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 3bq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV CVYSGXXXTS GAVATANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 I N 4.839 125.472 120.570 0.104 0.000 2.355 2 I HA 0.552 4.720 4.170 -0.005 0.000 0.288 2 I C -0.764 175.390 176.117 0.060 0.000 0.999 2 I CA -0.898 60.452 61.300 0.085 0.000 1.163 2 I CB 1.734 39.721 38.000 -0.021 0.000 1.316 2 I HN 0.306 nan 8.210 nan 0.000 0.454 3 V N 7.498 127.467 119.914 0.090 0.000 2.448 3 V HA 0.469 4.586 4.120 -0.005 0.000 0.295 3 V C -0.057 176.102 176.094 0.108 0.000 1.025 3 V CA -0.470 61.904 62.300 0.124 0.000 0.859 3 V CB 2.030 33.963 31.823 0.183 0.000 0.988 3 V HN 0.490 nan 8.190 nan 0.000 0.431 4 I N 5.359 125.988 120.570 0.098 0.000 2.355 4 I HA 0.371 4.539 4.170 -0.005 0.000 0.288 4 I C -0.712 175.475 176.117 0.117 0.000 0.999 4 I CA -0.347 60.995 61.300 0.070 0.000 1.163 4 I CB 1.222 39.217 38.000 -0.008 0.000 1.316 4 I HN 0.516 nan 8.210 nan 0.000 0.454 5 F N 8.140 128.057 119.950 -0.056 0.000 2.411 5 F HA 0.528 5.053 4.527 -0.004 0.000 0.355 5 F C -0.420 175.278 175.800 -0.170 0.000 1.117 5 F CA -0.492 57.391 58.000 -0.196 0.000 1.139 5 F CB 0.887 39.738 39.000 -0.249 0.000 1.120 5 F HN 0.064 nan 8.300 nan 0.000 0.493 6 V N 6.055 125.510 119.914 -0.765 0.000 2.417 6 V HA 0.318 4.435 4.120 -0.005 0.000 0.291 6 V C -0.643 174.882 176.094 -0.949 0.000 1.024 6 V CA -0.745 61.215 62.300 -0.567 0.000 0.861 6 V CB 1.396 33.094 31.823 -0.209 0.000 0.985 6 V HN 0.678 nan 8.190 nan 0.000 0.436 7 D N 3.654 123.669 120.400 -0.642 0.000 2.498 7 D HA 0.428 5.065 4.640 -0.005 0.000 0.247 7 D C -0.946 175.259 176.300 -0.158 0.000 1.070 7 D CA -0.463 53.188 54.000 -0.582 0.000 0.842 7 D CB 1.666 42.260 40.800 -0.344 0.000 1.361 7 D HN 0.358 nan 8.370 nan 0.000 0.484 8 F N 1.524 121.266 119.950 -0.347 0.000 2.404 8 F HA 0.199 4.724 4.527 -0.004 0.000 0.345 8 F C 0.913 176.600 175.800 -0.189 0.000 1.110 8 F CA -1.141 56.699 58.000 -0.267 0.000 1.130 8 F CB 1.011 39.749 39.000 -0.436 0.000 1.129 8 F HN 0.038 nan 8.300 nan 0.000 0.500 9 D N 4.081 124.518 120.400 0.062 0.000 2.346 9 D HA 0.013 4.650 4.640 -0.005 0.000 0.260 9 D C -0.236 176.090 176.300 0.043 0.000 1.252 9 D CA 0.336 54.286 54.000 -0.083 0.000 0.895 9 D CB 0.047 40.862 40.800 0.026 0.000 1.097 9 D HN 0.387 nan 8.370 nan 0.000 0.489 10 Y N 1.062 121.389 120.300 0.046 0.000 2.980 10 Y HA -0.296 4.251 4.550 -0.005 0.000 0.199 10 Y C 1.139 177.056 175.900 0.029 0.000 1.319 10 Y CA -0.181 57.918 58.100 -0.002 0.000 0.877 10 Y CB -2.079 36.383 38.460 0.004 0.000 1.259 10 Y HN 0.416 nan 8.280 nan 0.000 0.437 11 F N 0.602 120.499 119.950 -0.087 0.000 2.046 11 F HA -0.231 4.293 4.527 -0.005 0.000 0.297 11 F C 1.939 177.714 175.800 -0.042 0.000 1.123 11 F CA 1.758 59.736 58.000 -0.036 0.000 1.199 11 F CB -0.523 38.480 39.000 0.006 0.000 0.972 11 F HN 0.188 nan 8.300 nan 0.000 0.474 12 F N 0.746 120.446 119.950 -0.416 0.000 2.126 12 F HA -0.113 4.411 4.527 -0.004 0.000 0.299 12 F C 2.696 178.174 175.800 -0.537 0.000 1.096 12 F CA 0.838 58.294 58.000 -0.905 0.000 1.255 12 F CB -2.027 36.477 39.000 -0.828 0.000 0.997 12 F HN 0.090 nan 8.300 nan 0.000 0.479 13 A N -0.676 122.109 122.820 -0.059 0.000 1.969 13 A HA -0.195 4.123 4.320 -0.005 0.000 0.218 13 A C 2.242 179.803 177.584 -0.039 0.000 1.169 13 A CA 1.421 53.442 52.037 -0.028 0.000 0.635 13 A CB -0.720 18.279 19.000 -0.001 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.445 14 Q N -0.681 119.084 119.800 -0.058 0.000 2.137 14 Q HA -0.054 4.284 4.340 -0.005 0.000 0.198 14 Q C 2.129 178.008 176.000 -0.203 0.000 0.960 14 Q CA 1.281 57.051 55.803 -0.055 0.000 0.847 14 Q CB -0.100 28.662 28.738 0.040 0.000 0.915 14 Q HN 0.495 nan 8.270 nan 0.000 0.448 15 V N 1.417 121.065 119.914 -0.443 0.000 2.295 15 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 15 V C 2.144 178.049 176.094 -0.316 0.000 1.049 15 V CA 1.673 63.550 62.300 -0.705 0.000 1.024 15 V CB -0.414 30.837 31.823 -0.953 0.000 0.648 15 V HN 0.322 nan 8.190 nan 0.000 0.447 16 E N 0.062 120.193 120.200 -0.115 0.000 2.077 16 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 16 E C 2.195 178.851 176.600 0.095 0.000 0.989 16 E CA 1.251 57.698 56.400 0.079 0.000 0.800 16 E CB -0.261 29.561 29.700 0.204 0.000 0.746 16 E HN 0.689 nan 8.360 nan 0.000 0.452 17 E N 0.369 120.624 120.200 0.091 0.000 2.204 17 E HA -0.121 4.226 4.350 -0.005 0.000 0.195 17 E C 2.131 178.725 176.600 -0.010 0.000 0.990 17 E CA 0.729 57.178 56.400 0.083 0.000 0.821 17 E CB 0.140 29.884 29.700 0.073 0.000 0.750 17 E HN 0.042 nan 8.360 nan 0.000 0.477 18 V N 1.071 120.962 119.914 -0.038 0.000 2.346 18 V HA -0.184 3.933 4.120 -0.005 0.000 0.244 18 V C 2.169 178.267 176.094 0.007 0.000 1.037 18 V CA 1.173 63.473 62.300 -0.000 0.000 1.029 18 V CB -0.255 31.590 31.823 0.036 0.000 0.663 18 V HN 0.260 nan 8.190 nan 0.000 0.454 19 L N 0.247 121.462 121.223 -0.014 0.000 2.201 19 L HA -0.016 4.321 4.340 -0.005 0.000 0.212 19 L C 0.547 177.350 176.870 -0.112 0.000 1.105 19 L CA 1.133 55.965 54.840 -0.013 0.000 0.775 19 L CB -0.396 41.668 42.059 0.009 0.000 0.913 19 L HN 0.448 nan 8.230 nan 0.000 0.440 20 N N 0.122 118.685 118.700 -0.227 0.000 2.918 20 N HA 0.182 4.919 4.740 -0.005 0.000 0.270 20 N C -2.108 173.182 175.510 -0.367 0.000 1.536 20 N CA -1.045 51.730 53.050 -0.458 0.000 0.877 20 N CB 1.229 39.044 38.487 -1.119 0.000 1.190 20 N HN -0.071 nan 8.380 nan 0.000 0.492 21 P HA -0.191 nan 4.420 nan 0.000 0.222 21 P C 1.521 178.786 177.300 -0.058 0.000 1.142 21 P CA 1.225 64.276 63.100 -0.083 0.000 0.788 21 P CB 0.229 31.899 31.700 -0.048 0.000 0.767 22 Q N -1.950 117.790 119.800 -0.100 0.000 2.444 22 Q HA -0.083 4.254 4.340 -0.005 0.000 0.206 22 Q C 1.301 177.382 176.000 0.135 0.000 0.948 22 Q CA 0.872 56.671 55.803 -0.007 0.000 0.946 22 Q CB -0.932 27.799 28.738 -0.013 0.000 1.027 22 Q HN 0.429 nan 8.270 nan 0.000 0.513 23 Y N 1.168 121.465 120.300 -0.006 0.000 2.347 23 Y HA 0.114 4.662 4.550 -0.004 0.000 0.294 23 Y C 0.885 176.777 175.900 -0.012 0.000 1.117 23 Y CA -0.496 57.596 58.100 -0.014 0.000 1.184 23 Y CB 0.487 38.934 38.460 -0.021 0.000 1.047 23 Y HN 0.026 nan 8.280 nan 0.000 0.546 24 K N 0.444 120.937 120.400 0.155 0.000 2.569 24 K HA -0.082 4.236 4.320 -0.005 0.000 0.280 24 K C 0.994 177.638 176.600 0.073 0.000 0.984 24 K CA 1.251 57.591 56.287 0.089 0.000 1.064 24 K CB 0.048 32.580 32.500 0.054 0.000 0.866 24 K HN 0.503 nan 8.250 nan 0.000 0.492 25 G N 2.094 110.934 108.800 0.067 0.000 2.148 25 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.254 25 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.254 25 G C -0.343 174.584 174.900 0.044 0.000 0.981 25 G CA 0.619 45.755 45.100 0.060 0.000 0.670 25 G HN 0.514 nan 8.290 nan 0.000 0.528 26 K N -0.016 120.404 120.400 0.033 0.000 2.502 26 K HA 0.539 4.857 4.320 -0.005 0.000 0.257 26 K C -2.882 173.688 176.600 -0.051 0.000 0.938 26 K CA -2.259 54.026 56.287 -0.002 0.000 0.819 26 K CB 2.796 35.303 32.500 0.012 0.000 1.333 26 K HN -0.115 nan 8.250 nan 0.000 0.434 27 P HA 0.020 nan 4.420 nan 0.000 0.264 27 P C -1.354 175.801 177.300 -0.242 0.000 1.193 27 P CA -0.249 62.758 63.100 -0.155 0.000 0.763 27 P CB 0.437 32.044 31.700 -0.155 0.000 0.810 28 L N 5.139 126.203 121.223 -0.264 0.000 2.410 28 L HA 0.559 4.897 4.340 -0.005 0.000 0.270 28 L C -1.431 175.240 176.870 -0.331 0.000 0.983 28 L CA -0.587 54.037 54.840 -0.359 0.000 0.822 28 L CB 2.243 44.108 42.059 -0.323 0.000 1.285 28 L HN 0.051 nan 8.230 nan 0.000 0.409 29 V N 5.619 125.280 119.914 -0.422 0.000 2.443 29 V HA 0.474 4.591 4.120 -0.005 0.000 0.293 29 V C -0.368 175.655 176.094 -0.118 0.000 1.021 29 V CA -0.730 61.398 62.300 -0.287 0.000 0.848 29 V CB 1.799 33.377 31.823 -0.409 0.000 0.998 29 V HN 0.542 nan 8.190 nan 0.000 0.424 30 V N 4.030 123.934 119.914 -0.016 0.000 2.498 30 V HA 0.334 4.452 4.120 -0.005 0.000 0.279 30 V C 0.256 176.424 176.094 0.124 0.000 1.048 30 V CA -0.229 62.118 62.300 0.078 0.000 0.967 30 V CB 1.182 33.078 31.823 0.121 0.000 0.988 30 V HN 0.989 nan 8.190 nan 0.000 0.473 31 C N 4.318 123.713 119.300 0.158 0.000 2.399 31 C HA 0.819 5.276 4.460 -0.005 0.000 0.348 31 C C 0.155 175.232 174.990 0.146 0.000 1.183 31 C CA -0.694 58.407 59.018 0.139 0.000 2.023 31 C CB 1.461 29.320 27.740 0.199 0.000 2.361 31 C HN 0.707 nan 8.230 nan 0.000 0.521 32 V N 2.231 122.163 119.914 0.030 0.000 2.668 32 V HA 0.598 4.716 4.120 -0.005 0.000 0.304 32 V C -1.749 174.289 176.094 -0.093 0.000 1.071 32 V CA -0.168 62.174 62.300 0.070 0.000 0.894 32 V CB 1.354 33.230 31.823 0.089 0.000 1.008 32 V HN 0.869 nan 8.190 nan 0.000 0.425 33 Y N 3.037 123.362 120.300 0.041 0.000 2.631 33 Y HA 0.785 5.333 4.550 -0.004 0.000 0.328 33 Y C 0.878 176.790 175.900 0.019 0.000 1.118 33 Y CA -0.347 57.768 58.100 0.025 0.000 1.206 33 Y CB 2.368 40.838 38.460 0.015 0.000 1.337 33 Y HN 0.694 nan 8.280 nan 0.000 0.515 34 S N -0.921 114.883 115.700 0.173 0.000 2.801 34 S HA 0.650 5.117 4.470 -0.005 0.000 0.312 34 S C 0.162 174.805 174.600 0.071 0.000 1.112 34 S CA -0.649 57.604 58.200 0.088 0.000 0.943 34 S CB 0.971 64.201 63.200 0.050 0.000 1.269 34 S HN 0.922 nan 8.310 nan 0.000 0.558 40 S N 0.104 115.895 115.700 0.152 0.000 2.457 40 S HA 0.702 5.170 4.470 -0.005 0.000 0.289 40 S C 0.501 174.977 174.600 -0.206 0.000 1.163 40 S CA -0.351 57.862 58.200 0.022 0.000 1.078 40 S CB 0.846 64.040 63.200 -0.010 0.000 0.987 40 S HN 1.075 nan 8.310 nan 0.000 0.482 41 G N 1.807 110.346 108.800 -0.435 0.000 2.332 41 G HA2 0.667 4.625 3.960 -0.005 0.000 0.310 41 G HA3 0.667 4.625 3.960 -0.005 0.000 0.310 41 G C -0.589 174.066 174.900 -0.408 0.000 1.123 41 G CA -0.479 44.069 45.100 -0.920 0.000 0.873 41 G HN 0.866 nan 8.290 nan 0.000 0.460 42 A N 1.443 124.064 122.820 -0.332 0.000 2.485 42 A HA 0.759 5.076 4.320 -0.005 0.000 0.292 42 A C -0.646 176.891 177.584 -0.078 0.000 1.147 42 A CA -0.564 51.386 52.037 -0.145 0.000 0.750 42 A CB 1.607 20.554 19.000 -0.089 0.000 1.331 42 A HN 0.938 nan 8.150 nan 0.000 0.419 43 V N 1.903 121.808 119.914 -0.016 0.000 2.427 43 V HA 0.384 4.501 4.120 -0.005 0.000 0.268 43 V C 1.360 177.482 176.094 0.046 0.000 1.046 43 V CA 0.599 62.917 62.300 0.029 0.000 0.970 43 V CB 0.175 32.016 31.823 0.030 0.000 1.001 43 V HN 1.162 nan 8.190 nan 0.000 0.476 44 A N 5.238 128.112 122.820 0.090 0.000 1.826 44 A HA 0.144 4.461 4.320 -0.005 0.000 0.214 44 A C 1.064 178.703 177.584 0.092 0.000 1.212 44 A CA 1.445 53.568 52.037 0.144 0.000 0.605 44 A CB -0.133 19.044 19.000 0.296 0.000 0.861 44 A HN 0.724 nan 8.150 nan 0.000 0.447 45 T N -2.511 112.098 114.554 0.093 0.000 2.865 45 T HA 0.699 5.046 4.350 -0.005 0.000 0.294 45 T C -0.755 173.942 174.700 -0.006 0.000 1.119 45 T CA 0.018 62.143 62.100 0.042 0.000 1.007 45 T CB 1.826 70.713 68.868 0.031 0.000 1.225 45 T HN 1.020 nan 8.240 nan 0.000 0.515 46 A N 1.940 124.719 122.820 -0.068 0.000 2.475 46 A HA 0.766 5.083 4.320 -0.005 0.000 0.301 46 A C -0.239 177.227 177.584 -0.198 0.000 1.059 46 A CA -0.969 50.986 52.037 -0.137 0.000 0.710 46 A CB 1.122 20.031 19.000 -0.151 0.000 1.288 46 A HN 0.877 nan 8.150 nan 0.000 0.408 47 N N 0.584 119.186 118.700 -0.163 0.000 2.327 47 N HA 0.030 4.768 4.740 -0.005 0.000 0.257 47 N C 0.844 176.269 175.510 -0.142 0.000 1.281 47 N CA -0.001 52.975 53.050 -0.123 0.000 0.942 47 N CB -0.147 38.309 38.487 -0.051 0.000 1.199 47 N HN 0.693 nan 8.380 nan 0.000 0.532 48 Y N 0.407 120.601 120.300 -0.177 0.000 2.069 48 Y HA -0.275 4.272 4.550 -0.004 0.000 0.278 48 Y C 2.110 177.933 175.900 -0.128 0.000 1.175 48 Y CA 2.790 60.796 58.100 -0.157 0.000 1.134 48 Y CB -0.211 38.201 38.460 -0.080 0.000 0.965 48 Y HN 0.689 nan 8.280 nan 0.000 0.498 49 E N 0.254 120.359 120.200 -0.158 0.000 2.204 49 E HA -0.128 4.219 4.350 -0.005 0.000 0.194 49 E C 2.344 178.812 176.600 -0.220 0.000 0.989 49 E CA 1.016 57.278 56.400 -0.229 0.000 0.824 49 E CB -0.986 28.667 29.700 -0.077 0.000 0.756 49 E HN 0.564 nan 8.360 nan 0.000 0.477 50 A N 2.289 124.991 122.820 -0.197 0.000 1.877 50 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 50 A C 2.323 179.786 177.584 -0.202 0.000 1.186 50 A CA 1.491 53.413 52.037 -0.192 0.000 0.620 50 A CB -0.493 18.386 19.000 -0.202 0.000 0.822 50 A HN 0.129 nan 8.150 nan 0.000 0.443 51 R N -0.561 119.786 120.500 -0.255 0.000 2.115 51 R HA -0.103 4.234 4.340 -0.005 0.000 0.230 51 R C 2.273 178.429 176.300 -0.242 0.000 1.111 51 R CA 1.419 57.369 56.100 -0.249 0.000 0.976 51 R CB -0.266 29.841 30.300 -0.321 0.000 0.870 51 R HN 0.621 nan 8.270 nan 0.000 0.445 52 K N 1.218 121.419 120.400 -0.331 0.000 2.209 52 K HA -0.101 4.216 4.320 -0.005 0.000 0.204 52 K C 1.677 178.167 176.600 -0.183 0.000 1.048 52 K CA 1.027 57.128 56.287 -0.309 0.000 0.940 52 K CB 0.053 32.292 32.500 -0.435 0.000 0.729 52 K HN 0.150 nan 8.250 nan 0.000 0.451 53 L N -0.731 120.397 121.223 -0.158 0.000 2.554 53 L HA 0.114 4.452 4.340 -0.005 0.000 0.226 53 L C 1.138 177.961 176.870 -0.079 0.000 1.137 53 L CA 0.605 55.383 54.840 -0.103 0.000 0.863 53 L CB 0.335 42.340 42.059 -0.090 0.000 0.985 53 L HN 0.597 nan 8.230 nan 0.000 0.451 54 G N -0.509 108.236 108.800 -0.091 0.000 2.168 54 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.197 54 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.197 54 G C 0.147 175.014 174.900 -0.055 0.000 0.997 54 G CA -0.184 44.877 45.100 -0.065 0.000 0.658 54 G HN 0.026 nan 8.290 nan 0.000 0.513 55 V N 2.092 121.964 119.914 -0.070 0.000 2.555 55 V HA 0.546 4.663 4.120 -0.005 0.000 0.286 55 V C 0.637 176.696 176.094 -0.059 0.000 1.044 55 V CA 0.915 63.183 62.300 -0.053 0.000 1.026 55 V CB 1.110 32.895 31.823 -0.064 0.000 0.981 55 V HN 0.715 nan 8.190 nan 0.000 0.480 56 K N 3.661 124.044 120.400 -0.029 0.000 2.512 56 K HA 0.864 5.181 4.320 -0.005 0.000 0.263 56 K C -0.543 176.059 176.600 0.003 0.000 0.966 56 K CA -0.867 55.411 56.287 -0.015 0.000 0.851 56 K CB 2.065 34.563 32.500 -0.004 0.000 1.395 56 K HN 0.626 nan 8.250 nan 0.000 0.440 57 A N 0.472 123.304 122.820 0.020 0.000 2.565 57 A HA 0.395 4.712 4.320 -0.005 0.000 0.237 57 A C 1.302 178.894 177.584 0.014 0.000 1.053 57 A CA 1.258 53.309 52.037 0.023 0.000 0.755 57 A CB -1.180 17.840 19.000 0.032 0.000 0.980 57 A HN 1.484 nan 8.150 nan 0.000 0.506 58 G N 1.094 109.900 108.800 0.010 0.000 2.299 58 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.237 58 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.237 58 G C 0.549 175.444 174.900 -0.010 0.000 1.027 58 G CA 0.383 45.483 45.100 0.000 0.000 0.619 58 G HN 1.172 nan 8.290 nan 0.000 0.513 59 M N 2.987 122.584 119.600 -0.006 0.000 2.260 59 M HA 0.345 4.822 4.480 -0.005 0.000 0.348 59 M C -1.733 174.555 176.300 -0.021 0.000 1.342 59 M CA -0.876 54.419 55.300 -0.009 0.000 1.040 59 M CB 0.536 33.136 32.600 -0.000 0.000 1.810 59 M HN 0.095 nan 8.290 nan 0.000 0.453 60 P HA -0.006 nan 4.420 nan 0.000 0.271 60 P C 0.191 177.458 177.300 -0.054 0.000 1.233 60 P CA -0.075 62.992 63.100 -0.054 0.000 0.789 60 P CB 0.507 32.179 31.700 -0.045 0.000 0.951 61 I N 0.634 121.149 120.570 -0.091 0.000 2.406 61 I HA -0.136 4.031 4.170 -0.005 0.000 0.249 61 I C 1.691 177.729 176.117 -0.133 0.000 1.122 61 I CA 1.143 62.379 61.300 -0.107 0.000 1.431 61 I CB -0.579 37.330 38.000 -0.152 0.000 1.087 61 I HN 0.251 nan 8.210 nan 0.000 0.424 62 I N -0.248 120.261 120.570 -0.101 0.000 2.226 62 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 62 I C 2.359 178.439 176.117 -0.061 0.000 1.100 62 I CA 1.335 62.582 61.300 -0.089 0.000 1.374 62 I CB -0.972 36.993 38.000 -0.058 0.000 1.057 62 I HN -0.044 nan 8.210 nan 0.000 0.413 63 K N 1.321 121.697 120.400 -0.040 0.000 2.057 63 K HA -0.040 4.277 4.320 -0.005 0.000 0.207 63 K C 2.224 178.823 176.600 -0.001 0.000 1.049 63 K CA 1.589 57.864 56.287 -0.020 0.000 0.931 63 K CB -0.640 31.850 32.500 -0.016 0.000 0.714 63 K HN 0.365 nan 8.250 nan 0.000 0.440 64 A N 0.167 122.997 122.820 0.016 0.000 1.933 64 A HA -0.177 4.141 4.320 -0.005 0.000 0.218 64 A C 2.157 179.816 177.584 0.125 0.000 1.175 64 A CA 1.862 53.949 52.037 0.084 0.000 0.628 64 A CB -0.479 18.621 19.000 0.167 0.000 0.814 64 A HN 0.324 nan 8.150 nan 0.000 0.444 65 M N -0.927 118.693 119.600 0.033 0.000 2.159 65 M HA -0.220 4.257 4.480 -0.005 0.000 0.263 65 M C 2.404 178.719 176.300 0.025 0.000 1.063 65 M CA 1.561 56.867 55.300 0.010 0.000 1.110 65 M CB -0.378 32.120 32.600 -0.172 0.000 1.374 65 M HN 0.497 nan 8.290 nan 0.000 0.411 66 Q N 0.316 120.117 119.800 0.002 0.000 2.096 66 Q HA -0.180 4.157 4.340 -0.005 0.000 0.204 66 Q C 1.964 177.970 176.000 0.010 0.000 0.982 66 Q CA 1.718 57.522 55.803 0.001 0.000 0.850 66 Q CB -0.328 28.406 28.738 -0.007 0.000 0.901 66 Q HN 0.735 nan 8.270 nan 0.000 0.422 67 I N -4.258 116.322 120.570 0.016 0.000 3.427 67 I HA 0.301 4.468 4.170 -0.005 0.000 0.288 67 I C 0.741 176.866 176.117 0.014 0.000 1.249 67 I CA 0.187 61.492 61.300 0.008 0.000 1.421 67 I CB 0.563 38.562 38.000 -0.001 0.000 1.086 67 I HN -0.114 nan 8.210 nan 0.000 0.448 68 A N 2.241 125.090 122.820 0.047 0.000 3.355 68 A HA 0.515 4.833 4.320 -0.005 0.000 0.290 68 A C -1.814 175.836 177.584 0.111 0.000 0.973 68 A CA -0.865 51.202 52.037 0.051 0.000 0.933 68 A CB -0.270 18.744 19.000 0.023 0.000 1.138 68 A HN 0.124 nan 8.150 nan 0.000 0.490 69 P HA -0.173 nan 4.420 nan 0.000 0.220 69 P C 1.456 178.812 177.300 0.095 0.000 1.148 69 P CA 1.930 65.084 63.100 0.088 0.000 0.803 69 P CB 0.084 31.808 31.700 0.041 0.000 0.782 70 S N -1.240 114.489 115.700 0.048 0.000 2.561 70 S HA 0.217 4.684 4.470 -0.005 0.000 0.225 70 S C 1.148 175.740 174.600 -0.014 0.000 0.977 70 S CA -0.072 58.139 58.200 0.020 0.000 0.926 70 S CB -0.929 62.269 63.200 -0.002 0.000 0.769 70 S HN 0.184 nan 8.310 nan 0.000 0.533 71 A N 1.435 124.232 122.820 -0.037 0.000 2.425 71 A HA 0.548 4.865 4.320 -0.005 0.000 0.242 71 A C 0.135 177.554 177.584 -0.275 0.000 1.077 71 A CA -0.353 51.534 52.037 -0.250 0.000 0.781 71 A CB -0.105 18.588 19.000 -0.512 0.000 1.020 71 A HN 0.568 nan 8.150 nan 0.000 0.494 72 I N 1.201 121.530 120.570 -0.401 0.000 2.331 72 I HA 0.246 4.414 4.170 -0.005 0.000 0.292 72 I C -1.164 174.650 176.117 -0.505 0.000 0.998 72 I CA -0.093 61.010 61.300 -0.327 0.000 1.267 72 I CB 0.782 38.555 38.000 -0.378 0.000 1.386 72 I HN 0.557 nan 8.210 nan 0.000 0.476 73 Y N 5.922 126.168 120.300 -0.089 0.000 2.331 73 Y HA 0.497 5.044 4.550 -0.005 0.000 0.338 73 Y C 0.098 175.986 175.900 -0.020 0.000 0.976 73 Y CA -0.933 57.140 58.100 -0.045 0.000 1.137 73 Y CB 1.527 39.986 38.460 -0.001 0.000 1.172 73 Y HN 0.282 nan 8.280 nan 0.000 0.478 74 V N 1.836 121.800 119.914 0.083 0.000 2.769 74 V HA 0.769 4.887 4.120 -0.005 0.000 0.312 74 V C -2.780 173.400 176.094 0.142 0.000 1.061 74 V CA -3.060 59.297 62.300 0.096 0.000 0.931 74 V CB 2.050 33.912 31.823 0.066 0.000 1.010 74 V HN 0.487 nan 8.190 nan 0.000 0.433 75 P HA 0.277 nan 4.420 nan 0.000 0.278 75 P C -0.287 177.091 177.300 0.130 0.000 1.238 75 P CA -0.536 62.652 63.100 0.146 0.000 0.794 75 P CB 0.980 32.733 31.700 0.088 0.000 0.955 76 M N 3.516 123.205 119.600 0.148 0.000 2.261 76 M HA -0.037 4.440 4.480 -0.005 0.000 0.350 76 M C 0.212 176.488 176.300 -0.041 0.000 1.343 76 M CA 1.267 56.646 55.300 0.132 0.000 1.003 76 M CB -0.098 32.574 32.600 0.119 0.000 1.848 76 M HN 0.206 nan 8.290 nan 0.000 0.456 77 R N 4.203 124.506 120.500 -0.328 0.000 2.587 77 R HA 0.193 4.530 4.340 -0.005 0.000 0.283 77 R C 0.707 176.413 176.300 -0.989 0.000 1.472 77 R CA -0.712 55.036 56.100 -0.586 0.000 1.578 77 R CB 0.533 30.521 30.300 -0.518 0.000 1.130 77 R HN 0.708 nan 8.270 nan 0.000 0.602 78 K N 1.187 121.299 120.400 -0.480 0.000 2.077 78 K HA -0.171 4.146 4.320 -0.005 0.000 0.213 78 K C -1.002 175.472 176.600 -0.209 0.000 1.051 78 K CA 1.963 58.092 56.287 -0.263 0.000 0.929 78 K CB -0.625 31.841 32.500 -0.056 0.000 0.715 78 K HN 0.273 nan 8.250 nan 0.000 0.451 79 P HA -0.094 nan 4.420 nan 0.000 0.216 79 P C 1.552 178.807 177.300 -0.075 0.000 1.153 79 P CA 1.159 64.211 63.100 -0.080 0.000 0.848 79 P CB -0.051 31.605 31.700 -0.074 0.000 0.787 80 I N -2.376 118.065 120.570 -0.216 0.000 2.252 80 I HA -0.239 3.928 4.170 -0.005 0.000 0.245 80 I C 2.241 178.398 176.117 0.068 0.000 1.102 80 I CA 1.483 62.719 61.300 -0.106 0.000 1.385 80 I CB -0.829 37.058 38.000 -0.188 0.000 1.064 80 I HN -0.016 nan 8.210 nan 0.000 0.414 81 Y N 1.192 121.496 120.300 0.006 0.000 2.242 81 Y HA -0.183 4.365 4.550 -0.004 0.000 0.291 81 Y C 2.555 178.662 175.900 0.345 0.000 1.137 81 Y CA 0.530 58.653 58.100 0.038 0.000 1.181 81 Y CB -0.328 38.033 38.460 -0.165 0.000 0.989 81 Y HN 0.191 nan 8.280 nan 0.000 0.527 82 E N 0.487 120.910 120.200 0.371 0.000 2.072 82 E HA -0.174 4.174 4.350 -0.005 0.000 0.191 82 E C 2.404 179.192 176.600 0.314 0.000 0.985 82 E CA 0.835 57.443 56.400 0.347 0.000 0.801 82 E CB -0.183 29.658 29.700 0.234 0.000 0.750 82 E HN 0.466 nan 8.360 nan 0.000 0.452 83 A N 0.545 123.516 122.820 0.251 0.000 1.929 83 A HA -0.130 4.188 4.320 -0.005 0.000 0.216 83 A C 1.877 179.602 177.584 0.235 0.000 1.176 83 A CA 0.778 52.930 52.037 0.191 0.000 0.628 83 A CB -0.582 18.488 19.000 0.117 0.000 0.816 83 A HN 0.197 nan 8.150 nan 0.000 0.444 84 F N 0.206 120.290 119.950 0.223 0.000 2.102 84 F HA -0.156 4.368 4.527 -0.004 0.000 0.298 84 F C 2.941 178.960 175.800 0.365 0.000 1.105 84 F CA 1.840 60.002 58.000 0.269 0.000 1.239 84 F CB -0.264 38.907 39.000 0.285 0.000 0.991 84 F HN 0.250 nan 8.300 nan 0.000 0.474 85 S N 0.123 116.290 115.700 0.777 0.000 2.365 85 S HA -0.260 4.207 4.470 -0.005 0.000 0.225 85 S C 2.076 176.863 174.600 0.313 0.000 1.039 85 S CA 1.829 60.359 58.200 0.551 0.000 1.033 85 S CB -0.530 62.996 63.200 0.543 0.000 0.887 85 S HN 0.411 nan 8.310 nan 0.000 0.447 86 N N 0.548 119.400 118.700 0.253 0.000 2.120 86 N HA -0.063 4.675 4.740 -0.005 0.000 0.188 86 N C 1.943 177.510 175.510 0.095 0.000 1.024 86 N CA 1.002 54.146 53.050 0.157 0.000 0.852 86 N CB -0.289 38.275 38.487 0.128 0.000 1.003 86 N HN 0.391 nan 8.380 nan 0.000 0.424 87 R N 0.585 121.120 120.500 0.058 0.000 2.096 87 R HA 0.035 4.372 4.340 -0.005 0.000 0.235 87 R C 2.266 178.567 176.300 0.002 0.000 1.127 87 R CA 0.892 56.987 56.100 -0.009 0.000 0.968 87 R CB -0.132 30.107 30.300 -0.102 0.000 0.861 87 R HN 0.248 nan 8.270 nan 0.000 0.440 88 I N -0.237 120.346 120.570 0.022 0.000 2.286 88 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 88 I C 1.935 178.087 176.117 0.059 0.000 1.104 88 I CA 0.769 62.059 61.300 -0.015 0.000 1.397 88 I CB -0.150 37.739 38.000 -0.184 0.000 1.072 88 I HN 0.141 nan 8.210 nan 0.000 0.417 89 M N 0.358 120.031 119.600 0.121 0.000 2.149 89 M HA -0.225 4.252 4.480 -0.005 0.000 0.261 89 M C 1.878 178.224 176.300 0.075 0.000 1.064 89 M CA 1.867 57.237 55.300 0.117 0.000 1.102 89 M CB -1.746 30.926 32.600 0.121 0.000 1.369 89 M HN 0.254 nan 8.290 nan 0.000 0.408 90 N N 0.118 118.851 118.700 0.056 0.000 2.270 90 N HA -0.007 4.730 4.740 -0.005 0.000 0.181 90 N C 1.757 177.280 175.510 0.021 0.000 1.016 90 N CA 0.749 53.818 53.050 0.032 0.000 0.870 90 N CB -0.092 38.406 38.487 0.018 0.000 0.979 90 N HN 0.272 nan 8.380 nan 0.000 0.431 91 L N 0.245 121.485 121.223 0.028 0.000 2.046 91 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 91 L C 1.953 178.893 176.870 0.117 0.000 1.077 91 L CA 0.991 55.858 54.840 0.046 0.000 0.747 91 L CB -0.535 41.550 42.059 0.043 0.000 0.896 91 L HN 0.240 nan 8.230 nan 0.000 0.432 92 L N -0.335 120.959 121.223 0.118 0.000 2.046 92 L HA -0.230 4.107 4.340 -0.005 0.000 0.208 92 L C 2.451 179.397 176.870 0.127 0.000 1.077 92 L CA 1.083 56.017 54.840 0.155 0.000 0.747 92 L CB -0.709 41.407 42.059 0.095 0.000 0.896 92 L HN 0.360 