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 1ppp_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.166 176.117 0.082 0.000 1.063 1 I CA 0.000 61.352 61.300 0.087 0.000 1.566 1 I CB 0.000 38.076 38.000 0.127 0.000 1.214 2 P HA 0.358 nan 4.420 nan 0.000 0.274 2 P C 0.009 177.346 177.300 0.061 0.000 1.260 2 P CA -0.052 63.067 63.100 0.033 0.000 0.793 2 P CB 0.854 32.539 31.700 -0.025 0.000 1.048 3 E N -1.351 118.844 120.200 -0.008 0.000 2.216 3 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 3 E C -0.186 176.128 176.600 -0.477 0.000 0.988 3 E CA 0.942 57.254 56.400 -0.148 0.000 0.834 3 E CB -0.149 29.448 29.700 -0.171 0.000 0.772 3 E HN 0.399 nan 8.360 nan 0.000 0.479 4 Y N -0.605 119.610 120.300 -0.142 0.000 2.446 4 Y HA 0.469 5.019 4.550 -0.001 0.000 0.345 4 Y C -0.504 175.069 175.900 -0.545 0.000 0.984 4 Y CA -1.046 56.858 58.100 -0.327 0.000 1.058 4 Y CB 1.873 40.224 38.460 -0.182 0.000 1.220 4 Y HN -0.363 nan 8.280 nan 0.000 0.455 5 V N 2.543 122.082 119.914 -0.626 0.000 2.777 5 V HA 0.415 4.535 4.120 -0.001 0.000 0.306 5 V C -1.542 174.282 176.094 -0.450 0.000 1.112 5 V CA -0.819 61.073 62.300 -0.679 0.000 0.917 5 V CB 2.136 33.401 31.823 -0.929 0.000 1.018 5 V HN 0.734 nan 8.190 nan 0.000 0.426 6 D N 2.351 122.500 120.400 -0.419 0.000 2.351 6 D HA 0.233 4.872 4.640 -0.001 0.000 0.235 6 D C 0.127 176.296 176.300 -0.218 0.000 1.331 6 D CA -0.438 53.436 54.000 -0.210 0.000 0.959 6 D CB 0.782 41.520 40.800 -0.103 0.000 1.432 6 D HN 0.497 nan 8.370 nan 0.000 0.544 7 W N 2.258 123.555 121.300 -0.004 0.000 2.424 7 W HA -0.056 4.604 4.660 -0.001 0.000 0.264 7 W C 2.114 178.644 176.519 0.018 0.000 1.229 7 W CA 0.200 57.552 57.345 0.012 0.000 1.208 7 W CB 0.226 29.708 29.460 0.037 0.000 1.127 7 W HN 0.271 nan 8.180 nan 0.000 0.588 8 R N 0.082 120.693 120.500 0.185 0.000 2.115 8 R HA -0.143 4.196 4.340 -0.001 0.000 0.230 8 R C 2.002 178.343 176.300 0.068 0.000 1.111 8 R CA 1.296 57.464 56.100 0.113 0.000 0.976 8 R CB -0.523 29.781 30.300 0.007 0.000 0.870 8 R HN 0.386 nan 8.270 nan 0.000 0.445 9 Q N 0.540 120.352 119.800 0.020 0.000 2.167 9 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 9 Q C 1.146 177.159 176.000 0.021 0.000 0.970 9 Q CA 0.844 56.642 55.803 -0.009 0.000 0.855 9 Q CB 0.124 28.824 28.738 -0.064 0.000 0.911 9 Q HN 0.156 nan 8.270 nan 0.000 0.438 10 K N 0.143 120.583 120.400 0.067 0.000 2.446 10 K HA 0.119 4.439 4.320 -0.001 0.000 0.203 10 K C 0.323 177.020 176.600 0.163 0.000 1.027 10 K CA 0.386 56.742 56.287 0.114 0.000 1.166 10 K CB 0.760 33.361 32.500 0.169 0.000 0.869 10 K HN 0.322 nan 8.250 nan 0.000 0.504 11 G N 1.695 110.577 108.800 0.137 0.000 2.350 11 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.298 11 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.298 11 G C 0.525 175.507 174.900 0.136 0.000 1.037 11 G CA 0.461 45.632 45.100 0.119 0.000 1.074 11 G HN 0.409 nan 8.290 nan 0.000 0.511 12 A N -1.174 121.759 122.820 0.187 0.000 2.469 12 A HA 0.683 5.002 4.320 -0.001 0.000 0.245 12 A C 0.747 178.403 177.584 0.120 0.000 1.221 12 A CA 0.965 53.089 52.037 0.144 0.000 0.946 12 A CB 0.810 19.913 19.000 0.172 0.000 1.049 12 A HN 1.922 nan 8.150 nan 0.000 0.529 13 V N 0.705 120.711 119.914 0.153 0.000 2.760 13 V HA 0.663 4.783 4.120 -0.001 0.000 0.309 13 V C -0.070 176.110 176.094 0.144 0.000 1.077 13 V CA 0.200 62.596 62.300 0.160 0.000 0.910 13 V CB 1.705 33.665 31.823 0.229 0.000 1.008 13 V HN 0.512 nan 8.190 nan 0.000 0.424 14 T N 4.640 119.269 114.554 0.125 0.000 2.816 14 T HA 0.626 4.976 4.350 -0.001 0.000 0.282 14 T C -2.471 172.304 174.700 0.126 0.000 0.993 14 T CA -1.415 60.746 62.100 0.102 0.000 0.994 14 T CB 1.022 69.933 68.868 0.071 0.000 1.025 14 T HN 0.657 nan 8.240 nan 0.000 0.529 15 P HA 0.170 nan 4.420 nan 0.000 0.267 15 P C -0.145 177.217 177.300 0.103 0.000 1.201 15 P CA -0.550 62.618 63.100 0.114 0.000 0.775 15 P CB 0.234 31.985 31.700 0.085 0.000 0.854 16 V N 1.824 121.800 119.914 0.102 0.000 2.775 16 V HA 0.293 4.412 4.120 -0.001 0.000 0.299 16 V C -0.204 175.911 176.094 0.036 0.000 1.062 16 V CA -0.044 62.275 62.300 0.031 0.000 1.063 16 V CB 0.357 32.148 31.823 -0.053 0.000 0.994 16 V HN 0.304 nan 8.190 nan 0.000 0.483 17 K N 3.878 124.280 120.400 0.004 0.000 2.280 17 K HA 0.491 4.811 4.320 -0.001 0.000 0.234 17 K C -0.894 175.636 176.600 -0.117 0.000 1.028 17 K CA -0.837 55.451 56.287 0.002 0.000 0.882 17 K CB 1.021 33.598 32.500 0.130 0.000 1.194 17 K HN 0.746 nan 8.250 nan 0.000 0.458 18 N N 1.834 120.456 118.700 -0.130 0.000 2.442 18 N HA 0.029 4.769 4.740 -0.001 0.000 0.274 18 N C 0.431 175.782 175.510 -0.264 0.000 1.002 18 N CA -0.149 52.813 53.050 -0.146 0.000 0.910 18 N CB 1.458 39.936 38.487 -0.015 0.000 1.244 18 N HN 0.609 nan 8.380 nan 0.000 0.492 19 Q N 2.891 122.419 119.800 -0.453 0.000 2.311 19 Q HA 0.154 4.493 4.340 -0.001 0.000 0.203 19 Q C 0.807 176.839 176.000 0.053 0.000 0.954 19 Q CA 0.854 56.359 55.803 -0.496 0.000 0.885 19 Q CB -0.026 28.310 28.738 -0.670 0.000 0.963 19 Q HN 0.688 nan 8.270 nan 0.000 0.471 20 G N 0.887 109.691 108.800 0.007 0.000 2.593 20 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.237 20 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.237 20 G C 0.019 174.924 174.900 0.009 0.000 1.312 20 G CA -0.002 45.121 45.100 0.039 0.000 0.896 20 G HN 0.246 nan 8.290 nan 0.000 0.574 21 S N -0.506 115.206 115.700 0.021 0.000 2.906 21 S HA 0.341 4.810 4.470 -0.001 0.000 0.234 21 S C 0.559 175.189 174.600 0.051 0.000 0.973 21 S CA 0.876 59.082 58.200 0.009 0.000 1.036 21 S CB -1.411 61.790 63.200 0.002 0.000 0.798 21 S HN 1.285 nan 8.310 nan 0.000 0.498 22 c N 0.069 118.731 118.600 0.103 0.000 2.561 22 c HA 0.807 5.377 4.570 -0.001 0.000 0.319 22 c C 0.962 175.152 174.090 0.167 0.000 1.198 22 c CA -0.725 55.689 56.329 0.142 0.000 1.665 22 c CB 0.850 43.474 42.510 0.190 0.000 2.258 22 c HN 0.404 nan 8.230 nan 0.000 0.493 23 G N 3.087 111.998 108.800 0.184 0.000 3.506 23 G HA2 0.345 4.305 3.960 -0.001 0.000 0.268 23 G HA3 0.345 4.305 3.960 -0.001 0.000 0.268 23 G C 0.631 175.704 174.900 0.290 0.000 0.959 23 G CA 0.310 45.545 45.100 0.225 0.000 1.823 23 G HN 1.201 nan 8.290 nan 0.000 0.615 24 S N -0.873 114.925 115.700 0.164 0.000 2.574 24 S HA -0.023 4.446 4.470 -0.001 0.000 0.242 24 S C 2.103 176.588 174.600 -0.192 0.000 0.982 24 S CA 0.163 58.263 58.200 -0.166 0.000 0.977 24 S CB -0.819 62.434 63.200 0.088 0.000 0.814 24 S HN 0.782 nan 8.310 nan 0.000 0.464 25 C N 1.536 120.852 119.300 0.026 0.000 2.401 25 C HA -0.091 4.368 4.460 -0.001 0.000 0.276 25 C C 2.736 177.707 174.990 -0.030 0.000 1.233 25 C CA 0.787 59.824 59.018 0.031 0.000 1.753 25 C CB -1.984 25.802 27.740 0.076 0.000 2.029 25 C HN 0.867 nan 8.230 nan 0.000 0.478 26 W N 2.553 123.859 121.300 0.010 0.000 2.321 26 W HA -0.077 4.582 4.660 -0.001 0.000 0.306 26 W C 2.269 178.759 176.519 -0.048 0.000 1.217 26 W CA 1.740 59.059 57.345 -0.045 0.000 1.257 26 W CB -1.689 27.709 29.460 -0.102 0.000 1.145 26 W HN 0.520 nan 8.180 nan 0.000 0.509 27 A N 0.731 123.021 122.820 -0.883 0.000 1.897 27 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 27 A C 1.918 179.225 177.584 -0.461 0.000 1.181 27 A CA 1.408 52.972 52.037 -0.788 0.000 0.620 27 A CB -1.392 16.926 19.000 -1.136 0.000 0.821 27 A HN 0.194 nan 8.150 nan 0.000 0.443 28 F N 0.209 119.927 119.950 -0.387 0.000 2.134 28 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 28 