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 1qyg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLQESGGG LVQPGGSMKL ScAASGFTFS DAWVDWVRQS PGKGLEWVAE DATA SEQUENCE IANNHATKYT ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTSVPQLGF DATA SEQUENCE AYWGQGTLVT VSAASTTPPS VYPLAPGSGG AXXXGSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSGX VHTFPAVLQS DXXLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTQVD KKIXXVPK 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 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 3.878 123.736 119.914 -0.093 0.000 2.488 2 V HA 0.684 4.808 4.120 0.005 0.000 0.277 2 V C 0.337 176.376 176.094 -0.091 0.000 1.046 2 V CA 0.721 62.918 62.300 -0.172 0.000 0.986 2 V CB 0.960 32.390 31.823 -0.655 0.000 0.989 2 V HN 0.806 nan 8.190 nan 0.000 0.475 3 T N 3.163 117.727 114.554 0.017 0.000 2.894 3 T HA 0.765 5.118 4.350 0.005 0.000 0.309 3 T C -1.124 173.645 174.700 0.115 0.000 1.208 3 T CA -0.794 61.331 62.100 0.042 0.000 1.016 3 T CB 1.629 70.515 68.868 0.030 0.000 1.192 3 T HN 0.324 nan 8.240 nan 0.000 0.491 4 L N 1.234 122.519 121.223 0.103 0.000 2.410 4 L HA 0.635 4.978 4.340 0.005 0.000 0.270 4 L C -0.732 176.180 176.870 0.069 0.000 0.983 4 L CA -0.668 54.234 54.840 0.103 0.000 0.822 4 L CB 2.374 44.498 42.059 0.109 0.000 1.285 4 L HN 0.795 nan 8.230 nan 0.000 0.409 5 Q N 2.620 122.443 119.800 0.038 0.000 2.303 5 Q HA 0.363 4.707 4.340 0.005 0.000 0.267 5 Q C -1.299 174.733 176.000 0.054 0.000 1.011 5 Q CA -0.692 55.139 55.803 0.047 0.000 0.740 5 Q CB 2.053 30.807 28.738 0.027 0.000 1.250 5 Q HN 0.520 nan 8.270 nan 0.000 0.458 6 E N 1.146 121.405 120.200 0.099 0.000 2.349 6 E HA 0.464 4.817 4.350 0.005 0.000 0.265 6 E C -0.777 175.889 176.600 0.111 0.000 1.064 6 E CA 0.023 56.520 56.400 0.162 0.000 0.886 6 E CB 1.494 31.341 29.700 0.246 0.000 1.036 6 E HN 0.629 nan 8.360 nan 0.000 0.413 7 S N -0.364 115.401 115.700 0.107 0.000 2.625 7 S HA 0.730 5.203 4.470 0.005 0.000 0.271 7 S C 0.556 175.171 174.600 0.026 0.000 1.161 7 S CA -0.482 57.748 58.200 0.050 0.000 0.820 7 S CB 1.584 64.805 63.200 0.036 0.000 1.137 7 S HN 0.981 nan 8.310 nan 0.000 0.470 8 G N -0.666 108.126 108.800 -0.015 0.000 2.176 8 G HA2 0.046 4.009 3.960 0.005 0.000 0.232 8 G HA3 0.046 4.009 3.960 0.005 0.000 0.232 8 G C 0.627 175.465 174.900 -0.104 0.000 0.986 8 G CA 0.255 45.323 45.100 -0.055 0.000 0.643 8 G HN 1.421 nan 8.290 nan 0.000 0.522 9 G N -0.814 107.929 108.800 -0.094 0.000 2.531 9 G HA2 0.872 4.835 3.960 0.005 0.000 0.253 9 G HA3 0.872 4.835 3.960 0.005 0.000 0.253 9 G C 0.879 175.720 174.900 -0.098 0.000 1.439 9 G CA 1.006 46.031 45.100 -0.125 0.000 1.056 9 G HN 1.977 nan 8.290 nan 0.000 0.555 10 G N -2.010 106.736 108.800 -0.090 0.000 2.352 10 G HA2 0.310 4.273 3.960 0.005 0.000 0.324 10 G HA3 0.310 4.273 3.960 0.005 0.000 0.324 10 G C -0.893 173.969 174.900 -0.065 0.000 1.249 10 G CA -0.159 44.894 45.100 -0.078 0.000 1.053 10 G HN 1.401 nan 8.290 nan 0.000 0.492 11 L N 0.051 121.247 121.223 -0.045 0.000 2.426 11 L HA 0.764 5.108 4.340 0.005 0.000 0.271 11 L C 0.418 177.288 176.870 0.000 0.000 1.169 11 L CA -0.008 54.832 54.840 -0.001 0.000 0.836 11 L CB 1.291 43.376 42.059 0.042 0.000 1.112 11 L HN 1.507 nan 8.230 nan 0.000 0.465 12 V N 4.666 124.588 119.914 0.014 0.000 2.888 12 V HA 0.402 4.525 4.120 0.005 0.000 0.309 12 V C -0.750 175.358 176.094 0.024 0.000 1.114 12 V CA -0.768 61.530 62.300 -0.004 0.000 0.940 12 V CB 2.153 33.948 31.823 -0.047 0.000 1.021 12 V HN 0.945 nan 8.190 nan 0.000 0.426 13 Q N 6.642 126.452 119.800 0.017 0.000 2.337 13 Q HA 0.366 4.709 4.340 0.005 0.000 0.270 13 Q C -2.487 173.527 176.000 0.022 0.000 1.002 13 Q CA -0.773 55.045 55.803 0.025 0.000 0.888 13 Q CB 1.207 29.952 28.738 0.012 0.000 1.222 13 Q HN 0.534 nan 8.270 nan 0.000 0.400 14 P HA 0.075 nan 4.420 nan 0.000 0.266 14 P C 0.175 177.486 177.300 0.020 0.000 1.195 14 P CA 1.204 64.323 63.100 0.031 0.000 0.768 14 P CB 0.656 32.375 31.700 0.032 0.000 0.838 15 G N 1.515 110.327 108.800 0.021 0.000 2.189 15 G HA2 -0.213 3.750 3.960 0.005 0.000 0.267 15 G HA3 -0.213 3.750 3.960 0.005 0.000 0.267 15 G C 0.705 175.607 174.900 0.004 0.000 0.975 15 G CA 0.223 45.331 45.100 0.013 0.000 0.644 15 G HN 0.878 nan 8.290 nan 0.000 0.537 16 G N -0.881 107.918 108.800 -0.002 0.000 2.510 16 G HA2 0.629 4.592 3.960 0.005 0.000 0.280 16 G HA3 0.629 4.592 3.960 0.005 0.000 0.280 16 G C -0.048 174.831 174.900 -0.035 0.000 1.386 16 G CA 0.614 45.703 45.100 -0.017 0.000 1.047 16 G HN 0.850 nan 8.290 nan 0.000 0.527 17 S N -0.966 114.699 115.700 -0.057 0.000 2.599 17 S HA 0.723 5.197 4.470 0.005 0.000 0.294 17 S C -0.583 173.942 174.600 -0.125 0.000 1.094 17 S CA -0.477 57.669 58.200 -0.092 0.000 0.931 17 S CB 1.643 64.794 63.200 -0.081 0.000 1.093 17 S HN 0.786 nan 8.310 nan 0.000 0.488 18 M N 2.498 121.986 119.600 -0.188 0.000 2.373 18 M HA 0.474 4.957 4.480 0.005 0.000 0.290 18 M C -2.279 173.856 176.300 -0.275 0.000 1.143 18 M CA -0.459 54.714 55.300 -0.211 0.000 0.949 18 M CB 1.626 34.086 32.600 -0.234 0.000 1.756 18 M HN 0.533 nan 8.290 nan 0.000 0.494 19 K N 5.223 125.491 120.400 -0.220 0.000 2.307 19 K HA 0.648 4.971 4.320 0.005 0.000 0.263 19 K C -1.749 174.730 176.600 -0.202 0.000 0.973 19 K CA -0.602 55.551 56.287 -0.222 0.000 0.846 19 K CB 1.242 33.660 32.500 -0.137 0.000 1.100 19 K HN 0.849 nan 8.250 nan 0.000 0.438 20 L N 2.160 123.190 121.223 -0.321 0.000 2.379 20 L HA 0.411 4.754 4.340 0.005 0.000 0.269 20 L C 0.087 176.961 176.870 0.007 0.000 1.084 20 L CA -0.700 53.983 54.840 -0.261 0.000 0.802 20 L CB 1.806 43.484 42.059 -0.635 0.000 1.175 20 L HN 0.617 nan 8.230 nan 0.000 0.448 21 S N 0.167 115.962 115.700 0.159 0.000 2.600 21 S HA 0.599 5.073 4.470 0.005 0.000 0.300 21 S C -1.247 173.488 174.600 0.225 0.000 1.087 21 S CA -0.552 57.766 58.200 0.197 0.000 0.965 21 S CB 2.155 65.464 63.200 0.182 0.000 1.089 21 S HN 0.720 nan 8.310 nan 0.000 0.496 22 c N 2.454 121.069 118.600 0.025 0.000 2.705 22 c HA 0.787 5.360 4.570 0.005 0.000 0.369 22 c C -0.494 173.489 174.090 -0.178 0.000 1.069 22 c CA -0.401 55.913 56.329 -0.026 0.000 1.260 22 c CB -0.600 41.852 42.510 -0.097 0.000 1.764 22 c HN 0.971 nan 8.230 nan 0.000 0.469 23 A N 4.577 127.318 122.820 -0.132 0.000 2.276 23 A HA 0.855 5.178 4.320 0.005 0.000 0.316 23 A C 0.191 177.677 177.584 -0.163 0.000 1.229 23 A CA 0.209 52.128 52.037 -0.197 0.000 0.851 23 A CB 0.789 19.714 19.000 -0.125 0.000 1.165 23 A HN 1.925 nan 8.150 nan 0.000 0.513 24 A N 2.207 124.850 122.820 -0.295 0.000 2.312 24 A HA 0.883 5.206 4.320 0.005 0.000 0.328 24 A C 0.253 177.717 177.584 -0.201 0.000 1.158 24 A CA 0.152 