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 3eh5_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQHKAHKAIL 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 0.000 176.341 176.300 0.068 0.000 2.045 3 D CA 0.000 54.035 54.000 0.059 0.000 0.868 3 D CB 0.000 40.824 40.800 0.039 0.000 0.688 4 Q N 1.505 121.350 119.800 0.076 0.000 2.393 4 Q HA -0.308 4.034 4.340 0.002 0.000 0.181 4 Q C -0.557 175.527 176.000 0.140 0.000 0.594 4 Q CA 1.793 57.647 55.803 0.086 0.000 1.339 4 Q CB -1.405 27.374 28.738 0.069 0.000 1.164 4 Q HN 0.659 nan 8.270 nan 0.000 0.974 5 H N -0.792 118.310 119.070 0.053 0.000 3.329 5 H HA 0.244 4.801 4.556 0.002 0.000 0.234 5 H C 1.534 176.914 175.328 0.087 0.000 0.957 5 H CA 0.533 56.617 56.048 0.060 0.000 1.066 5 H CB 0.354 30.126 29.762 0.017 0.000 1.435 5 H HN 0.233 nan 8.280 nan 0.000 0.513 6 K N 0.900 121.410 120.400 0.183 0.000 2.097 6 K HA -0.006 4.316 4.320 0.002 0.000 0.206 6 K C 2.002 178.659 176.600 0.096 0.000 1.049 6 K CA 1.379 57.740 56.287 0.123 0.000 0.933 6 K CB -0.143 32.411 32.500 0.090 0.000 0.717 6 K HN 0.208 nan 8.250 nan 0.000 0.442 7 A N 1.195 124.065 122.820 0.084 0.000 1.873 7 A HA -0.284 4.038 4.320 0.002 0.000 0.218 7 A C 2.084 179.698 177.584 0.051 0.000 1.193 7 A CA 2.131 54.201 52.037 0.055 0.000 0.629 7 A CB -1.285 17.741 19.000 0.043 0.000 0.826 7 A HN 0.706 nan 8.150 nan 0.000 0.447 8 H N -0.285 118.758 119.070 -0.045 0.000 2.265 8 H HA -0.153 4.404 4.556 0.002 0.000 0.295 8 H C 2.072 177.383 175.328 -0.028 0.000 1.084 8 H CA 2.345 58.344 56.048 -0.081 0.000 1.261 8 H CB 0.052 29.674 29.762 -0.235 0.000 1.360 8 H HN 0.245 nan 8.280 nan 0.000 0.487 9 K N 0.767 121.248 120.400 0.136 0.000 2.044 9 K HA -0.153 4.169 4.320 0.002 0.000 0.210 9 K C 2.155 178.791 176.600 0.060 0.000 1.049 9 K CA 1.176 57.527 56.287 0.107 0.000 0.927 9 K CB -1.055 31.512 32.500 0.110 0.000 0.713 9 K HN 0.449 nan 8.250 nan 0.000 0.443 10 A N 1.443 124.310 122.820 0.079 0.000 2.037 10 A HA -0.162 4.160 4.320 0.002 0.000 0.200 10 A C 2.107 179.808 177.584 0.195 0.000 1.230 10 A CA 1.775 53.895 52.037 0.139 0.000 0.695 10 A CB -1.135 17.979 19.000 0.191 0.000 0.883 10 A HN 0.228 nan 8.150 nan 0.000 0.502 11 I N -0.866 119.828 120.570 0.205 0.000 2.705 11 I HA -0.401 3.770 4.170 0.002 0.000 0.229 11 I C 2.429 178.583 176.117 0.063 0.000 0.887 11 I CA 2.307 63.673 61.300 0.110 0.000 1.226 11 I CB -0.635 37.330 38.000 -0.058 0.000 0.945 11 I HN 0.540 nan 8.210 nan 0.000 0.391 12 L N 0.355 121.530 121.223 -0.079 0.000 2.362 12 L HA -0.087 4.254 4.340 0.002 0.000 0.219 12 L C 2.447 179.323 176.870 0.010 0.000 1.134 12 L CA 1.529 56.328 54.840 -0.069 0.000 0.807 12 L CB -0.257 41.708 42.059 -0.158 0.000 0.927 12 L HN 0.268 nan 8.230 nan 0.000 0.447 13 A N -1.361 121.467 122.820 0.012 0.000 2.016 13 A HA -0.145 4.177 4.320 0.002 0.000 0.217 13 A C 1.867 179.405 177.584 -0.076 0.000 1.162 13 A CA 1.147 53.152 52.037 -0.053 0.000 0.662 13 A CB -0.676 18.246 19.000 -0.129 0.000 0.812 13 A HN 0.531 nan 8.150 nan 0.000 0.450 14 Y N -0.643 119.665 120.300 0.013 0.000 2.206 14 Y HA -0.095 4.456 4.550 0.002 0.000 0.292 14 Y C 2.467 178.427 175.900 0.100 0.000 1.123 14 Y CA 1.448 59.571 58.100 0.038 0.000 1.142 14 Y CB -0.228 38.230 38.460 -0.003 0.000 1.006 14 Y HN 0.319 nan 8.280 nan 0.000 0.518 15 E N 0.748 121.098 120.200 0.250 0.000 2.136 15 E HA -0.283 4.069 4.350 0.002 0.000 0.208 15 E C 1.963 178.672 176.600 0.181 0.000 1.035 15 E CA 1.958 58.483 56.400 0.208 0.000 0.838 15 E CB -0.097 29.670 29.700 0.113 0.000 0.748 15 E HN 0.294 nan 8.360 nan 0.000 0.459 16 K N -1.500 118.967 120.400 0.111 0.000 2.025 16 K HA -0.056 4.266 4.320 0.002 0.000 0.207 16 K C 2.150 178.802 176.600 0.086 0.000 1.049 16 K CA 1.126 57.454 56.287 0.069 0.000 0.933 16 K CB -0.372 32.142 32.500 0.024 0.000 0.714 16 K HN 0.272 nan 8.250 nan 0.000 0.438 17 G N 0.549 109.408 108.800 0.098 0.000 2.408 17 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 17 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 17 G C 1.231 176.289 174.900 0.263 0.000 1.150 17 G CA 0.262 45.436 45.100 0.124 0.000 0.776 17 G HN 0.500 nan 8.290 nan 0.000 0.542 18 W N 1.005 122.370 121.300 0.108 0.000 2.388 18 W HA 0.009 4.670 4.660 0.001 0.000 0.294 18 W C 2.033 178.643 176.519 0.152 0.000 1.212 18 W CA 0.799 58.232 57.345 0.147 0.000 1.271 18 W CB -0.004 29.529 29.460 0.121 0.000 1.126 18 W HN 0.211 nan 8.180 nan 0.000 0.535 19 L N 1.331 122.570 121.223 0.026 0.000 2.156 19 L HA -0.030 4.311 4.340 0.002 0.000 0.208 19 L C 2.434 179.246 176.870 -0.096 0.000 1.095 19 L CA 1.931 56.688 54.840 -0.140 0.000 0.770 19 L CB -0.742 41.291 42.059 -0.043 0.000 0.914 19 L HN -0.059 nan 8.230 nan 0.000 0.439 20 A N 0.156 122.979 122.820 0.005 0.000 1.832 20 A HA -0.236 4.085 4.320 0.002 0.000 0.214 20 A C 2.131 179.727 177.584 0.019 0.000 1.200 20 A CA 1.589 53.633 52.037 0.011 0.000 0.610 20 A CB -1.292 17.734 19.000 0.043 0.000 0.842 20 A HN 0.526 nan 8.150 nan 0.000 0.444 21 F N 1.497 121.414 119.950 -0.054 0.000 2.111 21 F HA -0.259 4.269 4.527 0.002 0.000 0.300 21 F C 2.635 178.332 175.800 -0.172 0.000 1.088 21 F CA 1.917 59.882 58.000 -0.058 0.000 1.243 21 F CB -0.487 38.550 39.000 0.062 0.000 0.996 21 F HN 0.203 nan 8.300 nan 0.000 0.483 22 S N 0.168 115.676 115.700 -0.320 0.000 2.356 22 S HA -0.172 4.300 4.470 0.002 0.000 0.223 22 S C 1.911 176.302 174.600 -0.349 0.000 1.032 22 S CA 1.301 59.189 58.200 -0.521 0.000 1.005 22 S CB -0.606 62.147 63.200 -0.745 0.000 0.867 22 S HN 0.281 nan 8.310 nan 0.000 0.449 23 L N 1.564 122.664 121.223 -0.205 0.000 2.012 23 L HA -0.131 4.211 4.340 0.002 0.000 0.210 23 L C 2.492 179.364 176.870 