F C 2.980 178.670 175.800 -0.183 0.000 1.097 28 F CA 1.623 59.458 58.000 -0.275 0.000 1.264 28 F CB -0.496 38.338 39.000 -0.276 0.000 1.001 28 F HN 0.260 nan 8.300 nan 0.000 0.479 29 S N -0.063 115.643 115.700 0.011 0.000 2.353 29 S HA -0.249 4.221 4.470 -0.001 0.000 0.222 29 S C 2.363 176.969 174.600 0.009 0.000 1.035 29 S CA 1.399 59.602 58.200 0.005 0.000 1.025 29 S CB -0.704 62.507 63.200 0.017 0.000 0.902 29 S HN 0.318 nan 8.310 nan 0.000 0.440 30 A N 0.691 123.502 122.820 -0.016 0.000 1.908 30 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 30 A C 2.369 179.924 177.584 -0.048 0.000 1.181 30 A CA 1.968 53.993 52.037 -0.020 0.000 0.627 30 A CB -1.126 17.853 19.000 -0.034 0.000 0.818 30 A HN 0.478 nan 8.150 nan 0.000 0.445 31 V N -0.399 119.460 119.914 -0.091 0.000 2.407 31 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 31 V C 2.563 178.655 176.094 -0.003 0.000 1.055 31 V CA 1.804 64.062 62.300 -0.070 0.000 1.049 31 V CB -0.587 31.151 31.823 -0.141 0.000 0.662 31 V HN 0.387 nan 8.190 nan 0.000 0.455 32 V N 0.902 120.821 119.914 0.008 0.000 2.332 32 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 32 V C 2.852 178.960 176.094 0.024 0.000 1.055 32 V CA 2.653 64.976 62.300 0.038 0.000 1.038 32 V CB -1.163 30.691 31.823 0.052 0.000 0.651 32 V HN 0.845 nan 8.190 nan 0.000 0.450 33 T N -1.708 112.857 114.554 0.018 0.000 2.821 33 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 33 T C 1.878 176.561 174.700 -0.028 0.000 1.046 33 T CA 1.361 63.464 62.100 0.005 0.000 1.139 33 T CB -0.291 68.611 68.868 0.058 0.000 0.871 33 T HN 0.286 nan 8.240 nan 0.000 0.454 34 I N 1.569 122.114 120.570 -0.041 0.000 2.163 34 I HA -0.089 4.081 4.170 -0.001 0.000 0.240 34 I C 2.737 178.821 176.117 -0.054 0.000 1.081 34 I CA 1.603 62.839 61.300 -0.107 0.000 1.353 34 I CB -0.795 37.083 38.000 -0.203 0.000 1.054 34 I HN 0.450 nan 8.210 nan 0.000 0.407 35 E N 0.608 120.855 120.200 0.078 0.000 2.160 35 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 35 E C 2.174 178.819 176.600 0.074 0.000 0.991 35 E CA 1.201 57.726 56.400 0.208 0.000 0.810 35 E CB -0.281 29.533 29.700 0.190 0.000 0.742 35 E HN 0.589 nan 8.360 nan 0.000 0.466 36 G N 1.349 110.135 108.800 -0.023 0.000 2.414 36 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.215 36 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.215 36 G C 1.572 176.354 174.900 -0.196 0.000 1.188 36 G CA 0.439 45.449 45.100 -0.150 0.000 0.783 36 G HN 0.147 nan 8.290 nan 0.000 0.537 37 I N 0.949 121.426 120.570 -0.154 0.000 2.226 37 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 37 I C 2.430 178.498 176.117 -0.081 0.000 1.100 37 I CA 0.682 61.902 61.300 -0.133 0.000 1.374 37 I CB -0.099 37.849 38.000 -0.088 0.000 1.057 37 I HN 0.043 nan 8.210 nan 0.000 0.413 38 I N 0.505 121.048 120.570 -0.045 0.000 2.226 38 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 38 I C 2.426 178.559 176.117 0.026 0.000 1.100 38 I CA 1.414 62.716 61.300 0.003 0.000 1.374 38 I CB -1.480 36.569 38.000 0.080 0.000 1.057 38 I HN 0.304 nan 8.210 nan 0.000 0.413 39 K N 1.063 121.478 120.400 0.026 0.000 2.148 39 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 39 K C 2.129 178.732 176.600 0.005 0.000 1.050 39 K CA 0.967 57.273 56.287 0.032 0.000 0.942 39 K CB -0.121 32.406 32.500 0.046 0.000 0.724 39 K HN 0.279 nan 8.250 nan 0.000 0.446 40 I N 0.774 121.311 120.570 -0.056 0.000 2.208 40 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 40 I C 2.243 178.354 176.117 -0.010 0.000 1.097 40 I CA 1.170 62.436 61.300 -0.057 0.000 1.363 40 I CB -0.090 37.809 38.000 -0.169 0.000 1.051 40 I HN 0.049 nan 8.210 nan 0.000 0.413 41 R N 0.367 120.860 120.500 -0.013 0.000 2.055 41 R HA -0.051 4.288 4.340 -0.001 0.000 0.226 41 R C 2.373 178.684 176.300 0.019 0.000 1.135 41 R CA 1.915 58.016 56.100 0.003 0.000 0.959 41 R CB -1.525 28.772 30.300 -0.005 0.000 0.854 41 R HN 0.452 nan 8.270 nan 0.000 0.431 42 T N -3.559 111.012 114.554 0.027 0.000 3.057 42 T HA 0.215 4.564 4.350 -0.001 0.000 0.254 42 T C 1.470 176.197 174.700 0.045 0.000 1.094 42 T CA 0.763 62.887 62.100 0.039 0.000 1.088 42 T CB 0.333 69.234 68.868 0.055 0.000 0.934 42 T HN 0.395 nan 8.240 nan 0.000 0.497 43 G N 1.522 110.349 108.800 0.046 0.000 2.199 43 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 43 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 43 G C -0.182 174.752 174.900 0.055 0.000 0.982 43 G CA 0.015 45.145 45.100 0.049 0.000 0.632 43 G HN 0.743 nan 8.290 nan 0.000 0.529 44 N N -0.150 118.589 118.700 0.066 0.000 2.443 44 N HA 0.638 5.377 4.740 -0.001 0.000 0.295 44 N C -0.674 174.889 175.510 0.088 0.000 1.076 44 N CA -0.691 52.404 53.050 0.074 0.000 0.919 44 N CB 2.213 40.751 38.487 0.085 0.000 1.176 44 N HN 0.238 nan 8.380 nan 0.000 0.487 45 L N 1.820 123.085 121.223 0.069 0.000 2.276 45 L HA 0.497 4.837 4.340 -0.001 0.000 0.286 45 L C -1.292 175.596 176.870 0.030 0.000 1.024 45 L CA -0.190 54.689 54.840 0.064 0.000 0.826 45 L CB 0.164 42.256 42.059 0.056 0.000 1.211 45 L HN 0.596 nan 8.230 nan 0.000 0.422 46 N N 2.757 121.466 118.700 0.015 0.000 2.312 46 N HA 0.504 5.244 4.740 -0.001 0.000 0.296 46 N C -1.388 173.952 175.510 -0.283 0.000 1.193 46 N CA -0.835 52.124 53.050 -0.151 0.000 0.773 46 N CB 1.494 39.840 38.487 -0.235 0.000 1.435 46 N HN 0.563 nan 8.380 nan 0.000 0.484 47 Q N 1.075 120.698 119.800 -0.296 0.000 2.278 47 Q HA 0.354 4.694 4.340 -0.001 0.000 0.257 47 Q C -1.258 174.537 176.000 -0.342 0.000 0.928 47 Q CA -0.310 55.367 55.803 -0.210 0.000 0.932 47 Q CB 0.926 29.618 28.738 -0.077 0.000 1.221 47 Q HN 0.520 nan 8.270 nan 0.000 0.434 48 Y N -0.211 120.118 120.300 0.048 0.000 2.567 48 Y HA 0.253 4.803 4.550 -0.001 0.000 0.333 48 Y C 0.359 176.216 175.900 -0.072 0.000 1.106 48 Y CA -0.929 57.170 58.100 -0.002 0.000 1.157 48 Y CB 1.870 40.294 38.460 -0.059 0.000 1.277 48 Y HN 0.407 nan 8.280 nan 0.000 0.490 49 S N 0.980 116.735 115.700 0.092 0.000 2.422 49 S HA 0.127 4.597 4.470 -0.001 0.000 0.283 49 S C 0.528 174.977 174.600 -0.252 0.000 1.163 49 S CA -0.480 57.669 58.200 -0.084 0.000 1.054 49 S CB 0.183 63.324 63.200 -0.098 0.000 0.967 49 S HN 0.709 nan 8.310 nan 0.000 0.499 50 E N 3.209 123.182 120.200 -0.379 0.000 2.107 50 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 50 E C 1.915 178.259 176.600 -0.427 0.000 0.982 50 E CA 0.844 56.880 56.400 -0.606 0.000 0.809 50 E CB -0.110 28.832 29.700 -1.263 0.000 0.756 50 E HN 0.731 nan 8.360 nan 0.000 0.459 51 Q N 1.133 120.786 119.800 -0.245 0.000 2.124 51 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 51 Q C 1.926 177.670 176.000 -0.426 0.000 0.977 51 Q CA 1.815 57.517 55.803 -0.167 0.000 0.850 51 Q CB -0.068 28.654 28.738 -0.028 0.000 0.901 51 Q HN 0.376 nan 8.270 nan 0.000 0.429 52 E N -0.678 119.064 120.200 -0.763 0.000 2.106 52 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 52 E C 1.829 178.245 176.600 -0.306 0.000 0.984 52 E CA 0.960 56.864 56.400 -0.827 0.000 0.806 52 E CB -0.086 29.143 29.700 -0.785 0.000 0.750 52 E HN 0.444 nan 8.360 nan 0.000 0.458 53 L N 0.420 121.484 121.223 -0.265 0.000 2.027 53 L HA -0.179 4.161 4.340 -0.001 0.000 0.206 53 L C 2.656 179.528 176.870 0.003 0.000 1.074 53 L CA 0.583 55.345 54.840 -0.129 0.000 0.745 53 L CB -0.447 41.466 42.059 -0.244 0.000 0.898 53 L HN 0.293 nan 8.230 nan 0.000 0.433 54 L N 0.143 121.265 121.223 -0.169 0.000 2.012 54 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 