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 1wcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAI MAASPGEKVT ITcSATSXGV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE TSNLASAVPA RFSGSGSGTS YSLTISRMEA EDAATYYcQQ RSTYPFTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 I N 1.587 122.175 120.570 0.031 0.000 2.769 2 I HA 0.017 4.187 4.170 0.000 0.000 0.285 2 I C 0.846 176.976 176.117 0.023 0.000 1.173 2 I CA 0.756 62.070 61.300 0.024 0.000 1.389 2 I CB 0.363 38.370 38.000 0.012 0.000 1.404 2 I HN 0.244 nan 8.210 nan 0.000 0.544 3 E N 7.604 127.821 120.200 0.029 0.000 2.197 3 E HA 0.466 4.816 4.350 0.000 0.000 0.281 3 E C -1.166 175.456 176.600 0.036 0.000 0.995 3 E CA -0.708 55.714 56.400 0.036 0.000 0.808 3 E CB 1.001 30.725 29.700 0.040 0.000 1.093 3 E HN 0.501 nan 8.360 nan 0.000 0.394 4 L N 3.688 124.935 121.223 0.040 0.000 2.296 4 L HA 0.406 4.746 4.340 0.000 0.000 0.286 4 L C -0.378 176.531 176.870 0.065 0.000 1.023 4 L CA -0.703 54.161 54.840 0.040 0.000 0.812 4 L CB 1.933 43.997 42.059 0.008 0.000 1.223 4 L HN 0.502 nan 8.230 nan 0.000 0.421 5 T N 2.201 116.797 114.554 0.070 0.000 2.770 5 T HA 0.397 4.747 4.350 0.000 0.000 0.283 5 T C -0.399 174.360 174.700 0.098 0.000 0.988 5 T CA -0.709 61.440 62.100 0.081 0.000 0.957 5 T CB 1.437 70.347 68.868 0.070 0.000 0.930 5 T HN 0.464 nan 8.240 nan 0.000 0.443 6 Q N 1.836 121.703 119.800 0.110 0.000 2.245 6 Q HA 0.697 5.037 4.340 0.000 0.000 0.256 6 Q C -0.457 175.613 176.000 0.117 0.000 0.942 6 Q CA -0.874 55.011 55.803 0.138 0.000 0.896 6 Q CB 1.784 30.617 28.738 0.159 0.000 1.272 6 Q HN 0.814 nan 8.270 nan 0.000 0.442 7 S N 0.776 116.552 115.700 0.128 0.000 2.536 7 S HA 0.641 5.111 4.470 0.000 0.000 0.271 7 S C -2.847 171.809 174.600 0.094 0.000 1.134 7 S CA -1.440 56.816 58.200 0.094 0.000 0.897 7 S CB 2.052 65.298 63.200 0.077 0.000 1.094 7 S HN 0.353 nan 8.310 nan 0.000 0.473 8 P HA 0.355 nan 4.420 nan 0.000 0.276 8 P C 0.686 178.021 177.300 0.058 0.000 1.252 8 P CA -0.429 62.704 63.100 0.054 0.000 0.802 8 P CB 0.943 32.666 31.700 0.038 0.000 1.035 9 A N 2.394 125.242 122.820 0.046 0.000 1.897 9 A HA 0.081 4.401 4.320 0.000 0.000 0.215 9 A C 1.277 178.881 177.584 0.035 0.000 1.181 9 A CA 1.201 53.263 52.037 0.041 0.000 0.620 9 A CB -0.524 18.496 19.000 0.034 0.000 0.821 9 A HN 0.569 nan 8.150 nan 0.000 0.443 10 I N -1.243 119.346 120.570 0.032 0.000 2.994 10 I HA 0.554 4.724 4.170 0.000 0.000 0.306 10 I C -0.587 175.551 176.117 0.034 0.000 1.195 10 I CA -0.761 60.559 61.300 0.033 0.000 1.001 10 I CB 2.226 40.239 38.000 0.021 0.000 1.244 10 I HN 0.540 nan 8.210 nan 0.000 0.437 11 M N 2.606 122.232 119.600 0.044 0.000 2.956 11 M HA 0.846 5.326 4.480 0.000 0.000 0.272 11 M C -2.202 174.135 176.300 0.061 0.000 1.132 11 M CA -0.687 54.638 55.300 0.042 0.000 0.805 11 M CB 2.268 34.888 32.600 0.032 0.000 1.639 11 M HN 0.559 nan 8.290 nan 0.000 0.520 12 A N 0.914 123.770 122.820 0.060 0.000 2.454 12 A HA 1.071 5.391 4.320 0.000 0.000 0.302 12 A C -1.340 176.279 177.584 0.059 0.000 1.079 12 A CA -0.192 51.896 52.037 0.085 0.000 0.731 12 A CB 1.939 21.009 19.000 0.116 0.000 1.299 12 A HN 1.887 nan 8.150 nan 0.000 0.413 13 A N 0.488 123.342 122.820 0.057 0.000 2.547 13 A HA 0.750 5.070 4.320 0.000 0.000 0.297 13 A C -0.217 177.379 177.584 0.021 0.000 1.056 13 A CA -0.326 51.727 52.037 0.025 0.000 0.688 13 A CB 1.104 20.103 19.000 -0.001 0.000 1.282 13 A HN 1.078 nan 8.150 nan 0.000 0.400 14 S N 1.857 117.562 115.700 0.008 0.000 2.617 14 S HA 0.558 5.028 4.470 0.000 0.000 0.269 14 S C -2.465 172.123 174.600 -0.019 0.000 1.292 14 S CA -0.776 57.422 58.200 -0.003 0.000 1.010 14 S CB 0.486 63.685 63.200 -0.001 0.000 0.944 14 S HN 0.569 nan 8.310 nan 0.000 0.536 15 P HA 0.153 nan 4.420 nan 0.000 0.265 15 P C 0.937 178.216 177.300 -0.034 0.000 1.187 15 P CA 1.071 64.153 63.100 -0.031 0.000 0.766 15 P CB 0.180 31.862 31.700 -0.031 0.000 0.820 16 G N 1.089 109.863 108.800 -0.043 0.000 2.245 16 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 16 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 16 G C 0.314 175.182 174.900 -0.053 0.000 0.985 16 G CA 0.043 45.114 45.100 -0.048 0.000 0.625 16 G HN 0.632 nan 8.290 nan 0.000 0.536 17 E N 0.750 120.920 120.200 -0.050 0.000 2.383 17 E HA 0.382 4.732 4.350 0.000 0.000 0.264 17 E C 0.312 176.867 176.600 -0.074 0.000 1.050 17 E CA -0.485 55.885 56.400 -0.050 0.000 0.896 17 E CB 0.377 30.056 29.700 -0.036 0.000 0.982 17 E HN 0.305 nan 8.360 nan 0.000 0.424 18 K N 2.951 123.308 120.400 -0.072 0.000 2.258 18 K HA 0.242 4.562 4.320 0.000 0.000 0.284 18 K C -1.245 175.300 176.600 -0.091 0.000 1.051 18 K CA -0.527 55.705 56.287 -0.092 0.000 0.923 18 K CB 0.918 33.372 32.500 -0.077 0.000 1.046 18 K HN 0.223 nan 8.250 nan 0.000 0.474 19 V N 3.307 123.147 119.914 -0.123 0.000 2.513 19 V HA 0.390 4.510 4.120 0.000 0.000 0.299 19 V C -0.448 175.568 176.094 -0.129 0.000 1.035 19 V CA -0.700 61.529 62.300 -0.117 0.000 0.889 19 V CB 1.950 33.691 31.823 -0.138 0.000 0.988 19 V HN 0.859 nan 8.190 nan 0.000 0.440 20 T N 5.654 120.149 114.554 -0.098 0.000 2.928 20 T HA 0.616 4.966 4.350 0.000 0.000 0.296 20 T C -0.877 173.783 174.700 -0.067 0.000 1.000 20 T CA -0.287 61.757 62.100 -0.094 0.000 0.989 20 T CB 1.097 69.928 68.868 -0.061 0.000 1.005 20 T HN 0.292 nan 8.240 nan 0.000 0.442 21 I N 3.508 124.024 120.570 -0.090 0.000 2.603 21 I HA 0.592 4.762 4.170 0.000 0.000 0.300 21 I C 0.776 176.951 176.117 0.096 0.000 1.017 21 I CA -0.855 60.444 61.300 -0.000 0.000 1.098 21 I CB 1.771 39.759 38.000 -0.019 0.000 1.279 21 I HN 0.750 nan 8.210 nan 0.000 0.437 22 T N 0.771 115.447 114.554 0.204 0.000 2.930 22 T HA 0.653 5.003 4.350 0.000 0.000 0.290 22 T C -0.681 174.236 174.700 0.362 0.000 1.052 22 T CA -0.764 61.502 62.100 0.276 0.000 1.017 22 T CB 1.971 70.936 68.868 0.161 0.000 1.137 22 T HN 0.760 nan 8.240 nan 0.000 0.511 23 c N 3.068 121.883 118.600 0.359 0.000 2.620 23 c HA 0.737 5.307 4.570 0.000 0.000 0.356 23 c C -0.276 173.937 174.090 0.205 0.000 1.082 23 c CA -0.332 56.141 56.329 0.239 0.000 1.293 23 c CB -0.251 42.324 42.510 0.108 0.000 1.836 23 c HN 1.146 nan 8.230 nan 0.000 0.453 24 S N 4.499 120.285 115.700 0.144 0.000 2.489 24 S HA 0.865 5.335 4.470 0.000 0.000 0.291 24 S C -0.202 174.456 174.600 0.097 0.000 1.151 24 S CA -0.333 57.941 58.200 0.124 0.000 1.082 24 S CB 1.775 65.029 63.200 0.090 0.000 1.019 24 S HN 1.577 nan 8.310 nan 0.000 0.492 25 A N 1.959 124.840 122.820 0.101 0.000 2.317 25 A HA 0.632 4.952 4.320 0.000 0.000 0.327 25 A C 1.248 178.865 177.584 0.056 0.000 1.178 25 A CA -0.434 51.646 52.037 0.071 0.000 0.817 25 A CB 0.512 19.560 19.000 0.079 0.000 1.189 25 A HN 1.070 nan 8.150 nan 0.000 0.489 26 T N -0.351 114.229 114.554 0.043 0.000 2.881 26 T HA 0.026 4.376 4.350 0.000 0.000 0.270 26 T C 0.930 175.650 174.700 0.033 0.000 1.068 26 T CA 1.723 63.845 62.100 0.036 0.000 1.131 26 T CB -0.228 68.660 68.868 0.033 0.000 0.871 26 T HN 0.478 nan 8.240 nan 0.000 0.479 30 V N -0.126 119.833 119.914 0.074 0.000 2.815 30 V HA 0.629 4.749 4.120 0.000 0.000 0.314 30 V C 0.706 176.822 176.094 0.036 0.000 1.064 30 V CA -1.031 61.284 62.300 0.025 0.000 0.952 30 V CB 2.000 33.797 31.823 -0.043 0.000 1.020 30 V HN 0.614 nan 8.190 nan 0.000 0.439 31 N N 1.069 119.737 