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 1s2p_1_A 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 ScPYDTQKTL 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 0.000 176.531 176.600 -0.115 0.000 0.988 2 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 2 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 3 I N 2.591 123.069 120.570 -0.153 0.000 2.087 3 I HA -0.125 4.046 4.170 0.002 0.000 0.240 3 I C -1.192 174.811 176.117 -0.190 0.000 1.054 3 I CA 0.958 62.171 61.300 -0.145 0.000 1.311 3 I CB -1.110 36.814 38.000 -0.127 0.000 1.024 3 I HN 0.221 nan 8.210 nan 0.000 0.402 4 P HA 0.003 nan 4.420 nan 0.000 0.268 4 P C -0.049 177.001 177.300 -0.416 0.000 1.205 4 P CA 0.034 62.860 63.100 -0.457 0.000 0.771 4 P CB 0.170 31.308 31.700 -0.936 0.000 0.858 5 N N 1.640 120.187 118.700 -0.255 0.000 2.573 5 N HA -0.158 4.583 4.740 0.002 0.000 0.187 5 N C 0.670 176.128 175.510 -0.086 0.000 1.107 5 N CA 0.870 53.847 53.050 -0.122 0.000 0.918 5 N CB -1.057 37.407 38.487 -0.038 0.000 0.966 5 N HN 0.518 nan 8.380 nan 0.000 0.448 6 F N -2.135 117.772 119.950 -0.072 0.000 2.664 6 F HA 0.516 5.044 4.527 0.001 0.000 0.303 6 F C -0.270 175.465 175.800 -0.108 0.000 1.092 6 F CA -1.027 56.884 58.000 -0.149 0.000 1.305 6 F CB -0.178 38.720 39.000 -0.169 0.000 1.054 6 F HN -0.202 nan 8.300 nan 0.000 0.565 7 V N 2.879 122.674 119.914 -0.197 0.000 2.328 7 V HA 0.468 4.589 4.120 0.002 0.000 0.278 7 V C -0.279 175.844 176.094 0.049 0.000 1.021 7 V CA -0.835 61.472 62.300 0.011 0.000 0.838 7 V CB 1.230 33.020 31.823 -0.054 0.000 0.999 7 V HN 0.076 nan 8.190 nan 0.000 0.447 8 V N 7.224 127.087 119.914 -0.083 0.000 2.604 8 V HA 0.471 4.592 4.120 0.002 0.000 0.305 8 V C -2.453 173.365 176.094 -0.460 0.000 1.043 8 V CA -2.412 59.717 62.300 -0.285 0.000 0.888 8 V CB 2.346 33.847 31.823 -0.537 0.000 0.995 8 V HN 0.620 nan 8.190 nan 0.000 0.429 9 P HA 0.367 nan 4.420 nan 0.000 0.267 9 P C 0.373 177.506 177.300 -0.279 0.000 1.200 9 P CA 1.326 63.873 63.100 -0.922 0.000 0.772 9 P CB 0.422 31.756 31.700 -0.610 0.000 0.855 10 G N 0.480 109.171 108.800 -0.180 0.000 2.712 10 G HA2 -0.084 3.877 3.960 0.002 0.000 0.683 10 G HA3 -0.084 3.877 3.960 0.002 0.000 0.683 10 G C -0.874 174.115 174.900 0.149 0.000 1.320 10 G CA -0.733 44.378 45.100 0.019 0.000 0.847 10 G HN 0.684 nan 8.290 nan 0.000 0.553 11 K N -0.683 119.725 120.400 0.013 0.000 2.295 11 K HA 0.521 4.842 4.320 0.002 0.000 0.270 11 K C 0.940 177.375 176.600 -0.276 0.000 1.011 11 K CA -0.006 56.244 56.287 -0.062 0.000 0.953 11 K CB 0.302 32.767 32.500 -0.059 0.000 0.956 11 K HN 0.861 nan 8.250 nan 0.000 0.477 12 c N 3.528 121.934 118.600 -0.323 0.000 2.550 12 c HA 0.168 4.739 4.570 0.002 0.000 0.406 12 c C 0.706 174.650 174.090 -0.243 0.000 1.366 12 c CA -0.214 55.867 56.329 -0.413 0.000 1.712 12 c CB -1.175 41.225 42.510 -0.182 0.000 2.613 12 c HN 0.805 nan 8.230 nan 0.000 0.608 13 A N 3.925 126.625 122.820 -0.200 0.000 2.466 13 A HA 0.375 4.696 4.320 0.002 0.000 0.238 13 A C 0.571 178.119 177.584 -0.059 0.000 1.074 13 A CA 0.181 52.153 52.037 -0.109 0.000 0.774 13 A CB 0.241 19.179 19.000 -0.103 0.000 1.015 13 A HN 0.947 nan 8.150 nan 0.000 0.498 14 S N -0.095 115.570 115.700 -0.057 0.000 2.505 14 S HA 0.305 4.776 4.470 0.002 0.000 0.276 14 S C 0.670 175.241 174.600 -0.049 0.000 1.274 14 S CA 0.062 58.239 58.200 -0.039 0.000 1.053 14 S CB 0.228 63.407 63.200 -0.035 0.000 0.919 14 S HN 1.691 nan 8.310 nan 0.000 0.490 15 V N 0.788 120.681 119.914 -0.035 0.000 3.253 15 V HA 0.419 4.540 4.120 0.002 0.000 0.320 15 V C -0.372 175.704 176.094 -0.031 0.000 1.442 15 V CA -0.324 61.942 62.300 -0.056 0.000 1.097 15 V CB -0.684 31.099 31.823 -0.067 0.000 1.008 15 V HN 0.790 nan 8.190 nan 0.000 0.463 16 D N 1.288 121.681 120.400 -0.012 0.000 2.746 16 D HA -0.183 4.459 4.640 0.002 0.000 0.241 16 D C 1.227 177.545 176.300 0.030 0.000 1.140 16 D CA 0.969 54.971 54.000 0.003 0.000 0.707 16 D CB -0.872 39.923 40.800 -0.008 0.000 1.034 16 D HN 0.598 nan 8.370 nan 0.000 0.423 17 R N 0.125 120.654 120.500 0.047 0.000 2.120 17 R HA -0.079 4.262 4.340 0.002 0.000 0.234 17 R C 1.871 178.243 176.300 0.120 0.000 1.123 17 R CA 0.943 57.099 56.100 0.093 0.000 0.975 17 R CB -0.020 30.342 30.300 0.103 0.000 0.866 17 R HN 0.363 nan 8.270 nan 0.000 0.446 18 N N 0.807 119.551 118.700 0.074 0.000 2.142 18 N HA -0.175 4.566 4.740 0.002 0.000 0.186 18 N C 1.640 177.229 175.510 0.131 0.000 1.023 18 N CA 0.973 54.077 53.050 0.089 0.000 0.852 18 N CB -0.100 38.409 38.487 0.036 0.000 0.998 18 N HN 0.232 nan 8.380 nan 0.000 0.424 19 K N 1.406 121.857 120.400 0.086 0.000 2.063 19 K HA -0.066 4.255 4.320 0.002 0.000 0.208 19 K C 2.132 178.785 176.600 0.089 0.000 1.048 19 K CA 0.874 57.205 56.287 0.073 0.000 0.928 19 K CB -0.079 32.445 32.500 0.039 0.000 0.713 19 K HN 0.070 nan 8.250 nan 0.000 0.442 20 L N -0.241 121.041 121.223 0.098 0.000 2.056 20 L HA -0.181 4.160 4.340 0.002 0.000 0.207 20 L C 2.513 179.461 176.870 0.129 0.000 1.078 20 L CA 1.044 55.933 54.840 0.082 0.000 0.749 20 L CB -0.567 41.532 42.059 0.066 0.000 0.901 20 L HN 0.485 nan 8.230 nan 0.000 0.433 21 W N 1.181 122.482 121.300 0.001 0.000 2.358 21 W HA -0.235 4.426 4.660 0.001 0.000 0.303 21 W C 2.447 178.972 176.519 0.010 0.000 1.208 21 W CA 1.784 59.134 57.345 0.008 0.000 1.274 21 W CB -0.015 29.456 29.460 0.018 0.000 1.138 21 W HN 0.191 nan 8.180 nan 0.000 0.515 22 A N 0.734 123.686 122.820 0.221 0.000 1.908 22 A HA -0.257 4.064 4.320 0.002 0.000 0.218 22 A C 1.821 179.415 177.584 0.016 0.000 1.181 22 A CA 2.031 54.136 52.037 0.113 0.000 0.627 22 A CB -0.951 18.119 19.000 0.116 0.000 0.818 22 A HN 0.471 nan 8.150 nan 0.000 0.445 23 E N -0.733 119.477 120.200 0.017 0.000 2.106 23 E HA -0.197 4.155 4.350 0.002 0.000 0.192 23 E C 2.224 178.809 176.600 -0.025 0.000 0.984 23 E CA 1.408 57.810 56.400 0.004 0.000 0.806 23 E CB -0.131 29.581 29.700 0.020 0.000 0.750 23 E HN 0.763 nan 8.360 nan 0.000 0.458 24 Q N -0.426 119.325 119.800 -0.082 0.000 2.339 24 Q HA 0.022 4.363 4.340 0.002 0.000 0.205 24 Q C 2.019 177.870 176.000 -0.249 0.000 0.925 24 Q CA 0.870 56.605 55.803 -0.113 0.000 0.898 24 Q CB 0.415 29.055 28.738 -0.164 0.000 1.013 24 Q HN 0.116 nan 