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 2bl2_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 GIIFAAMVET 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 0.203 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 M N 1.846 121.540 119.600 0.156 0.000 2.080 2 M HA -0.115 4.369 4.480 0.007 0.000 0.260 2 M C 1.742 178.122 176.300 0.134 0.000 1.068 2 M CA 2.481 57.875 55.300 0.157 0.000 1.109 2 M CB -1.078 31.597 32.600 0.125 0.000 1.342 2 M HN 0.583 nan 8.290 nan 0.000 0.405 3 D N -1.654 118.817 120.400 0.118 0.000 2.149 3 D HA -0.237 4.407 4.640 0.007 0.000 0.198 3 D C 1.981 178.354 176.300 0.121 0.000 0.990 3 D CA 1.320 55.380 54.000 0.100 0.000 0.839 3 D CB -0.091 40.762 40.800 0.088 0.000 0.948 3 D HN 0.488 nan 8.370 nan 0.000 0.460 4 Y N 1.421 121.742 120.300 0.035 0.000 2.200 4 Y HA -0.120 4.434 4.550 0.007 0.000 0.290 4 Y C 2.235 178.155 175.900 0.033 0.000 1.137 4 Y CA 1.255 59.371 58.100 0.027 0.000 1.163 4 Y CB -0.520 37.950 38.460 0.018 0.000 0.988 4 Y HN -0.075 nan 8.280 nan 0.000 0.518 5 L N -0.416 120.747 121.223 -0.101 0.000 2.083 5 L HA -0.198 4.146 4.340 0.007 0.000 0.209 5 L C 2.416 179.233 176.870 -0.087 0.000 1.083 5 L CA 1.378 56.118 54.840 -0.166 0.000 0.752 5 L CB -0.551 41.533 42.059 0.042 0.000 0.899 5 L HN 0.266 nan 8.230 nan 0.000 0.433 6 I N -0.186 120.381 120.570 -0.005 0.000 2.142 6 I HA -0.280 3.894 4.170 0.007 0.000 0.240 6 I C 2.685 178.782 176.117 -0.033 0.000 1.078 6 I CA 2.048 63.351 61.300 0.006 0.000 1.343 6 I CB -0.410 37.608 38.000 0.029 0.000 1.046 6 I HN 0.381 nan 8.210 nan 0.000 0.405 7 T N -2.256 112.271 114.554 -0.044 0.000 2.985 7 T HA -0.078 4.276 4.350 0.007 0.000 0.266 7 T C 1.532 176.183 174.700 -0.081 0.000 1.076 7 T CA 0.653 62.729 62.100 -0.040 0.000 1.135 7 T CB -0.088 68.779 68.868 -0.002 0.000 0.890 7 T HN 0.191 nan 8.240 nan 0.000 0.480 8 Q N 1.053 120.744 119.800 -0.181 0.000 2.222 8 Q HA 0.283 4.627 4.340 0.007 0.000 0.206 8 Q C -0.186 175.707 176.000 -0.179 0.000 0.877 8 Q CA -0.176 55.498 55.803 -0.216 0.000 0.958 8 Q CB -0.368 28.117 28.738 -0.421 0.000 1.075 8 Q HN 0.588 nan 8.270 nan 0.000 0.483 9 N N 0.558 119.186 118.700 -0.120 0.000 2.705 9 N HA -0.182 4.562 4.740 0.007 0.000 0.255 9 N C 0.433 175.896 175.510 -0.080 0.000 1.008 9 N CA 0.855 53.862 53.050 -0.070 0.000 0.742 9 N CB -0.820 37.641 38.487 -0.044 0.000 0.906 9 N HN 0.446 nan 8.380 nan 0.000 0.541 10 G N -1.090 107.640 108.800 -0.117 0.000 3.496 10 G HA2 0.313 4.278 3.960 0.007 0.000 0.273 10 G HA3 0.313 4.278 3.960 0.007 0.000 0.273 10 G C 1.335 176.221 174.900 -0.024 0.000 1.279 10 G CA 0.057 45.088 45.100 -0.115 0.000 1.041 10 G HN 0.469 nan 8.290 nan 0.000 0.539 11 G N 0.723 109.563 108.800 0.067 0.000 2.470 11 G HA2 -0.258 3.706 3.960 0.007 0.000 0.220 11 G HA3 -0.258 3.706 3.960 0.007 0.000 0.220 11 G C 1.540 176.538 174.900 0.163 0.000 1.121 11 G CA 0.925 46.148 45.100 0.205 0.000 0.766 11 G HN 0.498 nan 8.290 nan 0.000 0.553 12 M N 0.521 120.151 119.600 0.050 0.000 2.143 12 M HA -0.146 4.338 4.480 0.007 0.000 0.258 12 M C 2.373 178.657 176.300 -0.026 0.000 1.071 12 M CA 1.520 56.825 55.300 0.007 0.000 1.088 12 M CB -0.143 32.440 32.600 -0.027 0.000 1.360 12 M HN 0.077 nan 8.290 nan 0.000 0.404 13 V N 0.206 120.050 119.914 -0.117 0.000 2.392 13 V HA -0.282 3.843 4.120 0.007 0.000 0.249 13 V C 1.975 177.929 176.094 -0.233 0.000 1.059 13 V CA 2.056 64.214 62.300 -0.236 0.000 1.051 13 V CB -1.057 30.532 31.823 -0.390 0.000 0.658 13 V HN 0.501 nan 8.190 nan 0.000 0.455 14 F N 0.433 120.417 119.950 0.055 0.000 2.259 14 F HA 0.048 4.579 4.527 0.007 0.000 0.298 14 F C 2.413 178.266 175.800 0.087 0.000 1.088 14 F CA 0.939 58.985 58.000 0.076 0.000 1.358 14 F CB -0.556 38.494 39.000 0.083 0.000 1.040 14 F HN 0.088 nan 8.300 nan 0.000 0.505 15 A N -0.072 122.880 122.820 0.219 0.000 1.929 15 A HA -0.070 4.254 4.320 0.007 0.000 0.216 15 A C 2.279 179.865 177.584 0.002 0.000 1.176 15 A CA 1.445 53.530 52.037 0.080 0.000 0.628 15 A CB -1.051 17.905 19.000 -0.073 0.000 0.816 15 A HN 0.163 nan 8.150 nan 0.000 0.444 16 V N 0.193 120.112 119.914 0.008 0.000 2.343 16 V HA -0.243 3.881 4.120 0.007 0.000 0.247 16 V C 2.538 178.654 176.094 0.037 0.000 1.051 16 V CA 1.880 64.184 62.300 0.007 0.000 1.036 16 V CB -0.742 31.078 31.823 -0.006 0.000 0.654 16 V HN 0.571 nan 8.190 nan 0.000 0.451 17 L N 0.009 121.270 121.223 0.064 0.000 2.083 17 L HA -0.170 4.174 4.340 0.007 0.000 0.209 17 L C 2.720 179.673 176.870 0.138 0.000 1.083 17 L CA 1.443 56.347 54.840 0.107 0.000 0.752 17 L CB -0.777 41.371 42.059 0.149 0.000 0.899 17 L HN 0.376 nan 8.230 nan 0.000 0.433 18 A N -0.098 122.810 122.820 0.147 0.000 1.877 18 A HA -0.250 4.075 4.320 0.007 0.000 0.216 18 A C 2.304 179.950 177.584 0.104 0.000 1.186 18 A CA 1.841 53.969 52.037 0.150 0.000 0.620 18 A CB -0.472 18.633 19.000 0.175 0.000 0.822 18 A HN 0.329 nan 8.150 nan 0.000 0.443 19 M N -0.625 119.006 119.600 0.052 0.000 2.117 19 M HA -0.155 4.329 4.480 0.007 0.000 0.262 19 M C 2.537 178.862 176.300 0.042 0.000 1.065 19 M CA 1.438 56.754 55.300 0.027 0.000 1.114 19 M CB -0.411 32.185 32.600 -0.006 0.000 1.361 19 M HN 0.498 nan 8.290 nan 0.000 0.408 20 A N 0.496 123.345 122.820 0.048 0.000 1.877 20 A HA -0.174 4.150 4.320 0.007 0.000 0.216 20 A C 2.250 179.868 177.584 0.056 0.000 1.186 20 A CA 2.305 54.364 52.037 0.037 0.000 0.620 20 A CB -1.335 