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 1hin_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 0.000 176.645 176.600 0.074 0.000 1.382 1 E CA 0.000 56.446 56.400 0.076 0.000 0.976 1 E CB 0.000 29.738 29.700 0.063 0.000 0.812 2 V N 2.898 122.864 119.914 0.087 0.000 2.686 2 V HA 0.497 4.572 4.120 -0.075 0.000 0.295 2 V C 0.084 176.246 176.094 0.113 0.000 1.057 2 V CA -0.304 62.019 62.300 0.038 0.000 1.012 2 V CB 1.337 32.984 31.823 -0.294 0.000 1.006 2 V HN 0.718 nan 8.190 nan 0.000 0.477 3 Q N 2.903 122.768 119.800 0.108 0.000 2.263 3 Q HA 0.635 4.930 4.340 -0.075 0.000 0.266 3 Q C -1.827 174.223 176.000 0.083 0.000 1.002 3 Q CA -0.246 55.612 55.803 0.093 0.000 0.790 3 Q CB 1.752 30.527 28.738 0.062 0.000 1.272 3 Q HN 0.732 nan 8.270 nan 0.000 0.435 4 L N 3.850 125.123 121.223 0.085 0.000 2.356 4 L HA 0.789 5.084 4.340 -0.075 0.000 0.277 4 L C -1.056 175.848 176.870 0.057 0.000 0.996 4 L CA -1.158 53.714 54.840 0.054 0.000 0.822 4 L CB 1.983 44.072 42.059 0.050 0.000 1.256 4 L HN 0.381 nan 8.230 nan 0.000 0.413 5 V N 1.814 121.749 119.914 0.036 0.000 2.482 5 V HA 0.379 4.454 4.120 -0.075 0.000 0.295 5 V C -0.496 175.637 176.094 0.066 0.000 1.026 5 V CA -0.762 61.570 62.300 0.053 0.000 0.856 5 V CB 1.651 33.498 31.823 0.039 0.000 1.001 5 V HN 0.648 nan 8.190 nan 0.000 0.424 6 E N 1.847 122.104 120.200 0.094 0.000 2.248 6 E HA 0.813 5.118 4.350 -0.075 0.000 0.272 6 E C -0.289 176.391 176.600 0.133 0.000 1.008 6 E CA -0.159 56.331 56.400 0.150 0.000 0.856 6 E CB 1.870 31.695 29.700 0.209 0.000 1.120 6 E HN 0.659 nan 8.360 nan 0.000 0.397 7 S N -0.421 115.375 115.700 0.161 0.000 2.570 7 S HA 0.649 5.075 4.470 -0.075 0.000 0.270 7 S C 0.135 174.782 174.600 0.079 0.000 1.149 7 S CA 0.092 58.350 58.200 0.096 0.000 0.837 7 S CB 1.376 64.620 63.200 0.073 0.000 1.124 7 S HN 0.795 nan 8.310 nan 0.000 0.465 8 G N 0.963 109.774 108.800 0.019 0.000 2.316 8 G HA2 -0.099 3.816 3.960 -0.075 0.000 0.203 8 G HA3 -0.099 3.816 3.960 -0.075 0.000 0.203 8 G C 0.588 175.444 174.900 -0.074 0.000 0.999 8 G CA 0.036 45.117 45.100 -0.033 0.000 0.649 8 G HN 1.397 nan 8.290 nan 0.000 0.489 9 G N 1.061 109.823 108.800 -0.063 0.000 2.661 9 G HA2 0.448 4.363 3.960 -0.075 0.000 0.292 9 G HA3 0.448 4.363 3.960 -0.075 0.000 0.292 9 G C -0.159 174.708 174.900 -0.055 0.000 0.781 9 G CA 0.952 45.999 45.100 -0.088 0.000 1.860 9 G HN 0.450 nan 8.290 nan 0.000 0.512 10 D N 0.944 121.307 120.400 -0.062 0.000 2.569 10 D HA 0.437 5.032 4.640 -0.075 0.000 0.266 10 D C -0.155 176.135 176.300 -0.015 0.000 1.164 10 D CA -0.775 53.205 54.000 -0.034 0.000 1.071 10 D CB 1.240 42.019 40.800 -0.034 0.000 1.183 10 D HN 0.144 nan 8.370 nan 0.000 0.613 11 L N 2.289 123.517 121.223 0.008 0.000 2.288 11 L HA 0.488 4.783 4.340 -0.075 0.000 0.283 11 L C -1.255 175.641 176.870 0.044 0.000 1.072 11 L CA -0.330 54.537 54.840 0.046 0.000 0.862 11 L CB 0.275 42.377 42.059 0.073 0.000 1.245 11 L HN 0.149 nan 8.230 nan 0.000 0.432 12 V N 5.803 125.736 119.914 0.031 0.000 2.769 12 V HA 0.521 4.597 4.120 -0.075 0.000 0.312 12 V C -0.181 175.933 176.094 0.034 0.000 1.058 12 V CA -0.945 61.367 62.300 0.019 0.000 0.952 12 V CB 1.814 33.628 31.823 -0.015 0.000 1.019 12 V HN 0.858 nan 8.190 nan 0.000 0.445 13 K N 6.066 126.482 120.400 0.026 0.000 2.355 13 K HA 0.301 4.576 4.320 -0.075 0.000 0.270 13 K C -2.755 173.855 176.600 0.016 0.000 1.003 13 K CA -0.919 55.380 56.287 0.021 0.000 0.957 13 K CB 0.636 33.143 32.500 0.011 0.000 0.939 13 K HN 0.403 nan 8.250 nan 0.000 0.482 14 P HA 0.095 nan 4.420 nan 0.000 0.272 14 P C 0.439 177.745 177.300 0.010 0.000 1.223 14 P CA 0.908 64.018 63.100 0.018 0.000 0.784 14 P CB 0.500 32.209 31.700 0.015 0.000 0.923 15 G N 0.598 109.406 108.800 0.014 0.000 2.267 15 G HA2 -0.194 3.721 3.960 -0.075 0.000 0.257 15 G HA3 -0.194 3.721 3.960 -0.075 0.000 0.257 15 G C 0.706 175.609 174.900 0.006 0.000 0.998 15 G CA 0.068 45.173 45.100 0.008 0.000 0.620 15 G HN 0.891 nan 8.290 nan 0.000 0.529 16 G N -0.359 108.444 108.800 0.005 0.000 2.535 16 G HA2 0.633 4.548 3.960 -0.075 0.000 0.282 16 G HA3 0.633 4.548 3.960 -0.075 0.000 0.282 16 G C 0.119 175.013 174.900 -0.009 0.000 1.350 16 G CA 0.789 45.886 45.100 -0.005 0.000 1.039 16 G HN 1.210 nan 8.290 nan 0.000 0.509 17 S N -1.469 114.214 115.700 -0.028 0.000 2.599 17 S HA 0.728 5.153 4.470 -0.075 0.000 0.294 17 S C -1.344 173.202 174.600 -0.089 0.000 1.094 17 S CA -0.571 57.599 58.200 -0.050 0.000 0.931 17 S CB 2.004 65.178 63.200 -0.043 0.000 1.093 17 S HN 0.507 nan 8.310 nan 0.000 0.488 18 L N 1.426 122.561 121.223 -0.147 0.000 2.472 18 L HA 0.589 4.884 4.340 -0.075 0.000 0.260 18 L C -1.032 175.703 176.870 -0.225 0.000 0.963 18 L CA -0.345 54.386 54.840 -0.181 0.000 0.829 18 L CB 2.060 43.983 42.059 -0.226 0.000 1.348 18 L HN 0.746 nan 8.230 nan 0.000 0.408 19 K N 3.618 123.908 120.400 -0.183 0.000 2.207 19 K HA 0.815 5.090 4.320 -0.075 0.000 0.255 19 K C -1.678 174.822 176.600 -0.167 0.000 0.941 19 K CA -0.623 55.555 56.287 -0.182 0.000 0.825 19 K CB 1.296 33.715 32.500 -0.135 0.000 1.119 19 K HN 0.616 nan 8.250 nan 0.000 0.430 20 L N 1.694 122.818 121.223 -0.164 0.000 2.381 20 L HA 0.471 4.766 4.340 -0.075 0.000 0.268 20 L C -0.446 176.592 176.870 0.280 0.000 0.997 20 L CA -0.940 53.875 54.840 -0.041 0.000 0.818 20 L CB 2.158 44.040 42.059 -0.295 0.000 1.310 20 L HN 0.583 nan 8.230 nan 0.000 0.416 21 S N 0.456 116.379 115.700 0.372 0.000 2.664 21 S HA 0.632 5.057 4.470 -0.075 0.000 0.304 21 S C -0.955 173.901 174.600 0.427 0.000 1.099 21 S CA -0.611 57.896 58.200 0.513 0.000 1.003 21 S CB 2.163 65.578 63.200 0.358 0.000 1.092 21 S HN 0.739 nan 8.310 nan 0.000 0.525 22 c N 2.070 120.820 118.600 0.251 0.000 2.599 22 c HA 0.789 5.314 4.570 -0.075 0.000 0.354 22 c C -0.204 173.856 174.090 -0.050 0.000 1.092 22 c CA -0.493 55.854 56.329 0.030 0.000 1.280 22 c CB -0.616 41.760 42.510 -0.224 0.000 1.829 22 c HN 1.000 nan 8.230 nan 0.000 0.454 23 A N 4.379 127.171 122.820 -0.048 0.000 2.309 23 A HA 0.863 5.138 4.320 -0.075 0.000 0.298 23 A C 0.158 177.655 177.584 -0.144 0.000 1.165 23 A CA 0.214 52.180 52.037 -0.118 0.000 0.821 23 A CB 0.754 19.725 19.000 -0.049 0.000 1.102 23 A HN 2.107 nan 8.150 nan 0.000 0.500 24 A N 2.073 124.727 122.820 -0.278 0.000 2.355 24 A HA 0.802 5.077 4.320 -0.075 0.000 0.317 24 A C 0.042 177.569 177.584 -0.095 0.000 1.094 24 A CA -0.364 51.602 52.037 -0.118 0.000 0.764 24 A CB 1.144 20.055 19.000 -0.148 0.000 1.230 24 A HN 1.020 nan 8.150 nan 0.000 0.448 25 S N -0.322 115.422 115.700 0.073 0.000 2.732 25 S HA 0.778 5.203 4.470 -0.075 0.000 0.293 25 S C 0.822 175.521 174.600 0.165 0.000 1.159 25 S CA 0.043 58.268 58.200 0.043 0.000 0.847 25 S CB 1.505 