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 2v9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMWQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALSL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 Q N 2.603 122.395 119.800 -0.014 0.000 2.239 2 Q HA 0.145 4.485 4.340 -0.000 0.000 0.286 2 Q C -0.385 175.669 176.000 0.091 0.000 1.102 2 Q CA 0.017 55.846 55.803 0.042 0.000 0.936 2 Q CB -0.048 28.739 28.738 0.082 0.000 1.127 2 Q HN 0.673 nan 8.270 nan 0.000 0.380 3 N N 3.054 121.772 118.700 0.029 0.000 2.407 3 N HA -0.090 4.650 4.740 -0.000 0.000 0.250 3 N C 0.528 175.972 175.510 -0.110 0.000 1.236 3 N CA 0.211 53.251 53.050 -0.018 0.000 0.879 3 N CB 0.667 39.131 38.487 -0.039 0.000 1.088 3 N HN 0.869 nan 8.380 nan 0.000 0.450 4 I N 2.602 123.008 120.570 -0.275 0.000 2.423 4 I HA -0.294 3.875 4.170 -0.000 0.000 0.254 4 I C 1.964 177.611 176.117 -0.783 0.000 1.151 4 I CA 1.469 62.277 61.300 -0.819 0.000 1.421 4 I CB -0.106 37.339 38.000 -0.926 0.000 1.079 4 I HN 0.753 nan 8.210 nan 0.000 0.431 5 T N -2.013 112.289 114.554 -0.420 0.000 2.962 5 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 5 T C 1.582 176.109 174.700 -0.289 0.000 1.088 5 T CA 0.727 62.656 62.100 -0.285 0.000 1.127 5 T CB -0.190 68.639 68.868 -0.066 0.000 0.883 5 T HN 0.358 nan 8.240 nan 0.000 0.493 6 Q N 1.950 121.585 119.800 -0.275 0.000 2.360 6 Q HA 0.222 4.562 4.340 -0.000 0.000 0.202 6 Q C 1.128 176.968 176.000 -0.268 0.000 0.915 6 Q CA 0.103 55.786 55.803 -0.201 0.000 0.943 6 Q CB 0.153 28.833 28.738 -0.096 0.000 1.064 6 Q HN 0.802 nan 8.270 nan 0.000 0.511 7 S N 0.502 115.866 115.700 -0.560 0.000 2.576 7 S HA 0.007 4.477 4.470 -0.000 0.000 0.272 7 S C 1.237 175.476 174.600 -0.601 0.000 1.352 7 S CA -0.653 57.092 58.200 -0.757 0.000 1.021 7 S CB 0.379 62.472 63.200 -1.846 0.000 0.887 7 S HN 0.561 nan 8.310 nan 0.000 0.542 8 W N 2.579 123.673 121.300 -0.343 0.000 2.342 8 W HA -0.192 4.468 4.660 -0.000 0.000 0.297 8 W C 1.347 177.791 176.519 -0.125 0.000 1.213 8 W CA 1.136 58.396 57.345 -0.141 0.000 1.251 8 W CB -1.187 28.283 29.460 0.018 0.000 1.136 8 W HN 0.827 nan 8.180 nan 0.000 0.526 9 F N 0.554 119.888 119.950 -1.027 0.000 2.234 9 F HA 0.072 4.599 4.527 -0.000 0.000 0.296 9 F C 2.235 177.760 175.800 -0.459 0.000 1.089 9 F CA 0.851 58.228 58.000 -1.038 0.000 1.343 9 F CB -1.616 36.483 39.000 -1.502 0.000 1.040 9 F HN -0.254 nan 8.300 nan 0.000 0.498 10 V N 0.799 120.286 119.914 -0.711 0.000 2.307 10 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 10 V C 2.639 178.603 176.094 -0.217 0.000 1.045 10 V CA 1.826 63.903 62.300 -0.372 0.000 1.024 10 V CB -0.757 30.767 31.823 -0.498 0.000 0.651 10 V HN 0.344 nan 8.190 nan 0.000 0.449 11 Q N 0.324 119.981 119.800 -0.239 0.000 2.096 11 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 11 Q C 2.398 178.372 176.000 -0.043 0.000 0.982 11 Q CA 1.982 57.718 55.803 -0.111 0.000 0.850 11 Q CB -0.884 27.803 28.738 -0.084 0.000 0.901 11 Q HN 0.689 nan 8.270 nan 0.000 0.422 12 G N 0.470 109.272 108.800 0.003 0.000 2.402 12 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 12 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 12 G C 1.460 176.375 174.900 0.025 0.000 1.162 12 G CA 0.632 45.775 45.100 0.071 0.000 0.777 12 G HN 0.167 nan 8.290 nan 0.000 0.539 13 M N 0.326 119.927 119.600 0.000 0.000 2.117 13 M HA 0.056 4.536 4.480 -0.000 0.000 0.262 13 M C 2.646 178.903 176.300 -0.071 0.000 1.065 13 M CA 0.966 56.252 55.300 -0.023 0.000 1.114 13 M CB -0.917 31.679 32.600 -0.006 0.000 1.361 13 M HN 0.234 nan 8.290 nan 0.000 0.408 14 I N -0.082 120.452 120.570 -0.060 0.000 2.163 14 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 14 I C 2.635 178.712 176.117 -0.067 0.000 1.085 14 I CA 1.349 62.611 61.300 -0.064 0.000 1.347 14 I CB -0.485 37.486 38.000 -0.049 0.000 1.044 14 I HN 0.327 nan 8.210 nan 0.000 0.408 15 K N 1.128 121.491 120.400 -0.061 0.000 2.026 15 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 15 K C 2.215 178.741 176.600 -0.123 0.000 1.048 15 K CA 1.554 57.792 56.287 -0.082 0.000 0.929 15 K CB -0.106 32.347 32.500 -0.077 0.000 0.713 15 K HN 0.305 nan 8.250 nan 0.000 0.439 16 A N 0.713 123.473 122.820 -0.101 0.000 1.873 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 16 A C 2.195 179.772 177.584 -0.011 0.000 1.186 16 A CA 2.263 54.258 52.037 -0.071 0.000 0.616 16 A CB -1.132 17.899 19.000 0.052 0.000 0.823 16 A HN 0.623 nan 8.150 nan 0.000 0.442 17 T N -3.056 111.394 114.554 -0.173 0.000 2.821 17 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 17 T C 1.813 176.532 174.700 0.032 0.000 1.046 17 T CA 2.022 63.895 62.100 -0.378 0.000 1.139 17 T CB -1.006 67.426 68.868 -0.727 0.000 0.871 17 T HN 0.317 nan 8.240 nan 0.000 0.454 18 T N 2.008 116.580 114.554 0.031 0.000 2.737 18 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 18 T C 1.719 176.515 174.700 0.160 0.000 1.038 18 T CA 1.448 63.630 62.100 0.137 0.000 1.144 18 T CB -0.596 68.306 68.868 0.058 0.000 0.866 18 T HN 0.390 nan 8.240 nan 0.000 0.434 19 D N 1.432 121.849 120.400 0.029 0.000 2.123 19 D HA -0.029 4.610 4.640 -0.000 0.000 0.196 19 D C 2.328 178.684 176.300 0.092 0.000 0.992 19 D CA 1.288 55.264 54.000 -0.040 0.000 0.833 19 D CB -0.467 40.105 40.800 -0.380 0.000 0.954 19 D HN 0.410 nan 8.370 nan 0.000 0.455 20 A N 0.870 123.888 122.820 0.330 0.000 1.930 20 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 20 A C 2.143 179.844 177.584 0.195 0.000 1.175 20 A CA 1.143 53.385 52.037 0.341 0.000 0.627 20 A CB -1.182 18.256 19.000 0.731 0.000 0.815 20 A HN 0.508 nan 8.150 nan 0.000 0.443 21 W N 0.865 122.278 121.300 0.188 0.000 2.335 21 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 21 W C 1.463 177.978 176.519 -0.006 0.000 1.213 21 W CA 1.790 59.204 57.345 0.115 0.000 1.274 21 W CB -0.411 29.136 29.460 0.146 0.000 1.148 21 W HN 0.295 nan 8.180 nan 0.000 0.498 22 L N 1.134 122.198 121.223 -0.265 0.000 2.191 22 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 22 L C 2.573 179.174 176.870 -0.448 0.000 1.103 22 L CA 1.120 55.721 54.840 -0.397 0.000 0.769 22 L CB -0.784 41.189 42.059 -0.143 0.000 0.908 22 L HN -0.172 nan 8.230 nan 0.000 0.438 23 K N 0.260 120.342 120.400 -0.531 0.000 2.362 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 23 K C 1.385 177.624 176.600 -0.603 0.000 1.046 23 K CA 0.932 56.752 56.287 -0.778 0.000 0.952 23 K CB -0.233 31.174 32.500 -1.821 0.000 0.753 23 K HN 0.423 nan 8.250 nan 0.000 0.466 24 G N 0.418 108.928 108.800 -0.484 0.000 2.137 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.237 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.237 24 G C 0.250 175.173 174.900 0.038 0.000 1.002 24 G CA 0.133 45.069 45.100 -0.272 0.000 0.702 24 G HN 0.218 nan 8.290 nan 0.000 0.515 25 W N 0.617 121.861 121.300 -0.093 0.000 3.197 25 W HA 0.385 5.045 4.660 -0.000 0.000 0.274 25 W C 0.369 176.809 176.519 -0.132 0.000 1.297 25 W CA 0.041 57.342 57.345 -0.074 0.000 1.662 25 W CB 0.242 29.657 29.460 -0.074 0.000 1.106 25 W HN 0.288 nan 8.180 nan 0.000 0.663 26 D N 1.385 121.839 120.400 0.090 0.000 2.945 26 D HA -0.028 4.612 4.640 -0.000 0.000 0.340 26 D C 0.225 176.558 176.300 0.055 0.000 1.240 26 D CA 0.045 53.973 54.000 -0.120 0.000 0.749 26 D CB 0.829 41.435 40.800 -0.324 0.000 1.217 26 D HN 0.060 nan 8.370 nan 0.000 0.514 27 E N 1.345 121.578 120.200 0.056 0.000 2.481 27 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 27 E C 0.858 177.386 176.600 -0.121 0.000 0.992 27 E CA 0.050 56.516 56.400 0.109 0.000 0.938 27 E CB 1.808 31.558 29.700 0.083 0.000 0.933 27 E HN 0.328 nan 8.360 nan 0.000 0.453 28 R N 2.316 122.669 120.500 -0.245 0.000 3.869 28 R HA -0.277 4.063 4.340 -0.000 0.000 0.424 28 R C 0.072 175.750 176.300 -1.037 0.000 0.241 28 R CA 2.108 57.713 56.100 -0.825 0.000 1.351 28 R CB -1.328 28.721 30.300 -0.418 0.000 0.979 28 R HN 0.757 nan 8.270 nan 0.000 0.572 29 N N 0.450 118.751 118.700 -0.665 0.000 2.321 29 N HA 0.201 4.941 4.740 -0.000 0.000 0.242 29 N C -0.439 174.885 175.510 -0.309 0.000 1.141 29 N CA 0.834 53.645 53.050 -0.398 0.000 0.864 29 N CB 1.368 39.737 38.487 -0.196 0.000 1.100 29 N HN 0.499 nan 8.380 nan 0.000 0.510 30 G N 0.050 108.584 108.800 -0.443 0.000 3.161 30 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 30 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 30 G C 0.240 174.462 174.900 -1.130 0.000 0.893 30 G CA -0.234 44.434 45.100 -0.721 0.000 1.756 30 G HN 0.281 nan 8.290 nan 0.000 0.549 31 G N 0.935 109.281 108.800 -0.756 0.000 2.368 31 G HA2 0.467 4.427 3.960 -0.000 0.000 0.303 31 G HA3 0.467 4.427 3.960 -0.000 0.000 0.303 31 G C -1.386 173.353 174.900 -0.268 0.000 1.590 31 G CA -0.918 43.692 45.100 -0.817 0.000 0.938 31 G HN 0.946 nan 8.290 nan 0.000 0.675 32 N N -1.225 117.543 118.700 0.112 0.000 2.598 32 N HA 0.723 5.463 4.740 -0.000 0.000 0.263 32 N C -1.642 174.092 175.510 0.372 0.000 1.254 32 N CA -0.930 52.309 53.050 0.315 0.000 0.863 32 N CB 2.494 41.069 38.487 0.146 0.000 1.586 32 N HN 0.897 nan 8.380 nan 0.000 0.491 33 L N 0.315 121.668 121.223 0.217 0.000 2.464 33 L HA 0.839 5.179 4.340 -0.000 0.000 0.266 33 L C -1.346 175.595 176.870 0.118 0.000 0.965 33 L CA 0.014 54.991 54.840 0.229 0.000 0.833 33 L CB 2.153 44.290 42.059 0.130 0.000 1.296 33 L HN 0.941 nan 8.230 nan 0.000 0.405 34 T N 2.564 117.295 114.554 0.296 0.000 2.916 34 T HA 0.721 5.071 4.350 -0.000 0.000 0.298 34 T C -1.300 173.710 174.700 0.516 0.000 1.031 34 T CA -0.614 61.701 62.100 0.358 0.000 0.993 34 T CB 1.562 70.674 68.868 0.406 0.000 1.045 34 T HN 0.688 nan 8.240 nan 0.000 0.454 35 L N 2.131 123.606 121.223 0.419 0.000 2.376 35 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 35 L C -0.083 176.895 