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_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 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 0.000 176.537 176.600 -0.106 0.000 0.988 2 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 3 I N 0.458 120.955 120.570 -0.122 0.000 2.910 3 I HA 0.679 4.849 4.170 -0.001 0.000 0.310 3 I C -2.467 173.512 176.117 -0.229 0.000 1.043 3 I CA -2.373 58.815 61.300 -0.187 0.000 1.053 3 I CB 1.159 39.027 38.000 -0.219 0.000 1.242 3 I HN -0.308 nan 8.210 nan 0.000 0.452 4 P HA 0.170 nan 4.420 nan 0.000 0.269 4 P C -0.285 176.730 177.300 -0.475 0.000 1.215 4 P CA -0.225 62.565 63.100 -0.516 0.000 0.780 4 P CB 0.328 31.390 31.700 -1.064 0.000 0.898 5 N N 1.146 119.657 118.700 -0.314 0.000 2.550 5 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 5 N C 0.701 176.131 175.510 -0.134 0.000 1.110 5 N CA 0.696 53.648 53.050 -0.163 0.000 0.912 5 N CB -0.993 37.455 38.487 -0.066 0.000 0.968 5 N HN 0.497 nan 8.380 nan 0.000 0.448 6 F N -1.948 117.944 119.950 -0.097 0.000 2.693 6 F HA 0.492 5.019 4.527 -0.001 0.000 0.303 6 F C -0.316 175.398 175.800 -0.144 0.000 1.097 6 F CA -0.978 56.913 58.000 -0.181 0.000 1.330 6 F CB -0.217 38.660 39.000 -0.205 0.000 1.067 6 F HN -0.195 nan 8.300 nan 0.000 0.565 7 V N 2.956 122.714 119.914 -0.260 0.000 2.311 7 V HA 0.434 4.554 4.120 -0.001 0.000 0.275 7 V C -0.306 175.804 176.094 0.026 0.000 1.022 7 V CA -0.878 61.383 62.300 -0.064 0.000 0.830 7 V CB 1.097 32.828 31.823 -0.153 0.000 1.012 7 V HN 0.054 nan 8.190 nan 0.000 0.452 8 V N 7.125 127.011 119.914 -0.047 0.000 2.495 8 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 8 V C -2.415 173.569 176.094 -0.183 0.000 1.031 8 V CA -2.433 59.773 62.300 -0.157 0.000 0.871 8 V CB 2.167 33.708 31.823 -0.471 0.000 0.988 8 V HN 0.615 nan 8.190 nan 0.000 0.432 9 P HA 0.348 nan 4.420 nan 0.000 0.265 9 P C 0.516 177.709 177.300 -0.178 0.000 1.187 9 P CA 1.450 64.205 63.100 -0.576 0.000 0.766 9 P CB 0.420 31.864 31.700 -0.426 0.000 0.820 10 G N 1.302 110.006 108.800 -0.160 0.000 2.549 10 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.404 10 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.404 10 G C -1.145 173.830 174.900 0.125 0.000 1.292 10 G CA -0.427 44.673 45.100 -0.001 0.000 0.935 10 G HN 0.760 nan 8.290 nan 0.000 0.512 11 K N -1.392 118.985 120.400 -0.037 0.000 2.166 11 K HA 0.717 5.036 4.320 -0.001 0.000 0.245 11 K C 0.264 176.567 176.600 -0.495 0.000 0.967 11 K CA -0.583 55.610 56.287 -0.155 0.000 0.863 11 K CB 1.469 33.901 32.500 -0.114 0.000 1.107 11 K HN 0.735 nan 8.250 nan 0.000 0.436 12 c N 2.080 120.397 118.600 -0.472 0.000 2.596 12 c HA 0.209 4.778 4.570 -0.001 0.000 0.414 12 c C 0.978 174.923 174.090 -0.242 0.000 1.396 12 c CA -0.175 55.890 56.329 -0.440 0.000 1.698 12 c CB -0.984 41.406 42.510 -0.200 0.000 2.572 12 c HN 0.809 nan 8.230 nan 0.000 0.604 13 A N 4.143 126.857 122.820 -0.176 0.000 2.346 13 A HA 0.464 4.783 4.320 -0.001 0.000 0.252 13 A C 0.512 178.066 177.584 -0.050 0.000 1.089 13 A CA -0.051 51.928 52.037 -0.097 0.000 0.797 13 A CB 0.210 19.163 19.000 -0.078 0.000 1.047 13 A HN 0.857 nan 8.150 nan 0.000 0.494 14 S N -0.614 115.058 115.700 -0.046 0.000 2.528 14 S HA 0.334 4.803 4.470 -0.001 0.000 0.277 14 S C 0.855 175.436 174.600 -0.032 0.000 1.297 14 S CA 0.156 58.338 58.200 -0.029 0.000 1.052 14 S CB 0.905 64.089 63.200 -0.028 0.000 0.917 14 S HN 1.435 nan 8.310 nan 0.000 0.492 15 V N -0.008 119.896 119.914 -0.016 0.000 3.253 15 V HA 0.351 4.471 4.120 -0.001 0.000 0.320 15 V C 0.014 176.101 176.094 -0.012 0.000 1.442 15 V CA -0.319 61.961 62.300 -0.032 0.000 1.097 15 V CB -0.603 31.208 31.823 -0.020 0.000 1.008 15 V HN 0.838 nan 8.190 nan 0.000 0.463 16 D N 1.583 121.983 120.400 0.001 0.000 2.803 16 D HA -0.221 4.419 4.640 -0.001 0.000 0.233 16 D C 1.226 177.551 176.300 0.042 0.000 1.182 16 D CA 1.162 55.171 54.000 0.015 0.000 0.726 16 D CB -0.698 40.106 40.800 0.006 0.000 0.987 16 D HN 0.664 nan 8.370 nan 0.000 0.412 17 R N 0.339 120.874 120.500 0.059 0.000 2.115 17 R HA -0.090 4.250 4.340 -0.001 0.000 0.230 17 R C 1.851 178.232 176.300 0.135 0.000 1.111 17 R CA 1.139 57.301 56.100 0.104 0.000 0.976 17 R CB -0.139 30.224 30.300 0.104 0.000 0.870 17 R HN 0.351 nan 8.270 nan 0.000 0.445 18 N N 1.050 119.804 118.700 0.089 0.000 2.069 18 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 18 N C 1.572 177.167 175.510 0.141 0.000 1.031 18 N CA 1.192 54.305 53.050 0.104 0.000 0.852 18 N CB -0.182 38.338 38.487 0.056 0.000 1.018 18 N HN 0.231 nan 8.380 nan 0.000 0.423 19 K N 1.051 121.508 120.400 0.095 0.000 2.026 19 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 19 K C 2.132 178.787 176.600 0.091 0.000 1.048 19 K CA 0.854 57.187 56.287 0.077 0.000 0.929 19 K CB -0.170 32.357 32.500 0.045 0.000 0.713 19 K HN 0.096 nan 8.250 nan 0.000 0.439 20 L N -0.070 121.213 121.223 0.101 0.000 2.046 20 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 20 L C 2.548 179.497 176.870 0.131 0.000 1.077 20 L CA 1.225 56.118 54.840 0.089 0.000 0.747 20 L CB -0.600 41.506 42.059 0.078 0.000 0.896 20 L HN 0.498 nan 8.230 nan 0.000 0.432 21 W N 1.111 122.414 121.300 0.006 0.000 2.358 21 W HA -0.236 4.423 4.660 -0.001 0.000 0.303 21 W C 2.403 178.929 176.519 0.011 0.000 1.208 21 W CA 1.716 59.069 57.345 0.012 0.000 1.274 21 W CB 0.029 29.504 29.460 0.025 0.000 1.138 21 W HN 0.185 nan 8.180 nan 0.000 0.515 22 A N 0.621 123.533 122.820 0.153 0.000 1.930 22 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 22 A C 1.779 179.343 177.584 -0.033 0.000 1.175 22 A CA 1.761 53.824 52.037 0.043 0.000 0.627 22 A CB -0.866 18.191 19.000 0.095 0.000 0.815 22 A HN 0.453 nan 8.150 nan 0.000 0.443 23 E N -0.495 119.700 120.200 -0.009 0.000 2.153 23 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 23 E C 2.121 178.696 176.600 -0.041 0.000 0.988 23 E CA 1.412 57.805 56.400 -0.012 0.000 0.811 23 E CB -0.124 29.586 29.700 0.017 0.000 0.746 23 E HN 0.756 nan 8.360 nan 0.000 0.466 24 Q N -0.405 119.332 119.800 -0.105 0.000 2.376 24 Q HA -0.044 4.295 4.340 -0.001 0.000 0.206 24 Q C 2.286 178.124 176.000 -0.272 0.000 0.921 24 Q CA 1.292 57.011 55.803 -0.141 0.000 0.911 24 Q CB 0.250 28.875 28.738 -0.189 0.000 1.032 24 Q HN 0.314 nan 