17.686 19.000 0.035 0.000 0.822 20 A HN 0.594 nan 8.150 nan 0.000 0.443 21 T N -1.224 113.411 114.554 0.135 0.000 2.708 21 T HA -0.029 4.326 4.350 0.007 0.000 0.266 21 T C 2.041 176.864 174.700 0.204 0.000 1.037 21 T CA 1.804 64.054 62.100 0.249 0.000 1.146 21 T CB -0.833 68.204 68.868 0.281 0.000 0.865 21 T HN 0.611 nan 8.240 nan 0.000 0.435 22 A N 1.769 124.674 122.820 0.143 0.000 1.908 22 A HA -0.093 4.231 4.320 0.007 0.000 0.218 22 A C 2.633 180.289 177.584 0.120 0.000 1.181 22 A CA 2.265 54.382 52.037 0.134 0.000 0.627 22 A CB -1.517 17.564 19.000 0.136 0.000 0.818 22 A HN 0.563 nan 8.150 nan 0.000 0.445 23 T N 0.092 114.698 114.554 0.088 0.000 2.701 23 T HA -0.042 4.312 4.350 0.007 0.000 0.263 23 T C 1.850 176.551 174.700 0.002 0.000 1.040 23 T CA 1.459 63.605 62.100 0.077 0.000 1.147 23 T CB -0.366 68.544 68.868 0.070 0.000 0.865 23 T HN 0.397 nan 8.240 nan 0.000 0.426 24 I N 0.063 120.576 120.570 -0.095 0.000 2.113 24 I HA -0.117 4.057 4.170 0.007 0.000 0.238 24 I C 2.025 177.943 176.117 -0.331 0.000 1.070 24 I CA 1.602 62.730 61.300 -0.286 0.000 1.332 24 I CB -0.338 37.351 38.000 -0.518 0.000 1.044 24 I HN 0.170 nan 8.210 nan 0.000 0.402 25 F N 0.662 120.532 119.950 -0.134 0.000 2.206 25 F HA -0.183 4.349 4.527 0.007 0.000 0.298 25 F C 2.909 178.624 175.800 -0.142 0.000 1.090 25 F CA 1.306 59.178 58.000 -0.214 0.000 1.323 25 F CB -0.633 38.052 39.000 -0.525 0.000 1.028 25 F HN 0.113 nan 8.300 nan 0.000 0.492 26 S N -0.126 115.619 115.700 0.075 0.000 2.383 26 S HA -0.074 4.401 4.470 0.007 0.000 0.227 26 S C 2.350 176.970 174.600 0.033 0.000 1.026 26 S CA 1.048 59.296 58.200 0.080 0.000 0.981 26 S CB -1.325 61.954 63.200 0.133 0.000 0.818 26 S HN 0.334 nan 8.310 nan 0.000 0.472 27 G N 1.818 110.620 108.800 0.002 0.000 2.408 27 G HA2 -0.013 3.951 3.960 0.007 0.000 0.217 27 G HA3 -0.013 3.951 3.960 0.007 0.000 0.217 27 G C 1.418 176.290 174.900 -0.047 0.000 1.150 27 G CA 0.855 45.939 45.100 -0.028 0.000 0.776 27 G HN 0.562 nan 8.290 nan 0.000 0.542 28 I N 1.279 121.811 120.570 -0.064 0.000 2.226 28 I HA -0.084 4.090 4.170 0.007 0.000 0.245 28 I C 3.089 179.183 176.117 -0.039 0.000 1.100 28 I CA 0.978 62.241 61.300 -0.062 0.000 1.374 28 I CB -0.473 37.481 38.000 -0.077 0.000 1.057 28 I HN 0.236 nan 8.210 nan 0.000 0.413 29 G N -0.070 108.717 108.800 -0.023 0.000 2.446 29 G HA2 -0.253 3.711 3.960 0.007 0.000 0.217 29 G HA3 -0.253 3.711 3.960 0.007 0.000 0.217 29 G C 1.786 176.681 174.900 -0.009 0.000 1.168 29 G CA 1.093 46.185 45.100 -0.014 0.000 0.771 29 G HN 0.338 nan 8.290 nan 0.000 0.551 30 S N 0.785 116.476 115.700 -0.015 0.000 2.355 30 S HA 0.042 4.516 4.470 0.007 0.000 0.222 30 S C 2.828 177.408 174.600 -0.034 0.000 1.031 30 S CA 1.187 59.369 58.200 -0.030 0.000 0.993 30 S CB -0.420 62.749 63.200 -0.051 0.000 0.859 30 S HN 0.591 nan 8.310 nan 0.000 0.453 31 A N 1.684 124.482 122.820 -0.038 0.000 1.908 31 A HA -0.177 4.148 4.320 0.007 0.000 0.218 31 A C 2.044 179.611 177.584 -0.028 0.000 1.181 31 A CA 1.617 53.632 52.037 -0.037 0.000 0.627 31 A CB -0.439 18.536 19.000 -0.042 0.000 0.818 31 A HN 0.450 nan 8.150 nan 0.000 0.445 32 K N -1.103 119.282 120.400 -0.025 0.000 2.057 32 K HA -0.061 4.264 4.320 0.007 0.000 0.206 32 K C 2.192 178.787 176.600 -0.009 0.000 1.050 32 K CA 1.042 57.319 56.287 -0.017 0.000 0.935 32 K CB -0.397 32.091 32.500 -0.021 0.000 0.715 32 K HN 0.465 nan 8.250 nan 0.000 0.439 33 G N 0.826 109.622 108.800 -0.007 0.000 2.394 33 G HA2 -0.176 3.788 3.960 0.007 0.000 0.214 33 G HA3 -0.176 3.788 3.960 0.007 0.000 0.214 33 G C 1.574 176.471 174.900 -0.005 0.000 1.176 33 G CA 0.449 45.551 45.100 0.002 0.000 0.786 33 G HN 0.068 nan 8.290 nan 0.000 0.533 34 V N 1.583 121.487 119.914 -0.017 0.000 2.427 34 V HA -0.048 4.076 4.120 0.007 0.000 0.248 34 V C 3.113 179.197 176.094 -0.016 0.000 1.051 34 V CA 1.945 64.231 62.300 -0.023 0.000 1.048 34 V CB -0.920 30.881 31.823 -0.037 0.000 0.666 34 V HN 0.430 nan 8.190 nan 0.000 0.456 35 G N -0.701 108.091 108.800 -0.014 0.000 2.433 35 G HA2 -0.344 3.620 3.960 0.007 0.000 0.216 35 G HA3 -0.344 3.620 3.960 0.007 0.000 0.216 35 G C 1.656 176.555 174.900 -0.002 0.000 1.186 35 G CA 1.203 46.298 45.100 -0.009 0.000 0.779 35 G HN 0.442 nan 8.290 nan 0.000 0.543 36 M N 0.633 120.233 119.600 0.000 0.000 2.108 36 M HA -0.102 4.382 4.480 0.007 0.000 0.261 36 M C 2.513 178.818 176.300 0.008 0.000 1.066 36 M CA 2.123 57.426 55.300 0.006 0.000 1.107 36 M CB -0.355 32.250 32.600 0.010 0.000 1.356 36 M HN 0.219 nan 8.290 nan 0.000 0.406 37 T N 0.030 114.587 114.554 0.005 0.000 2.821 37 T HA -0.036 4.318 4.350 0.007 0.000 0.267 37 T C 1.664 176.367 174.700 0.004 0.000 1.046 37 T CA 1.344 63.447 62.100 0.005 0.000 1.139 37 T CB -0.821 68.046 68.868 -0.001 0.000 0.871 37 T HN 0.690 nan 8.240 nan 0.000 0.454 38 G N 1.361 110.162 108.800 0.002 0.000 2.422 38 G HA2 -0.192 3.773 3.960 0.007 0.000 0.218 38 G HA3 -0.192 3.773 3.960 0.007 0.000 0.218 38 G C 1.446 176.357 174.900 0.019 0.000 1.146 38 G CA 0.629 45.735 45.100 0.010 0.000 0.769 38 G HN 0.508 nan 8.290 nan 0.000 0.547 39 E N 0.472 120.681 120.200 0.014 0.000 2.077 39 E HA -0.051 4.303 4.350 0.007 0.000 0.193 39 E C 2.920 179.532 176.600 0.019 0.000 0.989 39 E CA 0.841 57.250 56.400 0.016 0.000 0.800 39 E CB -0.175 29.532 29.700 0.012 0.000 0.746 39 E HN 0.419 nan 8.360 nan 0.000 0.452 40 A N 1.328 124.159 122.820 0.018 0.000 