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 3ofd_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 K N 0.046 120.466 120.400 0.033 0.000 1.966 2 K HA 0.550 4.870 4.320 0.000 0.000 0.252 2 K C -0.167 176.453 176.600 0.033 0.000 1.033 2 K CA -0.808 55.500 56.287 0.035 0.000 1.000 2 K CB 0.920 33.448 32.500 0.047 0.000 1.778 2 K HN 0.657 nan 8.250 nan 0.000 0.750 3 K N 0.203 120.627 120.400 0.040 0.000 2.646 3 K HA 0.553 4.873 4.320 0.000 0.000 0.270 3 K C -0.833 175.784 176.600 0.028 0.000 1.026 3 K CA -0.740 55.564 56.287 0.029 0.000 1.043 3 K CB 1.020 33.540 32.500 0.034 0.000 1.383 3 K HN 0.132 nan 8.250 nan 0.000 0.513 4 V N -0.309 119.598 119.914 -0.012 0.000 3.236 4 V HA 0.074 4.194 4.120 0.000 0.000 0.287 4 V C -1.677 174.302 176.094 -0.192 0.000 1.491 4 V CA -0.438 61.793 62.300 -0.115 0.000 1.037 4 V CB 2.245 33.967 31.823 -0.169 0.000 1.160 4 V HN 0.800 nan 8.190 nan 0.000 0.453 5 Q N 2.867 122.384 119.800 -0.471 0.000 2.084 5 Q HA 0.581 4.921 4.340 0.000 0.000 0.230 5 Q C 0.416 176.175 176.000 -0.402 0.000 0.806 5 Q CA 0.335 55.955 55.803 -0.305 0.000 1.083 5 Q CB 1.418 30.149 28.738 -0.010 0.000 1.208 5 Q HN 1.612 nan 8.270 nan 0.000 0.462 6 A N 0.441 122.940 122.820 -0.535 0.000 2.914 6 A HA -0.226 4.094 4.320 0.000 0.000 0.280 6 A C -0.534 176.915 177.584 -0.225 0.000 1.447 6 A CA 0.727 52.575 52.037 -0.315 0.000 0.759 6 A CB -2.570 16.338 19.000 -0.153 0.000 1.034 6 A HN 0.514 nan 8.150 nan 0.000 0.529 7 Y N -1.913 118.383 120.300 -0.007 0.000 2.458 7 Y HA 0.761 5.311 4.550 0.000 0.000 0.322 7 Y C 0.912 176.810 175.900 -0.003 0.000 1.259 7 Y CA -1.181 56.910 58.100 -0.015 0.000 1.302 7 Y CB 0.009 38.458 38.460 -0.018 0.000 1.314 7 Y HN 0.887 nan 8.280 nan 0.000 0.509 8 V N -0.747 119.298 119.914 0.219 0.000 3.513 8 V HA 0.744 4.864 4.120 0.000 0.000 0.297 8 V C -1.009 175.172 176.094 0.146 0.000 1.058 8 V CA -1.536 60.845 62.300 0.134 0.000 1.003 8 V CB 1.398 33.264 31.823 0.072 0.000 1.236 8 V HN 0.972 nan 8.190 nan 0.000 0.436 9 K N 0.854 121.317 120.400 0.104 0.000 2.530 9 K HA 0.478 4.798 4.320 0.000 0.000 0.338 9 K C -1.574 175.070 176.600 0.074 0.000 1.340 9 K CA -0.585 55.760 56.287 0.097 0.000 1.096 9 K CB 0.004 32.569 32.500 0.109 0.000 1.398 9 K HN 0.646 nan 8.250 nan 0.000 0.503 10 L N 1.347 122.613 121.223 0.072 0.000 2.849 10 L HA 0.501 4.841 4.340 0.000 0.000 0.230 10 L C -0.396 176.503 176.870 0.048 0.000 1.589 10 L CA -1.009 53.865 54.840 0.056 0.000 1.664 10 L CB 0.877 42.970 42.059 0.057 0.000 2.392 10 L HN 0.696 nan 8.230 nan 0.000 0.586 11 Q N -0.432 119.390 119.800 0.037 0.000 2.443 11 Q HA 0.645 4.985 4.340 0.000 0.000 0.241 11 Q C -1.939 174.070 176.000 0.016 0.000 0.880 11 Q CA -0.540 55.278 55.803 0.025 0.000 0.974 11 Q CB 1.458 30.209 28.738 0.021 0.000 1.482 11 Q HN 0.250 nan 8.270 nan 0.000 0.448 12 V N 0.512 120.431 119.914 0.007 0.000 3.188 12 V HA 0.848 4.968 4.120 0.000 0.000 0.305 12 V C -0.182 175.904 176.094 -0.013 0.000 1.232 12 V CA -0.738 61.563 62.300 0.001 0.000 1.043 12 V CB 2.033 33.859 31.823 0.006 0.000 1.068 12 V HN 0.982 nan 8.190 nan 0.000 0.439 13 A N 1.163 123.974 122.820 -0.014 0.000 2.573 13 A HA 0.428 4.748 4.320 0.000 0.000 0.250 13 A C 1.385 178.947 177.584 -0.036 0.000 1.049 13 A CA 0.643 52.666 52.037 -0.023 0.000 0.767 13 A CB -0.031 18.958 19.000 -0.019 0.000 0.965 13 A HN 1.781 nan 8.150 nan 0.000 0.514 14 A N 2.545 125.335 122.820 -0.049 0.000 2.264 14 A HA 0.265 4.585 4.320 0.000 0.000 0.207 14 A C 1.693 179.235 177.584 -0.070 0.000 1.196 14 A CA 1.459 53.453 52.037 -0.072 0.000 0.778 14 A CB -0.424 18.521 19.000 -0.091 0.000 0.779 14 A HN 1.320 nan 8.150 nan 0.000 0.483 15 G N -2.257 106.512 108.800 -0.051 0.000 2.748 15 G HA2 0.258 4.218 3.960 0.000 0.000 0.204 15 G HA3 0.258 4.218 3.960 0.000 0.000 0.204 15 G C 0.581 175.460 174.900 -0.034 0.000 1.095 15 G CA -0.152 44.922 45.100 -0.044 0.000 0.775 15 G HN 0.297 nan 8.290 nan 0.000 0.531 16 M N 2.492 122.075 119.600 -0.027 0.000 2.664 16 M HA 0.602 5.082 4.480 0.000 0.000 0.332 16 M C 0.823 177.115 176.300 -0.013 0.000 1.354 16 M CA -0.806 54.484 55.300 -0.016 0.000 1.399 16 M CB 0.427 33.020 32.600 -0.010 0.000 1.224 16 M HN 0.173 nan 8.290 nan 0.000 0.479 17 A N 3.174 125.985 122.820 -0.014 0.000 1.993 17 A HA 0.046 4.366 4.320 0.000 0.000 0.202 17 A C 1.674 179.267 177.584 0.016 0.000 1.461 17 A CA 0.651 52.683 52.037 -0.008 0.000 0.824 17 A CB -0.248 18.731 19.000 -0.035 0.000 1.024 17 A HN 0.608 nan 8.150 nan 0.000 0.507 18 N N 1.008 119.715 118.700 0.012 0.000 2.049 18 N HA -0.087 4.653 4.740 0.000 0.000 0.198 18 N C -1.437 174.088 175.510 0.025 0.000 1.030 18 N CA 1.959 55.021 53.050 0.021 0.000 0.870 18 N CB -1.309 37.186 38.487 0.013 0.000 1.045 18 N HN 0.326 