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 2xsy_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.640 176.600 0.066 0.000 1.382 2 E CA 0.000 56.462 56.400 0.103 0.000 0.976 2 E CB 0.000 29.738 29.700 0.062 0.000 0.812 3 Q N 0.823 120.667 119.800 0.074 0.000 2.341 3 Q HA 0.379 4.719 4.340 -0.000 0.000 0.268 3 Q C -1.719 174.277 176.000 -0.006 0.000 1.013 3 Q CA -0.685 55.128 55.803 0.017 0.000 0.798 3 Q CB 1.487 30.170 28.738 -0.092 0.000 1.253 3 Q HN 0.157 nan 8.270 nan 0.000 0.457 4 Y N 1.509 121.581 120.300 -0.378 0.000 2.334 4 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 4 Y C -0.515 175.529 175.900 0.239 0.000 1.130 4 Y CA -0.968 56.967 58.100 -0.274 0.000 1.163 4 Y CB 0.771 39.041 38.460 -0.316 0.000 1.207 4 Y HN 0.518 nan 8.280 nan 0.000 0.471 5 Y N -0.046 120.449 120.300 0.324 0.000 2.545 5 Y HA 0.812 5.362 4.550 -0.000 0.000 0.348 5 Y C -0.300 175.738 175.900 0.231 0.000 1.002 5 Y CA -0.938 57.361 58.100 0.333 0.000 1.039 5 Y CB 2.492 41.174 38.460 0.369 0.000 1.271 5 Y HN 0.716 nan 8.280 nan 0.000 0.467 6 G N 1.706 110.020 108.800 -0.810 0.000 2.691 6 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 6 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 6 G C -1.947 172.509 174.900 -0.740 0.000 1.471 6 G CA -0.802 43.898 45.100 -0.666 0.000 0.912 6 G HN 0.489 nan 8.290 nan 0.000 0.553 7 T N 0.872 115.139 114.554 -0.477 0.000 2.770 7 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 7 T C 0.467 175.108 174.700 -0.098 0.000 0.988 7 T CA -0.118 61.850 62.100 -0.220 0.000 0.957 7 T CB 1.677 70.475 68.868 -0.116 0.000 0.930 7 T HN 0.940 nan 8.240 nan 0.000 0.443 8 G N 2.555 111.323 108.800 -0.054 0.000 2.388 8 G HA2 0.724 4.684 3.960 -0.000 0.000 0.330 8 G HA3 0.724 4.684 3.960 -0.000 0.000 0.330 8 G C -0.823 174.076 174.900 -0.002 0.000 1.142 8 G CA -0.792 44.298 45.100 -0.017 0.000 0.908 8 G HN 0.590 nan 8.290 nan 0.000 0.473 9 R N 1.113 121.615 120.500 0.003 0.000 2.548 9 R HA 0.460 4.800 4.340 -0.000 0.000 0.280 9 R C -0.860 175.443 176.300 0.006 0.000 1.061 9 R CA -0.879 55.225 56.100 0.007 0.000 0.915 9 R CB 2.580 32.884 30.300 0.007 0.000 1.210 9 R HN 0.413 nan 8.270 nan 0.000 0.442 10 R N 2.977 123.482 120.500 0.007 0.000 2.687 10 R HA 0.098 4.437 4.340 -0.000 0.000 0.264 10 R C -1.350 174.951 176.300 0.002 0.000 1.715 10 R CA -0.381 55.720 56.100 0.002 0.000 1.633 10 R CB 0.788 31.088 30.300 0.000 0.000 1.353 10 R HN 0.768 nan 8.270 nan 0.000 0.653 11 K N 2.653 123.055 120.400 0.003 0.000 6.527 11 K HA -0.205 4.115 4.320 -0.000 0.000 0.707 11 K C -0.111 176.493 176.600 0.008 0.000 2.023 11 K CA 1.289 57.578 56.287 0.003 0.000 1.629 11 K CB 0.044 32.544 32.500 -0.000 0.000 1.835 11 K HN 0.624 nan 8.250 nan 0.000 0.314 12 E N -1.828 118.377 120.200 0.009 0.000 3.811 12 E HA -0.294 4.055 4.350 -0.000 0.000 0.301 12 E C 0.042 176.652 176.600 0.018 0.000 0.657 12 E CA 2.209 58.617 56.400 0.013 0.000 1.066 12 E CB -1.602 28.106 29.700 0.012 0.000 1.589 12 E HN 0.876 nan 8.360 nan 0.000 0.431 13 A N 1.000 123.832 122.820 0.019 0.000 2.292 13 A HA 0.597 4.917 4.320 -0.000 0.000 0.319 13 A C -0.006 177.591 177.584 0.022 0.000 1.206 13 A CA -0.299 51.754 52.037 0.027 0.000 0.835 13 A CB 1.437 20.457 19.000 0.034 0.000 1.164 13 A HN -0.011 nan 8.150 nan 0.000 0.505 14 V N 1.278 121.206 119.914 0.023 0.000 2.588 14 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 14 V C 0.122 176.223 176.094 0.012 0.000 1.042 14 V CA -0.148 62.162 62.300 0.017 0.000 0.877 14 V CB 1.602 33.434 31.823 0.015 0.000 0.996 14 V HN 1.337 nan 8.190 nan 0.000 0.425 15 A N 5.086 127.909 122.820 0.006 0.000 2.422 15 A HA 0.855 5.175 4.320 -0.000 0.000 0.302 15 A C -0.705 176.865 177.584 -0.023 0.000 1.041 15 A CA -0.806 51.226 52.037 -0.009 0.000 0.708 15 A CB 1.649 20.659 19.000 0.017 0.000 1.257 15 A HN 0.705 nan 8.150 nan 0.000 0.414 16 R N 1.697 122.157 120.500 -0.066 0.000 2.310 16 R HA 0.541 4.880 4.340 -0.000 0.000 0.324 16 R C -1.344 174.863 176.300 -0.155 0.000 0.955 16 R CA -0.472 55.591 56.100 -0.061 0.000 0.830 16 R CB 1.818 31.983 30.300 -0.224 0.000 1.154 16 R HN 0.460 nan 8.270 nan 0.000 0.458 17 V N 4.874 124.797 119.914 0.015 0.000 2.459 17 V HA 0.469 4.588 4.120 -0.000 0.000 0.295 17 V C -0.323 175.956 176.094 0.308 0.000 1.029 17 V CA -0.549 61.771 62.300 0.032 0.000 0.874 17 V CB 1.583 33.434 31.823 0.047 0.000 0.985 17 V HN 0.614 nan 8.190 nan 0.000 0.438 