8.270 nan 0.000 0.504 25 T N 1.834 116.153 114.554 -0.391 0.000 2.746 25 T HA -0.092 4.259 4.350 0.002 0.000 0.267 25 T C -1.045 173.501 174.700 -0.257 0.000 1.039 25 T CA 1.166 62.990 62.100 -0.460 0.000 1.142 25 T CB -0.983 67.507 68.868 -0.631 0.000 0.866 25 T HN 0.215 nan 8.240 nan 0.000 0.444 26 P HA 0.094 nan 4.420 nan 0.000 0.229 26 P C 0.848 178.041 177.300 -0.179 0.000 1.160 26 P CA 0.722 63.742 63.100 -0.134 0.000 0.777 26 P CB 0.061 31.704 31.700 -0.095 0.000 0.814 27 N N -0.635 117.925 118.700 -0.235 0.000 2.251 27 N HA 0.096 4.838 4.740 0.002 0.000 0.217 27 N C 1.299 176.604 175.510 -0.341 0.000 1.124 27 N CA -0.096 52.740 53.050 -0.358 0.000 0.843 27 N CB 0.110 38.260 38.487 -0.562 0.000 1.024 27 N HN 0.024 nan 8.380 nan 0.000 0.501 28 R N 1.787 122.073 120.500 -0.357 0.000 2.117 28 R HA -0.121 4.220 4.340 0.002 0.000 0.243 28 R C 1.622 177.605 176.300 -0.528 0.000 1.143 28 R CA 1.105 56.905 56.100 -0.500 0.000 0.968 28 R CB -0.820 28.706 30.300 -1.289 0.000 0.863 28 R HN 0.494 nan 8.270 nan 0.000 0.444 29 N N 0.427 118.830 118.700 -0.494 0.000 2.149 29 N HA -0.111 4.630 4.740 0.002 0.000 0.188 29 N C 1.330 176.820 175.510 -0.033 0.000 1.019 29 N CA 1.543 54.504 53.050 -0.148 0.000 0.857 29 N CB -0.674 37.817 38.487 0.007 0.000 0.997 29 N HN -0.024 nan 8.380 nan 0.000 0.426 30 S N -0.775 114.848 115.700 -0.129 0.000 2.522 30 S HA -0.010 4.461 4.470 0.002 0.000 0.227 30 S C 1.035 175.731 174.600 0.160 0.000 0.986 30 S CA -0.123 58.011 58.200 -0.110 0.000 0.929 30 S CB -0.398 62.553 63.200 -0.415 0.000 0.769 30 S HN 0.468 nan 8.310 nan 0.000 0.529 31 Y N 2.277 122.675 120.300 0.163 0.000 2.523 31 Y HA 0.453 5.003 4.550 0.001 0.000 0.279 31 Y C 1.110 177.146 175.900 0.225 0.000 1.139 31 Y CA -0.399 57.898 58.100 0.329 0.000 1.296 31 Y CB -0.384 38.186 38.460 0.183 0.000 1.045 31 Y HN 0.200 nan 8.280 nan 0.000 0.538 32 A N 0.205 123.185 122.820 0.268 0.000 2.310 32 A HA 0.549 4.871 4.320 0.002 0.000 0.260 32 A C 1.012 178.587 177.584 -0.015 0.000 1.112 32 A CA 0.557 52.751 52.037 0.262 0.000 0.804 32 A CB -0.845 18.382 19.000 0.378 0.000 1.081 32 A HN 0.906 nan 8.150 nan 0.000 0.499 33 G N -2.323 106.488 108.800 0.018 0.000 2.500 33 G HA2 0.158 4.119 3.960 0.002 0.000 0.209 33 G HA3 0.158 4.119 3.960 0.002 0.000 0.209 33 G C -0.633 174.146 174.900 -0.202 0.000 1.283 33 G CA -0.366 44.651 45.100 -0.140 0.000 0.960 33 G HN 1.595 nan 8.290 nan 0.000 0.528 34 V N 0.355 120.059 119.914 -0.349 0.000 2.407 34 V HA 0.640 4.761 4.120 0.002 0.000 0.278 34 V C -0.404 175.343 176.094 -0.579 0.000 1.037 34 V CA 0.085 62.154 62.300 -0.384 0.000 0.900 34 V CB 1.113 32.702 31.823 -0.390 0.000 0.983 34 V HN 0.598 nan 8.190 nan 0.000 0.459 35 W N 3.956 124.993 121.300 -0.439 0.000 2.600 35 W HA 0.622 5.283 4.660 0.001 0.000 0.325 35 W C -0.771 175.322 176.519 -0.711 0.000 1.034 35 W CA -0.612 56.425 57.345 -0.513 0.000 1.226 35 W CB 1.387 30.501 29.460 -0.576 0.000 1.379 35 W HN 0.458 nan 8.180 nan 0.000 0.466 36 Y N 1.377 121.637 120.300 -0.067 0.000 2.334 36 Y HA 0.208 4.759 4.550 0.002 0.000 0.328 36 Y C 0.574 176.421 175.900 -0.090 0.000 1.130 36 Y CA -0.993 57.058 58.100 -0.081 0.000 1.163 36 Y CB 1.125 39.589 38.460 0.007 0.000 1.207 36 Y HN 0.299 nan 8.280 nan 0.000 0.471 37 Q N 3.334 123.172 119.800 0.063 0.000 2.324 37 Q HA 0.072 4.414 4.340 0.002 0.000 0.257 37 Q C 0.093 176.308 176.000 0.359 0.000 1.080 37 Q CA -0.112 55.834 55.803 0.237 0.000 0.907 37 Q CB 0.184 29.077 28.738 0.258 0.000 1.274 37 Q HN 0.898 nan 8.270 nan 0.000 0.434 38 F N 3.928 124.056 119.950 0.297 0.000 2.187 38 F HA 0.263 4.790 4.527 -0.000 0.000 0.295 38 F C 0.114 176.045 175.800 0.218 0.000 1.091 38 F CA 0.947 59.085 58.000 0.231 0.000 1.308 38 F CB 0.513 39.641 39.000 0.214 0.000 1.030 38 F HN 0.566 nan 8.300 nan 0.000 0.487 39 A N 0.098 123.114 122.820 0.327 0.000 2.608 39 A HA 0.646 4.967 4.320 0.002 0.000 0.292 39 A C -1.715 176.130 177.584 0.435 0.000 1.066 39 A CA -0.306 51.878 52.037 0.246 0.000 0.676 39 A CB 1.100 20.227 19.000 0.211 0.000 1.277 39 A HN 0.508 nan 8.150 nan 0.000 0.413 40 L N -1.148 120.286 121.223 0.352 0.000 2.540 40 L HA 0.925 5.266 4.340 0.002 0.000 0.256 40 L C -0.239 176.560 176.870 -0.118 0.000 1.001 40 L CA -0.518 54.408 54.840 0.144 0.000 0.843 40 L CB 1.882 43.962 42.059 0.034 0.000 1.436 40 L HN 0.946 nan 8.230 nan 0.000 0.410 41 T N -1.356 112.903 114.554 -0.492 0.000 2.882 41 T HA 0.228 4.579 4.350 0.002 0.000 0.287 41 T C 0.338 174.908 174.700 -0.216 0.000 1.014 41 T CA -0.488 61.338 62.100 -0.456 0.000 1.049 41 T CB 0.762 69.242 68.868 -0.645 0.000 1.001 41 T HN 0.733 nan 8.240 nan 0.000 0.525 42 N N 2.517 121.159 118.700 -0.097 0.000 2.315 42 N HA -0.091 4.650 4.740 0.002 0.000 0.270 42 N C -0.720 174.732 175.510 -0.097 0.000 1.329 42 N CA 0.486 53.529 53.050 -0.012 0.000 0.860 42 N CB -0.548 38.026 38.487 0.144 0.000 1.095 42 N HN 0.726 nan 8.380 nan 0.000 0.487 43 N N 4.641 123.269 118.700 -0.120 0.000 2.504 43 N HA 0.321 5.062 4.740 0.002 0.000 0.280 43 N C -2.284 173.038 175.510 -0.313 0.000 1.052 43 N CA -1.572 51.357 53.050 -0.202 0.000 0.887 43 N CB 1.756 40.207 38.487 -0.059 0.000 1.323 43 N HN 0.386 nan 8.380 nan 0.000 0.509 44 P HA 0.080 nan 4.420 nan 0.000 0.245 44 P C 0.096 177.075 177.300 -0.535 0.000 1.212 44 P CA 0.625 63.384 63.100 -0.569 0.000 0.774 44 P CB 0.056 31.330 31.700 -0.711 0.000 0.999 45 Y N -0.987 119.207 120.300 -0.177 0.000 2.442 45 Y HA 0.241 4.792 4.550 0.002 0.000 0.250 45 Y C 1.313 177.175 175.900 -0.064 0.000 1.113 45 Y CA -0.656 57.386 58.100 -0.097 0.000 1.273 45 Y CB 0.144 38.545 38.460 -0.098 0.000 1.138 45 Y HN -0.096 nan 8.280 nan 0.000 0.522 46 Q N 1.817 121.671 119.800 0.091 0.000 2.323 46 Q HA 0.182 4.524 4.340 0.002 0.000 0.257 46 Q C 0.203 176.315 176.000 0.187 0.000 1.022 46 Q CA 0.370 56.240 55.803 0.113 0.000 0.919 46 Q CB 0.587 29.430 28.738 0.174 0.000 1.220 46 Q HN 0.542 nan 8.270 nan 0.000 0.427 47 L N 3.844 125.155 121.223 0.147 0.000 2.418 47 L HA 0.188 4.529 4.340 0.002 0.000 0.218 47 L C 0.269 177.268 176.870 0.215 0.000 1.125 47 L CA 0.158 55.125 54.840 0.212 0.000 0.835 47 L CB 0.054 42.194 42.059 0.135 0.000 0.953 47 L HN 0.631 nan 8.230 nan 