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 2db4_1_G DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVXT YAILGFVISF DATA SEQUENCE LLVLNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.204 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 M N 1.623 121.316 119.600 0.154 0.000 2.086 2 M HA -0.032 4.452 4.480 0.007 0.000 0.261 2 M C 1.496 177.875 176.300 0.131 0.000 1.067 2 M CA 2.741 58.134 55.300 0.154 0.000 1.116 2 M CB -0.719 31.955 32.600 0.123 0.000 1.348 2 M HN 0.591 nan 8.290 nan 0.000 0.407 3 D N -1.666 118.804 120.400 0.116 0.000 2.149 3 D HA -0.250 4.394 4.640 0.007 0.000 0.198 3 D C 1.941 178.311 176.300 0.118 0.000 0.990 3 D CA 1.355 55.414 54.000 0.098 0.000 0.839 3 D CB -0.226 40.625 40.800 0.085 0.000 0.948 3 D HN 0.526 nan 8.370 nan 0.000 0.460 4 Y N 0.658 120.979 120.300 0.034 0.000 2.163 4 Y HA -0.061 4.493 4.550 0.007 0.000 0.288 4 Y C 1.801 177.719 175.900 0.031 0.000 1.136 4 Y CA 1.382 59.498 58.100 0.026 0.000 1.147 4 Y CB -0.351 38.119 38.460 0.017 0.000 0.987 4 Y HN 0.011 nan 8.280 nan 0.000 0.509 5 L N -0.397 120.767 121.223 -0.098 0.000 2.093 5 L HA -0.194 4.150 4.340 0.007 0.000 0.208 5 L C 2.395 179.214 176.870 -0.085 0.000 1.085 5 L CA 1.305 56.049 54.840 -0.161 0.000 0.755 5 L CB -0.521 41.563 42.059 0.043 0.000 0.904 5 L HN 0.275 nan 8.230 nan 0.000 0.435 6 I N -0.203 120.363 120.570 -0.006 0.000 2.163 6 I HA -0.273 3.901 4.170 0.007 0.000 0.240 6 I C 2.699 178.796 176.117 -0.034 0.000 1.081 6 I CA 2.019 63.322 61.300 0.005 0.000 1.353 6 I CB -0.438 37.579 38.000 0.030 0.000 1.054 6 I HN 0.376 nan 8.210 nan 0.000 0.407 7 T N -2.167 112.360 114.554 -0.045 0.000 2.951 7 T HA -0.076 4.278 4.350 0.007 0.000 0.268 7 T C 1.500 176.149 174.700 -0.085 0.000 1.073 7 T CA 0.670 62.745 62.100 -0.042 0.000 1.134 7 T CB -0.063 68.803 68.868 -0.003 0.000 0.884 7 T HN 0.209 nan 8.240 nan 0.000 0.479 8 Q N 1.025 120.711 119.800 -0.189 0.000 2.204 8 Q HA 0.278 4.622 4.340 0.007 0.000 0.209 8 Q C -0.262 175.625 176.000 -0.188 0.000 0.861 8 Q CA -0.202 55.465 55.803 -0.226 0.000 0.971 8 Q CB -0.231 28.246 28.738 -0.434 0.000 1.095 8 Q HN 0.577 nan 8.270 nan 0.000 0.486 9 N N 0.714 119.338 118.700 -0.127 0.000 2.705 9 N HA -0.178 4.566 4.740 0.007 0.000 0.255 9 N C 0.563 176.020 175.510 -0.088 0.000 1.008 9 N CA 0.878 53.883 53.050 -0.076 0.000 0.742 9 N CB -0.998 37.461 38.487 -0.046 0.000 0.906 9 N HN 0.468 nan 8.380 nan 0.000 0.541 10 G N -1.035 107.688 108.800 -0.128 0.000 3.379 10 G HA2 0.257 4.221 3.960 0.007 0.000 0.253 10 G HA3 0.257 4.221 3.960 0.007 0.000 0.253 10 G C 1.387 176.264 174.900 -0.039 0.000 1.262 10 G CA 0.119 45.142 45.100 -0.129 0.000 0.959 10 G HN 0.503 nan 8.290 nan 0.000 0.524 11 G N 0.876 109.709 108.800 0.055 0.000 2.462 11 G HA2 -0.271 3.693 3.960 0.007 0.000 0.220 11 G HA3 -0.271 3.693 3.960 0.007 0.000 0.220 11 G C 1.586 176.572 174.900 0.143 0.000 1.121 11 G CA 1.179 46.392 45.100 0.188 0.000 0.758 11 G HN 0.467 nan 8.290 nan 0.000 0.559 12 M N 0.886 120.507 119.600 0.035 0.000 2.144 12 M HA -0.087 4.397 4.480 0.007 0.000 0.260 12 M C 2.344 178.621 176.300 -0.039 0.000 1.067 12 M CA 1.374 56.672 55.300 -0.004 0.000 1.095 12 M CB -0.435 32.143 32.600 -0.036 0.000 1.365 12 M HN 0.019 nan 8.290 nan 0.000 0.406 13 V N -0.121 119.711 119.914 -0.136 0.000 2.490 13 V HA -0.256 3.868 4.120 0.007 0.000 0.250 13 V C 2.063 178.009 176.094 -0.247 0.000 1.061 13 V CA 1.906 64.057 62.300 -0.247 0.000 1.064 13 V CB -1.050 30.534 31.823 -0.400 0.000 0.670 13 V HN 0.478 nan 8.190 nan 0.000 0.461 14 F N 0.361 120.343 119.950 0.054 0.000 2.293 14 F HA 0.065 4.596 4.527 0.007 0.000 0.297 14 F C 2.411 178.264 175.800 0.088 0.000 1.089 14 F CA 0.883 58.929 58.000 0.076 0.000 1.377 14 F CB -0.525 38.524 39.000 0.083 0.000 1.051 14 F HN 0.089 nan 8.300 nan 0.000 0.511 15 A N -0.013 122.939 122.820 0.221 0.000 1.930 15 A HA -0.079 4.245 4.320 0.007 0.000 0.217 15 A C 2.269 179.856 177.584 0.005 0.000 1.175 15 A CA 1.511 53.597 52.037 0.082 0.000 0.627 15 A CB -1.056 17.899 19.000 -0.075 0.000 0.815 15 A HN 0.167 nan 8.150 nan 0.000 0.443 16 V N 0.216 120.135 119.914 0.009 0.000 2.358 16 V HA -0.237 3.887 4.120 0.007 0.000 0.246 16 V C 2.530 178.648 176.094 0.039 0.000 1.047 16 V CA 1.795 64.100 62.300 0.007 0.000 1.035 16 V CB -0.747 31.070 31.823 -0.009 0.000 0.658 16 V HN 0.568 nan 8.190 nan 0.000 0.452 17 L N 0.024 121.289 121.223 0.071 0.000 2.079 17 L HA -0.194 4.150 4.340 0.007 0.000 0.210 17 L C 2.739 179.696 176.870 0.145 0.000 1.081 17 L CA 1.541 56.452 54.840 0.118 0.000 0.752 17 L CB -0.801 41.363 42.059 0.174 0.000 0.896 17 L HN 0.393 nan 8.230 nan 0.000 0.433 18 A N -0.070 122.842 122.820 0.153 0.000 1.877 18 A HA -0.251 4.073 4.320 0.007 0.000 0.216 18 A C 2.293 179.942 177.584 0.108 0.000 1.186 18 A CA 1.832 53.962 52.037 0.155 0.000 0.620 18 A CB -0.477 18.630 19.000 0.178 0.000 0.822 18 A HN 0.322 nan 8.150 nan 0.000 0.443 19 M N -0.570 119.063 119.600 0.056 0.000 2.117 19 M HA -0.170 4.314 4.480 0.007 0.000 0.262 19 M C 2.555 178.881 176.300 0.043 0.000 1.065 19 M CA 1.472 56.789 55.300 0.030 0.000 1.114 19 M CB -0.465 32.132 32.600 -0.005 0.000 1.361 19 M HN 0.501 nan 8.290 nan 0.000 0.408 20 A N 0.006 122.855 122.820 0.047 0.000 1.865 20 A HA -0.179 4.145 4.320 0.007 