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 1h91_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIPNFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIKSTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.538 176.600 -0.103 0.000 0.988 2 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 3 I N -1.846 118.653 120.570 -0.118 0.000 2.969 3 I HA 0.748 4.915 4.170 -0.004 0.000 0.307 3 I C -2.560 173.422 176.117 -0.226 0.000 1.149 3 I CA -2.512 58.680 61.300 -0.179 0.000 1.008 3 I CB 1.644 39.528 38.000 -0.194 0.000 1.232 3 I HN -0.269 nan 8.210 nan 0.000 0.435 4 P HA 0.194 nan 4.420 nan 0.000 0.269 4 P C -0.182 176.835 177.300 -0.473 0.000 1.209 4 P CA -0.240 62.548 63.100 -0.520 0.000 0.776 4 P CB 0.359 31.444 31.700 -1.025 0.000 0.876 5 N N 1.218 119.731 118.700 -0.313 0.000 2.609 5 N HA -0.125 4.612 4.740 -0.004 0.000 0.190 5 N C 0.623 176.059 175.510 -0.123 0.000 1.157 5 N CA 0.666 53.619 53.050 -0.162 0.000 0.918 5 N CB -0.974 37.474 38.487 -0.065 0.000 0.978 5 N HN 0.495 nan 8.380 nan 0.000 0.448 6 F N -2.129 117.768 119.950 -0.089 0.000 2.664 6 F HA 0.495 5.020 4.527 -0.004 0.000 0.303 6 F C -0.289 175.427 175.800 -0.140 0.000 1.092 6 F CA -1.040 56.858 58.000 -0.170 0.000 1.305 6 F CB -0.243 38.642 39.000 -0.191 0.000 1.054 6 F HN -0.203 nan 8.300 nan 0.000 0.565 7 V N 2.966 122.750 119.914 -0.217 0.000 2.311 7 V HA 0.444 4.561 4.120 -0.004 0.000 0.275 7 V C -0.237 175.876 176.094 0.032 0.000 1.022 7 V CA -0.853 61.427 62.300 -0.034 0.000 0.830 7 V CB 1.068 32.832 31.823 -0.098 0.000 1.012 7 V HN 0.064 nan 8.190 nan 0.000 0.452 8 V N 7.343 127.227 119.914 -0.049 0.000 2.540 8 V HA 0.450 4.568 4.120 -0.004 0.000 0.302 8 V C -2.404 173.559 176.094 -0.219 0.000 1.035 8 V CA -2.307 59.887 62.300 -0.177 0.000 0.873 8 V CB 2.270 33.814 31.823 -0.466 0.000 0.992 8 V HN 0.622 nan 8.190 nan 0.000 0.428 9 P HA 0.384 nan 4.420 nan 0.000 0.269 9 P C 0.479 177.660 177.300 -0.199 0.000 1.215 9 P CA 1.326 64.046 63.100 -0.634 0.000 0.780 9 P CB 0.517 31.935 31.700 -0.471 0.000 0.898 10 G N 0.426 109.119 108.800 -0.178 0.000 2.660 10 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.247 10 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.247 10 G C -0.904 174.072 174.900 0.127 0.000 1.328 10 G CA -0.425 44.665 45.100 -0.016 0.000 0.884 10 G HN 0.779 nan 8.290 nan 0.000 0.531 11 K N -0.955 119.432 120.400 -0.021 0.000 2.087 11 K HA 0.611 4.928 4.320 -0.004 0.000 0.255 11 K C 0.461 176.787 176.600 -0.456 0.000 0.988 11 K CA -0.345 55.862 56.287 -0.134 0.000 0.915 11 K CB 1.073 33.509 32.500 -0.107 0.000 1.043 11 K HN 0.727 nan 8.250 nan 0.000 0.457 12 c N 1.878 120.217 118.600 -0.435 0.000 2.634 12 c HA 0.225 4.793 4.570 -0.004 0.000 0.417 12 c C 0.918 174.857 174.090 -0.251 0.000 1.334 12 c CA -0.271 55.789 56.329 -0.447 0.000 1.829 12 c CB -0.631 41.759 42.510 -0.200 0.000 2.665 12 c HN 0.805 nan 8.230 nan 0.000 0.614 13 A N 3.703 126.421 122.820 -0.171 0.000 2.332 13 A HA 0.462 4.780 4.320 -0.004 0.000 0.258 13 A C 0.474 178.032 177.584 -0.044 0.000 1.087 13 A CA -0.072 51.910 52.037 -0.093 0.000 0.802 13 A CB 0.207 19.163 19.000 -0.074 0.000 1.042 13 A HN 0.883 nan 8.150 nan 0.000 0.489 14 S N -0.175 115.500 115.700 -0.041 0.000 2.510 14 S HA 0.298 4.766 4.470 -0.004 0.000 0.279 14 S C 0.968 175.554 174.600 -0.022 0.000 1.284 14 S CA 0.180 58.367 58.200 -0.023 0.000 1.059 14 S CB 0.750 63.937 63.200 -0.022 0.000 0.901 14 S HN 1.414 nan 8.310 nan 0.000 0.491 15 V N -0.076 119.835 119.914 -0.005 0.000 3.253 15 V HA 0.327 4.445 4.120 -0.004 0.000 0.320 15 V C -0.003 176.089 176.094 -0.003 0.000 1.442 15 V CA -0.158 62.129 62.300 -0.021 0.000 1.097 15 V CB -0.893 30.923 31.823 -0.011 0.000 1.008 15 V HN 0.876 nan 8.190 nan 0.000 0.463 16 D N 1.538 121.944 120.400 0.010 0.000 3.205 16 D HA -0.233 4.404 4.640 -0.004 0.000 0.227 16 D C 1.136 177.466 176.300 0.050 0.000 1.171 16 D CA 1.258 55.272 54.000 0.024 0.000 0.929 16 D CB -0.547 40.261 40.800 0.014 0.000 0.900 16 D HN 0.648 nan 8.370 nan 0.000 0.404 17 R N 1.486 122.027 120.500 0.069 0.000 2.115 17 R HA -0.084 4.253 4.340 -0.004 0.000 0.226 17 R C 2.015 178.399 176.300 0.141 0.000 1.100 17 R CA 0.847 57.015 56.100 0.114 0.000 0.980 17 R CB -0.295 30.077 30.300 0.120 0.000 0.875 17 R HN 0.406 nan 8.270 nan 0.000 0.445 18 N N 1.479 120.237 118.700 0.096 0.000 2.036 18 N HA -0.204 4.533 4.740 -0.004 0.000 0.195 18 N C 1.473 177.072 175.510 0.149 0.000 1.037 18 N CA 1.622 54.737 53.050 0.109 0.000 0.855 18 N CB 0.021 38.544 38.487 0.060 0.000 1.033 18 N HN 0.213 nan 8.380 nan 0.000 0.423 19 K N 0.349 120.811 120.400 0.102 0.000 2.057 19 K HA -0.018 4.299 4.320 -0.004 0.000 0.207 19 K C 2.224 178.882 176.600 0.098 0.000 1.049 19 K CA 0.784 57.122 56.287 0.084 0.000 0.931 19 K CB -0.093 32.437 32.500 0.051 0.000 0.714 19 K HN 0.160 nan 8.250 nan 0.000 0.440 20 L N -0.310 120.980 121.223 0.111 0.000 2.093 20 L HA -0.168 4.169 4.340 -0.004 0.000 0.208 20 L C 2.377 179.329 176.870 0.135 0.000 1.085 20 L CA 0.845 55.742 54.840 0.094 0.000 0.755 20 L CB -0.438 41.672 42.059 0.085 0.000 0.904 20 L HN 0.475 nan 8.230 nan 0.000 0.435 21 W N 1.207 122.513 121.300 0.010 0.000 2.355 21 W HA -0.238 4.418 4.660 -0.006 0.000 0.309 21 W C 2.393 178.917 176.519 0.009 0.000 1.206 21 W CA 1.742 59.094 57.345 0.012 0.000 1.284 21 W CB 0.039 29.514 29.460 0.024 0.000 1.145 21 W HN 0.173 nan 8.180 nan 0.000 0.502 22 A N 0.580 123.496 122.820 0.160 0.000 1.930 22 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 22 A C 1.753 179.320 177.584 -0.029 0.000 1.175 22 A CA 1.777 53.840 52.037 0.044 0.000 0.627 22 A CB -0.872 18.189 19.000 0.101 0.000 0.815 22 A HN 0.451 nan 8.150 nan 0.000 0.443 23 E N -0.509 119.687 120.200 -0.007 0.000 2.110 23 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 23 E C 2.131 178.701 176.600 -0.050 0.000 0.988 23 E CA 1.514 57.906 56.400 -0.013 0.000 0.804 23 E CB -0.111 29.600 29.700 0.017 0.000 0.745 23 E HN 0.760 nan 8.360 nan 0.000 0.458 24 Q N -0.657 119.072 119.800 -0.118 0.000 2.339 24 Q HA -0.022 4.316 4.340 -0.004 0.000 0.205 24 Q C 2.140 177.970 176.000 -0.283 0.000 0.925 24 Q CA 1.240 56.952 55.803 -0.152 0.000 0.898 24 Q CB 0.439 29.056 28.738 -0.201 0.000 1.013 