118.700 -0.054 0.000 2.446 31 N HA 0.230 4.970 4.740 0.000 0.000 0.179 31 N C -1.098 174.139 175.510 -0.456 0.000 1.054 31 N CA 0.799 53.710 53.050 -0.231 0.000 0.905 31 N CB -0.004 38.312 38.487 -0.284 0.000 0.973 31 N HN 0.756 nan 8.380 nan 0.000 0.448 32 Y N -0.707 119.521 120.300 -0.121 0.000 2.558 32 Y HA 0.444 4.994 4.550 0.000 0.000 0.333 32 Y C -1.096 174.378 175.900 -0.711 0.000 1.125 32 Y CA -1.157 56.765 58.100 -0.298 0.000 1.039 32 Y CB 1.378 39.653 38.460 -0.309 0.000 1.331 32 Y HN -0.210 nan 8.280 nan 0.000 0.456 33 M N 3.133 122.302 119.600 -0.719 0.000 2.259 33 M HA 0.483 4.963 4.480 0.000 0.000 0.304 33 M C -1.655 174.235 176.300 -0.682 0.000 1.019 33 M CA -0.490 54.247 55.300 -0.938 0.000 0.922 33 M CB 0.935 32.705 32.600 -1.384 0.000 1.600 33 M HN 0.626 nan 8.290 nan 0.000 0.433 34 H N 2.310 121.186 119.070 -0.324 0.000 2.567 34 H HA 0.536 5.092 4.556 0.000 0.000 0.345 34 H C -1.438 173.709 175.328 -0.301 0.000 1.169 34 H CA -0.182 55.766 56.048 -0.167 0.000 1.227 34 H CB 1.034 30.728 29.762 -0.112 0.000 1.607 34 H HN 0.737 nan 8.280 nan 0.000 0.534 35 W N 0.780 122.096 121.300 0.028 0.000 2.936 35 W HA 0.478 5.138 4.660 0.000 0.000 0.338 35 W C -1.143 175.307 176.519 -0.114 0.000 1.121 35 W CA -0.497 56.927 57.345 0.132 0.000 1.209 35 W CB 1.213 30.794 29.460 0.202 0.000 1.420 35 W HN 0.285 nan 8.180 nan 0.000 0.516 36 F N 1.225 121.513 119.950 0.563 0.000 2.565 36 F HA 0.364 4.891 4.527 0.000 0.000 0.313 36 F C -0.062 175.837 175.800 0.166 0.000 1.091 36 F CA -1.228 56.999 58.000 0.378 0.000 0.915 36 F CB 2.170 41.349 39.000 0.299 0.000 1.208 36 F HN 0.152 nan 8.300 nan 0.000 0.453 37 Q N 3.115 122.955 119.800 0.067 0.000 2.325 37 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 37 Q C -1.368 174.441 176.000 -0.318 0.000 0.968 37 Q CA -0.616 54.846 55.803 -0.568 0.000 0.877 37 Q CB 1.721 29.705 28.738 -1.257 0.000 1.253 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 4.210 123.813 119.800 -0.329 0.000 2.320 38 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 38 Q C -1.430 174.453 176.000 -0.194 0.000 1.023 38 Q CA -0.493 55.222 55.803 -0.146 0.000 0.744 38 Q CB 1.426 30.194 28.738 0.049 0.000 1.246 38 Q HN 0.469 nan 8.270 nan 0.000 0.462 39 K N 4.249 124.552 120.400 -0.161 0.000 2.118 39 K HA 0.425 4.745 4.320 0.000 0.000 0.267 39 K C -2.288 174.274 176.600 -0.063 0.000 0.991 39 K CA -1.947 54.268 56.287 -0.120 0.000 0.916 39 K CB 1.067 33.501 32.500 -0.110 0.000 1.041 39 K HN 0.509 nan 8.250 nan 0.000 0.455 40 P HA -0.094 nan 4.420 nan 0.000 0.264 40 P C 0.450 177.740 177.300 -0.018 0.000 1.183 40 P CA 0.735 63.824 63.100 -0.019 0.000 0.763 40 P CB 0.624 32.322 31.700 -0.004 0.000 0.807 41 G N 2.003 110.796 108.800 -0.013 0.000 2.199 41 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 41 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 41 G C 0.270 175.160 174.900 -0.017 0.000 0.982 41 G CA 0.521 45.613 45.100 -0.013 0.000 0.632 41 G HN 0.926 nan 8.290 nan 0.000 0.529 42 T N -1.158 113.384 114.554 -0.021 0.000 2.940 42 T HA 0.748 5.098 4.350 0.000 0.000 0.288 42 T C 0.418 175.104 174.700 -0.023 0.000 1.045 42 T CA 0.381 62.470 62.100 -0.018 0.000 1.018 42 T CB 1.747 70.607 68.868 -0.013 0.000 1.151 42 T HN 1.407 nan 8.240 nan 0.000 0.529 43 S N 0.673 116.364 115.700 -0.015 0.000 2.580 43 S HA 0.466 4.936 4.470 0.000 0.000 0.274 43 S C -2.620 171.977 174.600 -0.006 0.000 1.329 43 S CA -1.022 57.164 58.200 -0.023 0.000 1.036 43 S CB -0.467 62.726 63.200 -0.011 0.000 0.919 43 S HN 0.618 nan 8.310 nan 0.000 0.515 44 P HA 0.203 nan 4.420 nan 0.000 0.268 44 P C -0.494 176.902 177.300 0.160 0.000 1.208 44 P CA -0.142 62.976 63.100 0.031 0.000 0.777 44 P CB 0.344 31.985 31.700 -0.098 0.000 0.875 45 K N 1.129 121.679 120.400 0.250 0.000 2.281 45 K HA 0.500 4.820 4.320 0.000 0.000 0.242 45 K C -0.747 176.130 176.600 0.462 0.000 0.971 45 K CA -1.171 55.314 56.287 0.329 0.000 0.834 45 K CB 1.231 33.921 32.500 0.316 0.000 1.181 45 K HN 0.216 nan 8.250 nan 0.000 0.435 46 L N 1.943 123.356 121.223 0.317 0.000 2.319 46 L HA 0.098 4.438 4.340 0.000 0.000 0.280 46 L C 0.041 177.029 176.870 0.198 0.000 1.099 46 L CA 0.603 55.477 54.840 0.057 0.000 0.828 46 L CB 0.182 42.261 42.059 0.035 0.000 1.150 46 L HN 0.740 nan 8.230 nan 0.000 0.442 47 W N 5.614 126.833 121.300 -0.135 0.000 3.063 47 W HA 0.350 5.010 4.660 0.000 0.000 0.246 47 W C -0.292 176.189 176.519 -0.063 0.000 1.145 47 W CA -0.126 57.168 57.345 -0.085 0.000 1.510 47 W CB 0.694 30.123 29.460 -0.050 0.000 0.904 47 W HN 0.287 nan 8.180 nan 0.000 0.679 48 I N 1.538 122.196 120.570 0.145 0.000 2.610 48 I HA 0.169 4.339 4.170 0.000 0.000 0.289 48 I C -1.295 174.923 176.117 0.169 0.000 1.163 48 I CA -1.081 60.276 61.300 0.096 0.000 1.044 48 I CB 1.940 40.051 38.000 0.185 0.000 1.251 48 I HN -0.194 nan 8.210 nan 0.000 0.424 49 Y N 2.399 122.744 120.300 0.076 0.000 2.485 49 Y HA 0.642 5.192 4.550 0.000 0.000 0.345 49 Y C 0.491 176.482 175.900 0.152 0.000 0.998 49 Y CA -1.608 56.580 58.100 0.146 0.000 1.059 49 Y CB 1.718 40.169 38.460 -0.015 0.000 1.234 49 Y HN 0.575 nan 8.280 nan 0.000 0.461 50 S N 2.171 118.087 115.700 0.360 0.000 3.706 50 S HA -0.267 4.204 4.470 0.000 0.000 0.363 50 S C 0.826 175.512 174.600 0.143 0.000 0.999 50 S CA 1.190 59.429 58.200 0.066 0.000 1.143 50 S CB -2.075 61.127 63.200 0.003 0.000 0.902 50 S HN 1.239 nan 8.310 nan 0.000 0.476 51 T N -1.137 113.488 114.554 0.118 0.000 12.655 51 T HA -0.346 4.004 4.350 0.000 0.000 0.417 51 T C 1.024 175.832 174.700 0.180 0.000 1.457 51 T CA 2.627 64.860 62.100 0.222 0.000 2.398 51 T CB -1.638 67.417 68.868 0.312 0.000 2.819 51 T HN 1.531 nan 8.240 nan 0.000 0.750 52 S N 0.537 116.274 115.700 0.062 0.000 2.819 52 S HA 0.330 4.800 4.470 0.000 0.000 0.249 52 S C -0.159 174.357 174.600 -0.141 0.000 1.030 52 S CA -0.653 57.541 58.200 -0.011 0.000 1.052 52 S CB 0.397 63.607 63.200 0.017 0.000 1.017 52 S HN 0.536 nan 8.310 nan 0.000 0.576 53 N N 2.490 120.993 118.700 -0.328 0.000 2.426 53 N HA 0.410 5.151 4.740 0.000 0.000 0.275 53 N C -0.638 174.523 175.510 -0.582 0.000 1.019 53 N CA -0.320 52.369 53.050 -0.602 0.000 0.941 53 N CB 1.538 39.275 38.487 -1.251 0.000 1.123 53 N HN 0.350 nan 8.380 nan 0.000 0.486 54 L N 1.536 122.560 121.223 -0.331 0.000 2.426 54 L HA 0.320 4.660 4.340 0.000 0.000 0.271 54 L C 1.243 178.026 176.870 -0.145 0.000 1.169 54 L CA -0.460 54.231 54.840 -0.247 0.000 0.836 54 L CB 0.389 42.326 42.059 -0.203 0.000 1.112 54 L HN 0.438 nan 8.230 nan 0.000 0.465 55 A N 2.215 124.945 122.820 -0.150 0.000 2.249 55 A HA 0.285 4.606 4.320 0.000 0.000 0.281 55 A C 0.389 177.904 177.584 -0.116 0.000 1.127 55 A CA -0.337 51.691 52.037 -0.016 0.000 0.833 55 A CB 0.573 19.538 19.000 -0.057 0.000 1.140 55 A HN 0.663 nan 8.150 nan 0.000 0.502 56 S N -0.721 114.939 115.700 -0.066 0.000 2.575 56 S HA 0.330 4.800 4.470 0.000 0.000 0.295 56 S C 1.185 175.698 174.600 -0.145 0.000 1.267 56 S CA 1.042 59.197 58.200 -0.075 0.000 1.074 56 S CB -0.567 62.609 63.200 -0.039 0.000 0.829 56 S HN 2.377 nan 8.310 nan 0.000 0.497 57 A N 3.025 125.768 122.820 -0.128 0.000 3.153 57 A HA -0.159 4.161 4.320 0.000 0.000 0.265 57 A C 0.484 177.921 177.584 -0.246 0.000 1.212 57 A CA 1.033 52.989 52.037 -0.136 0.000 1.018 57 A CB -2.550 16.403 