0.000 0.217 20 A C 2.196 179.809 177.584 0.049 0.000 1.191 20 A CA 2.424 54.482 52.037 0.035 0.000 0.623 20 A CB -1.288 17.734 19.000 0.036 0.000 0.826 20 A HN 0.466 nan 8.150 nan 0.000 0.444 21 T N 0.380 115.014 114.554 0.133 0.000 2.652 21 T HA -0.077 4.277 4.350 0.007 0.000 0.267 21 T C 2.239 177.061 174.700 0.203 0.000 1.039 21 T CA 1.896 64.148 62.100 0.253 0.000 1.153 21 T CB -0.597 68.448 68.868 0.296 0.000 0.863 21 T HN 0.636 nan 8.240 nan 0.000 0.428 22 A N 1.321 124.227 122.820 0.142 0.000 1.883 22 A HA -0.172 4.152 4.320 0.007 0.000 0.217 22 A C 2.573 180.226 177.584 0.115 0.000 1.186 22 A CA 2.332 54.447 52.037 0.130 0.000 0.624 22 A CB -1.324 17.757 19.000 0.134 0.000 0.822 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 T N 0.179 114.784 114.554 0.084 0.000 2.701 23 T HA -0.060 4.294 4.350 0.007 0.000 0.263 23 T C 1.862 176.561 174.700 -0.001 0.000 1.040 23 T CA 1.477 63.623 62.100 0.077 0.000 1.147 23 T CB -0.416 68.496 68.868 0.073 0.000 0.865 23 T HN 0.398 nan 8.240 nan 0.000 0.426 24 I N 0.148 120.653 120.570 -0.108 0.000 2.099 24 I HA -0.155 4.019 4.170 0.007 0.000 0.239 24 I C 2.096 178.013 176.117 -0.334 0.000 1.066 24 I CA 1.700 62.820 61.300 -0.300 0.000 1.324 24 I CB -0.402 37.267 38.000 -0.552 0.000 1.037 24 I HN 0.169 nan 8.210 nan 0.000 0.401 25 F N 0.688 120.558 119.950 -0.133 0.000 2.206 25 F HA -0.182 4.349 4.527 0.006 0.000 0.298 25 F C 2.921 178.633 175.800 -0.146 0.000 1.090 25 F CA 1.306 59.176 58.000 -0.216 0.000 1.323 25 F CB -0.638 38.043 39.000 -0.531 0.000 1.028 25 F HN 0.119 nan 8.300 nan 0.000 0.492 26 S N -0.048 115.695 115.700 0.072 0.000 2.368 26 S HA -0.079 4.395 4.470 0.007 0.000 0.224 26 S C 2.368 176.996 174.600 0.047 0.000 1.029 26 S CA 1.057 59.307 58.200 0.084 0.000 0.988 26 S CB -1.366 61.916 63.200 0.137 0.000 0.838 26 S HN 0.336 nan 8.310 nan 0.000 0.462 27 G N 1.929 110.738 108.800 0.015 0.000 2.418 27 G HA2 -0.057 3.907 3.960 0.007 0.000 0.217 27 G HA3 -0.057 3.907 3.960 0.007 0.000 0.217 27 G C 1.429 176.310 174.900 -0.032 0.000 1.158 27 G CA 0.944 46.036 45.100 -0.014 0.000 0.771 27 G HN 0.563 nan 8.290 nan 0.000 0.545 28 I N 1.266 121.806 120.570 -0.050 0.000 2.226 28 I HA -0.101 4.073 4.170 0.007 0.000 0.245 28 I C 3.090 179.192 176.117 -0.026 0.000 1.100 28 I CA 1.015 62.286 61.300 -0.048 0.000 1.374 28 I CB -0.482 37.483 38.000 -0.058 0.000 1.057 28 I HN 0.247 nan 8.210 nan 0.000 0.413 29 G N -0.102 108.691 108.800 -0.012 0.000 2.446 29 G HA2 -0.247 3.717 3.960 0.007 0.000 0.217 29 G HA3 -0.247 3.717 3.960 0.007 0.000 0.217 29 G C 1.780 176.686 174.900 0.009 0.000 1.168 29 G CA 1.052 46.150 45.100 -0.003 0.000 0.771 29 G HN 0.341 nan 8.290 nan 0.000 0.551 30 S N 0.857 116.564 115.700 0.011 0.000 2.368 30 S HA 0.029 4.503 4.470 0.007 0.000 0.224 30 S C 2.813 177.405 174.600 -0.013 0.000 1.029 30 S CA 1.185 59.385 58.200 0.001 0.000 0.988 30 S CB -0.399 62.794 63.200 -0.011 0.000 0.838 30 S HN 0.592 nan 8.310 nan 0.000 0.462 31 A N 1.684 124.491 122.820 -0.021 0.000 1.908 31 A HA -0.166 4.158 4.320 0.007 0.000 0.218 31 A C 2.050 179.624 177.584 -0.016 0.000 1.181 31 A CA 1.597 53.620 52.037 -0.024 0.000 0.627 31 A CB -0.435 18.547 19.000 -0.031 0.000 0.818 31 A HN 0.444 nan 8.150 nan 0.000 0.445 32 K N -1.046 119.347 120.400 -0.013 0.000 2.057 32 K HA -0.064 4.260 4.320 0.007 0.000 0.206 32 K C 2.174 178.775 176.600 0.002 0.000 1.050 32 K CA 1.033 57.316 56.287 -0.006 0.000 0.935 32 K CB -0.385 32.110 32.500 -0.009 0.000 0.715 32 K HN 0.469 nan 8.250 nan 0.000 0.439 33 G N 0.773 109.577 108.800 0.006 0.000 2.394 33 G HA2 -0.181 3.783 3.960 0.007 0.000 0.214 33 G HA3 -0.181 3.783 3.960 0.007 0.000 0.214 33 G C 1.567 176.471 174.900 0.007 0.000 1.176 33 G CA 0.481 45.590 45.100 0.015 0.000 0.786 33 G HN 0.070 nan 8.290 nan 0.000 0.533 34 V N 1.681 121.593 119.914 -0.003 0.000 2.343 34 V HA -0.077 4.047 4.120 0.007 0.000 0.247 34 V C 3.122 179.212 176.094 -0.008 0.000 1.051 34 V CA 1.997 64.290 62.300 -0.012 0.000 1.036 34 V CB -1.019 30.789 31.823 -0.024 0.000 0.654 34 V HN 0.434 nan 8.190 nan 0.000 0.451 35 G N -0.699 108.097 108.800 -0.006 0.000 2.459 35 G HA2 -0.355 3.609 3.960 0.007 0.000 0.217 35 G HA3 -0.355 3.609 3.960 0.007 0.000 0.217 35 G C 1.658 176.560 174.900 0.004 0.000 1.183 35 G CA 1.244 46.343 45.100 -0.002 0.000 0.776 35 G HN 0.446 nan 8.290 nan 0.000 0.552 36 M N 0.638 120.242 119.600 0.007 0.000 2.108 36 M HA -0.100 4.384 4.480 0.007 0.000 0.261 36 M C 2.498 178.805 176.300 0.012 0.000 1.066 36 M CA 2.127 57.434 55.300 0.011 0.000 1.107 36 M CB -0.353 32.256 32.600 0.015 0.000 1.356 36 M HN 0.230 nan 8.290 nan 0.000 0.406 37 T N 0.050 114.610 114.554 0.010 0.000 2.821 37 T HA -0.024 4.330 4.350 0.007 0.000 0.267 37 T C 1.699 176.402 174.700 0.006 0.000 1.046 37 T CA 1.280 63.385 62.100 0.009 0.000 1.139 37 T CB -0.867 68.004 68.868 0.005 0.000 0.871 37 T HN 0.684 nan 8.240 nan 0.000 0.454 38 G N 1.576 110.378 108.800 0.004 0.000 2.440 38 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 38 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 38 G C 1.445 176.357 174.900 0.019 0.000 1.154 38 G CA 0.800 45.905 45.100 0.010 0.000 0.767 38 G HN 0.524 nan 8.290 nan 0.000 0.552 39 E N 0.486 120.696 120.200 0.016 0.000 2.077 39 E HA -0.038 4.316 4.350 