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 3puf_1_M DATA FIRST_RESID 2 DATA SEQUENCE DLSELERDNT GRCRLSSPVP AVCRKEPCVL GVDEAGRGPV LGPMVYAICY DATA SEQUENCE CPLPRLADLE ALKVADSKTL LESERERLFA KMEDTDFVGW ALDVLSPNLI DATA SEQUENCE STSMLGRVKY NLNSLSHDTA TGLIQYALDQ GVNVTQVFVD TVGMPETYQA DATA SEQUENCE RLQQSFPGIE VTVKAKADAL YPVVSAASIC AKVARDQAVK KWQFVEKLQD DATA SEQUENCE LDTDYGSGYP NDPKTKAWLK EHVEPVFGFP QFVRFSWRTA QTILEKEAED DATA SEQUENCE VIWEDSXXXX XXXXXXXXXX XXXXXXXXXX XXSHRYFLER GLESATSL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.036 0.000 2.045 2 D CA 0.000 54.012 54.000 0.020 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 L N 2.203 123.435 121.223 0.014 0.000 2.280 3 L HA 0.499 4.840 4.340 0.001 0.000 0.287 3 L C 2.006 178.898 176.870 0.037 0.000 1.023 3 L CA 0.038 54.898 54.840 0.034 0.000 0.819 3 L CB 1.893 43.948 42.059 -0.008 0.000 1.212 3 L HN 0.381 nan 8.230 nan 0.000 0.420 4 S N 1.436 117.170 115.700 0.056 0.000 2.343 4 S HA -0.220 4.251 4.470 0.001 0.000 0.219 4 S C 1.977 176.594 174.600 0.028 0.000 1.033 4 S CA 1.266 59.491 58.200 0.042 0.000 1.014 4 S CB -0.410 62.821 63.200 0.052 0.000 0.915 4 S HN 0.692 nan 8.310 nan 0.000 0.435 5 E N 1.806 122.029 120.200 0.038 0.000 2.209 5 E HA 0.020 4.371 4.350 0.001 0.000 0.196 5 E C 2.056 178.653 176.600 -0.004 0.000 0.993 5 E CA 1.440 57.852 56.400 0.021 0.000 0.819 5 E CB -1.181 28.543 29.700 0.039 0.000 0.745 5 E HN 0.719 nan 8.360 nan 0.000 0.477 6 L N -0.403 120.822 121.223 0.004 0.000 2.201 6 L HA -0.010 4.331 4.340 0.001 0.000 0.212 6 L C 3.107 179.954 176.870 -0.039 0.000 1.105 6 L CA 1.467 56.303 54.840 -0.007 0.000 0.775 6 L CB -0.581 41.489 42.059 0.018 0.000 0.913 6 L HN 0.543 nan 8.230 nan 0.000 0.440 7 E N 1.074 121.255 120.200 -0.032 0.000 2.274 7 E HA -0.009 4.342 4.350 0.001 0.000 0.194 7 E C 1.576 178.125 176.600 -0.086 0.000 0.996 7 E CA 0.916 57.289 56.400 -0.044 0.000 0.840 7 E CB -0.678 29.011 29.700 -0.017 0.000 0.772 7 E HN 0.569 nan 8.360 nan 0.000 0.491 8 R N 0.260 120.707 120.500 -0.089 0.000 2.577 8 R HA 0.536 4.876 4.340 0.001 0.000 0.269 8 R C 0.582 176.769 176.300 -0.187 0.000 1.084 8 R CA 0.199 56.235 56.100 -0.106 0.000 1.163 8 R CB -1.095 29.164 30.300 -0.068 0.000 1.100 8 R HN 0.673 nan 8.270 nan 0.000 0.547 9 D N 0.657 120.944 120.400 -0.188 0.000 2.488 9 D HA 0.315 4.955 4.640 0.001 0.000 0.238 9 D C -0.195 175.950 176.300 -0.258 0.000 1.138 9 D CA 0.337 54.182 54.000 -0.258 0.000 0.873 9 D CB 0.437 41.135 40.800 -0.170 0.000 1.183 9 D HN 0.704 nan 8.370 nan 0.000 0.458 10 N N -0.416 118.056 118.700 -0.381 0.000 2.430 10 N HA 0.382 5.123 4.740 0.001 0.000 0.290 10 N C 0.138 175.541 175.510 -0.178 0.000 1.063 10 N CA -0.099 52.790 53.050 -0.269 0.000 0.883 10 N CB 2.040 40.343 38.487 -0.306 0.000 1.465 10 N HN 0.408 nan 8.380 nan 0.000 0.493 11 T N -0.855 113.667 114.554 -0.053 0.000 3.087 11 T HA 0.415 4.766 4.350 0.001 0.000 0.283 11 T C 0.762 175.489 174.700 0.045 0.000 0.956 11 T CA 0.289 62.398 62.100 0.016 0.000 0.894 11 T CB 0.694 69.565 68.868 0.004 0.000 1.160 11 T HN 0.403 nan 8.240 nan 0.000 0.532 12 G N 1.050 109.872 108.800 0.037 0.000 3.481 12 G HA2 0.527 4.487 3.960 0.001 0.000 0.180 12 G HA3 0.527 4.487 3.960 0.001 0.000 0.180 12 G C -1.134 173.796 174.900 0.051 0.000 1.345 12 G CA -0.854 44.273 45.100 0.045 0.000 1.104 12 G HN 0.231 nan 8.290 nan 0.000 0.749 13 R N -0.701 119.822 120.500 0.039 0.000 2.460 13 R HA 0.551 4.892 4.340 0.001 0.000 0.303 13 R C -1.494 174.823 176.300 0.029 0.000 0.968 13 R CA -0.351 55.774 56.100 0.041 0.000 0.889 13 R CB 1.678 32.001 30.300 0.039 0.000 1.123 13 R HN 0.392 nan 8.270 nan 0.000 0.455 14 C N 5.208 124.529 119.300 0.034 0.000 2.455 14 C HA 0.424 4.885 4.460 0.001 0.000 0.321 14 C C -0.139 174.868 174.990 0.029 0.000 1.102 14 C CA -0.739 58.294 59.018 0.024 0.000 1.413 14 C CB -0.195 27.556 27.740 0.018 0.000 1.952 14 C HN 0.965 nan 8.230 nan 0.000 0.428 15 R N 4.320 124.826 120.500 0.009 0.000 2.486 15 R HA 0.898 5.238 4.340 0.001 0.000 0.286 15 R C -1.758 174.552 176.300 0.016 0.000 0.999 15 R CA -0.480 55.612 56.100 -0.013 0.000 0.993 15 R CB 0.933 31.168 30.300 -0.109 0.000 1.084 15 R HN 0.573 nan 8.270 nan 0.000 0.487 16 L N 1.763 123.025 121.223 0.066 0.000 2.422 16 L HA 0.527 4.868 4.340 0.001 0.000 0.264 16 L C -1.088 175.914 176.870 0.220 0.000 0.984 16 L CA -0.185 54.756 54.840 0.168 0.000 0.819 16 L CB 2.651 44.874 42.059 0.273 0.000 1.330 16 L HN 1.055 nan 8.230 nan 0.000 0.410 17 S N -0.437 115.323 115.700 0.100 0.000 2.541 17 S HA 0.758 5.229 4.470 0.001 0.000 0.271 17 S C -0.635 173.619 174.600 -0.578 0.000 1.133 17 S CA -0.753 57.368 58.200 -0.132 0.000 0.876 17 S CB 1.647 64.874 63.200 0.044 0.000 1.105 17 S HN 0.617 nan 8.310 nan 0.000 0.470 18 S N 0.980 115.931 115.700 -1.248 0.000 2.592 18 S HA 0.624 5.095 4.470 0.001 0.000 0.271 18 S C -2.751 171.569 174.600 -0.466 0.000 1.326 18 S CA -0.937 56.565 58.200 -1.163 0.000 1.024 18 S CB -0.523 61.637 63.200 -1.734 0.000 0.921 18 S HN 0.603 nan 8.310 nan 0.000 0.527 19 P HA 0.178 nan 4.420 nan 0.000 0.268 19 P C -0.819 176.426 177.300 -0.092 0.000 1.204 19 P CA -0.497 62.524 63.100 -0.132 0.000 0.768 19 P CB 0.266 31.910 31.700 -0.094 0.000 0.842 20 V N 5.879 125.782 119.914 -0.018 0.000 2.485 20 V HA 0.088 4.209 4.120 0.001 0.000 0.287 20 V C -1.649 174.464 176.094 0.032 0.000 1.022 20 V CA -0.939 61.392 62.300 0.051 0.000 1.067 20 V CB -0.354 31.480 31.823 0.019 0.000 0.967 20 V HN 0.613 nan 8.190 nan 0.000 0.479 21 P HA 0.267 nan 4.420 nan 0.000 0.272 21 P C 0.641 177.968 177.300 0.046 0.000 1.230 21 P CA -0.270 62.856 63.100 0.043 0.000 0.788 21 P CB 0.859 32.594 31.700 0.057 0.000 0.949 22 A N 1.663 124.502 122.820 0.033 0.000 1.898 22 A HA -0.130 4.191 4.320 0.001 0.000 0.216 22 A C 1.953 179.558 177.584 0.035 0.000 1.181 22 A CA 1.792 53.844 52.037 0.025 0.000 0.620 22 A CB -1.570 17.441 19.000 0.019 0.000 0.819 22 A HN 0.384 nan 8.150 nan 0.000 0.442 23 V N -0.757 119.189 119.914 0.054 0.000 2.407 23 V HA -0.326 3.795 4.120 0.001 0.000 0.248 23 V C 2.526 178.662 176.094 0.070 0.000 1.055 23 V CA 1.958 64.296 62.300 0.064 0.000 1.049 23 V CB -1.486 30.390 31.823 0.089 0.000 0.662 23 V HN 0.680 nan 8.190 nan 0.000 0.455 24 C N -0.327 119.029 119.300 0.093 0.000 2.432 24 C HA -0.046 4.414 4.460 0.001 0.000 0.280 24 C C 2.814 177.820 174.990 0.026 0.000 1.353 24 C CA 0.590 59.669 59.018 0.102 0.000 1.766 24 C CB -1.231 26.636 27.740 0.212 0.000 1.924 24 C HN 0.480 nan 8.230 nan 0.000 0.509 25 R N 0.496 121.001 120.500 0.009 0.000 2.276 25 R HA -0.006 4.335 4.340 0.001 0.000 0.203 25 R C 1.849 178.141 176.300 -0.013 0.000 1.017 25 R CA 0.656 56.744 56.100 -0.020 0.000 1.010 25 R CB 0.117 30.403 30.300 -0.024 0.000 0.900 25 R HN 0.537 nan 8.270 nan 0.000 0.469 26 K N 0.351 120.753 120.400 0.003 0.000 2.267 26 K HA 0.112 4.433 4.320 0.001 0.000 0.213 26 K C 0.541 177.145 176.600 0.006 0.000 1.060 26 K CA 0.496 56.784 56.287 0.003 0.000 0.935 26 K CB -0.122 32.382 32.500 0.007 0.000 1.096 26 K HN -0.057 nan 8.250 nan 0.000 0.468 27 E N 2.372 122.582 120.200 0.017 0.000 2.390 27 E HA 0.124 4.475 4.350 0.001 0.000 0.261 27 E C -2.485 174.128 176.600 0.021 0.000 1.076 27 E CA -1.761 54.651 56.400 0.021 0.000 0.905 27 E CB 0.072 29.790 29.700 0.031 0.000 0.984 27 E HN -0.020 nan 8.360 nan 0.000 0.427 28 P HA 0.058 nan 4.420 nan 0.000 0.271 28 P C -0.830 176.491 177.300 0.036 0.000 1.216 28 P CA -0.135 62.975 63.100 0.016 0.000 0.771 28 P CB 0.575 32.283 31.700 0.013 0.000 0.864 29 C N 2.750 122.070 119.300 0.033 0.000 2.454 29 C HA 0.572 5.033 4.460 0.001 0.000 0.336 29 C C 0.297 175.327 174.990 0.066 0.000 1.189 29 C CA -0.551 58.508 59.018 0.070 0.000 1.877 29 C CB 1.892 29.681 27.740 0.083 0.000 2.348 29 C HN 0.371 nan 8.230 nan 0.000 0.508 30 V N 4.852 124.835 119.914 0.115 0.000 2.435 30 V HA 0.600 4.721 4.120 0.001 0.000 0.290 30 V C -0.879 175.310 176.094 0.159 0.000 1.030 30 V CA -0.349 62.031 62.300 0.134 0.000 0.881 30 V CB 1.286 33.223 31.823 0.189 0.000 0.983 30 V HN 0.746 nan 8.190 nan 0.000 0.445 31 L N 6.652 127.945 121.223 0.117 0.000 2.341 31 L HA 0.827 5.168 4.340 0.001 0.000 0.278 31 L C 0.135 177.085 176.870 0.134 0.000 1.005 31 L CA -0.047 54.869 54.840 0.126 0.000 0.818 31 L CB 1.363 43.441 42.059 0.032 0.000 1.259 31 L HN 0.803 nan 8.230 nan 0.000 0.418 32 G N 4.208 113.106 108.800 0.162 0.000 2.416 32 G HA2 0.590 4.551 3.960 0.001 0.000 0.324 32 G HA3 0.590 4.551 3.960 0.001 0.000 0.324 32 G C -1.215 173.777 174.900 0.153 0.000 1.194 32 G CA -0.290 44.907 45.100 0.163 0.000 0.922 32 G HN 0.399 nan 8.290 nan 0.000 0.467 33 V N 2.028 122.032 119.914 0.150 0.000 2.555 33 V HA 0.663 4.784 4.120 0.001 0.000 0.302 33 V C -0.737 175.452 176.094 0.157 0.000 1.038 33 V CA -0.862 61.547 62.300 0.182 0.000 0.887 33 V CB 1.953 33.908 31.823 0.220 0.000 0.991 33 V HN 0.750 nan 8.190 nan 0.000 0.434 34 D N 1.585 122.043 120.400 0.097 0.000 2.717 34 D HA 0.598 5.239 4.640 0.001 0.000 0.223 34 D C -0.631 175.497 176.300 -0.286 0.000 1.240 34 D CA 0.056 54.036 54.000 -0.033 0.000 0.801 34 D CB 2.894 43.695 40.800 0.001 0.000 1.556 34 D HN 0.775 nan 8.370 nan 0.000 0.462 35 E N -0.419 119.521 120.200 -0.432 0.000 2.249 35 E HA 0.834 5.185 4.350 0.001 0.000 0.263 35 E C -1.144 175.296 176.600 -0.267 0.000 0.950 35 E CA -0.619 