18 F N 4.941 125.022 119.950 0.219 0.000 2.403 18 F HA 0.528 5.054 4.527 -0.000 0.000 0.355 18 F C -0.086 175.818 175.800 0.174 0.000 1.119 18 F CA -0.820 57.322 58.000 0.238 0.000 1.007 18 F CB 1.508 40.660 39.000 0.253 0.000 1.194 18 F HN 0.215 nan 8.300 nan 0.000 0.443 19 L N 5.460 126.888 121.223 0.341 0.000 2.264 19 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 19 L C -0.148 176.739 176.870 0.028 0.000 1.044 19 L CA -0.418 54.520 54.840 0.163 0.000 0.807 19 L CB 1.125 43.218 42.059 0.056 0.000 1.192 19 L HN 0.603 nan 8.230 nan 0.000 0.425 20 R N 3.692 124.197 120.500 0.009 0.000 2.686 20 R HA 0.485 4.825 4.340 -0.000 0.000 0.286 20 R C -2.654 173.469 176.300 -0.295 0.000 0.969 20 R CA -2.017 54.003 56.100 -0.134 0.000 0.898 20 R CB 2.322 32.588 30.300 -0.056 0.000 1.183 20 R HN 0.246 nan 8.270 nan 0.000 0.456 21 P HA 0.245 nan 4.420 nan 0.000 0.276 21 P C -0.403 176.734 177.300 -0.272 0.000 1.230 21 P CA 0.044 62.784 63.100 -0.601 0.000 0.776 21 P CB 1.279 32.684 31.700 -0.491 0.000 0.888 22 G N 2.344 111.035 108.800 -0.182 0.000 2.393 22 G HA2 0.084 4.044 3.960 -0.000 0.000 0.264 22 G HA3 0.084 4.044 3.960 -0.000 0.000 0.264 22 G C 0.180 175.068 174.900 -0.020 0.000 1.221 22 G CA -0.411 44.644 45.100 -0.076 0.000 0.912 22 G HN 0.431 nan 8.290 nan 0.000 0.483 23 N N -1.029 117.667 118.700 -0.007 0.000 2.290 23 N HA 0.377 5.117 4.740 -0.000 0.000 0.179 23 N C 1.428 176.933 175.510 -0.008 0.000 1.016 23 N CA 1.905 54.957 53.050 0.003 0.000 0.871 23 N CB 0.316 38.803 38.487 -0.000 0.000 0.987 23 N HN 1.792 nan 8.380 nan 0.000 0.431 24 G N -0.749 108.050 108.800 -0.002 0.000 3.288 24 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 24 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 24 G C -0.436 174.456 174.900 -0.014 0.000 0.944 24 G CA -0.141 44.953 45.100 -0.009 0.000 0.854 24 G HN 0.636 nan 8.290 nan 0.000 0.632 25 K N 0.174 120.575 120.400 0.003 0.000 2.107 25 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 25 K C -0.832 175.781 176.600 0.022 0.000 1.012 25 K CA -0.714 55.579 56.287 0.011 0.000 0.920 25 K CB 2.364 34.881 32.500 0.027 0.000 1.033 25 K HN 0.060 nan 8.250 nan 0.000 0.478 26 V N 1.743 121.673 119.914 0.028 0.000 2.577 26 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 26 V C -0.935 175.211 176.094 0.088 0.000 1.042 26 V CA -0.764 61.560 62.300 0.041 0.000 0.872 26 V CB 2.219 34.016 31.823 -0.044 0.000 0.998 26 V HN 0.986 nan 8.190 nan 0.000 0.423 27 T N 4.271 118.889 114.554 0.107 0.000 2.767 27 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 27 T C -0.385 174.292 174.700 -0.039 0.000 0.973 27 T CA -0.466 61.687 62.100 0.088 0.000 0.996 27 T CB 1.544 70.546 68.868 0.224 0.000 0.927 27 T HN 0.335 nan 8.240 nan 0.000 0.456 28 V N 3.763 123.599 119.914 -0.130 0.000 2.448 28 V HA 0.366 4.485 4.120 -0.000 0.000 0.295 28 V C 0.602 176.439 176.094 -0.427 0.000 1.025 28 V CA -1.007 61.110 62.300 -0.305 0.000 0.859 28 V CB 1.039 32.617 31.823 -0.408 0.000 0.988 28 V HN 0.995 nan 8.190 nan 0.000 0.431 29 N N 3.589 122.035 118.700 -0.422 0.000 2.708 29 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 29 N C 0.892 176.273 175.510 -0.216 0.000 1.017 29 N CA 1.436 54.277 53.050 -0.349 0.000 0.742 29 N CB -0.788 37.426 38.487 -0.454 0.000 0.943 29 N HN 1.587 nan 8.380 nan 0.000 0.539 30 G N -0.571 108.161 108.800 -0.113 0.000 2.359 30 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.298 30 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.298 30 G C -0.233 174.640 174.900 -0.044 0.000 1.030 30 G CA 0.903 46.009 45.100 0.010 0.000 1.149 30 G HN 0.770 nan 8.290 nan 0.000 0.512 31 Q N -1.003 118.749 119.800 -0.080 0.000 2.685 31 Q HA 0.403 4.743 4.340 -0.000 0.000 0.301 31 Q C -1.441 174.538 176.000 -0.035 0.000 0.924 31 Q CA -0.974 54.789 55.803 -0.065 0.000 0.755 31 Q CB 1.458 30.124 28.738 -0.121 0.000 1.470 31 Q HN 0.263 nan 8.270 nan 0.000 0.434 32 D N 0.825 121.224 120.400 -0.001 0.000 2.304 32 D HA 0.041 4.681 4.640 -0.000 0.000 0.250 32 D C 0.526 176.846 176.300 0.034 0.000 1.107 32 D CA -0.030 53.995 54.000 0.041 0.000 0.885 32 D CB 0.775 41.603 40.800 0.047 0.000 1.192 32 D HN 0.495 nan 8.370 nan 0.000 0.436 33 F N 4.795 124.714 119.950 -0.052 0.000 2.025 33 F HA -0.286 4.240 4.527 -0.000 0.000 0.297 33 F C 1.352 177.164 175.800 0.019 0.000 1.171 33 F CA 1.746 59.722 58.000 -0.040 0.000 1.204 33 F CB -0.732 38.302 39.000 0.058 