19.000 -0.078 0.000 1.130 57 A HN 0.977 nan 8.150 nan 0.000 0.873 58 V N 1.133 120.793 119.914 -0.423 0.000 2.555 58 V HA 0.364 4.484 4.120 0.000 0.000 0.286 58 V C -1.412 174.547 176.094 -0.225 0.000 1.044 58 V CA -0.741 61.175 62.300 -0.640 0.000 1.026 58 V CB 0.573 31.724 31.823 -1.119 0.000 0.981 58 V HN 0.403 nan 8.190 nan 0.000 0.480 59 P HA 0.135 nan 4.420 nan 0.000 0.269 59 P C 0.625 178.012 177.300 0.146 0.000 1.209 59 P CA -0.015 63.164 63.100 0.132 0.000 0.776 59 P CB 0.683 32.535 31.700 0.253 0.000 0.876 60 A N 3.995 126.851 122.820 0.059 0.000 2.024 60 A HA -0.234 4.086 4.320 0.000 0.000 0.220 60 A C 1.928 179.526 177.584 0.024 0.000 1.164 60 A CA 1.575 53.630 52.037 0.029 0.000 0.643 60 A CB -0.931 18.069 19.000 0.001 0.000 0.806 60 A HN 0.700 nan 8.150 nan 0.000 0.451 61 R N -1.927 118.569 120.500 -0.007 0.000 2.249 61 R HA -0.042 4.298 4.340 0.000 0.000 0.230 61 R C -0.248 175.931 176.300 -0.201 0.000 1.121 61 R CA 0.679 56.702 56.100 -0.128 0.000 0.997 61 R CB -0.624 29.550 30.300 -0.211 0.000 0.867 61 R HN 0.356 nan 8.270 nan 0.000 0.465 62 F N 1.316 121.247 119.950 -0.032 0.000 2.378 62 F HA 0.378 4.905 4.527 0.000 0.000 0.325 62 F C 0.573 176.322 175.800 -0.084 0.000 1.097 62 F CA 0.047 58.022 58.000 -0.042 0.000 1.079 62 F CB 1.679 40.681 39.000 0.004 0.000 1.240 62 F HN 0.157 nan 8.300 nan 0.000 0.519 63 S N 0.065 115.833 115.700 0.112 0.000 2.586 63 S HA 0.736 5.206 4.470 0.000 0.000 0.277 63 S C -1.009 173.553 174.600 -0.064 0.000 1.131 63 S CA -0.761 57.440 58.200 0.002 0.000 0.848 63 S CB 1.113 64.300 63.200 -0.022 0.000 1.091 63 S HN 1.061 nan 8.310 nan 0.000 0.453 64 G N 0.256 109.023 108.800 -0.054 0.000 2.574 64 G HA2 0.878 4.838 3.960 0.000 0.000 0.299 64 G HA3 0.878 4.838 3.960 0.000 0.000 0.299 64 G C -0.653 174.285 174.900 0.063 0.000 1.298 64 G CA -0.292 44.779 45.100 -0.049 0.000 0.952 64 G HN 1.900 nan 8.290 nan 0.000 0.477 65 S N -1.343 114.444 115.700 0.146 0.000 2.661 65 S HA 0.953 5.423 4.470 0.000 0.000 0.268 65 S C 0.019 174.728 174.600 0.181 0.000 1.162 65 S CA 0.267 58.551 58.200 0.139 0.000 0.817 65 S CB 1.438 64.663 63.200 0.042 0.000 1.141 65 S HN 2.694 nan 8.310 nan 0.000 0.477 66 G N -0.150 108.638 108.800 -0.019 0.000 2.343 66 G HA2 0.500 4.461 3.960 0.000 0.000 0.562 66 G HA3 0.500 4.461 3.960 0.000 0.000 0.562 66 G C -0.440 174.081 174.900 -0.633 0.000 1.269 66 G CA 0.287 45.160 45.100 -0.377 0.000 1.011 66 G HN 2.686 nan 8.290 nan 0.000 0.498 67 S N -2.493 112.514 115.700 -1.155 0.000 2.701 67 S HA 0.736 5.206 4.470 0.000 0.000 0.267 67 S C 1.442 175.761 174.600 -0.467 0.000 1.034 67 S CA 0.713 58.509 58.200 -0.674 0.000 0.867 67 S CB 0.745 63.789 63.200 -0.260 0.000 1.123 67 S HN 3.239 nan 8.310 nan 0.000 0.470 68 G N 1.482 110.197 108.800 -0.141 0.000 2.677 68 G HA2 -0.320 3.640 3.960 0.000 0.000 0.321 68 G HA3 -0.320 3.640 3.960 0.000 0.000 0.321 68 G C 0.864 175.783 174.900 0.033 0.000 1.181 68 G CA 1.890 46.959 45.100 -0.052 0.000 0.965 68 G HN 2.431 nan 8.290 nan 0.000 0.548 69 T N -3.039 111.511 114.554 -0.008 0.000 3.145 69 T HA 0.640 4.990 4.350 0.000 0.000 0.281 69 T C 0.299 175.041 174.700 0.070 0.000 1.003 69 T CA 1.175 63.320 62.100 0.074 0.000 0.901 69 T CB 0.665 69.560 68.868 0.045 0.000 1.112 69 T HN 1.339 nan 8.240 nan 0.000 0.535 70 S N 0.508 116.152 115.700 -0.093 0.000 2.647 70 S HA 0.745 5.215 4.470 0.000 0.000 0.300 70 S C -1.871 172.587 174.600 -0.237 0.000 1.129 70 S CA -0.560 57.602 58.200 -0.065 0.000 1.029 70 S CB 0.731 63.884 63.200 -0.078 0.000 1.007 70 S HN 0.392 nan 8.310 nan 0.000 0.484 71 Y N 1.264 121.642 120.300 0.130 0.000 2.588 71 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 71 Y C 0.090 176.197 175.900 0.346 0.000 1.065 71 Y CA -0.657 57.579 58.100 0.227 0.000 1.038 71 Y CB 2.368 40.984 38.460 0.259 0.000 1.297 71 Y HN 0.697 nan 8.280 nan 0.000 0.467 72 S N 1.336 117.344 115.700 0.513 0.000 2.537 72 S HA 0.687 5.157 4.470 0.000 0.000 0.270 72 S C -2.003 172.502 174.600 -0.159 0.000 1.142 72 S CA -0.890 57.453 58.200 0.238 0.000 0.870 72 S CB 1.650 64.905 63.200 0.092 0.000 1.112 72 S HN 0.809 nan 8.310 nan 0.000 0.466 73 L N 1.757 122.598 121.223 -0.637 0.000 2.322 73 L HA 0.809 5.149 4.340 0.000 0.000 0.281 73 L C -1.129 175.512 176.870 -0.381 0.000 1.014 73 L CA -0.009 54.341 54.840 -0.816 0.000 0.815 73 L CB 1.881 43.099 42.059 -1.402 0.000 1.247 73 L HN 0.921 nan 8.230 nan 0.000 0.421 74 T N 5.850 120.266 114.554 -0.230 0.000 2.861 74 T HA 0.547 4.897 4.350 0.000 0.000 0.287 74 T C -0.452 174.141 174.700 -0.178 0.000 1.003 74 T CA -0.269 61.729 62.100 -0.170 0.000 0.977 74 T CB 1.428 70.222 68.868 -0.123 0.000 0.996 74 T HN 0.395 nan 8.240 nan 0.000 0.448 75 I N 2.951 123.365 120.570 -0.260 0.000 2.355 75 I HA 0.193 4.363 4.170 0.000 0.000 0.288 75 I C 1.676 177.621 176.117 -0.288 0.000 0.999 75 I CA -0.557 60.480 61.300 -0.439 0.000 1.163 75 I CB 1.820 39.501 38.000 -0.532 0.000 1.316 75 I HN 0.797 nan 8.210 nan 0.000 0.454 76 S N 6.339 121.887 115.700 -0.253 0.000 2.351 76 S HA -0.080 4.390 4.470 0.000 0.000 0.220 76 S C 0.982 175.491 174.600 -0.151 0.000 1.035 76 S CA 0.827 58.930 58.200 -0.163 0.000 1.031 76 S CB -0.067 63.056 63.200 -0.128 0.000 0.928 76 S HN 0.663 nan 8.310 nan 0.000 0.433 77 R N 0.460 120.856 120.500 -0.174 0.000 2.467 77 R HA 0.420 4.760 4.340 0.000 0.000 0.299 77 R C -1.168 175.041 176.300 -0.151 0.000 1.120 77 R CA -0.502 55.519 56.100 -0.132 0.000 0.940 77 R CB 1.201 31.445 30.300 -0.093 0.000 1.161 77 R HN 0.319 nan 8.270 nan 0.000 0.506 78 M N 2.576 122.093 119.600 -0.139 0.000 2.274 78 M HA -0.075 4.405 4.480 0.000 0.000 0.377 78 M C -0.249 176.011 176.300 -0.067 0.000 1.428 78 M CA 1.200 56.430 55.300 -0.116 0.000 0.907 78 M CB 0.239 32.794 32.600 -0.075 0.000 1.974 78 M HN 0.371 nan 8.290 nan 0.000 0.479 79 E N 3.411 123.588 120.200 -0.038 0.000 2.249 79 E HA 0.493 4.844 4.350 0.000 0.000 0.263 79 E C 0.393 177.010 176.600 0.029 0.000 0.950 79 E CA 0.171 56.575 56.400 0.006 0.000 0.827 79 E CB 1.491 31.217 29.700 0.044 0.000 1.220 79 E HN 0.789 nan 8.360 nan 0.000 0.411 80 A N 1.457 124.290 122.820 0.022 0.000 1.972 80 A HA -0.188 4.132 4.320 0.000 0.000 0.219 80 A C 1.589 179.196 177.584 0.040 0.000 1.169 80 A CA 1.671 53.717 52.037 0.015 0.000 0.635 80 A CB -0.418 18.577 19.000 -0.008 0.000 0.810 80 A HN 0.637 nan 8.150 nan 0.000 0.446 81 E N -0.126 120.117 120.200 0.072 0.000 2.358 81 E HA -0.149 4.201 4.350 0.000 0.000 0.195 81 E C 0.051 176.731 176.600 0.133 0.000 1.010 81 E CA 0.996 57.452 56.400 0.093 0.000 0.856 81 E CB -0.414 29.360 29.700 0.123 0.000 0.795 81 E HN 0.488 nan 8.360 nan 0.000 0.504 82 D N 1.860 122.375 120.400 0.191 0.000 2.378 82 D HA 0.067 4.707 4.640 0.000 0.000 0.227 82 D C 0.384 176.824 176.300 0.234 0.000 1.012 82 D CA 0.530 54.712 54.000 0.303 0.000 0.905 82 D CB -0.007 41.008 40.800 0.358 0.000 0.895 82 D HN 0.248 nan 8.370 nan 0.000 0.532 83 A N 0.589 123.483 122.820 0.123 0.000 2.492 83 A HA 0.508 4.828 4.320 0.000 0.000 0.254 83 A C 0.549 178.155 177.584 0.037 0.000 1.091 83 A CA 0.526 52.620 52.037 0.096 0.000 0.768 83 A CB 0.160 19.188 19.000 0.046 0.000 1.028 83 A HN 0.247 nan 8.150 nan 0.000 0.498 84 A N 1.997 124.844 122.820 0.045 0.000 2.332 84 A HA 0.629 4.949 4.320 0.000 0.000 0.293 