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 2gfb_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.846 40.800 0.077 0.000 0.688 2 V N 0.244 120.148 119.914 -0.017 0.000 2.599 2 V HA 0.374 4.490 4.120 -0.007 0.000 0.300 2 V C -0.358 175.760 176.094 0.040 0.000 1.034 2 V CA 0.321 62.621 62.300 -0.001 0.000 1.115 2 V CB 0.744 32.396 31.823 -0.285 0.000 0.934 2 V HN 0.628 nan 8.190 nan 0.000 0.485 3 K N 4.593 125.026 120.400 0.056 0.000 2.378 3 K HA 0.704 5.020 4.320 -0.007 0.000 0.252 3 K C -1.914 174.707 176.600 0.035 0.000 0.931 3 K CA -1.026 55.269 56.287 0.012 0.000 0.794 3 K CB 1.819 34.294 32.500 -0.041 0.000 1.181 3 K HN 0.700 nan 8.250 nan 0.000 0.425 4 L N 4.363 125.595 121.223 0.016 0.000 2.406 4 L HA 0.357 4.693 4.340 -0.007 0.000 0.270 4 L C -1.388 175.492 176.870 0.017 0.000 0.982 4 L CA -0.566 54.289 54.840 0.025 0.000 0.843 4 L CB 1.972 44.052 42.059 0.035 0.000 1.225 4 L HN 0.369 nan 8.230 nan 0.000 0.412 5 V N 3.519 123.438 119.914 0.008 0.000 2.313 5 V HA 0.431 4.546 4.120 -0.007 0.000 0.278 5 V C 0.040 176.229 176.094 0.158 0.000 1.017 5 V CA -0.864 61.472 62.300 0.062 0.000 0.823 5 V CB 1.301 33.121 31.823 -0.004 0.000 1.010 5 V HN 0.634 nan 8.190 nan 0.000 0.443 6 E N 2.602 122.949 120.200 0.245 0.000 2.373 6 E HA 0.554 4.899 4.350 -0.007 0.000 0.263 6 E C 0.418 177.215 176.600 0.328 0.000 1.073 6 E CA 0.086 56.679 56.400 0.322 0.000 0.894 6 E CB 1.024 30.950 29.700 0.377 0.000 1.008 6 E HN 0.835 nan 8.360 nan 0.000 0.420 7 S N -0.526 115.329 115.700 0.259 0.000 2.565 7 S HA 0.211 4.677 4.470 -0.007 0.000 0.207 7 S C 0.673 175.316 174.600 0.072 0.000 0.769 7 S CA -0.293 58.006 58.200 0.164 0.000 0.945 7 S CB -0.235 63.086 63.200 0.202 0.000 1.653 7 S HN 0.520 nan 8.310 nan 0.000 0.509 8 G N 1.962 110.786 108.800 0.040 0.000 2.615 8 G HA2 0.511 4.467 3.960 -0.007 0.000 0.213 8 G HA3 0.511 4.467 3.960 -0.007 0.000 0.213 8 G C 1.069 175.915 174.900 -0.090 0.000 1.215 8 G CA 0.298 45.374 45.100 -0.039 0.000 0.843 8 G HN 1.386 nan 8.290 nan 0.000 0.571 9 G N -0.279 108.449 108.800 -0.120 0.000 3.201 9 G HA2 0.411 4.367 3.960 -0.007 0.000 0.250 9 G HA3 0.411 4.367 3.960 -0.007 0.000 0.250 9 G C 0.510 175.337 174.900 -0.121 0.000 0.578 9 G CA 0.501 45.525 45.100 -0.127 0.000 1.145 9 G HN 1.761 nan 8.290 nan 0.000 0.293 10 G N -0.158 108.574 108.800 -0.113 0.000 2.356 10 G HA2 0.413 4.369 3.960 -0.007 0.000 0.300 10 G HA3 0.413 4.369 3.960 -0.007 0.000 0.300 10 G C -0.585 174.272 174.900 -0.073 0.000 1.331 10 G CA -0.510 44.529 45.100 -0.102 0.000 0.905 10 G HN 1.107 nan 8.290 nan 0.000 0.587 11 L N -0.055 121.141 121.223 -0.046 0.000 2.456 11 L HA 0.558 4.894 4.340 -0.007 0.000 0.272 11 L C -0.150 176.724 176.870 0.007 0.000 1.189 11 L CA -0.198 54.650 54.840 0.013 0.000 0.846 11 L CB 0.965 43.073 42.059 0.082 0.000 1.111 11 L HN 0.430 nan 8.230 nan 0.000 0.475 12 V N 3.635 123.565 119.914 0.028 0.000 2.711 12 V HA 0.219 4.335 4.120 -0.007 0.000 0.304 12 V C -0.434 175.679 176.094 0.031 0.000 1.097 12 V CA -0.980 61.321 62.300 0.003 0.000 0.906 12 V CB 1.836 33.635 31.823 -0.040 0.000 1.015 12 V HN 0.654 nan 8.190 nan 0.000 0.427 13 Q N 5.204 125.017 119.800 0.021 0.000 2.337 13 Q HA 0.225 4.561 4.340 -0.007 0.000 0.270 13 Q C -2.271 173.740 176.000 0.017 0.000 1.002 13 Q CA -1.368 54.450 55.803 0.024 0.000 0.888 13 Q CB 1.231 29.976 28.738 0.011 0.000 1.222 13 Q HN 0.440 nan 8.270 nan 0.000 0.400 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.610 177.918 177.300 0.012 0.000 1.187 14 P CA 0.953 64.067 63.100 0.024 0.000 0.766 14 P CB 0.544 32.260 31.700 0.028 0.000 0.820 15 G N 1.365 110.172 108.800 0.012 0.000 2.241 15 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.244 15 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.244 15 G C 0.590 175.483 174.900 -0.011 0.000 0.998 15 G CA 0.059 45.162 45.100 0.004 0.000 0.621 15 G HN 0.900 nan 8.290 nan 0.000 0.519 16 G N 0.010 108.800 108.800 -0.018 0.000 2.653 16 G HA2 0.634 4.590 3.960 -0.007 0.000 0.265 16 G HA3 0.634 4.590 3.960 -0.007 0.000 0.265 16 G C 0.427 175.287 174.900 -0.068 0.000 1.237 16 G CA 1.225 46.303 45.100 -0.038 0.000 0.946 16 G HN 1.749 nan 8.290 nan 0.000 0.522 17 S N -1.231 114.414 115.700 -0.091 0.000 2.709 17 S HA 0.901 5.367 4.470 -0.007 0.000 0.302 17 S C -0.530 173.971 174.600 -0.165 0.000 1.127 17 S CA -0.879 57.236 58.200 -0.141 0.000 0.905 17 S CB 2.685 65.807 63.200 -0.129 0.000 1.151 17 S HN 0.685 nan 8.310 nan 0.000 0.510 18 R N 0.022 120.386 120.500 -0.227 0.000 2.712 18 R HA 0.470 4.805 4.340 -0.007 0.000 0.272 18 R C -1.995 174.144 176.300 -0.268 0.000 1.032 18 R CA -0.595 55.365 56.100 -0.232 0.000 0.874 18 R CB 1.923 32.058 30.300 -0.274 0.000 1.256 18 R HN 0.908 nan 8.270 nan 0.000 0.468 19 K N 2.476 122.749 120.400 -0.212 0.000 2.613 19 K HA 0.457 4.773 4.320 -0.007 0.000 0.248 19 K C -0.918 175.613 176.600 -0.114 0.000 0.959 19 K CA -0.440 55.744 56.287 -0.172 0.000 0.855 19 K CB 0.989 33.417 32.500 -0.120 0.000 1.143 19 K HN 0.434 nan 8.250 nan 0.000 0.437 20 L N 2.132 123.253 121.223 -0.171 0.000 2.379 20 L HA 0.508 4.844 4.340 -0.007 0.000 0.269 20 L C -0.035 176.957 176.870 0.203 0.000 1.084 20 L CA -0.762 54.022 54.840 -0.093 0.000 0.802 20 L CB 1.813 43.635 42.059 -0.396 0.000 1.175 20 L HN 0.616 nan 8.230 nan 0.000 0.448 21 S N -0.146 115.724 115.700 0.284 0.000 2.599 21 S HA 0.554 5.020 4.470 -0.007 0.000 0.294 21 S C -1.287 173.497 174.600 0.307 0.000 1.094 21 S CA -0.590 57.786 58.200 0.293 0.000 0.931 21 S CB 2.177 65.507 63.200 0.217 0.000 1.093 21 S HN 0.708 nan 8.310 nan 0.000 0.488 22 c N 2.532 121.194 118.600 0.103 0.000 2.679 22 c HA 0.754 5.320 4.570 -0.007 0.000 0.354 22 c C -0.196 173.816 174.090 -0.130 0.000 1.067 22 c CA -0.455 55.880 56.329 0.011 0.000 1.317 22 c CB -0.964 41.448 42.510 -0.163 0.000 1.843 22 c HN 0.977 nan 8.230 nan 0.000 0.459 23 A N 4.769 127.533 122.820 -0.092 0.000 2.310 23 A HA 0.717 5.033 4.320 -0.007 0.000 0.300 23 A C 0.467 177.952 177.584 -0.165 0.000 1.269 23 A CA 0.291 52.224 52.037 -0.173 0.000 0.909 23 A CB 0.252 19.188 19.000 -0.107 0.000 1.144 23 A HN 1.785 nan 8.150 nan 0.000 0.540 24 A N 3.074 125.721 122.820 -0.288 0.000 2.309 24 A HA 0.768 5.084 4.320 -0.007 0.000 0.298 24 A C 0.435 177.866 177.584 -0.255 0.000 1.165 24 A CA 0.231 52.175 52.037 -0.156 0.000 0.821 24 A CB 0.344 19.271 19.000 -0.122 0.000 1.102 24 A HN 1.983 nan 8.150 nan 0.000 0.500 25 S N 0.382 116.036 115.700 -0.077 0.000 2.596 25 S HA 0.733 5.199 4.470 -0.007 0.000 0.270 25 S C 0.344 174.976 174.600 0.053 0.000 1.155 25 S CA 0.135 58.267 58.200 -0.114 0.000 0.827 25 S CB 1.100 64.236 63.200 -0.107 0.000 1.130 25 S HN 2.576 nan 8.310 nan 0.000 0.467 26 G N 0.106 