0.007 0.000 0.193 39 E C 2.946 179.558 176.600 0.021 0.000 0.989 39 E CA 0.805 57.216 56.400 0.018 0.000 0.800 39 E CB -0.199 29.510 29.700 0.015 0.000 0.746 39 E HN 0.423 nan 8.360 nan 0.000 0.452 40 A N 1.456 124.287 122.820 0.019 0.000 1.898 40 A HA -0.076 4.248 4.320 0.007 0.000 0.216 40 A C 2.384 179.983 177.584 0.025 0.000 1.181 40 A CA 1.587 53.637 52.037 0.021 0.000 0.620 40 A CB -0.579 18.433 19.000 0.020 0.000 0.819 40 A HN 0.287 nan 8.150 nan 0.000 0.442 41 A N -0.137 122.697 122.820 0.024 0.000 1.902 41 A HA 0.183 4.507 4.320 0.007 0.000 0.217 41 A C 2.482 180.100 177.584 0.057 0.000 1.181 41 A CA 1.992 54.048 52.037 0.032 0.000 0.623 41 A CB -0.936 18.073 19.000 0.014 0.000 0.818 41 A HN 1.011 nan 8.150 nan 0.000 0.443 42 A N -0.159 122.693 122.820 0.054 0.000 1.898 42 A HA 0.200 4.524 4.320 0.007 0.000 0.216 42 A C 2.487 180.097 177.584 0.044 0.000 1.181 42 A CA 1.934 54.006 52.037 0.058 0.000 0.620 42 A CB -0.954 18.073 19.000 0.045 0.000 0.819 42 A HN 1.019 nan 8.150 nan 0.000 0.442 43 A N -0.420 122.420 122.820 0.034 0.000 1.902 43 A HA -0.036 4.288 4.320 0.007 0.000 0.217 43 A C 2.125 179.727 177.584 0.031 0.000 1.181 43 A CA 1.715 53.768 52.037 0.028 0.000 0.623 43 A CB -0.604 18.410 19.000 0.023 0.000 0.818 43 A HN 0.717 nan 8.150 nan 0.000 0.443 44 L N -0.167 121.077 121.223 0.036 0.000 2.046 44 L HA -0.103 4.241 4.340 0.007 0.000 0.208 44 L C 2.320 179.218 176.870 0.046 0.000 1.077 44 L CA 2.781 57.644 54.840 0.039 0.000 0.747 44 L CB -1.020 41.063 42.059 0.040 0.000 0.896 44 L HN 0.340 nan 8.230 nan 0.000 0.432 45 T N -1.128 113.463 114.554 0.061 0.000 2.929 45 T HA -0.155 4.199 4.350 0.007 0.000 0.271 45 T C 1.745 176.468 174.700 0.038 0.000 1.085 45 T CA 1.508 63.650 62.100 0.069 0.000 1.125 45 T CB -0.696 68.236 68.868 0.106 0.000 0.874 45 T HN 0.710 nan 8.240 nan 0.000 0.494 46 T N 0.448 115.020 114.554 0.030 0.000 2.929 46 T HA -0.084 4.270 4.350 0.007 0.000 0.271 46 T C 2.092 176.801 174.700 0.015 0.000 1.085 46 T CA 1.502 63.612 62.100 0.017 0.000 1.125 46 T CB -0.296 68.581 68.868 0.015 0.000 0.874 46 T HN 0.515 nan 8.240 nan 0.000 0.494 47 S N -0.099 115.613 115.700 0.020 0.000 2.613 47 S HA 0.254 4.728 4.470 0.007 0.000 0.235 47 S C 0.916 175.528 174.600 0.021 0.000 1.073 47 S CA -0.662 57.548 58.200 0.017 0.000 0.899 47 S CB 0.015 63.225 63.200 0.017 0.000 0.818 47 S HN 0.536 nan 8.310 nan 0.000 0.484 48 Q N 1.884 121.701 119.800 0.029 0.000 2.943 48 Q HA 0.359 4.703 4.340 0.007 0.000 0.327 48 Q C -2.306 173.723 176.000 0.049 0.000 0.937 48 Q CA -1.916 53.908 55.803 0.034 0.000 0.914 48 Q CB 1.739 30.498 28.738 0.034 0.000 1.339 48 Q HN 0.371 nan 8.270 nan 0.000 0.417 49 P HA -0.203 nan 4.420 nan 0.000 0.226 49 P C 0.903 178.250 177.300 0.080 0.000 1.153 49 P CA 1.060 64.192 63.100 0.054 0.000 0.777 49 P CB 0.358 32.061 31.700 0.005 0.000 0.794 50 E N 1.498 121.733 120.200 0.059 0.000 2.472 50 E HA -0.151 4.203 4.350 0.007 0.000 0.200 50 E C 0.918 177.568 176.600 0.083 0.000 1.046 50 E CA 0.878 57.316 56.400 0.062 0.000 0.871 50 E CB -0.494 29.227 29.700 0.036 0.000 0.806 50 E HN 0.288 nan 8.360 nan 0.000 0.533 51 K N 0.057 120.512 120.400 0.092 0.000 2.410 51 K HA 0.112 4.436 4.320 0.007 0.000 0.200 51 K C 1.055 177.713 176.600 0.096 0.000 1.023 51 K CA -0.325 56.006 56.287 0.074 0.000 1.149 51 K CB -0.158 32.371 32.500 0.050 0.000 0.859 51 K HN 0.002 nan 8.250 nan 0.000 0.514 52 F N 1.662 121.610 119.950 -0.003 0.000 2.091 52 F HA -0.184 4.347 4.527 0.007 0.000 0.299 52 F C 2.035 177.831 175.800 -0.007 0.000 1.103 52 F CA 2.049 60.046 58.000 -0.005 0.000 1.228 52 F CB -0.644 38.352 39.000 -0.007 0.000 0.984 52 F HN 0.071 nan 8.300 nan 0.000 0.477 53 G N -0.250 108.476 108.800 -0.123 0.000 2.446 53 G HA2 -0.265 3.699 3.960 0.007 0.000 0.217 53 G HA3 -0.265 3.699 3.960 0.007 0.000 0.217 53 G C 1.515 176.287 174.900 -0.213 0.000 1.168 53 G CA 0.825 45.792 45.100 -0.221 0.000 0.771 53 G HN 0.388 nan 8.290 nan 0.000 0.551 54 Q N 0.306 120.035 119.800 -0.119 0.000 2.119 54 Q HA 0.031 4.375 4.340 0.007 0.000 0.201 54 Q C 2.972 178.905 176.000 -0.112 0.000 0.972 54 Q CA 1.278 57.026 55.803 -0.092 0.000 0.847 54 Q CB -0.501 28.211 28.738 -0.044 0.000 0.903 54 Q HN 0.470 nan 8.270 nan 0.000 0.433 55 A N 0.689 123.429 122.820 -0.134 0.000 1.930 55 A HA -0.143 4.181 4.320 0.007 0.000 0.217 55 A C 2.098 179.570 177.584 -0.187 0.000 1.175 55 A CA 1.082 53.047 52.037 -0.120 0.000 0.627 55 A CB -0.509 18.451 19.000 -0.067 0.000 0.815 55 A HN 0.320 nan 8.150 nan 0.000 0.443 56 L N -0.111 120.897 121.223 -0.359 0.000 2.093 56 L HA -0.036 4.308 4.340 0.007 0.000 0.208 56 L C 2.173 178.916 176.870 -0.211 0.000 1.085 56 L CA 1.519 56.139 54.840 -0.366 0.000 0.755 56 L CB -0.406 41.266 42.059 -0.644 0.000 0.904 56 L HN 0.421 nan 8.230 nan 0.000 0.435 57 I N -1.068 119.393 120.570 -0.183 0.000 2.179 57 I HA -0.344 3.830 4.170 0.007 0.000 0.242 57 I C 2.378 178.446 176.117 -0.082 0.000 1.088 57 I CA 1.425 62.654 61.300 -0.117 0.000 1.357 57 I CB -0.329 37.613 38.000 -0.097 0.000 1.051 57 I HN 0.246 nan 8.210 nan 0.000 0.409 58 L N 0.064 121.244 121.223 -0.072 0.000 2.079 58 L HA -0.277 4.067 4.340 0.007 0.000 0.210 58 L C 2.698 179.546 176.870 -0.037 0.000 1.081 58 L CA 1.449 56.266 54.840 -0.039 0.000 0.752 58 L CB -0.553 41.492 42.059 -0.022 0.000 0.896 58 L HN 0.363 nan 8.230 nan 0.000 0.433 59 Q N 0.122 119.888 119.800 -0.057 0.000 2.170 59 Q HA -0.203 4.141 4.340 0.007 0.000 0.203 59 Q C 2.201 178.174 176.000 -0.045 0.000 0.976 59 Q CA 1.319 57.094 55.803 -0.046 0.000 0.858 59 Q CB 0.035 28.739 28.738 -0.058 0.000 0.907 59 Q HN 0.558 nan 8.270 nan 0.000 0.433 60 L N 0.045 121.232 121.223 -0.060 0.000 2.418 60 L HA -0.108 4.236 4.340 0.007 0.000 0.218 60 L C 2.015 178.856 176.870 -0.049 0.000 1.125 60 L CA -0.193 54.610 54.840 -0.061 0.000 0.835 60 L CB -0.164 41.849 42.059 -0.077 0.000 0.953 60 L HN 0.245 nan 8.230 nan 0.000 0.454 61 L N 0.921 122.124 121.223 -0.034 0.000 2.013 61 L HA -0.147 4.197 4.340 0.007 0.000 0.212 61 L C -0.479 176.389 176.870 -0.002 0.000 1.073 61 L CA 2.230 57.060 54.840 -0.016 0.000 0.753 61 L CB -1.829 40.231 42.059 0.001 0.000 0.890 61 L HN 0.183 nan 8.230 nan 0.000 0.432 62 P HA 0.035 nan 4.420 nan 0.000 0.258 62 P C 1.177 178.475 177.300 -0.002 0.000 1.319 62 P CA 0.757 63.868 63.100 0.018 0.000 0.785 62 P CB -0.375 31.339 31.700 0.023 0.000 1.252 63 G N -0.297 108.484 108.800 -0.032 0.000 2.777 63 G HA2 -0.109 3.855 3.960 0.007 0.000 0.211 63 G HA3 -0.109 3.855 3.960 0.007 0.000 0.211 63 G C 1.306 176.143 174.900 -0.104 0.000 1.149 63 G CA 0.688 45.750 45.100 -0.063 0.000 0.785 63 G HN 0.344 nan 8.290 nan 0.000 0.536 64 T N -1.680 112.803 114.554 -0.119 0.000 3.014 64 T HA -0.006 4.348 4.350 0.007 0.000 0.263 64 T C 2.154 176.705 174.700 -0.249 0.000 1.078 64 T CA 0.966 62.893 62.100 -0.287 0.000 1.135 64 T CB -0.061 68.591 68.868 -0.360 0.000 0.895 64 T HN 0.197 nan 8.240 nan 0.000 0.480 65 Q N 1.653 121.469 119.800 0.027 0.000 2.062 65 Q HA 0.025 4.369 4.340 0.007 0.000 0.209 65 Q C 2.632 178.706 176.000 0.125 0.000 0.996 65 Q CA 2.224 58.135 55.803 0.181 0.000 0.859 65 Q CB -1.155 27.675 28.738 0.153 0.000 0.920 65 Q HN 0.691 nan 8.270 nan 0.000 0.415 66 G N -0.123 108.699 108.800 0.036 0.000 2.432 66 G HA2 -0.203 3.761 3.960 0.007 0.000 0.219 66 G HA3 -0.203 3.761 3.960 0.007 0.000 0.219 66 G C 1.273 176.196 174.900 0.039 0.000 1.135 66 G CA 0.744 45.865 45.100 0.034 0.000 0.767 66 G HN 0.249 nan 8.290 nan 0.000 0.550 67 L N -1.159 120.017 121.223 -0.079 0.000 2.056 67 L HA -0.033 4.311 4.340 0.007 0.000 0.207 67 L C 2.658 179.528 176.870 -0.000 0.000 1.078 67 L CA 0.912 55.685 54.840 -0.111 0.000 0.749 67 L CB -0.602 41.276 42.059 -0.300 0.000 0.901 67 L HN 0.223 nan 8.230 nan 0.000 0.433 68 Y N 0.337 120.640 120.300 0.003 0.000 2.128 68 Y HA -0.235 4.319 4.550 0.006 0.000 0.284 68 Y C 2.691 178.764 175.900 0.290 0.000 1.154 68 Y CA 0.939 59.037 58.100 -0.004 0.000 1.149 68 Y CB -0.818 37.592 38.460 -0.085 0.000 0.976 68 Y HN 0.183 nan 8.280 nan 0.000 0.505 69 G N -0.350 108.686 108.800 0.394 0.000 2.440 69 G HA2 -0.336 3.628 3.960 0.007 0.000 0.218 69 G HA3 -0.336 3.628 3.960 0.007 0.000 0.218 69 G C 1.515 176.594 174.900 0.298 0.000 1.154 69 G CA 0.969 46.258 45.100 0.315 0.000 0.767 69 G HN 0.443 nan 8.290 nan 0.000 0.552 70 F N 1.240 121.271 119.950 0.136 0.000 2.126 70 F HA -0.111 4.420 4.527 0.007 0.000 0.299 70 F C 2.685 178.599 175.800 0.191 0.000 1.096 70 F CA 1.559 59.625 58.000 0.110 0.000 1.255 70 F CB -0.247 38.771 39.000 0.030 0.000 0.997 70 F HN 0.010 nan 8.300 nan 0.000 0.479 71 V N 0.615 120.731 119.914 0.337 0.000 2.343 71 V HA -0.312 3.812 4.120 0.007 0.000 0.247 71 V C 2.461 178.759 176.094 0.340 0.000 1.051 71 V CA 1.512 64.019 62.300 0.344 0.000 1.036 71 V CB -0.665 31.454 31.823 0.494 0.000 0.654 71 V HN 0.321 nan 8.190 nan 0.000 0.451 72 I N 0.671 121.470 120.570 0.382 0.000 2.226 72 I HA -0.225 3.949 4.170 0.007 0.000 0.245 72 I C 2.687 178.871 176.117 0.112 0.000 1.100 72 I CA 2.012 63.456 61.300 0.240 0.000 1.374 72 I CB -1.626 36.523 38.000 0.248 0.000 1.057 72 I HN 0.315 nan 8.210 nan 0.000 0.413 73 A N 0.057 122.921 122.820 0.074 0.000 1.933 73 A HA -0.252 4.072 4.320 0.007 0.000 0.218 73 A C 2.297 179.855 177.584 -0.043 0.000 1.175 73 A CA 1.327 53.359 52.037 -0.008 0.000 0.628 73 A CB -1.020 17.954 19.000 -0.043 0.000 0.814 73 A HN 0.372 nan 8.150 nan 0.000 0.444 74 F N 0.266 120.071 119.950 -0.242 0.000 2.259 74 F HA -0.020 4.511 4.527 0.007 0.000 0.298 74 F C 1.835 177.625 175.800 -0.017 0.000 1.088 74 F CA 1.233 59.120 58.000 -0.189 0.000 1.358 74 F CB -0.128 38.672 39.000 -0.334 0.000 1.040 74 F HN 0.123 nan 8.300 nan 0.000 0.505 75 L N -0.317 120.939 121.223 0.055 0.000 2.093 75 L HA -0.215 4.129 4.340 0.007 0.000 0.208 75 L C 2.322 179.105 176.870 -0.145 0.000 1.085 75 L CA 1.152 55.967 54.840 -0.042 0.000 0.755 75 L CB -0.569 41.463 42.059 -0.045 0.000 0.904 75 L HN 0.150 nan 8.230 nan 0.000 0.435 76 I N -1.223 119.258 120.570 -0.147 0.000 2.252 76 I HA -0.309 3.865 4.170 0.007 0.000 0.245 76 I C 2.442 178.336 176.117 -0.371 0.000 1.102 76 I CA 1.188 62.295 61.300 -0.321 0.000 1.385 76 I CB -0.312 37.500 38.000 -0.312 0.000 1.064 76 I HN 0.123 nan 8.210 nan 0.000 0.414 77 F N 2.501 122.200 119.950 -0.419 0.000 2.065 77 F HA -0.259 4.271 4.527 0.007 0.000 0.298 77 F C 2.293 177.833 175.800 -0.434 0.000 1.112 77 F CA 2.101 59.840 58.000 -0.434 0.000 1.212 77 F CB -0.395 38.307 39.000 -0.496 0.000 0.975 77 F HN 0.065 nan 8.300 nan 0.000 0.476 78 I N -1.880 118.370 