55.404 56.400 -0.629 0.000 0.827 35 E CB 1.992 31.188 29.700 -0.840 0.000 1.220 35 E HN 0.629 nan 8.360 nan 0.000 0.411 36 A N -0.671 122.025 122.820 -0.206 0.000 2.465 36 A HA 0.739 5.060 4.320 0.001 0.000 0.292 36 A C 0.630 178.154 177.584 -0.100 0.000 1.041 36 A CA 0.316 52.286 52.037 -0.111 0.000 0.718 36 A CB 0.666 19.607 19.000 -0.099 0.000 1.266 36 A HN 2.398 nan 8.150 nan 0.000 0.403 37 G N 1.529 110.282 108.800 -0.080 0.000 2.204 37 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 37 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 37 G C 0.784 175.601 174.900 -0.139 0.000 1.062 37 G CA 0.693 45.705 45.100 -0.146 0.000 0.798 37 G HN 1.065 nan 8.290 nan 0.000 0.496 38 R N -0.257 120.214 120.500 -0.048 0.000 2.062 38 R HA 0.064 4.405 4.340 0.001 0.000 0.226 38 R C 2.672 179.036 176.300 0.106 0.000 1.125 38 R CA 1.899 58.019 56.100 0.034 0.000 0.966 38 R CB -0.532 29.798 30.300 0.051 0.000 0.861 38 R HN 0.468 nan 8.270 nan 0.000 0.433 39 G N 1.493 110.327 108.800 0.057 0.000 2.453 39 G HA2 0.042 4.003 3.960 0.001 0.000 0.215 39 G HA3 0.042 4.003 3.960 0.001 0.000 0.215 39 G C -1.784 173.035 174.900 -0.136 0.000 1.147 39 G CA -0.269 44.898 45.100 0.112 0.000 0.802 39 G HN 0.364 nan 8.290 nan 0.000 0.535 40 P HA 0.128 nan 4.420 nan 0.000 0.270 40 P C 0.950 177.763 177.300 -0.812 0.000 1.223 40 P CA -0.152 62.404 63.100 -0.905 0.000 0.785 40 P CB 1.874 32.960 31.700 -1.024 0.000 0.923 41 V N 0.389 119.833 119.914 -0.784 0.000 2.649 41 V HA -0.053 4.068 4.120 0.001 0.000 0.248 41 V C 1.279 176.777 176.094 -0.993 0.000 1.054 41 V CA 1.257 62.946 62.300 -1.020 0.000 1.073 41 V CB -0.751 30.740 31.823 -0.553 0.000 0.699 41 V HN 0.339 nan 8.190 nan 0.000 0.463 42 L N -0.093 120.566 121.223 -0.940 0.000 2.331 42 L HA 0.784 5.124 4.340 0.001 0.000 0.275 42 L C 0.633 176.714 176.870 -1.316 0.000 1.022 42 L CA 0.923 55.044 54.840 -1.198 0.000 0.812 42 L CB 1.160 42.481 42.059 -1.230 0.000 1.257 42 L HN 0.350 nan 8.230 nan 0.000 0.435 43 G N 2.292 109.958 108.800 -1.890 0.000 2.828 43 G HA2 -0.116 3.845 3.960 0.001 0.000 0.463 43 G HA3 -0.116 3.845 3.960 0.001 0.000 0.463 43 G C -2.996 171.337 174.900 -0.945 0.000 1.394 43 G CA -0.765 43.408 45.100 -1.545 0.000 0.862 43 G HN 0.503 nan 8.290 nan 0.000 0.540 44 P HA 0.524 nan 4.420 nan 0.000 0.280 44 P C -0.398 176.751 177.300 -0.252 0.000 1.272 44 P CA -0.694 62.197 63.100 -0.348 0.000 0.819 44 P CB 1.077 32.702 31.700 -0.125 0.000 1.122 45 M N 1.196 120.714 119.600 -0.136 0.000 2.227 45 M HA 0.376 4.857 4.480 0.001 0.000 0.335 45 M C -1.529 174.780 176.300 0.015 0.000 1.053 45 M CA -0.790 54.470 55.300 -0.067 0.000 0.973 45 M CB 1.123 33.715 32.600 -0.012 0.000 1.623 45 M HN -0.014 nan 8.290 nan 0.000 0.434 46 V N 5.459 125.370 119.914 -0.004 0.000 2.459 46 V HA 0.434 4.555 4.120 0.001 0.000 0.295 46 V C -1.287 174.819 176.094 0.020 0.000 1.029 46 V CA -0.585 61.732 62.300 0.029 0.000 0.874 46 V CB 1.600 33.411 31.823 -0.020 0.000 0.985 46 V HN 0.744 nan 8.190 nan 0.000 0.438 47 Y N 2.277 122.600 120.300 0.038 0.000 2.393 47 Y HA 0.775 5.326 4.550 0.001 0.000 0.341 47 Y C 0.259 176.204 175.900 0.075 0.000 0.988 47 Y CA -0.295 57.845 58.100 0.065 0.000 1.078 47 Y CB 2.155 40.664 38.460 0.083 0.000 1.203 47 Y HN 0.780 nan 8.280 nan 0.000 0.453 48 A N 4.404 127.330 122.820 0.178 0.000 2.515 48 A HA 0.843 5.164 4.320 0.001 0.000 0.298 48 A C -1.514 176.195 177.584 0.209 0.000 1.059 48 A CA -0.691 51.453 52.037 0.180 0.000 0.698 48 A CB 1.075 20.139 19.000 0.106 0.000 1.289 48 A HN 0.744 nan 8.150 nan 0.000 0.404 49 I N -2.559 118.155 120.570 0.241 0.000 2.689 49 I HA 0.872 5.043 4.170 0.001 0.000 0.299 49 I C -0.387 175.891 176.117 0.269 0.000 1.059 49 I CA -0.708 60.740 61.300 0.247 0.000 1.055 49 I CB 1.563 39.713 38.000 0.251 0.000 1.243 49 I HN 1.010 nan 8.210 nan 0.000 0.425 50 C N 5.058 124.491 119.300 0.222 0.000 2.535 50 C HA 0.898 5.359 4.460 0.001 0.000 0.319 50 C C -0.873 174.210 174.990 0.154 0.000 1.171 50 C CA -0.674 58.420 59.018 0.126 0.000 1.394 50 C CB 1.152 28.946 27.740 0.090 0.000 1.990 50 C HN 0.868 nan 8.230 nan 0.000 0.466 51 Y N 1.706 122.062 120.300 0.093 0.000 2.477 51 Y HA 0.832 5.383 4.550 0.001 0.000 0.347 51 Y C -0.099 175.841 175.900 0.067 0.000 0.981 51 Y CA -1.856 56.286 58.100 0.071 0.000 1.033 51 Y CB 0.707 39.197 38.460 0.049 0.000 1.245 51 Y HN 1.480 nan 8.280 nan 0.000 0.455 52 C N 0.759 120.201 119.300 0.236 0.000 3.170 52 C HA 0.805 5.266 4.460 0.001 0.000 0.319 52 C C -3.108 172.011 174.990 0.214 0.000 1.260 52 C CA -2.328 56.827 59.018 0.228 0.000 1.374 52 C CB 1.907 29.803 27.740 0.259 0.000 1.739 52 C HN 0.706 nan 8.230 nan 0.000 0.479 53 P HA 0.217 nan 4.420 nan 0.000 0.272 53 P C 0.953 178.312 177.300 0.098 0.000 1.223 53 P CA -0.251 62.925 63.100 0.125 0.000 0.784 53 P CB 0.560 32.320 31.700 0.100 0.000 0.923 54 L N 3.552 124.819 121.223 0.073 0.000 2.013 54 L HA -0.135 4.205 4.340 0.001 0.000 0.212 54 L C -0.445 176.446 176.870 0.036 0.000 1.073 54 L CA 2.188 57.064 54.840 0.059 0.000 0.753 54 L CB -1.375 40.714 42.059 0.050 0.000 0.890 54 L HN 0.526 nan 8.230 nan 0.000 0.432 55 P HA -0.140 nan 4.420 nan 0.000 0.226 55 P C 1.016 178.292 177.300 -0.041 0.000 1.153 55 P CA 1.037 64.132 63.100 -0.009 0.000 0.777 55 P CB 0.004 31.696 31.700 -0.014 0.000 0.794 56 R N -0.422 120.055 120.500 -0.038 0.000 2.334 56 R HA 0.243 4.584 4.340 0.001 0.000 0.220 56 R C 2.184 178.459 176.300 -0.041 0.000 0.917 56 R CA 0.140 56.166 56.100 -0.123 0.000 1.073 56 R CB -1.420 28.804 30.300 -0.126 0.000 1.056 56 R HN 0.071 nan 8.270 nan 0.000 0.506 57 L N -0.870 120.367 121.223 0.023 0.000 2.083 57 L HA 0.094 4.435 4.340 0.001 0.000 0.209 57 L C 2.341 179.232 176.870 0.035 0.000 1.083 57 L CA 2.292 57.168 54.840 0.059 0.000 0.752 57 L CB -1.785 40.306 42.059 0.054 0.000 0.899 57 L HN 0.390 nan 8.230 nan 0.000 0.433 58 A N -0.367 122.448 122.820 -0.008 0.000 1.969 58 A HA -0.212 4.109 4.320 0.001 0.000 0.218 58 A C 2.057 179.626 177.584 -0.025 0.000 1.169 58 A CA 1.653 53.680 52.037 -0.016 0.000 0.635 58 A CB -0.806 18.175 19.000 -0.032 0.000 0.810 58 A HN 0.678 nan 8.150 nan 0.000 0.445 59 D N -0.710 119.637 120.400 -0.089 0.000 2.219 59 D HA -0.068 4.573 4.640 0.001 0.000 0.205 59 D C 1.687 178.055 176.300 0.113 0.000 0.970 59 D CA 0.732 54.653 54.000 -0.132 0.000 0.851 59 D CB -0.121 40.325 40.800 -0.590 0.000 0.943 59 D HN 0.383 nan 8.370 nan 0.000 0.488 60 L N 0.716 122.066 121.223 0.211 0.000 2.109 60 L HA -0.074 4.267 4.340 0.001 0.000 0.207 60 L C 1.752 178.701 176.870 0.131 0.000 1.086 60 L CA 1.507 56.506 54.840 0.265 0.000 0.760 60 L CB -0.079 42.121 42.059 0.236 0.000 0.910 60 L HN -0.032 nan 8.230 nan 0.000 0.437 61 E N -0.478 119.770 120.200 0.081 0.000 2.152 61 E HA -0.143 4.207 4.350 0.001 0.000 0.192 61 E C 2.107 178.732 176.600 0.042 0.000 0.983 61 E CA 0.864 57.292 56.400 0.046 0.000 0.818 61 E CB -0.230 29.485 29.700 0.025 0.000 0.758 61 E HN 0.617 nan 8.360 nan 0.000 0.467 62 A N 1.286 124.135 122.820 0.048 0.000 2.067 62 A HA -0.080 4.240 4.320 0.001 0.000 0.219 62 A C 1.960 179.578 177.584 0.057 0.000 1.158 62 A CA 0.570 52.632 52.037 0.041 0.000 0.661 62 A CB -0.164 18.854 19.000 0.030 0.000 0.801 62 A HN 0.139 nan 8.150 nan 0.000 0.452 63 L N -0.778 120.496 121.223 0.085 0.000 2.622 63 L HA -0.011 4.330 4.340 0.001 0.000 0.233 63 L C 0.129 177.024 176.870 0.041 0.000 1.156 63 L CA 1.101 55.986 54.840 0.074 0.000 0.866 63 L CB -0.975 41.137 42.059 0.087 0.000 0.980 63 L HN 0.385 nan 8.230 nan 0.000 0.448 64 K N -0.289 120.131 120.400 0.034 0.000 3.244 64 K HA -0.145 4.175 4.320 0.001 0.000 0.270 64 K C -0.345 176.266 176.600 0.018 0.000 1.016 64 K CA 0.178 56.477 56.287 0.021 0.000 0.754 64 K CB -2.419 30.090 32.500 0.016 0.000 1.326 64 K HN 0.030 nan 8.250 nan 0.000 0.465 65 V N 0.803 120.730 119.914 0.021 0.000 2.408 65 V HA 0.507 4.628 4.120 0.001 0.000 0.267 65 V C 0.900 177.001 176.094 0.012 0.000 1.047 65 V CA 0.159 62.470 62.300 0.019 0.000 0.937 65 V CB 1.265 33.103 31.823 0.026 0.000 0.999 65 V HN 0.540 nan 8.190 nan 0.000 0.472 66 A N 3.439 126.262 122.820 0.006 0.000 2.389 66 A HA 0.781 5.102 4.320 0.001 0.000 0.293 66 A C 0.204 177.786 177.584 -0.003 0.000 1.186 66 A CA -0.086 51.950 52.037 -0.002 0.000 0.828 66 A CB 0.711 19.708 19.000 -0.006 0.000 1.369 66 A HN 0.796 nan 8.150 nan 0.000 0.446 67 D N -0.027 120.367 120.400 -0.010 0.000 2.451 67 D HA 0.353 4.993 4.640 0.001 0.000 0.254 67 D C 1.129 177.422 176.300 -0.012 0.000 1.204 67 D CA 0.624 54.617 54.000 -0.011 0.000 0.896 67 D CB 0.382 41.172 40.800 -0.017 0.000 1.136 67 D HN 0.726 nan 8.370 nan 0.000 0.499 68 S N 1.307 117.000 115.700 -0.011 0.000 2.400 68 S HA -0.254 4.217 4.470 0.001 0.000 0.234 68 S C 2.055 176.642 174.600 -0.022 0.000 1.049 68 S CA 2.212 60.401 58.200 -0.017 0.000 1.039 68 S CB -0.198 62.990 63.200 -0.021 0.000 0.856 68 S HN 0.649 nan 8.310 nan 0.000 0.465 69 K N -0.157 120.230 120.400 -0.022 0.000 2.147 69 K HA -0.039 4.282 4.320 0.001 0.000 0.205 69 K C 2.261 178.847 176.600 -0.024 0.000 1.049 69 K CA 1.677 57.949 56.287 -0.026 0.000 0.936 69 K CB -0.577 31.907 32.500 -0.027 0.000 0.722 69 K HN 0.554 nan 8.250 nan 0.000 0.446 70 T N 0.508 115.049 114.554 -0.020 0.000 3.118 70 T HA 0.127 4.478 4.350 0.001 0.000 0.260 70 T C 0.683 175.373 174.700 -0.017 0.000 1.139 70 