64.721 63.200 0.027 0.000 1.169 25 S HN 2.395 nan 8.310 nan 0.000 0.501 26 G N 0.237 109.092 108.800 0.093 0.000 2.166 26 G HA2 -0.209 3.706 3.960 -0.075 0.000 0.260 26 G HA3 -0.209 3.706 3.960 -0.075 0.000 0.260 26 G C -0.193 174.812 174.900 0.175 0.000 0.986 26 G CA 1.170 46.331 45.100 0.101 0.000 0.683 26 G HN 1.457 nan 8.290 nan 0.000 0.527 27 F N -1.680 118.238 119.950 -0.053 0.000 2.858 27 F HA 0.700 5.182 4.527 -0.075 0.000 0.319 27 F C -0.375 175.465 175.800 0.068 0.000 1.166 27 F CA -1.327 56.663 58.000 -0.016 0.000 0.899 27 F CB 0.542 39.464 39.000 -0.131 0.000 1.332 27 F HN 0.513 nan 8.300 nan 0.000 0.461 28 S N 1.930 117.562 115.700 -0.112 0.000 2.404 28 S HA 0.282 4.707 4.470 -0.075 0.000 0.309 28 S C 0.478 174.877 174.600 -0.335 0.000 1.076 28 S CA -0.514 57.578 58.200 -0.180 0.000 1.095 28 S CB 0.463 63.668 63.200 0.008 0.000 0.972 28 S HN 0.703 nan 8.310 nan 0.000 0.484 29 F N 4.367 123.829 119.950 -0.815 0.000 2.091 29 F HA -0.195 4.287 4.527 -0.075 0.000 0.299 29 F C 2.276 178.011 175.800 -0.109 0.000 1.103 29 F CA 1.915 59.494 58.000 -0.702 0.000 1.228 29 F CB -1.100 37.624 39.000 -0.460 0.000 0.984 29 F HN 0.598 nan 8.300 nan 0.000 0.477 30 S N -1.138 114.532 115.700 -0.049 0.000 2.461 30 S HA -0.268 4.157 4.470 -0.075 0.000 0.249 30 S C 2.182 176.764 174.600 -0.030 0.000 1.012 30 S CA 1.343 59.505 58.200 -0.064 0.000 0.982 30 S CB -0.698 62.496 63.200 -0.009 0.000 0.764 30 S HN 0.495 nan 8.310 nan 0.000 0.506 31 S N -0.911 114.825 115.700 0.059 0.000 2.492 31 S HA 0.259 4.684 4.470 -0.075 0.000 0.218 31 S C -0.092 174.407 174.600 -0.167 0.000 1.016 31 S CA -0.196 58.004 58.200 -0.001 0.000 0.916 31 S CB 0.053 63.317 63.200 0.107 0.000 0.791 31 S HN 0.460 nan 8.310 nan 0.000 0.513 32 Y N 0.137 120.513 120.300 0.128 0.000 2.549 32 Y HA 0.659 5.164 4.550 -0.075 0.000 0.339 32 Y C 0.696 176.588 175.900 -0.014 0.000 1.053 32 Y CA -0.780 57.379 58.100 0.100 0.000 1.105 32 Y CB 1.445 40.062 38.460 0.261 0.000 1.258 32 Y HN 0.081 nan 8.280 nan 0.000 0.478 33 G N 2.116 110.985 108.800 0.114 0.000 2.388 33 G HA2 0.579 4.494 3.960 -0.075 0.000 0.330 33 G HA3 0.579 4.494 3.960 -0.075 0.000 0.330 33 G C -0.964 173.962 174.900 0.043 0.000 1.142 33 G CA -0.812 44.299 45.100 0.019 0.000 0.908 33 G HN 0.279 nan 8.290 nan 0.000 0.473 34 M N 0.873 120.488 119.600 0.024 0.000 2.409 34 M HA 0.522 4.957 4.480 -0.075 0.000 0.329 34 M C -0.011 176.358 176.300 0.114 0.000 1.180 34 M CA -0.564 54.769 55.300 0.055 0.000 1.053 34 M CB 1.516 34.143 32.600 0.045 0.000 1.586 34 M HN 0.408 nan 8.290 nan 0.000 0.461 35 S N 0.360 116.126 115.700 0.111 0.000 2.599 35 S HA 0.677 5.103 4.470 -0.075 0.000 0.294 35 S C -1.623 173.017 174.600 0.067 0.000 1.094 35 S CA -0.772 57.583 58.200 0.259 0.000 0.931 35 S CB 1.561 65.065 63.200 0.506 0.000 1.093 35 S HN 0.640 nan 8.310 nan 0.000 0.488 36 W N 0.868 122.238 121.300 0.117 0.000 2.573 36 W HA 0.703 5.318 4.660 -0.075 0.000 0.326 36 W C -1.045 175.469 176.519 -0.008 0.000 1.049 36 W CA -0.484 56.904 57.345 0.072 0.000 1.220 36 W CB 1.538 31.070 29.460 0.121 0.000 1.373 36 W HN 0.350 nan 8.180 nan 0.000 0.507 37 V N 4.249 124.308 119.914 0.241 0.000 2.686 37 V HA 0.520 4.595 4.120 -0.075 0.000 0.306 37 V C -0.383 175.767 176.094 0.093 0.000 1.065 37 V CA -1.321 61.018 62.300 0.065 0.000 0.894 37 V CB 1.797 33.476 31.823 -0.241 0.000 1.004 37 V HN 0.575 nan 8.190 nan 0.000 0.424 38 R N 3.206 123.656 120.500 -0.083 0.000 2.664 38 R HA 0.799 5.094 4.340 -0.075 0.000 0.286 38 R C -0.829 175.468 176.300 -0.006 0.000 0.967 38 R CA -0.877 55.049 56.100 -0.289 0.000 0.933 38 R CB 2.183 32.017 30.300 -0.777 0.000 1.146 38 R HN 0.653 nan 8.270 nan 0.000 0.468 39 Q N 1.956 121.793 119.800 0.063 0.000 2.348 39 Q HA 0.213 4.508 4.340 -0.075 0.000 0.265 39 Q C -0.789 175.245 176.000 0.057 0.000 0.998 39 Q CA -0.576 55.299 55.803 0.120 0.000 0.831 39 Q CB 1.797 30.680 28.738 0.240 0.000 1.251 39 Q HN 0.805 nan 8.270 nan 0.000 0.456 40 T N 1.283 115.869 114.554 0.053 0.000 2.828 40 T HA 0.295 4.600 4.350 -0.075 0.000 0.290 40 T C -1.828 172.912 174.700 0.068 0.000 1.019 40 T CA -1.457 60.678 62.100 0.059 0.000 1.031 40 T CB 0.753 69.657 68.868 0.060 0.000 1.001 40 T HN 0.436 nan 8.240 nan 0.000 0.531 41 P HA -0.139 nan 4.420 nan 0.000 0.217 41 P C 1.138 178.480 177.300 0.070 0.000 1.151 41 P CA 1.273 64.420 63.100 0.080 0.000 0.849 41 P CB -0.048 31.710 31.700 0.096 0.000 0.787 42 D N -1.372 119.066 120.400 0.064 0.000 2.328 42 D HA -0.033 4.562 4.640 -0.075 0.000 0.226 42 D C 0.214 176.544 176.300 0.048 0.000 1.066 42 D CA 0.144 54.177 54.000 0.055 0.000 0.861 42 D CB -0.374 40.457 40.800 0.051 0.000 0.912 42 D HN 0.074 nan 8.370 nan 0.000 0.521 43 K N 0.248 120.679 120.400 0.051 0.000 3.230 43 K HA -0.194 4.081 4.320 -0.075 0.000 0.285 43 K C -0.137 176.489 176.600 0.044 0.000 1.196 43 K CA 0.565 56.880 56.287 0.046 0.000 0.838 43 K CB -1.133 31.387 32.500 0.034 0.000 1.262 43 K HN 0.525 nan 8.250 nan 0.000 0.492 44 R N 0.797 121.328 120.500 0.052 0.000 2.410 44 R HA 0.477 4.772 4.340 -0.075 0.000 0.288 44 R C -0.372 175.970 176.300 0.071 0.000 1.051 44 R CA -0.787 55.347 56.100 0.057 0.000 1.021 44 R CB 0.568 30.903 30.300 0.059 0.000 1.032 44 R HN -0.057 nan 8.270 nan 0.000 0.481 45 L N 1.278 122.552 121.223 0.086 0.000 2.331 45 L HA 0.476 4.771 4.340 -0.075 0.000 0.275 45 L C -0.173 176.776 176.870 0.130 0.000 1.022 45 L CA -0.639 54.271 54.840 0.116 0.000 0.812 45 L CB 1.581 43.735 42.059 0.158 0.000 1.257 45 L HN 0.761 nan 8.230 nan 0.000 0.435 46 E N 0.768 121.041 120.200 0.121 0.000 2.278 46 E HA 0.206 4.511 4.350 -0.075 0.000 0.272 46 E C -1.709 174.982 176.600 0.152 0.000 0.890 46 E CA -0.838 55.648 56.400 0.144 0.000 0.770 46 E CB 1.404 31.167 29.700 0.105 0.000 1.212 46 E HN 0.571 nan 8.360 nan 0.000 0.415 47 W N 5.149 126.499 121.300 0.083 0.000 2.489 47 W HA 0.135 4.750 4.660 -0.074 0.000 0.327 47 W C -0.013 176.595 176.519 0.149 0.000 1.436 47 W CA -0.035 57.366 57.345 0.094 0.000 1.315 47 W CB 0.727 30.275 29.460 0.146 0.000 1.373 47 W HN 0.462 nan 8.180 nan 0.000 0.557 48 V N 5.518 125.211 119.914 -0.368 0.000 2.446 48 V HA 0.236 4.311 4.120 -0.075 0.000 0.244 48 V C 1.133 176.943 176.094 -0.473 0.000 1.039 48 V CA 1.400 63.562 62.300 -0.230 0.000 1.045 48 V CB -1.403 30.512 31.823 0.154 0.000 0.681 48 V HN 0.786 nan 8.190 nan 0.000 0.459 49 A N -1.544 120.878 122.820 -0.663 0.000 2.590 49 A HA 0.642 4.917 4.320 -0.075 0.000 0.296 49 A C -0.690 176.958 177.584 0.105 0.000 1.050 49 A CA -0.239 51.496 52.037 -0.503 0.000 0.697 49 A CB 1.444 20.279 19.000 -0.276 0.000 1.277 49 A HN -0.010 nan 8.150 nan 0.000 0.411 50 T N 2.010 116.824 114.554 0.435 0.000 2.886 50 T HA 