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 3ima_1_C DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNEYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD 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 0.000 176.192 176.117 0.125 0.000 1.063 1 I CA 0.000 61.377 61.300 0.129 0.000 1.566 1 I CB 0.000 38.127 38.000 0.212 0.000 1.214 2 P HA 0.232 nan 4.420 nan 0.000 0.271 2 P C 0.784 178.143 177.300 0.098 0.000 1.233 2 P CA -0.057 63.091 63.100 0.079 0.000 0.795 2 P CB 0.817 32.521 31.700 0.008 0.000 0.936 3 E N -0.804 119.407 120.200 0.018 0.000 2.076 3 E HA -0.088 4.268 4.350 0.010 0.000 0.190 3 E C -0.353 176.041 176.600 -0.344 0.000 0.979 3 E CA 0.735 57.083 56.400 -0.086 0.000 0.807 3 E CB 0.044 29.723 29.700 -0.035 0.000 0.761 3 E HN 0.463 nan 8.360 nan 0.000 0.454 4 Y N -0.635 119.543 120.300 -0.203 0.000 2.462 4 Y HA 0.509 5.065 4.550 0.010 0.000 0.346 4 Y C -0.860 174.711 175.900 -0.549 0.000 0.976 4 Y CA -1.009 56.861 58.100 -0.383 0.000 1.044 4 Y CB 2.344 40.688 38.460 -0.194 0.000 1.230 4 Y HN -0.270 nan 8.280 nan 0.000 0.455 5 V N 2.599 122.124 119.914 -0.648 0.000 2.623 5 V HA 0.377 4.503 4.120 0.010 0.000 0.304 5 V C -1.495 174.359 176.094 -0.399 0.000 1.054 5 V CA -0.682 61.248 62.300 -0.618 0.000 0.882 5 V CB 1.980 33.329 31.823 -0.791 0.000 1.002 5 V HN 0.760 nan 8.190 nan 0.000 0.424 6 D N 2.963 123.132 120.400 -0.385 0.000 2.328 6 D HA 0.273 4.919 4.640 0.010 0.000 0.243 6 D C 0.225 176.384 176.300 -0.236 0.000 1.324 6 D CA -0.416 53.456 54.000 -0.212 0.000 0.966 6 D CB 0.748 41.474 40.800 -0.124 0.000 1.324 6 D HN 0.453 nan 8.370 nan 0.000 0.549 7 W N 2.206 123.513 121.300 0.012 0.000 2.480 7 W HA -0.039 4.628 4.660 0.012 0.000 0.257 7 W C 2.005 178.539 176.519 0.024 0.000 1.235 7 W CA 0.138 57.498 57.345 0.024 0.000 1.218 7 W CB 0.130 29.619 29.460 0.048 0.000 1.131 7 W HN 0.307 nan 8.180 nan 0.000 0.606 8 R N -0.070 120.526 120.500 0.159 0.000 2.115 8 R HA -0.127 4.219 4.340 0.010 0.000 0.226 8 R C 1.917 178.250 176.300 0.054 0.000 1.100 8 R CA 1.237 57.399 56.100 0.103 0.000 0.980 8 R CB -0.419 29.894 30.300 0.022 0.000 0.875 8 R HN 0.347 nan 8.270 nan 0.000 0.445 9 Q N 0.173 119.972 119.800 -0.001 0.000 2.369 9 Q HA -0.046 4.300 4.340 0.010 0.000 0.206 9 Q C 1.349 177.351 176.000 0.004 0.000 0.963 9 Q CA 0.760 56.548 55.803 -0.025 0.000 0.894 9 Q CB 0.274 28.965 28.738 -0.078 0.000 0.965 9 Q HN 0.096 nan 8.270 nan 0.000 0.475 10 K N -0.642 119.790 120.400 0.053 0.000 2.379 10 K HA 0.091 4.418 4.320 0.010 0.000 0.194 10 K C 0.910 177.593 176.600 0.138 0.000 1.031 10 K CA 0.764 57.119 56.287 0.113 0.000 1.037 10 K CB 0.874 33.516 32.500 0.237 0.000 0.824 10 K HN 0.307 nan 8.250 nan 0.000 0.516 11 G N 1.395 110.272 108.800 0.128 0.000 2.182 11 G HA2 -0.279 3.687 3.960 0.010 0.000 0.248 11 G HA3 -0.279 3.687 3.960 0.010 0.000 0.248 11 G C 0.503 175.479 174.900 0.126 0.000 1.042 11 G CA 0.351 45.515 45.100 0.106 0.000 0.775 11 G HN 0.380 nan 8.290 nan 0.000 0.501 12 A N -0.835 122.095 122.820 0.183 0.000 2.500 12 A HA 0.712 5.038 4.320 0.010 0.000 0.267 12 A C 0.486 178.150 177.584 0.134 0.000 1.290 12 A CA 0.618 52.746 52.037 0.151 0.000 0.928 12 A CB 0.716 19.823 19.000 0.179 0.000 1.066 12 A HN 1.102 nan 8.150 nan 0.000 0.516 13 V N 0.928 120.930 119.914 0.146 0.000 2.686 13 V HA 0.420 4.546 4.120 0.010 0.000 0.306 13 V C 0.380 176.547 176.094 0.121 0.000 1.065 13 V CA -0.289 62.102 62.300 0.151 0.000 0.894 13 V CB 1.783 33.739 31.823 0.223 0.000 1.004 13 V HN 0.505 nan 8.190 nan 0.000 0.424 14 T N 2.946 117.558 114.554 0.096 0.000 2.824 14 T HA 0.567 4.923 4.350 0.010 0.000 0.277 14 T C -2.451 172.309 174.700 0.099 0.000 0.975 14 T CA -1.726 60.416 62.100 0.069 0.000 0.966 14 T CB 1.372 70.257 68.868 0.028 0.000 1.054 14 T HN 0.504 nan 8.240 nan 0.000 0.533 15 P HA 0.195 nan 4.420 nan 0.000 0.272 15 P C -0.070 177.278 177.300 0.080 0.000 1.223 15 P CA -0.497 62.661 63.100 0.097 0.000 0.784 15 P CB 0.278 32.023 31.700 0.074 0.000 0.923 16 V N 3.142 123.101 119.914 0.075 0.000 2.788 16 V HA -0.031 4.095 4.120 0.010 0.000 0.307 16 V C 1.041 177.156 176.094 0.036 0.000 1.069 16 V CA 0.771 63.078 62.300 0.010 0.000 1.173 16 V CB -0.537 31.279 31.823 -0.012 0.000 0.925 16 V HN 0.534 nan 8.190 nan 0.000 0.492 17 K N 2.879 123.295 120.400 0.026 0.000 2.306 17 K HA 0.488 4.814 4.320 0.010 0.000 0.236 17 K C -0.518 176.041 176.600 -0.068 0.000 1.013 17 K CA -0.979 55.339 56.287 0.050 0.000 0.857 17 K CB 1.279 33.910 32.500 0.219 0.000 1.214 17 K HN 0.570 nan 8.250 nan 0.000 0.449 18 N N 1.827 120.464 118.700 -0.105 0.000 2.448 18 N HA 0.050 4.796 4.740 0.010 0.000 0.279 18 N C 0.362 175.649 175.510 -0.373 0.000 1.025 18 N CA -0.081 52.863 53.050 -0.176 0.000 0.898 18 N CB 1.366 39.839 38.487 -0.023 0.000 1.303 18 N HN 0.529 nan 8.380 nan 0.000 0.495 19 Q N 2.446 121.843 119.800 -0.673 0.000 2.436 19 Q HA 0.156 4.503 4.340 0.010 0.000 0.209 19 Q C 0.980 176.970 176.000 -0.016 0.000 0.965 19 Q CA 0.590 55.992 55.803 -0.670 0.000 0.910 19 Q CB -0.004 28.308 28.738 -0.710 0.000 0.980 19 Q HN 0.698 nan 8.270 nan 0.000 0.491 20 G N 1.760 110.529 108.800 -0.052 0.000 2.569 20 G HA2 -0.418 3.548 3.960 0.010 0.000 0.259 20 G HA3 -0.418 3.548 3.960 0.010 0.000 0.259 20 G C 0.505 175.370 174.900 -0.058 0.000 1.263 20 G CA 0.696 45.789 45.100 -0.011 0.000 0.928 20 G HN 0.755 nan 8.290 nan 0.000 0.572 21 S N -1.388 114.292 115.700 -0.033 0.000 2.660 21 S HA 0.287 4.763 4.470 0.010 0.000 0.223 21 S C 1.099 175.692 174.600 -0.012 0.000 0.963 21 S CA 1.007 59.177 58.200 -0.050 0.000 0.932 21 S CB -0.513 62.660 63.200 -0.044 0.000 0.775 21 S HN 1.660 nan 8.310 nan 0.000 0.531 22 c N 2.451 121.075 118.600 0.040 0.000 2.350 22 c HA 0.762 5.338 4.570 0.010 0.000 0.348 22 c C 1.300 175.451 174.090 0.103 0.000 1.260 22 c CA -0.576 55.806 56.329 0.089 0.000 1.966 22 c CB -0.293 42.307 42.510 0.150 0.000 2.380 22 c HN 0.559 nan 8.230 nan 0.000 0.535 23 G N 5.481 114.354 108.800 0.122 0.000 3.102 23 G HA2 0.408 4.374 3.960 0.010 0.000 0.264 23 G HA3 0.408 4.374 3.960 0.010 0.000 0.264 23 G C 0.361 175.404 174.900 0.239 0.000 0.788 23 G CA 0.384 45.581 45.100 0.162 0.000 2.029 23 G HN 1.096 nan 8.290 nan 0.000 0.608 27 A N 1.270 123.574 122.820 -0.859 0.000 1.898 27 A HA 0.110 4.436 4.320 0.010 0.000 0.214 27 A C 1.765 179.075 177.584 -0.456 0.000 1.183 27 A CA 1.699 53.263 52.037 -0.789 0.000 0.622 27 A CB -1.124 17.133 19.000 -1.238 0.000 0.824 27 A HN 0.111 nan 8.150 nan 0.000 0.444 28 F N 0.272 119.981 119.950 -0.401 0.000 2.102 28 F HA -0.144 4.390 4.527 0.012 0.000 0.298 28 F C 2.987 178.682 175.800 -0.176 0.000 1.105 28 F CA 1.613 59.450 58.000 -0.272 0.000 1.239 28 F CB -0.596 38.247 39.000 -0.263 0.000 0.991 28 F HN 0.254 nan 8.300 nan 0.000 0.474 29 S N -0.096 115.617 115.700 0.021 0.000 2.365 29 S HA -0.268 4.208 4.470 0.010 0.000 0.225 29 S C 2.302 176.911 174.600 0.016 0.000 1.039 29 S CA 1.424 59.630 58.200 0.009 0.000 1.033 29 S CB -0.638 62.569 63.200 0.012 0.000 0.887 29 S HN 0.325 nan 8.310 nan 0.000 0.447 30 A N 0.574 123.391 122.820 -0.005 0.000 1.877 30 A HA 0.003 4.329 4.320 0.010 0.000 0.216 30 A C 2.376 179.942 177.584 -0.030 0.000 1.186 30 A CA 1.757 