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 1hjl_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARRMGGV DKGLLELNGK PLWQHVADAL MTQLSHVVVN DATA SEQUENCE ANRHQEIYQA SGLKVIEDSL ADYPGPLAGM LSVMQQEAGE WFLFCPCDTP DATA SEQUENCE YIPPDLAARL NHQRKDAPVV WVHDGERDHP TIALVNRAIE PLLLEYLQAG DATA SEQUENCE ERRVMVFMRL AGGHAVDFSD HKDAFVNVDT PEELARWQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.288 176.300 -0.021 0.000 1.140 4 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 4 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 5 T N -3.457 111.083 114.554 -0.023 0.000 2.916 5 T HA 0.656 5.002 4.350 -0.007 0.000 0.292 5 T C 0.983 175.685 174.700 0.003 0.000 1.055 5 T CA 0.483 62.581 62.100 -0.004 0.000 1.009 5 T CB 1.333 70.207 68.868 0.010 0.000 1.118 5 T HN 1.118 nan 8.240 nan 0.000 0.497 6 T N -0.396 114.164 114.554 0.010 0.000 2.851 6 T HA 0.272 4.618 4.350 -0.007 0.000 0.262 6 T C 0.657 175.386 174.700 0.048 0.000 1.043 6 T CA 0.438 62.559 62.100 0.035 0.000 1.140 6 T CB -0.495 68.373 68.868 0.000 0.000 0.872 6 T HN 0.625 nan 8.240 nan 0.000 0.446 7 I N 1.418 121.985 120.570 -0.005 0.000 2.466 7 I HA 0.319 4.485 4.170 -0.007 0.000 0.289 7 I C -0.712 175.363 176.117 -0.070 0.000 1.026 7 I CA -0.779 60.504 61.300 -0.029 0.000 1.078 7 I CB 2.474 40.456 38.000 -0.029 0.000 1.249 7 I HN -0.066 nan 8.210 nan 0.000 0.429 8 T N 4.565 119.005 114.554 -0.190 0.000 2.780 8 T HA 0.375 4.721 4.350 -0.007 0.000 0.294 8 T C 0.452 175.102 174.700 -0.083 0.000 0.949 8 T CA -0.450 61.583 62.100 -0.112 0.000 1.074 8 T CB 1.018 69.809 68.868 -0.127 0.000 0.910 8 T HN 0.760 nan 8.240 nan 0.000 0.501 9 G N 1.753 110.514 108.800 -0.065 0.000 2.415 9 G HA2 0.526 4.482 3.960 -0.007 0.000 0.269 9 G HA3 0.526 4.482 3.960 -0.007 0.000 0.269 9 G C -0.880 173.994 174.900 -0.043 0.000 1.209 9 G CA -0.395 44.676 45.100 -0.048 0.000 0.835 9 G HN 0.653 nan 8.290 nan 0.000 0.534 10 V N 2.525 122.421 119.914 -0.031 0.000 2.524 10 V HA 0.244 4.359 4.120 -0.007 0.000 0.297 10 V C -0.140 176.038 176.094 0.139 0.000 1.035 10 V CA -0.765 61.559 62.300 0.040 0.000 0.867 10 V CB 1.744 33.566 31.823 -0.002 0.000 1.004 10 V HN 0.580 nan 8.190 nan 0.000 0.426 11 V N 6.159 126.168 119.914 0.158 0.000 2.432 11 V HA 0.328 4.443 4.120 -0.007 0.000 0.271 11 V C 0.197 176.377 176.094 0.143 0.000 1.046 11 V CA -0.324 62.094 62.300 0.197 0.000 0.945 11 V CB 1.326 33.346 31.823 0.328 0.000 0.992 11 V HN 0.657 nan 8.190 nan 0.000 0.471 12 L N 5.028 126.337 121.223 0.144 0.000 2.334 12 L HA 0.397 4.732 4.340 -0.007 0.000 0.286 12 L C 1.085 177.970 176.870 0.026 0.000 1.108 12 L CA -0.075 54.806 54.840 0.069 0.000 0.875 12 L CB 0.721 42.820 42.059 0.067 0.000 1.246 12 L HN 0.775 nan 8.230 nan 0.000 0.439 13 A N 3.102 125.880 122.820 -0.069 0.000 2.577 13 A HA 0.604 4.920 4.320 -0.007 0.000 0.280 13 A C 0.937 178.441 177.584 -0.133 0.000 1.331 13 A CA 0.222 52.204 52.037 -0.092 0.000 0.935 13 A CB -0.229 18.634 19.000 -0.230 0.000 1.082 13 A HN 0.843 nan 8.150 nan 0.000 0.525 14 G N -2.301 106.435 108.800 -0.107 0.000 2.663 14 G HA2 0.368 4.324 3.960 -0.007 0.000 0.686 14 G HA3 0.368 4.324 3.960 -0.007 0.000 0.686 14 G C 0.290 175.121 174.900 -0.115 0.000 1.288 14 G CA -0.416 44.635 45.100 -0.081 0.000 0.836 14 G HN 1.242 nan 8.290 nan 0.000 0.584 15 G N -0.686 108.058 108.800 -0.093 0.000 3.069 15 G HA2 0.838 4.794 3.960 -0.007 0.000 0.205 15 G HA3 0.838 4.794 3.960 -0.007 0.000 0.205 15 G C 1.670 176.516 174.900 -0.090 0.000 1.771 15 G CA 2.338 47.377 45.100 -0.102 0.000 0.739 15 G HN 2.320 nan 8.290 nan 0.000 0.784 16 K N -0.535 119.819 120.400 -0.078 0.000 6.552 16 K HA -0.100 4.216 4.320 -0.007 0.000 0.431 16 K C 2.175 178.733 176.600 -0.069 0.000 0.629 16 K CA 4.092 60.339 56.287 -0.067 0.000 1.394 16 K CB -2.043 30.427 32.500 -0.051 0.000 0.877 16 K HN 2.616 nan 8.250 nan 0.000 0.885 17 A N -2.549 120.234 122.820 -0.062 0.000 2.800 17 A HA 0.183 4.498 4.320 -0.007 0.000 0.292 17 A C 1.840 179.397 177.584 -0.045 0.000 1.474 17 A CA 2.431 54.433 52.037 -0.059 0.000 0.744 17 A CB -2.569 16.380 19.000 -0.085 0.000 1.044 17 A HN 2.454 nan 8.150 nan 0.000 0.489 18 R N -1.173 119.306 120.500 -0.035 0.000 2.075 18 R HA 0.386 4.721 4.340 -0.007 0.000 0.232 18 R C 1.473 177.759 176.300 -0.023 0.000 1.126 18 R CA 2.888 58.970 56.100 -0.030 0.000 0.963 18 R CB -1.035 29.249 30.300 -0.026 0.000 0.858 18 R HN 2.316 nan 8.270 nan 0.000 0.435 19 R N -1.542 118.949 120.500 -0.016 0.000 2.598 19 R HA 0.779 5.114 4.340 -0.007 0.000 0.279 19 R C 0.856 177.149 176.300 -0.011 0.000 0.984 19 R CA 0.023 56.117 56.100 -0.011 0.000 0.999 19 R CB -0.325 29.974 30.300 -0.003 0.000 1.114 19 R HN 1.145 nan 8.270 nan 0.000 0.493 20 M N 1.953 121.548 119.600 -0.009 0.000 3.109 20 M HA 0.387 4.863 4.480 -0.007 0.000 0.305 20 M C 1.971 178.272 176.300 0.002 0.000 1.727 20 M CA 1.027 56.320 55.300 -0.011 0.000 1.558 20 M CB -1.979 30.618 32.600 -0.004 0.000 1.757 20 M HN 2.555 nan 8.290 nan 0.000 0.478 21 G N 1.792 110.585 108.800 -0.013 0.000 3.947 21 G HA2 0.014 3.970 3.960 -0.007 0.000 0.365 21 G HA3 0.014 3.970 3.960 -0.007 0.000 0.365 21 G C 1.889 176.805 174.900 0.026 0.000 1.532 21 G CA 2.046 47.149 45.100 0.005 0.000 1.426 21 G HN 3.255 nan 8.290 nan 0.000 0.794 22 G N -1.690 107.137 108.800 0.045 0.000 2.499 22 G HA2 0.119 4.075 3.960 -0.007 0.000 0.232 22 G HA3 0.119 4.075 3.960 -0.007 0.000 0.232 22 G C 0.189 175.133 174.900 0.074 0.000 1.251 22 G CA 0.804 45.934 45.100 0.049 0.000 0.917 22 G HN 1.789 nan 8.290 nan 0.000 0.580 23 V N 2.046 121.998 119.914 0.064 0.000 2.599 23 V HA 0.279 4.395 4.120 -0.007 0.000 0.300 23 V C 0.623 176.778 176.094 0.102 0.000 1.034 23 V CA 0.785 63.130 62.300 0.074 0.000 1.115 23 V CB 1.475 33.332 31.823 0.058 0.000 0.934 23 V HN 0.683 nan 8.190 nan 0.000 0.485 24 D N 4.467 124.949 120.400 0.136 0.000 2.441 24 D HA 0.124 4.760 4.640 -0.007 0.000 0.221 24 D C 0.989 177.380 176.300 0.151 0.000 1.156 24 D CA -0.166 53.945 54.000 0.185 0.000 0.896 24 D CB 0.822 41.804 40.800 0.303 0.000 1.028 24 D HN 0.560 nan 8.370 nan 0.000 0.509 25 K N 1.973 122.453 120.400 0.132 0.000 2.063 25 K HA -0.130 4.186 4.320 -0.007 0.000 0.208 25 K C 1.825 178.521 176.600 0.159 0.000 1.048 25 K CA 1.441 57.798 56.287 0.118 0.000 0.928 25 K CB -0.054 32.502 32.500 0.094 0.000 0.713 25 K HN 0.465 nan 8.250 nan 0.000 0.442 26 G N 0.489 109.431 108.800 0.237 0.000 2.470 26 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.220 26 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.220 