176.870 0.180 0.000 0.987 35 L CA -0.877 54.161 54.840 0.330 0.000 0.828 35 L CB 1.837 44.021 42.059 0.209 0.000 1.249 35 L HN 0.895 nan 8.230 nan 0.000 0.409 36 R N 4.960 125.469 120.500 0.014 0.000 2.298 36 R HA 0.597 4.937 4.340 -0.000 0.000 0.310 36 R C -1.251 174.854 176.300 -0.325 0.000 1.068 36 R CA -0.286 55.464 56.100 -0.583 0.000 0.957 36 R CB 0.428 30.386 30.300 -0.571 0.000 1.003 36 R HN 0.815 nan 8.270 nan 0.000 0.454 37 L N 2.565 123.525 121.223 -0.438 0.000 2.331 37 L HA 0.430 4.770 4.340 -0.000 0.000 0.268 37 L C -0.190 176.548 176.870 -0.220 0.000 1.015 37 L CA -1.175 53.506 54.840 -0.265 0.000 0.807 37 L CB 1.628 43.438 42.059 -0.416 0.000 1.293 37 L HN 0.606 nan 8.230 nan 0.000 0.451 38 D N -0.283 120.061 120.400 -0.094 0.000 2.253 38 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 38 D C 0.320 176.586 176.300 -0.056 0.000 1.049 38 D CA -0.396 53.566 54.000 -0.063 0.000 0.929 38 D CB 1.440 42.242 40.800 0.004 0.000 1.176 38 D HN 0.407 nan 8.370 nan 0.000 0.437 39 D N 1.018 121.394 120.400 -0.039 0.000 2.133 39 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 39 D C 1.729 178.051 176.300 0.035 0.000 0.997 39 D CA 1.307 55.303 54.000 -0.006 0.000 0.840 39 D CB -0.072 40.727 40.800 -0.002 0.000 0.947 39 D HN 0.465 nan 8.370 nan 0.000 0.452 40 A N 0.932 123.776 122.820 0.041 0.000 2.019 40 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 40 A C 1.774 179.439 177.584 0.136 0.000 1.164 40 A CA 1.482 53.562 52.037 0.072 0.000 0.644 40 A CB -0.213 18.822 19.000 0.059 0.000 0.805 40 A HN 0.068 nan 8.150 nan 0.000 0.449 41 D N 0.135 120.624 120.400 0.149 0.000 2.117 41 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 41 D C 1.886 178.355 176.300 0.282 0.000 0.982 41 D CA 1.805 55.959 54.000 0.256 0.000 0.828 41 D CB -0.247 40.610 40.800 0.095 0.000 0.967 41 D HN 0.757 nan 8.370 nan 0.000 0.464 42 I N -2.323 118.338 120.570 0.151 0.000 3.645 42 I HA 0.264 4.434 4.170 -0.000 0.000 0.300 42 I C 2.185 178.521 176.117 0.364 0.000 1.260 42 I CA 0.100 61.597 61.300 0.328 0.000 1.365 42 I CB 0.020 38.173 38.000 0.255 0.000 1.077 42 I HN -0.227 nan 8.210 nan 0.000 0.439 43 A N 2.711 125.658 122.820 0.212 0.000 1.917 43 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 43 A C 0.233 177.858 177.584 0.069 0.000 1.182 43 A CA 1.964 54.079 52.037 0.130 0.000 0.633 43 A CB -2.071 16.962 19.000 0.056 0.000 0.819 43 A HN 0.422 nan 8.150 nan 0.000 0.448 44 P HA -0.096 nan 4.420 nan 0.000 0.225 44 P C 0.118 177.124 177.300 -0.491 0.000 1.148 44 P CA 0.942 63.868 63.100 -0.289 0.000 0.779 44 P CB -0.137 31.277 31.700 -0.476 0.000 0.780 45 Y N -2.753 117.480 120.300 -0.112 0.000 2.555 45 Y HA 0.106 4.656 4.550 -0.000 0.000 0.259 45 Y C 2.078 177.525 175.900 -0.755 0.000 1.179 45 Y CA -0.317 57.572 58.100 -0.351 0.000 1.230 45 Y CB -1.116 37.160 38.460 -0.305 0.000 1.146 45 Y HN 0.212 nan 8.280 nan 0.000 0.526 46 H N -1.755 116.992 119.070 -0.538 0.000 2.518 46 H HA -0.100 4.456 4.556 -0.000 0.000 0.289 46 H C 0.973 175.779 175.328 -0.870 0.000 1.051 46 H CA 1.633 57.237 56.048 -0.740 0.000 1.280 46 H CB -0.018 29.649 29.762 -0.158 0.000 1.380 46 H HN 0.108 nan 8.280 nan 0.000 0.566 47 D N 0.608 120.339 120.400 -1.115 0.000 2.310 47 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 47 D C 1.136 177.091 176.300 -0.576 0.000 0.965 47 D CA 0.500 53.968 54.000 -0.887 0.000 0.879 47 D CB -0.204 40.326 40.800 -0.450 0.000 0.921 47 D HN 0.576 nan 8.370 nan 0.000 0.510 48 N N 0.144 118.508 118.700 -0.560 0.000 2.515 48 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 48 N C 0.241 175.791 175.510 0.068 0.000 1.109 48 N CA 0.347 53.262 53.050 -0.226 0.000 0.903 48 N CB 0.092 38.437 38.487 -0.237 0.000 0.969 48 N HN 0.156 nan 8.380 nan 0.000 0.450 49 F N 0.062 119.955 119.950 -0.094 0.000 2.819 49 F HA 0.219 4.745 4.527 -0.000 0.000 0.294 49 F C 0.521 176.406 175.800 0.141 0.000 1.166 49 F CA -0.813 57.225 58.000 0.064 0.000 1.374 49 F CB -0.951 38.099 39.000 0.083 0.000 0.956 49 F HN -0.006 nan 8.300 nan 0.000 0.509 50 H N 0.214 119.435 119.070 0.252 0.000 2.498 50 H HA 0.326 4.881 4.556 -0.000 0.000 0.239 50 H C 0.495 175.902 175.328 0.132 0.000 1.586 50 H CA -0.100 56.045 56.048 0.162 0.000 1.164 50 H CB 0.480 30.291 29.762 0.081 0.000 1.597 50 H HN 0.350 nan 8.280 nan 0.000 0.516 51 Q N -0.272 119.696 119.800 0.280 0.000 2.962 51 Q HA 0.164 4.504 4.340 -0.000 0.000 0.371 51 Q C -0.195 175.882 176.000 0.128 0.000 0.809 51 Q CA -0.999 54.910 55.803 0.177 0.000 0.839 51 Q CB 0.717 29.547 28.738 0.153 0.000 2.192 51 Q HN 0.230 nan 8.270 nan 0.000 0.337 52 Q N 3.004 122.874 119.800 0.115 0.000 2.504 52 Q HA 0.041 4.381 4.340 -0.000 0.000 0.263 52 Q C -2.145 173.929 176.000 0.123 0.000 1.343 52 Q CA -0.100 55.762 55.803 0.099 0.000 0.924 52 Q CB -0.942 27.845 28.738 0.081 0.000 1.551 52 Q HN 0.209 nan 8.270 nan 0.000 0.520 53 P HA 0.134 nan 4.420 nan 0.000 0.275 53 P C -0.404 177.022 177.300 0.209 0.000 1.228 53 P CA -0.036 63.185 63.100 0.203 0.000 0.786 53 P CB 0.998 32.828 31.700 0.216 0.000 0.927 54 R N 1.783 122.421 120.500 0.230 0.000 2.494 54 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 54 R C -0.977 175.423 176.300 0.168 0.000 0.959 54 R CA -0.685 55.511 56.100 0.160 0.000 0.864 54 R CB 1.529 31.887 30.300 0.097 0.000 1.159 54 R HN 0.514 nan 8.270 nan 0.000 0.446 55 Y N 3.480 123.725 120.300 -0.091 0.000 2.376 55 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 55 Y C -1.050 174.648 175.900 -0.337 0.000 0.965 55 Y CA -0.845 57.052 58.100 -0.340 0.000 1.078 55 Y CB 1.202 39.432 38.460 -0.384 0.000 1.193 55 Y HN 0.465 nan 8.280 nan 0.000 0.452 56 I N 8.379 128.267 120.570 -1.137 0.000 2.466 56 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 56 I C -2.543 172.830 176.117 -1.240 0.000 1.026 56 I CA -2.393 58.322 61.300 -0.975 0.000 1.078 56 I CB 2.177 39.680 38.000 -0.827 0.000 1.249 56 I HN 0.480 nan 8.210 nan 0.000 0.429 57 P HA 0.196 nan 4.420 nan 0.000 0.271 57 P C -0.626 176.526 177.300 -0.245 0.000 1.218 57 P CA -0.157 62.729 63.100 -0.357 0.000 0.780 57 P CB 0.618 32.262 31.700 -0.094 0.000 0.901 58 L N 1.496 122.664 121.223 -0.091 0.000 2.418 58 L HA 0.127 4.467 4.340 -0.000 0.000 0.265 58 L C 1.815 178.702 176.870 0.028 0.000 1.143 58 L CA 0.067 54.935 54.840 0.047 0.000 0.809 58 L CB 0.709 42.855 42.059 0.145 0.000 1.124 58 L HN 0.453 nan 8.230 nan 0.000 0.456 59 S N 0.592 116.313 115.700 0.036 0.000 2.423 59 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 59 S C 0.490 175.106 174.600 0.027 0.000 1.014 59 S CA 0.477 58.689 58.200 0.020 0.000 0.965 59 S CB -0.046 63.161 63.200 0.012 0.000 0.785 59 S HN 0.702 nan 8.310 nan 0.000 0.495 60 Q N 1.272 121.099 119.800 0.046 0.000 2.315 60 Q HA 0.430 4.770 4.340 -0.000 0.000 0.273 60 Q C -3.158 172.881 176.000 0.065 0.000 1.053 60 Q CA -2.497 53.334 55.803 0.046 0.000 0.817 60 Q CB 2.265 31.027 28.738 0.041 0.000 1.326 60 Q HN 0.094 nan 8.270 nan 0.000 0.423 61 P HA 0.076 nan 4.420 nan 0.000 0.268 61 P C -0.837 176.503 177.300 0.066 0.000 1.205 61 P CA 0.223 63.361 63.100 0.064 0.000 0.771 61 P CB 0.473 32.203 31.700 0.050 0.000 0.858 62 M N 4.532 124.176 119.600 0.073 0.000 2.389 62 M HA 0.192 4.672 4.480 -0.000 0.000 0.206 62 M C -1.716 174.610 176.300 0.043 0.000 0.976 62 M CA -1.695 53.641 55.300 0.060 0.000 0.648 62 M CB 2.095 34.738 32.600 0.071 0.000 1.474 62 M HN 0.168 nan 8.290 nan 0.000 0.398 63 P HA -0.162 nan 4.420 nan 0.000 0.219 63 P C 1.382 178.698 177.300 0.027 0.000 1.146 63 P CA 0.990 64.112 63.100 0.036 0.000 0.808 63 P CB 0.350 32.070 31.700 0.032 0.000 0.779 64 L N -0.795 120.444 121.223 0.025 0.000 2.275 64 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 64 L C 1.997 178.874 176.870 0.012 0.000 1.119 64 L CA 1.537 56.390 54.840 0.021 0.000 0.790 64 L CB -0.998 41.077 42.059 0.028 0.000 0.919 64 L HN -0.139 nan 8.230 nan 0.000 0.443 65 L N -0.201 121.024 121.223 0.002 0.000 2.653 65 L HA 0.324 4.664 4.340 -0.000 0.000 0.231 65 L C 1.098 177.968 176.870 -0.001 0.000 1.153 65 L CA -0.238 54.592 54.840 -0.018 0.000 0.933 65 L CB -0.717 41.281 42.059 -0.102 0.000 1.175 65 L HN 0.177 nan 8.230 nan 0.000 0.473 66 A N 0.982 123.813 122.820 0.017 0.000 2.584 66 A HA -0.020 4.300 4.320 -0.000 0.000 0.239 66 A C 1.004 178.604 177.584 0.026 0.000 1.043 66 A CA 0.365 52.423 52.037 0.035 0.000 0.756 66 A CB -0.143 18.878 19.000 0.036 0.000 0.963 66 A HN 0.690 nan 8.150 nan 0.000 0.511 67 N N -0.241 118.488 118.700 0.048 0.000 2.828 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 67 N C -0.230 175.279 175.510 -0.002 0.000 1.044 67 N CA 1.705 54.777 53.050 0.036 0.000 0.851 67 N CB -1.903 36.596 38.487 0.021 0.000 1.136 67 N HN 0.723 nan 8.380 nan 0.000 0.572 68 T N 2.589 117.134 114.554 -0.014 0.000 2.767 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 68 T C -2.258 172.370 174.700 -0.121 0.000 0.963 68 T CA -1.002 61.025 62.100 -0.122 0.000 1.019 68 T CB 2.574 71.333 68.868 -0.181 0.000 0.923 68 T HN 0.008 nan 8.240 nan 0.000 0.468 69 P HA 0.594 nan 4.420 nan 0.000 0.286 69 P C -1.221 175.839 177.300 -0.400 0.000 1.261 69 P CA -0.617 62.376 63.100 -0.178 0.000 0.821 69 P CB 0.788 32.376 31.700 -0.187 0.000 1.013 70 F N 0.651 120.520 119.950 -0.135 0.000 2.599 70 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 70 F C 0.177 175.925 175.800 -0.086 0.000 1.076 70 F CA -0.991 56.946 58.000 -0.106 0.000 0.937 70 F CB 1.924 40.916 39.000 -0.014 0.000 1.282 70 F HN 0.139 nan 8.300 nan 0.000 0.460 71 I N 3.574 124.220 120.570 0.126 0.000 2.412 71 I HA 0.763 4.933 4.170 -0.000 0.000 0.296 71 I C -1.303 174.901 176.117 0.144 0.000 0.987 71 I CA -0.777 60.595 61.300 0.120 0.000 1.180 71 I CB 1.114 