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 3f4v_1_A DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.679 175.510 0.282 0.000 1.280 5 N CA 0.000 53.152 53.050 0.170 0.000 0.885 5 N CB 0.000 38.570 38.487 0.139 0.000 1.341 6 W N 3.265 124.617 121.300 0.088 0.000 2.595 6 W HA 0.174 4.814 4.660 -0.033 0.000 0.257 6 W C 0.448 177.181 176.519 0.357 0.000 1.267 6 W CA 0.384 57.842 57.345 0.188 0.000 1.300 6 W CB -1.007 28.571 29.460 0.197 0.000 1.120 6 W HN 0.467 nan 8.180 nan 0.000 0.618 7 L N 1.697 123.019 121.223 0.165 0.000 2.395 7 L HA 0.209 4.529 4.340 -0.033 0.000 0.218 7 L C 1.910 178.853 176.870 0.121 0.000 1.130 7 L CA 0.869 55.681 54.840 -0.048 0.000 0.826 7 L CB -1.315 40.581 42.059 -0.272 0.000 0.941 7 L HN 0.175 nan 8.230 nan 0.000 0.451 8 G N 0.627 109.512 108.800 0.142 0.000 2.356 8 G HA2 -0.217 3.724 3.960 -0.033 0.000 0.296 8 G HA3 -0.217 3.724 3.960 -0.033 0.000 0.296 8 G C 1.015 175.949 174.900 0.056 0.000 1.022 8 G CA 0.521 45.686 45.100 0.109 0.000 0.961 8 G HN 0.689 nan 8.290 nan 0.000 0.510 9 G N -2.071 106.743 108.800 0.023 0.000 2.179 9 G HA2 -0.243 3.697 3.960 -0.033 0.000 0.260 9 G HA3 -0.243 3.697 3.960 -0.033 0.000 0.260 9 G C 0.491 175.367 174.900 -0.040 0.000 0.977 9 G CA 0.558 45.650 45.100 -0.013 0.000 0.641 9 G HN 1.337 nan 8.290 nan 0.000 0.533 10 L N 1.243 122.443 121.223 -0.037 0.000 2.371 10 L HA 0.663 4.983 4.340 -0.033 0.000 0.272 10 L C 0.867 177.657 176.870 -0.134 0.000 1.124 10 L CA 0.326 55.140 54.840 -0.044 0.000 0.816 10 L CB 1.529 43.612 42.059 0.040 0.000 1.129 10 L HN 0.632 nan 8.230 nan 0.000 0.448 11 S N 1.381 117.041 115.700 -0.067 0.000 2.655 11 S HA 0.342 4.793 4.470 -0.033 0.000 0.266 11 S C 0.271 174.884 174.600 0.022 0.000 1.149 11 S CA -1.036 57.090 58.200 -0.123 0.000 0.818 11 S CB 1.388 64.523 63.200 -0.108 0.000 1.130 11 S HN 0.572 nan 8.310 nan 0.000 0.476 12 R N 0.164 120.641 120.500 -0.038 0.000 2.120 12 R HA -0.019 4.302 4.340 -0.033 0.000 0.234 12 R C 2.388 178.784 176.300 0.160 0.000 1.123 12 R CA 1.479 57.642 56.100 0.106 0.000 0.975 12 R CB -0.847 29.462 30.300 0.015 0.000 0.866 12 R HN 0.768 nan 8.270 nan 0.000 0.446 13 A N 0.858 123.716 122.820 0.063 0.000 2.070 13 A HA -0.070 4.231 4.320 -0.033 0.000 0.220 13 A C 2.137 179.724 177.584 0.004 0.000 1.159 13 A CA 1.556 53.615 52.037 0.037 0.000 0.656 13 A CB -0.304 18.698 19.000 0.003 0.000 0.800 13 A HN 0.381 nan 8.150 nan 0.000 0.453 14 A N -1.827 120.982 122.820 -0.018 0.000 2.208 14 A HA 0.474 4.775 4.320 -0.033 0.000 0.209 14 A C 0.376 177.665 177.584 -0.492 0.000 1.161 14 A CA 0.121 52.024 52.037 -0.223 0.000 0.782 14 A CB -0.226 18.607 19.000 -0.279 0.000 0.816 14 A HN 0.341 nan 8.150 nan 0.000 0.477 15 F N -1.008 118.896 119.950 -0.077 0.000 2.575 15 F HA 0.527 5.035 4.527 -0.032 0.000 0.330 15 F C -2.273 173.484 175.800 -0.072 0.000 1.056 15 F CA -2.685 55.202 58.000 -0.188 0.000 0.964 15 F CB 0.794 39.576 39.000 -0.364 0.000 1.258 15 F HN -0.200 nan 8.300 nan 0.000 0.484 16 P HA 0.033 nan 4.420 nan 0.000 0.268 16 P C -1.152 176.287 177.300 0.230 0.000 1.208 16 P CA -0.328 62.876 63.100 0.174 0.000 0.777 16 P CB 0.383 32.221 31.700 0.229 0.000 0.875 17 K N 3.167 123.669 120.400 0.170 0.000 2.484 17 K HA 0.044 4.344 4.320 -0.033 0.000 0.280 17 K C 0.816 177.528 176.600 0.187 0.000 1.013 17 K CA 0.485 56.869 56.287 0.162 0.000 1.029 17 K CB -0.102 32.467 32.500 0.116 0.000 0.902 17 K HN 0.318 nan 8.250 nan 0.000 0.481 18 R N 0.259 120.872 120.500 0.188 0.000 3.954 18 R HA -0.218 4.103 4.340 -0.033 0.000 0.422 18 R C -0.134 176.269 176.300 0.172 0.000 1.091 18 R CA 0.475 56.674 56.100 0.164 0.000 1.168 18 R CB -2.899 27.477 30.300 0.127 0.000 1.752 18 R HN 0.630 nan 8.270 nan 0.000 0.547 19 F N 1.298 121.287 119.950 0.066 0.000 2.607 19 F HA 0.121 4.629 4.527 -0.032 0.000 0.374 19 F C 0.828 176.554 175.800 -0.122 0.000 1.104 19 F CA 0.213 58.194 58.000 -0.032 0.000 1.296 19 F CB 0.666 39.651 39.000 -0.025 0.000 1.085 19 F HN -0.171 nan 8.300 nan 0.000 0.584 20 V N 7.499 126.988 119.914 -0.709 0.000 2.407 20 V HA 0.235 4.336 4.120 -0.033 0.000 0.278 20 V C -0.424 175.185 176.094 -0.810 0.000 1.037 20 V CA -0.493 61.487 62.300 -0.534 0.000 0.900 20 V CB 0.865 32.413 31.823 -0.459 0.000 0.983 20 V HN 0.505 nan 8.190 nan 0.000 0.459 21 F N 2.889 122.653 119.950 -0.310 0.000 2.458 21 F HA 0.818 5.326 4.527 -0.033 0.000 0.336 21 F C 0.742 176.319 175.800 -0.371 0.000 1.114 21 F CA -0.173 57.667 58.000 -0.266 0.000 0.987 21 F CB 2.147 41.121 39.000 -0.044 0.000 1.130 21 F HN 0.620 nan 8.300 nan 0.000 0.458 22 G N 0.524 108.977 108.800 -0.579 0.000 2.766 22 G HA2 0.659 4.599 3.960 -0.033 0.000 0.288 22 G HA3 0.659 4.599 3.960 -0.033 0.000 0.288 22 G C -1.214 173.306 174.900 -0.633 0.000 1.408 22 G CA -0.746 43.932 45.100 -0.704 0.000 0.852 22 G HN 0.626 nan 8.290 nan 0.000 0.487 23 T N -3.073 111.178 114.554 -0.504 0.000 2.926 23 T HA 0.786 5.117 4.350 -0.033 0.000 0.289 23 T C -0.941 173.797 174.700 0.062 0.000 1.054 23 T CA -0.774 61.084 62.100 -0.404 0.000 1.015 23 T CB 1.805 70.251 68.868 -0.704 0.000 1.167 23 T HN 0.874 nan 8.240 nan 0.000 0.526 24 V N 1.291 121.185 119.914 -0.034 0.000 2.841 24 V HA 0.835 4.935 4.120 -0.033 0.000 0.310 24 V C 0.182 176.125 176.094 -0.252 0.000 1.090 24 V CA -0.642 61.645 62.300 -0.021 0.000 0.930 24 V CB 1.774 33.706 31.823 0.181 0.000 1.014 24 V HN 1.434 nan 8.190 nan 0.000 0.425 25 T N -0.391 114.066 114.554 -0.162 0.000 2.804 25 T HA 0.868 5.198 4.350 -0.033 0.000 0.290 25 T C -0.383 174.343 174.700 0.043 0.000 1.099 25 T CA -0.283 61.691 62.100 -0.210 0.000 1.011 25 T CB 2.004 70.840 68.868 -0.053 0.000 1.291 25 T HN 1.188 nan 8.240 nan 0.000 0.523 26 S N -0.759 114.956 115.700 0.025 0.000 2.595 26 S HA 0.752 5.203 4.470 -0.033 0.000 0.281 26 S C 1.363 175.979 174.600 0.026 0.000 1.117 26 S CA -0.353 57.770 58.200 -0.129 0.000 0.873 26 S CB 1.307 63.995 63.200 -0.853 0.000 1.108 26 S HN 1.366 nan 8.310 nan 0.000 0.477 27 A N 1.219 124.121 122.820 0.136 0.000 1.851 27 A HA -0.042 4.258 4.320 -0.033 0.000 0.216 27 A C 1.875 179.575 177.584 0.193 0.000 1.195 27 A CA 1.893 54.081 52.037 0.252 0.000 0.622 27 A CB -1.645 17.575 19.000 0.367 0.000 0.831 27 A HN 1.100 nan 8.150 nan 0.000 0.444 28 Y N 0.717 121.073 120.300 0.094 0.000 2.333 28 Y HA -0.180 4.352 4.550 -0.031 0.000 0.290 28 Y C 2.481 178.324 175.900 -0.095 0.000 1.144 28 Y CA 2.055 60.178 58.100 0.038 0.000 1.228 28 Y CB -0.249 38.291 38.460 0.134 0.000 0.985 28 Y HN 0.476 nan 8.280 nan 0.000 0.542 29 Q N -1.221 118.486 119.800 -0.155 0.000 2.245 29 Q HA -0.051 4.270 4.340 -0.033 0.000 0.201 29 Q C 1.934 177.878 176.000 -0.092 0.000 0.955 29 Q CA 1.685 57.356 55.803 -0.219 0.000 0.870 29 Q CB 0.179 28.768 28.738 -0.249 0.000 0.945 29 Q HN 0.539 nan 8.270 nan 0.000 0.461 30 V N -4.522 115.364 119.914 -0.046 0.000 3.431 30 V HA 0.127 4.228 4.120 -0.033 0.000 0.255 30 V C 1.475 177.577 176.094 0.015 0.000 1.403 30 V CA 0.077 62.385 62.300 0.014 0.000 1.101 30 V CB 0.151 31.995 31.823 0.036 0.000 0.891 30 V HN 0.027 nan 8.190 nan 0.000 0.446 31 E N 1.888 122.094 120.200 0.010 0.000 2.047 31 E HA 0.265 4.596 4.350 -0.033 0.000 0.191 31 E C 1.566 178.126 176.600 -0.067 0.000 0.987 31 E CA 1.193 57.602 56.400 0.016 0.000 0.799 31 E CB -0.349 29.379 29.700 0.047 0.000 0.752 31 E HN 0.899 nan 8.360 nan 0.000 0.449 32 G N 1.118 109.839 108.800 -0.132 0.000 2.598 32 G HA2 -0.331 3.609 3.960 -0.033 0.000 0.244 32 G HA3 -0.331 3.609 3.960 -0.033 0.000 0.244 32 G C 0.208 174.961 174.900 -0.246 0.000 1.302 32 G CA -0.106 44.891 45.100 -0.172 0.000 0.903 32 G HN 0.179 nan 8.290 nan 0.000 0.575 33 M N -1.686 117.737 119.600 -0.295 0.000 2.253 33 M HA -0.268 4.192 4.480 -0.033 0.000 0.199 33 M C 1.841 177.977 176.300 -0.274 0.000 0.342 33 M CA 1.501 56.555 55.300 -0.410 0.000 0.417 33 M CB -2.532 29.511 32.600 -0.928 0.000 1.338 33 M HN 2.029 nan 8.290 nan 0.000 0.920 34 A N -0.325 122.420 122.820 -0.124 0.000 1.969 34 A HA 0.256 4.557 4.320 -0.033 0.000 0.218 34 A C 1.713 179.302 177.584 0.008 0.000 1.169 34 A CA 1.841 53.881 52.037 0.005 0.000 0.635 34 A CB 0.001 19.076 19.000 0.125 0.000 0.810 34 A HN 0.976 nan 8.150 nan 0.000 0.445 35 A N -0.812 121.990 122.820 -0.029 0.000 2.676 35 A HA 0.637 4.938 4.320 -0.033 0.000 0.297 35 A C 0.251 177.799 177.584 -0.060 0.000 1.132 35 A CA 0.077 52.097 52.037 -0.029 0.000 0.972 35 A CB 0.087 19.074 19.000 -0.021 0.000 1.197 35 A HN 0.220 nan 8.150 nan 0.000 0.524 36 S N -1.962 113.667 115.700 -0.118 0.000 2.661 36 S HA 0.657 5.108 4.470 -0.033 0.000 0.285 36 S C 0.880 175.360 174.600 -0.201 0.000 1.138 36 S CA 0.037 58.151 58.200 -0.142 0.000 0.855 36 S CB 1.498 64.596 63.200 -0.170 0.000 1.136 36 S HN 1.593 nan 8.310 nan 0.000 0.484 37 G N 0.022 108.733 108.800 -0.148 0.000 2.203 37 G HA2 0.020 3.960 3.960 -0.033 0.000 0.263 37 G HA3 0.020 3.960 3.960 -0.033 0.000 0.263 37 G C 1.103 175.989 174.900 -0.024 0.000 1.012 37 G CA 0.846 45.885 45.100 -0.101 0.000 0.749 37 G HN 2.087 nan 8.290 nan 0.000 0.512 38 G N -1.189 107.600 108.800 -0.018 0.000 2.179 38 G HA2 -0.278 3.663 3.960 -0.033 0.000 0.260 38 G HA3 -0.278 3.663 3.960 -0.033 0.000 0.260 38 G C 0.477 175.393 174.900 0.025 0.000 0.977 38 G CA 1.170 46.279 45.100 0.015 0.000 0.641 38 G HN 1.425 nan 8.290 nan 0.000 0.533 39 R N 1.056 121.561 120.500 0.008 0.000 2.522 39 R HA 0.458 4.779 4.340 -0.033 0.000 0.284 39 R C 1.110 177.437 176.300 0.044 0.000 1.032 39 R CA 0.574 56.702 56.100 0.046 0.000 1.049 39 R CB 0.010 30.329 30.300 0.032 0.000 0.956 39 R HN 0.358 nan 8.270 nan 0.000 0.422 40 G N 4.474 113.313 108.800 0.065 0.000 2.504 40 G HA2 0.347 4.287 3.960 -0.033 0.000 0.288 40 G HA3 0.347 4.287 3.960 -0.033 0.000 0.288 40 G C -2.389 172.543 174.900 0.054 0.000 1.182 40 G CA -1.320 43.808 45.100 0.046 0.000 0.894 40 G HN 0.554 nan 8.290 nan 0.000 0.521 41 P HA 0.167 nan 4.420 nan 0.000 0.275 41 P C 0.102 177.426 177.300 0.039 0.000 1.228 41 P CA -0.176 62.950 63.100 0.044 0.000 0.786 41 P CB 1.465 33.173 31.700 0.014 0.000 0.927 42 S N 1.800 117.538 115.700 0.063 0.000 2.730 42 S HA 0.306 4.757 4.470 -0.033 0.000 0.284 42 S C 1.635 176.260 174.600 0.041 0.000 1.153 42 S CA -0.759 57.475 58.200 0.057 0.000 0.995 42 S CB 0.268 63.528 63.200 0.101 0.000 1.058 42 S HN 0.503 nan 8.310 nan 0.000 0.552 43 I N -2.845 117.750 120.570 0.041 0.000 2.454 43 I HA 0.010 4.161 4.170 -0.033 0.000 0.254 43 I C 1.697 177.775 176.117 -0.065 0.000 1.156 43 I CA 0.967 62.255 61.300 -0.020 0.000 1.433 43 I CB -0.417 37.554 38.000 -0.048 0.000 1.082 43 I HN 0.629 nan 8.210 nan 0.000 0.432 44 W N 2.269 123.519 121.300 -0.083 0.000 2.436 44 W HA -0.055 4.585 4.660 -0.033 0.000 0.284 44 W C 1.990 178.449 176.519 -0.099 0.000 1.225 44 W CA 1.437 58.707 57.345 -0.124 0.000 1.271 44 W CB -0.194 29.080 29.460 -0.309 0.000 1.114 44 W HN 0.188 nan 8.180 nan 0.000 0.559 45 D N -0.154 120.283 120.400 0.061 0.000 2.097 45 D HA -0.204 4.416 4.640 -0.033 0.000 0.195 45 D C 2.283 178.754 176.300 0.286 0.000 0.989 45 D CA 2.082 56.228 54.000 0.244 0.000 0.827 45 D CB -0.642 40.269 40.800 0.185 0.000 0.966 45 D HN 0.060 nan 8.370 nan 0.000 0.456 46 A N 0.128 123.035 122.820 0.145 0.000 1.902 46 A HA -0.154 4.146 4.320 -0.033 0.000 0.217 46 A C 2.032 179.695 177.584 0.131 0.000 1.181 46 A CA 1.029 53.129 52.037 0.105 0.000 0.623 46 A CB -1.037 17.985 19.000 0.037 0.000 0.818 46 A HN 0.308 nan 8.150 nan 0.000 0.443 47 F N 0.965 120.874 119.950 -0.067 0.000 2.102 47 F HA -0.082 4.425 4.527 -0.033 0.000 0.298 47 F C 2.482 178.289 175.800 0.012 0.000 1.105 47 F CA 1.565 59.479 58.000 -0.145 0.000 1.239 47 F CB -0.331 38.383 39.000 -0.477 0.000 0.991 47 F HN 0.230 nan 8.300 nan 0.000 0.474 48 A N -1.174 121.853 122.820 0.345 0.000 2.015 48 A HA -0.175 4.126 4.320 -0.033 0.000 0.219 48 A C 1.900 179.532 177.584 0.080 0.000 1.163 48 A CA 1.407 53.642 52.037 0.331 0.000 0.646 48 A CB -1.147 18.190 19.000 0.561 0.000 0.806 48 A HN 0.626 nan 8.150 nan 0.000 0.448 49 H N -0.364 118.762 119.070 0.093 0.000 2.551 49 H HA 0.041 4.577 4.556 -0.034 0.000 0.266 49 H C -0.133 175.189 175.328 -0.010 0.000 0.977 49 H CA 0.863 56.941 56.048 0.050 0.000 1.163 49 H CB 0.105 29.899 29.762 0.054 0.000 1.381 49 H HN 0.285 nan 8.280 nan 0.000 0.581 50 T N 3.854 118.409 114.554 0.003 0.000 2.749 50 T HA 0.170 4.500 4.350 -0.033 0.000 0.295 50 T C -2.323 172.319 174.700 -0.097 0.000 0.936 50 T CA -1.338 60.720 62.100 -0.070 0.000 1.060 50 T CB 1.516 70.289 68.868 -0.159 0.000 0.904 50 T HN 0.089 nan 8.240 nan 0.000 0.500 51 P HA 0.189 nan 4.420 nan 0.000 0.264 51 P C 1.110 178.368 177.300 -0.069 0.000 1.183 51 P CA 0.862 63.937 63.100 -0.042 0.000 0.763 51 P CB 0.322 32.011 31.700 -0.019 0.000 0.807 52 G N 2.983 111.752 108.800 -0.053 0.000 2.241 52 G HA2 -0.295 3.646 3.960 -0.033 0.000 0.244 52 G HA3 -0.295 3.646 3.960 -0.033 0.000 0.244 52 G C 1.304 176.153 174.900 -0.085 0.000 0.998 52 G CA 0.170 45.239 45.100 -0.051 0.000 0.621 52 G HN 0.465 nan 8.290 nan 0.000 0.519 53 N N -0.034 118.552 118.700 -0.190 0.000 2.216 53 N HA 0.140 4.861 4.740 -0.033 0.000 0.183 53 N C 0.850 176.322 175.510 -0.065 0.000 1.017 53 N CA 1.519 54.356 53.050 -0.355 0.000 0.861 53 N CB 0.133 37.989 38.487 -1.052 0.000 0.986 53 N HN 0.455 nan 8.380 nan 0.000 0.428 54 V N 0.551 120.495 119.914 0.049 0.000 2.769 54 V HA 0.584 4.685 4.120 -0.033 0.000 0.312 54 V C -0.182 175.990 176.094 0.129 0.000 1.061 54 V CA -1.615 60.808 62.300 0.205 0.000 0.931 54 V CB 1.590 33.639 31.823 0.377 0.000 1.010 54 V HN 0.178 nan 8.190 nan 0.000 0.433 55 A N 2.831 125.717 122.820 0.111 0.000 2.580 55 A HA 0.428 4.728 4.320 -0.033 0.000 0.244 55 A C 1.554 179.192 177.584 0.090 0.000 1.045 55 A CA 0.898 52.982 52.037 0.079 0.000 0.761 55 A CB -0.796 18.236 19.000 0.053 0.000 0.962 55 A HN 2.387 nan 8.150 nan 0.000 0.512 56 G N 2.395 111.240 108.800 0.076 0.000 2.168 56 G HA2 -0.295 3.646 3.960 -0.033 0.000 0.257 56 G HA3 -0.295 3.646 3.960 -0.033 0.000 0.257 56 G C 0.408 175.356 174.900 0.081 0.000 0.997 56 G CA 0.685 45.832 45.100 0.079 0.000 0.708 56 G HN 1.686 nan 8.290 nan 0.000 0.520 57 N N -1.167 117.579 118.700 0.077 0.000 2.708 57 N HA -0.151 4.569 4.740 -0.033 0.000 0.249 57 N C 0.605 176.167 175.510 0.088 0.000 1.097 57 N CA 1.853 54.940 53.050 0.063 0.000 0.710 57 N CB -0.576 37.931 38.487 0.033 0.000 1.032 57 N HN 0.765 nan 8.380 nan 0.000 0.551 58 Q N 0.370 120.273 119.800 0.171 0.000 2.317 58 Q HA 0.506 4.827 4.340 -0.033 0.000 0.229 58 Q C 0.910 177.088 176.000 0.297 0.000 0.984 58 Q CA -0.110 55.846 55.803 0.254 0.000 0.911 58 Q CB 1.089 30.074 28.738 0.411 0.000 1.217 58 Q HN 0.670 nan 8.270 nan 0.000 0.501 59 N N -3.108 115.690 118.700 0.163 0.000 2.972 59 N HA 0.423 5.143 4.740 -0.033 0.000 0.262 59 N C -0.158 175.029 175.510 -0.539 0.000 1.478 59 N CA -0.645 52.300 53.050 -0.176 0.000 0.841 59 N CB 0.367 38.687 38.487 -0.278 0.000 1.512 59 N HN 0.417 nan 8.380 nan 0.000 0.548 60 G N -1.294 106.993 108.800 -0.855 0.000 3.448 60 G HA2 0.058 3.999 3.960 -0.033 0.000 0.261 60 G HA3 0.058 3.999 3.960 -0.033 0.000 0.261 60 G C -0.141 174.471 174.900 -0.480 0.000 1.173 60 G CA -0.205 44.264 45.100 -1.053 0.000 0.835 60 G HN 0.556 nan 8.290 nan 0.000 0.534 61 D N 0.364 120.663 120.400 -0.169 0.000 2.133 61 D HA -0.125 4.495 4.640 -0.033 0.000 0.195 61 D C 2.393 178.639 176.300 -0.091 0.000 0.997 61 D CA 1.098 55.075 54.000 -0.038 0.000 0.840 61 D CB 0.279 41.113 40.800 0.057 0.000 0.947 61 D HN 0.284 nan 8.370 nan 0.000 0.452 62 V N -0.506 119.356 119.914 -0.087 0.000 3.013 62 V HA 0.329 4.429 4.120 -0.033 0.000 0.238 62 V C 1.325 177.392 176.094 -0.045 0.000 1.161 62 V CA 0.650 62.911 62.300 -0.066 0.000 1.170 62 V CB -0.011 31.790 31.823 -0.037 0.000 0.917 62 V HN 0.335 nan 8.190 nan 0.000 0.478 63 A N 1.474 124.293 122.820 -0.002 0.000 5.391 63 A HA -0.431 3.870 4.320 -0.033 0.000 0.315 63 A C 1.732 179.463 177.584 0.244 0.000 1.874 63 A CA 2.772 54.900 52.037 0.151 0.000 0.714 63 A CB -2.152 16.837 19.000 -0.019 0.000 1.335 63 A HN 1.128 nan 8.150 nan 0.000 0.382 64 T N -2.641 112.027 114.554 0.190 0.000 3.107 64 T HA 0.381 4.711 4.350 -0.033 0.000 0.249 64 T C 0.519 175.220 174.700 0.002 0.000 1.096 64 T CA 1.551 63.704 62.100 0.087 0.000 1.012 64 T CB -0.001 68.886 68.868 0.032 0.000 0.977 64 T HN 1.915 nan 8.240 nan 0.000 0.527 65 D N 1.040 121.444 120.400 0.007 0.000 2.751 65 D HA -0.226 4.395 4.640 -0.033 0.000 0.233 65 D C 0.749 177.064 176.300 