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 2c4k_1_F DATA FIRST_RESID 7 DATA SEQUENCE GYRVFSANST AACTELAKRI TERLGAELGK SVVYQETNGE TRVEIKESVR DATA SEQUENCE GQDIFIIQTI PRDVNTAVME LLIMAYALKT ACARNIIGVI PYFPYSKQSK DATA SEQUENCE MRKRGSIVCK LLASMLAKAG LTHIITMDLH QKEIQGFFSF PVDNLRASPF DATA SEQUENCE LLQYIQEEIP NYRNAVIVAK SPDAAKRAQS YAERLRLGLA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPPITVVGD VGGRIAIIVD DATA SEQUENCE DIIDDVESFV AAAEILKERG AYKIYVMATH GILSAEAPRL IEESSVDEVV DATA SEQUENCE VTNTVPHEVQ KLQCPKIKTV DISLILSEAI RRIHNGESMA YLFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 175.069 174.900 0.281 0.000 0.946 7 G CA 0.000 45.265 45.100 0.275 0.000 0.502 8 Y N 1.629 121.945 120.300 0.028 0.000 3.038 8 Y HA -0.118 4.432 4.550 -0.000 0.000 0.176 8 Y C -0.139 175.776 175.900 0.025 0.000 1.628 8 Y CA -0.156 57.850 58.100 -0.157 0.000 1.020 8 Y CB -1.235 37.102 38.460 -0.206 0.000 1.423 8 Y HN 0.222 nan 8.280 nan 0.000 0.418 9 R N 1.193 121.859 120.500 0.276 0.000 2.239 9 R HA 0.696 5.036 4.340 -0.000 0.000 0.332 9 R C -0.543 175.991 176.300 0.391 0.000 0.988 9 R CA -0.703 55.578 56.100 0.301 0.000 0.859 9 R CB 1.630 32.151 30.300 0.368 0.000 1.148 9 R HN 0.140 nan 8.270 nan 0.000 0.482 10 V N 4.780 124.809 119.914 0.192 0.000 2.525 10 V HA 0.636 4.756 4.120 -0.000 0.000 0.299 10 V C -1.557 174.579 176.094 0.069 0.000 1.034 10 V CA -0.702 61.727 62.300 0.215 0.000 0.863 10 V CB 1.367 33.185 31.823 -0.009 0.000 0.999 10 V HN 0.505 nan 8.190 nan 0.000 0.423 11 F N 3.502 123.481 119.950 0.048 0.000 2.561 11 F HA 0.701 5.227 4.527 -0.000 0.000 0.321 11 F C 0.543 176.353 175.800 0.017 0.000 1.065 11 F CA -0.568 57.446 58.000 0.022 0.000 0.934 11 F CB 2.346 41.357 39.000 0.018 0.000 1.215 11 F HN 0.480 nan 8.300 nan 0.000 0.471 12 S N 0.429 116.230 115.700 0.169 0.000 2.489 12 S HA 0.663 5.133 4.470 -0.000 0.000 0.291 12 S C 0.374 175.042 174.600 0.113 0.000 1.151 12 S CA -0.279 57.984 58.200 0.106 0.000 1.082 12 S CB 1.168 64.397 63.200 0.048 0.000 1.019 12 S HN 0.754 nan 8.310 nan 0.000 0.492 13 A N 4.539 127.409 122.820 0.085 0.000 2.337 13 A HA 0.280 4.600 4.320 -0.000 0.000 0.227 13 A C 0.566 178.178 177.584 0.047 0.000 1.259 13 A CA -0.279 51.795 52.037 0.062 0.000 0.870 13 A CB -0.246 18.784 19.000 0.050 0.000 0.927 13 A HN 0.755 nan 8.150 nan 0.000 0.497 14 N N 0.399 119.125 118.700 0.044 0.000 2.530 14 N HA 0.194 4.934 4.740 -0.000 0.000 0.277 14 N C 0.970 176.501 175.510 0.035 0.000 1.168 14 N CA 0.763 53.833 53.050 0.033 0.000 0.979 14 N CB 1.519 40.020 38.487 0.024 0.000 1.141 14 N HN 0.360 nan 8.380 nan 0.000 0.459 15 S N -0.810 114.910 115.700 0.034 0.000 2.599 15 S HA 0.052 4.522 4.470 -0.000 0.000 0.236 15 S C 0.680 175.300 174.600 0.032 0.000 1.077 15 S CA -0.086 58.138 58.200 0.040 0.000 0.906 15 S CB -0.121 63.108 63.200 0.049 0.000 0.804 15 S HN 0.448 nan 8.310 nan 0.000 0.497 16 T N 3.061 117.629 114.554 0.023 0.000 2.853 16 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 16 T C 0.955 175.661 174.700 0.010 0.000 0.978 16 T CA 0.359 62.468 62.100 0.015 0.000 1.152 16 T CB 1.210 70.084 68.868 0.009 0.000 0.914 16 T HN 0.461 nan 8.240 nan 0.000 0.539 17 A N 2.325 125.150 122.820 0.008 0.000 2.302 17 A HA 0.516 4.836 4.320 -0.000 0.000 0.219 17 A C 1.895 179.476 177.584 -0.004 0.000 1.243 17 A CA 0.369 52.408 52.037 0.004 0.000 0.856 17 A CB -0.303 18.701 19.000 0.006 0.000 0.893 17 A HN 0.880 nan 8.150 nan 0.000 0.491 18 A N -2.374 120.441 122.820 -0.007 0.000 2.287 18 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 18 A C 1.535 179.104 177.584 -0.024 0.000 1.228 18 A CA 0.661 52.689 52.037 -0.016 0.000 0.939 18 A CB -0.668 18.324 19.000 -0.014 0.000 0.992 18 A HN 0.489 nan 8.150 nan 0.000 0.502 19 C N 0.785 120.076 119.300 -0.016 0.000 2.546 19 C HA 0.164 4.624 4.460 -0.000 0.000 0.275 19 C C 1.501 176.483 174.990 -0.012 0.000 1.393 19 C CA 1.595 60.603 59.018 -0.016 0.000 1.703 19 C CB -1.516 26.222 27.740 -0.004 0.000 1.710 19 C HN 0.532 nan 8.230 nan 0.000 0.581 20 T N -1.041 113.505 114.554 -0.014 0.000 3.132 20 T HA 0.060 4.410 4.350 -0.000 0.000 0.274 20 T C 1.512 176.197 174.700 -0.025 0.000 1.011 20 T CA -0.085 62.007 62.100 -0.013 0.000 0.899 20 T CB 0.046 68.910 68.868 -0.006 0.000 1.089 20 T HN 0.436 nan 8.240 nan 0.000 0.543 21 E N 1.542 121.723 120.200 -0.033 0.000 2.028 21 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 21 E C 2.026 178.598 176.600 -0.047 0.000 0.988 21 E CA 0.866 57.242 56.400 -0.039 0.000 0.799 21 E CB -0.147 29.526 29.700 -0.045 0.000 0.755 21 E HN 0.337 nan 8.360 nan 0.000 0.447 22 L N 0.884 122.075 121.223 -0.055 0.000 2.083 22 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 22 L C 2.173 179.008 176.870 -0.058 0.000 1.083 22 L CA 2.227 57.030 54.840 -0.062 0.000 0.752 22 L CB -0.644 41.376 42.059 -0.065 0.000 0.899 22 L HN 0.042 nan 8.230 nan 0.000 0.433 23 A N -0.697 122.096 122.820 -0.046 0.000 1.898 23 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 23 A C 2.348 179.897 177.584 -0.058 0.000 1.181 23 A CA 1.695 53.704 52.037 -0.046 0.000 0.620 23 A CB -0.593 18.392 19.000 -0.024 0.000 0.819 23 A HN 0.414 nan 8.150 nan 0.000 0.442 24 K N -0.122 120.248 120.400 -0.050 0.000 2.044 24 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 24 K C 2.195 178.761 176.600 -0.056 0.000 1.049 24 K CA 1.941 58.198 56.287 -0.051 0.000 0.927 24 K CB -0.250 32.227 32.500 -0.039 0.000 0.713 24 K HN 0.439 nan 8.250 nan 0.000 0.443 25 R N -0.216 120.250 120.500 -0.055 0.000 2.066 25 R HA -0.001 4.338 4.340 -0.000 0.000 0.232 25 R C 2.330 178.589 176.300 -0.068 0.000 1.131 25 R CA 1.775 57.842 56.100 -0.055 0.000 0.955 25 R CB -0.361 29.906 30.300 -0.056 0.000 0.851 25 R HN 0.195 nan 8.270 nan 0.000 0.432 26 I N 0.329 120.849 120.570 -0.084 0.000 2.118 26 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 26 I C 2.456 178.498 176.117 -0.125 0.000 1.070 26 I CA 2.090 63.324 61.300 -0.110 0.000 1.327 26 I CB -0.659 37.264 38.000 -0.128 0.000 1.034 26 I HN 0.419 nan 8.210 nan 0.000 0.405 27 T N -1.379 113.101 114.554 -0.124 0.000 2.803 27 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 27 T C 1.638 176.287 174.700 -0.084 0.000 1.052 27 T CA 1.193 63.215 62.100 -0.129 0.000 1.136 27 T CB -0.450 68.347 68.868 -0.118 0.000 0.864 27 T HN 0.352 nan 8.240 nan 0.000 0.467 28 E N 2.103 122.264 120.200 -0.064 0.000 2.058 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 28 E C 2.433 179.014 176.600 -0.033 0.000 0.997 28 E CA 1.242 57.617 56.400 -0.041 0.000 0.801 28 E CB -0.379 29.301 29.700 -0.034 0.000 0.746 28 E HN 0.680 nan 8.360 nan 0.000 0.450 29 R N 0.218 120.692 120.500 -0.043 0.000 2.189 29 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 29 R C 1.865 178.150 176.300 -0.025 0.000 1.074 29 R CA 0.448 56.529 56.100 -0.031 0.000 0.991 29 R CB -0.022 30.256 30.300 -0.038 0.000 0.883 29 R HN 0.083 nan 8.270 nan 0.000 0.457 30 L N -0.028 121.166 121.223 -0.048 0.000 2.592 30 L HA 0.197 4.536 4.340 -0.000 0.000 0.227 30 L C 1.372 178.300 176.870 0.096 0.000 1.127 30 L CA 1.057 55.895 54.840 -0.004 0.000 0.884 30 L CB -0.681 41.251 42.059 -0.211 0.000 1.065 30 L HN 0.479 nan 8.230 nan 0.000 0.457 31 G N 0.154 108.975 108.800 0.035 0.000 2.205 31 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.269 31 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.269 31 G C 0.748 175.673 174.900 0.040 0.000 0.977 31 G CA 0.670 45.792 45.100 0.036 0.000 0.652 31 G HN 0.624 nan 8.290 nan 0.000 0.539 32 A N -0.504 122.340 122.820 0.040 0.000 2.296 32 A HA 0.719 5.039 4.320 -0.000 0.000 0.264 32 A C 0.290 177.852 177.584 -0.036 0.000 1.097 32 A CA 0.531 52.584 52.037 0.027 0.000 0.811 32 A CB 0.563 19.539 19.000 -0.041 0.000 1.072 32 A HN 0.555 nan 8.150 nan 0.000 0.495 33 E N 0.030 120.200 120.200 -0.050 0.000 2.222 33 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 33 E C -0.974 175.542 176.600 -0.140 0.000 0.884 33 E CA -0.543 55.809 56.400 -0.080 0.000 0.764 33 E CB 1.182 30.845 29.700 -0.061 0.000 1.169 33 E HN 0.605 nan 8.360 nan 0.000 0.413 34 L N 2.290 123.419 121.223 -0.158 0.000 2.506 34 L HA 0.146 4.486 4.340 -0.000 0.000 0.281 34 L C 1.019 177.659 176.870 -0.382 0.000 1.228 34 L CA 0.251 54.946 54.840 -0.242 0.000 0.850 34 L CB 0.267 42.223 42.059 -0.172 0.000 1.110 34 L HN 0.645 nan 8.230 nan 0.000 0.496 35 G N 2.354 110.683 108.800 -0.785 0.000 2.442 35 G HA2 0.180 4.140 3.960 -0.000 0.000 0.249 35 G HA3 0.180 4.140 3.960 -0.000 0.000 0.249 35 G C -0.391 174.151 174.900 -0.595 0.000 1.263 35 G CA -0.718 43.640 45.100 -1.236 0.000 0.846 35 G HN 0.581 nan 8.290 nan 0.000 0.555 36 K N 0.505 120.760 120.400 -0.242 0.000 2.322 36 K HA 0.403 4.722 4.320 -0.000 0.000 0.283 36 K C -0.511 176.149 176.600 0.100 0.000 1.042 36 K CA -0.307 55.955 56.287 -0.043 0.000 0.958 36 K CB 0.955 33.450 32.500 -0.010 0.000 0.984 36 K HN 0.771 nan 8.250 nan 0.000 0.473 37 S N -0.298 115.454 115.700 0.086 0.000 2.546 37 S HA 0.137 4.607 4.470 -0.000 0.000 0.303 37 S C -0.403 174.220 174.600 0.037 0.000 1.067 37 S CA -1.081 57.186 58.200 0.112 0.000 0.944 37 S CB -0.113 63.248 63.200 0.269 0.000 1.155 37 S HN 0.590 nan 8.310 nan 0.000 0.449 38 V N 0.749 120.640 119.914 -0.038 0.000 2.614 38 V HA 0.809 4.928 4.120 -0.000 0.000 0.291 38 V C -0.032 175.966 176.094 -0.160 0.000 1.049 38 V CA -0.465 61.780 62.300 -0.091 0.000 1.038 38 V CB 1.136 32.862 31.823 -0.161 0.000 0.980 38 V HN 0.840 nan 8.190 nan 0.000 0.481 39 V N 6.378 126.265 119.914 -0.046 0.000 2.276 39 V HA 0.377 4.497 4.120 -0.000 0.000 0.268 39 V C -0.076 176.080 176.094 0.103 0.000 1.032 39 V CA -0.491 61.800 62.300 -0.015 0.000 0.810 39 V CB -0.664 31.176 31.823 0.028 0.000 1.060 39 V HN 0.879 nan 8.190 nan 0.000 0.446 40 Y N 1.656 121.971 120.300 0.025 0.000 2.158 40 Y HA 0.343 4.892 4.550 -0.000 0.000 0.365 40 Y C 0.921 176.831 175.900 0.017 0.000 1.301 40 Y CA -0.646 57.466 58.100 0.020 0.000 1.735 40 Y CB 0.634 39.105 38.460 0.018 0.000 1.509 40 Y HN 0.347 nan 8.280 nan 0.000 0.657 41 Q N 1.126 121.046 119.800 0.201 0.000 2.269 41 Q HA 0.159 4.499 4.340 -0.000 0.000 0.263 41 Q C -1.071 174.970 176.000 0.067 0.000 0.983 41 Q CA -0.552 55.316 55.803 0.108 0.000 0.777 41 Q CB 2.222 30.999 28.738 0.065 0.000 1.273 41 Q HN 0.635 nan 8.270 nan 0.000 0.440 42 E N 0.769 121.009 120.200 0.067 0.000 2.410 42 E HA 0.018 4.368 4.350 -0.000 0.000 0.255 42 E C 1.132 177.739 176.600 0.012 0.000 1.194 42 E CA 0.374 56.793 56.400 0.031 0.000 0.955 42 E CB 0.804 30.528 29.700 0.040 0.000 0.988 42 E HN 0.695 nan 8.360 nan 0.000 0.461 43 T N -1.146 113.406 114.554 -0.002 0.000 2.833 43 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 43 T C 1.109 175.810 174.700 0.003 0.000 1.054 43 T CA 1.335 63.432 62.100 -0.005 0.000 1.135 43 T CB -0.207 68.654 68.868 -0.011 0.000 