39.168 38.000 0.091 0.000 1.340 71 I HN 0.478 nan 8.210 nan 0.000 0.455 72 V N 2.666 122.636 119.914 0.094 0.000 3.049 72 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 72 V C -0.176 175.918 176.094 0.000 0.000 1.148 72 V CA -0.402 61.906 62.300 0.013 0.000 0.990 72 V CB 1.450 33.212 31.823 -0.101 0.000 1.039 72 V HN 0.803 nan 8.190 nan 0.000 0.430 73 T N 0.740 115.280 114.554 -0.024 0.000 2.913 73 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 73 T C 0.529 175.225 174.700 -0.006 0.000 1.008 73 T CA 0.147 62.255 62.100 0.014 0.000 1.067 73 T CB 1.128 70.055 68.868 0.098 0.000 0.996 73 T HN 1.661 nan 8.240 nan 0.000 0.513 74 G N 0.386 109.200 108.800 0.024 0.000 2.476 74 G HA2 0.445 4.405 3.960 -0.000 0.000 0.286 74 G HA3 0.445 4.405 3.960 -0.000 0.000 0.286 74 G C -0.119 174.802 174.900 0.035 0.000 1.177 74 G CA -0.778 44.329 45.100 0.011 0.000 0.870 74 G HN 0.878 nan 8.290 nan 0.000 0.528 75 S N -0.430 115.282 115.700 0.021 0.000 2.533 75 S HA 0.419 4.889 4.470 -0.000 0.000 0.282 75 S C 1.589 176.225 174.600 0.061 0.000 1.304 75 S CA 1.024 59.246 58.200 0.037 0.000 1.063 75 S CB 0.140 63.355 63.200 0.026 0.000 0.881 75 S HN 2.170 nan 8.310 nan 0.000 0.493 76 G N 3.749 112.594 108.800 0.076 0.000 2.168 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 76 G C -0.015 175.005 174.900 0.200 0.000 0.977 76 G CA 0.289 45.456 45.100 0.111 0.000 0.659 76 G HN 0.639 nan 8.290 nan 0.000 0.533 77 K N -0.270 120.238 120.400 0.180 0.000 2.098 77 K HA 0.643 4.963 4.320 -0.000 0.000 0.261 77 K C -0.258 176.554 176.600 0.352 0.000 0.987 77 K CA -0.798 55.648 56.287 0.265 0.000 0.916 77 K CB 0.653 33.247 32.500 0.157 0.000 1.039 77 K HN 0.022 nan 8.250 nan 0.000 0.455 78 F N 1.760 121.728 119.950 0.030 0.000 2.410 78 F HA 0.202 4.729 4.527 -0.000 0.000 0.349 78 F C 1.413 177.289 175.800 0.127 0.000 1.117 78 F CA -1.132 56.879 58.000 0.018 0.000 1.104 78 F CB 0.251 39.192 39.000 -0.099 0.000 1.122 78 F HN 0.389 nan 8.300 nan 0.000 0.483 79 F N 1.539 121.525 119.950 0.060 0.000 2.154 79 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 79 F C 2.510 178.286 175.800 -0.040 0.000 1.087 79 F CA 1.223 59.258 58.000 0.058 0.000 1.274 79 F CB -0.487 38.600 39.000 0.145 0.000 1.009 79 F HN 0.479 nan 8.300 nan 0.000 0.485 80 R N 0.696 121.149 120.500 -0.080 0.000 2.127 80 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 80 R C 1.300 177.414 176.300 -0.310 0.000 1.134 80 R CA 1.344 57.056 56.100 -0.647 0.000 0.975 80 R CB -0.434 29.021 30.300 -1.408 0.000 0.865 80 R HN 0.255 nan 8.270 nan 0.000 0.447 81 N N -0.149 118.472 118.700 -0.130 0.000 2.373 81 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 81 N C 1.619 177.091 175.510 -0.063 0.000 1.082 81 N CA 0.256 53.239 53.050 -0.112 0.000 0.885 81 N CB 0.226 38.642 38.487 -0.119 0.000 0.977 81 N HN -0.021 nan 8.380 nan 0.000 0.462 82 V N 2.373 122.266 119.914 -0.034 0.000 2.332 82 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 82 V C 2.569 178.642 176.094 -0.035 0.000 1.055 82 V CA 1.961 64.242 62.300 -0.033 0.000 1.038 82 V CB -0.678 31.108 31.823 -0.062 0.000 0.651 82 V HN 0.500 nan 8.190 nan 0.000 0.450 83 Q N -0.083 119.692 119.800 -0.041 0.000 2.226 83 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 83 Q C 2.055 178.035 176.000 -0.032 0.000 0.975 83 Q CA 1.761 57.544 55.803 -0.032 0.000 0.866 83 Q CB -0.378 28.345 28.738 -0.026 0.000 0.915 83 Q HN 0.578 nan 8.270 nan 0.000 0.440 84 L N -0.146 121.049 121.223 -0.046 0.000 2.209 84 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 84 L C 0.537 177.384 176.870 -0.040 0.000 1.094 84 L CA 0.475 55.287 54.840 -0.048 0.000 0.790 84 L CB 0.297 42.314 42.059 -0.070 0.000 0.932 84 L HN 0.184 nan 8.230 nan 0.000 0.447 85 D N -1.474 118.903 120.400 -0.038 0.000 2.668 85 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 85 D C -2.066 174.220 176.300 -0.023 0.000 1.268 85 D CA -1.365 52.615 54.000 -0.034 0.000 0.842 85 D CB 1.134 41.901 40.800 -0.055 0.000 1.399 85 D HN -0.211 nan 8.370 nan 0.000 0.530 86 P HA -0.105 nan 4.420 nan 0.000 0.216 86 P C 1.219 178.531 177.300 0.019 0.000 1.153 86 P CA 1.294 64.436 63.100 0.069 0.000 0.858 86 P CB 0.309 32.103 31.700 0.156 0.000 0.789 87 A N -0.462 122.318 122.820 -0.067 0.000 2.067 87 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 87 A C 2.238 179.600 177.584 -0.370 0.000 1.158 87 A CA 1.660 53.413 52.037 -0.472 0.000 0.661 87 A CB -1.325 17.411 19.000 -0.439 0.000 0.801 87 A HN 0.209 nan 8.150 nan 0.000 0.452 88 A N -0.243 122.464 122.820 -0.188 0.000 1.970 88 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 88 A C 1.785 179.305 177.584 -0.107 0.000 1.170 88 A CA 1.286 53.238 52.037 -0.141 0.000 0.645 88 A CB -0.220 18.722 19.000 -0.098 0.000 0.816 88 A HN 0.531 nan 8.150 nan 0.000 0.447 89 N N -1.062 117.590 118.700 -0.080 0.000 2.250 89 N HA 0.258 4.998 4.740 -0.000 0.000 0.190 89 N C -0.233 175.269 175.510 -0.014 0.000 1.116 89 N CA 0.250 53.285 53.050 -0.025 0.000 0.881 89 N CB 0.682 39.170 38.487 0.002 0.000 1.006 89 N HN 0.336 nan 8.380 nan 0.000 0.491 90 L N -0.248 120.955 121.223 -0.033 0.000 2.341 90 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 90 L C 0.115 176.979 176.870 -0.011 0.000 1.009 90 L CA -1.021 53.839 54.840 0.034 0.000 0.819 90 L CB 2.355 44.511 42.059 0.163 0.000 1.323 90 L HN -0.140 nan 8.230 nan 0.000 0.425 91 G N 1.193 110.041 108.800 0.080 0.000 2.612 91 G HA2 0.703 4.663 3.960 -0.000 0.000 0.298 91 G HA3 0.703 4.663 3.960 -0.000 0.000 0.298 91 G C -1.378 173.666 174.900 0.241 0.000 1.336 91 G CA -0.508 44.660 45.100 0.112 0.000 0.953 91 G HN 0.394 nan 8.290 nan 0.000 0.482 92 I N 1.542 122.322 120.570 0.351 0.000 2.315 92 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 92 I C 0.301 176.470 176.117 0.086 0.000 1.006 92 I CA -0.804 60.612 61.300 0.193 0.000 1.265 92 I CB 1.564 39.661 38.000 0.162 0.000 1.387 92 I HN 0.359 nan 8.210 nan 0.000 0.475 93 V N 3.436 123.395 119.914 0.075 0.000 2.864 93 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 93 V C -0.688 175.483 176.094 0.129 0.000 1.073 93 V CA -0.848 61.514 62.300 0.103 0.000 0.956 93 V CB 1.941 33.756 31.823 -0.014 0.000 1.023 93 V HN 0.766 nan 8.190 nan 0.000 0.435 94 K N 2.727 123.239 120.400 0.187 0.000 2.545 94 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 94 K C -1.292 175.468 176.600 0.267 0.000 0.948 94 K CA -0.653 55.739 56.287 0.176 0.000 0.827 94 K CB 2.154 34.714 32.500 0.099 0.000 1.128 94 K HN 0.762 nan 8.250 nan 0.000 0.429 95 V N 4.416 124.464 119.914 0.225 0.000 2.655 95 V HA -0.043 4.077 4.120 -0.000 0.000 0.300 95 V C 0.559 176.773 176.094 0.200 0.000 1.044 95 V CA -0.190 62.239 62.300 0.215 0.000 1.095 95 V CB 0.540 32.422 31.823 0.098 0.000 0.952 95 V HN 0.929 nan 8.190 nan 0.000 0.485 96 D N 3.573 124.115 120.400 0.237 0.000 2.414 96 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 96 D C 1.439 177.829 176.300 0.150 0.000 1.269 96 D CA 0.142 54.286 54.000 0.241 0.000 1.028 96 D CB 0.399 41.397 40.800 0.331 0.000 1.093 96 D HN 0.493 nan 8.370 nan 0.000 0.545 97 S N -1.441 114.334 115.700 0.124 0.000 2.447 97 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 97 S C 1.093 175.735 174.600 0.070 0.000 1.006 97 S CA 1.251 59.498 58.200 0.079 0.000 0.957 97 S CB -0.321 62.916 63.200 0.062 0.000 0.773 97 S HN 0.538 nan 8.310 nan 0.000 0.507 98 D N 0.416 120.868 120.400 0.086 0.000 2.369 98 D HA 0.328 4.967 4.640 -0.000 0.000 0.211 98 D C 1.327 177.675 176.300 0.081 0.000 1.077 98 D CA 0.651 54.695 54.000 0.074 0.000 0.842 98 D CB -0.022 40.824 40.800 0.076 0.000 0.947 98 D HN 0.477 nan 8.370 nan 0.000 0.509 99 G N 0.535 109.391 108.800 0.094 0.000 2.212 99 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 99 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 99 G C 1.111 176.075 174.900 0.107 0.000 1.002 99 G CA 0.659 45.815 45.100 0.093 0.000 0.729 99 G HN 0.476 nan 8.290 nan 0.000 0.517 100 A N -1.164 121.731 122.820 0.125 0.000 2.132 100 A HA 0.653 4.973 4.320 -0.000 0.000 0.213 100 A C 1.560 179.207 177.584 0.104 0.000 1.154 100 A CA 1.608 53.717 52.037 0.120 0.000 0.753 100 A CB 0.188 19.265 19.000 0.129 0.000 0.826 100 A HN 2.100 nan 8.150 nan 0.000 0.469 101 G N -2.092 106.764 108.800 0.094 0.000 2.489 101 G HA2 0.503 4.462 3.960 -0.000 0.000 0.305 101 G HA3 0.503 4.462 3.960 -0.000 0.000 0.305 101 G C -1.304 173.500 174.900 -0.160 0.000 1.311 101 G CA -0.081 44.871 45.100 -0.247 0.000 0.813 101 G HN 0.775 nan 8.290 nan 0.000 0.480 102 Y N -1.710 118.283 120.300 -0.511 0.000 2.562 102 Y HA 0.812 5.362 4.550 -0.000 0.000 0.345 102 Y C -0.728 174.962 175.900 -0.350 0.000 1.045 102 Y CA -1.462 56.511 58.100 -0.212 0.000 1.028 102 Y CB 0.999 39.449 38.460 -0.018 0.000 1.297 102 Y HN 0.633 nan 8.280 nan 0.000 0.463 103 H N 1.871 121.081 119.070 0.234 0.000 2.487 103 H HA 0.526 5.082 4.556 -0.000 0.000 0.333 103 H C -0.646 174.818 175.328 0.227 0.000 1.114 103 H CA -0.549 55.623 56.048 0.205 0.000 1.310 103 H CB 1.408 31.289 29.762 0.198 0.000 1.462 103 H HN 0.658 nan 8.280 nan 0.000 0.516 104 I N 4.449 125.191 120.570 0.287 0.000 2.281 104 I HA -0.005 4.165 4.170 -0.000 0.000 0.293 104 I C 0.693 176.910 176.117 0.167 0.000 1.085 104 I CA 0.115 61.541 61.300 0.208 0.000 1.257 104 I CB 0.549 38.643 38.000 0.156 0.000 1.430 104 I HN 0.553 nan 8.210 nan 0.000 0.489 105 L N 5.326 126.604 121.223 0.092 0.000 2.179 105 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 105 L C 0.227 177.254 176.870 0.262 0.000 1.096 105 L CA 0.725 55.568 54.840 0.004 0.000 0.779 105 L CB -0.001 41.716 42.059 -0.570 0.000 0.922 105 L HN 0.627 nan 8.230 nan 0.000 0.443 106 W N -0.827 120.505 121.300 0.055 0.000 3.363 