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 2rex_1_D DATA FIRST_RESID 7 DATA SEQUENCE PQPVVARCKL VLVGDVQCGK TAMLQVLAKD CYPETYVPTV FENYTACLET DATA SEQUENCE EEQRVELSLW DTSGSPYYDN VRPLCYSDSD AVLLCFDISR PETVXXALKK DATA SEQUENCE WRTEILDYCP STRVLLIGCK TDLRTDLSTL MELSHQKQAP ISYEQGCAIA DATA SEQUENCE KQLGAEIYLE GSAFTSEKSI HSIFRTASML CL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.306 177.300 0.010 0.000 1.155 7 P CA 0.000 63.105 63.100 0.009 0.000 0.800 7 P CB 0.000 31.705 31.700 0.008 0.000 0.726 8 Q N 0.669 120.475 119.800 0.011 0.000 2.590 8 Q HA 0.573 4.904 4.340 -0.016 0.000 0.295 8 Q C -2.651 173.356 176.000 0.013 0.000 0.973 8 Q CA -1.817 53.993 55.803 0.012 0.000 0.768 8 Q CB 1.819 30.565 28.738 0.014 0.000 1.479 8 Q HN 0.252 nan 8.270 nan 0.000 0.419 9 P HA -0.079 nan 4.420 nan 0.000 0.258 9 P C 0.075 177.384 177.300 0.015 0.000 1.172 9 P CA 0.321 63.430 63.100 0.014 0.000 0.762 9 P CB 0.453 32.163 31.700 0.016 0.000 0.764 10 V N 3.350 123.272 119.914 0.014 0.000 2.453 10 V HA -0.099 4.012 4.120 -0.016 0.000 0.247 10 V C 1.053 177.156 176.094 0.015 0.000 1.048 10 V CA 1.170 63.478 62.300 0.013 0.000 1.049 10 V CB -0.207 31.623 31.823 0.011 0.000 0.672 10 V HN 0.299 nan 8.190 nan 0.000 0.457 11 V N 0.583 120.506 119.914 0.015 0.000 2.394 11 V HA 0.803 4.914 4.120 -0.016 0.000 0.282 11 V C 0.041 176.146 176.094 0.019 0.000 1.031 11 V CA -0.167 62.143 62.300 0.016 0.000 0.881 11 V CB 0.870 32.701 31.823 0.014 0.000 0.982 11 V HN 0.339 nan 8.190 nan 0.000 0.451 12 A N 5.328 128.162 122.820 0.023 0.000 2.423 12 A HA 0.940 5.251 4.320 -0.016 0.000 0.304 12 A C -0.553 177.051 177.584 0.033 0.000 1.104 12 A CA -1.005 51.048 52.037 0.027 0.000 0.757 12 A CB 1.626 20.643 19.000 0.028 0.000 1.313 12 A HN 0.823 nan 8.150 nan 0.000 0.423 13 R N -0.253 120.270 120.500 0.039 0.000 2.445 13 R HA 0.591 4.922 4.340 -0.016 0.000 0.308 13 R C -0.942 175.393 176.300 0.060 0.000 0.961 13 R CA -0.224 55.905 56.100 0.049 0.000 0.862 13 R CB 1.615 31.945 30.300 0.050 0.000 1.144 13 R HN 0.683 nan 8.270 nan 0.000 0.447 14 C N 3.184 122.528 119.300 0.073 0.000 2.431 14 C HA 0.474 4.924 4.460 -0.016 0.000 0.321 14 C C -0.696 174.367 174.990 0.121 0.000 1.202 14 C CA -0.904 58.167 59.018 0.088 0.000 1.398 14 C CB 0.707 28.497 27.740 0.083 0.000 2.047 14 C HN 0.918 nan 8.230 nan 0.000 0.465 15 K N 6.239 126.721 120.400 0.137 0.000 2.253 15 K HA 0.665 4.976 4.320 -0.016 0.000 0.277 15 K C -1.228 175.491 176.600 0.198 0.000 1.053 15 K CA -0.366 56.041 56.287 0.199 0.000 0.892 15 K CB 0.541 33.152 32.500 0.184 0.000 1.102 15 K HN 0.815 nan 8.250 nan 0.000 0.469 16 L N 4.196 125.569 121.223 0.249 0.000 2.346 16 L HA 0.545 4.875 4.340 -0.016 0.000 0.274 16 L C -0.801 176.247 176.870 0.296 0.000 1.007 16 L CA -1.375 53.604 54.840 0.232 0.000 0.818 16 L CB 2.078 44.275 42.059 0.229 0.000 1.284 16 L HN 0.333 nan 8.230 nan 0.000 0.424 17 V N 3.585 123.645 119.914 0.243 0.000 2.487 17 V HA 0.411 4.521 4.120 -0.016 0.000 0.298 17 V C -0.403 175.800 176.094 0.182 0.000 1.028 17 V CA -0.529 61.918 62.300 0.245 0.000 0.860 17 V CB 2.033 33.983 31.823 0.212 0.000 0.991 17 V HN 0.410 nan 8.190 nan 0.000 0.427 18 L N 6.085 127.401 121.223 0.155 0.000 2.282 18 L HA 0.767 5.097 4.340 -0.016 0.000 0.288 18 L C -0.073 176.794 176.870 -0.005 0.000 1.033 18 L CA 0.016 54.904 54.840 0.080 0.000 0.807 18 L CB 1.755 43.873 42.059 0.098 0.000 1.209 18 L HN 0.666 nan 8.230 nan 0.000 0.423 19 V N 0.312 120.156 119.914 -0.117 0.000 3.102 19 V HA 1.136 5.246 4.120 -0.016 0.000 0.312 19 V C -0.127 175.564 176.094 -0.672 0.000 1.135 19 V CA -0.160 61.899 62.300 -0.403 0.000 1.022 19 V CB 1.569 33.152 31.823 -0.401 0.000 1.056 19 V HN 0.961 nan 8.190 nan 0.000 0.436 20 G N 0.721 108.777 108.800 -1.240 0.000 2.361 20 G HA2 0.309 4.259 3.960 -0.016 0.000 0.305 20 G HA3 0.309 4.259 3.960 -0.016 0.000 0.305 20 G C -1.664 173.084 174.900 -0.253 0.000 1.367 20 G CA -0.555 43.926 45.100 -1.030 0.000 0.951 20 G HN 0.951 nan 8.290 nan 0.000 0.615 21 D N -0.215 120.344 120.400 0.265 0.000 2.390 21 D HA 0.350 4.980 4.640 -0.016 0.000 0.236 21 D C 1.474 177.905 176.300 0.219 0.000 1.189 21 D CA 0.599 54.844 54.000 0.409 0.000 0.887 21 D CB 1.257 42.259 40.800 0.337 0.000 1.198 21 D HN 1.059 nan 8.370 nan 0.000 0.444 22 V N -0.086 119.958 119.914 0.218 0.000 2.872 22 V HA 0.021 4.132 4.120 -0.016 0.000 0.307 22 V C 0.582 176.657 176.094 -0.032 0.000 1.072 22 V CA -0.342 62.041 62.300 0.138 0.000 1.148 22 V CB 0.349 32.282 31.823 0.183 0.000 0.954 22 V HN 0.735 nan 8.190 nan 0.000 0.490 23 Q N 0.524 120.206 119.800 -0.195 0.000 2.439 23 Q HA -0.272 4.059 4.340 -0.016 0.000 0.247 23 Q C 1.276 177.197 176.000 -0.133 0.000 0.899 23 Q CA 1.120 56.707 55.803 -0.360 0.000 1.201 23 Q CB -2.361 26.052 28.738 -0.543 0.000 1.608 23 Q HN 1.287 nan 8.270 nan 0.000 0.563 24 C N -2.740 116.540 119.300 -0.033 0.000 2.468 24 C HA 0.464 4.914 4.460 -0.016 0.000 0.277 24 C C 1.666 176.650 174.990 -0.010 0.000 1.400 24 C CA 0.761 59.780 59.018 0.002 0.000 1.770 24 C CB -0.234 27.535 27.740 0.047 0.000 1.905 24 C HN 0.992 nan 8.230 nan 0.000 0.519 25 G N 0.367 109.165 108.800 -0.003 0.000 2.173 25 G HA2 -0.133 3.817 3.960 -0.016 0.000 0.142 25 G HA3 -0.133 3.817 3.960 -0.016 0.000 0.142 25 G C 0.720 175.633 174.900 0.023 0.000 1.019 25 G CA 0.231 45.340 45.100 0.015 0.000 0.699 25 G HN 0.517 nan 8.290 nan 0.000 0.495 26 K N 0.008 120.419 120.400 0.020 0.000 1.985 26 K HA -0.066 4.245 4.320 -0.016 0.000 0.210 26 K C 2.542 179.144 176.600 0.004 0.000 1.047 26 K CA 1.976 58.276 56.287 0.021 0.000 0.932 26 K CB -0.365 32.147 32.500 0.020 0.000 0.716 26 K HN 0.277 nan 8.250 nan 0.000 0.439 27 T N 1.287 115.847 114.554 0.009 0.000 2.746 27 T HA -0.147 4.194 4.350 -0.016 0.000 0.267 27 T C 2.039 176.691 174.700 -0.079 0.000 1.039 27 T CA 1.340 63.420 62.100 -0.033 0.000 1.142 27 T CB -0.344 68.541 68.868 0.027 0.000 0.866 27 T HN 0.347 nan 8.240 nan 0.000 0.444 28 A N 1.643 124.437 122.820 -0.042 0.000 1.917 28 A HA -0.150 4.160 4.320 -0.016 0.000 0.219 28 A C 2.361 179.959 177.584 0.023 0.000 1.182 28 A CA 1.748 53.762 52.037 -0.037 0.000 0.633 28 A CB -0.745 18.252 19.000 -0.005 