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 3d29_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.977 174.900 0.128 0.000 0.946 4 G CA 0.000 45.141 45.100 0.068 0.000 0.502 5 S N -0.086 115.691 115.700 0.127 0.000 2.425 5 S HA 0.025 4.495 4.470 0.000 0.000 0.225 5 S C 2.103 176.811 174.600 0.179 0.000 1.024 5 S CA 0.992 59.318 58.200 0.209 0.000 0.951 5 S CB -0.182 63.092 63.200 0.122 0.000 0.796 5 S HN 0.508 nan 8.310 nan 0.000 0.498 6 R N 1.817 122.360 120.500 0.071 0.000 2.198 6 R HA -0.218 4.122 4.340 0.000 0.000 0.258 6 R C 2.340 178.618 176.300 -0.037 0.000 1.173 6 R CA 1.464 57.576 56.100 0.021 0.000 0.991 6 R CB -0.304 29.996 30.300 -0.000 0.000 0.879 6 R HN 0.339 nan 8.270 nan 0.000 0.460 7 R N -0.390 120.032 120.500 -0.130 0.000 2.127 7 R HA -0.176 4.164 4.340 0.000 0.000 0.238 7 R C 0.834 176.858 176.300 -0.462 0.000 1.134 7 R CA 1.778 57.651 56.100 -0.379 0.000 0.975 7 R CB -0.091 29.810 30.300 -0.665 0.000 0.865 7 R HN 0.355 nan 8.270 nan 0.000 0.447 8 Y N -0.509 119.786 120.300 -0.009 0.000 2.485 8 Y HA 0.229 4.779 4.550 0.000 0.000 0.260 8 Y C -0.164 175.729 175.900 -0.011 0.000 1.173 8 Y CA -0.923 57.170 58.100 -0.011 0.000 1.252 8 Y CB 0.104 38.558 38.460 -0.010 0.000 1.123 8 Y HN -0.069 nan 8.280 nan 0.000 0.524 9 D N 0.228 120.683 120.400 0.093 0.000 2.339 9 D HA 0.067 4.707 4.640 0.000 0.000 0.256 9 D C 0.810 177.126 176.300 0.026 0.000 1.214 9 D CA 0.343 54.377 54.000 0.057 0.000 0.877 9 D CB 1.288 42.111 40.800 0.038 0.000 1.111 9 D HN 0.088 nan 8.370 nan 0.000 0.478 10 S N 3.354 119.070 115.700 0.026 0.000 2.453 10 S HA -0.053 4.417 4.470 0.000 0.000 0.231 10 S C 0.441 175.038 174.600 -0.004 0.000 1.005 10 S CA 0.011 58.215 58.200 0.007 0.000 0.949 10 S CB -0.148 63.061 63.200 0.016 0.000 0.774 10 S HN 0.666 nan 8.310 nan 0.000 0.510 11 R N 0.987 121.490 120.500 0.004 0.000 3.144 11 R HA -0.119 4.221 4.340 0.000 0.000 0.255 11 R C 0.807 177.110 176.300 0.005 0.000 0.949 11 R CA 0.701 56.803 56.100 0.004 0.000 0.649 11 R CB -2.695 27.608 30.300 0.004 0.000 1.229 11 R HN 0.615 nan 8.270 nan 0.000 0.440 12 T N -3.504 111.053 114.554 0.005 0.000 3.077 12 T HA -0.111 4.239 4.350 0.000 0.000 0.269 12 T C 1.032 175.725 174.700 -0.012 0.000 1.146 12 T CA 1.190 63.295 62.100 0.008 0.000 1.091 12 T CB -0.119 68.754 68.868 0.008 0.000 0.892 12 T HN 0.593 nan 8.240 nan 0.000 0.533 13 T N -2.449 112.087 114.554 -0.030 0.000 2.930 13 T HA 0.641 4.991 4.350 0.000 0.000 0.290 13 T C -0.470 174.161 174.700 -0.114 0.000 1.052 13 T CA -0.759 61.291 62.100 -0.084 0.000 1.017 13 T CB 2.214 71.027 68.868 -0.092 0.000 1.137 13 T HN 0.245 nan 8.240 nan 0.000 0.511 14 Y N -0.953 119.233 120.300 -0.190 0.000 2.788 14 Y HA 0.119 4.669 4.550 0.000 0.000 0.464 14 Y C -1.131 174.662 175.900 -0.179 0.000 1.276 14 Y CA -0.403 57.617 58.100 -0.134 0.000 2.269 14 Y CB -1.005 37.409 38.460 -0.077 0.000 2.190 14 Y HN 0.858 nan 8.280 nan 0.000 0.595 15 F N -0.007 119.961 119.950 0.030 0.000 2.631 15 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 15 F C -0.110 175.632 175.800 -0.097 0.000 1.097 15 F CA -0.500 57.458 58.000 -0.070 0.000 0.952 15 F CB 1.933 40.903 39.000 -0.049 0.000 1.307 15 F HN 0.296 nan 8.300 nan 0.000 0.450 16 S N 0.957 116.586 115.700 -0.118 0.000 2.693 16 S HA 0.501 4.971 4.470 0.000 0.000 0.276 16 S C -2.312 172.281 174.600 -0.011 0.000 1.192 16 S CA -1.215 56.833 58.200 -0.254 0.000 0.994 16 S CB 1.704 64.491 63.200 -0.689 0.000 1.012 16 S HN 0.368 nan 8.310 nan 0.000 0.550 17 P HA 0.027 nan 4.420 nan 0.000 0.225 17 P C 0.287 177.570 177.300 -0.027 0.000 1.148 17 P CA 0.904 64.017 63.100 0.021 0.000 0.779 17 P CB -0.022 31.705 31.700 0.045 0.000 0.780 18 E N -1.762 118.410 120.200 -0.048 0.000 2.479 18 E HA 0.228 4.578 4.350 0.000 0.000 0.193 18 E C 1.634 178.182 176.600 -0.086 0.000 1.049 18 E CA 0.537 56.901 56.400 -0.060 0.000 0.870 18 E CB -0.737 28.933 29.700 -0.050 0.000 0.944 18 E HN 0.094 nan 8.360 nan 0.000 0.492 19 G N 0.719 109.459 108.800 -0.100 0.000 2.302 19 G HA2 -0.399 3.561 3.960 0.000 0.000 0.263 19 G HA3 -0.399 3.561 3.960 0.000 0.000 0.263 19 G C 0.774 175.711 174.900 0.062 0.000 0.995 19 G CA 0.244 45.257 45.100 -0.145 0.000 0.622 19 G HN 0.628 nan 8.290 nan 0.000 0.538 20 A N 0.011 122.836 122.820 0.007 0.000 2.567 20 A HA 0.542 4.862 4.320 0.000 0.000 0.236 20 A C 1.741 179.333 177.584 0.012 0.000 1.088 20 A CA 0.733 52.777 52.037 0.011 0.000 0.776 20 A CB 0.052 19.062 19.000 0.016 0.000 1.033 20 A HN 1.285 nan 8.150 nan 0.000 0.513 21 V N 0.615 120.491 119.914 -0.063 0.000 3.490 21 V HA -0.266 3.854 4.120 0.000 0.000 0.222 21 V C 1.790 177.965 176.094 0.136 0.000 0.773 21 V CA 1.963 64.236 62.300 -0.046 0.000 1.059 21 V CB -1.435 30.250 31.823 -0.230 0.000 1.007 21 V HN 0.934 nan 8.190 nan 0.000 0.403 22 Y N -0.017 120.121 120.300 -0.270 0.000 1.987 22 Y HA -0.381 4.169 4.550 -0.000 0.000 0.222 22 Y C 2.718 178.181 175.900 -0.729 0.000 1.222 22 Y CA 2.521 60.280 58.100 -0.569 0.000 1.007 22 Y CB -1.098 37.122 38.460 -0.401 0.000 0.811 22 Y HN 0.380 nan 8.280 nan 0.000 0.530 23 Q N -0.198 119.503 119.800 -0.165 0.000 2.152 23 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 23 Q C 2.513 178.482 176.000 -0.052 0.000 0.985 23 Q CA 1.730 57.497 55.803 -0.060 0.000 0.863 23 Q CB -0.981 27.765 28.738 0.014 0.000 0.904 23 Q HN 0.489 nan 8.270 nan 0.000 0.422 24 V N 1.515 121.380 119.914 -0.082 0.000 2.295 24 V HA -0.229 3.891 4.120 0.000 0.000 0.246 24 V C 2.293 178.364 176.094 -0.038 0.000 1.049 24 V CA 1.775 64.049 62.300 -0.043 0.000 1.024 24 V CB -0.476 31.317 31.823 -0.049 0.000 0.648 24 V HN 0.298 nan 8.190 nan 0.000 0.447 25 E N -0.199 119.935 120.200 -0.110 0.000 2.038 25 E HA -0.220 4.130 4.350 0.000 0.000 0.195 25 E C 2.199 178.857 176.600 0.097 0.000 1.000 25 E CA 1.687 58.053 56.400 -0.056 0.000 0.803 25 E CB -0.567 29.044 29.700 -0.148 0.000 0.750 25 E HN 0.691 nan 8.360 nan 0.000 0.448 26 Y N 0.631 120.965 120.300 0.057 0.000 2.274 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.290 26 Y C 2.410 178.329 175.900 0.031 0.000 1.145 26 Y CA 0.342 58.472 58.100 0.051 0.000 1.203 26 Y CB -1.279 37.217 38.460 0.059 0.000 0.984 26 Y HN 0.024 nan 8.280 nan 0.000 0.533 27 A N 0.137 123.054 122.820 0.162 0.000 1.898 27 A HA -0.105 4.215 4.320 0.000 0.000 0.216 27 A C 2.357 179.972 177.584 0.051 0.000 1.181 27 A CA 1.239 53.327 52.037 0.085 0.000 0.620 27 A CB -1.086 17.942 19.000 0.047 0.000 0.819 27 A HN 0.424 nan 8.150 nan 0.000 0.442 28 L N -0.646 120.601 121.223 0.040 0.000 2.079 28 L HA -0.223 4.117 4.340 0.000 0.000 0.210 28 L C 2.642 179.510 176.870 -0.004 0.000 1.081 28 L CA 1.777 56.621 54.840 0.006 0.000 0.752 28 L CB -0.416 41.646 42.059 0.005 0.000 0.896 28 L HN 0.522 nan 8.230 nan 0.000 0.433 29 E N -0.346 119.883 120.200 0.048 0.000 2.160 29 E HA -0.230 4.120 4.350 0.000 0.000 0.195 29 E C 2.252 178.864 176.600 0.020 0.000 0.991 29 E CA 1.584 58.003 56.400 0.031 0.000 0.810 29 E CB -0.103 29.673 29.700 0.126 0.000 0.742 29 E HN 0.273 nan 8.360 nan 0.000 0.466 30 S N -0.812 114.933 115.700 0.076 0.000 2.371 30 S HA -0.029 4.441 4.470 0.000 0.000 0.224 30 S C 1.822 176.452 174.600 0.050 0.000 1.029 30 S CA 0.934 59.205 58.200 0.118 0.000 0.978 30 S CB -0.253 62.995 63.200 0.080 0.000 0.833 30 S HN 0.337 nan 8.310 nan 0.000 0.466 31 I N 2.813 123.372 120.570 -0.019 0.000 2.226 31 I HA -0.114 4.056 4.170 0.000 0.000 0.245 31 I C 2.679 178.737 176.117 -0.098 0.000 1.100 31 I CA 1.649 62.916 61.300 -0.056 0.000 1.374 31 I CB -1.992 35.963 38.000 -0.074 0.000 1.057 31 I HN 0.526 nan 8.210 nan 0.000 0.413 32 S N 0.403 115.994 115.700 -0.183 0.000 2.462 32 S HA -0.203 4.267 4.470 0.000 0.000 0.243 32 S C 1.568 175.969 174.600 -0.333 0.000 1.003 32 S CA 1.119 59.150 58.200 -0.282 0.000 0.970 32 S CB -0.727 62.248 63.200 -0.376 0.000 0.762 32 S HN 0.530 nan 8.310 nan 0.000 0.510 33 H N 0.726 119.784 119.070 -0.020 0.000 2.586 33 H HA 0.575 5.131 4.556 0.000 0.000 0.273 33 H C 0.915 176.229 175.328 -0.022 0.000 0.997 33 H CA 0.280 56.317 56.048 -0.019 0.000 1.177 33 H CB -0.139 29.613 29.762 -0.016 0.000 1.471 33 H HN 0.563 nan 