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 3ek2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFLDGKRIL LTGLLSNRSI AYGIAKACKR EGAELAFTYV GDRFKDRITE DATA SEQUENCE FAAEFGSELV FPCDVADDAQ IDALFASLKT HWDSLDGLVH SIGFAPREAI DATA SEQUENCE AGDFLDGLTR ENFRIAHDIS AYSFPALAKA ALPMLSDDAS LLTLSYLGAE DATA SEQUENCE RAIPNYNTMG LAKAALEASV RYLAVSLGAK GVRVNAISAG PIKXXXXXXX DATA SEQUENCE XXFGKILDFV ESNSPLKRNV TIEQVGNAGA FLLSDLASGV TAEVMHVDSG DATA SEQUENCE FNAVVGGM 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 G N 0.381 109.174 108.800 -0.012 0.000 2.491 2 G HA2 0.439 4.397 3.960 -0.004 0.000 0.242 2 G HA3 0.439 4.397 3.960 -0.004 0.000 0.242 2 G C 0.388 175.269 174.900 -0.032 0.000 1.266 2 G CA 0.269 45.324 45.100 -0.076 0.000 0.844 2 G HN 1.381 nan 8.290 nan 0.000 0.571 3 F N -0.069 119.892 119.950 0.019 0.000 2.802 3 F HA 0.289 4.813 4.527 -0.005 0.000 0.300 3 F C 1.168 176.968 175.800 0.000 0.000 1.168 3 F CA -0.016 57.995 58.000 0.018 0.000 1.433 3 F CB -0.067 38.959 39.000 0.042 0.000 1.115 3 F HN 0.200 nan 8.300 nan 0.000 0.582 4 L N 0.538 121.725 121.223 -0.059 0.000 3.066 4 L HA 0.238 4.576 4.340 -0.004 0.000 0.265 4 L C -0.243 176.595 176.870 -0.053 0.000 1.232 4 L CA -0.437 54.385 54.840 -0.029 0.000 1.031 4 L CB -0.262 41.737 42.059 -0.100 0.000 1.379 4 L HN -0.053 nan 8.230 nan 0.000 0.563 5 D N 0.520 120.898 120.400 -0.036 0.000 2.487 5 D HA 0.275 4.912 4.640 -0.004 0.000 0.243 5 D C 1.346 177.620 176.300 -0.043 0.000 1.154 5 D CA 1.724 55.701 54.000 -0.038 0.000 0.876 5 D CB 0.805 41.593 40.800 -0.018 0.000 1.161 5 D HN 0.330 nan 8.370 nan 0.000 0.478 6 G N 3.396 112.160 108.800 -0.059 0.000 2.225 6 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.254 6 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.254 6 G C 0.275 175.096 174.900 -0.132 0.000 0.988 6 G CA 0.019 45.071 45.100 -0.081 0.000 0.625 6 G HN 0.529 nan 8.290 nan 0.000 0.527 7 K N 1.057 121.383 120.400 -0.124 0.000 2.368 7 K HA 0.355 4.672 4.320 -0.004 0.000 0.282 7 K C 0.559 177.008 176.600 -0.252 0.000 1.035 7 K CA -0.156 56.036 56.287 -0.158 0.000 0.973 7 K CB 0.718 33.158 32.500 -0.099 0.000 0.957 7 K HN 0.388 nan 8.250 nan 0.000 0.474 8 R N 3.245 123.508 120.500 -0.396 0.000 2.229 8 R HA 0.444 4.782 4.340 -0.004 0.000 0.332 8 R C -0.114 175.938 176.300 -0.415 0.000 0.989 8 R CA -0.322 55.330 56.100 -0.747 0.000 0.842 8 R CB 0.601 30.016 30.300 -1.474 0.000 1.119 8 R HN 0.466 nan 8.270 nan 0.000 0.456 9 I N 4.029 124.511 120.570 -0.146 0.000 2.498 9 I HA 0.265 4.433 4.170 -0.004 0.000 0.290 9 I C -0.983 175.230 176.117 0.160 0.000 1.032 9 I CA -1.190 60.128 61.300 0.031 0.000 1.073 9 I CB 2.053 40.029 38.000 -0.040 0.000 1.251 9 I HN 0.293 nan 8.210 nan 0.000 0.426 10 L N 7.603 128.925 121.223 0.164 0.000 2.282 10 L HA 0.598 4.935 4.340 -0.004 0.000 0.288 10 L C -1.303 175.567 176.870 -0.001 0.000 1.033 10 L CA -0.135 54.754 54.840 0.083 0.000 0.807 10 L CB 1.184 43.330 42.059 0.145 0.000 1.209 10 L HN 0.421 nan 8.230 nan 0.000 0.423 11 L N 4.503 125.660 121.223 -0.110 0.000 2.333 11 L HA 0.652 4.990 4.340 -0.004 0.000 0.280 11 L C 0.326 177.236 176.870 0.066 0.000 1.004 11 L CA -0.252 54.564 54.840 -0.039 0.000 0.820 11 L CB 2.038 44.036 42.059 -0.102 0.000 1.247 11 L HN 0.765 nan 8.230 nan 0.000 0.416 12 T N -1.385 113.211 114.554 0.069 0.000 2.944 12 T HA 0.653 5.000 4.350 -0.004 0.000 0.284 12 T C 0.932 175.652 174.700 0.033 0.000 1.010 12 T CA -0.057 62.080 62.100 0.062 0.000 1.025 12 T CB 1.662 70.546 68.868 0.027 0.000 1.079 12 T HN 0.999 nan 8.240 nan 0.000 0.516 13 G N 0.392 109.199 108.800 0.013 0.000 2.159 13 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.256 13 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.256 13 G C -0.026 174.868 174.900 -0.010 0.000 0.977 13 G CA 0.106 45.188 45.100 -0.030 0.000 0.652 13 G HN 0.998 nan 8.290 nan 0.000 0.531 14 L N 1.142 122.396 121.223 0.051 0.000 2.363 14 L HA 0.537 4.874 4.340 -0.004 0.000 0.286 14 L C 1.436 178.302 176.870 -0.007 0.000 1.106 14 L CA -0.545 54.300 54.840 0.009 0.000 0.859 14 L CB 0.192 42.283 42.059 0.054 0.000 1.223 14 L HN 0.213 nan 8.230 nan 0.000 0.446 15 L N 3.144 124.333 121.223 -0.056 0.000 2.537 15 L HA 0.248 4.586 4.340 -0.004 0.000 0.224 15 L C 0.709 177.689 176.870 0.183 0.000 1.065 15 L CA 0.193 55.035 54.840 0.004 0.000 0.860 15 L CB 0.322 42.302 42.059 -0.131 0.000 1.086 15 L HN 0.714 nan 8.230 nan 0.000 0.482 16 S N -1.752 113.929 115.700 -0.031 0.000 2.636 16 S HA 0.105 4.573 4.470 -0.004 0.000 0.268 16 S C 0.008 174.453 174.600 -0.259 0.000 1.159 16 S CA -0.263 57.957 58.200 0.034 0.000 0.815 16 S CB 0.838 64.074 63.200 0.059 0.000 1.130 16 S HN 0.276 nan 8.310 nan 0.000 0.471 17 N N 0.200 118.753 118.700 -0.244 0.000 2.573 17 N HA -0.015 4.723 4.740 -0.004 0.000 0.187 17 N C 1.291 176.588 175.510 -0.355 0.000 1.107 17 N CA 0.331 52.924 53.050 -0.761 0.000 0.918 17 N CB -0.226 37.926 38.487 -0.558 0.000 0.966 17 N HN 0.523 nan 8.380 nan 0.000 0.448 18 R N -0.045 120.373 120.500 -0.137 0.000 2.300 18 R HA 0.206 4.544 4.340 -0.004 0.000 0.199 18 R C -0.091 176.214 176.300 0.008 0.000 0.920 18 R CA -0.103 55.980 56.100 -0.030 0.000 1.046 18 R CB 0.282 30.569 30.300 -0.021 0.000 0.984 18 R HN 0.131 nan 8.270 nan 0.000 0.493 19 S N 1.115 116.811 115.700 -0.007 0.000 2.560 19 S HA 0.026 4.494 4.470 -0.004 0.000 0.284 19 S C 1.584 176.228 174.600 0.073 0.000 1.327 19 S CA -0.237 57.973 58.200 0.016 0.000 1.055 19 S CB 0.749 63.943 63.200 -0.011 0.000 0.868 19 S HN 0.129 nan 8.310 nan 0.000 0.506 20 I N 2.049 122.648 120.570 0.048 0.000 2.248 20 I HA -0.282 3.885 4.170 -0.004 0.000 0.248 20 I C 2.461 178.612 176.117 0.056 0.000 1.107 20 I CA 1.533 62.867 61.300 0.056 0.000 1.373 20 I CB -0.429 37.592 38.000 0.036 0.000 1.055 20 I HN 0.804 nan 8.210 nan 0.000 0.418 21 A N -0.350 122.496 122.820 0.043 0.000 2.019 21 A HA -0.267 4.051 4.320 -0.004 0.000 0.219 21 A C 2.232 179.842 177.584 0.044 0.000 1.164 21 A CA 1.360 53.419 52.037 0.036 0.000 0.644 21 A CB -0.866 18.159 19.000 0.042 0.000 0.805 21 A HN 0.556 nan 8.150 nan 0.000 0.449 22 Y N 0.589 120.860 120.300 -0.049 0.000 2.200 22 Y HA 0.016 4.563 4.550 -0.004 0.000 0.290 22 Y C 2.419 178.333 175.900 0.023 0.000 1.137 22 Y CA 1.380 59.462 58.100 -0.029 0.000 1.163 22 Y CB -0.675 37.756 38.460 -0.048 0.000 0.988 22 Y HN 0.237 nan 8.280 nan 0.000 0.518 23 G N 0.560 109.417 108.800 0.096 0.000 2.442 23 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.219 23 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.219 23 G C 1.675 176.549 174.900 -0.043 0.000 1.141 23 G CA 1.370 46.488 45.100 0.030 0.000 0.763 23 G HN 0.502 nan 8.290 nan 0.000 0.554 24 I N 1.185 121.730 120.570 -0.042 0.000 2.286 24 I HA -0.103 4.064 4.170 -0.004 0.000 0.245 24 I C 3.304 179.330 176.117 -0.152 0.000 1.104 24 I CA 0.810 62.077 61.300 -0.055 0.000 1.397 24 I CB -0.302 37.683 38.000 -0.025 0.000 1.072 24 I HN 0.234 nan 8.210 nan 0.000 0.417 25 A N 1.105 123.765 122.820 -0.267 0.000 1.892 25 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 25 A C 2.347 179.593 177.584 -0.564 0.000 1.188 25 A CA 1.799 53.514 52.037 -0.536 0.000 0.631 25 A CB -0.525 17.955 19.000 -0.866 0.000 0.822 25 A HN 0.315 nan 8.150 nan 0.000 0.447 26 K N -0.642 119.512 120.400 -0.411 0.000 2.032 26 K HA -0.116 4.202 4.320 -0.004 0.000 0.209 26 K C 2.347 178.908 176.600 -0.066 0.000 1.048 26 K CA 1.259 57.480 56.287 -0.111 0.000 0.927 26 K CB -0.330 32.117 32.500 -0.089 0.000 0.712 26 K HN 0.469 nan 8.250 nan 0.000 0.441 27 A N 0.864 123.636 122.820 -0.080 0.000 1.897 27 A HA -0.147 4.170 4.320 -0.004 0.000 0.215 27 A C 2.453 179.977 177.584 -0.100 0.000 1.181 27 A CA 1.296 53.304 52.037 -0.049 0.000 0.620 27 A CB -0.835 18.169 19.000 0.006 0.000 0.821 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 C N -0.768 118.465 119.300 -0.112 0.000 2.432 28 C HA -0.042 4.415 4.460 -0.004 0.000 0.277 28 C C 2.706 177.623 174.990 -0.122 0.000 1.249 28 C CA 1.519 60.461 59.018 -0.126 0.000 1.725 28 C CB -0.782 26.886 27.740 -0.120 0.000 2.028 28 C HN 0.688 nan 8.230 nan 0.000 0.477 29 K N 1.355 121.702 120.400 -0.088 0.000 2.057 29 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 29 K C 2.272 178.862 176.600 -0.017 0.000 1.049 29 K CA 1.395 57.682 56.287 -0.000 0.000 0.931 29 K CB -0.513 32.074 32.500 0.146 0.000 0.714 29 K HN 0.387 nan 8.250 nan 0.000 0.440 30 R N 0.352 120.829 120.500 -0.037 0.000 2.105 30 R HA -0.108 4.230 4.340 -0.004 0.000 0.239 30 R C 0.692 176.910 176.300 -0.135 0.000 1.135 30 R CA 1.612 57.676 56.100 -0.059 0.000 0.967 30 R CB -0.025 30.244 30.300 -0.052 0.000 0.861 30 R HN 0.183 nan 8.270 nan 0.000 0.442 31 E N -0.868 119.185 120.200 -0.244 0.000 2.403 31 