108.910 108.800 0.007 0.000 2.175 26 G HA2 -0.020 3.936 3.960 -0.007 0.000 0.244 26 G HA3 -0.020 3.936 3.960 -0.007 0.000 0.244 26 G C -0.215 174.787 174.900 0.170 0.000 0.982 26 G CA 0.619 45.762 45.100 0.072 0.000 0.641 26 G HN 2.067 nan 8.290 nan 0.000 0.527 27 F N -2.257 117.630 119.950 -0.105 0.000 2.817 27 F HA 0.716 5.240 4.527 -0.006 0.000 0.317 27 F C -0.287 175.523 175.800 0.017 0.000 1.168 27 F CA -0.969 56.974 58.000 -0.095 0.000 0.911 27 F CB 0.491 39.331 39.000 -0.266 0.000 1.337 27 F HN 0.008 nan 8.300 nan 0.000 0.464 28 T N 3.424 118.047 114.554 0.115 0.000 2.987 28 T HA 0.117 4.463 4.350 -0.007 0.000 0.288 28 T C 0.710 175.473 174.700 0.104 0.000 0.981 28 T CA 0.018 62.164 62.100 0.075 0.000 1.031 28 T CB -0.486 68.486 68.868 0.174 0.000 0.976 28 T HN 0.567 nan 8.240 nan 0.000 0.612 29 F N 3.786 123.448 119.950 -0.480 0.000 2.065 29 F HA -0.233 4.290 4.527 -0.006 0.000 0.298 29 F C 2.501 178.302 175.800 0.001 0.000 1.112 29 F CA 2.220 59.959 58.000 -0.435 0.000 1.212 29 F CB -0.636 38.082 39.000 -0.469 0.000 0.975 29 F HN 0.563 nan 8.300 nan 0.000 0.476 30 S N -1.032 114.659 115.700 -0.015 0.000 2.488 30 S HA -0.170 4.296 4.470 -0.007 0.000 0.246 30 S C 1.710 176.260 174.600 -0.083 0.000 0.992 30 S CA 1.223 59.374 58.200 -0.081 0.000 0.963 30 S CB -0.883 62.321 63.200 0.006 0.000 0.754 30 S HN 0.421 nan 8.310 nan 0.000 0.519 31 S N 0.121 115.819 115.700 -0.004 0.000 2.535 31 S HA 0.403 4.869 4.470 -0.007 0.000 0.214 31 S C -0.109 174.314 174.600 -0.295 0.000 0.980 31 S CA -0.384 57.719 58.200 -0.162 0.000 0.907 31 S CB -0.103 62.944 63.200 -0.256 0.000 0.790 31 S HN 0.474 nan 8.310 nan 0.000 0.510 32 F N 1.484 121.379 119.950 -0.092 0.000 2.538 32 F HA 0.690 5.213 4.527 -0.007 0.000 0.325 32 F C 0.989 176.669 175.800 -0.201 0.000 1.066 32 F CA -1.156 56.797 58.000 -0.079 0.000 0.946 32 F CB 0.760 39.782 39.000 0.037 0.000 1.199 32 F HN 0.029 nan 8.300 nan 0.000 0.473 33 G N 1.743 110.582 108.800 0.065 0.000 2.562 33 G HA2 0.599 4.554 3.960 -0.007 0.000 0.275 33 G HA3 0.599 4.554 3.960 -0.007 0.000 0.275 33 G C -0.728 174.053 174.900 -0.197 0.000 1.196 33 G CA -0.605 44.397 45.100 -0.163 0.000 0.908 33 G HN 0.355 nan 8.290 nan 0.000 0.524 34 M N -0.540 118.798 119.600 -0.436 0.000 2.658 34 M HA 0.452 4.928 4.480 -0.007 0.000 0.295 34 M C -0.982 175.108 176.300 -0.349 0.000 1.248 34 M CA -0.766 54.335 55.300 -0.330 0.000 0.843 34 M CB 2.000 34.451 32.600 -0.248 0.000 1.749 34 M HN 0.672 nan 8.290 nan 0.000 0.464 35 H N -1.623 117.451 119.070 0.005 0.000 2.834 35 H HA 0.601 5.153 4.556 -0.007 0.000 0.369 35 H C -1.687 173.631 175.328 -0.017 0.000 1.174 35 H CA -0.330 55.821 56.048 0.172 0.000 1.165 35 H CB 2.141 32.074 29.762 0.285 0.000 1.820 35 H HN 0.623 nan 8.280 nan 0.000 0.558 36 W N 1.541 123.011 121.300 0.283 0.000 2.756 36 W HA 0.541 5.197 4.660 -0.007 0.000 0.333 36 W C -1.374 175.217 176.519 0.119 0.000 1.025 36 W CA -0.518 56.953 57.345 0.209 0.000 1.246 36 W CB 1.747 31.321 29.460 0.190 0.000 1.358 36 W HN 0.225 nan 8.180 nan 0.000 0.444 37 V N 4.402 124.623 119.914 0.512 0.000 2.815 37 V HA 0.661 4.777 4.120 -0.007 0.000 0.314 37 V C -0.281 175.968 176.094 0.259 0.000 1.064 37 V CA -0.977 61.532 62.300 0.348 0.000 0.952 37 V CB 2.228 34.301 31.823 0.416 0.000 1.020 37 V HN 0.600 nan 8.190 nan 0.000 0.439 38 R N 2.381 122.907 120.500 0.043 0.000 2.836 38 R HA 0.801 5.137 4.340 -0.007 0.000 0.269 38 R C -1.155 175.117 176.300 -0.047 0.000 1.010 38 R CA -0.949 54.989 56.100 -0.270 0.000 0.930 38 R CB 1.830 31.660 30.300 -0.782 0.000 1.218 38 R HN 0.558 nan 8.270 nan 0.000 0.473 39 Q N 1.310 121.071 119.800 -0.064 0.000 2.374 39 Q HA 0.470 4.806 4.340 -0.007 0.000 0.250 39 Q C -1.396 174.619 176.000 0.025 0.000 0.918 39 Q CA -0.577 55.254 55.803 0.047 0.000 0.778 39 Q CB 2.103 30.946 28.738 0.175 0.000 1.328 39 Q HN 0.882 nan 8.270 nan 0.000 0.445 40 A N 5.090 127.925 122.820 0.024 0.000 2.466 40 A HA 0.304 4.620 4.320 -0.007 0.000 0.238 40 A C -1.782 175.839 177.584 0.063 0.000 1.074 40 A CA -0.816 51.248 52.037 0.044 0.000 0.774 40 A CB -0.099 18.929 19.000 0.046 0.000 1.015 40 A HN 0.725 nan 8.150 nan 0.000 0.498 41 P HA -0.220 nan 4.420 nan 0.000 0.216 41 P C 0.463 177.807 177.300 0.073 0.000 1.151 41 P CA 2.038 65.187 63.100 0.081 0.000 0.953 41 P CB 0.118 31.872 31.700 0.091 0.000 0.789 42 E N -1.373 118.867 120.200 0.066 0.000 2.423 42 E HA 0.145 4.491 4.350 -0.007 0.000 0.198 42 E C 0.111 176.741 176.600 0.050 0.000 1.038 42 E CA -0.026 56.409 56.400 0.057 0.000 1.011 42 E CB 0.050 29.782 29.700 0.054 0.000 1.118 42 E HN 0.274 nan 8.360 nan 0.000 0.451 43 K N -0.635 119.796 120.400 0.051 0.000 2.346 43 K HA 0.578 4.894 4.320 -0.007 0.000 0.238 43 K C 0.302 176.930 176.600 0.047 0.000 1.039 43 K CA -0.972 55.342 56.287 0.045 0.000 0.861 43 K CB 1.745 34.271 32.500 0.042 0.000 1.278 43 K HN 0.080 nan 8.250 nan 0.000 0.460 44 G N 0.272 109.096 108.800 0.041 0.000 2.532 44 G HA2 0.412 4.368 3.960 -0.007 0.000 0.291 44 G HA3 0.412 4.368 3.960 -0.007 0.000 0.291 44 G C -0.266 174.664 174.900 0.052 0.000 1.349 44 G CA -0.869 44.256 45.100 0.041 0.000 1.038 44 G HN 0.352 nan 8.290 nan 0.000 0.518 45 L N -0.047 121.207 121.223 0.052 0.000 2.483 45 L HA 0.273 4.609 4.340 -0.007 0.000 0.276 45 L C 0.416 177.332 176.870 0.077 0.000 1.213 45 L CA 0.401 55.284 54.840 0.073 0.000 0.843 45 L CB 0.752 42.841 42.059 0.050 0.000 1.107 45 L HN 0.701 nan 8.230 nan 0.000 0.487 46 E N 2.671 122.931 120.200 0.101 0.000 2.281 46 E HA 0.124 4.470 4.350 -0.007 0.000 0.266 46 E C -1.340 175.366 176.600 0.176 0.000 0.893 46 E CA -0.812 55.659 56.400 0.119 0.000 0.798 46 E CB 0.919 30.657 29.700 0.063 0.000 1.245 46 E HN 0.446 nan 8.360 nan 0.000 0.410 47 W N 5.626 126.975 121.300 0.081 0.000 2.193 47 W HA 0.204 4.861 4.660 -0.006 0.000 0.338 47 W C -0.374 176.255 176.519 0.183 0.000 1.310 47 W CA 0.139 57.572 57.345 0.146 0.000 1.243 47 W CB 1.092 30.617 29.460 0.108 0.000 1.165 47 W HN 0.454 nan 8.180 nan 0.000 0.566 48 V N 4.351 123.845 119.914 -0.701 0.000 2.840 48 V HA 0.491 4.607 4.120 -0.007 0.000 0.234 48 V C 0.704 176.249 176.094 -0.916 0.000 1.159 48 V CA 0.920 62.892 62.300 -0.547 0.000 1.194 48 V CB -0.431 31.367 31.823 -0.041 0.000 0.971 48 V HN 0.730 nan 8.190 nan 0.000 0.494 49 A N -1.303 120.982 122.820 -0.892 0.000 2.599 49 A HA 0.773 5.089 4.320 -0.007 0.000 0.290 49 A C -2.213 175.505 177.584 0.222 0.000 1.101 49 A CA -0.339 51.467 52.037 -0.385 0.000 0.674 49 A CB 1.649 20.717 19.000 0.113 0.000 1.277 49 A HN 0.251 nan 8.150 nan 0.000 0.419 50 Y N 0.016 120.534 120.300 0.363 0.000 2.534 50 Y HA 0.809 5.355 4.550 -0.006 0.000 0.345 50 Y C -0.857 175.065 175.900 0.036 0.000 1.031 50 Y CA -0.735 