54 L C 1.945 178.879 176.870 0.106 0.000 1.073 54 L CA 2.016 56.844 54.840 -0.018 0.000 0.748 54 L CB -0.548 41.455 42.059 -0.094 0.000 0.891 54 L HN 0.217 nan 8.230 nan 0.000 0.431 55 D N -1.673 118.742 120.400 0.026 0.000 2.277 55 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 55 D C 1.853 178.190 176.300 0.062 0.000 0.962 55 D CA 1.234 55.273 54.000 0.065 0.000 0.865 55 D CB -0.057 40.796 40.800 0.088 0.000 0.939 55 D HN 0.454 nan 8.370 nan 0.000 0.510 56 c N 0.158 118.781 118.600 0.039 0.000 3.403 56 c HA 0.115 4.684 4.570 -0.001 0.000 0.317 56 c C 0.773 174.862 174.090 -0.001 0.000 1.346 56 c CA -0.929 55.409 56.329 0.015 0.000 1.743 56 c CB 0.285 42.795 42.510 0.000 0.000 2.308 56 c HN 0.130 nan 8.230 nan 0.000 0.675 57 D N 1.434 121.853 120.400 0.031 0.000 2.402 57 D HA 0.111 4.750 4.640 -0.001 0.000 0.235 57 D C 1.156 177.381 176.300 -0.124 0.000 1.226 57 D CA 0.245 54.223 54.000 -0.037 0.000 0.918 57 D CB 0.475 41.280 40.800 0.009 0.000 1.043 57 D HN 0.274 nan 8.370 nan 0.000 0.506 58 R N 2.422 122.860 120.500 -0.105 0.000 2.103 58 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 58 R C 2.249 178.408 176.300 -0.234 0.000 1.132 58 R CA 1.732 57.764 56.100 -0.114 0.000 0.925 58 R CB -0.366 29.896 30.300 -0.063 0.000 0.842 58 R HN 0.415 nan 8.270 nan 0.000 0.430 59 R N 0.960 121.316 120.500 -0.240 0.000 2.204 59 R HA -0.123 4.217 4.340 -0.001 0.000 0.253 59 R C 0.099 176.016 176.300 -0.639 0.000 1.172 59 R CA 1.545 57.458 56.100 -0.311 0.000 0.994 59 R CB -0.109 30.072 30.300 -0.197 0.000 0.874 59 R HN 0.167 nan 8.270 nan 0.000 0.462 60 S N -1.242 113.955 115.700 -0.838 0.000 2.666 60 S HA 0.253 4.723 4.470 -0.001 0.000 0.279 60 S C -0.523 173.289 174.600 -1.313 0.000 1.149 60 S CA -0.595 56.761 58.200 -1.407 0.000 1.020 60 S CB 0.436 62.520 63.200 -1.861 0.000 1.127 60 S HN 0.299 nan 8.310 nan 0.000 0.537 61 Y N 0.803 120.798 120.300 -0.508 0.000 2.699 61 Y HA 0.427 4.976 4.550 -0.001 0.000 0.282 61 Y C 1.327 177.218 175.900 -0.016 0.000 1.058 61 Y CA -0.155 57.820 58.100 -0.208 0.000 1.194 61 Y CB -0.300 38.036 38.460 -0.207 0.000 1.193 61 Y HN 0.956 nan 8.280 nan 0.000 0.562 62 G N 0.206 109.121 108.800 0.192 0.000 2.651 62 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.315 62 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.315 62 G C 0.098 175.246 174.900 0.413 0.000 1.258 62 G CA 0.003 45.313 45.100 0.351 0.000 1.002 62 G HN 0.434 nan 8.290 nan 0.000 0.551 63 c N 2.250 121.007 118.600 0.262 0.000 2.637 63 c HA 0.499 5.068 4.570 -0.001 0.000 0.418 63 c C 1.206 175.421 174.090 0.208 0.000 1.319 63 c CA 1.110 57.575 56.329 0.226 0.000 1.949 63 c CB -0.904 41.693 42.510 0.144 0.000 2.639 63 c HN 1.674 nan 8.230 nan 0.000 0.594 64 N N 1.518 120.342 118.700 0.205 0.000 2.924 64 N HA -0.102 4.637 4.740 -0.001 0.000 0.246 64 N C 0.134 175.732 175.510 0.147 0.000 1.120 64 N CA 0.267 53.403 53.050 0.144 0.000 0.691 64 N CB -1.615 36.922 38.487 0.083 0.000 1.036 64 N HN 1.726 nan 8.380 nan 0.000 0.557 65 G N -1.250 107.690 108.800 0.233 0.000 2.894 65 G HA2 0.333 4.293 3.960 -0.001 0.000 0.247 65 G HA3 0.333 4.293 3.960 -0.001 0.000 0.247 65 G C 0.236 174.895 174.900 -0.402 0.000 1.442 65 G CA 0.237 45.427 45.100 0.149 0.000 0.897 65 G HN 1.634 nan 8.290 nan 0.000 0.550 66 G N -2.049 106.118 108.800 -1.054 0.000 2.450 66 G HA2 0.700 4.659 3.960 -0.001 0.000 0.273 66 G HA3 0.700 4.659 3.960 -0.001 0.000 0.273 66 G C -1.842 172.256 174.900 -1.337 0.000 1.221 66 G CA -0.021 43.931 45.100 -1.913 0.000 0.900 66 G HN 1.371 nan 8.290 nan 0.000 0.483 67 Y N 0.365 120.133 120.300 -0.888 0.000 2.361 67 Y HA 0.498 5.048 4.550 -0.001 0.000 0.337 67 Y C -1.686 173.954 175.900 -0.434 0.000 0.965 67 Y CA -2.559 55.170 58.100 -0.619 0.000 1.091 67 Y CB 2.335 40.033 38.460 -1.271 0.000 1.182 67 Y HN 0.287 nan 8.280 nan 0.000 0.450 68 P HA -0.142 nan 4.420 nan 0.000 0.219 68 P C 1.448 178.653 177.300 -0.158 0.000 1.150 68 P CA 1.648 64.765 63.100 0.028 0.000 0.814 68 P CB 0.089 31.855 31.700 0.110 0.000 0.787 69 W N 0.223 121.306 121.300 -0.363 0.000 2.358 69 W HA -0.046 4.614 4.660 -0.001 0.000 0.303 69 W C 1.858 178.200 176.519 -0.294 0.000 1.208 69 W CA 0.878 57.844 57.345 -0.631 0.000 1.274 69 W CB -1.988 26.634 29.460 -1.397 0.000 1.138 69 W HN -0.044 nan 8.180 nan 0.000 0.515 70 S N 1.709 116.760 115.700 -1.082 0.000 2.359 70 S HA -0.145 4.325 4.470 -0.001 0.000 0.224 70 S C 2.277 176.694 174.600 -0.305 0.000 1.035 70 S CA 2.538 60.245 58.200 -0.821 0.000 1.018 70 S CB -0.759 61.827 63.200 -1.024 0.000 0.876 70 S HN 0.340 nan 8.310 nan 0.000 0.448 71 A N 1.281 123.972 122.820 -0.214 0.000 1.865 71 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 71 A C 2.193 179.744 177.584 -0.054 0.000 1.191 71 A CA 1.681 53.702 52.037 -0.027 0.000 0.623 71 A CB -0.922 18.159 19.000 0.134 0.000 0.826 71 A HN 0.575 nan 8.150 nan 0.000 0.444 72 L N -0.864 120.322 121.223 -0.061 0.000 2.275 72 L HA -0.185 4.154 4.340 -0.001 0.000 0.215 72 L C 2.799 179.637 176.870 -0.053 0.000 1.119 72 L CA 1.299 56.109 54.840 -0.050 0.000 0.790 72 L CB -0.379 41.670 42.059 -0.017 0.000 0.919 72 L HN 0.562 nan 8.230 nan 0.000 0.443 73 Q N 0.251 120.024 119.800 -0.044 0.000 2.119 73 Q HA -0.194 4.145 4.340 -0.001 0.000 0.201 73 Q C 2.385 178.358 176.000 -0.045 0.000 0.972 73 Q CA 1.337 57.123 55.803 -0.027 0.000 0.847 73 Q CB 0.053 28.802 28.738 0.019 0.000 0.903 73 Q HN 0.531 nan 8.270 nan 0.000 0.433 74 L N -0.126 121.080 121.223 -0.028 0.000 2.056 74 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 74 L C 2.281 179.134 176.870 -0.028 0.000 1.078 74 L CA 0.747 55.612 54.840 0.041 0.000 0.749 74 L CB -0.153 41.949 42.059 0.071 0.000 0.901 74 L HN 0.144 nan 8.230 nan 0.000 0.433 75 V N -0.480 119.371 119.914 -0.104 0.000 2.515 75 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 75 V C 2.661 178.623 176.094 -0.220 0.000 1.058 75 V CA 1.477 63.658 62.300 -0.197 0.000 1.064 75 V CB -1.130 30.559 31.823 -0.223 0.000 0.675 75 V HN 0.462 nan 8.190 nan 0.000 0.461 76 A N 0.159 122.878 122.820 -0.169 0.000 1.858 76 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 76 A C 2.279 179.728 177.584 -0.225 0.000 1.190 76 A CA 1.667 53.602 52.037 -0.169 0.000 0.617 76 A CB -0.435 18.491 19.000 -0.122 0.000 0.827 76 A HN 0.549 nan 8.150 nan 0.000 0.443 77 Q N -1.136 118.495 119.800 -0.281 0.000 1.993 77 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 77 Q C 1.785 177.413 176.000 -0.621 0.000 0.984 77 Q CA 1.734 57.246 55.803 -0.485 0.000 0.837 77 Q CB -0.560 27.752 28.738 -0.710 0.000 0.902 77 Q HN 0.788 nan 8.270 nan 0.000 0.423 78 Y N -0.484 119.656 120.300 -0.267 0.000 2.504 78 Y HA 0.446 4.995 4.550 -0.001 0.000 0.235 78 Y C 1.497 176.836 175.900 -0.934 0.000 1.024 78 Y CA 0.611 58.426 58.100 -0.475 0.000 1.161 78 Y CB -0.371 37.848 38.460 -0.402 0.000 1.045 78 Y HN 0.252 nan 8.280 nan 0.000 0.480 79 G N -0.670 107.490 108.800 -1.067 0.000 2.333 79 G HA2 0.374 4.333 3.960 -0.001 0.000 0.288 79 G HA3 0.374 4.333 3.960 -0.001 0.000 0.288 79 G C -2.161 172.288 174.900 -0.752 0.000 1.286 79 G CA -0.355 44.119 45.100 -1.044 0.000 0.865 79 G HN 0.366 nan 8.290 nan 0.000 0.506 80 I N -0.865 119.510 120.570 -0.326 0.000 2.913 80 I HA 0.676 4.845 4.170 -0.001 0.000 0.302 80 I C -0.925 175.145 176.117 -0.079 0.000 1.246 80 I CA -1.010 60.232 61.300 -0.096 0.000 1.010 80 I CB 2.149 40.036 38.000 -0.188 