84 A C -0.326 177.168 177.584 -0.151 0.000 1.014 84 A CA -0.199 51.759 52.037 -0.133 0.000 0.566 84 A CB -0.156 18.624 19.000 -0.367 0.000 1.483 84 A HN 1.077 nan 8.150 nan 0.000 0.603 85 T N 0.936 115.304 114.554 -0.311 0.000 2.794 85 T HA 0.649 4.999 4.350 0.000 0.000 0.280 85 T C -1.347 173.021 174.700 -0.554 0.000 0.987 85 T CA 0.236 62.158 62.100 -0.296 0.000 0.993 85 T CB 0.422 69.118 68.868 -0.286 0.000 0.939 85 T HN 0.377 nan 8.240 nan 0.000 0.449 86 Y N 1.540 121.717 120.300 -0.206 0.000 2.387 86 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 86 Y C -0.565 175.292 175.900 -0.071 0.000 1.067 86 Y CA -1.016 57.069 58.100 -0.025 0.000 1.114 86 Y CB 1.141 39.678 38.460 0.127 0.000 1.208 86 Y HN 0.563 nan 8.280 nan 0.000 0.458 87 Y N 1.740 122.293 120.300 0.421 0.000 2.338 87 Y HA 0.456 5.006 4.550 0.000 0.000 0.333 87 Y C 0.046 176.173 175.900 0.378 0.000 0.968 87 Y CA -1.528 56.777 58.100 0.341 0.000 1.123 87 Y CB 1.138 39.706 38.460 0.180 0.000 1.165 87 Y HN 0.772 nan 8.280 nan 0.000 0.452 88 c N 2.051 120.756 118.600 0.175 0.000 2.422 88 c HA 0.810 5.380 4.570 0.000 0.000 0.364 88 c C -0.333 173.767 174.090 0.017 0.000 1.251 88 c CA -0.576 55.499 56.329 -0.423 0.000 2.441 88 c CB 1.130 43.005 42.510 -1.058 0.000 2.393 88 c HN 0.892 nan 8.230 nan 0.000 0.606 89 Q N 0.973 120.694 119.800 -0.132 0.000 2.353 89 Q HA 0.488 4.828 4.340 0.000 0.000 0.275 89 Q C -1.842 174.020 176.000 -0.230 0.000 1.029 89 Q CA -0.135 55.582 55.803 -0.144 0.000 0.848 89 Q CB 2.192 30.904 28.738 -0.044 0.000 1.390 89 Q HN 0.949 nan 8.270 nan 0.000 0.401 90 Q N 2.207 121.843 119.800 -0.274 0.000 2.330 90 Q HA 0.512 4.852 4.340 0.000 0.000 0.269 90 Q C -0.978 174.833 176.000 -0.315 0.000 1.022 90 Q CA -0.481 55.168 55.803 -0.258 0.000 0.796 90 Q CB 1.838 30.451 28.738 -0.208 0.000 1.271 90 Q HN 0.591 nan 8.270 nan 0.000 0.450 91 R N 1.949 122.214 120.500 -0.391 0.000 2.700 91 R HA 0.255 4.595 4.340 0.000 0.000 0.399 91 R C 0.417 176.459 176.300 -0.429 0.000 1.115 91 R CA 0.023 55.573 56.100 -0.917 0.000 1.058 91 R CB 0.662 30.162 30.300 -1.332 0.000 1.389 91 R HN 0.780 nan 8.270 nan 0.000 0.582 92 S N -0.210 115.376 115.700 -0.190 0.000 2.406 92 S HA 0.069 4.539 4.470 0.000 0.000 0.224 92 S C 0.634 175.208 174.600 -0.043 0.000 1.030 92 S CA 0.906 59.064 58.200 -0.071 0.000 0.958 92 S CB 0.463 63.637 63.200 -0.044 0.000 0.811 92 S HN 0.192 nan 8.310 nan 0.000 0.489 93 T N 0.687 115.220 114.554 -0.035 0.000 2.912 93 T HA 0.449 4.799 4.350 0.000 0.000 0.299 93 T C -1.578 173.136 174.700 0.022 0.000 1.052 93 T CA -0.451 61.654 62.100 0.008 0.000 0.996 93 T CB 1.080 69.973 68.868 0.042 0.000 1.070 93 T HN 0.130 nan 8.240 nan 0.000 0.465 94 Y N 3.715 124.092 120.300 0.130 0.000 2.425 94 Y HA 0.337 4.887 4.550 0.000 0.000 0.331 94 Y C -1.271 174.643 175.900 0.024 0.000 1.157 94 Y CA -1.189 56.938 58.100 0.045 0.000 1.372 94 Y CB 0.583 39.018 38.460 -0.042 0.000 1.253 94 Y HN 0.378 nan 8.280 nan 0.000 0.536 95 P HA 0.191 nan 4.420 nan 0.000 0.282 95 P C -0.783 176.601 177.300 0.140 0.000 1.259 95 P CA -0.380 62.799 63.100 0.131 0.000 0.826 95 P CB 0.962 32.703 31.700 0.068 0.000 1.064 96 F N 0.596 120.492 119.950 -0.089 0.000 2.553 96 F HA 0.167 4.695 4.527 0.000 0.000 0.356 96 F C 1.384 177.057 175.800 -0.211 0.000 1.142 96 F CA 0.157 58.032 58.000 -0.209 0.000 1.322 96 F CB 0.715 39.565 39.000 -0.250 0.000 1.126 96 F HN 0.320 nan 8.300 nan 0.000 0.599 97 T N -0.249 114.247 114.554 -0.097 0.000 2.903 97 T HA 0.617 4.967 4.350 0.000 0.000 0.299 97 T C -0.998 173.525 174.700 -0.294 0.000 1.093 97 T CA -0.861 61.163 62.100 -0.126 0.000 1.002 97 T CB 1.914 70.769 68.868 -0.022 0.000 1.127 97 T HN 0.296 nan 8.240 nan 0.000 0.488 98 F N -0.134 119.808 119.950 -0.014 0.000 2.541 98 F HA 0.746 5.273 4.527 0.000 0.000 0.331 98 F C 1.239 177.055 175.800 0.027 0.000 1.057 98 F CA -0.613 57.373 58.000 -0.023 0.000 0.975 98 F CB 1.774 40.708 39.000 -0.111 0.000 1.246 98 F HN 0.998 nan 8.300 nan 0.000 0.484 99 G N -0.336 108.649 108.800 0.308 0.000 2.537 99 G HA2 0.400 4.360 3.960 0.000 0.000 0.297 99 G HA3 0.400 4.360 3.960 0.000 0.000 0.297 99 G C 0.885 175.954 174.900 0.282 0.000 1.310 99 G CA -0.304 44.926 45.100 0.218 0.000 1.027 99 G HN 0.882 nan 8.290 nan 0.000 0.505 100 G N -1.518 107.402 108.800 0.201 0.000 2.598 100 G HA2 0.443 4.403 3.960 0.000 0.000 0.215 100 G HA3 0.443 4.403 3.960 0.000 0.000 0.215 100 G C 1.027 176.036 174.900 0.183 0.000 1.131 100 G CA 1.028 46.240 45.100 0.187 0.000 0.785 100 G HN 1.984 nan 8.290 nan 0.000 0.539 101 G N -1.650 107.225 108.800 0.124 0.000 2.722 101 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 101 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 101 G C -0.489 174.356 174.900 -0.092 0.000 1.282 101 G CA -0.268 44.698 45.100 -0.223 0.000 0.817 101 G HN 0.591 nan 8.290 nan 0.000 0.605 102 T N 2.310 116.815 114.554 -0.083 0.000 2.809 102 T HA 0.474 4.824 4.350 0.000 0.000 0.284 102 T C 0.303 175.018 174.700 0.024 0.000 0.992 102 T CA -0.574 61.544 62.100 0.031 0.000 0.957 102 T CB 1.411 70.354 68.868 0.126 0.000 0.942 102 T HN 0.651 nan 8.240 nan 0.000 0.439 103 K N 3.844 124.255 120.400 0.019 0.000 2.273 103 K HA 0.343 4.663 4.320 0.000 0.000 0.287 103 K C -0.673 175.977 176.600 0.084 0.000 1.089 103 K CA -0.688 55.619 56.287 0.033 0.000 0.909 103 K CB 0.264 32.779 32.500 0.025 0.000 1.123 103 K HN 0.336 nan 8.250 nan 0.000 0.473 104 L N 4.550 125.855 121.223 0.138 0.000 2.260 104 L HA 0.237 4.577 4.340 0.000 0.000 0.289 104 L C -0.153 176.795 176.870 0.130 0.000 1.057 104 L CA 0.263 55.189 54.840 0.142 0.000 0.811 104 L CB 0.965 43.143 42.059 0.199 0.000 1.184 104 L HN 0.627 nan 8.230 nan 0.000 0.429 105 E N 3.855 124.129 120.200 0.123 0.000 2.250 105 E HA 0.393 4.743 4.350 0.000 0.000 0.265 105 E C -1.572 175.109 176.600 0.135 0.000 1.033 105 E CA -0.912 55.580 56.400 0.152 0.000 0.888 105 E CB 1.725 31.552 29.700 0.211 0.000 1.151 105 E HN 0.587 nan 8.360 nan 0.000 0.412 106 L N 1.758 123.065 121.223 0.139 0.000 2.334 106 L HA 0.458 4.798 4.340 0.000 0.000 0.273 106 L C -0.771 176.166 176.870 0.111 0.000 1.013 106 L CA -0.366 54.525 54.840 0.085 0.000 0.816 106 L CB 1.433 43.507 42.059 0.025 0.000 1.278 106 L HN 0.442 nan 8.230 nan 0.000 0.431 107 K N 3.179 123.602 120.400 0.038 0.000 2.109 107 K HA 0.797 5.117 4.320 0.000 0.000 0.243 107 K C -0.876 175.538 176.600 -0.310 0.000 1.006 107 K CA -0.750 55.515 56.287 -0.037 0.000 0.917 107 K CB 1.544 34.072 32.500 0.046 0.000 1.081 107 K HN 0.798 nan 8.250 nan 0.000 0.468 108 R N -1.542 118.608 120.500 -0.584 0.000 2.832 108 R HA 0.442 4.782 4.340 0.000 0.000 0.283 108 R C -1.661 174.416 176.300 -0.372 0.000 0.998 108 R CA -1.015 54.809 56.100 -0.460 0.000 0.843 108 R CB 0.229 30.247 30.300 -0.470 0.000 1.332 108 R HN 0.562 nan 8.270 nan 0.000 0.490 109 A N 1.013 123.728 122.820 -0.175 0.000 2.498 109 A HA 0.224 4.545 4.320 0.000 0.000 0.239 109 A C -0.556 177.064 177.584 0.060 0.000 1.068 109 A CA 0.182 52.198 52.037 -0.035 0.000 0.766 109 A CB -0.252 18.741 19.000 -0.011 0.000 1.003 109 A HN 0.597 nan 8.150 nan 0.000 0.497 110 D N 0.435 120.930 120.400 0.159 0.000 2.506 110 D HA 0.390 5.030 4.640 0.000 0.000 0.234 110 D C 0.146 176.599 176.300 0.255 0.000 1.143 110 D CA 1.865 56.028 