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 2vs7_1_G DATA FIRST_RESID 5 DATA SEQUENCE ENVSGISAYL LGLIIGDGGL YKLKYKGNRS EYRVVITQKS ENLIKQHIAP DATA SEQUENCE LMQFLIDELN VKSKIQIVKG DTRYELRVSS KKLYYYFANM LERIRLFNMR DATA SEQUENCE EQIAFIKGLY VAEGDKTLKR LRIWNKNKAL LEIVSRWLNN LGVRNTIHLD DATA SEQUENCE DHRHGVYVLN ISLRDRIKFV HTILSSH 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.633 176.600 0.054 0.000 1.382 5 E CA 0.000 56.438 56.400 0.064 0.000 0.976 5 E CB 0.000 29.718 29.700 0.029 0.000 0.812 6 N N -0.035 118.702 118.700 0.062 0.000 2.410 6 N HA 0.107 4.847 4.740 -0.001 0.000 0.231 6 N C 1.729 177.300 175.510 0.102 0.000 1.172 6 N CA 0.646 53.726 53.050 0.050 0.000 0.849 6 N CB 0.285 38.787 38.487 0.025 0.000 1.116 6 N HN 0.823 nan 8.380 nan 0.000 0.485 7 V N 0.636 120.642 119.914 0.153 0.000 2.313 7 V HA -0.331 3.789 4.120 -0.001 0.000 0.253 7 V C 2.686 178.855 176.094 0.124 0.000 1.070 7 V CA 3.026 65.423 62.300 0.161 0.000 1.057 7 V CB -1.086 30.769 31.823 0.053 0.000 0.653 7 V HN 0.842 nan 8.190 nan 0.000 0.450 8 S N -0.041 115.697 115.700 0.064 0.000 2.382 8 S HA -0.048 4.422 4.470 -0.001 0.000 0.228 8 S C 2.094 176.686 174.600 -0.013 0.000 1.027 8 S CA 1.584 59.784 58.200 -0.000 0.000 0.991 8 S CB -1.130 62.032 63.200 -0.063 0.000 0.823 8 S HN 0.802 nan 8.310 nan 0.000 0.469 9 G N 1.788 110.598 108.800 0.017 0.000 2.414 9 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.215 9 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.215 9 G C 1.468 176.430 174.900 0.103 0.000 1.188 9 G CA 0.865 45.987 45.100 0.036 0.000 0.783 9 G HN 0.558 nan 8.290 nan 0.000 0.537 10 I N 1.096 121.732 120.570 0.110 0.000 2.226 10 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 10 I C 3.022 179.327 176.117 0.313 0.000 1.100 10 I CA 1.091 62.502 61.300 0.185 0.000 1.374 10 I CB -0.210 37.905 38.000 0.191 0.000 1.057 10 I HN 0.093 nan 8.210 nan 0.000 0.413 11 S N 0.762 116.636 115.700 0.291 0.000 2.370 11 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 11 S C 2.268 177.130 174.600 0.437 0.000 1.033 11 S CA 1.422 59.865 58.200 0.405 0.000 1.011 11 S CB -0.382 62.997 63.200 0.299 0.000 0.852 11 S HN 0.558 nan 8.310 nan 0.000 0.457 12 A N 0.439 123.419 122.820 0.267 0.000 1.902 12 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 12 A C 1.965 179.816 177.584 0.445 0.000 1.181 12 A CA 1.603 53.832 52.037 0.321 0.000 0.623 12 A CB -0.953 18.090 19.000 0.072 0.000 0.818 12 A HN 0.594 nan 8.150 nan 0.000 0.443 13 Y N 0.499 120.937 120.300 0.230 0.000 2.145 13 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 13 Y C 1.949 177.939 175.900 0.150 0.000 1.145 13 Y CA 1.882 60.083 58.100 0.168 0.000 1.148 13 Y CB -0.310 38.223 38.460 0.122 0.000 0.981 13 Y HN 0.207 nan 8.280 nan 0.000 0.507 14 L N -0.646 120.710 121.223 0.222 0.000 2.083 14 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 14 L C 2.400 179.220 176.870 -0.084 0.000 1.083 14 L CA 1.099 55.978 54.840 0.065 0.000 0.752 14 L CB -0.650 41.564 42.059 0.258 0.000 0.899 14 L HN 0.331 nan 8.230 nan 0.000 0.433 15 L N 0.143 121.438 121.223 0.120 0.000 2.083 15 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 15 L C 2.375 179.315 176.870 0.117 0.000 1.083 15 L CA 1.977 56.900 54.840 0.138 0.000 0.752 15 L CB -0.982 41.373 42.059 0.495 0.000 0.899 15 L HN 0.135 nan 8.230 nan 0.000 0.433 16 G N -0.337 108.450 108.800 -0.022 0.000 2.440 16 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 16 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 16 G C 1.571 176.267 174.900 -0.341 0.000 1.154 16 G CA 1.262 46.057 45.100 -0.507 0.000 0.767 16 G HN 0.445 nan 8.290 nan 0.000 0.552 17 L N -0.135 120.895 121.223 -0.321 0.000 2.056 17 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 17 L C 2.852 179.622 176.870 -0.167 0.000 1.078 17 L CA 0.565 55.257 54.840 -0.247 0.000 0.749 17 L CB -0.372 41.536 42.059 -0.252 0.000 0.901 17 L HN 0.193 nan 8.230 nan 0.000 0.433 18 I N 0.566 121.024 120.570 -0.186 0.000 2.142 18 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 18 I C 2.445 178.492 176.117 -0.118 0.000 1.078 18 I CA 1.714 62.907 61.300 -0.179 0.000 1.343 18 I CB -0.263 37.551 38.000 -0.309 0.000 1.046 18 I HN 0.269 nan 8.210 nan 0.000 0.405 19 I N -1.284 119.240 120.570 -0.077 0.000 2.830 19 I HA 0.052 4.221 4.170 -0.001 0.000 0.263 19 I C 2.220 178.316 176.117 -0.035 0.000 1.230 19 I CA 1.290 62.574 61.300 -0.027 0.000 1.480 19 I CB -0.807 37.239 38.000 0.078 0.000 1.095 19 I HN 0.079 nan 8.210 nan 0.000 0.455 20 G N 0.659 109.414 108.800 -0.075 0.000 2.404 20 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.213 20 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.213 20 G C 0.730 175.606 174.900 -0.041 0.000 1.189 20 G CA 0.836 45.895 45.100 -0.069 0.000 0.796 20 G HN 0.399 nan 8.290 nan 0.000 0.532 21 D N -0.292 120.082 120.400 -0.044 0.000 2.740 21 D HA 0.434 5.073 4.640 -0.001 0.000 0.301 21 D C 0.408 176.711 176.300 0.005 0.000 1.408 21 D CA 0.329 54.316 54.000 -0.021 0.000 0.808 21 D CB 0.854 41.636 40.800 -0.029 0.000 1.128 21 D HN 0.403 nan 8.370 nan 0.000 0.465 22 G N -1.388 107.423 108.800 0.019 0.000 2.466 22 G HA2 0.596 4.555 3.960 -0.001 0.000 0.291 22 G HA3 0.596 4.555 3.960 -0.001 0.000 0.291 22 G C -0.855 174.044 174.900 -0.003 0.000 1.460 22 G CA -0.195 44.905 45.100 -0.000 0.000 0.791 22 G HN 0.202 nan 8.290 nan 0.000 0.505 23 G N -1.308 107.422 108.800 -0.116 0.000 2.519 23 G HA2 0.595 4.554 3.960 -0.001 0.000 0.292 23 G HA3 0.595 4.554 3.960 -0.001 0.000 0.292 23 G C -1.754 172.745 174.900 -0.668 0.000 1.507 23 G CA -0.779 44.048 45.100 -0.454 0.000 0.806 23 G HN 0.850 nan 8.290 nan 0.000 0.523 24 L N 1.058 121.831 121.223 -0.750 0.000 2.319 24 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 24 L C -1.273 175.385 176.870 -0.353 0.000 1.005 24 L CA -0.824 53.787 54.840 -0.381 0.000 0.828 24 L CB 1.473 43.379 42.059 -0.255 0.000 1.227 24 L HN 0.498 nan 8.230 nan 0.000 0.415 25 Y N 2.140 122.604 120.300 0.273 0.000 2.331 25 Y HA 0.367 4.917 4.550 -0.001 0.000 0.334 25 Y C 0.041 175.838 175.900 -0.172 0.000 0.960 25 Y CA -0.962 57.184 58.100 0.077 0.000 1.130 25 Y CB 1.768 40.236 38.460 0.015 0.000 1.164 25 Y HN 0.372 nan 8.280 nan 0.000 0.458 26 K N 4.613 124.923 120.400 -0.150 0.000 2.292 26 K HA 0.422 4.741 4.320 -0.001 0.000 0.270 26 