T CA 0.651 62.740 62.100 -0.018 0.000 1.085 70 T CB -0.388 68.470 68.868 -0.017 0.000 0.934 70 T HN -0.060 nan 8.240 nan 0.000 0.518 71 L N -0.036 121.176 121.223 -0.018 0.000 2.331 71 L HA 0.667 5.008 4.340 0.001 0.000 0.268 71 L C -0.204 176.654 176.870 -0.020 0.000 1.015 71 L CA -1.253 53.577 54.840 -0.017 0.000 0.807 71 L CB 1.665 43.715 42.059 -0.015 0.000 1.293 71 L HN 0.068 nan 8.230 nan 0.000 0.451 72 L N -0.145 121.067 121.223 -0.019 0.000 2.365 72 L HA 0.464 4.804 4.340 0.001 0.000 0.267 72 L C 1.569 178.423 176.870 -0.027 0.000 1.033 72 L CA -0.094 54.733 54.840 -0.021 0.000 0.802 72 L CB 1.184 43.232 42.059 -0.017 0.000 1.267 72 L HN 0.824 nan 8.230 nan 0.000 0.457 73 E N 0.133 120.315 120.200 -0.031 0.000 2.077 73 E HA -0.177 4.174 4.350 0.001 0.000 0.193 73 E C 1.926 178.504 176.600 -0.036 0.000 0.989 73 E CA 2.019 58.394 56.400 -0.041 0.000 0.800 73 E CB -0.739 28.938 29.700 -0.039 0.000 0.746 73 E HN 0.726 nan 8.360 nan 0.000 0.452 74 S N 0.129 115.814 115.700 -0.024 0.000 2.368 74 S HA -0.150 4.321 4.470 0.001 0.000 0.225 74 S C 2.114 176.708 174.600 -0.010 0.000 1.030 74 S CA 1.230 59.421 58.200 -0.016 0.000 0.999 74 S CB -0.162 63.032 63.200 -0.011 0.000 0.844 74 S HN 0.671 nan 8.310 nan 0.000 0.459 75 E N 0.933 121.126 120.200 -0.011 0.000 2.106 75 E HA -0.069 4.282 4.350 0.001 0.000 0.192 75 E C 2.368 178.967 176.600 -0.002 0.000 0.984 75 E CA 0.588 56.985 56.400 -0.005 0.000 0.806 75 E CB 0.057 29.752 29.700 -0.007 0.000 0.750 75 E HN 0.356 nan 8.360 nan 0.000 0.458 76 R N 0.289 120.781 120.500 -0.014 0.000 2.075 76 R HA -0.117 4.223 4.340 0.001 0.000 0.232 76 R C 2.254 178.555 176.300 0.002 0.000 1.126 76 R CA 1.362 57.453 56.100 -0.015 0.000 0.963 76 R CB -0.101 30.170 30.300 -0.049 0.000 0.858 76 R HN 0.193 nan 8.270 nan 0.000 0.435 77 E N 0.332 120.521 120.200 -0.018 0.000 2.085 77 E HA -0.233 4.118 4.350 0.001 0.000 0.194 77 E C 2.047 178.688 176.600 0.068 0.000 0.994 77 E CA 1.672 58.071 56.400 -0.001 0.000 0.801 77 E CB 0.002 29.686 29.700 -0.028 0.000 0.743 77 E HN 0.352 nan 8.360 nan 0.000 0.453 78 R N 0.198 120.723 120.500 0.041 0.000 2.115 78 R HA -0.071 4.270 4.340 0.001 0.000 0.226 78 R C 2.007 178.331 176.300 0.040 0.000 1.100 78 R CA 0.860 56.984 56.100 0.040 0.000 0.980 78 R CB -0.364 29.949 30.300 0.022 0.000 0.875 78 R HN 0.041 nan 8.270 nan 0.000 0.445 79 L N 0.234 121.483 121.223 0.043 0.000 2.093 79 L HA 0.008 4.348 4.340 0.001 0.000 0.208 79 L C 2.172 179.062 176.870 0.034 0.000 1.085 79 L CA 1.465 56.324 54.840 0.032 0.000 0.755 79 L CB -0.523 41.554 42.059 0.029 0.000 0.904 79 L HN 0.164 nan 8.230 nan 0.000 0.435 80 F N -0.105 119.786 119.950 -0.098 0.000 2.146 80 F HA -0.159 4.368 4.527 0.001 0.000 0.298 80 F C 2.310 178.038 175.800 -0.120 0.000 1.096 80 F CA 1.238 59.144 58.000 -0.157 0.000 1.275 80 F CB -0.265 38.607 39.000 -0.215 0.000 1.008 80 F HN 0.041 nan 8.300 nan 0.000 0.480 81 A N 0.457 123.303 122.820 0.043 0.000 1.930 81 A HA -0.104 4.216 4.320 0.001 0.000 0.217 81 A C 2.305 179.856 177.584 -0.055 0.000 1.175 81 A CA 2.188 54.224 52.037 -0.003 0.000 0.627 81 A CB -1.301 17.734 19.000 0.059 0.000 0.815 81 A HN 0.399 nan 8.150 nan 0.000 0.443 82 K N 0.490 120.863 120.400 -0.044 0.000 2.026 82 K HA -0.118 4.202 4.320 0.001 0.000 0.208 82 K C 2.061 178.606 176.600 -0.091 0.000 1.048 82 K CA 2.060 58.322 56.287 -0.042 0.000 0.929 82 K CB -1.201 31.289 32.500 -0.017 0.000 0.713 82 K HN 0.872 nan 8.250 nan 0.000 0.439 83 M N -1.111 118.397 119.600 -0.153 0.000 2.419 83 M HA 0.147 4.628 4.480 0.001 0.000 0.264 83 M C 2.037 178.200 176.300 -0.229 0.000 1.082 83 M CA 1.882 57.047 55.300 -0.226 0.000 1.119 83 M CB -0.252 32.209 32.600 -0.231 0.000 1.398 83 M HN 0.333 nan 8.290 nan 0.000 0.453 84 E N 1.793 121.862 120.200 -0.219 0.000 2.358 84 E HA 0.005 4.356 4.350 0.001 0.000 0.195 84 E C 1.497 178.061 176.600 -0.061 0.000 1.010 84 E CA 1.427 57.772 56.400 -0.091 0.000 0.856 84 E CB -1.379 28.254 29.700 -0.113 0.000 0.795 84 E HN 0.843 nan 8.360 nan 0.000 0.504 85 D N 0.451 120.807 120.400 -0.074 0.000 2.240 85 D HA 0.025 4.666 4.640 0.001 0.000 0.206 85 D C 1.792 178.062 176.300 -0.049 0.000 0.963 85 D CA 1.063 55.038 54.000 -0.041 0.000 0.863 85 D CB -0.473 40.314 40.800 -0.021 0.000 0.973 85 D HN 0.567 nan 8.370 nan 0.000 0.501 86 T N -1.143 113.351 114.554 -0.101 0.000 2.899 86 T HA 0.321 4.672 4.350 0.001 0.000 0.295 86 T C 0.751 175.362 174.700 -0.148 0.000 1.033 86 T CA 0.314 62.348 62.100 -0.110 0.000 1.084 86 T CB 1.645 70.365 68.868 -0.246 0.000 0.979 86 T HN 0.259 nan 8.240 nan 0.000 0.532 87 D N 1.568 121.956 120.400 -0.021 0.000 2.149 87 D HA -0.090 4.551 4.640 0.001 0.000 0.206 87 D C 1.744 178.040 176.300 -0.007 0.000 0.967 87 D CA 0.801 54.803 54.000 0.005 0.000 0.848 87 D CB -0.888 39.959 40.800 0.078 0.000 0.998 87 D HN 0.689 nan 8.370 nan 0.000 0.474 88 F N 0.797 120.740 119.950 -0.012 0.000 2.408 88 F HA 0.103 4.631 4.527 0.001 0.000 0.300 88 F C 0.777 176.567 175.800 -0.017 0.000 1.090 88 F CA -0.031 57.968 58.000 -0.002 0.000 1.427 88 F CB -0.399 38.605 39.000 0.006 0.000 1.070 88 F HN -0.075 nan 8.300 nan 0.000 0.549 89 V N 1.553 121.150 119.914 -0.527 0.000 2.448 89 V HA 0.823 4.943 4.120 0.001 0.000 0.295 89 V C 0.058 175.898 176.094 -0.423 0.000 1.025 89 V CA -0.356 61.678 62.300 -0.443 0.000 0.859 89 V CB 0.946 32.456 31.823 -0.523 0.000 0.988 89 V HN 0.356 nan 8.190 nan 0.000 0.431 90 G N 6.985 115.376 108.800 -0.682 0.000 2.448 90 G HA2 0.735 4.695 3.960 0.001 0.000 0.324 90 G HA3 0.735 4.695 3.960 0.001 0.000 0.324 90 G C -1.057 173.213 174.900 -1.051 0.000 1.203 90 G CA -0.713 43.781 45.100 -1.009 0.000 0.954 90 G HN 0.944 nan 8.290 nan 0.000 0.480 91 W N -0.317 120.695 121.300 -0.480 0.000 2.975 91 W HA 0.817 5.477 4.660 0.001 0.000 0.342 91 W C -0.820 175.741 176.519 0.070 0.000 1.168 91 W CA -1.636 55.606 57.345 -0.172 0.000 1.141 91 W CB 1.726 31.122 29.460 -0.106 0.000 1.445 91 W HN 1.056 nan 8.180 nan 0.000 0.560 92 A N 3.548 126.683 122.820 0.525 0.000 2.491 92 A HA 0.621 4.942 4.320 0.001 0.000 0.293 92 A C -1.351 176.441 177.584 0.347 0.000 1.047 92 A CA -0.750 51.522 52.037 0.391 0.000 0.735 92 A CB 1.383 20.542 19.000 0.265 0.000 1.281 92 A HN 0.906 nan 8.150 nan 0.000 0.398 93 L N -0.762 120.641 121.223 0.300 0.000 2.333 93 L HA 0.923 5.263 4.340 0.001 0.000 0.263 93 L C -1.530 175.410 176.870 0.117 0.000 1.014 93 L CA -0.592 54.366 54.840 0.197 0.000 0.820 93 L CB 1.943 44.096 42.059 0.156 0.000 1.352 93 L HN 0.586 nan 8.230 nan 0.000 0.421 94 D N 1.207 121.678 120.400 0.118 0.000 2.542 94 D HA 0.428 5.069 4.640 0.001 0.000 0.252 94 D C -1.107 175.255 176.300 0.102 0.000 1.222 94 D CA -0.106 53.949 54.000 0.092 0.000 0.895 94 D CB 2.534 43.389 40.800 0.093 0.000 1.207 94 D HN 0.408 nan 8.370 nan 0.000 0.558 95 V N 5.239 125.201 119.914 0.079 0.000 2.320 95 V HA 0.282 4.403 4.120 0.001 0.000 0.265 95 V C 0.403 176.552 176.094 0.092 0.000 1.048 95 V CA -0.522 61.828 62.300 0.083 0.000 0.865 95 V CB 0.456 32.332 31.823 0.088 0.000 1.043 95 V HN 0.340 nan 8.190 nan 0.000 0.474 96 L N 4.700 125.974 121.223 0.085 0.000 2.265 96 L HA 0.480 4.821 4.340 0.001 0.000 0.288 96 L C 0.894 177.808 176.870 0.073 0.000 1.058 96 L CA -0.144 54.742 54.840 0.078 0.000 0.809 96 L CB 1.208 43.310 42.059 0.071 0.000 1.179 96 L HN 0.695 nan 8.230 nan 0.000 0.429 97 S N 3.271 119.044 115.700 0.122 0.000 2.585 97 S HA 0.246 4.717 4.470 0.001 0.000 0.273 97 S C -1.474 173.147 174.600 0.034 0.000 1.339 97 S CA -1.065 57.245 58.200 0.183 0.000 1.028 97 S CB 0.814 64.181 63.200 0.279 0.000 0.906 97 S HN 0.552 nan 8.310 nan 0.000 0.528 98 P HA -0.073 nan 4.420 nan 0.000 0.231 98 P C 0.727 178.028 177.300 0.001 0.000 1.158 98 P CA 0.920 63.919 63.100 -0.169 0.000 0.763 98 P CB -0.111 31.360 31.700 -0.381 0.000 0.805 99 N N 0.225 118.980 118.700 0.092 0.000 2.197 99 N HA -0.091 4.650 4.740 0.001 0.000 0.184 99 N C 1.733 177.292 175.510 0.082 0.000 1.030 99 N CA 0.566 53.686 53.050 0.118 0.000 0.851 99 N CB -1.034 37.535 38.487 0.137 0.000 1.003 99 N HN -0.047 nan 8.380 nan 0.000 0.430 100 L N 0.352 121.620 121.223 0.076 0.000 2.083 100 L HA 0.037 4.377 4.340 0.001 0.000 0.209 100 L C 1.944 178.859 176.870 0.074 0.000 1.083 100 L CA 1.229 56.111 54.840 0.069 0.000 0.752 100 L CB -0.317 41.783 42.059 0.069 0.000 0.899 100 L HN 0.263 nan 8.230 nan 0.000 0.433 101 I N -1.295 119.309 120.570 0.057 0.000 2.226 101 I HA -0.296 3.874 4.170 0.001 0.000 0.245 101 I C 2.397 178.579 176.117 0.108 0.000 1.100 101 I CA 1.415 62.754 61.300 0.065 0.000 1.374 101 I CB -0.325 37.666 38.000 -0.015 0.000 1.057 101 I HN 0.196 nan 8.210 nan 0.000 0.413 102 S N 0.006 115.766 115.700 0.101 0.000 2.345 102 S HA -0.162 4.309 4.470 0.001 0.000 0.219 102 S C 2.185 176.833 174.600 0.081 0.000 1.031 102 S CA 1.881 60.165 58.200 0.139 0.000 0.984 102 S CB -0.540 62.781 63.200 0.201 0.000 0.874 102 S HN 0.628 nan 8.310 nan 0.000 0.451 103 T N 1.631 116.212 114.554 0.045 0.000 2.720 103 T HA -0.137 4.213 4.350 0.001 0.000 0.268 103 T C 2.028 176.744 174.700 0.027 0.000 1.037 103 T CA 1.762 63.865 62.100 0.005 0.000 1.144 103 T CB -0.787 68.083 68.868 0.004 0.000 0.864 103 T HN 0.474 nan 8.240 nan 0.000 0.444 104 S N 1.171 116.919 115.700 0.081 0.000 2.428 104 S HA 0.097 4.568 4.470 0.001 0.000 0.230 104 S C 2.168 176.889 174.600 