0.000 0.454 48 I N -0.038 120.599 120.570 0.112 0.000 2.297 48 I HA 0.025 4.196 4.170 0.002 0.000 0.291 48 I C 1.217 177.269 176.117 -0.107 0.000 1.033 48 I CA 0.059 61.362 61.300 0.005 0.000 1.253 48 I CB 1.536 39.553 38.000 0.027 0.000 1.396 48 I HN 0.080 nan 8.210 nan 0.000 0.476 49 E N 6.214 126.171 120.200 -0.406 0.000 2.086 49 E HA 0.033 4.384 4.350 0.002 0.000 0.190 49 E C 0.125 176.579 176.600 -0.243 0.000 0.975 49 E CA 0.942 56.973 56.400 -0.616 0.000 0.813 49 E CB 0.565 29.542 29.700 -1.205 0.000 0.768 49 E HN 0.531 nan 8.360 nan 0.000 0.457 50 K N -1.192 119.109 120.400 -0.165 0.000 2.385 50 K HA 0.355 4.677 4.320 0.002 0.000 0.248 50 K C -0.504 176.095 176.600 -0.002 0.000 0.955 50 K CA -0.472 55.772 56.287 -0.071 0.000 0.816 50 K CB 2.153 34.601 32.500 -0.087 0.000 1.250 50 K HN 0.124 nan 8.250 nan 0.000 0.434 51 c N 0.423 119.058 118.600 0.059 0.000 4.497 51 c HA -0.120 4.451 4.570 0.002 0.000 0.292 51 c C 0.537 174.781 174.090 0.256 0.000 1.366 51 c CA -0.385 56.042 56.329 0.163 0.000 1.987 51 c CB -3.002 39.519 42.510 0.019 0.000 1.241 51 c HN 0.547 nan 8.230 nan 0.000 0.788 52 V N 1.773 121.797 119.914 0.183 0.000 2.450 52 V HA 0.157 4.278 4.120 0.002 0.000 0.281 52 V C 0.783 176.939 176.094 0.103 0.000 1.019 52 V CA 1.001 63.376 62.300 0.125 0.000 1.062 52 V CB 0.489 32.373 31.823 0.102 0.000 0.979 52 V HN 0.538 nan 8.190 nan 0.000 0.477 53 R N 4.918 125.432 120.500 0.024 0.000 2.409 53 R HA 0.367 4.708 4.340 0.002 0.000 0.313 53 R C -0.927 175.270 176.300 -0.172 0.000 0.953 53 R CA -0.528 55.461 56.100 -0.184 0.000 0.849 53 R CB 0.815 31.050 30.300 -0.108 0.000 1.171 53 R HN 0.727 nan 8.270 nan 0.000 0.458 54 N N 3.542 122.108 118.700 -0.224 0.000 2.476 54 N HA 0.090 4.831 4.740 0.002 0.000 0.257 54 N C -1.262 174.249 175.510 0.002 0.000 0.970 54 N CA -0.363 52.647 53.050 -0.068 0.000 0.938 54 N CB 2.091 40.604 38.487 0.045 0.000 1.144 54 N HN 0.607 nan 8.380 nan 0.000 0.500 55 E N 2.864 123.033 120.200 -0.052 0.000 2.081 55 E HA 0.188 4.539 4.350 0.002 0.000 0.276 55 E C -1.066 175.543 176.600 0.014 0.000 0.950 55 E CA -0.477 55.919 56.400 -0.007 0.000 0.776 55 E CB 0.539 30.209 29.700 -0.050 0.000 1.094 55 E HN 0.330 nan 8.360 nan 0.000 0.402 56 Y N 1.901 122.219 120.300 0.030 0.000 2.330 56 Y HA 0.304 4.856 4.550 0.002 0.000 0.336 56 Y C 0.061 176.086 175.900 0.208 0.000 1.036 56 Y CA -0.480 57.705 58.100 0.142 0.000 1.125 56 Y CB 2.079 40.612 38.460 0.122 0.000 1.194 56 Y HN 0.318 nan 8.280 nan 0.000 0.469 57 S N 4.095 120.022 115.700 0.379 0.000 2.519 57 S HA 0.418 4.890 4.470 0.002 0.000 0.309 57 S C -1.434 173.415 174.600 0.415 0.000 1.100 57 S CA -0.624 57.769 58.200 0.321 0.000 1.059 57 S CB 0.648 63.938 63.200 0.150 0.000 1.008 57 S HN 0.436 nan 8.310 nan 0.000 0.478 58 F N 3.999 124.050 119.950 0.168 0.000 2.408 58 F HA 0.443 4.971 4.527 0.003 0.000 0.344 58 F C 0.604 176.338 175.800 -0.111 0.000 1.112 58 F CA -1.341 56.592 58.000 -0.111 0.000 1.096 58 F CB 1.125 40.024 39.000 -0.168 0.000 1.129 58 F HN 0.632 nan 8.300 nan 0.000 0.486 59 D N 2.049 121.964 120.400 -0.808 0.000 2.469 59 D HA 0.269 4.910 4.640 0.002 0.000 0.215 59 D C 1.373 177.198 176.300 -0.791 0.000 1.154 59 D CA 0.524 54.165 54.000 -0.599 0.000 0.832 59 D CB 0.344 40.962 40.800 -0.305 0.000 1.008 59 D HN 0.840 nan 8.370 nan 0.000 0.506 60 G N 1.710 109.553 108.800 -1.595 0.000 2.308 60 G HA2 -0.364 3.598 3.960 0.002 0.000 0.221 60 G HA3 -0.364 3.598 3.960 0.002 0.000 0.221 60 G C 1.063 175.629 174.900 -0.557 0.000 1.032 60 G CA 0.461 44.978 45.100 -0.972 0.000 0.623 60 G HN 0.590 nan 8.290 nan 0.000 0.506 61 K N 0.774 120.905 120.400 -0.449 0.000 2.399 61 K HA 0.345 4.667 4.320 0.002 0.000 0.196 61 K C 0.878 177.445 176.600 -0.054 0.000 1.117 61 K CA 1.061 57.251 56.287 -0.162 0.000 0.965 61 K CB 0.287 32.714 32.500 -0.120 0.000 0.983 61 K HN 0.736 nan 8.250 nan 0.000 0.531 62 Q N -0.488 119.231 119.800 -0.135 0.000 2.707 62 Q HA 0.395 4.736 4.340 0.002 0.000 0.307 62 Q C -1.453 174.545 176.000 -0.003 0.000 0.934 62 Q CA -1.048 54.798 55.803 0.072 0.000 0.753 62 Q CB 0.875 29.700 28.738 0.144 0.000 1.478 62 Q HN -0.026 nan 8.270 nan 0.000 0.458 63 F N 0.208 120.352 119.950 0.325 0.000 2.469 63 F HA 0.602 5.131 4.527 0.003 0.000 0.332 63 F C -0.344 175.541 175.800 0.141 0.000 1.103 63 F CA -0.958 57.234 58.000 0.320 0.000 0.979 63 F CB 2.164 41.451 39.000 0.478 0.000 1.137 63 F HN 0.272 nan 8.300 nan 0.000 0.463 64 V N 4.500 124.559 119.914 0.241 0.000 2.472 64 V HA 0.473 4.594 4.120 0.002 0.000 0.290 64 V C -0.045 176.025 176.094 -0.039 0.000 1.037 64 V CA -0.700 61.637 62.300 0.061 0.000 0.908 64 V CB 1.663 33.501 31.823 0.025 0.000 0.985 64 V HN 0.517 nan 8.190 nan 0.000 0.454 65 I N 4.155 124.607 120.570 -0.196 0.000 2.498 65 I HA 0.502 4.673 4.170 0.002 0.000 0.290 65 I C -0.372 175.610 176.117 -0.224 0.000 1.032 65 I CA -0.723 60.366 61.300 -0.352 0.000 1.073 65 I CB 2.032 39.687 38.000 -0.575 0.000 1.251 65 I HN 0.435 nan 8.210 nan 0.000 0.426 66 K N 4.267 124.576 120.400 -0.151 0.000 2.389 66 K HA 0.497 4.818 4.320 0.002 0.000 0.261 66 K C -0.904 175.670 176.600 -0.043 0.000 1.014 66 K CA -0.354 55.890 56.287 -0.072 0.000 0.920 66 K CB 1.756 34.230 32.500 -0.044 0.000 1.149 66 K HN 0.501 nan 8.250 nan 0.000 0.444 67 S N 1.646 117.360 115.700 0.024 0.000 2.462 67 S HA 0.419 4.890 4.470 0.002 0.000 0.294 67 S C -0.099 174.534 174.600 0.055 0.000 1.144 67 S CA -0.673 57.562 58.200 0.059 0.000 1.088 67 S CB 1.257 64.561 63.200 0.173 0.000 1.009 67 S HN 0.682 nan 8.310 nan 0.000 0.484 68 T N -0.145 114.432 114.554 0.039 0.000 2.883 68 T HA 0.968 5.319 4.350 0.002 0.000 0.296 68 T C 0.077 174.817 174.700 0.068 0.000 1.117 68 T CA -0.335 61.797 62.100 0.053 0.000 1.006 68 T CB 1.903 70.803 68.868 0.053 0.000 1.191 68 T HN 0.935 nan 8.240 nan 0.000 0.508 69 G N 0.242 109.078 108.800 0.061 0.000 2.398 69 G HA2 0.378 4.339 3.960 0.002 0.000 0.251 69 G HA3 0.378 4.339 3.960 0.002 0.000 0.251 69 G C -1.880 173.029 174.900 0.015 0.000 1.277 69 G CA -0.829 44.303 45.100 0.055 0.000 0.927 69 G HN 0.941 nan 8.290 nan 0.000 0.477 70 I N 2.032 122.591 120.570 -0.018 0.000 2.339 70 I HA 0.564 4.735 4.170 0.002 0.000 0.290 70 I C 