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 1eer_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPKFESKAAL LAARGPEELL cFTERLEDLV cFWEEAASAG VGPGQYSFSY DATA SEQUENCE QLEDEPWKLc RLHQAPTARG AVRFWcSLPT ADTSSFVPLE LRVTAASGAP DATA SEQUENCE RYHRVIHINE VVLLDAPVGL VARLADESGH VVLRWLPPPE TPMTSHIRYE DATA SEQUENCE VDVSAGQGAG SVQRVEILEG RTECVLSNLR GRTRYTFAVR ARMAEPSFGG DATA SEQUENCE FWSEWSEPVS LLT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.297 176.300 -0.005 0.000 2.045 8 D CA 0.000 53.864 54.000 -0.227 0.000 0.868 8 D CB 0.000 40.578 40.800 -0.370 0.000 0.688 9 P HA -0.053 nan 4.420 nan 0.000 0.195 9 P C 1.460 178.791 177.300 0.052 0.000 1.086 9 P CA 0.576 63.689 63.100 0.022 0.000 0.798 9 P CB 0.710 32.416 31.700 0.010 0.000 0.679 10 K N -1.081 119.354 120.400 0.059 0.000 2.360 10 K HA -0.151 4.168 4.320 -0.000 0.000 0.201 10 K C 2.064 178.697 176.600 0.055 0.000 1.046 10 K CA 0.919 57.232 56.287 0.044 0.000 0.940 10 K CB -0.922 31.608 32.500 0.050 0.000 0.748 10 K HN -0.009 nan 8.250 nan 0.000 0.465 11 F N 1.517 121.445 119.950 -0.037 0.000 2.084 11 F HA -0.113 4.414 4.527 -0.000 0.000 0.296 11 F C 2.156 177.897 175.800 -0.098 0.000 1.111 11 F CA 1.876 59.865 58.000 -0.017 0.000 1.224 11 F CB -0.406 38.563 39.000 -0.053 0.000 0.991 11 F HN 0.152 nan 8.300 nan 0.000 0.471 12 E N 0.616 120.894 120.200 0.130 0.000 2.097 12 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 12 E C 2.116 178.634 176.600 -0.137 0.000 1.000 12 E CA 2.121 58.504 56.400 -0.029 0.000 0.804 12 E CB -0.541 29.142 29.700 -0.029 0.000 0.740 12 E HN 0.486 nan 8.360 nan 0.000 0.454 13 S N 0.518 116.153 115.700 -0.107 0.000 2.356 13 S HA -0.151 4.318 4.470 -0.000 0.000 0.223 13 S C 1.898 176.380 174.600 -0.197 0.000 1.032 13 S CA 1.208 59.338 58.200 -0.117 0.000 1.005 13 S CB -0.353 62.803 63.200 -0.073 0.000 0.867 13 S HN 0.213 nan 8.310 nan 0.000 0.449 14 K N 1.757 121.988 120.400 -0.283 0.000 2.057 14 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 14 K C 2.586 178.839 176.600 -0.578 0.000 1.049 14 K CA 1.189 57.199 56.287 -0.462 0.000 0.931 14 K CB -0.534 31.606 32.500 -0.600 0.000 0.714 14 K HN 0.438 nan 8.250 nan 0.000 0.440 15 A N 1.659 124.131 122.820 -0.580 0.000 1.902 15 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 15 A C 2.406 179.845 177.584 -0.242 0.000 1.181 15 A CA 1.876 53.626 52.037 -0.478 0.000 0.623 15 A CB -0.621 17.980 19.000 -0.666 0.000 0.818 15 A HN 0.334 nan 8.150 nan 0.000 0.443 16 A N -0.367 122.322 122.820 -0.220 0.000 1.902 16 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 16 A C 2.211 179.738 177.584 -0.095 0.000 1.181 16 A CA 1.469 53.433 52.037 -0.122 0.000 0.623 16 A CB -0.636 18.303 19.000 -0.102 0.000 0.818 16 A HN 0.542 nan 8.150 nan 0.000 0.443 17 L N -0.496 120.643 121.223 -0.139 0.000 2.012 17 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 17 L C 2.460 179.250 176.870 -0.133 0.000 1.073 17 L CA 1.686 56.452 54.840 -0.124 0.000 0.748 17 L CB -0.290 41.673 42.059 -0.161 0.000 0.891 17 L HN 0.448 nan 8.230 nan 0.000 0.431 18 L N -0.788 120.320 121.223 -0.192 0.000 2.109 18 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 18 L C 2.788 179.602 176.870 -0.092 0.000 1.086 18 L CA 0.969 55.671 54.840 -0.229 0.000 0.760 18 L CB -0.738 41.118 42.059 -0.337 0.000 0.910 18 L HN 0.278 nan 8.230 nan 0.000 0.437 19 A N 0.291 123.135 122.820 0.039 0.000 1.855 19 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 19 A C 2.553 180.162 177.584 0.041 0.000 1.191 19 A CA 1.446 53.545 52.037 0.104 0.000 0.613 19 A CB -0.812 18.290 19.000 0.170 0.000 0.829 19 A HN 0.344 nan 8.150 nan 0.000 0.442 20 A N -1.025 121.803 122.820 0.014 0.000 2.042 20 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 20 A C 2.183 179.775 177.584 0.013 0.000 1.167 20 A CA 1.747 53.792 52.037 0.013 0.000 0.649 20 A CB -0.362 18.638 19.000 0.001 0.000 0.809 20 A HN 0.422 nan 8.150 nan 0.000 0.457 21 R N -1.954 118.542 120.500 -0.007 0.000 2.335 21 R HA 0.109 4.449 4.340 -0.000 0.000 0.210 21 R C 0.681 176.974 176.300 -0.011 0.000 0.892 21 R CA 0.837 56.936 56.100 -0.003 0.000 1.048 21 R CB 0.638 30.932 30.300 -0.010 0.000 1.067 21 R HN 0.419 nan 8.270 nan 0.000 0.524 22 G N 3.033 111.820 108.800 -0.023 0.000 4.855 22 G HA2 0.245 4.205 3.960 -0.000 0.000 0.275 22 G HA3 0.245 4.205 3.960 -0.000 0.000 0.275 22 G C -2.713 172.197 174.900 0.015 0.000 1.282 22 G CA -0.650 44.435 45.100 -0.026 0.000 0.930 22 G HN -0.093 nan 8.290 nan 0.000 0.575 23 P HA 0.301 nan 4.420 nan 0.000 0.275 23 P C 0.266 177.632 177.300 0.110 0.000 1.228 23 P CA 0.282 63.441 63.100 0.098 0.000 0.786 23 P CB 1.995 33.750 31.700 0.092 0.000 0.927 24 E N -1.731 118.571 120.200 0.170 0.000 4.252 24 E HA -0.147 4.203 4.350 -0.000 0.000 0.373 24 E C 0.081 176.817 176.600 0.227 0.000 0.570 24 E CA 1.313 57.832 56.400 0.199 0.000 1.570 24 E CB -1.395 28.389 29.700 0.140 0.000 1.887 24 E HN 0.836 nan 8.360 nan 0.000 0.407 25 E N 1.104 121.366 120.200 0.103 0.000 2.264 25 E HA 0.593 4.943 4.350 -0.000 0.000 0.260 25 E C 0.028 176.408 176.600 -0.367 0.000 0.961 25 E CA -1.120 55.234 56.400 -0.076 0.000 0.834 25 E CB 1.533 31.174 29.700 -0.099 0.000 1.230 25 E HN -0.009 nan 8.360 nan 0.000 0.412 26 L N 1.860 122.506 121.223 -0.962 0.000 2.369 26 L HA 0.242 4.582 4.340 -0.000 0.000 0.279 26 L C -1.364 175.219 176.870 -0.478 0.000 1.108 26 L CA 0.131 54.422 54.840 -0.915 0.000 0.852 26 L CB -0.123 41.148 42.059 -1.313 0.000 1.169 26 L HN 0.453 nan 8.230 nan 0.000 0.452 27 L N 5.542 126.472 121.223 -0.489 0.000 2.296 27 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 27 L C -0.546 176.057 176.870 -0.445 0.000 1.023 27 L CA -0.453 54.078 54.840 -0.514 0.000 0.812 27 L CB 1.390 43.033 42.059 -0.694 0.000 1.223 27 L HN 0.542 nan 8.230 nan 0.000 0.421 28 c N 3.268 121.786 118.600 -0.136 0.000 2.507 28 c HA 0.870 5.440 4.570 -0.000 0.000 0.319 28 c C -0.329 173.904 174.090 0.237 0.000 1.208 28 c CA -0.773 55.575 56.329 0.030 0.000 1.619 28 c CB 1.016 43.557 42.510 0.052 0.000 2.230 28 c HN 0.752 nan 8.230 nan 0.000 0.492 29 F N 0.165 120.164 119.950 0.082 0.000 2.668 29 F HA 0.784 5.311 4.527 -0.000 0.000 0.309 29 F C -0.798 175.067 175.800 0.108 0.000 1.117 29 F CA -0.489 57.605 58.000 0.156 0.000 0.951 29 F CB 1.395 40.480 39.000 0.142 0.000 1.323 29 F HN 0.470 nan 8.300 nan 0.000 0.451 30 T N 0.360 114.987 114.554 0.122 0.000 2.900 30 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 30 T C -0.350 174.454 174.700 0.174 0.000 1.044 30 T CA -0.211 61.882 62.100 -0.012 0.000 0.995 30 T CB 2.010 70.875 68.868 -0.005 0.000 1.072 30 T HN 0.911 nan 8.240 nan 0.000 0.473 31 E N 1.824 122.094 120.200 0.117 0.000 2.364 31 E HA 0.237 4.587 4.350 -0.000 0.000 0.203 31 E C 1.152 177.792 176.600 0.067 0.000 0.888 31 E CA 0.021 56.514 56.400 0.155 0.000 0.989 31 E CB 0.631 30.456 29.700 0.208 0.000 0.985 31 E HN 0.366 nan 8.360 nan 0.000 0.499 32 R N 0.173 120.697 120.500 0.040 0.000 2.596 32 R HA 0.344 4.684 4.340 -0.000 0.000 0.369 32 R C 0.196 176.500 176.300 0.008 0.000 1.042 32 R CA 0.055 56.167 56.100 0.019 0.000 1.120 32 R CB 0.292 30.608 30.300 0.027 0.000 1.353 32 R HN 0.009 nan 8.270 nan 0.000 0.564 33 L N -0.612 120.613 121.223 0.003 0.000 5.075 33 L HA -0.427 3.913 4.340 -0.000 0.000 0.446 33 L C 0.946 177.812 176.870 -0.007 0.000 1.069 33 L CA 1.613 56.453 54.840 -0.000 0.000 0.993 33 L CB -0.814 41.263 42.059 0.031 0.000 1.846 33 L HN 0.379 nan 8.230 nan 0.000 0.798 34 E N -0.071 120.129 