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 3pgm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKGVNVL DATA SEQUENCE VDYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAQT DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKLV GKTSMIAAHG NSLRGLVKHL EGISDADIAK DATA SEQUENCE LNIPPGTILV FELDENLKPS KPSYYLDPEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 K N 0.249 120.672 120.400 0.038 0.000 2.589 2 K HA 0.627 4.970 4.320 0.040 0.000 0.253 2 K C -1.675 174.963 176.600 0.064 0.000 0.974 2 K CA 0.020 56.334 56.287 0.046 0.000 0.835 2 K CB 1.419 33.943 32.500 0.040 0.000 1.272 2 K HN 0.174 nan 8.250 nan 0.000 0.444 3 L N 3.469 124.747 121.223 0.093 0.000 2.376 3 L HA 0.586 4.950 4.340 0.040 0.000 0.275 3 L C -0.822 176.122 176.870 0.123 0.000 0.987 3 L CA -1.195 53.721 54.840 0.126 0.000 0.828 3 L CB 1.726 43.891 42.059 0.177 0.000 1.249 3 L HN 0.409 nan 8.230 nan 0.000 0.409 4 V N 3.444 123.415 119.914 0.094 0.000 2.334 4 V HA 0.458 4.601 4.120 0.040 0.000 0.281 4 V C -0.366 175.784 176.094 0.093 0.000 1.016 4 V CA -0.670 61.679 62.300 0.083 0.000 0.832 4 V CB 1.629 33.492 31.823 0.066 0.000 0.999 4 V HN 0.484 nan 8.190 nan 0.000 0.439 5 L N 5.916 127.203 121.223 0.106 0.000 2.295 5 L HA 0.627 4.991 4.340 0.040 0.000 0.281 5 L C -0.530 176.415 176.870 0.125 0.000 1.018 5 L CA -0.081 54.827 54.840 0.114 0.000 0.841 5 L CB 1.714 43.875 42.059 0.171 0.000 1.218 5 L HN 0.593 nan 8.230 nan 0.000 0.424 6 V N 5.247 125.237 119.914 0.126 0.000 2.531 6 V HA 0.482 4.626 4.120 0.040 0.000 0.301 6 V C 0.160 176.353 176.094 0.165 0.000 1.034 6 V CA -0.828 61.560 62.300 0.147 0.000 0.865 6 V CB 2.642 34.538 31.823 0.121 0.000 0.995 6 V HN 0.633 nan 8.190 nan 0.000 0.424 7 R N 4.480 125.098 120.500 0.197 0.000 2.239 7 R HA 0.300 4.664 4.340 0.040 0.000 0.332 7 R C 1.109 177.538 176.300 0.215 0.000 0.988 7 R CA -0.434 55.799 56.100 0.223 0.000 0.859 7 R CB 0.421 30.889 30.300 0.281 0.000 1.148 7 R HN 1.062 nan 8.270 nan 0.000 0.482 8 H N 3.296 122.391 119.070 0.041 0.000 1.517 8 H HA -0.229 4.351 4.556 0.039 0.000 0.095 8 H C 0.337 175.609 175.328 -0.092 0.000 1.546 8 H CA 1.674 57.693 56.048 -0.048 0.000 1.893 8 H CB -0.948 28.752 29.762 -0.102 0.000 2.255 8 H HN 0.597 nan 8.280 nan 0.000 0.966 9 G N -1.783 106.636 108.800 -0.636 0.000 2.851 9 G HA2 0.374 4.358 3.960 0.040 0.000 0.208 9 G HA3 0.374 4.358 3.960 0.040 0.000 0.208 9 G C -0.018 174.277 174.900 -1.008 0.000 1.894 9 G CA 0.191 44.915 45.100 -0.627 0.000 0.732 9 G HN 0.849 nan 8.290 nan 0.000 0.802 10 Q N -0.825 118.474 119.800 -0.836 0.000 1.986 10 Q HA 0.375 4.739 4.340 0.040 0.000 0.225 10 Q C 0.669 176.581 176.000 -0.147 0.000 0.836 10 Q CA 0.643 56.271 55.803 -0.292 0.000 1.008 10 Q CB 0.386 29.078 28.738 -0.077 0.000 1.253 10 Q HN 0.611 nan 8.270 nan 0.000 0.415 11 S N 1.313 116.850 115.700 -0.272 0.000 4.157 11 S HA -0.439 4.054 4.470 0.040 0.000 0.539 11 S C 1.087 175.693 174.600 0.009 0.000 1.854 11 S CA 1.918 60.098 58.200 -0.034 0.000 4.235 11 S CB -1.342 61.945 63.200 0.146 0.000 0.383 11 S HN 0.966 nan 8.310 nan 0.000 0.457 12 E N -1.419 118.841 120.200 0.099 0.000 1.490 12 E HA -0.044 4.329 4.350 0.040 0.000 0.187 12 E C -0.021 176.715 176.600 0.226 0.000 0.769 12 E CA 0.691 57.158 56.400 0.111 0.000 1.080 12 E CB -1.204 28.549 29.700 0.090 0.000 3.784 12 E HN 0.574 nan 8.360 nan 0.000 0.572 13 W N 1.937 123.260 121.300 0.038 0.000 3.994 13 W HA 0.367 5.052 4.660 0.041 0.000 0.618 13 W C 2.046 178.601 176.519 0.060 0.000 3.057 13 W CA 1.301 58.689 57.345 0.073 0.000 1.142 13 W CB -1.158 28.360 29.460 0.096 0.000 2.489 13 W HN 0.069 nan 8.180 nan 0.000 0.477 14 N N 0.455 119.311 118.700 0.260 0.000 2.122 14 N HA -0.334 4.430 4.740 0.040 0.000 0.190 14 N C 1.237 176.731 175.510 -0.026 0.000 0.966 14 N CA 2.695 55.788 53.050 0.070 0.000 0.891 14 N CB -0.699 37.911 38.487 0.204 0.000 1.065 14 N HN 0.235 nan 8.380 nan 0.000 0.704 15 E N 0.257 120.500 120.200 0.072 0.000 3.239 15 E HA -0.335 4.039 4.350 0.040 0.000 0.424 15 E C 1.480 178.047 176.600 -0.054 0.000 0.819 15 E CA 1.731 58.150 56.400 0.032 0.000 2.637 15 E CB -0.380 29.352 29.700 0.053 0.000 0.825 15 E HN 0.317 nan 8.360 nan 0.000 0.463 16 K N -0.461 119.910 120.400 -0.047 0.000 2.200 16 K HA -0.343 4.001 4.320 0.040 0.000 0.206 16 K C 1.103 177.607 176.600 -0.161 0.000 0.782 16 K CA 2.497 58.733 56.287 -0.084 0.000 1.047 16 K CB -0.600 31.858 32.500 -0.069 0.000 0.989 16 K HN 0.655 nan 8.250 nan 0.000 0.595 17 N N 0.472 119.009 118.700 -0.272 0.000 2.458 17 N HA 0.131 4.895 4.740 0.040 0.000 0.274 17 N C -1.038 174.039 175.510 -0.720 0.000 1.242 17 N CA -0.163 52.627 53.050 -0.433 0.000 0.904 17 N CB -0.037 38.176 38.487 -0.457 0.000 1.206 17 N HN 0.257 nan 8.380 nan 0.000 0.510 18 L N -0.154 120.783 121.223 -0.477 0.000 2.277 18 L HA -0.314 4.049 4.340 0.040 0.000 0.461 18 L C -0.776 175.778 176.870 -0.526 0.000 1.003 18 L CA 0.630 55.245 54.840 -0.376 0.000 1.248 18 L CB -1.643 40.241 42.059 -0.292 0.000 1.025 18 L HN 0.403 nan 8.230 nan 0.000 0.523 19 F N -1.227 118.579 119.950 -0.241 0.000 2.091 19 F HA -0.059 4.492 4.527 0.039 0.000 0.243 19 F C 1.161 176.894 175.800 -0.113 0.000 1.309 19 F CA 0.047 57.811 58.000 -0.393 0.000 1.064 19 F CB -0.167 38.187 39.000 -1.077 0.000 2.208 19 F HN 0.745 nan 8.300 nan 0.000 0.113 20 T N -0.033 114.778 114.554 0.429 0.000 0.541 20 T HA 0.231 4.604 4.350 0.040 0.000 0.774 20 T C -0.392 174.682 174.700 0.623 0.000 0.992 20 T CA 1.393 64.019 62.100 0.878 0.000 4.077 20 T CB -0.766 68.398 68.868 0.493 0.000 2.303 20 T HN 1.916 nan 8.240 nan 0.000 0.398 21 G N -0.949 108.144 108.800 0.489 0.000 2.315 21 G HA2 0.325 4.309 3.960 0.040 0.000 0.294 21 G HA3 0.325 4.309 3.960 0.040 0.000 0.294 21 G C -0.510 174.610 174.900 0.366 0.000 1.300 21 G CA 0.328 45.713 45.100 0.475 0.000 0.843 21 G HN 0.964 nan 8.290 nan 0.000 0.527 22 W N 0.732 122.128 121.300 0.161 0.000 2.632 22 W HA 0.069 4.753 4.660 0.039 0.000 0.248 22 W C 2.449 178.953 176.519 -0.026 0.000 1.259 22 W CA 1.875 59.211 57.345 -0.014 0.000 1.288 22 W CB 0.066 29.341 29.460 -0.309 0.000 1.136 22 W HN 0.638 nan 8.180 nan 0.000 0.640 23 V N 0.671 120.708 119.914 0.206 0.000 2.252 23 V HA -0.209 3.935 4.120 0.040 0.000 0.249 23 V C 0.580 176.657 176.094 -0.029 0.000 1.056 23 V CA 2.320 64.678 62.300 0.096 0.000 1.022 23 V CB -0.973 30.840 31.823 -0.017 0.000 0.641 23 V HN 0.353 nan 8.190 nan 0.000 0.445 24 D N -1.911 118.450 120.400 -0.065 0.000 3.672 24 D HA -0.113 4.551 4.640 0.040 0.000 0.216 24 D C -0.769 175.464 176.300 -0.111 0.000 1.119 24 D CA 0.687 54.635 54.000 -0.088 0.000 0.914 24 D CB -1.169 39.566 40.800 -0.109 0.000 0.685 24 D HN 1.365 nan 8.370 nan 0.000 0.326 25 V N 3.100 122.954 119.914 -0.101 0.000 2.554 25 V HA 0.548 4.692 4.120 0.040 0.000 0.258 25 V C 0.641 176.708 176.094 -0.046 0.000 0.919 25 V CA 0.498 62.717 62.300 -0.134 0.000 0.910 25 V CB 0.318 31.953 31.823 -0.314 0.000 1.100 25 V HN 0.783 nan 8.190 nan 0.000 0.491 26 K N 2.144 122.528 120.400 -0.027 0.000 2.498 26 K HA -0.184 4.160 4.320 0.040 0.000 0.168 26 K C -0.348 176.259 176.600 0.012 0.000 1.439 26 K CA 2.366 58.650 56.287 -0.005 0.000 0.793 26 K CB -0.297 32.200 32.500 -0.006 0.000 0.600 26 K HN 1.294 nan 8.250 nan 0.000 0.992 27 L N -2.415 118.806 121.223 -0.003 0.000 2.653 27 L HA 0.575 4.939 4.340 0.040 0.000 0.257 27 L C 0.166 177.021 176.870 -0.026 0.000 0.969 27 L CA -0.408 54.415 54.840 -0.027 0.000 0.869 27 L CB 1.812 43.810 42.059 -0.101 0.000 1.439 27 L HN 0.877 nan 8.230 nan 0.000 0.414 28 S N 1.910 117.592 115.700 -0.030 0.000 2.534 28 S HA 0.363 4.857 4.470 0.040 0.000 0.241 28 S C 1.302 175.882 174.600 -0.033 0.000 1.334 28 S CA 0.349 58.536 58.200 -0.021 0.000 0.978 28 S CB 0.162 63.349 63.200 -0.022 0.000 0.925 28 S HN 1.155 nan 8.310 nan 0.000 0.522 29 A N 0.552 123.355 122.820 -0.027 0.000 1.898 29 A HA 0.098 4.442 4.320 0.040 0.000 0.214 