8.280 nan 0.000 0.538 34 A N 0.921 123.767 122.820 0.043 0.000 2.302 34 A HA 0.507 4.827 4.320 0.000 0.000 0.285 34 A C 0.983 178.565 177.584 -0.003 0.000 1.105 34 A CA 0.024 52.071 52.037 0.017 0.000 0.816 34 A CB 0.192 19.186 19.000 -0.010 0.000 1.067 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 1.166 109.965 108.800 -0.001 0.000 2.287 35 G HA2 0.349 4.309 3.960 0.000 0.000 0.235 35 G HA3 0.349 4.309 3.960 0.000 0.000 0.235 35 G C 0.329 175.215 174.900 -0.024 0.000 1.258 35 G CA 0.388 45.482 45.100 -0.009 0.000 0.884 35 G HN 0.797 nan 8.290 nan 0.000 0.518 36 T N 1.175 115.713 114.554 -0.027 0.000 2.916 36 T HA 0.457 4.807 4.350 0.000 0.000 0.303 36 T C 0.572 175.245 174.700 -0.045 0.000 1.025 36 T CA 0.798 62.873 62.100 -0.042 0.000 1.142 36 T CB 1.172 70.016 68.868 -0.039 0.000 0.947 36 T HN 0.988 nan 8.240 nan 0.000 0.544 37 A N 3.560 126.342 122.820 -0.064 0.000 2.374 37 A HA 0.769 5.089 4.320 0.000 0.000 0.305 37 A C -0.656 176.871 177.584 -0.095 0.000 1.053 37 A CA -0.760 51.234 52.037 -0.071 0.000 0.726 37 A CB 0.898 19.860 19.000 -0.064 0.000 1.229 37 A HN 0.821 nan 8.150 nan 0.000 0.431 38 I N 1.530 122.039 120.570 -0.102 0.000 2.569 38 I HA 0.633 4.803 4.170 0.000 0.000 0.296 38 I C 0.491 176.528 176.117 -0.134 0.000 1.028 38 I CA -0.687 60.544 61.300 -0.116 0.000 1.082 38 I CB 2.631 40.579 38.000 -0.088 0.000 1.264 38 I HN 0.741 nan 8.210 nan 0.000 0.429 39 G N 6.682 115.406 108.800 -0.127 0.000 2.626 39 G HA2 0.755 4.715 3.960 0.000 0.000 0.304 39 G HA3 0.755 4.715 3.960 0.000 0.000 0.304 39 G C -1.068 173.773 174.900 -0.097 0.000 1.385 39 G CA -0.283 44.752 45.100 -0.108 0.000 0.957 39 G HN 0.438 nan 8.290 nan 0.000 0.504 40 I N 3.054 123.574 120.570 -0.082 0.000 2.466 40 I HA 0.389 4.559 4.170 0.000 0.000 0.289 40 I C -0.193 175.916 176.117 -0.013 0.000 1.026 40 I CA -0.766 60.501 61.300 -0.055 0.000 1.078 40 I CB 2.381 40.381 38.000 0.001 0.000 1.249 40 I HN 0.250 nan 8.210 nan 0.000 0.429 41 M N 6.247 125.852 119.600 0.008 0.000 2.149 41 M HA 0.681 5.161 4.480 0.000 0.000 0.342 41 M C -0.778 175.603 176.300 0.134 0.000 1.068 41 M CA -0.156 55.173 55.300 0.047 0.000 0.991 41 M CB 1.474 34.104 32.600 0.051 0.000 1.596 41 M HN 0.769 nan 8.290 nan 0.000 0.439 42 A N 3.271 126.115 122.820 0.040 0.000 2.326 42 A HA 0.636 4.956 4.320 0.000 0.000 0.303 42 A C 0.904 178.486 177.584 -0.004 0.000 1.164 42 A CA 0.097 52.157 52.037 0.039 0.000 0.929 42 A CB 0.420 19.412 19.000 -0.014 0.000 1.363 42 A HN 0.939 nan 8.150 nan 0.000 0.498 43 S N -0.320 115.384 115.700 0.006 0.000 2.395 43 S HA -0.100 4.370 4.470 0.000 0.000 0.225 43 S C 0.600 175.214 174.600 0.022 0.000 1.027 43 S CA 1.336 59.564 58.200 0.046 0.000 0.965 43 S CB -0.304 62.924 63.200 0.046 0.000 0.812 43 S HN 0.764 nan 8.310 nan 0.000 0.482 44 D N 0.611 120.963 120.400 -0.079 0.000 2.463 44 D HA 0.486 5.126 4.640 0.000 0.000 0.224 44 D C 0.685 176.722 176.300 -0.438 0.000 1.174 44 D CA 0.148 54.081 54.000 -0.112 0.000 0.829 44 D CB 0.149 40.937 40.800 -0.020 0.000 0.993 44 D HN 0.571 nan 8.370 nan 0.000 0.497 45 G N -0.446 107.826 108.800 -0.879 0.000 2.341 45 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 45 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 45 G C -1.883 172.687 174.900 -0.551 0.000 1.298 45 G CA -0.973 43.530 45.100 -0.995 0.000 0.868 45 G HN 0.109 nan 8.290 nan 0.000 0.540 46 I N -0.620 119.792 120.570 -0.263 0.000 2.865 46 I HA 0.655 4.825 4.170 0.000 0.000 0.302 46 I C -0.581 175.492 176.117 -0.073 0.000 1.140 46 I CA -1.293 59.954 61.300 -0.089 0.000 1.021 46 I CB 2.399 40.417 38.000 0.031 0.000 1.233 46 I HN 0.351 nan 8.210 nan 0.000 0.427 47 V N 5.445 125.300 119.914 -0.098 0.000 2.656 47 V HA 0.526 4.646 4.120 0.000 0.000 0.307 47 V C -0.494 175.421 176.094 -0.297 0.000 1.051 47 V CA -0.530 61.643 62.300 -0.211 0.000 0.893 47 V CB 2.408 34.129 31.823 -0.171 0.000 0.999 47 V HN 0.439 nan 8.190 nan 0.000 0.426 48 L N 3.804 124.736 121.223 -0.485 0.000 2.362 48 L HA 0.934 5.274 4.340 0.000 0.000 0.275 48 L C -0.229 176.203 176.870 -0.730 0.000 0.998 48 L CA -0.552 54.029 54.840 -0.431 0.000 0.820 48 L CB 2.028 43.928 42.059 -0.266 0.000 1.270 48 L HN 0.774 nan 8.230 nan 0.000 0.415 49 A N 2.847 125.387 122.820 -0.467 0.000 2.459 49 A HA 0.917 5.237 4.320 0.000 0.000 0.296 49 A C -1.172 176.341 177.584 -0.117 0.000 1.039 49 A CA -0.321 51.517 52.037 -0.332 0.000 0.698 49 A CB 1.839 20.748 19.000 -0.152 0.000 1.261 49 A HN 0.752 nan 8.150 nan 0.000 0.405 50 A N 1.414 124.203 122.820 -0.051 0.000 2.454 50 A HA 0.799 5.119 4.320 0.000 0.000 0.302 50 A C -0.638 176.945 177.584 -0.001 0.000 1.079 50 A CA -0.471 51.548 52.037 -0.030 0.000 0.731 50 A CB 1.245 20.224 19.000 -0.035 0.000 1.299 50 A HN 0.855 nan 8.150 nan 0.000 0.413 51 E N 1.156 121.352 120.200 -0.007 0.000 2.146 51 E HA 0.339 4.689 4.350 0.000 0.000 0.282 51 E C -0.453 176.142 176.600 -0.009 0.000 0.989 51 E CA -0.563 55.834 56.400 -0.004 0.000 0.799 51 E CB 0.627 30.324 29.700 -0.005 0.000 1.088 51 E HN 0.544 nan 8.360 nan 0.000 0.397 52 R N 3.735 124.226 120.500 -0.015 0.000 2.404 52 R HA 0.047 4.387 4.340 0.000 0.000 0.315 52 R C 0.151 176.441 176.300 -0.016 0.000 1.032 52 R CA 0.165 56.254 56.100 -0.018 0.000 0.992 52 R CB 0.536 30.816 30.300 -0.033 0.000 0.959 52 R HN 0.341 nan 8.270 nan 0.000 0.428 53 K N 2.907 123.302 120.400 -0.007 0.000 2.249 53 K HA 0.105 4.425 4.320 0.000 0.000 0.280 53 K C -0.555 176.041 176.600 -0.008 0.000 1.033 53 K CA -0.351 55.933 56.287 -0.004 0.000 0.946 53 K CB 0.764 33.266 32.500 0.004 0.000 1.005 53 K HN 0.306 nan 8.250 nan 0.000 0.469 54 V N 2.275 122.183 119.914 -0.010 0.000 3.708 54 V HA -0.265 3.855 4.120 0.000 0.000 0.505 54 V C -0.271 175.812 176.094 -0.019 0.000 0.682 54 V CA 1.260 63.553 62.300 -0.013 0.000 2.034 54 V CB -1.750 30.068 31.823 -0.009 0.000 2.447 54 V HN 1.104 nan 8.190 nan 0.000 0.509 55 T N 1.695 116.234 114.554 -0.024 0.000 2.841 55 T HA 0.901 5.251 4.350 0.000 0.000 0.296 55 T C -0.493 174.189 174.700 -0.029 0.000 1.166 55 T CA -0.139 61.941 62.100 -0.033 0.000 1.007 55 T CB 2.379 71.216 68.868 -0.051 0.000 1.253 55 T HN 1.617 nan 8.240 nan 0.000 0.511 56 S N -1.249 114.431 115.700 -0.032 0.000 2.656 56 S HA 0.526 4.996 4.470 0.000 0.000 0.273 56 S C 0.951 175.535 174.600 -0.027 0.000 1.168 56 S CA -0.200 57.985 58.200 -0.024 0.000 0.817 56 S CB 1.230 64.421 63.200 -0.016 0.000 1.146 56 S HN 0.781 nan 8.310 nan 0.000 0.475 57 T N 2.269 116.813 114.554 -0.016 0.000 2.821 57 T HA -0.018 4.332 4.350 0.000 0.000 0.267 57 T C 1.458 176.153 174.700 -0.008 0.000 1.046 57 T CA 1.246 63.339 62.100 -0.011 0.000 1.139 57 T CB -0.285 68.582 68.868 -0.002 0.000 0.871 57 T HN 0.371 nan 8.240 nan 0.000 0.454 58 L N 0.351 121.570 121.223 -0.007 0.000 2.395 58 L HA 0.297 4.637 4.340 0.000 0.000 0.218 58 L C 0.717 177.583 176.870 -0.007 0.000 1.130 58 L CA 0.207 55.045 54.840 -0.004 0.000 0.826 58 L CB -1.334 40.724 42.059 -0.002 0.000 0.941 58 L HN 0.271 nan 8.230 nan 0.000 0.451 59 L N 0.986 122.200 121.223 -0.014 0.000 2.513 59 L HA 0.011 4.351 4.340 0.000 0.000 0.272 59 L C 0.572 177.432 176.870 -0.016 0.000 1.187 59 L CA 0.164 54.994 54.840 -0.017 0.000 0.895 59 L CB 0.120 42.163 42.059 -0.027 0.000 1.147 59 L HN 0.086 nan 8.230 nan 0.000 0.483 60 E N 3.616 123.811 120.200 -0.008 0.000 2.029 60 E HA 0.016 4.366 4.350 0.000 0.000 0.276 60 E C 0.602 177.197 176.600 -0.007 0.000 1.163 60 E CA 0.556 56.955 56.400 -0.002 0.000 0.909 60 E CB 0.648 30.351 29.700 0.004 0.000 1.046 60 E HN 0.732 nan 8.360 nan 0.000 0.406 61 Q N 2.951 122.744 119.800 -0.012 0.000 2.187 61 Q HA -0.105 4.235 4.340 0.000 0.000 0.199 61 Q C 0.081 176.084 176.000 0.003 0.000 0.957 61 Q CA 0.997 56.788 55.803 -0.020 0.000 0.857 61 Q CB 0.300 29.008 28.738 -0.052 0.000 0.929 61 Q HN 0.585 nan 8.270 nan 0.000 0.453 62 D N 0.902 121.314 120.400 0.020 0.000 2.404 62 D HA -0.028 4.612 4.640 0.000 0.000 0.256 62 D C -0.063 176.248 176.300 0.017 0.000 1.189 62 D CA 0.431 54.449 54.000 0.029 0.000 0.965 62 D CB -0.275 40.545 40.800 0.034 0.000 0.901 62 D HN 0.072 nan 8.370 nan 0.000 0.517 63 S N -0.803 114.890 