0.025 0.000 1.149 65 D CA 0.995 54.992 54.000 -0.005 0.000 0.682 65 D CB -1.588 39.222 40.800 0.018 0.000 1.068 65 D HN 0.736 nan 8.370 nan 0.000 0.429 66 Q N -1.221 118.602 119.800 0.040 0.000 2.234 66 Q HA -0.237 4.084 4.340 -0.033 0.000 0.206 66 Q C 1.826 177.919 176.000 0.154 0.000 0.980 66 Q CA 1.419 57.277 55.803 0.092 0.000 0.869 66 Q CB -0.191 28.616 28.738 0.115 0.000 0.912 66 Q HN 0.730 nan 8.270 nan 0.000 0.436 67 Y N 0.052 120.273 120.300 -0.132 0.000 2.151 67 Y HA -0.318 4.208 4.550 -0.039 0.000 0.284 67 Y C 1.525 177.393 175.900 -0.054 0.000 1.166 67 Y CA 2.531 60.404 58.100 -0.379 0.000 1.163 67 Y CB -0.084 37.965 38.460 -0.684 0.000 0.974 67 Y HN 0.351 nan 8.280 nan 0.000 0.511 68 H N -1.777 117.398 119.070 0.174 0.000 2.520 68 H HA 0.196 4.748 4.556 -0.008 0.000 0.279 68 H C 1.237 176.559 175.328 -0.010 0.000 0.990 68 H CA 0.401 56.507 56.048 0.097 0.000 1.288 68 H CB 0.277 30.083 29.762 0.074 0.000 1.446 68 H HN 0.157 nan 8.280 nan 0.000 0.538 69 R N 0.871 121.431 120.500 0.100 0.000 2.507 69 R HA 0.035 4.356 4.340 -0.033 0.000 0.298 69 R C 0.660 176.886 176.300 -0.124 0.000 0.999 69 R CA -0.135 55.930 56.100 -0.058 0.000 1.082 69 R CB 0.065 30.338 30.300 -0.045 0.000 1.246 69 R HN 0.480 nan 8.270 nan 0.000 0.553 70 Y N 0.463 120.719 120.300 -0.073 0.000 2.274 70 Y HA -0.041 4.490 4.550 -0.032 0.000 0.290 70 Y C 1.463 177.266 175.900 -0.162 0.000 1.145 70 Y CA 0.751 58.790 58.100 -0.102 0.000 1.203 70 Y CB -0.219 38.191 38.460 -0.083 0.000 0.984 70 Y HN -0.189 nan 8.280 nan 0.000 0.533 71 K N 0.626 120.502 120.400 -0.873 0.000 2.148 71 K HA -0.179 4.122 4.320 -0.033 0.000 0.204 71 K C 2.089 178.530 176.600 -0.264 0.000 1.050 71 K CA 1.361 57.210 56.287 -0.730 0.000 0.942 71 K CB -0.197 31.610 32.500 -1.155 0.000 0.724 71 K HN 0.565 nan 8.250 nan 0.000 0.446 72 E N 1.457 121.507 120.200 -0.250 0.000 2.058 72 E HA -0.236 4.095 4.350 -0.033 0.000 0.194 72 E C 1.188 177.724 176.600 -0.107 0.000 0.997 72 E CA 1.640 57.954 56.400 -0.144 0.000 0.801 72 E CB 0.120 29.733 29.700 -0.144 0.000 0.746 72 E HN 0.184 nan 8.360 nan 0.000 0.450 73 D N -0.054 120.274 120.400 -0.120 0.000 2.144 73 D HA -0.112 4.508 4.640 -0.033 0.000 0.200 73 D C 2.079 178.279 176.300 -0.167 0.000 0.978 73 D CA 0.796 54.710 54.000 -0.143 0.000 0.833 73 D CB -0.107 40.605 40.800 -0.147 0.000 0.961 73 D HN 0.114 nan 8.370 nan 0.000 0.470 74 V N 1.596 121.452 119.914 -0.097 0.000 2.358 74 V HA -0.212 3.888 4.120 -0.033 0.000 0.246 74 V C 2.003 178.093 176.094 -0.008 0.000 1.047 74 V CA 1.349 63.616 62.300 -0.054 0.000 1.035 74 V CB -0.466 31.459 31.823 0.169 0.000 0.658 74 V HN 0.126 nan 8.190 nan 0.000 0.452 75 N N 0.162 118.896 118.700 0.057 0.000 2.104 75 N HA -0.156 4.564 4.740 -0.033 0.000 0.190 75 N C 1.621 177.128 175.510 -0.005 0.000 1.024 75 N CA 1.253 54.324 53.050 0.034 0.000 0.853 75 N CB -0.552 37.961 38.487 0.043 0.000 1.008 75 N HN 0.344 nan 8.380 nan 0.000 0.424 76 L N 1.600 122.802 121.223 -0.034 0.000 2.017 76 L HA -0.050 4.270 4.340 -0.033 0.000 0.208 76 L C 2.247 179.110 176.870 -0.012 0.000 1.073 76 L CA 1.460 56.279 54.840 -0.034 0.000 0.745 76 L CB -0.762 41.254 42.059 -0.071 0.000 0.894 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 M N -1.754 117.814 119.600 -0.053 0.000 2.175 77 M HA -0.197 4.264 4.480 -0.033 0.000 0.264 77 M C 2.251 178.624 176.300 0.122 0.000 1.063 77 M CA 2.090 57.398 55.300 0.014 0.000 1.119 77 M CB -0.815 31.679 32.600 -0.177 0.000 1.377 77 M HN 0.170 nan 8.290 nan 0.000 0.415 78 K N 1.395 121.819 120.400 0.041 0.000 2.057 78 K HA -0.130 4.170 4.320 -0.033 0.000 0.206 78 K C 2.179 178.809 176.600 0.050 0.000 1.050 78 K CA 1.899 58.212 56.287 0.045 0.000 0.935 78 K CB -0.150 32.346 32.500 -0.005 0.000 0.715 78 K HN 0.581 nan 8.250 nan 0.000 0.439 79 S N 0.550 116.275 115.700 0.041 0.000 2.442 79 S HA -0.095 4.355 4.470 -0.033 0.000 0.236 79 S C 1.644 176.272 174.600 0.046 0.000 1.007 79 S CA 0.827 59.053 58.200 0.044 0.000 0.965 79 S CB -0.306 62.921 63.200 0.045 0.000 0.773 79 S HN 0.361 nan 8.310 nan 0.000 0.504 80 L N 0.960 122.217 121.223 0.056 0.000 2.611 80 L HA 0.304 4.625 4.340 -0.033 0.000 0.229 80 L C 0.260 177.004 176.870 -0.209 0.000 1.137 80 L CA -0.175 54.666 54.840 0.002 0.000 0.901 80 L CB -0.639 41.508 42.059 0.145 0.000 1.098 80 L HN 0.204 nan 8.230 nan 0.000 0.456 81 N N -1.053 117.587 118.700 -0.101 0.000 2.850 81 N HA -0.191 4.529 4.740 -0.033 0.000 0.249 81 N C -0.159 175.222 175.510 -0.214 0.000 1.060 81 N CA 0.787 53.756 53.050 -0.134 0.000 0.825 81 N CB -1.606 36.740 38.487 -0.234 0.000 1.132 81 N HN 0.195 nan 8.380 nan 0.000 0.564 82 F N 1.209 121.142 119.950 -0.029 0.000 2.450 82 F HA 0.125 4.632 4.527 -0.033 0.000 0.339 82 F C 1.978 177.789 175.800 0.018 0.000 1.146 82 F CA -0.017 57.957 58.000 -0.044 0.000 1.267 82 F CB 0.560 39.494 39.000 -0.110 0.000 1.178 82 F HN -0.109 nan 8.300 nan 0.000 0.585 83 D N 0.774 121.304 120.400 0.215 0.000 2.355 83 D HA 0.257 4.877 4.640 -0.033 0.000 0.206 83 D C 0.233 176.600 176.300 0.110 0.000 1.010 83 D CA 0.545 54.631 54.000 0.143 0.000 0.875 83 D CB 0.543 41.407 40.800 0.107 0.000 0.966 83 D HN 0.407 nan 8.370 nan 0.000 0.512 84 A N 0.063 122.933 122.820 0.083 0.000 2.609 84 A HA 0.525 4.825 4.320 -0.033 0.000 0.291 84 A C -2.138 175.594 177.584 0.246 0.000 1.096 84 A CA -0.634 51.489 52.037 0.143 0.000 0.684 84 A CB 1.918 20.912 19.000 -0.010 0.000 1.282 84 A HN 0.020 nan 8.150 nan 0.000 0.412 85 Y N 0.838 121.292 120.300 0.257 0.000 2.354 85 Y HA 0.609 5.140 4.550 -0.033 0.000 0.330 85 Y C -0.248 175.892 175.900 0.400 0.000 1.011 85 Y CA -0.852 57.404 58.100 0.261 0.000 1.099 85 Y CB 1.445 40.019 38.460 0.190 0.000 1.179 85 Y HN 0.809 nan 8.280 nan 0.000 0.442 86 R N 7.269 127.821 120.500 0.086 0.000 2.229 86 R HA 0.574 4.894 4.340 -0.033 0.000 0.328 86 R C -1.581 174.489 176.300 -0.382 0.000 1.009 86 R CA -0.235 55.748 56.100 -0.196 0.000 0.864 86 R CB 0.297 30.342 30.300 -0.424 0.000 1.085 86 R HN 0.598 nan 8.270 nan 0.000 0.453 87 F N 0.675 120.354 119.950 -0.451 0.000 2.692 87 F HA 0.655 5.164 4.527 -0.029 0.000 0.320 87 F C -1.141 174.597 175.800 -0.103 0.000 1.123 87 F CA -1.132 56.638 58.000 -0.383 0.000 0.961 87 F CB 1.362 40.044 39.000 -0.531 0.000 1.383 87 F HN 0.413 nan 8.300 nan 0.000 0.483 88 S N 0.674 116.447 115.700 0.122 0.000 2.566 88 S HA 0.755 5.205 4.470 -0.033 0.000 0.298 88 S C -1.011 173.713 174.600 0.208 0.000 1.083 88 S CA -0.770 57.479 58.200 0.082 0.000 0.978 88 S CB 1.571 64.881 63.200 0.182 0.000 1.073 88 S HN 0.725 nan 8.310 nan 0.000 0.491 89 I N 2.417 123.005 120.570 0.031 0.000 2.342 89 I HA 0.258 4.408 4.170 -0.033 0.000 0.291 89 I C 0.593 176.843 176.117 0.222 0.000 1.010 89 I CA -0.344 60.850 61.300 -0.177 0.000 1.308 89 I CB 1.684 39.480 38.000 -0.341 0.000 1.400 89 I HN 0.772 nan 8.210 nan 0.000 0.488 90 S N 6.690 122.613 115.700 0.371 0.000 2.430 90 S HA -0.008 4.442 4.470 -0.033 0.000 0.282 90 S C 0.853 175.740 174.600 0.477 0.000 1.186 90 S CA -0.412 58.058 58.200 0.450 0.000 1.060 90 S CB 0.240 63.721 63.200 0.468 0.000 0.966 90 S HN 0.703 nan 8.310 nan 0.000 0.501 91 W N 4.880 126.295 121.300 0.191 0.000 2.318 91 W HA -0.167 4.473 4.660 -0.034 0.000 0.313 91 W C 2.234 178.781 176.519 0.046 0.000 1.221 91 W CA 2.040 59.310 57.345 -0.125 0.000 1.266 91 W CB -1.241 28.023 29.460 -0.328 0.000 1.150 91 W HN 0.861 nan 8.180 nan 0.000 0.496 92 S N -0.228 115.669 115.700 0.329 0.000 2.561 92 S HA -0.070 4.381 4.470 -0.033 0.000 0.225 92 S C 1.902 176.641 174.600 0.232 0.000 0.977 92 S CA 0.839 59.160 58.200 0.203 0.000 0.926 92 S CB -0.340 62.917 63.200 0.096 0.000 0.769 92 S HN 0.400 nan 8.310 nan 0.000 0.533 93 R N 0.486 121.173 120.500 0.313 0.000 2.119 93 R HA 0.130 4.451 4.340 -0.033 0.000 0.222 93 R C 1.666 178.147 176.300 0.301 0.000 1.088 93 R CA 1.007 57.293 56.100 0.311 0.000 0.984 93 R CB -0.108 30.449 30.300 0.429 0.000 0.884 93 R HN 0.381 nan 8.270 nan 0.000 0.447 94 I N -0.154 120.615 120.570 0.331 0.000 2.235 94 I HA -0.062 4.089 4.170 -0.033 0.000 0.241 94 I C 0.341 176.315 176.117 -0.239 0.000 1.085 94 I CA 1.172 62.541 61.300 0.116 0.000 1.378 94 I CB -0.468 37.675 38.000 0.238 0.000 1.076 94 I HN -0.045 nan 8.210 nan 0.000 0.415 95 F N 1.539 121.597 119.950 0.180 0.000 2.434 95 F HA 0.352 4.861 4.527 -0.031 0.000 0.367 95 F C -1.687 174.156 175.800 0.071 0.000 1.093 95 F CA -1.756 56.306 58.000 0.103 0.000 1.085 95 F CB 0.815 39.912 39.000 0.162 0.000 1.322 95 F HN -0.159 nan 8.300 nan 0.000 0.452 96 P HA -0.161 nan 4.420 nan 0.000 0.217 96 P C 0.627 177.963 177.300 0.061 0.000 1.148 96 P CA 1.465 64.626 63.100 0.102 0.000 0.828 96 P CB 0.289 32.031 31.700 0.070 0.000 0.783 97 D N -2.492 117.954 120.400 0.078 0.000 2.340 97 D HA 0.153 4.773 4.640 -0.033 0.000 0.217 97 D C 1.597 177.875 176.300 -0.036 0.000 1.081 97 D CA 0.721 54.732 54.000 0.018 0.000 0.842 97 D CB 0.038 40.859 40.800 0.034 0.000 0.934 97 D HN 0.130 nan 8.370 nan 0.000 0.511 98 G N 1.789 110.570 108.800 -0.032 0.000 2.234 98 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.260 98 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.260 98 G C 0.212 175.084 174.900 -0.048 0.000 0.987 98 G CA 0.716 45.672 45.100 -0.240 0.000 0.625 98 G HN 0.512 nan 8.290 nan 0.000 0.532 99 E N -1.937 118.242 120.200 -0.035 0.000 2.423 99 E HA 0.569 4.899 4.350 -0.033 0.000 0.280 99 E C 0.728 177.350 176.600 0.037 0.000 1.030 99 E CA -0.485 55.827 56.400 -0.146 0.000 0.812 99 E CB 1.324 31.000 29.700 -0.040 0.000 1.313 99 E HN 1.753 nan 8.360 nan 0.000 0.456 100 G N 1.866 110.692 108.800 0.043 0.000 2.588 100 G HA2 -0.346 3.595 3.960 -0.033 0.000 0.273 100 G HA3 -0.346 3.595 3.960 -0.033 0.000 0.273 100 G C -0.209 174.861 174.900 0.283 0.000 1.211 100 G CA 0.174 45.364 45.100 0.149 0.000 0.958 100 G HN 0.790 nan 8.290 nan 0.000 0.543 101 R N 0.521 121.145 120.500 0.207 0.000 2.489 101 R HA 0.438 4.758 4.340 -0.033 0.000 0.287 101 R C 0.079 176.420 176.300 0.068 0.000 1.053 101 R CA -0.166 56.012 56.100 0.130 0.000 1.036 101 R CB 0.376 30.723 30.300 0.080 0.000 0.966 101 R HN 0.426 nan 8.270 nan 0.000 0.432 102 V N 4.627 124.481 119.914 -0.101 0.000 2.498 102 V HA 0.025 4.126 4.120 -0.033 0.000 0.279 102 V C 0.304 176.300 176.094 -0.163 0.000 1.048 102 V CA -0.532 61.537 62.300 -0.385 0.000 0.967 102 V CB 1.183 32.725 31.823 -0.468 0.000 0.988 102 V HN 0.738 nan 8.190 nan 0.000 0.473 103 N N 4.370 122.980 118.700 -0.150 0.000 2.482 103 N HA 0.116 4.837 4.740 -0.033 0.000 0.242 103 N C 1.042 176.577 175.510 0.042 0.000 1.100 103 N CA -0.127 52.914 53.050 -0.013 0.000 0.946 103 N CB 0.968 39.474 38.487 0.031 0.000 1.227 103 N HN 0.531 nan 8.380 nan 0.000 0.508 104 Q N 1.777 121.611 119.800 0.057 0.000 2.170 104 Q HA -0.202 4.119 4.340 -0.033 0.000 0.203 104 Q C 1.110 177.193 176.000 0.138 0.000 0.976 104 Q CA 1.167 57.030 55.803 0.101 0.000 0.858 104 Q CB -0.047 28.742 28.738 0.085 0.000 0.907 104 Q HN 0.798 nan 8.270 nan 0.000 0.433 105 E N -0.118 120.158 120.200 0.126 0.000 2.110 105 E HA -0.142 4.189 4.350 -0.033 0.000 0.193 105 E C 1.923 178.650 176.600 0.213 0.000 0.988 105 E CA 1.060 57.552 56.400 0.154 0.000 0.804 105 E CB -0.150 29.629 29.700 0.132 0.000 0.745 105 E HN 0.407 nan 8.360 nan 0.000 0.458 106 G N 0.388 109.321 108.800 0.222 0.000 2.402 106 G HA2 -0.215 3.725 3.960 -0.033 0.000 0.216 106 G HA3 -0.215 3.725 3.960 -0.033 0.000 0.216 106 G C 1.646 176.799 174.900 0.421 0.000 1.162 106 G CA 0.832 46.118 45.100 0.311 0.000 0.777 106 G HN 0.221 nan 8.290 nan 0.000 0.539 107 V N 1.723 121.884 119.914 0.412 0.000 2.332 107 V HA -0.180 3.921 4.120 -0.033 0.000 0.248 107 V C 3.345 179.695 176.094 0.426 0.000 1.055 107 V CA 2.057 64.680 62.300 0.537 0.000 1.038 107 V CB -0.926 31.135 31.823 0.398 0.000 0.651 107 V HN 0.476 nan 8.190 nan 0.000 0.450 108 A N -0.784 122.195 122.820 0.265 0.000 1.908 108 A HA -0.289 4.011 4.320 -0.033 0.000 0.218 108 A C 2.166 179.799 177.584 0.081 0.000 1.181 108 A CA 2.210 54.349 52.037 0.171 0.000 0.627 108 A CB -0.792 18.291 19.000 0.139 0.000 0.818 108 A HN 0.658 nan 8.150 nan 0.000 0.445 109 Y N -0.521 119.722 120.300 -0.096 0.000 2.097 109 Y HA -0.281 4.248 4.550 -0.034 0.000 0.282 109 Y C 2.139 177.762 175.900 -0.462 0.000 1.152 109 Y CA 1.949 59.795 58.100 -0.423 0.000 1.136 109 Y CB -0.752 37.350 38.460 -0.595 0.000 0.975 109 Y HN 0.380 nan 8.280 nan 0.000 0.498 110 Y N 0.348 120.511 120.300 -0.228 0.000 2.242 110 Y HA -0.201 4.332 4.550 -0.028 0.000 0.291 110 Y C 2.477 178.212 175.900 -0.274 0.000 1.137 110 Y CA 1.447 59.308 58.100 -0.400 0.000 1.181 110 Y CB -0.889 37.369 38.460 -0.336 0.000 0.989 110 Y HN 0.197 nan 8.280 nan 0.000 0.527 111 N N 0.275 119.070 118.700 0.158 0.000 2.104 111 N HA -0.175 4.546 4.740 -0.033 0.000 0.190 111 N C 1.439 176.943 175.510 -0.010 0.000 1.024 111 N CA 1.254 54.409 53.050 0.176 0.000 0.853 111 N CB -0.470 38.156 38.487 0.232 0.000 1.008 111 N HN 0.370 nan 8.380 nan 0.000 0.424 112 N N 1.013 119.627 118.700 -0.143 0.000 2.120 112 N HA -0.117 4.603 4.740 -0.033 0.000 0.188 112 N C 1.797 177.141 175.510 -0.278 0.000 1.024 112 N CA 0.428 53.377 53.050 -0.168 0.000 0.852 112 N CB -0.534 37.836 38.487 -0.196 0.000 1.003 112 N HN 0.196 nan 8.380 nan 0.000 0.424 113 L N 1.215 122.019 121.223 -0.700 0.000 2.017 113 L HA 0.013 4.333 4.340 -0.033 0.000 0.208 113 L C 1.977 178.715 176.870 -0.220 0.000 1.073 113 L CA 1.306 55.748 54.840 -0.664 0.000 0.745 113 L CB -0.662 40.749 42.059 -1.081 0.000 0.894 113 L HN 0.076 nan 8.230 nan 0.000 0.432 114 I N 0.054 120.533 120.570 -0.153 0.000 2.179 114 I HA -0.312 3.838 4.170 -0.033 0.000 0.242 114 I C 2.110 178.258 176.117 0.051 0.000 1.088 114 I CA 1.302 62.610 61.300 0.012 0.000 1.357 114 I CB -0.560 37.473 38.000 0.054 0.000 1.051 114 I HN 0.387 nan 8.210 nan 0.000 0.409 115 N N 0.070 118.806 118.700 0.059 0.000 2.120 115 N HA -0.237 4.484 4.740 -0.033 0.000 0.188 115 N C 1.821 177.401 175.510 0.117 0.000 1.024 115 N CA 1.384 54.486 53.050 0.087 0.000 0.852 115 N CB -0.542 38.002 38.487 0.095 0.000 1.003 115 N HN 0.363 nan 8.380 nan 0.000 0.424 116 Y N 1.575 121.891 120.300 0.028 0.000 2.200 116 Y HA 0.006 4.540 4.550 -0.026 0.000 0.290 116 Y C 2.205 178.121 175.900 0.026 0.000 1.137 116 Y CA 0.971 59.099 58.100 0.047 0.000 1.163 116 Y CB -0.409 38.125 38.460 0.123 0.000 0.988 116 Y HN -0.046 nan 8.280 nan 0.000 0.518 117 L N -0.697 120.564 121.223 0.064 0.000 2.013 117 L HA -0.308 4.012 4.340 -0.033 0.000 0.212 117 L C 2.427 179.274 176.870 -0.039 0.000 1.073 117 L CA 1.596 56.440 54.840 0.007 0.000 0.753 117 L CB -0.748 41.371 42.059 0.101 0.000 0.890 117 L HN 0.260 nan 8.230 nan 0.000 0.432 118 L N -0.910 120.309 121.223 -0.007 0.000 2.056 118 L HA -0.238 4.083 4.340 -0.033 0.000 0.207 118 L C 2.712 179.546 176.870 -0.060 0.000 1.078 118 L CA 1.181 56.015 54.840 -0.010 0.000 0.749 118 L CB -0.534 41.535 42.059 0.018 0.000 0.901 118 L HN 0.403 nan 8.230 nan 0.000 0.433 119 Q N 0.404 120.142 119.800 -0.103 0.000 2.135 119 Q HA -0.213 4.107 4.340 -0.033 0.000 0.204 119 Q C 1.530 177.408 176.000 -0.204 0.000 0.981 119 Q CA 1.380 57.096 55.803 -0.145 0.000 0.856 119 Q CB 0.225 28.859 28.738 -0.174 0.000 0.902 119 Q HN 0.291 nan 8.270 nan 0.000 0.425 120 K N -0.868 119.357 120.400 -0.292 0.000 2.417 120 K HA 0.096 4.397 4.320 -0.033 0.000 0.196 120 K C 0.702 177.224 176.600 -0.129 0.000 1.023 120 K CA 0.724 56.854 56.287 -0.261 0.000 1.122 120 K CB 0.675 32.945 32.500 -0.384 0.000 0.850 120 K HN 0.425 nan 8.250 nan 0.000 0.521 121 G N 1.998 110.746 108.800 -0.086 0.000 2.176 121 G HA2 -0.202 3.738 3.960 -0.033 0.000 0.252 121 G HA3 -0.202 3.738 3.960 -0.033 0.000 0.252 121 G C -0.037 174.864 174.900 0.002 0.000 1.024 121 G CA -0.218 44.859 45.100 -0.038 0.000 0.755 121 G HN 0.178 nan 8.290 nan 0.000 0.507 122 I N 1.489 122.068 120.570 0.014 0.000 2.339 122 I HA 0.315 4.466 4.170 -0.033 0.000 0.290 122 I C 0.753 176.946 176.117 0.127 0.000 0.994 122 I CA -0.468 60.878 61.300 0.077 0.000 1.191 122 I CB 1.088 39.129 38.000 0.069 0.000 1.343 122 I HN -0.005 nan 8.210 nan 0.000 0.458 123 T N 8.580 123.234 114.554 0.168 0.000 2.779 123 T HA 0.220 4.551 4.350 -0.033 0.000 0.296 123 T C -2.302 172.582 174.700 0.306 0.000 0.938 123 T CA -0.952 61.266 62.100 0.197 0.000 1.119 123 T CB 0.476 69.466 68.868 0.204 0.000 0.891 123 T HN 0.376 nan 8.240 nan 0.000 0.526 124 P HA 0.233 nan 4.420 nan 0.000 0.282 124 P C -1.329 176.003 177.300 0.053 0.000 1.262 