E HA 0.084 4.431 4.350 -0.004 0.000 0.188 31 E C 0.651 177.109 176.600 -0.236 0.000 1.056 31 E CA 0.640 56.807 56.400 -0.389 0.000 0.892 31 E CB 0.856 30.021 29.700 -0.891 0.000 1.049 31 E HN 0.623 nan 8.360 nan 0.000 0.465 32 G N 0.954 109.675 108.800 -0.132 0.000 2.141 32 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.231 32 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.231 32 G C 0.538 175.399 174.900 -0.064 0.000 0.984 32 G CA 0.058 45.113 45.100 -0.076 0.000 0.660 32 G HN 0.506 nan 8.290 nan 0.000 0.525 33 A N -0.212 122.561 122.820 -0.077 0.000 2.425 33 A HA 0.623 4.941 4.320 -0.004 0.000 0.242 33 A C 0.399 177.966 177.584 -0.029 0.000 1.077 33 A CA 0.323 52.316 52.037 -0.072 0.000 0.781 33 A CB 0.345 19.294 19.000 -0.085 0.000 1.020 33 A HN 0.504 nan 8.150 nan 0.000 0.494 34 E N 0.456 120.631 120.200 -0.042 0.000 2.175 34 E HA 0.532 4.879 4.350 -0.004 0.000 0.278 34 E C -1.079 175.604 176.600 0.139 0.000 0.969 34 E CA -0.209 56.230 56.400 0.064 0.000 0.796 34 E CB 1.390 31.131 29.700 0.067 0.000 1.104 34 E HN 0.536 nan 8.360 nan 0.000 0.395 35 L N 1.738 123.090 121.223 0.215 0.000 2.334 35 L HA 0.822 5.160 4.340 -0.004 0.000 0.273 35 L C -0.292 176.624 176.870 0.076 0.000 1.013 35 L CA -0.950 53.933 54.840 0.072 0.000 0.816 35 L CB 1.727 43.693 42.059 -0.155 0.000 1.278 35 L HN 0.552 nan 8.230 nan 0.000 0.431 36 A N 1.847 124.554 122.820 -0.188 0.000 2.469 36 A HA 0.926 5.244 4.320 -0.004 0.000 0.299 36 A C -1.507 175.781 177.584 -0.494 0.000 1.098 36 A CA -0.376 51.526 52.037 -0.225 0.000 0.737 36 A CB 1.439 20.280 19.000 -0.265 0.000 1.312 36 A HN 0.498 nan 8.150 nan 0.000 0.414 37 F N -0.048 119.985 119.950 0.139 0.000 2.588 37 F HA 0.610 5.136 4.527 -0.002 0.000 0.310 37 F C 0.740 176.668 175.800 0.213 0.000 1.082 37 F CA -0.283 57.810 58.000 0.155 0.000 0.929 37 F CB 2.720 41.813 39.000 0.155 0.000 1.254 37 F HN 0.687 nan 8.300 nan 0.000 0.455 38 T N -0.788 113.979 114.554 0.355 0.000 2.952 38 T HA 0.803 5.151 4.350 -0.004 0.000 0.286 38 T C -1.136 173.774 174.700 0.349 0.000 1.024 38 T CA -0.614 61.653 62.100 0.278 0.000 1.029 38 T CB 1.932 70.861 68.868 0.103 0.000 1.094 38 T HN 0.672 nan 8.240 nan 0.000 0.515 39 Y N -1.890 118.497 120.300 0.145 0.000 2.609 39 Y HA 0.718 5.265 4.550 -0.004 0.000 0.336 39 Y C -1.873 174.068 175.900 0.069 0.000 1.129 39 Y CA -1.684 56.499 58.100 0.138 0.000 1.040 39 Y CB 0.948 39.585 38.460 0.295 0.000 1.310 39 Y HN 0.497 nan 8.280 nan 0.000 0.460 40 V N 2.595 122.543 119.914 0.056 0.000 2.378 40 V HA 0.813 4.931 4.120 -0.004 0.000 0.288 40 V C 0.277 176.430 176.094 0.097 0.000 1.016 40 V CA -0.016 62.259 62.300 -0.042 0.000 0.840 40 V CB 0.481 32.249 31.823 -0.093 0.000 0.994 40 V HN 1.484 nan 8.190 nan 0.000 0.431 41 G N 3.985 112.835 108.800 0.084 0.000 2.895 41 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.686 41 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.686 41 G C 0.050 175.140 174.900 0.318 0.000 1.108 41 G CA -0.021 45.170 45.100 0.152 0.000 0.761 41 G HN 0.782 nan 8.290 nan 0.000 0.611 42 D N 1.242 121.780 120.400 0.229 0.000 2.182 42 D HA -0.084 4.553 4.640 -0.004 0.000 0.201 42 D C 2.833 179.228 176.300 0.159 0.000 0.986 42 D CA 2.849 56.988 54.000 0.232 0.000 0.847 42 D CB 0.021 40.897 40.800 0.127 0.000 0.942 42 D HN 1.069 nan 8.370 nan 0.000 0.467 43 R N -0.299 120.289 120.500 0.147 0.000 2.170 43 R HA -0.125 4.212 4.340 -0.004 0.000 0.242 43 R C 2.088 178.466 176.300 0.130 0.000 1.145 43 R CA 1.661 57.829 56.100 0.114 0.000 0.984 43 R CB -1.686 28.687 30.300 0.121 0.000 0.869 43 R HN 0.412 nan 8.270 nan 0.000 0.455 44 F N 0.119 120.092 119.950 0.038 0.000 2.695 44 F HA 0.282 4.806 4.527 -0.005 0.000 0.303 44 F C 2.018 177.687 175.800 -0.217 0.000 1.091 44 F CA -0.250 57.745 58.000 -0.008 0.000 1.300 44 F CB 0.392 39.453 39.000 0.102 0.000 1.071 44 F HN 0.194 nan 8.300 nan 0.000 0.578 45 K N 0.406 120.607 120.400 -0.332 0.000 2.032 45 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 45 K C 1.490 177.773 176.600 -0.528 0.000 1.048 45 K CA 2.288 58.132 56.287 -0.737 0.000 0.927 45 K CB -0.139 32.104 32.500 -0.429 0.000 0.712 45 K HN 0.125 nan 8.250 nan 0.000 0.441 46 D N -0.347 119.825 120.400 -0.380 0.000 2.144 46 D HA -0.150 4.487 4.640 -0.004 0.000 0.199 46 D C 2.340 178.394 176.300 -0.411 0.000 0.984 46 D CA 1.720 55.522 54.000 -0.330 0.000 0.834 46 D CB -0.250 40.401 40.800 -0.248 0.000 0.955 46 D HN 0.355 nan 8.370 nan 0.000 0.465 47 R N 0.655 120.804 120.500 -0.586 0.000 2.090 47 R HA -0.000 4.337 4.340 -0.004 0.000 0.228 47 R C 2.171 178.158 176.300 -0.521 0.000 1.110 47 R CA 0.959 56.646 56.100 -0.688 0.000 0.973 47 R CB -1.381 28.292 30.300 -1.046 0.000 0.869 47 R HN 0.194 nan 8.270 nan 0.000 0.440 48 I N 0.922 121.208 120.570 -0.474 0.000 2.394 48 I HA -0.126 4.042 4.170 -0.004 0.000 0.251 48 I C 2.036 178.060 176.117 -0.156 0.000 1.136 48 I CA 1.875 63.130 61.300 -0.075 0.000 1.425 48 I CB -0.181 37.876 38.000 0.095 0.000 1.079 48 I HN 0.362 nan 8.210 nan 0.000 0.425 49 T N -0.066 114.331 114.554 -0.261 0.000 2.788 49 T HA -0.212 4.135 4.350 -0.004 0.000 0.268 49 T C 1.819 176.398 174.700 -0.202 0.000 1.044 49 T CA 1.662 63.631 62.100 -0.217 0.000 1.139 49 T CB -0.209 68.521 68.868 -0.229 0.000 0.867 49 T HN 0.495 nan 8.240 nan 0.000 0.454 50 E N -0.167 119.873 120.200 -0.266 0.000 2.072 50 E HA -0.089 4.259 4.350 -0.004 0.000 0.190 50 E C 1.738 178.147 176.600 -0.319 0.000 0.982 50 E CA 0.802 57.014 56.400 -0.313 0.000 0.803 50 E CB -0.124 29.323 29.700 -0.421 0.000 0.755 50 E HN 0.429 nan 8.360 nan 0.000 0.453 51 F N 1.030 120.857 119.950 -0.205 0.000 2.102 51 F HA -0.130 4.394 4.527 -0.004 0.000 0.298 51 F C 2.438 178.099 175.800 -0.232 0.000 1.105 51 F CA 1.225 59.122 58.000 -0.171 0.000 1.239 51 F CB -0.896 38.048 39.000 -0.094 0.000 0.991 51 F HN 0.110 nan 8.300 nan 0.000 0.474 52 A N -0.034 122.683 122.820 -0.171 0.000 1.908 52 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 52 A C 2.433 180.054 177.584 0.061 0.000 1.181 52 A CA 2.074 54.026 52.037 -0.142 0.000 0.627 52 A CB -1.359 17.605 19.000 -0.060 0.000 0.818 52 A HN 0.328 nan 8.150 nan 0.000 0.445 53 A N -0.363 122.430 122.820 -0.044 0.000 1.898 53 A HA -0.168 4.149 4.320 -0.004 0.000 0.216 53 A C 2.010 179.542 177.584 -0.087 0.000 1.181 53 A CA 1.768 53.775 52.037 -0.050 0.000 0.620 53 A CB -0.590 18.354 19.000 -0.095 0.000 0.819 53 A HN 0.712 nan 8.150 nan 0.000 0.442 54 E N -1.083 119.000 120.200 -0.195 0.000 2.171 54 E HA -0.213 4.135 4.350 -0.004 0.000 0.197 54 E C 0.580 176.912 176.600 -0.447 0.000 0.997 54 E CA 1.327 57.512 56.400 -0.358 0.000 0.810 54 E CB -0.213 29.189 29.700 -0.497 0.000 0.738 54 E HN 0.600 nan 8.360 nan 0.000 0.467 55 F N -0.117 119.890 119.950 0.095 0.000 2.660 55 F HA 0.347 4.872 4.527 -0.004 0.000 0.297 55 F C 1.321 177.203 175.800 0.137 0.000 1.132 55 F CA 0.357 58.441 58.000 0.139 0.000 1.372 55 F CB 0.657 39.817 39.000 0.266 0.000 1.003 55 F HN 0.124 nan 8.300 nan 0.000 0.524 56 G N 0.921 109.825 108.800 0.173 0.000 2.249 56 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.273 56 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.273 56 G C 0.216 175.221 174.900 0.175 0.000 1.036 56 G CA 0.552 45.736 45.100 0.141 0.000 0.824 56 G HN 0.506 nan 8.290 nan 0.000 0.504 57 S N -1.350 114.478 115.700 0.213 0.000 2.526 57 S HA 0.653 5.121 4.470 -0.004 0.000 0.293 57 S C 0.634 175.302 174.600 0.113 0.000 1.092 57 S CA -0.282 58.048 58.200 0.216 0.000 0.980 57 S CB 1.510 64.949 63.200 0.399 0.000 1.048 57 S HN 0.289 nan 8.310 nan 0.000 0.483 58 E N 2.728 122.950 120.200 0.037 0.000 2.538 58 E HA 0.255 4.602 4.350 -0.004 0.000 0.207 58 E C -0.666 175.831 176.600 -0.172 0.000 1.002 58 E CA 0.014 56.381 56.400 -0.055 0.000 0.952 58 E CB 0.403 30.068 29.700 -0.059 0.000 1.031 58 E HN 0.501 nan 8.360 nan 0.000 0.476 59 L N 2.637 123.762 121.223 -0.163 0.000 2.302 59 L HA 0.284 4.621 4.340 -0.004 0.000 0.285 59 L C -0.304 176.336 176.870 -0.383 0.000 1.090 59 L CA -0.776 53.809 54.840 -0.425 0.000 0.866 59 L CB 0.501 42.339 42.059 -0.368 0.000 1.244 59 L HN -0.093 nan 8.230 nan 0.000 0.435 60 V N 0.108 119.599 119.914 -0.705 0.000 2.709 60 V HA 0.699 4.816 4.120 -0.004 0.000 0.308 60 V C -0.951 174.755 176.094 -0.646 0.000 1.062 60 V CA -0.649 61.440 62.300 -0.352 0.000 0.901 60 V CB 1.977 33.742 31.823 -0.097 0.000 1.003 60 V HN 0.389 nan 8.190 nan 0.000 0.425 61 F N 4.221 124.315 119.950 0.240 0.000 2.581 61 F HA 0.743 5.271 4.527 0.002 0.000 0.311 61 F C -2.567 173.079 175.800 -0.256 0.000 1.113 61 F CA -2.287 55.741 58.000 0.046 0.000 0.935 61 F CB 2.661 41.602 39.000 -0.098 0.000 1.232 61 F HN 0.380 nan 8.300 nan 0.000 0.445 62 P HA 0.138 nan 4.420 nan 0.000 