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 3hmw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT TYWLGWVRQM PGKGLDWIGI DATA SEQUENCE MSPVDSDIRY SPSFQGQVTM SVDKSITTAY LQWNSLKASD TAMYYcARRR DATA SEQUENCE PGQGYFDFWG QGTLVTVSSS STKGPSVFPL APSXXXTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKRVEPK S 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.518 176.600 -0.136 0.000 1.382 1 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 2 V N 3.538 123.278 119.914 -0.290 0.000 2.493 2 V HA 0.018 4.138 4.120 0.000 0.000 0.292 2 V C -0.140 175.757 176.094 -0.328 0.000 1.016 2 V CA 1.154 63.196 62.300 -0.431 0.000 1.097 2 V CB 0.572 31.713 31.823 -1.137 0.000 0.947 2 V HN 0.169 nan 8.190 nan 0.000 0.479 3 Q N 5.092 124.816 119.800 -0.127 0.000 2.331 3 Q HA 0.620 4.960 4.340 0.000 0.000 0.272 3 Q C -1.332 174.668 176.000 -0.001 0.000 1.062 3 Q CA -0.733 55.035 55.803 -0.059 0.000 0.806 3 Q CB 2.930 31.648 28.738 -0.032 0.000 1.312 3 Q HN 0.603 nan 8.270 nan 0.000 0.431 4 L N 2.579 123.803 121.223 0.002 0.000 2.353 4 L HA 0.486 4.826 4.340 0.000 0.000 0.270 4 L C -0.894 175.978 176.870 0.003 0.000 1.003 4 L CA -0.809 54.031 54.840 -0.000 0.000 0.862 4 L CB 1.509 43.547 42.059 -0.036 0.000 1.221 4 L HN 0.294 nan 8.230 nan 0.000 0.430 5 V N 3.096 123.007 119.914 -0.006 0.000 2.370 5 V HA 0.344 4.464 4.120 0.000 0.000 0.279 5 V C 0.085 176.179 176.094 0.001 0.000 1.029 5 V CA -0.521 61.780 62.300 0.001 0.000 0.870 5 V CB 1.517 33.337 31.823 -0.006 0.000 0.984 5 V HN 0.705 nan 8.190 nan 0.000 0.451 6 Q N 2.087 121.901 119.800 0.022 0.000 2.248 6 Q HA 0.528 4.868 4.340 0.000 0.000 0.263 6 Q C 0.196 176.227 176.000 0.052 0.000 1.007 6 Q CA -0.609 55.223 55.803 0.048 0.000 0.877 6 Q CB 2.092 30.874 28.738 0.073 0.000 1.315 6 Q HN 0.879 nan 8.270 nan 0.000 0.454 7 S N -0.058 115.688 115.700 0.076 0.000 2.596 7 S HA 0.362 4.832 4.470 0.000 0.000 0.260 7 S C 0.538 175.166 174.600 0.048 0.000 1.336 7 S CA -0.485 57.752 58.200 0.061 0.000 0.993 7 S CB 0.483 63.733 63.200 0.083 0.000 0.923 7 S HN 0.702 nan 8.310 nan 0.000 0.567 8 G N -0.365 108.451 108.800 0.026 0.000 2.634 8 G HA2 0.511 4.471 3.960 0.000 0.000 0.255 8 G HA3 0.511 4.471 3.960 0.000 0.000 0.255 8 G C 0.184 175.085 174.900 0.002 0.000 1.205 8 G CA -0.541 44.563 45.100 0.005 0.000 0.884 8 G HN 1.256 nan 8.290 nan 0.000 0.549 9 A N 0.515 123.323 122.820 -0.019 0.000 2.546 9 A HA 0.366 4.686 4.320 0.000 0.000 0.243 9 A C 0.452 178.012 177.584 -0.039 0.000 1.063 9 A CA 0.293 52.313 52.037 -0.029 0.000 0.757 9 A CB 0.114 19.083 19.000 -0.052 0.000 0.991 9 A HN 0.556 nan 8.150 nan 0.000 0.503 10 E N 1.131 121.309 120.200 -0.037 0.000 2.179 10 E HA 0.458 4.808 4.350 0.000 0.000 0.275 10 E C -0.790 175.772 176.600 -0.063 0.000 0.945 10 E CA -0.578 55.793 56.400 -0.049 0.000 0.792 10 E CB 1.884 31.552 29.700 -0.053 0.000 1.125 10 E HN 0.568 nan 8.360 nan 0.000 0.397 11 V N 0.317 120.198 119.914 -0.055 0.000 2.350 11 V HA 0.595 4.715 4.120 0.000 0.000 0.285 11 V C -0.342 175.737 176.094 -0.026 0.000 1.014 11 V CA -0.853 61.422 62.300 -0.043 0.000 0.831 11 V CB 1.274 33.076 31.823 -0.034 0.000 1.000 11 V HN 0.392 nan 8.190 nan 0.000 0.433 12 K N 3.281 123.662 120.400 -0.031 0.000 2.435 12 K HA 0.604 4.924 4.320 0.000 0.000 0.251 12 K C -0.927 175.668 176.600 -0.008 0.000 0.954 12 K CA -0.747 55.522 56.287 -0.029 0.000 0.820 12 K CB 3.216 35.673 32.500 -0.071 0.000 1.292 12 K HN 0.733 nan 8.250 nan 0.000 0.436 13 K N 1.783 122.184 120.400 0.001 0.000 2.118 13 K HA 0.362 4.682 4.320 0.000 0.000 0.267 13 K C -2.426 174.169 176.600 -0.007 0.000 0.991 13 K CA -1.876 54.417 56.287 0.011 0.000 0.916 13 K CB 0.423 32.933 32.500 0.018 0.000 1.041 13 K HN 0.178 nan 8.250 nan 0.000 0.455 14 P HA -0.094 nan 4.420 nan 0.000 0.264 14 P C 0.686 177.983 177.300 -0.006 0.000 1.183 14 P CA 0.946 64.040 63.100 -0.009 0.000 0.763 14 P CB 0.477 32.178 31.700 0.001 0.000 0.807 15 G N 1.419 110.215 108.800 -0.006 0.000 2.258 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.233 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.233 15 G C 0.162 175.063 174.900 0.001 0.000 1.006 15 G CA -0.305 44.795 45.100 0.001 0.000 0.620 15 G HN 0.551 nan 8.290 nan 0.000 0.511 16 E N 1.199 121.394 120.200 -0.008 0.000 2.392 16 E HA 0.482 4.832 4.350 0.000 0.000 0.256 16 E C 0.668 177.267 176.600 -0.001 0.000 1.145 16 E CA 0.399 56.794 56.400 -0.007 0.000 0.929 16 E CB 0.845 30.535 29.700 -0.016 0.000 0.998 16 E HN 0.551 nan 8.360 nan 0.000 0.442 17 S N 1.064 116.770 115.700 0.011 0.000 2.651 17 S HA 0.666 5.136 4.470 0.000 0.000 0.291 17 S C -0.724 173.899 174.600 0.039 0.000 1.141 17 S CA -0.926 57.299 58.200 0.041 0.000 1.027 17 S CB 1.346 64.567 63.200 0.035 0.000 1.043 17 S HN 0.322 nan 8.310 nan 0.000 0.530 18 L N 0.468 121.756 121.223 0.108 0.000 2.472 18 L HA 0.696 5.036 4.340 0.000 0.000 0.260 18 L C -1.268 175.724 176.870 0.203 0.000 0.963 18 L CA -0.413 54.495 54.840 0.114 0.000 0.829 18 L CB 2.094 44.153 42.059 -0.000 0.000 1.348 18 L HN 0.973 nan 8.230 nan 0.000 0.408 19 K N 5.959 126.431 120.400 0.121 0.000 2.613 19 K HA 0.623 4.943 4.320 0.000 0.000 0.248 19 K C -1.382 175.296 176.600 0.130 0.000 0.959 19 K CA -0.568 55.777 56.287 0.096 0.000 0.855 19 K CB 1.010 33.519 32.500 0.014 0.000 1.143 19 K HN 0.717 nan 8.250 nan 0.000 0.437 20 I N 0.512 121.167 120.570 0.141 0.000 2.607 20 I HA 0.599 4.769 4.170 0.000 0.000 0.305 20 I C -0.228 176.028 176.117 0.231 0.000 0.995 20 I CA -0.667 60.731 61.300 0.162 0.000 1.148 20 I CB 2.012 40.104 38.000 0.154 0.000 1.323 20 I HN 0.538 nan 8.210 nan 0.000 0.461 21 S N 3.740 119.585 115.700 0.242 0.000 2.638 21 S HA 0.731 5.201 4.470 0.000 0.000 0.302 21 S C -0.827 173.863 174.600 0.149 0.000 1.096 21 S CA -0.747 57.537 58.200 0.141 0.000 0.953 21 S CB 1.779 65.007 63.200 0.046 0.000 1.107 21 S HN 0.988 nan 8.310 nan 0.000 0.503 22 c N 1.848 120.445 118.600 -0.005 0.000 2.599 22 c HA 0.756 5.326 4.570 0.000 0.000 0.354 22 c C -1.016 173.015 174.090 -0.100 0.000 1.092 22 c CA -0.511 55.789 56.329 -0.049 0.000 1.280 22 c CB 0.282 42.690 42.510 -0.171 0.000 1.829 22 c HN 1.101 nan 8.230 nan 0.000 0.454 23 K N 4.271 124.625 120.400 -0.077 0.000 2.281 23 K HA 0.658 4.978 4.320 0.000 0.000 0.272 23 K C 0.248 176.824 176.600 -0.040 0.000 1.048 23 K CA 0.086 56.317 56.287 -0.094 0.000 0.898 23 K CB 0.942 33.384 32.500 -0.095 0.000 1.128 23 K HN 0.934 nan 8.250 nan 0.000 0.460 24 G N 2.205 111.004 108.800 -0.001 0.000 2.377 24 G HA2 0.503 4.463 3.960 0.000 0.000 0.299 24 G HA3 0.503 4.463 3.960 0.000 0.000 0.299 24 G C -1.002 173.852 174.900 -0.077 0.000 1.150 24 G CA -0.369 44.794 45.100 0.105 0.000 0.847 24 G HN 0.804 nan 8.290 nan 0.000 0.501 25 S N -0.501 115.176 115.700 -0.038 0.000 2.567 25 S HA 0.659 5.129 4.470 0.000 0.000 0.270 25 S C 0.355 174.941 174.600 -0.023 0.000 1.152 25 S CA 0.226 58.356 58.200 -0.117 0.000 0.835 25 S CB 1.420 64.568 63.200 -0.088 0.000 1.115 25 S HN 2.454 nan 8.310 nan 0.000 0.459 26 G N 0.240 109.006 108.800 -0.057 0.000 2.141 26 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 26 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 26 G C -0.314 174.631 174.900 0.075 0.000 0.982 26 G CA 0.921 46.017 45.100 -0.006 0.000 0.662 26 G HN 2.228 nan 8.290 nan 0.000 0.527 27 Y N -2.619 117.622 120.300 -0.098 0.000 2.713 27 Y HA 0.737 5.287 4.550 0.000 0.000 0.335 27 Y C -0.118 175.791 175.900 0.015 0.000 1.222 27 Y CA -0.827 57.218 58.100 -0.091 0.000 1.061 27 Y CB 0.616 38.913 38.460 -0.271 0.000 1.314 27 Y HN 0.518 nan 8.280 nan 0.000 0.453 28 S N 2.414 118.200 115.700 0.142 0.000 2.437 28 S HA 0.077 4.547 4.470 0.000 0.000 0.304 28 S C 0.713 175.375 174.600 0.104 0.000 1.167 28 S CA -0.301 57.965 58.200 0.111 0.000 1.106 28 S CB -0.848 62.480 63.200 0.213 0.000 1.099 28 S HN 0.683 nan 8.310 nan 0.000 0.524 29 F N 4.603 124.368 119.950 -0.307 0.000 2.120 29 F HA -0.206 4.321 4.527 0.000 0.000 0.300 29 F C 2.511 178.349 175.800 0.063 0.000 1.095 29 F CA 2.296 60.136 58.000 -0.266 0.000 1.249 29 F CB -0.458 38.385 39.000 -0.263 0.000 0.995 29 F HN 0.704 nan 8.300 nan 0.000 0.480 30 T N -3.771 110.831 114.554 0.080 0.000 3.035 30 T HA -0.083 4.267 4.350 0.000 0.000 0.268 30 T C 1.570 176.287 174.700 0.028 0.000 1.109 30 T CA 1.333 63.435 62.100 0.004 0.000 1.119 30 T CB -0.754 68.157 68.868 0.072 0.000 0.900 30 T HN 0.246 nan 8.240 nan 0.000 0.503 31 T N 0.324 114.964 114.554 0.143 0.000 3.067 31 T HA 0.168 4.518 4.350 0.000 0.000 0.261 31 T C -0.303 174.377 174.700 -0.033 0.000 1.110 31 T CA 0.447 62.592 62.100 0.076 0.000 1.113 31 T CB -0.245 68.679 68.868 0.093 0.000 0.917 31 T HN 0.465 nan 8.240 nan 0.000 0.499 32 Y N -0.893 119.468 120.300 0.102 0.000 2.429 32 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 32 Y C -0.545 175.417 175.900 0.105 0.000 1.004 32 Y CA -2.379 55.790 58.100 0.115 0.000 1.075 32 Y CB 0.838 39.321 38.460 0.039 0.000 1.214 32 Y HN 0.065 nan 8.280 nan 0.000 0.455 33 W N 3.446 124.751 121.300 0.009 0.000 2.251 33 W HA 0.600 5.260 4.660 0.000 0.000 0.329 33 W C -0.816 175.687 176.519 -0.027 0.000 1.234 33 W CA -0.648 56.677 57.345 -0.034 0.000 1.228 33 W CB 0.472 29.919 29.460 -0.023 0.000 1.135 33 W HN 0.242 nan 8.180 nan 0.000 0.576 34 L N 2.334 123.605 121.223 0.080 0.000 2.346 34 L HA 0.867 5.207 4.340 0.000 0.000 0.274 34 L C 0.603 177.468 176.870 -0.009 0.000 1.007 34 L CA -0.728 54.092 54.840 -0.034 0.000 0.818 34 L CB 1.573 43.544 42.059 -0.148 0.000 1.284 34 L HN 0.535 nan 8.230 nan 0.000 0.424 35 G N 0.572 109.277 108.800 -0.159 0.000 2.730 35 G HA2 0.666 4.626 3.960 0.000 0.000 0.289 35 G HA3 0.666 4.626 3.960 0.000 0.000 0.289 35 G C -2.458 172.080 174.900 -0.605 0.000 1.341 35 G CA -0.426 44.587 45.100 -0.145 0.000 0.932 35 G HN 0.463 nan 8.290 nan 0.000 0.481 36 W N -0.790 120.289 121.300 -0.369 0.000 2.936 36 W HA 0.611 5.271 4.660 -0.000 0.000 0.338 36 W C -0.814 175.550 176.519 -0.258 0.000 1.121 36 W CA -0.654 56.516 57.345 -0.291 0.000 1.209 36 W CB 2.654 31.991 29.460 -0.205 0.000 1.420 36 W HN 0.315 nan 8.180 nan 0.000 0.516 37 V N 2.782 122.805 119.914 0.181 0.000 2.623 37 V HA 0.496 4.616 4.120 0.000 0.000 0.304 37 V C -0.236 176.061 176.094 0.337 0.000 1.054 37 V CA -1.263 61.186 62.300 0.248 0.000 0.882 37 V CB 1.454 33.502 31.823 0.374 0.000 1.002 37 V HN 0.550 nan 8.190 nan 0.000 0.424 38 R N 3.460 124.081 120.500 0.202 0.000 2.457 38 R HA 0.695 5.036 4.340 0.000 0.000 0.284 38 R C -0.492 175.857 176.300 0.082 0.000 1.024 38 R CA -0.426 55.665 56.100 -0.015 0.000 1.025 38 R CB 1.387 31.697 30.300 0.017 0.000 1.063 38 R HN 0.744 nan 8.270 nan 0.000 0.493 39 Q N 4.403 124.187 119.800 -0.027 0.000 2.589 39 Q HA 0.232 4.572 4.340 0.000 0.000 0.245 39 Q C -1.173 174.829 176.000 0.004 0.000 0.931 39 Q CA -0.431 55.419 55.803 0.079 0.000 0.730 39 Q CB 1.221 30.086 28.738 0.213 0.000 1.315 39 Q HN 0.739 nan 8.270 nan 0.000 0.469 40 M N 4.636 124.250 119.600 0.024 0.000 2.252 40 M HA 0.182 4.662 4.480 0.000 0.000 0.333 40 M C -1.944 174.380 176.300 0.039 0.000 1.111 40 M CA -1.145 54.170 55.300 0.025 0.000 1.140 40 M CB 0.297 32.931 32.600 0.058 0.000 1.538 40 M HN 0.387 nan 8.290 nan 0.000 0.448 41 P HA -0.081 nan 4.420 nan 0.000 0.258 41 P C 0.747 178.076 177.300 0.048 0.000 1.172 41 P CA 1.113 64.237 63.100 0.039 0.000 0.762 41 P CB 0.201 31.924 31.700 0.040 0.000 0.764 42 G N 2.794 111.623 108.800 0.049 0.000 2.234 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 42 G C 0.321 175.250 174.900 0.049 0.000 0.987 42 G CA 0.277 45.406 45.100 0.048 0.000 0.625 42 G HN 0.568 nan 8.290 nan 0.000 0.532 43 K N 0.282 120.716 120.400 0.056 0.000 2.526 43 K HA 0.612 4.932 4.320 0.000 0.000 0.256 43 K C 1.322 177.963 176.600 0.068 0.000 1.035 43 K CA -0.411 55.912 56.287 0.061 0.000 1.011 43 K CB 0.661 33.202 32.500 0.069 0.000 1.343 43 K HN 0.215 nan 8.250 nan 0.000 0.510 44 G N 0.262 109.109 108.800 0.078 0.000 2.582 44 G HA2 0.386 4.346 3.960 0.000 0.000 0.232 44 G HA3 0.386 4.346 3.960 0.000 0.000 0.232 44 G C -0.573 174.395 174.900 0.113 0.000 1.458 44 G CA -0.725 44.424 45.100 0.082 0.000 1.062 44 G HN 0.285 nan 8.290 nan 0.000 0.566 45 L N 0.589 121.892 121.223 0.133 0.000 2.307 45 L HA 0.398 4.738 4.340 0.000 0.000 0.284 45 L C -1.113 175.907 176.870 0.251 0.000 1.023 45 L CA -0.752 54.202 54.840 0.189 0.000 0.810 45 L CB 1.904 44.072 42.059 0.183 0.000 1.231 45 L HN 0.325 nan 8.230 nan 0.000 0.423 46 D N 2.202 122.780 120.400 0.296 0.000 2.481 46 D HA 0.102 4.742 4.640 0.000 0.000 0.246 46 D C -0.936 175.590 176.300 0.377 0.000 1.109 46 D CA -0.373 53.846 54.000 0.366 0.000 0.845 46 D CB 1.855 42.914 40.800 0.431 0.000 1.160 46 D HN 0.346 nan 8.370 nan 0.000 0.534 47 W N 3.818 125.260 121.300 0.236 0.000 2.565 47 W HA 0.121 4.781 4.660 0.000 0.000 0.325 47 W C 0.787 177.356 176.519 0.083 0.000 1.408 47 W CA -0.124 57.345 57.345 0.206 0.000 1.350 47 W CB 0.196 29.784 29.460 0.213 0.000 1.426 47 W HN 0.460 nan 8.180 nan 0.000 0.538 48 I N 4.599 124.909 120.570 -0.433 0.000 2.339 48 I HA 0.195 4.365 4.170 0.000 0.000 0.245 48 I C 1.586 177.332 176.117 -0.618 0.000 1.096 48 I CA 1.178 61.990 61.300 -0.814 0.000 1.408 48 I CB -0.583 36.933 38.000 -0.807 0.000 1.092 48 I HN 0.537 nan 8.210 nan 0.000 0.423 49 G N 0.245 108.423 108.800 -1.037 0.000 2.323 49 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 49 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 49 G C -1.888 172.513 174.900 -0.832 0.000 1.278 49 G CA -0.481 43.909 45.100 -1.184 0.000 0.860 49 G HN -0.001 nan 8.290 nan 0.000 0.504 50 I N 0.293 120.650 120.570 -0.354 0.000 2.841 50 I HA 0.768 4.938 4.170 0.000 0.000 0.298 50 I C -0.806 175.376 176.117 0.108 0.000 1.304 50 I CA -1.158 60.191 61.300 0.081 0.000 1.019 50 I CB 2.248 40.514 38.000 0.445 0.000 1.282 50 I HN 1.007 nan 8.210 nan 0.000 0.432 51 M N 4.737 124.362 119.600 0.041 0.000 2.520 51 M HA 0.506 4.986 4.480 0.000 0.000 0.283 51 M C -1.604 174.132 176.300 -0.940 0.000 1.237 51 M CA -0.418 54.655 55.300 -0.378 0.000 0.885 51 M CB 2.160 34.597 32.600 -0.271 0.000 1.727 51 M HN 0.475 nan 8.290 nan 0.000 0.468 52 S N 1.710 116.466 115.700 -1.573 0.000 2.565 52 S HA 0.563 5.033 4.470 0.000 0.000 0.274 52 S C -2.145 172.050 174.600 -0.675 0.000 1.309 52 S CA -1.198 56.064 58.200 -1.565 0.000 1.043 52 S CB 0.884 63.288 63.200 -1.327 0.000 0.939 52 S HN 0.687 nan 8.310 nan 0.000 0.504 53 P HA 0.056 nan 4.420 nan 0.000 0.222 53 P C 1.470 178.694 177.300 -0.126 0.000 1.157 53 P CA 0.123 63.058 63.100 -0.275 0.000 0.816 53 P CB 0.030 31.437 31.700 -0.488 0.000 0.813 54 V N 0.121 119.943 119.914 -0.154 0.000 2.379 54 V HA -0.059 4.061 4.120 0.000 0.000 0.245 54 V C 0.989 177.051 176.094 -0.054 0.000 1.044 54 V CA 2.323 64.587 62.300 -0.061 0.000 1.036 54 V CB -0.452 31.348 31.823 -0.038 0.000 0.664 54 V HN 0.176 nan 8.190 nan 0.000 0.453 55 D N -2.584 117.758 120.400 -0.096 