K C -1.442 174.923 176.600 -0.392 0.000 1.062 26 K CA -0.469 55.501 56.287 -0.528 0.000 0.916 26 K CB 0.411 32.650 32.500 -0.435 0.000 1.166 26 K HN 0.530 nan 8.250 nan 0.000 0.458 27 L N 3.598 124.499 121.223 -0.536 0.000 2.309 27 L HA 0.440 4.779 4.340 -0.001 0.000 0.282 27 L C -0.295 176.171 176.870 -0.675 0.000 1.036 27 L CA -0.660 53.864 54.840 -0.527 0.000 0.806 27 L CB 1.168 42.867 42.059 -0.599 0.000 1.220 27 L HN 0.479 nan 8.230 nan 0.000 0.429 28 K N 2.668 122.770 120.400 -0.497 0.000 2.323 28 K HA 0.598 4.918 4.320 -0.001 0.000 0.259 28 K C -1.057 175.389 176.600 -0.256 0.000 0.947 28 K CA -0.294 55.762 56.287 -0.384 0.000 0.819 28 K CB 1.552 33.940 32.500 -0.186 0.000 1.109 28 K HN 0.158 nan 8.250 nan 0.000 0.429 29 Y N 0.595 120.859 120.300 -0.061 0.000 2.650 29 Y HA 0.409 4.959 4.550 -0.001 0.000 0.331 29 Y C 0.214 176.097 175.900 -0.030 0.000 1.082 29 Y CA -1.589 56.485 58.100 -0.044 0.000 1.171 29 Y CB 0.792 39.228 38.460 -0.041 0.000 1.326 29 Y HN 0.355 nan 8.280 nan 0.000 0.513 30 K N 0.497 120.994 120.400 0.163 0.000 2.298 30 K HA 0.697 5.017 4.320 -0.001 0.000 0.280 30 K C -0.241 176.407 176.600 0.080 0.000 1.032 30 K CA -0.459 55.877 56.287 0.081 0.000 0.958 30 K CB 0.770 33.297 32.500 0.045 0.000 0.978 30 K HN 0.793 nan 8.250 nan 0.000 0.472 31 G N 1.721 110.555 108.800 0.057 0.000 2.682 31 G HA2 0.200 4.159 3.960 -0.001 0.000 0.300 31 G HA3 0.200 4.159 3.960 -0.001 0.000 0.300 31 G C -1.317 173.606 174.900 0.038 0.000 1.391 31 G CA -1.009 44.117 45.100 0.044 0.000 0.990 31 G HN 0.578 nan 8.290 nan 0.000 0.501 32 N N 1.293 120.012 118.700 0.031 0.000 3.188 32 N HA 0.206 4.945 4.740 -0.001 0.000 0.279 32 N C 0.647 176.172 175.510 0.024 0.000 1.213 32 N CA -0.182 52.882 53.050 0.023 0.000 1.138 32 N CB 0.430 38.925 38.487 0.013 0.000 1.417 32 N HN 0.398 nan 8.380 nan 0.000 0.526 33 R N 0.243 120.776 120.500 0.056 0.000 2.707 33 R HA 0.448 4.788 4.340 -0.001 0.000 0.270 33 R C 0.363 176.634 176.300 -0.048 0.000 1.083 33 R CA -0.098 56.045 56.100 0.073 0.000 1.182 33 R CB 0.560 30.973 30.300 0.188 0.000 1.084 33 R HN 0.466 nan 8.270 nan 0.000 0.528 34 S N -0.566 115.072 115.700 -0.103 0.000 2.596 34 S HA 0.503 4.972 4.470 -0.001 0.000 0.270 34 S C -1.222 173.179 174.600 -0.332 0.000 1.155 34 S CA -1.006 56.980 58.200 -0.357 0.000 0.827 34 S CB 2.622 65.666 63.200 -0.260 0.000 1.130 34 S HN 0.697 nan 8.310 nan 0.000 0.467 35 E N -0.230 119.635 120.200 -0.558 0.000 2.392 35 E HA 0.535 4.884 4.350 -0.001 0.000 0.279 35 E C -2.235 174.037 176.600 -0.547 0.000 0.964 35 E CA -0.734 55.490 56.400 -0.293 0.000 0.777 35 E CB 1.695 31.347 29.700 -0.079 0.000 1.249 35 E HN 0.714 nan 8.360 nan 0.000 0.449 36 Y N 1.380 121.597 120.300 -0.138 0.000 2.326 36 Y HA 0.497 5.047 4.550 -0.001 0.000 0.329 36 Y C -0.155 175.738 175.900 -0.011 0.000 0.973 36 Y CA -0.900 57.054 58.100 -0.243 0.000 1.162 36 Y CB 1.813 40.087 38.460 -0.310 0.000 1.147 36 Y HN 0.197 nan 8.280 nan 0.000 0.456 37 R N 2.147 122.760 120.500 0.188 0.000 2.562 37 R HA 0.742 5.082 4.340 -0.001 0.000 0.298 37 R C -1.451 175.022 176.300 0.287 0.000 0.961 37 R CA -1.118 55.139 56.100 0.262 0.000 0.881 37 R CB 2.427 32.902 30.300 0.291 0.000 1.159 37 R HN 0.372 nan 8.270 nan 0.000 0.450 38 V N 3.761 123.814 119.914 0.231 0.000 2.370 38 V HA 0.410 4.530 4.120 -0.001 0.000 0.283 38 V C -0.355 175.799 176.094 0.099 0.000 1.023 38 V CA -0.663 61.717 62.300 0.133 0.000 0.857 38 V CB 1.704 33.638 31.823 0.185 0.000 0.985 38 V HN 0.445 nan 8.190 nan 0.000 0.443 39 V N 6.525 126.466 119.914 0.045 0.000 2.709 39 V HA 0.587 4.706 4.120 -0.001 0.000 0.308 39 V C -0.544 175.566 176.094 0.026 0.000 1.062 39 V CA -0.444 61.915 62.300 0.097 0.000 0.901 39 V CB 2.229 34.207 31.823 0.258 0.000 1.003 39 V HN 0.723 nan 8.190 nan 0.000 0.425 40 I N 3.761 124.354 120.570 0.039 0.000 2.499 40 I HA 0.535 4.705 4.170 -0.001 0.000 0.288 40 I C 0.015 176.165 176.117 0.056 0.000 1.048 40 I CA -0.331 60.981 61.300 0.020 0.000 1.062 40 I CB 2.526 40.525 38.000 -0.001 0.000 1.238 40 I HN 0.741 nan 8.210 nan 0.000 0.426 41 T N 2.273 116.859 114.554 0.053 0.000 2.918 41 T HA 0.820 5.170 4.350 -0.001 0.000 0.286 41 T C -0.689 174.046 174.700 0.057 0.000 1.026 41 T CA -0.658 61.481 62.100 0.065 0.000 1.031 41 T CB 2.396 71.297 68.868 0.055 0.000 1.046 41 T HN 0.577 nan 8.240 nan 0.000 0.479 42 Q N 0.093 119.943 119.800 0.084 0.000 2.545 42 Q HA 0.336 4.676 4.340 -0.001 0.000 0.273 42 Q C 0.470 176.543 176.000 0.122 0.000 0.975 42 Q CA -0.736 55.114 55.803 0.078 0.000 0.876 42 Q CB 1.986 30.766 28.738 0.069 0.000 1.472 42 Q HN 0.795 nan 8.270 nan 0.000 0.389 43 K N 0.345 120.799 120.400 0.091 0.000 1.991 43 K HA -0.041 4.279 4.320 -0.001 0.000 0.212 43 K C 0.127 176.842 176.600 0.192 0.000 1.049 43 K CA 1.564 57.920 56.287 0.115 0.000 0.932 43 K CB -0.185 32.352 32.500 0.063 0.000 0.717 43 K HN 0.661 nan 8.250 nan 0.000 0.441 44 S N -0.441 115.322 115.700 0.105 0.000 2.523 44 S HA 0.239 4.708 4.470 -0.001 0.000 0.275 44 S C 0.830 175.393 174.600 -0.062 0.000 1.281 44 S CA 0.028 58.256 58.200 0.046 0.000 1.050 44 S CB 1.627 64.837 63.200 0.017 0.000 0.937 44 S HN 0.413 nan 8.310 nan 0.000 0.492 45 E N 2.534 122.556 120.200 -0.297 0.000 2.112 45 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 45 E C 0.883 177.301 176.600 -0.302 0.000 0.979 45 E CA 0.746 56.743 56.400 -0.671 0.000 0.814 45 E CB -0.511 28.372 29.700 -1.362 0.000 0.762 45 E HN 0.814 nan 8.360 nan 0.000 0.460 46 N N 0.132 118.724 118.700 -0.180 0.000 2.458 46 N HA 0.101 4.840 4.740 -0.001 0.000 0.258 46 N C 0.821 176.312 175.510 -0.032 0.000 1.219 46 N CA 0.903 53.907 53.050 -0.077 0.000 0.902 46 N CB 0.925 39.384 38.487 -0.046 0.000 1.076 46 N HN 0.516 nan 8.380 nan 0.000 0.455 47 L N 2.731 123.962 121.223 0.014 0.000 4.110 47 L HA -0.271 4.068 4.340 -0.001 0.000 0.404 47 L C 0.570 177.488 176.870 0.080 0.000 0.763 47 L CA 0.518 55.394 54.840 0.061 0.000 2.413 47 L CB -1.022 41.055 42.059 0.031 0.000 1.244 47 L HN 0.617 nan 8.230 nan 0.000 0.614 48 I N -0.458 120.132 120.570 0.032 0.000 2.512 48 I HA -0.172 3.997 4.170 -0.001 0.000 0.247 48 I C 2.173 178.307 176.117 0.028 0.000 1.094 48 I CA 1.180 62.504 61.300 0.039 0.000 1.427 48 I CB -0.125 37.883 38.000 0.013 0.000 1.149 48 I HN 0.187 nan 8.210 nan 0.000 0.438 49 K N 0.253 120.643 120.400 -0.016 0.000 2.103 49 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 49 K C 2.078 178.685 176.600 0.012 0.000 1.052 49 K CA 1.093 57.373 56.287 -0.013 0.000 0.945 49 K CB 0.057 32.528 32.500 -0.050 0.000 0.722 49 K HN 0.332 nan 8.250 nan 0.000 0.443 50 Q N -1.192 118.626 119.800 0.029 0.000 2.259 50 Q HA -0.053 4.286 4.340 -0.001 0.000 0.201 50 Q C 1.795 177.845 176.000 0.082 0.000 0.938 50 Q CA 0.743 56.573 55.803 0.045 0.000 0.872 50 Q CB 0.418 29.184 28.738 0.046 0.000 0.971 50 Q HN 0.397 nan 8.270 nan 0.000 0.494 51 H N -0.279 118.804 119.070 0.022 0.000 2.393 51 H HA 0.154 4.710 4.556 -0.001 0.000 0.301 51 H C 1.974 177.344 175.328 0.070 0.000 1.019 51 H CA 0.351 56.423 56.048 0.040 0.000 1.311 51 H CB 0.466 30.261 29.762 0.054 0.000 1.475 51 H HN 0.077 nan 8.280 nan 0.000 0.572 52 I N 1.087 121.762 120.570 0.177 0.000 2.193 52 I HA -0.152 4.017 4.170 -0.001 0.000 0.240 52 I C 2.972 179.136 176.117 0.079 0.000 1.084 52 I CA 1.043 62.431 61.300 0.148 0.000 1.365 52 I CB -0.522 37.574 38.000 0.161 0.000 1.064 52 I HN 0.176 nan 8.210 nan 0.000 0.410 53 A N 1.526 124.385 122.820 0.065 0.000 1.917 53 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 53 A C 0.050 177.663 177.584 0.048 0.000 1.182 53 A CA 1.951 54.023 52.037 0.057 0.000 0.633 53 A CB -2.017 17.010 19.000 0.045 0.000 0.819 53 A HN 0.298 nan 8.150 nan 0.000 0.448 54 P HA -0.110 nan 4.420 nan 0.000 0.218 54 P C 1.407 178.730 177.300 0.038 0.000 1.149 54 P CA 0.806 63.913 63.100 0.012 0.000 0.817 54 P CB -0.133 31.545 31.700 -0.036 0.000 0.785 55 L N -2.207 119.026 121.223 0.018 0.000 2.056 55 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 55 L C 2.477 179.456 176.870 0.181 0.000 1.078 55 L CA 1.263 56.152 54.840 0.082 0.000 0.749 55 L CB -0.789 41.299 42.059 0.048 0.000 0.901 55 L HN -0.012 nan 8.230 nan 0.000 0.433 56 M N -0.058 119.632 119.600 0.150 0.000 2.159 56 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 56 M C 2.195 178.565 176.300 0.117 0.000 1.063 56 M CA 1.726 57.120 55.300 0.157 0.000 1.110 56 M CB -0.303 32.380 32.600 0.139 0.000 1.374 56 M HN 0.067 nan 8.290 nan 0.000 0.411 57 Q N -0.680 119.182 119.800 0.104 0.000 2.084 57 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 57 Q C 1.888 177.940 176.000 0.087 0.000 0.978 57 Q CA 2.040 57.891 55.803 0.079 0.000 0.844 57 Q CB -0.737 28.044 28.738 0.071 0.000 0.898 57 Q HN 0.587 nan 8.270 nan 0.000 0.426 58 F N -0.032 119.913 119.950 -0.010 0.000 2.095 58 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 58 F C 1.728 177.509 175.800 -0.031 0.000 1.104 58 F CA 1.492 59.478 58.000 -0.024 0.000 1.232 58 F CB -0.708 38.273 39.000 -0.032 0.000 0.987 58 F HN 0.271 nan 8.300 nan 0.000 0.475 59 L N 0.582 121.703 121.223 -0.171 0.000 2.046 59 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 59 L C 2.265 178.957 176.870 -0.297 0.000 1.077 59 L CA 1.779 56.442 54.840 -0.295 0.000 0.747 59 L CB -0.863 41.165 42.059 -0.052 0.000 0.896 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 I N -0.449 120.030 120.570 -0.152 0.000 2.163 60 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 60 I C 2.049 178.071 176.117 -0.158 0.000 1.085 60 I CA 1.493 62.718 61.300 -0.125 0.000 1.347 60 I CB -0.524 37.455 38.000 -0.035 0.000 1.044 60 I HN 0.294 nan 8.210 nan 0.000 0.408 61 D N 0.351 120.652 120.400 -0.164 0.000 2.097 61 D HA -0.231 4.409 4.640 -0.001 0.000 0.195 61 D C 2.046 178.208 176.300 -0.231 0.000 0.989 61 D CA 1.274 55.182 54.000 -0.155 0.000 0.827 61 D CB -0.274 40.462 40.800 -0.106 0.000 0.966 61 D HN 0.289 nan 8.370 nan 0.000 0.456 62 E N 0.450 120.408 120.200 -0.402 0.000 2.106 62 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 62 E C 1.877 178.291 176.600 -0.310 0.000 0.984 62 E CA 0.728 56.865 56.400 -0.438 0.000 0.806 62 E CB -0.214 29.012 29.700 -0.790 0.000 0.750 62 E HN 0.255 nan 8.360 nan 0.000 0.458 63 L N -0.101 120.930 121.223 -0.320 0.000 2.591 63 L HA 0.213 4.552 4.340 -0.001 0.000 0.228 63 L C 0.045 176.803 176.870 -0.187 0.000 1.133 63 L CA 0.320 54.989 54.840 -0.285 0.000 0.880 63 L CB -0.532 41.282 42.059 -0.410 0.000 1.033 63 L HN 0.162 nan 8.230 nan 0.000 0.450 64 N N -0.886 117.722 118.700 -0.154 0.000 2.754 64 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 64 N C -0.374 175.087 175.510 -0.082 0.000 1.093 64 N CA -0.128 52.861 53.050 -0.101 0.000 0.699 64 N CB -1.091 37.347 38.487 -0.081 0.000 1.016 64 N HN 0.002 nan 8.380 nan 0.000 0.552 65 V N 0.872 120.732 119.914 -0.090 0.000 2.555 65 V HA 0.052 4.171 4.120 -0.001 0.000 0.286 65 V C 1.423 177.501 176.094 -0.027 0.000 1.044 65 V CA 0.123 62.390 62.300 -0.056 0.000 1.026 65 V CB 1.531 33.320 31.823 -0.057 0.000 0.981 65 V HN 0.174 nan 8.190 nan 0.000 0.480 66 K N 1.944 122.338 120.400 -0.010 0.000 2.400 66 K HA 0.156 4.476 4.320 -0.001 0.000 0.194 66 K C 0.825 177.435 176.600 0.016 0.000 1.033 66 K CA 0.147 56.434 56.287 0.001 0.000 1.021 66 K CB 0.129 32.631 32.500 0.003 0.000 0.808 66 K HN 0.567 nan 8.250 nan 0.000 0.505 67 S N 1.553 117.269 115.700 0.027 0.000 2.592 67 S HA 0.126 4.595 4.470 -0.001 0.000 0.271 67 S C 0.302 174.928 174.600 0.043 0.000 1.326 67 S CA -0.386 57.840 58.200 0.044 0.000 1.024 67 S CB 1.437 64.676 63.200 0.065 0.000 0.921 67 S HN 0.120 nan 8.310 nan 0.000 0.527 68 K N 1.451 121.881 120.400 0.049 0.000 2.118 68 K HA 0.364 4.684 4.320 -0.001 0.000 0.264 68 K C -0.665 175.971 176.600 0.061 0.000 1.000 68 K CA -0.495 55.821 56.287 0.048 0.000 0.929 68 K CB 0.416 32.943 32.500 0.045 0.000 1.021 68 K HN 0.524 nan 8.250 nan 0.000 0.463 69 I N 4.397 125.002 120.570 0.059 0.000 2.436 69 I HA -0.005 4.164 4.170 -0.001 0.000 0.289 69 I C 0.128 176.284 176.117 0.066 0.000 1.083 69 I CA 0.122 61.463 61.300 0.068 0.000 1.372 69 I CB 0.906 38.945 38.000 0.065 0.000 1.408 69 I HN 0.522 nan 8.210 nan 0.000 0.516 70 Q N 6.737 126.582 119.800 0.075 0.000 2.241 70 Q HA 0.597 4.937 4.340 -0.001 0.000 0.254 70 Q C -0.857 175.194 176.000 0.084 0.000 0.917 70 Q CA -0.575 55.272 55.803 0.073 0.000 0.919 70 Q CB 2.614 31.396 28.738 0.073 0.000 1.237 70 Q HN 0.557 nan 8.270 nan 0.000 0.434 71 I N 2.416 123.038 120.570 0.088 0.000 2.382 71 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 71 I C -0.917 175.284 176.117 0.140 0.000 1.007 71 I CA -0.800 60.572 61.300 0.120 0.000 1.142 71 I CB 1.574 