106 W HA 0.479 5.139 4.660 -0.000 0.000 0.306 106 W C 0.045 176.619 176.519 0.092 0.000 1.253 106 W CA 0.220 57.660 57.345 0.158 0.000 1.195 106 W CB 0.807 30.453 29.460 0.310 0.000 1.366 106 W HN 0.120 nan 8.180 nan 0.000 0.551 107 G N 2.385 110.544 108.800 -1.067 0.000 2.632 107 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.224 107 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.224 107 G C 0.052 174.681 174.900 -0.452 0.000 1.341 107 G CA -0.230 44.181 45.100 -1.147 0.000 0.880 107 G HN 1.754 nan 8.290 nan 0.000 0.566 108 L N -0.383 120.643 121.223 -0.330 0.000 3.854 108 L HA -0.212 4.128 4.340 -0.000 0.000 0.460 108 L C 1.709 178.491 176.870 -0.145 0.000 1.228 108 L CA 0.861 55.601 54.840 -0.166 0.000 0.760 108 L CB -2.390 39.620 42.059 -0.080 0.000 1.597 108 L HN 1.430 nan 8.230 nan 0.000 0.852 109 T N -3.103 111.339 114.554 -0.187 0.000 2.802 109 T HA 0.173 4.523 4.350 -0.000 0.000 0.305 109 T C 1.192 175.841 174.700 -0.085 0.000 1.053 109 T CA 0.097 62.114 62.100 -0.139 0.000 1.058 109 T CB 0.899 69.673 68.868 -0.156 0.000 0.988 109 T HN 0.450 nan 8.240 nan 0.000 0.539 110 N N 1.398 120.062 118.700 -0.060 0.000 2.735 110 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 110 N C -0.239 175.254 175.510 -0.029 0.000 1.083 110 N CA 1.203 54.229 53.050 -0.040 0.000 0.703 110 N CB -0.971 37.491 38.487 -0.041 0.000 1.005 110 N HN 0.912 nan 8.380 nan 0.000 0.550 111 E N -4.899 115.285 120.200 -0.026 0.000 3.181 111 E HA -0.225 4.125 4.350 -0.000 0.000 0.293 111 E C 0.419 177.011 176.600 -0.012 0.000 0.936 111 E CA 1.196 57.588 56.400 -0.014 0.000 0.975 111 E CB -2.102 27.593 29.700 -0.007 0.000 1.496 111 E HN 0.722 nan 8.360 nan 0.000 0.429 112 A N 0.531 123.337 122.820 -0.023 0.000 2.406 112 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 112 A C 0.885 178.466 177.584 -0.005 0.000 1.082 112 A CA 0.205 52.233 52.037 -0.017 0.000 0.786 112 A CB 0.693 19.674 19.000 -0.032 0.000 1.029 112 A HN 0.621 nan 8.150 nan 0.000 0.495 113 V N -1.757 118.160 119.914 0.005 0.000 3.074 113 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 113 V C -3.003 173.091 176.094 0.001 0.000 1.117 113 V CA -2.760 59.553 62.300 0.022 0.000 1.014 113 V CB 1.422 33.262 31.823 0.028 0.000 1.057 113 V HN 0.684 nan 8.190 nan 0.000 0.438 114 P HA 0.126 nan 4.420 nan 0.000 0.269 114 P C 0.276 177.520 177.300 -0.093 0.000 1.217 114 P CA 0.326 63.363 63.100 -0.105 0.000 0.783 114 P CB 0.103 31.651 31.700 -0.255 0.000 0.898 115 T N 0.710 115.194 114.554 -0.117 0.000 2.872 115 T HA -0.081 4.269 4.350 -0.000 0.000 0.292 115 T C 1.482 176.149 174.700 -0.055 0.000 1.036 115 T CA 0.924 62.979 62.100 -0.075 0.000 1.136 115 T CB -0.187 68.609 68.868 -0.119 0.000 1.052 115 T HN 0.506 nan 8.240 nan 0.000 0.512 116 S N 2.995 118.703 115.700 0.013 0.000 2.500 116 S HA -0.043 4.427 4.470 -0.000 0.000 0.239 116 S C 1.141 175.776 174.600 0.059 0.000 0.989 116 S CA 0.661 58.882 58.200 0.034 0.000 0.951 116 S CB -0.003 63.235 63.200 0.063 0.000 0.759 116 S HN 0.809 nan 8.310 nan 0.000 0.523 117 E N 0.548 120.807 120.200 0.099 0.000 2.419 117 E HA 0.255 4.605 4.350 -0.000 0.000 0.190 117 E C 1.164 177.865 176.600 0.167 0.000 1.040 117 E CA -0.224 56.301 56.400 0.208 0.000 0.900 117 E CB 0.072 30.007 29.700 0.391 0.000 1.054 117 E HN 0.387 nan 8.360 nan 0.000 0.462 118 L N 1.788 122.976 121.223 -0.058 0.000 2.043 118 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 118 L C -0.914 175.859 176.870 -0.161 0.000 1.075 118 L CA 2.173 56.843 54.840 -0.282 0.000 0.752 118 L CB -1.051 40.714 42.059 -0.491 0.000 0.891 118 L HN 0.083 nan 8.230 nan 0.000 0.432 119 P HA -0.174 nan 4.420 nan 0.000 0.215 119 P C 1.572 178.901 177.300 0.048 0.000 1.157 119 P CA 2.057 65.168 63.100 0.017 0.000 0.868 119 P CB -0.188 31.514 31.700 0.005 0.000 0.788 120 A N -0.878 121.970 122.820 0.046 0.000 1.908 120 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 120 A C 2.205 179.781 177.584 -0.013 0.000 1.181 120 A CA 1.561 53.566 52.037 -0.053 0.000 0.627 120 A CB -1.716 17.196 19.000 -0.146 0.000 0.818 120 A HN 0.251 nan 8.150 nan 0.000 0.445 121 H N -1.741 117.383 119.070 0.091 0.000 2.276 121 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 121 H C 2.114 177.651 175.328 0.347 0.000 1.073 121 H CA 1.858 58.017 56.048 0.184 0.000 1.311 121 H CB -0.454 29.379 29.762 0.118 0.000 1.379 121 H HN 0.629 nan 8.280 nan 0.000 0.494 122 F N 0.878 120.927 119.950 0.164 0.000 2.134 122 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 122 F C 2.656 178.515 175.800 0.099 0.000 1.097 122 F CA 0.161 58.201 58.000 0.066 0.000 1.264 122 F CB -0.083 38.862 39.000 -0.092 0.000 1.001 122 F HN 0.031 nan 8.300 nan 0.000 0.479 123 L N -0.817 120.551 121.223 0.243 0.000 2.083 123 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 123 L C 2.446 179.371 176.870 0.091 0.000 1.083 123 L CA 0.992 55.907 54.840 0.126 0.000 0.752 123 L CB -0.674 41.419 42.059 0.057 0.000 0.899 123 L HN 0.024 nan 8.230 nan 0.000 0.433 124 S N -1.657 114.080 115.700 0.060 0.000 2.368 124 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 124 S C 1.897 176.522 174.600 0.041 0.000 1.029 124 S CA 0.661 58.858 58.200 -0.005 0.000 0.988 124 S CB -0.375 62.763 63.200 -0.104 0.000 0.838 124 S HN 0.439 nan 8.310 nan 0.000 0.462 125 H N 0.422 119.578 119.070 0.144 0.000 2.319 125 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 125 H C 2.510 177.908 175.328 0.116 0.000 1.097 125 H CA 1.500 57.653 56.048 0.174 0.000 1.285 125 H CB -0.718 29.213 29.762 0.282 0.000 1.368 125 H HN 0.398 nan 8.280 nan 0.000 0.495 126 C N 1.145 120.577 119.300 0.219 0.000 2.393 126 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 126 C C 2.727 177.769 174.990 0.086 0.000 1.215 126 C CA 0.865 59.958 59.018 0.125 0.000 1.743 126 C CB -0.450 27.346 27.740 0.094 0.000 2.044 126 C HN 0.583 nan 8.230 nan 0.000 0.464 127 E N 0.422 120.662 120.200 0.066 0.000 2.106 127 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 127 E C 2.362 178.985 176.600 0.038 0.000 0.984 127 E CA 0.846 57.268 56.400 0.037 0.000 0.806 127 E CB -0.407 29.301 29.700 0.014 0.000 0.750 127 E HN 0.556 nan 8.360 nan 0.000 0.458 128 R N 0.429 120.959 120.500 0.051 0.000 2.115 128 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 128 R C 2.492 178.832 176.300 0.067 0.000 1.100 128 R CA 0.347 56.477 56.100 0.050 0.000 0.980 128 R CB -0.687 29.638 30.300 0.042 0.000 0.875 128 R HN 0.263 nan 8.270 nan 0.000 0.445 129 I N 1.115 121.738 120.570 0.090 0.000 2.163 129 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 129 I C 2.247 178.394 176.117 0.050 0.000 1.085 129 I CA 1.566 62.912 61.300 0.077 0.000 1.347 129 I CB -0.191 37.859 38.000 0.083 0.000 1.044 129 I HN 0.115 nan 8.210 nan 0.000 0.408 130 K N 0.663 121.089 120.400 0.043 0.000 2.057 130 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 130 K C 2.226 178.840 176.600 0.024 0.000 1.050 130 K CA 1.493 57.797 56.287 0.029 0.000 0.935 130 K CB -0.284 32.231 32.500 0.024 0.000 0.715 130 K HN 0.309 nan 8.250 nan 0.000 0.439 131 A N 1.100 123.934 122.820 0.023 0.000 2.015 131 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 131 A C 1.932 179.530 177.584 0.023 0.000 1.163 131 A CA 1.902 53.949 52.037 0.016 0.000 0.646 131 A CB -0.441 18.565 19.000 0.010 0.000 0.806 131 A HN 0.451 nan 8.150 nan 0.000 0.448 132 T N -4.602 109.970 114.554 0.032 0.000 3.182 132 T HA 0.207 4.557 4.350 -0.000 0.000 0.277 132 T C 0.304 175.023 174.700 0.032 0.000 1.013 132 T CA 0.332 62.453 62.100 0.035 0.000 0.900 132 T CB -0.822 68.073 68.868 0.045 0.000 1.098 132 T HN 0.541 nan 8.240 nan 0.000 0.543 133 N N 1.204 119.921 118.700 0.028 0.000 2.714 133 N HA -0.255 4.485 4.740 -0.000 0.000 0.252 133 N C 1.034 176.559 175.510 0.026 0.000 1.014 133 N CA 0.629 53.693 53.050 0.024 0.000 0.735 133 N CB -1.372 37.127 38.487 0.019 0.000 0.924 133 N HN 1.089 nan 8.380 nan 0.000 0.540 134 G N -0.284 108.536 108.800 0.034 0.000 2.159 134 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.256 134 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.256 134 G C 0.745 175.669 174.900 0.040 0.000 0.977 134 G CA 1.012 46.133 45.100 0.035 0.000 0.652 134 G HN 0.567 nan 8.290 nan 0.000 0.531 135 K N 0.698 121.124 120.400 0.044 0.000 2.076 135 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 135 K C 0.737 177.377 176.600 0.066 0.000 1.051 135 K CA 1.003 57.318 56.287 0.046 0.000 0.949 135 K CB -0.163 32.361 32.500 0.041 0.000 0.726 135 K HN 0.346 nan 8.250 nan 0.000 0.443 136 D N 0.378 120.825 120.400 0.079 0.000 2.424 136 D HA 0.098 4.738 4.640 -0.000 0.000 0.244 136 D C 0.517 176.908 176.300 0.152 0.000 1.134 136 D CA 0.405 54.467 54.000 0.104 0.000 0.881 136 D CB 0.848 41.702 40.800 0.090 0.000 1.191 136 D HN 0.121 nan 8.370 nan 0.000 0.445 137 R N 0.578 121.190 120.500 0.186 0.000 2.544 137 R HA 0.207 4.547 4.340 -0.000 0.000 0.303 137 R C -0.692 175.848 176.300 0.401 0.000 0.939 137 R CA -0.093 56.157 56.100 0.250 0.000 1.102 137 R CB 1.130 31.530 30.300 0.168 0.000 1.440 137 R HN 0.155 nan 8.270 nan 0.000 0.532 138 V N 2.302 122.405 119.914 0.315 0.000 2.709 138 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 138 V C -0.714 175.450 176.094 0.117 0.000 1.062 138 V CA -0.801 61.687 62.300 0.313 0.000 0.901 138 V CB 2.803 34.767 31.823 0.236 0.000 1.003 138 V HN 0.018 nan 8.190 nan 0.000 0.425 139 I N 4.793 125.429 120.570 0.110 0.000 2.436 139 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 139 I C -0.433 175.754 176.117 0.117 0.000 1.010 139 I CA -0.392 60.894 61.300 -0.023 0.000 1.098 139 I CB 1.711 39.576 38.000 -0.225 0.000 1.266 139 I HN 0.671 nan 8.210 nan 0.000 0.434 140 M N 6.550 126.144 119.600 -0.009 0.000 2.259 140 M HA 0.393 4.873 4.480 -0.000 0.000 0.304 140 M C -1.622 174.491 176.300 -0.312 0.000 1.019 140 M CA -0.540 54.760 55.300 -0.001 0.000 0.922 140 M CB 1.967 34.612 32.600 0.075 0.000 1.600 140 M HN 0.631 nan 8.290 nan 0.000 0.433 141 H N 3.986 122.745 119.070 -0.518 0.000 2.505 141 H HA 0.645 5.200 4.556 -0.000 0.000 0.338 141 H C -1.949 173.120 175.328 -0.431 0.000 1.057 141 H CA -0.456 55.015 56.048 -0.961 0.000 1.202 141 H CB 1.286 30.093 29.762 -1.592 0.000 1.466 141 H HN 0.793 nan 8.280 nan 0.000 0.499 142 C N 4.859 123.673 119.300 -0.810 0.000 2.482 142 C HA 0.230 4.690 4.460 -0.000 0.000 0.317 142 C C -0.071 174.676 174.990 -0.406 0.000 1.197 142 C CA -0.711 57.984 59.018 -0.538 0.000 1.432 142 C CB 0.904 28.439 27.740 -0.341 0.000 2.062 142 C HN 0.973 nan 8.230 nan 0.000 0.471 143 H N 1.719 120.561 119.070 -0.380 0.000 2.970 143 H HA 0.290 4.846 4.556 -0.000 0.000 0.226 143 H C 0.785 176.009 175.328 -0.173 0.000 1.909 143 H CA -0.344 55.594 56.048 -0.184 0.000 1.388 143 H CB 0.204 29.930 29.762 -0.060 0.000 1.773 143 H HN 0.776 nan 8.280 nan 0.000 0.559 144 A N 1.953 124.598 122.820 -0.293 0.000 2.484 144 A HA 0.012 4.332 4.320 -0.000 0.000 0.268 144 A C 1.524 178.990 177.584 -0.197 0.000 1.114 144 A CA -0.307 51.373 52.037 -0.595 0.000 0.780 144 A CB 0.112 18.584 19.000 -0.879 0.000 1.061 144 A HN 0.599 nan 8.150 nan 0.000 0.505 145 T N 2.517 117.058 114.554 -0.021 0.000 2.652 145 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 145 T C 1.761 176.507 174.700 0.077 0.000 1.039 145 T CA 1.917 64.069 62.100 0.087 0.000 1.153 145 T CB -0.264 68.693 68.868 0.148 0.000 0.863 145 T HN 0.763 nan 8.240 nan 0.000 0.428 146 N N 1.075 119.812 118.700 0.061 0.000 2.216 146 N HA 0.073 4.813 4.740 -0.000 0.000 0.183 146 N C 2.007 177.573 175.510 0.093 0.000 1.017 146 N CA 0.679 53.774 53.050 0.076 0.000 0.861 146 N CB -0.315 38.209 38.487 0.062 0.000 0.986 146 N HN 0.319 nan 8.380 nan 0.000 0.428 147 L N 1.139 122.384 121.223 0.037 0.000 2.042 147 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 147 L C 2.272 179.222 176.870 0.134 0.000 1.076 147 L CA 1.004 55.889 54.840 0.075 0.000 0.749 147 L CB -0.397 41.615 42.059 -0.079 0.000 0.893 147 L HN 0.085 nan 8.230 nan 0.000 0.432 148 I N -0.280 120.353 120.570 0.104 0.000 2.127 148 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 148 I C 2.809 179.150 176.117 0.374 0.000 1.075 148 I CA 1.330 62.749 61.300 0.199 0.000 1.334 148 I CB -0.536 37.584 38.000 0.201 0.000 1.040 148 I HN 0.217 nan 8.210 nan 0.000 0.405 149 A N 0.845 123.857 122.820 0.318 0.000 1.908 149 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 149 A C 2.307 180.136 177.584 0.408 0.000 1.181 149 A CA 1.531 53.782 52.037 0.357 0.000 0.627 149 A CB -0.960 18.152 19.000 0.186 0.000 0.818 149 A HN 0.423 nan 8.150 nan 0.000 0.445 150 L N 0.120 121.531 121.223 0.314 0.000 2.191 150 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 150 L C 2.828 179.901 176.870 0.337 0.000 1.103 150 L CA 1.672 56.679 54.840 0.278 0.000 0.769 150 L CB -0.865 41.316 42.059 0.202 0.000 0.908 150 L HN 0.694 nan 8.230 nan 0.000 0.438 151 T N -4.094 110.679 114.554 0.365 0.000 3.051 151 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 151 T C 1.386 176.173 174.700 0.146 0.000 1.127 151 T CA 0.813 63.028 62.100 0.190 0.000 1.107 151 T CB -0.407 68.352 68.868 -0.181 0.000 0.898 151 T HN 0.302 nan 8.240 nan 0.000 0.517 152 Y N 1.149 121.655 120.300 0.343 0.000 2.523 152 Y HA 0.308 4.858 4.550 -0.000 0.000 0.279 152 Y C 2.429 178.433 175.900 0.173 0.000 1.139 152 Y CA 0.124 58.419 58.100 0.324 0.000 1.296 152 Y CB 0.216 38.803 38.460 0.211 0.000 1.045 152 Y HN 0.339 nan 8.280 nan 0.000 0.538 153 V N -4.089 115.977 119.914 0.253 0.000 3.137 153 V HA 0.257 4.377 4.120 -0.000 0.000 0.236 153 V C 0.555 176.648 176.094 -0.002 0.000 1.260 153 V CA -0.236 62.125 62.300 0.101 0.000 1.244 153 V CB -0.211 31.650 31.823 0.064 0.000 1.016 153 V HN -0.036 nan 8.190 nan 0.000 0.477 154 L N 2.329 123.532 121.223 -0.032 0.000 2.417 154 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 154 L C 0.605 177.475 176.870 -0.000 0.000 1.158 154 L CA 0.042 54.801 54.840 -0.135 0.000 0.819 154 L CB 0.837 42.619 42.059 -0.461 0.000 1.112 154 L HN 0.412 nan 8.230 nan 0.000 0.458 155 E N 2.399 122.591 120.200 -0.014 0.000 2.452 155 E HA -0.084 4.266 4.350 -0.000 0.000 0.261 155 E C -0.324 176.343 176.600 0.112 0.000 0.987 155 E CA 0.017 56.439 56.400 0.037 0.000 0.926 155 E CB 0.331 30.036 29.700 0.009 0.000 0.934 155 E HN 0.511 nan 8.360 nan 0.000 0.452 156 N N 4.381 123.132 118.700 0.085 0.000 2.895 156 N HA 0.047 4.787 4.740 -0.000 0.000 0.277 156 N C -1.302 174.221 175.510 0.022 0.000 1.185 156 N CA -0.067 53.021 53.050 0.063 0.000 1.106 156 N CB 0.298 38.772 38.487 -0.022 0.000 1.422 156 N HN 0.377 nan 8.380 nan 0.000 0.521 157 D N -0.402 120.030 120.400 0.054 0.000 2.936 157 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 157 D C 0.736 177.039 176.300 0.004 0.000 1.248 157 D CA -0.546 53.461 54.000 0.012 0.000 0.903 157 D CB 1.445 42.254 40.800 0.015 0.000 1.544 157 D HN -0.081 nan 8.370 nan 0.000 0.543 158 T N 1.819 116.338 114.554 -0.058 0.000 2.665 158 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 158 T C 1.832 176.476 174.700 -0.093 0.000 1.035 158 T CA 1.828 63.857 62.100 -0.118 0.000 1.151 158 T CB -0.242 68.537 68.868 -0.150 0.000 0.862 158 T HN 0.562 nan 8.240 nan 0.000 0.438 159 A N 0.709 123.493 122.820 -0.060 0.000 1.877 159 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 159 A C 2.603 180.136 177.584 -0.086 0.000 1.186 159 A CA 1.447 53.437 52.037 -0.079 0.000 0.620 159 A CB -1.007 17.973 19.000 -0.032 0.000 0.822 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 V N -1.511 118.384 119.914 -0.033 0.000 2.295 160 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 160 V C 2.287 178.361 176.094 -0.034 0.000 1.049 160 V CA 2.142 64.423 62.300 -0.032 0.000 1.024 160 V CB -0.863 30.948 31.823 -0.020 0.000 0.648 160 V HN 0.562 nan 8.190 nan 0.000 0.447 161 F N 1.058 120.936 119.950 -0.119 0.000 2.113 161 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 161 F C 2.555 178.253 175.800 -0.170 0.000 1.103 161 F CA 2.096 60.029 58.000 -0.113 0.000 1.248 161 F CB -0.663 38.261 39.000 -0.127 0.000 0.999 161 F HN 0.090 nan 8.300 nan 0.000 0.475 162 T N -0.160 114.375 114.554 -0.031 0.000 2.684 162 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 162 T C 2.006 176.361 174.700 -0.575 0.000 1.036 162 T CA 1.754 63.640 62.100 -0.357 0.000 1.148 162 T CB -0.289 68.217 68.868 -0.604 0.000 0.863 162 T HN 0.035 nan 8.240 nan 0.000 0.436 163 R N 1.216 121.474 120.500 -0.403 0.000 2.081 163 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 163 R C 2.453 178.753 176.300 -0.000 0.000 1.131 163 R CA 1.461 57.446 56.100 -0.191 0.000 0.960 163 R CB -0.636 29.623 30.300 -0.069 0.000 0.856 163 R HN 0.277 nan 8.270 nan 0.000 0.436 164 Q N 0.326 120.111 119.800 -0.024 0.000 2.084 164 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 164 Q C 2.274 178.317 176.000 0.071 0.000 0.978 164 Q CA 1.607 57.425 55.803 0.025 0.000 0.844 164 Q CB -0.328 28.394 28.738 -0.028 0.000 0.898 164 Q HN 0.408 nan 8.270 nan 0.000 0.426 165 L N -1.104 120.175 121.223 0.093 0.000 2.046 165 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 165 L C 2.332 179.386 176.870 0.307 0.000 1.077 165 L CA 0.917 55.894 54.840 0.228 0.000 0.747 165 L CB -0.530 41.753 42.059 0.374 0.000 0.896 165 L HN 0.282 nan 8.230 nan 0.000 0.432 166 W N 0.909 122.260 121.300 0.086 0.000 2.338 166 W HA -0.167 4.493 4.660 -0.000 0.000 0.304 166 W C 2.536 179.038 176.519 -0.029 0.000 1.212 166 W CA 0.892 58.210 57.345 -0.046 0.000 1.264 166 W CB -0.795 28.637 29.460 -0.045 0.000 1.142 166 W HN 0.270 nan 8.180 nan 0.000 0.512 167 E N -1.228 119.120 120.200 0.247 0.000 2.204 167 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 167 E C 2.323 178.977 176.600 0.089 0.000 0.989 167 E CA 1.099 57.584 56.400 0.142 0.000 0.824 167 E CB -0.592 29.182 29.700 0.123 0.000 0.756 167 E HN 0.221 nan 8.360 nan 0.000 0.477 168 G N -0.067 108.785 108.800 0.087 0.000 2.920 168 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 168 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 168 G C 0.213 175.140 174.900 0.045 0.000 1.159 168 G CA 0.005 45.129 45.100 0.041 0.000 0.784 168 G HN 0.003 nan 8.290 nan 0.000 0.535 169 S N -1.848 113.885 115.700 0.055 0.000 2.570 169 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 169 S C 0.768 175.362 174.600 -0.010 0.000 1.143 169 S CA -0.573 57.644 58.200 0.028 0.000 0.921 169 S CB 1.337 64.564 63.200 0.045 0.000 1.108 169 S HN 0.046 nan 8.310 nan 0.000 0.456 170 T N 2.075 116.611 114.554 -0.030 0.000 2.699 170 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 170 T C 1.519 176.122 174.700 -0.161 0.000 1.036 170 T CA 1.417 63.474 62.100 -0.073 0.000 1.147 170 T CB -0.140 68.699 68.868 -0.049 0.000 0.862 170 T HN 0.580 nan 8.240 nan 0.000 0.446 171 E N 0.085 120.191 120.200 -0.157 0.000 2.338 171 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 171 E C 2.380 178.793 176.600 -0.310 0.000 1.007 171 E CA 0.307 56.561 56.400 -0.243 0.000 0.849 171 E CB -0.283 29.323 29.700 -0.158 0.000 0.774 171 E HN 0.528 nan 8.360 nan 0.000 0.506 172 C N 0.675 119.801 119.300 -0.290 0.000 2.413 172 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 172 C C 2.708 177.162 174.990 -0.893 0.000 1.236 172 C CA 0.602 59.286 59.018 -0.556 0.000 1.735 172 C CB -1.061 26.508 27.740 -0.285 0.000 2.031 172 C HN 0.474 nan 8.230 nan 0.000 0.474 173 L N 0.566 121.306 121.223 -0.806 0.000 2.127 