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 2qpd_1_B DATA FIRST_RESID 3 DATA SEQUENCE DEHKAHKAIL AYEKGWLAFS LAMLFVFIAL IAYTLATHTA GVIPAGKLER DATA SEQUENCE VDPTTVRQEG PWADPAQAVV QTGPNQYTVY VLAFAFGYQP NPIEVPQGAE DATA SEQUENCE IVFKITSPDV IHGFHVEGTN INVEVLPGEV STVRYTFKRP GEYRIICNQY DATA SEQUENCE CGLGHQNMFG TIVVKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.328 176.300 0.047 0.000 2.045 3 D CA 0.000 54.020 54.000 0.034 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 E N -0.111 120.091 120.200 0.004 0.000 3.975 4 E HA -0.307 4.044 4.350 0.002 0.000 0.342 4 E C 0.034 176.501 176.600 -0.222 0.000 0.677 4 E CA 2.138 58.500 56.400 -0.064 0.000 1.238 4 E CB -0.994 28.709 29.700 0.005 0.000 1.665 4 E HN 0.764 nan 8.360 nan 0.000 0.429 5 H N -3.105 115.981 119.070 0.027 0.000 3.090 5 H HA 0.202 4.759 4.556 0.001 0.000 0.206 5 H C 1.244 176.616 175.328 0.073 0.000 0.936 5 H CA 0.416 56.500 56.048 0.060 0.000 0.937 5 H CB -0.174 29.613 29.762 0.042 0.000 1.091 5 H HN 0.056 nan 8.280 nan 0.000 0.605 6 K N 1.749 122.243 120.400 0.156 0.000 2.032 6 K HA -0.084 4.237 4.320 0.002 0.000 0.209 6 K C 2.051 178.695 176.600 0.074 0.000 1.048 6 K CA 1.667 58.008 56.287 0.090 0.000 0.927 6 K CB -0.130 32.406 32.500 0.061 0.000 0.712 6 K HN 0.213 nan 8.250 nan 0.000 0.441 7 A N 0.776 123.640 122.820 0.073 0.000 1.902 7 A HA -0.221 4.100 4.320 0.002 0.000 0.217 7 A C 2.036 179.690 177.584 0.115 0.000 1.181 7 A CA 1.912 53.993 52.037 0.073 0.000 0.623 7 A CB -1.046 17.987 19.000 0.055 0.000 0.818 7 A HN 0.594 nan 8.150 nan 0.000 0.443 8 H N 0.134 119.202 119.070 -0.005 0.000 2.290 8 H HA -0.156 4.401 4.556 0.003 0.000 0.298 8 H C 2.024 177.356 175.328 0.006 0.000 1.087 8 H CA 2.137 58.181 56.048 -0.005 0.000 1.291 8 H CB -0.256 29.490 29.762 -0.028 0.000 1.369 8 H HN 0.551 nan 8.280 nan 0.000 0.492 9 K N -0.198 120.203 120.400 0.001 0.000 2.034 9 K HA -0.224 4.097 4.320 0.002 0.000 0.214 9 K C 2.279 178.818 176.600 -0.102 0.000 1.051 9 K CA 1.696 57.940 56.287 -0.072 0.000 0.931 9 K CB -0.379 32.104 32.500 -0.029 0.000 0.715 9 K HN 0.299 nan 8.250 nan 0.000 0.446 10 A N 1.232 124.003 122.820 -0.081 0.000 1.841 10 A HA -0.211 4.110 4.320 0.002 0.000 0.216 10 A C 2.060 179.585 177.584 -0.098 0.000 1.199 10 A CA 1.760 53.711 52.037 -0.144 0.000 0.621 10 A CB -0.948 17.994 19.000 -0.097 0.000 0.835 10 A HN 0.444 nan 8.150 nan 0.000 0.445 11 I N -0.718 119.869 120.570 0.029 0.000 2.280 11 I HA -0.334 3.837 4.170 0.002 0.000 0.226 11 I C 2.268 178.414 176.117 0.049 0.000 0.970 11 I CA 2.158 63.520 61.300 0.102 0.000 1.279 11 I CB -0.742 37.351 38.000 0.155 0.000 0.984 11 I HN 0.381 nan 8.210 nan 0.000 0.382 12 L N 0.327 121.513 121.223 -0.062 0.000 2.011 12 L HA -0.347 3.995 4.340 0.002 0.000 0.225 12 L C 2.414 179.275 176.870 -0.014 0.000 1.084 12 L CA 2.895 57.690 54.840 -0.075 0.000 0.791 12 L CB -1.038 40.908 42.059 -0.189 0.000 0.898 12 L HN 0.486 nan 8.230 nan 0.000 0.440 13 A N -2.539 120.244 122.820 -0.061 0.000 2.015 13 A HA -0.218 4.103 4.320 0.002 0.000 0.219 13 A C 2.166 179.750 177.584 0.000 0.000 1.163 13 A CA 1.464 53.463 52.037 -0.063 0.000 0.646 13 A CB -0.882 18.034 19.000 -0.139 0.000 0.806 13 A HN 0.592 nan 8.150 nan 0.000 0.448 14 Y N -0.750 119.553 120.300 0.006 0.000 2.220 14 Y HA -0.131 4.419 4.550 0.001 0.000 0.291 14 Y C 2.382 178.319 175.900 0.061 0.000 1.129 14 Y CA 1.186 59.292 58.100 0.010 0.000 1.161 14 Y CB 0.068 38.516 38.460 -0.021 0.000 0.997 14 Y HN 0.350 nan 8.280 nan 0.000 0.522 15 E N 0.162 120.514 120.200 0.254 0.000 2.515 15 E HA -0.155 4.196 4.350 0.002 0.000 0.201 15 E C 1.679 178.406 176.600 0.213 0.000 1.071 15 E CA 0.417 56.963 56.400 0.244 0.000 0.880 15 E CB 0.142 29.958 29.700 0.193 0.000 0.828 15 E HN 0.391 nan 8.360 nan 0.000 0.540 16 K N -0.901 119.599 120.400 0.166 0.000 2.078 16 K HA -0.006 4.315 4.320 0.002 0.000 0.203 16 K C 2.084 178.793 176.600 0.182 0.000 1.043 16 K CA 0.700 57.065 56.287 0.130 0.000 0.960 16 K CB -0.147 32.393 32.500 0.067 0.000 0.761 16 K HN 0.148 nan 8.250 nan 0.000 0.448 17 G N 1.397 110.325 108.800 0.214 0.000 2.649 17 G HA2 -0.332 3.629 3.960 0.002 0.000 0.220 17 G HA3 -0.332 3.629 3.960 0.002 0.000 0.220 17 G C 1.249 176.359 174.900 0.349 0.000 1.189 17 G CA 1.150 46.392 45.100 0.238 0.000 0.777 17 G HN 0.509 nan 8.290 nan 0.000 0.602 18 W N 0.468 121.839 121.300 0.119 0.000 2.304 18 W HA -0.146 4.514 4.660 0.001 0.000 0.328 18 W C 2.497 179.085 176.519 0.115 0.000 1.242 18 W CA 0.856 58.285 57.345 0.140 0.000 1.243 18 W CB -0.451 29.066 29.460 0.095 0.000 1.170 18 W HN 0.154 nan 8.180 nan 0.000 0.460 19 L N 1.012 122.354 121.223 0.199 0.000 2.030 19 L HA -0.342 3.999 4.340 0.002 0.000 0.222 19 L C 2.372 179.219 176.870 -0.039 0.000 1.082 19 L CA 2.773 57.610 54.840 -0.005 0.000 0.785 19 L CB -1.479 40.597 42.059 0.029 0.000 0.895 19 L HN 0.202 nan 8.230 nan 0.000 0.439 20 A N -0.271 122.570 122.820 0.036 0.000 1.834 20 A HA -0.338 3.983 4.320 0.002 0.000 0.216 20 A C 2.118 179.708 177.584 0.009 0.000 1.203 20 A CA 1.984 54.024 52.037 0.006 0.000 0.621 20 A CB -1.418 17.616 19.000 0.058 0.000 0.841 20 A HN 0.544 nan 8.150 nan 0.000 0.446 21 F N 1.181 121.134 119.950 0.006 0.000 2.147 21 F HA -0.206 4.322 4.527 0.001 0.000 0.301 21 F C 2.583 178.331 175.800 -0.086 0.000 1.084 21 F CA 1.710 59.721 58.000 0.017 0.000 1.268 21 F CB -0.582 38.525 39.000 0.178 0.000 1.009 21 F HN 0.206 nan 8.300 nan 0.000 0.486 22 S N 0.417 115.945 115.700 -0.287 0.000 2.363 22 S HA -0.194 4.277 4.470 0.002 0.000 0.218 22 S C 1.901 176.228 174.600 -0.455 0.000 1.035 22 S CA 1.460 59.328 58.200 -0.553 0.000 1.043 22 S CB -0.774 62.044 63.200 -0.637 0.000 0.986 22 S HN 0.310 nan 