39.638 38.000 0.106 0.000 1.289 71 I HN 0.259 nan 8.210 nan 0.000 0.453 72 V N 6.308 126.304 119.914 0.137 0.000 2.448 72 V HA 0.327 4.446 4.120 -0.001 0.000 0.295 72 V C 0.123 176.244 176.094 0.044 0.000 1.025 72 V CA -0.936 61.414 62.300 0.084 0.000 0.859 72 V CB 1.809 33.658 31.823 0.043 0.000 0.988 72 V HN 0.604 nan 8.190 nan 0.000 0.431 73 K N 3.369 123.746 120.400 -0.039 0.000 2.285 73 K HA 0.517 4.836 4.320 -0.001 0.000 0.286 73 K C 0.389 176.840 176.600 -0.247 0.000 1.072 73 K CA -0.101 55.987 56.287 -0.332 0.000 0.913 73 K CB 0.823 33.142 32.500 -0.302 0.000 1.067 73 K HN 0.933 nan 8.250 nan 0.000 0.479 74 G N 2.858 111.491 108.800 -0.278 0.000 2.535 74 G HA2 0.020 3.979 3.960 -0.001 0.000 0.303 74 G HA3 0.020 3.979 3.960 -0.001 0.000 0.303 74 G C 0.126 174.908 174.900 -0.198 0.000 1.237 74 G CA -0.482 44.511 45.100 -0.179 0.000 0.986 74 G HN 0.697 nan 8.290 nan 0.000 0.494 75 D N -1.096 119.226 120.400 -0.129 0.000 2.144 75 D HA -0.081 4.558 4.640 -0.001 0.000 0.199 75 D C 2.681 178.917 176.300 -0.107 0.000 0.984 75 D CA 2.149 56.084 54.000 -0.108 0.000 0.834 75 D CB 0.208 40.964 40.800 -0.073 0.000 0.955 75 D HN 0.437 nan 8.370 nan 0.000 0.465 76 T N -2.952 111.543 114.554 -0.098 0.000 3.001 76 T HA 0.154 4.503 4.350 -0.001 0.000 0.251 76 T C 0.757 175.418 174.700 -0.066 0.000 1.040 76 T CA -0.417 61.640 62.100 -0.072 0.000 0.985 76 T CB 0.615 69.451 68.868 -0.054 0.000 1.011 76 T HN 0.026 nan 8.240 nan 0.000 0.509 77 R N -0.311 120.126 120.500 -0.105 0.000 2.712 77 R HA 0.346 4.686 4.340 -0.001 0.000 0.272 77 R C -2.196 174.013 176.300 -0.151 0.000 1.032 77 R CA -0.931 55.136 56.100 -0.055 0.000 0.874 77 R CB 0.084 30.385 30.300 0.001 0.000 1.256 77 R HN 0.189 nan 8.270 nan 0.000 0.468 78 Y N 0.305 120.610 120.300 0.009 0.000 2.320 78 Y HA 0.404 4.953 4.550 -0.001 0.000 0.324 78 Y C 0.584 176.496 175.900 0.021 0.000 1.190 78 Y CA -0.098 58.011 58.100 0.016 0.000 1.215 78 Y CB 1.436 39.908 38.460 0.020 0.000 1.221 78 Y HN 0.582 nan 8.280 nan 0.000 0.486 79 E N 3.989 124.287 120.200 0.164 0.000 2.165 79 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 79 E C -1.710 174.967 176.600 0.129 0.000 0.889 79 E CA -0.792 55.678 56.400 0.117 0.000 0.756 79 E CB 1.109 30.852 29.700 0.072 0.000 1.131 79 E HN 0.666 nan 8.360 nan 0.000 0.411 80 L N 5.465 126.755 121.223 0.112 0.000 2.265 80 L HA 0.442 4.782 4.340 -0.001 0.000 0.288 80 L C -0.575 176.354 176.870 0.099 0.000 1.058 80 L CA -0.318 54.582 54.840 0.100 0.000 0.809 80 L CB 0.423 42.533 42.059 0.086 0.000 1.179 80 L HN 0.518 nan 8.230 nan 0.000 0.429 81 R N 4.522 125.084 120.500 0.102 0.000 2.532 81 R HA 0.594 4.933 4.340 -0.001 0.000 0.297 81 R C -2.044 174.325 176.300 0.115 0.000 0.984 81 R CA -0.631 55.538 56.100 0.115 0.000 0.884 81 R CB 1.967 32.335 30.300 0.113 0.000 1.182 81 R HN 0.491 nan 8.270 nan 0.000 0.442 82 V N 2.978 122.972 119.914 0.133 0.000 2.357 82 V HA 0.262 4.381 4.120 -0.001 0.000 0.284 82 V C 0.039 176.228 176.094 0.158 0.000 1.018 82 V CA -0.618 61.763 62.300 0.136 0.000 0.841 82 V CB 1.554 33.465 31.823 0.147 0.000 0.991 82 V HN 0.766 nan 8.190 nan 0.000 0.437 83 S N 3.901 119.685 115.700 0.140 0.000 2.473 83 S HA 0.495 4.964 4.470 -0.001 0.000 0.312 83 S C -0.086 174.606 174.600 0.153 0.000 1.087 83 S CA -0.097 58.195 58.200 0.153 0.000 1.077 83 S CB 0.077 63.356 63.200 0.132 0.000 1.065 83 S HN 0.924 nan 8.310 nan 0.000 0.510 84 S N 4.301 120.112 115.700 0.185 0.000 2.653 84 S HA 0.289 4.758 4.470 -0.001 0.000 0.268 84 S C 0.480 175.170 174.600 0.150 0.000 1.153 84 S CA -0.779 57.510 58.200 0.148 0.000 1.036 84 S CB 1.054 64.328 63.200 0.123 0.000 1.103 84 S HN 0.779 nan 8.310 nan 0.000 0.466 85 K N 3.966 124.371 120.400 0.010 0.000 2.032 85 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 85 K C 1.939 178.557 176.600 0.030 0.000 1.048 85 K CA 1.767 57.868 56.287 -0.310 0.000 0.927 85 K CB -0.209 31.923 32.500 -0.613 0.000 0.712 85 K HN 0.652 nan 8.250 nan 0.000 0.441 86 K N 0.443 120.876 120.400 0.054 0.000 2.009 86 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 86 K C 2.190 178.879 176.600 0.148 0.000 1.049 86 K CA 1.619 57.964 56.287 0.097 0.000 0.929 86 K CB -0.201 32.315 32.500 0.026 0.000 0.714 86 K HN 0.139 nan 8.250 nan 0.000 0.440 87 L N 0.494 121.799 121.223 0.136 0.000 2.109 87 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 87 L C 2.159 179.216 176.870 0.312 0.000 1.086 87 L CA 1.431 56.374 54.840 0.171 0.000 0.760 87 L CB -0.628 41.536 42.059 0.176 0.000 0.910 87 L HN 0.304 nan 8.230 nan 0.000 0.437 88 Y N -1.052 119.346 120.300 0.162 0.000 2.081 88 Y HA -0.381 4.168 4.550 -0.001 0.000 0.280 88 Y C 2.188 178.110 175.900 0.036 0.000 1.163 88 Y CA 2.257 60.414 58.100 0.095 0.000 1.135 88 Y CB -0.549 37.908 38.460 -0.005 0.000 0.970 88 Y HN 0.237 nan 8.280 nan 0.000 0.498 89 Y N -1.331 119.083 120.300 0.190 0.000 2.314 89 Y HA -0.197 4.352 4.550 -0.001 0.000 0.293 89 Y C 2.360 178.259 175.900 -0.002 0.000 1.129 89 Y CA 1.402 59.533 58.100 0.051 0.000 1.201 89 Y CB -1.143 37.384 38.460 0.113 0.000 0.999 89 Y HN 0.361 nan 8.280 nan 0.000 0.541 90 Y N -0.520 119.802 120.300 0.038 0.000 2.081 90 Y HA -0.335 4.214 4.550 -0.001 0.000 0.280 90 Y C 1.914 177.716 175.900 -0.164 0.000 1.163 90 Y CA 1.748 59.774 58.100 -0.123 0.000 1.135 90 Y CB -0.873 37.421 38.460 -0.278 0.000 0.970 90 Y HN 0.040 nan 8.280 nan 0.000 0.498 91 F N -0.291 119.647 119.950 -0.021 0.000 2.206 91 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 91 F C 2.587 178.271 175.800 -0.193 0.000 1.090 91 F CA 1.161 59.091 58.000 -0.117 0.000 1.323 91 F CB -1.220 37.767 39.000 -0.022 0.000 1.028 91 F HN 0.152 nan 8.300 nan 0.000 0.492 92 A N 0.124 122.866 122.820 -0.131 0.000 1.930 92 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 92 A C 2.116 179.657 177.584 -0.072 0.000 1.175 92 A CA 1.794 53.699 52.037 -0.221 0.000 0.627 92 A CB -0.683 17.995 19.000 -0.536 0.000 0.815 92 A HN 0.321 nan 8.150 nan 0.000 0.443 93 N N -0.692 117.989 118.700 -0.031 0.000 2.216 93 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 93 N C 1.735 177.219 175.510 -0.042 0.000 1.017 93 N CA 1.502 54.543 53.050 -0.014 0.000 0.861 93 N CB -0.436 38.052 38.487 0.002 0.000 0.986 93 N HN 0.644 nan 8.380 nan 0.000 0.428 94 M N 0.276 119.825 119.600 -0.086 0.000 2.117 94 