0.002 0.000 1.073 23 L CA 1.797 56.619 54.840 -0.030 0.000 0.748 23 L CB -1.035 41.032 42.059 0.014 0.000 0.891 23 L HN 0.291 nan 8.230 nan 0.000 0.431 24 A N -0.971 121.754 122.820 -0.158 0.000 1.849 24 A HA -0.339 3.982 4.320 0.002 0.000 0.217 24 A C 2.393 179.796 177.584 -0.301 0.000 1.202 24 A CA 2.426 54.340 52.037 -0.204 0.000 0.629 24 A CB -0.817 18.038 19.000 -0.242 0.000 0.834 24 A HN 0.473 nan 8.150 nan 0.000 0.447 25 M N -1.286 117.970 119.600 -0.573 0.000 2.106 25 M HA -0.204 4.278 4.480 0.002 0.000 0.259 25 M C 1.971 177.770 176.300 -0.835 0.000 1.068 25 M CA 1.869 56.713 55.300 -0.760 0.000 1.100 25 M CB -0.299 31.787 32.600 -0.857 0.000 1.351 25 M HN 0.349 nan 8.290 nan 0.000 0.404 26 L N -0.151 120.780 121.223 -0.486 0.000 2.043 26 L HA -0.205 4.136 4.340 0.002 0.000 0.212 26 L C 2.054 178.781 176.870 -0.238 0.000 1.075 26 L CA 2.079 56.739 54.840 -0.300 0.000 0.752 26 L CB -1.079 40.864 42.059 -0.193 0.000 0.891 26 L HN 0.274 nan 8.230 nan 0.000 0.432 27 F N -1.558 118.258 119.950 -0.224 0.000 2.206 27 F HA -0.147 4.382 4.527 0.002 0.000 0.298 27 F C 2.303 178.034 175.800 -0.115 0.000 1.090 27 F CA 0.982 58.903 58.000 -0.132 0.000 1.323 27 F CB -0.505 38.422 39.000 -0.122 0.000 1.028 27 F HN -0.182 nan 8.300 nan 0.000 0.492 28 V N -0.178 119.712 119.914 -0.039 0.000 2.380 28 V HA -0.354 3.767 4.120 0.002 0.000 0.251 28 V C 2.155 178.291 176.094 0.070 0.000 1.063 28 V CA 1.821 64.082 62.300 -0.065 0.000 1.055 28 V CB -0.995 30.697 31.823 -0.218 0.000 0.657 28 V HN 0.313 nan 8.190 nan 0.000 0.455 29 F N -0.486 119.448 119.950 -0.027 0.000 2.113 29 F HA -0.102 4.426 4.527 0.002 0.000 0.297 29 F C 2.391 178.164 175.800 -0.044 0.000 1.103 29 F CA 1.144 59.121 58.000 -0.039 0.000 1.248 29 F CB -0.284 38.678 39.000 -0.063 0.000 0.999 29 F HN 0.079 nan 8.300 nan 0.000 0.475 30 I N 0.544 121.173 120.570 0.098 0.000 2.194 30 I HA -0.366 3.806 4.170 0.002 0.000 0.246 30 I C 2.765 178.923 176.117 0.067 0.000 1.093 30 I CA 1.252 62.558 61.300 0.009 0.000 1.355 30 I CB -0.988 36.928 38.000 -0.140 0.000 1.046 30 I HN 0.118 nan 8.210 nan 0.000 0.413 31 A N 1.370 124.250 122.820 0.099 0.000 1.865 31 A HA -0.188 4.133 4.320 0.002 0.000 0.217 31 A C 2.252 179.912 177.584 0.127 0.000 1.191 31 A CA 1.724 53.824 52.037 0.105 0.000 0.623 31 A CB -0.898 18.154 19.000 0.087 0.000 0.826 31 A HN 0.428 nan 8.150 nan 0.000 0.444 32 L N -0.670 120.645 121.223 0.153 0.000 2.240 32 L HA -0.012 4.330 4.340 0.002 0.000 0.211 32 L C 2.293 179.253 176.870 0.151 0.000 1.106 32 L CA 0.366 55.316 54.840 0.182 0.000 0.793 32 L CB -0.424 41.745 42.059 0.183 0.000 0.927 32 L HN 0.360 nan 8.230 nan 0.000 0.446 33 I N 0.355 120.981 120.570 0.093 0.000 2.099 33 I HA -0.331 3.840 4.170 0.002 0.000 0.239 33 I C 2.905 179.048 176.117 0.043 0.000 1.066 33 I CA 1.320 62.642 61.300 0.037 0.000 1.324 33 I CB -0.661 37.346 38.000 0.012 0.000 1.037 33 I HN 0.222 nan 8.210 nan 0.000 0.401 34 A N 0.614 123.474 122.820 0.067 0.000 1.881 34 A HA -0.362 3.959 4.320 0.002 0.000 0.219 34 A C 2.336 179.984 177.584 0.106 0.000 1.215 34 A CA 2.441 54.521 52.037 0.072 0.000 0.648 34 A CB -1.509 17.541 19.000 0.082 0.000 0.832 34 A HN 0.568 nan 8.150 nan 0.000 0.455 35 Y N 1.820 122.123 120.300 0.005 0.000 2.096 35 Y HA -0.339 4.212 4.550 0.002 0.000 0.276 35 Y C 2.942 178.828 175.900 -0.024 0.000 1.209 35 Y CA 2.731 60.829 58.100 -0.003 0.000 1.137 35 Y CB -1.204 37.258 38.460 0.004 0.000 0.956 35 Y HN 0.535 nan 8.280 nan 0.000 0.506 36 T N -2.250 112.179 114.554 -0.208 0.000 2.867 36 T HA -0.151 4.200 4.350 0.002 0.000 0.268 36 T C 1.772 176.324 174.700 -0.246 0.000 1.057 36 T CA 1.439 63.333 62.100 -0.343 0.000 1.136 36 T CB -0.758 67.988 68.868 -0.204 0.000 0.874 36 T HN 0.203 nan 8.240 nan 0.000 0.466 37 L N 1.313 122.459 121.223 -0.129 0.000 2.275 37 L HA 0.341 4.683 4.340 0.002 0.000 0.215 37 L C 2.902 179.724 176.870 -0.080 0.000 1.119 37 L CA 1.140 55.929 54.840 -0.085 0.000 0.790 37 L CB -1.048 40.987 42.059 -0.039 0.000 0.919 37 L HN 0.449 nan 8.230 nan 0.000 0.443 38 A N -1.175 121.593 122.820 -0.087 0.000 1.975 38 A HA 0.027 4.349 4.320 0.002 0.000 0.215 38 A C 1.546 179.078 177.584 -0.087 0.000 1.170 38 A CA 0.946 52.954 52.037 -0.049 0.000 0.656 38 A CB -0.771 18.243 19.000 0.024 0.000 0.821 38 A HN 0.430 nan 8.150 nan 0.000 0.449 39 T N -2.106 112.318 114.554 -0.217 0.000 2.698 39 T HA 0.110 4.462 4.350 0.002 0.000 0.295 39 T C 1.330 175.903 174.700 -0.212 0.000 1.007 39 T CA 0.481 62.429 62.100 -0.253 0.000 0.980 39 T CB -0.054 68.498 68.868 -0.527 0.000 1.036 39 T HN 0.577 nan 8.240 nan 0.000 0.526 40 H N -0.429 118.579 119.070 -0.102 0.000 2.387 40 H HA -0.098 4.460 4.556 0.002 0.000 0.299 40 H C 2.086 177.356 175.328 -0.096 0.000 1.090 40 H CA 1.884 57.876 56.048 -0.093 0.000 1.332 40 H CB -1.612 28.088 29.762 -0.103 0.000 1.386 40 H HN 0.829 nan 8.280 nan 0.000 0.516 41 T N -0.400 113.789 114.554 -0.608 0.000 2.778 41 T HA -0.118 4.233 4.350 0.002 0.000 0.269 41 T C 2.231 176.844 174.700 -0.145 0.000 1.050 41 T CA 1.474 63.385 62.100 -0.316 0.000 1.137 41 T CB -0.813 67.822 68.868 -0.388 0.000 0.860 41 T HN 0.520 nan 8.240 nan 0.000 0.468 42 A N 1.289 124.014 122.820 -0.157 0.000 2.234 42 A HA 0.273 4.594 4.320 0.002 0.000 0.216 42 A C 2.545 180.113 177.584 -0.026 0.000 1.167 42 A CA 1.252 53.239 52.037 -0.083 0.000 0.698 42 A CB -1.486 17.463 19.000 -0.085 0.000 0.779 42 A HN 0.673 nan 8.150 nan 0.000 0.475 43 G N -0.005 108.793 108.800 -0.003 0.000 2.432 43 G HA2 -0.130 3.831 3.960 0.002 0.000 0.219 43 G HA3 -0.130 3.831 3.960 0.002 0.000 0.219 43 G C 1.430 176.376 174.900 0.075 0.000 1.135 43 G CA 1.381 46.505 45.100 0.041 0.000 