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_D DATA FIRST_RESID 2 DATA SEQUENCE SKFTIHTIET APERVKETLR TVKKDNXXYI PNLIGLLANA PTALETYRTV DATA SEQUENCE GEINRRNSLT PTEREVVQIT AAVTNGCAFC VAGHTAFSIK QIQXAPDLLE DATA SEQUENCE ALRNATPIDD DPKLDTLAKF TIAVINTKGR VGDEAFADFL EVGYTPENAL DATA SEQUENCE DVVLGVSLAS LCNYANNXAD TPINPELQQY V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 K N 2.114 122.485 120.400 -0.048 0.000 2.148 3 K HA 0.053 4.373 4.320 0.000 0.000 0.204 3 K C -0.225 176.112 176.600 -0.438 0.000 1.050 3 K CA 1.233 57.373 56.287 -0.246 0.000 0.942 3 K CB 0.059 32.383 32.500 -0.294 0.000 0.724 3 K HN 0.504 nan 8.250 nan 0.000 0.446 4 F N 0.083 120.007 119.950 -0.044 0.000 2.546 4 F HA 0.221 4.748 4.527 0.000 0.000 0.320 4 F C 0.425 176.170 175.800 -0.092 0.000 1.076 4 F CA -1.049 56.916 58.000 -0.058 0.000 0.928 4 F CB 1.741 40.708 39.000 -0.055 0.000 1.189 4 F HN -0.342 nan 8.300 nan 0.000 0.465 5 T N 4.087 118.670 114.554 0.049 0.000 2.907 5 T HA 0.336 4.686 4.350 0.000 0.000 0.298 5 T C -0.037 174.563 174.700 -0.166 0.000 1.017 5 T CA -0.171 61.851 62.100 -0.130 0.000 1.118 5 T CB 0.267 68.942 68.868 -0.322 0.000 0.948 5 T HN 0.153 nan 8.240 nan 0.000 0.531 6 I N 3.979 124.457 120.570 -0.154 0.000 2.307 6 I HA 0.229 4.399 4.170 0.000 0.000 0.289 6 I C 0.561 176.598 176.117 -0.133 0.000 1.021 6 I CA -0.538 60.695 61.300 -0.112 0.000 1.224 6 I CB 0.273 38.242 38.000 -0.053 0.000 1.376 6 I HN 0.665 nan 8.210 nan 0.000 0.470 7 H N 3.467 122.538 119.070 0.002 0.000 2.629 7 H HA 0.295 4.851 4.556 0.000 0.000 0.357 7 H C 0.881 176.213 175.328 0.006 0.000 1.121 7 H CA 0.320 56.372 56.048 0.006 0.000 1.406 7 H CB 0.991 30.754 29.762 0.003 0.000 1.456 7 H HN 0.649 nan 8.280 nan 0.000 0.579 8 T N -0.116 114.531 114.554 0.156 0.000 2.923 8 T HA 0.140 4.490 4.350 0.000 0.000 0.281 8 T C 1.313 176.068 174.700 0.092 0.000 0.995 8 T CA -0.808 61.350 62.100 0.097 0.000 0.985 8 T CB 0.970 69.881 68.868 0.071 0.000 1.114 8 T HN 0.465 nan 8.240 nan 0.000 0.548 9 I N 0.855 121.459 120.570 0.056 0.000 2.361 9 I HA -0.089 4.081 4.170 0.000 0.000 0.251 9 I C 2.146 178.282 176.117 0.032 0.000 1.133 9 I CA 1.566 62.886 61.300 0.033 0.000 1.413 9 I CB -0.740 37.275 38.000 0.024 0.000 1.073 9 I HN 0.658 nan 8.210 nan 0.000 0.424 10 E N -0.007 120.220 120.200 0.045 0.000 2.047 10 E HA -0.184 4.166 4.350 0.000 0.000 0.191 10 E C 2.247 178.877 176.600 0.051 0.000 0.987 10 E CA 2.008 58.433 56.400 0.041 0.000 0.799 10 E CB -0.974 28.752 29.700 0.042 0.000 0.752 10 E HN 0.683 nan 8.360 nan 0.000 0.449 11 T N -1.430 113.184 114.554 0.100 0.000 3.065 11 T HA 0.367 4.717 4.350 0.000 0.000 0.252 11 T C 0.952 175.708 174.700 0.092 0.000 1.099 11 T CA 0.302 62.495 62.100 0.156 0.000 1.063 11 T CB 0.048 69.066 68.868 0.250 0.000 0.948 11 T HN 0.122 nan 8.240 nan 0.000 0.506 12 A N 3.090 125.889 122.820 -0.034 0.000 2.520 12 A HA 0.476 4.796 4.320 0.000 0.000 0.235 12 A C -2.152 175.289 177.584 -0.238 0.000 1.065 12 A CA -1.112 50.718 52.037 -0.345 0.000 0.764 12 A CB -0.446 18.452 19.000 -0.170 0.000 1.002 12 A HN 0.314 nan 8.150 nan 0.000 0.502 13 P HA -0.062 nan 4.420 nan 0.000 0.266 13 P C 0.883 178.130 177.300 -0.088 0.000 1.186 13 P CA 0.070 63.085 63.100 -0.142 0.000 0.767 13 P CB 0.451 32.074 31.700 -0.129 0.000 0.820 14 E N 2.824 122.992 120.200 -0.053 0.000 2.130 14 E HA -0.241 4.109 4.350 0.000 0.000 0.196 14 E C 1.706 178.286 176.600 -0.033 0.000 0.998 14 E CA 1.438 57.817 56.400 -0.035 0.000 0.806 14 E CB -0.082 29.605 29.700 -0.022 0.000 0.738 14 E HN 0.511 nan 8.360 nan 0.000 0.459 15 R N -0.192 120.287 120.500 -0.036 0.000 2.316 15 R HA 0.032 4.372 4.340 0.000 0.000 0.202 15 R C 1.748 178.029 176.300 -0.031 0.000 1.029 15 R CA 0.682 56.765 56.100 -0.028 0.000 1.018 15 R CB 0.016 30.301 30.300 -0.024 0.000 0.888 15 R HN -0.052 nan 8.270 nan 0.000 0.471 16 V N 0.230 120.117 119.914 -0.045 0.000 3.621 16 V HA 0.047 4.167 4.120 0.000 0.000 0.263 16 V C 1.673 177.746 176.094 -0.036 0.000 1.272 16 V CA 0.417 62.691 62.300 -0.044 0.000 1.080 16 V CB 0.381 32.161 31.823 -0.070 0.000 0.816 16 V HN 0.094 nan 8.190 nan 0.000 0.451 17 K N 0.941 121.320 120.400 -0.036 0.000 2.032 17 K HA -0.268 4.052 4.320 0.000 0.000 0.218 17 K C 2.101 178.693 176.600 -0.013 0.000 1.054 17 K CA 2.203 58.476 56.287 -0.023 0.000 0.941 17 K CB -0.248 32.241 32.500 -0.018 0.000 0.720 17 K HN 0.331 nan 8.250 nan 0.000 0.449 18 E N -0.314 119.878 120.200 -0.012 0.000 2.023 18 E HA -0.157 4.193 4.350 0.000 0.000 0.196 18 E C 2.012 178.607 176.600 -0.008 0.000 1.003 18 E CA 2.067 58.462 56.400 -0.008 0.000 0.809 18 E CB -0.676 29.020 29.700 -0.008 0.000 0.755 18 E HN 0.275 nan 8.360 nan 0.000 0.449 19 T N 0.849 115.397 114.554 -0.009 0.000 2.737 19 T HA -0.150 4.200 4.350 0.000 0.000 0.269 19 T C 1.769 176.465 174.700 -0.006 0.000 1.040 19 T CA 1.171 63.267 62.100 -0.007 0.000 1.142 19 T CB -0.258 68.606 68.868 -0.005 0.000 0.861 19 T HN 0.113 nan 8.240 nan 0.000 0.456 20 L N 0.096 121.314 121.223 -0.009 0.000 2.141 20 L HA -0.050 4.290 4.340 0.000 0.000 0.209 20 L C 2.854 179.720 176.870 -0.006 0.000 1.094 20 L CA 1.298 56.134 54.840 -0.007 0.000 0.763 20 L CB -0.375 41.681 42.059 -0.005 0.000 0.908 20 L HN 0.208 nan 8.230 nan 0.000 0.437 21 R N -0.871 119.627 120.500 -0.004 0.000 2.092 21 R HA -0.114 4.226 4.340 0.000 0.000 0.231 21 R C 2.216 178.514 176.300 -0.003 0.000 1.119 21 R CA 1.769 57.869 56.100 -0.001 0.000 0.970 21 R CB -0.358 29.943 30.300 0.002 0.000 0.864 21 R HN 0.327 nan 8.270 nan 0.000 0.440 22 T N 0.534 115.085 114.554 -0.005 0.000 2.746 22 T HA -0.099 4.251 4.350 0.000 0.000 0.267 22 T C 1.928 176.621 174.700 -0.011 0.000 1.039 22 T CA 1.377 63.474 62.100 -0.006 0.000 1.142 22 T CB -0.122 68.743 68.868 -0.006 0.000 0.866 22 T HN 0.012 nan 8.240 nan 0.000 0.444 23 V N 1.470 121.373 119.914 -0.017 0.000 2.548 23 V HA -0.087 4.033 4.120 