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 3gpi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSKILIAGC GDLGLELARR LTAQGHEVTG LRRSAQPMPA GVQTLIADVT DATA SEQUENCE RPDTLASIVH LRPEILVYCV AASEYSXXXX XLSYVEGLRN TLSALEGAPL DATA SEQUENCE QHVFFVSSTG VYGQEVEEWL DEDTPPIAKD FSGKRMLEAE ALLAAYSSTI DATA SEQUENCE LRFSGIYGPG RLRMIRQAQT PEQWPARNAW TNRIHRDDGA AFIAYLIQQR DATA SEQUENCE SHAVPERLYI VTDNQPLPVH DLLRWLADRQ GIAYPAGATP PVQGNKKLSN DATA SEQUENCE ARLLASGYQL IYPDYVSGYG ALLAAMRE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.591 174.600 -0.016 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 1 L N 2.673 123.856 121.223 -0.067 0.000 2.490 1 L HA 0.192 4.531 4.340 -0.001 0.000 0.274 1 L C 1.023 177.910 176.870 0.029 0.000 1.201 1 L CA -0.146 54.619 54.840 -0.124 0.000 0.869 1 L CB 0.354 42.136 42.059 -0.462 0.000 1.123 1 L HN 0.856 nan 8.230 nan 0.000 0.484 2 S N 2.694 118.506 115.700 0.186 0.000 2.560 2 S HA 0.125 4.594 4.470 -0.001 0.000 0.284 2 S C -0.191 174.561 174.600 0.252 0.000 1.327 2 S CA -0.710 57.613 58.200 0.204 0.000 1.055 2 S CB 0.483 63.793 63.200 0.183 0.000 0.868 2 S HN 0.453 nan 8.310 nan 0.000 0.506 3 K N 1.920 122.405 120.400 0.141 0.000 2.249 3 K HA 0.392 4.712 4.320 -0.001 0.000 0.280 3 K C -0.501 176.154 176.600 0.092 0.000 1.033 3 K CA -0.427 55.928 56.287 0.113 0.000 0.946 3 K CB 0.446 32.994 32.500 0.080 0.000 1.005 3 K HN 0.520 nan 8.250 nan 0.000 0.469 4 I N 3.928 124.539 120.570 0.068 0.000 2.465 4 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 4 I C -0.700 175.439 176.117 0.037 0.000 1.014 4 I CA -1.034 60.288 61.300 0.037 0.000 1.093 4 I CB 1.275 39.256 38.000 -0.031 0.000 1.267 4 I HN 0.437 nan 8.210 nan 0.000 0.431 5 L N 7.716 128.967 121.223 0.048 0.000 2.287 5 L HA 0.584 4.923 4.340 -0.001 0.000 0.287 5 L C -0.723 176.166 176.870 0.033 0.000 1.022 5 L CA -0.042 54.821 54.840 0.040 0.000 0.814 5 L CB 0.988 43.078 42.059 0.052 0.000 1.217 5 L HN 0.395 nan 8.230 nan 0.000 0.420 6 I N 5.687 126.258 120.570 0.002 0.000 2.328 6 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 6 I C 0.135 176.218 176.117 -0.057 0.000 1.012 6 I CA -0.524 60.759 61.300 -0.028 0.000 1.195 6 I CB 1.524 39.493 38.000 -0.051 0.000 1.350 6 I HN 0.796 nan 8.210 nan 0.000 0.464 7 A N 5.455 128.224 122.820 -0.085 0.000 2.279 7 A HA 0.738 5.057 4.320 -0.001 0.000 0.306 7 A C 0.519 177.917 177.584 -0.310 0.000 1.300 7 A CA -0.079 51.855 52.037 -0.170 0.000 0.925 7 A CB 0.128 19.031 19.000 -0.162 0.000 1.152 7 A HN 1.051 nan 8.150 nan 0.000 0.544 8 G N 0.725 109.387 108.800 -0.230 0.000 3.448 8 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.685 8 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.685 8 G C -0.346 174.455 174.900 -0.165 0.000 1.151 8 G CA -0.390 44.571 45.100 -0.232 0.000 1.023 8 G HN 1.176 nan 8.290 nan 0.000 0.499 9 C N 3.568 122.794 119.300 -0.123 0.000 2.513 9 C HA 0.654 5.114 4.460 -0.001 0.000 0.281 9 C C 1.807 176.747 174.990 -0.083 0.000 1.501 9 C CA -0.074 58.889 59.018 -0.092 0.000 1.749 9 C CB -0.789 26.912 27.740 -0.066 0.000 2.955 9 C HN 1.176 nan 8.230 nan 0.000 0.532 10 G N 1.381 110.119 108.800 -0.103 0.000 2.486 10 G HA2 0.184 4.143 3.960 -0.001 0.000 0.272 10 G HA3 0.184 4.143 3.960 -0.001 0.000 0.272 10 G C 0.965 175.819 174.900 -0.076 0.000 1.426 10 G CA 0.475 45.522 45.100 -0.088 0.000 1.058 10 G HN 0.480 nan 8.290 nan 0.000 0.531 11 D N -0.992 119.367 120.400 -0.067 0.000 2.144 11 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 11 D C 2.285 178.555 176.300 -0.051 0.000 0.978 11 D CA 0.836 54.805 54.000 -0.052 0.000 0.833 11 D CB -0.411 40.361 40.800 -0.047 0.000 0.961 11 D HN 0.205 nan 8.370 nan 0.000 0.470 12 L N 1.048 122.230 121.223 -0.069 0.000 2.027 12 L HA 0.142 4.481 4.340 -0.001 0.000 0.206 12 L C 2.394 179.222 176.870 -0.071 0.000 1.074 12 L CA 2.370 57.174 54.840 -0.060 0.000 0.745 12 L CB -1.030 40.960 42.059 -0.115 0.000 0.898 12 L HN 0.141 nan 8.230 nan 0.000 0.433 13 G N -0.463 108.275 108.800 -0.102 0.000 2.422 13 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 13 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 13 G C 1.593 176.454 174.900 -0.064 0.000 1.146 13 G CA 1.077 46.119 45.100 -0.096 0.000 0.769 13 G HN 0.441 nan 8.290 nan 0.000 0.547 14 L N -0.067 121.125 121.223 -0.052 0.000 2.056 14 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 14 L C 2.737 179.595 176.870 -0.020 0.000 1.078 14 L CA 1.354 56.173 54.840 -0.033 0.000 0.749 14 L CB -0.228 41.814 42.059 -0.029 0.000 0.901 14 L HN 0.228 nan 8.230 nan 0.000 0.433 15 E N 0.579 120.770 120.200 -0.015 0.000 2.106 15 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 15 E C 1.986 178.586 176.600 -0.001 0.000 0.984 15 E CA 0.999 57.401 56.400 0.003 0.000 0.806 15 E CB -0.198 29.516 29.700 0.022 0.000 0.750 15 E HN 0.235 nan 8.360 nan 0.000 0.458 16 L N 0.413 121.625 121.223 -0.018 0.000 2.017 16 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 16 L C 2.219 179.064 176.870 -0.041 0.000 1.073 16 L CA 2.329 57.146 54.840 -0.038 0.000 0.745 16 L CB -1.156 40.864 42.059 -0.065 0.000 0.894 16 L HN 0.179 nan 8.230 nan 0.000 0.432 17 A N -0.354 122.445 122.820 -0.036 0.000 1.908 17 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 17 A C 2.562 180.142 177.584 -0.006 0.000 1.181 17 A CA 1.918 53.940 52.037 -0.025 0.000 0.627 17 A CB -0.717 18.270 19.000 -0.021 0.000 0.818 17 A HN 0.535 nan 8.150 nan 0.000 0.445 18 R N -0.475 120.024 120.500 -0.001 0.000 2.081 18 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 18 R C 2.411 178.722 176.300 0.018 0.000 1.131 18 R CA 1.704 57.810 56.100 0.010 0.000 0.960 18 R CB -0.235 30.071 30.300 0.011 0.000 0.856 18 R HN 0.550 nan 8.270 nan 0.000 0.436 19 R N 0.081 120.590 120.500 0.014 0.000 2.066 19 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 19 R C 2.435 178.758 176.300 0.038 0.000 1.131 19 R CA 1.414 57.529 56.100 0.024 0.000 0.955 19 R CB -0.316 29.996 30.300 0.020 0.000 0.851 19 R HN 0.250 nan 8.270 nan 0.000 0.432 20 L N -0.142 121.091 121.223 0.015 0.000 2.093 20 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 20 L C 2.272 179.223 176.870 0.136 0.000 1.085 20 L CA 1.254 56.120 54.840 0.043 0.000 0.755 20 L CB -0.540 41.459 42.059 -0.101 0.000 0.904 20 L HN 0.233 nan 8.230 nan 0.000 0.435 21 T N -0.086 114.513 114.554 0.075 0.000 2.746 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 21 T C 1.997 176.734 174.700 0.061 0.000 1.039 21 T CA 1.265 63.407 62.100 0.071 0.000 1.142 21 T CB -0.189 68.703 68.868 0.041 0.000 0.866 21 T HN 0.437 nan 8.240 nan 0.000 0.444 22 A N 1.278 124.129 122.820 0.052 0.000 1.972 22 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 22 A C 2.117 179.727 177.584 0.045 0.000 1.169 22 A CA 1.243 53.304 52.037 0.040 0.000 0.635 22 A CB -0.502 18.518 19.000 0.033 0.000 0.810 22 A HN 0.554 nan 8.150 nan 0.000 0.446 23 Q N -1.876 117.971 119.800 0.078 0.000 2.444 23 Q HA 0.250 4.590 4.340 -0.001 0.000 0.206 23 Q C 1.111 177.109 176.000 -0.003 0.000 0.948 23 Q CA 0.414 56.260 55.803 0.072 0.000 0.946 23 Q CB 0.174 29.007 28.738 0.157 0.000 1.027 23 Q HN 0.869 nan 8.270 nan 0.000 0.513 24 G N 0.234 109.037 108.800 0.006 0.000 2.179 24 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 24 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 24 G C -0.074 174.770 174.900 -0.093 0.000 0.990 24 G CA -0.508 44.556 45.100 -0.060 0.000 0.646 24 G HN 0.379 nan 8.290 nan 0.000 0.517 25 H N 0.753 119.826 119.070 0.005 0.000 2.690 25 H HA 0.320 4.876 4.556 -0.001 0.000 0.365 25 H C 0.329 175.662 175.328 0.008 0.000 1.142 25 H CA 0.426 56.478 56.048 0.007 0.000 1.417 25 H CB 1.077 30.841 29.762 0.004 0.000 1.446 25 H HN 0.440 nan 8.280 nan 0.000 0.599 26 E N 2.043 122.327 120.200 0.140 0.000 2.152 26 E HA 0.289 4.639 4.350 -0.001 0.000 0.285 26 E C -1.246 175.407 176.600 0.088 0.000 1.043 26 E CA -0.498 55.954 56.400 0.087 0.000 0.839 26 E CB 0.432 30.170 29.700 0.064 0.000 1.069 26 E HN 0.206 nan 8.360 nan 0.000 0.399 27 V N 4.094 124.045 119.914 0.061 0.000 2.588 27 V HA 0.422 4.542 4.120 -0.001 0.000 0.304 27 V C -0.272 175.837 176.094 0.025 0.000 1.042 27 V CA -0.735 61.587 62.300 0.037 0.000 0.877 27 V CB 2.168 34.005 31.823 0.023 0.000 0.996 27 V HN 0.711 nan 8.190 nan 0.000 0.425 28 T N 2.702 117.268 114.554 0.020 0.000 2.893 28 T HA 0.710 5.060 4.350 -0.001 0.000 0.293 28 T C 0.147 174.849 174.700 0.003 0.000 1.027 28 T CA -0.463 61.646 62.100 0.015 0.000 0.988 28 T CB 1.947 70.829 68.868 0.024 0.000 1.043 28 T HN 0.991 nan 8.240 nan 0.000 0.461 29 G N 1.056 109.852 108.800 -0.006 0.000 2.441 29 G HA2 0.705 4.665 3.960 -0.001 0.000 0.334 29 G HA3 0.705 4.665 3.960 -0.001 0.000 0.334 29 G C -1.400 173.489 174.900 -0.019 0.000 1.161 29 G CA -0.681 44.406 45.100 -0.021 0.000 0.935 29 G HN 0.753 nan 8.290 nan 0.000 0.488 30 L N 1.267 122.469 121.223 -0.034 0.000 2.319 30 L HA 0.726 5.065 4.340 -0.001 0.000 0.281 30 L C 0.280 177.119 176.870 -0.052 0.000 1.005 30 L CA -0.973 53.848 54.840 -0.032 0.000 0.828 30 L CB 0.960 43.005 42.059 -0.025 0.000 1.227 30 L HN 0.824 nan 8.230 nan 0.000 0.415 31 R N 3.587 124.063 120.500 -0.039 0.000 2.930 31 R HA 0.688 5.027 4.340 -0.001 0.000 0.257 31 R C -1.042 175.238 176.300 -0.033 0.000 1.107 31 R CA -1.100 54.973 56.100 -0.045 0.000 0.999 31 R CB 1.381 31.658 30.300 -0.037 0.000 1.209 31 R HN 0.478 nan 8.270 nan 0.000 0.486 32 R N 0.068 120.548 120.500 -0.034 0.000 2.528 32 R HA 0.138 4.478 4.340 -0.001 0.000 0.271 32 R C 1.112 177.402 176.300 -0.017 0.000 1.056 