120.200 -0.000 0.000 2.472 34 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 34 E C 0.359 176.951 176.600 -0.013 0.000 1.033 34 E CA 0.511 56.910 56.400 -0.000 0.000 0.886 34 E CB 0.370 30.077 29.700 0.011 0.000 0.944 34 E HN 0.639 nan 8.360 nan 0.000 0.492 35 D N 0.120 120.506 120.400 -0.024 0.000 2.477 35 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 35 D C -0.741 175.509 176.300 -0.084 0.000 1.048 35 D CA -0.861 53.113 54.000 -0.043 0.000 0.959 35 D CB 2.380 43.162 40.800 -0.029 0.000 1.408 35 D HN -0.109 nan 8.370 nan 0.000 0.496 36 L N -0.059 121.098 121.223 -0.109 0.000 2.611 36 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 36 L C -2.219 174.568 176.870 -0.137 0.000 0.924 36 L CA -0.401 54.349 54.840 -0.149 0.000 0.901 36 L CB 1.975 43.971 42.059 -0.105 0.000 1.369 36 L HN 0.389 nan 8.230 nan 0.000 0.415 37 V N 4.139 123.925 119.914 -0.213 0.000 2.525 37 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 37 V C -0.660 175.491 176.094 0.095 0.000 1.034 37 V CA -0.482 61.806 62.300 -0.020 0.000 0.863 37 V CB 1.749 33.633 31.823 0.103 0.000 0.999 37 V HN 0.917 nan 8.190 nan 0.000 0.423 38 c N 6.252 124.949 118.600 0.161 0.000 2.382 38 c HA 0.938 5.508 4.570 -0.000 0.000 0.327 38 c C -0.195 174.151 174.090 0.427 0.000 1.250 38 c CA -0.694 55.745 56.329 0.183 0.000 1.707 38 c CB 0.244 42.882 42.510 0.214 0.000 2.272 38 c HN 0.864 nan 8.230 nan 0.000 0.506 39 F N 0.739 120.948 119.950 0.431 0.000 2.985 39 F HA 0.941 5.468 4.527 -0.000 0.000 0.322 39 F C -1.295 174.953 175.800 0.746 0.000 1.187 39 F CA -1.577 56.789 58.000 0.610 0.000 0.910 39 F CB 0.685 39.959 39.000 0.458 0.000 1.411 39 F HN 0.752 nan 8.300 nan 0.000 0.492 40 W N -0.341 121.433 121.300 0.790 0.000 3.064 40 W HA 0.714 5.374 4.660 -0.000 0.000 0.328 40 W C -2.539 174.381 176.519 0.668 0.000 1.210 40 W CA -0.899 56.812 57.345 0.610 0.000 1.178 40 W CB 0.998 30.730 29.460 0.455 0.000 1.416 40 W HN 0.744 nan 8.180 nan 0.000 0.568 41 E N 1.328 121.900 120.200 0.619 0.000 2.199 41 E HA 0.367 4.717 4.350 -0.000 0.000 0.269 41 E C -1.155 175.723 176.600 0.464 0.000 0.899 41 E CA -0.971 55.647 56.400 0.363 0.000 0.772 41 E CB 1.813 31.667 29.700 0.256 0.000 1.155 41 E HN 0.239 nan 8.360 nan 0.000 0.408 42 E N 1.198 121.648 120.200 0.416 0.000 2.134 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 42 E C -0.783 175.979 176.600 0.271 0.000 0.959 42 E CA -0.491 56.192 56.400 0.471 0.000 0.783 42 E CB 1.543 31.660 29.700 0.695 0.000 1.095 42 E HN 0.533 nan 8.360 nan 0.000 0.399 43 A N 2.923 125.888 122.820 0.241 0.000 2.579 43 A HA 0.550 4.870 4.320 -0.000 0.000 0.273 43 A C 0.108 177.785 177.584 0.154 0.000 1.363 43 A CA 0.290 52.425 52.037 0.164 0.000 0.953 43 A CB -0.168 18.919 19.000 0.145 0.000 1.034 43 A HN 0.375 nan 8.150 nan 0.000 0.536 44 A N -0.016 122.918 122.820 0.189 0.000 2.530 44 A HA 0.685 5.005 4.320 -0.000 0.000 0.279 44 A C -0.115 177.575 177.584 0.177 0.000 1.109 44 A CA -0.238 51.901 52.037 0.170 0.000 0.763 44 A CB 0.726 19.842 19.000 0.193 0.000 1.257 44 A HN 0.248 nan 8.150 nan 0.000 0.424 45 S N 0.715 116.485 115.700 0.116 0.000 2.798 45 S HA 0.918 5.388 4.470 -0.000 0.000 0.312 45 S C 0.263 174.904 174.600 0.068 0.000 1.122 45 S CA 0.029 58.284 58.200 0.091 0.000 0.949 45 S CB 1.422 64.656 63.200 0.057 0.000 1.235 45 S HN 2.488 nan 8.310 nan 0.000 0.552 46 A N -0.603 122.245 122.820 0.048 0.000 1.638 46 A HA 0.296 4.616 4.320 -0.000 0.000 0.352 46 A C 1.231 178.834 177.584 0.030 0.000 0.754 46 A CA 0.977 53.033 52.037 0.032 0.000 0.472 46 A CB -1.691 17.324 19.000 0.026 0.000 2.090 46 A HN 2.509 nan 8.150 nan 0.000 0.281 47 G N -0.030 108.781 108.800 0.020 0.000 2.234 47 G HA2 0.014 3.974 3.960 -0.000 0.000 0.235 47 G HA3 0.014 3.974 3.960 -0.000 0.000 0.235 47 G C 0.489 175.390 174.900 0.002 0.000 0.997 47 G CA 0.258 45.363 45.100 0.008 0.000 0.623 47 G HN 2.149 nan 8.290 nan 0.000 0.514 48 V N 2.835 122.767 119.914 0.029 0.000 2.222 48 V HA 0.594 4.714 4.120 -0.000 0.000 0.253 48 V C 1.426 177.555 176.094 0.059 0.000 1.210 48 V CA 0.109 62.435 62.300 0.044 0.000 1.079 48 V CB 0.146 32.065 31.823 0.160 0.000 1.265 48 V HN 0.692 nan 8.190 nan 0.000 0.494 49 G N 4.859 113.666 108.800 0.013 0.000 2.588 49 G HA2 0.341 4.301 3.960 -0.000 0.000 0.278 49 G HA3 0.341 4.301 3.960 -0.000 0.000 0.278 49 G C -0.840 174.084 174.900 0.040 0.000 1.307 49 G CA -0.754 44.356 45.100 0.017 0.000 1.016 49 G HN 0.495 nan 8.290 nan 0.000 0.503 50 P HA 0.007 nan 4.420 nan 0.000 0.226 50 P C 1.199 178.521 177.300 0.037 0.000 1.153 50 P CA 1.296 64.413 63.100 0.029 0.000 0.777 50 P CB 0.201 31.893 31.700 -0.014 0.000 0.794 51 G N -0.311 108.496 108.800 0.011 0.000 3.523 51 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.270 51 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.270 51 G C 1.307 176.187 174.900 -0.033 0.000 1.134 51 G CA -0.110 44.992 45.100 0.005 0.000 0.825 51 G HN 0.137 nan 8.290 nan 0.000 0.534 52 Q N -0.395 119.362 119.800 -0.071 0.000 2.297 52 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 52 Q C -0.489 175.220 176.000 -0.486 0.000 0.962 52 Q CA 0.795 56.424 55.803 -0.289 0.000 0.879 52 Q CB 0.153 28.685 28.738 -0.343 0.000 0.947 52 Q HN 0.491 nan 8.270 nan 0.000 0.462 53 Y N -1.495 118.851 120.300 0.077 0.000 2.524 53 Y HA 0.278 4.828 4.550 -0.000 0.000 0.347 53 Y C -0.415 175.564 175.900 0.131 0.000 1.005 53 Y CA -1.378 56.784 58.100 0.103 0.000 1.025 53 Y CB 1.954 40.527 38.460 0.189 0.000 1.275 53 Y HN -0.285 nan 8.280 nan 0.000 0.460 54 S N 2.909 118.795 115.700 0.311 0.000 2.498 54 S HA 0.550 5.019 4.470 -0.000 0.000 0.317 54 S C -1.515 173.236 174.600 0.253 0.000 1.090 54 S CA -0.391 57.939 58.200 0.217 0.000 1.089 54 S CB 0.127 63.383 63.200 0.093 0.000 0.997 54 S HN 0.489 nan 8.310 nan 0.000 0.470 55 F N 4.748 124.806 119.950 0.181 0.000 2.293 55 F HA 0.539 5.066 4.527 -0.000 0.000 0.370 55 F C 0.005 175.956 175.800 0.252 0.000 1.090 55 F CA -0.181 57.951 58.000 0.220 0.000 1.133 55 F CB 0.765 39.933 39.000 0.279 0.000 1.360 55 F HN 0.578 nan 8.300 nan 0.000 0.489 56 S N 5.416 121.072 115.700 -0.074 0.000 2.565 56 S HA 0.635 5.105 4.470 -0.000 0.000 0.290 56 S C -1.286 173.499 174.600 0.308 0.000 1.150 56 S CA -0.423 57.856 58.200 0.132 0.000 1.058 56 S CB 1.204 64.374 63.200 -0.051 0.000 1.032 56 S HN 0.605 nan 8.310 nan 0.000 0.510 57 Y N -0.284 120.260 120.300 0.407 0.000 2.571 57 Y HA 0.718 5.267 4.550 -0.000 0.000 0.341 57 Y C -1.000 174.808 175.900 -0.153 0.000 1.076 57 Y CA -1.002 57.197 58.100 0.165 0.000 1.029 57 Y CB 1.348 39.910 38.460 0.171 0.000 1.308 57 Y HN 0.546 nan 8.280 nan 0.000 0.461 58 Q N 3.579 123.151 119.800 -0.379 0.000 2.309 58 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 58 Q C -1.989 173.824 176.000 -0.313 0.000 0.938 58 Q CA -0.603 54.819 55.803 -0.635 0.000 0.789 58 Q CB 1.821 29.629 28.738 -1.549 0.000 1.313 58 Q HN 0.985 nan 8.270 nan 0.000 0.438 59 L N 2.735 123.871 121.223 -0.145 0.000 2.426 59 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 59 L C 0.713 177.483 176.870 -0.167 0.000 1.169 59 L CA 0.083 54.856 54.840 -0.112 0.000 0.836 59 L CB 0.668 42.700 42.059 -0.045 0.000 1.112 59 L HN 0.664 nan 8.230 nan 0.000 0.465 60 E N 2.975 123.083 120.200 -0.153 0.000 2.481 60 E HA -0.159 4.191 4.350 -0.000 0.000 0.263 60 E C -0.162 176.374 176.600 -0.106 0.000 0.992 60 E CA 0.125 56.446 56.400 -0.133 0.000 0.938 60 E CB 0.292 29.932 29.700 -0.100 0.000 0.933 60 E HN 0.584 nan 8.360 nan 0.000 0.453 