53.792 52.037 -0.002 0.000 0.620 30 A CB -1.075 17.920 19.000 -0.007 0.000 0.822 30 A HN 0.462 nan 8.150 nan 0.000 0.443 31 V N -0.151 119.713 119.914 -0.083 0.000 2.407 31 V HA -0.226 3.901 4.120 0.010 0.000 0.248 31 V C 2.586 178.688 176.094 0.013 0.000 1.055 31 V CA 1.875 64.142 62.300 -0.056 0.000 1.049 31 V CB -0.606 31.126 31.823 -0.150 0.000 0.662 31 V HN 0.389 nan 8.190 nan 0.000 0.455 32 V N 0.867 120.786 119.914 0.009 0.000 2.287 32 V HA -0.295 3.831 4.120 0.010 0.000 0.248 32 V C 2.824 178.940 176.094 0.037 0.000 1.053 32 V CA 2.672 64.995 62.300 0.039 0.000 1.027 32 V CB -1.344 30.507 31.823 0.047 0.000 0.646 32 V HN 0.841 nan 8.190 nan 0.000 0.447 33 T N -1.309 113.263 114.554 0.029 0.000 2.788 33 T HA -0.143 4.213 4.350 0.010 0.000 0.268 33 T C 1.811 176.511 174.700 0.001 0.000 1.044 33 T CA 1.746 63.854 62.100 0.014 0.000 1.139 33 T CB -0.511 68.389 68.868 0.053 0.000 0.867 33 T HN 0.409 nan 8.240 nan 0.000 0.454 34 I N 1.324 121.902 120.570 0.013 0.000 2.252 34 I HA -0.113 4.063 4.170 0.010 0.000 0.245 34 I C 2.869 179.049 176.117 0.105 0.000 1.102 34 I CA 1.584 62.881 61.300 -0.005 0.000 1.385 34 I CB -0.425 37.522 38.000 -0.088 0.000 1.064 34 I HN 0.359 nan 8.210 nan 0.000 0.414 35 E N 0.973 121.297 120.200 0.207 0.000 2.085 35 E HA -0.174 4.183 4.350 0.010 0.000 0.194 35 E C 2.279 178.939 176.600 0.101 0.000 0.994 35 E CA 1.270 57.813 56.400 0.239 0.000 0.801 35 E CB -0.365 29.412 29.700 0.128 0.000 0.743 35 E HN 0.606 nan 8.360 nan 0.000 0.453 36 G N 1.636 110.444 108.800 0.012 0.000 2.484 36 G HA2 -0.275 3.691 3.960 0.010 0.000 0.215 36 G HA3 -0.275 3.691 3.960 0.010 0.000 0.215 36 G C 1.600 176.411 174.900 -0.148 0.000 1.219 36 G CA 0.675 45.710 45.100 -0.108 0.000 0.791 36 G HN 0.172 nan 8.290 nan 0.000 0.550 37 I N 0.977 121.470 120.570 -0.128 0.000 2.335 37 I HA -0.128 4.048 4.170 0.010 0.000 0.251 37 I C 2.362 178.449 176.117 -0.049 0.000 1.129 37 I CA 0.753 61.984 61.300 -0.114 0.000 1.402 37 I CB -0.034 37.923 38.000 -0.072 0.000 1.069 37 I HN 0.079 nan 8.210 nan 0.000 0.424 38 I N 0.342 120.917 120.570 0.009 0.000 2.315 38 I HA -0.229 3.947 4.170 0.010 0.000 0.248 38 I C 2.370 178.525 176.117 0.062 0.000 1.117 38 I CA 1.219 62.555 61.300 0.059 0.000 1.404 38 I CB -1.368 36.733 38.000 0.169 0.000 1.071 38 I HN 0.279 nan 8.210 nan 0.000 0.419 39 K N 1.941 122.371 120.400 0.051 0.000 2.057 39 K HA -0.067 4.259 4.320 0.010 0.000 0.206 39 K C 1.957 178.576 176.600 0.032 0.000 1.050 39 K CA 1.427 57.743 56.287 0.050 0.000 0.935 39 K CB -0.513 32.017 32.500 0.050 0.000 0.715 39 K HN 0.231 nan 8.250 nan 0.000 0.439 40 I N 0.576 121.135 120.570 -0.019 0.000 2.264 40 I HA -0.255 3.921 4.170 0.010 0.000 0.248 40 I C 2.202 178.324 176.117 0.009 0.000 1.111 40 I CA 1.191 62.479 61.300 -0.020 0.000 1.382 40 I CB -0.148 37.764 38.000 -0.147 0.000 1.060 40 I HN 0.149 nan 8.210 nan 0.000 0.418 41 R N -0.130 120.371 120.500 0.002 0.000 2.189 41 R HA 0.042 4.388 4.340 0.010 0.000 0.203 41 R C 2.057 178.373 176.300 0.028 0.000 1.012 41 R CA 1.573 57.681 56.100 0.013 0.000 1.015 41 R CB -0.301 30.000 30.300 0.002 0.000 0.938 41 R HN 0.447 nan 8.270 nan 0.000 0.472 42 T N -4.170 110.407 114.554 0.038 0.000 2.985 42 T HA 0.197 4.554 4.350 0.010 0.000 0.254 42 T C 1.327 176.058 174.700 0.051 0.000 1.021 42 T CA 0.657 62.785 62.100 0.047 0.000 0.957 42 T CB 0.808 69.714 68.868 0.062 0.000 1.047 42 T HN 0.297 nan 8.240 nan 0.000 0.511 43 G N 1.581 110.413 108.800 0.053 0.000 2.148 43 G HA2 -0.246 3.720 3.960 0.010 0.000 0.254 43 G HA3 -0.246 3.720 3.960 0.010 0.000 0.254 43 G C -0.206 174.727 174.900 0.055 0.000 0.981 43 G CA 0.089 45.222 45.100 0.055 0.000 0.670 43 G HN 0.689 nan 8.290 nan 0.000 0.528 44 N N -0.296 118.442 118.700 0.063 0.000 2.407 44 N HA 0.541 5.287 4.740 0.010 0.000 0.277 44 N C -0.915 174.634 175.510 0.066 0.000 0.995 44 N CA -0.753 52.334 53.050 0.061 0.000 0.903 44 N CB 1.907 40.439 38.487 0.075 0.000 1.218 44 N HN 0.157 nan 8.380 nan 0.000 0.487 45 L N 2.986 124.233 121.223 0.039 0.000 2.264 45 L HA 0.433 4.779 4.340 0.010 0.000 0.289 45 L C -0.957 175.891 176.870 -0.037 0.000 1.044 45 L CA 0.003 54.856 54.840 0.022 0.000 0.807 45 L CB 0.259 42.333 42.059 0.025 0.000 1.192 45 L HN 0.528 nan 8.230 nan 0.000 0.425 46 N N 2.708 121.346 118.700 -0.104 0.000 2.469 46 N HA 0.530 5.276 4.740 0.010 0.000 0.286 46 N C -1.501 173.737 175.510 -0.454 0.000 1.275 46 N CA -0.935 51.949 53.050 -0.276 0.000 0.790 46 N CB 1.400 39.722 38.487 -0.275 0.000 1.446 46 N HN 0.540 nan 8.380 nan 0.000 0.501 47 E N 0.356 120.297 120.200 -0.431 0.000 2.179 47 E HA 0.336 4.692 4.350 0.010 0.000 0.275 47 E C -1.148 175.204 176.600 -0.414 0.000 0.945 47 E CA -0.464 55.737 56.400 -0.331 0.000 0.792 47 E CB 1.254 30.873 29.700 -0.135 0.000 1.125 47 E HN 0.400 nan 8.360 nan 0.000 0.397 48 Y N 0.081 120.413 120.300 0.053 0.000 2.602 48 Y HA 0.215 4.771 4.550 0.009 0.000 0.330 48 Y C 0.570 176.437 175.900 -0.055 0.000 1.114 48 Y CA -1.055 57.065 58.100 0.033 0.000 1.182 48 Y CB 1.678 40.127 38.460 -0.018 0.000 1.305 48 Y HN 0.317 nan 8.280 nan 0.000 0.502 49 S N 0.737 116.513 115.700 0.127 0.000 2.422 49 S HA 0.127 4.603 4.470 0.010 0.000 0.283 49 S C 0.515 174.968 174.600 -0.245 0.000 1.163 49 S CA -0.435 57.724 58.200 -0.069 0.000 1.054 49 S CB 0.162 63.316 63.200 -0.076 0.000 0.967 49 S HN 0.693 nan 8.310 nan 0.000 0.499 50 E N 3.252 123.219 120.200 -0.389 0.000 2.107 50 E HA -0.094 4.262 4.350 0.010 0.000 0.191 50 E C 1.914 178.253 176.600 -0.435 0.000 0.982 50 E CA 0.728 56.761 56.400 -0.612 0.000 0.809 50 E CB -0.107 28.805 29.700 -1.313 0.000 0.756 50 E HN 0.709 nan 8.360 nan 0.000 0.459 51 Q N 1.150 120.783 119.800 -0.278 0.000 2.096 51 Q HA -0.236 4.111 4.340 0.010 0.000 0.204 51 Q C 1.952 177.647 176.000 -0.508 0.000 0.982 51 Q CA 1.971 57.646 55.803 -0.214 0.000 0.850 51 Q CB -0.122 28.565 28.738 -0.084 0.000 0.901 51 Q HN 0.381 nan 8.270 nan 0.000 0.422 52 E N -0.728 118.935 120.200 -0.895 0.000 2.085 52 E HA -0.187 4.169 4.350 0.010 0.000 0.194 52 E C 1.857 178.276 176.600 -0.302 0.000 0.994 52 E CA 1.272 57.143 56.400 -0.881 0.000 0.801 52 E CB -0.146 29.167 29.700 -0.645 0.000 0.743 52 E HN 0.454 nan 8.360 nan 0.000 0.453 53 L N 0.321 121.395 121.223 -0.248 0.000 2.056 53 L HA -0.163 4.183 4.340 0.010 0.000 0.207 53 L C 2.671 179.554 176.870 0.021 0.000 1.078 53 L CA 0.459 55.240 54.840 -0.098 0.000 0.749 53 L CB -0.494 41.458 42.059 -0.179 0.000 0.901 53 L HN 0.268 nan 8.230 nan 0.000 0.433 54 L N 0.163 121.300 121.223 -0.143 0.000 2.042 54 L HA -0.250 4.097 4.340 0.010 0.000 0.210 54 L C 1.983 178.948 176.870 0.158 0.000 1.076 54 L CA 1.993 56.854 54.840 0.036 0.000 0.749 54 L CB -0.588 41.456 42.059 -0.024 0.000 0.893 54 L HN 0.221 nan 8.230 nan 0.000 0.432 55 D N -1.548 118.882 120.400 0.050 0.000 2.213 55 D HA -0.060 4.587 4.640 0.010 0.000 0.205 55 D C 2.071 178.416 176.300 0.076 0.000 0.961 55 D CA 1.474 55.517 54.000 0.072 0.000 0.853 55 D CB -0.190 40.652 40.800 0.071 0.000 0.967 55 D HN 0.450 nan 8.370 nan 0.000 0.496 56 c N 0.401 119.037 118.600 0.059 0.000 2.865 56 c HA 0.096 4.672 4.570 0.010 0.000 0.280 56 c C 0.937 175.053 174.090 0.043 0.000 1.255 56 c CA -0.861 