54.000 0.272 0.000 0.871 110 D CB 0.550 41.467 40.800 0.194 0.000 1.190 110 D HN 0.765 nan 8.370 nan 0.000 0.459 111 A N 1.692 124.732 122.820 0.367 0.000 2.411 111 A HA 0.659 4.979 4.320 0.000 0.000 0.285 111 A C -0.274 177.502 177.584 0.321 0.000 1.129 111 A CA -0.683 51.531 52.037 0.294 0.000 0.736 111 A CB 1.076 20.237 19.000 0.268 0.000 1.186 111 A HN 0.582 nan 8.150 nan 0.000 0.445 112 A N 4.443 127.398 122.820 0.226 0.000 2.462 112 A HA 0.615 4.935 4.320 0.000 0.000 0.243 112 A C -2.131 175.518 177.584 0.108 0.000 1.076 112 A CA -1.027 51.110 52.037 0.165 0.000 0.773 112 A CB -0.339 18.737 19.000 0.126 0.000 1.010 112 A HN 0.592 nan 8.150 nan 0.000 0.493 113 P HA 0.117 nan 4.420 nan 0.000 0.276 113 P C -0.444 176.909 177.300 0.087 0.000 1.253 113 P CA 0.155 63.312 63.100 0.095 0.000 0.766 113 P CB 0.456 32.090 31.700 -0.110 0.000 0.845 114 T N 3.650 118.278 114.554 0.123 0.000 2.727 114 T HA 0.212 4.563 4.350 0.000 0.000 0.295 114 T C 0.570 175.338 174.700 0.113 0.000 0.915 114 T CA -0.123 62.034 62.100 0.096 0.000 1.066 114 T CB 0.025 68.947 68.868 0.091 0.000 0.891 114 T HN 0.120 nan 8.240 nan 0.000 0.516 115 V N 3.488 123.446 119.914 0.074 0.000 2.716 115 V HA 0.665 4.785 4.120 0.000 0.000 0.304 115 V C 0.261 176.390 176.094 0.058 0.000 1.053 115 V CA -0.639 61.703 62.300 0.069 0.000 0.984 115 V CB 1.824 33.648 31.823 0.003 0.000 1.021 115 V HN 0.919 nan 8.190 nan 0.000 0.467 116 S N 3.242 118.985 115.700 0.072 0.000 2.533 116 S HA 0.663 5.133 4.470 0.000 0.000 0.271 116 S C -0.851 173.647 174.600 -0.171 0.000 1.143 116 S CA -0.398 57.772 58.200 -0.049 0.000 0.891 116 S CB 1.907 65.184 63.200 0.129 0.000 1.105 116 S HN 0.699 nan 8.310 nan 0.000 0.468 117 I N 2.263 122.583 120.570 -0.416 0.000 2.740 117 I HA 0.770 4.940 4.170 0.000 0.000 0.303 117 I C -1.993 173.743 176.117 -0.635 0.000 1.044 117 I CA -1.110 60.035 61.300 -0.259 0.000 1.064 117 I CB 1.307 39.318 38.000 0.019 0.000 1.249 117 I HN 0.638 nan 8.210 nan 0.000 0.433 118 F N 5.544 125.486 119.950 -0.013 0.000 2.581 118 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 118 F C -2.494 173.131 175.800 -0.291 0.000 1.113 118 F CA -1.975 55.933 58.000 -0.154 0.000 0.935 118 F CB 1.528 40.444 39.000 -0.140 0.000 1.232 118 F HN 0.208 nan 8.300 nan 0.000 0.445 119 P HA 0.381 nan 4.420 nan 0.000 0.278 119 P C -2.640 174.474 177.300 -0.311 0.000 1.266 119 P CA -1.563 61.135 63.100 -0.669 0.000 0.807 119 P CB 0.311 31.373 31.700 -1.063 0.000 1.094 120 P HA 0.046 nan 4.420 nan 0.000 0.270 120 P C -0.133 177.041 177.300 -0.210 0.000 1.227 120 P CA 0.082 62.994 63.100 -0.313 0.000 0.788 120 P CB 0.159 31.564 31.700 -0.491 0.000 0.926 121 S N -0.503 115.102 115.700 -0.158 0.000 2.632 121 S HA 0.178 4.648 4.470 0.000 0.000 0.271 121 S C 1.362 175.906 174.600 -0.094 0.000 1.260 121 S CA 0.163 58.300 58.200 -0.105 0.000 1.010 121 S CB 0.636 63.783 63.200 -0.087 0.000 0.965 121 S HN 0.447 nan 8.310 nan 0.000 0.534 122 S N 1.414 117.078 115.700 -0.060 0.000 2.400 122 S HA -0.187 4.284 4.470 0.000 0.000 0.232 122 S C 1.346 175.918 174.600 -0.047 0.000 1.025 122 S CA 1.356 59.531 58.200 -0.042 0.000 0.993 122 S CB -0.865 62.322 63.200 -0.022 0.000 0.808 122 S HN 0.800 nan 8.310 nan 0.000 0.478 123 E N 1.799 121.968 120.200 -0.050 0.000 2.033 123 E HA -0.205 4.145 4.350 0.000 0.000 0.199 123 E C 2.261 178.826 176.600 -0.059 0.000 1.011 123 E CA 1.724 58.095 56.400 -0.048 0.000 0.815 123 E CB -0.597 29.074 29.700 -0.048 0.000 0.755 123 E HN 0.779 nan 8.360 nan 0.000 0.451 124 Q N 0.286 120.038 119.800 -0.079 0.000 2.096 124 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 124 Q C 2.189 178.134 176.000 -0.091 0.000 0.982 124 Q CA 1.266 57.014 55.803 -0.092 0.000 0.850 124 Q CB -0.203 28.461 28.738 -0.123 0.000 0.901 124 Q HN 0.289 nan 8.270 nan 0.000 0.422 125 L N 0.523 121.687 121.223 -0.097 0.000 1.997 125 L HA -0.277 4.063 4.340 0.000 0.000 0.216 125 L C 2.772 179.615 176.870 -0.045 0.000 1.074 125 L CA 2.071 56.865 54.840 -0.077 0.000 0.763 125 L CB -1.322 40.705 42.059 -0.053 0.000 0.890 125 L HN 0.494 nan 8.230 nan 0.000 0.434 126 T N -4.390 110.142 114.554 -0.036 0.000 2.848 126 T HA -0.211 4.139 4.350 0.000 0.000 0.269 126 T C 1.697 176.380 174.700 -0.027 0.000 1.081 126 T CA 1.741 63.826 62.100 -0.025 0.000 1.125 126 T CB -0.440 68.414 68.868 -0.023 0.000 0.848 126 T HN 0.246 nan 8.240 nan 0.000 0.503 127 S N 0.222 115.900 115.700 -0.038 0.000 2.558 127 S HA 0.428 4.898 4.470 0.000 0.000 0.217 127 S C 1.715 176.294 174.600 -0.035 0.000 0.975 127 S CA 0.346 58.524 58.200 -0.037 0.000 0.912 127 S CB -0.200 62.973 63.200 -0.045 0.000 0.776 127 S HN 1.066 nan 8.310 nan 0.000 0.526 128 G N 0.903 109.682 108.800 -0.035 0.000 2.141 128 G HA2 -0.124 3.837 3.960 0.000 0.000 0.242 128 G HA3 -0.124 3.837 3.960 0.000 0.000 0.242 128 G C 0.131 175.006 174.900 -0.041 0.000 0.982 128 G CA -0.208 44.875 45.100 -0.028 0.000 0.662 128 G HN 0.836 nan 8.290 nan 0.000 0.527 129 G N -1.018 107.743 108.800 -0.066 0.000 2.524 129 G HA2 0.927 4.887 3.960 0.000 0.000 0.310 129 G HA3 0.927 4.887 3.960 0.000 0.000 0.310 129 G C -0.528 174.283 174.900 -0.147 0.000 1.279 129 G CA 0.070 45.117 45.100 -0.089 0.000 0.974 129 G HN 1.617 nan 8.290 nan 0.000 0.484 130 A N 0.724 123.429 122.820 -0.192 0.000 2.398 130 A HA 0.832 5.152 4.320 0.000 0.000 0.301 130 A C -0.396 176.995 177.584 -0.321 0.000 1.041 130 A CA -0.563 51.266 52.037 -0.348 0.000 0.711 130 A CB 1.784 20.448 19.000 -0.559 0.000 1.240 130 A HN 0.827 nan 8.150 nan 0.000 0.420 131 S N 0.771 116.273 115.700 -0.329 0.000 2.561 131 S HA 0.572 5.042 4.470 0.000 0.000 0.303 131 S C -0.613 173.828 174.600 -0.266 0.000 1.110 131 S CA -0.468 57.568 58.200 -0.273 0.000 1.034 131 S CB 1.571 64.651 63.200 -0.201 0.000 1.010 131 S HN 0.697 nan 8.310 nan 0.000 0.482 132 V N 3.794 123.552 119.914 -0.260 0.000 2.370 132 V HA 0.492 4.612 4.120 0.000 0.000 0.279 132 V C -0.200 175.899 176.094 0.008 0.000 1.029 132 V CA -0.670 61.578 62.300 -0.086 0.000 0.870 132 V CB 1.276 33.104 31.823 0.009 0.000 0.984 132 V HN 0.660 nan 8.190 nan 0.000 0.451 133 V N 3.803 123.780 119.914 0.104 0.000 2.483 133 V HA 0.496 4.616 4.120 0.000 0.000 0.295 133 V C -0.116 176.053 176.094 0.126 0.000 1.035 133 V CA -0.472 61.849 62.300 0.035 0.000 0.896 133 V CB 1.739 33.417 31.823 -0.240 0.000 0.986 133 V HN 1.017 nan 8.190 nan 0.000 0.447 134 c N 6.325 124.946 118.600 0.035 0.000 2.397 134 c HA 0.736 5.306 4.570 0.000 0.000 0.325 134 c C -0.965 173.077 174.090 -0.079 0.000 1.201 134 c CA -0.632 55.685 56.329 -0.020 0.000 1.377 134 c CB -0.157 42.327 42.510 -0.042 0.000 2.038 134 c HN 0.666 nan 8.230 nan 0.000 0.457 135 F N 5.980 126.062 119.950 0.219 0.000 2.420 135 F HA 0.661 5.188 4.527 0.000 0.000 0.342 135 F C -0.021 175.854 175.800 0.124 0.000 1.113 135 F CA -1.069 57.033 58.000 0.170 0.000 1.059 135 F CB 1.396 40.522 39.000 0.210 0.000 1.128 135 F HN 0.311 nan 8.300 nan 0.000 0.475 136 L N 4.131 125.562 121.223 0.346 0.000 2.408 136 L HA 0.358 4.698 4.340 0.000 0.000 0.257 136 L C -0.386 176.722 176.870 0.397 0.000 1.053 136 L CA -0.234 54.772 54.840 0.278 0.000 0.922 136 L CB 0.275 42.439 42.059 0.175 0.000 1.261 136 L HN 0.499 nan 8.230 nan 0.000 0.458 137 N N 1.817 120.685 118.700 0.280 0.000 2.509 