61 D N 2.053 122.393 120.400 -0.100 0.000 2.911 61 D HA -0.174 4.466 4.640 -0.000 0.000 0.227 61 D C -0.755 175.500 176.300 -0.074 0.000 1.164 61 D CA 1.150 55.107 54.000 -0.072 0.000 0.782 61 D CB -0.439 40.333 40.800 -0.046 0.000 1.094 61 D HN 0.469 nan 8.370 nan 0.000 0.425 62 E N -0.250 119.883 120.200 -0.113 0.000 2.312 62 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 62 E C -2.344 174.169 176.600 -0.145 0.000 0.894 62 E CA -1.575 54.764 56.400 -0.102 0.000 0.773 62 E CB 2.546 32.192 29.700 -0.090 0.000 1.241 62 E HN -0.037 nan 8.360 nan 0.000 0.432 63 P HA 0.090 nan 4.420 nan 0.000 0.274 63 P C -0.503 176.729 177.300 -0.113 0.000 1.231 63 P CA -0.308 62.751 63.100 -0.067 0.000 0.790 63 P CB 0.563 32.258 31.700 -0.009 0.000 0.951 64 W N 1.945 123.180 121.300 -0.109 0.000 2.170 64 W HA 0.140 4.800 4.660 -0.000 0.000 0.342 64 W C 0.896 177.264 176.519 -0.252 0.000 1.294 64 W CA 0.601 57.843 57.345 -0.172 0.000 1.246 64 W CB 0.407 29.793 29.460 -0.123 0.000 1.156 64 W HN 0.260 nan 8.180 nan 0.000 0.572 65 K N 2.187 122.501 120.400 -0.143 0.000 2.512 65 K HA 0.575 4.895 4.320 -0.000 0.000 0.263 65 K C -1.289 175.146 176.600 -0.275 0.000 0.966 65 K CA -0.963 55.116 56.287 -0.348 0.000 0.851 65 K CB 1.857 33.935 32.500 -0.703 0.000 1.395 65 K HN 0.246 nan 8.250 nan 0.000 0.440 66 L N 1.099 122.312 121.223 -0.017 0.000 2.325 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 66 L C -0.636 176.464 176.870 0.383 0.000 1.023 66 L CA -0.976 53.977 54.840 0.188 0.000 0.811 66 L CB 1.739 43.876 42.059 0.131 0.000 1.249 66 L HN 0.638 nan 8.230 nan 0.000 0.431 67 c N 3.134 122.074 118.600 0.565 0.000 2.376 67 c HA 0.480 5.050 4.570 -0.000 0.000 0.335 67 c C 0.408 174.627 174.090 0.215 0.000 1.229 67 c CA -0.896 55.705 56.329 0.453 0.000 1.867 67 c CB 1.352 44.139 42.510 0.460 0.000 2.319 67 c HN 0.924 nan 8.230 nan 0.000 0.515 68 R N 4.466 125.009 120.500 0.072 0.000 2.421 68 R HA 0.380 4.720 4.340 -0.000 0.000 0.305 68 R C -0.479 175.664 176.300 -0.262 0.000 1.039 68 R CA -0.184 55.860 56.100 -0.094 0.000 1.003 68 R CB 0.199 30.409 30.300 -0.150 0.000 0.959 68 R HN 0.685 nan 8.270 nan 0.000 0.427 69 L N 4.042 125.124 121.223 -0.236 0.000 2.439 69 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 69 L C -0.043 176.423 176.870 -0.672 0.000 1.153 69 L CA -0.046 54.636 54.840 -0.263 0.000 0.808 69 L CB 0.958 43.021 42.059 0.008 0.000 1.126 69 L HN 0.751 nan 8.230 nan 0.000 0.460 70 H N 1.879 120.605 119.070 -0.574 0.000 2.930 70 H HA 0.432 4.988 4.556 -0.000 0.000 0.371 70 H C -1.138 173.558 175.328 -1.054 0.000 1.169 70 H CA -0.563 54.839 56.048 -1.077 0.000 1.157 70 H CB 2.437 30.787 29.762 -2.353 0.000 1.789 70 H HN 0.485 nan 8.280 nan 0.000 0.547 71 Q N 0.788 120.250 119.800 -0.563 0.000 2.421 71 Q HA 0.730 5.070 4.340 -0.000 0.000 0.280 71 Q C -1.882 174.058 176.000 -0.100 0.000 1.085 71 Q CA -0.975 54.616 55.803 -0.354 0.000 0.807 71 Q CB 3.293 31.857 28.738 -0.290 0.000 1.405 71 Q HN 0.808 nan 8.270 nan 0.000 0.419 72 A N 2.804 125.601 122.820 -0.039 0.000 2.582 72 A HA 0.584 4.904 4.320 -0.000 0.000 0.297 72 A C -2.841 174.719 177.584 -0.040 0.000 1.059 72 A CA -1.051 51.006 52.037 0.033 0.000 0.705 72 A CB 1.296 20.412 19.000 0.193 0.000 1.279 72 A HN 0.513 nan 8.150 nan 0.000 0.404 73 P HA 0.285 nan 4.420 nan 0.000 0.265 73 P C -0.050 177.224 177.300 -0.044 0.000 1.187 73 P CA 0.675 63.746 63.100 -0.047 0.000 0.766 73 P CB 0.823 32.506 31.700 -0.029 0.000 0.820 74 T N 0.366 114.893 114.554 -0.046 0.000 2.816 74 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 74 T C 0.238 174.927 174.700 -0.017 0.000 1.230 74 T CA 0.517 62.594 62.100 -0.038 0.000 1.007 74 T CB 1.308 70.146 68.868 -0.050 0.000 1.289 74 T HN 0.528 nan 8.240 nan 0.000 0.508 75 A N 2.009 124.821 122.820 -0.013 0.000 5.326 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.379 75 A C 0.588 178.176 177.584 0.006 0.000 1.574 75 A CA 1.550 53.588 52.037 0.002 0.000 0.834 75 A CB -0.994 18.019 19.000 0.022 0.000 1.524 75 A HN 0.739 nan 8.150 nan 0.000 0.448 76 R N 0.794 121.305 120.500 0.018 0.000 2.278 76 R HA 0.429 4.769 4.340 -0.000 0.000 0.322 76 R C 0.749 177.063 176.300 0.023 0.000 1.058 76 R CA 0.794 56.905 56.100 0.018 0.000 0.991 76 R CB -0.142 30.171 30.300 0.022 0.000 1.140 76 R HN 2.223 nan 8.270 nan 0.000 0.518 77 G N 2.506 111.315 108.800 0.016 0.000 2.338 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.296 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.296 77 G C -0.285 174.631 174.900 0.028 0.000 1.040 77 G CA 0.572 45.684 45.100 0.019 0.000 1.004 77 G HN 0.763 nan 8.290 nan 0.000 0.509 78 A N -1.494 121.337 122.820 0.017 0.000 2.530 78 A HA 1.038 5.358 4.320 -0.000 0.000 0.288 78 A C -0.158 177.404 177.584 -0.036 0.000 1.172 78 A CA -0.101 51.949 52.037 0.023 0.000 0.733 78 A CB 1.959 20.991 19.000 0.053 0.000 1.320 78 A HN 1.831 nan 8.150 nan 0.000 0.419 79 V N -1.582 118.278 119.914 -0.090 0.000 2.735 79 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 79 V C -0.317 175.517 176.094 -0.434 0.000 1.061 79 V CA -0.873 61.255 62.300 -0.287 0.000 0.913 79 V CB 1.636 33.194 31.823 -0.440 0.000 1.005 79 V HN 0.981 nan 8.190 nan 0.000 0.428 80 R N 2.546 122.811 120.500 -0.392 0.000 2.310 80 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 80 R C -1.705 174.433 176.300 -0.271 0.000 0.955 80 R CA -0.502 55.463 56.100 -0.225 0.000 0.830 80 R CB 0.976 31.266 30.300 -0.017 0.000 1.154 80 R HN 0.707 nan 8.270 nan 0.000 0.458 81 F N 4.820 124.608 119.950 -0.271 0.000 2.385 81 F HA 0.534 5.061 4.527 -0.000 0.000 0.336 81 F C 0.088 175.911 175.800 0.040 0.000 1.100 81 F CA -0.310 57.403 58.000 -0.479 0.000 1.116 81 F CB 0.872 38.987 39.000 -1.474 0.000 1.166 81 F HN 0.358 nan 8.300 nan 0.000 0.511 82 W N 1.217 122.598 121.300 0.134 0.000 3.137 82 W HA 0.577 5.237 4.660 -0.000 0.000 0.324 82 W C -1.833 174.765 176.519 0.132 0.000 1.253 82 W CA -2.046 55.435 57.345 0.227 0.000 1.183 82 W CB 0.934 30.525 29.460 0.219 0.000 1.424 82 W HN 0.776 nan 8.180 nan 0.000 0.566 83 c N 1.458 120.209 118.600 0.252 0.000 2.481 83 c HA 0.709 5.279 4.570 -0.000 0.000 0.324 83 c C -0.389 173.762 174.090 0.101 0.000 1.170 83 c CA -0.171 56.149 56.329 -0.015 0.000 1.361 83 c CB 1.061 43.177 42.510 -0.657 0.000 1.977 83 c HN 0.658 nan 8.230 nan 0.000 0.459 84 S N 6.346 122.157 115.700 0.185 0.000 2.404 84 S HA 0.415 4.885 4.470 -0.000 0.000 0.309 84 S C -0.117 174.498 174.600 0.025 0.000 1.076 84 S CA -0.496 57.774 58.200 0.117 0.000 1.095 84 S CB 0.030 63.316 63.200 0.144 0.000 0.972 84 S HN 0.837 nan 8.310 nan 0.000 0.484 85 L N 7.209 128.400 121.223 -0.054 0.000 2.559 85 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 85 L C -1.826 175.010 176.870 -0.057 0.000 1.205 85 L CA -1.002 53.762 54.840 -0.127 0.000 0.907 85 L CB 0.170 42.110 42.059 -0.199 0.000 1.153 85 L HN 0.495 nan 8.230 nan 0.000 0.490 86 P HA 0.002 nan 4.420 nan 0.000 0.266 86 P C 0.939 178.244 177.300 0.007 0.000 1.195 86 P CA -0.022 63.096 63.100 0.029 0.000 0.768 86 P CB 0.256 32.007 31.700 0.084 0.000 0.838 87 T N 0.451 115.013 114.554 0.013 0.000 2.759 87 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 87 T C 1.760 176.469 174.700 0.014 0.000 1.042 87 T CA 1.463 63.567 62.100 0.006 0.000 1.140 87 T CB -1.005 67.870 68.868 0.012 0.000 0.864 87 T HN 0.358 nan 8.240 nan 0.000 0.455 88 A N 1.923 124.762 122.820 0.031 0.000 1.986 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 88 A C 2.038 179.648 