0.271 62 P C -0.713 176.406 177.300 -0.301 0.000 1.216 62 P CA -0.076 62.589 63.100 -0.725 0.000 0.771 62 P CB 1.419 32.857 31.700 -0.437 0.000 0.864 63 C N 3.832 122.968 119.300 -0.273 0.000 3.220 63 C HA 0.189 4.647 4.460 -0.004 0.000 0.352 63 C C -0.718 174.214 174.990 -0.097 0.000 1.031 63 C CA -0.589 58.347 59.018 -0.135 0.000 1.338 63 C CB -0.589 27.091 27.740 -0.099 0.000 1.763 63 C HN 0.558 nan 8.230 nan 0.000 0.548 64 D N 2.826 123.177 120.400 -0.080 0.000 2.365 64 D HA 0.154 4.792 4.640 -0.004 0.000 0.237 64 D C 1.404 177.700 176.300 -0.007 0.000 1.190 64 D CA 0.059 54.027 54.000 -0.053 0.000 0.867 64 D CB 1.552 42.319 40.800 -0.055 0.000 1.050 64 D HN 0.613 nan 8.370 nan 0.000 0.491 65 V N 2.686 122.610 119.914 0.017 0.000 3.241 65 V HA -0.042 4.075 4.120 -0.004 0.000 0.269 65 V C 1.881 178.041 176.094 0.111 0.000 1.151 65 V CA 1.380 63.727 62.300 0.078 0.000 1.158 65 V CB -0.890 31.001 31.823 0.113 0.000 0.764 65 V HN 0.486 nan 8.190 nan 0.000 0.508 66 A N -0.023 122.836 122.820 0.065 0.000 2.121 66 A HA -0.058 4.260 4.320 -0.004 0.000 0.218 66 A C 1.286 178.906 177.584 0.060 0.000 1.154 66 A CA 1.273 53.348 52.037 0.064 0.000 0.679 66 A CB -0.362 18.650 19.000 0.019 0.000 0.795 66 A HN 0.609 nan 8.150 nan 0.000 0.458 67 D N -0.376 120.056 120.400 0.052 0.000 2.392 67 D HA 0.237 4.875 4.640 -0.004 0.000 0.228 67 D C -0.378 175.959 176.300 0.062 0.000 1.074 67 D CA -0.436 53.589 54.000 0.042 0.000 0.838 67 D CB 0.921 41.732 40.800 0.018 0.000 1.067 67 D HN 0.026 nan 8.370 nan 0.000 0.511 68 D N 2.812 123.254 120.400 0.069 0.000 2.149 68 D HA -0.155 4.482 4.640 -0.004 0.000 0.198 68 D C 1.755 178.092 176.300 0.061 0.000 0.990 68 D CA 1.085 55.133 54.000 0.081 0.000 0.839 68 D CB 0.076 40.919 40.800 0.072 0.000 0.948 68 D HN 0.542 nan 8.370 nan 0.000 0.460 69 A N 0.664 123.509 122.820 0.042 0.000 1.898 69 A HA -0.205 4.113 4.320 -0.004 0.000 0.216 69 A C 2.124 179.724 177.584 0.027 0.000 1.181 69 A CA 1.248 53.305 52.037 0.032 0.000 0.620 69 A CB -0.534 18.480 19.000 0.023 0.000 0.819 69 A HN 0.195 nan 8.150 nan 0.000 0.442 70 Q N -0.611 119.201 119.800 0.019 0.000 2.124 70 Q HA -0.082 4.255 4.340 -0.004 0.000 0.202 70 Q C 2.009 178.010 176.000 0.002 0.000 0.977 70 Q CA 1.365 57.167 55.803 -0.001 0.000 0.850 70 Q CB -0.266 28.460 28.738 -0.019 0.000 0.901 70 Q HN 0.737 nan 8.270 nan 0.000 0.429 71 I N 0.878 121.475 120.570 0.045 0.000 2.252 71 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 71 I C 1.619 177.824 176.117 0.147 0.000 1.102 71 I CA 1.064 62.421 61.300 0.095 0.000 1.385 71 I CB -0.203 37.875 38.000 0.131 0.000 1.064 71 I HN 0.190 nan 8.210 nan 0.000 0.414 72 D N 0.990 121.455 120.400 0.109 0.000 2.162 72 D HA -0.067 4.570 4.640 -0.004 0.000 0.203 72 D C 2.226 178.574 176.300 0.079 0.000 0.967 72 D CA 1.283 55.352 54.000 0.116 0.000 0.840 72 D CB 0.115 40.961 40.800 0.076 0.000 0.972 72 D HN 0.305 nan 8.370 nan 0.000 0.482 73 A N 1.318 124.156 122.820 0.030 0.000 1.972 73 A HA -0.136 4.182 4.320 -0.004 0.000 0.219 73 A C 2.155 179.693 177.584 -0.076 0.000 1.169 73 A CA 0.709 52.745 52.037 -0.003 0.000 0.635 73 A CB -0.528 18.473 19.000 0.002 0.000 0.810 73 A HN 0.205 nan 8.150 nan 0.000 0.446 74 L N -1.192 119.936 121.223 -0.159 0.000 1.989 74 L HA -0.113 4.224 4.340 -0.004 0.000 0.211 74 L C 2.090 178.596 176.870 -0.608 0.000 1.071 74 L CA 2.182 56.759 54.840 -0.439 0.000 0.749 74 L CB -0.870 40.831 42.059 -0.595 0.000 0.890 74 L HN 0.335 nan 8.230 nan 0.000 0.431 75 F N -0.167 119.689 119.950 -0.157 0.000 2.325 75 F HA 0.059 4.585 4.527 -0.002 0.000 0.299 75 F C 2.480 178.212 175.800 -0.112 0.000 1.090 75 F CA 0.909 58.824 58.000 -0.142 0.000 1.392 75 F CB -1.195 37.755 39.000 -0.083 0.000 1.053 75 F HN 0.197 nan 8.300 nan 0.000 0.521 76 A N -0.725 122.120 122.820 0.042 0.000 1.902 76 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 76 A C 2.427 179.997 177.584 -0.024 0.000 1.181 76 A CA 2.069 54.117 52.037 0.018 0.000 0.623 76 A CB -1.046 17.967 19.000 0.022 0.000 0.818 76 A HN 0.284 nan 8.150 nan 0.000 0.443 77 S N -0.812 114.836 115.700 -0.086 0.000 2.355 77 S HA -0.096 4.372 4.470 -0.004 0.000 0.222 77 S C 1.852 176.394 174.600 -0.096 0.000 1.031 77 S CA 1.365 59.536 58.200 -0.049 0.000 0.993 77 S CB -0.341 62.851 63.200 -0.013 0.000 0.859 77 S HN 0.467 nan 8.310 nan 0.000 0.453 78 L N 1.911 122.883 121.223 -0.418 0.000 2.141 78 L HA 0.040 4.378 4.340 -0.004 0.000 0.209 78 L C 1.998 178.847 176.870 -0.035 0.000 1.094 78 L CA 1.651 56.247 54.840 -0.406 0.000 0.763 78 L CB -0.453 41.269 42.059 -0.563 0.000 0.908 78 L HN 0.061 nan 8.230 nan 0.000 0.437 79 K N -0.607 119.799 120.400 0.011 0.000 2.209 79 K HA -0.136 4.181 4.320 -0.004 0.000 0.204 79 K C 2.030 178.660 176.600 0.050 0.000 1.048 79 K CA 1.716 58.050 56.287 0.078 0.000 0.940 79 K CB -0.636 31.904 32.500 0.067 0.000 0.729 79 K HN 0.567 nan 8.250 nan 0.000 0.451 80 T N -2.202 112.340 114.554 -0.020 0.000 3.007 80 T HA -0.093 4.255 4.350 -0.004 0.000 0.270 80 T C 1.447 176.014 174.700 -0.222 0.000 1.107 80 T CA 1.010 63.034 62.100 -0.127 0.000 1.118 80 T CB -0.338 68.409 68.868 -0.202 0.000 0.889 80 T HN 0.296 nan 8.240 nan 0.000 0.506 81 H N -1.716 117.382 119.070 0.047 0.000 2.506 81 H HA 0.235 4.789 4.556 -0.004 0.000 0.289 81 H C -0.292 175.181 175.328 0.240 0.000 1.009 81 H CA 0.188 56.266 56.048 0.050 0.000 1.303 81 H CB 0.433 30.119 29.762 -0.127 0.000 1.453 81 H HN 0.353 nan 8.280 nan 0.000 0.526 82 W N 1.724 123.125 121.300 0.168 0.000 2.683 82 W HA 0.177 4.830 4.660 -0.011 0.000 0.329 82 W C 0.782 177.340 176.519 0.065 0.000 1.037 82 W CA -1.516 55.892 57.345 0.106 0.000 1.232 82 W CB 1.133 30.651 29.460 0.098 0.000 1.390 82 W HN 0.119 nan 8.180 nan 0.000 0.465 83 D N 1.711 122.258 120.400 0.244 0.000 2.219 83 D HA -0.099 4.539 4.640 -0.004 0.000 0.205 83 D C 0.520 176.890 176.300 0.117 0.000 0.970 83 D CA 1.413 55.496 54.000 0.138 0.000 0.851 83 D CB 0.601 41.450 40.800 0.081 0.000 0.943 83 D HN 0.071 nan 8.370 nan 0.000 0.488 84 S N -0.873 114.892 115.700 0.110 0.000 2.564 84 S HA 0.503 4.971 4.470 -0.004 0.000 0.274 84 S C -1.293 173.342 174.600 0.058 0.000 1.124 84 S CA -1.156 57.083 58.200 0.064 0.000 0.869 84 S CB 1.809 65.011 63.200 0.003 0.000 1.105 84 S HN 0.103 nan 8.310 nan 0.000 0.472 85 L N 1.802 123.072 121.223 0.078 0.000 2.296 85 L HA 0.616 4.953 4.340 -0.004 0.000 0.286 85 L C -0.078 176.787 176.870 -0.009 0.000 1.023 85 L CA -0.067 54.824 54.840 0.084 0.000 0.812 85 L CB 1.261 43.446 42.059 0.209 0.000 1.223 85 L HN 0.857 nan 8.230 nan 0.000 0.421 86 D N 3.285 123.638 120.400 -0.077 0.000 2.366 86 D HA 0.256 4.894 4.640 -0.004 0.000 0.205 86 D C 0.466 176.745 176.300 -0.034 0.000 1.022 86 D CA 0.634 54.590 54.000 -0.073 0.000 0.868 86 D CB 1.036 41.765 40.800 -0.119 0.000 0.953 86 D HN 0.626 nan 8.370 nan 0.000 0.514 87 G N 0.536 109.335 108.800 -0.002 0.000 2.718 87 G HA2 0.513 4.470 3.960 -0.004 0.000 0.295 87 G HA3 0.513 4.470 3.960 -0.004 0.000 0.295 87 G C -2.137 172.813 174.900 0.085 0.000 1.421 87 G CA -0.508 44.609 45.100 0.029 0.000 0.902 87 G HN 0.027 nan 8.290 nan 0.000 0.501 88 L N 1.176 122.463 121.223 0.107 0.000 2.436 88 L HA 0.784 5.122 4.340 -0.004 0.000 0.268 88 L C -1.200 175.772 176.870 0.171 0.000 0.974 88 L CA -0.730 54.206 54.840 0.160 0.000 0.826 88 L CB 2.375 44.556 42.059 0.204 0.000 1.291 88 L HN 0.401 nan 8.230 nan 0.000 0.406 89 V N 4.635 124.634 119.914 0.142 0.000 2.378 89 V HA 0.370 4.488 4.120 -0.004 0.000 0.288 89 V C -0.580 175.601 176.094 0.146 0.000 1.016 89 V CA -0.532 61.835 62.300 0.112 0.000 0.840 89 V CB 1.170 33.018 31.823 0.042 0.000 0.994 89 V HN 0.774 nan 8.190 nan 0.000 0.431 90 H N 3.965 123.052 119.070 0.029 0.000 2.641 90 H HA 0.417 4.971 4.556 -0.004 0.000 0.295 90 H C -0.413 174.878 175.328 -0.061 0.000 1.070 90 H CA -0.045 56.010 56.048 0.012 0.000 1.257 90 H CB 1.549 31.302 29.762 -0.015 0.000 1.393 90 H HN 0.593 nan 8.280 nan 0.000 0.464 91 S N 7.278 122.829 115.700 -0.248 0.000 2.474 91 S HA 0.270 4.737 4.470 -0.004 0.000 0.224 91 S C -0.226 174.239 174.600 -0.226 0.000 1.209 91 S CA -0.650 57.439 58.200 -0.185 0.000 1.212 91 S CB -0.722 62.436 63.200 -0.071 0.000 1.137 91 S HN 0.662 nan 8.310 nan 0.000 0.446 92 I N -1.847 118.477 120.570 -0.409 0.000 3.108 92 I HA 1.046 5.214 4.170 -0.004 0.000 0.312 92 I C -0.112 175.903 176.117 -0.170 0.000 1.095 92 I CA -1.232 59.913 61.300 -0.258 0.000 1.000 92 I CB 2.050 39.899 38.000 -0.251 0.000 1.229 92 I HN 0.264 nan 8.210 nan 0.000 0.454 93 G N 2.341 111.128 108.800 -0.022 0.000 2.146 93 G HA2 0.430 4.387 3.960 -0.004 0.000 0.261 93 G HA3 0.430 4.387 3.960 -0.004 0.000 0.261 93 G C -2.027 172.945 174.900 0.120 0.000 1.745 93 G CA -0.633 44.492 