52.094 52.037 -0.158 0.000 0.821 24 A CB 0.756 19.656 19.000 -0.167 0.000 1.170 24 A HN 2.207 nan 8.150 nan 0.000 0.490 25 S N -0.421 115.231 115.700 -0.079 0.000 2.565 25 S HA 0.666 5.140 4.470 0.005 0.000 0.269 25 S C 0.269 174.872 174.600 0.006 0.000 1.153 25 S CA 0.278 58.416 58.200 -0.103 0.000 0.835 25 S CB 0.985 64.145 63.200 -0.066 0.000 1.122 25 S HN 2.666 nan 8.310 nan 0.000 0.462 26 G N 0.371 109.160 108.800 -0.018 0.000 2.157 26 G HA2 -0.055 3.908 3.960 0.005 0.000 0.239 26 G HA3 -0.055 3.908 3.960 0.005 0.000 0.239 26 G C -0.194 174.797 174.900 0.152 0.000 0.982 26 G CA 0.539 45.669 45.100 0.049 0.000 0.650 26 G HN 2.051 nan 8.290 nan 0.000 0.527 27 F N -2.216 117.712 119.950 -0.037 0.000 2.741 27 F HA 0.726 5.256 4.527 0.005 0.000 0.313 27 F C -0.137 175.718 175.800 0.091 0.000 1.153 27 F CA -0.848 57.163 58.000 0.018 0.000 0.931 27 F CB 0.630 39.638 39.000 0.013 0.000 1.335 27 F HN -0.022 nan 8.300 nan 0.000 0.460 28 T N 2.931 117.594 114.554 0.181 0.000 2.987 28 T HA 0.104 4.457 4.350 0.005 0.000 0.288 28 T C 0.540 175.232 174.700 -0.014 0.000 0.981 28 T CA -0.029 62.096 62.100 0.042 0.000 1.031 28 T CB -0.413 68.518 68.868 0.106 0.000 0.976 28 T HN 0.595 nan 8.240 nan 0.000 0.612 29 F N 3.393 123.087 119.950 -0.427 0.000 2.161 29 F HA -0.185 4.345 4.527 0.005 0.000 0.300 29 F C 2.509 178.276 175.800 -0.054 0.000 1.089 29 F CA 1.829 59.602 58.000 -0.378 0.000 1.282 29 F CB -0.202 38.517 39.000 -0.468 0.000 1.010 29 F HN 0.561 nan 8.300 nan 0.000 0.485 30 S N -0.863 114.876 115.700 0.065 0.000 2.442 30 S HA -0.189 4.284 4.470 0.005 0.000 0.236 30 S C 1.547 176.143 174.600 -0.006 0.000 1.007 30 S CA 1.506 59.734 58.200 0.046 0.000 0.965 30 S CB -0.560 62.700 63.200 0.099 0.000 0.773 30 S HN 0.451 nan 8.310 nan 0.000 0.504 31 D N 1.884 122.298 120.400 0.022 0.000 2.305 31 D HA 0.379 5.022 4.640 0.005 0.000 0.206 31 D C 0.939 177.301 176.300 0.103 0.000 0.974 31 D CA 0.692 54.731 54.000 0.065 0.000 0.871 31 D CB -0.136 40.712 40.800 0.079 0.000 0.947 31 D HN 0.587 nan 8.370 nan 0.000 0.516 32 A N 0.392 123.247 122.820 0.059 0.000 2.386 32 A HA 0.269 4.592 4.320 0.005 0.000 0.248 32 A C -0.566 177.132 177.584 0.191 0.000 1.082 32 A CA -0.105 51.999 52.037 0.112 0.000 0.789 32 A CB 0.264 19.381 19.000 0.194 0.000 1.025 32 A HN 0.033 nan 8.150 nan 0.000 0.490 33 W N 0.936 122.185 121.300 -0.084 0.000 2.469 33 W HA 0.542 5.206 4.660 0.006 0.000 0.320 33 W C -0.626 175.855 176.519 -0.064 0.000 1.086 33 W CA -0.625 56.682 57.345 -0.064 0.000 1.211 33 W CB 1.428 30.878 29.460 -0.016 0.000 1.298 33 W HN 0.400 nan 8.180 nan 0.000 0.525 34 V N 3.682 123.673 119.914 0.128 0.000 2.656 34 V HA 0.474 4.597 4.120 0.005 0.000 0.307 34 V C -0.788 175.305 176.094 -0.002 0.000 1.051 34 V CA -0.807 61.496 62.300 0.006 0.000 0.893 34 V CB 1.947 33.740 31.823 -0.050 0.000 0.999 34 V HN 0.359 nan 8.190 nan 0.000 0.426 35 D N 1.395 121.684 120.400 -0.186 0.000 2.523 35 D HA 0.623 5.266 4.640 0.005 0.000 0.236 35 D C -1.471 174.566 176.300 -0.438 0.000 1.094 35 D CA -0.229 53.693 54.000 -0.131 0.000 0.942 35 D CB 1.866 42.621 40.800 -0.075 0.000 1.447 35 D HN 0.470 nan 8.370 nan 0.000 0.479 36 W N 0.570 121.804 121.300 -0.111 0.000 2.632 36 W HA 0.667 5.330 4.660 0.005 0.000 0.328 36 W C -0.913 175.524 176.519 -0.137 0.000 1.044 36 W CA -0.627 56.672 57.345 -0.077 0.000 1.225 36 W CB 1.519 30.999 29.460 0.034 0.000 1.396 36 W HN -0.013 nan 8.180 nan 0.000 0.499 37 V N 3.953 123.970 119.914 0.172 0.000 2.823 37 V HA 0.632 4.755 4.120 0.005 0.000 0.312 37 V C -0.224 176.007 176.094 0.228 0.000 1.072 37 V CA -1.278 61.141 62.300 0.197 0.000 0.937 37 V CB 1.974 33.952 31.823 0.259 0.000 1.013 37 V HN 0.606 nan 8.190 nan 0.000 0.430 38 R N 2.847 123.376 120.500 0.049 0.000 2.888 38 R HA 0.824 5.168 4.340 0.005 0.000 0.266 38 R C -1.127 175.185 176.300 0.021 0.000 1.020 38 R CA -0.940 55.036 56.100 -0.207 0.000 0.963 38 R CB 2.301 32.071 30.300 -0.884 0.000 1.197 38 R HN 0.623 nan 8.270 nan 0.000 0.481 39 Q N 1.304 121.110 119.800 0.009 0.000 2.353 39 Q HA 0.438 4.781 4.340 0.005 0.000 0.268 39 Q C -1.540 174.485 176.000 0.041 0.000 1.045 39 Q CA -0.583 55.282 55.803 0.104 0.000 0.811 39 Q CB 2.162 31.039 28.738 0.231 0.000 1.305 39 Q HN 0.866 nan 8.270 nan 0.000 0.447 40 S N 2.498 118.232 115.700 0.056 0.000 2.618 40 S HA 0.785 5.258 4.470 0.005 0.000 0.277 40 S C -2.899 171.739 174.600 0.063 0.000 1.138 40 S CA -1.480 56.754 58.200 0.056 0.000 0.844 40 S CB 1.742 64.973 63.200 0.051 0.000 1.127 40 S HN 0.468 nan 8.310 nan 0.000 0.474 41 P HA 0.546 nan 4.420 nan 0.000 0.281 41 P C 0.922 178.256 177.300 0.056 0.000 1.252 41 P CA 0.595 63.731 63.100 0.060 0.000 0.778 41 P CB 0.796 32.534 31.700 0.063 0.000 0.895 42 G N 3.064 111.896 108.800 0.052 0.000 2.436 42 G HA2 -0.199 3.764 3.960 0.005 0.000 0.204 42 G HA3 -0.199 3.764 3.960 0.005 0.000 0.204 42 G C 0.686 175.616 174.900 0.051 0.000 1.026 42 G CA 0.143 45.273 45.100 0.049 0.000 0.658 42 G HN 0.559 nan 8.290 nan 0.000 0.499 43 K N 0.609 121.043 120.400 0.057 0.000 2.502 43 K HA 0.510 4.833 4.320 0.005 0.000 0.211 43 K C 1.408 178.051 176.600 0.072 0.000 1.259 43 K CA 0.954 57.279 56.287 0.063 0.000 0.983 43 K CB 1.677 34.217 32.500 0.067 0.000 1.054 43 K HN 1.801 nan 8.250 nan 0.000 0.572 44 G N 2.663 111.506 108.800 0.072 0.000 2.525 44 G HA2 -0.280 3.683 3.960 0.005 0.000 0.248 44 G HA3 -0.280 3.683 3.960 0.005 0.000 0.248 44 G C -0.583 174.379 174.900 0.104 0.000 1.238 44 G CA -0.266 44.881 45.100 0.079 0.000 0.926 44 G HN 0.120 nan 8.290 nan 0.000 0.574 45 L N 1.271 122.568 121.223 0.123 0.000 2.367 45 L HA 0.569 4.912 4.340 0.005 0.000 0.275 45 L C 0.599 177.583 176.870 0.190 0.000 1.129 45 L CA 0.006 54.952 54.840 0.177 0.000 0.839 45 L CB 1.278 43.458 42.059 0.202 0.000 1.133 45 L HN 0.732 nan 8.230 nan 0.000 0.453 46 E N 2.990 123.309 120.200 0.198 0.000 2.241 46 E HA 0.128 4.481 4.350 0.005 0.000 0.263 46 E C -1.491 175.256 176.600 0.244 0.000 0.882 46 E CA -0.829 55.692 56.400 0.202 0.000 0.769 46 E CB 1.333 31.103 29.700 0.117 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 5.660 127.063 121.300 0.171 0.000 2.210 47 W HA 0.188 4.851 4.660 0.004 0.000 0.330 47 W C -0.378 176.250 176.519 0.181 0.000 1.334 47 W CA 0.020 57.481 57.345 0.194 0.000 1.227 47 W CB 0.968 30.559 29.460 0.219 0.000 1.178 47 W HN 0.400 nan 8.180 nan 0.000 0.560 48 V N 4.442 123.876 119.914 -0.800 0.000 2.721 48 V HA 0.511 4.634 4.120 0.005 0.000 0.236 48 V C 0.712 176.169 176.094 -1.062 0.000 1.116 48 V CA 0.886 62.815 62.300 -0.620 0.000 1.148 48 V CB -0.604 31.190 31.823 -0.049 0.000 0.886 48 V HN 0.728 nan 8.190 nan 0.000 0.490 