57.595 58.100 0.384 0.000 1.022 50 Y CB 1.507 40.404 38.460 0.727 0.000 1.292 50 Y HN 0.984 nan 8.280 nan 0.000 0.459 51 I N 1.314 121.290 120.570 -0.990 0.000 3.560 51 I HA 0.315 4.481 4.170 -0.007 0.000 0.308 51 I C 0.119 175.640 176.117 -0.993 0.000 1.202 51 I CA -0.220 60.619 61.300 -0.768 0.000 1.023 51 I CB 1.983 39.792 38.000 -0.319 0.000 1.347 51 I HN 0.710 nan 8.210 nan 0.000 0.467 52 S N -0.457 115.107 115.700 -0.226 0.000 2.486 52 S HA 0.137 4.602 4.470 -0.007 0.000 0.220 52 S C 1.344 175.850 174.600 -0.157 0.000 1.011 52 S CA 0.476 58.538 58.200 -0.230 0.000 0.921 52 S CB 0.162 63.242 63.200 -0.200 0.000 0.785 52 S HN 0.822 nan 8.310 nan 0.000 0.517 53 G N 0.440 109.166 108.800 -0.123 0.000 3.042 53 G HA2 0.325 4.281 3.960 -0.007 0.000 0.212 53 G HA3 0.325 4.281 3.960 -0.007 0.000 0.212 53 G C 0.502 175.358 174.900 -0.073 0.000 1.166 53 G CA 0.187 45.239 45.100 -0.080 0.000 0.767 53 G HN 0.546 nan 8.290 nan 0.000 0.546 54 S N -0.510 115.125 115.700 -0.108 0.000 3.319 54 S HA -0.277 4.189 4.470 -0.007 0.000 0.319 54 S C 1.950 176.505 174.600 -0.075 0.000 1.236 54 S CA 1.079 59.223 58.200 -0.093 0.000 0.964 54 S CB -1.792 61.387 63.200 -0.035 0.000 1.040 54 S HN 0.872 nan 8.310 nan 0.000 0.620 55 S N -1.253 114.399 115.700 -0.079 0.000 2.478 55 S HA 0.181 4.647 4.470 -0.007 0.000 0.222 55 S C 0.683 175.237 174.600 -0.076 0.000 1.008 55 S CA 0.239 58.406 58.200 -0.055 0.000 0.928 55 S CB 0.247 63.424 63.200 -0.037 0.000 0.781 55 S HN 0.449 nan 8.310 nan 0.000 0.518 56 T N 2.405 116.880 114.554 -0.132 0.000 2.792 56 T HA 0.684 5.030 4.350 -0.007 0.000 0.280 56 T C -0.858 173.641 174.700 -0.334 0.000 0.990 56 T CA -0.406 61.569 62.100 -0.208 0.000 0.960 56 T CB 1.069 69.839 68.868 -0.164 0.000 0.939 56 T HN 0.193 nan 8.240 nan 0.000 0.439 57 I N 3.669 124.013 120.570 -0.376 0.000 2.534 57 I HA 0.412 4.578 4.170 -0.007 0.000 0.288 57 I C -1.412 174.477 176.117 -0.380 0.000 1.077 57 I CA -0.954 60.113 61.300 -0.388 0.000 1.051 57 I CB 1.776 39.612 38.000 -0.274 0.000 1.234 57 I HN 0.503 nan 8.210 nan 0.000 0.425 58 Y N 5.206 125.530 120.300 0.040 0.000 2.429 58 Y HA 0.612 5.158 4.550 -0.007 0.000 0.342 58 Y C -0.730 175.189 175.900 0.031 0.000 1.004 58 Y CA -1.237 56.995 58.100 0.220 0.000 1.075 58 Y CB 1.564 40.380 38.460 0.593 0.000 1.214 58 Y HN 0.288 nan 8.280 nan 0.000 0.455 59 Y N 0.103 120.715 120.300 0.519 0.000 2.499 59 Y HA 0.710 5.256 4.550 -0.007 0.000 0.347 59 Y C 0.137 176.176 175.900 0.231 0.000 0.987 59 Y CA -1.724 56.498 58.100 0.204 0.000 1.044 59 Y CB 1.591 40.128 38.460 0.129 0.000 1.245 59 Y HN 0.707 nan 8.280 nan 0.000 0.461 60 A N 1.403 124.322 122.820 0.165 0.000 2.407 60 A HA 0.155 4.471 4.320 -0.007 0.000 0.248 60 A C 0.879 178.555 177.584 0.153 0.000 1.082 60 A CA -0.227 51.944 52.037 0.223 0.000 0.785 60 A CB 0.149 19.178 19.000 0.049 0.000 1.020 60 A HN 0.886 nan 8.150 nan 0.000 0.489 61 D N 1.306 121.797 120.400 0.151 0.000 2.158 61 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 61 D C 1.871 178.181 176.300 0.017 0.000 0.995 61 D CA 2.222 56.275 54.000 0.088 0.000 0.846 61 D CB -0.347 40.500 40.800 0.078 0.000 0.941 61 D HN 0.655 nan 8.370 nan 0.000 0.456 62 T N 0.397 114.942 114.554 -0.014 0.000 2.708 62 T HA -0.118 4.228 4.350 -0.007 0.000 0.266 62 T C 2.019 176.596 174.700 -0.205 0.000 1.037 62 T CA 1.664 63.715 62.100 -0.081 0.000 1.146 62 T CB -0.176 68.644 68.868 -0.079 0.000 0.865 62 T HN 0.211 nan 8.240 nan 0.000 0.435 63 V N -1.009 118.705 119.914 -0.334 0.000 3.647 63 V HA 0.406 4.522 4.120 -0.007 0.000 0.279 63 V C 0.611 176.491 176.094 -0.356 0.000 1.314 63 V CA -0.448 61.450 62.300 -0.670 0.000 1.125 63 V CB -0.732 30.328 31.823 -1.272 0.000 0.907 63 V HN 0.136 nan 8.190 nan 0.000 0.434 64 K N 1.686 121.995 120.400 -0.152 0.000 2.436 64 K HA 0.422 4.738 4.320 -0.007 0.000 0.282 64 K C 1.308 177.840 176.600 -0.113 0.000 1.044 64 K CA 1.294 57.532 56.287 -0.082 0.000 1.028 64 K CB -0.109 32.422 32.500 0.052 0.000 0.919 64 K HN 0.731 nan 8.250 nan 0.000 0.474 65 G N 3.988 112.677 108.800 -0.185 0.000 2.213 65 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.236 65 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.236 65 G C 0.881 175.738 174.900 -0.071 0.000 0.991 65 G CA 0.374 45.410 45.100 -0.106 0.000 0.629 65 G HN 0.663 nan 8.290 nan 0.000 0.517 66 R N -1.282 119.198 120.500 -0.033 0.000 2.310 66 R HA 0.396 4.732 4.340 -0.007 0.000 0.199 66 R C 0.192 176.681 176.300 0.315 0.000 0.891 66 R CA 0.158 56.343 56.100 0.141 0.000 1.060 66 R CB 0.383 30.816 30.300 0.222 0.000 1.188 66 R HN 0.252 nan 8.270 nan 0.000 0.607 67 F N 0.564 120.377 119.950 -0.230 0.000 2.432 67 F HA 0.445 4.969 4.527 -0.005 0.000 0.329 67 F C 0.287 175.884 175.800 -0.338 0.000 1.076 67 F CA -1.097 56.777 58.000 -0.210 0.000 1.018 67 F CB 1.857 40.783 39.000 -0.122 0.000 1.201 67 F HN -0.343 nan 8.300 nan 0.000 0.489 68 T N 3.478 118.069 114.554 0.062 0.000 2.965 68 T HA 0.412 4.758 4.350 -0.007 0.000 0.306 68 T C -0.504 174.395 174.700 0.332 0.000 0.991 68 T CA -0.363 61.836 62.100 0.166 0.000 1.001 68 T CB 0.946 69.861 68.868 0.079 0.000 0.984 68 T HN 0.474 nan 8.240 nan 0.000 0.446 69 I N 3.845 124.752 120.570 0.562 0.000 2.581 69 I HA 0.599 4.765 4.170 -0.007 0.000 0.288 69 I C 0.137 176.432 176.117 0.295 0.000 1.047 69 I CA 0.442 61.982 61.300 0.399 0.000 1.374 69 I CB 0.633 38.832 38.000 0.332 0.000 1.423 69 I HN 0.776 nan 8.210 nan 0.000 0.549 70 S N 6.427 122.325 115.700 0.329 0.000 2.643 70 S HA 0.767 5.233 4.470 -0.007 0.000 0.270 70 S C -1.105 173.713 174.600 0.364 0.000 1.166 70 S CA -1.136 57.246 58.200 0.303 0.000 0.815 70 S CB 2.077 65.454 63.200 0.295 0.000 1.139 70 S HN 0.850 nan 8.310 nan 0.000 0.472 71 R N -0.311 120.392 120.500 0.338 0.000 2.663 71 R HA 0.631 4.967 4.340 -0.007 0.000 0.267 71 R C -2.439 174.056 176.300 0.325 0.000 1.038 71 R CA -0.731 55.549 56.100 0.301 0.000 0.886 71 R CB 1.338 31.764 30.300 0.210 0.000 1.249 71 R HN 0.594 nan 8.270 nan 0.000 0.463 72 D N 1.178 121.755 120.400 0.294 0.000 2.408 72 D HA 0.194 4.830 4.640 -0.007 0.000 0.261 72 D C -0.276 176.152 176.300 0.214 0.000 1.190 72 D CA -0.441 53.707 54.000 0.246 0.000 0.910 72 D CB 1.195 42.161 40.800 0.277 0.000 1.097 72 D HN 0.494 nan 8.370 nan 0.000 0.522 73 N N 2.623 121.479 118.700 0.261 0.000 2.036 73 N HA -0.111 4.625 4.740 -0.007 0.000 0.195 73 N C -1.154 174.450 175.510 0.157 0.000 1.037 73 N CA 1.151 54.388 53.050 0.311 0.000 0.855 73 N CB -0.811 37.777 38.487 0.169 0.000 1.033 73 N HN 0.493 nan 8.380 nan 0.000 0.423 74 P HA -0.049 nan 4.420 nan 0.000 0.239 74 P C 0.506 177.788 177.300 -0.030 0.000 1.184 74 P CA 1.159 64.270 63.100 0.019 0.000 0.760 74 P CB 0.092 31.804 31.700 