0.767 43 G HN 0.916 nan 8.290 nan 0.000 0.550 44 V N -0.587 119.376 119.914 0.082 0.000 3.078 44 V HA 0.198 4.319 4.120 0.002 0.000 0.265 44 V C 1.338 177.457 176.094 0.041 0.000 1.122 44 V CA 0.076 62.423 62.300 0.078 0.000 1.141 44 V CB -0.820 31.041 31.823 0.063 0.000 0.735 44 V HN 0.270 nan 8.190 nan 0.000 0.498 45 I N 2.460 123.044 120.570 0.024 0.000 2.517 45 I HA 0.254 4.426 4.170 0.002 0.000 0.285 45 I C -1.922 174.208 176.117 0.021 0.000 1.106 45 I CA -1.652 59.655 61.300 0.012 0.000 1.402 45 I CB 0.134 38.133 38.000 -0.002 0.000 1.399 45 I HN 0.103 nan 8.210 nan 0.000 0.535 46 P HA -0.032 nan 4.420 nan 0.000 0.266 46 P C -0.364 176.948 177.300 0.020 0.000 1.186 46 P CA -0.077 63.036 63.100 0.023 0.000 0.767 46 P CB 0.486 32.196 31.700 0.016 0.000 0.820 47 A N 3.083 125.918 122.820 0.025 0.000 2.462 47 A HA 0.382 4.703 4.320 0.002 0.000 0.243 47 A C 1.879 179.473 177.584 0.017 0.000 1.076 47 A CA 0.387 52.437 52.037 0.022 0.000 0.773 47 A CB -0.403 18.614 19.000 0.028 0.000 1.010 47 A HN 0.690 nan 8.150 nan 0.000 0.493 48 G N 1.665 110.474 108.800 0.014 0.000 2.553 48 G HA2 -0.186 3.776 3.960 0.002 0.000 0.218 48 G HA3 -0.186 3.776 3.960 0.002 0.000 0.218 48 G C 0.843 175.752 174.900 0.015 0.000 1.195 48 G CA 0.788 45.895 45.100 0.012 0.000 0.779 48 G HN 0.751 nan 8.290 nan 0.000 0.577 49 K N 0.525 120.937 120.400 0.019 0.000 2.451 49 K HA 0.158 4.480 4.320 0.002 0.000 0.280 49 K C -0.159 176.456 176.600 0.024 0.000 1.020 49 K CA -0.288 56.012 56.287 0.021 0.000 1.008 49 K CB 0.795 33.310 32.500 0.025 0.000 0.917 49 K HN 0.100 nan 8.250 nan 0.000 0.478 50 L N 4.205 125.440 121.223 0.020 0.000 2.678 50 L HA -0.037 4.304 4.340 0.002 0.000 0.276 50 L C 0.656 177.543 176.870 0.029 0.000 1.142 50 L CA 0.624 55.476 54.840 0.020 0.000 0.961 50 L CB -0.158 41.909 42.059 0.014 0.000 1.291 50 L HN 0.427 nan 8.230 nan 0.000 0.476 51 E N 4.090 124.313 120.200 0.039 0.000 1.993 51 E HA 0.156 4.508 4.350 0.002 0.000 0.271 51 E C -0.324 176.304 176.600 0.046 0.000 1.008 51 E CA -0.794 55.641 56.400 0.059 0.000 0.814 51 E CB 0.636 30.390 29.700 0.091 0.000 1.098 51 E HN 0.318 nan 8.360 nan 0.000 0.407 52 R N 1.306 121.829 120.500 0.037 0.000 2.442 52 R HA 0.163 4.504 4.340 0.002 0.000 0.291 52 R C -0.132 176.186 176.300 0.030 0.000 1.069 52 R CA -0.083 56.030 56.100 0.022 0.000 1.022 52 R CB 0.632 30.942 30.300 0.016 0.000 0.976 52 R HN 0.316 nan 8.270 nan 0.000 0.443 53 V N -1.297 118.616 119.914 -0.001 0.000 3.158 53 V HA 0.587 4.709 4.120 0.002 0.000 0.311 53 V C -0.902 175.176 176.094 -0.028 0.000 1.181 53 V CA -1.016 61.282 62.300 -0.005 0.000 1.054 53 V CB 2.473 34.265 31.823 -0.052 0.000 1.085 53 V HN 0.613 nan 8.190 nan 0.000 0.446 54 D N 2.180 122.567 120.400 -0.020 0.000 2.427 54 D HA 0.475 5.117 4.640 0.002 0.000 0.226 54 D C -1.649 174.626 176.300 -0.042 0.000 1.076 54 D CA -2.058 51.928 54.000 -0.024 0.000 0.849 54 D CB 2.221 43.018 40.800 -0.006 0.000 1.052 54 D HN 0.449 nan 8.370 nan 0.000 0.515 55 P HA -0.140 nan 4.420 nan 0.000 0.218 55 P C 1.152 178.422 177.300 -0.050 0.000 1.149 55 P CA 1.126 64.183 63.100 -0.072 0.000 0.817 55 P CB -0.024 31.636 31.700 -0.067 0.000 0.785 56 T N -2.752 111.780 114.554 -0.036 0.000 2.962 56 T HA -0.090 4.261 4.350 0.002 0.000 0.270 56 T C 1.714 176.401 174.700 -0.021 0.000 1.088 56 T CA 1.852 63.936 62.100 -0.028 0.000 1.127 56 T CB -1.441 67.414 68.868 -0.022 0.000 0.883 56 T HN 0.287 nan 8.240 nan 0.000 0.493 57 T N -1.478 113.068 114.554 -0.013 0.000 3.022 57 T HA 0.248 4.600 4.350 0.002 0.000 0.250 57 T C 1.821 176.531 174.700 0.016 0.000 1.060 57 T CA 0.254 62.354 62.100 0.001 0.000 1.013 57 T CB -0.225 68.649 68.868 0.010 0.000 0.982 57 T HN 0.144 nan 8.240 nan 0.000 0.508 58 V N 3.145 123.064 119.914 0.009 0.000 2.407 58 V HA -0.081 4.040 4.120 0.002 0.000 0.248 58 V C 2.321 178.471 176.094 0.093 0.000 1.055 58 V CA 1.991 64.320 62.300 0.048 0.000 1.049 58 V CB -0.541 31.247 31.823 -0.059 0.000 0.662 58 V HN 0.733 nan 8.190 nan 0.000 0.455 59 R N -0.789 119.730 120.500 0.032 0.000 2.555 59 R HA 0.191 4.533 4.340 0.002 0.000 0.272 59 R C 1.292 177.598 176.300 0.010 0.000 1.089 59 R CA 0.266 56.382 56.100 0.026 0.000 1.126 59 R CB -0.037 30.242 30.300 -0.035 0.000 1.250 59 R HN 0.504 nan 8.270 nan 0.000 0.551 60 Q N 0.306 120.118 119.800 0.020 0.000 2.586 60 Q HA 0.181 4.522 4.340 0.002 0.000 0.243 60 Q C -0.444 175.563 176.000 0.012 0.000 0.846 60 Q CA 0.469 56.276 55.803 0.007 0.000 0.959 60 Q CB 0.936 29.673 28.738 -0.001 0.000 1.227 60 Q HN 0.275 nan 8.270 nan 0.000 0.611 61 E N -0.788 119.428 120.200 0.027 0.000 2.317 61 E HA 0.652 5.003 4.350 0.002 0.000 0.270 61 E C -0.562 176.063 176.600 0.043 0.000 0.885 61 E CA -0.243 56.168 56.400 0.018 0.000 0.760 61 E CB 2.309 32.016 29.700 0.012 0.000 1.227 61 E HN 0.269 nan 8.360 nan 0.000 0.434 62 G N 1.807 110.606 108.800 -0.002 0.000 2.483 62 G HA2 -0.133 3.829 3.960 0.002 0.000 0.521 62 G HA3 -0.133 3.829 3.960 0.002 0.000 0.521 62 G C -2.174 172.618 174.900 -0.180 0.000 1.278 62 G CA -0.563 44.518 45.100 -0.031 0.000 0.965 62 G HN 0.479 nan 8.290 nan 0.000 0.504 63 P HA 0.141 nan 4.420 nan 0.000 0.241 63 P C 0.789 177.654 177.300 -0.726 0.000 1.191 63 P CA 0.842 63.405 63.100 -0.895 0.000 0.771 63 P CB 0.085 30.578 31.700 -2.011 0.000 0.929 64 W N -0.235 120.979 121.300 -0.143 0.000 3.325 64 W HA 0.444 5.106 4.660 0.003 0.000 0.370 64 W C 1.128 177.638 176.519 -0.015 0.000 1.169 64 W CA -0.013 57.330 57.345 -0.003 0.000 1.874 64 W CB -0.225 29.271 29.460 0.060 0.000 1.076 64 W HN 0.022 nan 8.180 nan 0.000 0.684 65 A N -0.293 122.581 122.820 0.090 0.000 2.267 65 A HA 0.055 4.376 4.320 0.002 0.000 0.213 