0.000 0.000 0.249 23 V C 2.433 178.491 176.094 -0.060 0.000 1.055 23 V CA 1.389 63.668 62.300 -0.034 0.000 1.065 23 V CB -0.552 31.252 31.823 -0.032 0.000 0.681 23 V HN 0.427 nan 8.190 nan 0.000 0.462 24 K N 1.321 121.694 120.400 -0.044 0.000 2.152 24 K HA -0.235 4.085 4.320 0.000 0.000 0.206 24 K C 2.127 178.715 176.600 -0.020 0.000 1.048 24 K CA 1.851 58.112 56.287 -0.042 0.000 0.933 24 K CB -0.032 32.464 32.500 -0.007 0.000 0.721 24 K HN 0.679 nan 8.250 nan 0.000 0.447 25 K N -1.186 119.210 120.400 -0.007 0.000 2.242 25 K HA 0.031 4.351 4.320 0.000 0.000 0.200 25 K C 1.051 177.657 176.600 0.010 0.000 1.050 25 K CA 0.922 57.215 56.287 0.010 0.000 0.981 25 K CB 0.116 32.624 32.500 0.013 0.000 0.795 25 K HN -0.080 nan 8.250 nan 0.000 0.477 26 D N 1.011 121.410 120.400 -0.003 0.000 2.384 26 D HA -0.008 4.632 4.640 0.000 0.000 0.222 26 D C -0.011 176.294 176.300 0.008 0.000 0.976 26 D CA 0.611 54.613 54.000 0.004 0.000 0.915 26 D CB -0.012 40.787 40.800 -0.001 0.000 0.896 26 D HN 0.249 nan 8.370 nan 0.000 0.523 31 I N 3.852 124.351 120.570 -0.118 0.000 2.355 31 I HA 0.421 4.591 4.170 0.000 0.000 0.288 31 I C -2.472 173.564 176.117 -0.134 0.000 0.999 31 I CA -2.229 58.950 61.300 -0.201 0.000 1.163 31 I CB 1.810 39.785 38.000 -0.043 0.000 1.316 31 I HN 0.376 nan 8.210 nan 0.000 0.454 32 P HA 0.014 nan 4.420 nan 0.000 0.262 32 P C 0.148 177.509 177.300 0.102 0.000 1.182 32 P CA 0.110 63.291 63.100 0.134 0.000 0.761 32 P CB 0.436 32.227 31.700 0.152 0.000 0.795 33 N N 2.084 120.869 118.700 0.142 0.000 2.364 33 N HA -0.135 4.605 4.740 0.000 0.000 0.183 33 N C 1.450 176.737 175.510 -0.372 0.000 1.022 33 N CA 0.686 53.662 53.050 -0.122 0.000 0.883 33 N CB -0.678 37.749 38.487 -0.100 0.000 0.965 33 N HN 0.354 nan 8.380 nan 0.000 0.438 34 L N 0.502 121.366 121.223 -0.597 0.000 2.187 34 L HA -0.069 4.271 4.340 0.000 0.000 0.213 34 L C 1.640 178.314 176.870 -0.327 0.000 1.100 34 L CA 1.439 55.949 54.840 -0.550 0.000 0.765 34 L CB -0.219 41.573 42.059 -0.445 0.000 0.904 34 L HN 0.060 nan 8.230 nan 0.000 0.437 35 I N -0.631 119.830 120.570 -0.182 0.000 2.494 35 I HA 0.009 4.179 4.170 0.000 0.000 0.250 35 I C 2.498 178.576 176.117 -0.066 0.000 1.112 35 I CA 1.129 62.369 61.300 -0.100 0.000 1.438 35 I CB -1.927 36.053 38.000 -0.032 0.000 1.111 35 I HN 0.362 nan 8.210 nan 0.000 0.431 36 G N 1.522 110.293 108.800 -0.049 0.000 2.450 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 36 G C 1.726 176.629 174.900 0.004 0.000 1.130 36 G CA 0.865 45.971 45.100 0.010 0.000 0.760 36 G HN 0.318 nan 8.290 nan 0.000 0.557 37 L N 0.388 121.544 121.223 -0.113 0.000 1.988 37 L HA 0.164 4.504 4.340 0.000 0.000 0.207 37 L C 2.623 179.402 176.870 -0.151 0.000 1.071 37 L CA 1.409 56.145 54.840 -0.174 0.000 0.744 37 L CB -0.623 41.239 42.059 -0.329 0.000 0.893 37 L HN 0.178 nan 8.230 nan 0.000 0.433 38 L N 0.035 121.150 121.223 -0.181 0.000 2.261 38 L HA -0.173 4.167 4.340 0.000 0.000 0.216 38 L C 2.649 179.490 176.870 -0.048 0.000 1.114 38 L CA 0.854 55.611 54.840 -0.138 0.000 0.777 38 L CB -0.989 40.974 42.059 -0.160 0.000 0.910 38 L HN 0.463 nan 8.230 nan 0.000 0.440 39 A N 0.198 123.013 122.820 -0.008 0.000 2.024 39 A HA -0.232 4.088 4.320 0.000 0.000 0.220 39 A C 2.017 179.590 177.584 -0.019 0.000 1.164 39 A CA 1.664 53.692 52.037 -0.014 0.000 0.643 39 A CB -0.559 18.432 19.000 -0.014 0.000 0.806 39 A HN 0.479 nan 8.150 nan 0.000 0.451 40 N N 0.060 118.822 118.700 0.103 0.000 2.348 40 N HA -0.079 4.661 4.740 0.000 0.000 0.185 40 N C 0.485 176.038 175.510 0.072 0.000 1.019 40 N CA 1.271 54.411 53.050 0.150 0.000 0.880 40 N CB -0.208 38.430 38.487 0.252 0.000 0.965 40 N HN 0.473 nan 8.380 nan 0.000 0.437 41 A N 0.358 123.196 122.820 0.030 0.000 2.815 41 A HA 0.444 4.764 4.320 0.000 0.000 0.318 41 A C -1.897 175.686 177.584 -0.001 0.000 1.186 41 A CA -1.182 50.866 52.037 0.019 0.000 0.754 41 A CB 1.281 20.297 19.000 0.026 0.000 1.151 41 A HN -0.154 nan 8.150 nan 0.000 0.452 42 P HA -0.228 nan 4.420 nan 0.000 0.216 42 P C 1.807 179.105 177.300 -0.002 0.000 1.154 42 P CA 2.599 65.691 63.100 -0.013 0.000 0.865 42 P CB 0.042 31.731 31.700 -0.019 0.000 0.789 43 T N -3.400 111.155 114.554 0.002 0.000 2.962 43 T HA 0.010 4.360 4.350 0.000 0.000 0.270 43 T C 1.832 176.538 174.700 0.011 0.000 1.088 43 T CA 1.114 63.218 62.100 0.006 0.000 1.127 43 T CB -0.903 67.969 68.868 0.006 0.000 0.883 43 T HN 0.026 nan 8.240 nan 0.000 0.493 44 A N 1.369 124.194 122.820 0.008 0.000 1.903 44 A HA 0.317 4.637 4.320 0.000 0.000 0.213 44 A C 2.206 179.805 177.584 0.025 0.000 1.185 44 A CA 0.871 52.912 52.037 0.008 0.000 0.628 44 A CB -0.730 18.261 19.000 -0.014 0.000 0.830 44 A HN 0.420 nan 8.150 nan 0.000 0.446 45 L N 0.483 121.714 121.223 0.014 0.000 2.042 45 L HA -0.172 4.168 4.340 0.000 0.000 0.210 45 L C 2.157 179.071 176.870 0.074 0.000 1.076 45 L CA 2.748 57.613 54.840 0.043 0.000 0.749 45 L CB -0.688 41.379 42.059 0.012 0.000 0.893 45 L HN 0.606 nan 8.230 nan 0.000 0.432 46 E N -1.277 118.946 120.200 0.037 0.000 2.051 46 E HA -0.219 4.131 4.350 0.000 0.000 0.192 46 E C 1.880 178.496 176.600 0.027 0.000 0.991 46 E CA 1.861 58.276 56.400 0.024 0.000 0.799 46 E CB -0.104 29.602 29.700 0.009 0.000 0.748 46 E HN 0.601 nan 8.360 nan 0.000 0.449 47 T N 0.215 114.791 114.554 0.036 0.000 2.652 47 T HA -0.233 4.117 4.350 0.000 0.000 0.267 47 T C 1.531 176.260 174.700 0.049 0.000 1.039 47 T CA 1.582 63.701 62.100 0.031 0.000 1.153 47 T CB -0.701 68.188 68.868 0.033 0.000 0.863 47 T HN 0.340 nan 8.240 nan 0.000 0.428 48 Y N 2.391 122.667 120.300 -0.039 0.000 2.114 48 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 48 Y C 2.473 178.350 175.900 -0.039 0.000 1.165 48 Y CA 1.434 59.509 58.100 -0.042 0.000 1.148 48 Y CB -0.191 38.241 38.460 -0.046 0.000 0.972 48 Y HN 0.054 nan 8.280 nan 0.000 0.504 49 R N -1.257 119.184 120.500 -0.098 0.000 2.075 49 R HA -0.069 4.271 4.340 