0.021 0.000 0.884 75 K N -0.145 120.224 120.400 -0.052 0.000 2.387 75 K HA 0.126 4.442 4.320 -0.007 0.000 0.203 75 K C 0.105 176.531 176.600 -0.291 0.000 1.030 75 K CA -0.160 56.061 56.287 -0.109 0.000 1.099 75 K CB -0.175 32.311 32.500 -0.024 0.000 0.863 75 K HN -0.262 nan 8.250 nan 0.000 0.529 76 N N 0.951 119.367 118.700 -0.473 0.000 2.696 76 N HA -0.155 4.581 4.740 -0.007 0.000 0.249 76 N C -1.456 173.242 175.510 -1.354 0.000 1.090 76 N CA 1.524 53.895 53.050 -1.132 0.000 0.716 76 N CB -1.079 36.992 38.487 -0.694 0.000 1.020 76 N HN 0.157 nan 8.380 nan 0.000 0.548 77 T N 0.151 114.135 114.554 -0.951 0.000 2.824 77 T HA 0.557 4.903 4.350 -0.007 0.000 0.282 77 T C -0.170 174.192 174.700 -0.562 0.000 0.993 77 T CA -0.646 61.028 62.100 -0.711 0.000 0.967 77 T CB 2.105 70.621 68.868 -0.587 0.000 0.960 77 T HN 0.127 nan 8.240 nan 0.000 0.441 78 L N 3.378 124.361 121.223 -0.401 0.000 2.343 78 L HA 0.811 5.147 4.340 -0.007 0.000 0.275 78 L C -1.582 175.118 176.870 -0.284 0.000 1.056 78 L CA -0.461 54.302 54.840 -0.128 0.000 0.804 78 L CB 0.514 42.556 42.059 -0.029 0.000 1.203 78 L HN 0.526 nan 8.230 nan 0.000 0.440 79 F N 4.113 124.318 119.950 0.425 0.000 2.588 79 F HA 0.600 5.123 4.527 -0.006 0.000 0.314 79 F C -0.693 175.342 175.800 0.391 0.000 1.069 79 F CA -0.798 57.421 58.000 0.365 0.000 0.931 79 F CB 1.821 40.927 39.000 0.175 0.000 1.260 79 F HN 0.207 nan 8.300 nan 0.000 0.465 80 L N 3.126 124.486 121.223 0.229 0.000 2.457 80 L HA 0.408 4.744 4.340 -0.007 0.000 0.266 80 L C -1.283 175.444 176.870 -0.237 0.000 0.979 80 L CA -0.548 54.161 54.840 -0.219 0.000 0.857 80 L CB 1.504 42.903 42.059 -1.099 0.000 1.213 80 L HN 0.712 nan 8.230 nan 0.000 0.418 81 Q N 4.463 124.176 119.800 -0.145 0.000 2.235 81 Q HA 0.757 5.093 4.340 -0.007 0.000 0.250 81 Q C -1.776 173.997 176.000 -0.378 0.000 0.909 81 Q CA 0.054 55.731 55.803 -0.209 0.000 0.910 81 Q CB 1.522 30.195 28.738 -0.109 0.000 1.223 81 Q HN 0.664 nan 8.270 nan 0.000 0.432 82 L N 3.227 124.470 121.223 0.033 0.000 2.847 82 L HA 0.427 4.763 4.340 -0.007 0.000 0.261 82 L C -1.006 175.904 176.870 0.067 0.000 0.926 82 L CA -0.593 54.282 54.840 0.058 0.000 1.010 82 L CB 1.890 43.941 42.059 -0.014 0.000 1.538 82 L HN 0.546 nan 8.230 nan 0.000 0.465 83 R N -0.000 120.558 120.500 0.098 0.000 2.782 83 R HA 0.495 4.831 4.340 -0.007 0.000 0.258 83 R C 1.201 177.555 176.300 0.089 0.000 1.055 83 R CA 0.088 56.234 56.100 0.078 0.000 1.065 83 R CB 1.465 31.808 30.300 0.070 0.000 1.172 83 R HN 0.647 nan 8.270 nan 0.000 0.510 84 S N 0.035 115.780 115.700 0.076 0.000 2.383 84 S HA -0.172 4.294 4.470 -0.007 0.000 0.229 84 S C 0.998 175.656 174.600 0.096 0.000 1.030 84 S CA 1.374 59.624 58.200 0.084 0.000 1.002 84 S CB -0.259 62.983 63.200 0.069 0.000 0.829 84 S HN 0.600 nan 8.310 nan 0.000 0.467 85 E N 1.702 121.954 120.200 0.086 0.000 2.401 85 E HA -0.049 4.297 4.350 -0.007 0.000 0.199 85 E C 0.934 177.606 176.600 0.120 0.000 1.023 85 E CA 1.073 57.524 56.400 0.085 0.000 0.859 85 E CB -0.323 29.413 29.700 0.061 0.000 0.780 85 E HN 0.619 nan 8.360 nan 0.000 0.523 86 D N -0.452 120.049 120.400 0.167 0.000 2.349 86 D HA -0.013 4.623 4.640 -0.007 0.000 0.215 86 D C -0.075 176.403 176.300 0.297 0.000 1.016 86 D CA 0.395 54.562 54.000 0.279 0.000 0.870 86 D CB -0.005 40.996 40.800 0.336 0.000 0.917 86 D HN -0.035 nan 8.370 nan 0.000 0.524 87 T N 1.513 116.184 114.554 0.196 0.000 2.761 87 T HA 0.497 4.843 4.350 -0.007 0.000 0.287 87 T C 0.159 174.968 174.700 0.181 0.000 0.931 87 T CA 0.048 62.257 62.100 0.181 0.000 1.164 87 T CB 0.374 69.326 68.868 0.140 0.000 0.876 87 T HN 0.150 nan 8.240 nan 0.000 0.534 88 A N 4.007 126.972 122.820 0.241 0.000 2.483 88 A HA 0.705 5.021 4.320 -0.007 0.000 0.294 88 A C -1.253 176.424 177.584 0.154 0.000 1.077 88 A CA -0.999 51.112 52.037 0.123 0.000 0.633 88 A CB 0.955 19.935 19.000 -0.035 0.000 1.318 88 A HN 0.627 nan 8.150 nan 0.000 0.455 89 M N 1.330 120.928 119.600 -0.004 0.000 2.084 89 M HA 0.594 5.070 4.480 -0.007 0.000 0.351 89 M C -1.769 174.341 176.300 -0.317 0.000 1.240 89 M CA 0.007 55.244 55.300 -0.105 0.000 1.083 89 M CB -0.331 32.184 32.600 -0.142 0.000 1.593 89 M HN 0.474 nan 8.290 nan 0.000 0.463 90 Y N 4.741 124.873 120.300 -0.280 0.000 2.310 90 Y HA 0.520 5.067 4.550 -0.005 0.000 0.326 90 Y C -1.111 174.717 175.900 -0.119 0.000 1.151 90 Y CA -0.115 57.925 58.100 -0.100 0.000 1.195 90 Y CB 0.864 39.312 38.460 -0.020 0.000 1.210 90 Y HN 0.531 nan 8.280 nan 0.000 0.483 91 Y N 0.980 121.616 120.300 0.560 0.000 2.457 91 Y HA 0.524 5.070 4.550 -0.006 0.000 0.343 91 Y C -0.294 175.773 175.900 0.278 0.000 0.994 91 Y CA -1.663 56.675 58.100 0.396 0.000 1.031 91 Y CB 1.209 39.813 38.460 0.239 0.000 1.246 91 Y HN 0.706 nan 8.280 nan 0.000 0.449 92 c N 0.618 119.209 118.600 -0.016 0.000 2.358 92 c HA 1.041 5.607 4.570 -0.007 0.000 0.354 92 c C 0.072 174.081 174.090 -0.135 0.000 1.183 92 c CA -0.805 55.205 56.329 -0.531 0.000 2.150 92 c CB 0.574 42.393 42.510 -1.151 0.000 2.361 92 c HN 1.069 nan 8.230 nan 0.000 0.535 93 A N 1.672 124.416 122.820 -0.127 0.000 2.574 93 A HA 0.760 5.076 4.320 -0.007 0.000 0.297 93 A C -0.514 176.982 177.584 -0.146 0.000 1.062 93 A CA -0.667 51.319 52.037 -0.086 0.000 0.686 93 A CB 0.916 19.890 19.000 -0.043 0.000 1.285 93 A HN 1.013 nan 8.150 nan 0.000 0.403 94 R N 0.624 121.009 120.500 -0.190 0.000 2.734 94 R HA 0.274 4.610 4.340 -0.007 0.000 0.266 94 R C 1.649 177.859 176.300 -0.150 0.000 1.044 94 R CA 1.070 57.036 56.100 -0.223 0.000 1.128 94 R CB 0.491 30.510 30.300 -0.468 0.000 1.010 94 R HN 1.009 nan 8.270 nan 0.000 0.461 95 G N 1.848 110.625 108.800 -0.038 0.000 2.507 95 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.221 95 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.221 95 G C 0.640 175.640 174.900 0.166 0.000 1.119 95 G CA 1.300 46.451 45.100 0.085 0.000 0.751 95 G HN 0.866 nan 8.290 nan 0.000 0.574 96 D N -1.728 118.738 120.400 0.110 0.000 2.342 96 D HA 0.029 4.665 4.640 -0.007 0.000 0.221 96 D C 0.093 176.505 176.300 0.186 0.000 1.101 96 D CA -1.086 53.013 54.000 0.164 0.000 0.837 96 D CB -0.687 40.225 40.800 0.186 0.000 0.938 96 D HN 0.376 nan 8.370 nan 0.000 0.508 97 Y N -0.431 119.945 120.300 0.125 0.000 3.225 97 Y HA -0.297 4.249 4.550 -0.007 0.000 0.211 97 Y C -0.307 175.589 175.900 -0.008 0.000 1.223 97 Y CA -0.088 58.045 58.100 0.054 0.000 1.284 97 Y CB -2.910 35.558 38.460 0.013 0.000 1.367 97 Y HN 0.246 nan 8.280 nan 0.000 0.566 98 Y N 1.303 121.570 120.300 -0.056 0.000 2.569 98 Y HA 0.390 4.936 4.550 -0.007 0.000 0.332 98 Y C 1.283 177.129 175.900 -0.089 0.000 1.120 98 Y CA -0.168 57.870 58.100 -0.104 0.000 1.416 98 Y CB 0.369 38.678 38.460 -0.252 0.000 1.210 98 Y HN 0.337 nan 8.280 