0.000 0.819 28 A HN 0.459 nan 8.150 nan 0.000 0.448 29 M N -0.876 118.740 119.600 0.027 0.000 2.117 29 M HA -0.099 4.371 4.480 -0.016 0.000 0.262 29 M C 2.133 178.357 176.300 -0.127 0.000 1.065 29 M CA 1.384 56.710 55.300 0.044 0.000 1.114 29 M CB -0.493 32.197 32.600 0.151 0.000 1.361 29 M HN 0.404 nan 8.290 nan 0.000 0.408 30 L N -0.506 120.545 121.223 -0.288 0.000 2.109 30 L HA -0.197 4.134 4.340 -0.016 0.000 0.207 30 L C 2.661 179.156 176.870 -0.624 0.000 1.086 30 L CA 1.045 55.499 54.840 -0.643 0.000 0.760 30 L CB -0.773 40.651 42.059 -1.059 0.000 0.910 30 L HN 0.381 nan 8.230 nan 0.000 0.437 31 Q N -0.266 119.284 119.800 -0.417 0.000 2.084 31 Q HA -0.157 4.173 4.340 -0.016 0.000 0.202 31 Q C 2.429 178.376 176.000 -0.087 0.000 0.978 31 Q CA 1.437 57.126 55.803 -0.191 0.000 0.844 31 Q CB -0.335 28.353 28.738 -0.084 0.000 0.898 31 Q HN 0.383 nan 8.270 nan 0.000 0.426 32 V N 1.361 121.253 119.914 -0.037 0.000 2.343 32 V HA -0.248 3.863 4.120 -0.016 0.000 0.247 32 V C 2.290 178.393 176.094 0.014 0.000 1.051 32 V CA 1.492 63.819 62.300 0.045 0.000 1.036 32 V CB -0.542 31.352 31.823 0.118 0.000 0.654 32 V HN 0.242 nan 8.190 nan 0.000 0.451 33 L N 0.307 121.453 121.223 -0.129 0.000 2.027 33 L HA -0.020 4.310 4.340 -0.016 0.000 0.206 33 L C 2.175 178.888 176.870 -0.262 0.000 1.074 33 L CA 2.476 57.147 54.840 -0.282 0.000 0.745 33 L CB -0.515 41.173 42.059 -0.619 0.000 0.898 33 L HN 0.216 nan 8.230 nan 0.000 0.433 34 A N -2.267 120.414 122.820 -0.232 0.000 2.140 34 A HA 0.145 4.456 4.320 -0.016 0.000 0.209 34 A C 1.783 179.347 177.584 -0.034 0.000 1.181 34 A CA 0.225 52.183 52.037 -0.133 0.000 0.824 34 A CB 0.061 19.010 19.000 -0.085 0.000 0.879 34 A HN 0.266 nan 8.150 nan 0.000 0.480 35 K N 0.032 120.420 120.400 -0.020 0.000 2.438 35 K HA 0.119 4.429 4.320 -0.016 0.000 0.206 35 K C -0.845 175.768 176.600 0.022 0.000 1.081 35 K CA 0.185 56.484 56.287 0.019 0.000 1.053 35 K CB 0.640 33.172 32.500 0.052 0.000 0.908 35 K HN 0.277 nan 8.250 nan 0.000 0.556 36 D N 0.551 120.968 120.400 0.027 0.000 2.708 36 D HA -0.191 4.439 4.640 -0.016 0.000 0.236 36 D C -0.494 175.837 176.300 0.051 0.000 1.146 36 D CA 0.768 54.794 54.000 0.043 0.000 0.662 36 D CB -1.666 39.153 40.800 0.033 0.000 1.059 36 D HN 0.225 nan 8.370 nan 0.000 0.428 37 C N 1.267 120.605 119.300 0.063 0.000 2.811 37 C HA 0.521 4.971 4.460 -0.016 0.000 0.352 37 C C -1.198 173.868 174.990 0.126 0.000 1.098 37 C CA -1.095 57.973 59.018 0.084 0.000 1.295 37 C CB 1.165 28.935 27.740 0.050 0.000 1.758 37 C HN 0.286 nan 8.230 nan 0.000 0.488 38 Y N 7.919 128.246 120.300 0.045 0.000 2.353 38 Y HA 0.576 5.115 4.550 -0.018 0.000 0.340 38 Y C -2.022 173.917 175.900 0.065 0.000 0.972 38 Y CA -2.168 55.975 58.100 0.071 0.000 1.157 38 Y CB 1.286 39.824 38.460 0.130 0.000 1.157 38 Y HN 0.618 nan 8.280 nan 0.000 0.495 39 P HA 0.081 nan 4.420 nan 0.000 0.262 39 P C -0.065 176.905 177.300 -0.550 0.000 1.620 39 P CA -0.108 62.779 63.100 -0.357 0.000 1.089 39 P CB 0.871 32.443 31.700 -0.214 0.000 1.601 40 E N 1.737 121.721 120.200 -0.359 0.000 2.274 40 E HA -0.037 4.303 4.350 -0.016 0.000 0.194 40 E C -0.331 176.212 176.600 -0.094 0.000 0.996 40 E CA 0.795 57.079 56.400 -0.193 0.000 0.840 40 E CB -0.468 29.286 29.700 0.090 0.000 0.772 40 E HN 0.188 nan 8.360 nan 0.000 0.491 41 T N 1.866 116.379 114.554 -0.068 0.000 2.767 41 T HA 0.156 4.496 4.350 -0.016 0.000 0.284 41 T C -1.013 173.699 174.700 0.020 0.000 0.973 41 T CA -0.570 61.524 62.100 -0.010 0.000 0.996 41 T CB 0.504 69.364 68.868 -0.014 0.000 0.927 41 T HN 0.102 nan 8.240 nan 0.000 0.456 42 Y N 4.507 124.768 120.300 -0.065 0.000 2.537 42 Y HA 0.399 4.939 4.550 -0.016 0.000 0.339 42 Y C -0.747 175.131 175.900 -0.036 0.000 1.066 42 Y CA -0.801 57.269 58.100 -0.051 0.000 1.357 42 Y CB 0.134 38.576 38.460 -0.029 0.000 1.175 42 Y HN 0.326 nan 8.280 nan 0.000 0.525 43 V N 9.921 129.591 119.914 -0.406 0.000 2.376 43 V HA 0.310 4.420 4.120 -0.016 0.000 0.287 43 V C -2.117 173.619 176.094 -0.597 0.000 1.015 43 V CA -1.998 60.020 62.300 -0.469 0.000 0.834 43 V CB 1.298 32.996 31.823 -0.210 0.000 1.001 43 V HN 0.734 nan 8.190 nan 0.000 0.428 44 P HA 0.147 nan 4.420 nan 0.000 0.262 44 P C 0.048 177.271 177.300 -0.130 0.000 1.182 44 P CA 0.318 63.198 63.100 -0.367 0.000 0.761 44 P CB 0.238 31.816 31.700 -0.203 0.000 0.795 45 T N 1.635 116.177 114.554 -0.020 0.000 2.913 45 T HA 0.270 4.611 4.350 -0.016 0.000 0.287 45 T C 1.371 176.004 174.700 -0.111 0.000 1.008 45 T CA -0.600 61.472 62.100 -0.047 0.000 1.067 45 T CB 1.153 70.033 68.868 0.020 0.000 0.996 45 T HN 0.018 nan 8.240 nan 0.000 0.513 46 V N 0.407 120.180 119.914 -0.234 0.000 2.868 46 V HA 0.463 4.573 4.120 -0.016 0.000 0.227 46 V C -0.278 175.768 176.094 -0.080 0.000 1.136 46 V CA 0.374 62.409 62.300 -0.441 0.000 1.206 46 V CB -0.267 31.232 31.823 -0.539 0.000 0.997 46 V HN 0.923 nan 8.190 nan 0.000 0.505 47 F N -0.257 119.607 119.950 -0.143 0.000 2.650 47 F HA 0.889 5.406 4.527 -0.017 0.000 0.310 47 F C -1.172 174.607 175.800 -0.036 0.000 1.112 47 F CA -1.040 56.946 58.000 -0.024 0.000 0.986 47 F CB 1.678 40.711 39.000 0.055 0.000 1.285 47 F HN 0.113 nan 8.300 nan 0.000 0.440 48 E N 1.600 121.846 120.200 0.076 0.000 2.372 48 E HA 0.456 4.796 4.350 -0.016 0.000 0.279 48 E C -2.318 174.102 176.600 -0.301 0.000 0.946 48 E CA -0.653 55.635 56.400 -0.186 0.000 0.769 48 E CB 1.946 31.513 29.700 -0.221 0.000 1.230 48 E HN 0.719 nan 8.360 nan 0.000 0.442 49 N N 2.124 120.452 118.700 -0.620 0.000 2.407 49 N HA 0.390 5.121 4.740 -0.016 0.000 0.277 49 N C -1.791 173.298 175.510 -0.701 0.000 0.995 49 N CA -0.251 52.301 53.050 -0.830 0.000 0.903 49 N CB 0.521 38.308 38.487 -1.166 0.000 1.218 49 N HN 0.381 nan 8.380 nan 0.000 0.487 50 Y N 0.542 120.630 120.300 -0.354 0.000 2.457 50 Y HA 0.498 5.035 4.550 -0.023 0.000 0.333 50 Y C 0.670 176.433 175.900 -0.228 0.000 1.119 50 Y CA -0.615 57.337 58.100 -0.248 0.000 1.143 50 Y CB 1.917 40.251 38.460 -0.210 0.000 1.230 50 Y HN 0.276 nan 8.280 nan 0.000 0.469 51 T N 1.606 116.144 114.554 -0.027 0.000 2.885 51 T HA 0.855 5.195 4.350 -0.016 0.000 0.285 51 T C -0.958 173.712 174.700 -0.049 0.000 1.019 51 T CA -0.724 61.348 62.100 -0.046 0.000 1.010 51 T CB 1.458 70.292 68.868 -0.057 0.000 1.022 51 T HN 0.765 nan 8.240 nan 0.000 0.466 52 A N 0.629 123.409 122.820 -0.066 0.000 2.594 52 A HA 0.676 4.987 4.320 -0.016 0.000 0.295 52 A C -1.139 176.405 177.584 -0.067 0.000 1.071 52 A CA -0.675 51.303 52.037 -0.099 0.000 0.685 52 A CB 1.276 20.157 19.000 -0.198 0.000 1.285 52 A HN 0.927 nan 8.150 nan 0.000 0.405 53 C N 2.243 121.505 119.300 -0.063 0.000 2.319 53 C HA 0.812 5.262 4.460 -0.016 0.000 0.323 53 C C -1.011 173.959 174.990 -0.033 0.000 1.277 53 C CA -0.380 58.619 59.018 -0.033 0.000 1.517 53 C CB -0.839 26.889 27.740 -0.019 0.000 2.206 53 C HN 0.739 nan 8.230 nan 0.000 0.486 54 L N 4.451 125.667 121.223 -0.012 0.000 2.341 54 L HA 0.758 5.088 4.340 -0.016 0.000 0.267 54 L C 0.363 177.244 176.870 0.018 0.000 1.009 54 L CA 0.210 55.052 54.840 0.003 0.000 0.819 54 L CB 1.632 43.703 42.059 0.019 0.000 1.323 54 L HN 0.782 nan 8.230 nan 0.000 0.425 55 E N 0.088 120.303 120.200 0.024 0.000 2.171 55 E HA 0.651 4.991 4.350 -0.016 0.000 0.271 55 E C -0.112 176.506 176.600 0.029 0.000 0.916 55 E CA -0.261 56.154 56.400 0.025 0.000 0.774 55 E CB 1.243 30.957 29.700 0.023 0.000 1.128 55 E HN 0.691 nan 8.360 nan 0.000 0.403 56 T N -1.738 112.832 114.554 0.027 0.000 2.893 56 T HA 0.351 4.691 4.350 -0.016 0.000 0.281 56 T C 1.040 175.753 174.700 0.021 0.000 1.027 56 T CA 0.344 62.459 62.100 0.026 0.000 0.953 56 T CB 0.877 69.760 68.868 0.026 0.000 1.434 56 T HN 0.264 nan 8.240 nan 0.000 0.597 57 E N -0.632 119.579 120.200 0.019 0.000 2.347 57 E HA 0.072 4.412 4.350 -0.016 0.000 0.196 57 E C 1.493 178.102 176.600 0.015 0.000 1.008 57 E CA 0.809 57.219 56.400 0.016 0.000 0.852 57 E CB -0.169 29.539 29.700 0.015 0.000 0.783 57 E HN 0.675 nan 8.360 nan 0.000 0.505 58 E N -1.206 119.004 120.200 0.015 0.000 2.702 58 E HA 0.218 4.559 4.350 -0.016 0.000 0.225 58 E C -0.282 176.327 176.600 0.015 0.000 0.942 58 E CA -0.074 56.335 56.400 0.014 0.000 1.210 58 E CB 1.095 30.802 29.700 0.013 0.000 1.143 58 E HN 0.487 nan 8.360 nan 0.000 0.544 59 Q N -0.810 119.000 119.800 0.017 0.000 2.416 59 Q HA 0.730 5.060 4.340 -0.016 0.000 0.281 59 Q C -0.426 175.585 176.000 0.019 0.000 1.067 59 Q CA -0.592 55.222 55.803 0.018 0.000 0.809 59 Q CB 2.240 30.989 28.738 0.020 0.000 1.418 59 Q HN 0.199 nan 8.270 nan 0.000 0.411 60 R N 0.527 121.037 120.500 0.018 0.000 2.229 60 R HA 0.615 4.945 4.340 -0.016 0.000 0.332 60 R C -0.861 175.450 176.300 0.019 0.000 0.989 60 R CA -0.443 55.667 56.100 0.017 0.000 0.842 60 R CB 0.539 30.847 30.300 0.013 0.000 1.119 60 R HN 0.382 nan 8.270 nan 0.000 0.456 61 V N 1.701 121.628 119.914 0.022 0.000 2.357 61 V HA 0.325 4.435 4.120 -0.016 0.000 0.284 61 V C 0.303 176.411 176.094 0.024 0.000 1.018 61 V CA -1.008 61.309 62.300 0.028 0.000 0.841 61 V CB 1.524 33.370 31.823 0.038 0.000 0.991 61 V HN 0.854 nan 8.190 nan 0.000 0.437 62 E N 6.389 126.603 120.200 0.024 0.000 2.166 62 E HA 0.339 4.679 4.350 -0.016 0.000 0.279 62 E C -0.599 176.021 176.600 0.033 0.000 1.095 62 E CA -0.279 56.132 56.400 0.019 0.000 0.888 62 E CB 0.625 30.336 29.700 0.018 0.000 1.041 62 E HN 0.610 nan 8.360 nan 0.000 0.414 63 L N 4.251 125.489 121.223 0.025 0.000 2.275 63 L HA 0.394 4.725 4.340 -0.016 0.000 0.288 63 L C 0.549 177.444 176.870 0.041 0.000 1.046 63 L CA -0.422 54.447 54.840 0.049 0.000 0.805 63 L CB 1.778 43.864 42.059 0.045 0.000 1.193 63 L HN 0.474 nan 8.230 nan 0.000 0.426 64 S N 5.176 120.928 115.700 0.086 0.000 2.423 64 S HA 0.581 5.041 4.470 -0.016 0.000 0.317 64 S C -0.584 174.096 174.600 0.132 0.000 1.065 64 S CA -0.591 57.658 58.200 0.081 0.000 1.111 64 S CB 0.095 63.389 63.200 0.158 0.000 0.968 64 S HN 0.415 nan 8.310 nan 0.000 0.474 65 L N 5.087 126.316 121.223 0.011 0.000 2.287 65 L HA 0.563 4.894 4.340 -0.016 0.000 0.287 65 L C -1.118 175.743 176.870 -0.015 0.000 1.022 65 L CA -0.634 54.259 54.840 0.088 0.000 0.814 65 L CB 1.252 43.337 42.059 0.044 0.000 1.217 65 L HN 0.657 nan 8.230 nan 0.000 0.420 66 W N 2.552 123.927 121.300 0.125 0.000 2.294 66 W HA 0.311 4.968 4.660 -0.004 0.000 0.314 66 W C -0.037 176.550 176.519 0.113 0.000 1.044 66 W CA -0.312 57.099 57.345 0.109 0.000 1.284 66 W CB 1.246 30.737 29.460 0.053 0.000 1.231 66 W HN 0.300 nan 8.180 nan 0.000 0.419 67 D N 2.209 122.780 120.400 0.285 0.000 2.210 67 D HA 0.458 5.089 4.640 -0.016 0.000 0.249 67 D C -0.062 176.368 176.300 0.218 0.000 1.078 67 D CA 0.202 54.338 54.000 0.227 0.000 0.875 67 D CB 1.281 42.242 40.800 0.268 0.000 1.175 67 D HN 0.312 nan 8.370 nan 0.000 0.440 68 T N -0.621 114.021 114.554 0.147 0.000 2.883 68 T HA 0.456 4.797 4.350 -0.016 0.000 0.296 68 T C -0.203 174.559 174.700 0.103 0.000 1.117 68 T CA -0.939 61.235 62.100 0.123 0.000 1.006 68 T CB 1.294 70.195 68.868 0.055 0.000 1.191 68 T HN 0.127 nan 8.240 nan 0.000 0.508 69 S N -0.251 115.522 115.700 0.121 0.000 2.531 69 S HA 0.446 4.907 4.470 -0.016 0.000 0.279 69 S C 1.483 176.262 174.600 0.299 0.000 1.305 69 S CA -0.065 58.255 58.200 0.201 0.000 1.058 69 S CB -0.081 63.272 63.200 0.254 0.000 0.899 69 S HN 1.080 nan 8.310 nan 0.000 0.493 70 G N 3.018 112.007 108.800 0.315 0.000 3.026 70 G HA2 0.111 4.062 3.960 -0.016 0.000 0.208 70 G HA3 0.111 4.062 3.960 -0.016 0.000 0.208 70 G C 0.426 175.633 174.900 0.511 0.000 1.169 70 G CA -0.117 45.267 45.100 0.473 0.000 0.788 70 G HN 0.678 nan 8.290 nan 0.000 0.533 71 S N 0.213 116.170 115.700 0.429 0.000 2.562 71 S HA 0.408 4.868 4.470 -0.016 0.000 0.275 71 S C -1.052 173.712 174.600 0.274 0.000 1.281 71 S CA -1.347 57.056 58.200 0.338 0.000 1.045 71 S CB 1.735 65.153 63.200 0.363 0.000 0.962 71 S HN -0.065 nan 8.310 nan 0.000 0.503 72 P HA -0.101 nan 4.420 nan 0.000 0.219 72 P C 0.836 178.183 177.300 0.077 0.000 1.146 72 P CA 0.891 64.043 63.100 0.086 0.000 0.808 72 P CB -0.095 31.632 31.700 0.045 0.000 0.779 73 Y N -0.961 119.296 120.300 -0.071 0.000 2.256 73 Y HA -0.201 4.340 4.550 -0.017 0.000 0.288 73 Y C 1.079 176.744 175.900 -0.391 0.000 1.155 73 Y CA 1.595 59.539 58.100 -0.260 0.000 1.203 73 Y CB -0.541 37.697 38.460 -0.370 0.000 0.980 73 Y HN -0.024 nan 8.280 nan 0.000 0.530 74 Y N -0.159 120.226 120.300 0.141 0.000 2.658 74 Y HA 0.140 4.683 4.550 -0.013 0.000 0.276 74 Y C 1.336 177.257 175.900 0.034 0.000 1.167 74 Y CA -0.665 57.479 58.100 0.073 0.000 1.230 74 Y CB -0.317 38.242 38.460 0.165 0.000 1.144 74 Y HN 0.074 nan 8.280 nan 0.000 0.529 75 D N 0.032 120.488 120.400 0.092 0.000 2.221 75 D HA -0.162 4.469 4.640 -0.016 0.000 0.204 75 D C 1.368 177.669 176.300 0.002 0.000 0.982 75 D CA 1.195 55.227 54.000 0.053 0.000 0.857 75 D CB 0.085 40.898 40.800 0.021 0.000 0.934 75 D HN 0.324 nan 8.370 nan 0.000 0.475 76 N N -0.336 118.360 118.700 -0.007 0.000 2.415 76 N HA -0.054 4.677 4.740 -0.016 0.000 0.176 76 N C 1.638 177.121 175.510 -0.045 0.000 1.042 76 N CA 0.133 53.169 53.050 -0.024 0.000 0.902 76 N CB 0.520 38.989 38.487 -0.030 0.000 0.986 76 N HN 0.118 nan 8.380 nan 0.000 0.447 77 V N 0.518 120.425 119.914 -0.011 0.000 3.085 77 V HA 0.123 4.233 4.120 -0.016 0.000 0.245 77 V C 2.317 178.296 176.094 -0.192 0.000 1.114 77 V CA 0.434 62.684 62.300 -0.083 0.000 1.108 77 V CB 0.050 31.877 31.823 0.006 0.000 0.798 77 V HN 0.084 nan 8.190 nan 0.000 0.471 78 R N 0.880 121.309 120.500 -0.117 0.000 2.081 78 R HA -0.095 4.236 4.340 -0.016 0.000 0.235 78 R C -0.378 175.632 176.300 -0.484 0.000 1.131 78 R CA 2.078 58.056 56.100 -0.204 0.000 0.960 78 R CB -1.414 28.870 30.300 -0.027 0.000 0.856 78 R HN 0.455 nan 8.270 nan 0.000 0.436 79 P HA -0.124 nan 4.420 nan 0.000 0.219 79 P C 1.068 178.111 177.300 -0.429 0.000 1.146 79 P CA 1.087 63.798 63.100 -0.648 0.000 0.808 79 P CB -0.108 30.989 31.700 -1.005 0.000 0.779 80 L N -1.647 119.354 121.223 -0.369 0.000 2.265 80 L HA -0.173 4.157 4.340 -0.016 0.000 0.215 80 L C 2.133 178.748 176.870 -0.425 0.000 1.117 80 L CA 1.098 55.750 54.840 -0.314 0.000 0.782 80 L CB -1.047 40.822 42.059 -0.316 0.000 0.914 80 L HN 0.088 nan 8.230 nan 0.000 0.441 81 C N -1.048 117.915 119.300 -0.561 0.000 2.432 81 C HA -0.157 4.293 4.460 -0.016 0.000 0.282 81 C C 2.489 177.168 174.990 -0.519 0.000 1.388 81 C CA 0.080 58.698 59.018 -0.667 0.000 1.777 81 C CB -1.004 26.427 27.740 -0.514 0.000 1.882 81 C HN 0.465 nan 8.230 nan 0.000 0.520 82 Y N 1.782 121.943 120.300 -0.233 0.000 2.509 82 Y HA 0.016 4.557 4.550 -0.016 0.000 0.293 82 Y C 1.687 177.508 175.900 -0.132 0.000 1.133 82 Y CA 0.098 58.118 58.100 -0.134 0.000 1.283 82 Y CB -1.071 37.365 38.460 -0.041 0.000 1.001 82 Y HN 0.173 nan 8.280 nan 0.000 0.555 83 S N 1.757 117.431 115.700 -0.043 0.000 2.544 83 S HA -0.043 4.417 4.470 -0.016 0.000 0.290 83 S C 0.207 174.772 174.600 -0.058 0.000 1.276 83 S CA 0.138 58.312 58.200 -0.044 0.000 1.075 83 S CB 0.038 63.181 63.200 -0.094 0.000 0.849 83 S HN 0.397 nan 8.310 nan 0.000 0.494 84 D N 0.486 120.880 120.400 -0.009 0.000 2.981 84 D HA -0.141 4.490 4.640 -0.016 0.000 0.223 84 D C 0.142 176.451 176.300 0.016 0.000 1.151 84 D CA 1.272 55.273 54.000 0.001 0.000 0.827 84 D CB -1.841 38.955 40.800 -0.007 0.000 1.101 84 D HN 0.722 nan 8.370 nan 0.000 0.426 85 S N -0.692 115.025 115.700 0.030 0.000 2.617 85 S HA 0.376 4.836 4.470 -0.016 0.000 0.269 85 S C 0.878 175.514 174.600 0.062 0.000 1.292 85 S CA -0.649 57.587 58.200 0.060 0.000 1.010 85 S CB 2.142 65.400 63.200 0.095 0.000 0.944 85 S HN -0.050 nan 8.310 nan 0.000 0.536 86 D N 0.432 120.877 120.400 0.076 0.000 2.388 86 D HA 0.395 5.025 4.640 -0.016 0.000 0.208 86 D C 0.394 176.730 176.300 0.059 0.000 1.035 86 D CA 0.692 54.729 54.000 0.062 0.000 0.875 86 D CB 0.663 41.503 40.800 0.067 0.000 0.984 86 D HN 0.734 nan 8.370 nan 0.000 0.508 87 A N 0.187 123.052 122.820 0.075 0.000 2.594 87 A HA 0.482 4.793 4.320 -0.016 0.000 0.296 87 A C -1.336 176.301 177.584 0.089 0.000 1.056 87 A CA -0.580 51.495 52.037 0.064 0.000 0.693 87 A CB 1.312 20.342 19.000 0.049 0.000 1.278 87 A HN -0.122 nan 8.150 nan 0.000 0.408 88 V N 2.295 122.254 119.914 0.075 0.000 2.427 88 V HA 0.406 4.516 4.120 -0.016 0.000 0.286 88 V C -0.166 175.966 176.094 0.065 0.000 1.034 88 V CA -0.416 61.946 62.300 0.103 0.000 0.893 88 V CB 1.375 33.262 31.823 0.106 0.000 0.982 88 V HN 0.671 nan 8.190 nan 0.000 0.452 89 L N 5.865 127.123 121.223 0.059 0.000 2.270 89 L HA 0.435 4.766 4.340 -0.016 0.000 0.286 89 L C -0.115 176.758 176.870 0.005 0.000 1.059 89 L CA -0.196 54.650 54.840 0.010 0.000 0.839 89 L CB 0.827 42.869 42.059 -0.028 0.000 1.221 89 L HN 0.521 nan 8.230 nan 0.000 0.431 90 L N 3.993 125.231 121.223 0.026 0.000 2.407 90 L HA 0.226 4.556 4.340 -0.016 0.000 0.282 90 L C -0.275 176.633 176.870 0.063 0.000 1.110 90 L CA -0.108 54.742 54.840 0.017 0.000 0.863 90 L CB 0.382 42.492 42.059 0.086 0.000 1.207 90 L HN 0.713 nan 8.230 nan 0.000 0.454 91 C N 5.159 124.448 119.300 -0.017 0.000 2.365 91 C HA 0.660 5.110 4.460 -0.016 0.000 0.351 91 C C 0.020 175.097 174.990 0.146 0.000 1.240 91 C CA -0.718 58.313 59.018 0.021 0.000 2.062 91 C CB 0.541 28.250 27.740 -0.052 0.000 2.387 91 C HN 0.741 nan 8.230 nan 0.000 0.537 92 F N 0.082 120.049 119.950 0.029 0.000 2.664 92 F HA 0.697 5.215 4.527 -0.015 0.000 0.317 92 F C -1.022 174.817 175.800 0.066 0.000 1.108 92 F CA -1.181 56.853 58.000 0.056 0.000 0.957 92 F CB 0.894 39.944 39.000 0.083 0.000 1.365 92 F HN 0.361 nan 8.300 nan 0.000 0.475 93 D N 1.478 121.944 120.400 0.111 0.000 2.349 93 D HA 0.298 4.929 4.640 -0.016 0.000 0.232 93 D C 0.744 177.127 176.300 0.139 0.000 1.071 93 D CA -0.288 53.728 54.000 0.026 0.000 0.832 93 D CB 1.349 42.190 40.800 0.068 0.000 1.086 93 D HN 0.568 nan 8.370 nan 0.000 0.504 94 I N 2.794 123.372 120.570 0.014 0.000 2.335 94 I HA -0.244 3.916 4.170 -0.016 0.000 0.251 94 I C 2.239 178.442 176.117 0.143 0.000 1.129 94 I CA 1.374 62.757 61.300 0.137 0.000 1.402 94 I CB -0.266 37.773 38.000 0.066 0.000 1.069 94 I HN 0.487 nan 8.210 nan 0.000 0.424 95 S N -0.146 115.611 115.700 0.095 0.000 2.603 95 S HA 0.120 4.581 4.470 -0.016 0.000 0.220 95 S C 1.017 175.665 174.600 0.080 0.000 0.967 95 S CA -0.130 58.116 58.200 0.076 0.000 0.920 95 S CB -0.184 63.045 63.200 0.049 0.000 0.773 95 S HN 0.365 nan 8.310 nan 0.000 0.529 96 R N 1.557 122.125 120.500 0.113 0.000 2.639 96 R HA 0.282 4.612 4.340 -0.016 0.000 0.273 96 R C -2.741 173.632 176.300 0.121 0.000 1.732 96 R CA -1.677 54.484 56.100 0.101 0.000 1.586 96 R CB 1.142 31.496 30.300 0.091 0.000 1.263 