nan 8.230 nan 0.000 0.432 93 N N 0.716 119.455 118.700 0.064 0.000 2.132 93 N HA -0.209 4.528 4.740 -0.005 0.000 0.191 93 N C 1.597 177.099 175.510 -0.014 0.000 1.015 93 N CA 1.333 54.402 53.050 0.032 0.000 0.864 93 N CB 0.000 38.501 38.487 0.022 0.000 1.006 93 N HN 0.243 nan 8.380 nan 0.000 0.430 94 K N -0.591 119.755 120.400 -0.090 0.000 2.362 94 K HA -0.079 4.238 4.320 -0.005 0.000 0.200 94 K C 0.909 177.330 176.600 -0.299 0.000 1.046 94 K CA 0.799 56.953 56.287 -0.221 0.000 0.952 94 K CB -0.180 32.123 32.500 -0.328 0.000 0.753 94 K HN 0.546 nan 8.250 nan 0.000 0.466 95 H N -0.474 118.596 119.070 0.000 0.000 2.648 95 H HA 0.279 4.832 4.556 -0.004 0.000 0.265 95 H C 0.431 175.760 175.328 0.002 0.000 0.961 95 H CA 0.071 56.117 56.048 -0.003 0.000 1.185 95 H CB 0.669 30.426 29.762 -0.009 0.000 1.449 95 H HN 0.054 nan 8.280 nan 0.000 0.523 96 A N 1.015 123.896 122.820 0.101 0.000 2.324 96 A HA 0.253 4.570 4.320 -0.005 0.000 0.330 96 A C 0.466 178.079 177.584 0.049 0.000 1.165 96 A CA -0.671 51.412 52.037 0.076 0.000 0.813 96 A CB 1.200 20.247 19.000 0.079 0.000 1.197 96 A HN 0.015 nan 8.150 nan 0.000 0.484 97 D N 0.907 121.334 120.400 0.045 0.000 2.097 97 D HA -0.024 4.613 4.640 -0.005 0.000 0.197 97 D C 0.071 176.394 176.300 0.038 0.000 0.984 97 D CA 1.588 55.609 54.000 0.035 0.000 0.826 97 D CB 0.065 40.885 40.800 0.033 0.000 0.973 97 D HN 0.536 nan 8.370 nan 0.000 0.460 98 K N -0.388 120.041 120.400 0.049 0.000 2.464 98 K HA 0.599 4.916 4.320 -0.005 0.000 0.253 98 K C -0.955 175.688 176.600 0.071 0.000 0.933 98 K CA -0.515 55.804 56.287 0.053 0.000 0.801 98 K CB 3.296 35.825 32.500 0.049 0.000 1.271 98 K HN -0.081 nan 8.250 nan 0.000 0.430 99 I N 0.771 121.385 120.570 0.073 0.000 2.499 99 I HA 0.324 4.491 4.170 -0.005 0.000 0.288 99 I C -1.401 174.775 176.117 0.098 0.000 1.048 99 I CA -0.382 60.973 61.300 0.092 0.000 1.062 99 I CB 1.611 39.657 38.000 0.077 0.000 1.238 99 I HN 0.654 nan 8.210 nan 0.000 0.426 100 E N 6.621 126.906 120.200 0.143 0.000 2.114 100 E HA 0.367 4.714 4.350 -0.005 0.000 0.266 100 E C -1.299 175.401 176.600 0.167 0.000 0.896 100 E CA -0.737 55.753 56.400 0.150 0.000 0.750 100 E CB 1.760 31.564 29.700 0.172 0.000 1.121 100 E HN 0.512 nan 8.360 nan 0.000 0.413 101 V N 4.550 124.524 119.914 0.099 0.000 2.387 101 V HA 0.105 4.223 4.120 -0.005 0.000 0.260 101 V C 1.035 177.170 176.094 0.069 0.000 1.054 101 V CA 0.295 62.630 62.300 0.058 0.000 0.967 101 V CB 0.540 32.385 31.823 0.037 0.000 1.036 101 V HN 0.854 nan 8.190 nan 0.000 0.481 102 A N 4.473 127.345 122.820 0.087 0.000 1.903 102 A HA 0.274 4.591 4.320 -0.005 0.000 0.213 102 A C 1.192 178.799 177.584 0.038 0.000 1.185 102 A CA 1.152 53.269 52.037 0.134 0.000 0.628 102 A CB 0.071 19.241 19.000 0.283 0.000 0.830 102 A HN 1.006 nan 8.150 nan 0.000 0.446 103 S N -3.038 112.638 115.700 -0.040 0.000 2.724 103 S HA 0.401 4.868 4.470 -0.005 0.000 0.278 103 S C 0.592 175.125 174.600 -0.111 0.000 1.190 103 S CA 0.106 58.273 58.200 -0.056 0.000 0.860 103 S CB -0.115 63.056 63.200 -0.049 0.000 1.206 103 S HN 0.319 nan 8.310 nan 0.000 0.507 104 I N 1.213 121.758 120.570 -0.042 0.000 2.423 104 I HA -0.163 4.004 4.170 -0.005 0.000 0.254 104 I C 0.767 176.720 176.117 -0.273 0.000 1.151 104 I CA 2.361 63.674 61.300 0.021 0.000 1.421 104 I CB -0.169 37.992 38.000 0.267 0.000 1.079 104 I HN 0.823 nan 8.210 nan 0.000 0.431 105 D N -1.397 118.668 120.400 -0.558 0.000 2.563 105 D HA 0.147 4.784 4.640 -0.005 0.000 0.237 105 D C -0.226 175.217 176.300 -1.428 0.000 1.282 105 D CA -0.273 52.939 54.000 -1.314 0.000 0.816 105 D CB -0.074 40.276 40.800 -0.750 0.000 1.066 105 D HN 0.295 nan 8.370 nan 0.000 0.501 106 E N 0.156 119.820 120.200 -0.893 0.000 2.272 106 E HA 0.760 5.107 4.350 -0.005 0.000 0.269 106 E C -1.287 174.974 176.600 -0.564 0.000 0.877 106 E CA -1.334 54.609 56.400 -0.762 0.000 0.755 106 E CB 2.476 31.977 29.700 -0.330 0.000 1.192 106 E HN 0.172 nan 8.360 nan 0.000 0.422 107 A N 2.415 124.841 122.820 -0.657 0.000 2.488 107 A HA 0.553 4.871 4.320 -0.005 0.000 0.298 107 A C -1.860 175.541 177.584 -0.304 0.000 1.044 107 A CA -0.691 51.165 52.037 -0.301 0.000 0.693 107 A CB 0.668 19.579 19.000 -0.148 0.000 1.272 107 A HN 0.542 nan 8.150 nan 0.000 0.402 108 Y N 1.164 121.525 120.300 0.101 0.000 2.313 108 Y HA 0.580 5.127 4.550 -0.005 0.000 0.332 108 Y C -0.177 175.775 175.900 0.087 0.000 1.071 108 Y CA -0.414 57.789 58.100 0.171 0.000 1.169 108 Y CB 1.348 39.924 38.460 0.195 0.000 1.192 108 Y HN 0.476 nan 8.280 nan 0.000 0.487 109 L N 3.822 125.171 121.223 0.210 0.000 2.325 109 L HA 0.287 4.624 4.340 -0.005 0.000 0.281 109 L C -0.460 176.486 176.870 0.126 0.000 1.004 109 L CA -0.557 54.363 54.840 0.133 0.000 0.823 109 L CB 1.346 43.452 42.059 0.078 0.000 1.236 109 L HN 0.560 nan 8.230 nan 0.000 0.415 110 D N 2.418 122.881 120.400 0.106 0.000 2.336 110 D HA 0.167 4.805 4.640 -0.005 0.000 0.249 110 D C 0.635 176.970 176.300 0.058 0.000 1.213 110 D CA 0.004 54.052 54.000 0.080 0.000 0.870 110 D CB 1.645 42.485 40.800 0.067 0.000 1.076 110 D HN 0.360 nan 8.370 nan 0.000 0.483 111 V N 1.274 121.213 119.914 0.041 0.000 3.528 111 V HA 0.065 4.183 4.120 -0.005 0.000 0.294 111 V C 1.731 177.834 176.094 0.016 0.000 1.404 111 V CA 0.190 62.505 62.300 0.025 0.000 1.065 111 V CB -0.257 31.568 31.823 0.004 0.000 0.904 111 V HN 0.436 nan 8.190 nan 0.000 0.435 112 T N 1.709 116.278 114.554 0.025 0.000 2.635 112 T HA -0.312 4.035 4.350 -0.005 0.000 0.265 112 T C 1.780 176.494 174.700 0.024 0.000 1.058 112 T CA 2.753 64.870 62.100 0.029 0.000 1.162 112 T CB -0.615 68.276 68.868 0.040 0.000 0.859 112 T HN 0.610 nan 8.240 nan 0.000 0.449 113 N N 0.354 119.069 118.700 0.024 0.000 2.216 113 N HA -0.026 4.711 4.740 -0.005 0.000 0.183 113 N C 1.962 177.483 175.510 0.019 0.000 1.017 113 N CA 0.918 53.981 53.050 0.021 0.000 0.861 113 N CB -0.219 38.280 38.487 0.020 0.000 0.986 113 N HN 0.279 nan 8.380 nan 0.000 0.428 114 K N 1.268 121.680 120.400 0.020 0.000 2.103 114 K HA -0.081 4.236 4.320 -0.005 0.000 0.207 114 K C 1.585 178.194 176.600 0.014 0.000 1.048 114 K CA 0.977 57.278 56.287 0.022 0.000 0.930 114 K CB -0.097 32.424 32.500 0.035 0.000 0.716 114 K HN 0.156 nan 8.250 nan 0.000 0.444 115 V N -2.536 117.381 119.914 0.005 0.000 3.542 115 V HA 0.243 4.360 4.120 -0.005 0.000 0.296 115 V C -0.325 175.773 176.094 0.006 0.000 1.364 115 V CA -0.022 62.275 62.300 -0.005 0.000 1.118 115 V CB -0.664 31.139 31.823 -0.034 0.000 0.972 115 V HN 0.350 nan 8.190 nan 0.000 0.430 116 E N 0.985 121.193 120.200 0.013 0.000 2.320 116 E HA -0.254 4.093 4.350 -0.005 0.000 0.234 116 E C 1.340 177.956 176.600 0.027 0.000 1.183 116 E CA 0.448 56.859 56.400 0.019 0.000 0.713 116 E CB -1.607 28.103 29.700 0.017 0.000 1.226 116 E HN 1.293 nan 8.360 nan 0.000 0.382 117 G N 0.528 109.347 108.800 0.033 0.000 2.196 117 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.268 117 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.268 117 G C 0.150 175.094 174.900 0.073 0.000 0.975 117 G CA 0.428 45.560 45.100 0.054 0.000 0.648 117 G HN 0.441 nan 8.290 nan 0.000 0.538 118 N N 0.128 118.859 118.700 0.051 0.000 2.401 118 N HA 0.287 5.024 4.740 -0.005 0.000 0.255 118 N C 1.102 176.655 175.510 0.073 0.000 1.110 118 N CA -0.299 52.791 53.050 0.066 0.000 0.949 118 N CB 0.125 38.635 38.487 0.037 0.000 1.110 118 N HN 0.114 nan 8.380 nan 0.000 0.490 119 F N 3.566 123.519 119.950 0.005 0.000 2.134 119 F HA -0.116 4.408 4.527 -0.005 0.000 0.299 119 F C 2.014 177.814 175.800 -0.000 0.000 1.097 119 F CA 1.309 59.310 58.000 0.002 0.000 1.264 119 F CB 0.363 39.363 39.000 -0.001 0.000 1.001 119 F HN 0.514 nan 8.300 nan 0.000 0.479 120 E N 0.336 120.636 120.200 0.167 0.000 2.118 120 E HA -0.231 4.116 4.350 -0.005 0.000 0.195 120 E C 1.801 178.387 176.600 -0.024 0.000 0.992 120 E CA 1.507 57.953 56.400 0.076 0.000 0.804 120 E CB -0.776 28.972 29.700 0.080 0.000 0.741 120 E HN 0.628 nan 8.360 nan 0.000 0.458 121 N N -0.104 118.577 118.700 -0.031 0.000 2.270 121 N HA -0.086 4.651 4.740 -0.005 0.000 0.181 121 N C 1.937 177.381 175.510 -0.109 0.000 1.016 121 N CA 0.656 53.675 53.050 -0.052 0.000 0.870 121 N CB -0.126 38.346 38.487 -0.024 0.000 0.979 121 N HN 0.139 nan 8.380 nan 0.000 0.431 122 G N 1.670 110.351 108.800 -0.198 0.000 2.446 122 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 122 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 122 G C 1.465 176.189 174.900 -0.293 0.000 1.168 122 G CA 0.547 45.466 45.100 -0.302 0.000 0.771 122 G HN 0.180 nan 8.290 nan 0.000 0.551 123 I N 0.362 120.748 120.570 -0.307 0.000 2.142 123 I HA -0.160 4.007 4.170 -0.005 0.000 0.240 123 I C 2.734 178.785 176.117 -0.110 0.000 1.078 123 I CA 1.412 62.604 61.300 -0.179 0.000 1.343 123 I CB -0.328 37.623 38.000 -0.082 0.000 1.046 123 I HN 0.210 nan 8.210 nan 0.000 0.405 124 E N 0.445 120.593 120.200 -0.086 0.000 2.118 124 E HA -0.261 4.086 4.350 -0.005 0.000 0.195 124 E C 2.083 178.634 176.600 -0.081 0.000 0.992 124 E CA 1.097 57.458 56.400 -0.064 0.000 0.804 124 E CB -0.097 29.578 29.700 -0.043 0.000 0.741 124 E HN 0.267 nan 8.360 nan 0.000 0.458 125 L N 0.659 121.822 121.223 -0.100 0.000 2.046 125 L HA -0.108 4.229 4.340 -0.005 0.000 0.208 125 L C 2.128 178.905 176.870 -0.154 0.000 1.077 125 L CA 2.048 56.816 54.840 -0.121 0.000 0.747 125 L CB -0.726 41.269 42.059 -0.106 0.000 0.896 125 L HN 0.043 nan 8.230 nan 0.000 0.432 126 A N -0.715 122.024 122.820 -0.135 0.000 1.972 126 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 126 A C 2.478 179.999 177.584 -0.104 0.000 1.169 126 A CA 1.636 53.600 52.037 -0.121 0.000 0.635 126 A CB -0.534 18.405 19.000 -0.102 0.000 0.810 126 A HN 0.480 nan 8.150 nan 0.000 0.446 127 R N -0.592 119.855 120.500 -0.088 0.000 2.066 127 R HA -0.116 4.221 4.340 -0.005 0.000 0.232 127 R C 2.355 178.606 176.300 -0.082 0.000 1.131 127 R CA 1.613 57.672 56.100 -0.069 0.000 0.955 127 R CB -0.253 30.017 30.300 -0.050 0.000 0.851 127 R HN 0.591 nan 8.270 nan 0.000 0.432 128 K N 0.741 121.080 120.400 -0.102 0.000 2.113 128 K HA -0.167 4.150 4.320 -0.005 0.000 0.208 128 K C 1.953 178.460 176.600 -0.155 0.000 1.047 128 K CA 1.425 57.644 56.287 -0.114 0.000 0.928 128 K CB -0.066 32.359 32.500 -0.126 0.000 0.716 128 K HN 0.125 nan 8.250 nan 0.000 0.446 129 I N 0.869 121.312 120.570 -0.212 0.000 2.233 129 I HA -0.257 3.910 4.170 -0.005 0.000 0.243 129 I C 2.222 178.265 176.117 -0.122 0.000 1.093 129 I CA 1.194 62.359 61.300 -0.225 0.000 1.380 129 I CB -0.083 37.766 38.000 -0.253 0.000 1.067 129 I HN 0.130 nan 8.210 nan 0.000 0.413 130 K N 0.381 120.723 120.400 -0.096 0.000 2.009 130 K HA -0.269 4.048 4.320 -0.005 0.000 0.210 130 K C 2.164 178.731 176.600 -0.055 0.000 1.049 130 K CA 1.685 57.931 56.287 -0.068 0.000 0.929 130 K CB -0.282 32.187 32.500 -0.053 0.000 0.714 130 K HN 0.346 nan 8.250 nan 0.000 0.440 131 Q N 0.444 120.213 119.800 -0.052 0.000 2.135 131 Q HA -0.212 4.125 4.340 -0.005 0.000 0.204 131 Q C 2.135 178.116 176.000 -0.030 0.000 0.981 131 Q CA 1.574 57.355 55.803 -0.037 0.000 0.856 131 Q CB 0.042 28.759 28.738 -0.034 0.000 0.902 131 Q HN 0.362 nan 8.270 nan 0.000 0.425 132 E N 0.595 120.773 120.200 -0.037 0.000 2.028 132 E HA -0.185 4.163 4.350 -0.005 0.000 0.190 132 E C 1.890 178.477 176.600 -0.021 0.000 0.984 132 E CA 0.864 57.254 56.400 -0.017 0.000 0.800 132 E CB -0.067 29.635 29.700 0.004 0.000 0.758 132 E HN 0.313 nan 8.360 nan 0.000 0.448 133 I N 0.922 121.467 120.570 -0.041 0.000 2.151 133 I HA -0.295 3.872 4.170 -0.005 0.000 0.243 133 I C 2.640 178.735 176.117 -0.035 0.000 1.080 133 I CA 0.817 62.082 61.300 -0.059 0.000 1.339 133 I CB -0.303 37.631 38.000 -0.111 0.000 1.039 133 I HN 0.253 nan 8.210 nan 0.000 0.409 134 L N 1.007 122.212 121.223 -0.029 0.000 2.012 134 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 134 L C 2.509 179.379 