137 N HA 0.315 5.055 4.740 0.000 0.000 0.287 137 N C -0.390 175.209 175.510 0.149 0.000 1.121 137 N CA -0.873 52.282 53.050 0.175 0.000 0.977 137 N CB 0.542 39.081 38.487 0.086 0.000 1.167 137 N HN 0.444 nan 8.380 nan 0.000 0.476 138 N N 0.517 119.219 118.700 0.005 0.000 2.667 138 N HA -0.208 4.532 4.740 0.000 0.000 0.263 138 N C -1.484 174.068 175.510 0.069 0.000 1.038 138 N CA 0.737 53.771 53.050 -0.027 0.000 0.749 138 N CB -1.412 37.082 38.487 0.011 0.000 0.892 138 N HN 0.418 nan 8.380 nan 0.000 0.546 139 F N -2.089 117.922 119.950 0.101 0.000 2.556 139 F HA 0.843 5.370 4.527 0.000 0.000 0.327 139 F C -0.291 175.689 175.800 0.301 0.000 1.059 139 F CA -1.466 56.584 58.000 0.083 0.000 0.953 139 F CB 1.413 40.274 39.000 -0.231 0.000 1.227 139 F HN 0.025 nan 8.300 nan 0.000 0.478 140 Y N 1.797 122.416 120.300 0.531 0.000 2.436 140 Y HA 0.512 5.063 4.550 0.000 0.000 0.327 140 Y C -3.043 173.171 175.900 0.524 0.000 1.138 140 Y CA -2.582 55.825 58.100 0.512 0.000 1.042 140 Y CB 2.319 40.956 38.460 0.295 0.000 1.302 140 Y HN 0.430 nan 8.280 nan 0.000 0.439 141 P HA 0.075 nan 4.420 nan 0.000 0.274 141 P C 0.489 177.816 177.300 0.045 0.000 1.260 141 P CA -0.229 62.562 63.100 -0.514 0.000 0.793 141 P CB 0.902 32.375 31.700 -0.378 0.000 1.048 142 K N 0.734 120.920 120.400 -0.356 0.000 2.001 142 K HA -0.154 4.166 4.320 0.000 0.000 0.214 142 K C -0.224 176.393 176.600 0.028 0.000 1.050 142 K CA 1.702 57.765 56.287 -0.373 0.000 0.934 142 K CB -1.120 31.007 32.500 -0.622 0.000 0.718 142 K HN 0.464 nan 8.250 nan 0.000 0.443 143 D N 1.261 121.612 120.400 -0.082 0.000 2.662 143 D HA -0.086 4.554 4.640 0.000 0.000 0.233 143 D C -0.028 176.286 176.300 0.023 0.000 1.129 143 D CA 0.766 54.731 54.000 -0.060 0.000 0.851 143 D CB 0.151 40.888 40.800 -0.105 0.000 1.152 143 D HN 0.208 nan 8.370 nan 0.000 0.507 144 I N 2.231 122.800 120.570 -0.002 0.000 2.787 144 I HA 0.176 4.346 4.170 0.000 0.000 0.294 144 I C -1.416 174.710 176.117 0.015 0.000 1.365 144 I CA -0.557 60.713 61.300 -0.050 0.000 1.029 144 I CB 2.156 39.980 38.000 -0.293 0.000 1.313 144 I HN 0.204 nan 8.210 nan 0.000 0.431 145 N N 6.236 124.933 118.700 -0.005 0.000 2.346 145 N HA 0.634 5.374 4.740 0.000 0.000 0.289 145 N C -1.949 173.565 175.510 0.007 0.000 1.027 145 N CA -0.349 52.720 53.050 0.031 0.000 0.864 145 N CB 2.195 40.690 38.487 0.014 0.000 1.370 145 N HN 0.367 nan 8.380 nan 0.000 0.481 146 V N 2.752 122.693 119.914 0.046 0.000 2.513 146 V HA 0.486 4.606 4.120 0.000 0.000 0.299 146 V C -0.263 175.831 176.094 -0.000 0.000 1.035 146 V CA -0.608 61.680 62.300 -0.020 0.000 0.889 146 V CB 1.737 33.556 31.823 -0.006 0.000 0.988 146 V HN 0.640 nan 8.190 nan 0.000 0.440 147 K N 2.933 123.274 120.400 -0.098 0.000 2.513 147 K HA 0.471 4.791 4.320 0.000 0.000 0.251 147 K C -2.079 174.447 176.600 -0.123 0.000 0.939 147 K CA -0.522 55.753 56.287 -0.020 0.000 0.793 147 K CB 1.622 34.118 32.500 -0.007 0.000 1.241 147 K HN 0.601 nan 8.250 nan 0.000 0.431 148 W N 3.939 125.260 121.300 0.035 0.000 2.349 148 W HA 0.418 5.078 4.660 0.000 0.000 0.309 148 W C -0.308 176.227 176.519 0.026 0.000 1.083 148 W CA -0.489 56.884 57.345 0.046 0.000 1.224 148 W CB 1.369 30.874 29.460 0.075 0.000 1.256 148 W HN 0.162 nan 8.180 nan 0.000 0.461 149 K N 5.177 125.694 120.400 0.195 0.000 2.450 149 K HA 0.498 4.818 4.320 0.000 0.000 0.257 149 K C -0.790 175.829 176.600 0.031 0.000 0.953 149 K CA -0.752 55.580 56.287 0.075 0.000 0.844 149 K CB 1.750 34.246 32.500 -0.005 0.000 1.103 149 K HN 0.390 nan 8.250 nan 0.000 0.429 150 I N 3.272 123.816 120.570 -0.042 0.000 2.359 150 I HA 0.089 4.259 4.170 0.000 0.000 0.284 150 I C -0.520 175.392 176.117 -0.341 0.000 1.018 150 I CA -0.454 60.700 61.300 -0.243 0.000 1.173 150 I CB 0.944 38.832 38.000 -0.187 0.000 1.326 150 I HN 0.633 nan 8.210 nan 0.000 0.462 151 D N 5.513 125.712 120.400 -0.335 0.000 2.723 151 D HA -0.184 4.456 4.640 0.000 0.000 0.236 151 D C 1.141 177.326 176.300 -0.192 0.000 1.138 151 D CA 1.543 55.381 54.000 -0.271 0.000 0.676 151 D CB -0.913 39.695 40.800 -0.320 0.000 1.069 151 D HN 1.106 nan 8.370 nan 0.000 0.430 152 G N -0.698 108.013 108.800 -0.148 0.000 2.498 152 G HA2 -0.343 3.617 3.960 0.000 0.000 0.229 152 G HA3 -0.343 3.617 3.960 0.000 0.000 0.229 152 G C 0.439 175.288 174.900 -0.085 0.000 1.156 152 G CA 0.711 45.749 45.100 -0.102 0.000 0.680 152 G HN 1.048 nan 8.290 nan 0.000 0.512 153 S N 1.426 117.060 115.700 -0.109 0.000 2.510 153 S HA 0.434 4.904 4.470 0.000 0.000 0.279 153 S C 0.374 174.949 174.600 -0.041 0.000 1.284 153 S CA 0.499 58.651 58.200 -0.079 0.000 1.059 153 S CB 0.922 64.056 63.200 -0.110 0.000 0.901 153 S HN 0.554 nan 8.310 nan 0.000 0.491 154 E N 2.471 122.670 120.200 -0.001 0.000 2.373 154 E HA 0.197 4.547 4.350 0.000 0.000 0.267 154 E C -0.179 176.464 176.600 0.072 0.000 1.032 154 E CA -0.456 55.973 56.400 0.048 0.000 0.889 154 E CB 0.530 30.259 29.700 0.048 0.000 0.984 154 E HN 0.512 nan 8.360 nan 0.000 0.425 155 R N 2.758 123.338 120.500 0.133 0.000 2.494 155 R HA 0.159 4.499 4.340 0.000 0.000 0.305 155 R C -0.246 176.135 176.300 0.134 0.000 0.959 155 R CA -0.180 55.996 56.100 0.127 0.000 0.864 155 R CB 1.441 31.829 30.300 0.148 0.000 1.159 155 R HN 0.579 nan 8.270 nan 0.000 0.446 156 Q N 1.736 121.590 119.800 0.090 0.000 2.619 156 Q HA 0.365 4.705 4.340 0.000 0.000 0.230 156 Q C -0.523 175.506 176.000 0.049 0.000 0.871 156 Q CA 0.443 56.297 55.803 0.085 0.000 0.934 156 Q CB 0.430 29.212 28.738 0.074 0.000 1.183 156 Q HN 0.675 nan 8.270 nan 0.000 0.631 157 N N 0.573 119.294 118.700 0.036 0.000 2.411 157 N HA 0.319 5.059 4.740 0.000 0.000 0.261 157 N C 0.453 175.954 175.510 -0.014 0.000 1.248 157 N CA 1.466 54.526 53.050 0.016 0.000 0.885 157 N CB 0.656 39.155 38.487 0.021 0.000 1.062 157 N HN 0.490 nan 8.380 nan 0.000 0.471 158 G N -0.232 108.549 108.800 -0.032 0.000 2.159 158 G HA2 -0.225 3.735 3.960 0.000 0.000 0.227 158 G HA3 -0.225 3.735 3.960 0.000 0.000 0.227 158 G C -0.328 174.493 174.900 -0.132 0.000 0.986 158 G CA -0.062 44.992 45.100 -0.077 0.000 0.651 158 G HN 0.491 nan 8.290 nan 0.000 0.523 159 V N 1.400 121.258 119.914 -0.094 0.000 2.427 159 V HA 0.782 4.902 4.120 0.000 0.000 0.286 159 V C 0.376 176.457 176.094 -0.023 0.000 1.034 159 V CA -0.508 61.731 62.300 -0.102 0.000 0.893 159 V CB 1.705 33.524 31.823 -0.006 0.000 0.982 159 V HN 0.308 nan 8.190 nan 0.000 0.452 160 L N 5.199 126.401 121.223 -0.034 0.000 2.436 160 L HA 0.615 4.955 4.340 0.000 0.000 0.268 160 L C -0.647 176.182 176.870 -0.069 0.000 0.974 160 L CA -0.525 54.299 54.840 -0.027 0.000 0.826 160 L CB 2.289 44.325 42.059 -0.038 0.000 1.291 160 L HN 0.573 nan 8.230 nan 0.000 0.406 161 N N 1.016 119.618 118.700 -0.162 0.000 2.362 161 N HA 0.568 5.308 4.740 0.000 0.000 0.299 161 N C -1.188 173.900 175.510 -0.703 0.000 1.170 161 N CA -0.560 52.224 53.050 -0.444 0.000 0.825 161 N CB 2.347 40.465 38.487 -0.614 0.000 1.299 161 N HN 0.414 nan 8.380 nan 0.000 0.502 162 S N 0.110 115.347 115.700 -0.772 0.000 2.547 162 S HA 0.630 5.100 4.470 0.000 0.000 0.281 162 S C -1.828 172.441 174.600 -0.552 0.000 1.118 162 S CA -0.726 57.168 58.200 -0.510 0.000 0.947 162 S CB 0.699 63.805 63.200 -0.156 0.000 1.053 162 S HN 0.401 nan 8.310 nan 0.000 0.482 163 W N 3.543 124.915 121.300 0.119 0.000 2.600 163 W