1.047 177.115 176.117 -0.081 0.000 0.994 70 I CA -0.619 60.655 61.300 -0.044 0.000 1.191 70 I CB 1.411 39.374 38.000 -0.062 0.000 1.343 70 I HN 0.808 nan 8.210 nan 0.000 0.458 71 A N 5.334 128.129 122.820 -0.041 0.000 2.346 71 A HA 0.142 4.463 4.320 0.002 0.000 0.255 71 A C 0.499 178.040 177.584 -0.072 0.000 1.113 71 A CA 0.264 52.286 52.037 -0.025 0.000 0.798 71 A CB 0.008 19.041 19.000 0.055 0.000 1.073 71 A HN 0.722 nan 8.150 nan 0.000 0.502 72 Y N -0.259 120.053 120.300 0.020 0.000 2.497 72 Y HA -0.138 4.412 4.550 0.001 0.000 0.292 72 Y C 1.773 177.681 175.900 0.013 0.000 1.137 72 Y CA 1.703 59.812 58.100 0.016 0.000 1.285 72 Y CB 0.025 38.493 38.460 0.014 0.000 0.991 72 Y HN 0.767 nan 8.280 nan 0.000 0.556 73 D N -1.828 118.650 120.400 0.130 0.000 2.339 73 D HA 0.115 4.756 4.640 0.002 0.000 0.217 73 D C 1.802 178.127 176.300 0.041 0.000 1.050 73 D CA 0.811 54.858 54.000 0.078 0.000 0.856 73 D CB -0.039 40.801 40.800 0.067 0.000 0.922 73 D HN 0.285 nan 8.370 nan 0.000 0.518 74 G N 0.006 108.818 108.800 0.019 0.000 2.175 74 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 74 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 74 G C 0.091 174.990 174.900 -0.002 0.000 0.982 74 G CA -0.136 44.963 45.100 -0.002 0.000 0.641 74 G HN 0.407 nan 8.290 nan 0.000 0.527 75 N N 0.653 119.358 118.700 0.010 0.000 2.508 75 N HA 0.474 5.215 4.740 0.002 0.000 0.285 75 N C 0.714 176.229 175.510 0.009 0.000 1.144 75 N CA -0.547 52.509 53.050 0.011 0.000 0.978 75 N CB 0.878 39.377 38.487 0.020 0.000 1.180 75 N HN 0.047 nan 8.380 nan 0.000 0.484 76 L N 1.732 122.961 121.223 0.009 0.000 2.514 76 L HA 0.106 4.448 4.340 0.002 0.000 0.280 76 L C 0.188 177.072 176.870 0.025 0.000 1.223 76 L CA 0.385 55.234 54.840 0.015 0.000 0.864 76 L CB -0.327 41.742 42.059 0.016 0.000 1.118 76 L HN 0.410 nan 8.230 nan 0.000 0.494 77 L N 4.182 125.423 121.223 0.031 0.000 2.455 77 L HA 0.466 4.807 4.340 0.002 0.000 0.264 77 L C -0.586 176.313 176.870 0.047 0.000 0.968 77 L CA -0.382 54.483 54.840 0.041 0.000 0.827 77 L CB 1.757 43.845 42.059 0.048 0.000 1.317 77 L HN 0.551 nan 8.230 nan 0.000 0.407 78 K N 4.260 124.690 120.400 0.050 0.000 2.270 78 K HA 0.647 4.968 4.320 0.002 0.000 0.255 78 K C -1.231 175.413 176.600 0.073 0.000 0.936 78 K CA -0.757 55.562 56.287 0.054 0.000 0.809 78 K CB 1.285 33.808 32.500 0.038 0.000 1.131 78 K HN 0.591 nan 8.250 nan 0.000 0.427 79 R N 2.634 123.194 120.500 0.101 0.000 2.621 79 R HA 0.357 4.698 4.340 0.002 0.000 0.292 79 R C -0.770 175.604 176.300 0.122 0.000 0.969 79 R CA -0.927 55.269 56.100 0.160 0.000 0.887 79 R CB 1.409 31.866 30.300 0.263 0.000 1.180 79 R HN 0.650 nan 8.270 nan 0.000 0.450 80 N N 0.617 119.339 118.700 0.036 0.000 2.426 80 N HA 0.490 5.231 4.740 0.002 0.000 0.275 80 N C -0.112 175.152 175.510 -0.410 0.000 1.019 80 N CA -0.025 52.953 53.050 -0.121 0.000 0.941 80 N CB 2.168 40.612 38.487 -0.072 0.000 1.123 80 N HN 0.730 nan 8.380 nan 0.000 0.486 81 G N 0.694 109.092 108.800 -0.671 0.000 2.658 81 G HA2 0.669 4.630 3.960 0.002 0.000 0.292 81 G HA3 0.669 4.630 3.960 0.002 0.000 0.292 81 G C -1.003 173.611 174.900 -0.476 0.000 1.320 81 G CA -0.511 43.917 45.100 -1.121 0.000 0.933 81 G HN 0.340 nan 8.290 nan 0.000 0.476 82 K N -0.739 119.475 120.400 -0.310 0.000 2.469 82 K HA 0.589 4.910 4.320 0.002 0.000 0.254 82 K C -1.912 174.707 176.600 0.032 0.000 0.939 82 K CA -0.791 55.496 56.287 -0.000 0.000 0.812 82 K CB 2.916 35.542 32.500 0.210 0.000 1.301 82 K HN 0.285 nan 8.250 nan 0.000 0.433 83 L N 3.511 124.856 121.223 0.204 0.000 2.404 83 L HA 0.498 4.839 4.340 0.002 0.000 0.272 83 L C -1.861 175.207 176.870 0.330 0.000 0.980 83 L CA -0.280 54.668 54.840 0.181 0.000 0.836 83 L CB 0.971 43.237 42.059 0.344 0.000 1.238 83 L HN 0.637 nan 8.230 nan 0.000 0.408 84 Y N 2.822 123.265 120.300 0.237 0.000 2.597 84 Y HA 0.858 5.409 4.550 0.003 0.000 0.340 84 Y C -2.907 173.122 175.900 0.215 0.000 1.097 84 Y CA -3.333 54.889 58.100 0.205 0.000 1.037 84 Y CB 0.469 39.001 38.460 0.119 0.000 1.305 84 Y HN 0.374 nan 8.280 nan 0.000 0.463 85 P HA -0.041 nan 4.420 nan 0.000 0.266 85 P C -0.214 177.254 177.300 0.281 0.000 1.195 85 P CA 0.054 63.392 63.100 0.397 0.000 0.768 85 P CB 0.516 32.460 31.700 0.407 0.000 0.838 86 N N 4.532 123.293 118.700 0.102 0.000 2.359 86 N HA -0.064 4.677 4.740 0.002 0.000 0.261 86 N C -1.460 174.088 175.510 0.063 0.000 1.267 86 N CA -0.772 52.302 53.050 0.039 0.000 0.864 86 N CB 0.363 38.691 38.487 -0.263 0.000 1.063 86 N HN 0.186 nan 8.380 nan 0.000 0.474 87 P HA -0.041 nan 4.420 nan 0.000 0.225 87 P C 0.221 177.351 177.300 -0.283 0.000 1.148 87 P CA 1.104 64.132 63.100 -0.119 0.000 0.779 87 P CB 0.011 31.582 31.700 -0.214 0.000 0.780 88 F N -1.513 118.425 119.950 -0.021 0.000 2.732 88 F HA 0.333 4.861 4.527 0.002 0.000 0.303 88 F C 1.747 177.499 175.800 -0.079 0.000 1.110 88 F CA 0.461 58.437 58.000 -0.039 0.000 1.355 88 F CB -0.687 38.294 39.000 -0.030 0.000 1.081 88 F HN -0.047 nan 8.300 nan 0.000 0.565 89 G N 0.569 109.374 108.800 0.008 0.000 2.153 89 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 89 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 89 G C 0.103 174.884 174.900 -0.197 0.000 0.994 89 G CA -0.176 44.874 45.100 -0.084 0.000 0.698 89 G HN 0.414 nan 8.290 nan 0.000 0.521 90 E N 0.924 120.985 120.200 -0.232 0.000 2.390 90 E HA 0.266 4.618 4.350 0.002 0.000 0.261 90 E C -1.807 174.396 176.600 -0.661 0.000 1.076 90 E CA -1.257 54.924 56.400 -0.365 0.000 0.905 90 E CB 0.880 30.362 29.700 -0.362 0.000 0.984 90 E HN 0.152 nan 8.360 nan 0.000 0.427 91 P HA -0.017 nan 4.420 nan 0.000 0.228 91 P C -1.137 175.927 177.300 -0.393 0.000 1.748 91 P CA 0.635 63.184 63.100 -0.917 0.000 0.909 91 P CB -0.321 31.089 31.700 -0.483 0.000 1.882 92 H N -0.737 118.161 119.070 -0.286 0.000 2.981 92 H HA 0.443 5.001 4.556 0.002 0.000 0.327 92 H C -1.401 174.084 175.328 0.263 0.000 1.342 92 H CA -1.169 54.974 56.048 0.158 0.000 1.123 92 H CB 0.362 30.178 29.762 0.089 0.000 1.851 92 H HN -0.138 nan 8.280 nan 0.000 0.531 93 L N 0.862 122.358 121.223 0.454 0.000 2.375 93 L HA 0.413 4.755 4.340 0.002 0.000 0.268 93 L C 0.220 177.201 176.870 0.186 0.000 1.058 93 L CA -0.879 54.135 54.840 