176.870 -0.001 0.000 1.073 134 L CA 2.184 57.018 54.840 -0.010 0.000 0.748 134 L CB -0.511 41.540 42.059 -0.013 0.000 0.891 134 L HN 0.263 nan 8.230 nan 0.000 0.431 135 E N -0.265 119.931 120.200 -0.006 0.000 2.028 135 E HA -0.224 4.124 4.350 -0.005 0.000 0.191 135 E C 2.181 178.780 176.600 -0.001 0.000 0.988 135 E CA 1.790 58.189 56.400 -0.002 0.000 0.799 135 E CB -0.164 29.533 29.700 -0.004 0.000 0.755 135 E HN 0.432 nan 8.360 nan 0.000 0.447 136 K N -0.664 119.732 120.400 -0.006 0.000 2.116 136 K HA -0.005 4.312 4.320 -0.005 0.000 0.203 136 K C 1.529 178.120 176.600 -0.016 0.000 1.052 136 K CA 1.238 57.516 56.287 -0.014 0.000 0.952 136 K CB 0.200 32.689 32.500 -0.018 0.000 0.729 136 K HN 0.061 nan 8.250 nan 0.000 0.446 137 E N -0.085 120.117 120.200 0.003 0.000 2.539 137 E HA 0.069 4.416 4.350 -0.005 0.000 0.215 137 E C -0.444 176.240 176.600 0.139 0.000 0.965 137 E CA 0.118 56.546 56.400 0.047 0.000 1.019 137 E CB 0.970 30.693 29.700 0.038 0.000 1.059 137 E HN 0.038 nan 8.360 nan 0.000 0.496 138 K N 0.692 121.139 120.400 0.078 0.000 3.129 138 K HA -0.149 4.169 4.320 -0.005 0.000 0.273 138 K C -0.413 176.236 176.600 0.082 0.000 1.123 138 K CA 0.432 56.762 56.287 0.073 0.000 0.800 138 K CB -0.846 31.702 32.500 0.080 0.000 1.238 138 K HN 0.066 nan 8.250 nan 0.000 0.492 139 I N 0.962 121.574 120.570 0.070 0.000 2.441 139 I HA 0.192 4.359 4.170 -0.005 0.000 0.295 139 I C 1.091 177.214 176.117 0.010 0.000 0.994 139 I CA -0.534 60.799 61.300 0.056 0.000 1.144 139 I CB 1.475 39.513 38.000 0.064 0.000 1.314 139 I HN 0.151 nan 8.210 nan 0.000 0.445 140 T N 3.555 118.124 114.554 0.026 0.000 2.856 140 T HA 0.679 5.027 4.350 -0.005 0.000 0.292 140 T C -0.048 174.658 174.700 0.010 0.000 0.980 140 T CA -0.599 61.508 62.100 0.012 0.000 1.091 140 T CB 1.483 70.365 68.868 0.023 0.000 0.936 140 T HN 0.512 nan 8.240 nan 0.000 0.503 141 V N -0.267 119.642 119.914 -0.010 0.000 3.074 141 V HA 0.876 4.993 4.120 -0.005 0.000 0.314 141 V C -0.410 175.676 176.094 -0.013 0.000 1.117 141 V CA -0.919 61.384 62.300 0.004 0.000 1.014 141 V CB 1.931 33.755 31.823 0.000 0.000 1.057 141 V HN 0.994 nan 8.190 nan 0.000 0.438 142 T N 2.682 117.221 114.554 -0.027 0.000 2.797 142 T HA 0.704 5.052 4.350 -0.005 0.000 0.279 142 T C -0.202 174.471 174.700 -0.046 0.000 0.991 142 T CA -0.278 61.807 62.100 -0.025 0.000 0.979 142 T CB 1.285 70.146 68.868 -0.012 0.000 0.943 142 T HN 1.366 nan 8.240 nan 0.000 0.444 143 V N 0.463 120.363 119.914 -0.024 0.000 2.881 143 V HA 1.072 5.190 4.120 -0.005 0.000 0.316 143 V C 0.071 176.191 176.094 0.043 0.000 1.070 143 V CA -0.928 61.360 62.300 -0.020 0.000 0.976 143 V CB 1.772 33.568 31.823 -0.045 0.000 1.038 143 V HN 0.997 nan 8.190 nan 0.000 0.446 144 G N 1.241 110.095 108.800 0.090 0.000 2.723 144 G HA2 0.602 4.559 3.960 -0.005 0.000 0.295 144 G HA3 0.602 4.559 3.960 -0.005 0.000 0.295 144 G C -1.327 173.618 174.900 0.076 0.000 1.464 144 G CA -0.539 44.616 45.100 0.092 0.000 1.012 144 G HN 0.993 nan 8.290 nan 0.000 0.522 145 V N 1.192 121.130 119.914 0.040 0.000 2.398 145 V HA 0.864 4.981 4.120 -0.005 0.000 0.286 145 V C 0.433 176.617 176.094 0.151 0.000 1.026 145 V CA -0.206 62.103 62.300 0.014 0.000 0.868 145 V CB 0.673 32.414 31.823 -0.137 0.000 0.982 145 V HN 1.257 nan 8.190 nan 0.000 0.443 146 A N 5.691 128.623 122.820 0.188 0.000 2.610 146 A HA 0.830 5.147 4.320 -0.005 0.000 0.291 146 A C -2.706 175.029 177.584 0.252 0.000 1.086 146 A CA -1.159 51.012 52.037 0.223 0.000 0.677 146 A CB 1.540 20.571 19.000 0.052 0.000 1.278 146 A HN 0.499 nan 8.150 nan 0.000 0.414 147 P HA -0.032 nan 4.420 nan 0.000 0.222 147 P C 0.039 177.426 177.300 0.146 0.000 1.147 147 P CA 1.876 65.068 63.100 0.154 0.000 0.790 147 P CB -0.024 31.715 31.700 0.065 0.000 0.780 148 N N -3.656 115.131 118.700 0.145 0.000 3.039 148 N HA 0.215 4.952 4.740 -0.005 0.000 0.257 148 N C 0.242 175.856 175.510 0.172 0.000 1.497 148 N CA -0.923 52.245 53.050 0.197 0.000 0.861 148 N CB 0.560 39.253 38.487 0.343 0.000 1.479 148 N HN -0.437 nan 8.380 nan 0.000 0.547 149 K N -0.221 120.304 120.400 0.208 0.000 2.025 149 K HA 0.173 4.491 4.320 -0.005 0.000 0.207 149 K C 1.441 178.070 176.600 0.049 0.000 1.049 149 K CA 1.538 57.887 56.287 0.105 0.000 0.933 149 K CB -0.388 32.023 32.500 -0.149 0.000 0.714 149 K HN 0.483 nan 8.250 nan 0.000 0.438 150 I N 1.057 121.562 120.570 -0.109 0.000 2.179 150 I HA -0.289 3.878 4.170 -0.005 0.000 0.242 150 I C 2.123 178.166 176.117 -0.123 0.000 1.088 150 I CA 1.210 62.391 61.300 -0.198 0.000 1.357 150 I CB -0.266 37.463 38.000 -0.452 0.000 1.051 150 I HN 0.138 nan 8.210 nan 0.000 0.409 151 L N 0.533 121.693 121.223 -0.103 0.000 2.083 151 L HA -0.201 4.136 4.340 -0.005 0.000 0.209 151 L C 2.861 179.682 176.870 -0.081 0.000 1.083 151 L CA 1.258 56.053 54.840 -0.075 0.000 0.752 151 L CB -0.752 41.251 42.059 -0.093 0.000 0.899 151 L HN 0.250 nan 8.230 nan 0.000 0.433 152 A N -0.081 122.727 122.820 -0.020 0.000 1.877 152 A HA -0.236 4.081 4.320 -0.005 0.000 0.216 152 A C 2.436 179.968 177.584 -0.086 0.000 1.186 152 A CA 1.769 53.819 52.037 0.021 0.000 0.620 152 A CB -0.422 18.672 19.000 0.157 0.000 0.822 152 A HN 0.272 nan 8.150 nan 0.000 0.443 153 K N -0.314 119.911 120.400 -0.291 0.000 2.026 153 K HA -0.110 4.207 4.320 -0.005 0.000 0.208 153 K C 1.889 178.345 176.600 -0.239 0.000 1.048 153 K CA 1.689 57.584 56.287 -0.653 0.000 0.929 153 K CB -0.340 31.761 32.500 -0.665 0.000 0.713 153 K HN 0.531 nan 8.250 nan 0.000 0.439 154 I N 0.733 121.242 120.570 -0.102 0.000 2.208 154 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 154 I C 2.388 178.555 176.117 0.084 0.000 1.097 154 I CA 0.760 62.074 61.300 0.023 0.000 1.363 154 I CB -0.172 37.901 38.000 0.120 0.000 1.051 154 I HN 0.193 nan 8.210 nan 0.000 0.413 155 I N 0.723 121.315 120.570 0.037 0.000 2.439 155 I HA -0.149 4.019 4.170 -0.005 0.000 0.251 155 I C 2.474 178.627 176.117 0.059 0.000 1.139 155 I CA 1.204 62.529 61.300 0.042 0.000 1.438 155 I CB -0.360 37.573 38.000 -0.112 0.000 1.085 155 I HN 0.116 nan 8.210 nan 0.000 0.427 156 A N 0.114 122.976 122.820 0.069 0.000 1.845 156 A HA -0.229 4.088 4.320 -0.005 0.000 0.215 156 A C 2.037 179.670 177.584 0.082 0.000 1.195 156 A CA 2.066 54.170 52.037 0.113 0.000 0.616 156 A CB -1.004 18.159 19.000 0.270 0.000 0.832 156 A HN 0.442 nan 8.150 nan 0.000 0.443 157 D N -0.073 120.364 120.400 0.063 0.000 2.172 157 D HA -0.164 4.473 4.640 -0.005 0.000 0.196 157 D C 1.667 177.996 176.300 0.047 0.000 0.999 157 D CA 1.402 55.427 54.000 0.041 0.000 0.856 157 D CB -0.237 40.573 40.800 0.017 0.000 0.934 157 D HN 0.480 nan 8.370 nan 0.000 0.453 158 K N -0.025 120.416 120.400 0.068 0.000 2.432 158 K HA 0.081 4.399 4.320 -0.005 0.000 0.196 158 K C 1.175 177.815 176.600 0.066 0.000 1.038 158 K CA 0.327 56.660 56.287 0.076 0.000 0.986 158 K CB 0.416 32.989 32.500 0.122 0.000 0.782 158 K HN -0.007 nan 8.250 nan 0.000 0.485 159 S N 0.418 116.153 115.700 0.059 0.000 2.603 159 S HA 0.132 4.599 4.470 -0.005 0.000 0.232 159 S C -0.009 174.615 174.600 0.041 0.000 1.016 159 S CA -0.315 57.916 58.200 0.051 0.000 0.976 159 S CB 0.572 63.801 63.200 0.048 0.000 0.921 159 S HN 0.143 nan 8.310 nan 0.000 0.516 160 K N 3.208 123.629 120.400 0.035 0.000 2.469 160 K HA 0.158 4.475 4.320 -0.005 0.000 0.274 160 K C -2.294 174.338 176.600 0.054 0.000 0.983 160 K CA -0.580 55.721 56.287 0.024 0.000 0.974 160 K CB -0.009 32.488 32.500 -0.005 0.000 0.913 160 K HN 0.169 nan 8.250 nan 0.000 0.493 161 P HA 0.145 nan 4.420 nan 0.000 0.285 161 P C -0.738 176.586 177.300 0.040 0.000 1.280 161 P CA -0.585 62.551 63.100 0.060 0.000 0.862 161 P CB 0.617 32.409 31.700 0.153 0.000 1.153 162 N N -1.231 117.483 118.700 0.024 0.000 2.716 162 N HA -0.144 4.593 4.740 -0.005 0.000 0.250 162 N C 0.098 175.613 175.510 0.008 0.000 1.033 162 N CA 1.256 54.313 53.050 0.012 0.000 0.727 162 N CB -1.320 37.173 38.487 0.011 0.000 0.950 162 N HN 0.756 nan 8.380 nan 0.000 0.541 163 G N -0.868 107.938 108.800 0.010 0.000 2.753 163 G HA2 0.699 4.656 3.960 -0.005 0.000 0.285 163 G HA3 0.699 4.656 3.960 -0.005 0.000 0.285 163 G C -1.052 173.853 174.900 0.009 0.000 1.344 163 G CA -0.461 44.647 45.100 0.014 0.000 1.050 163 G HN 0.504 nan 8.290 nan 0.000 0.532 164 L N 0.696 121.927 121.223 0.014 0.000 2.573 164 L HA 0.650 4.987 4.340 -0.005 0.000 0.260 164 L C 0.086 176.970 176.870 0.023 0.000 0.997 164 L CA -0.714 54.133 54.840 0.011 0.000 0.890 164 L CB 0.976 43.034 42.059 -0.001 0.000 1.179 164 L HN 0.759 nan 8.230 nan 0.000 0.439 165 G N 3.299 112.117 108.800 0.030 0.000 2.377 165 G HA2 0.607 4.564 3.960 -0.005 0.000 0.299 165 G HA3 0.607 4.564 3.960 -0.005 0.000 0.299 165 G C -1.315 173.599 174.900 0.023 0.000 1.150 165 G CA -0.416 44.702 45.100 0.031 0.000 0.847 165 G HN 0.446 nan 8.290 nan 0.000 0.501 166 V N 2.897 122.822 119.914 0.019 0.000 2.638 166 V HA 0.489 4.607 4.120 -0.005 0.000 0.306 166 V C -0.431 175.642 176.094 -0.035 0.000 1.052 166 V CA -0.553 61.781 62.300 0.057 0.000 0.885 166 V CB 1.817 33.709 31.823 0.115 0.000 0.999 166 V HN 0.662 nan 8.190 nan 0.000 0.424 167 I N 4.761 125.305 120.570 -0.043 0.000 2.439 167 I HA 0.519 4.686 4.170 -0.005 0.000 0.283 167 I C 0.003 175.977 176.117 -0.239 0.000 1.023 167 I CA -0.518 60.649 61.300 -0.221 0.000 1.100 167 I CB 1.723 39.442 38.000 -0.467 0.000 1.238 167 I HN 0.444 nan 8.210 nan 0.000 0.445 168 R N 6.911 127.189 120.500 -0.371 0.000 2.404 168 R HA 0.320 4.657 4.340 -0.005 0.000 0.291 168 R C -1.472 174.495 176.300 -0.556 0.000 1.025 168 R CA -1.521 54.097 56.100 -0.803 0.000 0.991 168 R CB 1.155 31.152 30.300 -0.505 0.000 1.053 168 R HN 0.335 nan 8.270 nan 0.000 0.479 169 P HA -0.150 nan 4.420 nan 0.000 0.220 169 P C 0.791 177.977 177.300 -0.189 0.000 1.148 169 P CA 1.405 64.330 63.100 -0.292 0.000 0.803 169 P CB 0.064 31.630 31.700 -0.223 0.000 0.782 170 T N -3.422 111.008 114.554 -0.206 0.000 3.194 170 T HA 0.119 4.466 4.350 -0.005 0.000 0.251 170 T C 0.857 175.502 174.700 -0.092 0.000 1.132 170 T CA 0.252 62.281 62.100 -0.118 0.000 1.028 170 T CB -0.511 68.300 68.868 -0.096 0.000 0.976 170 T HN 0.279 nan 8.240 nan 0.000 0.535 171 E N -0.430 119.706 120.200 -0.107 0.000 2.801 171 E HA 0.214 4.561 4.350 -0.005 0.000 0.212 171 E C 1.267 177.855 176.600 -0.021 0.000 0.963 171 E CA -0.148 56.220 56.400 -0.054 0.000 1.247 171 E CB 0.524 30.193 29.700 -0.051 0.000 1.076 171 E HN 0.213 nan 8.360 nan 0.000 0.504 172 V N 1.111 121.000 119.914 -0.043 0.000 2.469 172 V HA -0.300 3.818 4.120 -0.005 0.000 0.251 172 V C 2.212 178.352 176.094 0.077 0.000 1.064 172 V CA 2.305 64.608 62.300 0.005 0.000 1.066 172 V CB 0.110 31.916 31.823 -0.028 0.000 0.667 172 V HN 0.179 nan 8.190 nan 0.000 0.461 173 Q N -0.053 119.769 119.800 0.038 0.000 2.167 173 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 173 Q C 1.829 177.854 176.000 0.043 0.000 0.970 173 Q CA 2.100 57.925 55.803 0.035 0.000 0.855 173 Q CB -0.358 28.387 28.738 0.012 0.000 0.911 173 Q HN 0.693 nan 8.270 nan 0.000 0.438 174 D N -1.102 119.330 120.400 0.053 0.000 2.224 174 D HA -0.110 4.527 4.640 -0.005 0.000 0.205 174 D C 1.313 177.659 176.300 0.076 0.000 0.965 174 D CA 0.523 54.552 54.000 0.049 0.000 0.852 174 D CB -0.079 40.748 40.800 0.044 0.000 0.947 174 D HN 0.266 nan 8.370 nan 0.000 0.494 175 F N 1.078 121.010 119.950 -0.030 0.000 2.187 175 F HA 0.017 4.542 4.527 -0.003 0.000 0.295 175 F C 2.058 177.838 175.800 -0.034 0.000 1.091 175 F CA 0.765 58.747 58.000 -0.029 0.000 1.308 175 F CB -0.072 38.910 39.000 -0.029 0.000 1.030 175 F HN -0.173 nan 8.300 nan 0.000 0.487 176 L N -0.050 121.231 121.223 0.097 0.000 2.465 176 L HA -0.119 4.218 4.340 -0.005 0.000 0.224 176 L C 1.647 178.475 176.870 -0.070 0.000 1.145 176 L CA 0.905 55.745 54.840 -0.000 0.000 0.834 176 L CB -0.715 41.373 42.059 0.050 0.000 0.944 176 L HN 0.240 nan 8.230 nan 0.000 