0.000 0.000 0.226 49 R C 2.194 178.408 176.300 -0.144 0.000 1.114 49 R CA 1.571 57.565 56.100 -0.177 0.000 0.972 49 R CB -0.694 29.577 30.300 -0.048 0.000 0.869 49 R HN 0.283 nan 8.270 nan 0.000 0.437 50 T N 1.255 115.760 114.554 -0.081 0.000 2.622 50 T HA -0.119 4.231 4.350 0.000 0.000 0.266 50 T C 2.071 176.720 174.700 -0.085 0.000 1.047 50 T CA 1.495 63.555 62.100 -0.065 0.000 1.159 50 T CB -0.266 68.580 68.868 -0.036 0.000 0.863 50 T HN -0.032 nan 8.240 nan 0.000 0.422 51 V N 1.403 121.262 119.914 -0.091 0.000 2.287 51 V HA -0.151 3.969 4.120 0.000 0.000 0.248 51 V C 2.874 178.887 176.094 -0.135 0.000 1.053 51 V CA 2.065 64.310 62.300 -0.092 0.000 1.027 51 V CB -1.423 30.358 31.823 -0.069 0.000 0.646 51 V HN 0.641 nan 8.190 nan 0.000 0.447 52 G N -0.767 107.895 108.800 -0.231 0.000 2.469 52 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 52 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 52 G C 1.578 176.376 174.900 -0.170 0.000 1.150 52 G CA 0.974 45.914 45.100 -0.266 0.000 0.763 52 G HN 0.481 nan 8.290 nan 0.000 0.561 53 E N 0.668 120.784 120.200 -0.140 0.000 2.058 53 E HA -0.125 4.225 4.350 0.000 0.000 0.194 53 E C 2.639 179.200 176.600 -0.065 0.000 0.997 53 E CA 0.944 57.291 56.400 -0.087 0.000 0.801 53 E CB -0.282 29.377 29.700 -0.069 0.000 0.746 53 E HN 0.533 nan 8.360 nan 0.000 0.450 54 I N 0.926 121.458 120.570 -0.064 0.000 2.202 54 I HA -0.265 3.905 4.170 0.000 0.000 0.242 54 I C 2.467 178.559 176.117 -0.041 0.000 1.091 54 I CA 1.186 62.459 61.300 -0.044 0.000 1.368 54 I CB -0.493 37.484 38.000 -0.039 0.000 1.058 54 I HN 0.124 nan 8.210 nan 0.000 0.410 55 N N 1.545 120.211 118.700 -0.057 0.000 2.104 55 N HA -0.197 4.543 4.740 0.000 0.000 0.190 55 N C 1.775 177.261 175.510 -0.040 0.000 1.024 55 N CA 1.485 54.504 53.050 -0.050 0.000 0.853 55 N CB -0.121 38.323 38.487 -0.071 0.000 1.008 55 N HN 0.161 nan 8.380 nan 0.000 0.424 56 R N -0.390 120.081 120.500 -0.049 0.000 2.339 56 R HA 0.135 4.475 4.340 0.000 0.000 0.199 56 R C 0.985 177.281 176.300 -0.008 0.000 1.018 56 R CA 0.362 56.445 56.100 -0.028 0.000 1.036 56 R CB 0.108 30.387 30.300 -0.035 0.000 0.899 56 R HN 0.217 nan 8.270 nan 0.000 0.473 57 R N 0.515 121.009 120.500 -0.011 0.000 2.508 57 R HA 0.045 4.385 4.340 0.000 0.000 0.300 57 R C 0.070 176.371 176.300 0.003 0.000 0.970 57 R CA -0.229 55.870 56.100 -0.002 0.000 1.102 57 R CB 0.294 30.590 30.300 -0.006 0.000 1.246 57 R HN 0.213 nan 8.270 nan 0.000 0.539 58 N N -0.047 118.655 118.700 0.003 0.000 2.328 58 N HA -0.073 4.667 4.740 0.000 0.000 0.277 58 N C 0.779 176.301 175.510 0.019 0.000 1.286 58 N CA 0.089 53.145 53.050 0.009 0.000 0.949 58 N CB 0.293 38.784 38.487 0.006 0.000 1.136 58 N HN -0.135 nan 8.380 nan 0.000 0.550 59 S N -1.822 113.894 115.700 0.027 0.000 2.603 59 S HA 0.158 4.628 4.470 0.000 0.000 0.220 59 S C 0.636 175.264 174.600 0.047 0.000 0.967 59 S CA -0.396 57.825 58.200 0.035 0.000 0.920 59 S CB -0.793 62.431 63.200 0.040 0.000 0.773 59 S HN 0.432 nan 8.310 nan 0.000 0.529 60 L N 2.364 123.614 121.223 0.044 0.000 2.360 60 L HA 0.442 4.782 4.340 0.000 0.000 0.271 60 L C 1.029 177.930 176.870 0.052 0.000 1.057 60 L CA -0.852 54.022 54.840 0.057 0.000 0.803 60 L CB 1.131 43.214 42.059 0.039 0.000 1.207 60 L HN 0.185 nan 8.230 nan 0.000 0.445 61 T N -1.866 112.726 114.554 0.064 0.000 2.766 61 T HA 0.178 4.528 4.350 0.000 0.000 0.295 61 T C -1.926 172.812 174.700 0.063 0.000 1.024 61 T CA -1.372 60.762 62.100 0.056 0.000 1.018 61 T CB 0.863 69.763 68.868 0.054 0.000 1.002 61 T HN 0.358 nan 8.240 nan 0.000 0.532 62 P HA -0.029 nan 4.420 nan 0.000 0.217 62 P C 1.649 179.021 177.300 0.119 0.000 1.150 62 P CA 1.084 64.249 63.100 0.108 0.000 0.832 62 P CB -0.249 31.522 31.700 0.118 0.000 0.787 63 T N -0.449 114.160 114.554 0.092 0.000 2.737 63 T HA -0.140 4.210 4.350 0.000 0.000 0.265 63 T C 1.646 176.394 174.700 0.079 0.000 1.038 63 T CA 1.328 63.480 62.100 0.087 0.000 1.144 63 T CB -0.691 68.215 68.868 0.064 0.000 0.866 63 T HN 0.284 nan 8.240 nan 0.000 0.434 64 E N 0.746 120.992 120.200 0.076 0.000 2.085 64 E HA -0.132 4.218 4.350 0.000 0.000 0.194 64 E C 2.573 179.195 176.600 0.038 0.000 0.994 64 E CA 0.953 57.393 56.400 0.067 0.000 0.801 64 E CB -0.078 29.674 29.700 0.087 0.000 0.743 64 E HN 0.367 nan 8.360 nan 0.000 0.453 65 R N 0.555 121.078 120.500 0.038 0.000 2.081 65 R HA -0.125 4.215 4.340 0.000 0.000 0.235 65 R C 2.193 178.488 176.300 -0.008 0.000 1.131 65 R CA 1.018 57.123 56.100 0.010 0.000 0.960 65 R CB -0.097 30.208 30.300 0.009 0.000 0.856 65 R HN 0.114 nan 8.270 nan 0.000 0.436 66 E N 0.447 120.671 120.200 0.038 0.000 2.110 66 E HA -0.124 4.226 4.350 0.000 0.000 0.193 66 E C 2.148 178.747 176.600 -0.002 0.000 0.988 66 E CA 0.835 57.258 56.400 0.039 0.000 0.804 66 E CB -0.233 29.561 29.700 0.156 0.000 0.745 66 E HN 0.122 nan 8.360 nan 0.000 0.458 67 V N 0.942 120.868 119.914 0.021 0.000 2.332 67 V HA -0.231 3.889 4.120 0.000 0.000 0.248 67 V C 2.505 178.592 176.094 -0.011 0.000 1.055 67 V CA 1.355 63.665 62.300 0.018 0.000 1.038 67 V CB -0.469 31.378 31.823 0.040 0.000 0.651 67 V HN 0.071 nan 8.190 nan 0.000 0.450 68 V N -0.744 119.154 119.914 -0.026 0.000 2.270 68 V HA -0.238 3.882 4.120 0.000 0.000 0.245 68 V C 2.581 178.616 176.094 -0.099 0.000 1.043 68 V CA 1.738 64.012 62.300 -0.044 0.000 1.014 68 V CB -0.677 31.124 31.823 -0.038 0.000 0.645 68 V HN 0.479 nan 8.190 nan 0.000 0.447 69 Q N -0.184 119.510 119.800 -0.177 0.000 2.030 69 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 69 Q C 2.214 178.021 176.000 -0.321 0.000 0.986 69 Q CA 2.069 57.656 55.803 -0.361 0.000 0.843 69 Q CB -0.608 27.672 28.738 -0.763 0.000 0.904 69 Q HN 0.615 nan 8.270 nan 0.000 0.420 70 I N 0.395 120.827 120.570 -0.230 0.000 2.179 70 I HA -0.278 3.892 4.170 0.000 0.000 0.242 70 I C 2.225 178.314 176.117 -0.046 0.000 1.088 70 I CA 1.477 62.721 61.300 -0.095 0.000 1.357 