0.290 0.000 0.803 93 L CB 1.695 43.883 42.059 0.214 0.000 1.212 93 L HN 0.519 nan 8.230 nan 0.000 0.451 94 S N 1.813 117.486 115.700 -0.046 0.000 2.429 94 S HA 0.472 4.944 4.470 0.002 0.000 0.302 94 S C -0.480 173.893 174.600 -0.378 0.000 1.115 94 S CA -0.389 57.681 58.200 -0.215 0.000 1.095 94 S CB 1.205 64.180 63.200 -0.374 0.000 0.987 94 S HN 0.358 nan 8.310 nan 0.000 0.474 95 I N 3.476 123.920 120.570 -0.209 0.000 2.331 95 I HA 0.423 4.594 4.170 0.002 0.000 0.292 95 I C -0.862 175.160 176.117 -0.159 0.000 0.998 95 I CA -0.029 61.182 61.300 -0.148 0.000 1.267 95 I CB 0.769 38.744 38.000 -0.042 0.000 1.386 95 I HN 0.415 nan 8.210 nan 0.000 0.476 96 D N 6.343 126.682 120.400 -0.101 0.000 2.757 96 D HA 0.323 4.964 4.640 0.002 0.000 0.249 96 D C -1.803 174.490 176.300 -0.011 0.000 1.168 96 D CA -0.149 53.831 54.000 -0.033 0.000 0.870 96 D CB 0.960 41.799 40.800 0.065 0.000 1.411 96 D HN 0.294 nan 8.370 nan 0.000 0.525 97 Y N 1.001 121.252 120.300 -0.083 0.000 2.446 97 Y HA 0.255 4.806 4.550 0.002 0.000 0.345 97 Y C 0.678 176.580 175.900 0.003 0.000 0.984 97 Y CA -0.887 57.189 58.100 -0.040 0.000 1.058 97 Y CB 1.630 40.056 38.460 -0.058 0.000 1.220 97 Y HN 0.304 nan 8.280 nan 0.000 0.455 98 E N 2.050 122.302 120.200 0.085 0.000 2.452 98 E HA -0.058 4.293 4.350 0.002 0.000 0.261 98 E C -0.280 176.391 176.600 0.118 0.000 0.987 98 E CA 0.594 57.041 56.400 0.079 0.000 0.926 98 E CB 0.010 29.737 29.700 0.045 0.000 0.934 98 E HN 0.838 nan 8.360 nan 0.000 0.452 99 N N 1.130 119.891 118.700 0.101 0.000 2.725 99 N HA -0.248 4.493 4.740 0.002 0.000 0.249 99 N C -0.894 174.696 175.510 0.134 0.000 1.103 99 N CA 0.735 53.848 53.050 0.105 0.000 0.707 99 N CB -0.769 37.774 38.487 0.094 0.000 1.043 99 N HN 0.293 nan 8.380 nan 0.000 0.553 100 S N -1.516 114.276 115.700 0.153 0.000 3.121 100 S HA 0.809 5.280 4.470 0.002 0.000 0.324 100 S C -1.439 173.301 174.600 0.233 0.000 1.192 100 S CA -0.714 57.604 58.200 0.197 0.000 0.937 100 S CB 0.633 63.933 63.200 0.166 0.000 1.336 100 S HN 0.269 nan 8.310 nan 0.000 0.664 101 F N 0.679 120.616 119.950 -0.021 0.000 2.671 101 F HA 0.984 5.512 4.527 0.002 0.000 0.373 101 F C -0.421 175.369 175.800 -0.016 0.000 1.122 101 F CA -0.950 57.033 58.000 -0.028 0.000 1.082 101 F CB 0.646 39.596 39.000 -0.083 0.000 1.399 101 F HN 0.595 nan 8.300 nan 0.000 0.509 102 A N 0.747 123.472 122.820 -0.158 0.000 2.355 102 A HA 0.913 5.234 4.320 0.002 0.000 0.317 102 A C -1.059 176.349 177.584 -0.293 0.000 1.094 102 A CA -0.214 51.663 52.037 -0.266 0.000 0.764 102 A CB 0.615 19.611 19.000 -0.007 0.000 1.230 102 A HN 1.572 nan 8.150 nan 0.000 0.448 103 A N 2.901 125.495 122.820 -0.376 0.000 2.430 103 A HA 0.978 5.299 4.320 0.002 0.000 0.300 103 A C -3.039 174.501 177.584 -0.073 0.000 1.124 103 A CA -1.982 49.950 52.037 -0.175 0.000 0.766 103 A CB 1.096 19.930 19.000 -0.276 0.000 1.328 103 A HN 0.558 nan 8.150 nan 0.000 0.424 104 P HA 0.377 nan 4.420 nan 0.000 0.268 104 P C -1.101 176.167 177.300 -0.055 0.000 1.205 104 P CA 0.085 63.155 63.100 -0.049 0.000 0.771 104 P CB 0.628 32.140 31.700 -0.313 0.000 0.858 105 L N 4.061 125.291 121.223 0.012 0.000 2.482 105 L HA 0.364 4.705 4.340 0.002 0.000 0.269 105 L C -1.138 175.768 176.870 0.061 0.000 0.967 105 L CA -0.625 54.225 54.840 0.017 0.000 0.851 105 L CB 1.950 44.003 42.059 -0.010 0.000 1.242 105 L HN 0.041 nan 8.230 nan 0.000 0.404 106 V N 5.939 125.898 119.914 0.075 0.000 2.483 106 V HA 0.477 4.598 4.120 0.002 0.000 0.295 106 V C 0.175 176.282 176.094 0.020 0.000 1.035 106 V CA -0.498 61.858 62.300 0.092 0.000 0.896 106 V CB 1.916 33.825 31.823 0.144 0.000 0.986 106 V HN 0.555 nan 8.190 nan 0.000 0.447 107 I N 5.338 125.866 120.570 -0.071 0.000 2.281 107 I HA 0.197 4.368 4.170 0.002 0.000 0.293 107 I C 1.116 177.149 176.117 -0.140 0.000 1.085 107 I CA -0.060 61.133 61.300 -0.177 0.000 1.257 107 I CB 0.907 38.700 38.000 -0.345 0.000 1.430 107 I HN 0.596 nan 8.210 nan 0.000 0.489 108 L N 4.571 125.704 121.223 -0.151 0.000 2.141 108 L HA 0.048 4.389 4.340 0.002 0.000 0.209 108 L C 0.893 177.654 176.870 -0.181 0.000 1.094 108 L CA 1.291 56.013 54.840 -0.196 0.000 0.763 108 L CB -0.152 41.686 42.059 -0.369 0.000 0.908 108 L HN 0.646 nan 8.230 nan 0.000 0.437 109 E N -1.495 118.594 120.200 -0.186 0.000 2.400 109 E HA 0.281 4.632 4.350 0.002 0.000 0.285 109 E C -1.325 175.137 176.600 -0.230 0.000 1.005 109 E CA -0.254 56.063 56.400 -0.138 0.000 0.816 109 E CB 2.115 31.801 29.700 -0.023 0.000 1.220 109 E HN -0.175 nan 8.360 nan 0.000 0.426 110 T N 1.211 115.528 114.554 -0.395 0.000 2.957 110 T HA 0.214 4.565 4.350 0.002 0.000 0.336 110 T C -1.193 173.028 174.700 -0.800 0.000 1.462 110 T CA -0.296 61.348 62.100 -0.761 0.000 1.073 110 T CB 1.140 69.550 68.868 -0.763 0.000 1.319 110 T HN 0.586 nan 8.240 nan 0.000 0.485 111 D N 1.607 121.443 120.400 -0.939 0.000 2.398 111 D HA 0.118 4.759 4.640 0.002 0.000 0.210 111 D C 0.838 177.050 176.300 -0.146 0.000 1.094 111 D CA 0.014 53.764 54.000 -0.416 0.000 0.839 111 D CB -0.339 40.315 40.800 -0.243 0.000 0.963 111 D HN 0.743 nan 8.370 nan 0.000 0.506 112 Y N 0.254 120.526 120.300 -0.046 0.000 3.035 112 Y HA -0.395 4.157 4.550 0.003 0.000 0.474 112 Y C 2.111 177.980 175.900 -0.053 0.000 1.222 112 Y CA 1.831 59.989 58.100 0.097 0.000 2.575 112 Y CB -1.834 36.648 38.460 0.037 0.000 0.874 112 Y HN 0.277 nan 8.280 nan 0.000 0.516 113 S N -0.954 114.755 115.700 0.015 0.000 2.503 113 S HA 0.191 4.662 4.470 0.002 0.000 0.215 113 S C 0.980 175.487 174.600 -0.154 0.000 1.003 113 S CA 0.918 59.065 58.200 -0.089 0.000 0.910 113 S CB 0.141 63.317 63.200 -0.039 0.000 0.790 113 S HN 0.664 nan 8.310 nan 0.000 0.514 114 N N -0.425 118.174 118.700 -0.168 0.000 2.509 114 N HA 0.271 5.012 4.740 0.002 0.000 0.254 114 N C -0.466 175.084 175.510 0.066 0.000 1.064 114 N CA 0.005 52.933 53.050 -0.203 0.000 0.865 114 N CB 0.643 38.715 38.487 -0.691 0.000 1.659 114 N HN 0.637 nan 8.380 nan 0.000 0.495 115 Y N -0.835 119.477 120.300 0.020 0.000 2.588 115 Y HA 0.894 5.447 4.550 0.005 0.000 0.343 115 Y C -1.825 174.080 175.900 0.007 0.000 1.065 115 Y CA -1.846 56.317 58.100 0.105 0.000 1.038 115 Y CB 1.273 39.694 38.460 -0.065 0.000 1.297 115 Y HN -0.062 nan 