45.100 0.041 0.000 0.905 93 G HN 0.875 nan 8.290 nan 0.000 0.746 94 F N 1.661 121.574 119.950 -0.062 0.000 2.650 94 F HA 0.829 5.353 4.527 -0.004 0.000 0.310 94 F C -0.857 174.899 175.800 -0.074 0.000 1.112 94 F CA 0.057 58.019 58.000 -0.063 0.000 0.986 94 F CB 1.963 40.935 39.000 -0.046 0.000 1.285 94 F HN 1.310 nan 8.300 nan 0.000 0.440 95 A N 5.151 127.378 122.820 -0.989 0.000 2.486 95 A HA 0.826 5.143 4.320 -0.004 0.000 0.300 95 A C -3.087 173.838 177.584 -1.098 0.000 1.048 95 A CA -1.894 49.685 52.037 -0.763 0.000 0.696 95 A CB 1.542 20.299 19.000 -0.404 0.000 1.278 95 A HN 0.437 nan 8.150 nan 0.000 0.405 96 P HA 0.021 nan 4.420 nan 0.000 0.266 96 P C 0.966 178.114 177.300 -0.253 0.000 1.193 96 P CA -0.083 62.845 63.100 -0.286 0.000 0.770 96 P CB 0.517 32.194 31.700 -0.039 0.000 0.836 97 R N 3.133 123.538 120.500 -0.158 0.000 2.105 97 R HA -0.194 4.143 4.340 -0.004 0.000 0.239 97 R C 1.112 177.365 176.300 -0.078 0.000 1.135 97 R CA 1.749 57.778 56.100 -0.119 0.000 0.967 97 R CB -0.783 29.484 30.300 -0.054 0.000 0.861 97 R HN 0.445 nan 8.270 nan 0.000 0.442 98 E N 0.917 121.086 120.200 -0.052 0.000 2.204 98 E HA -0.087 4.260 4.350 -0.004 0.000 0.194 98 E C 1.896 178.477 176.600 -0.033 0.000 0.989 98 E CA 1.015 57.397 56.400 -0.031 0.000 0.824 98 E CB -0.016 29.673 29.700 -0.019 0.000 0.756 98 E HN 0.577 nan 8.360 nan 0.000 0.477 99 A N 1.244 124.030 122.820 -0.057 0.000 2.206 99 A HA -0.006 4.311 4.320 -0.004 0.000 0.211 99 A C 1.773 179.330 177.584 -0.045 0.000 1.158 99 A CA 0.457 52.468 52.037 -0.044 0.000 0.761 99 A CB -0.405 18.558 19.000 -0.063 0.000 0.801 99 A HN 0.378 nan 8.150 nan 0.000 0.473 100 I N -5.172 115.355 120.570 -0.072 0.000 3.621 100 I HA 0.676 4.844 4.170 -0.004 0.000 0.325 100 I C 0.018 176.132 176.117 -0.005 0.000 1.554 100 I CA -0.264 60.995 61.300 -0.068 0.000 1.053 100 I CB 0.377 38.283 38.000 -0.158 0.000 1.302 100 I HN 0.067 nan 8.210 nan 0.000 0.518 101 A N 0.630 123.458 122.820 0.013 0.000 2.515 101 A HA 0.885 5.203 4.320 -0.004 0.000 0.298 101 A C 0.352 177.961 177.584 0.042 0.000 1.059 101 A CA -0.039 52.015 52.037 0.029 0.000 0.698 101 A CB 1.016 20.022 19.000 0.011 0.000 1.289 101 A HN 0.992 nan 8.150 nan 0.000 0.404 102 G N 1.069 109.899 108.800 0.051 0.000 2.552 102 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.265 102 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.265 102 G C -0.073 174.872 174.900 0.075 0.000 1.234 102 G CA 0.659 45.790 45.100 0.051 0.000 0.944 102 G HN 1.574 nan 8.290 nan 0.000 0.568 103 D N -0.649 119.793 120.400 0.070 0.000 2.382 103 D HA 0.437 5.075 4.640 -0.004 0.000 0.245 103 D C 1.379 177.760 176.300 0.134 0.000 1.120 103 D CA 0.266 54.326 54.000 0.100 0.000 0.890 103 D CB 0.315 41.157 40.800 0.070 0.000 1.201 103 D HN 0.477 nan 8.370 nan 0.000 0.433 104 F N 3.370 123.338 119.950 0.031 0.000 2.091 104 F HA -0.153 4.371 4.527 -0.004 0.000 0.299 104 F C 1.368 177.189 175.800 0.036 0.000 1.103 104 F CA 1.573 59.595 58.000 0.037 0.000 1.228 104 F CB -0.287 38.741 39.000 0.047 0.000 0.984 104 F HN 0.482 nan 8.300 nan 0.000 0.477 105 L N -0.348 120.761 121.223 -0.190 0.000 2.156 105 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 105 L C 2.138 178.901 176.870 -0.179 0.000 1.095 105 L CA 1.119 55.779 54.840 -0.300 0.000 0.770 105 L CB -0.834 41.150 42.059 -0.125 0.000 0.914 105 L HN 0.048 nan 8.230 nan 0.000 0.439 106 D N 0.437 120.787 120.400 -0.083 0.000 2.149 106 D HA -0.157 4.481 4.640 -0.004 0.000 0.198 106 D C 1.991 178.253 176.300 -0.063 0.000 0.990 106 D CA 1.616 55.584 54.000 -0.053 0.000 0.839 106 D CB -0.209 40.581 40.800 -0.016 0.000 0.948 106 D HN 0.349 nan 8.370 nan 0.000 0.460 107 G N -0.302 108.454 108.800 -0.072 0.000 2.985 107 G HA2 0.063 4.020 3.960 -0.004 0.000 0.209 107 G HA3 0.063 4.020 3.960 -0.004 0.000 0.209 107 G C 0.429 175.276 174.900 -0.089 0.000 1.165 107 G CA -0.335 44.730 45.100 -0.059 0.000 0.776 107 G HN 0.151 nan 8.290 nan 0.000 0.541 108 L N 3.125 124.242 121.223 -0.177 0.000 2.369 108 L HA 0.519 4.857 4.340 -0.004 0.000 0.279 108 L C 0.425 177.240 176.870 -0.093 0.000 1.108 108 L CA 0.127 54.858 54.840 -0.182 0.000 0.852 108 L CB 0.747 42.573 42.059 -0.389 0.000 1.169 108 L HN 0.099 nan 8.230 nan 0.000 0.452 109 T N 0.820 115.361 114.554 -0.022 0.000 2.896 109 T HA 0.371 4.719 4.350 -0.004 0.000 0.297 109 T C 0.863 175.582 174.700 0.033 0.000 1.108 109 T CA -0.786 61.309 62.100 -0.009 0.000 1.004 109 T CB 1.388 70.257 68.868 0.003 0.000 1.159 109 T HN 0.622 nan 8.240 nan 0.000 0.499 110 R N 0.198 120.700 120.500 0.003 0.000 2.081 110 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 110 R C 1.998 178.361 176.300 0.106 0.000 1.131 110 R CA 2.028 58.136 56.100 0.012 0.000 0.960 110 R CB -0.306 29.974 30.300 -0.034 0.000 0.856 110 R HN 0.813 nan 8.270 nan 0.000 0.436 111 E N 0.471 120.720 120.200 0.081 0.000 2.072 111 E HA -0.132 4.216 4.350 -0.004 0.000 0.190 111 E C 1.542 178.220 176.600 0.129 0.000 0.982 111 E CA 1.470 57.929 56.400 0.098 0.000 0.803 111 E CB -0.080 29.658 29.700 0.064 0.000 0.755 111 E HN 0.313 nan 8.360 nan 0.000 0.453 112 N N -0.067 118.702 118.700 0.115 0.000 2.104 112 N HA -0.184 4.554 4.740 -0.004 0.000 0.190 112 N C 1.611 177.220 175.510 0.165 0.000 1.024 112 N CA 1.284 54.399 53.050 0.108 0.000 0.853 112 N CB -0.614 37.911 38.487 0.063 0.000 1.008 112 N HN 0.263 nan 8.380 nan 0.000 0.424 113 F N 1.914 121.907 119.950 0.072 0.000 2.102 113 F HA -0.124 4.401 4.527 -0.004 0.000 0.298 113 F C 2.617 178.539 175.800 0.204 0.000 1.105 113 F CA 1.312 59.403 58.000 0.152 0.000 1.239 113 F CB -0.055 38.985 39.000 0.067 0.000 0.991 113 F HN -0.074 nan 8.300 nan 0.000 0.474 114 R N 0.737 121.481 120.500 0.408 0.000 2.073 114 R HA -0.174 4.164 4.340 -0.004 0.000 0.234 114 R C 2.261 178.657 176.300 0.159 0.000 1.134 114 R CA 2.256 58.518 56.100 0.270 0.000 0.952 114 R CB -0.557 29.858 30.300 0.192 0.000 0.850 114 R HN 0.438 nan 8.270 nan 0.000 0.433 115 I N 0.769 121.428 120.570 0.148 0.000 2.142 115 I HA -0.237 3.931 4.170 -0.004 0.000 0.240 115 I C 2.662 178.859 176.117 0.134 0.000 1.078 115 I CA 1.301 62.691 61.300 0.150 0.000 1.343 115 I CB -0.477 37.638 38.000 0.191 0.000 1.046 115 I HN 0.277 nan 8.210 nan 0.000 0.405 116 A N 0.370 123.226 122.820 0.061 0.000 1.917 116 A HA -0.290 4.027 4.320 -0.004 0.000 0.219 116 A C 2.067 179.565 177.584 -0.144 0.000 1.182 116 A CA 2.181 54.176 52.037 -0.071 0.000 0.633 116 A CB -1.083 17.806 19.000 -0.186 0.000 0.819 116 A HN 0.478 nan 8.150 nan 0.000 0.448 117 H N -1.498 117.473 119.070 -0.165 0.000 2.436 117 H HA 0.005 4.558 4.556 -0.005 0.000 0.294 117 H C 1.899 177.254 175.328 0.044 0.000 1.048 117 H CA 1.333 57.305 56.048 -0.127 0.000 1.353 117 H CB -0.119 29.470 29.762 -0.288 0.000 1.414 117 H HN 0.621 nan 8.280 nan 0.000 0.536 118 D N 0.006 120.511 120.400 0.176 0.000 2.097 118 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 118 D C 1.795 178.249 176.300 0.257 0.000 0.984 118 D CA 1.000 55.124 54.000 0.208 0.000 0.826 118 D CB 0.065 40.940 40.800 0.124 0.000 0.973 118 D HN 0.141 nan 8.370 nan 0.000 0.460 119 I N 0.066 120.750 120.570 0.190 0.000 2.400 119 I HA -0.053 4.114 4.170 -0.004 0.000 0.248 119 I C 2.127 178.359 176.117 0.193 0.000 1.109 119 I CA 0.801 62.213 61.300 0.186 0.000 1.425 119 I CB -1.030 37.073 38.000 0.172 0.000 1.094 119 I HN -0.008 nan 8.210 nan 0.000 0.425 120 S N 0.504 116.285 115.700 0.136 0.000 2.478 120 S HA 0.252 4.719 4.470 -0.004 0.000 0.222 120 S C 1.854 176.549 174.600 0.158 0.000 1.008 120 S CA 0.754 59.025 58.200 0.119 0.000 0.928 120 S CB 0.473 63.671 63.200 -0.004 0.000 0.781 120 S HN 0.486 nan 8.310 nan 0.000 0.518 121 A N 0.084 122.986 122.820 0.136 0.000 2.016 121 A HA 0.322 4.639 4.320 -0.004 0.000 0.202 121 A C 1.679 179.361 177.584 0.164 0.000 1.632 121 A CA 0.071 52.190 52.037 0.137 0.000 0.891 121 A CB -1.001 18.071 19.000 0.120 0.000 1.103 121 A HN 0.372 nan 8.150 nan 0.000 0.547 122 Y N 2.627 122.991 120.300 0.105 0.000 2.165 122 Y HA -0.247 4.301 4.550 -0.004 0.000 0.286 122 Y C 2.682 178.634 175.900 0.086 0.000 1.155 122 Y CA 2.237 60.389 58.100 0.086 0.000 1.164 122 Y CB -0.370 38.139 38.460 0.082 0.000 0.978 122 Y HN 0.388 nan 8.280 nan 0.000 0.513 123 S N -0.119 115.570 115.700 -0.019 0.000 2.420 123 S HA -0.277 4.190 4.470 -0.004 0.000 0.237 123 S C 1.929 176.486 174.600 -0.072 0.000 1.023 123 S CA 1.238 59.420 58.200 -0.030 0.000 0.991 123 S CB -1.451 61.907 63.200 0.263 0.000 0.792 123 S HN 0.535 nan 8.310 nan 0.000 0.488 124 F N 4.672 124.376 119.950 -0.411 0.000 2.039 124 F HA 0.100 4.627 4.527 0.000 0.000 0.294 124 F C -0.906 174.702 175.800 -0.319 0.000 1.130 124 F CA 0.770 58.413 58.000 -0.594 0.000 1.189 124 F CB -1.402 