0.869 43 T HN 0.408 nan 8.240 nan 0.000 0.466 44 N N 1.775 120.479 118.700 0.007 0.000 2.521 44 N HA 0.214 4.954 4.740 -0.000 0.000 0.188 44 N C 1.566 177.083 175.510 0.012 0.000 1.146 44 N CA 0.905 53.960 53.050 0.009 0.000 0.893 44 N CB -0.496 37.997 38.487 0.010 0.000 0.975 44 N HN 0.673 nan 8.380 nan 0.000 0.451 45 G N -0.529 108.281 108.800 0.016 0.000 2.259 45 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 45 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 45 G C -0.311 174.605 174.900 0.027 0.000 1.001 45 G CA -0.040 45.072 45.100 0.020 0.000 0.627 45 G HN 0.450 nan 8.290 nan 0.000 0.501 46 E N 1.670 121.887 120.200 0.029 0.000 2.481 46 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 46 E C 0.223 176.853 176.600 0.051 0.000 0.992 46 E CA 0.871 57.291 56.400 0.034 0.000 0.938 46 E CB 0.374 30.095 29.700 0.034 0.000 0.933 46 E HN 0.251 nan 8.360 nan 0.000 0.453 47 T N 3.468 118.050 114.554 0.046 0.000 2.909 47 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 47 T C 0.150 174.888 174.700 0.063 0.000 1.005 47 T CA -0.394 61.740 62.100 0.057 0.000 1.084 47 T CB 0.699 69.591 68.868 0.039 0.000 0.975 47 T HN 0.292 nan 8.240 nan 0.000 0.509 48 R N 1.048 121.594 120.500 0.077 0.000 2.673 48 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 48 R C -1.682 174.570 176.300 -0.080 0.000 0.991 48 R CA -0.772 55.348 56.100 0.033 0.000 0.896 48 R CB 2.270 32.647 30.300 0.127 0.000 1.201 48 R HN 0.364 nan 8.270 nan 0.000 0.457 49 V N 1.747 121.594 119.914 -0.112 0.000 2.709 49 V HA 0.402 4.522 4.120 -0.000 0.000 0.308 49 V C -0.560 175.431 176.094 -0.172 0.000 1.062 49 V CA -0.768 61.447 62.300 -0.142 0.000 0.901 49 V CB 2.156 33.942 31.823 -0.062 0.000 1.003 49 V HN 0.655 nan 8.190 nan 0.000 0.425 50 E N 3.211 123.287 120.200 -0.208 0.000 2.241 50 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 50 E C -1.634 174.920 176.600 -0.076 0.000 0.882 50 E CA -0.734 55.572 56.400 -0.157 0.000 0.769 50 E CB 2.137 31.704 29.700 -0.222 0.000 1.185 50 E HN 0.545 nan 8.360 nan 0.000 0.415 51 I N 4.463 125.004 120.570 -0.050 0.000 2.337 51 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 51 I C 1.267 177.411 176.117 0.046 0.000 1.046 51 I CA 0.010 61.315 61.300 0.008 0.000 1.324 51 I CB 0.673 38.622 38.000 -0.085 0.000 1.409 51 I HN 0.102 nan 8.210 nan 0.000 0.494 52 K N 6.694 127.155 120.400 0.101 0.000 2.520 52 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 52 K C -0.105 176.546 176.600 0.085 0.000 1.035 52 K CA 0.107 56.437 56.287 0.071 0.000 1.188 52 K CB -0.321 32.212 32.500 0.056 0.000 0.894 52 K HN 0.785 nan 8.250 nan 0.000 0.497 53 E N -1.852 118.419 120.200 0.119 0.000 2.407 53 E HA 0.227 4.577 4.350 -0.000 0.000 0.279 53 E C -1.250 175.409 176.600 0.098 0.000 1.012 53 E CA -0.743 55.724 56.400 0.112 0.000 0.800 53 E CB 0.981 30.764 29.700 0.138 0.000 1.276 53 E HN -0.180 nan 8.360 nan 0.000 0.452 54 S N 0.344 116.086 115.700 0.070 0.000 2.564 54 S HA 0.200 4.669 4.470 -0.000 0.000 0.278 54 S C 0.201 174.836 174.600 0.057 0.000 1.333 54 S CA -0.292 57.935 58.200 0.044 0.000 1.048 54 S CB 1.003 64.222 63.200 0.032 0.000 0.900 54 S HN 0.431 nan 8.310 nan 0.000 0.505 55 V N 4.910 124.835 119.914 0.019 0.000 3.562 55 V HA 0.228 4.348 4.120 -0.000 0.000 0.270 55 V C 0.599 176.691 176.094 -0.003 0.000 1.418 55 V CA -0.202 62.103 62.300 0.009 0.000 1.033 55 V CB -0.041 31.747 31.823 -0.057 0.000 0.820 55 V HN 0.745 nan 8.190 nan 0.000 0.441 56 R N 1.767 122.261 120.500 -0.010 0.000 4.082 56 R HA -0.139 4.201 4.340 -0.000 0.000 0.210 56 R C 1.446 177.742 176.300 -0.007 0.000 0.488 56 R CA 1.146 57.238 56.100 -0.014 0.000 0.946 56 R CB -1.248 29.048 30.300 -0.007 0.000 0.976 56 R HN 0.714 nan 8.270 nan 0.000 0.301 57 G N 1.898 110.688 108.800 -0.018 0.000 2.179 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 57 G C 0.174 175.070 174.900 -0.007 0.000 0.977 57 G CA 0.234 45.325 45.100 -0.015 0.000 0.641 57 G HN 0.584 nan 8.290 nan 0.000 0.533 58 Q N 0.197 119.998 119.800 0.001 0.000 2.193 58 Q HA 0.423 4.763 4.340 -0.000 0.000 0.246 58 Q C -0.944 175.058 176.000 0.002 0.000 0.959 58 Q CA -0.750 55.069 55.803 0.026 0.000 0.904 58 Q CB 1.056 29.834 28.738 0.068 0.000 1.238 58 Q HN 0.296 nan 8.270 nan 0.000 0.469 59 D N 1.932 122.347 120.400 0.025 0.000 2.313 59 D HA 0.295 4.935 4.640 -0.000 0.000 0.239 59 D C -0.359 175.903 176.300 -0.063 0.000 1.142 59 D CA -0.048 53.923 54.000 -0.048 0.000 0.847 59 D CB 0.927 41.706 40.800 -0.035 0.000 1.082 59 D HN 0.233 nan 8.370 nan 0.000 0.480 60 I N 2.047 122.511 120.570 -0.178 0.000 2.441 60 I HA 0.373 4.542 4.170 -0.000 0.000 0.295 60 I C -0.222 175.740 176.117 -0.259 0.000 0.994 60 I CA -0.822 60.422 61.300 -0.094 0.000 1.144 60 I CB 0.881 38.822 38.000 -0.098 0.000 1.314 60 I HN 0.119 nan 8.210 nan 0.000 0.445 61 F N 5.492 125.507 119.950 0.109 0.000 2.402 61 F HA 0.521 5.048 4.527 -0.000 0.000 0.355 61 F C 0.492 176.351 175.800 0.098 0.000 1.123 61 F CA -0.455 57.586 58.000 0.068 0.000 1.021 61 F CB 1.285 40.299 39.000 0.024 0.000 1.160 61 F HN 0.182 nan 8.300 nan 0.000 0.451 62 I N 4.588 125.275 120.570 0.195 0.000 2.499 62 I HA 0.384 4.554 4.170 -0.000 0.000 0.296 62 I C -0.259 175.945 176.117 0.144 0.000 0.992 62 I CA -0.587 60.808 61.300 0.158 0.000 1.297 62 I CB 1.415 39.460 38.000 0.075 0.000 1.410 62 I HN 0.410 nan 8.210 nan 0.000 0.507 63 I N 5.187 125.829 120.570 0.119 0.000 2.433 63 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 63 I C -0.590 175.565 176.117 0.064 0.000 1.001 63 I CA -0.703 60.643 61.300 0.077 0.000 1.119 63 I CB 1.586 39.612 38.000 0.043 0.000 1.289 63 I HN 0.436 nan 8.210 nan 0.000 0.438 64 Q N 4.535 124.370 119.800 0.059 0.000 2.285 64 Q HA 0.436 4.776 4.340 -0.000 0.000 0.269 64 Q C -0.780 175.249 176.000 0.048 0.000 1.030 64 Q CA -0.533 55.300 55.803 0.050 0.000 0.788 64 Q CB 2.797 31.564 28.738 0.049 0.000 1.266 64 Q HN 0.820 nan 8.270 nan 0.000 0.438 65 T N -0.711 113.866 114.554 0.038 0.000 2.925 65 T HA 0.790 5.140 4.350 -0.000 0.000 0.285 65 T C 0.324 175.051 174.700 0.046 0.000 1.021 65 T CA -0.858 61.270 62.100 0.047 0.000 1.042 65 T CB 1.053 69.933 68.868 0.020 0.000 1.037 65 T HN 0.497 nan 8.240 nan 0.000 0.481 66 I N -0.156 120.460 120.570 0.077 0.000 2.355 66 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 66 I C -2.832 173.315 176.117 0.050 0.000 0.999 66 I CA -2.439 58.900 61.300 0.064 0.000 1.163 66 I CB 1.741 39.787 38.000 0.077 0.000 1.316 66 I HN 0.374 nan 8.210 nan 0.000 0.454 67 P HA 0.384 nan 4.420 nan 0.000 0.195 67 P C 0.007 177.309 177.300 0.002 0.000 1.887 67 P CA -0.429 62.675 63.100 0.007 0.000 1.161 67 P CB 1.289 32.990 31.700 0.002 0.000 1.759 68 R N 1.321 121.820 120.500 -0.002 0.000 1.234 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.032 68 R C -0.033 176.261 176.300 -0.011 0.000 0.957 68 R CA 2.183 58.276 56.100 -0.011 0.000 1.983 68 R CB -2.618 27.677 30.300 -0.009 0.000 0.180 68 R HN 0.379 nan 8.270 nan 0.000 0.729 69 D N 1.588 121.988 120.400 -0.001 0.000 2.545 69 D HA 0.119 4.759 4.640 -0.000 0.000 0.227 69 D C 1.213 177.519 176.300 0.009 0.000 1.150 69 D CA 0.769 54.772 54.000 0.005 0.000 1.046 69 D CB 0.430 41.237 40.800 0.011 0.000 1.098 69 D HN 0.233 nan 8.370 nan 0.000 0.502 70 V N 4.441 124.354 119.914 -0.003 0.000 2.379 70 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 70 V C 1.772 177.894 176.094 0.048 0.000 1.044 70 V CA 1.315 63.611 62.300 -0.006 0.000 1.036 70 V CB -0.206 31.559 31.823 -0.096 0.000 0.664 70 V HN 0.425 nan 8.190 nan 0.000 0.453 71 N N 0.275 119.021 118.700 0.076 0.000 2.132 71 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 71 N C 1.791 177.332 175.510 0.051 0.000 1.015 71 N CA 2.196 55.304 53.050 0.096 0.000 0.864 71 N CB -0.667 37.870 38.487 0.083 0.000 1.006 71 N HN 0.526 nan 8.380 nan 0.000 0.430 72 T N 0.380 114.956 114.554 0.036 0.000 2.937 72 T HA 0.130 4.480 4.350 -0.000 0.000 0.260 72 T C 1.930 176.646 174.700 0.026 0.000 1.051 72 T CA 0.847 62.964 62.100 0.028 0.000 1.141 72 T CB -0.194 68.690 68.868 0.026 0.000 0.879 72 T HN 0.314 nan 8.240 nan 0.000 0.459 73 A N 1.498 124.333 122.820 0.024 0.000 1.978 73 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 73 A C 2.577 180.171 177.584 0.016 0.000 1.170 73 A CA 1.882 53.931 52.037 0.020 0.000 0.636 73 A CB -0.954 18.054 19.000 0.014 0.000 0.810 73 A HN 0.493 nan 8.150 nan 0.000 0.448 74 V N -3.116 116.808 119.914 0.018 0.000 2.649 74 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 74 V C 2.111 178.209 176.094 0.006 0.000 1.054 74 V CA 1.756 64.060 62.300 0.006 0.000 1.073 74 V CB -0.582 31.244 31.823 0.005 0.000 0.699 74 V HN 0.401 nan 8.190 nan 0.000 0.463 75 M N 0.373 119.978 119.600 0.008 0.000 2.123 75 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 75 M C 2.248 178.555 176.300 0.012 0.000 1.069 75 M CA 1.894 57.195 55.300 0.003 0.000 1.133 75 M CB -1.282 31.320 32.600 0.002 0.000 1.356 75 M HN 0.482 nan 8.290 nan 0.000 0.415 76 E N 0.484 120.696 120.200 0.019 0.000 2.108 76 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 76 E C 1.954 178.569 176.600 0.025 0.000 1.022 76 E CA 1.456 57.869 56.400 0.023 0.000 0.823 76 E CB -0.312 29.404 29.700 0.027 0.000 0.744 76 E HN 0.206 nan 8.360 nan 0.000 0.456 77 L N 0.853 122.092 121.223 0.027 0.000 1.973 77 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 77 L C 2.152 179.044 176.870 0.037 0.000 1.073 77 L CA 1.539 56.400 54.840 0.035 0.000 0.746 77 L CB -0.743 41.341 42.059 0.041 0.000 0.891 77 L HN 0.126 nan 8.230 nan 0.000 0.433 78 L N -0.757 120.486 121.223 0.034 0.000 1.990 78 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 78 L C 2.585 179.486 176.870 0.051 0.000 1.072 78 L CA 1.938 56.799 54.840 0.035 0.000 0.755 78 L CB -0.583 41.476 42.059 -0.000 0.000 0.889 78 L HN 0.300 nan 8.230 nan 0.000 0.432 79 I N -0.911 119.682 120.570 0.038 0.000 2.194 79 I HA -0.392 3.778 4.170 -0.000 0.000 0.246 79 I C 2.645 178.801 176.117 0.065 0.000 1.093 79 I CA 1.714 63.052 61.300 0.063 0.000 1.355 79 I CB -0.176 37.845 38.000 0.035 0.000 1.046 79 I HN 0.386 nan 8.210 nan 0.000 0.413 80 M N 0.428 120.044 119.600 0.025 0.000 2.117 80 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 80 M C 2.413 178.693 176.300 -0.033 0.000 1.065 80 M CA 2.114 57.405 55.300 -0.016 0.000 1.114 80 M CB -0.113 32.476 32.600 -0.019 0.000 1.361 80 M HN 0.259 nan 8.290 nan 0.000 0.408 81 A N -0.461 122.362 122.820 0.005 0.000 1.865 81 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 81 A C 1.962 179.559 177.584 0.022 0.000 1.191 81 A CA 1.806 53.841 52.037 -0.004 0.000 0.623 81 A CB -1.455 17.563 19.000 0.029 0.000 0.826 81 A HN 0.705 nan 8.150 nan 0.000 0.444 82 Y N 0.550 120.818 120.300 -0.054 0.000 2.207 82 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 82 Y C 2.671 178.535 