120.570 -0.534 0.000 3.176 78 I HA -0.112 4.062 4.170 0.007 0.000 0.275 78 I C 0.992 176.901 176.117 -0.346 0.000 1.298 78 I CA 1.268 62.275 61.300 -0.488 0.000 1.445 78 I CB -0.652 37.136 38.000 -0.353 0.000 1.075 78 I HN 0.136 nan 8.210 nan 0.000 0.482 79 N N 1.448 119.955 118.700 -0.322 0.000 2.214 79 N HA 0.188 4.932 4.740 0.007 0.000 0.214 79 N C 0.772 176.149 175.510 -0.222 0.000 1.132 79 N CA 0.229 53.163 53.050 -0.194 0.000 0.856 79 N CB 1.120 39.579 38.487 -0.048 0.000 1.020 79 N HN 0.442 nan 8.380 nan 0.000 0.509 80 L N -3.252 117.760 121.223 -0.353 0.000 3.014 80 L HA 0.535 4.879 4.340 0.007 0.000 0.263 80 L C 0.971 177.696 176.870 -0.241 0.000 1.207 80 L CA -0.450 54.209 54.840 -0.302 0.000 1.017 80 L CB -0.084 41.742 42.059 -0.390 0.000 1.360 80 L HN -0.209 nan 8.230 nan 0.000 0.560 81 G N 0.381 109.037 108.800 -0.239 0.000 3.316 81 G HA2 0.432 4.396 3.960 0.007 0.000 0.255 81 G HA3 0.432 4.396 3.960 0.007 0.000 0.255 81 G C 0.166 174.998 174.900 -0.112 0.000 0.880 81 G CA 0.562 45.548 45.100 -0.190 0.000 1.956 81 G HN 0.521 nan 8.290 nan 0.000 0.634 82 S N -0.199 115.448 115.700 -0.087 0.000 3.137 82 S HA 0.633 5.107 4.470 0.007 0.000 0.292 82 S C -0.648 173.931 174.600 -0.035 0.000 1.041 82 S CA -0.627 57.544 58.200 -0.047 0.000 0.956 82 S CB 1.645 64.834 63.200 -0.019 0.000 1.360 82 S HN 0.137 nan 8.310 nan 0.000 0.690 83 D N -0.323 120.065 120.400 -0.019 0.000 2.945 83 D HA 0.263 4.907 4.640 0.007 0.000 0.366 83 D C -0.391 175.906 176.300 -0.005 0.000 1.352 83 D CA -0.264 53.725 54.000 -0.018 0.000 0.810 83 D CB -0.345 40.444 40.800 -0.018 0.000 1.170 83 D HN 0.486 nan 8.370 nan 0.000 0.461 84 M N 1.910 121.516 119.600 0.009 0.000 2.284 84 M HA 0.053 4.537 4.480 0.007 0.000 0.351 84 M C 0.314 176.640 176.300 0.043 0.000 1.443 84 M CA 0.126 55.452 55.300 0.043 0.000 1.031 84 M CB 0.479 33.126 32.600 0.079 0.000 1.893 84 M HN 0.265 nan 8.290 nan 0.000 0.456 85 S N 3.488 119.213 115.700 0.042 0.000 2.593 85 S HA 0.161 4.635 4.470 0.007 0.000 0.269 85 S C 0.985 175.631 174.600 0.076 0.000 1.334 85 S CA -1.079 57.144 58.200 0.037 0.000 1.015 85 S CB 1.207 64.414 63.200 0.012 0.000 0.912 85 S HN 0.643 nan 8.310 nan 0.000 0.541 86 V N 1.978 121.940 119.914 0.080 0.000 2.332 86 V HA -0.157 3.967 4.120 0.007 0.000 0.248 86 V C 2.506 178.613 176.094 0.022 0.000 1.055 86 V CA 1.809 64.182 62.300 0.123 0.000 1.038 86 V CB -0.940 30.950 31.823 0.113 0.000 0.651 86 V HN 0.806 nan 8.190 nan 0.000 0.450 87 V N -0.302 119.603 119.914 -0.015 0.000 2.255 87 V HA -0.393 3.731 4.120 0.007 0.000 0.247 87 V C 2.433 178.492 176.094 -0.058 0.000 1.051 87 V CA 2.622 64.889 62.300 -0.054 0.000 1.018 87 V CB -0.682 31.110 31.823 -0.052 0.000 0.641 87 V HN 0.636 nan 8.190 nan 0.000 0.445 88 Q N -0.127 119.655 119.800 -0.031 0.000 2.084 88 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 88 Q C 2.231 178.257 176.000 0.044 0.000 0.978 88 Q CA 1.975 57.740 55.803 -0.063 0.000 0.844 88 Q CB -0.498 28.234 28.738 -0.009 0.000 0.898 88 Q HN 0.662 nan 8.270 nan 0.000 0.426 89 G N 0.958 109.869 108.800 0.186 0.000 2.421 89 G HA2 -0.243 3.721 3.960 0.007 0.000 0.216 89 G HA3 -0.243 3.721 3.960 0.007 0.000 0.216 89 G C 1.354 176.396 174.900 0.236 0.000 1.171 89 G CA 0.861 46.163 45.100 0.337 0.000 0.775 89 G HN 0.333 nan 8.290 nan 0.000 0.543 90 L N 0.460 121.686 121.223 0.006 0.000 2.141 90 L HA -0.059 4.285 4.340 0.007 0.000 0.209 90 L C 2.688 179.528 176.870 -0.050 0.000 1.094 90 L CA 0.640 55.406 54.840 -0.124 0.000 0.763 90 L CB -0.401 41.495 42.059 -0.273 0.000 0.908 90 L HN 0.115 nan 8.230 nan 0.000 0.437 91 N N 0.117 118.766 118.700 -0.085 0.000 2.120 91 N HA -0.170 4.574 4.740 0.007 0.000 0.188 91 N C 1.808 177.244 175.510 -0.123 0.000 1.024 91 N CA 1.492 54.452 53.050 -0.151 0.000 0.852 91 N CB -0.388 37.935 38.487 -0.272 0.000 1.003 91 N HN 0.260 nan 8.380 nan 0.000 0.424 92 F N 0.459 120.413 119.950 0.006 0.000 2.146 92 F HA -0.114 4.417 4.527 0.006 0.000 0.298 92 F C 2.177 178.005 175.800 0.046 0.000 1.096 92 F CA 0.228 58.239 58.000 0.019 0.000 1.275 92 F CB -0.237 38.779 39.000 0.027 0.000 1.008 92 F HN 0.016 nan 8.300 nan 0.000 0.480 93 L N 0.577 121.951 121.223 0.252 0.000 2.012 93 L HA -0.090 4.254 4.340 0.007 0.000 0.210 93 L C 2.440 179.395 176.870 0.142 0.000 1.073 93 L CA 2.229 57.186 54.840 0.195 0.000 0.748 93 L CB -1.469 40.699 42.059 0.182 0.000 0.891 93 L HN 0.102 nan 8.230 nan 0.000 0.431 94 G N -1.257 107.592 108.800 0.083 0.000 2.422 94 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 94 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 94 G C 1.591 176.535 174.900 0.073 0.000 1.146 94 G CA 0.762 45.898 45.100 0.059 0.000 0.769 94 G HN 0.651 nan 8.290 nan 0.000 0.547 95 A N 1.152 124.015 122.820 0.071 0.000 2.019 95 A HA -0.004 4.320 4.320 0.007 0.000 0.219 95 A C 2.664 180.314 177.584 0.110 0.000 1.164 95 A CA 2.391 54.472 52.037 0.073 0.000 0.644 95 A CB -0.513 18.530 19.000 0.071 0.000 0.805 95 A HN 0.738 nan 8.150 nan 0.000 0.449 96 S N -0.508 115.278 115.700 0.143 0.000 2.496 96 S HA 0.081 4.555 4.470 0.007 0.000 0.224 96 S C 1.761 176.455 174.600 0.156 0.000 0.996 96 S CA 0.763 59.053 58.200 0.151 0.000 0.927 96 S CB -0.558 62.739 63.200 0.162 0.000 0.774 96 S HN 0.455 nan 8.310 nan 0.000 0.524 97 L