37.086 39.000 -0.855 0.000 0.983 124 F HN 0.136 nan 8.300 nan 0.000 0.471 125 P HA -0.148 nan 4.420 nan 0.000 0.219 125 P C 1.404 178.451 177.300 -0.421 0.000 1.146 125 P CA 2.200 65.017 63.100 -0.472 0.000 0.808 125 P CB -0.489 31.042 31.700 -0.281 0.000 0.779 126 A N 0.215 122.709 122.820 -0.544 0.000 1.902 126 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 126 A C 2.420 179.866 177.584 -0.230 0.000 1.181 126 A CA 1.327 53.083 52.037 -0.467 0.000 0.623 126 A CB -1.586 16.952 19.000 -0.771 0.000 0.818 126 A HN 0.136 nan 8.150 nan 0.000 0.443 127 L N -0.913 120.212 121.223 -0.162 0.000 2.056 127 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 127 L C 3.121 179.864 176.870 -0.211 0.000 1.078 127 L CA 0.952 55.786 54.840 -0.010 0.000 0.749 127 L CB -0.523 41.635 42.059 0.166 0.000 0.901 127 L HN 0.458 nan 8.230 nan 0.000 0.433 128 A N 0.093 122.724 122.820 -0.316 0.000 1.883 128 A HA -0.282 4.036 4.320 -0.004 0.000 0.217 128 A C 2.374 179.761 177.584 -0.329 0.000 1.186 128 A CA 2.099 53.919 52.037 -0.361 0.000 0.624 128 A CB -0.486 18.232 19.000 -0.469 0.000 0.822 128 A HN 0.310 nan 8.150 nan 0.000 0.444 129 K N -0.472 119.758 120.400 -0.283 0.000 2.032 129 K HA -0.130 4.188 4.320 -0.004 0.000 0.209 129 K C 2.144 178.591 176.600 -0.254 0.000 1.048 129 K CA 1.355 57.510 56.287 -0.221 0.000 0.927 129 K CB -0.343 32.063 32.500 -0.156 0.000 0.712 129 K HN 0.383 nan 8.250 nan 0.000 0.441 130 A N 0.578 123.219 122.820 -0.299 0.000 1.972 130 A HA -0.069 4.249 4.320 -0.004 0.000 0.219 130 A C 2.171 179.278 177.584 -0.795 0.000 1.169 130 A CA 1.776 53.594 52.037 -0.366 0.000 0.635 130 A CB -0.539 18.372 19.000 -0.149 0.000 0.810 130 A HN 0.480 nan 8.150 nan 0.000 0.446 131 A N -0.781 121.396 122.820 -1.072 0.000 2.021 131 A HA 0.183 4.501 4.320 -0.004 0.000 0.216 131 A C 1.956 179.270 177.584 -0.449 0.000 1.163 131 A CA 1.180 52.552 52.037 -1.109 0.000 0.676 131 A CB -0.459 18.029 19.000 -0.854 0.000 0.818 131 A HN 0.583 nan 8.150 nan 0.000 0.453 132 L N 0.997 122.021 121.223 -0.331 0.000 1.997 132 L HA -0.110 4.228 4.340 -0.004 0.000 0.216 132 L C -0.881 175.908 176.870 -0.136 0.000 1.074 132 L CA 2.682 57.404 54.840 -0.196 0.000 0.763 132 L CB -1.411 40.550 42.059 -0.164 0.000 0.890 132 L HN 0.197 nan 8.230 nan 0.000 0.434 133 P HA -0.148 nan 4.420 nan 0.000 0.223 133 P C 1.333 178.605 177.300 -0.046 0.000 1.144 133 P CA 1.757 64.814 63.100 -0.071 0.000 0.783 133 P CB -0.296 31.370 31.700 -0.056 0.000 0.771 134 M N -4.100 115.470 119.600 -0.050 0.000 2.347 134 M HA 0.237 4.715 4.480 -0.004 0.000 0.302 134 M C -0.148 176.151 176.300 -0.001 0.000 1.051 134 M CA 0.026 55.327 55.300 0.002 0.000 0.988 134 M CB 0.008 32.645 32.600 0.061 0.000 1.475 134 M HN -0.282 nan 8.290 nan 0.000 0.530 135 L N 3.123 124.322 121.223 -0.041 0.000 2.416 135 L HA 0.258 4.596 4.340 -0.004 0.000 0.272 135 L C 0.835 177.687 176.870 -0.031 0.000 1.161 135 L CA -0.471 54.347 54.840 -0.037 0.000 0.845 135 L CB 1.188 43.206 42.059 -0.067 0.000 1.119 135 L HN 0.475 nan 8.230 nan 0.000 0.464 136 S N 0.757 116.440 115.700 -0.029 0.000 2.573 136 S HA 0.003 4.471 4.470 -0.004 0.000 0.277 136 S C 0.643 175.221 174.600 -0.037 0.000 1.346 136 S CA -0.710 57.469 58.200 -0.034 0.000 1.034 136 S CB 0.929 64.103 63.200 -0.044 0.000 0.879 136 S HN 0.592 nan 8.310 nan 0.000 0.528 137 D N 1.020 121.400 120.400 -0.034 0.000 2.218 137 D HA -0.052 4.586 4.640 -0.004 0.000 0.204 137 D C 0.684 176.963 176.300 -0.036 0.000 0.976 137 D CA 1.411 55.391 54.000 -0.034 0.000 0.853 137 D CB -0.263 40.520 40.800 -0.029 0.000 0.939 137 D HN 0.868 nan 8.370 nan 0.000 0.481 138 D N -0.604 119.774 120.400 -0.038 0.000 2.643 138 D HA 0.290 4.928 4.640 -0.004 0.000 0.244 138 D C 0.292 176.566 176.300 -0.043 0.000 1.257 138 D CA -0.485 53.491 54.000 -0.040 0.000 0.831 138 D CB -0.466 40.311 40.800 -0.039 0.000 1.043 138 D HN -0.024 nan 8.370 nan 0.000 0.488 139 A N -0.056 122.740 122.820 -0.041 0.000 2.409 139 A HA 0.486 4.804 4.320 -0.004 0.000 0.246 139 A C 0.310 177.875 177.584 -0.032 0.000 1.099 139 A CA -0.340 51.675 52.037 -0.036 0.000 0.789 139 A CB 0.458 19.438 19.000 -0.032 0.000 1.053 139 A HN 0.230 nan 8.150 nan 0.000 0.503 140 S N -0.376 115.313 115.700 -0.019 0.000 2.614 140 S HA 0.605 5.073 4.470 -0.004 0.000 0.288 140 S C -1.080 173.541 174.600 0.035 0.000 1.137 140 S CA -0.634 57.562 58.200 -0.008 0.000 0.992 140 S CB 0.223 63.405 63.200 -0.029 0.000 1.026 140 S HN 0.578 nan 8.310 nan 0.000 0.486 141 L N 4.489 125.754 121.223 0.071 0.000 2.322 141 L HA 0.731 5.068 4.340 -0.004 0.000 0.281 141 L C -0.990 176.031 176.870 0.251 0.000 1.014 141 L CA -1.030 53.920 54.840 0.182 0.000 0.815 141 L CB 1.639 43.790 42.059 0.153 0.000 1.247 141 L HN 0.517 nan 8.230 nan 0.000 0.421 142 L N 2.374 123.732 121.223 0.224 0.000 2.410 142 L HA 0.709 5.046 4.340 -0.004 0.000 0.270 142 L C -0.361 176.443 176.870 -0.110 0.000 0.983 142 L CA 0.277 55.156 54.840 0.065 0.000 0.822 142 L CB 2.219 44.303 42.059 0.041 0.000 1.285 142 L HN 0.627 nan 8.230 nan 0.000 0.409 143 T N 4.297 118.630 114.554 -0.369 0.000 2.926 143 T HA 0.688 5.036 4.350 -0.004 0.000 0.289 143 T C -1.484 173.104 174.700 -0.188 0.000 1.054 143 T CA -0.650 61.167 62.100 -0.470 0.000 1.015 143 T CB 0.882 69.093 68.868 -1.094 0.000 1.167 143 T HN 0.435 nan 8.240 nan 0.000 0.526 144 L N 2.713 123.882 121.223 -0.090 0.000 2.341 144 L HA 0.636 4.974 4.340 -0.004 0.000 0.278 144 L C 0.311 177.192 176.870 0.018 0.000 1.005 144 L CA -0.352 54.475 54.840 -0.021 0.000 0.818 144 L CB 1.403 43.462 42.059 -0.001 0.000 1.259 144 L HN 0.747 nan 8.230 nan 0.000 0.418 145 S N 2.436 118.165 115.700 0.048 0.000 2.874 145 S HA 0.769 5.237 4.470 -0.004 0.000 0.318 145 S C -1.749 172.976 174.600 0.209 0.000 1.109 145 S CA -0.253 58.012 58.200 0.109 0.000 0.878 145 S CB 1.801 65.034 63.200 0.056 0.000 1.307 145 S HN 0.439 nan 8.310 nan 0.000 0.592 146 Y N 0.309 120.627 120.300 0.030 0.000 2.552 146 Y HA 0.403 4.951 4.550 -0.004 0.000 0.337 146 Y C 0.133 176.017 175.900 -0.026 0.000 1.094 146 Y CA -0.907 57.177 58.100 -0.026 0.000 1.028 146 Y CB 1.047 39.424 38.460 -0.137 0.000 1.321 146 Y HN 0.525 nan 8.280 nan 0.000 0.456 147 L N 3.696 124.520 121.223 -0.665 0.000 2.263 147 L HA 0.016 4.353 4.340 -0.004 0.000 0.216 147 L C 1.907 178.557 176.870 -0.365 0.000 1.111 147 L CA 2.685 57.268 54.840 -0.428 0.000 0.773 147 L CB -0.882 40.932 42.059 -0.409 0.000 0.906 147 L HN 1.006 nan 8.230 nan 0.000 0.439 148 G N -1.128 107.343 108.800 -0.547 0.000 2.499 148 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.221 148 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.221 148 G C 1.577 176.547 174.900 0.117 0.000 1.109 148 G CA 0.733 45.743 45.100 -0.151 0.000 0.749 148 G HN 0.648 nan 8.290 nan 0.000 0.568 149 A N 0.602 123.485 122.820 0.106 0.000 1.969 149 A HA 0.064 4.381 4.320 -0.004 0.000 0.218 149 A C 2.163 179.781 177.584 0.056 0.000 1.169 149 A CA 1.756 53.860 52.037 0.112 0.000 0.635 149 A CB -0.143 18.920 19.000 0.105 0.000 0.810 149 A HN 0.490 nan 8.150 nan 0.000 0.445 150 E N -1.257 118.953 120.200 0.017 0.000 2.201 150 E HA 0.121 4.469 4.350 -0.004 0.000 0.193 150 E C 0.489 177.082 176.600 -0.012 0.000 0.957 150 E CA 0.174 56.580 56.400 0.010 0.000 0.858 150 E CB 0.271 29.981 29.700 0.016 0.000 0.816 150 E HN 0.340 nan 8.360 nan 0.000 0.475 151 R N 0.178 120.657 120.500 -0.035 0.000 2.771 151 R HA 0.574 4.911 4.340 -0.004 0.000 0.274 151 R C -1.266 175.014 176.300 -0.034 0.000 0.987 151 R CA -0.756 55.318 56.100 -0.043 0.000 0.908 151 R CB 1.993 32.251 30.300 -0.069 0.000 1.213 151 R HN -0.007 nan 8.270 nan 0.000 0.468 152 A N 3.489 126.292 122.820 -0.029 0.000 2.396 152 A HA 0.343 4.660 4.320 -0.004 0.000 0.279 152 A C 0.075 177.657 177.584 -0.003 0.000 1.165 152 A CA -0.094 51.933 52.037 -0.017 0.000 0.824 152 A CB -0.170 18.805 19.000 -0.041 0.000 1.100 152 A HN 0.555 nan 8.150 nan 0.000 0.516 153 I N 4.265 124.859 120.570 0.039 0.000 2.359 153 I HA 0.272 4.439 4.170 -0.004 0.000 0.294 153 I C -2.036 174.140 176.117 0.099 0.000 0.987 153 I CA -2.263 59.069 61.300 0.052 0.000 1.225 153 I CB 1.866 39.895 38.000 0.048 0.000 1.366 153 I HN 0.436 nan 8.210 nan 0.000 0.466 154 P HA 0.045 nan 4.420 nan 0.000 0.262 154 P C -0.200 177.174 177.300 0.123 0.000 1.182 154 P CA 0.546 63.687 63.100 0.068 0.000 0.761 154 P CB 0.143 31.854 31.700 0.018 0.000 0.795 155 N N -0.552 118.225 118.700 0.128 0.000 2.961 155 N HA -0.342 4.395 4.740 -0.004 0.000 0.223 155 N C 0.664 176.284 175.510 0.184 0.000 0.866 155 N CA 0.884 54.018 53.050 0.139 0.000 1.030 155 N CB -1.972 36.585 38.487 0.116 0.000 1.037 155 N HN 0.408 nan 8.380 nan 0.000 0.608 156 Y N 1.638 121.987 120.300 0.081 0.000 2.200 