1.930 40 A HA -0.046 4.279 4.320 0.007 0.000 0.217 40 A C 2.358 179.958 177.584 0.026 0.000 1.175 40 A CA 1.510 53.560 52.037 0.021 0.000 0.627 40 A CB -0.511 18.500 19.000 0.019 0.000 0.815 40 A HN 0.285 nan 8.150 nan 0.000 0.443 41 A N -0.121 122.716 122.820 0.027 0.000 1.930 41 A HA 0.212 4.536 4.320 0.007 0.000 0.217 41 A C 2.472 180.093 177.584 0.061 0.000 1.175 41 A CA 1.876 53.936 52.037 0.038 0.000 0.627 41 A CB -0.916 18.100 19.000 0.026 0.000 0.815 41 A HN 0.984 nan 8.150 nan 0.000 0.443 42 A N -0.020 122.833 122.820 0.054 0.000 1.902 42 A HA 0.159 4.483 4.320 0.007 0.000 0.217 42 A C 2.501 180.109 177.584 0.040 0.000 1.181 42 A CA 2.055 54.124 52.037 0.054 0.000 0.623 42 A CB -1.004 18.020 19.000 0.040 0.000 0.818 42 A HN 1.029 nan 8.150 nan 0.000 0.443 43 A N -0.456 122.383 122.820 0.032 0.000 1.902 43 A HA -0.050 4.275 4.320 0.007 0.000 0.217 43 A C 2.135 179.736 177.584 0.029 0.000 1.181 43 A CA 1.745 53.798 52.037 0.026 0.000 0.623 43 A CB -0.637 18.375 19.000 0.021 0.000 0.818 43 A HN 0.752 nan 8.150 nan 0.000 0.443 44 L N -0.199 121.045 121.223 0.035 0.000 2.083 44 L HA -0.109 4.236 4.340 0.007 0.000 0.209 44 L C 2.313 179.210 176.870 0.045 0.000 1.083 44 L CA 2.763 57.626 54.840 0.038 0.000 0.752 44 L CB -0.986 41.098 42.059 0.041 0.000 0.899 44 L HN 0.339 nan 8.230 nan 0.000 0.433 45 T N -1.147 113.441 114.554 0.057 0.000 2.962 45 T HA -0.143 4.211 4.350 0.007 0.000 0.270 45 T C 1.725 176.443 174.700 0.030 0.000 1.088 45 T CA 1.490 63.626 62.100 0.061 0.000 1.127 45 T CB -0.626 68.296 68.868 0.089 0.000 0.883 45 T HN 0.706 nan 8.240 nan 0.000 0.493 46 T N 0.374 114.942 114.554 0.023 0.000 2.929 46 T HA -0.073 4.281 4.350 0.007 0.000 0.271 46 T C 2.058 176.764 174.700 0.011 0.000 1.085 46 T CA 1.448 63.555 62.100 0.012 0.000 1.125 46 T CB -0.275 68.599 68.868 0.011 0.000 0.874 46 T HN 0.512 nan 8.240 nan 0.000 0.494 47 S N -0.192 115.518 115.700 0.017 0.000 2.670 47 S HA 0.260 4.734 4.470 0.007 0.000 0.241 47 S C 0.860 175.471 174.600 0.018 0.000 1.077 47 S CA -0.668 57.541 58.200 0.015 0.000 0.899 47 S CB 0.037 63.246 63.200 0.015 0.000 0.835 47 S HN 0.505 nan 8.310 nan 0.000 0.481 48 Q N 1.908 121.724 119.800 0.026 0.000 2.943 48 Q HA 0.363 4.707 4.340 0.007 0.000 0.327 48 Q C -2.312 173.715 176.000 0.046 0.000 0.937 48 Q CA -1.889 53.933 55.803 0.032 0.000 0.914 48 Q CB 1.774 30.532 28.738 0.033 0.000 1.339 48 Q HN 0.362 nan 8.270 nan 0.000 0.417 49 P HA -0.204 nan 4.420 nan 0.000 0.226 49 P C 0.890 178.234 177.300 0.073 0.000 1.153 49 P CA 1.050 64.177 63.100 0.046 0.000 0.777 49 P CB 0.368 32.065 31.700 -0.004 0.000 0.794 50 E N 1.495 121.729 120.200 0.056 0.000 2.409 50 E HA -0.156 4.198 4.350 0.007 0.000 0.198 50 E C 0.955 177.606 176.600 0.084 0.000 1.024 50 E CA 0.927 57.364 56.400 0.062 0.000 0.861 50 E CB -0.499 29.223 29.700 0.036 0.000 0.788 50 E HN 0.268 nan 8.360 nan 0.000 0.521 51 K N 0.026 120.482 120.400 0.093 0.000 2.410 51 K HA 0.113 4.438 4.320 0.007 0.000 0.200 51 K C 1.034 177.694 176.600 0.101 0.000 1.023 51 K CA -0.308 56.024 56.287 0.076 0.000 1.149 51 K CB -0.175 32.356 32.500 0.051 0.000 0.859 51 K HN 0.001 nan 8.250 nan 0.000 0.514 52 F N 1.369 121.317 119.950 -0.004 0.000 2.065 52 F HA -0.184 4.347 4.527 0.007 0.000 0.298 52 F C 2.022 177.817 175.800 -0.008 0.000 1.112 52 F CA 2.067 60.063 58.000 -0.006 0.000 1.212 52 F CB -0.672 38.323 39.000 -0.008 0.000 0.975 52 F HN 0.083 nan 8.300 nan 0.000 0.476 53 G N -0.297 108.420 108.800 -0.139 0.000 2.446 53 G HA2 -0.254 3.710 3.960 0.007 0.000 0.217 53 G HA3 -0.254 3.710 3.960 0.007 0.000 0.217 53 G C 1.523 176.288 174.900 -0.224 0.000 1.168 53 G CA 0.800 45.755 45.100 -0.242 0.000 0.771 53 G HN 0.401 nan 8.290 nan 0.000 0.551 54 Q N 0.289 120.014 119.800 -0.124 0.000 2.119 54 Q HA 0.009 4.354 4.340 0.007 0.000 0.201 54 Q C 3.011 178.946 176.000 -0.109 0.000 0.972 54 Q CA 1.285 57.033 55.803 -0.093 0.000 0.847 54 Q CB -0.463 28.249 28.738 -0.044 0.000 0.903 54 Q HN 0.468 nan 8.270 nan 0.000 0.433 55 A N 0.837 123.583 122.820 -0.124 0.000 1.933 55 A HA -0.158 4.167 4.320 0.007 0.000 0.218 55 A C 2.112 179.594 177.584 -0.170 0.000 1.175 55 A CA 1.075 53.048 52.037 -0.107 0.000 0.628 55 A CB -0.553 18.415 19.000 -0.053 0.000 0.814 55 A HN 0.304 nan 8.150 nan 0.000 0.444 56 L N -0.054 120.971 121.223 -0.329 0.000 2.046 56 L HA -0.087 4.257 4.340 0.007 0.000 0.208 56 L C 2.226 178.976 176.870 -0.200 0.000 1.077 56 L CA 1.599 56.234 54.840 -0.340 0.000 0.747 56 L CB -0.439 41.262 42.059 -0.596 0.000 0.896 56 L HN 0.438 nan 8.230 nan 0.000 0.432 57 I N -1.183 119.283 120.570 -0.173 0.000 2.163 57 I HA -0.355 3.819 4.170 0.007 0.000 0.243 57 I C 2.364 178.432 176.117 -0.081 0.000 1.085 57 I CA 1.410 62.642 61.300 -0.113 0.000 1.347 57 I CB -0.338 37.606 38.000 -0.094 0.000 1.044 57 I HN 0.240 nan 8.210 nan 0.000 0.408 58 L N -0.054 121.127 121.223 -0.070 0.000 2.046 58 L HA -0.268 4.076 4.340 0.007 0.000 0.208 58 L C 2.688 179.535 176.870 -0.039 0.000 1.077 58 L CA 1.425 56.241 54.840 -0.039 0.000 0.747 58 L CB -0.564 41.482 42.059 -0.021 0.000 0.896 58 L HN 0.350 nan 8.230 nan 0.000 0.432 59 Q N 0.132 119.898 119.800 -0.057 0.000 2.170 59 Q HA -0.204 4.140 4.340 0.007 0.000 0.203 59 Q C 2.262 178.230 176.000 -0.055 0.000 0.976 59 Q CA 1.314 57.087 55.803 -0.050 0.000 0.858 59 Q CB 0.013 28.715 28.738 -0.060 0.000 0.907 59 Q HN 0.549 nan 