65 A C -0.184 177.412 177.584 0.021 0.000 1.192 65 A CA 0.685 52.752 52.037 0.051 0.000 0.851 65 A CB 0.066 19.077 19.000 0.018 0.000 0.881 65 A HN 0.019 nan 8.150 nan 0.000 0.494 66 D N -1.622 118.785 120.400 0.012 0.000 2.323 66 D HA 0.335 4.977 4.640 0.002 0.000 0.242 66 D C -2.252 174.063 176.300 0.024 0.000 1.347 66 D CA -1.516 52.487 54.000 0.006 0.000 0.988 66 D CB 1.451 42.238 40.800 -0.021 0.000 1.314 66 D HN -0.197 nan 8.370 nan 0.000 0.564 67 P HA -0.271 nan 4.420 nan 0.000 0.220 67 P C 1.181 178.518 177.300 0.062 0.000 1.155 67 P CA 1.992 65.140 63.100 0.079 0.000 0.880 67 P CB 0.243 31.988 31.700 0.075 0.000 0.790 68 A N -0.696 122.147 122.820 0.038 0.000 1.908 68 A HA -0.219 4.102 4.320 0.002 0.000 0.218 68 A C 1.975 179.574 177.584 0.025 0.000 1.181 68 A CA 1.600 53.654 52.037 0.029 0.000 0.627 68 A CB -1.009 18.000 19.000 0.016 0.000 0.818 68 A HN 0.152 nan 8.150 nan 0.000 0.445 69 Q N -0.644 119.162 119.800 0.010 0.000 2.280 69 Q HA 0.379 4.720 4.340 0.002 0.000 0.202 69 Q C 1.767 177.777 176.000 0.018 0.000 0.903 69 Q CA 0.617 56.416 55.803 -0.007 0.000 0.948 69 Q CB -0.513 28.189 28.738 -0.060 0.000 1.058 69 Q HN 0.651 nan 8.270 nan 0.000 0.493 70 A N 0.071 122.930 122.820 0.065 0.000 1.873 70 A HA -0.028 4.293 4.320 0.002 0.000 0.215 70 A C 1.050 178.718 177.584 0.140 0.000 1.186 70 A CA 0.711 52.826 52.037 0.129 0.000 0.616 70 A CB -0.036 19.050 19.000 0.144 0.000 0.823 70 A HN 0.166 nan 8.150 nan 0.000 0.442 71 V N 0.398 120.371 119.914 0.097 0.000 2.432 71 V HA 0.425 4.547 4.120 0.002 0.000 0.271 71 V C -0.274 175.898 176.094 0.130 0.000 1.046 71 V CA -0.066 62.294 62.300 0.100 0.000 0.945 71 V CB 0.931 32.797 31.823 0.071 0.000 0.992 71 V HN 0.275 nan 8.190 nan 0.000 0.471 72 V N 6.179 126.173 119.914 0.133 0.000 2.462 72 V HA 0.374 4.495 4.120 0.002 0.000 0.288 72 V C -0.055 176.031 176.094 -0.014 0.000 1.020 72 V CA -0.495 61.852 62.300 0.079 0.000 0.857 72 V CB 1.528 33.403 31.823 0.086 0.000 1.013 72 V HN 1.027 nan 8.190 nan 0.000 0.431 73 Q N 3.484 123.227 119.800 -0.094 0.000 2.269 73 Q HA 0.085 4.426 4.340 0.002 0.000 0.300 73 Q C 0.451 176.270 176.000 -0.302 0.000 1.070 73 Q CA 1.201 56.742 55.803 -0.437 0.000 0.957 73 Q CB 1.001 29.496 28.738 -0.406 0.000 1.131 73 Q HN 0.874 nan 8.270 nan 0.000 0.377 74 T N 2.058 116.397 114.554 -0.358 0.000 3.087 74 T HA 0.420 4.772 4.350 0.002 0.000 0.283 74 T C -0.513 174.084 174.700 -0.171 0.000 0.956 74 T CA 0.376 62.358 62.100 -0.197 0.000 0.894 74 T CB 0.457 69.239 68.868 -0.143 0.000 1.160 74 T HN 0.776 nan 8.240 nan 0.000 0.532 75 G N 1.039 109.703 108.800 -0.226 0.000 2.547 75 G HA2 0.441 4.402 3.960 0.002 0.000 0.291 75 G HA3 0.441 4.402 3.960 0.002 0.000 0.291 75 G C -2.493 172.300 174.900 -0.178 0.000 1.471 75 G CA -0.802 44.203 45.100 -0.157 0.000 0.798 75 G HN -0.281 nan 8.290 nan 0.000 0.504 76 P HA -0.140 nan 4.420 nan 0.000 0.217 76 P C 0.589 177.863 177.300 -0.044 0.000 1.148 76 P CA 1.277 64.336 63.100 -0.068 0.000 0.828 76 P CB 0.357 32.035 31.700 -0.036 0.000 0.783 77 N N -0.773 117.902 118.700 -0.042 0.000 2.571 77 N HA 0.071 4.813 4.740 0.002 0.000 0.298 77 N C -0.537 174.991 175.510 0.030 0.000 1.671 77 N CA -0.036 53.033 53.050 0.031 0.000 0.900 77 N CB 0.502 39.009 38.487 0.034 0.000 1.365 77 N HN 0.054 nan 8.380 nan 0.000 0.493 78 Q N 0.987 120.712 119.800 -0.126 0.000 2.289 78 Q HA 0.267 4.608 4.340 0.002 0.000 0.270 78 Q C -1.860 173.895 176.000 -0.409 0.000 1.038 78 Q CA -0.461 55.264 55.803 -0.130 0.000 0.812 78 Q CB 2.186 30.842 28.738 -0.136 0.000 1.300 78 Q HN 0.306 nan 8.270 nan 0.000 0.427 79 Y N 0.137 120.391 120.300 -0.076 0.000 2.391 79 Y HA 0.335 4.886 4.550 0.002 0.000 0.341 79 Y C 0.145 175.944 175.900 -0.167 0.000 0.965 79 Y CA -0.789 57.249 58.100 -0.104 0.000 1.067 79 Y CB 2.325 40.725 38.460 -0.099 0.000 1.199 79 Y HN 0.333 nan 8.280 nan 0.000 0.450 80 T N 3.763 118.277 114.554 -0.067 0.000 2.771 80 T HA 0.424 4.776 4.350 0.002 0.000 0.291 80 T C -0.455 174.114 174.700 -0.219 0.000 0.954 80 T CA -0.524 61.457 62.100 -0.199 0.000 1.045 80 T CB 0.443 69.179 68.868 -0.221 0.000 0.917 80 T HN 0.303 nan 8.240 nan 0.000 0.484 81 V N 4.856 124.577 119.914 -0.323 0.000 2.357 81 V HA 0.302 4.423 4.120 0.002 0.000 0.284 81 V C -0.804 175.127 176.094 -0.272 0.000 1.018 81 V CA -1.016 61.157 62.300 -0.212 0.000 0.841 81 V CB 0.470 32.176 31.823 -0.196 0.000 0.991 81 V HN 0.787 nan 8.190 nan 0.000 0.437 82 Y N 3.712 123.971 120.300 -0.068 0.000 2.486 82 Y HA 0.412 4.963 4.550 0.002 0.000 0.348 82 Y C 0.331 176.364 175.900 0.222 0.000 1.000 82 Y CA -0.183 57.845 58.100 -0.120 0.000 1.253 82 Y CB 1.051 39.043 38.460 -0.781 0.000 1.140 82 Y HN 0.379 nan 8.280 nan 0.000 0.526 83 V N 5.854 126.092 119.914 0.540 0.000 2.459 83 V HA 0.311 4.432 4.120 0.002 0.000 0.295 83 V C -0.591 175.815 176.094 0.520 0.000 1.029 83 V CA -0.923 61.654 62.300 0.462 0.000 0.874 83 V CB 1.783 33.769 31.823 0.272 0.000 0.985 83 V HN 0.475 nan 8.190 nan 0.000 0.438 84 L N 4.929 126.441 121.223 0.482 0.000 2.287 84 L HA 0.830 5.171 4.340 0.002 0.000 0.287 84 L C 0.244 177.289 176.870 0.290 0.000 1.022 84 L CA -0.041 54.999 54.840 0.333 0.000 0.814 84 L CB 1.258 43.526 42.059 0.350 0.000 1.217 84 L HN 0.739 nan 8.230 nan 0.000 0.420 85 A N 5.734 128.594 122.820 0.067 0.000 2.271 85 A HA 0.733 5.055 4.320 0.002 0.000 0.317 85 A C -0.975 176.286 177.584 -0.537 0.000 1.245 85 A CA -0.394 51.452 52.037 -0.318 0.000 0.857 85 A CB -0.058 18.865 19.000 -0.128 0.000 1.175 85 A HN 0.666 nan 8.150 nan 0.000 0.512 86 F N -0.138 119.352 119.950 -0.767 0.000 2.650 86 F HA 0.733 5.262 4.527 0.002 0.000 0.320 86 F C 0.501 175.901 175.800 -0.666 0.000 