nan 8.380 nan 0.000 0.434 19 P HA 0.004 nan 4.420 nan 0.000 0.286 19 P C 0.624 177.938 177.300 0.023 0.000 1.278 19 P CA 0.016 63.126 63.100 0.017 0.000 0.785 19 P CB 0.153 31.860 31.700 0.012 0.000 1.269 20 S N -0.933 114.778 115.700 0.019 0.000 2.427 20 S HA 0.088 4.558 4.470 0.000 0.000 0.224 20 S C -0.941 173.672 174.600 0.020 0.000 1.047 20 S CA 0.455 58.667 58.200 0.019 0.000 0.953 20 S CB -1.838 61.370 63.200 0.013 0.000 0.824 20 S HN 0.257 nan 8.310 nan 0.000 0.502 21 P HA -0.045 nan 4.420 nan 0.000 0.216 21 P C -1.510 175.804 177.300 0.023 0.000 1.153 21 P CA 1.166 64.276 63.100 0.017 0.000 0.858 21 P CB -1.046 30.661 31.700 0.012 0.000 0.789 22 P HA -0.064 nan 4.420 nan 0.000 0.239 22 P C 1.160 178.497 177.300 0.062 0.000 1.302 22 P CA 0.699 63.822 63.100 0.038 0.000 0.676 22 P CB -0.732 30.988 31.700 0.033 0.000 1.093 23 V N -3.232 116.742 119.914 0.101 0.000 4.690 23 V HA 0.454 4.574 4.120 0.000 0.000 0.267 23 V C 1.677 177.835 176.094 0.106 0.000 1.088 23 V CA 0.434 62.833 62.300 0.165 0.000 0.686 23 V CB -1.473 30.584 31.823 0.392 0.000 1.152 23 V HN 0.876 nan 8.190 nan 0.000 0.353 24 G N -0.138 108.720 108.800 0.097 0.000 2.677 24 G HA2 -0.276 3.684 3.960 0.000 0.000 0.321 24 G HA3 -0.276 3.684 3.960 0.000 0.000 0.321 24 G C -0.931 173.956 174.900 -0.022 0.000 1.181 24 G CA 0.564 45.671 45.100 0.012 0.000 0.965 24 G HN 0.800 nan 8.290 nan 0.000 0.548 25 P HA 0.226 nan 4.420 nan 0.000 0.234 25 P C 1.335 178.630 177.300 -0.008 0.000 1.162 25 P CA 2.209 65.303 63.100 -0.010 0.000 0.759 25 P CB -0.226 31.475 31.700 0.000 0.000 0.813 26 A N 0.060 122.879 122.820 -0.002 0.000 1.941 26 A HA 0.069 4.389 4.320 0.000 0.000 0.214 26 A C 1.383 178.959 177.584 -0.013 0.000 1.368 26 A CA 0.625 52.664 52.037 0.002 0.000 0.651 26 A CB -1.070 17.943 19.000 0.022 0.000 1.064 26 A HN 0.188 nan 8.150 nan 0.000 0.492 27 L N -0.650 120.559 121.223 -0.023 0.000 2.653 27 L HA 0.462 4.802 4.340 0.000 0.000 0.232 27 L C 1.298 178.096 176.870 -0.120 0.000 1.169 27 L CA 0.191 54.997 54.840 -0.057 0.000 0.951 27 L CB -1.377 40.654 42.059 -0.046 0.000 1.181 27 L HN 0.203 nan 8.230 nan 0.000 0.460 28 G N -1.135 107.602 108.800 -0.105 0.000 2.913 28 G HA2 -0.054 3.906 3.960 0.000 0.000 0.145 28 G HA3 -0.054 3.906 3.960 0.000 0.000 0.145 28 G C 0.088 174.932 174.900 -0.094 0.000 1.801 28 G CA -0.420 44.606 45.100 -0.124 0.000 1.033 28 G HN 0.328 nan 8.290 nan 0.000 0.495 29 Q N 0.623 120.384 119.800 -0.066 0.000 2.300 29 Q HA -0.248 4.092 4.340 0.000 0.000 0.367 29 Q C 1.018 176.990 176.000 -0.045 0.000 1.215 29 Q CA 1.686 57.461 55.803 -0.047 0.000 1.218 29 Q CB -0.574 28.145 28.738 -0.032 0.000 1.426 29 Q HN 0.861 nan 8.270 nan 0.000 0.304 30 Q N -1.880 117.888 119.800 -0.054 0.000 2.036 30 Q HA 0.157 4.497 4.340 0.000 0.000 0.154 30 Q C 0.411 176.388 176.000 -0.038 0.000 0.671 30 Q CA 0.429 56.207 55.803 -0.042 0.000 0.878 30 Q CB 0.089 28.802 28.738 -0.041 0.000 1.138 30 Q HN 0.261 nan 8.270 nan 0.000 0.321 31 G N 0.421 109.177 108.800 -0.073 0.000 4.024 31 G HA2 0.481 4.441 3.960 0.000 0.000 0.237 31 G HA3 0.481 4.441 3.960 0.000 0.000 0.237 31 G C -1.386 173.382 174.900 -0.220 0.000 3.869 31 G CA 0.205 45.277 45.100 -0.047 0.000 0.560 31 G HN 0.347 nan 8.290 nan 0.000 0.230 32 V N 1.157 120.875 119.914 -0.328 0.000 2.668 32 V HA 0.552 4.672 4.120 0.000 0.000 0.304 32 V C -1.196 174.606 176.094 -0.485 0.000 1.071 32 V CA -1.232 60.679 62.300 -0.648 0.000 0.894 32 V CB 2.090 33.525 31.823 -0.647 0.000 1.008 32 V HN 0.407 nan 8.190 nan 0.000 0.425 33 N N 4.420 122.800 118.700 -0.533 0.000 2.392 33 N HA 0.512 5.252 4.740 0.000 0.000 0.283 33 N C -0.818 174.601 175.510 -0.151 0.000 1.003 33 N CA -0.602 52.337 53.050 -0.186 0.000 0.892 33 N CB 2.425 40.961 38.487 0.081 0.000 1.193 33 N HN 0.435 nan 8.380 nan 0.000 0.487 34 I N 2.779 123.316 120.570 -0.055 0.000 2.347 34 I HA 0.213 4.383 4.170 0.000 0.000 0.294 34 I C 0.860 177.063 176.117 0.143 0.000 1.090 34 I CA 0.368 61.723 61.300 0.092 0.000 1.314 34 I CB 0.054 38.113 38.000 0.098 0.000 1.423 34 I HN 0.699 nan 8.210 nan 0.000 0.503 35 M N 4.416 124.143 119.600 0.212 0.000 1.561 35 M HA 0.028 4.508 4.480 0.000 0.000 0.298 35 M C 0.771 177.188 176.300 0.195 0.000 2.184 35 M CA -0.088 55.316 55.300 0.173 0.000 0.702 35 M CB 0.280 32.971 32.600 0.151 0.000 2.358 35 M HN 0.404 nan 8.290 nan 0.000 0.645 36 E N 1.419 121.757 120.200 0.230 0.000 2.511 36 E HA -0.103 4.247 4.350 0.000 0.000 0.196 36 E C 1.135 177.907 176.600 0.288 0.000 1.066 36 E CA 0.646 57.191 56.400 0.242 0.000 0.871 36 E CB -0.562 29.301 29.700 0.272 0.000 0.863 36 E HN 0.602 nan 8.360 nan 0.000 0.520 37 F N 1.259 121.287 119.950 0.131 0.000 2.456 37 F HA -0.006 4.521 4.527 0.000 0.000 0.298 37 F C 1.641 