0.201 0.000 1.014 104 S CA 0.766 59.057 58.200 0.151 0.000 0.957 104 S CB -0.613 62.726 63.200 0.232 0.000 0.784 104 S HN 0.483 nan 8.310 nan 0.000 0.499 105 M N 0.399 120.080 119.600 0.134 0.000 2.394 105 M HA 0.299 4.779 4.480 0.001 0.000 0.266 105 M C 0.262 176.595 176.300 0.056 0.000 1.098 105 M CA 0.838 56.198 55.300 0.100 0.000 1.149 105 M CB -0.085 32.569 32.600 0.090 0.000 1.369 105 M HN 0.224 nan 8.290 nan 0.000 0.450 106 L N 0.749 121.985 121.223 0.023 0.000 2.923 106 L HA 0.341 4.681 4.340 0.001 0.000 0.231 106 L C 0.653 177.461 176.870 -0.103 0.000 1.300 106 L CA -0.838 53.970 54.840 -0.053 0.000 1.184 106 L CB -0.337 41.674 42.059 -0.080 0.000 1.511 106 L HN 0.061 nan 8.230 nan 0.000 0.448 107 G N -0.698 108.068 108.800 -0.056 0.000 2.606 107 G HA2 0.265 4.225 3.960 0.001 0.000 0.262 107 G HA3 0.265 4.225 3.960 0.001 0.000 0.262 107 G C 0.739 175.590 174.900 -0.082 0.000 1.394 107 G CA -0.466 44.592 45.100 -0.070 0.000 1.044 107 G HN 0.193 nan 8.290 nan 0.000 0.553 108 R N -1.393 119.068 120.500 -0.065 0.000 2.115 108 R HA 0.020 4.360 4.340 0.001 0.000 0.226 108 R C 0.751 177.031 176.300 -0.034 0.000 1.100 108 R CA 0.727 56.797 56.100 -0.049 0.000 0.980 108 R CB -0.339 29.939 30.300 -0.038 0.000 0.875 108 R HN 0.359 nan 8.270 nan 0.000 0.445 109 V N -2.154 117.742 119.914 -0.030 0.000 2.715 109 V HA 0.553 4.674 4.120 0.001 0.000 0.310 109 V C -0.039 176.068 176.094 0.021 0.000 1.054 109 V CA -1.349 60.945 62.300 -0.011 0.000 0.928 109 V CB 1.407 33.217 31.823 -0.023 0.000 1.007 109 V HN 0.026 nan 8.190 nan 0.000 0.437 110 K N 2.120 122.540 120.400 0.034 0.000 2.363 110 K HA 0.386 4.707 4.320 0.001 0.000 0.289 110 K C -0.912 175.764 176.600 0.126 0.000 1.063 110 K CA -0.072 56.246 56.287 0.052 0.000 0.967 110 K CB -0.090 32.423 32.500 0.022 0.000 0.987 110 K HN 1.127 nan 8.250 nan 0.000 0.473 111 Y N 4.710 124.987 120.300 -0.037 0.000 2.749 111 Y HA 0.183 4.733 4.550 0.001 0.000 0.343 111 Y C 0.205 176.077 175.900 -0.048 0.000 1.015 111 Y CA -2.088 55.989 58.100 -0.039 0.000 1.270 111 Y CB 0.442 38.883 38.460 -0.032 0.000 1.097 111 Y HN 0.837 nan 8.280 nan 0.000 0.571 112 N N 3.824 122.393 118.700 -0.219 0.000 2.267 112 N HA -0.102 4.639 4.740 0.001 0.000 0.226 112 N C 1.077 176.332 175.510 -0.425 0.000 1.314 112 N CA -0.003 52.882 53.050 -0.276 0.000 0.887 112 N CB 0.785 39.144 38.487 -0.214 0.000 1.120 112 N HN 0.836 nan 8.380 nan 0.000 0.440 113 L N 0.240 121.270 121.223 -0.321 0.000 2.017 113 L HA -0.211 4.130 4.340 0.001 0.000 0.208 113 L C 2.133 178.781 176.870 -0.371 0.000 1.073 113 L CA 1.331 56.003 54.840 -0.279 0.000 0.745 113 L CB -0.419 41.505 42.059 -0.225 0.000 0.894 113 L HN 0.510 nan 8.230 nan 0.000 0.432 114 N N -0.175 118.271 118.700 -0.422 0.000 2.036 114 N HA -0.218 4.523 4.740 0.001 0.000 0.195 114 N C 1.932 176.832 175.510 -1.016 0.000 1.037 114 N CA 1.968 54.612 53.050 -0.676 0.000 0.855 114 N CB -0.404 37.801 38.487 -0.469 0.000 1.033 114 N HN 0.505 nan 8.380 nan 0.000 0.423 115 S N 1.631 116.951 115.700 -0.633 0.000 2.368 115 S HA -0.120 4.351 4.470 0.001 0.000 0.225 115 S C 2.137 176.469 174.600 -0.447 0.000 1.030 115 S CA 0.762 58.696 58.200 -0.444 0.000 0.999 115 S CB -0.753 62.272 63.200 -0.292 0.000 0.844 115 S HN 0.232 nan 8.310 nan 0.000 0.459 116 L N 2.895 123.688 121.223 -0.716 0.000 2.012 116 L HA -0.094 4.246 4.340 0.001 0.000 0.210 116 L C 2.647 179.389 176.870 -0.213 0.000 1.073 116 L CA 2.372 56.948 54.840 -0.440 0.000 0.748 116 L CB -1.094 40.711 42.059 -0.422 0.000 0.891 116 L HN 0.589 nan 8.230 nan 0.000 0.431 117 S N -1.871 113.669 115.700 -0.267 0.000 2.383 117 S HA -0.205 4.266 4.470 0.001 0.000 0.227 117 S C 2.005 176.458 174.600 -0.244 0.000 1.026 117 S CA 1.011 59.088 58.200 -0.206 0.000 0.981 117 S CB -0.911 62.304 63.200 0.025 0.000 0.818 117 S HN 0.602 nan 8.310 nan 0.000 0.472 118 H N 1.961 120.923 119.070 -0.180 0.000 2.389 118 H HA 0.119 4.675 4.556 0.001 0.000 0.299 118 H C 1.809 177.157 175.328 0.033 0.000 1.081 118 H CA 1.301 57.339 56.048 -0.017 0.000 1.345 118 H CB -0.740 29.029 29.762 0.011 0.000 1.393 118 H HN 0.469 nan 8.280 nan 0.000 0.520 119 D N -0.146 120.320 120.400 0.111 0.000 2.149 119 D HA -0.075 4.566 4.640 0.001 0.000 0.201 119 D C 1.796 178.116 176.300 0.033 0.000 0.972 119 D CA 1.185 55.251 54.000 0.109 0.000 0.835 119 D CB -0.122 40.781 40.800 0.171 0.000 0.966 119 D HN 0.315 nan 8.370 nan 0.000 0.476 120 T N 0.757 115.253 114.554 -0.097 0.000 2.867 120 T HA -0.073 4.278 4.350 0.001 0.000 0.268 120 T C 1.974 176.534 174.700 -0.233 0.000 1.057 120 T CA 1.177 63.170 62.100 -0.178 0.000 1.136 120 T CB -0.036 68.676 68.868 -0.260 0.000 0.874 120 T HN 0.159 nan 8.240 nan 0.000 0.466 121 A N 1.848 124.465 122.820 -0.337 0.000 1.873 121 A HA -0.095 4.226 4.320 0.001 0.000 0.215 121 A C 2.655 180.296 177.584 0.095 0.000 1.186 121 A CA 2.103 54.079 52.037 -0.102 0.000 0.616 121 A CB -1.259 17.783 19.000 0.071 0.000 0.823 121 A HN 0.606 nan 8.150 nan 0.000 0.442 122 T N -2.455 112.205 114.554 0.178 0.000 2.788 122 T HA -0.007 4.344 4.350 0.001 0.000 0.268 122 T C 1.925 176.820 174.700 0.326 0.000 1.044 122 T CA 1.675 63.996 62.100 0.368 0.000 1.139 122 T CB -1.023 68.066 68.868 0.369 0.000 0.867 122 T HN 0.433 nan 8.240 nan 0.000 0.454 123 G N 1.524 110.435 108.800 0.185 0.000 2.442 123 G HA2 -0.084 3.877 3.960 0.001 0.000 0.219 123 G HA3 -0.084 3.877 3.960 0.001 0.000 0.219 123 G C 1.540 176.550 174.900 0.183 0.000 1.141 123 G CA 0.892 46.088 45.100 0.160 0.000 0.763 123 G HN 0.533 nan 8.290 nan 0.000 0.554 124 L N -0.134 121.179 121.223 0.150 0.000 2.072 124 L HA 0.096 4.436 4.340 0.001 0.000 0.205 124 L C 2.816 179.790 176.870 0.173 0.000 1.079 124 L CA 0.472 55.409 54.840 0.161 0.000 0.752 124 L CB -0.279 41.870 42.059 0.150 0.000 0.906 124 L HN 0.180 nan 8.230 nan 0.000 0.436 125 I N -0.509 120.112 120.570 0.085 0.000 2.226 125 I HA -0.304 3.867 4.170 0.001 0.000 0.245 125 I C 2.657 178.786 176.117 0.021 0.000 1.100 125 I CA 1.064 62.306 61.300 -0.096 0.000 1.374 125 I CB -0.247 37.435 38.000 -0.531 0.000 1.057 125 I HN 0.292 nan 8.210 nan 0.000 0.413 126 Q N 0.578 120.533 119.800 0.259 0.000 2.079 126 Q HA -0.266 4.075 4.340 0.001 0.000 0.200 126 Q C 2.159 178.263 176.000 0.174 0.000 0.974 126 Q CA 1.824 57.806 55.803 0.299 0.000 0.840 126 Q CB -0.703 28.218 28.738 0.305 0.000 0.898 126 Q HN 0.578 nan 8.270 nan 0.000 0.430 127 Y N 0.035 120.377 120.300 0.070 0.000 2.151 127 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 127 Y C 1.969 177.865 175.900 -0.008 0.000 1.166 127 Y CA 2.083 60.206 58.100 0.038 0.000 1.163 127 Y CB -0.495 37.999 38.460 0.057 0.000 0.974 127 Y HN 0.213 nan 8.280 nan 0.000 0.511 128 A N 0.047 122.914 122.820 0.079 0.000 1.898 128 A HA -0.116 4.204 4.320 0.001 0.000 0.216 128 A C 2.285 179.760 177.584 -0.182 0.000 1.181 128 A CA 1.595 53.562 52.037 -0.117 0.000 0.620 128 A CB -1.046 17.857 19.000 -0.163 0.000 0.819 128 A HN 0.542 nan 8.150 nan 0.000 0.442 129 L N 0.257 121.424 121.223 -0.094 0.000 1.989 129 L HA -0.223 4.117 4.340 0.001 0.000 0.211 129 L C 2.222 179.040 176.870 -0.087 0.000 1.071 129 L CA 1.937 56.736 54.840 -0.068 0.000 0.749 129 L CB -0.798 41.279 42.059 0.029 0.000 0.890 129 L HN 0.652 nan 8.230 nan 0.000 0.431 130 D N -1.744 118.603 120.400 -0.089 0.000 2.392 130 D HA -0.205 4.436 4.640 0.001 0.000 0.228 130 D C 1.869 178.058 176.300 -0.185 0.000 1.003 130 D CA 0.542 54.474 54.000 -0.114 0.000 0.917 130 D CB -0.049 40.701 40.800 -0.083 0.000 0.890 130 D HN 0.223 nan 8.370 nan 0.000 0.532 131 Q N -0.775 118.879 119.800 -0.242 0.000 2.384 131 Q HA 0.305 4.646 4.340 0.001 0.000 0.207 131 Q C 1.394 177.292 176.000 -0.170 0.000 0.904 131 Q CA 0.823 56.473 55.803 -0.256 0.000 0.933 131 Q CB 0.575 29.099 28.738 -0.357 0.000 1.077 131 Q HN 0.366 nan 8.270 nan 0.000 0.522 132 G N -1.087 107.623 108.800 -0.150 0.000 2.255 132 G HA2 -0.193 3.767 3.960 0.001 0.000 0.196 132 G HA3 -0.193 3.767 3.960 0.001 0.000 0.196 132 G C -0.282 174.543 174.900 -0.125 0.000 0.998 132 G CA -0.038 44.994 45.100 -0.113 0.000 0.656 132 G HN 0.133 nan 8.290 nan 0.000 0.490 133 V N 1.982 121.779 119.914 -0.195 0.000 2.434 133 V HA 0.205 4.326 4.120 0.001 0.000 0.281 133 V C 0.928 176.925 176.094 -0.162 0.000 1.005 133 V CA 0.376 62.529 62.300 -0.245 0.000 1.089 133 V CB 0.825 32.327 31.823 -0.535 0.000 0.978 133 V HN 0.452 nan 8.190 nan 0.000 0.474 134 N N 5.702 124.342 118.700 -0.100 0.000 2.671 134 N HA 0.081 4.822 4.740 0.001 0.000 0.274 134 N C -0.439 175.033 175.510 -0.063 0.000 1.188 134 N CA -0.088 52.923 53.050 -0.065 0.000 1.065 134 N CB 0.293 38.758 38.487 -0.037 0.000 1.415 134 N HN 0.469 nan 8.380 nan 0.000 0.511 135 V N 2.838 122.701 119.914 -0.084 0.000 2.470 135 V HA 0.116 4.236 4.120 0.001 0.000 0.276 135 V C 1.140 177.192 176.094 -0.070 0.000 1.040 135 V CA 0.133 62.380 62.300 -0.089 0.000 1.008 135 V CB 0.939 32.680 31.823 -0.136 0.000 0.990 135 V HN 0.665 nan 8.190 nan 0.000 0.477 136 T N 3.148 117.665 114.554 -0.062 0.000 3.019 136 T HA 0.185 4.536 4.350 0.001 0.000 0.247 136 T C 0.435 175.077 174.700 -0.097 0.000 0.992 136 T CA 0.168 62.233 62.100 -0.058 0.000 1.036 136 T CB 0.387 69.239 68.868 -0.028 0.000 1.063 136 T HN 0.636 nan 8.240 nan 0.000 0.476 137 Q N 0.653 120.381 119.800 -0.120 0.000 2.372 137 Q HA 0.702 5.043 4.340 0.001 