0.000 1.259 80 I HN 0.725 nan 8.210 nan 0.000 0.434 81 H N 4.279 123.475 119.070 0.210 0.000 2.488 81 H HA 0.408 4.964 4.556 -0.001 0.000 0.347 81 H C -1.227 174.204 175.328 0.173 0.000 1.174 81 H CA 0.074 56.220 56.048 0.164 0.000 1.307 81 H CB 0.801 30.712 29.762 0.249 0.000 1.517 81 H HN 0.359 nan 8.280 nan 0.000 0.554 82 Y N 0.565 121.064 120.300 0.332 0.000 2.550 82 Y HA -0.066 4.484 4.550 -0.001 0.000 0.343 82 Y C 2.040 178.009 175.900 0.115 0.000 1.245 82 Y CA 0.199 58.368 58.100 0.114 0.000 1.462 82 Y CB 0.409 38.874 38.460 0.009 0.000 1.340 82 Y HN 0.610 nan 8.280 nan 0.000 0.604 83 R N 1.324 121.947 120.500 0.204 0.000 2.115 83 R HA -0.185 4.155 4.340 -0.001 0.000 0.230 83 R C 1.481 177.861 176.300 0.134 0.000 1.111 83 R CA 1.692 57.870 56.100 0.128 0.000 0.976 83 R CB -0.170 30.158 30.300 0.048 0.000 0.870 83 R HN 0.859 nan 8.270 nan 0.000 0.445 84 N N -0.992 117.776 118.700 0.112 0.000 2.036 84 N HA -0.208 4.531 4.740 -0.001 0.000 0.195 84 N C 1.687 177.251 175.510 0.090 0.000 1.037 84 N CA 2.191 55.280 53.050 0.065 0.000 0.855 84 N CB -0.183 38.303 38.487 -0.002 0.000 1.033 84 N HN 0.201 nan 8.380 nan 0.000 0.423 85 T N -2.022 112.618 114.554 0.143 0.000 3.035 85 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 85 T C -0.033 174.730 174.700 0.104 0.000 1.109 85 T CA 0.770 62.935 62.100 0.108 0.000 1.119 85 T CB -0.068 68.891 68.868 0.151 0.000 0.900 85 T HN 0.253 nan 8.240 nan 0.000 0.503 86 Y N 2.868 123.187 120.300 0.031 0.000 2.535 86 Y HA 0.449 4.998 4.550 -0.001 0.000 0.351 86 Y C -2.821 173.089 175.900 0.017 0.000 1.050 86 Y CA -3.785 54.310 58.100 -0.008 0.000 1.168 86 Y CB 1.137 39.598 38.460 0.002 0.000 1.116 86 Y HN 0.149 nan 8.280 nan 0.000 0.654 87 P HA 0.012 nan 4.420 nan 0.000 0.272 87 P C -0.567 176.845 177.300 0.186 0.000 1.223 87 P CA -0.033 63.171 63.100 0.173 0.000 0.784 87 P CB 1.233 32.998 31.700 0.109 0.000 0.923 88 Y N 1.735 122.055 120.300 0.034 0.000 2.526 88 Y HA 0.009 4.558 4.550 -0.001 0.000 0.330 88 Y C 1.305 177.236 175.900 0.052 0.000 1.156 88 Y CA 0.689 58.801 58.100 0.020 0.000 1.419 88 Y CB 0.447 38.928 38.460 0.036 0.000 1.250 88 Y HN 0.459 nan 8.280 nan 0.000 0.540 89 E N 2.965 122.860 120.200 -0.508 0.000 2.572 89 E HA 0.183 4.532 4.350 -0.001 0.000 0.220 89 E C 1.204 177.469 176.600 -0.558 0.000 0.945 89 E CA 0.371 56.545 56.400 -0.378 0.000 1.070 89 E CB 0.617 30.213 29.700 -0.173 0.000 1.090 89 E HN 1.036 nan 8.360 nan 0.000 0.506 90 G N 1.926 110.013 108.800 -1.189 0.000 2.179 90 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 90 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 90 G C -0.078 174.675 174.900 -0.244 0.000 1.010 90 G CA 0.658 45.294 45.100 -0.774 0.000 0.736 90 G HN 0.243 nan 8.290 nan 0.000 0.513 91 V N -0.183 119.610 119.914 -0.201 0.000 2.709 91 V HA 0.595 4.715 4.120 -0.001 0.000 0.308 91 V C 0.331 176.417 176.094 -0.012 0.000 1.062 91 V CA -0.600 61.666 62.300 -0.056 0.000 0.901 91 V CB 1.913 33.709 31.823 -0.047 0.000 1.003 91 V HN 0.507 nan 8.190 nan 0.000 0.425 92 Q N 5.528 125.354 119.800 0.044 0.000 2.332 92 Q HA 0.466 4.805 4.340 -0.001 0.000 0.263 92 Q C -0.226 175.829 176.000 0.093 0.000 0.979 92 Q CA 0.132 55.980 55.803 0.076 0.000 0.885 92 Q CB 0.768 29.568 28.738 0.103 0.000 1.218 92 Q HN 0.726 nan 8.270 nan 0.000 0.405 93 R N 1.647 122.221 120.500 0.124 0.000 3.212 93 R HA 0.321 4.660 4.340 -0.001 0.000 0.240 93 R C -0.986 175.482 176.300 0.280 0.000 1.470 93 R CA -0.907 55.328 56.100 0.225 0.000 1.041 93 R CB 0.374 30.829 30.300 0.258 0.000 1.494 93 R HN 0.585 nan 8.270 nan 0.000 0.502 94 Y N -0.589 119.732 120.300 0.034 0.000 2.511 94 Y HA 0.204 4.753 4.550 -0.001 0.000 0.347 94 Y C 0.412 176.352 175.900 0.066 0.000 1.257 94 Y CA -2.099 56.020 58.100 0.032 0.000 1.469 94 Y CB -0.143 38.322 38.460 0.007 0.000 1.353 94 Y HN 0.360 nan 8.280 nan 0.000 0.617 95 c N 4.069 122.747 118.600 0.130 0.000 2.373 95 c HA 0.452 5.022 4.570 -0.001 0.000 0.354 95 c C 1.004 175.104 174.090 0.017 0.000 1.249 95 c CA -0.608 55.774 56.329 0.088 0.000 1.784 95 c CB -1.344 41.207 42.510 0.068 0.000 2.408 95 c HN 0.959 nan 8.230 nan 0.000 0.542 96 R N 3.386 123.869 120.500 -0.028 0.000 2.546 96 R HA 0.110 4.449 4.340 -0.001 0.000 0.320 96 R C 2.061 178.225 176.300 -0.227 0.000 1.021 96 R CA -0.069 55.878 56.100 -0.255 0.000 1.088 96 R CB 0.289 30.222 30.300 -0.611 0.000 1.278 96 R HN 0.803 nan 8.270 nan 0.000 0.557 97 S N 1.029 116.757 115.700 0.048 0.000 2.381 97 S HA -0.244 4.226 4.470 -0.001 0.000 0.230 97 S C 1.783 176.319 174.600 -0.107 0.000 1.052 97 S CA 1.393 59.659 58.200 0.111 0.000 1.068 97 S CB -0.077 63.247 63.200 0.207 0.000 0.918 97 S HN 0.388 nan 8.310 nan 0.000 0.448 98 R N 0.689 121.136 120.500 -0.088 0.000 2.082 98 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 98 R C 2.446 178.658 176.300 -0.146 0.000 1.136 98 R CA 1.637 57.677 56.100 -0.099 0.000 0.935 98 R CB -0.725 29.542 30.300 -0.056 0.000 0.842 98 R HN 0.592 nan 8.270 nan 0.000 0.430 99 E N 1.261 121.357 120.200 -0.174 0.000 2.187 99 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 99 E C 0.685 177.141 176.600 -0.239 0.000 1.004 99 E CA 1.442 57.728 56.400 -0.190 0.000 0.813 99 E CB 0.099 29.666 29.700 -0.223 0.000 0.736 99 E HN 0.252 nan 8.360 nan 0.000 0.468 100 K N 0.299 120.484 120.400 -0.359 0.000 2.520 100 K HA 0.188 4.507 4.320 -0.001 0.000 0.205 100 K C 0.360 176.789 176.600 -0.285 0.000 1.035 100 K CA 0.177 56.211 56.287 -0.422 0.000 1.188 100 K CB 0.659 32.700 32.500 -0.766 0.000 0.894 100 K HN 0.287 nan 8.250 nan 0.000 0.497 101 G N 2.695 111.407 108.800 -0.146 0.000 2.782 101 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.228 101 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.228 101 G C -2.740 172.177 174.900 0.030 0.000 1.372 101 G CA -1.178 43.899 45.100 -0.038 0.000 0.862 101 G HN 0.053 nan 8.290 nan 0.000 0.547 102 P HA 0.315 nan 4.420 nan 0.000 0.269 102 P C -0.200 177.073 177.300 -0.045 0.000 1.209 102 P CA 0.014 63.103 63.100 -0.017 0.000 0.776 102 P CB 0.167 31.890 31.700 0.038 0.000 0.876 103 Y N 0.369 120.628 120.300 -0.069 0.000 2.683 103 Y HA 0.109 4.658 4.550 -0.001 0.000 0.340 103 Y C 1.938 177.719 175.900 -0.199 0.000 1.245 103 Y CA 0.471 58.368 58.100 -0.337 0.000 1.485 103 Y CB -0.137 38.156 38.460 -0.277 0.000 1.328 103 Y HN 0.458 nan 8.280 nan 0.000 0.603 104 A N 1.871 124.621 122.820 -0.116 0.000 2.081 104 A HA 0.551 4.870 4.320 -0.001 0.000 0.214 104 A C 0.743 178.248 177.584 -0.132 0.000 1.158 104 A CA 0.961 52.868 52.037 -0.217 0.000 0.724 104 A CB -0.174 18.281 19.000 -0.909 0.000 0.826 104 A HN 0.754 nan 8.150 nan 0.000 0.463 105 A N -0.342 122.383 122.820 -0.158 0.000 2.604 105 A HA 0.611 4.930 4.320 -0.001 0.000 0.295 105 A C -0.847 176.577 177.584 -0.266 0.000 1.067 105 A CA -0.464 51.442 52.037 -0.218 0.000 0.683 105 A CB 1.036 19.790 19.000 -0.411 0.000 1.281 105 A HN 0.324 nan 8.150 nan 0.000 0.407 106 K N 1.147 121.413 120.400 -0.225 0.000 2.468 106 K HA 0.712 5.031 4.320 -0.001 0.000 0.252 106 K C -1.398 175.085 176.600 -0.195 0.000 0.932 106 K CA -0.210 55.937 56.287 -0.234 0.000 0.794 106 K CB 2.253 34.643 32.500 -0.183 0.000 1.241 106 K HN 0.568 nan 8.250 nan 0.000 0.428 107 T N 1.023 115.458 114.554 -0.199 0.000 2.952 107 T HA 0.266 4.615 4.350 -0.001 0.000 0.286 107 T C -0.486 174.140 174.700 -0.123 0.000 1.024 107 T CA -0.512 61.498 62.100 -0.151 0.000 1.029 107 T