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 2wjn_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.520 177.584 -0.107 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 L N 1.017 122.164 121.223 -0.128 0.000 2.334 2 L HA 0.623 4.963 4.340 -0.001 0.000 0.276 2 L C 0.183 176.922 176.870 -0.218 0.000 1.014 2 L CA -0.420 54.311 54.840 -0.183 0.000 0.815 2 L CB 1.477 43.426 42.059 -0.182 0.000 1.268 2 L HN 0.320 nan 8.230 nan 0.000 0.428 3 L N 1.105 122.136 121.223 -0.320 0.000 2.482 3 L HA 0.074 4.414 4.340 -0.001 0.000 0.273 3 L C 1.626 178.232 176.870 -0.440 0.000 1.228 3 L CA 0.182 54.741 54.840 -0.468 0.000 0.827 3 L CB 0.560 42.106 42.059 -0.854 0.000 1.099 3 L HN 0.941 nan 8.230 nan 0.000 0.494 4 S N 1.319 116.809 115.700 -0.350 0.000 2.400 4 S HA -0.228 4.241 4.470 -0.001 0.000 0.232 4 S C 1.181 175.745 174.600 -0.061 0.000 1.025 4 S CA 1.450 59.563 58.200 -0.145 0.000 0.993 4 S CB -0.533 62.654 63.200 -0.021 0.000 0.808 4 S HN 0.663 nan 8.310 nan 0.000 0.478 5 F N 0.769 120.736 119.950 0.029 0.000 2.664 5 F HA 0.568 5.094 4.527 -0.001 0.000 0.303 5 F C 1.709 177.591 175.800 0.135 0.000 1.092 5 F CA -0.644 57.399 58.000 0.070 0.000 1.305 5 F CB -0.354 38.709 39.000 0.105 0.000 1.054 5 F HN 0.251 nan 8.300 nan 0.000 0.565 6 E N 1.417 121.573 120.200 -0.072 0.000 2.170 6 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 6 E C 2.310 178.942 176.600 0.054 0.000 0.981 6 E CA 0.366 56.776 56.400 0.017 0.000 0.830 6 E CB -0.024 29.533 29.700 -0.238 0.000 0.775 6 E HN 0.450 nan 8.360 nan 0.000 0.470 7 R N 1.440 121.917 120.500 -0.038 0.000 2.103 7 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 7 R C 2.426 178.689 176.300 -0.062 0.000 1.142 7 R CA 2.343 58.397 56.100 -0.075 0.000 0.960 7 R CB -0.238 30.019 30.300 -0.071 0.000 0.858 7 R HN 0.119 nan 8.270 nan 0.000 0.439 8 K N -1.047 119.301 120.400 -0.086 0.000 2.280 8 K HA -0.183 4.137 4.320 -0.001 0.000 0.202 8 K C 1.089 177.557 176.600 -0.221 0.000 1.047 8 K CA 1.550 57.724 56.287 -0.188 0.000 0.942 8 K CB -0.207 32.117 32.500 -0.295 0.000 0.739 8 K HN 0.339 nan 8.250 nan 0.000 0.457 9 Y N 1.243 121.548 120.300 0.008 0.000 2.517 9 Y HA 0.175 4.725 4.550 -0.001 0.000 0.281 9 Y C 0.899 176.812 175.900 0.021 0.000 1.125 9 Y CA -0.140 57.977 58.100 0.027 0.000 1.283 9 Y CB 0.258 38.748 38.460 0.049 0.000 1.042 9 Y HN -0.147 nan 8.280 nan 0.000 0.547 10 R N 1.983 122.512 120.500 0.049 0.000 4.576 10 R HA 0.139 4.479 4.340 -0.001 0.000 0.185 10 R C -0.390 176.004 176.300 0.157 0.000 1.837 10 R CA -0.130 55.914 56.100 -0.094 0.000 1.520 10 R CB -0.660 29.317 30.300 -0.539 0.000 1.403 10 R HN 0.084 nan 8.270 nan 0.000 0.831 11 V N -1.473 118.600 119.914 0.265 0.000 2.834 11 V HA 0.471 4.590 4.120 -0.001 0.000 0.313 11 V C 0.533 176.800 176.094 0.287 0.000 1.060 11 V CA -1.377 61.061 62.300 0.230 0.000 0.989 11 V CB 1.522 33.431 31.823 0.143 0.000 1.041 11 V HN 0.485 nan 8.190 nan 0.000 0.459 12 R N 1.715 122.344 120.500 0.214 0.000 2.694 12 R HA 0.707 5.046 4.340 -0.001 0.000 0.268 12 R C 0.311 176.681 176.300 0.117 0.000 1.061 12 R CA 0.347 56.551 56.100 0.173 0.000 1.133 12 R CB 0.199 30.584 30.300 0.141 0.000 1.020 12 R HN 2.084 nan 8.270 nan 0.000 0.475 13 G N -1.045 107.807 108.800 0.088 0.000 2.392 13 G HA2 0.336 4.295 3.960 -0.001 0.000 0.677 13 G HA3 0.336 4.295 3.960 -0.001 0.000 0.677 13 G C 0.347 175.259 174.900 0.020 0.000 1.334 13 G CA -0.190 44.946 45.100 0.060 0.000 0.961 13 G HN 1.453 nan 8.290 nan 0.000 0.616 14 G N -1.715 107.102 108.800 0.028 0.000 2.175 14 G HA2 0.147 4.106 3.960 -0.001 0.000 0.244 14 G HA3 0.147 4.106 3.960 -0.001 0.000 0.244 14 G C 1.093 175.995 174.900 0.004 0.000 0.982 14 G CA 1.469 46.571 45.100 0.003 0.000 0.641 14 G HN 2.737 nan 8.290 nan 0.000 0.527 15 T N -1.029 113.555 114.554 0.050 0.000 2.860 15 T HA 0.601 4.950 4.350 -0.001 0.000 0.299 15 T C 1.458 176.210 174.700 0.087 0.000 1.045 15 T CA 0.148 62.307 62.100 0.099 0.000 1.071 15 T CB 1.445 70.393 68.868 0.134 0.000 0.985 15 T HN 0.124 nan 8.240 nan 0.000 0.537 16 L N 1.068 122.371 121.223 0.133 0.000 2.253 16 L HA 0.463 4.802 4.340 -0.001 0.000 0.205 16 L C 0.901 177.818 176.870 0.078 0.000 1.078 16 L CA 0.910 55.828 54.840 0.130 0.000 0.805 16 L CB -0.726 41.472 42.059 0.231 0.000 0.963 16 L HN 0.846 nan 8.230 nan 0.000 0.459 17 I N -5.704 114.879 120.570 0.022 0.000 2.918 17 I HA 0.672 4.841 4.170 -0.001 0.000 0.301 17 I C 0.589 176.636 176.117 -0.116 0.000 1.312 17 I CA -0.250 60.973 61.300 -0.130 0.000 1.007 17 I CB 1.847 39.633 38.000 -0.356 0.000 1.281 17 I HN 0.114 nan 8.210 nan 0.000 0.440 18 G N 2.310 111.058 108.800 -0.085 0.000 2.279 18 G HA2 0.105 4.064 3.960 -0.001 0.000 0.223 18 G HA3 0.105 4.064 3.960 -0.001 0.000 0.223 18 G C 1.025 175.928 174.900 0.004 0.000 1.015 18 G CA 0.312 45.428 45.100 0.026 0.000 0.621 18 G HN 2.492 nan 8.290 nan 0.000 0.506 19 G N 0.533 109.345 108.800 0.020 0.000 2.547 19 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.271 19 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.271 19 G C 0.473 175.391 174.900 0.031 0.000 1.209 19 G CA 1.003 46.114 45.100 0.018 0.000 0.959 19 G HN 0.866 nan 8.290 nan 0.000 0.563 20 D N 0.071 120.479 120.400 0.014 0.000 2.310 20 D HA 0.034 4.673 4.640 -0.001 0.000 0.212 20 D C 2.447 178.744 176.300 -0.005 0.000 0.965 20 D CA 0.987 55.004 54.000 0.030 0.000 0.879 20 D CB -0.106 40.706 40.800 0.020 0.000 0.921 20 D HN 0.368 nan 8.370 nan 0.000 0.510 21 L N -0.433 120.709 121.223 -0.135 0.000 2.013 21 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 21 L C 1.085 177.742 176.870 -0.355 0.000 1.073 21 L CA 1.806 56.419 54.840 -0.378 0.000 0.753 21 L CB -0.363 41.259 42.059 -0.728 0.000 0.890 21 L HN -0.060 nan 8.230 nan 0.000 0.432 22 F N -1.577 118.415 119.950 0.070 0.000 2.654 22 F HA 0.288 4.814 4.527 -0.001 0.000 0.303 22 F C 0.468 176.030 175.800 -0.396 0.000 1.099 22 F CA -1.029 56.903 58.000 -0.114 0.000 1.270 22 F CB -0.329 38.521 39.000 -0.250 0.000 1.024 22 F HN -0.016 nan 8.300 nan 0.000 0.548 23 D N 2.195 122.637 120.400 0.070 0.000 2.517 23 D HA 0.250 4.889 4.640 -0.001 0.000 0.220 23 D C -0.569 175.817 176.300 0.143 0.000 1.158 23 D CA 0.178 54.221 54.000 0.072 0.000 0.992 23 D CB -0.402 40.502 40.800 0.174 0.000 1.058 23 D HN 0.156 nan 8.370 nan 0.000 0.516 24 F N -0.279 119.544 119.950 -0.210 0.000 2.773 24 F HA 0.611 5.137 4.527 -0.001 0.000 0.314 24 F C -1.536 174.119 175.800 -0.241 0.000 1.160 24 F CA -1.515 56.445 58.000 -0.066 0.000 0.920 24 F CB 0.951 39.994 39.000 0.073 0.000 1.323 24 F HN -0.109 nan 8.300 nan 0.000 0.457 25 W N 1.265 122.771 121.300 0.343 0.000 2.627 25 W HA 0.699 5.358 4.660 -0.001 0.000 0.339 25 W C -1.376 175.324 176.519 0.302 0.000 1.058 25 W CA -1.219 56.264 57.345 0.230 0.000 1.223 25 W CB 2.222 31.814 29.460 0.219 0.000 1.389 25 W HN 0.334 nan 8.180 nan 0.000 0.541 26 V N 2.959 123.133 119.914 0.434 0.000 2.304 26 V HA 0.469 4.589 4.120 -0.001 0.000 0.278 26 V C 0.780 177.084 176.094 0.349 0.000 1.018 26 V CA 0.419 62.935 62.300 0.360 0.000 0.814 26 V CB 0.478 32.471 31.823 0.283 0.000 1.021 26 V HN 0.961 nan 8.190 nan 0.000 0.440 27 G N 7.648 116.598 108.800 0.251 0.000 2.583 27 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.292 27 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.292 27 G C -0.839 174.127 174.900 0.110 0.000 1.203 27 G CA 0.408 45.598 45.100 0.150 0.000 0.987 27 G HN 0.584 nan 8.290 nan 0.000 0.554 28 P HA 0.126 nan 4.420 nan 0.000 0.236 28 P C 0.024 177.354 177.300 0.049 0.000 1.177 28 P CA 0.790 63.827 63.100 -0.105 0.000 0.773 28 P CB 0.057 31.582 31.700 -0.293 0.000 0.878 29 Y N 0.268 120.729 120.300 0.268 0.000 2.359 29 Y HA 0.262 4.812 4.550 -0.001 0.000 0.334 29 Y C 0.990 177.024 175.900 0.223 0.000 1.058 29 Y CA -1.079 57.151 58.100 0.217 0.000 1.244 29 Y CB -0.264 38.257 38.460 0.100 0.000 1.187 29 Y HN -0.162 nan 8.280 nan 0.000 0.510 30 F N 3.526 123.535 119.950 0.098 0.000 2.518 30 F HA 0.251 4.777 4.527 -0.001 0.000 0.359 30 F C 0.309 175.914 175.800 -0.325 0.000 1.118 30 F CA -0.234 57.512 58.000 -0.424 0.000 1.287 30 F CB 0.553 39.271 39.000 -0.470 0.000 1.132 30 F HN 0.342 nan 8.300 nan 0.000 0.587 31 V N 4.026 123.004 119.914 -1.561 0.000 2.943 31 V HA 0.517 4.636 4.120 -0.001 0.000 0.211 31 V C 1.150 176.436 176.094 -1.348 0.000 1.187 31 V CA 0.431 62.000 62.300 -1.220 0.000 1.278 31 V CB -1.125 29.936 31.823 -1.270 0.000 1.008 31 V HN 1.272 nan 8.190 nan 0.000 0.509 32 G N -0.661 107.325 108.800 -1.356 0.000 2.846 32 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.660 32 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.660 32 G C 0.042 174.692 174.900 -0.415 0.000 1.464 32 G CA 0.339 45.086 45.100 -0.588 0.000 0.891 32 G HN 0.531 nan 8.290 nan 0.000 0.552 33 F N 0.200 119.912 119.950 -0.398 0.000 2.126 33 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 33 F C 2.367 177.740 175.800 -0.713 0.000 1.096 33 F CA 2.724 60.296 58.000 -0.713 0.000 1.255 33 F CB -0.180 38.388 39.000 -0.720 0.000 0.997 33 F HN 0.326 nan 8.300 nan 0.000 0.479 34 F N 0.033 119.945 119.950 -0.063 0.000 2.615 34 F HA 0.172 4.699 4.527 -0.001 0.000 0.297 34 F C 2.508 178.208 175.800 -0.167 0.000 1.124 34 F CA 0.715 58.675 58.000 -0.067 0.000 1.451 34 F CB -1.366 37.674 39.000 0.066 0.000 1.103 34 F HN -0.001 nan 8.300 nan 0.000 0.569 35 G N 0.289 108.987 108.800 -0.171 0.000 2.421 35 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 35 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 35 G C 1.823 176.551 174.900 -0.288 0.000 1.171 35 G CA 1.210 46.162 45.100 -0.245 0.000 0.775 35 G HN 0.217 nan 8.290 nan 0.000 0.543 