49 A N -0.336 121.896 122.820 -0.979 0.000 2.610 49 A HA 0.777 5.101 4.320 0.005 0.000 0.291 49 A C -1.328 176.259 177.584 0.005 0.000 1.086 49 A CA -0.375 51.306 52.037 -0.593 0.000 0.677 49 A CB 2.003 20.923 19.000 -0.133 0.000 1.278 49 A HN 0.249 nan 8.150 nan 0.000 0.414 50 E N 0.231 120.543 120.200 0.187 0.000 2.343 50 E HA 0.692 5.046 4.350 0.005 0.000 0.278 50 E C -1.695 174.946 176.600 0.069 0.000 0.910 50 E CA -0.497 56.077 56.400 0.290 0.000 0.757 50 E CB 1.974 31.978 29.700 0.506 0.000 1.218 50 E HN 0.778 nan 8.360 nan 0.000 0.435 51 I N 2.500 123.108 120.570 0.063 0.000 3.264 51 I HA 0.581 4.754 4.170 0.005 0.000 0.309 51 I C 1.042 177.072 176.117 -0.146 0.000 1.099 51 I CA 0.200 61.489 61.300 -0.019 0.000 0.989 51 I CB 1.691 39.733 38.000 0.070 0.000 1.250 51 I HN 0.881 nan 8.210 nan 0.000 0.478 52 A N 2.612 125.331 122.820 -0.168 0.000 4.391 52 A HA -0.334 3.989 4.320 0.005 0.000 0.241 52 A C 1.071 178.615 177.584 -0.066 0.000 1.011 52 A CA 2.606 54.602 52.037 -0.069 0.000 1.066 52 A CB -1.815 17.189 19.000 0.006 0.000 1.053 52 A HN 0.832 nan 8.150 nan 0.000 0.519 53 N N -0.328 118.298 118.700 -0.124 0.000 2.376 53 N HA 0.119 4.862 4.740 0.005 0.000 0.249 53 N C 0.343 175.730 175.510 -0.206 0.000 1.140 53 N CA 0.572 53.539 53.050 -0.139 0.000 0.870 53 N CB -0.207 38.174 38.487 -0.176 0.000 1.124 53 N HN 0.745 nan 8.380 nan 0.000 0.505 54 N N 0.929 119.514 118.700 -0.193 0.000 2.741 54 N HA -0.232 4.511 4.740 0.005 0.000 0.250 54 N C -0.935 174.534 175.510 -0.069 0.000 1.115 54 N CA 0.311 53.291 53.050 -0.115 0.000 0.724 54 N CB -1.145 37.313 38.487 -0.047 0.000 1.090 54 N HN 0.520 nan 8.380 nan 0.000 0.558 55 H N -2.730 116.271 119.070 -0.115 0.000 2.731 55 H HA -0.199 4.360 4.556 0.005 0.000 0.305 55 H C 0.761 176.014 175.328 -0.124 0.000 1.132 55 H CA 0.703 56.681 56.048 -0.115 0.000 1.148 55 H CB -1.497 28.245 29.762 -0.033 0.000 1.379 55 H HN 0.549 nan 8.280 nan 0.000 0.398 56 A N 1.014 123.766 122.820 -0.114 0.000 2.425 56 A HA 0.470 4.793 4.320 0.005 0.000 0.242 56 A C 1.048 178.577 177.584 -0.093 0.000 1.077 56 A CA 0.416 52.402 52.037 -0.086 0.000 0.781 56 A CB 0.357 19.277 19.000 -0.133 0.000 1.020 56 A HN 0.509 nan 8.150 nan 0.000 0.494 57 T N -0.185 114.352 114.554 -0.028 0.000 2.912 57 T HA 0.796 5.149 4.350 0.005 0.000 0.288 57 T C -0.725 173.920 174.700 -0.092 0.000 1.030 57 T CA -1.013 61.034 62.100 -0.089 0.000 1.020 57 T CB 1.581 70.433 68.868 -0.026 0.000 1.056 57 T HN 0.538 nan 8.240 nan 0.000 0.480 58 K N 1.073 121.356 120.400 -0.195 0.000 2.502 58 K HA 0.533 4.856 4.320 0.005 0.000 0.257 58 K C -1.774 174.725 176.600 -0.169 0.000 0.938 58 K CA -0.586 55.720 56.287 0.033 0.000 0.819 58 K CB 2.319 34.962 32.500 0.238 0.000 1.333 58 K HN 0.809 nan 8.250 nan 0.000 0.434 59 Y N -0.926 119.542 120.300 0.280 0.000 2.553 59 Y HA 0.312 4.864 4.550 0.004 0.000 0.347 59 Y C 0.665 176.622 175.900 0.096 0.000 1.019 59 Y CA -0.792 57.328 58.100 0.034 0.000 1.032 59 Y CB 2.204 40.666 38.460 0.004 0.000 1.284 59 Y HN 0.463 nan 8.280 nan 0.000 0.466 60 T N 0.602 115.168 114.554 0.021 0.000 2.913 60 T HA 0.051 4.404 4.350 0.005 0.000 0.297 60 T C 1.231 175.993 174.700 0.103 0.000 1.029 60 T CA -0.043 62.156 62.100 0.164 0.000 1.104 60 T CB 0.801 69.712 68.868 0.071 0.000 0.964 60 T HN 0.853 nan 8.240 nan 0.000 0.532 61 E N 1.997 122.268 120.200 0.118 0.000 2.086 61 E HA -0.163 4.190 4.350 0.005 0.000 0.200 61 E C 2.156 178.747 176.600 -0.016 0.000 1.012 61 E CA 2.318 58.751 56.400 0.056 0.000 0.812 61 E CB -0.349 29.387 29.700 0.060 0.000 0.743 61 E HN 0.726 nan 8.360 nan 0.000 0.453 62 S N -0.996 114.682 115.700 -0.038 0.000 2.507 62 S HA -0.096 4.377 4.470 0.005 0.000 0.235 62 S C 1.673 176.142 174.600 -0.218 0.000 0.988 62 S CA 0.910 59.054 58.200 -0.093 0.000 0.944 62 S CB 0.015 63.177 63.200 -0.065 0.000 0.762 62 S HN 0.283 nan 8.310 nan 0.000 0.526 63 V N -3.155 116.579 119.914 -0.300 0.000 3.477 63 V HA 0.422 4.546 4.120 0.005 0.000 0.297 63 V C 0.141 175.988 176.094 -0.413 0.000 1.433 63 V CA -0.768 61.176 62.300 -0.593 0.000 1.052 63 V CB -0.547 30.610 31.823 -1.111 0.000 0.895 63 V HN 0.165 nan 8.190 nan 0.000 0.438 64 K N 1.873 122.135 120.400 -0.230 0.000 2.451 64 K HA 0.434 4.757 4.320 0.005 0.000 0.280 64 K C 1.313 177.780 176.600 -0.221 0.000 1.020 64 K CA 0.956 57.104 56.287 -0.230 0.000 1.008 64 K CB 0.579 33.033 32.500 -0.076 0.000 0.917 64 K HN 0.670 nan 8.250 nan 0.000 0.478 65 G N 2.824 111.458 108.800 -0.276 0.000 2.241 65 G HA2 -0.314 3.649 3.960 0.005 0.000 0.244 65 G HA3 -0.314 3.649 3.960 0.005 0.000 0.244 65 G C 0.973 175.794 174.900 -0.131 0.000 0.998 65 G CA 0.171 45.166 45.100 -0.174 0.000 0.621 65 G HN 0.660 nan 8.290 nan 0.000 0.519 66 R N -1.225 119.193 120.500 -0.137 0.000 2.195 66 R HA 0.379 4.722 4.340 0.005 0.000 0.197 66 R C 0.197 176.626 176.300 0.216 0.000 0.990 66 R CA 0.384 56.485 56.100 0.002 0.000 1.048 66 R CB 0.311 30.590 30.300 -0.034 0.000 0.997 66 R HN 0.270 nan 8.270 nan 0.000 0.502 67 F N 0.621 120.453 119.950 -0.196 0.000 2.492 67 F HA 0.414 4.945 4.527 0.005 0.000 0.327 67 F C 0.143 175.815 175.800 -0.213 0.000 1.079 67 F CA -1.208 56.699 58.000 -0.154 0.000 0.967 67 F CB 2.010 40.970 39.000 -0.066 0.000 1.169 67 F HN -0.314 nan 8.300 nan 0.000 0.472 68 T N 4.016 118.654 114.554 0.140 0.000 2.881 68 T HA 0.485 4.838 4.350 0.005 0.000 0.291 68 T C -0.550 174.315 174.700 0.276 0.000 0.990 68 T CA -0.392 61.822 62.100 0.191 0.000 0.976 68 T CB 1.527 70.443 68.868 0.081 0.000 0.970 68 T HN 0.491 nan 8.240 nan 0.000 0.438 69 I N 3.465 124.303 120.570 0.448 0.000 2.428 69 I HA 0.702 4.875 4.170 0.005 0.000 0.296 69 I C -0.051 176.225 176.117 0.265 0.000 0.985 69 I CA -0.000 61.485 61.300 0.309 0.000 1.260 69 I CB 0.920 39.089 38.000 0.282 0.000 1.389 69 I HN 0.823 nan 8.210 nan 0.000 0.484 70 S N 6.876 122.756 115.700 0.299 0.000 2.625 70 S HA 0.740 5.213 4.470 0.005 0.000 0.271 70 S C -1.037 173.782 174.600 0.364 0.000 1.161 70 S CA -1.032 57.326 58.200 0.262 0.000 0.820 70 S CB 2.156 65.478 63.200 0.203 0.000 1.137 70 S HN 0.888 nan 8.310 nan 0.000 0.470 71 R N -0.059 120.623 120.500 0.303 0.000 2.707 71 R HA 0.712 5.055 4.340 0.005 0.000 0.272 71 R C -2.327 174.156 176.300 0.305 0.000 1.011 71 R CA -0.683 55.629 56.100 0.353 0.000 0.893 71 R CB 1.626 32.143 30.300 0.362 0.000 1.233 71 R HN 0.603 nan 8.270 nan 0.000 0.464 72 D N 1.089 121.684 120.400 0.324 0.000 2.389 72 D HA 0.184 4.827 4.640 0.005 0.000 0.256 72 D C -0.413 175.989 176.300 0.170 0.000 1.239 72 D CA -0.426 53.708 54.000 0.224 0.000 0.925 72 D CB 1.461 42.413 40.800 0.253 0.000 1.145 72 D HN 0.503 nan 8.370 nan 0.000 0.542 