32 R CA 0.107 56.193 56.100 -0.023 0.000 1.117 32 R CB 1.331 31.616 30.300 -0.025 0.000 1.085 32 R HN 0.958 nan 8.270 nan 0.000 0.530 33 S N 0.658 116.352 115.700 -0.010 0.000 2.399 33 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 33 S C 1.746 176.341 174.600 -0.008 0.000 1.022 33 S CA 1.063 59.259 58.200 -0.007 0.000 0.983 33 S CB -0.105 63.093 63.200 -0.003 0.000 0.803 33 S HN 0.702 nan 8.310 nan 0.000 0.480 34 A N 0.485 123.300 122.820 -0.009 0.000 2.235 34 A HA 0.213 4.533 4.320 -0.001 0.000 0.208 34 A C 1.013 178.590 177.584 -0.012 0.000 1.172 34 A CA -0.025 52.007 52.037 -0.009 0.000 0.786 34 A CB -0.258 18.738 19.000 -0.008 0.000 0.804 34 A HN 0.655 nan 8.150 nan 0.000 0.479 35 Q N 1.474 121.264 119.800 -0.016 0.000 2.398 35 Q HA 0.268 4.608 4.340 -0.001 0.000 0.251 35 Q C -2.554 173.436 176.000 -0.016 0.000 0.999 35 Q CA -2.249 53.542 55.803 -0.020 0.000 0.874 35 Q CB 1.536 30.257 28.738 -0.029 0.000 1.215 35 Q HN 0.314 nan 8.270 nan 0.000 0.470 36 P HA 0.105 nan 4.420 nan 0.000 0.275 36 P C -0.715 176.578 177.300 -0.012 0.000 1.227 36 P CA -0.069 63.025 63.100 -0.010 0.000 0.781 36 P CB 0.895 32.590 31.700 -0.008 0.000 0.906 37 M N 2.992 122.586 119.600 -0.010 0.000 2.537 37 M HA 0.410 4.889 4.480 -0.001 0.000 0.324 37 M C -2.075 174.221 176.300 -0.007 0.000 1.187 37 M CA -2.384 52.910 55.300 -0.011 0.000 0.993 37 M CB 0.671 33.265 32.600 -0.011 0.000 1.666 37 M HN 0.247 nan 8.290 nan 0.000 0.461 38 P HA 0.338 nan 4.420 nan 0.000 0.275 38 P C -0.809 176.490 177.300 -0.001 0.000 1.228 38 P CA -0.449 62.649 63.100 -0.003 0.000 0.786 38 P CB 0.210 31.909 31.700 -0.003 0.000 0.927 39 A N 1.667 124.487 122.820 0.001 0.000 2.565 39 A HA 0.397 4.717 4.320 -0.001 0.000 0.237 39 A C 1.463 179.049 177.584 0.003 0.000 1.053 39 A CA 0.842 52.880 52.037 0.002 0.000 0.755 39 A CB -1.174 17.828 19.000 0.003 0.000 0.980 39 A HN 1.019 nan 8.150 nan 0.000 0.506 40 G N 0.632 109.434 108.800 0.003 0.000 2.232 40 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.226 40 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.226 40 G C 0.464 175.367 174.900 0.005 0.000 0.996 40 G CA 0.176 45.279 45.100 0.005 0.000 0.626 40 G HN 1.933 nan 8.290 nan 0.000 0.509 41 V N 1.387 121.302 119.914 0.002 0.000 2.583 41 V HA 0.660 4.780 4.120 -0.001 0.000 0.287 41 V C 0.491 176.586 176.094 0.002 0.000 1.051 41 V CA 0.209 62.510 62.300 0.001 0.000 1.010 41 V CB 1.581 33.401 31.823 -0.005 0.000 0.988 41 V HN 0.510 nan 8.190 nan 0.000 0.478 42 Q N 4.819 124.621 119.800 0.004 0.000 2.349 42 Q HA 0.570 4.910 4.340 -0.001 0.000 0.254 42 Q C -0.301 175.701 176.000 0.003 0.000 0.980 42 Q CA -0.056 55.751 55.803 0.006 0.000 0.924 42 Q CB 1.120 29.866 28.738 0.012 0.000 1.209 42 Q HN 1.024 nan 8.270 nan 0.000 0.445 43 T N 1.275 115.830 114.554 0.002 0.000 2.864 43 T HA 0.737 5.086 4.350 -0.001 0.000 0.299 43 T C -0.839 173.862 174.700 0.003 0.000 1.166 43 T CA -1.008 61.091 62.100 -0.001 0.000 1.007 43 T CB 0.763 69.625 68.868 -0.010 0.000 1.219 43 T HN 0.552 nan 8.240 nan 0.000 0.506 44 L N -0.791 120.433 121.223 0.003 0.000 2.323 44 L HA 0.866 5.205 4.340 -0.001 0.000 0.265 44 L C -0.926 175.943 176.870 -0.001 0.000 1.012 44 L CA -1.376 53.467 54.840 0.005 0.000 0.820 44 L CB 1.101 43.168 42.059 0.013 0.000 1.334 44 L HN 0.706 nan 8.230 nan 0.000 0.427 45 I N 1.999 122.569 120.570 0.001 0.000 2.342 45 I HA 0.776 4.946 4.170 -0.001 0.000 0.291 45 I C 0.321 176.438 176.117 0.000 0.000 1.010 45 I CA -0.024 61.274 61.300 -0.003 0.000 1.308 45 I CB 1.271 39.270 38.000 -0.001 0.000 1.400 45 I HN 0.960 nan 8.210 nan 0.000 0.488 46 A N 4.758 127.576 122.820 -0.003 0.000 2.581 46 A HA 0.616 4.935 4.320 -0.001 0.000 0.290 46 A C -1.851 175.734 177.584 0.001 0.000 1.119 46 A CA -0.556 51.482 52.037 0.002 0.000 0.670 46 A CB 1.827 20.831 19.000 0.007 0.000 1.280 46 A HN 0.555 nan 8.150 nan 0.000 0.425 47 D N 0.598 121.003 120.400 0.009 0.000 2.469 47 D HA 0.365 5.005 4.640 -0.001 0.000 0.251 47 D C 1.149 177.465 176.300 0.027 0.000 1.173 47 D CA 0.171 54.179 54.000 0.013 0.000 0.882 47 D CB 1.612 42.420 40.800 0.014 0.000 1.129 47 D HN 0.792 nan 8.370 nan 0.000 0.549 48 V N 2.188 122.124 119.914 0.038 0.000 2.867 48 V HA -0.139 3.980 4.120 -0.001 0.000 0.260 48 V C 1.715 177.852 176.094 0.072 0.000 1.099 48 V CA 2.208 64.552 62.300 0.074 0.000 1.122 48 V CB -1.473 30.429 31.823 0.132 0.000 0.708 48 V HN 0.662 nan 8.190 nan 0.000 0.490 49 T N -2.134 112.453 114.554 0.056 0.000 3.113 49 T HA 0.148 4.497 4.350 -0.001 0.000 0.256 49 T C 0.988 175.710 174.700 0.037 0.000 1.131 49 T CA 0.104 62.235 62.100 0.051 0.000 1.074 49 T CB -0.279 68.620 68.868 0.051 0.000 0.944 49 T HN 0.578 nan 8.240 nan 0.000 0.516 50 R N 1.523 122.041 120.500 0.031 0.000 2.363 50 R HA 0.327 4.666 4.340 -0.001 0.000 0.297 50 R C -2.307 174.005 176.300 0.019 0.000 1.208 50 R CA -2.126 53.987 56.100 0.022 0.000 1.121 50 R CB 1.440 31.751 30.300 0.018 0.000 1.124 50 R HN 0.086 nan 8.270 nan 0.000 0.561 51 P HA -0.198 nan 4.420 nan 0.000 0.217 51 P C 0.297 177.601 177.300 0.007 0.000 1.148 51 P CA 1.238 64.345 63.100 0.012 0.000 0.834 51 P CB 0.338 32.043 31.700 0.009 0.000 0.783 52 D N -1.896 118.508 120.400 0.007 0.000 2.350 52 D HA -0.076 4.563 4.640 -0.001 0.000 0.216 52 D C 1.601 177.903 176.300 0.004 0.000 0.968 52 D CA 1.324 55.326 54.000 0.004 0.000 0.894 52 D CB -0.669 40.135 40.800 0.006 0.000 0.909 52 D HN 0.302 nan 8.370 nan 0.000 0.520 53 T N -2.663 111.895 114.554 0.007 0.000 3.086 53 T HA 0.155 4.504 4.350 -0.001 0.000 0.250 53 T C 1.482 176.185 174.700 0.005 0.000 1.074 53 T CA -0.080 62.025 62.100 0.007 0.000 0.988 53 T CB -0.095 68.779 68.868 0.010 0.000 0.988 53 T HN 0.075 nan 8.240 nan 0.000 0.530 54 L N 0.250 121.474 121.223 0.002 0.000 2.728 54 L HA 0.529 4.869 4.340 -0.001 0.000 0.238 54 L C 2.505 179.362 176.870 -0.021 0.000 1.143 54 L CA 0.016 54.856 54.840 -0.001 0.000 0.937 54 L CB -0.111 41.953 42.059 0.009 0.000 1.225 54 L HN 0.300 nan 8.230 nan 0.000 0.507 55 A N 0.233 123.036 122.820 -0.029 0.000 2.168 55 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 55 A C 2.386 179.902 177.584 -0.113 0.000 1.152 55 A CA 1.546 53.547 52.037 -0.059 0.000 0.716 55 A CB -0.222 18.753 19.000 -0.042 0.000 0.794 55 A HN 0.465 nan 8.150 nan 0.000 0.465 56 S N 0.113 115.768 115.700 -0.076 0.000 2.486 56 S HA -0.021 4.448 4.470 -0.001 0.000 0.220 56 S C 1.829 176.383 174.600 -0.078 0.000 1.011 56 S CA 0.539 58.691 58.200 -0.080 0.000 0.921 56 S CB -0.799 62.411 63.200 0.017 0.000 0.785 56 S HN 0.774 nan 8.310 nan 0.000 0.517 57 I N -0.421 120.120 120.570 -0.048 0.000 2.493 57 I HA 0.036 4.206 4.170 -0.001 0.000 0.254 57 I C 2.179 178.290 176.117 -0.010 0.000 1.160 57 I CA 0.814 62.109 61.300 -0.008 0.000 1.445 57 I CB -0.553 37.453 38.000 0.010 0.000 1.086 57 I HN 0.216 nan 8.210 nan 0.000 0.433 58 V N 1.862 121.736 119.914 -0.067 0.000 2.720 58 V HA -0.286 3.834 4.120 -0.001 0.000 0.256 58 V C 2.318 178.426 176.094 0.024 0.000 1.082 58 V CA 2.083 64.359 62.300 -0.041 0.000 1.101 58 V CB -1.136 30.641 31.823 -0.076 0.000 0.693 58 V HN 0.585 nan 8.190 nan 0.000 0.479 59 H N -0.889 118.194 119.070 0.022 0.000 2.521 59 H HA -0.010 4.546 4.556 -0.001 0.000 0.286 59 H C 2.060 177.400 175.328 0.021 0.000 1.034 59 H CA 1.052 57.111 56.048 0.020 0.000 1.278 59 H CB 0.075 29.847 29.762 0.017 0.000 1.386 59 H HN 0.379 nan 8.280 nan 0.000 0.567 60 L N 0.130 121.435 121.223 0.137 0.000 2.376 60 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 60 L C 0.629 177.545 176.870 0.077 0.000 1.133 60 L CA 0.387 55.281 54.840 0.090 0.000 0.816 60 L CB -0.122 41.977 42.059 0.067 0.000 0.933 60 L HN 0.223 nan 8.230 nan 0.000 0.449 61 R N -0.643 119.905 120.500 0.080 0.000 3.225 61 R HA -0.148 4.191 4.340 -0.001 0.000 0.245 61 R C -2.236 174.101 176.300 0.062 0.000 0.928 61 R CA -0.191 55.950 56.100 0.068 0.000 0.632 61 R CB -1.799 28.541 30.300 0.066 0.000 1.038 61 R HN 0.306 nan 8.270 nan 0.000 0.461 62 P HA 0.037 nan 4.420 nan 0.000 0.275 62 P C -0.082 177.261 177.300 0.071 0.000 1.228 62 P CA 0.053 63.194 63.100 0.068 0.000 0.786 62 P CB 0.839 32.580 31.700 0.068 0.000 0.927 63 E N 0.761 121.008 120.200 0.078 0.000 2.318 63 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 63 E C 0.277 176.940 176.600 0.104 0.000 0.998 63 E CA 0.828 57.278 56.400 0.082 0.000 0.859 63 E CB 0.084 29.833 29.700 0.081 0.000 0.812 63 E HN 0.384 nan 8.360 nan 0.000 0.492 64 I N 1.363 122.002 120.570 0.116 0.000 2.498 64 I HA 0.265 4.435 4.170 -0.001 0.000 0.290 64 I C -0.985 175.218 176.117 0.144 0.000 1.032 64 I CA -1.104 60.293 61.300 0.161 0.000 1.073 64 I CB 1.644 39.764 38.000 0.200 0.000 1.251 64 I HN -0.036 nan 8.210 nan 0.000 0.426 65 L N 7.863 129.178 121.223 0.154 0.000 2.296 65 L HA 0.573 4.912 4.340 -0.001 0.000 0.286 65 L C -0.784 176.217 176.870 0.219 0.000 1.023 65 L CA -0.293 54.636 54.840 0.148 0.000 0.812 65 L CB 1.592 43.716 42.059 0.108 0.000 1.223 65 L HN 0.301 nan 8.230 nan 0.000 0.421 66 V N 6.094 126.115 119.914 0.179 0.000 2.347 66 V HA 0.281 4.401 4.120 -0.001 0.000 0.280 66 V C -0.973 175.200 176.094 0.132 0.000 1.021 66 V CA -0.516 61.891 62.300 0.179 0.000 0.847 66 V CB 0.922 32.781 31.823 0.059 0.000 0.990 66 V HN 0.671 nan 8.190 nan 0.000 0.444 67 Y N 4.012 124.331 120.300 0.032 0.000 2.369 67 Y HA 0.365 4.915 4.550 -0.001 0.000 0.337 67 Y C 0.805 176.599 175.900 -0.177 0.000 0.961 67 Y CA -0.326 57.764 58.100 -0.015 0.000 1.186 67 Y CB 1.350 39.882 38.460 0.120 0.000 1.139 67 Y HN 0.717 nan 8.280 nan 0.000 