N 1.336 122.666 121.223 0.179 0.000 2.017 97 L HA 0.029 4.373 4.340 0.007 0.000 0.208 97 L C -0.561 176.465 176.870 0.260 0.000 1.073 97 L CA 1.174 56.171 54.840 0.261 0.000 0.745 97 L CB -1.895 40.321 42.059 0.262 0.000 0.894 97 L HN 0.245 nan 8.230 nan 0.000 0.432 98 P HA -0.222 nan 4.420 nan 0.000 0.214 98 P C 1.766 179.179 177.300 0.187 0.000 1.163 98 P CA 1.422 64.628 63.100 0.176 0.000 0.889 98 P CB 0.035 31.808 31.700 0.122 0.000 0.790 99 I N -0.508 120.166 120.570 0.173 0.000 2.315 99 I HA -0.148 4.026 4.170 0.007 0.000 0.248 99 I C 2.030 178.237 176.117 0.150 0.000 1.117 99 I CA 1.090 62.509 61.300 0.199 0.000 1.404 99 I CB -1.297 36.864 38.000 0.269 0.000 1.071 99 I HN -0.172 nan 8.210 nan 0.000 0.419 100 A N 0.084 122.943 122.820 0.064 0.000 1.873 100 A HA -0.239 4.085 4.320 0.007 0.000 0.218 100 A C 2.168 179.588 177.584 -0.275 0.000 1.193 100 A CA 2.368 54.316 52.037 -0.148 0.000 0.629 100 A CB -1.286 17.487 19.000 -0.379 0.000 0.826 100 A HN 0.460 nan 8.150 nan 0.000 0.447 101 F N -0.022 120.022 119.950 0.157 0.000 2.446 101 F HA -0.012 4.519 4.527 0.006 0.000 0.292 101 F C 2.850 178.840 175.800 0.316 0.000 1.096 101 F CA 1.283 59.406 58.000 0.204 0.000 1.438 101 F CB -0.419 38.664 39.000 0.139 0.000 1.107 101 F HN 0.337 nan 8.300 nan 0.000 0.546 102 T N -2.255 112.515 114.554 0.360 0.000 2.867 102 T HA -0.041 4.313 4.350 0.007 0.000 0.268 102 T C 2.310 177.177 174.700 0.278 0.000 1.057 102 T CA 1.171 63.457 62.100 0.309 0.000 1.136 102 T CB -1.066 67.948 68.868 0.244 0.000 0.874 102 T HN 0.268 nan 8.240 nan 0.000 0.466 103 G N 1.823 110.758 108.800 0.225 0.000 2.433 103 G HA2 -0.088 3.876 3.960 0.007 0.000 0.216 103 G HA3 -0.088 3.876 3.960 0.007 0.000 0.216 103 G C 1.430 176.417 174.900 0.145 0.000 1.186 103 G CA 0.969 46.181 45.100 0.187 0.000 0.779 103 G HN 0.481 nan 8.290 nan 0.000 0.543 104 L N -0.310 120.977 121.223 0.106 0.000 1.989 104 L HA 0.041 4.385 4.340 0.007 0.000 0.211 104 L C 2.583 179.404 176.870 -0.081 0.000 1.071 104 L CA 1.887 56.711 54.840 -0.025 0.000 0.749 104 L CB -0.684 41.306 42.059 -0.116 0.000 0.890 104 L HN 0.218 nan 8.230 nan 0.000 0.431 105 F N -0.523 119.519 119.950 0.153 0.000 2.234 105 F HA -0.087 4.444 4.527 0.006 0.000 0.296 105 F C 2.773 178.638 175.800 0.110 0.000 1.089 105 F CA 1.145 59.219 58.000 0.124 0.000 1.343 105 F CB -0.779 38.288 39.000 0.113 0.000 1.040 105 F HN 0.300 nan 8.300 nan 0.000 0.498 106 S N -0.238 115.639 115.700 0.294 0.000 2.428 106 S HA -0.026 4.448 4.470 0.007 0.000 0.230 106 S C 2.322 177.024 174.600 0.169 0.000 1.014 106 S CA 0.940 59.279 58.200 0.232 0.000 0.957 106 S CB -1.126 62.228 63.200 0.258 0.000 0.784 106 S HN 0.315 nan 8.310 nan 0.000 0.499 107 G N 2.048 110.930 108.800 0.137 0.000 2.421 107 G HA2 -0.046 3.918 3.960 0.007 0.000 0.216 107 G HA3 -0.046 3.918 3.960 0.007 0.000 0.216 107 G C 1.406 176.348 174.900 0.070 0.000 1.171 107 G CA 0.959 46.113 45.100 0.090 0.000 0.775 107 G HN 0.559 nan 8.290 nan 0.000 0.543 108 I N 1.391 121.998 120.570 0.063 0.000 2.142 108 I HA -0.162 4.012 4.170 0.007 0.000 0.240 108 I C 3.310 179.474 176.117 0.078 0.000 1.078 108 I CA 1.065 62.397 61.300 0.054 0.000 1.343 108 I CB -0.252 37.768 38.000 0.032 0.000 1.046 108 I HN 0.236 nan 8.210 nan 0.000 0.405 109 A N -0.090 122.797 122.820 0.112 0.000 1.933 109 A HA -0.292 4.032 4.320 0.007 0.000 0.218 109 A C 2.314 179.953 177.584 0.091 0.000 1.175 109 A CA 1.922 54.023 52.037 0.105 0.000 0.628 109 A CB -0.708 18.368 19.000 0.126 0.000 0.814 109 A HN 0.529 nan 8.150 nan 0.000 0.444 110 Q N -0.781 119.079 119.800 0.099 0.000 2.119 110 Q HA -0.070 4.274 4.340 0.007 0.000 0.201 110 Q C 2.063 178.104 176.000 0.068 0.000 0.972 110 Q CA 1.323 57.181 55.803 0.091 0.000 0.847 110 Q CB -0.489 28.307 28.738 0.097 0.000 0.903 110 Q HN 0.589 nan 8.270 nan 0.000 0.433 111 G N 1.010 109.844 108.800 0.056 0.000 2.442 111 G HA2 -0.277 3.687 3.960 0.007 0.000 0.219 111 G HA3 -0.277 3.687 3.960 0.007 0.000 0.219 111 G C 1.287 176.210 174.900 0.039 0.000 1.141 111 G CA 0.942 46.066 45.100 0.040 0.000 0.763 111 G HN 0.303 nan 8.290 nan 0.000 0.554 112 K N -0.145 120.281 120.400 0.043 0.000 2.097 112 K HA 0.013 4.337 4.320 0.007 0.000 0.205 112 K C 2.565 179.186 176.600 0.035 0.000 1.050 112 K CA 0.999 57.307 56.287 0.035 0.000 0.938 112 K CB -0.186 32.335 32.500 0.035 0.000 0.718 112 K HN 0.237 nan 8.250 nan 0.000 0.442 113 V N 1.294 121.236 119.914 0.047 0.000 2.358 113 V HA -0.218 3.906 4.120 0.007 0.000 0.246 113 V C 2.345 178.480 176.094 0.069 0.000 1.047 113 V CA 1.990 64.324 62.300 0.055 0.000 1.035 113 V CB -0.677 31.194 31.823 0.080 0.000 0.658 113 V HN 0.336 nan 8.190 nan 0.000 0.452 114 A N 0.170 123.028 122.820 0.063 0.000 1.902 114 A HA -0.111 4.213 4.320 0.007 0.000 0.217 114 A C 2.425 180.034 177.584 0.042 0.000 1.181 114 A CA 2.102 54.171 52.037 0.054 0.000 0.623 114 A CB -0.778 18.244 19.000 0.037 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.443 115 A N -0.121 122.720 122.820 0.035 0.000 1.902 115 A HA 0.164 4.488 4.320 0.007 0.000 0.217 115 A C 2.492 180.094 177.584 0.031 0.000 1.181 115 A CA 2.025 54.078 52.037 0.028 0.000 0.623 115 A CB -1.011 18.003 19.000 0.023 0.000 0.818 115 A HN 1.096 nan 8.150 nan 0.000 0.443 116 A N -0.502 122.338 122.820 0.033 0.000 