037 0.000 2.257 46 A HA 0.471 4.791 4.320 -0.000 0.000 0.289 46 A C -0.283 177.336 177.584 0.059 0.000 1.095 46 A CA -0.624 51.439 52.037 0.043 0.000 0.836 46 A CB 0.010 19.037 19.000 0.046 0.000 1.111 46 A HN 0.546 nan 8.150 nan 0.000 0.497 47 L N 0.471 121.737 121.223 0.071 0.000 2.456 47 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 47 L C 0.566 177.517 176.870 0.136 0.000 1.189 47 L CA 0.335 55.242 54.840 0.111 0.000 0.846 47 L CB 0.363 42.496 42.059 0.123 0.000 1.111 47 L HN 0.842 nan 8.230 nan 0.000 0.475 48 E N 2.094 122.384 120.200 0.149 0.000 2.278 48 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 48 E C -1.625 175.109 176.600 0.222 0.000 0.890 48 E CA -0.804 55.697 56.400 0.169 0.000 0.770 48 E CB 1.262 31.017 29.700 0.090 0.000 1.212 48 E HN 0.471 nan 8.360 nan 0.000 0.415 49 W N 6.761 128.126 121.300 0.110 0.000 2.238 49 W HA 0.286 4.945 4.660 -0.000 0.000 0.321 49 W C -0.620 175.973 176.519 0.124 0.000 1.293 49 W CA -0.179 57.241 57.345 0.124 0.000 1.204 49 W CB 0.626 30.198 29.460 0.188 0.000 1.167 49 W HN 0.673 nan 8.180 nan 0.000 0.553 50 L N 4.264 125.121 121.223 -0.610 0.000 2.488 50 L HA 0.585 4.925 4.340 -0.000 0.000 0.186 50 L C 0.835 177.080 176.870 -1.041 0.000 1.124 50 L CA 0.294 54.769 54.840 -0.608 0.000 0.838 50 L CB -0.692 41.257 42.059 -0.183 0.000 1.107 50 L HN 0.544 nan 8.230 nan 0.000 0.494 51 A N -1.070 121.262 122.820 -0.814 0.000 2.601 51 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 51 A C -1.667 175.883 177.584 -0.057 0.000 1.075 51 A CA -0.518 51.199 52.037 -0.534 0.000 0.671 51 A CB 1.097 19.944 19.000 -0.256 0.000 1.277 51 A HN 0.387 nan 8.150 nan 0.000 0.417 52 H N -0.439 118.631 119.070 0.001 0.000 3.037 52 H HA 0.788 5.343 4.556 -0.000 0.000 0.355 52 H C -1.923 173.284 175.328 -0.203 0.000 1.263 52 H CA -0.704 55.324 56.048 -0.034 0.000 1.129 52 H CB 1.602 31.394 29.762 0.050 0.000 1.861 52 H HN 0.870 nan 8.280 nan 0.000 0.546 53 I N 1.554 122.060 120.570 -0.106 0.000 2.619 53 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 53 I C -1.413 174.603 176.117 -0.169 0.000 1.100 53 I CA -0.734 60.489 61.300 -0.130 0.000 1.043 53 I CB 1.972 39.942 38.000 -0.050 0.000 1.239 53 I HN 0.587 nan 8.210 nan 0.000 0.420 54 W N 5.206 126.515 121.300 0.015 0.000 2.367 54 W HA 0.308 4.968 4.660 -0.001 0.000 0.369 54 W C 0.705 177.207 176.519 -0.028 0.000 1.276 54 W CA -0.316 57.028 57.345 -0.002 0.000 1.415 54 W CB 0.280 29.588 29.460 -0.254 0.000 1.306 54 W HN 0.675 nan 8.180 nan 0.000 0.669 55 W N 0.730 122.197 121.300 0.278 0.000 2.350 55 W HA -0.214 4.446 4.660 -0.000 0.000 0.289 55 W C 1.039 177.627 176.519 0.115 0.000 1.215 55 W CA 1.655 59.087 57.345 0.145 0.000 1.236 55 W CB -0.646 28.868 29.460 0.090 0.000 1.130 55 W HN 0.232 nan 8.180 nan 0.000 0.541 56 D N -1.010 118.983 120.400 -0.679 0.000 2.358 56 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 56 D C 0.445 176.605 176.300 -0.233 0.000 1.123 56 D CA 0.475 54.179 54.000 -0.495 0.000 0.833 56 D CB -0.710 39.634 40.800 -0.759 0.000 0.946 56 D HN 0.135 nan 8.370 nan 0.000 0.505 57 D N -1.224 119.105 120.400 -0.118 0.000 2.792 57 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 57 D C -0.262 176.018 176.300 -0.034 0.000 1.007 57 D CA 0.537 54.511 54.000 -0.043 0.000 1.020 57 D CB -1.190 39.594 40.800 -0.028 0.000 1.089 57 D HN 0.242 nan 8.370 nan 0.000 0.438 58 V N 1.047 120.932 119.914 -0.049 0.000 2.617 58 V HA -0.024 4.096 4.120 -0.000 0.000 0.304 58 V C 0.925 177.050 176.094 0.052 0.000 1.040 58 V CA 0.960 63.270 62.300 0.018 0.000 1.149 58 V CB 0.712 32.545 31.823 0.017 0.000 0.914 58 V HN 0.011 nan 8.190 nan 0.000 0.487 59 K N 5.312 125.689 120.400 -0.040 0.000 2.324 59 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 59 K C -0.668 175.738 176.600 -0.323 0.000 0.932 59 K CA -0.917 55.228 56.287 -0.236 0.000 0.799 59 K CB 1.986 34.325 32.500 -0.269 0.000 1.154 59 K HN 0.444 nan 8.250 nan 0.000 0.425 60 R N 2.017 122.173 120.500 -0.574 0.000 2.744 60 R HA 0.478 4.818 4.340 -0.000 0.000 0.279 60 R C -1.260 174.718 176.300 -0.538 0.000 0.977 60 R CA -0.826 55.033 56.100 -0.402 0.000 0.906 60 R CB 1.413 31.519 30.300 -0.322 0.000 1.197 60 R HN 0.623 nan 8.270 nan 0.000 0.463 61 Y N -0.199 120.100 120.300 -0.002 0.000 2.553 61 Y HA 0.261 4.811 4.550 -0.000 0.000 0.347 61 Y C 0.518 176.281 175.900 -0.230 0.000 1.019 61 Y CA -1.014 56.943 58.100 -0.239 0.000 1.032 61 Y CB 1.869 40.250 38.460 -0.133 0.000 1.284 61 Y HN 0.418 nan 8.280 nan 0.000 0.466 62 N N 4.384 122.866 118.700 -0.363 0.000 2.431 62 N HA 0.076 4.816 4.740 -0.000 0.000 0.265 62 N C -1.855 173.692 175.510 0.062 0.000 1.184 62 N CA -1.679 51.310 53.050 -0.102 0.000 0.943 62 N CB 1.201 39.563 38.487 -0.209 0.000 1.080 62 N HN 0.351 nan 8.380 nan 0.000 0.477 63 P HA -0.098 nan 4.420 nan 0.000 0.218 63 P C 0.806 178.138 177.300 0.053 0.000 1.149 63 P CA 0.914 64.074 63.100 0.100 0.000 0.817 63 P CB 0.108 31.883 31.700 0.124 0.000 0.785 64 A N -0.362 122.494 122.820 0.060 0.000 2.070 64 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 64 A C 2.059 179.646 177.584 0.006 0.000 1.159 64 A CA 1.263 53.321 52.037 0.036 0.000 0.656 64 A CB -1.178 17.852 19.000 0.050 0.000 0.800 64 A HN 0.234 nan 8.150 nan 0.000 0.453 65 L N -2.074 119.141 121.223 -0.013 0.000 3.016 65 L HA 0.178 4.518 4.340 -0.000 0.000 0.267 65 L C 1.826 178.643 176.870 -0.088 0.000 1.182 65 L CA -0.058 54.756 54.840 -0.043 0.000 0.997 65 L CB 0.103 42.136 42.059 -0.043 0.000 1.354 65 L HN 0.271 nan 8.230 nan 0.000 0.569 66 K N 1.276 121.620 120.400 -0.093 0.000 2.044 66 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 66 K C 2.260 178.710 176.600 -0.249 0.000 1.049 66 K CA 2.100 58.272 56.287 -0.192 0.000 0.927 66 K CB 0.013 32.440 32.500 -0.122 0.000 0.713 66 K HN 0.392 nan 8.250 nan 0.000 0.443 67 S N 0.535 116.143 115.700 -0.153 0.000 2.420 67 S HA -0.150 4.320 4.470 -0.000 0.000 0.237 67 S C 1.681 176.193 174.600 -0.147 0.000 1.023 67 S CA 0.987 59.105 58.200 -0.138 0.000 0.991 67 S CB -0.310 62.839 63.200 -0.085 0.000 0.792 67 S HN 0.348 nan 8.310 nan 0.000 0.488 68 R N 0.141 120.557 120.500 -0.140 0.000 2.334 68 R HA 0.422 4.761 