8.270 nan 0.000 0.433 60 L N 0.049 121.231 121.223 -0.069 0.000 2.313 60 L HA -0.149 4.195 4.340 0.007 0.000 0.214 60 L C 2.011 178.839 176.870 -0.069 0.000 1.119 60 L CA -0.085 54.710 54.840 -0.075 0.000 0.809 60 L CB -0.213 41.794 42.059 -0.086 0.000 0.933 60 L HN 0.249 nan 8.230 nan 0.000 0.449 61 L N 0.610 121.803 121.223 -0.050 0.000 2.013 61 L HA -0.142 4.202 4.340 0.007 0.000 0.212 61 L C -0.354 176.497 176.870 -0.032 0.000 1.073 61 L CA 2.204 57.023 54.840 -0.035 0.000 0.753 61 L CB -2.129 39.925 42.059 -0.009 0.000 0.890 61 L HN 0.189 nan 8.230 nan 0.000 0.432 62 P HA 0.014 nan 4.420 nan 0.000 0.242 62 P C 1.290 178.560 177.300 -0.050 0.000 1.197 62 P CA 0.895 63.986 63.100 -0.015 0.000 0.765 62 P CB -0.245 31.454 31.700 -0.000 0.000 0.936 63 G N -0.279 108.471 108.800 -0.083 0.000 2.777 63 G HA2 -0.111 3.853 3.960 0.007 0.000 0.211 63 G HA3 -0.111 3.853 3.960 0.007 0.000 0.211 63 G C 1.321 176.108 174.900 -0.189 0.000 1.149 63 G CA 0.728 45.759 45.100 -0.115 0.000 0.785 63 G HN 0.324 nan 8.290 nan 0.000 0.536 64 T N -1.304 113.100 114.554 -0.251 0.000 2.904 64 T HA -0.071 4.284 4.350 0.007 0.000 0.267 64 T C 2.178 176.467 174.700 -0.686 0.000 1.059 64 T CA 1.218 63.006 62.100 -0.521 0.000 1.137 64 T CB -0.117 68.402 68.868 -0.581 0.000 0.879 64 T HN 0.214 nan 8.240 nan 0.000 0.467 65 Q N 1.570 121.188 119.800 -0.303 0.000 2.077 65 Q HA 0.066 4.410 4.340 0.007 0.000 0.206 65 Q C 2.665 178.646 176.000 -0.031 0.000 0.989 65 Q CA 2.085 57.850 55.803 -0.064 0.000 0.853 65 Q CB -1.132 27.641 28.738 0.059 0.000 0.907 65 Q HN 0.694 nan 8.270 nan 0.000 0.418 66 G N -0.246 108.515 108.800 -0.065 0.000 2.432 66 G HA2 -0.186 3.778 3.960 0.007 0.000 0.219 66 G HA3 -0.186 3.778 3.960 0.007 0.000 0.219 66 G C 1.266 176.169 174.900 0.005 0.000 1.135 66 G CA 0.607 45.698 45.100 -0.015 0.000 0.767 66 G HN 0.250 nan 8.290 nan 0.000 0.550 67 L N -1.036 120.114 121.223 -0.121 0.000 2.056 67 L HA -0.027 4.317 4.340 0.007 0.000 0.207 67 L C 2.654 179.572 176.870 0.080 0.000 1.078 67 L CA 0.875 55.664 54.840 -0.084 0.000 0.749 67 L CB -0.555 41.360 42.059 -0.239 0.000 0.901 67 L HN 0.260 nan 8.230 nan 0.000 0.433 68 Y N 0.086 120.392 120.300 0.010 0.000 2.128 68 Y HA -0.233 4.321 4.550 0.007 0.000 0.284 68 Y C 2.671 178.745 175.900 0.291 0.000 1.154 68 Y CA 0.564 58.666 58.100 0.003 0.000 1.149 68 Y CB -0.737 37.685 38.460 -0.063 0.000 0.976 68 Y HN 0.207 nan 8.280 nan 0.000 0.505 69 G N -0.157 108.878 108.800 0.390 0.000 2.418 69 G HA2 -0.324 3.640 3.960 0.007 0.000 0.217 69 G HA3 -0.324 3.640 3.960 0.007 0.000 0.217 69 G C 1.471 176.549 174.900 0.297 0.000 1.158 69 G CA 0.866 46.156 45.100 0.316 0.000 0.771 69 G HN 0.439 nan 8.290 nan 0.000 0.545 70 F N 1.266 121.301 119.950 0.142 0.000 2.126 70 F HA -0.113 4.418 4.527 0.007 0.000 0.299 70 F C 2.667 178.584 175.800 0.196 0.000 1.096 70 F CA 1.527 59.597 58.000 0.116 0.000 1.255 70 F CB -0.226 38.797 39.000 0.038 0.000 0.997 70 F HN 0.009 nan 8.300 nan 0.000 0.479 71 V N 0.658 120.781 119.914 0.348 0.000 2.343 71 V HA -0.313 3.812 4.120 0.007 0.000 0.247 71 V C 2.463 178.754 176.094 0.327 0.000 1.051 71 V CA 1.542 64.055 62.300 0.355 0.000 1.036 71 V CB -0.652 31.484 31.823 0.522 0.000 0.654 71 V HN 0.323 nan 8.190 nan 0.000 0.451 72 I N 0.657 121.445 120.570 0.363 0.000 2.226 72 I HA -0.229 3.945 4.170 0.007 0.000 0.245 72 I C 2.718 178.894 176.117 0.098 0.000 1.100 72 I CA 1.996 63.428 61.300 0.219 0.000 1.374 72 I CB -1.655 36.484 38.000 0.231 0.000 1.057 72 I HN 0.315 nan 8.210 nan 0.000 0.413 73 A N 0.284 123.141 122.820 0.062 0.000 1.908 73 A HA -0.268 4.056 4.320 0.007 0.000 0.218 73 A C 2.303 179.858 177.584 -0.047 0.000 1.181 73 A CA 1.518 53.543 52.037 -0.019 0.000 0.627 73 A CB -1.084 17.879 19.000 -0.061 0.000 0.818 73 A HN 0.376 nan 8.150 nan 0.000 0.445 74 F N 0.121 119.917 119.950 -0.256 0.000 2.234 74 F HA -0.024 4.507 4.527 0.007 0.000 0.299 74 F C 1.840 177.629 175.800 -0.019 0.000 1.087 74 F CA 1.244 59.128 58.000 -0.192 0.000 1.340 74 F CB -0.162 38.643 39.000 -0.325 0.000 1.031 74 F HN 0.127 nan 8.300 nan 0.000 0.500 75 L N -0.332 120.913 121.223 0.037 0.000 2.093 75 L HA -0.218 4.126 4.340 0.007 0.000 0.208 75 L C 2.341 179.120 176.870 -0.150 0.000 1.085 75 L CA 1.200 56.002 54.840 -0.062 0.000 0.755 75 L CB -0.557 41.460 42.059 -0.069 0.000 0.904 75 L HN 0.128 nan 8.230 nan 0.000 0.435 76 I N -1.242 119.241 120.570 -0.145 0.000 2.179 76 I HA -0.331 3.844 4.170 0.007 0.000 0.242 76 I C 2.432 178.329 176.117 -0.365 0.000 1.088 76 I CA 1.313 62.424 61.300 -0.316 0.000 1.357 76 I CB -0.357 37.457 38.000 -0.310 0.000 1.051 76 I HN 0.133 nan 8.210 nan 0.000 0.409 77 F N 2.315 122.021 119.950 -0.408 0.000 2.120 77 F HA -0.254 4.277 4.527 0.007 0.000 0.300 77 F C 2.235 177.783 175.800 -0.419 0.000 1.095 77 F CA 2.052 59.805 58.000 -0.412 0.000 1.249 77 F CB -0.328 38.407 39.000 -0.443 0.000 0.995 77 F HN 0.078 nan 8.300 nan 0.000 0.480 78 I N -2.399 117.874 120.570 -0.494 0.000 3.111 78 I HA -0.031 4.143 4.170 0.007 0.000 0.272 78 I C 1.028 176.950 176.117 -0.325 0.000 1.268 78 I CA 1.021 62.041 61.300 -0.468 0.000 1.467 78 I CB -0.583 37.191 38.000 -0.377 0.000 1.087 78 I HN 0.062 nan 8.210 nan 0.000 0.467 79 N N 1.006 119.532 118.700 -0.291 0.000 2.214 79 N HA 0.227 4.971 4.740 0.007 0.000 0.214 79 N C 0.463 175.862 175.510 -0.186 0.000 1.132 79 N CA -0.159 52.795 