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 3lvy_1_E DATA FIRST_RESID 4 DATA SEQUENCE FTIHTIETAP ERVKETLRTV KKDNGGYIPN LIGLLANAPT ALETYRTVGE DATA SEQUENCE INRRNSLTPT EREVVQITAA VTNGCAFCVA GHTAFSIKQI QXAPDLLEAL DATA SEQUENCE RNATPIDDDP KLDTLAKFTI AVINTKGRVG DEAFADFLEV GYTPENALDV DATA SEQUENCE VLGVSLASLC NYANNXADTP INPE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.760 175.800 -0.067 0.000 0.967 4 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 4 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 5 T N 1.659 116.305 114.554 0.152 0.000 2.728 5 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 5 T C -0.265 174.357 174.700 -0.130 0.000 0.940 5 T CA -0.681 61.370 62.100 -0.082 0.000 1.013 5 T CB 0.375 69.073 68.868 -0.282 0.000 0.912 5 T HN 0.354 nan 8.240 nan 0.000 0.484 6 I N 4.707 125.228 120.570 -0.080 0.000 2.278 6 I HA 0.142 4.312 4.170 -0.000 0.000 0.300 6 I C 0.886 176.980 176.117 -0.038 0.000 1.174 6 I CA -0.376 60.904 61.300 -0.034 0.000 1.347 6 I CB -1.764 36.232 38.000 -0.006 0.000 1.473 6 I HN 0.751 nan 8.210 nan 0.000 0.595 7 H N 3.498 122.569 119.070 0.001 0.000 2.913 7 H HA 0.139 4.695 4.556 -0.000 0.000 0.365 7 H C 0.719 176.052 175.328 0.008 0.000 1.155 7 H CA 0.969 57.020 56.048 0.005 0.000 1.417 7 H CB 0.668 30.428 29.762 -0.003 0.000 1.386 7 H HN 0.450 nan 8.280 nan 0.000 0.614 8 T N 2.082 116.721 114.554 0.143 0.000 2.905 8 T HA 0.150 4.500 4.350 -0.000 0.000 0.283 8 T C 1.594 176.346 174.700 0.087 0.000 1.031 8 T CA -0.876 61.279 62.100 0.091 0.000 1.002 8 T CB 1.201 70.105 68.868 0.061 0.000 1.200 8 T HN 0.341 nan 8.240 nan 0.000 0.560 9 I N 1.106 121.708 120.570 0.054 0.000 2.236 9 I HA -0.161 4.009 4.170 -0.000 0.000 0.249 9 I C 2.339 178.481 176.117 0.042 0.000 1.102 9 I CA 1.739 63.061 61.300 0.037 0.000 1.365 9 I CB -0.807 37.209 38.000 0.026 0.000 1.051 9 I HN 0.616 nan 8.210 nan 0.000 0.420 10 E N 0.151 120.382 120.200 0.051 0.000 2.072 10 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 10 E C 2.177 178.823 176.600 0.076 0.000 0.982 10 E CA 1.850 58.280 56.400 0.050 0.000 0.803 10 E CB -0.317 29.408 29.700 0.041 0.000 0.755 10 E HN 0.547 nan 8.360 nan 0.000 0.453 11 T N 0.867 115.496 114.554 0.125 0.000 2.770 11 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 11 T C 1.235 176.108 174.700 0.289 0.000 1.039 11 T CA 0.688 62.930 62.100 0.236 0.000 1.142 11 T CB -0.487 68.534 68.868 0.254 0.000 0.868 11 T HN 0.231 nan 8.240 nan 0.000 0.435 12 A N 3.816 126.737 122.820 0.167 0.000 2.624 12 A HA 0.255 4.575 4.320 -0.000 0.000 0.231 12 A C -1.905 175.591 177.584 -0.146 0.000 1.034 12 A CA -0.769 51.162 52.037 -0.178 0.000 0.754 12 A CB -0.614 18.328 19.000 -0.096 0.000 0.953 12 A HN 0.252 nan 8.150 nan 0.000 0.509 13 P HA 0.034 nan 4.420 nan 0.000 0.272 13 P C 0.918 178.176 177.300 -0.070 0.000 1.248 13 P CA 0.033 63.062 63.100 -0.118 0.000 0.799 13 P CB 0.476 32.097 31.700 -0.132 0.000 0.997 14 E N 0.885 121.059 120.200 -0.043 0.000 2.017 14 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 14 E C 1.452 178.034 176.600 -0.031 0.000 0.997 14 E CA 1.681 58.064 56.400 -0.028 0.000 0.804 14 E CB -0.456 29.233 29.700 -0.018 0.000 0.757 14 E HN 0.157 nan 8.360 nan 0.000 0.448 15 R N -0.800 119.681 120.500 -0.033 0.000 2.343 15 R HA 0.077 4.417 4.340 -0.000 0.000 0.202 15 R C 1.055 177.334 176.300 -0.035 0.000 1.023 15 R CA 0.306 56.388 56.100 -0.029 0.000 1.084 15 R CB 0.183 30.468 30.300 -0.026 0.000 0.956 15 R HN 0.108 nan 8.270 nan 0.000 0.478 16 V N -1.062 118.824 119.914 -0.046 0.000 3.572 16 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 16 V C 1.553 177.622 176.094 -0.041 0.000 1.324 16 V CA 0.364 62.633 62.300 -0.052 0.000 1.068 16 V CB 0.286 32.058 31.823 -0.086 0.000 0.837 16 V HN 0.167 nan 8.190 nan 0.000 0.450 17 K N 0.380 120.759 120.400 -0.035 0.000 2.034 17 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 17 K C 2.069 178.660 176.600 -0.015 0.000 1.051 17 K CA 1.849 58.124 56.287 -0.021 0.000 0.931 17 K CB -0.143 32.349 32.500 -0.013 0.000 0.715 17 K HN 0.278 nan 8.250 nan 0.000 0.446 18 E N 0.303 120.494 120.200 -0.015 0.000 2.153 18 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 18 E C 2.076 178.668 176.600 -0.013 0.000 0.988 18 E CA 1.203 57.596 56.400 -0.012 0.000 0.811 18 E CB -0.349 29.344 29.700 -0.011 0.000 0.746 18 E HN 0.276 nan 8.360 nan 0.000 0.466 19 T N 1.410 115.954 114.554 -0.016 0.000 2.821 19 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 19 T C 1.974 176.665 174.700 -0.015 0.000 1.046 19 T CA 0.583 62.674 62.100 -0.016 0.000 1.139 19 T CB -0.048 68.809 68.868 -0.018 0.000 0.871 19 T HN 0.099 nan 8.240 nan 0.000 0.454 20 L N 0.317 121.530 121.223 -0.016 0.000 2.044 20 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 20 L C 2.880 179.742 176.870 -0.013 0.000 1.075 20 L CA 1.388 56.220 54.840 -0.014 0.000 0.747 20 L CB -0.519 41.535 42.059 -0.008 0.000 0.903 20 L HN 0.192 nan 8.230 nan 0.000 0.435 21 R N -0.341 120.153 120.500 -0.009 0.000 2.094 21 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 21 R C 2.229 178.521 176.300 -0.013 0.000 1.137 21 R CA 2.120 58.215 56.100 -0.008 0.000 0.943 21 R CB -0.887 29.411 30.300 -0.004 0.000 0.850 21 R HN 0.350 nan 8.270 nan 0.000 0.433 22 T N 0.871 115.417 114.554 -0.014 0.000 2.649 22 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 22 T C 1.997 176.683 174.700 -0.024 0.000 1.036 22 T CA 1.788 63.879 62.100 -0.016 0.000 1.157 22 T CB -0.394 68.465 68.868 -0.015 0.000 0.861 22 T HN 0.020 nan 8.240 nan 0.000 0.445 23 V N 1.404 121.299 119.914 -0.031 0.000 2.237 23 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 23 V C 2.521 178.565 176.094 -0.083 0.000 1.046 23 V CA 1.977 64.246 62.300 -0.052 0.000 1.007 23 V CB -0.622 31.172 31.823 -0.049 0.000 0.638 23 V HN 0.445 nan 8.190 nan 0.000 0.445 24 K N 0.225 120.580 120.400 -0.075 0.000 2.107 24 K HA -0.334 3.986 4.320 -0.000 0.000 0.211 24 K C 2.257 178.820 176.600 -0.062 0.000 1.049 24 K CA 2.411 58.648 56.287 -0.084 0.000 0.927 24 K CB -0.235 32.248 32.500 -0.028 0.000 0.714 24 K HN 0.383 nan 8.250 nan 0.000 0.452 25 K N 0.390 120.770 120.400 -0.033 0.000 2.032 25 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 25 K C 1.176 177.766 176.600 -0.016 0.000 1.048 25 K CA 2.159 58.438 56.287 -0.014 0.000 0.927 25 K CB -0.015 32.480 32.500 -0.008 0.000 0.712 25 K HN 0.163 nan 8.250 nan 0.000 0.441 26 D N 0.005 120.388 120.400 -0.029 0.000 2.378 26 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 26 D C 0.033 176.316 176.300 -0.028 0.000 1.012 26 D CA 0.797 54.786 54.000 -0.018 0.000 0.905 26 D CB -0.001 40.790 40.800 -0.016 0.000 0.895 26 D HN 0.294 nan 8.370 nan 0.000 0.532 27 N N -0.971 117.684 118.700 -0.075 0.000 2.351 27 N HA 0.258 4.998 4.740 -0.000 0.000 0.254 27 N C 0.700 176.237 175.510 0.044 0.000 1.241 27 N CA 0.036 53.026 53.050 -0.101 0.000 0.883 27 N CB 1.346 39.535 38.487 -0.496 0.000 1.202 27 N HN -0.015 nan 8.380 nan 0.000 0.512 28 G N 0.500 109.331 108.800 0.052 0.000 2.296 28 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.282 28 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.282 28 G C 0.844 175.817 174.900 0.121 0.000 1.014 28 G CA 0.641 45.792 45.100 0.086 0.000 0.812 28 G HN 0.753 nan 8.290 nan 0.000 0.508 29 G N -2.330 106.534 108.800 0.107 0.000 2.173 29 G HA2 0.290 4.250 3.960 -0.000 0.000 0.142 29 G HA3 0.290 4.250 3.960 -0.000 0.000 0.142 29 G C -0.003 175.009 174.900 0.187 0.000 1.019 29 G CA 0.396 45.567 45.100 0.118 0.000 0.699 29 G HN 2.276 nan 8.290 nan 0.000 0.495 30 Y N -0.675 119.643 120.300 0.030 0.000 2.534 30 Y HA 0.795 5.345 4.550 -0.000 0.000 0.345 30 Y C -0.689 175.238 175.900 0.046 0.000 1.031 30 Y CA -2.082 56.040 58.100 0.037 0.000 1.022 30 Y CB 1.256 39.738 38.460 0.037 0.000 1.292 30 Y HN 0.059 nan 8.280 nan 0.000 0.459 31 I N 5.263 125.815 120.570 -0.031 0.000 2.297 31 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 31 I C -2.293 173.839 176.117 0.026 0.000 1.033 31 I CA -2.154 59.090 61.300 -0.095 0.000 1.253 31 I CB 1.221 39.221 38.000 0.002 0.000 1.396 31 I HN 0.441 nan 8.210 nan 0.000 0.476 32 P HA -0.024 nan 4.420 nan 0.000 0.260 32 P C 0.266 177.699 177.300 0.221 0.000 1.172 32 P CA 0.531 63.771 63.100 0.233 0.000 0.760 32 P CB 0.291 32.105 31.700 0.189 0.000 0.773 33 N N 2.030 120.907 118.700 0.296 0.000 2.192 33 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 33 N C 1.530 176.927 175.510 -0.189 0.000 1.013 33 N CA 0.444 53.536 53.050 0.071 0.000 0.863 33 N CB -0.362 38.190 38.487 0.107 0.000 0.990 33 N HN 0.338 nan 8.380 nan 0.000 0.430 34 L N 1.627 122.607 121.223 -0.405 0.000 2.012 34 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 34 L C 1.838 178.544 176.870 -0.274 0.000 1.073 34 L CA 1.560 56.071 54.840 -0.548 0.000 0.748 34 L CB -0.513 41.245 42.059 -0.501 0.000 0.891 34 L HN 0.171 nan 8.230 nan 0.000 0.431 35 I N -0.146 120.356 120.570 -0.113 0.000 2.208 35 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 35 I C 2.645 178.724 176.117 -0.064 0.000 1.097 35 I CA 1.357 62.617 61.300 -0.066 0.000 1.363 35 I CB -2.366 35.631 38.000 -0.004 0.000 1.051 35 I HN 0.419 nan 8.210 nan 0.000 0.413 36 G N 1.868 110.644 108.800 -0.039 0.000 2.529 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 36 G C 1.762 176.658 174.900 -0.006 0.000 1.177 36 G CA 1.242 46.346 45.100 0.007 0.000 0.773 36 G HN 0.357 nan 8.290 nan 0.000 0.573 37 L N 0.354 121.505 121.223 -0.120 0.000 1.961 37 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 37 L C 2.595 179.328 176.870 -0.229 0.000 1.072 37 L CA 1.470 56.183 54.840 -0.212 0.000 0.749 37 L CB -0.596 41.261 42.059 -0.337 0.000 0.889 37 L HN 0.110 nan 8.230 nan 0.000 0.432 38 L N 0.090 121.172 121.223 -0.236 0.000 2.261 38 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 38 L C 2.667 179.454 176.870 -0.138 0.000 1.114 38 L CA 1.568 56.284 54.840 -0.208 0.000 0.777 38 L CB -1.761 40.174 42.059 -0.207 0.000 0.910 38 L HN 0.529 nan 8.230 nan 0.000 0.440 39 A N -0.055 122.701 122.820 -0.108 0.000 2.076 39 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 39 A C 1.994 179.473 177.584 -0.174 0.000 1.160 39 A CA 1.427 53.390 52.037 -0.123 0.000 0.653 39 A CB -0.526 18.407 19.000 -0.111 0.000 0.801 39 A HN 0.519 nan 8.150 nan 0.000 0.455 40 N N 0.076 118.717 118.700 -0.097 0.000 2.289 40 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 40 N C 0.623 176.102 175.510 -0.051 0.000 1.016 40 N CA 1.147 54.178 53.050 -0.033 0.000 0.872 40 N CB -0.103 38.410 38.487 0.043 0.000 0.973 40 N HN 0.438 nan 8.380 nan 0.000 0.433 41 A N 1.110 123.881 122.820 -0.081 0.000 2.802 41 A HA 0.420 4.740 4.320 -0.000 0.000 0.344 41 A C -1.809 175.740 177.584 -0.057 0.000 1.215 41 A CA -1.325 50.678 52.037 -0.056 0.000 0.821 41 A CB 0.934 19.902 19.000 -0.054 0.000 1.099 41 A HN -0.141 nan 8.150 nan 0.000 0.479 42 P HA -0.268 nan 4.420 nan 0.000 0.219 42 P C 1.630 178.911 177.300 -0.032 0.000 1.149 42 P CA 2.521 65.590 63.100 -0.052 0.000 0.835 42 P CB 0.038 31.709 31.700 -0.047 0.000 0.778 43 T N -4.787 109.752 114.554 -0.026 0.000 3.067 43 T HA 0.234 4.584 4.350 -0.000 0.000 0.261 43 T C 1.734 176.428 174.700 -0.010 0.000 1.110 43 T CA 0.760 62.852 62.100 -0.015 0.000 1.113 43 T CB -0.506 68.356 68.868 -0.011 0.000 0.917 43 T HN 0.032 nan 8.240 nan 0.000 0.499 44 A N 1.285 124.092 122.820 -0.021 0.000 1.924 44 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 44 A C 2.111 179.695 177.584 0.001 0.000 1.198 44 A CA 0.495 52.520 52.037 -0.020 0.000 0.657 44 A CB -0.705 18.261 19.000 -0.057 0.000 0.852 44 A HN 0.378 nan 8.150 nan 0.000 0.454 45 L N 0.704 121.915 121.223 -0.021 0.000 2.013 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 45 L C 2.217 179.123 176.870 0.060 0.000 1.073 45 L CA 2.856 57.706 54.840 0.016 0.000 0.753 45 L CB -0.569 41.478 42.059 -0.021 0.000 0.890 45 L HN 0.624 nan 8.230 nan 0.000 0.432 46 E N -1.673 