24 Q HN 0.312 nan 8.270 nan 0.000 0.504 25 T N -0.419 113.893 114.554 -0.404 0.000 2.833 25 T HA -0.058 4.290 4.350 -0.004 0.000 0.269 25 T C -1.065 173.484 174.700 -0.251 0.000 1.054 25 T CA 0.660 62.513 62.100 -0.413 0.000 1.135 25 T CB -1.386 67.211 68.868 -0.452 0.000 0.869 25 T HN 0.141 nan 8.240 nan 0.000 0.466 26 P HA 0.137 nan 4.420 nan 0.000 0.237 26 P C 0.735 177.920 177.300 -0.192 0.000 1.178 26 P CA 0.578 63.587 63.100 -0.152 0.000 0.766 26 P CB -0.020 31.611 31.700 -0.115 0.000 0.876 27 N N -0.816 117.738 118.700 -0.242 0.000 2.204 27 N HA 0.095 4.833 4.740 -0.004 0.000 0.219 27 N C 1.310 176.649 175.510 -0.285 0.000 1.151 27 N CA -0.113 52.735 53.050 -0.337 0.000 0.867 27 N CB 0.142 38.319 38.487 -0.516 0.000 1.043 27 N HN -0.041 nan 8.380 nan 0.000 0.516 28 R N 1.003 121.305 120.500 -0.330 0.000 2.117 28 R HA -0.050 4.288 4.340 -0.004 0.000 0.243 28 R C 1.216 177.317 176.300 -0.332 0.000 1.143 28 R CA 1.087 56.912 56.100 -0.458 0.000 0.968 28 R CB -0.829 28.672 30.300 -1.332 0.000 0.863 28 R HN 0.371 nan 8.270 nan 0.000 0.444 29 N N 0.123 118.651 118.700 -0.286 0.000 2.309 29 N HA -0.058 4.679 4.740 -0.004 0.000 0.182 29 N C 1.393 176.908 175.510 0.008 0.000 1.018 29 N CA 1.083 54.101 53.050 -0.052 0.000 0.876 29 N CB -0.002 38.489 38.487 0.007 0.000 0.972 29 N HN 0.056 nan 8.380 nan 0.000 0.434 30 S N -0.658 114.997 115.700 -0.074 0.000 2.515 30 S HA -0.071 4.396 4.470 -0.004 0.000 0.231 30 S C 1.170 175.883 174.600 0.188 0.000 0.987 30 S CA 0.353 58.515 58.200 -0.063 0.000 0.936 30 S CB -0.164 62.829 63.200 -0.345 0.000 0.766 30 S HN 0.447 nan 8.310 nan 0.000 0.528 31 Y N 1.994 122.395 120.300 0.168 0.000 2.500 31 Y HA 0.494 5.041 4.550 -0.005 0.000 0.270 31 Y C 1.101 177.095 175.900 0.157 0.000 1.134 31 Y CA -0.391 57.872 58.100 0.271 0.000 1.293 31 Y CB -0.335 38.195 38.460 0.117 0.000 1.063 31 Y HN 0.198 nan 8.280 nan 0.000 0.534 32 A N 0.170 123.125 122.820 0.226 0.000 2.292 32 A HA 0.580 4.897 4.320 -0.004 0.000 0.265 32 A C 1.050 178.636 177.584 0.003 0.000 1.133 32 A CA 0.476 52.644 52.037 0.219 0.000 0.807 32 A CB -0.854 18.370 19.000 0.374 0.000 1.102 32 A HN 0.907 nan 8.150 nan 0.000 0.502 33 G N -2.448 106.388 108.800 0.059 0.000 2.545 33 G HA2 0.112 4.069 3.960 -0.004 0.000 0.216 33 G HA3 0.112 4.069 3.960 -0.004 0.000 0.216 33 G C -0.507 174.326 174.900 -0.112 0.000 1.314 33 G CA -0.322 44.737 45.100 -0.069 0.000 0.906 33 G HN 1.633 nan 8.290 nan 0.000 0.563 34 V N 0.226 119.983 119.914 -0.261 0.000 2.427 34 V HA 0.686 4.803 4.120 -0.004 0.000 0.286 34 V C -0.418 175.416 176.094 -0.434 0.000 1.034 34 V CA 0.018 62.155 62.300 -0.272 0.000 0.893 34 V CB 1.288 32.936 31.823 -0.293 0.000 0.982 34 V HN 0.626 nan 8.190 nan 0.000 0.452 35 W N 3.501 124.679 121.300 -0.203 0.000 2.739 35 W HA 0.644 5.301 4.660 -0.005 0.000 0.331 35 W C -0.951 175.573 176.519 0.009 0.000 1.049 35 W CA -0.564 56.748 57.345 -0.054 0.000 1.234 35 W CB 1.539 30.965 29.460 -0.056 0.000 1.404 35 W HN 0.450 nan 8.180 nan 0.000 0.477 36 Y N 1.390 122.007 120.300 0.528 0.000 2.342 36 Y HA 0.239 4.787 4.550 -0.004 0.000 0.334 36 Y C 0.498 176.499 175.900 0.168 0.000 1.067 36 Y CA -1.127 57.179 58.100 0.343 0.000 1.128 36 Y CB 1.250 39.808 38.460 0.163 0.000 1.200 36 Y HN 0.295 nan 8.280 nan 0.000 0.464 37 Q N 3.457 123.272 119.800 0.024 0.000 2.324 37 Q HA 0.062 4.400 4.340 -0.004 0.000 0.257 37 Q C 0.110 176.015 176.000 -0.159 0.000 1.080 37 Q CA -0.086 55.293 55.803 -0.706 0.000 0.907 37 Q CB 0.222 28.759 28.738 -0.335 0.000 1.274 37 Q HN 0.901 nan 8.270 nan 0.000 0.434 38 F N 4.047 123.846 119.950 -0.251 0.000 2.187 38 F HA 0.258 4.782 4.527 -0.004 0.000 0.295 38 F C 0.100 175.886 175.800 -0.024 0.000 1.091 38 F CA 0.975 58.941 58.000 -0.057 0.000 1.308 38 F CB 0.482 39.476 39.000 -0.009 0.000 1.030 38 F HN 0.572 nan 8.300 nan 0.000 0.487 39 A N 0.048 122.866 122.820 -0.004 0.000 2.608 39 A HA 0.641 4.959 4.320 -0.004 0.000 0.292 39 A C -1.726 176.008 177.584 0.249 0.000 1.066 39 A CA -0.286 51.770 52.037 0.032 0.000 0.676 39 A CB 1.050 20.064 19.000 0.023 0.000 1.277 39 A HN 0.531 nan 8.150 nan 0.000 0.413 40 L N -1.163 120.206 121.223 0.243 0.000 2.540 40 L HA 0.921 5.258 4.340 -0.004 0.000 0.256 40 L C -0.213 176.566 176.870 -0.151 0.000 1.001 40 L CA -0.508 54.386 54.840 0.090 0.000 0.843 40 L CB 1.887 43.945 42.059 -0.002 0.000 1.436 40 L HN 0.955 nan 8.230 nan 0.000 0.410 41 T N -1.309 112.946 114.554 -0.499 0.000 2.904 41 T HA 0.215 4.562 4.350 -0.004 0.000 0.290 41 T C 0.358 174.941 174.700 -0.195 0.000 1.018 41 T CA -0.434 61.401 62.100 -0.443 0.000 1.075 41 T CB 0.677 69.178 68.868 -0.613 0.000 0.986 41 T HN 0.735 nan 8.240 nan 0.000 0.523 42 N N 2.503 121.154 118.700 -0.083 0.000 2.236 42 N HA -0.102 4.635 4.740 -0.004 0.000 0.274 42 N C -0.686 174.779 175.510 -0.074 0.000 1.339 42 N CA 0.537 53.590 53.050 0.007 0.000 0.845 42 N CB -0.504 38.078 38.487 0.158 0.000 1.091 42 N HN 0.720 nan 8.380 nan 0.000 0.489 43 N N 4.635 123.255 118.700 -0.134 0.000 2.540 43 N HA 0.308 5.045 4.740 -0.004 0.000 0.275 43 N C -2.340 172.942 175.510 -0.380 0.000 1.053 43 N CA -1.538 51.349 53.050 -0.272 0.000 0.876 43 N CB 1.695 40.114 38.487 -0.113 0.000 1.284 43 N HN 0.410 nan 8.380 nan 0.000 0.518 44 P HA 0.096 nan 4.420 nan 0.000 0.249 44 P C 0.181 177.151 177.300 -0.549 0.000 1.229 44 P CA 0.440 63.187 63.100 -0.587 0.000 0.788 44 P CB 0.109 31.413 31.700 -0.661 0.000 1.072 45 Y N -0.411 119.790 120.300 -0.166 0.000 2.522 45 Y HA 0.158 4.705 4.550 -0.004 0.000 0.277 45 Y C 1.486 177.364 175.900 -0.038 0.000 1.104 45 Y CA -0.623 57.452 58.100 -0.042 0.000 1.260 45 Y CB -0.248 38.255 38.460 0.072 0.000 1.151 45 Y HN -0.081 nan 8.280 nan 0.000 0.539 46 Q N 2.033 121.891 119.800 0.097 0.000 2.244 46 Q HA 0.045 4.382 4.340 -0.004 0.000 0.278 46 Q C 0.211 176.304 176.000 0.155 0.000 1.093 46 Q CA 0.499 56.360 55.803 0.097 0.000 0.916 46 Q CB 0.501 29.334 28.738 0.159 0.000 1.159 46 Q HN 0.532 nan 8.270 nan 0.000 0.384 47 L N 4.105 125.389 121.223 0.102 0.000 2.509 47 L HA 0.213 4.551 4.340 -0.004 0.000 0.222 47 L C 0.228 177.204 176.870 0.177 0.000 1.123 47 L CA 0.014 54.955 54.840 0.168 0.000 0.856 47 L CB 0.031 42.134 42.059 0.074 0.000 0.985 47 L HN 0.651 nan 8.230 