4.340 -0.000 0.000 0.216 68 R C -0.202 176.009 176.300 -0.147 0.000 0.905 68 R CA 0.056 56.084 56.100 -0.121 0.000 1.064 68 R CB 0.033 30.282 30.300 -0.084 0.000 1.046 68 R HN 0.400 nan 8.270 nan 0.000 0.508 69 L N 0.774 121.869 121.223 -0.214 0.000 2.346 69 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 69 L C -0.438 176.282 176.870 -0.251 0.000 1.006 69 L CA -0.470 54.251 54.840 -0.200 0.000 0.817 69 L CB 2.396 44.371 42.059 -0.140 0.000 1.272 69 L HN -0.124 nan 8.230 nan 0.000 0.421 70 T N 3.507 118.016 114.554 -0.076 0.000 2.893 70 T HA 0.616 4.966 4.350 -0.000 0.000 0.291 70 T C -0.846 173.941 174.700 0.144 0.000 1.028 70 T CA -0.407 61.721 62.100 0.047 0.000 0.995 70 T CB 2.402 71.258 68.868 -0.020 0.000 1.051 70 T HN 0.377 nan 8.240 nan 0.000 0.470 71 I N 2.306 123.023 120.570 0.244 0.000 2.647 71 I HA 0.701 4.870 4.170 -0.000 0.000 0.295 71 I C -0.754 175.413 176.117 0.083 0.000 1.078 71 I CA -0.314 61.053 61.300 0.112 0.000 1.048 71 I CB 1.696 39.724 38.000 0.045 0.000 1.239 71 I HN 0.875 nan 8.210 nan 0.000 0.421 72 S N 5.845 121.589 115.700 0.072 0.000 2.638 72 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 72 S C -1.207 173.434 174.600 0.068 0.000 1.157 72 S CA -0.902 57.333 58.200 0.058 0.000 0.826 72 S CB 2.169 65.395 63.200 0.044 0.000 1.139 72 S HN 0.730 nan 8.310 nan 0.000 0.474 73 K N 0.116 120.548 120.400 0.053 0.000 2.435 73 K HA 0.575 4.894 4.320 -0.000 0.000 0.251 73 K C -2.240 174.385 176.600 0.042 0.000 0.954 73 K CA -0.484 55.835 56.287 0.054 0.000 0.820 73 K CB 2.082 34.618 32.500 0.059 0.000 1.292 73 K HN 0.702 nan 8.250 nan 0.000 0.436 74 D N 2.508 122.929 120.400 0.034 0.000 2.478 74 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 74 D C 0.106 176.414 176.300 0.014 0.000 1.364 74 D CA -0.295 53.719 54.000 0.024 0.000 0.987 74 D CB 2.011 42.821 40.800 0.018 0.000 1.328 74 D HN 0.647 nan 8.370 nan 0.000 0.584 75 T N 1.046 115.614 114.554 0.024 0.000 2.720 75 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 75 T C 1.893 176.591 174.700 -0.004 0.000 1.037 75 T CA 2.065 64.175 62.100 0.017 0.000 1.144 75 T CB 0.004 68.898 68.868 0.042 0.000 0.864 75 T HN 0.520 nan 8.240 nan 0.000 0.444 76 S N 1.348 117.050 115.700 0.002 0.000 2.428 76 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 76 S C 1.690 176.281 174.600 -0.014 0.000 1.014 76 S CA 0.648 58.846 58.200 -0.004 0.000 0.957 76 S CB -0.292 62.910 63.200 0.003 0.000 0.784 76 S HN 0.499 nan 8.310 nan 0.000 0.499 77 K N 1.695 122.087 120.400 -0.014 0.000 2.404 77 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 77 K C 0.413 176.991 176.600 -0.037 0.000 1.023 77 K CA 0.522 56.797 56.287 -0.019 0.000 1.094 77 K CB 0.036 32.530 32.500 -0.009 0.000 0.841 77 K HN 0.548 nan 8.250 nan 0.000 0.523 78 S N 1.308 116.977 115.700 -0.052 0.000 3.367 78 S HA -0.266 4.204 4.470 -0.000 0.000 0.375 78 S C -0.327 174.224 174.600 -0.082 0.000 0.962 78 S CA 0.793 58.937 58.200 -0.094 0.000 1.229 78 S CB -1.864 61.247 63.200 -0.149 0.000 0.905 78 S HN 0.425 nan 8.310 nan 0.000 0.482 79 Q N -0.434 119.345 119.800 -0.034 0.000 2.337 79 Q HA 0.691 5.031 4.340 -0.000 0.000 0.266 79 Q C -0.790 175.231 176.000 0.034 0.000 1.023 79 Q CA -0.949 54.855 55.803 0.001 0.000 0.829 79 Q CB 2.374 31.123 28.738 0.019 0.000 1.306 79 Q HN 0.312 nan 8.270 nan 0.000 0.449 80 V N 2.819 122.777 119.914 0.073 0.000 2.384 80 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 80 V C -0.385 175.877 176.094 0.279 0.000 1.020 80 V CA -0.678 61.710 62.300 0.147 0.000 0.850 80 V CB 1.630 33.520 31.823 0.112 0.000 0.987 80 V HN 0.511 nan 8.190 nan 0.000 0.436 81 V N 6.351 126.387 119.914 0.203 0.000 2.398 81 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 81 V C -0.337 175.778 176.094 0.036 0.000 1.026 81 V CA -0.590 61.786 62.300 0.127 0.000 0.868 81 V CB 1.663 33.511 31.823 0.042 0.000 0.982 81 V HN 0.678 nan 8.190 nan 0.000 0.443 82 L N 4.937 126.030 121.223 -0.217 0.000 2.305 82 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 82 L C 0.066 176.721 176.870 -0.357 0.000 1.013 82 L CA 0.489 55.061 54.840 -0.446 0.000 0.819 82 L CB 1.920 43.271 42.059 -1.180 0.000 1.227 82 L HN 0.705 nan 8.230 nan 0.000 0.417 83 T N 6.400 120.821 114.554 -0.220 0.000 2.758 83 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 83 T C -0.428 174.162 174.700 -0.182 0.000 0.981 83 T CA -0.171 61.818 62.100 -0.186 0.000 0.965 83 T CB 0.886 69.682 68.868 -0.120 0.000 0.927 83 T HN 0.646 nan 8.240 nan 0.000 0.448 84 M N 2.978 122.461 119.600 -0.196 0.000 2.253 84 M HA 0.445 4.925 4.480 -0.000 0.000 0.314 84 M C -0.545 175.679 176.300 -0.126 0.000 1.019 84 M CA -0.350 54.856 55.300 -0.156 0.000 0.932 84 M CB 1.591 34.094 32.600 -0.161 0.000 1.606 84 M HN 0.493 nan 8.290 nan 0.000 0.430 85 T N 2.604 117.097 114.554 -0.101 0.000 2.929 85 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 85 T C -0.039 174.622 174.700 -0.065 0.000 1.014 85 T CA 0.061 62.111 62.100 -0.083 0.000 1.051 85 T CB 0.718 69.537 68.868 -0.082 0.000 1.028 85 T HN 0.887 nan 8.240 nan 0.000 0.485 86 N N 2.728 121.395 118.700 -0.054 0.000 2.696 86 N HA -0.146 4.594 4.740 -0.000 0.000 0.256 86 N C -0.344 175.146 175.510 -0.032 0.000 1.031 86 N CA 0.303 53.330 53.050 -0.039 0.000 0.730 86 N CB -0.919 37.546 38.487 -0.036 0.000 0.894 86 N HN 0.463 nan 8.380 nan 0.000 0.544 87 M N 0.160 119.739 119.600 -0.035 0.000 2.245 87 M HA 0.194 4.674 4.480 -0.000 0.000 0.330 87 M C 0.645 176.942 176.300 -0.006 0.000 1.098 87 M CA 0.583 55.868 55.300 -0.025 0.000 1.172 87 M CB 0.430 33.006 32.600 -0.040 0.000 1.467 87 M HN 0.320 nan 8.290 nan 0.000 0.454 88 D N 1.927 122.333 120.400 0.009 0.000 2.671 88 D HA 0.349 4.988 4.640 -0.000 0.000 0.232 88 D C -2.209 174.111 176.300 0.033 0.000 1.114 88 D CA -1.657 52.353 54.000 0.018 0.000 0.858 88 D CB 2.780 43.590 40.800 0.017 0.000 1.544 88 D HN 0.118 nan 8.370 nan 0.000 0.471 89 P HA -0.147 nan 4.420 nan 0.000 0.218 89 P C 1.371 178.705 177.300 0.056 0.000 1.146 89 P CA 0.613 63.744 63.100 0.052 0.000 0.820 89 P CB 0.390 32.119 31.700 0.048 0.000 0.778 90 V N -0.320 119.622 119.914 0.047 0.000 3.217 90 V HA -0.117 4.003 4.120 -0.000 0.000 