55.496 56.329 0.048 0.000 1.705 56 c CB -0.163 42.372 42.510 0.041 0.000 2.080 56 c HN 0.139 nan 8.230 nan 0.000 0.591 57 D N 1.473 121.920 120.400 0.078 0.000 2.416 57 D HA 0.057 4.703 4.640 0.010 0.000 0.240 57 D C 1.251 177.501 176.300 -0.083 0.000 1.250 57 D CA 0.153 54.162 54.000 0.016 0.000 0.967 57 D CB 0.287 41.132 40.800 0.074 0.000 1.059 57 D HN 0.134 nan 8.370 nan 0.000 0.512 58 R N 2.731 123.179 120.500 -0.086 0.000 2.313 58 R HA 0.004 4.351 4.340 0.010 0.000 0.199 58 R C 1.526 177.683 176.300 -0.240 0.000 0.958 58 R CA 0.091 56.112 56.100 -0.131 0.000 1.047 58 R CB -0.092 30.169 30.300 -0.064 0.000 0.955 58 R HN 0.321 nan 8.270 nan 0.000 0.481 59 R N 0.425 120.762 120.500 -0.272 0.000 2.093 59 R HA 0.107 4.453 4.340 0.010 0.000 0.224 59 R C 0.405 176.389 176.300 -0.525 0.000 1.101 59 R CA 0.933 56.837 56.100 -0.327 0.000 0.979 59 R CB -0.075 30.038 30.300 -0.311 0.000 0.877 59 R HN -0.084 nan 8.270 nan 0.000 0.441 60 S N -0.747 114.581 115.700 -0.620 0.000 2.655 60 S HA 0.191 4.667 4.470 0.010 0.000 0.265 60 S C -0.487 173.654 174.600 -0.765 0.000 1.240 60 S CA -0.354 57.307 58.200 -0.898 0.000 0.986 60 S CB 0.324 62.575 63.200 -1.582 0.000 0.985 60 S HN 0.285 nan 8.310 nan 0.000 0.562 61 Y N 1.175 121.269 120.300 -0.345 0.000 2.781 61 Y HA 0.385 4.941 4.550 0.011 0.000 0.326 61 Y C 1.419 177.329 175.900 0.018 0.000 1.019 61 Y CA 0.095 58.121 58.100 -0.123 0.000 1.372 61 Y CB -0.325 38.059 38.460 -0.128 0.000 1.260 61 Y HN 1.016 nan 8.280 nan 0.000 0.546 62 G N 0.159 109.090 108.800 0.218 0.000 2.651 62 G HA2 -0.384 3.582 3.960 0.010 0.000 0.315 62 G HA3 -0.384 3.582 3.960 0.010 0.000 0.315 62 G C 1.049 176.172 174.900 0.371 0.000 1.258 62 G CA 0.421 45.711 45.100 0.317 0.000 1.002 62 G HN 0.420 nan 8.290 nan 0.000 0.551 63 c N 1.396 120.141 118.600 0.241 0.000 2.546 63 c HA 0.231 4.807 4.570 0.010 0.000 0.275 63 c C 1.864 176.062 174.090 0.180 0.000 1.393 63 c CA 0.581 57.036 56.329 0.210 0.000 1.703 63 c CB -1.529 41.058 42.510 0.129 0.000 1.710 63 c HN 0.524 nan 8.230 nan 0.000 0.581 64 N N 0.996 119.804 118.700 0.179 0.000 2.251 64 N HA 0.303 5.049 4.740 0.010 0.000 0.217 64 N C 0.647 176.209 175.510 0.087 0.000 1.124 64 N CA 0.751 53.862 53.050 0.102 0.000 0.843 64 N CB 0.511 39.027 38.487 0.049 0.000 1.024 64 N HN 0.609 nan 8.380 nan 0.000 0.501 65 G N -1.470 107.438 108.800 0.181 0.000 2.539 65 G HA2 0.342 4.308 3.960 0.010 0.000 0.686 65 G HA3 0.342 4.308 3.960 0.010 0.000 0.686 65 G C -0.467 174.228 174.900 -0.343 0.000 1.258 65 G CA -0.596 44.540 45.100 0.059 0.000 0.846 65 G HN 0.450 nan 8.290 nan 0.000 0.647 66 G N -1.161 107.081 108.800 -0.931 0.000 2.554 66 G HA2 0.743 4.709 3.960 0.010 0.000 0.306 66 G HA3 0.743 4.709 3.960 0.010 0.000 0.306 66 G C -1.922 172.123 174.900 -1.426 0.000 1.320 66 G CA -0.593 43.316 45.100 -1.984 0.000 0.800 66 G HN 1.184 nan 8.290 nan 0.000 0.481 67 Y N -0.080 119.623 120.300 -0.995 0.000 2.328 67 Y HA 0.443 4.999 4.550 0.010 0.000 0.336 67 Y C -1.731 173.838 175.900 -0.551 0.000 0.960 67 Y CA -2.162 55.474 58.100 -0.774 0.000 1.134 67 Y CB 2.546 40.130 38.460 -1.460 0.000 1.166 67 Y HN 0.271 nan 8.280 nan 0.000 0.464 68 P HA -0.185 nan 4.420 nan 0.000 0.218 68 P C 1.394 178.617 177.300 -0.128 0.000 1.148 68 P CA 1.760 64.892 63.100 0.054 0.000 0.822 68 P CB 0.061 31.860 31.700 0.165 0.000 0.784 69 W N -0.098 120.997 121.300 -0.341 0.000 2.476 69 W HA 0.001 4.666 4.660 0.008 0.000 0.281 69 W C 1.532 177.864 176.519 -0.313 0.000 1.230 69 W CA 1.236 58.213 57.345 -0.614 0.000 1.287 69 W CB -1.940 26.707 29.460 -1.356 0.000 1.108 69 W HN 0.048 nan 8.180 nan 0.000 0.567 70 S N 1.526 116.734 115.700 -0.820 0.000 2.406 70 S HA 0.075 4.551 4.470 0.010 0.000 0.228 70 S C 2.185 176.655 174.600 -0.217 0.000 1.020 70 S CA 1.106 58.996 58.200 -0.516 0.000 0.965 70 S CB -0.815 61.899 63.200 -0.810 0.000 0.798 70 S HN 0.245 nan 8.310 nan 0.000 0.488 71 A N 2.203 124.936 122.820 -0.145 0.000 1.902 71 A HA 0.170 4.496 4.320 0.010 0.000 0.217 71 A C 2.270 179.844 177.584 -0.017 0.000 1.181 71 A CA 1.266 53.326 52.037 0.038 0.000 0.623 71 A CB -0.870 18.272 19.000 0.237 0.000 0.818 71 A HN 0.514 nan 8.150 nan 0.000 0.443 72 L N -0.712 120.491 121.223 -0.034 0.000 2.141 72 L HA -0.198 4.148 4.340 0.010 0.000 0.209 72 L C 2.850 179.688 176.870 -0.053 0.000 1.094 72 L CA 0.949 55.766 54.840 -0.039 0.000 0.763 72 L CB -0.382 41.670 42.059 -0.012 0.000 0.908 72 L HN 0.408 nan 8.230 nan 0.000 0.437 73 Q N -0.438 119.338 119.800 -0.040 0.000 2.083 73 Q HA -0.181 4.166 4.340 0.010 0.000 0.198 73 Q C 2.287 178.246 176.000 -0.068 0.000 0.969 73 Q CA 1.259 57.037 55.803 -0.042 0.000 0.838 73 Q CB -0.350 28.389 28.738 0.003 0.000 0.900 73 Q HN 0.377 nan 8.270 nan 0.000 0.436 74 L N 0.310 121.508 121.223 -0.041 0.000 2.012 74 L HA -0.168 4.178 4.340 0.010 0.000 0.210 74 L C 2.219 179.050 176.870 -0.065 0.000 1.073 74 L CA 1.365 56.209 54.840 0.007 0.000 0.748 74 L CB -0.489 41.594 42.059 0.040 0.000 0.891 74 L HN -0.044 nan 8.230 nan 0.000 0.431 75 V N -0.309 119.531 119.914 -0.122 0.000 2.515 75 V HA -0.232 3.895 4.120 0.010 0.000 0.250 75 V C 2.654 178.607 176.094 -0.235 0.000 1.058 75 V CA 1.447 63.616 62.300 -0.220 0.000 1.064 75 V CB -1.207 30.488 31.823 -0.213 0.000 0.675 75 V HN 0.592 nan 8.190 nan 0.000 0.461 76 A N -0.813 121.900 122.820 -0.178 0.000 1.970 76 A HA -0.206 4.120 4.320 0.010 0.000 0.216 76 A C 2.236 179.691 177.584 -0.215 0.000 1.170 76 A CA 1.635 53.569 52.037 -0.172 0.000 0.645 76 A CB -0.304 18.621 19.000 -0.126 0.000 0.816 76 A HN 0.583 nan 8.150 nan 0.000 0.447 77 Q N -2.304 117.333 119.800 -0.271 0.000 2.123 77 Q HA -0.092 4.254 4.340 0.010 0.000 0.196 77 Q C 1.402 177.049 176.000 -0.588 0.000 0.958 77 Q CA 1.431 56.966 55.803 -0.447 0.000 0.841 77 Q CB -0.032 28.354 28.738 -0.586 0.000 0.915 77 Q HN 0.712 nan 8.270 nan 0.000 0.455 78 Y N -1.441 118.717 120.300 -0.238 0.000 2.576 78 Y HA 0.429 4.985 4.550 0.010 0.000 0.282 78 Y C 1.061 176.395 175.900 -0.944 0.000 1.139 78 Y CA 0.662 58.552 58.100 -0.349 0.000 1.265 78 Y CB 0.799 39.127 38.460 -0.221 0.000 1.376 78 Y HN 0.253 nan 8.280 nan 0.000 0.511 79 G N 0.325 108.576 108.800 -0.916 0.000 2.316 79 G HA2 0.123 4.090 3.960 0.010 0.000 0.349 79 G HA3 0.123 4.090 3.960 0.010 0.000 0.349 79 G C -1.832 172.444 174.900 -1.040 0.000 1.274 79 G CA -0.432 44.033 45.100 -1.059 0.000 1.018 79 G HN 0.204 nan 8.290 nan 0.000 0.486 80 I N -0.428 119.775 120.570 -0.612 0.000 2.918 80 I HA 0.536 4.713 4.170 0.010 0.000 0.301 80 I C -0.632 175.412 176.117 -0.122 0.000 1.312 80 I CA -1.079 60.075 61.300 -0.244 0.000 1.007 80 I CB 2.096 39.917 38.000 -0.297 0.000 1.281 80 I HN 0.748 nan 8.210 nan 0.000 0.440 81 H N 4.337 123.513 119.070 0.177 0.000 2.508 81 H HA 0.304 4.868 4.556 0.013 0.000 0.344 81 H C -1.125 174.337 175.328 0.223 0.000 1.192 81 H CA -0.220 55.918 56.048 0.150 0.000 1.290 81 H CB 1.230 31.128 29.762 0.227 0.000 1.571 81 H HN 0.368 nan 8.280 nan 0.000 0.555 82 Y N 0.810 121.351 120.300 0.403 0.000 2.550 82 Y HA -0.081 4.474 4.550 0.008 0.000 0.343 82 Y C 2.075 178.081 175.900 0.176 0.000 1.245 82 Y CA 0.249 58.492 58.100 0.238 0.000 1.462 82 Y CB 0.290 38.827 38.460 0.129 0.000 