nan 0.000 0.456 48 I N -0.156 120.466 120.570 0.086 0.000 2.321 48 I HA 0.045 4.212 4.170 -0.004 0.000 0.291 48 I C 1.165 177.227 176.117 -0.093 0.000 0.998 48 I CA 0.046 61.346 61.300 -0.000 0.000 1.227 48 I CB 1.784 39.795 38.000 0.018 0.000 1.368 48 I HN 0.059 nan 8.210 nan 0.000 0.466 49 E N 6.014 125.995 120.200 -0.364 0.000 2.075 49 E HA 0.067 4.415 4.350 -0.004 0.000 0.190 49 E C 0.146 176.600 176.600 -0.243 0.000 0.969 49 E CA 0.817 56.873 56.400 -0.573 0.000 0.815 49 E CB 0.593 29.581 29.700 -1.186 0.000 0.776 49 E HN 0.533 nan 8.360 nan 0.000 0.457 50 K N -1.073 119.227 120.400 -0.168 0.000 2.340 50 K HA 0.364 4.681 4.320 -0.004 0.000 0.244 50 K C -0.427 176.173 176.600 -0.000 0.000 0.973 50 K CA -0.466 55.775 56.287 -0.076 0.000 0.828 50 K CB 2.121 34.565 32.500 -0.092 0.000 1.226 50 K HN 0.138 nan 8.250 nan 0.000 0.437 51 c N 0.374 119.010 118.600 0.059 0.000 4.456 51 c HA -0.119 4.448 4.570 -0.004 0.000 0.288 51 c C 0.505 174.766 174.090 0.285 0.000 1.374 51 c CA -0.409 56.018 56.329 0.163 0.000 1.956 51 c CB -2.987 39.530 42.510 0.011 0.000 1.255 51 c HN 0.545 nan 8.230 nan 0.000 0.788 52 V N 1.861 121.910 119.914 0.224 0.000 2.458 52 V HA 0.159 4.276 4.120 -0.004 0.000 0.287 52 V C 0.773 177.038 176.094 0.284 0.000 1.009 52 V CA 1.035 63.467 62.300 0.220 0.000 1.091 52 V CB 0.492 32.428 31.823 0.189 0.000 0.960 52 V HN 0.537 nan 8.190 nan 0.000 0.476 53 R N 4.871 125.493 120.500 0.204 0.000 2.451 53 R HA 0.383 4.721 4.340 -0.004 0.000 0.307 53 R C -1.031 175.286 176.300 0.029 0.000 0.965 53 R CA -0.568 55.556 56.100 0.041 0.000 0.865 53 R CB 0.925 31.248 30.300 0.038 0.000 1.174 53 R HN 0.722 nan 8.270 nan 0.000 0.455 54 N N 3.409 122.131 118.700 0.037 0.000 2.446 54 N HA 0.109 4.847 4.740 -0.004 0.000 0.265 54 N C -1.281 174.234 175.510 0.008 0.000 0.975 54 N CA -0.401 52.661 53.050 0.021 0.000 0.928 54 N CB 2.144 40.682 38.487 0.085 0.000 1.160 54 N HN 0.610 nan 8.380 nan 0.000 0.495 55 E N 2.921 123.070 120.200 -0.085 0.000 2.134 55 E HA 0.217 4.564 4.350 -0.004 0.000 0.278 55 E C -1.114 175.447 176.600 -0.065 0.000 0.959 55 E CA -0.468 55.918 56.400 -0.023 0.000 0.783 55 E CB 0.639 30.318 29.700 -0.035 0.000 1.095 55 E HN 0.345 nan 8.360 nan 0.000 0.399 56 Y N 1.807 122.122 120.300 0.025 0.000 2.341 56 Y HA 0.239 4.786 4.550 -0.005 0.000 0.337 56 Y C 0.234 176.253 175.900 0.199 0.000 1.014 56 Y CA -0.600 57.569 58.100 0.116 0.000 1.111 56 Y CB 1.985 40.482 38.460 0.062 0.000 1.194 56 Y HN 0.402 nan 8.280 nan 0.000 0.462 57 S N 3.241 119.164 115.700 0.372 0.000 2.473 57 S HA 0.614 5.081 4.470 -0.004 0.000 0.307 57 S C -1.246 173.587 174.600 0.388 0.000 1.094 57 S CA -0.711 57.673 58.200 0.307 0.000 1.070 57 S CB 1.043 64.330 63.200 0.146 0.000 1.019 57 S HN 0.453 nan 8.310 nan 0.000 0.480 58 F N 3.506 123.535 119.950 0.131 0.000 2.415 58 F HA 0.444 4.967 4.527 -0.005 0.000 0.348 58 F C 0.427 176.160 175.800 -0.111 0.000 1.119 58 F CA -1.268 56.654 58.000 -0.130 0.000 1.069 58 F CB 1.531 40.393 39.000 -0.230 0.000 1.124 58 F HN 0.788 nan 8.300 nan 0.000 0.472 59 D N 2.147 122.081 120.400 -0.776 0.000 2.369 59 D HA 0.251 4.889 4.640 -0.004 0.000 0.211 59 D C 1.492 177.338 176.300 -0.757 0.000 1.077 59 D CA 0.606 54.267 54.000 -0.566 0.000 0.842 59 D CB 0.333 40.932 40.800 -0.336 0.000 0.947 59 D HN 0.832 nan 8.370 nan 0.000 0.509 60 G N 1.133 108.999 108.800 -1.556 0.000 2.232 60 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.226 60 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.226 60 G C 0.985 175.521 174.900 -0.607 0.000 0.996 60 G CA 0.363 44.931 45.100 -0.888 0.000 0.626 60 G HN 0.563 nan 8.290 nan 0.000 0.509 61 K N -0.302 119.721 120.400 -0.629 0.000 2.544 61 K HA 0.367 4.685 4.320 -0.004 0.000 0.213 61 K C 0.758 177.291 176.600 -0.110 0.000 1.392 61 K CA 0.629 56.783 56.287 -0.221 0.000 0.980 61 K CB 0.434 32.853 32.500 -0.134 0.000 1.177 61 K HN 0.684 nan 8.250 nan 0.000 0.570 62 Q N 0.092 119.739 119.800 -0.255 0.000 2.707 62 Q HA 0.467 4.805 4.340 -0.004 0.000 0.307 62 Q C -1.409 174.550 176.000 -0.068 0.000 0.934 62 Q CA -1.065 54.742 55.803 0.006 0.000 0.753 62 Q CB 0.946 29.768 28.738 0.140 0.000 1.478 62 Q HN -0.040 nan 8.270 nan 0.000 0.458 63 F N 0.364 120.506 119.950 0.319 0.000 2.421 63 F HA 0.544 5.070 4.527 -0.002 0.000 0.337 63 F C -0.278 175.605 175.800 0.138 0.000 1.105 63 F CA -0.969 57.220 58.000 0.315 0.000 1.049 63 F CB 1.933 41.208 39.000 0.458 0.000 1.139 63 F HN 0.246 nan 8.300 nan 0.000 0.479 64 V N 4.963 125.026 119.914 0.247 0.000 2.439 64 V HA 0.401 4.518 4.120 -0.004 0.000 0.282 64 V C 0.075 176.170 176.094 0.001 0.000 1.039 64 V CA -0.602 61.747 62.300 0.082 0.000 0.913 64 V CB 1.276 33.122 31.823 0.037 0.000 0.983 64 V HN 0.518 nan 8.190 nan 0.000 0.460 65 I N 4.720 125.197 120.570 -0.154 0.000 2.509 65 I HA 0.524 4.692 4.170 -0.004 0.000 0.293 65 I C -0.360 175.636 176.117 -0.202 0.000 1.020 65 I CA -0.773 60.331 61.300 -0.325 0.000 1.088 65 I CB 2.008 39.674 38.000 -0.557 0.000 1.267 65 I HN 0.465 nan 8.210 nan 0.000 0.430 66 K N 3.835 124.140 120.400 -0.158 0.000 2.425 66 K HA 0.451 4.768 4.320 -0.004 0.000 0.259 66 K C -0.816 175.763 176.600 -0.035 0.000 0.978 66 K CA -0.380 55.871 56.287 -0.061 0.000 0.883 66 K CB 2.006 34.487 32.500 -0.031 0.000 1.110 66 K HN 0.482 nan 8.250 nan 0.000 0.436 67 S N 2.182 117.907 115.700 0.042 0.000 2.437 67 S HA 0.492 4.960 4.470 -0.004 0.000 0.305 67 S C -0.494 174.146 174.600 0.067 0.000 1.109 67 S CA -0.414 57.827 58.200 0.069 0.000 1.099 67 S CB 0.606 63.888 63.200 0.138 0.000 1.004 67 S HN 0.633 nan 8.310 nan 0.000 0.475 68 T N 1.316 115.912 114.554 0.071 0.000 2.883 68 T HA 0.958 5.306 4.350 -0.004 0.000 0.296 68 T C 0.176 174.934 174.700 0.097 0.000 1.117 68 T CA -0.147 61.998 62.100 0.076 0.000 1.006 68 T CB 1.423 70.338 68.868 0.078 0.000 1.191 68 T HN 1.134 nan 8.240 nan 0.000 0.508 69 G N 0.366 109.212 108.800 0.076 0.000 2.367 69 G HA2 0.388 4.346 3.960 -0.004 0.000 0.272 69 G HA3 0.388 4.346 3.960 -0.004 0.000 0.272 69 G C -2.021 172.889 174.900 0.017 0.000 1.271 69 G CA -0.724 44.415 45.100 0.065 0.000 0.893 69 G HN 0.825 nan 8.290 nan 0.000 0.485 70 I N 1.920 122.479 120.570 -0.019 0.000 2.354 70 I HA 0.651 4.819 4.170 -0.004 0.000 