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 2pc1_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXQIR LAFPNEIDQI XLLIEEARAE IAKTGSDQWQ KEDGYPNRND DATA SEQUENCE IIDDILNGYA WVGIEDGXLA TYAAVIDGHE EVYDAIYEGK WLHDNHRYLT DATA SEQUENCE FHRIAISNQF RGRGLAQTFL QGLIEGHKGP DFRCDTHEKN VTXQHILNKL DATA SEQUENCE GYQYCGKVPL DGVRLAYQKI KEK 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.549 175.510 0.065 0.000 1.280 -5 N CA 0.000 53.068 53.050 0.030 0.000 0.885 -5 N CB 0.000 38.519 38.487 0.053 0.000 1.341 -4 L N 0.480 121.738 121.223 0.058 0.000 2.331 -4 L HA 0.753 5.092 4.340 -0.000 0.000 0.275 -4 L C -0.764 176.100 176.870 -0.009 0.000 1.022 -4 L CA -1.208 53.690 54.840 0.096 0.000 0.812 -4 L CB 1.503 43.634 42.059 0.119 0.000 1.257 -4 L HN 0.518 nan 8.230 nan 0.000 0.435 -3 Y N 1.630 122.020 120.300 0.150 0.000 2.393 -3 Y HA 0.522 5.072 4.550 -0.001 0.000 0.341 -3 Y C -0.695 175.342 175.900 0.228 0.000 0.988 -3 Y CA -0.334 57.860 58.100 0.156 0.000 1.078 -3 Y CB 2.128 40.647 38.460 0.098 0.000 1.203 -3 Y HN 0.329 nan 8.280 nan 0.000 0.453 -2 F N 3.892 123.955 119.950 0.188 0.000 2.617 -2 F HA 0.305 4.831 4.527 -0.001 0.000 0.325 -2 F C -0.487 175.382 175.800 0.114 0.000 1.179 -2 F CA -1.070 57.003 58.000 0.120 0.000 0.965 -2 F CB 1.207 40.249 39.000 0.070 0.000 1.232 -2 F HN 0.545 nan 8.300 nan 0.000 0.461 -1 Q N 3.525 123.055 119.800 -0.450 0.000 2.434 -1 Q HA -0.159 4.181 4.340 -0.000 0.000 0.299 -1 Q C 0.434 176.393 176.000 -0.068 0.000 1.286 -1 Q CA 1.536 57.141 55.803 -0.331 0.000 0.872 -1 Q CB -1.665 26.796 28.738 -0.462 0.000 1.193 -1 Q HN 1.529 nan 8.270 nan 0.000 0.466 3 I N 4.750 125.289 120.570 -0.051 0.000 2.439 3 I HA 0.628 4.798 4.170 -0.000 0.000 0.285 3 I C -0.481 175.805 176.117 0.282 0.000 1.021 3 I CA -0.495 60.927 61.300 0.204 0.000 1.091 3 I CB 1.573 39.722 38.000 0.249 0.000 1.242 3 I HN 0.656 nan 8.210 nan 0.000 0.439 4 R N 4.917 125.601 120.500 0.306 0.000 2.733 4 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 4 R C -1.727 174.318 176.300 -0.424 0.000 1.029 4 R CA -1.123 54.962 56.100 -0.025 0.000 0.888 4 R CB 1.169 31.392 30.300 -0.130 0.000 1.251 4 R HN 0.325 nan 8.270 nan 0.000 0.464 5 L N 1.742 122.385 121.223 -0.967 0.000 2.485 5 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 5 L C 0.763 177.246 176.870 -0.645 0.000 1.207 5 L CA -0.189 54.067 54.840 -0.972 0.000 0.855 5 L CB 0.715 42.221 42.059 -0.921 0.000 1.114 5 L HN 0.845 nan 8.230 nan 0.000 0.485 6 A N 3.708 126.284 122.820 -0.407 0.000 2.445 6 A HA 0.394 4.714 4.320 -0.000 0.000 0.242 6 A C -0.489 176.875 177.584 -0.367 0.000 1.075 6 A CA -0.101 51.796 52.037 -0.233 0.000 0.777 6 A CB -0.005 19.000 19.000 0.009 0.000 1.013 6 A HN 0.453 nan 8.150 nan 0.000 0.493 7 F N 1.619 121.545 119.950 -0.041 0.000 2.377 7 F HA 0.417 4.944 4.527 0.000 0.000 0.328 7 F C -1.315 174.470 175.800 -0.024 0.000 1.094 7 F CA -1.704 56.273 58.000 -0.039 0.000 1.093 7 F CB 0.806 39.785 39.000 -0.035 0.000 1.214 7 F HN 0.388 nan 8.300 nan 0.000 0.518 8 P HA -0.187 nan 4.420 nan 0.000 0.218 8 P C 0.864 178.207 177.300 0.073 