0.000 0.273 137 Q C -1.782 174.043 176.000 -0.291 0.000 1.078 137 Q CA -0.612 55.047 55.803 -0.240 0.000 0.806 137 Q CB 3.498 32.118 28.738 -0.197 0.000 1.332 137 Q HN 0.031 nan 8.270 nan 0.000 0.435 138 V N 2.681 122.306 119.914 -0.482 0.000 2.577 138 V HA 0.514 4.635 4.120 0.001 0.000 0.303 138 V C -1.425 174.295 176.094 -0.623 0.000 1.042 138 V CA -0.586 61.477 62.300 -0.395 0.000 0.872 138 V CB 1.274 32.908 31.823 -0.314 0.000 0.998 138 V HN 0.594 nan 8.190 nan 0.000 0.423 139 F N 4.127 123.974 119.950 -0.172 0.000 2.449 139 F HA 0.717 5.245 4.527 0.001 0.000 0.342 139 F C -0.060 175.691 175.800 -0.082 0.000 1.127 139 F CA -0.754 57.117 58.000 -0.215 0.000 0.975 139 F CB 2.036 40.791 39.000 -0.408 0.000 1.146 139 F HN 0.312 nan 8.300 nan 0.000 0.444 140 V N 2.922 122.891 119.914 0.092 0.000 2.735 140 V HA 0.552 4.672 4.120 0.001 0.000 0.310 140 V C -1.437 174.755 176.094 0.163 0.000 1.061 140 V CA -0.482 61.878 62.300 0.100 0.000 0.913 140 V CB 2.139 33.956 31.823 -0.009 0.000 1.005 140 V HN 0.742 nan 8.190 nan 0.000 0.428 141 D N 3.601 124.116 120.400 0.192 0.000 2.198 141 D HA 0.576 5.216 4.640 0.001 0.000 0.245 141 D C -0.349 176.086 176.300 0.225 0.000 1.079 141 D CA 0.180 54.290 54.000 0.184 0.000 0.854 141 D CB 1.809 42.689 40.800 0.134 0.000 1.148 141 D HN 0.786 nan 8.370 nan 0.000 0.456 142 T N 1.713 116.394 114.554 0.212 0.000 2.926 142 T HA 0.419 4.769 4.350 0.001 0.000 0.289 142 T C 1.001 175.780 174.700 0.132 0.000 1.054 142 T CA -0.315 61.919 62.100 0.222 0.000 1.015 142 T CB 1.313 70.370 68.868 0.314 0.000 1.167 142 T HN 0.225 nan 8.240 nan 0.000 0.526 143 V N 0.178 120.154 119.914 0.104 0.000 2.690 143 V HA 0.674 4.795 4.120 0.001 0.000 0.240 143 V C 0.887 177.016 176.094 0.057 0.000 1.078 143 V CA 0.991 63.330 62.300 0.065 0.000 1.102 143 V CB -0.614 31.237 31.823 0.047 0.000 0.800 143 V HN 0.956 nan 8.190 nan 0.000 0.479 144 G N -2.513 106.324 108.800 0.061 0.000 2.690 144 G HA2 0.606 4.567 3.960 0.001 0.000 0.293 144 G HA3 0.606 4.567 3.960 0.001 0.000 0.293 144 G C -0.240 174.700 174.900 0.067 0.000 1.399 144 G CA -0.168 44.964 45.100 0.052 0.000 0.890 144 G HN 1.617 nan 8.290 nan 0.000 0.485 145 M N -0.383 119.255 119.600 0.062 0.000 2.917 145 M HA -0.093 4.388 4.480 0.001 0.000 0.176 145 M C -1.533 174.830 176.300 0.105 0.000 1.181 145 M CA 1.480 56.822 55.300 0.070 0.000 0.723 145 M CB -2.468 30.167 32.600 0.059 0.000 1.207 145 M HN 0.539 nan 8.290 nan 0.000 0.761 146 P HA 0.115 nan 4.420 nan 0.000 0.221 146 P C 1.124 178.485 177.300 0.103 0.000 1.155 146 P CA 1.411 64.593 63.100 0.136 0.000 0.812 146 P CB 0.223 31.990 31.700 0.111 0.000 0.801 147 E N -0.415 119.829 120.200 0.074 0.000 2.097 147 E HA -0.145 4.205 4.350 0.001 0.000 0.196 147 E C 1.860 178.494 176.600 0.058 0.000 1.000 147 E CA 1.972 58.404 56.400 0.053 0.000 0.804 147 E CB -1.412 28.314 29.700 0.043 0.000 0.740 147 E HN 0.267 nan 8.360 nan 0.000 0.454 148 T N -0.139 114.461 114.554 0.077 0.000 2.812 148 T HA -0.132 4.219 4.350 0.001 0.000 0.264 148 T C 1.495 176.260 174.700 0.109 0.000 1.042 148 T CA 1.007 63.157 62.100 0.083 0.000 1.140 148 T CB -0.431 68.487 68.868 0.084 0.000 0.870 148 T HN 0.174 nan 8.240 nan 0.000 0.445 149 Y N 1.940 122.191 120.300 -0.081 0.000 2.352 149 Y HA -0.014 4.537 4.550 0.001 0.000 0.292 149 Y C 2.569 178.399 175.900 -0.117 0.000 1.136 149 Y CA 0.554 58.526 58.100 -0.213 0.000 1.227 149 Y CB -0.539 37.752 38.460 -0.282 0.000 0.991 149 Y HN 0.076 nan 8.280 nan 0.000 0.545 150 Q N -0.021 119.764 119.800 -0.024 0.000 2.016 150 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 150 Q C 2.473 178.444 176.000 -0.048 0.000 0.978 150 Q CA 1.663 57.414 55.803 -0.086 0.000 0.833 150 Q CB -0.502 28.213 28.738 -0.039 0.000 0.895 150 Q HN 0.510 nan 8.270 nan 0.000 0.427 151 A N 0.864 123.683 122.820 -0.001 0.000 1.902 151 A HA -0.202 4.118 4.320 0.001 0.000 0.217 151 A C 2.406 180.004 177.584 0.023 0.000 1.181 151 A CA 2.449 54.493 52.037 0.011 0.000 0.623 151 A CB -0.819 18.194 19.000 0.022 0.000 0.818 151 A HN 0.448 nan 8.150 nan 0.000 0.443 152 R N -0.964 119.564 120.500 0.047 0.000 2.066 152 R HA 0.131 4.471 4.340 0.001 0.000 0.232 152 R C 2.557 178.902 176.300 0.076 0.000 1.131 152 R CA 2.228 58.374 56.100 0.077 0.000 0.955 152 R CB -2.083 28.300 30.300 0.138 0.000 0.851 152 R HN 1.129 nan 8.270 nan 0.000 0.432 153 L N -0.072 121.175 121.223 0.040 0.000 2.201 153 L HA -0.009 4.332 4.340 0.001 0.000 0.212 153 L C 2.449 179.403 176.870 0.140 0.000 1.105 153 L CA 2.237 57.121 54.840 0.072 0.000 0.775 153 L CB -0.982 40.990 42.059 -0.145 0.000 0.913 153 L HN 0.559 nan 8.230 nan 0.000 0.440 154 Q N -0.840 118.989 119.800 0.048 0.000 2.212 154 Q HA -0.129 4.212 4.340 0.001 0.000 0.199 154 Q C 2.556 178.576 176.000 0.033 0.000 0.950 154 Q CA 1.623 57.454 55.803 0.047 0.000 0.863 154 Q CB 0.052 28.791 28.738 0.000 0.000 0.944 154 Q HN 0.920 nan 8.270 nan 0.000 0.465 155 Q N 0.717 120.524 119.800 0.013 0.000 2.096 155 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 155 Q C 2.015 177.971 176.000 -0.074 0.000 0.982 155 Q CA 2.129 57.922 55.803 -0.017 0.000 0.850 155 Q CB -0.894 27.841 28.738 -0.004 0.000 0.901 155 Q HN 0.602 nan 8.270 nan 0.000 0.422 156 S N -1.259 114.367 115.700 -0.124 0.000 2.425 156 S HA 0.208 4.678 4.470 0.001 0.000 0.225 156 S C 0.360 174.560 174.600 -0.667 0.000 1.024 156 S CA 0.330 58.290 58.200 -0.399 0.000 0.951 156 S CB 0.025 62.943 63.200 -0.471 0.000 0.796 156 S HN 0.541 nan 8.310 nan 0.000 0.498 157 F N 1.795 121.729 119.950 -0.027 0.000 2.531 157 F HA 0.459 4.987 4.527 0.001 0.000 0.333 157 F C -2.474 173.299 175.800 -0.045 0.000 1.292 157 F CA -2.220 55.757 58.000 -0.038 0.000 1.184 157 F CB 1.578 40.550 39.000 -0.048 0.000 1.426 157 F HN 0.003 nan 8.300 nan 0.000 0.559 158 P HA 0.005 nan 4.420 nan 0.000 0.229 158 P C 1.755 179.072 177.300 0.028 0.000 1.160 158 P CA 0.790 63.907 63.100 0.029 0.000 0.777 158 P CB 0.420 32.119 31.700 -0.001 0.000 0.814 159 G N 0.131 108.959 108.800 0.046 0.000 2.404 159 G HA2 -0.068 3.893 3.960 0.001 0.000 0.214 159 G HA3 -0.068 3.893 3.960 0.001 0.000 0.214 159 G C 0.491 175.400 174.900 0.016 0.000 1.189 159 G CA 0.227 45.345 45.100 0.029 0.000 0.789 159 G HN 0.176 nan 8.290 nan 0.000 0.533 160 I N 1.164 121.754 120.570 0.034 0.000 2.588 160 I HA 0.115 4.286 4.170 0.001 0.000 0.283 160 I C 0.530 176.609 176.117 -0.063 0.000 1.119 160 I CA -0.278 61.004 61.300 -0.030 0.000 1.419 160 I CB 1.350 39.310 38.000 -0.067 0.000 1.394 160 I HN 0.122 nan 8.210 nan 0.000 0.562 161 E N 6.139 126.271 120.200 -0.112 0.000 2.257 161 E HA 0.252 4.603 4.350 0.001 0.000 0.278 161 E C -1.380 175.072 176.600 -0.246 0.000 1.049 161 E CA -0.300 56.009 56.400 -0.151 0.000 0.876 161 E CB 0.772 30.381 29.700 -0.153 0.000 1.035 161 E HN 0.391 nan 8.360 nan 0.000 0.419 162 V N 4.253 124.034 119.914 -0.222 0.000 2.459 162 V HA 0.330 4.451 4.120 0.001 0.000 0.295 162 V C -0.252 175.669 176.094 -0.289 0.000 1.029 162 V CA -0.654 61.478 62.300 -0.280 0.000 0.874 162 V CB 1.988 33.693 31.823 -0.197 0.000 0.985 162 V HN 0.703 nan 8.190 nan 0.000 0.438 163 T N 3.819 118.140 114.554 -0.389 0.000 2.963 163 T HA 0.365 4.716 4.350 0.001 0.000 0.328 163 T C -0.637 173.999 174.700 -0.107 0.000 1.048 163 T CA -0.287 61.666 62.100 -0.246 0.000 1.033 163 T CB 1.399 70.088 68.868 -0.298 0.000 1.010 163 T HN 0.425 nan 8.240 nan 0.000 0.469 164 V N 2.843 122.716 119.914 -0.067 0.000 2.427 164 V HA 0.898 5.019 4.120 0.001 0.000 0.286 164 V C -0.212 175.940 176.094 0.097 0.000 1.034 164 V CA -0.043 62.247 62.300 -0.016 0.000 0.893 164 V CB 0.798 32.523 31.823 -0.163 0.000 0.982 164 V HN 1.038 nan 8.190 nan 0.000 0.452 165 K N 4.393 124.893 120.400 0.167 0.000 2.527 165 K HA 0.890 5.211 4.320 0.001 0.000 0.260 165 K C -0.396 176.294 176.600 0.149 0.000 0.937 165 K CA -0.222 56.168 56.287 0.173 0.000 0.826 165 K CB 1.621 34.265 32.500 0.240 0.000 1.359 165 K HN 1.708 nan 8.250 nan 0.000 0.434 166 A N 0.778 123.663 122.820 0.108 0.000 2.450 166 A HA 0.574 4.894 4.320 0.001 0.000 0.255 166 A C 1.260 178.881 177.584 0.060 0.000 1.096 166 A CA 1.127 53.214 52.037 0.084 0.000 0.778 166 A CB -1.077 17.960 19.000 0.063 0.000 1.031 166 A HN 2.568 nan 8.150 nan 0.000 0.494 167 K N 0.319 120.752 120.400 0.055 0.000 3.117 167 K HA -0.036 4.285 4.320 0.001 0.000 0.269 167 K C 1.202 177.813 176.600 0.019 0.000 1.098 167 K CA 1.962 58.265 56.287 0.028 0.000 0.785 167 K CB -2.714 29.787 32.500 0.002 0.000 1.242 167 K HN 2.432 nan 8.250 nan 0.000 0.491 168 A N 1.161 124.028 122.820 0.080 0.000 1.978 168 A HA -0.077 4.244 4.320 0.001 0.000 0.220 168 A C 2.142 179.780 177.584 0.090 0.000 1.170 168 A CA 2.248 54.367 52.037 0.138 0.000 0.636 168 A CB -0.523 18.664 19.000 0.312 0.000 0.810 168 A HN 1.277 nan 8.150 nan 0.000 0.448 169 D N 0.009 120.449 120.400 0.067 0.000 2.144 169 D HA 0.001 4.642 4.640 0.001 0.000 0.199 169 D C 1.696 177.989 176.300 -0.013 0.000 0.984 169 D CA 1.328 55.353 54.000 0.042 0.000 0.834 169 D CB -0.295 40.525 40.800 0.033 0.000 0.955 169 D HN 0.369 nan 8.370 nan 0.000 0.465 170 A N 0.262 123.055 122.820 -0.045 0.000 2.015 170 A HA 0.055 4.375 4.320 0.001 0.000 0.219 170 A C 2.292 179.796 177.584 -0.133 0.000 1.163 170 A CA 1.354 53.347 52.037 -0.073 0.000 0.646 170 A CB -0.708 18.253 19.000 -0.065 0.000 0.806 170 A HN 