96 R HN 0.164 nan 8.270 nan 0.000 0.615 97 P HA -0.111 nan 4.420 nan 0.000 0.280 97 P C 0.777 178.100 177.300 0.039 0.000 1.359 97 P CA 1.066 64.202 63.100 0.061 0.000 0.744 97 P CB 0.104 31.827 31.700 0.038 0.000 1.236 98 E N -0.754 119.482 120.200 0.060 0.000 2.290 98 E HA -0.042 4.298 4.350 -0.016 0.000 0.199 98 E C 1.759 178.409 176.600 0.082 0.000 0.912 98 E CA 1.061 57.492 56.400 0.053 0.000 0.924 98 E CB -1.414 28.317 29.700 0.051 0.000 0.901 98 E HN 0.365 nan 8.360 nan 0.000 0.487 99 T N -1.022 113.610 114.554 0.130 0.000 2.897 99 T HA -0.000 4.340 4.350 -0.016 0.000 0.271 99 T C 1.384 176.173 174.700 0.148 0.000 1.084 99 T CA 0.993 63.213 62.100 0.200 0.000 1.123 99 T CB -0.526 68.504 68.868 0.270 0.000 0.865 99 T HN 0.180 nan 8.240 nan 0.000 0.496 104 L N 1.336 122.659 121.223 0.167 0.000 2.189 104 L HA -0.100 4.230 4.340 -0.016 0.000 0.214 104 L C 2.909 179.855 176.870 0.127 0.000 1.097 104 L CA 2.776 57.735 54.840 0.199 0.000 0.764 104 L CB -1.164 40.926 42.059 0.052 0.000 0.900 104 L HN 0.632 nan 8.230 nan 0.000 0.436 105 K N 0.237 120.663 120.400 0.044 0.000 1.977 105 K HA -0.282 4.029 4.320 -0.016 0.000 0.218 105 K C 2.249 178.849 176.600 -0.000 0.000 1.051 105 K CA 2.155 58.449 56.287 0.012 0.000 0.953 105 K CB -1.087 31.403 32.500 -0.017 0.000 0.727 105 K HN 0.410 nan 8.250 nan 0.000 0.445 106 K N -1.091 119.265 120.400 -0.074 0.000 2.034 106 K HA -0.223 4.087 4.320 -0.016 0.000 0.214 106 K C 2.194 178.732 176.600 -0.103 0.000 1.051 106 K CA 2.356 58.536 56.287 -0.179 0.000 0.931 106 K CB -0.409 31.844 32.500 -0.412 0.000 0.715 106 K HN 0.697 nan 8.250 nan 0.000 0.446 107 W N 0.330 121.671 121.300 0.069 0.000 2.381 107 W HA -0.129 4.523 4.660 -0.013 0.000 0.301 107 W C 2.656 179.219 176.519 0.074 0.000 1.205 107 W CA 0.586 57.987 57.345 0.092 0.000 1.285 107 W CB -0.153 29.368 29.460 0.103 0.000 1.133 107 W HN 0.174 nan 8.180 nan 0.000 0.521 108 R N 0.378 121.038 120.500 0.267 0.000 2.081 108 R HA -0.100 4.230 4.340 -0.016 0.000 0.235 108 R C 1.999 178.358 176.300 0.098 0.000 1.131 108 R CA 2.222 58.412 56.100 0.150 0.000 0.960 108 R CB -1.186 29.169 30.300 0.093 0.000 0.856 108 R HN -0.036 nan 8.270 nan 0.000 0.436 109 T N 0.532 115.133 114.554 0.077 0.000 2.708 109 T HA -0.162 4.179 4.350 -0.016 0.000 0.266 109 T C 1.532 176.279 174.700 0.079 0.000 1.037 109 T CA 1.575 63.703 62.100 0.046 0.000 1.146 109 T CB -0.260 68.618 68.868 0.016 0.000 0.865 109 T HN 0.475 nan 8.240 nan 0.000 0.435 110 E N 0.664 120.951 120.200 0.145 0.000 2.058 110 E HA -0.145 4.196 4.350 -0.016 0.000 0.194 110 E C 2.130 178.871 176.600 0.236 0.000 0.997 110 E CA 1.187 57.751 56.400 0.273 0.000 0.801 110 E CB -0.272 29.640 29.700 0.353 0.000 0.746 110 E HN 0.512 nan 8.360 nan 0.000 0.450 111 I N 0.672 121.306 120.570 0.107 0.000 2.226 111 I HA -0.249 3.912 4.170 -0.016 0.000 0.245 111 I C 2.558 178.602 176.117 -0.121 0.000 1.100 111 I CA 0.510 61.716 61.300 -0.156 0.000 1.374 111 I CB -0.222 37.725 38.000 -0.089 0.000 1.057 111 I HN 0.231 nan 8.210 nan 0.000 0.413 112 L N 0.757 121.960 121.223 -0.034 0.000 2.046 112 L HA -0.225 4.105 4.340 -0.016 0.000 0.208 112 L C 1.963 178.795 176.870 -0.062 0.000 1.077 112 L CA 2.011 56.825 54.840 -0.043 0.000 0.747 112 L CB -0.647 41.399 42.059 -0.022 0.000 0.896 112 L HN 0.165 nan 8.230 nan 0.000 0.432 113 D N -1.337 119.025 120.400 -0.063 0.000 2.117 113 D HA -0.203 4.428 4.640 -0.016 0.000 0.197 113 D C 1.969 178.109 176.300 -0.267 0.000 0.987 113 D CA 1.780 55.671 54.000 -0.182 0.000 0.829 113 D CB -0.191 40.455 40.800 -0.257 0.000 0.961 113 D HN 0.451 nan 8.370 nan 0.000 0.460 114 Y N -1.087 119.178 120.300 -0.059 0.000 2.503 114 Y HA 0.166 4.707 4.550 -0.015 0.000 0.278 114 Y C 1.494 177.336 175.900 -0.096 0.000 1.111 114 Y CA 0.118 58.202 58.100 -0.028 0.000 1.270 114 Y CB 0.613 39.143 38.460 0.116 0.000 1.063 114 Y HN -0.025 nan 8.280 nan 0.000 0.548 115 C N 1.961 121.220 119.300 -0.069 0.000 3.202 115 C HA 0.330 4.781 4.460 -0.016 0.000 0.237 115 C C -1.490 173.441 174.990 -0.098 0.000 2.183 115 C CA -1.160 57.779 59.018 -0.131 0.000 1.352 115 C CB -0.623 26.865 27.740 -0.419 0.000 2.502 115 C HN 0.176 nan 8.230 nan 0.000 0.524 116 P HA -0.064 nan 4.420 nan 0.000 0.223 116 P C 1.146 178.427 177.300 -0.032 0.000 1.151 116 P CA 1.421 64.493 63.100 -0.048 0.000 0.787 116 P CB 0.037 31.711 31.700 -0.043 0.000 0.788 117 S N -2.410 113.275 115.700 -0.025 0.000 2.572 117 S HA 0.134 4.594 4.470 -0.016 0.000 0.228 117 S C 0.563 175.157 174.600 -0.009 0.000 0.963 117 S CA -0.330 57.862 58.200 -0.013 0.000 0.939 117 S CB -0.859 62.336 63.200 -0.007 0.000 0.804 117 S HN -0.061 nan 8.310 nan 0.000 0.480 118 T N 3.082 117.625 114.554 -0.017 0.000 2.867 118 T HA 0.461 4.801 4.350 -0.016 0.000 0.282 118 T C -0.074 174.623 174.700 -0.005 0.000 1.000 118 T CA -0.689 61.406 62.100 -0.008 0.000 1.042 118 T CB 1.131 69.991 68.868 -0.013 0.000 0.973 118 T HN 0.344 nan 8.240 nan 0.000 0.465 119 R N 1.144 121.649 120.500 0.008 0.000 2.594 119 R HA 0.491 4.821 4.340 -0.016 0.000 0.272 119 R C -0.722 175.587 176.300 0.016 0.000 1.074 119 R CA -0.478 55.629 56.100 0.012 0.000 1.105 119 R CB 0.378 30.689 30.300 0.017 0.000 1.008 119 R HN 0.307 nan 8.270 nan 0.000 0.472 120 V N 4.680 124.605 119.914 0.018 0.000 2.407 120 V HA 0.306 4.416 4.120 -0.016 0.000 0.291 120 V C -0.399 175.715 176.094 0.032 0.000 1.018 120 V CA -0.714 61.602 62.300 0.027 0.000 0.842 120 V CB 1.400 33.240 31.823 0.029 0.000 0.996 120 V HN 0.512 nan 8.190 nan 0.000 0.426 121 L N 5.453 126.693 121.223 0.028 0.000 2.296 121 L HA 0.586 4.917 4.340 -0.016 0.000 0.286 121 L C -0.555 176.346 176.870 0.053 0.000 1.023 121 L CA -0.712 54.142 54.840 0.022 0.000 0.812 121 L CB 1.619 43.661 42.059 -0.028 0.000 1.223 121 L HN 0.428 nan 8.230 nan 0.000 0.421 122 L N 5.078 126.372 121.223 0.117 0.000 2.276 122 L HA 0.493 4.824 4.340 -0.016 0.000 0.286 122 L C -0.528 176.472 176.870 0.218 0.000 1.061 122 L CA 0.095 55.074 54.840 0.231 0.000 0.807 122 L CB 0.810 43.065 42.059 0.328 0.000 1.177 122 L HN 0.346 nan 8.230 nan 0.000 0.429 123 I N 5.283 125.946 120.570 0.156 0.000 2.439 123 I HA 0.394 4.555 4.170 -0.016 0.000 0.283 