118.541 120.200 0.022 0.000 2.107 46 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 46 E C 1.862 178.475 176.600 0.021 0.000 0.982 46 E CA 1.488 57.897 56.400 0.014 0.000 0.809 46 E CB -0.050 29.649 29.700 -0.003 0.000 0.756 46 E HN 0.566 nan 8.360 nan 0.000 0.459 47 T N 0.022 114.595 114.554 0.033 0.000 2.777 47 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 47 T C 1.416 176.150 174.700 0.057 0.000 1.040 47 T CA 1.294 63.413 62.100 0.032 0.000 1.141 47 T CB -0.471 68.415 68.868 0.029 0.000 0.868 47 T HN 0.335 nan 8.240 nan 0.000 0.444 48 Y N 2.283 122.556 120.300 -0.044 0.000 2.224 48 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 48 Y C 2.388 178.263 175.900 -0.042 0.000 1.146 48 Y CA 1.181 59.255 58.100 -0.043 0.000 1.182 48 Y CB -0.044 38.388 38.460 -0.047 0.000 0.983 48 Y HN -0.050 nan 8.280 nan 0.000 0.524 49 R N -0.674 119.796 120.500 -0.050 0.000 2.057 49 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 49 R C 2.197 178.421 176.300 -0.127 0.000 1.136 49 R CA 1.713 57.734 56.100 -0.131 0.000 0.952 49 R CB -1.298 28.979 30.300 -0.039 0.000 0.848 49 R HN 0.299 nan 8.270 nan 0.000 0.430 50 T N 1.713 116.224 114.554 -0.071 0.000 2.622 50 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 50 T C 2.095 176.749 174.700 -0.077 0.000 1.047 50 T CA 1.682 63.746 62.100 -0.060 0.000 1.159 50 T CB -0.468 68.380 68.868 -0.033 0.000 0.863 50 T HN -0.047 nan 8.240 nan 0.000 0.422 51 V N 1.266 121.134 119.914 -0.077 0.000 2.282 51 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 51 V C 2.810 178.833 176.094 -0.118 0.000 1.057 51 V CA 2.240 64.493 62.300 -0.078 0.000 1.032 51 V CB -1.271 30.520 31.823 -0.054 0.000 0.645 51 V HN 0.677 nan 8.190 nan 0.000 0.447 52 G N -1.326 107.349 108.800 -0.209 0.000 2.432 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 52 G C 1.576 176.377 174.900 -0.164 0.000 1.135 52 G CA 0.811 45.765 45.100 -0.243 0.000 0.767 52 G HN 0.501 nan 8.290 nan 0.000 0.550 53 E N 0.810 120.928 120.200 -0.137 0.000 2.047 53 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 53 E C 2.598 179.163 176.600 -0.059 0.000 0.987 53 E CA 0.721 57.069 56.400 -0.086 0.000 0.799 53 E CB -0.269 29.390 29.700 -0.069 0.000 0.752 53 E HN 0.503 nan 8.360 nan 0.000 0.449 54 I N 1.263 121.799 120.570 -0.056 0.000 2.226 54 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 54 I C 2.481 178.579 176.117 -0.031 0.000 1.100 54 I CA 1.298 62.577 61.300 -0.036 0.000 1.374 54 I CB -0.510 37.471 38.000 -0.032 0.000 1.057 54 I HN 0.135 nan 8.210 nan 0.000 0.413 55 N N 1.389 120.063 118.700 -0.044 0.000 2.149 55 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 55 N C 1.896 177.395 175.510 -0.019 0.000 1.019 55 N CA 1.491 54.521 53.050 -0.033 0.000 0.857 55 N CB -0.107 38.350 38.487 -0.049 0.000 0.997 55 N HN 0.159 nan 8.380 nan 0.000 0.426 56 R N -0.529 119.955 120.500 -0.027 0.000 2.193 56 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 56 R C 1.042 177.348 176.300 0.010 0.000 1.110 56 R CA 1.057 57.156 56.100 -0.002 0.000 0.988 56 R CB 0.005 30.301 30.300 -0.007 0.000 0.871 56 R HN 0.245 nan 8.270 nan 0.000 0.458 57 R N 0.752 121.253 120.500 0.001 0.000 2.388 57 R HA 0.052 4.392 4.340 -0.000 0.000 0.247 57 R C 0.129 176.435 176.300 0.010 0.000 0.931 57 R CA -0.208 55.896 56.100 0.007 0.000 1.082 57 R CB -0.175 30.126 30.300 0.001 0.000 1.135 57 R HN 0.247 nan 8.270 nan 0.000 0.525 58 N N 0.097 118.804 118.700 0.011 0.000 2.290 58 N HA -0.079 4.661 4.740 -0.000 0.000 0.269 58 N C 0.799 176.322 175.510 0.021 0.000 1.295 58 N CA 0.219 53.278 53.050 0.014 0.000 0.932 58 N CB 0.295 38.789 38.487 0.012 0.000 1.128 58 N HN -0.028 nan 8.380 nan 0.000 0.532 59 S N -1.899 113.816 115.700 0.025 0.000 2.593 59 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 59 S C 0.701 175.323 174.600 0.037 0.000 0.966 59 S CA -0.458 57.760 58.200 0.031 0.000 0.914 59 S CB -0.688 62.533 63.200 0.036 0.000 0.776 59 S HN 0.430 nan 8.310 nan 0.000 0.523 60 L N 2.378 123.620 121.223 0.033 0.000 2.399 60 L HA 0.439 4.779 4.340 -0.000 0.000 0.265 60 L C 1.105 178.004 176.870 0.048 0.000 1.089 60 L CA -0.806 54.058 54.840 0.041 0.000 0.802 60 L CB 0.983 43.056 42.059 0.023 0.000 1.180 60 L HN 0.194 nan 8.230 nan 0.000 0.454 61 T N -2.124 112.466 114.554 0.060 0.000 2.770 61 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 61 T C -1.997 172.740 174.700 0.063 0.000 0.981 61 T CA -1.455 60.677 62.100 0.054 0.000 0.955 61 T CB 0.831 69.729 68.868 0.051 0.000 1.060 61 T HN 0.339 nan 8.240 nan 0.000 0.531 62 P HA -0.005 nan 4.420 nan 0.000 0.219 62 P C 1.797 179.158 177.300 0.101 0.000 1.150 62 P CA 1.158 64.315 63.100 0.095 0.000 0.814 62 P CB -0.284 31.467 31.700 0.085 0.000 0.787 63 T N -2.390 112.209 114.554 0.075 0.000 2.770 63 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 63 T C 1.688 176.437 174.700 0.081 0.000 1.039 63 T CA 1.018 63.162 62.100 0.073 0.000 1.142 63 T CB -1.054 67.846 68.868 0.053 0.000 0.868 63 T HN 0.149 nan 8.240 nan 0.000 0.435 64 E N 1.228 121.476 120.200 0.081 0.000 2.070 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 64 E C 2.622 179.260 176.600 0.063 0.000 1.004 64 E CA 1.106 57.554 56.400 0.080 0.000 0.805 64 E CB -0.188 29.564 29.700 0.087 0.000 0.744 64 E HN 0.468 nan 8.360 nan 0.000 0.451 65 R N 0.536 121.075 120.500 0.065 0.000 2.120 65 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 65 R C 2.010 178.346 176.300 0.059 0.000 1.123 65 R CA 0.852 56.985 56.100 0.054 0.000 0.975 65 R CB -0.021 30.315 30.300 0.060 0.000 0.866 65 R HN 0.146 nan 8.270 nan 0.000 0.446 66 E N 0.229 120.488 120.200 0.099 0.000 2.285 66 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 66 E C 2.094 178.732 176.600 0.063 0.000 0.997 66 E CA 0.487 56.957 56.400 0.117 0.000 0.845 66 E CB 0.068 29.882 29.700 0.191 0.000 0.782 66 E HN 0.100 nan 8.360 nan 0.000 0.491 67 V N 0.978 120.929 119.914 0.061 0.000 2.261 67 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 