0.451 177 N N -0.554 118.108 118.700 -0.064 0.000 2.333 177 N HA -0.094 4.644 4.740 -0.005 0.000 0.178 177 N C 1.203 176.649 175.510 -0.107 0.000 1.018 177 N CA 0.476 53.486 53.050 -0.068 0.000 0.882 177 N CB 0.341 38.804 38.487 -0.040 0.000 0.984 177 N HN 0.240 nan 8.380 nan 0.000 0.434 178 E N 0.475 120.575 120.200 -0.166 0.000 2.481 178 E HA 0.062 4.410 4.350 -0.005 0.000 0.198 178 E C -0.206 176.238 176.600 -0.261 0.000 1.027 178 E CA -0.198 56.091 56.400 -0.184 0.000 0.900 178 E CB 0.221 29.820 29.700 -0.168 0.000 0.993 178 E HN 0.169 nan 8.360 nan 0.000 0.482 179 L N 2.771 123.790 121.223 -0.339 0.000 2.418 179 L HA 0.091 4.428 4.340 -0.005 0.000 0.274 179 L C -0.247 176.500 176.870 -0.206 0.000 1.135 179 L CA 0.009 54.626 54.840 -0.371 0.000 0.870 179 L CB 0.314 42.123 42.059 -0.417 0.000 1.154 179 L HN -0.231 nan 8.230 nan 0.000 0.462 180 D N 3.126 123.424 120.400 -0.169 0.000 2.362 180 D HA 0.060 4.697 4.640 -0.005 0.000 0.242 180 D C 1.140 177.386 176.300 -0.090 0.000 1.132 180 D CA 0.015 53.951 54.000 -0.108 0.000 0.907 180 D CB 0.976 41.726 40.800 -0.083 0.000 1.195 180 D HN 0.545 nan 8.370 nan 0.000 0.429 181 I N 1.392 121.922 120.570 -0.068 0.000 2.439 181 I HA -0.186 3.981 4.170 -0.005 0.000 0.251 181 I C 1.335 177.428 176.117 -0.040 0.000 1.139 181 I CA 1.239 62.506 61.300 -0.056 0.000 1.438 181 I CB -0.175 37.797 38.000 -0.045 0.000 1.085 181 I HN 0.426 nan 8.210 nan 0.000 0.427 182 D N -0.525 119.853 120.400 -0.036 0.000 2.277 182 D HA -0.168 4.469 4.640 -0.005 0.000 0.208 182 D C 1.486 177.774 176.300 -0.020 0.000 0.962 182 D CA 0.789 54.775 54.000 -0.023 0.000 0.865 182 D CB -0.743 40.044 40.800 -0.021 0.000 0.939 182 D HN 0.384 nan 8.370 nan 0.000 0.510 183 E N -0.208 119.972 120.200 -0.032 0.000 2.365 183 E HA 0.200 4.547 4.350 -0.005 0.000 0.188 183 E C -0.148 176.443 176.600 -0.016 0.000 1.102 183 E CA -0.088 56.297 56.400 -0.025 0.000 0.927 183 E CB 0.025 29.700 29.700 -0.042 0.000 1.073 183 E HN 0.448 nan 8.360 nan 0.000 0.467 184 I N 1.213 121.777 120.570 -0.011 0.000 2.378 184 I HA 0.262 4.429 4.170 -0.005 0.000 0.291 184 I C -2.324 173.820 176.117 0.045 0.000 0.992 184 I CA -3.001 58.302 61.300 0.004 0.000 1.154 184 I CB 1.534 39.521 38.000 -0.023 0.000 1.315 184 I HN -0.281 nan 8.210 nan 0.000 0.448 185 P HA 0.013 nan 4.420 nan 0.000 0.260 185 P C 0.876 178.246 177.300 0.115 0.000 1.172 185 P CA 0.978 64.117 63.100 0.065 0.000 0.760 185 P CB 0.457 32.190 31.700 0.055 0.000 0.773 186 G N 3.143 111.970 108.800 0.044 0.000 2.234 186 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.235 186 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.235 186 G C 0.053 174.984 174.900 0.052 0.000 0.997 186 G CA -0.470 44.647 45.100 0.028 0.000 0.623 186 G HN 0.496 nan 8.290 nan 0.000 0.514 187 I N 2.663 123.270 120.570 0.063 0.000 2.330 187 I HA 0.554 4.722 4.170 -0.005 0.000 0.286 187 I C 1.171 177.298 176.117 0.017 0.000 1.025 187 I CA 0.205 61.527 61.300 0.037 0.000 1.197 187 I CB 0.311 38.330 38.000 0.032 0.000 1.358 187 I HN 0.190 nan 8.210 nan 0.000 0.467 188 G N 3.746 112.552 108.800 0.009 0.000 2.782 188 G HA2 0.296 4.253 3.960 -0.005 0.000 0.201 188 G HA3 0.296 4.253 3.960 -0.005 0.000 0.201 188 G C 0.881 175.781 174.900 0.000 0.000 1.374 188 G CA 0.279 45.381 45.100 0.004 0.000 1.039 188 G HN 0.525 nan 8.290 nan 0.000 0.576 189 S N -1.371 114.328 115.700 -0.001 0.000 2.428 189 S HA -0.065 4.403 4.470 -0.005 0.000 0.230 189 S C 2.095 176.693 174.600 -0.004 0.000 1.014 189 S CA 1.345 59.544 58.200 -0.003 0.000 0.957 189 S CB -0.135 63.064 63.200 -0.002 0.000 0.784 189 S HN 0.217 nan 8.310 nan 0.000 0.499 190 V N 1.964 121.876 119.914 -0.003 0.000 2.331 190 V HA 0.063 4.180 4.120 -0.005 0.000 0.242 190 V C 2.521 178.612 176.094 -0.005 0.000 1.034 190 V CA 1.296 63.594 62.300 -0.004 0.000 1.027 190 V CB -0.844 30.976 31.823 -0.004 0.000 0.667 190 V HN 0.415 nan 8.190 nan 0.000 0.457 191 L N 0.398 121.619 121.223 -0.003 0.000 2.191 191 L HA -0.119 4.218 4.340 -0.005 0.000 0.212 191 L C 2.728 179.594 176.870 -0.006 0.000 1.103 191 L CA 1.267 56.105 54.840 -0.004 0.000 0.769 191 L CB -0.785 41.276 42.059 0.003 0.000 0.908 191 L HN 0.373 nan 8.230 nan 0.000 0.438 192 A N 0.275 123.091 122.820 -0.006 0.000 1.877 192 A HA -0.250 4.067 4.320 -0.005 0.000 0.216 192 A C 2.491 180.067 177.584 -0.012 0.000 1.186 192 A CA 1.730 53.761 52.037 -0.010 0.000 0.620 192 A CB -0.599 18.395 19.000 -0.010 0.000 0.822 192 A HN 0.334 nan 8.150 nan 0.000 0.443 193 R N -0.239 120.255 120.500 -0.010 0.000 2.091 193 R HA -0.124 4.214 4.340 -0.005 0.000 0.238 193 R C 2.239 178.532 176.300 -0.012 0.000 1.136 193 R CA 1.727 57.820 56.100 -0.011 0.000 0.959 193 R CB -0.285 30.010 30.300 -0.009 0.000 0.856 193 R HN 0.546 nan 8.270 nan 0.000 0.437 194 R N -0.007 120.485 120.500 -0.012 0.000 2.115 194 R HA 0.019 4.357 4.340 -0.005 0.000 0.226 194 R C 2.345 178.635 176.300 -0.017 0.000 1.100 194 R CA 0.900 56.992 56.100 -0.014 0.000 0.980 194 R CB -0.098 30.194 30.300 -0.014 0.000 0.875 194 R HN 0.248 nan 8.270 nan 0.000 0.445 195 L N 0.723 121.935 121.223 -0.018 0.000 2.217 195 L HA -0.081 4.256 4.340 -0.005 0.000 0.211 195 L C 1.228 178.086 176.870 -0.020 0.000 1.107 195 L CA 0.650 55.477 54.840 -0.021 0.000 0.783 195 L CB -0.258 41.788 42.059 -0.023 0.000 0.919 195 L HN 0.156 nan 8.230 nan 0.000 0.442 196 N N 0.276 118.966 118.700 -0.018 0.000 2.571 196 N HA -0.114 4.623 4.740 -0.005 0.000 0.189 196 N C 1.117 176.618 175.510 -0.015 0.000 1.154 196 N CA 0.683 53.723 53.050 -0.017 0.000 0.907 196 N CB 0.069 38.546 38.487 -0.016 0.000 0.977 196 N HN 0.476 nan 8.380 nan 0.000 0.449 197 E N -0.283 119.908 120.200 -0.015 0.000 2.479 197 E HA 0.158 4.506 4.350 -0.005 0.000 0.193 197 E C 1.162 177.754 176.600 -0.013 0.000 1.049 197 E CA 0.028 56.420 56.400 -0.013 0.000 0.870 197 E CB 0.416 30.109 29.700 -0.013 0.000 0.944 197 E HN 0.222 nan 8.360 nan 0.000 0.492 198 L N -0.918 120.297 121.223 -0.015 0.000 2.731 198 L HA 0.261 4.599 4.340 -0.005 0.000 0.240 198 L C 0.717 177.579 176.870 -0.013 0.000 1.120 198 L CA 0.122 54.954 54.840 -0.014 0.000 0.913 198 L CB 0.941 42.990 42.059 -0.016 0.000 1.213 198 L HN 0.221 nan 8.230 nan 0.000 0.515 199 G N 1.613 110.404 108.800 -0.015 0.000 2.303 199 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.260 199 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.260 199 G C -0.154 174.735 174.900 -0.018 0.000 1.106 199 G CA -0.193 44.898 45.100 -0.015 0.000 0.900 199 G HN 0.252 nan 8.290 nan 0.000 0.495 200 I N 0.234 120.791 120.570 -0.021 0.000 2.388 200 I HA 0.292 4.460 4.170 -0.005 0.000 0.281 200 I C 1.140 177.240 176.117 -0.029 0.000 1.046 200 I CA -0.557 60.728 61.300 -0.025 0.000 1.187 200 I CB 1.266 39.250 38.000 -0.026 0.000 1.351 200 I HN 0.231 nan 8.210 nan 0.000 0.472 201 Q N 3.465 123.246 119.800 -0.032 0.000 2.304 201 Q HA 0.186 4.524 4.340 -0.005 0.000 0.204 201 Q C 0.174 176.145 176.000 -0.047 0.000 0.936 201 Q CA 0.670 56.452 55.803 -0.036 0.000 0.878 201 Q CB 0.627 29.345 28.738 -0.033 0.000 0.983 201 Q HN 0.513 nan 8.270 nan 0.000 0.516 202 K N -0.095 120.274 120.400 -0.051 0.000 2.258 202 K HA 0.195 4.512 4.320 -0.005 0.000 0.236 202 K C 0.336 176.898 176.600 -0.064 0.000 1.008 202 K CA -0.501 55.746 56.287 -0.066 0.000 0.869 202 K CB 1.406 33.864 32.500 -0.069 0.000 1.171 202 K HN -0.131 nan 8.250 nan 0.000 0.447 203 L N 1.691 122.866 121.223 -0.080 0.000 2.027 203 L HA -0.061 4.277 4.340 -0.005 0.000 0.206 203 L C 2.054 178.891 176.870 -0.055 0.000 1.074 203 L CA 1.744 56.538 54.840 -0.075 0.000 0.745 203 L CB -0.261 41.742 42.059 -0.093 0.000 0.898 203 L HN 0.534 nan 8.230 nan 0.000 0.433 204 R N -0.199 120.269 120.500 -0.052 0.000 2.153 204 R HA -0.229 4.108 4.340 -0.005 0.000 0.252 204 R C 1.850 178.135 176.300 -0.025 0.000 1.158 204 R CA 1.705 57.784 56.100 -0.036 0.000 0.975 204 R CB -0.711 29.567 30.300 -0.036 0.000 0.871 204 R HN 0.523 nan 8.270 nan 0.000 0.450 205 D N 0.646 121.029 120.400 -0.028 0.000 2.149 205 D HA -0.188 4.450 4.640 -0.005 0.000 0.198 205 D C 1.864 178.158 176.300 -0.010 0.000 0.990 205 D CA 1.549 55.537 54.000 -0.020 0.000 0.839 205 D CB -0.372 40.414 40.800 -0.024 0.000 0.948 205 D HN 0.456 nan 8.370 nan 0.000 0.460 206 I N -1.382 119.181 120.570 -0.011 0.000 2.335 206 I HA -0.238 3.929 4.170 -0.005 0.000 0.251 206 I C 2.208 178.343 176.117 0.028 0.000 1.129 206 I CA 1.119 62.422 61.300 0.006 0.000 1.402 206 I CB -0.572 37.428 38.000 0.001 0.000 1.069 206 I HN -0.102 nan 8.210 nan 0.000 0.424 207 L N 1.662 122.896 121.223 0.018 0.000 2.081 207 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 207 L C 2.869 179.753 176.870 0.022 0.000 1.080 207 L CA 1.947 56.800 54.840 0.022 0.000 0.754 207 L CB -0.696 41.366 42.059 0.006 0.000 0.893 207 L HN 0.575 nan 8.230 nan 0.000 0.433 208 S N -2.110 113.598 115.700 0.014 0.000 2.496 208 S HA 0.047 4.514 4.470 -0.005 0.000 0.224 208 S C 0.911 175.522 174.600 0.019 0.000 0.996 208 S CA -0.050 58.157 58.200 0.012 0.000 0.927 208 S CB -0.023 63.178 63.200 0.003 0.000 0.774 208 S HN 0.104 nan 8.310 nan 0.000 0.524 209 K N 2.658 123.073 120.400 0.026 0.000 2.126 209 K HA 0.348 4.666 4.320 -0.005 0.000 0.257 209 K C -0.723 175.909 176.600 0.054 0.000 1.007 209 K CA -0.482 55.822 56.287 0.028 0.000 0.928 209 K CB 0.075 32.584 32.500 0.015 0.000 1.013 209 K HN 0.162 nan 8.250 nan 0.000 0.473 210 N N 1.365 120.093 118.700 0.046 0.000 2.470 210 N HA -0.016 4.721 4.740 -0.005 0.000 0.268 210 N C 0.652 176.219 175.510 0.095 0.000 1.136 210 N CA 0.005 53.097 53.050 0.070 0.000 0.961 210 N CB 0.122 38.636 38.487 0.045 0.000 1.067 210 N HN 0.477 nan 8.380 nan 0.000 0.468 211 Y N 2.743 123.041 120.300 -0.002 0.000 2.274 211 Y HA -0.168 4.380 4.550 -0.003 0.000 0.290 211 Y C 1.388 177.289 175.900 0.003 0.000 1.145 211 Y CA 1.678 59.779 58.100 0.000 0.000 1.203 211 Y CB 0.031 38.492 38.460 0.001 0.000 0.984 211 Y HN 0.524 nan 8.280 nan 0.000 0.533 212 N N 0.148 118.873 118.700 0.041 0.000 2.309 212 N HA -0.125 4.612 4.740 -0.005 0.000 0.182 212 N C 1.580 177.046 175.510 -0.072 0.000 1.018 212 N CA 1.460 54.496 53.050 -0.024 0.000 0.876 212 N CB -0.138 38.368 38.487 0.031 0.000 0.972 212 N HN 0.497 nan 8.380 nan 0.000 0.434 213 E N -0.174 119.992 120.200 -0.056 0.000 2.106 213 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 213 E C 1.714 178.264 176.600 -0.084 0.000 0.984 213 E CA 0.508 56.876 56.400 -0.053 0.000 0.806 213 E CB -0.073 29.609 29.700 -0.030 0.000 0.750 213 E HN 0.208 nan 8.360 nan 0.000 0.458 214 L N 1.647 122.792 121.223 -0.131 0.000 2.083 214 L HA -0.173 4.164 4.340 -0.005 0.000 0.209 214 L C 1.826 178.593 176.870 -0.171 0.000 1.083 214 L CA 1.787 56.535 54.840 -0.154 0.000 0.752 214 L CB -0.130 41.806 42.059 -0.206 0.000 0.899 214 L HN 0.024 nan 8.230 nan 0.000 0.433 215 E N -0.367 119.693 120.200 -0.234 0.000 2.106 215 E HA -0.225 4.122 4.350 -0.005 0.000 0.192 215 E C 2.019 178.563 176.600 -0.093 0.000 0.984 215 E CA 1.200 57.492 56.400 -0.181 0.000 0.806 215 E CB -0.122 29.459 29.700 -0.199 0.000 0.750 215 E HN 0.540 nan 8.360 nan 0.000 0.458 216 K N 0.296 120.650 120.400 -0.077 0.000 2.288 216 K HA -0.031 4.286 4.320 -0.005 0.000 0.201 216 K C 1.843 178.419 176.600 -0.039 0.000 1.048 216 K CA 0.692 56.952 56.287 -0.046 0.000 0.956 216 K CB 0.147 32.626 32.500 -0.035 0.000 0.746 216 K HN 0.145 nan 8.250 nan 0.000 0.461 217 I N -0.223 120.319 120.570 -0.048 0.000 3.265 217 I HA -0.094 4.073 4.170 -0.005 0.000 0.282 217 I C 1.303 177.402 176.117 -0.030 0.000 1.207 217 I CA 0.859 62.138 61.300 -0.036 0.000 1.449 217 I CB 0.461 38.440 38.000 -0.036 0.000 1.121 217 I HN 0.049 nan 8.210 nan 0.000 0.442 218 T N -1.145 113.387 114.554 -0.038 0.000 2.954 218 T HA 0.473 4.820 4.350 -0.005 0.000 0.252 218 T C 0.778 175.466 174.700 -0.020 0.000 