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 173 L C 2.326 178.802 176.870 -0.656 0.000 1.089 173 L CA 1.565 55.722 54.840 -1.138 0.000 0.757 173 L CB -0.176 41.117 42.059 -1.276 0.000 0.899 173 L HN 0.218 nan 8.230 nan 0.000 0.434 174 V N -1.185 118.403 119.914 -0.543 0.000 2.453 174 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 174 V C 2.311 178.251 176.094 -0.257 0.000 1.048 174 V CA 1.427 63.464 62.300 -0.438 0.000 1.049 174 V CB 0.082 31.478 31.823 -0.712 0.000 0.672 174 V HN 0.313 nan 8.190 nan 0.000 0.457 175 V N -0.129 119.640 119.914 -0.241 0.000 2.535 175 V HA -0.007 4.113 4.120 -0.000 0.000 0.246 175 V C 1.062 177.249 176.094 0.156 0.000 1.045 175 V CA 1.356 63.641 62.300 -0.024 0.000 1.058 175 V CB -0.443 31.419 31.823 0.066 0.000 0.689 175 V HN 0.708 nan 8.190 nan 0.000 0.461 176 F N -0.893 119.110 119.950 0.089 0.000 2.584 176 F HA 0.554 5.080 4.527 -0.000 0.000 0.328 176 F C -1.918 174.064 175.800 0.302 0.000 1.407 176 F CA -2.712 55.394 58.000 0.177 0.000 1.145 176 F CB 0.089 39.198 39.000 0.182 0.000 1.440 176 F HN -0.061 nan 8.300 nan 0.000 0.580 177 P HA -0.141 nan 4.420 nan 0.000 0.222 177 P C 0.479 178.023 177.300 0.406 0.000 1.147 177 P CA 1.284 64.476 63.100 0.154 0.000 0.790 177 P CB 0.397 32.103 31.700 0.010 0.000 0.780 178 D N -0.384 120.236 120.400 0.366 0.000 2.363 178 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 178 D C 1.494 178.090 176.300 0.493 0.000 0.994 178 D CA 1.061 55.267 54.000 0.343 0.000 0.890 178 D CB -0.040 40.883 40.800 0.205 0.000 0.906 178 D HN 0.188 nan 8.370 nan 0.000 0.530 179 G N -0.045 109.102 108.800 0.580 0.000 2.642 179 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 179 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 179 G C -0.529 174.465 174.900 0.157 0.000 1.338 179 G CA -0.325 45.005 45.100 0.384 0.000 0.883 179 G HN 0.157 nan 8.290 nan 0.000 0.570 180 V N 1.294 121.098 119.914 -0.183 0.000 2.444 180 V HA 0.692 4.812 4.120 -0.000 0.000 0.294 180 V C 1.148 176.846 176.094 -0.659 0.000 1.022 180 V CA 0.119 62.189 62.300 -0.384 0.000 0.850 180 V CB 1.100 32.707 31.823 -0.359 0.000 0.992 180 V HN 1.701 nan 8.190 nan 0.000 0.426 181 G N 3.680 112.011 108.800 -0.782 0.000 2.503 181 G HA2 0.604 4.564 3.960 -0.000 0.000 0.257 181 G HA3 0.604 4.564 3.960 -0.000 0.000 0.257 181 G C -0.848 173.825 174.900 -0.378 0.000 1.214 181 G CA -0.220 44.498 45.100 -0.637 0.000 0.839 181 G HN 0.732 nan 8.290 nan 0.000 0.559 182 I N 1.158 121.556 120.570 -0.287 0.000 2.571 182 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 182 I C -0.616 175.393 176.117 -0.180 0.000 1.115 182 I CA -0.905 60.236 61.300 -0.265 0.000 1.045 182 I CB 1.487 39.282 38.000 -0.342 0.000 1.238 182 I HN 0.296 nan 8.210 nan 0.000 0.424 183 L N 8.010 129.134 121.223 -0.165 0.000 2.416 183 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 183 L C -2.063 174.701 176.870 -0.177 0.000 1.093 183 L CA -1.775 52.962 54.840 -0.171 0.000 0.801 183 L CB 0.755 42.676 42.059 -0.230 0.000 1.191 183 L HN 0.426 nan 8.230 nan 0.000 0.459 184 P HA -0.082 nan 4.420 nan 0.000 0.274 184 P C -0.898 176.338 177.300 -0.106 0.000 1.246 184 P CA -0.510 62.540 63.100 -0.083 0.000 0.795 184 P CB 0.413 32.093 31.700 -0.033 0.000 1.006 185 W N 2.687 123.890 121.300 -0.162 0.000 2.314 185 W HA 0.142 4.802 4.660 -0.000 0.000 0.339 185 W C -0.498 175.934 176.519 -0.145 0.000 1.293 185 W CA 0.738 58.012 57.345 -0.119 0.000 1.288 185 W CB 0.004 29.535 29.460 0.118 0.000 1.186 185 W HN 0.214 nan 8.180 nan 0.000 0.566 186 M N 5.586 124.491 119.600 -1.159 0.000 2.550 186 M HA 0.221 4.701 4.480 -0.000 0.000 0.292 186 M C -0.711 174.564 176.300 -1.709 0.000 1.221 186 M CA -1.314 53.322 55.300 -1.108 0.000 0.873 186 M CB 1.761 33.902 32.600 -0.765 0.000 1.727 186 M HN -0.062 nan 8.290 nan 0.000 0.459 187 V N 4.206 123.471 119.914 -1.081 0.000 2.557 187 V HA 0.085 4.205 4.120 -0.000 0.000 0.301 187 V C -1.815 173.959 176.094 -0.533 0.000 1.026 187 V CA -0.516 61.397 62.300 -0.645 0.000 1.137 187 V CB -0.423 31.279 31.823 -0.201 0.000 0.917 187 V HN 0.609 nan 8.190 nan 0.000 0.484 188 P HA 0.322 nan 4.420 nan 0.000 0.276 188 P C 0.651 177.894 177.300 -0.095 0.000 1.261 188 P CA 0.469 63.412 63.100 -0.261 0.000 0.800 188 P CB 1.032 32.785 31.700 0.089 0.000 1.066 189 G N -0.719 108.071 108.800 -0.017 0.000 2.143 189 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 189 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 189 G C 0.209 175.095 174.900 -0.023 0.000 0.991 189 G CA 0.493 45.611 45.100 0.031 0.000 0.689 189 G HN 0.938 nan 8.290 nan 0.000 0.522 190 T N -3.421 111.081 114.554 -0.086 0.000 2.950 190 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 190 T C 0.831 175.480 174.700 -0.086 0.000 1.035 190 T CA 0.089 62.134 62.100 -0.091 0.000 1.028 190 T CB 2.025 70.813 68.868 -0.134 0.000 1.109 190 T HN -0.128 nan 8.240 nan 0.000 0.514 191 D N 0.794 121.155 120.400 -0.065 0.000 2.117 191 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 191 D C 2.325 178.572 176.300 -0.089 0.000 0.987 191 D CA 1.615 55.581 54.000 -0.057 0.000 0.829 191 D CB -0.495 40.282 40.800 -0.037 0.000 0.961 191 D HN 0.742 nan 8.370 nan 0.000 0.460 192 A N 1.242 123.994 122.820 -0.113 0.000 1.883 192 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 192 A C 2.326 179.787 177.584 -0.204 0.000 1.186 192 A CA 0.924 52.877 52.037 -0.140 0.000 0.624 192 A CB -0.776 18.139 19.000 -0.141 0.000 0.822 192 A HN 0.257 nan 8.150 nan 0.000 0.444 193 I N -0.652 119.749 120.570 -0.283 0.000 2.394 193 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 193 I C 2.345 178.289 176.117 -0.288 0.000 1.136 193 I CA 1.127 62.168 61.300 -0.430 0.000 1.425 193 I CB -0.321 37.238 38.000 -0.734 0.000 1.079 193 I HN 0.361 nan 8.210 nan 0.000 0.425 194 G N 0.647 109.342 108.800 -0.174 0.000 2.421 194 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 194 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 194 G C 1.437 176.272 174.900 -0.108 0.000 1.171 194 G CA 0.844 45.878 45.100 -0.109 0.000 0.775 194 G HN 0.567 nan 8.290 nan 0.000 0.543 195 Q N 0.389 120.131 119.800 -0.097 0.000 2.119 195 Q HA 0.122 4.462 4.340 -0.000 0.000 0.201 195 Q C 2.705 178.649 176.000 -0.094 0.000 0.972 195 Q CA 1.349 57.106 55.803 -0.077 0.000 0.847 195 Q CB -0.542 28.160 28.738 -0.060 0.000 0.903 195 Q HN 0.382 nan 8.270 nan 0.000 0.433 196 A N 1.706 124.448 122.820 -0.131 0.000 1.902 196 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 196 A C 2.310 179.822 177.584 -0.120 0.000 1.181 196 A CA 1.985 53.940 52.037 -0.136 0.000 0.623 196 A CB -1.001 17.883 19.000 -0.195 0.000 0.818 196 A HN 0.448 nan 8.150 nan 0.000 0.443 197 T N 0.230 114.702 114.554 -0.136 0.000 2.737 197 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 197 T C 2.256 176.880 174.700 -0.127 0.000 1.038 197 T CA 1.549 63.568 62.100 -0.134 0.000 1.144 197 T CB -0.473 68.243 68.868 -0.253 0.000 0.866 197 T HN 0.595 nan 8.240 nan 0.000 0.434 198 A N 1.148 123.900 122.820 -0.112 0.000 1.933 198 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 198 A C 2.266 179.824 177.584 -0.043 0.000 1.175 198 A CA 2.003 53.999 52.037 -0.068 0.000 0.628 198 A CB -0.788 18.188 19.000 -0.040 0.000 0.814 198 A HN 0.471 nan 8.150 nan 0.000 0.444 199 Q N -0.382 119.392 119.800 -0.044 0.000 2.096 199 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 199 Q C 1.921 177.912 176.000 -0.015 0.000 0.982 199 Q CA 1.929 57.714 55.803 -0.030 0.000 0.850 199 Q CB -0.128 28.589 28.738 -0.035 0.000 0.901 199 Q HN 0.628 nan 8.270 nan 0.000 0.422 200 E N -0.575 119.622 120.200 -0.005 0.000 2.150 200 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 200 E C 1.761 178.407 176.600 0.078 0.000 0.985 200 E CA 0.764 57.207 56.400 0.071 0.000 0.814 200 E CB -0.095 29.637 29.700 0.053 0.000 0.752 200 E HN 0.471 nan 8.360 nan 0.000 0.466 201 M N 0.661 120.266 119.600 0.008 0.000 2.446 201 M HA -0.128 4.351 4.480 -0.000 0.000 0.263 201 M C 1.886 178.176 176.300 -0.017 0.000 1.066 201 M CA 1.119 56.418 55.300 -0.002 0.000 1.087 201 M CB -0.645 31.936 32.600 -0.031 0.000 1.406 201 M HN 0.135 nan 8.290 nan 0.000 0.459 202 Q N 0.032 119.814 119.800 -0.031 0.000 2.170 202 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 202 Q C 1.589 177.532 176.000 -0.095 0.000 0.976 202 Q CA 0.993 56.769 55.803 -0.045 0.000 0.858 202 Q CB 0.103 28.817 28.738 -0.041 0.000 0.907 202 Q HN 0.447 nan 8.270 nan 0.000 0.433 203 K N -0.919 119.366 120.400 -0.192 0.000 2.399 203 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 203 K C 0.336 176.586 176.600 -0.582 0.000 1.103 203 K CA 0.436 56.467 56.287 -0.427 0.000 0.986 203 K CB 0.909 33.030 32.500 -0.631 0.000 0.952 203 K HN 0.208 nan 8.250 nan 0.000 0.541 204 H N -0.486 118.590 119.070 0.010 0.000 2.895 204 H HA 0.162 4.718 4.556 -0.000 0.000 0.373 204 H C 0.521 175.850 175.328 0.001 0.000 1.174 204 H CA -0.354 55.703 56.048 0.015 0.000 1.144 204 H CB 2.118 31.869 29.762 -0.018 0.000 1.793 204 H HN -0.062 nan 8.280 nan 0.000 0.551 205 S N 1.349 117.134 115.700 0.141 0.000 2.528 205 S HA 0.192 4.662 4.470 -0.000 0.000 0.219 205 S C 0.531 175.130 174.600 -0.002 0.000 0.985 205 S CA -0.078 58.162 58.200 0.066 0.000 0.914 205 S CB 0.170 63.422 63.200 0.086 0.000 0.776 205 S HN 0.339 nan 8.310 nan 0.000 0.526 206 L N 1.636 122.836 121.223 -0.039 0.000 2.386 206 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 206 L C -1.374 175.394 176.870 -0.169 0.000 0.993 206 L CA -0.859 53.883 54.840 -0.164 0.000 0.819 206 L CB 2.397 44.250 42.059 -0.343 0.000 1.294 206 L HN -0.033 nan 8.230 nan 0.000 0.414 207 V N 4.036 123.844 119.914 -0.177 0.000 2.623 207 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 