0.000 2.961 55 D HA 0.181 4.821 4.640 0.000 0.000 0.257 55 D C 1.309 177.555 176.300 -0.090 0.000 1.211 55 D CA 0.554 54.515 54.000 -0.064 0.000 1.066 55 D CB 0.625 41.406 40.800 -0.032 0.000 1.291 55 D HN 0.144 nan 8.370 nan 0.000 0.629 56 S N -1.135 114.531 115.700 -0.056 0.000 2.387 56 S HA -0.064 4.406 4.470 0.000 0.000 0.226 56 S C 0.147 174.700 174.600 -0.079 0.000 1.026 56 S CA 0.334 58.505 58.200 -0.048 0.000 0.972 56 S CB -0.879 62.315 63.200 -0.011 0.000 0.814 56 S HN 0.446 nan 8.310 nan 0.000 0.477 57 D N 2.193 122.547 120.400 -0.077 0.000 2.982 57 D HA 0.122 4.762 4.640 0.000 0.000 0.222 57 D C -0.235 175.970 176.300 -0.159 0.000 1.124 57 D CA 1.091 55.060 54.000 -0.052 0.000 0.810 57 D CB -0.090 40.735 40.800 0.043 0.000 1.152 57 D HN 0.434 nan 8.370 nan 0.000 0.538 58 I N 2.238 122.774 120.570 -0.056 0.000 2.865 58 I HA 0.355 4.525 4.170 0.000 0.000 0.302 58 I C 0.043 176.123 176.117 -0.061 0.000 1.140 58 I CA -0.904 60.307 61.300 -0.148 0.000 1.021 58 I CB 2.406 40.251 38.000 -0.258 0.000 1.233 58 I HN -0.047 nan 8.210 nan 0.000 0.427 59 R N 4.541 124.962 120.500 -0.132 0.000 2.625 59 R HA 0.370 4.710 4.340 0.000 0.000 0.286 59 R C -1.702 174.556 176.300 -0.071 0.000 1.406 59 R CA -0.623 55.504 56.100 0.044 0.000 1.052 59 R CB 1.454 31.926 30.300 0.287 0.000 1.203 59 R HN 0.451 nan 8.270 nan 0.000 0.502 60 Y N 0.241 120.628 120.300 0.144 0.000 2.354 60 Y HA 0.221 4.771 4.550 0.000 0.000 0.322 60 Y C 1.566 177.632 175.900 0.278 0.000 1.253 60 Y CA -0.114 58.052 58.100 0.110 0.000 1.272 60 Y CB 0.964 39.483 38.460 0.099 0.000 1.255 60 Y HN 0.456 nan 8.280 nan 0.000 0.500 61 S N 1.991 117.995 115.700 0.506 0.000 2.634 61 S HA 0.213 4.684 4.470 0.000 0.000 0.261 61 S C -1.851 172.999 174.600 0.416 0.000 1.271 61 S CA -0.999 57.535 58.200 0.555 0.000 0.985 61 S CB 1.027 64.630 63.200 0.671 0.000 0.968 61 S HN 0.536 nan 8.310 nan 0.000 0.568 62 P HA -0.079 nan 4.420 nan 0.000 0.215 62 P C 1.746 179.131 177.300 0.142 0.000 1.157 62 P CA 1.547 64.765 63.100 0.198 0.000 0.859 62 P CB -0.336 31.456 31.700 0.152 0.000 0.786 63 S N -1.302 114.474 115.700 0.128 0.000 2.419 63 S HA -0.117 4.353 4.470 0.000 0.000 0.235 63 S C 1.497 175.935 174.600 -0.270 0.000 1.019 63 S CA 1.056 59.196 58.200 -0.101 0.000 0.982 63 S CB -0.910 62.168 63.200 -0.204 0.000 0.789 63 S HN 0.023 nan 8.310 nan 0.000 0.490 64 F N 0.483 120.491 119.950 0.098 0.000 2.720 64 F HA 0.442 4.969 4.527 0.000 0.000 0.301 64 F C 0.886 176.619 175.800 -0.112 0.000 1.103 64 F CA -0.547 57.473 58.000 0.034 0.000 1.291 64 F CB -0.119 38.936 39.000 0.092 0.000 1.086 64 F HN 0.116 nan 8.300 nan 0.000 0.592 65 Q N 1.191 121.038 119.800 0.077 0.000 2.275 65 Q HA 0.295 4.635 4.340 0.000 0.000 0.293 65 Q C 1.127 177.016 176.000 -0.185 0.000 1.129 65 Q CA 1.114 56.854 55.803 -0.106 0.000 0.971 65 Q CB 0.004 28.769 28.738 0.045 0.000 1.098 65 Q HN 0.531 nan 8.270 nan 0.000 0.386 66 G N 3.619 112.201 108.800 -0.363 0.000 2.153 66 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 66 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 66 G C 0.411 175.210 174.900 -0.169 0.000 0.994 66 G CA 0.488 45.444 45.100 -0.239 0.000 0.698 66 G HN 0.606 nan 8.290 nan 0.000 0.521 67 Q N -1.329 118.367 119.800 -0.173 0.000 2.431 67 Q HA 0.365 4.706 4.340 0.000 0.000 0.244 67 Q C 1.373 177.288 176.000 -0.142 0.000 0.880 67 Q CA 1.451 57.206 55.803 -0.080 0.000 0.954 67 Q CB 0.654 29.378 28.738 -0.023 0.000 1.105 67 Q HN 1.122 nan 8.270 nan 0.000 0.558 68 V N -2.253 117.496 119.914 -0.275 0.000 3.158 68 V HA 0.842 4.962 4.120 0.000 0.000 0.311 68 V C -0.437 175.410 176.094 -0.412 0.000 1.181 68 V CA -0.858 61.141 62.300 -0.502 0.000 1.054 68 V CB 1.965 33.383 31.823 -0.675 0.000 1.085 68 V HN -0.113 nan 8.190 nan 0.000 0.446 69 T N 2.338 116.652 114.554 -0.401 0.000 2.949 69 T HA 0.603 4.953 4.350 0.000 0.000 0.300 69 T C -0.509 174.085 174.700 -0.177 0.000 0.988 69 T CA -0.276 61.712 62.100 -0.188 0.000 0.993 69 T CB 1.137 69.909 68.868 -0.161 0.000 0.984 69 T HN 0.660 nan 8.240 nan 0.000 0.442 70 M N 2.913 122.512 119.600 -0.001 0.000 2.314 70 M HA 0.650 5.130 4.480 0.000 0.000 0.342 70 M C 0.364 176.668 176.300 0.007 0.000 1.171 70 M CA -0.368 54.890 55.300 -0.069 0.000 1.098 70 M CB 1.464 34.021 32.600 -0.071 0.000 1.559 70 M HN 0.777 nan 8.290 nan 0.000 0.459 71 S N 1.184 116.930 115.700 0.076 0.000 2.672 71 S HA 0.827 5.297 4.470 0.000 0.000 0.271 71 S C -1.447 173.303 174.600 0.250 0.000 1.171 71 S CA -0.929 57.341 58.200 0.118 0.000 0.817 71 S CB 1.924 65.169 63.200 0.075 0.000 1.150 71 S HN 0.606 nan 8.310 nan 0.000 0.478 72 V N 0.394 120.453 119.914 0.243 0.000 3.087 72 V HA 0.664 4.784 4.120 0.000 0.000 0.306 72 V C -2.000 174.266 176.094 0.287 0.000 1.187 72 V CA -0.490 61.987 62.300 0.295 0.000 0.999 72 V CB 2.203 34.165 31.823 0.232 0.000 1.049 72 V HN 1.083 nan 8.190 nan 0.000 0.431 73 D N 3.654 124.221 120.400 0.278 0.000 2.438 73 D HA 0.356 4.997 4.640 0.000 0.000 0.257 73 D C 0.822 177.118 176.300 -0.006 0.000 1.148 73 D CA -0.360 53.737 54.000 0.162 0.000 0.902 73 D CB 1.435 42.379 40.800 0.241 0.000 1.062 73 D HN 0.563 nan 8.370 nan 0.000 0.518 74 K N 0.402 120.830 120.400 0.047 0.000 2.160 74 K HA -0.161 4.159 4.320 0.000 0.000 0.206 74 K C 1.872 178.389 176.600 -0.138 0.000 1.047 74 K CA 1.457 57.747 56.287 0.004 0.000 0.930 74 K CB 0.102 32.666 32.500 0.107 0.000 0.720 74 K HN 0.349 nan 8.250 nan 0.000 0.450 75 S N 1.309 116.957 115.700 -0.087 0.000 2.428 75 S HA -0.083 4.387 4.470 0.000 0.000 0.230 75 S C 1.680 176.199 174.600 -0.135 0.000 1.014 75 S CA 0.860 59.008 58.200 -0.087 0.000 0.957 75 S CB -0.455 62.718 63.200 -0.045 0.000 0.784 75 S HN 0.474 nan 8.310 nan 0.000 0.499 76 I N -0.647 119.818 120.570 -0.174 0.000 3.856 76 I HA 0.354 4.524 4.170 0.000 0.000 0.330 76 I C 0.373 176.265 176.117 -0.375 0.000 1.546 76 I CA 0.159 61.339 61.300 -0.201 0.000 1.132 76 I CB -0.679 37.257 38.000 -0.106 0.000 1.157 76 I HN 0.243 nan 8.210 nan 0.000 0.440 77 T N -0.939 113.226 114.554 -0.649 0.000 3.622 77 T HA -0.205 4.145 4.350 0.000 0.000 0.380 77 T C 0.170 174.228 174.700 -1.070 0.000 0.764 77 T CA 1.220 62.460 62.100 -1.432 0.000 1.908 77 T CB -2.939 65.305 68.868 -1.041 0.000 1.771 77 T HN 0.625 nan 8.240 nan 0.000 0.706 78 T N 1.097 115.272 114.554 -0.631 0.000 2.863 78 T HA 0.781 5.131 4.350 0.000 0.000 0.285 78 T C 0.219 174.759 174.700 -0.267 0.000 1.009 78 T CA -0.134 61.741 62.100 -0.375 0.000 0.989 78 T CB 1.901 70.530 68.868 -0.398 0.000 1.004 78 T HN 0.896 nan 8.240 nan 0.000 0.455 79 A N 2.161 124.851 122.820 -0.216 0.000 2.322 79 A HA 0.913 5.233 4.320 0.000 0.000 0.327 79 A C -1.696 175.744 177.584 -0.240 0.000 1.134 79 A CA -0.657 51.345 52.037 -0.058 0.000 0.831 79 A CB 0.865 19.969 19.000 0.173 0.000 1.288 79 A HN 0.805 nan 8.150 nan 0.000 0.472 80 Y N -0.824 119.653 120.300 0.295 0.000 2.576 80 Y HA 0.670 5.220 4.550 0.000 0.000 0.346 80 Y C -0.609 175.121 175.900 -0.284 0.000 1.018 80 Y CA -0.883 57.279 58.100 0.103 0.000 1.050 80 Y CB 2.121 40.577 38.460 -0.006 0.000 1.280 80 Y HN 0.597 nan 8.280 nan 0.000 0.474 81 L N 2.168 123.061 121.223 -0.549 0.000 2.386 81 L HA 0.620 4.960 4.340 0.000 0.000 0.271 81 L C -1.287 175.171 176.870 -0.687 0.000 0.993 81 L CA -0.593 53.624 54.840 -1.040 0.000 0.819 81 L CB 2.166 43.074 42.059 -1.918 0.000 1.294 81 L HN 0.782 nan 8.230 nan 0.000 0.414 82 Q N 4.201 123.525 119.800 -0.793 0.000 2.284 82 Q HA 0.386 