0.000 0.948 33 F HN 0.418 nan 8.300 nan 0.000 0.512 34 N N 0.705 119.448 118.700 0.072 0.000 2.648 34 N HA -0.039 4.701 4.740 -0.000 0.000 0.210 34 N C 0.848 176.337 175.510 -0.036 0.000 1.464 34 N CA 0.756 53.786 53.050 -0.033 0.000 0.890 34 N CB -0.244 38.319 38.487 0.126 0.000 1.179 34 N HN 0.584 nan 8.380 nan 0.000 0.476 35 E N -1.659 118.498 120.200 -0.071 0.000 2.655 35 E HA -0.024 4.325 4.350 -0.000 0.000 0.212 35 E C 0.214 176.779 176.600 -0.059 0.000 0.927 35 E CA -0.026 56.350 56.400 -0.041 0.000 1.406 35 E CB 0.059 29.757 29.700 -0.003 0.000 1.385 35 E HN 0.375 nan 8.360 nan 0.000 0.748 36 Y N -0.294 119.830 120.300 -0.294 0.000 2.503 36 Y HA 0.255 4.805 4.550 -0.000 0.000 0.278 36 Y C 0.351 176.072 175.900 -0.300 0.000 1.111 36 Y CA 0.744 58.614 58.100 -0.383 0.000 1.270 36 Y CB 0.461 38.526 38.460 -0.659 0.000 1.063 36 Y HN -0.080 nan 8.280 nan 0.000 0.548 37 F N 1.408 121.204 119.950 -0.257 0.000 2.831 37 F HA 0.289 4.816 4.527 -0.000 0.000 0.355 37 F C 0.186 175.830 175.800 -0.259 0.000 1.341 37 F CA -0.685 57.111 58.000 -0.340 0.000 1.201 37 F CB 0.131 38.842 39.000 -0.481 0.000 1.058 37 F HN -0.139 nan 8.300 nan 0.000 0.514 38 Q N 0.820 120.603 119.800 -0.028 0.000 2.314 38 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 38 Q C 1.073 177.052 176.000 -0.035 0.000 0.975 38 Q CA 0.714 56.496 55.803 -0.035 0.000 0.933 38 Q CB 1.228 29.943 28.738 -0.037 0.000 1.195 38 Q HN 0.740 nan 8.270 nan 0.000 0.426 39 G N 3.503 112.285 108.800 -0.030 0.000 2.225 39 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 39 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 39 G C 0.069 174.944 174.900 -0.042 0.000 0.988 39 G CA 0.011 45.093 45.100 -0.031 0.000 0.625 39 G HN 0.591 nan 8.290 nan 0.000 0.527 40 L N 2.169 123.358 121.223 -0.057 0.000 2.401 40 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 40 L C 1.546 178.362 176.870 -0.090 0.000 1.151 40 L CA -0.625 54.162 54.840 -0.087 0.000 0.942 40 L CB 1.214 43.196 42.059 -0.128 0.000 1.283 40 L HN -0.012 nan 8.230 nan 0.000 0.442 41 V N 3.423 123.299 119.914 -0.064 0.000 3.377 41 V HA -0.114 4.005 4.120 -0.000 0.000 0.290 41 V C 1.639 177.703 176.094 -0.050 0.000 1.188 41 V CA 1.180 63.454 62.300 -0.044 0.000 1.265 41 V CB -1.191 30.612 31.823 -0.032 0.000 1.011 41 V HN 0.782 nan 8.190 nan 0.000 0.440 42 R N -0.441 120.010 120.500 -0.081 0.000 2.840 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.173 42 R C 2.237 178.487 176.300 -0.085 0.000 0.791 42 R CA 0.855 56.906 56.100 -0.083 0.000 1.069 42 R CB -0.214 30.019 30.300 -0.111 0.000 1.537 42 R HN 0.292 nan 8.270 nan 0.000 0.609 43 A N 1.511 124.219 122.820 -0.186 0.000 1.771 43 A HA -0.380 3.940 4.320 -0.000 0.000 0.290 43 A C 1.990 179.678 177.584 0.174 0.000 3.024 43 A CA 3.541 55.462 52.037 -0.193 0.000 0.911 43 A CB -1.966 16.835 19.000 -0.332 0.000 0.802 43 A HN 0.621 nan 8.150 nan 0.000 0.514 44 V N -2.306 117.768 119.914 0.266 0.000 2.807 44 V HA -0.229 3.891 4.120 -0.000 0.000 0.269 44 V C 2.273 178.452 176.094 0.142 0.000 1.157 44 V CA 2.718 65.166 62.300 0.247 0.000 1.159 44 V CB -2.100 29.821 31.823 0.164 0.000 0.737 44 V HN 1.256 nan 8.190 nan 0.000 0.506 45 A N 0.838 123.715 122.820 0.095 0.000 1.873 45 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 45 A C 2.584 180.226 177.584 0.096 0.000 1.186 45 A CA 2.266 54.343 52.037 0.067 0.000 0.616 45 A CB -1.215 17.796 19.000 0.017 0.000 0.823 45 A HN 1.241 nan 8.150 nan 0.000 0.442 46 A N -1.028 121.856 122.820 0.107 0.000 2.093 46 A HA -0.038 4.281 4.320 -0.000 0.000 0.222 46 A C 1.608 179.247 177.584 0.091 0.000 1.162 46 A CA 1.643 53.751 52.037 0.118 0.000 0.655 46 A CB -0.434 18.666 19.000 0.167 0.000 0.805 46 A HN 0.416 nan 8.150 nan 0.000 0.461 47 L N -1.172 120.085 121.223 0.057 0.000 2.628 47 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 47 L C 1.700 178.575 176.870 0.008 0.000 1.137 47 L CA 0.544 55.372 54.840 -0.021 0.000 0.909 47 L CB 0.026 42.034 42.059 -0.085 0.000 1.137 47 L HN 0.233 nan 8.230 nan 0.000 0.470 48 E N 0.838 121.096 120.200 0.097 0.000 2.153 48 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 48 E C -0.553 176.056 176.600 0.015 0.000 0.988 48 E CA 1.272 57.760 56.400 0.146 0.000 0.811 48 E CB -0.719 29.159 29.700 0.295 0.000 0.746 48 E HN 0.307 nan 8.360 nan 0.000 0.466 49 P HA -0.175 nan 4.420 nan 0.000 0.215 49 P C 1.349 178.427 177.300 -0.370 0.000 1.153 49 