26 G C 1.250 176.362 174.900 0.354 0.000 1.121 26 G CA 0.452 45.768 45.100 0.360 0.000 0.766 26 G HN 0.218 nan 8.290 nan 0.000 0.553 27 L N 0.144 121.486 121.223 0.197 0.000 2.567 27 L HA 0.316 4.651 4.340 -0.007 0.000 0.225 27 L C 0.719 177.630 176.870 0.068 0.000 1.119 27 L CA -0.386 54.506 54.840 0.088 0.000 0.871 27 L CB -0.101 41.932 42.059 -0.043 0.000 1.036 27 L HN 0.091 nan 8.230 nan 0.000 0.459 28 L N 0.754 122.026 121.223 0.080 0.000 2.456 28 L HA 0.044 4.380 4.340 -0.007 0.000 0.272 28 L C 0.368 177.267 176.870 0.049 0.000 1.189 28 L CA 0.383 55.255 54.840 0.053 0.000 0.846 28 L CB 0.384 42.475 42.059 0.054 0.000 1.111 28 L HN 0.124 nan 8.230 nan 0.000 0.475 29 E N 2.878 123.101 120.200 0.037 0.000 2.175 29 E HA 0.386 4.732 4.350 -0.007 0.000 0.278 29 E C -1.126 175.501 176.600 0.045 0.000 0.969 29 E CA -0.829 55.596 56.400 0.043 0.000 0.796 29 E CB 2.301 32.019 29.700 0.030 0.000 1.104 29 E HN 0.209 nan 8.360 nan 0.000 0.395 30 L N 4.492 125.756 121.223 0.068 0.000 2.319 30 L HA 0.354 4.689 4.340 -0.007 0.000 0.281 30 L C -0.662 176.304 176.870 0.160 0.000 1.005 30 L CA -0.388 54.470 54.840 0.031 0.000 0.828 30 L CB 0.660 42.557 42.059 -0.270 0.000 1.227 30 L HN 0.455 nan 8.230 nan 0.000 0.415 31 N N 4.351 123.117 118.700 0.111 0.000 2.725 31 N HA -0.217 4.519 4.740 -0.007 0.000 0.251 31 N C 0.984 176.543 175.510 0.081 0.000 1.031 31 N CA 1.294 54.408 53.050 0.106 0.000 0.720 31 N CB -1.337 37.232 38.487 0.138 0.000 0.930 31 N HN 1.280 nan 8.380 nan 0.000 0.543 32 G N -1.183 107.653 108.800 0.059 0.000 2.184 32 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.264 32 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.264 32 G C -0.010 174.891 174.900 0.000 0.000 0.975 32 G CA 0.972 46.086 45.100 0.023 0.000 0.642 32 G HN 0.740 nan 8.290 nan 0.000 0.536 33 K N 0.750 121.169 120.400 0.032 0.000 2.397 33 K HA 0.596 4.912 4.320 -0.007 0.000 0.253 33 K C -2.789 173.823 176.600 0.021 0.000 0.932 33 K CA -2.449 53.796 56.287 -0.070 0.000 0.795 33 K CB 2.206 34.528 32.500 -0.297 0.000 1.159 33 K HN -0.075 nan 8.250 nan 0.000 0.424 34 P HA -0.088 nan 4.420 nan 0.000 0.263 34 P C 0.529 177.857 177.300 0.048 0.000 1.175 34 P CA 0.229 63.324 63.100 -0.008 0.000 0.761 34 P CB 0.504 32.165 31.700 -0.066 0.000 0.794 35 L N 3.117 124.406 121.223 0.111 0.000 2.043 35 L HA -0.190 4.146 4.340 -0.007 0.000 0.212 35 L C 2.363 179.298 176.870 0.109 0.000 1.075 35 L CA 1.672 56.557 54.840 0.075 0.000 0.752 35 L CB -0.866 41.212 42.059 0.032 0.000 0.891 35 L HN 0.656 nan 8.230 nan 0.000 0.432 36 W N 0.692 122.040 121.300 0.079 0.000 2.392 36 W HA -0.243 4.414 4.660 -0.006 0.000 0.279 36 W C 1.976 178.541 176.519 0.077 0.000 1.225 36 W CA 1.148 58.558 57.345 0.108 0.000 1.233 36 W CB -0.628 28.973 29.460 0.234 0.000 1.122 36 W HN 0.247 nan 8.180 nan 0.000 0.561 37 Q N 0.093 119.291 119.800 -1.003 0.000 2.187 37 Q HA -0.136 4.199 4.340 -0.007 0.000 0.199 37 Q C 2.330 178.025 176.000 -0.508 0.000 0.957 37 Q CA 1.591 56.758 55.803 -1.061 0.000 0.857 37 Q CB -0.777 27.329 28.738 -1.054 0.000 0.929 37 Q HN 0.309 nan 8.270 nan 0.000 0.453 38 H N -0.961 117.901 119.070 -0.347 0.000 2.319 38 H HA -0.116 4.435 4.556 -0.007 0.000 0.299 38 H C 1.935 177.142 175.328 -0.200 0.000 1.092 38 H CA 1.890 57.788 56.048 -0.250 0.000 1.302 38 H CB 0.080 29.682 29.762 -0.267 0.000 1.373 38 H HN 0.174 nan 8.280 nan 0.000 0.497 39 V N 0.999 120.900 119.914 -0.022 0.000 2.307 39 V HA -0.214 3.902 4.120 -0.007 0.000 0.245 39 V C 2.861 178.953 176.094 -0.003 0.000 1.045 39 V CA 1.433 63.731 62.300 -0.002 0.000 1.024 39 V CB -0.988 30.875 31.823 0.067 0.000 0.651 39 V HN 0.449 nan 8.190 nan 0.000 0.449 40 A N 0.112 122.917 122.820 -0.024 0.000 1.902 40 A HA -0.258 4.058 4.320 -0.007 0.000 0.217 40 A C 1.976 179.516 177.584 -0.073 0.000 1.181 40 A CA 2.082 54.108 52.037 -0.017 0.000 0.623 40 A CB -0.646 18.328 19.000 -0.042 0.000 0.818 40 A HN 0.544 nan 8.150 nan 0.000 0.443 41 D N 0.141 120.454 120.400 -0.146 0.000 2.117 41 D HA -0.053 4.583 4.640 -0.007 0.000 0.197 41 D C 2.208 178.467 176.300 -0.068 0.000 0.987 41 D CA 1.501 55.429 54.000 -0.119 0.000 0.829 41 D CB -0.486 40.212 40.800 -0.170 0.000 0.961 41 D HN 0.436 nan 8.370 nan 0.000 0.460 42 A N 0.709 123.496 122.820 -0.056 0.000 1.902 42 A HA -0.117 4.199 4.320 -0.007 0.000 0.217 42 A C 2.388 179.966 177.584 -0.010 0.000 1.181 42 A CA 0.888 52.908 52.037 -0.028 0.000 0.623 42 A CB -0.736 18.244 19.000 -0.033 0.000 0.818 42 A HN 0.203 nan 8.150 nan 0.000 0.443 43 L N -1.266 119.955 121.223 -0.003 0.000 2.056 43 L HA -0.170 4.166 4.340 -0.007 0.000 0.207 43 L C 2.787 179.662 176.870 0.007 0.000 1.078 43 L CA 1.401 56.248 54.840 0.011 0.000 0.749 43 L CB -0.491 41.582 42.059 0.023 0.000 0.901 43 L HN 0.401 nan 8.230 nan 0.000 0.433 44 M N -1.003 118.596 119.600 -0.002 0.000 2.374 44 M HA -0.145 4.331 4.480 -0.007 0.000 0.264 44 M C 2.183 178.483 176.300 0.000 0.000 1.067 44 M CA 1.356 56.656 55.300 0.001 0.000 1.103 44 M CB -0.572 32.023 32.600 -0.008 0.000 1.402 44 M HN 0.227 nan 8.290 nan 0.000 0.444 45 T N 1.124 115.675 114.554 -0.005 0.000 2.737 45 T HA -0.208 4.138 4.350 -0.007 0.000 0.269 45 T C 1.725 176.430 174.700 0.009 0.000 1.040 45 T CA 1.696 63.797 62.100 0.000 0.000 1.142 45 T CB -0.217 68.651 68.868 0.001 0.000 0.861 45 T HN 0.635 nan 8.240 nan 0.000 0.456 46 Q N -0.316 119.493 119.800 0.014 0.000 2.317 46 Q HA 0.328 4.664 4.340 -0.007 0.000 0.220 46 Q C 0.205 176.215 176.000 0.016 0.000 0.873 46 Q CA 0.131 55.946 55.803 0.019 0.000 0.936 46 Q CB 0.369 29.126 28.738 0.031 0.000 1.105 46 Q HN 0.375 nan 8.270 nan 0.000 0.520 47 L N 0.624 121.857 121.223 0.016 0.000 2.445 47 L HA 0.354 4.689 4.340 -0.007 0.000 0.262 47 L C 0.250 177.139 176.870 0.032 0.000 0.974 47 L CA -0.574 54.278 54.840 0.020 0.000 0.822 47 L CB 2.437 44.505 42.059 0.015 0.000 1.339 47 L HN -0.079 nan 8.230 nan 0.000 0.409 48 S N -0.913 114.816 115.700 0.048 0.000 2.414 48 S HA -0.079 4.387 4.470 -0.007 0.000 0.227 48 S C 0.193 174.867 174.600 0.123 0.000 1.022 48 S CA 0.872 59.112 58.200 0.068 0.000 0.958 48 S CB -0.190 63.045 63.200 0.058 0.000 0.797 48 S HN 0.584 nan 8.310 nan 0.000 0.493 49 H N 0.811 119.887 119.070 0.009 0.000 2.638 49 H HA 0.626 5.178 4.556 -0.007 0.000 0.317 49 H C -1.381 173.967 175.328 0.034 0.000 1.006 49 H CA -0.608 55.452 56.048 0.020 0.000 1.222 49 H CB 0.614 30.381 29.762 0.008 0.000 1.419 49 H HN -0.133 nan 8.280 nan 0.000 0.489 50 V N 6.791 126.575 119.914 -0.217 0.000 2.638 50 V HA 0.476 4.592 