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 94 M C 1.939 178.277 176.300 0.063 0.000 1.065 94 M CA 1.286 56.592 55.300 0.009 0.000 1.114 94 M CB -0.030 32.538 32.600 -0.053 0.000 1.361 94 M HN 0.067 nan 8.290 nan 0.000 0.408 95 L N 0.836 122.066 121.223 0.013 0.000 2.046 95 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 95 L C 2.183 178.984 176.870 -0.115 0.000 1.077 95 L CA 2.259 57.057 54.840 -0.070 0.000 0.747 95 L CB -0.805 41.225 42.059 -0.048 0.000 0.896 95 L HN 0.396 nan 8.230 nan 0.000 0.432 96 E N 0.800 120.960 120.200 -0.066 0.000 2.130 96 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 96 E C 1.887 178.447 176.600 -0.068 0.000 0.998 96 E CA 1.806 58.172 56.400 -0.056 0.000 0.806 96 E CB -0.179 29.510 29.700 -0.019 0.000 0.738 96 E HN 0.668 nan 8.360 nan 0.000 0.459 97 R N -0.047 120.423 120.500 -0.051 0.000 2.586 97 R HA 0.276 4.616 4.340 -0.001 0.000 0.306 97 R C 1.835 178.080 176.300 -0.092 0.000 1.079 97 R CA 0.124 56.209 56.100 -0.025 0.000 1.083 97 R CB -0.526 29.798 30.300 0.040 0.000 1.306 97 R HN 0.219 nan 8.270 nan 0.000 0.567 98 I N 1.320 121.701 120.570 -0.316 0.000 2.208 98 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 98 I C 1.744 177.613 176.117 -0.414 0.000 1.097 98 I CA 1.416 62.231 61.300 -0.808 0.000 1.363 98 I CB 0.126 37.628 38.000 -0.830 0.000 1.051 98 I HN 0.283 nan 8.210 nan 0.000 0.413 99 R N -0.206 120.201 120.500 -0.155 0.000 2.293 99 R HA -0.118 4.221 4.340 -0.001 0.000 0.219 99 R C 1.247 177.639 176.300 0.153 0.000 1.091 99 R CA 0.722 56.849 56.100 0.044 0.000 1.004 99 R CB -0.099 30.186 30.300 -0.025 0.000 0.865 99 R HN 0.291 nan 8.270 nan 0.000 0.469 100 L N -0.353 120.939 121.223 0.114 0.000 2.607 100 L HA 0.155 4.495 4.340 -0.001 0.000 0.228 100 L C -0.136 176.871 176.870 0.229 0.000 1.123 100 L CA 0.068 54.994 54.840 0.144 0.000 0.890 100 L CB -0.316 41.804 42.059 0.103 0.000 1.103 100 L HN -0.083 nan 8.230 nan 0.000 0.468 101 F N 1.633 121.574 119.950 -0.017 0.000 2.629 101 F HA 0.013 4.539 4.527 -0.001 0.000 0.377 101 F C 1.340 176.994 175.800 -0.242 0.000 1.101 101 F CA -0.744 57.162 58.000 -0.156 0.000 1.301 101 F CB -0.474 38.348 39.000 -0.297 0.000 1.062 101 F HN 0.300 nan 8.300 nan 0.000 0.583 102 N N 2.936 121.593 118.700 -0.072 0.000 2.347 102 N HA 0.078 4.817 4.740 -0.001 0.000 0.253 102 N C 1.073 176.464 175.510 -0.198 0.000 1.274 102 N CA -0.498 52.478 53.050 -0.123 0.000 0.941 102 N CB 0.209 38.640 38.487 -0.093 0.000 1.200 102 N HN 0.733 nan 8.380 nan 0.000 0.514 103 M N -0.620 118.882 119.600 -0.164 0.000 2.082 103 M HA -0.226 4.253 4.480 -0.001 0.000 0.258 103 M C 2.174 178.391 176.300 -0.139 0.000 1.069 103 M CA 1.714 56.916 55.300 -0.163 0.000 1.102 103 M CB -0.094 32.445 32.600 -0.101 0.000 1.336 103 M HN 0.672 nan 8.290 nan 0.000 0.404 104 R N 0.124 120.559 120.500 -0.108 0.000 2.083 104 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 104 R C 1.819 178.073 176.300 -0.077 0.000 1.137 104 R CA 2.303 58.359 56.100 -0.073 0.000 0.951 104 R CB -0.333 29.934 30.300 -0.056 0.000 0.851 104 R HN 0.571 nan 8.270 nan 0.000 0.434 105 E N -0.021 120.079 120.200 -0.166 0.000 2.106 105 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 105 E C 2.223 178.791 176.600 -0.053 0.000 0.984 105 E CA 1.181 57.428 56.400 -0.257 0.000 0.806 105 E CB 0.015 29.287 29.700 -0.714 0.000 0.750 105 E HN 0.458 nan 8.360 nan 0.000 0.458 106 Q N 0.455 120.148 119.800 -0.179 0.000 2.030 106 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 106 Q C 2.277 178.344 176.000 0.111 0.000 0.986 106 Q CA 1.337 56.964 55.803 -0.293 0.000 0.843 106 Q CB -0.146 28.132 28.738 -0.766 0.000 0.904 106 Q HN 0.321 nan 8.270 nan 0.000 0.420 107 I N 0.434 121.031 120.570 0.045 0.000 2.179 107 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 107 I C 2.406 178.623 176.117 0.167 0.000 1.088 107 I CA 1.011 62.364 61.300 0.089 0.000 1.357 107 I CB -0.386 37.615 38.000 0.003 0.000 1.051 107 I HN 0.190 nan 8.210 nan 0.000 0.409 108 A N 0.466 123.396 122.820 0.184 0.000 1.902 108 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 108 A C 2.241 180.051 177.584 0.377 0.000 1.181 108 A CA 1.483 53.683 52.037 0.272 0.000 0.623 108 A CB -0.968 18.166 19.000 0.224 0.000 0.818 108 A HN 0.464 nan 8.150 nan 0.000 0.443 109 F N 0.696 120.816 119.950 0.284 0.000 2.102 109 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 109 F C 1.947 177.933 175.800 0.311 0.000 1.105 109 F CA 1.764 59.975 58.000 0.351 0.000 1.239 109 F CB -0.236 39.109 39.000 0.575 0.000 0.991 109 F HN 0.174 nan 8.300 nan 0.000 0.474 110 I N 0.422 121.232 120.570 0.400 0.000 2.208 110 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 110 I C 2.560 178.785 176.117 0.180 0.000 1.097 110 I CA 1.633 63.104 61.300 0.285 0.000 1.363 110 I CB -0.625 37.623 38.000 0.413 0.000 1.051 110 I HN 0.155 nan 8.210 nan 0.000 0.413 111 K N 1.192 121.700 120.400 0.181 0.000 2.026 111 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 111 K C 2.165 178.878 176.600 0.187 0.000 1.048 111 K CA 1.737 58.144 56.287 0.200 0.000 0.929 111 K CB -0.431 32.219 32.500 0.249 0.000 0.713 111 K HN 0.380 nan 8.250 nan 0.000 0.439 112 G N 1.526 110.340 108.800 0.023 0.000 2.440 112 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 112 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 112 G C 1.417 176.143 174.900 -0.289 0.000 1.154 112 G CA 0.803 45.649 45.100 -0.423 0.000 0.767 112 G HN 0.303 nan 8.290 nan 0.000 0.552 113 L N -0.934 120.099 121.223 -0.317 0.000 2.093 113 L HA 0.086 4.426 4.340 -0.001 0.000 0.208 113 L C 2.469 179.301 176.870 -0.064 0.000 1.085 113 L CA 1.476 56.151 54.840 -0.276 0.000 0.755 113 L CB -0.553 41.264 42.059 -0.404 0.000 0.904 113 L HN 0.336 nan 8.230 nan 0.000 0.435 114 Y N -1.203 119.087 120.300 -0.016 0.000 2.163 114 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 114 Y C 2.396 178.334 175.900 0.065 0.000 1.136 114 Y CA 1.986 60.135 58.100 0.082 0.000 1.147 114 Y CB -0.202 38.382 38.460 0.206 0.000 0.987 114 Y HN -0.022 nan 8.280 nan 0.000 0.509 115 V N 0.216 120.252 119.914 0.202 0.000 2.278 115 V HA -0.426 3.693 4.120 -0.001 0.000 0.251 115 V C 2.521 178.614 176.094 -0.000 0.000 1.062 115 V CA 2.054 64.419 62.300 0.109 0.000 1.038 115 V CB -1.529 30.349 31.823 0.092 0.000 0.646 115 V HN 0.571 nan 8.190 nan 0.000 0.447 116 