156 Y HA -0.186 4.362 4.550 -0.004 0.000 0.290 156 Y C 1.512 177.459 175.900 0.078 0.000 1.137 156 Y CA 2.120 60.273 58.100 0.088 0.000 1.163 156 Y CB -0.063 38.486 38.460 0.147 0.000 0.988 156 Y HN 0.156 nan 8.280 nan 0.000 0.518 157 N N -1.319 117.446 118.700 0.108 0.000 1.347 157 N HA -0.328 4.410 4.740 -0.004 0.000 0.141 157 N C 1.261 176.841 175.510 0.118 0.000 0.677 157 N CA 2.529 55.671 53.050 0.153 0.000 1.016 157 N CB -1.581 37.074 38.487 0.280 0.000 1.268 157 N HN 0.253 nan 8.380 nan 0.000 0.487 158 T N 0.244 114.920 114.554 0.202 0.000 2.881 158 T HA -0.081 4.267 4.350 -0.004 0.000 0.270 158 T C 1.798 176.425 174.700 -0.121 0.000 1.068 158 T CA 1.710 63.913 62.100 0.171 0.000 1.131 158 T CB -0.219 68.736 68.868 0.144 0.000 0.871 158 T HN 0.365 nan 8.240 nan 0.000 0.479 159 M N 1.418 120.811 119.600 -0.346 0.000 2.394 159 M HA 0.180 4.657 4.480 -0.004 0.000 0.264 159 M C 2.132 178.202 176.300 -0.384 0.000 1.073 159 M CA 0.880 55.851 55.300 -0.548 0.000 1.111 159 M CB -0.676 31.336 32.600 -0.980 0.000 1.401 159 M HN 0.197 nan 8.290 nan 0.000 0.448 160 G N -0.028 108.654 108.800 -0.197 0.000 2.408 160 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.217 160 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.217 160 G C 1.247 176.194 174.900 0.078 0.000 1.150 160 G CA 0.902 46.104 45.100 0.171 0.000 0.776 160 G HN 0.433 nan 8.290 nan 0.000 0.542 161 L N 1.405 122.648 121.223 0.034 0.000 1.994 161 L HA 0.095 4.433 4.340 -0.004 0.000 0.208 161 L C 3.288 180.172 176.870 0.024 0.000 1.071 161 L CA 1.829 56.743 54.840 0.124 0.000 0.745 161 L CB -0.985 41.258 42.059 0.308 0.000 0.892 161 L HN 0.256 nan 8.230 nan 0.000 0.431 162 A N -0.829 121.769 122.820 -0.371 0.000 1.902 162 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 162 A C 2.291 179.790 177.584 -0.141 0.000 1.181 162 A CA 1.502 53.187 52.037 -0.588 0.000 0.623 162 A CB -0.376 18.194 19.000 -0.717 0.000 0.818 162 A HN 0.256 nan 8.150 nan 0.000 0.443 163 K N -0.098 120.286 120.400 -0.027 0.000 2.148 163 K HA 0.044 4.362 4.320 -0.004 0.000 0.204 163 K C 2.199 178.855 176.600 0.092 0.000 1.050 163 K CA 1.149 57.486 56.287 0.084 0.000 0.942 163 K CB -0.725 31.902 32.500 0.212 0.000 0.724 163 K HN 0.459 nan 8.250 nan 0.000 0.446 164 A N 1.630 124.507 122.820 0.095 0.000 1.902 164 A HA -0.086 4.232 4.320 -0.004 0.000 0.217 164 A C 2.435 180.089 177.584 0.116 0.000 1.181 164 A CA 2.006 54.105 52.037 0.103 0.000 0.623 164 A CB -0.582 18.482 19.000 0.106 0.000 0.818 164 A HN 0.281 nan 8.150 nan 0.000 0.443 165 A N -0.518 122.382 122.820 0.133 0.000 1.902 165 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 165 A C 2.130 179.799 177.584 0.141 0.000 1.181 165 A CA 1.743 53.874 52.037 0.157 0.000 0.623 165 A CB -0.625 18.505 19.000 0.218 0.000 0.818 165 A HN 0.682 nan 8.150 nan 0.000 0.443 166 L N 0.271 121.560 121.223 0.111 0.000 1.989 166 L HA -0.184 4.153 4.340 -0.004 0.000 0.211 166 L C 2.221 179.158 176.870 0.111 0.000 1.071 166 L CA 2.540 57.444 54.840 0.106 0.000 0.749 166 L CB -0.755 41.343 42.059 0.064 0.000 0.890 166 L HN 0.534 nan 8.230 nan 0.000 0.431 167 E N -0.434 119.818 120.200 0.088 0.000 2.077 167 E HA -0.233 4.114 4.350 -0.004 0.000 0.193 167 E C 2.147 178.807 176.600 0.102 0.000 0.989 167 E CA 1.126 57.569 56.400 0.073 0.000 0.800 167 E CB -0.353 29.377 29.700 0.049 0.000 0.746 167 E HN 0.668 nan 8.360 nan 0.000 0.452 168 A N 1.581 124.482 122.820 0.135 0.000 1.940 168 A HA -0.224 4.093 4.320 -0.004 0.000 0.219 168 A C 2.340 180.085 177.584 0.268 0.000 1.176 168 A CA 1.982 54.138 52.037 0.198 0.000 0.631 168 A CB -0.651 18.490 19.000 0.236 0.000 0.814 168 A HN 0.340 nan 8.150 nan 0.000 0.446 169 S N -0.483 115.352 115.700 0.225 0.000 2.423 169 S HA -0.091 4.376 4.470 -0.004 0.000 0.231 169 S C 1.726 176.448 174.600 0.203 0.000 1.014 169 S CA 1.289 59.621 58.200 0.222 0.000 0.965 169 S CB -0.755 62.553 63.200 0.180 0.000 0.785 169 S HN 0.250 nan 8.310 nan 0.000 0.495 170 V N 2.450 122.487 119.914 0.204 0.000 2.343 170 V HA -0.174 3.944 4.120 -0.004 0.000 0.247 170 V C 2.954 179.093 176.094 0.075 0.000 1.051 170 V CA 2.219 64.627 62.300 0.180 0.000 1.036 170 V CB -0.783 31.121 31.823 0.134 0.000 0.654 170 V HN 0.518 nan 8.190 nan 0.000 0.451 171 R N -1.324 119.189 120.500 0.023 0.000 2.062 171 R HA -0.113 4.225 4.340 -0.004 0.000 0.229 171 R C 2.345 178.533 176.300 -0.188 0.000 1.128 171 R CA 1.709 57.739 56.100 -0.118 0.000 0.960 171 R CB -0.502 29.667 30.300 -0.217 0.000 0.855 171 R HN 0.491 nan 8.270 nan 0.000 0.432 172 Y N 1.179 121.487 120.300 0.013 0.000 2.242 172 Y HA -0.134 4.412 4.550 -0.006 0.000 0.291 172 Y C 2.251 178.135 175.900 -0.027 0.000 1.137 172 Y CA 1.019 59.117 58.100 -0.003 0.000 1.181 172 Y CB -0.348 38.114 38.460 0.003 0.000 0.989 172 Y HN -0.023 nan 8.280 nan 0.000 0.527 173 L N -0.866 120.407 121.223 0.084 0.000 2.046 173 L HA -0.273 4.064 4.340 -0.004 0.000 0.208 173 L C 2.678 179.531 176.870 -0.028 0.000 1.077 173 L CA 1.190 56.019 54.840 -0.019 0.000 0.747 173 L CB -0.821 41.178 42.059 -0.100 0.000 0.896 173 L HN 0.253 nan 8.230 nan 0.000 0.432 174 A N -0.528 122.281 122.820 -0.018 0.000 1.908 174 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 174 A C 2.305 179.868 177.584 -0.036 0.000 1.181 174 A CA 1.886 53.906 52.037 -0.029 0.000 0.627 174 A CB -0.792 18.190 19.000 -0.029 0.000 0.818 174 A HN 0.222 nan 8.150 nan 0.000 0.445 175 V N -0.576 119.315 119.914 -0.039 0.000 2.307 175 V HA -0.196 3.922 4.120 -0.004 0.000 0.245 175 V C 2.820 178.908 176.094 -0.011 0.000 1.045 175 V CA 2.290 64.573 62.300 -0.029 0.000 1.024 175 V CB -0.755 31.046 31.823 -0.036 0.000 0.651 175 V HN 0.675 nan 8.190 nan 0.000 0.449 176 S N -0.636 115.065 115.700 0.002 0.000 2.382 176 S HA -0.085 4.382 4.470 -0.004 0.000 0.228 176 S C 1.734 176.316 174.600 -0.030 0.000 1.027 176 S CA 1.591 59.787 58.200 -0.007 0.000 0.991 176 S CB -0.187 63.009 63.200 -0.007 0.000 0.823 176 S HN 0.523 nan 8.310 nan 0.000 0.469 177 L N 0.260 121.458 121.223 -0.043 0.000 2.590 177 L HA 0.322 4.659 4.340 -0.004 0.000 0.227 177 L C 2.474 179.318 176.870 -0.044 0.000 1.099 177 L CA 0.418 55.225 54.840 -0.054 0.000 0.872 177 L CB -0.321 41.693 42.059 -0.075 0.000 1.088 177 L HN 0.416 nan 8.230 nan 0.000 0.479 178 G N 0.072 108.850 108.800 -0.036 0.000 2.408 178 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.217 178 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.217 178 G C 1.748 176.631 174.900 -0.029 0.000 1.150 178 G CA 0.782 45.863 45.100 -0.033 0.000 0.776 178 G HN 0.396 nan 8.290 nan 0.000 0.542 179 A N 0.777 123.581 122.820 -0.026 0.000 1.972 179 A HA -0.017 4.301 4.320 -0.004 0.000 0.219 179 A C 2.177 179.746 177.584 -0.025 0.000 1.169 179 A CA 2.067 54.091 52.037 -0.023 0.000 0.635 179 A CB -0.365 18.623 19.000 -0.019 0.000 0.810 179 A HN 0.429 nan 8.150 nan 0.000 0.446 180 K N -1.305 119.077 120.400 -0.029 0.000 2.148 180 K HA 0.037 4.355 4.320 -0.004 0.000 0.204 180 K C 1.113 177.695 176.600 -0.031 0.000 1.050 180 K CA 1.393 57.662 56.287 -0.031 0.000 0.942 180 K CB -0.235 32.243 32.500 -0.037 0.000 0.724 180 K HN 0.730 nan 8.250 nan 0.000 0.446 181 G N -0.109 108.671 108.800 -0.033 0.000 2.227 181 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.168 181 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.168 181 G C -0.318 174.560 174.900 -0.038 0.000 1.006 181 G CA -0.080 45.000 45.100 -0.033 0.000 0.684 181 G HN 0.127 nan 8.290 nan 0.000 0.489 182 V N 2.103 121.992 119.914 -0.041 0.000 2.555 182 V HA 0.480 4.597 4.120 -0.004 0.000 0.286 182 V C 0.983 177.054 176.094 -0.039 0.000 1.044 182 V CA -0.111 62.163 62.300 -0.043 0.000 1.026 182 V CB 1.022 32.813 31.823 -0.054 0.000 0.981 182 V HN 0.384 nan 8.190 nan 0.000 0.480 183 R N 3.224 123.703 120.500 -0.035 0.000 2.598 183 R HA 0.822 5.160 4.340 -0.004 0.000 0.279 183 R C -1.410 174.889 176.300 -0.002 0.000 0.984 183 R CA -0.724 55.360 56.100 -0.027 0.000 0.999 183 R CB 1.913 32.189 30.300 -0.041 0.000 1.114 183 R HN 0.493 nan 8.270 nan 0.000 0.493 184 V N 2.135 122.058 119.914 0.016 0.000 2.668 184 V HA 0.427 4.545 4.120 -0.004 0.000 0.304 184 V C -0.735 175.407 176.094 0.080 0.000 1.071 184 V CA -0.977 61.370 62.300 0.078 0.000 0.894 184 V CB 1.856 33.721 31.823 0.070 0.000 1.008 184 V HN 0.806 nan 8.190 nan 0.000 0.425 185 N N 1.705 120.466 118.700 0.100 0.000 2.732 185 N HA 0.846 5.584 4.740 -0.004 0.000 0.259 185 N C -0.942 174.577 175.510 0.015 0.000 1.402 185 N CA -0.439 52.638 53.050 0.045 0.000 0.829 185 N CB 2.739 41.236 38.487 0.016 0.000 1.495 185 N HN 0.849 nan 8.380 nan 0.000 0.511 186 A N 0.627 123.433 122.820 -0.023 0.000 2.401 186 A HA 0.742 5.060 4.320 -0.004 0.000 0.310 186 A C -0.707 176.850 