175.900 -0.059 0.000 1.156 82 Y CA 1.029 59.101 58.100 -0.047 0.000 1.182 82 Y CB -0.497 37.945 38.460 -0.030 0.000 0.979 82 Y HN 0.314 nan 8.280 nan 0.000 0.521 83 A N -0.485 122.305 122.820 -0.049 0.000 1.968 83 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 83 A C 2.244 179.724 177.584 -0.174 0.000 1.169 83 A CA 1.489 53.448 52.037 -0.130 0.000 0.638 83 A CB -0.917 18.036 19.000 -0.078 0.000 0.812 83 A HN 0.509 nan 8.150 nan 0.000 0.446 84 L N -0.814 120.303 121.223 -0.176 0.000 2.109 84 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 84 L C 2.529 179.294 176.870 -0.175 0.000 1.086 84 L CA 1.641 56.358 54.840 -0.205 0.000 0.760 84 L CB -0.309 41.603 42.059 -0.245 0.000 0.910 84 L HN 0.459 nan 8.230 nan 0.000 0.437 85 K N 0.025 120.321 120.400 -0.172 0.000 2.057 85 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 85 K C 1.924 178.403 176.600 -0.202 0.000 1.049 85 K CA 1.912 58.098 56.287 -0.168 0.000 0.931 85 K CB -0.060 32.348 32.500 -0.153 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.440 86 T N 0.428 114.815 114.554 -0.279 0.000 2.821 86 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 86 T C 1.804 176.410 174.700 -0.157 0.000 1.046 86 T CA 1.139 63.090 62.100 -0.247 0.000 1.139 86 T CB -0.264 68.427 68.868 -0.295 0.000 0.871 86 T HN 0.376 nan 8.240 nan 0.000 0.454 87 A N 0.156 122.888 122.820 -0.146 0.000 2.239 87 A HA 0.249 4.569 4.320 -0.000 0.000 0.209 87 A C 1.395 178.925 177.584 -0.090 0.000 1.171 87 A CA 0.250 52.222 52.037 -0.108 0.000 0.768 87 A CB -1.054 17.878 19.000 -0.115 0.000 0.790 87 A HN 0.656 nan 8.150 nan 0.000 0.478 88 C N -1.936 117.305 119.300 -0.099 0.000 4.657 88 C HA -0.049 4.411 4.460 -0.000 0.000 0.299 88 C C 1.097 176.043 174.990 -0.072 0.000 1.259 88 C CA -0.749 58.222 59.018 -0.078 0.000 2.148 88 C CB -3.177 24.529 27.740 -0.058 0.000 1.207 88 C HN 1.174 nan 8.230 nan 0.000 0.764 89 A N 0.348 123.113 122.820 -0.092 0.000 2.488 89 A HA 0.453 4.773 4.320 -0.000 0.000 0.249 89 A C 1.354 178.891 177.584 -0.078 0.000 1.083 89 A CA 0.666 52.649 52.037 -0.090 0.000 0.768 89 A CB 0.323 19.249 19.000 -0.123 0.000 1.017 89 A HN 0.713 nan 8.150 nan 0.000 0.496 90 R N 2.304 122.766 120.500 -0.063 0.000 2.064 90 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 90 R C -0.080 176.173 176.300 -0.078 0.000 1.144 90 R CA 1.462 57.526 56.100 -0.059 0.000 0.932 90 R CB -0.118 30.155 30.300 -0.046 0.000 0.833 90 R HN 0.893 nan 8.270 nan 0.000 0.429 91 N N 0.235 118.877 118.700 -0.098 0.000 2.342 91 N HA 0.298 5.038 4.740 -0.000 0.000 0.293 91 N C -1.261 174.143 175.510 -0.177 0.000 1.026 91 N CA -0.421 52.551 53.050 -0.130 0.000 0.857 91 N CB 2.130 40.537 38.487 -0.134 0.000 1.256 91 N HN 0.096 nan 8.380 nan 0.000 0.484 92 I N 3.497 123.962 120.570 -0.174 0.000 2.354 92 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 92 I C -0.763 175.236 176.117 -0.197 0.000 1.007 92 I CA -0.592 60.595 61.300 -0.188 0.000 1.167 92 I CB 0.875 38.783 38.000 -0.152 0.000 1.320 92 I HN 0.299 nan 8.210 nan 0.000 0.458 93 I N 5.552 125.981 120.570 -0.236 0.000 2.339 93 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 93 I C 0.772 176.856 176.117 -0.056 0.000 0.994 93 I CA -0.060 61.139 61.300 -0.167 0.000 1.191 93 I CB 1.656 39.509 38.000 -0.245 0.000 1.343 93 I HN 0.550 nan 8.210 nan 0.000 0.458 94 G N 5.952 114.710 108.800 -0.071 0.000 2.327 94 G HA2 0.499 4.459 3.960 -0.000 0.000 0.302 94 G HA3 0.499 4.459 3.960 -0.000 0.000 0.302 94 G C -0.481 174.440 174.900 0.035 0.000 1.113 94 G CA -0.327 44.782 45.100 0.014 0.000 0.921 94 G HN 0.380 nan 8.290 nan 0.000 0.425 95 V N 4.391 124.355 119.914 0.084 0.000 2.320 95 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 95 V C -0.258 175.882 176.094 0.076 0.000 1.048 95 V CA -0.408 61.933 62.300 0.070 0.000 0.865 95 V CB 0.462 32.327 31.823 0.069 0.000 1.043 95 V HN 0.604 nan 8.190 nan 0.000 0.474 96 I N 7.523 128.149 120.570 0.092 0.000 2.555 96 I HA 0.329 4.498 4.170 -0.000 0.000 0.275 96 I C -1.755 174.445 176.117 0.137 0.000 1.082 96 I CA -1.596 59.783 61.300 0.130 0.000 1.167 96 I CB 1.478 39.618 38.000 0.233 0.000 1.312 96 I HN 0.343 nan 8.210 nan 0.000 0.493 97 P HA -0.212 nan 4.420 nan 0.000 0.212 97 P C 0.030 177.516 177.300 0.310 0.000 1.178 97 P CA 1.269 64.475 63.100 0.176 0.000 0.915 97 P CB 0.029 31.808 31.700 0.133 0.000 0.788 98 Y N 0.311 120.698 120.300 0.144 0.000 2.404 98 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 98 Y C -0.632 175.279 175.900 0.019 0.000 0.995 98 Y CA -1.874 56.194 58.100 -0.053 0.000 1.201 98 Y CB -0.582 37.840 38.460 -0.063 0.000 1.151 98 Y HN -0.198 nan 8.280 nan 0.000 0.517 99 F N 10.465 130.067 119.950 -0.580 0.000 2.444 99 F HA 0.403 4.930 4.527 -0.000 0.000 0.360 99 F C -1.969 173.307 175.800 -0.874 0.000 1.106 99 F CA -2.279 55.429 58.000 -0.485 0.000 1.170 99 F CB 0.558 39.468 39.000 -0.150 0.000 1.113 99 F HN 0.459 nan 8.300 nan 0.000 0.521 100 P HA 0.029 nan 4.420 nan 0.000 0.274 100 P C -0.650 176.422 177.300 -0.379 0.000 1.246 100 P CA 0.209 62.861 63.100 -0.746 0.000 0.795 100 P CB 0.538 31.985 31.700 -0.422 0.000 1.006 101 Y N -1.445 118.711 120.300 -0.240 0.000 4.705 101 Y HA -0.296 4.254 4.550 -0.000 0.000 0.226 101 Y C 1.975 177.880 175.900 0.009 0.000 1.039 101 Y CA 1.345 59.389 58.100 -0.093 0.000 1.968 101 Y CB -2.874 35.526 38.460 -0.100 0.000 1.614 101 Y HN 0.425 nan 8.280 nan 0.000 0.619 102 S N -1.239 114.515 115.700 0.089 0.000 2.453 102 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 102 S C 1.670 176.356 174.600 0.143 0.000 1.005 102 S CA 1.144 59.474 58.200 0.216 0.000 0.949 102 S CB -0.048 63.275 63.200 0.205 0.000 0.774 102 S HN 0.512 nan 8.310 nan 0.000 0.510 103 K N 1.503 121.905 120.400 0.004 0.000 2.288 103 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 103 K C 1.302 177.952 176.600 0.083 0.000 1.048 103 K CA 0.691 56.917 56.287 -0.101 0.000 0.956 103 K CB -0.120 32.296 32.500 -0.140 0.000 0.746 103 K HN 0.521 nan 8.250 nan 0.000 0.461 104 Q N 0.519 120.405 119.800 0.143 0.000 2.639 104 Q HA 0.059 4.399 4.340 -0.000 0.000 0.301 104 Q C 0.433 176.560 176.000 0.211 0.000 1.029 104 Q CA 0.164 56.069 55.803 0.170 0.000 0.936 104 Q CB 0.311 29.171 28.738 0.203 0.000 1.354 104 Q HN 0.291 nan 8.270 nan 0.000 0.417 105 S N -1.158 114.702 115.700 0.266 0.000 2.499 105 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 105 S C 0.686 175.469 174.600 0.304 0.000 1.050 105 S CA -0.239 58.198 58.200 0.395 0.000 0.928 105 S CB 0.385 63.854 63.200 0.449 0.000 0.803 105 S HN 0.180 nan 8.310 nan 0.000 0.506 106 K N 0.755 121.283 120.400 0.213 0.000 2.118 106 K HA 0.410 4.730 4.320 -0.000 0.000 0.240 106 K C -0.462 176.192 176.600 0.089 0.000 1.035 106 K CA -0.374 55.996 56.287 0.140 0.000 0.899 106 K CB 0.385 32.956 32.500 0.117 0.000 1.085 106 K HN 0.242 nan 8.250 nan 0.000 0.498 107 M N 1.891 121.523 119.600 0.054 0.000 2.129 107 M HA 0.165 4.644 4.480 -0.000 0.000 0.348 107 M C 0.378 176.699 176.300 0.034 0.000 1.116 107 M CA -0.477 54.841 55.300 0.030 0.000 1.022 107 M CB 0.851 33.454 32.600 0.005 0.000 1.599 107 M HN 0.454 nan 8.290 nan 0.000 0.449 108 R N 3.543 124.064 120.500 0.035 0.000 2.027 108 R HA 0.222 4.562 4.340 -0.000 0.000 0.191 108 R C 0.769 177.082 176.300 0.022 0.000 1.221 108 R CA 0.936 57.056 56.100 0.033 0.000 1.133 108 R CB -0.884 29.437 30.300 0.035 0.000 0.770 108 R HN 0.526 nan 8.270 nan 0.000 0.515 109 K N 0.300 120.710 120.400 0.018 0.000 4.085 109 K HA 0.266 4.585 4.320 -0.000 0.000 0.195 109 K C 1.722 178.325 176.600 0.006 0.000 1.134 109 K CA 0.005 56.299 56.287 0.012 0.000 1.809 109 K CB -0.209 32.298 32.500 0.012 0.000 2.561 109 K HN -0.023 nan 8.250 nan 0.000 0.604 110 R N 0.699 121.201 120.500 0.003 0.000 2.319 110 R HA 0.114 4.454 4.340 -0.000 0.000 0.204 110 R C 0.910 177.207 176.300 -0.005 0.000 0.954 110 R CA 0.167 56.266 56.100 -0.002 0.000 1.066 110 R CB -0.464 29.834 30.300 -0.003 0.000 0.991 110 R HN 0.536 nan 8.270 nan 0.000 0.486 111 G N -0.167 108.633 108.800 -0.000 0.000 2.466 111 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.204 111 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.204 111 G C -0.358 174.534 174.900 -0.013 0.000 1.600 111 G CA 0.376 45.475 45.100 -0.002 0.000 1.038 111 G HN 0.389 nan 8.290 nan 0.000 0.515 112 S N -2.273 113.419 115.700 -0.013 0.000 2.567 112 S HA 0.416 4.885 4.470 -0.000 0.000 0.270 112 S C -0.611 173.969 174.600 -0.032 0.000 1.152 112 S CA -0.803 57.376 58.200 -0.035 0.000 0.835 112 S CB 1.259 64.427 63.200 -0.054 0.000 1.115 112 S HN 0.535 nan 8.310 nan 0.000 0.459 113 I N 3.245 123.772 120.570 -0.071 0.000 2.382 113 I HA 0.070 4.240 4.170 -0.000 0.000 0.297 113 I C 1.719 177.774 176.117 -0.104 0.000 1.172 113 I CA -0.362 60.887 61.300 -0.086 0.000 1.825 113 I CB 0.266 38.142 38.000 -0.208 0.000 1.509 113 I HN 0.703 nan 8.210 nan 0.000 0.842 114 V N 1.753 121.643 119.914 -0.041 0.000 3.078 114 V HA -0.204 3.915 4.120 -0.000 0.000 0.265 114 V C 2.022 178.078 176.094 -0.064 0.000 1.122 114 V CA 1.490 63.734 62.300 -0.095 0.000 1.141 114 V CB -0.344 31.393 31.823 -0.143 0.000 0.735 114 V HN 0.892 nan 8.190 nan 0.000 0.498 115 C N 0.555 119.900 119.300 0.074 0.000 2.435 115 C HA -0.020 4.439 4.460 -0.000 0.000 0.279 115 C C 2.685 177.761 174.990 0.142 0.000 1.321 115 C CA 1.527 60.689 59.018 0.240 0.000 1.752 115 C CB -0.781 27.242 27.740 0.472 0.000 1.959 115 C HN 0.810 nan 8.230 nan 0.000 0.500 116 K N 0.621 120.926 120.400 -0.158 0.000 2.044 116 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 116 K C 1.865 178.324 176.600 -0.235 0.000 1.049 116 K CA 1.513 57.575 56.287 -0.374 0.000 0.945 116 K CB -0.846 31.229 32.500 -0.709 0.000 0.724 116 K HN 0.347 nan 8.250 nan 0.000 0.440 117 L N 0.908 122.012 121.223 -0.198 0.000 1.997 117 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 117 L C 2.072 178.864 176.870 -0.129 0.000 1.074 117 L CA 1.849 56.593 54.840 -0.160 0.000 0.763 117 L CB -1.004 40.956 42.059 -0.166 0.000 0.890 117 L HN 0.403 nan 8.230 nan 0.000 0.434 118 L N -0.166 120.988 121.223 -0.114 0.000 2.083 118 L HA -0.073 4.266 4.340 -0.000 0.000 0.209 118 L C 2.451 179.347 176.870 0.043 0.000 1.083 118 L CA 2.058 56.864 54.840 -0.056 0.000 0.752 118 L CB -1.104 40.912 42.059 -0.073 0.000 0.899 118 L HN 0.340 nan 8.230 nan 0.000 0.433 119 A N -2.039 120.752 122.820 -0.048 0.000 2.067 119 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 119 A C 2.357 179.848 177.584 -0.154 0.000 1.158 119 A CA 1.606 53.472 52.037 -0.285 0.000 0.661 119 A CB -0.578 17.768 19.000 -1.090 0.000 0.801 119 A HN 0.512 nan 8.150 nan 0.000 0.452 120 S N -0.467 115.168 115.700 -0.108 0.000 2.362 120 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 120 S C 2.018 176.637 174.600 0.032 0.000 1.032 120 S CA 1.508 59.680 58.200 -0.047 