4.726 4.340 0.000 0.000 0.269 82 Q C -2.058 173.633 176.000 -0.516 0.000 1.026 82 Q CA -0.562 54.984 55.803 -0.427 0.000 0.831 82 Q CB 1.711 30.312 28.738 -0.229 0.000 1.322 82 Q HN 0.682 nan 8.270 nan 0.000 0.419 83 W N 2.908 124.119 121.300 -0.148 0.000 2.627 83 W HA 0.357 5.017 4.660 0.000 0.000 0.339 83 W C 0.577 177.047 176.519 -0.081 0.000 1.058 83 W CA -0.671 56.610 57.345 -0.106 0.000 1.223 83 W CB 1.459 30.860 29.460 -0.098 0.000 1.389 83 W HN 0.722 nan 8.180 nan 0.000 0.541 84 N N 0.576 119.360 118.700 0.141 0.000 2.402 84 N HA -0.053 4.687 4.740 0.000 0.000 0.174 84 N C -0.189 175.367 175.510 0.077 0.000 1.027 84 N CA 0.728 53.821 53.050 0.071 0.000 0.891 84 N CB 0.677 39.178 38.487 0.023 0.000 1.016 84 N HN 0.118 nan 8.380 nan 0.000 0.439 85 S N 0.418 116.182 115.700 0.106 0.000 2.737 85 S HA 0.418 4.888 4.470 0.000 0.000 0.269 85 S C -0.800 173.840 174.600 0.067 0.000 1.150 85 S CA -0.574 57.666 58.200 0.066 0.000 1.077 85 S CB 0.037 63.262 63.200 0.042 0.000 1.075 85 S HN 0.042 nan 8.310 nan 0.000 0.476 86 L N 4.527 125.752 121.223 0.003 0.000 2.439 86 L HA 0.430 4.770 4.340 0.000 0.000 0.269 86 L C 0.489 177.332 176.870 -0.045 0.000 1.179 86 L CA -0.011 54.775 54.840 -0.090 0.000 0.828 86 L CB 0.522 42.466 42.059 -0.193 0.000 1.106 86 L HN 0.483 nan 8.230 nan 0.000 0.467 87 K N 1.196 121.569 120.400 -0.045 0.000 2.295 87 K HA 0.516 4.836 4.320 0.000 0.000 0.239 87 K C 0.538 177.126 176.600 -0.021 0.000 0.991 87 K CA -0.653 55.626 56.287 -0.013 0.000 0.845 87 K CB 1.630 34.139 32.500 0.015 0.000 1.197 87 K HN 0.574 nan 8.250 nan 0.000 0.441 88 A N 0.682 123.504 122.820 0.003 0.000 2.070 88 A HA -0.144 4.176 4.320 0.000 0.000 0.220 88 A C 1.933 179.532 177.584 0.026 0.000 1.159 88 A CA 1.973 54.019 52.037 0.016 0.000 0.656 88 A CB -0.701 18.318 19.000 0.031 0.000 0.800 88 A HN 0.732 nan 8.150 nan 0.000 0.453 89 S N -0.368 115.350 115.700 0.030 0.000 2.515 89 S HA -0.088 4.382 4.470 0.000 0.000 0.231 89 S C 0.972 175.615 174.600 0.071 0.000 0.987 89 S CA 1.013 59.242 58.200 0.048 0.000 0.936 89 S CB -0.237 62.990 63.200 0.046 0.000 0.766 89 S HN 0.504 nan 8.310 nan 0.000 0.528 90 D N 2.387 122.815 120.400 0.045 0.000 2.289 90 D HA 0.013 4.653 4.640 0.000 0.000 0.207 90 D C 1.019 177.380 176.300 0.102 0.000 0.966 90 D CA 0.961 55.005 54.000 0.073 0.000 0.868 90 D CB -0.473 40.239 40.800 -0.148 0.000 0.943 90 D HN 0.651 nan 8.370 nan 0.000 0.514 91 T N -0.324 114.253 114.554 0.039 0.000 2.871 91 T HA 0.383 4.733 4.350 0.000 0.000 0.296 91 T C 0.010 174.750 174.700 0.066 0.000 0.998 91 T CA -0.073 62.054 62.100 0.045 0.000 1.162 91 T CB 0.726 69.609 68.868 0.025 0.000 0.947 91 T HN 0.155 nan 8.240 nan 0.000 0.536 92 A N 3.695 126.552 122.820 0.062 0.000 2.441 92 A HA 0.558 4.878 4.320 0.000 0.000 0.295 92 A C -0.764 176.739 177.584 -0.135 0.000 0.992 92 A CA -0.951 51.040 52.037 -0.077 0.000 0.603 92 A CB 0.625 19.505 19.000 -0.200 0.000 1.385 92 A HN 1.077 nan 8.150 nan 0.000 0.470 93 M N 0.691 120.174 119.600 -0.195 0.000 2.211 93 M HA 0.668 5.148 4.480 0.000 0.000 0.356 93 M C -1.707 174.378 176.300 -0.358 0.000 1.216 93 M CA 0.318 55.495 55.300 -0.206 0.000 1.134 93 M CB -0.059 32.421 32.600 -0.199 0.000 1.564 93 M HN 0.464 nan 8.290 nan 0.000 0.463 94 Y N 4.818 125.067 120.300 -0.084 0.000 2.326 94 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 94 Y C -1.431 174.494 175.900 0.043 0.000 0.962 94 Y CA -0.441 57.730 58.100 0.118 0.000 1.167 94 Y CB 0.932 39.575 38.460 0.305 0.000 1.148 94 Y HN 0.560 nan 8.280 nan 0.000 0.463 95 Y N 2.146 122.661 120.300 0.358 0.000 2.342 95 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 95 Y C 0.490 176.319 175.900 -0.120 0.000 1.067 95 Y CA -1.250 56.960 58.100 0.184 0.000 1.128 95 Y CB 1.052 39.690 38.460 0.295 0.000 1.200 95 Y HN 0.685 nan 8.280 nan 0.000 0.464 96 c N 1.174 119.531 118.600 -0.405 0.000 2.366 96 c HA 1.006 5.576 4.570 0.000 0.000 0.345 96 c C -0.058 173.552 174.090 -0.800 0.000 1.209 96 c CA -0.624 55.035 56.329 -1.117 0.000 2.050 96 c CB 0.003 41.540 42.510 -1.622 0.000 2.359 96 c HN 1.025 nan 8.230 nan 0.000 0.527 97 A N 3.266 125.442 122.820 -1.072 0.000 2.572 97 A HA 0.815 5.135 4.320 0.000 0.000 0.295 97 A C -0.789 176.384 177.584 -0.685 0.000 1.072 97 A CA -0.692 50.658 52.037 -1.144 0.000 0.691 97 A CB 1.177 18.796 19.000 -2.302 0.000 1.291 97 A HN 1.036 nan 8.150 nan 0.000 0.404 98 R N 1.076 121.370 120.500 -0.344 0.000 2.349 98 R HA 0.379 4.719 4.340 0.000 0.000 0.299 98 R C -0.056 176.311 176.300 0.110 0.000 1.027 98 R CA -0.572 55.474 56.100 -0.090 0.000 0.958 98 R CB 0.771 30.947 30.300 -0.207 0.000 1.047 98 R HN 0.783 nan 8.270 nan 0.000 0.468 99 R N 4.261 124.860 120.500 0.165 0.000 2.265 99 R HA 0.128 4.468 4.340 0.000 0.000 0.314 99 R C -0.603 175.669 176.300 -0.046 0.000 1.053 99 R CA -0.423 55.675 56.100 -0.002 0.000 0.931 99 R CB 0.771 31.087 30.300 0.027 0.000 1.024 99 R HN 0.598 nan 8.270 nan 0.000 0.457 100 R N 5.807 126.145 120.500 -0.271 0.000 2.370 100 R HA 0.195 4.535 4.340 0.000 0.000 0.309 100 R C -2.163 174.050 176.300 -0.145 0.000 1.059 100 R CA -1.341 54.656 56.100 -0.173 0.000 0.981 100 R CB 0.621 30.712 30.300 -0.349 0.000 0.972 100 R HN 0.414 nan 8.270 nan 0.000 0.437 101 P HA 0.070 nan 4.420 nan 0.000 0.268 101 P C 0.163 177.384 177.300 -0.132 0.000 1.204 101 P CA 0.711 63.691 63.100 -0.200 0.000 0.768 101 P CB 1.030 32.559 31.700 -0.286 0.000 0.842 102 G N 0.822 109.534 108.800 -0.147 0.000 2.179 102 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 102 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 102 G C 0.124 174.980 174.900 -0.075 0.000 0.977 102 G CA -0.090 44.949 45.100 -0.102 0.000 0.641 102 G HN 0.567 nan 8.290 nan 0.000 0.533 103 Q N -2.208 117.543 119.800 -0.081 0.000 2.943 103 Q HA 0.644 4.984 4.340 0.000 0.000 0.328 103 Q C 0.884 176.818 176.000 -0.110 0.000 0.934 103 Q CA -0.182 55.605 55.803 -0.026 0.000 0.782 103 Q CB 1.060 29.897 28.738 0.165 0.000 1.470 103 Q HN 0.608 nan 8.270 nan 0.000 0.503 104 G N -0.461 108.296 108.800 -0.071 0.000 3.215 104 G HA2 0.121 4.081 3.960 0.000 0.000 0.236 104 G HA3 0.121 4.081 3.960 0.000 0.000 0.236 104 G C -0.012 174.719 174.900 -0.281 0.000 1.029 104 G CA 0.038 45.018 45.100 -0.200 0.000 0.909 104 G HN 0.406 nan 8.290 nan 0.000 0.543 105 Y N -0.195 119.927 120.300 -0.298 0.000 2.289 105 Y HA 0.731 5.281 4.550 -0.000 0.000 0.332 105 Y C -0.725 174.967 175.900 -0.346 0.000 1.324 105 Y CA -2.738 55.174 58.100 -0.313 0.000 1.478 105 Y CB 0.394 38.780 38.460 -0.124 0.000 1.378 105 Y HN -0.110 nan 8.280 nan 0.000 0.558 106 F N 2.003 121.861 119.950 -0.153 0.000 2.371 106 F HA 0.191 4.719 4.527 0.000 0.000 0.363 106 F C 1.095 176.652 175.800 -0.404 0.000 1.122 106 F CA -0.518 57.243 58.000 -0.397 0.000 1.129 106 F CB 0.832 39.437 39.000 -0.659 0.000 1.173 106 F HN 0.649 nan 8.300 nan 0.000 0.489 107 D N 3.143 123.333 120.400 -0.351 0.000 2.137 107 D HA -0.169 4.471 4.640 0.000 0.000 0.193 107 D C 0.138 176.168 176.300 -0.450 0.000 0.993 107 D CA 1.996 55.762 54.000 -0.389 0.000 0.846 107 D CB 0.068 40.778 40.800 -0.149 0.000 0.990 107 D HN 0.198 nan 8.370 nan 0.000 0.448 108 F N -2.058 117.827 119.950 -0.109 0.000 2.579 108 F HA 0.437 4.964 4.527 0.000 0.000 0.324 108 F C -0.569 175.153 175.800 -0.130 0.000 1.058 108 F CA -1.097 56.903 58.000 0.000 0.000 0.944 108 F CB 1.391 40.342 39.000 -0.083 0.000 1.245 108 F HN -0.148 nan 8.300 nan 0.000 0.477 109 