8.310 nan 0.000 0.423 23 L N 1.459 122.477 121.223 -0.342 0.000 2.103 23 L HA -0.232 4.109 4.340 0.002 0.000 0.215 23 L C 2.385 178.963 176.870 -0.485 0.000 1.080 23 L CA 2.033 56.661 54.840 -0.353 0.000 0.764 23 L CB -1.332 40.500 42.059 -0.379 0.000 0.890 23 L HN 0.350 nan 8.230 nan 0.000 0.435 24 A N -1.450 121.098 122.820 -0.453 0.000 1.825 24 A HA -0.269 4.052 4.320 0.002 0.000 0.214 24 A C 2.326 179.671 177.584 -0.398 0.000 1.206 24 A CA 1.803 53.595 52.037 -0.409 0.000 0.609 24 A CB -0.711 18.114 19.000 -0.291 0.000 0.851 24 A HN 0.392 nan 8.150 nan 0.000 0.445 25 M N -1.238 118.008 119.600 -0.590 0.000 2.513 25 M HA -0.311 4.170 4.480 0.002 0.000 0.256 25 M C 1.980 177.762 176.300 -0.863 0.000 1.061 25 M CA 2.409 57.227 55.300 -0.803 0.000 1.065 25 M CB -0.443 31.618 32.600 -0.898 0.000 1.279 25 M HN 0.353 nan 8.290 nan 0.000 0.453 26 L N -0.206 120.694 121.223 -0.539 0.000 2.034 26 L HA -0.268 4.073 4.340 0.002 0.000 0.217 26 L C 2.148 179.059 176.870 0.069 0.000 1.077 26 L CA 2.237 56.960 54.840 -0.195 0.000 0.769 26 L CB -1.296 40.777 42.059 0.024 0.000 0.890 26 L HN 0.428 nan 8.230 nan 0.000 0.435 27 F N -1.755 118.057 119.950 -0.231 0.000 2.163 27 F HA -0.195 4.333 4.527 0.001 0.000 0.297 27 F C 2.321 178.059 175.800 -0.103 0.000 1.094 27 F CA 0.592 58.520 58.000 -0.121 0.000 1.290 27 F CB -0.440 38.499 39.000 -0.102 0.000 1.017 27 F HN -0.129 nan 8.300 nan 0.000 0.483 28 V N 0.509 120.431 119.914 0.014 0.000 2.313 28 V HA -0.376 3.745 4.120 0.002 0.000 0.253 28 V C 2.017 178.186 176.094 0.125 0.000 1.070 28 V CA 1.866 64.152 62.300 -0.024 0.000 1.057 28 V CB -1.110 30.613 31.823 -0.168 0.000 0.653 28 V HN 0.298 nan 8.190 nan 0.000 0.450 29 F N -0.058 119.911 119.950 0.033 0.000 2.014 29 F HA -0.155 4.373 4.527 0.001 0.000 0.295 29 F C 2.487 178.289 175.800 0.002 0.000 1.145 29 F CA 1.577 59.586 58.000 0.015 0.000 1.178 29 F CB -0.542 38.458 39.000 -0.000 0.000 0.972 29 F HN 0.043 nan 8.300 nan 0.000 0.476 30 I N 0.804 121.476 120.570 0.169 0.000 2.227 30 I HA -0.418 3.753 4.170 0.002 0.000 0.250 30 I C 2.648 178.787 176.117 0.037 0.000 1.087 30 I CA 1.229 62.540 61.300 0.018 0.000 1.352 30 I CB -1.355 36.538 38.000 -0.177 0.000 1.043 30 I HN 0.213 nan 8.210 nan 0.000 0.425 31 A N 2.011 124.875 122.820 0.073 0.000 1.837 31 A HA -0.208 4.113 4.320 0.002 0.000 0.216 31 A C 2.333 179.992 177.584 0.125 0.000 1.210 31 A CA 1.842 53.929 52.037 0.082 0.000 0.632 31 A CB -1.094 17.954 19.000 0.080 0.000 0.843 31 A HN 0.381 nan 8.150 nan 0.000 0.448 32 L N -0.670 120.654 121.223 0.168 0.000 1.990 32 L HA -0.270 4.071 4.340 0.002 0.000 0.213 32 L C 2.619 179.590 176.870 0.169 0.000 1.072 32 L CA 1.924 56.895 54.840 0.218 0.000 0.755 32 L CB -0.975 41.209 42.059 0.209 0.000 0.889 32 L HN 0.451 nan 8.230 nan 0.000 0.432 33 I N 0.381 121.011 120.570 0.100 0.000 2.103 33 I HA -0.410 3.761 4.170 0.002 0.000 0.241 33 I C 2.819 178.955 176.117 0.031 0.000 1.036 33 I CA 1.812 63.132 61.300 0.033 0.000 1.300 33 I CB -0.590 37.420 38.000 0.018 0.000 1.010 33 I HN 0.287 nan 8.210 nan 0.000 0.406 34 A N -0.404 122.451 122.820 0.059 0.000 1.933 34 A HA -0.270 4.051 4.320 0.002 0.000 0.218 34 A C 2.304 179.957 177.584 0.114 0.000 1.175 34 A CA 1.642 53.712 52.037 0.055 0.000 0.628 34 A CB -0.995 18.032 19.000 0.044 0.000 0.814 34 A HN 0.586 nan 8.150 nan 0.000 0.444 35 Y N 2.246 122.537 120.300 -0.015 0.000 2.114 35 Y HA -0.268 4.283 4.550 0.002 0.000 0.282 35 Y C 2.789 178.664 175.900 -0.041 0.000 1.165 35 Y CA 2.342 60.430 58.100 -0.020 0.000 1.148 35 Y CB -1.311 37.143 38.460 -0.010 0.000 0.972 35 Y HN 0.461 nan 8.280 nan 0.000 0.504 36 T N -1.301 113.071 114.554 -0.304 0.000 2.833 36 T HA -0.177 4.174 4.350 0.002 0.000 0.269 36 T C 1.907 176.451 174.700 -0.261 0.000 1.054 36 T CA 1.433 63.266 62.100 -0.445 0.000 1.135 36 T CB -0.809 67.890 68.868 -0.281 0.000 0.869 36 T HN 0.200 nan 8.240 nan 0.000 0.466 37 L N 1.880 123.026 121.223 -0.128 0.000 2.081 37 L HA 0.073 4.415 4.340 0.002 0.000 0.212 37 L C 3.067 179.896 176.870 -0.068 0.000 1.080 37 L CA 1.578 56.373 54.840 -0.075 0.000 0.754 37 L CB -1.604 40.437 42.059 -0.031 0.000 0.893 37 L HN 0.514 nan 8.230 nan 0.000 0.433 38 A N -1.602 121.189 122.820 -0.047 0.000 2.016 38 A HA -0.006 4.315 4.320 0.002 0.000 0.217 38 A C 1.445 178.992 177.584 -0.062 0.000 1.162 38 A CA 1.055 53.084 52.037 -0.014 0.000 0.662 38 A CB -0.650 18.390 19.000 0.067 0.000 0.812 38 A HN 0.448 nan 8.150 nan 0.000 0.450 39 T N -2.325 112.115 114.554 -0.191 0.000 2.918 39 T HA 0.297 4.648 4.350 0.002 0.000 0.283 39 T C 1.432 175.930 174.700 -0.337 0.000 1.001 39 T CA 0.302 62.239 62.100 -0.272 0.000 1.041 39 T CB 0.332 68.948 68.868 -0.419 0.000 1.028 39 T HN 0.561 nan 8.240 nan 0.000 0.511 40 H N 1.275 120.292 119.070 -0.089 0.000 2.312 40 H HA -0.254 4.303 4.556 0.002 0.000 0.285 40 H C 1.902 177.157 175.328 -0.122 0.000 1.120 40 H CA 2.372 58.361 56.048 -0.099 0.000 1.179 40 H CB -1.878 27.817 29.762 -0.112 0.000 1.349 40 H HN 0.838 nan 8.280 nan 0.000 0.473 41 T N -0.817 113.529 114.554 -0.346 0.000 2.969 41 T HA 0.000 4.351 4.350 0.002 0.000 0.271 41 T C 2.211 176.827 174.700 -0.140 0.000 1.127 41 T CA 1.562 63.545 62.100 -0.195 0.000 1.102 41 T CB -0.731 67.971 68.868 -0.277 0.000 0.855 41 T HN 0.636 nan 8.240 nan 0.000 0.536 42 A N 1.344 124.070 122.820 -0.155 0.000 2.104 42 A HA 0.076 4.397 4.320 0.002 0.000 0.223 42 A C 2.592 180.156 177.584 -0.033 0.000 1.164 42 A CA 1.880 53.864 52.037 -0.087 0.000 0.659 42 A CB -1.640 17.310 19.000 -0.083 0.000 0.808 42 A HN 0.692 nan 8.150 nan 0.000 0.465 43 G N 0.001 108.791 108.800 -0.016 0.000 2.434 43 G HA2 -0.128 3.834 3.960 0.002 0.000 0.214 43 G HA3 -0.128 3.834 3.960 0.002 0.000 0.214 43 G C 1.548 176.482 174.900 0.057 0.000 1.202 43 G CA 1.915 47.029 45.100 0.023 0.000 0.788 43 G HN 1.143 nan 8.290 nan 0.000 0.539 44 V N -0.099 119.865 119.914 0.083 0.000 2.947 44 V HA -0.126 3.995 4.120 0.002 0.000 0.271 44 V C 1.261 177.395 176.094 0.067 0.000 1.180 44 V CA 0.691 63.055 62.300 0.107 0.000 1.177 44 V CB -1.228 30.667 31.823 0.119 0.000 0.774 44 V HN 0.317 nan 8.190 nan 0.000 0.524 45 I N 2.167 122.761 120.570 0.040 0.000 2.452 45 I HA 0.291 4.462 4.170 0.002 0.000 0.287 45 I C -1.904 174.230 176.117 0.029 0.000 1.079 45 I CA -1.766 59.549 61.300 0.025 0.000 1.387 45 I CB 0.672 38.677 38.000 0.008 0.000 1.404 45 I HN 0.155 nan 8.210 nan 0.000 0.522 46 P HA 0.057 nan 4.420 nan 0.000 0.271 46 P C -0.402 176.909 177.300 0.020 0.000 1.216 46 P CA -0.270 62.845 63.100 0.025 0.000 0.776 46 P CB 0.594 32.306 31.700 0.019 0.000 0.881 47 A N 3.238 126.072 122.820 0.022 0.000 1.840 47 A HA -0.108 4.213 4.320 0.002 0.000 0.341 47 A C 1.637 179.229 177.584 0.014 0.000 0.784 47 A CA 0.982 53.031 52.037 0.020 0.000 1.538 47 A CB -1.267 17.746 19.000 0.021 0.000 0.619 47 A HN 0.730 nan 8.150 nan 0.000 0.209 48 G N 2.237 111.044 108.800 0.012 0.000 2.733 48 G HA2 0.076 4.037 3.960 0.002 0.000 0.213 48 G HA3 0.076 4.037 3.960 0.002 0.000 0.213 48 G C 0.727 175.632 174.900 0.008 0.000 1.351 48 G CA 0.678 45.783 45.100 0.008 0.000 0.853 48 G HN 1.254 nan 8.290 nan 0.000 0.590 49 K N 0.067 120.472 120.400 0.009 0.000 2.450 49 K HA -0.149 4.172 4.320 0.002 0.000 0.248 49 K C 0.342 176.950 176.600 0.013 0.000 1.056 49 K CA 0.187 56.481 56.287 0.012 0.000 1.120 49 K CB -0.286 32.223 32.500 0.015 0.000 0.717 49 K HN 0.197 nan 8.250 nan 0.000 0.433 50 L N 2.814 124.045 121.223 0.013 0.000 2.472 50 L HA 0.224 4.565 4.340 0.002 0.000 0.260 50 L C 0.683 177.566 176.870 0.021 0.000 1.209 50 L CA 0.208 55.056 54.840 0.013 0.000 0.817 50 L CB 0.587 42.652 42.059 0.010 0.000 1.106 50 L HN 0.803 nan 8.230 nan 0.000 0.479 51 E N 1.507 121.721 120.200 0.023 0.000 2.956 51 E HA 0.162 4.513 4.350 0.002 0.000 0.353 51 E C -0.894 175.726 176.600 0.034 0.000 1.131 51 E CA -0.679 55.744 56.400 0.039 0.000 0.851 51 E CB 0.579 30.314 29.700 0.057 0.000 1.500 51 E HN 0.394 nan 8.360 nan 0.000 0.384 52 R N 0.512 121.026 120.500 0.023 0.000 2.640 52 R HA 0.209 4.550 4.340 0.002 0.000 0.270 52 R C 0.196 176.508 176.300 0.019 0.000 1.024 52 R CA 0.478 56.584 56.100 0.011 0.000 1.085 52 R CB 0.733 31.038 30.300 0.008 0.000 0.963 52 R HN 0.346 nan 8.270 nan 0.000 0.426 53 V N -1.437 118.469 119.914 -0.014 0.000 3.103 53 V HA 0.711 4.832 4.120 0.002 0.000 0.311 53 V C -1.258 174.812 176.094 -0.040 0.000 1.322 53 V CA -1.066 61.225 62.300 -0.015 0.000 1.063 53 V CB 2.427 34.208 31.823 -0.070 0.000 1.090 53 V HN 0.797 nan 8.190 nan 0.000 0.462 54 D N -0.623 119.754 120.400 -0.038 0.000 2.649 54 D HA 0.590 5.231 4.640 0.002 0.000 0.249 54 D C -2.031 174.231 176.300 -0.063 0.000 1.112 54 D CA -2.127 51.845 54.000 -0.048 0.000 0.850 54 D CB 2.213 42.996 40.800 -0.027 0.000 1.399 54 D HN 0.359 nan 8.370 nan 0.000 0.503 55 P HA -0.137 nan 4.420 nan 0.000 0.231 55 P C 1.023 178.286 177.300 -0.062 0.000 1.158 55 P CA 1.016 64.065 63.100 -0.084 0.000 0.763 55 P CB 0.027 31.682 31.700 -0.076 0.000 0.805 56 T N -1.630 112.897 114.554 -0.045 0.000 2.671 56 T HA -0.134 4.217 4.350 0.002 0.000 0.250 56 T C 1.998 176.682 174.700 -0.027 0.000 1.068 56 T CA 2.332 64.410 62.100 -0.035 0.000 1.177 56 T CB -1.983 66.869 68.868 -0.026 0.000 0.876 56 T HN 0.170 nan 8.240 nan 0.000 0.405 57 T N 0.325 114.870 114.554 -0.015 0.000 2.869 57 T HA -0.094 4.257 4.350 0.002 0.000 0.270 57 T C 1.958 176.669 174.700 0.019 0.000 1.082 57 T CA 1.095 63.196 62.100 0.002 0.000 1.123 57 T CB -1.245 67.630 68.868 0.012 0.000 0.856 57 T HN 0.216 nan 8.240 nan 0.000 0.499 58 V N 1.320 121.239 119.914 0.008 0.000 2.332 58 V HA -0.177 3.944 4.120 0.002 0.000 0.248 58 V C 2.942 179.092 176.094 0.094 0.000 1.055 58 V CA 2.325 64.649 62.300 0.041 0.000 1.038 58 V CB -0.607 31.168 31.823 -0.080 0.000 0.651 58 V HN 0.548 nan 8.190 nan 0.000 0.450 59 R N -1.187 119.326 120.500 0.023 0.000 2.073 59 R HA -0.122 4.219 4.340 0.002 0.000 0.229 59 R C 2.369 178.680 176.300 0.019 0.000 1.120 59 R CA 1.743 57.850 56.100 0.011 0.000 0.967 59 R CB -0.100 30.161 30.300 -0.064 0.000 0.862 59 R HN 0.677 nan 8.270 nan 0.000 0.436 60 Q N -0.225 119.580 119.800 0.008 0.000 2.020 60 Q HA -0.117 4.224 4.340 0.002 0.000 0.198 60 Q C -0.098 175.911 176.000 0.016 0.000 0.974 60 Q CA 1.253 57.058 55.803 0.004 0.000 0.829 60 Q CB 0.189 28.924 28.738 -0.005 0.000 0.894 60 Q HN 0.305 nan 8.270 nan 0.000 0.433 61 E N -1.737 118.483 120.200 0.034 0.000 2.456 61 E HA 0.718 5.069 4.350 0.002 0.000 0.276 61 E C -0.238 176.414 176.600 0.086 0.000 0.981 61 E CA -0.572 55.851 56.400 0.038 0.000 0.814 61 E CB 1.060 30.768 29.700 0.013 0.000 1.382 61 E HN 0.177 nan 8.360 nan 0.000 0.459 62 G N -0.336 108.494 108.800 0.051 0.000 2.498 62 G HA2 -0.052 3.909 3.960 0.002 0.000 0.651 62 G HA3 -0.052 3.909 3.960 0.002 0.000 0.651 62 G C -2.306 172.532 174.900 -0.103 0.000 1.284 62 G CA -0.374 44.764 45.100 0.064 0.000 0.950 62 G HN 0.513 nan 8.290 nan 0.000 0.511 63 P HA 0.118 nan 4.420 nan 0.000 0.236 63 P C 1.190 178.168 177.300 -0.536 0.000 1.177 63 P CA 0.832 63.487 63.100 -0.742 0.000 0.773 63 P CB 0.104 30.765 31.700 -1.730 0.000 0.878 64 W N -0.294 120.959 121.300 -0.078 0.000 3.204 64 W HA 0.303 4.964 4.660 0.002 0.000 0.249 64 W C 1.649 178.158 176.519 -0.017 0.000 1.322 64 W CA 0.352 57.708 57.345 0.019 0.000 1.593 64 W CB -0.723 28.777 29.460 0.067 0.000 1.122 64 W HN 0.033 nan 8.180 nan 0.000 