CB 0.959 69.737 68.868 -0.151 0.000 1.094 107 T HN 0.549 nan 8.240 nan 0.000 0.515 108 D N 1.462 121.808 120.400 -0.090 0.000 2.615 108 D HA 0.425 5.064 4.640 -0.001 0.000 0.236 108 D C 0.624 176.884 176.300 -0.067 0.000 1.233 108 D CA 0.169 54.124 54.000 -0.075 0.000 0.829 108 D CB 0.169 40.938 40.800 -0.052 0.000 1.024 108 D HN 0.852 nan 8.370 nan 0.000 0.490 109 G N -0.689 108.067 108.800 -0.073 0.000 2.357 109 G HA2 0.072 4.032 3.960 -0.001 0.000 0.643 109 G HA3 0.072 4.032 3.960 -0.001 0.000 0.643 109 G C -1.303 173.558 174.900 -0.064 0.000 1.358 109 G CA -0.946 44.116 45.100 -0.063 0.000 0.986 109 G HN 0.048 nan 8.290 nan 0.000 0.620 110 V N 0.372 120.250 119.914 -0.059 0.000 2.709 110 V HA 0.847 4.966 4.120 -0.001 0.000 0.308 110 V C 0.089 176.119 176.094 -0.107 0.000 1.062 110 V CA -1.052 61.205 62.300 -0.071 0.000 0.901 110 V CB 1.974 33.793 31.823 -0.006 0.000 1.003 110 V HN 0.909 nan 8.190 nan 0.000 0.425 111 R N 2.296 122.625 120.500 -0.287 0.000 2.686 111 R HA 0.562 4.902 4.340 -0.001 0.000 0.286 111 R C -1.018 175.032 176.300 -0.416 0.000 0.969 111 R CA -0.712 55.159 56.100 -0.381 0.000 0.898 111 R CB 2.835 32.806 30.300 -0.548 0.000 1.183 111 R HN 0.807 nan 8.270 nan 0.000 0.456 112 Q N 2.276 121.905 119.800 -0.285 0.000 2.256 112 Q HA 0.330 4.669 4.340 -0.001 0.000 0.257 112 Q C -0.710 175.106 176.000 -0.307 0.000 0.936 112 Q CA -0.688 54.785 55.803 -0.550 0.000 0.903 112 Q CB 1.845 30.119 28.738 -0.774 0.000 1.263 112 Q HN 0.371 nan 8.270 nan 0.000 0.440 113 V N 3.261 123.015 119.914 -0.267 0.000 2.775 113 V HA 0.045 4.164 4.120 -0.001 0.000 0.299 113 V C 0.453 176.438 176.094 -0.181 0.000 1.062 113 V CA -0.424 61.826 62.300 -0.085 0.000 1.063 113 V CB 1.311 33.130 31.823 -0.007 0.000 0.994 113 V HN 0.805 nan 8.190 nan 0.000 0.483 114 Q N 4.739 124.471 119.800 -0.113 0.000 2.255 114 Q HA 0.128 4.467 4.340 -0.001 0.000 0.280 114 Q C -2.228 173.678 176.000 -0.157 0.000 1.068 114 Q CA -1.090 54.639 55.803 -0.123 0.000 0.911 114 Q CB 1.088 29.777 28.738 -0.081 0.000 1.157 114 Q HN 0.502 nan 8.270 nan 0.000 0.380 115 P HA 0.014 nan 4.420 nan 0.000 0.277 115 P C -1.022 176.141 177.300 -0.228 0.000 1.240 115 P CA -0.138 62.741 63.100 -0.368 0.000 0.798 115 P CB 0.346 31.679 31.700 -0.612 0.000 0.979 116 Y N -1.734 118.634 120.300 0.114 0.000 3.389 116 Y HA -0.216 4.333 4.550 -0.001 0.000 0.213 116 Y C 0.296 176.221 175.900 0.042 0.000 1.272 116 Y CA 0.526 58.727 58.100 0.169 0.000 1.444 116 Y CB -2.868 35.677 38.460 0.142 0.000 1.445 116 Y HN 0.448 nan 8.280 nan 0.000 0.583 117 N N 0.222 118.911 118.700 -0.017 0.000 2.558 117 N HA 0.232 4.971 4.740 -0.001 0.000 0.285 117 N C 0.612 175.892 175.510 -0.384 0.000 1.112 117 N CA -0.191 52.781 53.050 -0.130 0.000 0.857 117 N CB 1.303 39.743 38.487 -0.078 0.000 1.376 117 N HN 0.373 nan 8.380 nan 0.000 0.526 118 Q N 2.876 122.385 119.800 -0.485 0.000 2.061 118 Q HA -0.076 4.264 4.340 -0.001 0.000 0.204 118 Q C 1.455 177.224 176.000 -0.385 0.000 0.984 118 Q CA 2.358 57.754 55.803 -0.678 0.000 0.846 118 Q CB -0.373 28.151 28.738 -0.357 0.000 0.902 118 Q HN 0.795 nan 8.270 nan 0.000 0.421 119 G N 0.470 109.120 108.800 -0.250 0.000 2.553 119 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.218 119 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.218 119 G C 1.485 176.297 174.900 -0.147 0.000 1.195 119 G CA 1.285 46.277 45.100 -0.180 0.000 0.779 119 G HN 0.552 nan 8.290 nan 0.000 0.577 120 A N 0.074 122.807 122.820 -0.145 0.000 1.902 120 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 120 A C 2.397 179.942 177.584 -0.064 0.000 1.181 120 A CA 1.789 53.775 52.037 -0.086 0.000 0.623 120 A CB -0.427 18.519 19.000 -0.090 0.000 0.818 120 A HN 0.465 nan 8.150 nan 0.000 0.443 121 L N -0.249 120.882 121.223 -0.152 0.000 2.027 121 L HA -0.066 4.274 4.340 -0.001 0.000 0.206 121 L C 2.293 179.117 176.870 -0.077 0.000 1.074 121 L CA 1.540 56.316 54.840 -0.108 0.000 0.745 121 L CB -0.428 41.537 42.059 -0.157 0.000 0.898 121 L HN 0.396 nan 8.230 nan 0.000 0.433 122 L N -1.698 119.422 121.223 -0.172 0.000 2.079 122 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 122 L C 2.533 179.349 176.870 -0.090 0.000 1.081 122 L CA 1.712 56.385 54.840 -0.279 0.000 0.752 122 L CB -0.771 40.986 42.059 -0.503 0.000 0.896 122 L HN 0.375 nan 8.230 nan 0.000 0.433 123 Y N 0.722 120.937 120.300 -0.142 0.000 2.145 123 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 123 Y C 2.846 178.718 175.900 -0.046 0.000 1.145 123 Y CA 1.921 59.976 58.100 -0.075 0.000 1.148 123 Y CB -0.183 38.232 38.460 -0.075 0.000 0.981 123 Y HN 0.096 nan 8.280 nan 0.000 0.507 124 S N 0.540 116.230 115.700 -0.016 0.000 2.368 124 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 124 S C 1.978 176.508 174.600 -0.117 0.000 1.030 124 S CA 1.789 59.869 58.200 -0.199 0.000 0.999 124 S CB -0.634 62.428 63.200 -0.229 0.000 0.844 124 S HN 0.532 nan 8.310 nan 0.000 0.459 125 I N 1.983 122.586 120.570 0.054 0.000 2.454 125 I HA -0.131 4.038 4.170 -0.001 0.000 0.254 125 I C 2.591 178.906 176.117 0.329 0.000 1.156 125 I CA 0.910 62.353 61.300 0.238 0.000 1.433 125 I CB -0.571 37.622 38.000 0.322 0.000 1.082 125 I HN 0.235 nan 8.210 nan 0.000 0.432 126 A N 1.300 124.234 122.820 0.189 0.000 1.969 126 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 126 A C 2.022 179.688 177.584 0.137 0.000 1.169 126 A CA 1.992 54.101 52.037 0.119 0.000 0.635 126 A CB -0.828 18.185 19.000 0.022 0.000 0.810 126 A HN 0.522 nan 8.150 nan 0.000 0.445 127 N N -0.931 117.787 118.700 0.030 0.000 2.368 127 N HA 0.060 4.799 4.740 -0.001 0.000 0.176 127 N C 0.298 175.872 175.510 0.107 0.000 1.021 127 N CA 0.862 53.927 53.050 0.024 0.000 0.888 127 N CB 0.141 38.490 38.487 -0.229 0.000 0.995 127 N HN 0.789 nan 8.380 nan 0.000 0.437 128 Q N -1.283 118.547 119.800 0.050 0.000 2.903 128 Q HA 0.251 4.591 4.340 -0.001 0.000 0.277 128 Q C -3.350 172.506 176.000 -0.239 0.000 0.933 128 Q CA -1.466 54.075 55.803 -0.437 0.000 0.822 128 Q CB 0.952 29.468 28.738 -0.370 0.000 1.693 128 Q HN -0.236 nan 8.270 nan 0.000 0.447 129 P HA 0.114 nan 4.420 nan 0.000 0.265 129 P C -0.901 176.415 177.300 0.027 0.000 1.187 129 P CA -0.025 63.035 63.100 -0.067 0.000 0.766 129 P CB 0.654 32.296 31.700 -0.096 0.000 0.820 130 V N 2.135 122.118 119.914 0.115 0.000 2.914 130 V HA 0.370 4.490 4.120 -0.001 0.000 0.314 130 V C 0.117 176.317 176.094 0.176 0.000 1.084 130 V CA -0.643 61.758 62.300 0.168 0.000 0.963 130 V CB 2.229 34.151 31.823 0.165 0.000 1.025 130 V HN 0.510 nan 8.190 nan 0.000 0.432 131 S N 2.748 118.577 115.700 0.215 0.000 2.499 131 S HA 0.628 5.097 4.470 -0.001 0.000 0.275 131 S C -0.758 173.975 174.600 0.223 0.000 1.257 131 S CA -0.176 58.147 58.200 0.204 0.000 1.050 131 S CB 0.700 64.045 63.200 0.243 0.000 0.937 131 S HN 0.574 nan 8.310 nan 0.000 0.490 132 V N 5.093 125.107 119.914 0.166 0.000 3.114 132 V HA 0.731 4.851 4.120 -0.001 0.000 0.308 132 V C -0.573 175.587 176.094 0.110 0.000 1.168 132 V CA -0.470 61.926 62.300 0.161 0.000 1.015 132 V CB 2.530 34.449 31.823 0.160 0.000 1.050 132 V HN 0.919 nan 8.190 nan 0.000 0.433 133 V N 2.966 122.947 119.914 0.112 0.000 2.960 133 V HA 0.963 5.083 4.120 -0.001 0.000 0.315 133 V C -1.092 175.026 176.094 0.040 0.000 1.087 133 V CA -0.662 61.675 62.300 0.062 0.000 0.982 133 V CB 1.698 33.584 31.823 0.104 0.000 1.039 133 V HN 1.160 nan 8.190 nan 0.000 0.437 134 L N -0.223 120.996 121.223 -0.007 0.000 2.630 134 L HA 0.598 4.937 4.340 -0.001 0.000 0.258 134 L C -0.656 176.166 176.870 -0.079 0.000 1.072 134 L CA -0.990 53.831 54.840 -0.032 0.000 0.885 134 L CB 1.629 43.673 42.059 -0.025 0.000 1.502 134 L HN 0.907 nan 8.230 nan 0.000 0.406 135 Q N 0.511 120.252 119.800 -0.099 0.000 2.377 135 Q HA 0.663 5.003 4.340 -0.001 0.000 0.249 135 Q C -0.121 175.705 176.000 -0.291 0.000 1.005 135 Q CA 0.322 56.060 55.803 -0.110 0.000 0.912 135 Q CB 1.409 30.129 28.738 -0.030 0.000 1.223 135 Q HN 0.963 nan 8.270 nan 0.000 0.459 136 A N 3.382 125.972 122.820 -0.383 0.000 2.288 136 A HA 0.262 4.582 4.320 -0.001 0.000 0.216 136 A C 1.583 179.078 177.584 -0.149 0.000 1.199 136 A CA 0.733 52.344 52.037 -0.709 0.000 0.891 136 A CB 0.266 18.716 19.000 -0.916 0.000 0.923 136 A HN 0.761 nan 8.150 nan 0.000 0.500 137 A N 0.234 123.030 122.820 -0.040 0.000 2.168 137 A HA 0.374 4.693 4.320 -0.001 0.000 0.215 137 A C 1.475 179.117 177.584 0.096 0.000 1.152 137 A CA 0.814 52.878 52.037 0.045 0.000 0.716 137 A CB -0.854 18.164 19.000 0.029 0.000 0.794 137 A HN 0.664 nan 8.150 nan 0.000 0.465 138 G N -0.261 108.615 108.800 0.127 0.000 2.527 138 G HA2 0.320 4.279 3.960 -0.001 0.000 0.248 138 G HA3 0.320 4.279 3.960 -0.001 0.000 0.248 138 G C 0.793 175.835 174.900 0.237 0.000 1.231 138 G CA 0.124 45.328 45.100 0.173 0.000 0.838 138 G HN 0.533 nan 8.290 nan 0.000 0.570 139 K N 0.141 120.662 120.400 0.202 0.000 2.228 139 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 139 K C 1.012 177.769 176.600 0.261 0.000 1.051 139 K CA 1.237 57.648 56.287 0.206 0.000 0.960 139 K CB 0.025 32.608 32.500 0.139 0.000 0.743 139 K HN 0.447 nan 8.250 nan 0.000 0.458 140 D N 1.013 121.599 120.400 0.310 0.000 2.116 140 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 140 D C 1.745 178.298 176.300 0.422 0.000 0.998 140 D CA 1.328 55.574 54.000 0.409 0.000 0.836 140 D CB -0.299 40.796 40.800 0.491 0.000 0.951 140 D HN 0.235 nan 8.370 nan 0.000 0.449 141 F N 1.977 122.073 119.950 0.244 0.000 2.046 141 F HA -0.214 4.312 4.527 -0.001 0.000 0.297 141 F C 2.641 178.627 175.800 0.310 0.000 1.123 141 F CA 1.627 59.615 58.000 -0.020 0.000 1.199 141 F CB -0.247 38.764 39.000 0.018 0.000 0.972 141 F HN -0.105 nan 8.300 nan 0.000 0.474 142 Q N -0.344 119.821 119.800 0.608 0.000 2.135 142 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 142 Q C 1.937 178.205 176.000 0.446 0.000 0.981 142 Q CA 1.213 57.365 55.803 0.580 0.000 0.856 142 Q CB -0.404 28.514 28.738 0.300 0.000 0.902 142 Q HN 0.342 nan 8.270 nan 0.000 0.425 143 L N 0.032 121.422 121.223 0.278 0.000 2.552 143 L HA 0.001 4.341 4.340 -0.001 0.000 0.227 143 L C 0.570 177.480 176.870 0.066 0.000 1.146 143 L CA 0.462 55.400 54.840 0.162 0.000 0.858 143 L CB -1.413 40.723 42.059 0.128 0.000 0.969 143 L HN 0.227 nan 8.230 nan 0.000 0.451 144 Y N 2.246 122.455 120.300 -0.152 0.000 2.904 144 Y HA -0.100 4.450 4.550 -0.001 0.000 0.336 144 Y C 1.291 176.858 175.900 -0.554 0.000 1.263 144 Y CA 0.654 58.513 58.100 -0.401 0.000 1.547 144 Y CB 0.323 38.330 38.460 -0.755 0.000 1.272 144 Y HN 0.281 nan 8.280 nan 0.000 0.596 145 R N 3.259 123.135 120.500 -1.040 0.000 2.544 145 R HA 0.561 4.900 4.340 -0.001 0.000 0.426 145 R C -0.152 175.651 176.300 -0.829 0.000 0.943 145 R CA 0.021 55.611 56.100 -0.850 0.000 1.162 145 R CB 0.296 30.343 30.300 -0.422 0.000 1.588 145 R HN 0.874 nan 8.270 nan 0.000 0.563 146 G N -0.547 107.534 108.800 -1.198 0.000 2.347 146 G HA2 0.417 4.376 3.960 -0.001 0.000 0.303 146 G HA3 0.417 4.376 3.960 -0.001 0.000 0.303 146 G C -0.670 173.904 174.900 -0.543 0.000 1.481 146 G CA -0.047 44.667 45.100 -0.643 0.000 0.914 146 G HN 0.689 nan 8.290 nan 0.000 0.638 147 G N -1.283 107.449 108.800 -0.113 0.000 2.484 147 G HA2 0.360 4.319 3.960 -0.001 0.000 0.685 147 G HA3 0.360 4.319 3.960 -0.001 0.000 0.685 147 G C -0.720 174.345 174.900 0.275 0.000 1.294 147 G CA -0.318 44.854 45.100 0.121 0.000 0.879 147 G HN 1.277 nan 8.290 nan 0.000 0.646 148 I N 1.339 122.018 120.570 0.181 0.000 2.291 148 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 148 I C 0.192 176.442 176.117 0.223 0.000 1.064 148 I CA -0.412 60.990 61.300 0.171 0.000 1.269 148 I CB 0.618 38.689 38.000 0.119 0.000 1.418 148 I HN 0.441 nan 8.210 nan 0.000 0.485 149 F N 7.757 127.756 119.950 0.081 0.000 2.424 149 F HA 0.285 4.811 4.527 -0.001 0.000 0.356 149 F C 0.573 176.415 175.800 0.070 0.000 1.110 149 F CA -0.252 57.779 58.000 0.052 0.000 1.161 149 F CB 0.818 39.734 39.000 -0.141 0.000 1.115 149 F HN 0.206 nan 8.300 nan 0.000 0.507 150 V N 4.850 124.437 119.914 -0.545 0.000 3.276 150 V HA 0.502 4.622 4.120 -0.001 0.000 0.319 150 V C 0.933 176.706 176.094 -0.535 0.000 1.427 150 V CA 0.153 62.236 62.300 -0.362 0.000 1.102 150 V CB -0.754 30.970 31.823 -0.165 0.000 1.020 150 V HN 1.239 nan 8.190 nan 0.000 0.456 151 G N 1.768 109.823 108.800 -1.242 0.000 2.545 151 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.216 151 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.216 151 G C -2.721 171.891 174.900 -0.479 0.000 1.314 151 G CA -0.359 44.296 45.100 -0.741 0.000 0.906 151 G HN 0.367 nan 8.290 nan 0.000 0.563 152 P HA 0.537 nan 4.420 nan 0.000 0.272 152 P C 0.211 177.587 177.300 0.127 0.000 1.223 152 P CA 0.724 63.819 63.100 -0.008 0.000 0.784 152 P CB 0.869 32.588 31.700 0.032 0.000 0.923 153 c N -1.376 117.289 118.600 0.109 0.000 3.249 153 c HA 0.741 5.310 4.570 -0.001 0.000 0.358 153 c C 0.340 174.485 174.090 0.091 0.000 1.187 153 c CA -0.462 55.956 56.329 0.149 0.000 1.170 153 c CB 1.179 43.837 42.510 0.248 0.000 1.478 153 c HN 0.731 nan 8.230 nan 0.000 0.508 154 G N 0.886 109.731 108.800 0.076 0.000 2.510 154 G HA2 0.508 4.468 3.960 -0.001 0.000 0.280 154 G HA3 0.508 4.468 3.960 -0.001 0.000 0.280 154 G C 0.208 175.122 174.900 0.023 0.000 1.386 154 G CA -0.347 44.781 45.100 0.046 0.000 1.047 154 G HN 0.900 nan 8.290 nan 0.000 0.527 155 N N -0.978 117.709 118.700 -0.023 0.000 2.187 155 N HA 0.058 4.797 4.740 -0.001 0.000 0.212 155 N C 0.007 175.461 175.510 -0.094 0.000 1.152 155 N CA 0.014 53.005 53.050 -0.099 0.000 0.872 155 N CB 0.775 39.090 38.487 -0.287 0.000 1.025 155 N HN 0.584 nan 8.380 nan 0.000 0.514 156 K N 1.092 121.465 120.400 -0.044 0.000 2.142 156 K HA 0.247 4.567 4.320 -0.001 0.000 0.250 156 K C 0.385 176.981 176.600 -0.007 0.000 1.148 156 K CA -0.558 55.714 56.287 -0.024 0.000 1.040 156 K CB 0.141 32.636 32.500 -0.008 0.000 1.569 156 K HN -0.140 nan 8.250 nan 0.000 0.361 157 V N 0.387 120.299 119.914 -0.004 0.000 2.694 157 V HA 0.072 4.192 4.120 -0.001 0.000 0.306 157 V C 0.042 176.161 176.094 0.040 0.000 1.054 157 V CA 0.126 62.435 62.300 0.015 0.000 1.161 157 V CB 0.561 32.404 31.823 0.034 0.000 0.916 157 V HN 0.942 nan 8.190 nan 0.000 0.490 158 D N 0.559 120.987 120.400 0.047 0.000 2.530 158 D HA 0.147 4.786 4.640 -0.001 0.000 0.290 158 D C -0.159 176.229 176.300 0.148 0.000 1.398 158 D CA 0.157 54.207 54.000 0.083 0.000 0.848 158 D CB -0.715 40.117 40.800 0.053 0.000 1.279 158 D HN 0.862 nan 8.370 nan 0.000 0.483 159 H N 0.670 119.726 119.070 -0.025 0.000 3.149 159 H HA 0.700 5.255 4.556 -0.001 0.000 0.334 159 H C -1.373 173.926 175.328 -0.047 0.000 1.000 159 H CA -0.402 55.615 56.048 -0.052 0.000 1.415 159 H CB 1.544 31.204 29.762 -0.169 0.000 1.819 159 H HN 0.173 nan 8.280 nan 0.000 0.486 160 A N 4.257 126.893 122.820 -0.307 0.000 2.331 160 A HA 0.675 4.994 4.320 -0.001 0.000 0.283 