1.340 82 Y HN 0.570 nan 8.280 nan 0.000 0.604 83 R N 1.759 122.410 120.500 0.251 0.000 2.105 83 R HA -0.199 4.147 4.340 0.010 0.000 0.239 83 R C 1.868 178.261 176.300 0.156 0.000 1.135 83 R CA 1.660 57.848 56.100 0.147 0.000 0.967 83 R CB -0.164 30.166 30.300 0.051 0.000 0.861 83 R HN 0.905 nan 8.270 nan 0.000 0.442 84 N N -0.334 118.449 118.700 0.138 0.000 2.309 84 N HA -0.142 4.605 4.740 0.010 0.000 0.182 84 N C 1.500 177.087 175.510 0.128 0.000 1.018 84 N CA 1.753 54.864 53.050 0.102 0.000 0.876 84 N CB -0.455 38.058 38.487 0.044 0.000 0.972 84 N HN 0.270 nan 8.380 nan 0.000 0.434 85 T N -3.973 110.699 114.554 0.196 0.000 3.067 85 T HA -0.052 4.304 4.350 0.010 0.000 0.261 85 T C 0.033 174.809 174.700 0.128 0.000 1.110 85 T CA 0.279 62.469 62.100 0.149 0.000 1.113 85 T CB -0.359 68.627 68.868 0.196 0.000 0.917 85 T HN 0.209 nan 8.240 nan 0.000 0.499 86 Y N 2.624 122.951 120.300 0.044 0.000 2.516 86 Y HA 0.416 4.972 4.550 0.009 0.000 0.329 86 Y C -2.879 173.042 175.900 0.034 0.000 1.095 86 Y CA -3.637 54.465 58.100 0.004 0.000 1.213 86 Y CB 1.199 39.658 38.460 -0.001 0.000 1.109 86 Y HN 0.092 nan 8.280 nan 0.000 0.630 87 P HA -0.010 nan 4.420 nan 0.000 0.269 87 P C -0.554 176.868 177.300 0.203 0.000 1.215 87 P CA 0.057 63.267 63.100 0.183 0.000 0.780 87 P CB 1.163 32.937 31.700 0.123 0.000 0.898 88 Y N 1.492 121.820 120.300 0.047 0.000 2.442 88 Y HA 0.036 4.592 4.550 0.010 0.000 0.330 88 Y C 1.358 177.297 175.900 0.064 0.000 1.129 88 Y CA 0.475 58.600 58.100 0.041 0.000 1.365 88 Y CB 0.458 38.964 38.460 0.076 0.000 1.233 88 Y HN 0.444 nan 8.280 nan 0.000 0.529 89 E N 3.109 123.030 120.200 -0.465 0.000 2.511 89 E HA 0.183 4.539 4.350 0.010 0.000 0.209 89 E C 1.292 177.550 176.600 -0.569 0.000 0.986 89 E CA 0.400 56.575 56.400 -0.376 0.000 0.974 89 E CB 0.502 30.098 29.700 -0.173 0.000 1.030 89 E HN 1.071 nan 8.360 nan 0.000 0.490 90 G N 1.707 109.761 108.800 -1.243 0.000 2.155 90 G HA2 -0.289 3.677 3.960 0.010 0.000 0.257 90 G HA3 -0.289 3.677 3.960 0.010 0.000 0.257 90 G C 0.250 174.992 174.900 -0.264 0.000 0.983 90 G CA 0.625 45.295 45.100 -0.717 0.000 0.676 90 G HN 0.393 nan 8.290 nan 0.000 0.528 91 V N -3.920 115.860 119.914 -0.224 0.000 3.000 91 V HA 0.754 4.880 4.120 0.010 0.000 0.300 91 V C -0.262 175.816 176.094 -0.027 0.000 1.251 91 V CA -0.741 61.517 62.300 -0.069 0.000 0.972 91 V CB 1.697 33.490 31.823 -0.049 0.000 1.065 91 V HN 0.574 nan 8.190 nan 0.000 0.431 92 Q N 3.168 122.990 119.800 0.036 0.000 2.304 92 Q HA 0.529 4.875 4.340 0.010 0.000 0.260 92 Q C -0.571 175.470 176.000 0.068 0.000 0.965 92 Q CA -0.529 55.314 55.803 0.067 0.000 0.898 92 Q CB 0.916 29.719 28.738 0.109 0.000 1.196 92 Q HN 0.813 nan 8.270 nan 0.000 0.402 93 R N 2.065 122.609 120.500 0.073 0.000 3.084 93 R HA 0.285 4.631 4.340 0.010 0.000 0.234 93 R C -0.689 175.691 176.300 0.133 0.000 1.433 93 R CA -0.789 55.373 56.100 0.103 0.000 1.053 93 R CB 0.024 30.356 30.300 0.054 0.000 1.449 93 R HN 0.675 nan 8.270 nan 0.000 0.505 94 Y N -1.196 119.132 120.300 0.048 0.000 2.314 94 Y HA 0.280 4.837 4.550 0.011 0.000 0.334 94 Y C 0.479 176.424 175.900 0.074 0.000 1.266 94 Y CA -1.485 56.641 58.100 0.045 0.000 1.391 94 Y CB 0.222 38.693 38.460 0.018 0.000 1.306 94 Y HN 0.474 nan 8.280 nan 0.000 0.558 95 c N 4.487 123.119 118.600 0.053 0.000 2.651 95 c HA 0.277 4.853 4.570 0.010 0.000 0.410 95 c C 1.065 175.072 174.090 -0.137 0.000 1.372 95 c CA -0.366 55.966 56.329 0.005 0.000 1.707 95 c CB -1.273 41.274 42.510 0.061 0.000 2.501 95 c HN 1.031 nan 8.230 nan 0.000 0.598 96 R N 3.400 123.793 120.500 -0.177 0.000 2.509 96 R HA 0.090 4.436 4.340 0.010 0.000 0.300 96 R C 2.018 178.177 176.300 -0.235 0.000 0.985 96 R CA -0.042 55.839 56.100 -0.365 0.000 1.092 96 R CB 0.280 30.134 30.300 -0.743 0.000 1.237 96 R HN 0.763 nan 8.270 nan 0.000 0.546 97 S N 1.341 117.073 115.700 0.054 0.000 2.365 97 S HA -0.217 4.259 4.470 0.010 0.000 0.225 97 S C 1.782 176.322 174.600 -0.100 0.000 1.039 97 S CA 1.349 59.609 58.200 0.099 0.000 1.033 97 S CB -0.122 63.250 63.200 0.287 0.000 0.887 97 S HN 0.354 nan 8.310 nan 0.000 0.447 98 R N 1.082 121.532 120.500 -0.084 0.000 2.316 98 R HA 0.008 4.354 4.340 0.010 0.000 0.202 98 R C 1.434 177.662 176.300 -0.121 0.000 1.029 98 R CA 0.759 56.795 56.100 -0.106 0.000 1.018 98 R CB 0.007 30.270 30.300 -0.062 0.000 0.888 98 R HN 0.498 nan 8.270 nan 0.000 0.471 99 E N -0.324 119.780 120.200 -0.159 0.000 2.442 99 E HA -0.035 4.321 4.350 0.010 0.000 0.195 99 E C 0.787 177.266 176.600 -0.201 0.000 1.030 99 E CA 0.318 56.625 56.400 -0.154 0.000 0.869 99 E CB 0.440 30.046 29.700 -0.157 0.000 0.857 99 E HN 0.128 nan 8.360 nan 0.000 0.505 100 K N 0.668 120.883 120.400 -0.307 0.000 2.417 100 K HA 0.171 4.497 4.320 0.010 0.000 0.196 100 K C 0.846 177.348 176.600 -0.163 0.000 1.023 100 K CA 0.524 56.603 56.287 -0.347 0.000 1.122 100 K CB 0.753 32.789 32.500 -0.774 0.000 0.850 100 K HN 0.166 nan 8.250 nan 0.000 0.521 101 G N 2.356 111.097 108.800 -0.100 0.000 2.693 101 G HA2 -0.231 3.735 3.960 0.010 0.000 0.226 101 G HA3 -0.231 3.735 3.960 0.010 0.000 0.226 101 G C -2.666 172.249 174.900 0.025 0.000 1.354 101 G CA -1.074 44.011 45.100 -0.025 0.000 0.873 101 G HN 0.045 nan 8.290 nan 0.000 0.562 102 P HA 0.258 nan 4.420 nan 0.000 0.264 102 P C -0.023 177.178 177.300 -0.165 0.000 1.179 102 P CA 0.201 63.257 63.100 -0.074 0.000 0.763 102 P CB 0.080 31.771 31.700 -0.013 0.000 0.806 103 Y N 0.897 121.050 120.300 -0.245 0.000 2.385 103 Y HA 0.195 4.749 4.550 0.007 0.000 0.346 103 Y C 1.758 177.413 175.900 -0.409 0.000 1.270 103 Y CA 0.373 58.099 58.100 -0.623 0.000 1.472 103 Y CB -0.008 38.196 38.460 -0.428 0.000 1.354 103 Y HN 0.424 nan 8.280 nan 0.000 0.611 104 A N 1.272 123.900 122.820 -0.320 0.000 1.956 104 A HA 0.554 4.880 4.320 0.010 0.000 0.212 104 A C 0.680 178.115 177.584 -0.247 0.000 1.188 104 A CA 1.016 52.797 52.037 -0.428 0.000 0.675 104 A CB -0.265 18.096 19.000 -1.064 0.000 0.845 104 A HN 0.695 nan 8.150 nan 0.000 0.455 105 A N -0.825 121.814 122.820 -0.302 0.000 2.572 105 A HA 0.679 5.005 4.320 0.010 0.000 0.295 105 A C -0.707 176.684 177.584 -0.321 0.000 1.072 105 A CA -0.543 51.313 52.037 -0.302 0.000 0.691 105 A CB 1.178 19.877 19.000 -0.501 0.000 1.291 105 A HN 0.229 nan 8.150 nan 0.000 0.404 106 K N 0.783 121.042 120.400 -0.235 0.000 2.501 106 K HA 0.642 4.968 4.320 0.010 0.000 0.252 106 K C -0.321 176.172 176.600 -0.178 0.000 0.934 106 K CA -0.163 55.985 56.287 -0.233 0.000 0.797 106 K CB 1.897 34.292 32.500 -0.174 0.000 1.270 106 K HN 0.956 nan 8.250 nan 0.000 0.431 107 T N -0.992 113.455 114.554 -0.179 0.000 2.910 107 T HA 0.361 4.717 4.350 0.010 0.000 0.279 107 T C 0.153 174.789 174.700 -0.106 0.000 0.989 107 T CA -0.591 61.432 62.100 -0.127 0.000 0.968 107 T CB 0.978 69.774 68.868 -0.120 0.000 1.135 107 T HN 0.517 nan 8.240 nan 0.000 0.562 108 D N -0.430 119.923 120.400 -0.078 0.000 2.479 108 D HA 0.389 5.035 4.640 0.010 0.000 0.218 108 D C 0.671 176.933 176.300 -0.063 0.000 1.177 108 D CA 0.036 53.995 54.000 -0.067 0.000 0.830 108 D CB 0.726 41.497 40.800 -0.047 0.000 1.014 108 D HN 0.947 nan 8.370 nan 0.000 0.503 109 G N -0.271 108.488 108.800 -0.067 0.000 2.321 109 G HA2 0.297 4.263 3.960 