177.474 175.800 0.055 0.000 1.104 37 F CA 1.092 59.127 58.000 0.058 0.000 1.435 37 F CB 0.139 39.144 39.000 0.007 0.000 1.078 37 F HN 0.228 nan 8.300 nan 0.000 0.546 38 C N -2.522 116.712 119.300 -0.111 0.000 3.911 38 C HA 0.441 4.901 4.460 0.000 0.000 0.318 38 C C 1.564 176.515 174.990 -0.064 0.000 1.643 38 C CA -0.540 58.357 59.018 -0.202 0.000 1.845 38 C CB -0.635 26.997 27.740 -0.180 0.000 2.981 38 C HN 0.268 nan 8.230 nan 0.000 0.656 39 K N 2.032 122.441 120.400 0.015 0.000 2.312 39 K HA 0.477 4.797 4.320 0.000 0.000 0.230 39 K C 2.162 178.776 176.600 0.024 0.000 1.048 39 K CA 0.941 57.241 56.287 0.022 0.000 0.938 39 K CB -0.303 32.230 32.500 0.054 0.000 1.139 39 K HN 0.166 nan 8.250 nan 0.000 0.461 40 A N 0.499 123.365 122.820 0.076 0.000 2.209 40 A HA -0.072 4.248 4.320 0.000 0.000 0.212 40 A C 1.582 179.225 177.584 0.098 0.000 1.158 40 A CA 0.936 53.023 52.037 0.085 0.000 0.742 40 A CB -0.460 18.615 19.000 0.125 0.000 0.790 40 A HN 0.405 nan 8.150 nan 0.000 0.472 41 F N -0.201 119.676 119.950 -0.121 0.000 2.714 41 F HA 0.212 4.739 4.527 0.000 0.000 0.294 41 F C 1.525 177.173 175.800 -0.254 0.000 1.120 41 F CA 0.539 58.377 58.000 -0.270 0.000 1.398 41 F CB 0.115 38.762 39.000 -0.589 0.000 1.120 41 F HN 0.233 nan 8.300 nan 0.000 0.589 42 N N 0.568 119.106 118.700 -0.271 0.000 2.412 42 N HA 0.061 4.801 4.740 0.000 0.000 0.184 42 N C 1.655 177.022 175.510 -0.239 0.000 1.101 42 N CA 0.890 53.752 53.050 -0.313 0.000 0.881 42 N CB 0.202 38.571 38.487 -0.196 0.000 0.969 42 N HN 0.343 nan 8.380 nan 0.000 0.459 43 A N 0.211 122.926 122.820 -0.175 0.000 2.072 43 A HA 0.014 4.334 4.320 0.000 0.000 0.216 43 A C 2.117 179.610 177.584 -0.151 0.000 1.156 43 A CA 0.636 52.599 52.037 -0.122 0.000 0.701 43 A CB -0.160 18.805 19.000 -0.059 0.000 0.816 43 A HN 0.045 nan 8.150 nan 0.000 0.458 44 K N -0.221 120.040 120.400 -0.232 0.000 2.228 44 K HA -0.045 4.275 4.320 0.000 0.000 0.202 44 K C 1.591 177.992 176.600 -0.332 0.000 1.051 44 K CA 1.440 57.574 56.287 -0.254 0.000 0.960 44 K CB -0.368 31.960 32.500 -0.288 0.000 0.743 44 K HN 0.369 nan 8.250 nan 0.000 0.458 45 T N 1.677 115.969 114.554 -0.437 0.000 2.915 45 T HA -0.080 4.270 4.350 0.000 0.000 0.269 45 T C 0.838 175.414 174.700 -0.207 0.000 1.071 45 T CA 1.333 63.221 62.100 -0.352 0.000 1.132 45 T CB -0.020 68.625 68.868 -0.371 0.000 0.878 45 T HN 0.261 nan 8.240 nan 0.000 0.479 46 D N 0.648 120.944 120.400 -0.172 0.000 2.213 46 D HA 0.073 4.713 4.640 0.000 0.000 0.205 46 D C 1.616 177.861 176.300 -0.090 0.000 0.961 46 D CA 0.615 54.547 54.000 -0.113 0.000 0.853 46 D CB -0.087 40.658 40.800 -0.093 0.000 0.967 46 D HN 0.209 nan 8.370 nan 0.000 0.496 47 S N 0.111 115.753 115.700 -0.096 0.000 2.679 47 S HA 0.192 4.662 4.470 0.000 0.000 0.233 47 S C 1.584 176.145 174.600 -0.064 0.000 0.951 47 S CA -0.223 57.937 58.200 -0.066 0.000 0.973 47 S CB -0.033 63.136 63.200 -0.051 0.000 0.778 47 S HN 0.410 nan 8.310 nan 0.000 0.477 48 I N -1.354 119.168 120.570 -0.080 0.000 4.193 48 I HA 0.447 4.617 4.170 0.000 0.000 0.287 48 I C -0.265 175.816 176.117 -0.059 0.000 1.175 48 I CA -0.517 60.743 61.300 -0.067 0.000 1.320 48 I CB 0.547 38.498 38.000 -0.083 0.000 1.523 48 I HN 0.119 nan 8.210 nan 0.000 0.450 49 E N 1.922 122.078 120.200 -0.073 0.000 2.354 49 E HA 0.447 4.797 4.350 0.000 0.000 0.283 49 E C -1.449 175.111 176.600 -0.067 0.000 0.938 49 E CA -0.949 55.415 56.400 -0.060 0.000 0.777 49 E CB 1.988 31.656 29.700 -0.054 0.000 1.222 49 E HN -0.020 nan 8.360 nan 0.000 0.423 50 K N 2.038 122.407 120.400 -0.053 0.000 2.682 50 K HA 0.408 4.728 4.320 0.000 0.000 0.189 50 K C -0.431 176.143 176.600 -0.042 0.000 1.062 50 K CA -0.313 55.943 56.287 -0.052 0.000 0.997 50 K CB 1.275 33.747 32.500 -0.046 0.000 1.405 50 K HN 0.871 nan 8.250 nan 0.000 0.588 51 G N 1.527 110.301 108.800 -0.043 0.000 3.643 51 G HA2 0.210 4.170 3.960 0.000 0.000 0.232 51 G HA3 0.210 4.170 3.960 0.000 0.000 0.232 51 G C -1.316 173.564 174.900 -0.033 0.000 3.381 51 G CA -0.589 44.490 45.100 -0.034 0.000 0.783 51 G HN 0.271 nan 8.290 nan 0.000 0.357 52 L N -0.715 120.485 121.223 -0.039 0.000 4.168 52 L HA 0.429 4.769 4.340 0.000 0.000 0.240 52 L C -2.569 174.274 176.870 -0.044 0.000 1.025 52 L CA -0.575 54.244 54.840 -0.035 0.000 1.024 52 L CB 1.035 43.077 42.059 -0.029 0.000 1.660 52 L HN 0.032 nan 8.230 nan 0.000 0.427 53 P HA 0.314 nan 4.420 nan 0.000 0.266 53 P C -0.975 176.294 177.300 -0.052 0.000 1.193 53 P CA 0.342 63.414 63.100 -0.046 0.000 0.770 53 P CB 0.286 31.967 31.700 -0.031 0.000 0.836 54 I N 4.804 125.329 120.570 -0.074 0.000 2.406 54 I HA 0.329 4.499 4.170 0.000 0.000 0.290 54 I C -1.785 174.304 176.117 -0.047 0.000 0.999 54 I CA -2.346 58.906 61.300 -0.080 0.000 1.124 54 I CB 1.121 39.027 