W N 0.504 121.854 121.300 0.084 0.000 2.736 109 W HA 0.664 5.324 4.660 0.000 0.000 0.335 109 W C 0.260 176.790 176.519 0.020 0.000 1.059 109 W CA -1.244 56.090 57.345 -0.018 0.000 1.226 109 W CB 1.295 30.717 29.460 -0.063 0.000 1.416 109 W HN 0.670 nan 8.180 nan 0.000 0.505 110 G N 1.658 110.567 108.800 0.181 0.000 2.667 110 G HA2 0.172 4.132 3.960 0.000 0.000 0.250 110 G HA3 0.172 4.132 3.960 0.000 0.000 0.250 110 G C 0.723 175.789 174.900 0.276 0.000 1.212 110 G CA -0.361 44.826 45.100 0.144 0.000 0.874 110 G HN 0.558 nan 8.290 nan 0.000 0.561 111 Q N 0.088 119.997 119.800 0.182 0.000 2.432 111 Q HA 0.232 4.572 4.340 0.000 0.000 0.205 111 Q C 0.811 176.905 176.000 0.157 0.000 0.945 111 Q CA 0.972 56.888 55.803 0.189 0.000 0.924 111 Q CB -0.229 28.571 28.738 0.105 0.000 1.016 111 Q HN 1.832 nan 8.270 nan 0.000 0.503 112 G N 0.253 109.090 108.800 0.062 0.000 2.712 112 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 112 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 112 G C -0.974 173.869 174.900 -0.094 0.000 1.181 112 G CA -0.281 44.678 45.100 -0.235 0.000 0.762 112 G HN 0.159 nan 8.290 nan 0.000 0.641 113 T N 2.428 116.958 114.554 -0.040 0.000 2.809 113 T HA 0.481 4.831 4.350 0.000 0.000 0.296 113 T C 0.268 175.000 174.700 0.052 0.000 1.015 113 T CA -0.433 61.696 62.100 0.049 0.000 0.954 113 T CB 1.355 70.311 68.868 0.147 0.000 0.950 113 T HN 0.957 nan 8.240 nan 0.000 0.450 114 L N 5.771 126.996 121.223 0.003 0.000 2.462 114 L HA 0.424 4.764 4.340 0.000 0.000 0.272 114 L C -0.671 176.216 176.870 0.028 0.000 1.166 114 L CA 0.277 55.119 54.840 0.003 0.000 0.880 114 L CB 0.341 42.381 42.059 -0.032 0.000 1.142 114 L HN 0.400 nan 8.230 nan 0.000 0.473 115 V N 4.617 124.570 119.914 0.066 0.000 2.407 115 V HA 0.462 4.582 4.120 0.000 0.000 0.291 115 V C -0.221 175.862 176.094 -0.019 0.000 1.018 115 V CA -0.511 61.798 62.300 0.013 0.000 0.842 115 V CB 1.691 33.522 31.823 0.014 0.000 0.996 115 V HN 0.872 nan 8.190 nan 0.000 0.426 116 T N 4.237 118.758 114.554 -0.056 0.000 2.809 116 T HA 0.530 4.881 4.350 0.000 0.000 0.296 116 T C -0.359 174.315 174.700 -0.043 0.000 1.015 116 T CA -0.479 61.592 62.100 -0.048 0.000 0.954 116 T CB 1.405 70.225 68.868 -0.079 0.000 0.950 116 T HN 0.288 nan 8.240 nan 0.000 0.450 117 V N 2.988 122.884 119.914 -0.031 0.000 2.347 117 V HA 0.799 4.919 4.120 0.000 0.000 0.280 117 V C 0.154 176.273 176.094 0.042 0.000 1.021 117 V CA -0.446 61.838 62.300 -0.026 0.000 0.847 117 V CB 1.003 32.779 31.823 -0.078 0.000 0.990 117 V HN 0.949 nan 8.190 nan 0.000 0.444 118 S N 2.658 118.406 115.700 0.080 0.000 2.567 118 S HA 0.417 4.887 4.470 0.000 0.000 0.270 118 S C 0.746 175.413 174.600 0.111 0.000 1.152 118 S CA 0.166 58.446 58.200 0.134 0.000 0.835 118 S CB 2.151 65.524 63.200 0.289 0.000 1.115 118 S HN 0.909 nan 8.310 nan 0.000 0.459 119 S N 1.363 117.106 115.700 0.072 0.000 2.503 119 S HA 0.222 4.692 4.470 0.000 0.000 0.217 119 S C 0.584 175.190 174.600 0.010 0.000 0.999 119 S CA -0.024 58.196 58.200 0.034 0.000 0.914 119 S CB -0.232 62.973 63.200 0.008 0.000 0.782 119 S HN 0.566 nan 8.310 nan 0.000 0.520 120 S N 3.054 118.736 115.700 -0.029 0.000 2.537 120 S HA 0.256 4.726 4.470 0.000 0.000 0.286 120 S C 0.278 174.839 174.600 -0.066 0.000 1.299 120 S CA -0.301 57.775 58.200 -0.206 0.000 1.067 120 S CB 0.570 63.352 63.200 -0.697 0.000 0.864 120 S HN 0.470 nan 8.310 nan 0.000 0.494 121 S N 2.853 118.513 115.700 -0.067 0.000 2.560 121 S HA 0.084 4.554 4.470 0.000 0.000 0.284 121 S C 0.674 175.376 174.600 0.170 0.000 1.327 121 S CA -0.274 57.955 58.200 0.047 0.000 1.055 121 S CB 0.310 63.520 63.200 0.016 0.000 0.868 121 S HN 0.704 nan 8.310 nan 0.000 0.506 122 T N 4.756 119.454 114.554 0.239 0.000 2.916 122 T HA 0.167 4.517 4.350 0.000 0.000 0.303 122 T C 0.169 175.020 174.700 0.253 0.000 1.025 122 T CA 0.120 62.416 62.100 0.326 0.000 1.142 122 T CB 0.202 69.210 68.868 0.233 0.000 0.947 122 T HN 0.285 nan 8.240 nan 0.000 0.544 123 K N 2.102 122.685 120.400 0.305 0.000 2.507 123 K HA 0.446 4.766 4.320 0.000 0.000 0.251 123 K C -0.068 176.642 176.600 0.184 0.000 0.943 123 K CA -0.575 55.834 56.287 0.202 0.000 0.794 123 K CB 1.905 34.497 32.500 0.154 0.000 1.188 123 K HN 0.787 nan 8.250 nan 0.000 0.428 124 G N 4.736 113.624 108.800 0.148 0.000 2.432 124 G HA2 0.291 4.251 3.960 0.000 0.000 0.257 124 G HA3 0.291 4.251 3.960 0.000 0.000 0.257 124 G C -2.303 172.620 174.900 0.039 0.000 1.238 124 G CA -0.807 44.362 45.100 0.116 0.000 0.838 124 G HN 0.353 nan 8.290 nan 0.000 0.547 125 P HA 0.209 nan 4.420 nan 0.000 0.274 125 P C -0.393 176.869 177.300 -0.064 0.000 1.246 125 P CA -0.308 62.785 63.100 -0.011 0.000 0.795 125 P CB 1.255 32.864 31.700 -0.152 0.000 1.006 126 S N -0.156 115.485 115.700 -0.098 0.000 2.503 126 S HA 0.461 4.931 4.470 0.000 0.000 0.301 126 S C -0.378 173.916 174.600 -0.511 0.000 1.087 126 S CA -0.642 57.381 58.200 -0.296 0.000 1.042 126 S CB 1.240 64.273 63.200 -0.279 0.000 1.043 126 S HN 0.193 nan 8.310 nan 0.000 0.489 127 V N 3.940 123.477 119.914 -0.629 0.000 2.409 127 V HA 0.567 4.687 4.120 0.000 0.000 0.291 127 V C -1.237 174.497 176.094 -0.600 0.000 1.020 127 V CA -0.538 61.466 62.300 -0.493 0.000 0.848 127 V CB 0.559 32.229 31.823 -0.255 0.000 0.990 127 V HN 0.753 nan 8.190 nan 0.000 0.430 128 F N 5.805 125.774 119.950 0.032 0.000 2.538 128 F HA 0.722 5.249 4.527 0.000 0.000 0.325 128 F C -2.318 173.515 175.800 0.056 0.000 1.066 128 F CA -2.881 55.143 58.000 0.040 0.000 0.946 128 F CB 2.023 41.050 39.000 0.043 0.000 1.199 128 F HN 0.262 nan 8.300 nan 0.000 0.473 129 P HA 0.337 nan 4.420 nan 0.000 0.296 129 P C -1.122 176.288 177.300 0.183 0.000 1.306 129 P CA -0.303 62.912 63.100 0.193 0.000 0.818 129 P CB 1.446 33.242 31.700 0.160 0.000 0.969 130 L N 2.881 124.218 121.223 0.190 0.000 2.282 130 L HA 0.479 4.819 4.340 0.000 0.000 0.287 130 L C 0.900 177.846 176.870 0.126 0.000 1.075 130 L CA -0.645 54.285 54.840 0.149 0.000 0.839 130 L CB 0.536 42.690 42.059 0.157 0.000 1.219 130 L HN 0.377 nan 8.230 nan 0.000 0.434 131 A N 6.405 129.284 122.820 0.098 0.000 2.327 131 A HA 0.713 5.033 4.320 0.000 0.000 0.283 131 A C -2.210 175.406 177.584 0.055 0.000 1.127 131 A CA -1.282 50.805 52.037 0.083 0.000 0.810 131 A CB 0.130 19.177 19.000 0.077 0.000 1.066 131 A HN 0.408 nan 8.150 nan 0.000 0.492 132 P HA 0.232 nan 4.420 nan 0.000 0.274 132 P C 0.359 177.672 177.300 0.022 0.000 1.231 132 P CA 0.420 63.531 63.100 0.020 0.000 0.790 132 P CB 0.984 32.688 31.700 0.006 0.000 0.951 138 S N -0.542 115.163 115.700 0.008 0.000 2.661 138 S HA 0.766 5.236 4.470 0.000 0.000 0.285 138 S C -0.561 174.044 174.600 0.009 0.000 1.138 138 S CA 0.614 58.820 58.200 0.009 0.000 0.855 138 S CB 1.262 64.469 63.200 0.012 0.000 1.136 138 S HN 1.946 nan 8.310 nan 0.000 0.484 139 G N 0.005 108.810 108.800 0.009 0.000 2.453 139 G HA2 0.518 4.479 3.960 0.000 0.000 0.665 139 G HA3 0.518 4.479 3.960 0.000 0.000 0.665 139 G C 0.035 174.938 174.900 0.005 0.000 1.411 139 G CA 0.012 45.117 45.100 0.008 0.000 0.889 139 G HN 2.068 nan 8.290 nan 0.000 0.651 140 G N -0.913 107.889 108.800 0.003 0.000 2.240 140 G HA2 0.558 4.518 3.960 0.000 0.000 0.199 140 G HA3 0.558 4.518 3.960 0.000 0.000 0.199 140 G C -0.410 174.486 174.900 -0.006 0.000 1.342 140 G CA 0.653 45.752 45.100 -0.001 0.000 1.145 140 G HN 1.719 nan 8.290 nan 0.000 0.477 141 T N 1.057 115.605 114.554 -0.011 0.000 2.797 141 T HA 0.761 5.112 4.350 0.000 0.000 0.279 141 T