0.617 4.922 4.350 -0.075 0.000 0.292 50 T C 0.064 174.996 174.700 0.386 0.000 1.012 50 T CA -0.219 62.217 62.100 0.559 0.000 0.982 50 T CB 1.115 70.320 68.868 0.563 0.000 1.018 50 T HN 0.646 nan 8.240 nan 0.000 0.451 51 I N 2.023 122.763 120.570 0.285 0.000 4.787 51 I HA 0.355 4.480 4.170 -0.075 0.000 0.181 51 I C 0.424 176.676 176.117 0.223 0.000 1.094 51 I CA -0.741 60.709 61.300 0.249 0.000 1.670 51 I CB 1.136 39.234 38.000 0.164 0.000 1.325 51 I HN 0.654 nan 8.210 nan 0.000 0.439 52 N N 0.309 118.994 118.700 -0.025 0.000 2.280 52 N HA 0.169 4.864 4.740 -0.075 0.000 0.192 52 N C 0.471 175.926 175.510 -0.090 0.000 1.109 52 N CA 0.707 53.702 53.050 -0.092 0.000 0.855 52 N CB 0.793 39.228 38.487 -0.086 0.000 0.974 52 N HN 0.612 nan 8.380 nan 0.000 0.482 53 G N -1.924 106.857 108.800 -0.031 0.000 2.371 53 G HA2 0.514 4.429 3.960 -0.075 0.000 0.177 53 G HA3 0.514 4.429 3.960 -0.075 0.000 0.177 53 G C 0.376 175.282 174.900 0.011 0.000 1.427 53 G CA 0.204 45.294 45.100 -0.017 0.000 0.739 53 G HN 0.674 nan 8.290 nan 0.000 1.033 54 G N -1.471 107.355 108.800 0.043 0.000 2.298 54 G HA2 0.480 4.396 3.960 -0.075 0.000 0.309 54 G HA3 0.480 4.396 3.960 -0.075 0.000 0.309 54 G C 0.827 175.756 174.900 0.048 0.000 1.279 54 G CA 0.906 46.040 45.100 0.057 0.000 1.042 54 G HN 1.974 nan 8.290 nan 0.000 0.480 55 G N -0.814 107.981 108.800 -0.008 0.000 3.594 55 G HA2 -0.110 3.805 3.960 -0.075 0.000 0.285 55 G HA3 -0.110 3.805 3.960 -0.075 0.000 0.285 55 G C 0.663 175.496 174.900 -0.111 0.000 1.551 55 G CA 0.812 45.835 45.100 -0.129 0.000 1.061 55 G HN 1.929 nan 8.290 nan 0.000 0.624 56 Y N 3.023 123.307 120.300 -0.026 0.000 2.857 56 Y HA 0.411 4.916 4.550 -0.075 0.000 0.373 56 Y C 1.257 177.072 175.900 -0.140 0.000 1.346 56 Y CA 1.268 59.298 58.100 -0.116 0.000 1.736 56 Y CB 0.120 38.630 38.460 0.083 0.000 1.236 56 Y HN 0.441 nan 8.280 nan 0.000 0.507 57 T N 4.371 118.833 114.554 -0.153 0.000 2.807 57 T HA 0.617 4.922 4.350 -0.075 0.000 0.279 57 T C -1.311 173.276 174.700 -0.188 0.000 0.993 57 T CA -0.582 61.514 62.100 -0.008 0.000 0.970 57 T CB 0.290 69.264 68.868 0.177 0.000 0.950 57 T HN 0.351 nan 8.240 nan 0.000 0.441 58 Y N 3.217 123.553 120.300 0.060 0.000 2.477 58 Y HA 0.687 5.192 4.550 -0.075 0.000 0.347 58 Y C -0.827 175.022 175.900 -0.085 0.000 0.981 58 Y CA -0.892 57.336 58.100 0.214 0.000 1.033 58 Y CB 1.702 40.393 38.460 0.385 0.000 1.245 58 Y HN 0.611 nan 8.280 nan 0.000 0.455 59 Y N 0.813 121.319 120.300 0.344 0.000 2.655 59 Y HA 0.643 5.148 4.550 -0.075 0.000 0.336 59 Y C -2.652 173.210 175.900 -0.063 0.000 1.154 59 Y CA -2.638 55.426 58.100 -0.061 0.000 1.055 59 Y CB 1.529 39.970 38.460 -0.031 0.000 1.295 59 Y HN 0.346 nan 8.280 nan 0.000 0.465 60 P HA 0.250 nan 4.420 nan 0.000 0.284 60 P C 0.148 177.485 177.300 0.063 0.000 1.287 60 P CA -0.416 62.727 63.100 0.072 0.000 0.824 60 P CB 1.066 32.774 31.700 0.014 0.000 1.180 61 D N -0.647 119.790 120.400 0.061 0.000 2.269 61 D HA -0.084 4.511 4.640 -0.075 0.000 0.208 61 D C 1.136 177.410 176.300 -0.043 0.000 0.963 61 D CA 1.120 55.129 54.000 0.014 0.000 0.864 61 D CB 0.052 40.869 40.800 0.029 0.000 0.936 61 D HN 0.224 nan 8.370 nan 0.000 0.505 62 S N -0.629 115.043 115.700 -0.047 0.000 2.500 62 S HA -0.073 4.353 4.470 -0.075 0.000 0.239 62 S C 1.888 176.346 174.600 -0.237 0.000 0.989 62 S CA 0.393 58.533 58.200 -0.100 0.000 0.951 62 S CB 0.494 63.660 63.200 -0.057 0.000 0.759 62 S HN 0.118 nan 8.310 nan 0.000 0.523 63 V N -0.073 119.687 119.914 -0.257 0.000 3.251 63 V HA 0.134 4.209 4.120 -0.075 0.000 0.239 63 V C 0.240 176.091 176.094 -0.405 0.000 1.332 63 V CA -0.073 61.941 62.300 -0.478 0.000 1.224 63 V CB 0.055 31.776 31.823 -0.170 0.000 1.004 63 V HN 0.239 nan 8.190 nan 0.000 0.464 64 K N 1.211 121.458 120.400 -0.255 0.000 2.550 64 K HA 0.266 4.541 4.320 -0.075 0.000 0.280 64 K C 1.231 177.674 176.600 -0.261 0.000 0.987 64 K CA 1.208 57.313 56.287 -0.303 0.000 1.048 64 K CB -0.000 32.407 32.500 -0.155 0.000 0.879 64 K HN 0.488 nan 8.250 nan 0.000 0.491 65 G N 2.630 111.276 108.800 -0.257 0.000 2.659 65 G HA2 -0.322 3.593 3.960 -0.075 0.000 0.212 65 G HA3 -0.322 3.593 3.960 -0.075 0.000 0.212 65 G C 1.072 175.888 174.900 -0.140 0.000 1.226 65 G CA 0.218 45.217 45.100 -0.169 0.000 0.739 65 G HN 0.608 nan 8.290 nan 0.000 0.528 66 R N -0.460 119.936 120.500 -0.174 0.000 2.064 66 R HA 0.353 4.649 4.340 -0.075 0.000 0.221 66 R C 0.594 176.997 176.300 0.172 0.000 1.136 66 R CA 0.914 56.987 56.100 -0.045 0.000 0.980 66 R CB -0.080 30.119 30.300 -0.167 0.000 0.876 66 R HN 0.311 nan 8.270 nan 0.000 0.437 67 F N 0.769 120.649 119.950 -0.116 0.000 2.397 67 F HA 0.406 4.888 4.527 -0.075 0.000 0.331 67 F C 0.241 175.995 175.800 -0.077 0.000 1.090 67 F CA -1.189 56.773 58.000 -0.064 0.000 1.065 67 F CB 1.387 40.397 39.000 0.016 0.000 1.184 67 F HN -0.233 nan 8.300 nan 0.000 0.499 68 T N 3.631 118.347 114.554 0.271 0.000 2.921 68 T HA 0.501 4.806 4.350 -0.075 0.000 0.297 68 T C -0.727 174.188 174.700 0.359 0.000 1.013 68 T CA -0.451 61.843 62.100 0.323 0.000 0.990 68 T CB 1.970 70.931 68.868 0.156 0.000 1.023 68 T HN 0.546 nan 8.240 nan 0.000 0.447 69 I N 2.490 123.322 120.570 0.436 0.000 2.392 69 I HA 0.629 4.754 4.170 -0.075 0.000 0.295 69 I C -0.200 176.094 176.117 0.296 0.000 0.985 69 I CA 0.050 61.547 61.300 0.328 0.000 1.221 69 I CB 0.960 39.118 38.000 0.265 0.000 1.366 69 I HN 0.638 nan 8.210 nan 0.000 0.467 70 S N 6.156 122.038 115.700 0.303 0.000 2.810 70 S HA 0.766 5.191 4.470 -0.075 0.000 0.315 70 S C -0.886 173.805 174.600 0.152 0.000 1.138 70 S CA -0.838 57.514 58.200 0.253 0.000 0.889 70 S CB 2.103 65.526 63.200 0.372 0.000 1.236 70 S HN 0.689 nan 8.310 nan 0.000 0.548 71 R N -0.043 120.516 120.500 0.099 0.000 2.764 71 R HA 0.594 4.889 4.340 -0.075 0.000 0.270 71 R C -2.562 173.774 176.300 0.060 0.000 1.014 71 R CA -0.381 55.742 56.100 0.037 0.000 0.904 71 R CB 1.708 32.019 30.300 0.017 0.000 1.236 71 R HN 0.648 nan 8.270 nan 0.000 0.466 72 D N 1.239 121.710 120.400 0.118 0.000 2.452 72 D HA 0.190 4.786 4.640 -0.075 0.000 0.226 72 D C -0.836 175.592 176.300 0.214 0.000 1.366 72 D CA -0.269 53.818 54.000 0.146 0.000 0.986 72 D CB 1.275 42.158 40.800 0.138 0.000 1.420 72 D HN 0.522 nan 8.370 nan 0.000 0.583 73 N N 1.274 120.078 118.700 0.173 0.000 2.424 73 N HA 0.100 4.795 4.740 -0.075 0.000 0.178 73 N C 1.366 176.947 175.510 0.119 0.000 1.060 73 N CA 0.760 53.928 53.050 0.197 0.000 0.901 73 N CB 0.489 39.039 38.487 0.106 0.000 0.979 73 N HN 0.465 nan 8.380 nan 0.000 0.451 74 A N 0.608 123.477 122.820 0.082 0.000 1.887 74 A HA 0.075 4.350 4.320 -0.075 0.000 0.212 74 A C 1.836 179.437 177.584 0.029 0.000 1.198 74 A CA 0.725 52.790 52.037 0.047 0.000 