nan 0.000 0.528 99 G N 3.599 112.093 108.800 -0.510 0.000 2.484 99 G HA2 0.398 4.354 3.960 -0.007 0.000 0.235 99 G HA3 0.398 4.354 3.960 -0.007 0.000 0.235 99 G C 0.166 174.961 174.900 -0.174 0.000 1.282 99 G CA 0.220 45.142 45.100 -0.297 0.000 0.857 99 G HN 1.106 nan 8.290 nan 0.000 0.571 100 G N -0.567 108.211 108.800 -0.038 0.000 2.793 100 G HA2 0.788 4.744 3.960 -0.007 0.000 0.248 100 G HA3 0.788 4.744 3.960 -0.007 0.000 0.248 100 G C -0.572 174.207 174.900 -0.202 0.000 1.198 100 G CA 0.143 45.199 45.100 -0.072 0.000 0.865 100 G HN 1.298 nan 8.290 nan 0.000 0.534 101 A N -1.343 121.248 122.820 -0.382 0.000 2.264 101 A HA 0.587 4.903 4.320 -0.007 0.000 0.304 101 A C 0.711 177.987 177.584 -0.514 0.000 1.100 101 A CA -0.460 51.096 52.037 -0.802 0.000 0.839 101 A CB 0.457 18.282 19.000 -1.958 0.000 1.121 101 A HN 0.657 nan 8.150 nan 0.000 0.496 102 Y N -0.113 119.846 120.300 -0.568 0.000 2.298 102 Y HA -0.221 4.324 4.550 -0.007 0.000 0.287 102 Y C 1.957 177.823 175.900 -0.057 0.000 1.164 102 Y CA 1.870 59.841 58.100 -0.216 0.000 1.229 102 Y CB -0.414 37.987 38.460 -0.099 0.000 0.977 102 Y HN 0.931 nan 8.280 nan 0.000 0.538 103 W N -0.699 120.697 121.300 0.159 0.000 2.576 103 W HA 0.466 5.122 4.660 -0.006 0.000 0.270 103 W C 0.962 177.517 176.519 0.061 0.000 1.255 103 W CA 0.842 58.230 57.345 0.070 0.000 1.314 103 W CB -0.638 28.855 29.460 0.055 0.000 1.101 103 W HN 0.082 nan 8.180 nan 0.000 0.595 104 G N -0.033 108.891 108.800 0.208 0.000 2.356 104 G HA2 0.276 4.232 3.960 -0.007 0.000 0.266 104 G HA3 0.276 4.232 3.960 -0.007 0.000 0.266 104 G C -1.880 173.134 174.900 0.190 0.000 1.312 104 G CA -0.899 44.336 45.100 0.224 0.000 0.922 104 G HN 0.155 nan 8.290 nan 0.000 0.480 105 Q N -0.405 119.553 119.800 0.263 0.000 2.356 105 Q HA 0.641 4.977 4.340 -0.007 0.000 0.270 105 Q C 0.241 176.533 176.000 0.486 0.000 1.058 105 Q CA 1.199 57.193 55.803 0.318 0.000 0.802 105 Q CB 1.648 30.532 28.738 0.244 0.000 1.303 105 Q HN 2.559 nan 8.270 nan 0.000 0.444 106 G N 1.059 110.150 108.800 0.485 0.000 2.829 106 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.628 106 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.628 106 G C -0.869 174.115 174.900 0.139 0.000 1.412 106 G CA -0.289 44.914 45.100 0.172 0.000 0.864 106 G HN 0.790 nan 8.290 nan 0.000 0.544 107 T N -0.451 114.125 114.554 0.037 0.000 2.921 107 T HA 0.548 4.894 4.350 -0.007 0.000 0.297 107 T C -0.576 174.140 174.700 0.027 0.000 1.013 107 T CA -0.154 61.983 62.100 0.062 0.000 0.990 107 T CB 1.137 70.063 68.868 0.096 0.000 1.023 107 T HN 1.653 nan 8.240 nan 0.000 0.447 108 L N 6.532 127.757 121.223 0.003 0.000 2.312 108 L HA 0.860 5.196 4.340 -0.007 0.000 0.281 108 L C -0.710 176.153 176.870 -0.011 0.000 1.070 108 L CA -0.368 54.483 54.840 0.018 0.000 0.805 108 L CB 1.331 43.386 42.059 -0.007 0.000 1.174 108 L HN 0.463 nan 8.230 nan 0.000 0.434 109 V N 4.046 123.974 119.914 0.024 0.000 2.525 109 V HA 0.660 4.776 4.120 -0.007 0.000 0.299 109 V C -0.531 175.579 176.094 0.027 0.000 1.034 109 V CA 0.039 62.314 62.300 -0.042 0.000 0.863 109 V CB 1.901 33.609 31.823 -0.191 0.000 0.999 109 V HN 0.924 nan 8.190 nan 0.000 0.423 110 T N 6.005 120.566 114.554 0.012 0.000 2.829 110 T HA 0.605 4.951 4.350 -0.007 0.000 0.282 110 T C -0.374 174.373 174.700 0.078 0.000 0.990 110 T CA -0.349 61.789 62.100 0.063 0.000 1.028 110 T CB 1.527 70.415 68.868 0.034 0.000 0.951 110 T HN 0.702 nan 8.240 nan 0.000 0.460 111 V N 3.004 122.984 119.914 0.109 0.000 2.293 111 V HA 0.678 4.793 4.120 -0.007 0.000 0.275 111 V C 0.230 176.404 176.094 0.133 0.000 1.021 111 V CA -0.163 62.194 62.300 0.095 0.000 0.815 111 V CB 0.555 32.426 31.823 0.080 0.000 1.025 111 V HN 0.987 nan 8.190 nan 0.000 0.448 112 S N 3.013 118.807 115.700 0.157 0.000 3.407 112 S HA 0.852 5.318 4.470 -0.007 0.000 0.315 112 S C -0.251 174.412 174.600 0.106 0.000 1.211 112 S CA 0.393 58.690 58.200 0.162 0.000 1.148 112 S CB 1.004 64.401 63.200 0.329 0.000 1.511 112 S HN 0.929 nan 8.310 nan 0.000 0.604 116 T N 2.307 117.034 114.554 0.288 0.000 2.926 116 T HA 0.464 4.809 4.350 -0.007 0.000 0.307 116 T C -0.374 174.485 174.700 0.264 0.000 1.059 116 T CA 0.347 62.658 62.100 0.353 0.000 1.122 116 T CB 0.401 69.406 68.868 0.229 0.000 0.972 116 T HN 0.569 nan 8.240 nan 0.000 0.545 117 T N 1.566 116.304 114.554 0.305 0.000 3.295 117 T HA 0.555 4.901 4.350 -0.007 0.000 0.331 117 T C -0.274 174.535 174.700 0.182 0.000 1.142 117 T CA -0.777 61.443 62.100 0.200 0.000 1.078 117 T CB 1.321 70.289 68.868 0.167 0.000 1.150 117 T HN 0.817 nan 8.240 nan 0.000 0.465 118 A N 4.796 127.698 122.820 0.136 0.000 2.386 118 A HA 0.704 5.020 4.320 -0.007 0.000 0.248 118 A C -2.153 175.444 177.584 0.022 0.000 1.082 118 A CA -1.049 51.044 52.037 0.093 0.000 0.789 118 A CB -0.210 18.836 19.000 0.078 0.000 1.025 118 A HN 0.537 nan 8.150 nan 0.000 0.490 119 P HA 0.299 nan 4.420 nan 0.000 0.278 119 P C -0.727 176.522 177.300 -0.085 0.000 1.258 119 P CA -0.392 62.694 63.100 -0.024 0.000 0.811 119 P CB 1.270 32.885 31.700 -0.141 0.000 1.063 120 S N 0.345 115.968 115.700 -0.128 0.000 2.438 120 S HA 0.332 4.798 4.470 -0.007 0.000 0.316 120 S C -0.027 174.208 174.600 -0.608 0.000 1.084 120 S CA -0.601 57.382 58.200 -0.361 0.000 1.107 120 S CB 0.585 63.588 63.200 -0.329 0.000 0.981 120 S HN 0.177 nan 8.310 nan 0.000 0.466 121 V N 4.937 124.515 119.914 -0.559 0.000 2.407 121 V HA 0.398 4.513 4.120 -0.007 0.000 0.278 121 V C -1.224 174.562 176.094 -0.514 0.000 1.037 121 V CA -0.430 61.618 62.300 -0.420 0.000 0.900 121 V CB 0.292 31.977 31.823 -0.231 0.000 0.983 121 V HN 0.761 nan 8.190 nan 0.000 0.459 122 Y N 6.128 126.440 120.300 0.020 0.000 2.361 122 Y HA 0.486 5.032 4.550 -0.006 0.000 0.337 122 Y C -2.232 173.694 175.900 0.044 0.000 0.965 122 Y CA -3.292 54.828 58.100 0.033 0.000 1.091 122 Y CB 1.994 40.477 38.460 0.039 0.000 1.182 122 Y HN 0.438 nan 8.280 nan 0.000 0.450 123 P HA 0.223 nan 4.420 nan 0.000 0.282 123 P C -0.903 176.489 177.300 0.155 0.000 1.262 123 P CA -0.075 63.124 63.100 0.165 0.000 0.773 123 P CB 1.199 32.990 31.700 0.152 0.000 0.879 124 L N 2.990 124.297 121.223 0.139 0.000 2.297 124 L HA 0.567 4.903 4.340 -0.007 0.000 0.277 124 L C 0.815 177.700 176.870 0.026 0.000 1.040 124 L CA -0.753 54.141 54.840 0.089 0.000 0.867 124 L CB 0.980 43.093 42.059 0.090 0.000 1.244 124 L HN 0.335 nan 8.230 nan 0.000 0.433 125 A N 4.828 127.668 122.820 0.032 0.000 2.264 125 A HA 0.731 5.047 4.320 -0.007 0.000 0.304 125 A C -2.007 175.574 177.584 -0.005 0.000 1.100 125 A CA -1.338 50.692 52.037 -0.012 0.000 0.839 125 A CB 0.785 19.875 19.000 0.150 0.000 1.121 125 A HN 0.416 nan 8.150 nan 0.000 0.496 126 P HA 0.001 nan 4.420 nan 0.000 0.198 126 P C 1.248 178.588 