0.010 0.000 0.298 109 G HA3 0.297 4.263 3.960 0.010 0.000 0.298 109 G C -1.861 172.999 174.900 -0.066 0.000 1.385 109 G CA -0.664 44.397 45.100 -0.064 0.000 0.856 109 G HN -0.050 nan 8.290 nan 0.000 0.584 110 V N 0.810 120.681 119.914 -0.072 0.000 2.638 110 V HA 0.816 4.942 4.120 0.010 0.000 0.306 110 V C -0.599 175.418 176.094 -0.129 0.000 1.052 110 V CA -1.083 61.172 62.300 -0.075 0.000 0.885 110 V CB 1.834 33.651 31.823 -0.010 0.000 0.999 110 V HN 0.783 nan 8.190 nan 0.000 0.424 111 R N 2.567 122.861 120.500 -0.343 0.000 2.670 111 R HA 0.543 4.889 4.340 0.010 0.000 0.289 111 R C -0.715 175.298 176.300 -0.479 0.000 0.965 111 R CA -0.669 55.138 56.100 -0.489 0.000 0.899 111 R CB 2.248 32.048 30.300 -0.833 0.000 1.173 111 R HN 0.863 nan 8.270 nan 0.000 0.456 112 Q N 1.861 121.464 119.800 -0.328 0.000 2.256 112 Q HA 0.388 4.734 4.340 0.010 0.000 0.257 112 Q C -0.708 175.095 176.000 -0.329 0.000 0.936 112 Q CA -0.687 54.772 55.803 -0.573 0.000 0.903 112 Q CB 1.726 30.059 28.738 -0.675 0.000 1.263 112 Q HN 0.318 nan 8.270 nan 0.000 0.440 113 V N 3.445 123.204 119.914 -0.259 0.000 2.881 113 V HA 0.029 4.155 4.120 0.010 0.000 0.303 113 V C 0.352 176.351 176.094 -0.159 0.000 1.070 113 V CA -0.306 61.949 62.300 -0.075 0.000 1.074 113 V CB 1.315 33.124 31.823 -0.022 0.000 1.012 113 V HN 0.841 nan 8.190 nan 0.000 0.482 114 Q N 5.516 125.260 119.800 -0.094 0.000 2.286 114 Q HA 0.090 4.436 4.340 0.010 0.000 0.290 114 Q C -2.209 173.710 176.000 -0.134 0.000 1.049 114 Q CA -1.074 54.669 55.803 -0.099 0.000 0.923 114 Q CB 0.900 29.605 28.738 -0.055 0.000 1.183 114 Q HN 0.521 nan 8.270 nan 0.000 0.383 115 P HA -0.014 nan 4.420 nan 0.000 0.276 115 P C -1.114 176.103 177.300 -0.137 0.000 1.244 115 P CA -0.044 62.873 63.100 -0.305 0.000 0.801 115 P CB 0.325 31.735 31.700 -0.482 0.000 1.006 116 Y N -1.915 118.419 120.300 0.057 0.000 3.389 116 Y HA -0.212 4.345 4.550 0.011 0.000 0.213 116 Y C 0.429 176.316 175.900 -0.021 0.000 1.272 116 Y CA 0.638 58.779 58.100 0.070 0.000 1.444 116 Y CB -2.687 35.763 38.460 -0.017 0.000 1.445 116 Y HN 0.466 nan 8.280 nan 0.000 0.583 117 N N 0.372 119.037 118.700 -0.059 0.000 2.558 117 N HA 0.133 4.880 4.740 0.010 0.000 0.285 117 N C 0.768 175.998 175.510 -0.467 0.000 1.112 117 N CA -0.031 52.910 53.050 -0.182 0.000 0.857 117 N CB 1.192 39.613 38.487 -0.110 0.000 1.376 117 N HN 0.543 nan 8.380 nan 0.000 0.526 118 E N 2.529 122.355 120.200 -0.624 0.000 2.118 118 E HA -0.124 4.232 4.350 0.010 0.000 0.195 118 E C 1.510 177.858 176.600 -0.420 0.000 0.992 118 E CA 1.770 57.686 56.400 -0.806 0.000 0.804 118 E CB -0.038 29.393 29.700 -0.447 0.000 0.741 118 E HN 0.771 nan 8.360 nan 0.000 0.458 119 G N 0.593 109.232 108.800 -0.268 0.000 2.418 119 G HA2 -0.253 3.714 3.960 0.010 0.000 0.217 119 G HA3 -0.253 3.714 3.960 0.010 0.000 0.217 119 G C 1.638 176.454 174.900 -0.140 0.000 1.158 119 G CA 0.888 45.875 45.100 -0.188 0.000 0.771 119 G HN 0.416 nan 8.290 nan 0.000 0.545 120 A N 0.504 123.246 122.820 -0.130 0.000 1.877 120 A HA 0.034 4.361 4.320 0.010 0.000 0.216 120 A C 2.363 179.913 177.584 -0.057 0.000 1.186 120 A CA 1.723 53.728 52.037 -0.053 0.000 0.620 120 A CB -0.552 18.409 19.000 -0.065 0.000 0.822 120 A HN 0.418 nan 8.150 nan 0.000 0.443 121 L N -0.033 121.105 121.223 -0.141 0.000 1.989 121 L HA -0.148 4.198 4.340 0.010 0.000 0.211 121 L C 2.369 179.179 176.870 -0.101 0.000 1.071 121 L CA 1.788 56.565 54.840 -0.105 0.000 0.749 121 L CB -0.598 41.389 42.059 -0.119 0.000 0.890 121 L HN 0.431 nan 8.230 nan 0.000 0.431 122 L N -1.859 119.250 121.223 -0.190 0.000 2.043 122 L HA -0.290 4.056 4.340 0.010 0.000 0.212 122 L C 2.541 179.316 176.870 -0.159 0.000 1.075 122 L CA 1.636 56.272 54.840 -0.340 0.000 0.752 122 L CB -0.927 40.804 42.059 -0.548 0.000 0.891 122 L HN 0.368 nan 8.230 nan 0.000 0.432 123 Y N 0.604 120.790 120.300 -0.191 0.000 2.181 123 Y HA -0.229 4.328 4.550 0.011 0.000 0.288 123 Y C 2.783 178.640 175.900 -0.071 0.000 1.146 123 Y CA 1.368 59.405 58.100 -0.106 0.000 1.164 123 Y CB -0.385 38.018 38.460 -0.095 0.000 0.982 123 Y HN 0.070 nan 8.280 nan 0.000 0.515 124 S N 0.401 115.958 115.700 -0.239 0.000 2.368 124 S HA -0.158 4.319 4.470 0.010 0.000 0.224 124 S C 2.155 176.625 174.600 -0.217 0.000 1.029 124 S CA 1.537 59.490 58.200 -0.412 0.000 0.988 124 S CB -0.476 62.494 63.200 -0.384 0.000 0.838 124 S HN 0.482 nan 8.310 nan 0.000 0.462 125 I N 1.875 122.441 120.570 -0.006 0.000 2.208 125 I HA -0.243 3.933 4.170 0.010 0.000 0.245 125 I C 2.648 179.016 176.117 0.419 0.000 1.097 125 I CA 1.112 62.550 61.300 0.230 0.000 1.363 125 I CB -0.519 37.673 38.000 0.320 0.000 1.051 125 I HN 0.264 nan 8.210 nan 0.000 0.413 126 A N 0.612 123.620 122.820 0.314 0.000 2.076 126 A HA -0.234 4.092 4.320 0.010 0.000 0.220 126 A C 1.921 179.699 177.584 0.323 0.000 1.160 126 A CA 2.286 54.518 52.037 0.324 0.000 0.653 126 A CB -0.771 18.397 19.000 0.281 0.000 0.801 126 A HN 0.517 nan 8.150 nan 0.000 0.455 127 N N -1.410 117.377 118.700 0.144 0.000 2.432 127 N HA 0.106 4.852 4.740 0.010 0.000 0.174 127 N C 0.406 175.931 175.510 0.025 0.000 1.037 127 N CA 0.846 53.941 53.050 0.075 0.000 0.892 127 N CB 0.237 38.569 38.487 -0.258 0.000 1.049 127 N HN 0.782 nan 8.380 nan 0.000 0.442 128 Q N -1.197 118.523 119.800 -0.134 0.000 2.776 128 Q HA 0.364 4.710 4.340 0.010 0.000 0.289 128 Q C -3.303 172.450 176.000 -0.411 0.000 0.912 128 Q CA -1.684 53.738 55.803 -0.635 0.000 0.789 128 Q CB 1.497 29.956 28.738 -0.465 0.000 1.498 128 Q HN -0.231 nan 8.270 nan 0.000 0.408 129 P HA 0.147 nan 4.420 nan 0.000 0.268 129 P C -0.992 176.291 177.300 -0.028 0.000 1.205 129 P CA -0.041 62.975 63.100 -0.141 0.000 0.771 129 P CB 0.720 32.343 31.700 -0.128 0.000 0.858 130 V N 1.792 121.750 119.914 0.073 0.000 2.735 130 V HA 0.391 4.518 4.120 0.010 0.000 0.310 130 V C 0.106 176.289 176.094 0.149 0.000 1.061 130 V CA -0.659 61.717 62.300 0.126 0.000 0.913 130 V CB 2.076 33.969 31.823 0.117 0.000 1.005 130 V HN 0.468 nan 8.190 nan 0.000 0.428 131 S N 3.083 118.897 115.700 0.189 0.000 2.489 131 S HA 0.665 5.141 4.470 0.010 0.000 0.277 131 S C -0.525 174.192 174.600 0.196 0.000 1.230 131 S CA -0.382 57.927 58.200 0.181 0.000 1.053 131 S CB 0.531 63.861 63.200 0.217 0.000 0.955 131 S HN 1.072 nan 8.310 nan 0.000 0.488 132 V N 3.260 123.258 119.914 0.141 0.000 3.040 132 V HA 0.949 5.075 4.120 0.010 0.000 0.312 132 V C -0.190 175.956 176.094 0.086 0.000 1.115 132 V CA -0.774 61.605 62.300 0.131 0.000 0.998 132 V CB 1.276 33.176 31.823 0.128 0.000 1.042 132 V HN 0.852 nan 8.190 nan 0.000 0.433 133 V N 0.985 120.954 119.914 0.091 0.000 3.113 133 V HA 1.027 5.153 4.120 0.010 0.000 0.316 133 V C -0.647 175.465 176.094 0.031 0.000 1.125 133 V CA -0.642 61.693 62.300 0.058 0.000 1.026 133 V CB 1.354 33.246 31.823 0.115 0.000 1.080 133 V HN 2.021 nan 8.190 nan 0.000 0.444 134 L N -2.023 119.200 121.223 0.000 0.000 3.133 134 L HA 0.610 4.956 4.340 0.010 0.000 0.280 134 L C -0.716 176.110 176.870 -0.074 0.000 1.009 134 L CA -0.776 54.044 54.840 -0.033 0.000 0.982 134 L CB 1.525 43.550 42.059 -0.056 0.000 1.530 134 L HN 0.888 nan 8.230 nan 0.000 0.394 135 E N 0.214 120.357 120.200 -0.096 0.000 2.089 135 E HA 0.638 4.994 4.350 0.010 