0.494 68 C N 3.568 122.584 119.300 -0.473 0.000 3.070 68 C HA 0.079 4.538 4.460 -0.001 0.000 0.280 68 C C 2.065 176.746 174.990 -0.516 0.000 1.264 68 C CA -0.055 58.689 59.018 -0.457 0.000 1.690 68 C CB -0.712 26.816 27.740 -0.352 0.000 2.049 68 C HN 0.836 nan 8.230 nan 0.000 0.636 69 V N 1.985 121.441 119.914 -0.763 0.000 2.343 69 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 69 V C 2.783 178.684 176.094 -0.321 0.000 1.051 69 V CA 2.482 64.468 62.300 -0.524 0.000 1.036 69 V CB -1.106 30.372 31.823 -0.577 0.000 0.654 69 V HN 0.580 nan 8.190 nan 0.000 0.451 70 A N 0.055 122.764 122.820 -0.185 0.000 1.902 70 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 70 A C 2.438 179.765 177.584 -0.428 0.000 1.181 70 A CA 2.017 53.901 52.037 -0.254 0.000 0.623 70 A CB -0.766 18.328 19.000 0.157 0.000 0.818 70 A HN 0.565 nan 8.150 nan 0.000 0.443 71 A N -0.463 122.128 122.820 -0.382 0.000 1.902 71 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 71 A C 2.440 179.885 177.584 -0.233 0.000 1.181 71 A CA 2.128 53.967 52.037 -0.329 0.000 0.623 71 A CB -0.889 17.855 19.000 -0.426 0.000 0.818 71 A HN 0.456 nan 8.150 nan 0.000 0.443 72 S N -0.365 115.184 115.700 -0.251 0.000 2.382 72 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 72 S C 1.829 176.333 174.600 -0.160 0.000 1.027 72 S CA 1.533 59.625 58.200 -0.180 0.000 0.991 72 S CB -0.281 62.810 63.200 -0.182 0.000 0.823 72 S HN 0.712 nan 8.310 nan 0.000 0.469 73 E N -0.096 119.952 120.200 -0.253 0.000 2.077 73 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 73 E C 1.774 178.224 176.600 -0.250 0.000 0.989 73 E CA 1.100 57.329 56.400 -0.286 0.000 0.800 73 E CB -0.250 29.164 29.700 -0.477 0.000 0.746 73 E HN 0.585 nan 8.360 nan 0.000 0.452 74 Y N 2.108 122.125 120.300 -0.471 0.000 2.114 74 Y HA -0.250 4.300 4.550 -0.001 0.000 0.282 74 Y C 1.710 177.581 175.900 -0.047 0.000 1.165 74 Y CA 1.365 59.368 58.100 -0.162 0.000 1.148 74 Y CB -0.090 38.290 38.460 -0.133 0.000 0.972 74 Y HN -0.014 nan 8.280 nan 0.000 0.504 82 S N -0.863 114.848 115.700 0.018 0.000 2.579 82 S HA 0.513 4.983 4.470 -0.001 0.000 0.275 82 S C 0.786 175.459 174.600 0.122 0.000 1.345 82 S CA 0.888 59.055 58.200 -0.055 0.000 1.031 82 S CB 0.103 63.304 63.200 0.002 0.000 0.892 82 S HN 0.830 nan 8.310 nan 0.000 0.529 83 Y N 2.177 122.473 120.300 -0.006 0.000 2.479 83 Y HA 0.098 4.647 4.550 -0.001 0.000 0.283 83 Y C 2.332 178.273 175.900 0.068 0.000 1.109 83 Y CA 0.132 58.269 58.100 0.062 0.000 1.239 83 Y CB -0.077 38.449 38.460 0.110 0.000 1.108 83 Y HN 0.580 nan 8.280 nan 0.000 0.548 84 V N 0.790 120.793 119.914 0.147 0.000 2.515 84 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 84 V C 1.897 177.994 176.094 0.005 0.000 1.058 84 V CA 2.037 64.352 62.300 0.026 0.000 1.064 84 V CB -0.127 31.679 31.823 -0.027 0.000 0.675 84 V HN 0.328 nan 8.190 nan 0.000 0.461 85 E N 0.452 120.679 120.200 0.045 0.000 2.033 85 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 85 E C 2.141 178.768 176.600 0.045 0.000 1.011 85 E CA 2.005 58.428 56.400 0.038 0.000 0.815 85 E CB -0.998 28.737 29.700 0.058 0.000 0.755 85 E HN 0.624 nan 8.360 nan 0.000 0.451 86 G N 0.297 109.161 108.800 0.107 0.000 2.440 86 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 86 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 86 G C 1.513 176.475 174.900 0.104 0.000 1.154 86 G CA 0.971 46.173 45.100 0.169 0.000 0.767 86 G HN 0.296 nan 8.290 nan 0.000 0.552 87 L N 0.791 121.947 121.223 -0.112 0.000 2.056 87 L HA 0.112 4.451 4.340 -0.001 0.000 0.207 87 L C 2.777 179.462 176.870 -0.308 0.000 1.078 87 L CA 2.246 56.760 54.840 -0.544 0.000 0.749 87 L CB -0.636 41.035 42.059 -0.647 0.000 0.901 87 L HN 0.313 nan 8.230 nan 0.000 0.433 88 R N -0.486 119.909 120.500 -0.176 0.000 2.080 88 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 88 R C 2.011 178.270 176.300 -0.067 0.000 1.137 88 R CA 2.030 58.062 56.100 -0.114 0.000 0.943 88 R CB -0.418 29.844 30.300 -0.064 0.000 0.846 88 R HN 0.416 nan 8.270 nan 0.000 0.431 89 N N -0.222 118.459 118.700 -0.032 0.000 2.120 89 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 89 N C 1.673 177.184 175.510 0.001 0.000 1.024 89 N CA 2.088 55.137 53.050 -0.001 0.000 0.852 89 N CB -0.663 37.839 38.487 0.025 0.000 1.003 89 N HN 0.303 nan 8.380 nan 0.000 0.424 90 T N 1.801 116.358 114.554 0.005 0.000 2.737 90 T HA 0.030 4.379 4.350 -0.001 0.000 0.265 90 T C 2.142 176.831 174.700 -0.018 0.000 1.038 90 T CA 0.650 62.767 62.100 0.029 0.000 1.144 90 T CB -0.270 68.671 68.868 0.120 0.000 0.866 90 T HN 0.113 nan 8.240 nan 0.000 0.434 91 L N 0.890 122.059 121.223 -0.090 0.000 2.046 91 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 91 L C 2.878 179.751 176.870 0.005 0.000 1.077 91 L CA 1.174 55.966 54.840 -0.081 0.000 0.747 91 L CB -0.677 41.256 42.059 -0.210 0.000 0.896 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 S N -0.112 115.588 115.700 -0.000 0.000 2.370 92 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 92 S C 2.082 176.688 174.600 0.010 0.000 1.033 92 S CA 1.274 59.483 58.200 0.015 0.000 1.011 92 S CB -0.134 63.069 63.200 0.005 0.000 0.852 92 S HN 0.435 nan 8.310 nan 0.000 0.457 93 A N 0.587 123.409 122.820 0.004 0.000 2.067 93 A HA 0.221 4.540 4.320 -0.001 0.000 0.219 93 A C 1.886 179.468 177.584 -0.003 0.000 1.158 93 A CA 0.797 52.832 52.037 -0.004 0.000 0.661 93 A CB -0.450 18.549 19.000 -0.001 0.000 0.801 93 A HN 0.587 nan 8.150 nan 0.000 0.452 94 L N -0.296 120.934 121.223 0.013 0.000 2.611 94 L HA 0.106 4.445 4.340 -0.001 0.000 0.229 94 L C 0.739 177.626 176.870 0.029 0.000 1.137 94 L CA -0.206 54.647 54.840 0.022 0.000 0.901 94 L CB -0.124 41.957 42.059 0.036 0.000 1.098 94 L HN 0.418 nan 8.230 nan 0.000 0.456 95 E N 0.586 120.800 120.200 0.024 0.000 2.406 95 E HA 0.182 4.532 4.350 -0.001 0.000 0.258 95 E C 1.083 177.691 176.600 0.013 0.000 1.043 95 E CA 0.914 57.327 56.400 0.022 0.000 0.929 95 E CB 0.233 29.942 29.700 0.015 0.000 0.969 95 E HN 0.328 nan 8.360 nan 0.000 0.462 96 G N 2.709 111.521 108.800 0.019 0.000 2.316 96 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.203 96 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.203 96 G C 0.292 175.210 174.900 0.031 0.000 0.999 96 G CA -0.196 44.917 45.100 0.021 0.000 0.649 96 G HN 0.858 nan 8.290 nan 0.000 0.489 97 A N 1.418 124.259 122.820 0.035 0.000 2.386 97 A HA 0.643 4.963 4.320 -0.001 0.000 0.248 97 A C -1.109 176.501 177.584 0.042 0.000 1.082 97 A CA -0.290 51.772 52.037 0.043 0.000 0.789 97 A CB 0.258 19.287 19.000 0.047 0.000 1.025 97 A HN 0.253 nan 8.150 nan 0.000 0.490 98 P HA 0.177 nan 4.420 nan 0.000 0.220 98 P C -0.581 176.748 177.300 0.047 0.000 1.778 98 P CA -0.228 62.896 63.100 0.039 0.000 0.912 98 P CB -0.328 31.395 31.700 0.038 0.000 1.861 99 L N 1.013 122.268 121.223 0.053 0.000 2.418 99 L HA 0.061 4.400 4.340 -0.001 0.000 0.274 99 L C 1.288 178.196 176.870 0.064 0.000 1.135 99 L CA 0.896 55.776 54.840 0.066 0.000 0.870 99 L CB 0.295 42.401 42.059 0.078 0.000 1.154 99 L HN 0.059 nan 8.230 nan 0.000 0.462 100 Q N 2.366 122.212 119.800 0.077 0.000 2.378 100 Q HA 0.195 4.534 4.340 -0.001 0.000 0.229 100 Q C -0.558 175.521 176.000 0.133 0.000 0.882 100 Q CA 0.130 55.982 55.803 0.083 0.000 0.936 100 Q CB 0.741 29.523 28.738 0.073 0.000 1.092 100 Q HN 0.717 nan 8.270 nan 0.000 0.535 101 H N -1.192 117.864 119.070 -0.023 0.000 3.112 101 H HA 0.372 4.928 4.556 -0.001 0.000 0.347 101 H C -1.867 173.385 175.328 -0.126 0.000 1.188 101 H CA -0.566 55.407 56.048 -0.126 0.000 1.240 101 H CB 1.605 31.223 29.762 -0.242 0.000 1.920 101 H HN -0.183 nan 8.280 nan 0.000 0.535 102 V N 4.916 124.552 119.914 -0.463 0.000 2.409 102 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 102 V C -0.706 175.197 176.094 -0.317 0.000 1.020 102 V CA -0.542 61.611 62.300 -0.246 0.000 0.848 102 V CB 0.805 32.491 31.823 -0.228 0.000 0.990 102 V HN 0.544 nan 8.190 nan 0.000 0.430 103 F N 5.207 125.231 119.950 0.123 0.000 2.404 103 F HA 0.539 5.065 4.527 -0.001 0.000 0.354 103 F C -0.276 175.639 175.800 0.192 0.000 1.122 103 F CA -0.502 57.598 58.000 0.166 0.000 1.080 103 F CB 1.221 40.296 39.000 0.125 0.000 1.131 103 F HN 0.454 nan 8.300 nan 0.000 0.471 104 F N 4.324 124.388 119.950 0.189 0.000 2.449 104 F HA 0.646 5.173 4.527 -0.001 0.000 0.342 104 F C -0.975 174.902 175.800 0.129 0.000 1.127 104 F CA -1.129 56.951 58.000 0.134 0.000 0.975 104 F CB 1.001 40.024 39.000 0.039 0.000 1.146 104 F HN 0.091 nan 8.300 nan 0.000 0.444 105 V N 6.350 125.924 119.914 -0.568 0.000 2.389 105 V HA 0.283 4.402 4.120 -0.001 0.000 0.264 105 V C 0.214 175.847 176.094 -0.769 0.000 1.049 105 V CA 0.044 62.009 62.300 -0.558 0.000 0.932 105 V CB 0.320 31.741 31.823 -0.670 0.000 1.011 105 V HN 0.893 nan 8.190 nan 0.000 0.475 106 S N 3.720 119.216 115.700 -0.339 0.000 2.667 106 S HA 0.744 5.214 4.470 -0.001 0.000 0.292 106 S C -0.065 174.453 174.600 -0.137 0.000 1.108 106 S CA -0.288 57.813 58.200 -0.164 0.000 0.992 106 S CB 1.869 65.173 63.200 0.174 0.000 1.269 106 S HN 0.747 nan 8.310 nan 0.000 0.528 107 S N -0.424 115.185 115.700 -0.152 0.000 2.541 107 S HA 0.414 4.884 4.470 -0.001 0.000 0.280 107 S C 0.655 175.207 174.600 -0.081 0.000 1.112 107 S CA 0.021 58.075 58.200 -0.242 0.000 0.925 107 S CB 1.212 63.890 63.200 -0.870 0.000 1.067 107 S HN 0.887 nan 8.310 nan 0.000 0.479 108 T N 1.363 115.949 114.554 0.054 0.000 3.098 108 T HA 0.068 4.417 4.350 -0.001 0.000 0.266 108 T C 1.783 176.602 174.700 0.198 0.000 1.145 108 T CA 0.984 63.219 62.100 0.225 0.000 1.092 108 T