0.628 74 A CB 0.010 19.037 19.000 0.044 0.000 0.847 74 A HN -0.025 nan 8.150 nan 0.000 0.449 75 K N -0.200 120.230 120.400 0.049 0.000 2.515 75 K HA -0.087 4.188 4.320 -0.075 0.000 0.196 75 K C 0.150 176.723 176.600 -0.045 0.000 1.038 75 K CA 0.685 56.992 56.287 0.035 0.000 0.967 75 K CB -0.530 32.035 32.500 0.108 0.000 0.780 75 K HN 0.544 nan 8.250 nan 0.000 0.483 76 N N 1.257 119.922 118.700 -0.059 0.000 2.716 76 N HA -0.151 4.544 4.740 -0.075 0.000 0.250 76 N C -1.345 173.712 175.510 -0.756 0.000 1.033 76 N CA 1.146 54.043 53.050 -0.255 0.000 0.727 76 N CB -0.749 37.606 38.487 -0.220 0.000 0.950 76 N HN 0.260 nan 8.380 nan 0.000 0.541 77 T N -1.924 112.357 114.554 -0.453 0.000 2.876 77 T HA 0.572 4.877 4.350 -0.075 0.000 0.289 77 T C -0.325 174.160 174.700 -0.359 0.000 1.014 77 T CA -1.006 60.828 62.100 -0.442 0.000 0.986 77 T CB 2.229 71.027 68.868 -0.116 0.000 1.021 77 T HN 0.253 nan 8.240 nan 0.000 0.458 78 L N 2.786 123.895 121.223 -0.190 0.000 2.295 78 L HA 0.704 4.999 4.340 -0.075 0.000 0.285 78 L C -1.804 175.063 176.870 -0.005 0.000 1.035 78 L CA -0.554 54.268 54.840 -0.031 0.000 0.806 78 L CB 0.440 42.598 42.059 0.164 0.000 1.214 78 L HN 0.697 nan 8.230 nan 0.000 0.426 79 Y N 4.958 125.538 120.300 0.467 0.000 2.425 79 Y HA 0.601 5.106 4.550 -0.075 0.000 0.344 79 Y C -0.761 175.385 175.900 0.411 0.000 0.969 79 Y CA -1.373 56.999 58.100 0.453 0.000 1.052 79 Y CB 1.509 40.100 38.460 0.219 0.000 1.215 79 Y HN 0.431 nan 8.280 nan 0.000 0.451 80 L N 3.761 125.055 121.223 0.119 0.000 2.265 80 L HA 0.422 4.717 4.340 -0.075 0.000 0.289 80 L C -0.268 176.431 176.870 -0.286 0.000 1.033 80 L CA -0.581 54.014 54.840 -0.408 0.000 0.814 80 L CB 0.891 42.154 42.059 -1.328 0.000 1.203 80 L HN 0.635 nan 8.230 nan 0.000 0.423 81 Q N 4.391 124.128 119.800 -0.105 0.000 2.306 81 Q HA 0.583 4.879 4.340 -0.075 0.000 0.241 81 Q C -1.554 174.331 176.000 -0.192 0.000 0.948 81 Q CA -0.346 55.387 55.803 -0.116 0.000 0.886 81 Q CB 1.529 30.258 28.738 -0.014 0.000 1.227 81 Q HN 0.691 nan 8.270 nan 0.000 0.457 82 L N 2.737 124.005 121.223 0.074 0.000 2.751 82 L HA 0.277 4.572 4.340 -0.075 0.000 0.261 82 L C -0.559 176.350 176.870 0.066 0.000 0.927 82 L CA -0.692 54.207 54.840 0.097 0.000 0.968 82 L CB 2.007 44.104 42.059 0.062 0.000 1.432 82 L HN 0.612 nan 8.230 nan 0.000 0.439 83 K N 0.104 120.550 120.400 0.077 0.000 2.098 83 K HA 0.392 4.667 4.320 -0.075 0.000 0.257 83 K C 0.957 177.597 176.600 0.067 0.000 0.999 83 K CA -0.112 56.206 56.287 0.052 0.000 0.924 83 K CB 1.776 34.298 32.500 0.037 0.000 1.028 83 K HN 0.537 nan 8.250 nan 0.000 0.466 84 S N 0.627 116.358 115.700 0.052 0.000 2.406 84 S HA -0.148 4.277 4.470 -0.075 0.000 0.228 84 S C 1.345 175.995 174.600 0.084 0.000 1.020 84 S CA 0.810 59.048 58.200 0.063 0.000 0.965 84 S CB -0.411 62.814 63.200 0.042 0.000 0.798 84 S HN 0.771 nan 8.310 nan 0.000 0.488 85 E N 1.849 122.094 120.200 0.076 0.000 2.401 85 E HA -0.138 4.168 4.350 -0.075 0.000 0.199 85 E C 0.803 177.477 176.600 0.122 0.000 1.023 85 E CA 0.820 57.270 56.400 0.084 0.000 0.859 85 E CB -0.762 28.974 29.700 0.060 0.000 0.780 85 E HN 0.542 nan 8.360 nan 0.000 0.523 86 D N 1.331 121.826 120.400 0.159 0.000 2.264 86 D HA -0.031 4.565 4.640 -0.075 0.000 0.208 86 D C 0.092 176.553 176.300 0.270 0.000 0.966 86 D CA 0.437 54.591 54.000 0.258 0.000 0.864 86 D CB -0.056 40.924 40.800 0.301 0.000 0.933 86 D HN -0.011 nan 8.370 nan 0.000 0.499 87 S N 0.454 116.267 115.700 0.189 0.000 2.629 87 S HA 0.322 4.747 4.470 -0.075 0.000 0.302 87 S C 0.248 174.958 174.600 0.183 0.000 1.244 87 S CA -0.026 58.284 58.200 0.182 0.000 1.098 87 S CB 0.442 63.729 63.200 0.146 0.000 0.858 87 S HN 0.344 nan 8.310 nan 0.000 0.502 88 A N 3.556 126.513 122.820 0.229 0.000 2.544 88 A HA 0.656 4.932 4.320 -0.075 0.000 0.291 88 A C -0.895 176.790 177.584 0.168 0.000 1.055 88 A CA -0.944 51.173 52.037 0.132 0.000 0.651 88 A CB 0.828 19.812 19.000 -0.026 0.000 1.296 88 A HN 0.722 nan 8.150 nan 0.000 0.431 89 M N 0.851 120.475 119.600 0.040 0.000 2.180 89 M HA 0.678 5.113 4.480 -0.075 0.000 0.358 89 M C -1.934 174.333 176.300 -0.054 0.000 1.233 89 M CA 0.237 55.533 55.300 -0.007 0.000 1.114 89 M CB 0.318 32.843 32.600 -0.125 0.000 1.594 89 M HN 0.503 nan 8.290 nan 0.000 0.467 90 Y N 4.905 125.168 120.300 -0.061 0.000 2.334 90 Y HA 0.444 4.949 4.550 -0.075 0.000 0.336 90 Y C -1.349 174.690 175.900 0.233 0.000 0.960 90 Y CA -0.398 57.784 58.100 0.137 0.000 1.164 90 Y CB 0.699 39.236 38.460 0.129 0.000 1.155 90 Y HN 0.562 nan 8.280 nan 0.000 0.478 91 Y N 1.687 122.222 120.300 0.390 0.000 2.361 91 Y HA 0.459 4.964 4.550 -0.075 0.000 0.332 91 Y C 0.201 176.140 175.900 0.065 0.000 1.101 91 Y CA -1.295 56.972 58.100 0.279 0.000 1.137 91 Y CB 1.289 39.991 38.460 0.403 0.000 1.207 91 Y HN 0.675 nan 8.280 nan 0.000 0.463 92 c N 1.828 120.386 118.600 -0.071 0.000 2.239 92 c HA 0.953 5.478 4.570 -0.075 0.000 0.323 92 c C 0.357 174.279 174.090 -0.280 0.000 1.205 92 c CA -0.666 55.356 56.329 -0.511 0.000 1.584 92 c CB -1.344 40.608 42.510 -0.930 0.000 2.201 92 c HN 0.942 nan 8.230 nan 0.000 0.475 93 A N 4.912 127.489 122.820 -0.406 0.000 2.378 93 A HA 1.013 5.289 4.320 -0.075 0.000 0.293 93 A C 0.140 177.629 177.584 -0.158 0.000 1.250 93 A CA -0.840 50.911 52.037 -0.476 0.000 0.915 93 A CB 0.791 19.072 19.000 -1.199 0.000 1.402 93 A HN 1.121 nan 8.150 nan 0.000 0.502 94 R N -1.008 119.483 120.500 -0.014 0.000 2.799 94 R HA 0.641 4.937 4.340 -0.075 0.000 0.270 94 R C -1.288 175.020 176.300 0.014 0.000 1.010 94 R CA -0.933 55.166 56.100 -0.002 0.000 0.916 94 R CB 1.041 31.246 30.300 -0.157 0.000 1.228 94 R HN 0.426 nan 8.270 nan 0.000 0.469 95 R N 1.630 122.122 120.500 -0.014 0.000 2.221 95 R HA 0.191 4.486 4.340 -0.075 0.000 0.327 95 R C -0.821 175.476 176.300 -0.006 0.000 1.033 95 R CA -0.618 55.425 56.100 -0.095 0.000 0.887 95 R CB 1.237 31.480 30.300 -0.096 0.000 1.057 95 R HN 0.593 nan 8.270 nan 0.000 0.455 96 E N 4.007 124.163 120.200 -0.074 0.000 1.893 96 E HA 0.083 4.389 4.350 -0.075 0.000 0.269 96 E C 1.078 177.702 176.600 0.040 0.000 1.129 96 E CA -0.180 56.255 56.400 0.058 0.000 0.904 96 E CB 0.681 30.398 29.700 0.029 0.000 1.077 96 E HN 0.297 nan 8.360 nan 0.000 0.407 97 R N 2.193 122.760 120.500 0.112 0.000 2.132 97 R HA -0.215 4.080 4.340 -0.075 0.000 0.233 97 R C 1.046 177.212 176.300 -0.223 0.000 1.125 97 R CA 1.916 57.902 56.100 -0.189 0.000 0.914 97 R CB -0.212 29.717 30.300 -0.619 0.000 0.845 97 R HN 0.476 nan 8.270 nan 0.000 0.431 98 Y N -0.230 120.043 120.300 -0.044 0.000 2.337 98 Y HA -0.093 4.412 4.550 -0.075 0.000 0.293 98 Y C 2.054 177.939 175.900 -0.024 0.000 1.123 98 Y CA 1.234 59.306 58.100 -0.046 0.000 1.201 98 Y CB -0.043 