0.292 70 I C 1.096 177.161 176.117 -0.086 0.000 0.989 70 I CA -0.824 60.448 61.300 -0.046 0.000 1.188 70 I CB 0.465 38.427 38.000 -0.064 0.000 1.342 70 I HN 0.882 nan 8.210 nan 0.000 0.457 71 A N 5.307 128.097 122.820 -0.051 0.000 2.280 71 A HA 0.263 4.580 4.320 -0.004 0.000 0.268 71 A C 0.567 178.107 177.584 -0.074 0.000 1.111 71 A CA 0.086 52.101 52.037 -0.037 0.000 0.814 71 A CB 0.015 19.038 19.000 0.040 0.000 1.093 71 A HN 0.655 nan 8.150 nan 0.000 0.498 72 Y N -0.274 120.032 120.300 0.009 0.000 2.497 72 Y HA -0.133 4.414 4.550 -0.004 0.000 0.292 72 Y C 1.621 177.525 175.900 0.006 0.000 1.137 72 Y CA 1.802 59.906 58.100 0.007 0.000 1.285 72 Y CB 0.032 38.495 38.460 0.005 0.000 0.991 72 Y HN 0.762 nan 8.280 nan 0.000 0.556 73 D N -1.983 118.490 120.400 0.121 0.000 2.328 73 D HA 0.144 4.782 4.640 -0.004 0.000 0.221 73 D C 1.784 178.105 176.300 0.036 0.000 1.072 73 D CA 0.709 54.753 54.000 0.073 0.000 0.850 73 D CB -0.075 40.763 40.800 0.064 0.000 0.922 73 D HN 0.254 nan 8.370 nan 0.000 0.516 74 G N -0.024 108.784 108.800 0.014 0.000 2.176 74 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.253 74 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.253 74 G C 0.025 174.922 174.900 -0.005 0.000 0.979 74 G CA -0.142 44.955 45.100 -0.005 0.000 0.641 74 G HN 0.405 nan 8.290 nan 0.000 0.530 75 N N 0.413 119.116 118.700 0.006 0.000 2.524 75 N HA 0.493 5.231 4.740 -0.004 0.000 0.283 75 N C 0.873 176.386 175.510 0.004 0.000 1.142 75 N CA -0.414 52.640 53.050 0.007 0.000 0.984 75 N CB 0.984 39.481 38.487 0.017 0.000 1.155 75 N HN 0.295 nan 8.380 nan 0.000 0.467 76 L N 1.375 122.601 121.223 0.006 0.000 2.514 76 L HA 0.048 4.386 4.340 -0.004 0.000 0.280 76 L C 0.065 176.947 176.870 0.019 0.000 1.223 76 L CA 0.261 55.107 54.840 0.011 0.000 0.864 76 L CB 0.044 42.111 42.059 0.015 0.000 1.118 76 L HN 0.316 nan 8.230 nan 0.000 0.494 77 L N 4.107 125.344 121.223 0.024 0.000 2.455 77 L HA 0.488 4.826 4.340 -0.004 0.000 0.264 77 L C -0.793 176.100 176.870 0.037 0.000 0.968 77 L CA -0.447 54.411 54.840 0.031 0.000 0.827 77 L CB 1.839 43.916 42.059 0.031 0.000 1.317 77 L HN 0.588 nan 8.230 nan 0.000 0.407 78 K N 4.311 124.735 120.400 0.040 0.000 2.345 78 K HA 0.730 5.047 4.320 -0.004 0.000 0.255 78 K C -1.291 175.343 176.600 0.057 0.000 0.934 78 K CA -0.750 55.565 56.287 0.047 0.000 0.801 78 K CB 1.576 34.100 32.500 0.040 0.000 1.137 78 K HN 0.604 nan 8.250 nan 0.000 0.424 79 R N 3.022 123.572 120.500 0.082 0.000 2.599 79 R HA 0.327 4.664 4.340 -0.004 0.000 0.295 79 R C -0.881 175.523 176.300 0.174 0.000 0.963 79 R CA -1.018 55.166 56.100 0.139 0.000 0.883 79 R CB 1.559 31.938 30.300 0.132 0.000 1.171 79 R HN 0.715 nan 8.270 nan 0.000 0.450 80 N N 0.861 119.635 118.700 0.123 0.000 2.426 80 N HA 0.392 5.130 4.740 -0.004 0.000 0.275 80 N C -0.197 175.209 175.510 -0.174 0.000 1.019 80 N CA 0.032 53.081 53.050 -0.001 0.000 0.941 80 N CB 2.188 40.668 38.487 -0.012 0.000 1.123 80 N HN 0.729 nan 8.380 nan 0.000 0.486 81 G N 0.832 109.369 108.800 -0.437 0.000 2.730 81 G HA2 0.672 4.630 3.960 -0.004 0.000 0.289 81 G HA3 0.672 4.630 3.960 -0.004 0.000 0.289 81 G C -1.008 173.627 174.900 -0.441 0.000 1.341 81 G CA -0.499 44.042 45.100 -0.931 0.000 0.932 81 G HN 0.352 nan 8.290 nan 0.000 0.481 82 K N -0.456 119.731 120.400 -0.355 0.000 2.502 82 K HA 0.572 4.889 4.320 -0.004 0.000 0.257 82 K C -1.451 175.133 176.600 -0.028 0.000 0.938 82 K CA -0.634 55.624 56.287 -0.049 0.000 0.819 82 K CB 2.998 35.602 32.500 0.174 0.000 1.333 82 K HN 0.222 nan 8.250 nan 0.000 0.434 83 L N 3.796 125.118 121.223 0.165 0.000 2.372 83 L HA 0.546 4.883 4.340 -0.004 0.000 0.274 83 L C -1.487 175.565 176.870 0.304 0.000 0.988 83 L CA -0.897 54.034 54.840 0.152 0.000 0.833 83 L CB 0.890 43.135 42.059 0.310 0.000 1.236 83 L HN 0.695 nan 8.230 nan 0.000 0.410 84 Y N 2.363 122.795 120.300 0.220 0.000 2.588 84 Y HA 0.731 5.278 4.550 -0.004 0.000 0.343 84 Y C -2.930 173.097 175.900 0.212 0.000 1.065 84 Y CA -3.590 54.626 58.100 0.193 0.000 1.038 84 Y CB 0.483 39.007 38.460 0.105 0.000 1.297 84 Y HN 0.288 nan 8.280 nan 0.000 0.467 85 P HA -0.010 nan 4.420 nan 0.000 0.268 85 P C -0.224 177.219 177.300 0.238 0.000 1.205 85 P CA -0.069 63.253 63.100 0.369 0.000 0.771 85 P CB 0.547 32.473 31.700 0.377 0.000 0.858 86 N N 4.050 122.772 118.700 0.036 0.000 2.357 86 N HA -0.064 4.673 4.740 -0.004 0.000 0.257 86 N C -1.471 174.058 175.510 0.032 0.000 1.250 86 N CA -0.707 52.340 53.050 -0.005 0.000 0.862 86 N CB 0.314 38.616 38.487 -0.308 0.000 1.066 86 N HN 0.189 nan 8.380 nan 0.000 0.468 87 P HA -0.018 nan 4.420 nan 0.000 0.225 87 P C 0.250 177.375 177.300 -0.292 0.000 1.148 87 P CA 1.044 64.062 63.100 -0.136 0.000 0.779 87 P CB 0.031 31.588 31.700 -0.238 0.000 0.780 88 F N -1.681 118.248 119.950 -0.036 0.000 2.765 88 F HA 0.323 4.848 4.527 -0.004 0.000 0.302 88 F C 1.755 177.503 175.800 -0.086 0.000 1.111 88 F CA 0.566 58.537 58.000 -0.049 0.000 1.359 88 F CB -0.443 38.532 39.000 -0.042 0.000 1.097 88 F HN -0.043 nan 8.300 nan 0.000 0.577 89 G N 0.588 109.385 108.800 -0.004 0.000 2.132 89 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.234 89 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.234 89 G C 0.004 174.779 174.900 -0.208 0.000 0.989 89 G CA -0.368 44.678 45.100 -0.090 0.000 0.676 89 G HN 0.383 nan 8.290 nan 0.000 0.522 90 E N 1.184 121.229 120.200 -0.259 0.000 2.392 90 E HA 0.243 4.590 4.350 -0.004 0.000 0.264 90 E C -1.841 174.313 176.600 -0.744 0.000 1.024 90 E CA -1.094 55.062 56.400 -0.408 0.000 0.903 90 E CB 0.949 30.407 29.700 -0.404 0.000 0.963 90 E HN 0.180 nan 8.360 nan 0.000 0.432 91 P HA -0.013 nan 4.420 nan 0.000 0.225 91 P C -1.097 175.843 177.300 -0.600 0.000 1.768 91 P CA 0.570 63.015 63.100 -1.091 0.000 0.943 91 P CB -0.275 31.109 31.700 -0.527 0.000 1.936 92 H N -0.675 118.050 119.070 -0.575 0.000 2.981 92 H HA 0.438 4.992 4.556 -0.003 0.000 0.327 92 H C -1.243 174.159 175.328 0.123 0.000 1.342 92 H CA -1.178 54.868 56.048 -0.004 0.000 1.123 92 H CB 0.348 30.131 29.762 0.035 0.000 1.851 92 H HN -0.138 nan 8.280 nan 0.000 0.531 93 L N 0.782 122.270 121.223 0.441 0.000 2.416 93 L HA 0.392 4.730 4.340 -0.004 0.000 0.262 93 L C 0.286 177.273 176.870 0.195 0.000 1.093 93 L CA -0.847 