177.300 0.067 0.000 1.020 126 P CA 1.860 64.973 63.100 0.022 0.000 0.835 126 P CB 0.121 31.847 31.700 0.044 0.000 0.659 127 V N -3.002 116.975 119.914 0.105 0.000 0.414 127 V HA -0.352 3.764 4.120 -0.007 0.000 0.092 127 V C 1.467 177.595 176.094 0.057 0.000 2.653 127 V CA 2.478 64.828 62.300 0.084 0.000 3.769 127 V CB -1.880 29.983 31.823 0.068 0.000 1.032 127 V HN 0.494 nan 8.190 nan 0.000 1.086 128 C N -1.982 117.345 119.300 0.043 0.000 2.845 128 C HA 0.652 5.107 4.460 -0.007 0.000 0.393 128 C C 2.140 177.143 174.990 0.021 0.000 1.712 128 C CA 0.558 59.593 59.018 0.028 0.000 2.337 128 C CB -0.275 27.476 27.740 0.018 0.000 2.312 128 C HN 2.104 nan 8.230 nan 0.000 0.623 129 G N 3.904 112.710 108.800 0.011 0.000 2.195 129 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.264 129 G HA3 -0.116 3.840 3.960 -0.007 0.000 0.264 129 G C -0.057 174.834 174.900 -0.014 0.000 0.765 129 G CA 1.303 46.396 45.100 -0.011 0.000 0.974 129 G HN 0.775 nan 8.290 nan 0.000 0.444 134 T N -0.738 113.816 114.554 -0.000 0.000 3.869 134 T HA 0.526 4.872 4.350 -0.007 0.000 0.331 134 T C 0.613 175.316 174.700 0.006 0.000 0.879 134 T CA 0.722 62.823 62.100 0.002 0.000 1.166 134 T CB -0.164 68.705 68.868 0.002 0.000 1.037 134 T HN 1.367 nan 8.240 nan 0.000 0.562 135 G N 0.687 109.492 108.800 0.008 0.000 2.725 135 G HA2 0.333 4.289 3.960 -0.007 0.000 0.098 135 G HA3 0.333 4.289 3.960 -0.007 0.000 0.098 135 G C -0.161 174.748 174.900 0.015 0.000 1.188 135 G CA 0.518 45.624 45.100 0.010 0.000 1.237 135 G HN 0.092 nan 8.290 nan 0.000 0.596 136 S N 1.026 116.734 115.700 0.015 0.000 2.720 136 S HA 0.309 4.775 4.470 -0.007 0.000 0.222 136 S C 0.660 175.273 174.600 0.022 0.000 0.958 136 S CA 0.725 58.937 58.200 0.020 0.000 0.943 136 S CB -0.504 62.706 63.200 0.017 0.000 0.779 136 S HN 0.873 nan 8.310 nan 0.000 0.526 137 S N 0.538 116.247 115.700 0.016 0.000 2.537 137 S HA 0.700 5.166 4.470 -0.007 0.000 0.301 137 S C -0.622 173.982 174.600 0.007 0.000 1.092 137 S CA -0.819 57.386 58.200 0.009 0.000 1.048 137 S CB 1.974 65.173 63.200 -0.002 0.000 1.053 137 S HN 0.052 nan 8.310 nan 0.000 0.501 138 V N 2.608 122.523 119.914 0.001 0.000 2.495 138 V HA 0.750 4.866 4.120 -0.007 0.000 0.298 138 V C -0.193 175.841 176.094 -0.102 0.000 1.031 138 V CA -0.275 62.014 62.300 -0.019 0.000 0.871 138 V CB 1.662 33.513 31.823 0.047 0.000 0.988 138 V HN 1.206 nan 8.190 nan 0.000 0.432 139 T N 5.574 120.057 114.554 -0.118 0.000 2.867 139 T HA 0.791 5.137 4.350 -0.007 0.000 0.282 139 T C -0.784 173.767 174.700 -0.249 0.000 1.000 139 T CA -0.620 61.382 62.100 -0.164 0.000 1.042 139 T CB 1.441 70.259 68.868 -0.083 0.000 0.973 139 T HN 0.447 nan 8.240 nan 0.000 0.465 140 L N 1.690 122.712 121.223 -0.335 0.000 2.301 140 L HA 0.932 5.268 4.340 -0.007 0.000 0.264 140 L C 0.654 177.421 176.870 -0.171 0.000 1.016 140 L CA -0.414 54.212 54.840 -0.357 0.000 0.821 140 L CB 2.022 43.740 42.059 -0.568 0.000 1.346 140 L HN 1.117 nan 8.230 nan 0.000 0.429 141 G N -1.256 107.566 108.800 0.037 0.000 2.949 141 G HA2 0.636 4.592 3.960 -0.007 0.000 0.285 141 G HA3 0.636 4.592 3.960 -0.007 0.000 0.285 141 G C -1.935 173.222 174.900 0.430 0.000 1.395 141 G CA -0.529 44.725 45.100 0.257 0.000 0.901 141 G HN 0.661 nan 8.290 nan 0.000 0.519 142 c N -0.050 118.773 118.600 0.371 0.000 2.832 142 c HA 0.606 5.172 4.570 -0.007 0.000 0.383 142 c C -1.353 172.834 174.090 0.161 0.000 1.046 142 c CA -0.707 55.742 56.329 0.201 0.000 1.242 142 c CB 0.261 42.751 42.510 -0.034 0.000 1.693 142 c HN 0.798 nan 8.230 nan 0.000 0.497 143 L N 6.719 128.034 121.223 0.153 0.000 2.287 143 L HA 0.751 5.087 4.340 -0.007 0.000 0.287 143 L C -0.608 176.324 176.870 0.105 0.000 1.022 143 L CA 0.068 55.011 54.840 0.172 0.000 0.814 143 L CB 1.588 43.794 42.059 0.245 0.000 1.217 143 L HN 0.513 nan 8.230 nan 0.000 0.420 144 V N 6.077 126.056 119.914 0.108 0.000 2.275 144 V HA 0.419 4.535 4.120 -0.007 0.000 0.272 144 V C -0.156 176.062 176.094 0.206 0.000 1.028 144 V CA -0.641 61.707 62.300 0.080 0.000 0.810 144 V CB 0.607 32.469 31.823 0.064 0.000 1.043 144 V HN 0.814 nan 8.190 nan 0.000 0.453 145 K N 2.516 123.009 120.400 0.155 0.000 2.318 145 K HA 0.819 5.135 4.320 -0.007 0.000 0.249 145 K C 0.343 177.037 176.600 0.157 0.000 0.942 145 K CA -0.321 56.075 56.287 0.183 0.000 0.808 145 K CB 2.138 34.758 32.500 0.200 0.000 1.189 145 K HN 0.846 nan 8.250 nan 0.000 0.428 146 G N 2.204 111.060 108.800 0.093 0.000 2.385 146 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.294 146 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.294 146 G C -0.855 174.110 174.900 0.109 0.000 1.070 146 G CA 0.646 45.779 45.100 0.056 0.000 1.172 146 G HN 0.798 nan 8.290 nan 0.000 0.516 147 Y N -1.612 118.711 120.300 0.038 0.000 2.602 147 Y HA 0.897 5.443 4.550 -0.007 0.000 0.342 147 Y C -0.665 175.344 175.900 0.182 0.000 1.029 147 Y CA -3.248 54.831 58.100 -0.034 0.000 1.080 147 Y CB 1.607 39.873 38.460 -0.324 0.000 1.284 147 Y HN 0.595 nan 8.280 nan 0.000 0.485 148 F N 3.066 123.148 119.950 0.220 0.000 2.669 148 F HA 0.608 5.131 4.527 -0.008 0.000 0.315 148 F C -3.098 172.937 175.800 0.391 0.000 1.109 148 F CA -1.825 56.358 58.000 0.305 0.000 1.028 148 F CB 2.337 41.413 39.000 0.126 0.000 1.287 148 F HN 0.464 nan 8.300 nan 0.000 0.452 149 P HA 0.269 nan 4.420 nan 0.000 0.301 149 P C -1.014 176.265 177.300 -0.034 0.000 1.309 149 P CA -0.296 62.304 63.100 -0.833 0.000 0.782 149 P CB 1.438 32.639 31.700 -0.832 0.000 1.282 150 E N 0.132 120.214 120.200 -0.195 0.000 2.371 150 E HA 0.279 4.625 4.350 -0.007 0.000 0.257 150 E C -1.759 174.784 176.600 -0.094 0.000 1.134 150 E CA -1.182 55.126 56.400 -0.153 0.000 0.919 150 E CB 0.167 29.628 29.700 -0.398 0.000 1.025 150 E HN 0.423 nan 8.360 nan 0.000 0.438 151 P HA 0.389 nan 4.420 nan 0.000 0.304 151 P C -0.876 176.385 177.300 -0.065 0.000 1.310 151 P CA -0.550 62.505 63.100 -0.075 0.000 0.796 151 P CB 1.277 32.926 31.700 -0.084 0.000 1.297 152 V N -0.990 118.836 119.914 -0.147 0.000 2.888 152 V HA 0.387 4.503 4.120 -0.007 0.000 0.309 152 V C -0.448 175.553 176.094 -0.155 0.000 1.114 152 V CA -0.331 61.834 62.300 -0.226 0.000 0.940 152 V CB 2.398 33.890 31.823 -0.552 0.000 1.021 152 V HN 0.566 nan 8.190 nan 0.000 0.426 153 T N 5.612 120.080 114.554 -0.145 0.000 2.779 153 T HA 0.671 5.017 4.350 -0.007 0.000 0.280 153 T C -0.512 174.107 174.700 -0.134 0.000 0.987 153 T CA -0.096 61.938 62.100 -0.110 0.000 0.966 153 T CB 1.163 69.976 68.868 -0.092 0.000 0.933 153 T HN 0.504 nan 8.240 nan 0.000 0.442 163 S N -0.190 115.532 115.700 0.036 0.000 3.477 163 S HA -0.194 4.272 4.470 -0.007 0.000 0.357 163 S C 1.340 175.946 174.600 0.011 0.000 1.083 163 S CA 1.864 60.070 58.200 0.011 0.000 1.042 163 S CB -1.268 