CB -0.656 68.357 68.868 0.242 0.000 0.908 108 T HN 0.756 nan 8.240 nan 0.000 0.526 109 G N 1.797 110.625 108.800 0.047 0.000 2.559 109 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.216 109 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.216 109 G C 1.581 176.599 174.900 0.196 0.000 1.126 109 G CA 0.758 45.963 45.100 0.175 0.000 0.778 109 G HN 0.683 nan 8.290 nan 0.000 0.543 110 V N -2.715 117.240 119.914 0.069 0.000 2.720 110 V HA 0.027 4.146 4.120 -0.001 0.000 0.256 110 V C 1.099 177.140 176.094 -0.088 0.000 1.082 110 V CA 0.348 62.639 62.300 -0.015 0.000 1.101 110 V CB -1.104 30.639 31.823 -0.134 0.000 0.693 110 V HN 0.267 nan 8.190 nan 0.000 0.479 111 Y N 2.378 122.729 120.300 0.085 0.000 2.594 111 Y HA 0.604 5.153 4.550 -0.001 0.000 0.344 111 Y C 1.689 177.631 175.900 0.070 0.000 1.185 111 Y CA 0.074 58.214 58.100 0.066 0.000 1.565 111 Y CB 0.294 38.783 38.460 0.048 0.000 1.415 111 Y HN 0.157 nan 8.280 nan 0.000 0.488 112 G N 1.854 110.757 108.800 0.172 0.000 2.712 112 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.212 112 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.212 112 G C 0.505 175.476 174.900 0.119 0.000 1.142 112 G CA -0.327 44.855 45.100 0.137 0.000 0.789 112 G HN 0.520 nan 8.290 nan 0.000 0.535 113 Q N 1.240 121.116 119.800 0.128 0.000 2.330 113 Q HA 0.142 4.481 4.340 -0.001 0.000 0.279 113 Q C -1.016 175.029 176.000 0.075 0.000 1.024 113 Q CA 0.450 56.309 55.803 0.093 0.000 0.900 113 Q CB 0.996 29.790 28.738 0.092 0.000 1.221 113 Q HN 0.306 nan 8.270 nan 0.000 0.396 114 E N 2.095 122.329 120.200 0.057 0.000 2.092 114 E HA 0.439 4.788 4.350 -0.001 0.000 0.271 114 E C -0.576 176.042 176.600 0.030 0.000 0.919 114 E CA -0.661 55.768 56.400 0.048 0.000 0.760 114 E CB 1.655 31.388 29.700 0.055 0.000 1.106 114 E HN 0.569 nan 8.360 nan 0.000 0.408 115 V N -0.117 119.798 119.914 0.002 0.000 2.888 115 V HA 0.349 4.468 4.120 -0.001 0.000 0.309 115 V C -0.220 175.831 176.094 -0.072 0.000 1.114 115 V CA -1.090 61.197 62.300 -0.023 0.000 0.940 115 V CB 2.274 34.077 31.823 -0.034 0.000 1.021 115 V HN 0.445 nan 8.190 nan 0.000 0.426 116 E N 2.615 122.786 120.200 -0.048 0.000 2.232 116 E HA 0.434 4.784 4.350 -0.001 0.000 0.296 116 E C -0.320 176.174 176.600 -0.176 0.000 1.372 116 E CA 0.228 56.577 56.400 -0.085 0.000 1.527 116 E CB 0.219 29.943 29.700 0.039 0.000 1.424 116 E HN 0.870 nan 8.360 nan 0.000 0.485 117 E N -0.289 119.740 120.200 -0.284 0.000 2.433 117 E HA 0.320 4.669 4.350 -0.001 0.000 0.278 117 E C -0.966 175.419 176.600 -0.358 0.000 0.976 117 E CA -0.863 55.413 56.400 -0.208 0.000 0.793 117 E CB 1.084 30.740 29.700 -0.074 0.000 1.311 117 E HN 0.063 nan 8.360 nan 0.000 0.460 118 W N 2.160 123.329 121.300 -0.219 0.000 2.338 118 W HA 0.381 5.040 4.660 -0.001 0.000 0.307 118 W C -0.373 176.032 176.519 -0.190 0.000 1.167 118 W CA -0.304 56.906 57.345 -0.225 0.000 1.208 118 W CB 0.463 29.813 29.460 -0.184 0.000 1.228 118 W HN 0.140 nan 8.180 nan 0.000 0.499 119 L N 4.341 125.546 121.223 -0.029 0.000 2.334 119 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 119 L C -0.065 176.732 176.870 -0.121 0.000 1.020 119 L CA -0.916 53.842 54.840 -0.136 0.000 0.812 119 L CB 1.350 43.180 42.059 -0.382 0.000 1.264 119 L HN 0.448 nan 8.230 nan 0.000 0.439 120 D N -0.558 119.790 120.400 -0.086 0.000 2.837 120 D HA 0.180 4.819 4.640 -0.001 0.000 0.294 120 D C 0.246 176.579 176.300 0.055 0.000 1.158 120 D CA -0.601 53.384 54.000 -0.026 0.000 1.073 120 D CB 0.635 41.441 40.800 0.009 0.000 1.419 120 D HN 0.343 nan 8.370 nan 0.000 0.584 121 E N -0.579 119.679 120.200 0.096 0.000 2.333 121 E HA -0.037 4.312 4.350 -0.001 0.000 0.198 121 E C 0.649 177.322 176.600 0.120 0.000 1.007 121 E CA 1.054 57.541 56.400 0.144 0.000 0.845 121 E CB -0.137 29.612 29.700 0.081 0.000 0.766 121 E HN 0.346 nan 8.360 nan 0.000 0.507 122 D N -0.054 120.395 120.400 0.081 0.000 2.317 122 D HA -0.030 4.609 4.640 -0.001 0.000 0.211 122 D C 0.035 176.388 176.300 0.089 0.000 0.966 122 D CA 0.622 54.661 54.000 0.066 0.000 0.876 122 D CB -0.109 40.715 40.800 0.039 0.000 0.927 122 D HN 0.044 nan 8.370 nan 0.000 0.519 123 T N 3.287 117.916 114.554 0.125 0.000 2.779 123 T HA 0.253 4.602 4.350 -0.001 0.000 0.296 123 T C -2.418 172.419 174.700 0.228 0.000 0.938 123 T CA -1.244 60.947 62.100 0.153 0.000 1.119 123 T CB 1.388 70.334 68.868 0.131 0.000 0.891 123 T HN -0.080 nan 8.240 nan 0.000 0.526 124 P HA 0.213 nan 4.420 nan 0.000 0.271 124 P C -2.400 174.978 177.300 0.129 0.000 1.226 124 P CA -1.434 61.731 63.100 0.110 0.000 0.765 124 P CB -0.204 31.535 31.700 0.065 0.000 0.835 125 P HA 0.212 nan 4.420 nan 0.000 0.276 125 P C -0.507 176.789 177.300 -0.007 0.000 1.230 125 P CA 0.214 63.258 63.100 -0.094 0.000 0.776 125 P CB 0.816 32.233 31.700 -0.473 0.000 0.888 126 I N 2.327 122.928 120.570 0.052 0.000 2.371 126 I HA 0.324 4.493 4.170 -0.001 0.000 0.282 126 I C 0.718 176.868 176.117 0.054 0.000 1.031 126 I CA -0.898 60.432 61.300 0.050 0.000 1.180 126 I CB 1.219 39.258 38.000 0.066 0.000 1.336 126 I HN 0.307 nan 8.210 nan 0.000 0.467 127 A N 6.887 129.730 122.820 0.039 0.000 2.440 127 A HA 0.391 4.711 4.320 -0.001 0.000 0.251 127 A C 0.758 178.382 177.584 0.066 0.000 1.089 127 A CA -0.152 51.920 52.037 0.059 0.000 0.779 127 A CB 0.361 19.395 19.000 0.056 0.000 1.022 127 A HN 0.666 nan 8.150 nan 0.000 0.492 128 K N 1.182 121.630 120.400 0.081 0.000 2.438 128 K HA 0.174 4.493 4.320 -0.001 0.000 0.206 128 K C -0.696 175.948 176.600 0.073 0.000 1.081 128 K CA 0.145 56.475 56.287 0.071 0.000 1.053 128 K CB 0.536 33.078 32.500 0.071 0.000 0.908 128 K HN 0.899 nan 8.250 nan 0.000 0.556 129 D N -1.633 118.819 120.400 0.087 0.000 2.610 129 D HA 0.078 4.717 4.640 -0.001 0.000 0.271 129 D C 0.566 176.944 176.300 0.130 0.000 1.174 129 D CA -0.830 53.227 54.000 0.096 0.000 0.949 129 D CB 0.059 40.905 40.800 0.078 0.000 1.430 129 D HN -0.205 nan 8.370 nan 0.000 0.467 130 F N 1.152 121.064 119.950 -0.064 0.000 2.134 130 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 130 F C 2.036 177.738 175.800 -0.164 0.000 1.097 130 F CA 1.728 59.666 58.000 -0.104 0.000 1.264 130 F CB -0.626 38.314 39.000 -0.100 0.000 1.001 130 F HN 0.310 nan 8.300 nan 0.000 0.479 131 S N 0.135 115.681 115.700 -0.257 0.000 2.368 131 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 131 S C 2.381 176.903 174.600 -0.131 0.000 1.030 131 S CA 1.156 59.056 58.200 -0.500 0.000 0.999 131 S CB -1.232 61.430 63.200 -0.896 0.000 0.844 131 S HN 0.564 nan 8.310 nan 0.000 0.459 132 G N 1.663 110.509 108.800 0.076 0.000 2.408 132 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.217 132 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.217 132 G C 1.420 176.396 174.900 0.127 0.000 1.150 132 G CA 0.581 45.837 45.100 0.260 0.000 0.776 132 G HN 0.426 nan 8.290 nan 0.000 0.542 133 K N 0.005 120.432 120.400 0.045 0.000 2.057 133 K HA 0.026 4.345 4.320 -0.001 0.000 0.206 133 K C 2.710 179.280 176.600 -0.050 0.000 1.050 133 K CA 0.707 57.008 56.287 0.022 0.000 0.935 133 K CB -0.134 32.405 32.500 0.066 0.000 0.715 133 K HN 0.122 nan 8.250 nan 0.000 0.439 134 R N 0.109 120.471 120.500 -0.231 0.000 2.096 134 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 134 R C 2.258 178.481 176.300 -0.127 0.000 1.127 134 R CA 1.355 57.178 56.100 -0.463 0.000 0.968 134 R CB -0.194 29.285 30.300 -1.369 0.000 0.861 134 R HN 0.127 nan 8.270 nan 0.000 0.440 135 M N 0.597 120.293 119.600 0.161 0.000 2.156 135 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 135 M C 1.779 178.216 176.300 0.228 0.000 1.067 135 M CA 1.587 57.141 55.300 0.423 0.000 1.131 135 M CB -0.107 32.801 32.600 0.513 0.000 1.368 135 M HN 0.062 nan 8.290 nan 0.000 0.416 136 L N -0.642 120.652 121.223 0.118 0.000 2.131 136 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 136 L C 2.148 179.019 176.870 0.000 0.000 1.092 136 L CA 1.244 56.110 54.840 0.043 0.000 0.759 136 L CB -0.785 41.283 42.059 0.014 0.000 0.903 136 L HN 0.367 nan 8.230 nan 0.000 0.435 137 E N 0.247 120.444 120.200 -0.004 0.000 2.077 137 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 137 E C 2.342 178.904 176.600 -0.063 0.000 0.989 137 E CA 1.215 57.594 56.400 -0.034 0.000 0.800 137 E CB -0.169 29.506 29.700 -0.042 0.000 0.746 137 E HN 0.503 nan 8.360 nan 0.000 0.452 138 A N 1.327 124.132 122.820 -0.025 0.000 1.898 138 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 138 A C 1.938 179.262 177.584 -0.433 0.000 1.181 138 A CA 1.380 53.342 52.037 -0.125 0.000 0.620 138 A CB -0.394 18.696 19.000 0.150 0.000 0.819 138 A HN 0.154 nan 8.150 nan 0.000 0.442 139 E N -0.293 119.704 120.200 -0.338 0.000 2.085 139 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 139 E C 2.310 178.742 176.600 -0.280 0.000 0.994 139 E CA 0.970 57.136 56.400 -0.390 0.000 0.801 139 E CB -0.289 29.353 29.700 -0.096 0.000 0.743 139 E HN 0.626 nan 8.360 nan 0.000 0.453 140 A N 1.160 123.876 122.820 -0.174 0.000 1.940 140 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 140 A C 2.138 179.652 177.584 -0.117 0.000 1.176 140 A CA 1.055 53.025 52.037 -0.112 0.000 0.631 140 A CB -0.562 18.393 19.000 -0.074 0.000 0.814 140 A HN 0.212 nan 8.150 nan 0.000 0.446 141 L N -0.019 121.108 121.223 -0.160 0.000 2.013 141 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 141 L C 2.170 178.984 176.870 -0.095 0.000 1.073 141 L CA 1.782 56.541 54.840 -0.134 0.000 0.753 141 L CB -0.567 41.362 42.059 -0.216 0.000 0.890 141 L HN 0.440 nan 8.230 nan 0.000 0.432 142 L N -0.636 120.460 121.223 -0.213 0.000 2.651 142 L