115.700 -0.011 0.000 3.560 63 S HA -0.207 4.263 4.470 0.000 0.000 0.856 63 S C -0.315 174.253 174.600 -0.054 0.000 1.251 63 S CA 0.640 58.825 58.200 -0.024 0.000 0.772 63 S CB -0.056 63.131 63.200 -0.023 0.000 0.499 63 S HN 0.287 nan 8.310 nan 0.000 0.293 64 T N 3.429 117.934 114.554 -0.081 0.000 3.548 64 T HA 0.464 4.814 4.350 0.000 0.000 0.329 64 T C 0.079 174.684 174.700 -0.157 0.000 0.960 64 T CA -0.080 61.907 62.100 -0.187 0.000 1.041 64 T CB 1.263 69.943 68.868 -0.314 0.000 1.065 64 T HN 0.759 nan 8.240 nan 0.000 0.459 65 E N 1.266 121.403 120.200 -0.105 0.000 2.676 65 E HA 0.325 4.675 4.350 0.000 0.000 0.225 65 E C 0.692 177.361 176.600 0.116 0.000 0.944 65 E CA -0.500 55.929 56.400 0.049 0.000 1.156 65 E CB 0.543 30.269 29.700 0.043 0.000 1.117 65 E HN 0.389 nan 8.360 nan 0.000 0.523 66 K N -0.025 120.376 120.400 0.002 0.000 2.620 66 K HA 0.231 4.551 4.320 0.000 0.000 0.208 66 K C -0.483 176.157 176.600 0.068 0.000 1.582 66 K CA -0.250 56.091 56.287 0.090 0.000 1.083 66 K CB 1.081 33.596 32.500 0.024 0.000 1.420 66 K HN -0.073 nan 8.250 nan 0.000 0.582 67 L N 1.959 123.085 121.223 -0.161 0.000 2.298 67 L HA 0.403 4.743 4.340 0.000 0.000 0.284 67 L C -1.244 175.432 176.870 -0.323 0.000 1.013 67 L CA -0.428 54.332 54.840 -0.133 0.000 0.824 67 L CB 0.620 42.609 42.059 -0.116 0.000 1.221 67 L HN 0.015 nan 8.230 nan 0.000 0.418 68 Y N 1.949 122.237 120.300 -0.019 0.000 2.425 68 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 68 Y C 0.166 176.047 175.900 -0.033 0.000 0.969 68 Y CA -0.912 57.175 58.100 -0.021 0.000 1.052 68 Y CB 2.027 40.472 38.460 -0.025 0.000 1.215 68 Y HN 0.377 nan 8.280 nan 0.000 0.451 69 K N 3.059 123.525 120.400 0.109 0.000 2.234 69 K HA 0.361 4.681 4.320 0.000 0.000 0.282 69 K C -0.169 176.468 176.600 0.062 0.000 1.039 69 K CA -0.053 56.269 56.287 0.059 0.000 0.928 69 K CB 0.508 33.029 32.500 0.035 0.000 1.039 69 K HN 0.860 nan 8.250 nan 0.000 0.470 70 L N 2.557 123.800 121.223 0.034 0.000 2.467 70 L HA 0.216 4.556 4.340 0.000 0.000 0.213 70 L C 1.014 177.890 176.870 0.010 0.000 1.053 70 L CA 0.155 55.001 54.840 0.010 0.000 0.847 70 L CB 0.100 42.151 42.059 -0.013 0.000 1.075 70 L HN 0.742 nan 8.230 nan 0.000 0.479 71 N N -1.600 117.110 118.700 0.017 0.000 3.387 71 N HA 0.113 4.853 4.740 0.000 0.000 0.322 71 N C -0.542 174.987 175.510 0.031 0.000 1.588 71 N CA -0.588 52.473 53.050 0.018 0.000 0.778 71 N CB 1.799 40.289 38.487 0.005 0.000 1.883 71 N HN -0.222 nan 8.380 nan 0.000 0.628 72 D N 0.016 120.440 120.400 0.040 0.000 2.333 72 D HA 0.103 4.743 4.640 0.000 0.000 0.208 72 D C 0.236 176.572 176.300 0.060 0.000 0.984 72 D CA 1.053 55.083 54.000 0.050 0.000 0.873 72 D CB 0.373 41.211 40.800 0.062 0.000 0.935 72 D HN 0.331 nan 8.370 nan 0.000 0.521 73 K N -0.455 119.985 120.400 0.067 0.000 2.402 73 K HA 0.305 4.625 4.320 0.000 0.000 0.204 73 K C 0.211 176.870 176.600 0.099 0.000 1.056 73 K CA 0.067 56.414 56.287 0.100 0.000 1.069 73 K CB 1.939 34.515 32.500 0.127 0.000 0.888 73 K HN 0.013 nan 8.250 nan 0.000 0.546 74 I N 0.691 121.301 120.570 0.066 0.000 2.647 74 I HA 0.501 4.671 4.170 0.000 0.000 0.295 74 I C -0.982 175.170 176.117 0.059 0.000 1.078 74 I CA -1.041 60.302 61.300 0.072 0.000 1.048 74 I CB 2.232 40.258 38.000 0.043 0.000 1.239 74 I HN -0.114 nan 8.210 nan 0.000 0.421 75 A N 4.370 127.233 122.820 0.071 0.000 2.594 75 A HA 0.940 5.260 4.320 0.000 0.000 0.291 75 A C -1.263 176.338 177.584 0.029 0.000 1.105 75 A CA -0.644 51.418 52.037 0.043 0.000 0.694 75 A CB 2.069 21.084 19.000 0.025 0.000 1.291 75 A HN 0.683 nan 8.150 nan 0.000 0.410 76 V N -2.778 117.132 119.914 -0.007 0.000 3.007 76 V HA 0.978 5.098 4.120 0.000 0.000 0.311 76 V C -0.128 175.980 176.094 0.023 0.000 1.120 76 V CA -0.416 61.836 62.300 -0.080 0.000 0.980 76 V CB 1.255 32.886 31.823 -0.320 0.000 1.033 76 V HN 2.171 nan 8.190 nan 0.000 0.429 77 A N 2.322 125.152 122.820 0.015 0.000 2.330 77 A HA 0.915 5.235 4.320 0.000 0.000 0.327 77 A C -0.635 177.019 177.584 0.118 0.000 1.155 77 A CA -0.716 51.351 52.037 0.049 0.000 0.803 77 A CB 1.643 20.627 19.000 -0.027 0.000 1.208 77 A HN 1.345 nan 8.150 nan 0.000 0.477 78 V N 0.824 120.823 119.914 0.141 0.000 2.581 78 V HA 0.797 4.917 4.120 0.000 0.000 0.303 78 V C 0.298 176.379 176.094 -0.020 0.000 1.041 78 V CA -0.193 62.157 62.300 0.083 0.000 0.907 78 V CB 1.627 33.553 31.823 0.171 0.000 0.994 78 V HN 1.316 nan 8.190 nan 0.000 0.442 79 A N 2.732 125.481 122.820 -0.119 0.000 2.411 79 A HA 0.949 5.269 4.320 0.000 0.000 0.285 79 A C 0.131 177.638 177.584 -0.128 0.000 1.129 79 A CA 0.251 52.229 52.037 -0.099 0.000 0.736 79 A CB 1.123 20.061 19.000 -0.103 0.000 1.186 79 A HN 1.880 nan 8.150 nan 0.000 0.445 80 G N 0.738 109.492 108.800 -0.077 0.000 2.247 80 G HA2 0.284 4.244 3.960 0.000 0.000 0.229 80 G HA3 0.284 4.244 3.960 0.000 0.000 0.229 80 G C -1.276 173.601 174.900 -0.039 0.000 1.345 80 G CA -0.916 44.143 45.100 -0.068 0.000 1.100 80 G HN 0.887 nan 8.290 nan 0.000 0.473 81 L N 2.353 123.556 121.223 -0.035 0.000 2.456 81 L HA 0.250 4.590 4.340 0.000 0.000 0.277 81 L C 2.167 179.034 176.870 -0.005 0.000 1.124 81 L CA 0.987 55.821 54.840 -0.009 0.000 0.880 81 L CB -0.318 41.741 42.059 -0.000 0.000 1.192 81 L HN 0.774 nan 8.230 nan 0.000 0.463 82 T N 2.386 116.951 114.554 0.019 0.000 2.720 82 T HA -0.192 4.158 4.350 0.000 0.000 0.268 82 T C 1.910 176.624 174.700 0.024 0.000 1.037 82 T CA 1.653 63.778 62.100 0.041 0.000 1.144 82 T CB 0.189 69.108 68.868 0.085 0.000 0.864 82 T HN 0.738 nan 8.240 nan 0.000 0.444 83 A N 2.016 124.854 122.820 0.030 0.000 1.902 83 A HA -0.169 4.151 4.320 0.000 0.000 0.217 83 A C 2.112 179.724 177.584 0.046 0.000 1.181 83 A CA 1.889 53.946 52.037 0.033 0.000 0.623 83 A CB -0.751 18.267 19.000 0.032 0.000 0.818 83 A HN 0.352 nan 8.150 nan 0.000 0.443 84 D N -0.062 120.375 120.400 0.062 0.000 2.144 84 D HA -0.026 4.614 4.640 0.000 0.000 0.199 84 D C 2.204 178.573 176.300 0.115 0.000 0.984 84 D CA 1.483 55.577 54.000 0.156 0.000 0.834 84 D CB -0.358 40.538 40.800 0.161 0.000 0.955 84 D HN 0.430 nan 8.370 nan 0.000 0.465 85 A N 0.994 123.826 122.820 0.020 0.000 1.877 85 A HA -0.196 4.124 4.320 0.000 0.000 0.216 85 A C 2.021 179.574 177.584 -0.052 0.000 1.186 85 A CA 1.345 53.399 52.037 0.028 0.000 0.620 85 A CB -0.494 18.496 19.000 -0.017 0.000 0.822 85 A HN 0.174 nan 8.150 nan 0.000 0.443 86 E N -0.227 119.900 120.200 -0.121 0.000 2.118 86 E HA -0.189 4.161 4.350 0.000 0.000 0.195 86 E C 1.917 178.475 176.600 -0.070 0.000 0.992 86 E CA 1.146 57.457 56.400 -0.150 0.000 0.804 86 E CB -0.318 29.339 29.700 -0.073 0.000 0.741 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 I N 1.152 121.719 120.570 -0.006 0.000 2.127 87 I HA -0.275 3.895 4.170 0.000 0.000 0.241 87 I C 2.526 178.606 176.117 -0.063 0.000 1.075 87 I CA 1.332 62.645 61.300 0.022 0.000 1.334 87 I CB -1.064 37.030 38.000 0.156 0.000 1.040 87 I HN 0.161 nan 8.210 nan 0.000 0.405 88 L N 0.081 121.217 121.223 -0.144 0.000 2.046 88 L HA -0.209 4.131 4.340 0.000 0.000 0.208 88 L C 2.639 179.408 176.870 -0.167 0.000 1.077 88 L CA 1.103 55.819 54.840 -0.206 0.000 0.747 88 L CB -0.467 41.488 42.059 -0.172 0.000 0.896 88 L HN 0.159 nan 8.230 nan 0.000 0.432 89 I N 0.360 120.821 120.570 -0.181 0.000 2.091 89 I HA -0.373 3.797 4.170 0.000 0.000 0.239 89 I C 2.332 178.374 176.117 -0.125 0.000 1.061 89 I CA 2.153 63.317 61.300 -0.226 0.000 1.317 89 I CB -0.818 37.000 38.000 -0.303 0.000 1.031 89 I HN 0.423 nan 8.210 nan 0.000 0.401 90 N N 0.826 119.475 118.700 -0.084 0.000 2.149 90 N HA -0.211 4.529 4.740 0.000 0.000 0.188 90 N C 1.820 177.318 175.510 -0.021 0.000 1.019 90 N CA 2.424 55.454 53.050 -0.034 0.000 0.857 90 N CB -0.148 38.332 38.487 -0.012 0.000 0.997 90 N HN 0.493 nan 8.380 nan 0.000 0.426 91 T N -3.067 111.467 114.554 -0.034 0.000 2.904 91 T HA 0.118 4.468 4.350 0.000 0.000 0.267 91 T C 1.879 176.583 174.700 0.007 0.000 1.059 91 T CA 0.964 63.056 62.100 -0.013 0.000 1.137 91 T CB -0.546 68.304 68.868 -0.030 0.000 0.879 91 T HN 0.223 nan 8.240 nan 0.000 0.467 92 A N 1.988 124.791 122.820 -0.029 0.000 1.898 92 A HA 0.044 4.364 4.320 0.000 0.000 0.216 92 A C 2.599 