P CA 1.213 63.925 63.100 -0.648 0.000 0.853 49 P CB 0.018 31.432 31.700 -0.478 0.000 0.788 50 L N -0.572 120.524 121.223 -0.212 0.000 2.027 50 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 50 L C 3.001 179.795 176.870 -0.127 0.000 1.074 50 L CA 1.379 56.118 54.840 -0.169 0.000 0.745 50 L CB -0.773 41.196 42.059 -0.149 0.000 0.898 50 L HN -0.141 nan 8.230 nan 0.000 0.433 51 R N 0.093 120.533 120.500 -0.099 0.000 2.249 51 R HA -0.090 4.249 4.340 -0.000 0.000 0.230 51 R C 1.694 177.946 176.300 -0.079 0.000 1.121 51 R CA 0.984 57.045 56.100 -0.064 0.000 0.997 51 R CB -0.231 30.053 30.300 -0.027 0.000 0.867 51 R HN 0.310 nan 8.270 nan 0.000 0.465 52 A N 0.312 123.045 122.820 -0.144 0.000 2.370 52 A HA 0.106 4.426 4.320 -0.000 0.000 0.238 52 A C 1.274 178.736 177.584 -0.204 0.000 1.289 52 A CA 0.099 52.036 52.037 -0.167 0.000 0.885 52 A CB 0.312 19.155 19.000 -0.262 0.000 0.961 52 A HN 0.169 nan 8.150 nan 0.000 0.499 53 V N -5.281 114.528 119.914 -0.175 0.000 3.392 53 V HA 0.200 4.320 4.120 -0.000 0.000 0.294 53 V C 0.442 176.489 176.094 -0.078 0.000 1.561 53 V CA 0.308 62.477 62.300 -0.220 0.000 1.056 53 V CB -0.265 31.395 31.823 -0.271 0.000 0.882 53 V HN 0.316 nan 8.190 nan 0.000 0.440 54 D N 1.323 121.700 120.400 -0.039 0.000 2.628 54 D HA -0.274 4.366 4.640 -0.000 0.000 0.161 54 D C 1.221 177.587 176.300 0.109 0.000 1.667 54 D CA 2.072 56.090 54.000 0.028 0.000 1.663 54 D CB -1.190 39.640 40.800 0.050 0.000 1.324 54 D HN 0.935 nan 8.370 nan 0.000 0.418 55 A N 0.969 123.884 122.820 0.160 0.000 3.004 55 A HA 0.328 4.648 4.320 -0.000 0.000 0.254 55 A C 1.551 179.257 177.584 0.204 0.000 1.857 55 A CA 0.324 52.589 52.037 0.380 0.000 1.460 55 A CB -0.736 18.508 19.000 0.407 0.000 0.963 55 A HN 0.414 nan 8.150 nan 0.000 0.624 56 L N 0.446 121.683 121.223 0.023 0.000 2.265 56 L HA 0.264 4.604 4.340 -0.000 0.000 0.195 56 L C 1.861 178.627 176.870 -0.174 0.000 1.083 56 L CA 0.923 55.702 54.840 -0.101 0.000 0.798 56 L CB 0.045 42.038 42.059 -0.110 0.000 0.989 56 L HN 0.500 nan 8.230 nan 0.000 0.472 57 G N -1.229 107.328 108.800 -0.404 0.000 3.455 57 G HA2 0.073 4.033 3.960 -0.000 0.000 0.250 57 G HA3 0.073 4.033 3.960 -0.000 0.000 0.250 57 G C 0.108 174.741 174.900 -0.445 0.000 1.071 57 G CA -0.171 44.709 45.100 -0.366 0.000 1.812 57 G HN 0.518 nan 8.290 nan 0.000 0.643 58 H N -0.627 118.546 119.070 0.172 0.000 3.540 58 H HA 0.233 4.788 4.556 -0.000 0.000 0.259 58 H C -0.585 174.772 175.328 0.049 0.000 1.197 58 H CA -0.410 55.715 56.048 0.127 0.000 1.136 58 H CB 0.716 30.582 29.762 0.172 0.000 1.605 58 H HN 0.304 nan 8.280 nan 0.000 0.657 59 F N 0.511 120.431 119.950 -0.050 0.000 2.593 59 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 59 F C 0.866 176.614 175.800 -0.087 0.000 1.060 59 F CA -1.183 56.745 58.000 -0.121 0.000 0.940 59 F CB 1.554 40.429 39.000 -0.208 0.000 1.268 59 F HN -0.244 nan 8.300 nan 0.000 0.475 60 D N 1.181 121.636 120.400 0.091 0.000 2.363 60 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 60 D C 0.408 176.765 176.300 0.095 0.000 1.093 60 D CA 0.242 54.279 54.000 0.062 0.000 0.837 60 D CB 0.147 40.962 40.800 0.024 0.000 0.948 60 D HN 0.646 nan 8.370 nan 0.000 0.507 61 A N 1.535 124.429 122.820 0.123 0.000 1.855 61 A HA -0.258 4.061 4.320 -0.000 0.000 0.341 61 A C -0.258 177.437 177.584 0.184 0.000 0.728 61 A CA 0.546 52.665 52.037 0.136 0.000 1.537 61 A CB -1.291 17.741 19.000 0.054 0.000 0.612 61 A HN 0.354 nan 8.150 nan 0.000 0.202 62 Y N 4.081 124.447 120.300 0.109 0.000 2.367 62 Y HA 0.648 5.198 4.550 -0.000 0.000 0.342 62 Y C -0.022 175.915 175.900 0.062 0.000 0.979 62 Y CA -1.222 56.934 58.100 0.095 0.000 1.161 62 Y CB 0.572 39.127 38.460 0.158 0.000 1.155 62 Y HN 0.570 nan 8.280 nan 0.000 0.503 63 I N 4.831 125.206 120.570 -0.324 0.000 2.750 63 I HA 0.459 4.628 4.170 -0.000 0.000 0.308 63 I C -0.479 175.320 176.117 -0.529 0.000 1.016 63 I CA -0.975 60.104 61.300 -0.369 0.000 1.098 63 I CB 2.314 40.224 38.000 -0.150 0.000 1.279 63 I HN 0.479 nan 8.210 nan 0.000 0.454 64 T N 3.763 118.061 114.554 -0.426 0.000 3.009 64 T HA 0.314 4.663 4.350 -0.000 0.000 0.346 64 T C -0.698 173.882 174.700 -0.200 0.000 1.092 64 T CA -0.304 61.586 62.100 -0.351 0.000 1.080 64 T CB 1.243 69.891 68.868 -0.366 0.000 1.037 64 T HN 0.313 nan 8.240 nan 0.000 0.487 65 V N 3.675 123.497 119.914 -0.153 0.000 2.630 65 V HA 0.803 4.923 4.120 -0.000 0.000 0.305 65 V C -0.401 175.673 