38.409 38.460 -0.013 0.000 1.011 98 Y HN 0.252 nan 8.280 nan 0.000 0.545 99 D N -1.159 119.338 120.400 0.162 0.000 2.648 99 D HA 0.064 4.659 4.640 -0.075 0.000 0.261 99 D C -0.394 175.913 176.300 0.011 0.000 1.261 99 D CA 0.649 54.698 54.000 0.081 0.000 1.011 99 D CB -0.114 40.739 40.800 0.089 0.000 1.092 99 D HN -0.057 nan 8.370 nan 0.000 0.417 100 F N 0.863 120.785 119.950 -0.047 0.000 2.499 100 F HA 0.431 4.913 4.527 -0.074 0.000 0.353 100 F C 0.988 176.801 175.800 0.020 0.000 1.196 100 F CA -0.505 57.410 58.000 -0.141 0.000 1.244 100 F CB 0.575 39.329 39.000 -0.411 0.000 1.577 100 F HN -0.000 nan 8.300 nan 0.000 0.614 101 A N 1.677 124.593 122.820 0.160 0.000 2.218 101 A HA 0.110 4.385 4.320 -0.075 0.000 0.209 101 A C -0.222 177.302 177.584 -0.099 0.000 1.168 101 A CA 0.473 52.555 52.037 0.076 0.000 0.804 101 A CB -0.316 18.699 19.000 0.024 0.000 0.834 101 A HN 0.513 nan 8.150 nan 0.000 0.482 102 Y N -0.792 119.540 120.300 0.053 0.000 2.488 102 Y HA 0.416 4.921 4.550 -0.075 0.000 0.330 102 Y C -1.270 174.652 175.900 0.038 0.000 1.013 102 Y CA -1.087 57.032 58.100 0.032 0.000 1.304 102 Y CB 0.711 39.089 38.460 -0.135 0.000 1.098 102 Y HN 0.305 nan 8.280 nan 0.000 0.498 103 W N 1.870 123.161 121.300 -0.016 0.000 2.478 103 W HA 0.690 5.305 4.660 -0.075 0.000 0.318 103 W C 0.648 177.193 176.519 0.043 0.000 1.062 103 W CA -1.557 55.775 57.345 -0.021 0.000 1.210 103 W CB 0.899 30.259 29.460 -0.167 0.000 1.325 103 W HN 0.609 nan 8.180 nan 0.000 0.496 104 G N 0.990 109.953 108.800 0.272 0.000 2.647 104 G HA2 0.119 4.034 3.960 -0.075 0.000 0.271 104 G HA3 0.119 4.034 3.960 -0.075 0.000 0.271 104 G C -0.455 174.662 174.900 0.361 0.000 1.300 104 G CA -0.513 44.729 45.100 0.237 0.000 0.997 104 G HN 0.549 nan 8.290 nan 0.000 0.533 105 Q N 0.006 119.962 119.800 0.260 0.000 2.553 105 Q HA 0.436 4.731 4.340 -0.075 0.000 0.395 105 Q C 0.740 176.808 176.000 0.112 0.000 0.971 105 Q CA 0.260 56.236 55.803 0.289 0.000 1.090 105 Q CB -0.166 28.674 28.738 0.170 0.000 1.328 105 Q HN 1.150 nan 8.270 nan 0.000 0.413 106 G N 0.746 109.545 108.800 -0.001 0.000 2.954 106 G HA2 -0.266 3.649 3.960 -0.075 0.000 0.672 106 G HA3 -0.266 3.649 3.960 -0.075 0.000 0.672 106 G C -0.405 174.438 174.900 -0.094 0.000 1.598 106 G CA 0.092 44.957 45.100 -0.391 0.000 1.063 106 G HN 0.326 nan 8.290 nan 0.000 0.584 107 T N 0.787 115.332 114.554 -0.015 0.000 3.066 107 T HA 0.475 4.780 4.350 -0.075 0.000 0.318 107 T C -0.068 174.668 174.700 0.059 0.000 0.979 107 T CA -0.411 61.716 62.100 0.045 0.000 1.025 107 T CB 0.618 69.557 68.868 0.119 0.000 1.002 107 T HN 1.217 nan 8.240 nan 0.000 0.453 108 L N 6.533 127.768 121.223 0.020 0.000 2.530 108 L HA 0.440 4.735 4.340 -0.075 0.000 0.273 108 L C -0.416 176.485 176.870 0.052 0.000 1.141 108 L CA 0.278 55.145 54.840 0.045 0.000 0.905 108 L CB 0.329 42.395 42.059 0.011 0.000 1.202 108 L HN 0.461 nan 8.230 nan 0.000 0.473 109 V N 4.585 124.565 119.914 0.111 0.000 2.370 109 V HA 0.377 4.452 4.120 -0.075 0.000 0.279 109 V C 0.285 176.432 176.094 0.087 0.000 1.029 109 V CA -0.371 61.945 62.300 0.027 0.000 0.870 109 V CB 1.347 33.085 31.823 -0.141 0.000 0.984 109 V HN 0.766 nan 8.190 nan 0.000 0.451 110 T N 4.629 119.218 114.554 0.058 0.000 2.847 110 T HA 0.420 4.725 4.350 -0.075 0.000 0.291 110 T C -0.764 173.992 174.700 0.092 0.000 0.998 110 T CA -0.247 61.911 62.100 0.097 0.000 0.967 110 T CB 1.526 70.455 68.868 0.102 0.000 0.954 110 T HN 0.445 nan 8.240 nan 0.000 0.441 111 V N 4.160 124.135 119.914 0.103 0.000 2.378 111 V HA 0.795 4.870 4.120 -0.075 0.000 0.288 111 V C -0.826 175.328 176.094 0.100 0.000 1.016 111 V CA 0.011 62.363 62.300 0.086 0.000 0.840 111 V CB 1.289 33.150 31.823 0.064 0.000 0.994 111 V HN 0.904 nan 8.190 nan 0.000 0.431 112 S N 4.420 120.183 115.700 0.105 0.000 2.536 112 S HA 0.652 5.077 4.470 -0.075 0.000 0.271 112 S C 0.514 175.119 174.600 0.007 0.000 1.134 112 S CA 0.093 58.331 58.200 0.062 0.000 0.897 112 S CB 1.961 65.246 63.200 0.141 0.000 1.094 112 S HN 1.092 nan 8.310 nan 0.000 0.473 113 A N 1.106 123.891 122.820 -0.058 0.000 2.251 113 A HA 0.625 4.900 4.320 -0.075 0.000 0.209 113 A C 1.005 178.493 177.584 -0.160 0.000 1.187 113 A CA 0.440 52.432 52.037 -0.074 0.000 0.823 113 A CB -0.403 18.559 19.000 -0.063 0.000 0.846 113 A HN 0.984 nan 8.150 nan 0.000 0.486 114 A N 0.798 123.415 122.820 -0.338 0.000 2.366 114 A HA 0.503 4.779 4.320 -0.075 0.000 0.249 114 A C 0.378 177.683 177.584 -0.465 0.000 1.084 114 A CA 0.030 51.684 52.037 -0.639 0.000 0.794 114 A CB 0.124 18.253 19.000 -1.453 0.000 1.034 114 A HN 0.606 nan 8.150 nan 0.000 0.491 115 K N -0.173 120.067 120.400 -0.267 0.000 2.350 115 K HA 0.630 4.906 4.320 -0.075 0.000 0.241 115 K C -0.964 175.821 176.600 0.308 0.000 0.994 115 K CA -0.656 55.676 56.287 0.076 0.000 0.839 115 K CB 1.141 33.663 32.500 0.037 0.000 1.244 115 K HN 0.332 nan 8.250 nan 0.000 0.443 116 T N 2.377 117.143 114.554 0.354 0.000 2.750 116 T HA 0.115 4.420 4.350 -0.075 0.000 0.286 116 T C -0.416 174.439 174.700 0.257 0.000 0.911 116 T CA -0.274 62.050 62.100 0.373 0.000 1.130 116 T CB -0.364 68.648 68.868 0.240 0.000 0.873 116 T HN 0.642 nan 8.240 nan 0.000 0.536 117 T N 0.802 115.518 114.554 0.270 0.000 2.823 117 T HA 0.754 5.059 4.350 -0.075 0.000 0.279 117 T C 0.364 175.150 174.700 0.144 0.000 0.998 117 T CA -1.092 61.105 62.100 0.162 0.000 0.994 117 T CB 1.623 70.558 68.868 0.112 0.000 0.960 117 T HN 0.590 nan 8.240 nan 0.000 0.448 118 A N 4.272 127.151 122.820 0.099 0.000 2.310 118 A HA 0.696 4.971 4.320 -0.075 0.000 0.260 118 A C -1.915 175.644 177.584 -0.041 0.000 1.112 118 A CA -1.373 50.691 52.037 0.044 0.000 0.804 118 A CB -0.501 18.540 19.000 0.069 0.000 1.081 118 A HN 0.746 nan 8.150 nan 0.000 0.499 119 P HA 0.294 nan 4.420 nan 0.000 0.279 119 P C -0.666 176.574 177.300 -0.102 0.000 1.282 119 P CA -0.354 62.707 63.100 -0.065 0.000 0.788 119 P CB 1.029 32.658 31.700 -0.119 0.000 1.139 120 S N -0.333 115.249 115.700 -0.197 0.000 2.733 120 S HA 0.333 4.758 4.470 -0.075 0.000 0.307 120 S C -0.438 173.765 174.600 -0.660 0.000 1.127 120 S CA -0.541 57.415 58.200 -0.407 0.000 1.097 120 S CB 0.424 63.375 63.200 -0.415 0.000 1.003 120 S HN 0.154 nan 8.310 nan 0.000 0.477 121 V N 5.358 125.011 119.914 -0.435 0.000 2.348 121 V HA 0.366 4.441 4.120 -0.075 0.000 0.270 121 V C -1.168 174.812 176.094 -0.190 0.000 1.037 121 V CA -0.516 61.612 62.300 -0.286 0.000 0.872 121 V CB -0.033 31.707 31.823 -0.138 0.000 1.002 121 V HN 0.701 nan 8.190 nan 0.000 0.464 122 Y N 6.624 126.938 120.300 0.024 0.000 2.331 122 Y HA 0.454 5.008 4.550 0.008 0.000 0.338 122 Y C -1.992 173.933 175.900 0.042 0.000 0.976 122 Y CA -3.791 54.327 58.100 0.031 0.000 1.137 122 Y