54.169 54.840 0.293 0.000 0.801 93 L CB 1.495 43.698 42.059 0.239 0.000 1.191 93 L HN 0.512 nan 8.230 nan 0.000 0.459 94 S N 1.685 117.370 115.700 -0.025 0.000 2.429 94 S HA 0.477 4.944 4.470 -0.004 0.000 0.302 94 S C -0.402 173.995 174.600 -0.337 0.000 1.115 94 S CA -0.405 57.683 58.200 -0.187 0.000 1.095 94 S CB 1.004 63.969 63.200 -0.391 0.000 0.987 94 S HN 0.370 nan 8.310 nan 0.000 0.474 95 I N 3.372 123.850 120.570 -0.155 0.000 2.331 95 I HA 0.344 4.511 4.170 -0.004 0.000 0.292 95 I C -0.903 175.137 176.117 -0.128 0.000 0.998 95 I CA -0.131 61.091 61.300 -0.130 0.000 1.267 95 I CB 0.683 38.678 38.000 -0.009 0.000 1.386 95 I HN 0.443 nan 8.210 nan 0.000 0.476 96 D N 6.236 126.527 120.400 -0.182 0.000 2.787 96 D HA 0.383 5.021 4.640 -0.004 0.000 0.246 96 D C -1.725 174.448 176.300 -0.212 0.000 1.150 96 D CA -0.092 53.845 54.000 -0.106 0.000 0.864 96 D CB 1.381 42.199 40.800 0.030 0.000 1.481 96 D HN 0.258 nan 8.370 nan 0.000 0.509 97 Y N 0.794 121.004 120.300 -0.150 0.000 2.499 97 Y HA 0.182 4.730 4.550 -0.003 0.000 0.347 97 Y C 0.462 176.308 175.900 -0.089 0.000 0.987 97 Y CA -0.973 57.050 58.100 -0.129 0.000 1.044 97 Y CB 1.505 39.855 38.460 -0.183 0.000 1.245 97 Y HN 0.308 nan 8.280 nan 0.000 0.461 98 E N 3.211 123.456 120.200 0.075 0.000 2.502 98 E HA -0.113 4.234 4.350 -0.004 0.000 0.261 98 E C -0.414 176.219 176.600 0.056 0.000 0.974 98 E CA 0.268 56.699 56.400 0.051 0.000 0.936 98 E CB 0.163 29.889 29.700 0.044 0.000 0.926 98 E HN 0.790 nan 8.360 nan 0.000 0.459 99 N N 0.662 119.387 118.700 0.043 0.000 2.741 99 N HA -0.182 4.555 4.740 -0.004 0.000 0.250 99 N C -0.975 174.560 175.510 0.042 0.000 1.115 99 N CA 1.329 54.406 53.050 0.045 0.000 0.724 99 N CB -1.432 37.083 38.487 0.046 0.000 1.090 99 N HN 0.518 nan 8.380 nan 0.000 0.558 100 S N -1.399 114.310 115.700 0.015 0.000 2.880 100 S HA 0.794 5.262 4.470 -0.004 0.000 0.308 100 S C -0.872 173.716 174.600 -0.020 0.000 1.195 100 S CA -0.868 57.301 58.200 -0.052 0.000 0.866 100 S CB 0.871 63.898 63.200 -0.289 0.000 1.254 100 S HN 0.199 nan 8.310 nan 0.000 0.571 101 F N 0.828 120.776 119.950 -0.003 0.000 2.375 101 F HA 0.936 5.461 4.527 -0.004 0.000 0.317 101 F C 0.020 175.826 175.800 0.010 0.000 1.124 101 F CA -0.892 57.101 58.000 -0.012 0.000 1.050 101 F CB 0.276 39.228 39.000 -0.080 0.000 1.314 101 F HN 0.539 nan 8.300 nan 0.000 0.511 102 A N 0.608 123.540 122.820 0.187 0.000 2.355 102 A HA 0.919 5.236 4.320 -0.004 0.000 0.324 102 A C -0.962 176.748 177.584 0.209 0.000 1.117 102 A CA -0.296 51.802 52.037 0.102 0.000 0.785 102 A CB 0.868 19.926 19.000 0.098 0.000 1.254 102 A HN 1.499 nan 8.150 nan 0.000 0.453 103 A N 2.140 125.043 122.820 0.139 0.000 2.515 103 A HA 0.954 5.272 4.320 -0.004 0.000 0.296 103 A C -3.100 174.546 177.584 0.103 0.000 1.094 103 A CA -1.829 50.303 52.037 0.159 0.000 0.718 103 A CB 1.273 20.399 19.000 0.209 0.000 1.307 103 A HN 0.567 nan 8.150 nan 0.000 0.408 104 P HA 0.429 nan 4.420 nan 0.000 0.271 104 P C -1.112 176.205 177.300 0.028 0.000 1.218 104 P CA -0.023 63.102 63.100 0.042 0.000 0.780 104 P CB 0.818 32.370 31.700 -0.247 0.000 0.901 105 L N 3.428 124.694 121.223 0.072 0.000 2.441 105 L HA 0.369 4.706 4.340 -0.004 0.000 0.270 105 L C -1.127 175.807 176.870 0.106 0.000 0.973 105 L CA -0.672 54.216 54.840 0.080 0.000 0.842 105 L CB 1.997 44.089 42.059 0.055 0.000 1.239 105 L HN 0.039 nan 8.230 nan 0.000 0.406 106 V N 6.013 126.001 119.914 0.123 0.000 2.472 106 V HA 0.449 4.567 4.120 -0.004 0.000 0.290 106 V C 0.238 176.390 176.094 0.098 0.000 1.037 106 V CA -0.460 61.925 62.300 0.141 0.000 0.908 106 V CB 1.838 33.768 31.823 0.179 0.000 0.985 106 V HN 0.564 nan 8.190 nan 0.000 0.454 107 I N 5.212 125.785 120.570 0.005 0.000 2.269 107 I HA 0.103 4.271 4.170 -0.004 0.000 0.293 107 I C 0.972 177.053 176.117 -0.060 0.000 1.106 107 I CA -0.226 61.016 61.300 -0.097 0.000 1.248 107 I CB 0.989 38.817 38.000 -0.286 0.000 1.444 107 I HN 0.535 nan 8.210 nan 0.000 0.497 108 L N 4.801 126.000 121.223 -0.040 0.000 2.093 108 L HA 0.065 4.403 4.340 -0.004 0.000 0.208 108 L C 0.829 177.628 176.870 -0.119 0.000 1.085 108 L CA 1.737 56.516 54.840 -0.102 0.000 0.755 108 L CB -0.311 41.606 42.059 -0.237 0.000 0.904 108 L HN 0.655 nan 8.230 nan 0.000 0.435 109 E N -2.206 117.922 120.200 -0.120 0.000 2.378 109 E HA 0.367 4.715 4.350 -0.004 0.000 0.283 109 E C -1.348 175.120 176.600 -0.220 0.000 0.979 109 E CA -0.282 56.056 56.400 -0.104 0.000 0.795 109 E CB 1.449 31.154 29.700 0.009 0.000 1.221 109 E HN -0.130 nan 8.360 nan 0.000 0.428 110 T N 1.244 115.560 114.554 -0.396 0.000 2.885 110 T HA 0.225 4.573 4.350 -0.004 0.000 0.322 110 T C -1.238 173.020 174.700 -0.737 0.000 1.387 110 T CA -0.279 61.376 62.100 -0.742 0.000 1.041 110 T CB 1.159 69.593 68.868 -0.723 0.000 1.287 110 T HN 0.585 nan 8.240 nan 0.000 0.491 111 D N 1.524 121.425 120.400 -0.830 0.000 2.395 111 D HA 0.132 4.769 4.640 -0.004 0.000 0.213 111 D C 0.832 177.092 176.300 -0.067 0.000 1.110 111 D CA -0.066 53.745 54.000 -0.314 0.000 0.835 111 D CB -0.391 40.327 40.800 -0.137 0.000 0.965 111 D HN 0.730 nan 8.370 nan 0.000 0.505 112 Y N -0.123 120.162 120.300 -0.024 0.000 3.049 112 Y HA -0.383 4.165 4.550 -0.003 0.000 0.478 112 Y C 1.926 177.800 175.900 -0.043 0.000 1.177 112 Y CA 1.794 59.950 58.100 0.094 0.000 2.663 112 Y CB -1.676 36.804 38.460 0.034 0.000 0.854 112 Y HN 0.149 nan 8.280 nan 0.000 0.525 113 S N -0.726 114.987 115.700 0.023 0.000 2.511 113 S HA 0.146 4.613 4.470 -0.004 0.000 0.214 113 S C 0.952 175.461 174.600 -0.153 0.000 0.997 113 S CA 0.784 58.930 58.200 -0.090 0.000 0.908 113 S CB 0.114 63.292 63.200 -0.037 0.000 0.803 113 S HN 0.638 nan 8.310 nan 0.000 0.504 114 N N -0.399 118.215 118.700 -0.142 0.000 2.509 114 N HA 0.244 4.982 4.740 -0.004 0.000 0.254 114 N C -0.362 175.175 175.510 0.046 0.000 1.064 114 N CA -0.081 52.842 53.050 -0.212 0.000 0.865 114 N CB 0.673 38.751 38.487 -0.681 0.000 1.659 114 N HN 0.507 nan 8.380 nan 0.000 0.495 115 Y N -0.971 119.350 120.300 0.035 0.000 2.597 115 Y HA 0.882 5.430 4.550 -0.003 0.000 0.340 115 Y C -1.918 174.055 175.900 0.121 0.000 1.097 115 Y CA -1.824 56.369 58.100 0.154 0.000 1.037 115 Y CB 1.243 39.694 38.460 -0.016 0.000 1.305 115 Y HN -0.060 nan 8.280 nan 