38.000 -0.157 0.000 1.289 54 I HN 0.294 nan 8.210 nan 0.000 0.441 55 P HA 0.110 nan 4.420 nan 0.000 0.272 55 P C -0.873 176.498 177.300 0.118 0.000 1.248 55 P CA -0.164 62.967 63.100 0.050 0.000 0.799 55 P CB 1.162 32.901 31.700 0.064 0.000 0.997 56 V N -0.018 119.976 119.914 0.134 0.000 2.888 56 V HA 0.455 4.575 4.120 0.000 0.000 0.309 56 V C -0.365 175.813 176.094 0.139 0.000 1.114 56 V CA -0.610 61.791 62.300 0.168 0.000 0.940 56 V CB 2.315 34.171 31.823 0.055 0.000 1.021 56 V HN 0.359 nan 8.190 nan 0.000 0.426 57 V N 5.585 125.564 119.914 0.108 0.000 3.145 57 V HA 0.762 4.882 4.120 0.000 0.000 0.311 57 V C -0.504 175.714 176.094 0.206 0.000 1.238 57 V CA -0.911 61.463 62.300 0.123 0.000 1.066 57 V CB 2.139 33.999 31.823 0.061 0.000 1.144 57 V HN 0.827 nan 8.190 nan 0.000 0.465 58 I N -0.013 120.530 120.570 -0.046 0.000 2.622 58 I HA 0.268 4.438 4.170 0.000 0.000 0.294 58 I C -1.572 174.417 176.117 -0.215 0.000 1.772 58 I CA 0.076 61.270 61.300 -0.177 0.000 1.042 58 I CB 2.273 40.072 38.000 -0.336 0.000 1.590 58 I HN 0.767 nan 8.210 nan 0.000 0.499 59 T N 4.822 119.271 114.554 -0.175 0.000 3.071 59 T HA 0.344 4.694 4.350 0.000 0.000 0.311 59 T C -0.524 173.888 174.700 -0.479 0.000 1.042 59 T CA -0.489 61.464 62.100 -0.245 0.000 1.028 59 T CB 2.349 71.028 68.868 -0.316 0.000 1.068 59 T HN 0.189 nan 8.240 nan 0.000 0.451 60 V N 4.571 124.374 119.914 -0.186 0.000 2.540 60 V HA 0.151 4.271 4.120 0.000 0.000 0.297 60 V C -0.271 175.538 176.094 -0.475 0.000 1.024 60 V CA 0.755 62.904 62.300 -0.252 0.000 1.105 60 V CB -0.531 31.286 31.823 -0.011 0.000 0.938 60 V HN 0.797 nan 8.190 nan 0.000 0.482 61 Y N 3.117 123.282 120.300 -0.225 0.000 2.502 61 Y HA 0.641 5.191 4.550 0.000 0.000 0.106 61 Y C 1.483 177.285 175.900 -0.163 0.000 0.968 61 Y CA 0.289 58.288 58.100 -0.170 0.000 1.766 61 Y CB -0.706 37.639 38.460 -0.193 0.000 1.112 61 Y HN 0.531 nan 8.280 nan 0.000 0.272 62 A N 0.190 123.032 122.820 0.036 0.000 3.187 62 A HA 0.126 4.446 4.320 0.000 0.000 0.172 62 A C -0.461 177.073 177.584 -0.083 0.000 1.530 62 A CA 1.022 53.039 52.037 -0.033 0.000 0.741 62 A CB -0.808 18.168 19.000 -0.041 0.000 1.079 62 A HN 0.529 nan 8.150 nan 0.000 0.486 63 D N 0.267 120.612 120.400 -0.093 0.000 2.454 63 D HA 0.483 5.123 4.640 0.000 0.000 0.247 63 D C -1.093 175.134 176.300 -0.121 0.000 1.129 63 D CA -0.097 53.847 54.000 -0.094 0.000 0.877 63 D CB 0.773 41.543 40.800 -0.051 0.000 1.082 63 D HN 0.396 nan 8.370 nan 0.000 0.537 64 R N 0.401 120.785 120.500 -0.193 0.000 3.055 64 R HA -0.126 4.215 4.340 0.000 0.000 0.265 64 R C -0.724 175.420 176.300 -0.259 0.000 0.947 64 R CA 0.312 56.301 56.100 -0.185 0.000 0.652 64 R CB -1.825 28.454 30.300 -0.034 0.000 1.367 64 R HN 0.300 nan 8.270 nan 0.000 0.441 65 S N 1.543 116.878 115.700 -0.609 0.000 2.616 65 S HA 0.637 5.107 4.470 0.000 0.000 0.276 65 S C -1.337 172.876 174.600 -0.645 0.000 1.159 65 S CA -0.819 57.140 58.200 -0.401 0.000 1.000 65 S CB 0.688 63.794 63.200 -0.156 0.000 1.117 65 S HN 0.286 nan 8.310 nan 0.000 0.464 66 F N 2.361 122.245 119.950 -0.111 0.000 2.518 66 F HA 0.497 5.024 4.527 0.000 0.000 0.323 66 F C 0.603 176.047 175.800 -0.593 0.000 1.129 66 F CA -0.638 57.160 58.000 -0.337 0.000 0.920 66 F CB 2.440 41.209 39.000 -0.386 0.000 1.160 66 F HN 0.302 nan 8.300 nan 0.000 0.440 67 T N 3.815 118.283 114.554 -0.143 0.000 2.829 67 T HA 0.619 4.969 4.350 0.000 0.000 0.282 67 T C -0.462 173.928 174.700 -0.516 0.000 0.990 67 T CA -0.358 61.523 62.100 -0.365 0.000 1.028 67 T CB 0.661 69.537 68.868 0.014 0.000 0.951 67 T HN 0.230 nan 8.240 nan 0.000 0.460 68 F N 0.818 120.753 119.950 -0.025 0.000 2.535 68 F HA 0.779 5.306 4.527 0.000 0.000 0.367 68 F C 0.445 176.242 175.800 -0.004 0.000 1.096 68 F CA -1.258 56.677 58.000 -0.109 0.000 1.088 68 F CB 0.830 39.632 39.000 -0.330 0.000 1.387 68 F HN 0.262 nan 8.300 nan 0.000 0.494 69 V N 0.817 120.871 119.914 0.234 0.000 3.161 69 V HA 0.205 4.325 4.120 0.000 0.000 0.263 69 V C -0.917 175.275 176.094 0.164 0.000 0.838 69 V CA -0.154 62.247 62.300 0.169 0.000 1.057 69 V CB 0.299 32.176 31.823 0.090 0.000 0.943 69 V HN 0.813 nan 8.190 nan 0.000 0.500 70 T N 6.435 121.117 114.554 0.213 0.000 2.834 70 T HA 0.304 4.654 4.350 0.000 0.000 0.298 70 T C 0.556 175.311 174.700 0.092 0.000 0.966 70 T CA 0.403 62.599 62.100 0.160 0.000 1.141 70 T CB 0.919 69.879 68.868 0.152 0.000 0.905 70 T HN 0.904 nan 8.240 nan 0.000 0.535 71 K N 2.000 122.443 120.400 0.071 0.000 3.862 71 K HA 0.560 4.880 4.320 0.000 0.000 0.243 71 K C 0.275 176.893 176.600 0.031 0.000 1.020 71 K CA -0.740 55.577 56.287 0.049 0.000 1.799 71 K CB 0.133 32.663 32.500 0.050 0.000 2.987 71 K HN 0.414 nan 8.250 nan 0.000 0.818 72 T N 2.433 117.003 114.554 0.027 0.000 2.812 72 T HA 