0.264 90 V C 1.266 177.395 176.094 0.058 0.000 1.135 90 V CA 1.685 64.013 62.300 0.047 0.000 1.142 90 V CB -0.784 31.060 31.823 0.036 0.000 0.754 90 V HN 0.072 nan 8.190 nan 0.000 0.484 91 D N -0.484 119.959 120.400 0.072 0.000 2.349 91 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 91 D C 0.950 177.352 176.300 0.171 0.000 1.016 91 D CA 0.276 54.346 54.000 0.117 0.000 0.870 91 D CB -0.062 40.804 40.800 0.111 0.000 0.917 91 D HN 0.347 nan 8.370 nan 0.000 0.524 92 T N 1.802 116.428 114.554 0.119 0.000 2.738 92 T HA 0.314 4.664 4.350 -0.000 0.000 0.277 92 T C 0.238 175.013 174.700 0.126 0.000 0.981 92 T CA 0.186 62.360 62.100 0.123 0.000 1.211 92 T CB 0.222 69.146 68.868 0.093 0.000 0.932 92 T HN 0.136 nan 8.240 nan 0.000 0.522 93 A N 3.503 126.436 122.820 0.189 0.000 2.586 93 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 93 A C -0.161 177.490 177.584 0.111 0.000 1.086 93 A CA -1.007 51.073 52.037 0.071 0.000 0.665 93 A CB 1.018 19.943 19.000 -0.126 0.000 1.279 93 A HN 0.489 nan 8.150 nan 0.000 0.423 94 T N 1.547 116.085 114.554 -0.028 0.000 2.794 94 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 94 T C -1.205 173.366 174.700 -0.215 0.000 0.949 94 T CA 0.845 62.888 62.100 -0.094 0.000 1.101 94 T CB -0.339 68.418 68.868 -0.185 0.000 0.905 94 T HN 0.307 nan 8.240 nan 0.000 0.516 95 Y N 2.477 122.661 120.300 -0.192 0.000 2.331 95 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 95 Y C -0.307 175.563 175.900 -0.049 0.000 0.992 95 Y CA -1.073 57.023 58.100 -0.007 0.000 1.121 95 Y CB 0.872 39.375 38.460 0.072 0.000 1.184 95 Y HN 0.581 nan 8.280 nan 0.000 0.469 96 Y N 1.736 122.259 120.300 0.371 0.000 2.429 96 Y HA 0.550 5.099 4.550 -0.000 0.000 0.342 96 Y C 0.152 175.997 175.900 -0.091 0.000 1.004 96 Y CA -1.285 56.945 58.100 0.217 0.000 1.075 96 Y CB 1.366 40.024 38.460 0.331 0.000 1.214 96 Y HN 0.704 nan 8.280 nan 0.000 0.455 97 c N 0.827 119.231 118.600 -0.327 0.000 2.365 97 c HA 1.021 5.591 4.570 -0.000 0.000 0.349 97 c C -0.102 173.681 174.090 -0.512 0.000 1.191 97 c CA -0.706 55.115 56.329 -0.847 0.000 2.114 97 c CB 0.261 41.955 42.510 -1.360 0.000 2.367 97 c HN 1.031 nan 8.230 nan 0.000 0.530 98 A N 2.502 124.943 122.820 -0.631 0.000 2.574 98 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 98 A C -0.815 176.592 177.584 -0.295 0.000 1.062 98 A CA -0.620 51.050 52.037 -0.611 0.000 0.686 98 A CB 1.114 19.252 19.000 -1.437 0.000 1.285 98 A HN 1.041 nan 8.150 nan 0.000 0.403 99 R N 1.472 121.888 120.500 -0.140 0.000 2.357 99 R HA 0.518 4.858 4.340 -0.000 0.000 0.296 99 R C -0.517 175.710 176.300 -0.121 0.000 1.052 99 R CA -0.550 55.497 56.100 -0.088 0.000 0.988 99 R CB 0.495 30.741 30.300 -0.090 0.000 1.025 99 R HN 0.762 nan 8.270 nan 0.000 0.469 100 M N 1.948 121.379 119.600 -0.282 0.000 2.245 100 M HA 0.108 4.587 4.480 -0.000 0.000 0.344 100 M C 1.355 177.344 176.300 -0.517 0.000 1.170 100 M CA 0.701 55.653 55.300 -0.580 0.000 1.135 100 M CB 1.274 33.453 32.600 -0.703 0.000 1.574 100 M HN 0.796 nan 8.290 nan 0.000 0.452 101 G N 0.306 108.603 108.800 -0.837 0.000 3.042 101 G HA2 0.194 4.154 3.960 -0.000 0.000 0.212 101 G HA3 0.194 4.154 3.960 -0.000 0.000 0.212 101 G C 0.251 174.763 174.900 -0.646 0.000 1.166 101 G CA 0.243 44.989 45.100 -0.591 0.000 0.767 101 G HN 0.664 nan 8.290 nan 0.000 0.546 102 S N -0.444 114.783 115.700 -0.789 0.000 2.627 102 S HA 0.374 4.844 4.470 -0.000 0.000 0.283 102 S C 0.297 174.780 174.600 -0.194 0.000 1.127 102 S CA -0.004 57.890 58.200 -0.511 0.000 0.863 102 S CB 1.792 64.498 63.200 -0.823 0.000 1.121 102 S HN 0.069 nan 8.310 nan 0.000 0.479 103 D N 0.417 120.736 120.400 -0.135 0.000 2.363 103 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 103 D C 0.627 176.744 176.300 -0.305 0.000 1.020 103 D CA 0.729 54.608 54.000 -0.202 0.000 0.892 103 D CB -0.147 40.480 40.800 -0.289 0.000 0.900 103 D HN 0.544 nan 8.370 nan 0.000 0.531 104 Y N 0.042 120.156 120.300 -0.311 0.000 3.299 104 Y HA 0.168 4.718 4.550 -0.001 0.000 0.195 104 Y C -0.523 175.310 175.900 -0.112 0.000 0.972 104 Y CA -0.393 57.531 58.100 -0.293 0.000 1.633 104 Y CB 0.307 38.663 38.460 -0.174 0.000 1.465 104 Y HN -0.271 nan 8.280 nan 0.000 0.367 105 D N 1.118 121.504 120.400 -0.022 0.000 2.424 105 D HA 0.287 4.927 4.640 -0.000 0.000 0.244 105 D C -0.652 175.465 176.300 -0.305 0.000 1.134 105 D CA 0.419 54.381 54.000 -0.064 0.000 0.881 105 D CB 1.580 42.539 40.800 0.264 0.000 1.191 105 D HN -0.043 nan 8.370 nan 0.000 0.445 106 V N 4.008 123.746 119.914 -0.294 0.000 2.222 106 V HA 0.289 4.409 4.120 -0.000 0.000 0.253 106 V C -0.696 175.045 176.094 -0.589 0.000 1.210 106 V CA -0.466 61.478 62.300 -0.593 0.000 1.079 106 V CB -1.290 30.177 31.823 -0.594 0.000 1.265 106 V HN 0.533 nan 8.190 nan 0.000 0.494 107 W N 3.810 124.671 121.300 -0.732 0.000 2.975 107 W HA 0.856 5.516 4.660 -0.000 0.000 0.342 107 W C -1.778 174.253 176.519 -0.814 0.000 1.168 107 W CA -2.198 54.761 57.345 -0.643 0.000 1.141 107 W CB 1.047 30.373 29.460 -0.223 0.000 1.445 107 W HN 0.120 nan 8.180 nan 0.000 0.560 108 F N 2.808 122.885 119.950 0.211 0.000 2.477 108 F HA 0.252 4.778 4.527 -0.000 0.000 0.335 108 F C 0.963 176.872 175.800 0.182 0.000 1.130 108 F CA -0.718 57.227 58.000 -0.092 0.000 0.948 108 F CB 1.571 40.252 39.000 -0.531 0.000 1.154 108 F HN 0.521 nan 8.300 nan 0.000 0.439 109 D N 1.225 121.730 120.400 0.175 0.000 2.468 109 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 109 D C -0.100 176.248 176.300 0.079 0.000 0.994 109 D CA 0.827 54.922 54.000 0.159 0.000 0.932 109 D CB -0.568 40.255 40.800 0.037 0.000 1.078 109 D HN 0.363 nan 8.370 nan 0.000 0.473 110 Y N -0.157 120.207 120.300 0.106 0.000 2.383 110 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 110 Y C -0.331 175.607 175.900 0.064 0.000 0.986 110 Y CA -0.929 57.249 58.100 0.130 0.000 1.175 110 Y CB 0.655 39.154 38.460 0.064 0.000 1.152 110 Y HN -0.086 nan 8.280 nan 0.000 0.511 111 W N 1.623 123.014 121.300 0.150 0.000 2.578 111 W HA 0.631 5.291 4.660 -0.000 0.000 0.346 111 W C 0.507 177.088 176.519 0.103 0.000 1.075 111 W CA -0.970 56.417 57.345 0.070 0.000 1.233 111 W CB 1.134 30.575 29.460 -0.032 0.000 1.358 111 W HN 