61.940 63.200 0.013 0.000 0.911 163 S HN 1.130 nan 8.310 nan 0.000 0.490 164 G N -0.928 107.889 108.800 0.029 0.000 2.195 164 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.246 164 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.246 164 G C 0.884 175.800 174.900 0.027 0.000 0.984 164 G CA 0.714 45.825 45.100 0.019 0.000 0.633 164 G HN 0.846 nan 8.290 nan 0.000 0.525 165 S N -0.730 114.995 115.700 0.042 0.000 2.382 165 S HA 0.065 4.531 4.470 -0.007 0.000 0.228 165 S C 0.940 175.564 174.600 0.041 0.000 1.027 165 S CA 1.152 59.374 58.200 0.036 0.000 0.991 165 S CB 0.033 63.260 63.200 0.044 0.000 0.823 165 S HN 0.586 nan 8.310 nan 0.000 0.469 166 L N 2.556 123.825 121.223 0.077 0.000 2.270 166 L HA 0.375 4.711 4.340 -0.007 0.000 0.286 166 L C 0.747 177.654 176.870 0.061 0.000 1.059 166 L CA -0.134 54.743 54.840 0.061 0.000 0.839 166 L CB 0.448 42.564 42.059 0.095 0.000 1.221 166 L HN 0.125 nan 8.230 nan 0.000 0.431 167 S N 0.569 116.273 115.700 0.006 0.000 2.593 167 S HA 0.202 4.668 4.470 -0.007 0.000 0.235 167 S C 0.793 175.358 174.600 -0.060 0.000 1.059 167 S CA -0.051 58.143 58.200 -0.010 0.000 0.953 167 S CB 0.045 63.236 63.200 -0.015 0.000 0.897 167 S HN 0.508 nan 8.310 nan 0.000 0.507 168 S N 1.155 116.812 115.700 -0.071 0.000 2.537 168 S HA 0.615 5.081 4.470 -0.007 0.000 0.275 168 S C 0.608 175.123 174.600 -0.142 0.000 1.272 168 S CA 0.606 58.749 58.200 -0.096 0.000 1.050 168 S CB 0.090 63.249 63.200 -0.068 0.000 0.961 168 S HN 1.528 nan 8.310 nan 0.000 0.496 172 H N 3.670 122.645 119.070 -0.159 0.000 2.658 172 H HA 0.544 5.096 4.556 -0.007 0.000 0.337 172 H C -0.917 174.138 175.328 -0.454 0.000 1.009 172 H CA -0.383 55.447 56.048 -0.363 0.000 1.231 172 H CB 2.287 31.713 29.762 -0.560 0.000 1.508 172 H HN 0.680 nan 8.280 nan 0.000 0.517 173 T N 4.934 119.331 114.554 -0.262 0.000 2.788 173 T HA 0.258 4.604 4.350 -0.007 0.000 0.296 173 T C 0.086 174.649 174.700 -0.227 0.000 1.009 173 T CA -0.614 61.401 62.100 -0.143 0.000 0.949 173 T CB -0.140 68.730 68.868 0.002 0.000 0.946 173 T HN 0.199 nan 8.240 nan 0.000 0.453 174 F N 5.014 125.039 119.950 0.125 0.000 2.443 174 F HA 0.311 4.834 4.527 -0.007 0.000 0.353 174 F C -1.372 174.482 175.800 0.090 0.000 1.101 174 F CA -2.396 55.662 58.000 0.097 0.000 1.226 174 F CB -0.035 39.013 39.000 0.080 0.000 1.140 174 F HN 0.313 nan 8.300 nan 0.000 0.557 175 P HA 0.039 nan 4.420 nan 0.000 0.266 175 P C -0.605 176.794 177.300 0.166 0.000 1.193 175 P CA -0.258 62.933 63.100 0.151 0.000 0.770 175 P CB 0.461 32.237 31.700 0.126 0.000 0.836 176 A N 2.846 125.744 122.820 0.129 0.000 2.498 176 A HA 0.288 4.604 4.320 -0.007 0.000 0.239 176 A C 0.021 177.721 177.584 0.194 0.000 1.068 176 A CA -0.055 52.069 52.037 0.145 0.000 0.766 176 A CB -0.102 18.910 19.000 0.021 0.000 1.003 176 A HN 0.379 nan 8.150 nan 0.000 0.497 177 V N 3.804 123.844 119.914 0.212 0.000 2.444 177 V HA 0.284 4.400 4.120 -0.007 0.000 0.294 177 V C -0.281 175.895 176.094 0.137 0.000 1.022 177 V CA -0.507 61.896 62.300 0.172 0.000 0.850 177 V CB 1.286 33.165 31.823 0.093 0.000 0.992 177 V HN 0.823 nan 8.190 nan 0.000 0.426 178 L N 4.852 126.120 121.223 0.074 0.000 2.319 178 L HA 0.465 4.801 4.340 -0.007 0.000 0.280 178 L C -0.068 176.721 176.870 -0.136 0.000 1.099 178 L CA 0.822 55.521 54.840 -0.236 0.000 0.828 178 L CB 0.894 42.734 42.059 -0.363 0.000 1.150 178 L HN 0.818 nan 8.230 nan 0.000 0.442 179 Q N 3.889 123.595 119.800 -0.156 0.000 2.304 179 Q HA 0.611 4.947 4.340 -0.007 0.000 0.270 179 Q C -0.753 175.175 176.000 -0.120 0.000 1.035 179 Q CA -0.375 55.369 55.803 -0.098 0.000 0.781 179 Q CB 1.313 30.015 28.738 -0.061 0.000 1.261 179 Q HN 0.967 nan 8.270 nan 0.000 0.444 184 L N -0.057 121.016 121.223 -0.249 0.000 2.469 184 L HA 0.546 4.882 4.340 -0.007 0.000 0.256 184 L C -1.171 175.471 176.870 -0.380 0.000 1.006 184 L CA -0.879 53.845 54.840 -0.193 0.000 0.832 184 L CB 1.948 43.948 42.059 -0.099 0.000 1.421 184 L HN -0.169 nan 8.230 nan 0.000 0.410 185 Y N -0.698 119.361 120.300 -0.402 0.000 2.446 185 Y HA 0.705 5.251 4.550 -0.007 0.000 0.338 185 Y C -0.021 175.508 175.900 -0.619 0.000 1.055 185 Y CA -0.681 57.049 58.100 -0.617 0.000 1.101 185 Y CB 2.470 40.287 38.460 -1.071 0.000 1.221 185 Y HN 0.349 nan 8.280 nan 0.000 0.460 186 T N 4.192 118.699 114.554 -0.079 0.000 2.861 186 T HA 0.671 5.017 4.350 -0.007 0.000 0.287 186 T C -1.482 173.320 174.700 0.169 0.000 1.003 186 T CA -0.672 61.467 62.100 0.065 0.000 0.977 186 T CB 1.265 70.173 68.868 0.067 0.000 0.996 186 T HN 0.583 nan 8.240 nan 0.000 0.448 187 L N 2.184 123.563 121.223 0.259 0.000 2.424 187 L HA 0.881 5.217 4.340 -0.007 0.000 0.258 187 L C -1.073 175.935 176.870 0.230 0.000 0.995 187 L CA -0.409 54.585 54.840 0.257 0.000 0.821 187 L CB 2.064 44.300 42.059 0.294 0.000 1.383 187 L HN 0.830 nan 8.230 nan 0.000 0.410 188 S N 1.398 117.265 115.700 0.278 0.000 2.618 188 S HA 0.804 5.270 4.470 -0.007 0.000 0.277 188 S C -1.033 173.813 174.600 0.410 0.000 1.138 188 S CA -0.742 57.639 58.200 0.303 0.000 0.844 188 S CB 1.765 65.124 63.200 0.266 0.000 1.127 188 S HN 0.697 nan 8.310 nan 0.000 0.474 189 S N 0.672 116.613 115.700 0.401 0.000 2.548 189 S HA 0.770 5.236 4.470 -0.007 0.000 0.276 189 S C -0.891 174.025 174.600 0.528 0.000 1.129 189 S CA -0.401 58.058 58.200 0.432 0.000 0.931 189 S CB 1.397 64.851 63.200 0.422 0.000 1.068 189 S HN 1.352 nan 8.310 nan 0.000 0.480 190 S N 2.678 118.602 115.700 0.372 0.000 2.537 190 S HA 0.854 5.320 4.470 -0.007 0.000 0.301 190 S C -0.924 173.617 174.600 -0.098 0.000 1.092 190 S CA -0.675 57.639 58.200 0.191 0.000 1.048 190 S CB 1.646 64.998 63.200 0.253 0.000 1.053 190 S HN 0.975 nan 8.310 nan 0.000 0.501 191 V N 2.400 122.047 119.914 -0.445 0.000 2.623 191 V HA 0.678 4.794 4.120 -0.007 0.000 0.304 191 V C -0.979 174.870 176.094 -0.409 0.000 1.054 191 V CA -0.151 61.751 62.300 -0.662 0.000 0.882 191 V CB 2.042 33.017 31.823 -1.414 0.000 1.002 191 V HN 1.143 nan 8.190 nan 0.000 0.424 192 T N 6.633 121.032 114.554 -0.258 0.000 2.771 192 T HA 0.700 5.046 4.350 -0.007 0.000 0.281 192 T C -0.244 174.365 174.700 -0.153 0.000 0.982 192 T CA -0.291 61.711 62.100 -0.164 0.000 0.978 192 T CB 1.351 70.174 68.868 -0.074 0.000 0.930 192 T HN 1.052 nan 8.240 nan 0.000 0.447 193 V N 0.223 120.064 119.914 -0.122 0.000 3.164 193 V HA 0.900 5.016 4.120 -0.007 0.000 0.313 193 V C 0.261 176.344 176.094 -0.018 0.000 1.188 193 V CA -1.272 60.987 62.300 -0.068 0.000 1.058 193 V CB 1.371 33.166 31.823 -0.048 0.000 1.110 193 V HN 0.897 nan 8.190 nan 0.000 0.453 194 T N -0.985 113.576 114.554 0.010 0.000 2.910 194 T HA 0.300 4.646 4.350 -0.007 0.000 0.293 194 T C 1.299 176.034 174.700 0.058 0.000 1.015 194 T CA 0.290 62.405 62.100 