CB 1.382 39.862 38.460 0.032 0.000 1.172 122 Y HN 0.438 nan 8.280 nan 0.000 0.478 123 P HA 0.179 nan 4.420 nan 0.000 0.276 123 P C -0.777 176.596 177.300 0.121 0.000 1.264 123 P CA 0.063 63.251 63.100 0.147 0.000 0.769 123 P CB 0.964 32.738 31.700 0.124 0.000 0.840 124 L N 3.494 124.782 121.223 0.108 0.000 2.335 124 L HA 0.519 4.814 4.340 -0.075 0.000 0.268 124 L C 0.638 177.487 176.870 -0.035 0.000 1.037 124 L CA -0.596 54.276 54.840 0.054 0.000 0.895 124 L CB 1.040 43.144 42.059 0.075 0.000 1.266 124 L HN 0.344 nan 8.230 nan 0.000 0.439 125 A N 4.604 127.389 122.820 -0.059 0.000 2.303 125 A HA 0.884 5.160 4.320 -0.075 0.000 0.317 125 A C -2.210 175.341 177.584 -0.056 0.000 1.149 125 A CA -1.173 50.765 52.037 -0.164 0.000 0.822 125 A CB 0.387 19.328 19.000 -0.098 0.000 1.131 125 A HN 0.418 nan 8.150 nan 0.000 0.493 126 P HA 0.178 nan 4.420 nan 0.000 0.276 126 P C -0.218 177.130 177.300 0.082 0.000 1.252 126 P CA -0.327 62.784 63.100 0.017 0.000 0.802 126 P CB 1.183 32.891 31.700 0.013 0.000 1.035 127 V N 2.668 122.622 119.914 0.067 0.000 2.008 127 V HA 0.077 4.152 4.120 -0.075 0.000 0.262 127 V C -0.361 175.785 176.094 0.088 0.000 1.580 127 V CA -0.535 61.814 62.300 0.082 0.000 1.515 127 V CB -2.136 29.718 31.823 0.052 0.000 1.474 127 V HN 0.727 nan 8.190 nan 0.000 0.504 128 C N 4.146 123.532 119.300 0.143 0.000 1.954 128 C HA -0.122 4.293 4.460 -0.075 0.000 0.182 128 C C 1.221 176.280 174.990 0.115 0.000 1.140 128 C CA 0.543 59.671 59.018 0.182 0.000 3.049 128 C CB -2.262 25.599 27.740 0.201 0.000 1.793 128 C HN 1.066 nan 8.230 nan 0.000 0.226 129 G N 3.316 112.174 108.800 0.098 0.000 2.468 129 G HA2 0.575 4.491 3.960 -0.075 0.000 0.315 129 G HA3 0.575 4.491 3.960 -0.075 0.000 0.315 129 G C -0.077 174.859 174.900 0.060 0.000 1.203 129 G CA -0.320 44.816 45.100 0.059 0.000 0.962 129 G HN 0.798 nan 8.290 nan 0.000 0.476 134 T N 0.392 114.950 114.554 0.006 0.000 2.874 134 T HA 0.581 4.886 4.350 -0.075 0.000 0.281 134 T C 1.469 176.175 174.700 0.010 0.000 0.994 134 T CA 0.647 62.751 62.100 0.008 0.000 1.015 134 T CB 0.774 69.647 68.868 0.009 0.000 1.028 134 T HN 1.732 nan 8.240 nan 0.000 0.523 135 G N 1.343 110.149 108.800 0.010 0.000 2.665 135 G HA2 -0.282 3.633 3.960 -0.075 0.000 0.326 135 G HA3 -0.282 3.633 3.960 -0.075 0.000 0.326 135 G C 0.314 175.222 174.900 0.013 0.000 1.231 135 G CA 0.479 45.585 45.100 0.011 0.000 0.992 135 G HN 1.591 nan 8.290 nan 0.000 0.549 136 S N 0.336 116.045 115.700 0.015 0.000 2.664 136 S HA 0.666 5.091 4.470 -0.075 0.000 0.262 136 S C 0.120 174.735 174.600 0.026 0.000 1.229 136 S CA 0.573 58.785 58.200 0.020 0.000 1.151 136 S CB 0.434 63.646 63.200 0.020 0.000 1.054 136 S HN 1.599 nan 8.310 nan 0.000 0.483 137 S N 2.672 118.387 115.700 0.026 0.000 2.795 137 S HA 0.926 5.352 4.470 -0.075 0.000 0.308 137 S C -0.411 174.214 174.600 0.042 0.000 1.098 137 S CA -0.647 57.570 58.200 0.028 0.000 0.934 137 S CB 1.276 64.484 63.200 0.013 0.000 1.300 137 S HN 1.222 nan 8.310 nan 0.000 0.566 138 V N -1.997 117.937 119.914 0.034 0.000 2.737 138 V HA 0.566 4.641 4.120 -0.075 0.000 0.298 138 V C -0.671 175.394 176.094 -0.048 0.000 1.163 138 V CA -0.719 61.602 62.300 0.036 0.000 0.925 138 V CB 0.792 32.701 31.823 0.144 0.000 1.037 138 V HN 0.884 nan 8.190 nan 0.000 0.433 139 T N 6.518 121.029 114.554 -0.071 0.000 2.817 139 T HA 0.720 5.025 4.350 -0.075 0.000 0.293 139 T C -0.052 174.520 174.700 -0.212 0.000 0.964 139 T CA 0.041 62.064 62.100 -0.129 0.000 1.085 139 T CB 0.752 69.569 68.868 -0.085 0.000 0.921 139 T HN 0.598 nan 8.240 nan 0.000 0.502 140 L N 1.751 122.786 121.223 -0.314 0.000 2.271 140 L HA 0.957 5.252 4.340 -0.075 0.000 0.265 140 L C 0.670 177.372 176.870 -0.280 0.000 1.013 140 L CA -0.955 53.647 54.840 -0.398 0.000 0.820 140 L CB 1.924 43.622 42.059 -0.602 0.000 1.352 140 L HN 0.806 nan 8.230 nan 0.000 0.443 141 G N -0.917 107.824 108.800 -0.097 0.000 2.579 141 G HA2 0.492 4.408 3.960 -0.075 0.000 0.292 141 G HA3 0.492 4.408 3.960 -0.075 0.000 0.292 141 G C -2.438 172.684 174.900 0.370 0.000 1.484 141 G CA -0.382 44.813 45.100 0.158 0.000 0.813 141 G HN 0.678 nan 8.290 nan 0.000 0.515 142 c N 0.621 119.466 118.600 0.407 0.000 2.783 142 c HA 0.838 5.364 4.570 -0.075 0.000 0.312 142 c C -1.385 172.810 174.090 0.175 0.000 1.182 142 c CA -0.653 55.825 56.329 0.248 0.000 1.432 142 c CB 0.896 43.465 42.510 0.100 0.000 1.933 142 c HN 1.058 nan 8.230 nan 0.000 0.473 143 L N 5.781 127.079 121.223 0.124 0.000 2.381 143 L HA 0.833 5.128 4.340 -0.075 0.000 0.274 143 L C -1.171 175.699 176.870 0.001 0.000 0.988 143 L CA -0.116 54.786 54.840 0.104 0.000 0.824 143 L CB 1.924 44.075 42.059 0.154 0.000 1.263 143 L HN 0.473 nan 8.230 nan 0.000 0.410 144 V N 5.647 125.576 119.914 0.024 0.000 2.325 144 V HA 0.508 4.584 4.120 -0.075 0.000 0.280 144 V C -0.196 175.949 176.094 0.085 0.000 1.016 144 V CA -0.733 61.567 62.300 0.001 0.000 0.818 144 V CB 1.138 32.983 31.823 0.037 0.000 1.019 144 V HN 0.627 nan 8.190 nan 0.000 0.434 145 K N 2.622 122.995 120.400 -0.045 0.000 2.130 145 K HA 0.582 4.858 4.320 -0.075 0.000 0.268 145 K C 0.993 177.582 176.600 -0.019 0.000 0.983 145 K CA 0.219 56.491 56.287 -0.025 0.000 0.893 145 K CB 1.683 34.159 32.500 -0.039 0.000 1.066 145 K HN 0.972 nan 8.250 nan 0.000 0.450 146 G N 2.582 111.352 108.800 -0.049 0.000 2.198 146 G HA2 -0.270 3.645 3.960 -0.075 0.000 0.257 146 G HA3 -0.270 3.645 3.960 -0.075 0.000 0.257 146 G C -0.385 174.512 174.900 -0.005 0.000 1.042 146 G CA 0.775 45.850 45.100 -0.041 0.000 0.791 146 G HN 0.628 nan 8.290 nan 0.000 0.502 147 Y N -1.634 118.644 120.300 -0.037 0.000 2.387 147 Y HA 0.849 5.353 4.550 -0.078 0.000 0.330 147 Y C -0.469 175.522 175.900 0.151 0.000 1.133 147 Y CA -3.224 54.795 58.100 -0.136 0.000 1.152 147 Y CB 1.353 39.493 38.460 -0.532 0.000 1.215 147 Y HN 0.360 nan 8.280 nan 0.000 0.466 148 F N 5.932 126.011 119.950 0.214 0.000 2.608 148 F HA 0.584 5.065 4.527 -0.077 0.000 0.309 148 F C -2.446 173.601 175.800 0.412 0.000 1.103 148 F CA -2.574 55.616 58.000 0.316 0.000 0.954 148 F CB 2.476 41.566 39.000 0.149 0.000 1.267 148 F HN 0.392 nan 8.300 nan 0.000 0.444 149 P HA 0.119 nan 4.420 nan 0.000 0.195 149 P C -0.878 176.275 177.300 -0.245 0.000 1.086 149 P CA 0.926 63.422 63.100 -1.007 0.000 0.798 149 P CB 0.997 32.238 31.700 -0.766 0.000 0.679 150 E N -1.570 118.522 120.200 -0.181 0.000 2.412 150 E HA 0.424 4.730 4.350 -0.075 0.000 0.279 150 E C -2.444 174.051 176.600 -0.175 0.000 0.984 150 E CA -1.440 54.885 56.400 -0.125 0.000 0.788 150 E CB 2.418 31.966 29.700 -0.252 0.000 1.277 150 E HN 0.267 nan 8.360 nan 0.000 0.455 151 P HA 0.451 nan 4.420 nan 0.000 0.293 151 P C -0.551 176.629 177.300 -0.200 0.000 1.305 151 