0.631 nan 8.180 nan 0.000 0.574 112 G N 0.407 109.394 108.800 0.312 0.000 2.651 112 G HA2 0.195 4.155 3.960 -0.000 0.000 0.260 112 G HA3 0.195 4.155 3.960 -0.000 0.000 0.260 112 G C 0.467 175.583 174.900 0.360 0.000 1.216 112 G CA -0.493 44.760 45.100 0.255 0.000 0.913 112 G HN 0.659 nan 8.290 nan 0.000 0.535 113 Q N -0.602 119.348 119.800 0.250 0.000 2.369 113 Q HA 0.304 4.644 4.340 -0.000 0.000 0.206 113 Q C 1.115 177.283 176.000 0.279 0.000 0.963 113 Q CA 0.399 56.347 55.803 0.241 0.000 0.894 113 Q CB -0.136 28.682 28.738 0.133 0.000 0.965 113 Q HN 1.314 nan 8.270 nan 0.000 0.475 114 G N 0.172 109.080 108.800 0.180 0.000 2.692 114 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.686 114 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.686 114 G C -0.877 173.951 174.900 -0.120 0.000 1.243 114 G CA -0.244 44.694 45.100 -0.270 0.000 0.782 114 G HN 0.219 nan 8.290 nan 0.000 0.625 115 T N 0.515 114.998 114.554 -0.117 0.000 2.928 115 T HA 0.537 4.886 4.350 -0.000 0.000 0.296 115 T C -0.367 174.321 174.700 -0.020 0.000 1.000 115 T CA -0.412 61.667 62.100 -0.036 0.000 0.989 115 T CB 1.116 69.995 68.868 0.019 0.000 1.005 115 T HN 1.561 nan 8.240 nan 0.000 0.442 116 L N 6.756 127.955 121.223 -0.041 0.000 2.361 116 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 116 L C -0.739 176.115 176.870 -0.028 0.000 1.113 116 L CA 0.138 54.966 54.840 -0.020 0.000 0.849 116 L CB 0.606 42.634 42.059 -0.053 0.000 1.155 116 L HN 0.466 nan 8.230 nan 0.000 0.452 117 V N 4.916 124.846 119.914 0.026 0.000 2.347 117 V HA 0.416 4.536 4.120 -0.000 0.000 0.280 117 V C 0.158 176.251 176.094 -0.003 0.000 1.021 117 V CA -0.441 61.829 62.300 -0.050 0.000 0.847 117 V CB 1.362 33.064 31.823 -0.201 0.000 0.990 117 V HN 0.859 nan 8.190 nan 0.000 0.444 118 T N 4.705 119.235 114.554 -0.040 0.000 2.771 118 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 118 T C -0.157 174.555 174.700 0.020 0.000 0.982 118 T CA -0.384 61.711 62.100 -0.009 0.000 0.978 118 T CB 1.516 70.339 68.868 -0.076 0.000 0.930 118 T HN 0.325 nan 8.240 nan 0.000 0.447 119 V N 3.336 123.284 119.914 0.058 0.000 2.288 119 V HA 0.636 4.756 4.120 -0.000 0.000 0.266 119 V C 0.241 176.398 176.094 0.105 0.000 1.048 119 V CA -0.438 61.898 62.300 0.060 0.000 0.842 119 V CB 0.422 32.270 31.823 0.042 0.000 1.064 119 V HN 0.923 nan 8.190 nan 0.000 0.472 120 S N 2.750 118.532 115.700 0.138 0.000 2.607 120 S HA 0.495 4.965 4.470 -0.000 0.000 0.273 120 S C 0.845 175.521 174.600 0.127 0.000 1.148 120 S CA 0.167 58.472 58.200 0.175 0.000 0.833 120 S CB 2.327 65.754 63.200 0.378 0.000 1.130 120 S HN 0.821 nan 8.310 nan 0.000 0.470 121 S N 1.478 117.223 115.700 0.076 0.000 2.556 121 S HA 0.472 4.942 4.470 -0.000 0.000 0.216 121 S C 0.818 175.438 174.600 0.034 0.000 0.970 121 S CA 0.174 58.401 58.200 0.044 0.000 0.912 121 S CB -0.260 62.947 63.200 0.012 0.000 0.790 121 S HN 1.058 nan 8.310 nan 0.000 0.504 122 A N 1.591 124.427 122.820 0.027 0.000 2.346 122 A HA 0.623 4.943 4.320 -0.000 0.000 0.252 122 A C 0.523 178.157 177.584 0.083 0.000 1.089 122 A CA -0.330 51.660 52.037 -0.077 0.000 0.797 122 A CB 0.183 18.892 19.000 -0.484 0.000 1.047 122 A HN 0.342 nan 8.150 nan 0.000 0.494 123 S N -0.203 115.519 115.700 0.037 0.000 2.601 123 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 123 S C 0.487 175.236 174.600 0.249 0.000 1.305 123 S CA -0.340 57.928 58.200 0.113 0.000 1.022 123 S CB 0.524 63.756 63.200 0.054 0.000 0.940 123 S HN 0.767 nan 8.310 nan 0.000 0.525 124 T N 3.684 118.377 114.554 0.232 0.000 2.930 124 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 124 T C -0.002 174.842 174.700 0.239 0.000 1.045 124 T CA 0.127 62.392 62.100 0.274 0.000 1.134 124 T CB 0.178 69.154 68.868 0.181 0.000 0.961 124 T HN 0.391 nan 8.240 nan 0.000 0.545 125 K N 1.299 121.874 120.400 0.292 0.000 2.581 125 K HA 0.457 4.777 4.320 -0.000 0.000 0.249 125 K C 0.010 176.687 176.600 0.129 0.000 0.966 125 K CA -0.570 55.831 56.287 0.189 0.000 0.811 125 K CB 1.584 34.184 32.500 0.166 0.000 1.223 125 K HN 0.807 nan 8.250 nan 0.000 0.438 126 G N 3.650 112.490 108.800 0.066 0.000 2.539 126 G HA2 0.342 4.302 3.960 -0.000 0.000 0.258 126 G HA3 0.342 4.302 3.960 -0.000 0.000 0.258 126 G C -2.450 172.403 174.900 -0.078 0.000 1.202 126 G CA -0.866 44.203 45.100 -0.051 0.000 0.851 126 G HN 0.352 nan 8.290 nan 0.000 0.556 127 P HA 0.266 nan 4.420 nan 0.000 0.281 127 P C -0.575 176.654 177.300 -0.119 0.000 1.249 127 P CA -0.442 62.611 63.100 -0.078 0.000 0.810 127 P CB 1.488 33.068 31.700 -0.199 0.000 1.008 128 S N 0.568 116.183 115.700 -0.142 0.000 2.457 128 S HA 0.375 4.845 4.470 -0.000 0.000 0.289 128 S C -0.019 174.231 174.600 -0.583 0.000 1.163 128 S CA -0.604 57.369 58.200 -0.379 0.000 1.078 128 S CB 0.563 63.546 63.200 -0.362 0.000 0.987 128 S HN 0.193 nan 8.310 nan 0.000 0.482 129 V N 4.589 124.124 119.914 -0.632 0.000 2.370 129 V HA 0.531 4.650 4.120 -0.000 0.000 0.283 129 V C -0.754 174.998 176.094 -0.570 0.000 1.023 129 V CA -0.567 61.446 62.300 -0.479 0.000 0.857 129 V CB 0.121 31.788 31.823 -0.260 0.000 0.985 129 V HN 0.776 nan 8.190 nan 0.000 0.443 130 F N 5.166 125.127 119.950 0.018 0.000 2.538 130 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 130 F C -2.358 173.465 175.800 0.038 0.000 1.066 130 F CA -2.790 55.225 58.000 0.027 0.000 0.946 130 F CB 2.260 41.280 39.000 0.032 0.000 1.199 130 F HN 0.300 nan 8.300 nan 0.000 0.473 131 P HA 0.288 nan 4.420 nan 0.000 0.285 131 P C -0.970 176.430 177.300 0.167 0.000 1.259 131 P CA -0.304 62.902 63.100 0.176 0.000 0.794 131 P CB 1.014 32.802 31.700 0.147 0.000 0.940 132 L N 2.254 123.577 121.223 0.167 0.000 2.287 132 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 132 L C 0.551 177.486 176.870 0.109 0.000 1.055 132 L CA -0.812 54.106 54.840 0.130 0.000 0.863 132 L CB 0.628 42.769 42.059 0.136 0.000 1.245 132 L HN 0.386 nan 8.230 nan 0.000 0.432 133 A N 6.002 128.873 122.820 0.086 0.000 2.409 133 A HA 0.466 4.786 4.320 -0.000 0.000 0.267 133 A C -2.088 175.527 177.584 0.052 0.000 1.127 133 A CA -1.159 50.923 52.037 0.076 0.000 0.795 133 A CB -0.218 18.823 19.000 0.067 0.000 1.061 133 A HN 0.423 nan 8.150 nan 0.000 0.502 