67 V C 2.533 178.644 176.094 0.028 0.000 1.047 67 V CA 1.517 63.849 62.300 0.052 0.000 1.015 67 V CB -0.554 31.310 31.823 0.068 0.000 0.642 67 V HN 0.069 nan 8.190 nan 0.000 0.446 68 V N -0.595 119.331 119.914 0.020 0.000 2.287 68 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 68 V C 2.567 178.628 176.094 -0.055 0.000 1.053 68 V CA 1.884 64.183 62.300 -0.001 0.000 1.027 68 V CB -0.732 31.092 31.823 0.001 0.000 0.646 68 V HN 0.500 nan 8.190 nan 0.000 0.447 69 Q N -0.380 119.360 119.800 -0.101 0.000 2.016 69 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 69 Q C 2.263 178.075 176.000 -0.313 0.000 0.978 69 Q CA 1.809 57.441 55.803 -0.284 0.000 0.833 69 Q CB -0.455 28.027 28.738 -0.427 0.000 0.895 69 Q HN 0.614 nan 8.270 nan 0.000 0.427 70 I N 0.363 120.838 120.570 -0.159 0.000 2.163 70 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 70 I C 2.187 178.285 176.117 -0.033 0.000 1.085 70 I CA 1.439 62.706 61.300 -0.055 0.000 1.347 70 I CB -0.502 37.515 38.000 0.029 0.000 1.044 70 I HN 0.187 nan 8.210 nan 0.000 0.408 71 T N 0.786 115.328 114.554 -0.021 0.000 2.674 71 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 71 T C 2.078 176.775 174.700 -0.006 0.000 1.039 71 T CA 1.559 63.659 62.100 0.000 0.000 1.150 71 T CB -0.397 68.480 68.868 0.015 0.000 0.864 71 T HN 0.487 nan 8.240 nan 0.000 0.427 72 A N 1.356 124.159 122.820 -0.027 0.000 1.986 72 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 72 A C 2.572 180.157 177.584 0.002 0.000 1.171 72 A CA 2.012 54.038 52.037 -0.019 0.000 0.640 72 A CB -1.016 17.957 19.000 -0.045 0.000 0.811 72 A HN 0.532 nan 8.150 nan 0.000 0.451 73 A N -0.701 122.109 122.820 -0.016 0.000 1.873 73 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 73 A C 2.227 179.840 177.584 0.048 0.000 1.186 73 A CA 1.644 53.696 52.037 0.026 0.000 0.616 73 A CB -0.902 18.110 19.000 0.020 0.000 0.823 73 A HN 0.384 nan 8.150 nan 0.000 0.442 74 V N 0.032 119.967 119.914 0.034 0.000 2.295 74 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 74 V C 2.774 178.891 176.094 0.039 0.000 1.049 74 V CA 2.540 64.863 62.300 0.038 0.000 1.024 74 V CB -1.342 30.500 31.823 0.031 0.000 0.648 74 V HN 0.626 nan 8.190 nan 0.000 0.447 75 T N 0.480 115.054 114.554 0.034 0.000 2.643 75 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 75 T C 1.539 176.269 174.700 0.049 0.000 1.045 75 T CA 1.539 63.660 62.100 0.034 0.000 1.155 75 T CB -0.455 68.429 68.868 0.026 0.000 0.863 75 T HN 0.410 nan 8.240 nan 0.000 0.420 76 N N 1.228 119.972 118.700 0.074 0.000 2.680 76 N HA 0.059 4.799 4.740 -0.000 0.000 0.197 76 N C 1.371 176.930 175.510 0.083 0.000 1.288 76 N CA 0.692 53.808 53.050 0.110 0.000 0.924 76 N CB -0.613 37.997 38.487 0.205 0.000 1.025 76 N HN 0.634 nan 8.380 nan 0.000 0.447 77 G N 0.501 109.337 108.800 0.061 0.000 2.233 77 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.270 77 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.270 77 G C 0.285 175.227 174.900 0.070 0.000 1.011 77 G CA 0.499 45.631 45.100 0.054 0.000 0.762 77 G HN 0.547 nan 8.290 nan 0.000 0.511 78 C N 0.537 119.892 119.300 0.091 0.000 2.394 78 C HA 0.742 5.202 4.460 -0.000 0.000 0.362 78 C C 1.894 176.958 174.990 0.122 0.000 1.268 78 C CA 0.441 59.530 59.018 0.117 0.000 1.828 78 C CB 0.246 28.073 27.740 0.145 0.000 2.442 78 C HN 0.976 nan 8.230 nan 0.000 0.549 79 A N 4.819 127.718 122.820 0.132 0.000 1.943 79 A HA 0.080 4.400 4.320 -0.000 0.000 0.213 79 A C 1.676 179.348 177.584 0.146 0.000 1.181 79 A CA 0.803 52.911 52.037 0.118 0.000 0.653 79 A CB -0.614 18.447 19.000 0.101 0.000 0.833 79 A HN 0.962 nan 8.150 nan 0.000 0.451 80 F N 0.295 120.278 119.950 0.055 0.000 2.060 80 F HA -0.210 4.317 4.527 -0.000 0.000 0.295 80 F C 2.346 178.195 175.800 0.082 0.000 1.120 80 F CA 2.071 60.105 58.000 0.057 0.000 1.205 80 F CB -0.556 38.468 39.000 0.040 0.000 0.986 80 F HN 0.237 nan 8.300 nan 0.000 0.470 81 C N -0.229 119.316 119.300 0.408 0.000 2.422 81 C HA -0.069 4.391 4.460 -0.000 0.000 0.286 81 C C 2.850 177.993 174.990 0.255 0.000 1.412 81 C CA 0.971 60.203 59.018 0.357 0.000 1.786 81 C CB -1.292 26.679 27.740 0.385 0.000 1.835 81 C HN 0.511 nan 8.230 nan 0.000 0.533 82 V N 0.181 120.179 119.914 0.140 0.000 2.951 82 V HA 0.071 4.191 4.120 -0.000 0.000 0.255 82 V C 2.277 178.406 176.094 0.058 0.000 1.088 82 V CA 1.837 64.198 62.300 0.102 0.000 1.109 82 V CB -0.139 31.730 31.823 0.076 0.000 0.724 82 V HN 0.513 nan 8.190 nan 0.000 0.471 83 A N -0.299 122.509 122.820 -0.021 0.000 1.887 83 A HA 0.178 4.498 4.320 -0.000 0.000 0.212 83 A C 2.303 179.828 177.584 -0.099 0.000 1.198 83 A CA 1.224 53.220 52.037 -0.068 0.000 0.628 83 A CB -1.141 17.786 19.000 -0.122 0.000 0.847 83 A HN 0.521 nan 8.150 nan 0.000 0.449 84 G N -0.969 107.693 108.800 -0.230 0.000 2.469 84 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 84 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 84 G C 1.373 176.207 174.900 -0.110 0.000 1.150 84 G CA 1.118 46.076 45.100 -0.238 0.000 0.763 84 G HN 0.683 nan 8.290 nan 0.000 0.561 85 H N 0.119 119.196 119.070 0.012 0.000 2.556 85 H HA 0.061 4.617 4.556 -0.000 0.000 0.268 85 H C 2.049 177.435 175.328 0.097 0.000 0.996 85 H CA 1.236 57.330 56.048 0.076 0.000 1.157 85 H CB 0.284 30.082 29.762 0.060 0.000 1.355 85 H HN 0.309 nan 8.280 nan 0.000 0.597 86 T N -0.501 114.134 114.554 0.136 0.000 3.040 86 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 86 T C 2.307 177.053 174.700 0.076 0.000 1.064 86 T CA 0.557 62.714 62.100 0.095 0.000 1.110 86 T CB 0.216 69.115 68.868 0.052 0.000 0.921 86 T HN 0.361 nan 8.240 nan 0.000 0.480 87 A N 1.443 124.304 122.820 0.067 0.000 1.855 87 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 87 A C 1.926 179.569 177.584 0.098 0.000 1.191 87 A CA 1.091 53.166 52.037 0.063 0.000 0.613 87 A CB -1.088 17.947 19.000 0.057 0.000 0.829 87 A HN 0.417 nan 8.150 nan 0.000 0.442 88 F N 1.706 121.648 119.950 -0.013 0.000 2.192 88 