0.710 65 A N 0.000 122.877 122.820 0.094 0.000 1.850 65 A HA -0.077 4.244 4.320 0.002 0.000 0.212 65 A C 0.742 178.337 177.584 0.019 0.000 1.208 65 A CA 1.049 53.116 52.037 0.050 0.000 0.609 65 A CB -0.476 18.532 19.000 0.012 0.000 0.860 65 A HN -0.045 nan 8.150 nan 0.000 0.448 66 D N -0.374 120.012 120.400 -0.023 0.000 2.412 66 D HA 0.321 4.962 4.640 0.002 0.000 0.224 66 D C -2.157 174.129 176.300 -0.023 0.000 1.093 66 D CA -2.081 51.904 54.000 -0.025 0.000 0.850 66 D CB 1.549 42.322 40.800 -0.045 0.000 1.046 66 D HN 0.068 nan 8.370 nan 0.000 0.507 67 P HA 0.059 nan 4.420 nan 0.000 0.245 67 P C 1.014 178.333 177.300 0.032 0.000 1.212 67 P CA 0.116 63.244 63.100 0.048 0.000 0.774 67 P CB 0.352 32.107 31.700 0.092 0.000 0.999 68 A N 0.871 123.697 122.820 0.010 0.000 1.873 68 A HA -0.185 4.136 4.320 0.002 0.000 0.218 68 A C 1.588 179.168 177.584 -0.007 0.000 1.193 68 A CA 1.469 53.508 52.037 0.003 0.000 0.629 68 A CB -1.161 17.834 19.000 -0.009 0.000 0.826 68 A HN 0.137 nan 8.150 nan 0.000 0.447 69 Q N -0.382 119.395 119.800 -0.038 0.000 3.247 69 Q HA 0.564 4.905 4.340 0.002 0.000 0.326 69 Q C 0.696 176.648 176.000 -0.080 0.000 1.402 69 Q CA 0.552 56.312 55.803 -0.072 0.000 0.994 69 Q CB -0.052 28.609 28.738 -0.128 0.000 1.647 69 Q HN 0.587 nan 8.270 nan 0.000 0.523 70 A N -0.097 122.731 122.820 0.015 0.000 1.993 70 A HA 0.157 4.478 4.320 0.002 0.000 0.202 70 A C 0.684 178.348 177.584 0.133 0.000 1.461 70 A CA 0.041 52.138 52.037 0.099 0.000 0.824 70 A CB 0.204 19.273 19.000 0.115 0.000 1.024 70 A HN 0.284 nan 8.150 nan 0.000 0.507 71 V N 1.378 121.339 119.914 0.078 0.000 2.617 71 V HA 0.306 4.427 4.120 0.002 0.000 0.304 71 V C 0.247 176.417 176.094 0.126 0.000 1.040 71 V CA 0.658 63.012 62.300 0.090 0.000 1.149 71 V CB 0.460 32.319 31.823 0.060 0.000 0.914 71 V HN 0.918 nan 8.190 nan 0.000 0.487 72 V N 3.533 123.550 119.914 0.171 0.000 2.881 72 V HA 0.334 4.455 4.120 0.002 0.000 0.254 72 V C -0.237 175.812 176.094 -0.074 0.000 0.880 72 V CA -0.628 61.714 62.300 0.070 0.000 0.926 72 V CB 0.916 32.775 31.823 0.060 0.000 1.033 72 V HN 0.967 nan 8.190 nan 0.000 0.501 73 Q N 2.356 122.005 119.800 -0.252 0.000 2.955 73 Q HA -0.029 4.312 4.340 0.002 0.000 0.361 73 Q C 0.437 176.218 176.000 -0.365 0.000 1.060 73 Q CA 1.640 57.046 55.803 -0.662 0.000 1.177 73 Q CB 0.461 28.859 28.738 -0.566 0.000 0.991 73 Q HN 1.086 nan 8.270 nan 0.000 0.414 74 T N 2.335 116.668 114.554 -0.368 0.000 3.732 74 T HA 0.548 4.899 4.350 0.002 0.000 0.234 74 T C -0.454 174.152 174.700 -0.156 0.000 1.146 74 T CA 0.306 62.290 62.100 -0.193 0.000 1.454 74 T CB -0.187 68.603 68.868 -0.130 0.000 0.910 74 T HN 0.920 nan 8.240 nan 0.000 0.640 75 G N 3.128 111.833 108.800 -0.159 0.000 2.528 75 G HA2 0.075 4.036 3.960 0.002 0.000 0.681 75 G HA3 0.075 4.036 3.960 0.002 0.000 0.681 75 G C -2.262 172.558 174.900 -0.134 0.000 1.340 75 G CA -0.367 44.666 45.100 -0.112 0.000 0.855 75 G HN 0.045 nan 8.290 nan 0.000 0.649 76 P HA -0.126 nan 4.420 nan 0.000 0.224 76 P C 0.791 178.078 177.300 -0.022 0.000 1.138 76 P CA 1.676 64.745 63.100 -0.052 0.000 0.780 76 P CB 0.010 31.695 31.700 -0.025 0.000 0.755 77 N N -2.861 115.821 118.700 -0.030 0.000 1.900 77 N HA 0.028 4.769 4.740 0.002 0.000 0.227 77 N C 0.354 175.925 175.510 0.103 0.000 1.411 77 N CA -0.219 52.872 53.050 0.067 0.000 0.780 77 N CB 0.718 39.245 38.487 0.066 0.000 1.082 77 N HN 0.028 nan 8.380 nan 0.000 0.505 78 Q N 0.310 120.086 119.800 -0.041 0.000 2.260 78 Q HA 0.255 4.596 4.340 0.002 0.000 0.238 78 Q C -1.561 174.336 176.000 -0.172 0.000 0.948 78 Q CA 0.068 55.858 55.803 -0.021 0.000 0.895 78 Q CB 0.895 29.599 28.738 -0.057 0.000 1.218 78 Q HN 0.176 nan 8.270 nan 0.000 0.470 79 Y N 0.169 120.422 120.300 -0.079 0.000 2.274 79 Y HA 0.135 4.686 4.550 0.002 0.000 0.323 79 Y C -0.642 175.162 175.900 -0.160 0.000 1.171 79 Y CA -0.706 57.331 58.100 -0.105 0.000 1.163 79 Y CB 1.865 40.248 38.460 -0.128 0.000 1.183 79 Y HN 0.466 nan 8.280 nan 0.000 0.424 80 T N 3.187 117.724 114.554 -0.028 0.000 2.851 80 T HA 0.355 4.706 4.350 0.002 0.000 0.298 80 T C -0.151 174.454 174.700 -0.160 0.000 0.977 80 T CA -0.274 61.734 62.100 -0.154 0.000 1.126 80 T CB 0.834 69.598 68.868 -0.174 0.000 0.916 80 T HN 0.285 nan 8.240 nan 0.000 0.529 81 V N 4.772 124.506 119.914 -0.300 0.000 2.289 81 V HA 0.208 4.329 4.120 0.002 0.000 0.272 81 V C -0.798 175.197 176.094 -0.165 0.000 1.026 81 V CA -1.026 61.175 62.300 -0.165 0.000 0.807 81 V CB -0.254 31.423 31.823 -0.243 0.000 1.044 81 V HN 0.811 nan 8.190 nan 0.000 0.443 82 Y N 3.100 123.331 120.300 -0.116 0.000 2.805 82 Y HA 0.165 4.716 4.550 0.002 0.000 0.331 82 Y C 0.571 176.575 175.900 0.173 0.000 1.241 82 Y CA 0.428 58.438 58.100 -0.150 0.000 1.546 82 Y CB 0.096 38.118 38.460 -0.730 0.000 1.248 82 Y HN 0.331 nan 8.280 nan 0.000 0.559 83 V N 4.899 125.155 119.914 0.570 0.000 2.864 83 V HA 0.435 4.556 4.120 0.002 0.000 0.314 83 V C -0.805 175.661 176.094 0.621 0.000 1.073 83 V CA -1.071 61.553 62.300 0.540 0.000 0.956 83 V CB 2.199 34.245 31.823 0.372 0.000 1.023 83 V HN 0.443 nan 8.190 nan 0.000 0.435 84 L N 3.175 124.701 121.223 0.504 0.000 2.353 84 L HA 0.797 5.138 4.340 0.002 0.000 0.270 84 L C 0.285 177.411 176.870 0.427 0.000 1.003 84 L CA -0.211 54.843 54.840 0.358 0.000 0.862 84 L CB 0.846 43.088 42.059 0.305 0.000 1.221 84 L HN 0.831 nan 8.230 nan 0.000 0.430 85 A N 4.561 127.522 122.820 0.235 0.000 2.371 85 A HA 0.778 5.099 4.320 0.002 0.000 0.257 85 A C -0.625 176.819 177.584 -0.233 0.000 1.089 85 A CA 0.082 52.074 52.037 -0.075 0.000 0.794 85 A CB 0.082 19.123 19.000 0.067 0.000 1.029 85 A HN 0.914 nan 8.150 nan 0.000 0.488 86 F N -2.362 116.995 119.950 -0.988 0.000 3.069 86 F HA 