4.120 -0.007 0.000 0.306 50 V C -0.319 175.678 176.094 -0.162 0.000 1.052 50 V CA -0.638 61.566 62.300 -0.160 0.000 0.885 50 V CB 1.618 33.433 31.823 -0.014 0.000 0.999 50 V HN 0.724 nan 8.190 nan 0.000 0.424 51 V N 2.893 122.734 119.914 -0.122 0.000 3.158 51 V HA 0.929 5.045 4.120 -0.007 0.000 0.315 51 V C -0.930 175.195 176.094 0.050 0.000 1.148 51 V CA -0.910 61.368 62.300 -0.038 0.000 1.042 51 V CB 2.224 34.009 31.823 -0.065 0.000 1.101 51 V HN 0.749 nan 8.190 nan 0.000 0.448 52 V N 1.563 121.485 119.914 0.013 0.000 2.709 52 V HA 0.525 4.641 4.120 -0.007 0.000 0.308 52 V C -0.689 175.312 176.094 -0.156 0.000 1.062 52 V CA -0.533 61.732 62.300 -0.059 0.000 0.901 52 V CB 1.614 33.313 31.823 -0.205 0.000 1.003 52 V HN 1.178 nan 8.190 nan 0.000 0.425 53 N N 5.162 123.774 118.700 -0.147 0.000 2.426 53 N HA 0.699 5.435 4.740 -0.007 0.000 0.257 53 N C -0.673 174.630 175.510 -0.346 0.000 1.002 53 N CA 0.124 53.065 53.050 -0.182 0.000 0.942 53 N CB 1.474 39.911 38.487 -0.084 0.000 1.112 53 N HN 0.948 nan 8.380 nan 0.000 0.499 54 A N 3.662 126.215 122.820 -0.444 0.000 2.486 54 A HA 0.390 4.706 4.320 -0.007 0.000 0.300 54 A C -0.365 176.984 177.584 -0.391 0.000 1.048 54 A CA -0.757 50.903 52.037 -0.629 0.000 0.696 54 A CB 1.318 19.483 19.000 -1.393 0.000 1.278 54 A HN 0.814 nan 8.150 nan 0.000 0.405 55 N N 0.255 118.768 118.700 -0.311 0.000 2.181 55 N HA 0.118 4.854 4.740 -0.007 0.000 0.207 55 N C -0.135 175.255 175.510 -0.200 0.000 1.182 55 N CA 0.334 53.257 53.050 -0.212 0.000 0.893 55 N CB 0.866 39.253 38.487 -0.166 0.000 1.032 55 N HN 0.650 nan 8.380 nan 0.000 0.513 56 R N -0.376 119.990 120.500 -0.224 0.000 2.854 56 R HA 0.354 4.690 4.340 -0.007 0.000 0.271 56 R C -0.472 175.735 176.300 -0.156 0.000 0.996 56 R CA -0.653 55.264 56.100 -0.305 0.000 0.961 56 R CB 1.077 31.105 30.300 -0.453 0.000 1.182 56 R HN 0.201 nan 8.270 nan 0.000 0.479 57 H N 0.269 119.381 119.070 0.070 0.000 2.655 57 H HA -0.193 4.359 4.556 -0.006 0.000 0.313 57 H C 0.557 175.992 175.328 0.177 0.000 1.141 57 H CA 0.173 56.288 56.048 0.111 0.000 1.138 57 H CB -1.221 28.616 29.762 0.125 0.000 1.446 57 H HN 0.605 nan 8.280 nan 0.000 0.415 58 Q N 0.145 120.039 119.800 0.156 0.000 2.135 58 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 58 Q C 2.617 178.698 176.000 0.136 0.000 0.981 58 Q CA 2.179 58.048 55.803 0.110 0.000 0.856 58 Q CB -0.037 28.697 28.738 -0.006 0.000 0.902 58 Q HN 0.871 nan 8.270 nan 0.000 0.425 59 E N 0.730 120.997 120.200 0.111 0.000 2.118 59 E HA -0.173 4.172 4.350 -0.007 0.000 0.195 59 E C 1.704 178.361 176.600 0.095 0.000 0.992 59 E CA 1.511 57.964 56.400 0.088 0.000 0.804 59 E CB -0.658 29.083 29.700 0.068 0.000 0.741 59 E HN 0.272 nan 8.360 nan 0.000 0.458 60 I N -0.084 120.547 120.570 0.102 0.000 2.163 60 I HA -0.161 4.005 4.170 -0.007 0.000 0.240 60 I C 2.497 178.637 176.117 0.039 0.000 1.081 60 I CA 1.135 62.456 61.300 0.034 0.000 1.353 60 I CB -1.554 36.416 38.000 -0.049 0.000 1.054 60 I HN 0.354 nan 8.210 nan 0.000 0.407 61 Y N 1.611 121.909 120.300 -0.004 0.000 2.207 61 Y HA -0.246 4.300 4.550 -0.007 0.000 0.287 61 Y C 2.770 178.681 175.900 0.020 0.000 1.156 61 Y CA 1.461 59.483 58.100 -0.129 0.000 1.182 61 Y CB -0.660 37.525 38.460 -0.458 0.000 0.979 61 Y HN 0.324 nan 8.280 nan 0.000 0.521 62 Q N -0.548 119.352 119.800 0.167 0.000 2.291 62 Q HA -0.118 4.218 4.340 -0.007 0.000 0.205 62 Q C 2.465 178.548 176.000 0.138 0.000 0.970 62 Q CA 0.794 56.675 55.803 0.131 0.000 0.876 62 Q CB -0.281 28.508 28.738 0.086 0.000 0.935 62 Q HN 0.539 nan 8.270 nan 0.000 0.455 63 A N 1.396 124.300 122.820 0.139 0.000 1.978 63 A HA -0.176 4.140 4.320 -0.007 0.000 0.220 63 A C 2.184 179.840 177.584 0.121 0.000 1.170 63 A CA 1.672 53.774 52.037 0.109 0.000 0.636 63 A CB -0.415 18.635 19.000 0.083 0.000 0.810 63 A HN 0.421 nan 8.150 nan 0.000 0.448 64 S N -2.114 113.702 115.700 0.193 0.000 2.603 64 S HA 0.385 4.851 4.470 -0.007 0.000 0.220 64 S C 1.384 176.067 174.600 0.138 0.000 0.967 64 S CA 0.959 59.249 58.200 0.151 0.000 0.920 64 S CB -0.246 63.041 63.200 0.145 0.000 0.773 64 S HN 1.866 nan 8.310 nan 0.000 0.529 65 G N 0.713 109.599 108.800 0.143 0.000 2.176 65 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.253 65 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.253 65 G C -0.029 174.949 174.900 0.130 0.000 0.979 65 G CA 0.177 45.344 45.100 0.112 0.000 0.641 65 G HN 0.521 nan 8.290 nan 0.000 0.530 66 L N 0.368 121.702 121.223 0.185 0.000 2.439 66 L HA 0.411 4.747 4.340 -0.007 0.000 0.261 66 L C 1.134 178.082 176.870 0.130 0.000 1.153 66 L CA -0.749 54.195 54.840 0.174 0.000 0.808 66 L CB 0.878 43.092 42.059 0.258 0.000 1.126 66 L HN 0.151 nan 8.230 nan 0.000 0.460 67 K N 1.255 121.715 120.400 0.101 0.000 2.451 67 K HA 0.224 4.540 4.320 -0.007 0.000 0.280 67 K C -1.099 175.518 176.600 0.028 0.000 1.020 67 K CA -0.288 56.042 56.287 0.072 0.000 1.008 67 K CB 0.703 33.258 32.500 0.091 0.000 0.917 67 K HN 0.319 nan 8.250 nan 0.000 0.478 68 V N 6.930 126.843 119.914 -0.001 0.000 2.384 68 V HA 0.350 4.466 4.120 -0.007 0.000 0.287 68 V C -0.057 175.995 176.094 -0.070 0.000 1.020 68 V CA -0.722 61.534 62.300 -0.073 0.000 0.850 68 V CB 1.245 33.016 31.823 -0.087 0.000 0.987 68 V HN 0.667 nan 8.190 nan 0.000 0.436 69 I N 4.522 125.036 120.570 -0.093 0.000 2.362 69 I HA 0.416 4.582 4.170 -0.007 0.000 0.289 69 I C 0.281 176.333 176.117 -0.107 0.000 0.994 69 I CA -0.325 60.934 61.300 -0.069 0.000 1.158 69 I CB 1.594 39.574 38.000 -0.033 0.000 1.315 69 I HN 0.619 nan 8.210 nan 0.000 0.451 70 E N 4.388 124.532 120.200 -0.094 0.000 2.283 70 E HA 0.241 4.587 4.350 -0.007 0.000 0.267 70 E C -1.105 175.439 176.600 -0.092 0.000 1.045 70 E CA -0.910 55.425 56.400 -0.108 0.000 0.884 70 E CB 1.100 30.742 29.700 -0.097 0.000 1.106 70 E HN 0.394 nan 8.360 nan 0.000 0.408 71 D N 1.182 121.520 120.400 -0.102 0.000 2.372 71 D HA 0.012 4.648 4.640 -0.007 0.000 0.243 71 D C 0.003 176.248 176.300 -0.093 0.000 1.121 71 D CA -0.002 53.942 54.000 -0.093 0.000 0.898 71 D CB 0.775 41.514 40.800 -0.102 0.000 1.202 71 D HN 0.342 nan 8.370 nan 0.000 0.428 72 S N 1.322 116.969 115.700 -0.087 0.000 2.563 72 S HA -0.039 4.426 4.470 -0.007 0.000 0.284 72 S C 1.598 176.110 174.600 -0.147 0.000 1.331 72 S CA -0.773 57.366 58.200 -0.101 0.000 1.047 72 S CB 0.402 63.550 63.200 -0.087 0.000 0.859 72 S HN 0.562 nan 8.310 nan 0.000 0.514 73 L N 0.719 121.861 121.223 -0.135 0.000 2.349 73 L HA 0.007 4.343 4.340 -0.007 0.000 0.220 73 L C 2.233 178.971 176.870 -0.221 0.000 1.130 73 L CA 1.704 