176.094 -0.033 0.000 1.046 65 V CA -0.798 61.469 62.300 -0.055 0.000 0.934 65 V CB 1.696 33.536 31.823 0.028 0.000 1.003 65 V HN 0.796 nan 8.190 nan 0.000 0.451 66 R N 3.588 124.088 120.500 -0.000 0.000 2.698 66 R HA 0.651 4.991 4.340 -0.000 0.000 0.275 66 R C -0.186 176.134 176.300 0.033 0.000 1.001 66 R CA 0.332 56.440 56.100 0.013 0.000 0.896 66 R CB 1.889 32.186 30.300 -0.005 0.000 1.218 66 R HN 1.562 nan 8.270 nan 0.000 0.462 67 G N 0.913 109.738 108.800 0.041 0.000 2.785 67 G HA2 0.223 4.183 3.960 -0.000 0.000 0.685 67 G HA3 0.223 4.183 3.960 -0.000 0.000 0.685 67 G C 0.299 175.226 174.900 0.045 0.000 1.480 67 G CA -0.306 44.817 45.100 0.039 0.000 0.915 67 G HN 1.453 nan 8.290 nan 0.000 0.576 68 G N -0.589 108.232 108.800 0.035 0.000 2.484 68 G HA2 0.531 4.491 3.960 -0.000 0.000 0.225 68 G HA3 0.531 4.491 3.960 -0.000 0.000 0.225 68 G C 0.969 175.888 174.900 0.032 0.000 1.250 68 G CA 0.873 45.991 45.100 0.030 0.000 0.926 68 G HN 2.760 nan 8.290 nan 0.000 0.581 69 G N -1.391 107.425 108.800 0.026 0.000 2.568 69 G HA2 0.634 4.594 3.960 -0.000 0.000 0.313 69 G HA3 0.634 4.594 3.960 -0.000 0.000 0.313 69 G C 0.544 175.462 174.900 0.029 0.000 1.227 69 G CA 0.605 45.716 45.100 0.018 0.000 0.979 69 G HN 0.875 nan 8.290 nan 0.000 0.486 70 K N 0.019 120.427 120.400 0.013 0.000 2.152 70 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 70 K C 2.549 179.120 176.600 -0.050 0.000 1.048 70 K CA 1.995 58.293 56.287 0.018 0.000 0.933 70 K CB -0.191 32.278 32.500 -0.051 0.000 0.721 70 K HN 0.379 nan 8.250 nan 0.000 0.447 71 S N -0.959 114.700 115.700 -0.068 0.000 2.355 71 S HA -0.051 4.418 4.470 -0.000 0.000 0.222 71 S C 2.033 176.599 174.600 -0.058 0.000 1.031 71 S CA 1.386 59.530 58.200 -0.092 0.000 0.993 71 S CB -0.655 62.499 63.200 -0.076 0.000 0.859 71 S HN 0.507 nan 8.310 nan 0.000 0.453 72 G N 0.638 109.425 108.800 -0.022 0.000 2.418 72 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 72 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 72 G C 1.416 176.323 174.900 0.012 0.000 1.158 72 G CA 0.788 45.884 45.100 -0.006 0.000 0.771 72 G HN 0.609 nan 8.290 nan 0.000 0.545 73 Q N 0.018 119.843 119.800 0.042 0.000 1.967 73 Q HA -0.115 4.225 4.340 -0.000 0.000 0.210 73 Q C 2.531 178.583 176.000 0.087 0.000 1.005 73 Q CA 1.597 57.462 55.803 0.103 0.000 0.862 73 Q CB -0.373 28.491 28.738 0.209 0.000 0.939 73 Q HN 0.503 nan 8.270 nan 0.000 0.417 74 I N 1.030 121.600 120.570 0.000 0.000 2.800 74 I HA -0.238 3.931 4.170 -0.000 0.000 0.266 74 I C 0.914 177.026 176.117 -0.008 0.000 1.249 74 I CA 0.704 61.964 61.300 -0.066 0.000 1.458 74 I CB -0.297 37.493 38.000 -0.349 0.000 1.093 74 I HN 0.189 nan 8.210 nan 0.000 0.466 75 D N 0.640 121.037 120.400 -0.005 0.000 2.355 75 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 75 D C 2.188 178.503 176.300 0.024 0.000 1.010 75 D CA 0.680 54.682 54.000 0.003 0.000 0.875 75 D CB 0.226 41.015 40.800 -0.018 0.000 0.966 75 D HN 0.231 nan 8.370 nan 0.000 0.512 76 A N 0.272 123.112 122.820 0.034 0.000 2.066 76 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 76 A C 2.117 179.727 177.584 0.044 0.000 1.157 76 A CA 0.526 52.584 52.037 0.034 0.000 0.670 76 A CB -0.409 18.614 19.000 0.038 0.000 0.804 76 A HN 0.167 nan 8.150 nan 0.000 0.453 77 I N -0.788 119.825 120.570 0.071 0.000 2.235 77 I HA -0.191 3.978 4.170 -0.000 0.000 0.241 77 I C 2.416 178.577 176.117 0.074 0.000 1.085 77 I CA 1.318 62.666 61.300 0.081 0.000 1.378 77 I CB -0.264 37.822 38.000 0.143 0.000 1.076 77 I HN 0.304 nan 8.210 nan 0.000 0.415 78 K N 0.911 121.363 120.400 0.087 0.000 2.207 78 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 78 K C 2.081 178.767 176.600 0.144 0.000 1.046 78 K CA 1.558 57.920 56.287 0.125 0.000 0.929 78 K CB -0.021 32.536 32.500 0.095 0.000 0.720 78 K HN 0.236 nan 8.250 nan 0.000 0.463 79 L N 0.094 121.369 121.223 0.086 0.000 2.051 79 L HA 0.002 4.342 4.340 -0.000 0.000 0.202 79 L C 2.254 179.147 176.870 0.038 0.000 1.097 79 L CA 2.098 56.982 54.840 0.073 0.000 0.762 79 L CB -1.808 40.273 42.059 0.035 0.000 0.913 79 L HN 0.370 nan 8.230 nan 0.000 0.447 80 G N 1.802 110.605 108.800 0.004 0.000 2.816 80 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.229 80 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.229 80 G C 1.572 176.463 174.900 -0.015 0.000 1.158 80 G CA 1.738 46.819 45.100 -0.032 0.000 0.761 80 G HN 0.429 nan 8.290 nan 0.000 0.636 81 I