36 V N 1.945 121.548 119.914 -0.517 0.000 2.295 36 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 36 V C 3.278 179.115 176.094 -0.428 0.000 1.049 36 V CA 2.455 64.416 62.300 -0.565 0.000 1.024 36 V CB -0.689 30.544 31.823 -0.982 0.000 0.648 36 V HN 0.620 nan 8.190 nan 0.000 0.447 37 S N 0.944 116.359 115.700 -0.475 0.000 2.406 37 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 37 S C 2.081 176.756 174.600 0.124 0.000 1.020 37 S CA 1.186 59.232 58.200 -0.257 0.000 0.965 37 S CB -0.416 62.670 63.200 -0.189 0.000 0.798 37 S HN 0.558 nan 8.310 nan 0.000 0.488 38 A N 2.173 125.094 122.820 0.169 0.000 1.898 38 A HA 0.087 4.406 4.320 -0.001 0.000 0.216 38 A C 2.203 179.899 177.584 0.187 0.000 1.181 38 A CA 1.413 53.624 52.037 0.291 0.000 0.620 38 A CB -0.681 18.535 19.000 0.360 0.000 0.819 38 A HN 0.503 nan 8.150 nan 0.000 0.442 39 I N -1.187 119.424 120.570 0.068 0.000 2.226 39 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 39 I C 2.303 178.441 176.117 0.036 0.000 1.100 39 I CA 1.057 62.371 61.300 0.024 0.000 1.374 39 I CB -1.588 36.377 38.000 -0.057 0.000 1.057 39 I HN 0.482 nan 8.210 nan 0.000 0.413 40 F N 1.602 121.452 119.950 -0.167 0.000 2.065 40 F HA -0.311 4.215 4.527 -0.001 0.000 0.298 40 F C 2.342 178.031 175.800 -0.185 0.000 1.112 40 F CA 1.872 59.728 58.000 -0.240 0.000 1.212 40 F CB -0.565 38.160 39.000 -0.459 0.000 0.975 40 F HN -0.062 nan 8.300 nan 0.000 0.476 41 F N 0.449 120.386 119.950 -0.022 0.000 2.206 41 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 41 F C 2.231 177.904 175.800 -0.211 0.000 1.090 41 F CA 1.276 59.177 58.000 -0.165 0.000 1.323 41 F CB -0.860 38.110 39.000 -0.050 0.000 1.028 41 F HN -0.035 nan 8.300 nan 0.000 0.492 42 I N -1.207 119.392 120.570 0.049 0.000 2.179 42 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 42 I C 2.383 178.457 176.117 -0.072 0.000 1.088 42 I CA 1.337 62.614 61.300 -0.039 0.000 1.357 42 I CB -0.560 37.429 38.000 -0.018 0.000 1.051 42 I HN 0.054 nan 8.210 nan 0.000 0.409 43 F N 1.142 120.977 119.950 -0.190 0.000 2.102 43 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 43 F C 2.201 177.856 175.800 -0.242 0.000 1.105 43 F CA 1.488 59.366 58.000 -0.204 0.000 1.239 43 F CB -0.274 38.601 39.000 -0.209 0.000 0.991 43 F HN -0.071 nan 8.300 nan 0.000 0.474 44 L N 0.835 121.858 121.223 -0.333 0.000 2.012 44 L HA -0.022 4.317 4.340 -0.001 0.000 0.210 44 L C 2.547 179.221 176.870 -0.326 0.000 1.073 44 L CA 2.243 56.844 54.840 -0.399 0.000 0.748 44 L CB -1.785 39.991 42.059 -0.471 0.000 0.891 44 L HN 0.271 nan 8.230 nan 0.000 0.431 45 G N -1.339 107.305 108.800 -0.261 0.000 2.433 45 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 45 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 45 G C 1.586 176.333 174.900 -0.255 0.000 1.186 45 G CA 1.108 46.063 45.100 -0.242 0.000 0.779 45 G HN 0.326 nan 8.290 nan 0.000 0.543 46 V N 1.020 120.774 119.914 -0.267 0.000 2.515 46 V HA -0.147 3.972 4.120 -0.001 0.000 0.250 46 V C 3.088 179.011 176.094 -0.284 0.000 1.058 46 V CA 2.072 64.225 62.300 -0.245 0.000 1.064 46 V CB -0.245 31.454 31.823 -0.207 0.000 0.675 46 V HN 0.345 nan 8.190 nan 0.000 0.461 47 S N 0.057 115.510 115.700 -0.412 0.000 2.383 47 S HA -0.060 4.409 4.470 -0.001 0.000 0.227 47 S C 1.880 176.327 174.600 -0.255 0.000 1.026 47 S CA 1.290 59.249 58.200 -0.402 0.000 0.981 47 S CB -0.257 62.578 63.200 -0.608 0.000 0.818 47 S HN 0.475 nan 8.310 nan 0.000 0.472 48 L N 0.896 121.987 121.223 -0.221 0.000 2.093 48 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 48 L C 2.140 178.858 176.870 -0.253 0.000 1.085 48 L CA 0.959 55.708 54.840 -0.151 0.000 0.755 48 L CB -0.525 41.509 42.059 -0.042 0.000 0.904 48 L HN 0.286 nan 8.230 nan 0.000 0.435 49 I N -0.211 120.230 120.570 -0.215 0.000 2.179 49 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 49 I C 2.629 178.632 176.117 -0.190 0.000 1.088 49 I CA 1.491 62.672 61.300 -0.198 0.000 1.357 49 I CB -0.880 37.029 38.000 -0.153 0.000 1.051 49 I HN 0.284 nan 8.210 nan 0.000 0.409 50 G N -0.316 108.401 108.800 -0.139 0.000 2.459 50 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.217 50 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.217 50 G C 1.849 176.703 174.900 -0.076 0.000 1.183 50 G CA 1.434 46.513 45.100 -0.035 0.000 0.776 50 G HN 0.485 nan 8.290 nan 0.000 0.552 51 Y N 0.065 120.258 120.300 -0.177 0.000 2.145 51 Y HA 0.176 4.726 4.550 -0.001 0.000 0.286 51 Y C 3.189 178.831 175.900 -0.431 0.000 1.145 51 Y CA 1.850 59.823 58.100 -0.212 0.000 1.148 51 Y CB -1.197 37.170 38.460 -0.155 0.000 0.981 51 Y HN 0.509 nan 8.280 nan 0.000 0.507 52 A N 0.594 122.937 122.820 -0.795 0.000 1.883 52 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 52 A C 2.674 179.963 177.584 -0.493 0.000 1.186 52 A CA 2.411 53.861 52.037 -0.977 0.000 0.624 52 A CB -1.322 17.069 19.000 -1.014 0.000 0.822 52 A HN 1.409 nan 8.150 nan 0.000 0.444 53 A N 0.169 122.739 122.820 -0.418 0.000 2.019 53 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 53 A C 2.409 179.541 177.584 -0.753 0.000 1.164 53 A CA 2.118 53.845 52.037 -0.517 0.000 0.644 53 A CB -0.827 17.880 19.000 -0.489 0.000 0.805 53 A HN 1.034 nan 8.150 nan 0.000 0.449 54 S N -1.054 114.365 115.700 -0.469 0.000 2.489 54 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 54 S C 1.459 175.946 174.600 -0.189 0.000 0.995 54 S CA 0.887 58.941 58.200 -0.243 0.000 0.934 54 S CB -0.159 63.137 63.200 0.160 0.000 0.771 54 S HN 0.543 nan 8.310 nan 0.000 0.522 55 Q N 1.117 120.794 119.800 -0.206 0.000 2.425 55 Q HA 0.345 4.684 4.340 -0.001 0.000 0.204 55 Q C 1.091 177.008 176.000 -0.138 0.000 0.933 55 Q CA 0.542 56.275 55.803 -0.116 0.000 0.939 55 Q CB -0.166 28.539 28.738 -0.055 0.000 1.044 55 Q HN 0.642 nan 8.270 nan 0.000 0.513 56 G N 1.609 110.266 108.800 -0.238 0.000 2.532 56 G HA2 0.328 4.288 3.960 -0.001 0.000 0.291 56 G HA3 0.328 4.288 3.960 -0.001 0.000 0.291 56 G C -1.558 173.216 174.900 -0.210 0.000 1.349 56 G CA -0.795 44.180 45.100 -0.208 0.000 1.038 56 G HN 0.006 nan 8.290 nan 0.000 0.518 57 P HA 0.125 nan 4.420 nan 0.000 0.231 57 P C 0.417 177.647 177.300 -0.117 0.000 1.168 57 P CA 0.859 63.896 63.100 -0.104 0.000 0.779 57 P CB 0.650 32.315 31.700 -0.059 0.000 0.844 58 T N -1.872 112.562 114.554 -0.200 0.000 2.923 58 T HA 0.403 4.752 4.350 -0.001 0.000 0.311 58 T C -1.379 173.165 174.700 -0.260 0.000 1.183 58 T CA -0.480 61.542 62.100 -0.131 0.000 1.020 58 T CB 0.611 69.459 68.868 -0.033 0.000 1.165 58 T HN -0.113 nan 8.240 nan 0.000 0.482 59 W N 1.512 122.813 121.300 0.001 0.000 3.220 59 W HA 0.298 4.957 4.660 -0.001 0.000 0.328 59 W C 0.864 177.377 176.519 -0.011 0.000 1.205 59 W CA -0.563 56.774 57.345 -0.013 0.000 1.773 59 W CB 0.606 30.056 29.460 -0.018 0.000 1.086 59 W HN 0.597 nan 8.180 nan 0.000 0.622 60 D N 2.469 122.986 120.400 0.195 0.000 2.434 60 D HA -0.046 4.593 4.640 -0.001 0.000 0.252 60 D C -1.040 175.309 176.300 0.082 0.000 1.185 60 D CA -0.851 53.234 54.000 0.143 0.000 0.886 60 D CB 1.638 42.532 40.800 0.156 0.000 1.148 60 D HN -0.028 nan 8.370 nan 0.000 0.483 61 P HA -0.164 nan 4.420 nan 0.000 0.216 61 P C 1.421 178.621 177.300 -0.166 0.000 1.150 61 P CA 0.945 63.961 63.100 -0.141 0.000 0.837 61 P CB -0.047 31.466 31.700 -0.312 0.000 0.786 62 F N 0.457 120.451 119.950 0.074 0.000 2.234 62 F HA -0.011 4.515 4.527 -0.001 0.000 0.299 62 F C 2.595 178.437 175.800 0.071 0.000 1.087 62 F CA 1.333 59.377 58.000 0.074 0.000 1.340 62 F CB -1.211 37.828 39.000 0.066 0.000 1.031 62 F HN -0.022 nan 8.300 nan 0.000 0.500 63 A N -0.403 122.543 122.820 0.210 0.000 2.085 63 A HA 0.235 4.554 4.320 -0.001 0.000 0.208 63 A C 1.081 178.708 177.584 0.072 0.000 1.191 63 A CA -0.247 51.873 52.037 0.138 0.000 0.799 63 A CB -0.600 18.470 19.000 0.115 0.000 0.877 63 A HN 0.120 nan 8.150 nan 0.000 0.473 64 I N 0.994 121.584 120.570 0.035 0.000 2.948 64 I HA 0.044 4.213 4.170 -0.001 0.000 0.303 64 I C 0.462 176.593 176.117 0.023 0.000 1.224 64 I CA 0.741 62.028 61.300 -0.022 0.000 1.442 64 I CB 0.489 38.459 38.000 -0.050 0.000 1.328 64 I HN 0.188 nan 8.210 nan 0.000 0.578 65 S N 6.702 122.403 115.700 0.001 0.000 2.626 65 S HA 0.549 5.018 4.470 -0.001 0.000 0.275 65 S C -0.868 173.751 174.600 0.032 0.000 1.175 65 S CA -0.627 57.603 58.200 0.050 0.000 0.982 65 S CB 0.718 63.954 63.200 0.061 0.000 1.093 65 S HN 0.414 nan 8.310 nan 0.000 0.472 66 I N 4.455 125.076 120.570 0.085 0.000 2.354 66 I HA 0.426 4.595 4.170 -0.001 0.000 0.286 66 I C -0.577 175.627 176.117 0.144 0.000 1.007 66 I CA -0.647 60.718 61.300 0.109 0.000 1.167 66 I CB 1.542 39.627 38.000 0.141 0.000 1.320 66 I HN 0.469 nan 8.210 nan 0.000 0.458 67 N N 8.022 126.758 118.700 0.060 0.000 2.384 67 N HA 0.539 5.278 4.740 -0.001 0.000 0.301 67 N C -2.503 172.833 175.510 -0.289 0.000 1.133 67 N CA -1.397 51.588 53.050 -0.109 0.000 0.853 67 N CB 1.381 39.815 38.487 -0.088 0.000 1.241 67 N HN 0.256 nan 8.380 nan 0.000 0.502 68 P HA 0.333 nan 4.420 nan 0.000 0.279 68 P C -2.652 174.372 177.300 -0.459 0.000 1.282 68 P CA -0.985 61.474 63.100 -1.068 0.000 0.788 68 P CB -0.251 30.369 31.700 -1.800 0.000 1.139 69 P HA 0.160 nan 4.420 nan 0.000 0.274 69 P C -0.335 176.922 177.300 -0.072 0.000 1.246 69 P CA -0.058 62.953 63.100 -0.148 0.000 0.795 69 P CB -0.019 31.617 31.700 -0.106 0.000 1.006 70 D N 0.280 120.723 120.400 0.071 0.000 2.478 70 D HA -0.051 4.589 4.640 -0.001 0.000 0.234 70 D C 1.671 177.974 176.300 0.005 0.000 1.154 70 D CA 0.246 54.272 54.000 0.043 0.000 0.874 70 D CB 0.401 41.252 40.800 0.085 0.000 1.198 70 D HN 0.289 nan 8.370 nan 0.000 0.455 71 L N 1.804 122.958 121.223 -0.115 0.000 2.129 71 