29 A C 2.220 179.782 177.584 -0.035 0.000 1.183 29 A CA 1.302 53.324 52.037 -0.026 0.000 0.622 29 A CB -1.031 17.959 19.000 -0.018 0.000 0.824 29 A HN 0.810 nan 8.150 nan 0.000 0.444 30 K N -0.175 120.199 120.400 -0.044 0.000 2.127 30 K HA -0.165 4.179 4.320 0.040 0.000 0.208 30 K C 1.970 178.533 176.600 -0.061 0.000 1.047 30 K CA 1.313 57.571 56.287 -0.049 0.000 0.927 30 K CB -0.536 31.929 32.500 -0.058 0.000 0.716 30 K HN 0.493 nan 8.250 nan 0.000 0.450 31 G N 1.358 110.105 108.800 -0.087 0.000 2.701 31 G HA2 -0.360 3.624 3.960 0.040 0.000 0.215 31 G HA3 -0.360 3.624 3.960 0.040 0.000 0.215 31 G C 1.190 176.061 174.900 -0.049 0.000 1.297 31 G CA 1.322 46.363 45.100 -0.098 0.000 0.807 31 G HN 0.447 nan 8.290 nan 0.000 0.608 32 Q N -0.277 119.500 119.800 -0.037 0.000 2.103 32 Q HA -0.309 4.055 4.340 0.040 0.000 0.213 32 Q C 2.552 178.543 176.000 -0.016 0.000 1.008 32 Q CA 1.917 57.707 55.803 -0.021 0.000 0.879 32 Q CB -0.490 28.238 28.738 -0.017 0.000 0.946 32 Q HN 0.642 nan 8.270 nan 0.000 0.413 33 Q N 0.610 120.399 119.800 -0.018 0.000 1.891 33 Q HA -0.195 4.169 4.340 0.040 0.000 0.214 33 Q C 2.242 178.237 176.000 -0.009 0.000 0.995 33 Q CA 1.785 57.580 55.803 -0.013 0.000 0.866 33 Q CB 0.018 28.747 28.738 -0.015 0.000 0.931 33 Q HN 0.371 nan 8.270 nan 0.000 0.422 34 E N 0.137 120.329 120.200 -0.013 0.000 2.136 34 E HA -0.304 4.069 4.350 0.040 0.000 0.202 34 E C 1.895 178.501 176.600 0.009 0.000 1.019 34 E CA 1.285 57.682 56.400 -0.004 0.000 0.819 34 E CB -0.379 29.314 29.700 -0.012 0.000 0.739 34 E HN 0.444 nan 8.360 nan 0.000 0.458 35 A N 1.929 124.751 122.820 0.003 0.000 1.858 35 A HA -0.066 4.278 4.320 0.040 0.000 0.216 35 A C 2.558 180.149 177.584 0.013 0.000 1.190 35 A CA 2.145 54.190 52.037 0.014 0.000 0.617 35 A CB -0.834 18.170 19.000 0.006 0.000 0.827 35 A HN 0.307 nan 8.150 nan 0.000 0.443 36 A N -0.204 122.619 122.820 0.004 0.000 1.948 36 A HA -0.241 4.103 4.320 0.040 0.000 0.220 36 A C 2.223 179.812 177.584 0.008 0.000 1.177 36 A CA 2.175 54.214 52.037 0.003 0.000 0.636 36 A CB -0.561 18.438 19.000 -0.001 0.000 0.815 36 A HN 0.620 nan 8.150 nan 0.000 0.449 37 R N -0.327 120.179 120.500 0.010 0.000 2.080 37 R HA -0.127 4.237 4.340 0.040 0.000 0.236 37 R C 2.309 178.624 176.300 0.025 0.000 1.137 37 R CA 1.866 57.975 56.100 0.015 0.000 0.943 37 R CB -0.556 29.752 30.300 0.014 0.000 0.846 37 R HN 0.407 nan 8.270 nan 0.000 0.431 38 A N 0.195 123.035 122.820 0.033 0.000 1.883 38 A HA -0.085 4.259 4.320 0.040 0.000 0.217 38 A C 2.452 180.057 177.584 0.036 0.000 1.186 38 A CA 1.799 53.865 52.037 0.048 0.000 0.624 38 A CB -1.533 17.504 19.000 0.061 0.000 0.822 38 A HN 0.631 nan 8.150 nan 0.000 0.444 39 G N -0.739 108.075 108.800 0.023 0.000 2.469 39 G HA2 -0.299 3.685 3.960 0.040 0.000 0.219 39 G HA3 -0.299 3.685 3.960 0.040 0.000 0.219 39 G C 1.467 176.371 174.900 0.006 0.000 1.150 39 G CA 1.225 46.330 45.100 0.008 0.000 0.763 39 G HN 0.663 nan 8.290 nan 0.000 0.561 40 E N -0.275 119.932 120.200 0.011 0.000 2.077 40 E HA -0.071 4.303 4.350 0.040 0.000 0.193 40 E C 2.589 179.198 176.600 0.016 0.000 0.989 40 E CA 0.585 56.992 56.400 0.010 0.000 0.800 40 E CB -0.143 29.564 29.700 0.011 0.000 0.746 40 E HN 0.431 nan 8.360 nan 0.000 0.452 41 L N 0.292 121.531 121.223 0.026 0.000 1.961 41 L HA -0.228 4.136 4.340 0.040 0.000 0.210 41 L C 2.593 179.485 176.870 0.037 0.000 1.072 41 L CA 1.176 56.038 54.840 0.037 0.000 0.749 41 L CB -0.918 41.174 42.059 0.055 0.000 0.889 41 L HN 0.249 nan 8.230 nan 0.000 0.432 42 L N 0.175 121.420 121.223 0.037 0.000 1.971 42 L HA -0.269 4.095 4.340 0.040 0.000 0.215 42 L C 2.627 179.511 176.870 0.023 0.000 1.072 42 L CA 2.120 56.981 54.840 0.036 0.000 0.758 42 L CB -1.088 40.986 42.059 0.025 0.000 0.889 42 L HN 0.286 nan 8.230 nan 0.000 0.433 43 K N 1.050 121.456 120.400 0.010 0.000 1.963 43 K HA -0.267 4.077 4.320 0.040 0.000 0.216 43 K C 2.104 178.710 176.600 0.010 0.000 1.045 43 K CA 1.724 58.013 56.287 0.004 0.000 0.954 43 K CB -0.603 31.893 32.500 -0.006 0.000 0.732 43 K HN 0.400 nan 8.250 nan 0.000 0.442 44 E N 1.046 121.251 120.200 0.009 0.000 2.045 44 E HA -0.336 4.038 4.350 0.040 0.000 0.212 44 E C 1.998 178.604 176.600 0.010 0.000 1.039 44 E CA 1.886 58.292 56.400 0.009 0.000 0.860 44 E CB -0.162 29.544 29.700 0.010 0.000 0.776 44 E HN 0.365 nan 8.360 nan 0.000 0.467 45 K N 0.164 120.572 120.400 0.013 0.000 1.975 45 K HA -0.159 4.184 4.320 0.040 0.000 0.230 45 K C 1.195 177.799 176.600 0.007 0.000 1.044 45 K CA 1.845 58.138 56.287 0.009 0.000 1.022 45 K CB -0.493 32.017 32.500 0.017 0.000 0.739 45 K HN 0.375 nan 8.250 nan 0.000 0.446 46 G N -1.449 107.360 108.800 0.015 0.000 2.896 46 G HA2 0.354 4.338 3.960 0.040 0.000 0.247 46 G HA3 0.354 4.338 3.960 0.040 0.000 0.247 46 G C -0.381 174.534 174.900 0.026 0.000 1.187 46 G CA -0.119 44.991 45.100 0.017 0.000 0.837 46 G HN 0.445 nan 8.290 nan 0.000 0.559 47 V N -0.280 119.654 119.914 0.032 0.000 3.164 47 V HA -0.183 3.961 4.120 0.040 0.000 0.270 47 V C -0.404 175.702 176.094 0.021 0.000 2.459 47 V CA 1.420 63.741 62.300 0.036 0.000 2.241 47 V CB -0.175 31.679 31.823 0.051 0.000 1.407 47 V HN 1.167 nan 8.190 nan 0.000 0.499 48 N N 0.111 118.820 118.700 0.015 0.000 3.379 48 N HA 0.827 5.590 4.740 0.040 0.000 0.350 48 N C -1.382 174.115 175.510 -0.023 0.000 1.553 48 N CA 0.133 53.175 53.050 -0.013 0.000 0.712 48 N CB 1.941 40.425 38.487 -0.005 0.000 1.880 48 N HN 0.748 nan 8.380 nan 0.000 0.648 49 V N 1.680 121.553 119.914 -0.068 0.000 2.610 49 V HA 0.235 4.379 4.120 0.040 0.000 0.298 49 V C 0.979 177.020 176.094 -0.087 0.000 1.067 49 V CA -0.437 61.828 62.300 -0.058 0.000 0.894 49 V CB 1.945 33.730 31.823 -0.064 0.000 1.015 49 V HN 0.530 nan 8.190 nan 0.000 0.432 50 L N 3.980 125.195 121.223 -0.014 0.000 1.993 50 L HA 0.123 4.487 4.340 0.040 0.000 0.206 50 L C 0.761 177.644 176.870 0.022 0.000 1.074 50 L CA 1.735 56.592 54.840 0.028 0.000 0.746 50 L CB 0.093 42.189 42.059 0.061 0.000 0.896 50 L HN 0.612 nan 8.230 nan 0.000 0.435 51 V N -2.207 117.730 119.914 0.037 0.000 2.735 51 V HA 0.601 4.745 4.120 0.040 0.000 0.310 51 V C -1.336 174.791 176.094 0.054 0.000 1.061 51 V CA -0.941 61.381 62.300 0.037 0.000 0.913 51 V CB 2.119 34.002 31.823 0.101 0.000 1.005 51 V HN 0.261 nan 8.190 nan 0.000 0.428 52 D N 2.627 122.987 120.400 -0.066 0.000 2.498 52 D HA 0.625 5.289 4.640 0.040 0.000 0.247 52 D C -1.610 174.560 176.300 -0.218 0.000 1.070 52 D CA -0.309 53.676 54.000 -0.026 0.000 0.842 52 D CB 1.936 42.710 40.800 -0.043 0.000 1.361 52 D HN 0.596 nan 8.370 nan 0.000 0.484 53 Y N 0.839 121.156 120.300 0.028 0.000 2.442 53 Y HA 0.542 5.111 4.550 0.032 0.000 0.344 53 Y C 0.086 176.028 175.900 0.069 0.000 0.976 53 Y CA -0.839 57.299 58.100 0.064 0.000 1.040 53 Y CB 2.611 41.103 38.460 0.054 0.000 1.228 53 Y HN 0.419 nan 8.280 nan 0.000 0.451 54 T N -1.595 113.084 114.554 0.208 0.000 2.916 54 T HA 0.304 4.678 4.350 0.040 0.000 0.298 54 T C -0.210 174.569 174.700 0.132 0.000 1.031 54 T CA -0.985 61.197 62.100 0.137 0.000 0.993 54 T CB 1.568 70.485 68.868 0.081 0.000 1.045 54 T HN 0.545 nan 8.240 nan 0.000 0.454 55 S N 2.803 118.561 115.700 0.095 0.000 3.944 55 S HA 0.089 4.583 4.470 0.040 0.000 0.215 55 S C 0.680 175.310 174.600 0.049 0.000 1.220 55 S CA -0.321 57.916 58.200 0.063 0.000 0.950 55 S CB -1.451 61.751 63.200 0.003 0.000 1.615 55 S HN 0.788 nan 8.310 nan 0.000 0.466 56 K N 1.686 122.147 120.400 0.102 0.000 4.192 56 K HA -0.189 4.155 4.320 0.040 0.000 0.272 56 K C -0.914 175.707 176.600 0.033 0.000 0.751 56 K CA 0.689 57.038 56.287 0.103 0.000 0.611 56 K CB -1.106 31.537 32.500 0.238 0.000 1.942 56 K HN 0.586 nan 8.250 nan 0.000 0.413 57 L N -0.580 120.643 121.223 -0.000 0.000 2.505 57 L HA 0.141 4.505 4.340 0.040 0.000 0.259 57 L C 1.033 177.893 176.870 -0.017 0.000 0.952 57 L CA -0.600 54.217 54.840 -0.038 0.000 0.840 57 L CB 1.885 43.903 42.059 -0.069 0.000 1.358 57 L HN -0.069 