0.379 4.729 4.350 0.000 0.000 0.282 72 T C -2.624 172.085 174.700 0.016 0.000 0.990 72 T CA -2.249 59.860 62.100 0.015 0.000 0.960 72 T CB 1.125 70.001 68.868 0.012 0.000 0.948 72 T HN 0.355 nan 8.240 nan 0.000 0.438 73 P HA 0.252 nan 4.420 nan 0.000 0.268 73 P C -2.697 174.608 177.300 0.009 0.000 1.208 73 P CA -1.197 61.908 63.100 0.009 0.000 0.777 73 P CB -0.708 30.992 31.700 -0.001 0.000 0.875 74 P HA -0.017 nan 4.420 nan 0.000 0.261 74 P C 0.443 177.747 177.300 0.007 0.000 1.183 74 P CA 0.474 63.581 63.100 0.011 0.000 0.761 74 P CB 0.037 31.744 31.700 0.012 0.000 0.785 75 A N 3.695 126.520 122.820 0.007 0.000 2.251 75 A HA 0.240 4.560 4.320 0.000 0.000 0.209 75 A C 1.826 179.413 177.584 0.005 0.000 1.187 75 A CA 1.037 53.077 52.037 0.005 0.000 0.823 75 A CB -0.648 18.355 19.000 0.005 0.000 0.846 75 A HN 0.518 nan 8.150 nan 0.000 0.486 76 A N -0.252 122.572 122.820 0.006 0.000 2.030 76 A HA 0.196 4.516 4.320 0.000 0.000 0.215 76 A C 1.782 179.369 177.584 0.005 0.000 1.164 76 A CA 1.336 53.377 52.037 0.006 0.000 0.697 76 A CB -0.449 18.555 19.000 0.008 0.000 0.827 76 A HN 1.084 nan 8.150 nan 0.000 0.457 77 V N -3.004 116.913 119.914 0.005 0.000 3.542 77 V HA 0.308 4.428 4.120 0.000 0.000 0.296 77 V C 1.442 177.536 176.094 0.001 0.000 1.364 77 V CA 0.426 62.728 62.300 0.003 0.000 1.118 77 V CB -0.453 31.373 31.823 0.004 0.000 0.972 77 V HN 0.365 nan 8.190 nan 0.000 0.430 78 L N -0.394 120.829 121.223 0.001 0.000 2.249 78 L HA 0.241 4.581 4.340 0.000 0.000 0.207 78 L C 2.004 178.873 176.870 -0.002 0.000 1.090 78 L CA 0.851 55.691 54.840 -0.001 0.000 0.802 78 L CB -0.051 42.007 42.059 -0.002 0.000 0.947 78 L HN 0.302 nan 8.230 nan 0.000 0.453 79 L N 0.228 121.451 121.223 -0.000 0.000 2.693 79 L HA -0.056 4.284 4.340 0.000 0.000 0.242 79 L C 1.388 178.257 176.870 -0.001 0.000 1.157 79 L CA 0.359 55.199 54.840 -0.001 0.000 0.929 79 L CB -0.449 41.611 42.059 0.000 0.000 1.103 79 L HN 0.192 nan 8.230 nan 0.000 0.430 80 K N 1.342 121.741 120.400 -0.001 0.000 2.551 80 K HA -0.035 4.285 4.320 0.000 0.000 0.192 80 K C 0.736 177.335 176.600 -0.002 0.000 1.027 80 K CA 0.415 56.701 56.287 -0.001 0.000 1.059 80 K CB 0.052 32.551 32.500 -0.001 0.000 0.831 80 K HN 0.397 nan 8.250 nan 0.000 0.508 81 K N -1.837 118.561 120.400 -0.003 0.000 2.932 81 K HA 0.291 4.611 4.320 0.000 0.000 0.194 81 K C 0.244 176.842 176.600 -0.003 0.000 1.132 81 K CA -0.178 56.107 56.287 -0.004 0.000 1.071 81 K CB 1.033 33.530 32.500 -0.005 0.000 0.727 81 K HN -0.051 nan 8.250 nan 0.000 0.441 82 A N 0.457 123.275 122.820 -0.002 0.000 2.503 82 A HA 0.708 5.028 4.320 0.000 0.000 0.263 82 A C 1.200 178.782 177.584 -0.002 0.000 1.258 82 A CA 0.477 52.512 52.037 -0.002 0.000 0.936 82 A CB 0.249 19.248 19.000 -0.002 0.000 1.070 82 A HN 0.478 nan 8.150 nan 0.000 0.522 83 A N -2.860 119.959 122.820 -0.002 0.000 1.480 83 A HA 0.501 4.821 4.320 0.000 0.000 0.207 83 A C 1.274 178.857 177.584 -0.002 0.000 1.923 83 A CA 0.971 53.008 52.037 -0.002 0.000 1.531 83 A CB -0.396 18.603 19.000 -0.001 0.000 1.476 83 A HN 1.635 nan 8.150 nan 0.000 0.317 84 G N 0.082 108.881 108.800 -0.002 0.000 3.732 84 G HA2 0.161 4.121 3.960 0.000 0.000 0.220 84 G HA3 0.161 4.121 3.960 0.000 0.000 0.220 84 G C 0.229 175.128 174.900 -0.002 0.000 0.903 84 G CA -0.018 45.081 45.100 -0.002 0.000 0.896 84 G HN 1.290 nan 8.290 nan 0.000 0.685 85 I N -0.511 120.058 120.570 -0.001 0.000 2.618 85 I HA 0.430 4.600 4.170 0.000 0.000 0.284 85 I C 0.571 176.687 176.117 -0.001 0.000 1.146 85 I CA -0.188 61.112 61.300 -0.001 0.000 1.425 85 I CB 0.985 38.985 38.000 -0.001 0.000 1.383 85 I HN -0.033 nan 8.210 nan 0.000 0.562 86 K N 5.800 126.199 120.400 -0.001 0.000 2.243 86 K HA 0.205 4.525 4.320 0.000 0.000 0.232 86 K C -0.182 176.418 176.600 -0.001 0.000 1.237 86 K CA 0.177 56.464 56.287 -0.001 0.000 1.161 86 K CB -0.253 32.246 32.500 -0.001 0.000 1.505 86 K HN 1.020 nan 8.250 nan 0.000 0.271 87 S N -0.452 115.247 115.700 -0.001 0.000 3.701 87 S HA -0.187 4.283 4.470 0.000 0.000 0.633 87 S C 0.533 175.133 174.600 0.000 0.000 2.263 87 S CA 0.102 58.302 58.200 -0.000 0.000 2.658 87 S CB -1.352 61.848 63.200 0.000 0.000 0.323 87 S HN 0.839 nan 8.310 nan 0.000 1.605 88 G N 0.780 109.581 108.800 0.001 0.000 2.630 88 G HA2 0.390 4.350 3.960 0.000 0.000 0.236 88 G HA3 0.390 4.350 3.960 0.000 0.000 0.236 88 G C 0.943 175.844 174.900 0.001 0.000 1.248 88 G CA 0.418 45.519 45.100 0.002 0.000 0.844 88 G HN 1.474 nan 8.290 nan 0.000 0.588 89 S N -0.078 115.623 115.700 0.002 0.000 2.535 89 S HA 0.324 4.794 4.470 0.000 0.000 0.214 89 S C 2.013 176.614 174.600 0.002 0.000 0.980 89 S CA 0.817 59.018 58.200 0.001 0.000 0.907 89 S CB 0.155 63.356 63.200 0.001 0.000 0.790 89 S HN 2.207 nan 8.310 nan 0.000 0.510 90 G