1.091 86 F CA -1.108 56.531 58.000 -0.602 0.000 0.962 86 F CB 1.473 40.294 39.000 -0.298 0.000 1.363 86 F HN 0.539 nan 8.300 nan 0.000 0.482 87 A N 1.449 124.100 122.820 -0.282 0.000 3.288 87 A HA 0.337 4.658 4.320 0.002 0.000 0.278 87 A C -0.571 176.719 177.584 -0.490 0.000 2.092 87 A CA 0.692 52.236 52.037 -0.820 0.000 1.493 87 A CB -2.170 16.308 19.000 -0.870 0.000 0.876 87 A HN 0.864 nan 8.150 nan 0.000 0.587 88 F N -2.450 117.380 119.950 -0.201 0.000 0.581 88 F HA 0.100 4.628 4.527 0.002 0.000 0.182 88 F C 0.782 176.343 175.800 -0.400 0.000 0.778 88 F CA -0.178 57.686 58.000 -0.228 0.000 2.880 88 F CB -0.720 38.253 39.000 -0.044 0.000 3.837 88 F HN 0.724 nan 8.300 nan 0.000 0.193 89 G N -0.526 107.730 108.800 -0.907 0.000 2.588 89 G HA2 0.578 4.540 3.960 0.002 0.000 0.281 89 G HA3 0.578 4.540 3.960 0.002 0.000 0.281 89 G C -2.225 171.660 174.900 -1.691 0.000 1.223 89 G CA -0.587 43.926 45.100 -0.979 0.000 0.871 89 G HN -0.074 nan 8.290 nan 0.000 0.492 90 Y N 0.451 120.515 120.300 -0.393 0.000 2.361 90 Y HA 0.609 5.160 4.550 0.002 0.000 0.337 90 Y C 0.209 176.283 175.900 0.290 0.000 0.965 90 Y CA -0.613 57.458 58.100 -0.049 0.000 1.091 90 Y CB 2.440 40.937 38.460 0.063 0.000 1.182 90 Y HN 0.408 nan 8.280 nan 0.000 0.450 91 Q N 6.096 126.260 119.800 0.607 0.000 2.290 91 Q HA 0.406 4.747 4.340 0.002 0.000 0.259 91 Q C -2.650 173.586 176.000 0.393 0.000 0.941 91 Q CA -2.132 53.946 55.803 0.457 0.000 0.912 91 Q CB 1.941 30.919 28.738 0.400 0.000 1.244 91 Q HN 0.332 nan 8.270 nan 0.000 0.441 92 P HA 0.226 nan 4.420 nan 0.000 0.284 92 P C -1.105 176.341 177.300 0.243 0.000 1.292 92 P CA -0.553 62.691 63.100 0.240 0.000 0.800 92 P CB 0.950 32.755 31.700 0.175 0.000 1.188 93 N N 0.423 119.238 118.700 0.192 0.000 2.549 93 N HA 0.305 5.046 4.740 0.002 0.000 0.290 93 N C -2.568 173.008 175.510 0.111 0.000 1.122 93 N CA -1.360 51.789 53.050 0.164 0.000 0.885 93 N CB 0.852 39.457 38.487 0.196 0.000 1.455 93 N HN 0.280 nan 8.380 nan 0.000 0.521 94 P HA 0.476 nan 4.420 nan 0.000 0.279 94 P C -0.365 176.986 177.300 0.086 0.000 1.276 94 P CA -0.445 62.700 63.100 0.075 0.000 0.801 94 P CB 1.543 33.266 31.700 0.037 0.000 1.127 95 I N 0.707 121.327 120.570 0.084 0.000 2.315 95 I HA 0.170 4.342 4.170 0.002 0.000 0.291 95 I C 0.683 176.808 176.117 0.013 0.000 1.006 95 I CA -0.303 61.050 61.300 0.087 0.000 1.265 95 I CB 0.740 38.847 38.000 0.179 0.000 1.387 95 I HN 0.171 nan 8.210 nan 0.000 0.475 96 E N 6.936 127.127 120.200 -0.015 0.000 2.151 96 E HA 0.556 4.907 4.350 0.002 0.000 0.275 96 E C -1.021 175.505 176.600 -0.124 0.000 0.936 96 E CA -0.580 55.782 56.400 -0.064 0.000 0.777 96 E CB 2.567 32.239 29.700 -0.047 0.000 1.108 96 E HN 0.407 nan 8.360 nan 0.000 0.401 97 V N -0.135 119.674 119.914 -0.176 0.000 2.971 97 V HA 0.568 4.689 4.120 0.002 0.000 0.309 97 V C -2.845 173.111 176.094 -0.231 0.000 1.130 97 V CA -2.786 59.361 62.300 -0.256 0.000 0.964 97 V CB 1.974 33.665 31.823 -0.219 0.000 1.029 97 V HN 0.421 nan 8.190 nan 0.000 0.427 98 P HA 0.191 nan 4.420 nan 0.000 0.275 98 P C -0.766 176.496 177.300 -0.063 0.000 1.227 98 P CA -0.022 62.980 63.100 -0.164 0.000 0.781 98 P CB 0.766 32.351 31.700 -0.191 0.000 0.906 99 Q N 1.457 121.250 119.800 -0.012 0.000 2.332 99 Q HA 0.287 4.628 4.340 0.002 0.000 0.263 99 Q C 0.833 176.863 176.000 0.049 0.000 0.979 99 Q CA 1.086 56.919 55.803 0.050 0.000 0.885 99 Q CB -0.025 28.749 28.738 0.060 0.000 1.218 99 Q HN 0.883 nan 8.270 nan 0.000 0.405 100 G N 2.350 111.191 108.800 0.068 0.000 2.316 100 G HA2 -0.201 3.760 3.960 0.002 0.000 0.203 100 G HA3 -0.201 3.760 3.960 0.002 0.000 0.203 100 G C -0.072 174.851 174.900 0.038 0.000 0.999 100 G CA -0.050 45.073 45.100 0.038 0.000 0.649 100 G HN 0.946 nan 8.290 nan 0.000 0.489 101 A N 0.397 123.261 122.820 0.073 0.000 2.293 101 A HA 0.687 5.008 4.320 0.002 0.000 0.302 101 A C 0.250 177.892 177.584 0.096 0.000 1.119 101 A CA -0.023 52.077 52.037 0.105 0.000 0.823 101 A CB 0.647 19.755 19.000 0.180 0.000 1.097 101 A HN 0.340 nan 8.150 nan 0.000 0.491 102 E N 0.911 121.157 120.200 0.077 0.000 2.257 102 E HA 0.318 4.669 4.350 0.002 0.000 0.278 102 E C -1.214 175.432 176.600 0.077 0.000 1.049 102 E CA -0.015 56.412 56.400 0.046 0.000 0.876 102 E CB 0.282 29.989 29.700 0.012 0.000 1.035 102 E HN 0.445 nan 8.360 nan 0.000 0.419 103 I N 4.149 124.760 120.570 0.068 0.000 2.377 103 I HA 0.132 4.304 4.170 0.002 0.000 0.293 103 I C -0.422 175.641 176.117 -0.091 0.000 0.987 103 I CA -0.557 60.718 61.300 -0.043 0.000 1.185 103 I CB 1.881 39.859 38.000 -0.037 0.000 1.341 103 I HN 0.206 nan 8.210 nan 0.000 0.455 104 V N 7.418 127.215 119.914 -0.196 0.000 2.284 104 V HA 0.328 4.449 4.120 0.002 0.000 0.274 104 V C -0.469 175.507 176.094 -0.197 0.000 1.023 104 V CA -0.536 61.699 62.300 -0.108 0.000 0.808 104 V CB 0.085 31.860 31.823 -0.081 0.000 1.035 104 V HN 0.368 nan 8.190 nan 0.000 0.445 105 F N 4.058 124.004 119.950 -0.008 0.000 2.472 105 F HA 0.363 4.892 4.527 0.002 0.000 0.364 105 F C 1.009 176.735 175.800 -0.122 0.000 1.090 105 F CA -0.148 57.806 58.000 -0.077 0.000 1.188 105 F CB 0.614 39.555 39.000 -0.099 0.000 1.105 105 F HN 0.259 nan 8.300 nan 0.000 0.536 106 K N 6.331 126.721 120.400 -0.017 0.000 2.389 106 K HA 0.539 4.860 4.320 0.002 0.000 0.261 106 K C -0.842 175.948 176.600 0.315 0.000 1.014 106 K CA -0.328 56.001 56.287 0.070 0.000 0.920 106 K CB 1.487 33.931 32.500 -0.093 0.000 1.149 106 K HN 0.498 nan 8.250 nan 0.000 0.444 107 I N 0.754 121.419 120.570 0.158 0.000 2.569 107 I HA 0.472 4.643 4.170 0.002 0.000 0.296 107 I C 0.020 176.086 176.117 -0.085 0.000 1.028 107 I CA -0.773 60.554 61.300 0.045 0.000 1.082 107 I CB 2.036 39.914 38.000 -0.203 0.000 1.264 107 I HN 0.460 nan 8.210 nan 0.000 0.429 108 T N 2.353 116.754 114.554 -0.256 0.000 2.731 108 T HA 0.479 4.830 4.350 0.002 0.000 0.300 108 T C -1.448 173.101 174.700 -0.253 0.000 1.283 108 T CA -0.364 61.524 62.100 -0.354 0.000 1.005 108 T CB 2.172 70.629 68.868 -0.684 0.000 1.420 108 T HN 0.722 nan 8.240 nan 0.000 0.503 109 S N 0.674 116.264 115.700 -0.182 0.000 2.536 109 S HA 0.693 5.164 4.470 0.002 0.000 0.287 109 S C -2.236 172.316 174.600 -0.080 0.000 1.101 109 S CA -1.580 56.576 58.200 -0.074 0.000 0.950 109 S CB 2.034 65.281 63.200 0.079 0.000 1.056 109 S HN 0.545 nan 8.310 nan 0.000 0.481 110 P HA 0.213 nan 4.420 nan 0.000 0.251 110 P C -0.272 177.009 177.300 -0.031 0.000 1.223 110 P CA 0.451 63.522 63.100 -0.049 0.000 0.796 110 P CB 0.185 31.855 31.700 -0.050 0.000 1.068 111 D N -0.263 120.135 120.400 -0.003 0.000 3.054 111 D HA 0.107 4.748 4.640 0.002 0.000 0.209 111 D C 0.575 176.850 176.300 -0.043 0.000 1.527 111 D CA 0.142 54.130 54.000 -0.021 0.000 1.427 111 D CB -0.439 40.344 40.800 -0.029 0.000 1.059 111 D HN -0.016 nan 8.370 nan 0.000 0.243 112 V N -1.193 118.682 119.914 -0.065 0.000 3.113 112 V HA 0.573 4.694 4.120 0.002 0.000 0.316 112 V C 0.178 176.114 176.094 -0.263 0.000 1.125 112 V CA -1.391 60.801 62.300 -0.180 0.000 1.026 112 V CB 1.667 33.337 31.823 -0.256 0.000 1.080 112 V HN 0.263 nan 8.190 nan 0.000 0.444 113 I N 2.872 123.285 120.570 -0.262 0.000 2.710 113 I HA 0.243 4.414 4.170 0.002 0.000 0.286 113 I C 0.457 176.320 176.117 -0.422 0.000 1.181 113 I CA 0.496 61.672 61.300 -0.207 0.000 1.430 113 I CB -0.122 37.804 38.000 -0.124 0.000 1.367 113 I HN 0.690 nan 8.210 nan 0.000 0.577 114 H N 3.447 122.505 119.070 -0.019 0.000 2.855 114 H HA 0.567 5.125 4.556 0.003 0.000 0.363 114 H C -0.016 175.362 175.328 0.083 0.000 1.185 114 H CA -0.791 55.272 56.048 0.025 0.000 1.174 114 H CB 1.941 31.704 29.762 0.002 0.000 1.857 114 H HN 0.673 nan 8.280 nan 0.000 0.565 115 G N -0.046 108.916 108.800 0.270 0.000 2.454 115 G HA2 0.478 4.439 3.960 0.002 0.000 0.329 115 G HA3 0.478 4.439 3.960 0.002 0.000 0.329 115 G C -1.788 173.326 174.900 0.357 0.000 1.177 115 G CA -0.467 44.778 45.100 0.242 0.000 0.951 115 G HN 0.406 nan 8.290 nan 0.000 0.485 116 F N 1.432 121.453 119.950 0.118 0.000 2.902 116 F HA 0.438 4.967 4.527 0.002 0.000 0.368 116 F C -0.827 174.993 175.800 0.033 0.000 1.202 116 F CA -0.772 57.266 58.000 0.063 0.000 1.109 116 F CB 1.147 40.170 39.000 0.038 0.000 1.418 116 F HN 0.592 nan 8.300 nan 0.000 0.527 117 H N 5.326 124.223 119.070 -0.288 0.000 2.609 117 H HA 0.660 5.217 4.556 0.002 0.000 0.344 117 H C -1.657 173.441 175.328 -0.383 0.000 1.040 117 H CA -0.940 54.959 56.048 -0.248 0.000 1.216 117 H CB 2.066 31.761 29.762 -0.111 0.000 1.529 117 H HN 0.371 nan 8.280 nan 0.000 0.519 118 V N 6.033 125.741 119.914 -0.343 0.000 2.294 118 V HA 0.036 4.158 4.120 0.002 0.000 0.272 118 V C 0.186 176.088 176.094 -0.320 0.000 1.027 118 V CA -0.671 61.387 62.300 -0.405 0.000 0.823 118 V CB 0.887 32.478 31.823 -0.387 0.000 1.030 118 V HN 0.859 nan 8.190 nan 0.000 0.457 119 E N 3.658 123.658 120.200 -0.333 0.000 3.311 119 E HA -0.055 4.297 4.350 0.002 0.000 0.264 119 E C 1.308 177.921 176.600 0.022 0.000 0.875 119 E CA 1.191 57.479 56.400 -0.187 0.000 0.969 119 E CB 0.159 29.781 29.700 -0.129 0.000 0.910 119 E HN 1.136 nan 8.360 nan 0.000 0.548 120 G N 2.806 111.615 108.800 0.015 0.000 2.137 120 G HA2 -0.278 3.684 3.960 0.002 0.000 0.237 120 G HA3 -0.278 3.684 3.960 0.002 0.000 0.237 120 G C 0.230 175.215 174.900 0.141 0.000 1.002 120 G CA 0.527 45.697 45.100 0.116 0.000 0.702 120 G HN 0.763 nan 8.290 nan 0.000 0.515 121 T N -3.847 110.718 114.554 0.019 0.000 2.787 121 T HA 0.576 4.927 4.350 0.002 0.000 0.297 121 T C 0.239 174.898 174.700 -0.068 0.000 1.221 121 T CA -0.122 61.905 62.100 -0.121 0.000 1.006 121 T CB 1.211 69.708 68.868 -0.618 0.000 1.328 121 T HN 0.048 nan 8.240 nan 0.000 0.509 122 N N -0.250 118.402 118.700 -0.080 0.000 2.251 122 N HA 0.313 5.055 4.740 0.002 0.000 0.217 122 N C -0.349 175.127 175.510 -0.057 0.000 1.124 122 N CA -0.313 52.731 53.050 -0.011 0.000 0.843 122 N CB -0.114 38.395 38.487 0.036 0.000 1.024 122 N HN 0.523 nan 8.380 nan 0.000 0.501 123 I N 1.337 121.792 120.570 -0.192 0.000 2.662 123 I HA -0.028 4.143 4.170 0.002 0.000 0.285 123 I C 0.216 176.351 176.117 0.030 0.000 1.161 123 I CA 0.482 61.704 61.300 -0.130 0.000 1.415 123 I CB 0.093 37.918 38.000 -0.292 0.000 1.385 123 I HN 0.162 nan 8.210 nan 0.000 0.552 124 N N 6.017 124.731 118.700 0.024 0.000 2.969 124 N HA 0.280 5.021 4.740 0.002 0.000 0.230 124 N C -1.808 173.700 175.510 -0.003 0.000 1.397 124 N CA -0.128 52.892 53.050 -0.049 0.000 0.762 124 N CB 1.494 39.850 38.487 -0.217 0.000 1.495 124 N HN 0.344 nan 8.380 nan 0.000 0.583 125 V N 1.377 121.343 119.914 0.086 0.000 2.876 125 V HA 0.577 4.698 4.120 0.002 0.000 0.312 125 V C -0.870 175.283 176.094 0.098 0.000 1.085 125 V CA -0.573 61.774 62.300 0.079 0.000 0.945 125 V CB 2.143 34.011 31.823 0.076 0.000 1.017 125 V HN 0.306 nan 8.190 nan 0.000 0.428 126 E N 3.962 124.197 120.200 0.058 0.000 2.283 126 E HA 0.409 4.761 4.350 0.002 0.000 0.278 126 E C -1.039 175.595 176.600 0.057 0.000 1.027 126 E CA -0.410 56.026 56.400 0.060 0.000 0.843 126 E CB 2.043 31.758 29.700 0.026 0.000 1.062 126 E HN 0.500 nan 8.360 nan 0.000 0.401 127 V N 4.131 124.095 119.914 0.083 0.000 2.328 127 V HA 0.209 4.331 4.120 0.002 0.000 0.278 127 V C -0.232 175.882 176.094 0.035 0.000 1.021 127 V CA -0.761 61.575 62.300 0.061 0.000 0.838 127 V CB 0.526 32.415 31.823 0.111 0.000 0.999 127 V HN 0.438 nan 8.190 nan 0.000 0.447 128 L N 7.890 129.110 121.223 -0.005 