160 A C -0.593 176.726 177.584 -0.442 0.000 1.142 160 A CA -0.144 51.768 52.037 -0.207 0.000 0.812 160 A CB 0.484 19.474 19.000 -0.017 0.000 1.074 160 A HN 0.490 nan 8.150 nan 0.000 0.497 161 V N 0.092 119.857 119.914 -0.248 0.000 3.069 161 V HA 0.865 4.984 4.120 -0.001 0.000 0.312 161 V C -0.062 176.006 176.094 -0.044 0.000 1.369 161 V CA -0.064 62.108 62.300 -0.215 0.000 1.047 161 V CB 2.086 33.765 31.823 -0.239 0.000 1.098 161 V HN 1.413 nan 8.190 nan 0.000 0.473 162 A N 0.150 122.971 122.820 0.002 0.000 2.414 162 A HA 0.920 5.240 4.320 -0.001 0.000 0.306 162 A C -0.538 177.128 177.584 0.136 0.000 1.054 162 A CA -0.120 51.964 52.037 0.078 0.000 0.724 162 A CB 1.579 20.621 19.000 0.070 0.000 1.267 162 A HN 1.491 nan 8.150 nan 0.000 0.418 163 A N 1.295 124.219 122.820 0.173 0.000 2.276 163 A HA 0.534 4.854 4.320 -0.001 0.000 0.300 163 A C 0.615 178.362 177.584 0.271 0.000 1.235 163 A CA 0.193 52.367 52.037 0.228 0.000 0.867 163 A CB 0.006 19.143 19.000 0.229 0.000 1.137 163 A HN 1.959 nan 8.150 nan 0.000 0.527 164 V N 0.526 120.634 119.914 0.323 0.000 3.276 164 V HA 0.673 4.793 4.120 -0.001 0.000 0.319 164 V C 0.490 176.807 176.094 0.372 0.000 1.427 164 V CA 0.479 63.021 62.300 0.402 0.000 1.102 164 V CB -0.579 31.478 31.823 0.391 0.000 1.020 164 V HN 1.422 nan 8.190 nan 0.000 0.456 165 G N -0.001 108.965 108.800 0.277 0.000 2.430 165 G HA2 0.626 4.586 3.960 -0.001 0.000 0.300 165 G HA3 0.626 4.586 3.960 -0.001 0.000 0.300 165 G C -1.663 173.329 174.900 0.153 0.000 1.330 165 G CA -0.074 45.086 45.100 0.101 0.000 0.813 165 G HN 1.183 nan 8.290 nan 0.000 0.487 166 Y N -2.489 117.795 120.300 -0.026 0.000 2.687 166 Y HA 0.783 5.332 4.550 -0.001 0.000 0.338 166 Y C -0.127 175.419 175.900 -0.590 0.000 1.189 166 Y CA -0.883 57.051 58.100 -0.277 0.000 1.097 166 Y CB 0.788 39.136 38.460 -0.188 0.000 1.342 166 Y HN 1.464 nan 8.280 nan 0.000 0.461 167 G N 0.186 108.458 108.800 -0.881 0.000 3.015 167 G HA2 0.592 4.552 3.960 -0.001 0.000 0.281 167 G HA3 0.592 4.552 3.960 -0.001 0.000 0.281 167 G C -2.752 171.857 174.900 -0.485 0.000 1.386 167 G CA -2.209 42.328 45.100 -0.939 0.000 0.959 167 G HN 0.388 nan 8.290 nan 0.000 0.522 168 P HA -0.098 nan 4.420 nan 0.000 0.216 168 P C 1.116 178.369 177.300 -0.078 0.000 1.153 168 P CA 1.851 64.840 63.100 -0.185 0.000 0.858 168 P CB 0.064 31.703 31.700 -0.101 0.000 0.789 169 N N -3.348 115.357 118.700 0.007 0.000 2.184 169 N HA 0.098 4.838 4.740 -0.001 0.000 0.206 169 N C -0.006 175.637 175.510 0.221 0.000 1.151 169 N CA -0.488 52.639 53.050 0.128 0.000 0.878 169 N CB 0.052 38.659 38.487 0.200 0.000 1.014 169 N HN 0.237 nan 8.380 nan 0.000 0.512 170 Y N -1.692 118.682 120.300 0.124 0.000 2.744 170 Y HA 0.620 5.169 4.550 -0.001 0.000 0.330 170 Y C -1.579 174.439 175.900 0.196 0.000 1.263 170 Y CA -1.663 56.529 58.100 0.154 0.000 1.065 170 Y CB 1.036 39.590 38.460 0.157 0.000 1.306 170 Y HN -0.264 nan 8.280 nan 0.000 0.459 171 I N 2.262 123.074 120.570 0.403 0.000 2.474 171 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 171 I C -1.239 175.166 176.117 0.479 0.000 1.005 171 I CA -1.047 60.462 61.300 0.348 0.000 1.113 171 I CB 1.988 40.167 38.000 0.297 0.000 1.289 171 I HN 0.565 nan 8.210 nan 0.000 0.436 172 L N 7.649 129.149 121.223 0.461 0.000 2.305 172 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 172 L C -0.868 176.221 176.870 0.365 0.000 1.085 172 L CA 0.316 55.416 54.840 0.432 0.000 0.813 172 L CB 0.706 43.001 42.059 0.394 0.000 1.157 172 L HN 0.365 nan 8.230 nan 0.000 0.436 173 I N 4.779 125.563 120.570 0.357 0.000 2.545 173 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 173 I C -0.454 175.822 176.117 0.265 0.000 1.040 173 I CA -0.449 61.023 61.300 0.287 0.000 1.068 173 I CB 1.817 39.937 38.000 0.200 0.000 1.251 173 I HN 0.510 nan 8.210 nan 0.000 0.424 174 K N 4.879 125.340 120.400 0.102 0.000 2.253 174 K HA 0.352 4.672 4.320 -0.001 0.000 0.277 174 K C -0.510 175.953 176.600 -0.230 0.000 1.053 174 K CA -0.449 55.646 56.287 -0.320 0.000 0.892 174 K CB 0.594 32.970 32.500 -0.206 0.000 1.102 174 K HN 0.539 nan 8.250 nan 0.000 0.469 175 N N 0.986 119.514 118.700 -0.287 0.000 2.458 175 N HA 0.129 4.868 4.740 -0.001 0.000 0.271 175 N C -0.329 174.951 175.510 -0.382 0.000 1.210 175 N CA -0.436 52.369 53.050 -0.408 0.000 0.978 175 N CB 1.399 39.466 38.487 -0.700 0.000 1.206 175 N HN 0.563 nan 8.380 nan 0.000 0.536 176 S N -0.710 114.719 115.700 -0.452 0.000 2.588 176 S HA 0.309 4.778 4.470 -0.001 0.000 0.245 176 S C -0.203 174.314 174.600 -0.138 0.000 1.021 176 S CA -0.801 57.171 58.200 -0.380 0.000 1.006 176 S CB -0.332 62.519 63.200 -0.582 0.000 0.830 176 S HN 0.382 nan 8.310 nan 0.000 0.468 177 W N 1.580 122.681 121.300 -0.332 0.000 2.365 177 W HA 0.770 5.430 4.660 -0.001 0.000 0.410 177 W C 1.219 177.660 176.519 -0.129 0.000 1.634 177 W CA -1.034 56.137 57.345 -0.290 0.000 1.761 177 W CB -0.328 28.819 29.460 -0.522 0.000 1.485 177 W HN 0.241 nan 8.180 nan 0.000 0.706 178 G N -0.327 108.582 108.800 0.183 0.000 2.489 178 G HA2 0.276 4.236 3.960 -0.001 0.000 0.271 178 G HA3 0.276 4.236 3.960 -0.001 0.000 0.271 178 G C 0.748 175.753 174.900 0.175 0.000 1.427 178 G CA 0.496 45.672 45.100 0.127 0.000 1.057 178 G HN 0.413 nan 8.290 nan 0.000 0.532 179 T N -3.227 111.409 114.554 0.137 0.000 3.055 179 T HA 0.090 4.440 4.350 -0.001 0.000 0.265 179 T C 2.166 176.957 174.700 0.153 0.000 1.111 179 T CA 1.199 63.386 62.100 0.145 0.000 1.118 179 T CB -0.014 68.921 68.868 0.112 0.000 0.909 179 T HN 0.579 nan 8.240 nan 0.000 0.501 180 G N -0.066 108.825 108.800 0.150 0.000 2.679 180 G HA2 0.107 4.067 3.960 -0.001 0.000 0.212 180 G HA3 0.107 4.067 3.960 -0.001 0.000 0.212 180 G C 0.077 175.089 174.900 0.187 0.000 1.137 180 G CA -0.504 44.673 45.100 0.128 0.000 0.787 180 G HN 0.656 nan 8.290 nan 0.000 0.534 181 W N 0.583 121.921 121.300 0.063 0.000 2.512 181 W HA 0.499 5.159 4.660 -0.001 0.000 0.335 181 W C 1.140 177.702 176.519 0.071 0.000 1.088 181 W CA 0.295 57.693 57.345 0.087 0.000 1.236 181 W CB 1.220 30.799 29.460 0.199 0.000 1.307 181 W HN 0.433 nan 8.180 nan 0.000 0.567 182 G N 3.087 111.208 108.800 -1.132 0.000 2.684 182 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.332 182 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.332 182 G C -0.179 174.435 174.900 -0.477 0.000 1.306 182 G CA 0.763 45.170 45.100 -1.155 0.000 1.002 182 G HN 0.696 nan 8.290 nan 0.000 0.545 183 E N 2.109 122.219 120.200 -0.150 0.000 1.998 183 E HA 0.365 4.715 4.350 -0.001 0.000 0.257 183 E C 0.302 176.991 176.600 0.149 0.000 1.038 183 E CA 0.135 56.526 56.400 -0.015 0.000 0.869 183 E CB -0.545 29.178 29.700 0.039 0.000 1.135 183 E HN 0.546 nan 8.360 nan 0.000 0.430 184 N N 1.901 120.662 118.700 0.102 0.000 2.725 184 N HA -0.274 4.466 4.740 -0.001 0.000 0.249 184 N C 0.688 176.373 175.510 0.292 0.000 1.103 184 N CA 0.107 53.263 53.050 0.176 0.000 0.707 184 N CB -0.604 37.980 38.487 0.162 0.000 1.043 184 N HN 0.819 nan 8.380 nan 0.000 0.553 185 G N -2.220 106.756 108.800 0.292 0.000 2.176 185 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.232 185 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.232 185 G C -0.216 174.820 174.900 0.225 0.000 0.986 185 G CA 0.349 45.631 45.100 0.303 0.000 0.643 185 G HN 0.434 nan 8.290 nan 0.000 0.522 186 Y N -0.536 119.941 120.300 0.295 0.000 2.567 186 Y HA 0.833 5.382 4.550 -0.001 0.000 0.333 186 Y C 0.269 176.328 175.900 0.266 