HA 0.332 4.992 4.660 0.000 0.000 0.325 163 W C 0.481 177.065 176.519 0.109 0.000 1.034 163 W CA -0.769 56.656 57.345 0.132 0.000 1.226 163 W CB 1.432 30.965 29.460 0.122 0.000 1.379 163 W HN 0.776 nan 8.180 nan 0.000 0.466 164 T N -1.267 113.452 114.554 0.276 0.000 2.847 164 T HA 0.236 4.586 4.350 0.000 0.000 0.279 164 T C -0.121 174.719 174.700 0.234 0.000 0.984 164 T CA -0.441 61.767 62.100 0.179 0.000 0.988 164 T CB 1.918 70.833 68.868 0.080 0.000 1.040 164 T HN 0.197 nan 8.240 nan 0.000 0.528 165 D N 0.531 121.020 120.400 0.148 0.000 2.225 165 D HA 0.137 4.777 4.640 0.000 0.000 0.249 165 D C 0.218 176.521 176.300 0.006 0.000 1.052 165 D CA -0.241 53.850 54.000 0.152 0.000 0.909 165 D CB 1.290 42.142 40.800 0.088 0.000 1.186 165 D HN 0.703 nan 8.370 nan 0.000 0.431 166 Q N 1.818 121.551 119.800 -0.111 0.000 2.859 166 Q HA -0.168 4.172 4.340 0.000 0.000 0.364 166 Q C -0.121 175.702 176.000 -0.296 0.000 1.067 166 Q CA 0.668 56.122 55.803 -0.583 0.000 1.162 166 Q CB 0.345 28.832 28.738 -0.419 0.000 1.023 166 Q HN 0.343 nan 8.270 nan 0.000 0.415 167 D N 2.032 122.242 120.400 -0.317 0.000 2.458 167 D HA -0.063 4.577 4.640 0.000 0.000 0.243 167 D C 0.681 176.900 176.300 -0.134 0.000 1.146 167 D CA 0.617 54.511 54.000 -0.178 0.000 0.877 167 D CB 0.847 41.548 40.800 -0.165 0.000 1.176 167 D HN 0.742 nan 8.370 nan 0.000 0.461 168 S N 3.404 119.051 115.700 -0.089 0.000 2.522 168 S HA -0.093 4.377 4.470 0.000 0.000 0.227 168 S C 1.495 176.064 174.600 -0.051 0.000 0.986 168 S CA 0.391 58.554 58.200 -0.062 0.000 0.929 168 S CB 0.295 63.469 63.200 -0.044 0.000 0.769 168 S HN 0.522 nan 8.310 nan 0.000 0.529 169 K N 1.338 121.704 120.400 -0.056 0.000 2.202 169 K HA -0.014 4.306 4.320 0.000 0.000 0.201 169 K C 0.500 177.071 176.600 -0.048 0.000 1.051 169 K CA 1.467 57.728 56.287 -0.043 0.000 0.977 169 K CB 0.127 32.603 32.500 -0.039 0.000 0.792 169 K HN 0.568 nan 8.250 nan 0.000 0.469 170 D N -1.803 118.558 120.400 -0.066 0.000 2.556 170 D HA 0.083 4.723 4.640 0.000 0.000 0.237 170 D C -0.188 176.056 176.300 -0.093 0.000 1.296 170 D CA -0.048 53.912 54.000 -0.066 0.000 0.807 170 D CB 0.524 41.294 40.800 -0.050 0.000 1.084 170 D HN -0.038 nan 8.370 nan 0.000 0.510 171 S N -0.670 114.956 115.700 -0.123 0.000 3.380 171 S HA -0.201 4.269 4.470 0.000 0.000 0.300 171 S C 0.776 175.251 174.600 -0.208 0.000 1.255 171 S CA 1.344 59.445 58.200 -0.166 0.000 0.963 171 S CB -2.311 60.804 63.200 -0.142 0.000 1.106 171 S HN 0.876 nan 8.310 nan 0.000 0.629 172 T N -1.609 112.823 114.554 -0.204 0.000 2.867 172 T HA 0.738 5.088 4.350 0.000 0.000 0.286 172 T C -0.209 174.182 174.700 -0.515 0.000 1.022 172 T CA -0.519 61.478 62.100 -0.172 0.000 0.933 172 T CB 0.771 69.600 68.868 -0.066 0.000 1.280 172 T HN 0.176 nan 8.240 nan 0.000 0.566 173 Y N -1.222 118.863 120.300 -0.358 0.000 2.570 173 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 173 Y C 0.190 175.563 175.900 -0.878 0.000 1.014 173 Y CA -0.876 56.888 58.100 -0.560 0.000 1.063 173 Y CB 2.760 40.846 38.460 -0.622 0.000 1.272 173 Y HN 0.763 nan 8.280 nan 0.000 0.477 174 S N 2.355 117.878 115.700 -0.295 0.000 2.546 174 S HA 0.700 5.170 4.470 0.000 0.000 0.274 174 S C -1.411 173.292 174.600 0.172 0.000 1.121 174 S CA -0.852 57.287 58.200 -0.102 0.000 0.887 174 S CB 1.896 65.068 63.200 -0.046 0.000 1.094 174 S HN 0.648 nan 8.310 nan 0.000 0.474 175 M N 2.011 121.814 119.600 0.337 0.000 2.501 175 M HA 0.645 5.125 4.480 0.000 0.000 0.293 175 M C -1.537 174.895 176.300 0.220 0.000 1.192 175 M CA -0.330 55.115 55.300 0.241 0.000 0.886 175 M CB 2.115 34.919 32.600 0.339 0.000 1.710 175 M HN 0.603 nan 8.290 nan 0.000 0.457 176 S N 1.862 117.624 115.700 0.104 0.000 2.502 176 S HA 0.679 5.149 4.470 0.000 0.000 0.304 176 S C -1.447 173.178 174.600 0.042 0.000 1.097 176 S CA -0.439 57.899 58.200 0.229 0.000 1.045 176 S CB 1.769 65.167 63.200 0.329 0.000 1.019 176 S HN 0.726 nan 8.310 nan 0.000 0.481 177 S N 2.726 118.489 115.700 0.105 0.000 2.500 177 S HA 0.778 5.248 4.470 0.000 0.000 0.301 177 S C -1.154 173.598 174.600 0.255 0.000 1.092 177 S CA -0.377 57.938 58.200 0.192 0.000 1.030 177 S CB 1.319 64.720 63.200 0.335 0.000 1.031 177 S HN 0.756 nan 8.310 nan 0.000 0.483 178 T N 4.987 119.604 114.554 0.105 0.000 2.879 178 T HA 0.414 4.765 4.350 0.000 0.000 0.290 178 T C -1.250 173.254 174.700 -0.327 0.000 0.993 178 T CA -0.548 61.502 62.100 -0.084 0.000 0.975 178 T CB 1.221 70.032 68.868 -0.094 0.000 0.981 178 T HN 0.551 nan 8.240 nan 0.000 0.439 179 L N 4.012 124.838 121.223 -0.663 0.000 2.295 179 L HA 0.503 4.843 4.340 0.000 0.000 0.281 179 L C -0.771 175.840 176.870 -0.433 0.000 1.018 179 L CA -0.312 54.072 54.840 -0.760 0.000 0.841 179 L CB 0.740 41.951 42.059 -1.414 0.000 1.218 179 L HN 0.644 nan 8.230 nan 0.000 0.424 180 T N 6.524 120.914 114.554 -0.274 0.000 2.749 180 T HA 0.613 4.963 4.350 0.000 0.000 0.287 180 T C 0.223 174.840 174.700 -0.138 0.000 0.970 180 T CA -0.209 61.776 62.100 -0.192 0.000 0.980 180 T CB 1.393 70.176 68.868 -0.141 0.000 0.924 180 T HN 0.486 nan 8.240 nan 0.000 0.456 181 L N 1.798 122.949 121.223 -0.119 0.000 2.230 181 L HA 0.667 5.007 4.340 0.000 0.000 0.255 181 L C 0.613 177.453 176.870 -0.051 0.000 1.039 181 L CA -1.403 53.404 54.840 -0.054 0.000 0.846 181 L CB 1.779 43.845 42.059 0.012 0.000 1.419 181 L HN 0.576 nan 8.230 nan 0.000 0.435 182 T N -3.162 111.382 114.554 -0.017 0.000 2.889 182 T HA 0.159 4.510 4.350 0.000 0.000 0.291 182 T C 0.706 175.419 174.700 0.021 0.000 0.995 182 T CA -0.714 61.378 62.100 -0.014 0.000 1.092 182 T CB 1.556 70.419 68.868 -0.009 0.000 0.954 182 T HN 0.719 nan 8.240 nan 0.000 0.506 183 K N 1.516 121.922 120.400 0.010 0.000 2.228 183 K HA -0.251 4.069 4.320 0.000 0.000 0.205 183 K C 0.828 177.495 176.600 0.111 0.000 1.045 183 K CA 2.289 58.613 56.287 0.063 0.000 0.931 183 K CB -0.368 32.144 32.500 0.020 0.000 0.727 183 K HN 0.739 nan 8.250 nan 0.000 0.458 184 D N 0.559 120.989 120.400 0.049 0.000 2.117 184 D HA -0.155 4.485 4.640 0.000 0.000 0.198 184 D C 1.866 178.166 176.300 -0.001 0.000 0.982 184 D CA 0.875 54.889 54.000 0.023 0.000 0.828 184 D CB -0.171 40.632 40.800 0.006 0.000 0.967 184 D HN 0.224 nan 8.370 nan 0.000 0.464 185 E N -0.416 119.778 120.200 -0.010 0.000 2.112 185 E HA -0.118 4.232 4.350 0.000 0.000 0.190 185 E C 1.887 178.408 176.600 -0.131 0.000 0.979 185 E CA 0.294 56.634 56.400 -0.100 0.000 0.814 185 E CB -0.241 29.418 29.700 -0.069 0.000 0.762 185 E HN 0.362 nan 8.360 nan 0.000 0.460 186 Y N 2.266 122.516 120.300 -0.083 0.000 2.128 186 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 186 Y C 1.692 177.640 175.900 0.080 0.000 1.154 186 Y CA 2.007 60.124 58.100 0.027 0.000 1.149 186 Y CB -0.027 38.426 38.460 -0.012 0.000 0.976 186 Y HN 0.051 nan 8.280 nan 0.000 0.505 187 E N -0.356 119.843 120.200 -0.001 0.000 2.516 187 E HA -0.108 4.242 4.350 0.000 0.000 0.199 187 E C 1.952 178.507 176.600 -0.076 0.000 1.069 187 E CA 0.235 56.602 56.400 -0.055 0.000 0.876 187 E CB 0.044 29.767 29.700 0.039 0.000 0.843 187 E HN 0.569 nan 8.360 nan 0.000 0.530 188 R N -0.020 120.411 120.500 -0.116 0.000 2.048 188 R HA 0.094 4.434 4.340 0.000 0.000 0.221 188 R C 1.001 177.299 176.300 -0.004 0.000 1.174 188 R CA 0.420 56.475 56.100 -0.076 0.000 0.971 188 R CB -0.257 29.964 