0.025 0.000 1.094 194 T CB 1.034 69.916 68.868 0.022 0.000 0.968 194 T HN 1.566 nan 8.240 nan 0.000 0.521 195 S N 2.160 117.895 115.700 0.057 0.000 2.440 195 S HA -0.090 4.376 4.470 -0.007 0.000 0.240 195 S C 1.136 175.785 174.600 0.082 0.000 1.014 195 S CA 0.542 58.791 58.200 0.082 0.000 0.980 195 S CB -0.800 62.434 63.200 0.058 0.000 0.775 195 S HN 0.746 nan 8.310 nan 0.000 0.499 199 W N 4.677 125.973 121.300 -0.005 0.000 2.376 199 W HA 0.597 5.252 4.660 -0.007 0.000 0.322 199 W C -2.889 173.633 176.519 0.005 0.000 1.160 199 W CA -1.724 55.622 57.345 0.002 0.000 1.218 199 W CB 0.664 30.122 29.460 -0.003 0.000 1.205 199 W HN 0.063 nan 8.180 nan 0.000 0.559 203 Q N 3.469 123.286 119.800 0.027 0.000 2.297 203 Q HA 0.453 4.788 4.340 -0.007 0.000 0.267 203 Q C -0.353 175.719 176.000 0.120 0.000 1.006 203 Q CA -0.041 55.801 55.803 0.066 0.000 0.896 203 Q CB 0.581 29.368 28.738 0.082 0.000 1.186 203 Q HN 0.548 nan 8.270 nan 0.000 0.392 204 S N 2.837 118.602 115.700 0.108 0.000 2.488 204 S HA 0.364 4.829 4.470 -0.007 0.000 0.278 204 S C -0.009 174.721 174.600 0.216 0.000 1.259 204 S CA -0.537 57.758 58.200 0.158 0.000 1.061 204 S CB 0.173 63.438 63.200 0.108 0.000 0.910 204 S HN 0.478 nan 8.310 nan 0.000 0.491 205 I N 3.198 123.961 120.570 0.322 0.000 2.378 205 I HA 0.372 4.538 4.170 -0.007 0.000 0.291 205 I C 0.328 176.636 176.117 0.317 0.000 0.992 205 I CA -0.298 61.183 61.300 0.301 0.000 1.154 205 I CB 1.886 40.035 38.000 0.247 0.000 1.315 205 I HN 0.625 nan 8.210 nan 0.000 0.448 209 N N 3.767 122.245 118.700 -0.369 0.000 2.444 209 N HA 0.662 5.398 4.740 -0.007 0.000 0.262 209 N C -0.836 174.527 175.510 -0.245 0.000 0.974 209 N CA -0.517 52.397 53.050 -0.226 0.000 0.933 209 N CB 1.969 40.368 38.487 -0.146 0.000 1.137 209 N HN 0.514 nan 8.380 nan 0.000 0.498 210 V N 1.009 120.802 119.914 -0.203 0.000 2.555 210 V HA 0.844 4.960 4.120 -0.007 0.000 0.302 210 V C -0.383 175.621 176.094 -0.149 0.000 1.038 210 V CA -0.838 61.346 62.300 -0.194 0.000 0.887 210 V CB 1.501 33.201 31.823 -0.205 0.000 0.991 210 V HN 0.778 nan 8.190 nan 0.000 0.434 211 A N 2.866 125.599 122.820 -0.144 0.000 2.357 211 A HA 0.591 4.907 4.320 -0.007 0.000 0.295 211 A C -0.672 176.848 177.584 -0.106 0.000 1.121 211 A CA -0.453 51.514 52.037 -0.117 0.000 0.742 211 A CB 0.616 19.548 19.000 -0.113 0.000 1.181 211 A HN 0.979 nan 8.150 nan 0.000 0.454 212 H N 5.025 123.975 119.070 -0.201 0.000 2.572 212 H HA 0.258 4.810 4.556 -0.006 0.000 0.248 212 H C -2.136 173.101 175.328 -0.152 0.000 1.397 212 H CA -1.964 53.953 56.048 -0.218 0.000 1.319 212 H CB 1.088 30.713 29.762 -0.229 0.000 1.452 212 H HN 0.380 nan 8.280 nan 0.000 0.535 213 P HA -0.225 nan 4.420 nan 0.000 0.217 213 P C 1.437 178.505 177.300 -0.387 0.000 1.158 213 P CA 2.095 65.004 63.100 -0.320 0.000 0.887 213 P CB 0.135 31.662 31.700 -0.289 0.000 0.792 214 A N -0.660 121.802 122.820 -0.598 0.000 2.139 214 A HA -0.170 4.146 4.320 -0.007 0.000 0.221 214 A C 1.858 179.253 177.584 -0.314 0.000 1.159 214 A CA 2.218 53.976 52.037 -0.465 0.000 0.662 214 A CB -1.156 17.555 19.000 -0.483 0.000 0.796 214 A HN 0.395 nan 8.150 nan 0.000 0.463 215 S N -3.872 111.631 115.700 -0.329 0.000 2.847 215 S HA 0.338 4.804 4.470 -0.007 0.000 0.254 215 S C 0.507 175.070 174.600 -0.060 0.000 1.039 215 S CA 0.724 58.879 58.200 -0.076 0.000 1.113 215 S CB -0.049 63.230 63.200 0.132 0.000 1.092 215 S HN 0.758 nan 8.310 nan 0.000 0.620 216 S N 1.104 116.735 115.700 -0.114 0.000 3.561 216 S HA -0.141 4.325 4.470 -0.007 0.000 0.318 216 S C 0.251 174.819 174.600 -0.053 0.000 1.181 216 S CA 1.119 59.270 58.200 -0.082 0.000 0.916 216 S CB -2.313 60.852 63.200 -0.058 0.000 0.966 216 S HN 0.813 nan 8.310 nan 0.000 0.550 217 T N 2.226 116.757 114.554 -0.039 0.000 2.889 217 T HA 0.563 4.909 4.350 -0.007 0.000 0.291 217 T C -0.027 174.646 174.700 -0.044 0.000 0.995 217 T CA -0.366 61.724 62.100 -0.017 0.000 1.092 217 T CB 1.252 70.138 68.868 0.029 0.000 0.954 217 T HN 0.064 nan 8.240 nan 0.000 0.506 218 K N 2.665 123.035 120.400 -0.050 0.000 2.651 218 K HA 0.431 4.747 4.320 -0.007 0.000 0.259 218 K C -1.504 175.058 176.600 -0.063 0.000 1.017 218 K CA -0.656 55.592 56.287 -0.064 0.000 0.897 218 K CB 1.266 33.730 32.500 -0.059 0.000 1.262 218 K HN 0.566 nan 8.250 nan 0.000 0.460 219 V N 0.629 120.493 119.914 -0.082 0.000 2.735 219 V HA 0.754 4.870 4.120 -0.007 0.000 0.310 219 V C -1.280 174.759 176.094 -0.091 0.000 1.061 219 V CA -0.602 61.651 62.300 -0.079 0.000 0.913 219 V CB 2.186 33.956 31.823 -0.088 0.000 1.005 219 V HN 0.577 nan 8.190 nan 0.000 0.428 220 D N 3.254 123.613 120.400 -0.067 0.000 2.481 220 D HA 0.517 5.153 4.640 -0.007 0.000 0.246 220 D C -0.852 175.424 176.300 -0.041 0.000 1.109 220 D CA -0.200 53.761 54.000 -0.064 0.000 0.845 220 D CB 1.997 42.774 40.800 -0.037 0.000 1.160 220 D HN 0.616 nan 8.370 nan 0.000 0.534 221 K N 1.361 121.730 120.400 -0.053 0.000 2.339 221 K HA 0.240 4.556 4.320 -0.007 0.000 0.264 221 K C -0.379 176.249 176.600 0.047 0.000 0.986 221 K CA -0.655 55.628 56.287 -0.006 0.000 0.866 221 K CB 1.369 33.855 32.500 -0.023 0.000 1.103 221 K HN 0.092 nan 8.250 nan 0.000 0.441 222 K N 5.386 125.839 120.400 0.088 0.000 2.276 222 K HA 0.220 4.536 4.320 -0.007 0.000 0.285 222 K C -0.361 176.361 176.600 0.203 0.000 1.062 222 K CA -0.569 55.807 56.287 0.149 0.000 0.918 222 K CB 0.504 33.082 32.500 0.130 0.000 1.055 222 K HN 0.476 nan 8.250 nan 0.000 0.477 223 I N 4.308 125.046 120.570 0.281 0.000 2.396 223 I HA 0.136 4.302 4.170 -0.007 0.000 0.289 223 I C 0.175 176.623 176.117 0.552 0.000 1.056 223 I CA 0.175 61.667 61.300 0.320 0.000 1.365 223 I CB 0.545 38.653 38.000 0.179 0.000 1.407 223 I HN 0.693 nan 8.210 nan 0.000 0.509 224 E N 7.109 127.586 120.200 0.463 0.000 2.227 224 E HA 0.453 4.799 4.350 -0.007 0.000 0.268 224 E C -2.407 174.478 176.600 0.474 0.000 0.907 224 E CA -1.904 54.745 56.400 0.416 0.000 0.786 224 E CB 1.555 31.369 29.700 0.190 0.000 1.191 224 E HN 0.338 nan 8.360 nan 0.000 0.411 225 P HA -0.075 nan 4.420 nan 0.000 0.263 225 P C -0.287 177.129 177.300 0.194 0.000 1.168 225 P CA 0.731 63.939 63.100 0.179 0.000 0.759 225 P CB 0.514 32.126 31.700 -0.147 0.000 0.782 226 R N 0.273 120.909 120.500 0.227 0.000 4.308 226 R HA 0.221 4.557 4.340 -0.007 0.000 0.131 226 R C -0.309 176.083 176.300 0.153 0.000 0.678 226 R CA 0.125 56.313 56.100 0.146 0.000 0.579 226 R CB -1.291 29.071 30.300 0.102 0.000 1.461 226 R HN 0.672 nan 8.270 nan 0.000 0.480 227 G N 0.000 108.864 108.800 0.107 0.000 5.446 227 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 227 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 227 G CA 0.000 45.149 45.100 0.081 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925