180.192 177.584 0.014 0.000 1.181 92 A CA 1.184 53.218 52.037 -0.005 0.000 0.620 92 A CB -0.604 18.344 19.000 -0.086 0.000 0.819 92 A HN 0.555 nan 8.150 nan 0.000 0.442 93 R N -0.801 119.696 120.500 -0.005 0.000 2.081 93 R HA -0.069 4.271 4.340 0.000 0.000 0.235 93 R C 1.920 178.241 176.300 0.035 0.000 1.131 93 R CA 1.596 57.701 56.100 0.009 0.000 0.960 93 R CB -0.485 29.820 30.300 0.009 0.000 0.856 93 R HN 0.529 nan 8.270 nan 0.000 0.436 94 I N -0.371 120.228 120.570 0.049 0.000 2.252 94 I HA -0.275 3.895 4.170 0.000 0.000 0.245 94 I C 2.531 178.722 176.117 0.123 0.000 1.102 94 I CA 1.330 62.669 61.300 0.067 0.000 1.385 94 I CB -0.323 37.709 38.000 0.053 0.000 1.064 94 I HN 0.182 nan 8.210 nan 0.000 0.414 95 H N 1.256 120.329 119.070 0.006 0.000 2.352 95 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 95 H C 2.121 177.482 175.328 0.055 0.000 1.097 95 H CA 1.754 57.815 56.048 0.021 0.000 1.311 95 H CB -0.277 29.477 29.762 -0.012 0.000 1.377 95 H HN 0.308 nan 8.280 nan 0.000 0.504 96 A N 0.630 123.428 122.820 -0.037 0.000 1.902 96 A HA -0.164 4.156 4.320 0.000 0.000 0.217 96 A C 2.328 179.936 177.584 0.040 0.000 1.181 96 A CA 1.616 53.598 52.037 -0.091 0.000 0.623 96 A CB -0.316 18.638 19.000 -0.076 0.000 0.818 96 A HN 0.477 nan 8.150 nan 0.000 0.443 97 Q N 0.060 119.894 119.800 0.057 0.000 2.167 97 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 97 Q C 1.663 177.710 176.000 0.078 0.000 0.970 97 Q CA 1.116 56.957 55.803 0.064 0.000 0.855 97 Q CB -0.507 28.260 28.738 0.048 0.000 0.911 97 Q HN 0.652 nan 8.270 nan 0.000 0.438 98 N N 0.114 118.878 118.700 0.108 0.000 2.142 98 N HA -0.155 4.585 4.740 0.000 0.000 0.186 98 N C 1.699 177.265 175.510 0.093 0.000 1.023 98 N CA 0.866 53.974 53.050 0.097 0.000 0.852 98 N CB -0.391 38.182 38.487 0.143 0.000 0.998 98 N HN 0.296 nan 8.380 nan 0.000 0.424 99 Y N 1.413 121.744 120.300 0.052 0.000 2.145 99 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 99 Y C 2.320 178.277 175.900 0.095 0.000 1.145 99 Y CA 1.141 59.299 58.100 0.095 0.000 1.148 99 Y CB -0.437 38.035 38.460 0.020 0.000 0.981 99 Y HN -0.033 nan 8.280 nan 0.000 0.507 100 L N 1.124 122.477 121.223 0.216 0.000 2.012 100 L HA -0.211 4.129 4.340 0.000 0.000 0.210 100 L C 2.394 179.277 176.870 0.021 0.000 1.073 100 L CA 2.191 57.112 54.840 0.135 0.000 0.748 100 L CB -1.016 41.111 42.059 0.113 0.000 0.891 100 L HN 0.234 nan 8.230 nan 0.000 0.431 101 K N -1.636 118.759 120.400 -0.007 0.000 2.097 101 K HA -0.162 4.158 4.320 0.000 0.000 0.206 101 K C 1.832 178.353 176.600 -0.131 0.000 1.049 101 K CA 1.893 58.151 56.287 -0.049 0.000 0.933 101 K CB -0.120 32.358 32.500 -0.037 0.000 0.717 101 K HN 0.430 nan 8.250 nan 0.000 0.442 102 T N -0.494 113.913 114.554 -0.245 0.000 2.812 102 T HA -0.087 4.263 4.350 0.000 0.000 0.264 102 T C 0.975 175.330 174.700 -0.575 0.000 1.042 102 T CA 1.232 63.042 62.100 -0.484 0.000 1.140 102 T CB -0.153 68.242 68.868 -0.790 0.000 0.870 102 T HN 0.257 nan 8.240 nan 0.000 0.445 103 Y N 0.436 120.576 120.300 -0.266 0.000 2.444 103 Y HA 0.397 4.947 4.550 -0.000 0.000 0.249 103 Y C 1.089 176.921 175.900 -0.114 0.000 1.134 103 Y CA -1.022 56.936 58.100 -0.235 0.000 1.261 103 Y CB -0.026 38.177 38.460 -0.428 0.000 1.143 103 Y HN 0.048 nan 8.280 nan 0.000 0.523 104 N N 1.822 120.546 118.700 0.041 0.000 2.735 104 N HA -0.217 4.523 4.740 0.000 0.000 0.248 104 N C -0.953 174.610 175.510 0.088 0.000 1.083 104 N CA 1.185 54.266 53.050 0.052 0.000 0.703 104 N CB -1.023 37.483 38.487 0.032 0.000 1.005 104 N HN 0.564 nan 8.380 nan 0.000 0.550 105 E N -0.229 120.057 120.200 0.143 0.000 2.343 105 E HA 0.206 4.556 4.350 0.000 0.000 0.278 105 E C -1.186 175.567 176.600 0.255 0.000 0.910 105 E CA -0.833 55.670 56.400 0.171 0.000 0.757 105 E CB 1.339 31.143 29.700 0.173 0.000 1.218 105 E HN 0.019 nan 8.360 nan 0.000 0.435 106 D N 1.732 122.226 120.400 0.156 0.000 2.449 106 D HA 0.039 4.679 4.640 0.000 0.000 0.236 106 D C 0.090 176.414 176.300 0.040 0.000 1.149 106 D CA 0.297 54.362 54.000 0.109 0.000 0.878 106 D CB 0.811 41.641 40.800 0.050 0.000 1.198 106 D HN 0.370 nan 8.370 nan 0.000 0.446 107 I N 2.400 122.897 120.570 -0.122 0.000 2.533 107 I HA 0.060 4.230 4.170 0.000 0.000 0.284 107 I C -2.132 173.709 176.117 -0.460 0.000 1.109 107 I CA -1.543 59.380 61.300 -0.628 0.000 1.412 107 I CB 0.763 38.382 38.000 -0.635 0.000 1.396 107 I HN 0.024 nan 8.210 nan 0.000 0.543 108 P HA -0.020 nan 4.420 nan 0.000 0.268 108 P C 0.906 178.048 177.300 -0.264 0.000 1.204 108 P CA -0.218 62.711 63.100 -0.285 0.000 0.768 108 P CB 0.810 32.364 31.700 -0.243 0.000 0.842 109 V N 3.522 123.344 119.914 -0.152 0.000 2.278 109 V HA -0.303 3.817 4.120 0.000 0.000 0.251 109 V C 2.185 178.116 176.094 -0.272 0.000 1.062 109 V CA 2.401 64.623 62.300 -0.130 0.000 1.038 109 V CB -1.080 30.770 31.823 0.046 0.000 0.646 109 V HN 0.705 nan 8.190 nan 0.000 0.447 110 E N 0.031 120.080 120.200 -0.251 0.000 2.110 110 E HA -0.217 4.133 4.350 0.000 0.000 0.193 110 E C 2.173 178.500 176.600 -0.456 0.000 0.988 110 E CA 1.587 57.694 56.400 -0.488 0.000 0.804 110 E CB -0.206 29.342 29.700 -0.254 0.000 0.745 110 E HN 0.641 nan 8.360 nan 0.000 0.458 111 I N 1.037 121.417 120.570 -0.316 0.000 2.208 111 I HA -0.273 3.897 4.170 0.000 0.000 0.245 111 I C 2.645 178.601 176.117 -0.268 0.000 1.097 111 I CA 0.876 62.020 61.300 -0.260 0.000 1.363 111 I CB -0.253 37.575 38.000 -0.287 0.000 1.051 111 I HN 0.298 nan 8.210 nan 0.000 0.413 112 L N 0.249 121.250 121.223 -0.370 0.000 2.056 112 L HA -0.165 4.175 4.340 0.000 0.000 0.207 112 L C 2.467 179.108 176.870 -0.382 0.000 1.078 112 L CA 1.234 55.882 54.840 -0.320 0.000 0.749 112 L CB -0.049 41.813 42.059 -0.327 0.000 0.901 112 L HN -0.042 nan 8.230 nan 0.000 0.433 113 V N 0.134 119.644 119.914 -0.674 0.000 2.427 113 V HA -0.250 3.870 4.120 0.000 0.000 0.248 113 V C 2.714 178.264 176.094 -0.907 0.000 1.051 113 V CA 2.035 63.714 62.300 -1.036 0.000 1.048 113 V CB -0.772 30.177 31.823 -1.457 0.000 0.666 113 V HN 0.505 nan 8.190 nan 0.000 0.456 114 R N 0.147 120.159 120.500 -0.815 0.000 2.092 114 R HA -0.193 4.147 4.340 0.000 0.000 0.231 114 R C 2.460 178.591 176.300 -0.283 0.000 1.119 114 R CA 1.648 57.374 56.100 -0.624 0.000 0.970 114 R CB -0.162 29.936 30.300 -0.337 0.000 0.864 114 R HN 0.347 nan 8.270 nan 0.000 0.440 115 R N 0.933 121.321 120.500 -0.187 0.000 2.070 115 R HA -0.051 4.289 4.340 0.000 0.000 0.233 115 R C 2.206 178.440 176.300 -0.111 0.000 1.137 115 R CA 1.499 57.531 56.100 -0.114 0.000 0.945 115 R CB -0.914 29.329 30.300 -0.095 0.000 0.845 115 R HN 0.308 nan 8.270 nan 0.000 0.430 116 L N 0.037 121.187 121.223 -0.121 0.000 2.079 116 L HA -0.173 4.167 4.340 0.000 0.000 0.210 116 L C 2.030 178.875 176.870 -0.042 0.000 1.081 116 L CA 1.727 56.519 54.840 -0.080 0.000 0.752 116 L CB -0.227 41.800 42.059 -0.054 0.000 0.896 116 L HN 0.290 nan 8.230 nan 0.000 0.433 117 S N -0.670 114.983 115.700 -0.079 0.000 2.387 117 S HA -0.159 4.311 4.470 0.000 0.000 0.226 117 S C 1.411 176.035 174.600 0.041 0.000 1.026 117 S CA 1.052 59.258 58.200 0.009 0.000 0.972 117 S CB -0.210 62.985 63.200 -0.009 0.000 0.814 117 S HN 0.451 nan 8.310 nan 0.000 0.477 118 D N 1.592 121.997 120.400 0.008 0.000 2.144 118 D HA 0.006 4.646 4.640 0.000 0.000 0.199 118 D C 1.767 178.110 176.300 0.071 0.000 0.984 118 D CA 0.690 54.715 54.000 0.042 0.000 0.834 118 D CB -0.282 40.528 40.800 0.016 0.000 0.955 118 D HN 0.345 nan 8.370 nan 0.000 0.465 119 I N 0.726 121.327 120.570 0.052 0.000 2.179 119 I HA -0.259 3.911 4.170 0.000 0.000 0.242 119 I C 2.238 178.473 176.117 0.197 0.000 1.088 119 I CA 1.113 62.479 61.300 0.111 0.000 1.357 119 I CB -0.089 37.919 38.000 0.012 0.000 1.051 119 I HN -0.046 nan 8.210 nan 0.000 0.409 120 K N 0.168 120.626 120.400 0.096 0.000 2.026 120 K HA -0.242 4.078 4.320 0.000 0.000 0.208 120 K C 2.206 178.916 176.600 0.183 0.000 1.048 120 K CA 1.175 57.550 56.287 0.148 0.000 0.929 120 K CB -0.276 32.277 32.500 0.088 0.000 0.713 120 K HN 0.247 nan 8.250 nan 0.000 0.439 121 Q N 0.778 120.652 119.800 0.123 0.000 2.112 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 121 Q C 2.062 178.084 