207 V C -0.315 175.651 176.094 -0.213 0.000 1.054 207 V CA -0.491 61.698 62.300 -0.185 0.000 0.882 207 V CB 2.202 33.950 31.823 -0.125 0.000 1.002 207 V HN 0.510 nan 8.190 nan 0.000 0.424 208 L N 3.550 124.623 121.223 -0.250 0.000 2.307 208 L HA 0.484 4.824 4.340 -0.000 0.000 0.282 208 L C -1.039 175.831 176.870 -0.001 0.000 1.051 208 L CA -0.235 54.459 54.840 -0.244 0.000 0.804 208 L CB 1.364 43.131 42.059 -0.486 0.000 1.197 208 L HN 0.585 nan 8.230 nan 0.000 0.431 209 W N 4.220 125.357 121.300 -0.272 0.000 2.282 209 W HA 0.384 5.044 4.660 -0.000 0.000 0.322 209 W C -2.132 174.218 176.519 -0.280 0.000 1.011 209 W CA -3.116 54.055 57.345 -0.289 0.000 1.392 209 W CB 0.143 29.413 29.460 -0.317 0.000 1.215 209 W HN 0.171 nan 8.180 nan 0.000 0.394 210 P HA -0.042 nan 4.420 nan 0.000 0.265 210 P C -0.061 176.933 177.300 -0.509 0.000 1.187 210 P CA 0.525 63.211 63.100 -0.689 0.000 0.766 210 P CB 0.133 31.117 31.700 -1.193 0.000 0.820 211 F N -1.569 118.356 119.950 -0.042 0.000 3.034 211 F HA -0.298 4.229 4.527 -0.000 0.000 0.286 211 F C 1.040 176.989 175.800 0.248 0.000 0.804 211 F CA 1.049 59.056 58.000 0.012 0.000 1.161 211 F CB -2.290 36.699 39.000 -0.018 0.000 1.317 211 F HN 0.607 nan 8.300 nan 0.000 0.453 212 H N -1.618 117.556 119.070 0.173 0.000 1.785 212 H HA 0.553 5.109 4.556 -0.000 0.000 0.156 212 H C 1.251 176.543 175.328 -0.059 0.000 1.015 212 H CA 0.430 56.537 56.048 0.097 0.000 1.056 212 H CB 1.273 31.186 29.762 0.252 0.000 0.903 212 H HN 0.254 nan 8.280 nan 0.000 0.313 213 G N 0.798 109.732 108.800 0.224 0.000 2.399 213 G HA2 0.332 4.292 3.960 -0.000 0.000 0.256 213 G HA3 0.332 4.292 3.960 -0.000 0.000 0.256 213 G C -1.960 172.893 174.900 -0.078 0.000 1.236 213 G CA 0.070 45.201 45.100 0.051 0.000 0.914 213 G HN 0.405 nan 8.290 nan 0.000 0.482 214 V N -0.414 119.389 119.914 -0.185 0.000 2.925 214 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 214 V C -1.651 174.263 176.094 -0.299 0.000 1.104 214 V CA -0.941 61.199 62.300 -0.266 0.000 0.954 214 V CB 1.860 33.482 31.823 -0.334 0.000 1.022 214 V HN 0.687 nan 8.190 nan 0.000 0.427 215 F N 3.129 122.800 119.950 -0.466 0.000 2.495 215 F HA 0.881 5.408 4.527 -0.000 0.000 0.327 215 F C 0.698 176.313 175.800 -0.308 0.000 1.103 215 F CA -0.104 57.646 58.000 -0.417 0.000 0.949 215 F CB 2.371 41.043 39.000 -0.547 0.000 1.142 215 F HN 0.660 nan 8.300 nan 0.000 0.457 216 G N 0.671 109.396 108.800 -0.125 0.000 2.563 216 G HA2 0.544 4.504 3.960 -0.000 0.000 0.302 216 G HA3 0.544 4.504 3.960 -0.000 0.000 0.302 216 G C -1.724 173.150 174.900 -0.043 0.000 1.301 216 G CA -0.763 44.280 45.100 -0.095 0.000 0.965 216 G HN 0.608 nan 8.290 nan 0.000 0.480 217 S N -0.796 114.895 115.700 -0.016 0.000 2.536 217 S HA 0.918 5.388 4.470 -0.000 0.000 0.287 217 S C 0.010 174.637 174.600 0.046 0.000 1.101 217 S CA 0.173 58.377 58.200 0.006 0.000 0.950 217 S CB 1.639 64.834 63.200 -0.008 0.000 1.056 217 S HN 1.748 nan 8.310 nan 0.000 0.481 218 G N 2.489 111.333 108.800 0.074 0.000 2.550 218 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 218 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 218 G C -2.873 172.093 174.900 0.109 0.000 1.402 218 G CA -0.879 44.276 45.100 0.092 0.000 0.784 218 G HN 0.410 nan 8.290 nan 0.000 0.482 219 P HA 0.103 nan 4.420 nan 0.000 0.224 219 P C 0.828 178.194 177.300 0.110 0.000 1.157 219 P CA 1.259 64.417 63.100 0.095 0.000 0.799 219 P CB 0.286 32.027 31.700 0.069 0.000 0.809 220 T N -4.619 110.007 114.554 0.120 0.000 2.883 220 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 220 T C 1.062 175.865 174.700 0.173 0.000 1.117 220 T CA -0.824 61.359 62.100 0.138 0.000 1.006 220 T CB 0.970 69.893 68.868 0.092 0.000 1.191 220 T HN -0.224 nan 8.240 nan 0.000 0.508 221 L N 0.375 121.720 121.223 0.203 0.000 2.013 221 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 221 L C 2.350 179.342 176.870 0.204 0.000 1.073 221 L CA 1.712 56.677 54.840 0.208 0.000 0.753 221 L CB -0.548 41.631 42.059 0.201 0.000 0.890 221 L HN 0.709 nan 8.230 nan 0.000 0.432 222 D N -0.485 120.008 120.400 0.155 0.000 2.117 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 222 D C 2.257 178.674 176.300 0.195 0.000 0.987 222 D CA 0.944 55.034 54.000 0.149 0.000 0.829 222 D CB -0.070 40.783 40.800 0.088 0.000 0.961 222 D HN 0.261 nan 8.370 nan 0.000 0.460 223 E N 0.032 120.326 120.200 0.157 0.000 2.110 223 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 223 E C 2.101 178.800 176.600 0.165 0.000 0.988 223 E CA 0.928 57.416 56.400 0.146 0.000 0.804 223 E CB -0.318 29.450 29.700 0.113 0.000 0.745 223 E HN 0.298 nan 8.360 nan 0.000 0.458 224 T N 0.928 115.589 114.554 0.178 0.000 2.770 224 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 224 T C 1.665 176.472 174.700 0.179 0.000 1.039 224 T CA 0.807 62.999 62.100 0.154 0.000 1.142 224 T CB -0.473 68.486 68.868 0.151 0.000 0.868 224 T HN 0.149 nan 8.240 nan 0.000 0.435 225 F N 2.082 122.104 119.950 0.120 0.000 2.126 225 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 225 F C 2.395 178.299 175.800 0.174 0.000 1.096 225 F CA 1.452 59.553 58.000 0.168 0.000 1.255 225 F CB -0.589 38.513 39.000 0.169 0.000 0.997 225 F HN 0.195 nan 8.300 nan 0.000 0.479 226 G N 0.294 109.334 108.800 0.400 0.000 2.408 226 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 226 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 226 G C 1.526 176.524 174.900 0.163 0.000 1.150 226 G CA 0.874 46.149 45.100 0.292 0.000 0.776 226 G HN 0.431 nan 8.290 nan 0.000 0.542 227 L N 0.755 122.052 121.223 0.123 0.000 1.989 227 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 227 L C 2.652 179.506 176.870 -0.026 0.000 1.071 227 L CA 1.538 56.430 54.840 0.088 0.000 0.749 227 L CB -0.454 41.643 42.059 0.064 0.000 0.890 227 L HN 0.256 nan 8.230 nan 0.000 0.431 228 I N -0.401 120.090 120.570 -0.131 0.000 2.226 228 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 228 I C 2.209 178.145 176.117 -0.301 0.000 1.100 228 I CA 1.555 62.665 61.300 -0.317 0.000 1.374 228 I CB -0.504 37.223 38.000 -0.454 0.000 1.057 228 I HN 0.343 nan 8.210 nan 0.000 0.413 229 D N 0.484 120.801 120.400 -0.138 0.000 2.149 229 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 229 D C 2.121 178.489 176.300 0.113 0.000 0.990 229 D CA 1.513 55.580 54.000 0.113 0.000 0.839 229 D CB 0.024 40.974 40.800 0.250 0.000 0.948 229 D HN 0.197 nan 8.370 nan 0.000 0.460 230 T N -0.285 114.339 114.554 0.118 0.000 2.708 230 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 230 T C 1.948 176.770 174.700 0.204 0.000 1.037 230 T CA 1.684 63.891 62.100 0.179 0.000 1.146 230 T CB -0.504 68.509 68.868 0.242 0.000 0.865 230 T HN 0.231 nan 8.240 nan 0.000 0.435 231 A N 1.405 124.305 122.820 0.133 0.000 1.933 231 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 231 A C 2.201 179.788 177.584 0.004 0.000 1.175 231 A CA 2.019 54.083 52.037 0.045 0.000 0.628 231 A CB -0.557 18.247 19.000 -0.326 0.000 0.814 231 A HN 0.487 nan 8.150 nan 0.000 0.444 232 E N 0.179 120.329 120.200 -0.083 0.000 2.152 232 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 232 E C 1.897 178.525 176.600 0.047 0.000 0.983 232 E CA 1.637 57.985 56.400 -0.088 0.000 0.818 232 E CB -0.153 29.387 29.700 -0.267 0.000 0.758 232 E HN 0.438 nan 8.360 nan 0.000 0.467 233 K N 0.103 120.559 120.400 0.094 0.000 2.026 233 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 233 K C 2.234 178.880 176.600 0.078 0.000 1.048 233 K CA 1.704 58.054 56.287 0.104 0.000 0.929 233 K CB -0.970 31.600 32.500 0.116 0.000 0.713 233 K HN 0.097 nan 8.250 nan 0.000 0.439 234 S N -0.417 115.341 115.700 0.097 0.000 2.370 234 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 234 S C 1.972 176.596 174.600 0.040 0.000 1.033 234 S CA 1.436 59.688 58.200 0.087 0.000 1.011 234 S CB -0.627 62.671 63.200 0.164 0.000 0.852 234 S HN 0.464 nan 8.310 nan 0.000 0.457 235 A N 0.891 123.742 122.820 0.052 0.000 1.908 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 235 A C 2.180 179.761 177.584 -0.004 0.000 1.181 235 A CA 1.918 53.971 52.037 0.027 0.000 0.627 235 A CB -0.995 18.038 19.000 0.055 0.000 0.818 235 A HN 0.748 nan 8.150 nan 0.000 0.445 236 Q N -0.263 119.549 119.800 0.021 0.000 2.061 236 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 236 Q C 1.998 177.986 176.000 -0.019 0.000 0.984 236 Q CA 2.074 57.889 55.803 0.021 0.000 0.846 236 Q CB -0.241 28.530 28.738 0.055 0.000 0.902 236 Q HN 0.417 nan 8.270 nan 0.000 0.421 237 V N 1.133 121.031 119.914 -0.026 0.000 2.287 237 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 237 V C 2.374 178.379 176.094 -0.148 0.000 1.053 237 V CA 1.698 63.965 62.300 -0.055 0.000 1.027 237 V CB -0.539 31.266 31.823 -0.030 0.000 0.646 237 V HN 0.398 nan 8.190 nan 0.000 0.447 238 L N -0.589 120.497 121.223 -0.229 0.000 2.046 238 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 238 L C 2.471 178.956 176.870 -0.642 0.000 1.077 238 L CA 1.081 55.580 54.840 -0.569 0.000 0.747 238 L CB -0.661 41.044 42.059 -0.590 0.000 0.896 238 L HN 0.193 nan 8.230 nan 0.000 0.432 239 V N -0.016 119.738 119.914 -0.266 0.000 2.343 239 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 239 V C 2.489 178.555 176.094 -0.048 0.000 1.051 239 V CA 1.795 64.045 62.300 -0.083 0.000 1.036 239 V CB -0.523 31.308 31.823 0.012 0.000 0.654 239 V HN 0.427 nan 8.190 nan 0.000 0.451 240 K N -0.367 119.996 120.400 -0.062 0.000 2.026 240 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 240 K C 2.068 178.661 176.600 -0.013 0.000 1.048 240 K CA 1.482 57.756 56.287 -0.021 0.000 0.929 240 K CB -0.433 32.056 32.500 -0.019 0.000 0.713 240 K HN 0.325 nan 8.250 nan 0.000 0.439 241 V N 0.768 120.637 119.914 -0.076 0.000 2.295 