0.519 5.047 4.527 0.002 0.000 0.333 86 F C -0.135 175.138 175.800 -0.878 0.000 1.111 86 F CA -0.752 56.797 58.000 -0.752 0.000 0.868 86 F CB 0.576 39.372 39.000 -0.340 0.000 1.409 86 F HN 0.876 nan 8.300 nan 0.000 0.450 87 A N 1.590 124.317 122.820 -0.155 0.000 3.017 87 A HA 0.509 4.831 4.320 0.002 0.000 0.283 87 A C -0.536 176.685 177.584 -0.606 0.000 1.892 87 A CA 0.662 52.191 52.037 -0.848 0.000 1.469 87 A CB -2.186 16.239 19.000 -0.958 0.000 0.999 87 A HN 1.366 nan 8.150 nan 0.000 0.605 88 F N -1.670 118.060 119.950 -0.368 0.000 1.743 88 F HA -0.036 4.492 4.527 0.002 0.000 0.252 88 F C 0.665 176.231 175.800 -0.389 0.000 0.719 88 F CA 0.007 57.826 58.000 -0.301 0.000 2.276 88 F CB -1.246 37.701 39.000 -0.088 0.000 2.849 88 F HN 0.852 nan 8.300 nan 0.000 0.291 89 G N -0.745 107.538 108.800 -0.862 0.000 2.608 89 G HA2 0.650 4.612 3.960 0.002 0.000 0.291 89 G HA3 0.650 4.612 3.960 0.002 0.000 0.291 89 G C -2.021 171.956 174.900 -1.538 0.000 1.425 89 G CA -0.858 43.766 45.100 -0.792 0.000 0.787 89 G HN -0.004 nan 8.290 nan 0.000 0.484 90 Y N -0.546 119.471 120.300 -0.471 0.000 2.524 90 Y HA 0.681 5.232 4.550 0.002 0.000 0.344 90 Y C 0.326 176.377 175.900 0.252 0.000 1.012 90 Y CA -0.729 57.276 58.100 -0.157 0.000 1.068 90 Y CB 2.553 41.021 38.460 0.014 0.000 1.249 90 Y HN 0.470 nan 8.280 nan 0.000 0.468 91 Q N 4.561 124.703 119.800 0.571 0.000 2.333 91 Q HA 0.441 4.782 4.340 0.002 0.000 0.265 91 Q C -2.815 173.408 176.000 0.373 0.000 0.989 91 Q CA -2.186 53.886 55.803 0.449 0.000 0.842 91 Q CB 2.057 31.038 28.738 0.405 0.000 1.262 91 Q HN 0.316 nan 8.270 nan 0.000 0.451 92 P HA 0.373 nan 4.420 nan 0.000 0.286 92 P C -1.306 176.114 177.300 0.199 0.000 1.292 92 P CA -0.829 62.403 63.100 0.218 0.000 0.842 92 P CB 1.224 33.017 31.700 0.156 0.000 1.207 93 N N 0.189 118.984 118.700 0.158 0.000 2.577 93 N HA 0.454 5.195 4.740 0.002 0.000 0.275 93 N C -2.448 173.116 175.510 0.090 0.000 1.091 93 N CA -1.125 52.003 53.050 0.130 0.000 0.843 93 N CB 0.365 38.942 38.487 0.149 0.000 1.295 93 N HN 0.298 nan 8.380 nan 0.000 0.530 94 P HA 0.562 nan 4.420 nan 0.000 0.309 94 P C -0.879 176.454 177.300 0.054 0.000 1.302 94 P CA -0.649 62.485 63.100 0.056 0.000 0.835 94 P CB 1.603 33.320 31.700 0.028 0.000 1.324 95 I N 0.478 121.071 120.570 0.038 0.000 2.337 95 I HA 0.212 4.383 4.170 0.002 0.000 0.285 95 I C 0.100 176.186 176.117 -0.052 0.000 1.041 95 I CA -0.606 60.712 61.300 0.029 0.000 1.199 95 I CB 0.696 38.755 38.000 0.099 0.000 1.370 95 I HN 0.328 nan 8.210 nan 0.000 0.470 96 E N 5.551 125.717 120.200 -0.057 0.000 2.351 96 E HA 0.257 4.608 4.350 0.002 0.000 0.266 96 E C -0.776 175.717 176.600 -0.179 0.000 1.031 96 E CA 0.235 56.576 56.400 -0.099 0.000 0.911 96 E CB 0.752 30.414 29.700 -0.064 0.000 0.986 96 E HN 0.430 nan 8.360 nan 0.000 0.446 97 V N 1.675 121.439 119.914 -0.249 0.000 3.048 97 V HA 0.638 4.759 4.120 0.002 0.000 0.303 97 V C -2.759 173.137 176.094 -0.330 0.000 1.214 97 V CA -2.511 59.572 62.300 -0.363 0.000 0.984 97 V CB 2.113 33.659 31.823 -0.462 0.000 1.054 97 V HN 0.477 nan 8.190 nan 0.000 0.430 98 P HA 0.240 nan 4.420 nan 0.000 0.287 98 P C -0.428 176.798 177.300 -0.124 0.000 1.281 98 P CA -0.091 62.879 63.100 -0.216 0.000 0.781 98 P CB 1.244 32.808 31.700 -0.226 0.000 0.903 99 Q N 3.815 123.578 119.800 -0.062 0.000 3.251 99 Q HA 0.023 4.364 4.340 0.002 0.000 0.380 99 Q C 1.118 177.140 176.000 0.037 0.000 1.047 99 Q CA 1.783 57.597 55.803 0.018 0.000 1.231 99 Q CB -1.279 27.472 28.738 0.021 0.000 1.012 99 Q HN 0.897 nan 8.270 nan 0.000 0.438 100 G N 1.920 110.769 108.800 0.081 0.000 2.143 100 G HA2 -0.116 3.845 3.960 0.002 0.000 0.248 100 G HA3 -0.116 3.845 3.960 0.002 0.000 0.248 100 G C 0.040 174.972 174.900 0.052 0.000 0.991 100 G CA 0.152 45.289 45.100 0.062 0.000 0.689 100 G HN 1.363 nan 8.290 nan 0.000 0.522 101 A N -0.616 122.242 122.820 0.064 0.000 2.380 101 A HA 0.825 5.146 4.320 0.002 0.000 0.315 101 A C 0.058 177.707 177.584 0.109 0.000 1.101 101 A CA 0.200 52.283 52.037 0.077 0.000 0.771 101 A CB 1.131 20.177 19.000 0.077 0.000 1.287 101 A HN 0.883 nan 8.150 nan 0.000 0.436 102 E N 0.779 121.051 120.200 0.120 0.000 2.366 102 E HA 0.333 4.684 4.350 0.002 0.000 0.266 102 E C -1.018 175.672 176.600 0.149 0.000 1.015 102 E CA 0.200 56.672 56.400 0.121 0.000 0.906 102 E CB 0.106 29.856 29.700 0.083 0.000 0.979 102 E HN 0.380 nan 8.360 nan 0.000 0.443 103 I N 3.711 124.370 120.570 0.148 0.000 2.693 103 I HA 0.253 4.424 4.170 0.002 0.000 0.303 103 I C -0.748 175.352 176.117 -0.028 0.000 1.025 103 I CA -0.884 60.417 61.300 0.002 0.000 1.086 103 I CB 2.283 40.198 38.000 -0.142 0.000 1.268 103 I HN 0.332 nan 8.210 nan 0.000 0.440 104 V N 5.124 124.923 119.914 -0.191 0.000 2.462 104 V HA 0.306 4.427 4.120 0.002 0.000 0.257 104 V C -0.572 175.444 176.094 -0.129 0.000 0.944 104 V CA -0.523 61.730 62.300 -0.078 0.000 0.903 104 V CB -0.489 31.305 31.823 -0.048 0.000 1.128 104 V HN 0.399 nan 8.190 nan 0.000 0.486 105 F N 1.833 121.773 119.950 -0.017 0.000 2.578 105 F HA 0.306 4.834 4.527 0.002 0.000 0.376 105 F C 0.969 176.681 175.800 -0.147 0.000 1.085 105 F CA 0.479 58.422 58.000 -0.095 0.000 1.260 105 F CB 0.474 39.395 39.000 -0.132 0.000 1.095 105 F HN 0.185 nan 8.300 nan 0.000 0.573 106 K N 5.302 125.689 120.400 -0.023 0.000 2.535 106 K HA 0.593 4.914 4.320 0.002 0.000 0.253 106 K C -1.172 175.618 176.600 0.316 0.000 0.953 106 K CA -0.419 55.887 56.287 0.032 0.000 0.863 106 K CB 1.554 33.930 32.500 -0.207 0.000 1.111 106 K HN 0.503 nan 8.250 nan 0.000 0.431 107 I N 1.318 122.002 120.570 0.191 0.000 2.534 107 I HA 0.368 4.539 4.170 0.002 0.000 0.288 107 I C -0.290 175.781 176.117 -0.077 0.000 1.077 107 I CA -0.809 60.530 