176.000 0.036 0.000 0.987 121 Q CA 2.149 58.001 55.803 0.081 0.000 0.858 121 Q CB -0.471 28.312 28.738 0.075 0.000 0.905 121 Q HN 0.430 nan 8.270 nan 0.000 0.420 122 G N -0.489 108.348 108.800 0.062 0.000 2.459 122 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 122 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 122 G C 0.982 175.680 174.900 -0.336 0.000 1.183 122 G CA 0.892 45.903 45.100 -0.149 0.000 0.776 122 G HN 0.425 nan 8.290 nan 0.000 0.552 123 Y N 1.058 121.280 120.300 -0.130 0.000 2.716 123 Y HA 0.014 4.564 4.550 -0.000 0.000 0.302 123 Y C 2.906 178.721 175.900 -0.143 0.000 1.160 123 Y CA 1.256 59.290 58.100 -0.109 0.000 1.362 123 Y CB -0.170 38.295 38.460 0.008 0.000 0.988 123 Y HN 0.140 nan 8.280 nan 0.000 0.546 124 T N -1.705 112.827 114.554 -0.036 0.000 3.037 124 T HA -0.045 4.305 4.350 0.000 0.000 0.252 124 T C 1.671 176.273 174.700 -0.164 0.000 1.073 124 T CA 0.628 62.681 62.100 -0.078 0.000 1.091 124 T CB 0.212 69.054 68.868 -0.043 0.000 0.935 124 T HN 0.338 nan 8.240 nan 0.000 0.488 125 Q N 0.196 119.847 119.800 -0.248 0.000 2.280 125 Q HA 0.111 4.451 4.340 0.000 0.000 0.228 125 Q C -0.484 175.443 176.000 -0.121 0.000 0.857 125 Q CA -0.048 55.645 55.803 -0.184 0.000 0.939 125 Q CB 0.532 29.221 28.738 -0.080 0.000 1.114 125 Q HN 0.739 nan 8.270 nan 0.000 0.514 126 H N -5.268 113.766 119.070 -0.060 0.000 3.037 126 H HA 0.551 5.107 4.556 0.000 0.000 0.336 126 H C 0.218 175.474 175.328 -0.119 0.000 1.323 126 H CA -0.343 55.661 56.048 -0.073 0.000 1.159 126 H CB 0.818 30.543 29.762 -0.061 0.000 1.882 126 H HN 0.014 nan 8.280 nan 0.000 0.535 127 G N -0.424 108.422 108.800 0.077 0.000 2.238 127 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 127 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 127 G C 1.325 176.197 174.900 -0.046 0.000 0.996 127 G CA 0.741 45.833 45.100 -0.014 0.000 0.632 127 G HN 2.027 nan 8.290 nan 0.000 0.503 128 G N -0.262 108.516 108.800 -0.037 0.000 2.233 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.270 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.270 128 G C 0.371 175.256 174.900 -0.024 0.000 1.011 128 G CA 1.099 46.185 45.100 -0.023 0.000 0.762 128 G HN 1.369 nan 8.290 nan 0.000 0.511 129 L N -0.452 120.746 121.223 -0.041 0.000 2.334 129 L HA 0.602 4.942 4.340 0.000 0.000 0.270 129 L C 1.373 178.262 176.870 0.032 0.000 1.018 129 L CA -1.419 53.418 54.840 -0.005 0.000 0.811 129 L CB 1.173 43.231 42.059 -0.002 0.000 1.271 129 L HN 0.426 nan 8.230 nan 0.000 0.443 130 R N 0.897 121.405 120.500 0.012 0.000 2.679 130 R HA 0.406 4.746 4.340 0.000 0.000 0.269 130 R C -2.617 173.658 176.300 -0.042 0.000 1.076 130 R CA -1.256 54.838 56.100 -0.010 0.000 1.160 130 R CB -0.348 29.930 30.300 -0.037 0.000 1.054 130 R HN 0.228 nan 8.270 nan 0.000 0.507 131 P HA 0.165 nan 4.420 nan 0.000 0.278 131 P C -0.993 176.178 177.300 -0.215 0.000 1.266 131 P CA -0.574 62.482 63.100 -0.073 0.000 0.807 131 P CB 0.346 32.065 31.700 0.031 0.000 1.094 132 F N -0.398 119.446 119.950 -0.177 0.000 2.456 132 F HA 0.360 4.887 4.527 0.000 0.000 0.358 132 F C 1.730 177.452 175.800 -0.129 0.000 1.095 132 F CA 0.170 58.065 58.000 -0.176 0.000 1.216 132 F CB -0.099 38.769 39.000 -0.220 0.000 1.125 132 F HN 0.259 nan 8.300 nan 0.000 0.549 133 G N 3.249 112.071 108.800 0.037 0.000 3.343 133 G HA2 0.457 4.417 3.960 0.000 0.000 0.264 133 G HA3 0.457 4.417 3.960 0.000 0.000 0.264 133 G C -0.830 174.032 174.900 -0.063 0.000 0.884 133 G CA -0.118 44.978 45.100 -0.007 0.000 1.916 133 G HN 0.441 nan 8.290 nan 0.000 0.618 134 V N -0.125 119.713 119.914 -0.126 0.000 2.971 134 V HA 0.654 4.774 4.120 0.000 0.000 0.309 134 V C -0.343 175.501 176.094 -0.417 0.000 1.130 134 V CA -0.817 61.286 62.300 -0.329 0.000 0.964 134 V CB 2.387 33.889 31.823 -0.534 0.000 1.029 134 V HN 0.321 nan 8.190 nan 0.000 0.427 135 S N 2.252 117.658 115.700 -0.490 0.000 2.538 135 S HA 0.829 5.299 4.470 0.000 0.000 0.288 135 S C -1.240 173.059 174.600 -0.501 0.000 1.108 135 S CA -0.349 57.628 58.200 -0.370 0.000 0.971 135 S CB 1.190 64.283 63.200 -0.179 0.000 1.041 135 S HN 0.470 nan 8.310 nan 0.000 0.483 136 F N 1.976 121.843 119.950 -0.139 0.000 2.546 136 F HA 0.618 5.145 4.527 0.000 0.000 0.320 136 F C -0.045 175.577 175.800 -0.298 0.000 1.076 136 F CA -0.935 56.865 58.000 -0.332 0.000 0.928 136 F CB 1.353 39.914 39.000 -0.731 0.000 1.189 136 F HN 0.284 nan 8.300 nan 0.000 0.465 137 I N 2.935 123.459 120.570 -0.077 0.000 2.389 137 I HA 0.269 4.439 4.170 0.000 0.000 0.288 137 I C -1.282 174.791 176.117 -0.074 0.000 0.999 137 I CA -0.731 60.563 61.300 -0.010 0.000 1.129 137 I CB 1.206 39.192 38.000 -0.023 0.000 1.288 137 I HN 0.461 nan 8.210 nan 0.000 0.444 138 Y N 4.959 125.360 120.300 0.167 0.000 2.328 138 Y HA 0.644 5.194 4.550 0.000 0.000 0.337 138 Y C 0.405 176.383 175.900 0.130 0.000 1.008 138 Y CA -0.790 57.389 58.100 0.131 0.000 1.129 138 Y CB 1.633 40.189 38.460 0.160 0.000 1.185 138 Y HN 0.549 nan 8.280 nan 0.000 0.476 139 A N 2.671 125.624 122.820 0.222 0.000 2.311 139 A HA 0.863 5.183 4.320 0.000 0.000 0.306 139 A C -0.053 177.642 177.584 0.186 0.000 1.189 139 A CA -0.118 52.020 52.037 0.170 0.000 0.791 139 A CB 0.425 19.478 19.000 0.087 0.000 1.172 139 A HN 0.898 nan 8.150 nan 0.000 0.481 140 G N 0.048 108.976 108.800 0.213 0.000 2.684 140 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 140 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 140 G C -2.006 173.027 174.900 0.223 0.000 1.425 140 G CA -0.481 44.738 45.100 0.198 0.000 0.822 140 G HN 1.064 nan 8.290 nan 0.000 0.482 141 Y N 0.988 121.308 120.300 0.033 0.000 2.457 141 Y HA 0.594 5.144 4.550 -0.000 0.000 0.343 141 Y C -1.312 174.541 175.900 -0.078 0.000 0.994 141 Y CA -0.881 57.163 58.100 -0.093 0.000 1.031 141 Y CB 2.211 40.509 38.460 -0.270 0.000 1.246 141 Y HN 0.894 nan 8.280 nan 0.000 0.449 142 D N 1.839 121.680 120.400 -0.931 0.000 2.579 142 D HA 0.191 4.831 4.640 0.000 0.000 0.257 142 D C -0.363 175.427 176.300 -0.850 0.000 1.176 142 D CA -0.618 53.016 54.000 -0.609 0.000 0.914 142 D CB 1.031 41.674 40.800 -0.262 0.000 1.431 142 D HN 0.453 nan 8.370 nan 0.000 0.454 143 D N -0.457 119.708 120.400 -0.392 0.000 2.363 143 D HA -0.140 4.500 4.640 0.000 0.000 0.220 143 D C 1.089 177.246 176.300 -0.238 0.000 0.994 143 D CA 0.263 54.111 54.000 -0.254 0.000 0.890 143 D CB -0.031 40.722 40.800 -0.079 0.000 0.906 143 D HN 0.451 nan 8.370 nan 0.000 0.530 144 R N -0.120 120.218 120.500 -0.270 0.000 2.334 144 R HA 0.275 4.615 4.340 0.000 0.000 0.216 144 R C 0.529 176.552 176.300 -0.462 0.000 0.905 144 R CA 0.257 56.151 56.100 -0.343 0.000 1.064 144 R CB 0.268 30.353 30.300 -0.358 0.000 1.046 144 R HN 0.252 nan 8.270 nan 0.000 0.508 145 G N -0.808 107.835 108.800 -0.262 0.000 2.933 145 G HA2 0.152 4.112 3.960 0.000 0.000 0.203 145 G HA3 0.152 4.112 3.960 0.000 0.000 0.203 145 G C -1.473 173.258 174.900 -0.282 0.000 1.170 145 G CA -0.653 44.206 45.100 -0.402 0.000 0.880 145 G HN 0.067 nan 8.290 nan 0.000 0.573 146 Y N 1.708 122.139 120.300 0.218 0.000 2.442 146 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 146 Y C 0.919 176.859 175.900 0.067 0.000 1.129 146 Y CA 0.492 58.716 58.100 0.206 0.000 1.365 146 Y CB 0.721 39.305 38.460 0.206 0.000 1.233 146 Y HN 0.224 nan 8.280 nan 0.000 0.529 147 Q N 2.435 122.337 119.800 0.171 0.000 2.397 147 Q HA 0.645 4.985 4.340 0.000 0.000 0.275 147 Q C -1.846 174.126 176.000 -0.046 0.000 1.090 147 Q CA -1.252 54.529 55.803 -0.037 0.000 0.809 147 Q CB 2.953 31.640 28.738 -0.085 0.000 1.362 147 Q HN 0.489 nan 8.270 nan 0.000 0.431 148 L N 2.086 123.171 121.223 -0.229 0.000 2.406 148 L HA 0.541 4.881 4.340 0.000 0.000 0.272 148 L C -1.975 174.805 176.870 -0.150 0.000 0.980 148 L CA -0.230 54.573 54.840 -0.062 0.000 0.831 148 L CB 1.133 43.204 42.059 0.020 0.000 1.253 148 L HN 0.568 nan 8.230 nan 0.000 0.406 149 Y N 1.848 122.326 120.300 0.297 0.000 2.630 149 Y HA 0.808 5.358 4.550 -0.000 0.000 0.337 149 Y C 0.209 176.424 175.900 0.525 0.000 1.051 149 Y CA -0.792 57.542 58.100 0.390 0.000 1.121 149 Y CB 2.541 41.153 38.460 0.253 0.000 1.299 149 Y HN 0.458 nan 8.280 nan 0.000 0.498 150 T N 