73 D N 0.940 121.474 120.400 0.222 0.000 2.219 73 D HA -0.153 4.490 4.640 0.005 0.000 0.205 73 D C 1.924 178.287 176.300 0.104 0.000 0.970 73 D CA 1.015 55.168 54.000 0.255 0.000 0.851 73 D CB 0.173 41.134 40.800 0.268 0.000 0.943 73 D HN 0.491 nan 8.370 nan 0.000 0.488 74 S N -0.004 115.739 115.700 0.071 0.000 2.453 74 S HA -0.062 4.412 4.470 0.005 0.000 0.231 74 S C 1.472 176.064 174.600 -0.014 0.000 1.005 74 S CA 0.609 58.826 58.200 0.029 0.000 0.949 74 S CB -0.034 63.184 63.200 0.030 0.000 0.774 74 S HN 0.147 nan 8.310 nan 0.000 0.510 75 K N 0.882 121.261 120.400 -0.034 0.000 2.373 75 K HA 0.318 4.641 4.320 0.005 0.000 0.202 75 K C -0.153 176.293 176.600 -0.256 0.000 1.025 75 K CA 0.209 56.442 56.287 -0.089 0.000 1.115 75 K CB 0.381 32.866 32.500 -0.025 0.000 0.858 75 K HN 0.251 nan 8.250 nan 0.000 0.525 76 S N 1.271 116.752 115.700 -0.365 0.000 3.550 76 S HA -0.134 4.340 4.470 0.005 0.000 0.372 76 S C -0.488 173.274 174.600 -1.397 0.000 0.966 76 S CA 0.534 58.161 58.200 -0.955 0.000 1.229 76 S CB -1.130 61.701 63.200 -0.615 0.000 0.917 76 S HN 0.328 nan 8.310 nan 0.000 0.496 77 S N -0.319 114.763 115.700 -1.031 0.000 2.569 77 S HA 0.794 5.267 4.470 0.005 0.000 0.280 77 S C -0.411 173.918 174.600 -0.451 0.000 1.111 77 S CA -0.558 57.194 58.200 -0.747 0.000 0.887 77 S CB 2.484 65.371 63.200 -0.521 0.000 1.095 77 S HN 0.525 nan 8.310 nan 0.000 0.476 78 V N 2.591 122.268 119.914 -0.394 0.000 2.914 78 V HA 0.799 4.922 4.120 0.005 0.000 0.314 78 V C -2.182 173.748 176.094 -0.274 0.000 1.084 78 V CA -0.421 61.840 62.300 -0.064 0.000 0.963 78 V CB 1.687 33.637 31.823 0.213 0.000 1.025 78 V HN 0.899 nan 8.190 nan 0.000 0.432 79 Y N 4.425 124.957 120.300 0.387 0.000 2.576 79 Y HA 0.778 5.331 4.550 0.005 0.000 0.346 79 Y C -0.680 175.305 175.900 0.141 0.000 1.018 79 Y CA -0.966 57.294 58.100 0.266 0.000 1.050 79 Y CB 2.143 40.658 38.460 0.090 0.000 1.280 79 Y HN 0.589 nan 8.280 nan 0.000 0.474 80 L N 2.569 123.707 121.223 -0.142 0.000 2.415 80 L HA 0.496 4.839 4.340 0.005 0.000 0.268 80 L C -0.970 175.643 176.870 -0.430 0.000 0.984 80 L CA -0.546 53.999 54.840 -0.492 0.000 0.853 80 L CB 1.369 42.631 42.059 -1.327 0.000 1.215 80 L HN 0.696 nan 8.230 nan 0.000 0.419 81 Q N 4.265 123.917 119.800 -0.247 0.000 2.230 81 Q HA 0.848 5.192 4.340 0.005 0.000 0.248 81 Q C -1.807 173.974 176.000 -0.365 0.000 0.915 81 Q CA 0.022 55.676 55.803 -0.249 0.000 0.900 81 Q CB 1.392 30.058 28.738 -0.121 0.000 1.229 81 Q HN 0.734 nan 8.270 nan 0.000 0.439 82 L N 2.662 123.927 121.223 0.070 0.000 2.643 82 L HA 0.555 4.899 4.340 0.005 0.000 0.256 82 L C -0.987 175.930 176.870 0.078 0.000 0.931 82 L CA -0.584 54.315 54.840 0.099 0.000 0.895 82 L CB 2.324 44.407 42.059 0.041 0.000 1.430 82 L HN 0.708 nan 8.230 nan 0.000 0.419 83 R N 0.575 121.131 120.500 0.095 0.000 2.888 83 R HA 0.700 5.043 4.340 0.005 0.000 0.266 83 R C 0.574 176.924 176.300 0.083 0.000 1.020 83 R CA -0.310 55.832 56.100 0.071 0.000 0.963 83 R CB 1.591 31.925 30.300 0.056 0.000 1.197 83 R HN 0.712 nan 8.270 nan 0.000 0.481 84 A N 1.087 123.949 122.820 0.069 0.000 1.972 84 A HA -0.202 4.121 4.320 0.005 0.000 0.219 84 A C 1.705 179.342 177.584 0.089 0.000 1.169 84 A CA 1.872 53.956 52.037 0.079 0.000 0.635 84 A CB -0.645 18.395 19.000 0.066 0.000 0.810 84 A HN 0.894 nan 8.150 nan 0.000 0.446 85 E N -0.485 119.762 120.200 0.078 0.000 2.472 85 E HA -0.172 4.181 4.350 0.005 0.000 0.200 85 E C 0.132 176.801 176.600 0.115 0.000 1.046 85 E CA 1.090 57.537 56.400 0.078 0.000 0.871 85 E CB -0.247 29.485 29.700 0.052 0.000 0.806 85 E HN 0.492 nan 8.360 nan 0.000 0.533 86 D N 1.045 121.540 120.400 0.159 0.000 2.339 86 D HA 0.018 4.661 4.640 0.005 0.000 0.217 86 D C -0.040 176.439 176.300 0.298 0.000 1.050 86 D CA 0.334 54.498 54.000 0.274 0.000 0.856 86 D CB 0.320 41.318 40.800 0.331 0.000 0.922 86 D HN 0.043 nan 8.370 nan 0.000 0.518 87 T N 0.661 115.331 114.554 0.194 0.000 2.916 87 T HA 0.478 4.831 4.350 0.005 0.000 0.303 87 T C 0.587 175.395 174.700 0.181 0.000 1.025 87 T CA 0.210 62.418 62.100 0.181 0.000 1.142 87 T CB 1.312 70.259 68.868 0.131 0.000 0.947 87 T HN 0.251 nan 8.240 nan 0.000 0.544 88 G N 1.946 110.871 108.800 0.207 0.000 2.320 88 G HA2 0.344 4.307 3.960 0.005 0.000 0.297 88 G HA3 0.344 4.307 3.960 0.005 0.000 0.297 88 G C -1.749 173.221 174.900 0.117 0.000 1.344 88 G CA -1.017 44.142 45.100 0.099 0.000 0.851 88 G HN 0.592 nan 8.290 nan 0.000 0.567 89 I N 0.528 121.081 120.570 -0.030 0.000 2.365 89 I HA 0.381 4.554 4.170 0.005 0.000 0.291 89 I C -0.701 175.243 176.117 -0.288 0.000 1.004 89 I CA -0.539 60.686 61.300 -0.125 0.000 1.311 89 I CB 0.803 38.626 38.000 -0.295 0.000 1.401 89 I HN 0.361 nan 8.210 nan 0.000 0.491 90 Y N 5.726 125.871 120.300 -0.258 0.000 2.341 90 Y HA 0.449 5.002 4.550 0.005 0.000 0.337 90 Y C -0.436 175.426 175.900 -0.064 0.000 1.014 90 Y CA -0.438 57.630 58.100 -0.054 0.000 1.111 90 Y CB 1.332 39.831 38.460 0.064 0.000 1.194 90 Y HN 0.313 nan 8.280 nan 0.000 0.462 91 Y N 1.241 121.801 120.300 0.433 0.000 2.429 91 Y HA 0.446 4.999 4.550 0.005 0.000 0.342 91 Y C -0.091 175.780 175.900 -0.048 0.000 1.004 91 Y CA -1.238 57.028 58.100 0.278 0.000 1.075 91 Y CB 1.468 40.156 38.460 0.380 0.000 1.214 91 Y HN 0.614 nan 8.280 nan 0.000 0.455 92 c N 2.784 121.229 118.600 -0.258 0.000 2.435 92 c HA 0.781 5.354 4.570 0.005 0.000 0.375 92 c C 0.202 173.986 174.090 -0.510 0.000 1.281 92 c CA 0.240 56.049 56.329 -0.868 0.000 1.963 92 c CB -0.528 41.573 42.510 -0.680 0.000 2.490 92 c HN 0.906 nan 8.230 nan 0.000 0.557 93 T N 3.161 117.288 114.554 -0.712 0.000 2.894 93 T HA 0.743 5.097 4.350 0.005 0.000 0.309 93 T C -0.821 173.536 174.700 -0.572 0.000 1.208 93 T CA -0.202 61.402 62.100 -0.827 0.000 1.016 93 T CB 1.550 69.328 68.868 -1.818 0.000 1.192 93 T HN 1.107 nan 8.240 nan 0.000 0.491 94 S N 1.282 116.765 115.700 -0.362 0.000 2.599 94 S HA 0.777 5.250 4.470 0.005 0.000 0.287 94 S C -1.209 173.331 174.600 -0.100 0.000 1.105 94 S CA -0.754 57.366 58.200 -0.133 0.000 0.899 94 S CB 1.674 64.898 63.200 0.040 0.000 1.100 94 S HN 0.610 nan 8.310 nan 0.000 0.482 95 V N 3.281 123.194 119.914 -0.001 0.000 2.275 95 V HA 0.376 4.500 4.120 0.005 0.000 0.272 95 V C -1.540 174.494 176.094 -0.100 0.000 1.028 95 V CA -1.669 60.584 62.300 -0.079 0.000 0.810 95 V CB 1.091 32.863 31.823 -0.085 0.000 1.043 95 V HN 0.834 nan 8.190 nan 0.000 0.453 96 P HA -0.023 nan 4.420 nan 0.000 0.225 96 P C 0.305 177.590 177.300 -0.026 0.000 1.156 96 P CA 0.864 63.960 63.100 -0.006 0.000 0.787 96 P CB 0.817 32.511 31.700 -0.010 0.000 0.802 97 Q N -1.780 117.942 119.800 -0.131 0.000 2.575 97 Q HA 0.452 4.795 4.340 0.005 0.000 0.290 