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 71 L C 2.355 179.165 176.870 -0.101 0.000 1.087 71 L CA 1.434 56.173 54.840 -0.169 0.000 0.757 71 L CB -0.608 41.322 42.059 -0.215 0.000 0.896 71 L HN 0.527 nan 8.230 nan 0.000 0.434 72 K N -0.515 119.815 120.400 -0.117 0.000 2.360 72 K HA -0.206 4.114 4.320 -0.001 0.000 0.201 72 K C 1.601 178.058 176.600 -0.238 0.000 1.046 72 K CA 1.427 57.601 56.287 -0.188 0.000 0.945 72 K CB -0.401 31.947 32.500 -0.254 0.000 0.750 72 K HN 0.250 nan 8.250 nan 0.000 0.464 73 Y N 1.598 121.870 120.300 -0.046 0.000 2.561 73 Y HA 0.054 4.603 4.550 -0.001 0.000 0.291 73 Y C 1.820 177.717 175.900 -0.005 0.000 1.141 73 Y CA 0.723 58.816 58.100 -0.013 0.000 1.303 73 Y CB -0.135 38.331 38.460 0.010 0.000 1.015 73 Y HN 0.442 nan 8.280 nan 0.000 0.547 74 G N 0.595 109.429 108.800 0.057 0.000 2.583 74 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.292 74 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.292 74 G C 0.564 175.424 174.900 -0.067 0.000 1.203 74 G CA 0.456 45.541 45.100 -0.024 0.000 0.987 74 G HN 0.245 nan 8.290 nan 0.000 0.554 75 L N 2.483 123.640 121.223 -0.110 0.000 2.667 75 L HA 0.428 4.767 4.340 -0.001 0.000 0.232 75 L C 1.913 178.979 176.870 0.325 0.000 1.138 75 L CA 0.259 54.980 54.840 -0.197 0.000 0.921 75 L CB -0.297 41.586 42.059 -0.293 0.000 1.180 75 L HN 0.717 nan 8.230 nan 0.000 0.487 76 G N 0.045 108.999 108.800 0.257 0.000 2.616 76 G HA2 0.501 4.460 3.960 -0.001 0.000 0.268 76 G HA3 0.501 4.460 3.960 -0.001 0.000 0.268 76 G C -0.045 175.008 174.900 0.254 0.000 1.213 76 G CA -0.114 45.133 45.100 0.245 0.000 0.926 76 G HN 0.200 nan 8.290 nan 0.000 0.523 77 A N -0.753 122.154 122.820 0.144 0.000 2.462 77 A HA 0.623 4.942 4.320 -0.001 0.000 0.243 77 A C 0.653 178.216 177.584 -0.035 0.000 1.076 77 A CA 0.550 52.613 52.037 0.042 0.000 0.773 77 A CB 0.163 19.168 19.000 0.009 0.000 1.010 77 A HN 1.708 nan 8.150 nan 0.000 0.493 78 A N 3.182 125.887 122.820 -0.192 0.000 2.322 78 A HA 0.879 5.198 4.320 -0.001 0.000 0.327 78 A C -2.688 174.674 177.584 -0.371 0.000 1.134 78 A CA -1.899 49.816 52.037 -0.538 0.000 0.831 78 A CB 0.480 19.068 19.000 -0.687 0.000 1.288 78 A HN 0.646 nan 8.150 nan 0.000 0.472 79 P HA 0.159 nan 4.420 nan 0.000 0.272 79 P C 0.769 177.915 177.300 -0.256 0.000 1.223 79 P CA -0.444 62.516 63.100 -0.234 0.000 0.784 79 P CB 0.510 32.120 31.700 -0.150 0.000 0.923 80 L N 2.251 123.299 121.223 -0.291 0.000 2.042 80 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 80 L C 2.139 178.798 176.870 -0.352 0.000 1.076 80 L CA 1.772 56.304 54.840 -0.513 0.000 0.749 80 L CB -1.182 40.460 42.059 -0.694 0.000 0.893 80 L HN 0.373 nan 8.230 nan 0.000 0.432 81 L N -0.853 120.294 121.223 -0.128 0.000 2.217 81 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 81 L C 0.938 177.829 176.870 0.034 0.000 1.107 81 L CA 0.616 55.496 54.840 0.066 0.000 0.783 81 L CB -0.301 41.793 42.059 0.058 0.000 0.919 81 L HN 0.264 nan 8.230 nan 0.000 0.442 82 E N 0.027 120.193 120.200 -0.058 0.000 2.542 82 E HA 0.287 4.637 4.350 -0.001 0.000 0.224 82 E C 0.954 177.461 176.600 -0.156 0.000 1.110 82 E CA 0.511 56.863 56.400 -0.080 0.000 1.350 82 E CB 0.736 30.389 29.700 -0.079 0.000 1.302 82 E HN 0.371 nan 8.360 nan 0.000 0.435 83 G N 0.018 108.764 108.800 -0.091 0.000 2.480 83 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.193 83 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.193 83 G C 1.172 176.067 174.900 -0.009 0.000 1.004 83 G CA -0.097 44.956 45.100 -0.079 0.000 0.696 83 G HN 0.438 nan 8.290 nan 0.000 0.478 84 G N 0.583 109.312 108.800 -0.118 0.000 2.408 84 G HA2 0.097 4.057 3.960 -0.001 0.000 0.217 84 G HA3 0.097 4.057 3.960 -0.001 0.000 0.217 84 G C 1.515 176.350 174.900 -0.108 0.000 1.150 84 G CA 1.555 46.561 45.100 -0.156 0.000 0.776 84 G HN 0.358 nan 8.290 nan 0.000 0.542 85 F N -0.450 119.493 119.950 -0.011 0.000 2.095 85 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 85 F C 2.360 178.170 175.800 0.017 0.000 1.104 85 F CA 0.970 58.962 58.000 -0.013 0.000 1.232 85 F CB -0.774 38.221 39.000 -0.010 0.000 0.987 85 F HN 0.325 nan 8.300 nan 0.000 0.475 86 W N 1.269 122.624 121.300 0.093 0.000 2.321 86 W HA -0.264 4.395 4.660 -0.001 0.000 0.306 86 W C 2.391 178.878 176.519 -0.054 0.000 1.217 86 W CA 2.171 59.520 57.345 0.007 0.000 1.257 86 W CB -0.453 28.923 29.460 -0.140 0.000 1.145 86 W HN 0.088 nan 8.180 nan 0.000 0.509 87 Q N -0.293 119.576 119.800 0.115 0.000 2.046 87 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 87 Q C 2.493 178.311 176.000 -0.304 0.000 0.975 87 Q CA 1.773 57.478 55.803 -0.165 0.000 0.836 87 Q CB -0.761 27.915 28.738 -0.104 0.000 0.896 87 Q HN 0.377 nan 8.270 nan 0.000 0.428 88 A N 0.889 123.607 122.820 -0.169 0.000 1.902 88 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 88 A C 2.034 179.506 177.584 -0.187 0.000 1.181 88 A CA 1.197 53.147 52.037 -0.146 0.000 0.623 88 A CB -0.621 18.337 19.000 -0.071 0.000 0.818 88 A HN 0.309 nan 8.150 nan 0.000 0.443 89 I N -0.462 119.988 120.570 -0.200 0.000 2.315 89 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 89 I C 2.480 178.348 176.117 -0.416 0.000 1.117 89 I CA 1.568 62.704 61.300 -0.273 0.000 1.404 89 I CB -0.539 37.333 38.000 -0.213 0.000 1.071 89 I HN 0.233 nan 8.210 nan 0.000 0.419 90 T N 0.451 114.695 114.554 -0.517 0.000 2.746 90 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 90 T C 2.045 176.506 174.700 -0.398 0.000 1.039 90 T CA 1.290 63.077 62.100 -0.523 0.000 1.142 90 T CB -0.304 68.014 68.868 -0.917 0.000 0.866 90 T HN 0.108 nan 8.240 nan 0.000 0.444 91 V N 0.930 120.624 119.914 -0.366 0.000 2.295 91 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 91 V C 2.854 178.742 176.094 -0.344 0.000 1.049 91 V CA 1.428 63.553 62.300 -0.291 0.000 1.024 91 V CB -0.796 30.911 31.823 -0.194 0.000 0.648 91 V HN 0.607 nan 8.190 nan 0.000 0.447 92 C N 0.101 119.232 119.300 -0.283 0.000 2.413 92 C HA -0.111 4.349 4.460 -0.001 0.000 0.276 92 C C 3.087 177.763 174.990 -0.524 0.000 1.248 92 C CA 0.792 59.662 59.018 -0.246 0.000 1.742 92 C CB -1.374 26.271 27.740 -0.157 0.000 2.017 92 C HN 0.644 nan 8.230 nan 0.000 0.481 93 A N 0.491 122.916 122.820 -0.657 0.000 1.858 93 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 93 A C 2.098 178.815 177.584 -1.445 0.000 1.190 93 A CA 1.637 52.993 52.037 -1.136 0.000 0.617 93 A CB -0.721 17.624 19.000 -1.093 0.000 0.827 93 A HN 0.590 nan 8.150 nan 0.000 0.443 94 L N -0.523 120.182 121.223 -0.864 0.000 2.012 94 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 94 L C 2.865 179.390 176.870 -0.575 0.000 1.073 94 L CA 1.261 55.764 54.840 -0.561 0.000 0.748 94 L CB -0.929 40.972 42.059 -0.263 0.000 0.891 94 L HN 0.504 nan 8.230 nan 0.000 0.431 95 G N -0.534 107.755 108.800 -0.852 0.000 2.469 95 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 95 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 95 G C 1.735 176.185 174.900 -0.751 0.000 1.150 95 G CA 0.957 45.235 45.100 -1.370 0.000 0.763 95 G HN 0.499 nan 8.290 nan 0.000 0.561 96 A N 0.424 122.902 122.820 -0.570 0.000 1.873 96 A HA 0.197 4.516 4.320 -0.001 0.000 0.215 96 A C 2.161 179.796 177.584 0.085 0.000 1.186 96 A CA 1.473 53.432 52.037 -0.130 0.000 0.616 96 A CB -0.468 18.400 19.000 -0.219 0.000 0.823 96 A HN 0.242 nan 8.150 nan 0.000 0.442 97 F N 0.205 120.108 119.950 -0.078 0.000 2.102 97 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 97 F C 2.166 178.045 175.800 0.131 0.000 1.105 97 F CA 0.500 58.518 58.000 0.031 0.000 1.239 97 F CB -1.156 37.728 39.000 -0.192 0.000 0.991 97 F HN 0.107 nan 8.300 nan 0.000 0.474 98 I N -0.640 120.033 120.570 0.171 0.000 2.202 98 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 98 I C 2.450 178.641 176.117 0.123 0.000 1.091 98 I CA 1.266 62.627 61.300 0.102 0.000 1.368 98 I CB -0.743 37.266 38.000 0.015 0.000 1.058 98 I HN 0.002 nan 8.210 nan 0.000 0.410 99 S N 0.016 115.830 115.700 0.189 0.000 2.374 99 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 99 S C 1.684 176.453 174.600 0.282 0.000 1.037 99 S CA 1.451 59.822 58.200 0.286 0.000 1.024 99 S CB -0.496 62.944 63.200 0.401 0.000 0.861 99 S HN 0.554 nan 8.310 nan 0.000 0.456 100 W N 1.713 123.120 121.300 0.178 0.000 2.355 100 W HA -0.113 4.547 4.660 -0.001 0.000 0.309 100 W C 2.319 178.937 176.519 0.164 0.000 1.206 100 W CA 1.334 58.786 57.345 0.178 0.000 1.284 100 W CB -0.359 29.254 29.460 0.254 0.000 1.145 100 W HN 0.272 nan 8.180 nan 0.000 0.502 101 M N 0.772 120.646 119.600 0.456 0.000 2.065 101 M HA -0.241 4.238 4.480 -0.001 0.000 0.259 101 M C 2.120 178.400 176.300 -0.033 0.000 1.069 101 M CA 1.806 57.286 55.300 0.301 0.000 1.110 101 M CB -1.271 31.500 32.600 0.286 0.000 1.328 101 M HN 0.047 nan 8.290 nan 0.000 0.405 102 L N -0.756 120.341 121.223 -0.209 0.000 2.141 102 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 102 L C 2.668 179.319 176.870 -0.364 0.000 1.094 102 L CA 1.090 55.623 54.840 -0.513 0.000 0.763 102 L CB -0.731 40.596 42.059 -1.221 0.000 0.908 102 L HN 0.375 nan 8.230 nan 0.000 0.437 103 R N 0.728 121.124 120.500 -0.174 0.000 2.081 103 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 103 R C 2.060 178.266 176.300 -0.156 0.000 1.131 103 R CA 1.560 57.633 56.100 -0.046 0.000 0.960 103 R CB -0.095 30.137 30.300 -0.115 0.000 0.856 103 R HN 0.383 nan 8.270 nan 0.000 0.436 104 E N -0.126 119.923 120.200 -0.252 0.000 2.118 104 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 104 E C 1.978 178.432 176.600 -0.244 0.000 0.992 104 E CA 1.531 57.794 56.400 -0.229 0.000 0.804 104 E CB 0.040 29.631 29.700 -0.181 0.000 0.741 104 E HN 0.195 nan 8.360 nan 0.000 0.458 105 V N 1.742 121.464 