30.300 -0.132 0.000 0.863 188 R HN 0.282 nan 8.270 nan 0.000 0.439 189 H N -0.211 118.804 119.070 -0.092 0.000 2.767 189 H HA -0.010 4.547 4.556 0.000 0.000 0.380 189 H C 0.929 176.105 175.328 -0.253 0.000 1.409 189 H CA -0.053 55.876 56.048 -0.200 0.000 1.463 189 H CB 0.599 30.190 29.762 -0.285 0.000 1.514 189 H HN 0.245 nan 8.280 nan 0.000 0.619 190 N N -0.524 118.046 118.700 -0.216 0.000 2.372 190 N HA -0.067 4.673 4.740 0.000 0.000 0.242 190 N C -0.405 174.924 175.510 -0.300 0.000 1.124 190 N CA 0.232 53.167 53.050 -0.192 0.000 0.824 190 N CB 0.858 39.277 38.487 -0.113 0.000 1.468 190 N HN 0.368 nan 8.380 nan 0.000 0.470 191 S N 0.128 115.544 115.700 -0.473 0.000 2.454 191 S HA 0.553 5.023 4.470 0.000 0.000 0.306 191 S C -1.693 172.482 174.600 -0.708 0.000 1.100 191 S CA -0.444 57.481 58.200 -0.459 0.000 1.087 191 S CB 0.363 63.395 63.200 -0.281 0.000 1.019 191 S HN 0.197 nan 8.310 nan 0.000 0.480 192 Y N 2.240 122.269 120.300 -0.450 0.000 2.338 192 Y HA 0.432 4.982 4.550 -0.000 0.000 0.333 192 Y C 0.530 176.314 175.900 -0.194 0.000 0.968 192 Y CA -0.690 57.239 58.100 -0.286 0.000 1.123 192 Y CB 2.320 40.563 38.460 -0.362 0.000 1.165 192 Y HN 0.482 nan 8.280 nan 0.000 0.452 193 T N 2.664 117.259 114.554 0.069 0.000 2.856 193 T HA 0.293 4.644 4.350 0.000 0.000 0.283 193 T C -1.197 173.391 174.700 -0.187 0.000 1.008 193 T CA -0.499 61.577 62.100 -0.040 0.000 0.997 193 T CB 1.156 69.979 68.868 -0.075 0.000 0.992 193 T HN 0.739 nan 8.240 nan 0.000 0.454 194 c N 4.244 122.647 118.600 -0.328 0.000 2.251 194 c HA 0.539 5.109 4.570 0.000 0.000 0.323 194 c C 0.225 174.094 174.090 -0.368 0.000 1.241 194 c CA -0.594 55.352 56.329 -0.639 0.000 1.601 194 c CB -1.151 40.993 42.510 -0.610 0.000 2.251 194 c HN 0.976 nan 8.230 nan 0.000 0.488 195 E N 4.347 124.342 120.200 -0.342 0.000 2.133 195 E HA 0.666 5.016 4.350 0.000 0.000 0.274 195 E C -0.731 175.761 176.600 -0.179 0.000 0.930 195 E CA -0.258 56.023 56.400 -0.198 0.000 0.770 195 E CB 1.364 30.983 29.700 -0.135 0.000 1.104 195 E HN 0.853 nan 8.360 nan 0.000 0.403 196 A N 3.595 126.333 122.820 -0.136 0.000 2.371 196 A HA 0.512 4.832 4.320 0.000 0.000 0.311 196 A C -0.697 176.842 177.584 -0.075 0.000 1.068 196 A CA -0.659 51.308 52.037 -0.116 0.000 0.744 196 A CB 2.107 21.023 19.000 -0.140 0.000 1.239 196 A HN 0.500 nan 8.150 nan 0.000 0.435 197 T N 1.604 116.124 114.554 -0.056 0.000 2.815 197 T HA 0.523 4.873 4.350 0.000 0.000 0.289 197 T C -0.872 173.833 174.700 0.008 0.000 1.000 197 T CA -0.295 61.791 62.100 -0.025 0.000 0.958 197 T CB 0.018 68.870 68.868 -0.027 0.000 0.944 197 T HN 0.743 nan 8.240 nan 0.000 0.442 198 H N 3.245 122.249 119.070 -0.111 0.000 2.834 198 H HA 0.388 4.944 4.556 0.000 0.000 0.369 198 H C 0.776 176.065 175.328 -0.065 0.000 1.174 198 H CA -0.765 55.209 56.048 -0.124 0.000 1.165 198 H CB 2.146 31.813 29.762 -0.159 0.000 1.820 198 H HN 0.676 nan 8.280 nan 0.000 0.558 199 K N 0.614 120.738 120.400 -0.459 0.000 2.439 199 K HA -0.045 4.275 4.320 0.000 0.000 0.197 199 K C 0.703 177.220 176.600 -0.138 0.000 1.041 199 K CA 1.442 57.570 56.287 -0.264 0.000 0.970 199 K CB -0.020 32.310 32.500 -0.283 0.000 0.773 199 K HN 0.511 nan 8.250 nan 0.000 0.479 200 T N -1.504 113.016 114.554 -0.057 0.000 3.284 200 T HA 0.052 4.402 4.350 0.000 0.000 0.252 200 T C 0.225 174.970 174.700 0.075 0.000 1.144 200 T CA -0.082 62.078 62.100 0.100 0.000 1.021 200 T CB -0.104 68.942 68.868 0.296 0.000 0.984 200 T HN 0.135 nan 8.240 nan 0.000 0.545 201 S N -0.934 114.787 115.700 0.035 0.000 2.596 201 S HA 0.269 4.739 4.470 0.000 0.000 0.305 201 S C 0.370 174.972 174.600 0.004 0.000 1.086 201 S CA -0.577 57.637 58.200 0.024 0.000 0.909 201 S CB 0.826 64.047 63.200 0.034 0.000 1.106 201 S HN 0.141 nan 8.310 nan 0.000 0.450 202 T N 2.722 117.275 114.554 -0.002 0.000 3.113 202 T HA 0.149 4.499 4.350 0.000 0.000 0.256 202 T C 0.429 175.124 174.700 -0.009 0.000 1.131 202 T CA 0.558 62.652 62.100 -0.009 0.000 1.074 202 T CB -0.022 68.841 68.868 -0.009 0.000 0.944 202 T HN 0.513 nan 8.240 nan 0.000 0.516 203 S N 3.233 118.931 115.700 -0.004 0.000 2.410 203 S HA 0.349 4.819 4.470 0.000 0.000 0.304 203 S C -2.543 172.052 174.600 -0.010 0.000 1.095 203 S CA -1.218 56.978 58.200 -0.007 0.000 1.089 203 S CB 1.029 64.227 63.200 -0.003 0.000 0.968 203 S HN 0.116 nan 8.310 nan 0.000 0.480 204 P HA 0.077 nan 4.420 nan 0.000 0.261 204 P C -0.723 176.558 177.300 -0.031 0.000 1.183 204 P CA -0.114 62.970 63.100 -0.027 0.000 0.761 204 P CB 0.110 31.790 31.700 -0.034 0.000 0.785 205 I N 4.919 125.468 120.570 -0.036 0.000 2.396 205 I HA 0.221 4.391 4.170 0.000 0.000 0.289 205 I C 0.537 176.615 176.117 -0.064 0.000 1.056 205 I CA 0.054 61.330 61.300 -0.040 0.000 1.365 205 I CB 0.512 38.489 38.000 -0.037 0.000 1.407 205 I HN 0.123 nan 8.210 nan 0.000 0.509 206 V N 3.794 123.672 119.914 -0.059 0.000 3.049 206 V HA 0.797 4.917 4.120 0.000 0.000 0.309 206 V C -0.956 175.100 176.094 -0.063 0.000 1.148 206 V CA -0.819 61.434 62.300 -0.078 0.000 0.990 206 V CB 2.566 34.343 31.823 -0.076 0.000 1.039 206 V HN 0.587 nan 8.190 nan 0.000 0.430 207 K N 2.123 122.478 120.400 -0.075 0.000 2.525 207 K HA 0.802 5.122 4.320 0.000 0.000 0.254 207 K C -0.875 175.702 176.600 -0.038 0.000 0.934 207 K CA -0.154 56.103 56.287 -0.050 0.000 0.802 207 K CB 2.192 34.658 32.500 -0.057 0.000 1.295 207 K HN 1.319 nan 8.250 nan 0.000 0.433 208 S N 0.658 116.362 115.700 0.007 0.000 2.688 208 S HA 0.850 5.321 4.470 0.000 0.000 0.275 208 S C -1.100 173.590 174.600 0.149 0.000 1.175 208 S CA -0.884 57.341 58.200 0.042 0.000 0.818 208 S CB 1.483 64.659 63.200 -0.039 0.000 1.157 208 S HN 0.558 nan 8.310 nan 0.000 0.482 209 F N -0.518 119.483 119.950 0.085 0.000 2.645 209 F HA 0.731 5.257 4.527 -0.000 0.000 0.310 209 F C -1.407 174.476 175.800 0.139 0.000 1.102 209 F CA -0.894 57.161 58.000 0.091 0.000 0.952 209 F CB 1.424 40.480 39.000 0.094 0.000 1.326 209 F HN 0.659 nan 8.300 nan 0.000 0.456 210 N N 2.171 121.047 118.700 0.295 0.000 2.442 210 N HA 0.238 4.978 4.740 0.000 0.000 0.274 210 N C -1.164 174.565 175.510 0.365 0.000 1.002 210 N CA -0.626 52.518 53.050 0.157 0.000 0.910 210 N CB 2.007 40.536 38.487 0.070 0.000 1.244 210 N HN 0.884 nan 8.380 nan 0.000 0.492 211 R N 3.126 123.852 120.500 0.377 0.000 2.633 211 R HA -0.024 4.316 4.340 0.000 0.000 0.357 211 R C -0.767 175.651 176.300 0.196 0.000 0.923 211 R CA 0.616 56.938 56.100 0.370 0.000 1.046 211 R CB -0.493 29.935 30.300 0.213 0.000 0.924 211 R HN 0.523 nan 8.270 nan 0.000 0.413 212 N N 3.409 122.220 118.700 0.185 0.000 2.392 212 N HA 0.089 4.830 4.740 0.000 0.000 0.283 212 N C -1.237 174.329 175.510 0.093 0.000 1.003 212 N CA -0.841 52.278 53.050 0.114 0.000 0.892 212 N CB 1.425 39.973 38.487 0.102 0.000 1.193 212 N HN 0.398 nan 8.380 nan 0.000 0.487 213 E N 2.270 122.512 120.200 0.070 0.000 2.292 213 E HA 0.110 4.460 4.350 0.000 0.000 0.265 213 E C 0.005 176.634 176.600 0.048 0.000 1.093 213 E CA 0.008 56.443 56.400 0.058 0.000 0.922 213 E CB 0.208 29.935 29.700 0.045 0.000 1.001 213 E HN 0.625 nan 8.360 nan 0.000 0.444 214 C N 0.000 119.328 119.300 0.046 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.040 59.018 0.036 0.000 1.963 214 C CB 0.000 27.763 27.740 0.038 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568