70 I CB -0.587 37.406 38.000 -0.011 0.000 1.051 70 I HN 0.182 nan 8.210 nan 0.000 0.409 71 T N 0.855 115.386 114.554 -0.038 0.000 2.720 71 T HA -0.201 4.149 4.350 0.000 0.000 0.268 71 T C 2.056 176.746 174.700 -0.017 0.000 1.037 71 T CA 1.568 63.660 62.100 -0.013 0.000 1.144 71 T CB -0.365 68.502 68.868 -0.003 0.000 0.864 71 T HN 0.502 nan 8.240 nan 0.000 0.444 72 A N 1.282 124.079 122.820 -0.039 0.000 1.933 72 A HA 0.168 4.488 4.320 0.000 0.000 0.218 72 A C 2.612 180.197 177.584 0.001 0.000 1.175 72 A CA 1.805 53.826 52.037 -0.026 0.000 0.628 72 A CB -0.987 17.983 19.000 -0.050 0.000 0.814 72 A HN 0.518 nan 8.150 nan 0.000 0.444 73 A N -0.731 122.084 122.820 -0.008 0.000 1.929 73 A HA 0.098 4.418 4.320 0.000 0.000 0.216 73 A C 2.203 179.815 177.584 0.048 0.000 1.176 73 A CA 1.533 53.591 52.037 0.036 0.000 0.628 73 A CB -0.740 18.289 19.000 0.048 0.000 0.816 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 V N -0.120 119.813 119.914 0.032 0.000 2.307 74 V HA -0.212 3.908 4.120 0.000 0.000 0.245 74 V C 2.719 178.833 176.094 0.033 0.000 1.045 74 V CA 2.477 64.798 62.300 0.035 0.000 1.024 74 V CB -1.209 30.631 31.823 0.028 0.000 0.651 74 V HN 0.597 nan 8.190 nan 0.000 0.449 75 T N 0.176 114.746 114.554 0.027 0.000 2.915 75 T HA -0.116 4.234 4.350 0.000 0.000 0.269 75 T C 1.541 176.265 174.700 0.041 0.000 1.071 75 T CA 1.272 63.387 62.100 0.025 0.000 1.132 75 T CB -0.291 68.585 68.868 0.014 0.000 0.878 75 T HN 0.396 nan 8.240 nan 0.000 0.479 76 N N 0.475 119.213 118.700 0.062 0.000 2.336 76 N HA 0.162 4.902 4.740 0.000 0.000 0.189 76 N C 1.224 176.778 175.510 0.073 0.000 1.113 76 N CA 0.443 53.550 53.050 0.095 0.000 0.858 76 N CB 0.213 38.801 38.487 0.168 0.000 0.970 76 N HN 0.500 nan 8.380 nan 0.000 0.471 77 G N 1.325 110.160 108.800 0.058 0.000 2.295 77 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 77 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 77 G C 0.014 174.956 174.900 0.069 0.000 1.055 77 G CA 0.354 45.486 45.100 0.053 0.000 0.922 77 G HN 0.476 nan 8.290 nan 0.000 0.503 78 C N 0.874 120.227 119.300 0.088 0.000 2.225 78 C HA 0.764 5.224 4.460 0.000 0.000 0.323 78 C C 1.867 176.933 174.990 0.127 0.000 1.164 78 C CA 0.274 59.359 59.018 0.112 0.000 1.565 78 C CB -0.180 27.639 27.740 0.131 0.000 2.124 78 C HN 1.172 nan 8.230 nan 0.000 0.461 79 A N 4.330 127.224 122.820 0.124 0.000 1.969 79 A HA -0.042 4.279 4.320 0.000 0.000 0.218 79 A C 1.662 179.332 177.584 0.144 0.000 1.169 79 A CA 1.371 53.478 52.037 0.116 0.000 0.635 79 A CB -0.559 18.500 19.000 0.098 0.000 0.810 79 A HN 0.944 nan 8.150 nan 0.000 0.445 80 F N -0.082 119.904 119.950 0.060 0.000 2.084 80 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 80 F C 2.458 178.309 175.800 0.085 0.000 1.111 80 F CA 1.939 59.978 58.000 0.064 0.000 1.224 80 F CB -0.431 38.592 39.000 0.038 0.000 0.991 80 F HN 0.268 nan 8.300 nan 0.000 0.471 81 C N -0.428 119.074 119.300 0.337 0.000 2.435 81 C HA -0.091 4.369 4.460 0.000 0.000 0.279 81 C C 2.806 177.934 174.990 0.229 0.000 1.321 81 C CA 0.898 60.102 59.018 0.310 0.000 1.752 81 C CB -1.008 26.913 27.740 0.302 0.000 1.959 81 C HN 0.416 nan 8.230 nan 0.000 0.500 82 V N 1.383 121.382 119.914 0.142 0.000 2.255 82 V HA -0.247 3.873 4.120 0.000 0.000 0.247 82 V C 2.716 178.849 176.094 0.066 0.000 1.051 82 V CA 2.347 64.710 62.300 0.104 0.000 1.018 82 V CB -1.309 30.561 31.823 0.078 0.000 0.641 82 V HN 0.593 nan 8.190 nan 0.000 0.445 83 A N 0.490 123.307 122.820 -0.005 0.000 1.865 83 A HA -0.168 4.152 4.320 0.000 0.000 0.217 83 A C 2.453 179.966 177.584 -0.119 0.000 1.191 83 A CA 2.301 54.308 52.037 -0.050 0.000 0.623 83 A CB -1.492 17.421 19.000 -0.144 0.000 0.826 83 A HN 0.547 nan 8.150 nan 0.000 0.444 84 G N -1.460 107.178 108.800 -0.271 0.000 2.476 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 84 G C 1.532 176.337 174.900 -0.157 0.000 1.164 84 G CA 1.170 46.115 45.100 -0.257 0.000 0.768 84 G HN 0.718 nan 8.290 nan 0.000 0.560 85 H N -0.006 119.048 119.070 -0.027 0.000 2.462 85 H HA -0.016 4.540 4.556 0.000 0.000 0.292 85 H C 2.894 178.235 175.328 0.022 0.000 1.049 85 H CA 1.471 57.532 56.048 0.023 0.000 1.334 85 H CB -0.130 29.643 29.762 0.019 0.000 1.404 85 H HN 0.272 nan 8.280 nan 0.000 0.544 86 T N 0.888 115.479 114.554 0.062 0.000 2.708 86 T HA -0.130 4.220 4.350 0.000 0.000 0.266 86 T C 2.348 176.872 174.700 -0.293 0.000 1.037 86 T CA 1.179 63.262 62.100 -0.029 0.000 1.146 86 T CB -0.352 68.540 68.868 0.041 0.000 0.865 86 T HN 0.446 nan 8.240 nan 0.000 0.435 87 A N 1.210 123.688 122.820 -0.569 0.000 1.873 87 A HA -0.142 4.178 4.320 0.000 0.000 0.218 87 A C 2.029 179.385 177.584 -0.378 0.000 1.193 87 A CA 1.926 53.393 52.037 -0.950 0.000 0.629 87 A CB -1.215 17.397 19.000 -0.647 0.000 0.826 87 A HN 0.512 nan 8.150 nan 0.000 0.447 88 F N 1.093 120.881 119.950 -0.270 0.000 2.091 88 F HA -0.211 4.316 4.527 0.000 0.000 0.299 88 F C 2.678 178.418 175.800 -0.100 0.000 1.103 88 F CA 2.108 60.019 58.000 -0.148 0.000 1.228 88 F CB -0.365 38.565 39.000 -0.116 0.000 0.984 88 F HN 0.209 nan 8.300 nan 0.000 0.477 89 S N 0.860 116.601 115.700 0.068 0.000 2.353 89 S HA -0.195 4.275 4.470 0.000 0.000 0.222 89 S C 2.088 176.626 174.600 -0.104 0.000 1.035 89 S CA 1.721 59.931 58.200 0.017 0.000 1.025 89 S CB -0.534 62.720 63.200 0.090 0.000 0.902 89 S HN 0.392 nan 8.310 nan 0.000 0.440 90 I N 1.948 122.450 120.570 -0.113 0.000 2.142 90 I HA -0.255 3.915 4.170 0.000 0.000 0.240 90 I C 2.519 178.568 176.117 -0.113 0.000 1.078 90 I CA 1.554 62.805 61.300 -0.081 0.000 1.343 90 I CB -0.351 37.630 38.000 -0.032 0.000 1.046 90 I HN 0.386 nan 8.210 nan 0.000 0.405 91 K N 0.418 120.714 120.400 -0.173 0.000 2.262 91 K HA -0.042 4.278 4.320 0.000 0.000 0.200 91 K C 1.584 178.050 176.600 -0.224 0.000 1.049 91 K CA 0.837 57.034 56.287 -0.150 0.000 0.979 91 K CB 0.001 32.437 32.500 -0.106 0.000 0.773 91 K HN 0.365 nan 