119.914 -0.320 0.000 2.295 105 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 105 V C 2.092 177.872 176.094 -0.522 0.000 1.049 105 V CA 1.957 63.905 62.300 -0.586 0.000 1.024 105 V CB -0.539 30.852 31.823 -0.721 0.000 0.648 105 V HN 0.259 nan 8.190 nan 0.000 0.447 106 E N -0.052 119.974 120.200 -0.291 0.000 2.085 106 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 106 E C 2.196 178.616 176.600 -0.300 0.000 0.994 106 E CA 1.711 57.996 56.400 -0.192 0.000 0.801 106 E CB -0.269 29.462 29.700 0.051 0.000 0.743 106 E HN 0.566 nan 8.360 nan 0.000 0.453 107 I N 1.003 121.390 120.570 -0.305 0.000 2.226 107 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 107 I C 2.487 178.485 176.117 -0.199 0.000 1.100 107 I CA 0.786 61.890 61.300 -0.326 0.000 1.374 107 I CB -0.191 37.681 38.000 -0.213 0.000 1.057 107 I HN -0.009 nan 8.210 nan 0.000 0.413 108 S N 0.494 116.087 115.700 -0.177 0.000 2.370 108 S HA -0.205 4.264 4.470 -0.001 0.000 0.226 108 S C 2.061 176.658 174.600 -0.006 0.000 1.033 108 S CA 1.424 59.579 58.200 -0.076 0.000 1.011 108 S CB -0.287 62.853 63.200 -0.100 0.000 0.852 108 S HN 0.372 nan 8.310 nan 0.000 0.457 109 R N 1.078 121.529 120.500 -0.081 0.000 2.075 109 R HA -0.004 4.335 4.340 -0.001 0.000 0.232 109 R C 2.450 178.771 176.300 0.035 0.000 1.126 109 R CA 1.232 57.364 56.100 0.054 0.000 0.963 109 R CB -0.224 30.083 30.300 0.011 0.000 0.858 109 R HN 0.300 nan 8.270 nan 0.000 0.435 110 K N 0.976 121.344 120.400 -0.053 0.000 2.103 110 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 110 K C 1.604 178.233 176.600 0.049 0.000 1.048 110 K CA 1.220 57.489 56.287 -0.029 0.000 0.930 110 K CB 0.029 32.437 32.500 -0.153 0.000 0.716 110 K HN 0.162 nan 8.250 nan 0.000 0.444 111 L N -0.229 121.015 121.223 0.035 0.000 2.591 111 L HA 0.128 4.467 4.340 -0.001 0.000 0.228 111 L C 0.937 177.864 176.870 0.096 0.000 1.133 111 L CA 0.382 55.263 54.840 0.067 0.000 0.880 111 L CB 0.200 42.257 42.059 -0.003 0.000 1.033 111 L HN 0.485 nan 8.230 nan 0.000 0.450 112 G N 1.735 110.599 108.800 0.107 0.000 2.225 112 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 112 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 112 G C 0.275 175.246 174.900 0.119 0.000 1.024 112 G CA 0.794 45.966 45.100 0.119 0.000 0.784 112 G HN 0.510 nan 8.290 nan 0.000 0.507 113 I N -2.430 118.221 120.570 0.135 0.000 2.947 113 I HA 0.903 5.072 4.170 -0.001 0.000 0.314 113 I C 0.938 177.206 176.117 0.252 0.000 1.028 113 I CA -0.903 60.482 61.300 0.142 0.000 1.077 113 I CB 1.431 39.487 38.000 0.093 0.000 1.274 113 I HN 0.151 nan 8.210 nan 0.000 0.485 114 G N 1.352 110.311 108.800 0.266 0.000 2.634 114 G HA2 0.137 4.096 3.960 -0.001 0.000 0.255 114 G HA3 0.137 4.096 3.960 -0.001 0.000 0.255 114 G C -0.777 174.449 174.900 0.543 0.000 1.205 114 G CA -0.413 44.913 45.100 0.378 0.000 0.884 114 G HN 0.773 nan 8.290 nan 0.000 0.549 115 W N -0.013 121.314 121.300 0.044 0.000 3.269 115 W HA 0.305 4.964 4.660 -0.001 0.000 0.413 115 W C 1.307 177.822 176.519 -0.006 0.000 1.057 115 W CA -0.823 56.523 57.345 0.001 0.000 1.953 115 W CB -1.031 28.401 29.460 -0.047 0.000 1.053 115 W HN 0.696 nan 8.180 nan 0.000 0.753 116 H N -0.820 118.382 119.070 0.220 0.000 2.387 116 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 116 H C 2.158 177.570 175.328 0.140 0.000 1.090 116 H CA 1.916 58.053 56.048 0.149 0.000 1.332 116 H CB -0.691 29.130 29.762 0.100 0.000 1.386 116 H HN -0.084 nan 8.280 nan 0.000 0.516 117 V N 1.638 121.701 119.914 0.248 0.000 2.237 117 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 117 V C -0.426 175.780 176.094 0.187 0.000 1.046 117 V CA 2.056 64.461 62.300 0.175 0.000 1.007 117 V CB -1.365 30.523 31.823 0.109 0.000 0.638 117 V HN 0.445 nan 8.190 nan 0.000 0.445 118 P HA -0.166 nan 4.420 nan 0.000 0.218 118 P C 1.961 179.386 177.300 0.208 0.000 1.148 118 P CA 1.322 64.535 63.100 0.189 0.000 0.822 118 P CB -0.044 31.693 31.700 0.062 0.000 0.784 119 L N 0.274 121.603 121.223 0.178 0.000 2.046 119 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 119 L C 2.491 179.444 176.870 0.138 0.000 1.077 119 L CA 2.086 57.009 54.840 0.139 0.000 0.747 119 L CB -1.533 40.589 42.059 0.104 0.000 0.896 119 L HN -0.089 nan 8.230 nan 0.000 0.432 120 A N -1.078 121.844 122.820 0.170 0.000 1.933 120 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 120 A C 2.206 179.917 177.584 0.212 0.000 1.175 120 A CA 1.674 53.808 52.037 0.162 0.000 0.628 120 A CB -1.134 17.963 19.000 0.162 0.000 0.814 120 A HN 0.534 nan 8.150 nan 0.000 0.444 121 F N 0.306 120.308 119.950 0.086 0.000 2.451 121 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 121 F C 2.123 177.987 175.800 0.107 0.000 1.101 121 F CA 0.319 58.375 58.000 0.093 0.000 1.436 121 F CB -0.703 38.366 39.000 0.115 0.000 1.074 121 F HN 0.299 nan 8.300 nan 0.000 0.553 122 C N -0.607 118.700 119.300 0.012 0.000 2.419 122 C HA -0.127 4.332 4.460 -0.001 0.000 0.281 122 C C 2.821 177.836 174.990 0.041 0.000 1.336 122 C CA 0.998 59.994 59.018 -0.036 0.000 1.770 122 C CB -1.306 26.454 27.740 0.034 0.000 1.929 122 C HN 0.357 nan 8.230 nan 0.000 0.509 123 V N 2.529 122.500 119.914 0.095 0.000 2.237 123 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 123 V C 0.175 176.474 176.094 0.342 0.000 1.046 123 V CA 2.479 64.904 62.300 0.209 0.000 1.007 123 V CB -1.965 29.948 31.823 0.151 0.000 0.638 123 V HN 0.378 nan 8.190 nan 0.000 0.445 124 P HA -0.130 nan 4.420 nan 0.000 0.218 124 P C 1.844 179.189 177.300 0.075 0.000 1.149 124 P CA 1.585 64.886 63.100 0.336 0.000 0.817 124 P CB -0.034 31.813 31.700 0.245 0.000 0.785 125 I N -1.298 119.192 120.570 -0.133 0.000 2.179 125 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 125 I C 2.531 178.730 176.117 0.136 0.000 1.088 125 I CA 1.404 62.642 61.300 -0.103 0.000 1.357 125 I CB -0.831 37.038 38.000 -0.219 0.000 1.051 125 I HN -0.155 nan 8.210 nan 0.000 0.409 126 F N 1.491 121.473 119.950 0.053 0.000 2.091 126 F HA -0.340 4.187 4.527 -0.001 0.000 0.299 126 F C 2.497 178.366 175.800 0.116 0.000 1.103 126 F CA 2.056 60.128 58.000 0.120 0.000 1.228 126 F CB -0.323 38.751 39.000 0.124 0.000 0.984 126 F HN -0.020 nan 8.300 nan 0.000 0.477 127 M N -0.191 119.387 119.600 -0.037 0.000 2.108 127 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 127 M C 2.043 178.255 176.300 -0.147 0.000 1.066 127 M CA 1.734 56.883 55.300 -0.253 0.000 1.107 127 M CB -1.175 31.129 32.600 -0.493 0.000 1.356 127 M HN 0.328 nan 8.290 nan 0.000 0.406 128 F N -0.083 119.785 119.950 -0.136 0.000 2.091 128 F HA -0.318 4.209 4.527 -0.001 0.000 0.299 128 F C 2.275 178.009 175.800 -0.110 0.000 1.103 128 F CA 2.037 60.025 58.000 -0.021 0.000 1.228 128 F CB -0.867 38.161 39.000 0.047 0.000 0.984 128 F HN 0.248 nan 8.300 nan 0.000 0.477 129 C N -0.650 118.571 119.300 -0.132 0.000 2.413 129 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 129 C C 2.868 177.401 174.990 -0.761 0.000 1.265 129 C CA 1.037 59.743 59.018 -0.520 0.000 1.752 129 C CB -1.207 26.211 27.740 -0.536 0.000 1.998 129 C HN 0.427 nan 8.230 nan 0.000 0.489 130 V N 0.861 120.480 119.914 -0.491 0.000 2.295 130 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 130 V C 2.306 178.361 176.094 -0.065 0.000 1.049 130 V CA 2.009 64.191 62.300 -0.197 0.000 1.024 130 V CB -0.586 31.095 31.823 -0.238 0.000 0.648 130 V HN 0.538 nan 8.190 nan 0.000 0.447 131 L N -0.603 120.589 121.223 -0.052 0.000 2.056 131 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 131 L C 2.546 179.418 176.870 0.003 0.000 1.078 131 L CA 1.394 56.308 54.840 0.123 0.000 0.749 131 L CB -0.456 41.756 42.059 0.255 0.000 0.901 131 L HN 0.318 nan 8.230 nan 0.000 0.433 132 Q N -1.581 118.060 119.800 -0.266 0.000 2.392 132 Q HA 0.115 4.455 4.340 -0.001 0.000 0.219 132 Q C 1.833 177.824 176.000 -0.015 0.000 0.895 132 Q CA 0.656 56.289 55.803 -0.284 0.000 0.929 132 Q CB 0.925 29.173 28.738 -0.815 0.000 1.077 132 Q HN 0.354 nan 8.270 nan 0.000 0.532 133 V N -0.970 118.867 119.914 -0.128 0.000 3.134 133 V HA 0.015 4.135 4.120 -0.001 0.000 0.222 133 V C 1.581 177.721 176.094 0.077 0.000 1.247 133 V CA 0.456 62.775 62.300 0.032 0.000 1.281 133 V CB -0.403 31.270 31.823 -0.250 0.000 1.169 133 V HN 0.007 nan 8.190 nan 0.000 0.512 134 F N 1.395 121.386 119.950 0.069 0.000 2.084 134 F HA -0.027 4.499 4.527 -0.001 0.000 0.296 134 F C 2.544 178.360 175.800 0.027 0.000 1.111 134 F CA 1.810 59.833 58.000 0.039 0.000 1.224 134 F CB -0.977 38.030 39.000 0.011 0.000 0.991 134 F HN 0.018 nan 8.300 nan 0.000 0.471 135 R N 0.573 121.201 120.500 0.213 0.000 2.073 135 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 135 R C -0.642 175.684 176.300 0.042 0.000 1.134 135 R CA 1.695 57.877 56.100 0.136 0.000 0.952 135 R CB -1.461 28.945 30.300 0.177 0.000 0.850 135 R HN 0.151 nan 8.270 nan 0.000 0.433 136 P HA -0.137 nan 4.420 nan 0.000 0.216 136 P C 0.989 178.177 177.300 -0.186 0.000 1.150 136 P CA 1.230 64.322 63.100 -0.013 0.000 0.837 136 P CB 0.001 31.749 31.700 0.080 0.000 0.786 137 L N -1.622 119.500 121.223 -0.169 0.000 2.056 137 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 137 L C 2.397 179.198 176.870 -0.115 0.000 1.078 137 L CA 1.297 56.020 54.840 -0.196 0.000 0.749 137 L CB -0.925 41.111 42.059 -0.038 0.000 0.901 137 L HN -0.034 nan 8.230 nan 0.000 0.433 138 L N -0.637 120.554 121.223 -0.054 0.000 2.141 138 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 138 L C 2.261 179.051 176.870 -0.133 0.000 1.094 138 L CA 1.046 55.840 54.840 -0.078 0.000 0.763 138 L CB -0.222 41.801 42.059 -0.060 0.000 0.908 138 L HN 0.296 nan 8.230 nan 0.000 0.437 139 L N -0.953 120.176 121.223 -0.157 0.000 2.509 139 L HA 0.134 