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 88 F C 2.453 178.264 175.800 0.018 0.000 1.079 88 F CA 1.780 59.777 58.000 -0.005 0.000 1.303 88 F CB -0.197 38.788 39.000 -0.025 0.000 1.024 88 F HN 0.197 nan 8.300 nan 0.000 0.494 89 S N 0.291 116.065 115.700 0.124 0.000 2.419 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 89 S C 1.993 176.568 174.600 -0.042 0.000 1.016 89 S CA 1.476 59.703 58.200 0.046 0.000 0.974 89 S CB -0.244 63.014 63.200 0.097 0.000 0.786 89 S HN 0.426 nan 8.310 nan 0.000 0.492 90 I N -0.012 120.532 120.570 -0.043 0.000 2.899 90 I HA 0.075 4.245 4.170 -0.000 0.000 0.257 90 I C 2.087 178.149 176.117 -0.091 0.000 1.115 90 I CA 0.453 61.722 61.300 -0.052 0.000 1.451 90 I CB -0.102 37.886 38.000 -0.020 0.000 1.251 90 I HN 0.006 nan 8.210 nan 0.000 0.456 91 K N 0.802 121.142 120.400 -0.100 0.000 2.103 91 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 91 K C 1.966 178.442 176.600 -0.206 0.000 1.048 91 K CA 1.592 57.810 56.287 -0.114 0.000 0.930 91 K CB -0.162 32.298 32.500 -0.067 0.000 0.716 91 K HN 0.200 nan 8.250 nan 0.000 0.444 92 Q N -1.516 118.052 119.800 -0.385 0.000 2.280 92 Q HA 0.251 4.591 4.340 -0.000 0.000 0.244 92 Q C 0.995 176.770 176.000 -0.375 0.000 0.847 92 Q CA 0.322 55.815 55.803 -0.516 0.000 0.945 92 Q CB 0.834 28.849 28.738 -1.205 0.000 1.115 92 Q HN 0.104 nan 8.270 nan 0.000 0.513 93 I N 0.501 120.899 120.570 -0.288 0.000 4.338 93 I HA 0.052 4.222 4.170 -0.000 0.000 0.315 93 I C 0.302 176.367 176.117 -0.086 0.000 1.262 93 I CA 0.575 61.782 61.300 -0.154 0.000 1.298 93 I CB -0.363 37.577 38.000 -0.100 0.000 1.257 93 I HN 0.356 nan 8.210 nan 0.000 0.444 97 P HA -0.119 nan 4.420 nan 0.000 0.215 97 P C 0.847 178.154 177.300 0.012 0.000 1.157 97 P CA 1.607 64.713 63.100 0.009 0.000 0.868 97 P CB 0.175 31.878 31.700 0.006 0.000 0.788 98 D N -0.721 119.686 120.400 0.011 0.000 2.123 98 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 98 D C 1.904 178.215 176.300 0.018 0.000 0.992 98 D CA 1.034 55.042 54.000 0.013 0.000 0.833 98 D CB -0.408 40.399 40.800 0.011 0.000 0.954 98 D HN 0.073 nan 8.370 nan 0.000 0.455 99 L N 1.242 122.477 121.223 0.019 0.000 1.961 99 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 99 L C 2.414 179.302 176.870 0.030 0.000 1.075 99 L CA 1.334 56.189 54.840 0.026 0.000 0.749 99 L CB -1.077 40.998 42.059 0.026 0.000 0.890 99 L HN -0.010 nan 8.230 nan 0.000 0.433 100 L N -0.574 120.667 121.223 0.030 0.000 2.051 100 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 100 L C 2.566 179.456 176.870 0.033 0.000 1.076 100 L CA 1.805 56.667 54.840 0.036 0.000 0.758 100 L CB -0.522 41.557 42.059 0.034 0.000 0.890 100 L HN 0.442 nan 8.230 nan 0.000 0.433 101 E N -0.055 120.161 120.200 0.026 0.000 2.031 101 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 101 E C 2.181 178.796 176.600 0.026 0.000 0.994 101 E CA 1.399 57.813 56.400 0.024 0.000 0.800 101 E CB -0.271 29.440 29.700 0.019 0.000 0.752 101 E HN 0.671 nan 8.360 nan 0.000 0.447 102 A N 0.954 123.790 122.820 0.026 0.000 1.978 102 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 102 A C 2.375 179.978 177.584 0.032 0.000 1.170 102 A CA 1.038 53.092 52.037 0.028 0.000 0.636 102 A CB -0.581 18.435 19.000 0.028 0.000 0.810 102 A HN 0.192 nan 8.150 nan 0.000 0.448 103 L N -1.374 119.870 121.223 0.036 0.000 1.988 103 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 103 L C 2.855 179.747 176.870 0.036 0.000 1.071 103 L CA 1.618 56.482 54.840 0.039 0.000 0.744 103 L CB -0.476 41.609 42.059 0.044 0.000 0.893 103 L HN 0.299 nan 8.230 nan 0.000 0.433 104 R N -0.009 120.513 120.500 0.036 0.000 2.105 104 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 104 R C 1.550 177.869 176.300 0.031 0.000 1.135 104 R CA 1.309 57.431 56.100 0.035 0.000 0.967 104 R CB -0.269 30.051 30.300 0.034 0.000 0.861 104 R HN 0.398 nan 8.270 nan 0.000 0.442 105 N N -0.302 118.415 118.700 0.028 0.000 2.322 105 N HA 0.097 4.837 4.740 -0.000 0.000 0.194 105 N C 0.150 175.675 175.510 0.026 0.000 1.126 105 N CA 0.764 53.829 53.050 0.025 0.000 0.845 105 N CB 1.246 39.746 38.487 0.022 0.000 0.976 105 N HN 0.179 nan 8.380 nan 0.000 0.475 106 A N 0.356 123.193 122.820 0.029 0.000 2.847 106 A HA -0.195 4.125 4.320 -0.000 0.000 0.263 106 A C 0.654 178.256 177.584 0.030 0.000 1.391 106 A CA 1.345 53.400 52.037 0.030 0.000 0.866 106 A CB -2.589 16.428 19.000 0.028 0.000 1.057 106 A HN 0.387 nan 8.150 nan 0.000 0.673 107 T N -1.509 113.063 114.554 0.029 0.000 2.882 107 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 107 T C -2.433 172.286 174.700 0.031 0.000 0.992 107 T CA -1.838 60.279 62.100 0.027 0.000 1.076 107 T CB 1.164 70.046 68.868 0.023 0.000 0.961 107 T HN 0.191 nan 8.240 nan 0.000 0.490 108 P HA 0.110 nan 4.420 nan 0.000 0.260 108 P C -0.306 177.012 177.300 0.030 0.000 1.185 108 P CA 0.045 63.165 63.100 0.033 0.000 0.763 108 P CB -0.127 31.591 31.700 0.030 0.000 0.776 109 I N 2.850 123.440 120.570 0.034 0.000 2.363 109 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 109 I C 1.003 177.135 176.117 0.025 0.000 1.075 109 I CA 0.061 61.379 61.300 0.030 0.000 1.333 109 I CB 0.554 38.575 38.000 0.035 0.000 1.415 109 I HN 0.305 nan 8.210 nan 0.000 0.502 110 D N 4.414 124.825 120.400 0.018 0.000 2.216 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 110 D C 1.084 177.389 176.300 0.008 0.000 0.960 110 D CA 0.876 54.884 54.000 0.014 0.000 0.861 110 D CB 0.149 40.956 40.800 0.012 0.000 0.985 110 D HN 0.618 nan 8.370 nan 0.000 0.493 111 D N 0.754 121.159 120.400 0.008 0.000 2.392 111 D HA -0.087 4.553 4.640 -0.000 0.000 0.228 111 D C 0.054 176.353 176.300 -0.002 0.000 1.003 111 D CA 0.571 54.573 54.000 0.002 0.000 0.917 111 D CB 0.133 40.934 40.800 0.003 0.000 0.890 111 D HN 0.128 nan 8.370 nan 0.000 0.532 112 D N -0.438 119.963 120.400 0.002 0.000 2.354 112 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 112 D C -2.207 174.094 176.300 0.001 0.000 1.361 112 D CA -1.609 52.389 54.000 -0.004 