8.280 nan 0.000 0.467 116 A N 0.866 123.622 122.820 -0.107 0.000 2.486 116 A HA 0.716 5.037 4.320 0.002 0.000 0.300 116 A C -1.786 175.751 177.584 -0.079 0.000 1.048 116 A CA -0.731 51.099 52.037 -0.345 0.000 0.696 116 A CB 0.910 19.436 19.000 -0.791 0.000 1.278 116 A HN 1.001 nan 8.150 nan 0.000 0.405 117 c N 2.697 121.261 118.600 -0.060 0.000 2.281 117 c HA 0.687 5.258 4.570 0.002 0.000 0.323 117 c C -0.006 174.092 174.090 0.014 0.000 1.270 117 c CA -0.613 55.752 56.329 0.061 0.000 1.559 117 c CB -0.961 41.480 42.510 -0.114 0.000 2.239 117 c HN 0.699 nan 8.230 nan 0.000 0.488 118 L N 3.061 124.425 121.223 0.236 0.000 2.334 118 L HA 0.644 4.985 4.340 0.002 0.000 0.273 118 L C -0.820 176.397 176.870 0.578 0.000 1.013 118 L CA -0.669 54.291 54.840 0.199 0.000 0.816 118 L CB 1.530 43.533 42.059 -0.093 0.000 1.278 118 L HN 0.602 nan 8.230 nan 0.000 0.431 119 Y N 1.247 121.708 120.300 0.268 0.000 2.479 119 Y HA 0.524 5.076 4.550 0.002 0.000 0.338 119 Y C -0.779 175.236 175.900 0.193 0.000 1.055 119 Y CA -0.561 57.719 58.100 0.301 0.000 1.023 119 Y CB 2.279 40.892 38.460 0.255 0.000 1.287 119 Y HN 0.529 nan 8.280 nan 0.000 0.447 120 S N 4.861 120.362 115.700 -0.332 0.000 2.536 120 S HA 0.815 5.286 4.470 0.002 0.000 0.287 120 S C -1.740 172.551 174.600 -0.515 0.000 1.101 120 S CA -0.382 57.654 58.200 -0.273 0.000 0.950 120 S CB 1.083 64.318 63.200 0.058 0.000 1.056 120 S HN 0.884 nan 8.310 nan 0.000 0.481 121 c N 4.836 123.238 118.600 -0.329 0.000 2.783 121 c HA 0.820 5.391 4.570 0.002 0.000 0.312 121 c C -1.839 172.203 174.090 -0.079 0.000 1.182 121 c CA -0.551 55.642 56.329 -0.227 0.000 1.432 121 c CB 0.243 42.618 42.510 -0.224 0.000 1.933 121 c HN 0.861 nan 8.230 nan 0.000 0.473 122 I N 4.449 124.991 120.570 -0.047 0.000 2.533 122 I HA 0.416 4.588 4.170 0.002 0.000 0.290 122 I C -0.483 175.494 176.117 -0.233 0.000 1.056 122 I CA 0.040 61.282 61.300 -0.096 0.000 1.057 122 I CB 1.744 39.718 38.000 -0.044 0.000 1.240 122 I HN 0.521 nan 8.210 nan 0.000 0.423 123 D N 4.635 124.910 120.400 -0.208 0.000 2.210 123 D HA 0.325 4.966 4.640 0.002 0.000 0.249 123 D C -0.901 175.216 176.300 -0.305 0.000 1.062 123 D CA 0.006 53.881 54.000 -0.208 0.000 0.891 123 D CB 1.365 42.107 40.800 -0.096 0.000 1.186 123 D HN 0.315 nan 8.370 nan 0.000 0.432 124 Y N 0.701 120.915 120.300 -0.145 0.000 2.488 124 Y HA 0.064 4.615 4.550 0.001 0.000 0.325 124 Y C 1.698 177.440 175.900 -0.263 0.000 1.204 124 Y CA -0.950 56.971 58.100 -0.298 0.000 1.229 124 Y CB 0.807 38.785 38.460 -0.804 0.000 1.274 124 Y HN 0.282 nan 8.280 nan 0.000 0.493 125 N N 0.502 119.223 118.700 0.035 0.000 2.515 125 N HA -0.141 4.600 4.740 0.002 0.000 0.185 125 N C 0.260 175.844 175.510 0.123 0.000 1.109 125 N CA 0.728 53.823 53.050 0.076 0.000 0.903 125 N CB -0.702 37.857 38.487 0.120 0.000 0.969 125 N HN 0.639 nan 8.380 nan 0.000 0.450 126 F N -2.904 117.128 119.950 0.136 0.000 2.641 126 F HA 0.628 5.156 4.527 0.002 0.000 0.302 126 F C 1.219 177.139 175.800 0.200 0.000 1.098 126 F CA -0.578 57.482 58.000 0.100 0.000 1.318 126 F CB -0.078 38.915 39.000 -0.010 0.000 1.035 126 F HN 0.031 nan 8.300 nan 0.000 0.551 127 G N -0.210 108.638 108.800 0.080 0.000 2.132 127 G HA2 -0.286 3.675 3.960 0.002 0.000 0.234 127 G HA3 -0.286 3.675 3.960 0.002 0.000 0.234 127 G C -0.317 174.719 174.900 0.228 0.000 0.989 127 G CA 0.063 45.259 45.100 0.159 0.000 0.676 127 G HN 0.550 nan 8.290 nan 0.000 0.522 128 Y N -0.515 119.710 120.300 -0.125 0.000 2.650 128 Y HA 0.731 5.282 4.550 0.002 0.000 0.331 128 Y C 0.761 176.712 175.900 0.084 0.000 1.082 128 Y CA -0.560 57.539 58.100 -0.002 0.000 1.171 128 Y CB 1.775 40.253 38.460 0.031 0.000 1.326 128 Y HN 0.499 nan 8.280 nan 0.000 0.513 129 H N -2.412 116.773 119.070 0.191 0.000 2.985 129 H HA 0.750 5.307 4.556 0.001 0.000 0.360 129 H C -1.711 173.660 175.328 0.073 0.000 1.221 129 H CA -1.140 54.893 56.048 -0.025 0.000 1.121 129 H CB 1.783 31.500 29.762 -0.075 0.000 1.854 129 H HN 0.338 nan 8.280 nan 0.000 0.551 130 S N 0.888 116.554 115.700 -0.057 0.000 2.500 130 S HA 0.390 4.861 4.470 0.002 0.000 0.301 130 S C -1.388 173.070 174.600 -0.237 0.000 1.092 130 S CA -0.781 57.385 58.200 -0.056 0.000 1.030 130 S CB 1.039 64.368 63.200 0.214 0.000 1.031 130 S HN 0.793 nan 8.310 nan 0.000 0.483 131 D N 0.244 120.340 120.400 -0.507 0.000 2.547 131 D HA 0.653 5.294 4.640 0.002 0.000 0.231 131 D C -1.312 174.317 176.300 -1.118 0.000 1.099 131 D CA -0.635 52.999 54.000 -0.611 0.000 0.901 131 D CB 0.525 41.206 40.800 -0.199 0.000 1.478 131 D HN 0.322 nan 8.370 nan 0.000 0.471 132 F N 0.102 119.924 119.950 -0.212 0.000 2.579 132 F HA 0.543 5.071 4.527 0.002 0.000 0.325 132 F C -0.262 175.336 175.800 -0.338 0.000 1.162 132 F CA -0.686 57.140 58.000 -0.290 0.000 0.946 132 F CB 2.411 41.316 39.000 -0.159 0.000 1.211 132 F HN 0.182 nan 8.300 nan 0.000 0.447 133 S N 2.798 118.248 115.700 -0.416 0.000 2.566 133 S HA 0.844 5.315 4.470 0.002 0.000 0.298 133 S C -1.232 173.099 174.600 -0.448 0.000 1.083 133 S CA -0.755 57.299 58.200 -0.244 0.000 0.978 133 S CB 1.619 64.563 63.200 -0.427 0.000 1.073 133 S HN 0.391 nan 8.310 nan 0.000 0.491 134 F N 0.598 120.758 119.950 0.350 0.000 2.601 134 F HA 0.570 5.098 4.527 0.002 0.000 0.309 134 F C -0.570 175.463 175.800 0.389 0.000 1.089 134 F CA -0.891 57.337 58.000 0.380 0.000 0.940 134 F CB 1.209 40.318 39.000 0.180 0.000 1.273 134 F HN 0.290 nan 8.300 nan 0.000 0.450 135 I N 2.930 123.847 120.570 0.578 0.000 2.362 135 I HA 0.348 4.519 4.170 0.002 0.000 0.289 135 I C -0.954 175.549 176.117 0.643 0.000 0.994 135 I CA -0.351 61.221 61.300 0.453 0.000 1.158 135 I CB 1.230 39.408 38.000 0.295 0.000 1.315 135 I HN 0.490 nan 8.210 nan 0.000 0.451 136 F N 3.749 123.823 119.950 0.206 0.000 2.422 136 F HA 0.478 5.005 4.527 0.001 0.000 0.333 136 F C 0.609 176.587 175.800 0.298 0.000 1.095 136 F CA -0.630 57.473 58.000 0.173 0.000 1.038 136 F CB 2.099 40.953 39.000 -0.243 0.000 1.156 136 F HN 0.368 nan 8.300 nan 0.000 0.483 137 S N 2.004 118.049 115.700 0.576 0.000 2.548 137 S HA 0.390 4.862 4.470 0.002 0.000 0.286 137 S C 0.584 175.466 174.600 0.470 0.000 1.098 137 S CA -0.887 57.602 58.200 0.481 0.000 0.930 137 S CB 1.606 64.978 63.200 0.286 