0.483 nan 8.150 nan 0.000 0.448 171 L N -5.098 115.980 121.223 -0.243 0.000 2.425 171 L HA 0.391 4.732 4.340 0.001 0.000 0.215 171 L C 0.063 176.635 176.870 -0.496 0.000 1.065 171 L CA -0.362 54.221 54.840 -0.429 0.000 0.842 171 L CB -0.234 41.461 42.059 -0.607 0.000 1.033 171 L HN 0.137 nan 8.230 nan 0.000 0.474 172 Y N 1.836 122.060 120.300 -0.126 0.000 2.331 172 Y HA 0.459 5.010 4.550 0.001 0.000 0.338 172 Y C -1.660 174.177 175.900 -0.106 0.000 0.976 172 Y CA -2.851 55.131 58.100 -0.197 0.000 1.137 172 Y CB 0.444 38.686 38.460 -0.363 0.000 1.172 172 Y HN -0.181 nan 8.280 nan 0.000 0.478 173 P HA -0.178 nan 4.420 nan 0.000 0.218 173 P C 1.618 178.957 177.300 0.065 0.000 1.149 173 P CA 1.122 64.249 63.100 0.045 0.000 0.817 173 P CB 0.531 32.255 31.700 0.039 0.000 0.785 174 V N 0.034 119.995 119.914 0.078 0.000 2.515 174 V HA -0.146 3.974 4.120 0.001 0.000 0.250 174 V C 2.478 178.638 176.094 0.110 0.000 1.058 174 V CA 1.431 63.788 62.300 0.096 0.000 1.064 174 V CB -0.675 31.217 31.823 0.116 0.000 0.675 174 V HN -0.100 nan 8.190 nan 0.000 0.461 175 V N 0.651 120.641 119.914 0.127 0.000 2.379 175 V HA -0.140 3.981 4.120 0.001 0.000 0.245 175 V C 2.650 178.800 176.094 0.092 0.000 1.044 175 V CA 1.982 64.364 62.300 0.135 0.000 1.036 175 V CB -0.652 31.286 31.823 0.191 0.000 0.664 175 V HN 0.763 nan 8.190 nan 0.000 0.453 176 S N 1.165 116.908 115.700 0.072 0.000 2.447 176 S HA -0.027 4.444 4.470 0.001 0.000 0.233 176 S C 1.988 176.612 174.600 0.040 0.000 1.006 176 S CA 1.083 59.309 58.200 0.043 0.000 0.957 176 S CB -0.339 62.877 63.200 0.026 0.000 0.773 176 S HN 0.544 nan 8.310 nan 0.000 0.507 177 A N 1.603 124.453 122.820 0.050 0.000 1.970 177 A HA 0.541 4.861 4.320 0.001 0.000 0.216 177 A C 2.403 180.021 177.584 0.057 0.000 1.170 177 A CA 1.096 53.158 52.037 0.043 0.000 0.645 177 A CB -1.091 17.931 19.000 0.037 0.000 0.816 177 A HN 0.738 nan 8.150 nan 0.000 0.447 178 A N 0.321 123.185 122.820 0.073 0.000 1.968 178 A HA -0.002 4.318 4.320 0.001 0.000 0.217 178 A C 2.434 180.048 177.584 0.051 0.000 1.169 178 A CA 1.907 53.996 52.037 0.087 0.000 0.638 178 A CB -0.713 18.353 19.000 0.110 0.000 0.812 178 A HN 0.880 nan 8.150 nan 0.000 0.446 179 S N -0.145 115.573 115.700 0.031 0.000 2.406 179 S HA -0.023 4.448 4.470 0.001 0.000 0.228 179 S C 1.791 176.378 174.600 -0.021 0.000 1.020 179 S CA 1.111 59.309 58.200 -0.003 0.000 0.965 179 S CB -0.628 62.571 63.200 -0.001 0.000 0.798 179 S HN 0.434 nan 8.310 nan 0.000 0.488 180 I N 1.422 121.992 120.570 0.000 0.000 2.394 180 I HA -0.158 4.012 4.170 0.001 0.000 0.251 180 I C 2.368 178.448 176.117 -0.062 0.000 1.136 180 I CA 0.790 62.084 61.300 -0.010 0.000 1.425 180 I CB -0.477 37.545 38.000 0.037 0.000 1.079 180 I HN 0.421 nan 8.210 nan 0.000 0.425 181 C N 0.493 119.789 119.300 -0.007 0.000 2.446 181 C HA -0.054 4.406 4.460 0.001 0.000 0.277 181 C C 3.157 178.030 174.990 -0.194 0.000 1.275 181 C CA 0.668 59.628 59.018 -0.097 0.000 1.727 181 C CB -1.336 26.456 27.740 0.087 0.000 2.010 181 C HN 0.574 nan 8.230 nan 0.000 0.486 182 A N 0.771 123.533 122.820 -0.097 0.000 1.858 182 A HA -0.216 4.105 4.320 0.001 0.000 0.216 182 A C 2.144 179.652 177.584 -0.127 0.000 1.190 182 A CA 2.053 54.031 52.037 -0.098 0.000 0.617 182 A CB -0.541 18.406 19.000 -0.088 0.000 0.827 182 A HN 0.598 nan 8.150 nan 0.000 0.443 183 K N -0.683 119.643 120.400 -0.123 0.000 2.057 183 K HA -0.049 4.272 4.320 0.001 0.000 0.207 183 K C 1.836 178.341 176.600 -0.158 0.000 1.049 183 K CA 1.340 57.557 56.287 -0.117 0.000 0.931 183 K CB -0.309 32.138 32.500 -0.088 0.000 0.714 183 K HN 0.233 nan 8.250 nan 0.000 0.440 184 V N 0.632 120.398 119.914 -0.248 0.000 2.295 184 V HA -0.268 3.853 4.120 0.001 0.000 0.246 184 V C 2.201 178.115 176.094 -0.300 0.000 1.049 184 V CA 2.119 64.217 62.300 -0.337 0.000 1.024 184 V CB -0.584 30.870 31.823 -0.615 0.000 0.648 184 V HN 0.448 nan 8.190 nan 0.000 0.447 185 A N 0.333 122.969 122.820 -0.306 0.000 1.930 185 A HA -0.230 4.090 4.320 0.001 0.000 0.217 185 A C 2.272 179.794 177.584 -0.104 0.000 1.175 185 A CA 2.028 53.947 52.037 -0.196 0.000 0.627 185 A CB -0.492 18.411 19.000 -0.162 0.000 0.815 185 A HN 0.529 nan 8.150 nan 0.000 0.443 186 R N 0.520 120.958 120.500 -0.104 0.000 2.066 186 R HA -0.121 4.220 4.340 0.001 0.000 0.232 186 R C 1.136 177.394 176.300 -0.069 0.000 1.131 186 R CA 2.242 58.293 56.100 -0.082 0.000 0.955 186 R CB -0.764 29.480 30.300 -0.094 0.000 0.851 186 R HN 0.403 nan 8.270 nan 0.000 0.432 187 D N -0.055 120.300 120.400 -0.075 0.000 2.224 187 D HA -0.079 4.562 4.640 0.001 0.000 0.205 187 D C 1.412 177.693 176.300 -0.031 0.000 0.965 187 D CA 1.022 54.992 54.000 -0.051 0.000 0.852 187 D CB 0.036 40.800 40.800 -0.059 0.000 0.947 187 D HN 0.409 nan 8.370 nan 0.000 0.494 188 Q N -0.605 119.166 119.800 -0.049 0.000 2.403 188 Q HA 0.232 4.573 4.340 0.001 0.000 0.203 188 Q C 1.509 177.527 176.000 0.029 0.000 0.932 188 Q CA 0.212 55.999 55.803 -0.027 0.000 0.945 188 Q CB 0.489 29.183 28.738 -0.073 0.000 1.045 188 Q HN 0.226 nan 8.270 nan 0.000 0.511 189 A N 0.087 122.943 122.820 0.060 0.000 1.901 189 A HA -0.052 4.269 4.320 0.001 0.000 0.210 189 A C 2.170 179.913 177.584 0.265 0.000 1.208 189 A CA 0.875 53.018 52.037 0.178 0.000 0.644 189 A CB -0.548 18.558 19.000 0.177 0.000 0.863 189 A HN 0.248 nan 8.150 nan 0.000 0.454 190 V N -1.650 118.338 119.914 0.122 0.000 2.295 190 V HA 0.082 4.203 4.120 0.001 0.000 0.246 190 V C 1.540 177.736 176.094 0.169 0.000 1.049 190 V CA 1.827 64.193 62.300 0.111 0.000 1.024 190 V CB -1.996 29.862 31.823 0.058 0.000 0.648 190 V HN 0.563 nan 8.190 nan 0.000 0.447 191 K N 0.498 120.972 120.400 0.123 0.000 2.349 191 K HA 0.584 4.905 4.320 0.001 0.000 0.289 191 K C 0.730 177.399 176.600 0.114 0.000 1.064 191 K CA 0.276 56.626 56.287 0.105 0.000 0.947 191 K CB -0.851 31.683 32.500 0.056 0.000 1.007 191 K HN 1.862 nan 8.250 nan 0.000 0.478 192 K N 1.932 122.410 120.400 0.130 0.000 3.510 192 K HA -0.087 4.234 4.320 0.001 0.000 0.275 192 K C -0.429 176.248 176.600 0.127 0.000 1.094 192 K CA 0.966 57.317 56.287 0.108 0.000 0.822 192 K CB -2.304 30.231 32.500 0.058 0.000 1.351 192 K HN 1.415 nan 8.250 nan 0.000 0.458 193 W N 1.287 122.544 121.300 -0.071 0.000 2.329 193 W HA 0.614 5.275 4.660 0.001 0.000 0.312 193 W C 0.291 176.659 176.519 -0.251 0.000 1.054 193 W CA 0.219 57.428 57.345 -0.226 0.000 1.245 193 W CB 1.059 30.254 29.460 -0.442 0.000 1.255 193 W HN 1.152 nan 8.180 nan 0.000 0.436 194 Q N 5.822 125.211 119.800 -0.685 0.000 2.325 194 Q HA 0.176 4.517 4.340 0.001 0.000 0.256 194 Q C -1.442 174.216 176.000 -0.570 0.000 1.142 194 Q CA 0.047 55.571 55.803 -0.464 0.000 0.902 194 Q CB -0.402 28.116 28.738 -0.366 0.000 1.350 194 Q HN 0.429 nan 8.270 nan 0.000 0.449 195 F N 1.942 121.802 119.950 -0.150 0.000 2.467 195 F HA 0.210 4.738 4.527 0.001 0.000 0.362 195 F C 1.887 177.686 175.800 -0.002 0.000 1.090 195 F CA 0.092 58.104 58.000 0.020 0.000 1.202 195 F CB 1.472 40.531 39.000 0.099 0.000 1.113 195 F HN 0.487 nan 8.300 nan 0.000 0.541 196 V N -0.225 119.794 119.914 0.176 0.000 2.379 196 V HA -0.087 4.034 4.120 0.001 0.000 0.245 196 V C 0.580 176.748 176.094 0.123 0.000 1.044 196 V CA 0.865 63.229 62.300 0.106 0.000 1.036 196 V CB -0.755 31.112 31.823 0.072 0.000 0.664 196 V HN 0.552 nan 8.190 nan 0.000 0.453 197 E N 1.473 121.782 120.200 0.180 0.000 2.344 197 E HA 0.443 4.793 4.350 0.001 0.000 0.270 197 E C 0.714 177.369 176.600 0.091 0.000 1.021 197 E CA 0.688 57.160 56.400 0.119 0.000 0.887 197 E CB 0.675 30.466 29.700 0.151 0.000 0.997 197 E HN 0.559 nan 8.360 nan 0.000 0.429 198 K N 2.471 122.891 120.400 0.035 0.000 3.192 198 K HA 0.428 4.749 4.320 0.001 0.000 0.269 198 K C 0.271 176.872 176.600 0.002 0.000 1.270 198 K CA 0.356 56.654 56.287 0.017 0.000 1.249 198 K CB -1.260 31.243 32.500 0.004 0.000 1.528 198 K HN 0.500 nan 8.250 nan 0.000 0.360 199 L N 0.455 121.684 121.223 0.010 0.000 2.453 199 L HA 0.593 4.933 4.340 0.001 0.000 0.272 199 L C 1.907 178.765 176.870 -0.020 0.000 1.182 199 L CA 0.456 55.296 54.840 0.001 0.000 0.858 199 L CB -0.826 41.256 42.059 0.039 0.000 1.120 199 L HN 0.783 nan 8.230 nan 0.000 0.474 200 Q N 1.343 121.123 119.800 -0.033 0.000 2.364 200 Q HA 0.236 4.577 4.340 0.001 0.000 0.207 200 Q C 0.916 176.886 176.000 -0.050 0.000 0.970 200 Q CA 1.602 57.380 55.803 -0.041 0.000 0.888 200 Q CB -1.253 27.457 28.738 -0.047 0.000 0.951 200 Q HN 1.677 nan 8.270 nan 0.000 0.469 201 D N 0.211 120.576 120.400 -0.059 0.000 2.303 201 D HA 0.569 5.209 4.640 0.001 0.000 0.236 201 D C -0.269 176.078 176.300 0.079 0.000 1.068 201 D CA -0.582 53.392 54.000 -0.043 0.000 0.830 201 D CB 0.959 41.612 40.800 -0.245 0.000 1.109 201 D HN 0.164 nan 8.370 nan 0.000 0.496 202 L N 2.270 123.523 121.223 0.050 0.000 3.096 202 L HA 0.182 4.523 4.340 0.001 0.000 0.272 202 L C 0.852 177.781 176.870 0.099 0.000 1.311 202 L CA -0.257 54.591 54.840 0.014 0.000 0.943 202 L CB 0.197 42.215 42.059 -0.068 0.000 1.348 202 L HN 0.553 nan 8.230 nan 0.000 0.562 203 D N 0.942 121.495 120.400 0.254 0.000 2.149 203 D HA -0.202 4.439 4.640 0.001 0.000 0.194 203 D C 1.080 177.496 176.300 0.194 0.000 1.001 203 D CA 2.048 56.218 54.000 0.282 0.000 0.849 203 D CB 0.254 41.321 40.800 0.445 0.000 0.939 203 D HN 0.447 nan 8.370 nan 0.000 0.449 204 T N 0.478 115.147 114.554 0.191 0.000 7.714 204 T HA -0.236 