8.270 nan 0.000 0.510 25 T N -0.493 113.826 114.554 -0.393 0.000 2.788 25 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 25 T C -0.962 173.593 174.700 -0.242 0.000 1.044 25 T CA 0.807 62.664 62.100 -0.405 0.000 1.139 25 T CB -1.213 67.391 68.868 -0.440 0.000 0.867 25 T HN 0.091 nan 8.240 nan 0.000 0.454 26 P HA 0.175 nan 4.420 nan 0.000 0.241 26 P C 0.609 177.798 177.300 -0.185 0.000 1.191 26 P CA 0.514 63.526 63.100 -0.146 0.000 0.771 26 P CB -0.008 31.626 31.700 -0.110 0.000 0.929 27 N N -0.609 117.953 118.700 -0.231 0.000 2.275 27 N HA 0.111 4.850 4.740 -0.001 0.000 0.236 27 N C 1.233 176.583 175.510 -0.266 0.000 1.154 27 N CA -0.171 52.681 53.050 -0.331 0.000 0.866 27 N CB 0.232 38.386 38.487 -0.555 0.000 1.093 27 N HN -0.037 nan 8.380 nan 0.000 0.515 28 R N 1.151 121.472 120.500 -0.298 0.000 2.091 28 R HA -0.040 4.299 4.340 -0.001 0.000 0.238 28 R C 1.275 177.401 176.300 -0.290 0.000 1.136 28 R CA 1.119 56.975 56.100 -0.407 0.000 0.959 28 R CB -0.821 28.742 30.300 -1.229 0.000 0.856 28 R HN 0.376 nan 8.270 nan 0.000 0.437 29 N N 0.182 118.712 118.700 -0.283 0.000 2.223 29 N HA -0.082 4.657 4.740 -0.001 0.000 0.185 29 N C 1.444 176.971 175.510 0.029 0.000 1.016 29 N CA 1.327 54.350 53.050 -0.044 0.000 0.863 29 N CB -0.052 38.439 38.487 0.006 0.000 0.983 29 N HN 0.068 nan 8.380 nan 0.000 0.429 30 S N -0.732 114.937 115.700 -0.051 0.000 2.481 30 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 30 S C 1.211 175.932 174.600 0.202 0.000 0.996 30 S CA 0.255 58.430 58.200 -0.041 0.000 0.942 30 S CB -0.164 62.850 63.200 -0.310 0.000 0.768 30 S HN 0.431 nan 8.310 nan 0.000 0.520 31 Y N 2.282 122.700 120.300 0.198 0.000 2.517 31 Y HA 0.449 4.998 4.550 -0.001 0.000 0.281 31 Y C 1.177 177.192 175.900 0.191 0.000 1.125 31 Y CA -0.393 57.893 58.100 0.311 0.000 1.283 31 Y CB -0.425 38.139 38.460 0.172 0.000 1.042 31 Y HN 0.204 nan 8.280 nan 0.000 0.547 32 A N 0.185 123.158 122.820 0.255 0.000 2.325 32 A HA 0.529 4.848 4.320 -0.001 0.000 0.260 32 A C 1.095 178.678 177.584 -0.002 0.000 1.133 32 A CA 0.540 52.723 52.037 0.245 0.000 0.801 32 A CB -0.935 18.295 19.000 0.382 0.000 1.092 32 A HN 0.923 nan 8.150 nan 0.000 0.504 33 G N -2.463 106.373 108.800 0.061 0.000 2.512 33 G HA2 0.123 4.082 3.960 -0.001 0.000 0.210 33 G HA3 0.123 4.082 3.960 -0.001 0.000 0.210 33 G C -0.493 174.333 174.900 -0.123 0.000 1.295 33 G CA -0.346 44.706 45.100 -0.079 0.000 0.934 33 G HN 1.660 nan 8.290 nan 0.000 0.554 34 V N 0.148 119.891 119.914 -0.286 0.000 2.439 34 V HA 0.687 4.807 4.120 -0.001 0.000 0.282 34 V C -0.334 175.440 176.094 -0.534 0.000 1.039 34 V CA 0.044 62.142 62.300 -0.337 0.000 0.913 34 V CB 1.236 32.842 31.823 -0.361 0.000 0.983 34 V HN 0.633 nan 8.190 nan 0.000 0.460 35 W N 3.262 124.307 121.300 -0.425 0.000 2.785 35 W HA 0.655 5.314 4.660 -0.001 0.000 0.333 35 W C -0.997 175.117 176.519 -0.674 0.000 1.062 35 W CA -0.569 56.506 57.345 -0.451 0.000 1.233 35 W CB 1.651 30.859 29.460 -0.421 0.000 1.413 35 W HN 0.445 nan 8.180 nan 0.000 0.489 36 Y N 1.339 121.612 120.300 -0.045 0.000 2.360 36 Y HA 0.253 4.802 4.550 -0.001 0.000 0.337 36 Y C 0.419 176.269 175.900 -0.084 0.000 1.039 36 Y CA -1.144 56.909 58.100 -0.080 0.000 1.109 36 Y CB 1.419 39.871 38.460 -0.013 0.000 1.201 36 Y HN 0.284 nan 8.280 nan 0.000 0.458 37 Q N 3.346 123.172 119.800 0.043 0.000 2.307 37 Q HA 0.066 4.405 4.340 -0.001 0.000 0.261 37 Q C 0.108 176.318 176.000 0.350 0.000 1.051 37 Q CA -0.057 55.866 55.803 0.200 0.000 0.911 37 Q CB 0.275 29.151 28.738 0.230 0.000 1.227 37 Q HN 0.896 nan 8.270 nan 0.000 0.418 38 F N 4.093 124.221 119.950 0.296 0.000 2.219 38 F HA 0.289 4.816 4.527 -0.001 0.000 0.294 38 F C 0.067 176.001 175.800 0.223 0.000 1.086 38 F CA 0.937 59.077 58.000 0.234 0.000 1.330 38 F CB 0.496 39.627 39.000 0.218 0.000 1.047 38 F HN 0.569 nan 8.300 nan 0.000 0.495 39 A N 0.121 123.125 122.820 0.308 0.000 2.608 39 A HA 0.642 4.961 4.320 -0.001 0.000 0.292 39 A C -1.735 176.114 177.584 0.442 0.000 1.066 39 A CA -0.289 51.884 52.037 0.227 0.000 0.676 39 A CB 1.052 20.154 19.000 0.170 0.000 1.277 39 A HN 0.547 nan 8.150 nan 0.000 0.413 40 L N -1.245 120.185 121.223 0.344 0.000 2.540 40 L HA 0.927 5.266 4.340 -0.001 0.000 0.256 40 L C -0.205 176.575 176.870 -0.150 0.000 1.001 40 L CA -0.521 54.393 54.840 0.124 0.000 0.843 40 L CB 1.880 43.953 42.059 0.023 0.000 1.436 40 L HN 0.949 nan 8.230 nan 0.000 0.410 41 T N -1.425 112.816 114.554 -0.522 0.000 2.882 41 T HA 0.219 4.568 4.350 -0.001 0.000 0.287 41 T C 0.384 174.959 174.700 -0.209 0.000 1.014 41 T CA -0.463 61.355 62.100 -0.470 0.000 1.049 41 T CB 0.654 69.135 68.868 -0.646 0.000 1.001 41 T HN 0.717 nan 8.240 nan 0.000 0.525 42 N N 2.577 121.220 118.700 -0.094 0.000 2.142 42 N HA -0.114 4.625 4.740 -0.001 0.000 0.282 42 N C -0.694 174.771 175.510 -0.075 0.000 1.342 42 N CA 0.569 53.619 53.050 -0.000 0.000 0.831 42 N CB -0.601 37.981 38.487 0.159 0.000 1.083 42 N HN 0.722 nan 8.380 nan 0.000 0.492 43 N N 4.694 123.318 118.700 -0.126 0.000 2.504 43 N HA 0.296 5.035 4.740 -0.001 0.000 0.280 43 N C -2.294 173.000 175.510 -0.360 0.000 1.052 43 N CA -1.530 51.373 53.050 -0.246 0.000 0.887 43 N CB 1.727 40.158 38.487 -0.093 0.000 1.323 43 N HN 0.379 nan 8.380 nan 0.000 0.509 44 P HA 0.066 nan 4.420 nan 0.000 0.245 44 P C 0.163 177.114 177.300 -0.583 0.000 1.212 44 P CA 0.523 63.261 63.100 -0.603 0.000 0.774 44 P CB 0.129 31.421 31.700 -0.680 0.000 0.999 45 Y N -0.487 119.714 120.300 -0.166 0.000 2.522 45 Y HA 0.169 4.719 4.550 -0.001 0.000 0.277 45 Y C 1.482 177.343 175.900 -0.065 0.000 1.104 45 Y CA -0.612 57.451 58.100 -0.061 0.000 1.260 45 Y CB -0.301 38.180 38.460 0.035 0.000 1.151 45 Y HN -0.087 nan 8.280 nan 0.000 0.539 46 Q N 2.122 121.966 119.800 0.073 0.000 2.244 46 Q HA 0.038 4.377 4.340 -0.001 0.000 0.278 46 Q C 0.254 176.344 176.000 0.149 0.000 1.093 46 Q CA 0.503 56.355 55.803 0.082 0.000 0.916 46 Q CB 0.430 29.259 28.738 0.151 0.000 1.159 46 Q HN 0.537 nan 8.270 nan 0.000 0.384 47 L N 4.090 125.368 121.223 0.093 0.000 2.446 47 L HA 0.183 4.523 4.340 -0.001 0.000 0.219 47 L C 0.324 177.309 176.870 0.192 0.000 1.116 47 L CA 0.051 54.989 54.840 0.165 0.000 0.844 47 L CB -0.032 42.066 42.059 0.065 0.000 0.970 47 L HN 0.635 nan 8.230 nan 0.000 0.457 