134 P HA 0.057 nan 4.420 nan 0.000 0.263 134 P C 0.209 177.526 177.300 0.029 0.000 1.276 134 P CA 0.339 63.453 63.100 0.023 0.000 0.986 134 P CB 0.107 31.820 31.700 0.020 0.000 1.105 135 S N 1.992 117.705 115.700 0.022 0.000 2.448 135 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 135 S C 0.965 175.575 174.600 0.016 0.000 1.145 135 S CA -0.391 57.821 58.200 0.021 0.000 1.022 135 S CB 0.281 63.492 63.200 0.019 0.000 1.202 135 S HN 0.208 nan 8.310 nan 0.000 0.479 136 S N -0.508 115.201 115.700 0.014 0.000 2.733 136 S HA 0.370 4.840 4.470 -0.000 0.000 0.247 136 S C 0.101 174.706 174.600 0.009 0.000 1.043 136 S CA -0.319 57.888 58.200 0.011 0.000 1.066 136 S CB 0.081 63.288 63.200 0.012 0.000 1.045 136 S HN 0.478 nan 8.310 nan 0.000 0.586 137 K N 2.460 122.865 120.400 0.008 0.000 2.681 137 K HA 0.292 4.611 4.320 -0.000 0.000 0.211 137 K C 0.190 176.794 176.600 0.006 0.000 1.075 137 K CA -0.110 56.181 56.287 0.006 0.000 1.141 137 K CB 0.480 32.983 32.500 0.005 0.000 0.896 137 K HN 0.239 nan 8.250 nan 0.000 0.470 138 S N -2.354 113.350 115.700 0.006 0.000 2.565 138 S HA 0.074 4.544 4.470 -0.000 0.000 0.207 138 S C -0.377 174.225 174.600 0.003 0.000 0.769 138 S CA -0.827 57.376 58.200 0.006 0.000 0.945 138 S CB -0.253 62.951 63.200 0.007 0.000 1.653 138 S HN -0.061 nan 8.310 nan 0.000 0.509 139 T N 2.229 116.786 114.554 0.004 0.000 3.226 139 T HA 0.719 5.069 4.350 -0.000 0.000 0.378 139 T C -0.480 174.222 174.700 0.004 0.000 1.380 139 T CA -0.203 61.899 62.100 0.003 0.000 1.396 139 T CB 0.703 69.575 68.868 0.006 0.000 1.044 139 T HN 0.718 nan 8.240 nan 0.000 0.586 140 S N -0.013 115.688 115.700 0.002 0.000 2.643 140 S HA 0.802 5.272 4.470 -0.000 0.000 0.270 140 S C 0.748 175.349 174.600 0.001 0.000 1.166 140 S CA -0.267 57.935 58.200 0.002 0.000 0.815 140 S CB 1.273 64.475 63.200 0.003 0.000 1.139 140 S HN 1.249 nan 8.310 nan 0.000 0.472 141 G N -0.449 108.352 108.800 0.001 0.000 2.179 141 G HA2 0.206 4.166 3.960 -0.000 0.000 0.260 141 G HA3 0.206 4.166 3.960 -0.000 0.000 0.260 141 G C 1.517 176.416 174.900 -0.001 0.000 0.977 141 G CA 1.037 46.137 45.100 0.000 0.000 0.641 141 G HN 2.520 nan 8.290 nan 0.000 0.533 142 G N -2.349 106.450 108.800 -0.001 0.000 2.241 142 G HA2 0.013 3.973 3.960 -0.000 0.000 0.244 142 G HA3 0.013 3.973 3.960 -0.000 0.000 0.244 142 G C 0.421 175.318 174.900 -0.005 0.000 0.998 142 G CA 1.207 46.306 45.100 -0.001 0.000 0.621 142 G HN 2.031 nan 8.290 nan 0.000 0.519 143 T N 0.052 114.600 114.554 -0.010 0.000 2.888 143 T HA 0.852 5.202 4.350 -0.000 0.000 0.284 143 T C 0.032 174.717 174.700 -0.024 0.000 1.017 143 T CA 0.251 62.339 62.100 -0.020 0.000 1.022 143 T CB 2.348 71.200 68.868 -0.027 0.000 1.013 143 T HN 1.564 nan 8.240 nan 0.000 0.465 144 A N 1.235 124.032 122.820 -0.039 0.000 2.384 144 A HA 0.947 5.266 4.320 -0.000 0.000 0.312 144 A C -0.644 176.888 177.584 -0.088 0.000 1.113 144 A CA -1.097 50.912 52.037 -0.045 0.000 0.779 144 A CB 1.303 20.285 19.000 -0.030 0.000 1.307 144 A HN 1.257 nan 8.150 nan 0.000 0.436 145 A N 0.935 123.709 122.820 -0.077 0.000 2.330 145 A HA 0.682 5.002 4.320 -0.000 0.000 0.313 145 A C -0.527 176.997 177.584 -0.100 0.000 1.124 145 A CA -0.444 51.530 52.037 -0.106 0.000 0.774 145 A CB 0.351 19.321 19.000 -0.050 0.000 1.198 145 A HN 1.783 nan 8.150 nan 0.000 0.465 146 L N 0.731 121.845 121.223 -0.181 0.000 2.319 146 L HA 1.098 5.438 4.340 -0.000 0.000 0.267 146 L C 0.148 176.994 176.870 -0.039 0.000 1.011 146 L CA -0.491 54.289 54.840 -0.101 0.000 0.818 146 L CB 2.080 44.054 42.059 -0.141 0.000 1.316 146 L HN 0.827 nan 8.230 nan 0.000 0.432 147 G N -0.645 108.262 108.800 0.178 0.000 2.749 147 G HA2 0.643 4.603 3.960 -0.000 0.000 0.300 147 G HA3 0.643 4.603 3.960 -0.000 0.000 0.300 147 G C -1.932 173.225 174.900 0.430 0.000 1.352 147 G CA -0.613 44.716 45.100 0.382 0.000 0.789 147 G HN 0.812 nan 8.290 nan 0.000 0.509 148 c N -0.815 117.996 118.600 0.352 0.000 2.698 148 c HA 0.698 5.268 4.570 -0.000 0.000 0.309 148 c C -0.817 173.378 174.090 0.174 0.000 1.186 148 c CA -0.567 55.867 56.329 0.176 0.000 1.474 148 c CB 1.085 43.584 42.510 -0.020 0.000 2.020 148 c HN 0.779 nan 8.230 nan 0.000 0.474 149 L N 3.640 124.966 121.223 0.171 0.000 2.276 149 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 149 L C -0.752 176.206 176.870 0.145 0.000 1.024 149 L CA 0.138 55.093 54.840 0.192 0.000 0.826 149 L CB 1.046 43.256 42.059 0.251 0.000 1.211 149 L HN 0.507 nan 8.230 nan 0.000 0.422 150 V N 5.888 125.883 119.914 0.135 0.000 2.333 150 V HA 0.513 4.633 4.120 -0.000 0.000 0.274 150 V C 0.079 176.326 176.094 0.256 0.000 1.028 150 V CA -0.537 61.820 62.300 0.094 0.000 0.851 150 V CB 1.032 32.866 31.823 0.018 0.000 1.000 150 V HN 0.757 nan 8.190 nan 0.000 0.456 151 K N 2.437 122.967 120.400 0.216 0.000 2.435 151 K HA 0.489 4.809 4.320 -0.000 0.000 0.251 151 K C -0.836 175.892 176.600 0.213 0.000 0.954 151 K CA -0.703 55.726 56.287 0.237 0.000 0.820 151 K CB 1.588 34.232 32.500 0.240 0.000 1.292 151 K HN 0.599 nan 8.250 nan 0.000 0.436 152 D N 1.073 121.543 120.400 0.117 0.000 2.723 152 D HA -0.221 4.419 4.640 -0.000 0.000 0.236 152 D C -1.126 175.234 176.300 0.100 0.000 1.138 152 D CA 1.264 55.302 54.000 0.064 0.000 0.676 152 D CB -1.751 39.096 40.800 0.079 0.000 1.069 152 D HN 0.449 nan 8.370 nan 0.000 0.430 153 Y N -1.781 118.557 120.300 0.063 0.000 2.549 153 Y HA 0.792 5.342 4.550 -0.000 0.000 0.339 153 Y C -0.841 175.233 175.900 0.290 0.000 1.053 153 Y CA -1.807 56.293 58.100 -0.001 0.000 1.105 153 Y CB 1.577 39.851 38.460 -0.310 0.000 1.258 153 Y HN -0.063 nan 8.280 nan 0.000 0.478 154 F N 3.536 123.632 119.950 0.244 0.000 2.654 154 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 154 F C -2.993 173.050 175.800 0.405 0.000 1.116 154 F CA -1.997 56.204 58.000 0.335 0.000 1.017 154 F CB 2.333 41.430 39.000 0.162 0.000 1.285 154 F HN 0.449 nan 8.300 nan 0.000 0.448 155 P HA 0.229 nan 4.420 nan 0.000 0.297 155 P C -0.879 176.373 177.300 -0.081 0.000 1.307 155 P CA -0.262 62.383 63.100 -0.758 0.000 0.773 155 P CB 1.000 32.217 31.700 -0.804 0.000 1.265 156 E N 0.190 120.193 120.200 -0.328 0.000 2.425 156 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 