C 0.084 174.768 174.700 -0.026 0.000 0.991 141 T CA 0.626 62.713 62.100 -0.022 0.000 0.979 141 T CB 1.379 70.234 68.868 -0.021 0.000 0.943 141 T HN 1.607 nan 8.240 nan 0.000 0.444 142 A N 2.208 125.001 122.820 -0.045 0.000 2.350 142 A HA 0.893 5.213 4.320 0.000 0.000 0.324 142 A C -0.377 177.154 177.584 -0.088 0.000 1.118 142 A CA -0.877 51.130 52.037 -0.051 0.000 0.783 142 A CB 1.108 20.082 19.000 -0.044 0.000 1.236 142 A HN 1.003 nan 8.150 nan 0.000 0.457 143 A N 1.629 124.409 122.820 -0.067 0.000 2.318 143 A HA 0.781 5.101 4.320 0.000 0.000 0.324 143 A C -0.664 176.874 177.584 -0.077 0.000 1.170 143 A CA -0.431 51.557 52.037 -0.081 0.000 0.810 143 A CB 0.377 19.359 19.000 -0.029 0.000 1.198 143 A HN 1.880 nan 8.150 nan 0.000 0.484 144 L N -0.059 121.084 121.223 -0.134 0.000 2.415 144 L HA 1.077 5.417 4.340 0.000 0.000 0.256 144 L C 0.022 176.864 176.870 -0.047 0.000 1.010 144 L CA -0.103 54.694 54.840 -0.071 0.000 0.826 144 L CB 1.475 43.474 42.059 -0.100 0.000 1.405 144 L HN 1.119 nan 8.230 nan 0.000 0.410 145 G N -1.091 107.816 108.800 0.177 0.000 2.650 145 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 145 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 145 G C -1.957 173.235 174.900 0.487 0.000 1.270 145 G CA -0.449 44.898 45.100 0.412 0.000 0.810 145 G HN 0.795 nan 8.290 nan 0.000 0.493 146 c N -0.240 118.611 118.600 0.417 0.000 2.481 146 c HA 0.622 5.192 4.570 0.000 0.000 0.324 146 c C -0.595 173.611 174.090 0.194 0.000 1.170 146 c CA -0.577 55.883 56.329 0.218 0.000 1.361 146 c CB 0.512 43.035 42.510 0.021 0.000 1.977 146 c HN 0.748 nan 8.230 nan 0.000 0.459 147 L N 5.180 126.517 121.223 0.191 0.000 2.260 147 L HA 0.616 4.957 4.340 0.000 0.000 0.289 147 L C -0.445 176.517 176.870 0.154 0.000 1.057 147 L CA 0.284 55.249 54.840 0.207 0.000 0.811 147 L CB 0.908 43.127 42.059 0.266 0.000 1.184 147 L HN 0.515 nan 8.230 nan 0.000 0.429 148 V N 6.274 126.270 119.914 0.138 0.000 2.288 148 V HA 0.374 4.494 4.120 0.000 0.000 0.266 148 V C 0.430 176.656 176.094 0.219 0.000 1.048 148 V CA -0.633 61.718 62.300 0.085 0.000 0.842 148 V CB 0.419 32.246 31.823 0.008 0.000 1.064 148 V HN 0.676 nan 8.190 nan 0.000 0.472 149 K N 2.447 122.956 120.400 0.181 0.000 2.110 149 K HA 0.311 4.631 4.320 0.000 0.000 0.263 149 K C -0.379 176.355 176.600 0.224 0.000 0.975 149 K CA -0.618 55.807 56.287 0.230 0.000 0.895 149 K CB 0.842 33.514 32.500 0.286 0.000 1.060 149 K HN 0.675 nan 8.250 nan 0.000 0.448 150 D N 2.010 122.501 120.400 0.151 0.000 3.038 150 D HA -0.235 4.405 4.640 0.000 0.000 0.229 150 D C -1.061 175.315 176.300 0.128 0.000 1.182 150 D CA 1.220 55.268 54.000 0.080 0.000 0.852 150 D CB -1.235 39.613 40.800 0.081 0.000 0.932 150 D HN 0.432 nan 8.370 nan 0.000 0.406 151 Y N -1.154 119.170 120.300 0.041 0.000 2.545 151 Y HA 0.788 5.338 4.550 0.000 0.000 0.348 151 Y C -1.296 174.695 175.900 0.151 0.000 1.002 151 Y CA -1.811 56.255 58.100 -0.055 0.000 1.039 151 Y CB 1.634 39.880 38.460 -0.356 0.000 1.271 151 Y HN -0.002 nan 8.280 nan 0.000 0.467 152 F N 4.513 124.522 119.950 0.098 0.000 2.615 152 F HA 0.748 5.275 4.527 0.000 0.000 0.312 152 F C -2.987 173.012 175.800 0.332 0.000 1.119 152 F CA -2.120 56.006 58.000 0.209 0.000 0.979 152 F CB 2.581 41.663 39.000 0.137 0.000 1.266 152 F HN 0.449 nan 8.300 nan 0.000 0.444 153 P HA 0.331 nan 4.420 nan 0.000 0.344 153 P C -1.194 176.031 177.300 -0.124 0.000 1.282 153 P CA -0.259 62.302 63.100 -0.899 0.000 0.769 153 P CB 1.236 32.186 31.700 -1.250 0.000 1.561 154 E N -0.149 119.842 120.200 -0.348 0.000 2.371 154 E HA 0.344 4.694 4.350 0.000 0.000 0.257 154 E C -1.958 174.597 176.600 -0.075 0.000 1.134 154 E CA -1.418 54.895 56.400 -0.146 0.000 0.919 154 E CB -0.590 28.884 29.700 -0.376 0.000 1.025 154 E HN 0.397 nan 8.360 nan 0.000 0.438 155 P HA 0.280 nan 4.420 nan 0.000 0.289 155 P C -1.152 176.179 177.300 0.053 0.000 1.300 155 P CA -0.619 62.488 63.100 0.011 0.000 0.828 155 P CB 0.902 32.585 31.700 -0.027 0.000 1.235 156 V N -1.125 118.760 119.914 -0.048 0.000 3.103 156 V HA 0.656 4.776 4.120 0.000 0.000 0.318 156 V C -0.717 175.315 176.094 -0.104 0.000 1.114 156 V CA -0.407 61.793 62.300 -0.167 0.000 1.020 156 V CB 2.222 33.719 31.823 -0.543 0.000 1.085 156 V HN 0.570 nan 8.190 nan 0.000 0.446 157 T N 2.087 116.574 114.554 -0.111 0.000 2.886 157 T HA 0.647 4.998 4.350 0.000 0.000 0.292 157 T C -1.396 173.243 174.700 -0.101 0.000 1.012 157 T CA -0.267 61.785 62.100 -0.080 0.000 0.982 157 T CB 1.549 70.377 68.868 -0.067 0.000 1.018 157 T HN 0.495 nan 8.240 nan 0.000 0.451 158 V N 3.604 123.471 119.914 -0.080 0.000 2.447 158 V HA 0.602 4.722 4.120 0.000 0.000 0.292 158 V C -0.045 175.989 176.094 -0.101 0.000 1.021 158 V CA -0.854 61.367 62.300 -0.132 0.000 0.850 158 V CB 1.592 33.352 31.823 -0.104 0.000 1.005 158 V HN 1.020 nan 8.190 nan 0.000 0.426 159 S N 3.076 118.682 115.700 -0.157 0.000 2.621 159 S HA 0.802 5.272 4.470 0.000 0.000 0.302 159 S C -1.397 173.096 174.600 -0.178 0.000 1.093 159 S CA -0.712 57.450 58.200 -0.063 0.000 1.017 159 S CB 1.686 64.869 63.200 -0.028 0.000 1.077 159 S HN 0.515 nan 8.310 nan 0.000 0.517 160 W N 0.903 122.209 121.300 0.009 0.000 2.532 160 W HA 0.546 5.207 4.660 0.000 0.000 0.321 160 W C 0.341 176.887 176.519 0.045 0.000 1.037 160 W CA -0.384 56.982 57.345 0.035 0.000 1.220 160 W CB 0.526 30.010 29.460 0.040 0.000 1.361 160 W HN 0.963 nan 8.180 nan 0.000 0.468 161 N N 2.658 121.504 118.700 0.243 0.000 2.735 161 N HA -0.270 4.470 4.740 0.000 0.000 0.248 161 N C 0.086 175.645 175.510 0.081 0.000 1.083 161 N CA 0.828 53.968 53.050 0.150 0.000 0.703 161 N CB -0.954 37.638 38.487 0.175 0.000 1.005 161 N HN 0.544 nan 8.380 nan 0.000 0.550 162 S N -2.418 113.307 115.700 0.042 0.000 3.635 162 S HA -0.182 4.288 4.470 0.000 0.000 0.328 162 S C 1.279 175.897 174.600 0.030 0.000 1.135 162 S CA 1.677 59.886 58.200 0.015 0.000 0.942 162 S CB -1.543 61.661 63.200 0.007 0.000 0.930 162 S HN 1.268 nan 8.310 nan 0.000 0.512 163 G N -0.577 108.258 108.800 0.059 0.000 2.194 163 G HA2 -0.106 3.854 3.960 0.000 0.000 0.236 163 G HA3 -0.106 3.854 3.960 0.000 0.000 0.236 163 G C 0.870 175.809 174.900 0.064 0.000 0.987 163 G CA 0.905 46.040 45.100 0.059 0.000 0.635 163 G HN 1.653 nan 8.290 nan 0.000 0.520 164 A N -0.762 122.101 122.820 0.072 0.000 1.968 164 A HA 0.513 4.833 4.320 0.000 0.000 0.217 164 A C 1.277 178.908 177.584 0.080 0.000 1.169 164 A CA 1.727 53.803 52.037 0.064 0.000 0.638 164 A CB 0.001 19.036 19.000 0.058 0.000 0.812 164 A HN 1.320 nan 8.150 nan 0.000 0.446 165 L N 1.208 122.507 121.223 0.126 0.000 2.262 165 L HA 0.443 4.783 4.340 0.000 0.000 0.288 165 L C 0.911 177.836 176.870 0.092 0.000 1.035 165 L CA 0.840 55.753 54.840 0.122 0.000 0.820 165 L CB 0.959 43.138 42.059 0.200 0.000 1.204 165 L HN 0.379 nan 8.230 nan 0.000 0.424 166 T N -0.535 114.036 114.554 0.028 0.000 3.238 166 T HA 0.178 4.528 4.350 0.000 0.000 0.242 166 T C 0.722 175.384 174.700 -0.063 0.000 0.980 166 T CA 0.515 62.616 62.100 0.001 0.000 1.235 166 T CB -0.485 68.385 68.868 0.003 0.000 1.069 166 T HN 0.602 nan 8.240 nan 0.000 0.407 167 S N 1.078 116.738 115.700 -0.068 0.000 2.562 167 S HA 0.467 4.937 4.470 0.000 0.000 0.281 167 S C 1.520 176.025 174.600 -0.157 0.000 1.333 167 S CA 0.183 58.321 58.200 -0.103 0.000 1.052 167 S CB 0.087 63.246 63.200 -0.068 0.000 0.884 167 S HN 1.844 nan 8.310 nan 0.000 0.506 168 G N 1.117 109.786 108.800 -0.219 0.000 2.176 168 