48 I N 0.158 120.777 120.570 0.083 0.000 2.297 48 I HA 0.027 4.196 4.170 -0.001 0.000 0.291 48 I C 1.230 177.283 176.117 -0.106 0.000 1.033 48 I CA 0.086 61.377 61.300 -0.016 0.000 1.253 48 I CB 1.550 39.543 38.000 -0.012 0.000 1.396 48 I HN 0.093 nan 8.210 nan 0.000 0.476 49 E N 6.276 126.236 120.200 -0.401 0.000 2.060 49 E HA 0.050 4.400 4.350 -0.001 0.000 0.189 49 E C 0.157 176.603 176.600 -0.256 0.000 0.974 49 E CA 0.855 56.877 56.400 -0.630 0.000 0.808 49 E CB 0.573 29.498 29.700 -1.290 0.000 0.768 49 E HN 0.532 nan 8.360 nan 0.000 0.453 50 K N -1.016 119.273 120.400 -0.185 0.000 2.328 50 K HA 0.360 4.680 4.320 -0.001 0.000 0.246 50 K C -0.492 176.098 176.600 -0.017 0.000 0.955 50 K CA -0.466 55.770 56.287 -0.085 0.000 0.817 50 K CB 2.118 34.559 32.500 -0.099 0.000 1.208 50 K HN 0.149 nan 8.250 nan 0.000 0.432 51 c N 0.495 119.121 118.600 0.044 0.000 4.432 51 c HA -0.119 4.451 4.570 -0.001 0.000 0.294 51 c C 0.520 174.751 174.090 0.235 0.000 1.398 51 c CA -0.405 56.008 56.329 0.141 0.000 1.988 51 c CB -3.002 39.503 42.510 -0.008 0.000 1.251 51 c HN 0.540 nan 8.230 nan 0.000 0.791 52 V N 1.764 121.778 119.914 0.168 0.000 2.450 52 V HA 0.188 4.307 4.120 -0.001 0.000 0.281 52 V C 0.745 176.896 176.094 0.095 0.000 1.019 52 V CA 1.003 63.369 62.300 0.110 0.000 1.062 52 V CB 0.599 32.474 31.823 0.087 0.000 0.979 52 V HN 0.548 nan 8.190 nan 0.000 0.477 53 R N 4.721 125.232 120.500 0.019 0.000 2.483 53 R HA 0.384 4.723 4.340 -0.001 0.000 0.303 53 R C -1.071 175.133 176.300 -0.159 0.000 0.987 53 R CA -0.568 55.434 56.100 -0.163 0.000 0.881 53 R CB 0.923 31.179 30.300 -0.074 0.000 1.177 53 R HN 0.715 nan 8.270 nan 0.000 0.451 54 N N 3.326 121.901 118.700 -0.208 0.000 2.476 54 N HA 0.112 4.851 4.740 -0.001 0.000 0.257 54 N C -1.270 174.229 175.510 -0.018 0.000 0.970 54 N CA -0.412 52.585 53.050 -0.088 0.000 0.938 54 N CB 2.078 40.569 38.487 0.008 0.000 1.144 54 N HN 0.607 nan 8.380 nan 0.000 0.500 55 E N 2.608 122.767 120.200 -0.068 0.000 2.109 55 E HA 0.220 4.570 4.350 -0.001 0.000 0.278 55 E C -1.098 175.513 176.600 0.017 0.000 0.954 55 E CA -0.470 55.930 56.400 0.000 0.000 0.779 55 E CB 0.526 30.205 29.700 -0.034 0.000 1.093 55 E HN 0.332 nan 8.360 nan 0.000 0.401 56 Y N 1.891 122.227 120.300 0.059 0.000 2.341 56 Y HA 0.356 4.905 4.550 -0.001 0.000 0.337 56 Y C 0.084 176.123 175.900 0.231 0.000 1.014 56 Y CA -0.577 57.625 58.100 0.169 0.000 1.111 56 Y CB 2.172 40.731 38.460 0.166 0.000 1.194 56 Y HN 0.332 nan 8.280 nan 0.000 0.462 57 S N 3.626 119.573 115.700 0.411 0.000 2.500 57 S HA 0.490 4.960 4.470 -0.001 0.000 0.301 57 S C -1.576 173.276 174.600 0.420 0.000 1.092 57 S CA -0.631 57.772 58.200 0.338 0.000 1.030 57 S CB 0.819 64.120 63.200 0.169 0.000 1.031 57 S HN 0.440 nan 8.310 nan 0.000 0.483 58 F N 3.837 123.873 119.950 0.143 0.000 2.427 58 F HA 0.426 4.952 4.527 -0.001 0.000 0.346 58 F C 0.526 176.267 175.800 -0.098 0.000 1.120 58 F CA -1.316 56.612 58.000 -0.119 0.000 1.033 58 F CB 1.194 40.046 39.000 -0.247 0.000 1.126 58 F HN 0.635 nan 8.300 nan 0.000 0.462 59 D N 2.330 122.269 120.400 -0.767 0.000 2.395 59 D HA 0.262 4.901 4.640 -0.001 0.000 0.213 59 D C 1.400 177.252 176.300 -0.746 0.000 1.110 59 D CA 0.579 54.248 54.000 -0.551 0.000 0.835 59 D CB 0.375 40.990 40.800 -0.308 0.000 0.965 59 D HN 0.852 nan 8.370 nan 0.000 0.505 60 G N 1.463 109.334 108.800 -1.549 0.000 2.284 60 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.216 60 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.216 60 G C 1.018 175.543 174.900 -0.624 0.000 1.009 60 G CA 0.338 44.874 45.100 -0.939 0.000 0.625 60 G HN 0.543 nan 8.290 nan 0.000 0.501 61 K N -0.027 120.021 120.400 -0.587 0.000 2.502 61 K HA 0.394 4.713 4.320 -0.001 0.000 0.211 61 K C 0.752 177.317 176.600 -0.059 0.000 1.259 61 K CA 0.631 56.804 56.287 -0.190 0.000 0.983 61 K CB 0.528 32.960 32.500 -0.113 0.000 1.054 61 K HN 0.728 nan 8.250 nan 0.000 0.572 62 Q N 0.073 119.758 119.800 -0.192 0.000 2.630 62 Q HA 0.407 4.746 4.340 -0.001 0.000 0.295 62 Q C -1.562 174.443 176.000 0.007 0.000 0.944 62 Q CA -1.011 54.834 55.803 0.070 0.000 0.766 62 Q CB 0.906 29.743 28.738 0.164 0.000 1.471 62 Q HN -0.030 nan 8.270 nan 0.000 0.416 63 F N 0.383 120.552 119.950 0.365 0.000 2.421 63 F HA 0.574 5.100 4.527 -0.001 0.000 0.337 63 F C -0.243 175.656 175.800 0.166 0.000 1.105 63 F CA -0.916 57.299 58.000 0.357 0.000 1.049 63 F CB 2.042 41.351 39.000 0.514 0.000 1.139 63 F HN 0.269 nan 8.300 nan 0.000 0.479 64 V N 4.874 124.949 119.914 0.268 0.000 2.427 64 V HA 0.424 4.543 4.120 -0.001 0.000 0.286 64 V C 0.011 176.118 176.094 0.022 0.000 1.034 64 V CA -0.655 61.703 62.300 0.096 0.000 0.893 64 V CB 1.401 33.255 31.823 0.052 0.000 0.982 64 V HN 0.523 nan 8.190 nan 0.000 0.452 65 I N 4.628 125.120 120.570 -0.129 0.000 2.474 65 I HA 0.514 4.683 4.170 -0.001 0.000 0.294 65 I C -0.240 175.783 176.117 -0.156 0.000 1.005 65 I CA -0.722 60.413 61.300 -0.275 0.000 1.113 65 I CB 1.989 39.690 38.000 -0.498 0.000 1.289 65 I HN 0.453 nan 8.210 nan 0.000 0.436 66 K N 4.128 124.461 120.400 -0.112 0.000 2.425 66 K HA 0.505 4.824 4.320 -0.001 0.000 0.259 66 K C -0.997 175.588 176.600 -0.025 0.000 0.978 66 K CA -0.392 55.872 56.287 -0.037 0.000 0.883 66 K CB 1.825 34.313 32.500 -0.019 0.000 1.110 66 K HN 0.477 nan 8.250 nan 0.000 0.436 67 S N 1.611 117.338 115.700 0.045 0.000 2.451 67 S HA 0.477 4.947 4.470 -0.001 0.000 0.301 67 S C -0.237 174.382 174.600 0.032 0.000 1.116 67 S CA -0.667 57.560 58.200 0.044 0.000 1.093 67 S CB 1.274 64.542 63.200 0.114 0.000 1.017 67 S HN 0.693 nan 8.310 nan 0.000 0.482 68 T N -0.193 114.372 114.554 0.019 0.000 2.864 68 T HA 0.958 5.307 4.350 -0.001 0.000 0.299 68 T C 0.006 174.733 174.700 0.045 0.000 1.166 68 T CA -0.323 61.796 62.100 0.032 0.000 1.007 68 T CB 1.843 70.737 68.868 0.042 0.000 1.219 68 T HN 0.961 nan 8.240 nan 0.000 0.506 69 G N 0.338 109.160 108.800 0.036 0.000 2.368 69 G HA2 0.391 4.350 3.960 -0.001 0.000 0.269 69 G HA3 0.391 4.350 3.960 -0.001 0.000 0.269 69 G C -1.885 173.010 174.900 -0.009 0.000 1.291 69 G CA -0.773 44.344 45.100 0.029 0.000 0.903 69 G HN 0.960 nan 8.290 nan 0.000 0.483 70 I N 1.871 122.416 120.570 -0.042 0.000 2.336 70 I HA 0.586 4.756 4.170 -0.001 0.000 0.292 70 I C 0.992 177.046 