HA -0.183 4.157 4.340 -0.001 0.000 0.236 142 L C 2.481 179.358 176.870 0.012 0.000 1.173 142 L CA 0.576 55.331 54.840 -0.141 0.000 0.843 142 L CB -1.006 40.891 42.059 -0.270 0.000 0.964 142 L HN 0.382 nan 8.230 nan 0.000 0.454 143 A N 0.473 123.289 122.820 -0.008 0.000 1.978 143 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 143 A C 2.434 180.018 177.584 0.001 0.000 1.170 143 A CA 1.825 53.857 52.037 -0.009 0.000 0.636 143 A CB -0.390 18.597 19.000 -0.022 0.000 0.810 143 A HN 0.429 nan 8.150 nan 0.000 0.448 144 A N -2.410 120.429 122.820 0.031 0.000 2.218 144 A HA 0.411 4.730 4.320 -0.001 0.000 0.209 144 A C 0.296 177.746 177.584 -0.223 0.000 1.168 144 A CA 0.007 51.987 52.037 -0.095 0.000 0.804 144 A CB -0.160 18.744 19.000 -0.159 0.000 0.834 144 A HN 0.424 nan 8.150 nan 0.000 0.482 145 Y N -0.681 119.545 120.300 -0.122 0.000 2.420 145 Y HA 0.460 5.010 4.550 -0.001 0.000 0.334 145 Y C 0.920 176.714 175.900 -0.177 0.000 1.094 145 Y CA -0.956 57.056 58.100 -0.145 0.000 1.126 145 Y CB 1.366 39.719 38.460 -0.178 0.000 1.217 145 Y HN 0.011 nan 8.280 nan 0.000 0.462 146 S N 2.617 118.291 115.700 -0.044 0.000 2.509 146 S HA 0.433 4.902 4.470 -0.001 0.000 0.287 146 S C -0.453 173.826 174.600 -0.535 0.000 1.248 146 S CA 0.053 58.174 58.200 -0.132 0.000 1.089 146 S CB -0.806 62.389 63.200 -0.008 0.000 0.900 146 S HN 0.745 nan 8.310 nan 0.000 0.496 147 S N 3.389 118.711 115.700 -0.630 0.000 2.587 147 S HA 0.647 5.117 4.470 -0.001 0.000 0.269 147 S C -1.148 173.260 174.600 -0.320 0.000 1.154 147 S CA -0.941 56.800 58.200 -0.765 0.000 0.824 147 S CB 1.709 64.710 63.200 -0.331 0.000 1.118 147 S HN 0.508 nan 8.310 nan 0.000 0.462 148 T N 1.701 116.153 114.554 -0.170 0.000 2.937 148 T HA 0.497 4.846 4.350 -0.001 0.000 0.297 148 T C -0.636 174.216 174.700 0.253 0.000 0.991 148 T CA -0.363 61.834 62.100 0.162 0.000 0.990 148 T CB 0.592 69.681 68.868 0.368 0.000 0.991 148 T HN 0.628 nan 8.240 nan 0.000 0.440 149 I N 3.682 124.412 120.570 0.266 0.000 2.365 149 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 149 I C -0.384 175.978 176.117 0.408 0.000 1.004 149 I CA -0.617 60.894 61.300 0.351 0.000 1.311 149 I CB 0.948 39.109 38.000 0.269 0.000 1.401 149 I HN 0.374 nan 8.210 nan 0.000 0.491 150 L N 7.400 128.877 121.223 0.423 0.000 2.324 150 L HA 0.455 4.795 4.340 -0.001 0.000 0.274 150 L C -0.038 177.097 176.870 0.443 0.000 1.012 150 L CA -0.515 54.621 54.840 0.494 0.000 0.859 150 L CB 0.703 43.117 42.059 0.591 0.000 1.224 150 L HN 0.490 nan 8.230 nan 0.000 0.429 151 R N 3.364 124.086 120.500 0.370 0.000 2.248 151 R HA 0.323 4.662 4.340 -0.001 0.000 0.337 151 R C -0.697 175.795 176.300 0.321 0.000 1.106 151 R CA -0.193 56.083 56.100 0.292 0.000 0.959 151 R CB 0.394 30.848 30.300 0.256 0.000 1.075 151 R HN 0.362 nan 8.270 nan 0.000 0.480 152 F N 1.376 121.339 119.950 0.023 0.000 2.443 152 F HA 0.027 4.554 4.527 -0.001 0.000 0.353 152 F C 1.615 177.419 175.800 0.006 0.000 1.101 152 F CA -0.280 57.728 58.000 0.014 0.000 1.226 152 F CB 1.055 40.039 39.000 -0.025 0.000 1.140 152 F HN 0.521 nan 8.300 nan 0.000 0.557 153 S N 2.467 118.238 115.700 0.118 0.000 2.549 153 S HA 0.371 4.840 4.470 -0.001 0.000 0.260 153 S C 0.517 175.191 174.600 0.122 0.000 1.217 153 S CA -0.523 57.735 58.200 0.097 0.000 1.001 153 S CB 0.076 63.309 63.200 0.055 0.000 1.059 153 S HN 0.795 nan 8.310 nan 0.000 0.537 154 G N 0.107 108.965 108.800 0.098 0.000 2.334 154 G HA2 0.431 4.390 3.960 -0.001 0.000 0.261 154 G HA3 0.431 4.390 3.960 -0.001 0.000 0.261 154 G C -0.217 174.775 174.900 0.154 0.000 1.257 154 G CA -0.662 44.503 45.100 0.108 0.000 0.935 154 G HN 0.615 nan 8.290 nan 0.000 0.480 155 I N 2.348 123.011 120.570 0.155 0.000 2.529 155 I HA 0.271 4.441 4.170 -0.001 0.000 0.284 155 I C 0.260 176.466 176.117 0.148 0.000 1.082 155 I CA -0.333 61.059 61.300 0.153 0.000 1.406 155 I CB 0.577 38.645 38.000 0.114 0.000 1.405 155 I HN 0.666 nan 8.210 nan 0.000 0.548 156 Y N 3.735 123.945 120.300 -0.150 0.000 2.605 156 Y HA 0.957 5.506 4.550 -0.001 0.000 0.343 156 Y C -0.037 175.554 175.900 -0.515 0.000 1.036 156 Y CA -0.672 57.279 58.100 -0.249 0.000 1.065 156 Y CB 1.940 40.248 38.460 -0.255 0.000 1.288 156 Y HN 0.741 nan 8.280 nan 0.000 0.481 157 G N 0.370 108.827 108.800 -0.571 0.000 2.350 157 G HA2 0.265 4.224 3.960 -0.001 0.000 0.276 157 G HA3 0.265 4.224 3.960 -0.001 0.000 0.276 157 G C -3.467 171.248 174.900 -0.308 0.000 1.313 157 G CA -1.287 43.315 45.100 -0.830 0.000 0.903 157 G HN 0.525 nan 8.290 nan 0.000 0.490 158 P HA 0.348 nan 4.420 nan 0.000 0.265 158 P C 1.037 178.303 177.300 -0.058 0.000 1.193 158 P CA 2.104 65.159 63.100 -0.075 0.000 0.765 158 P CB 0.810 32.488 31.700 -0.036 0.000 0.823 159 G N 2.878 111.666 108.800 -0.021 0.000 2.189 159 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 159 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 159 G C 0.365 175.261 174.900 -0.007 0.000 0.975 159 G CA -0.074 45.020 45.100 -0.011 0.000 0.644 159 G HN 0.595 nan 8.290 nan 0.000 0.537 160 R N -0.351 120.143 120.500 -0.010 0.000 2.681 160 R HA 0.459 4.799 4.340 -0.001 0.000 0.277 160 R C 0.678 177.027 176.300 0.081 0.000 1.563 160 R CA -0.417 55.696 56.100 0.022 0.000 1.673 160 R CB 0.237 30.537 30.300 0.001 0.000 1.258 160 R HN 0.295 nan 8.270 nan 0.000 0.650 161 L N 0.229 121.507 121.223 0.092 0.000 2.872 161 L HA 0.268 4.608 4.340 -0.001 0.000 0.245 161 L C 2.078 179.022 176.870 0.123 0.000 1.211 161 L CA -0.107 54.822 54.840 0.148 0.000 1.013 161 L CB -0.007 42.123 42.059 0.118 0.000 1.326 161 L HN 0.319 nan 8.230 nan 0.000 0.525 162 R N 0.825 121.382 120.500 0.094 0.000 2.103 162 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 162 R C 2.134 178.452 176.300 0.030 0.000 1.142 162 R CA 1.717 57.851 56.100 0.057 0.000 0.960 162 R CB 0.059 30.384 30.300 0.042 0.000 0.858 162 R HN 0.294 nan 8.270 nan 0.000 0.439 163 M N -0.099 119.516 119.600 0.024 0.000 2.254 163 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 163 M C 2.222 178.450 176.300 -0.120 0.000 1.066 163 M CA 1.210 56.448 55.300 -0.104 0.000 1.123 163 M CB -0.552 31.925 32.600 -0.205 0.000 1.388 163 M HN 0.217 nan 8.290 nan 0.000 0.425 164 I N -0.059 120.496 120.570 -0.024 0.000 2.226 164 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 164 I C 2.650 178.790 176.117 0.038 0.000 1.100 164 I CA 1.266 62.575 61.300 0.015 0.000 1.374 164 I CB -0.285 37.786 38.000 0.119 0.000 1.057 164 I HN 0.318 nan 8.210 nan 0.000 0.413 165 R N 0.114 120.644 120.500 0.049 0.000 2.073 165 R HA -0.188 4.151 4.340 -0.001 0.000 0.229 165 R C 2.291 178.633 176.300 0.071 0.000 1.120 165 R CA 1.244 57.378 56.100 0.057 0.000 0.967 165 R CB -0.393 29.938 30.300 0.051 0.000 0.862 165 R HN 0.409 nan 8.270 nan 0.000 0.436 166 Q N 0.614 120.448 119.800 0.056 0.000 2.170 166 Q HA -0.123 4.217 4.340 -0.001 0.000 0.203 166 Q C 1.892 178.040 176.000 0.247 0.000 0.976 166 Q CA 1.551 57.416 55.803 0.103 0.000 0.858 166 Q CB -0.042 28.705 28.738 0.015 0.000 0.907 166 Q HN 0.372 nan 8.270 nan 0.000 0.433 167 A N 0.255 123.156 122.820 0.134 0.000 2.125 167 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 167 A C 1.707 179.503 177.584 0.353 0.000 1.156 167 A CA 1.245 53.430 52.037 0.248 0.000 0.671 167 A CB -0.276 18.739 19.000 0.026 0.000 0.794 167 A HN 0.517 nan 8.150 nan 0.000 0.459 168 Q N -0.480 119.443 119.800 0.205 0.000 2.432 168 Q HA -0.012 4.327 4.340 -0.001 0.000 0.205 168 Q C 0.067 176.113 176.000 0.076 0.000 0.945 168 Q CA 1.100 56.978 55.803 0.125 0.000 0.924 168 Q CB 0.105 28.890 28.738 0.079 0.000 1.016 168 Q HN 0.709 nan 8.270 nan 0.000 0.503 169 T N -3.123 111.486 114.554 0.093 0.000 3.327 169 T HA 0.309 4.659 4.350 -0.001 0.000 0.373 169 T C -2.613 171.885 174.700 -0.337 0.000 1.589 169 T CA -1.977 60.091 62.100 -0.054 0.000 1.497 169 T CB 1.174 70.041 68.868 -0.001 0.000 1.032 169 T HN -0.173 nan 8.240 nan 0.000 0.640 170 P HA 0.009 nan 4.420 nan 0.000 0.222 170 P C 1.710 178.441 177.300 -0.949 0.000 1.147 170 P CA 1.371 63.387 63.100 -1.807 0.000 0.790 170 P CB 0.042 30.875 31.700 -1.444 0.000 0.780 171 E N 0.258 120.188 120.200 -0.450 0.000 2.333 171 E HA -0.206 4.143 4.350 -0.001 0.000 0.198 171 E C 1.659 178.184 176.600 -0.125 0.000 1.007 171 E CA 1.065 57.330 56.400 -0.226 0.000 0.845 171 E CB -1.316 28.302 29.700 -0.137 0.000 0.766 171 E HN 0.503 nan 8.360 nan 0.000 0.507 172 Q N -1.139 118.596 119.800 -0.108 0.000 2.247 172 Q HA 0.094 4.433 4.340 -0.001 0.000 0.204 172 Q C -0.325 175.785 176.000 0.182 0.000 0.872 172 Q CA -0.794 55.032 55.803 0.037 0.000 0.951 172 Q CB 0.313 29.082 28.738 0.052 0.000 1.099 172 Q HN 0.584 nan 8.270 nan 0.000 0.501 173 W N 3.614 124.870 121.300 -0.074 0.000 2.158 173 W HA 0.144 4.803 4.660 -0.001 0.000 0.339 173 W C -1.778 174.701 176.519 -0.068 0.000 1.294 173 W CA -2.597 54.663 57.345 -0.143 0.000 1.231 173 W CB -0.565 28.740 29.460 -0.257 0.000 1.143 173 W HN 0.007 nan 8.180 nan 0.000 0.571 174 P HA 0.126 nan 4.420 nan 0.000 0.272 174 P C 0.250 177.683 177.300 0.222 0.000 1.223 174 P CA 0.106 63.275 63.100 0.115 0.000 0.784 174 P CB 0.796 32.519 31.700 0.037 0.000 0.923 175 A N 3.105 126.009 122.820 0.139 0.000 1.930 175 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 175 A C 1.434 179.065 177.584 0.078 0.000 1.175 175 A CA 0.940 53.043 52.037 0.110 0.000 0.627 175 A CB -0.388 18.645 19.000 0.054 0.000 0.815 175 A HN 0.546 nan 8.150 nan 0.000 0.443 176 R N 0.698 121.237 120.500 0.065 0.000 2.308 176 R HA 0.138 4.478 4.340 -0.001 0.000 0.305 176 R C -1.130 175.189 176.300 