8.250 nan 0.000 0.474 92 Q N -0.019 119.537 119.800 -0.407 0.000 2.214 92 Q HA 0.332 4.672 4.340 0.000 0.000 0.229 92 Q C 1.335 177.039 176.000 -0.493 0.000 0.835 92 Q CA -0.087 55.394 55.803 -0.537 0.000 0.953 92 Q CB 0.925 29.120 28.738 -0.905 0.000 1.131 92 Q HN 0.281 nan 8.270 nan 0.000 0.501 93 I N -0.374 119.974 120.570 -0.371 0.000 4.323 93 I HA 0.077 4.247 4.170 0.000 0.000 0.328 93 I C -0.246 175.814 176.117 -0.095 0.000 1.310 93 I CA 0.022 61.215 61.300 -0.178 0.000 1.186 93 I CB 0.632 38.582 38.000 -0.083 0.000 1.130 93 I HN 0.051 nan 8.210 nan 0.000 0.411 97 P HA -0.144 nan 4.420 nan 0.000 0.218 97 P C 0.922 178.238 177.300 0.027 0.000 1.148 97 P CA 1.807 64.923 63.100 0.027 0.000 0.822 97 P CB 0.095 31.809 31.700 0.023 0.000 0.784 98 D N -0.267 120.147 120.400 0.023 0.000 2.097 98 D HA -0.151 4.489 4.640 0.000 0.000 0.197 98 D C 1.962 178.278 176.300 0.027 0.000 0.984 98 D CA 0.901 54.914 54.000 0.023 0.000 0.826 98 D CB -1.116 39.696 40.800 0.019 0.000 0.973 98 D HN 0.084 nan 8.370 nan 0.000 0.460 99 L N 0.628 121.867 121.223 0.028 0.000 1.994 99 L HA -0.096 4.244 4.340 0.000 0.000 0.208 99 L C 2.420 179.312 176.870 0.037 0.000 1.071 99 L CA 1.321 56.181 54.840 0.032 0.000 0.745 99 L CB -0.887 41.192 42.059 0.033 0.000 0.892 99 L HN 0.037 nan 8.230 nan 0.000 0.431 100 L N -0.240 121.007 121.223 0.039 0.000 2.013 100 L HA -0.297 4.043 4.340 0.000 0.000 0.212 100 L C 2.598 179.494 176.870 0.044 0.000 1.073 100 L CA 2.421 57.288 54.840 0.045 0.000 0.753 100 L CB -0.587 41.500 42.059 0.047 0.000 0.890 100 L HN 0.581 nan 8.230 nan 0.000 0.432 101 E N -0.594 119.630 120.200 0.039 0.000 2.077 101 E HA -0.227 4.123 4.350 0.000 0.000 0.193 101 E C 2.094 178.715 176.600 0.034 0.000 0.989 101 E CA 1.277 57.699 56.400 0.036 0.000 0.800 101 E CB 0.037 29.756 29.700 0.031 0.000 0.746 101 E HN 0.541 nan 8.360 nan 0.000 0.452 102 A N 0.806 123.646 122.820 0.033 0.000 1.933 102 A HA -0.131 4.189 4.320 0.000 0.000 0.218 102 A C 2.168 179.773 177.584 0.034 0.000 1.175 102 A CA 0.980 53.036 52.037 0.032 0.000 0.628 102 A CB -0.534 18.485 19.000 0.032 0.000 0.814 102 A HN 0.285 nan 8.150 nan 0.000 0.444 103 L N -1.270 119.975 121.223 0.037 0.000 2.027 103 L HA -0.145 4.195 4.340 0.000 0.000 0.206 103 L C 2.778 179.669 176.870 0.035 0.000 1.074 103 L CA 1.386 56.248 54.840 0.036 0.000 0.745 103 L CB -0.417 41.665 42.059 0.038 0.000 0.898 103 L HN 0.306 nan 8.230 nan 0.000 0.433 104 R N 0.066 120.589 120.500 0.039 0.000 2.193 104 R HA -0.129 4.211 4.340 0.000 0.000 0.229 104 R C 0.999 177.321 176.300 0.036 0.000 1.110 104 R CA 1.381 57.506 56.100 0.042 0.000 0.988 104 R CB -0.229 30.100 30.300 0.048 0.000 0.871 104 R HN 0.464 nan 8.270 nan 0.000 0.458 105 N N -0.927 117.793 118.700 0.032 0.000 2.177 105 N HA 0.203 4.943 4.740 0.000 0.000 0.218 105 N C -0.301 175.225 175.510 0.026 0.000 1.182 105 N CA 0.472 53.539 53.050 0.028 0.000 0.882 105 N CB 1.466 39.969 38.487 0.027 0.000 1.052 105 N HN 0.076 nan 8.380 nan 0.000 0.519 106 A N 0.419 123.256 122.820 0.027 0.000 2.771 106 A HA -0.229 4.091 4.320 0.000 0.000 0.294 106 A C 0.783 178.383 177.584 0.027 0.000 1.500 106 A CA 1.426 53.479 52.037 0.026 0.000 0.829 106 A CB -2.661 16.352 19.000 0.023 0.000 0.998 106 A HN 0.430 nan 8.150 nan 0.000 0.526 107 T N -2.742 111.829 114.554 0.028 0.000 2.912 107 T HA 0.666 5.016 4.350 0.000 0.000 0.280 107 T C -2.372 172.346 174.700 0.030 0.000 0.989 107 T CA -1.786 60.330 62.100 0.027 0.000 0.995 107 T CB 1.149 70.032 68.868 0.024 0.000 1.077 107 T HN 0.178 nan 8.240 nan 0.000 0.531 108 P HA 0.299 nan 4.420 nan 0.000 0.269 108 P C -0.637 176.682 177.300 0.032 0.000 1.209 108 P CA -0.345 62.775 63.100 0.033 0.000 0.776 108 P CB 0.197 31.914 31.700 0.030 0.000 0.876 109 I N 2.682 123.274 120.570 0.037 0.000 2.281 109 I HA 0.082 4.252 4.170 0.000 0.000 0.293 109 I C 1.164 177.298 176.117 0.029 0.000 1.085 109 I CA 0.117 61.437 61.300 0.034 0.000 1.257 109 I CB 0.371 38.396 38.000 0.041 0.000 1.430 109 I HN 0.324 nan 8.210 nan 0.000 0.489 110 D N 3.636 124.050 120.400 0.023 0.000 2.149 110 D HA -0.141 4.499 4.640 0.000 0.000 0.201 110 D C 1.109 177.418 176.300 0.015 0.000 0.972 110 D CA 1.471 55.482 54.000 0.019 0.000 0.835 110 D CB 0.354 41.164 40.800 0.016 0.000 0.966 110 D HN 0.578 nan 8.370 nan 0.000 0.476 111 D N 0.223 120.632 120.400 0.015 0.000 2.224 111 D HA -0.061 4.579 4.640 0.000 0.000 0.205 111 D C 0.261 176.566 176.300 0.008 0.000 0.965 111 D CA 0.937 54.943 54.000 0.010 0.000 0.852 111 D CB 0.268 41.073 40.800 0.010 0.000 0.947 111 D HN 0.001 nan 8.370 nan 0.000 0.494 112 D N -1.633 118.775 120.400 0.013 0.000 2.421 112 D HA 0.142 4.782 4.640 0.000 0.000 0.254 112 D C -2.109 174.202 176.300 0.018 0.000 1.238 112 D CA -1.921 52.085 54.000 0.011 0.000 0.919 112 D CB 1.973 42.784 40.800 0.017 0.000 1.152 112 D HN -0.136 nan 8.370 nan 0.000 0.552 113 P HA -0.010 nan 4.420 nan 0.000 0.222 113 P C 1.327 178.642 177.300 0.024 0.000 1.153 113 P CA 0.612 63.721 63.100 0.015 0.000 0.798 113 P CB 0.760 32.459 31.700 -0.001 0.000 0.796 114 K N 0.290 120.688 120.400 -0.003 0.000 1.985 114 K HA -0.075 4.245 4.320 0.000 0.000 0.210 114 K C 1.981 178.668 176.600 0.144 0.000 1.047 114 K CA 1.285 57.574 56.287 0.003 0.000 0.932 114 K CB -0.678 31.746 32.500 -0.127 0.000 0.716 114 K HN 0.039 nan 8.250 nan 0.000 0.439 115 L N 0.643 121.933 121.223 0.111 0.000 2.191 115 L HA -0.190 4.150 4.340 0.000 0.000 0.212 115 L C 2.122 179.059 176.870 0.111 0.000 1.103 115 L CA 1.247 56.163 54.840 0.127 0.000 0.769 115 L CB -0.539 41.571 42.059 0.086 0.000 0.908 115 L HN 0.327 nan 8.230 nan 0.000 0.438 116 D N -0.036 120.419 120.400 0.091 0.000 2.097 116 D HA -0.167 4.473 4.640 0.000 0.000 0.195 116 D C 2.048 178.418 176.300 0.117 0.000 0.989 116 D CA 1.715 55.767 54.000 0.085 0.000 0.827 116 D CB 0.155 40.993 40.800 0.064 0.000 0.966 116 D HN 0.101 nan 