0.983 218 T CA 0.246 62.333 62.100 -0.022 0.000 0.941 218 T CB 0.897 69.757 68.868 -0.014 0.000 1.141 218 T HN 0.416 nan 8.240 nan 0.000 0.500 219 G N 1.822 110.602 108.800 -0.033 0.000 2.690 219 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.686 219 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.686 219 G C 0.172 175.057 174.900 -0.026 0.000 1.277 219 G CA -0.259 44.826 45.100 -0.025 0.000 0.799 219 G HN 0.160 nan 8.290 nan 0.000 0.613 220 K N 0.491 120.884 120.400 -0.012 0.000 2.103 220 K HA -0.012 4.306 4.320 -0.005 0.000 0.207 220 K C 3.074 179.699 176.600 0.040 0.000 1.048 220 K CA 2.018 58.311 56.287 0.010 0.000 0.930 220 K CB -0.232 32.288 32.500 0.033 0.000 0.716 220 K HN 0.820 nan 8.250 nan 0.000 0.444 221 A N 1.620 124.459 122.820 0.032 0.000 1.883 221 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 221 A C 1.858 179.492 177.584 0.083 0.000 1.186 221 A CA 1.683 53.744 52.037 0.040 0.000 0.624 221 A CB -0.226 18.775 19.000 0.003 0.000 0.822 221 A HN 0.194 nan 8.150 nan 0.000 0.444 222 K N -0.943 119.506 120.400 0.082 0.000 2.262 222 K HA 0.244 4.561 4.320 -0.005 0.000 0.200 222 K C 2.285 178.990 176.600 0.174 0.000 1.049 222 K CA 0.570 56.968 56.287 0.186 0.000 0.979 222 K CB -0.136 32.443 32.500 0.133 0.000 0.773 222 K HN 0.414 nan 8.250 nan 0.000 0.474 223 A N 1.771 124.622 122.820 0.052 0.000 1.849 223 A HA -0.215 4.103 4.320 -0.005 0.000 0.217 223 A C 2.051 179.686 177.584 0.085 0.000 1.202 223 A CA 1.499 53.511 52.037 -0.042 0.000 0.629 223 A CB -0.787 18.079 19.000 -0.225 0.000 0.834 223 A HN 0.238 nan 8.150 nan 0.000 0.447 224 L N -1.598 119.730 121.223 0.176 0.000 2.191 224 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 224 L C 2.279 179.277 176.870 0.212 0.000 1.103 224 L CA 2.095 57.080 54.840 0.241 0.000 0.769 224 L CB -0.707 41.480 42.059 0.213 0.000 0.908 224 L HN 0.587 nan 8.230 nan 0.000 0.438 225 Y N -0.513 119.838 120.300 0.086 0.000 2.163 225 Y HA -0.192 4.355 4.550 -0.005 0.000 0.288 225 Y C 2.003 177.947 175.900 0.073 0.000 1.136 225 Y CA 1.872 60.025 58.100 0.089 0.000 1.147 225 Y CB -0.396 38.101 38.460 0.060 0.000 0.987 225 Y HN 0.172 nan 8.280 nan 0.000 0.509 226 L N -0.576 120.522 121.223 -0.209 0.000 2.156 226 L HA -0.126 4.211 4.340 -0.005 0.000 0.208 226 L C 2.391 179.181 176.870 -0.132 0.000 1.095 226 L CA 0.889 55.545 54.840 -0.306 0.000 0.770 226 L CB -0.682 41.288 42.059 -0.149 0.000 0.914 226 L HN 0.315 nan 8.230 nan 0.000 0.439 227 L N 0.241 121.467 121.223 0.005 0.000 1.976 227 L HA -0.201 4.136 4.340 -0.005 0.000 0.209 227 L C 2.523 179.411 176.870 0.029 0.000 1.071 227 L CA 1.857 56.736 54.840 0.064 0.000 0.746 227 L CB -0.417 41.754 42.059 0.186 0.000 0.890 227 L HN 0.052 nan 8.230 nan 0.000 0.432 228 K N -0.743 119.688 120.400 0.051 0.000 2.211 228 K HA -0.176 4.141 4.320 -0.005 0.000 0.204 228 K C 2.114 178.749 176.600 0.058 0.000 1.047 228 K CA 1.439 57.769 56.287 0.071 0.000 0.935 228 K CB -0.231 32.346 32.500 0.129 0.000 0.728 228 K HN 0.378 nan 8.250 nan 0.000 0.452 229 L N 0.003 121.205 121.223 -0.035 0.000 2.023 229 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 229 L C 2.402 179.239 176.870 -0.055 0.000 1.073 229 L CA 1.025 55.809 54.840 -0.094 0.000 0.745 229 L CB -0.351 41.533 42.059 -0.291 0.000 0.900 229 L HN 0.153 nan 8.230 nan 0.000 0.435 230 A N -0.838 121.945 122.820 -0.062 0.000 1.940 230 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 230 A C 2.062 179.640 177.584 -0.010 0.000 1.176 230 A CA 1.670 53.685 52.037 -0.036 0.000 0.631 230 A CB -0.468 18.512 19.000 -0.033 0.000 0.814 230 A HN 0.581 nan 8.150 nan 0.000 0.446 231 Q N -1.873 117.928 119.800 0.001 0.000 2.432 231 Q HA -0.031 4.306 4.340 -0.005 0.000 0.205 231 Q C 0.137 176.148 176.000 0.018 0.000 0.945 231 Q CA 0.308 56.116 55.803 0.009 0.000 0.924 231 Q CB 0.094 28.839 28.738 0.010 0.000 1.016 231 Q HN 0.689 nan 8.270 nan 0.000 0.503 232 N N 0.373 119.090 118.700 0.028 0.000 2.783 232 N HA -0.168 4.569 4.740 -0.005 0.000 0.247 232 N C -0.474 175.071 175.510 0.058 0.000 1.089 232 N CA 0.723 53.801 53.050 0.046 0.000 0.690 232 N CB -0.631 37.875 38.487 0.031 0.000 0.991 232 N HN 0.228 nan 8.380 nan 0.000 0.552 233 K N -0.467 119.978 120.400 0.075 0.000 2.438 233 K HA 0.038 4.355 4.320 -0.005 0.000 0.206 233 K C -0.004 176.649 176.600 0.088 0.000 1.081 233 K CA -0.403 55.921 56.287 0.062 0.000 1.053 233 K CB 0.636 33.157 32.500 0.036 0.000 0.908 233 K HN 0.402 nan 8.250 nan 0.000 0.556 234 Y N 2.625 122.929 120.300 0.006 0.000 2.650 234 Y HA -0.160 4.388 4.550 -0.004 0.000 0.331 234 Y C 1.209 177.120 175.900 0.018 0.000 1.165 234 Y CA 0.516 58.629 58.100 0.020 0.000 1.473 234 Y CB 0.600 39.072 38.460 0.021 0.000 1.224 234 Y HN 0.084 nan 8.280 nan 0.000 0.533 235 S N 2.984 118.401 115.700 -0.472 0.000 2.731 235 S HA 0.022 4.490 4.470 -0.005 0.000 0.244 235 S C -0.057 174.266 174.600 -0.462 0.000 1.084 235 S CA -0.015 57.993 58.200 -0.320 0.000 0.877 235 S CB -0.445 62.654 63.200 -0.169 0.000 0.798 235 S HN 0.758 nan 8.310 nan 0.000 0.496 236 E N 4.612 124.428 120.200 -0.641 0.000 3.379 236 E HA 0.007 4.354 4.350 -0.005 0.000 0.257 236 E C -2.265 174.190 176.600 -0.242 0.000 0.882 236 E CA -0.357 55.807 56.400 -0.393 0.000 0.962 236 E CB -0.769 28.720 29.700 -0.352 0.000 0.900 236 E HN 0.365 nan 8.360 nan 0.000 0.560 237 P HA 0.168 nan 4.420 nan 0.000 0.293 237 P C -0.289 176.981 177.300 -0.049 0.000 1.304 237 P CA -0.712 62.350 63.100 -0.063 0.000 0.767 237 P CB 0.639 32.315 31.700 -0.041 0.000 1.247 238 V N 0.591 120.497 119.914 -0.012 0.000 2.407 238 V HA 0.213 4.331 4.120 -0.005 0.000 0.278 238 V C 0.421 176.524 176.094 0.013 0.000 1.037 238 V CA -0.153 62.149 62.300 0.003 0.000 0.900 238 V CB 0.342 32.199 31.823 0.056 0.000 0.983 238 V HN 0.478 nan 8.190 nan 0.000 0.459 239 E N 2.717 122.923 120.200 0.011 0.000 2.250 239 E HA 0.341 4.688 4.350 -0.005 0.000 0.269 239 E C -0.312 176.310 176.600 0.038 0.000 1.018 239 E CA -0.564 55.849 56.400 0.021 0.000 0.873 239 E CB 0.821 30.530 29.700 0.014 0.000 1.134 239 E HN 0.628 nan 8.360 nan 0.000 0.403 240 N N 2.090 120.813 118.700 0.039 0.000 2.549 240 N HA 0.080 4.817 4.740 -0.005 0.000 0.267 240 N C -1.100 174.436 175.510 0.044 0.000 1.182 240 N CA -0.128 52.949 53.050 0.044 0.000 1.019 240 N CB -0.068 38.442 38.487 0.040 0.000 1.380 240 N HN 0.284 nan 8.380 nan 0.000 0.505 241 K N -0.842 119.587 120.400 0.047 0.000 2.542 241 K HA 0.378 4.695 4.320 -0.005 0.000 0.259 241 K C -1.366 175.261 176.600 0.046 0.000 0.932 241 K CA -0.970 55.342 56.287 0.042 0.000 0.820 241 K CB 1.638 34.158 32.500 0.033 0.000 1.345 241 K HN -0.013 nan 8.250 nan 0.000 0.432 242 S N 1.336 117.058 115.700 0.037 0.000 2.442 242 S HA 0.267 4.734 4.470 -0.005 0.000 0.297 242 S C -0.045 174.556 174.600 0.002 0.000 1.131 242 S CA -0.730 57.487 58.200 0.028 0.000 1.092 242 S CB 0.729 63.950 63.200 0.035 0.000 0.998 242 S HN 0.690 nan 8.310 nan 0.000 0.478 243 K N 3.782 124.184 120.400 0.003 0.000 2.404 243 K HA 0.264 4.581 4.320 -0.005 0.000 0.194 243 K C -0.118 176.450 176.600 -0.053 0.000 1.023 243 K CA 0.103 56.382 56.287 -0.013 0.000 1.094 243 K CB 0.036 32.546 32.500 0.016 0.000 0.841 243 K HN 0.619 nan 8.250 nan 0.000 0.523 244 I N 4.534 125.048 120.570 -0.094 0.000 2.517 244 I HA 0.035 4.202 4.170 -0.005 0.000 0.285 244 I C -2.033 173.885 176.117 -0.331 0.000 1.106 244 I CA -1.934 59.264 61.300 -0.170 0.000 1.402 244 I CB 0.387 38.293 38.000 -0.158 0.000 1.399 244 I HN -0.125 nan 8.210 nan 0.000 0.535 245 P HA 0.216 nan 4.420 nan 0.000 0.285 245 P C -1.257 175.898 177.300 -0.241 0.000 1.259 245 P CA -0.264 62.720 63.100 -0.194 0.000 0.794 245 P CB 0.518 32.185 31.700 -0.054 0.000 0.940 246 H N 0.656 119.724 119.070 -0.002 0.000 2.638 246 H HA 0.622 5.175 4.556 -0.004 0.000 0.317 246 H C 0.589 175.906 175.328 -0.019 0.000 1.006 246 H CA -0.602 55.442 56.048 -0.006 0.000 1.222 246 H CB 1.407 31.146 29.762 -0.037 0.000 1.419 246 H HN 0.597 nan 8.280 nan 0.000 0.489 247 G N 1.730 110.618 108.800 0.146 0.000 2.730 247 G HA2 0.626 4.583 3.960 -0.005 0.000 0.289 247 G HA3 0.626 4.583 3.960 -0.005 0.000 0.289 247 G C -1.383 173.574 174.900 0.094 0.000 1.341 247 G CA -0.843 44.307 45.100 0.082 0.000 0.932 247 G HN 0.479 nan 8.290 nan 0.000 0.481 248 R N -1.067 119.429 120.500 -0.007 0.000 2.536 248 R HA 0.546 4.883 4.340 -0.005 0.000 0.269 248 R C -2.364 173.868 176.300 -0.114 0.000 1.113 248 R CA -0.867 55.258 56.100 0.043 0.000 0.948 248 R CB 0.686 31.003 30.300 0.029 0.000 1.237 248 R HN 0.510 nan 8.270 nan 0.000 0.441 249 Y N 3.850 124.179 120.300 0.049 0.000 2.446 249 Y HA 0.638 5.185 4.550 -0.004 0.000 0.345 249 Y C -0.524 175.404 175.900 0.047 0.000 0.984 249 Y CA -0.830 57.296 58.100 0.043 0.000 1.058 249 Y CB 2.192 40.671 38.460 0.031 0.000 1.220 249 Y HN 0.370 nan 8.280 nan 0.000 0.455 250 L N 2.760 124.090 121.223 0.178 0.000 2.409 250 L HA 0.508 4.845 4.340 -0.005 0.000 0.272 250 L C -0.414 176.484 176.870 0.047 0.000 0.980 250 L CA -0.838 54.081 54.840 0.132 0.000 0.826 250 L CB 2.164 44.338 42.059 0.192 0.000 1.268 250 L HN 0.605 nan 8.230 nan 0.000 0.407 251 T N 3.626 118.188 114.554 0.012 0.000 2.916 251 T HA 0.376 4.723 4.350 -0.005 0.000 0.303 251 T C 0.206 174.770 174.700 -0.227 0.000 1.025 251 T CA -0.223 61.838 62.100 -0.066 0.000 1.142 251 T CB 0.455 69.303 68.868 -0.034 0.000 0.947 251 T HN 0.241 nan 8.240 nan 0.000 0.544 252 L N 5.249 126.278 121.223 -0.324 0.000 2.399 252 L HA 0.293 4.630 4.340 -0.005 0.000 0.266 252 L C -0.799 175.831 176.870 -0.399 0.000 1.114 252 L CA -2.032 52.450 54.840 -0.597 0.000 0.804 252 L CB 0.571 42.294 42.059 -0.560 0.000 1.146 252 L HN 0.453 nan 8.230 nan 0.000 0.451 253 P HA -0.117 nan 4.420 nan 0.000 0.225 253 P C -0.896 176.425 177.300 0.036 0.000 1.148 253 P CA 1.345 64.373 63.100 -0.120 0.000 0.779 253 P CB -0.047 31.654 31.700 0.003 0.000 0.780 254 Y N -3.982 116.272 120.300 -0.077 0.000 2.687 254 Y HA 0.395 4.943 4.550 -0.005 0.000 0.338 254 Y C -0.817 175.052 175.900 -0.052 0.000 1.189 254 Y CA -1.801 56.271 58.100 -0.046 0.000 1.097 254 Y CB -0.397 38.049 38.460 -0.023 0.000 1.342 254 Y HN -0.352 nan 8.280 nan 0.000 0.461 255 N N 1.710 120.494 118.700 0.141 0.000 2.447 255 N HA 0.303 5.041 4.740 -0.005 0.000 0.263 255 N C -0.437 175.165 175.510 0.153 0.000 1.226 255 N CA 0.673 53.767 53.050 0.073 0.000 0.906 255 N CB 1.479 40.009 38.487 0.071 0.000 1.060 255 N HN 0.829 nan 8.380 nan 0.000 0.468 256 T N 0.532 115.105 114.554 0.032 0.000 2.843 256 T HA 0.413 4.760 4.350 -0.005 0.000 0.302 256 T C 0.064 174.784 174.700 0.033 0.000 1.232 256 T CA -0.651 61.493 62.100 0.074 0.000 1.009 256 T CB 1.455 70.335 68.868 0.020 0.000 1.254 256 T HN 0.542 nan 8.240 nan 0.000 0.504 257 R N 0.593 121.125 120.500 0.054 0.000 2.549 257 R HA 0.212 4.549 4.340 -0.005 0.000 0.344 257 R C -0.819 175.505 176.300 0.040 0.000 0.979 257 R CA -0.315 55.808 56.100 0.039 0.000 1.140 257 R CB 0.506 30.829 30.300 0.039 0.000 1.377 257 R HN 0.500 nan 8.270 nan 0.000 0.541 258 D N 0.834 121.264 120.400 0.050 0.000 2.339 258 D HA 0.037 4.674 4.640 -0.005 0.000 0.241 258 D C 1.360 177.685 176.300 0.041 0.000 1.183 258 D CA -0.064 53.966 54.000 0.051 0.000 0.859 258 D CB 1.666 42.510 40.800 0.073 0.000 1.067 258 D HN -0.201 nan 8.370 nan 0.000 0.484 259 V N 5.064 124.999 119.914 0.036 0.000 2.332 259 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 259 V C 2.248 178.363 176.094 0.036 0.000 1.055 259 V CA 1.617 63.938 62.300 0.034 0.000 1.038 259 V CB -0.468 31.373 31.823 0.030 0.000 0.651 259 V HN 0.587 nan 8.190 nan 0.000 0.450 260 K N -0.403 120.018 120.400 0.035 0.000 2.362 260 K HA -0.060 4.257 4.320 -0.005 0.000 0.200 260 K C 1.904 178.531 176.600 0.045 0.000 1.046 260 K CA 0.915 57.221 56.287 0.031 0.000 0.952 260 K CB -0.094 32.423 32.500 0.028 0.000 