0.000 0.973 120 S CB -0.326 62.828 63.200 -0.077 0.000 0.849 120 S HN 0.601 nan 8.310 nan 0.000 0.465 121 M N 0.682 120.290 119.600 0.014 0.000 2.132 121 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 121 M C 1.764 178.112 176.300 0.081 0.000 1.065 121 M CA 0.986 56.296 55.300 0.016 0.000 1.122 121 M CB -0.550 32.033 32.600 -0.029 0.000 1.365 121 M HN 0.204 nan 8.290 nan 0.000 0.411 122 L N 0.620 121.935 121.223 0.154 0.000 2.081 122 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 122 L C 2.755 179.798 176.870 0.287 0.000 1.080 122 L CA 2.186 57.178 54.840 0.253 0.000 0.754 122 L CB -1.512 40.809 42.059 0.438 0.000 0.893 122 L HN 0.277 nan 8.230 nan 0.000 0.433 123 A N -1.633 121.413 122.820 0.377 0.000 1.897 123 A HA -0.129 4.190 4.320 -0.000 0.000 0.215 123 A C 2.318 180.013 177.584 0.185 0.000 1.181 123 A CA 0.979 53.242 52.037 0.376 0.000 0.620 123 A CB -0.290 18.983 19.000 0.455 0.000 0.821 123 A HN 0.185 nan 8.150 nan 0.000 0.443 124 K N 0.159 120.638 120.400 0.132 0.000 2.074 124 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 124 K C 2.038 178.702 176.600 0.107 0.000 1.048 124 K CA 1.424 57.761 56.287 0.084 0.000 0.926 124 K CB -0.726 31.788 32.500 0.022 0.000 0.713 124 K HN 0.444 nan 8.250 nan 0.000 0.444 125 A N 0.196 123.074 122.820 0.097 0.000 2.216 125 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 125 A C 0.898 178.596 177.584 0.189 0.000 1.160 125 A CA 1.177 53.315 52.037 0.167 0.000 0.725 125 A CB -0.459 18.599 19.000 0.096 0.000 0.784 125 A HN 0.406 nan 8.150 nan 0.000 0.472 126 G N -1.439 107.431 108.800 0.117 0.000 2.643 126 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.280 126 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.280 126 G C -0.619 174.252 174.900 -0.049 0.000 1.120 126 G CA 0.004 45.129 45.100 0.041 0.000 1.165 126 G HN 0.582 nan 8.290 nan 0.000 0.540 127 L N 0.987 122.135 121.223 -0.124 0.000 2.305 127 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 127 L C 1.607 178.105 176.870 -0.621 0.000 1.013 127 L CA 0.355 54.997 54.840 -0.331 0.000 0.819 127 L CB 1.584 43.446 42.059 -0.328 0.000 1.227 127 L HN 0.294 nan 8.230 nan 0.000 0.417 128 T N 2.379 116.685 114.554 -0.414 0.000 2.777 128 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 128 T C -0.087 174.392 174.700 -0.368 0.000 1.040 128 T CA 1.740 63.664 62.100 -0.295 0.000 1.141 128 T CB -0.200 68.587 68.868 -0.135 0.000 0.868 128 T HN 0.822 nan 8.240 nan 0.000 0.444 129 H N -1.536 117.180 119.070 -0.589 0.000 3.005 129 H HA 0.485 5.040 4.556 -0.000 0.000 0.311 129 H C -1.606 173.654 175.328 -0.113 0.000 1.366 129 H CA -1.428 54.440 56.048 -0.300 0.000 1.210 129 H CB 0.485 30.271 29.762 0.040 0.000 1.894 129 H HN 0.129 nan 8.280 nan 0.000 0.520 130 I N 0.884 121.299 120.570 -0.258 0.000 2.530 130 I HA 0.565 4.735 4.170 -0.000 0.000 0.297 130 I C -1.131 174.741 176.117 -0.408 0.000 1.011 130 I CA -0.887 60.225 61.300 -0.314 0.000 1.107 130 I CB 1.535 39.485 38.000 -0.082 0.000 1.285 130 I HN 0.602 nan 8.210 nan 0.000 0.436 131 I N 5.036 125.447 120.570 -0.265 0.000 2.385 131 I HA 0.557 4.727 4.170 -0.000 0.000 0.294 131 I C 0.335 176.415 176.117 -0.061 0.000 0.988 131 I CA -0.219 61.013 61.300 -0.115 0.000 1.265 131 I CB 1.663 39.648 38.000 -0.026 0.000 1.388 131 I HN 0.830 nan 8.210 nan 0.000 0.480 132 T N 6.078 120.606 114.554 -0.044 0.000 2.762 132 T HA 0.596 4.946 4.350 -0.000 0.000 0.301 132 T C -1.313 173.407 174.700 0.034 0.000 1.299 132 T CA -0.684 61.420 62.100 0.007 0.000 1.005 132 T CB 1.644 70.492 68.868 -0.033 0.000 1.377 132 T HN 0.461 nan 8.240 nan 0.000 0.504 133 M N 2.104 121.778 119.600 0.122 0.000 2.395 133 M HA 0.360 4.840 4.480 -0.000 0.000 0.307 133 M C -0.860 175.604 176.300 0.274 0.000 1.091 133 M CA -0.486 54.895 55.300 0.134 0.000 0.919 133 M CB 1.782 34.431 32.600 0.082 0.000 1.662 133 M HN 0.743 nan 8.290 nan 0.000 0.440 134 D N 2.892 123.397 120.400 0.174 0.000 2.802 134 D HA -0.169 4.470 4.640 -0.000 0.000 0.229 134 D C -0.506 175.982 176.300 0.313 0.000 1.203 134 D CA 0.773 54.905 54.000 0.221 0.000 0.712 134 D CB -0.880 40.030 40.800 0.183 0.000 0.973 134 D HN 0.560 nan 8.370 nan 0.000 0.407 135 L N 0.546 121.885 121.223 0.192 0.000 2.573 135 L HA -0.162 4.178 4.340 -0.000 0.000 0.290 135 L C 2.298 179.289 176.870 0.201 0.000 1.247 135 L CA 0.081 55.015 54.840 0.156 0.000 0.876 135 L CB 0.289 42.373 42.059 0.041 0.000 1.123 135 L HN 0.317 nan 8.230 nan 0.000 0.505 136 H N 1.904 121.049 119.070 0.125 0.000 2.357 136 H HA -0.107 4.448 4.556 -0.000 0.000 0.296 136 H C 0.011 175.389 175.328 0.083 0.000 1.108 136 H CA 1.660 57.784 56.048 0.127 0.000 1.273 136 H CB 0.362 30.206 29.762 0.137 0.000 1.367 136 H HN 0.462 nan 8.280 nan 0.000 0.498 137 Q N -0.609 119.191 119.800 -0.001 0.000 2.315 137 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 137 Q C 0.417 176.379 176.000 -0.063 0.000 1.053 137 Q CA -0.535 55.214 55.803 -0.089 0.000 0.817 137 Q CB 1.954 30.633 28.738 -0.098 0.000 1.326 137 Q HN 0.294 nan 8.270 nan 0.000 0.423 138 K N 0.939 121.313 120.400 -0.045 0.000 2.217 138 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 138 K C 1.302 177.857 176.600 -0.075 0.000 1.051 138 K CA 1.107 57.376 56.287 -0.031 0.000 0.952 138 K CB 0.408 32.910 32.500 0.004 0.000 0.736 138 K HN 0.539 nan 8.250 nan 0.000 0.453 139 E N 1.452 121.601 120.200 -0.086 0.000 2.171 139 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 139 E C 1.918 178.345 176.600 -0.289 0.000 0.997 139 E CA 1.128 57.462 56.400 -0.109 0.000 0.810 139 E CB -0.570 29.102 29.700 -0.046 0.000 0.738 139 E HN 0.416 nan 8.360 nan 0.000 0.467 140 I N 1.553 121.839 120.570 -0.472 0.000 2.423 140 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 140 I C 2.865 178.611 176.117 -0.619 0.000 1.151 140 I CA 1.237 61.875 61.300 -1.104 0.000 1.421 140 I CB -0.444 37.155 38.000 -0.668 0.000 1.079 140 I HN 0.124 nan 8.210 nan 0.000 0.431 141 Q N 1.246 120.904 119.800 -0.237 0.000 2.248 141 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 141 Q C 2.214 178.239 176.000 0.042 0.000 0.984 141 Q CA 1.761 57.525 55.803 -0.065 0.000 0.875 141 Q CB -0.265 28.425 28.738 -0.080 0.000 0.910 141 Q HN 0.594 nan 8.270 nan 0.000 0.433 142 G N -0.298 108.492 108.800 -0.018 0.000 2.448 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 142 G C 0.828 175.847 174.900 0.198 0.000 1.127 142 G CA 0.408 45.556 45.100 0.080 0.000 0.766 142 G HN 0.351 nan 8.290 nan 0.000 0.552 143 F N 0.471 120.405 119.950 -0.025 0.000 2.333 143 F HA 0.224 4.750 4.527 -0.000 0.000 0.300 143 F C 0.720 176.282 175.800 -0.397 0.000 1.083 143 F CA -0.837 57.025 58.000 -0.231 0.000 1.395 143 F CB -0.971 37.807 39.000 -0.369 0.000 1.056 143 F HN -0.053 nan 8.300 nan 0.000 0.529 144 F N 0.344 120.219 119.950 -0.126 0.000 2.411 144 F HA 0.203 4.729 4.527 -0.000 0.000 0.350 144 F C 1.502 177.056 175.800 -0.410 0.000 1.114 144 F CA -0.725 57.002 58.000 -0.454 0.000 1.135 144 F CB 0.850 39.449 39.000 -0.668 0.000 1.120 144 F HN -0.219 nan 8.300 nan 0.000 0.495 145 S N 2.452 117.970 115.700 -0.302 0.000 2.701 145 S HA 0.177 4.647 4.470 -0.000 0.000 0.220 145 S C -0.220 174.394 174.600 0.023 0.000 0.954 145 S CA -0.206 57.937 58.200 -0.095 0.000 0.936 145 S CB -1.166 62.024 63.200 -0.016 0.000 0.777 145 S HN 0.445 nan 8.310 nan 0.000 0.518 146 F N -2.024 118.031 119.950 0.175 0.000 2.664 146 F HA 0.872 5.399 4.527 -0.000 0.000 0.317 146 F C -3.387 172.496 175.800 0.138 0.000 1.108 146 F CA -3.482 54.602 58.000 0.140 0.000 0.957 146 F CB -0.343 38.746 39.000 0.148 0.000 1.365 146 F HN -0.294 nan 8.300 nan 0.000 0.475 147 P HA 0.341 nan 4.420 nan 0.000 0.269 147 P C -1.044 176.498 177.300 0.403 0.000 1.215 147 P CA -0.155 63.138 63.100 0.320 0.000 0.780 147 P CB 1.026 32.849 31.700 0.206 0.000 0.898 148 V N 1.812 121.849 119.914 0.206 0.000 3.007 148 V HA 0.374 4.493 4.120 -0.000 0.000 0.311 148 V C -0.775 175.396 176.094 0.127 0.000 1.120 148 V CA -0.537 61.790 62.300 0.045 0.000 0.980 148 V CB 2.530 34.225 31.823 -0.213 0.000 1.033 148 V HN 0.457 nan 8.190 nan 0.000 0.429 149 D N 2.786 123.249 120.400 0.105 0.000 2.462 149 D HA 0.215 4.854 4.640 -0.000 0.000 0.245 149 D C -0.832 175.559 176.300 0.152 0.000 1.122 149 D CA -0.258 53.905 54.000 0.272 0.000 0.864 149 D CB 1.828 42.812 40.800 0.306 0.000 1.098 149 D HN 0.555 nan 8.370 nan 0.000 0.541 150 N N 3.902 122.738 118.700 0.226 0.000 2.767 150 N HA 0.145 4.885 4.740 -0.000 0.000 0.238 150 N C -0.570 174.940 175.510 0.001 0.000 1.083 150 N CA -0.269 52.832 53.050 0.085 0.000 0.964 150 N CB 0.160 38.696 38.487 0.082 0.000 1.252 150 N HN 0.316 nan 8.380 nan 0.000 0.512 151 L N 1.606 122.759 121.223 -0.116 0.000 2.436 151 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 151 L C 1.204 177.998 176.870 -0.127 0.000 1.168 151 L CA -0.597 54.083 54.840 -0.267 0.000 0.815 151 L CB 0.571 42.501 42.059 -0.214 0.000 1.109 151 L HN 0.247 nan 8.230 nan 0.000 0.462 152 R N 0.820 121.235 120.500 -0.142 0.000 2.540 152 R HA 0.464 4.804 4.340 -0.000 0.000 0.287 152 R C 0.268 176.565 176.300 -0.006 0.000 0.980 152 R CA -0.265 55.813 56.100 -0.036 0.000 0.966 152 R CB 1.813 32.100 30.300 -0.023 0.000 1.106 152 R HN 0.800 nan 8.270 nan 0.000 0.480 153 A N 1.227 124.062 122.820 0.026 0.000 2.252 153 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 153 A C 1.642 179.302 177.584 0.126 0.000 1.188 153 A CA 0.263 52.328 52.037 0.047 0.000 0.863 153 A CB 0.105 19.093 19.000 -0.019 0.000 0.893 153 A HN 0.724 nan 8.150 nan 0.000 0.495 154 S N 1.791 117.542 115.700 0.085 0.000 2.369 154 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 154 S C -0.361 174.212 174.600 -0.044 0.000 1.043 154 S CA 1.973 60.148 58.200 -0.043 0.000 1.074 154 S CB -1.718 61.368 63.200 -0.189 0.000 0.962 154 S HN 0.435 nan 8.310 nan 0.000 0.433 155 P HA -0.156 nan 4.420 nan 0.000 0.219 155 P C 1.083 178.341 177.300 -0.071 0.000 1.158 155 P CA 1.376 64.443 63.100 -0.055 0.000 0.895 155 P CB -0.173 31.512 31.700 -0.025 0.000 0.792 156 F N -1.593 118.330 119.950 -0.044 0.000 2.098 156 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 156 F C 2.470 178.281 175.800 0.019 0.000 1.107 156 F CA 1.049 59.041 58.000 -0.013 0.000 1.234 156 F CB -1.409 37.582 39.000 -0.015 0.000 1.002 156 F HN -0.226 nan 8.300 nan 0.000 0.472 157 L N -0.723 120.640 121.223 0.233 0.000 2.043 157 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 157 L C 2.407 179.379 176.870 0.171 0.000 1.075 157 L CA 0.817 55.778 54.840 0.201 0.000 0.752 157 L CB -0.719 41.489 42.059 0.249 0.000 0.891 157 L HN 0.157 nan 8.230 nan 0.000 0.432 158 L N -0.669 120.563 121.223 0.015 0.000 2.017 158 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 158 L C 2.690 179.498 176.870 -0.104 0.000 1.073 158 L CA 1.642 56.419 54.840 -0.106 0.000 0.745 158 