0.000 0.463 116 A N 0.903 123.742 122.820 0.031 0.000 2.488 116 A HA 0.714 5.031 4.320 -0.004 0.000 0.298 116 A C -1.764 175.896 177.584 0.126 0.000 1.044 116 A CA -0.726 51.181 52.037 -0.216 0.000 0.693 116 A CB 0.878 19.456 19.000 -0.703 0.000 1.272 116 A HN 1.017 nan 8.150 nan 0.000 0.402 117 c N 2.669 121.346 118.600 0.129 0.000 2.281 117 c HA 0.703 5.270 4.570 -0.004 0.000 0.323 117 c C -0.048 174.204 174.090 0.270 0.000 1.270 117 c CA -0.631 55.863 56.329 0.274 0.000 1.559 117 c CB -0.965 41.581 42.510 0.059 0.000 2.239 117 c HN 0.691 nan 8.230 nan 0.000 0.488 118 L N 3.139 124.696 121.223 0.557 0.000 2.346 118 L HA 0.631 4.969 4.340 -0.004 0.000 0.274 118 L C -0.858 176.490 176.870 0.796 0.000 1.007 118 L CA -0.647 54.495 54.840 0.503 0.000 0.818 118 L CB 1.444 43.717 42.059 0.357 0.000 1.284 118 L HN 0.576 nan 8.230 nan 0.000 0.424 119 Y N 1.230 121.789 120.300 0.432 0.000 2.433 119 Y HA 0.545 5.092 4.550 -0.005 0.000 0.337 119 Y C -0.720 175.357 175.900 0.295 0.000 1.026 119 Y CA -0.613 57.735 58.100 0.414 0.000 1.037 119 Y CB 2.354 41.014 38.460 0.333 0.000 1.245 119 Y HN 0.524 nan 8.280 nan 0.000 0.443 120 S N 4.886 120.450 115.700 -0.227 0.000 2.538 120 S HA 0.795 5.263 4.470 -0.004 0.000 0.288 120 S C -1.622 172.694 174.600 -0.472 0.000 1.108 120 S CA -0.373 57.707 58.200 -0.200 0.000 0.971 120 S CB 0.817 64.123 63.200 0.177 0.000 1.041 120 S HN 0.845 nan 8.310 nan 0.000 0.483 121 c N 4.976 123.373 118.600 -0.339 0.000 2.888 121 c HA 0.863 5.431 4.570 -0.004 0.000 0.308 121 c C -2.086 171.924 174.090 -0.133 0.000 1.213 121 c CA -0.590 55.587 56.329 -0.254 0.000 1.461 121 c CB 0.481 42.850 42.510 -0.236 0.000 1.934 121 c HN 0.837 nan 8.230 nan 0.000 0.474 122 I N 3.658 124.146 120.570 -0.137 0.000 2.569 122 I HA 0.413 4.581 4.170 -0.004 0.000 0.290 122 I C -0.691 175.238 176.117 -0.313 0.000 1.088 122 I CA -0.158 61.031 61.300 -0.186 0.000 1.047 122 I CB 1.632 39.532 38.000 -0.165 0.000 1.237 122 I HN 0.463 nan 8.210 nan 0.000 0.421 123 D N 4.751 125.008 120.400 -0.238 0.000 2.225 123 D HA 0.301 4.939 4.640 -0.004 0.000 0.248 123 D C -0.627 175.521 176.300 -0.254 0.000 1.096 123 D CA 0.061 53.926 54.000 -0.226 0.000 0.863 123 D CB 1.184 41.917 40.800 -0.112 0.000 1.156 123 D HN 0.386 nan 8.370 nan 0.000 0.450 124 Y N 0.897 121.140 120.300 -0.096 0.000 2.408 124 Y HA 0.024 4.572 4.550 -0.004 0.000 0.324 124 Y C 1.855 177.685 175.900 -0.116 0.000 1.302 124 Y CA -0.895 57.115 58.100 -0.151 0.000 1.384 124 Y CB 0.609 38.775 38.460 -0.491 0.000 1.367 124 Y HN 0.310 nan 8.280 nan 0.000 0.525 125 N N 0.288 119.114 118.700 0.210 0.000 2.398 125 N HA -0.073 4.664 4.740 -0.004 0.000 0.188 125 N C -0.264 175.385 175.510 0.232 0.000 1.122 125 N CA 0.308 53.468 53.050 0.183 0.000 0.866 125 N CB -0.618 37.986 38.487 0.194 0.000 0.970 125 N HN 0.592 nan 8.380 nan 0.000 0.462 126 F N -2.790 117.267 119.950 0.178 0.000 2.855 126 F HA 0.691 5.216 4.527 -0.004 0.000 0.317 126 F C 1.033 176.999 175.800 0.277 0.000 1.169 126 F CA -0.794 57.308 58.000 0.170 0.000 1.299 126 F CB 0.257 39.316 39.000 0.097 0.000 0.962 126 F HN 0.001 nan 8.300 nan 0.000 0.506 127 G N -0.024 108.805 108.800 0.048 0.000 2.136 127 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.242 127 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.242 127 G C -0.500 174.346 174.900 -0.091 0.000 0.989 127 G CA 0.225 45.337 45.100 0.021 0.000 0.682 127 G HN 0.563 nan 8.290 nan 0.000 0.522 128 Y N -0.696 119.443 120.300 -0.268 0.000 2.634 128 Y HA 0.721 5.268 4.550 -0.004 0.000 0.340 128 Y C 0.542 176.389 175.900 -0.089 0.000 1.058 128 Y CA -0.658 57.339 58.100 -0.172 0.000 1.081 128 Y CB 1.773 40.108 38.460 -0.208 0.000 1.295 128 Y HN 0.466 nan 8.280 nan 0.000 0.487 129 H N -1.994 117.097 119.070 0.036 0.000 2.894 129 H HA 0.816 5.369 4.556 -0.004 0.000 0.368 129 H C -1.411 173.868 175.328 -0.082 0.000 1.181 129 H CA -1.292 54.651 56.048 -0.174 0.000 1.146 129 H CB 1.712 31.380 29.762 -0.156 0.000 1.839 129 H HN 0.428 nan 8.280 nan 0.000 0.557 130 S N 0.939 116.521 115.700 -0.197 0.000 2.482 130 S HA 0.523 4.990 4.470 -0.004 0.000 0.303 130 S C -1.186 173.228 174.600 -0.310 0.000 1.091 130 S CA -0.915 57.201 58.200 -0.140 0.000 1.057 130 S CB 1.417 64.704 63.200 0.145 0.000 1.031 130 S HN 0.851 nan 8.310 nan 0.000 0.485 131 D N 0.050 120.128 120.400 -0.536 0.000 2.547 131 D HA 0.659 5.296 4.640 -0.004 0.000 0.231 131 D C -1.344 174.341 176.300 -1.025 0.000 1.099 131 D CA -0.767 52.884 54.000 -0.582 0.000 0.901 131 D CB 0.568 41.282 40.800 -0.142 0.000 1.478 131 D HN 0.469 nan 8.370 nan 0.000 0.471 132 F N 0.033 119.882 119.950 -0.167 0.000 2.562 132 F HA 0.547 5.071 4.527 -0.005 0.000 0.319 132 F C -0.238 175.408 175.800 -0.258 0.000 1.154 132 F CA -0.669 57.182 58.000 -0.247 0.000 0.931 132 F CB 2.501 41.422 39.000 -0.132 0.000 1.198 132 F HN 0.170 nan 8.300 nan 0.000 0.444 133 S N 2.823 118.323 115.700 -0.334 0.000 2.566 133 S HA 0.840 5.307 4.470 -0.004 0.000 0.298 133 S C -1.297 173.118 174.600 -0.309 0.000 1.083 133 S CA -0.756 57.370 58.200 -0.123 0.000 0.978 133 S CB 1.641 64.568 63.200 -0.455 0.000 1.073 133 S HN 0.395 nan 8.310 nan 0.000 0.491 134 F N 0.766 121.014 119.950 0.497 0.000 2.591 134 F HA 0.580 5.104 4.527 -0.004 0.000 0.309 134 F C -0.597 175.551 175.800 0.579 0.000 1.098 134 F CA -0.855 57.472 58.000 0.545 0.000 0.937 134 F CB 1.226 40.596 39.000 0.617 0.000 1.250 134 F HN 0.294 nan 8.300 nan 0.000 0.447 135 I N 2.827 123.728 120.570 0.552 0.000 2.389 135 I HA 0.390 4.558 4.170 -0.004 0.000 0.288 135 I C -1.178 175.070 176.117 0.218 0.000 0.999 135 I CA -0.437 61.099 61.300 0.393 0.000 1.129 135 I CB 1.357 39.497 38.000 0.233 0.000 1.288 135 I HN 0.418 nan 8.210 nan 0.000 0.444 136 F N 3.741 123.852 119.950 0.267 0.000 2.492 136 F HA 0.545 5.069 4.527 -0.003 0.000 0.327 136 F C 0.464 176.488 175.800 0.372 0.000 1.079 136 F CA -0.289 57.867 58.000 0.260 0.000 0.967 136 F CB 2.205 41.187 39.000 -0.029 0.000 1.169 136 F HN 0.420 nan 8.300 nan 0.000 0.472 137 S N 2.127 118.193 115.700 0.610 0.000 2.568 137 S HA 0.540 5.008 4.470 -0.004 0.000 0.293 137 S C 0.272 175.163 174.600 0.484 0.000 1.089 137 S CA -1.059 57.426 58.200 0.475 0.000 0.945 137 S CB 2.253 65.604 63.200 0.252 