P CA -0.559 62.443 63.100 -0.163 0.000 0.874 151 P CB 1.214 32.827 31.700 -0.146 0.000 1.288 152 V N -3.240 116.479 119.914 -0.324 0.000 3.267 152 V HA 0.893 4.968 4.120 -0.075 0.000 0.317 152 V C -0.392 175.570 176.094 -0.221 0.000 1.131 152 V CA -0.588 61.517 62.300 -0.325 0.000 1.031 152 V CB 0.957 32.448 31.823 -0.553 0.000 1.159 152 V HN 0.713 nan 8.190 nan 0.000 0.454 153 T N 1.417 115.858 114.554 -0.188 0.000 2.971 153 T HA 0.714 5.020 4.350 -0.075 0.000 0.304 153 T C -0.834 173.769 174.700 -0.162 0.000 1.038 153 T CA -0.226 61.786 62.100 -0.146 0.000 1.007 153 T CB 1.613 70.406 68.868 -0.125 0.000 1.055 153 T HN 0.852 nan 8.240 nan 0.000 0.451 163 S N -0.385 115.331 115.700 0.027 0.000 3.587 163 S HA -0.169 4.257 4.470 -0.075 0.000 0.337 163 S C 1.311 175.919 174.600 0.014 0.000 1.119 163 S CA 1.743 59.945 58.200 0.003 0.000 0.976 163 S CB -1.419 61.784 63.200 0.005 0.000 0.922 163 S HN 1.135 nan 8.310 nan 0.000 0.503 164 G N -0.634 108.187 108.800 0.035 0.000 2.205 164 G HA2 -0.372 3.543 3.960 -0.075 0.000 0.261 164 G HA3 -0.372 3.543 3.960 -0.075 0.000 0.261 164 G C 0.921 175.851 174.900 0.049 0.000 0.980 164 G CA 0.821 45.944 45.100 0.039 0.000 0.632 164 G HN 0.914 nan 8.290 nan 0.000 0.533 165 S N -0.525 115.207 115.700 0.054 0.000 2.382 165 S HA 0.124 4.549 4.470 -0.075 0.000 0.228 165 S C 1.128 175.764 174.600 0.059 0.000 1.027 165 S CA 0.673 58.902 58.200 0.048 0.000 0.991 165 S CB 0.043 63.272 63.200 0.049 0.000 0.823 165 S HN 0.471 nan 8.310 nan 0.000 0.469 166 L N 1.937 123.217 121.223 0.094 0.000 2.259 166 L HA 0.254 4.549 4.340 -0.075 0.000 0.288 166 L C 0.218 177.151 176.870 0.105 0.000 1.051 166 L CA -0.227 54.668 54.840 0.092 0.000 0.824 166 L CB 1.195 43.326 42.059 0.119 0.000 1.206 166 L HN 0.158 nan 8.230 nan 0.000 0.429 167 S N 0.394 116.126 115.700 0.053 0.000 2.514 167 S HA 0.118 4.544 4.470 -0.075 0.000 0.223 167 S C 0.752 175.355 174.600 0.004 0.000 1.046 167 S CA -0.229 57.994 58.200 0.038 0.000 0.914 167 S CB 0.640 63.850 63.200 0.016 0.000 0.807 167 S HN 0.542 nan 8.310 nan 0.000 0.497 168 S N 0.470 116.165 115.700 -0.010 0.000 2.652 168 S HA 0.682 5.107 4.470 -0.075 0.000 0.270 168 S C 0.542 175.110 174.600 -0.054 0.000 1.243 168 S CA 0.337 58.517 58.200 -0.033 0.000 0.999 168 S CB 0.957 64.142 63.200 -0.024 0.000 0.973 168 S HN 0.773 nan 8.310 nan 0.000 0.544 172 H N 3.040 122.045 119.070 -0.108 0.000 2.472 172 H HA 0.854 5.365 4.556 -0.075 0.000 0.338 172 H C -0.247 174.872 175.328 -0.348 0.000 1.133 172 H CA -0.130 55.743 56.048 -0.292 0.000 1.216 172 H CB 2.149 31.639 29.762 -0.453 0.000 1.497 172 H HN 0.727 nan 8.280 nan 0.000 0.500 173 T N 3.608 117.984 114.554 -0.296 0.000 2.890 173 T HA 0.278 4.584 4.350 -0.075 0.000 0.295 173 T C -0.589 173.939 174.700 -0.287 0.000 0.993 173 T CA -0.726 61.268 62.100 -0.177 0.000 0.979 173 T CB 0.051 68.919 68.868 0.000 0.000 0.967 173 T HN 0.240 nan 8.240 nan 0.000 0.441 174 F N 5.088 125.108 119.950 0.117 0.000 2.495 174 F HA 0.285 4.768 4.527 -0.073 0.000 0.365 174 F C -1.315 174.537 175.800 0.087 0.000 1.090 174 F CA -1.981 56.076 58.000 0.095 0.000 1.235 174 F CB 0.029 39.081 39.000 0.086 0.000 1.119 174 F HN 0.309 nan 8.300 nan 0.000 0.562 175 P HA 0.015 nan 4.420 nan 0.000 0.270 175 P C -0.612 176.796 177.300 0.181 0.000 1.221 175 P CA -0.320 62.868 63.100 0.147 0.000 0.788 175 P CB 0.429 32.201 31.700 0.120 0.000 0.904 176 A N 1.336 124.252 122.820 0.161 0.000 2.483 176 A HA 0.446 4.721 4.320 -0.075 0.000 0.238 176 A C 0.034 177.770 177.584 0.252 0.000 1.070 176 A CA 0.128 52.297 52.037 0.220 0.000 0.770 176 A CB -0.163 18.916 19.000 0.132 0.000 1.008 176 A HN 0.375 nan 8.150 nan 0.000 0.497 177 V N 1.173 121.276 119.914 0.314 0.000 3.216 177 V HA 0.526 4.601 4.120 -0.075 0.000 0.302 177 V C -1.067 175.106 176.094 0.132 0.000 1.286 177 V CA -0.552 61.877 62.300 0.215 0.000 1.048 177 V CB 2.034 33.929 31.823 0.119 0.000 1.081 177 V HN 0.965 nan 8.190 nan 0.000 0.442 178 L N 2.329 123.515 121.223 -0.062 0.000 2.372 178 L HA 0.608 4.903 4.340 -0.075 0.000 0.273 178 L C 0.351 177.103 176.870 -0.197 0.000 0.989 178 L CA 0.018 54.665 54.840 -0.322 0.000 0.841 178 L CB 1.600 43.290 42.059 -0.614 0.000 1.225 178 L HN 0.855 nan 8.230 nan 0.000 0.414 179 Q N 2.377 122.075 119.800 -0.171 0.000 2.798 179 Q HA 0.391 4.686 4.340 -0.075 0.000 0.439 179 Q C 0.562 176.483 176.000 -0.132 0.000 1.114 179 Q CA -0.016 55.718 55.803 -0.114 0.000 0.485 179 Q CB -0.836 27.857 28.738 -0.074 0.000 5.061 179 Q HN 0.618 nan 8.270 nan 0.000 0.311 184 L N -0.140 120.917 121.223 -0.277 0.000 2.283 184 L HA 0.669 4.964 4.340 -0.075 0.000 0.259 184 L C -0.601 176.007 176.870 -0.438 0.000 1.027 184 L CA -1.300 53.411 54.840 -0.215 0.000 0.828 184 L CB 1.343 43.336 42.059 -0.110 0.000 1.380 184 L HN -0.161 nan 8.230 nan 0.000 0.425 185 Y N -0.956 119.079 120.300 -0.442 0.000 2.596 185 Y HA 0.625 5.129 4.550 -0.076 0.000 0.326 185 Y C 0.085 175.682 175.900 -0.505 0.000 1.167 185 Y CA -0.498 57.265 58.100 -0.561 0.000 1.246 185 Y CB 2.093 40.014 38.460 -0.898 0.000 1.347 185 Y HN 0.358 nan 8.280 nan 0.000 0.515 186 T N 2.076 116.614 114.554 -0.028 0.000 2.993 186 T HA 0.566 4.871 4.350 -0.075 0.000 0.312 186 T C -1.869 172.958 174.700 0.211 0.000 1.115 186 T CA -0.575 61.574 62.100 0.082 0.000 1.027 186 T CB 1.608 70.502 68.868 0.044 0.000 1.116 186 T HN 0.481 nan 8.240 nan 0.000 0.464 187 L N 2.370 123.744 121.223 0.251 0.000 2.424 187 L HA 0.905 5.200 4.340 -0.075 0.000 0.258 187 L C -1.156 175.833 176.870 0.198 0.000 0.995 187 L CA -0.142 54.839 54.840 0.236 0.000 0.821 187 L CB 2.216 44.414 42.059 0.232 0.000 1.383 187 L HN 0.849 nan 8.230 nan 0.000 0.410 188 S N 0.880 116.732 115.700 0.253 0.000 2.550 188 S HA 0.940 5.365 4.470 -0.075 0.000 0.270 188 S C -1.143 173.730 174.600 0.455 0.000 1.145 188 S CA -0.259 58.113 58.200 0.286 0.000 0.852 188 S CB 1.533 64.859 63.200 0.210 0.000 1.119 188 S HN 0.975 nan 8.310 nan 0.000 0.465 189 S N -0.095 115.873 115.700 0.448 0.000 2.579 189 S HA 0.831 5.257 4.470 -0.075 0.000 0.272 189 S C -0.996 173.883 174.600 0.465 0.000 1.141 189 S CA -0.741 57.759 58.200 0.501 0.000 0.843 189 S CB 1.442 64.945 63.200 0.504 0.000 1.122 189 S HN 1.565 nan 8.310 nan 0.000 0.468 190 S N 0.629 116.525 115.700 0.327 0.000 2.601 190 S HA 0.541 4.966 4.470 -0.075 0.000 0.312 190 S C -0.466 174.028 174.600 -0.176 0.000 1.107 190 S CA -0.713 57.537 58.200 0.084 0.000 1.129 190 S CB 0.769 64.052 63.200 0.139 0.000 0.982 190 S HN 1.014 nan 8.310 nan 0.000 0.469 191 V N 3.912 123.393 119.914 -0.722 0.000 2.530 191 V HA 0.478 4.553 4.120 -0.075 0.000 0.282 191 V C -0.168 175.649 176.094 -0.463 0.000 1.048 191 V CA 0.501 62.305 