L CB -0.906 41.009 42.059 -0.240 0.000 0.894 158 L HN 0.278 nan 8.230 nan 0.000 0.432 159 Q N -1.352 118.402 119.800 -0.077 0.000 2.061 159 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 159 Q C 2.306 178.272 176.000 -0.057 0.000 0.984 159 Q CA 1.918 57.661 55.803 -0.099 0.000 0.846 159 Q CB -0.556 28.116 28.738 -0.110 0.000 0.902 159 Q HN 0.591 nan 8.270 nan 0.000 0.421 160 Y N 0.770 121.033 120.300 -0.062 0.000 2.207 160 Y HA -0.236 4.313 4.550 -0.000 0.000 0.287 160 Y C 2.005 177.859 175.900 -0.076 0.000 1.156 160 Y CA 1.198 59.280 58.100 -0.031 0.000 1.182 160 Y CB -0.174 38.305 38.460 0.032 0.000 0.979 160 Y HN 0.067 nan 8.280 nan 0.000 0.521 161 I N 0.514 121.035 120.570 -0.082 0.000 2.091 161 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 161 I C 1.734 177.556 176.117 -0.492 0.000 1.061 161 I CA 1.836 62.986 61.300 -0.250 0.000 1.317 161 I CB -1.509 36.364 38.000 -0.213 0.000 1.031 161 I HN 0.403 nan 8.210 nan 0.000 0.401 162 Q N 0.060 119.500 119.800 -0.599 0.000 2.329 162 Q HA -0.059 4.281 4.340 -0.000 0.000 0.208 162 Q C 1.664 177.488 176.000 -0.292 0.000 0.934 162 Q CA 0.090 55.480 55.803 -0.689 0.000 0.951 162 Q CB 0.311 28.648 28.738 -0.668 0.000 1.017 162 Q HN 0.496 nan 8.270 nan 0.000 0.490 163 E N 1.151 121.178 120.200 -0.289 0.000 2.176 163 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 163 E C 0.349 176.824 176.600 -0.209 0.000 0.947 163 E CA 0.745 57.022 56.400 -0.205 0.000 0.960 163 E CB 0.755 30.348 29.700 -0.179 0.000 1.002 163 E HN 0.058 nan 8.360 nan 0.000 0.479 164 E N 0.812 120.784 120.200 -0.379 0.000 4.017 164 E HA 0.301 4.651 4.350 -0.000 0.000 0.205 164 E C -0.712 175.711 176.600 -0.295 0.000 1.054 164 E CA -0.151 56.090 56.400 -0.263 0.000 1.398 164 E CB 0.667 30.271 29.700 -0.160 0.000 1.164 164 E HN 0.279 nan 8.360 nan 0.000 0.445 165 I N 2.660 123.047 120.570 -0.305 0.000 2.306 165 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 165 I C -2.232 173.853 176.117 -0.053 0.000 1.036 165 I CA -2.010 59.153 61.300 -0.228 0.000 1.221 165 I CB 1.046 38.783 38.000 -0.439 0.000 1.385 165 I HN -0.250 nan 8.210 nan 0.000 0.472 166 P HA 0.026 nan 4.420 nan 0.000 0.263 166 P C -0.304 177.024 177.300 0.047 0.000 1.195 166 P CA 0.177 63.308 63.100 0.052 0.000 0.762 166 P CB 0.190 31.942 31.700 0.086 0.000 0.799 167 N N 1.561 120.278 118.700 0.028 0.000 2.740 167 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 167 N C 0.826 176.276 175.510 -0.100 0.000 1.062 167 N CA 0.830 53.850 53.050 -0.050 0.000 0.704 167 N CB -1.716 36.778 38.487 0.012 0.000 0.968 167 N HN 0.638 nan 8.380 nan 0.000 0.547 168 Y N 0.892 121.142 120.300 -0.083 0.000 2.193 168 Y HA -0.203 4.347 4.550 -0.000 0.000 0.285 168 Y C 2.175 178.036 175.900 -0.064 0.000 1.166 168 Y CA 1.621 59.653 58.100 -0.115 0.000 1.181 168 Y CB -0.385 37.996 38.460 -0.132 0.000 0.976 168 Y HN 0.174 nan 8.280 nan 0.000 0.520 169 R N 1.054 121.121 120.500 -0.722 0.000 2.159 169 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 169 R C 1.470 177.675 176.300 -0.158 0.000 1.131 169 R CA 1.657 57.497 56.100 -0.433 0.000 0.982 169 R CB -1.415 28.578 30.300 -0.513 0.000 0.868 169 R HN 0.606 nan 8.270 nan 0.000 0.453 170 N N 1.157 119.790 118.700 -0.112 0.000 2.515 170 N HA -0.002 4.737 4.740 -0.000 0.000 0.185 170 N C 0.003 175.516 175.510 0.006 0.000 1.109 170 N CA 0.254 53.294 53.050 -0.017 0.000 0.903 170 N CB 0.242 38.757 38.487 0.046 0.000 0.969 170 N HN 0.263 nan 8.380 nan 0.000 0.450 171 A N 0.683 123.494 122.820 -0.016 0.000 2.313 171 A HA 0.385 4.704 4.320 -0.000 0.000 0.261 171 A C -0.272 177.320 177.584 0.013 0.000 1.090 171 A CA -0.269 51.758 52.037 -0.016 0.000 0.807 171 A CB 1.234 20.218 19.000 -0.026 0.000 1.055 171 A HN 0.049 nan 8.150 nan 0.000 0.492 172 V N 2.646 122.567 119.914 0.012 0.000 2.482 172 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 172 V C -0.860 175.254 176.094 0.034 0.000 1.026 172 V CA -0.675 61.642 62.300 0.028 0.000 0.856 172 V CB 1.066 32.905 31.823 0.026 0.000 1.001 172 V HN 0.725 nan 8.190 nan 0.000 0.424 173 I N 7.149 127.749 120.570 0.049 0.000 2.618 173 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 173 I C 0.226 176.360 176.117 0.029 0.000 1.146 173 I CA 0.986 62.315 61.300 0.048 0.000 1.425 173 I CB 1.208 39.255 38.000 0.078 0.000 1.383 173 I HN 0.428 nan 8.210 nan 0.000 0.562 174 V N 5.824 125.748 119.914 0.016 0.000 2.864 174 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 174 V C -0.100 175.987 176.094 -0.013 0.000 1.073 174 V CA -0.954 61.351 62.300 0.008 0.000 0.956 174 V CB 1.829 33.661 31.823 0.015 0.000 1.023 174 V HN 0.794 nan 8.190 nan 0.000 0.435 175 A N 2.134 124.943 122.820 -0.017 0.000 2.291 175 A HA 0.483 4.803 4.320 -0.000 0.000 0.311 175 A C 0.937 178.488 177.584 -0.055 0.000 1.224 175 A CA -0.513 51.502 52.037 -0.038 0.000 0.821 175 A CB 0.815 19.799 19.000 -0.027 0.000 1.172 175 A HN 0.916 nan 8.150 nan 0.000 0.494 176 K N 1.516 121.848 120.400 -0.112 0.000 2.173 176 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 176 K C 0.676 177.203 176.600 -0.121 0.000 1.046 176 K CA 1.923 58.097 56.287 -0.187 0.000 0.929 176 K CB -0.076 32.168 32.500 -0.426 0.000 0.720 176 K HN 0.944 nan 8.250 nan 0.000 0.453 177 S N -3.005 112.646 115.700 -0.081 0.000 2.615 177 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 177 S C -2.596 171.990 174.600 -0.024 0.000 1.161 177 S CA -1.322 56.858 58.200 -0.033 0.000 0.817 177 S CB 1.855 65.033 63.200 -0.036 0.000 1.131 177 S HN -0.217 nan 8.310 nan 0.000 0.467 178 P HA -0.151 nan 4.420 nan 0.000 0.216 178 P C 1.034 178.318 177.300 -0.027 0.000 1.157 178 P CA 2.008 65.087 63.100 -0.036 0.000 0.880 178 P CB -0.204 31.462 31.700 -0.056 0.000 0.791 179 D N -0.713 119.676 120.400 -0.019 0.000 2.190 179 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 179 D C 1.527 177.813 176.300 -0.024 0.000 0.992 179 D CA 1.393 55.383 54.000 -0.017 0.000 0.854 179 D CB -0.487 40.315 40.800 0.004 0.000 0.936 179 D HN 0.080 nan 8.370 nan 0.000 0.462 180 A N -0.633 122.173 122.820 -0.023 0.000 2.275 180 A HA 0.511 4.831 4.320 -0.000 0.000 0.212 180 A C 2.074 179.644 177.584 -0.023 0.000 1.201 180 A CA 0.785 52.809 52.037 -0.023 0.000 0.843 180 A CB -0.329 18.649 19.000 -0.037 0.000 0.873 180 A HN 0.290 nan 8.150 nan 0.000 0.492 181 A N 0.954 123.762 122.820 -0.020 0.000 1.940 181 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 181 A C 2.072 179.657 177.584 0.001 0.000 1.176 181 A CA 1.932 53.962 52.037 -0.012 0.000 0.631 181 A CB -0.318 18.672 19.000 -0.015 0.000 0.814 181 A HN 0.544 nan 8.150 nan 0.000 0.446 182 K N -0.653 119.748 120.400 0.002 0.000 2.031 182 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 182 K C 2.280 178.904 176.600 0.040 0.000 1.049 182 K CA 1.280 57.578 56.287 0.018 0.000 0.939 182 K CB -0.212 32.294 32.500 0.010 0.000 0.717 182 K HN 0.381 nan 8.250 nan 0.000 0.438 183 R N 0.687 121.203 120.500 0.027 0.000 2.091 183 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 183 R C 2.420 178.734 176.300 0.023 0.000 1.136 183 R CA 1.418 57.542 56.100 0.040 0.000 0.959 183 R CB -0.475 29.825 30.300 -0.000 0.000 0.856 183 R HN 0.207 nan 8.270 nan 0.000 0.437 184 A N 1.042 123.848 122.820 -0.022 0.000 1.898 184 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 184 A C 2.167 179.799 177.584 0.080 0.000 1.181 184 A CA 0.970 52.991 52.037 -0.028 0.000 0.620 184 A CB -0.435 18.547 19.000 -0.030 0.000 0.819 184 A HN 0.209 nan 8.150 nan 0.000 0.442 185 Q N 0.355 120.198 119.800 0.072 0.000 2.112 185 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 185 Q C 2.284 178.355 176.000 0.119 0.000 0.987 185 Q CA 2.181 58.032 55.803 0.080 0.000 0.858 185 Q CB -0.472 28.299 28.738 0.054 0.000 0.905 185 Q HN 0.589 nan 8.270 nan 0.000 0.420 186 S N -0.896 114.905 115.700 0.168 0.000 2.423 186 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 186 S C 1.642 176.356 174.600 0.190 0.000 1.014 186 S CA 0.723 59.026 58.200 0.172 0.000 0.965 186 S CB -0.163 63.154 63.200 0.196 0.000 0.785 186 S HN 0.449 nan 8.310 nan 0.000 0.495 187 Y N 1.483 121.799 120.300 0.027 0.000 2.206 187 Y HA 0.297 4.847 4.550 -0.000 0.000 0.292 187 Y C 2.752 178.667 175.900 0.026 0.000 1.123 187 Y CA 0.261 58.377 58.100 0.025 0.000 1.142 187 Y CB -1.209 37.269 38.460 0.031 0.000 1.006 187 Y HN 0.321 nan 8.280 nan 0.000 0.518 188 A N 0.133 123.070 122.820 0.194 0.000 1.865 188 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 188 A C 2.269 179.899 177.584 0.077 0.000 1.191 188 A CA 2.000 54.105 52.037 0.113 0.000 0.623 188 A CB -0.758 18.294 19.000 0.087 0.000 0.826 188 A HN 0.438 nan 8.150 nan 0.000 0.444 189 E N -0.103 120.138 120.200 0.069 0.000 2.085 189 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 189 E C 2.245 178.860 176.600 0.024 0.000 0.994 189 E CA 1.488 57.913 56.400 0.042 0.000 0.801 189 E CB -0.130 29.594 29.700 0.039 0.000 0.743 189 E HN 0.648 nan 8.360 nan 0.000 0.453 190 R N -0.475 120.031 120.500 0.010 0.000 2.127 190 R HA 0.098 4.438 4.340 -0.000 0.000 0.217 190 R C 2.443 178.735 176.300 -0.013 0.000 1.074 190 R CA 0.513 56.597 56.100 -0.025 0.000 0.991 190 R CB 0.039 30.287 30.300 -0.087 0.000 0.895 190 R HN 0.173 nan 8.270 nan 0.000 0.450 191 L N 0.179 121.411 121.223 0.014 0.000 2.558 191 L HA 0.151 4.491 4.340 -0.000 0.000 0.225 191 L C 0.148 177.068 176.870 0.083 0.000 1.128 191 L CA 0.165 55.039 54.840 0.056 0.000 0.868 191 L CB 0.028 42.139 42.059 0.085 0.000 1.006 191 L HN 0.134 nan 8.230 nan 0.000 0.454 192 R N -0.229 120.305 120.500 0.056 0.000 3.531 192 R HA -0.151 4.189 4.340 -0.000 0.000 0.280 192 R C -0.626 175.704 176.300 0.049 0.000 1.130 192 R CA 0.357 56.484 56.100 0.046 0.000 0.757 192 R CB -2.393 27.930 30.300 0.037 0.000 1.218 192 R HN 0.289 nan 8.270 nan 0.000 0.454 193 L N -1.179 120.080 121.223 0.061 0.000 2.304 193 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 193 L C 1.494 178.393 176.870 0.049 0.000 1.010 193 L CA -0.829 54.045 54.840 0.056 0.000 0.813 193 L CB 1.037 43.143 42.059 0.078 0.000 1.315 193 L HN 0.134 nan 8.230 nan 0.000 0.445 194 G N 0.163 108.987 108.800 0.040 0.000 2.684 194 G HA2 0.412 4.372 3.960 -0.000 0.000 0.255 194 G HA3 0.412 4.372 3.960 -0.000 0.000 0.255 194 G C -1.208 173.716 174.900 0.040 0.000 1.219 194 G CA -0.103 45.018 45.100 0.035 0.000 0.901 194 G HN 0.407 nan 8.290 nan 0.000 0.548 195 L N -0.186 121.058 121.223 0.034 0.000 2.505 195 L HA 0.759 5.099 4.340 -0.000 0.000 0.266 195 L C -0.173 176.713 176.870 0.027 0.000 0.954 195 L CA -0.341 54.519 54.840 0.034 0.000 0.852 195 L CB 1.665 43.745 42.059 0.035 0.000 1.282 195 L HN 0.936 nan 8.230 nan 0.000 0.403 196 A N 3.582 126.417 122.820 0.025 0.000 2.435 196 A HA 0.953 5.273 4.320 -0.000 0.000 0.296 196 A C -1.592 176.004 177.584 0.020 0.000 1.147 196 A CA -0.389 51.663 52.037 0.024 0.000 0.775 196 A CB 2.129 21.144 19.000 0.026 0.000 1.340 196 A HN 1.193 nan 8.150 nan 0.000 0.427 197 V N 0.841 120.771 119.914 0.027 0.000 2.932 197 V HA 0.637 4.757 4.120 -0.000 0.000 0.307 197 V C -1.398 174.732 176.094 0.059 0.000 1.147 197 V CA -0.567 61.748 62.300 0.026 0.000 0.951 197 V CB 1.649 33.479 31.823 0.011 0.000 1.031 197 V HN 0.785 nan 8.190 nan 0.000 0.426 198 I N 6.275 126.874 120.570 0.049 0.000 2.498 198 I HA 0.764 4.933 4.170 -0.000 0.000 0.301 198 I C -0.185 176.019 176.117 0.145 0.000 0.984 198 I CA -0.229 61.109 61.300 0.064 0.000 1.204 198 I CB 1.719 39.721 38.000 0.002 0.000 1.362 198 I HN 1.065 nan 8.210 nan 0.000 0.471 240 P HA 0.156 nan 4.420 nan 0.000 0.236 240 P C 0.661 177.893 177.300 -0.112 0.000 1.172 240 P CA -0.010 63.044 63.100 -0.077 0.000 0.759 240 P CB -0.199 31.452 31.700 -0.082 0.000 0.843 241 I N 1.247 121.741 120.570 -0.127 0.000 3.017 241 I HA -0.237 3.933 4.170 -0.000 0.000 0.126 241 I C -0.445 175.590 176.117 -0.137 0.000 0.915 241 I CA 0.994 62.220 61.300 -0.123 0.000 2.774 241 I CB -0.767 37.193 38.000 -0.067 0.000 0.800 241 I HN 0.238 nan 8.210 nan 0.000 0.349 242 T N 4.633 119.067 114.554 -0.201 0.000 2.916 242 T HA 0.732 5.081 4.350 -0.000 0.000 0.305 242 T C -0.103 174.549 174.700 -0.082 0.000 1.119 242 T CA -0.438 61.577 62.100 -0.143 0.000 1.008 242 T CB 1.540 70.304 68.868 -0.173 0.000 1.129 242 T HN 1.404 nan 8.240 nan 0.000 0.480 243 V N 0.498 120.398 119.914 -0.024 0.000 2.607 243 V HA 0.811 4.930 4.120 -0.000 0.000 0.289 243 V C -0.433 175.686 176.094 0.043 0.000 1.053 243 V CA -0.614 61.696 62.300 0.018 0.000 0.996 243 V CB 1.140 32.972 31.823 0.016 0.000 0.995 243 V HN 0.822 nan 8.190 nan 0.000 0.476 244 V N 5.319 125.276 119.914 0.071 0.000 2.326 244 V HA 0.924 5.044 4.120 -0.000 0.000 0.281 244 V C 0.602 176.723 176.094 0.045 0.000 1.015 244 V CA 0.594 62.937 62.300 0.072 0.000 0.823 244 V CB 0.191 32.076 31.823 0.102 0.000 1.009 244 V HN 1.735 nan 8.190 nan 0.000 0.436 245 G N 3.888 112.710 108.800 0.036 0.000 2.348 245 G HA2 0.048 4.008 3.960 -0.000 0.000 0.606 245 G HA3 0.048 4.008 3.960 -0.000 0.000 0.606 245 G C -1.364 173.552 174.900 0.027 0.000 1.466 245 G CA -1.127 43.991 45.100 0.029 0.000 0.950 245 G HN 0.616 nan 8.290 nan 0.000 0.657 246 D N -0.229 120.186 120.400 0.026 0.000 2.371 246 D HA 0.363 5.003 4.640 -0.000 0.000 0.256 246 D C 0.981 177.299 176.300 0.030 0.000 1.193 246 D CA 0.482 54.498 54.000 0.027 0.000 0.881 246 D CB 2.187 43.002 40.800 0.025 0.000 1.143 246 D HN 0.546 nan 8.370 nan 0.000 0.473 247 V N 2.565 122.498 119.914 0.032 0.000 3.371 247 V HA 0.278 4.398 4.120 -0.000 0.000 0.246 247 V C 1.111 177.234 176.094 0.049 0.000 1.303 247 V CA 0.665 62.987 62.300 0.036 0.000 1.156 247 V CB 0.023 31.864 31.823 0.031 0.000 0.929 247 V HN 0.677 nan 8.190 nan 0.000 0.459 248 G N 0.142 108.972 108.800 0.050 0.000 2.469 248 G HA2 0.291 4.251 3.960 -0.000 0.000 0.229 248 G HA3 0.291 4.251 3.960 -0.000 0.000 0.229 248 G C 1.162 176.114 174.900 0.086 0.000 1.222 248 G CA 0.416 45.555 45.100 0.064 0.000 0.861 248 G HN 1.651 nan 8.290 nan 0.000 0.538 249 G N 0.614 109.486 108.800 0.119 0.000 2.187 249 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G C 0.514 175.564 174.900 0.251 0.000 1.000 249 G CA 1.054 46.242 45.100 0.146 0.000 0.718 249 G HN 0.923 nan 8.290 nan 0.000 0.519 250 R N -0.947 119.708 120.500 0.258 0.000 2.771 250 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 250 R C 0.136 176.387 176.300 -0.081 0.000 0.987 250 R CA -0.989 55.219 56.100 0.181 0.000 0.908 250 R CB 1.808 32.154 30.300 0.078 0.000 1.213 250 R HN 0.339 nan 8.270 nan 0.000 0.468 251 I N 1.526 121.906 120.570 -0.317 0.000 2.517 251 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 251 I C -0.228 175.798 176.117 -0.151 0.000 1.106 251 I CA 0.051 61.071 61.300 -0.466 0.000 1.402 251 I CB 0.650 38.382 38.000 -0.447 0.000 1.399 251 I HN 0.698 nan 8.210 nan 0.000 0.535 252 A N 8.465 131.236 122.820 -0.081 0.000 2.363 252 A HA 0.623 4.943 4.320 -0.000 0.000 0.270 252 A C -0.307 177.314 177.584 0.061 0.000 1.121 252 A CA -0.444 51.596 52.037 0.004 0.000 0.800 252 A CB 0.282 19.295 19.000 0.020 0.000 1.052 252 A HN 0.794 nan 8.150 nan 0.000 0.493 253 I N 3.694 124.297 120.570 0.055 0.000 2.439 253 I HA 0.269 4.438 4.170 -0.000 0.000 0.283 253 I C -0.671 175.489 176.117 0.071 0.000 1.023 253 I CA -0.151 61.203 61.300 0.089 0.000 1.100 253 I CB 1.365 39.395 38.000 0.051 0.000 1.238 253 I HN 0.501 nan 8.210 nan 0.000 0.445 254 I N 6.457 127.085 120.570 0.097 0.000 2.395 254 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 254 I C -0.192 175.954 176.117 0.048 0.000 1.023 254 I CA -0.621 60.723 61.300 0.073 0.000 1.350 254 I CB 1.510 39.582 38.000 0.121 0.000 1.409 254 I HN 0.212 nan 8.210 nan 0.000 0.507 255 V N 5.600 125.491 119.914 -0.037 0.000 2.604 255 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 255 V C -0.404 175.649 176.094 -0.068 0.000 1.043 255 V CA -0.396 61.809 62.300 -0.157 0.000 0.888 255 V CB 2.083 33.606 31.823 -0.500 0.000 0.995 255 V HN 0.741 nan 8.190 nan 0.000 0.429 256 D N 0.965 121.360 120.400 -0.010 0.000 2.692 256 D HA 0.174 4.814 4.640 -0.000 0.000 0.290 256 D C -0.279 176.081 176.300 0.100 0.000 1.281 256 D CA -0.186 53.866 54.000 0.087 0.000 0.804 256 D CB 2.581 43.535 40.800 0.257 0.000 1.331 256 D HN 0.623 nan 8.370 nan 0.000 0.432 257 D N -0.019 120.481 120.400 0.166 0.000 2.201 257 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 257 D C 0.862 177.297 176.300 0.226 0.000 0.961 257 D CA 0.879 55.001 54.000 0.204 0.000 0.861 257 D CB 0.783 41.756 40.800 0.289 0.000 0.997 257 D HN 0.384 nan 8.370 nan 0.000 0.486 258 I N 0.273 120.985 120.570 0.236 0.000 2.689 258 I HA 0.360 4.530 4.170 -0.000 0.000 0.299 258 I C -0.582 175.602 176.117 0.113 0.000 1.059 258 I CA -1.112 60.276 61.300 0.147 0.000 1.055 258 I CB 2.796 40.855 38.000 0.098 0.000 1.243 258 I HN -0.202 nan 8.210 nan 0.000 0.425 259 I N 3.464 123.986 120.570 -0.080 0.000 2.502 259 I HA 0.257 4.426 4.170 -0.000 0.000 0.276 259 I C -0.035 175.992 176.117 -0.149 0.000 1.057 259 I CA -0.199 60.947 61.300 -0.256 0.000 1.163 259 I CB 0.924 38.606 38.000 -0.530 0.000 1.288 259 I HN 0.596 nan 8.210 nan 0.000 0.479 260 D N 3.453 123.828 120.400 -0.041 0.000 2.648 260 D HA -0.053 4.587 4.640 -0.000 0.000 0.261 260 D C 0.373 176.662 176.300 -0.018 0.000 1.261 260 D CA 0.959 54.929 54.000 -0.049 0.000 1.011 260 D CB 0.429 41.209 40.800 -0.034 0.000 1.092 260 D HN 0.401 nan 8.370 nan 0.000 0.417 261 D N 0.815 121.241 120.400 0.043 0.000 2.428 261 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 261 D C 1.049 177.428 176.300 0.131 0.000 1.123 261 D CA -0.295 53.739 54.000 0.056 0.000 0.869 261 D CB 1.411 42.240 40.800 0.048 0.000 1.032 261 D HN -0.002 nan 8.370 nan 0.000 0.506 262 V N 4.709 124.675 119.914 0.088 0.000 2.828 262 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 262 V C 2.064 178.271 176.094 0.188 0.000 1.101 262 V CA 1.576 63.959 62.300 0.138 0.000 1.123 262 V CB -0.300 31.530 31.823 0.011 0.000 0.704 262 V HN 0.607 nan 8.190 nan 0.000 0.493 263 E N 0.818 121.086 120.200 0.113 0.000 2.086 263 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 263 E C 2.310 178.953 176.600 0.070 0.000 1.027 263 E CA 2.342 58.786 56.400 0.074 0.000 0.830 263 E CB -0.293 29.434 29.700 0.045 0.000 0.751 263 E HN 0.828 nan 8.360 nan 0.000 0.456 264 S N -0.953 114.782 115.700 0.058 0.000 2.461 264 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 264 S C 1.903 176.459 174.600 -0.073 0.000 1.005 264 S CA 0.325 58.508 58.200 -0.029 0.000 0.942 264 S CB -0.519 62.626 63.200 -0.092 0.000 0.776 264 S HN 0.183 nan 8.310 nan 0.000 0.514 265 F N 1.708 121.655 119.950 -0.005 0.000 2.234 265 F HA 0.045 4.571 4.527 -0.000 0.000 0.299 265 F C 2.478 178.271 175.800 -0.011 0.000 1.087 265 F CA 0.815 58.809 58.000 -0.009 0.000 1.340 265 F CB -0.398 38.592 39.000 -0.017 0.000 1.031 265 F HN 0.085 nan 8.300 nan 0.000 0.500 266 V N -0.263 119.749 119.914 0.162 0.000 2.255 266 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 266 V C 2.600 178.720 176.094 0.043 0.000 1.038 266 V CA 1.682 64.032 62.300 0.082 0.000 1.008 266 V CB -1.389 30.468 31.823 0.057 0.000 0.645 266 V HN 0.311 nan 8.190 nan 0.000 0.449 267 A N 0.229 123.065 122.820 0.026 0.000 1.958 267 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 267 A C 2.400 179.981 177.584 -0.005 0.000 1.178 267 A CA 2.561 54.600 52.037 0.004 0.000 0.642 267 A CB -0.908 18.087 19.000 -0.007 0.000 0.816 267 A HN 0.635 nan 8.150 nan 0.000 0.453 268 A N -0.461 122.352 122.820 -0.012 0.000 1.902 268 A HA 0.142 4.461 4.320 -0.000 0.000 0.217 268 A C 2.486 180.075 177.584 0.009 0.000 1.181 268 A CA 2.199 54.226 52.037 -0.017 0.000 0.623 268 A CB -0.920 18.048 19.000 -0.052 0.000 0.818 268 A HN 1.135 nan 8.150 nan 0.000 0.443 269 A N -0.632 122.206 122.820 0.030 0.000 1.929 269 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 269 A C 1.926 179.523 177.584 0.023 0.000 1.176 269 A CA 1.449 53.506 52.037 0.034 0.000 0.628 269 A CB -0.287 18.739 19.000 0.044 0.000 0.816 269 A HN 0.441 nan 8.150 nan 0.000 0.444 270 E N -0.211 120.000 120.200 0.018 0.000 2.047 270 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 270 E C 1.885 178.491 176.600 0.011 0.000 0.987 270 E CA 1.115 57.523 56.400 0.013 0.000 0.799 270 E CB -0.615 29.091 29.700 0.010 0.000 0.752 270 E HN 0.582 nan 8.360 nan 0.000 0.449 271 I N 1.160 121.733 120.570 0.005 0.000 2.286 271 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 271 I C 2.211 178.332 176.117 0.008 0.000 1.115 271 I CA 0.935 62.236 61.300 0.001 0.000 1.392 271 I CB -0.256 37.737 38.000 -0.012 0.000 1.065 271 I HN -0.004 nan 8.210 nan 0.000 0.418 272 L N 0.030 121.260 121.223 0.012 0.000 1.989 272 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 272 L C 2.587 179.473 176.870 0.026 0.000 1.071 272 L CA 1.800 56.651 54.840 0.019 0.000 0.749 272 L CB -0.739 41.333 42.059 0.022 0.000 0.890 272 L HN 0.156 nan 8.230 nan 0.000 0.431 273 K N 0.274 120.691 120.400 0.027 0.000 2.020 273 K HA -0.256 4.063 4.320 -0.000 0.000 0.212 273 K C 2.011 178.632 176.600 0.035 0.000 1.050 273 K CA 1.603 57.911 56.287 0.036 0.000 0.929 273 K CB -0.244 32.274 32.500 0.031 0.000 0.714 273 K HN 0.166 nan 8.250 nan 0.000 0.443 274 E N -0.157 120.057 120.200 0.024 0.000 2.463 274 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 274 E C 0.510 177.122 176.600 0.020 0.000 1.045 274 E CA 0.525 56.936 56.400 0.019 0.000 0.872 274 E CB 0.247 29.954 29.700 0.011 0.000 0.797 274 E HN 0.118 nan 8.360 nan 0.000 0.538 275 R N -0.787 119.728 120.500 0.025 0.000 2.546 275 R HA 0.126 4.466 4.340 -0.000 0.000 0.320 275 R C 0.598 176.922 176.300 0.039 0.000 1.021 275 R CA 0.527 