8.370 nan 0.000 0.456 117 T N 0.356 114.995 114.554 0.141 0.000 2.788 117 T HA -0.134 4.216 4.350 0.000 0.000 0.268 117 T C 1.755 176.615 174.700 0.266 0.000 1.044 117 T CA 0.919 63.136 62.100 0.195 0.000 1.139 117 T CB -0.343 68.640 68.868 0.192 0.000 0.867 117 T HN 0.100 nan 8.240 nan 0.000 0.454 118 L N 1.679 123.045 121.223 0.239 0.000 2.017 118 L HA 0.072 4.412 4.340 0.000 0.000 0.208 118 L C 2.614 179.587 176.870 0.172 0.000 1.073 118 L CA 1.962 56.913 54.840 0.185 0.000 0.745 118 L CB -1.196 40.896 42.059 0.055 0.000 0.894 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 A N -0.608 122.288 122.820 0.127 0.000 1.902 119 A HA -0.243 4.077 4.320 0.000 0.000 0.217 119 A C 2.347 179.987 177.584 0.093 0.000 1.181 119 A CA 2.063 54.154 52.037 0.090 0.000 0.623 119 A CB -0.539 18.502 19.000 0.068 0.000 0.818 119 A HN 0.525 nan 8.150 nan 0.000 0.443 120 K N -1.727 118.744 120.400 0.118 0.000 2.097 120 K HA -0.078 4.242 4.320 0.000 0.000 0.205 120 K C 1.738 178.397 176.600 0.099 0.000 1.050 120 K CA 1.391 57.737 56.287 0.098 0.000 0.938 120 K CB -0.313 32.251 32.500 0.106 0.000 0.718 120 K HN 0.470 nan 8.250 nan 0.000 0.442 121 F N 2.005 121.957 119.950 0.003 0.000 2.126 121 F HA -0.250 4.277 4.527 0.000 0.000 0.299 121 F C 2.142 177.872 175.800 -0.117 0.000 1.096 121 F CA 1.613 59.561 58.000 -0.087 0.000 1.255 121 F CB -0.351 38.535 39.000 -0.189 0.000 0.997 121 F HN -0.055 nan 8.300 nan 0.000 0.479 122 T N 1.001 115.577 114.554 0.037 0.000 2.777 122 T HA -0.153 4.197 4.350 0.000 0.000 0.266 122 T C 2.140 176.780 174.700 -0.101 0.000 1.040 122 T CA 1.763 63.836 62.100 -0.045 0.000 1.141 122 T CB -0.420 68.454 68.868 0.010 0.000 0.868 122 T HN 0.239 nan 8.240 nan 0.000 0.444 123 I N 1.374 121.908 120.570 -0.060 0.000 2.179 123 I HA -0.195 3.975 4.170 0.000 0.000 0.242 123 I C 2.913 178.970 176.117 -0.100 0.000 1.088 123 I CA 1.146 62.413 61.300 -0.056 0.000 1.357 123 I CB -0.469 37.519 38.000 -0.020 0.000 1.051 123 I HN 0.192 nan 8.210 nan 0.000 0.409 124 A N 0.385 123.114 122.820 -0.152 0.000 1.908 124 A HA -0.166 4.154 4.320 0.000 0.000 0.218 124 A C 2.445 179.878 177.584 -0.252 0.000 1.181 124 A CA 1.833 53.752 52.037 -0.196 0.000 0.627 124 A CB -1.022 17.835 19.000 -0.238 0.000 0.818 124 A HN 0.238 nan 8.150 nan 0.000 0.445 125 V N 0.267 119.958 119.914 -0.371 0.000 2.287 125 V HA -0.311 3.809 4.120 0.000 0.000 0.248 125 V C 2.445 178.442 176.094 -0.162 0.000 1.053 125 V CA 2.217 64.327 62.300 -0.316 0.000 1.027 125 V CB -0.678 30.943 31.823 -0.336 0.000 0.646 125 V HN 0.582 nan 8.190 nan 0.000 0.447 126 I N 0.422 120.921 120.570 -0.119 0.000 2.142 126 I HA -0.224 3.946 4.170 0.000 0.000 0.240 126 I C 2.183 178.277 176.117 -0.039 0.000 1.078 126 I CA 1.629 62.897 61.300 -0.053 0.000 1.343 126 I CB -0.519 37.465 38.000 -0.028 0.000 1.046 126 I HN 0.360 nan 8.210 nan 0.000 0.405 127 N N 0.224 118.894 118.700 -0.051 0.000 2.520 127 N HA -0.095 4.645 4.740 0.000 0.000 0.185 127 N C 1.352 176.835 175.510 -0.044 0.000 1.068 127 N CA 1.536 54.563 53.050 -0.038 0.000 0.911 127 N CB -0.263 38.202 38.487 -0.036 0.000 0.961 127 N HN 0.483 nan 8.380 nan 0.000 0.446 128 T N -3.237 111.278 114.554 -0.066 0.000 3.200 128 T HA 0.258 4.608 4.350 0.000 0.000 0.284 128 T C 0.242 174.907 174.700 -0.057 0.000 1.009 128 T CA -0.488 61.575 62.100 -0.061 0.000 0.907 128 T CB 0.036 68.858 68.868 -0.076 0.000 1.120 128 T HN -0.029 nan 8.240 nan 0.000 0.534 129 K N 0.977 121.347 120.400 -0.050 0.000 2.975 129 K HA -0.229 4.091 4.320 0.000 0.000 0.257 129 K C 1.188 177.756 176.600 -0.055 0.000 1.005 129 K CA 0.635 56.899 56.287 -0.039 0.000 0.738 129 K CB -1.901 30.587 32.500 -0.020 0.000 1.236 129 K HN 0.975 nan 8.250 nan 0.000 0.483 130 G N -0.039 108.708 108.800 -0.089 0.000 2.213 130 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 130 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 130 G C 0.101 174.943 174.900 -0.096 0.000 0.992 130 G CA 0.155 45.195 45.100 -0.099 0.000 0.632 130 G HN 0.339 nan 8.290 nan 0.000 0.511 131 R N 1.517 121.968 120.500 -0.082 0.000 4.164 131 R HA 0.364 4.704 4.340 0.000 0.000 0.195 131 R C 2.073 178.329 176.300 -0.074 0.000 1.712 131 R CA 0.305 56.365 56.100 -0.067 0.000 1.457 131 R CB 0.195 30.466 30.300 -0.048 0.000 1.387 131 R HN 0.571 nan 8.270 nan 0.000 0.785 132 V N -1.091 118.765 119.914 -0.096 0.000 2.759 132 V HA 0.096 4.216 4.120 0.000 0.000 0.256 132 V C 1.017 177.106 176.094 -0.008 0.000 1.080 132 V CA 0.821 63.054 62.300 -0.111 0.000 1.101 132 V CB -1.073 30.618 31.823 -0.221 0.000 0.698 132 V HN 0.694 nan 8.190 nan 0.000 0.477 133 G N 0.347 109.156 108.800 0.015 0.000 2.758 133 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 133 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 133 G C -0.248 174.714 174.900 0.103 0.000 1.389 133 G CA 0.012 45.135 45.100 0.039 0.000 0.845 133 G HN 0.319 nan 8.290 nan 0.000 0.572 134 D N -0.073 120.376 120.400 0.081 0.000 2.144 134 D HA -0.069 4.571 4.640 0.000 0.000 0.199 134 D C 1.995 178.401 176.300 0.178 0.000 0.984 134 D CA 1.599 55.670 54.000 0.119 0.000 0.834 134 D CB 0.002 40.845 40.800 0.072 0.000 0.955 134 D HN 0.687 nan 8.370 nan 0.000 0.465 135 E N 0.273 120.555 120.200 0.137 0.000 2.072 135 E HA -0.072 4.278 4.350 0.000 0.000 0.190 135 E C 2.024 178.729 176.600 0.176 0.000 0.982 135 E CA 0.732 57.212 56.400 0.133 0.000 0.803 135 E CB 0.072 29.827 29.700 0.091 0.000 0.755 135 E HN 0.148 nan 8.360 nan 0.000 0.453 136 A N 0.659 123.595 122.820 0.194 0.000 1.902 136 A HA -0.187 4.133 4.320 0.000 0.000 0.217 136 A C 1.975 179.788 177.584 0.382 0.000 1.181 136 A CA 1.205 53.393 52.037 0.252 0.000 0.623 136 A CB -0.871 18.243 19.000 0.190 0.000 0.818 136 A HN 0.454 nan 8.150 nan 0.000 0.443 137 F N 0.747 120.856 119.950 0.265 0.000 2.102 137 F HA -0.076 4.451 4.527 0.000 0.000 0.298 137 F C 2.595 178.531 175.800 0.226 0.000 