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 168 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 168 G C -0.001 174.673 174.900 -0.377 0.000 0.979 168 G CA -0.037 44.907 45.100 -0.260 0.000 0.641 168 G HN 1.189 nan 8.290 nan 0.000 0.530 169 V N 0.816 120.490 119.914 -0.400 0.000 2.465 169 V HA 0.574 4.694 4.120 0.000 0.000 0.279 169 V C 0.166 175.968 176.094 -0.487 0.000 1.045 169 V CA -0.339 61.741 62.300 -0.367 0.000 0.938 169 V CB 1.301 33.017 31.823 -0.179 0.000 0.986 169 V HN 0.399 nan 8.190 nan 0.000 0.467 170 H N 1.487 120.442 119.070 -0.192 0.000 2.860 170 H HA 0.400 4.956 4.556 0.000 0.000 0.312 170 H C -0.317 174.782 175.328 -0.383 0.000 0.995 170 H CA -0.406 55.431 56.048 -0.352 0.000 1.311 170 H CB 1.296 30.723 29.762 -0.558 0.000 1.478 170 H HN 0.622 nan 8.280 nan 0.000 0.508 171 T N 4.728 119.208 114.554 -0.123 0.000 2.738 171 T HA 0.205 4.555 4.350 0.000 0.000 0.298 171 T C 0.030 174.682 174.700 -0.080 0.000 0.962 171 T CA -0.511 61.572 62.100 -0.030 0.000 0.972 171 T CB -0.130 68.773 68.868 0.059 0.000 0.928 171 T HN 0.230 nan 8.240 nan 0.000 0.474 172 F N 3.523 123.552 119.950 0.131 0.000 2.410 172 F HA 0.348 4.875 4.527 0.000 0.000 0.334 172 F C -1.585 174.273 175.800 0.097 0.000 1.134 172 F CA -2.427 55.634 58.000 0.101 0.000 1.227 172 F CB -0.167 38.884 39.000 0.086 0.000 1.194 172 F HN 0.330 nan 8.300 nan 0.000 0.571 173 P HA 0.077 nan 4.420 nan 0.000 0.264 173 P C -0.837 176.585 177.300 0.202 0.000 1.183 173 P CA -0.160 63.052 63.100 0.186 0.000 0.763 173 P CB 0.324 32.117 31.700 0.154 0.000 0.807 174 A N 3.348 126.277 122.820 0.181 0.000 2.498 174 A HA 0.278 4.598 4.320 0.000 0.000 0.239 174 A C -0.019 177.706 177.584 0.236 0.000 1.068 174 A CA -0.041 52.129 52.037 0.222 0.000 0.766 174 A CB -0.049 19.063 19.000 0.186 0.000 1.003 174 A HN 0.390 nan 8.150 nan 0.000 0.497 175 V N 3.274 123.320 119.914 0.221 0.000 2.435 175 V HA 0.302 4.422 4.120 0.000 0.000 0.290 175 V C -0.152 176.006 176.094 0.106 0.000 1.030 175 V CA -0.614 61.778 62.300 0.153 0.000 0.881 175 V CB 1.298 33.166 31.823 0.076 0.000 0.983 175 V HN 0.780 nan 8.190 nan 0.000 0.445 176 L N 5.768 126.997 121.223 0.011 0.000 2.283 176 L HA 0.391 4.731 4.340 0.000 0.000 0.287 176 L C 0.324 177.077 176.870 -0.194 0.000 1.073 176 L CA 0.551 55.212 54.840 -0.299 0.000 0.822 176 L CB 0.622 42.486 42.059 -0.326 0.000 1.186 176 L HN 0.718 nan 8.230 nan 0.000 0.436 177 Q N 2.161 121.833 119.800 -0.212 0.000 2.317 177 Q HA 0.224 4.564 4.340 0.000 0.000 0.229 177 Q C 1.255 177.174 176.000 -0.134 0.000 0.984 177 Q CA 0.211 55.936 55.803 -0.129 0.000 0.911 177 Q CB 0.850 29.529 28.738 -0.097 0.000 1.217 177 Q HN 0.814 nan 8.270 nan 0.000 0.501 178 S N -0.295 115.350 115.700 -0.091 0.000 2.440 178 S HA -0.187 4.283 4.470 0.000 0.000 0.238 178 S C 1.785 176.329 174.600 -0.093 0.000 1.010 178 S CA 1.365 59.516 58.200 -0.082 0.000 0.972 178 S CB -0.394 62.772 63.200 -0.057 0.000 0.774 178 S HN 0.689 nan 8.310 nan 0.000 0.501 179 S N 0.793 116.434 115.700 -0.098 0.000 2.555 179 S HA 0.334 4.805 4.470 0.000 0.000 0.230 179 S C 1.740 176.257 174.600 -0.139 0.000 0.978 179 S CA 0.584 58.725 58.200 -0.098 0.000 0.934 179 S CB -0.879 62.276 63.200 -0.076 0.000 0.766 179 S HN 1.386 nan 8.310 nan 0.000 0.533 180 G N 0.490 109.182 108.800 -0.180 0.000 2.179 180 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 180 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 180 G C -0.036 174.693 174.900 -0.285 0.000 0.977 180 G CA 0.411 45.366 45.100 -0.242 0.000 0.641 180 G HN 0.542 nan 8.290 nan 0.000 0.533 181 L N -0.481 120.604 121.223 -0.230 0.000 2.375 181 L HA 0.676 5.016 4.340 0.000 0.000 0.268 181 L C 0.480 177.152 176.870 -0.330 0.000 1.058 181 L CA -1.353 53.381 54.840 -0.177 0.000 0.803 181 L CB 0.878 42.887 42.059 -0.083 0.000 1.212 181 L HN 0.089 nan 8.230 nan 0.000 0.451 182 Y N -0.147 119.957 120.300 -0.326 0.000 2.387 182 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 182 Y C 0.247 175.848 175.900 -0.497 0.000 1.133 182 Y CA -0.147 57.648 58.100 -0.507 0.000 1.152 182 Y CB 2.010 39.956 38.460 -0.856 0.000 1.215 182 Y HN 0.414 nan 8.280 nan 0.000 0.466 183 S N 2.865 118.561 115.700 -0.006 0.000 2.548 183 S HA 0.710 5.181 4.470 0.000 0.000 0.276 183 S C -1.579 173.160 174.600 0.231 0.000 1.129 183 S CA -0.718 57.572 58.200 0.150 0.000 0.931 183 S CB 1.278 64.540 63.200 0.104 0.000 1.068 183 S HN 0.534 nan 8.310 nan 0.000 0.480 184 L N 0.253 121.664 121.223 0.312 0.000 2.322 184 L HA 1.026 5.366 4.340 0.000 0.000 0.252 184 L C -0.573 176.447 176.870 0.250 0.000 1.055 184 L CA -0.507 54.497 54.840 0.273 0.000 0.849 184 L CB 1.618 43.859 42.059 0.304 0.000 1.446 184 L HN 0.493 nan 8.230 nan 0.000 0.416 185 S N -0.244 115.634 115.700 0.298 0.000 2.536 185 S HA 0.788 5.258 4.470 0.000 0.000 0.287 185 S C -1.314 173.553 174.600 0.445 0.000 1.101 185 S CA -0.365 58.029 58.200 0.324 0.000 0.950 185 S CB 1.433 64.787 63.200 0.257 0.000 1.056 185 S HN 0.998 nan 8.310 nan 0.000 0.481 186 S N 2.739 118.661 115.700 0.370 0.000 2.502 186 S HA 0.809 5.279 4.470 0.000 0.000 0.304 186 S C -0.791 174.096 174.600 0.478 0.000 1.097 186 S CA -0.467 57.970 58.200 0.394 0.000 1.045 186 S CB 0.678 64.097 63.200 0.365 0.000 1.019 186 S HN 1.065 nan 8.310 nan 0.000 0.481 187 V N 2.296 122.396 119.914 0.310 0.000 3.078 187 V HA 0.972 5.092 4.120 0.000 0.000 0.311 187 V C -1.061 174.913 176.094 -0.201 0.000 1.138 187 V CA -0.769 61.603 62.300 0.119 0.000 1.007 187 V CB 1.584 33.525 31.823 0.197 0.000 1.045 187 V HN 0.652 nan 8.190 nan 0.000 0.432 188 V N 0.671 120.318 119.914 -0.444 0.000 3.007 188 V HA 0.791 4.911 4.120 0.000 0.000 0.311 188 V C 0.044 175.923 176.094 -0.357 0.000 1.120 188 V CA -0.116 61.868 62.300 -0.527 0.000 0.980 188 V CB 2.125 33.388 31.823 -0.933 0.000 1.033 188 V HN 1.197 nan 8.190 nan 0.000 0.429 189 T N 0.557 114.955 114.554 -0.260 0.000 2.824 189 T HA 0.860 5.210 4.350 0.000 0.000 0.280 189 T C -0.446 174.126 174.700 -0.214 0.000 0.995 189 T CA -0.677 61.309 62.100 -0.190 0.000 1.009 189 T CB 1.517 70.330 68.868 -0.092 0.000 0.955 189 T HN 1.295 nan 8.240 nan 0.000 0.452 190 V N -1.071 118.722 119.914 -0.202 0.000 3.114 190 V HA 0.778 4.898 4.120 0.000 0.000 0.308 190 V C -3.247 172.799 176.094 -0.080 0.000 1.168 190 V CA -3.319 58.884 62.300 -0.161 0.000 1.015 190 V CB 1.530 33.193 31.823 -0.266 0.000 1.050 190 V HN 0.611 nan 8.190 nan 0.000 0.433 191 P HA 0.229 nan 4.420 nan 0.000 0.265 191 P C 0.826 178.132 177.300 0.010 0.000 1.193 191 P CA 0.372 63.469 63.100 -0.004 0.000 0.765 191 P CB 0.840 32.549 31.700 0.015 0.000 0.823 192 S N 1.242 116.945 115.700 0.006 0.000 2.440 192 S HA -0.138 4.332 4.470 0.000 0.000 0.238 192 S C 1.793 176.414 174.600 0.035 0.000 1.010 192 S CA 1.501 59.712 58.200 0.017 0.000 0.972 192 S CB -0.601 62.606 63.200 0.011 0.000 0.774 192 S HN 0.506 nan 8.310 nan 0.000 0.501 193 S N 2.062 117.782 115.700 0.033 0.000 2.383 193 S HA -0.149 4.321 4.470 0.000 0.000 0.229 193 S C 2.250 176.882 174.600 0.053 0.000 1.030 193 S CA 1.457 59.679 58.200 0.036 0.000 1.002 193 S CB -0.511 62.705 63.200 0.028 0.000 0.829 193 S HN 0.810 nan 8.310 nan 0.000 0.467 194 S N 1.537 117.287 115.700 0.083 0.000 2.428 194 S HA 0.113 4.583 4.470 0.000 0.000 0.230 194 S C 0.712 175.404 174.600 0.153 0.000 1.014 194 S CA 0.091 58.365 58.200 0.123 0.000 0.957 194 S CB -0.783 62.549 63.200 0.220 0.000 0.784 194 S HN 0.390 nan 8.310 nan 0.000 0.499 195 