0.000 2.295 128 L HA 0.545 4.887 4.340 0.002 0.000 0.285 128 L C -2.348 174.496 176.870 -0.044 0.000 1.035 128 L CA -1.657 53.168 54.840 -0.024 0.000 0.806 128 L CB 1.382 43.425 42.059 -0.026 0.000 1.214 128 L HN 0.390 nan 8.230 nan 0.000 0.426 129 P HA 0.216 nan 4.420 nan 0.000 0.262 129 P C 0.719 177.981 177.300 -0.063 0.000 1.199 129 P CA 0.524 63.589 63.100 -0.059 0.000 0.763 129 P CB 0.649 32.321 31.700 -0.048 0.000 0.790 130 G N 1.309 110.058 108.800 -0.084 0.000 2.163 130 G HA2 -0.153 3.809 3.960 0.002 0.000 0.213 130 G HA3 -0.153 3.809 3.960 0.002 0.000 0.213 130 G C -0.111 174.752 174.900 -0.062 0.000 0.991 130 G CA 0.029 45.089 45.100 -0.067 0.000 0.653 130 G HN 0.647 nan 8.290 nan 0.000 0.518 131 E N -0.645 119.506 120.200 -0.082 0.000 2.372 131 E HA 0.628 4.979 4.350 0.002 0.000 0.279 131 E C -0.817 175.737 176.600 -0.075 0.000 0.946 131 E CA -0.594 55.773 56.400 -0.054 0.000 0.769 131 E CB 2.043 31.724 29.700 -0.031 0.000 1.230 131 E HN 0.532 nan 8.360 nan 0.000 0.442 132 V N 2.686 122.585 119.914 -0.026 0.000 2.398 132 V HA 0.554 4.675 4.120 0.002 0.000 0.286 132 V C -0.521 175.587 176.094 0.024 0.000 1.026 132 V CA -0.768 61.534 62.300 0.002 0.000 0.868 132 V CB 1.734 33.639 31.823 0.137 0.000 0.982 132 V HN 0.704 nan 8.190 nan 0.000 0.443 133 S N 2.995 118.702 115.700 0.012 0.000 2.429 133 S HA 0.535 5.006 4.470 0.002 0.000 0.302 133 S C 0.054 174.670 174.600 0.027 0.000 1.115 133 S CA -0.516 57.690 58.200 0.010 0.000 1.095 133 S CB 1.097 64.290 63.200 -0.011 0.000 0.987 133 S HN 0.801 nan 8.310 nan 0.000 0.474 134 T N 3.069 117.646 114.554 0.039 0.000 2.864 134 T HA 0.526 4.877 4.350 0.002 0.000 0.310 134 T C 0.078 174.816 174.700 0.062 0.000 1.040 134 T CA -0.637 61.495 62.100 0.053 0.000 0.977 134 T CB 0.519 69.418 68.868 0.051 0.000 0.976 134 T HN 0.520 nan 8.240 nan 0.000 0.459 135 V N 1.624 121.596 119.914 0.097 0.000 3.019 135 V HA 0.841 4.963 4.120 0.002 0.000 0.317 135 V C -0.728 175.494 176.094 0.214 0.000 1.094 135 V CA -1.492 60.888 62.300 0.133 0.000 1.000 135 V CB 2.043 33.941 31.823 0.126 0.000 1.060 135 V HN 0.757 nan 8.190 nan 0.000 0.443 136 R N 0.841 121.465 120.500 0.206 0.000 2.725 136 R HA 0.779 5.121 4.340 0.002 0.000 0.277 136 R C -1.936 174.521 176.300 0.262 0.000 0.987 136 R CA -0.572 55.652 56.100 0.207 0.000 0.901 136 R CB 2.319 32.679 30.300 0.099 0.000 1.207 136 R HN 0.894 nan 8.270 nan 0.000 0.463 137 Y N -0.354 119.983 120.300 0.062 0.000 2.604 137 Y HA 0.316 4.867 4.550 0.002 0.000 0.331 137 Y C -1.542 174.276 175.900 -0.136 0.000 1.158 137 Y CA -0.444 57.607 58.100 -0.082 0.000 1.056 137 Y CB 2.787 41.128 38.460 -0.198 0.000 1.330 137 Y HN 0.568 nan 8.280 nan 0.000 0.457 138 T N 5.057 119.131 114.554 -0.800 0.000 2.890 138 T HA 0.410 4.761 4.350 0.002 0.000 0.295 138 T C -1.352 173.012 174.700 -0.560 0.000 0.993 138 T CA -0.453 61.392 62.100 -0.425 0.000 0.979 138 T CB 0.036 68.715 68.868 -0.315 0.000 0.967 138 T HN 0.318 nan 8.240 nan 0.000 0.441 139 F N 2.544 122.478 119.950 -0.028 0.000 2.466 139 F HA 0.328 4.857 4.527 0.002 0.000 0.363 139 F C 1.623 177.429 175.800 0.011 0.000 1.109 139 F CA -0.751 57.278 58.000 0.049 0.000 1.161 139 F CB 0.602 39.613 39.000 0.018 0.000 1.117 139 F HN 0.432 nan 8.300 nan 0.000 0.539 140 K N 2.256 122.735 120.400 0.131 0.000 2.504 140 K HA 0.007 4.329 4.320 0.002 0.000 0.195 140 K C 0.433 177.112 176.600 0.132 0.000 1.036 140 K CA 0.406 56.743 56.287 0.083 0.000 0.984 140 K CB 0.224 32.744 32.500 0.033 0.000 0.788 140 K HN 0.505 nan 8.250 nan 0.000 0.488 141 R N -0.137 120.494 120.500 0.218 0.000 2.629 141 R HA 0.307 4.649 4.340 0.002 0.000 0.266 141 R C -3.429 173.018 176.300 0.246 0.000 1.051 141 R CA -1.799 54.415 56.100 0.189 0.000 0.895 141 R CB 0.608 30.995 30.300 0.146 0.000 1.246 141 R HN -0.248 nan 8.270 nan 0.000 0.459 142 P HA 0.579 nan 4.420 nan 0.000 0.276 142 P C -0.111 177.256 177.300 0.112 0.000 1.252 142 P CA 0.164 63.346 63.100 0.138 0.000 0.802 142 P CB 1.314 33.052 31.700 0.064 0.000 1.035 143 G N 0.141 108.992 108.800 0.085 0.000 2.362 143 G HA2 0.096 4.057 3.960 0.002 0.000 0.288 143 G HA3 0.096 4.057 3.960 0.002 0.000 0.288 143 G C -1.800 173.074 174.900 -0.043 0.000 1.305 143 G CA -0.754 44.322 45.100 -0.040 0.000 0.910 143 G HN 0.468 nan 8.290 nan 0.000 0.518 144 E N -0.508 119.596 120.200 -0.159 0.000 2.216 144 E HA 0.585 4.937 4.350 0.002 0.000 0.279 144 E C -1.442 174.992 176.600 -0.277 0.000 0.997 144 E CA -0.336 55.993 56.400 -0.119 0.000 0.817 144 E CB 1.563 31.200 29.700 -0.105 0.000 1.096 144 E HN 0.391 nan 8.360 nan 0.000 0.393 145 Y N 1.084 121.317 120.300 -0.113 0.000 2.350 145 Y HA 0.300 4.851 4.550 0.002 0.000 0.338 145 Y C 0.107 175.920 175.900 -0.146 0.000 0.961 145 Y CA -0.867 57.165 58.100 -0.114 0.000 1.100 145 Y CB 1.533 39.934 38.460 -0.098 0.000 1.179 145 Y HN 0.317 nan 8.280 nan 0.000 0.454 146 R N 4.047 124.524 120.500 -0.038 0.000 2.357 146 R HA 0.545 4.886 4.340 0.002 0.000 0.296 146 R C -1.118 175.102 176.300 -0.135 0.000 1.052 146 R CA -0.368 55.690 56.100 -0.071 0.000 0.988 146 R CB 0.500 30.754 30.300 -0.076 0.000 1.025 146 R HN 0.758 nan 8.270 nan 0.000 0.469 147 I N 6.051 126.498 120.570 -0.204 0.000 2.331 147 I HA 0.249 4.421 4.170 0.002 0.000 0.292 147 I C 0.092 176.109 176.117 -0.166 0.000 0.998 147 I CA -0.635 60.410 61.300 -0.425 0.000 1.267 147 I CB 1.328 38.798 38.000 -0.883 0.000 1.386 147 I HN 0.374 nan 8.210 nan 0.000 0.476 148 I N 5.246 125.722 120.570 -0.156 0.000 2.412 148 I HA 0.176 4.347 4.170 0.002 0.000 0.296 148 I C 0.053 176.126 176.117 -0.073 0.000 0.987 148 I CA -0.580 60.652 61.300 -0.114 0.000 1.180 148 I CB 1.655 39.627 38.000 -0.046 0.000 