1.105 137 F CA 1.348 59.526 58.000 0.296 0.000 1.239 137 F CB -0.351 38.773 39.000 0.207 0.000 0.991 137 F HN 0.246 nan 8.300 nan 0.000 0.474 138 A N -0.346 122.665 122.820 0.318 0.000 1.933 138 A HA -0.187 4.133 4.320 0.000 0.000 0.218 138 A C 1.941 179.588 177.584 0.105 0.000 1.175 138 A CA 1.924 54.075 52.037 0.191 0.000 0.628 138 A CB -0.911 18.192 19.000 0.172 0.000 0.814 138 A HN 0.411 nan 8.150 nan 0.000 0.444 139 D N -1.152 119.329 120.400 0.134 0.000 2.144 139 D HA -0.121 4.519 4.640 0.000 0.000 0.199 139 D C 1.538 177.895 176.300 0.094 0.000 0.984 139 D CA 0.964 55.030 54.000 0.110 0.000 0.834 139 D CB -0.381 40.504 40.800 0.141 0.000 0.955 139 D HN 0.438 nan 8.370 nan 0.000 0.465 140 F N 1.321 121.201 119.950 -0.117 0.000 2.102 140 F HA -0.125 4.402 4.527 0.000 0.000 0.298 140 F C 2.143 177.824 175.800 -0.198 0.000 1.105 140 F CA 1.168 59.007 58.000 -0.268 0.000 1.239 140 F CB -0.285 38.244 39.000 -0.786 0.000 0.991 140 F HN -0.100 nan 8.300 nan 0.000 0.474 141 L N -0.385 120.730 121.223 -0.179 0.000 2.072 141 L HA -0.163 4.177 4.340 0.000 0.000 0.205 141 L C 2.397 179.172 176.870 -0.159 0.000 1.079 141 L CA 1.676 56.397 54.840 -0.199 0.000 0.752 141 L CB -0.975 41.022 42.059 -0.103 0.000 0.906 141 L HN 0.180 nan 8.230 nan 0.000 0.436 142 E N 0.275 120.421 120.200 -0.090 0.000 2.204 142 E HA -0.199 4.151 4.350 0.000 0.000 0.195 142 E C 2.126 178.656 176.600 -0.117 0.000 0.990 142 E CA 0.858 57.214 56.400 -0.073 0.000 0.821 142 E CB 0.208 29.893 29.700 -0.025 0.000 0.750 142 E HN 0.228 nan 8.360 nan 0.000 0.477 143 V N -0.731 119.087 119.914 -0.161 0.000 3.306 143 V HA 0.069 4.189 4.120 0.000 0.000 0.264 143 V C 1.326 177.194 176.094 -0.377 0.000 1.149 143 V CA 1.308 63.479 62.300 -0.215 0.000 1.143 143 V CB 0.636 32.363 31.823 -0.161 0.000 0.767 143 V HN 0.610 nan 8.190 nan 0.000 0.476 144 G N -2.140 106.414 108.800 -0.410 0.000 2.227 144 G HA2 -0.188 3.772 3.960 0.000 0.000 0.168 144 G HA3 -0.188 3.772 3.960 0.000 0.000 0.168 144 G C -0.079 174.498 174.900 -0.539 0.000 1.006 144 G CA -0.239 44.601 45.100 -0.433 0.000 0.684 144 G HN 0.364 nan 8.290 nan 0.000 0.489 145 Y N 1.872 121.853 120.300 -0.532 0.000 2.295 145 Y HA 0.579 5.129 4.550 0.000 0.000 0.331 145 Y C 1.383 177.013 175.900 -0.450 0.000 1.311 145 Y CA 0.584 58.279 58.100 -0.675 0.000 1.430 145 Y CB 0.902 38.414 38.460 -1.579 0.000 1.339 145 Y HN 0.268 nan 8.280 nan 0.000 0.552 146 T N -2.695 111.809 114.554 -0.083 0.000 2.926 146 T HA 0.367 4.717 4.350 0.000 0.000 0.289 146 T C -2.331 172.420 174.700 0.084 0.000 1.054 146 T CA -2.332 59.762 62.100 -0.010 0.000 1.015 146 T CB 1.865 70.743 68.868 0.017 0.000 1.167 146 T HN 0.184 nan 8.240 nan 0.000 0.526 147 P HA -0.131 nan 4.420 nan 0.000 0.216 147 P C 1.437 178.849 177.300 0.187 0.000 1.150 147 P CA 1.250 64.497 63.100 0.244 0.000 0.843 147 P CB 0.120 31.967 31.700 0.244 0.000 0.787 148 E N -0.365 119.910 120.200 0.125 0.000 2.058 148 E HA -0.245 4.105 4.350 0.000 0.000 0.194 148 E C 1.669 178.334 176.600 0.110 0.000 0.997 148 E CA 1.409 57.868 56.400 0.099 0.000 0.801 148 E CB -0.426 29.314 29.700 0.068 0.000 0.746 148 E HN 0.152 nan 8.360 nan 0.000 0.450 149 N N 0.478 119.255 118.700 0.129 0.000 2.244 149 N HA -0.130 4.610 4.740 0.000 0.000 0.183 149 N C 1.682 177.304 175.510 0.186 0.000 1.016 149 N CA 1.140 54.276 53.050 0.142 0.000 0.866 149 N CB -0.343 38.224 38.487 0.134 0.000 0.980 149 N HN 0.286 nan 8.380 nan 0.000 0.430 150 A N 1.402 124.362 122.820 0.233 0.000 1.902 150 A HA -0.042 4.278 4.320 0.000 0.000 0.217 150 A C 2.347 179.997 177.584 0.110 0.000 1.181 150 A CA 0.899 52.952 52.037 0.027 0.000 0.623 150 A CB -0.652 18.379 19.000 0.051 0.000 0.818 150 A HN 0.191 nan 8.150 nan 0.000 0.443 151 L N -0.699 120.598 121.223 0.123 0.000 2.156 151 L HA -0.114 4.226 4.340 0.000 0.000 0.208 151 L C 1.726 178.631 176.870 0.058 0.000 1.095 151 L CA 0.965 55.859 54.840 0.090 0.000 0.770 151 L CB -0.462 41.647 42.059 0.082 0.000 0.914 151 L HN 0.281 nan 8.230 nan 0.000 0.439 152 D N -0.384 120.050 120.400 0.057 0.000 2.219 152 D HA -0.112 4.528 4.640 0.000 0.000 0.205 152 D C 2.304 178.619 176.300 0.025 0.000 0.970 152 D CA 0.870 54.891 54.000 0.035 0.000 0.851 152 D CB 0.177 40.998 40.800 0.034 0.000 0.943 152 D HN 0.104 nan 8.370 nan 0.000 0.488 153 V N 0.572 120.509 119.914 0.038 0.000 2.358 153 V HA -0.186 3.934 4.120 0.000 0.000 0.246 153 V C 2.628 178.733 176.094 0.018 0.000 1.047 153 V CA 0.904 63.223 62.300 0.032 0.000 1.035 153 V CB -0.270 31.593 31.823 0.067 0.000 0.658 153 V HN 0.058 nan 8.190 nan 0.000 0.452 154 V N -0.209 119.722 119.914 0.028 0.000 2.407 154 V HA -0.229 3.891 4.120 0.000 0.000 0.248 154 V C 2.376 178.462 176.094 -0.013 0.000 1.055 154 V CA 1.870 64.171 62.300 0.001 0.000 1.049 154 V CB -0.552 31.280 31.823 0.014 0.000 0.662 154 V HN 0.510 nan 8.190 nan 0.000 0.455 155 L N 1.581 122.801 121.223 -0.004 0.000 1.989 155 L HA -0.090 4.250 4.340 0.000 0.000 0.211 155 L C 2.402 179.254 176.870 -0.030 0.000 1.071 155 L CA 2.610 57.441 54.840 -0.016 0.000 0.749 155 L CB -1.563 40.491 42.059 -0.009 0.000 0.890 155 L HN 0.276 nan 8.230 nan 0.000 0.431 156 G N -1.044 107.738 108.800 -0.029 0.000 2.476 156 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 156 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 156 G C 1.584 176.451 174.900 -0.055 0.000 1.164 156 G CA 1.293 46.367 45.100 -0.044 0.000 0.768 156 G HN 0.371 nan 8.290 nan 0.000 0.560 157 V N 0.895 120.777 119.914 -0.052 0.000 2.343 157 V HA -0.188 3.932 4.120 0.000 0.000 0.247 157 V C 3.094 179.134 176.094 -0.090 0.000 1.051 157 V CA 2.311 64.570 62.300 -0.067 0.000 1.036 157 V CB -0.392 31.394 31.823 -0.061 0.000 0.654 157 V HN 0.549 nan 8.190 nan 0.000 0.451 158 S N -0.171 115.484 115.700 -0.076 0.000 2.382 158 S HA -0.192 4.278 4.470 0.000 0.000 0.228 158 S C 1.963 176.507 174.600 -0.093 0.000 1.027 