176.117 -0.105 0.000 0.991 70 I CA -0.635 60.626 61.300 -0.065 0.000 1.227 70 I CB 1.513 39.466 38.000 -0.078 0.000 1.366 70 I HN 0.794 nan 8.210 nan 0.000 0.466 71 A N 5.138 127.920 122.820 -0.064 0.000 2.310 71 A HA 0.233 4.552 4.320 -0.001 0.000 0.260 71 A C 0.449 177.985 177.584 -0.080 0.000 1.112 71 A CA 0.107 52.120 52.037 -0.041 0.000 0.804 71 A CB 0.026 19.047 19.000 0.035 0.000 1.081 71 A HN 0.723 nan 8.150 nan 0.000 0.499 72 Y N -0.180 120.121 120.300 0.002 0.000 2.497 72 Y HA -0.150 4.400 4.550 -0.001 0.000 0.292 72 Y C 1.785 177.686 175.900 0.002 0.000 1.137 72 Y CA 1.802 59.903 58.100 0.002 0.000 1.285 72 Y CB -0.019 38.442 38.460 0.001 0.000 0.991 72 Y HN 0.772 nan 8.280 nan 0.000 0.556 73 D N -1.862 118.608 120.400 0.115 0.000 2.340 73 D HA 0.115 4.754 4.640 -0.001 0.000 0.220 73 D C 1.825 178.143 176.300 0.031 0.000 1.039 73 D CA 0.825 54.865 54.000 0.068 0.000 0.866 73 D CB -0.080 40.755 40.800 0.058 0.000 0.913 73 D HN 0.282 nan 8.370 nan 0.000 0.523 74 G N -0.152 108.653 108.800 0.008 0.000 2.175 74 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 74 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 74 G C 0.062 174.955 174.900 -0.012 0.000 0.982 74 G CA -0.153 44.941 45.100 -0.011 0.000 0.641 74 G HN 0.400 nan 8.290 nan 0.000 0.527 75 N N 0.291 118.990 118.700 -0.002 0.000 2.508 75 N HA 0.541 5.281 4.740 -0.001 0.000 0.285 75 N C 0.770 176.277 175.510 -0.005 0.000 1.144 75 N CA -0.424 52.626 53.050 -0.000 0.000 0.978 75 N CB 1.051 39.544 38.487 0.010 0.000 1.180 75 N HN 0.276 nan 8.380 nan 0.000 0.484 76 L N 1.296 122.517 121.223 -0.004 0.000 2.483 76 L HA 0.153 4.492 4.340 -0.001 0.000 0.276 76 L C -0.025 176.850 176.870 0.007 0.000 1.213 76 L CA 0.099 54.938 54.840 -0.001 0.000 0.843 76 L CB 0.133 42.193 42.059 0.003 0.000 1.107 76 L HN 0.302 nan 8.230 nan 0.000 0.487 77 L N 3.679 124.908 121.223 0.010 0.000 2.482 77 L HA 0.481 4.820 4.340 -0.001 0.000 0.263 77 L C -0.913 175.969 176.870 0.020 0.000 0.957 77 L CA -0.389 54.460 54.840 0.016 0.000 0.836 77 L CB 1.787 43.855 42.059 0.016 0.000 1.324 77 L HN 0.520 nan 8.230 nan 0.000 0.406 78 K N 4.465 124.880 120.400 0.026 0.000 2.345 78 K HA 0.679 4.998 4.320 -0.001 0.000 0.255 78 K C -1.222 175.405 176.600 0.045 0.000 0.934 78 K CA -0.695 55.612 56.287 0.033 0.000 0.801 78 K CB 1.350 33.868 32.500 0.030 0.000 1.137 78 K HN 0.711 nan 8.250 nan 0.000 0.424 79 R N 2.993 123.534 120.500 0.070 0.000 2.534 79 R HA 0.323 4.662 4.340 -0.001 0.000 0.301 79 R C -0.819 175.593 176.300 0.187 0.000 0.961 79 R CA -1.057 55.120 56.100 0.128 0.000 0.871 79 R CB 1.457 31.815 30.300 0.096 0.000 1.170 79 R HN 0.619 nan 8.270 nan 0.000 0.446 80 N N 1.043 119.829 118.700 0.143 0.000 2.434 80 N HA 0.314 5.053 4.740 -0.001 0.000 0.272 80 N C -0.240 175.205 175.510 -0.109 0.000 1.040 80 N CA 0.093 53.163 53.050 0.033 0.000 0.956 80 N CB 2.061 40.554 38.487 0.010 0.000 1.108 80 N HN 0.739 nan 8.380 nan 0.000 0.481 81 G N 0.828 109.387 108.800 -0.402 0.000 2.714 81 G HA2 0.679 4.639 3.960 -0.001 0.000 0.292 81 G HA3 0.679 4.639 3.960 -0.001 0.000 0.292 81 G C -0.938 173.707 174.900 -0.426 0.000 1.308 81 G CA -0.490 44.056 45.100 -0.923 0.000 0.964 81 G HN 0.351 nan 8.290 nan 0.000 0.484 82 K N -0.822 119.373 120.400 -0.343 0.000 2.502 82 K HA 0.561 4.880 4.320 -0.001 0.000 0.257 82 K C -1.946 174.645 176.600 -0.016 0.000 0.938 82 K CA -0.756 55.517 56.287 -0.025 0.000 0.819 82 K CB 2.857 35.469 32.500 0.186 0.000 1.333 82 K HN 0.281 nan 8.250 nan 0.000 0.434 83 L N 3.604 124.936 121.223 0.182 0.000 2.404 83 L HA 0.521 4.860 4.340 -0.001 0.000 0.272 83 L C -1.833 175.235 176.870 0.330 0.000 0.980 83 L CA -0.285 54.654 54.840 0.165 0.000 0.836 83 L CB 0.955 43.214 42.059 0.334 0.000 1.238 83 L HN 0.632 nan 8.230 nan 0.000 0.408 84 Y N 2.843 123.292 120.300 0.248 0.000 2.625 84 Y HA 0.860 5.409 4.550 -0.001 0.000 0.338 84 Y C -2.904 173.139 175.900 0.238 0.000 1.123 84 Y CA -3.357 54.877 58.100 0.223 0.000 1.046 84 Y CB 0.419 38.957 38.460 0.129 0.000 1.299 84 Y HN 0.386 nan 8.280 nan 0.000 0.464 85 P HA -0.027 nan 4.420 nan 0.000 0.266 85 P C -0.230 177.222 177.300 0.253 0.000 1.195 85 P CA 0.013 63.348 63.100 0.390 0.000 0.768 85 P CB 0.517 32.459 31.700 0.404 0.000 0.838 86 N N 4.605 123.331 118.700 0.043 0.000 2.359 86 N HA -0.067 4.672 4.740 -0.001 0.000 0.261 86 N C -1.436 174.095 175.510 0.036 0.000 1.267 86 N CA -0.753 52.296 53.050 -0.001 0.000 0.864 86 N CB 0.334 38.633 38.487 -0.313 0.000 1.063 86 N HN 0.187 nan 8.380 nan 0.000 0.474 87 P HA -0.060 nan 4.420 nan 0.000 0.223 87 P C 0.278 177.404 177.300 -0.290 0.000 1.144 87 P CA 1.160 64.184 63.100 -0.127 0.000 0.783 87 P CB 0.010 31.578 31.700 -0.219 0.000 0.771 88 F N -1.794 118.134 119.950 -0.037 0.000 2.765 88 F HA 0.330 4.856 4.527 -0.001 0.000 0.302 88 F C 1.797 177.543 175.800 -0.089 0.000 1.111 88 F CA 0.604 58.573 58.000 -0.051 0.000 1.359 88 F CB -0.535 38.437 39.000 -0.046 0.000 1.097 88 F HN -0.033 nan 8.300 nan 0.000 0.577 89 G N 0.382 109.178 108.800 -0.007 0.000 2.143 89 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 89 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 89 G C 0.113 174.887 174.900 -0.209 0.000 0.981 89 G CA -0.277 44.770 45.100 -0.088 0.000 0.665 89 G HN 0.385 nan 8.290 nan 0.000 0.528 90 E N 1.164 121.211 120.200 -0.255 0.000 2.398 90 E HA 0.262 4.612 4.350 -0.001 0.000 0.263 90 E C -1.870 174.303 176.600 -0.710 0.000 1.046 90 E CA -1.119 55.044 56.400 -0.395 0.000 0.908 90 E CB 0.896 30.342 29.700 -0.423 0.000 0.963 90 E HN 0.158 nan 8.360 nan 0.000 0.431 91 P HA -0.002 nan 4.420 nan 0.000 0.225 91 P C -1.119 175.819 177.300 -0.603 0.000 1.768 91 P CA 0.593 63.099 63.100 -0.990 0.000 0.943 91 P CB -0.313 31.105 31.700 -0.469 0.000 1.936 92 H N -0.706 117.999 119.070 -0.608 0.000 2.981 92 H HA 0.442 4.998 4.556 -0.001 0.000 0.327 92 H C -1.494 173.864 175.328 0.050 0.000 1.342 92 H CA -1.173 54.831 56.048 -0.073 0.000 1.123 92 H CB 0.342 30.107 29.762 0.004 0.000 1.851 92 H HN -0.135 nan 8.280 nan 0.000 0.531 93 L N 0.984 122.460 121.223 0.422 0.000 2.360 93 L HA 0.394 4.734 4.340 -0.001 0.000 0.271 93 L C 0.183 177.170 176.870 0.195 0.000 1.057 93 L CA -0.858 54.163 54.840 0.302 0.000 0.803 93 L CB 1.767 43.985 42.059 