1.340 116.351 114.554 0.761 0.000 2.993 150 T HA 0.581 4.931 4.350 0.000 0.000 0.312 150 T C -1.524 173.512 174.700 0.559 0.000 1.115 150 T CA -0.766 61.668 62.100 0.558 0.000 1.027 150 T CB 0.625 69.714 68.868 0.369 0.000 1.116 150 T HN 0.711 nan 8.240 nan 0.000 0.464 151 S N 3.303 119.297 115.700 0.489 0.000 2.548 151 S HA 0.853 5.323 4.470 0.000 0.000 0.286 151 S C -0.697 174.028 174.600 0.208 0.000 1.098 151 S CA -0.952 57.495 58.200 0.411 0.000 0.930 151 S CB 1.642 65.162 63.200 0.533 0.000 1.070 151 S HN 0.876 nan 8.310 nan 0.000 0.480 152 N N 0.175 118.962 118.700 0.145 0.000 2.701 152 N HA 0.656 5.396 4.740 0.000 0.000 0.290 152 N C -2.723 172.812 175.510 0.042 0.000 1.338 152 N CA -2.186 50.890 53.050 0.042 0.000 0.799 152 N CB 0.109 38.621 38.487 0.041 0.000 1.491 152 N HN 0.227 nan 8.380 nan 0.000 0.540 153 P HA -0.243 nan 4.420 nan 0.000 0.217 153 P C 1.058 178.393 177.300 0.058 0.000 1.148 153 P CA 2.005 65.127 63.100 0.035 0.000 0.834 153 P CB 0.006 31.718 31.700 0.020 0.000 0.783 154 S N -1.811 113.920 115.700 0.052 0.000 2.402 154 S HA 0.023 4.493 4.470 0.000 0.000 0.229 154 S C 1.761 176.405 174.600 0.074 0.000 1.021 154 S CA 1.236 59.467 58.200 0.050 0.000 0.974 154 S CB -1.309 61.918 63.200 0.045 0.000 0.800 154 S HN 0.311 nan 8.310 nan 0.000 0.484 155 G N 1.081 109.943 108.800 0.102 0.000 2.163 155 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 155 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 155 G C -0.199 174.802 174.900 0.169 0.000 0.991 155 G CA 0.019 45.194 45.100 0.125 0.000 0.653 155 G HN 0.730 nan 8.290 nan 0.000 0.518 156 N N -0.146 118.652 118.700 0.162 0.000 2.487 156 N HA 0.684 5.424 4.740 0.000 0.000 0.292 156 N C -0.307 175.364 175.510 0.267 0.000 1.108 156 N CA -0.616 52.533 53.050 0.165 0.000 0.956 156 N CB 0.833 39.373 38.487 0.088 0.000 1.176 156 N HN 0.508 nan 8.380 nan 0.000 0.484 157 Y N -0.786 119.564 120.300 0.084 0.000 2.562 157 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 157 Y C -1.174 174.804 175.900 0.130 0.000 1.045 157 Y CA -0.885 57.295 58.100 0.133 0.000 1.028 157 Y CB 1.386 39.885 38.460 0.065 0.000 1.297 157 Y HN 0.439 nan 8.280 nan 0.000 0.463 158 T N -0.576 114.127 114.554 0.248 0.000 2.853 158 T HA 0.738 5.088 4.350 0.000 0.000 0.311 158 T C -0.353 174.419 174.700 0.120 0.000 1.307 158 T CA -0.487 61.627 62.100 0.023 0.000 1.019 158 T CB 1.275 70.067 68.868 -0.126 0.000 1.264 158 T HN 1.321 nan 8.240 nan 0.000 0.497 159 G N -0.304 108.365 108.800 -0.219 0.000 2.400 159 G HA2 0.611 4.571 3.960 0.000 0.000 0.301 159 G HA3 0.611 4.571 3.960 0.000 0.000 0.301 159 G C -1.665 172.810 174.900 -0.708 0.000 1.154 159 G CA -0.920 43.958 45.100 -0.370 0.000 0.852 159 G HN 0.675 nan 8.290 nan 0.000 0.511 160 W N -0.254 120.946 121.300 -0.166 0.000 3.029 160 W HA 0.529 5.189 4.660 0.000 0.000 0.339 160 W C 0.914 177.328 176.519 -0.175 0.000 1.198 160 W CA -0.878 56.383 57.345 -0.140 0.000 1.148 160 W CB 2.186 31.580 29.460 -0.109 0.000 1.451 160 W HN 0.458 nan 8.180 nan 0.000 0.564 161 K N 1.029 121.457 120.400 0.047 0.000 2.202 161 K HA 0.505 4.825 4.320 0.000 0.000 0.201 161 K C 0.251 176.642 176.600 -0.349 0.000 1.051 161 K CA 0.667 56.857 56.287 -0.163 0.000 0.977 161 K CB 0.552 32.904 32.500 -0.248 0.000 0.792 161 K HN 0.321 nan 8.250 nan 0.000 0.469 162 A N 1.160 123.821 122.820 -0.266 0.000 2.566 162 A HA 0.699 5.019 4.320 0.000 0.000 0.297 162 A C -1.542 175.935 177.584 -0.178 0.000 1.059 162 A CA -0.613 51.261 52.037 -0.271 0.000 0.691 162 A CB 1.339 20.064 19.000 -0.458 0.000 1.282 162 A HN 0.163 nan 8.150 nan 0.000 0.401 163 I N 0.652 121.081 120.570 -0.235 0.000 2.961 163 I HA 0.626 4.796 4.170 0.000 0.000 0.303 163 I C -0.892 175.039 176.117 -0.311 0.000 1.505 163 I CA -0.148 60.904 61.300 -0.414 0.000 0.964 163 I CB 2.286 39.791 38.000 -0.825 0.000 1.348 163 I HN 1.121 nan 8.210 nan 0.000 0.508 164 S N 3.964 119.462 115.700 -0.336 0.000 2.595 164 S HA 0.920 5.390 4.470 0.000 0.000 0.281 164 S C -1.061 173.403 174.600 -0.227 0.000 1.117 164 S CA -0.483 57.582 58.200 -0.226 0.000 0.873 164 S CB 1.855 64.956 63.200 -0.166 0.000 1.108 164 S HN 1.024 nan 8.310 nan 0.000 0.477 165 V N -1.811 118.006 119.914 -0.162 0.000 3.114 165 V HA 1.028 5.148 4.120 0.000 0.000 0.308 165 V C 0.552 176.581 176.094 -0.109 0.000 1.168 165 V CA 0.138 62.355 62.300 -0.140 0.000 1.015 165 V CB 0.656 32.403 31.823 -0.127 0.000 1.050 165 V HN 2.366 nan 8.190 nan 0.000 0.433 166 G N 1.222 109.960 108.800 -0.103 0.000 2.443 166 G HA2 0.416 4.376 3.960 0.000 0.000 0.209 166 G HA3 0.416 4.376 3.960 0.000 0.000 0.209 166 G C 0.141 174.987 174.900 -0.090 0.000 1.176 166 G CA -0.075 44.973 45.100 -0.086 0.000 1.074 166 G HN 2.364 nan 8.290 nan 0.000 0.577 167 A N -0.211 122.568 122.820 -0.069 0.000 2.302 167 A HA 0.625 4.945 4.320 0.000 0.000 0.285 167 A C 1.039 178.589 177.584 -0.057 0.000 1.105 167 A CA 0.877 52.876 52.037 -0.065 0.000 0.816 167 A CB 0.021 19.005 19.000 -0.027 0.000 1.067 167 A HN 1.905 nan 8.150 nan 0.000 0.489 168 N N 0.266 118.934 118.700 -0.053 0.000 2.721 168 N HA -0.197 4.543 4.740 0.000 0.000 0.249 168 N C 1.010 176.486 175.510 -0.056 0.000 1.072 168 N CA 1.442 54.466 53.050 -0.044 0.000 0.710 168 N CB -1.923 36.547 38.487 -0.029 0.000 0.993 168 N HN 1.018 nan 8.380 nan 0.000 0.547 169 T N -4.618 109.892 114.554 -0.074 0.000 2.821 169 T HA -0.097 4.253 4.350 0.000 0.000 0.267 169 T C 1.859 176.510 174.700 -0.082 0.000 1.046 169 T CA 1.534 63.579 62.100 -0.093 0.000 1.139 169 T CB -0.093 68.705 68.868 -0.117 0.000 0.871 169 T HN 0.265 nan 8.240 nan 0.000 0.454 170 S N 1.625 117.287 115.700 -0.063 0.000 2.353 170 S HA -0.040 4.430 4.470 0.000 0.000 0.222 170 S C 2.500 177.078 174.600 -0.037 0.000 1.035 170 S CA 1.468 59.640 58.200 -0.046 0.000 1.025 170 S CB -1.043 62.137 63.200 -0.033 0.000 0.902 170 S HN 0.742 nan 8.310 nan 0.000 0.440 171 A N 1.437 124.238 122.820 -0.032 0.000 1.883 171 A HA 0.125 4.445 4.320 0.000 0.000 0.217 171 A C 2.484 180.052 177.584 -0.027 0.000 1.186 171 A CA 2.075 54.099 52.037 -0.023 0.000 0.624 171 A CB -1.471 17.518 19.000 -0.018 0.000 0.822 171 A HN 0.789 nan 8.150 nan 0.000 0.444 172 A N -1.456 121.340 122.820 -0.039 0.000 1.933 172 A HA -0.189 4.131 4.320 0.000 0.000 0.218 172 A C 2.147 179.699 177.584 -0.054 0.000 1.175 172 A CA 2.116 54.126 52.037 -0.045 0.000 0.628 172 A CB -0.481 18.482 19.000 -0.061 0.000 0.814 172 A HN 0.493 nan 8.150 nan 0.000 0.444 173 Q N -0.532 119.226 119.800 -0.069 0.000 2.079 173 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 173 Q C 2.137 178.119 176.000 -0.031 0.000 0.974 173 Q CA 2.286 58.044 55.803 -0.074 0.000 0.840 173 Q CB -0.885 27.798 28.738 -0.092 0.000 0.898 173 Q HN 0.604 nan 8.270 nan 0.000 0.430 174 T N 0.713 115.255 114.554 -0.019 0.000 2.708 174 T HA -0.106 4.244 4.350 0.000 0.000 0.266 174 T C 1.653 176.358 174.700 0.008 0.000 1.037 174 T CA 1.314 63.414 62.100 -0.000 0.000 1.146 174 T CB -0.244 68.624 68.868 -0.001 0.000 0.865 174 T HN 0.232 nan 8.240 nan 0.000 0.435 175 L N 0.248 121.472 121.223 0.002 0.000 2.141 175 L HA -0.010 4.330 4.340 0.000 0.000 0.209 175 L C 2.393 179.278 176.870 0.025 0.000 1.094 175 L CA 0.970 55.818 54.840 0.012 0.000 0.763 175 L CB -0.583 41.480 42.059 0.006 0.000 0.908 175 L HN 0.265 nan 8.230 nan 0.000 0.437 176 L N -0.715 120.518 121.223 0.016 0.000 2.068 176 L HA -0.156 4.184 4.340 0.000 0.000 0.204 176 L C 2.501 179.417 176.870 0.076 0.000 1.076 176 L CA 0.949 55.810 54.840 0.036 0.000 0.753 176 L CB -0.381 41.666 42.059 -0.019 0.000 0.910 176 L HN 0.287 nan 8.230 nan 0.000 0.439 177 Q N -0.204 119.628 119.800 0.053 0.000 2.541 177 Q HA -0.166 4.174 4.340 0.000 0.000 0.215 177 Q C 1.979 178.028 176.000 0.082 0.000 0.977 177 Q CA 0.838 56.688 55.803 0.078 0.000 0.934 177 Q CB 0.173 28.944 28.738 0.056 0.000 0.988 177 Q HN 0.479 nan 8.270 nan 0.000 0.521 178 M N -1.016 118.626 119.600 0.070 0.000 2.615 178 M HA 0.007 4.487 4.480 0.000 0.000 0.262 178 M C 0.032 176.368 176.300 0.061 0.000 1.198 178 M CA 0.767 56.100 55.300 0.056 0.000 1.165 178 M CB 0.889 33.511 32.600 0.038 0.000 1.310 178 M HN 0.042 