N 2.255 111.056 108.800 0.002 0.000 3.078 90 G HA2 -0.337 3.623 3.960 0.000 0.000 0.227 90 G HA3 -0.337 3.623 3.960 0.000 0.000 0.227 90 G C 0.042 174.943 174.900 0.002 0.000 1.306 90 G CA 0.390 45.492 45.100 0.002 0.000 0.841 90 G HN 0.589 nan 8.290 nan 0.000 0.530 91 K N 2.407 122.808 120.400 0.002 0.000 2.316 91 K HA 0.418 4.738 4.320 0.000 0.000 0.289 91 K C -2.566 174.035 176.600 0.002 0.000 1.070 91 K CA -1.385 54.904 56.287 0.002 0.000 0.928 91 K CB 1.302 33.803 32.500 0.002 0.000 1.039 91 K HN 0.119 nan 8.250 nan 0.000 0.480 92 P HA 0.020 nan 4.420 nan 0.000 0.256 92 P C -0.404 176.897 177.300 0.002 0.000 1.688 92 P CA 0.236 63.337 63.100 0.003 0.000 1.162 92 P CB -0.157 31.545 31.700 0.003 0.000 1.870 93 N N 1.032 119.733 118.700 0.002 0.000 2.948 93 N HA -0.195 4.545 4.740 0.000 0.000 0.239 93 N C 0.938 176.449 175.510 0.002 0.000 0.954 93 N CA 0.320 53.371 53.050 0.002 0.000 0.941 93 N CB -0.469 38.019 38.487 0.002 0.000 1.101 93 N HN 0.233 nan 8.380 nan 0.000 0.579 94 K N 0.186 120.587 120.400 0.002 0.000 2.148 94 K HA -0.099 4.221 4.320 0.000 0.000 0.204 94 K C 0.858 177.458 176.600 0.001 0.000 1.050 94 K CA 1.421 57.709 56.287 0.001 0.000 0.942 94 K CB -0.041 32.459 32.500 0.001 0.000 0.724 94 K HN 0.301 nan 8.250 nan 0.000 0.446 95 D N -0.709 119.692 120.400 0.001 0.000 2.570 95 D HA 0.133 4.773 4.640 0.000 0.000 0.266 95 D C -0.266 176.035 176.300 0.001 0.000 1.182 95 D CA -0.300 53.700 54.000 0.001 0.000 1.088 95 D CB 0.853 41.653 40.800 0.001 0.000 1.186 95 D HN -0.335 nan 8.370 nan 0.000 0.618 96 K N -0.327 120.073 120.400 0.001 0.000 2.792 96 K HA 0.317 4.637 4.320 0.000 0.000 0.207 96 K C 0.512 177.113 176.600 0.001 0.000 1.103 96 K CA -0.013 56.274 56.287 0.001 0.000 1.048 96 K CB 0.087 32.588 32.500 0.001 0.000 0.777 96 K HN 0.178 nan 8.250 nan 0.000 0.468 97 V N 0.136 120.051 119.914 0.001 0.000 2.370 97 V HA -0.198 3.922 4.120 0.000 0.000 0.252 97 V C 1.336 177.431 176.094 0.001 0.000 1.068 97 V CA 1.846 64.146 62.300 0.001 0.000 1.061 97 V CB -0.845 30.978 31.823 0.001 0.000 0.656 97 V HN 0.544 nan 8.190 nan 0.000 0.455 98 G N 1.384 110.184 108.800 0.001 0.000 2.254 98 G HA2 0.250 4.210 3.960 0.000 0.000 0.253 98 G HA3 0.250 4.210 3.960 0.000 0.000 0.253 98 G C -0.059 174.841 174.900 0.001 0.000 1.246 98 G CA 0.017 45.117 45.100 0.001 0.000 0.946 98 G HN 0.239 nan 8.290 nan 0.000 0.474 99 K N 3.330 123.730 120.400 0.000 0.000 2.723 99 K HA 0.246 4.566 4.320 0.000 0.000 0.229 99 K C -0.890 175.710 176.600 -0.000 0.000 1.022 99 K CA -0.536 55.751 56.287 0.000 0.000 1.045 99 K CB 1.511 34.011 32.500 -0.000 0.000 1.227 99 K HN 0.288 nan 8.250 nan 0.000 0.516 100 I N 1.912 122.482 120.570 0.000 0.000 2.433 100 I HA 0.231 4.401 4.170 0.000 0.000 0.292 100 I C 0.913 177.030 176.117 -0.000 0.000 1.001 100 I CA -0.817 60.483 61.300 -0.000 0.000 1.119 100 I CB 1.576 39.576 38.000 0.000 0.000 1.289 100 I HN 0.388 nan 8.210 nan 0.000 0.438 101 S N 5.159 120.858 115.700 -0.001 0.000 2.562 101 S HA 0.158 4.628 4.470 0.000 0.000 0.281 101 S C 1.010 175.610 174.600 -0.000 0.000 1.333 101 S CA -0.395 57.805 58.200 -0.001 0.000 1.052 101 S CB 1.290 64.490 63.200 -0.001 0.000 0.884 101 S HN 0.618 nan 8.310 nan 0.000 0.506 102 R N 2.344 122.844 120.500 -0.000 0.000 2.293 102 R HA 0.039 4.379 4.340 0.000 0.000 0.219 102 R C 2.001 178.301 176.300 0.000 0.000 1.091 102 R CA 1.323 57.423 56.100 0.000 0.000 1.004 102 R CB -1.189 29.111 30.300 0.000 0.000 0.865 102 R HN 0.876 nan 8.270 nan 0.000 0.469 103 A N -0.533 122.287 122.820 -0.000 0.000 2.119 103 A HA -0.058 4.262 4.320 0.000 0.000 0.217 103 A C 1.584 179.168 177.584 -0.001 0.000 1.153 103 A CA 0.904 52.941 52.037 -0.001 0.000 0.692 103 A CB -0.069 18.930 19.000 -0.001 0.000 0.799 103 A HN 0.432 nan 8.150 nan 0.000 0.458 104 Q N -1.487 118.313 119.800 -0.001 0.000 2.247 104 Q HA 0.323 4.663 4.340 0.000 0.000 0.211 104 Q C 1.126 177.126 176.000 0.000 0.000 0.861 104 Q CA -0.116 55.686 55.803 -0.001 0.000 0.949 104 Q CB 0.405 29.142 28.738 -0.001 0.000 1.115 104 Q HN 0.617 nan 8.270 nan 0.000 0.507 105 L N 0.405 121.628 121.223 0.001 0.000 2.592 105 L HA 0.036 4.376 4.340 0.000 0.000 0.227 105 L C 1.429 178.300 176.870 0.001 0.000 1.127 105 L CA 0.552 55.393 54.840 0.001 0.000 0.884 105 L CB 0.552 42.612 42.059 0.001 0.000 1.065 105 L HN 0.067 nan 8.230 nan 0.000 0.457 106 Q N -1.386 118.415 119.800 0.001 0.000 2.179 106 Q HA -0.010 4.330 4.340 0.000 0.000 0.244 106 Q C 1.538 177.539 176.000 0.001 0.000 0.808 106 Q CA 0.302 56.105 55.803 0.001 0.000 0.955 106 Q CB 0.476 29.215 28.738 0.001 0.000 1.141 106 Q HN 0.369 nan 8.270 nan 0.000 0.485 107 E N 0.619 120.819 120.200 0.000 0.000 2.028 107 E HA -0.072 4.278 4.350 0.000 0.000 0.191 107 E C 1.249 