124 P CA -0.472 62.787 63.100 0.264 0.000 0.773 124 P CB 0.361 32.196 31.700 0.225 0.000 0.879 125 Y N 2.013 122.242 120.300 -0.118 0.000 2.345 125 Y HA 0.321 4.851 4.550 -0.033 0.000 0.331 125 Y C 0.171 175.830 175.900 -0.401 0.000 0.959 125 Y CA -0.719 57.249 58.100 -0.219 0.000 1.204 125 Y CB 1.708 40.079 38.460 -0.148 0.000 1.135 125 Y HN 0.077 nan 8.280 nan 0.000 0.477 126 V N 4.112 123.784 119.914 -0.404 0.000 2.378 126 V HA 0.310 4.411 4.120 -0.033 0.000 0.288 126 V C -0.441 175.603 176.094 -0.084 0.000 1.016 126 V CA -1.207 60.730 62.300 -0.604 0.000 0.840 126 V CB 1.450 32.755 31.823 -0.864 0.000 0.994 126 V HN 0.662 nan 8.190 nan 0.000 0.431 127 N N 2.925 121.600 118.700 -0.043 0.000 2.488 127 N HA 0.397 5.118 4.740 -0.033 0.000 0.274 127 N C 0.920 176.527 175.510 0.162 0.000 1.111 127 N CA -0.367 52.782 53.050 0.164 0.000 0.974 127 N CB 1.392 39.967 38.487 0.146 0.000 1.089 127 N HN 0.618 nan 8.380 nan 0.000 0.465 128 L N 1.641 122.997 121.223 0.222 0.000 2.240 128 L HA 0.066 4.386 4.340 -0.033 0.000 0.211 128 L C -0.175 177.030 176.870 0.559 0.000 1.106 128 L CA 0.617 55.593 54.840 0.227 0.000 0.793 128 L CB -0.067 41.979 42.059 -0.021 0.000 0.927 128 L HN 0.592 nan 8.230 nan 0.000 0.446 129 Y N -1.122 119.404 120.300 0.378 0.000 2.433 129 Y HA 0.354 4.885 4.550 -0.032 0.000 0.337 129 Y C -0.879 175.254 175.900 0.389 0.000 1.026 129 Y CA -1.108 57.304 58.100 0.521 0.000 1.037 129 Y CB 1.245 40.114 38.460 0.680 0.000 1.245 129 Y HN -0.038 nan 8.280 nan 0.000 0.443 130 H N 6.449 125.423 119.070 -0.160 0.000 2.600 130 H HA 0.260 4.797 4.556 -0.031 0.000 0.224 130 H C -0.729 174.421 175.328 -0.297 0.000 1.413 130 H CA -0.171 55.754 56.048 -0.204 0.000 1.401 130 H CB -0.291 29.427 29.762 -0.073 0.000 1.772 130 H HN 0.930 nan 8.280 nan 0.000 0.528 131 Y N -0.518 119.523 120.300 -0.433 0.000 4.779 131 Y HA -0.337 4.193 4.550 -0.032 0.000 0.284 131 Y C 0.221 176.092 175.900 -0.048 0.000 0.973 131 Y CA 0.548 58.526 58.100 -0.204 0.000 1.792 131 Y CB -0.892 37.335 38.460 -0.388 0.000 1.120 131 Y HN 0.553 nan 8.280 nan 0.000 0.450 132 D N 1.646 121.998 120.400 -0.081 0.000 3.168 132 D HA 0.308 4.928 4.640 -0.033 0.000 0.255 132 D C -0.026 176.411 176.300 0.228 0.000 1.314 132 D CA -0.275 53.829 54.000 0.173 0.000 0.900 132 D CB -0.083 40.851 40.800 0.224 0.000 1.072 132 D HN 0.217 nan 8.370 nan 0.000 0.487 133 L N 1.073 122.531 121.223 0.391 0.000 2.601 133 L HA 0.152 4.473 4.340 -0.033 0.000 0.277 133 L C -2.292 174.586 176.870 0.012 0.000 1.219 133 L CA -0.941 54.112 54.840 0.355 0.000 0.915 133 L CB 0.077 42.350 42.059 0.357 0.000 1.160 133 L HN -0.038 nan 8.230 nan 0.000 0.494 134 P HA -0.087 nan 4.420 nan 0.000 0.262 134 P C 0.458 177.653 177.300 -0.175 0.000 1.182 134 P CA -0.050 62.902 63.100 -0.248 0.000 0.761 134 P CB 0.541 31.944 31.700 -0.494 0.000 0.795 135 L N 5.302 126.472 121.223 -0.088 0.000 2.079 135 L HA -0.221 4.100 4.340 -0.033 0.000 0.210 135 L C 2.127 178.944 176.870 -0.088 0.000 1.081 135 L CA 2.304 57.102 54.840 -0.069 0.000 0.752 135 L CB -1.427 40.609 42.059 -0.038 0.000 0.896 135 L HN 0.422 nan 8.230 nan 0.000 0.433 136 A N -0.740 122.023 122.820 -0.096 0.000 1.940 136 A HA -0.183 4.118 4.320 -0.033 0.000 0.219 136 A C 2.241 179.772 177.584 -0.089 0.000 1.176 136 A CA 2.041 54.025 52.037 -0.088 0.000 0.631 136 A CB -0.781 18.175 19.000 -0.073 0.000 0.814 136 A HN 0.528 nan 8.150 nan 0.000 0.446 137 L N -1.353 119.791 121.223 -0.131 0.000 2.131 137 L HA -0.105 4.216 4.340 -0.033 0.000 0.206 137 L C 2.579 179.410 176.870 -0.064 0.000 1.087 137 L CA 1.393 56.192 54.840 -0.068 0.000 0.767 137 L CB -0.471 41.396 42.059 -0.320 0.000 0.917 137 L HN 0.433 nan 8.230 nan 0.000 0.441 138 E N 1.176 121.304 120.200 -0.120 0.000 2.058 138 E HA -0.223 4.108 4.350 -0.033 0.000 0.194 138 E C 2.094 178.654 176.600 -0.066 0.000 0.997 138 E CA 1.645 57.992 56.400 -0.088 0.000 0.801 138 E CB 0.070 29.726 29.700 -0.072 0.000 0.746 138 E HN 0.261 nan 8.360 nan 0.000 0.450 139 K N -0.069 120.285 120.400 -0.076 0.000 2.057 139 K HA -0.108 4.192 4.320 -0.033 0.000 0.206 139 K C 2.299 178.826 176.600 -0.120 0.000 1.050 139 K CA 1.358 57.595 56.287 -0.084 0.000 0.935 139 K CB -0.123 32.329 32.500 -0.080 0.000 0.715 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.143 120.155 120.400 -0.170 0.000 2.116 140 K HA -0.088 4.212 4.320 -0.033 0.000 0.203 140 K C 1.074 177.401 176.600 -0.455 0.000 1.052 140 K CA 1.241 57.316 56.287 -0.353 0.000 0.952 140 K CB 0.212 32.407 32.500 -0.509 0.000 0.729 140 K HN 0.144 nan 8.250 nan 0.000 0.446 141 Y N -1.511 118.719 120.300 -0.116 0.000 2.426 141 Y HA 0.262 4.792 4.550 -0.033 0.000 0.249 141 Y C 1.043 176.874 175.900 -0.115 0.000 1.103 141 Y CA 0.110 58.139 58.100 -0.119 0.000 1.256 141 Y CB 1.694 40.060 38.460 -0.157 0.000 1.208 141 Y HN 0.250 nan 8.280 nan 0.000 0.519 142 G N 0.458 109.269 108.800 0.020 0.000 2.136 142 G HA2 -0.054 3.886 3.960 -0.033 0.000 0.242 142 G HA3 -0.054 3.886 3.960 -0.033 0.000 0.242 142 G C 0.983 175.866 174.900 -0.028 0.000 0.989 142 G CA 0.120 45.220 45.100 -0.000 0.000 0.682 142 G HN 0.992 nan 8.290 nan 0.000 0.522 143 G N -0.630 108.100 108.800 -0.117 0.000 2.614 143 G HA2 -0.325 3.615 3.960 -0.033 0.000 0.303 143 G HA3 -0.325 3.615 3.960 -0.033 0.000 0.303 143 G C 0.907 175.565 174.900 -0.403 0.000 1.270 143 G CA 1.035 45.938 45.100 -0.329 0.000 0.988 143 G HN 1.108 nan 8.290 nan 0.000 0.551 144 W N 0.871 122.079 121.300 -0.153 0.000 2.961 144 W HA 0.370 5.010 4.660 -0.033 0.000 0.240 144 W C 2.457 178.768 176.519 -0.347 0.000 1.305 144 W CA 0.199 57.312 57.345 -0.387 0.000 1.465 144 W CB -0.228 28.825 29.460 -0.678 0.000 1.135 144 W HN 0.304 nan 8.180 nan 0.000 0.688 145 L N 0.204 121.388 121.223 -0.065 0.000 2.376 145 L HA -0.056 4.265 4.340 -0.033 0.000 0.219 145 L C 1.083 177.927 176.870 -0.044 0.000 1.133 145 L CA 0.564 55.364 54.840 -0.067 0.000 0.816 145 L CB -0.541 41.521 42.059 0.005 0.000 0.933 145 L HN -0.102 nan 8.230 nan 0.000 0.449 146 N N 0.352 119.015 118.700 -0.062 0.000 2.422 146 N HA 0.207 4.928 4.740 -0.033 0.000 0.266 146 N C 0.724 176.200 175.510 -0.056 0.000 1.007 146 N CA 0.271 53.294 53.050 -0.044 0.000 0.941 146 N CB 1.945 40.414 38.487 -0.029 0.000 1.115 146 N HN 0.007 nan 8.380 nan 0.000 0.492 147 A N 3.923 126.735 122.820 -0.014 0.000 2.076 147 A HA -0.174 4.126 4.320 -0.033 0.000 0.220 147 A C 1.903 179.476 177.584 -0.018 0.000 1.160 147 A CA 1.359 53.399 52.037 0.005 0.000 0.653 147 A CB -0.231 18.789 19.000 0.033 0.000 0.801 147 A HN 0.691 nan 8.150 nan 0.000 0.455 148 K N -0.596 119.773 120.400 -0.052 0.000 2.360 148 K HA -0.085 4.216 4.320 -0.033 0.000 0.201 148 K C 1.662 178.154 176.600 -0.180 0.000 1.046 148 K CA 1.178 57.401 56.287 -0.107 0.000 0.940 148 K CB -0.359 32.065 32.500 -0.128 0.000 0.748 148 K HN 0.353 nan 8.250 nan 0.000 0.465 149 M N -0.144 119.338 119.600 -0.198 0.000 2.202 149 M HA -0.104 4.357 4.480 -0.033 0.000 0.262 149 M C 2.051 178.382 176.300 0.051 0.000 1.063 149 M CA 1.640 56.809 55.300 -0.218 0.000 1.097 149 M CB -1.280 31.052 32.600 -0.447 0.000 1.382 149 M HN 0.287 nan 8.290 nan 0.000 0.413 150 A N 0.315 123.190 122.820 0.092 0.000 1.883 150 A HA -0.191 4.110 4.320 -0.033 0.000 0.217 150 A C 1.941 179.615 177.584 0.149 0.000 1.186 150 A CA 2.032 54.177 52.037 0.181 0.000 0.624 150 A CB -0.683 18.395 19.000 0.129 0.000 0.822 150 A HN 0.382 nan 8.150 nan 0.000 0.444 151 D N -0.044 120.388 120.400 0.054 0.000 2.097 151 D HA -0.089 4.531 4.640 -0.033 0.000 0.197 151 D C 1.982 178.289 176.300 0.013 0.000 0.984 151 D CA 1.085 55.096 54.000 0.018 0.000 0.826 151 D CB -0.364 40.423 40.800 -0.022 0.000 0.973 151 D HN 0.444 nan 8.370 nan 0.000 0.460 152 L N -0.359 120.860 121.223 -0.007 0.000 2.046 152 L HA -0.140 4.180 4.340 -0.033 0.000 0.208 152 L C 2.341 179.342 176.870 0.218 0.000 1.077 152 L CA 0.763 55.627 54.840 0.041 0.000 0.747 152 L CB -0.377 41.629 42.059 -0.088 0.000 0.896 152 L HN -0.026 nan 8.230 nan 0.000 0.432 153 F N 0.627 120.655 119.950 0.129 0.000 2.146 153 F HA -0.189 4.319 4.527 -0.033 0.000 0.298 153 F C 2.471 178.217 175.800 -0.091 0.000 1.096 153 F CA 1.777 59.796 58.000 0.032 0.000 1.275 153 F CB -0.461 38.705 39.000 0.275 0.000 1.008 153 F HN -0.075 nan 8.300 nan 0.000 0.480 154 T N 0.252 114.772 114.554 -0.056 0.000 2.746 154 T HA -0.163 4.167 4.350 -0.033 0.000 0.267 154 T C 1.753 176.308 174.700 -0.242 0.000 1.039 154 T CA 1.579 63.574 62.100 -0.176 0.000 1.142 154 T CB -0.214 68.649 68.868 -0.008 0.000 0.866 154 T HN 0.216 nan 8.240 nan 0.000 0.444 155 E N 0.410 120.517 120.200 -0.155 0.000 2.106 155 E HA -0.077 4.253 4.350 -0.033 0.000 0.192 155 E C 1.860 178.349 176.600 -0.186 0.000 0.984 155 E CA 0.834 57.155 56.400 -0.132 0.000 0.806 155 E CB -0.465 29.176 29.700 -0.098 0.000 0.750 155 E HN 0.637 nan 8.360 nan 0.000 0.458 156 Y N 1.552 121.566 120.300 -0.477 0.000 2.145 156 Y HA -0.153 4.377 4.550 -0.033 0.000 0.286 156 Y C 2.230 177.764 175.900 -0.609 0.000 1.145 156 Y CA 1.499 59.259 58.100 -0.567 0.000 1.148 156 Y CB -0.702 37.096 38.460 -1.102 0.000 0.981 156 Y HN -0.021 nan 8.280 nan 0.000 0.507 157 A N 0.228 122.316 122.820 -1.220 0.000 1.902 157 A HA -0.236 4.065 4.320 -0.033 0.000 0.217 157 A C 2.215 178.915 177.584 -1.474 0.000 1.181 157 A CA 1.932 52.983 52.037 -1.643 0.000 0.623 157 A CB -1.199 16.862 19.000 -1.565 0.000 0.818 157 A HN 0.631 nan 8.150 nan 0.000 0.443 158 D N -1.053 118.933 120.400 -0.689 0.000 2.116 158 D HA -0.210 4.411 4.640 -0.033 0.000 0.193 158 D C 1.778 177.908 176.300 -0.283 0.000 0.998 158 D CA 1.671 55.525 54.000 -0.244 0.000 0.836 158 D CB -0.281 40.539 40.800 0.034 0.000 0.951 158 D HN 0.383 nan 8.370 nan 0.000 0.449 159 F N 1.246 121.028 119.950 -0.281 0.000 2.095 159 F HA -0.251 4.256 4.527 -0.034 0.000 0.298 159 F C 2.611 178.223 175.800 -0.313 0.000 1.104 159 F CA 1.597 59.508 58.000 -0.149 0.000 1.232 159 F CB -0.506 38.592 39.000 0.163 0.000 0.987 159 F HN 0.105 nan 8.300 nan 0.000 0.475 160 C N 0.166 119.223 119.300 -0.404 0.000 2.429 160 C HA -0.160 4.281 4.460 -0.033 0.000 0.277 160 C C 2.635 177.372 174.990 -0.421 0.000 1.262 160 C CA 0.620 59.430 59.018 -0.347 0.000 1.733 160 C CB -1.671 25.764 27.740 -0.510 0.000 2.010 160 C HN 0.477 nan 8.230 nan 0.000 0.483 161 F N 1.658 121.167 119.950 -0.736 0.000 2.102 161 F HA -0.113 4.395 4.527 -0.032 0.000 0.298 161 F C 2.408 177.746 175.800 -0.770 0.000 1.105 161 F CA 1.444 58.954 58.000 -0.816 0.000 1.239 161 F CB -1.175 37.137 39.000 -1.147 0.000 0.991 161 F HN 0.229 nan 8.300 nan 0.000 0.474 162 K N -0.140 119.827 120.400 -0.723 0.000 2.063 162 K HA -0.161 4.140 4.320 -0.033 0.000 0.208 162 K C 1.825 178.177 176.600 -0.413 0.000 1.048 162 K CA 1.988 58.008 56.287 -0.445 0.000 0.928 162 K CB -0.285 32.054 32.500 -0.268 0.000 0.713 162 K HN 0.252 nan 8.250 nan 0.000 0.442 163 T N -0.305 113.829 114.554 -0.700 0.000 2.978 163 T HA 0.018 4.349 4.350 -0.033 0.000 0.262 163 T C 0.992 175.252 174.700 -0.732 0.000 1.063 163 T CA 0.893 62.437 62.100 -0.927 0.000 1.140 163 T CB -0.016 67.871 68.868 -1.634 0.000 0.886 163 T HN 0.164 nan 8.240 nan 0.000 0.470 164 F N -0.005 119.936 119.950 -0.014 0.000 2.746 164 F HA 0.430 4.937 4.527 -0.034 0.000 0.313 164 F C 2.242 178.151 175.800 0.181 0.000 1.095 164 F CA -0.755 57.312 58.000 0.112 0.000 1.224 164 F CB -0.406 38.714 39.000 0.200 0.000 1.060 164 F HN 0.126 nan 8.300 nan 0.000 0.584 165 G N 0.117 109.155 108.800 0.397 0.000 2.598 165 G HA2 -0.171 3.770 3.960 -0.033 0.000 0.215 165 G HA3 -0.171 3.770 3.960 -0.033 0.000 0.215 165 G C 1.415 176.446 174.900 0.218 0.000 1.131 165 G CA 0.482 45.851 45.100 0.450 0.000 0.785 165 G HN 0.154 nan 8.290 nan 0.000 0.539 166 N N 0.339 119.118 118.700 0.131 0.000 2.459 166 N HA 0.012 4.732 4.740 -0.033 0.000 0.181 166 N C 2.131 177.682 175.510 0.068 0.000 1.046 166 N CA 0.548 53.646 53.050 0.080 0.000 0.904 166 N CB 0.020 38.537 38.487 0.050 0.000 0.964 166 N HN 0.385 nan 8.380 nan 0.000 0.444 167 R N -0.809 119.741 120.500 0.084 0.000 2.194 167 R HA 0.257 4.577 4.340 -0.033 0.000 0.194 167 R C 0.026 176.319 176.300 -0.012 0.000 0.985 167 R CA 0.030 56.160 56.100 0.049 0.000 1.104 167 R CB 0.566 30.911 30.300 0.076 0.000 1.092 167 R HN -0.123 nan 8.270 nan 0.000 0.555 168 V N 3.096 122.976 119.914 -0.058 0.000 2.455 168 V HA 0.092 4.192 4.120 -0.033 0.000 0.273 168 V C 0.532 176.408 176.094 -0.365 0.000 1.045 168 V CA 0.305 62.399 62.300 -0.343 0.000 0.976 168 V CB 1.447 32.793 31.823 -0.795 0.000 0.993 168 V HN 0.191 nan 8.190 nan 0.000 0.475 169 K N 2.722 122.881 120.400 -0.401 0.000 2.402 169 K HA 0.243 4.543 4.320 -0.033 0.000 0.204 169 K C -0.196 175.948 176.600 -0.759 0.000 1.056 169 K CA 0.099 56.132 56.287 -0.423 0.000 1.069 169 K CB 0.492 32.781 32.500 -0.351 0.000 0.888 169 K HN 0.764 nan 8.250 nan 0.000 0.546 170 H N -0.837 117.813 119.070 -0.698 0.000 2.970 170 H HA 0.299 4.835 4.556 -0.033 0.000 0.315 170 H C -1.218 173.641 175.328 -0.782 0.000 0.992 170 H CA -0.535 55.080 56.048 -0.722 0.000 1.363 170 H CB 0.468 29.441 29.762 -1.314 0.000 1.532 170 H HN -0.049 nan 8.280 nan 0.000 0.514 171 W N 2.918 123.983 121.300 -0.392 0.000 2.639 171 W HA 0.621 5.261 4.660 -0.033 0.000 0.347 171 W C -0.849 175.358 176.519 -0.520 0.000 1.067 171 W CA -0.714 56.417 57.345 -0.358 0.000 1.218 171 W CB 1.234 30.529 29.460 -0.276 0.000 1.393 171 W HN 0.325 nan 8.180 nan 0.000 0.557 172 F N 0.302 120.403 119.950 0.251 0.000 2.563 172 F HA 0.332 4.839 4.527 -0.033 0.000 0.316 172 F C 1.309 177.171 175.800 0.102 0.000 1.076 172 F CA -0.824 57.277 58.000 0.168 0.000 0.921 172 F CB 1.880 40.935 39.000 0.092 0.000 1.209 172 F HN 0.398 nan 8.300 nan 0.000 0.462 173 T N -1.147 113.546 114.554 0.232 0.000 2.739 173 T HA 0.187 4.518 4.350 -0.033 0.000 0.246 173 T C 0.393 174.928 174.700 -0.276 0.000 1.058 173 T CA 0.836 62.896 62.100 -0.067 0.000 1.184 173 T CB -0.268 68.488 68.868 -0.187 0.000 0.887 173 T HN 0.243 nan 8.240 nan 0.000 0.408 174 F N 1.508 121.529 119.950 0.119 0.000 2.557 174 F HA 0.630 5.138 4.527 -0.033 0.000 0.336 174 F C 0.173 175.862 175.800 -0.185 0.000 1.058 174 F CA -1.417 56.545 58.000 -0.064 0.000 0.988 174 F CB 1.295 40.046 39.000 -0.415 0.000 1.275 174 F HN 0.179 nan 8.300 nan 0.000 0.488 175 N N 0.326 118.983 118.700 -0.072 0.000 2.448 175 N HA 0.220 4.941 4.740 -0.033 0.000 0.279 175 N C -1.577 173.686 175.510 -0.411 0.000 1.025 175 N CA -0.379 52.437 53.050 -0.390 0.000 0.898 175 N CB 0.849 38.832 38.487 -0.840 0.000 1.303 175 N HN 0.599 nan 8.380 nan 0.000 0.495 176 Q N 1.648 121.199 119.800 -0.415 0.000 2.443 176 Q HA -0.144 4.177 4.340 -0.033 0.000 0.337 176 Q C -1.679 174.006 176.000 -0.525 0.000 1.401 176 Q CA 0.326 55.900 55.803 -0.381 0.000 0.943 176 Q CB -0.759 27.846 28.738 -0.221 0.000 1.177 176 Q HN 0.667 nan 8.270 nan 0.000 0.394 177 P HA -0.236 nan 4.420 nan 0.000 0.219 177 P C 1.080 177.902 177.300 -0.797 0.000 1.146 177 P CA 1.116 63.437 63.100 -1.297 0.000 0.808 177 P CB -0.030 30.623 31.700 -1.745 0.000 0.779 178 R N -0.047 120.041 120.500 -0.687 0.000 2.091 178 R HA -0.116 4.205 4.340 -0.033 0.000 0.238 178 R C 2.181 178.389 176.300 -0.153 0.000 1.136 178 R CA 1.407 57.370 56.100 -0.228 0.000 0.959 178 R CB -0.448 29.862 30.300 0.016 0.000 0.856 178 R HN 0.080 nan 8.270 nan 0.000 0.437 179 I N 0.528 120.967 120.570 -0.219 0.000 2.353 179 I HA -0.183 3.968 4.170 -0.033 0.000 0.248 179 I C 2.394 178.342 176.117 -0.282 0.000 1.119 179 I CA 0.863 62.034 61.300 -0.215 0.000 1.417 179 I CB -0.909 36.955 38.000 -0.227 0.000 1.078 179 I HN 0.045 nan 8.210 nan 0.000 0.421 180 V N 1.613 121.323 119.914 -0.340 0.000 2.287 180 V HA -0.276 3.825 4.120 -0.033 0.000 0.248 180 V C 2.869 178.966 176.094 0.005 0.000 1.053 180 V CA 1.944 64.105 62.300 -0.231 0.000 1.027 180 V CB -1.184 30.569 31.823 -0.117 0.000 0.646 180 V HN 0.451 nan 8.190 nan 0.000 0.447 181 A N -0.266 122.533 122.820 -0.035 0.000 1.873 181 A HA -0.173 4.128 4.320 -0.033 0.000 0.215 181 A C 2.165 179.785 177.584 0.060 0.000 1.186 181 A CA 2.110 54.165 52.037 0.029 0.000 0.616 181 A CB -0.551 18.382 19.000 -0.111 0.000 0.823 181 A HN 0.457 nan 8.150 nan 0.000 0.442 182 L N -0.378 120.848 121.223 0.006 0.000 2.005 182 L HA -0.043 4.278 4.340 -0.033 0.000 0.207 182 L C 2.224 179.100 176.870 0.009 0.000 1.072 182 L CA 1.833 56.709 54.840 0.061 0.000 0.744 182 L CB -0.376 41.754 42.059 0.117 0.000 0.895 182 L HN 0.377 nan 8.230 nan 0.000 0.433 183 L