56.455 54.840 -0.148 0.000 0.791 73 L CB -1.589 40.405 42.059 -0.109 0.000 0.918 73 L HN 0.855 nan 8.230 nan 0.000 0.444 74 A N 0.813 123.444 122.820 -0.314 0.000 1.997 74 A HA -0.323 3.992 4.320 -0.007 0.000 0.221 74 A C 1.210 178.410 177.584 -0.640 0.000 1.172 74 A CA 1.784 53.477 52.037 -0.575 0.000 0.645 74 A CB -0.738 17.695 19.000 -0.944 0.000 0.813 74 A HN 0.807 nan 8.150 nan 0.000 0.454 75 D N -3.699 116.431 120.400 -0.450 0.000 2.746 75 D HA -0.154 4.481 4.640 -0.007 0.000 0.236 75 D C -0.805 175.350 176.300 -0.242 0.000 1.129 75 D CA 0.446 54.279 54.000 -0.278 0.000 0.691 75 D CB -1.950 38.733 40.800 -0.195 0.000 1.077 75 D HN 0.426 nan 8.370 nan 0.000 0.432 76 Y N -0.113 120.138 120.300 -0.082 0.000 2.457 76 Y HA 0.365 4.912 4.550 -0.006 0.000 0.341 76 Y C -1.166 174.679 175.900 -0.091 0.000 1.240 76 Y CA -1.429 56.618 58.100 -0.089 0.000 1.437 76 Y CB -0.038 38.362 38.460 -0.099 0.000 1.328 76 Y HN 0.062 nan 8.280 nan 0.000 0.588 77 P HA 0.434 nan 4.420 nan 0.000 0.288 77 P C 0.016 177.306 177.300 -0.016 0.000 1.267 77 P CA 0.030 63.138 63.100 0.014 0.000 0.815 77 P CB 1.659 33.358 31.700 -0.001 0.000 0.989 78 G N 3.871 112.650 108.800 -0.036 0.000 2.728 78 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.294 78 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.294 78 G C -2.161 172.691 174.900 -0.080 0.000 1.342 78 G CA -0.368 44.700 45.100 -0.053 0.000 0.866 78 G HN 0.327 nan 8.290 nan 0.000 0.534 79 P HA 0.054 nan 4.420 nan 0.000 0.220 79 P C 2.168 179.341 177.300 -0.211 0.000 1.148 79 P CA 0.976 63.993 63.100 -0.137 0.000 0.803 79 P CB 0.006 31.629 31.700 -0.128 0.000 0.782 80 L N -1.125 119.966 121.223 -0.220 0.000 2.201 80 L HA -0.099 4.237 4.340 -0.007 0.000 0.212 80 L C 2.429 179.131 176.870 -0.280 0.000 1.105 80 L CA 1.145 55.791 54.840 -0.324 0.000 0.775 80 L CB -1.038 40.802 42.059 -0.366 0.000 0.913 80 L HN -0.038 nan 8.230 nan 0.000 0.440 81 A N 0.460 123.182 122.820 -0.162 0.000 1.933 81 A HA -0.100 4.215 4.320 -0.007 0.000 0.218 81 A C 2.408 179.923 177.584 -0.115 0.000 1.175 81 A CA 1.699 53.694 52.037 -0.070 0.000 0.628 81 A CB -1.040 17.971 19.000 0.018 0.000 0.814 81 A HN 0.422 nan 8.150 nan 0.000 0.444 82 G N -0.895 107.809 108.800 -0.159 0.000 2.403 82 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.216 82 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.216 82 G C 1.629 176.393 174.900 -0.227 0.000 1.154 82 G CA 0.968 45.971 45.100 -0.161 0.000 0.784 82 G HN 0.442 nan 8.290 nan 0.000 0.538 83 M N -0.296 119.050 119.600 -0.424 0.000 2.065 83 M HA -0.040 4.436 4.480 -0.007 0.000 0.259 83 M C 2.452 178.536 176.300 -0.359 0.000 1.069 83 M CA 1.202 56.084 55.300 -0.696 0.000 1.110 83 M CB -0.405 31.571 32.600 -1.041 0.000 1.328 83 M HN 0.280 nan 8.290 nan 0.000 0.405 84 L N -0.028 121.022 121.223 -0.288 0.000 2.017 84 L HA -0.142 4.194 4.340 -0.007 0.000 0.208 84 L C 2.412 179.209 176.870 -0.122 0.000 1.073 84 L CA 1.910 56.637 54.840 -0.187 0.000 0.745 84 L CB -0.767 41.199 42.059 -0.154 0.000 0.894 84 L HN 0.153 nan 8.230 nan 0.000 0.432 85 S N -1.024 114.617 115.700 -0.098 0.000 2.370 85 S HA -0.189 4.277 4.470 -0.007 0.000 0.226 85 S C 1.961 176.519 174.600 -0.069 0.000 1.033 85 S CA 1.520 59.680 58.200 -0.067 0.000 1.011 85 S CB -0.513 62.646 63.200 -0.068 0.000 0.852 85 S HN 0.371 nan 8.310 nan 0.000 0.457 86 V N 2.101 121.966 119.914 -0.082 0.000 2.343 86 V HA -0.186 3.929 4.120 -0.007 0.000 0.247 86 V C 2.213 178.191 176.094 -0.194 0.000 1.051 86 V CA 1.722 63.976 62.300 -0.077 0.000 1.036 86 V CB -0.644 31.191 31.823 0.019 0.000 0.654 86 V HN 0.497 nan 8.190 nan 0.000 0.451 87 M N -0.756 118.647 119.600 -0.328 0.000 2.213 87 M HA -0.227 4.248 4.480 -0.007 0.000 0.263 87 M C 2.242 178.498 176.300 -0.072 0.000 1.062 87 M CA 1.713 56.799 55.300 -0.356 0.000 1.105 87 M CB -0.475 31.948 32.600 -0.295 0.000 1.385 87 M HN 0.381 nan 8.290 nan 0.000 0.417 88 Q N -0.003 119.765 119.800 -0.053 0.000 2.297 88 Q HA -0.129 4.207 4.340 -0.007 0.000 0.204 88 Q C 1.132 177.144 176.000 0.020 0.000 0.962 88 Q CA 0.891 56.691 55.803 -0.005 0.000 0.879 88 Q CB 0.075 28.806 28.738 -0.011 0.000 0.947 88 Q HN 0.641 nan 8.270 nan 0.000 0.462 89 Q N -0.473 119.341 119.800 0.024 0.000 2.194 89 Q HA 0.146 4.482 4.340 -0.007 0.000 0.214 89 Q C -0.539 175.524 176.000 0.105 0.000 0.838 89 Q CA 0.067 55.900 55.803 0.050 0.000 0.972 89 Q CB 1.148 29.903 28.738 0.028 0.000 1.131 89 Q HN 0.044 nan 8.270 nan 0.000 0.498 90 E N 0.317 120.615 120.200 0.163 0.000 2.308 90 E HA 0.503 4.849 4.350 -0.007 0.000 0.275 90 E C -1.161 175.631 176.600 0.319 0.000 0.890 90 E CA -0.359 56.208 56.400 0.279 0.000 0.754 90 E CB 2.047 32.024 29.700 0.461 0.000 1.207 90 E HN 0.171 nan 8.360 nan 0.000 0.426 91 A N 1.094 124.041 122.820 0.211 0.000 2.249 91 A HA 0.834 5.149 4.320 -0.007 0.000 0.281 91 A C 0.479 178.119 177.584 0.093 0.000 1.127 91 A CA 0.445 52.566 52.037 0.141 0.000 0.833 91 A CB 0.193 19.231 19.000 0.063 0.000 1.140 91 A HN 0.825 nan 8.150 nan 0.000 0.502 92 G N -1.245 107.564 108.800 0.015 0.000 2.784 92 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.686 92 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.686 92 G C -0.157 174.628 174.900 -0.192 0.000 1.156 92 G CA 0.154 45.191 45.100 -0.105 0.000 0.757 92 G HN 0.707 nan 8.290 nan 0.000 0.642 93 E N -0.493 119.603 120.200 -0.173 0.000 2.318 93 E HA 0.145 4.491 4.350 -0.007 0.000 0.193 93 E C 0.134 176.449 176.600 -0.475 0.000 0.998 93 E CA 0.609 56.862 56.400 -0.246 0.000 0.859 93 E CB 0.370 29.970 29.700 -0.167 0.000 0.812 93 E HN 0.513 nan 8.360 nan 0.000 0.492 94 W N -0.382 120.737 121.300 -0.302 0.000 2.915 94 W HA 0.471 5.128 4.660 -0.007 0.000 0.337 94 W C -0.983 175.181 176.519 -0.593 0.000 1.102 94 W CA -0.723 56.478 57.345 -0.240 0.000 1.224 94 W CB 1.094 30.480 29.460 -0.125 0.000 1.416 94 W HN -0.227 nan 8.180 nan 0.000 0.503 95 F N 3.222 123.266 119.950 0.157 0.000 2.556 95 F HA 0.472 4.996 4.527 -0.006 0.000 0.314 95 F C -0.567 175.102 175.800 -0.218 0.000 1.106 95 F CA -1.135 56.752 58.000 -0.188 0.000 0.911 95 F CB 1.480 40.153 39.000 -0.545 0.000 1.190 95 F HN -0.045 nan 8.300 nan 0.000 0.448 96 L N 4.754 125.912 121.223 -0.107 0.000 2.277 96 L HA 0.586 4.922 4.340 -0.007 0.000 0.284 96 L C -1.424 175.358 176.870 -0.148 0.000 1.028 96 L CA -0.403 54.411 54.840 -0.043 0.000 0.835 96 L CB -0.348 41.721 42.059 0.017 0.000 1.215 96 L HN 0.332 nan 8.230 nan 0.000 0.425 97 F N 4.134 124.187 119.950 0.172 0.000 2.375 97 F HA 0.577 5.100 4.527 -0.007 0.000 0.333 97 F C 0.546 176.405 175.800 0.098 0.000 1.104 97 F CA -0.157 57.916 58.000 0.120 0.000 1.149 97 F CB 1.325 40.379 39.000 0.090 0.000 1.190 97 F HN 0.547 nan 8.300 nan 0.000 0.533 98 C N 5.694 125.157 119.300 0.271 0.000 2.752 98 C HA 0.502 4.957 4.460 -0.007 0.000 0.360 98 C C -2.611 172.477 174.990 0.164 0.000 1.081 98 C CA -1.762 57.366 59.018 0.183 0.000 1.272 98 C CB 1.284 29.101 27.740 0.127 0.000 1.754 98 C HN 0.577 nan 8.230 nan 0.000 0.483 99 P HA 0.128 nan 4.420 nan 0.000 0.270 99 P C 0.902 178.270 177.300 0.114 0.000 1.223 99 P CA 0.102 63.268 63.100 0.109 0.000 0.785 99 P CB 0.284 32.038 31.700 0.089 0.000 0.923 100 C N -0.878 118.499 119.300 0.129 0.000 2.539 100 C HA 0.053 4.509 4.460 -0.007 0.000 0.271 100 C C 1.218 176.272 174.990 0.107 0.000 1.412 100 C CA 0.417 59.543 59.018 0.181 0.000 1.729 100 C CB -1.950 25.946 27.740 0.261 0.000 1.739 100 C HN 0.551 nan 8.230 nan 0.000 0.570 101 D N 0.639 121.074 120.400 0.058 0.000 2.402 101 D HA 0.046 4.682 4.640 -0.007 0.000 0.216 101 D C 0.502 176.762 176.300 -0.067 0.000 1.128 101 D CA 0.304 54.305 54.000 0.002 0.000 0.833 101 D CB -0.650 40.168 40.800 0.029 0.000 0.971 101 D HN 0.587 nan 8.370 nan 0.000 0.503 102 T N -1.429 113.079 114.554 -0.077 0.000 3.331 102 T HA 0.343 4.689 4.350 -0.007 0.000 0.381 102 T C -2.013 172.532 174.700 -0.258 0.000 1.656 102 T CA -1.436 60.579 62.100 -0.141 0.000 1.453 102 T CB 1.635 70.482 68.868 -0.035 0.000 1.066 102 T HN -0.201 nan 8.240 nan 0.000 0.655 103 P HA 0.001 nan 4.420 nan 0.000 0.233 103 P C 0.020 176.942 177.300 -0.631 0.000 1.167 103 P CA 0.433 63.178 63.100 -0.593 0.000 0.770 103 P CB -0.139 30.982 31.700 -0.966 0.000 0.837 104 Y N 0.484 120.621 120.300 -0.272 0.000 2.571 104 Y HA 0.242 4.788 4.550 -0.007 0.000 0.275 104 Y C 1.505 177.212 175.900 -0.321 0.000 1.179 104 Y CA -1.565 56.373 58.100 -0.271 0.000 1.242 104 Y CB -1.104 37.160 38.460 -0.328 0.000 1.126 104 Y HN -0.079 nan 8.280 nan 0.000 0.524 105 I N 0.791 121.218 120.570 -0.238 0.000 2.872 105 I HA 0.153 4.319 4.170 -0.007 0.000 0.291 105 I C -2.212 173.790 176.117 -0.191 0.000 1.216 105 I CA -1.760 59.321 61.300 -0.365 0.000 1.424 105 I CB 0.250 38.125 38.000 -0.209 0.000 1.351 105 I HN -0.087 nan 8.210 nan 0.000 0.592 106 P HA 0.301 nan 4.420 nan 0.000 0.281 106 P C -2.329 175.025 177.300 0.090 0.000 1.264 106 P CA -1.788 61.337 63.100 0.041 0.000 0.824 106 P CB 0.823 32.691 31.700 0.278 0.000 1.092 107 P HA -0.059 nan 4.420 nan 0.000 0.237 107 P C 0.442 177.808 177.300 0.110 0.000 1.178 107 P CA 1.079 64.224 63.100 0.075 0.000 0.766 107 P CB -0.073 31.654 31.700 0.045 0.000 0.876 108 D N -1.162 119.352 120.400 0.190 0.000 2.424 108 D HA -0.010 4.626 4.640 -0.007 0.000 0.220 108 D C 1.557 178.045 176.300 0.313 0.000 1.150 108 D CA -0.474 53.653 54.000 0.213 0.000 0.831 108 D CB -0.628 40.300 40.800 0.213 0.000 0.981 108 D HN -0.053 nan 8.370 nan 0.000 0.500 109 L N 1.751 123.155 121.223 0.302 0.000 1.978 109 L HA -0.149 4.187 4.340 -0.007 0.000 0.218 109 L C 2.315 179.331 176.870 0.243 0.000 1.075 109 L CA 2.574 57.588 54.840 0.290 0.000 0.767 109 L CB -1.001 41.131 42.059 0.123 0.000 0.890 109 L HN 0.140 nan 8.230 nan 0.000 0.434 110 A N -1.008 121.894 122.820 0.137 0.000 1.898 110 A HA -0.006 4.309 4.320 -0.007 0.000 0.216 110 A C 2.413 180.041 177.584 0.073 0.000 1.181 110 A CA 1.755 53.840 52.037 0.079 0.000 0.620 110 A CB -1.157 17.862 19.000 0.032 0.000 0.819 110 A HN 0.612 nan 8.150 nan 0.000 0.442 111 A N -0.066 122.806 122.820 0.087 0.000 1.877 111 A HA -0.187 4.129 4.320 -0.007 0.000 0.216 111 A C 2.262 179.895 177.584 0.081 0.000 1.186 111 A CA 1.918 53.992 52.037 0.061 0.000 0.620 111 A CB -0.488 18.541 19.000 0.049 0.000 0.822 111 A HN 0.560 nan 8.150 nan 0.000 0.443 112 R N -0.443 120.128 120.500 0.118 0.000 2.075 112 R HA 0.009 4.345 4.340 -0.007 0.000 0.232 112 R C 2.016 178.391 176.300 0.125 0.000 1.126 112 R CA 1.311 57.442 56.100 0.052 0.000 0.963 112 R CB -0.417 29.783 30.300 -0.167 0.000 0.858 112 R HN 0.494 nan 8.270 nan 0.000 0.435 113 L N 1.025 122.389 121.223 0.235 0.000 2.012 113 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 113 L C 2.607 179.493 176.870 0.027 0.000 1.073 113 L CA 1.740 56.671 54.840 0.151 0.000 0.748 113 L CB -0.832 41.309 42.059 0.138 0.000 0.891 113 L HN 0.450 nan 8.230 nan 0.000 0.431 114 N N -0.610 118.079 118.700 -0.019 0.000 2.069 114 N HA -0.303 4.433 4.740 -0.007 0.000 0.191 114 N C 2.086 177.567 175.510 -0.048 0.000 1.031 114 N CA 1.524 54.503 53.050 -0.117 0.000 0.852 114 N CB -0.163 38.231 38.487 -0.155 0.000 1.018 114 N HN 0.454 nan 8.380 nan 0.000 0.423 115 H N 0.168 119.200 119.070 -0.064 0.000 2.421 115 H HA -0.029 4.523 4.556 -0.007 0.000 0.298 115 H C 0.926 176.233 175.328 -0.035 0.000 1.087 115 H CA 1.221 57.238 56.048 -0.051 0.000 1.330 115 H CB 0.379 30.113 29.762 -0.048 0.000 1.388 115 H HN 0.350 nan 8.280 nan 0.000 0.526 116 Q N 0.363 120.201 119.800 0.064 0.000 2.319 116 Q HA 0.038 4.374 4.340 -0.007 0.000 0.202 116 Q C 2.148 178.209 176.000 0.102 0.000 0.896 116 Q CA -0.120 55.724 55.803 0.067 0.000 0.942 116 Q CB 0.189 28.991 28.738 0.106 0.000 1.083 116 Q HN 0.456 nan 8.270 nan 0.000 0.510 117 R N 1.774 122.287 120.500 0.021 0.000 2.091 117 R HA -0.119 4.217 4.340 -0.007 0.000 0.238 117 R C 0.086 176.482 176.300 0.161 0.000 1.136 117 R CA 0.980 57.106 56.100 0.043 0.000 0.959 117 R CB 0.028 30.302 30.300 -0.043 0.000 0.856 117 R HN 0.077 nan 8.270 nan 0.000 0.437 118 K N 0.570 121.002 120.400 0.053 0.000 3.311 118 K HA -0.240 4.076 4.320 -0.007 0.000 0.270 118 K C -0.542 176.098 176.600 0.067 0.000 0.927 118 K CA 0.908 57.212 56.287 0.028 0.000 0.706 118 K CB -1.210 31.280 32.500 -0.017 0.000 1.418 118 K HN 0.522 nan 8.250 nan 0.000 0.459 119 D N -3.471 116.976 120.400 0.078 0.000 2.653 119 D HA -0.215 4.421 4.640 -0.007 0.000 0.184 119 D C 0.196 176.581 176.300 0.141 0.000 0.993 119 D CA 1.691 55.751 54.000 0.100 0.000 1.027 119 D CB -0.748 40.088 40.800 0.061 0.000 1.089 119 D HN 0.722 nan 8.370 nan 0.000 0.447 120 A N 0.479 123.404 122.820 0.176 0.000 2.407 120 A HA 0.467 4.782 4.320 -0.007 0.000 0.248 120 A C -1.059 176.659 177.584 0.223 0.000 1.082 120 A CA -0.417 51.730 52.037 0.183 0.000 0.785 120 A CB 0.479 19.605 19.000 0.211 0.000 1.020 120 A HN 0.051 nan 8.150 nan 0.000 0.489 121 P HA 0.093 nan 4.420 nan 0.000 0.240 121 P C -0.306 177.144 177.300 0.250 0.000 1.190 121 P CA 0.692 63.904 63.100 0.186 0.000 0.781 121 P CB -0.014 31.728 31.700 0.070 0.000 