53.050 -0.159 0.000 0.856 79 N CB 0.718 39.204 38.487 -0.002 0.000 1.020 79 N HN 0.209 nan 8.380 nan 0.000 0.509 80 L N 0.293 121.314 121.223 -0.335 0.000 2.506 80 L HA 0.465 4.810 4.340 0.007 0.000 0.199 80 L C 1.096 177.860 176.870 -0.177 0.000 1.178 80 L CA 0.497 55.152 54.840 -0.308 0.000 0.868 80 L CB -0.165 41.654 42.059 -0.401 0.000 1.451 80 L HN 0.241 nan 8.230 nan 0.000 0.526 81 G N -2.191 106.523 108.800 -0.144 0.000 2.368 81 G HA2 0.248 4.212 3.960 0.007 0.000 0.301 81 G HA3 0.248 4.212 3.960 0.007 0.000 0.301 81 G C -0.014 174.849 174.900 -0.062 0.000 1.640 81 G CA 0.022 45.066 45.100 -0.093 0.000 0.941 81 G HN 0.569 nan 8.290 nan 0.000 0.695 82 S N 0.179 115.846 115.700 -0.056 0.000 2.453 82 S HA -0.050 4.424 4.470 0.007 0.000 0.231 82 S C 1.534 176.117 174.600 -0.028 0.000 1.005 82 S CA 1.661 59.837 58.200 -0.041 0.000 0.949 82 S CB -0.067 63.110 63.200 -0.039 0.000 0.774 82 S HN 0.847 nan 8.310 nan 0.000 0.510 83 D N 0.686 121.072 120.400 -0.023 0.000 2.352 83 D HA 0.056 4.700 4.640 0.007 0.000 0.232 83 D C 0.479 176.777 176.300 -0.002 0.000 1.055 83 D CA -0.125 53.866 54.000 -0.015 0.000 0.891 83 D CB -0.561 40.229 40.800 -0.015 0.000 0.897 83 D HN 0.352 nan 8.370 nan 0.000 0.529 84 M N 1.843 121.450 119.600 0.011 0.000 2.246 84 M HA 0.023 4.508 4.480 0.007 0.000 0.350 84 M C 0.223 176.549 176.300 0.044 0.000 1.406 84 M CA -0.150 55.177 55.300 0.045 0.000 1.089 84 M CB 0.516 33.165 32.600 0.081 0.000 1.782 84 M HN 0.078 nan 8.290 nan 0.000 0.457 85 S N 3.542 119.266 115.700 0.040 0.000 2.600 85 S HA 0.152 4.626 4.470 0.007 0.000 0.265 85 S C 0.963 175.605 174.600 0.071 0.000 1.325 85 S CA -1.034 57.187 58.200 0.034 0.000 1.002 85 S CB 1.181 64.386 63.200 0.009 0.000 0.921 85 S HN 0.631 nan 8.310 nan 0.000 0.554 86 V N 2.055 122.012 119.914 0.072 0.000 2.407 86 V HA -0.142 3.983 4.120 0.007 0.000 0.248 86 V C 2.530 178.625 176.094 0.002 0.000 1.055 86 V CA 1.757 64.121 62.300 0.107 0.000 1.049 86 V CB -0.921 30.963 31.823 0.101 0.000 0.662 86 V HN 0.802 nan 8.190 nan 0.000 0.455 87 V N -0.228 119.669 119.914 -0.027 0.000 2.255 87 V HA -0.395 3.729 4.120 0.007 0.000 0.247 87 V C 2.432 178.486 176.094 -0.068 0.000 1.051 87 V CA 2.647 64.908 62.300 -0.064 0.000 1.018 87 V CB -0.663 31.125 31.823 -0.059 0.000 0.641 87 V HN 0.643 nan 8.190 nan 0.000 0.445 88 Q N -0.122 119.655 119.800 -0.038 0.000 2.084 88 Q HA -0.140 4.205 4.340 0.007 0.000 0.202 88 Q C 2.246 178.267 176.000 0.035 0.000 0.978 88 Q CA 1.946 57.706 55.803 -0.072 0.000 0.844 88 Q CB -0.523 28.201 28.738 -0.023 0.000 0.898 88 Q HN 0.646 nan 8.270 nan 0.000 0.426 89 G N 1.054 109.962 108.800 0.181 0.000 2.446 89 G HA2 -0.253 3.711 3.960 0.007 0.000 0.217 89 G HA3 -0.253 3.711 3.960 0.007 0.000 0.217 89 G C 1.357 176.398 174.900 0.236 0.000 1.168 89 G CA 0.925 46.225 45.100 0.334 0.000 0.771 89 G HN 0.340 nan 8.290 nan 0.000 0.551 90 L N 0.376 121.597 121.223 -0.003 0.000 2.141 90 L HA -0.048 4.297 4.340 0.007 0.000 0.209 90 L C 2.681 179.521 176.870 -0.050 0.000 1.094 90 L CA 0.618 55.381 54.840 -0.128 0.000 0.763 90 L CB -0.381 41.508 42.059 -0.283 0.000 0.908 90 L HN 0.119 nan 8.230 nan 0.000 0.437 91 N N 0.101 118.750 118.700 -0.086 0.000 2.120 91 N HA -0.161 4.583 4.740 0.007 0.000 0.188 91 N C 1.807 177.250 175.510 -0.112 0.000 1.024 91 N CA 1.447 54.409 53.050 -0.146 0.000 0.852 91 N CB -0.373 37.955 38.487 -0.266 0.000 1.003 91 N HN 0.254 nan 8.380 nan 0.000 0.424 92 F N 0.487 120.439 119.950 0.004 0.000 2.134 92 F HA -0.126 4.405 4.527 0.007 0.000 0.299 92 F C 2.180 178.007 175.800 0.045 0.000 1.097 92 F CA 0.256 58.267 58.000 0.017 0.000 1.264 92 F CB -0.220 38.797 39.000 0.027 0.000 1.001 92 F HN 0.020 nan 8.300 nan 0.000 0.479 93 L N 0.554 121.929 121.223 0.253 0.000 2.017 93 L HA -0.081 4.263 4.340 0.007 0.000 0.208 93 L C 2.447 179.403 176.870 0.144 0.000 1.073 93 L CA 2.214 57.172 54.840 0.197 0.000 0.745 93 L CB -1.460 40.713 42.059 0.189 0.000 0.894 93 L HN 0.097 nan 8.230 nan 0.000 0.432 94 G N -1.217 107.634 108.800 0.086 0.000 2.422 94 G HA2 -0.248 3.716 3.960 0.007 0.000 0.218 94 G HA3 -0.248 3.716 3.960 0.007 0.000 0.218 94 G C 1.592 176.538 174.900 0.076 0.000 1.146 94 G CA 0.783 45.920 45.100 0.062 0.000 0.769 94 G HN 0.649 nan 8.290 nan 0.000 0.547 95 A N 1.197 124.063 122.820 0.077 0.000 1.972 95 A HA -0.006 4.318 4.320 0.007 0.000 0.219 95 A C 2.686 180.338 177.584 0.114 0.000 1.169 95 A CA 2.380 54.464 52.037 0.079 0.000 0.635 95 A CB -0.572 18.474 19.000 0.077 0.000 0.810 95 A HN 0.747 nan 8.150 nan 0.000 0.446 96 S N -0.274 115.514 115.700 0.147 0.000 2.461 96 S HA 0.025 4.499 4.470 0.007 0.000 0.228 96 S C 1.784 176.481 174.600 0.162 0.000 1.005 96 S CA 0.950 59.242 58.200 0.153 0.000 0.942 96 S CB -0.612 62.685 63.200 0.162 0.000 0.776 96 S HN 0.470 nan 8.310 nan 0.000 0.514 97 L N 1.278 122.611 121.223 0.183 0.000 2.017 97 L HA 0.029 4.374 4.340 0.007 0.000 0.208 97 L C -0.520 176.515 176.870 0.276 0.000 1.073 97 L CA 1.137 56.136 54.840 0.266 0.000 0.745 97 L CB -1.924 40.287 42.059 0.252 0.000 0.894 97 L HN 0.253 nan 8.230 nan 0.000 0.432 98 P HA -0.213 nan 4.420 nan 0.000 0.214 98 P C 1.779 179.205 177.300 0.209 0.000 1.163 98 P CA 1.380 64.593 63.100 0.189 0.000 0.889 98 P CB 0.044 31.823 31.700 0.132 0.000 0.790 99 I N -0.516 120.171 120.570 0.196 0.000 2.315 99 I HA -0.142 4.032 4.170 0.007 0.000 0.248 99 I C 2.022 