97 Q C -1.612 174.252 176.000 -0.227 0.000 0.963 97 Q CA -0.939 54.780 55.803 -0.139 0.000 0.783 97 Q CB 0.752 29.442 28.738 -0.079 0.000 1.467 97 Q HN -0.101 nan 8.270 nan 0.000 0.402 98 L N 1.884 122.966 121.223 -0.236 0.000 2.540 98 L HA 0.469 4.812 4.340 0.005 0.000 0.276 98 L C 0.478 177.211 176.870 -0.228 0.000 1.212 98 L CA 2.190 56.859 54.840 -0.284 0.000 0.893 98 L CB 0.026 41.945 42.059 -0.233 0.000 1.138 98 L HN 0.752 nan 8.230 nan 0.000 0.491 99 G N 3.865 112.510 108.800 -0.258 0.000 2.643 99 G HA2 -0.250 3.714 3.960 0.005 0.000 0.280 99 G HA3 -0.250 3.714 3.960 0.005 0.000 0.280 99 G C -0.324 174.459 174.900 -0.196 0.000 1.120 99 G CA -0.405 44.570 45.100 -0.209 0.000 1.165 99 G HN 0.453 nan 8.290 nan 0.000 0.540 100 F N 0.892 120.768 119.950 -0.124 0.000 2.541 100 F HA 0.482 5.012 4.527 0.005 0.000 0.347 100 F C 1.577 177.296 175.800 -0.135 0.000 1.242 100 F CA -0.654 57.218 58.000 -0.213 0.000 1.123 100 F CB 0.386 39.266 39.000 -0.200 0.000 1.354 100 F HN 0.458 nan 8.300 nan 0.000 0.621 101 A N 3.005 125.716 122.820 -0.181 0.000 1.975 101 A HA 0.006 4.329 4.320 0.005 0.000 0.215 101 A C -0.093 177.297 177.584 -0.323 0.000 1.170 101 A CA 0.984 52.786 52.037 -0.392 0.000 0.656 101 A CB -0.188 18.263 19.000 -0.915 0.000 0.821 101 A HN 0.407 nan 8.150 nan 0.000 0.449 102 Y N -2.486 117.760 120.300 -0.089 0.000 2.409 102 Y HA 0.554 5.107 4.550 0.005 0.000 0.343 102 Y C -0.982 174.879 175.900 -0.065 0.000 0.973 102 Y CA -1.888 56.172 58.100 -0.067 0.000 1.064 102 Y CB 0.863 39.121 38.460 -0.337 0.000 1.207 102 Y HN 0.270 nan 8.280 nan 0.000 0.452 103 W N 0.651 121.985 121.300 0.057 0.000 2.844 103 W HA 0.703 5.366 4.660 0.006 0.000 0.340 103 W C 0.408 176.945 176.519 0.031 0.000 1.093 103 W CA -1.242 56.097 57.345 -0.010 0.000 1.212 103 W CB 1.670 31.082 29.460 -0.080 0.000 1.422 103 W HN 0.723 nan 8.180 nan 0.000 0.515 104 G N 0.748 109.707 108.800 0.266 0.000 2.588 104 G HA2 0.103 4.066 3.960 0.005 0.000 0.278 104 G HA3 0.103 4.066 3.960 0.005 0.000 0.278 104 G C 0.417 175.503 174.900 0.309 0.000 1.307 104 G CA -0.244 44.992 45.100 0.227 0.000 1.016 104 G HN 0.455 nan 8.290 nan 0.000 0.503 105 Q N -0.437 119.507 119.800 0.240 0.000 2.378 105 Q HA 0.176 4.520 4.340 0.005 0.000 0.205 105 Q C 1.247 177.441 176.000 0.325 0.000 0.954 105 Q CA 0.967 56.914 55.803 0.240 0.000 0.901 105 Q CB 0.168 28.990 28.738 0.139 0.000 0.981 105 Q HN 1.115 nan 8.270 nan 0.000 0.483 106 G N 0.534 109.516 108.800 0.302 0.000 2.712 106 G HA2 -0.154 3.809 3.960 0.005 0.000 0.686 106 G HA3 -0.154 3.809 3.960 0.005 0.000 0.686 106 G C -0.823 174.089 174.900 0.021 0.000 1.181 106 G CA -0.151 44.973 45.100 0.039 0.000 0.762 106 G HN 0.085 nan 8.290 nan 0.000 0.641 107 T N 0.720 115.268 114.554 -0.008 0.000 2.928 107 T HA 0.560 4.913 4.350 0.005 0.000 0.296 107 T C -0.318 174.391 174.700 0.016 0.000 1.000 107 T CA -0.426 61.688 62.100 0.024 0.000 0.989 107 T CB 1.154 70.051 68.868 0.048 0.000 1.005 107 T HN 1.628 nan 8.240 nan 0.000 0.442 108 L N 6.558 127.778 121.223 -0.005 0.000 2.360 108 L HA 0.659 5.002 4.340 0.005 0.000 0.276 108 L C -0.826 176.045 176.870 0.002 0.000 1.121 108 L CA 0.128 54.975 54.840 0.010 0.000 0.845 108 L CB 0.771 42.821 42.059 -0.016 0.000 1.143 108 L HN 0.476 nan 8.230 nan 0.000 0.452 109 V N 4.682 124.629 119.914 0.055 0.000 2.384 109 V HA 0.486 4.609 4.120 0.005 0.000 0.287 109 V C -0.015 176.103 176.094 0.039 0.000 1.020 109 V CA -0.431 61.859 62.300 -0.016 0.000 0.850 109 V CB 1.672 33.423 31.823 -0.120 0.000 0.987 109 V HN 0.870 nan 8.190 nan 0.000 0.436 110 T N 4.552 119.112 114.554 0.009 0.000 2.791 110 T HA 0.428 4.782 4.350 0.005 0.000 0.288 110 T C -0.357 174.383 174.700 0.066 0.000 0.999 110 T CA -0.329 61.797 62.100 0.044 0.000 0.952 110 T CB 1.435 70.297 68.868 -0.009 0.000 0.938 110 T HN 0.295 nan 8.240 nan 0.000 0.444 111 V N 3.693 123.663 119.914 0.092 0.000 2.304 111 V HA 0.677 4.800 4.120 0.005 0.000 0.269 111 V C 0.129 176.294 176.094 0.119 0.000 1.036 111 V CA -0.210 62.141 62.300 0.085 0.000 0.840 111 V CB 0.795 32.667 31.823 0.081 0.000 1.036 111 V HN 0.906 nan 8.190 nan 0.000 0.466 112 S N 3.400 119.182 115.700 0.136 0.000 2.535 112 S HA 0.648 5.121 4.470 0.005 0.000 0.272 112 S C 0.541 175.214 174.600 0.122 0.000 1.149 112 S CA 0.221 58.518 58.200 0.161 0.000 0.888 112 S CB 2.026 65.424 63.200 0.329 0.000 1.110 112 S HN 0.827 nan 8.310 nan 0.000 0.463 113 A N 2.503 125.360 122.820 0.062 0.000 2.238 113 A HA 0.647 4.970 4.320 0.005 0.000 0.208 113 A C 1.132 178.718 177.584 0.004 0.000 1.177 113 A CA 0.722 52.778 52.037 0.031 0.000 0.804 113 A CB -0.734 18.270 19.000 0.005 0.000 0.823 113 A HN 1.279 nan 8.150 nan 0.000 0.482 114 A N 0.565 123.363 122.820 -0.036 0.000 2.406 114 A HA 0.519 4.842 4.320 0.005 0.000 0.243 114 A C 0.841 178.417 177.584 -0.014 0.000 1.082 114 A CA 0.376 52.295 52.037 -0.196 0.000 0.786 114 A CB 0.014 18.598 19.000 -0.693 0.000 1.029 114 A HN 0.977 nan 8.150 nan 0.000 0.495 115 S N 0.144 115.832 115.700 -0.021 0.000 2.690 115 S HA 0.600 5.073 4.470 0.005 0.000 0.291 115 S C 0.075 174.832 174.600 0.263 0.000 1.138 115 S CA -0.403 57.869 58.200 0.121 0.000 1.013 115 S CB 0.870 64.110 63.200 0.066 0.000 1.053 115 S HN 0.719 nan 8.310 nan 0.000 0.539 116 T N 2.755 117.463 114.554 0.256 0.000 2.902 116 T HA 0.401 4.755 4.350 0.005 0.000 0.301 116 T C -0.330 174.534 174.700 0.272 0.000 1.012 116 T CA 0.234 62.517 62.100 0.305 0.000 1.151 116 T CB 0.101 69.086 68.868 0.195 0.000 0.946 116 T HN 0.729 nan 8.240 nan 0.000 0.542 117 T N 6.050 120.815 114.554 0.352 0.000 2.971 117 T HA 0.458 4.811 4.350 0.005 0.000 0.304 117 T C -2.622 172.221 174.700 0.238 0.000 1.038 117 T CA -1.204 61.041 62.100 0.243 0.000 1.007 117 T CB 2.094 71.075 68.868 0.189 0.000 1.055 117 T HN 0.307 nan 8.240 nan 0.000 0.451 118 P HA 0.339 nan 4.420 nan 0.000 0.274 118 P C -2.763 174.547 177.300 0.016 0.000 1.246 118 P CA -1.595 61.563 63.100 0.096 0.000 0.795 118 P CB -0.139 31.618 31.700 0.094 0.000 1.006 119 P HA 0.224 nan 4.420 nan 0.000 0.282 119 P C -0.606 176.655 177.300 -0.066 0.000 1.259 119 P CA -0.347 62.732 63.100 -0.035 0.000 0.826 119 P CB 0.936 32.512 31.700 -0.207 0.000 1.064 120 S N 0.033 115.688 115.700 -0.075 0.000 2.549 120 S HA 0.518 4.991 4.470 0.005 0.000 0.297 120 S C -0.348 174.006 174.600 -0.410 0.000 1.115 120 S CA -0.600 57.446 58.200 -0.255 0.000 1.059 120 S CB 1.030 64.105 63.200 -0.208 0.000 1.046 120 S HN 0.218 nan 8.310 nan 0.000 0.506 121 V N 3.383 122.944 119.914 -0.589 0.000 2.531 121 V HA 0.458 4.581 4.120 0.005 0.000 0.301 121 V C -1.725 174.018 176.094 -0.586 0.000 1.034 121 V CA -0.626 61.409 