177.584 0.044 0.000 1.171 88 A CA 1.826 53.886 52.037 0.040 0.000 0.640 88 A CB -0.543 18.488 19.000 0.052 0.000 0.811 88 A HN 0.647 nan 8.150 nan 0.000 0.451 89 D N -0.794 119.636 120.400 0.050 0.000 2.369 89 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 89 D C 0.377 176.671 176.300 -0.010 0.000 1.077 89 D CA 0.882 54.919 54.000 0.061 0.000 0.842 89 D CB -0.006 40.903 40.800 0.181 0.000 0.947 89 D HN 0.510 nan 8.370 nan 0.000 0.509 90 T N -0.440 114.095 114.554 -0.032 0.000 4.098 90 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 90 T C 0.371 175.037 174.700 -0.056 0.000 1.440 90 T CA -0.465 61.599 62.100 -0.061 0.000 1.164 90 T CB -0.204 68.630 68.868 -0.058 0.000 1.313 90 T HN -0.314 nan 8.240 nan 0.000 0.951 91 S N 1.805 117.469 115.700 -0.061 0.000 2.489 91 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 91 S C 0.433 174.948 174.600 -0.142 0.000 1.151 91 S CA -0.797 57.363 58.200 -0.066 0.000 1.082 91 S CB 1.386 64.568 63.200 -0.030 0.000 1.019 91 S HN 0.644 nan 8.310 nan 0.000 0.492 92 S N 1.189 116.759 115.700 -0.217 0.000 2.694 92 S HA 0.568 5.038 4.470 -0.000 0.000 0.278 92 S C -0.171 174.210 174.600 -0.365 0.000 1.152 92 S CA -0.667 57.243 58.200 -0.484 0.000 1.010 92 S CB -0.208 62.404 63.200 -0.980 0.000 1.104 92 S HN 0.693 nan 8.310 nan 0.000 0.547 93 F N -1.317 118.618 119.950 -0.026 0.000 3.100 93 F HA -0.125 4.402 4.527 -0.000 0.000 0.283 93 F C -0.096 175.679 175.800 -0.041 0.000 0.900 93 F CA 0.057 58.067 58.000 0.017 0.000 1.010 93 F CB -2.071 36.905 39.000 -0.039 0.000 1.029 93 F HN 0.211 nan 8.300 nan 0.000 0.637 94 V N -0.590 119.217 119.914 -0.178 0.000 2.891 94 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 94 V C -2.279 173.429 176.094 -0.644 0.000 1.171 94 V CA -2.070 60.076 62.300 -0.256 0.000 0.943 94 V CB 2.621 34.372 31.823 -0.120 0.000 1.037 94 V HN -0.145 nan 8.190 nan 0.000 0.427 95 P HA 0.210 nan 4.420 nan 0.000 0.265 95 P C -1.030 176.107 177.300 -0.271 0.000 1.193 95 P CA 0.188 63.040 63.100 -0.412 0.000 0.765 95 P CB 0.359 31.996 31.700 -0.105 0.000 0.823 96 L N 3.048 124.140 121.223 -0.217 0.000 2.345 96 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 96 L C 0.114 176.933 176.870 -0.084 0.000 0.999 96 L CA -0.636 54.126 54.840 -0.130 0.000 0.849 96 L CB 1.005 43.003 42.059 -0.102 0.000 1.220 96 L HN 0.365 nan 8.230 nan 0.000 0.422 97 E N 5.016 125.149 120.200 -0.112 0.000 2.259 97 E HA 0.473 4.823 4.350 -0.000 0.000 0.281 97 E C -1.424 175.197 176.600 0.035 0.000 1.027 97 E CA -0.531 55.832 56.400 -0.062 0.000 0.838 97 E CB 1.142 30.795 29.700 -0.079 0.000 1.066 97 E HN 0.544 nan 8.360 nan 0.000 0.401 98 L N 4.379 125.645 121.223 0.072 0.000 2.346 98 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 98 L C 0.055 176.992 176.870 0.112 0.000 1.007 98 L CA -0.855 54.016 54.840 0.051 0.000 0.818 98 L CB 1.859 43.908 42.059 -0.016 0.000 1.284 98 L HN 0.415 nan 8.230 nan 0.000 0.424 99 R N 1.827 122.295 120.500 -0.054 0.000 2.515 99 R HA 0.586 4.926 4.340 -0.000 0.000 0.291 99 R C -1.742 174.393 176.300 -0.275 0.000 1.046 99 R CA -0.550 55.518 56.100 -0.052 0.000 0.914 99 R CB 2.641 32.927 30.300 -0.024 0.000 1.191 99 R HN 0.368 nan 8.270 nan 0.000 0.435 100 V N 3.196 122.982 119.914 -0.214 0.000 2.384 100 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 100 V C -0.190 175.812 176.094 -0.153 0.000 1.020 100 V CA -0.357 61.822 62.300 -0.201 0.000 0.850 100 V CB 1.987 33.622 31.823 -0.313 0.000 0.987 100 V HN 0.742 nan 8.190 nan 0.000 0.436 101 T N 3.591 118.130 114.554 -0.024 0.000 2.861 101 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 101 T C 0.142 174.984 174.700 0.237 0.000 1.003 101 T CA -0.363 61.754 62.100 0.028 0.000 0.977 101 T CB 1.852 70.695 68.868 -0.040 0.000 0.996 101 T HN 0.877 nan 8.240 nan 0.000 0.448 102 A N 1.625 124.588 122.820 0.238 0.000 2.406 102 A HA 0.642 4.962 4.320 -0.000 0.000 0.243 102 A C 1.750 179.332 177.584 -0.002 0.000 1.082 102 A CA 0.033 52.164 52.037 0.156 0.000 0.786 102 A CB -0.324 18.718 19.000 0.071 0.000 1.029 102 A HN 1.133 nan 8.150 nan 0.000 0.495 103 A N 0.657 123.408 122.820 -0.115 0.000 2.070 103 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 103 A C 2.185 179.734 177.584 -0.058 0.000 1.159 103 A CA 2.183 54.173 52.037 -0.077 0.000 0.656 103 A CB -0.827 18.110 19.000 -0.105 0.000 0.800 103 A HN 1.726 nan 8.150 nan 0.000 0.453 104 S N -1.740 113.923 115.700 -0.061 0.000 2.603 104 S HA 0.358 4.828 4.470 -0.000 0.000 0.220 104 S C 1.344 175.920 174.600 -0.040 0.000 0.967 104 S CA 1.079 59.251 58.200 -0.047 0.000 0.920 104 S CB -0.430 62.743 63.200 -0.045 0.000 0.773 104 S HN 1.932 nan 8.310 nan 0.000 0.529 105 G N 0.295 109.072 108.800 -0.038 0.000 2.141 105 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.242 105 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.242 105 G C 0.172 175.045 174.900 -0.046 0.000 0.982 105 G CA -0.104 44.968 45.100 -0.046 0.000 0.662 105 G HN 1.298 nan 8.290 nan 0.000 0.527 106 A N 0.842 123.645 122.820 -0.029 0.000 2.327 106 A HA 0.746 5.066 4.320 -0.000 0.000 0.283 106 A C -1.798 175.763 177.584 -0.037 0.000 1.127 106 A CA -1.174 50.846 52.037 -0.030 0.000 0.810 106 A CB 0.782 19.774 19.000 -0.013 0.000 1.066 106 A HN 0.214 nan 8.150 nan 0.000 0.492 107 P HA 0.256 nan 4.420 nan 0.000 0.286 107 P C 0.127 177.337 177.300 -0.150 0.000 1.321 107 P CA -0.254 62.784 63.100 -0.104 0.000 0.790 107 P CB 1.345 32.984 31.700 -0.102 0.000 0.897 108 R N 3.959 124.310 120.500 -0.247 0.000 2.052 108 R HA 0.056 4.396 4.340 -0.000 0.000 0.224 108 R C -0.057 175.871 176.300 -0.620 0.000 1.149 108 R CA 1.394 57.176 56.100 -0.530 0.000 0.962 108 R CB 0.010 29.805 30.300 -0.842 0.000 0.856 108 R HN 0.323 nan 8.270 nan 0.000 0.433 109 Y N -1.369 118.758 120.300 -0.288 0.000 2.576 109 Y HA 0.485 5.035 4.550 -0.000 0.000 0.346 109 Y C -0.910 174.943 175.900 -0.077 0.000 1.018 109 Y CA -1.170 56.797 58.100 -0.223 0.000 1.050 109 Y CB 1.770 40.019 38.460 -0.351 0.000 1.280 109 Y HN 0.082 nan 8.280 nan 0.000 0.474 110 H N 2.017 121.111 119.070 0.041 0.000 3.128 110 H HA 0.598 5.154 4.556 -0.000 0.000 0.336 110 H C -1.408 173.920 175.328 0.000 0.000 1.026 110 H CA -0.626 55.422 56.048 -0.000 0.000 1.376 110 H CB 1.217 30.978 29.762 -0.001 0.000 1.882 110 H HN 0.855 nan 8.280 nan 0.000 0.479 111 R N 2.848 123.150 120.500 -0.331 0.000 2.752 111 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 111 R C -1.656 174.491 176.300 -0.254 0.000 1.026 111 R CA -1.048 54.875 56.100 -0.295 0.000 0.901 111 R CB 2.733 32.947 30.300 -0.144 0.000 1.243 111 R HN 0.183 nan 8.270 nan 0.000 0.463 112 V N 2.797 122.612 119.914 -0.166 0.000 2.623 112 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 112 V C -0.372 175.709 176.094 -0.021 0.000 1.054 112 V CA -0.608 61.640 62.300 -0.087 0.000 0.882 112 V CB 1.746 33.525 31.823 -0.073 0.000 1.002 112 V HN 0.689 nan 8.190 nan 0.000 0.424 113 I N 0.761 121.336 120.570 0.009 0.000 3.279 113 I HA 0.755 4.925 4.170 -0.000 0.000 0.315 113 I C -1.395 174.778 176.117 0.095 0.000 1.187 113 I CA -0.972 60.367 61.300 0.066 0.000 0.953 113 I CB 2.797 40.815 38.000 0.030 0.000 1.279 113 I HN 0.516 nan 8.210 nan 0.000 0.465 114 H N 1.935 120.958 119.070 -0.079 0.000 2.589 114 H HA 0.536 5.092 4.556 -0.000 0.000 0.335 114 H C 0.766 176.018 175.328 -0.127 0.000 1.019 114 H CA -0.632 55.350 56.048 -0.110 0.000 1.213 114 H CB 2.134 31.827 29.762 -0.116 0.000 1.472 114 H HN 0.539 nan 8.280 nan 0.000 0.508 115 I