N -1.124 120.056 121.223 -0.071 0.000 2.209 183 L HA 0.093 4.414 4.340 -0.033 0.000 0.207 183 L C 2.400 179.171 176.870 -0.167 0.000 1.094 183 L CA 0.788 55.555 54.840 -0.122 0.000 0.790 183 L CB -1.065 40.883 42.059 -0.184 0.000 0.932 183 L HN 0.436 nan 8.230 nan 0.000 0.447 184 G N -1.280 107.416 108.800 -0.174 0.000 2.464 184 G HA2 -0.181 3.760 3.960 -0.033 0.000 0.217 184 G HA3 -0.181 3.760 3.960 -0.033 0.000 0.217 184 G C 1.001 175.584 174.900 -0.529 0.000 1.138 184 G CA 0.483 45.365 45.100 -0.364 0.000 0.793 184 G HN 0.367 nan 8.290 nan 0.000 0.539 185 Y N -1.752 118.506 120.300 -0.068 0.000 2.515 185 Y HA 0.237 4.767 4.550 -0.033 0.000 0.267 185 Y C 1.636 177.519 175.900 -0.029 0.000 1.058 185 Y CA -0.166 57.909 58.100 -0.041 0.000 1.231 185 Y CB 0.739 39.179 38.460 -0.033 0.000 1.350 185 Y HN 0.126 nan 8.280 nan 0.000 0.554 186 D N 0.158 120.620 120.400 0.103 0.000 2.805 186 D HA -0.047 4.574 4.640 -0.033 0.000 0.271 186 D C 1.567 177.881 176.300 0.024 0.000 1.166 186 D CA 1.247 55.291 54.000 0.073 0.000 1.004 186 D CB 0.228 41.097 40.800 0.115 0.000 1.136 186 D HN 0.261 nan 8.370 nan 0.000 0.444 187 Q N -0.313 119.488 119.800 0.001 0.000 2.269 187 Q HA 0.181 4.501 4.340 -0.033 0.000 0.201 187 Q C 1.012 176.991 176.000 -0.034 0.000 0.946 187 Q CA 0.789 56.579 55.803 -0.021 0.000 0.877 187 Q CB 0.408 29.128 28.738 -0.030 0.000 0.963 187 Q HN 0.483 nan 8.270 nan 0.000 0.472 188 G N 1.518 110.280 108.800 -0.064 0.000 2.198 188 G HA2 -0.299 3.641 3.960 -0.033 0.000 0.260 188 G HA3 -0.299 3.641 3.960 -0.033 0.000 0.260 188 G C 0.682 175.543 174.900 -0.066 0.000 1.025 188 G CA 0.810 45.855 45.100 -0.092 0.000 0.769 188 G HN 0.472 nan 8.290 nan 0.000 0.507 189 T N -3.766 110.748 114.554 -0.066 0.000 3.040 189 T HA 0.342 4.673 4.350 -0.033 0.000 0.250 189 T C 0.713 175.371 174.700 -0.071 0.000 1.058 189 T CA 0.596 62.694 62.100 -0.003 0.000 0.988 189 T CB 0.623 69.504 68.868 0.020 0.000 0.993 189 T HN 0.258 nan 8.240 nan 0.000 0.519 190 N N 2.004 120.536 118.700 -0.280 0.000 2.402 190 N HA 0.545 5.265 4.740 -0.033 0.000 0.294 190 N C -3.059 171.990 175.510 -0.767 0.000 1.203 190 N CA -2.137 50.514 53.050 -0.665 0.000 0.838 190 N CB 1.707 39.907 38.487 -0.479 0.000 1.306 190 N HN 0.008 nan 8.380 nan 0.000 0.510 191 P HA 0.118 nan 4.420 nan 0.000 0.268 191 P C -2.136 174.866 177.300 -0.496 0.000 1.205 191 P CA -0.782 61.886 63.100 -0.720 0.000 0.771 191 P CB 0.244 31.434 31.700 -0.850 0.000 0.858 192 P HA 0.052 nan 4.420 nan 0.000 0.255 192 P C -0.233 176.905 177.300 -0.270 0.000 1.357 192 P CA -0.055 62.855 63.100 -0.317 0.000 0.839 192 P CB -0.134 31.401 31.700 -0.275 0.000 1.356 193 K N -0.189 120.034 120.400 -0.294 0.000 3.150 193 K HA -0.163 4.137 4.320 -0.033 0.000 0.267 193 K C -0.126 176.375 176.600 -0.166 0.000 1.028 193 K CA 0.485 56.673 56.287 -0.165 0.000 0.753 193 K CB -1.456 31.026 32.500 -0.031 0.000 1.288 193 K HN 0.416 nan 8.250 nan 0.000 0.473 194 R N 0.040 120.384 120.500 -0.260 0.000 2.474 194 R HA 0.653 4.973 4.340 -0.033 0.000 0.295 194 R C 0.108 176.358 176.300 -0.082 0.000 0.980 194 R CA -0.097 55.905 56.100 -0.163 0.000 0.934 194 R CB 1.510 31.704 30.300 -0.177 0.000 1.101 194 R HN 0.541 nan 8.270 nan 0.000 0.469 195 C N -1.373 117.913 119.300 -0.023 0.000 3.165 195 C HA 0.255 4.695 4.460 -0.033 0.000 0.345 195 C C 1.550 176.547 174.990 0.011 0.000 1.367 195 C CA -0.780 58.240 59.018 0.004 0.000 1.205 195 C CB 1.087 28.821 27.740 -0.011 0.000 1.447 195 C HN 0.801 nan 8.230 nan 0.000 0.451 196 T N 1.082 115.645 114.554 0.016 0.000 2.708 196 T HA -0.152 4.178 4.350 -0.033 0.000 0.266 196 T C 1.600 176.303 174.700 0.005 0.000 1.037 196 T CA 2.312 64.420 62.100 0.015 0.000 1.146 196 T CB -0.353 68.525 68.868 0.015 0.000 0.865 196 T HN 0.909 nan 8.240 nan 0.000 0.435 197 K N 0.243 120.643 120.400 -0.000 0.000 2.459 197 K HA 0.138 4.438 4.320 -0.033 0.000 0.193 197 K C 0.511 177.107 176.600 -0.007 0.000 1.030 197 K CA 0.064 56.349 56.287 -0.004 0.000 1.026 197 K CB -0.362 32.135 32.500 -0.005 0.000 0.809 197 K HN 0.213 nan 8.250 nan 0.000 0.504 198 C N 1.845 121.139 119.300 -0.010 0.000 2.652 198 C HA 0.281 4.722 4.460 -0.033 0.000 0.412 198 C C 2.096 177.075 174.990 -0.018 0.000 1.294 198 C CA -0.151 58.856 59.018 -0.018 0.000 2.127 198 C CB 0.756 28.479 27.740 -0.029 0.000 2.691 198 C HN 0.633 nan 8.230 nan 0.000 0.615 199 A N 2.708 125.515 122.820 -0.020 0.000 1.940 199 A HA -0.054 4.247 4.320 -0.033 0.000 0.219 199 A C 2.188 179.758 177.584 -0.023 0.000 1.176 199 A CA 2.128 54.153 52.037 -0.021 0.000 0.631 199 A CB -0.694 18.292 19.000 -0.023 0.000 0.814 199 A HN 1.143 nan 8.150 nan 0.000 0.446 200 A N -1.617 121.185 122.820 -0.030 0.000 2.168 200 A HA 0.435 4.735 4.320 -0.033 0.000 0.215 200 A C 1.521 179.090 177.584 -0.026 0.000 1.152 200 A CA 1.482 53.498 52.037 -0.035 0.000 0.716 200 A CB -1.101 17.867 19.000 -0.053 0.000 0.794 200 A HN 2.187 nan 8.150 nan 0.000 0.465 201 G N -3.049 105.740 108.800 -0.018 0.000 2.631 201 G HA2 0.496 4.436 3.960 -0.033 0.000 0.504 201 G HA3 0.496 4.436 3.960 -0.033 0.000 0.504 201 G C 0.415 175.316 174.900 0.002 0.000 1.306 201 G CA -0.158 44.939 45.100 -0.005 0.000 0.897 201 G HN 2.452 nan 8.290 nan 0.000 0.520 202 G N -0.855 107.958 108.800 0.023 0.000 2.347 202 G HA2 0.502 4.442 3.960 -0.033 0.000 0.341 202 G HA3 0.502 4.442 3.960 -0.033 0.000 0.341 202 G C -1.156 173.774 174.900 0.049 0.000 1.287 202 G CA 0.450 45.579 45.100 0.049 0.000 0.984 202 G HN 2.386 nan 8.290 nan 0.000 0.526 203 N N -0.720 118.022 118.700 0.071 0.000 2.655 203 N HA 0.372 5.092 4.740 -0.033 0.000 0.277 203 N C 0.785 176.344 175.510 0.082 0.000 1.177 203 N CA 0.200 53.288 53.050 0.064 0.000 0.882 203 N CB 1.496 40.018 38.487 0.060 0.000 1.481 203 N HN 0.449 nan 8.380 nan 0.000 0.547 204 S N 1.186 116.928 115.700 0.069 0.000 2.474 204 S HA -0.043 4.407 4.470 -0.033 0.000 0.235 204 S C 1.621 176.280 174.600 0.098 0.000 0.997 204 S CA 1.120 59.364 58.200 0.075 0.000 0.949 204 S CB 0.158 63.387 63.200 0.047 0.000 0.766 204 S HN 0.682 nan 8.310 nan 0.000 0.517 205 A N 1.167 124.053 122.820 0.110 0.000 2.132 205 A HA 0.083 4.384 4.320 -0.033 0.000 0.213 205 A C 2.174 179.909 177.584 0.252 0.000 1.154 205 A CA 1.314 53.452 52.037 0.168 0.000 0.753 205 A CB -0.360 18.706 19.000 0.110 0.000 0.826 205 A HN 0.579 nan 8.150 nan 0.000 0.469 206 T N -4.181 110.483 114.554 0.183 0.000 3.058 206 T HA 0.139 4.470 4.350 -0.033 0.000 0.247 206 T C 1.503 176.297 174.700 0.156 0.000 0.987 206 T CA 0.629 62.846 62.100 0.195 0.000 1.062 206 T CB -0.220 68.707 68.868 0.099 0.000 1.048 206 T HN 0.347 nan 8.240 nan 0.000 0.468 207 E N 2.287 122.542 120.200 0.091 0.000 2.106 207 E HA -0.021 4.309 4.350 -0.033 0.000 0.192 207 E C -0.741 175.805 176.600 -0.089 0.000 0.984 207 E CA 1.244 57.658 56.400 0.023 0.000 0.806 207 E CB -1.028 28.747 29.700 0.124 0.000 0.750 207 E HN 0.450 nan 8.360 nan 0.000 0.458 208 P HA -0.178 nan 4.420 nan 0.000 0.216 208 P C 0.724 177.956 177.300 -0.114 0.000 1.150 208 P CA 1.284 64.280 63.100 -0.175 0.000 0.837 208 P CB -0.089 31.414 31.700 -0.330 0.000 0.786 209 Y N -1.244 119.133 120.300 0.129 0.000 2.263 209 Y HA -0.059 4.472 4.550 -0.032 0.000 0.292 209 Y C 2.338 178.262 175.900 0.040 0.000 1.130 209 Y CA 0.667 58.860 58.100 0.156 0.000 1.179 209 Y CB -1.288 37.177 38.460 0.008 0.000 0.998 209 Y HN -0.107 nan 8.280 nan 0.000 0.532 210 I N -1.029 119.597 120.570 0.093 0.000 2.179 210 I HA -0.287 3.864 4.170 -0.033 0.000 0.242 210 I C 2.163 178.252 176.117 -0.047 0.000 1.088 210 I CA 1.110 62.414 61.300 0.006 0.000 1.357 210 I CB -0.585 37.392 38.000 -0.039 0.000 1.051 210 I HN 0.022 nan 8.210 nan 0.000 0.409 211 V N 1.027 120.826 119.914 -0.192 0.000 2.295 211 V HA -0.320 3.780 4.120 -0.033 0.000 0.246 211 V C 2.718 178.694 176.094 -0.198 0.000 1.049 211 V CA 2.097 64.203 62.300 -0.323 0.000 1.024 211 V CB -1.040 30.420 31.823 -0.605 0.000 0.648 211 V HN 0.512 nan 8.190 nan 0.000 0.447 212 A N -0.826 121.923 122.820 -0.119 0.000 1.902 212 A HA -0.310 3.990 4.320 -0.033 0.000 0.217 212 A C 2.093 179.683 177.584 0.010 0.000 1.181 212 A CA 2.365 54.301 52.037 -0.168 0.000 0.623 212 A CB -0.855 17.686 19.000 -0.765 0.000 0.818 212 A HN 0.715 nan 8.150 nan 0.000 0.443 213 H N 0.376 119.443 119.070 -0.005 0.000 2.353 213 H HA -0.072 4.464 4.556 -0.032 0.000 0.300 213 H C 1.969 177.314 175.328 0.028 0.000 1.090 213 H CA 2.001 58.081 56.048 0.054 0.000 1.327 213 H CB -0.022 29.737 29.762 -0.005 0.000 1.383 213 H HN 0.419 nan 8.280 nan 0.000 0.508 214 N N -0.320 118.389 118.700 0.015 0.000 2.244 214 N HA -0.130 4.590 4.740 -0.033 0.000 0.183 214 N C 1.744 177.159 175.510 -0.159 0.000 1.016 214 N CA 0.902 53.923 53.050 -0.050 0.000 0.866 214 N CB -0.429 38.044 38.487 -0.024 0.000 0.980 214 N HN 0.357 nan 8.380 nan 0.000 0.430 215 F N 1.175 120.905 119.950 -0.368 0.000 2.134 215 F HA -0.056 4.451 4.527 -0.033 0.000 0.299 215 F C 2.233 177.850 175.800 -0.306 0.000 1.097 215 F CA 0.585 58.120 58.000 -0.774 0.000 1.264 215 F CB -0.180 38.203 39.000 -1.028 0.000 1.001 215 F HN -0.041 nan 8.300 nan 0.000 0.479 216 L N -0.336 120.930 121.223 0.072 0.000 2.017 216 L HA -0.253 4.068 4.340 -0.033 0.000 0.208 216 L C 2.294 179.254 176.870 0.149 0.000 1.073 216 L CA 1.184 56.100 54.840 0.128 0.000 0.745 216 L CB -0.669 41.480 42.059 0.152 0.000 0.894 216 L HN 0.186 nan 8.230 nan 0.000 0.432 217 L N -1.297 119.977 121.223 0.084 0.000 2.093 217 L HA -0.168 4.152 4.340 -0.033 0.000 0.208 217 L C 2.634 179.603 176.870 0.165 0.000 1.085 217 L CA 0.915 55.813 54.840 0.096 0.000 0.755 217 L CB -0.421 41.660 42.059 0.036 0.000 0.904 217 L HN 0.195 nan 8.230 nan 0.000 0.435 218 S N -1.456 114.376 115.700 0.220 0.000 2.371 218 S HA -0.207 4.243 4.470 -0.033 0.000 0.224 218 S C 1.871 176.752 174.600 0.467 0.000 1.029 218 S CA 1.087 59.506 58.200 0.366 0.000 0.978 218 S CB -0.324 63.138 63.200 0.437 0.000 0.833 218 S HN 0.529 nan 8.310 nan 0.000 0.466 219 H N 2.065 121.390 119.070 0.425 0.000 2.290 219 H HA -0.030 4.506 4.556 -0.033 0.000 0.298 219 H C 2.073 177.517 175.328 0.193 0.000 1.087 219 H CA 1.857 58.107 56.048 0.337 0.000 1.291 219 H CB -0.548 29.382 29.762 0.280 0.000 1.369 219 H HN 0.304 nan 8.280 nan 0.000 0.492 220 A N 0.778 123.688 122.820 0.149 0.000 1.933 220 A HA -0.067 4.234 4.320 -0.033 0.000 0.218 220 A C 2.613 180.197 177.584 0.001 0.000 1.175 220 A CA 1.741 53.801 52.037 0.037 0.000 0.628 220 A CB -1.327 17.711 19.000 0.063 0.000 0.814 220 A HN 0.660 nan 8.150 nan 0.000 0.444 221 A N -0.194 122.669 122.820 0.072 0.000 1.898 221 A HA 0.203 4.503 4.320 -0.033 0.000 0.216 221 A C 2.500 180.116 177.584 0.054 0.000 1.181 221 A CA 1.966 54.045 52.037 0.071 0.000 0.620 221 A CB -0.974 18.095 19.000 0.115 0.000 0.819 221 A HN 1.021 nan 8.150 nan 0.000 0.442 222 A N -0.625 122.244 122.820 0.081 0.000 1.898 222 A HA 0.025 4.325 4.320 -0.033 0.000 0.216 222 A C 2.213 179.814 177.584 0.029 0.000 1.181 222 A CA 1.732 53.795 52.037 0.044 0.000 0.620 222 A CB -0.848 18.174 19.000 0.038 0.000 0.819 222 A HN 0.367 nan 8.150 nan 0.000 0.442 223 V N -0.161 119.679 119.914 -0.122 0.000 2.358 223 V HA -0.215 3.885 4.120 -0.033 0.000 0.246 223 V C 3.045 179.104 176.094 -0.058 0.000 1.047 223 V CA 1.766 63.972 62.300 -0.157 0.000 1.035 223 V CB -1.150 30.497 31.823 -0.293 0.000 0.658 223 V HN 0.609 nan 8.190 nan 0.000 0.452 224 A N 0.444 123.237 122.820 -0.046 0.000 1.908 224 A HA -0.285 4.016 4.320 -0.033 0.000 0.218 224 A C 2.299 179.869 177.584 -0.024 0.000 1.181 224 A CA 2.305 54.322 52.037 -0.033 0.000 0.627 224 A CB -0.523 18.463 19.000 -0.023 0.000 0.818 224 A HN 0.473 nan 8.150 nan 0.000 0.445 225 R N -1.397 119.114 120.500 0.019 0.000 2.066 225 R HA -0.156 4.165 4.340 -0.033 0.000 0.232 225 R C 1.926 178.257 176.300 0.051 0.000 1.131 225 R CA 2.032 58.160 56.100 0.048 0.000 0.955 225 R CB -1.147 29.225 30.300 0.119 0.000 0.851 225 R HN 0.564 nan 8.270 nan 0.000 0.432 226 Y N 0.890 121.121 120.300 -0.116 0.000 2.097 226 Y HA -0.227 4.304 4.550 -0.033 0.000 0.282 226 Y C 2.082 177.834 175.900 -0.247 0.000 1.152 226 Y CA 2.327 60.203 58.100 -0.374 0.000 1.136 226 Y CB -0.152 37.804 38.460 -0.839 0.000 0.975 226 Y HN 0.041 nan 8.280 nan 0.000 0.498 227 R N -0.948 119.470 120.500 -0.137 0.000 2.092 227 R HA -0.123 4.198 4.340 -0.033 0.000 0.231 227 R C 2.299 178.469 176.300 -0.217 0.000 1.119 227 R CA 1.971 57.965 56.100 -0.177 0.000 0.970 227 R CB -0.642 29.611 30.300 -0.080 0.000 0.864 227 R HN 0.539 nan 8.270 nan 0.000 0.440 228 T N -1.598 112.846 114.554 -0.183 0.000 3.014 228 T HA -0.013 4.318 4.350 -0.033 0.000 0.263 228 T C 1.810 176.356 174.700 -0.257 0.000 1.078 228 T CA 0.842 62.834 62.100 -0.180 0.000 1.135 228 T CB 0.189 68.980 68.868 -0.129 0.000 0.895 228 T HN 0.156 nan 8.240 nan 0.000 0.480 229 K N -1.149 119.035 120.400 -0.359 0.000 2.367 229 K HA 0.222 4.523 4.320 -0.033 0.000 0.198 229 K C 1.157 177.288 176.600 -0.781 0.000 1.132 229 K CA 0.018 55.960 56.287 -0.575 0.000 0.941 229 K CB 0.431 32.504 32.500 -0.711 0.000 1.052 229 K HN 0.341 nan 8.250 nan 0.000 0.507 230 Y N 0.186 120.213 120.300 -0.455 0.000 2.535 230 Y HA 0.160 4.691 4.550 -0.032 0.000 0.264 230 Y C 2.206 177.688 175.900 -0.698 0.000 1.087 230 Y CA -0.069 57.693 58.100 -0.565 0.000 1.285 230 Y CB 0.177 38.245 38.460 -0.654 0.000 1.200 230 Y HN 0.036 nan 8.280 nan 0.000 0.514 231 Q N 1.239 120.586 119.800 -0.755 0.000 2.124 231 Q HA -0.171 4.150 4.340 -0.033 0.000 0.202 231 Q C 2.222 178.057 176.000 -0.274 0.000 0.977 231 Q CA 1.588 57.032 55.803 -0.599 0.000 0.850 231 Q CB -0.115 28.360 28.738 -0.439 0.000 0.901 231 Q HN 0.481 nan 8.270 nan 0.000 0.429 232 A N 0.770 123.451 122.820 -0.232 0.000 1.883 232 A HA -0.128 4.173 4.320 -0.033 0.000 0.217 232 A C 2.291 179.808 177.584 -0.111 0.000 1.186 232 A CA 2.224 54.173 52.037 -0.147 0.000 0.624 232 A CB -0.847 18.070 19.000 -0.138 0.000 0.822 232 A HN 0.519 nan 8.150 nan 0.000 0.444 233 A N -1.190 121.562 122.820 -0.114 0.000 1.898 233 A HA -0.084 4.216 4.320 -0.033 0.000 0.214 233 A C 2.121 179.680 177.584 -0.042 0.000 1.183 233 A CA 1.434 53.431 52.037 -0.065 0.000 0.622 233 A CB -0.394 18.577 19.000 -0.048 0.000 0.824 233 A HN 0.628 nan 8.150 nan 0.000 0.444 234 Q N -1.648 118.120 119.800 -0.053 0.000 2.250 234 Q HA -0.007 4.313 4.340 -0.033 0.000 0.200 234 Q C -0.243 175.766 176.000 0.015 0.000 0.941 234 Q CA 0.404 56.211 55.803 0.007 0.000 0.872 234 Q CB 0.218 28.994 28.738 0.064 0.000 0.965 234 Q HN 0.543 nan 8.270 nan 0.000 0.480 235 Q N -0.632 119.157 119.800 -0.019 0.000 2.468 235 Q HA -0.163 4.158 4.340 -0.033 0.000 0.289 235 Q C -0.013 175.993 176.000 0.009 0.000 1.299 235 Q CA 0.999 56.797 55.803 -0.009 0.000 0.838 235 Q CB -2.038 26.686 28.738 -0.023 0.000 1.195 235 Q HN 0.493 nan 8.270 nan 0.000 0.456 236 G N -0.302 108.564 108.800 0.111 0.000 2.795 236 G HA2 0.704 4.644 3.960 -0.033 0.000 0.267 236 G HA3 0.704 4.644 3.960 -0.033 0.000 0.267 236 G C -0.429 174.461 174.900 -0.016 0.000 1.362 236 G CA -0.643 44.463 45.100 0.009 0.000 1.048 236 G HN 0.026 nan 8.290 nan 0.000 0.547 237 K N -1.385 118.883 120.400 -0.220 0.000 2.477 237 K HA 0.626 4.927 4.320 -0.033 0.000 0.255 237 K C -1.642 174.679 176.600 -0.465 0.000 0.952 237 K CA -0.685 55.407 56.287 -0.326 0.000 0.826 237 K CB 2.984 35.324 32.500 -0.266 0.000 1.331 237 K HN 0.230 nan 8.250 nan 0.000 0.437 238 V N 1.208 120.766 119.914 -0.592 0.000 2.577 238 V HA 0.598 4.699 4.120 -0.033 0.000 0.303 238 V C 0.054 175.840 176.094 -0.512 0.000 1.042 238 V CA -0.669 61.336 62.300 -0.491 0.000 0.872 238 V CB 1.595 33.111 31.823 -0.512 0.000 0.998 238 V HN 1.009 nan 8.190 nan 0.000 0.423 239 G N 3.069 111.637 108.800 -0.386 0.000 3.217 239 G HA2 0.889 4.830 3.960 -0.033 0.000 0.213 239 G HA3 0.889 4.830 3.960 -0.033 0.000 0.213 239 G C -1.343 173.770 174.900 0.355 0.000 1.294 239 G CA -0.657 44.407 45.100 -0.060 0.000 0.987 239 G HN 0.692 nan 8.290 nan 0.000 0.584 240 I N -1.091 119.715 120.570 0.394 0.000 2.913 240 I HA 0.563 4.714 4.170 -0.033 0.000 0.302 240 I C -1.384 174.812 176.117 0.132 0.000 1.246 240 I CA -0.937 60.488 61.300 0.208 0.000 1.010 240 I CB 2.414 40.302 38.000 -0.186 0.000 1.259 240 I HN 0.279 nan 8.210 nan 0.000 0.434 241 V N 7.200 127.066 119.914 -0.079 0.000 2.384 241 V HA 0.492 4.592 4.120 -0.033 0.000 0.287 241 V C -0.377 175.565 176.094 -0.254 0.000 1.020 241 V CA -0.412 61.739 62.300 -0.248 0.000 0.850 241 V CB 1.379 32.930 31.823 -0.453 