0.000 1.070 137 S HN 0.601 nan 8.310 nan 0.000 0.480 138 R N 1.328 121.948 120.500 0.200 0.000 2.276 138 R HA 0.129 4.471 4.340 0.002 0.000 0.203 138 R C 0.687 177.054 176.300 0.112 0.000 1.017 138 R CA 0.460 56.528 56.100 -0.053 0.000 1.010 138 R CB -0.824 29.317 30.300 -0.264 0.000 0.900 138 R HN 0.743 nan 8.270 nan 0.000 0.469 139 S N -2.442 113.310 115.700 0.085 0.000 2.709 139 S HA 0.636 5.107 4.470 0.002 0.000 0.302 139 S C 0.850 175.280 174.600 -0.284 0.000 1.127 139 S CA -0.346 57.774 58.200 -0.134 0.000 0.905 139 S CB 1.913 65.068 63.200 -0.074 0.000 1.151 139 S HN -0.019 nan 8.310 nan 0.000 0.510 140 A N 0.961 123.509 122.820 -0.453 0.000 1.930 140 A HA 0.050 4.371 4.320 0.002 0.000 0.217 140 A C 1.033 178.649 177.584 0.053 0.000 1.175 140 A CA 1.427 53.287 52.037 -0.296 0.000 0.627 140 A CB -1.194 17.699 19.000 -0.178 0.000 0.815 140 A HN 0.938 nan 8.150 nan 0.000 0.443 141 N N -1.124 117.618 118.700 0.071 0.000 2.478 141 N HA 0.525 5.267 4.740 0.002 0.000 0.275 141 N C -1.099 174.478 175.510 0.110 0.000 1.221 141 N CA -0.740 52.419 53.050 0.183 0.000 0.979 141 N CB 1.332 39.886 38.487 0.113 0.000 1.202 141 N HN 0.139 nan 8.380 nan 0.000 0.564 142 L N -0.234 120.983 121.223 -0.011 0.000 2.470 142 L HA 0.675 5.017 4.340 0.002 0.000 0.268 142 L C -0.587 176.206 176.870 -0.128 0.000 0.964 142 L CA -0.559 54.160 54.840 -0.202 0.000 0.839 142 L CB 1.438 43.066 42.059 -0.719 0.000 1.276 142 L HN 0.892 nan 8.230 nan 0.000 0.403 143 A N 2.993 125.836 122.820 0.038 0.000 2.531 143 A HA 0.186 4.507 4.320 0.002 0.000 0.236 143 A C 0.801 178.312 177.584 -0.122 0.000 1.062 143 A CA 0.300 52.324 52.037 -0.022 0.000 0.760 143 A CB -0.013 18.965 19.000 -0.037 0.000 0.995 143 A HN 0.858 nan 8.150 nan 0.000 0.501 144 D N 0.825 121.153 120.400 -0.121 0.000 2.158 144 D HA -0.243 4.398 4.640 0.002 0.000 0.197 144 D C 2.141 178.323 176.300 -0.197 0.000 0.995 144 D CA 1.997 55.922 54.000 -0.125 0.000 0.846 144 D CB -0.230 40.522 40.800 -0.081 0.000 0.941 144 D HN 0.888 nan 8.370 nan 0.000 0.456 145 Q N -0.149 119.467 119.800 -0.306 0.000 2.181 145 Q HA -0.215 4.126 4.340 0.002 0.000 0.205 145 Q C 1.716 177.457 176.000 -0.432 0.000 0.980 145 Q CA 1.327 56.894 55.803 -0.392 0.000 0.862 145 Q CB -0.653 27.773 28.738 -0.520 0.000 0.905 145 Q HN 0.449 nan 8.270 nan 0.000 0.429 146 Y N 0.409 120.548 120.300 -0.268 0.000 2.314 146 Y HA -0.033 4.519 4.550 0.004 0.000 0.294 146 Y C 2.511 178.135 175.900 -0.459 0.000 1.119 146 Y CA 0.349 58.152 58.100 -0.496 0.000 1.179 146 Y CB 0.190 38.409 38.460 -0.400 0.000 1.025 146 Y HN -0.074 nan 8.280 nan 0.000 0.541 147 V N 0.804 120.598 119.914 -0.200 0.000 2.332 147 V HA -0.339 3.783 4.120 0.002 0.000 0.248 147 V C 2.059 178.071 176.094 -0.136 0.000 1.055 147 V CA 1.968 64.159 62.300 -0.181 0.000 1.038 147 V CB -0.521 31.218 31.823 -0.140 0.000 0.651 147 V HN 0.388 nan 8.190 nan 0.000 0.450 148 K N -0.199 120.118 120.400 -0.139 0.000 2.097 148 K HA -0.161 4.160 4.320 0.002 0.000 0.205 148 K C 2.247 178.780 176.600 -0.111 0.000 1.050 148 K CA 1.204 57.429 56.287 -0.102 0.000 0.938 148 K CB -0.187 32.254 32.500 -0.098 0.000 0.718 148 K HN 0.435 nan 8.250 nan 0.000 0.442 149 K N 0.418 120.708 120.400 -0.183 0.000 2.026 149 K HA -0.137 4.184 4.320 0.002 0.000 0.208 149 K C 2.278 178.802 176.600 -0.127 0.000 1.048 149 K CA 1.525 57.703 56.287 -0.181 0.000 0.929 149 K CB -0.224 32.081 32.500 -0.325 0.000 0.713 149 K HN 0.153 nan 8.250 nan 0.000 0.439 150 c N 0.982 119.503 118.600 -0.132 0.000 2.429 150 c HA -0.097 4.474 4.570 0.002 0.000 0.277 150 c C 2.567 176.734 174.090 0.128 0.000 1.262 150 c CA 0.622 56.950 56.329 -0.002 0.000 1.733 150 c CB -0.620 41.942 42.510 0.085 0.000 2.010 150 c HN 0.562 nan 8.230 nan 0.000 0.483 151 E N 0.783 121.024 120.200 0.068 0.000 2.097 151 E HA -0.239 4.113 4.350 0.002 0.000 0.196 151 E C 2.177 178.847 176.600 0.116 0.000 1.000 151 E CA 1.525 57.996 56.400 0.119 0.000 0.804 151 E CB -0.155 29.571 29.700 0.043 0.000 0.740 151 E HN 0.628 nan 8.360 nan 0.000 0.454 152 A N 0.829 123.668 122.820 0.032 0.000 1.930 152 A HA -0.023 4.298 4.320 0.002 0.000 0.217 152 A C 2.324 179.898 177.584 -0.016 0.000 1.175 152 A CA 1.563 53.605 52.037 0.009 0.000 0.627 152 A CB -0.555 18.433 19.000 -0.020 0.000 0.815 152 A HN 0.399 nan 8.150 nan 0.000 0.443 153 A N -1.113 121.661 122.820 -0.077 0.000 1.930 153 A HA 0.057 4.378 4.320 0.002 0.000 0.217 153 A C 1.965 179.409 177.584 -0.232 0.000 1.175 153 A CA 1.298 53.218 52.037 -0.196 0.000 0.627 153 A CB -0.693 18.116 19.000 -0.318 0.000 0.815 153 A HN 0.478 nan 8.150 nan 0.000 0.443 154 F N 0.074 120.027 119.950 0.005 0.000 2.163 154 F HA -0.080 4.448 4.527 0.001 0.000 0.297 154 F C 2.351 178.147 175.800 -0.006 0.000 1.094 154 F CA 1.583 59.593 58.000 0.016 0.000 1.290 154 F CB -0.122 38.983 39.000 0.174 0.000 1.017 154 F HN 0.066 nan 8.300 nan 0.000 0.483 155 K N 0.135 120.643 120.400 0.180 0.000 2.103 155 K HA -0.248 4.073 4.320 0.002 0.000 0.207 155 K C 1.716 178.335 176.600 0.032 0.000 1.048 155 K CA 1.634 57.979 56.287 0.096 0.000 0.930 155 K CB -0.426 32.119 32.500 0.076 0.000 0.716 155 K HN 0.136 nan 8.250 nan 0.000 0.444 156 N N 1.561 120.260 118.700 -0.002 0.000 2.272 156 N HA -0.152 4.589 4.740 0.002 0.000 0.185 156 N C 1.298 176.775 175.510 -0.055 0.000 1.014 156 N CA 1.032 54.062 53.050 -0.035 0.000 0.870 156 N CB -0.007 38.446 38.487 -0.057 0.000 0.975 156 N HN 0.326 nan 8.380 nan 0.000 0.433 157 I N -4.699 115.826 120.570 -0.074 0.000 3.914 157 I HA 0.364 4.535 4.170 0.002 0.000 0.333 157 I C -0.419 175.659 176.117 -0.065 0.000 1.449 157 I CA -0.278 60.955 61.300 -0.112 0.000 1.135 157 I CB -0.087 37.768 38.000 -0.242 0.000 1.073 157 I HN -0.122 nan 8.210 nan 0.000 0.401 158 N N 0.387 119.080 118.700 -0.011 0.000 2.782 158 N HA -0.126 4.616 4.740 0.002 0.000 0.251 158 N C -0.178 175.363 175.510 0.051 0.000 1.101 158 N CA 0.663 53.724 53.050 0.019 0.000 0.764 158 N CB -1.644 36.847 38.487 0.006 0.000 1.122 158 N HN 0.332 nan 8.380 nan 0.000 0.561 159 V N 1.241 121.200 119.914 0.076 0.000 2.530 159 V HA 0.080 4.201 4.120 0.002 0.000 0.282 159 V C 0.774 176.924 176.094 0.093 0.000 1.048 159 V CA -0.519 61.846 62.300 0.109 