156 E C -1.824 174.684 176.600 -0.154 0.000 1.151 156 E CA -0.721 55.543 56.400 -0.228 0.000 0.958 156 E CB -0.417 29.011 29.700 -0.455 0.000 0.968 156 E HN 0.421 nan 8.360 nan 0.000 0.451 157 P HA 0.325 nan 4.420 nan 0.000 0.292 157 P C -0.988 176.273 177.300 -0.064 0.000 1.304 157 P CA -0.600 62.453 63.100 -0.077 0.000 0.848 157 P CB 1.290 32.941 31.700 -0.082 0.000 1.260 158 V N -0.363 119.493 119.914 -0.096 0.000 2.823 158 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 158 V C -0.674 175.355 176.094 -0.108 0.000 1.072 158 V CA -0.478 61.725 62.300 -0.161 0.000 0.937 158 V CB 2.159 33.714 31.823 -0.447 0.000 1.013 158 V HN 0.819 nan 8.190 nan 0.000 0.430 159 T N 2.857 117.352 114.554 -0.099 0.000 2.823 159 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 159 T C -0.830 173.816 174.700 -0.089 0.000 0.998 159 T CA -0.669 61.389 62.100 -0.069 0.000 0.994 159 T CB 1.510 70.348 68.868 -0.050 0.000 0.960 159 T HN 0.495 nan 8.240 nan 0.000 0.448 160 V N 3.268 123.141 119.914 -0.069 0.000 2.407 160 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 160 V C 0.303 176.349 176.094 -0.080 0.000 1.018 160 V CA -0.758 61.470 62.300 -0.119 0.000 0.842 160 V CB 1.246 33.008 31.823 -0.102 0.000 0.996 160 V HN 1.215 nan 8.190 nan 0.000 0.426 161 S N 2.921 118.542 115.700 -0.131 0.000 2.767 161 S HA 0.815 5.285 4.470 -0.000 0.000 0.300 161 S C -1.367 173.132 174.600 -0.169 0.000 1.123 161 S CA -0.785 57.396 58.200 -0.032 0.000 0.992 161 S CB 1.649 64.856 63.200 0.011 0.000 1.138 161 S HN 0.520 nan 8.310 nan 0.000 0.550 162 W N 0.387 121.699 121.300 0.020 0.000 2.839 162 W HA 0.528 5.187 4.660 -0.000 0.000 0.334 162 W C -0.441 176.108 176.519 0.049 0.000 1.064 162 W CA -0.474 56.895 57.345 0.041 0.000 1.236 162 W CB 0.712 30.198 29.460 0.043 0.000 1.405 162 W HN 0.738 nan 8.180 nan 0.000 0.478 163 N N 2.281 121.136 118.700 0.259 0.000 2.688 163 N HA -0.242 4.497 4.740 -0.000 0.000 0.258 163 N C 0.377 175.947 175.510 0.100 0.000 1.016 163 N CA 1.700 54.848 53.050 0.163 0.000 0.747 163 N CB -1.400 37.198 38.487 0.185 0.000 0.895 163 N HN 0.630 nan 8.380 nan 0.000 0.543 164 S N -2.878 112.857 115.700 0.060 0.000 3.257 164 S HA -0.235 4.235 4.470 -0.000 0.000 0.300 164 S C 1.376 176.006 174.600 0.049 0.000 1.275 164 S CA 2.206 60.427 58.200 0.036 0.000 1.023 164 S CB -1.417 61.798 63.200 0.025 0.000 1.180 164 S HN 1.612 nan 8.310 nan 0.000 0.660 165 G N -0.633 108.217 108.800 0.083 0.000 2.184 165 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.206 165 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.206 165 G C 0.847 175.798 174.900 0.085 0.000 0.995 165 G CA 0.882 46.033 45.100 0.085 0.000 0.651 165 G HN 1.549 nan 8.290 nan 0.000 0.511 166 A N -0.618 122.254 122.820 0.087 0.000 1.933 166 A HA 0.425 4.745 4.320 -0.000 0.000 0.218 166 A C 1.336 178.971 177.584 0.085 0.000 1.175 166 A CA 1.749 53.830 52.037 0.074 0.000 0.628 166 A CB -0.062 18.978 19.000 0.067 0.000 0.814 166 A HN 1.315 nan 8.150 nan 0.000 0.444 167 L N 0.754 122.054 121.223 0.130 0.000 2.257 167 L HA 0.426 4.766 4.340 -0.000 0.000 0.290 167 L C 1.055 177.980 176.870 0.091 0.000 1.044 167 L CA 0.808 55.714 54.840 0.109 0.000 0.810 167 L CB 1.384 43.532 42.059 0.149 0.000 1.193 167 L HN 0.406 nan 8.230 nan 0.000 0.425 168 T N -0.988 113.586 114.554 0.034 0.000 3.221 168 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 168 T C 0.745 175.421 174.700 -0.041 0.000 0.988 168 T CA 0.130 62.242 62.100 0.019 0.000 1.163 168 T CB -0.287 68.599 68.868 0.029 0.000 1.098 168 T HN 0.407 nan 8.240 nan 0.000 0.422 169 S N 1.537 117.211 115.700 -0.043 0.000 2.673 169 S HA 0.399 4.869 4.470 -0.000 0.000 0.308 169 S C 1.497 176.012 174.600 -0.143 0.000 1.246 169 S CA 0.895 59.053 58.200 -0.071 0.000 1.077 169 S CB -0.340 62.830 63.200 -0.049 0.000 0.814 169 S HN 1.354 nan 8.310 nan 0.000 0.503 170 G N 2.046 110.731 108.800 -0.193 0.000 2.157 170 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 170 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 170 G C 0.016 174.622 174.900 -0.491 0.000 0.979 170 G CA -0.093 44.814 45.100 -0.322 0.000 0.650 170 G HN 0.749 nan 8.290 nan 0.000 0.529 171 V N 2.765 122.447 119.914 -0.387 0.000 2.406 171 V HA 0.482 4.602 4.120 -0.000 0.000 0.272 171 V C -0.037 175.906 176.094 -0.252 0.000 1.043 171 V CA -0.807 61.288 62.300 -0.342 0.000 0.915 171 V CB 1.141 32.881 31.823 -0.138 0.000 0.988 171 V HN 0.327 nan 8.190 nan 0.000 0.466 172 H N 2.526 121.521 119.070 -0.126 0.000 2.638 172 H HA 0.353 4.909 4.556 -0.000 0.000 0.303 172 H C 0.088 175.311 175.328 -0.176 0.000 1.034 172 H CA -0.646 55.267 56.048 -0.227 0.000 1.225 172 H CB 1.198 30.719 29.762 -0.402 0.000 1.394 172 H HN 0.510 nan 8.280 nan 0.000 0.477 173 T N 5.302 119.870 114.554 0.024 0.000 2.747 173 T HA 0.187 4.536 4.350 -0.000 0.000 0.301 173 T C 0.613 175.314 174.700 0.001 0.000 0.952 173 T CA -0.436 61.717 62.100 0.089 0.000 0.983 173 T CB -0.457 68.481 68.868 0.117 0.000 0.930 173 T HN 0.191 nan 8.240 nan 0.000 0.494 174 F N 4.075 124.104 119.950 0.131 0.000 2.506 174 F HA 0.260 4.787 4.527 -0.000 0.000 0.351 174 F C -1.515 174.342 175.800 0.094 0.000 1.136 174 F CA -2.053 56.006 58.000 0.098 0.000 1.298 174 F CB -0.144 38.914 39.000 0.097 0.000 1.145 174 F HN 0.345 nan 8.300 nan 0.000 0.593 175 P HA 0.113 nan 4.420 nan 0.000 0.265 175 P C -0.786 176.642 177.300 0.213 0.000 1.193 175 P CA -0.198 63.013 63.100 0.185 0.000 0.765 175 P CB 0.443 32.232 31.700 0.148 0.000 0.823 176 A N 2.973 125.907 122.820 0.191 0.000 2.406 176 A HA 0.357 4.676 4.320 -0.000 0.000 0.243 176 A C -0.226 177.503 177.584 0.242 0.000 1.082 176 A CA 0.046 52.223 52.037 0.234 0.000 0.786 176 A CB 0.147 19.278 19.000 0.219 0.000 1.029 176 A HN 0.396 nan 8.150 nan 0.000 0.495 177 V N 2.248 122.312 119.914 0.249 0.000 2.577 177 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 177 V C -0.543 175.622 176.094 0.118 0.000 1.042 177 V CA -0.560 61.845 62.300 0.174 0.000 0.872 177 V CB 1.531 33.410 31.823 0.094 0.000 0.998 177 V HN 0.843 nan 8.190 nan 0.000 0.423 178 L N 5.748 126.982 121.223 0.019 0.000 2.418 178 L HA 0.334 4.674 4.340 -0.000 0.000 