1.340 148 I HN 0.620 nan 8.210 nan 0.000 0.455 149 C N 7.476 126.711 119.300 -0.109 0.000 2.322 149 C HA 0.300 4.762 4.460 0.002 0.000 0.343 149 C C 1.053 176.087 174.990 0.073 0.000 1.190 149 C CA -0.534 58.529 59.018 0.074 0.000 1.704 149 C CB -1.512 26.281 27.740 0.088 0.000 2.293 149 C HN 0.870 nan 8.230 nan 0.000 0.523 150 N N 3.291 122.092 118.700 0.168 0.000 2.380 150 N HA 0.167 4.909 4.740 0.002 0.000 0.255 150 N C -0.495 175.147 175.510 0.221 0.000 1.158 150 N CA -0.028 53.144 53.050 0.203 0.000 0.878 150 N CB 0.055 38.625 38.487 0.139 0.000 1.138 150 N HN 0.758 nan 8.380 nan 0.000 0.509 151 Q N 0.596 120.550 119.800 0.258 0.000 2.309 151 Q HA 0.248 4.590 4.340 0.002 0.000 0.270 151 Q C -1.563 174.401 176.000 -0.060 0.000 1.023 151 Q CA -0.925 54.933 55.803 0.092 0.000 0.758 151 Q CB 0.669 29.430 28.738 0.038 0.000 1.247 151 Q HN 0.288 nan 8.270 nan 0.000 0.455 152 Y N 3.781 123.814 120.300 -0.445 0.000 2.895 152 Y HA 0.041 4.593 4.550 0.003 0.000 0.334 152 Y C 0.528 176.244 175.900 -0.306 0.000 1.261 152 Y CA 0.876 58.541 58.100 -0.726 0.000 1.560 152 Y CB 0.442 38.608 38.460 -0.491 0.000 1.253 152 Y HN 0.799 nan 8.280 nan 0.000 0.582 153 C N 3.420 122.144 119.300 -0.960 0.000 3.865 153 C HA 0.844 5.306 4.460 0.002 0.000 0.297 153 C C 0.579 175.251 174.990 -0.529 0.000 1.758 153 C CA -0.141 58.472 59.018 -0.674 0.000 1.778 153 C CB -0.633 26.873 27.740 -0.390 0.000 3.158 153 C HN 1.484 nan 8.230 nan 0.000 0.598 154 G N 1.238 109.515 108.800 -0.871 0.000 2.331 154 G HA2 0.063 4.024 3.960 0.002 0.000 0.402 154 G HA3 0.063 4.024 3.960 0.002 0.000 0.402 154 G C -0.271 174.679 174.900 0.084 0.000 1.275 154 G CA -0.292 44.745 45.100 -0.105 0.000 1.003 154 G HN 0.371 nan 8.290 nan 0.000 0.500 155 L N 0.979 122.240 121.223 0.064 0.000 2.554 155 L HA 0.270 4.612 4.340 0.002 0.000 0.226 155 L C 2.590 179.224 176.870 -0.392 0.000 1.137 155 L CA 1.114 55.919 54.840 -0.060 0.000 0.863 155 L CB -0.134 41.924 42.059 -0.001 0.000 0.985 155 L HN 0.730 nan 8.230 nan 0.000 0.451 156 G N -1.661 106.403 108.800 -1.226 0.000 3.088 156 G HA2 -0.165 3.797 3.960 0.002 0.000 0.212 156 G HA3 -0.165 3.797 3.960 0.002 0.000 0.212 156 G C 1.125 175.446 174.900 -0.964 0.000 1.173 156 G CA -0.067 44.084 45.100 -1.583 0.000 0.779 156 G HN 0.331 nan 8.290 nan 0.000 0.540 157 H N 1.875 120.610 119.070 -0.559 0.000 2.251 157 H HA -0.219 4.338 4.556 0.002 0.000 0.294 157 H C 2.622 177.848 175.328 -0.170 0.000 1.078 157 H CA 2.302 58.256 56.048 -0.157 0.000 1.246 157 H CB 0.022 29.803 29.762 0.031 0.000 1.358 157 H HN 0.396 nan 8.280 nan 0.000 0.488 158 Q N 0.255 119.900 119.800 -0.259 0.000 2.515 158 Q HA -0.142 4.200 4.340 0.002 0.000 0.215 158 Q C 0.618 176.460 176.000 -0.262 0.000 0.983 158 Q CA 1.778 57.409 55.803 -0.286 0.000 0.905 158 Q CB -0.537 28.162 28.738 -0.066 0.000 0.961 158 Q HN 0.621 nan 8.270 nan 0.000 0.503 159 N N -0.555 117.988 118.700 -0.261 0.000 2.197 159 N HA 0.212 4.953 4.740 0.002 0.000 0.201 159 N C -0.211 175.226 175.510 -0.123 0.000 1.148 159 N CA -0.158 52.850 53.050 -0.071 0.000 0.883 159 N CB 0.462 38.931 38.487 -0.029 0.000 1.012 159 N HN 0.133 nan 8.380 nan 0.000 0.507 160 M N 1.761 121.160 119.600 -0.336 0.000 2.685 160 M HA 0.205 4.686 4.480 0.002 0.000 0.316 160 M C -1.389 174.693 176.300 -0.364 0.000 1.523 160 M CA 0.361 55.530 55.300 -0.219 0.000 1.472 160 M CB -0.347 32.187 32.600 -0.109 0.000 1.525 160 M HN -0.100 nan 8.290 nan 0.000 0.471 161 F N 1.656 121.667 119.950 0.101 0.000 2.598 161 F HA 0.872 5.401 4.527 0.002 0.000 0.327 161 F C 0.710 176.634 175.800 0.208 0.000 1.057 161 F CA -0.693 57.378 58.000 0.119 0.000 0.957 161 F CB 1.775 40.781 39.000 0.010 0.000 1.278 161 F HN 0.454 nan 8.300 nan 0.000 0.484 162 G N -0.436 108.503 108.800 0.232 0.000 2.818 162 G HA2 0.666 4.627 3.960 0.002 0.000 0.286 162 G HA3 0.666 4.627 3.960 0.002 0.000 0.286 162 G C -1.721 173.169 174.900 -0.016 0.000 1.364 162 G CA -0.795 44.353 45.100 0.080 0.000 0.938 162 G HN 0.502 nan 8.290 nan 0.000 0.490 163 T N 0.239 114.787 114.554 -0.009 0.000 2.861 163 T HA 0.580 4.931 4.350 0.002 0.000 0.287 163 T C -0.630 174.062 174.700 -0.013 0.000 1.003 163 T CA -0.134 61.955 62.100 -0.018 0.000 0.977 163 T CB 1.554 70.425 68.868 0.005 0.000 0.996 163 T HN 0.362 nan 8.240 nan 0.000 0.448 164 I N 2.391 122.953 120.570 -0.014 0.000 2.406 164 I HA 0.442 4.613 4.170 0.002 0.000 0.290 164 I C -0.610 175.501 176.117 -0.011 0.000 0.999 164 I CA -1.047 60.241 61.300 -0.020 0.000 1.124 164 I CB 1.886 39.833 38.000 -0.089 0.000 1.289 164 I HN 0.283 nan 8.210 nan 0.000 0.441 165 V N 7.012 126.905 119.914 -0.036 0.000 2.350 165 V HA 0.263 4.384 4.120 0.002 0.000 0.276 165 V C -0.015 176.024 176.094 -0.092 0.000 1.028 165 V CA -0.739 61.540 62.300 -0.034 0.000 0.860 165 V CB 1.609 33.416 31.823 -0.026 0.000 0.990 165 V HN 0.514 nan 8.190 nan 0.000 0.453 166 V N 4.205 124.073 119.914 -0.076 0.000 2.328 166 V HA 0.548 4.669 4.120 0.002 0.000 0.278 166 V C 0.080 176.149 176.094 -0.041 0.000 1.021 166 V CA -0.764 61.461 62.300 -0.126 0.000 0.838 166 V CB 0.857 32.532 31.823 -0.246 0.000 0.999 166 V HN 0.846 nan 8.190 nan 0.000 0.447 167 K N 4.145 124.509 120.400 -0.060 0.000 2.401 167 K HA 0.211 4.533 4.320 0.002 0.000 0.278 167 K C 0.518 177.107 176.600 -0.018 0.000 1.018 167 K CA 0.117 56.380 56.287 -0.040 0.000 0.981 167 K CB 0.724 33.189 32.500 -0.058 0.000 0.933 167 K HN 0.975 nan 8.250 nan 0.000 0.477 168 E N 0.000 120.196 120.200 -0.007 0.000 2.725 168 E HA 0.000 4.351 4.350 0.002 0.000 0.291 168 E CA 0.000 56.404 56.400 0.006 0.000 0.976 168 E CB 0.000 29.702 29.700 0.003 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440