177.584 -0.046 0.000 1.075 186 A CA -0.555 51.444 52.037 -0.064 0.000 0.746 186 A CB 0.846 19.802 19.000 -0.073 0.000 1.277 186 A HN 0.576 nan 8.150 nan 0.000 0.425 187 I N 1.434 121.985 120.570 -0.032 0.000 2.336 187 I HA 0.264 4.432 4.170 -0.004 0.000 0.292 187 I C 0.592 176.703 176.117 -0.010 0.000 0.991 187 I CA -0.193 61.099 61.300 -0.012 0.000 1.227 187 I CB 1.967 39.983 38.000 0.026 0.000 1.366 187 I HN 0.561 nan 8.210 nan 0.000 0.466 188 S N 6.247 121.925 115.700 -0.037 0.000 2.464 188 S HA 0.577 5.045 4.470 -0.004 0.000 0.313 188 S C 0.005 174.675 174.600 0.117 0.000 1.078 188 S CA -0.661 57.551 58.200 0.020 0.000 1.096 188 S CB 0.002 63.151 63.200 -0.086 0.000 1.032 188 S HN 0.636 nan 8.310 nan 0.000 0.498 189 A N 4.084 126.997 122.820 0.155 0.000 2.316 189 A HA 0.727 5.044 4.320 -0.004 0.000 0.284 189 A C 0.936 178.668 177.584 0.246 0.000 1.115 189 A CA -0.233 51.903 52.037 0.166 0.000 0.812 189 A CB 0.219 19.296 19.000 0.129 0.000 1.064 189 A HN 0.897 nan 8.150 nan 0.000 0.489 190 G N 1.012 109.929 108.800 0.195 0.000 2.684 190 G HA2 0.477 4.434 3.960 -0.004 0.000 0.255 190 G HA3 0.477 4.434 3.960 -0.004 0.000 0.255 190 G C -2.306 172.719 174.900 0.209 0.000 1.219 190 G CA -0.980 44.243 45.100 0.204 0.000 0.901 190 G HN 0.629 nan 8.290 nan 0.000 0.548 191 P HA 0.309 nan 4.420 nan 0.000 0.271 191 P C -0.682 176.696 177.300 0.130 0.000 1.218 191 P CA 0.203 63.368 63.100 0.107 0.000 0.780 191 P CB 1.177 32.858 31.700 -0.032 0.000 0.901 192 I N -0.150 120.573 120.570 0.254 0.000 2.586 192 I HA 0.320 4.488 4.170 -0.004 0.000 0.288 192 I C 0.804 177.086 176.117 0.277 0.000 1.147 192 I CA -0.958 60.476 61.300 0.224 0.000 1.047 192 I CB 1.948 40.017 38.000 0.116 0.000 1.244 192 I HN 0.274 nan 8.210 nan 0.000 0.429 204 G N 1.138 109.996 108.800 0.098 0.000 2.485 204 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.221 204 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.221 204 G C 1.535 176.400 174.900 -0.059 0.000 1.115 204 G CA 1.852 46.956 45.100 0.007 0.000 0.751 204 G HN 0.625 nan 8.290 nan 0.000 0.567 205 K N 0.273 120.647 120.400 -0.045 0.000 2.116 205 K HA 0.263 4.581 4.320 -0.004 0.000 0.203 205 K C 2.249 178.811 176.600 -0.062 0.000 1.052 205 K CA 1.132 57.402 56.287 -0.029 0.000 0.952 205 K CB -0.452 32.046 32.500 -0.003 0.000 0.729 205 K HN 0.287 nan 8.250 nan 0.000 0.446 206 I N 1.201 121.674 120.570 -0.161 0.000 2.202 206 I HA -0.151 4.016 4.170 -0.004 0.000 0.242 206 I C 2.461 178.417 176.117 -0.268 0.000 1.091 206 I CA 0.962 62.133 61.300 -0.216 0.000 1.368 206 I CB -0.269 37.554 38.000 -0.296 0.000 1.058 206 I HN 0.179 nan 8.210 nan 0.000 0.410 207 L N 0.064 121.037 121.223 -0.417 0.000 2.042 207 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 207 L C 2.132 178.897 176.870 -0.174 0.000 1.076 207 L CA 1.290 55.927 54.840 -0.338 0.000 0.749 207 L CB -0.721 41.133 42.059 -0.341 0.000 0.893 207 L HN 0.291 nan 8.230 nan 0.000 0.432 208 D N -0.416 119.921 120.400 -0.106 0.000 2.117 208 D HA -0.207 4.431 4.640 -0.004 0.000 0.198 208 D C 1.921 178.208 176.300 -0.021 0.000 0.982 208 D CA 1.155 55.127 54.000 -0.047 0.000 0.828 208 D CB -0.163 40.631 40.800 -0.010 0.000 0.967 208 D HN 0.204 nan 8.370 nan 0.000 0.464 209 F N 1.331 121.200 119.950 -0.134 0.000 2.102 209 F HA -0.215 4.310 4.527 -0.004 0.000 0.298 209 F C 2.223 177.929 175.800 -0.156 0.000 1.105 209 F CA 1.029 58.968 58.000 -0.102 0.000 1.239 209 F CB -0.162 38.791 39.000 -0.079 0.000 0.991 209 F HN -0.222 nan 8.300 nan 0.000 0.474 210 V N 0.424 120.237 119.914 -0.168 0.000 2.295 210 V HA -0.325 3.792 4.120 -0.004 0.000 0.246 210 V C 2.369 178.331 176.094 -0.221 0.000 1.049 210 V CA 2.305 64.353 62.300 -0.419 0.000 1.024 210 V CB -0.837 30.634 31.823 -0.587 0.000 0.648 210 V HN 0.432 nan 8.190 nan 0.000 0.447 211 E N 0.404 120.508 120.200 -0.160 0.000 2.118 211 E HA -0.213 4.134 4.350 -0.004 0.000 0.195 211 E C 2.187 178.723 176.600 -0.106 0.000 0.992 211 E CA 1.734 58.072 56.400 -0.105 0.000 0.804 211 E CB -0.056 29.597 29.700 -0.079 0.000 0.741 211 E HN 0.667 nan 8.360 nan 0.000 0.458 212 S N 0.403 116.014 115.700 -0.148 0.000 2.461 212 S HA 0.031 4.499 4.470 -0.004 0.000 0.228 212 S C 1.366 175.849 174.600 -0.194 0.000 1.005 212 S CA 0.541 58.645 58.200 -0.160 0.000 0.942 212 S CB 0.057 63.153 63.200 -0.174 0.000 0.776 212 S HN 0.307 nan 8.310 nan 0.000 0.514 213 N N 1.120 119.679 118.700 -0.236 0.000 2.273 213 N HA 0.088 4.826 4.740 -0.004 0.000 0.192 213 N C 0.228 175.749 175.510 0.019 0.000 1.132 213 N CA 0.193 53.136 53.050 -0.179 0.000 0.887 213 N CB 0.392 38.641 38.487 -0.396 0.000 1.048 213 N HN 0.404 nan 8.380 nan 0.000 0.490 214 S N 1.860 117.618 115.700 0.096 0.000 2.558 214 S HA 0.124 4.591 4.470 -0.004 0.000 0.288 214 S C -1.684 172.941 174.600 0.040 0.000 1.318 214 S CA -0.781 57.508 58.200 0.149 0.000 1.056 214 S CB 1.312 64.588 63.200 0.128 0.000 0.853 214 S HN -0.099 nan 8.310 nan 0.000 0.505 215 P HA -0.117 nan 4.420 nan 0.000 0.216 215 P C 1.009 178.308 177.300 -0.002 0.000 1.154 215 P CA 1.254 64.352 63.100 -0.002 0.000 0.865 215 P CB -0.014 31.680 31.700 -0.009 0.000 0.789 216 L N -1.731 119.496 121.223 0.007 0.000 2.591 216 L HA 0.105 4.443 4.340 -0.004 0.000 0.228 216 L C 0.336 177.203 176.870 -0.005 0.000 1.133 216 L CA 0.035 54.876 54.840 0.002 0.000 0.880 216 L CB -0.483 41.581 42.059 0.008 0.000 1.033 216 L HN -0.090 nan 8.230 nan 0.000 0.450 217 K N 1.905 122.299 120.400 -0.011 0.000 3.156 217 K HA -0.201 4.116 4.320 -0.004 0.000 0.266 217 K C -0.285 176.300 176.600 -0.025 0.000 0.966 217 K CA 0.815 57.087 56.287 -0.025 0.000 0.719 217 K CB -1.574 30.909 32.500 -0.027 0.000 1.333 217 K HN 0.677 nan 8.250 nan 0.000 0.468 218 R N -1.297 119.190 120.500 -0.022 0.000 2.664 218 R HA 0.328 4.665 4.340 -0.004 0.000 0.260 218 R C -1.070 175.216 176.300 -0.023 0.000 1.062 218 R CA -0.987 55.100 56.100 -0.020 0.000 0.902 218 R CB 0.896 31.193 30.300 -0.006 0.000 1.258 218 R HN -0.135 nan 8.270 nan 0.000 0.465 219 N N 1.043 119.726 118.700 -0.028 0.000 2.503 219 N HA 0.186 4.923 4.740 -0.004 0.000 0.267 219 N C 0.387 175.902 175.510 0.008 0.000 1.214 219 N CA -0.189 52.845 53.050 -0.027 0.000 0.959 219 N CB 1.606 40.070 38.487 -0.038 0.000 1.142 219 N HN 0.470 nan 8.380 nan 0.000 0.455 220 V N -1.010 118.918 119.914 0.024 0.000 3.003 220 V HA 0.452 4.569 4.120 -0.004 0.000 0.305 220 V C 0.869 176.995 176.094 0.053 0.000 1.078 220 V CA -0.593 61.734 62.300 0.045 0.000 1.083 220 V CB 0.770 32.631 31.823 0.063 0.000 1.039 220 V HN 0.786 nan 8.190 nan 0.000 0.481 221 T N 0.093 114.683 114.554 0.059 0.000 2.940 221 T HA 0.568 4.916 4.350 -0.004 0.000 0.288 221 T C 1.047 175.793 174.700 0.077 0.000 1.033 221 T CA -0.126 62.014 62.100 0.068 0.000 1.033 221 T CB 1.614 70.520 68.868 0.064 0.000 1.079 221 T HN 1.010 nan 8.240 nan 0.000 0.496 222 I N -1.513 119.110 120.570 0.089 0.000 2.614 222 I HA 0.005 4.172 4.170 -0.004 0.000 0.258 222 I C 1.651 177.824 176.117 0.093 0.000 1.189 222 I CA 1.107 62.465 61.300 0.096 0.000 1.462 222 I CB -0.503 37.569 38.000 0.120 0.000 1.092 222 I HN 0.482 nan 8.210 nan 0.000 0.442 223 E N 1.658 121.912 120.200 0.091 0.000 2.072 223 E HA -0.197 4.151 4.350 -0.004 0.000 0.191 223 E C 2.252 178.895 176.600 0.072 0.000 0.985 223 E CA 1.460 57.908 56.400 0.080 0.000 0.801 223 E CB -0.321 29.426 29.700 0.078 0.000 0.750 223 E HN 0.645 nan 8.360 nan 0.000 0.452 224 Q N -0.177 119.664 119.800 0.069 0.000 2.079 224 Q HA -0.083 4.254 4.340 -0.004 0.000 0.200 224 Q C 2.181 178.223 176.000 0.071 0.000 0.974 224 Q CA 1.333 57.174 55.803 0.064 0.000 0.840 224 Q CB 0.018 28.790 28.738 0.056 0.000 0.898 224 Q HN 0.148 nan 8.270 nan 0.000 0.430 225 V N 0.222 120.180 119.914 0.074 0.000 2.427 225 V HA -0.159 3.959 4.120 -0.004 0.000 0.248 225 V C 2.160 178.300 176.094 0.076 0.000 1.051 225 V CA 1.839 64.184 62.300 0.075 0.000 1.048 225 V CB -1.055 30.812 31.823 0.073 0.000 0.666 225 V HN 0.521 nan 8.190 nan 0.000 0.456 226 G N 0.237 109.080 108.800 0.071 0.000 2.418 226 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.217 226 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.217 226 G C 1.459 176.413 174.900 0.089 0.000 1.158 226 G CA 0.867 46.003 45.100 0.061 0.000 0.771 226 G HN 0.495 nan 8.290 nan 0.000 0.545 227 N N 1.172 119.936 118.700 0.105 0.000 2.142 227 N HA -0.055 4.683 4.740 -0.004 0.000 0.186 227 N C 2.498 178.126 175.510 0.197 0.000 1.023 227 N CA 1.237 54.382 53.050 0.158 0.000 0.852 227 N CB -0.456 38.109 38.487 0.131 0.000 0.998 227 N HN 0.301 nan 8.380 nan 0.000 0.424 228 A N 0.532 123.439 122.820 0.147 0.000 1.933 228 A HA 0.021 4.338 4.320 -0.004 0.000 0.218 228 A C 2.355 180.067 177.584 0.213 0.000 1.175 228 A CA 1.838 