4.115 4.350 0.001 0.000 0.312 204 T C 0.469 174.818 174.700 -0.585 0.000 1.937 204 T CA 1.265 63.207 62.100 -0.264 0.000 2.886 204 T CB -1.589 67.172 68.868 -0.179 0.000 2.426 204 T HN 0.460 nan 8.240 nan 0.000 1.226 205 D N 0.920 121.220 120.400 -0.167 0.000 2.519 205 D HA 0.059 4.700 4.640 0.001 0.000 0.238 205 D C 1.272 177.501 176.300 -0.119 0.000 1.192 205 D CA -0.325 53.604 54.000 -0.118 0.000 0.835 205 D CB -0.505 40.334 40.800 0.067 0.000 0.975 205 D HN 0.702 nan 8.370 nan 0.000 0.490 206 Y N -0.196 119.971 120.300 -0.221 0.000 2.200 206 Y HA 0.180 4.731 4.550 0.001 0.000 0.290 206 Y C 1.959 177.762 175.900 -0.160 0.000 1.137 206 Y CA 0.241 58.132 58.100 -0.348 0.000 1.163 206 Y CB -0.779 37.228 38.460 -0.755 0.000 0.988 206 Y HN 0.201 nan 8.280 nan 0.000 0.518 207 G N 0.473 109.255 108.800 -0.030 0.000 2.596 207 G HA2 -0.406 3.555 3.960 0.001 0.000 0.258 207 G HA3 -0.406 3.555 3.960 0.001 0.000 0.258 207 G C 1.489 176.448 174.900 0.098 0.000 1.207 207 G CA 1.134 46.243 45.100 0.016 0.000 0.954 207 G HN 0.963 nan 8.290 nan 0.000 0.551 208 S N -0.365 115.384 115.700 0.081 0.000 2.374 208 S HA 0.311 4.782 4.470 0.001 0.000 0.227 208 S C 3.224 177.901 174.600 0.128 0.000 1.037 208 S CA 3.467 61.743 58.200 0.128 0.000 1.024 208 S CB -0.561 62.724 63.200 0.141 0.000 0.861 208 S HN 2.914 nan 8.310 nan 0.000 0.456 209 G N -1.546 107.259 108.800 0.008 0.000 2.234 209 G HA2 -0.213 3.748 3.960 0.001 0.000 0.235 209 G HA3 -0.213 3.748 3.960 0.001 0.000 0.235 209 G C 0.175 174.909 174.900 -0.276 0.000 0.997 209 G CA 0.303 45.258 45.100 -0.242 0.000 0.623 209 G HN 0.561 nan 8.290 nan 0.000 0.514 210 Y N 1.386 121.615 120.300 -0.118 0.000 2.304 210 Y HA 0.386 4.936 4.550 0.001 0.000 0.327 210 Y C -0.386 175.495 175.900 -0.032 0.000 1.209 210 Y CA -1.212 56.851 58.100 -0.061 0.000 1.299 210 Y CB 1.071 39.512 38.460 -0.032 0.000 1.249 210 Y HN -0.021 nan 8.280 nan 0.000 0.519 211 P HA -0.101 nan 4.420 nan 0.000 0.223 211 P C 0.149 177.509 177.300 0.099 0.000 1.151 211 P CA 1.403 64.565 63.100 0.104 0.000 0.787 211 P CB 0.333 32.110 31.700 0.129 0.000 0.788 212 N N 0.089 118.858 118.700 0.115 0.000 2.223 212 N HA -0.120 4.621 4.740 0.001 0.000 0.185 212 N C 0.596 176.141 175.510 0.058 0.000 1.016 212 N CA 0.761 53.853 53.050 0.070 0.000 0.863 212 N CB -0.930 37.585 38.487 0.046 0.000 0.983 212 N HN 0.216 nan 8.380 nan 0.000 0.429 213 D N 0.386 120.830 120.400 0.072 0.000 2.458 213 D HA -0.006 4.635 4.640 0.001 0.000 0.243 213 D C -1.429 174.908 176.300 0.062 0.000 1.146 213 D CA -1.320 52.716 54.000 0.060 0.000 0.877 213 D CB 1.097 41.941 40.800 0.074 0.000 1.176 213 D HN 0.115 nan 8.370 nan 0.000 0.461 214 P HA -0.077 nan 4.420 nan 0.000 0.224 214 P C 1.005 178.353 177.300 0.080 0.000 1.157 214 P CA 0.945 64.081 63.100 0.061 0.000 0.799 214 P CB 0.057 31.785 31.700 0.047 0.000 0.809 215 K N 0.569 121.018 120.400 0.081 0.000 2.148 215 K HA -0.088 4.233 4.320 0.001 0.000 0.204 215 K C 2.079 178.778 176.600 0.164 0.000 1.050 215 K CA 2.261 58.613 56.287 0.107 0.000 0.942 215 K CB -2.215 30.331 32.500 0.077 0.000 0.724 215 K HN 0.442 nan 8.250 nan 0.000 0.446 216 T N -0.200 114.434 114.554 0.134 0.000 2.737 216 T HA -0.100 4.251 4.350 0.001 0.000 0.265 216 T C 2.066 176.886 174.700 0.199 0.000 1.038 216 T CA 1.328 63.517 62.100 0.149 0.000 1.144 216 T CB -0.174 68.716 68.868 0.036 0.000 0.866 216 T HN 0.568 nan 8.240 nan 0.000 0.434 217 K N 1.626 122.110 120.400 0.141 0.000 2.103 217 K HA 0.053 4.374 4.320 0.001 0.000 0.207 217 K C 2.731 179.429 176.600 0.162 0.000 1.048 217 K CA 1.283 57.650 56.287 0.133 0.000 0.930 217 K CB -0.444 32.115 32.500 0.098 0.000 0.716 217 K HN 0.453 nan 8.250 nan 0.000 0.444 218 A N 0.352 123.274 122.820 0.170 0.000 1.897 218 A HA -0.168 4.152 4.320 0.001 0.000 0.215 218 A C 1.927 179.644 177.584 0.222 0.000 1.181 218 A CA 1.051 53.186 52.037 0.164 0.000 0.620 218 A CB -0.824 18.261 19.000 0.142 0.000 0.821 218 A HN 0.572 nan 8.150 nan 0.000 0.443 219 W N 0.661 122.029 121.300 0.114 0.000 2.355 219 W HA -0.150 4.511 4.660 0.001 0.000 0.309 219 W C 1.789 178.436 176.519 0.213 0.000 1.206 219 W CA 1.956 59.401 57.345 0.166 0.000 1.284 219 W CB -0.229 29.310 29.460 0.131 0.000 1.145 219 W HN 0.254 nan 8.180 nan 0.000 0.502 220 L N 0.872 122.348 121.223 0.421 0.000 2.046 220 L HA -0.211 4.130 4.340 0.001 0.000 0.208 220 L C 2.857 179.924 176.870 0.328 0.000 1.077 220 L CA 2.051 57.099 54.840 0.347 0.000 0.747 220 L CB -1.564 40.622 42.059 0.212 0.000 0.896 220 L HN 0.030 nan 8.230 nan 0.000 0.432 221 K N 0.087 120.613 120.400 0.210 0.000 2.147 221 K HA -0.214 4.106 4.320 0.001 0.000 0.205 221 K C 1.904 178.532 176.600 0.045 0.000 1.049 221 K CA 1.789 58.153 56.287 0.128 0.000 0.936 221 K CB -0.718 31.842 32.500 0.100 0.000 0.722 221 K HN 0.487 nan 8.250 nan 0.000 0.446 222 E N -1.083 119.122 120.200 0.009 0.000 2.158 222 E HA -0.116 4.234 4.350 0.001 0.000 0.191 222 E C 1.824 178.289 176.600 -0.225 0.000 0.982 222 E CA 0.471 56.812 56.400 -0.098 0.000 0.823 222 E CB 0.034 29.675 29.700 -0.099 0.000 0.766 222 E HN 0.790 nan 8.360 nan 0.000 0.468 223 H N -0.657 118.231 119.070 -0.305 0.000 2.525 223 H HA 0.061 4.618 4.556 0.001 0.000 0.275 223 H C 0.568 175.822 175.328 -0.124 0.000 0.984 223 H CA 0.114 55.965 56.048 -0.328 0.000 1.264 223 H CB 0.463 29.774 29.762 -0.752 0.000 1.432 223 H HN 0.010 nan 8.280 nan 0.000 0.549 224 V N 3.072 122.987 119.914 0.001 0.000 2.625 224 V HA -0.113 4.008 4.120 0.001 0.000 0.305 224 V C 0.385 176.376 176.094 -0.172 0.000 1.055 224 V CA 0.549 62.694 62.300 -0.258 0.000 1.209 224 V CB 0.414 32.027 31.823 -0.349 0.000 0.877 224 V HN 0.248 nan 8.190 nan 0.000 0.489 225 E N 8.465 128.574 120.200 -0.152 0.000 2.151 225 E HA 0.381 4.731 4.350 0.001 0.000 0.275 225 E C -1.992 174.585 176.600 -0.038 0.000 0.936 225 E CA -2.156 54.225 56.400 -0.031 0.000 0.777 225 E CB 2.103 31.860 29.700 0.094 0.000 1.108 225 E HN 0.500 nan 8.360 nan 0.000 0.401 226 P HA -0.127 nan 4.420 nan 0.000 0.219 226 P C 1.047 178.314 177.300 -0.055 0.000 1.146 226 P CA 0.736 63.808 63.100 -0.047 0.000 0.808 226 P CB 0.429 32.105 31.700 -0.039 0.000 0.779 227 V N -2.777 117.105 119.914 -0.053 0.000 2.581 227 V HA 0.017 4.138 4.120 0.001 0.000 0.240 227 V C 1.818 177.731 176.094 -0.302 0.000 1.054 227 V CA 1.232 63.406 62.300 -0.210 0.000 1.076 227 V CB -1.072 30.567 31.823 -0.306 0.000 0.748 227 V HN -0.047 nan 8.190 nan 0.000 0.474 228 F N 0.541 120.520 119.950 0.048 0.000 2.619 228 F HA 0.485 5.013 4.527 0.001 0.000 0.293 228 F C 1.940 177.852 175.800 0.186 0.000 1.119 228 F CA 1.054 59.118 58.000 0.107 0.000 1.445 228 F CB 0.147 39.217 39.000 0.117 0.000 1.119 228 F HN 0.303 nan 8.300 nan 0.000 0.573 229 G N 0.495 109.428 108.800 0.222 0.000 4.794 229 G HA2 -0.254 3.707 3.960 0.001 0.000 0.275 229 G HA3 -0.254 3.707 3.960 0.001 0.000 0.275 229 G C -0.052 174.738 174.900 -0.183 0.000 1.648 229 G CA -0.097 45.045 45.100 0.070 0.000 1.154 229 G HN 0.178 nan 8.290 nan 0.000 0.680 230 F N 2.015 122.165 119.950 0.333 0.000 2.629 230 F HA 0.651 5.179 4.527 0.001 0.000 0.316 230 F C -2.136 173.865 175.800 0.334 0.000 1.081 230 F CA -1.843 56.240 58.000 0.138 0.000 0.954 230 F CB 2.337 41.156 39.000 -0.301 0.000 1.337 230 F HN 0.215 nan 8.300 nan 0.000 0.474 231 P HA 0.167 nan 4.420 nan 0.000 0.274 231 P C -0.099 177.517 177.300 0.527 0.000 1.246 231 P CA -0.264 63.122 63.100 0.476 0.000 0.795 231 P CB 0.679 32.658 31.700 0.464 0.000 1.006 232 Q N -0.048 120.046 119.800 0.490 0.000 2.308 232 Q HA -0.191 4.150 4.340 0.001 0.000 0.209 232 Q C 1.522 177.748 176.000 0.378 0.000 0.985 232 Q CA 1.254 57.325 55.803 0.447 0.000 0.881 232 Q CB -0.533 28.415 28.738 0.350 0.000 0.917 232 Q HN 0.496 nan 8.270 nan 0.000 0.443 233 F N 0.339 120.413 119.950 0.207 0.000 2.408 233 F HA -0.112 4.416 4.527 0.001 0.000 0.300 233 F C 0.413 176.077 175.800 -0.228 0.000 1.090 233 F CA 0.012 57.977 58.000 -0.058 0.000 1.427 233 F CB 0.541 39.567 39.000 0.044 0.000 1.070 233 F HN -0.220 nan 8.300 nan 0.000 0.549 234 V N 1.654 121.503 119.914 -0.108 0.000 2.465 234 V HA 0.193 4.314 4.120 0.001 0.000 0.279 234 V C 0.189 176.075 176.094 -0.346 0.000 1.045 234 V CA -0.726 61.338 62.300 -0.394 0.000 0.938 234 V CB 1.425 32.935 31.823 -0.522 0.000 0.986 234 V HN -0.021 nan 8.190 nan 0.000 0.467 235 R N 3.767 123.951 120.500 -0.527 0.000 2.609 235 R HA 0.197 4.538 4.340 0.001 0.000 0.271 235 R C 0.603 176.828 176.300 -0.125 0.000 1.403 235 R CA -0.050 55.801 56.100 -0.415 0.000 1.138 235 R CB -0.203 29.472 30.300 -1.041 0.000 1.142 235 R HN 0.673 nan 8.270 nan 0.000 0.559 236 F N 0.686 120.635 119.950 -0.002 0.000 2.115 236 F HA -0.366 4.162 4.527 0.001 0.000 0.300 236 F C 2.642 178.545 175.800 0.171 0.000 1.092 236 F CA 2.129 60.202 58.000 0.123 0.000 1.245 236 F CB -0.156 38.931 39.000 0.145 0.000 0.995 236 F HN 0.459 nan 8.300 nan 0.000 0.481 237 S N -1.388 114.540 115.700 0.380 0.000 2.419 237 S HA -0.229 4.242 4.470 0.001 0.000 0.235 237 S C 0.871 175.667 174.600 0.326 0.000 1.019 237 S CA 0.266 58.659 58.200 0.322 0.000 0.982 237 S CB -0.968 62.417 63.200 0.308 0.000 0.789 237 S HN 0.317 nan 8.310 nan 0.000 0.490 238 W N 2.259 123.547 121.300 -0.021 0.000 2.223 238 W HA 0.182 4.843 4.660 0.001 0.000 0.334 238 W C 1.743 178.248 176.519 -0.023 0.000 1.334 238 W CA -0.552 56.761 