0.030 0.000 1.053 176 R CA -0.338 55.772 56.100 0.017 0.000 0.957 176 R CB 0.252 30.559 30.300 0.011 0.000 1.022 176 R HN 0.274 nan 8.270 nan 0.000 0.461 177 N N 2.811 121.482 118.700 -0.048 0.000 3.234 177 N HA 0.176 4.915 4.740 -0.001 0.000 0.272 177 N C -1.208 174.192 175.510 -0.183 0.000 1.254 177 N CA -0.169 52.841 53.050 -0.066 0.000 1.087 177 N CB 0.792 39.152 38.487 -0.212 0.000 1.356 177 N HN 0.594 nan 8.380 nan 0.000 0.511 178 A N 1.389 124.128 122.820 -0.134 0.000 2.302 178 A HA 0.429 4.749 4.320 -0.001 0.000 0.285 178 A C -0.256 177.202 177.584 -0.211 0.000 1.105 178 A CA -0.602 51.354 52.037 -0.135 0.000 0.816 178 A CB 0.228 19.212 19.000 -0.025 0.000 1.067 178 A HN 0.608 nan 8.150 nan 0.000 0.489 179 W N 0.741 121.976 121.300 -0.108 0.000 2.231 179 W HA 0.357 5.017 4.660 -0.001 0.000 0.341 179 W C 0.854 177.292 176.519 -0.135 0.000 1.298 179 W CA 1.178 58.435 57.345 -0.147 0.000 1.266 179 W CB 0.665 30.013 29.460 -0.186 0.000 1.172 179 W HN 0.757 nan 8.180 nan 0.000 0.568 180 T N 1.032 115.651 114.554 0.109 0.000 2.876 180 T HA 0.514 4.863 4.350 -0.001 0.000 0.289 180 T C -0.667 174.046 174.700 0.021 0.000 1.014 180 T CA -1.222 60.888 62.100 0.016 0.000 0.986 180 T CB 1.346 70.162 68.868 -0.086 0.000 1.021 180 T HN 0.392 nan 8.240 nan 0.000 0.458 181 N N 1.984 120.690 118.700 0.011 0.000 2.238 181 N HA 0.558 5.297 4.740 -0.001 0.000 0.302 181 N C -0.751 174.770 175.510 0.018 0.000 1.072 181 N CA -0.853 52.204 53.050 0.011 0.000 0.792 181 N CB 3.042 41.533 38.487 0.007 0.000 1.425 181 N HN 0.853 nan 8.380 nan 0.000 0.478 182 R N 0.185 120.702 120.500 0.028 0.000 2.774 182 R HA 0.710 5.050 4.340 -0.001 0.000 0.272 182 R C -1.655 174.727 176.300 0.136 0.000 1.000 182 R CA -0.840 55.300 56.100 0.067 0.000 0.906 182 R CB 1.505 31.774 30.300 -0.053 0.000 1.227 182 R HN 0.434 nan 8.270 nan 0.000 0.468 183 I N 0.694 121.391 120.570 0.212 0.000 2.607 183 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 183 I C -0.938 175.294 176.117 0.191 0.000 1.129 183 I CA -0.682 60.711 61.300 0.155 0.000 1.042 183 I CB 2.013 39.959 38.000 -0.091 0.000 1.242 183 I HN 0.723 nan 8.210 nan 0.000 0.421 184 H N 6.389 125.426 119.070 -0.055 0.000 2.764 184 H HA 0.233 4.789 4.556 -0.001 0.000 0.341 184 H C 1.121 176.333 175.328 -0.192 0.000 1.072 184 H CA 0.552 56.298 56.048 -0.503 0.000 1.444 184 H CB 1.195 30.634 29.762 -0.538 0.000 1.458 184 H HN 0.776 nan 8.280 nan 0.000 0.572 185 R N 2.962 123.308 120.500 -0.256 0.000 2.140 185 R HA -0.203 4.137 4.340 -0.001 0.000 0.250 185 R C 0.584 176.996 176.300 0.187 0.000 1.150 185 R CA 2.386 58.486 56.100 -0.000 0.000 0.966 185 R CB 0.056 30.286 30.300 -0.117 0.000 0.869 185 R HN 0.647 nan 8.270 nan 0.000 0.445 186 D N 0.151 120.802 120.400 0.419 0.000 2.183 186 D HA -0.101 4.539 4.640 -0.001 0.000 0.203 186 D C 1.433 177.847 176.300 0.190 0.000 0.969 186 D CA 0.909 55.063 54.000 0.256 0.000 0.842 186 D CB -0.309 40.628 40.800 0.228 0.000 0.957 186 D HN 0.285 nan 8.370 nan 0.000 0.484 187 D N 0.117 120.644 120.400 0.211 0.000 2.144 187 D HA -0.057 4.582 4.640 -0.001 0.000 0.200 187 D C 2.152 178.473 176.300 0.036 0.000 0.978 187 D CA 1.041 55.138 54.000 0.161 0.000 0.833 187 D CB -0.268 40.632 40.800 0.166 0.000 0.961 187 D HN 0.240 nan 8.370 nan 0.000 0.470 188 G N 1.027 109.852 108.800 0.043 0.000 2.446 188 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 188 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 188 G C 1.721 176.743 174.900 0.204 0.000 1.168 188 G CA 1.306 46.443 45.100 0.062 0.000 0.771 188 G HN 0.376 nan 8.290 nan 0.000 0.551 189 A N 1.092 124.004 122.820 0.154 0.000 1.873 189 A HA 0.330 4.649 4.320 -0.001 0.000 0.215 189 A C 2.804 180.398 177.584 0.016 0.000 1.186 189 A CA 2.214 54.296 52.037 0.075 0.000 0.616 189 A CB -0.785 18.250 19.000 0.059 0.000 0.823 189 A HN 0.801 nan 8.150 nan 0.000 0.442 190 A N -1.469 121.379 122.820 0.046 0.000 1.969 190 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 190 A C 1.984 179.529 177.584 -0.065 0.000 1.169 190 A CA 1.503 53.582 52.037 0.070 0.000 0.635 190 A CB -0.636 18.491 19.000 0.211 0.000 0.810 190 A HN 0.638 nan 8.150 nan 0.000 0.445 191 F N 0.795 120.416 119.950 -0.548 0.000 2.146 191 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 191 F C 1.870 177.440 175.800 -0.383 0.000 1.096 191 F CA 1.261 58.733 58.000 -0.881 0.000 1.275 191 F CB -0.301 38.109 39.000 -0.982 0.000 1.008 191 F HN 0.178 nan 8.300 nan 0.000 0.480 192 I N 0.236 120.582 120.570 -0.373 0.000 2.226 192 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 192 I C 2.670 178.475 176.117 -0.520 0.000 1.100 192 I CA 1.216 62.197 61.300 -0.532 0.000 1.374 192 I CB -1.003 36.798 38.000 -0.331 0.000 1.057 192 I HN 0.205 nan 8.210 nan 0.000 0.413 193 A N 0.184 122.834 122.820 -0.283 0.000 1.933 193 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 193 A C 2.303 179.806 177.584 -0.136 0.000 1.175 193 A CA 1.536 53.453 52.037 -0.199 0.000 0.628 193 A CB -0.996 17.961 19.000 -0.071 0.000 0.814 193 A HN 0.543 nan 8.150 nan 0.000 0.444 194 Y N 0.526 120.693 120.300 -0.222 0.000 2.181 194 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 194 Y C 1.887 177.652 175.900 -0.226 0.000 1.146 194 Y CA 1.799 59.822 58.100 -0.128 0.000 1.164 194 Y CB -0.252 38.224 38.460 0.027 0.000 0.982 194 Y HN 0.211 nan 8.280 nan 0.000 0.515 195 L N -0.478 120.475 121.223 -0.451 0.000 2.141 195 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 195 L C 2.353 179.039 176.870 -0.307 0.000 1.094 195 L CA 1.154 55.718 54.840 -0.459 0.000 0.763 195 L CB -0.474 41.269 42.059 -0.525 0.000 0.908 195 L HN 0.287 nan 8.230 nan 0.000 0.437 196 I N -0.460 119.879 120.570 -0.386 0.000 2.252 196 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 196 I C 2.715 178.767 176.117 -0.108 0.000 1.102 196 I CA 1.210 62.379 61.300 -0.218 0.000 1.385 196 I CB -0.182 37.618 38.000 -0.334 0.000 1.064 196 I HN 0.364 nan 8.210 nan 0.000 0.414 197 Q N 0.426 120.152 119.800 -0.124 0.000 2.170 197 Q HA -0.226 4.113 4.340 -0.001 0.000 0.203 197 Q C 2.118 178.062 176.000 -0.094 0.000 0.976 197 Q CA 1.269 57.041 55.803 -0.051 0.000 0.858 197 Q CB 0.164 28.882 28.738 -0.034 0.000 0.907 197 Q HN 0.503 nan 8.270 nan 0.000 0.433 198 Q N -0.158 119.504 119.800 -0.230 0.000 2.269 198 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 198 Q C 1.966 177.898 176.000 -0.114 0.000 0.946 198 Q CA 0.718 56.401 55.803 -0.200 0.000 0.877 198 Q CB -0.027 28.486 28.738 -0.373 0.000 0.963 198 Q HN 0.196 nan 8.270 nan 0.000 0.472 199 R N 1.312 121.740 120.500 -0.120 0.000 2.103 199 R HA -0.091 4.249 4.340 -0.001 0.000 0.242 199 R C 1.900 178.091 176.300 -0.181 0.000 1.142 199 R CA 2.091 58.109 56.100 -0.136 0.000 0.960 199 R CB -0.651 29.584 30.300 -0.108 0.000 0.858 199 R HN 0.016 nan 8.270 nan 0.000 0.439 200 S N -0.357 115.185 115.700 -0.263 0.000 2.474 200 S HA -0.045 4.424 4.470 -0.001 0.000 0.235 200 S C 0.859 175.060 174.600 -0.664 0.000 0.997 200 S CA 1.151 59.051 58.200 -0.501 0.000 0.949 200 S CB -0.207 62.575 63.200 -0.696 0.000 0.766 200 S HN 0.518 nan 8.310 nan 0.000 0.517 201 H N -0.669 118.384 119.070 -0.030 0.000 2.312 201 H HA 0.433 4.988 4.556 -0.001 0.000 0.215 201 H C 0.456 175.774 175.328 -0.017 0.000 0.870 201 H CA 0.351 56.387 56.048 -0.021 0.000 0.982 201 H CB -0.076 29.672 29.762 -0.023 0.000 1.330 201 H HN 0.260 nan 8.280 nan 0.000 0.399 202 A N 3.208 126.079 122.820 0.086 0.000 2.412 202 A HA 0.463 4.783 4.320 -0.001 0.000 0.334 202 A C 0.391 177.984 177.584 0.016 0.000 1.419 202 A CA -0.478 51.589 52.037 0.049 0.000 0.930 202 A CB -0.159 18.868 19.000 0.045 0.000 1.149 202 A HN 0.149 nan 8.150 nan 0.000 0.515 203 V N 1.975 121.897 119.914 0.015 0.000 2.540 203 V HA 0.328 4.447 4.120 -0.001 0.000 0.297 203 V C -1.913 174.205 176.094 0.040 0.000 1.024 203 V CA -1.258 61.039 62.300 -0.005 0.000 1.105 203 V CB -0.303 31.523 31.823 0.004 0.000 0.938 203 V HN 0.692 nan 8.190 nan 0.000 0.482 204 P HA 0.240 nan 4.420 nan 0.000 0.272 204 P C -0.018 177.380 177.300 0.163 0.000 1.223 204 P CA -0.219 62.986 63.100 0.175 0.000 0.784 204 P CB 0.560 32.384 31.700 0.206 0.000 0.923 205 E N 1.397 121.696 120.200 0.165 0.000 2.425 205 E HA -0.017 4.332 4.350 -0.001 0.000 0.258 205 E C 1.203 177.806 176.600 0.004 0.000 1.151 205 E CA 0.090 56.464 56.400 -0.043 0.000 0.958 205 E CB 0.607 30.049 29.700 -0.430 0.000 0.968 205 E HN 0.379 nan 8.360 nan 0.000 0.451 206 R N -0.077 120.405 120.500 -0.030 0.000 2.240 206 R HA 0.051 4.391 4.340 -0.001 0.000 0.203 206 R C 0.134 176.454 176.300 0.032 0.000 1.011 206 R CA 0.220 56.331 56.100 0.018 0.000 1.007 206 R CB 0.078 30.381 30.300 0.005 0.000 0.911 206 R HN 0.174 nan 8.270 nan 0.000 0.468 207 L N -0.360 120.825 121.223 -0.063 0.000 2.526 207 L HA 0.357 4.697 4.340 -0.001 0.000 0.263 207 L C -1.927 174.869 176.870 -0.124 0.000 0.943 207 L CA -0.841 54.011 54.840 0.020 0.000 0.859 207 L CB 1.542 43.626 42.059 0.040 0.000 1.313 207 L HN -0.140 nan 8.230 nan 0.000 0.406 208 Y N 4.470 124.913 120.300 0.239 0.000 2.477 208 Y HA 0.605 5.155 4.550 -0.001 0.000 0.347 208 Y C -0.169 175.850 175.900 0.198 0.000 0.981 208 Y CA -0.744 57.493 58.100 0.229 0.000 1.033 208 Y CB 2.154 40.818 38.460 0.339 0.000 1.245 208 Y HN 0.405 nan 8.280 nan 0.000 0.455 209 I N 3.468 124.215 120.570 0.295 0.000 2.416 209 I HA 0.216 4.385 4.170 -0.001 0.000 0.288 209 I C -0.690 175.467 176.117 0.067 0.000 1.051 209 I CA -0.563 60.853 61.300 0.193 0.000 1.375 209 I CB 0.656 38.736 38.000 0.134 0.000 1.407 209 I HN 