178.249 176.117 0.182 0.000 1.117 99 I CA 0.963 62.401 61.300 0.230 0.000 1.404 99 I CB -1.323 36.851 38.000 0.291 0.000 1.071 99 I HN -0.175 nan 8.210 nan 0.000 0.419 100 A N 0.033 122.911 122.820 0.095 0.000 1.873 100 A HA -0.240 4.085 4.320 0.007 0.000 0.218 100 A C 2.164 179.613 177.584 -0.226 0.000 1.193 100 A CA 2.337 54.309 52.037 -0.107 0.000 0.629 100 A CB -1.244 17.555 19.000 -0.334 0.000 0.826 100 A HN 0.447 nan 8.150 nan 0.000 0.447 101 F N -0.052 119.999 119.950 0.169 0.000 2.446 101 F HA -0.008 4.524 4.527 0.007 0.000 0.292 101 F C 2.837 178.830 175.800 0.321 0.000 1.096 101 F CA 1.260 59.391 58.000 0.217 0.000 1.438 101 F CB -0.388 38.696 39.000 0.140 0.000 1.107 101 F HN 0.333 nan 8.300 nan 0.000 0.546 102 T N -2.304 112.477 114.554 0.378 0.000 2.867 102 T HA -0.043 4.311 4.350 0.007 0.000 0.268 102 T C 2.322 177.206 174.700 0.307 0.000 1.057 102 T CA 1.171 63.469 62.100 0.331 0.000 1.136 102 T CB -1.080 67.951 68.868 0.273 0.000 0.874 102 T HN 0.269 nan 8.240 nan 0.000 0.466 103 G N 1.767 110.722 108.800 0.258 0.000 2.421 103 G HA2 -0.084 3.880 3.960 0.007 0.000 0.216 103 G HA3 -0.084 3.880 3.960 0.007 0.000 0.216 103 G C 1.432 176.427 174.900 0.159 0.000 1.171 103 G CA 0.968 46.196 45.100 0.213 0.000 0.775 103 G HN 0.477 nan 8.290 nan 0.000 0.543 104 L N -0.318 120.984 121.223 0.132 0.000 1.970 104 L HA 0.065 4.410 4.340 0.007 0.000 0.212 104 L C 2.578 179.419 176.870 -0.049 0.000 1.071 104 L CA 1.863 56.706 54.840 0.006 0.000 0.751 104 L CB -0.728 41.296 42.059 -0.060 0.000 0.889 104 L HN 0.212 nan 8.230 nan 0.000 0.432 105 F N -0.403 119.643 119.950 0.160 0.000 2.234 105 F HA -0.104 4.428 4.527 0.007 0.000 0.296 105 F C 2.794 178.663 175.800 0.116 0.000 1.089 105 F CA 1.239 59.317 58.000 0.130 0.000 1.343 105 F CB -0.800 38.273 39.000 0.123 0.000 1.040 105 F HN 0.308 nan 8.300 nan 0.000 0.498 106 S N -0.212 115.671 115.700 0.304 0.000 2.406 106 S HA -0.044 4.430 4.470 0.007 0.000 0.228 106 S C 2.355 177.057 174.600 0.169 0.000 1.020 106 S CA 0.975 59.319 58.200 0.240 0.000 0.965 106 S CB -1.221 62.143 63.200 0.274 0.000 0.798 106 S HN 0.322 nan 8.310 nan 0.000 0.488 107 G N 2.029 110.909 108.800 0.134 0.000 2.421 107 G HA2 -0.079 3.885 3.960 0.007 0.000 0.216 107 G HA3 -0.079 3.885 3.960 0.007 0.000 0.216 107 G C 1.414 176.349 174.900 0.058 0.000 1.171 107 G CA 1.027 46.173 45.100 0.077 0.000 0.775 107 G HN 0.564 nan 8.290 nan 0.000 0.543 108 I N 1.307 121.909 120.570 0.053 0.000 2.202 108 I HA -0.132 4.042 4.170 0.007 0.000 0.242 108 I C 3.298 179.458 176.117 0.070 0.000 1.091 108 I CA 0.993 62.318 61.300 0.043 0.000 1.368 108 I CB -0.213 37.796 38.000 0.016 0.000 1.058 108 I HN 0.239 nan 8.210 nan 0.000 0.410 109 A N -0.061 122.823 122.820 0.107 0.000 1.902 109 A HA -0.293 4.032 4.320 0.007 0.000 0.217 109 A C 2.308 179.946 177.584 0.090 0.000 1.181 109 A CA 1.908 54.007 52.037 0.104 0.000 0.623 109 A CB -0.718 18.358 19.000 0.127 0.000 0.818 109 A HN 0.509 nan 8.150 nan 0.000 0.443 110 Q N -0.771 119.089 119.800 0.099 0.000 2.119 110 Q HA -0.081 4.264 4.340 0.007 0.000 0.201 110 Q C 2.037 178.075 176.000 0.063 0.000 0.972 110 Q CA 1.379 57.236 55.803 0.090 0.000 0.847 110 Q CB -0.485 28.309 28.738 0.094 0.000 0.903 110 Q HN 0.597 nan 8.270 nan 0.000 0.433 111 G N 0.842 109.672 108.800 0.050 0.000 2.442 111 G HA2 -0.260 3.705 3.960 0.007 0.000 0.219 111 G HA3 -0.260 3.705 3.960 0.007 0.000 0.219 111 G C 1.266 176.186 174.900 0.035 0.000 1.141 111 G CA 0.842 45.962 45.100 0.034 0.000 0.763 111 G HN 0.293 nan 8.290 nan 0.000 0.554 112 K N -0.118 120.306 120.400 0.040 0.000 2.057 112 K HA 0.008 4.332 4.320 0.007 0.000 0.206 112 K C 2.556 179.177 176.600 0.036 0.000 1.050 112 K CA 1.034 57.342 56.287 0.035 0.000 0.935 112 K CB -0.187 32.334 32.500 0.035 0.000 0.715 112 K HN 0.231 nan 8.250 nan 0.000 0.439 113 V N 1.240 121.183 119.914 0.048 0.000 2.358 113 V HA -0.204 3.921 4.120 0.007 0.000 0.246 113 V C 2.327 178.464 176.094 0.072 0.000 1.047 113 V CA 1.952 64.287 62.300 0.059 0.000 1.035 113 V CB -0.649 31.226 31.823 0.086 0.000 0.658 113 V HN 0.329 nan 8.190 nan 0.000 0.452 114 A N 0.232 123.089 122.820 0.063 0.000 1.902 114 A HA -0.084 4.240 4.320 0.007 0.000 0.217 114 A C 2.433 180.041 177.584 0.041 0.000 1.181 114 A CA 2.000 54.068 52.037 0.052 0.000 0.623 114 A CB -0.779 18.241 19.000 0.032 0.000 0.818 114 A HN 0.555 nan 8.150 nan 0.000 0.443 115 A N -0.103 122.737 122.820 0.033 0.000 1.933 115 A HA 0.145 4.469 4.320 0.007 0.000 0.218 115 A C 2.473 180.076 177.584 0.031 0.000 1.175 115 A CA 2.061 54.114 52.037 0.027 0.000 0.628 115 A CB -0.956 18.057 19.000 0.022 0.000 0.814 115 A HN 1.073 nan 8.150 nan 0.000 0.444 116 A N -0.544 122.297 122.820 0.035 0.000 1.972 116 A HA 0.146 4.470 4.320 0.007 0.000 0.219 116 A C 2.334 179.951 177.584 0.056 0.000 1.169 116 A CA 1.743 53.800 52.037 0.034 0.000 0.635 116 A CB -1.234 17.776 19.000 0.017 0.000 0.810 116 A HN 0.741 nan 8.150 nan 0.000 0.446 117 G N -0.116 108.730 108.800 0.077 0.000 2.443 117 G HA2 -0.121 3.844 3.960 0.007 0.000 0.219 117 G HA3 -0.121 3.844 3.960 0.007 0.000 0.219 117 G C 1.321 176.260 174.900 0.064 0.000 1.131 117 G CA 0.920 46.078 45.100 0.097 0.000 0.775 117 G HN 0.388 nan 8.290 nan 0.000 0.547 118 I N 0.547 121.144 120.570 0.045 0.000 2.361 118 I HA -0.120 4.055 4.170 0.007 0.000 0.251 118 I C 2.676 178.816 176.117 0.039 0.000 