0.753 260 K HN 0.385 nan 8.250 nan 0.000 0.466 261 V N 1.545 121.494 119.914 0.060 0.000 2.575 261 V HA -0.114 4.003 4.120 -0.005 0.000 0.242 261 V C 1.994 178.158 176.094 0.116 0.000 1.045 261 V CA 1.131 63.480 62.300 0.081 0.000 1.065 261 V CB -0.194 31.669 31.823 0.067 0.000 0.717 261 V HN 0.315 nan 8.190 nan 0.000 0.467 262 I N -1.885 118.731 120.570 0.077 0.000 2.876 262 I HA -0.041 4.126 4.170 -0.005 0.000 0.264 262 I C 2.355 178.552 176.117 0.133 0.000 1.204 262 I CA 1.015 62.372 61.300 0.095 0.000 1.485 262 I CB -0.460 37.552 38.000 0.020 0.000 1.103 262 I HN 0.288 nan 8.210 nan 0.000 0.446 263 L N 2.862 124.133 121.223 0.081 0.000 2.046 263 L HA 0.049 4.387 4.340 -0.005 0.000 0.208 263 L C -0.472 176.409 176.870 0.018 0.000 1.077 263 L CA 2.162 57.031 54.840 0.047 0.000 0.747 263 L CB -1.772 40.296 42.059 0.015 0.000 0.896 263 L HN 0.073 nan 8.230 nan 0.000 0.432 264 P HA -0.207 nan 4.420 nan 0.000 0.217 264 P C 0.937 178.116 177.300 -0.201 0.000 1.148 264 P CA 1.778 64.791 63.100 -0.146 0.000 0.828 264 P CB -0.142 31.423 31.700 -0.224 0.000 0.783 265 Y N -2.075 118.211 120.300 -0.024 0.000 2.397 265 Y HA 0.020 4.567 4.550 -0.004 0.000 0.292 265 Y C 2.158 178.055 175.900 -0.004 0.000 1.115 265 Y CA 0.169 58.259 58.100 -0.016 0.000 1.208 265 Y CB -0.829 37.614 38.460 -0.029 0.000 1.046 265 Y HN -0.135 nan 8.280 nan 0.000 0.552 266 L N 0.970 122.276 121.223 0.139 0.000 2.072 266 L HA -0.126 4.211 4.340 -0.005 0.000 0.205 266 L C 2.300 179.232 176.870 0.104 0.000 1.079 266 L CA 1.794 56.691 54.840 0.095 0.000 0.752 266 L CB -0.693 41.415 42.059 0.081 0.000 0.906 266 L HN 0.085 nan 8.230 nan 0.000 0.436 267 K N -0.331 120.119 120.400 0.084 0.000 2.032 267 K HA -0.242 4.076 4.320 -0.005 0.000 0.209 267 K C 2.150 178.822 176.600 0.119 0.000 1.048 267 K CA 1.817 58.175 56.287 0.118 0.000 0.927 267 K CB -0.085 32.373 32.500 -0.070 0.000 0.712 267 K HN 0.294 nan 8.250 nan 0.000 0.441 268 K N -0.056 120.369 120.400 0.043 0.000 2.103 268 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 268 K C 2.126 178.767 176.600 0.068 0.000 1.048 268 K CA 1.248 57.557 56.287 0.037 0.000 0.930 268 K CB -0.144 32.350 32.500 -0.009 0.000 0.716 268 K HN 0.249 nan 8.250 nan 0.000 0.444 269 A N 1.334 124.199 122.820 0.074 0.000 1.877 269 A HA -0.151 4.167 4.320 -0.005 0.000 0.216 269 A C 2.118 179.737 177.584 0.058 0.000 1.186 269 A CA 1.317 53.383 52.037 0.048 0.000 0.620 269 A CB -0.557 18.450 19.000 0.010 0.000 0.822 269 A HN 0.166 nan 8.150 nan 0.000 0.443 270 I N -0.001 120.631 120.570 0.103 0.000 2.179 270 I HA -0.287 3.880 4.170 -0.005 0.000 0.242 270 I C 2.337 178.563 176.117 0.182 0.000 1.088 270 I CA 1.219 62.612 61.300 0.154 0.000 1.357 270 I CB -0.526 37.577 38.000 0.172 0.000 1.051 270 I HN 0.292 nan 8.210 nan 0.000 0.409 271 N N 1.135 119.929 118.700 0.157 0.000 2.005 271 N HA -0.253 4.484 4.740 -0.005 0.000 0.199 271 N C 1.757 177.326 175.510 0.098 0.000 1.054 271 N CA 1.786 54.910 53.050 0.125 0.000 0.864 271 N CB -0.432 38.111 38.487 0.095 0.000 1.063 271 N HN 0.375 nan 8.380 nan 0.000 0.428 272 E N -0.155 120.087 120.200 0.070 0.000 2.265 272 E HA -0.082 4.265 4.350 -0.005 0.000 0.196 272 E C 1.647 178.265 176.600 0.030 0.000 0.996 272 E CA 0.893 57.320 56.400 0.045 0.000 0.832 272 E CB -0.008 29.718 29.700 0.043 0.000 0.756 272 E HN 0.416 nan 8.360 nan 0.000 0.491 273 A N -0.018 122.826 122.820 0.040 0.000 1.871 273 A HA -0.080 4.238 4.320 -0.005 0.000 0.211 273 A C 1.707 179.265 177.584 -0.043 0.000 1.207 273 A CA 0.628 52.662 52.037 -0.006 0.000 0.620 273 A CB -0.611 18.375 19.000 -0.023 0.000 0.860 273 A HN 0.218 nan 8.150 nan 0.000 0.450 274 Y N 1.359 121.635 120.300 -0.040 0.000 2.224 274 Y HA -0.168 4.380 4.550 -0.004 0.000 0.289 274 Y C 2.214 178.081 175.900 -0.055 0.000 1.146 274 Y CA 1.771 59.839 58.100 -0.054 0.000 1.182 274 Y CB -0.074 38.337 38.460 -0.081 0.000 0.983 274 Y HN 0.344 nan 8.280 nan 0.000 0.524 275 N N -0.040 118.723 118.700 0.104 0.000 2.573 275 N HA -0.134 4.603 4.740 -0.005 0.000 0.187 275 N C 1.455 176.947 175.510 -0.031 0.000 1.107 275 N CA 0.801 53.873 53.050 0.036 0.000 0.918 275 N CB -0.069 38.437 38.487 0.031 0.000 0.966 275 N HN 0.386 nan 8.380 nan 0.000 0.448 276 K N 0.794 121.139 120.400 -0.092 0.000 2.374 276 K HA 0.116 4.433 4.320 -0.005 0.000 0.196 276 K C 1.328 177.701 176.600 -0.378 0.000 1.023 276 K CA 0.005 56.152 56.287 -0.233 0.000 1.103 276 K CB 0.550 32.883 32.500 -0.278 0.000 0.848 276 K HN -0.112 nan 8.250 nan 0.000 0.528 277 V N 0.927 120.727 119.914 -0.191 0.000 2.326 277 V HA -0.056 4.061 4.120 -0.005 0.000 0.238 277 V C -0.062 176.026 176.094 -0.010 0.000 1.038 277 V CA 0.483 62.722 62.300 -0.101 0.000 1.032 277 V CB -0.574 31.209 31.823 -0.067 0.000 0.675 277 V HN 0.463 nan 8.190 nan 0.000 0.467 278 N N 0.732 119.436 118.700 0.007 0.000 2.525 278 N HA 0.079 4.816 4.740 -0.005 0.000 0.283 278 N C -0.173 175.363 175.510 0.044 0.000 1.259 278 N CA 1.262 54.329 53.050 0.028 0.000 0.689 278 N CB -1.153 37.349 38.487 0.024 0.000 0.899 278 N HN 1.096 nan 8.380 nan 0.000 0.541 279 G N -0.239 108.587 108.800 0.044 0.000 2.343 279 G HA2 0.196 4.153 3.960 -0.005 0.000 0.465 279 G HA3 0.196 4.153 3.960 -0.005 0.000 0.465 279 G C -1.384 173.546 174.900 0.049 0.000 1.282 279 G CA -0.547 44.580 45.100 0.045 0.000 0.996 279 G HN 0.713 nan 8.290 nan 0.000 0.521 280 I N 2.125 122.722 120.570 0.044 0.000 2.439 280 I HA 0.509 4.677 4.170 -0.005 0.000 0.283 280 I C -2.127 174.004 176.117 0.023 0.000 1.023 280 I CA -2.777 58.554 61.300 0.052 0.000 1.100 280 I CB 2.326 40.363 38.000 0.060 0.000 1.238 280 I HN 0.372 nan 8.210 nan 0.000 0.445 281 P HA 0.071 nan 4.420 nan 0.000 0.268 281 P C -0.122 177.173 177.300 -0.008 0.000 1.205 281 P CA 0.013 63.080 63.100 -0.056 0.000 0.771 281 P CB 0.882 32.477 31.700 -0.175 0.000 0.858 282 M N 1.422 121.035 119.600 0.022 0.000 2.371 282 M HA 0.128 4.606 4.480 -0.005 0.000 0.246 282 M C 0.937 177.294 176.300 0.095 0.000 1.103 282 M CA 0.443 55.789 55.300 0.077 0.000 1.010 282 M CB 0.343 32.987 32.600 0.073 0.000 1.457 282 M HN 0.325 nan 8.290 nan 0.000 0.486 283 R N 0.791 121.318 120.500 0.044 0.000 2.535 283 R HA 0.549 4.886 4.340 -0.005 0.000 0.274 283 R C -2.137 174.169 176.300 0.011 0.000 1.090 283 R CA -0.439 55.696 56.100 0.059 0.000 0.930 283 R CB 2.201 32.529 30.300 0.047 0.000 1.223 283 R HN 0.197 nan 8.270 nan 0.000 0.441 284 I N 2.414 123.004 120.570 0.033 0.000 2.530 284 I HA 0.534 4.701 4.170 -0.005 0.000 0.297 284 I C -1.237 174.898 176.117 0.029 0.000 1.011 284 I CA -0.419 60.885 61.300 0.006 0.000 1.107 284 I CB 2.482 40.487 38.000 0.007 0.000 1.285 284 I HN 0.635 nan 8.210 nan 0.000 0.436 285 T N 6.168 120.727 114.554 0.009 0.000 2.881 285 T HA 0.361 4.708 4.350 -0.005 0.000 0.291 285 T C -0.769 173.929 174.700 -0.003 0.000 0.990 285 T CA -0.350 61.759 62.100 0.016 0.000 0.976 285 T CB 1.536 70.416 68.868 0.019 0.000 0.970 285 T HN 0.254 nan 8.240 nan 0.000 0.438 286 V N 4.949 124.869 119.914 0.010 0.000 2.461 286 V HA 0.454 4.571 4.120 -0.005 0.000 0.275 286 V C -0.160 175.935 176.094 0.002 0.000 1.047 286 V CA -0.480 61.818 62.300 -0.004 0.000 0.955 286 V CB 0.792 32.626 31.823 0.018 0.000 0.988 286 V HN 0.758 nan 8.190 nan 0.000 0.471 287 I N 4.627 125.183 120.570 -0.023 0.000 2.411 287 I HA 0.604 4.771 4.170 -0.005 0.000 0.284 287 I C 0.272 176.423 176.117 0.057 0.000 1.012 287 I CA -0.179 61.144 61.300 0.038 0.000 1.119 287 I CB 1.682 39.741 38.000 0.098 0.000 1.261 287 I HN 0.636 nan 8.210 nan 0.000 0.448 288 A N 7.791 130.650 122.820 0.064 0.000 2.249 288 A HA 0.727 5.044 4.320 -0.005 0.000 0.314 288 A C -0.315 177.315 177.584 0.076 0.000 1.290 288 A CA -0.414 51.660 52.037 0.061 0.000 0.893 288 A CB 0.172 19.194 19.000 0.037 0.000 1.165 288 A HN 0.684 nan 8.150 nan 0.000 0.530 289 I N 4.445 125.070 120.570 0.091 0.000 2.337 289 I HA 0.132 4.299 4.170 -0.005 0.000 0.291 289 I C 0.160 176.298 176.117 0.036 0.000 1.046 289 I CA -0.425 60.916 61.300 0.067 0.000 1.324 289 I CB 0.888 38.929 38.000 0.069 0.000 1.409 289 I HN 0.572 nan 8.210 nan 0.000 0.494 290 M N 4.221 123.838 119.600 0.029 0.000 2.036 290 M HA 0.142 4.619 4.480 -0.005 0.000 0.276 290 M C 1.572 177.881 176.300 0.015 0.000 1.262 290 M CA 0.245 55.557 55.300 0.020 0.000 1.097 290 M CB -0.044 32.569 32.600 0.021 0.000 1.386 290 M HN 0.519 nan 8.290 nan 0.000 0.482 291 E N 1.056 121.266 120.200 0.016 0.000 2.048 291 E HA -0.246 4.102 4.350 -0.005 0.000 0.202 291 E C 0.989 177.597 176.600 0.014 0.000 1.021 291 E CA 1.995 58.405 56.400 0.016 0.000 0.825 291 E CB -0.205 29.508 29.700 0.020 0.000 0.756 291 E HN 0.674 nan 8.360 nan 0.000 0.454 292 D N 0.428 120.836 120.400 0.014 0.000 2.378 292 D HA -0.113 4.525 4.640 -0.005 0.000 0.227 292 D C 0.920 177.226 176.300 0.010 0.000 1.012 292 D CA 0.139 54.147 54.000 0.012 0.000 0.905 292 D CB 0.055 40.862 40.800 0.012 0.000 0.895 292 D HN 0.089 nan 8.370 nan 0.000 0.532 293 L N 0.298 121.527 121.223 0.011 0.000 3.754 293 L HA -0.199 4.138 4.340 -0.005 0.000 0.410 293 L C -1.164 175.713 176.870 0.012 0.000 1.230 293 L CA 0.413 55.259 54.840 0.009 0.000 0.901 293 L CB -1.376 40.685 42.059 0.004 0.000 1.982 293 L HN -0.056 nan 8.230 nan 0.000 0.822 294 D N -0.378 120.032 120.400 0.017 0.000 2.229 294 D HA 0.706 5.343 4.640 -0.005 0.000 0.249 294 D C 0.153 176.470 176.300 0.028 0.000 1.027 294 D CA -0.176 53.836 54.000 0.020 0.000 0.923 294 D CB 0.990 41.801 40.800 0.018 0.000 1.174 294 D HN 0.229 nan 8.370 nan 0.000 0.443 295 I N 1.925 122.515 120.570 0.032 0.000 2.377 295 I HA 0.360 4.527 4.170 -0.005 0.000 0.293 295 I C -0.768 175.375 176.117 0.043 0.000 0.987 295 I CA -0.670 60.657 61.300 0.045 0.000 1.185 295 I CB 1.234 39.263 38.000 0.049 0.000 1.341 295 I HN 0.083 nan 8.210 nan 0.000 0.455 296 L N 6.446 127.698 121.223 0.049 0.000 2.442 296 L HA 0.419 4.756 4.340 -0.005 0.000 0.261 296 L C -0.452 176.445 176.870 0.044 0.000 1.000 296 L CA 0.136 55.000 54.840 0.041 0.000 0.882 296 L CB 1.093 43.173 42.059 0.035 0.000 1.207 296 L HN 0.744 nan 8.230 nan 0.000 0.443 297 S N 2.643 118.368 115.700 0.043 0.000 2.536 297 S HA 0.819 5.287 4.470 -0.005 0.000 0.298 297 S C -0.785 173.837 174.600 0.036 0.000 1.083 297 S CA -0.895 57.330 58.200 0.042 0.000 0.995 297 S CB 2.523 65.754 63.200 0.051 0.000 1.058 297 S HN 0.455 nan 8.310 nan 0.000 0.488 298 K N 0.501 120.923 120.400 0.036 0.000 2.523 298 K HA 0.659 4.977 4.320 -0.005 0.000 0.257 298 K C -0.924 175.702 176.600 0.044 0.000 0.932 298 K CA -0.528 55.781 56.287 0.037 0.000 0.812 298 K CB 1.927 34.449 32.500 0.037 0.000 1.326 298 K HN 1.020 nan 8.250 nan 0.000 0.433 299 G N 2.591 111.419 108.800 0.048 0.000 2.682 299 G HA2 0.361 4.319 3.960 -0.005 0.000 0.300 299 G HA3 0.361 4.319 3.960 -0.005 0.000 0.300 299 G C -1.498 173.450 174.900 0.080 0.000 1.391 299 G CA -0.631 44.507 45.100 0.063 0.000 0.990 299 G HN 0.380 nan 8.290 nan 0.000 0.501 300 K N 1.330 121.810 120.400 0.134 0.000 2.262 300 K HA 0.196 4.514 4.320 -0.005 0.000 0.282 300 K C -0.246 176.486 176.600 0.220 0.000 1.066 300 K CA -0.398 55.992 56.287 0.172 0.000 0.901 300 K CB 1.375 34.056 32.500 0.301 0.000 1.089 300 K HN 0.313 nan 8.250 nan 0.000 0.476 301 K N 3.458 123.921 120.400 0.105 0.000 2.220 301 K HA 0.125 4.442 4.320 -0.005 0.000 0.283 301 K C -0.561 176.091 176.600 0.086 0.000 1.098 301 K CA -0.080 56.267 56.287 0.099 0.000 0.928 301 K CB 0.060 32.580 32.500 0.033 0.000 1.214 301 K HN 0.328 nan 8.250 nan 0.000 0.442 302 F N 2.884 122.837 119.950 0.004 0.000 2.472 302 F HA -0.008 4.516 4.527 -0.005 0.000 0.364 302 F C 1.815 177.606 175.800 -0.016 0.000 1.090 302 F CA 0.136 58.141 58.000 0.009 0.000 1.188 302 F CB 0.783 39.804 39.000 0.036 0.000 1.105 302 F HN 0.499 nan 8.300 nan 0.000 0.536 303 K N 3.163 123.558 120.400 -0.010 0.000 2.032 303 K HA -0.236 