N 1.510 122.024 120.570 -0.095 0.000 2.248 115 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 115 I C 1.738 177.798 176.117 -0.095 0.000 1.107 115 I CA 1.330 62.571 61.300 -0.098 0.000 1.373 115 I CB -0.208 37.707 38.000 -0.141 0.000 1.055 115 I HN 0.700 nan 8.210 nan 0.000 0.418 116 N N 1.230 119.822 118.700 -0.180 0.000 2.550 116 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 116 N C 0.949 176.460 175.510 0.003 0.000 1.110 116 N CA 0.795 53.778 53.050 -0.112 0.000 0.912 116 N CB -0.263 37.930 38.487 -0.491 0.000 0.968 116 N HN 0.558 nan 8.380 nan 0.000 0.448 117 E N 0.490 120.661 120.200 -0.048 0.000 2.476 117 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 117 E C 0.260 176.734 176.600 -0.209 0.000 1.029 117 E CA -0.041 56.296 56.400 -0.105 0.000 0.896 117 E CB 0.730 30.370 29.700 -0.100 0.000 1.012 117 E HN 0.316 nan 8.360 nan 0.000 0.475 118 V N -1.666 118.160 119.914 -0.147 0.000 2.711 118 V HA 0.300 4.420 4.120 -0.000 0.000 0.335 118 V C -0.095 175.998 176.094 -0.002 0.000 1.235 118 V CA -0.744 61.458 62.300 -0.164 0.000 1.250 118 V CB 0.097 32.005 31.823 0.143 0.000 1.469 118 V HN -0.189 nan 8.190 nan 0.000 0.646 119 V N 2.019 121.867 119.914 -0.110 0.000 2.607 119 V HA 0.609 4.729 4.120 -0.000 0.000 0.289 119 V C -0.114 176.011 176.094 0.052 0.000 1.053 119 V CA -0.379 61.929 62.300 0.012 0.000 0.996 119 V CB 1.550 33.343 31.823 -0.050 0.000 0.995 119 V HN 0.556 nan 8.190 nan 0.000 0.476 120 L N 6.003 127.340 121.223 0.189 0.000 2.415 120 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 120 L C -0.831 176.087 176.870 0.081 0.000 0.984 120 L CA -0.080 54.850 54.840 0.149 0.000 0.853 120 L CB 1.144 43.270 42.059 0.111 0.000 1.215 120 L HN 0.440 nan 8.230 nan 0.000 0.419 121 L N 2.630 123.870 121.223 0.028 0.000 2.448 121 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 121 L C 0.419 177.301 176.870 0.021 0.000 1.104 121 L CA -0.283 54.571 54.840 0.025 0.000 0.800 121 L CB 0.291 42.354 42.059 0.007 0.000 1.241 121 L HN 0.511 nan 8.230 nan 0.000 0.472 122 D N -0.090 120.330 120.400 0.034 0.000 2.358 122 D HA 0.411 5.051 4.640 -0.000 0.000 0.244 122 D C -0.076 176.250 176.300 0.043 0.000 1.163 122 D CA -0.170 53.849 54.000 0.032 0.000 0.945 122 D CB 1.033 41.859 40.800 0.044 0.000 1.152 122 D HN 0.650 nan 8.370 nan 0.000 0.451 123 A N 1.669 124.510 122.820 0.036 0.000 2.386 123 A HA 0.427 4.747 4.320 -0.000 0.000 0.248 123 A C -2.154 175.481 177.584 0.084 0.000 1.082 123 A CA -0.802 51.262 52.037 0.045 0.000 0.789 123 A CB -0.282 18.740 19.000 0.036 0.000 1.025 123 A HN 0.315 nan 8.150 nan 0.000 0.490 124 P HA 0.378 nan 4.420 nan 0.000 0.274 124 P C -0.216 177.148 177.300 0.107 0.000 1.260 124 P CA -0.040 63.148 63.100 0.146 0.000 0.793 124 P CB 0.539 32.312 31.700 0.122 0.000 1.048 125 V N -5.188 114.803 119.914 0.129 0.000 3.105 125 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 125 V C 0.596 176.763 176.094 0.121 0.000 1.287 125 V CA -0.484 61.880 62.300 0.105 0.000 1.066 125 V CB 0.622 32.496 31.823 0.084 0.000 1.105 125 V HN 0.796 nan 8.190 nan 0.000 0.462 126 G N 0.498 109.353 108.800 0.093 0.000 2.356 126 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.296 126 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.296 126 G C -0.387 174.582 174.900 0.115 0.000 1.022 126 G CA 0.786 45.938 45.100 0.087 0.000 0.961 126 G HN 1.371 nan 8.290 nan 0.000 0.510 127 L N -0.181 121.120 121.223 0.131 0.000 2.456 127 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 127 L C 0.316 177.262 176.870 0.127 0.000 1.189 127 L CA 0.199 55.137 54.840 0.163 0.000 0.846 127 L CB 1.461 43.601 42.059 0.136 0.000 1.111 127 L HN 0.154 nan 8.230 nan 0.000 0.475 128 V N 5.373 125.363 119.914 0.126 0.000 2.498 128 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 128 V C -0.097 176.041 176.094 0.073 0.000 1.015 128 V CA -0.570 61.783 62.300 0.088 0.000 0.867 128 V CB 1.179 33.034 31.823 0.053 0.000 1.025 128 V HN 0.953 nan 8.190 nan 0.000 0.441 129 A N 4.839 127.720 122.820 0.100 0.000 2.301 129 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 129 A C -0.148 177.473 177.584 0.061 0.000 1.185 129 A CA -0.344 51.727 52.037 0.057 0.000 0.830 129 A CB 0.919 20.061 19.000 0.237 0.000 1.112 129 A HN 0.893 nan 8.150 nan 0.000 0.508 130 R N 1.596 122.099 120.500 0.005 0.000 2.799 130 R HA 0.704 5.044 4.340 -0.000 0.000 0.270 130 R C -1.699 174.607 176.300 0.010 0.000 1.010 130 R CA -0.588 55.526 56.100 0.022 0.000 0.916 130 R CB 0.744 31.049 30.300 0.009 0.000 1.228 130 R HN 0.527 nan 8.270 nan 0.000 0.469 131 L N 1.368 122.608 121.223 0.029 0.000 2.416 131 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 131 L C -0.173 176.703 176.870 0.010 0.000 1.093 131 L CA -0.565 54.292 54.840 0.029 0.000 0.801 131 L CB 1.673 43.758 42.059 0.043 0.000 1.191 131 L HN 0.795 nan 8.230 nan 0.000 0.459 132 A N -0.437 122.388 122.820 0.008 0.000 2.356 132 A HA 0.410 4.730 4.320 -0.000 0.000 0.310 132 A C 0.030 177.606 177.584 -0.014 0.000 1.075 132 A CA -0.546 51.489 52.037 -0.002 0.000 0.746 132 A CB 0.576 19.578 19.000 0.003 0.000 1.221 132 A HN 0.790 nan 8.150 nan 0.000 0.443 133 D N 1.058 121.450 120.400 -0.014 0.000 2.407 133 D HA -0.025 4.615 4.640 -0.000 0.000 0.234 133 D C 0.224 176.509 176.300 -0.026 0.000 1.029 133 D CA 1.205 55.194 54.000 -0.020 0.000 0.937 133 D CB 0.498 41.290 40.800 -0.014 0.000 0.882 133 D HN 0.545 nan 8.370 nan 0.000 0.531 134 E N -0.932 119.254 120.200 -0.024 0.000 2.469 134 E HA 0.173 4.523 4.350 -0.000 0.000 0.246 134 E C 0.803 177.383 176.600 -0.032 0.000 0.969 134 E CA -0.492 55.896 56.400 -0.020 0.000 0.881 134 E CB 0.624 30.322 29.700 -0.002 0.000 1.320 134 E HN -0.152 nan 8.360 nan 0.000 0.421 135 S N -1.179 114.520 115.700 -0.001 0.000 2.701 135 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 135 S C 1.088 175.822 174.600 0.223 0.000 0.954 135 S CA 0.198 58.419 58.200 0.036 0.000 0.936 135 S CB -0.470 62.762 63.200 0.054 0.000 0.777 135 S HN 0.460 nan 8.310 nan 0.000 0.518 136 G N 0.445 109.337 108.800 0.154 0.000 3.523 136 G HA2 0.264 4.224 3.960 -0.000 0.000 0.270 136 G HA3 0.264 4.224 3.960 -0.000 0.000 0.270 136 G C 0.588 175.610 174.900 0.203 0.000 1.134 136 G CA -0.254 44.940 45.100 0.156 0.000 0.825 136 G HN 0.684 nan 8.290 nan 0.000 0.534 137 H N -0.853 118.199 119.070 -0.030 0.000 1.452 137 H HA -0.291 4.265 4.556 -0.000 0.000 0.090 137 H C 0.131 175.432 175.328 -0.044 0.000 1.262 137 H CA 1.628 57.659 56.048 -0.027 0.000 1.901 137 H CB -0.963 28.778 29.762 -0.035 0.000 2.257 137 H HN 0.215 nan 8.280 nan 0.000 0.961 138 V N 2.002 121.954 119.914 0.064 0.000 2.417 138 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 138 V C 0.017 176.033 176.094 -0.129 0.000 1.024 138 V CA -0.444 61.815 62.300 -0.069 0.000 0.861 138 V CB 1.996 33.704 31.823 -0.192 0.000 0.985 138 V HN 0.212 nan 8.190 nan 0.000 0.436 139 V N 6.779 126.636 119.914 -0.095 0.000 2.383 139 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 139 V C -0.075 175.956 176.094 -0.105 0.000 1.036 139 V CA -0.251 61.997 62.300 -0.087 0.000 0.889 139 V CB 1.489 33.279 31.823 -0.055 0.000 0.985 139 V HN 0.624 nan 8.190 nan 0.000 0.459 140 L N 6.753 127.924 121.223 -0.088 0.000 2.325 140 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 140 L C -0.142 176.762 176.870 0.056 0.000 1.023 140 L CA -0.573 54.259 54.840 -0.012 0.000 0.811 140 L CB 1.432 43.489 42.059 -0.002 0.000 1.249 140 L HN 0.568 nan 8.230 nan 0.000 0.431 141 R N 2.918 