0.931 122 V N -0.254 119.797 119.914 0.229 0.000 2.851 122 V HA 0.477 4.593 4.120 -0.007 0.000 0.307 122 V C -0.214 175.969 176.094 0.148 0.000 1.129 122 V CA -1.172 61.291 62.300 0.272 0.000 0.932 122 V CB 2.168 34.169 31.823 0.297 0.000 1.024 122 V HN -0.067 nan 8.190 nan 0.000 0.426 123 V N 0.358 120.341 119.914 0.115 0.000 3.040 123 V HA 0.984 5.099 4.120 -0.007 0.000 0.312 123 V C -1.085 175.085 176.094 0.126 0.000 1.115 123 V CA -0.692 61.525 62.300 -0.139 0.000 0.998 123 V CB 1.860 33.460 31.823 -0.372 0.000 1.042 123 V HN 1.315 nan 8.190 nan 0.000 0.433 124 W N 0.883 122.168 121.300 -0.023 0.000 3.040 124 W HA 0.887 5.543 4.660 -0.006 0.000 0.344 124 W C -1.671 174.839 176.519 -0.014 0.000 1.201 124 W CA -1.406 55.943 57.345 0.006 0.000 1.119 124 W CB 0.990 30.469 29.460 0.032 0.000 1.478 124 W HN 0.487 nan 8.180 nan 0.000 0.586 125 V N 2.887 122.867 119.914 0.111 0.000 2.498 125 V HA 0.157 4.273 4.120 -0.007 0.000 0.279 125 V C -0.203 175.938 176.094 0.079 0.000 1.048 125 V CA -0.198 61.992 62.300 -0.183 0.000 0.967 125 V CB 0.415 31.747 31.823 -0.819 0.000 0.988 125 V HN 0.632 nan 8.190 nan 0.000 0.473 126 H N 4.646 123.699 119.070 -0.027 0.000 2.539 126 H HA 0.288 4.840 4.556 -0.007 0.000 0.332 126 H C -0.187 175.168 175.328 0.046 0.000 1.031 126 H CA -0.695 55.401 56.048 0.081 0.000 1.206 126 H CB 1.892 31.703 29.762 0.081 0.000 1.446 126 H HN 0.858 nan 8.280 nan 0.000 0.496 127 D N 2.528 122.876 120.400 -0.087 0.000 2.342 127 D HA 0.134 4.770 4.640 -0.007 0.000 0.221 127 D C 1.451 177.864 176.300 0.188 0.000 1.101 127 D CA 0.527 54.563 54.000 0.061 0.000 0.837 127 D CB 0.373 41.243 40.800 0.117 0.000 0.938 127 D HN 0.880 nan 8.370 nan 0.000 0.508 128 G N -0.836 108.151 108.800 0.312 0.000 2.308 128 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.221 128 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.221 128 G C 0.997 176.080 174.900 0.305 0.000 1.032 128 G CA 0.384 45.679 45.100 0.326 0.000 0.623 128 G HN 0.355 nan 8.290 nan 0.000 0.506 129 E N 0.190 120.463 120.200 0.122 0.000 2.332 129 E HA 0.373 4.719 4.350 -0.007 0.000 0.202 129 E C 0.964 177.535 176.600 -0.048 0.000 0.877 129 E CA 1.422 57.871 56.400 0.082 0.000 0.979 129 E CB 0.287 30.032 29.700 0.075 0.000 0.969 129 E HN 1.080 nan 8.360 nan 0.000 0.495 130 R N -0.540 119.749 120.500 -0.351 0.000 2.710 130 R HA 0.443 4.779 4.340 -0.007 0.000 0.270 130 R C -1.331 174.606 176.300 -0.605 0.000 1.021 130 R CA -0.819 55.042 56.100 -0.398 0.000 0.889 130 R CB 0.783 30.939 30.300 -0.241 0.000 1.243 130 R HN -0.046 nan 8.270 nan 0.000 0.464 131 D N 1.397 121.659 120.400 -0.230 0.000 2.372 131 D HA 0.116 4.752 4.640 -0.007 0.000 0.243 131 D C -0.366 175.829 176.300 -0.175 0.000 1.121 131 D CA 0.286 54.320 54.000 0.057 0.000 0.898 131 D CB 0.790 41.742 40.800 0.254 0.000 1.202 131 D HN 0.442 nan 8.370 nan 0.000 0.428 132 H N 1.703 120.809 119.070 0.061 0.000 2.418 132 H HA 0.154 4.705 4.556 -0.007 0.000 0.238 132 H C -1.617 173.720 175.328 0.015 0.000 1.403 132 H CA -1.445 54.602 56.048 -0.003 0.000 1.419 132 H CB 1.385 31.115 29.762 -0.053 0.000 1.463 132 H HN 0.226 nan 8.280 nan 0.000 0.515 133 P HA -0.100 nan 4.420 nan 0.000 0.228 133 P C 1.350 178.595 177.300 -0.091 0.000 1.151 133 P CA 0.978 63.859 63.100 -0.364 0.000 0.770 133 P CB -0.025 31.311 31.700 -0.607 0.000 0.786 134 T N -3.863 110.691 114.554 0.001 0.000 3.086 134 T HA 0.233 4.579 4.350 -0.007 0.000 0.250 134 T C 0.784 175.575 174.700 0.153 0.000 1.074 134 T CA -0.172 61.954 62.100 0.042 0.000 0.988 134 T CB -0.638 68.229 68.868 -0.001 0.000 0.988 134 T HN 0.011 nan 8.240 nan 0.000 0.530 135 I N 2.586 123.261 120.570 0.175 0.000 2.313 135 I HA 0.623 4.789 4.170 -0.007 0.000 0.286 135 I C 0.091 176.335 176.117 0.211 0.000 1.091 135 I CA -0.678 60.725 61.300 0.172 0.000 1.216 135 I CB 0.279 38.330 38.000 0.084 0.000 1.434 135 I HN 0.273 nan 8.210 nan 0.000 0.487 136 A N 6.029 129.020 122.820 0.284 0.000 2.520 136 A HA 0.732 5.048 4.320 -0.007 0.000 0.298 136 A C -1.479 176.320 177.584 0.358 0.000 1.051 136 A CA -0.536 51.708 52.037 0.345 0.000 0.690 136 A CB 1.847 21.076 19.000 0.381 0.000 1.281 136 A HN 0.522 nan 8.150 nan 0.000 0.402 137 L N 2.800 124.207 121.223 0.307 0.000 2.265 137 L HA 0.765 5.101 4.340 -0.007 0.000 0.289 137 L C -1.278 175.874 176.870 0.470 0.000 1.033 137 L CA -0.180 54.850 54.840 0.316 0.000 0.814 137 L CB 1.381 43.544 42.059 0.173 0.000 1.203 137 L HN 0.431 nan 8.230 nan 0.000 0.423 138 V N 5.616 125.872 119.914 0.570 0.000 2.531 138 V HA 0.414 4.530 4.120 -0.007 0.000 0.301 138 V C -0.122 176.180 176.094 0.347 0.000 1.034 138 V CA -0.810 61.796 62.300 0.509 0.000 0.865 138 V CB 1.614 33.784 31.823 0.578 0.000 0.995 138 V HN 0.849 nan 8.190 nan 0.000 0.424 139 N N 3.008 121.645 118.700 -0.104 0.000 2.529 139 N HA 0.152 4.888 4.740 -0.007 0.000 0.278 139 N C 1.232 176.584 175.510 -0.263 0.000 1.146 139 N CA -0.435 52.116 53.050 -0.831 0.000 0.980 139 N CB 1.370 39.172 38.487 -1.141 0.000 1.124 139 N HN 0.650 nan 8.380 nan 0.000 0.458 140 R N 3.253 123.606 120.500 -0.245 0.000 2.234 140 R HA -0.266 4.070 4.340 -0.007 0.000 0.262 140 R C 1.701 177.982 176.300 -0.033 0.000 1.150 140 R CA 2.593 58.670 56.100 -0.038 0.000 0.981 140 R CB -0.718 29.518 30.300 -0.106 0.000 0.899 140 R HN 0.726 nan 8.270 nan 0.000 0.458 141 A N -0.353 122.408 122.820 -0.098 0.000 2.172 141 A HA -0.036 4.280 4.320 -0.007 0.000 0.216 141 A C 1.777 179.364 177.584 0.005 0.000 1.154 141 A CA 0.955 52.965 52.037 -0.045 0.000 0.701 141 A CB -0.319 18.644 19.000 -0.063 0.000 0.789 141 A HN 0.287 nan 8.150 nan 0.000 0.465 142 I N 0.037 120.627 120.570 0.034 0.000 2.676 142 I HA -0.154 4.012 4.170 -0.007 0.000 0.259 142 I C 2.219 178.408 176.117 0.120 0.000 1.194 142 I CA 1.233 62.603 61.300 0.117 0.000 1.473 142 I CB -1.194 36.917 38.000 0.185 0.000 1.096 142 I HN 0.618 nan 8.210 nan 0.000 0.443 143 E N 1.829 122.065 120.200 0.061 0.000 2.065 143 E HA -0.238 4.108 4.350 -0.007 0.000 0.201 143 E C -0.677 175.938 176.600 0.025 0.000 1.016 143 E CA 2.056 58.471 56.400 0.024 0.000 0.818 143 E CB -0.696 29.014 29.700 0.016 0.000 0.749 143 E HN 0.247 nan 8.360 nan 0.000 0.453 144 P HA -0.113 nan 4.420 nan 0.000 0.218 144 P C 1.506 178.841 177.300 0.059 0.000 1.149 144 P CA 0.801 63.921 63.100 0.034 0.000 0.817 144 P CB -0.071 31.646 31.700 0.029 0.000 0.785 145 L N -1.246 120.040 121.223 0.105 0.000 2.072 145 L HA -0.046 4.290 4.340 -0.007 0.000 0.205 145 L C 2.139 179.189 176.870 0.299 0.000 1.079 145 L CA 1.443 