nan 8.290 nan 0.000 0.494 179 D N -0.866 119.582 120.400 0.080 0.000 2.503 179 D HA 0.073 4.713 4.640 0.000 0.000 0.218 179 D C -0.790 175.567 176.300 0.095 0.000 1.183 179 D CA -0.064 53.977 54.000 0.069 0.000 0.827 179 D CB 0.382 41.215 40.800 0.054 0.000 1.034 179 D HN 0.216 nan 8.370 nan 0.000 0.510 180 Y N 3.270 123.580 120.300 0.017 0.000 2.319 180 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 180 Y C -0.013 175.899 175.900 0.020 0.000 1.133 180 Y CA -0.593 57.519 58.100 0.020 0.000 1.265 180 Y CB 0.638 39.114 38.460 0.027 0.000 1.218 180 Y HN -0.230 nan 8.280 nan 0.000 0.508 181 K N 3.526 123.440 120.400 -0.811 0.000 2.507 181 K HA 0.345 4.665 4.320 0.000 0.000 0.251 181 K C -0.464 175.684 176.600 -0.754 0.000 0.943 181 K CA -0.819 55.126 56.287 -0.570 0.000 0.794 181 K CB 1.861 34.205 32.500 -0.261 0.000 1.188 181 K HN 0.429 nan 8.250 nan 0.000 0.428 182 D N 2.026 122.154 120.400 -0.452 0.000 2.220 182 D HA -0.243 4.397 4.640 0.000 0.000 0.198 182 D C 0.472 176.682 176.300 -0.151 0.000 1.001 182 D CA 2.139 56.012 54.000 -0.212 0.000 0.875 182 D CB -0.121 40.656 40.800 -0.039 0.000 0.921 182 D HN 0.852 nan 8.370 nan 0.000 0.454 183 D N -1.135 119.173 120.400 -0.154 0.000 2.460 183 D HA 0.052 4.692 4.640 0.000 0.000 0.229 183 D C 0.498 176.741 176.300 -0.094 0.000 1.170 183 D CA -0.229 53.719 54.000 -0.087 0.000 0.827 183 D CB -0.383 40.382 40.800 -0.058 0.000 0.973 183 D HN 0.099 nan 8.370 nan 0.000 0.496 184 M N 0.357 119.868 119.600 -0.148 0.000 2.232 184 M HA 0.097 4.577 4.480 0.000 0.000 0.321 184 M C 0.644 176.923 176.300 -0.036 0.000 1.101 184 M CA 0.134 55.374 55.300 -0.100 0.000 1.181 184 M CB 0.803 33.335 32.600 -0.114 0.000 1.432 184 M HN -0.078 nan 8.290 nan 0.000 0.457 185 K N 1.120 121.510 120.400 -0.017 0.000 2.208 185 K HA 0.290 4.610 4.320 0.000 0.000 0.247 185 K C 0.443 177.048 176.600 0.008 0.000 0.953 185 K CA -0.401 55.884 56.287 -0.005 0.000 0.837 185 K CB 1.752 34.253 32.500 0.001 0.000 1.131 185 K HN 0.546 nan 8.250 nan 0.000 0.431 186 V N 2.972 122.886 119.914 -0.001 0.000 2.236 186 V HA -0.362 3.758 4.120 0.000 0.000 0.255 186 V C 1.343 177.470 176.094 0.056 0.000 1.068 186 V CA 2.672 64.980 62.300 0.013 0.000 1.044 186 V CB -0.515 31.314 31.823 0.010 0.000 0.653 186 V HN 0.805 nan 8.190 nan 0.000 0.448 187 D N -0.509 119.926 120.400 0.059 0.000 2.182 187 D HA -0.161 4.479 4.640 0.000 0.000 0.201 187 D C 1.822 178.157 176.300 0.058 0.000 0.986 187 D CA 1.299 55.341 54.000 0.070 0.000 0.847 187 D CB -0.287 40.546 40.800 0.054 0.000 0.942 187 D HN 0.498 nan 8.370 nan 0.000 0.467 188 D N 0.036 120.462 120.400 0.043 0.000 2.097 188 D HA -0.064 4.576 4.640 0.000 0.000 0.197 188 D C 2.122 178.458 176.300 0.060 0.000 0.984 188 D CA 1.289 55.311 54.000 0.036 0.000 0.826 188 D CB -0.477 40.331 40.800 0.013 0.000 0.973 188 D HN 0.178 nan 8.370 nan 0.000 0.460 189 A N 0.896 123.759 122.820 0.073 0.000 1.902 189 A HA -0.147 4.173 4.320 0.000 0.000 0.217 189 A C 2.378 180.029 177.584 0.112 0.000 1.181 189 A CA 0.903 52.999 52.037 0.098 0.000 0.623 189 A CB -0.788 18.266 19.000 0.089 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.443 190 I N -0.795 119.855 120.570 0.134 0.000 2.264 190 I HA -0.278 3.892 4.170 0.000 0.000 0.248 190 I C 2.591 178.800 176.117 0.154 0.000 1.111 190 I CA 1.948 63.383 61.300 0.225 0.000 1.382 190 I CB -0.298 37.827 38.000 0.208 0.000 1.060 190 I HN 0.544 nan 8.210 nan 0.000 0.418 191 E N 1.028 121.279 120.200 0.085 0.000 2.076 191 E HA -0.176 4.174 4.350 0.000 0.000 0.190 191 E C 2.405 179.040 176.600 0.058 0.000 0.979 191 E CA 0.540 56.970 56.400 0.049 0.000 0.807 191 E CB 0.097 29.816 29.700 0.032 0.000 0.761 191 E HN 0.412 nan 8.360 nan 0.000 0.454 192 L N 0.446 121.711 121.223 0.070 0.000 2.079 192 L HA -0.183 4.157 4.340 0.000 0.000 0.210 192 L C 2.379 179.289 176.870 0.068 0.000 1.081 192 L CA 1.358 56.239 54.840 0.069 0.000 0.752 192 L CB -0.373 41.742 42.059 0.093 0.000 0.896 192 L HN 0.220 nan 8.230 nan 0.000 0.433 193 A N 0.188 123.061 122.820 0.089 0.000 1.845 193 A HA -0.218 4.102 4.320 0.000 0.000 0.215 193 A C 2.107 179.750 177.584 0.097 0.000 1.195 193 A CA 1.623 53.714 52.037 0.089 0.000 0.616 193 A CB -0.841 18.236 19.000 0.128 0.000 0.832 193 A HN 0.459 nan 8.150 nan 0.000 0.443 194 L N -0.689 120.603 121.223 0.116 0.000 2.131 194 L HA -0.197 4.143 4.340 0.000 0.000 0.210 194 L C 2.524 179.413 176.870 0.033 0.000 1.092 194 L CA 1.252 56.130 54.840 0.063 0.000 0.759 194 L CB -0.470 41.586 42.059 -0.006 0.000 0.903 194 L HN 0.290 nan 8.230 nan 0.000 0.435 195 K N -0.333 120.085 120.400 0.031 0.000 2.057 195 K HA -0.070 4.250 4.320 0.000 0.000 0.206 195 K C 2.124 178.735 176.600 0.019 0.000 1.050 195 K CA 1.614 57.914 56.287 0.021 0.000 0.935 195 K CB -0.672 31.841 32.500 0.022 0.000 0.715 195 K HN 0.298 nan 8.250 nan 0.000 0.439 196 T N 2.808 117.375 114.554 0.022 0.000 2.674 196 T HA -0.096 4.254 4.350 0.000 0.000 0.265 196 T C 2.147 176.850 174.700 0.006 0.000 1.039 196 T CA 1.090 63.197 62.100 0.011 0.000 1.150 196 T CB -0.359 68.511 68.868 0.005 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.427 197 L N 0.844 122.074 121.223 0.012 0.000 2.013 197 L HA -0.174 4.166 4.340 0.000 0.000 0.212 197 L C 2.928 179.803 176.870 0.008 0.000 1.073 197 L CA 1.270 56.116 54.840 0.009 0.000 0.753 197 L CB -0.713 41.360 42.059 0.024 0.000 0.890 197 L HN 0.277 nan 8.230 nan 0.000 0.432 198 S N -0.406 115.301 115.700 0.011 0.000 2.387 198 S HA -0.225 4.245 4.470 0.000 0.000 0.230 198 S C 1.904 176.507 174.600 0.005 0.000 1.035 198 S CA 1.603 59.808 58.200 0.008 0.000 1.014 198 S CB -0.053 63.152 63.200 0.009 0.000 0.836 198 S HN 0.359 nan 8.310 nan 0.000 0.466 199 K N 0.505 120.907 120.400 0.005 0.000 2.361 199 K HA 0.044 4.364 4.320 0.000 0.000 0.196 199 K C 1.107 177.706 176.600 -0.001 0.000 1.039 199 K CA 0.806 57.095 56.287 0.003 0.000 1.001 199 K CB 0.144 32.646 32.500 0.003 0.000 0.795 199 K HN 0.565 nan 8.250 nan 0.000 0.495 203 D N 1.004 121.404 120.400 0.001 0.000 2.355 203 D HA 0.063 4.703 4.640 0.000 0.000 0.218 203 D C 1.496 177.797 176.300 0.001 0.000 1.004 203 D CA 0.677 54.679 54.000 0.003 0.000 0.880 203 D CB 0.528 41.332 40.800 0.006 0.000 0.911 203 D HN 0.343 nan 8.370 nan 0.000 0.528 204 S N 0.300 116.000 115.700 0.000 0.000 2.306 204 S HA 0.128 4.598 4.470 0.000 0.000 0.173 204 S C 0.562 175.163 174.600 0.001 0.000 1.105 204 S CA -0.040 58.160 58.200 -0.001 0.000 1.383 204 S CB 0.447 63.645 63.200 -0.003 0.000 0.808 204 S HN 0.092 nan 8.310 nan 0.000 0.424 205 L N 2.737 123.970 121.223 0.016 0.000 2.492 205 L HA 0.406 4.746 4.340 0.000 0.000 0.258 205 L C -0.504 176.387 176.870 0.034 0.000 1.028 205 L CA -0.077 54.773 54.840 0.017 0.000 0.900 205 L CB 0.737 42.804 42.059 0.014 0.000 1.191 205 L HN 0.475 nan 8.230 nan 0.000 0.459 206 T N -0.764 113.815 114.554 0.041 0.000 2.934 206 T HA 0.270 4.620 4.350 0.000 0.000 0.283 206 T C 1.235 175.993 174.700 0.096 0.000 1.005 206 T CA 0.027 62.188 62.100 0.101 0.000 1.041 206 T CB 0.772 69.700 68.868 0.101 0.000 1.042 206 T HN 0.463 nan 8.240 nan 0.000 0.505 207 Y N 1.244 121.537 120.300 -0.012 0.000 2.207 207 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 207 Y C 1.825 177.727 175.900 0.005 0.000 1.156 207 Y CA 1.513 59.608 58.100 -0.008 0.000 1.182 207 Y CB -1.336 37.120 38.460 -0.006 0.000 0.979 207 Y HN 0.722 nan 8.280 nan 0.000 0.521 208 D N 0.810 120.590 120.400 -1.033 0.000 2.384 208 D HA -0.185 4.455 4.640 0.000 0.000 0.222 208 D C 0.915 177.029 176.300 -0.311 0.000 0.976 208 D CA 0.862 54.389 54.000 -0.788 0.000 0.915 208 D CB -0.369 40.001 40.800 -0.716 0.000 0.896 208 D HN 0.529 nan 8.370 nan 0.000 0.523 209 R N -0.285 120.102 120.500 -0.188 0.000 2.613 209 R HA 0.432 4.772 4.340 0.000 0.000 0.361 209 R C -0.276 175.996 176.300 -0.045 0.000 1.072 209 R CA -0.190 55.854 56.100 -0.093 0.000 1.089 209 R CB 0.804 31.067 30.300 -0.062 0.000 1.343 209 R HN 0.091 nan 8.270 nan 0.000 0.571 210 L N -0.071 121.130 121.223 -0.036 0.000 2.376 210 L HA 0.485 4.825 4.340 0.000 0.000 0.258 210 L C -0.648 176.247 176.870 0.042 0.000 1.013 210 L CA -0.865 53.987 