4.474 4.340 -0.001 0.000 0.222 139 L C 1.430 178.239 176.870 -0.103 0.000 1.123 139 L CA 0.607 55.324 54.840 -0.206 0.000 0.856 139 L CB -0.208 41.554 42.059 -0.494 0.000 0.985 139 L HN 0.464 nan 8.230 nan 0.000 0.456 140 G N -0.126 108.605 108.800 -0.115 0.000 2.132 140 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.234 140 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.234 140 G C 0.042 174.849 174.900 -0.155 0.000 0.989 140 G CA 0.165 45.184 45.100 -0.136 0.000 0.676 140 G HN 0.303 nan 8.290 nan 0.000 0.522 141 S N -1.750 113.875 115.700 -0.125 0.000 2.546 141 S HA 0.471 4.940 4.470 -0.001 0.000 0.272 141 S C 0.482 174.942 174.600 -0.234 0.000 1.140 141 S CA -0.524 57.560 58.200 -0.193 0.000 0.920 141 S CB 1.125 64.239 63.200 -0.144 0.000 1.083 141 S HN 0.326 nan 8.310 nan 0.000 0.476 142 W N 1.673 122.950 121.300 -0.038 0.000 2.387 142 W HA 0.013 4.672 4.660 -0.001 0.000 0.272 142 W C 2.179 178.487 176.519 -0.351 0.000 1.224 142 W CA 0.542 57.807 57.345 -0.133 0.000 1.210 142 W CB -0.170 29.230 29.460 -0.100 0.000 1.125 142 W HN 0.908 nan 8.180 nan 0.000 0.572 143 G N -0.706 107.994 108.800 -0.167 0.000 2.586 143 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.215 143 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.215 143 G C 1.053 175.755 174.900 -0.330 0.000 1.128 143 G CA 0.575 45.481 45.100 -0.323 0.000 0.774 143 G HN 0.381 nan 8.290 nan 0.000 0.543 144 H N 0.145 119.165 119.070 -0.083 0.000 2.551 144 H HA 0.332 4.887 4.556 -0.001 0.000 0.266 144 H C 1.791 177.199 175.328 0.133 0.000 0.977 144 H CA 0.401 56.451 56.048 0.004 0.000 1.163 144 H CB 0.152 29.888 29.762 -0.043 0.000 1.381 144 H HN 0.386 nan 8.280 nan 0.000 0.581 145 A N 1.456 124.281 122.820 0.009 0.000 2.313 145 A HA 0.340 4.659 4.320 -0.001 0.000 0.261 145 A C -0.007 177.218 177.584 -0.598 0.000 1.090 145 A CA -0.499 51.432 52.037 -0.177 0.000 0.807 145 A CB -0.234 18.672 19.000 -0.156 0.000 1.055 145 A HN 0.240 nan 8.150 nan 0.000 0.492 146 F N 0.442 119.749 119.950 -1.071 0.000 2.375 146 F HA 0.677 5.204 4.527 -0.001 0.000 0.333 146 F C -2.433 172.958 175.800 -0.682 0.000 1.104 146 F CA -3.282 53.774 58.000 -1.573 0.000 1.149 146 F CB 0.225 38.071 39.000 -1.922 0.000 1.190 146 F HN 0.284 nan 8.300 nan 0.000 0.533 147 P HA 0.140 nan 4.420 nan 0.000 0.279 147 P C -1.657 175.704 177.300 0.101 0.000 1.252 147 P CA -0.232 62.790 63.100 -0.131 0.000 0.811 147 P CB 0.700 32.396 31.700 -0.007 0.000 1.035 148 Y N 0.366 120.814 120.300 0.246 0.000 2.594 148 Y HA 0.605 5.155 4.550 -0.001 0.000 0.342 148 Y C 1.210 177.174 175.900 0.107 0.000 1.010 148 Y CA -0.334 57.859 58.100 0.155 0.000 1.270 148 Y CB 0.248 38.742 38.460 0.056 0.000 1.125 148 Y HN 0.491 nan 8.280 nan 0.000 0.513 149 G N 1.664 110.620 108.800 0.260 0.000 2.768 149 G HA2 0.374 4.333 3.960 -0.001 0.000 0.297 149 G HA3 0.374 4.333 3.960 -0.001 0.000 0.297 149 G C 0.185 175.243 174.900 0.263 0.000 1.430 149 G CA -0.736 44.486 45.100 0.203 0.000 1.030 149 G HN 0.526 nan 8.290 nan 0.000 0.553 150 I N 0.596 121.295 120.570 0.213 0.000 2.163 150 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 150 I C 2.218 178.585 176.117 0.415 0.000 1.085 150 I CA 1.374 62.842 61.300 0.281 0.000 1.347 150 I CB 0.039 38.149 38.000 0.184 0.000 1.044 150 I HN 0.392 nan 8.210 nan 0.000 0.408 151 L N -0.458 120.959 121.223 0.323 0.000 2.408 151 L HA -0.013 4.326 4.340 -0.001 0.000 0.215 151 L C 2.675 179.667 176.870 0.204 0.000 1.081 151 L CA 0.745 55.729 54.840 0.241 0.000 0.840 151 L CB -0.331 41.849 42.059 0.203 0.000 1.002 151 L HN 0.287 nan 8.230 nan 0.000 0.468 152 S N -0.458 115.383 115.700 0.234 0.000 2.402 152 S HA -0.236 4.233 4.470 -0.001 0.000 0.229 152 S C 2.046 176.806 174.600 0.267 0.000 1.021 152 S CA 1.176 59.501 58.200 0.209 0.000 0.974 152 S CB -0.688 62.619 63.200 0.178 0.000 0.800 152 S HN 0.610 nan 8.310 nan 0.000 0.484 153 H N 2.079 121.255 119.070 0.176 0.000 2.457 153 H HA 0.135 4.690 4.556 -0.001 0.000 0.294 153 H C 1.866 177.313 175.328 0.198 0.000 1.064 153 H CA 1.180 57.336 56.048 0.179 0.000 1.330 153 H CB -0.638 29.188 29.762 0.107 0.000 1.395 153 H HN 0.441 nan 8.280 nan 0.000 0.541 154 L N 0.577 121.683 121.223 -0.195 0.000 2.217 154 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 154 L C 1.928 178.814 176.870 0.027 0.000 1.107 154 L CA 0.916 55.656 54.840 -0.167 0.000 0.783 154 L CB -0.233 41.738 42.059 -0.147 0.000 0.919 154 L HN 0.131 nan 8.230 nan 0.000 0.442 155 D N -0.427 120.035 120.400 0.103 0.000 2.117 155 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 155 D C 1.743 178.146 176.300 0.172 0.000 0.982 155 D CA 0.981 55.054 54.000 0.121 0.000 0.828 155 D CB -0.183 40.689 40.800 0.119 0.000 0.967 155 D HN 0.376 nan 8.370 nan 0.000 0.464 156 W N 1.837 123.167 121.300 0.049 0.000 2.333 156 W HA -0.251 4.409 4.660 -0.001 0.000 0.316 156 W C 2.150 178.718 176.519 0.081 0.000 1.215 156 W CA 1.475 58.866 57.345 0.078 0.000 1.278 156 W CB -0.399 29.139 29.460 0.130 0.000 1.154 156 W HN -0.242 nan 8.180 nan 0.000 0.486 157 V N 1.423 121.499 119.914 0.269 0.000 2.324 157 V HA -0.396 3.723 4.120 -0.001 0.000 0.250 157 V C 2.311 178.255 176.094 -0.250 0.000 1.060 157 V CA 2.359 64.624 62.300 -0.058 0.000 1.042 157 V CB -1.374 30.436 31.823 -0.023 0.000 0.650 157 V HN 0.365 nan 8.190 nan 0.000 0.450 158 N N 0.829 119.470 118.700 -0.098 0.000 2.039 158 N HA -0.168 4.572 4.740 -0.001 0.000 0.193 158 N C 1.662 177.190 175.510 0.031 0.000 1.044 158 N CA 1.914 54.946 53.050 -0.031 0.000 0.847 158 N CB -0.486 38.039 38.487 0.064 0.000 1.030 158 N HN 0.434 nan 8.380 nan 0.000 0.422 159 N N 0.048 118.760 118.700 0.020 0.000 2.120 159 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 159 N C 1.607 177.119 175.510 0.004 0.000 1.024 159 N CA 0.615 53.686 53.050 0.034 0.000 0.852 159 N CB -0.652 37.831 38.487 -0.006 0.000 1.003 159 N HN 0.250 nan 8.380 nan 0.000 0.424 160 F N 2.159 121.863 119.950 -0.410 0.000 2.065 160 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 160 F C 2.327 177.937 175.800 -0.317 0.000 1.112 160 F CA 1.609 59.313 58.000 -0.492 0.000 1.212 160 F CB -1.166 37.208 39.000 -1.044 0.000 0.975 160 F HN -0.002 nan 8.300 nan 0.000 0.476 161 G N -1.017 107.491 108.800 -0.488 0.000 2.514 161 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 161 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 161 G C 1.544 176.474 174.900 0.050 0.000 1.198 161 G CA 1.142 45.945 45.100 -0.495 0.000 0.780 161 G HN 0.459 nan 8.290 nan 0.000 0.565 162 Y N 0.976 121.303 120.300 0.045 0.000 2.509 162 Y HA 0.036 4.585 4.550 -0.001 0.000 0.293 162 Y C 3.048 178.982 175.900 0.057 0.000 1.133 162 Y CA 0.883 59.029 58.100 0.076 0.000 1.283 162 Y CB -0.082 38.389 38.460 0.019 0.000 1.001 162 Y HN 0.287 nan 8.280 nan 0.000 0.555 163 Q N -1.272 118.629 119.800 0.167 0.000 2.368 163 Q HA -0.192 4.147 4.340 -0.001 0.000 0.210 163 Q C 0.268 176.037 176.000 -0.386 0.000 0.982 163 Q CA 1.266 57.009 55.803 -0.100 0.000 0.884 163 Q CB -0.119 28.520 28.738 -0.166 0.000 0.933 163 Q HN 0.621 nan 8.270 nan 0.000 0.460 164 Y N -0.937 119.523 120.300 0.268 0.000 2.681 164 Y HA 0.211 4.760 4.550 -0.001 0.000 0.267 164 Y C 0.915 176.961 175.900 0.243 0.000 1.166 164 Y CA -0.248 58.000 58.100 0.247 0.000 1.209 164 Y CB 0.328 39.034 38.460 0.410 0.000 1.161 164 Y HN -0.005 nan 8.280 nan 0.000 0.534 165 L N -1.606 119.771 121.223 0.256 0.000 3.363 165 L HA -0.431 3.908 4.340 -0.001 0.000 0.346 165 L C 0.292 177.316 176.870 0.257 0.000 3.762 165 L CA 1.726 56.707 54.840 0.235 0.000 1.796 165 L CB -0.872 41.273 42.059 0.144 0.000 3.000 165 L HN 0.375 nan 8.230 nan 0.000 0.779 166 N N -0.755 118.088 118.700 0.239 0.000 2.607 166 N HA 0.106 4.846 4.740 -0.001 0.000 0.271 166 N C 0.025 175.738 175.510 0.337 0.000 1.142 166 N CA -0.433 52.748 53.050 0.218 0.000 0.810 166 N CB 0.764 39.352 38.487 0.169 0.000 1.306 166 N HN 0.433 nan 8.380 nan 0.000 0.536 167 W N 2.934 124.213 121.300 -0.035 0.000 2.421 167 W HA -0.123 4.536 4.660 -0.001 0.000 0.270 167 W C 0.427 176.797 176.519 -0.248 0.000 1.233 167 W CA 1.240 58.497 57.345 -0.147 0.000 1.226 167 W CB 0.147 29.339 29.460 -0.447 0.000 1.121 167 W HN 0.757 nan 8.180 nan 0.000 0.579 168 H N -1.697 117.448 119.070 0.124 0.000 2.518 168 H HA -0.187 4.368 4.556 -0.001 0.000 0.289 168 H C 1.097 176.498 175.328 0.121 0.000 1.051 168 H CA 1.807 57.928 56.048 0.121 0.000 1.280 168 H CB -0.239 29.625 29.762 0.170 0.000 1.380 168 H HN 0.078 nan 8.280 nan 0.000 0.566 169 Y N 0.022 120.402 120.300 0.134 0.000 2.490 169 Y HA 0.012 4.562 4.550 -0.001 0.000 0.281 169 Y C 0.977 176.959 175.900 0.136 0.000 1.174 169 Y CA -0.400 57.827 58.100 0.212 0.000 1.295 169 Y CB -0.133 38.544 38.460 0.361 0.000 1.062 169 Y HN 0.141 nan 8.280 nan 0.000 0.522 170 N N 2.865 121.363 118.700 -0.337 0.000 2.438 170 N HA -0.012 4.728 4.740 -0.001 0.000 0.267 170 N C -1.735 173.316 175.510 -0.766 0.000 1.222 170 N CA -1.589 50.698 53.050 -1.271 0.000 0.930 170 N CB 1.160 38.295 38.487 -2.253 0.000 1.083 170 N HN 0.037 nan 8.380 nan 0.000 0.476 171 P HA -0.089 nan 4.420 nan 0.000 0.215 171 P C 1.160 178.231 177.300 -0.381 0.000 1.153 171 P CA 1.250 64.110 63.100 -0.400 0.000 0.853 171 P CB -0.016 31.291 31.700 -0.655 0.000 0.788 172 G N -0.877 107.596 108.800 -0.545 0.000 2.443 172 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 172 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 172 G C 1.737 176.513 174.900 -0.207 0.000 1.131 172 G CA 0.487 45.402 45.100 -0.308 0.000 0.775 172 G HN 0.347 nan 8.290 nan 0.000 0.547 173 H N 0.316 119.125 119.070 -0.435 0.000 2.357 173 H HA 0.022 4.578 4.556 -0.001 0.000 0.301 173 H C 2.579 177.804 175.328 -0.171 0.000 1.082 173 H CA 1.464 57.345 56.048 -0.278 0.000 1.342 173 H CB 0.028 29.516 29.762 -0.456 0.000 1.389 173 H HN 0.321 nan 8.280 nan 0.000 0.511 174 M N -0.384 119.136 119.600 -0.134 0.000 2.108 174 M HA -0.179 4.300 4.480 -0.001 0.000 0.261 174 M C 2.819 179.025 176.300 -0.157 0.000 1.066 174 M CA 1.679 56.899 55.300 -0.133 0.000 1.107 174 M CB -0.192 32.368 32.600 -0.065 0.000 1.356 174 M HN 0.113 nan 8.290 nan 0.000 0.406 175 S N -0.447 115.190 115.700 -0.105 0.000 2.348 175 S HA -0.174 4.295 4.470 -0.001 0.000 0.221 175 S C 2.096 176.730 174.600 0.056 0.000 1.033 175 S CA 1.891 60.073 58.200 -0.029 0.000 1.010 175 S CB -0.381 62.848 63.200 0.049 0.000 0.891 175 S HN 0.490 nan 8.310 nan 0.000 0.442 176 S N 0.133 115.839 115.700 0.011 0.000 2.365 176 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 176 S C 1.857 176.389 174.600 -0.113 0.000 1.039 176 S CA 1.806 60.018 58.200 0.019 0.000 1.033 176 S CB -0.720 62.467 63.200 -0.020 0.000 0.887 176 S HN 0.417 nan 8.310 nan 0.000 0.447 177 V N 1.345 121.049 119.914 -0.350 0.000 2.295 177 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 177 V C 2.645 178.374 176.094 -0.607 0.000 1.049 177 V CA 2.185 64.138 62.300 -0.577 0.000 1.024 177 V CB -1.075 30.348 31.823 -0.666 0.000 0.648 177 V HN 0.507 nan 8.190 nan 0.000 0.447 178 S N -0.210 115.264 115.700 -0.377 0.000 2.383 178 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 178 S C 1.768 176.234 174.600 -0.223 0.000 1.030 178 S CA 1.753 59.781 58.200 -0.286 0.000 1.002 178 S CB -0.451 62.567 63.200 -0.305 0.000 0.829 178 S HN 0.516 nan 8.310 nan 0.000 0.467 179 F N 1.042 120.915 119.950 -0.128 0.000 2.163 179 F HA 0.048 4.575 4.527 -0.001 0.000 0.297 179 F C 2.054 177.817 175.800 -0.061 0.000 1.094 179 F CA 0.315 58.266 58.000 -0.081 0.000 1.290 179 F CB -0.723 38.210 39.000 -0.111 0.000 1.017 179 F HN 0.128 nan 8.300 nan 0.000 0.483 180 L N -0.818 120.439 121.223 0.057 0.000 2.013 180 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 180 L C 2.166 179.158 176.870 0.203 0.000 1.073 180 L CA 1.882 56.754 54.840 0.053 0.000 0.753 180 L CB -0.807 41.220 42.059 -0.053 0.000 0.890 180 L HN -0.038 nan 8.230 nan 0.000 0.432 181 F N -1.530 118.435 119.950 0.026 0.000 2.098 181 F HA -0.092 4.434 4.527 -0.001 0.000 0.294 181 F C 2.632 178.441 175.800 0.013 0.000 1.107 181 F CA 1.240 59.247 58.000 0.012 0.000 1.234 181 F CB -1.484 37.509 39.000 -0.011 0.000 1.002 181 F HN -0.033 nan 8.300 nan 0.000 0.472 182 V N 0.884 120.923 119.914 0.208 0.000 2.392 182 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 182 V C 2.388 178.555 176.094 0.122 0.000 1.059 182 V CA 2.338 64.709 62.300 0.118 0.000 1.051 182 V CB -0.563 31.289 31.823 0.048 0.000 0.658 182 V HN 0.465 nan 8.190 nan 0.000 0.455 183 N N 0.109 118.895 118.700 0.143 0.000 2.069 183 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 183 N C 1.870 177.440 175.510 0.100 0.000 1.031 183 N CA 1.886 55.007 53.050 0.118 0.000 0.852 183 N CB -0.144 38.405 38.487 0.104 0.000 1.018 183 N HN 0.553 nan 8.380 nan 0.000 0.423 184 A N 1.858 124.749 122.820 0.118 0.000 1.902 184 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 184 A C 2.319 179.951 177.584 0.079 0.000 1.181 184 A CA 1.322 53.418 52.037 0.098 0.000 0.623 184 A CB -0.683 18.385 19.000 0.113 0.000 0.818 184 A HN 0.447 nan 8.150 nan 0.000 0.443 185 M N 0.091 119.738 119.600 0.079 0.000 2.080 185 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 185 M C 2.268 178.611 176.300 0.072 0.000 1.068 185 M CA 2.162 57.501 55.300 0.065 0.000 1.109 185 M CB -0.767 31.869 32.600 0.059 0.000 1.342 185 M HN 0.409 nan 8.290 nan 0.000 0.405 186 A N 0.386 123.247 122.820 0.068 0.000 1.933 186 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 186 A C 2.044 179.673 177.584 0.075 0.000 1.175 186 A CA 1.474 53.542 52.037 0.052 0.000 0.628 186 A CB -0.963 18.057 19.000 0.033 0.000 0.814 186 A HN 0.564 nan 8.150 nan 0.000 0.444 187 L N 0.156 121.427 121.223 0.081 0.000 2.046 187 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 187 L C 2.423 179.354 176.870 0.102 0.000 1.077 187 L CA 2.217 57.118 54.840 0.102 0.000 0.747 187 L CB -1.145 40.965 42.059 0.085 0.000 0.896 187 L HN 0.313 nan 8.230 nan 0.000 0.432 188 G N -0.325 108.524 108.800 0.082 0.000 2.491 188 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 188 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 188 G C 1.618 176.572 174.900 0.090 0.000 1.180 188 G CA 1.288 46.430 45.100 0.071 0.000 0.774 188 G HN 0.438 nan 8.290 nan 0.000 0.562 189 L N -0.570 120.729 121.223 0.126 0.000 2.046 189 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 189 L C 2.662 179.655 176.870 0.204 0.000 1.077 189 L CA 1.510 56.471 54.840 0.200 0.000 0.747 189 L CB -0.503 41.685 42.059 0.216 0.000 0.896 189 L HN 0.313 nan 8.230 nan 0.000 0.432 190 H N 0.045 119.142 119.070 0.044 0.000 2.299 190 H HA -0.089 4.466 4.556 -0.001 0.000 0.302 190 H C 2.083 177.430 175.328 0.030 0.000 1.078 190 H CA 1.622 57.676 56.048 0.011 0.000 1.323 190 H CB -0.523 29.199 29.762 -0.067 0.000 1.381 190 H HN 0.172 nan 8.280 nan 0.000 0.498 191 G N -0.507 108.225 108.800 -0.114 0.000 2.476 191 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 191 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 191 G C 2.000 176.827 174.900 -0.121 0.000 1.164 191 G CA 0.885 45.893 45.100 -0.153 0.000 0.768 191 G HN 0.623 nan 8.290 nan 0.000 0.560 192 G N 0.692 109.462 108.800 -0.050 0.000 2.440 192 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 192 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 192 G C 1.751 176.598 174.900 -0.088 0.000 1.154 192 G CA 1.130 46.200 45.100 -0.049 0.000 0.767 192 G HN 0.419 nan 8.290 nan 0.000 0.552 193 L N 0.740 121.933 121.223 -0.049 0.000 1.994 193 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 193 L C 2.649 179.461 176.870 -0.097 0.000 1.071 193 L CA 1.403 56.210 54.840 -0.056 0.000 0.745 193 L CB -0.419 41.733 42.059 0.155 0.000 0.892 193 L HN 0.106 nan 8.230 nan 0.000 0.431 194 I N -0.440 120.046 120.570 -0.141 0.000 2.163 194 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 194 I C 2.575 178.633 176.117 -0.098 0.000 1.085 194 I CA 1.574 62.799 61.300 -0.126 0.000 1.347 194 I CB -1.248 36.632 38.000 -0.200 0.000 1.044 194 I HN 0.323 nan 8.210 nan 0.000 0.408 195 L N 0.632 121.793 121.223 -0.103 0.000 2.083 195 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 195 L C 2.723 179.541 176.870 -0.087 0.000 1.083 195 L CA 1.565 56.357 54.840 -0.080 0.000 0.752 195 L CB -0.701 41.318 42.059 -0.068 0.000 0.899 195 L HN 0.333 nan 8.230 nan 0.000 0.433 196 S N -0.843 114.789 115.700 -0.113 0.000 2.423 196 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 196 S C 1.836 176.362 174.600 -0.124 0.000 1.014 196 S CA 1.002 59.120 58.200 -0.136 0.000 0.965 196 S CB -0.510 62.559 63.200 -0.219 0.000 0.785 196 S HN 0.182 nan 8.310 nan 0.000 0.495 197 V N 1.768 121.618 119.914 -0.107 0.000 2.446 197 V HA 0.148 4.267 4.120 -0.001 0.000 0.244 197 V C 2.978 179.020 176.094 -0.088 0.000 1.039 197 V CA 1.425 63.667 62.300 -0.096 0.000 1.045 197 V CB -1.059 30.727 31.823 -0.062 0.000 0.681 197 V HN 0.652 nan 8.190 nan 0.000 0.459 198 A N -0.251 122.527 122.820 -0.070 0.000 2.123 198 A HA 0.061 4.381 4.320 -0.001 0.000 0.214 198 A C 1.054 178.604 177.584 -0.055 0.000 1.152 198 A CA 0.588 52.591 52.037 -0.057 0.000 0.728 198 A CB -0.136 18.837 19.000 -0.044 0.000 0.814 198 A HN 0.587 nan 8.150 nan 0.000 0.464 199 N N 0.391 119.054 118.700 -0.062 0.000 2.765 199 N HA 0.164 4.903 4.740 -0.001 0.000 0.277 199 N C -2.323 173.150 175.510 -0.061 0.000 1.750 199 N CA -0.797 52.221 53.050 -0.054 0.000 0.827 199 N CB 1.057 39.516 38.487 -0.047 0.000 1.200 199 N HN 0.255 nan 8.380 nan 0.000 0.494 200 P HA 0.030 nan 4.420 nan 0.000 0.226 200 P C 0.736 178.006 177.300 -0.050 0.000 1.153 200 P CA 0.954 64.014 63.100 -0.067 0.000 0.777 200 P CB 0.577 32.231 31.700 -0.077 0.000 0.794 201 G N -1.051 107.724 108.800 -0.042 0.000 2.619 201 G HA2 0.300 4.260 3.960 -0.001 0.000 0.686 201 G HA3 0.300 4.260 3.960 -0.001 0.000 0.686 201 G C -0.156 174.728 174.900 -0.027 0.000 1.256 201 G CA 0.071 45.152 45.100 -0.031 0.000 0.826 201 G HN 0.521 nan 8.290 nan 0.000 0.619 202 D N -1.468 118.919 120.400 -0.021 0.000 3.321 202 D HA 0.263 4.902 4.640 -0.001 0.000 0.178 202 D C 2.283 178.573 176.300 -0.018 0.000 1.208 202 D CA 2.698 56.688 54.000 -0.017 0.000 1.074 202 D CB -1.085 39.706 40.800 -0.016 0.000 0.560 202 D HN 2.430 nan 8.370 nan 0.000 0.618 203 G N 0.108 108.898 108.800 -0.016 0.000 3.591 203 G HA2 0.448 4.407 3.960 -0.001 0.000 0.282 203 G HA3 0.448 4.407 3.960 -0.001 0.000 0.282 203 G C -0.380 174.507 174.900 -0.021 0.000 1.238 203 G CA 1.068 46.158 45.100 -0.017 0.000 0.993 203 G HN 0.697 nan 8.290 nan 0.000 0.542 204 D N 0.727 121.111 120.400 -0.026 0.000 2.329 204 D HA 0.242 4.882 4.640 -0.001 0.000 0.246 204 D C 0.446 176.721 176.300 -0.042 0.000 1.111 204 D CA 0.029 54.009 54.000 -0.033 0.000 0.941 204 D CB 1.259 42.037 40.800 -0.037 0.000 1.169 204 D HN 0.036 nan 8.370 nan 0.000 0.441 205 K N 0.328 120.699 120.400 -0.048 0.000 2.350 205 K HA 0.200 4.520 4.320 -0.001 0.000 0.279 205 K C -0.289 176.259 176.600 -0.087 0.000 1.027 205 K CA -0.548 55.704 56.287 -0.057 0.000 0.969 205 K CB 0.807 33.275 32.500 -0.054 0.000 0.954 205 K HN 0.139 nan 8.250 nan 0.000 0.474 206 V N 4.569 124.437 119.914 -0.077 0.000 2.720 206 V HA -0.115 4.004 4.120 -0.001 0.000 0.307 206 V C 0.892 176.901 176.094 -0.141 0.000 1.071 206 V CA 0.570 62.815 62.300 -0.093 0.000 