123.473 120.500 0.090 0.000 2.698 141 R HA 0.524 4.864 4.340 -0.000 0.000 0.275 141 R C -1.712 174.672 176.300 0.141 0.000 1.001 141 R CA -0.664 55.392 56.100 -0.074 0.000 0.896 141 R CB 2.481 32.703 30.300 -0.129 0.000 1.218 141 R HN 0.699 nan 8.270 nan 0.000 0.462 142 W N 1.157 122.381 121.300 -0.127 0.000 3.018 142 W HA 0.674 5.334 4.660 -0.000 0.000 0.382 142 W C -1.875 174.565 176.519 -0.131 0.000 1.161 142 W CA -1.033 56.237 57.345 -0.125 0.000 1.144 142 W CB 0.840 30.202 29.460 -0.163 0.000 1.499 142 W HN 0.195 nan 8.180 nan 0.000 0.596 143 L N 1.818 123.173 121.223 0.221 0.000 2.362 143 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 143 L C -2.226 174.780 176.870 0.227 0.000 1.002 143 L CA -2.057 52.852 54.840 0.115 0.000 0.818 143 L CB 2.111 44.224 42.059 0.089 0.000 1.298 143 L HN 0.065 nan 8.230 nan 0.000 0.420 144 P HA 0.092 nan 4.420 nan 0.000 0.271 144 P C -2.538 174.898 177.300 0.228 0.000 1.233 144 P CA -0.991 62.301 63.100 0.320 0.000 0.789 144 P CB -0.361 31.496 31.700 0.261 0.000 0.951 145 P HA 0.119 nan 4.420 nan 0.000 0.265 145 P C -2.459 174.903 177.300 0.103 0.000 1.193 145 P CA -1.030 62.154 63.100 0.140 0.000 0.765 145 P CB -0.961 30.808 31.700 0.115 0.000 0.823 146 P HA 0.020 nan 4.420 nan 0.000 0.267 146 P C -0.308 177.024 177.300 0.053 0.000 1.200 146 P CA 0.724 63.862 63.100 0.063 0.000 0.772 146 P CB 0.024 31.756 31.700 0.054 0.000 0.855 147 E N -0.406 119.821 120.200 0.045 0.000 2.560 147 E HA -0.157 4.193 4.350 -0.000 0.000 0.158 147 E C -0.981 175.640 176.600 0.034 0.000 1.709 147 E CA 1.206 57.628 56.400 0.037 0.000 0.653 147 E CB -2.232 27.489 29.700 0.035 0.000 1.090 147 E HN 0.361 nan 8.360 nan 0.000 0.355 148 T N 2.484 117.057 114.554 0.032 0.000 3.829 148 T HA 0.283 4.633 4.350 -0.000 0.000 0.332 148 T C -2.346 172.361 174.700 0.012 0.000 0.845 148 T CA -0.934 61.177 62.100 0.018 0.000 1.010 148 T CB 1.750 70.635 68.868 0.028 0.000 1.051 148 T HN 0.040 nan 8.240 nan 0.000 0.465 149 P HA 0.230 nan 4.420 nan 0.000 0.282 149 P C 0.807 178.101 177.300 -0.011 0.000 1.286 149 P CA -0.424 62.678 63.100 0.004 0.000 0.777 149 P CB 0.306 32.011 31.700 0.009 0.000 1.184 150 M N -4.017 115.593 119.600 0.018 0.000 2.703 150 M HA -0.213 4.267 4.480 -0.000 0.000 0.186 150 M C 0.693 177.024 176.300 0.052 0.000 0.582 150 M CA 1.309 56.636 55.300 0.045 0.000 0.578 150 M CB -3.459 29.134 32.600 -0.012 0.000 2.115 150 M HN 0.251 nan 8.290 nan 0.000 0.611 151 T N 0.991 115.570 114.554 0.042 0.000 2.792 151 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 151 T C 1.672 176.397 174.700 0.041 0.000 1.059 151 T CA 2.255 64.388 62.100 0.056 0.000 1.136 151 T CB -0.281 68.629 68.868 0.070 0.000 0.846 151 T HN 0.804 nan 8.240 nan 0.000 0.489 152 S N 0.290 116.003 115.700 0.023 0.000 2.440 152 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 152 S C 0.963 175.348 174.600 -0.358 0.000 1.010 152 S CA 1.046 59.172 58.200 -0.123 0.000 0.972 152 S CB -0.271 62.870 63.200 -0.097 0.000 0.774 152 S HN 0.715 nan 8.310 nan 0.000 0.501 153 H N -0.482 118.602 119.070 0.024 0.000 2.549 153 H HA 0.489 5.045 4.556 -0.000 0.000 0.253 153 H C -0.611 174.686 175.328 -0.051 0.000 1.170 153 H CA -0.416 55.643 56.048 0.018 0.000 0.943 153 H CB 0.092 29.902 29.762 0.079 0.000 1.849 153 H HN 0.257 nan 8.280 nan 0.000 0.603 154 I N 1.323 121.864 120.570 -0.047 0.000 2.331 154 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 154 I C 0.294 176.176 176.117 -0.393 0.000 0.998 154 I CA -0.460 60.711 61.300 -0.215 0.000 1.267 154 I CB 1.174 39.044 38.000 -0.217 0.000 1.386 154 I HN 0.175 nan 8.210 nan 0.000 0.476 155 R N 5.308 125.585 120.500 -0.372 0.000 2.540 155 R HA 0.550 4.889 4.340 -0.000 0.000 0.287 155 R C -1.614 174.510 176.300 -0.293 0.000 0.980 155 R CA -0.355 55.602 56.100 -0.238 0.000 0.966 155 R CB 1.104 31.371 30.300 -0.055 0.000 1.106 155 R HN 0.409 nan 8.270 nan 0.000 0.480 156 Y N 0.297 120.800 120.300 0.338 0.000 2.602 156 Y HA 0.378 4.928 4.550 -0.000 0.000 0.342 156 Y C -0.607 175.330 175.900 0.061 0.000 1.029 156 Y CA -0.936 57.299 58.100 0.225 0.000 1.080 156 Y CB 2.051 40.610 38.460 0.164 0.000 1.284 156 Y HN 0.571 nan 8.280 nan 0.000 0.485 157 E N 1.100 121.227 120.200 -0.122 0.000 2.294 157 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 157 E C -2.002 174.489 176.600 -0.182 0.000 0.896 157 E CA -0.871 55.348 56.400 -0.301 0.000 0.802 157 E CB 1.545 30.682 29.700 -0.937 0.000 1.267 157 E HN 0.562 nan 8.360 nan 0.000 0.406 158 V N 1.298 121.156 119.914 -0.093 0.000 2.532 158 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 158 V C -0.621 175.486 176.094 0.021 0.000 1.041 158 V CA -0.552 61.718 62.300 -0.050 0.000 0.926 158 V CB 1.712 33.438 31.823 -0.161 0.000 0.992 158 V HN 0.779 nan 8.190 nan 0.000 0.457 159 D N 2.779 123.151 120.400 -0.047 0.000 2.362 159 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 159 D C -1.006 175.239 176.300 -0.091 0.000 1.050 159 D CA -0.378 53.505 54.000 -0.194 0.000 0.839 159 D CB 2.198 42.586 40.800 -0.686 0.000 1.283 159 D HN 0.572 nan 8.370 nan 0.000 0.477 160 V N 3.220 123.115 119.914 -0.030 0.000 2.313 160 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 160 V C 0.097 176.175 176.094 -0.028 0.000 1.017 160 V CA -0.636 61.704 62.300 0.068 0.000 0.823 160 V CB 1.151 33.037 31.823 0.104 0.000 1.010 160 V HN 0.591 nan 8.190 nan 0.000 0.443 161 S N 3.744 119.376 115.700 -0.112 0.000 2.499 161 S HA 0.741 5.211 4.470 -0.000 0.000 0.279 161 S C 0.540 175.132 174.600 -0.013 0.000 1.219 161 S CA -0.109 58.027 58.200 -0.106 0.000 1.062 161 S CB 1.346 64.427 63.200 -0.198 0.000 0.978 161 S HN 0.960 nan 8.310 nan 0.000 0.489 162 A N 2.971 125.783 122.820 -0.013 0.000 2.260 162 A HA 0.641 4.961 4.320 -0.000 0.000 0.278 162 A C 0.992 178.458 177.584 -0.197 0.000 1.269 162 A CA -0.111 51.872 52.037 -0.090 0.000 0.824 162 A CB -0.347 18.627 19.000 -0.042 0.000 1.238 162 A HN 0.906 nan 8.150 nan 0.000 0.507 163 G N -0.384 108.271 108.800 -0.243 0.000 3.741 163 G HA2 0.426 4.386 3.960 -0.000 0.000 0.263 163 G HA3 0.426 4.386 3.960 -0.000 0.000 0.263 163 G C 0.282 175.102 174.900 -0.132 0.000 1.175 163 G CA -0.109 44.870 45.100 -0.202 0.000 1.642 163 G HN 0.594 nan 8.290 nan 0.000 0.644 164 Q N -0.077 119.657 119.800 -0.110 0.000 1.187 164 Q HA -0.303 4.037 4.340 -0.000 0.000 0.451 164 Q C 1.806 177.765 176.000 -0.068 0.000 1.010 164 Q CA 2.033 57.788 55.803 -0.081 0.000 0.483 164 Q CB -1.086 27.607 28.738 -0.075 0.000 5.146 164 Q HN 1.482 nan 8.270 nan 0.000 0.546 165 G N -1.681 107.087 108.800 -0.054 0.000 2.377 165 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.250 165 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.250 165 G C 0.562 175.440 174.900 -0.036 0.000 1.039 165 G CA 1.910 46.984 45.100 -0.043 0.000 0.625 165 G HN 1.726 nan 8.290 nan 0.000 0.526 166 A N -1.754 121.043 122.820 -0.040 0.000 2.863 166 A HA 0.651 4.971 4.320 -0.000 0.000 0.116 166 A C 2.103 179.667 177.584 -0.032 0.000 1.443 166 A CA 1.516 53.535 52.037 -0.030 0.000 2.163 166 A CB -0.976 18.010 19.000 -0.023 0.000 2.160 166 A HN 2.193 nan 8.150 nan 0.000 0.937 167 G N 1.942 110.724 108.800 -0.030 0.000 2.088 167 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 167 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 167 G C 0.807 175.694 174.900 -0.022 0.000 0.582 167 G CA 1.360 46.447 45.100 -0.021 0.000 1.030 167 G HN 1.506 nan 8.290 nan 0.000 0.395 168 S N 0.155 115.847 115.700 -0.013 0.000 2.485 168 S HA 