1.133 118 I CA 1.026 62.346 61.300 0.034 0.000 1.413 118 I CB -0.625 37.391 38.000 0.026 0.000 1.073 118 I HN 0.199 nan 8.210 nan 0.000 0.424 119 Q N 0.371 120.196 119.800 0.042 0.000 2.172 119 Q HA -0.038 4.307 4.340 0.007 0.000 0.200 119 Q C 2.351 178.381 176.000 0.050 0.000 0.964 119 Q CA 1.086 56.913 55.803 0.040 0.000 0.855 119 Q CB -0.114 28.643 28.738 0.032 0.000 0.918 119 Q HN 0.528 nan 8.270 nan 0.000 0.444 120 I N 0.197 120.807 120.570 0.066 0.000 2.179 120 I HA -0.285 3.889 4.170 0.007 0.000 0.242 120 I C 2.182 178.342 176.117 0.071 0.000 1.088 120 I CA 0.630 61.978 61.300 0.081 0.000 1.357 120 I CB -0.344 37.723 38.000 0.112 0.000 1.051 120 I HN 0.163 nan 8.210 nan 0.000 0.409 121 L N 1.321 122.578 121.223 0.057 0.000 2.042 121 L HA -0.185 4.159 4.340 0.007 0.000 0.210 121 L C 2.551 179.446 176.870 0.041 0.000 1.076 121 L CA 2.154 57.020 54.840 0.043 0.000 0.749 121 L CB -0.857 41.220 42.059 0.030 0.000 0.893 121 L HN 0.207 nan 8.230 nan 0.000 0.432 122 A N -0.892 121.952 122.820 0.040 0.000 1.877 122 A HA -0.165 4.159 4.320 0.007 0.000 0.216 122 A C 2.261 179.868 177.584 0.038 0.000 1.186 122 A CA 1.830 53.889 52.037 0.036 0.000 0.620 122 A CB -0.348 18.672 19.000 0.033 0.000 0.822 122 A HN 0.437 nan 8.150 nan 0.000 0.443 123 K N -1.004 119.423 120.400 0.044 0.000 2.244 123 K HA 0.122 4.447 4.320 0.007 0.000 0.200 123 K C -0.036 176.600 176.600 0.060 0.000 1.052 123 K CA 0.588 56.901 56.287 0.045 0.000 0.980 123 K CB 0.333 32.856 32.500 0.040 0.000 0.838 123 K HN 0.248 nan 8.250 nan 0.000 0.481 124 K N 1.479 121.927 120.400 0.080 0.000 2.954 124 K HA 0.202 4.526 4.320 0.007 0.000 0.171 124 K C -2.320 174.348 176.600 0.113 0.000 1.079 124 K CA -1.296 55.069 56.287 0.128 0.000 0.908 124 K CB 1.665 34.279 32.500 0.190 0.000 1.142 124 K HN -0.136 nan 8.250 nan 0.000 0.613 125 P HA -0.234 nan 4.420 nan 0.000 0.219 125 P C 1.055 178.350 177.300 -0.008 0.000 1.146 125 P CA 1.330 64.447 63.100 0.028 0.000 0.808 125 P CB 0.321 32.031 31.700 0.016 0.000 0.779 126 E N -0.393 119.776 120.200 -0.051 0.000 2.418 126 E HA -0.187 4.168 4.350 0.007 0.000 0.197 126 E C 0.900 177.313 176.600 -0.312 0.000 1.026 126 E CA 1.054 57.345 56.400 -0.182 0.000 0.862 126 E CB -0.961 28.597 29.700 -0.236 0.000 0.799 126 E HN 0.448 nan 8.360 nan 0.000 0.518 127 H N -0.177 118.891 119.070 -0.005 0.000 2.505 127 H HA 0.421 4.980 4.556 0.005 0.000 0.286 127 H C 1.464 176.779 175.328 -0.020 0.000 1.072 127 H CA 0.418 56.459 56.048 -0.012 0.000 1.141 127 H CB 0.752 30.515 29.762 0.002 0.000 1.550 127 H HN 0.284 nan 8.280 nan 0.000 0.547 128 A N 0.607 123.456 122.820 0.049 0.000 1.978 128 A HA -0.161 4.164 4.320 0.007 0.000 0.220 128 A C 2.365 179.947 177.584 -0.004 0.000 1.170 128 A CA 1.867 53.920 52.037 0.026 0.000 0.636 128 A CB -0.615 18.387 19.000 0.004 0.000 0.810 128 A HN 0.249 nan 8.150 nan 0.000 0.448 129 T N 0.002 114.541 114.554 -0.024 0.000 2.833 129 T HA -0.141 4.213 4.350 0.007 0.000 0.269 129 T C 1.824 176.462 174.700 -0.102 0.000 1.054 129 T CA 1.712 63.779 62.100 -0.054 0.000 1.135 129 T CB -0.197 68.639 68.868 -0.054 0.000 0.869 129 T HN 0.612 nan 8.240 nan 0.000 0.466 130 K N 0.563 120.894 120.400 -0.115 0.000 2.097 130 K HA -0.037 4.288 4.320 0.007 0.000 0.206 130 K C 2.637 178.998 176.600 -0.400 0.000 1.049 130 K CA 1.219 57.321 56.287 -0.310 0.000 0.933 130 K CB -0.435 31.931 32.500 -0.222 0.000 0.717 130 K HN 0.377 nan 8.250 nan 0.000 0.442 131 G N 1.478 110.229 108.800 -0.082 0.000 2.422 131 G HA2 -0.216 3.749 3.960 0.007 0.000 0.218 131 G HA3 -0.216 3.749 3.960 0.007 0.000 0.218 131 G C 1.511 176.436 174.900 0.042 0.000 1.146 131 G CA 0.589 45.738 45.100 0.082 0.000 0.769 131 G HN 0.130 nan 8.290 nan 0.000 0.547 132 I N 0.494 121.050 120.570 -0.023 0.000 2.179 132 I HA -0.153 4.021 4.170 0.007 0.000 0.242 132 I C 2.643 178.741 176.117 -0.032 0.000 1.088 132 I CA 0.866 62.153 61.300 -0.021 0.000 1.357 132 I CB -0.170 37.807 38.000 -0.039 0.000 1.051 132 I HN 0.148 nan 8.210 nan 0.000 0.409 133 I N 0.006 120.506 120.570 -0.116 0.000 2.179 133 I HA -0.304 3.870 4.170 0.007 0.000 0.242 133 I C 2.374 178.468 176.117 -0.039 0.000 1.088 133 I CA 1.682 62.904 61.300 -0.130 0.000 1.357 133 I CB -0.406 37.452 38.000 -0.236 0.000 1.051 133 I HN 0.092 nan 8.210 nan 0.000 0.409 134 F N 0.824 120.789 119.950 0.026 0.000 2.095 134 F HA -0.300 4.230 4.527 0.004 0.000 0.298 134 F C 2.668 178.492 175.800 0.039 0.000 1.104 134 F CA 0.962 58.981 58.000 0.032 0.000 1.232 134 F CB -0.456 38.560 39.000 0.027 0.000 0.987 134 F HN 0.056 nan 8.300 nan 0.000 0.475 135 A N 0.001 122.952 122.820 0.218 0.000 1.930 135 A HA -0.035 4.290 4.320 0.007 0.000 0.217 135 A C 2.281 179.929 177.584 0.108 0.000 1.175 135 A CA 1.366 53.487 52.037 0.139 0.000 0.627 135 A CB -1.075 17.984 19.000 0.097 0.000 0.815 135 A HN 0.319 nan 8.150 nan 0.000 0.443 136 A N -0.884 121.984 122.820 0.079 0.000 2.019 136 A HA -0.072 4.252 4.320 0.007 0.000 0.219 136 A C 2.006 179.630 177.584 0.066 0.000 1.164 136 A CA 1.673 53.742 52.037 0.054 0.000 0.644 136 A CB -0.456 18.555 19.000 0.020 0.000 0.805 136 A HN 0.414 nan 8.150 nan 0.000 0.449 137 M N -0.332 119.330 119.600 0.104 0.000 2.358 137 M HA -0.069 4.416 4.480 0.007 0.000 0.264 137 M C 1.890 178.290 176.300 0.166 0.000 1.064 137 M CA 1.056 56.429 55.300 0.121 0.000 1.093 137 M CB -1.140 31.562 32.600 0.169 0.000 1.401 