A N -0.734 122.052 122.820 -0.058 0.000 1.854 116 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 116 A C 1.939 179.487 177.584 -0.059 0.000 1.192 116 A CA 1.358 53.354 52.037 -0.068 0.000 0.611 116 A CB -0.186 18.753 19.000 -0.101 0.000 0.832 116 A HN 0.554 nan 8.150 nan 0.000 0.442 117 E N -0.167 119.984 120.200 -0.081 0.000 2.558 117 E HA 0.190 4.539 4.350 -0.001 0.000 0.205 117 E C 0.452 177.015 176.600 -0.061 0.000 1.006 117 E CA 0.179 56.563 56.400 -0.026 0.000 0.961 117 E CB 0.379 30.081 29.700 0.002 0.000 1.044 117 E HN 0.422 nan 8.360 nan 0.000 0.465 118 G N 0.834 109.462 108.800 -0.286 0.000 2.400 118 G HA2 0.053 4.012 3.960 -0.001 0.000 0.301 118 G HA3 0.053 4.012 3.960 -0.001 0.000 0.301 118 G C -0.165 174.599 174.900 -0.227 0.000 1.154 118 G CA -0.456 44.151 45.100 -0.822 0.000 0.852 118 G HN -0.115 nan 8.290 nan 0.000 0.511 119 D N 0.692 121.039 120.400 -0.088 0.000 2.479 119 D HA -0.020 4.620 4.640 -0.001 0.000 0.257 119 D C 1.182 177.623 176.300 0.235 0.000 1.230 119 D CA 0.441 54.566 54.000 0.209 0.000 0.912 119 D CB 0.740 41.689 40.800 0.248 0.000 1.130 119 D HN 0.380 nan 8.370 nan 0.000 0.515 120 K N 1.176 121.686 120.400 0.184 0.000 2.305 120 K HA -0.069 4.250 4.320 -0.001 0.000 0.199 120 K C 1.978 178.686 176.600 0.180 0.000 1.047 120 K CA 0.786 57.187 56.287 0.190 0.000 0.976 120 K CB 0.256 32.824 32.500 0.112 0.000 0.765 120 K HN 0.496 nan 8.250 nan 0.000 0.474 121 T N -0.811 113.840 114.554 0.163 0.000 2.995 121 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 121 T C 1.051 175.831 174.700 0.133 0.000 1.091 121 T CA 0.412 62.588 62.100 0.127 0.000 1.128 121 T CB -0.087 68.848 68.868 0.111 0.000 0.891 121 T HN 0.075 nan 8.240 nan 0.000 0.492 122 L N -0.461 120.869 121.223 0.180 0.000 4.914 122 L HA -0.268 4.072 4.340 -0.001 0.000 0.443 122 L C 1.550 178.486 176.870 0.111 0.000 1.095 122 L CA 1.313 56.248 54.840 0.157 0.000 0.975 122 L CB -1.957 40.178 42.059 0.127 0.000 1.914 122 L HN 0.431 nan 8.230 nan 0.000 0.837 123 K N -0.383 120.079 120.400 0.103 0.000 2.032 123 K HA -0.064 4.255 4.320 -0.001 0.000 0.209 123 K C 0.866 177.512 176.600 0.077 0.000 1.048 123 K CA 1.590 57.925 56.287 0.081 0.000 0.927 123 K CB 0.031 32.577 32.500 0.077 0.000 0.712 123 K HN 0.396 nan 8.250 nan 0.000 0.441 124 R N 0.315 120.872 120.500 0.094 0.000 2.832 124 R HA 0.439 4.779 4.340 -0.001 0.000 0.271 124 R C -0.710 175.644 176.300 0.091 0.000 0.996 124 R CA -0.649 55.494 56.100 0.072 0.000 0.977 124 R CB 1.311 31.650 30.300 0.065 0.000 1.168 124 R HN -0.056 nan 8.270 nan 0.000 0.482 125 L N 2.713 123.949 121.223 0.022 0.000 2.283 125 L HA 0.523 4.863 4.340 -0.001 0.000 0.281 125 L C -0.227 176.600 176.870 -0.072 0.000 1.033 125 L CA -0.286 54.566 54.840 0.019 0.000 0.848 125 L CB 0.641 42.571 42.059 -0.215 0.000 1.226 125 L HN 0.405 nan 8.230 nan 0.000 0.429 126 R N 3.853 124.307 120.500 -0.077 0.000 2.673 126 R HA 0.725 5.064 4.340 -0.001 0.000 0.281 126 R C -1.236 174.696 176.300 -0.613 0.000 0.991 126 R CA -0.784 55.032 56.100 -0.473 0.000 0.896 126 R CB 3.062 32.854 30.300 -0.847 0.000 1.201 126 R HN 0.420 nan 8.270 nan 0.000 0.457 127 I N 1.597 121.805 120.570 -0.603 0.000 2.466 127 I HA 0.402 4.572 4.170 -0.001 0.000 0.289 127 I C -0.560 175.302 176.117 -0.424 0.000 1.026 127 I CA -0.640 60.416 61.300 -0.406 0.000 1.078 127 I CB 1.661 39.570 38.000 -0.152 0.000 1.249 127 I HN 0.312 nan 8.210 nan 0.000 0.429 128 W N 5.274 126.515 121.300 -0.098 0.000 2.496 128 W HA 0.474 5.134 4.660 0.000 0.000 0.327 128 W C -0.123 176.370 176.519 -0.043 0.000 1.086 128 W CA -0.457 56.849 57.345 -0.065 0.000 1.222 128 W CB 1.872 31.289 29.460 -0.071 0.000 1.304 128 W HN 0.484 nan 8.180 nan 0.000 0.547 129 N N 1.315 120.135 118.700 0.200 0.000 2.815 129 N HA 0.036 4.775 4.740 -0.001 0.000 0.253 129 N C 0.304 175.918 175.510 0.174 0.000 1.202 129 N CA -0.393 52.739 53.050 0.137 0.000 0.925 129 N CB 1.915 40.445 38.487 0.072 0.000 1.622 129 N HN 0.298 nan 8.380 nan 0.000 0.497 130 K N 0.132 120.619 120.400 0.145 0.000 2.288 130 K HA 0.001 4.320 4.320 -0.001 0.000 0.201 130 K C 0.447 177.142 176.600 0.158 0.000 1.048 130 K CA 0.501 56.899 56.287 0.184 0.000 0.956 130 K CB -0.003 32.566 32.500 0.115 0.000 0.746 130 K HN 0.281 nan 8.250 nan 0.000 0.461 131 N N 2.306 121.043 118.700 0.061 0.000 2.508 131 N HA -0.027 4.712 4.740 -0.001 0.000 0.253 131 N C 0.523 175.957 175.510 -0.125 0.000 1.145 131 N CA 0.311 53.346 53.050 -0.024 0.000 0.973 131 N CB 0.720 39.194 38.487 -0.022 0.000 1.305 131 N HN 0.056 nan 8.380 nan 0.000 0.506 132 K N 2.654 122.876 120.400 -0.296 0.000 2.063 132 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 132 K C 1.489 177.893 176.600 -0.327 0.000 1.048 132 K CA 1.452 57.410 56.287 -0.548 0.000 0.928 132 K CB 0.033 31.914 32.500 -1.031 0.000 0.713 132 K HN 0.511 nan 8.250 nan 0.000 0.442 133 A N 1.299 123.974 122.820 -0.242 0.000 1.940 133 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 133 A C 2.030 179.492 177.584 -0.205 0.000 1.176 133 A CA 1.401 53.319 52.037 -0.199 0.000 0.631 133 A CB -0.579 18.326 19.000 -0.157 0.000 0.814 133 A HN 0.407 nan 8.150 nan 0.000 0.446 134 L N -0.150 120.969 121.223 -0.174 0.000 2.017 134 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 134 L C 2.265 179.031 176.870 -0.172 0.000 1.073 134 L CA 1.769 56.511 54.840 -0.163 0.000 0.745 134 L CB -0.502 41.516 42.059 -0.069 0.000 0.894 134 L HN 0.406 nan 8.230 nan 0.000 0.432 135 L N -0.703 120.432 121.223 -0.146 0.000 2.083 135 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 135 L C 2.603 179.372 176.870 -0.168 0.000 1.083 135 L CA 0.963 55.723 54.840 -0.132 0.000 0.752 135 L CB -0.774 41.214 42.059 -0.119 0.000 0.899 135 L HN 0.321 nan 8.230 nan 0.000 0.433 136 E N 0.348 120.427 120.200 -0.201 0.000 2.106 136 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 136 E C 2.273 178.724 176.600 -0.249 0.000 0.984 136 E CA 1.142 57.427 56.400 -0.192 0.000 0.806 136 E CB -0.106 29.486 29.700 -0.180 0.000 0.750 136 E HN 0.547 nan 8.360 nan 0.000 0.458 137 I N 0.542 120.897 120.570 -0.359 0.000 2.142 137 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 137 I C 2.453 178.068 176.117 -0.836 0.000 1.078 137 I CA 0.759 61.682 61.300 -0.628 0.000 1.343 137 I CB -0.314 37.230 38.000 -0.761 0.000 1.046 137 I HN -0.079 nan 8.210 