177.849 176.600 -0.000 0.000 0.988 107 E CA 1.810 58.209 56.400 -0.001 0.000 0.799 107 E CB 0.004 29.703 29.700 -0.002 0.000 0.755 107 E HN 0.609 nan 8.360 nan 0.000 0.447 108 I N -2.395 118.175 120.570 0.000 0.000 3.806 108 I HA 0.401 4.571 4.170 0.000 0.000 0.321 108 I C 0.647 176.766 176.117 0.003 0.000 1.315 108 I CA 0.187 61.487 61.300 0.001 0.000 1.148 108 I CB 0.456 38.457 38.000 0.001 0.000 1.028 108 I HN 0.029 nan 8.210 nan 0.000 0.415 109 A N 1.194 124.016 122.820 0.002 0.000 2.705 109 A HA 0.363 4.683 4.320 0.000 0.000 0.294 109 A C 0.841 178.427 177.584 0.003 0.000 1.039 109 A CA -0.264 51.775 52.037 0.003 0.000 1.005 109 A CB 0.125 19.127 19.000 0.003 0.000 1.192 109 A HN 0.537 nan 8.150 nan 0.000 0.513 110 Q N -1.759 118.043 119.800 0.003 0.000 1.907 110 Q HA 0.064 4.404 4.340 0.000 0.000 0.195 110 Q C 0.641 176.643 176.000 0.003 0.000 0.742 110 Q CA 0.946 56.751 55.803 0.003 0.000 0.877 110 Q CB 0.765 29.504 28.738 0.001 0.000 1.216 110 Q HN 0.424 nan 8.270 nan 0.000 0.417 111 T N -0.222 114.333 114.554 0.003 0.000 3.085 111 T HA 0.201 4.551 4.350 0.000 0.000 0.241 111 T C 0.330 175.033 174.700 0.006 0.000 0.988 111 T CA 0.032 62.134 62.100 0.003 0.000 1.117 111 T CB 0.257 69.126 68.868 0.001 0.000 0.978 111 T HN -0.039 nan 8.240 nan 0.000 0.454 112 K N 2.461 122.865 120.400 0.006 0.000 2.449 112 K HA 0.490 4.810 4.320 0.000 0.000 0.237 112 K C -0.156 176.449 176.600 0.009 0.000 1.265 112 K CA -0.218 56.075 56.287 0.009 0.000 1.193 112 K CB -0.047 32.459 32.500 0.009 0.000 1.515 112 K HN 0.263 nan 8.250 nan 0.000 0.259 113 A N 0.659 123.485 122.820 0.009 0.000 3.066 113 A HA 0.500 4.820 4.320 0.000 0.000 0.194 113 A C 0.293 177.883 177.584 0.009 0.000 0.972 113 A CA -0.067 51.975 52.037 0.009 0.000 1.183 113 A CB 0.386 19.390 19.000 0.007 0.000 1.269 113 A HN 0.435 nan 8.150 nan 0.000 0.567 114 A N -0.049 122.778 122.820 0.011 0.000 1.660 114 A HA 0.319 4.639 4.320 0.000 0.000 0.204 114 A C 1.228 178.821 177.584 0.015 0.000 1.880 114 A CA 1.059 53.102 52.037 0.012 0.000 1.437 114 A CB 0.025 19.031 19.000 0.011 0.000 1.444 114 A HN 0.426 nan 8.150 nan 0.000 0.360 115 D N 0.077 120.487 120.400 0.017 0.000 2.348 115 D HA 0.129 4.769 4.640 0.000 0.000 0.211 115 D C 1.069 177.382 176.300 0.022 0.000 0.998 115 D CA 0.273 54.286 54.000 0.021 0.000 0.873 115 D CB -0.135 40.679 40.800 0.025 0.000 0.925 115 D HN 0.483 nan 8.370 nan 0.000 0.524 116 M N -0.022 119.590 119.600 0.019 0.000 2.151 116 M HA 0.225 4.705 4.480 0.000 0.000 0.198 116 M C -0.105 176.205 176.300 0.017 0.000 1.058 116 M CA 0.058 55.370 55.300 0.019 0.000 1.503 116 M CB 0.608 33.218 32.600 0.017 0.000 1.077 116 M HN -0.318 nan 8.290 nan 0.000 0.755 117 T N 0.361 114.924 114.554 0.015 0.000 3.226 117 T HA 0.423 4.773 4.350 0.000 0.000 0.378 117 T C 0.244 174.951 174.700 0.012 0.000 1.380 117 T CA -0.512 61.596 62.100 0.014 0.000 1.396 117 T CB 0.550 69.426 68.868 0.014 0.000 1.044 117 T HN 0.848 nan 8.240 nan 0.000 0.586 118 G N 0.455 109.261 108.800 0.011 0.000 2.826 118 G HA2 0.504 4.464 3.960 0.000 0.000 0.197 118 G HA3 0.504 4.464 3.960 0.000 0.000 0.197 118 G C 1.012 175.917 174.900 0.008 0.000 1.072 118 G CA 0.534 45.640 45.100 0.009 0.000 0.733 118 G HN 0.889 nan 8.290 nan 0.000 0.674 119 A N 0.414 123.238 122.820 0.008 0.000 2.829 119 A HA -0.243 4.077 4.320 0.000 0.000 0.323 119 A C 0.612 178.200 177.584 0.006 0.000 1.928 119 A CA 1.615 53.656 52.037 0.007 0.000 0.992 119 A CB -1.944 17.060 19.000 0.007 0.000 1.436 119 A HN 0.393 nan 8.150 nan 0.000 0.655 120 D N 0.052 120.455 120.400 0.006 0.000 2.384 120 D HA 0.482 5.122 4.640 0.000 0.000 0.244 120 D C 1.096 177.399 176.300 0.005 0.000 1.251 120 D CA 0.292 54.295 54.000 0.005 0.000 0.961 120 D CB 0.066 40.868 40.800 0.005 0.000 1.116 120 D HN 0.511 nan 8.370 nan 0.000 0.484 121 I N 0.525 121.097 120.570 0.004 0.000 3.684 121 I HA -0.050 4.120 4.170 0.000 0.000 0.308 121 I C 0.868 176.988 176.117 0.004 0.000 1.263 121 I CA 0.514 61.816 61.300 0.004 0.000 1.174 121 I CB -0.287 37.715 38.000 0.004 0.000 1.021 121 I HN 0.139 nan 8.210 nan 0.000 0.451 122 E N 1.230 121.433 120.200 0.004 0.000 2.399 122 E HA 0.209 4.559 4.350 0.000 0.000 0.205 122 E C 1.819 178.422 176.600 0.005 0.000 0.906 122 E CA 0.313 56.715 56.400 0.004 0.000 0.998 122 E CB 0.333 30.035 29.700 0.004 0.000 1.002 122 E HN 0.344 nan 8.360 nan 0.000 0.501 123 A N -0.170 122.653 122.820 0.006 0.000 2.379 123 A HA 0.281 4.601 4.320 0.000 0.000 0.236 123 A C 1.391 178.980 177.584 0.007 0.000 1.272 123 A CA 0.153 52.194 52.037 0.007 0.000 0.886 123 A CB -0.168 18.836 19.000 0.007 0.000 0.962 123 A HN 0.113 nan 8.150 nan 0.000 0.504 124 M N -1.465 118.139 119.600 0.007 0.000 3.058 124 M HA 0.025 4.505 4.480 0.000 