nan 8.230 nan 0.000 0.409 58 S N 0.432 116.113 115.700 -0.030 0.000 2.368 58 S HA -0.077 4.417 4.470 0.040 0.000 0.225 58 S C 1.876 176.477 174.600 0.003 0.000 1.030 58 S CA 1.514 59.703 58.200 -0.018 0.000 0.999 58 S CB -0.031 63.149 63.200 -0.033 0.000 0.844 58 S HN 0.595 nan 8.310 nan 0.000 0.459 59 R N 0.623 121.130 120.500 0.012 0.000 2.132 59 R HA -0.199 4.165 4.340 0.040 0.000 0.233 59 R C 2.538 178.881 176.300 0.073 0.000 1.125 59 R CA 1.785 57.913 56.100 0.047 0.000 0.914 59 R CB -0.760 29.597 30.300 0.095 0.000 0.845 59 R HN 0.438 nan 8.270 nan 0.000 0.431 60 A N 0.687 123.566 122.820 0.100 0.000 1.883 60 A HA -0.190 4.154 4.320 0.040 0.000 0.217 60 A C 2.093 179.725 177.584 0.080 0.000 1.186 60 A CA 1.651 53.762 52.037 0.122 0.000 0.624 60 A CB -0.575 18.491 19.000 0.109 0.000 0.822 60 A HN 0.228 nan 8.150 nan 0.000 0.444 61 I N 0.617 121.217 120.570 0.051 0.000 2.151 61 I HA -0.363 3.831 4.170 0.040 0.000 0.243 61 I C 2.676 178.808 176.117 0.024 0.000 1.080 61 I CA 1.915 63.234 61.300 0.033 0.000 1.339 61 I CB -0.897 37.113 38.000 0.016 0.000 1.039 61 I HN 0.432 nan 8.210 nan 0.000 0.409 62 Q N -0.147 119.665 119.800 0.019 0.000 2.096 62 Q HA -0.262 4.101 4.340 0.040 0.000 0.208 62 Q C 2.244 178.251 176.000 0.011 0.000 0.993 62 Q CA 2.474 58.281 55.803 0.008 0.000 0.862 62 Q CB -1.034 27.703 28.738 -0.002 0.000 0.915 62 Q HN 0.558 nan 8.270 nan 0.000 0.416 63 T N 1.363 115.932 114.554 0.025 0.000 2.652 63 T HA -0.172 4.201 4.350 0.040 0.000 0.267 63 T C 2.015 176.735 174.700 0.034 0.000 1.039 63 T CA 1.558 63.678 62.100 0.033 0.000 1.153 63 T CB -0.430 68.482 68.868 0.073 0.000 0.863 63 T HN 0.472 nan 8.240 nan 0.000 0.428 64 A N 2.087 124.932 122.820 0.041 0.000 1.858 64 A HA -0.156 4.188 4.320 0.040 0.000 0.216 64 A C 2.268 179.857 177.584 0.009 0.000 1.190 64 A CA 1.653 53.709 52.037 0.032 0.000 0.617 64 A CB -0.901 18.122 19.000 0.039 0.000 0.827 64 A HN 0.534 nan 8.150 nan 0.000 0.443 65 N N -0.454 118.249 118.700 0.005 0.000 2.104 65 N HA -0.169 4.594 4.740 0.040 0.000 0.190 65 N C 1.734 177.237 175.510 -0.011 0.000 1.024 65 N CA 1.777 54.823 53.050 -0.007 0.000 0.853 65 N CB -0.304 38.181 38.487 -0.004 0.000 1.008 65 N HN 0.499 nan 8.380 nan 0.000 0.424 66 I N 1.489 122.056 120.570 -0.005 0.000 2.142 66 I HA -0.237 3.957 4.170 0.040 0.000 0.240 66 I C 2.529 178.641 176.117 -0.010 0.000 1.078 66 I CA 1.024 62.320 61.300 -0.006 0.000 1.343 66 I CB -0.446 37.552 38.000 -0.003 0.000 1.046 66 I HN 0.055 nan 8.210 nan 0.000 0.405 67 A N 0.974 123.792 122.820 -0.004 0.000 1.915 67 A HA -0.227 4.117 4.320 0.040 0.000 0.220 67 A C 2.244 179.813 177.584 -0.026 0.000 1.198 67 A CA 1.785 53.819 52.037 -0.006 0.000 0.647 67 A CB -0.957 18.046 19.000 0.005 0.000 0.825 67 A HN 0.361 nan 8.150 nan 0.000 0.456 68 L N 0.288 121.487 121.223 -0.040 0.000 2.017 68 L HA -0.228 4.135 4.340 0.040 0.000 0.208 68 L C 2.733 179.561 176.870 -0.070 0.000 1.073 68 L CA 2.449 57.243 54.840 -0.077 0.000 0.745 68 L CB -1.842 40.162 42.059 -0.092 0.000 0.894 68 L HN 0.835 nan 8.230 nan 0.000 0.432 69 E N 0.312 120.487 120.200 -0.043 0.000 2.085 69 E HA -0.263 4.110 4.350 0.040 0.000 0.194 69 E C 2.038 178.625 176.600 -0.022 0.000 0.994 69 E CA 1.427 57.810 56.400 -0.028 0.000 0.801 69 E CB -0.169 29.523 29.700 -0.014 0.000 0.743 69 E HN 0.394 nan 8.360 nan 0.000 0.453 70 K N 0.721 121.109 120.400 -0.019 0.000 2.044 70 K HA 0.084 4.428 4.320 0.040 0.000 0.204 70 K C 2.309 178.900 176.600 -0.015 0.000 1.049 70 K CA 0.966 57.246 56.287 -0.012 0.000 0.945 70 K CB -0.219 32.277 32.500 -0.006 0.000 0.724 70 K HN 0.209 nan 8.250 nan 0.000 0.440 71 A N 1.262 124.067 122.820 -0.025 0.000 1.940 71 A HA -0.243 4.101 4.320 0.040 0.000 0.221 71 A C 0.217 177.785 177.584 -0.028 0.000 1.190 71 A CA 2.181 54.202 52.037 -0.028 0.000 0.647 71 A CB -0.210 18.763 19.000 -0.046 0.000 0.821 71 A HN 0.465 nan 8.150 nan 0.000 0.457 72 D N -3.827 116.548 120.400 -0.042 0.000 2.826 72 D HA -0.049 4.615 4.640 0.040 0.000 0.146 72 D C 0.622 176.887 176.300 -0.058 0.000 0.965 72 D CA 0.385 54.371 54.000 -0.024 0.000 0.847 72 D CB -0.736 40.067 40.800 0.006 0.000 0.890 72 D HN 0.469 nan 8.370 nan 0.000 0.436 73 R N -0.313 120.097 120.500 -0.150 0.000 2.712 73 R HA 0.390 4.754 4.340 0.040 0.000 0.132 73 R C 1.440 177.562 176.300 -0.297 0.000 1.923 73 R CA 0.047 55.914 56.100 -0.388 0.000 1.539 73 R CB -0.347 29.581 30.300 -0.620 0.000 1.362 73 R HN 0.090 nan 8.270 nan 0.000 0.472 74 L N 0.336 121.389 121.223 -0.283 0.000 3.898 74 L HA -0.198 4.165 4.340 0.040 0.000 0.382 74 L C -0.121 176.714 176.870 -0.058 0.000 0.711 74 L CA 1.972 56.739 54.840 -0.121 0.000 2.828 74 L CB -0.970 41.078 42.059 -0.020 0.000 0.852 74 L HN 0.619 nan 8.230 nan 0.000 0.694 75 W N 1.909 123.210 121.300 0.001 0.000 2.345 75 W HA 0.614 5.293 4.660 0.031 0.000 0.308 75 W C 0.115 176.631 176.519 -0.004 0.000 1.273 75 W CA -0.443 56.901 57.345 -0.002 0.000 1.243 75 W CB 0.926 30.386 29.460 -0.000 0.000 1.260 75 W HN 0.256 nan 8.180 nan 0.000 0.509 76 I N 5.174 126.064 120.570 0.534 0.000 1.893 76 I HA -0.089 4.105 4.170 0.040 0.000 0.319 76 I C -1.508 174.707 176.117 0.164 0.000 2.820 76 I CA -0.779 60.776 61.300 0.426 0.000 0.966 76 I CB 1.167 39.212 38.000 0.074 0.000 2.159 76 I HN 0.268 nan 8.210 nan 0.000 0.682 77 P HA -0.000 nan 4.420 nan 0.000 0.213 77 P C 0.382 177.666 177.300 -0.027 0.000 1.170 77 P CA 1.102 64.225 63.100 0.038 0.000 0.902 77 P CB 0.122 31.838 31.700 0.026 0.000 0.789 78 V N -0.675 119.184 119.914 -0.091 0.000 3.524 78 V HA -0.164 3.980 4.120 0.040 0.000 0.504 78 V C -0.982 174.973 176.094 -0.231 0.000 0.682 78 V CA 0.215 62.417 62.300 -0.163 0.000 2.055 78 V CB -0.528 31.246 31.823 -0.081 0.000 2.484 78 V HN 0.467 nan 8.190 nan 0.000 0.508 79 N N 4.417 122.876 118.700 -0.402 0.000 2.397 79 N HA 0.566 5.329 4.740 0.040 0.000 0.291 79 N C -0.938 174.494 175.510 -0.129 0.000 1.065 79 N CA -0.766 52.077 53.050 -0.344 0.000 0.884 79 N CB 2.223 40.302 38.487 -0.680 0.000 1.551 79 N HN 0.661 nan 8.380 nan 0.000 0.487 80 R N 0.836 121.348 120.500 0.021 0.000 2.387 80 R HA 0.515 4.879 4.340 0.040 0.000 0.314 80 R C -0.229 176.145 176.300 0.122 0.000 0.958 80 R CA -0.259 55.894 56.100 0.090 0.000 0.846 80 R CB 1.101 31.436 30.300 0.057 0.000 1.147 80 R HN 0.680 nan 8.270 nan 0.000 0.447 81 S N 1.879 117.662 115.700 0.139 0.000 2.851 81 S HA 0.460 4.954 4.470 0.040 0.000 0.313 81 S C -0.343 174.317 174.600 0.099 0.000 1.163 81 S CA -0.975 57.229 58.200 0.006 0.000 0.850 81 S CB 0.881 63.901 63.200 -0.301 0.000 1.245 81 S HN 0.878 nan 8.310 nan 0.000 0.558 82 W N -0.175 121.096 121.300 -0.049 0.000 2.653 82 W HA 0.429 5.110 4.660 0.036 0.000 0.391 82 W C -0.590 175.914 176.519 -0.024 0.000 0.962 82 W CA -0.650 56.663 57.345 -0.052 0.000 1.900 82 W CB 0.061 29.451 29.460 -0.117 0.000 1.176 82 W HN 0.409 nan 8.180 nan 0.000 0.582 83 R N 1.987 122.232 120.500 -0.425 0.000 3.463 83 R HA 0.352 4.716 4.340 0.040 0.000 0.303 83 R C -1.087 175.188 176.300 -0.042 0.000 1.370 83 R CA -0.528 55.345 56.100 -0.379 0.000 1.524 83 R CB 0.275 30.287 30.300 -0.480 0.000 1.389 83 R HN 0.087 nan 8.270 nan 0.000 0.640 84 L N 1.499 122.739 121.223 0.030 0.000 2.662 84 L HA 0.145 4.509 4.340 0.040 0.000 0.237 84 L C -1.545 175.345 176.870 0.034 0.000 1.158 84 L CA -0.209 54.663 54.840 0.053 0.000 1.000 84 L CB 0.139 42.254 42.059 0.093 0.000 1.182 84 L HN 0.251 nan 8.230 nan 0.000 0.598 85 N N -0.352 118.377 118.700 0.048 0.000 2.831 85 N HA 0.514 5.278 4.740 0.040 0.000 0.276 85 N C -0.752 174.782 175.510 0.041 0.000 1.416 85 N CA -0.807 52.219 53.050 -0.040 0.000 0.799 85 N CB 1.138 39.475 38.487 -0.249 0.000 1.554 85 N HN -0.017 nan 8.380 nan 0.000 0.541 86 E N 1.256 121.460 120.200 0.007 0.000 2.289 86 E HA 0.101 4.475 4.350 0.040 0.000 0.278 86 E C -0.397 176.455 176.600 0.420 0.000 1.032 86 E CA -0.482 55.984 56.400 0.110 0.000 0.854 86 E CB 0.389 