0.000 0.987 241 V HN 0.431 nan 8.190 nan 0.000 0.436 242 L N 4.991 126.105 121.223 -0.182 0.000 2.365 242 L HA 0.585 4.906 4.340 -0.033 0.000 0.273 242 L C -0.237 176.621 176.870 -0.019 0.000 1.000 242 L CA -0.850 53.883 54.840 -0.179 0.000 0.819 242 L CB 2.142 44.120 42.059 -0.135 0.000 1.284 242 L HN 0.659 nan 8.230 nan 0.000 0.418 243 D N 1.629 122.044 120.400 0.025 0.000 2.345 243 D HA 0.208 4.828 4.640 -0.033 0.000 0.247 243 D C -1.008 175.589 176.300 0.495 0.000 1.108 243 D CA -0.073 54.061 54.000 0.224 0.000 0.894 243 D CB 2.289 43.211 40.800 0.204 0.000 1.203 243 D HN 0.178 nan 8.370 nan 0.000 0.430 244 F N 1.897 121.985 119.950 0.231 0.000 2.671 244 F HA 0.295 4.802 4.527 -0.033 0.000 0.332 244 F C -1.518 174.284 175.800 0.004 0.000 1.189 244 F CA -1.359 56.701 58.000 0.099 0.000 0.988 244 F CB 1.036 40.132 39.000 0.160 0.000 1.258 244 F HN 0.185 nan 8.300 nan 0.000 0.471 245 N N 4.677 123.279 118.700 -0.163 0.000 2.443 245 N HA 0.134 4.854 4.740 -0.033 0.000 0.295 245 N C -0.581 174.521 175.510 -0.681 0.000 1.076 245 N CA -0.355 52.513 53.050 -0.303 0.000 0.919 245 N CB 1.867 40.301 38.487 -0.089 0.000 1.176 245 N HN 0.748 nan 8.380 nan 0.000 0.487 246 W N 2.409 123.250 121.300 -0.766 0.000 2.170 246 W HA 0.164 4.805 4.660 -0.033 0.000 0.336 246 W C -1.131 174.979 176.519 -0.681 0.000 1.283 246 W CA -0.065 56.854 57.345 -0.710 0.000 1.224 246 W CB 0.444 29.618 29.460 -0.476 0.000 1.132 246 W HN 0.438 nan 8.180 nan 0.000 0.571 247 Y N 3.269 122.883 120.300 -1.144 0.000 2.350 247 Y HA 0.182 4.713 4.550 -0.032 0.000 0.338 247 Y C -0.428 174.820 175.900 -1.086 0.000 0.961 247 Y CA -0.938 56.685 58.100 -0.796 0.000 1.100 247 Y CB 1.889 40.102 38.460 -0.411 0.000 1.179 247 Y HN 0.357 nan 8.280 nan 0.000 0.454 248 E N 2.204 122.244 120.200 -0.266 0.000 2.199 248 E HA 0.723 5.054 4.350 -0.033 0.000 0.265 248 E C -0.997 175.732 176.600 0.214 0.000 0.882 248 E CA -0.737 55.721 56.400 0.095 0.000 0.759 248 E CB 1.337 31.340 29.700 0.504 0.000 1.148 248 E HN 0.712 nan 8.360 nan 0.000 0.412 249 A N 4.151 127.068 122.820 0.162 0.000 2.540 249 A HA 0.057 4.357 4.320 -0.033 0.000 0.239 249 A C 0.900 178.576 177.584 0.155 0.000 1.061 249 A CA -0.159 51.956 52.037 0.130 0.000 0.758 249 A CB 0.158 19.213 19.000 0.091 0.000 0.991 249 A HN 0.874 nan 8.150 nan 0.000 0.502 250 L N 2.668 123.940 121.223 0.082 0.000 2.131 250 L HA 0.009 4.330 4.340 -0.033 0.000 0.210 250 L C 1.207 178.034 176.870 -0.072 0.000 1.092 250 L CA 2.534 57.348 54.840 -0.043 0.000 0.759 250 L CB -0.508 41.512 42.059 -0.066 0.000 0.903 250 L HN 0.987 nan 8.230 nan 0.000 0.435 251 S N -2.920 112.770 115.700 -0.016 0.000 2.671 251 S HA 0.291 4.742 4.470 -0.033 0.000 0.277 251 S C 0.142 174.750 174.600 0.014 0.000 1.165 251 S CA -0.389 57.802 58.200 -0.015 0.000 0.822 251 S CB 0.752 63.938 63.200 -0.024 0.000 1.150 251 S HN 0.066 nan 8.310 nan 0.000 0.479 252 N N 1.311 120.019 118.700 0.013 0.000 2.370 252 N HA 0.145 4.865 4.740 -0.033 0.000 0.198 252 N C 0.380 175.903 175.510 0.022 0.000 1.156 252 N CA 0.325 53.390 53.050 0.026 0.000 0.839 252 N CB -0.164 38.337 38.487 0.023 0.000 0.989 252 N HN 0.728 nan 8.380 nan 0.000 0.468 253 S N -1.878 113.831 115.700 0.015 0.000 2.568 253 S HA 0.007 4.458 4.470 -0.033 0.000 0.282 253 S C 1.414 176.026 174.600 0.019 0.000 1.338 253 S CA -0.195 58.013 58.200 0.013 0.000 1.045 253 S CB 0.887 64.091 63.200 0.006 0.000 0.873 253 S HN 0.211 nan 8.310 nan 0.000 0.516 254 T N 2.071 116.636 114.554 0.018 0.000 2.699 254 T HA -0.206 4.124 4.350 -0.033 0.000 0.268 254 T C 1.783 176.495 174.700 0.020 0.000 1.036 254 T CA 2.036 64.148 62.100 0.022 0.000 1.147 254 T CB -0.596 68.283 68.868 0.018 0.000 0.862 254 T HN 0.967 nan 8.240 nan 0.000 0.446 255 E N 1.076 121.284 120.200 0.015 0.000 2.107 255 E HA -0.158 4.173 4.350 -0.033 0.000 0.191 255 E C 1.482 178.089 176.600 0.013 0.000 0.982 255 E CA 1.321 57.728 56.400 0.012 0.000 0.809 255 E CB -0.191 29.512 29.700 0.007 0.000 0.756 255 E HN 0.308 nan 8.360 nan 0.000 0.459 256 D N 0.790 121.199 120.400 0.015 0.000 2.123 256 D HA -0.120 4.501 4.640 -0.033 0.000 0.200 256 D C 2.109 178.426 176.300 0.029 0.000 0.976 256 D CA 0.860 54.871 54.000 0.019 0.000 0.831 256 D CB -0.182 40.627 40.800 0.016 0.000 0.974 256 D HN 0.201 nan 8.370 nan 0.000 0.469 257 Q N 0.467 120.289 119.800 0.036 0.000 2.084 257 Q HA -0.060 4.260 4.340 -0.033 0.000 0.202 257 Q C 2.189 178.212 176.000 0.038 0.000 0.978 257 Q CA 1.174 57.005 55.803 0.047 0.000 0.844 257 Q CB -0.362 28.410 28.738 0.056 0.000 0.898 257 Q HN 0.252 nan 8.270 nan 0.000 0.426 258 A N 1.079 123.917 122.820 0.031 0.000 1.898 258 A HA -0.063 4.238 4.320 -0.033 0.000 0.216 258 A C 2.351 179.944 177.584 0.015 0.000 1.181 258 A CA 1.794 53.848 52.037 0.027 0.000 0.620 258 A CB -0.633 18.382 19.000 0.025 0.000 0.819 258 A HN 0.364 nan 8.150 nan 0.000 0.442 259 A N 0.011 122.835 122.820 0.007 0.000 1.877 259 A HA 0.128 4.429 4.320 -0.033 0.000 0.216 259 A C 2.532 180.096 177.584 -0.034 0.000 1.186 259 A CA 2.238 54.271 52.037 -0.007 0.000 0.620 259 A CB -1.126 17.874 19.000 -0.000 0.000 0.822 259 A HN 1.096 nan 8.150 nan 0.000 0.443 260 A N -1.145 121.660 122.820 -0.024 0.000 1.940 260 A HA -0.212 4.089 4.320 -0.033 0.000 0.219 260 A C 2.159 179.680 177.584 -0.105 0.000 1.176 260 A CA 2.221 54.220 52.037 -0.064 0.000 0.631 260 A CB -0.496 18.479 19.000 -0.042 0.000 0.814 260 A HN 0.542 nan 8.150 nan 0.000 0.446 261 Q N -0.097 119.678 119.800 -0.041 0.000 2.079 261 Q HA -0.074 4.246 4.340 -0.033 0.000 0.200 261 Q C 2.174 178.162 176.000 -0.020 0.000 0.974 261 Q CA 1.693 57.491 55.803 -0.007 0.000 0.840 261 Q CB -0.326 28.448 28.738 0.060 0.000 0.898 261 Q HN 0.643 nan 8.270 nan 0.000 0.430 262 R N -0.493 119.995 120.500 -0.021 0.000 2.091 262 R HA -0.132 4.188 4.340 -0.033 0.000 0.238 262 R C 2.183 178.406 176.300 -0.128 0.000 1.136 262 R CA 1.295 57.398 56.100 0.005 0.000 0.959 262 R CB -0.544 29.772 30.300 0.026 0.000 0.856 262 R HN 0.365 nan 8.270 nan 0.000 0.437 263 A N 1.191 123.839 122.820 -0.287 0.000 1.902 263 A HA -0.199 4.102 4.320 -0.033 0.000 0.217 263 A C 2.127 179.377 177.584 -0.556 0.000 1.181 263 A CA 1.375 53.006 52.037 -0.676 0.000 0.623 263 A CB -0.397 18.061 19.000 -0.903 0.000 0.818 263 A HN 0.260 nan 8.150 nan 0.000 0.443 264 R N -0.366 120.004 120.500 -0.217 0.000 2.073 264 R HA -0.124 4.196 4.340 -0.033 0.000 0.234 264 R C 1.731 178.043 176.300 0.021 0.000 1.134 264 R CA 1.502 57.610 56.100 0.013 0.000 0.952 264 R CB -0.446 29.765 30.300 -0.148 0.000 0.850 264 R HN 0.474 nan 8.270 nan 0.000 0.433 265 D N 0.061 120.455 120.400 -0.011 0.000 2.117 265 D HA -0.147 4.473 4.640 -0.033 0.000 0.197 265 D C 1.620 177.826 176.300 -0.156 0.000 0.987 265 D CA 1.266 55.256 54.000 -0.018 0.000 0.829 265 D CB -0.153 40.620 40.800 -0.044 0.000 0.961 265 D HN 0.128 nan 8.370 nan 0.000 0.460 266 F N -0.479 119.184 119.950 -0.478 0.000 2.502 266 F HA -0.023 4.484 4.527 -0.033 0.000 0.298 266 F C 2.282 177.907 175.800 -0.291 0.000 1.111 266 F CA 0.745 58.330 58.000 -0.692 0.000 1.445 266 F CB -0.022 37.926 39.000 -1.753 0.000 1.081 266 F HN 0.098 nan 8.300 nan 0.000 0.558 267 H N -1.380 117.631 119.070 -0.097 0.000 2.316 267 H HA 0.037 4.573 4.556 -0.033 0.000 0.314 267 H C 1.940 177.481 175.328 0.356 0.000 1.057 267 H CA 1.346 57.575 56.048 0.301 0.000 1.402 267 H CB 0.081 30.118 29.762 0.459 0.000 1.443 267 H HN 0.072 nan 8.280 nan 0.000 0.559 268 I N 0.088 120.873 120.570 0.359 0.000 3.339 268 I HA 0.207 4.358 4.170 -0.033 0.000 0.285 268 I C 2.300 178.505 176.117 0.147 0.000 1.201 268 I CA 1.063 62.440 61.300 0.129 0.000 1.434 268 I CB -0.235 37.428 38.000 -0.562 0.000 1.152 268 I HN 0.391 nan 8.210 nan 0.000 0.443 269 G N 0.062 108.963 108.800 0.169 0.000 2.432 269 G HA2 -0.315 3.625 3.960 -0.033 0.000 0.219 269 G HA3 -0.315 3.625 3.960 -0.033 0.000 0.219 269 G C 1.470 176.488 174.900 0.197 0.000 1.135 269 G CA 0.687 45.907 45.100 0.200 0.000 0.767 269 G HN 0.506 nan 8.290 nan 0.000 0.550 270 W N 0.987 122.253 121.300 -0.056 0.000 2.308 270 W HA -0.152 4.489 4.660 -0.032 0.000 0.301 270 W C 1.885 178.221 176.519 -0.306 0.000 1.220 270 W CA 1.256 58.489 57.345 -0.187 0.000 1.240 270 W CB -0.528 28.741 29.460 -0.318 0.000 1.142 270 W HN 0.397 nan 8.180 nan 0.000 0.521 271 Y N -1.991 118.394 120.300 0.141 0.000 2.500 271 Y HA 0.106 4.637 4.550 -0.032 0.000 0.284 271 Y C 2.486 178.306 175.900 -0.133 0.000 1.118 271 Y CA 0.637 58.696 58.100 -0.069 0.000 1.241 271 Y CB -0.905 37.441 38.460 -0.189 0.000 1.171 271 Y HN -0.279 nan 8.280 nan 0.000 0.540 272 L N -0.052 121.143 121.223 -0.048 0.000 2.109 272 L HA -0.175 4.146 4.340 -0.033 0.000 0.207 272 L C 1.676 178.353 176.870 -0.321 0.000 1.086 272 L CA 1.245 55.888 54.840 -0.328 0.000 0.760 272 L CB -0.304 41.317 42.059 -0.730 0.000 0.910 272 L HN 0.324 nan 8.230 nan 0.000 0.437 273 D N -0.060 120.271 120.400 -0.115 0.000 2.097 273 D HA -0.134 4.487 4.640 -0.033 0.000 0.195 273 D C -0.527 175.607 176.300 -0.277 0.000 0.989 273 D CA 1.350 55.289 54.000 -0.102 0.000 0.827 273 D CB -1.014 39.773 40.800 -0.023 0.000 0.966 273 D HN 0.269 nan 8.370 nan 0.000 0.456 274 P HA -0.096 nan 4.420 nan 0.000 0.214 274 P C 1.829 178.937 177.300 -0.320 0.000 1.163 274 P CA 0.824 63.697 63.100 -0.378 0.000 0.883 274 P CB -0.048 31.422 31.700 -0.384 0.000 0.788 275 L N -1.616 119.469 121.223 -0.230 0.000 2.141 275 L HA -0.129 4.192 4.340 -0.033 0.000 0.209 275 L C 2.095 178.870 176.870 -0.157 0.000 1.094 275 L CA 1.126 55.855 54.840 -0.185 0.000 0.763 275 L CB -0.513 41.444 42.059 -0.169 0.000 0.908 275 L HN -0.011 nan 8.230 nan 0.000 0.437 276 I N -1.063 119.408 120.570 -0.164 0.000 3.172 276 I HA -0.021 4.130 4.170 -0.033 0.000 0.278 276 I C 1.350 177.426 176.117 -0.069 0.000 1.174 276 I CA 0.892 62.139 61.300 -0.087 0.000 1.445 276 I CB -0.573 37.406 38.000 -0.035 0.000 1.175 276 I HN 0.283 nan 8.210 nan 0.000 0.447 277 N N 0.454 119.072 118.700 -0.136 0.000 2.197 277 N HA 0.130 4.850 4.740 -0.033 0.000 0.201 277 N C 1.305 176.711 175.510 -0.173 0.000 1.148 277 N CA 0.895 53.857 53.050 -0.147 0.000 0.883 277 N CB 1.157 39.502 38.487 -0.237 0.000 1.012 277 N HN 0.343 nan 8.380 nan 0.000 0.507 278 G N 1.488 110.137 108.800 -0.251 0.000 2.160 278 G HA2 -0.262 3.678 3.960 -0.033 0.000 0.251 278 G HA3 -0.262 3.678 3.960 -0.033 0.000 0.251 278 G C -0.312 174.486 174.900 -0.170 0.000 1.008 278 G CA 1.033 45.985 45.100 -0.247 0.000 0.724 278 G HN 0.742 nan 8.290 nan 0.000 0.514 279 H N -3.633 115.350 119.070 -0.146 0.000 3.042 279 H HA 0.668 5.205 4.556 -0.032 0.000 0.346 279 H C -0.541 174.793 175.328 0.011 0.000 1.294 279 H CA -1.670 54.355 56.048 -0.039 0.000 1.141 279 H CB 0.278 30.064 29.762 0.040 0.000 1.872 279 H HN 0.066 nan 8.280 nan 0.000 0.541 280 Y N 0.787 121.302 120.300 0.357 0.000 2.426 280 Y HA 0.246 4.776 4.550 -0.033 0.000 0.344 280 Y C -1.934 174.119 175.900 0.255 0.000 1.256 280 Y CA -1.982 56.263 58.100 0.242 0.000 1.451 280 Y CB 0.079 38.651 38.460 0.187 0.000 1.342 280 Y HN 0.564 nan 8.280 nan 0.000 0.600 281 P HA -0.069 nan 4.420 nan 0.000 0.265 281 P C 0.224 177.587 177.300 0.105 0.000 1.187 281 P CA 0.177 63.380 63.100 0.172 0.000 0.766 281 P CB 0.688 32.389 31.700 0.002 0.000 0.820 282 Q N 3.416 123.276 119.800 0.099 0.000 2.112 282 Q HA -0.199 4.121 4.340 -0.033 0.000 0.206 282 Q C 1.581 177.568 176.000 -0.023 0.000 0.987 282 Q CA 1.836 57.654 55.803 0.024 0.000 0.858 282 Q CB -1.107 27.637 28.738 0.009 0.000 0.905 282 Q HN 0.428 nan 8.270 nan 0.000 0.420 283 I N -0.537 120.008 120.570 -0.042 0.000 2.361 283 I HA -0.225 3.925 4.170 -0.033 0.000 0.251 283 I C 1.849 177.885 176.117 -0.136 0.000 1.133 283 I CA 1.387 62.659 61.300 -0.047 0.000 1.413 283 I CB -0.129 37.874 38.000 0.005 0.000 1.073 283 I HN 0.318 nan 8.210 nan 0.000 0.424 284 M N -0.939 118.451 119.600 -0.351 0.000 2.132 284 M HA -0.216 4.244 4.480 -0.033 0.000 0.263 284 M C 2.246 178.378 176.300 -0.279 0.000 1.065 284 M CA 1.601 56.577 55.300 -0.540 0.000 1.122 284 M CB -0.539 31.598 32.600 -0.772 0.000 1.365 284 M HN 0.254 nan 8.290 nan 0.000 0.411 285 Q N 0.515 120.221 119.800 -0.156 0.000 2.061 285 Q HA -0.206 4.115 4.340 -0.033 0.000 0.204 285 Q C 1.596 177.547 176.000 -0.081 0.000 0.984 285 Q CA 1.457 57.204 55.803 -0.093 0.000 0.846 285 Q CB -0.232 28.497 28.738 -0.015 0.000 0.902 285 Q HN 0.483 nan 8.270 nan 0.000 0.421 286 D N 0.292 120.659 120.400 -0.056 0.000 2.117 286 D HA -0.100 4.520 4.640 -0.033 0.000 0.197 286 D C 1.857 178.144 176.300 -0.022 0.000 0.987 286 D CA 1.044 55.026 54.000 -0.030 0.000 0.829 286 D CB 0.013 40.806 40.800 -0.011 0.000 0.961 286 D HN 0.220 nan 8.370 nan 0.000 0.460 287 L N -0.224 120.997 121.223 -0.003 0.000 2.253 287 L HA 0.029 4.349 4.340 -0.033 0.000 0.205 287 L C 2.185 179.051 176.870 -0.007 0.000 1.078 287 L CA 0.255 55.117 54.840 0.036 0.000 0.805 287 L CB 0.197 42.347 42.059 0.153 0.000 0.963 287 L HN -0.106 nan 8.230 nan 0.000 0.459 288 V N -1.035 118.830 119.914 -0.081 0.000 2.878 288 V HA -0.016 4.084 4.120 -0.033 0.000 0.250 288 V C 1.230 177.197 176.094 -0.213 0.000 1.075 288 V CA 0.490 62.664 62.300 -0.209 0.000 1.096 288 V CB -0.292 31.229 31.823 -0.503 0.000 0.724 288 V HN 0.403 nan 8.190 nan 0.000 0.467 289 K N -0.359 119.941 120.400 -0.167 0.000 1.791 289 K HA -0.318 3.982 4.320 -0.033 0.000 0.140 289 K C 0.841 177.354 176.600 -0.145 0.000 1.312 289 K CA 1.698 57.911 56.287 -0.123 0.000 0.382 289 K CB -1.424 31.028 32.500 -0.081 0.000 0.635 289 K HN 0.266 nan 8.250 nan 0.000 0.838 290 D N 0.858 121.191 120.400 -0.111 0.000 2.348 290 D HA -0.022 4.599 4.640 -0.033 0.000 0.216 290 D C 1.614 177.835 176.300 -0.132 0.000 0.970 290 D CA 0.871 54.808 54.000 -0.105 0.000 0.889 290 D CB -0.069 40.689 40.800 -0.069 0.000 0.912 290 D HN 0.230 nan 8.370 nan 0.000 0.524 291 R N -0.340 120.058 120.500 -0.169 0.000 2.276 291 R HA 0.071 4.391 4.340 -0.033 0.000 0.203 291 R C 0.306 176.412 176.300 -0.323 0.000 1.017 291 R CA -0.107 55.881 56.100 -0.188 0.000 1.010 291 R CB 0.200 30.406 30.300 -0.158 0.000 0.900 291 R HN 0.038 nan 8.270 nan 0.000 0.469 292 L N 2.134 123.117 121.223 -0.400 0.000 2.257 292 L HA 0.348 4.668 4.340 -0.033 0.000 0.290 292 L C -2.440 174.242 176.870 -0.314 0.000 1.044 292 L CA -2.424 52.133 54.840 -0.471 0.000 0.810 292 L CB 0.971 42.699 42.059 -0.551 0.000 1.193 292 L HN -0.213 nan 8.230 nan 0.000 0.425 293 P HA 0.118 nan 4.420 nan 0.000 0.268 293 P C -1.345 175.736 177.300 -0.366 0.000 1.208 293 P CA -0.104 62.700 63.100 -0.492 0.000 0.777 293 P CB 0.444 31.497 31.700 -1.079 0.000 0.875 294 K N 2.050 122.297 120.400 -0.254 0.000 2.213 294 K HA 0.406 4.707 4.320 -0.033 0.000 0.270 294 K C -0.636 175.953 176.600 -0.019 0.000 1.002 294 K CA -0.276 55.973 56.287 -0.063 0.000 0.868 294 K CB 0.085 32.585 32.500 -0.000 0.000 1.093 294 K HN 0.242 nan 8.250 nan 0.000 0.454 295 F N 1.784 121.867 119.950 0.223 0.000 2.538 295 F HA 0.043 4.551 4.527 -0.033 0.000 0.371 295 F C 1.478 177.332 175.800 0.091 0.000 1.087 295 F CA -0.217 57.882 58.000 0.165 0.000 1.250 295 F CB 0.226 39.258 39.000 0.053 0.000 1.110 295 F HN 0.491 nan 8.300 nan 0.000 0.570 296 T N 1.369 116.083 114.554 0.266 0.000 2.856 296 T HA 0.112 4.443 4.350 -0.033 0.000 0.306 296 T C -1.817 172.968 174.700 0.141 0.000 1.062 296 T CA -1.383 60.813 62.100 0.160 0.000 1.083 296 T CB 0.966 69.904 68.868 0.116 0.000 0.984 296 T HN 0.323 nan 8.240 nan 0.000 0.542 297 P HA -0.101 nan 4.420 nan 0.000 0.216 297 P C 1.298 178.620 177.300 0.037 0.000 1.153 297 P CA 1.137 64.271 63.100 0.056 0.000 0.858 297 P CB 0.039 31.762 31.700 0.040 0.000 0.789 298 E N -0.541 119.684 120.200 0.042 0.000 2.077 298 E HA -0.185 4.146 4.350 -0.033 0.000 0.193 298 E C 2.167 178.781 176.600 0.023 0.000 0.989 298 E CA 1.210 57.626 56.400 0.027 0.000 0.800 298 E CB -0.865 28.853 29.700 0.031 0.000 0.746 298 E HN 0.382 nan 8.360 nan 0.000 0.452 299 Q N -0.007 119.832 119.800 0.065 0.000 2.084 299 Q HA -0.085 4.236 4.340 -0.033 0.000 0.202 299 Q C 2.236 178.192 176.000 -0.074 0.000 0.978 299 Q CA 1.424 57.272 55.803 0.073 0.000 0.844 299 Q CB -0.250 28.637 28.738 0.249 0.000 0.898 299 Q HN 0.323 nan 8.270 nan 0.000 0.426 300 A N 1.061 123.825 122.820 -0.092 0.000 1.940 300 A HA -0.227 4.074 4.320 -0.033 0.000 0.219 300 A C 2.053 179.509 177.584 -0.212 0.000 1.176 300 A CA 1.722 53.584 52.037 -0.292 0.000 0.631 300 A CB -0.406 18.519 19.000 -0.126 0.000 0.814 300 A HN 0.116 nan 8.150 nan 