0.274 178 L C 0.332 177.104 176.870 -0.164 0.000 1.135 178 L CA 0.827 55.496 54.840 -0.284 0.000 0.870 178 L CB 0.619 42.491 42.059 -0.311 0.000 1.154 178 L HN 0.708 nan 8.230 nan 0.000 0.462 179 Q N 1.948 121.637 119.800 -0.184 0.000 2.256 179 Q HA 0.236 4.576 4.340 -0.000 0.000 0.232 179 Q C 1.351 177.281 176.000 -0.117 0.000 0.965 179 Q CA 0.236 55.973 55.803 -0.110 0.000 0.908 179 Q CB 1.212 29.900 28.738 -0.085 0.000 1.209 179 Q HN 0.834 nan 8.270 nan 0.000 0.489 180 S N -0.528 115.123 115.700 -0.081 0.000 2.440 180 S HA -0.224 4.246 4.470 -0.000 0.000 0.240 180 S C 1.728 176.273 174.600 -0.092 0.000 1.014 180 S CA 1.536 59.690 58.200 -0.076 0.000 0.980 180 S CB -0.468 62.700 63.200 -0.054 0.000 0.775 180 S HN 0.677 nan 8.310 nan 0.000 0.499 181 S N 0.983 116.624 115.700 -0.098 0.000 2.447 181 S HA 0.303 4.773 4.470 -0.000 0.000 0.233 181 S C 1.781 176.283 174.600 -0.164 0.000 1.006 181 S CA 0.664 58.798 58.200 -0.110 0.000 0.957 181 S CB -1.005 62.141 63.200 -0.090 0.000 0.773 181 S HN 1.560 nan 8.310 nan 0.000 0.507 182 G N 0.490 109.166 108.800 -0.205 0.000 2.141 182 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 182 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 182 G C -0.155 174.530 174.900 -0.359 0.000 0.984 182 G CA 0.203 45.123 45.100 -0.300 0.000 0.660 182 G HN 0.522 nan 8.290 nan 0.000 0.525 183 L N -0.589 120.472 121.223 -0.270 0.000 2.322 183 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 183 L C 0.367 177.042 176.870 -0.324 0.000 1.012 183 L CA -1.527 53.188 54.840 -0.208 0.000 0.815 183 L CB 1.192 43.188 42.059 -0.105 0.000 1.295 183 L HN 0.074 nan 8.230 nan 0.000 0.438 184 Y N 0.148 120.241 120.300 -0.345 0.000 2.335 184 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 184 Y C 0.486 176.110 175.900 -0.460 0.000 1.224 184 Y CA 0.113 57.898 58.100 -0.525 0.000 1.241 184 Y CB 1.970 39.834 38.460 -0.993 0.000 1.235 184 Y HN 0.485 nan 8.280 nan 0.000 0.492 185 S N 2.868 118.591 115.700 0.038 0.000 2.536 185 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 185 S C -1.829 172.910 174.600 0.232 0.000 1.134 185 S CA -0.651 57.645 58.200 0.159 0.000 0.897 185 S CB 0.656 63.917 63.200 0.103 0.000 1.094 185 S HN 0.619 nan 8.310 nan 0.000 0.473 186 L N 0.919 122.307 121.223 0.275 0.000 2.540 186 L HA 0.872 5.212 4.340 -0.000 0.000 0.256 186 L C -0.796 176.204 176.870 0.217 0.000 1.001 186 L CA -0.606 54.378 54.840 0.240 0.000 0.843 186 L CB 1.616 43.845 42.059 0.282 0.000 1.436 186 L HN 0.411 nan 8.230 nan 0.000 0.410 187 S N 0.578 116.410 115.700 0.219 0.000 2.462 187 S HA 0.664 5.134 4.470 -0.000 0.000 0.294 187 S C -0.446 174.393 174.600 0.398 0.000 1.144 187 S CA -0.507 57.844 58.200 0.250 0.000 1.088 187 S CB 1.380 64.673 63.200 0.156 0.000 1.009 187 S HN 0.760 nan 8.310 nan 0.000 0.484 188 S N 2.730 118.639 115.700 0.349 0.000 2.442 188 S HA 0.687 5.157 4.470 -0.000 0.000 0.297 188 S C -0.625 174.291 174.600 0.526 0.000 1.131 188 S CA -0.471 57.986 58.200 0.427 0.000 1.092 188 S CB 0.395 63.811 63.200 0.360 0.000 0.998 188 S HN 0.472 nan 8.310 nan 0.000 0.478 189 V N 4.819 124.970 119.914 0.395 0.000 2.914 189 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 189 V C -0.580 175.411 176.094 -0.171 0.000 1.084 189 V CA -0.561 61.849 62.300 0.184 0.000 0.963 189 V CB 2.205 34.195 31.823 0.278 0.000 1.025 189 V HN 0.690 nan 8.190 nan 0.000 0.432 190 V N 2.511 122.170 119.914 -0.424 0.000 2.971 190 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 190 V C -0.477 175.357 176.094 -0.433 0.000 1.130 190 V CA -0.175 61.761 62.300 -0.606 0.000 0.964 190 V CB 2.979 34.162 31.823 -1.067 0.000 1.029 190 V HN 1.061 nan 8.190 nan 0.000 0.427 191 T N 2.719 117.054 114.554 -0.365 0.000 2.779 191 T HA 0.826 5.175 4.350 -0.000 0.000 0.280 191 T C -0.629 173.931 174.700 -0.234 0.000 0.987 191 T CA -0.428 61.522 62.100 -0.250 0.000 0.966 191 T CB 1.252 70.021 68.868 -0.165 0.000 0.933 191 T HN 1.339 nan 8.240 nan 0.000 0.442 192 V N -0.544 119.254 119.914 -0.194 0.000 3.078 192 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 192 V C -3.200 172.864 176.094 -0.051 0.000 1.138 192 V CA -3.294 58.933 62.300 -0.122 0.000 1.007 192 V CB 1.702 33.445 31.823 -0.133 0.000 1.045 192 V HN 0.648 nan 8.190 nan 0.000 0.432 193 P HA 0.309 nan 4.420 nan 0.000 0.276 193 P C 0.845 178.160 177.300 0.024 0.000 1.243 193 P CA 0.107 63.209 63.100 0.005 0.000 0.768 193 P CB 1.138 32.845 31.700 0.011 0.000 0.856 194 S N 1.540 117.249 115.700 0.015 0.000 2.413 194 S HA -0.216 4.254 4.470 -0.000 0.000 0.237 194 S C 1.826 176.447 174.600 0.035 0.000 1.044 194 S CA 1.902 60.117 58.200 0.025 0.000 1.024 194 S CB -0.976 62.233 63.200 0.015 0.000 0.829 194 S HN 0.521 nan 8.310 nan 0.000 0.475 195 S N 2.267 117.983 115.700 0.027 0.000 2.372 195 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 195 S C 2.145 176.764 174.600 0.032 0.000 1.044 195 S CA 1.664 59.879 58.200 0.024 0.000 1.050 195 S CB -0.653 62.557 63.200 0.017 0.000 0.901 195 S HN 0.822 nan 8.310 nan 0.000 0.447 196 S N 1.512 117.242 115.700 0.049 0.000 2.607 196 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 196 S C 1.328 175.970 174.600 0.071 0.000 0.969 196 S CA 0.117 58.348 58.200 0.051 0.000 0.927 196 S CB -0.566 62.677 63.200 0.073 0.000 0.772 196 S HN 0.361 nan 8.310 nan 0.000 0.533 197 L N 1.246 122.528 121.223 0.098 0.000 2.740 197 L HA 0.019 4.359 4.340 -0.000 0.000 0.242 197 L C 2.020 178.924 176.870 0.056 0.000 1.175 197 L CA 0.733 55.638 54.840 0.109 0.000 0.859 197 L CB -0.483 41.629 42.059 0.089 0.000 0.992 197 L HN 0.593 nan 8.230 nan 0.000 0.454 198 G N -2.100 106.716 108.800 0.026 0.000 2.906 198 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.200 198 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.200 198 G C 1.329 176.215 174.900 -0.023 0.000 1.101 198 G CA 0.628 45.731 45.100 0.005 0.000 0.760 198 G HN 0.192 nan 8.290 nan 0.000 0.694 199 T N 0.439 114.978 114.554 -0.026 0.000 2.685 199 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 199 T C 1.114 175.757 174.700 -0.094 0.000 1.034 199 T CA 1.636 63.709 62.100 -0.046 0.000 1.149 199 T CB -0.074 68.773 68.868 -0.034 0.000 0.860 