30.154 29.700 0.109 0.000 1.046 86 E HN 0.412 nan 8.360 nan 0.000 0.409 87 R N 3.711 124.313 120.500 0.169 0.000 2.638 87 R HA -0.062 4.302 4.340 0.040 0.000 0.351 87 R C -0.218 176.119 176.300 0.062 0.000 0.871 87 R CA 0.149 56.291 56.100 0.071 0.000 1.091 87 R CB -0.557 29.672 30.300 -0.118 0.000 0.900 87 R HN 0.548 nan 8.270 nan 0.000 0.405 88 H N 2.560 121.525 119.070 -0.176 0.000 3.223 88 H HA -0.186 4.394 4.556 0.040 0.000 0.287 88 H C -0.057 175.177 175.328 -0.157 0.000 0.910 88 H CA 0.113 55.951 56.048 -0.349 0.000 1.406 88 H CB 0.268 29.524 29.762 -0.843 0.000 1.377 88 H HN 0.557 nan 8.280 nan 0.000 0.556 89 Y N 2.509 122.991 120.300 0.304 0.000 2.360 89 Y HA 0.024 4.598 4.550 0.040 0.000 0.433 89 Y C 1.501 177.428 175.900 0.045 0.000 1.305 89 Y CA 0.981 59.180 58.100 0.165 0.000 1.980 89 Y CB 0.076 38.655 38.460 0.198 0.000 1.700 89 Y HN 0.764 nan 8.280 nan 0.000 0.700 90 G N -0.558 108.417 108.800 0.293 0.000 2.968 90 G HA2 0.011 3.995 3.960 0.040 0.000 0.206 90 G HA3 0.011 3.995 3.960 0.040 0.000 0.206 90 G C -0.270 174.686 174.900 0.093 0.000 2.051 90 G CA 0.521 45.669 45.100 0.081 0.000 0.773 90 G HN 0.587 nan 8.290 nan 0.000 0.741 91 D N -0.762 119.725 120.400 0.147 0.000 2.440 91 D HA 0.185 4.849 4.640 0.040 0.000 0.216 91 D C 1.652 178.061 176.300 0.181 0.000 1.150 91 D CA -0.194 53.891 54.000 0.141 0.000 0.832 91 D CB 0.081 40.957 40.800 0.127 0.000 0.992 91 D HN 0.251 nan 8.370 nan 0.000 0.502 92 L N -1.615 119.731 121.223 0.204 0.000 2.350 92 L HA 0.498 4.862 4.340 0.040 0.000 0.209 92 L C 0.198 177.162 176.870 0.156 0.000 1.215 92 L CA -0.617 54.323 54.840 0.167 0.000 2.667 92 L CB -1.004 41.126 42.059 0.118 0.000 2.466 92 L HN -0.067 nan 8.230 nan 0.000 1.095 93 Q N -1.280 118.578 119.800 0.096 0.000 2.664 93 Q HA 0.107 4.470 4.340 0.040 0.000 0.056 93 Q C 0.310 176.200 176.000 -0.183 0.000 1.475 93 Q CA 1.223 57.061 55.803 0.058 0.000 0.427 93 Q CB -1.335 27.557 28.738 0.257 0.000 3.363 93 Q HN 1.295 nan 8.270 nan 0.000 0.344 94 G N 2.160 110.573 108.800 -0.644 0.000 4.297 94 G HA2 -0.466 3.517 3.960 0.040 0.000 0.359 94 G HA3 -0.466 3.517 3.960 0.040 0.000 0.359 94 G C 0.754 175.390 174.900 -0.441 0.000 1.454 94 G CA 1.859 45.856 45.100 -1.838 0.000 1.272 94 G HN 1.272 nan 8.290 nan 0.000 0.797 95 K N -0.707 119.632 120.400 -0.102 0.000 5.335 95 K HA -0.292 4.052 4.320 0.040 0.000 0.272 95 K C 1.246 178.092 176.600 0.409 0.000 0.665 95 K CA 3.486 59.885 56.287 0.187 0.000 0.885 95 K CB -1.521 31.090 32.500 0.185 0.000 0.784 95 K HN 1.823 nan 8.250 nan 0.000 0.859 96 D N -1.467 119.152 120.400 0.365 0.000 4.280 96 D HA -0.100 4.564 4.640 0.040 0.000 0.110 96 D C -1.293 174.984 176.300 -0.039 0.000 0.445 96 D CA 1.025 55.030 54.000 0.008 0.000 0.625 96 D CB -0.559 40.251 40.800 0.017 0.000 1.582 96 D HN 0.481 nan 8.370 nan 0.000 0.159 97 K N -0.912 119.540 120.400 0.087 0.000 3.156 97 K HA -0.104 4.240 4.320 0.040 0.000 0.266 97 K C 0.414 176.887 176.600 -0.211 0.000 0.966 97 K CA 1.003 57.308 56.287 0.030 0.000 0.719 97 K CB -1.940 30.614 32.500 0.091 0.000 1.333 97 K HN 0.434 nan 8.250 nan 0.000 0.468 98 A N -0.301 122.437 122.820 -0.137 0.000 1.687 98 A HA 0.024 4.368 4.320 0.040 0.000 0.158 98 A C 1.532 179.061 177.584 -0.091 0.000 1.516 98 A CA 0.077 52.026 52.037 -0.148 0.000 1.427 98 A CB -0.135 18.801 19.000 -0.105 0.000 1.263 98 A HN 0.131 nan 8.150 nan 0.000 0.837 99 Q N 0.894 120.675 119.800 -0.033 0.000 2.061 99 Q HA -0.079 4.285 4.340 0.040 0.000 0.204 99 Q C 2.019 178.014 176.000 -0.009 0.000 0.984 99 Q CA 2.840 58.628 55.803 -0.024 0.000 0.846 99 Q CB -0.693 28.044 28.738 -0.002 0.000 0.902 99 Q HN 0.766 nan 8.270 nan 0.000 0.421 100 T N 1.228 115.825 114.554 0.072 0.000 2.607 100 T HA -0.214 4.160 4.350 0.040 0.000 0.267 100 T C 1.685 176.532 174.700 0.245 0.000 1.049 100 T CA 1.521 63.747 62.100 0.209 0.000 1.162 100 T CB -0.604 68.495 68.868 0.384 0.000 0.863 100 T HN 0.287 nan 8.240 nan 0.000 0.424 101 L N 1.971 123.238 121.223 0.073 0.000 2.017 101 L HA -0.007 4.356 4.340 0.040 0.000 0.208 101 L C 2.350 179.190 176.870 -0.050 0.000 1.073 101 L CA 2.102 56.868 54.840 -0.123 0.000 0.745 101 L CB -0.866 40.836 42.059 -0.594 0.000 0.894 101 L HN 0.223 nan 8.230 nan 0.000 0.432 102 K N -0.229 120.124 120.400 -0.078 0.000 2.044 102 K HA -0.237 4.107 4.320 0.040 0.000 0.210 102 K C 2.012 178.575 176.600 -0.061 0.000 1.049 102 K CA 1.837 58.083 56.287 -0.068 0.000 0.927 102 K CB -0.137 32.322 32.500 -0.069 0.000 0.713 102 K HN 0.445 nan 8.250 nan 0.000 0.443 103 K N -0.174 120.171 120.400 -0.091 0.000 1.969 103 K HA -0.116 4.228 4.320 0.040 0.000 0.220 103 K C 2.088 178.584 176.600 -0.173 0.000 1.040 103 K CA 2.179 58.339 56.287 -0.212 0.000 0.981 103 K CB -0.421 31.817 32.500 -0.436 0.000 0.746 103 K HN 0.109 nan 8.250 nan 0.000 0.444 104 F N 0.874 120.818 119.950 -0.009 0.000 2.128 104 F HA 0.061 4.612 4.527 0.040 0.000 0.295 104 F C 1.676 177.475 175.800 -0.003 0.000 1.100 104 F CA 0.630 58.623 58.000 -0.012 0.000 1.260 104 F CB -1.116 37.860 39.000 -0.039 0.000 1.009 104 F HN 0.391 nan 8.300 nan 0.000 0.476 105 G N 0.229 109.188 108.800 0.266 0.000 2.726 105 G HA2 -0.141 3.842 3.960 0.040 0.000 0.261 105 G HA3 -0.141 3.842 3.960 0.040 0.000 0.261 105 G C -0.223 174.767 174.900 0.150 0.000 1.352 105 G CA 0.125 45.312 45.100 0.143 0.000 0.906 105 G HN 0.580 nan 8.290 nan 0.000 0.566 106 E N -2.848 117.412 120.200 0.100 0.000 8.397 106 E HA -0.154 4.219 4.350 0.040 0.000 0.427 106 E C 1.131 177.788 176.600 0.094 0.000 1.445 106 E CA 1.054 57.503 56.400 0.082 0.000 2.591 106 E CB -1.002 28.744 29.700 0.075 0.000 1.208 106 E HN 0.839 nan 8.360 nan 0.000 0.380 107 E N -0.000 120.238 120.200 0.063 0.000 2.273 107 E HA -0.305 4.069 4.350 0.040 0.000 0.198 107 E C 1.173 177.796 176.600 0.038 0.000 1.002 107 E CA 1.745 58.176 56.400 0.052 0.000 0.828 107 E CB 0.044 29.761 29.700 0.027 0.000 0.747 107 E HN 0.227 nan 8.360 nan 0.000 0.491 108 K N 0.079 120.483 120.400 0.007 0.000 2.020 108 K HA -0.183 4.161 4.320 0.040 0.000 0.212 108 K C 1.705 178.179 176.600 -0.209 0.000 1.050 108 K CA 1.567 57.772 56.287 -0.138 0.000 0.929 108 K CB -0.752 31.596 32.500 -0.254 0.000 0.714 108 K HN 0.164 nan 8.250 nan 0.000 0.443 109 F N 2.017 121.866 119.950 -0.168 0.000 2.113 109 F HA -0.183 4.368 4.527 0.040 0.000 0.297 109 F C 1.687 177.483 175.800 -0.007 0.000 1.103 109 F CA 1.532 59.469 58.000 -0.106 0.000 1.248 109 F CB -0.155 38.831 39.000 -0.023 0.000 0.999 109 F HN 0.103 nan 8.300 nan 0.000 0.475 110 N N -0.719 118.112 118.700 0.219 0.000 2.080 110 N HA -0.196 4.567 4.740 0.040 0.000 0.189 110 N C 1.991 177.525 175.510 0.040 0.000 1.036 110 N CA 1.967 55.108 53.050 0.151 0.000 0.846 110 N CB -1.046 37.525 38.487 0.141 0.000 1.015 110 N HN 0.350 nan 8.380 nan 0.000 0.423 111 T N 0.488 115.060 114.554 0.030 0.000 2.701 111 T HA -0.162 4.212 4.350 0.040 0.000 0.263 111 T C 1.252 175.972 174.700 0.033 0.000 1.040 111 T CA 0.590 62.691 62.100 0.001 0.000 1.147 111 T CB -0.501 68.364 68.868 -0.006 0.000 0.865 111 T HN 0.063 nan 8.240 nan 0.000 0.426 112 Y N 2.668 122.877 120.300 -0.151 0.000 1.986 112 Y HA -0.206 4.368 4.550 0.040 0.000 0.330 112 Y C 1.206 177.023 175.900 -0.138 0.000 0.810 112 Y CA 1.467 59.473 58.100 -0.155 0.000 1.378 112 Y CB -0.803 37.550 38.460 -0.178 0.000 1.120 112 Y HN 0.640 nan 8.280 nan 0.000 0.844 113 R N 1.518 121.988 120.500 -0.050 0.000 2.467 113 R HA -0.010 4.354 4.340 0.040 0.000 0.278 113 R C 0.759 177.002 176.300 -0.095 0.000 0.971 113 R CA 1.398 57.421 56.100 -0.129 0.000 1.080 113 R CB -0.027 30.158 30.300 -0.191 0.000 0.855 113 R HN 0.817 nan 8.270 nan 0.000 0.429 114 R N -1.603 118.824 120.500 -0.121 0.000 2.330 114 R HA -0.104 4.260 4.340 0.040 0.000 0.028 114 R C 0.348 176.553 176.300 -0.158 0.000 0.824 114 R CA 0.342 56.370 56.100 -0.119 0.000 3.402 114 R CB -1.116 29.107 30.300 -0.127 0.000 0.754 114 R HN 0.526 nan 