0.000 0.446 301 R N -0.779 119.660 120.500 -0.103 0.000 2.148 301 R HA 0.028 4.349 4.340 -0.033 0.000 0.223 301 R C 1.750 178.002 176.300 -0.080 0.000 1.088 301 R CA 1.145 57.199 56.100 -0.077 0.000 0.985 301 R CB -0.755 29.521 30.300 -0.039 0.000 0.880 301 R HN 0.433 nan 8.270 nan 0.000 0.451 302 L N -0.658 120.518 121.223 -0.079 0.000 2.072 302 L HA -0.016 4.305 4.340 -0.033 0.000 0.205 302 L C 1.869 178.690 176.870 -0.082 0.000 1.079 302 L CA 1.285 56.087 54.840 -0.062 0.000 0.752 302 L CB -0.212 41.827 42.059 -0.033 0.000 0.906 302 L HN 0.008 nan 8.230 nan 0.000 0.436 303 V N -0.705 119.112 119.914 -0.161 0.000 2.379 303 V HA -0.172 3.928 4.120 -0.033 0.000 0.245 303 V C 1.400 177.392 176.094 -0.169 0.000 1.044 303 V CA 0.882 63.066 62.300 -0.192 0.000 1.036 303 V CB -0.633 30.918 31.823 -0.454 0.000 0.664 303 V HN 0.330 nan 8.190 nan 0.000 0.453 304 K N 0.560 120.842 120.400 -0.197 0.000 2.451 304 K HA 0.253 4.553 4.320 -0.033 0.000 0.280 304 K C 1.074 177.622 176.600 -0.086 0.000 1.020 304 K CA 0.831 57.030 56.287 -0.147 0.000 1.008 304 K CB 0.273 32.694 32.500 -0.131 0.000 0.917 304 K HN 0.463 nan 8.250 nan 0.000 0.478 305 G N 2.437 111.196 108.800 -0.069 0.000 2.162 305 G HA2 -0.321 3.620 3.960 -0.033 0.000 0.260 305 G HA3 -0.321 3.620 3.960 -0.033 0.000 0.260 305 G C 0.517 175.400 174.900 -0.030 0.000 0.976 305 G CA 0.750 45.824 45.100 -0.044 0.000 0.655 305 G HN 0.781 nan 8.290 nan 0.000 0.533 306 S N -1.100 114.598 115.700 -0.005 0.000 2.603 306 S HA 0.650 5.100 4.470 -0.033 0.000 0.220 306 S C 0.984 175.677 174.600 0.155 0.000 0.967 306 S CA 1.054 59.284 58.200 0.050 0.000 0.920 306 S CB 0.557 63.813 63.200 0.092 0.000 0.773 306 S HN 1.861 nan 8.310 nan 0.000 0.529 307 A N 1.095 123.959 122.820 0.073 0.000 2.287 307 A HA 0.569 4.869 4.320 -0.033 0.000 0.317 307 A C 0.328 177.846 177.584 -0.110 0.000 1.220 307 A CA -0.699 51.349 52.037 0.018 0.000 0.835 307 A CB 0.776 19.763 19.000 -0.023 0.000 1.180 307 A HN 0.150 nan 8.150 nan 0.000 0.500 308 D N 0.631 120.858 120.400 -0.288 0.000 2.269 308 D HA 0.040 4.660 4.640 -0.033 0.000 0.208 308 D C -0.178 175.957 176.300 -0.275 0.000 0.963 308 D CA 2.051 55.843 54.000 -0.347 0.000 0.864 308 D CB -0.052 40.444 40.800 -0.506 0.000 0.936 308 D HN 0.675 nan 8.370 nan 0.000 0.505 309 Y N -1.788 118.533 120.300 0.035 0.000 2.638 309 Y HA 0.485 5.016 4.550 -0.033 0.000 0.335 309 Y C -1.025 174.937 175.900 0.104 0.000 1.155 309 Y CA -1.662 56.483 58.100 0.075 0.000 1.046 309 Y CB 0.791 39.313 38.460 0.103 0.000 1.303 309 Y HN -0.372 nan 8.280 nan 0.000 0.460 310 I N 2.368 123.144 120.570 0.344 0.000 2.330 310 I HA 0.467 4.617 4.170 -0.033 0.000 0.289 310 I C 0.593 176.866 176.117 0.260 0.000 1.001 310 I CA -0.670 60.770 61.300 0.233 0.000 1.193 310 I CB 0.953 39.017 38.000 0.106 0.000 1.345 310 I HN 0.927 nan 8.210 nan 0.000 0.461 311 G N 7.386 116.342 108.800 0.259 0.000 2.370 311 G HA2 0.508 4.449 3.960 -0.033 0.000 0.272 311 G HA3 0.508 4.449 3.960 -0.033 0.000 0.272 311 G C -0.297 174.604 174.900 0.002 0.000 1.208 311 G CA -0.273 44.864 45.100 0.062 0.000 0.856 311 G HN 0.394 nan 8.290 nan 0.000 0.500 312 I N 2.440 123.027 120.570 0.030 0.000 2.389 312 I HA 0.221 4.372 4.170 -0.033 0.000 0.288 312 I C -0.778 175.359 176.117 0.033 0.000 0.999 312 I CA -1.289 60.062 61.300 0.085 0.000 1.129 312 I CB 1.631 39.749 38.000 0.197 0.000 1.288 312 I HN 0.301 nan 8.210 nan 0.000 0.444 313 N N 5.875 124.593 118.700 0.030 0.000 2.420 313 N HA 0.215 4.935 4.740 -0.033 0.000 0.249 313 N C -0.269 175.291 175.510 0.083 0.000 1.033 313 N CA -0.208 52.846 53.050 0.006 0.000 0.944 313 N CB 1.258 39.771 38.487 0.043 0.000 1.113 313 N HN 0.405 nan 8.380 nan 0.000 0.502 314 Q N 2.510 122.281 119.800 -0.049 0.000 2.325 314 Q HA 0.277 4.597 4.340 -0.033 0.000 0.270 314 Q C -0.799 175.178 176.000 -0.038 0.000 1.020 314 Q CA -0.338 55.499 55.803 0.057 0.000 0.785 314 Q CB 1.013 29.816 28.738 0.108 0.000 1.259 314 Q HN 0.631 nan 8.270 nan 0.000 0.452 315 Y N 0.808 121.281 120.300 0.288 0.000 2.701 315 Y HA 0.236 4.766 4.550 -0.033 0.000 0.275 315 Y C 1.023 177.180 175.900 0.428 0.000 1.133 315 Y CA 0.202 58.541 58.100 0.397 0.000 1.241 315 Y CB 1.419 40.198 38.460 0.532 0.000 1.389 315 Y HN 0.510 nan 8.280 nan 0.000 0.486 316 T N -0.725 114.111 114.554 0.471 0.000 2.647 316 T HA 0.832 5.163 4.350 -0.033 0.000 0.295 316 T C -1.894 172.841 174.700 0.060 0.000 1.126 316 T CA -0.119 62.175 62.100 0.322 0.000 1.040 316 T CB 1.333 70.475 68.868 0.458 0.000 1.472 316 T HN 0.135 nan 8.240 nan 0.000 0.500 317 A N 0.742 123.529 122.820 -0.054 0.000 2.572 317 A HA 0.816 5.117 4.320 -0.033 0.000 0.295 317 A C -1.124 176.313 177.584 -0.245 0.000 1.072 317 A CA -0.555 51.340 52.037 -0.236 0.000 0.691 317 A CB 1.774 20.519 19.000 -0.424 0.000 1.291 317 A HN 0.759 nan 8.150 nan 0.000 0.404 318 S N -0.286 115.252 115.700 -0.270 0.000 2.549 318 S HA 0.675 5.126 4.470 -0.033 0.000 0.280 318 S C -1.465 173.041 174.600 -0.157 0.000 1.109 318 S CA -0.372 57.740 58.200 -0.147 0.000 0.905 318 S CB 0.864 64.182 63.200 0.196 0.000 1.081 318 S HN 0.478 nan 8.310 nan 0.000 0.477 319 Y N 1.682 121.958 120.300 -0.041 0.000 2.309 319 Y HA 0.489 5.019 4.550 -0.032 0.000 0.327 319 Y C 0.534 176.407 175.900 -0.046 0.000 1.172 319 Y CA -0.439 57.647 58.100 -0.024 0.000 1.280 319 Y CB 0.547 38.968 38.460 -0.064 0.000 1.234 319 Y HN 0.309 nan 8.280 nan 0.000 0.512 320 M N 3.192 122.900 119.600 0.179 0.000 2.321 320 M HA 0.329 4.789 4.480 -0.033 0.000 0.315 320 M C -0.724 175.606 176.300 0.049 0.000 1.052 320 M CA -0.900 54.456 55.300 0.093 0.000 0.936 320 M CB 2.103 34.750 32.600 0.079 0.000 1.639 320 M HN 0.609 nan 8.290 nan 0.000 0.433 321 K N 0.796 121.204 120.400 0.013 0.000 2.207 321 K HA 0.764 5.065 4.320 -0.033 0.000 0.255 321 K C 0.002 176.602 176.600 -0.000 0.000 0.941 321 K CA -0.431 55.855 56.287 -0.001 0.000 0.825 321 K CB 1.954 34.444 32.500 -0.017 0.000 1.119 321 K HN 0.854 nan 8.250 nan 0.000 0.430 322 G N 1.397 110.197 108.800 -0.000 0.000 2.568 322 G HA2 0.478 4.418 3.960 -0.033 0.000 0.293 322 G HA3 0.478 4.418 3.960 -0.033 0.000 0.293 322 G C -1.233 173.663 174.900 -0.005 0.000 1.347 322 G CA -0.386 44.712 45.100 -0.002 0.000 1.039 322 G HN 0.694 nan 8.290 nan 0.000 0.523 323 Q N -1.510 118.287 119.800 -0.006 0.000 2.776 323 Q HA 0.239 4.559 4.340 -0.033 0.000 0.289 323 Q C -1.585 174.411 176.000 -0.006 0.000 0.912 323 Q CA -0.978 54.821 55.803 -0.008 0.000 0.789 323 Q CB 0.929 29.659 28.738 -0.014 0.000 1.498 323 Q HN 0.380 nan 8.270 nan 0.000 0.408 324 Q N 1.384 121.181 119.800 -0.006 0.000 2.313 324 Q HA 0.288 4.609 4.340 -0.033 0.000 0.266 324 Q C -0.459 175.537 176.000 -0.007 0.000 0.989 324 Q CA 0.077 55.878 55.803 -0.004 0.000 0.890 324 Q CB 0.677 29.413 28.738 -0.003 0.000 1.200 324 Q HN 0.560 nan 8.270 nan 0.000 0.396 325 L N 4.250 125.471 121.223 -0.004 0.000 2.499 325 L HA 0.032 4.353 4.340 -0.033 0.000 0.273 325 L C 0.229 177.095 176.870 -0.007 0.000 1.195 325 L CA 0.402 55.239 54.840 -0.005 0.000 0.882 325 L CB 0.181 42.241 42.059 0.002 0.000 1.133 325 L HN 0.400 nan 8.230 nan 0.000 0.483 326 M N 2.707 122.300 119.600 -0.011 0.000 2.598 326 M HA 0.308 4.768 4.480 -0.033 0.000 0.317 326 M C -0.423 175.870 176.300 -0.012 0.000 1.179 326 M CA -0.985 54.308 55.300 -0.011 0.000 0.936 326 M CB 1.594 34.185 32.600 -0.015 0.000 1.713 326 M HN 0.379 nan 8.290 nan 0.000 0.460 327 Q N 2.731 122.525 119.800 -0.010 0.000 2.296 327 Q HA 0.265 4.586 4.340 -0.033 0.000 0.262 327 Q C -1.173 174.819 176.000 -0.012 0.000 0.981 327 Q CA 0.456 56.252 55.803 -0.010 0.000 0.905 327 Q CB 0.612 29.345 28.738 -0.009 0.000 1.186 327 Q HN 0.581 nan 8.270 nan 0.000 0.399 328 Q N 1.286 121.078 119.800 -0.014 0.000 2.418 328 Q HA 0.494 4.815 4.340 -0.033 0.000 0.282 328 Q C -1.021 174.971 176.000 -0.013 0.000 1.044 328 Q CA -1.049 54.745 55.803 -0.015 0.000 0.813 328 Q CB 0.935 29.661 28.738 -0.021 0.000 1.428 328 Q HN 0.416 nan 8.270 nan 0.000 0.402 329 T N 3.439 117.987 114.554 -0.011 0.000 2.867 329 T HA 0.190 4.520 4.350 -0.033 0.000 0.297 329 T C -2.191 172.506 174.700 -0.006 0.000 0.989 329 T CA -0.469 61.626 62.100 -0.008 0.000 1.159 329 T CB -0.167 68.697 68.868 -0.007 0.000 0.928 329 T HN 0.366 nan 8.240 nan 0.000 0.538 330 P HA 0.144 nan 4.420 nan 0.000 0.265 330 P C 0.829 178.138 177.300 0.015 0.000 1.193 330 P CA -0.156 62.952 63.100 0.012 0.000 0.765 330 P CB 0.602 32.316 31.700 0.022 0.000 0.823 331 T N -1.936 112.627 114.554 0.015 0.000 3.115 331 T HA 0.266 4.596 4.350 -0.033 0.000 0.256 331 T C 0.407 175.122 174.700 0.025 0.000 0.970 331 T CA 0.359 62.465 62.100 0.010 0.000 1.010 331 T CB -0.047 68.813 68.868 -0.013 0.000 1.151 331 T HN 0.527 nan 8.240 nan 0.000 0.479 332 S N -0.455 115.263 115.700 0.030 0.000 2.567 332 S HA 0.431 4.881 4.470 -0.033 0.000 0.270 332 S C 0.172 174.826 174.600 0.089 0.000 1.152 332 S CA -0.492 57.739 58.200 0.051 0.000 0.835 332 S CB 0.905 64.100 63.200 -0.009 0.000 1.115 332 S HN 0.205 nan 8.310 nan 0.000 0.459 333 Y N 2.649 122.939 120.300 -0.016 0.000 2.102 333 Y HA -0.155 4.376 4.550 -0.032 0.000 0.280 333 Y C 2.241 178.107 175.900 -0.057 0.000 1.178 333 Y CA 2.656 60.738 58.100 -0.031 0.000 1.146 333 Y CB -0.855 37.428 38.460 -0.295 0.000 0.968 333 Y HN 0.704 nan 8.280 nan 0.000 0.504 334 S N 0.463 115.920 115.700 -0.405 0.000 2.356 334 S HA -0.201 4.250 4.470 -0.033 0.000 0.223 334 S C 2.247 176.402 174.600 -0.742 0.000 1.032 334 S CA 1.295 59.001 58.200 -0.823 0.000 1.005 334 S CB -0.901 61.993 63.200 -0.510 0.000 0.867 334 S HN 0.678 nan 8.310 nan 0.000 0.449 335 A N 1.511 124.105 122.820 -0.377 0.000 2.067 335 A HA -0.091 4.209 4.320 -0.033 0.000 0.219 335 A C 1.626 179.068 177.584 -0.237 0.000 1.158 335 A CA 1.234 53.107 52.037 -0.272 0.000 0.661 335 A CB -0.456 18.452 19.000 -0.152 0.000 0.801 335 A HN 0.311 nan 8.150 nan 0.000 0.452 336 D N -0.855 119.420 120.400 -0.209 0.000 2.263 336 D HA -0.158 4.463 4.640 -0.033 0.000 0.208 336 D C 1.298 177.335 176.300 -0.438 0.000 0.971 336 D CA 0.852 54.748 54.000 -0.173 0.000 0.867 336 D CB -0.263 40.566 40.800 0.047 0.000 0.929 336 D HN 0.714 nan 8.370 nan 0.000 0.492 337 W N 0.965 121.660 121.300 -1.008 0.000 2.425 337 W HA 0.037 4.677 4.660 -0.033 0.000 0.277 337 W C 0.792 176.982 176.519 -0.548 0.000 1.231 337 W CA 0.063 56.715 57.345 -1.154 0.000 1.248 337 W CB -0.833 28.085 29.460 -0.904 0.000 1.117 337 W HN 0.080 nan 8.180 nan 0.000 0.568 338 Q N -0.480 119.223 119.800 -0.161 0.000 2.452 338 Q HA -0.152 4.169 4.340 -0.033 0.000 0.318 338 Q C -0.323 175.639 176.000 -0.063 0.000 1.386 338 Q CA 0.760 56.503 55.803 -0.100 0.000 0.872 338 Q CB -2.207 26.488 28.738 -0.072 0.000 1.151 338 Q HN 0.232 nan 8.270 nan 0.000 0.417 339 V N -3.999 115.877 119.914 -0.063 0.000 3.074 339 V HA 0.855 4.955 4.120 -0.033 0.000 0.314 339 V C -0.022 176.046 176.094 -0.042 0.000 1.117 339 V CA -0.702 61.580 62.300 -0.029 0.000 1.014 339 V CB 2.663 34.499 31.823 0.022 0.000 1.057 339 V HN 0.087 nan 8.190 nan 0.000 0.438 340 T N 2.666 117.213 114.554 -0.012 0.000 2.833 340 T HA 0.420 4.750 4.350 -0.033 0.000 0.297 340 T C -0.917 173.799 174.700 0.027 0.000 1.015 340 T CA -0.050 62.050 62.100 -0.000 0.000 0.963 340 T CB 0.560 69.424 68.868 -0.007 0.000 0.955 340 T HN 0.845 nan 8.240 nan 0.000 0.449 341 Y N 5.271 125.523 120.300 -0.080 0.000 2.511 341 Y HA 0.447 4.977 4.550 -0.032 0.000 0.332 341 Y C -0.092 175.740 175.900 -0.113 0.000 1.177 341 Y CA -0.352 57.694 58.100 -0.091 0.000 1.422 341 Y CB 0.449 38.818 38.460 -0.152 0.000 1.271 341 Y HN 0.459 nan 8.280 nan 0.000 0.550 342 V N 3.674 123.026 119.914 -0.936 0.000 2.789 342 V HA 0.366 4.466 4.120 -0.033 0.000 0.311 342 V C -0.216 175.339 176.094 -0.899 0.000 1.073 342 V CA -0.998 60.884 62.300 -0.697 0.000 0.921 342 V CB 1.403 33.098 31.823 -0.215 0.000 1.009 342 V HN 0.878 nan 8.190 nan 0.000 0.426 343 F N 2.351 122.063 119.950 -0.396 0.000 2.186 343 F HA 0.533 5.040 4.527 -0.033 0.000 0.299 343 F C 1.460 177.264 175.800 0.007 0.000 1.090 343 F CA 1.749 59.649 58.000 -0.167 0.000 1.307 343 F CB 0.069 39.097 39.000 0.046 0.000 1.019 343 F HN 0.905 nan 8.300 nan 0.000 0.489 344 A N -0.584 122.360 122.820 0.206 0.000 2.566 344 A HA 0.643 4.944 4.320 -0.033 0.000 0.292 344 A C -1.015 176.520 177.584 -0.083 0.000 1.112 344 A CA -0.727 51.418 52.037 0.179 0.000 0.707 344 A CB 1.641 20.728 19.000 0.145 0.000 1.302 344 A HN -0.008 nan 8.150 nan 0.000 0.409 345 K N 0.968 121.258 120.400 -0.183 0.000 2.427 345 K HA 0.394 4.694 4.320 -0.033 0.000 0.252 345 K C -0.720 175.799 176.600 -0.136 0.000 0.931 345 K CA -0.536 55.530 56.287 -0.367 0.000 0.793 345 K CB 0.785 32.768 32.500 -0.862 0.000 1.211 345 K HN 0.711 nan 8.250 nan 0.000 0.426 346 N N 2.358 120.994 118.700 -0.106 0.000 2.721 346 N HA -0.217 4.504 4.740 -0.033 0.000 0.249 346 N C 0.468 175.971 175.510 -0.011 0.000 1.072 346 N CA 1.567 54.588 53.050 -0.048 0.000 0.710 346 N CB -1.292 37.170 38.487 -0.041 0.000 0.993 346 N HN 1.097 nan 8.380 nan 0.000 0.547 347 G N -1.573 107.225 108.800 -0.003 0.000 2.162 347 G HA2 -0.344 3.597 3.960 -0.033 0.000 0.260 347 G HA3 -0.344 3.597 3.960 -0.033 0.000 0.260 347 G C -0.109 174.822 174.900 0.051 0.000 0.976 347 G CA 0.854 45.967 45.100 0.023 0.000 0.655 347 G HN 0.425 nan 8.290 nan 0.000 0.533 348 K N 0.749 121.191 120.400 0.071 0.000 2.292 348 K HA 0.467 4.768 4.320 -0.033 0.000 0.257 348 K C -2.673 174.038 176.600 0.185 0.000 0.940 348 K CA -1.971 54.387 56.287 0.118 0.000 0.811 348 K CB 2.516 35.089 32.500 0.122 0.000 1.120 348 K HN -0.020 nan 8.250 nan 0.000 0.428 349 P HA 0.101 nan 4.420 nan 0.000 0.268 349 P C 0.945 178.431 177.300 0.309 0.000 1.208 349 P CA -0.150 63.109 63.100 0.265 0.000 0.777 349 P CB 0.656 32.511 31.700 0.259 0.000 0.875 350 I N -0.028 120.719 120.570 0.296 0.000 2.454 350 I HA -0.036 4.114 4.170 -0.033 0.000 0.254 350 I C 0.820 177.057 176.117 0.200 0.000 1.156 350 I CA 1.543 62.972 61.300 0.215 0.000 1.433 350 I CB -0.260 37.616 38.000 -0.207 0.000 1.082 350 I HN 0.540 nan 8.210 nan 0.000 0.432 351 G N -0.158 108.793 108.800 0.251 0.000 2.356 351 G HA2 0.313 4.253 3.960 -0.033 0.000 0.294 351 G HA3 0.313 4.253 3.960 -0.033 0.000 0.294 351 G C -3.076 172.002 174.900 0.297 0.000 1.423 351 G CA -0.728 44.515 45.100 0.239 0.000 0.806 351 G HN -0.131 nan 8.290 nan 0.000 0.527 352 P HA 0.306 nan 4.420 nan 0.000 0.276 352 P C -0.765 176.560 177.300 0.041 0.000 1.244 352 P CA -0.123 63.053 63.100 0.126 0.000 0.801 352 P CB 1.222 32.974 31.700 0.086 0.000 1.006 353 Q N 0.200 119.945 119.800 -0.092 0.000 2.230 353 Q HA 0.552 4.873 4.340 -0.033 0.000 0.248 353 Q C 0.381 176.259 176.000 -0.203 0.000 0.915 353 Q CA -0.720 54.911 55.803 -0.287 0.000 0.900 353 Q CB 1.491 29.981 28.738 -0.413 0.000 1.229 353 Q HN 0.542 nan 8.270 nan 0.000 0.439 354 A N 1.520 124.184 122.820 -0.260 0.000 2.445 354 A HA 0.038 4.338 4.320 -0.033 0.000 0.270 354 A C 0.887 178.291 177.584 -0.301 0.000 1.495 354 A CA 0.311 52.187 52.037 -0.269 0.000 0.840 354 A CB -0.140 18.653 19.000 -0.345 0.000 1.472 354 A HN 0.945 nan 8.150 nan 0.000 0.541 355 N N -0.540 117.968 118.700 -0.319 0.000 2.120 355 N HA -0.081 4.640 4.740 -0.033 0.000 0.188 355 N C 0.440 175.772 175.510 -0.297 0.000 1.024 355 N CA 1.517 54.410 53.050 -0.262 0.000 0.852 355 N CB -0.208 38.139 38.487 -0.232 0.000 1.003 355 N HN 0.405 nan 8.380 nan 0.000 0.424 356 S N 0.741 116.172 115.700 -0.449 0.000 2.510 356 S HA 0.085 4.536 4.470 -0.033 0.000 0.279 356 S C 0.752 174.990 174.600 -0.603 0.000 1.284 356 S CA -0.643 57.227 58.200 -0.549 0.000 1.059 356 S CB 0.783 63.435 63.200 -0.912 0.000 0.901 356 S HN 0.351 nan 8.310 nan 0.000 0.491 357 N N 2.853 121.360 118.700 -0.322 0.000 2.223 357 N HA -0.098 4.623 4.740 -0.033 0.000 0.185 357 N C 1.566 176.975 175.510 -0.169 0.000 1.016 357 N CA 0.962 53.898 53.050 -0.191 0.000 0.863 357 N CB -0.097 38.395 38.487 0.009 0.000 0.983 357 N HN 0.884 nan 8.380 nan 0.000 0.429 358 W N 0.018 121.317 121.300 -0.002 0.000 2.800 358 W HA 0.239 4.879 4.660 -0.033 0.000 0.249 358 W C 0.069 176.668 176.519 0.133 0.000 1.294 358 W CA -0.384 57.019 57.345 0.097 0.000 1.402 358 W CB -0.602 28.902 29.460 0.074 0.000 1.126 358 W HN -0.094 nan 8.180 nan 0.000 0.652 359 L N 2.591 123.474 121.223 -0.566 0.000 2.352 359 L HA 0.295 4.616 4.340 -0.033 0.000 0.272 359 L C -1.005 175.729 176.870 -0.227 0.000 1.109 359 L CA -0.816 53.760 54.840 -0.440 0.000 0.952 359 L CB -0.148 41.335 