0.266 0.000 1.207 93 L HN 0.524 nan 8.230 nan 0.000 0.445 94 S N 2.065 117.750 115.700 -0.024 0.000 2.442 94 S HA 0.439 4.908 4.470 -0.001 0.000 0.297 94 S C -0.450 173.959 174.600 -0.318 0.000 1.131 94 S CA -0.406 57.692 58.200 -0.170 0.000 1.092 94 S CB 1.272 64.269 63.200 -0.338 0.000 0.998 94 S HN 0.343 nan 8.310 nan 0.000 0.478 95 I N 3.494 123.982 120.570 -0.136 0.000 2.331 95 I HA 0.454 4.624 4.170 -0.001 0.000 0.292 95 I C -0.712 175.334 176.117 -0.118 0.000 0.998 95 I CA -0.198 61.033 61.300 -0.115 0.000 1.267 95 I CB 0.769 38.773 38.000 0.008 0.000 1.386 95 I HN 0.420 nan 8.210 nan 0.000 0.476 96 D N 6.141 126.431 120.400 -0.184 0.000 2.646 96 D HA 0.380 5.019 4.640 -0.001 0.000 0.245 96 D C -1.778 174.402 176.300 -0.199 0.000 1.099 96 D CA -0.120 53.823 54.000 -0.094 0.000 0.849 96 D CB 1.109 41.936 40.800 0.044 0.000 1.448 96 D HN 0.343 nan 8.370 nan 0.000 0.489 97 Y N 0.717 120.937 120.300 -0.134 0.000 2.499 97 Y HA 0.262 4.812 4.550 -0.001 0.000 0.347 97 Y C 0.725 176.579 175.900 -0.077 0.000 0.987 97 Y CA -0.838 57.194 58.100 -0.113 0.000 1.044 97 Y CB 1.639 39.997 38.460 -0.169 0.000 1.245 97 Y HN 0.194 nan 8.280 nan 0.000 0.461 98 E N 2.939 123.196 120.200 0.096 0.000 2.452 98 E HA -0.076 4.273 4.350 -0.001 0.000 0.261 98 E C -0.224 176.417 176.600 0.069 0.000 0.987 98 E CA 0.582 57.022 56.400 0.067 0.000 0.926 98 E CB 0.170 29.906 29.700 0.059 0.000 0.934 98 E HN 0.675 nan 8.360 nan 0.000 0.452 99 N N 0.579 119.311 118.700 0.054 0.000 2.800 99 N HA -0.187 4.553 4.740 -0.001 0.000 0.250 99 N C -0.513 175.028 175.510 0.051 0.000 1.078 99 N CA 1.308 54.390 53.050 0.053 0.000 0.804 99 N CB -1.124 37.392 38.487 0.049 0.000 1.135 99 N HN 0.353 nan 8.380 nan 0.000 0.565 100 S N -1.463 114.254 115.700 0.029 0.000 2.998 100 S HA 0.836 5.305 4.470 -0.001 0.000 0.321 100 S C -0.992 173.610 174.600 0.003 0.000 1.171 100 S CA -0.699 57.480 58.200 -0.035 0.000 0.882 100 S CB 0.840 63.876 63.200 -0.274 0.000 1.301 100 S HN 0.166 nan 8.310 nan 0.000 0.629 101 F N 0.414 120.369 119.950 0.008 0.000 2.535 101 F HA 0.982 5.508 4.527 -0.001 0.000 0.367 101 F C -0.109 175.702 175.800 0.018 0.000 1.096 101 F CA -1.053 56.947 58.000 -0.001 0.000 1.088 101 F CB 0.463 39.422 39.000 -0.068 0.000 1.387 101 F HN 0.585 nan 8.300 nan 0.000 0.494 102 A N 0.368 123.347 122.820 0.266 0.000 2.365 102 A HA 0.919 5.238 4.320 -0.001 0.000 0.318 102 A C -1.081 176.645 177.584 0.238 0.000 1.091 102 A CA -0.328 51.800 52.037 0.151 0.000 0.763 102 A CB 0.894 19.970 19.000 0.126 0.000 1.248 102 A HN 1.504 nan 8.150 nan 0.000 0.442 103 A N 2.328 125.240 122.820 0.152 0.000 2.469 103 A HA 0.956 5.276 4.320 -0.001 0.000 0.299 103 A C -3.088 174.550 177.584 0.090 0.000 1.098 103 A CA -1.888 50.236 52.037 0.145 0.000 0.737 103 A CB 1.234 20.339 19.000 0.175 0.000 1.312 103 A HN 0.556 nan 8.150 nan 0.000 0.414 104 P HA 0.408 nan 4.420 nan 0.000 0.271 104 P C -1.104 176.191 177.300 -0.009 0.000 1.216 104 P CA 0.026 63.127 63.100 0.002 0.000 0.776 104 P CB 0.752 32.280 31.700 -0.287 0.000 0.881 105 L N 4.134 125.379 121.223 0.038 0.000 2.441 105 L HA 0.384 4.724 4.340 -0.001 0.000 0.270 105 L C -1.130 175.783 176.870 0.072 0.000 0.973 105 L CA -0.667 54.200 54.840 0.045 0.000 0.842 105 L CB 2.054 44.133 42.059 0.033 0.000 1.239 105 L HN 0.046 nan 8.230 nan 0.000 0.406 106 V N 6.015 125.976 119.914 0.079 0.000 2.483 106 V HA 0.464 4.583 4.120 -0.001 0.000 0.295 106 V C 0.185 176.304 176.094 0.041 0.000 1.035 106 V CA -0.481 61.879 62.300 0.100 0.000 0.896 106 V CB 1.904 33.811 31.823 0.140 0.000 0.986 106 V HN 0.565 nan 8.190 nan 0.000 0.447 107 I N 5.124 125.669 120.570 -0.041 0.000 2.281 107 I HA 0.111 4.281 4.170 -0.001 0.000 0.293 107 I C 0.905 176.957 176.117 -0.108 0.000 1.085 107 I CA -0.238 60.972 61.300 -0.150 0.000 1.257 107 I CB 1.115 38.926 38.000 -0.315 0.000 1.430 107 I HN 0.533 nan 8.210 nan 0.000 0.489 108 L N 4.962 126.124 121.223 -0.102 0.000 2.093 108 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 108 L C 0.829 177.608 176.870 -0.151 0.000 1.085 108 L CA 1.688 56.439 54.840 -0.148 0.000 0.755 108 L CB -0.348 41.530 42.059 -0.301 0.000 0.904 108 L HN 0.634 nan 8.230 nan 0.000 0.435 109 E N -2.218 117.889 120.200 -0.155 0.000 2.378 109 E HA 0.365 4.714 4.350 -0.001 0.000 0.283 109 E C -1.363 175.108 176.600 -0.215 0.000 0.979 109 E CA -0.278 56.051 56.400 -0.119 0.000 0.795 109 E CB 1.544 31.241 29.700 -0.006 0.000 1.221 109 E HN -0.145 nan 8.360 nan 0.000 0.428 110 T N 1.283 115.613 114.554 -0.373 0.000 2.942 110 T HA 0.207 4.556 4.350 -0.001 0.000 0.327 110 T C -1.188 173.077 174.700 -0.724 0.000 1.360 110 T CA -0.343 61.331 62.100 -0.709 0.000 1.055 110 T CB 1.120 69.566 68.868 -0.704 0.000 1.261 110 T HN 0.585 nan 8.240 nan 0.000 0.485 111 D N 1.861 121.754 120.400 -0.845 0.000 2.395 111 D HA 0.119 4.758 4.640 -0.001 0.000 0.213 111 D C 0.816 177.081 176.300 -0.058 0.000 1.110 111 D CA -0.037 53.772 54.000 -0.318 0.000 0.835 111 D CB -0.373 40.347 40.800 -0.134 0.000 0.965 111 D HN 0.726 nan 8.370 nan 0.000 0.505 112 Y N 0.249 120.535 120.300 -0.024 0.000 3.049 112 Y HA -0.396 4.154 4.550 -0.001 0.000 0.478 112 Y C 2.069 177.935 175.900 -0.056 0.000 1.177 112 Y CA 1.929 60.089 58.100 0.099 0.000 2.663 112 Y CB -1.839 36.650 38.460 0.048 0.000 0.854 112 Y HN 0.291 nan 8.280 nan 0.000 0.525 113 S N -1.142 114.567 115.700 0.015 0.000 2.511 113 S HA 0.246 4.715 4.470 -0.001 0.000 0.214 113 S C 0.911 175.408 174.600 -0.172 0.000 0.997 113 S CA 0.660 58.797 58.200 -0.105 0.000 0.908 113 S CB 0.214 63.384 63.200 -0.050 0.000 0.803 113 S HN 0.660 nan 8.310 nan 0.000 0.504 114 N N -0.154 118.448 118.700 -0.163 0.000 2.559 114 N HA 0.278 5.018 4.740 -0.001 0.000 0.247 114 N C -0.421 175.116 175.510 0.045 0.000 1.063 114 N CA -0.004 52.906 53.050 -0.233 0.000 0.876 114 N CB 0.530 38.577 38.487 -0.733 0.000 1.608 114 N HN 0.627 nan 8.380 nan 0.000 0.467 115 Y N -0.910 119.420 120.300 0.049 0.000 2.597 115 Y HA 0.883 5.432 4.550 -0.001 0.000 0.340 115 Y C -1.884 174.092 175.900 0.127 0.000 1.097 115 Y CA -1.836 56.370 58.100 0.176 0.000 1.037 115 Y CB 1.263 39.733 38.460 0.017 0.000 1.305 115 Y HN -0.057 nan 8.280 nan 0.000 0.463 116 A N 0.923 123.754 122.820 0.019 0.000 2.486 116 A HA 