123 I C 0.534 176.534 176.117 -0.194 0.000 1.023 123 I CA -0.427 60.827 61.300 -0.077 0.000 1.100 123 I CB 1.070 38.987 38.000 -0.138 0.000 1.238 123 I HN 0.683 nan 8.210 nan 0.000 0.445 124 G N 5.153 113.759 108.800 -0.323 0.000 2.356 124 G HA2 0.500 4.451 3.960 -0.016 0.000 0.298 124 G HA3 0.500 4.451 3.960 -0.016 0.000 0.298 124 G C -0.618 174.053 174.900 -0.382 0.000 1.145 124 G CA -0.101 44.605 45.100 -0.657 0.000 0.850 124 G HN 0.661 nan 8.290 nan 0.000 0.487 125 C N 1.078 120.151 119.300 -0.378 0.000 2.614 125 C HA 0.671 5.121 4.460 -0.016 0.000 0.320 125 C C 0.319 175.257 174.990 -0.086 0.000 1.200 125 C CA -0.888 58.033 59.018 -0.162 0.000 1.700 125 C CB 1.488 29.159 27.740 -0.114 0.000 2.275 125 C HN 0.956 nan 8.230 nan 0.000 0.492 126 K N -0.036 120.360 120.400 -0.007 0.000 3.181 126 K HA -0.178 4.133 4.320 -0.016 0.000 0.269 126 K C 0.892 177.513 176.600 0.034 0.000 1.097 126 K CA 0.771 57.079 56.287 0.036 0.000 0.783 126 K CB -2.000 30.520 32.500 0.032 0.000 1.267 126 K HN 1.044 nan 8.250 nan 0.000 0.484 127 T N -1.709 112.862 114.554 0.028 0.000 2.915 127 T HA -0.170 4.170 4.350 -0.016 0.000 0.269 127 T C 1.554 176.282 174.700 0.046 0.000 1.071 127 T CA 1.360 63.483 62.100 0.039 0.000 1.132 127 T CB -0.222 68.667 68.868 0.035 0.000 0.878 127 T HN 0.473 nan 8.240 nan 0.000 0.479 128 D N 1.981 122.412 120.400 0.053 0.000 2.271 128 D HA -0.153 4.477 4.640 -0.016 0.000 0.207 128 D C 1.867 178.208 176.300 0.068 0.000 0.983 128 D CA 0.787 54.825 54.000 0.064 0.000 0.878 128 D CB -0.495 40.370 40.800 0.110 0.000 0.920 128 D HN 0.430 nan 8.370 nan 0.000 0.479 129 L N -0.158 121.103 121.223 0.063 0.000 2.552 129 L HA 0.061 4.392 4.340 -0.016 0.000 0.227 129 L C 2.697 179.597 176.870 0.049 0.000 1.146 129 L CA 0.100 54.972 54.840 0.053 0.000 0.858 129 L CB -0.182 41.904 42.059 0.045 0.000 0.969 129 L HN -0.119 nan 8.230 nan 0.000 0.451 130 R N -0.060 120.472 120.500 0.053 0.000 2.127 130 R HA -0.119 4.212 4.340 -0.016 0.000 0.238 130 R C 1.579 177.904 176.300 0.042 0.000 1.134 130 R CA 1.792 57.923 56.100 0.052 0.000 0.975 130 R CB -0.349 29.986 30.300 0.057 0.000 0.865 130 R HN 0.411 nan 8.270 nan 0.000 0.447 131 T N -2.683 111.894 114.554 0.039 0.000 3.215 131 T HA 0.101 4.442 4.350 -0.016 0.000 0.271 131 T C -0.427 174.293 174.700 0.033 0.000 1.012 131 T CA -0.571 61.548 62.100 0.032 0.000 0.899 131 T CB 0.182 69.066 68.868 0.026 0.000 1.089 131 T HN -0.090 nan 8.240 nan 0.000 0.552 132 D N 0.952 121.374 120.400 0.037 0.000 2.317 132 D HA 0.323 4.953 4.640 -0.016 0.000 0.234 132 D C 1.042 177.358 176.300 0.027 0.000 1.112 132 D CA -0.786 53.235 54.000 0.035 0.000 0.840 132 D CB 1.166 41.988 40.800 0.036 0.000 1.078 132 D HN 0.007 nan 8.370 nan 0.000 0.486 133 L N 3.322 124.559 121.223 0.024 0.000 2.083 133 L HA -0.088 4.243 4.340 -0.016 0.000 0.209 133 L C 1.905 178.786 176.870 0.018 0.000 1.083 133 L CA 1.575 56.426 54.840 0.020 0.000 0.752 133 L CB -0.400 41.670 42.059 0.018 0.000 0.899 133 L HN 0.424 nan 8.230 nan 0.000 0.433 134 S N -1.251 114.459 115.700 0.016 0.000 2.356 134 S HA -0.185 4.275 4.470 -0.016 0.000 0.223 134 S C 1.811 176.420 174.600 0.015 0.000 1.032 134 S CA 1.731 59.939 58.200 0.013 0.000 1.005 134 S CB -0.641 62.565 63.200 0.010 0.000 0.867 134 S HN 0.557 nan 8.310 nan 0.000 0.449 135 T N 3.255 117.820 114.554 0.017 0.000 2.635 135 T HA -0.051 4.289 4.350 -0.016 0.000 0.267 135 T C 1.772 176.486 174.700 0.024 0.000 1.040 135 T CA 1.214 63.326 62.100 0.021 0.000 1.156 135 T CB -0.565 68.319 68.868 0.026 0.000 0.863 135 T HN 0.241 nan 8.240 nan 0.000 0.430 136 L N -0.113 121.125 121.223 0.024 0.000 2.056 136 L HA -0.049 4.281 4.340 -0.016 0.000 0.207 136 L C 2.751 179.634 176.870 0.020 0.000 1.078 136 L CA 1.227 56.081 54.840 0.024 0.000 0.749 136 L CB -0.521 41.552 42.059 0.024 0.000 0.901 136 L HN 0.311 nan 8.230 nan 0.000 0.433 137 M N -0.213 119.398 119.600 0.018 0.000 2.099 137 M HA -0.190 4.280 4.480 -0.016 0.000 0.262 137 M C 2.759 179.068 176.300 0.015 0.000 1.067 137 M CA 2.253 57.562 55.300 0.015 0.000 1.124 137 M CB -0.625 31.983 32.600 0.013 0.000 1.353 137 M HN 0.373 nan 8.290 nan 0.000 0.410 138 E N 0.765 120.974 120.200 0.015 0.000 2.085 138 E HA -0.168 4.172 4.350 -0.016 0.000 0.194 138 E C 1.765 178.376 176.600 0.017 0.000 0.994 138 E CA 1.488 57.897 56.400 0.015 0.000 0.801 138 E CB -1.216 28.493 29.700 0.014 0.000 0.743 138 E HN 0.572 nan 8.360 nan 0.000 0.453 139 L N 0.291 121.527 121.223 0.020 0.000 2.093 139 L HA -0.113 4.217 4.340 -0.016 0.000 0.208 139 L C 2.909 179.791 176.870 0.020 0.000 1.085 139 L CA 1.570 56.424 54.840 0.023 0.000 0.755 139 L CB -0.156 41.921 42.059 0.029 0.000 0.904 139 L HN 0.444 nan 8.230 nan 0.000 0.435 140 S N -1.633 114.077 115.700 0.018 0.000 2.428 140 S HA -0.225 4.235 4.470 -0.016 0.000 0.230 140 S C 2.110 176.718 174.600 0.013 0.000 1.014 140 S CA 1.210 59.419 58.200 0.016 0.000 0.957 140 S CB -0.379 62.830 63.200 0.015 0.000 0.784 140 S HN 0.541 nan 8.310 nan 0.000 0.499 141 H N 0.364 119.441 119.070 0.013 0.000 2.421 141 H HA 0.166 4.712 4.556 -0.016 0.000 0.298 141 H C 1.698 177.032 175.328 0.011 0.000 1.087 141 H CA 1.742 57.796 56.048 0.011 0.000 1.330 141 H CB -0.346 29.422 29.762 0.011 0.000 1.388 141 H HN 0.748 nan 8.280 nan 0.000 0.526 142 Q N -0.016 119.791 119.800 0.012 0.000 2.247 142 Q HA 0.177 4.508 4.340 -0.016 0.000 0.205 142 Q C 0.178 176.184 176.000 0.011 0.000 0.896 142 Q CA -0.078 55.732 55.803 0.011 0.000 0.950 142 Q CB 0.316 29.062 28.738 0.013 0.000 1.054 142 Q HN 0.465 nan 8.270 nan 0.000 0.482 143 K N 0.769 121.176 120.400 0.011 0.000 3.077 143 K HA -0.247 4.063 4.320 -0.016 0.000 0.264 143 K C -0.505 176.102 176.600 0.012 0.000 1.008 143 K CA 0.679 56.972 56.287 0.010 0.000 0.740 143 K CB -1.085 31.419 32.500 0.008 0.000 1.273 143 K HN 0.407 nan 8.250 nan 0.000 0.477 144 Q N -1.079 118.730 119.800 0.015 0.000 2.445 144 Q HA 0.799 5.130 4.340 -0.016 0.000 0.281 144 Q C -1.028 174.986 176.000 0.024 0.000 1.101 144 Q CA -0.657 55.158 55.803 0.019 0.000 0.833 144 Q CB 2.406 31.157 28.738 0.022 0.000 1.416 144 Q HN 0.319 nan 8.270 nan 0.000 0.451 145 A N 1.162 123.999 122.820 0.028 0.000 2.498 