1.978 116 A HA 0.098 4.422 4.320 0.007 0.000 0.220 116 A C 2.324 179.940 177.584 0.053 0.000 1.170 116 A CA 1.852 53.907 52.037 0.030 0.000 0.636 116 A CB -1.248 17.759 19.000 0.012 0.000 0.810 116 A HN 0.753 nan 8.150 nan 0.000 0.448 117 G N -0.237 108.608 108.800 0.074 0.000 2.471 117 G HA2 -0.088 3.876 3.960 0.007 0.000 0.219 117 G HA3 -0.088 3.876 3.960 0.007 0.000 0.219 117 G C 1.322 176.261 174.900 0.065 0.000 1.125 117 G CA 0.871 46.029 45.100 0.097 0.000 0.775 117 G HN 0.388 nan 8.290 nan 0.000 0.548 118 I N 0.626 121.223 120.570 0.045 0.000 2.264 118 I HA -0.132 4.042 4.170 0.007 0.000 0.248 118 I C 2.704 178.844 176.117 0.038 0.000 1.111 118 I CA 1.028 62.349 61.300 0.034 0.000 1.382 118 I CB -0.727 37.288 38.000 0.025 0.000 1.060 118 I HN 0.201 nan 8.210 nan 0.000 0.418 119 Q N 0.404 120.228 119.800 0.040 0.000 2.167 119 Q HA -0.070 4.274 4.340 0.007 0.000 0.202 119 Q C 2.361 178.390 176.000 0.048 0.000 0.970 119 Q CA 1.163 56.989 55.803 0.038 0.000 0.855 119 Q CB -0.146 28.610 28.738 0.031 0.000 0.911 119 Q HN 0.542 nan 8.270 nan 0.000 0.438 120 I N 0.194 120.802 120.570 0.063 0.000 2.179 120 I HA -0.286 3.888 4.170 0.007 0.000 0.242 120 I C 2.211 178.371 176.117 0.072 0.000 1.088 120 I CA 0.620 61.968 61.300 0.079 0.000 1.357 120 I CB -0.363 37.704 38.000 0.112 0.000 1.051 120 I HN 0.164 nan 8.210 nan 0.000 0.409 121 L N 1.356 122.614 121.223 0.058 0.000 2.042 121 L HA -0.201 4.143 4.340 0.007 0.000 0.210 121 L C 2.536 179.431 176.870 0.042 0.000 1.076 121 L CA 2.176 57.042 54.840 0.044 0.000 0.749 121 L CB -0.871 41.205 42.059 0.029 0.000 0.893 121 L HN 0.213 nan 8.230 nan 0.000 0.432 122 A N -0.908 121.937 122.820 0.040 0.000 1.877 122 A HA -0.160 4.164 4.320 0.007 0.000 0.216 122 A C 2.269 179.876 177.584 0.038 0.000 1.186 122 A CA 1.802 53.860 52.037 0.036 0.000 0.620 122 A CB -0.353 18.666 19.000 0.032 0.000 0.822 122 A HN 0.433 nan 8.150 nan 0.000 0.443 123 K N -0.972 119.454 120.400 0.044 0.000 2.202 123 K HA 0.110 4.434 4.320 0.007 0.000 0.201 123 K C -0.058 176.578 176.600 0.060 0.000 1.051 123 K CA 0.611 56.925 56.287 0.044 0.000 0.977 123 K CB 0.277 32.800 32.500 0.038 0.000 0.792 123 K HN 0.202 nan 8.250 nan 0.000 0.469 124 K N 1.430 121.878 120.400 0.081 0.000 2.954 124 K HA 0.207 4.531 4.320 0.007 0.000 0.171 124 K C -2.291 174.382 176.600 0.121 0.000 1.079 124 K CA -1.484 54.884 56.287 0.134 0.000 0.908 124 K CB 1.538 34.150 32.500 0.187 0.000 1.142 124 K HN -0.129 nan 8.250 nan 0.000 0.613 125 P HA -0.232 nan 4.420 nan 0.000 0.217 125 P C 1.058 178.356 177.300 -0.003 0.000 1.148 125 P CA 1.340 64.459 63.100 0.032 0.000 0.828 125 P CB 0.332 32.043 31.700 0.019 0.000 0.783 126 E N -0.372 119.802 120.200 -0.043 0.000 2.409 126 E HA -0.191 4.163 4.350 0.007 0.000 0.198 126 E C 0.922 177.337 176.600 -0.308 0.000 1.024 126 E CA 1.079 57.374 56.400 -0.174 0.000 0.861 126 E CB -1.005 28.560 29.700 -0.225 0.000 0.788 126 E HN 0.452 nan 8.360 nan 0.000 0.521 127 H N -0.192 118.875 119.070 -0.004 0.000 2.542 127 H HA 0.418 4.977 4.556 0.005 0.000 0.283 127 H C 1.482 176.799 175.328 -0.017 0.000 1.059 127 H CA 0.422 56.464 56.048 -0.011 0.000 1.162 127 H CB 0.731 30.495 29.762 0.003 0.000 1.539 127 H HN 0.286 nan 8.280 nan 0.000 0.543 128 A N 0.683 123.534 122.820 0.051 0.000 1.978 128 A HA -0.161 4.163 4.320 0.007 0.000 0.220 128 A C 2.357 179.940 177.584 -0.001 0.000 1.170 128 A CA 1.856 53.910 52.037 0.029 0.000 0.636 128 A CB -0.633 18.370 19.000 0.006 0.000 0.810 128 A HN 0.259 nan 8.150 nan 0.000 0.448 129 T N 0.056 114.596 114.554 -0.023 0.000 2.803 129 T HA -0.156 4.198 4.350 0.007 0.000 0.269 129 T C 1.820 176.462 174.700 -0.097 0.000 1.052 129 T CA 1.752 63.821 62.100 -0.052 0.000 1.136 129 T CB -0.204 68.631 68.868 -0.055 0.000 0.864 129 T HN 0.615 nan 8.240 nan 0.000 0.467 130 K N 0.598 120.935 120.400 -0.104 0.000 2.097 130 K HA -0.032 4.292 4.320 0.007 0.000 0.206 130 K C 2.654 179.039 176.600 -0.358 0.000 1.049 130 K CA 1.198 57.313 56.287 -0.287 0.000 0.933 130 K CB -0.447 31.933 32.500 -0.200 0.000 0.717 130 K HN 0.386 nan 8.250 nan 0.000 0.442 131 G N 1.438 110.206 108.800 -0.054 0.000 2.418 131 G HA2 -0.219 3.745 3.960 0.007 0.000 0.217 131 G HA3 -0.219 3.745 3.960 0.007 0.000 0.217 131 G C 1.507 176.439 174.900 0.053 0.000 1.158 131 G CA 0.626 45.788 45.100 0.103 0.000 0.771 131 G HN 0.131 nan 8.290 nan 0.000 0.545 132 I N 0.504 121.064 120.570 -0.016 0.000 2.179 132 I HA -0.162 4.012 4.170 0.007 0.000 0.242 132 I C 2.662 178.762 176.117 -0.029 0.000 1.088 132 I CA 0.886 62.175 61.300 -0.018 0.000 1.357 132 I CB -0.197 37.781 38.000 -0.037 0.000 1.051 132 I HN 0.152 nan 8.210 nan 0.000 0.409 133 I N 0.090 120.593 120.570 -0.111 0.000 2.179 133 I HA -0.312 3.862 4.170 0.007 0.000 0.242 133 I C 2.404 178.496 176.117 -0.041 0.000 1.088 133 I CA 1.737 62.959 61.300 -0.130 0.000 1.357 133 I CB -0.458 37.401 38.000 -0.235 0.000 1.051 133 I HN 0.081 nan 8.210 nan 0.000 0.409 134 F N 0.858 120.822 119.950 0.023 0.000 2.091 134 F HA -0.324 4.205 4.527 0.004 0.000 0.299 134 F C 2.668 178.489 175.800 0.035 0.000 1.103 134 F CA 1.024 59.041 58.000 0.029 0.000 1.228 134 F CB -0.494 38.521 39.000 0.026 0.000 0.984 134 F HN 0.068 nan 8.300 nan 0.000 0.477 135 A N 0.004 122.956 122.820 0.220 0.000 1.930 135 