0.163 4.633 4.470 -0.000 0.000 0.211 168 S C 1.336 175.920 174.600 -0.027 0.000 1.237 168 S CA 1.362 59.551 58.200 -0.019 0.000 1.796 168 S CB -0.482 62.712 63.200 -0.009 0.000 0.923 168 S HN 1.596 nan 8.310 nan 0.000 0.374 169 V N -1.919 117.984 119.914 -0.018 0.000 3.065 169 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 169 V C -1.256 174.832 176.094 -0.011 0.000 1.412 169 V CA -1.087 61.194 62.300 -0.030 0.000 1.039 169 V CB 1.503 33.297 31.823 -0.049 0.000 1.077 169 V HN 0.656 nan 8.190 nan 0.000 0.473 170 Q N 0.315 120.101 119.800 -0.023 0.000 2.686 170 Q HA 0.429 4.769 4.340 -0.000 0.000 0.222 170 Q C -1.738 174.250 176.000 -0.020 0.000 0.777 170 Q CA -0.535 55.259 55.803 -0.014 0.000 1.018 170 Q CB 1.572 30.302 28.738 -0.014 0.000 1.563 170 Q HN 0.735 nan 8.270 nan 0.000 0.479 171 R N 1.688 122.184 120.500 -0.007 0.000 2.265 171 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 171 R C -1.288 175.018 176.300 0.010 0.000 1.006 171 R CA -0.292 55.811 56.100 0.005 0.000 0.880 171 R CB 1.544 31.856 30.300 0.021 0.000 1.077 171 R HN 0.317 nan 8.270 nan 0.000 0.454 172 V N 3.316 123.234 119.914 0.007 0.000 2.487 172 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 172 V C -0.044 176.073 176.094 0.038 0.000 1.028 172 V CA -0.952 61.360 62.300 0.021 0.000 0.860 172 V CB 1.823 33.653 31.823 0.012 0.000 0.991 172 V HN 0.577 nan 8.190 nan 0.000 0.427 173 E N 4.256 124.501 120.200 0.075 0.000 2.200 173 E HA 0.390 4.740 4.350 -0.000 0.000 0.283 173 E C -1.052 175.650 176.600 0.169 0.000 1.015 173 E CA -0.531 55.946 56.400 0.129 0.000 0.819 173 E CB 1.574 31.370 29.700 0.160 0.000 1.081 173 E HN 0.433 nan 8.360 nan 0.000 0.397 174 I N 4.627 125.345 120.570 0.247 0.000 2.321 174 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 174 I C 0.546 176.846 176.117 0.306 0.000 0.998 174 I CA -1.061 60.434 61.300 0.325 0.000 1.227 174 I CB 0.336 38.677 38.000 0.569 0.000 1.368 174 I HN 0.344 nan 8.210 nan 0.000 0.466 175 L N 6.105 127.454 121.223 0.210 0.000 2.573 175 L HA -0.106 4.234 4.340 -0.000 0.000 0.290 175 L C 1.341 178.318 176.870 0.177 0.000 1.247 175 L CA 0.609 55.542 54.840 0.155 0.000 0.876 175 L CB -0.168 41.951 42.059 0.100 0.000 1.123 175 L HN 0.731 nan 8.230 nan 0.000 0.505 176 E N 2.971 123.236 120.200 0.108 0.000 2.492 176 E HA 0.063 4.413 4.350 -0.000 0.000 0.266 176 E C 1.008 177.650 176.600 0.069 0.000 1.047 176 E CA 0.464 56.901 56.400 0.062 0.000 0.968 176 E CB 0.115 29.826 29.700 0.017 0.000 0.960 176 E HN 0.864 nan 8.360 nan 0.000 0.452 177 G N 3.256 112.116 108.800 0.101 0.000 2.435 177 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.245 177 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.245 177 G C 0.526 175.507 174.900 0.136 0.000 1.073 177 G CA 0.574 45.729 45.100 0.091 0.000 0.638 177 G HN 0.615 nan 8.290 nan 0.000 0.521 178 R N 1.689 122.279 120.500 0.150 0.000 2.316 178 R HA 0.476 4.816 4.340 -0.000 0.000 0.314 178 R C 1.124 177.363 176.300 -0.100 0.000 1.069 178 R CA 0.879 56.995 56.100 0.026 0.000 0.959 178 R CB 0.509 30.837 30.300 0.047 0.000 0.987 178 R HN 0.367 nan 8.270 nan 0.000 0.446 179 T N 0.478 114.715 114.554 -0.529 0.000 3.275 179 T HA 0.200 4.550 4.350 -0.000 0.000 0.265 179 T C -0.351 173.232 174.700 -1.862 0.000 0.978 179 T CA -0.647 60.568 62.100 -1.475 0.000 0.923 179 T CB -0.495 67.718 68.868 -1.092 0.000 1.126 179 T HN 0.719 nan 8.240 nan 0.000 0.538 180 E N -0.262 119.180 120.200 -1.263 0.000 2.388 180 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 180 E C -1.254 175.181 176.600 -0.274 0.000 1.046 180 E CA -1.255 54.698 56.400 -0.744 0.000 0.825 180 E CB 1.079 30.519 29.700 -0.434 0.000 1.243 180 E HN 0.404 nan 8.360 nan 0.000 0.438 181 C N -0.530 118.735 119.300 -0.059 0.000 3.318 181 C HA 0.825 5.285 4.460 -0.000 0.000 0.322 181 C C -1.030 173.948 174.990 -0.019 0.000 1.398 181 C CA -0.731 58.300 59.018 0.021 0.000 1.339 181 C CB 0.954 28.782 27.740 0.146 0.000 1.668 181 C HN 0.566 nan 8.230 nan 0.000 0.462 182 V N 2.179 122.078 119.914 -0.025 0.000 2.357 182 V HA 0.475 4.595 4.120 -0.000 0.000 0.284 182 V C -0.202 175.851 176.094 -0.069 0.000 1.018 182 V CA -0.067 62.206 62.300 -0.045 0.000 0.841 182 V CB 1.130 32.938 31.823 -0.026 0.000 0.991 182 V HN 0.764 nan 8.190 nan 0.000 0.437 183 L N 4.640 125.792 121.223 -0.120 0.000 2.312 183 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 183 L C 0.421 177.160 176.870 -0.218 0.000 1.070 183 L CA 0.583 55.316 54.840 -0.178 0.000 0.805 183 L CB 1.808 43.705 42.059 -0.270 0.000 1.174 183 L HN 0.716 nan 8.230 nan 0.000 0.434 184 S N 0.837 116.341 115.700 -0.327 0.000 2.810 184 S HA 0.445 4.915 4.470 -0.000 0.000 0.315 184 S C -0.254 173.855 174.600 -0.818 0.000 1.138 184 S CA -0.853 56.950 58.200 -0.663 0.000 0.889 184 S CB 1.426 64.456 63.200 -0.284 0.000 1.236 184 S HN 0.676 nan 8.310 nan 0.000 0.548 185 N N -0.112 117.980 118.700 -1.013 0.000 2.721 185 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 185 N C -1.344 174.025 175.510 -0.235 0.000 1.072 185 N CA 0.265 53.101 53.050 -0.356 0.000 0.710 185 N CB -1.322 37.071 38.487 -0.157 0.000 0.993 185 N HN 0.332 nan 8.380 nan 0.000 0.547 186 L N 1.433 122.476 121.223 -0.300 0.000 2.282 186 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 186 L C 1.068 178.160 176.870 0.369 0.000 1.075 186 L CA -0.120 54.739 54.840 0.031 0.000 0.839 186 L CB 0.477 42.533 42.059 -0.005 0.000 1.219 186 L HN -0.030 nan 8.230 nan 0.000 0.434 187 R N 1.868 122.587 120.500 0.365 0.000 2.583 187 R HA 0.136 4.476 4.340 -0.000 0.000 0.274 187 R C 0.600 177.068 176.300 0.279 0.000 0.998 187 R CA 0.389 56.660 56.100 0.285 0.000 1.081 187 R CB 0.288 30.716 30.300 0.213 0.000 0.940 187 R HN 0.794 nan 8.270 nan 0.000 0.413 188 G N 0.655 109.552 108.800 0.163 0.000 2.599 188 G HA2 0.212 4.172 3.960 -0.000 0.000 0.264 188 G HA3 0.212 4.172 3.960 -0.000 0.000 0.264 188 G C 0.053 174.987 174.900 0.058 0.000 1.200 188 G CA -0.458 44.709 45.100 0.112 0.000 0.896 188 G HN 0.675 nan 8.290 nan 0.000 0.536 189 R N -1.756 118.762 120.500 0.030 0.000 3.532 189 R HA -0.153 4.187 4.340 -0.000 0.000 0.284 189 R C -0.261 176.003 176.300 -0.060 0.000 1.140 189 R CA 1.123 57.217 56.100 -0.010 0.000 0.768 189 R CB -2.059 28.235 30.300 -0.009 0.000 1.252 189 R HN 0.717 nan 8.270 nan 0.000 0.454 190 T N -0.456 114.043 114.554 -0.092 0.000 2.933 190 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 190 T C -1.036 173.473 174.700 -0.318 0.000 1.092 190 T CA -0.793 61.138 62.100 -0.282 0.000 1.008 190 T CB 2.042 70.591 68.868 -0.531 0.000 1.102 190 T HN 0.224 nan 8.240 nan 0.000 0.469 191 R N 2.270 122.559 120.500 -0.352 0.000 2.255 191 R HA 0.476 4.816 4.340 -0.000 0.000 0.326 191 R C -1.441 174.629 176.300 -0.384 0.000 0.986 191 R CA -0.360 55.592 56.100 -0.246 0.000 0.847 191 R CB 0.470 30.672 30.300 -0.165 0.000 1.111 191 R HN 0.596 nan 8.270 nan 0.000 0.452 192 Y N 0.905 121.076 120.300 -0.214 0.000 2.487 192 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 192 Y C 0.301 175.724 175.900 -0.795 0.000 1.076 192 Y CA -0.444 57.377 58.100 -0.465 0.000 1.115 192 Y CB 2.600 40.787 38.460 -0.455 0.000 1.235 192 Y HN 0.401 nan 8.280 nan 0.000 0.468 193 T N 4.068 118.217 114.554 -0.675 0.000 2.841 193 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 193 T C -1.438 172.838 174.700 -0.707 0.000 0.991 193 T CA -0.630 61.086 62.100 -0.640 0.000 0.966 193 T CB 0.051 68.730 68.868 -0.315 0.000 0.962 193 T HN 0.287 nan 8.240 nan 0.000 