0.710 5.030 4.320 -0.001 0.000 0.300 116 A C -1.762 175.821 177.584 -0.002 0.000 1.048 116 A CA -0.728 51.158 52.037 -0.252 0.000 0.696 116 A CB 0.884 19.456 19.000 -0.712 0.000 1.278 116 A HN 0.996 nan 8.150 nan 0.000 0.405 117 c N 2.670 121.276 118.600 0.010 0.000 2.281 117 c HA 0.693 5.262 4.570 -0.001 0.000 0.323 117 c C 0.009 174.142 174.090 0.072 0.000 1.270 117 c CA -0.593 55.815 56.329 0.132 0.000 1.559 117 c CB -0.980 41.505 42.510 -0.042 0.000 2.239 117 c HN 0.695 nan 8.230 nan 0.000 0.488 118 L N 3.122 124.506 121.223 0.269 0.000 2.334 118 L HA 0.633 4.972 4.340 -0.001 0.000 0.273 118 L C -0.834 176.397 176.870 0.603 0.000 1.013 118 L CA -0.663 54.304 54.840 0.212 0.000 0.816 118 L CB 1.485 43.468 42.059 -0.127 0.000 1.278 118 L HN 0.585 nan 8.230 nan 0.000 0.431 119 Y N 1.260 121.736 120.300 0.293 0.000 2.433 119 Y HA 0.530 5.080 4.550 -0.001 0.000 0.337 119 Y C -0.741 175.297 175.900 0.229 0.000 1.026 119 Y CA -0.641 57.657 58.100 0.331 0.000 1.037 119 Y CB 2.302 40.927 38.460 0.275 0.000 1.245 119 Y HN 0.517 nan 8.280 nan 0.000 0.443 120 S N 5.086 120.631 115.700 -0.258 0.000 2.538 120 S HA 0.798 5.268 4.470 -0.001 0.000 0.288 120 S C -1.673 172.639 174.600 -0.480 0.000 1.108 120 S CA -0.367 57.710 58.200 -0.204 0.000 0.971 120 S CB 0.881 64.167 63.200 0.144 0.000 1.041 120 S HN 0.868 nan 8.310 nan 0.000 0.483 121 c N 5.208 123.594 118.600 -0.357 0.000 2.783 121 c HA 0.837 5.407 4.570 -0.001 0.000 0.312 121 c C -1.221 172.783 174.090 -0.142 0.000 1.182 121 c CA -0.590 55.576 56.329 -0.271 0.000 1.432 121 c CB 0.594 42.946 42.510 -0.263 0.000 1.933 121 c HN 0.961 nan 8.230 nan 0.000 0.473 122 I N 4.199 124.689 120.570 -0.134 0.000 2.569 122 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 122 I C -1.049 174.884 176.117 -0.307 0.000 1.088 122 I CA 0.124 61.307 61.300 -0.194 0.000 1.047 122 I CB 1.675 39.559 38.000 -0.193 0.000 1.237 122 I HN 0.604 nan 8.210 nan 0.000 0.421 123 D N 6.960 127.218 120.400 -0.237 0.000 2.225 123 D HA 0.235 4.874 4.640 -0.001 0.000 0.248 123 D C -0.802 175.352 176.300 -0.242 0.000 1.096 123 D CA 0.332 54.203 54.000 -0.215 0.000 0.863 123 D CB 1.003 41.736 40.800 -0.111 0.000 1.156 123 D HN 0.374 nan 8.370 nan 0.000 0.450 124 Y N 0.932 121.171 120.300 -0.103 0.000 2.344 124 Y HA 0.033 4.583 4.550 -0.001 0.000 0.330 124 Y C 1.865 177.688 175.900 -0.128 0.000 1.330 124 Y CA -0.874 57.131 58.100 -0.159 0.000 1.479 124 Y CB 0.564 38.732 38.460 -0.487 0.000 1.428 124 Y HN 0.298 nan 8.280 nan 0.000 0.544 125 N N 0.224 119.031 118.700 0.179 0.000 2.398 125 N HA -0.058 4.682 4.740 -0.001 0.000 0.188 125 N C -0.318 175.317 175.510 0.208 0.000 1.122 125 N CA 0.236 53.382 53.050 0.160 0.000 0.866 125 N CB -0.628 37.966 38.487 0.177 0.000 0.970 125 N HN 0.591 nan 8.380 nan 0.000 0.462 126 F N -2.957 117.103 119.950 0.182 0.000 2.805 126 F HA 0.679 5.206 4.527 -0.000 0.000 0.317 126 F C 1.017 176.980 175.800 0.271 0.000 1.146 126 F CA -0.809 57.292 58.000 0.169 0.000 1.265 126 F CB 0.269 39.327 39.000 0.096 0.000 0.992 126 F HN -0.002 nan 8.300 nan 0.000 0.511 127 G N 0.011 108.849 108.800 0.062 0.000 2.137 127 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.237 127 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.237 127 G C -0.509 174.327 174.900 -0.107 0.000 1.002 127 G CA 0.303 45.412 45.100 0.015 0.000 0.702 127 G HN 0.554 nan 8.290 nan 0.000 0.515 128 Y N -0.746 119.408 120.300 -0.243 0.000 2.634 128 Y HA 0.728 5.277 4.550 -0.001 0.000 0.340 128 Y C 0.550 176.427 175.900 -0.038 0.000 1.058 128 Y CA -0.535 57.481 58.100 -0.139 0.000 1.081 128 Y CB 1.803 40.141 38.460 -0.203 0.000 1.295 128 Y HN 0.477 nan 8.280 nan 0.000 0.487 129 H N -2.369 116.751 119.070 0.084 0.000 2.946 129 H HA 0.840 5.395 4.556 -0.001 0.000 0.365 129 H C -1.589 173.725 175.328 -0.023 0.000 1.197 129 H CA -1.207 54.766 56.048 -0.126 0.000 1.131 129 H CB 1.910 31.590 29.762 -0.137 0.000 1.849 129 H HN 0.358 nan 8.280 nan 0.000 0.555 130 S N 0.965 116.575 115.700 -0.149 0.000 2.502 130 S HA 0.349 4.818 4.470 -0.001 0.000 0.304 130 S C -1.415 173.024 174.600 -0.268 0.000 1.097 130 S CA -0.820 57.316 58.200 -0.106 0.000 1.045 130 S CB 1.036 64.362 63.200 0.210 0.000 1.019 130 S HN 0.792 nan 8.310 nan 0.000 0.481 131 D N 0.471 120.559 120.400 -0.519 0.000 2.547 131 D HA 0.639 5.278 4.640 -0.001 0.000 0.231 131 D C -1.280 174.358 176.300 -1.104 0.000 1.099 131 D CA -0.651 52.983 54.000 -0.610 0.000 0.901 131 D CB 0.551 41.230 40.800 -0.200 0.000 1.478 131 D HN 0.322 nan 8.370 nan 0.000 0.471 132 F N 0.107 119.942 119.950 -0.191 0.000 2.579 132 F HA 0.508 5.034 4.527 -0.001 0.000 0.325 132 F C -0.241 175.388 175.800 -0.285 0.000 1.162 132 F CA -0.670 57.170 58.000 -0.266 0.000 0.946 132 F CB 2.473 41.394 39.000 -0.131 0.000 1.211 132 F HN 0.168 nan 8.300 nan 0.000 0.447 133 S N 2.912 118.386 115.700 -0.376 0.000 2.568 133 S HA 0.831 5.301 4.470 -0.001 0.000 0.302 133 S C -1.213 173.129 174.600 -0.429 0.000 1.082 133 S CA -0.731 57.340 58.200 -0.216 0.000 1.009 133 S CB 1.517 64.398 63.200 -0.531 0.000 1.069 133 S HN 0.391 nan 8.310 nan 0.000 0.500 134 F N 0.701 120.850 119.950 0.332 0.000 2.601 134 F HA 0.578 5.105 4.527 -0.001 0.000 0.309 134 F C -0.514 175.546 175.800 0.434 0.000 1.089 134 F CA -0.894 57.337 58.000 0.385 0.000 0.940 134 F CB 1.240 40.363 39.000 0.205 0.000 1.273 134 F HN 0.293 nan 8.300 nan 0.000 0.450 135 I N 2.970 123.925 120.570 0.642 0.000 2.355 135 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 135 I C -0.992 175.547 176.117 0.702 0.000 0.999 135 I CA -0.311 61.302 61.300 0.522 0.000 1.163 135 I CB 1.208 39.428 38.000 0.367 0.000 1.316 135 I HN 0.494 nan 8.210 nan 0.000 0.454 136 F N 3.668 123.776 119.950 0.263 0.000 2.458 136 F HA 0.517 5.043 4.527 -0.001 0.000 0.330 136 F C 0.555 176.568 175.800 0.356 0.000 1.082 136 F CA -0.685 57.459 58.000 0.239 0.000 0.995 136 F CB 2.179 41.103 39.000 -0.128 0.000 1.170 136 F HN 0.356 nan 8.300 nan 0.000 0.478 137 S N 1.702 117.760 115.700 0.597 0.000 2.570 137 S HA 0.402 4.871 4.470 -0.001 0.000 0.286 137 S C 0.492 175.350 174.600 0.431 0.000 1.099 137 S CA -0.888 57.592 58.200 0.467 0.000 0.913 137 S CB 1.615 64.983 63.200 0.280 0.000 1.085 137 S HN 0.606 nan 8.310 nan 0.000 0.480 138 R N 