1.199 206 V CB 0.187 31.973 31.823 -0.062 0.000 0.900 206 V HN 0.678 nan 8.190 nan 0.000 0.494 207 K N 2.612 122.892 120.400 -0.200 0.000 2.762 207 K HA 0.624 4.943 4.320 -0.001 0.000 0.292 207 K C 0.259 176.771 176.600 -0.147 0.000 1.008 207 K CA -0.212 55.866 56.287 -0.348 0.000 1.142 207 K CB 0.784 32.897 32.500 -0.645 0.000 1.490 207 K HN 0.904 nan 8.250 nan 0.000 0.581 208 T N -4.387 110.143 114.554 -0.040 0.000 2.838 208 T HA 0.563 4.912 4.350 -0.001 0.000 0.292 208 T C 1.020 175.797 174.700 0.129 0.000 1.113 208 T CA -0.272 61.888 62.100 0.099 0.000 1.008 208 T CB 1.492 70.482 68.868 0.203 0.000 1.259 208 T HN 0.319 nan 8.240 nan 0.000 0.520 209 A N 0.494 123.371 122.820 0.096 0.000 1.917 209 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 209 A C 2.006 179.647 177.584 0.095 0.000 1.182 209 A CA 2.211 54.300 52.037 0.087 0.000 0.633 209 A CB -1.250 17.787 19.000 0.061 0.000 0.819 209 A HN 0.944 nan 8.150 nan 0.000 0.448 210 E N -0.807 119.449 120.200 0.092 0.000 2.077 210 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 210 E C 1.826 178.443 176.600 0.028 0.000 0.989 210 E CA 1.592 58.017 56.400 0.042 0.000 0.800 210 E CB -0.407 29.293 29.700 -0.000 0.000 0.746 210 E HN 0.816 nan 8.360 nan 0.000 0.452 211 H N 0.495 119.584 119.070 0.032 0.000 2.387 211 H HA -0.054 4.502 4.556 0.000 0.000 0.299 211 H C 1.785 177.153 175.328 0.066 0.000 1.090 211 H CA 1.544 57.615 56.048 0.039 0.000 1.332 211 H CB 0.036 29.809 29.762 0.019 0.000 1.386 211 H HN 0.233 nan 8.280 nan 0.000 0.516 212 E N 0.130 120.446 120.200 0.192 0.000 2.058 212 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 212 E C 1.764 178.494 176.600 0.215 0.000 0.997 212 E CA 1.047 57.559 56.400 0.187 0.000 0.801 212 E CB 0.017 29.815 29.700 0.164 0.000 0.746 212 E HN 0.476 nan 8.360 nan 0.000 0.450 213 N N 0.622 119.403 118.700 0.135 0.000 2.216 213 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 213 N C 1.849 177.403 175.510 0.074 0.000 1.017 213 N CA 0.823 53.929 53.050 0.094 0.000 0.861 213 N CB -0.165 38.339 38.487 0.029 0.000 0.986 213 N HN 0.092 nan 8.380 nan 0.000 0.428 214 Q N 0.152 119.982 119.800 0.050 0.000 2.084 214 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 214 Q C 1.866 177.871 176.000 0.009 0.000 0.978 214 Q CA 1.255 57.062 55.803 0.007 0.000 0.844 214 Q CB -0.494 28.218 28.738 -0.043 0.000 0.898 214 Q HN 0.448 nan 8.270 nan 0.000 0.426 215 Y N -0.560 119.704 120.300 -0.060 0.000 2.097 215 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 215 Y C 1.527 177.273 175.900 -0.257 0.000 1.152 215 Y CA 2.019 60.013 58.100 -0.178 0.000 1.136 215 Y CB -0.432 37.872 38.460 -0.260 0.000 0.975 215 Y HN 0.188 nan 8.280 nan 0.000 0.498 216 F N 0.022 119.957 119.950 -0.025 0.000 2.259 216 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 216 F C 2.445 178.175 175.800 -0.117 0.000 1.088 216 F CA 1.270 59.215 58.000 -0.093 0.000 1.358 216 F CB -0.501 38.507 39.000 0.013 0.000 1.040 216 F HN -0.079 nan 8.300 nan 0.000 0.505 217 R N 0.123 120.650 120.500 0.045 0.000 2.081 217 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 217 R C 1.711 177.987 176.300 -0.039 0.000 1.131 217 R CA 1.653 57.758 56.100 0.009 0.000 0.960 217 R CB -0.468 29.829 30.300 -0.003 0.000 0.856 217 R HN 0.198 nan 8.270 nan 0.000 0.436 218 D N -0.215 120.115 120.400 -0.116 0.000 2.097 218 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 218 D C 1.936 178.131 176.300 -0.175 0.000 0.984 218 D CA 1.010 54.923 54.000 -0.146 0.000 0.826 218 D CB -0.077 40.612 40.800 -0.186 0.000 0.973 218 D HN -0.014 nan 8.370 nan 0.000 0.460 219 V N 0.363 120.101 119.914 -0.293 0.000 2.407 219 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 219 V C 2.189 178.237 176.094 -0.076 0.000 1.041 219 V CA 1.615 63.760 62.300 -0.258 0.000 1.040 219 V CB -0.012 31.530 31.823 -0.468 0.000 0.671 219 V HN 0.212 nan 8.190 nan 0.000 0.455 220 V N -3.300 116.621 119.914 0.012 0.000 3.432 220 V HA 0.693 4.812 4.120 -0.001 0.000 0.298 220 V C 1.272 177.420 176.094 0.089 0.000 1.464 220 V CA 0.642 62.987 62.300 0.075 0.000 1.046 220 V CB 0.013 31.923 31.823 0.145 0.000 0.887 220 V HN 0.682 nan 8.190 nan 0.000 0.441 221 G N -0.277 108.570 108.800 0.077 0.000 2.157 221 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.248 221 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.248 221 G C -0.367 174.644 174.900 0.184 0.000 0.979 221 G CA 0.533 45.688 45.100 0.092 0.000 0.650 221 G HN 1.348 nan 8.290 nan 0.000 0.529 222 Y N 0.034 120.360 120.300 0.043 0.000 2.480 222 Y HA 0.608 5.157 4.550 -0.002 0.000 0.329 222 Y C -0.937 175.005 175.900 0.070 0.000 1.127 222 Y CA -0.678 57.444 58.100 0.037 0.000 1.037 222 Y CB 1.712 40.178 38.460 0.011 0.000 1.320 222 Y HN 0.495 nan 8.280 nan 0.000 0.446 223 S N 6.737 121.961 115.700 -0.793 0.000 2.552 223 S HA 0.422 4.891 4.470 -0.001 0.000 0.314 223 S C 0.506 174.547 174.600 -0.933 0.000 1.099 223 S CA -0.670 57.176 58.200 -0.590 0.000 1.070 223 S CB 0.790 63.884 63.200 -0.176 0.000 0.998 223 S HN 0.879 nan 8.310 nan 0.000 0.474 224 I N 4.290 124.498 120.570 -0.602 0.000 2.439 224 I HA 0.231 4.401 4.170 -0.001 0.000 0.251 224 I C 0.950 176.977 176.117 -0.150 0.000 1.139 224 I CA 1.449 62.578 61.300 -0.285 0.000 1.438 224 I CB -0.232 37.746 38.000 -0.038 0.000 1.085 224 I HN 0.952 nan 8.210 nan 0.000 0.427 225 G N -0.863 107.858 108.800 -0.132 0.000 2.570 225 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.686 225 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.686 225 G C 0.165 175.061 174.900 -0.007 0.000 1.257 225 G CA -0.290 44.782 45.100 -0.048 0.000 0.846 225 G HN 0.305 nan 8.290 nan 0.000 0.627 226 A N -0.385 122.463 122.820 0.046 0.000 1.930 226 A HA 0.371 4.690 4.320 -0.001 0.000 0.215 226 A C 2.456 180.150 177.584 0.183 0.000 1.176 226 A CA 2.456 54.562 52.037 0.115 0.000 0.632 226 A CB -0.246 18.828 19.000 0.124 0.000 0.819 226 A HN 1.769 nan 8.150 nan 0.000 0.445 227 L N -0.415 120.877 121.223 0.115 0.000 2.109 227 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 227 L C 2.321 179.257 176.870 0.109 0.000 1.086 227 L CA 2.326 57.239 54.840 0.121 0.000 0.760 227 L CB -0.455 41.627 42.059 0.039 0.000 0.910 227 L HN 0.225 nan 8.230 nan 0.000 0.437 228 S N -0.408 115.314 115.700 0.038 0.000 2.423 228 S HA -0.099 4.370 4.470 -0.001 0.000 0.231 228 S C 1.849 176.416 174.600 -0.054 0.000 1.014 228 S CA 1.236 59.434 58.200 -0.002 0.000 0.965 228 S CB -0.427 62.768 63.200 -0.008 0.000 0.785 228 S HN 0.469 nan 8.310 nan 0.000 0.495 229 I N 1.672 122.160 120.570 -0.135 0.000 2.454 229 I HA -0.149 4.020 4.170 -0.001 0.000 0.254 229 I C 1.630 177.497 176.117 -0.416 0.000 1.156 229 I CA 1.496 62.607 61.300 -0.315 0.000 1.433 229 I CB -0.336 37.376 38.000 -0.480 0.000 1.082 229 I HN 0.262 nan 8.210 nan 0.000 0.432 230 H N -0.569 118.393 119.070 -0.181 0.000 2.363 230 H HA 0.009 4.565 4.556 -0.001 0.000 0.301 230 H C 2.352 177.646 175.328 -0.056 0.000 1.074 230 H CA 1.572 57.540 56.048 -0.134 0.000 1.354 230 H CB -0.198 29.500 29.762 -0.106 0.000 1.397 230 H HN 0.195 nan 8.280 nan 0.000 0.516 231 R N 0.498 121.037 120.500 0.066 0.000 2.081 231 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 231 R C 1.993 178.334 176.300 0.068 0.000 1.131 231 R CA 1.138 57.274 56.100 0.060 0.000 0.960 231 R CB -0.275 30.043 30.300 0.030 0.000 0.856 231 R HN 0.264 nan 8.270 nan 0.000 0.436 232 L N 0.274 121.507 121.223 0.017 0.000 2.056 232 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 232 L C 2.149 179.093 176.870 0.123 0.000 1.078 232 L CA 2.301 57.175 54.840 0.058 0.000 0.749 232 L CB -0.957 41.097 42.059 -0.008 0.000 0.901 232 L HN 0.253 nan 8.230 nan 0.000 0.433 233 G N -0.444 108.370 108.800 0.024 0.000 2.418 233 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 233 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 233 G C 1.567 176.511 174.900 0.073 0.000 1.158 233 G CA 0.927 46.046 45.100 0.031 0.000 0.771 233 G HN 0.407 nan 8.290 nan 0.000 0.545 234 L N -0.208 121.069 121.223 0.090 0.000 2.083 234 L HA 0.103 4.442 4.340 -0.001 0.000 0.209 234 L C 2.404 179.338 176.870 0.107 0.000 1.083 234 L CA 1.618 56.516 54.840 0.097 0.000 0.752 234 L CB -0.696 41.433 42.059 0.118 0.000 0.899 234 L HN 0.251 nan 8.230 nan 0.000 0.433 235 F N -0.549 119.399 119.950 -0.003 0.000 2.113 235 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 235 F C 2.041 177.800 175.800 -0.068 0.000 1.103 235 F CA 1.763 59.748 58.000 -0.025 0.000 1.248 235 F CB -0.270 38.736 39.000 0.010 0.000 0.999 235 F HN 0.040 nan 8.300 nan 0.000 0.475 236 L N 0.214 121.513 121.223 0.126 0.000 1.989 236 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 236 L C 2.874 179.685 176.870 -0.098 0.000 1.071 236 L CA 1.346 56.239 54.840 0.089 0.000 0.749 236 L CB -1.432 40.789 42.059 0.270 0.000 0.890 236 L HN 0.272 nan 8.230 nan 0.000 0.431 237 A N -0.416 122.367 122.820 -0.062 0.000 1.877 237 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 237 A C 2.509 179.950 177.584 -0.239 0.000 1.186 237 A CA 2.201 54.168 52.037 -0.117 0.000 0.620 237 A CB -0.772 18.191 19.000 -0.063 0.000 0.822 237 A HN 0.389 nan 8.150 nan 0.000 0.443 238 S N 0.273 115.837 115.700 -0.226 0.000 2.383 238 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 238 S C 1.657 176.056 174.600 -0.336 0.000 1.030 238 S CA 1.753 59.816 58.200 -0.228 0.000 1.002 238 S CB -0.569 62.538 63.200 -0.154 0.000 0.829 238 S HN 0.752 nan 8.310 nan 0.000 0.467 239 N N 0.832 119.148 118.700 -0.640 0.000 2.512 239 N HA 0.153 4.893 4.740 -0.001 0.000 0.183 239 N C 1.348 176.461 175.510 -0.661 0.000 1.073 239 N CA 0.268 52.753 53.050 -0.942 