62.300 -0.440 0.000 0.865 121 V CB 1.063 32.730 31.823 -0.261 0.000 0.995 121 V HN 0.836 nan 8.190 nan 0.000 0.424 122 Y N 5.929 126.237 120.300 0.013 0.000 2.338 122 Y HA 0.510 5.064 4.550 0.005 0.000 0.333 122 Y C -2.209 173.715 175.900 0.039 0.000 0.968 122 Y CA -3.013 55.104 58.100 0.028 0.000 1.123 122 Y CB 2.128 40.608 38.460 0.034 0.000 1.165 122 Y HN 0.429 nan 8.280 nan 0.000 0.452 123 P HA 0.148 nan 4.420 nan 0.000 0.271 123 P C -0.843 176.550 177.300 0.155 0.000 1.216 123 P CA 0.040 63.233 63.100 0.155 0.000 0.776 123 P CB 1.468 33.255 31.700 0.144 0.000 0.881 124 L N 2.271 123.577 121.223 0.138 0.000 2.318 124 L HA 0.602 4.945 4.340 0.005 0.000 0.277 124 L C 0.357 177.244 176.870 0.027 0.000 1.008 124 L CA -0.667 54.226 54.840 0.089 0.000 0.846 124 L CB 1.453 43.565 42.059 0.088 0.000 1.220 124 L HN 0.380 nan 8.230 nan 0.000 0.423 125 A N 4.668 127.509 122.820 0.036 0.000 2.340 125 A HA 0.914 5.237 4.320 0.005 0.000 0.331 125 A C -2.540 175.061 177.584 0.029 0.000 1.140 125 A CA -1.683 50.355 52.037 0.001 0.000 0.801 125 A CB 0.852 19.942 19.000 0.149 0.000 1.234 125 A HN 0.399 nan 8.150 nan 0.000 0.469 126 P HA 0.118 nan 4.420 nan 0.000 0.265 126 P C 1.084 178.438 177.300 0.091 0.000 1.187 126 P CA 0.619 63.749 63.100 0.050 0.000 0.766 126 P CB 0.690 32.441 31.700 0.086 0.000 0.820 127 G N 1.247 110.084 108.800 0.062 0.000 2.396 127 G HA2 -0.077 3.886 3.960 0.005 0.000 0.214 127 G HA3 -0.077 3.886 3.960 0.005 0.000 0.214 127 G C 0.720 175.659 174.900 0.065 0.000 1.166 127 G CA 0.794 45.930 45.100 0.060 0.000 0.793 127 G HN 0.648 nan 8.290 nan 0.000 0.533 128 S N -0.463 115.275 115.700 0.063 0.000 2.647 128 S HA 0.642 5.115 4.470 0.005 0.000 0.284 128 S C 0.540 175.185 174.600 0.075 0.000 1.134 128 S CA -0.001 58.234 58.200 0.058 0.000 1.027 128 S CB 1.144 64.370 63.200 0.043 0.000 1.180 128 S HN 0.491 nan 8.310 nan 0.000 0.521 129 G N -0.618 108.216 108.800 0.057 0.000 2.415 129 G HA2 0.504 4.467 3.960 0.005 0.000 0.269 129 G HA3 0.504 4.467 3.960 0.005 0.000 0.269 129 G C 0.235 175.175 174.900 0.066 0.000 1.209 129 G CA -0.453 44.680 45.100 0.056 0.000 0.835 129 G HN 0.974 nan 8.290 nan 0.000 0.534 130 G N -0.144 108.706 108.800 0.084 0.000 2.349 130 G HA2 0.692 4.656 3.960 0.005 0.000 0.281 130 G HA3 0.692 4.656 3.960 0.005 0.000 0.281 130 G C 0.337 175.271 174.900 0.056 0.000 1.182 130 G CA 0.942 46.095 45.100 0.088 0.000 0.899 130 G HN 2.025 nan 8.290 nan 0.000 0.455 136 S N -0.088 115.625 115.700 0.023 0.000 2.383 136 S HA 0.104 4.577 4.470 0.005 0.000 0.229 136 S C 1.099 175.713 174.600 0.023 0.000 1.030 136 S CA 1.336 59.548 58.200 0.021 0.000 1.002 136 S CB -0.293 62.915 63.200 0.013 0.000 0.829 136 S HN 0.188 nan 8.310 nan 0.000 0.467 137 M N 1.473 121.083 119.600 0.018 0.000 2.535 137 M HA 0.573 5.056 4.480 0.005 0.000 0.314 137 M C -1.129 175.177 176.300 0.011 0.000 1.153 137 M CA -0.684 54.621 55.300 0.009 0.000 0.924 137 M CB 1.867 34.462 32.600 -0.008 0.000 1.710 137 M HN -0.051 nan 8.290 nan 0.000 0.451 138 V N 0.865 120.779 119.914 -0.000 0.000 2.735 138 V HA 0.604 4.728 4.120 0.005 0.000 0.310 138 V C -0.163 175.864 176.094 -0.111 0.000 1.061 138 V CA -0.651 61.639 62.300 -0.016 0.000 0.913 138 V CB 2.240 34.100 31.823 0.063 0.000 1.005 138 V HN 0.890 nan 8.190 nan 0.000 0.428 139 T N 5.569 120.048 114.554 -0.125 0.000 2.794 139 T HA 0.739 5.093 4.350 0.005 0.000 0.280 139 T C -0.377 174.171 174.700 -0.253 0.000 0.987 139 T CA -0.236 61.759 62.100 -0.176 0.000 0.993 139 T CB 0.837 69.653 68.868 -0.087 0.000 0.939 139 T HN 0.392 nan 8.240 nan 0.000 0.449 140 L N 1.515 122.522 121.223 -0.359 0.000 2.271 140 L HA 0.990 5.333 4.340 0.005 0.000 0.265 140 L C 0.594 177.343 176.870 -0.203 0.000 1.013 140 L CA -1.120 53.493 54.840 -0.379 0.000 0.820 140 L CB 1.967 43.675 42.059 -0.585 0.000 1.352 140 L HN 0.788 nan 8.230 nan 0.000 0.443 141 G N -0.943 107.863 108.800 0.010 0.000 2.649 141 G HA2 0.572 4.536 3.960 0.005 0.000 0.290 141 G HA3 0.572 4.536 3.960 0.005 0.000 0.290 141 G C -2.235 172.917 174.900 0.419 0.000 1.426 141 G CA -0.325 44.926 45.100 0.251 0.000 0.794 141 G HN 0.578 nan 8.290 nan 0.000 0.483 142 c N -0.144 118.700 118.600 0.406 0.000 2.535 142 c HA 0.657 5.230 4.570 0.005 0.000 0.319 142 c C -0.493 173.698 174.090 0.168 0.000 1.171 142 c CA -0.617 55.828 56.329 0.194 0.000 1.394 142 c CB 0.822 43.292 42.510 -0.065 0.000 1.990 142 c HN 0.774 nan 8.230 nan 0.000 0.466 143 L N 4.907 126.228 121.223 0.163 0.000 2.275 143 L HA 0.733 5.076 4.340 0.005 0.000 0.288 143 L C -0.600 176.359 176.870 0.148 0.000 1.046 143 L CA 0.283 55.234 54.840 0.185 0.000 0.805 143 L CB 1.147 43.357 42.059 0.252 0.000 1.193 143 L HN 0.499 nan 8.230 nan 0.000 0.426 144 V N 6.244 126.243 119.914 0.141 0.000 2.376 144 V HA 0.555 4.678 4.120 0.005 0.000 0.287 144 V C -0.285 175.951 176.094 0.237 0.000 1.015 144 V CA -0.680 61.675 62.300 0.091 0.000 0.834 144 V CB 1.162 32.991 31.823 0.010 0.000 1.001 144 V HN 0.861 nan 8.190 nan 0.000 0.428 145 K N 2.625 123.158 120.400 0.222 0.000 2.482 145 K HA 0.808 5.132 4.320 0.005 0.000 0.257 145 K C 0.416 177.152 176.600 0.225 0.000 0.969 145 K CA -0.258 56.184 56.287 0.258 0.000 0.842 145 K CB 2.280 34.915 32.500 0.224 0.000 1.359 145 K HN 0.989 nan 8.250 nan 0.000 0.441 146 G N 0.764 109.657 108.800 0.156 0.000 2.136 146 G HA2 -0.264 3.699 3.960 0.005 0.000 0.242 146 G HA3 -0.264 3.699 3.960 0.005 0.000 0.242 146 G C -0.570 174.412 174.900 0.137 0.000 0.989 146 G CA 0.829 45.994 45.100 0.107 0.000 0.682 146 G HN 0.794 nan 8.290 nan 0.000 0.522 147 Y N -1.808 118.533 120.300 0.069 0.000 2.534 147 Y HA 0.883 5.436 4.550 0.005 0.000 0.329 147 Y C -0.425 175.653 175.900 0.296 0.000 1.154 147 Y CA -3.142 54.954 58.100 -0.007 0.000 1.192 147 Y CB 1.329 39.545 38.460 -0.408 0.000 1.275 147 Y HN 0.403 nan 8.280 nan 0.000 0.491 148 F N 2.637 122.739 119.950 0.254 0.000 2.654 148 F HA 0.568 5.098 4.527 0.005 0.000 0.314 148 F C -2.954 173.115 175.800 0.448 0.000 1.116 148 F CA -2.027 56.181 58.000 0.346 0.000 1.017 148 F CB 2.238 41.338 39.000 0.166 0.000 1.285 148 F HN 0.460 nan 8.300 nan 0.000 0.448 149 P HA 0.231 nan 4.420 nan 0.000 0.306 149 P C -0.912 176.339 177.300 -0.082 0.000 1.309 149 P CA -0.211 62.425 63.100 -0.774 0.000 0.759 149 P CB 1.091 32.386 31.700 -0.675 0.000 1.314 150 E N 0.073 120.088 120.200 -0.310 0.000 2.371 150 E HA 0.273 4.626 4.350 0.005 0.000 0.257 150 E C -1.776 174.777 176.600 -0.079 0.000 1.134 150 E CA -1.102 55.191 56.400 -0.178 0.000 0.919 150 E CB -0.094 29.368 29.700 -0.396 0.000 1.025 150 E HN 0.436 nan 8.360 nan 0.000 0.438 151 P HA 0.314 nan 4.420 nan 0.000 0.287 151 P