0.000 0.992 112 D CB 2.001 42.801 40.800 -0.001 0.000 1.409 112 D HN -0.327 nan 8.370 nan 0.000 0.573 113 P HA -0.117 nan 4.420 nan 0.000 0.215 113 P C 1.322 178.618 177.300 -0.007 0.000 1.157 113 P CA 1.040 64.136 63.100 -0.006 0.000 0.863 113 P CB 0.327 32.013 31.700 -0.025 0.000 0.787 114 K N -0.585 119.782 120.400 -0.056 0.000 2.089 114 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 114 K C 1.645 178.283 176.600 0.063 0.000 1.048 114 K CA 1.486 57.712 56.287 -0.102 0.000 0.926 114 K CB -0.567 31.802 32.500 -0.219 0.000 0.714 114 K HN -0.011 nan 8.250 nan 0.000 0.448 115 L N 0.303 121.569 121.223 0.071 0.000 2.446 115 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 115 L C 1.613 178.550 176.870 0.110 0.000 1.116 115 L CA 1.220 56.131 54.840 0.119 0.000 0.844 115 L CB -0.096 42.014 42.059 0.085 0.000 0.970 115 L HN 0.227 nan 8.230 nan 0.000 0.457 116 D N -1.390 119.061 120.400 0.086 0.000 2.123 116 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 116 D C 1.927 178.300 176.300 0.121 0.000 0.976 116 D CA 1.432 55.483 54.000 0.085 0.000 0.831 116 D CB 0.325 41.161 40.800 0.059 0.000 0.974 116 D HN 0.124 nan 8.370 nan 0.000 0.469 117 T N 0.126 114.763 114.554 0.138 0.000 2.821 117 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 117 T C 1.753 176.637 174.700 0.306 0.000 1.046 117 T CA 0.949 63.166 62.100 0.194 0.000 1.139 117 T CB -0.281 68.676 68.868 0.147 0.000 0.871 117 T HN 0.169 nan 8.240 nan 0.000 0.454 118 L N 1.023 122.435 121.223 0.315 0.000 2.217 118 L HA 0.236 4.576 4.340 -0.000 0.000 0.211 118 L C 2.334 179.355 176.870 0.252 0.000 1.107 118 L CA 1.403 56.428 54.840 0.308 0.000 0.783 118 L CB -0.650 41.515 42.059 0.176 0.000 0.919 118 L HN 0.151 nan 8.230 nan 0.000 0.442 119 A N -0.276 122.658 122.820 0.191 0.000 1.855 119 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 119 A C 2.167 179.831 177.584 0.134 0.000 1.195 119 A CA 1.145 53.262 52.037 0.134 0.000 0.610 119 A CB -0.438 18.622 19.000 0.100 0.000 0.837 119 A HN 0.353 nan 8.150 nan 0.000 0.444 120 K N -0.891 119.598 120.400 0.149 0.000 2.160 120 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 120 K C 1.622 178.311 176.600 0.150 0.000 1.047 120 K CA 1.419 57.786 56.287 0.133 0.000 0.930 120 K CB -0.585 32.001 32.500 0.144 0.000 0.720 120 K HN 0.567 nan 8.250 nan 0.000 0.450 121 F N 1.903 121.884 119.950 0.051 0.000 2.293 121 F HA -0.098 4.429 4.527 0.000 0.000 0.297 121 F C 2.092 177.856 175.800 -0.061 0.000 1.089 121 F CA 1.097 59.087 58.000 -0.017 0.000 1.377 121 F CB -0.051 38.923 39.000 -0.043 0.000 1.051 121 F HN -0.083 nan 8.300 nan 0.000 0.511 122 T N 1.050 115.659 114.554 0.091 0.000 2.867 122 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 122 T C 2.073 176.732 174.700 -0.068 0.000 1.057 122 T CA 1.655 63.751 62.100 -0.007 0.000 1.136 122 T CB -0.252 68.640 68.868 0.040 0.000 0.874 122 T HN 0.224 nan 8.240 nan 0.000 0.466 123 I N 1.285 121.831 120.570 -0.039 0.000 2.162 123 I HA -0.077 4.093 4.170 -0.000 0.000 0.238 123 I C 2.971 179.037 176.117 -0.086 0.000 1.076 123 I CA 0.876 62.152 61.300 -0.040 0.000 1.353 123 I CB -0.650 37.347 38.000 -0.005 0.000 1.063 123 I HN 0.149 nan 8.210 nan 0.000 0.408 124 A N 0.920 123.670 122.820 -0.117 0.000 1.894 124 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 124 A C 2.450 179.900 177.584 -0.223 0.000 1.237 124 A CA 2.670 54.606 52.037 -0.168 0.000 0.660 124 A CB -1.374 17.492 19.000 -0.223 0.000 0.835 124 A HN 0.258 nan 8.150 nan 0.000 0.461 125 V N 0.194 119.900 119.914 -0.346 0.000 2.282 125 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 125 V C 2.440 178.442 176.094 -0.153 0.000 1.057 125 V CA 2.324 64.444 62.300 -0.300 0.000 1.032 125 V CB -0.707 30.919 31.823 -0.329 0.000 0.645 125 V HN 0.602 nan 8.190 nan 0.000 0.447 126 I N 0.027 120.532 120.570 -0.107 0.000 2.233 126 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 126 I C 2.300 178.400 176.117 -0.028 0.000 1.093 126 I CA 1.355 62.628 61.300 -0.045 0.000 1.380 126 I CB -0.595 37.395 38.000 -0.017 0.000 1.067 126 I HN 0.339 nan 8.210 nan 0.000 0.413 127 N N 0.665 119.341 118.700 -0.039 0.000 2.142 127 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 127 N C 1.868 177.356 175.510 -0.037 0.000 1.023 127 N CA 2.049 55.081 53.050 -0.029 0.000 0.852 127 N CB -0.561 37.909 38.487 -0.028 0.000 0.998 127 N HN 0.427 nan 8.380 nan 0.000 0.424 128 T N -1.502 113.016 114.554 -0.060 0.000 3.107 128 T HA 0.142 4.492 4.350 -0.000 0.000 0.249 128 T C 0.255 174.919 174.700 -0.059 0.000 1.096 128 T CA -0.163 61.901 62.100 -0.059 0.000 1.012 128 T CB 0.077 68.901 68.868 -0.074 0.000 0.977 128 T HN -0.074 nan 8.240 nan 0.000 0.527 129 K N 0.495 120.862 120.400 -0.056 0.000 3.069 129 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 129 K C 1.198 177.759 176.600 -0.065 0.000 1.082 129 K CA 0.920 57.179 56.287 -0.046 0.000 0.782 129 K CB -2.363 30.121 32.500 -0.027 0.000 1.230 129 K HN 1.094 nan 8.250 nan 0.000 0.488 130 G N -0.254 108.485 108.800 -0.101 0.000 2.232 130 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.226 130 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.226 130 G C 0.140 174.970 174.900 -0.118 0.000 0.996 130 G CA 0.124 45.154 45.100 -0.116 0.000 0.626 130 G HN 0.301 nan 8.290 nan 0.000 0.509 131 R N 1.620 122.063 120.500 -0.095 0.000 4.154 131 R HA 0.338 4.678 4.340 -0.000 0.000 0.186 131 R C 1.992 178.240 176.300 -0.087 0.000 1.750 131 R CA 0.367 56.419 56.100 -0.081 0.000 1.431 131 R CB 0.142 30.408 30.300 -0.057 0.000 1.383 131 R HN 0.561 nan 8.270 nan 0.000 0.788 132 V N -1.259 118.589 119.914 -0.111 0.000 2.871 132 V HA 0.194 4.314 4.120 -0.000 0.000 0.256 132 V C 1.012 177.098 176.094 -0.013 0.000 1.082 132 V CA 0.720 62.950 62.300 -0.116 0.000 1.105 132 V CB -0.774 30.902 31.823 -0.245 0.000 0.713 132 V HN 0.698 nan 8.190 nan 0.000 0.473 133 G N 0.448 109.251 108.800 0.004 0.000 2.662 133 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 