0.438 194 F N 1.718 121.637 119.950 -0.053 0.000 2.520 194 F HA 0.854 5.381 4.527 -0.000 0.000 0.322 194 F C 0.332 176.062 175.800 -0.116 0.000 1.103 194 F CA -1.124 56.815 58.000 -0.102 0.000 0.926 194 F CB 1.504 40.462 39.000 -0.069 0.000 1.154 194 F HN 0.626 nan 8.300 nan 0.000 0.453 195 A N 1.488 124.301 122.820 -0.011 0.000 2.485 195 A HA 0.913 5.233 4.320 -0.000 0.000 0.292 195 A C -1.725 175.919 177.584 0.099 0.000 1.147 195 A CA -0.994 51.047 52.037 0.007 0.000 0.750 195 A CB 2.093 21.028 19.000 -0.108 0.000 1.331 195 A HN 0.750 nan 8.150 nan 0.000 0.419 196 V N 0.940 120.947 119.914 0.155 0.000 2.841 196 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 196 V C -0.579 175.483 176.094 -0.053 0.000 1.090 196 V CA -0.728 61.545 62.300 -0.045 0.000 0.930 196 V CB 1.932 33.339 31.823 -0.694 0.000 1.014 196 V HN 1.004 nan 8.190 nan 0.000 0.425 197 R N 2.801 123.107 120.500 -0.323 0.000 2.700 197 R HA 0.940 5.280 4.340 -0.000 0.000 0.253 197 R C -0.701 175.577 176.300 -0.036 0.000 1.091 197 R CA -0.220 55.573 56.100 -0.512 0.000 1.104 197 R CB 2.012 31.559 30.300 -1.255 0.000 1.202 197 R HN 0.900 nan 8.270 nan 0.000 0.532 198 A N 0.856 123.795 122.820 0.198 0.000 2.594 198 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 198 A C -1.397 176.307 177.584 0.200 0.000 1.071 198 A CA -0.804 51.387 52.037 0.257 0.000 0.685 198 A CB 1.919 21.017 19.000 0.163 0.000 1.285 198 A HN 0.830 nan 8.150 nan 0.000 0.405 199 R N 1.325 121.773 120.500 -0.086 0.000 2.644 199 R HA 0.459 4.799 4.340 -0.000 0.000 0.257 199 R C -1.487 174.642 176.300 -0.285 0.000 1.082 199 R CA -0.945 54.987 56.100 -0.281 0.000 0.927 199 R CB 0.579 30.475 30.300 -0.674 0.000 1.258 199 R HN 0.543 nan 8.270 nan 0.000 0.459 200 M N 2.184 121.642 119.600 -0.236 0.000 2.252 200 M HA 0.239 4.719 4.480 -0.000 0.000 0.348 200 M C 0.376 176.610 176.300 -0.109 0.000 1.334 200 M CA 0.216 55.413 55.300 -0.172 0.000 1.071 200 M CB 0.572 33.062 32.600 -0.184 0.000 1.763 200 M HN 0.790 nan 8.290 nan 0.000 0.452 201 A N 4.016 126.828 122.820 -0.013 0.000 2.293 201 A HA 0.447 4.767 4.320 -0.000 0.000 0.302 201 A C 0.207 177.837 177.584 0.075 0.000 1.119 201 A CA -0.605 51.437 52.037 0.009 0.000 0.823 201 A CB 0.463 19.490 19.000 0.044 0.000 1.097 201 A HN 0.805 nan 8.150 nan 0.000 0.491 202 E N 0.979 121.181 120.200 0.003 0.000 2.410 202 E HA 0.190 4.540 4.350 -0.000 0.000 0.255 202 E C -1.247 175.354 176.600 0.001 0.000 1.194 202 E CA -0.998 55.392 56.400 -0.017 0.000 0.955 202 E CB 0.489 30.158 29.700 -0.053 0.000 0.988 202 E HN 0.546 nan 8.360 nan 0.000 0.461 203 P HA 0.061 nan 4.420 nan 0.000 0.240 203 P C 0.609 177.826 177.300 -0.138 0.000 1.190 203 P CA 0.600 63.648 63.100 -0.086 0.000 0.781 203 P CB 0.581 32.229 31.700 -0.086 0.000 0.931 204 S N -0.998 114.589 115.700 -0.188 0.000 2.414 204 S HA 0.123 4.593 4.470 -0.000 0.000 0.227 204 S C 0.657 174.892 174.600 -0.608 0.000 1.022 204 S CA 0.844 58.798 58.200 -0.410 0.000 0.958 204 S CB -0.286 62.587 63.200 -0.545 0.000 0.797 204 S HN 0.068 nan 8.310 nan 0.000 0.493 205 F N -0.682 119.268 119.950 0.001 0.000 2.835 205 F HA 0.760 5.287 4.527 -0.000 0.000 0.373 205 F C 0.752 176.480 175.800 -0.119 0.000 1.209 205 F CA -0.422 57.555 58.000 -0.039 0.000 1.082 205 F CB 0.842 39.816 39.000 -0.044 0.000 1.472 205 F HN 0.101 nan 8.300 nan 0.000 0.519 206 G N -1.342 107.498 108.800 0.067 0.000 2.320 206 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 206 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 206 G C -0.862 173.857 174.900 -0.302 0.000 1.306 206 G CA 0.186 45.192 45.100 -0.157 0.000 0.836 206 G HN 1.465 nan 8.290 nan 0.000 0.517 207 G N -1.770 106.697 108.800 -0.556 0.000 2.384 207 G HA2 0.529 4.489 3.960 -0.000 0.000 0.150 207 G HA3 0.529 4.489 3.960 -0.000 0.000 0.150 207 G C -1.436 172.718 174.900 -1.243 0.000 1.269 207 G CA 0.032 44.530 45.100 -1.004 0.000 1.094 207 G HN 1.353 nan 8.290 nan 0.000 0.467 208 F N -0.821 119.009 119.950 -0.200 0.000 2.588 208 F HA 0.668 5.195 4.527 -0.000 0.000 0.314 208 F C -0.245 175.424 175.800 -0.218 0.000 1.069 208 F CA -1.069 56.790 58.000 -0.234 0.000 0.931 208 F CB 1.201 40.120 39.000 -0.133 0.000 1.260 208 F HN 0.523 nan 8.300 nan 0.000 0.465 209 W N 2.273 123.580 121.300 0.012 0.000 2.295 209 W HA 0.307 4.967 4.660 -0.000 0.000 0.335 209 W C 0.997 177.411 176.519 -0.175 0.000 1.351 209 W CA -0.227 57.033 57.345 -0.141 0.000 1.273 209 W CB 0.664 29.993 29.460 -0.219 0.000 1.214 209 W HN 0.669 nan 8.180 nan 0.000 0.563 210 S N 1.940 117.712 115.700 0.121 0.000 2.634 210 S HA 0.098 4.568 4.470 -0.000 0.000 0.254 210 S C 0.114 174.620 174.600 -0.157 0.000 1.299 210 S CA -0.651 57.536 58.200 -0.022 0.000 0.974 210 S CB 0.903 64.100 63.200 -0.005 0.000 1.001 210 S HN 0.529 nan 8.310 nan 0.000 0.584 211 E N -0.560 119.565 120.200 -0.126 0.000 2.374 211 E HA 0.287 4.637 4.350 -0.000 0.000 0.260 211 E C -0.961 175.544 176.600 -0.158 0.000 1.101 211 E CA -0.512 55.809 56.400 -0.132 0.000 0.907 211 E CB 0.303 29.983 29.700 -0.034 0.000 1.014 211 E HN 0.598 nan 8.360 nan 0.000 0.427 212 W N 1.943 123.221 121.300 -0.037 0.000 2.112 212 W HA 0.134 4.794 4.660 -0.000 0.000 0.349 212 W C 0.726 177.219 176.519 -0.044 0.000 1.289 212 W CA -0.368 56.939 57.345 -0.063 0.000 1.256 212 W CB 0.425 29.838 29.460 -0.078 0.000 1.148 212 W HN 0.497 nan 8.180 nan 0.000 0.590 213 S N 0.897 116.731 115.700 0.224 0.000 2.634 213 S HA 0.226 4.696 4.470 -0.000 0.000 0.261 213 S C -0.066 174.600 174.600 0.111 0.000 1.271 213 S CA -1.022 57.249 58.200 0.120 0.000 0.985 213 S CB 0.670 63.914 63.200 0.073 0.000 0.968 213 S HN 0.406 nan 8.310 nan 0.000 0.568 214 E N 2.177 122.422 120.200 0.075 0.000 2.384 214 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 214 E C -2.102 174.526 176.600 0.047 0.000 1.012 214 E CA -1.627 54.805 56.400 0.053 0.000 0.901 214 E CB -0.255 29.471 29.700 0.044 0.000 0.967 214 E HN 0.480 nan 8.360 nan 0.000 0.435 215 P HA 0.266 nan 4.420 nan 0.000 0.277 215 P C -0.657 176.658 177.300 0.025 0.000 1.271 215 P CA -0.533 62.569 63.100 0.003 0.000 0.795 215 P CB 0.772 32.437 31.700 -0.060 0.000 1.101 216 V N -0.225 119.715 119.914 0.042 0.000 2.808 216 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 216 V C -0.184 175.930 176.094 0.033 0.000 1.099 216 V CA -0.405 61.943 62.300 0.079 0.000 0.920 216 V CB 2.027 33.949 31.823 0.165 0.000 1.014 216 V HN 0.506 nan 8.190 nan 0.000 0.425 217 S N 3.159 118.863 115.700 0.007 0.000 2.578 217 S HA 0.926 5.396 4.470 -0.000 0.000 0.301 217 S C -1.169 173.464 174.600 0.056 0.000 1.091 217 S CA -0.476 57.688 58.200 -0.061 0.000 1.032 217 S CB 1.651 64.803 63.200 -0.081 0.000 1.064 217 S HN 0.545 nan 8.310 nan 0.000 0.508 218 L N 2.788 124.053 121.223 0.071 0.000 2.513 218 L HA 0.553 4.893 4.340 -0.000 0.000 0.261 218 L C -2.032 174.930 176.870 0.154 0.000 0.945 218 L CA -0.580 54.364 54.840 0.173 0.000 0.848 218 L CB 1.727 43.993 42.059 0.346 0.000 1.334 218 L HN 0.526 nan 8.230 nan 0.000 0.407 219 L N 1.664 122.951 121.223 0.108 0.000 2.325 219 L HA 0.932 5.272 4.340 -0.000 0.000 0.279 219 L C 0.579 177.523 176.870 0.123 0.000 1.054 219 L CA -0.271 54.615 54.840 0.076 0.000 0.804 219 L CB 1.010 43.084 42.059 0.025 0.000 1.200 219 L HN 0.697 nan 8.230 nan 0.000 0.436 220 T N 0.000 114.634 114.554 0.133 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.191 62.100 0.151 0.000 1.349 220 T CB 0.000 69.034 68.868 0.276 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658