1.381 121.967 120.500 0.143 0.000 2.323 138 R HA 0.153 4.493 4.340 -0.001 0.000 0.198 138 R C 0.639 176.988 176.300 0.081 0.000 0.988 138 R CA 0.379 56.426 56.100 -0.088 0.000 1.041 138 R CB -0.854 29.258 30.300 -0.313 0.000 0.926 138 R HN 0.741 nan 8.270 nan 0.000 0.476 139 S N -2.620 113.118 115.700 0.064 0.000 2.732 139 S HA 0.621 5.090 4.470 -0.001 0.000 0.293 139 S C 0.849 175.239 174.600 -0.349 0.000 1.159 139 S CA -0.329 57.763 58.200 -0.181 0.000 0.847 139 S CB 1.761 64.893 63.200 -0.113 0.000 1.169 139 S HN -0.044 nan 8.310 nan 0.000 0.501 140 A N 0.918 123.426 122.820 -0.519 0.000 1.933 140 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 140 A C 0.892 178.494 177.584 0.030 0.000 1.175 140 A CA 0.856 52.703 52.037 -0.317 0.000 0.628 140 A CB -0.885 18.008 19.000 -0.179 0.000 0.814 140 A HN 0.756 nan 8.150 nan 0.000 0.444 141 N N -1.270 117.457 118.700 0.046 0.000 2.485 141 N HA 0.569 5.308 4.740 -0.001 0.000 0.280 141 N C -1.454 174.112 175.510 0.094 0.000 1.205 141 N CA -0.360 52.782 53.050 0.153 0.000 0.959 141 N CB 1.786 40.333 38.487 0.099 0.000 1.206 141 N HN 0.185 nan 8.380 nan 0.000 0.545 142 L N 0.700 121.924 121.223 0.002 0.000 2.476 142 L HA 0.520 4.860 4.340 -0.001 0.000 0.269 142 L C -0.666 176.118 176.870 -0.144 0.000 0.965 142 L CA -0.532 54.195 54.840 -0.189 0.000 0.845 142 L CB 1.370 43.055 42.059 -0.622 0.000 1.259 142 L HN 0.669 nan 8.230 nan 0.000 0.403 143 A N 2.877 125.721 122.820 0.039 0.000 2.483 143 A HA 0.159 4.478 4.320 -0.001 0.000 0.238 143 A C 1.050 178.568 177.584 -0.109 0.000 1.070 143 A CA 0.611 52.643 52.037 -0.008 0.000 0.770 143 A CB -0.014 18.989 19.000 0.004 0.000 1.008 143 A HN 0.991 nan 8.150 nan 0.000 0.497 144 D N 0.798 121.135 120.400 -0.104 0.000 2.172 144 D HA -0.309 4.330 4.640 -0.001 0.000 0.196 144 D C 1.868 178.052 176.300 -0.193 0.000 0.999 144 D CA 2.197 56.129 54.000 -0.113 0.000 0.856 144 D CB -0.032 40.729 40.800 -0.064 0.000 0.934 144 D HN 0.778 nan 8.370 nan 0.000 0.453 145 Q N -1.002 118.619 119.800 -0.298 0.000 2.124 145 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 145 Q C 1.687 177.386 176.000 -0.501 0.000 0.977 145 Q CA 1.388 56.938 55.803 -0.422 0.000 0.850 145 Q CB -0.717 27.688 28.738 -0.555 0.000 0.901 145 Q HN 0.542 nan 8.270 nan 0.000 0.429 146 Y N 0.701 120.850 120.300 -0.252 0.000 2.269 146 Y HA -0.057 4.493 4.550 -0.001 0.000 0.294 146 Y C 2.577 178.200 175.900 -0.461 0.000 1.120 146 Y CA 0.509 58.333 58.100 -0.460 0.000 1.159 146 Y CB 0.042 38.295 38.460 -0.345 0.000 1.024 146 Y HN -0.090 nan 8.280 nan 0.000 0.532 147 V N 0.825 120.616 119.914 -0.206 0.000 2.324 147 V HA -0.360 3.759 4.120 -0.001 0.000 0.250 147 V C 2.114 178.121 176.094 -0.144 0.000 1.060 147 V CA 1.990 64.176 62.300 -0.189 0.000 1.042 147 V CB -0.568 31.159 31.823 -0.160 0.000 0.650 147 V HN 0.390 nan 8.190 nan 0.000 0.450 148 K N -0.216 120.095 120.400 -0.148 0.000 2.147 148 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 148 K C 2.238 178.769 176.600 -0.114 0.000 1.049 148 K CA 1.225 57.447 56.287 -0.109 0.000 0.936 148 K CB -0.184 32.251 32.500 -0.108 0.000 0.722 148 K HN 0.486 nan 8.250 nan 0.000 0.446 149 K N 0.273 120.559 120.400 -0.191 0.000 2.025 149 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 149 K C 2.301 178.828 176.600 -0.121 0.000 1.049 149 K CA 1.377 57.553 56.287 -0.184 0.000 0.933 149 K CB -0.198 32.094 32.500 -0.347 0.000 0.714 149 K HN 0.157 nan 8.250 nan 0.000 0.438 150 c N 1.173 119.702 118.600 -0.118 0.000 2.429 150 c HA -0.085 4.485 4.570 -0.001 0.000 0.277 150 c C 2.627 176.791 174.090 0.124 0.000 1.262 150 c CA 0.602 56.940 56.329 0.016 0.000 1.733 150 c CB -0.624 41.969 42.510 0.139 0.000 2.010 150 c HN 0.569 nan 8.230 nan 0.000 0.483 151 E N 0.992 121.236 120.200 0.073 0.000 2.085 151 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 151 E C 2.179 178.845 176.600 0.110 0.000 0.994 151 E CA 1.511 57.983 56.400 0.119 0.000 0.801 151 E CB -0.162 29.562 29.700 0.040 0.000 0.743 151 E HN 0.610 nan 8.360 nan 0.000 0.453 152 A N 1.052 123.888 122.820 0.028 0.000 1.898 152 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 152 A C 2.385 179.957 177.584 -0.020 0.000 1.181 152 A CA 1.698 53.738 52.037 0.005 0.000 0.620 152 A CB -0.711 18.277 19.000 -0.021 0.000 0.819 152 A HN 0.416 nan 8.150 nan 0.000 0.442 153 A N -1.130 121.640 122.820 -0.083 0.000 1.933 153 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 153 A C 1.993 179.428 177.584 -0.249 0.000 1.175 153 A CA 1.419 53.334 52.037 -0.203 0.000 0.628 153 A CB -0.736 18.070 19.000 -0.324 0.000 0.814 153 A HN 0.498 nan 8.150 nan 0.000 0.444 154 F N 0.003 119.956 119.950 0.006 0.000 2.163 154 F HA -0.080 4.447 4.527 -0.001 0.000 0.297 154 F C 2.380 178.177 175.800 -0.005 0.000 1.094 154 F CA 1.511 59.519 58.000 0.013 0.000 1.290 154 F CB -0.074 39.029 39.000 0.171 0.000 1.017 154 F HN 0.077 nan 8.300 nan 0.000 0.483 155 K N 0.023 120.527 120.400 0.173 0.000 2.097 155 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 155 K C 1.661 178.282 176.600 0.035 0.000 1.049 155 K CA 1.476 57.821 56.287 0.097 0.000 0.933 155 K CB -0.403 32.144 32.500 0.077 0.000 0.717 155 K HN 0.123 nan 8.250 nan 0.000 0.442 156 N N 1.667 120.366 118.700 -0.002 0.000 2.364 156 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 156 N C 1.224 176.703 175.510 -0.051 0.000 1.022 156 N CA 0.789 53.819 53.050 -0.033 0.000 0.883 156 N CB 0.042 38.495 38.487 -0.056 0.000 0.965 156 N HN 0.300 nan 8.380 nan 0.000 0.438 157 I N -4.722 115.809 120.570 -0.066 0.000 3.877 157 I HA 0.401 4.571 4.170 -0.001 0.000 0.332 157 I C 0.082 176.172 176.117 -0.045 0.000 1.525 157 I CA -0.292 60.951 61.300 -0.095 0.000 1.146 157 I CB -0.179 37.690 38.000 -0.217 0.000 1.137 157 I HN -0.156 nan 8.210 nan 0.000 0.424 158 N N 0.746 119.447 118.700 0.001 0.000 2.818 158 N HA -0.146 4.594 4.740 -0.001 0.000 0.250 158 N C -0.670 174.876 175.510 0.060 0.000 1.108 158 N CA 0.733 53.799 53.050 0.028 0.000 0.745 158 N CB -1.310 37.186 38.487 0.016 0.000 1.104 158 N HN 0.353 nan 8.380 nan 0.000 0.557 159 V N 0.943 120.908 119.914 0.084 0.000 2.432 159 V HA 0.184 4.303 4.120 -0.001 0.000 0.275 159 V C 0.483 176.634 176.094 0.094 0.000 1.043 159 V CA -0.704 61.658 62.300 0.104 0.000 