0.258 nan 8.210 nan 0.000 0.516 210 V N 5.935 125.828 119.914 -0.036 0.000 2.294 210 V HA 0.417 4.536 4.120 -0.001 0.000 0.272 210 V C 0.055 175.976 176.094 -0.288 0.000 1.027 210 V CA -0.096 62.009 62.300 -0.326 0.000 0.823 210 V CB 0.892 32.324 31.823 -0.651 0.000 1.030 210 V HN 0.835 nan 8.190 nan 0.000 0.457 211 T N 2.701 117.134 114.554 -0.202 0.000 2.840 211 T HA 0.415 4.765 4.350 -0.001 0.000 0.317 211 T C -1.216 173.452 174.700 -0.053 0.000 1.401 211 T CA -0.588 61.459 62.100 -0.087 0.000 1.028 211 T CB 1.893 70.749 68.868 -0.019 0.000 1.317 211 T HN 0.800 nan 8.240 nan 0.000 0.495 212 D N 1.368 121.780 120.400 0.019 0.000 2.478 212 D HA 0.304 4.943 4.640 -0.001 0.000 0.274 212 D C 0.902 177.239 176.300 0.062 0.000 1.234 212 D CA -0.298 53.731 54.000 0.048 0.000 1.069 212 D CB 0.284 41.152 40.800 0.113 0.000 1.113 212 D HN 0.363 nan 8.370 nan 0.000 0.571 213 N N -1.165 117.575 118.700 0.067 0.000 2.494 213 N HA -0.046 4.694 4.740 -0.001 0.000 0.182 213 N C -0.289 175.310 175.510 0.148 0.000 1.076 213 N CA 0.510 53.605 53.050 0.075 0.000 0.908 213 N CB 0.067 38.576 38.487 0.036 0.000 0.967 213 N HN 0.471 nan 8.380 nan 0.000 0.449 214 Q N 0.620 120.518 119.800 0.163 0.000 2.891 214 Q HA 0.301 4.641 4.340 -0.001 0.000 0.242 214 Q C -2.621 173.477 176.000 0.162 0.000 0.959 214 Q CA -1.574 54.351 55.803 0.203 0.000 0.707 214 Q CB 2.154 31.027 28.738 0.226 0.000 1.283 214 Q HN 0.067 nan 8.270 nan 0.000 0.480 215 P HA 0.141 nan 4.420 nan 0.000 0.269 215 P C -0.627 176.807 177.300 0.222 0.000 1.215 215 P CA 0.016 63.169 63.100 0.088 0.000 0.780 215 P CB 0.592 32.223 31.700 -0.115 0.000 0.898 216 L N -1.446 119.873 121.223 0.161 0.000 2.540 216 L HA 0.757 5.096 4.340 -0.001 0.000 0.256 216 L C -3.157 173.557 176.870 -0.260 0.000 1.001 216 L CA -2.995 51.841 54.840 -0.007 0.000 0.843 216 L CB 1.976 43.880 42.059 -0.258 0.000 1.436 216 L HN 0.017 nan 8.230 nan 0.000 0.410 217 P HA 0.051 nan 4.420 nan 0.000 0.268 217 P C 0.733 177.796 177.300 -0.395 0.000 1.205 217 P CA -0.184 62.535 63.100 -0.635 0.000 0.771 217 P CB 1.365 32.652 31.700 -0.690 0.000 0.858 218 V N 3.716 123.440 119.914 -0.317 0.000 2.392 218 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 218 V C 1.828 177.652 176.094 -0.450 0.000 1.059 218 V CA 1.965 64.060 62.300 -0.341 0.000 1.051 218 V CB -1.160 30.496 31.823 -0.279 0.000 0.658 218 V HN 0.600 nan 8.190 nan 0.000 0.455 219 H N -0.724 118.101 119.070 -0.409 0.000 2.423 219 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 219 H C 2.077 177.150 175.328 -0.424 0.000 1.075 219 H CA 1.642 57.425 56.048 -0.441 0.000 1.342 219 H CB 0.060 29.664 29.762 -0.264 0.000 1.395 219 H HN 0.512 nan 8.280 nan 0.000 0.530 220 D N 0.664 120.913 120.400 -0.252 0.000 2.144 220 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 220 D C 2.288 178.415 176.300 -0.289 0.000 0.978 220 D CA 0.299 54.165 54.000 -0.224 0.000 0.833 220 D CB -0.269 40.398 40.800 -0.222 0.000 0.961 220 D HN 0.201 nan 8.370 nan 0.000 0.470 221 L N 0.467 121.424 121.223 -0.442 0.000 2.027 221 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 221 L C 2.077 178.703 176.870 -0.406 0.000 1.074 221 L CA 1.355 55.898 54.840 -0.495 0.000 0.745 221 L CB -0.549 41.170 42.059 -0.567 0.000 0.898 221 L HN -0.009 nan 8.230 nan 0.000 0.433 222 L N -0.830 120.010 121.223 -0.637 0.000 2.046 222 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 222 L C 2.770 179.237 176.870 -0.671 0.000 1.077 222 L CA 1.341 55.640 54.840 -0.903 0.000 0.747 222 L CB -0.478 40.484 42.059 -1.827 0.000 0.896 222 L HN 0.223 nan 8.230 nan 0.000 0.432 223 R N -1.293 118.873 120.500 -0.556 0.000 2.092 223 R HA -0.208 4.131 4.340 -0.001 0.000 0.231 223 R C 2.097 178.430 176.300 0.056 0.000 1.119 223 R CA 1.790 57.741 56.100 -0.248 0.000 0.970 223 R CB -0.439 29.746 30.300 -0.191 0.000 0.864 223 R HN 0.399 nan 8.270 nan 0.000 0.440 224 W N 1.327 122.565 121.300 -0.102 0.000 2.358 224 W HA -0.135 4.525 4.660 -0.001 0.000 0.303 224 W C 1.557 178.085 176.519 0.015 0.000 1.208 224 W CA 1.246 58.604 57.345 0.022 0.000 1.274 224 W CB -0.161 29.352 29.460 0.088 0.000 1.138 224 W HN -0.041 nan 8.180 nan 0.000 0.515 225 L N 0.288 121.652 121.223 0.236 0.000 2.093 225 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 225 L C 2.679 179.563 176.870 0.024 0.000 1.085 225 L CA 1.249 56.142 54.840 0.088 0.000 0.755 225 L CB -1.204 40.836 42.059 -0.032 0.000 0.904 225 L HN 0.100 nan 8.230 nan 0.000 0.435 226 A N -0.188 122.687 122.820 0.091 0.000 1.898 226 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 226 A C 1.896 179.576 177.584 0.160 0.000 1.181 226 A CA 1.787 53.950 52.037 0.209 0.000 0.620 226 A CB -0.456 18.798 19.000 0.424 0.000 0.819 226 A HN 0.316 nan 8.150 nan 0.000 0.442 227 D N -0.378 120.095 120.400 0.122 0.000 2.123 227 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 227 D C 1.989 178.224 176.300 -0.108 0.000 0.992 227 D CA 1.201 55.212 54.000 0.018 0.000 0.833 227 D CB -0.267 40.511 40.800 -0.036 0.000 0.954 227 D HN 0.385 nan 8.370 nan 0.000 0.455 228 R N -0.109 120.257 120.500 -0.223 0.000 2.299 228 R HA 0.118 4.458 4.340 -0.001 0.000 0.197 228 R C 1.397 177.637 176.300 -0.099 0.000 0.971 228 R CA 0.453 56.412 56.100 -0.235 0.000 1.030 228 R CB 0.234 30.275 30.300 -0.432 0.000 0.932 228 R HN 0.247 nan 8.270 nan 0.000 0.477 229 Q N -0.923 118.854 119.800 -0.039 0.000 2.194 229 Q HA 0.191 4.531 4.340 -0.001 0.000 0.214 229 Q C 0.219 176.226 176.000 0.013 0.000 0.838 229 Q CA 0.258 56.062 55.803 0.002 0.000 0.972 229 Q CB 1.631 30.387 28.738 0.031 0.000 1.131 229 Q HN 0.373 nan 8.270 nan 0.000 0.498 230 G N 1.944 110.747 108.800 0.004 0.000 2.246 230 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.273 230 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.273 230 G C -0.109 174.804 174.900 0.021 0.000 1.055 230 G CA -0.100 45.002 45.100 0.003 0.000 0.851 230 G HN 0.257 nan 8.290 nan 0.000 0.500 231 I N 0.745 121.354 120.570 0.065 0.000 2.321 231 I HA 0.606 4.775 4.170 -0.001 0.000 0.291 231 I C 0.906 177.086 176.117 0.106 0.000 0.998 231 I CA -1.060 60.296 61.300 0.093 0.000 1.227 231 I CB 0.969 39.062 38.000 0.156 0.000 1.368 231 I HN 0.366 nan 8.210 nan 0.000 0.466 232 A N 7.902 130.734 122.820 0.020 0.000 2.388 232 A HA 0.604 4.924 4.320 -0.001 0.000 0.257 232 A C -0.786 176.795 177.584 -0.005 0.000 1.095 232 A CA 0.026 52.025 52.037 -0.064 0.000 0.791 232 A CB 0.229 19.181 19.000 -0.080 0.000 1.029 232 A HN 0.700 nan 8.150 nan 0.000 0.489 233 Y N -0.057 120.201 120.300 -0.071 0.000 2.670 233 Y HA 0.744 5.294 4.550 -0.001 0.000 0.334 233 Y C -2.883 172.986 175.900 -0.051 0.000 1.185 233 Y CA -2.795 55.235 58.100 -0.117 0.000 1.053 233 Y CB 0.103 38.457 38.460 -0.177 0.000 1.298 233 Y HN 0.463 nan 8.280 nan 0.000 0.459 234 P HA 0.479 nan 4.420 nan 0.000 0.281 234 P C -0.527 176.832 177.300 0.099 0.000 1.252 234 P CA -0.169 62.950 63.100 0.031 0.000 0.778 234 P CB 1.056 32.782 31.700 0.043 0.000 0.895 235 A N 2.156 124.973 122.820 -0.004 0.000 2.466 235 A HA 0.572 4.891 4.320 -0.001 0.000 0.238 235 A C 0.770 178.404 177.584 0.083 0.000 1.074 235 A CA 0.879 52.943 52.037 0.044 0.000 0.774 235 A CB -0.559 18.435 19.000 -0.010 0.000 1.015 235 A HN 0.946 nan 8.150 nan 0.000 0.498 236 G N -1.343 107.519 108.800 0.103 0.000 2.369 236 G HA2 0.570 4.529 3.960 -0.001 0.000 0.307 236 G HA3 0.570 4.529 3.960 -0.001 0.000 0.307 236 G C -0.255 174.692 174.900 0.079 0.000 1.327 236 G CA -0.139 45.006 45.100 0.074 0.000 0.963 236 G HN 2.071 nan 8.290 nan 0.000 0.590 237 A N 0.121 122.966 122.820 0.042 0.000 2.531 237 A HA 0.624 4.943 4.320 -0.001 0.000 0.236 237 A C 1.360 178.946 177.584 0.004 0.000 1.062 237 A CA 1.292 53.340 52.037 0.018 0.000 0.760 237 A CB -0.324 18.673 19.000 -0.004 0.000 0.995 237 A HN 2.300 nan 8.150 nan 0.000 0.501 238 T N 0.944 115.482 114.554 -0.027 0.000 2.766 238 T HA 0.498 4.848 4.350 -0.001 0.000 0.295 238 T C -2.351 172.238 174.700 -0.184 0.000 1.024 238 T CA -1.215 60.818 62.100 -0.112 0.000 1.018 238 T CB -0.200 68.594 68.868 -0.125 0.000 1.002 238 T HN 0.479 nan 8.240 nan 0.000 0.532 239 P HA 0.231 nan 4.420 nan 0.000 0.269 239 P C -2.363 174.813 177.300 -0.207 0.000 1.215 239 P CA -1.245 61.697 63.100 -0.262 0.000 0.780 239 P CB -0.713 30.770 31.700 -0.361 0.000 0.898 240 P HA -0.080 nan 4.420 nan 0.000 0.263 240 P C -0.464 176.744 177.300 -0.153 0.000 1.175 240 P CA 0.387 63.417 63.100 -0.116 0.000 0.761 240 P CB 0.174 31.831 31.700 -0.073 0.000 0.794 241 V N 4.977 124.788 119.914 -0.172 0.000 2.439 241 V HA 0.160 4.280 4.120 -0.001 0.000 0.271 241 V C 0.637 176.634 176.094 -0.161 0.000 1.040 241 V CA 0.802 62.940 62.300 -0.271 0.000 1.002 241 V CB -0.142 31.459 31.823 -0.371 0.000 1.000 241 V HN 0.612 nan 8.190 nan 0.000 0.477 242 Q N 3.680 123.386 119.800 -0.158 0.000 2.443 242 Q HA 0.541 4.880 4.340 -0.001 0.000 0.258 242 Q C -0.629 175.366 176.000 -0.009 0.000 0.967 242 Q CA 0.236 56.020 55.803 -0.030 0.000 0.951 242 Q CB 2.163 30.890 28.738 -0.018 0.000 1.459 242 Q HN 1.134 nan 8.270 nan 0.000 0.415 243 G N 3.130 111.981 108.800 0.084 0.000 2.465 243 G HA2 0.170 4.130 3.960 -0.001 0.000 0.681 243 G HA3 0.170 4.130 3.960 -0.001 0.000 0.681 243 G C -0.466 174.527 174.900 0.155 0.000 1.340 243 G CA 0.100 45.251 45.100 0.085 0.000 0.884 243 G HN 1.016 nan 8.290 nan 0.000 0.650 244 N N -0.590 118.176 118.700 0.110 0.000 1.210 244 N HA -0.215 4.525 4.740 -0.001 0.000 0.127 244 N C 0.266 175.822 175.510 0.076 0.000 0.844 244 N CA 2.833 55.946 53.050 0.104 0.000 