54.840 0.021 0.000 0.822 210 L CB 2.779 44.872 42.059 0.057 0.000 1.388 210 L HN -0.013 nan 8.230 nan 0.000 0.413 211 E N 1.067 121.306 120.200 0.063 0.000 2.272 211 E HA 0.540 4.890 4.350 0.000 0.000 0.269 211 E C -1.796 174.864 176.600 0.100 0.000 0.877 211 E CA -0.550 55.885 56.400 0.060 0.000 0.755 211 E CB 3.173 32.867 29.700 -0.010 0.000 1.192 211 E HN 0.212 nan 8.360 nan 0.000 0.422 212 F N 1.261 121.137 119.950 -0.123 0.000 2.588 212 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 212 F C -1.113 174.533 175.800 -0.257 0.000 1.069 212 F CA -0.401 57.413 58.000 -0.309 0.000 0.931 212 F CB 2.022 40.650 39.000 -0.620 0.000 1.260 212 F HN 0.558 nan 8.300 nan 0.000 0.465 213 A N 1.627 124.106 122.820 -0.568 0.000 2.589 213 A HA 0.734 5.054 4.320 0.000 0.000 0.296 213 A C -1.190 176.266 177.584 -0.213 0.000 1.062 213 A CA -0.272 51.661 52.037 -0.172 0.000 0.686 213 A CB 1.500 20.432 19.000 -0.113 0.000 1.282 213 A HN 0.896 nan 8.150 nan 0.000 0.404 214 T N -1.161 113.443 114.554 0.083 0.000 2.903 214 T HA 0.755 5.105 4.350 0.000 0.000 0.299 214 T C -0.882 173.854 174.700 0.061 0.000 1.093 214 T CA -0.474 61.674 62.100 0.080 0.000 1.002 214 T CB 1.218 70.244 68.868 0.264 0.000 1.127 214 T HN 0.626 nan 8.240 nan 0.000 0.488 215 I N 2.454 123.060 120.570 0.060 0.000 2.495 215 I HA 0.432 4.602 4.170 0.000 0.000 0.277 215 I C 0.481 176.688 176.117 0.150 0.000 1.045 215 I CA -0.720 60.650 61.300 0.117 0.000 1.135 215 I CB 1.048 39.166 38.000 0.198 0.000 1.241 215 I HN 0.532 nan 8.210 nan 0.000 0.469 216 R N 2.726 123.319 120.500 0.154 0.000 3.378 216 R HA 0.781 5.121 4.340 0.000 0.000 0.224 216 R C 0.667 177.075 176.300 0.180 0.000 1.689 216 R CA -0.370 55.814 56.100 0.141 0.000 0.985 216 R CB 0.801 31.170 30.300 0.116 0.000 1.957 216 R HN 0.524 nan 8.270 nan 0.000 0.541 217 A N -0.059 122.769 122.820 0.014 0.000 1.964 217 A HA 0.065 4.385 4.320 0.000 0.000 0.198 217 A C 1.148 178.731 177.584 -0.002 0.000 1.599 217 A CA 0.195 52.238 52.037 0.009 0.000 0.968 217 A CB -0.327 18.681 19.000 0.012 0.000 1.029 217 A HN 0.726 nan 8.150 nan 0.000 0.508 218 N N 0.454 119.147 118.700 -0.011 0.000 2.523 218 N HA 0.027 4.767 4.740 0.000 0.000 0.208 218 N C 0.569 176.062 175.510 -0.028 0.000 1.313 218 N CA 0.733 53.772 53.050 -0.019 0.000 0.853 218 N CB -0.137 38.334 38.487 -0.025 0.000 1.090 218 N HN 0.574 nan 8.380 nan 0.000 0.463 219 E N -0.497 119.692 120.200 -0.018 0.000 3.303 219 E HA -0.356 3.994 4.350 0.000 0.000 0.309 219 E C -1.113 175.468 176.600 -0.031 0.000 1.470 219 E CA 1.618 58.007 56.400 -0.020 0.000 1.869 219 E CB -0.582 29.125 29.700 0.012 0.000 1.914 219 E HN 0.359 nan 8.360 nan 0.000 0.498 220 Y N 0.207 120.519 120.300 0.020 0.000 2.452 220 Y HA 0.268 4.818 4.550 0.000 0.000 0.323 220 Y C -1.481 174.462 175.900 0.072 0.000 1.244 220 Y CA -0.705 57.419 58.100 0.039 0.000 1.158 220 Y CB 0.923 39.399 38.460 0.027 0.000 1.332 220 Y HN 0.387 nan 8.280 nan 0.000 0.456 221 Q N 5.468 124.998 119.800 -0.451 0.000 2.256 221 Q HA 0.412 4.752 4.340 0.000 0.000 0.257 221 Q C -1.328 174.191 176.000 -0.802 0.000 0.936 221 Q CA -0.946 54.614 55.803 -0.406 0.000 0.903 221 Q CB 2.132 30.761 28.738 -0.182 0.000 1.263 221 Q HN 0.493 nan 8.270 nan 0.000 0.440 222 K N 3.326 123.485 120.400 -0.402 0.000 2.640 222 K HA 0.323 4.643 4.320 0.000 0.000 0.245 222 K C -1.524 175.137 176.600 0.103 0.000 0.962 222 K CA -0.622 55.508 56.287 -0.261 0.000 0.896 222 K CB 0.798 33.196 32.500 -0.170 0.000 1.147 222 K HN 0.457 nan 8.250 nan 0.000 0.445 223 I N 5.752 126.370 120.570 0.081 0.000 2.287 223 I HA 0.227 4.397 4.170 0.000 0.000 0.290 223 I C -0.084 176.210 176.117 0.294 0.000 1.069 223 I CA -0.153 61.256 61.300 0.182 0.000 1.237 223 I CB -0.008 38.025 38.000 0.055 0.000 1.418 223 I HN 0.467 nan 8.210 nan 0.000 0.481 224 F N 5.028 125.028 119.950 0.083 0.000 2.646 224 F HA -0.008 4.519 4.527 0.000 0.000 0.363 224 F C 1.237 177.083 175.800 0.076 0.000 1.143 224 F CA 0.088 58.150 58.000 0.104 0.000 1.356 224 F CB 0.366 39.468 39.000 0.169 0.000 1.055 224 F HN 0.371 nan 8.300 nan 0.000 0.606 225 K N 3.605 124.129 120.400 0.206 0.000 2.132 225 K HA 0.220 4.540 4.320 0.000 0.000 0.241 225 K C -1.790 174.914 176.600 0.172 0.000 1.000 225 K CA -1.564 54.807 56.287 0.140 0.000 0.911 225 K CB 0.691 33.236 32.500 0.076 0.000 1.093 225 K HN 0.164 nan 8.250 nan 0.000 0.460 226 P HA -0.271 nan 4.420 nan 0.000 0.217 226 P C 1.218 178.659 177.300 0.234 0.000 1.158 226 P CA 1.495 64.746 63.100 0.251 0.000 0.887 226 P CB 0.270 32.113 31.700 0.239 0.000 0.792 227 Q N 0.089 119.954 119.800 0.108 0.000 2.079 227 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 227 Q C 1.963 177.973 176.000 0.017 0.000 0.974 227 Q CA 1.709 57.516 55.803 0.007 0.000 0.840 227 Q CB -0.784 27.947 28.738 -0.010 0.000 0.898 227 Q HN 0.317 nan 8.270 nan 0.000 0.430 228 E N -0.308 119.929 120.200 0.062 0.000 2.160 228 E HA -0.174 4.176 4.350 0.000 0.000 0.195 228 E C 1.911 178.619 176.600 0.181 0.000 0.991 228 E CA 1.285 57.731 56.400 0.076 0.000 0.810 228 E CB -0.164 29.543 29.700 0.011 0.000 0.742 228 E HN 0.457 nan 8.360 nan 0.000 0.466 229 I N 0.931 121.623 120.570 0.202 0.000 2.406 229 I HA -0.192 3.978 4.170 0.000 0.000 0.249 229 I C 2.562 178.705 176.117 0.045 0.000 1.122 229 I CA 0.785 62.156 61.300 0.118 0.000 1.431 229 I CB -0.121 37.974 38.000 0.157 0.000 1.087 229 I HN -0.010 nan 8.210 nan 0.000 0.424 230 K N 0.978 121.390 120.400 0.020 0.000 2.097 230 K HA -0.205 4.115 4.320 0.000 0.000 0.206 230 K C 1.519 178.055 176.600 -0.107 0.000 1.049 230 K CA 1.686 57.884 56.287 -0.148 0.000 0.933 230 K CB 0.065 32.277 32.500 -0.481 0.000 0.717 230 K HN 0.220 nan 8.250 nan 0.000 0.442 231 D N 0.848 121.208 120.400 -0.066 0.000 2.077 231 D HA -0.178 4.462 4.640 0.000 0.000 0.197 231 D C 1.819 178.095 176.300 -0.040 0.000 0.983 231 D CA 0.989 54.960 54.000 -0.050 0.000 0.841 231 D CB -0.422 40.360 40.800 -0.030 0.000 0.992 231 D HN 0.164 nan 8.370 nan 0.000 0.450 232 I N 0.504 121.058 120.570 -0.025 0.000 2.300 232 I HA -0.256 3.914 4.170 0.000 0.000 0.252 232 I C 1.956 178.018 176.117 -0.092 0.000 1.119 232 I CA 0.920 62.187 61.300 -0.055 0.000 1.384 232 I CB -0.057 37.885 38.000 -0.097 0.000 1.062 232 I HN -0.059 nan 8.210 nan 0.000 0.426 233 L N -0.607 120.562 121.223 -0.089 0.000 2.093 233 L HA -0.113 4.227 4.340 0.000 0.000 0.208 233 L C 2.398 179.240 176.870 -0.047 0.000 1.085 233 L CA 1.523 56.320 54.840 -0.071 0.000 0.755 233 L CB -0.573 41.464 42.059 -0.037 0.000 0.904 233 L HN 0.128 nan 8.230 nan 0.000 0.435 234 V N -0.638 119.249 119.914 -0.046 0.000 2.453 234 V HA -0.198 3.922 4.120 0.000 0.000 0.247 234 V C 2.545 178.621 176.094 -0.030 0.000 1.048 234 V CA 1.164 63.442 62.300 -0.037 0.000 1.049 234 V CB -0.654 31.143 31.823 -0.043 0.000 0.672 234 V HN 0.364 nan 8.190 nan 0.000 0.457 235 K N 1.072 121.453 120.400 -0.031 0.000 1.985 235 K HA -0.148 4.172 4.320 0.000 0.000 0.210 235 K C 2.240 178.829 176.600 -0.019 0.000 1.047 235 K CA 2.091 58.364 56.287 -0.022 0.000 0.932 235 K CB -1.746 30.743 32.500 -0.018 0.000 0.716 235 K HN 0.657 nan 8.250 nan 0.000 0.439 236 T N -1.418 113.120 114.554 -0.026 0.000 3.052 236 T HA 0.002 4.352 4.350 0.000 0.000 0.270 236 T C 1.164 175.856 174.700 -0.014 0.000 1.147 236 T CA 1.048 63.136 62.100 -0.020 0.000 1.089 236 T CB -0.620 68.230 68.868 -0.030 0.000 0.875 236 T HN 0.480 nan 8.240 nan 0.000 0.541 237 G N 0.804 109.594 108.800 -0.016 0.000 2.255 237 G HA2 -0.151 3.809 3.960 0.000 0.000 0.239 237 G HA3 -0.151 3.809 3.960 0.000 0.000 0.239 237 G C 0.313 175.207 174.900 -0.010 0.000 1.083 237 G CA 0.054 45.148 45.100 -0.011 0.000 0.826 237 G HN 0.610 nan 8.290 nan 0.000 0.493 238 I N -0.220 120.342 120.570 -0.013 0.000 4.439 238 I HA 0.078 4.248 4.170 0.000 0.000 0.331 238 I C 1.386 177.500 176.117 -0.005 0.000 1.345 238 I CA 0.251 61.546 61.300 -0.008 0.000 1.193 238 I CB 0.091 38.085 38.000 -0.009 0.000 1.221 238 I HN 0.281 nan 8.210 nan 0.000 0.429 239 T N 0.000 114.547 114.554 -0.012 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 239 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658