0.000 0.997 159 V CB 1.563 33.492 31.823 0.177 0.000 0.987 159 V HN 0.108 nan 8.190 nan 0.000 0.477 160 D N 3.890 124.317 120.400 0.045 0.000 2.342 160 D HA 0.016 4.657 4.640 0.002 0.000 0.260 160 D C 1.460 177.779 176.300 0.032 0.000 1.278 160 D CA 0.301 54.322 54.000 0.035 0.000 0.910 160 D CB 1.294 42.099 40.800 0.008 0.000 1.079 160 D HN 0.740 nan 8.370 nan 0.000 0.496 161 T N -0.452 114.174 114.554 0.119 0.000 3.072 161 T HA -0.160 4.191 4.350 0.002 0.000 0.266 161 T C 1.703 176.534 174.700 0.218 0.000 1.127 161 T CA 1.145 63.394 62.100 0.248 0.000 1.107 161 T CB -0.522 68.521 68.868 0.292 0.000 0.910 161 T HN 0.414 nan 8.240 nan 0.000 0.513 162 T N -0.036 114.580 114.554 0.104 0.000 3.051 162 T HA 0.034 4.386 4.350 0.002 0.000 0.269 162 T C 1.883 176.609 174.700 0.042 0.000 1.127 162 T CA 0.249 62.397 62.100 0.081 0.000 1.107 162 T CB -0.464 68.433 68.868 0.048 0.000 0.898 162 T HN 0.432 nan 8.240 nan 0.000 0.517 163 R N -0.411 120.069 120.500 -0.034 0.000 2.280 163 R HA 0.212 4.553 4.340 0.002 0.000 0.207 163 R C -0.188 175.998 176.300 -0.189 0.000 1.043 163 R CA 0.113 56.132 56.100 -0.135 0.000 1.006 163 R CB -0.277 29.883 30.300 -0.234 0.000 0.885 163 R HN 0.383 nan 8.270 nan 0.000 0.467 164 F N 0.302 120.222 119.950 -0.051 0.000 2.484 164 F HA 0.095 4.623 4.527 0.001 0.000 0.360 164 F C 0.454 176.244 175.800 -0.016 0.000 1.101 164 F CA -0.046 57.926 58.000 -0.047 0.000 1.251 164 F CB 0.815 39.797 39.000 -0.031 0.000 1.132 164 F HN -0.333 nan 8.300 nan 0.000 0.570 165 V N 3.832 123.850 119.914 0.173 0.000 2.588 165 V HA 0.265 4.386 4.120 0.002 0.000 0.304 165 V C -0.170 175.962 176.094 0.065 0.000 1.042 165 V CA -1.501 60.854 62.300 0.092 0.000 0.877 165 V CB 1.816 33.671 31.823 0.054 0.000 0.996 165 V HN 0.595 nan 8.190 nan 0.000 0.425 166 K N 2.211 122.599 120.400 -0.019 0.000 2.350 166 K HA 0.321 4.642 4.320 0.002 0.000 0.279 166 K C -0.105 176.427 176.600 -0.114 0.000 1.027 166 K CA -0.090 56.097 56.287 -0.167 0.000 0.969 166 K CB 0.661 33.018 32.500 -0.238 0.000 0.954 166 K HN 0.789 nan 8.250 nan 0.000 0.474 167 T N 2.727 117.200 114.554 -0.134 0.000 2.882 167 T HA 0.148 4.499 4.350 0.002 0.000 0.287 167 T C -0.395 174.269 174.700 -0.060 0.000 0.992 167 T CA -0.727 61.347 62.100 -0.043 0.000 1.076 167 T CB 1.278 70.171 68.868 0.043 0.000 0.961 167 T HN 0.314 nan 8.240 nan 0.000 0.490 168 V N 5.100 124.995 119.914 -0.031 0.000 2.493 168 V HA 0.137 4.258 4.120 0.002 0.000 0.292 168 V C 0.280 176.385 176.094 0.019 0.000 1.016 168 V CA 0.403 62.689 62.300 -0.023 0.000 1.097 168 V CB 0.129 31.931 31.823 -0.034 0.000 0.947 168 V HN 0.749 nan 8.190 nan 0.000 0.479 169 Q N 2.619 122.439 119.800 0.033 0.000 2.553 169 Q HA 0.771 5.112 4.340 0.002 0.000 0.293 169 Q C 0.246 176.283 176.000 0.062 0.000 1.038 169 Q CA 0.109 55.978 55.803 0.111 0.000 0.777 169 Q CB 2.530 31.367 28.738 0.166 0.000 1.487 169 Q HN 0.980 nan 8.270 nan 0.000 0.426 170 G N 0.404 109.269 108.800 0.107 0.000 2.416 170 G HA2 -0.256 3.705 3.960 0.002 0.000 0.203 170 G HA3 -0.256 3.705 3.960 0.002 0.000 0.203 170 G C 0.589 175.467 174.900 -0.037 0.000 1.227 170 G CA 0.316 45.451 45.100 0.058 0.000 1.041 170 G HN 0.786 nan 8.290 nan 0.000 0.546 171 S N -0.269 115.417 115.700 -0.023 0.000 2.400 171 S HA -0.108 4.364 4.470 0.002 0.000 0.232 171 S C 2.483 177.030 174.600 -0.088 0.000 1.025 171 S CA 2.596 60.771 58.200 -0.041 0.000 0.993 171 S CB -0.613 62.578 63.200 -0.016 0.000 0.808 171 S HN 2.255 nan 8.310 nan 0.000 0.478 172 S N -0.230 115.411 115.700 -0.098 0.000 2.555 172 S HA 0.131 4.602 4.470 0.002 0.000 0.230 172 S C 0.666 175.159 174.600 -0.178 0.000 0.978 172 S CA -0.159 57.976 58.200 -0.108 0.000 0.934 172 S CB -1.157 61.996 63.200 -0.077 0.000 0.766 172 S HN 0.566 nan 8.310 nan 0.000 0.533 173 c N 4.405 122.813 118.600 -0.320 0.000 2.369 173 c HA 0.513 5.084 4.570 0.002 0.000 0.358 173 c C -1.773 172.020 174.090 -0.495 0.000 1.274 173 c CA -1.577 54.441 56.329 -0.520 0.000 1.935 173 c CB 0.842 42.709 42.510 -1.071 0.000 2.431 173 c HN 0.421 nan 8.230 nan 0.000 0.545 174 P HA 0.109 nan 4.420 nan 0.000 0.220 174 P C 0.208 177.487 177.300 -0.035 0.000 1.806 174 P CA 0.169 63.193 63.100 -0.127 0.000 0.976 174 P CB -0.332 31.329 31.700 -0.065 0.000 1.952 175 Y N 0.169 120.496 120.300 0.044 0.000 2.207 175 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 175 Y C 2.165 178.092 175.900 0.045 0.000 1.156 175 Y CA 0.799 58.938 58.100 0.064 0.000 1.182 175 Y CB -0.477 38.045 38.460 0.102 0.000 0.979 175 Y HN 0.150 nan 8.280 nan 0.000 0.521 176 D N -0.685 119.823 120.400 0.179 0.000 2.178 176 D HA -0.120 4.521 4.640 0.002 0.000 0.202 176 D C 2.041 178.386 176.300 0.075 0.000 0.974 176 D CA 1.581 55.647 54.000 0.110 0.000 0.841 176 D CB -0.301 40.547 40.800 0.080 0.000 0.953 176 D HN 0.297 nan 8.370 nan 0.000 0.478 177 T N 0.836 115.427 114.554 0.062 0.000 2.812 177 T HA -0.118 4.233 4.350 0.002 0.000 0.264 177 T C 1.965 176.697 174.700 0.053 0.000 1.042 177 T CA 0.833 62.959 62.100 0.044 0.000 1.140 177 T CB -0.135 68.749 68.868 0.026 0.000 0.870 177 T HN 0.210 nan 8.240 nan 0.000 0.445 178 Q N 1.026 120.872 119.800 0.076 0.000 2.152 178 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 178 Q C 2.292 178.330 176.000 0.064 0.000 0.985 178 Q CA 1.260 57.112 55.803 0.082 0.000 0.863 178 Q CB -0.195 28.626 28.738 0.138 0.000 0.904 178 Q HN 0.584 nan 8.270 nan 0.000 0.422 179 K N 0.059 120.499 120.400 0.068 0.000 2.439 179 K HA -0.051 4.270 4.320 0.002 0.000 0.197 179 K C 1.594 178.211 176.600 0.028 0.000 1.041 179 K CA 1.536 57.847 56.287 0.040 0.000 0.970 179 K CB -0.296 32.227 32.500 0.038 0.000 0.773 179 K HN 0.192 nan 8.250 nan 0.000 0.479 180 T N -0.762 113.811 114.554 0.031 0.000 3.194 180 T HA 0.196 4.548 4.350 0.002 0.000 0.251 180 T C 0.902 175.614 174.700 0.019 0.000 1.132 180 T CA -0.288 61.825 62.100 0.022 0.000 1.028 180 T CB -0.352 68.529 68.868 0.022 0.000 0.976 180 T HN 0.039 nan 8.240 nan 0.000 0.535 181 L N 0.000 121.235 121.223 0.021 0.000 2.949 181 L HA 0.000 4.341 4.340 0.002 0.000 0.249 181 L CA 0.000 54.852 54.840 0.019 0.000 0.813 181 L CB 0.000 42.074 42.059 0.025 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502