nan 0.000 0.405 138 V N 0.000 119.585 119.914 -0.549 0.000 2.332 138 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 138 V C 2.621 178.691 176.094 -0.039 0.000 1.055 138 V CA 2.234 64.406 62.300 -0.213 0.000 1.038 138 V CB -0.687 31.145 31.823 0.015 0.000 0.651 138 V HN 0.482 nan 8.190 nan 0.000 0.450 139 S N -0.277 115.371 115.700 -0.086 0.000 2.359 139 S HA -0.267 4.202 4.470 -0.001 0.000 0.223 139 S C 2.190 176.802 174.600 0.019 0.000 1.039 139 S CA 1.967 60.151 58.200 -0.026 0.000 1.042 139 S CB -0.246 62.920 63.200 -0.058 0.000 0.915 139 S HN 0.591 nan 8.310 nan 0.000 0.439 140 R N -0.731 119.752 120.500 -0.028 0.000 2.081 140 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 140 R C 2.201 178.632 176.300 0.219 0.000 1.131 140 R CA 1.599 57.730 56.100 0.051 0.000 0.960 140 R CB -0.436 29.864 30.300 0.001 0.000 0.856 140 R HN 0.492 nan 8.270 nan 0.000 0.436 141 W N 1.251 122.580 121.300 0.048 0.000 2.338 141 W HA -0.098 4.561 4.660 -0.001 0.000 0.304 141 W C 2.025 178.596 176.519 0.086 0.000 1.212 141 W CA 0.659 58.047 57.345 0.072 0.000 1.264 141 W CB -0.972 28.549 29.460 0.102 0.000 1.142 141 W HN 0.078 nan 8.180 nan 0.000 0.512 142 L N 0.145 121.570 121.223 0.337 0.000 2.046 142 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 142 L C 2.331 179.301 176.870 0.167 0.000 1.077 142 L CA 1.215 56.200 54.840 0.241 0.000 0.747 142 L CB -0.951 41.228 42.059 0.200 0.000 0.896 142 L HN -0.032 nan 8.230 nan 0.000 0.432 143 N N 0.355 119.136 118.700 0.135 0.000 2.104 143 N HA -0.232 4.508 4.740 -0.001 0.000 0.190 143 N C 1.660 177.230 175.510 0.099 0.000 1.024 143 N CA 1.617 54.725 53.050 0.097 0.000 0.853 143 N CB -0.519 38.011 38.487 0.073 0.000 1.008 143 N HN 0.312 nan 8.380 nan 0.000 0.424 144 N N 0.801 119.576 118.700 0.124 0.000 2.289 144 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 144 N C 0.917 176.478 175.510 0.084 0.000 1.016 144 N CA 0.650 53.761 53.050 0.102 0.000 0.872 144 N CB -0.083 38.474 38.487 0.118 0.000 0.973 144 N HN 0.194 nan 8.380 nan 0.000 0.433 145 L N -0.595 120.689 121.223 0.102 0.000 2.728 145 L HA 0.356 4.696 4.340 -0.001 0.000 0.235 145 L C 1.037 177.959 176.870 0.087 0.000 1.197 145 L CA 0.050 54.941 54.840 0.086 0.000 0.992 145 L CB -0.345 41.773 42.059 0.098 0.000 1.263 145 L HN 0.180 nan 8.230 nan 0.000 0.484 146 G N 0.683 109.531 108.800 0.080 0.000 2.341 146 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.292 146 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.292 146 G C 0.021 174.971 174.900 0.083 0.000 1.021 146 G CA 0.232 45.374 45.100 0.070 0.000 0.905 146 G HN 0.190 nan 8.290 nan 0.000 0.508 147 V N 0.887 120.864 119.914 0.104 0.000 2.311 147 V HA 0.357 4.477 4.120 -0.001 0.000 0.275 147 V C 1.073 177.206 176.094 0.065 0.000 1.022 147 V CA -0.803 61.561 62.300 0.106 0.000 0.830 147 V CB 0.935 32.868 31.823 0.184 0.000 1.012 147 V HN 0.483 nan 8.190 nan 0.000 0.452 148 R N 3.940 124.462 120.500 0.037 0.000 2.641 148 R HA 0.459 4.799 4.340 -0.001 0.000 0.269 148 R C 0.041 176.336 176.300 -0.008 0.000 1.074 148 R CA 0.029 56.140 56.100 0.018 0.000 1.133 148 R CB 0.529 30.838 30.300 0.014 0.000 1.029 148 R HN 1.014 nan 8.270 nan 0.000 0.488 149 N N -1.561 117.133 118.700 -0.009 0.000 3.127 149 N HA 0.287 5.026 4.740 -0.001 0.000 0.239 149 N C -1.733 173.769 175.510 -0.014 0.000 1.407 149 N CA -0.981 52.051 53.050 -0.030 0.000 0.891 149 N CB 1.735 40.197 38.487 -0.041 0.000 1.447 149 N HN 0.546 nan 8.380 nan 0.000 0.507 150 T N -1.741 112.806 114.554 -0.013 0.000 2.896 150 T HA 0.707 5.057 4.350 -0.001 0.000 0.297 150 T C -0.830 173.882 174.700 0.019 0.000 1.108 150 T CA -0.774 61.337 62.100 0.017 0.000 1.004 150 T CB 1.018 69.915 68.868 0.047 0.000 1.159 150 T HN 0.529 nan 8.240 nan 0.000 0.499 151 I N 2.555 123.151 120.570 0.042 0.000 2.465 151 I HA 0.585 4.754 4.170 -0.001 0.000 0.291 151 I C -0.457 175.759 176.117 0.165 0.000 1.014 151 I CA -0.840 60.485 61.300 0.041 0.000 1.093 151 I CB 1.642 39.637 38.000 -0.009 0.000 1.267 151 I HN 1.014 nan 8.210 nan 0.000 0.431 152 H N 4.049 123.177 119.070 0.098 0.000 2.985 152 H HA 0.556 5.111 4.556 -0.001 0.000 0.360 152 H C -1.317 174.078 175.328 0.112 0.000 1.221 152 H CA -1.210 54.912 56.048 0.124 0.000 1.121 152 H CB 1.333 31.132 29.762 0.063 0.000 1.854 152 H HN 0.413 nan 8.280 nan 0.000 0.551 153 L N 2.158 123.398 121.223 0.029 0.000 2.485 153 L HA 0.158 4.497 4.340 -0.001 0.000 0.279 153 L C 0.333 177.122 176.870 -0.134 0.000 1.124 153 L CA 0.534 55.111 54.840 -0.438 0.000 0.888 153 L CB -0.098 41.542 42.059 -0.699 0.000 1.217 153 L HN 0.884 nan 8.230 nan 0.000 0.464 154 D N 1.809 122.099 120.400 -0.184 0.000 2.201 154 D HA -0.046 4.593 4.640 -0.001 0.000 0.209 154 D C -0.175 176.203 176.300 0.130 0.000 0.961 154 D CA 0.805 54.828 54.000 0.039 0.000 0.861 154 D CB 0.402 41.240 40.800 0.063 0.000 0.997 154 D HN 0.611 nan 8.370 nan 0.000 0.486 155 D N -0.699 119.717 120.400 0.027 0.000 2.461 155 D HA 0.090 4.729 4.640 -0.001 0.000 0.240 155 D C 0.469 176.755 176.300 -0.025 0.000 1.094 155 D CA -0.316 53.724 54.000 0.066 0.000 0.868 155 D CB 0.342 41.194 40.800 0.087 0.000 1.062 155 D HN 0.239 nan 8.370 nan 0.000 0.530 156 H N 2.530 121.570 119.070 -0.051 0.000 2.524 156 H HA 0.035 4.590 4.556 -0.001 0.000 0.282 156 H C 1.242 176.500 175.328 -0.116 0.000 1.016 156 H CA 0.579 56.579 56.048 -0.080 0.000 1.270 156 H CB 0.893 30.619 29.762 -0.060 0.000 1.394 156 H HN 0.336 nan 8.280 nan 0.000 0.568 157 R N -0.203 120.262 120.500 -0.059 0.000 2.148 157 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 157 R C 0.894 176.892 176.300 -0.503 0.000 1.103 157 R CA 0.999 56.907 56.100 -0.320 0.000 0.983 157 R CB 0.157 30.187 30.300 -0.450 0.000 0.874 157 R HN 0.459 nan 8.270 nan 0.000 0.451 158 H N -2.588 116.467 119.070 -0.026 0.000 3.680 158 H HA 0.221 4.776 4.556 -0.001 0.000 0.260 158 H C 0.819 176.118 175.328 -0.047 0.000 1.183 158 H CA 0.640 56.669 56.048 -0.031 0.000 1.159 158 H CB 1.755 31.498 29.762 -0.031 0.000 1.567 158 H HN 0.370 nan 8.280 nan 0.000 0.648 159 G N 1.626 110.414 108.800 -0.021 0.000 2.132 159 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 159 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 159 G C -0.035 174.775 174.900 -0.149 0.000 1.000 159 G CA 0.295 45.328 45.100 -0.112 0.000 0.693 159 G