8.270 nan 0.000 0.570 115 S N -0.750 114.787 115.700 -0.272 0.000 3.334 115 S HA 0.601 5.094 4.470 0.040 0.000 0.224 115 S C -0.906 173.545 174.600 -0.248 0.000 0.959 115 S CA 0.643 58.611 58.200 -0.388 0.000 0.815 115 S CB 0.311 62.996 63.200 -0.857 0.000 0.861 115 S HN 0.450 nan 8.310 nan 0.000 0.596 116 F N -0.837 119.077 119.950 -0.060 0.000 2.985 116 F HA 0.400 4.950 4.527 0.039 0.000 0.332 116 F C -0.778 174.977 175.800 -0.075 0.000 1.126 116 F CA -1.035 56.922 58.000 -0.071 0.000 0.884 116 F CB -0.255 38.713 39.000 -0.053 0.000 1.361 116 F HN 0.142 nan 8.300 nan 0.000 0.450 117 D N -0.056 120.549 120.400 0.340 0.000 3.059 117 D HA -0.137 4.527 4.640 0.040 0.000 0.220 117 D C 0.142 176.475 176.300 0.055 0.000 1.169 117 D CA 1.982 56.095 54.000 0.188 0.000 0.902 117 D CB -0.716 40.270 40.800 0.310 0.000 1.116 117 D HN 1.595 nan 8.370 nan 0.000 0.417 118 V N -4.401 115.487 119.914 -0.044 0.000 5.065 118 V HA 0.315 4.458 4.120 0.040 0.000 0.803 118 V C -2.684 173.173 176.094 -0.394 0.000 2.303 118 V CA -0.965 61.220 62.300 -0.192 0.000 3.820 118 V CB 1.013 32.756 31.823 -0.134 0.000 0.818 118 V HN -0.195 nan 8.190 nan 0.000 0.654 119 P HA 0.315 nan 4.420 nan 0.000 0.278 119 P C -2.586 174.300 177.300 -0.689 0.000 1.270 119 P CA -0.629 62.237 63.100 -0.390 0.000 0.800 119 P CB -0.610 30.939 31.700 -0.252 0.000 1.142 120 P HA 0.128 nan 4.420 nan 0.000 0.269 120 P C -2.312 174.796 177.300 -0.320 0.000 1.217 120 P CA -0.982 61.827 63.100 -0.485 0.000 0.783 120 P CB -1.458 30.317 31.700 0.125 0.000 0.898 121 P HA 0.002 nan 4.420 nan 0.000 0.270 121 P C -2.038 175.226 177.300 -0.060 0.000 1.221 121 P CA -0.755 62.323 63.100 -0.037 0.000 0.788 121 P CB -1.100 30.666 31.700 0.109 0.000 0.904 122 P HA 0.029 nan 4.420 nan 0.000 0.210 122 P C 0.211 177.441 177.300 -0.117 0.000 1.141 122 P CA 0.955 63.985 63.100 -0.117 0.000 0.757 122 P CB 0.266 31.911 31.700 -0.091 0.000 0.567 123 I N -1.517 118.999 120.570 -0.089 0.000 2.626 123 I HA 0.027 4.221 4.170 0.040 0.000 0.296 123 I C -1.979 174.112 176.117 -0.043 0.000 1.759 123 I CA -0.426 60.837 61.300 -0.061 0.000 1.081 123 I CB 0.985 38.902 38.000 -0.138 0.000 1.615 123 I HN 0.116 nan 8.210 nan 0.000 0.490 124 D N 6.721 127.117 120.400 -0.007 0.000 2.437 124 D HA 0.610 5.273 4.640 0.040 0.000 0.259 124 D C 0.602 176.906 176.300 0.008 0.000 1.118 124 D CA -0.429 53.569 54.000 -0.003 0.000 1.017 124 D CB 1.065 41.866 40.800 0.003 0.000 1.120 124 D HN 0.518 nan 8.370 nan 0.000 0.541 125 A N -0.179 122.644 122.820 0.005 0.000 2.988 125 A HA 0.423 4.766 4.320 0.040 0.000 0.288 125 A C 0.179 177.763 177.584 0.001 0.000 1.385 125 A CA -0.362 51.681 52.037 0.010 0.000 1.001 125 A CB -0.877 18.128 19.000 0.008 0.000 1.071 125 A HN 0.490 nan 8.150 nan 0.000 0.608 126 S N -0.798 114.900 115.700 -0.003 0.000 2.612 126 S HA 0.436 4.930 4.470 0.040 0.000 0.203 126 S C -0.496 174.087 174.600 -0.029 0.000 0.965 126 S CA 0.160 58.350 58.200 -0.017 0.000 1.157 126 S CB -0.776 62.417 63.200 -0.012 0.000 1.526 126 S HN 0.979 nan 8.310 nan 0.000 0.423 127 S N 0.364 116.040 115.700 -0.041 0.000 2.616 127 S HA 0.495 4.989 4.470 0.040 0.000 0.276 127 S C -2.867 171.647 174.600 -0.143 0.000 1.159 127 S CA -0.943 57.209 58.200 -0.079 0.000 1.000 127 S CB 1.415 64.622 63.200 0.011 0.000 1.117 127 S HN 0.071 nan 8.310 nan 0.000 0.464 128 P HA 0.039 nan 4.420 nan 0.000 0.234 128 P C -0.209 176.930 177.300 -0.268 0.000 1.162 128 P CA 0.855 63.709 63.100 -0.410 0.000 0.759 128 P CB -0.348 30.963 31.700 -0.650 0.000 0.813 129 F N -0.753 119.247 119.950 0.083 0.000 2.732 129 F HA 0.302 4.852 4.527 0.039 0.000 0.312 129 F C 1.292 177.195 175.800 0.171 0.000 1.240 129 F CA -0.648 57.425 58.000 0.121 0.000 1.211 129 F CB 0.358 39.456 39.000 0.164 0.000 1.331 129 F HN -0.132 nan 8.300 nan 0.000 0.537 130 S N 0.635 116.527 115.700 0.320 0.000 2.993 130 S HA 0.645 5.139 4.470 0.040 0.000 0.281 130 S C -1.294 173.533 174.600 0.377 0.000 1.033 130 S CA -0.429 57.967 58.200 0.326 0.000 0.950 130 S CB 1.292 64.605 63.200 0.188 0.000 1.349 130 S HN 0.355 nan 8.310 nan 0.000 0.652 131 Q N 1.109 121.132 119.800 0.370 0.000 2.887 131 Q HA 0.307 4.671 4.340 0.040 0.000 0.211 131 Q C -0.937 175.292 176.000 0.382 0.000 0.879 131 Q CA -0.468 55.576 55.803 0.401 0.000 1.210 131 Q CB 0.932 30.025 28.738 0.592 0.000 1.663 131 Q HN 0.504 nan 8.270 nan 0.000 0.582 132 K N 2.067 122.643 120.400 0.292 0.000 3.934 132 K HA 0.538 4.882 4.320 0.040 0.000 0.239 132 K C 0.544 177.307 176.600 0.272 0.000 1.230 132 K CA 1.153 57.571 56.287 0.219 0.000 1.588 132 K CB 0.017 32.589 32.500 0.120 0.000 2.333 132 K HN 0.629 nan 8.250 nan 0.000 0.482 133 G N 1.484 110.380 108.800 0.160 0.000 4.828 133 G HA2 0.109 4.093 3.960 0.040 0.000 0.294 133 G HA3 0.109 4.093 3.960 0.040 0.000 0.294 133 G C -1.150 173.751 174.900 0.002 0.000 1.288 133 G CA -0.260 44.917 45.100 0.129 0.000 0.987 133 G HN 0.396 nan 8.290 nan 0.000 0.587 134 D N 1.826 122.165 120.400 -0.102 0.000 2.449 134 D HA 0.013 4.677 4.640 0.040 0.000 0.278 134 D C 1.220 177.375 176.300 -0.242 0.000 1.417 134 D CA 0.408 54.285 54.000 -0.205 0.000 1.192 134 D CB -0.213 40.389 40.800 -0.329 0.000 1.129 134 D HN 0.561 nan 8.370 nan 0.000 0.539 135 E N 1.673 121.783 120.200 -0.151 0.000 3.600 135 E HA -0.456 3.917 4.350 0.040 0.000 0.319 135 E C 1.539 178.008 176.600 -0.219 0.000 1.543 135 E CA 1.912 58.206 56.400 -0.178 0.000 2.100 135 E CB -0.513 29.075 29.700 -0.187 0.000 1.919 135 E HN 0.800 nan 8.360 nan 0.000 0.446 136 R N -0.632 119.697 120.500 -0.286 0.000 3.602 136 R HA -0.405 3.959 4.340 0.040 0.000 0.534 136 R C 1.798 178.110 176.300 0.020 0.000 0.243 136 R CA 2.831 58.810 56.100 -0.201 0.000 1.577 136 R CB -2.022 28.136 30.300 -0.237 0.000 0.837 136 R HN 0.698 nan 8.270 nan 0.000 0.592 137 Y N 2.071 122.313 120.300 -0.097 0.000 2.361 137 Y HA -0.339 4.232 4.550 0.035 0.000 0.274 137 Y C 1.898 177.754 175.900 -0.075 0.000 1.295 137 Y CA 1.660 59.698 58.100 -0.103 0.000 1.209 137 Y CB -0.570 37.846 38.460 -0.074 0.000 0.936 137 Y HN 0.562 nan 8.280 nan 0.000 0.555 138 K N -1.148 119.345 120.400 0.156 0.000 2.994 138 K HA 0.077 4.421 4.320 0.040 0.000 0.231 138 K C -0.792 176.049 176.600 0.401 0.000 1.174 138 K CA -0.010 56.379 56.287 0.170 0.000 1.221 138 K CB -0.148 32.430 32.500 0.131 0.000 1.166 138 K HN 0.096 nan 8.250 nan 0.000 0.453 139 Y N 0.199 120.515 120.300 0.026 0.000 2.721 139 Y HA 0.272 4.840 4.550 0.031 0.000 0.251 139 Y C -0.982 174.938 175.900 0.033 0.000 1.136 139 Y CA -1.167 56.955 58.100 0.037 0.000 1.142 139 Y CB 1.109 39.606 38.460 0.061 0.000 1.212 139 Y HN 0.034 nan 8.280 nan 0.000 0.565 140 V N -0.832 119.152 119.914 0.118 0.000 2.851 140 V HA 0.270 4.413 4.120 0.040 0.000 0.307 140 V C -0.865 175.210 176.094 -0.032 0.000 1.129 140 V CA -1.648 60.655 62.300 0.006 0.000 0.932 140 V CB 2.037 33.710 31.823 -0.251 0.000 1.024 140 V HN 0.031 nan 8.190 nan 0.000 0.426 141 D N 5.647 126.041 120.400 -0.009 0.000 2.819 141 D HA -0.012 4.651 4.640 0.040 0.000 0.236 141 D C -1.518 174.746 176.300 -0.060 0.000 1.181 141 D CA -0.869 53.120 54.000 -0.019 0.000 0.855 141 D CB 0.482 41.282 40.800 -0.001 0.000 1.146 141 D HN 0.324 nan 8.370 nan 0.000 0.540 142 P HA -0.167 nan 4.420 nan 0.000 0.219 142 P C 0.609 177.870 177.300 -0.064 0.000 1.146 142 P CA 0.720 63.790 63.100 -0.049 0.000 0.808 142 P CB 0.199 31.890 31.700 -0.014 0.000 0.779 143 N N -0.057 118.615 118.700 -0.048 0.000 2.747 143 N HA 0.037 4.801 4.740 0.040 0.000 0.252 143 N C 0.536 176.010 175.510 -0.060 0.000 1.352 143 N CA 0.202 53.225 53.050 -0.044 0.000 0.960 143 N CB 0.071 38.544 38.487 -0.025 0.000 1.303 143 N HN 0.061 nan 8.380 nan 0.000 0.518 144 V N -0.478 119.371 119.914 -0.109 0.000 5.565 144 V HA 0.115 4.259 4.120 0.040 0.000 0.103 144 V C -0.427 175.543 176.094 -0.207 0.000 0.857 144 V CA -0.426 61.780 62.300 -0.158 0.000 1.349 144 V CB -0.184 31.482 