145 A HA 0.753 5.064 4.320 -0.016 0.000 0.298 145 A C -2.689 174.924 177.584 0.048 0.000 1.075 145 A CA -1.596 50.462 52.037 0.035 0.000 0.714 145 A CB 0.984 20.003 19.000 0.032 0.000 1.299 145 A HN 0.429 nan 8.150 nan 0.000 0.407 146 P HA 0.106 nan 4.420 nan 0.000 0.266 146 P C -0.153 177.203 177.300 0.093 0.000 1.195 146 P CA -0.043 63.104 63.100 0.079 0.000 0.768 146 P CB 0.186 31.932 31.700 0.076 0.000 0.838 147 I N 1.754 122.402 120.570 0.130 0.000 2.741 147 I HA -0.065 4.095 4.170 -0.016 0.000 0.288 147 I C 1.399 177.602 176.117 0.143 0.000 1.192 147 I CA 0.777 62.162 61.300 0.141 0.000 1.426 147 I CB -0.502 37.656 38.000 0.262 0.000 1.367 147 I HN 0.449 nan 8.210 nan 0.000 0.563 148 S N 6.629 122.389 115.700 0.100 0.000 2.655 148 S HA 0.114 4.574 4.470 -0.016 0.000 0.265 148 S C 0.999 175.696 174.600 0.162 0.000 1.240 148 S CA -0.310 57.966 58.200 0.127 0.000 0.986 148 S CB 0.840 64.096 63.200 0.093 0.000 0.985 148 S HN 0.576 nan 8.310 nan 0.000 0.562 149 Y N 0.775 121.144 120.300 0.116 0.000 2.200 149 Y HA -0.028 4.512 4.550 -0.016 0.000 0.290 149 Y C 2.626 178.580 175.900 0.090 0.000 1.137 149 Y CA 2.147 60.366 58.100 0.198 0.000 1.163 149 Y CB -0.763 37.805 38.460 0.180 0.000 0.988 149 Y HN 0.704 nan 8.280 nan 0.000 0.518 150 E N -0.037 120.161 120.200 -0.003 0.000 2.107 150 E HA -0.197 4.144 4.350 -0.016 0.000 0.191 150 E C 2.083 178.564 176.600 -0.198 0.000 0.982 150 E CA 1.270 57.596 56.400 -0.123 0.000 0.809 150 E CB -0.304 29.410 29.700 0.024 0.000 0.756 150 E HN 0.716 nan 8.360 nan 0.000 0.459 151 Q N -0.647 119.068 119.800 -0.143 0.000 2.135 151 Q HA -0.118 4.212 4.340 -0.016 0.000 0.204 151 Q C 2.505 178.311 176.000 -0.323 0.000 0.981 151 Q CA 1.399 57.100 55.803 -0.170 0.000 0.856 151 Q CB -0.358 28.325 28.738 -0.092 0.000 0.902 151 Q HN 0.520 nan 8.270 nan 0.000 0.425 152 G N -0.070 108.408 108.800 -0.538 0.000 2.421 152 G HA2 -0.215 3.736 3.960 -0.016 0.000 0.217 152 G HA3 -0.215 3.736 3.960 -0.016 0.000 0.217 152 G C 1.438 175.651 174.900 -1.145 0.000 1.143 152 G CA 0.773 45.183 45.100 -1.150 0.000 0.784 152 G HN 0.365 nan 8.290 nan 0.000 0.541 153 C N 1.007 119.844 119.300 -0.772 0.000 2.429 153 C HA 0.170 4.621 4.460 -0.016 0.000 0.277 153 C C 3.516 178.371 174.990 -0.224 0.000 1.262 153 C CA 0.822 59.631 59.018 -0.347 0.000 1.733 153 C CB -0.927 26.649 27.740 -0.272 0.000 2.010 153 C HN 0.551 nan 8.230 nan 0.000 0.483 154 A N 0.518 123.202 122.820 -0.227 0.000 1.898 154 A HA -0.085 4.225 4.320 -0.016 0.000 0.216 154 A C 2.020 179.515 177.584 -0.150 0.000 1.181 154 A CA 1.506 53.453 52.037 -0.150 0.000 0.620 154 A CB -0.579 18.343 19.000 -0.129 0.000 0.819 154 A HN 0.593 nan 8.150 nan 0.000 0.442 155 I N -0.176 120.268 120.570 -0.211 0.000 2.226 155 I HA -0.279 3.882 4.170 -0.016 0.000 0.245 155 I C 2.979 179.016 176.117 -0.134 0.000 1.100 155 I CA 0.980 62.161 61.300 -0.198 0.000 1.374 155 I CB -0.361 37.457 38.000 -0.303 0.000 1.057 155 I HN 0.357 nan 8.210 nan 0.000 0.413 156 A N 0.864 123.612 122.820 -0.121 0.000 1.883 156 A HA -0.306 4.005 4.320 -0.016 0.000 0.217 156 A C 2.365 179.939 177.584 -0.017 0.000 1.186 156 A CA 2.313 54.340 52.037 -0.017 0.000 0.624 156 A CB -0.573 18.459 19.000 0.054 0.000 0.822 156 A HN 0.376 nan 8.150 nan 0.000 0.444 157 K N -0.571 119.806 120.400 -0.038 0.000 2.025 157 K HA -0.205 4.105 4.320 -0.016 0.000 0.207 157 K C 2.322 178.905 176.600 -0.029 0.000 1.049 157 K CA 1.621 57.892 56.287 -0.027 0.000 0.933 157 K CB -0.230 32.252 32.500 -0.031 0.000 0.714 157 K HN 0.577 nan 8.250 nan 0.000 0.438 158 Q N 0.461 120.234 119.800 -0.045 0.000 2.135 158 Q HA -0.127 4.204 4.340 -0.016 0.000 0.204 158 Q C 1.431 177.412 176.000 -0.031 0.000 0.981 158 Q CA 1.523 57.300 55.803 -0.043 0.000 0.856 158 Q CB -0.007 28.695 28.738 -0.060 0.000 0.902 158 Q HN 0.397 nan 8.270 nan 0.000 0.425 159 L N -0.463 120.743 121.223 -0.028 0.000 2.592 159 L HA 0.254 4.585 4.340 -0.016 0.000 0.227 159 L C 0.966 177.839 176.870 0.006 0.000 1.127 159 L CA 0.281 55.117 54.840 -0.007 0.000 0.884 159 L CB -0.189 41.872 42.059 0.002 0.000 1.065 159 L HN 0.548 nan 8.230 nan 0.000 0.457 160 G N 1.170 109.970 108.800 0.000 0.000 2.273 160 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.280 160 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.280 160 G C 0.313 175.221 174.900 0.014 0.000 1.047 160 G CA 0.286 45.389 45.100 0.005 0.000 0.869 160 G HN 0.511 nan 8.290 nan 0.000 0.502 161 A N -0.760 122.074 122.820 0.022 0.000 2.316 161 A HA 0.763 5.074 4.320 -0.016 0.000 0.284 161 A C 1.095 178.699 177.584 0.033 0.000 1.115 161 A CA 0.771 52.829 52.037 0.036 0.000 0.812 161 A CB 0.703 19.740 19.000 0.062 0.000 1.064 161 A HN 0.625 nan 8.150 nan 0.000 0.489 162 E N 1.158 121.377 120.200 0.031 0.000 2.150 162 E HA 0.004 4.345 4.350 -0.016 0.000 0.193 162 E C 0.219 176.840 176.600 0.036 0.000 0.985 162 E CA 1.051 57.467 56.400 0.027 0.000 0.814 162 E CB 0.076 29.789 29.700 0.021 0.000 0.752 162 E HN 0.641 nan 8.360 nan 0.000 0.466 163 I N -0.934 119.666 120.570 0.050 0.000 2.984 163 I HA 0.220 4.380 4.170 -0.016 0.000 0.303 163 I C -1.997 174.194 176.117 0.122 0.000 1.381 163 I CA -1.118 60.222 61.300 0.067 0.000 0.988 163 I CB 1.722 39.743 38.000 0.034 0.000 1.307 163 I HN -0.088 nan 8.210 nan 0.000 0.460 164 Y N 6.565 126.860 120.300 -0.008 0.000 2.335 164 Y HA 0.775 5.316 4.550 -0.014 0.000 0.338 164 Y C -1.715 174.203 175.900 0.029 0.000 0.977 164 Y CA -0.586 57.512 58.100 -0.003 0.000 1.114 164 Y CB 1.137 39.560 38.460 -0.062 0.000 1.182 164 Y HN 0.372 nan 8.280 nan 0.000 0.463 165 L N 5.896 126.765 121.223 -0.591 0.000 2.354 165 L HA 0.665 4.996 4.340 -0.016 0.000 0.264 165 L C -1.042 175.390 176.870 -0.730 0.000 1.008 165 L CA -0.917 53.618 54.840 -0.508 0.000 0.819 165 L CB 2.503 44.400 42.059 -0.271 0.000 1.339 165 L HN 0.727 nan 8.230 nan 0.000 0.420 166 E N 0.444 120.387 120.200 -0.430 0.000 2.413 166 E HA 0.854 5.194 4.350 -0.016 0.000 0.277 166 E C -1.101 175.419 176.600 -0.134 0.000 0.958 166 E CA -0.938 55.283 56.400 -0.298 0.000 0.779 166 E CB 2.666 32.242 29.700 -0.207 0.000 1.278 166 E HN 0.648 nan 8.360 nan 0.000 0.456 167 G N 0.044 108.789 108.800 -0.090 0.000 2.619 167 G HA2 0.489 4.439 3.960 -0.016 0.000 0.305 167 G HA3 0.489 4.439 3.960 -0.016 0.000 0.305 167 G C -1.567 173.327 174.900 -0.010 0.000 1.330 167 G CA -0.277 44.800 45.100 -0.037 0.000 0.789 167 G HN 0.584 nan 8.290 nan 0.000 0.487 168 S N -1.041 114.665 115.700 0.010 0.000 2.779 168 S HA 0.576 5.037 4.470 -0.016 0.000 0.293 168 S C 1.000 175.631 174.600 0.051 0.000 1.150 168 S CA 0.652 58.874 58.200 0.037 0.000 1.057 168 S CB 1.176 64.389 63.200 0.022 0.000 1.021 168 S HN 1.732 nan 8.310 nan 0.000 0.485 169 A N 4.379 127.271 122.820 0.121 0.000 2.015 169 A HA 0.111 4.422 4.320 -0.016 0.000 0.219 169 A C 1.498 179.131 177.584 0.082 0.000 1.163 169 A CA 0.977 53.121 52.037 0.177 0.000 0.646 169 A CB -0.662 18.516 19.000 0.298 0.000 0.806 169 A HN 0.948 nan 8.150 nan 0.000 0.448 170 F N 0.975 120.780 119.950 -0.241 0.000 2.149 170 F HA -0.099 4.418 4.527 -0.017 0.000 0.294 170 F C 2.479 178.047 175.800 -0.386 0.000 1.095 170 F CA 1.870 59.453 58.000 -0.695 0.000 1.276 170 F CB 0.211 38.877 39.000 -0.558 0.000 1.023 170 F HN 0.297 nan 8.300 nan 0.000 0.480 171 T N -3.741 110.574 114.554 -0.399 0.000 3.023 171 T HA 0.180 4.521 4.350 -0.016 0.000 0.253 171 T C 0.581 175.134 174.700 -0.246 0.000 1.038 171 T CA 0.334 62.176 62.100 -0.430 0.000 0.962 171 T CB 0.173 68.871 68.868 -0.284 0.000 1.018 171 T HN 0.084 nan 8.240 nan 0.000 0.521 172 S N 0.654 116.257 115.700 -0.161 0.000 2.356 172 S HA 0.271 4.732 4.470 -0.016 0.000 0.171 172 S C 0.562 175.119 174.600 -0.071 0.000 1.399 172 S CA -0.585 57.549 58.200 -0.111 0.000 1.225 172 S CB 0.875 64.026 63.200 -0.080 0.000 1.271 172 S HN 0.433 nan 8.310 nan 0.000 0.427 173 E N 2.956 123.099 120.200 -0.094 0.000 2.108 173 E HA -0.283 4.058 4.350 -0.016 0.000 0.203 173 E C 1.767 178.286 176.600 -0.136 0.000 1.022 173 E CA 1.819 58.163 56.400 -0.093 0.000 0.823 173 E CB -0.042 29.553 29.700 -0.174 0.000 0.744 173 E HN 0.721 nan 8.360 nan 0.000 0.456 174 K N 0.273 120.576 120.400 -0.163 0.000 2.063 174 K HA -0.172 4.139 4.320 -0.016 0.000 0.208 174 K C 2.286 178.878 176.600 -0.013 0.000 1.048 174 K CA 1.787 57.994 56.287 -0.135 0.000 0.928 174 K CB -0.241 32.193 32.500 -0.110 0.000 0.713 174 K HN 0.180 nan 8.250 nan 0.000 0.442 175 S N 0.516 116.210 115.700 -0.009 0.000 2.399 175 S HA -0.124 4.337 4.470 -0.016 0.000 0.231 175 S C 1.942 176.585 174.600 0.073 0.000 1.022 175 S CA 0.966 59.173 58.200 0.012 0.000 0.983 175 S CB -0.339 62.852 63.200 -0.015 0.000 0.803 175 S HN 0.240 nan 8.310 nan 0.000 0.480 176 I N 2.397 123.050 120.570 0.138 0.000 2.233 176 I HA -0.083 4.077 4.170 -0.016 0.000 0.243 176 I C 2.594 178.945 176.117 0.391 0.000 1.093 176 I CA 1.350 62.806 61.300 0.260 0.000 1.380 176 I CB -1.935 36.224 38.000 0.265 0.000 1.067 176 I HN 0.470 nan 8.210 nan 0.000 0.413 177 H N -0.349 118.796 119.070 0.124 0.000 2.387 177 H HA -0.147 4.399 4.556 -0.017 0.000 0.299 177 H C 2.514 177.917 175.328 0.125 0.000 1.099 177 H CA 1.542 57.662 56.048 0.120 0.000 1.315 177 H CB 0.190 29.978 29.762 0.044 0.000 1.380 177 H HN 0.244 nan 8.280 nan 0.000 0.513 178 S N 0.520 116.337 115.700 0.195 0.000 2.356 178 S HA -0.132 4.329 4.470 -0.016 0.000 0.223 178 S C 2.260 176.885 174.600 0.041 0.000 1.032 178 S CA 0.929 59.182 58.200 0.089 0.000 1.005 178 S CB -0.285 62.937 63.200 0.037 0.000 0.867 178 S HN 0.255 nan 8.310 nan 0.000 0.449 179 I N 0.154 120.727 120.570 0.005 0.000 2.151 179 I HA -0.228 3.933 4.170 -0.016 0.000 0.243 179 I C 1.852 177.817 176.117 -0.253 0.000 1.080 179 I CA 1.692 62.891 61.300 -0.170 0.000 1.339 179 I CB -0.412 37.411 38.000 -0.295 0.000 1.039 179 I HN 0.315 nan 8.210 nan 0.000 0.409 180 F N -0.010 119.927 119.950 -0.022 0.000 2.416 180 F HA -0.013 4.510 4.527 -0.006 0.000 0.296 180 F C 2.614 178.401 175.800 -0.021 0.000 1.099 180 F CA 0.721 58.702 58.000 -0.032 0.000 1.427 180 F CB -0.366 38.594 39.000 -0.067 0.000 1.079 180 F HN -0.133 nan 8.300 nan 0.000 0.536 181 R N 0.101 120.684 120.500 0.138 0.000 2.075 181 R HA -0.122 4.208 4.340 -0.016 0.000 0.232 181 R C 1.992 178.317 176.300 0.042 0.000 1.126 181 R CA 1.999 58.147 56.100 0.081 0.000 0.963 181 R CB -0.453 29.891 30.300 0.074 0.000 0.858 181 R HN 0.151 nan 8.270 nan 0.000 0.435 182 T N 0.552 115.113 114.554 0.012 0.000 2.737 182 T HA -0.088 4.252 4.350 -0.016 0.000 0.265 182 T C 1.866 176.554 174.700 -0.019 0.000 1.038 182 T CA 1.237 63.331 62.100 -0.009 0.000 1.144 182 T CB -0.401 68.450 68.868 -0.028 0.000 0.866 182 T HN 0.420 nan 8.240 nan 0.000 0.434 183 A N 1.744 124.530 122.820 -0.057 0.000 1.903 183 A HA -0.185 4.125 4.320 -0.016 0.000 0.219 183 A C 2.615 180.208 177.584 0.016 0.000 1.191 183 A CA 2.295 54.303 52.037 -0.048 0.000 0.638 183 A CB -1.111 17.813 19.000 -0.127 0.000 0.823 183 A HN 0.456 nan 8.150 nan 0.000 0.451 184 S N -0.072 115.656 115.700 0.047 0.000 2.370 184 S HA -0.213 4.248 4.470 -0.016 0.000 0.226 184 S C 2.004 176.628 174.600 0.039 0.000 1.033 184 S CA 1.926 60.160 58.200 0.058 0.000 1.011 184 S CB -0.534 62.706 63.200 0.067 0.000 0.852 184 S HN 0.819 nan 8.310 nan 0.000 0.457 185 M N 0.026 119.643 119.600 0.030 0.000 2.492 185 M HA 0.176 4.646 4.480 -0.016 0.000 0.262 185 M C 1.587 177.899 176.300 0.020 0.000 1.090 185 M CA 1.212 56.526 55.300 0.024 0.000 1.110 185 M CB -0.499 32.114 32.600 0.021 0.000 1.407 185 M HN 0.127 nan 8.290 nan 0.000 0.470 186 L N 0.310 121.543 121.223 0.017 0.000 2.095 186 L HA -0.059 4.271 4.340 -0.016 0.000 0.204 186 L C 2.169 179.051 176.870 0.022 0.000 1.080 186 L CA 0.704 55.553 54.840 0.016 0.000 0.759 186 L CB -0.464 41.600 42.059 0.009 0.000 0.914 186 L HN 0.492 nan 8.230 nan 0.000 0.439 187 C N -0.130 119.187 119.300 0.028 0.000 2.539 187 C HA 0.201 4.652 4.460 -0.016 0.000 0.271 187 C C 1.146 176.156 174.990 0.033 0.000 1.412 187 C CA -0.194 58.845 59.018 0.034 0.000 1.729 187 C CB -1.559 26.209 27.740 0.047 0.000 1.739 187 C HN 0.222 nan 8.230 nan 0.000 0.570 188 L N 0.000 121.240 121.223 0.029 0.000 2.949 188 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 188 L CA 0.000 54.856 54.840 0.026 0.000 0.813 188 L CB 0.000 42.075 42.059 0.027 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502