HN 0.159 nan 8.290 nan 0.000 0.515 160 V N 1.376 121.223 119.914 -0.112 0.000 2.364 160 V HA 0.493 4.612 4.120 -0.001 0.000 0.272 160 V C 0.598 176.643 176.094 -0.082 0.000 1.036 160 V CA -0.916 61.385 62.300 0.001 0.000 0.880 160 V CB 0.234 32.109 31.823 0.087 0.000 0.991 160 V HN 0.275 nan 8.190 nan 0.000 0.460 161 Y N 3.331 123.631 120.300 0.000 0.000 2.299 161 Y HA 0.500 5.049 4.550 -0.001 0.000 0.335 161 Y C 0.425 176.259 175.900 -0.109 0.000 1.287 161 Y CA -0.027 58.028 58.100 -0.076 0.000 1.424 161 Y CB 1.296 39.705 38.460 -0.086 0.000 1.326 161 Y HN 0.402 nan 8.280 nan 0.000 0.567 162 V N 3.893 123.720 119.914 -0.145 0.000 2.709 162 V HA 0.448 4.567 4.120 -0.001 0.000 0.308 162 V C -1.387 174.517 176.094 -0.317 0.000 1.062 162 V CA -1.091 60.966 62.300 -0.406 0.000 0.901 162 V CB 1.823 33.265 31.823 -0.635 0.000 1.003 162 V HN 0.666 nan 8.190 nan 0.000 0.425 163 L N 6.835 127.872 121.223 -0.310 0.000 2.265 163 L HA 0.560 4.900 4.340 -0.001 0.000 0.289 163 L C -0.054 176.663 176.870 -0.255 0.000 1.033 163 L CA -0.141 54.574 54.840 -0.208 0.000 0.814 163 L CB 0.795 42.770 42.059 -0.140 0.000 1.203 163 L HN 0.762 nan 8.230 nan 0.000 0.423 164 N N 5.856 124.451 118.700 -0.176 0.000 2.425 164 N HA 0.320 5.059 4.740 -0.001 0.000 0.268 164 N C -0.951 174.476 175.510 -0.139 0.000 0.991 164 N CA -0.553 52.401 53.050 -0.159 0.000 0.931 164 N CB 1.188 39.635 38.487 -0.066 0.000 1.130 164 N HN 0.555 nan 8.380 nan 0.000 0.493 165 I N 2.042 122.493 120.570 -0.198 0.000 2.325 165 I HA 0.010 4.179 4.170 -0.001 0.000 0.291 165 I C 1.029 177.057 176.117 -0.148 0.000 1.019 165 I CA -0.185 60.975 61.300 -0.233 0.000 1.302 165 I CB 1.284 38.976 38.000 -0.514 0.000 1.401 165 I HN 0.419 nan 8.210 nan 0.000 0.485 166 S N 5.993 121.640 115.700 -0.089 0.000 2.544 166 S HA 0.107 4.576 4.470 -0.001 0.000 0.290 166 S C 1.284 175.861 174.600 -0.038 0.000 1.276 166 S CA -0.347 57.825 58.200 -0.045 0.000 1.075 166 S CB 0.318 63.506 63.200 -0.021 0.000 0.849 166 S HN 0.575 nan 8.310 nan 0.000 0.494 167 L N 5.107 126.317 121.223 -0.022 0.000 2.456 167 L HA -0.050 4.289 4.340 -0.001 0.000 0.224 167 L C 2.584 179.459 176.870 0.009 0.000 1.148 167 L CA 0.797 55.634 54.840 -0.005 0.000 0.825 167 L CB -0.362 41.699 42.059 0.004 0.000 0.937 167 L HN 0.696 nan 8.230 nan 0.000 0.450 168 R N 0.010 120.514 120.500 0.007 0.000 2.120 168 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 168 R C 0.594 176.908 176.300 0.024 0.000 1.123 168 R CA 1.058 57.166 56.100 0.014 0.000 0.975 168 R CB -0.122 30.185 30.300 0.012 0.000 0.866 168 R HN 0.335 nan 8.270 nan 0.000 0.446 169 D N -0.303 120.113 120.400 0.027 0.000 2.463 169 D HA 0.013 4.652 4.640 -0.001 0.000 0.224 169 D C 1.226 177.576 176.300 0.083 0.000 1.174 169 D CA -0.033 53.998 54.000 0.052 0.000 0.829 169 D CB 0.259 41.093 40.800 0.056 0.000 0.993 169 D HN 0.195 nan 8.370 nan 0.000 0.497 170 R N 0.976 121.515 120.500 0.064 0.000 2.096 170 R HA -0.159 4.181 4.340 -0.001 0.000 0.240 170 R C 1.787 178.162 176.300 0.126 0.000 1.139 170 R CA 1.261 57.416 56.100 0.092 0.000 0.952 170 R CB -0.312 30.023 30.300 0.058 0.000 0.854 170 R HN 0.102 nan 8.270 nan 0.000 0.436 171 I N 1.034 121.655 120.570 0.085 0.000 2.179 171 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 171 I C 2.800 178.977 176.117 0.100 0.000 1.088 171 I CA 1.638 62.981 61.300 0.071 0.000 1.357 171 I CB -0.350 37.670 38.000 0.033 0.000 1.051 171 I HN 0.291 nan 8.210 nan 0.000 0.409 172 K N 0.614 121.078 120.400 0.107 0.000 2.063 172 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 172 K C 2.263 178.942 176.600 0.132 0.000 1.048 172 K CA 1.731 58.092 56.287 0.123 0.000 0.928 172 K CB -0.225 32.340 32.500 0.108 0.000 0.713 172 K HN 0.132 nan 8.250 nan 0.000 0.442 173 F N 1.180 121.138 119.950 0.013 0.000 2.075 173 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 173 F C 1.869 177.641 175.800 -0.046 0.000 1.113 173 F CA 1.437 59.424 58.000 -0.023 0.000 1.218 173 F CB -0.432 38.536 39.000 -0.052 0.000 0.984 173 F HN -0.207 nan 8.300 nan 0.000 0.472 174 V N -0.146 119.754 119.914 -0.022 0.000 2.407 174 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 174 V C 2.296 178.322 176.094 -0.113 0.000 1.055 174 V CA 2.409 64.638 62.300 -0.118 0.000 1.049 174 V CB -1.069 30.768 31.823 0.023 0.000 0.662 174 V HN 0.523 nan 8.190 nan 0.000 0.455 175 H N 0.331 119.331 119.070 -0.116 0.000 2.343 175 H HA -0.085 4.470 4.556 -0.001 0.000 0.303 175 H C 2.321 177.572 175.328 -0.128 0.000 1.068 175 H CA 2.210 58.198 56.048 -0.100 0.000 1.359 175 H CB -0.192 29.535 29.762 -0.057 0.000 1.402 175 H HN 0.333 nan 8.280 nan 0.000 0.515 176 T N 0.988 115.405 114.554 -0.228 0.000 2.857 176 T HA -0.003 4.347 4.350 -0.001 0.000 0.266 176 T C 1.738 176.269 174.700 -0.283 0.000 1.048 176 T CA 1.303 63.245 62.100 -0.262 0.000 1.139 176 T CB 0.140 68.950 68.868 -0.097 0.000 0.874 176 T HN 0.216 nan 8.240 nan 0.000 0.455 177 I N -0.126 120.213 120.570 -0.384 0.000 2.900 177 I HA 0.167 4.337 4.170 -0.001 0.000 0.251 177 I C 1.937 177.830 176.117 -0.372 0.000 1.102 177 I CA 0.570 61.618 61.300 -0.419 0.000 1.457 177 I CB -0.919 36.635 38.000 -0.744 0.000 1.285 177 I HN 0.162 nan 8.210 nan 0.000 0.459 178 L N 1.076 122.005 121.223 -0.489 0.000 2.131 178 L HA -0.037 4.302 4.340 -0.001 0.000 0.206 178 L C 2.059 178.834 176.870 -0.158 0.000 1.087 178 L CA 1.545 56.206 54.840 -0.299 0.000 0.767 178 L CB -0.811 41.053 42.059 -0.324 0.000 0.917 178 L HN 0.277 nan 8.230 nan 0.000 0.441 179 S N -2.209 113.386 115.700 -0.175 0.000 2.561 179 S HA 0.154 4.623 4.470 -0.001 0.000 0.245 179 S C 0.585 175.075 174.600 -0.184 0.000 1.001 179 S CA -0.341 57.784 58.200 -0.126 0.000 1.002 179 S CB -0.657 62.501 63.200 -0.070 0.000 0.805 179 S HN 0.317 nan 8.310 nan 0.000 0.458 180 S N 2.694 118.273 115.700 -0.202 0.000 2.481 180 S HA 0.289 4.758 4.470 -0.001 0.000 0.282 180 S C 0.161 174.693 174.600 -0.112 0.000 1.243 180 S CA -0.355 57.707 58.200 -0.230 0.000 1.078 180 S CB -0.577 62.523 63.200 -0.167 0.000 0.916 180 S HN 0.592 nan 8.310 nan 0.000 0.495 181 H N 0.000 118.999 119.070 -0.119 0.000 2.539 181 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 181 H CA 0.000 55.987 56.048 -0.101 0.000 1.023 181 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 181 H HN 0.000 nan 8.280 nan 0.000 0.496