31.823 -0.261 0.000 2.344 144 V HN 0.040 nan 8.190 nan 0.000 0.429 145 L N 2.936 123.945 121.223 -0.356 0.000 4.600 145 L HA -0.161 4.203 4.340 0.040 0.000 0.570 145 L C -1.881 174.877 176.870 -0.186 0.000 1.006 145 L CA 0.581 55.249 54.840 -0.286 0.000 0.479 145 L CB -1.418 40.528 42.059 -0.188 0.000 0.488 145 L HN 0.293 nan 8.230 nan 0.000 1.138 146 P HA 0.032 nan 4.420 nan 0.000 0.273 146 P C -0.015 177.162 177.300 -0.205 0.000 1.372 146 P CA 0.458 63.444 63.100 -0.189 0.000 0.736 146 P CB 0.365 31.919 31.700 -0.242 0.000 1.539 147 E N -4.318 115.696 120.200 -0.309 0.000 1.824 147 E HA 0.093 4.466 4.350 0.040 0.000 0.224 147 E C -0.982 175.324 176.600 -0.491 0.000 1.787 147 E CA -0.706 55.453 56.400 -0.401 0.000 1.066 147 E CB -0.767 28.799 29.700 -0.224 0.000 1.445 147 E HN 0.071 nan 8.360 nan 0.000 0.599 148 T N 0.658 114.978 114.554 -0.391 0.000 2.743 148 T HA -0.070 4.304 4.350 0.040 0.000 0.331 148 T C -0.267 174.256 174.700 -0.294 0.000 1.027 148 T CA 1.351 63.255 62.100 -0.326 0.000 1.144 148 T CB -0.074 68.654 68.868 -0.233 0.000 1.089 148 T HN 0.394 nan 8.240 nan 0.000 0.493 149 E N -0.242 119.815 120.200 -0.238 0.000 2.347 149 E HA 0.421 4.794 4.350 0.040 0.000 0.285 149 E C -1.004 175.501 176.600 -0.159 0.000 0.925 149 E CA -0.400 55.890 56.400 -0.183 0.000 0.779 149 E CB 1.913 31.486 29.700 -0.212 0.000 1.233 149 E HN 0.566 nan 8.360 nan 0.000 0.414 150 S N 3.082 118.712 115.700 -0.118 0.000 2.704 150 S HA 0.383 4.877 4.470 0.040 0.000 0.305 150 S C 0.508 175.068 174.600 -0.068 0.000 1.107 150 S CA -0.747 57.389 58.200 -0.106 0.000 0.993 150 S CB 1.246 64.396 63.200 -0.084 0.000 1.110 150 S HN 0.649 nan 8.310 nan 0.000 0.534 151 L N 1.518 122.701 121.223 -0.067 0.000 2.599 151 L HA 0.232 4.596 4.340 0.040 0.000 0.230 151 L C 1.739 178.591 176.870 -0.031 0.000 1.141 151 L CA 0.827 55.638 54.840 -0.049 0.000 0.877 151 L CB -0.962 41.062 42.059 -0.058 0.000 1.009 151 L HN 0.896 nan 8.230 nan 0.000 0.447 152 A N 0.688 123.496 122.820 -0.020 0.000 1.849 152 A HA -0.095 4.249 4.320 0.040 0.000 0.214 152 A C 2.009 179.587 177.584 -0.009 0.000 1.269 152 A CA 1.026 53.062 52.037 -0.001 0.000 0.605 152 A CB -0.721 18.295 19.000 0.027 0.000 0.937 152 A HN 0.436 nan 8.150 nan 0.000 0.461 153 L N -0.496 120.721 121.223 -0.011 0.000 2.081 153 L HA -0.142 4.222 4.340 0.040 0.000 0.212 153 L C 2.142 179.010 176.870 -0.003 0.000 1.080 153 L CA 1.565 56.400 54.840 -0.008 0.000 0.754 153 L CB -1.496 40.557 42.059 -0.010 0.000 0.893 153 L HN 0.127 nan 8.230 nan 0.000 0.433 154 V N 1.110 121.021 119.914 -0.004 0.000 2.439 154 V HA -0.343 3.801 4.120 0.040 0.000 0.253 154 V C 2.694 178.774 176.094 -0.023 0.000 1.074 154 V CA 2.085 64.388 62.300 0.004 0.000 1.076 154 V CB -0.960 30.861 31.823 -0.003 0.000 0.664 154 V HN 0.589 nan 8.190 nan 0.000 0.461 155 I N 1.050 121.598 120.570 -0.036 0.000 2.236 155 I HA -0.274 3.919 4.170 0.040 0.000 0.249 155 I C 2.082 178.152 176.117 -0.078 0.000 1.102 155 I CA 2.230 63.491 61.300 -0.066 0.000 1.365 155 I CB -0.920 37.050 38.000 -0.050 0.000 1.051 155 I HN 0.347 nan 8.210 nan 0.000 0.420 156 D N 0.880 121.253 120.400 -0.045 0.000 2.097 156 D HA -0.142 4.522 4.640 0.040 0.000 0.197 156 D C 2.311 178.580 176.300 -0.051 0.000 0.984 156 D CA 1.035 55.013 54.000 -0.038 0.000 0.826 156 D CB -0.281 40.513 40.800 -0.010 0.000 0.973 156 D HN 0.433 nan 8.370 nan 0.000 0.460 157 R N 0.033 120.506 120.500 -0.045 0.000 2.119 157 R HA -0.164 4.200 4.340 0.040 0.000 0.246 157 R C 2.170 178.413 176.300 -0.095 0.000 1.146 157 R CA 0.732 56.769 56.100 -0.106 0.000 0.962 157 R CB -0.376 29.904 30.300 -0.033 0.000 0.863 157 R HN 0.142 nan 8.270 nan 0.000 0.442 158 L N 0.547 121.728 121.223 -0.069 0.000 2.044 158 L HA -0.100 4.264 4.340 0.040 0.000 0.205 158 L C 2.051 178.894 176.870 -0.045 0.000 1.075 158 L CA 1.404 56.199 54.840 -0.075 0.000 0.747 158 L CB -0.676 41.292 42.059 -0.151 0.000 0.903 158 L HN 0.077 nan 8.230 nan 0.000 0.435 159 L N -0.004 121.167 121.223 -0.087 0.000 1.955 159 L HA -0.163 4.200 4.340 0.040 0.000 0.213 159 L C -0.485 176.421 176.870 0.060 0.000 1.072 159 L CA 2.358 57.163 54.840 -0.059 0.000 0.755 159 L CB -1.691 40.319 42.059 -0.082 0.000 0.888 159 L HN 0.195 nan 8.230 nan 0.000 0.432 160 P HA -0.249 nan 4.420 nan 0.000 0.213 160 P C 1.454 178.805 177.300 0.084 0.000 1.170 160 P CA 1.625 64.747 63.100 0.037 0.000 0.898 160 P CB -0.383 31.316 31.700 -0.002 0.000 0.787 161 Y N 0.178 120.422 120.300 -0.093 0.000 2.181 161 Y HA -0.191 4.372 4.550 0.021 0.000 0.288 161 Y C 2.519 178.352 175.900 -0.112 0.000 1.146 161 Y CA 0.704 58.733 58.100 -0.119 0.000 1.164 161 Y CB -1.371 36.989 38.460 -0.167 0.000 0.982 161 Y HN 0.086 nan 8.280 nan 0.000 0.515 162 W N 2.085 123.256 121.300 -0.216 0.000 2.315 162 W HA -0.321 4.367 4.660 0.046 0.000 0.323 162 W C 2.065 178.425 176.519 -0.264 0.000 1.233 162 W CA 2.771 59.923 57.345 -0.320 0.000 1.267 162 W CB -0.634 28.664 29.460 -0.271 0.000 1.160 162 W HN 0.414 nan 8.180 nan 0.000 0.474 163 Q N -0.061 119.545 119.800 -0.325 0.000 2.079 163 Q HA -0.165 4.199 4.340 0.040 0.000 0.200 163 Q C 1.871 177.688 176.000 -0.306 0.000 0.974 163 Q CA 1.496 57.052 55.803 -0.411 0.000 0.840 163 Q CB -1.000 27.695 28.738 -0.073 0.000 0.898 163 Q HN 0.275 nan 8.270 nan 0.000 0.430 164 D N 0.769 121.074 120.400 -0.159 0.000 2.087 164 D HA -0.121 4.543 4.640 0.040 0.000 0.218 164 D C 2.070 178.287 176.300 -0.138 0.000 0.982 164 D CA 1.487 55.434 54.000 -0.088 0.000 0.900 164 D CB 0.021 40.834 40.800 0.021 0.000 1.072 164 D HN 0.084 nan 8.370 nan 0.000 0.459 165 V N 2.155 122.001 119.914 -0.113 0.000 2.227 165 V HA -0.177 3.966 4.120 0.040 0.000 0.238 165 V C 2.418 178.307 176.094 -0.342 0.000 1.039 165 V CA 1.383 63.600 62.300 -0.139 0.000 0.990 165 V CB -0.502 31.338 31.823 0.029 0.000 0.635 165 V HN 0.310 nan 8.190 nan 0.000 0.453 166 I N 1.128 121.282 120.570 -0.695 0.000 2.076 166 I HA -0.239 3.955 4.170 0.040 0.000 0.237 166 I C 2.424 178.224 176.117 -0.530 0.000 1.059 166 I CA 2.726 63.633 61.300 -0.655 0.000 1.317 166 I CB -1.438 36.005 38.000 -0.929 0.000 1.037 166 I HN 0.346 nan 8.210 nan 0.000 0.398 167 A N 1.155 123.526 122.820 -0.748 0.000 2.117 167 A HA -0.346 3.998 4.320 0.040 0.000 0.224 167 A C 2.414 179.742 177.584 -0.428 0.000 1.167 167 A CA 2.450 54.019 52.037 -0.780 0.000 0.664 167 A CB -0.977 17.446 19.000 -0.961 0.000 0.811 167 A HN 0.739 nan 8.150 nan 0.000 0.470 168 K N -0.625 119.583 120.400 -0.320 0.000 1.973 168 K HA -0.096 4.247 4.320 0.040 0.000 0.210 168 K C 1.769 178.284 176.600 -0.142 0.000 1.045 168 K CA 1.731 57.907 56.287 -0.185 0.000 0.937 168 K CB -0.318 32.111 32.500 -0.119 0.000 0.721 168 K HN 0.402 nan 8.250 nan 0.000 0.438 169 L N 0.729 121.882 121.223 -0.117 0.000 2.109 169 L HA -0.072 4.292 4.340 0.040 0.000 0.207 169 L C 2.179 179.002 176.870 -0.079 0.000 1.086 169 L CA 0.436 55.237 54.840 -0.065 0.000 0.760 169 L CB -0.522 41.530 42.059 -0.012 0.000 0.910 169 L HN 0.012 nan 8.230 nan 0.000 0.437 170 V N 1.433 121.268 119.914 -0.133 0.000 3.091 170 V HA -0.325 3.818 4.120 0.040 0.000 0.274 170 V C 2.105 178.152 176.094 -0.077 0.000 1.206 170 V CA 1.725 63.951 62.300 -0.124 0.000 1.197 170 V CB -1.134 30.556 31.823 -0.222 0.000 0.825 170 V HN 0.628 nan 8.190 nan 0.000 0.544 171 G N -0.197 108.562 108.800 -0.068 0.000 2.807 171 G HA2 -0.038 3.945 3.960 0.040 0.000 0.207 171 G HA3 -0.038 3.945 3.960 0.040 0.000 0.207 171 G C 0.577 175.468 174.900 -0.016 0.000 1.151 171 G CA 0.867 45.943 45.100 -0.040 0.000 0.800 171 G HN 0.732 nan 8.290 nan 0.000 0.523 172 K N -1.958 118.434 120.400 -0.014 0.000 1.893 172 K HA 0.551 4.895 4.320 0.040 0.000 0.252 172 K C -1.130 175.478 176.600 0.013 0.000 0.877 172 K CA -0.744 55.548 56.287 0.008 0.000 0.735 172 K CB 0.354 32.866 32.500 0.019 0.000 1.814 172 K HN -0.149 nan 8.250 nan 0.000 0.602 173 T N 1.182 115.753 114.554 0.028 0.000 2.771 