0.000 1.106 186 Y CA -1.352 56.910 58.100 0.271 0.000 1.157 186 Y CB 1.633 40.190 38.460 0.161 0.000 1.277 186 Y HN 0.090 nan 8.280 nan 0.000 0.490 187 I N 2.113 122.902 120.570 0.365 0.000 2.569 187 I HA 0.383 4.553 4.170 -0.001 0.000 0.290 187 I C -1.211 174.972 176.117 0.109 0.000 1.088 187 I CA -1.237 60.097 61.300 0.057 0.000 1.047 187 I CB 1.686 39.595 38.000 -0.150 0.000 1.237 187 I HN 0.682 nan 8.210 nan 0.000 0.421 188 R N 7.807 128.349 120.500 0.070 0.000 2.215 188 R HA 0.599 4.938 4.340 -0.001 0.000 0.336 188 R C -0.583 175.818 176.300 0.169 0.000 0.996 188 R CA -0.577 55.591 56.100 0.113 0.000 0.847 188 R CB 1.333 31.535 30.300 -0.163 0.000 1.127 188 R HN 0.455 nan 8.270 nan 0.000 0.465 189 I N 2.740 123.465 120.570 0.259 0.000 2.353 189 I HA 0.194 4.363 4.170 -0.001 0.000 0.293 189 I C 0.715 177.003 176.117 0.285 0.000 0.992 189 I CA -0.827 60.638 61.300 0.274 0.000 1.268 189 I CB 1.180 39.340 38.000 0.267 0.000 1.387 189 I HN 0.287 nan 8.210 nan 0.000 0.478 190 K N 7.342 127.878 120.400 0.227 0.000 2.451 190 K HA 0.125 4.445 4.320 -0.001 0.000 0.280 190 K C -0.020 176.682 176.600 0.169 0.000 1.020 190 K CA 0.050 56.453 56.287 0.193 0.000 1.008 190 K CB 0.776 33.346 32.500 0.115 0.000 0.917 190 K HN 0.749 nan 8.250 nan 0.000 0.478 191 R N 0.633 121.234 120.500 0.170 0.000 2.923 191 R HA 0.554 4.894 4.340 -0.001 0.000 0.252 191 R C 0.374 176.744 176.300 0.117 0.000 1.130 191 R CA -0.213 55.989 56.100 0.170 0.000 1.043 191 R CB 0.506 30.903 30.300 0.162 0.000 1.205 191 R HN 0.568 nan 8.270 nan 0.000 0.495 192 G N 0.079 108.953 108.800 0.123 0.000 2.221 192 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.265 192 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.265 192 G C 0.477 175.415 174.900 0.065 0.000 1.041 192 G CA 0.674 45.819 45.100 0.074 0.000 0.807 192 G HN 0.652 nan 8.290 nan 0.000 0.502 193 T N -0.399 114.203 114.554 0.079 0.000 2.951 193 T HA 0.307 4.656 4.350 -0.001 0.000 0.268 193 T C 2.246 176.970 174.700 0.040 0.000 1.073 193 T CA 2.173 64.303 62.100 0.050 0.000 1.134 193 T CB -0.392 68.503 68.868 0.046 0.000 0.884 193 T HN 2.133 nan 8.240 nan 0.000 0.479 194 G N 2.161 110.998 108.800 0.062 0.000 2.147 194 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 194 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 194 G C -0.050 174.868 174.900 0.030 0.000 1.005 194 G CA 0.278 45.405 45.100 0.046 0.000 0.713 194 G HN 0.690 nan 8.290 nan 0.000 0.515 195 N N -0.479 118.249 118.700 0.046 0.000 2.456 195 N HA 0.557 5.297 4.740 -0.001 0.000 0.288 195 N C 1.368 176.910 175.510 0.052 0.000 1.059 195 N CA 0.550 53.594 53.050 -0.010 0.000 0.946 195 N CB 1.562 40.040 38.487 -0.015 0.000 1.150 195 N HN 0.132 nan 8.380 nan 0.000 0.479 196 S N 3.072 118.737 115.700 -0.058 0.000 2.406 196 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 196 S C 1.129 175.912 174.600 0.305 0.000 1.020 196 S CA 0.794 59.035 58.200 0.069 0.000 0.965 196 S CB -0.427 62.698 63.200 -0.124 0.000 0.798 196 S HN 0.647 nan 8.310 nan 0.000 0.488 197 Y N 1.833 122.210 120.300 0.128 0.000 2.242 197 Y HA 0.277 4.826 4.550 -0.001 0.000 0.291 197 Y C 1.837 177.704 175.900 -0.056 0.000 1.137 197 Y CA 0.065 58.261 58.100 0.161 0.000 1.181 197 Y CB -1.087 37.394 38.460 0.035 0.000 0.989 197 Y HN 0.481 nan 8.280 nan 0.000 0.527 198 G N -0.750 107.969 108.800 -0.135 0.000 2.699 198 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 198 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 198 G C -0.926 173.822 174.900 -0.255 0.000 1.301 198 G CA -0.734 43.909 45.100 -0.762 0.000 0.816 198 G HN 0.058 nan 8.290 nan 0.000 0.595 199 V N 0.999 120.800 119.914 -0.189 0.000 2.540 199 V HA 0.272 4.391 4.120 -0.001 0.000 0.297 199 V C 1.845 177.956 176.094 0.027 0.000 1.024 199 V CA 1.012 63.300 62.300 -0.022 0.000 1.105 199 V CB 0.142 31.982 31.823 0.028 0.000 0.938 199 V HN 2.106 nan 8.190 nan 0.000 0.482 200 c N 3.266 121.906 118.600 0.067 0.000 4.392 200 c HA -0.155 4.414 4.570 -0.001 0.000 0.280 200 c C 1.574 175.680 174.090 0.027 0.000 1.381 200 c CA 0.468 56.846 56.329 0.082 0.000 1.871 200 c CB -2.355 40.251 42.510 0.160 0.000 1.323 200 c HN 2.070 nan 8.230 nan 0.000 0.772 201 G N -0.790 108.019 108.800 0.015 0.000 2.147 201 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 201 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 201 G C 0.436 175.348 174.900 0.020 0.000 1.005 201 G CA 0.447 45.558 45.100 0.019 0.000 0.713 201 G HN 1.082 nan 8.290 nan 0.000 0.515 202 L N -0.718 120.462 121.223 -0.071 0.000 2.189 202 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 202 L C 2.086 179.049 176.870 0.155 0.000 1.097 202 L CA 1.999 56.817 54.840 -0.037 0.000 0.764 202 L CB -0.355 41.617 42.059 -0.145 0.000 0.900 202 L HN 0.441 nan 8.230 nan 0.000 0.436 203 Y N -1.871 118.517 120.300 0.146 0.000 2.524 203 Y HA 0.226 4.775 4.550 -0.001 0.000 0.266 203 Y C 2.202 178.051 175.900 -0.084 0.000 1.180 203 Y CA -0.038 58.105 58.100 0.072 0.000 1.244 203 Y CB -1.579 36.965 38.460 0.140 0.000 1.125 203 Y HN 0.058 nan 8.280 nan 0.000 0.524 204 T N -1.399 113.225 114.554 0.117 0.000 2.821 204 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 204 T C 0.685 175.318 174.700 -0.111 0.000 1.046 204 T CA 1.446 63.531 62.100 -0.026 0.000 1.139 204 T CB -0.057 68.879 68.868 0.113 0.000 0.871 204 T HN 0.144 nan 8.240 nan 0.000 0.454 205 S N 0.606 116.305 115.700 -0.001 0.000 2.392 205 S HA 0.435 4.904 4.470 -0.001 0.000 0.246 205 S C -1.271 173.389 174.600 0.101 0.000 0.999 205 S CA -0.657 57.561 58.200 0.029 0.000 1.059 205 S CB 0.705 64.023 63.200 0.198 0.000 1.194 205 S HN 0.195 nan 8.310 nan 0.000 0.421 206 S N 3.520 119.142 115.700 -0.130 0.000 2.503 206 S HA 0.906 5.375 4.470 -0.001 0.000 0.301 206 S C -1.257 173.195 174.600 -0.246 0.000 1.087 206 S CA -0.487 57.710 58.200 -0.005 0.000 1.042 206 S CB 0.951 64.164 63.200 0.022 0.000 1.043 206 S HN 0.543 nan 8.310 nan 0.000 0.489 207 F N 1.061 121.097 119.950 0.142 0.000 2.626 207 F HA 0.667 5.193 4.527 -0.001 0.000 0.311 207 F C -0.929 174.972 175.800 0.167 0.000 1.088 207 F CA -0.949 57.101 58.000 0.083 0.000 0.949 207 F CB 1.598 40.642 39.000 0.074 0.000 1.322 207 F HN 0.666 nan 8.300 nan 0.000 0.461 208 Y N -0.570 119.855 120.300 0.209 0.000 2.571 208 Y HA 0.780 5.330 4.550 -0.001 0.000 0.341 208 Y C -3.386 172.565 175.900 0.084 0.000 1.076 208 Y CA -3.470 54.695 58.100 0.108 0.000 1.029 208 Y CB 0.795 39.282 38.460 0.046 0.000 1.308 208 Y HN 0.233 nan 8.280 nan 0.000 0.461 209 P HA 0.330 nan 4.420 nan 0.000 0.276 209 P C -0.956 176.400 177.300 0.093 0.000 1.252 209 P CA -0.323 62.793 63.100 0.026 0.000 0.802 209 P CB 2.386 34.088 31.700 0.003 0.000 1.035 210 V N 1.669 121.598 119.914 0.026 0.000 2.555 210 V HA 0.545 4.664 4.120 -0.001 0.000 0.302 210 V C 0.322 176.415 176.094 -0.003 0.000 1.038 210 V CA -0.290 62.036 62.300 0.044 0.000 0.887 210 V CB 1.332 33.161 31.823 0.010 0.000 0.991 210 V HN 0.661 nan 8.190 nan 0.000 0.434 211 K N 3.218 123.617 120.400 -0.002 0.000 2.522 211 K HA 0.472 4.792 4.320 -0.001 0.000 0.275 211 K C -0.767 175.825 176.600 -0.013 0.000 1.006 211 K CA -0.729 55.543 56.287 -0.025 0.000 0.890 211 K CB 2.319 34.793 32.500 -0.043 0.000 1.475 211 K HN 0.710 nan 8.250 nan 0.000 0.441 212 N N 0.000 118.689 118.700 -0.018 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 212 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667