62.300 -0.828 0.000 0.997 191 V CB 1.273 32.168 31.823 -1.547 0.000 0.987 191 V HN 1.022 nan 8.190 nan 0.000 0.477 192 T N 6.442 120.844 114.554 -0.253 0.000 2.807 192 T HA 0.677 4.982 4.350 -0.075 0.000 0.279 192 T C -0.597 174.038 174.700 -0.109 0.000 0.993 192 T CA -0.350 61.656 62.100 -0.156 0.000 0.970 192 T CB 1.486 70.311 68.868 -0.072 0.000 0.950 192 T HN 0.846 nan 8.240 nan 0.000 0.441 193 V N 0.202 120.071 119.914 -0.075 0.000 3.040 193 V HA 0.818 4.893 4.120 -0.075 0.000 0.312 193 V C 0.111 176.214 176.094 0.016 0.000 1.115 193 V CA -1.369 60.919 62.300 -0.021 0.000 0.998 193 V CB 1.556 33.379 31.823 0.001 0.000 1.042 193 V HN 0.903 nan 8.190 nan 0.000 0.433 194 T N -0.129 114.441 114.554 0.026 0.000 2.727 194 T HA 0.354 4.659 4.350 -0.075 0.000 0.295 194 T C 1.117 175.852 174.700 0.058 0.000 0.915 194 T CA 0.423 62.544 62.100 0.035 0.000 1.066 194 T CB 0.421 69.303 68.868 0.024 0.000 0.891 194 T HN 1.181 nan 8.240 nan 0.000 0.516 195 S N 4.039 119.783 115.700 0.074 0.000 1.804 195 S HA -0.334 4.091 4.470 -0.075 0.000 0.535 195 S C 1.573 176.226 174.600 0.088 0.000 0.917 195 S CA 1.920 60.178 58.200 0.097 0.000 3.364 195 S CB -1.964 61.271 63.200 0.058 0.000 2.342 195 S HN 1.471 nan 8.310 nan 0.000 0.586 199 W N 5.143 126.439 121.300 -0.007 0.000 2.365 199 W HA 0.656 5.271 4.660 -0.076 0.000 0.316 199 W C -3.070 173.449 176.519 -0.000 0.000 1.164 199 W CA -1.898 55.446 57.345 -0.002 0.000 1.204 199 W CB 0.947 30.400 29.460 -0.011 0.000 1.213 199 W HN 0.075 nan 8.180 nan 0.000 0.539 203 Q N 3.282 123.093 119.800 0.019 0.000 2.267 203 Q HA 0.492 4.787 4.340 -0.075 0.000 0.255 203 Q C -0.126 175.951 176.000 0.129 0.000 0.923 203 Q CA 0.078 55.919 55.803 0.064 0.000 0.925 203 Q CB 1.564 30.342 28.738 0.066 0.000 1.195 203 Q HN 0.489 nan 8.270 nan 0.000 0.417 204 S N 3.978 119.752 115.700 0.123 0.000 2.552 204 S HA 0.202 4.627 4.470 -0.075 0.000 0.289 204 S C -0.120 174.599 174.600 0.197 0.000 1.304 204 S CA -0.143 58.156 58.200 0.164 0.000 1.063 204 S CB 0.051 63.322 63.200 0.119 0.000 0.848 204 S HN 0.477 nan 8.310 nan 0.000 0.499 205 I N 3.724 124.446 120.570 0.254 0.000 2.533 205 I HA 0.478 4.603 4.170 -0.075 0.000 0.290 205 I C 0.102 176.359 176.117 0.233 0.000 1.056 205 I CA 0.099 61.528 61.300 0.215 0.000 1.057 205 I CB 2.551 40.621 38.000 0.118 0.000 1.240 205 I HN 0.809 nan 8.210 nan 0.000 0.423 209 N N 3.333 121.806 118.700 -0.378 0.000 2.443 209 N HA 0.811 5.507 4.740 -0.075 0.000 0.295 209 N C -1.128 174.232 175.510 -0.251 0.000 1.076 209 N CA -0.704 52.210 53.050 -0.226 0.000 0.919 209 N CB 1.833 40.228 38.487 -0.153 0.000 1.176 209 N HN 0.427 nan 8.380 nan 0.000 0.487 210 V N 0.095 119.899 119.914 -0.185 0.000 2.623 210 V HA 0.770 4.845 4.120 -0.075 0.000 0.304 210 V C -0.750 175.265 176.094 -0.132 0.000 1.054 210 V CA -0.973 61.219 62.300 -0.179 0.000 0.882 210 V CB 1.541 33.253 31.823 -0.185 0.000 1.002 210 V HN 0.857 nan 8.190 nan 0.000 0.424 211 A N 2.712 125.452 122.820 -0.134 0.000 2.287 211 A HA 0.695 4.970 4.320 -0.075 0.000 0.317 211 A C -0.599 176.928 177.584 -0.096 0.000 1.220 211 A CA -0.433 51.541 52.037 -0.104 0.000 0.835 211 A CB 0.499 19.435 19.000 -0.106 0.000 1.180 211 A HN 0.999 nan 8.150 nan 0.000 0.500 212 H N 6.047 125.009 119.070 -0.181 0.000 2.786 212 H HA 0.268 4.781 4.556 -0.071 0.000 0.284 212 H C -2.020 173.230 175.328 -0.129 0.000 1.104 212 H CA -1.914 54.012 56.048 -0.203 0.000 1.339 212 H CB 1.798 31.447 29.762 -0.188 0.000 1.427 212 H HN 0.502 nan 8.280 nan 0.000 0.497 213 P HA -0.115 nan 4.420 nan 0.000 0.220 213 P C 1.084 178.201 177.300 -0.305 0.000 1.148 213 P CA 0.952 63.898 63.100 -0.256 0.000 0.803 213 P CB 0.309 31.881 31.700 -0.213 0.000 0.782 214 A N 0.390 122.895 122.820 -0.526 0.000 2.167 214 A HA 0.011 4.286 4.320 -0.075 0.000 0.214 214 A C 2.030 179.540 177.584 -0.123 0.000 1.151 214 A CA 1.326 53.181 52.037 -0.303 0.000 0.735 214 A CB -0.766 18.044 19.000 -0.317 0.000 0.802 214 A HN 0.374 nan 8.150 nan 0.000 0.467 215 S N -2.531 113.131 115.700 -0.064 0.000 2.559 215 S HA 0.285 4.710 4.470 -0.075 0.000 0.226 215 S C 0.497 175.117 174.600 0.033 0.000 1.000 215 S CA 0.594 58.837 58.200 0.072 0.000 0.948 215 S CB -0.047 63.294 63.200 0.235 0.000 0.870 215 S HN 0.672 nan 8.310 nan 0.000 0.497 216 S N 1.445 117.134 115.700 -0.017 0.000 3.812 216 S HA -0.117 4.308 4.470 -0.075 0.000 0.341 216 S C 0.139 174.736 174.600 -0.005 0.000 1.057 216 S CA 0.814 59.001 58.200 -0.023 0.000 1.015 216 S CB -2.483 60.708 63.200 -0.014 0.000 0.893 216 S HN 1.078 nan 8.310 nan 0.000 0.476 217 T N -1.135 113.425 114.554 0.010 0.000 2.788 217 T HA 0.711 5.016 4.350 -0.075 0.000 0.296 217 T C -0.611 174.080 174.700 -0.016 0.000 1.009 217 T CA -0.858 61.248 62.100 0.010 0.000 0.949 217 T CB 1.515 70.401 68.868 0.031 0.000 0.946 217 T HN 0.116 nan 8.240 nan 0.000 0.453 218 K N 2.003 122.387 120.400 -0.028 0.000 2.123 218 K HA 0.823 5.099 4.320 -0.075 0.000 0.259 218 K C -0.922 175.655 176.600 -0.038 0.000 0.960 218 K CA -0.655 55.606 56.287 -0.043 0.000 0.872 218 K CB 1.846 34.320 32.500 -0.044 0.000 1.079 218 K HN 0.561 nan 8.250 nan 0.000 0.440 219 V N 1.970 121.853 119.914 -0.053 0.000 3.178 219 V HA 0.416 4.491 4.120 -0.075 0.000 0.302 219 V C -1.740 174.316 176.094 -0.063 0.000 1.262 219 V CA -0.827 61.444 62.300 -0.047 0.000 1.030 219 V CB 2.753 34.547 31.823 -0.048 0.000 1.074 219 V HN 0.800 nan 8.190 nan 0.000 0.438 220 D N 2.627 122.998 120.400 -0.048 0.000 2.934 220 D HA 0.631 5.226 4.640 -0.075 0.000 0.230 220 D C -1.242 175.041 176.300 -0.028 0.000 1.204 220 D CA -0.610 53.356 54.000 -0.057 0.000 0.873 220 D CB 1.918 42.696 40.800 -0.036 0.000 1.645 220 D HN 0.189 nan 8.370 nan 0.000 0.502 221 K N 1.297 121.680 120.400 -0.028 0.000 2.463 221 K HA 0.342 4.617 4.320 -0.075 0.000 0.255 221 K C -0.488 176.152 176.600 0.066 0.000 0.942 221 K CA -0.716 55.585 56.287 0.023 0.000 0.814 221 K CB 2.418 34.936 32.500 0.030 0.000 1.122 221 K HN 0.252 nan 8.250 nan 0.000 0.425 222 K N 3.999 124.453 120.400 0.090 0.000 2.349 222 K HA 0.282 4.557 4.320 -0.075 0.000 0.288 222 K C 0.203 176.895 176.600 0.153 0.000 1.058 222 K CA -0.261 56.104 56.287 0.130 0.000 0.953 222 K CB 0.473 33.047 32.500 0.124 0.000 0.997 222 K HN 0.511 nan 8.250 nan 0.000 0.477 227 P HA 0.280 nan 4.420 nan 0.000 0.200 227 P C -0.749 176.617 177.300 0.110 0.000 1.198 227 P CA 0.570 63.779 63.100 0.183 0.000 0.892 227 P CB 0.181 31.893 31.700 0.019 0.000 0.724 228 R N 0.000 120.532 120.500 0.054 0.000 2.786 228 R HA 0.000 4.295 4.340 -0.075 0.000 0.208 228 R CA 0.000 56.126 56.100 0.043 0.000 0.921 228 R CB 0.000 30.316 30.300 0.026 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535