0.000 1.077 137 S HN 0.549 nan 8.310 nan 0.000 0.485 138 R N 0.975 121.569 120.500 0.156 0.000 2.323 138 R HA 0.201 4.539 4.340 -0.004 0.000 0.198 138 R C 0.601 176.967 176.300 0.110 0.000 0.988 138 R CA 0.415 56.475 56.100 -0.067 0.000 1.041 138 R CB -0.806 29.316 30.300 -0.296 0.000 0.926 138 R HN 0.894 nan 8.270 nan 0.000 0.476 139 S N -2.741 113.015 115.700 0.094 0.000 2.697 139 S HA 0.614 5.081 4.470 -0.004 0.000 0.289 139 S C 0.832 175.239 174.600 -0.322 0.000 1.149 139 S CA -0.328 57.786 58.200 -0.144 0.000 0.850 139 S CB 1.852 64.998 63.200 -0.090 0.000 1.151 139 S HN -0.044 nan 8.310 nan 0.000 0.491 140 A N 1.051 123.565 122.820 -0.511 0.000 1.933 140 A HA 0.080 4.397 4.320 -0.004 0.000 0.218 140 A C 0.939 178.530 177.584 0.011 0.000 1.175 140 A CA 0.898 52.737 52.037 -0.330 0.000 0.628 140 A CB -0.889 18.003 19.000 -0.180 0.000 0.814 140 A HN 0.759 nan 8.150 nan 0.000 0.444 141 N N -1.017 117.698 118.700 0.025 0.000 2.482 141 N HA 0.541 5.278 4.740 -0.004 0.000 0.279 141 N C -1.419 174.126 175.510 0.059 0.000 1.182 141 N CA -0.274 52.846 53.050 0.117 0.000 0.969 141 N CB 1.776 40.306 38.487 0.072 0.000 1.201 141 N HN 0.195 nan 8.380 nan 0.000 0.523 142 L N 0.914 122.114 121.223 -0.038 0.000 2.476 142 L HA 0.502 4.840 4.340 -0.004 0.000 0.269 142 L C -0.645 176.121 176.870 -0.173 0.000 0.965 142 L CA -0.553 54.152 54.840 -0.224 0.000 0.845 142 L CB 1.334 42.975 42.059 -0.697 0.000 1.259 142 L HN 0.638 nan 8.230 nan 0.000 0.403 143 A N 2.776 125.608 122.820 0.018 0.000 2.445 143 A HA 0.221 4.538 4.320 -0.004 0.000 0.242 143 A C 1.023 178.528 177.584 -0.132 0.000 1.075 143 A CA 0.532 52.549 52.037 -0.033 0.000 0.777 143 A CB 0.083 19.066 19.000 -0.029 0.000 1.013 143 A HN 0.958 nan 8.150 nan 0.000 0.493 144 D N 0.601 120.924 120.400 -0.128 0.000 2.158 144 D HA -0.229 4.409 4.640 -0.004 0.000 0.197 144 D C 1.577 177.752 176.300 -0.208 0.000 0.995 144 D CA 2.214 56.135 54.000 -0.132 0.000 0.846 144 D CB 0.015 40.765 40.800 -0.082 0.000 0.941 144 D HN 0.618 nan 8.370 nan 0.000 0.456 145 Q N -1.156 118.452 119.800 -0.319 0.000 2.152 145 Q HA -0.206 4.131 4.340 -0.004 0.000 0.206 145 Q C 1.991 177.714 176.000 -0.462 0.000 0.985 145 Q CA 1.447 56.999 55.803 -0.419 0.000 0.863 145 Q CB -0.257 28.127 28.738 -0.589 0.000 0.904 145 Q HN 0.630 nan 8.270 nan 0.000 0.422 146 Y N -0.967 119.176 120.300 -0.262 0.000 2.301 146 Y HA -0.104 4.444 4.550 -0.004 0.000 0.295 146 Y C 2.483 178.106 175.900 -0.462 0.000 1.119 146 Y CA 0.153 57.971 58.100 -0.469 0.000 1.162 146 Y CB -0.136 38.092 38.460 -0.386 0.000 1.046 146 Y HN -0.171 nan 8.280 nan 0.000 0.538 147 V N 1.025 120.818 119.914 -0.202 0.000 2.317 147 V HA -0.376 3.742 4.120 -0.004 0.000 0.251 147 V C 2.034 178.047 176.094 -0.136 0.000 1.065 147 V CA 2.065 64.253 62.300 -0.186 0.000 1.049 147 V CB -0.580 31.151 31.823 -0.153 0.000 0.651 147 V HN 0.405 nan 8.190 nan 0.000 0.450 148 K N -0.234 120.083 120.400 -0.137 0.000 2.148 148 K HA -0.164 4.154 4.320 -0.004 0.000 0.204 148 K C 2.221 178.762 176.600 -0.099 0.000 1.050 148 K CA 1.155 57.384 56.287 -0.096 0.000 0.942 148 K CB -0.204 32.239 32.500 -0.095 0.000 0.724 148 K HN 0.479 nan 8.250 nan 0.000 0.446 149 K N 0.467 120.765 120.400 -0.171 0.000 2.026 149 K HA -0.136 4.182 4.320 -0.004 0.000 0.208 149 K C 2.306 178.854 176.600 -0.086 0.000 1.048 149 K CA 1.557 57.751 56.287 -0.155 0.000 0.929 149 K CB -0.247 32.068 32.500 -0.307 0.000 0.713 149 K HN 0.154 nan 8.250 nan 0.000 0.439 150 c N 1.108 119.658 118.600 -0.084 0.000 2.425 150 c HA -0.079 4.488 4.570 -0.004 0.000 0.277 150 c C 2.603 176.790 174.090 0.161 0.000 1.280 150 c CA 0.524 56.885 56.329 0.054 0.000 1.744 150 c CB -0.639 41.967 42.510 0.160 0.000 1.989 150 c HN 0.559 nan 8.230 nan 0.000 0.491 151 E N 0.989 121.246 120.200 0.094 0.000 2.085 151 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 151 E C 2.196 178.874 176.600 0.129 0.000 0.994 151 E CA 1.471 57.955 56.400 0.140 0.000 0.801 151 E CB -0.148 29.587 29.700 0.057 0.000 0.743 151 E HN 0.619 nan 8.360 nan 0.000 0.453 152 A N 1.019 123.867 122.820 0.048 0.000 1.930 152 A HA -0.053 4.265 4.320 -0.004 0.000 0.217 152 A C 2.354 179.943 177.584 0.008 0.000 1.175 152 A CA 1.669 53.721 52.037 0.025 0.000 0.627 152 A CB -0.615 18.383 19.000 -0.002 0.000 0.815 152 A HN 0.405 nan 8.150 nan 0.000 0.443 153 A N -1.185 121.608 122.820 -0.044 0.000 1.930 153 A HA 0.045 4.362 4.320 -0.004 0.000 0.217 153 A C 1.982 179.452 177.584 -0.190 0.000 1.175 153 A CA 1.349 53.290 52.037 -0.160 0.000 0.627 153 A CB -0.687 18.150 19.000 -0.272 0.000 0.815 153 A HN 0.488 nan 8.150 nan 0.000 0.443 154 F N 0.024 119.994 119.950 0.033 0.000 2.163 154 F HA -0.054 4.470 4.527 -0.004 0.000 0.297 154 F C 2.339 178.147 175.800 0.012 0.000 1.094 154 F CA 1.428 59.448 58.000 0.033 0.000 1.290 154 F CB -0.099 39.012 39.000 0.185 0.000 1.017 154 F HN 0.061 nan 8.300 nan 0.000 0.483 155 K N 0.174 120.695 120.400 0.202 0.000 2.113 155 K HA -0.263 4.055 4.320 -0.004 0.000 0.208 155 K C 1.690 178.320 176.600 0.050 0.000 1.047 155 K CA 1.723 58.076 56.287 0.109 0.000 0.928 155 K CB -0.461 32.090 32.500 0.086 0.000 0.716 155 K HN 0.161 nan 8.250 nan 0.000 0.446 156 N N 1.530 120.241 118.700 0.018 0.000 2.289 156 N HA -0.133 4.604 4.740 -0.004 0.000 0.184 156 N C 1.176 176.666 175.510 -0.033 0.000 1.016 156 N CA 0.887 53.927 53.050 -0.016 0.000 0.872 156 N CB 0.025 38.489 38.487 -0.038 0.000 0.973 156 N HN 0.282 nan 8.380 nan 0.000 0.433 157 I N -4.367 116.175 120.570 -0.047 0.000 3.805 157 I HA 0.369 4.537 4.170 -0.004 0.000 0.337 157 I C -0.384 175.714 176.117 -0.031 0.000 1.539 157 I CA -0.384 60.870 61.300 -0.076 0.000 1.176 157 I CB -0.226 37.661 38.000 -0.189 0.000 1.248 157 I HN -0.118 nan 8.210 nan 0.000 0.437 158 N N 0.714 119.421 118.700 0.011 0.000 2.714 158 N HA -0.132 4.605 4.740 -0.004 0.000 0.250 158 N C -0.108 175.441 175.510 0.064 0.000 1.117 158 N CA 0.644 53.715 53.050 0.035 0.000 0.719 158 N CB -1.265 37.235 38.487 0.021 0.000 1.081 158 N HN 0.365 nan 8.380 nan 0.000 0.557 159 V N 1.090 121.057 119.914 0.088 0.000 2.530 159 V HA 0.068 4.185 4.120 -0.004 0.000 0.282 159 V C 0.752 176.898 176.094 0.088 0.000 1.048 159 V CA -0.536 61.825 62.300 0.102 0.000 0.997 