0.000 0.284 135 E C -0.027 176.397 176.600 -0.293 0.000 1.023 135 E CA 0.290 56.623 56.400 -0.112 0.000 0.819 135 E CB 1.338 31.011 29.700 -0.045 0.000 1.076 135 E HN 0.847 nan 8.360 nan 0.000 0.396 136 A N 3.784 126.376 122.820 -0.379 0.000 2.431 136 A HA 0.297 4.623 4.320 0.010 0.000 0.239 136 A C 1.627 179.118 177.584 -0.154 0.000 1.230 136 A CA 0.570 52.169 52.037 -0.731 0.000 0.928 136 A CB 0.389 18.789 19.000 -1.000 0.000 1.006 136 A HN 0.631 nan 8.150 nan 0.000 0.520 137 A N 0.259 123.046 122.820 -0.054 0.000 2.121 137 A HA 0.343 4.670 4.320 0.010 0.000 0.218 137 A C 1.512 179.147 177.584 0.085 0.000 1.154 137 A CA 0.858 52.909 52.037 0.023 0.000 0.679 137 A CB -0.847 18.157 19.000 0.006 0.000 0.795 137 A HN 0.740 nan 8.150 nan 0.000 0.458 138 G N -0.517 108.355 108.800 0.120 0.000 2.441 138 G HA2 0.273 4.239 3.960 0.010 0.000 0.243 138 G HA3 0.273 4.239 3.960 0.010 0.000 0.243 138 G C 0.894 175.946 174.900 0.254 0.000 1.281 138 G CA 0.033 45.242 45.100 0.182 0.000 0.854 138 G HN 0.229 nan 8.290 nan 0.000 0.560 139 K N 1.206 121.727 120.400 0.202 0.000 2.113 139 K HA -0.144 4.182 4.320 0.010 0.000 0.208 139 K C 1.393 178.156 176.600 0.271 0.000 1.047 139 K CA 1.989 58.397 56.287 0.202 0.000 0.928 139 K CB -0.244 32.340 32.500 0.140 0.000 0.716 139 K HN 0.635 nan 8.250 nan 0.000 0.446 140 D N -0.293 120.304 120.400 0.328 0.000 2.117 140 D HA -0.149 4.497 4.640 0.010 0.000 0.198 140 D C 1.826 178.417 176.300 0.485 0.000 0.982 140 D CA 0.862 55.114 54.000 0.420 0.000 0.828 140 D CB -0.301 40.783 40.800 0.473 0.000 0.967 140 D HN 0.213 nan 8.370 nan 0.000 0.464 141 F N 2.247 122.383 119.950 0.309 0.000 2.171 141 F HA -0.196 4.337 4.527 0.010 0.000 0.300 141 F C 2.442 178.485 175.800 0.404 0.000 1.090 141 F CA 1.246 59.270 58.000 0.039 0.000 1.293 141 F CB 0.028 39.042 39.000 0.024 0.000 1.013 141 F HN -0.179 nan 8.300 nan 0.000 0.486 142 Q N 0.358 120.539 119.800 0.634 0.000 2.084 142 Q HA -0.128 4.218 4.340 0.010 0.000 0.202 142 Q C 2.147 178.457 176.000 0.517 0.000 0.978 142 Q CA 1.468 57.670 55.803 0.665 0.000 0.844 142 Q CB -0.659 28.296 28.738 0.362 0.000 0.898 142 Q HN 0.474 nan 8.270 nan 0.000 0.426 143 L N 0.372 121.771 121.223 0.293 0.000 2.627 143 L HA 0.099 4.445 4.340 0.010 0.000 0.232 143 L C 0.464 177.336 176.870 0.004 0.000 1.150 143 L CA -0.536 54.385 54.840 0.134 0.000 0.917 143 L CB -0.474 41.660 42.059 0.125 0.000 1.104 143 L HN 0.094 nan 8.230 nan 0.000 0.445 144 Y N 1.782 121.939 120.300 -0.238 0.000 2.610 144 Y HA -0.026 4.530 4.550 0.010 0.000 0.332 144 Y C 1.207 176.759 175.900 -0.580 0.000 1.201 144 Y CA 0.270 58.105 58.100 -0.441 0.000 1.465 144 Y CB 0.422 38.384 38.460 -0.830 0.000 1.283 144 Y HN 0.048 nan 8.280 nan 0.000 0.563 145 R N 3.780 123.618 120.500 -1.105 0.000 2.521 145 R HA 0.382 4.728 4.340 0.010 0.000 0.289 145 R C 0.155 175.837 176.300 -1.031 0.000 0.936 145 R CA 0.420 55.976 56.100 -0.907 0.000 1.089 145 R CB 0.907 30.940 30.300 -0.445 0.000 1.348 145 R HN 0.934 nan 8.270 nan 0.000 0.536 146 G N -0.450 107.435 108.800 -1.525 0.000 2.356 146 G HA2 0.323 4.289 3.960 0.010 0.000 0.300 146 G HA3 0.323 4.289 3.960 0.010 0.000 0.300 146 G C -0.250 174.503 174.900 -0.245 0.000 1.331 146 G CA -0.024 44.628 45.100 -0.747 0.000 0.905 146 G HN 0.378 nan 8.290 nan 0.000 0.587 147 G N -1.180 107.608 108.800 -0.020 0.000 2.645 147 G HA2 0.167 4.134 3.960 0.010 0.000 0.239 147 G HA3 0.167 4.134 3.960 0.010 0.000 0.239 147 G C -0.111 174.909 174.900 0.200 0.000 1.331 147 G CA -0.094 45.044 45.100 0.064 0.000 0.890 147 G HN 1.494 nan 8.290 nan 0.000 0.572 148 I N 0.550 121.215 120.570 0.159 0.000 2.325 148 I HA 0.400 4.576 4.170 0.010 0.000 0.291 148 I C 0.213 176.471 176.117 0.234 0.000 1.019 148 I CA -0.326 61.079 61.300 0.174 0.000 1.302 148 I CB 0.749 38.826 38.000 0.128 0.000 1.401 148 I HN 0.429 nan 8.210 nan 0.000 0.485 149 F N 7.609 127.594 119.950 0.058 0.000 2.411 149 F HA 0.296 4.829 4.527 0.010 0.000 0.355 149 F C 0.850 176.684 175.800 0.058 0.000 1.117 149 F CA -0.398 57.617 58.000 0.025 0.000 1.139 149 F CB 1.107 39.979 39.000 -0.213 0.000 1.120 149 F HN 0.270 nan 8.300 nan 0.000 0.493 150 V N 3.234 122.825 119.914 -0.538 0.000 3.477 150 V HA 0.722 4.848 4.120 0.010 0.000 0.297 150 V C 0.728 176.499 176.094 -0.539 0.000 1.433 150 V CA 0.451 62.538 62.300 -0.356 0.000 1.052 150 V CB -0.428 31.293 31.823 -0.170 0.000 0.895 150 V HN 1.309 nan 8.190 nan 0.000 0.438 151 G N 0.820 108.857 108.800 -1.272 0.000 2.378 151 G HA2 -0.032 3.934 3.960 0.010 0.000 0.198 151 G HA3 -0.032 3.934 3.960 0.010 0.000 0.198 151 G C -2.923 171.719 174.900 -0.429 0.000 1.223 151 G CA -0.338 44.283 45.100 -0.797 0.000 1.088 151 G HN 0.454 nan 8.290 nan 0.000 0.530 152 P HA 0.508 nan 4.420 nan 0.000 0.271 152 P C 0.142 177.511 177.300 0.113 0.000 1.233 152 P CA 0.717 63.814 63.100 -0.005 0.000 0.789 152 P CB 0.604 32.327 31.700 0.038 0.000 0.951 153 c N -1.732 116.927 118.600 0.099 0.000 3.175 153 c HA 0.667 5.243 4.570 0.010 0.000 0.399 153 c C 0.310 174.437 174.090 0.063 0.000 1.053 153 c CA -0.560 55.853 56.329 0.140 0.000 1.102 153 c CB 0.686 43.353 42.510 0.263 0.000 1.488 153 c HN 0.750 nan 8.230 nan 0.000 0.580 154 G N 1.130 109.950 108.800 0.034 0.000 2.509 154 G HA2 0.530 4.496 3.960 0.010 0.000 0.269 154 G HA3 0.530 4.496 3.960 0.010 0.000 0.269 154 G C 0.270 175.142 174.900 -0.046 0.000 1.416 154 G CA -0.334 44.754 45.100 -0.020 0.000 1.052 154 G HN 0.947 nan 8.290 nan 0.000 0.542 155 N N -0.524 118.102 118.700 -0.124 0.000 2.235 155 N HA 0.071 4.817 4.740 0.010 0.000 0.231 155 N C -0.240 175.211 175.510 -0.098 0.000 1.177 155 N CA -0.045 52.924 53.050 -0.135 0.000 0.874 155 N CB 1.156 39.452 38.487 -0.319 0.000 1.097 155 N HN 0.359 nan 8.380 nan 0.000 0.518 156 K N 2.079 122.437 120.400 -0.069 0.000 2.121 156 K HA 0.110 4.436 4.320 0.010 0.000 0.235 156 K C 0.468 177.070 176.600 0.002 0.000 1.200 156 K CA -0.181 56.089 56.287 -0.027 0.000 1.115 156 K CB 0.217 32.703 32.500 -0.023 0.000 1.474 156 K HN -0.005 nan 8.250 nan 0.000 0.295 157 V N -0.082 119.849 119.914 0.027 0.000 2.814 157 V HA -0.060 4.066 4.120 0.010 0.000 0.307 157 V C 0.460 176.583 176.094 0.050 0.000 1.089 157 V CA 0.397 62.721 62.300 0.040 0.000 1.212 157 V CB 0.628 32.497 31.823 0.076 0.000 0.912 157 V HN 0.800 nan 8.190 nan 0.000 0.497 158 D N -0.243 120.186 120.400 0.049 0.000 2.475 158 D HA 0.154 4.800 4.640 0.010 0.000 0.306 158 D C -0.049 176.335 176.300 0.141 0.000 1.304 158 D CA 0.216 54.258 54.000 0.071 0.000 0.862 158 D CB -0.454 40.368 40.800 0.037 0.000 1.306 158 D HN 0.830 nan 8.370 nan 0.000 0.494 159 H N 0.684 119.741 119.070 -0.021 0.000 2.759 159 H HA 0.787 5.350 4.556 0.011 0.000 0.354 159 H C -1.506 173.815 175.328 -0.010 0.000 1.074 159 H CA -0.630 55.406 56.048 -0.021 0.000 1.226 159 H CB 1.859 31.551 29.762 -0.117 0.000 1.648 159 H HN 0.168 nan 8.280 nan 0.000 0.529 160 A N 4.356 127.004 122.820 -0.288 0.000 2.292 160 A HA 0.725 5.051 4.320 0.010 0.000 0.319 160 A C -0.541 176.767 177.584 -0.460 0.000 1.206 160 A CA 0.124 52.028 52.037 -0.221 0.000 0.835 160 A CB 0.276 19.287 19.000 0.018 0.000 1.164 160 A HN 0.785 nan 8.150 nan 0.000 0.505 161 V N -1.797 117.949 119.914 -0.279 0.000 3.076 161 V HA 0.999 5.125 4.120 0.010 0.000 0.311 161 V C -0.168 175.895 176.094 -0.052 0.000 1.346 161 V CA -0.557 61.604 62.300 -0.232 0.000 1.056 161 V CB 1.221 32.892 31.823 -0.253 0.000 1.093 161 V HN 1.858 nan 8.190 nan 0.000 0.468 162 A N 0.164 122.979 122.820 -0.008 0.000 2.343 162 A HA 0.954 5.280 4.320 0.010 0.000 0.308 162 A C -0.098 177.562 177.584 0.127 0.000 1.092 162 A CA -0.213 51.865 52.037 0.068 0.000 0.751 162 A CB 1.151 20.192 19.000 0.069 0.000 1.203 162 A HN 2.269 nan 8.150 nan 0.000 0.452 163 A N 1.905 124.822 122.820 0.162 0.000 2.302 163 A HA 0.508 4.834 4.320 0.010 0.000 0.295 163 A C 0.721 178.464 177.584 0.264 0.000 1.235 163 A CA 0.181 52.352 52.037 0.223 0.000 0.876 163 A CB -0.138 18.995 19.000 0.222 0.000 1.133 163 A HN 1.917 nan 8.150 nan 0.000 0.533 164 V N 0.773 120.884 119.914 0.328 0.000 3.214 164 V HA 0.661 4.787 4.120 0.010 0.000 0.330 164 V C 0.583 176.951 176.094 0.456 0.000 1.403 164 V CA 0.434 62.992 62.300 0.429 0.000 1.143 164 V CB -0.937 31.130 31.823 0.406 0.000 1.098 164 V HN 1.516 nan 8.190 nan 0.000 0.463 165 G N -0.067 108.939 108.800 0.343 0.000 2.321 165 G HA2 0.556 4.523 3.960 0.010 0.000 0.296 165 G HA3 0.556 4.523 3.960 0.010 0.000 0.296 165 G C -1.514 173.525 174.900 0.231 0.000 1.287 165 G CA -0.012 45.188 45.100 0.166 0.000 0.846 165 G HN 1.189 nan 8.290 nan 0.000 0.508 166 Y N -2.767 117.559 120.300 0.043 0.000 2.774 166 Y HA 0.803 5.358 4.550 0.009 0.000 0.346 166 Y C 0.015 175.586 175.900 -0.548 0.000 1.222 166 Y CA -0.656 57.332 58.100 -0.186 0.000 1.088 166 Y CB 0.718 39.088 38.460 -0.149 0.000 1.354 166 Y HN 1.640 nan 8.280 nan 0.000 0.455 167 G N -0.452 107.692 108.800 -1.094 0.000 2.921 167 G HA2 0.568 4.534 3.960 0.010 0.000 0.291 167 G HA3 0.568 4.534 3.960 0.010 0.000 0.291 167 G C -2.807 171.700 174.900 -0.655 0.000 1.370 167 G CA -1.946 42.454 45.100 -1.167 0.000 0.847 167 G HN 0.373 nan 8.290 nan 0.000 0.532 168 P HA -0.055 nan 4.420 nan 0.000 0.216 168 P C 0.934 178.174 177.300 -0.100 0.000 1.150 168 P CA 1.479 64.440 63.100 -0.233 0.000 0.837 168 P CB 0.235 31.837 31.700 -0.163 0.000 0.786 169 N N -2.404 116.287 118.700 -0.014 0.000 2.291 169 N HA 0.052 4.799 4.740 0.010 0.000 0.244 169 N C -0.415 175.220 175.510 0.209 0.000 1.216 169 N CA -0.562 52.547 53.050 0.098 0.000 0.879 169 N CB -0.289 38.283 38.487 0.141 0.000 1.167 169 N HN 0.241 nan 8.380 nan 0.000 0.515 170 Y N -2.122 118.247 120.300 0.115 0.000 2.713 170 Y HA 0.666 5.222 4.550 0.010 0.000 0.335 170 Y C -1.844 174.175 175.900 0.198 0.000 1.222 170 Y CA -1.515 56.674 58.100 0.148 0.000 1.061 170 Y CB 0.911 39.457 38.460 0.144 0.000 1.314 170 Y HN -0.178 nan 8.280 nan 0.000 0.453 171 I N 2.851 123.654 120.570 0.388 0.000 2.436 171 I HA 0.285 4.462 4.170 0.010 0.000 0.289 171 I C -1.244 175.159 176.117 0.476 0.000 1.010 171 I CA -1.048 60.465 61.300 0.356 0.000 1.098 171 I CB 1.899 40.072 38.000 0.289 0.000 1.266 171 I HN 0.604 nan 8.210 nan 0.000 0.434 172 L N 8.313 129.819 121.223 0.472 0.000 2.369 172 L HA 0.350 4.696 4.340 0.010 0.000 0.279 172 L C -0.558 176.524 176.870 0.354 0.000 1.108 172 L CA 0.484 55.568 54.840 0.407 0.000 0.852 172 L CB -0.018 42.248 42.059 0.346 0.000 1.169 172 L HN 0.290 nan 8.230 nan 0.000 0.452 173 I N 5.376 126.152 120.570 0.343 0.000 2.404 173 I HA 0.316 4.492 4.170 0.010 0.000 0.293 173 I C 0.026 176.315 176.117 0.287 0.000 0.992 173 I CA -0.634 60.832 61.300 0.277 0.000 1.149 173 I CB 1.582 39.697 38.000 0.191 0.000 1.315 173 I HN 0.597 nan 8.210 nan 0.000 0.446 174 K N 5.275 125.756 120.400 0.135 0.000 2.253 174 K HA 0.261 4.587 4.320 0.010 0.000 0.277 174 K C -0.388 176.079 176.600 -0.222 0.000 1.053 174 K CA -0.420 55.727 56.287 -0.235 0.000 0.892 174 K CB 0.856 33.292 32.500 -0.107 0.000 1.102 174 K HN 0.490 nan 8.250 nan 0.000 0.469 175 N N 0.834 119.358 118.700 -0.294 0.000 2.458 175 N HA 0.146 4.893 4.740 0.010 0.000 0.271 175 N C -0.381 174.944 175.510 -0.307 0.000 1.210 175 N CA -0.394 52.432 53.050 -0.373 0.000 0.978 175 N CB 1.450 39.547 38.487 -0.650 0.000 1.206 175 N HN 0.550 nan 8.380 nan 0.000 0.536 176 S N -0.079 115.423 115.700 -0.331 0.000 2.581 176 S HA 0.247 4.724 4.470 0.010 0.000 0.245 176 S C -0.351 174.239 174.600 -0.016 0.000 1.115 176 S CA -0.642 57.417 58.200 -0.235 0.000 1.093 176 S CB -0.497 62.470 63.200 -0.389 0.000 0.853 176 S HN 0.531 nan 8.310 nan 0.000 0.479 177 W N 2.185 123.328 121.300 -0.260 0.000 2.926 177 W HA 0.615 5.281 4.660 0.011 0.000 0.419 177 W C 1.102 177.575 176.519 -0.076 0.000 0.993 177 W CA -0.649 56.560 57.345 -0.227 0.000 2.025 177 W CB -0.555 28.682 29.460 -0.370 0.000 1.152 177 W HN 0.687 nan 8.180 nan 0.000 0.659 178 G N 0.448 109.329 108.800 0.133 0.000 2.758 178 G HA2 -0.237 3.729 3.960 0.010 0.000 0.686 178 G HA3 -0.237 3.729 3.960 0.010 0.000 0.686 178 G C 0.704 175.701 174.900 0.162 0.000 1.389 178 G CA -0.182 44.988 45.100 0.117 0.000 0.845 178 G HN 0.206 nan 8.290 nan 0.000 0.572 179 T N -1.846 112.782 114.554 0.123 0.000 3.215 179 T HA 0.351 4.707 4.350 0.010 0.000 0.254 179 T C 2.004 176.779 174.700 0.125 0.000 1.149 179 T CA 1.394 63.570 62.100 0.126 0.000 1.042 179 T CB 0.330 69.257 68.868 0.098 0.000 0.966 179 T HN 1.779 nan 8.240 nan 0.000 0.534 180 G N -0.161 108.729 108.800 0.150 0.000 2.887 180 G HA2 0.237 4.203 3.960 0.010 0.000 0.211 180 G HA3 0.237 4.203 3.960 0.010 0.000 0.211 180 G C -0.047 174.958 174.900 0.175 0.000 1.152 180 G CA -0.762 44.412 45.100 0.124 0.000 0.769 180 G HN 0.627 nan 8.290 nan 0.000 0.541 181 W N 1.140 122.481 121.300 0.068 0.000 2.449 181 W HA 0.506 5.172 4.660 0.010 0.000 0.331 181 W C 1.019 177.565 176.519 0.045 0.000 1.119 181 W CA 0.481 57.882 57.345 0.092 0.000 1.240 181 W CB 1.158 30.759 29.460 0.235 0.000 1.251 181 W HN 0.507 nan 8.180 nan 0.000 0.576 182 G N 3.129 111.238 108.800 -1.152 0.000 2.594 182 G HA2 -0.367 3.599 3.960 0.010 0.000 0.297 182 G HA3 -0.367 3.599 3.960 0.010 0.000 0.297 182 G C -0.296 174.294 174.900 -0.517 0.000 1.273 182 G CA 0.339 44.744 45.100 -1.159 0.000 0.974 182 G HN 0.728 nan 8.290 nan 0.000 0.552 183 E N 2.248 122.304 120.200 -0.239 0.000 1.924 183 E HA 0.279 4.636 4.350 0.010 0.000 0.261 183 E C 0.375 177.034 176.600 0.098 0.000 1.088 183 E CA 0.012 56.366 56.400 -0.078 0.000 0.909 183 E CB -0.423 29.279 29.700 0.003 0.000 1.112 183 E HN 0.476 nan 8.360 nan 0.000 0.425 184 N N 2.442 121.180 118.700 0.064 0.000 2.721 184 N HA -0.255 4.491 4.740 0.010 0.000 0.249 184 N C 0.681 176.326 175.510 0.223 0.000 1.072 184 N CA 0.884 54.020 53.050 0.143 0.000 0.710 184 N CB -1.072 37.513 38.487 0.163 0.000 0.993 184 N HN 0.857 nan 8.380 nan 0.000 0.547 185 G N -1.994 106.936 108.800 0.218 0.000 2.195 185 G HA2 -0.343 3.623 3.960 0.010 0.000 0.246 185 G HA3 -0.343 3.623 3.960 0.010 0.000 0.246 185 G C -0.159 174.813 174.900 0.119 0.000 0.984 185 G CA 0.545 45.772 45.100 0.212 0.000 0.633 185 G HN 0.466 nan 8.290 nan 0.000 0.525 186 Y N -0.394 120.054 120.300 0.246 0.000 2.534 186 Y HA 0.812 5.367 4.550 0.010 0.000 0.329 186 Y C 0.477 176.518 175.900 0.236 0.000 1.154 186 Y CA -0.836 57.401 58.100 0.227 0.000 1.192 186 Y CB 1.763 40.305 38.460 0.137 0.000 1.275 186 Y HN 0.256 nan 