199 T HN 0.329 nan 8.240 nan 0.000 0.449 200 Q N 1.457 121.159 119.800 -0.164 0.000 2.365 200 Q HA 0.428 4.768 4.340 -0.000 0.000 0.269 200 Q C -0.832 174.901 176.000 -0.444 0.000 1.061 200 Q CA -0.596 55.005 55.803 -0.337 0.000 0.816 200 Q CB 1.643 30.077 28.738 -0.506 0.000 1.325 200 Q HN 0.350 nan 8.270 nan 0.000 0.446 201 T N 0.561 114.893 114.554 -0.370 0.000 2.845 201 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 201 T C -0.698 173.808 174.700 -0.323 0.000 0.980 201 T CA -0.316 61.631 62.100 -0.254 0.000 1.071 201 T CB 0.341 69.151 68.868 -0.097 0.000 0.941 201 T HN 0.476 nan 8.240 nan 0.000 0.487 202 Y N 2.378 122.743 120.300 0.108 0.000 2.376 202 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 202 Y C -0.093 175.936 175.900 0.214 0.000 0.970 202 Y CA -1.244 56.971 58.100 0.192 0.000 1.248 202 Y CB 1.092 39.678 38.460 0.211 0.000 1.117 202 Y HN 0.564 nan 8.280 nan 0.000 0.476 203 I N 3.854 124.630 120.570 0.343 0.000 2.406 203 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 203 I C -0.364 175.743 176.117 -0.018 0.000 0.999 203 I CA -0.924 60.460 61.300 0.139 0.000 1.124 203 I CB 1.182 39.217 38.000 0.059 0.000 1.289 203 I HN 0.573 nan 8.210 nan 0.000 0.441 204 c N 4.093 122.476 118.600 -0.362 0.000 2.285 204 c HA 0.525 5.095 4.570 -0.000 0.000 0.335 204 c C -0.202 173.600 174.090 -0.481 0.000 1.267 204 c CA -0.753 55.039 56.329 -0.896 0.000 1.762 204 c CB -0.323 41.344 42.510 -1.406 0.000 2.365 204 c HN 0.711 nan 8.230 nan 0.000 0.527 205 N N 3.586 122.041 118.700 -0.409 0.000 2.457 205 N HA 0.408 5.147 4.740 -0.000 0.000 0.250 205 N C -0.872 174.505 175.510 -0.221 0.000 0.982 205 N CA -0.231 52.678 53.050 -0.234 0.000 0.941 205 N CB 1.826 40.227 38.487 -0.143 0.000 1.120 205 N HN 0.653 nan 8.380 nan 0.000 0.505 206 V N 2.454 122.255 119.914 -0.190 0.000 2.370 206 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 206 V C 0.006 176.026 176.094 -0.124 0.000 1.023 206 V CA -0.789 61.407 62.300 -0.173 0.000 0.857 206 V CB 1.299 33.007 31.823 -0.192 0.000 0.985 206 V HN 0.564 nan 8.190 nan 0.000 0.443 207 N N 2.457 121.093 118.700 -0.107 0.000 2.399 207 N HA 0.295 5.034 4.740 -0.000 0.000 0.280 207 N C -0.994 174.486 175.510 -0.050 0.000 1.008 207 N CA -0.439 52.569 53.050 -0.071 0.000 0.894 207 N CB 1.117 39.564 38.487 -0.066 0.000 1.273 207 N HN 0.798 nan 8.380 nan 0.000 0.486 208 H N 4.122 123.106 119.070 -0.143 0.000 2.725 208 H HA 0.176 4.732 4.556 -0.000 0.000 0.283 208 H C 0.443 175.718 175.328 -0.088 0.000 1.110 208 H CA -0.377 55.583 56.048 -0.147 0.000 1.289 208 H CB 0.947 30.613 29.762 -0.160 0.000 1.400 208 H HN 0.485 nan 8.280 nan 0.000 0.493 209 K N 3.823 124.047 120.400 -0.294 0.000 2.057 209 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 209 K C -1.048 175.405 176.600 -0.244 0.000 1.050 209 K CA 0.669 56.830 56.287 -0.210 0.000 0.935 209 K CB -0.650 31.754 32.500 -0.159 0.000 0.715 209 K HN 0.481 nan 8.250 nan 0.000 0.439 210 P HA -0.143 nan 4.420 nan 0.000 0.216 210 P C 1.189 178.433 177.300 -0.093 0.000 1.154 210 P CA 1.857 64.790 63.100 -0.278 0.000 0.865 210 P CB -0.049 31.418 31.700 -0.388 0.000 0.789 211 S N -3.311 112.397 115.700 0.013 0.000 2.556 211 S HA 0.142 4.611 4.470 -0.000 0.000 0.216 211 S C 1.031 175.682 174.600 0.085 0.000 0.970 211 S CA 0.233 58.528 58.200 0.159 0.000 0.912 211 S CB -0.963 62.441 63.200 0.340 0.000 0.790 211 S HN -0.018 nan 8.310 nan 0.000 0.504 212 N N 0.860 119.576 118.700 0.026 0.000 2.778 212 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 212 N C -0.789 174.732 175.510 0.019 0.000 1.069 212 N CA 1.366 54.419 53.050 0.006 0.000 0.831 212 N CB -2.104 36.384 38.487 0.001 0.000 1.142 212 N HN 0.612 nan 8.380 nan 0.000 0.573 213 T N 0.764 115.349 114.554 0.052 0.000 2.884 213 T HA 0.267 4.616 4.350 -0.000 0.000 0.298 213 T C 0.258 174.958 174.700 -0.001 0.000 0.998 213 T CA -0.017 62.098 62.100 0.026 0.000 1.124 213 T CB 1.695 70.580 68.868 0.028 0.000 0.931 213 T HN 0.023 nan 8.240 nan 0.000 0.531 214 K N 2.784 123.170 120.400 -0.025 0.000 2.471 214 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 214 K C -1.597 174.967 176.600 -0.059 0.000 0.938 214 K CA -0.647 55.614 56.287 -0.043 0.000 0.796 214 K CB 1.796 34.274 32.500 -0.037 0.000 1.161 214 K HN 0.447 nan 8.250 nan 0.000 0.425 215 V N 2.737 122.601 119.914 -0.083 0.000 2.709 215 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 215 V C -0.947 175.081 176.094 -0.111 0.000 1.062 215 V CA -1.056 61.186 62.300 -0.096 0.000 0.901 215 V CB 2.255 34.005 31.823 -0.121 0.000 1.003 215 V HN 0.677 nan 8.190 nan 0.000 0.425 216 D N 2.436 122.781 120.400 -0.093 0.000 2.350 216 D HA 0.750 5.390 4.640 -0.000 0.000 0.245 216 D C -0.724 175.527 176.300 -0.083 0.000 1.036 216 D CA -0.628 53.314 54.000 -0.097 0.000 0.848 216 D CB 2.155 42.917 40.800 -0.064 0.000 1.307 216 D HN 0.398 nan 8.370 nan 0.000 0.469 217 K N 1.152 121.497 120.400 -0.091 0.000 2.637 217 K HA 0.283 4.602 4.320 -0.000 0.000 0.248 217 K C -1.130 175.473 176.600 0.005 0.000 0.971 217 K CA -0.613 55.648 56.287 -0.043 0.000 0.858 217 K CB 1.109 33.578 32.500 -0.051 0.000 1.170 217 K HN 0.161 nan 8.250 nan 0.000 0.443 218 K N 1.607 122.033 120.400 0.042 0.000 2.401 218 K HA 0.217 4.537 4.320 -0.000 0.000 0.278 218 K C -0.604 176.073 176.600 0.129 0.000 1.018 218 K CA -0.183 56.160 56.287 0.093 0.000 0.981 218 K CB 0.782 33.325 32.500 0.071 0.000 0.933 218 K HN 0.181 nan 8.250 nan 0.000 0.477 219 V N 3.862 123.898 119.914 0.204 0.000 2.407 219 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 219 V C -0.506 175.715 176.094 0.212 0.000 1.018 219 V CA -0.713 61.715 62.300 0.213 0.000 0.842 219 V CB 1.320 33.309 31.823 0.276 0.000 0.996 219 V HN 0.765 nan 8.190 nan 0.000 0.426 220 E N 4.941 125.230 120.200 0.149 0.000 2.299 220 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 220 E C -2.545 174.114 176.600 0.099 0.000 0.911 220 E CA -1.859 54.616 56.400 0.126 0.000 0.789 220 E CB 1.884 31.639 29.700 0.092 0.000 1.246 220 E HN 0.445 nan 8.360 nan 0.000 0.427 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.138 63.100 0.064 0.000 0.800 221 P CB 0.000 31.734 31.700 0.057 0.000 0.726