133 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 133 G C -0.395 174.561 174.900 0.093 0.000 1.271 133 G CA -0.001 45.117 45.100 0.031 0.000 0.816 133 G HN 0.280 nan 8.290 nan 0.000 0.608 134 D N 0.242 120.688 120.400 0.077 0.000 2.149 134 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 134 D C 2.194 178.596 176.300 0.171 0.000 0.972 134 D CA 1.631 55.700 54.000 0.115 0.000 0.835 134 D CB -0.000 40.840 40.800 0.067 0.000 0.966 134 D HN 0.660 nan 8.370 nan 0.000 0.476 135 E N 0.538 120.818 120.200 0.133 0.000 2.072 135 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 135 E C 2.029 178.736 176.600 0.178 0.000 0.985 135 E CA 1.079 57.559 56.400 0.133 0.000 0.801 135 E CB -0.062 29.693 29.700 0.092 0.000 0.750 135 E HN 0.212 nan 8.360 nan 0.000 0.452 136 A N -0.225 122.717 122.820 0.204 0.000 2.066 136 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 136 A C 1.817 179.647 177.584 0.410 0.000 1.157 136 A CA 0.665 52.860 52.037 0.264 0.000 0.670 136 A CB -0.392 18.735 19.000 0.211 0.000 0.804 136 A HN 0.324 nan 8.150 nan 0.000 0.453 137 F N 0.187 120.292 119.950 0.258 0.000 2.317 137 F HA 0.227 4.754 4.527 -0.000 0.000 0.293 137 F C 2.429 178.362 175.800 0.221 0.000 1.085 137 F CA 0.718 58.894 58.000 0.293 0.000 1.390 137 F CB -0.150 38.981 39.000 0.219 0.000 1.077 137 F HN 0.222 nan 8.300 nan 0.000 0.517 138 A N -0.082 122.927 122.820 0.316 0.000 1.933 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 138 A C 1.930 179.568 177.584 0.091 0.000 1.175 138 A CA 2.082 54.226 52.037 0.180 0.000 0.628 138 A CB -0.888 18.208 19.000 0.159 0.000 0.814 138 A HN 0.373 nan 8.150 nan 0.000 0.444 139 D N -1.262 119.211 120.400 0.122 0.000 2.144 139 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 139 D C 1.568 177.907 176.300 0.065 0.000 0.978 139 D CA 0.941 54.995 54.000 0.091 0.000 0.833 139 D CB -0.396 40.482 40.800 0.130 0.000 0.961 139 D HN 0.420 nan 8.370 nan 0.000 0.470 140 F N 1.618 121.487 119.950 -0.135 0.000 2.069 140 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 140 F C 2.166 177.829 175.800 -0.228 0.000 1.113 140 F CA 1.314 59.143 58.000 -0.285 0.000 1.214 140 F CB -0.433 38.081 39.000 -0.811 0.000 0.978 140 F HN -0.106 nan 8.300 nan 0.000 0.474 141 L N 0.081 121.188 121.223 -0.193 0.000 1.989 141 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 141 L C 2.535 179.298 176.870 -0.179 0.000 1.071 141 L CA 2.168 56.882 54.840 -0.210 0.000 0.749 141 L CB -1.314 40.679 42.059 -0.109 0.000 0.890 141 L HN 0.289 nan 8.230 nan 0.000 0.431 142 E N 0.458 120.596 120.200 -0.104 0.000 2.136 142 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 142 E C 2.144 178.651 176.600 -0.154 0.000 1.035 142 E CA 2.139 58.483 56.400 -0.093 0.000 0.838 142 E CB -0.104 29.570 29.700 -0.043 0.000 0.748 142 E HN 0.262 nan 8.360 nan 0.000 0.459 143 V N -0.499 119.290 119.914 -0.209 0.000 2.913 143 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 143 V C 1.543 177.378 176.094 -0.432 0.000 1.098 143 V CA 1.642 63.773 62.300 -0.282 0.000 1.121 143 V CB 0.255 31.911 31.823 -0.278 0.000 0.714 143 V HN 0.676 nan 8.190 nan 0.000 0.487 144 G N -2.738 105.791 108.800 -0.451 0.000 2.273 144 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.162 144 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.162 144 G C -0.088 174.511 174.900 -0.501 0.000 1.006 144 G CA -0.171 44.663 45.100 -0.443 0.000 0.704 144 G HN 0.360 nan 8.290 nan 0.000 0.487 145 Y N 1.764 121.748 120.300 -0.527 0.000 2.289 145 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 145 Y C 1.345 176.981 175.900 -0.440 0.000 1.324 145 Y CA 0.342 58.037 58.100 -0.675 0.000 1.478 145 Y CB 0.816 38.339 38.460 -1.562 0.000 1.378 145 Y HN 0.279 nan 8.280 nan 0.000 0.558 146 T N -3.199 111.314 114.554 -0.070 0.000 2.907 146 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 146 T C -2.403 172.369 174.700 0.121 0.000 1.066 146 T CA -2.272 59.837 62.100 0.015 0.000 1.012 146 T CB 1.895 70.785 68.868 0.037 0.000 1.184 146 T HN 0.167 nan 8.240 nan 0.000 0.522 147 P HA -0.043 nan 4.420 nan 0.000 0.218 147 P C 1.363 178.783 177.300 0.201 0.000 1.148 147 P CA 0.899 64.159 63.100 0.267 0.000 0.822 147 P CB 0.178 32.029 31.700 0.252 0.000 0.784 148 E N 0.046 120.327 120.200 0.135 0.000 2.031 148 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 148 E C 1.664 178.328 176.600 0.108 0.000 0.994 148 E CA 1.435 57.897 56.400 0.102 0.000 0.800 148 E CB -0.492 29.250 29.700 0.070 0.000 0.752 148 E HN 0.275 nan 8.360 nan 0.000 0.447 149 N N 0.327 119.096 118.700 0.115 0.000 2.104 149 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 149 N C 1.902 177.509 175.510 0.161 0.000 1.024 149 N CA 0.993 54.104 53.050 0.101 0.000 0.853 149 N CB -0.243 38.252 38.487 0.014 0.000 1.008 149 N HN 0.205 nan 8.380 nan 0.000 0.424 150 A N 1.697 124.657 122.820 0.233 0.000 1.851 150 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 150 A C 2.131 179.797 177.584 0.137 0.000 1.195 150 A CA 1.248 53.337 52.037 0.085 0.000 0.622 150 A CB -0.979 18.127 19.000 0.177 0.000 0.831 150 A HN 0.204 nan 8.150 nan 0.000 0.444 151 L N -0.725 120.581 121.223 0.138 0.000 2.265 151 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 151 L C 1.834 178.741 176.870 0.062 0.000 1.117 151 L CA 1.183 56.078 54.840 0.092 0.000 0.782 151 L CB -0.538 41.570 42.059 0.081 0.000 0.914 151 L HN 0.337 nan 8.230 nan 0.000 0.441 152 D N -0.638 119.800 120.400 0.063 0.000 2.183 152 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 152 D C 2.321 178.639 176.300 0.031 0.000 0.962 152 D CA 0.743 54.767 54.000 0.039 0.000 0.849 152 D CB 0.185 41.007 40.800 0.035 0.000 0.978 152 D HN 0.028 nan 8.370 nan 0.000 0.488 153 V N 0.763 120.705 119.914 0.047 0.000 2.252 153 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 153 V C 2.695 178.806 176.094 0.028 0.000 1.056 153 V CA 1.284 63.613 62.300 0.049 0.000 1.022 153 V CB -0.839 31.049 31.823 0.107 0.000 0.641 153 