159 V CB 1.614 33.527 31.823 0.149 0.000 0.987 159 V HN 0.098 nan 8.190 nan 0.000 0.477 160 D N 3.792 124.217 120.400 0.042 0.000 2.344 160 D HA 0.032 4.669 4.640 -0.004 0.000 0.253 160 D C 1.450 177.776 176.300 0.043 0.000 1.255 160 D CA 0.230 54.254 54.000 0.039 0.000 0.894 160 D CB 1.293 42.101 40.800 0.013 0.000 1.067 160 D HN 0.734 nan 8.370 nan 0.000 0.492 161 T N -0.475 114.154 114.554 0.126 0.000 3.113 161 T HA -0.157 4.191 4.350 -0.004 0.000 0.263 161 T C 1.673 176.503 174.700 0.217 0.000 1.143 161 T CA 1.080 63.333 62.100 0.255 0.000 1.090 161 T CB -0.545 68.496 68.868 0.288 0.000 0.922 161 T HN 0.416 nan 8.240 nan 0.000 0.521 162 T N -0.405 114.212 114.554 0.104 0.000 3.098 162 T HA 0.071 4.419 4.350 -0.004 0.000 0.266 162 T C 1.852 176.575 174.700 0.039 0.000 1.145 162 T CA 0.198 62.344 62.100 0.077 0.000 1.092 162 T CB -0.421 68.474 68.868 0.045 0.000 0.908 162 T HN 0.414 nan 8.240 nan 0.000 0.526 163 R N -0.609 119.874 120.500 -0.028 0.000 2.236 163 R HA 0.251 4.589 4.340 -0.004 0.000 0.208 163 R C -0.152 176.039 176.300 -0.181 0.000 1.036 163 R CA 0.048 56.072 56.100 -0.126 0.000 1.001 163 R CB -0.173 29.993 30.300 -0.223 0.000 0.896 163 R HN 0.379 nan 8.270 nan 0.000 0.464 164 F N 0.616 120.529 119.950 -0.063 0.000 2.529 164 F HA 0.052 4.577 4.527 -0.005 0.000 0.365 164 F C 0.438 176.209 175.800 -0.049 0.000 1.102 164 F CA -0.116 57.842 58.000 -0.069 0.000 1.271 164 F CB 0.704 39.672 39.000 -0.053 0.000 1.120 164 F HN -0.311 nan 8.300 nan 0.000 0.579 165 V N 2.903 122.899 119.914 0.137 0.000 2.604 165 V HA 0.350 4.468 4.120 -0.004 0.000 0.305 165 V C -0.194 175.900 176.094 -0.001 0.000 1.043 165 V CA -1.592 60.739 62.300 0.051 0.000 0.888 165 V CB 1.557 33.393 31.823 0.022 0.000 0.995 165 V HN 0.589 nan 8.190 nan 0.000 0.429 166 K N 1.738 122.084 120.400 -0.089 0.000 2.326 166 K HA 0.388 4.706 4.320 -0.004 0.000 0.275 166 K C -0.084 176.414 176.600 -0.170 0.000 1.018 166 K CA -0.118 56.023 56.287 -0.244 0.000 0.962 166 K CB 0.707 33.030 32.500 -0.295 0.000 0.953 166 K HN 0.864 nan 8.250 nan 0.000 0.475 167 T N 2.479 116.915 114.554 -0.198 0.000 2.837 167 T HA 0.158 4.505 4.350 -0.004 0.000 0.285 167 T C -0.429 174.219 174.700 -0.087 0.000 0.984 167 T CA -0.737 61.304 62.100 -0.099 0.000 1.049 167 T CB 1.261 70.100 68.868 -0.048 0.000 0.947 167 T HN 0.272 nan 8.240 nan 0.000 0.472 168 V N 5.194 125.077 119.914 -0.051 0.000 2.493 168 V HA 0.131 4.248 4.120 -0.004 0.000 0.292 168 V C 0.236 176.339 176.094 0.015 0.000 1.016 168 V CA 0.449 62.729 62.300 -0.033 0.000 1.097 168 V CB 0.106 31.904 31.823 -0.042 0.000 0.947 168 V HN 0.751 nan 8.190 nan 0.000 0.479 169 Q N 2.605 122.427 119.800 0.036 0.000 2.565 169 Q HA 0.769 5.106 4.340 -0.004 0.000 0.294 169 Q C 0.188 176.233 176.000 0.074 0.000 1.005 169 Q CA 0.121 55.995 55.803 0.120 0.000 0.771 169 Q CB 2.470 31.307 28.738 0.165 0.000 1.486 169 Q HN 1.001 nan 8.270 nan 0.000 0.422 170 G N 0.426 109.306 108.800 0.133 0.000 2.384 170 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.204 170 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.204 170 G C 0.445 175.350 174.900 0.009 0.000 1.237 170 G CA 0.263 45.414 45.100 0.085 0.000 1.060 170 G HN 0.837 nan 8.290 nan 0.000 0.514 171 S N -0.522 115.180 115.700 0.004 0.000 2.474 171 S HA 0.012 4.480 4.470 -0.004 0.000 0.235 171 S C 2.316 176.876 174.600 -0.065 0.000 0.997 171 S CA 2.180 60.373 58.200 -0.012 0.000 0.949 171 S CB -0.348 62.853 63.200 0.003 0.000 0.766 171 S HN 2.169 nan 8.310 nan 0.000 0.517 172 S N -0.415 115.234 115.700 -0.086 0.000 2.562 172 S HA 0.207 4.675 4.470 -0.004 0.000 0.221 172 S C 0.640 175.138 174.600 -0.169 0.000 0.975 172 S CA -0.370 57.771 58.200 -0.098 0.000 0.918 172 S CB -1.023 62.134 63.200 -0.072 0.000 0.772 172 S HN 0.544 nan 8.310 nan 0.000 0.531 173 c N 4.526 122.940 118.600 -0.310 0.000 2.435 173 c HA 0.507 5.074 4.570 -0.004 0.000 0.375 173 c C -1.823 171.971 174.090 -0.493 0.000 1.281 173 c CA -1.493 54.527 56.329 -0.515 0.000 1.963 173 c CB 0.737 42.621 42.510 -1.043 0.000 2.490 173 c HN 0.419 nan 8.230 nan 0.000 0.557 174 P HA 0.120 nan 4.420 nan 0.000 0.214 174 P C 0.186 177.472 177.300 -0.023 0.000 1.826 174 P CA 0.159 63.187 63.100 -0.120 0.000 0.977 174 P CB -0.357 31.307 31.700 -0.060 0.000 1.930 175 Y N 0.229 120.569 120.300 0.067 0.000 2.207 175 Y HA -0.219 4.329 4.550 -0.004 0.000 0.287 175 Y C 2.079 178.020 175.900 0.070 0.000 1.156 175 Y CA 0.869 59.025 58.100 0.094 0.000 1.182 175 Y CB -0.519 38.026 38.460 0.143 0.000 0.979 175 Y HN 0.138 nan 8.280 nan 0.000 0.521 176 D N -0.771 119.751 120.400 0.204 0.000 2.178 176 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 176 D C 2.026 178.380 176.300 0.090 0.000 0.980 176 D CA 1.499 55.575 54.000 0.126 0.000 0.842 176 D CB -0.335 40.521 40.800 0.094 0.000 0.948 176 D HN 0.286 nan 8.370 nan 0.000 0.472 177 T N 0.504 115.104 114.554 0.076 0.000 2.770 177 T HA -0.107 4.240 4.350 -0.004 0.000 0.263 177 T C 1.945 176.683 174.700 0.063 0.000 1.039 177 T CA 0.830 62.962 62.100 0.053 0.000 1.142 177 T CB -0.129 68.759 68.868 0.033 0.000 0.868 177 T HN 0.201 nan 8.240 nan 0.000 0.435 178 Q N 1.046 120.898 119.800 0.087 0.000 2.112 178 Q HA -0.164 4.173 4.340 -0.004 0.000 0.206 178 Q C 2.248 178.298 176.000 0.083 0.000 0.987 178 Q CA 1.382 57.242 55.803 0.095 0.000 0.858 178 Q CB -0.248 28.583 28.738 0.154 0.000 0.905 178 Q HN 0.592 nan 8.270 nan 0.000 0.420 179 K N -0.463 119.992 120.400 0.092 0.000 2.555 179 K HA -0.014 4.304 4.320 -0.004 0.000 0.193 179 K C 0.923 177.550 176.600 0.045 0.000 1.032 179 K CA 1.213 57.538 56.287 0.063 0.000 1.004 179 K CB 0.230 32.769 32.500 0.064 0.000 0.804 179 K HN -0.073 nan 8.250 nan 0.000 0.496 180 T N 0.589 115.169 114.554 0.044 0.000 3.054 180 T HA 0.207 4.555 4.350 -0.004 0.000 0.255 180 T C -0.488 174.229 174.700 0.029 0.000 1.035 180 T CA 0.015 62.135 62.100 0.033 0.000 0.941 180 T CB 0.209 69.097 68.868 0.033 0.000 1.026 180 T HN 0.140 nan 8.240 nan 0.000 0.533 181 V N 0.000 119.934 119.914 0.033 0.000 2.409 181 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 181 V CA 0.000 62.318 62.300 0.030 0.000 1.235 181 V CB 0.000 31.837 31.823 0.023 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556