137 M HN 0.253 nan 8.290 nan 0.000 0.440 138 V N -0.479 119.547 119.914 0.187 0.000 2.871 138 V HA -0.147 3.978 4.120 0.007 0.000 0.256 138 V C 2.246 178.462 176.094 0.204 0.000 1.082 138 V CA 1.266 63.728 62.300 0.270 0.000 1.105 138 V CB -0.758 31.192 31.823 0.211 0.000 0.713 138 V HN 0.331 nan 8.190 nan 0.000 0.473 139 E N 1.081 121.339 120.200 0.096 0.000 2.160 139 E HA -0.205 4.149 4.350 0.007 0.000 0.195 139 E C 2.124 178.701 176.600 -0.037 0.000 0.991 139 E CA 1.884 58.326 56.400 0.069 0.000 0.810 139 E CB -0.497 29.238 29.700 0.059 0.000 0.742 139 E HN 0.586 nan 8.360 nan 0.000 0.466 140 T N -0.221 114.193 114.554 -0.234 0.000 2.649 140 T HA -0.253 4.101 4.350 0.007 0.000 0.268 140 T C 1.354 175.723 174.700 -0.552 0.000 1.036 140 T CA 2.049 63.840 62.100 -0.514 0.000 1.157 140 T CB -0.606 67.724 68.868 -0.896 0.000 0.861 140 T HN 0.375 nan 8.240 nan 0.000 0.445 141 Y N 0.896 121.246 120.300 0.083 0.000 2.395 141 Y HA 0.270 4.824 4.550 0.006 0.000 0.293 141 Y C 2.659 178.629 175.900 0.116 0.000 1.123 141 Y CA 0.272 58.427 58.100 0.091 0.000 1.227 141 Y CB -0.532 37.983 38.460 0.092 0.000 1.012 141 Y HN 0.199 nan 8.280 nan 0.000 0.552 142 A N 0.488 123.425 122.820 0.195 0.000 1.898 142 A HA -0.107 4.217 4.320 0.007 0.000 0.216 142 A C 2.145 179.767 177.584 0.063 0.000 1.181 142 A CA 1.389 53.555 52.037 0.215 0.000 0.620 142 A CB -0.906 18.291 19.000 0.329 0.000 0.819 142 A HN 0.474 nan 8.150 nan 0.000 0.442 143 I N -0.223 120.315 120.570 -0.054 0.000 2.252 143 I HA -0.249 3.926 4.170 0.007 0.000 0.245 143 I C 2.327 178.428 176.117 -0.026 0.000 1.102 143 I CA 1.038 62.237 61.300 -0.167 0.000 1.385 143 I CB -0.326 37.582 38.000 -0.154 0.000 1.064 143 I HN 0.291 nan 8.210 nan 0.000 0.414 144 L N 0.333 121.552 121.223 -0.007 0.000 2.046 144 L HA -0.146 4.199 4.340 0.007 0.000 0.208 144 L C 2.697 179.614 176.870 0.078 0.000 1.077 144 L CA 1.621 56.482 54.840 0.034 0.000 0.747 144 L CB -1.236 40.856 42.059 0.056 0.000 0.896 144 L HN 0.324 nan 8.230 nan 0.000 0.432 145 G N -0.315 108.559 108.800 0.123 0.000 2.418 145 G HA2 -0.326 3.638 3.960 0.007 0.000 0.217 145 G HA3 -0.326 3.638 3.960 0.007 0.000 0.217 145 G C 1.485 176.478 174.900 0.155 0.000 1.158 145 G CA 0.572 45.764 45.100 0.152 0.000 0.771 145 G HN 0.289 nan 8.290 nan 0.000 0.545 146 F N 1.372 121.311 119.950 -0.019 0.000 2.095 146 F HA -0.101 4.431 4.527 0.007 0.000 0.298 146 F C 2.667 178.483 175.800 0.028 0.000 1.104 146 F CA 1.474 59.451 58.000 -0.038 0.000 1.232 146 F CB -0.370 38.439 39.000 -0.318 0.000 0.987 146 F HN 0.008 nan 8.300 nan 0.000 0.475 147 V N 0.706 120.583 119.914 -0.063 0.000 2.295 147 V HA -0.310 3.814 4.120 0.007 0.000 0.246 147 V C 2.501 178.565 176.094 -0.051 0.000 1.049 147 V CA 1.640 63.866 62.300 -0.123 0.000 1.024 147 V CB -0.664 31.132 31.823 -0.045 0.000 0.648 147 V HN 0.315 nan 8.190 nan 0.000 0.447 148 I N 0.012 120.579 120.570 -0.004 0.000 2.179 148 I HA -0.184 3.990 4.170 0.007 0.000 0.242 148 I C 2.620 178.746 176.117 0.014 0.000 1.088 148 I CA 1.601 62.912 61.300 0.018 0.000 1.357 148 I CB -1.406 36.617 38.000 0.039 0.000 1.051 148 I HN 0.279 nan 8.210 nan 0.000 0.409 149 S N 0.692 116.398 115.700 0.010 0.000 2.370 149 S HA -0.212 4.262 4.470 0.007 0.000 0.226 149 S C 1.968 176.547 174.600 -0.035 0.000 1.033 149 S CA 1.357 59.563 58.200 0.010 0.000 1.011 149 S CB -0.526 62.701 63.200 0.046 0.000 0.852 149 S HN 0.388 nan 8.310 nan 0.000 0.457 150 F N 1.984 121.757 119.950 -0.295 0.000 2.069 150 F HA -0.123 4.409 4.527 0.008 0.000 0.298 150 F C 1.905 177.615 175.800 -0.149 0.000 1.113 150 F CA 1.395 59.210 58.000 -0.308 0.000 1.214 150 F CB -0.290 38.391 39.000 -0.531 0.000 0.978 150 F HN 0.108 nan 8.300 nan 0.000 0.474 151 L N -0.328 120.968 121.223 0.122 0.000 2.046 151 L HA -0.260 4.085 4.340 0.007 0.000 0.208 151 L C 2.415 179.267 176.870 -0.030 0.000 1.077 151 L CA 1.201 56.078 54.840 0.061 0.000 0.747 151 L CB -0.726 41.366 42.059 0.055 0.000 0.896 151 L HN 0.235 nan 8.230 nan 0.000 0.432 152 L N -1.251 119.950 121.223 -0.036 0.000 2.109 152 L HA -0.155 4.189 4.340 0.007 0.000 0.207 152 L C 2.472 179.286 176.870 -0.094 0.000 1.086 152 L CA 0.549 55.354 54.840 -0.058 0.000 0.760 152 L CB -0.330 41.712 42.059 -0.027 0.000 0.910 152 L HN 0.053 nan 8.230 nan 0.000 0.437 153 V N 0.192 120.062 119.914 -0.072 0.000 2.295 153 V HA -0.286 3.839 4.120 0.007 0.000 0.246 153 V C 2.324 178.379 176.094 -0.066 0.000 1.049 153 V CA 1.583 63.881 62.300 -0.003 0.000 1.024 153 V CB -0.350 31.464 31.823 -0.014 0.000 0.648 153 V HN 0.365 nan 8.190 nan 0.000 0.447 154 L N 0.025 121.150 121.223 -0.163 0.000 2.275 154 L HA -0.112 4.232 4.340 0.007 0.000 0.215 154 L C 1.973 178.775 176.870 -0.114 0.000 1.119 154 L CA 1.269 56.025 54.840 -0.141 0.000 0.790 154 L CB -0.501 41.465 42.059 -0.155 0.000 0.919 154 L HN 0.443 nan 8.230 nan 0.000 0.443 155 N N -0.373 118.246 118.700 -0.136 0.000 2.254 155 N HA 0.139 4.883 4.740 0.007 0.000 0.190 155 N C 0.831 176.211 175.510 -0.217 0.000 1.107 155 N CA 0.082 53.049 53.050 -0.138 0.000 0.869 155 N CB 0.715 39.143 38.487 -0.099 0.000 0.983 155 N HN 0.166 nan 8.380 nan 0.000 0.487 156 A N 0.000 122.600 122.820 -0.367 0.000 2.254 156 A HA 0.000 4.324 4.320 0.007 0.000 0.244 156 A CA 0.000 51.671 52.037 -0.611 0.000 0.836 156 A CB 0.000 18.138 19.000 -1.437 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486