N 1.853 122.424 120.570 0.002 0.000 2.053 81 I HA -0.260 3.909 4.170 -0.000 0.000 0.236 81 I C 3.339 179.440 176.117 -0.026 0.000 1.038 81 I CA 1.793 63.078 61.300 -0.025 0.000 1.304 81 I CB -1.720 36.257 38.000 -0.039 0.000 1.023 81 I HN 0.310 nan 8.210 nan 0.000 0.395 82 A N 0.184 122.999 122.820 -0.008 0.000 2.076 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 82 A C 2.458 180.058 177.584 0.026 0.000 1.160 82 A CA 1.790 53.822 52.037 -0.008 0.000 0.653 82 A CB -0.762 18.272 19.000 0.057 0.000 0.801 82 A HN 0.477 nan 8.150 nan 0.000 0.455 83 R N -1.020 119.490 120.500 0.017 0.000 2.240 83 R HA 0.192 4.532 4.340 -0.000 0.000 0.203 83 R C 1.854 178.158 176.300 0.006 0.000 1.011 83 R CA 1.160 57.261 56.100 0.001 0.000 1.007 83 R CB -0.200 30.073 30.300 -0.044 0.000 0.911 83 R HN 0.408 nan 8.270 nan 0.000 0.468 84 A N 0.677 123.514 122.820 0.028 0.000 1.909 84 A HA 0.062 4.382 4.320 -0.000 0.000 0.209 84 A C 1.575 179.267 177.584 0.180 0.000 1.247 84 A CA 0.303 52.403 52.037 0.104 0.000 0.660 84 A CB -0.273 18.803 19.000 0.127 0.000 0.910 84 A HN 0.305 nan 8.150 nan 0.000 0.465 85 L N -0.721 120.574 121.223 0.119 0.000 2.784 85 L HA 0.092 4.432 4.340 -0.000 0.000 0.247 85 L C 1.384 178.332 176.870 0.130 0.000 1.162 85 L CA 1.050 55.975 54.840 0.143 0.000 0.881 85 L CB -1.183 40.855 42.059 -0.036 0.000 1.032 85 L HN 0.134 nan 8.230 nan 0.000 0.446 86 V N -1.395 118.591 119.914 0.120 0.000 3.570 86 V HA 0.050 4.170 4.120 -0.000 0.000 0.257 86 V C 2.283 178.415 176.094 0.065 0.000 1.272 86 V CA 0.943 63.303 62.300 0.101 0.000 1.079 86 V CB 0.781 32.656 31.823 0.087 0.000 0.829 86 V HN 0.611 nan 8.190 nan 0.000 0.454 87 Q N -0.037 119.822 119.800 0.097 0.000 2.049 87 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 87 Q C 0.510 176.520 176.000 0.017 0.000 0.971 87 Q CA 1.799 57.654 55.803 0.086 0.000 0.833 87 Q CB -0.080 28.762 28.738 0.173 0.000 0.896 87 Q HN 0.699 nan 8.270 nan 0.000 0.434 88 Y N 1.352 121.489 120.300 -0.272 0.000 2.903 88 Y HA 0.353 4.902 4.550 -0.000 0.000 0.387 88 Y C -0.653 175.060 175.900 -0.312 0.000 1.189 88 Y CA -0.321 57.483 58.100 -0.493 0.000 1.856 88 Y CB 0.143 37.715 38.460 -1.481 0.000 1.917 88 Y HN 0.107 nan 8.280 nan 0.000 0.448 89 N N 0.578 119.200 118.700 -0.130 0.000 6.828 89 N HA -0.062 4.678 4.740 -0.000 0.000 0.115 89 N C -2.690 172.792 175.510 -0.047 0.000 1.006 89 N CA -0.317 52.633 53.050 -0.168 0.000 1.167 89 N CB 0.801 38.984 38.487 -0.507 0.000 1.401 89 N HN 0.026 nan 8.380 nan 0.000 1.253 90 P HA -0.015 nan 4.420 nan 0.000 0.220 90 P C 0.616 177.975 177.300 0.097 0.000 1.152 90 P CA 0.905 64.028 63.100 0.038 0.000 0.812 90 P CB 0.448 32.152 31.700 0.007 0.000 0.792 91 D N -0.892 119.580 120.400 0.121 0.000 2.315 91 D HA -0.158 4.482 4.640 -0.000 0.000 0.211 91 D C 0.235 176.683 176.300 0.246 0.000 0.977 91 D CA 0.940 55.038 54.000 0.163 0.000 0.894 91 D CB -0.295 40.607 40.800 0.170 0.000 0.910 91 D HN 0.239 nan 8.370 nan 0.000 0.490 92 Y N 0.467 120.780 120.300 0.022 0.000 2.851 92 Y HA 0.138 4.688 4.550 -0.000 0.000 0.369 92 Y C 1.525 177.427 175.900 0.003 0.000 1.226 92 Y CA -0.002 58.105 58.100 0.012 0.000 1.949 92 Y CB -0.143 38.329 38.460 0.020 0.000 2.059 92 Y HN -0.207 nan 8.280 nan 0.000 0.420 93 R N -0.093 120.464 120.500 0.096 0.000 2.556 93 R HA 0.361 4.701 4.340 -0.000 0.000 0.276 93 R C 1.651 177.967 176.300 0.026 0.000 0.931 93 R CA 0.657 56.794 56.100 0.061 0.000 1.061 93 R CB 0.238 30.575 30.300 0.063 0.000 1.432 93 R HN 0.234 nan 8.270 nan 0.000 0.547 94 A N 1.272 124.095 122.820 0.004 0.000 2.263 94 A HA -0.052 4.268 4.320 -0.000 0.000 0.205 94 A C 0.726 178.287 177.584 -0.038 0.000 1.226 94 A CA 1.381 53.408 52.037 -0.017 0.000 0.810 94 A CB -0.243 18.737 19.000 -0.033 0.000 0.784 94 A HN 0.377 nan 8.150 nan 0.000 0.486 95 K N -4.080 116.298 120.400 -0.037 0.000 2.398 95 K HA 0.180 4.500 4.320 -0.000 0.000 0.176 95 K C 0.531 177.134 176.600 0.005 0.000 1.870 95 K CA 0.017 56.280 56.287 -0.039 0.000 1.038 95 K CB -0.686 31.733 32.500 -0.137 0.000 1.717 95 K HN 0.006 nan 8.250 nan 0.000 0.546 96 L N 1.326 122.557 121.223 0.013 0.000 2.179 96 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 96 L C 2.096 179.051 176.870 0.143 0.000 1.096 96 L CA 1.766 56.651 54.840 0.074 0.000 0.779 96 L CB -0.216 41.879 42.059 0.061 0.000 0.922 96 L HN 0.283 nan 8.230 nan 0.000 0.443 97 K N -0.469 119.986 120.400 0.091 0.000 2.099 