61.300 0.065 0.000 1.051 107 I CB 2.211 40.099 38.000 -0.187 0.000 1.234 107 I HN 0.479 nan 8.210 nan 0.000 0.425 108 T N 2.721 117.138 114.554 -0.228 0.000 2.816 108 T HA 0.513 4.864 4.350 0.002 0.000 0.299 108 T C -1.411 173.161 174.700 -0.214 0.000 1.230 108 T CA -0.337 61.569 62.100 -0.324 0.000 1.007 108 T CB 2.308 70.755 68.868 -0.702 0.000 1.289 108 T HN 0.575 nan 8.240 nan 0.000 0.508 109 S N 1.345 116.959 115.700 -0.143 0.000 2.568 109 S HA 0.746 5.217 4.470 0.002 0.000 0.302 109 S C -2.472 172.078 174.600 -0.084 0.000 1.082 109 S CA -1.724 56.447 58.200 -0.047 0.000 1.009 109 S CB 1.871 65.121 63.200 0.084 0.000 1.069 109 S HN 0.643 nan 8.310 nan 0.000 0.500 110 P HA 0.322 nan 4.420 nan 0.000 0.221 110 P C -1.028 176.256 177.300 -0.028 0.000 1.854 110 P CA -0.010 63.055 63.100 -0.058 0.000 0.985 110 P CB -0.380 31.268 31.700 -0.088 0.000 1.711 111 D N -1.018 119.373 120.400 -0.015 0.000 4.701 111 D HA -0.022 4.619 4.640 0.002 0.000 0.190 111 D C -0.229 176.024 176.300 -0.079 0.000 1.825 111 D CA -0.232 53.745 54.000 -0.039 0.000 0.816 111 D CB -0.434 40.342 40.800 -0.039 0.000 2.880 111 D HN -0.090 nan 8.370 nan 0.000 0.373 112 V N -0.266 119.555 119.914 -0.155 0.000 3.234 112 V HA 0.700 4.821 4.120 0.002 0.000 0.317 112 V C 0.328 176.229 176.094 -0.322 0.000 1.081 112 V CA -1.208 60.945 62.300 -0.245 0.000 1.037 112 V CB 0.912 32.553 31.823 -0.303 0.000 1.148 112 V HN 0.429 nan 8.190 nan 0.000 0.453 113 I N 2.873 123.279 120.570 -0.273 0.000 2.556 113 I HA 0.289 4.461 4.170 0.002 0.000 0.284 113 I C 0.725 176.611 176.117 -0.385 0.000 1.114 113 I CA 0.739 61.918 61.300 -0.202 0.000 1.418 113 I CB -0.358 37.574 38.000 -0.113 0.000 1.394 113 I HN 0.654 nan 8.210 nan 0.000 0.552 114 H N 3.539 122.553 119.070 -0.093 0.000 2.771 114 H HA 0.751 5.308 4.556 0.002 0.000 0.344 114 H C 0.090 175.419 175.328 0.002 0.000 1.260 114 H CA -0.921 55.069 56.048 -0.098 0.000 1.276 114 H CB 1.710 31.388 29.762 -0.141 0.000 1.881 114 H HN 0.667 nan 8.280 nan 0.000 0.615 115 G N -0.384 108.543 108.800 0.211 0.000 2.685 115 G HA2 0.489 4.450 3.960 0.002 0.000 0.298 115 G HA3 0.489 4.450 3.960 0.002 0.000 0.298 115 G C -1.890 173.235 174.900 0.375 0.000 1.277 115 G CA -0.582 44.650 45.100 0.221 0.000 0.986 115 G HN 0.452 nan 8.290 nan 0.000 0.487 116 F N 1.038 121.068 119.950 0.133 0.000 3.228 116 F HA 0.396 4.924 4.527 0.002 0.000 0.390 116 F C -0.945 174.871 175.800 0.028 0.000 1.235 116 F CA -0.759 57.279 58.000 0.063 0.000 1.236 116 F CB 0.918 39.931 39.000 0.022 0.000 1.855 116 F HN 0.587 nan 8.300 nan 0.000 0.647 117 H N 5.350 124.267 119.070 -0.255 0.000 2.646 117 H HA 0.550 5.107 4.556 0.002 0.000 0.328 117 H C -1.633 173.526 175.328 -0.282 0.000 0.998 117 H CA -0.674 55.274 56.048 -0.167 0.000 1.225 117 H CB 2.045 31.783 29.762 -0.040 0.000 1.457 117 H HN 0.324 nan 8.280 nan 0.000 0.505 118 V N 5.800 125.395 119.914 -0.533 0.000 2.288 118 V HA -0.022 4.099 4.120 0.002 0.000 0.266 118 V C 0.415 176.262 176.094 -0.410 0.000 1.048 118 V CA -0.568 61.449 62.300 -0.471 0.000 0.842 118 V CB 0.519 32.106 31.823 -0.393 0.000 1.064 118 V HN 0.822 nan 8.190 nan 0.000 0.472 119 E N 3.921 123.895 120.200 -0.378 0.000 3.446 119 E HA 0.066 4.417 4.350 0.002 0.000 0.221 119 E C 1.204 177.739 176.600 -0.109 0.000 1.014 119 E CA 1.416 57.674 56.400 -0.237 0.000 0.913 119 E CB -0.617 28.988 29.700 -0.158 0.000 0.913 119 E HN 1.002 nan 8.360 nan 0.000 0.561 120 G N 2.057 110.794 108.800 -0.105 0.000 2.273 120 G HA2 -0.180 3.781 3.960 0.002 0.000 0.162 120 G HA3 -0.180 3.781 3.960 0.002 0.000 0.162 120 G C 0.310 175.219 174.900 0.015 0.000 1.006 120 G CA 0.087 45.176 45.100 -0.019 0.000 0.704 120 G HN 0.838 nan 8.290 nan 0.000 0.487 121 T N -3.091 111.421 114.554 -0.071 0.000 2.572 121 T HA 0.590 4.941 4.350 0.002 0.000 0.274 121 T C 0.434 175.147 174.700 0.023 0.000 0.949 121 T CA 0.257 62.318 62.100 -0.065 0.000 1.126 121 T CB 1.211 69.817 68.868 -0.437 0.000 1.478 121 T HN 0.010 nan 8.240 nan 0.000 0.492 122 N N -0.837 117.916 118.700 0.088 0.000 2.118 122 N HA 0.318 5.059 4.740 0.002 0.000 0.226 122 N C -0.283 175.302 175.510 0.126 0.000 1.305 122 N CA -0.232 52.894 53.050 0.128 0.000 0.890 122 N CB 0.652 39.220 38.487 0.135 0.000 1.118 122 N HN 0.534 nan 8.380 nan 0.000 0.511 123 I N 2.227 122.832 120.570 0.059 0.000 2.828 123 I HA -0.039 4.132 4.170 0.002 0.000 0.292 123 I C 0.009 176.196 176.117 0.117 0.000 1.206 123 I CA 0.575 61.895 61.300 0.034 0.000 1.420 123 I CB -0.250 37.662 38.000 -0.146 0.000 1.368 123 I HN 0.171 nan 8.210 nan 0.000 0.556 124 N N 5.781 124.592 118.700 0.185 0.000 5.024 124 N HA 0.296 5.037 4.740 0.002 0.000 0.160 124 N C -2.039 173.557 175.510 0.143 0.000 1.071 124 N CA -0.366 52.822 53.050 0.230 0.000 1.071 124 N CB 1.148 39.801 38.487 0.276 0.000 1.562 124 N HN 0.475 nan 8.380 nan 0.000 0.985 125 V N 2.721 122.729 119.914 0.157 0.000 2.966 125 V HA 0.464 4.585 4.120 0.002 0.000 0.288 125 V C -1.264 174.891 176.094 0.103 0.000 1.380 125 V CA -0.588 61.774 62.300 0.104 0.000 0.966 125 V CB 1.835 33.700 31.823 0.070 0.000 1.115 125 V HN 0.553 nan 8.190 nan 0.000 0.436 126 E N 4.671 124.907 120.200 0.060 0.000 2.229 126 E HA 0.427 4.778 4.350 0.002 0.000 0.283 126 E C -0.807 175.820 176.600 0.045 0.000 1.030 126 E CA -0.509 55.926 56.400 0.058 0.000 0.836 126 E CB 2.107 31.826 29.700 0.031 0.000 1.068 126 E HN 0.519 nan 8.360 nan 0.000 0.401 127 V N 4.991 124.949 119.914 0.073 0.000 2.334 127 V HA 0.092 4.213 4.120 0.002 0.000 0.267 127 V C -0.345 175.767 176.094 0.030 0.000 1.040 127 V CA -0.587 61.745 62.300 0.053 0.000 0.866 127 V CB 0.326 32.214 31.823 0.108 0.000 1.019 127 V HN 0.460 nan 8.190 nan 0.000 0.468 