C -0.908 176.379 177.300 -0.022 0.000 1.292 151 P CA -0.582 62.500 63.100 -0.030 0.000 0.879 151 P CB 1.480 33.150 31.700 -0.049 0.000 1.214 152 V N -2.995 116.841 119.914 -0.130 0.000 2.864 152 V HA 0.815 4.939 4.120 0.005 0.000 0.314 152 V C -0.145 175.868 176.094 -0.135 0.000 1.073 152 V CA -0.778 61.394 62.300 -0.214 0.000 0.956 152 V CB 1.196 32.700 31.823 -0.531 0.000 1.023 152 V HN 0.739 nan 8.190 nan 0.000 0.435 153 T N 0.340 114.823 114.554 -0.119 0.000 2.823 153 T HA 0.857 5.210 4.350 0.005 0.000 0.279 153 T C -0.385 174.244 174.700 -0.117 0.000 0.998 153 T CA -0.588 61.459 62.100 -0.089 0.000 0.994 153 T CB 1.494 70.319 68.868 -0.070 0.000 0.960 153 T HN 0.817 nan 8.240 nan 0.000 0.448 163 S N -0.465 115.257 115.700 0.036 0.000 3.521 163 S HA -0.166 4.307 4.470 0.005 0.000 0.328 163 S C 1.287 175.902 174.600 0.026 0.000 1.165 163 S CA 1.944 60.151 58.200 0.012 0.000 0.941 163 S CB -1.280 61.926 63.200 0.010 0.000 0.951 163 S HN 1.097 nan 8.310 nan 0.000 0.539 164 G N -0.666 108.167 108.800 0.054 0.000 2.238 164 G HA2 -0.083 3.880 3.960 0.005 0.000 0.217 164 G HA3 -0.083 3.880 3.960 0.005 0.000 0.217 164 G C 0.886 175.820 174.900 0.057 0.000 0.996 164 G CA 0.864 45.995 45.100 0.053 0.000 0.632 164 G HN 1.580 nan 8.290 nan 0.000 0.503 165 A N -0.192 122.664 122.820 0.061 0.000 1.969 165 A HA 0.493 4.816 4.320 0.005 0.000 0.218 165 A C 1.240 178.857 177.584 0.054 0.000 1.169 165 A CA 1.266 53.333 52.037 0.051 0.000 0.635 165 A CB -0.106 18.926 19.000 0.052 0.000 0.810 165 A HN 0.794 nan 8.150 nan 0.000 0.445 166 L N 0.607 121.882 121.223 0.087 0.000 2.265 166 L HA 0.330 4.673 4.340 0.005 0.000 0.289 166 L C 0.844 177.749 176.870 0.058 0.000 1.033 166 L CA 0.070 54.944 54.840 0.056 0.000 0.814 166 L CB 1.793 43.886 42.059 0.057 0.000 1.203 166 L HN 0.377 nan 8.230 nan 0.000 0.423 167 S N -1.880 113.824 115.700 0.007 0.000 2.692 167 S HA -0.062 4.411 4.470 0.005 0.000 0.269 167 S C 1.582 176.146 174.600 -0.060 0.000 1.080 167 S CA 0.286 58.486 58.200 -0.001 0.000 1.058 167 S CB 0.201 63.410 63.200 0.014 0.000 0.982 167 S HN 0.557 nan 8.310 nan 0.000 0.534 168 S N 1.883 117.543 115.700 -0.066 0.000 2.399 168 S HA 0.263 4.736 4.470 0.005 0.000 0.231 168 S C 1.158 175.668 174.600 -0.151 0.000 1.022 168 S CA 0.717 58.864 58.200 -0.088 0.000 0.983 168 S CB -0.905 62.258 63.200 -0.061 0.000 0.803 168 S HN 0.813 nan 8.310 nan 0.000 0.480 172 H N 1.689 120.685 119.070 -0.124 0.000 2.823 172 H HA 0.536 5.095 4.556 0.005 0.000 0.332 172 H C -0.643 174.524 175.328 -0.268 0.000 0.980 172 H CA -0.384 55.477 56.048 -0.313 0.000 1.286 172 H CB 2.205 31.652 29.762 -0.526 0.000 1.541 172 H HN 0.583 nan 8.280 nan 0.000 0.521 173 T N 5.150 119.651 114.554 -0.088 0.000 2.756 173 T HA 0.320 4.673 4.350 0.005 0.000 0.290 173 T C 0.253 174.906 174.700 -0.078 0.000 0.985 173 T CA -0.420 61.711 62.100 0.050 0.000 0.955 173 T CB 0.048 68.971 68.868 0.092 0.000 0.930 173 T HN 0.161 nan 8.240 nan 0.000 0.451 174 F N 3.474 123.496 119.950 0.119 0.000 2.370 174 F HA 0.439 4.969 4.527 0.005 0.000 0.324 174 F C -1.683 174.168 175.800 0.084 0.000 1.116 174 F CA -2.423 55.630 58.000 0.088 0.000 1.123 174 F CB 0.041 39.089 39.000 0.080 0.000 1.238 174 F HN 0.335 nan 8.300 nan 0.000 0.536 175 P HA 0.175 nan 4.420 nan 0.000 0.269 175 P C -0.964 176.460 177.300 0.206 0.000 1.209 175 P CA -0.193 63.013 63.100 0.178 0.000 0.776 175 P CB 0.467 32.256 31.700 0.148 0.000 0.876 176 A N 2.551 125.480 122.820 0.181 0.000 2.313 176 A HA 0.458 4.782 4.320 0.005 0.000 0.261 176 A C -0.332 177.407 177.584 0.257 0.000 1.090 176 A CA -0.228 51.950 52.037 0.234 0.000 0.807 176 A CB 0.326 19.456 19.000 0.217 0.000 1.055 176 A HN 0.381 nan 8.150 nan 0.000 0.492 177 V N 1.214 121.281 119.914 0.255 0.000 2.604 177 V HA 0.449 4.572 4.120 0.005 0.000 0.305 177 V C -0.721 175.454 176.094 0.134 0.000 1.043 177 V CA -0.521 61.882 62.300 0.172 0.000 0.888 177 V CB 1.502 33.380 31.823 0.092 0.000 0.995 177 V HN 0.807 nan 8.190 nan 0.000 0.429 178 L N 5.450 126.680 121.223 0.012 0.000 2.307 178 L HA 0.831 5.175 4.340 0.005 0.000 0.284 178 L C -0.299 176.478 176.870 -0.155 0.000 1.023 178 L CA 0.469 55.157 54.840 -0.254 0.000 0.810 178 L CB 1.476 43.295 42.059 -0.399 0.000 1.231 178 L HN 0.920 nan 8.230 nan 0.000 0.423 179 Q N 1.335 121.033 119.800 -0.170 0.000 2.776 179 Q HA 0.377 4.720 4.340 0.005 0.000 0.347 179 Q C 0.681 176.606 176.000 -0.125 0.000 0.749 179 Q CA -0.102 55.633 55.803 -0.114 0.000 0.866 179 Q CB -0.019 28.681 28.738 -0.064 0.000 1.270 179 Q HN 0.416 nan 8.270 nan 0.000 0.512 180 S N -0.566 115.080 115.700 -0.090 0.000 2.407 180 S HA -0.157 4.316 4.470 0.005 0.000 0.235 180 S C 0.283 174.831 174.600 -0.086 0.000 1.036 180 S CA 1.637 59.786 58.200 -0.085 0.000 1.013 180 S CB -0.802 62.363 63.200 -0.058 0.000 0.820 180 S HN 0.575 nan 8.310 nan 0.000 0.476 185 Y N 0.659 120.791 120.300 -0.280 0.000 2.304 185 Y HA 0.457 5.010 4.550 0.005 0.000 0.327 185 Y C 0.076 175.806 175.900 -0.284 0.000 1.209 185 Y CA 0.182 58.008 58.100 -0.456 0.000 1.299 185 Y CB 1.285 39.031 38.460 -1.190 0.000 1.249 185 Y HN 0.191 nan 8.280 nan 0.000 0.519 186 T N 4.971 119.600 114.554 0.126 0.000 2.928 186 T HA 0.551 4.904 4.350 0.005 0.000 0.296 186 T C -1.425 173.417 174.700 0.236 0.000 1.000 186 T CA -0.651 61.558 62.100 0.181 0.000 0.989 186 T CB 0.867 69.800 68.868 0.108 0.000 1.005 186 T HN 0.549 nan 8.240 nan 0.000 0.442 187 L N 1.927 123.319 121.223 0.282 0.000 2.393 187 L HA 0.872 5.215 4.340 0.005 0.000 0.260 187 L C -1.010 175.989 176.870 0.215 0.000 1.002 187 L CA -0.358 54.637 54.840 0.258 0.000 0.818 187 L CB 2.171 44.412 42.059 0.303 0.000 1.369 187 L HN 0.609 nan 8.230 nan 0.000 0.412 188 S N 1.483 117.322 115.700 0.231 0.000 2.536 188 S HA 0.701 5.174 4.470 0.005 0.000 0.298 188 S C -1.090 173.755 174.600 0.408 0.000 1.083 188 S CA -0.589 57.754 58.200 0.238 0.000 0.995 188 S CB 1.807 65.065 63.200 0.096 0.000 1.058 188 S HN 0.621 nan 8.310 nan 0.000 0.488 189 S N 1.646 117.587 115.700 0.402 0.000 2.557 189 S HA 0.709 5.183 4.470 0.005 0.000 0.291 189 S C -0.664 174.259 174.600 0.538 0.000 1.116 189 S CA -0.599 57.901 58.200 0.501 0.000 0.992 189 S CB 0.869 64.341 63.200 0.453 0.000 1.028 189 S HN 0.820 nan 8.310 nan 0.000 0.484 190 S N 2.907 118.861 115.700 0.423 0.000 2.607 190 S HA 0.873 5.346 4.470 0.005 0.000 0.303 190 S C -0.861 173.599 174.600 -0.233 0.000 1.086 190 S CA -0.737 57.557 58.200 0.157 0.000 0.995 190 S CB 1.629 64.974 63.200 0.241 0.000 1.084 190 S HN 1.067 nan 8.310 nan 0.000 0.507 191 V N 1.472 121.033 119.914 -0.587 0.000 2.808 191 V HA 0.710 4.833 4.120 0.005 0.000 0.308 191 V C -1.198 174.594 176.094 -0.503 0.000 1.099 191 V CA -0.134 61.698 62.300 -0.781 0.000 0.920 191 V CB 2.208 33.138 31.823 -1.488 0.000 1.014 191 V HN 1.151 nan 8.190 nan 0.000 0.425 192 T N 6.252 120.598 114.554 -0.347 0.000 2.792 192 T HA 0.732 5.085 4.350 0.005 0.000 0.280 192 T C -0.511 174.078 174.700 -0.185 0.000 0.990 192 T CA -0.325 61.641 62.100 -0.223 0.000 0.960 192 T CB 1.324 70.109 68.868 -0.138 0.000 0.939 192 T HN 1.154 nan 8.240 nan 0.000 0.439 193 V N 1.219 121.050 119.914 -0.138 0.000 3.160 193 V HA 0.813 4.937 4.120 0.005 0.000 0.310 193 V C -3.138 172.947 176.094 -0.015 0.000 1.181 193 V CA -3.377 58.879 62.300 -0.073 0.000 1.047 193 V CB 1.650 33.440 31.823 -0.054 0.000 1.068 193 V HN 0.459 nan 8.190 nan 0.000 0.441 194 P HA 0.187 nan 4.420 nan 0.000 0.269 194 P C 0.931 178.273 177.300 0.071 0.000 1.215 194 P CA 0.454 63.572 63.100 0.030 0.000 0.780 194 P CB 0.663 32.378 31.700 0.025 0.000 0.898 195 S N -0.194 115.550 115.700 0.072 0.000 2.474 195 S HA -0.072 4.402 4.470 0.005 0.000 0.235 195 S C 0.979 175.627 174.600 0.079 0.000 0.997 195 S CA 0.568 58.830 58.200 0.103 0.000 0.949 195 S CB -0.965 62.282 63.200 0.078 0.000 0.766 195 S HN 0.604 nan 8.310 nan 0.000 0.517 199 W N 5.184 126.480 121.300 -0.006 0.000 2.606 199 W HA 0.655 5.318 4.660 0.005 0.000 0.332 199 W C -2.777 173.744 176.519 0.004 0.000 1.052 199 W CA -1.959 55.387 57.345 0.002 0.000 1.223 199 W CB 1.368 30.826 29.460 -0.003 0.000 1.383 199 W HN -0.046 nan 8.180 nan 0.000 0.524 203 Q N 1.818 121.613 119.800 -0.008 0.000 2.222 203 Q HA 0.496 4.839 4.340 0.005 0.000 0.252 203 Q C -0.914 175.157 176.000 0.118 0.000 0.926 203 Q CA -0.113 55.721 55.803 0.053 0.000 0.899 203 Q CB 1.243 30.029 28.738 0.080 0.000 1.250 203 Q HN 0.169 nan 8.270 nan 0.000 0.441 204 T N 1.544 116.167 114.554 0.115 0.000 2.853 204 T HA 0.174 4.527 4.350 0.005 0.000 0.298 204 T C -0.309 174.530 174.700 0.233 0.000 0.978 204 T CA -0.114 62.086 62.100 0.167 0.000 1.152 204 T CB 0.221 69.157 68.868 0.113 0.000 0.914 204 T HN 0.218 nan 8.240 nan 0.000 0.539 205 V N 4.618 124.732 119.914 0.334 0.000 2.407 205 V HA 0.472 4.595 4.120 0.005 0.000 0.291 205 V C 0.329 176.615 176.094 0.320 0.000 1.018 205 V CA -0.649 61.844 62.300 0.322 0.000 0.842 205 V CB 1.878 33.870 31.823 0.281 0.000 0.996 205 V HN 0.976 nan 8.190 nan 0.000 0.426 209 N N 1.250 119.697 118.700 -0.423 0.000 2.417 209 N HA 0.679 5.422 4.740 0.005 0.000 0.274 209 N C -0.836 174.520 175.510 -0.256 0.000 0.987 209 N CA -0.551 52.348 53.050 -0.253 0.000 0.912 209 N CB 2.042 40.430 38.487 -0.166 0.000 1.177 209 N HN 0.699 nan 8.380 nan 0.000 0.490 210 V N 1.063 120.850 119.914 -0.212 0.000 2.495 210 V HA 0.849 4.972 4.120 0.005 0.000 0.298 210 V C -0.224 175.785 176.094 -0.142 0.000 1.031 210 V CA -0.745 61.438 62.300 -0.196 0.000 0.871 210 V CB 1.340 33.037 31.823 -0.210 0.000 0.988 210 V HN 0.805 nan 8.190 nan 0.000 0.432 211 A N 2.845 125.591 122.820 -0.124 0.000 2.374 211 A HA 0.757 5.080 4.320 0.005 0.000 0.317 211 A C -0.784 176.770 177.584 -0.050 0.000 1.094 211 A CA -0.527 51.462 52.037 -0.079 0.000 0.765 211 A CB 1.231 20.189 19.000 -0.071 0.000 1.268 211 A HN 0.995 nan 8.150 nan 0.000 0.438 212 H N 3.278 122.259 119.070 -0.148 0.000 2.854 212 H HA 0.290 4.849 4.556 0.005 0.000 0.275 212 H C -2.381 172.894 175.328 -0.087 0.000 1.198 212 H CA -1.792 54.162 56.048 -0.156 0.000 1.489 212 H CB 1.678 31.347 29.762 -0.154 0.000 1.519 212 H HN 0.355 nan 8.280 nan 0.000 0.503 213 P HA -0.154 nan 4.420 nan 0.000 0.217 213 P C 1.425 178.553 177.300 -0.286 0.000 1.148 213 P CA 1.783 64.760 63.100 -0.205 0.000 0.828 213 P CB 0.239 31.848 31.700 -0.152 0.000 0.783 214 A N -0.052 122.453 122.820 -0.524 0.000 1.908 214 A HA -0.198 4.126 4.320 0.005 0.000 0.218 214 A C 2.154 179.588 177.584 -0.249 0.000 1.181 214 A CA 2.472 54.265 52.037 -0.406 0.000 0.627 214 A CB -1.362 17.354 19.000 -0.474 0.000 0.818 214 A HN 0.368 nan 8.150 nan 0.000 0.445 215 S N -2.486 113.056 115.700 -0.263 0.000 2.539 215 S HA 0.289 4.762 4.470 0.005 0.000 0.221 215 S C 0.589 175.190 174.600 0.002 0.000 0.987 215 S CA 0.742 58.946 58.200 0.006 0.000 0.929 215 S CB -0.106 63.229 63.200 0.225 0.000 0.832 215 S HN 0.816 nan 8.310 nan 0.000 0.492 216 S N 1.037 116.706 115.700 -0.052 0.000 3.587 216 S HA -0.141 4.332 4.470 0.005 0.000 0.337 216 S C 0.190 174.788 174.600 -0.003 0.000 1.119 216 S CA 1.005 59.185 58.200 -0.033 0.000 0.976 216 S CB -2.463 60.722 63.200 -0.025 0.000 0.922 216 S HN 0.767 nan 8.310 nan 0.000 0.503 217 T N 2.285 116.857 114.554 0.030 0.000 2.856 217 T HA 0.481 4.835 4.350 0.005 0.000 0.292 217 T C 0.146 174.843 174.700 -0.004 0.000 0.980 217 T CA -0.194 61.923 62.100 0.029 0.000 1.091 217 T CB 1.115 70.023 68.868 0.067 0.000 0.936 217 T HN 0.352 nan 8.240 nan 0.000 0.503 218 Q N 1.482 121.266 119.800 -0.026 0.000 2.347 218 Q HA 0.702 5.045 4.340 0.005 0.000 0.271 218 Q C -1.471 174.493 176.000 -0.060 0.000 1.064 218 Q CA -0.817 54.958 55.803 -0.048 0.000 0.800 218 Q CB 2.704 31.415 28.738 -0.045 0.000 1.304 218 Q HN 0.384 nan 8.270 nan 0.000 0.438 219 V N 1.767 121.630 119.914 -0.085 0.000 2.808 219 V HA 0.377 4.500 4.120 0.005 0.000 0.308 219 V C -1.413 174.614 176.094 -0.111 0.000 1.099 219 V CA -0.822 61.422 62.300 -0.093 0.000 0.920 219 V CB 2.399 34.153 31.823 -0.116 0.000 1.014 219 V HN 0.712 nan 8.190 nan 0.000 0.425 220 D N 3.586 123.933 120.400 -0.089 0.000 2.408 220 D HA 0.568 5.211 4.640 0.005 0.000 0.243 220 D C -0.545 175.710 176.300 -0.075 0.000 1.075 220 D CA -0.460 53.485 54.000 -0.092 0.000 0.832 220 D CB 1.740 42.506 40.800 -0.058 0.000 1.162 220 D HN 0.198 nan 8.370 nan 0.000 0.515 221 K N 1.746 122.092 120.400 -0.090 0.000 2.376 221 K HA 0.317 4.640 4.320 0.005 0.000 0.257 221 K C -0.240 176.363 176.600 0.006 0.000 0.939 221 K CA -0.698 55.563 56.287 -0.042 0.000 0.809 221 K CB 2.598 35.067 32.500 -0.052 0.000 1.121 221 K HN 0.299 nan 8.250 nan 0.000 0.425 222 K N 3.882 124.317 120.400 0.058 0.000 2.174 222 K HA 0.301 4.624 4.320 0.005 0.000 0.275 222 K C 0.114 176.819 176.600 0.175 0.000 1.015 222 K CA -0.557 55.804 56.287 0.123 0.000 0.933 222 K CB 0.655 33.225 32.500 0.116 0.000 1.025 222 K HN 0.307 nan 8.250 nan 0.000 0.463 227 P HA 0.285 nan 4.420 nan 0.000 0.265 227 P C -0.580 176.817 177.300 0.162 0.000 1.193 227 P CA 0.095 63.338 63.100 0.237 0.000 0.765 227 P CB 0.278 31.959 31.700 -0.031 0.000 0.823 228 K N 0.000 120.500 120.400 0.167 0.000 2.780 228 K HA 0.000 4.323 4.320 0.005 0.000 0.191 228 K CA 0.000 56.352 56.287 0.109 0.000 0.838 228 K CB 0.000 32.561 32.500 0.102 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543