42.059 -0.961 0.000 1.314 359 L HN -0.238 nan 8.230 nan 0.000 0.427 360 Y N 3.784 124.132 120.300 0.080 0.000 2.316 360 Y HA 0.264 4.794 4.550 -0.032 0.000 0.331 360 Y C 0.578 176.555 175.900 0.129 0.000 1.083 360 Y CA -0.402 57.752 58.100 0.089 0.000 1.206 360 Y CB 0.929 39.445 38.460 0.093 0.000 1.195 360 Y HN 0.334 nan 8.280 nan 0.000 0.497 361 I N 4.727 125.441 120.570 0.239 0.000 2.329 361 I HA 0.140 4.290 4.170 -0.033 0.000 0.295 361 I C -0.711 175.470 176.117 0.107 0.000 1.109 361 I CA -0.112 61.349 61.300 0.270 0.000 1.297 361 I CB -0.107 38.029 38.000 0.227 0.000 1.433 361 I HN 0.280 nan 8.210 nan 0.000 0.509 362 V N 8.510 128.419 119.914 -0.009 0.000 2.465 362 V HA 0.175 4.276 4.120 -0.033 0.000 0.263 362 V C -1.788 173.790 176.094 -0.860 0.000 0.981 362 V CA -0.921 61.104 62.300 -0.459 0.000 0.838 362 V CB 1.148 32.587 31.823 -0.640 0.000 1.068 362 V HN 0.511 nan 8.190 nan 0.000 0.458 363 P HA -0.133 nan 4.420 nan 0.000 0.218 363 P C 1.647 178.509 177.300 -0.731 0.000 1.148 363 P CA 1.424 63.736 63.100 -1.313 0.000 0.822 363 P CB 0.074 31.374 31.700 -0.667 0.000 0.784 364 W N -0.833 120.242 121.300 -0.375 0.000 2.611 364 W HA 0.132 4.773 4.660 -0.032 0.000 0.251 364 W C 1.464 177.831 176.519 -0.252 0.000 1.265 364 W CA 0.603 57.807 57.345 -0.235 0.000 1.295 364 W CB -2.109 27.263 29.460 -0.147 0.000 1.129 364 W HN -0.098 nan 8.180 nan 0.000 0.630 365 G N 2.007 110.458 108.800 -0.582 0.000 2.432 365 G HA2 -0.313 3.628 3.960 -0.033 0.000 0.219 365 G HA3 -0.313 3.628 3.960 -0.033 0.000 0.219 365 G C 1.420 176.107 174.900 -0.354 0.000 1.135 365 G CA 1.465 46.286 45.100 -0.465 0.000 0.767 365 G HN 0.231 nan 8.290 nan 0.000 0.550 366 M N -0.322 119.106 119.600 -0.286 0.000 2.086 366 M HA -0.013 4.448 4.480 -0.033 0.000 0.261 366 M C 2.257 178.491 176.300 -0.109 0.000 1.067 366 M CA 1.442 56.674 55.300 -0.113 0.000 1.116 366 M CB -0.696 31.896 32.600 -0.013 0.000 1.348 366 M HN 0.296 nan 8.290 nan 0.000 0.407 367 Y N 0.293 120.479 120.300 -0.190 0.000 2.145 367 Y HA -0.029 4.501 4.550 -0.033 0.000 0.286 367 Y C 2.069 177.785 175.900 -0.307 0.000 1.145 367 Y CA 2.106 60.111 58.100 -0.158 0.000 1.148 367 Y CB -0.999 37.400 38.460 -0.101 0.000 0.981 367 Y HN 0.297 nan 8.280 nan 0.000 0.507 368 G N -0.483 107.994 108.800 -0.538 0.000 2.491 368 G HA2 -0.331 3.609 3.960 -0.033 0.000 0.218 368 G HA3 -0.331 3.609 3.960 -0.033 0.000 0.218 368 G C 1.733 175.863 174.900 -1.283 0.000 1.180 368 G CA 1.330 45.610 45.100 -1.366 0.000 0.774 368 G HN 0.551 nan 8.290 nan 0.000 0.562 369 C N -0.372 118.454 119.300 -0.789 0.000 2.432 369 C HA 0.023 4.464 4.460 -0.033 0.000 0.277 369 C C 3.119 178.171 174.990 0.104 0.000 1.249 369 C CA 0.781 59.640 59.018 -0.265 0.000 1.725 369 C CB -0.885 26.614 27.740 -0.401 0.000 2.028 369 C HN 0.286 nan 8.230 nan 0.000 0.477 370 V N 1.423 121.296 119.914 -0.069 0.000 2.323 370 V HA -0.170 3.931 4.120 -0.033 0.000 0.244 370 V C 2.277 178.340 176.094 -0.052 0.000 1.041 370 V CA 2.358 64.666 62.300 0.013 0.000 1.025 370 V CB -0.887 30.939 31.823 0.005 0.000 0.656 370 V HN 0.578 nan 8.190 nan 0.000 0.451 371 N N -0.257 118.254 118.700 -0.314 0.000 2.104 371 N HA -0.261 4.459 4.740 -0.033 0.000 0.190 371 N C 1.836 177.335 175.510 -0.018 0.000 1.024 371 N CA 1.937 54.807 53.050 -0.299 0.000 0.853 371 N CB -0.403 37.676 38.487 -0.681 0.000 1.008 371 N HN 0.572 nan 8.380 nan 0.000 0.424 372 Y N 0.712 120.993 120.300 -0.031 0.000 2.145 372 Y HA -0.072 4.459 4.550 -0.033 0.000 0.286 372 Y C 1.984 178.039 175.900 0.258 0.000 1.145 372 Y CA 1.671 59.900 58.100 0.215 0.000 1.148 372 Y CB -0.380 38.403 38.460 0.538 0.000 0.981 372 Y HN 0.128 nan 8.280 nan 0.000 0.507 373 I N 0.482 121.248 120.570 0.327 0.000 2.226 373 I HA -0.325 3.825 4.170 -0.033 0.000 0.245 373 I C 2.605 178.812 176.117 0.149 0.000 1.100 373 I CA 1.803 63.275 61.300 0.287 0.000 1.374 373 I CB -0.494 37.716 38.000 0.350 0.000 1.057 373 I HN 0.201 nan 8.210 nan 0.000 0.413 374 K N 0.636 121.096 120.400 0.100 0.000 2.020 374 K HA -0.258 4.042 4.320 -0.033 0.000 0.212 374 K C 2.193 178.800 176.600 0.012 0.000 1.050 374 K CA 1.622 57.945 56.287 0.060 0.000 0.929 374 K CB -0.027 32.495 32.500 0.037 0.000 0.714 374 K HN 0.247 nan 8.250 nan 0.000 0.443 375 Q N 0.187 119.969 119.800 -0.031 0.000 2.172 375 Q HA -0.102 4.219 4.340 -0.033 0.000 0.200 375 Q C 1.864 177.772 176.000 -0.154 0.000 0.964 375 Q CA 1.204 56.971 55.803 -0.061 0.000 0.855 375 Q CB 0.092 28.815 28.738 -0.025 0.000 0.918 375 Q HN 0.370 nan 8.270 nan 0.000 0.444 376 K N -0.688 119.521 120.400 -0.318 0.000 2.202 376 K HA -0.016 4.285 4.320 -0.033 0.000 0.201 376 K C 0.399 176.641 176.600 -0.597 0.000 1.051 376 K CA 0.420 56.361 56.287 -0.577 0.000 0.977 376 K CB 0.437 32.290 32.500 -1.078 0.000 0.792 376 K HN 0.051 nan 8.250 nan 0.000 0.469 377 Y N -0.020 120.212 120.300 -0.114 0.000 2.681 377 Y HA 0.287 4.818 4.550 -0.032 0.000 0.267 377 Y C 0.648 176.531 175.900 -0.029 0.000 1.166 377 Y CA -0.091 57.971 58.100 -0.064 0.000 1.209 377 Y CB 1.121 39.547 38.460 -0.056 0.000 1.161 377 Y HN 0.258 nan 8.280 nan 0.000 0.534 378 G N 1.320 110.155 108.800 0.059 0.000 2.198 378 G HA2 -0.389 3.551 3.960 -0.033 0.000 0.260 378 G HA3 -0.389 3.551 3.960 -0.033 0.000 0.260 378 G C 0.306 175.249 174.900 0.072 0.000 1.025 378 G CA 0.327 45.460 45.100 0.055 0.000 0.769 378 G HN 0.519 nan 8.290 nan 0.000 0.507 379 N N -1.230 117.521 118.700 0.083 0.000 2.696 379 N HA -0.122 4.598 4.740 -0.033 0.000 0.256 379 N C -1.251 174.319 175.510 0.099 0.000 1.031 379 N CA 1.213 54.316 53.050 0.089 0.000 0.730 379 N CB -0.347 38.182 38.487 0.070 0.000 0.894 379 N HN 0.620 nan 8.380 nan 0.000 0.544 380 P HA 0.088 nan 4.420 nan 0.000 0.272 380 P C -0.312 177.063 177.300 0.124 0.000 1.240 380 P CA -0.022 63.140 63.100 0.103 0.000 0.791 380 P CB 0.398 32.151 31.700 0.088 0.000 0.978 381 T N 0.969 115.604 114.554 0.135 0.000 2.817 381 T HA 0.200 4.530 4.350 -0.033 0.000 0.295 381 T C 0.306 175.126 174.700 0.200 0.000 0.958 381 T CA 0.073 62.276 62.100 0.172 0.000 1.157 381 T CB -0.210 68.778 68.868 0.200 0.000 0.898 381 T HN 0.099 nan 8.240 nan 0.000 0.536 382 V N 4.656 124.680 119.914 0.184 0.000 2.581 382 V HA 0.512 4.613 4.120 -0.033 0.000 0.303 382 V C -0.112 176.076 176.094 0.156 0.000 1.041 382 V CA -0.723 61.688 62.300 0.184 0.000 0.907 382 V CB 2.170 34.103 31.823 0.183 0.000 0.994 382 V HN 0.647 nan 8.190 nan 0.000 0.442 383 V N 5.205 125.200 119.914 0.134 0.000 2.487 383 V HA 0.432 4.533 4.120 -0.033 0.000 0.298 383 V C -0.215 175.931 176.094 0.086 0.000 1.028 383 V CA -0.655 61.689 62.300 0.073 0.000 0.860 383 V CB 1.899 33.727 31.823 0.008 0.000 0.991 383 V HN 0.595 nan 8.190 nan 0.000 0.427 384 I N 5.165 125.815 120.570 0.134 0.000 2.389 384 I HA 0.095 4.245 4.170 -0.033 0.000 0.295 384 I C 1.609 177.725 176.117 -0.002 0.000 1.117 384 I CA 0.500 61.866 61.300 0.110 0.000 1.317 384 I CB 0.575 38.729 38.000 0.258 0.000 1.431 384 I HN 0.827 nan 8.210 nan 0.000 0.521 385 T N 2.338 116.822 114.554 -0.116 0.000 3.065 385 T HA 0.239 4.569 4.350 -0.033 0.000 0.252 385 T C 0.546 175.136 174.700 -0.183 0.000 1.099 385 T CA 0.089 62.014 62.100 -0.290 0.000 1.063 385 T CB 0.364 68.912 68.868 -0.532 0.000 0.948 385 T HN 0.570 nan 8.240 nan 0.000 0.506 386 E N 0.680 120.798 120.200 -0.137 0.000 2.352 386 E HA 0.466 4.796 4.350 -0.033 0.000 0.280 386 E C -1.472 174.968 176.600 -0.266 0.000 0.930 386 E CA -0.766 55.579 56.400 -0.091 0.000 0.765 386 E CB 1.976 31.659 29.700 -0.028 0.000 1.219 386 E HN 0.238 nan 8.360 nan 0.000 0.434 387 N N 1.558 120.154 118.700 -0.173 0.000 2.521 387 N HA 0.549 5.270 4.740 -0.033 0.000 0.269 387 N C -1.289 174.357 175.510 0.226 0.000 1.079 387 N CA -0.231 52.728 53.050 -0.151 0.000 0.980 387 N CB 2.020 40.609 38.487 0.170 0.000 1.667 387 N HN 0.653 nan 8.380 nan 0.000 0.498 388 G N 1.251 110.132 108.800 0.135 0.000 2.320 388 G HA2 0.482 4.422 3.960 -0.033 0.000 0.296 388 G HA3 0.482 4.422 3.960 -0.033 0.000 0.296 388 G C -1.682 173.044 174.900 -0.290 0.000 1.306 388 G CA -0.606 44.488 45.100 -0.009 0.000 0.836 388 G HN 0.693 nan 8.290 nan 0.000 0.517 389 M N -0.699 118.638 119.600 -0.438 0.000 2.622 389 M HA 0.759 5.219 4.480 -0.033 0.000 0.276 389 M C -2.019 173.897 176.300 -0.640 0.000 1.265 389 M CA -1.008 53.957 55.300 -0.557 0.000 0.850 389 M CB 2.636 34.596 32.600 -1.067 0.000 1.720 389 M HN 0.565 nan 8.290 nan 0.000 0.465 390 D N 0.439 120.279 120.400 -0.933 0.000 2.342 390 D HA 0.464 5.084 4.640 -0.033 0.000 0.243 390 D C -1.281 174.758 176.300 -0.435 0.000 1.019 390 D CA -0.412 53.031 54.000 -0.929 0.000 0.864 390 D CB 1.558 41.454 40.800 -1.506 0.000 1.315 390 D HN 0.823 nan 8.370 nan 0.000 0.468 391 Q N 0.396 120.063 119.800 -0.220 0.000 2.205 391 Q HA 0.449 4.769 4.340 -0.033 0.000 0.249 391 Q C -2.090 173.916 176.000 0.010 0.000 0.948 391 Q CA -1.719 54.057 55.803 -0.045 0.000 0.895 391 Q CB 1.820 30.649 28.738 0.151 0.000 1.249 391 Q HN 0.377 nan 8.270 nan 0.000 0.458 392 P HA 0.123 nan 4.420 nan 0.000 0.279 392 P C -1.150 176.257 177.300 0.177 0.000 1.282 392 P CA -0.251 62.874 63.100 0.042 0.000 0.788 392 P CB 0.493 32.186 31.700 -0.011 0.000 1.139 393 A N 0.457 123.364 122.820 0.145 0.000 2.327 393 A HA 0.254 4.554 4.320 -0.033 0.000 0.255 393 A C 0.726 178.425 177.584 0.190 0.000 1.099 393 A CA 0.034 52.198 52.037 0.212 0.000 0.801 393 A CB -1.037 18.042 19.000 0.133 0.000 1.062 393 A HN 0.714 nan 8.150 nan 0.000 0.496 394 N N -2.303 116.537 118.700 0.234 0.000 2.878 394 N HA -0.137 4.583 4.740 -0.033 0.000 0.247 394 N C -0.291 175.247 175.510 0.048 0.000 1.021 394 N CA 1.322 54.454 53.050 0.137 0.000 0.873 394 N CB -1.879 36.652 38.487 0.072 0.000 1.128 394 N HN 0.592 nan 8.380 nan 0.000 0.571 395 L N 0.765 121.953 121.223 -0.058 0.000 2.466 395 L HA 0.322 4.642 4.340 -0.033 0.000 0.257 395 L C 1.467 178.215 176.870 -0.202 0.000 1.189 395 L CA -0.447 54.164 54.840 -0.380 0.000 0.813 395 L CB 0.560 41.988 42.059 -1.052 0.000 1.118 395 L HN 0.221 nan 8.230 nan 0.000 0.471 396 S N 0.403 115.972 115.700 -0.217 0.000 2.614 396 S HA 0.170 4.620 4.470 -0.033 0.000 0.265 396 S C 1.004 175.523 174.600 -0.136 0.000 1.303 396 S CA -0.571 57.569 58.200 -0.100 0.000 1.000 396 S CB 1.325 64.466 63.200 -0.098 0.000 0.935 396 S HN 0.719 nan 8.310 nan 0.000 0.551 397 R N 0.678 121.116 120.500 -0.104 0.000 2.094 397 R HA -0.220 4.100 4.340 -0.033 0.000 0.239 397 R C 1.733 177.855 176.300 -0.297 0.000 1.137 397 R CA 2.453 58.365 56.100 -0.313 0.000 0.943 397 R CB -1.037 29.124 30.300 -0.231 0.000 0.850 397 R HN 0.927 nan 8.270 nan 0.000 0.433 398 D N -0.284 120.007 120.400 -0.182 0.000 2.123 398 D HA -0.190 4.430 4.640 -0.033 0.000 0.196 398 D C 2.025 178.245 176.300 -0.134 0.000 0.992 398 D CA 1.538 55.460 54.000 -0.130 0.000 0.833 398 D CB 0.062 40.809 40.800 -0.089 0.000 0.954 398 D HN 0.380 nan 8.370 nan 0.000 0.455 399 Q N -1.232 118.452 119.800 -0.194 0.000 2.084 399 Q HA -0.185 4.135 4.340 -0.033 0.000 0.202 399 Q C 2.029 177.872 176.000 -0.261 0.000 0.978 399 Q CA 1.299 56.959 55.803 -0.238 0.000 0.844 399 Q CB -0.212 28.334 28.738 -0.321 0.000 0.898 399 Q HN 0.548 nan 8.270 nan 0.000 0.426 400 Y N 0.439 120.619 120.300 -0.201 0.000 2.181 400 Y HA -0.217 4.314 4.550 -0.032 0.000 0.288 400 Y C 2.077 177.911 175.900 -0.109 0.000 1.146 400 Y CA 0.808 58.792 58.100 -0.193 0.000 1.164 400 Y CB -0.024 38.184 38.460 -0.419 0.000 0.982 400 Y HN 0.083 nan 8.280 nan 0.000 0.515 401 L N -0.410 120.817 121.223 0.006 0.000 2.156 401 L HA -0.121 4.199 4.340 -0.033 0.000 0.208 401 L C 0.905 177.844 176.870 0.114 0.000 1.095 401 L CA 0.968 55.855 54.840 0.079 0.000 0.770 401 L CB -0.385 41.705 42.059 0.052 0.000 0.914 401 L HN 0.039 nan 8.230 nan 0.000 0.439 402 R N 2.048 122.584 120.500 0.059 0.000 4.496 402 R HA 0.017 4.338 4.340 -0.033 0.000 0.211 402 R C -0.326 176.023 176.300 0.082 0.000 1.738 402 R CA -0.189 55.956 56.100 0.075 0.000 1.528 402 R CB -0.494 29.823 30.300 0.028 0.000 1.414 402 R HN 0.239 nan 8.270 nan 0.000 0.812 403 D N 0.162 120.639 120.400 0.128 0.000 2.896 403 D HA -0.044 4.577 4.640 -0.033 0.000 0.240 403 D C 0.877 177.251 176.300 0.122 0.000 1.193 403 D CA -0.198 53.871 54.000 0.114 0.000 0.983 403 D CB 0.942 41.827 40.800 0.140 0.000 1.074 403 D HN -0.004 nan 8.370 nan 0.000 0.496 404 T N -0.075 114.546 114.554 0.111 0.000 2.833 404 T HA -0.188 4.142 4.350 -0.033 0.000 0.269 404 T C 1.566 176.336 174.700 0.117 0.000 1.054 404 T CA 1.998 64.174 62.100 0.126 0.000 1.135 404 T CB -0.148 68.785 68.868 0.109 0.000 0.869 404 T HN 0.329 nan 8.240 nan 0.000 0.466 405 T N 1.148 115.759 114.554 0.095 0.000 2.788 405 T HA -0.045 4.286 4.350 -0.033 0.000 0.268 405 T C 2.014 176.765 174.700 0.085 0.000 1.044 405 T CA 1.288 63.451 62.100 0.105 0.000 1.139 405 T CB -0.223 68.677 68.868 0.052 0.000 0.867 405 T HN 0.391 nan 8.240 nan 0.000 0.454 406 R N 0.624 121.147 120.500 0.040 0.000 2.090 406 R HA -0.037 4.283 4.340 -0.033 0.000 0.228 406 R C 2.315 178.638 176.300 0.038 0.000 1.110 406 R CA 0.880 56.978 56.100 -0.002 0.000 0.973 406 R CB -0.439 29.883 30.300 0.036 0.000 0.869 406 R HN 0.215 nan 8.270 nan 0.000 0.440 407 V N 0.577 120.498 119.914 0.011 0.000 2.287 407 V HA -0.321 3.780 4.120 -0.033 0.000 0.248 407 V C 2.321 178.239 176.094 -0.293 0.000 1.053 407 V CA 2.363 64.508 62.300 -0.259 0.000 1.027 407 V CB -0.838 30.898 31.823 -0.145 0.000 0.646 407 V HN 0.542 nan 8.190 nan 0.000 0.447 408 H N -1.353 117.629 119.070 -0.146 0.000 2.353 408 H HA -0.244 4.293 4.556 -0.033 0.000 0.300 408 H C 2.275 177.572 175.328 -0.052 0.000 1.090 408 H CA 1.975 57.972 56.048 -0.085 0.000 1.327 408 H CB -0.078 29.688 29.762 0.008 0.000 1.383 408 H HN 0.424 nan 8.280 nan 0.000 0.508 409 F N 0.682 120.517 119.950 -0.193 0.000 2.065 409 F HA -0.332 4.176 4.527 -0.032 0.000 0.298 409 F C 1.880 177.545 175.800 -0.225 0.000 1.112 409 F CA 1.729 59.572 58.000 -0.262 0.000 1.212 409 F CB -0.548 38.202 39.000 -0.417 0.000 0.975 409 F HN 0.152 nan 8.300 nan 0.000 0.476 410 Y N 0.296 120.629 120.300 0.054 0.000 2.200 410 Y HA -0.164 4.367 4.550 -0.033 0.000 0.290 410 Y C 2.726 178.436 175.900 -0.316 0.000 1.137 410 Y CA 1.801 59.826 58.100 -0.124 0.000 1.163 410 Y CB -0.987 37.245 38.460 -0.380 0.000 0.988 410 Y HN 0.033 nan 8.280 nan 0.000 0.518 411 R N -0.250 119.998 120.500 -0.420 0.000 2.083 411 R HA -0.166 4.154 4.340 -0.033 0.000 0.237 411 R C 2.268 178.604 176.300 0.060 0.000 1.137 411 R CA 1.930 57.961 56.100 -0.116 0.000 0.951 411 R CB -0.313 29.939 30.300 -0.080 0.000 0.851 411 R HN 0.217 nan 8.270 nan 0.000 0.434 412 S N -0.395 115.323 115.700 0.029 0.000 2.355 412 S HA -0.114 4.336 4.470 -0.033 0.000 0.222 412 S C 1.675 176.260 174.600 -0.024 0.000 1.031 412 S CA 1.130 59.331 58.200 0.003 0.000 0.993 412 S CB -0.395 62.749 63.200 -0.094 0.000 0.859 412 S HN 0.365 nan 8.310 nan 0.000 0.453 413 Y N 1.651 121.820 120.300 -0.219 0.000 2.242 413 Y HA 0.029 4.560 4.550 -0.032 0.000 0.291 413 Y C 2.068 177.983 175.900 0.024 0.000 1.137 413 Y CA 0.686 58.690 58.100 -0.159 0.000 1.181 413 Y CB -0.453 37.837 38.460 -0.283 0.000 0.989 413 Y HN 0.153 nan 8.280 nan 0.000 0.527 414 L N -1.286 120.074 121.223 0.228 0.000 2.141 414 L HA -0.195 4.126 4.340 -0.033 0.000 0.209 414 L C 2.231 179.241 176.870 0.233 0.000 1.094 414 L CA 1.422 56.398 54.840 0.227 0.000 0.763 414 L CB -0.687 41.529 42.059 0.261 0.000 0.908 414 L HN 0.161 nan 8.230 nan 0.000 0.437 415 T N -1.173 113.469 114.554 0.147 0.000 2.788 415 T HA -0.186 4.145 4.350 -0.033 0.000 0.268 415 T C 1.914 176.638 174.700 0.040 0.000 1.044 415 T CA 1.033 63.173 62.100 0.068 0.000 1.139 415 T CB -0.070 68.827 68.868 0.048 0.000 0.867 415 T HN 0.280 nan 8.240 nan 0.000 0.454 416 Q N 0.339 120.165 119.800 0.044 0.000 2.123 416 Q HA 0.057 4.377 4.340 -0.033 0.000 0.199 416 Q C 2.409 178.495 176.000 0.143 0.000 0.966 416 Q CA 0.771 56.608 55.803 0.056 0.000 0.845 416 Q CB -0.651 28.077 28.738 -0.017 0.000 0.907 416 Q HN 0.385 nan 8.270 nan 0.000 0.439 417 L N 1.622 122.941 121.223 0.160 0.000 2.017 417 L HA -0.170 4.150 4.340 -0.033 0.000 0.208 417 L C 2.360 179.329 176.870 0.166 0.000 1.073 417 L CA 1.968 56.932 54.840 0.207 0.000 0.745 417 L CB -0.567 41.663 42.059 0.285 0.000 0.894 417 L HN 0.085 nan 8.230 nan 0.000 0.432 418 K N -0.270 120.186 120.400 0.093 0.000 2.063 418 K HA -0.286 4.015 4.320 -0.033 0.000 0.208 418 K C 2.329 178.890 176.600 -0.065 0.000 1.048 418 K CA 1.959 58.156 56.287 -0.150 0.000 0.928 418 K CB -0.245 32.015 32.500 -0.399 0.000 0.713 418 K HN 0.366 nan 8.250 nan 0.000 0.442 419 K N 0.124 120.533 120.400 0.014 0.000 2.032 419 K HA -0.182 4.119 4.320 -0.033 0.000 0.209 419 K C 1.986 178.695 176.600 0.182 0.000 1.048 419 K CA 1.515 57.837 56.287 0.057 0.000 0.927 419 K CB -0.274 32.237 32.500 0.020 0.000 0.712 419 K HN 0.258 nan 8.250 nan 0.000 0.441 420 A N 1.213 124.198 122.820 0.274 0.000 1.902 420 A HA -0.110 4.191 4.320 -0.033 0.000 0.217 420 A C 2.104 179.749 177.584 0.101 0.000 1.181 420 A CA 1.456 53.602 52.037 0.182 0.000 0.623 420 A CB -0.517 18.494 19.000 0.019 0.000 0.818 420 A HN 0.375 nan 8.150 nan 0.000 0.443 421 I N -0.091 120.531 120.570 0.086 0.000 2.226 421 I HA -0.217 3.933 4.170 -0.033 0.000 0.245 421 I C 1.553 177.690 176.117 0.035 0.000 1.100 421 I CA 1.386 62.726 61.300 0.068 0.000 1.374 421 I CB -0.433 37.596 38.000 0.048 0.000 1.057 421 I HN 0.219 nan 8.210 nan 0.000 0.413 422 D N 0.770 121.172 120.400 0.003 0.000 2.264 422 D HA -0.148 4.472 4.640 -0.033 0.000 0.208 422 D C 1.733 178.050 176.300 0.028 0.000 0.966 422 D CA 1.006 55.001 54.000 -0.008 0.000 0.864 422 D CB -0.146 40.629 40.800 -0.042 0.000 0.933 422 D HN 0.444 nan 8.370 nan 0.000 0.499 423 E N -0.716 119.521 120.200 0.062 0.000 2.489 423 E HA 0.219 4.550 4.350 -0.033 0.000 0.193 423 E C 1.041 177.679 176.600 0.063 0.000 1.057 423 E CA 0.254 56.699 56.400 0.075 0.000 0.866 423 E CB 0.510 30.287 29.700 0.129 0.000 0.916 423 E HN 0.272 nan 8.360 nan 0.000 0.500 424 G N 0.884 109.720 108.800 0.059 0.000 2.192 424 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.193 424 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.193 424 G C 0.325 175.267 174.900 0.070 0.000 0.999 424 G CA -0.223 44.913 45.100 0.060 0.000 0.659 424 G HN 0.388 nan 8.290 nan 0.000 0.503 425 A N 0.279 123.143 122.820 0.074 0.000 2.488 425 A HA 0.537 4.838 4.320 -0.033 0.000 0.249 425 A C 0.607 178.265 177.584 0.123 0.000 1.083 425 A CA 0.082 52.172 52.037 0.088 0.000 0.768 425 A CB 0.153 19.200 19.000 0.077 0.000 1.017 425 A HN 0.273 nan 8.150 nan 0.000 0.496 426 N N 2.037 120.814 118.700 0.128 0.000 3.178 426 N HA 0.217 4.938 4.740 -0.033 0.000 0.300 426 N C -0.752 174.867 175.510 0.181 0.000 1.242 426 N CA 0.166 53.304 53.050 0.146 0.000 1.192 426 N CB 0.348 38.911 38.487 0.126 0.000 1.463 426 N HN 0.348 nan 8.380 nan 0.000 0.539 427 V N 0.854 120.908 119.914 0.232 0.000 2.407 427 V HA 0.370 4.471 4.120 -0.033 0.000 0.278 427 V C 1.142 177.437 176.094 0.335 0.000 1.037 427 V CA -0.458 62.017 62.300 0.292 0.000 0.900 427 V CB 1.305 33.355 31.823 0.379 0.000 0.983 427 V HN 0.412 nan 8.190 nan 0.000 0.459 428 A N 3.636 126.525 122.820 0.115 0.000 2.197 428 A HA 0.716 5.017 4.320 -0.033 0.000 0.210 428 A C 0.954 178.152 177.584 -0.644 0.000 1.180 428 A CA 0.712 52.709 52.037 -0.067 0.000 0.846 428 A CB 0.224 19.226 19.000 0.003 0.000 0.884 428 A HN 1.136 nan 8.150 nan 0.000 0.487 429 G N -2.214 106.098 108.800 -0.814 0.000 2.523 429 G HA2 0.457 4.398 3.960 -0.033 0.000 0.291 429 G HA3 0.457 4.398 3.960 -0.033 0.000 0.291 429 G C -1.965 172.631 174.900 -0.507 0.000 1.450 429 G CA -0.405 43.999 45.100 -1.159 0.000 0.790 429 G HN 0.500 nan 8.290 nan 0.000 0.496 430 Y N -0.070 119.843 120.300 -0.644 0.000 2.441 430 Y HA 0.745 5.276 4.550 -0.032 0.000 0.334 430 Y C -2.020 173.752 175.900 -0.214 0.000 1.061 430 Y CA -1.437 56.581 58.100 -0.136 0.000 1.032 430 Y CB 1.783 40.260 38.460 0.029 0.000 1.266 430 Y HN 0.463 nan 8.280 nan 0.000 0.441 431 F N 4.546 124.144 119.950 -0.585 0.000 2.518 431 F HA 0.750 5.257 4.527 -0.033 0.000 0.323 431 F C 0.025 175.515 175.800 -0.517 0.000 1.129 431 F CA -0.874 56.867 58.000 -0.431 0.000 0.920 431 F CB 1.974 40.778 39.000 -0.327 0.000 1.160 431 F HN 0.676 nan 8.300 nan 0.000 0.440 432 A N 4.088 126.778 122.820 -0.216 0.000 2.362 432 A HA 0.252 4.553 4.320 -0.033 0.000 0.276 432 A C -0.977 176.636 177.584 0.049 0.000 1.153 432 A CA -0.450 51.553 52.037 -0.058 0.000 0.813 432 A CB 0.274 19.104 19.000 -0.284 0.000 1.081 432 A HN 0.854 nan 8.150 nan 0.000 0.507 433 W N 4.000 125.343 121.300 0.072 0.000 2.332 433 W HA 0.516 5.157 4.660 -0.031 0.000 0.306 433 W C -0.489 176.158 176.519 0.213 0.000 1.149 433 W CA -0.102 57.291 57.345 0.080 0.000 1.271 433 W CB 1.406 30.903 29.460 0.063 0.000 1.243 433 W HN 0.676 nan 8.180 nan 0.000 0.459 434 S N 4.375 119.868 115.700 -0.345 0.000 2.632 434 S HA 0.293 4.743 4.470 -0.033 0.000 0.289 434 S C 0.460 174.825 174.600 -0.392 0.000 1.115 434 S CA -0.722 56.986 58.200 -0.821 0.000 0.889 434 S CB 1.543 63.873 63.200 -1.451 0.000 1.116 434 S HN 0.538 nan 8.310 nan 0.000 0.486 435 L N 2.725 123.720 121.223 -0.380 0.000 2.013 435 L HA 0.255 4.575 4.340 -0.033 0.000 0.212 435 L C -0.135 176.617 176.870 -0.197 0.000 1.073 435 L CA 2.017 56.691 54.840 -0.277 0.000 0.753 435 L CB -0.447 41.480 42.059 -0.220 0.000 0.890 435 L HN 0.639 nan 8.230 nan 0.000 0.432 436 L N -0.437 120.660 121.223 -0.210 0.000 2.388 436 L HA 0.369 4.690 4.340 -0.033 0.000 0.264 436 L C -0.658 176.167 176.870 -0.076 0.000 0.998 436 L CA -1.248 53.513 54.840 -0.131 0.000 0.817 436 L CB 1.463 43.450 42.059 -0.120 0.000 1.338 436 L HN -0.173 nan 8.230 nan 0.000 0.414 437 D N 2.168 122.569 120.400 0.002 0.000 2.506 437 D HA 0.160 4.781 4.640 -0.033 0.000 0.234 437 D C -0.388 176.097 176.300 0.308 0.000 1.143 437 D CA 0.725 54.814 54.000 0.149 0.000 0.871 437 D CB 0.579 41.478 40.800 0.165 0.000 1.190 437 D HN 0.681 nan 8.370 nan 0.000 0.459 438 N N -0.475 118.423 118.700 0.329 0.000 3.449 438 N HA 0.264 4.985 4.740 -0.033 0.000 0.312 438 N C -1.509 174.019 175.510 0.030 0.000 1.582 438 N CA -0.905 52.328 53.050 0.304 0.000 0.850 438 N CB 0.230 38.779 38.487 0.102 0.000 1.822 438 N HN 0.217 nan 8.380 nan 0.000 0.577 439 F N 0.809 120.572 119.950 -0.312 0.000 2.434 439 F HA 0.380 4.888 4.527 -0.032 0.000 0.358 439 F C 0.387 175.793 175.800 -0.656 0.000 1.136 439 F CA -0.403 57.130 58.000 -0.779 0.000 1.157 439 F CB 0.631 39.183 39.000 -0.747 0.000 1.167 439 F HN 0.592 nan 8.300 nan 0.000 0.539 440 E N 7.457 127.095 120.200 -0.935 0.000 2.280 440 E HA 0.199 4.530 4.350 -0.033 0.000 0.279 440 E C -0.318 175.888 176.600 -0.658 0.000 1.325 440 E CA -0.223 55.791 56.400 -0.644 0.000 1.486 440 E CB -0.476 29.169 29.700 -0.091 0.000 1.466 440 E HN 0.755 nan 8.360 nan 0.000 0.473 441 W N 0.393 121.205 121.300 -0.814 0.000 2.338 441 W HA -0.505 4.137 4.660 -0.031 0.000 0.294 441 W C 1.423 177.840 176.519 -0.170 0.000 1.426 441 W CA 0.693 57.733 57.345 -0.508 0.000 1.387 441 W CB -1.362 27.954 29.460 -0.239 0.000 0.897 441 W HN 0.249 nan 8.180 nan 0.000 0.509 442 L N -0.050 121.440 121.223 0.446 0.000 2.191 442 L HA -0.171 4.149 4.340 -0.033 0.000 0.212 442 L C 2.093 179.048 176.870 0.141 0.000 1.103 442 L CA 1.776 56.837 54.840 0.367 0.000 0.769 442 L CB -0.905 41.357 42.059 0.339 0.000 0.908 442 L HN 0.261 nan 8.230 nan 0.000 0.438 443 S N -0.609 115.111 115.700 0.033 0.000 2.562 443 S HA 0.139 4.589 4.470 -0.033 0.000 0.221 443 S C 1.464 175.954 174.600 -0.184 0.000 0.975 443 S CA 0.455 58.639 58.200 -0.027 0.000 0.918 443 S CB -0.007 63.205 63.200 0.020 0.000 0.772 443 S HN 0.668 nan 8.310 nan 0.000 0.531 444 G N 1.598 110.116 108.800 -0.469 0.000 2.634 444 G HA2 -0.350 3.590 3.960 -0.033 0.000 0.309 444 G HA3 -0.350 3.590 3.960 -0.033 0.000 0.309 444 G C 0.233 174.677 174.900 -0.759 0.000 1.265 444 G CA 0.864 45.511 45.100 -0.755 0.000 0.998 444 G HN 0.531 nan 8.290 nan 0.000 0.551 445 Y N 1.840 122.019 120.300 -0.202 0.000 2.470 445 Y HA 0.318 4.850 4.550 -0.031 0.000 0.284 445 Y C 2.767 178.588 175.900 -0.132 0.000 1.188 445 Y CA 1.105 59.030 58.100 -0.291 0.000 1.269 445 Y CB 0.151 38.303 38.460 -0.513 0.000 1.094 445 Y HN 0.631 nan 8.280 nan 0.000 0.518 446 T N -4.127 110.423 114.554 -0.007 0.000 3.100 446 T HA 0.064 4.394 4.350 -0.033 0.000 0.253 446 T C 0.682 175.401 174.700 0.032 0.000 1.118 446 T CA 0.137 62.263 62.100 0.042 0.000 1.058 446 T CB 0.058 68.948 68.868 0.037 0.000 0.953 446 T HN 0.097 nan 8.240 nan 0.000 0.515 447 S N 0.658 116.360 115.700 0.004 0.000 2.498 447 S HA 0.635 5.085 4.470 -0.033 0.000 0.317 447 S C -1.307 173.316 174.600 0.037 0.000 1.090 447 S CA -0.796 57.399 58.200 -0.008 0.000 1.089 447 S CB 0.742 63.969 63.200 0.044 0.000 0.997 447 S HN 0.199 nan 8.310 nan 0.000 0.470 448 K N 4.142 124.535 120.400 -0.013 0.000 2.404 448 K HA 0.441 4.742 4.320 -0.033 0.000 0.257 448 K C -0.647 175.945 176.600 -0.013 0.000 1.026 448 K CA -0.187 56.134 56.287 0.058 0.000 0.951 448 K CB 0.435 32.972 32.500 0.063 0.000 1.203 448 K HN 0.613 nan 8.250 nan 0.000 0.446 449 F N 0.246 120.259 119.950 0.105 0.000 2.727 449 F HA 0.235 4.742 4.527 -0.033 0.000 0.302 449 F C 1.402 177.227 175.800 0.042 0.000 1.097 449 F CA -0.345 57.726 58.000 0.119 0.000 1.330 449 F CB 0.506 39.691 39.000 0.308 0.000 1.084 449 F HN 0.563 nan 8.300 nan 0.000 0.578 450 G N 0.783 109.682 108.800 0.164 0.000 2.503 450 G HA2 0.304 4.245 3.960 -0.033 0.000 0.257 450 G HA3 0.304 4.245 3.960 -0.033 0.000 0.257 450 G C 1.129 176.106 174.900 0.128 0.000 1.214 450 G CA -0.406 44.735 45.100 0.070 0.000 0.839 450 G HN 0.407 nan 8.290 nan 0.000 0.559 451 I N -1.009 119.620 120.570 0.099 0.000 3.251 451 I HA 0.207 4.358 4.170 -0.033 0.000 0.277 451 I C -0.169 176.012 176.117 0.106 0.000 1.268 451 I CA 0.101 61.495 61.300 0.156 0.000 1.449 451 I CB -0.016 38.091 38.000 0.178 0.000 1.083 451 I HN 0.003 nan 8.210 nan 0.000 0.464 452 V N 1.749 121.691 119.914 0.047 0.000 2.417 452 V HA 0.245 4.346 4.120 -0.033 0.000 0.291 452 V C -0.599 175.539 176.094 0.074 0.000 1.024 452 V CA -0.734 61.591 62.300 0.042 0.000 0.861 452 V CB 1.179 32.977 31.823 -0.042 0.000 0.985 452 V HN 0.219 nan 8.190 nan 0.000 0.436 453 Y N 5.563 125.871 120.300 0.013 0.000 2.425 453 Y HA 0.456 4.988 4.550 -0.031 0.000 0.331 453 Y C -0.204 175.642 175.900 -0.090 0.000 1.157 453 Y CA -0.121 57.963 58.100 -0.026 0.000 1.372 453 Y CB 1.057 39.550 38.460 0.054 0.000 1.253 453 Y HN 0.376 nan 8.280 nan 0.000 0.536 454 V N 7.003 126.380 119.914 -0.894 0.000 2.409 454 V HA 0.147 4.248 4.120 -0.033 0.000 0.291 454 V C -0.541 174.630 176.094 -1.538 0.000 1.020 454 V CA -1.144 60.500 62.300 -1.094 0.000 0.848 454 V CB 1.488 32.669 31.823 -1.070 0.000 0.990 454 V HN 0.756 nan 8.190 nan 0.000 0.430 455 D N 3.705 123.432 120.400 -1.122 0.000 2.338 455 D HA 0.151 4.772 4.640 -0.033 0.000 0.255 455 D C 0.422 176.405 176.300 -0.527 0.000 1.237 455 D CA -0.057 53.565 54.000 -0.630 0.000 0.883 455 D CB 0.899 41.599 40.800 -0.166 0.000 1.087 455 D HN 0.400 nan 8.370 nan 0.000 0.485 456 F N 2.718 122.538 119.950 -0.217 0.000 2.802 456 F HA 0.051 4.559 4.527 -0.033 0.000 0.300 456 F C 1.935 177.636 175.800 -0.165 0.000 1.168 456 F CA -0.078 57.786 58.000 -0.228 0.000 1.433 456 F CB 0.007 38.818 39.000 -0.314 0.000 1.115 456 F HN 0.344 nan 8.300 nan 0.000 0.582 457 N N -0.650 118.056 118.700 0.010 0.000 2.278 457 N HA -0.065 4.655 4.740 -0.033 0.000 0.181 457 N C 2.094 177.589 175.510 -0.024 0.000 1.023 457 N CA 1.950 55.005 53.050 0.007 0.000 0.862 457 N CB -0.511 37.994 38.487 0.031 0.000 1.003 457 N HN 0.265 nan 8.380 nan 0.000 0.431 458 T N -1.626 112.899 114.554 -0.048 0.000 3.022 458 T HA 0.288 4.619 4.350 -0.033 0.000 0.250 458 T C 1.109 175.747 174.700 -0.103 0.000 1.060 458 T CA -0.024 62.044 62.100 -0.053 0.000 1.013 458 T CB 0.261 69.115 68.868 -0.023 0.000 0.982 458 T HN 0.164 nan 8.240 nan 0.000 0.508 459 L N -0.318 120.796 121.223 -0.182 0.000 4.884 459 L HA -0.181 4.140 4.340 -0.033 0.000 0.430 459 L C 0.031 176.737 176.870 -0.274 0.000 1.087 459 L CA 0.488 55.173 54.840 -0.259 0.000 1.033 459 L CB -2.001 39.963 42.059 -0.159 0.000 2.030 459 L HN 0.457 nan 8.230 nan 0.000 0.762 460 E N 0.622 120.680 120.200 -0.236 0.000 2.413 460 E HA 0.205 4.536 4.350 -0.033 0.000 0.263 460 E C 0.387 176.755 176.600 -0.387 0.000 1.015 460 E CA -0.091 56.142 56.400 -0.277 0.000 0.916 460 E CB 0.473 30.048 29.700 -0.208 0.000 0.947 460 E HN 0.075 nan 8.360 nan 0.000 0.440 461 R N 2.131 122.390 120.500 -0.402 0.000 2.368 461 R HA 0.343 4.664 4.340 -0.033 0.000 0.302 461 R C -0.624 175.424 176.300 -0.419 0.000 1.002 461 R CA -0.227 55.672 56.100 -0.335 0.000 0.929 461 R CB 0.832 30.997 30.300 -0.226 0.000 1.073 461 R HN 0.495 nan 8.270 nan 0.000 0.464 462 H N 2.572 121.660 119.070 0.031 0.000 3.018 462 H HA 0.258 4.795 4.556 -0.031 0.000 0.334 462 H C -2.411 172.988 175.328 0.118 0.000 0.983 462 H CA -2.116 54.007 56.048 0.125 0.000 1.363 462 H CB 1.952 31.858 29.762 0.241 0.000 1.668 462 H HN 0.330 nan 8.280 nan 0.000 0.513 463 P HA 0.024 nan 4.420 nan 0.000 0.265 463 P C 0.070 177.439 177.300 0.116 0.000 1.193 463 P CA 0.137 63.233 63.100 -0.006 0.000 0.765 463 P CB 1.179 32.667 31.700 -0.353 0.000 0.823 464 K N 1.829 122.306 120.400 0.128 0.000 2.127 464 K HA 0.449 4.749 4.320 -0.033 0.000 0.240 464 K C 1.538 178.318 176.600 0.301 0.000 1.024 464 K CA -0.544 55.878 56.287 0.224 0.000 0.918 464 K CB 0.367 33.000 32.500 0.222 0.000 1.108 464 K HN 0.279 nan 8.250 nan 0.000 0.485 465 A N 0.917 123.962 122.820 0.375 0.000 1.917 465 A HA -0.232 4.068 4.320 -0.033 0.000 0.219 465 A C 2.165 180.057 177.584 0.512 0.000 1.182 465 A CA 2.507 54.852 52.037 0.514 0.000 0.633 465 A CB -1.091 18.167 19.000 0.429 0.000 0.819 465 A HN 0.800 nan 8.150 nan 0.000 0.448 466 S N 0.168 116.086 115.700 0.362 0.000 2.399 466 S HA -0.006 4.444 4.470 -0.033 0.000 0.231 466 S C 2.057 176.916 174.600 0.432 0.000 1.022 466 S CA 1.412 59.821 58.200 0.348 0.000 0.983 466 S CB -0.741 62.682 63.200 0.371 0.000 0.803 466 S HN 0.974 nan 8.310 nan 0.000 0.480 467 A N 0.944 123.943 122.820 0.299 0.000 1.902 467 A HA 0.023 4.323 4.320 -0.033 0.000 0.217 467 A C 2.013 179.678 177.584 0.135 0.000 1.181 467 A CA 1.365 53.512 52.037 0.184 0.000 0.623 467 A CB -1.152 17.799 19.000 -0.082 0.000 0.818 467 A HN 0.657 nan 8.150 nan 0.000 0.443 468 Y N -2.831 117.674 120.300 0.342 0.000 2.293 468 Y HA -0.196 4.335 4.550 -0.033 0.000 0.291 468 Y C 2.206 178.314 175.900 0.347 0.000 1.137 468 Y CA 1.024 59.324 58.100 0.333 0.000 1.202 468 Y CB -0.344 38.337 38.460 0.369 0.000 0.990 468 Y HN 0.598 nan 8.280 nan 0.000 0.537 469 W N 0.135 121.543 121.300 0.180 0.000 2.335 469 W HA -0.287 4.353 4.660 -0.033 0.000 0.311 469 W C 1.645 177.935 176.519 -0.381 0.000 1.213 469 W CA 1.878 58.936 57.345 -0.479 0.000 1.274 469 W CB -0.738 28.219 29.460 -0.838 0.000 1.148 469 W HN 0.023 nan 8.180 nan 0.000 0.498 470 F N 0.336 120.298 119.950 0.020 0.000 2.134 470 F HA -0.151 4.357 4.527 -0.032 0.000 0.299 470 F C 2.759 178.274 175.800 -0.476 0.000 1.097 470 F CA 2.304 60.125 58.000 -0.298 0.000 1.264 470 F CB -1.129 37.761 39.000 -0.184 0.000 1.001 470 F HN -0.177 nan 8.300 nan 0.000 0.479 471 R N 0.463 120.919 120.500 -0.073 0.000 2.091 471 R HA -0.185 4.136 4.340 -0.033 0.000 0.238 471 R C 1.774 177.983 176.300 -0.152 0.000 1.136 471 R CA 2.139 58.177 56.100 -0.104 0.000 0.959 471 R CB -0.398 29.948 30.300 0.077 0.000 0.856 471 R HN 0.163 nan 8.270 nan 0.000 0.437 472 D N 0.053 120.375 120.400 -0.129 0.000 2.117 472 D HA -0.185 4.436 4.640 -0.033 0.000 0.198 472 D C 1.822 177.902 176.300 -0.367 0.000 0.982 472 D CA 0.968 54.875 54.000 -0.155 0.000 0.828 472 D CB -0.192 40.615 40.800 0.012 0.000 0.967 472 D HN 0.219 nan 8.370 nan 0.000 0.464 473 M N 0.108 119.309 119.600 -0.665 0.000 2.175 473 M HA -0.060 4.401 4.480 -0.033 0.000 0.264 473 M C 1.421 177.375 176.300 -0.576 0.000 1.063 473 M CA 1.102 55.935 55.300 -0.778 0.000 1.119 473 M CB -0.070 31.752 32.600 -1.295 0.000 1.377 473 M HN 0.006 nan 8.290 nan 0.000 0.415 474 L N 0.472 121.360 121.223 -0.559 0.000 2.607 474 L HA 0.086 4.407 4.340 -0.033 0.000 0.228 474 L C 0.675 177.234 176.870 -0.520 0.000 1.123 474 L CA -0.293 54.198 54.840 -0.582 0.000 0.890 474 L CB -0.235 41.421 42.059 -0.672 0.000 1.103 474 L HN 0.202 nan 8.230 nan 0.000 0.468 475 K N -0.000 120.185 120.400 -0.358 0.000 2.489 475 K HA 0.048 4.348 4.320 -0.033 0.000 0.278 475 K C -0.579 175.871 176.600 -0.251 0.000 1.000 475 K CA -0.030 56.112 56.287 -0.243 0.000 1.012 475 K CB 0.562 32.988 32.500 -0.124 0.000 0.903 475 K HN 0.089 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.035 119.070 -0.059 0.000 2.539 476 H HA 0.000 4.536 4.556 -0.033 0.000 0.296 476 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 476 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496