57.345 -0.054 0.000 1.246 238 W CB 0.419 29.811 29.460 -0.114 0.000 1.184 238 W HN 0.257 nan 8.180 nan 0.000 0.563 239 R N 0.897 121.430 120.500 0.056 0.000 2.120 239 R HA -0.135 4.205 4.340 0.001 0.000 0.234 239 R C 2.222 178.578 176.300 0.092 0.000 1.123 239 R CA 2.166 58.295 56.100 0.048 0.000 0.975 239 R CB -0.520 29.768 30.300 -0.020 0.000 0.866 239 R HN 0.423 nan 8.270 nan 0.000 0.446 240 T N -0.148 114.477 114.554 0.118 0.000 2.684 240 T HA -0.175 4.175 4.350 0.001 0.000 0.267 240 T C 1.802 176.564 174.700 0.103 0.000 1.036 240 T CA 1.545 63.710 62.100 0.108 0.000 1.148 240 T CB -0.442 68.499 68.868 0.121 0.000 0.863 240 T HN 0.414 nan 8.240 nan 0.000 0.436 241 A N 1.128 124.000 122.820 0.085 0.000 1.929 241 A HA -0.074 4.246 4.320 0.001 0.000 0.216 241 A C 2.403 180.135 177.584 0.246 0.000 1.176 241 A CA 0.929 52.992 52.037 0.044 0.000 0.628 241 A CB -0.412 18.487 19.000 -0.167 0.000 0.816 241 A HN 0.295 nan 8.150 nan 0.000 0.444 242 Q N -0.273 119.648 119.800 0.201 0.000 2.119 242 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 242 Q C 2.193 178.294 176.000 0.169 0.000 0.972 242 Q CA 1.921 57.846 55.803 0.202 0.000 0.847 242 Q CB -0.971 27.864 28.738 0.162 0.000 0.903 242 Q HN 0.683 nan 8.270 nan 0.000 0.433 243 T N 1.887 116.525 114.554 0.141 0.000 2.607 243 T HA -0.156 4.195 4.350 0.001 0.000 0.267 243 T C 2.077 176.851 174.700 0.123 0.000 1.049 243 T CA 1.539 63.706 62.100 0.113 0.000 1.162 243 T CB -0.394 68.531 68.868 0.095 0.000 0.863 243 T HN 0.213 nan 8.240 nan 0.000 0.424 244 I N 0.880 121.551 120.570 0.168 0.000 2.163 244 I HA -0.162 4.009 4.170 0.001 0.000 0.243 244 I C 2.323 178.497 176.117 0.096 0.000 1.085 244 I CA 1.276 62.675 61.300 0.166 0.000 1.347 244 I CB -0.577 37.611 38.000 0.314 0.000 1.044 244 I HN 0.163 nan 8.210 nan 0.000 0.408 245 L N 0.205 121.505 121.223 0.129 0.000 2.187 245 L HA -0.213 4.128 4.340 0.001 0.000 0.213 245 L C 2.356 179.268 176.870 0.070 0.000 1.100 245 L CA 1.376 56.260 54.840 0.072 0.000 0.765 245 L CB -0.485 41.681 42.059 0.178 0.000 0.904 245 L HN 0.306 nan 8.230 nan 0.000 0.437 246 E N -0.251 119.999 120.200 0.082 0.000 2.170 246 E HA -0.121 4.230 4.350 0.001 0.000 0.191 246 E C 2.447 179.073 176.600 0.042 0.000 0.981 246 E CA 1.089 57.527 56.400 0.065 0.000 0.830 246 E CB 0.052 29.794 29.700 0.069 0.000 0.775 246 E HN 0.477 nan 8.360 nan 0.000 0.470 247 K N 0.949 121.374 120.400 0.040 0.000 2.276 247 K HA 0.062 4.383 4.320 0.001 0.000 0.198 247 K C 1.693 178.299 176.600 0.010 0.000 1.052 247 K CA 0.702 57.005 56.287 0.028 0.000 0.984 247 K CB 0.070 32.593 32.500 0.037 0.000 0.836 247 K HN -0.068 nan 8.250 nan 0.000 0.490 248 E N -0.714 119.484 120.200 -0.003 0.000 2.434 248 E HA 0.279 4.630 4.350 0.001 0.000 0.207 248 E C 0.253 176.820 176.600 -0.055 0.000 0.929 248 E CA 0.432 56.813 56.400 -0.032 0.000 1.001 248 E CB 1.198 30.872 29.700 -0.043 0.000 1.016 248 E HN 0.501 nan 8.360 nan 0.000 0.502 249 A N 1.394 124.182 122.820 -0.054 0.000 2.311 249 A HA 0.557 4.878 4.320 0.001 0.000 0.334 249 A C 0.236 177.805 177.584 -0.025 0.000 1.139 249 A CA -0.011 51.994 52.037 -0.054 0.000 0.830 249 A CB 0.553 19.514 19.000 -0.065 0.000 1.234 249 A HN 0.091 nan 8.150 nan 0.000 0.483 250 E N 0.527 120.705 120.200 -0.036 0.000 2.422 250 E HA 0.280 4.631 4.350 0.001 0.000 0.260 250 E C -0.437 176.148 176.600 -0.024 0.000 1.108 250 E CA 0.315 56.692 56.400 -0.039 0.000 0.943 250 E CB 0.086 29.746 29.700 -0.066 0.000 0.961 250 E HN 0.694 nan 8.360 nan 0.000 0.443 251 D N 0.100 120.483 120.400 -0.027 0.000 2.343 251 D HA 0.300 4.941 4.640 0.001 0.000 0.255 251 D C -1.079 175.192 176.300 -0.048 0.000 1.187 251 D CA 0.183 54.172 54.000 -0.017 0.000 0.875 251 D CB 1.109 41.899 40.800 -0.017 0.000 1.136 251 D HN 0.312 nan 8.370 nan 0.000 0.469 252 V N 5.959 125.854 119.914 -0.031 0.000 2.448 252 V HA 0.418 4.539 4.120 0.001 0.000 0.295 252 V C -1.074 174.957 176.094 -0.107 0.000 1.025 252 V CA -0.731 61.499 62.300 -0.116 0.000 0.859 252 V CB 1.348 33.106 31.823 -0.109 0.000 0.988 252 V HN 0.388 nan 8.190 nan 0.000 0.431 253 I N 6.948 127.387 120.570 -0.218 0.000 2.355 253 I HA 0.411 4.582 4.170 0.001 0.000 0.288 253 I C -0.327 175.658 176.117 -0.220 0.000 0.999 253 I CA -0.564 60.666 61.300 -0.117 0.000 1.163 253 I CB 0.993 38.955 38.000 -0.064 0.000 1.316 253 I HN 0.656 nan 8.210 nan 0.000 0.454 254 W N 2.725 124.026 121.300 0.000 0.000 2.298 254 W HA 0.486 5.146 4.660 0.001 0.000 0.358 254 W C 1.730 178.250 176.519 0.001 0.000 1.241 254 W CA -0.202 57.143 57.345 -0.000 0.000 1.385 254 W CB 0.403 29.865 29.460 0.004 0.000 1.225 254 W HN 0.663 nan 8.180 nan 0.000 0.654 255 E N 0.309 120.674 120.200 0.274 0.000 2.153 255 E HA -0.213 4.138 4.350 0.001 0.000 0.194 255 E C 0.827 177.502 176.600 0.125 0.000 0.988 255 E CA 1.917 58.408 56.400 0.151 0.000 0.811 255 E CB -0.907 28.872 29.700 0.132 0.000 0.746 255 E HN 0.584 nan 8.360 nan 0.000 0.466 256 D N -0.912 119.576 120.400 0.147 0.000 2.427 256 D HA 0.212 4.853 4.640 0.001 0.000 0.224 256 D C 0.424 176.781 176.300 0.095 0.000 1.157 256 D CA -0.018 54.036 54.000 0.090 0.000 0.828 256 D CB 0.419 41.249 40.800 0.050 0.000 0.974 256 D HN 0.187 nan 8.370 nan 0.000 0.498 285 H N 0.680 119.821 119.070 0.118 0.000 3.379 285 H HA 0.991 5.548 4.556 0.001 0.000 0.298 285 H C 0.852 176.270 175.328 0.150 0.000 1.672 285 H CA -0.104 56.066 56.048 0.204 0.000 1.446 285 H CB 0.171 30.151 29.762 0.363 0.000 1.710 285 H HN 1.498 nan 8.280 nan 0.000 0.791 286 R N -2.026 118.566 120.500 0.154 0.000 3.718 286 R HA 0.166 4.506 4.340 0.001 0.000 0.136 286 R C 1.988 178.311 176.300 0.038 0.000 0.698 286 R CA 1.228 57.373 56.100 0.074 0.000 1.110 286 R CB -1.113 29.219 30.300 0.054 0.000 1.594 286 R HN 0.983 nan 8.270 nan 0.000 0.490 287 Y N 1.030 121.212 120.300 -0.197 0.000 2.220 287 Y HA 0.111 4.662 4.550 0.001 0.000 0.291 287 Y C 1.960 177.688 175.900 -0.287 0.000 1.129 287 Y CA 2.147 60.055 58.100 -0.320 0.000 1.161 287 Y CB -0.120 38.015 38.460 -0.541 0.000 0.997 287 Y HN 0.183 nan 8.280 nan 0.000 0.522 288 F N 0.443 120.417 119.950 0.039 0.000 2.171 288 F HA -0.201 4.327 4.527 0.001 0.000 0.300 288 F C 2.143 177.886 175.800 -0.094 0.000 1.090 288 F CA 1.333 59.299 58.000 -0.056 0.000 1.293 288 F CB -1.058 37.983 39.000 0.068 0.000 1.013 288 F HN 0.066 nan 8.300 nan 0.000 0.486 289 L N -0.150 121.130 121.223 0.095 0.000 2.083 289 L HA -0.214 4.127 4.340 0.001 0.000 0.209 289 L C 2.151 179.008 176.870 -0.022 0.000 1.083 289 L CA 1.472 56.336 54.840 0.040 0.000 0.752 289 L CB -0.722 41.361 42.059 0.041 0.000 0.899 289 L HN 0.156 nan 8.230 nan 0.000 0.433 290 E N 0.157 120.308 120.200 -0.081 0.000 2.409 290 E HA -0.154 4.197 4.350 0.001 0.000 0.198 290 E C 1.205 177.732 176.600 -0.123 0.000 1.024 290 E CA 0.572 56.909 56.400 -0.106 0.000 0.861 290 E CB 0.135 29.749 29.700 -0.142 0.000 0.788 290 E HN 0.558 nan 8.360 nan 0.000 0.521 291 R N -1.363 119.055 120.500 -0.136 0.000 2.600 291 R HA 0.290 4.631 4.340 0.001 0.000 0.392 291 R C 0.828 177.106 176.300 -0.038 0.000 1.032 291 R CA 0.297 56.331 56.100 -0.110 0.000 1.139 291 R CB 0.270 30.454 30.300 -0.195 0.000 1.400 291 R HN 0.050 nan 8.270 nan 0.000 0.566 292 G N 1.914 110.705 108.800 -0.014 0.000 2.258 292 G HA2 -0.298 3.663 3.960 0.001 0.000 0.274 292 G HA3 -0.298 3.663 3.960 0.001 0.000 0.274 292 G C -0.066 174.847 174.900 0.022 0.000 1.021 292 G CA 0.451 45.554 45.100 0.005 0.000 0.798 292 G HN 0.278 nan 8.290 nan 0.000 0.507 293 L N 0.346 121.605 121.223 0.060 0.000 2.325 293 L HA 0.732 5.072 4.340 0.001 0.000 0.279 293 L C 0.471 177.353 176.870 0.019 0.000 1.054 293 L CA -0.653 54.227 54.840 0.067 0.000 0.804 293 L CB 1.355 43.520 42.059 0.176 0.000 1.200 293 L HN 0.489 nan 8.230 nan 0.000 0.436 294 E N 1.622 121.787 120.200 -0.058 0.000 2.392 294 E HA 0.327 4.678 4.350 0.001 0.000 0.279 294 E C -1.411 175.110 176.600 -0.132 0.000 0.964 294 E CA -0.848 55.489 56.400 -0.105 0.000 0.777 294 E CB 1.793 31.464 29.700 -0.049 0.000 1.249 294 E HN 0.461 nan 8.360 nan 0.000 0.449 295 S N 0.973 116.578 115.700 -0.158 0.000 2.564 295 S HA 0.546 5.016 4.470 0.001 0.000 0.278 295 S C 0.393 174.948 174.600 -0.076 0.000 1.333 295 S CA -0.253 57.870 58.200 -0.128 0.000 1.048 295 S CB 0.994 64.115 63.200 -0.131 0.000 0.900 295 S HN 0.757 nan 8.310 nan 0.000 0.505 296 A N 2.218 125.002 122.820 -0.060 0.000 2.354 296 A HA 0.563 4.884 4.320 0.001 0.000 0.269 296 A C 1.270 178.833 177.584 -0.036 0.000 1.109 296 A CA -0.104 51.908 52.037 -0.042 0.000 0.800 296 A CB 0.197 19.177 19.000 -0.034 0.000 1.045 296 A HN 1.235 nan 8.150 nan 0.000 0.489 297 T N -1.919 112.617 114.554 -0.029 0.000 2.955 297 T HA 0.335 4.686 4.350 0.001 0.000 0.251 297 T C 0.519 175.207 174.700 -0.020 0.000 1.002 297 T CA 0.698 62.783 62.100 -0.024 0.000 0.970 297 T CB -0.374 68.480 68.868 -0.023 0.000 1.091 297 T HN 1.421 nan 8.240 nan 0.000 0.495 298 S N 1.149 116.838 115.700 -0.019 0.000 2.556 298 S HA 0.808 5.279 4.470 0.001 0.000 0.271 298 S C -1.159 173.431 174.600 -0.017 0.000 1.135 298 S CA -1.027 57.163 58.200 -0.017 0.000 0.858 298 S CB 2.325 65.516 63.200 -0.015 0.000 1.114 298 S HN 0.732 nan 8.310 nan 0.000 0.468 299 L N 0.000 121.214 121.223 -0.015 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 299 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502