173 T HA 0.497 4.871 4.350 0.040 0.000 0.281 173 T C -0.868 173.857 174.700 0.041 0.000 0.982 173 T CA -0.653 61.467 62.100 0.033 0.000 0.978 173 T CB 1.048 69.937 68.868 0.036 0.000 0.930 173 T HN 0.623 nan 8.240 nan 0.000 0.447 174 S N 3.203 118.931 115.700 0.047 0.000 2.537 174 S HA 0.757 5.251 4.470 0.040 0.000 0.270 174 S C -1.013 173.640 174.600 0.089 0.000 1.142 174 S CA -1.120 57.132 58.200 0.086 0.000 0.870 174 S CB 1.567 64.832 63.200 0.108 0.000 1.112 174 S HN 0.906 nan 8.310 nan 0.000 0.466 175 M N 3.109 122.785 119.600 0.128 0.000 2.267 175 M HA 0.710 5.213 4.480 0.040 0.000 0.289 175 M C -1.633 174.776 176.300 0.181 0.000 1.043 175 M CA -0.903 54.466 55.300 0.115 0.000 0.928 175 M CB 2.006 34.648 32.600 0.070 0.000 1.613 175 M HN 0.658 nan 8.290 nan 0.000 0.450 176 I N 3.493 124.150 120.570 0.145 0.000 2.464 176 I HA 0.731 4.924 4.170 0.040 0.000 0.277 176 I C 0.503 176.686 176.117 0.110 0.000 1.040 176 I CA -0.933 60.460 61.300 0.157 0.000 1.153 176 I CB -0.182 37.862 38.000 0.073 0.000 1.274 176 I HN 0.948 nan 8.210 nan 0.000 0.469 177 A N 6.585 129.475 122.820 0.116 0.000 1.844 177 A HA 0.348 4.692 4.320 0.040 0.000 0.214 177 A C 1.770 179.418 177.584 0.106 0.000 1.217 177 A CA 2.354 54.455 52.037 0.108 0.000 0.644 177 A CB -1.279 17.784 19.000 0.105 0.000 0.850 177 A HN 2.280 nan 8.150 nan 0.000 0.456 178 A N -2.312 120.572 122.820 0.106 0.000 6.069 178 A HA 0.121 4.464 4.320 0.040 0.000 0.278 178 A C 0.377 178.044 177.584 0.137 0.000 2.017 178 A CA 2.628 54.719 52.037 0.090 0.000 0.717 178 A CB -1.292 17.739 19.000 0.050 0.000 1.159 178 A HN 2.958 nan 8.150 nan 0.000 0.378 179 H N -4.108 114.939 119.070 -0.038 0.000 2.888 179 H HA 0.579 5.159 4.556 0.039 0.000 0.244 179 H C 0.993 176.247 175.328 -0.124 0.000 1.398 179 H CA 1.375 57.359 56.048 -0.107 0.000 1.212 179 H CB -0.220 29.363 29.762 -0.298 0.000 1.791 179 H HN 2.648 nan 8.280 nan 0.000 0.424 180 G N 1.236 108.791 108.800 -2.074 0.000 4.039 180 G HA2 -0.397 3.587 3.960 0.040 0.000 0.220 180 G HA3 -0.397 3.587 3.960 0.040 0.000 0.220 180 G C 0.932 175.544 174.900 -0.481 0.000 1.391 180 G CA 0.919 44.988 45.100 -1.718 0.000 0.920 180 G HN 0.836 nan 8.290 nan 0.000 0.599 181 N N -0.155 118.324 118.700 -0.369 0.000 2.324 181 N HA 0.037 4.801 4.740 0.040 0.000 0.235 181 N C 2.365 177.803 175.510 -0.120 0.000 1.162 181 N CA 1.406 54.353 53.050 -0.170 0.000 0.834 181 N CB 0.289 38.696 38.487 -0.132 0.000 1.354 181 N HN 0.637 nan 8.380 nan 0.000 0.471 182 S N 1.680 117.306 115.700 -0.123 0.000 2.359 182 S HA -0.132 4.362 4.470 0.040 0.000 0.223 182 S C 1.982 176.535 174.600 -0.079 0.000 1.039 182 S CA 0.924 59.078 58.200 -0.076 0.000 1.042 182 S CB -0.586 62.585 63.200 -0.048 0.000 0.915 182 S HN 0.067 nan 8.310 nan 0.000 0.439 183 L N 2.089 123.276 121.223 -0.060 0.000 2.042 183 L HA 0.054 4.417 4.340 0.040 0.000 0.210 183 L C 2.945 179.793 176.870 -0.037 0.000 1.076 183 L CA 1.550 56.372 54.840 -0.030 0.000 0.749 183 L CB -1.478 40.605 42.059 0.040 0.000 0.893 183 L HN 0.393 nan 8.230 nan 0.000 0.432 184 R N -0.682 119.798 120.500 -0.033 0.000 2.096 184 R HA -0.173 4.191 4.340 0.040 0.000 0.240 184 R C 2.177 178.441 176.300 -0.059 0.000 1.139 184 R CA 1.483 57.569 56.100 -0.024 0.000 0.952 184 R CB -0.927 29.354 30.300 -0.031 0.000 0.854 184 R HN 0.489 nan 8.270 nan 0.000 0.436 185 G N 1.242 109.994 108.800 -0.080 0.000 2.446 185 G HA2 -0.264 3.720 3.960 0.040 0.000 0.217 185 G HA3 -0.264 3.720 3.960 0.040 0.000 0.217 185 G C 1.537 176.339 174.900 -0.163 0.000 1.168 185 G CA 0.451 45.490 45.100 -0.101 0.000 0.771 185 G HN 0.178 nan 8.290 nan 0.000 0.551 186 L N 0.447 121.547 121.223 -0.204 0.000 1.989 186 L HA -0.143 4.220 4.340 0.040 0.000 0.211 186 L C 3.173 179.807 176.870 -0.394 0.000 1.071 186 L CA 1.821 56.452 54.840 -0.348 0.000 0.749 186 L CB -0.324 41.542 42.059 -0.321 0.000 0.890 186 L HN 0.289 nan 8.230 nan 0.000 0.431 187 V N -2.189 117.547 119.914 -0.297 0.000 2.283 187 V HA -0.233 3.911 4.120 0.040 0.000 0.243 187 V C 2.567 178.575 176.094 -0.143 0.000 1.039 187 V CA 1.686 63.835 62.300 -0.252 0.000 1.016 187 V CB -0.681 31.148 31.823 0.009 0.000 0.650 187 V HN 0.412 nan 8.190 nan 0.000 0.449 188 K N 0.327 120.673 120.400 -0.089 0.000 2.032 188 K HA -0.361 3.982 4.320 0.040 0.000 0.218 188 K C 2.454 179.002 176.600 -0.087 0.000 1.054 188 K CA 2.735 58.985 56.287 -0.062 0.000 0.941 188 K CB -1.035 31.439 32.500 -0.043 0.000 0.720 188 K HN 0.882 nan 8.250 nan 0.000 0.449 189 H N 0.502 119.464 119.070 -0.181 0.000 2.353 189 H HA -0.124 4.457 4.556 0.042 0.000 0.300 189 H C 2.337 177.541 175.328 -0.206 0.000 1.090 189 H CA 1.610 57.544 56.048 -0.190 0.000 1.327 189 H CB -0.331 29.280 29.762 -0.253 0.000 1.383 189 H HN 0.176 nan 8.280 nan 0.000 0.508 190 L N 1.321 122.377 121.223 -0.279 0.000 1.989 190 L HA -0.170 4.194 4.340 0.040 0.000 0.211 190 L C 2.001 178.700 176.870 -0.285 0.000 1.071 190 L CA 1.867 56.519 54.840 -0.313 0.000 0.749 190 L CB -0.245 41.586 42.059 -0.381 0.000 0.890 190 L HN 0.414 nan 8.230 nan 0.000 0.431 191 E N -2.239 117.856 120.200 -0.174 0.000 3.523 191 E HA 0.169 4.543 4.350 0.040 0.000 0.526 191 E C 1.251 177.784 176.600 -0.111 0.000 0.298 191 E CA 0.271 56.626 56.400 -0.075 0.000 3.069 191 E CB -0.453 29.259 29.700 0.019 0.000 2.322 191 E HN 0.301 nan 8.360 nan 0.000 0.415 192 G N 0.559 109.323 108.800 -0.060 0.000 2.687 192 G HA2 0.150 4.134 3.960 0.040 0.000 0.222 192 G HA3 0.150 4.134 3.960 0.040 0.000 0.222 192 G C 1.015 175.887 174.900 -0.048 0.000 1.445 192 G CA 0.490 45.556 45.100 -0.056 0.000 0.836 192 G HN 0.535 nan 8.290 nan 0.000 0.598 193 I N 0.025 120.581 120.570 -0.023 0.000 4.832 193 I HA -0.321 3.873 4.170 0.040 0.000 0.051 193 I C 0.354 176.460 176.117 -0.019 0.000 0.685 193 I CA 2.303 63.594 61.300 -0.014 0.000 0.285 193 I CB -1.626 36.366 38.000 -0.013 0.000 0.505 193 I HN 1.373 nan 8.210 nan 0.000 0.276 194 S N -0.267 115.426 115.700 -0.012 0.000 4.380 194 S HA 0.212 4.705 4.470 0.040 0.000 0.063 194 S C 0.092 174.700 174.600 0.014 0.000 0.860 194 S CA 0.841 59.038 58.200 -0.006 0.000 0.858 194 S CB -0.805 62.394 63.200 -0.002 0.000 0.720 194 S HN 1.048 nan 8.310 nan 0.000 0.769 195 D N 0.754 121.162 120.400 0.014 0.000 2.884 195 D HA -0.223 4.441 4.640 0.040 0.000 0.186 195 D C 1.227 177.547 176.300 0.033 0.000 1.520 195 D CA 2.315 56.338 54.000 0.039 0.000 1.997 195 D CB -1.630 39.215 40.800 0.075 0.000 1.362 195 D HN 0.964 nan 8.370 nan 0.000 0.474 196 A N 0.036 122.874 122.820 0.031 0.000 2.195 196 A HA 0.129 4.473 4.320 0.040 0.000 0.210 196 A C 1.422 179.008 177.584 0.003 0.000 1.165 196 A CA 1.281 53.326 52.037 0.015 0.000 0.806 196 A CB 0.168 19.185 19.000 0.028 0.000 0.847 196 A HN 0.274 nan 8.150 nan 0.000 0.482 197 D N -0.046 120.357 120.400 0.005 0.000 2.006 197 D HA 0.088 4.751 4.640 0.040 0.000 0.304 197 D C 2.011 178.313 176.300 0.003 0.000 1.101 197 D CA 0.923 54.926 54.000 0.005 0.000 0.903 197 D CB -0.220 40.582 40.800 0.004 0.000 1.058 197 D HN 0.302 nan 8.370 nan 0.000 0.361 198 I N -0.819 119.755 120.570 0.006 0.000 4.557 198 I HA -0.456 3.738 4.170 0.040 0.000 0.077 198 I C 1.157 177.280 176.117 0.011 0.000 0.630 198 I CA 1.813 63.119 61.300 0.010 0.000 0.724 198 I CB -2.037 35.963 38.000 -0.000 0.000 0.656 198 I HN 0.214 nan 8.210 nan 0.000 0.183 199 A N 3.184 126.004 122.820 -0.001 0.000 3.381 199 A HA -0.016 4.327 4.320 0.040 0.000 0.298 199 A C 1.018 178.608 177.584 0.010 0.000 2.062 199 A CA 1.886 53.922 52.037 -0.003 0.000 1.270 199 A CB -1.371 17.617 19.000 -0.020 0.000 0.752 199 A HN 0.928 nan 8.150 nan 0.000 0.514 200 K N -0.833 119.580 120.400 0.021 0.000 2.658 200 K HA 0.065 4.408 4.320 0.040 0.000 0.087 200 K C -0.833 175.788 176.600 0.035 0.000 1.314 200 K CA -0.510 55.794 56.287 0.028 0.000 0.854 200 K CB -0.682 31.832 32.500 0.022 0.000 2.283 200 K HN 0.304 nan 8.250 nan 0.000 0.457 201 L N 2.966 124.214 