56.393 54.840 0.183 0.000 0.752 145 L CB -1.324 40.835 42.059 0.166 0.000 0.906 145 L HN -0.156 nan 8.230 nan 0.000 0.436 146 L N -0.932 120.404 121.223 0.189 0.000 2.017 146 L HA -0.162 4.173 4.340 -0.007 0.000 0.208 146 L C 2.316 179.101 176.870 -0.141 0.000 1.073 146 L CA 1.733 56.458 54.840 -0.193 0.000 0.745 146 L CB -0.919 40.939 42.059 -0.334 0.000 0.894 146 L HN 0.367 nan 8.230 nan 0.000 0.432 147 L N -0.260 120.913 121.223 -0.083 0.000 2.012 147 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 147 L C 2.487 179.296 176.870 -0.102 0.000 1.073 147 L CA 2.166 56.943 54.840 -0.105 0.000 0.748 147 L CB -0.817 41.221 42.059 -0.036 0.000 0.891 147 L HN 0.510 nan 8.230 nan 0.000 0.431 148 E N -1.815 118.379 120.200 -0.009 0.000 2.051 148 E HA -0.312 4.034 4.350 -0.007 0.000 0.192 148 E C 2.243 178.860 176.600 0.028 0.000 0.991 148 E CA 1.544 57.954 56.400 0.016 0.000 0.799 148 E CB -0.437 29.301 29.700 0.063 0.000 0.748 148 E HN 0.601 nan 8.360 nan 0.000 0.449 149 Y N 1.103 121.369 120.300 -0.057 0.000 2.097 149 Y HA -0.246 4.300 4.550 -0.006 0.000 0.282 149 Y C 2.022 177.799 175.900 -0.205 0.000 1.152 149 Y CA 1.977 60.039 58.100 -0.064 0.000 1.136 149 Y CB -0.305 38.181 38.460 0.043 0.000 0.975 149 Y HN 0.048 nan 8.280 nan 0.000 0.498 150 L N -0.303 120.766 121.223 -0.257 0.000 2.046 150 L HA -0.281 4.055 4.340 -0.007 0.000 0.208 150 L C 2.457 178.897 176.870 -0.715 0.000 1.077 150 L CA 1.691 56.148 54.840 -0.638 0.000 0.747 150 L CB -0.685 40.780 42.059 -0.990 0.000 0.896 150 L HN 0.287 nan 8.230 nan 0.000 0.432 151 Q N -0.255 119.250 119.800 -0.491 0.000 2.224 151 Q HA -0.116 4.219 4.340 -0.007 0.000 0.203 151 Q C 2.275 178.204 176.000 -0.117 0.000 0.970 151 Q CA 1.233 56.912 55.803 -0.207 0.000 0.865 151 Q CB -0.184 28.507 28.738 -0.078 0.000 0.922 151 Q HN 0.558 nan 8.270 nan 0.000 0.445 152 A N 0.035 122.762 122.820 -0.156 0.000 2.209 152 A HA 0.154 4.470 4.320 -0.007 0.000 0.212 152 A C 1.550 179.037 177.584 -0.161 0.000 1.158 152 A CA 0.981 52.938 52.037 -0.134 0.000 0.742 152 A CB -0.446 18.474 19.000 -0.134 0.000 0.790 152 A HN 0.485 nan 8.150 nan 0.000 0.472 153 G N -1.102 107.584 108.800 -0.190 0.000 2.157 153 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.248 153 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.248 153 G C -0.116 174.646 174.900 -0.230 0.000 0.979 153 G CA 0.236 45.248 45.100 -0.146 0.000 0.650 153 G HN 0.499 nan 8.290 nan 0.000 0.529 154 E N -0.365 119.581 120.200 -0.424 0.000 2.374 154 E HA 0.539 4.885 4.350 -0.007 0.000 0.260 154 E C 1.432 177.765 176.600 -0.445 0.000 1.101 154 E CA 0.304 56.338 56.400 -0.609 0.000 0.907 154 E CB 0.823 29.699 29.700 -1.374 0.000 1.014 154 E HN 0.732 nan 8.360 nan 0.000 0.427 155 R N 0.080 120.438 120.500 -0.235 0.000 2.635 155 R HA 0.214 4.550 4.340 -0.007 0.000 0.241 155 R C 0.204 176.562 176.300 0.097 0.000 0.941 155 R CA -0.397 55.677 56.100 -0.044 0.000 1.014 155 R CB 0.257 30.527 30.300 -0.050 0.000 1.517 155 R HN 0.094 nan 8.270 nan 0.000 0.594 156 R N 1.657 122.249 120.500 0.154 0.000 2.421 156 R HA 0.105 4.441 4.340 -0.007 0.000 0.305 156 R C 0.882 177.273 176.300 0.152 0.000 1.039 156 R CA -0.142 56.040 56.100 0.137 0.000 1.003 156 R CB 1.385 31.757 30.300 0.121 0.000 0.959 156 R HN -0.032 nan 8.270 nan 0.000 0.427 157 V N 3.772 123.696 119.914 0.017 0.000 2.270 157 V HA -0.270 3.845 4.120 -0.007 0.000 0.245 157 V C 2.284 178.310 176.094 -0.114 0.000 1.043 157 V CA 1.554 63.817 62.300 -0.062 0.000 1.014 157 V CB -0.295 31.455 31.823 -0.122 0.000 0.645 157 V HN 0.743 nan 8.190 nan 0.000 0.447 158 M N -0.270 119.237 119.600 -0.155 0.000 2.108 158 M HA -0.137 4.339 4.480 -0.007 0.000 0.261 158 M C 2.265 178.469 176.300 -0.160 0.000 1.066 158 M CA 1.645 56.802 55.300 -0.238 0.000 1.107 158 M CB -1.193 31.306 32.600 -0.168 0.000 1.356 158 M HN 0.268 nan 8.290 nan 0.000 0.406 159 V N -0.109 119.775 119.914 -0.050 0.000 2.332 159 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 159 V C 2.227 178.263 176.094 -0.096 0.000 1.055 159 V CA 1.989 64.285 62.300 -0.006 0.000 1.038 159 V CB -1.001 30.891 31.823 0.114 0.000 0.651 159 V HN 0.326 nan 8.190 nan 0.000 0.450 160 F N -0.094 119.657 119.950 -0.331 0.000 2.102 160 F HA -0.192 4.331 4.527 -0.006 0.000 0.298 160 F C 2.404 177.992 175.800 -0.353 0.000 1.105 160 F CA 1.748 59.373 58.000 -0.624 0.000 1.239 160 F CB -0.226 38.249 39.000 -0.875 0.000 0.991 160 F HN 0.023 nan 8.300 nan 0.000 0.474 161 M N 0.508 119.954 119.600 -0.257 0.000 2.149 161 M HA -0.197 4.279 4.480 -0.007 0.000 0.261 161 M C 2.196 178.394 176.300 -0.171 0.000 1.064 161 M CA 1.625 56.763 55.300 -0.270 0.000 1.102 161 M CB -1.321 30.941 32.600 -0.563 0.000 1.369 161 M HN 0.204 nan 8.290 nan 0.000 0.408 162 R N -0.399 120.009 120.500 -0.153 0.000 2.066 162 R HA -0.112 4.224 4.340 -0.007 0.000 0.232 162 R C 2.208 178.434 176.300 -0.123 0.000 1.131 162 R CA 1.035 57.111 56.100 -0.040 0.000 0.955 162 R CB -0.855 29.441 30.300 -0.006 0.000 0.851 162 R HN 0.212 nan 8.270 nan 0.000 0.432 163 L N 1.100 122.181 121.223 -0.237 0.000 2.081 163 L HA -0.148 4.188 4.340 -0.007 0.000 0.212 163 L C 2.127 178.784 176.870 -0.355 0.000 1.080 163 L CA 1.907 56.583 54.840 -0.273 0.000 0.754 163 L CB -0.437 41.432 42.059 -0.316 0.000 0.893 163 L HN 0.169 nan 8.230 nan 0.000 0.433 164 A N -1.163 121.322 122.820 -0.558 0.000 2.167 164 A HA 0.323 4.639 4.320 -0.007 0.000 0.214 164 A C 1.697 179.185 177.584 -0.161 0.000 1.151 164 A CA 0.728 52.488 52.037 -0.461 0.000 0.735 164 A CB -0.877 17.715 19.000 -0.681 0.000 0.802 164 A HN 0.893 nan 8.150 nan 0.000 0.467 165 G N -1.847 106.902 108.800 -0.084 0.000 2.149 165 G HA2 0.015 3.971 3.960 -0.007 0.000 0.235 165 G HA3 0.015 3.971 3.960 -0.007 0.000 0.235 165 G C 0.614 175.580 174.900 0.109 0.000 1.018 165 G CA 0.337 45.450 45.100 0.021 0.000 0.728 165 G HN 1.292 nan 8.290 nan 0.000 0.508 166 G N -0.433 108.478 108.800 0.186 0.000 2.547 166 G HA2 0.720 4.676 3.960 -0.007 0.000 0.291 166 G HA3 0.720 4.676 3.960 -0.007 0.000 0.291 166 G C -0.107 174.918 174.900 0.208 0.000 1.211 166 G CA 0.022 45.278 45.100 0.260 0.000 0.950 166 G HN 1.237 nan 8.290 nan 0.000 0.504 167 H N -1.920 116.995 119.070 -0.258 0.000 2.980 167 H HA 0.685 5.237 4.556 -0.007 0.000 0.367 167 H C -0.417 174.076 175.328 -1.392 0.000 1.206 167 H CA -0.647 55.024 56.048 -0.628 0.000 1.126 167 H CB 1.213 30.806 29.762 -0.282 0.000 1.838 167 H HN 0.714 nan 8.280 nan 0.000 0.552 168 A N 1.490 123.580 122.820 -1.216 0.000 2.407 168 A HA 0.462 