97 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 97 K C -0.569 176.077 176.600 0.077 0.000 1.047 97 K CA 0.572 56.906 56.287 0.078 0.000 0.963 97 K CB -1.148 31.382 32.500 0.050 0.000 0.759 97 K HN 0.050 nan 8.250 nan 0.000 0.451 98 P HA -0.187 nan 4.420 nan 0.000 0.217 98 P C -0.254 177.088 177.300 0.071 0.000 1.162 98 P CA 1.118 64.253 63.100 0.059 0.000 0.901 98 P CB 0.097 31.829 31.700 0.054 0.000 0.793 99 L N -1.596 119.711 121.223 0.140 0.000 2.343 99 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 99 L C 1.644 178.554 176.870 0.067 0.000 1.056 99 L CA -0.037 54.852 54.840 0.082 0.000 0.804 99 L CB -0.025 42.123 42.059 0.148 0.000 1.203 99 L HN 0.021 nan 8.230 nan 0.000 0.440 100 G N 1.172 109.916 108.800 -0.095 0.000 3.337 100 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.226 100 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.226 100 G C 0.956 175.814 174.900 -0.069 0.000 1.295 100 G CA -0.170 44.889 45.100 -0.068 0.000 1.427 100 G HN 0.551 nan 8.290 nan 0.000 0.535 101 F N -0.470 119.477 119.950 -0.005 0.000 2.529 101 F HA 0.026 4.552 4.527 -0.000 0.000 0.297 101 F C 2.185 177.983 175.800 -0.003 0.000 1.114 101 F CA 0.682 58.679 58.000 -0.005 0.000 1.467 101 F CB 0.100 39.097 39.000 -0.005 0.000 1.096 101 F HN 0.260 nan 8.300 nan 0.000 0.586 102 L N -1.327 119.987 121.223 0.151 0.000 2.362 102 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 102 L C 0.891 177.789 176.870 0.047 0.000 1.060 102 L CA 0.218 55.113 54.840 0.092 0.000 0.827 102 L CB -0.339 41.767 42.059 0.078 0.000 1.027 102 L HN -0.181 nan 8.230 nan 0.000 0.474 103 T N 0.736 115.306 114.554 0.026 0.000 2.905 103 T HA -0.083 4.267 4.350 -0.000 0.000 0.299 103 T C 1.096 175.796 174.700 -0.001 0.000 1.024 103 T CA 0.150 62.253 62.100 0.005 0.000 1.151 103 T CB 1.223 70.084 68.868 -0.011 0.000 0.987 103 T HN 0.201 nan 8.240 nan 0.000 0.535 104 R N 2.300 122.800 120.500 -0.000 0.000 2.127 104 R HA -0.162 4.178 4.340 -0.000 0.000 0.228 104 R C 0.331 176.625 176.300 -0.011 0.000 1.125 104 R CA 2.253 58.351 56.100 -0.002 0.000 0.904 104 R CB -0.156 30.143 30.300 -0.001 0.000 0.831 104 R HN 0.937 nan 8.270 nan 0.000 0.431 105 D N -3.618 116.774 120.400 -0.013 0.000 2.701 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.144 105 D C -0.707 175.585 176.300 -0.013 0.000 0.978 105 D CA 0.585 54.573 54.000 -0.019 0.000 0.869 105 D CB -1.057 39.728 40.800 -0.025 0.000 0.800 105 D HN 0.459 nan 8.370 nan 0.000 0.425 106 A N 1.834 124.648 122.820 -0.010 0.000 2.236 106 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 106 A C 0.940 178.520 177.584 -0.007 0.000 1.287 106 A CA 0.117 52.150 52.037 -0.007 0.000 0.909 106 A CB -0.170 18.827 19.000 -0.004 0.000 0.839 106 A HN 0.383 nan 8.150 nan 0.000 0.486 107 R N -0.077 120.417 120.500 -0.011 0.000 2.449 107 R HA 0.345 4.685 4.340 -0.000 0.000 0.296 107 R C 0.030 176.325 176.300 -0.007 0.000 1.047 107 R CA 0.421 56.515 56.100 -0.010 0.000 1.018 107 R CB 0.473 30.764 30.300 -0.015 0.000 0.962 107 R HN 0.339 nan 8.270 nan 0.000 0.428 108 V N -0.730 119.181 119.914 -0.005 0.000 3.182 108 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 108 V C -0.140 175.953 176.094 -0.001 0.000 1.240 108 V CA -1.247 61.052 62.300 -0.002 0.000 1.063 108 V CB 1.833 33.656 31.823 -0.000 0.000 1.076 108 V HN 0.398 nan 8.190 nan 0.000 0.446 109 V N 1.410 121.325 119.914 0.001 0.000 2.599 109 V HA 0.169 4.289 4.120 -0.000 0.000 0.300 109 V C 0.621 176.718 176.094 0.005 0.000 1.034 109 V CA 0.348 62.649 62.300 0.003 0.000 1.115 109 V CB 0.160 31.986 31.823 0.004 0.000 0.934 109 V HN 1.016 nan 8.190 nan 0.000 0.485 110 E N 4.297 124.501 120.200 0.007 0.000 2.338 110 E HA 0.195 4.544 4.350 -0.000 0.000 0.272 110 E C 0.592 177.200 176.600 0.014 0.000 1.029 110 E CA -0.645 55.761 56.400 0.010 0.000 0.872 110 E CB 0.615 30.321 29.700 0.010 0.000 1.015 110 E HN 0.638 nan 8.360 nan 0.000 0.417 111 R N 3.822 124.330 120.500 0.015 0.000 2.697 111 R HA -0.046 4.294 4.340 -0.000 0.000 0.265 111 R C -0.196 176.120 176.300 0.027 0.000 1.009 111 R CA 0.019 56.129 56.100 0.017 0.000 1.099 111 R CB 0.607 30.916 30.300 0.015 0.000 0.965 111 R HN 0.307 nan 8.270 nan 0.000 0.428 112 K N 3.758 124.177 120.400 0.030 0.000 2.297 112 K HA 0.096 4.416 4.320 -0.000 0.000 0.286 112 K C -1.034 175.605 176.600 0.064 0.000 1.053 112 K CA -0.161 56.153 56.287 0.045 0.000 0.940 112 K CB 0.770 33.297 