121.223 0.042 0.000 2.440 201 L HA 0.290 4.654 4.340 0.040 0.000 0.261 201 L C -0.015 176.895 176.870 0.067 0.000 1.382 201 L CA -0.133 54.740 54.840 0.056 0.000 0.871 201 L CB 0.667 42.767 42.059 0.069 0.000 1.052 201 L HN 0.226 nan 8.230 nan 0.000 0.509 202 N N 2.689 121.428 118.700 0.066 0.000 2.137 202 N HA -0.081 4.683 4.740 0.040 0.000 0.190 202 N C 0.224 175.799 175.510 0.108 0.000 1.017 202 N CA 0.767 53.867 53.050 0.084 0.000 0.859 202 N CB 0.020 38.564 38.487 0.095 0.000 1.002 202 N HN 0.435 nan 8.380 nan 0.000 0.428 203 I N -3.068 117.560 120.570 0.097 0.000 8.090 203 I HA -0.120 4.074 4.170 0.040 0.000 0.132 203 I C -2.989 173.183 176.117 0.092 0.000 1.851 203 I CA -1.460 59.916 61.300 0.126 0.000 2.037 203 I CB -1.444 36.678 38.000 0.202 0.000 3.768 203 I HN 0.013 nan 8.210 nan 0.000 0.169 204 P HA 0.286 nan 4.420 nan 0.000 0.269 204 P C -2.186 175.163 177.300 0.082 0.000 1.252 204 P CA -0.794 62.291 63.100 -0.026 0.000 0.780 204 P CB 0.079 31.659 31.700 -0.200 0.000 0.829 205 P HA 0.002 nan 4.420 nan 0.000 0.285 205 P C 1.225 178.583 177.300 0.097 0.000 1.282 205 P CA 0.491 63.680 63.100 0.149 0.000 0.778 205 P CB 0.069 31.882 31.700 0.189 0.000 1.222 206 G N -1.599 107.253 108.800 0.086 0.000 4.430 206 G HA2 -0.309 3.675 3.960 0.040 0.000 0.332 206 G HA3 -0.309 3.675 3.960 0.040 0.000 0.332 206 G C 0.485 175.432 174.900 0.079 0.000 1.338 206 G CA 1.563 46.697 45.100 0.056 0.000 1.024 206 G HN 0.890 nan 8.290 nan 0.000 0.750 207 T N 1.776 116.378 114.554 0.081 0.000 2.538 207 T HA 0.314 4.688 4.350 0.040 0.000 0.373 207 T C 0.595 175.391 174.700 0.160 0.000 1.065 207 T CA 1.390 63.559 62.100 0.115 0.000 1.068 207 T CB 0.582 69.523 68.868 0.121 0.000 0.998 207 T HN 2.054 nan 8.240 nan 0.000 0.549 208 I N -0.651 120.032 120.570 0.187 0.000 2.994 208 I HA 0.784 4.978 4.170 0.040 0.000 0.306 208 I C -1.445 174.754 176.117 0.136 0.000 1.195 208 I CA -2.264 59.131 61.300 0.158 0.000 1.001 208 I CB 1.293 39.355 38.000 0.103 0.000 1.244 208 I HN 0.980 nan 8.210 nan 0.000 0.437 209 L N 3.857 125.103 121.223 0.037 0.000 2.393 209 L HA 0.993 5.357 4.340 0.040 0.000 0.260 209 L C -0.834 175.983 176.870 -0.089 0.000 1.002 209 L CA -0.979 53.770 54.840 -0.152 0.000 0.818 209 L CB 1.616 43.378 42.059 -0.495 0.000 1.369 209 L HN 0.672 nan 8.230 nan 0.000 0.412 210 V N -1.149 118.633 119.914 -0.220 0.000 2.656 210 V HA 0.561 4.705 4.120 0.040 0.000 0.307 210 V C -0.394 175.439 176.094 -0.434 0.000 1.051 210 V CA -0.154 62.032 62.300 -0.190 0.000 0.893 210 V CB 1.731 33.442 31.823 -0.188 0.000 0.999 210 V HN 0.846 nan 8.190 nan 0.000 0.426 211 F N 1.494 121.291 119.950 -0.256 0.000 2.243 211 F HA 0.374 4.925 4.527 0.041 0.000 0.287 211 F C 1.942 177.604 175.800 -0.231 0.000 1.067 211 F CA 1.512 59.370 58.000 -0.235 0.000 1.304 211 F CB 0.290 39.215 39.000 -0.126 0.000 1.087 211 F HN 0.903 nan 8.300 nan 0.000 0.513 212 E N -1.460 118.748 120.200 0.012 0.000 3.635 212 E HA -0.209 4.164 4.350 0.040 0.000 0.143 212 E C 0.586 177.214 176.600 0.047 0.000 0.835 212 E CA 0.892 57.285 56.400 -0.012 0.000 2.897 212 E CB -1.335 28.323 29.700 -0.071 0.000 1.370 212 E HN 0.046 nan 8.360 nan 0.000 0.694 213 L N -0.676 120.590 121.223 0.072 0.000 7.213 213 L HA -0.281 4.082 4.340 0.040 0.000 0.061 213 L C 0.167 177.068 176.870 0.051 0.000 1.387 213 L CA 1.939 56.826 54.840 0.078 0.000 1.628 213 L CB -1.390 40.730 42.059 0.101 0.000 2.745 213 L HN 0.814 nan 8.230 nan 0.000 1.105 214 D N -4.403 116.024 120.400 0.045 0.000 3.058 214 D HA 0.238 4.902 4.640 0.040 0.000 0.275 214 D C 0.030 176.343 176.300 0.021 0.000 1.089 214 D CA -0.087 53.929 54.000 0.028 0.000 0.722 214 D CB 0.433 41.249 40.800 0.028 0.000 1.454 214 D HN 0.757 nan 8.370 nan 0.000 0.453 215 E N 0.855 121.060 120.200 0.008 0.000 3.220 215 E HA -0.399 3.975 4.350 0.040 0.000 0.340 215 E C 0.222 176.824 176.600 0.003 0.000 1.110 215 E CA 2.160 58.559 56.400 -0.001 0.000 1.358 215 E CB -1.172 28.530 29.700 0.003 0.000 1.382 215 E HN 0.675 nan 8.360 nan 0.000 0.404 216 N N 2.485 121.195 118.700 0.018 0.000 2.715 216 N HA 0.055 4.818 4.740 0.040 0.000 0.254 216 N C 0.163 175.715 175.510 0.070 0.000 1.306 216 N CA 0.395 53.465 53.050 0.034 0.000 0.956 216 N CB -0.497 38.010 38.487 0.032 0.000 1.296 216 N HN 0.304 nan 8.380 nan 0.000 0.512 217 L N -1.292 119.976 121.223 0.075 0.000 4.215 217 L HA -0.285 4.079 4.340 0.040 0.000 0.492 217 L C 0.409 177.364 176.870 0.141 0.000 1.049 217 L CA 1.146 56.068 54.840 0.137 0.000 0.848 217 L CB -1.478 40.736 42.059 0.259 0.000 1.814 217 L HN 0.175 nan 8.230 nan 0.000 0.927 218 K N 1.517 121.971 120.400 0.090 0.000 2.240 218 K HA 0.353 4.696 4.320 0.040 0.000 0.271 218 K C -2.074 174.568 176.600 0.070 0.000 1.018 218 K CA -1.853 54.475 56.287 0.067 0.000 0.874 218 K CB 1.393 33.919 32.500 0.043 0.000 1.098 218 K HN -0.200 nan 8.250 nan 0.000 0.458 219 P HA -0.049 nan 4.420 nan 0.000 0.257 219 P C 0.351 177.686 177.300 0.059 0.000 1.227 219 P CA 0.240 63.407 63.100 0.113 0.000 0.981 219 P CB 0.226 32.048 31.700 0.202 0.000 1.044 220 S N 3.386 119.113 115.700 0.045 0.000 2.396 220 S HA -0.068 4.426 4.470 0.040 0.000 0.204 220 S C 0.812 175.423 174.600 0.019 0.000 1.060 220 S CA 0.537 58.755 58.200 0.030 0.000 1.098 220 S CB -0.805 62.414 63.200 0.032 0.000 1.022 220 S HN 0.154 nan 8.310 nan 0.000 0.413 221 K N 4.312 124.723 120.400 0.018 0.000 2.472 221 K HA 0.262 4.606 4.320 0.040 0.000 0.280 221 K C -2.141 174.423 176.600 -0.059 0.000 1.028 221 K CA -1.671 54.628 56.287 0.020 0.000 1.045 221 K CB 0.017 32.553 32.500 0.060 0.000 0.902 221 K HN 0.212 nan 8.250 nan 0.000 0.478 222 P HA -0.049 nan 4.420 nan 0.000 0.313 222 P C -0.818 176.246 177.300 -0.393 0.000 1.332 222 P CA -0.176 62.841 63.100 -0.139 0.000 0.777 222 P CB 0.192 31.865 31.700 -0.045 0.000 1.599 223 S N -1.968 113.469 115.700 -0.438 0.000 2.449 223 S HA 0.564 5.058 4.470 0.040 0.000 0.310 223 S C -1.062 173.327 174.600 -0.350 0.000 1.096 223 S CA -0.725 57.041 58.200 -0.722 0.000 1.095 223 S CB -0.036 62.622 63.200 -0.903 0.000 1.007 223 S HN 0.282 nan 8.310 nan 0.000 0.474 224 Y N 1.116 121.225 120.300 -0.319 0.000 2.335 224 Y HA 0.394 4.968 4.550 0.040 0.000 0.338 224 Y C -0.116 175.668 175.900 -0.193 0.000 0.977 224 Y CA -1.266 56.729 58.100 -0.175 0.000 1.114 224 Y CB 1.023 39.425 38.460 -0.096 0.000 1.182 224 Y HN 0.754 nan 8.280 nan 0.000 0.463 225 Y N 3.664 124.023 120.300 0.099 0.000 2.625 225 Y HA 0.100 4.674 4.550 0.040 0.000 0.285 225 Y C 1.143 177.079 175.900 0.059 0.000 1.168 225 Y CA -0.129 58.004 58.100 0.055 0.000 1.250 225 Y CB 0.161 38.640 38.460 0.032 0.000 1.130 225 Y HN 0.801 nan 8.280 nan 0.000 0.526 226 L N -0.744 120.604 121.223 0.208 0.000 3.965 226 L HA -0.418 3.946 4.340 0.040 0.000 0.374 226 L C -0.253 176.678 176.870 0.101 0.000 3.373 226 L CA 2.070 56.988 54.840 0.130 0.000 1.779 226 L CB -1.040 41.091 42.059 0.121 0.000 2.704 226 L HN 0.326 nan 8.230 nan 0.000 0.686 227 D N 0.141 120.614 120.400 0.123 0.000 2.460 227 D HA 0.288 4.952 4.640 0.040 0.000 0.268 227 D C -1.369 174.971 176.300 0.067 0.000 1.153 227 D CA -1.373 52.669 54.000 0.069 0.000 0.929 227 D CB 0.959 41.784 40.800 0.040 0.000 1.015 227 D HN 0.121 nan 8.370 nan 0.000 0.502 228 P HA -0.129 nan 4.420 nan 0.000 0.219 228 P C 0.131 177.437 177.300 0.010 0.000 1.146 228 P CA 0.832 63.978 63.100 0.076 0.000 0.808 228 P CB 0.356 32.100 31.700 0.074 0.000 0.779 229 E N -0.407 119.796 120.200 0.005 0.000 2.464 229 E HA 0.471 4.845 4.350 0.040 0.000 0.260 229 E C -0.072 176.513 176.600 -0.024 0.000 1.318 229 E CA -0.485 55.908 56.400 -0.012 0.000 1.571 229 E CB 0.067 29.765 29.700 -0.003 0.000 1.525 229 E HN 0.135 nan 8.360 nan 0.000 0.449 230 A N 0.000 122.788 122.820 -0.053 0.000 2.254 230 A HA 0.000 4.344 4.320 0.040 0.000 0.244 230 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 230 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486