V HN 0.055 nan 8.190 nan 0.000 0.445 154 V N -0.182 119.752 119.914 0.034 0.000 2.380 154 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 154 V C 2.415 178.505 176.094 -0.006 0.000 1.063 154 V CA 2.114 64.416 62.300 0.004 0.000 1.055 154 V CB -0.729 31.101 31.823 0.012 0.000 0.657 154 V HN 0.516 nan 8.190 nan 0.000 0.455 155 L N 1.513 122.738 121.223 0.003 0.000 1.990 155 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 155 L C 2.363 179.222 176.870 -0.018 0.000 1.072 155 L CA 2.666 57.502 54.840 -0.006 0.000 0.755 155 L CB -1.465 40.594 42.059 0.000 0.000 0.889 155 L HN 0.282 nan 8.230 nan 0.000 0.432 156 G N -1.533 107.257 108.800 -0.016 0.000 2.408 156 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 156 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 156 G C 1.557 176.432 174.900 -0.041 0.000 1.150 156 G CA 0.929 46.013 45.100 -0.027 0.000 0.776 156 G HN 0.356 nan 8.290 nan 0.000 0.542 157 V N 1.528 121.418 119.914 -0.041 0.000 2.287 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 157 V C 3.213 179.258 176.094 -0.081 0.000 1.053 157 V CA 2.390 64.656 62.300 -0.058 0.000 1.027 157 V CB -0.572 31.219 31.823 -0.053 0.000 0.646 157 V HN 0.597 nan 8.190 nan 0.000 0.447 158 S N 0.103 115.762 115.700 -0.067 0.000 2.382 158 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 158 S C 2.015 176.568 174.600 -0.079 0.000 1.027 158 S CA 1.866 60.018 58.200 -0.079 0.000 0.991 158 S CB -0.455 62.716 63.200 -0.048 0.000 0.823 158 S HN 0.377 nan 8.310 nan 0.000 0.469 159 L N 2.362 123.557 121.223 -0.046 0.000 1.994 159 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 159 L C 2.736 179.606 176.870 0.000 0.000 1.071 159 L CA 2.217 57.053 54.840 -0.007 0.000 0.745 159 L CB -1.718 40.337 42.059 -0.006 0.000 0.892 159 L HN 0.390 nan 8.230 nan 0.000 0.431 160 A N -0.968 121.828 122.820 -0.040 0.000 2.019 160 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 160 A C 2.450 179.940 177.584 -0.156 0.000 1.164 160 A CA 1.889 53.895 52.037 -0.051 0.000 0.644 160 A CB -1.013 17.941 19.000 -0.076 0.000 0.805 160 A HN 0.713 nan 8.150 nan 0.000 0.449 161 S N -0.346 115.171 115.700 -0.304 0.000 2.402 161 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 161 S C 1.839 176.058 174.600 -0.635 0.000 1.021 161 S CA 1.307 59.038 58.200 -0.781 0.000 0.974 161 S CB -0.567 62.122 63.200 -0.853 0.000 0.800 161 S HN 0.442 nan 8.310 nan 0.000 0.484 162 L N 2.363 123.419 121.223 -0.278 0.000 2.017 162 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 162 L C 2.684 179.479 176.870 -0.126 0.000 1.073 162 L CA 2.053 56.807 54.840 -0.142 0.000 0.745 162 L CB -1.110 40.934 42.059 -0.025 0.000 0.894 162 L HN 0.732 nan 8.230 nan 0.000 0.432 163 C N -2.445 116.796 119.300 -0.097 0.000 2.533 163 C HA 0.153 4.613 4.460 -0.000 0.000 0.272 163 C C 2.187 177.160 174.990 -0.028 0.000 1.371 163 C CA 0.211 59.144 59.018 -0.143 0.000 1.758 163 C CB -1.782 25.877 27.740 -0.136 0.000 1.972 163 C HN 0.581 nan 8.230 nan 0.000 0.522 164 N N 0.405 119.114 118.700 0.016 0.000 2.148 164 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 164 N C 1.589 177.236 175.510 0.228 0.000 1.031 164 N CA 1.340 54.464 53.050 0.122 0.000 0.848 164 N CB -0.309 38.261 38.487 0.138 0.000 1.005 164 N HN 0.396 nan 8.380 nan 0.000 0.427 165 Y N 1.422 121.716 120.300 -0.009 0.000 2.181 165 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 165 Y C 2.488 178.372 175.900 -0.026 0.000 1.146 165 Y CA 0.471 58.565 58.100 -0.010 0.000 1.164 165 Y CB -1.103 37.352 38.460 -0.008 0.000 0.982 165 Y HN 0.085 nan 8.280 nan 0.000 0.515 166 A N 0.221 123.095 122.820 0.090 0.000 1.898 166 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 166 A C 2.141 179.687 177.584 -0.063 0.000 1.181 166 A CA 1.672 53.689 52.037 -0.033 0.000 0.620 166 A CB -1.044 17.866 19.000 -0.150 0.000 0.819 166 A HN 0.563 nan 8.150 nan 0.000 0.442 167 N N 0.121 118.776 118.700 -0.075 0.000 2.120 167 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 167 N C 0.489 176.004 175.510 0.008 0.000 1.024 167 N CA 0.660 53.655 53.050 -0.091 0.000 0.852 167 N CB -0.190 38.262 38.487 -0.058 0.000 1.003 167 N HN 0.409 nan 8.380 nan 0.000 0.424 171 D N 1.394 121.834 120.400 0.067 0.000 2.697 171 D HA -0.127 4.513 4.640 -0.000 0.000 0.235 171 D C 0.112 176.436 176.300 0.041 0.000 1.167 171 D CA 1.294 55.323 54.000 0.049 0.000 0.656 171 D CB -0.996 39.831 40.800 0.044 0.000 1.025 171 D HN 0.504 nan 8.370 nan 0.000 0.419 172 T N 2.241 116.796 114.554 0.000 0.000 2.871 172 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 172 T C -1.796 172.941 174.700 0.062 0.000 0.998 172 T CA -0.801 61.276 62.100 -0.037 0.000 1.162 172 T CB 0.877 69.594 68.868 -0.252 0.000 0.947 172 T HN 0.191 nan 8.240 nan 0.000 0.536 173 P HA 0.275 nan 4.420 nan 0.000 0.271 173 P C -0.476 176.952 177.300 0.214 0.000 1.218 173 P CA -0.646 62.527 63.100 0.122 0.000 0.780 173 P CB 0.489 32.237 31.700 0.080 0.000 0.901 174 I N 2.216 122.901 120.570 0.192 0.000 2.471 174 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 174 I C 0.981 177.169 176.117 0.119 0.000 1.079 174 I CA -0.015 61.397 61.300 0.187 0.000 1.398 174 I CB -0.891 37.153 38.000 0.072 0.000 1.403 174 I HN 0.224 nan 8.210 nan 0.000 0.530 175 N N 8.107 126.892 118.700 0.142 0.000 2.345 175 N HA 0.003 4.743 4.740 -0.000 0.000 0.243 175 N C -1.527 173.948 175.510 -0.057 0.000 1.246 175 N CA -0.431 52.655 53.050 0.060 0.000 0.863 175 N CB 0.009 38.557 38.487 0.101 0.000 1.096 175 N HN 0.397 nan 8.380 nan 0.000 0.446 176 P HA -0.109 nan 4.420 nan 0.000 0.213 176 P C -0.167 177.027 177.300 -0.176 0.000 1.170 176 P CA 1.171 64.206 63.100 -0.108 0.000 0.898 176 P CB 0.150 31.791 31.700 -0.098 0.000 0.787 177 E N 0.000 120.001 120.200 -0.332 0.000 2.725 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 177 E CA 0.000 56.164 56.400 -0.394 0.000 0.976 177 E CB 0.000 29.171 29.700 -0.882 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440