32.500 0.044 0.000 1.019 112 K HN 0.440 nan 8.250 nan 0.000 0.475 113 K N 3.865 124.317 120.400 0.085 0.000 2.130 113 K HA 0.176 4.495 4.320 -0.000 0.000 0.268 113 K C -0.472 176.254 176.600 0.211 0.000 0.983 113 K CA -0.564 55.819 56.287 0.160 0.000 0.893 113 K CB 0.647 33.228 32.500 0.135 0.000 1.066 113 K HN 0.456 nan 8.250 nan 0.000 0.450 114 Y N -0.313 119.975 120.300 -0.020 0.000 2.480 114 Y HA 0.345 4.895 4.550 -0.000 0.000 0.338 114 Y C 1.234 177.107 175.900 -0.045 0.000 1.220 114 Y CA -0.039 58.044 58.100 -0.027 0.000 1.430 114 Y CB 0.592 39.039 38.460 -0.021 0.000 1.311 114 Y HN 0.740 nan 8.280 nan 0.000 0.575 115 G N 2.545 111.277 108.800 -0.112 0.000 2.490 115 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.214 115 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.214 115 G C 0.088 174.866 174.900 -0.203 0.000 1.151 115 G CA 0.103 45.066 45.100 -0.228 0.000 0.684 115 G HN 0.650 nan 8.290 nan 0.000 0.518 116 K N -0.251 120.060 120.400 -0.148 0.000 2.177 116 K HA 0.638 4.958 4.320 -0.000 0.000 0.238 116 K C 0.837 177.358 176.600 -0.131 0.000 1.015 116 K CA -0.744 55.444 56.287 -0.165 0.000 0.922 116 K CB 0.748 33.198 32.500 -0.083 0.000 1.127 116 K HN 0.226 nan 8.250 nan 0.000 0.469 117 H N 0.744 119.815 119.070 0.001 0.000 2.465 117 H HA 0.103 4.659 4.556 -0.000 0.000 0.289 117 H C -0.002 175.333 175.328 0.011 0.000 1.022 117 H CA 1.001 57.054 56.048 0.008 0.000 1.340 117 H CB 0.568 30.333 29.762 0.005 0.000 1.437 117 H HN 0.339 nan 8.280 nan 0.000 0.539 118 K N -0.348 120.134 120.400 0.136 0.000 3.394 118 K HA 0.393 4.713 4.320 -0.000 0.000 0.175 118 K C 0.211 176.841 176.600 0.051 0.000 1.047 118 K CA 0.410 56.745 56.287 0.081 0.000 0.814 118 K CB 1.607 34.148 32.500 0.067 0.000 0.803 118 K HN 0.125 nan 8.250 nan 0.000 0.522 119 A N 0.495 123.341 122.820 0.045 0.000 3.768 119 A HA -0.321 3.999 4.320 -0.000 0.000 0.270 119 A C 1.443 179.039 177.584 0.020 0.000 1.019 119 A CA 2.125 54.181 52.037 0.032 0.000 1.058 119 A CB -0.718 18.300 19.000 0.029 0.000 1.085 119 A HN 0.487 nan 8.150 nan 0.000 0.857 120 R N -2.675 117.837 120.500 0.020 0.000 4.109 120 R HA 0.130 4.469 4.340 -0.000 0.000 0.101 120 R C 0.651 176.958 176.300 0.012 0.000 0.690 120 R CA 0.204 56.310 56.100 0.010 0.000 1.473 120 R CB -0.289 30.019 30.300 0.012 0.000 1.608 120 R HN 0.439 nan 8.270 nan 0.000 0.431 121 R N 2.965 123.486 120.500 0.034 0.000 2.483 121 R HA 0.175 4.514 4.340 -0.000 0.000 0.329 121 R C -0.837 175.493 176.300 0.051 0.000 0.961 121 R CA 0.349 56.481 56.100 0.054 0.000 1.041 121 R CB -0.055 30.297 30.300 0.087 0.000 0.930 121 R HN 0.205 nan 8.270 nan 0.000 0.413 122 A N 7.733 130.561 122.820 0.014 0.000 2.304 122 A HA 0.524 4.844 4.320 -0.000 0.000 0.301 122 A C -1.945 175.634 177.584 -0.009 0.000 1.132 122 A CA -1.439 50.571 52.037 -0.044 0.000 0.819 122 A CB 0.408 19.368 19.000 -0.068 0.000 1.094 122 A HN 0.627 nan 8.150 nan 0.000 0.492 123 P HA 0.008 nan 4.420 nan 0.000 0.272 123 P C -0.627 176.709 177.300 0.060 0.000 1.254 123 P CA -0.174 62.922 63.100 -0.006 0.000 0.795 123 P CB 0.437 32.048 31.700 -0.149 0.000 1.022 124 Q N -0.156 119.708 119.800 0.106 0.000 2.261 124 Q HA 0.155 4.495 4.340 -0.000 0.000 0.252 124 Q C -0.636 175.453 176.000 0.149 0.000 0.915 124 Q CA -0.589 55.281 55.803 0.111 0.000 0.915 124 Q CB 0.335 29.132 28.738 0.098 0.000 1.204 124 Q HN 0.458 nan 8.270 nan 0.000 0.421 125 Y N 2.728 123.031 120.300 0.004 0.000 2.511 125 Y HA -0.066 4.484 4.550 -0.000 0.000 0.332 125 Y C 0.320 176.220 175.900 -0.001 0.000 1.177 125 Y CA 0.084 58.182 58.100 -0.003 0.000 1.422 125 Y CB 0.911 39.367 38.460 -0.005 0.000 1.271 125 Y HN 0.765 nan 8.280 nan 0.000 0.550 126 S N 4.061 119.934 115.700 0.289 0.000 2.877 126 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 126 S C 1.059 175.567 174.600 -0.153 0.000 0.999 126 S CA 0.300 58.511 58.200 0.018 0.000 0.866 126 S CB 0.180 63.417 63.200 0.062 0.000 0.819 126 S HN 0.854 nan 8.310 nan 0.000 0.607 127 K N 0.608 120.962 120.400 -0.077 0.000 11.093 127 K HA -0.281 4.039 4.320 -0.000 0.000 0.522 127 K C 0.520 177.078 176.600 -0.070 0.000 0.412 127 K CA 1.619 57.837 56.287 -0.114 0.000 1.899 127 K CB -1.567 30.702 32.500 -0.384 0.000 0.786 127 K HN 0.371 nan 8.250 nan 0.000 1.241 128 R N 0.000 120.439 120.500 -0.102 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 128 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535