158 S CA 1.887 60.033 58.200 -0.090 0.000 0.991 158 S CB -0.326 62.840 63.200 -0.057 0.000 0.823 158 S HN 0.415 nan 8.310 nan 0.000 0.469 159 L N 2.021 123.208 121.223 -0.060 0.000 2.027 159 L HA 0.244 4.584 4.340 0.000 0.000 0.206 159 L C 2.593 179.457 176.870 -0.010 0.000 1.074 159 L CA 2.118 56.944 54.840 -0.022 0.000 0.745 159 L CB -1.491 40.554 42.059 -0.024 0.000 0.898 159 L HN 0.328 nan 8.230 nan 0.000 0.433 160 A N -0.756 122.037 122.820 -0.046 0.000 1.972 160 A HA -0.208 4.112 4.320 0.000 0.000 0.219 160 A C 2.454 179.950 177.584 -0.147 0.000 1.169 160 A CA 1.965 53.973 52.037 -0.048 0.000 0.635 160 A CB -1.092 17.869 19.000 -0.066 0.000 0.810 160 A HN 0.697 nan 8.150 nan 0.000 0.446 161 S N -0.552 114.970 115.700 -0.297 0.000 2.423 161 S HA -0.095 4.375 4.470 0.000 0.000 0.231 161 S C 1.797 176.025 174.600 -0.621 0.000 1.014 161 S CA 1.228 58.974 58.200 -0.757 0.000 0.965 161 S CB -0.502 62.132 63.200 -0.944 0.000 0.785 161 S HN 0.437 nan 8.310 nan 0.000 0.495 162 L N 2.437 123.499 121.223 -0.269 0.000 1.988 162 L HA -0.031 4.309 4.340 0.000 0.000 0.207 162 L C 2.800 179.602 176.870 -0.113 0.000 1.071 162 L CA 2.089 56.848 54.840 -0.135 0.000 0.744 162 L CB -1.160 40.885 42.059 -0.022 0.000 0.893 162 L HN 0.669 nan 8.230 nan 0.000 0.433 163 C N -1.222 118.031 119.300 -0.078 0.000 2.457 163 C HA -0.009 4.451 4.460 0.000 0.000 0.278 163 C C 2.318 177.277 174.990 -0.052 0.000 1.309 163 C CA 0.713 59.645 59.018 -0.143 0.000 1.735 163 C CB -1.962 25.697 27.740 -0.135 0.000 1.992 163 C HN 0.641 nan 8.230 nan 0.000 0.493 164 N N 0.313 119.017 118.700 0.006 0.000 2.084 164 N HA -0.127 4.613 4.740 0.000 0.000 0.190 164 N C 1.682 177.314 175.510 0.203 0.000 1.030 164 N CA 1.652 54.763 53.050 0.102 0.000 0.849 164 N CB -0.320 38.247 38.487 0.132 0.000 1.012 164 N HN 0.500 nan 8.380 nan 0.000 0.423 165 Y N 1.110 121.393 120.300 -0.028 0.000 2.263 165 Y HA 0.101 4.651 4.550 0.000 0.000 0.292 165 Y C 2.471 178.335 175.900 -0.060 0.000 1.130 165 Y CA 0.113 58.195 58.100 -0.029 0.000 1.179 165 Y CB -1.066 37.383 38.460 -0.018 0.000 0.998 165 Y HN 0.045 nan 8.280 nan 0.000 0.532 166 A N 0.693 123.539 122.820 0.043 0.000 1.858 166 A HA -0.190 4.130 4.320 0.000 0.000 0.216 166 A C 2.213 179.704 177.584 -0.155 0.000 1.190 166 A CA 1.733 53.703 52.037 -0.110 0.000 0.617 166 A CB -0.738 18.136 19.000 -0.210 0.000 0.827 166 A HN 0.373 nan 8.150 nan 0.000 0.443 167 N N 0.856 119.478 118.700 -0.130 0.000 2.104 167 N HA -0.099 4.641 4.740 0.000 0.000 0.190 167 N C 0.504 175.994 175.510 -0.033 0.000 1.024 167 N CA 0.803 53.778 53.050 -0.124 0.000 0.853 167 N CB -0.649 37.787 38.487 -0.085 0.000 1.008 167 N HN 0.455 nan 8.380 nan 0.000 0.424 171 D N 1.629 122.054 120.400 0.043 0.000 2.740 171 D HA -0.129 4.511 4.640 0.000 0.000 0.231 171 D C 0.155 176.466 176.300 0.019 0.000 1.194 171 D CA 1.409 55.431 54.000 0.036 0.000 0.673 171 D CB -1.445 39.383 40.800 0.046 0.000 0.995 171 D HN 0.517 nan 8.370 nan 0.000 0.411 172 T N 2.151 116.682 114.554 -0.038 0.000 2.866 172 T HA 0.232 4.582 4.350 0.000 0.000 0.293 172 T C -1.904 172.799 174.700 0.004 0.000 1.005 172 T CA -0.684 61.354 62.100 -0.103 0.000 1.162 172 T CB 0.770 69.434 68.868 -0.341 0.000 0.968 172 T HN 0.210 nan 8.240 nan 0.000 0.530 173 P HA 0.259 nan 4.420 nan 0.000 0.272 173 P C -0.253 177.181 177.300 0.223 0.000 1.223 173 P CA -0.411 62.750 63.100 0.101 0.000 0.784 173 P CB 0.419 32.160 31.700 0.069 0.000 0.923 174 I N 2.131 122.853 120.570 0.254 0.000 2.342 174 I HA 0.158 4.328 4.170 0.000 0.000 0.291 174 I C 0.417 176.669 176.117 0.225 0.000 1.010 174 I CA -0.650 60.850 61.300 0.333 0.000 1.308 174 I CB 0.485 38.594 38.000 0.183 0.000 1.400 174 I HN 0.269 nan 8.210 nan 0.000 0.488 175 N N 8.363 127.238 118.700 0.291 0.000 2.458 175 N HA 0.042 4.782 4.740 0.000 0.000 0.258 175 N C -1.852 173.678 175.510 0.034 0.000 1.219 175 N CA -0.783 52.375 53.050 0.179 0.000 0.902 175 N CB 0.126 38.794 38.487 0.301 0.000 1.076 175 N HN 0.354 nan 8.380 nan 0.000 0.455 176 P HA -0.156 nan 4.420 nan 0.000 0.220 176 P C 0.449 177.678 177.300 -0.119 0.000 1.144 176 P CA 1.160 64.226 63.100 -0.056 0.000 0.800 176 P CB 0.285 31.953 31.700 -0.052 0.000 0.772 177 E N -0.970 119.098 120.200 -0.220 0.000 2.150 177 E HA -0.055 4.295 4.350 0.000 0.000 0.193 177 E C 1.626 178.164 176.600 -0.103 0.000 0.985 177 E CA 0.856 57.084 56.400 -0.287 0.000 0.814 177 E CB -0.609 28.631 29.700 -0.767 0.000 0.752 177 E HN 0.270 nan 8.360 nan 0.000 0.466 178 L N 0.009 121.208 121.223 -0.039 0.000 2.640 178 L HA 0.094 4.434 4.340 0.000 0.000 0.230 178 L C 1.826 178.706 176.870 0.016 0.000 1.123 178 L CA -0.051 54.847 54.840 0.098 0.000 0.900 178 L CB 0.154 42.219 42.059 0.009 0.000 1.146 178 L HN 0.066 nan 8.230 nan 0.000 0.484 179 Q N 1.221 120.989 119.800 -0.054 0.000 2.173 179 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 179 Q C 2.244 178.173 176.000 -0.118 0.000 0.989 179 Q CA 2.239 58.003 55.803 -0.064 0.000 0.872 179 Q CB -0.053 28.646 28.738 -0.065 0.000 0.909 179 Q HN 0.658 nan 8.270 nan 0.000 0.420 180 Q N -1.777 117.868 119.800 -0.259 0.000 2.167 180 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 180 Q C 0.474 176.259 176.000 -0.357 0.000 0.970 180 Q CA 1.346 56.918 55.803 -0.385 0.000 0.855 180 Q CB -0.301 28.076 28.738 -0.602 0.000 0.911 180 Q HN 0.500 nan 8.270 nan 0.000 0.438 181 Y N 1.059 121.336 120.300 -0.037 0.000 2.596 181 Y HA 0.307 4.857 4.550 0.000 0.000 0.316 181 Y C 0.436 176.320 175.900 -0.027 0.000 1.156 181 Y CA -0.651 57.432 58.100 -0.028 0.000 1.300 181 Y CB 0.165 38.607 38.460 -0.031 0.000 1.130 181 Y HN -0.109 nan 8.280 nan 0.000 0.518 182 V N 0.000 119.951 119.914 0.062 0.000 2.409 182 V HA 0.000 4.120 4.120 0.000 0.000 0.244 182 V CA 0.000 62.328 62.300 0.046 0.000 1.235 182 V CB 0.000 31.837 31.823 0.023 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556