128 L N 8.284 129.501 121.223 -0.010 0.000 2.272 128 L HA 0.507 4.848 4.340 0.002 0.000 0.289 128 L C -2.261 174.578 176.870 -0.052 0.000 1.032 128 L CA -2.658 52.164 54.840 -0.030 0.000 0.810 128 L CB 1.093 43.133 42.059 -0.031 0.000 1.205 128 L HN 0.355 nan 8.230 nan 0.000 0.422 129 P HA 0.106 nan 4.420 nan 0.000 0.253 129 P C 0.784 178.043 177.300 -0.069 0.000 1.159 129 P CA 1.035 64.095 63.100 -0.067 0.000 0.779 129 P CB 0.346 32.011 31.700 -0.058 0.000 0.745 130 G N 1.653 110.400 108.800 -0.089 0.000 2.168 130 G HA2 -0.160 3.801 3.960 0.002 0.000 0.197 130 G HA3 -0.160 3.801 3.960 0.002 0.000 0.197 130 G C -0.083 174.775 174.900 -0.070 0.000 0.997 130 G CA -0.161 44.896 45.100 -0.071 0.000 0.658 130 G HN 0.574 nan 8.290 nan 0.000 0.513 131 E N -0.894 119.249 120.200 -0.095 0.000 2.390 131 E HA 0.666 5.017 4.350 0.002 0.000 0.277 131 E C -0.871 175.668 176.600 -0.103 0.000 0.939 131 E CA -0.633 55.722 56.400 -0.074 0.000 0.769 131 E CB 2.314 31.986 29.700 -0.046 0.000 1.251 131 E HN 0.414 nan 8.360 nan 0.000 0.450 132 V N 3.193 123.081 119.914 -0.043 0.000 2.284 132 V HA 0.308 4.429 4.120 0.002 0.000 0.274 132 V C -0.639 175.468 176.094 0.021 0.000 1.023 132 V CA -0.784 61.515 62.300 -0.002 0.000 0.808 132 V CB 1.056 32.941 31.823 0.105 0.000 1.035 132 V HN 0.730 nan 8.190 nan 0.000 0.445 133 S N 3.357 119.056 115.700 -0.002 0.000 2.544 133 S HA 0.191 4.662 4.470 0.002 0.000 0.290 133 S C 0.458 175.065 174.600 0.011 0.000 1.276 133 S CA 0.114 58.313 58.200 -0.002 0.000 1.075 133 S CB 0.245 63.430 63.200 -0.026 0.000 0.849 133 S HN 0.741 nan 8.310 nan 0.000 0.494 134 T N 3.077 117.643 114.554 0.021 0.000 2.963 134 T HA 0.458 4.809 4.350 0.002 0.000 0.328 134 T C -0.053 174.677 174.700 0.051 0.000 1.048 134 T CA -0.646 61.475 62.100 0.035 0.000 1.033 134 T CB 0.693 69.581 68.868 0.033 0.000 1.010 134 T HN 0.589 nan 8.240 nan 0.000 0.469 135 V N 1.843 121.806 119.914 0.082 0.000 2.850 135 V HA 0.797 4.918 4.120 0.002 0.000 0.315 135 V C -0.706 175.510 176.094 0.203 0.000 1.064 135 V CA -1.229 61.145 62.300 0.124 0.000 0.979 135 V CB 1.770 33.663 31.823 0.116 0.000 1.039 135 V HN 0.743 nan 8.190 nan 0.000 0.452 136 R N 2.979 123.592 120.500 0.188 0.000 2.439 136 R HA 0.558 4.899 4.340 0.002 0.000 0.310 136 R C -1.647 174.811 176.300 0.263 0.000 0.955 136 R CA -0.404 55.822 56.100 0.210 0.000 0.853 136 R CB 1.871 32.235 30.300 0.107 0.000 1.171 136 R HN 0.919 nan 8.270 nan 0.000 0.449 137 Y N 0.764 121.190 120.300 0.210 0.000 2.630 137 Y HA 0.459 5.010 4.550 0.002 0.000 0.337 137 Y C -0.738 175.216 175.900 0.090 0.000 1.051 137 Y CA -0.507 57.644 58.100 0.083 0.000 1.121 137 Y CB 2.721 41.175 38.460 -0.011 0.000 1.299 137 Y HN 0.509 nan 8.280 nan 0.000 0.498 138 T N 4.094 118.562 114.554 -0.143 0.000 2.949 138 T HA 0.392 4.743 4.350 0.002 0.000 0.300 138 T C -0.932 173.849 174.700 0.135 0.000 0.988 138 T CA -0.494 61.654 62.100 0.079 0.000 0.993 138 T CB 0.155 68.968 68.868 -0.091 0.000 0.984 138 T HN 0.330 nan 8.240 nan 0.000 0.442 139 F N 1.796 121.927 119.950 0.302 0.000 2.408 139 F HA 0.489 5.017 4.527 0.002 0.000 0.303 139 F C 1.777 177.653 175.800 0.127 0.000 1.268 139 F CA -0.335 57.829 58.000 0.274 0.000 1.218 139 F CB 0.633 39.659 39.000 0.043 0.000 1.283 139 F HN 0.478 nan 8.300 nan 0.000 0.545 140 K N -1.030 119.577 120.400 0.344 0.000 2.563 140 K HA 0.229 4.551 4.320 0.002 0.000 0.189 140 K C -0.574 176.134 176.600 0.181 0.000 1.803 140 K CA -0.179 56.223 56.287 0.191 0.000 1.139 140 K CB 0.933 33.514 32.500 0.136 0.000 1.648 140 K HN 0.436 nan 8.250 nan 0.000 0.583 141 R N 1.090 121.742 120.500 0.255 0.000 2.574 141 R HA 0.357 4.698 4.340 0.002 0.000 0.288 141 R C -2.919 173.512 176.300 0.219 0.000 1.004 141 R CA -1.946 54.278 56.100 0.206 0.000 0.895 141 R CB 1.719 32.136 30.300 0.196 0.000 1.191 141 R HN -0.128 nan 8.270 nan 0.000 0.444 142 P HA 0.367 nan 4.420 nan 0.000 0.272 142 P C 0.048 177.431 177.300 0.138 0.000 1.240 142 P CA 0.009 63.174 63.100 0.110 0.000 0.791 142 P CB 0.950 32.682 31.700 0.054 0.000 0.978 143 G N 0.263 109.140 108.800 0.130 0.000 2.280 143 G HA2 0.015 3.976 3.960 0.002 0.000 0.277 143 G HA3 0.015 3.976 3.960 0.002 0.000 0.277 143 G C -1.556 173.443 174.900 0.165 0.000 1.288 143 G CA -0.710 44.446 45.100 0.093 0.000 1.075 143 G HN 0.475 nan 8.290 nan 0.000 0.480 144 E N -1.062 119.163 120.200 0.043 0.000 2.235 144 E HA 0.745 5.096 4.350 0.002 0.000 0.265 144 E C -1.633 174.894 176.600 -0.122 0.000 0.940 144 E CA -0.558 55.881 56.400 0.065 0.000 0.819 144 E CB 2.026 31.716 29.700 -0.017 0.000 1.206 144 E HN 0.467 nan 8.360 nan 0.000 0.409 145 Y N 0.195 120.453 120.300 -0.069 0.000 2.323 145 Y HA 0.245 4.796 4.550 0.002 0.000 0.322 145 Y C -0.549 175.275 175.900 -0.128 0.000 1.133 145 Y CA -0.734 57.318 58.100 -0.080 0.000 1.093 145 Y CB 1.517 39.956 38.460 -0.035 0.000 1.203 145 Y HN 0.297 nan 8.280 nan 0.000 0.427 146 R N 3.980 124.456 120.500 -0.039 0.000 2.390 146 R HA 0.536 4.877 4.340 0.002 0.000 0.291 146 R C -0.785 175.437 176.300 -0.130 0.000 1.070 146 R CA -0.390 55.673 56.100 -0.062 0.000 1.014 146 R CB 0.566 30.823 30.300 -0.072 0.000 1.007 146 R HN 0.751 nan 8.270 nan 0.000 0.466 147 I N 6.931 127.379 120.570 -0.204 0.000 2.347 147 I HA 0.120 4.291 4.170 0.002 0.000 0.294 147 I C 0.411 176.453 176.117 -0.124 0.000 1.090 147 I CA -0.085 60.937 61.300 -0.464 0.000 1.314 147 I CB 0.429 37.810 38.000 -1.031 0.000 1.423 147 I HN 0.436 nan 8.210 nan 0.000 0.503 148 I N 5.467 126.024 120.570 -0.021 0.000 2.612 148 I HA 0.179 4.350 4.170 0.002 0.000 0.295 148 I C 0.275 176.469 176.117 0.127 0.000 1.011 148 I CA -0.530 60.863 61.300 0.154 0.000 1.326 148 I CB 1.690 39.829 38.000 