L N 2.643 123.958 121.223 0.152 0.000 2.700 195 L HA 0.253 4.593 4.340 0.000 0.000 0.272 195 L C 1.634 178.556 176.870 0.087 0.000 1.176 195 L CA 0.816 55.741 54.840 0.143 0.000 0.961 195 L CB -0.546 41.569 42.059 0.093 0.000 1.249 195 L HN 0.647 nan 8.230 nan 0.000 0.487 196 G N 2.025 110.871 108.800 0.077 0.000 2.284 196 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 196 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 196 G C 0.848 175.756 174.900 0.014 0.000 1.009 196 G CA 0.591 45.715 45.100 0.041 0.000 0.625 196 G HN 0.622 nan 8.290 nan 0.000 0.501 197 T N -1.364 113.195 114.554 0.008 0.000 2.980 197 T HA 0.342 4.692 4.350 0.000 0.000 0.239 197 T C 1.111 175.772 174.700 -0.063 0.000 1.011 197 T CA 1.333 63.424 62.100 -0.016 0.000 1.171 197 T CB 0.065 68.932 68.868 -0.003 0.000 0.873 197 T HN 0.430 nan 8.240 nan 0.000 0.431 198 Q N 2.099 121.835 119.800 -0.107 0.000 2.306 198 Q HA 0.448 4.788 4.340 0.000 0.000 0.241 198 Q C -0.442 175.310 176.000 -0.413 0.000 0.948 198 Q CA -0.221 55.414 55.803 -0.279 0.000 0.886 198 Q CB 1.378 29.886 28.738 -0.384 0.000 1.227 198 Q HN 0.659 nan 8.270 nan 0.000 0.457 199 T N -0.855 113.432 114.554 -0.445 0.000 2.807 199 T HA 0.542 4.892 4.350 0.000 0.000 0.279 199 T C -1.058 173.418 174.700 -0.374 0.000 0.993 199 T CA -0.630 61.282 62.100 -0.313 0.000 0.970 199 T CB 0.448 69.250 68.868 -0.110 0.000 0.950 199 T HN 0.316 nan 8.240 nan 0.000 0.441 200 Y N 2.499 122.871 120.300 0.120 0.000 2.341 200 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 200 Y C 0.175 176.223 175.900 0.246 0.000 1.014 200 Y CA -1.475 56.753 58.100 0.214 0.000 1.111 200 Y CB 1.437 40.035 38.460 0.231 0.000 1.194 200 Y HN 0.610 nan 8.280 nan 0.000 0.462 201 I N 3.591 124.387 120.570 0.377 0.000 2.533 201 I HA 0.379 4.549 4.170 0.000 0.000 0.290 201 I C -0.776 175.284 176.117 -0.096 0.000 1.056 201 I CA -0.931 60.447 61.300 0.131 0.000 1.057 201 I CB 1.576 39.603 38.000 0.046 0.000 1.240 201 I HN 0.680 nan 8.210 nan 0.000 0.423 202 c N 3.698 122.000 118.600 -0.498 0.000 2.365 202 c HA 0.570 5.140 4.570 0.000 0.000 0.351 202 c C -0.284 173.504 174.090 -0.504 0.000 1.240 202 c CA -0.631 55.093 56.329 -1.008 0.000 2.062 202 c CB 0.540 42.141 42.510 -1.515 0.000 2.387 202 c HN 0.735 nan 8.230 nan 0.000 0.537 203 N N 3.216 121.654 118.700 -0.437 0.000 2.621 203 N HA 0.327 5.067 4.740 0.000 0.000 0.237 203 N C -0.789 174.586 175.510 -0.225 0.000 0.997 203 N CA -0.181 52.720 53.050 -0.249 0.000 0.918 203 N CB 1.712 40.101 38.487 -0.164 0.000 1.122 203 N HN 0.640 nan 8.380 nan 0.000 0.510 204 V N 2.373 122.164 119.914 -0.205 0.000 2.498 204 V HA 0.238 4.358 4.120 0.000 0.000 0.279 204 V C 0.297 176.313 176.094 -0.131 0.000 1.048 204 V CA -0.479 61.715 62.300 -0.177 0.000 0.967 204 V CB 1.038 32.751 31.823 -0.183 0.000 0.988 204 V HN 0.562 nan 8.190 nan 0.000 0.473 205 N N 2.225 120.855 118.700 -0.117 0.000 2.577 205 N HA 0.226 4.966 4.740 0.000 0.000 0.275 205 N C -1.008 174.461 175.510 -0.068 0.000 1.091 205 N CA -0.531 52.468 53.050 -0.085 0.000 0.843 205 N CB 0.719 39.158 38.487 -0.081 0.000 1.295 205 N HN 0.751 nan 8.380 nan 0.000 0.530 206 H N 2.457 121.429 119.070 -0.163 0.000 2.818 206 H HA 0.344 4.900 4.556 0.000 0.000 0.269 206 H C 0.910 176.182 175.328 -0.093 0.000 1.277 206 H CA -0.154 55.796 56.048 -0.164 0.000 1.290 206 H CB 0.637 30.280 29.762 -0.198 0.000 1.479 206 H HN 0.405 nan 8.280 nan 0.000 0.507 207 K N 4.176 124.381 120.400 -0.326 0.000 2.034 207 K HA -0.142 4.178 4.320 0.000 0.000 0.214 207 K C -0.835 175.574 176.600 -0.318 0.000 1.051 207 K CA 2.201 58.330 56.287 -0.262 0.000 0.931 207 K CB -0.881 31.505 32.500 -0.189 0.000 0.715 207 K HN 0.518 nan 8.250 nan 0.000 0.446 208 P HA -0.184 nan 4.420 nan 0.000 0.217 208 P C 0.628 177.836 177.300 -0.153 0.000 1.151 208 P CA 1.773 64.686 63.100 -0.311 0.000 0.849 208 P CB 0.017 31.504 31.700 -0.354 0.000 0.787 209 S N -3.048 112.576 115.700 -0.127 0.000 2.583 209 S HA 0.165 4.635 4.470 0.000 0.000 0.239 209 S C 0.459 175.074 174.600 0.024 0.000 0.966 209 S CA -0.505 57.732 58.200 0.061 0.000 0.973 209 S CB -1.163 62.185 63.200 0.246 0.000 0.794 209 S HN -0.047 nan 8.310 nan 0.000 0.463 210 N N 1.902 120.579 118.700 -0.038 0.000 2.702 210 N HA -0.125 4.615 4.740 0.000 0.000 0.255 210 N C -1.000 174.503 175.510 -0.012 0.000 0.983 210 N CA 1.220 54.250 53.050 -0.033 0.000 0.768 210 N CB -1.726 36.748 38.487 -0.022 0.000 0.918 210 N HN 0.567 nan 8.380 nan 0.000 0.540 211 T N 0.739 115.294 114.554 0.003 0.000 2.733 211 T HA 0.324 4.674 4.350 0.000 0.000 0.294 211 T C 0.657 175.341 174.700 -0.026 0.000 0.956 211 T CA -0.380 61.725 62.100 0.007 0.000 0.987 211 T CB 1.610 70.508 68.868 0.050 0.000 0.920 211 T HN 0.113 nan 8.240 nan 0.000 0.470 212 K N 3.409 123.786 120.400 -0.038 0.000 2.616 212 K HA 0.546 4.866 4.320 0.000 0.000 0.241 212 K C -1.495 175.067 176.600 -0.062 0.000 0.961 212 K CA -0.464 55.791 56.287 -0.054 0.000 0.942 212 K CB 0.886 33.357 32.500 -0.047 0.000 1.153 212 K HN 0.355 nan 8.250 nan 0.000 0.452 213 V N 3.598 123.462 119.914 -0.083 0.000 2.448 213 V HA 0.317 4.438 4.120 0.000 0.000 0.295 213 V C -0.828 175.201 176.094 -0.109 0.000 1.025 213 V CA -0.862 61.383 62.300 -0.092 0.000 0.859 213 V CB 1.787 33.545 31.823 -0.109 0.000 0.988 213 V HN 0.697 nan 8.190 nan 0.000 0.431 214 D N 4.554 124.901 120.400 -0.090 0.000 2.427 214 D HA 0.310 4.950 4.640 0.000 0.000 0.226 214 D C -0.302 175.950 176.300 -0.080 0.000 1.076 214 D CA -0.418 53.526 54.000 -0.095 0.000 0.849 214 D CB 1.822 42.582 40.800 -0.067 0.000 1.052 214 D HN 0.202 nan 8.370 nan 0.000 0.515 215 K N 2.235 122.573 120.400 -0.104 0.000 2.235 215 K HA 0.236 4.556 4.320 0.000 0.000 0.266 215 K C -0.331 176.256 176.600 -0.022 0.000 0.980 215 K CA -0.647 55.603 56.287 -0.062 0.000 0.849 215 K CB 1.752 34.206 32.500 -0.077 0.000 1.098 215 K HN 0.267 nan 8.250 nan 0.000 0.445 216 R N 3.873 124.387 120.500 0.024 0.000 2.202 216 R HA 0.220 4.561 4.340 0.000 0.000 0.334 216 R C -1.016 175.353 176.300 0.115 0.000 1.036 216 R CA -0.372 55.770 56.100 0.070 0.000 0.878 216 R CB 0.498 30.830 30.300 0.054 0.000 1.067 216 R HN 0.233 nan 8.270 nan 0.000 0.457 217 V N 6.420 126.448 119.914 0.190 0.000 2.320 217 V HA 0.164 4.284 4.120 0.000 0.000 0.265 217 V C 0.180 176.401 176.094 0.211 0.000 1.048 217 V CA -0.383 62.049 62.300 0.219 0.000 0.865 217 V CB 0.837 32.853 31.823 0.323 0.000 1.043 217 V HN 0.737 nan 8.190 nan 0.000 0.474 218 E N 5.391 125.681 120.200 0.150 0.000 2.227 218 E HA 0.681 5.031 4.350 0.000 0.000 0.268 218 E C -2.872 173.791 176.600 0.104 0.000 0.907 218 E CA -2.422 54.055 56.400 0.129 0.000 0.786 218 E CB 1.611 31.368 29.700 0.094 0.000 1.191 218 E HN 0.309 nan 8.360 nan 0.000 0.411 219 P HA -0.020 nan 4.420 nan 0.000 0.270 219 P C -0.859 176.476 177.300 0.058 0.000 1.221 219 P CA -0.109 63.034 63.100 0.071 0.000 0.788 219 P CB 0.393 32.132 31.700 0.065 0.000 0.904 220 K N 0.373 120.801 120.400 0.047 0.000 2.127 220 K HA 0.580 4.900 4.320 0.000 0.000 0.240 220 K C 0.295 176.915 176.600 0.033 0.000 1.024 220 K CA -0.380 55.931 56.287 0.040 0.000 0.918 220 K CB 0.225 32.745 32.500 0.034 0.000 1.108 220 K HN 0.559 nan 8.250 nan 0.000 0.485 221 S N 0.000 115.717 115.700 0.028 0.000 2.498 221 S HA 0.000 4.470 4.470 0.000 0.000 0.327 221 S CA 0.000 58.214 58.200 0.023 0.000 1.107 221 S CB 0.000 63.212 63.200 0.021 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517