0.000 0.242 124 M C 2.397 178.701 176.300 0.006 0.000 1.512 124 M CA 1.496 56.800 55.300 0.007 0.000 1.274 124 M CB -0.260 32.344 32.600 0.007 0.000 1.179 124 M HN 0.437 nan 8.290 nan 0.000 0.573 125 T N -0.289 114.268 114.554 0.005 0.000 2.668 125 T HA -0.065 4.285 4.350 0.000 0.000 0.262 125 T C 1.864 176.567 174.700 0.005 0.000 1.045 125 T CA 1.044 63.147 62.100 0.005 0.000 1.152 125 T CB -0.640 68.230 68.868 0.004 0.000 0.864 125 T HN 0.251 nan 8.240 nan 0.000 0.419 126 R N 1.316 121.819 120.500 0.005 0.000 2.200 126 R HA 0.011 4.351 4.340 0.000 0.000 0.234 126 R C 2.875 179.178 176.300 0.006 0.000 1.127 126 R CA 1.244 57.347 56.100 0.005 0.000 0.989 126 R CB -0.580 29.722 30.300 0.005 0.000 0.869 126 R HN 0.414 nan 8.270 nan 0.000 0.459 127 S N 0.805 116.509 115.700 0.006 0.000 2.400 127 S HA -0.071 4.399 4.470 0.000 0.000 0.232 127 S C 1.766 176.370 174.600 0.007 0.000 1.025 127 S CA 0.923 59.127 58.200 0.008 0.000 0.993 127 S CB -0.024 63.181 63.200 0.009 0.000 0.808 127 S HN 0.231 nan 8.310 nan 0.000 0.478 128 I N 1.119 121.693 120.570 0.007 0.000 3.228 128 I HA 0.096 4.266 4.170 0.000 0.000 0.279 128 I C 1.951 178.071 176.117 0.005 0.000 1.221 128 I CA 0.503 61.807 61.300 0.006 0.000 1.458 128 I CB -1.317 36.686 38.000 0.006 0.000 1.105 128 I HN 0.302 nan 8.210 nan 0.000 0.445 129 E N 1.484 121.687 120.200 0.005 0.000 2.204 129 E HA -0.094 4.256 4.350 0.000 0.000 0.194 129 E C 2.269 178.872 176.600 0.004 0.000 0.989 129 E CA 1.079 57.481 56.400 0.004 0.000 0.824 129 E CB -0.092 29.610 29.700 0.004 0.000 0.756 129 E HN 0.553 nan 8.360 nan 0.000 0.477 130 G N 1.192 109.995 108.800 0.005 0.000 2.430 130 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 130 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 130 G C 1.719 176.622 174.900 0.006 0.000 1.146 130 G CA 1.167 46.270 45.100 0.006 0.000 0.793 130 G HN 0.342 nan 8.290 nan 0.000 0.537 131 T N -1.957 112.601 114.554 0.006 0.000 3.160 131 T HA 0.516 4.866 4.350 0.000 0.000 0.257 131 T C 1.984 176.688 174.700 0.006 0.000 1.147 131 T CA 1.161 63.265 62.100 0.007 0.000 1.064 131 T CB 0.343 69.216 68.868 0.008 0.000 0.949 131 T HN 0.232 nan 8.240 nan 0.000 0.526 132 A N 2.000 124.822 122.820 0.005 0.000 1.944 132 A HA 0.356 4.676 4.320 0.000 0.000 0.207 132 A C 2.238 179.824 177.584 0.004 0.000 1.265 132 A CA -0.180 51.859 52.037 0.004 0.000 0.712 132 A CB -0.099 18.903 19.000 0.003 0.000 0.915 132 A HN 0.413 nan 8.150 nan 0.000 0.470 133 R N 0.643 121.145 120.500 0.004 0.000 2.346 133 R HA 0.133 4.473 4.340 0.000 0.000 0.208 133 R C 1.284 177.587 176.300 0.004 0.000 1.052 133 R CA 0.521 56.623 56.100 0.003 0.000 1.116 133 R CB -0.112 30.190 30.300 0.003 0.000 1.003 133 R HN 0.480 nan 8.270 nan 0.000 0.482 134 S N 1.405 117.108 115.700 0.004 0.000 2.310 134 S HA -0.076 4.394 4.470 0.000 0.000 0.205 134 S C 1.971 176.574 174.600 0.004 0.000 1.020 134 S CA 0.824 59.026 58.200 0.005 0.000 0.939 134 S CB -0.073 63.130 63.200 0.006 0.000 0.919 134 S HN 0.396 nan 8.310 nan 0.000 0.501 135 M N 0.934 120.536 119.600 0.004 0.000 2.358 135 M HA 0.148 4.628 4.480 0.000 0.000 0.264 135 M C 0.852 177.153 176.300 0.003 0.000 1.064 135 M CA 1.698 57.001 55.300 0.004 0.000 1.093 135 M CB -0.812 31.790 32.600 0.003 0.000 1.401 135 M HN 0.394 nan 8.290 nan 0.000 0.440 136 G N 2.018 110.819 108.800 0.003 0.000 2.905 136 G HA2 0.081 4.041 3.960 0.000 0.000 0.210 136 G HA3 0.081 4.041 3.960 0.000 0.000 0.210 136 G C -0.890 174.011 174.900 0.002 0.000 0.991 136 G CA -0.499 44.602 45.100 0.002 0.000 1.210 136 G HN 0.419 nan 8.290 nan 0.000 0.602 137 L N -0.509 120.716 121.223 0.002 0.000 2.293 137 L HA 0.940 5.280 4.340 0.000 0.000 0.264 137 L C 1.132 178.003 176.870 0.002 0.000 1.029 137 L CA -1.046 53.795 54.840 0.002 0.000 0.897 137 L CB 1.719 43.779 42.059 0.002 0.000 1.497 137 L HN 0.595 nan 8.230 nan 0.000 0.495 138 V N -2.200 117.715 119.914 0.002 0.000 3.554 138 V HA 0.823 4.943 4.120 0.000 0.000 0.309 138 V C -0.665 175.430 176.094 0.002 0.000 1.435 138 V CA -0.260 62.041 62.300 0.002 0.000 0.978 138 V CB 1.544 33.368 31.823 0.001 0.000 1.144 138 V HN 0.590 nan 8.190 nan 0.000 0.479 139 V N -2.854 117.061 119.914 0.001 0.000 3.112 139 V HA 1.017 5.137 4.120 0.000 0.000 0.310 139 V C -0.960 175.134 176.094 0.001 0.000 1.364 139 V CA -0.349 61.952 62.300 0.001 0.000 1.058 139 V CB 1.640 33.464 31.823 0.002 0.000 1.079 139 V HN 1.425 nan 8.190 nan 0.000 0.463 140 E N 0.270 120.471 120.200 0.001 0.000 2.529 140 E HA 0.249 4.599 4.350 0.000 0.000 0.334 140 E C -0.914 175.687 176.600 0.001 0.000 1.071 140 E CA -0.226 56.175 56.400 0.001 0.000 0.656 140 E CB -0.012 29.688 29.700 0.001 0.000 1.364 140 E HN 0.857 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683