4.778 4.320 -0.007 0.000 0.248 168 A C -0.178 177.168 177.584 -0.396 0.000 1.082 168 A CA -0.459 50.913 52.037 -1.108 0.000 0.785 168 A CB 0.380 19.147 19.000 -0.387 0.000 1.020 168 A HN 0.402 nan 8.150 nan 0.000 0.489 169 V N 2.596 122.348 119.914 -0.269 0.000 2.495 169 V HA 0.211 4.327 4.120 -0.007 0.000 0.298 169 V C -0.332 175.830 176.094 0.113 0.000 1.031 169 V CA -0.638 61.655 62.300 -0.012 0.000 0.871 169 V CB 1.718 33.579 31.823 0.064 0.000 0.988 169 V HN 0.963 nan 8.190 nan 0.000 0.432 170 D N 3.421 123.849 120.400 0.047 0.000 2.342 170 D HA 0.171 4.807 4.640 -0.007 0.000 0.260 170 D C -0.161 176.160 176.300 0.035 0.000 1.278 170 D CA 0.204 54.250 54.000 0.076 0.000 0.910 170 D CB 0.431 41.236 40.800 0.008 0.000 1.079 170 D HN 0.377 nan 8.370 nan 0.000 0.496 171 F N 1.513 121.437 119.950 -0.043 0.000 2.708 171 F HA 0.061 4.584 4.527 -0.007 0.000 0.300 171 F C 2.223 178.090 175.800 0.113 0.000 1.118 171 F CA -0.240 57.724 58.000 -0.060 0.000 1.307 171 F CB 0.084 38.907 39.000 -0.295 0.000 0.986 171 F HN 0.348 nan 8.300 nan 0.000 0.522 172 S N -0.631 115.227 115.700 0.263 0.000 2.419 172 S HA -0.232 4.234 4.470 -0.007 0.000 0.235 172 S C 1.680 176.426 174.600 0.243 0.000 1.019 172 S CA 1.582 59.930 58.200 0.247 0.000 0.982 172 S CB -0.462 62.858 63.200 0.199 0.000 0.789 172 S HN 0.518 nan 8.310 nan 0.000 0.490 173 D N 0.268 120.813 120.400 0.241 0.000 2.378 173 D HA -0.082 4.554 4.640 -0.007 0.000 0.227 173 D C -0.175 176.285 176.300 0.265 0.000 1.012 173 D CA 0.403 54.527 54.000 0.207 0.000 0.905 173 D CB -0.829 40.047 40.800 0.127 0.000 0.895 173 D HN 0.499 nan 8.370 nan 0.000 0.532 174 H N 0.000 119.201 119.070 0.218 0.000 2.741 174 H HA 0.213 4.765 4.556 -0.007 0.000 0.261 174 H C -0.604 174.838 175.328 0.191 0.000 1.365 174 H CA -0.697 55.487 56.048 0.225 0.000 1.266 174 H CB 0.560 30.574 29.762 0.420 0.000 1.485 174 H HN -0.145 nan 8.280 nan 0.000 0.529 175 K N 2.284 122.799 120.400 0.193 0.000 2.402 175 K HA -0.019 4.297 4.320 -0.007 0.000 0.279 175 K C -0.043 176.630 176.600 0.121 0.000 1.082 175 K CA 0.424 56.801 56.287 0.150 0.000 1.080 175 K CB -0.843 31.712 32.500 0.091 0.000 0.899 175 K HN 0.898 nan 8.250 nan 0.000 0.469 176 D N 1.299 121.790 120.400 0.153 0.000 2.876 176 D HA -0.216 4.420 4.640 -0.007 0.000 0.196 176 D C 0.918 177.200 176.300 -0.029 0.000 1.014 176 D CA 1.620 55.675 54.000 0.092 0.000 1.012 176 D CB -1.444 39.403 40.800 0.078 0.000 1.080 176 D HN 0.683 nan 8.370 nan 0.000 0.438 177 A N -0.593 122.180 122.820 -0.079 0.000 2.070 177 A HA 0.020 4.336 4.320 -0.007 0.000 0.220 177 A C 1.495 178.682 177.584 -0.661 0.000 1.159 177 A CA 1.098 52.913 52.037 -0.371 0.000 0.656 177 A CB -0.447 18.251 19.000 -0.504 0.000 0.800 177 A HN 0.272 nan 8.150 nan 0.000 0.453 178 F N -0.335 119.581 119.950 -0.056 0.000 2.647 178 F HA 0.203 4.726 4.527 -0.007 0.000 0.300 178 F C 0.849 176.598 175.800 -0.084 0.000 1.106 178 F CA -0.710 57.170 58.000 -0.201 0.000 1.313 178 F CB -0.143 38.567 39.000 -0.484 0.000 1.007 178 F HN 0.024 nan 8.300 nan 0.000 0.536 179 V N -0.240 119.712 119.914 0.063 0.000 2.694 179 V HA 0.083 4.199 4.120 -0.007 0.000 0.306 179 V C 0.177 176.280 176.094 0.015 0.000 1.054 179 V CA -0.588 61.756 62.300 0.073 0.000 1.161 179 V CB 0.137 31.950 31.823 -0.017 0.000 0.916 179 V HN 0.194 nan 8.190 nan 0.000 0.490 180 N N 3.033 121.787 118.700 0.090 0.000 2.438 180 N HA 0.446 5.182 4.740 -0.007 0.000 0.282 180 N C -0.661 174.868 175.510 0.032 0.000 1.037 180 N CA -0.453 52.632 53.050 0.058 0.000 0.942 180 N CB 1.930 40.488 38.487 0.117 0.000 1.136 180 N HN 0.674 nan 8.380 nan 0.000 0.481 181 V N 2.459 122.356 119.914 -0.029 0.000 2.247 181 V HA 0.114 4.230 4.120 -0.007 0.000 0.262 181 V C 0.759 176.877 176.094 0.041 0.000 1.096 181 V CA -0.417 61.888 62.300 0.008 0.000 0.895 181 V CB 0.530 32.306 31.823 -0.079 0.000 1.141 181 V HN 0.544 nan 8.190 nan 0.000 0.478 182 D N 2.429 122.872 120.400 0.071 0.000 2.249 182 D HA 0.020 4.656 4.640 -0.007 0.000 0.205 182 D C 1.131 177.466 176.300 0.059 0.000 0.962 182 D CA 1.178 55.215 54.000 0.062 0.000 0.860 182 D CB 0.724 41.563 40.800 0.065 0.000 0.955 182 D HN 0.688 nan 8.370 nan 0.000 0.505 183 T N -3.465 111.129 114.554 0.067 0.000 2.883 183 T HA 0.336 4.681 4.350 -0.007 0.000 0.301 183 T C -2.447 172.293 174.700 0.066 0.000 1.158 183 T CA -1.622 60.515 62.100 0.061 0.000 1.007 183 T CB 2.464 71.366 68.868 0.056 0.000 1.186 183 T HN -0.392 nan 8.240 nan 0.000 0.499 184 P HA -0.143 nan 4.420 nan 0.000 0.216 184 P C 1.424 178.761 177.300 0.062 0.000 1.154 184 P CA 1.212 64.346 63.100 0.056 0.000 0.865 184 P CB 0.146 31.872 31.700 0.044 0.000 0.789 185 E N -0.163 120.071 120.200 0.056 0.000 2.070 185 E HA -0.269 4.076 4.350 -0.007 0.000 0.197 185 E C 1.989 178.633 176.600 0.073 0.000 1.004 185 E CA 1.364 57.796 56.400 0.054 0.000 0.805 185 E CB -0.214 29.512 29.700 0.044 0.000 0.744 185 E HN 0.248 nan 8.360 nan 0.000 0.451 186 E N 0.035 120.295 120.200 0.101 0.000 2.051 186 E HA -0.203 4.142 4.350 -0.007 0.000 0.192 186 E C 2.133 178.875 176.600 0.236 0.000 0.991 186 E CA 0.998 57.495 56.400 0.163 0.000 0.799 186 E CB -0.123 29.684 29.700 0.179 0.000 0.748 186 E HN 0.172 nan 8.360 nan 0.000 0.449 187 L N 0.760 122.093 121.223 0.184 0.000 2.013 187 L HA -0.206 4.130 4.340 -0.007 0.000 0.212 187 L C 2.149 179.124 176.870 0.176 0.000 1.073 187 L CA 2.278 57.229 54.840 0.185 0.000 0.753 187 L CB -0.747 41.371 42.059 0.097 0.000 0.890 187 L HN 0.119 nan 8.230 nan 0.000 0.432 188 A N -0.348 122.538 122.820 0.109 0.000 1.986 188 A HA -0.231 4.085 4.320 -0.007 0.000 0.220 188 A C 2.268 179.882 177.584 0.050 0.000 1.171 188 A CA 1.783 53.863 52.037 0.071 0.000 0.640 188 A CB -0.626 18.400 19.000 0.043 0.000 0.811 188 A HN 0.578 nan 8.150 nan 0.000 0.451 189 R N -2.055 118.464 120.500 0.031 0.000 2.189 189 R HA -0.148 4.188 4.340 -0.007 0.000 0.223 189 R C 1.165 177.350 176.300 -0.192 0.000 1.092 189 R CA 1.235 57.269 56.100 -0.110 0.000 0.989 189 R CB -0.291 29.885 30.300 -0.206 0.000 0.876 189 R HN 0.793 nan 8.270 nan 0.000 0.457 190 W N 1.325 122.649 121.300 0.039 0.000 3.220 190 W HA 0.144 4.800 4.660 -0.007 0.000 0.328 190 W C 0.841 177.392 176.519 0.053 0.000 1.205 190 W CA -0.519 56.863 57.345 0.061 0.000 1.773 190 W CB 0.411 29.943 29.460 0.121 0.000 1.086 190 W HN -0.078 nan 8.180 nan 0.000 0.622 191 Q N 0.000 119.915 119.800 0.192 0.000 2.315 191 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 191 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481