0.231 0.000 1.427 148 I HN 0.602 nan 8.210 nan 0.000 0.537 149 C N 5.516 124.903 119.300 0.146 0.000 2.264 149 C HA 0.385 4.846 4.460 0.002 0.000 0.322 149 C C 0.317 175.411 174.990 0.173 0.000 1.210 149 C CA -0.871 58.273 59.018 0.211 0.000 1.539 149 C CB -0.952 26.888 27.740 0.166 0.000 2.167 149 C HN 0.837 nan 8.230 nan 0.000 0.463 150 N N 3.424 122.218 118.700 0.157 0.000 3.331 150 N HA 0.346 5.087 4.740 0.002 0.000 0.303 150 N C -0.604 174.959 175.510 0.089 0.000 1.326 150 N CA 0.153 53.288 53.050 0.141 0.000 1.207 150 N CB 0.169 38.677 38.487 0.035 0.000 1.477 150 N HN 0.820 nan 8.380 nan 0.000 0.541 151 Q N 0.727 120.527 119.800 -0.001 0.000 2.536 151 Q HA 0.089 4.430 4.340 0.002 0.000 0.231 151 Q C -1.832 173.986 176.000 -0.304 0.000 0.811 151 Q CA -0.537 55.226 55.803 -0.067 0.000 0.966 151 Q CB -0.063 28.653 28.738 -0.037 0.000 1.512 151 Q HN 0.326 nan 8.270 nan 0.000 0.456 152 Y N 4.213 124.336 120.300 -0.295 0.000 2.629 152 Y HA -0.186 4.365 4.550 0.002 0.000 0.386 152 Y C 1.082 176.832 175.900 -0.251 0.000 1.368 152 Y CA 1.021 58.977 58.100 -0.240 0.000 1.926 152 Y CB -0.515 37.947 38.460 0.003 0.000 1.536 152 Y HN 0.777 nan 8.280 nan 0.000 0.391 153 C N 2.471 121.418 119.300 -0.589 0.000 2.525 153 C HA 0.570 5.031 4.460 0.002 0.000 0.279 153 C C 1.482 176.256 174.990 -0.360 0.000 1.437 153 C CA -0.015 58.704 59.018 -0.498 0.000 1.704 153 C CB -1.721 25.871 27.740 -0.247 0.000 1.672 153 C HN 1.327 nan 8.230 nan 0.000 0.582 154 G N 0.649 108.823 108.800 -1.044 0.000 2.500 154 G HA2 -0.160 3.801 3.960 0.002 0.000 0.209 154 G HA3 -0.160 3.801 3.960 0.002 0.000 0.209 154 G C 0.080 174.838 174.900 -0.236 0.000 1.283 154 G CA -0.117 44.610 45.100 -0.622 0.000 0.960 154 G HN 0.361 nan 8.290 nan 0.000 0.528 155 L N 1.090 122.157 121.223 -0.260 0.000 2.141 155 L HA 0.129 4.470 4.340 0.002 0.000 0.209 155 L C 2.951 179.471 176.870 -0.584 0.000 1.094 155 L CA 1.695 56.357 54.840 -0.296 0.000 0.763 155 L CB -0.534 41.433 42.059 -0.153 0.000 0.908 155 L HN 0.808 nan 8.230 nan 0.000 0.437 156 G N -1.881 106.043 108.800 -1.461 0.000 2.956 156 G HA2 -0.207 3.754 3.960 0.002 0.000 0.207 156 G HA3 -0.207 3.754 3.960 0.002 0.000 0.207 156 G C 1.187 175.649 174.900 -0.730 0.000 1.162 156 G CA -0.035 44.367 45.100 -1.162 0.000 0.796 156 G HN 0.310 nan 8.290 nan 0.000 0.527 157 H N 2.236 120.911 119.070 -0.658 0.000 2.261 157 H HA -0.217 4.340 4.556 0.002 0.000 0.290 157 H C 2.252 177.483 175.328 -0.162 0.000 1.081 157 H CA 2.061 58.012 56.048 -0.161 0.000 1.196 157 H CB -0.265 29.504 29.762 0.011 0.000 1.350 157 H HN 0.480 nan 8.280 nan 0.000 0.498 158 Q N 0.799 120.533 119.800 -0.110 0.000 2.408 158 Q HA -0.027 4.314 4.340 0.002 0.000 0.214 158 Q C -0.168 175.751 176.000 -0.135 0.000 0.957 158 Q CA 0.705 56.359 55.803 -0.247 0.000 0.965 158 Q CB -0.988 27.614 28.738 -0.227 0.000 0.991 158 Q HN 0.585 nan 8.270 nan 0.000 0.505 159 N N 0.183 118.817 118.700 -0.109 0.000 2.377 159 N HA 0.229 4.970 4.740 0.002 0.000 0.259 159 N C -0.875 174.628 175.510 -0.013 0.000 1.332 159 N CA -0.115 52.942 53.050 0.012 0.000 0.877 159 N CB 0.600 39.111 38.487 0.041 0.000 1.299 159 N HN 0.184 nan 8.380 nan 0.000 0.501 160 M N 1.213 120.681 119.600 -0.219 0.000 2.561 160 M HA 0.453 4.934 4.480 0.002 0.000 0.266 160 M C -1.763 174.398 176.300 -0.232 0.000 1.080 160 M CA -0.350 54.861 55.300 -0.148 0.000 0.993 160 M CB -0.133 32.444 32.600 -0.039 0.000 1.303 160 M HN -0.157 nan 8.290 nan 0.000 0.462 161 F N 0.477 120.542 119.950 0.192 0.000 2.631 161 F HA 1.012 5.541 4.527 0.002 0.000 0.350 161 F C 0.903 176.873 175.800 0.284 0.000 1.080 161 F CA -0.496 57.640 58.000 0.227 0.000 1.026 161 F CB 1.512 40.566 39.000 0.090 0.000 1.347 161 F HN 0.442 nan 8.300 nan 0.000 0.501 162 G N -0.813 108.178 108.800 0.318 0.000 2.782 162 G HA2 0.628 4.589 3.960 0.002 0.000 0.304 162 G HA3 0.628 4.589 3.960 0.002 0.000 0.304 162 G C -1.802 173.117 174.900 0.031 0.000 1.315 162 G CA -0.713 44.483 45.100 0.160 0.000 0.791 162 G HN 0.533 nan 8.290 nan 0.000 0.519 163 T N -0.201 114.354 114.554 0.001 0.000 2.900 163 T HA 0.675 5.027 4.350 0.002 0.000 0.303 163 T C -1.058 173.634 174.700 -0.014 0.000 1.142 163 T CA -0.234 61.862 62.100 -0.007 0.000 1.007 163 T CB 1.826 70.705 68.868 0.018 0.000 1.156 163 T HN 0.499 nan 8.240 nan 0.000 0.490 164 I N 1.762 122.327 120.570 -0.009 0.000 2.548 164 I HA 0.406 4.577 4.170 0.002 0.000 0.287 164 I C -0.632 175.462 176.117 -0.039 0.000 1.103 164 I CA -1.173 60.098 61.300 -0.049 0.000 1.049 164 I CB 2.136 40.067 38.000 -0.116 0.000 1.232 164 I HN 0.409 nan 8.210 nan 0.000 0.429 165 V N 4.608 124.480 119.914 -0.071 0.000 2.439 165 V HA 0.507 4.628 4.120 0.002 0.000 0.282 165 V C 0.216 176.217 176.094 -0.155 0.000 1.039 165 V CA -0.829 61.445 62.300 -0.044 0.000 0.913 165 V CB 1.308 33.107 31.823 -0.040 0.000 0.983 165 V HN 0.475 nan 8.190 nan 0.000 0.460 166 V N 1.923 121.768 119.914 -0.114 0.000 2.259 166 V HA 0.440 4.561 4.120 0.002 0.000 0.267 166 V C 0.256 176.302 176.094 -0.080 0.000 1.051 166 V CA -1.105 61.072 62.300 -0.205 0.000 0.830 166 V CB -0.438 31.186 31.823 -0.333 0.000 1.080 166 V HN 0.995 nan 8.190 nan 0.000 0.467 167 K N 1.845 122.187 120.400 -0.096 0.000 2.472 167 K HA 0.206 4.527 4.320 0.002 0.000 0.280 167 K C 0.385 176.965 176.600 -0.033 0.000 1.028 167 K CA -0.027 56.228 56.287 -0.054 0.000 1.045 167 K CB 0.446 32.910 32.500 -0.060 0.000 0.902 167 K HN 0.708 nan 8.250 nan 0.000 0.478 168 E N 0.000 120.195 120.200 -0.008 0.000 2.725 168 E HA 0.000 4.351 4.350 0.002 0.000 0.291 168 E CA 0.000 56.402 56.400 0.003 0.000 0.976 168 E CB 0.000 29.701 29.700 0.003 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440