4.081 4.320 -0.005 0.000 0.218 303 K C 0.303 176.814 176.600 -0.148 0.000 1.054 303 K CA 1.844 58.062 56.287 -0.115 0.000 0.941 303 K CB -0.091 32.295 32.500 -0.190 0.000 0.720 303 K HN 0.726 nan 8.250 nan 0.000 0.449 304 H N -1.980 117.175 119.070 0.141 0.000 3.348 304 H HA 0.382 4.935 4.556 -0.004 0.000 0.199 304 H C 0.356 175.790 175.328 0.176 0.000 1.596 304 H CA -0.501 55.626 56.048 0.133 0.000 1.703 304 H CB 0.506 30.333 29.762 0.109 0.000 1.296 304 H HN 0.321 nan 8.280 nan 0.000 0.970 305 G N -0.457 108.510 108.800 0.279 0.000 2.522 305 G HA2 0.503 4.460 3.960 -0.005 0.000 0.304 305 G HA3 0.503 4.460 3.960 -0.005 0.000 0.304 305 G C -0.929 173.961 174.900 -0.017 0.000 1.210 305 G CA -0.572 44.601 45.100 0.121 0.000 0.960 305 G HN 0.435 nan 8.290 nan 0.000 0.497 306 I N 0.260 120.749 120.570 -0.135 0.000 2.436 306 I HA 0.339 4.506 4.170 -0.005 0.000 0.289 306 I C 0.339 176.427 176.117 -0.048 0.000 1.010 306 I CA -0.586 60.532 61.300 -0.304 0.000 1.098 306 I CB 1.979 39.672 38.000 -0.511 0.000 1.266 306 I HN 0.428 nan 8.210 nan 0.000 0.434 307 S N 4.277 119.893 115.700 -0.140 0.000 2.693 307 S HA 0.509 4.976 4.470 -0.005 0.000 0.276 307 S C 1.338 175.603 174.600 -0.557 0.000 1.192 307 S CA -0.632 57.437 58.200 -0.218 0.000 0.994 307 S CB 0.827 63.919 63.200 -0.180 0.000 1.012 307 S HN 0.560 nan 8.310 nan 0.000 0.550 308 I N 1.130 121.113 120.570 -0.977 0.000 2.286 308 I HA -0.125 4.042 4.170 -0.005 0.000 0.248 308 I C 1.633 177.297 176.117 -0.755 0.000 1.115 308 I CA 0.955 61.549 61.300 -1.176 0.000 1.392 308 I CB -0.509 36.844 38.000 -1.077 0.000 1.065 308 I HN 0.552 nan 8.210 nan 0.000 0.418 309 D N 1.560 121.719 120.400 -0.402 0.000 2.182 309 D HA -0.160 4.477 4.640 -0.005 0.000 0.201 309 D C 1.704 177.925 176.300 -0.132 0.000 0.986 309 D CA 1.480 55.377 54.000 -0.171 0.000 0.847 309 D CB -0.405 40.333 40.800 -0.102 0.000 0.942 309 D HN 0.598 nan 8.370 nan 0.000 0.467 310 N N 0.344 118.927 118.700 -0.195 0.000 2.395 310 N HA 0.057 4.795 4.740 -0.005 0.000 0.175 310 N C 1.782 177.198 175.510 -0.156 0.000 1.029 310 N CA 0.579 53.548 53.050 -0.135 0.000 0.897 310 N CB 0.181 38.566 38.487 -0.171 0.000 0.991 310 N HN 0.038 nan 8.380 nan 0.000 0.441 311 A N 0.592 123.238 122.820 -0.290 0.000 1.929 311 A HA -0.074 4.244 4.320 -0.005 0.000 0.216 311 A C 1.491 179.000 177.584 -0.125 0.000 1.176 311 A CA 0.859 52.750 52.037 -0.244 0.000 0.628 311 A CB -0.723 18.096 19.000 -0.302 0.000 0.816 311 A HN 0.190 nan 8.150 nan 0.000 0.444 312 Y N 0.224 120.492 120.300 -0.052 0.000 2.053 312 Y HA -0.215 4.332 4.550 -0.004 0.000 0.277 312 Y C 2.391 178.291 175.900 -0.000 0.000 1.159 312 Y CA 1.890 59.975 58.100 -0.026 0.000 1.125 312 Y CB -0.361 38.075 38.460 -0.040 0.000 0.969 312 Y HN 0.221 nan 8.280 nan 0.000 0.492 313 K N -0.108 120.395 120.400 0.171 0.000 2.365 313 K HA -0.024 4.294 4.320 -0.005 0.000 0.197 313 K C 1.915 178.575 176.600 0.099 0.000 1.042 313 K CA 0.529 56.884 56.287 0.113 0.000 0.987 313 K CB -0.043 32.512 32.500 0.092 0.000 0.779 313 K HN 0.161 nan 8.250 nan 0.000 0.484 314 V N 1.031 121.003 119.914 0.096 0.000 2.358 314 V HA -0.183 3.935 4.120 -0.005 0.000 0.246 314 V C 2.250 178.404 176.094 0.100 0.000 1.047 314 V CA 1.964 64.334 62.300 0.116 0.000 1.035 314 V CB -0.247 31.651 31.823 0.126 0.000 0.658 314 V HN 0.368 nan 8.190 nan 0.000 0.452 315 A N -1.120 121.751 122.820 0.085 0.000 2.067 315 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 315 A C 2.144 179.776 177.584 0.080 0.000 1.156 315 A CA 1.164 53.249 52.037 0.081 0.000 0.683 315 A CB -0.270 18.781 19.000 0.085 0.000 0.808 315 A HN 0.590 nan 8.150 nan 0.000 0.455 316 E N 0.061 120.314 120.200 0.088 0.000 2.016 316 E HA -0.158 4.189 4.350 -0.005 0.000 0.190 316 E C 0.840 177.476 176.600 0.059 0.000 0.985 316 E CA 1.256 57.699 56.400 0.071 0.000 0.802 316 E CB -0.168 29.574 29.700 0.070 0.000 0.762 316 E HN 0.447 nan 8.360 nan 0.000 0.448 317 D N 0.404 120.841 120.400 0.062 0.000 2.378 317 D HA -0.028 4.609 4.640 -0.005 0.000 0.227 317 D C 1.716 178.048 176.300 0.054 0.000 1.012 317 D CA 0.295 54.327 54.000 0.054 0.000 0.905 317 D CB 0.066 40.899 40.800 0.055 0.000 0.895 317 D HN 0.128 nan 8.370 nan 0.000 0.532 318 L N -0.344 120.915 121.223 0.060 0.000 2.023 318 L HA -0.095 4.243 4.340 -0.005 0.000 0.205 318 L C 2.147 179.043 176.870 0.044 0.000 1.073 318 L CA 0.539 55.411 54.840 0.055 0.000 0.745 318 L CB -0.225 41.870 42.059 0.060 0.000 0.900 318 L HN 0.093 nan 8.230 nan 0.000 0.435 319 L N -0.052 121.197 121.223 0.044 0.000 2.056 319 L HA -0.133 4.205 4.340 -0.005 0.000 0.207 319 L C 2.563 179.454 176.870 0.035 0.000 1.078 319 L CA 1.607 56.469 54.840 0.038 0.000 0.749 319 L CB -0.414 41.668 42.059 0.038 0.000 0.901 319 L HN 0.050 nan 8.230 nan 0.000 0.433 320 R N -0.566 119.956 120.500 0.037 0.000 2.341 320 R HA -0.122 4.215 4.340 -0.005 0.000 0.213 320 R C 1.793 178.111 176.300 0.030 0.000 1.082 320 R CA 1.115 57.234 56.100 0.033 0.000 1.017 320 R CB -0.108 30.212 30.300 0.034 0.000 0.860 320 R HN 0.561 nan 8.270 nan 0.000 0.473 321 E N -0.177 120.042 120.200 0.032 0.000 2.244 321 E HA 0.034 4.381 4.350 -0.005 0.000 0.196 321 E C 1.729 178.345 176.600 0.027 0.000 0.939 321 E CA 0.095 56.512 56.400 0.028 0.000 0.884 321 E CB 0.239 29.957 29.700 0.030 0.000 0.850 321 E HN 0.209 nan 8.360 nan 0.000 0.481 322 L N 0.965 122.205 121.223 0.029 0.000 2.127 322 L HA -0.199 4.138 4.340 -0.005 0.000 0.211 322 L C 2.216 179.101 176.870 0.025 0.000 1.089 322 L CA 1.083 55.940 54.840 0.028 0.000 0.757 322 L CB -0.307 41.770 42.059 0.030 0.000 0.899 322 L HN 0.185 nan 8.230 nan 0.000 0.434 323 L N -1.873 119.366 121.223 0.025 0.000 2.209 323 L HA -0.065 4.272 4.340 -0.005 0.000 0.207 323 L C 2.403 179.287 176.870 0.022 0.000 1.094 323 L CA 0.121 54.975 54.840 0.024 0.000 0.790 323 L CB -0.380 41.694 42.059 0.025 0.000 0.932 323 L HN -0.025 nan 8.230 nan 0.000 0.447 324 V N 0.148 120.075 119.914 0.022 0.000 2.490 324 V HA -0.213 3.904 4.120 -0.005 0.000 0.250 324 V C 2.581 178.686 176.094 0.018 0.000 1.061 324 V CA 1.622 63.934 62.300 0.019 0.000 1.064 324 V CB -0.565 31.269 31.823 0.019 0.000 0.670 324 V HN 0.408 nan 8.190 nan 0.000 0.461 325 R N -0.423 120.088 120.500 0.019 0.000 2.236 325 R HA 0.007 4.345 4.340 -0.005 0.000 0.208 325 R C 0.628 176.939 176.300 0.018 0.000 1.036 325 R CA 0.723 56.834 56.100 0.018 0.000 1.001 325 R CB 0.124 30.436 30.300 0.020 0.000 0.896 325 R HN 0.412 nan 8.270 nan 0.000 0.464 326 D N 0.105 120.517 120.400 0.019 0.000 2.429 326 D HA 0.098 4.735 4.640 -0.005 0.000 0.255 326 D C -0.270 176.041 176.300 0.020 0.000 1.257 326 D CA -0.086 53.926 54.000 0.019 0.000 0.890 326 D CB 0.828 41.640 40.800 0.021 0.000 1.267 326 D HN -0.151 nan 8.370 nan 0.000 0.521 327 K N 0.531 120.942 120.400 0.018 0.000 2.486 327 K HA 0.079 4.397 4.320 -0.005 0.000 0.194 327 K C 1.907 178.519 176.600 0.019 0.000 1.033 327 K CA 0.486 56.784 56.287 0.019 0.000 1.004 327 K CB 0.666 33.176 32.500 0.017 0.000 0.798 327 K HN 0.186 nan 8.250 nan 0.000 0.495 328 R N 0.246 120.757 120.500 0.018 0.000 2.052 328 R HA 0.069 4.406 4.340 -0.005 0.000 0.226 328 R C 0.502 176.814 176.300 0.020 0.000 1.145 328 R CA 0.982 57.093 56.100 0.017 0.000 0.952 328 R CB 0.097 30.406 30.300 0.016 0.000 0.847 328 R HN -0.025 nan 8.270 nan 0.000 0.431 329 R N 1.021 121.534 120.500 0.020 0.000 2.668 329 R HA 0.259 4.596 4.340 -0.005 0.000 0.279 329 R C -0.700 175.615 176.300 0.024 0.000 0.976 329 R CA -0.891 55.222 56.100 0.022 0.000 0.978 329 R CB 0.949 31.261 30.300 0.020 0.000 1.133 329 R HN 0.025 nan 8.270 nan 0.000 0.484 330 N N 0.154 118.870 118.700 0.027 0.000 2.515 330 N HA 0.193 4.930 4.740 -0.005 0.000 0.279 330 N C -0.724 174.797 175.510 0.017 0.000 1.164 330 N CA -0.473 52.594 53.050 0.028 0.000 0.982 330 N CB 1.305 39.818 38.487 0.043 0.000 1.170 330 N HN 0.173 nan 8.380 nan 0.000 0.474 331 V N 2.353 122.270 119.914 0.006 0.000 2.530 331 V HA 0.194 4.311 4.120 -0.005 0.000 0.282 331 V C 1.737 177.812 176.094 -0.031 0.000 1.048 331 V CA -0.140 62.155 62.300 -0.008 0.000 0.997 331 V CB 1.233 33.047 31.823 -0.016 0.000 0.987 331 V HN 0.663 nan 8.190 nan 0.000 0.477 332 R N 3.704 124.191 120.500 -0.021 0.000 2.087 332 R HA 0.242 4.579 4.340 -0.005 0.000 0.216 332 R C 0.502 176.765 176.300 -0.061 0.000 1.114 332 R CA 0.431 56.508 56.100 -0.038 0.000 1.002 332 R CB 0.422 30.715 30.300 -0.012 0.000 0.903 332 R HN 0.646 nan 8.270 nan 0.000 0.445 333 R N 0.046 120.536 120.500 -0.016 0.000 2.686 333 R HA 0.375 4.712 4.340 -0.005 0.000 0.283 333 R C -1.568 174.768 176.300 0.059 0.000 0.978 333 R CA -0.771 55.339 56.100 0.017 0.000 0.897 333 R CB 2.349 32.695 30.300 0.077 0.000 1.192 333 R HN 0.024 nan 8.270 nan 0.000 0.457 334 I N 0.965 121.562 120.570 0.044 0.000 2.474 334 I HA 0.671 4.839 4.170 -0.005 0.000 0.294 334 I C -0.510 175.580 176.117 -0.044 0.000 1.005 334 I CA -0.088 61.226 61.300 0.023 0.000 1.113 334 I CB 2.045 40.051 38.000 0.009 0.000 1.289 334 I HN 0.703 nan 8.210 nan 0.000 0.436 335 G N 5.500 114.162 108.800 -0.231 0.000 2.660 335 G HA2 0.654 4.611 3.960 -0.005 0.000 0.294 335 G HA3 0.654 4.611 3.960 -0.005 0.000 0.294 335 G C -2.052 172.572 174.900 -0.461 0.000 1.369 335 G CA -0.569 44.088 45.100 -0.738 0.000 0.912 335 G HN 0.556 nan 8.290 nan 0.000 0.479 336 V N 0.053 119.726 119.914 -0.403 0.000 2.960 336 V HA 0.901 5.018 4.120 -0.005 0.000 0.315 336 V C -1.089 174.903 176.094 -0.170 0.000 1.087 336 V CA -1.003 61.179 62.300 -0.197 0.000 0.982 336 V CB 2.324 34.099 31.823 -0.080 0.000 1.039 336 V HN 0.771 nan 8.190 nan 0.000 0.437 337 K N 4.196 124.545 120.400 -0.086 0.000 2.541 337 K HA 0.653 4.970 4.320 -0.005 0.000 0.250 337 K C -1.773 174.795 176.600 -0.053 0.000 0.950 337 K CA -0.221 56.042 56.287 -0.041 0.000 0.805 337 K CB 1.318 33.818 32.500 0.001 0.000 1.166 337 K HN 0.597 nan 8.250 nan 0.000 0.430 338 L N 4.401 125.580 121.223 -0.073 0.000 2.322 338 L HA 0.653 4.991 4.340 -0.005 0.000 0.281 338 L C -0.332 176.488 176.870 -0.082 0.000 1.014 338 L CA -0.697 54.069 54.840 -0.123 0.000 0.815 338 L CB 1.545 43.440 42.059 -0.274 0.000 1.247 338 L HN 0.813 nan 8.230 nan 0.000 0.421 339 D N 0.978 121.336 120.400 -0.070 0.000 2.759 339 D HA 0.158 4.796 4.640 -0.005 0.000 0.321 339 D C -0.448 175.833 176.300 -0.032 0.000 1.267 339 D CA -0.709 53.256 54.000 -0.057 0.000 0.933 339 D CB 0.795 41.569 40.800 -0.044 0.000 1.431 339 D HN 0.444 nan 8.370 nan 0.000 0.504 340 N N -0.703 117.984 118.700 -0.021 0.000 2.738 340 N HA -0.161 4.577 4.740 -0.005 0.000 0.249 340 N C -0.727 174.787 175.510 0.006 0.000 1.047 340 N CA 0.346 53.396 53.050 -0.001 0.000 0.707 340 N CB -1.197 37.297 38.487 0.012 0.000 0.937 340 N HN 0.381 nan 8.380 nan 0.000 0.545 341 I N 1.195 121.765 120.570 -0.000 0.000 2.496 341 I HA 0.155 4.322 4.170 -0.005 0.000 0.285 341 I C 1.273 177.408 176.117 0.029 0.000 1.080 341 I CA -0.049 61.258 61.300 0.012 0.000 1.404 341 I CB 0.562 38.574 38.000 0.020 0.000 1.403 341 I HN 0.076 nan 8.210 nan 0.000 0.539 342 I N 7.186 127.779 120.570 0.038 0.000 2.471 342 I HA 0.186 4.354 4.170 -0.005 0.000 0.286 342 I C 0.077 176.220 176.117 0.043 0.000 1.079 342 I CA 0.011 61.338 61.300 0.045 0.000 1.398 342 I CB 0.321 38.356 38.000 0.057 0.000 1.403 342 I HN 0.379 nan 8.210 nan 0.000 0.530 343 I N 6.671 127.266 120.570 0.043 0.000 2.428 343 I HA 0.283 4.450 4.170 -0.005 0.000 0.296 343 I C 0.248 176.387 176.117 0.035 0.000 0.985 343 I CA -0.337 60.987 61.300 0.041 0.000 1.260 343 I CB 1.126 39.153 38.000 0.045 0.000 1.389 343 I HN 0.607 nan 8.210 nan 0.000 0.484 344 N N 0.000 118.718 118.700 0.030 0.000 1.763 344 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 344 N CA 0.000 53.064 53.050 0.023 0.000 0.885 344 N CB 0.000 38.499 38.487 0.020 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667