56.643 56.100 0.027 0.000 1.088 275 R CB 0.830 31.143 30.300 0.022 0.000 1.278 275 R HN 0.186 nan 8.270 nan 0.000 0.557 276 G N 1.025 109.854 108.800 0.049 0.000 2.203 276 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 276 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 276 G C -0.024 174.938 174.900 0.103 0.000 1.058 276 G CA 0.110 45.254 45.100 0.073 0.000 0.781 276 G HN 0.425 nan 8.290 nan 0.000 0.496 277 A N 0.112 122.981 122.820 0.083 0.000 2.279 277 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 277 A C 0.727 178.372 177.584 0.102 0.000 1.300 277 A CA 0.195 52.273 52.037 0.069 0.000 0.925 277 A CB 0.203 19.220 19.000 0.028 0.000 1.152 277 A HN 1.514 nan 8.150 nan 0.000 0.544 278 Y N 1.861 122.190 120.300 0.049 0.000 2.420 278 Y HA 0.343 4.893 4.550 0.000 0.000 0.292 278 Y C 0.291 176.232 175.900 0.067 0.000 1.119 278 Y CA 0.326 58.456 58.100 0.049 0.000 1.229 278 Y CB 0.280 38.764 38.460 0.041 0.000 1.026 278 Y HN 0.308 nan 8.280 nan 0.000 0.554 279 K N 1.662 121.876 120.400 -0.310 0.000 2.427 279 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 279 K C -1.466 175.128 176.600 -0.010 0.000 0.931 279 K CA -0.693 55.523 56.287 -0.118 0.000 0.793 279 K CB 2.860 35.312 32.500 -0.079 0.000 1.211 279 K HN 0.046 nan 8.250 nan 0.000 0.426 280 I N 3.319 123.906 120.570 0.028 0.000 2.382 280 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 280 I C -0.825 175.324 176.117 0.053 0.000 1.002 280 I CA -0.812 60.531 61.300 0.070 0.000 1.135 280 I CB 0.540 38.554 38.000 0.023 0.000 1.288 280 I HN 0.429 nan 8.210 nan 0.000 0.448 281 Y N 4.762 125.067 120.300 0.008 0.000 2.352 281 Y HA 0.480 5.029 4.550 -0.000 0.000 0.339 281 Y C 0.259 176.186 175.900 0.044 0.000 0.992 281 Y CA -0.969 57.152 58.100 0.035 0.000 1.100 281 Y CB 2.057 40.554 38.460 0.061 0.000 1.192 281 Y HN 0.212 nan 8.280 nan 0.000 0.458 282 V N 5.731 125.726 119.914 0.135 0.000 2.347 282 V HA 0.383 4.502 4.120 -0.000 0.000 0.280 282 V C -0.201 175.928 176.094 0.058 0.000 1.021 282 V CA -0.732 61.633 62.300 0.108 0.000 0.847 282 V CB 0.874 32.724 31.823 0.046 0.000 0.990 282 V HN 0.655 nan 8.190 nan 0.000 0.444 283 M N 4.363 124.007 119.600 0.073 0.000 2.404 283 M HA 0.865 5.344 4.480 -0.000 0.000 0.338 283 M C -0.130 176.164 176.300 -0.009 0.000 1.150 283 M CA -0.282 55.035 55.300 0.029 0.000 1.016 283 M CB 1.543 34.174 32.600 0.052 0.000 1.672 283 M HN 0.724 nan 8.290 nan 0.000 0.448 284 A N 1.822 124.618 122.820 -0.039 0.000 2.610 284 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 284 A C 0.302 177.847 177.584 -0.065 0.000 1.086 284 A CA -0.493 51.523 52.037 -0.036 0.000 0.677 284 A CB 0.885 19.850 19.000 -0.059 0.000 1.278 284 A HN 0.742 nan 8.150 nan 0.000 0.414 285 T N 0.479 114.979 114.554 -0.090 0.000 2.781 285 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 285 T C 0.315 174.795 174.700 -0.367 0.000 1.039 285 T CA 1.195 63.135 62.100 -0.268 0.000 1.147 285 T CB -0.278 68.335 68.868 -0.426 0.000 0.865 285 T HN 0.618 nan 8.240 nan 0.000 0.423 286 H N 1.068 120.124 119.070 -0.025 0.000 2.641 286 H HA 0.483 5.039 4.556 -0.000 0.000 0.295 286 H C 0.188 175.419 175.328 -0.161 0.000 1.070 286 H CA -0.490 55.491 56.048 -0.113 0.000 1.257 286 H CB 0.660 30.297 29.762 -0.209 0.000 1.393 286 H HN 0.289 nan 8.280 nan 0.000 0.464 287 G N 3.931 112.736 108.800 0.009 0.000 3.161 287 G HA2 0.283 4.243 3.960 -0.000 0.000 0.328 287 G HA3 0.283 4.243 3.960 -0.000 0.000 0.328 287 G C 1.226 176.129 174.900 0.005 0.000 1.037 287 G CA -0.438 44.654 45.100 -0.014 0.000 1.416 287 G HN 0.735 nan 8.290 nan 0.000 0.486 288 I N 0.442 120.941 120.570 -0.117 0.000 2.585 288 I HA 0.281 4.451 4.170 -0.000 0.000 0.254 288 I C 1.012 177.084 176.117 -0.074 0.000 1.129 288 I CA 0.046 61.275 61.300 -0.117 0.000 1.455 288 I CB -0.084 37.782 38.000 -0.224 0.000 1.111 288 I HN 0.221 nan 8.210 nan 0.000 0.433 289 L N 2.858 124.020 121.223 -0.102 0.000 3.677 289 L HA -0.195 4.145 4.340 -0.000 0.000 0.464 289 L C 0.494 177.326 176.870 -0.063 0.000 1.278 289 L CA 0.332 55.114 54.840 -0.097 0.000 0.806 289 L CB -2.092 39.901 42.059 -0.110 0.000 1.610 289 L HN 0.716 nan 8.230 nan 0.000 0.867 290 S N -0.324 115.343 115.700 -0.056 0.000 2.585 290 S HA 0.749 5.219 4.470 -0.000 0.000 0.273 290 S C 1.088 175.670 174.600 -0.030 0.000 1.339 290 S CA 0.244 58.420 58.200 -0.040 0.000 1.028 290 S CB 2.137 65.313 63.200 -0.040 0.000 0.906 290 S HN 1.927 nan 8.310 nan 0.000 0.528 291 A N 1.695 124.500 122.820 -0.024 0.000 5.553 291 A HA -0.185 4.135 4.320 -0.000 0.000 0.268 291 A C 0.897 178.469 177.584 -0.020 0.000 2.171 291 A CA 0.686 52.712 52.037 -0.018 0.000 0.714 291 A CB -1.997 16.995 19.000 -0.014 0.000 1.097 291 A HN 1.529 nan 8.150 nan 0.000 0.349 292 E N 1.378 121.569 120.200 -0.016 0.000 2.296 292 E HA 0.443 4.793 4.350 -0.000 0.000 0.196 292 E C 1.282 177.868 176.600 -0.022 0.000 1.143 292 E CA 1.026 57.416 56.400 -0.018 0.000 1.145 292 E CB -0.528 29.164 29.700 -0.012 0.000 1.215 292 E HN 1.422 nan 8.360 nan 0.000 0.447 293 A N 2.231 125.033 122.820 -0.031 0.000 1.902 293 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 293 A C -0.200 177.352 177.584 -0.053 0.000 1.181 293 A CA 1.003 53.014 52.037 -0.042 0.000 0.623 293 A CB -1.141 17.823 19.000 -0.060 0.000 0.818 293 A HN 0.328 nan 8.150 nan 0.000 0.443 294 P HA -0.116 nan 4.420 nan 0.000 0.219 294 P C 1.683 178.955 177.300 -0.047 0.000 1.150 294 P CA 1.129 64.192 63.100 -0.062 0.000 0.814 294 P CB -0.092 31.574 31.700 -0.056 0.000 0.787 295 R N 0.068 120.547 120.500 -0.034 0.000 2.062 295 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 295 R C 2.210 178.496 176.300 -0.024 0.000 1.136 295 R CA 1.351 57.435 56.100 -0.026 0.000 0.948 295 R CB -1.022 29.267 30.300 -0.019 0.000 0.845 295 R HN 0.129 nan 8.270 nan 0.000 0.430 296 L N 0.592 121.802 121.223 -0.021 0.000 2.129 296 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 296 L C 2.369 179.229 176.870 -0.017 0.000 1.087 296 L CA 1.221 56.053 54.840 -0.013 0.000 0.757 296 L CB -0.366 41.690 42.059 -0.005 0.000 0.896 296 L HN 0.294 nan 8.230 nan 0.000 0.434 297 I N -0.992 119.559 120.570 -0.033 0.000 2.252 297 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 297 I C 2.619 178.712 176.117 -0.040 0.000 1.102 297 I CA 0.829 62.103 61.300 -0.044 0.000 1.385 297 I CB -0.316 37.640 38.000 -0.074 0.000 1.064 297 I HN 0.228 nan 8.210 nan 0.000 0.414 298 E N 1.055 121.232 120.200 -0.039 0.000 2.033 298 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 298 E C 2.043 178.629 176.600 -0.023 0.000 1.011 298 E CA 1.396 57.777 56.400 -0.033 0.000 0.815 298 E CB -0.411 29.272 29.700 -0.028 0.000 0.755 298 E HN 0.454 nan 8.360 nan 0.000 0.451 299 E N 1.130 121.319 120.200 -0.018 0.000 2.209 299 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 299 E C 1.352 177.948 176.600 -0.008 0.000 0.993 299 E CA 0.480 56.873 56.400 -0.011 0.000 0.819 299 E CB -0.475 29.221 29.700 -0.008 0.000 0.745 299 E HN 0.207 nan 8.360 nan 0.000 0.477 300 S N 0.509 116.203 115.700 -0.009 0.000 2.655 300 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 300 S C 1.144 175.739 174.600 -0.008 0.000 1.240 300 S CA -0.099 58.100 58.200 -0.003 0.000 0.986 300 S CB 1.484 64.686 63.200 0.004 0.000 0.985 300 S HN 0.105 nan 8.310 nan 0.000 0.562 301 S N -0.358 115.341 115.700 -0.002 0.000 2.575 301 S HA 0.087 4.557 4.470 -0.000 0.000 0.215 301 S C 0.568 175.158 174.600 -0.017 0.000 0.966 301 S CA -0.057 58.140 58.200 -0.005 0.000 0.911 301 S CB -0.631 62.573 63.200 0.006 0.000 0.780 301 S HN 0.929 nan 8.310 nan 0.000 0.514 302 V N 2.622 122.524 119.914 -0.019 0.000 2.540 302 V HA 0.089 4.209 4.120 -0.000 0.000 0.297 302 V C 0.533 176.574 176.094 -0.090 0.000 1.024 302 V CA 0.449 62.725 62.300 -0.040 0.000 1.105 302 V CB 0.429 32.240 31.823 -0.020 0.000 0.938 302 V HN 0.315 nan 8.190 nan 0.000 0.482 303 D N 4.287 124.595 120.400 -0.152 0.000 2.183 303 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 303 D C 0.611 176.751 176.300 -0.267 0.000 0.962 303 D CA 1.034 54.910 54.000 -0.207 0.000 0.849 303 D CB 0.530 41.169 40.800 -0.270 0.000 0.978 303 D HN 0.828 nan 8.370 nan 0.000 0.488 304 E N -0.187 119.796 120.200 -0.361 0.000 2.343 304 E HA 0.397 4.746 4.350 -0.000 0.000 0.278 304 E C -1.771 174.718 176.600 -0.184 0.000 0.910 304 E CA -0.517 55.706 56.400 -0.294 0.000 0.757 304 E CB 2.522 31.962 29.700 -0.433 0.000 1.218 304 E HN -0.320 nan 8.360 nan 0.000 0.435 305 V N 3.677 123.509 119.914 -0.137 0.000 2.487 305 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 305 V C -0.660 175.345 176.094 -0.147 0.000 1.028 305 V CA -0.766 61.453 62.300 -0.137 0.000 0.860 305 V CB 1.615 33.324 31.823 -0.189 0.000 0.991 305 V HN 0.485 nan 8.190 nan 0.000 0.427 306 V N 5.960 125.797 119.914 -0.128 0.000 2.378 306 V HA 0.694 4.814 4.120 -0.000 0.000 0.288 306 V C -0.076 175.902 176.094 -0.193 0.000 1.016 306 V CA -0.519 61.657 62.300 -0.207 0.000 0.840 306 V CB 1.544 33.208 31.823 -0.265 0.000 0.994 306 V HN 0.750 nan 8.190 nan 0.000 0.431 307 V N 1.508 121.294 119.914 -0.212 0.000 3.155 307 V HA 0.910 5.030 4.120 -0.000 0.000 0.313 307 V C 0.121 176.163 176.094 -0.086 0.000 1.162 307 V CA -0.535 61.677 62.300 -0.147 0.000 1.048 307 V CB 2.034 33.761 31.823 -0.159 0.000 1.092 307 V HN 0.841 nan 8.190 nan 0.000 0.447 308 T N -0.541 113.983 114.554 -0.050 0.000 2.927 308 T HA 0.352 4.701 4.350 -0.000 0.000 0.281 308 T C 0.545 175.255 174.700 0.017 0.000 0.998 308 T CA -0.040 62.025 62.100 -0.059 0.000 1.019 308 T CB 1.062 69.841 68.868 -0.148 0.000 1.061 308 T HN 1.099 nan 8.240 nan 0.000 0.518 309 N N 0.446 119.109 118.700 -0.061 0.000 2.466 309 N HA -0.015 4.725 4.740 -0.000 0.000 0.211 309 N C 1.170 176.587 175.510 -0.156 0.000 1.256 309 N CA 0.222 53.178 53.050 -0.156 0.000 0.840 309 N CB -0.546 37.861 38.487 -0.133 0.000 1.079 309 N HN 0.697 nan 8.380 nan 0.000 0.466 310 T N -0.916 113.576 114.554 -0.103 0.000 2.746 310 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 310 T C 0.640 175.352 174.700 0.019 0.000 1.039 310 T CA 1.291 63.383 62.100 -0.013 0.000 1.142 310 T CB -0.224 68.666 68.868 0.037 0.000 0.866 310 T HN 0.282 nan 8.240 nan 0.000 0.444 311 V N 0.282 120.159 119.914 -0.061 0.000 2.769 311 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 311 V C -3.034 172.860 176.094 -0.334 0.000 1.061 311 V CA -2.739 59.502 62.300 -0.098 0.000 0.931 311 V CB 1.813 33.613 31.823 -0.039 0.000 1.010 311 V HN -0.017 nan 8.190 nan 0.000 0.433 312 P HA 0.346 nan 4.420 nan 0.000 0.268 312 P C -0.457 176.714 177.300 -0.214 0.000 1.204 312 P CA 0.205 63.144 63.100 -0.267 0.000 0.768 312 P CB 0.248 31.881 31.700 -0.112 0.000 0.842 313 H N 1.145 120.190 119.070 -0.043 0.000 2.927 313 H HA 0.058 4.614 4.556 -0.000 0.000 0.255 313 H C 1.347 176.650 175.328 -0.042 0.000 0.974 313 H CA 0.252 56.269 56.048 -0.051 0.000 1.199 313 H CB -0.069 29.656 29.762 -0.060 0.000 1.447 313 H HN 0.372 nan 8.280 nan 0.000 0.467 314 E N 1.255 121.510 120.200 0.091 0.000 2.136 314 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 314 E C 2.285 178.906 176.600 0.035 0.000 1.019 314 E CA 0.899 57.334 56.400 0.058 0.000 0.819 314 E CB -0.592 29.121 29.700 0.020 0.000 0.739 314 E HN 0.204 nan 8.360 nan 0.000 0.458 315 V N 1.270 121.198 119.914 0.025 0.000 2.427 315 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 315 V C 2.182 178.276 176.094 -0.000 0.000 1.051 315 V CA 2.015 64.320 62.300 0.008 0.000 1.048 315 V CB -0.502 31.323 31.823 0.004 0.000 0.666 315 V HN 0.352 nan 8.190 nan 0.000 0.456 316 Q N 0.517 120.319 119.800 0.003 0.000 2.398 316 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 316 Q C 1.993 177.964 176.000 -0.048 0.000 0.932 316 Q CA 0.758 56.547 55.803 -0.023 0.000 0.916 316 Q CB -0.133 28.590 28.738 -0.025 0.000 1.024 316 Q HN 0.713 nan 8.270 nan 0.000 0.504 317 K N 0.144 120.521 120.400 -0.038 0.000 2.367 317 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 317 K C 1.303 177.881 176.600 -0.037 0.000 1.027 317 K CA 0.031 56.280 56.287 -0.064 0.000 1.075 317 K CB 0.337 32.788 32.500 -0.082 0.000 0.845 317 K HN 0.003 nan 8.250 nan 0.000 0.529 318 L N 1.849 123.059 121.223 -0.021 0.000 2.095 318 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 318 L C 2.312 179.169 176.870 -0.022 0.000 1.080 318 L CA 1.615 56.446 54.840 -0.016 0.000 0.759 318 L CB -0.773 41.281 42.059 -0.008 0.000 0.914 318 L HN 0.212 nan 8.230 nan 0.000 0.439 319 Q N -1.748 118.037 119.800 -0.025 0.000 2.077 319 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 319 Q C 0.730 176.710 176.000 -0.034 0.000 0.989 319 Q CA 1.624 57.411 55.803 -0.027 0.000 0.853 319 Q CB -0.063 28.657 28.738 -0.030 0.000 0.907 319 Q HN 0.462 nan 8.270 nan 0.000 0.418 320 C N 0.994 120.266 119.300 -0.047 0.000 2.455 320 C HA 0.416 4.875 4.460 -0.000 0.000 0.321 320 C C -1.951 173.002 174.990 -0.062 0.000 1.102 320 C CA -2.005 56.979 59.018 -0.056 0.000 1.413 320 C CB 1.017 28.715 27.740 -0.071 0.000 1.952 320 C HN 0.371 nan 8.230 nan 0.000 0.428 321 P HA -0.026 nan 4.420 nan 0.000 0.241 321 P C 1.144 178.412 177.300 -0.053 0.000 1.191 321 P CA 0.791 63.865 63.100 -0.044 0.000 0.771 321 P CB 0.153 31.836 31.700 -0.028 0.000 0.929 322 K N 0.264 120.626 120.400 -0.065 0.000 2.281 322 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 322 K C 0.862 177.402 176.600 -0.101 0.000 1.046 322 K CA 0.644 56.882 56.287 -0.081 0.000 0.938 322 K CB -0.523 31.926 32.500 -0.085 0.000 0.737 322 K HN 0.178 nan 8.250 nan 0.000 0.458 323 I N 2.255 122.757 120.570 -0.114 0.000 2.281 323 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 323 I C -0.191 175.842 176.117 -0.141 0.000 1.085 323 I CA -0.722 60.483 61.300 -0.159 0.000 1.257 323 I CB 0.876 38.748 38.000 -0.213 0.000 1.430 323 I HN -0.065 nan 8.210 nan 0.000 0.489 324 K N 4.864 125.187 120.400 -0.128 0.000 2.118 324 K HA 0.434 4.754 4.320 -0.000 0.000 0.267 324 K C -0.392 176.098 176.600 -0.183 0.000 0.991 324 K CA -0.281 55.940 56.287 -0.109 0.000 0.916 324 K CB 1.494 33.969 32.500 -0.040 0.000 1.041 324 K HN 0.447 nan 8.250 nan 0.000 0.455 325 T N 3.009 117.484 114.554 -0.132 0.000 2.848 325 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 325 T C -1.266 173.382 174.700 -0.087 0.000 0.995 325 T CA -0.714 61.328 62.100 -0.097 0.000 0.970 325 T CB 0.576 69.470 68.868 0.044 0.000 0.976 325 T HN 0.436 nan 8.240 nan 0.000 0.441 326 V N 2.730 122.577 119.914 -0.111 0.000 2.427 326 V HA 0.609 4.729 4.120 -0.000 0.000 0.286 326 V C 0.055 176.107 176.094 -0.070 0.000 1.034 326 V CA -0.983 61.272 62.300 -0.076 0.000 0.893 326 V CB 1.291 33.069 31.823 -0.075 0.000 0.982 326 V HN 0.878 nan 8.190 nan 0.000 0.452 327 D N 2.837 123.211 120.400 -0.043 0.000 2.350 327 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 327 D C 0.078 176.214 176.300 -0.272 0.000 1.119 327 D CA -0.003 53.939 54.000 -0.098 0.000 0.886 327 D CB 1.612 42.393 40.800 -0.033 0.000 1.195 327 D HN 0.598 nan 8.370 nan 0.000 0.437 328 I N 1.976 122.344 120.570 -0.336 0.000 4.439 328 I HA -0.010 4.160 4.170 -0.000 0.000 0.331 328 I C 1.754 177.640 176.117 -0.387 0.000 1.345 328 I CA 0.257 61.216 61.300 -0.568 0.000 1.193 328 I CB 0.052 37.796 38.000 -0.428 0.000 1.221 328 I HN 0.474 nan 8.210 nan 0.000 0.429 329 S N 0.188 115.753 115.700 -0.225 0.000 2.462 329 S HA -0.212 4.258 4.470 -0.000 0.000 0.243 329 S C 1.947 176.477 174.600 -0.116 0.000 1.003 329 S CA 1.339 59.452 58.200 -0.145 0.000 0.970 329 S CB -0.750 62.390 63.200 -0.101 0.000 0.762 329 S HN 0.542 nan 8.310 nan 0.000 0.510 330 L N 0.603 121.766 121.223 -0.100 0.000 2.044 330 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 330 L C 2.480 179.355 176.870 0.007 0.000 1.075 330 L CA 1.322 56.165 54.840 0.005 0.000 0.747 330 L CB -0.314 41.843 42.059 0.164 0.000 0.903 330 L HN 0.334 nan 8.230 nan 0.000 0.435 331 I N -0.340 120.210 120.570 -0.033 0.000 2.264 331 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 331 I C 2.264 178.346 176.117 -0.057 0.000 1.111 331 I CA 1.375 62.671 61.300 -0.007 0.000 1.382 331 I CB 0.125 38.092 38.000 -0.055 0.000 1.060 331 I HN 0.289 nan 8.210 nan 0.000 0.418 332 L N -0.454 120.709 121.223 -0.101 0.000 2.044 332 L HA -0.186 4.153 4.340 -0.000 0.000 0.205 332 L C 2.737 179.537 176.870 -0.117 0.000 1.075 332 L CA 1.380 56.160 54.840 -0.100 0.000 0.747 332 L CB -0.797 41.198 42.059 -0.107 0.000 0.903 332 L HN 0.316 nan 8.230 nan 0.000 0.435 333 S N 0.013 115.644 115.700 -0.116 0.000 2.380 333 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 333 S C 1.946 176.475 174.600 -0.118 0.000 1.050 333 S CA 1.942 60.064 58.200 -0.130 0.000 1.100 333 S CB -0.230 62.920 63.200 -0.084 0.000 0.984 333 S HN 0.363 nan 8.310 nan 0.000 0.434 334 E N 1.338 121.501 120.200 -0.061 0.000 2.023 334 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 334 E C 2.607 179.187 176.600 -0.033 0.000 1.003 334 E CA 1.371 57.751 56.400 -0.034 0.000 0.809 334 E CB -1.183 28.517 29.700 -0.001 0.000 0.755 334 E HN 0.646 nan 8.360 nan 0.000 0.449 335 A N 1.255 124.059 122.820 -0.028 0.000 1.892 335 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 335 A C 2.422 180.009 177.584 0.006 0.000 1.188 335 A CA 1.691 53.734 52.037 0.011 0.000 0.631 335 A CB -0.854 18.149 19.000 0.004 0.000 0.822 335 A HN 0.236 nan 8.150 nan 0.000 0.447 336 I N -1.287 119.208 120.570 -0.125 0.000 2.226 336 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 336 I C 2.738 178.690 176.117 -0.275 0.000 1.100 336 I CA 1.716 62.798 61.300 -0.363 0.000 1.374 336 I CB -0.293 37.305 38.000 -0.671 0.000 1.057 336 I HN 0.390 nan 8.210 nan 0.000 0.413 337 R N 0.656 121.065 120.500 -0.152 0.000 2.081 337 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 337 R C 2.507 178.899 176.300 0.153 0.000 1.131 337 R CA 1.238 57.357 56.100 0.032 0.000 0.960 337 R CB 0.013 30.343 30.300 0.051 0.000 0.856 337 R HN 0.191 nan 8.270 nan 0.000 0.436 338 R N 0.946 121.508 120.500 0.103 0.000 2.061 338 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 338 R C 2.436 178.840 176.300 0.173 0.000 1.140 338 R CA 1.821 57.991 56.100 0.117 0.000 0.940 338 R CB -1.077 29.279 30.300 0.093 0.000 0.839 338 R HN 0.495 nan 8.270 nan 0.000 0.429 339 I N -1.127 119.579 120.570 0.226 0.000 2.454 339 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 339 I C 2.429 178.720 176.117 0.290 0.000 1.156 339 I CA 1.695 63.145 61.300 0.248 0.000 1.433 339 I CB -0.463 37.732 38.000 0.326 0.000 1.082 339 I HN 0.083 nan 8.210 nan 0.000 0.432 340 H N 2.387 121.655 119.070 0.331 0.000 2.256 340 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 340 H C 1.884 177.339 175.328 0.211 0.000 1.071 340 H CA 2.413 58.675 56.048 0.357 0.000 1.280 340 H CB -0.207 29.834 29.762 0.464 0.000 1.370 340 H HN 0.288 nan 8.280 nan 0.000 0.490 341 N N 0.092 118.896 118.700 0.174 0.000 2.573 341 N HA -0.030 4.709 4.740 -0.000 0.000 0.187 341 N C 0.911 176.427 175.510 0.009 0.000 1.107 341 N CA 1.130 54.207 53.050 0.044 0.000 0.918 341 N CB 0.080 38.639 38.487 0.120 0.000 0.966 341 N HN 0.693 nan 8.380 nan 0.000 0.448 342 G N 0.970 109.792 108.800 0.037 0.000 2.137 342 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.237 342 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.237 342 G C 0.017 174.939 174.900 0.037 0.000 1.002 342 G CA -0.057 45.058 45.100 0.025 0.000 0.702 342 G HN 0.294 nan 8.290 nan 0.000 0.515 343 E N 0.146 120.380 120.200 0.056 0.000 2.405 343 E HA 0.447 4.797 4.350 -0.000 0.000 0.253 343 E C 0.501 177.140 176.600 0.065 0.000 1.257 343 E CA 0.075 56.503 56.400 0.047 0.000 0.960 343 E CB 0.734 30.452 29.700 0.029 0.000 1.077 343 E HN 0.302 nan 8.360 nan 0.000 0.512 344 S N -0.121 115.622 115.700 0.071 0.000 2.525 344 S HA 0.255 4.724 4.470 -0.000 0.000 0.278 344 S C 0.364 175.056 174.600 0.153 0.000 1.234 344 S CA -0.543 57.723 58.200 0.111 0.000 1.058 344 S CB 0.284 63.561 63.200 0.129 0.000 0.983 344 S HN 0.416 nan 8.310 nan 0.000 0.495 345 M N 4.498 124.216 119.600 0.197 0.000 2.738 345 M HA 0.226 4.706 4.480 -0.000 0.000 0.295 345 M C 1.474 178.008 176.300 0.391 0.000 1.266 345 M CA -0.308 55.162 55.300 0.283 0.000 0.985 345 M CB -0.115 32.685 32.600 0.334 0.000 1.365 345 M HN 0.844 nan 8.290 nan 0.000 0.492 346 A N -0.346 122.678 122.820 0.340 0.000 1.969 346 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 346 A C 1.551 179.306 177.584 0.285 0.000 1.169 346 A CA 1.463 53.668 52.037 0.280 0.000 0.635 346 A CB -0.511 18.596 19.000 0.179 0.000 0.810 346 A HN 0.509 nan 8.150 nan 0.000 0.445 347 Y N -0.087 120.285 120.300 0.119 0.000 2.224 347 Y HA -0.122 4.428 4.550 -0.000 0.000 0.289 347 Y C 2.044 177.984 175.900 0.067 0.000 1.146 347 Y CA 0.932 59.080 58.100 0.079 0.000 1.182 347 Y CB -0.195 38.300 38.460 0.058 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.253 119.117 121.223 0.245 0.000 2.418 348 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 348 L C 1.334 178.122 176.870 -0.137 0.000 1.125 348 L CA 1.337 56.197 54.840 0.033 0.000 0.835 348 L CB -1.253 40.778 42.059 -0.046 0.000 0.953 348 L HN 0.205 nan 8.230 nan 0.000 0.454 349 F N 0.046 120.045 119.950 0.081 0.000 2.515 349 F HA 0.177 4.704 4.527 -0.000 0.000 0.267 349 F C 1.869 177.685 175.800 0.026 0.000 0.923 349 F CA -0.183 57.848 58.000 0.051 0.000 1.107 349 F CB -0.215 38.813 39.000 0.047 0.000 1.175 349 F HN -0.114 nan 8.300 nan 0.000 0.742 350 R N 0.000 120.639 120.500 0.232 0.000 2.786 350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 350 R CA 0.000 56.156 56.100 0.093 0.000 0.921 350 R CB 0.000 30.334 30.300 0.056 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535