53.978 52.037 0.171 0.000 0.628 228 A CB -1.093 17.976 19.000 0.115 0.000 0.814 228 A HN 0.351 nan 8.150 nan 0.000 0.444 229 G N -0.377 108.511 108.800 0.147 0.000 2.421 229 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.216 229 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.216 229 G C 1.791 176.770 174.900 0.132 0.000 1.171 229 G CA 1.499 46.666 45.100 0.111 0.000 0.775 229 G HN 0.788 nan 8.290 nan 0.000 0.543 230 A N 0.582 123.509 122.820 0.179 0.000 1.883 230 A HA -0.024 4.294 4.320 -0.004 0.000 0.217 230 A C 2.191 180.006 177.584 0.386 0.000 1.186 230 A CA 1.829 54.015 52.037 0.248 0.000 0.624 230 A CB -0.667 18.485 19.000 0.254 0.000 0.822 230 A HN 0.494 nan 8.150 nan 0.000 0.444 231 F N 0.650 120.732 119.950 0.221 0.000 2.065 231 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 231 F C 1.872 177.674 175.800 0.002 0.000 1.112 231 F CA 1.994 59.993 58.000 -0.002 0.000 1.212 231 F CB -0.474 38.469 39.000 -0.094 0.000 0.975 231 F HN 0.143 nan 8.300 nan 0.000 0.476 232 L N -0.113 120.974 121.223 -0.226 0.000 2.131 232 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 232 L C 2.427 179.173 176.870 -0.207 0.000 1.092 232 L CA 0.919 55.570 54.840 -0.316 0.000 0.759 232 L CB -0.642 41.381 42.059 -0.059 0.000 0.903 232 L HN 0.258 nan 8.230 nan 0.000 0.435 233 L N -0.722 120.453 121.223 -0.080 0.000 2.275 233 L HA -0.066 4.271 4.340 -0.004 0.000 0.215 233 L C 1.572 178.416 176.870 -0.044 0.000 1.119 233 L CA 0.144 54.963 54.840 -0.036 0.000 0.790 233 L CB -0.337 41.731 42.059 0.015 0.000 0.919 233 L HN 0.323 nan 8.230 nan 0.000 0.443 234 S N -1.888 113.775 115.700 -0.062 0.000 2.693 234 S HA 0.135 4.603 4.470 -0.004 0.000 0.276 234 S C 0.612 175.142 174.600 -0.117 0.000 1.192 234 S CA -0.797 57.397 58.200 -0.010 0.000 0.994 234 S CB 1.278 64.573 63.200 0.159 0.000 1.012 234 S HN 0.045 nan 8.310 nan 0.000 0.550 235 D N 0.619 120.986 120.400 -0.054 0.000 2.371 235 D HA 0.041 4.679 4.640 -0.004 0.000 0.221 235 D C 1.628 177.871 176.300 -0.095 0.000 0.986 235 D CA 0.429 54.387 54.000 -0.070 0.000 0.899 235 D CB -0.350 40.434 40.800 -0.028 0.000 0.902 235 D HN 0.478 nan 8.370 nan 0.000 0.530 236 L N 0.359 121.506 121.223 -0.127 0.000 2.191 236 L HA -0.103 4.235 4.340 -0.004 0.000 0.212 236 L C 1.811 178.578 176.870 -0.172 0.000 1.103 236 L CA 0.888 55.665 54.840 -0.105 0.000 0.769 236 L CB -0.207 41.804 42.059 -0.080 0.000 0.908 236 L HN -0.035 nan 8.230 nan 0.000 0.438 237 A N -0.992 121.559 122.820 -0.448 0.000 2.610 237 A HA 0.136 4.453 4.320 -0.004 0.000 0.286 237 A C 1.915 179.363 177.584 -0.226 0.000 1.306 237 A CA 0.373 52.110 52.037 -0.500 0.000 0.942 237 A CB -0.242 18.174 19.000 -0.973 0.000 1.112 237 A HN 0.356 nan 8.150 nan 0.000 0.527 238 S N -1.158 114.460 115.700 -0.137 0.000 2.469 238 S HA -0.036 4.432 4.470 -0.004 0.000 0.238 238 S C 1.551 176.116 174.600 -0.057 0.000 0.998 238 S CA 1.257 59.406 58.200 -0.086 0.000 0.957 238 S CB -0.356 62.808 63.200 -0.060 0.000 0.764 238 S HN 0.652 nan 8.310 nan 0.000 0.514 239 G N 0.356 109.130 108.800 -0.043 0.000 3.042 239 G HA2 0.395 4.353 3.960 -0.004 0.000 0.212 239 G HA3 0.395 4.353 3.960 -0.004 0.000 0.212 239 G C -0.031 174.858 174.900 -0.018 0.000 1.166 239 G CA -0.092 44.995 45.100 -0.021 0.000 0.767 239 G HN 0.437 nan 8.290 nan 0.000 0.546 240 V N 0.612 120.505 119.914 -0.035 0.000 2.357 240 V HA 0.668 4.786 4.120 -0.004 0.000 0.284 240 V C -0.119 175.955 176.094 -0.033 0.000 1.018 240 V CA -0.450 61.837 62.300 -0.022 0.000 0.841 240 V CB 1.262 33.079 31.823 -0.011 0.000 0.991 240 V HN 0.085 nan 8.190 nan 0.000 0.437 241 T N 3.118 117.660 114.554 -0.020 0.000 2.843 241 T HA 0.615 4.963 4.350 -0.004 0.000 0.302 241 T C 0.337 175.029 174.700 -0.014 0.000 1.232 241 T CA 0.672 62.760 62.100 -0.019 0.000 1.009 241 T CB 1.643 70.496 68.868 -0.024 0.000 1.254 241 T HN 1.937 nan 8.240 nan 0.000 0.504 242 A N 1.443 124.257 122.820 -0.009 0.000 2.847 242 A HA -0.119 4.199 4.320 -0.004 0.000 0.263 242 A C 0.083 177.660 177.584 -0.013 0.000 1.391 242 A CA 1.804 53.832 52.037 -0.014 0.000 0.866 242 A CB -2.257 16.720 19.000 -0.039 0.000 1.057 242 A HN 0.816 nan 8.150 nan 0.000 0.673 243 E N -0.530 119.666 120.200 -0.006 0.000 2.191 243 E HA 0.608 4.956 4.350 -0.004 0.000 0.278 243 E C -0.426 176.158 176.600 -0.027 0.000 0.972 243 E CA -0.276 56.117 56.400 -0.011 0.000 0.804 243 E CB 1.449 31.151 29.700 0.004 0.000 1.110 243 E HN 0.518 nan 8.360 nan 0.000 0.394 244 V N 6.144 126.021 119.914 -0.061 0.000 2.277 244 V HA 0.269 4.387 4.120 -0.004 0.000 0.269 244 V C -0.003 175.965 176.094 -0.209 0.000 1.036 244 V CA -0.458 61.765 62.300 -0.130 0.000 0.821 244 V CB 0.601 32.333 31.823 -0.152 0.000 1.052 244 V HN 0.783 nan 8.190 nan 0.000 0.462 245 M N 4.784 124.301 119.600 -0.137 0.000 2.144 245 M HA 0.477 4.954 4.480 -0.004 0.000 0.356 245 M C -0.523 175.711 176.300 -0.111 0.000 1.217 245 M CA -0.361 54.891 55.300 -0.080 0.000 1.087 245 M CB 0.527 33.140 32.600 0.022 0.000 1.609 245 M HN 0.678 nan 8.290 nan 0.000 0.467 246 H N 3.156 122.243 119.070 0.029 0.000 2.620 246 H HA 0.381 4.935 4.556 -0.003 0.000 0.313 246 H C -0.756 174.596 175.328 0.040 0.000 1.075 246 H CA -0.283 55.783 56.048 0.031 0.000 1.397 246 H CB 0.860 30.633 29.762 0.018 0.000 1.446 246 H HN 0.424 nan 8.280 nan 0.000 0.493 247 V N 4.244 124.253 119.914 0.158 0.000 2.320 247 V HA 0.142 4.259 4.120 -0.004 0.000 0.268 247 V C -0.385 175.783 176.094 0.124 0.000 1.021 247 V CA -0.478 61.893 62.300 0.117 0.000 0.813 247 V CB 0.562 32.439 31.823 0.090 0.000 1.054 247 V HN 1.002 nan 8.190 nan 0.000 0.444 248 D N 0.822 121.298 120.400 0.125 0.000 2.783 248 D HA 0.042 4.679 4.640 -0.004 0.000 0.306 248 D C 0.435 176.803 176.300 0.114 0.000 1.633 248 D CA 0.264 54.343 54.000 0.131 0.000 0.796 248 D CB 0.222 41.131 40.800 0.181 0.000 1.230 248 D HN 0.261 nan 8.370 nan 0.000 0.441 249 S N -0.341 115.408 115.700 0.081 0.000 3.380 249 S HA -0.074 4.394 4.470 -0.004 0.000 0.300 249 S C 1.495 176.135 174.600 0.067 0.000 1.255 249 S CA 1.545 59.781 58.200 0.061 0.000 0.963 249 S CB -1.715 61.513 63.200 0.047 0.000 1.106 249 S HN 1.593 nan 8.310 nan 0.000 0.629 250 G N -0.437 108.403 108.800 0.066 0.000 2.143 250 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.249 250 G HA3 -0.383 3.574 3.960 -0.004 0.000 0.249 250 G C 0.403 175.318 174.900 0.025 0.000 0.981 250 G CA 0.599 45.712 45.100 0.022 0.000 0.665 250 G HN 0.853 nan 8.290 nan 0.000 0.528 251 F N 2.824 122.736 119.950 -0.064 0.000 2.171 251 F HA -0.141 4.383 4.527 -0.004 0.000 0.300 251 F C 2.449 178.188 175.800 -0.102 0.000 1.090 251 F CA 2.169 60.130 58.000 -0.065 0.000 1.293 251 F CB -0.207 38.773 39.000 -0.032 0.000 1.013 251 F HN 0.424 nan 8.300 nan 0.000 0.486 252 N N 1.114 119.674 118.700 -0.232 0.000 2.258 252 N HA -0.210 4.527 4.740 -0.004 0.000 0.187 252 N C 1.566 176.832 175.510 -0.408 0.000 1.012 252 N CA 1.534 54.338 53.050 -0.409 0.000 0.870 252 N CB -0.744 37.392 38.487 -0.586 0.000 0.977 252 N HN 0.388 nan 8.380 nan 0.000 0.434 253 A N 0.693 123.319 122.820 -0.323 0.000 2.275 253 A HA 0.318 4.635 4.320 -0.004 0.000 0.212 253 A C 1.008 178.469 177.584 -0.205 0.000 1.201 253 A CA 0.104 52.001 52.037 -0.233 0.000 0.843 253 A CB -0.119 18.782 19.000 -0.166 0.000 0.873 253 A HN 0.303 nan 8.150 nan 0.000 0.492 254 V N -3.795 115.957 119.914 -0.270 0.000 3.113 254 V HA 0.747 4.865 4.120 -0.004 0.000 0.316 254 V C -0.563 175.387 176.094 -0.239 0.000 1.125 254 V CA -0.888 61.281 62.300 -0.219 0.000 1.026 254 V CB 1.818 33.534 31.823 -0.178 0.000 1.080 254 V HN -0.067 nan 8.190 nan 0.000 0.444 255 V N 2.714 122.541 119.914 -0.145 0.000 2.294 255 V HA 0.671 4.789 4.120 -0.004 0.000 0.272 255 V C 1.052 177.124 176.094 -0.037 0.000 1.027 255 V CA 0.427 62.672 62.300 -0.091 0.000 0.823 255 V CB 0.261 32.050 31.823 -0.055 0.000 1.030 255 V HN 1.258 nan 8.190 nan 0.000 0.457 256 G N 2.440 111.255 108.800 0.026 0.000 2.537 256 G HA2 0.522 4.480 3.960 -0.004 0.000 0.273 256 G HA3 0.522 4.480 3.960 -0.004 0.000 0.273 256 G C 0.936 175.940 174.900 0.173 0.000 1.189 256 G CA 0.309 45.437 45.100 0.046 0.000 0.881 256 G HN 1.545 nan 8.290 nan 0.000 0.535 257 G N -1.115 107.704 108.800 0.032 0.000 2.176 257 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.232 257 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.232 257 G C 0.376 175.326 174.900 0.083 0.000 0.986 257 G CA 0.620 45.813 45.100 0.155 0.000 0.643 257 G HN 0.671 nan 8.290 nan 0.000 0.522 258 M N 0.000 119.621 119.600 0.035 0.000 2.572 258 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 258 M CA 0.000 55.312 55.300 0.021 0.000 0.988 258 M CB 0.000 32.610 32.600 0.017 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411