A HA -0.032 4.292 4.320 0.007 0.000 0.217 135 A C 2.280 179.927 177.584 0.104 0.000 1.175 135 A CA 1.361 53.481 52.037 0.139 0.000 0.627 135 A CB -1.126 17.933 19.000 0.099 0.000 0.815 135 A HN 0.317 nan 8.150 nan 0.000 0.443 136 A N -0.962 121.903 122.820 0.075 0.000 2.070 136 A HA -0.079 4.245 4.320 0.007 0.000 0.220 136 A C 2.010 179.629 177.584 0.057 0.000 1.159 136 A CA 1.694 53.760 52.037 0.049 0.000 0.656 136 A CB -0.457 18.554 19.000 0.018 0.000 0.800 136 A HN 0.423 nan 8.150 nan 0.000 0.453 137 M N -0.258 119.396 119.600 0.090 0.000 2.319 137 M HA 0.017 4.501 4.480 0.007 0.000 0.265 137 M C 0.999 177.369 176.300 0.117 0.000 1.068 137 M CA 0.574 55.931 55.300 0.094 0.000 1.118 137 M CB -1.250 31.435 32.600 0.142 0.000 1.395 137 M HN 0.158 nan 8.290 nan 0.000 0.435 141 Y N 2.001 122.332 120.300 0.052 0.000 2.395 141 Y HA 0.416 4.970 4.550 0.006 0.000 0.293 141 Y C 2.680 178.619 175.900 0.065 0.000 1.123 141 Y CA 0.761 58.896 58.100 0.057 0.000 1.227 141 Y CB -0.238 38.262 38.460 0.068 0.000 1.012 141 Y HN 0.393 nan 8.280 nan 0.000 0.552 142 A N 0.530 123.428 122.820 0.132 0.000 1.929 142 A HA -0.090 4.234 4.320 0.007 0.000 0.216 142 A C 2.115 179.647 177.584 -0.086 0.000 1.176 142 A CA 1.221 53.315 52.037 0.095 0.000 0.628 142 A CB -0.686 18.412 19.000 0.164 0.000 0.816 142 A HN 0.363 nan 8.150 nan 0.000 0.444 143 I N 0.056 120.518 120.570 -0.180 0.000 2.163 143 I HA -0.257 3.917 4.170 0.007 0.000 0.243 143 I C 2.460 178.527 176.117 -0.083 0.000 1.085 143 I CA 1.351 62.485 61.300 -0.277 0.000 1.347 143 I CB -1.240 36.647 38.000 -0.189 0.000 1.044 143 I HN 0.299 nan 8.210 nan 0.000 0.408 144 L N 0.698 121.894 121.223 -0.046 0.000 2.046 144 L HA -0.134 4.210 4.340 0.007 0.000 0.208 144 L C 2.778 179.681 176.870 0.055 0.000 1.077 144 L CA 1.583 56.429 54.840 0.011 0.000 0.747 144 L CB -1.212 40.869 42.059 0.037 0.000 0.896 144 L HN 0.299 nan 8.230 nan 0.000 0.432 145 G N -0.209 108.644 108.800 0.087 0.000 2.418 145 G HA2 -0.336 3.628 3.960 0.007 0.000 0.217 145 G HA3 -0.336 3.628 3.960 0.007 0.000 0.217 145 G C 1.488 176.463 174.900 0.125 0.000 1.158 145 G CA 0.675 45.846 45.100 0.120 0.000 0.771 145 G HN 0.304 nan 8.290 nan 0.000 0.545 146 F N 1.354 121.264 119.950 -0.067 0.000 2.095 146 F HA -0.108 4.423 4.527 0.007 0.000 0.298 146 F C 2.664 178.484 175.800 0.034 0.000 1.104 146 F CA 1.552 59.517 58.000 -0.058 0.000 1.232 146 F CB -0.364 38.426 39.000 -0.350 0.000 0.987 146 F HN 0.009 nan 8.300 nan 0.000 0.475 147 V N 0.700 120.583 119.914 -0.052 0.000 2.343 147 V HA -0.304 3.820 4.120 0.007 0.000 0.247 147 V C 2.491 178.558 176.094 -0.045 0.000 1.051 147 V CA 1.587 63.820 62.300 -0.111 0.000 1.036 147 V CB -0.651 31.153 31.823 -0.032 0.000 0.654 147 V HN 0.320 nan 8.190 nan 0.000 0.451 148 I N -0.005 120.562 120.570 -0.005 0.000 2.179 148 I HA -0.181 3.993 4.170 0.007 0.000 0.242 148 I C 2.627 178.750 176.117 0.011 0.000 1.088 148 I CA 1.576 62.886 61.300 0.016 0.000 1.357 148 I CB -1.433 36.587 38.000 0.034 0.000 1.051 148 I HN 0.274 nan 8.210 nan 0.000 0.409 149 S N 0.747 116.451 115.700 0.005 0.000 2.365 149 S HA -0.225 4.249 4.470 0.007 0.000 0.225 149 S C 1.972 176.546 174.600 -0.043 0.000 1.039 149 S CA 1.456 59.658 58.200 0.003 0.000 1.033 149 S CB -0.554 62.670 63.200 0.040 0.000 0.887 149 S HN 0.387 nan 8.310 nan 0.000 0.447 150 F N 2.018 121.783 119.950 -0.309 0.000 2.069 150 F HA -0.141 4.391 4.527 0.007 0.000 0.298 150 F C 1.926 177.637 175.800 -0.147 0.000 1.113 150 F CA 1.450 59.260 58.000 -0.316 0.000 1.214 150 F CB -0.338 38.340 39.000 -0.536 0.000 0.978 150 F HN 0.110 nan 8.300 nan 0.000 0.474 151 L N -0.303 120.994 121.223 0.124 0.000 2.042 151 L HA -0.270 4.074 4.340 0.007 0.000 0.210 151 L C 2.444 179.296 176.870 -0.030 0.000 1.076 151 L CA 1.279 56.157 54.840 0.062 0.000 0.749 151 L CB -0.802 41.292 42.059 0.057 0.000 0.893 151 L HN 0.242 nan 8.230 nan 0.000 0.432 152 L N -1.184 120.017 121.223 -0.037 0.000 2.141 152 L HA -0.159 4.185 4.340 0.007 0.000 0.209 152 L C 2.481 179.292 176.870 -0.099 0.000 1.094 152 L CA 0.565 55.368 54.840 -0.061 0.000 0.763 152 L CB -0.338 41.702 42.059 -0.031 0.000 0.908 152 L HN 0.054 nan 8.230 nan 0.000 0.437 153 V N 0.155 120.024 119.914 -0.075 0.000 2.295 153 V HA -0.282 3.842 4.120 0.007 0.000 0.246 153 V C 2.326 178.380 176.094 -0.067 0.000 1.049 153 V CA 1.577 63.873 62.300 -0.006 0.000 1.024 153 V CB -0.333 31.483 31.823 -0.012 0.000 0.648 153 V HN 0.362 nan 8.190 nan 0.000 0.447 154 L N 0.039 121.164 121.223 -0.164 0.000 2.275 154 L HA -0.104 4.240 4.340 0.007 0.000 0.215 154 L C 1.766 178.571 176.870 -0.109 0.000 1.119 154 L CA 1.325 56.082 54.840 -0.139 0.000 0.790 154 L CB -0.485 41.482 42.059 -0.154 0.000 0.919 154 L HN 0.454 nan 8.230 nan 0.000 0.443 155 N N -0.287 118.335 118.700 -0.130 0.000 2.203 155 N HA 0.179 4.923 4.740 0.007 0.000 0.207 155 N C 0.593 175.981 175.510 -0.205 0.000 1.130 155 N CA -0.070 52.902 53.050 -0.130 0.000 0.861 155 N CB 0.849 39.282 38.487 -0.090 0.000 1.005 155 N HN 0.153 nan 8.380 nan 0.000 0.507 156 A N 0.000 122.613 122.820 -0.345 0.000 2.254 156 A HA 0.000 4.324 4.320 0.007 0.000 0.244 156 A CA 0.000 51.690 52.037 -0.579 0.000 0.836 156 A CB 0.000 18.191 19.000 -1.348 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486