241 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 241 V C 1.987 178.153 176.094 0.120 0.000 1.049 241 V CA 1.667 63.960 62.300 -0.012 0.000 1.024 241 V CB -0.641 31.137 31.823 -0.075 0.000 0.648 241 V HN 0.325 nan 8.190 nan 0.000 0.447 242 Y N 0.088 120.412 120.300 0.041 0.000 2.242 242 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 242 Y C 2.820 178.742 175.900 0.036 0.000 1.137 242 Y CA 0.819 58.938 58.100 0.031 0.000 1.181 242 Y CB -0.244 38.224 38.460 0.014 0.000 0.989 242 Y HN 0.214 nan 8.280 nan 0.000 0.527 243 S N 0.110 115.918 115.700 0.180 0.000 2.423 243 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 243 S C 1.590 176.250 174.600 0.100 0.000 1.014 243 S CA 1.025 59.293 58.200 0.114 0.000 0.965 243 S CB -0.230 63.016 63.200 0.077 0.000 0.785 243 S HN 0.431 nan 8.310 nan 0.000 0.495 244 M N 0.316 119.984 119.600 0.112 0.000 2.561 244 M HA 0.183 4.663 4.480 -0.000 0.000 0.238 244 M C 1.441 177.839 176.300 0.163 0.000 1.131 244 M CA 0.409 55.779 55.300 0.117 0.000 1.046 244 M CB 0.304 32.965 32.600 0.102 0.000 1.532 244 M HN 0.481 nan 8.290 nan 0.000 0.497 245 G N 0.266 109.161 108.800 0.158 0.000 2.184 245 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.206 245 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.206 245 G C 0.366 175.350 174.900 0.139 0.000 0.995 245 G CA -0.292 44.893 45.100 0.141 0.000 0.651 245 G HN 0.905 nan 8.290 nan 0.000 0.511 246 G N -0.989 107.939 108.800 0.213 0.000 2.541 246 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 246 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 246 G C -0.118 174.930 174.900 0.247 0.000 1.286 246 G CA -0.125 45.110 45.100 0.224 0.000 0.894 246 G HN 1.016 nan 8.290 nan 0.000 0.575 247 M N 0.159 119.889 119.600 0.216 0.000 2.219 247 M HA 0.294 4.774 4.480 -0.000 0.000 0.353 247 M C 0.777 177.197 176.300 0.199 0.000 1.304 247 M CA 0.279 55.716 55.300 0.229 0.000 1.115 247 M CB 0.550 33.250 32.600 0.168 0.000 1.664 247 M HN 0.604 nan 8.290 nan 0.000 0.459 248 W N 0.817 122.140 121.300 0.039 0.000 2.704 248 W HA 0.048 4.708 4.660 -0.000 0.000 0.266 248 W C 0.924 177.460 176.519 0.027 0.000 1.266 248 W CA 0.144 57.507 57.345 0.029 0.000 1.377 248 W CB 0.231 29.705 29.460 0.024 0.000 1.082 248 W HN 0.471 nan 8.180 nan 0.000 0.608 249 Q N -0.916 119.035 119.800 0.252 0.000 2.565 249 Q HA 0.676 5.016 4.340 -0.000 0.000 0.294 249 Q C -0.904 175.166 176.000 0.117 0.000 1.005 249 Q CA -0.521 55.371 55.803 0.150 0.000 0.771 249 Q CB 2.594 31.409 28.738 0.128 0.000 1.486 249 Q HN -0.133 nan 8.270 nan 0.000 0.422 250 T N -0.691 113.916 114.554 0.088 0.000 2.693 250 T HA 0.509 4.859 4.350 -0.000 0.000 0.304 250 T C -1.127 173.612 174.700 0.065 0.000 1.471 250 T CA -0.713 61.433 62.100 0.078 0.000 0.993 250 T CB 1.057 69.976 68.868 0.085 0.000 1.554 250 T HN 0.541 nan 8.240 nan 0.000 0.496 251 I N 3.402 124.010 120.570 0.063 0.000 2.533 251 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 251 I C 1.211 177.365 176.117 0.062 0.000 1.109 251 I CA -0.287 61.046 61.300 0.054 0.000 1.412 251 I CB 1.018 39.048 38.000 0.049 0.000 1.396 251 I HN 0.659 nan 8.210 nan 0.000 0.543 252 S N 6.474 122.204 115.700 0.051 0.000 2.614 252 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 252 S C 1.225 175.859 174.600 0.057 0.000 1.303 252 S CA -0.581 57.651 58.200 0.052 0.000 1.000 252 S CB 1.469 64.694 63.200 0.041 0.000 0.935 252 S HN 0.768 nan 8.310 nan 0.000 0.551 253 R N 0.704 121.241 120.500 0.062 0.000 2.096 253 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 253 R C 1.796 178.123 176.300 0.046 0.000 1.139 253 R CA 1.954 58.095 56.100 0.068 0.000 0.952 253 R CB -0.454 29.886 30.300 0.066 0.000 0.854 253 R HN 0.817 nan 8.270 nan 0.000 0.436 254 E N 0.393 120.614 120.200 0.035 0.000 2.150 254 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 254 E C 1.871 178.479 176.600 0.015 0.000 0.985 254 E CA 1.186 57.600 56.400 0.023 0.000 0.814 254 E CB -0.022 29.690 29.700 0.021 0.000 0.752 254 E HN 0.568 nan 8.360 nan 0.000 0.466 255 E N 0.694 120.904 120.200 0.017 0.000 2.072 255 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 255 E C 2.325 178.920 176.600 -0.009 0.000 0.985 255 E CA 0.541 56.946 56.400 0.010 0.000 0.801 255 E CB -0.072 29.638 29.700 0.017 0.000 0.750 255 E HN 0.170 nan 8.360 nan 0.000 0.452 256 L N 0.721 121.936 121.223 -0.013 0.000 2.046 256 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 256 L C 2.434 179.251 176.870 -0.089 0.000 1.077 256 L CA 0.988 55.785 54.840 -0.071 0.000 0.747 256 L CB -0.381 41.657 42.059 -0.034 0.000 0.896 256 L HN 0.173 nan 8.230 nan 0.000 0.432 257 I N -0.150 120.400 120.570 -0.035 0.000 2.163 257 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 257 I C 2.809 178.911 176.117 -0.024 0.000 1.085 257 I CA 1.301 62.586 61.300 -0.026 0.000 1.347 257 I CB -0.484 37.518 38.000 0.002 0.000 1.044 257 I HN 0.214 nan 8.210 nan 0.000 0.408 258 A N 0.541 123.353 122.820 -0.013 0.000 1.902 258 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 258 A C 2.256 179.845 177.584 0.007 0.000 1.181 258 A CA 1.599 53.633 52.037 -0.005 0.000 0.623 258 A CB -0.822 18.178 19.000 -0.000 0.000 0.818 258 A HN 0.389 nan 8.150 nan 0.000 0.443 259 L N 0.098 121.326 121.223 0.008 0.000 2.017 259 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 259 L C 2.422 179.349 176.870 0.095 0.000 1.073 259 L CA 2.374 57.253 54.840 0.064 0.000 0.745 259 L CB -1.056 40.983 42.059 -0.033 0.000 0.894 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 G N -0.912 107.871 108.800 -0.029 0.000 2.418 260 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 260 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 260 G C 1.678 176.588 174.900 0.017 0.000 1.158 260 G CA 0.867 45.944 45.100 -0.039 0.000 0.771 260 G HN 0.411 nan 8.290 nan 0.000 0.545 261 K N 0.114 120.515 120.400 0.001 0.000 2.032 261 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 261 K C 2.566 179.149 176.600 -0.029 0.000 1.048 261 K CA 1.410 57.691 56.287 -0.010 0.000 0.927 261 K CB -0.143 32.347 32.500 -0.017 0.000 0.712 261 K HN 0.218 nan 8.250 nan 0.000 0.441 262 R N 0.841 121.313 120.500 -0.046 0.000 2.081 262 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 262 R C 1.487 177.606 176.300 -0.302 0.000 1.131 262 R CA 1.637 57.624 56.100 -0.187 0.000 0.960 262 R CB -0.506 29.648 30.300 -0.243 0.000 0.856 262 R HN 0.104 nan 8.270 nan 0.000 0.436 263 F N 0.128 120.044 119.950 -0.058 0.000 2.765 263 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 263 F C 1.338 177.110 175.800 -0.046 0.000 1.111 263 F CA 0.584 58.551 58.000 -0.054 0.000 1.359 263 F CB 0.497 39.454 39.000 -0.073 0.000 1.097 263 F HN 0.355 nan 8.300 nan 0.000 0.577 264 G N 1.527 110.364 108.800 0.061 0.000 2.246 264 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.273 264 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.273 264 G C -0.137 174.788 174.900 0.042 0.000 1.055 264 G CA 0.281 45.400 45.100 0.032 0.000 0.851 264 G HN 0.501 nan 8.290 nan 0.000 0.500 265 V N -3.575 116.363 119.914 0.040 0.000 2.864 265 V HA 0.924 5.044 4.120 -0.000 0.000 0.314 265 V C 0.223 176.317 176.094 0.000 0.000 1.073 265 V CA -0.548 61.762 62.300 0.018 0.000 0.956 265 V CB 2.229 34.050 31.823 -0.002 0.000 1.023 265 V HN 0.340 nan 8.190 nan 0.000 0.435 266 T N 4.984 119.546 114.554 0.013 0.000 2.832 266 T HA 0.504 4.854 4.350 -0.000 0.000 0.313 266 T C -2.512 172.212 174.700 0.041 0.000 1.035 266 T CA -0.650 61.464 62.100 0.023 0.000 0.950 266 T CB 0.719 69.609 68.868 0.036 0.000 0.984 266 T HN 0.733 nan 8.240 nan 0.000 0.486 267 P HA 0.192 nan 4.420 nan 0.000 0.275 267 P C -0.065 177.395 177.300 0.266 0.000 1.228 267 P CA -0.935 62.200 63.100 0.059 0.000 0.786 267 P CB 0.450 32.042 31.700 -0.180 0.000 0.927 268 L N 2.629 124.137 121.223 0.475 0.000 2.700 268 L HA -0.020 4.320 4.340 -0.000 0.000 0.276 268 L C 1.392 178.441 176.870 0.299 0.000 1.200 268 L CA 0.562 55.616 54.840 0.357 0.000 0.951 268 L CB -0.529 41.734 42.059 0.341 0.000 1.226 268 L HN 0.562 nan 8.230 nan 0.000 0.489 269 A N 3.283 126.212 122.820 0.181 0.000 1.933 269 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 269 A C 2.196 179.854 177.584 0.124 0.000 1.175 269 A CA 1.827 53.949 52.037 0.141 0.000 0.628 269 A CB -0.841 18.214 19.000 0.093 0.000 0.814 269 A HN 0.996 nan 8.150 nan 0.000 0.444 270 S N 0.168 115.928 115.700 0.099 0.000 2.382 270 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 270 S C 2.043 176.672 174.600 0.049 0.000 1.027 270 S CA 1.355 59.592 58.200 0.063 0.000 0.991 270 S CB -0.625 62.602 63.200 0.045 0.000 0.823 270 S HN 0.887 nan 8.310 nan 0.000 0.469 271 A N 1.131 123.972 122.820 0.035 0.000 1.970 271 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 271 A C 2.147 179.816 177.584 0.142 0.000 1.170 271 A CA 1.001 53.006 52.037 -0.052 0.000 0.645 271 A CB -0.670 18.056 19.000 -0.457 0.000 0.816 271 A HN 0.461 nan 8.150 nan 0.000 0.447 272 L N 0.701 122.099 121.223 0.292 0.000 2.217 272 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 272 L C 2.690 179.658 176.870 0.163 0.000 1.107 272 L CA 2.192 57.216 54.840 0.306 0.000 0.783 272 L CB -0.381 41.842 42.059 0.272 0.000 0.919 272 L HN 0.505 nan 8.230 nan 0.000 0.442 273 S N -1.481 114.290 115.700 0.118 0.000 2.481 273 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 273 S C 1.048 175.686 174.600 0.063 0.000 0.996 273 S CA -0.049 58.198 58.200 0.078 0.000 0.942 273 S CB -0.704 62.532 63.200 0.062 0.000 0.768 273 S HN 0.312 nan 8.310 nan 0.000 0.520 274 L N 0.000 121.262 121.223 0.065 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.080 42.059 0.034 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502