0.925 159 V CB 1.499 33.416 31.823 0.157 0.000 0.985 159 V HN 0.217 nan 8.190 nan 0.000 0.466 160 D N 3.829 124.259 120.400 0.050 0.000 2.342 160 D HA 0.022 4.661 4.640 -0.001 0.000 0.260 160 D C 1.465 177.797 176.300 0.053 0.000 1.278 160 D CA 0.251 54.279 54.000 0.046 0.000 0.910 160 D CB 1.373 42.184 40.800 0.018 0.000 1.079 160 D HN 0.746 nan 8.370 nan 0.000 0.496 161 T N -0.531 114.106 114.554 0.138 0.000 3.072 161 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 161 T C 1.741 176.584 174.700 0.239 0.000 1.127 161 T CA 1.125 63.389 62.100 0.275 0.000 1.107 161 T CB -0.487 68.567 68.868 0.310 0.000 0.910 161 T HN 0.410 nan 8.240 nan 0.000 0.513 162 T N 0.071 114.697 114.554 0.120 0.000 3.025 162 T HA -0.017 4.333 4.350 -0.001 0.000 0.270 162 T C 1.888 176.620 174.700 0.053 0.000 1.126 162 T CA 0.427 62.580 62.100 0.089 0.000 1.105 162 T CB -0.505 68.395 68.868 0.053 0.000 0.884 162 T HN 0.453 nan 8.240 nan 0.000 0.522 163 R N -0.586 119.907 120.500 -0.011 0.000 2.235 163 R HA 0.225 4.564 4.340 -0.001 0.000 0.213 163 R C -0.087 176.110 176.300 -0.172 0.000 1.059 163 R CA 0.105 56.135 56.100 -0.117 0.000 0.997 163 R CB -0.237 29.933 30.300 -0.216 0.000 0.884 163 R HN 0.387 nan 8.270 nan 0.000 0.462 164 F N 0.316 120.237 119.950 -0.049 0.000 2.518 164 F HA 0.082 4.609 4.527 -0.001 0.000 0.359 164 F C 0.441 176.227 175.800 -0.023 0.000 1.118 164 F CA 0.044 58.015 58.000 -0.047 0.000 1.287 164 F CB 0.767 39.751 39.000 -0.026 0.000 1.132 164 F HN -0.329 nan 8.300 nan 0.000 0.587 165 V N 3.759 123.775 119.914 0.169 0.000 2.588 165 V HA 0.265 4.384 4.120 -0.001 0.000 0.304 165 V C -0.172 175.951 176.094 0.049 0.000 1.042 165 V CA -1.491 60.858 62.300 0.082 0.000 0.877 165 V CB 1.849 33.700 31.823 0.046 0.000 0.996 165 V HN 0.591 nan 8.190 nan 0.000 0.425 166 K N 1.978 122.353 120.400 -0.042 0.000 2.326 166 K HA 0.351 4.670 4.320 -0.001 0.000 0.275 166 K C -0.091 176.442 176.600 -0.111 0.000 1.018 166 K CA -0.046 56.127 56.287 -0.190 0.000 0.962 166 K CB 0.667 33.016 32.500 -0.253 0.000 0.953 166 K HN 0.793 nan 8.250 nan 0.000 0.475 167 T N 2.515 116.996 114.554 -0.121 0.000 2.875 167 T HA 0.169 4.519 4.350 -0.001 0.000 0.284 167 T C -0.500 174.178 174.700 -0.038 0.000 0.995 167 T CA -0.738 61.345 62.100 -0.029 0.000 1.060 167 T CB 1.305 70.204 68.868 0.052 0.000 0.967 167 T HN 0.286 nan 8.240 nan 0.000 0.476 168 V N 5.102 125.004 119.914 -0.020 0.000 2.540 168 V HA 0.137 4.257 4.120 -0.001 0.000 0.297 168 V C 0.245 176.356 176.094 0.029 0.000 1.024 168 V CA 0.473 62.765 62.300 -0.014 0.000 1.105 168 V CB 0.189 31.993 31.823 -0.032 0.000 0.938 168 V HN 0.751 nan 8.190 nan 0.000 0.482 169 Q N 2.597 122.424 119.800 0.046 0.000 2.565 169 Q HA 0.773 5.112 4.340 -0.001 0.000 0.294 169 Q C 0.129 176.174 176.000 0.075 0.000 1.005 169 Q CA 0.070 55.946 55.803 0.121 0.000 0.771 169 Q CB 2.528 31.375 28.738 0.181 0.000 1.486 169 Q HN 1.013 nan 8.270 nan 0.000 0.422 170 G N 0.306 109.184 108.800 0.130 0.000 2.396 170 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 170 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 170 G C 0.447 175.349 174.900 0.003 0.000 1.248 170 G CA 0.195 45.342 45.100 0.079 0.000 1.033 170 G HN 0.812 nan 8.290 nan 0.000 0.502 171 S N -0.600 115.102 115.700 0.004 0.000 2.440 171 S HA -0.079 4.391 4.470 -0.001 0.000 0.238 171 S C 2.422 176.979 174.600 -0.072 0.000 1.010 171 S CA 2.428 60.618 58.200 -0.017 0.000 0.972 171 S CB -0.462 62.737 63.200 -0.001 0.000 0.774 171 S HN 2.240 nan 8.310 nan 0.000 0.501 172 S N -0.337 115.309 115.700 -0.091 0.000 2.522 172 S HA 0.150 4.619 4.470 -0.001 0.000 0.227 172 S C 0.737 175.227 174.600 -0.184 0.000 0.986 172 S CA -0.170 57.966 58.200 -0.107 0.000 0.929 172 S CB -1.070 62.083 63.200 -0.077 0.000 0.769 172 S HN 0.570 nan 8.310 nan 0.000 0.529 173 c N 4.436 122.835 118.600 -0.335 0.000 2.452 173 c HA 0.499 5.068 4.570 -0.001 0.000 0.379 173 c C -1.810 171.966 174.090 -0.524 0.000 1.275 173 c CA -1.488 54.513 56.329 -0.547 0.000 2.056 173 c CB 0.738 42.586 42.510 -1.103 0.000 2.506 173 c HN 0.427 nan 8.230 nan 0.000 0.560 174 P HA 0.121 nan 4.420 nan 0.000 0.214 174 P C 0.183 177.457 177.300 -0.043 0.000 1.826 174 P CA 0.166 63.182 63.100 -0.140 0.000 0.977 174 P CB -0.354 31.301 31.700 -0.076 0.000 1.930 175 Y N 0.302 120.629 120.300 0.045 0.000 2.165 175 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 175 Y C 2.075 178.004 175.900 0.049 0.000 1.155 175 Y CA 0.900 59.042 58.100 0.070 0.000 1.164 175 Y CB -0.549 37.980 38.460 0.115 0.000 0.978 175 Y HN 0.138 nan 8.280 nan 0.000 0.513 176 D N -0.796 119.718 120.400 0.190 0.000 2.218 176 D HA -0.121 4.519 4.640 -0.001 0.000 0.204 176 D C 1.997 178.342 176.300 0.075 0.000 0.976 176 D CA 1.535 55.602 54.000 0.112 0.000 0.853 176 D CB -0.335 40.514 40.800 0.080 0.000 0.939 176 D HN 0.301 nan 8.370 nan 0.000 0.481 177 T N 0.393 114.984 114.554 0.061 0.000 2.851 177 T HA -0.079 4.270 4.350 -0.001 0.000 0.262 177 T C 1.927 176.656 174.700 0.048 0.000 1.043 177 T CA 0.682 62.807 62.100 0.040 0.000 1.140 177 T CB -0.074 68.806 68.868 0.021 0.000 0.872 177 T HN 0.196 nan 8.240 nan 0.000 0.446 178 Q N 1.172 121.013 119.800 0.069 0.000 2.096 178 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 178 Q C 2.263 178.300 176.000 0.062 0.000 0.982 178 Q CA 1.344 57.191 55.803 0.073 0.000 0.850 178 Q CB -0.266 28.546 28.738 0.123 0.000 0.901 178 Q HN 0.605 nan 8.270 nan 0.000 0.422 179 K N 0.353 120.795 120.400 0.070 0.000 2.515 179 K HA -0.056 4.263 4.320 -0.001 0.000 0.196 179 K C 1.421 178.039 176.600 0.031 0.000 1.038 179 K CA 1.598 57.912 56.287 0.044 0.000 0.967 179 K CB 0.007 32.534 32.500 0.045 0.000 0.780 179 K HN 0.150 nan 8.250 nan 0.000 0.483 180 T N -1.550 113.023 114.554 0.032 0.000 3.069 180 T HA 0.260 4.610 4.350 -0.001 0.000 0.252 180 T C 0.915 175.628 174.700 0.020 0.000 1.053 180 T CA -0.582 61.532 62.100 0.024 0.000 0.964 180 T CB -0.121 68.760 68.868 0.023 0.000 1.005 180 T HN 0.038 nan 8.240 nan 0.000 0.532 181 L N 0.000 121.237 121.223 0.023 0.000 2.949 181 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 181 L CA 0.000 54.852 54.840 0.020 0.000 0.813 181 L CB 0.000 42.073 42.059 0.023 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502