0.000 0.911 239 N CB -0.266 37.028 38.487 -1.988 0.000 0.964 239 N HN 0.384 nan 8.380 nan 0.000 0.447 240 I N -0.127 120.226 120.570 -0.362 0.000 2.118 240 I HA -0.301 3.868 4.170 -0.001 0.000 0.241 240 I C 1.229 177.462 176.117 0.192 0.000 1.070 240 I CA 1.238 62.502 61.300 -0.061 0.000 1.327 240 I CB -0.228 37.684 38.000 -0.146 0.000 1.034 240 I HN 0.142 nan 8.210 nan 0.000 0.405 241 F N 0.293 120.224 119.950 -0.032 0.000 2.317 241 F HA 0.090 4.617 4.527 -0.001 0.000 0.293 241 F C 2.282 178.142 175.800 0.100 0.000 1.085 241 F CA 0.593 58.628 58.000 0.058 0.000 1.390 241 F CB -1.112 37.950 39.000 0.103 0.000 1.077 241 F HN -0.050 nan 8.300 nan 0.000 0.517 242 L N -0.036 121.311 121.223 0.205 0.000 2.083 242 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 242 L C 2.478 179.505 176.870 0.262 0.000 1.083 242 L CA 1.959 56.906 54.840 0.177 0.000 0.752 242 L CB -1.065 40.989 42.059 -0.008 0.000 0.899 242 L HN 0.259 nan 8.230 nan 0.000 0.433 243 T N -4.049 110.588 114.554 0.138 0.000 2.976 243 T HA 0.008 4.357 4.350 -0.001 0.000 0.257 243 T C 1.979 176.828 174.700 0.249 0.000 1.051 243 T CA 0.665 62.884 62.100 0.199 0.000 1.141 243 T CB -0.595 68.320 68.868 0.079 0.000 0.881 243 T HN 0.311 nan 8.240 nan 0.000 0.461 244 G N 1.558 110.474 108.800 0.193 0.000 2.442 244 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.219 244 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.219 244 G C 1.925 176.917 174.900 0.153 0.000 1.141 244 G CA 0.931 46.126 45.100 0.157 0.000 0.763 244 G HN 0.749 nan 8.290 nan 0.000 0.554 245 A N 0.389 123.311 122.820 0.169 0.000 1.948 245 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 245 A C 2.152 179.735 177.584 -0.000 0.000 1.177 245 A CA 1.544 53.621 52.037 0.066 0.000 0.636 245 A CB -0.549 18.511 19.000 0.099 0.000 0.815 245 A HN 0.327 nan 8.150 nan 0.000 0.449 246 F N 0.103 120.085 119.950 0.053 0.000 2.146 246 F HA -0.012 4.515 4.527 -0.001 0.000 0.298 246 F C 2.670 178.424 175.800 -0.076 0.000 1.096 246 F CA 1.211 59.204 58.000 -0.011 0.000 1.275 246 F CB -0.878 38.080 39.000 -0.071 0.000 1.008 246 F HN 0.284 nan 8.300 nan 0.000 0.480 247 G N -1.057 107.758 108.800 0.026 0.000 2.432 247 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 247 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 247 G C 1.659 176.503 174.900 -0.092 0.000 1.135 247 G CA 1.527 46.482 45.100 -0.242 0.000 0.767 247 G HN 0.311 nan 8.290 nan 0.000 0.550 248 T N 0.857 115.489 114.554 0.129 0.000 2.809 248 T HA -0.028 4.321 4.350 -0.001 0.000 0.260 248 T C 2.232 177.140 174.700 0.346 0.000 1.039 248 T CA 0.764 63.061 62.100 0.328 0.000 1.141 248 T CB -0.063 68.978 68.868 0.290 0.000 0.869 248 T HN 0.145 nan 8.240 nan 0.000 0.437 249 I N 1.487 122.199 120.570 0.236 0.000 2.546 249 I HA 0.083 4.253 4.170 -0.001 0.000 0.255 249 I C 2.376 178.723 176.117 0.383 0.000 1.163 249 I CA 0.303 61.762 61.300 0.265 0.000 1.457 249 I CB -0.444 37.661 38.000 0.174 0.000 1.092 249 I HN 0.170 nan 8.210 nan 0.000 0.434 250 A N -1.063 121.973 122.820 0.359 0.000 1.969 250 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 250 A C 1.657 179.522 177.584 0.469 0.000 1.169 250 A CA 0.837 53.167 52.037 0.488 0.000 0.635 250 A CB -0.659 18.558 19.000 0.361 0.000 0.810 250 A HN 0.359 nan 8.150 nan 0.000 0.445 251 S N -0.176 115.751 115.700 0.379 0.000 2.416 251 S HA 0.467 4.936 4.470 -0.001 0.000 0.302 251 S C 1.098 175.811 174.600 0.189 0.000 1.120 251 S CA 0.323 58.614 58.200 0.153 0.000 1.067 251 S CB 0.246 63.530 63.200 0.141 0.000 1.057 251 S HN 1.258 nan 8.310 nan 0.000 0.518 252 G N 5.891 114.840 108.800 0.249 0.000 3.597 252 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.202 252 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.202 252 G C -1.842 173.067 174.900 0.016 0.000 1.702 252 G CA -0.232 44.982 45.100 0.191 0.000 1.354 252 G HN 0.580 nan 8.290 nan 0.000 0.609 253 P HA 0.217 nan 4.420 nan 0.000 0.220 253 P C 0.952 177.863 177.300 -0.649 0.000 1.148 253 P CA 1.249 64.111 63.100 -0.398 0.000 0.803 253 P CB -0.174 31.236 31.700 -0.484 0.000 0.782 254 F N -4.762 115.286 119.950 0.164 0.000 2.856 254 F HA 0.329 4.856 4.527 -0.001 0.000 0.338 254 F C 0.341 176.349 175.800 0.346 0.000 1.100 254 F CA -0.434 57.694 58.000 0.212 0.000 1.150 254 F CB 0.549 39.673 39.000 0.207 0.000 1.101 254 F HN -0.072 nan 8.300 nan 0.000 0.548 255 W N 1.425 122.797 121.300 0.120 0.000 3.544 255 W HA 0.233 4.892 4.660 -0.001 0.000 0.326 255 W C -0.212 176.308 176.519 0.002 0.000 1.137 255 W CA -0.411 56.925 57.345 -0.014 0.000 1.252 255 W CB 1.848 31.149 29.460 -0.265 0.000 1.302 255 W HN -0.091 nan 8.180 nan 0.000 0.467 256 T N 0.911 115.163 114.554 -0.505 0.000 3.044 256 T HA 0.332 4.681 4.350 -0.001 0.000 0.260 256 T C 0.588 174.999 174.700 -0.483 0.000 1.019 256 T CA -0.099 61.807 62.100 -0.322 0.000 0.921 256 T CB 0.487 69.206 68.868 -0.248 0.000 1.053 256 T HN 0.344 nan 8.240 nan 0.000 0.533 257 R N 0.685 120.607 120.500 -0.964 0.000 2.517 257 R HA 0.641 4.980 4.340 -0.001 0.000 0.250 257 R C 0.939 177.124 176.300 -0.192 0.000 1.213 257 R CA -0.610 55.141 56.100 -0.581 0.000 1.146 257 R CB 0.056 29.972 30.300 -0.641 0.000 1.279 257 R HN 0.290 nan 8.270 nan 0.000 0.597 258 G N -0.550 108.267 108.800 0.029 0.000 2.594 258 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.243 258 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.243 258 G C -0.228 174.903 174.900 0.386 0.000 1.229 258 G CA -0.524 44.686 45.100 0.184 0.000 0.843 258 G HN 0.724 nan 8.290 nan 0.000 0.578 259 W N 0.724 122.303 121.300 0.466 0.000 2.418 259 W HA 0.085 4.744 4.660 -0.001 0.000 0.292 259 W C -0.284 176.516 176.519 0.469 0.000 1.213 259 W CA 0.763 58.345 57.345 0.395 0.000 1.283 259 W CB -0.399 29.148 29.460 0.145 0.000 1.119 259 W HN 0.475 nan 8.180 nan 0.000 0.542 260 P HA -0.257 nan 4.420 nan 0.000 0.216 260 P C 1.063 178.708 177.300 0.575 0.000 1.150 260 P CA 1.920 65.262 63.100 0.404 0.000 0.837 260 P CB -0.145 31.399 31.700 -0.259 0.000 0.786 261 E N -1.624 118.865 120.200 0.481 0.000 2.265 261 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 261 E C 1.719 178.665 176.600 0.577 0.000 0.996 261 E CA 0.584 57.268 56.400 0.473 0.000 0.832 261 E CB -0.609 29.331 29.700 0.399 0.000 0.756 261 E HN 0.211 nan 8.360 nan 0.000 0.491 262 W N -0.130 121.400 121.300 0.384 0.000 2.350 262 W HA -0.176 4.483 4.660 -0.001 0.000 0.289 262 W C 0.828 177.386 176.519 0.065 0.000 1.215 262 W CA 1.385 58.681 57.345 -0.081 0.000 1.236 262 W CB -0.354 28.818 29.460 -0.479 0.000 1.130 262 W HN 0.169 nan 8.180 nan 0.000 0.541 263 W N 0.169 121.705 121.300 0.392 0.000 2.825 263 W HA 0.145 4.804 4.660 -0.001 0.000 0.243 263 W C 2.440 178.905 176.519 -0.089 0.000 1.293 263 W CA 0.938 58.347 57.345 0.106 0.000 1.403 263 W CB -0.881 28.715 29.460 0.226 0.000 1.134 263 W HN -0.033 nan 8.180 nan 0.000 0.666 264 G N 1.855 110.768 108.800 0.189 0.000 2.485 264 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.221 264 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.221 264 G C 1.285 176.219 174.900 0.056 0.000 1.115 264 G CA 1.045 46.222 45.100 0.128 0.000 0.751 264 G HN 0.549 nan 8.290 nan 0.000 0.567 265 W N -0.256 120.987 121.300 -0.095 0.000 2.308 265 W HA -0.149 4.510 4.660 -0.001 0.000 0.301 265 W C 1.962 178.529 176.519 0.081 0.000 1.220 265 W CA 0.946 58.211 57.345 -0.134 0.000 1.240 265 W CB -0.923 28.273 29.460 -0.441 0.000 1.142 265 W HN 0.339 nan 8.180 nan 0.000 0.521 266 W N 1.539 122.288 121.300 -0.918 0.000 2.601 266 W HA -0.036 4.623 4.660 -0.001 0.000 0.292 266 W C 2.150 178.641 176.519 -0.047 0.000 1.153 266 W CA 0.638 57.538 57.345 -0.741 0.000 1.448 266 W CB -0.849 27.895 29.460 -1.194 0.000 1.113 266 W HN -0.140 nan 8.180 nan 0.000 0.548 267 L N 1.764 123.062 121.223 0.125 0.000 2.141 267 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 267 L C 1.250 178.189 176.870 0.114 0.000 1.094 267 L CA 2.077 56.975 54.840 0.096 0.000 0.763 267 L CB -0.843 41.289 42.059 0.122 0.000 0.908 267 L HN -0.207 nan 8.230 nan 0.000 0.437 268 D N -0.768 119.695 120.400 0.105 0.000 2.340 268 D HA 0.171 4.810 4.640 -0.001 0.000 0.217 268 D C 0.673 177.004 176.300 0.052 0.000 1.081 268 D CA 0.034 54.085 54.000 0.085 0.000 0.842 268 D CB -0.030 40.816 40.800 0.076 0.000 0.934 268 D HN 0.253 nan 8.370 nan 0.000 0.511 269 I N 2.104 122.683 120.570 0.015 0.000 2.828 269 I HA -0.108 4.062 4.170 -0.001 0.000 0.292 269 I C -1.095 174.905 176.117 -0.194 0.000 1.206 269 I CA -0.797 60.393 61.300 -0.184 0.000 1.420 269 I CB 0.695 38.355 38.000 -0.566 0.000 1.368 269 I HN -0.207 nan 8.210 nan 0.000 0.556 270 P HA -0.228 nan 4.420 nan 0.000 0.218 270 P C 1.425 178.687 177.300 -0.062 0.000 1.148 270 P CA 1.429 64.506 63.100 -0.039 0.000 0.822 270 P CB 0.020 31.723 31.700 0.005 0.000 0.784 271 F N -1.259 118.568 119.950 -0.205 0.000 2.502 271 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 271 F C 1.134 176.909 175.800 -0.042 0.000 1.111 271 F CA 0.064 57.970 58.000 -0.156 0.000 1.445 271 F CB -1.111 37.756 39.000 -0.222 0.000 1.081 271 F HN -0.008 nan 8.300 nan 0.000 0.558 272 W N 0.682 121.342 121.300 -1.067 0.000 3.005 272 W HA 0.566 5.225 4.660 -0.001 0.000 0.374 272 W C 0.200 176.489 176.519 -0.383 0.000 1.076 272 W CA -1.669 55.232 57.345 -0.739 0.000 1.794 272 W CB -1.584 27.331 29.460 -0.909 0.000 1.113 272 W HN -0.191 nan 8.180 nan 0.000 0.584 273 S N 0.000 115.738 115.700 0.064 0.000 2.498 273 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 273 S CA 0.000 58.223 58.200 0.038 0.000 1.107 273 S CB 0.000 63.222 63.200 0.037 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517