8.280 nan 0.000 0.491 187 I N 1.366 122.133 120.570 0.328 0.000 2.656 187 I HA 0.482 4.659 4.170 0.010 0.000 0.292 187 I C -1.417 174.719 176.117 0.032 0.000 1.144 187 I CA -0.934 60.354 61.300 -0.020 0.000 1.038 187 I CB 1.557 39.343 38.000 -0.357 0.000 1.244 187 I HN 0.626 nan 8.210 nan 0.000 0.420 188 R N 7.586 128.080 120.500 -0.010 0.000 2.233 188 R HA 0.555 4.901 4.340 0.010 0.000 0.334 188 R C -0.874 175.507 176.300 0.134 0.000 1.037 188 R CA -0.442 55.712 56.100 0.090 0.000 0.920 188 R CB 0.957 31.200 30.300 -0.094 0.000 1.137 188 R HN 0.511 nan 8.270 nan 0.000 0.492 189 I N 2.475 123.175 120.570 0.216 0.000 2.472 189 I HA 0.140 4.316 4.170 0.010 0.000 0.290 189 I C 0.530 176.802 176.117 0.258 0.000 1.016 189 I CA -0.820 60.629 61.300 0.249 0.000 1.348 189 I CB 0.964 39.111 38.000 0.245 0.000 1.417 189 I HN 0.242 nan 8.210 nan 0.000 0.521 190 K N 6.757 127.279 120.400 0.204 0.000 2.451 190 K HA 0.142 4.468 4.320 0.010 0.000 0.280 190 K C -0.363 176.328 176.600 0.152 0.000 1.020 190 K CA 0.137 56.522 56.287 0.163 0.000 1.008 190 K CB 0.464 33.016 32.500 0.086 0.000 0.917 190 K HN 0.700 nan 8.250 nan 0.000 0.478 191 R N 2.237 122.832 120.500 0.159 0.000 2.686 191 R HA 0.642 4.988 4.340 0.010 0.000 0.283 191 R C -0.157 176.215 176.300 0.121 0.000 0.978 191 R CA -0.391 55.809 56.100 0.167 0.000 0.897 191 R CB 1.422 31.829 30.300 0.177 0.000 1.192 191 R HN 0.696 nan 8.270 nan 0.000 0.457 192 G N 1.288 110.166 108.800 0.130 0.000 2.148 192 G HA2 -0.281 3.685 3.960 0.010 0.000 0.157 192 G HA3 -0.281 3.685 3.960 0.010 0.000 0.157 192 G C 0.506 175.452 174.900 0.076 0.000 1.012 192 G CA 0.162 45.312 45.100 0.083 0.000 0.677 192 G HN 0.846 nan 8.290 nan 0.000 0.506 193 T N -1.934 112.676 114.554 0.094 0.000 3.148 193 T HA 0.408 4.764 4.350 0.010 0.000 0.253 193 T C 2.393 177.137 174.700 0.073 0.000 1.134 193 T CA 1.627 63.771 62.100 0.073 0.000 1.051 193 T CB 0.197 69.105 68.868 0.068 0.000 0.959 193 T HN 2.138 nan 8.240 nan 0.000 0.525 194 G N 1.580 110.432 108.800 0.088 0.000 2.184 194 G HA2 -0.297 3.669 3.960 0.010 0.000 0.264 194 G HA3 -0.297 3.669 3.960 0.010 0.000 0.264 194 G C 0.066 175.017 174.900 0.085 0.000 0.975 194 G CA 0.101 45.244 45.100 0.072 0.000 0.642 194 G HN 0.757 nan 8.290 nan 0.000 0.536 195 N N 0.927 119.696 118.700 0.116 0.000 2.470 195 N HA 0.331 5.077 4.740 0.010 0.000 0.268 195 N C 1.847 177.460 175.510 0.170 0.000 1.136 195 N CA 0.712 53.839 53.050 0.129 0.000 0.961 195 N CB 1.161 39.734 38.487 0.144 0.000 1.067 195 N HN 0.411 nan 8.380 nan 0.000 0.468 196 S N 4.223 119.971 115.700 0.080 0.000 2.356 196 S HA -0.182 4.294 4.470 0.010 0.000 0.223 196 S C 1.611 176.366 174.600 0.259 0.000 1.032 196 S CA 0.976 59.223 58.200 0.079 0.000 1.005 196 S CB -0.724 62.380 63.200 -0.161 0.000 0.867 196 S HN 0.669 nan 8.310 nan 0.000 0.449 197 Y N 3.157 123.592 120.300 0.225 0.000 2.241 197 Y HA 0.202 4.758 4.550 0.010 0.000 0.286 197 Y C 1.887 177.850 175.900 0.105 0.000 1.166 197 Y CA 0.453 58.710 58.100 0.263 0.000 1.203 197 Y CB -1.123 37.412 38.460 0.125 0.000 0.977 197 Y HN 0.691 nan 8.280 nan 0.000 0.529 198 G N -0.851 108.023 108.800 0.123 0.000 2.699 198 G HA2 -0.150 3.817 3.960 0.010 0.000 0.686 198 G HA3 -0.150 3.817 3.960 0.010 0.000 0.686 198 G C -0.949 173.820 174.900 -0.218 0.000 1.301 198 G CA -0.780 44.033 45.100 -0.477 0.000 0.816 198 G HN 0.067 nan 8.290 nan 0.000 0.595 199 V N 1.180 120.967 119.914 -0.211 0.000 2.540 199 V HA 0.264 4.390 4.120 0.010 0.000 0.297 199 V C 1.833 177.922 176.094 -0.010 0.000 1.024 199 V CA 0.996 63.270 62.300 -0.043 0.000 1.105 199 V CB 0.226 32.059 31.823 0.017 0.000 0.938 199 V HN 2.075 nan 8.190 nan 0.000 0.482 200 c N 3.856 122.481 118.600 0.043 0.000 4.432 200 c HA -0.169 4.407 4.570 0.010 0.000 0.294 200 c C 1.678 175.770 174.090 0.002 0.000 1.398 200 c CA 0.435 56.799 56.329 0.057 0.000 1.988 200 c CB -2.498 40.096 42.510 0.139 0.000 1.251 200 c HN 1.949 nan 8.230 nan 0.000 0.791 201 G N -0.552 108.246 108.800 -0.004 0.000 2.203 201 G HA2 -0.291 3.676 3.960 0.010 0.000 0.263 201 G HA3 -0.291 3.676 3.960 0.010 0.000 0.263 201 G C 0.537 175.437 174.900 -0.000 0.000 1.012 201 G CA 0.556 45.683 45.100 0.044 0.000 0.749 201 G HN 1.293 nan 8.290 nan 0.000 0.512 202 L N -0.915 120.222 121.223 -0.144 0.000 2.450 202 L HA 0.014 4.361 4.340 0.010 0.000 0.225 202 L C 1.823 178.689 176.870 -0.007 0.000 1.145 202 L CA 1.759 56.511 54.840 -0.147 0.000 0.801 202 L CB -0.354 41.558 42.059 -0.245 0.000 0.924 202 L HN 0.427 nan 8.230 nan 0.000 0.447 203 Y N -2.256 118.094 120.300 0.084 0.000 2.555 203 Y HA 0.259 4.815 4.550 0.010 0.000 0.259 203 Y C 2.159 177.951 175.900 -0.181 0.000 1.179 203 Y CA -0.109 57.987 58.100 -0.007 0.000 1.230 203 Y CB -1.346 37.135 38.460 0.035 0.000 1.146 203 Y HN -0.001 nan 8.280 nan 0.000 0.526 204 T N -1.025 113.534 114.554 0.009 0.000 2.746 204 T HA -0.097 4.259 4.350 0.010 0.000 0.267 204 T C 0.694 175.267 174.700 -0.211 0.000 1.039 204 T CA 1.651 63.657 62.100 -0.156 0.000 1.142 204 T CB -0.111 68.828 68.868 0.118 0.000 0.866 204 T HN 0.145 nan 8.240 nan 0.000 0.444 205 S N 0.694 116.368 115.700 -0.044 0.000 2.536 205 S HA 0.474 4.950 4.470 0.010 0.000 0.246 205 S C -1.385 173.244 174.600 0.048 0.000 1.077 205 S CA -0.707 57.493 58.200 -0.000 0.000 1.091 205 S CB 0.826 64.162 63.200 0.228 0.000 1.148 205 S HN 0.212 nan 8.310 nan 0.000 0.447 206 S N 3.926 119.525 115.700 -0.169 0.000 2.532 206 S HA 0.824 5.300 4.470 0.010 0.000 0.299 206 S C -1.197 173.240 174.600 -0.272 0.000 1.105 206 S CA -0.544 57.633 58.200 -0.037 0.000 1.018 206 S CB 0.879 64.093 63.200 0.022 0.000 1.021 206 S HN 0.535 nan 8.310 nan 0.000 0.483 207 F N 1.362 121.387 119.950 0.126 0.000 2.611 207 F HA 0.748 5.280 4.527 0.009 0.000 0.324 207 F C -0.568 175.319 175.800 0.145 0.000 1.061 207 F CA -0.973 57.068 58.000 0.067 0.000 0.954 207 F CB 1.508 40.551 39.000 0.071 0.000 1.301 207 F HN 0.698 nan 8.300 nan 0.000 0.482 208 Y N -0.795 119.630 120.300 0.209 0.000 2.571 208 Y HA 0.726 5.281 4.550 0.008 0.000 0.341 208 Y C -3.388 172.551 175.900 0.066 0.000 1.076 208 Y CA -3.255 54.901 58.100 0.095 0.000 1.029 208 Y CB 1.001 39.471 38.460 0.016 0.000 1.308 208 Y HN 0.236 nan 8.280 nan 0.000 0.461 209 P HA 0.274 nan 4.420 nan 0.000 0.278 209 P C -0.929 176.429 177.300 0.095 0.000 1.238 209 P CA -0.251 62.884 63.100 0.058 0.000 0.794 209 P CB 2.467 34.178 31.700 0.018 0.000 0.955 210 V N 2.891 122.818 119.914 0.021 0.000 2.513 210 V HA 0.548 4.675 4.120 0.010 0.000 0.299 210 V C 0.131 176.221 176.094 -0.007 0.000 1.035 210 V CA -0.355 61.965 62.300 0.033 0.000 0.889 210 V CB 1.447 33.275 31.823 0.007 0.000 0.988 210 V HN 0.574 nan 8.190 nan 0.000 0.440 211 K N 3.761 124.159 120.400 -0.003 0.000 2.535 211 K HA 0.491 4.817 4.320 0.010 0.000 0.251 211 K C -0.789 175.805 176.600 -0.011 0.000 0.942 211 K CA -0.412 55.862 56.287 -0.021 0.000 0.798 211 K CB 1.381 33.862 32.500 -0.031 0.000 1.267 211 K HN 0.641 nan 8.250 nan 0.000 0.434 212 N N 0.000 118.692 118.700 -0.013 0.000 1.763 212 N HA 0.000 4.746 4.740 0.010 0.000 0.220 212 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 212 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667