0.899 244 N CB -0.629 37.925 38.487 0.113 0.000 1.086 244 N HN 1.804 nan 8.380 nan 0.000 0.588 245 K N -0.042 120.364 120.400 0.011 0.000 2.617 245 K HA 0.455 4.774 4.320 -0.001 0.000 0.293 245 K C -1.397 174.968 176.600 -0.392 0.000 1.034 245 K CA -0.791 55.375 56.287 -0.201 0.000 0.884 245 K CB 0.938 33.339 32.500 -0.165 0.000 1.541 245 K HN 0.530 nan 8.250 nan 0.000 0.409 246 K N 1.115 121.096 120.400 -0.698 0.000 2.182 246 K HA 0.522 4.842 4.320 -0.001 0.000 0.262 246 K C -0.688 175.617 176.600 -0.492 0.000 0.957 246 K CA -0.723 55.027 56.287 -0.895 0.000 0.842 246 K CB 1.443 32.810 32.500 -1.888 0.000 1.099 246 K HN 0.371 nan 8.250 nan 0.000 0.438 247 L N 1.602 122.672 121.223 -0.254 0.000 2.313 247 L HA 0.302 4.641 4.340 -0.001 0.000 0.283 247 L C 0.063 177.049 176.870 0.193 0.000 1.013 247 L CA -0.675 54.132 54.840 -0.056 0.000 0.816 247 L CB 1.918 43.929 42.059 -0.080 0.000 1.236 247 L HN 0.557 nan 8.230 nan 0.000 0.419 248 S N 1.851 117.691 115.700 0.233 0.000 2.513 248 S HA 0.165 4.634 4.470 -0.001 0.000 0.276 248 S C 0.602 175.236 174.600 0.056 0.000 1.254 248 S CA -0.756 57.545 58.200 0.170 0.000 1.053 248 S CB 0.402 63.632 63.200 0.049 0.000 0.958 248 S HN 0.726 nan 8.310 nan 0.000 0.491 249 N N 4.260 122.974 118.700 0.024 0.000 2.320 249 N HA 0.214 4.953 4.740 -0.001 0.000 0.237 249 N C 1.075 176.576 175.510 -0.016 0.000 1.129 249 N CA 0.222 53.267 53.050 -0.009 0.000 0.854 249 N CB -0.143 38.317 38.487 -0.045 0.000 1.083 249 N HN 0.490 nan 8.380 nan 0.000 0.504 250 A N 1.471 124.278 122.820 -0.021 0.000 1.892 250 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 250 A C 2.333 179.941 177.584 0.040 0.000 1.188 250 A CA 1.154 53.177 52.037 -0.022 0.000 0.631 250 A CB -0.468 18.503 19.000 -0.048 0.000 0.822 250 A HN 0.358 nan 8.150 nan 0.000 0.447 251 R N -1.060 119.493 120.500 0.089 0.000 2.081 251 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 251 R C 2.286 178.775 176.300 0.314 0.000 1.131 251 R CA 1.404 57.619 56.100 0.192 0.000 0.960 251 R CB -0.551 29.855 30.300 0.176 0.000 0.856 251 R HN 0.645 nan 8.270 nan 0.000 0.436 252 L N 1.086 122.431 121.223 0.203 0.000 2.042 252 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 252 L C 2.059 178.937 176.870 0.014 0.000 1.076 252 L CA 1.429 56.244 54.840 -0.041 0.000 0.749 252 L CB -0.175 41.626 42.059 -0.431 0.000 0.893 252 L HN 0.187 nan 8.230 nan 0.000 0.432 253 L N -0.113 121.114 121.223 0.008 0.000 2.083 253 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 253 L C 2.771 179.678 176.870 0.062 0.000 1.083 253 L CA 1.074 55.918 54.840 0.007 0.000 0.752 253 L CB -0.817 41.227 42.059 -0.026 0.000 0.899 253 L HN 0.370 nan 8.230 nan 0.000 0.433 254 A N -0.127 122.754 122.820 0.101 0.000 2.121 254 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 254 A C 2.423 180.122 177.584 0.192 0.000 1.154 254 A CA 1.430 53.540 52.037 0.121 0.000 0.679 254 A CB -0.479 18.587 19.000 0.110 0.000 0.795 254 A HN 0.526 nan 8.150 nan 0.000 0.458 255 S N -1.911 113.957 115.700 0.279 0.000 2.481 255 S HA 0.305 4.774 4.470 -0.001 0.000 0.231 255 S C 1.555 176.391 174.600 0.394 0.000 0.996 255 S CA 1.232 59.666 58.200 0.391 0.000 0.942 255 S CB -0.325 63.201 63.200 0.543 0.000 0.768 255 S HN 1.834 nan 8.310 nan 0.000 0.520 256 G N -0.189 108.748 108.800 0.229 0.000 2.194 256 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.236 256 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.236 256 G C -0.079 174.758 174.900 -0.105 0.000 0.987 256 G CA 0.075 45.255 45.100 0.133 0.000 0.635 256 G HN 0.694 nan 8.290 nan 0.000 0.520 257 Y N 2.426 122.524 120.300 -0.337 0.000 2.610 257 Y HA 0.481 5.030 4.550 -0.001 0.000 0.332 257 Y C 0.622 176.317 175.900 -0.341 0.000 1.201 257 Y CA 0.406 58.116 58.100 -0.649 0.000 1.465 257 Y CB 0.564 38.815 38.460 -0.349 0.000 1.283 257 Y HN 0.338 nan 8.280 nan 0.000 0.563 258 Q N 6.652 125.719 119.800 -1.222 0.000 2.347 258 Q HA 0.350 4.689 4.340 -0.001 0.000 0.262 258 Q C -0.974 174.397 176.000 -1.049 0.000 0.980 258 Q CA -0.683 54.616 55.803 -0.840 0.000 0.867 258 Q CB 1.376 29.801 28.738 -0.522 0.000 1.242 258 Q HN 0.686 nan 8.270 nan 0.000 0.453 259 L N 3.517 124.392 121.223 -0.581 0.000 2.499 259 L HA -0.042 4.298 4.340 -0.001 0.000 0.273 259 L C 1.363 178.040 176.870 -0.321 0.000 1.195 259 L CA 0.263 54.916 54.840 -0.310 0.000 0.882 259 L CB 0.303 42.297 42.059 -0.109 0.000 1.133 259 L HN 0.716 nan 8.230 nan 0.000 0.483 260 I N 2.496 122.880 120.570 -0.310 0.000 2.252 260 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 260 I C 0.018 175.711 176.117 -0.707 0.000 1.102 260 I CA 1.264 62.236 61.300 -0.546 0.000 1.385 260 I CB -0.030 37.564 38.000 -0.677 0.000 1.064 260 I HN 0.463 nan 8.210 nan 0.000 0.414 261 Y N 0.267 120.483 120.300 -0.141 0.000 2.805 261 Y HA 0.308 4.857 4.550 -0.001 0.000 0.339 261 Y C -1.884 173.993 175.900 -0.038 0.000 1.012 261 Y CA -2.593 55.445 58.100 -0.102 0.000 1.262 261 Y CB 0.081 38.459 38.460 -0.137 0.000 1.100 261 Y HN -0.065 nan 8.280 nan 0.000 0.559 262 P HA -0.099 nan 4.420 nan 0.000 0.220 262 P C -0.515 176.820 177.300 0.057 0.000 1.148 262 P CA 1.457 64.565 63.100 0.013 0.000 0.803 262 P CB 0.371 32.048 31.700 -0.038 0.000 0.782 263 D N -4.302 116.139 120.400 0.068 0.000 2.665 263 D HA 0.057 4.697 4.640 -0.001 0.000 0.287 263 D C 0.738 177.059 176.300 0.035 0.000 1.266 263 D CA -0.945 53.089 54.000 0.058 0.000 0.830 263 D CB -0.321 40.459 40.800 -0.033 0.000 1.356 263 D HN 0.011 nan 8.370 nan 0.000 0.437 264 Y N -0.514 119.746 120.300 -0.067 0.000 2.333 264 Y HA -0.021 4.529 4.550 -0.001 0.000 0.290 264 Y C 1.551 177.335 175.900 -0.194 0.000 1.144 264 Y CA 0.911 58.948 58.100 -0.105 0.000 1.228 264 Y CB -0.832 37.503 38.460 -0.208 0.000 0.985 264 Y HN 0.158 nan 8.280 nan 0.000 0.542 265 V N 1.133 120.362 119.914 -1.141 0.000 2.295 265 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 265 V C 2.729 178.758 176.094 -0.109 0.000 1.049 265 V CA 2.332 64.143 62.300 -0.815 0.000 1.024 265 V CB -1.036 30.392 31.823 -0.657 0.000 0.648 265 V HN 0.725 nan 8.190 nan 0.000 0.447 266 S N 0.438 116.114 115.700 -0.041 0.000 2.377 266 S HA -0.014 4.455 4.470 -0.001 0.000 0.223 266 S C 2.091 176.833 174.600 0.236 0.000 1.030 266 S CA 1.093 59.380 58.200 0.144 0.000 0.970 266 S CB -0.715 62.575 63.200 0.149 0.000 0.830 266 S HN 0.508 nan 8.310 nan 0.000 0.473 267 G N 0.400 109.306 108.800 0.176 0.000 2.414 267 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.215 267 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.215 267 G C 1.224 176.144 174.900 0.033 0.000 1.188 267 G CA 0.748 45.797 45.100 -0.086 0.000 0.783 267 G HN 0.542 nan 8.290 nan 0.000 0.537 268 Y N 1.464 121.941 120.300 0.294 0.000 2.314 268 Y HA 0.058 4.607 4.550 -0.001 0.000 0.293 268 Y C 2.993 179.087 175.900 0.324 0.000 1.129 268 Y CA 0.497 58.787 58.100 0.316 0.000 1.201 268 Y CB -0.638 38.027 38.460 0.341 0.000 0.999 268 Y HN 0.200 nan 8.280 nan 0.000 0.541 269 G N -0.102 108.984 108.800 0.477 0.000 2.476 269 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.218 269 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.218 269 G C 1.939 176.978 174.900 0.230 0.000 1.164 269 G CA 1.231 46.548 45.100 0.362 0.000 0.768 269 G HN 0.468 nan 8.290 nan 0.000 0.560 270 A N 0.037 122.967 122.820 0.182 0.000 1.969 270 A HA 0.199 4.519 4.320 -0.001 0.000 0.218 270 A C 2.420 180.069 177.584 0.107 0.000 1.169 270 A CA 1.177 53.294 52.037 0.134 0.000 0.635 270 A CB -0.250 18.832 19.000 0.137 0.000 0.810 270 A HN 0.377 nan 8.150 nan 0.000 0.445 271 L N -1.032 120.263 121.223 0.120 0.000 2.162 271 L HA -0.011 4.328 4.340 -0.001 0.000 0.205 271 L C 2.424 179.380 176.870 0.144 0.000 1.086 271 L CA 0.409 55.317 54.840 0.113 0.000 0.778 271 L CB -0.367 41.765 42.059 0.121 0.000 0.928 271 L HN 0.336 nan 8.230 nan 0.000 0.446 272 L N -0.158 121.179 121.223 0.190 0.000 2.017 272 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 272 L C 2.893 179.825 176.870 0.105 0.000 1.073 272 L CA 1.327 56.258 54.840 0.151 0.000 0.745 272 L CB -0.711 41.444 42.059 0.160 0.000 0.894 272 L HN 0.238 nan 8.230 nan 0.000 0.432 273 A N -0.168 122.715 122.820 0.105 0.000 1.940 273 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 273 A C 2.460 180.084 177.584 0.066 0.000 1.176 273 A CA 1.953 54.036 52.037 0.078 0.000 0.631 273 A CB -0.669 18.380 19.000 0.081 0.000 0.814 273 A HN 0.439 nan 8.150 nan 0.000 0.446 274 A N 0.211 123.073 122.820 0.070 0.000 1.898 274 A HA 0.008 4.328 4.320 -0.001 0.000 0.214 274 A C 2.273 179.888 177.584 0.051 0.000 1.183 274 A CA 1.588 53.660 52.037 0.057 0.000 0.622 274 A CB -0.630 18.404 19.000 0.057 0.000 0.824 274 A HN 0.795 nan 8.150 nan 0.000 0.444 275 M N -0.859 118.776 119.600 0.059 0.000 2.279 275 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 275 M C 1.457 177.784 176.300 0.046 0.000 1.062 275 M CA 1.624 56.956 55.300 0.054 0.000 1.099 275 M CB -0.455 32.184 32.600 0.066 0.000 1.394 275 M HN 0.211 nan 8.290 nan 0.000 0.426 276 R N 1.605 122.133 120.500 0.046 0.000 2.339 276 R HA 0.151 4.490 4.340 -0.001 0.000 0.199 276 R C -0.309 176.010 176.300 0.031 0.000 1.018 276 R CA 0.323 56.446 56.100 0.037 0.000 1.036 276 R CB -0.354 29.968 30.300 0.037 0.000 0.899 276 R HN 0.585 nan 8.270 nan 0.000 0.473 277 E N 0.000 120.219 120.200 0.032 0.000 2.725 277 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 277 E CA 0.000 56.416 56.400 0.027 0.000 0.976 277 E CB 0.000 29.713 29.700 0.022 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440