0.000 1.148 8 P CA 1.426 64.578 63.100 0.087 0.000 0.822 8 P CB -0.020 31.718 31.700 0.063 0.000 0.784 9 N N -0.292 118.460 118.700 0.086 0.000 2.515 9 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 9 N C 0.845 176.384 175.510 0.048 0.000 1.182 9 N CA 0.674 53.749 53.050 0.042 0.000 0.879 9 N CB -0.951 37.540 38.487 0.008 0.000 0.984 9 N HN 0.229 nan 8.380 nan 0.000 0.453 10 E N -0.413 119.834 120.200 0.080 0.000 2.479 10 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 10 E C 1.085 177.699 176.600 0.023 0.000 1.049 10 E CA -0.333 56.105 56.400 0.064 0.000 0.870 10 E CB 0.016 29.779 29.700 0.105 0.000 0.944 10 E HN 0.242 nan 8.360 nan 0.000 0.492 11 I N 2.018 122.593 120.570 0.008 0.000 2.194 11 I HA -0.296 3.873 4.170 -0.000 0.000 0.246 11 I C 1.411 177.500 176.117 -0.047 0.000 1.093 11 I CA 1.789 63.071 61.300 -0.030 0.000 1.355 11 I CB 0.013 37.996 38.000 -0.027 0.000 1.046 11 I HN -0.026 nan 8.210 nan 0.000 0.413 12 D N -0.138 120.246 120.400 -0.027 0.000 2.144 12 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 12 D C 2.220 178.504 176.300 -0.027 0.000 0.978 12 D CA 1.139 55.121 54.000 -0.029 0.000 0.833 12 D CB -0.278 40.512 40.800 -0.016 0.000 0.961 12 D HN 0.530 nan 8.370 nan 0.000 0.470 13 Q N 0.182 119.974 119.800 -0.013 0.000 2.084 13 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 13 Q C 1.190 177.176 176.000 -0.023 0.000 0.978 13 Q CA 0.554 56.356 55.803 -0.003 0.000 0.844 13 Q CB 0.151 28.900 28.738 0.018 0.000 0.898 13 Q HN 0.315 nan 8.270 nan 0.000 0.426 17 L N 1.342 122.569 121.223 0.006 0.000 2.027 17 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 17 L C 2.196 179.105 176.870 0.064 0.000 1.074 17 L CA 2.040 56.904 54.840 0.041 0.000 0.745 17 L CB -0.376 41.708 42.059 0.042 0.000 0.898 17 L HN 0.222 nan 8.230 nan 0.000 0.433 18 I N -0.409 120.165 120.570 0.008 0.000 2.226 18 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 18 I C 2.377 178.556 176.117 0.103 0.000 1.100 18 I CA 1.066 62.389 61.300 0.038 0.000 1.374 18 I CB -0.413 37.477 38.000 -0.184 0.000 1.057 18 I HN 0.333 nan 8.210 nan 0.000 0.413 19 E N 0.792 121.014 120.200 0.038 0.000 2.106 19 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 19 E C 1.993 178.640 176.600 0.079 0.000 0.984 19 E CA 1.064 57.496 56.400 0.054 0.000 0.806 19 E CB -0.192 29.518 29.700 0.017 0.000 0.750 19 E HN 0.569 nan 8.360 nan 0.000 0.458 20 E N 0.910 121.153 120.200 0.071 0.000 2.051 20 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 20 E C 2.062 178.712 176.600 0.083 0.000 0.991 20 E CA 1.162 57.601 56.400 0.065 0.000 0.799 20 E CB -0.126 29.608 29.700 0.057 0.000 0.748 20 E HN 0.205 nan 8.360 nan 0.000 0.449 21 A N 1.450 124.349 122.820 0.132 0.000 1.902 21 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 21 A C 2.103 179.755 177.584 0.113 0.000 1.181 21 A CA 1.470 53.584 52.037 0.128 0.000 0.623 21 A CB -0.462 18.677 19.000 0.232 0.000 0.818 21 A HN 0.079 nan 8.150 nan 0.000 0.443 22 R N -0.392 120.262 120.500 0.256 0.000 2.091 22 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 22 R C 2.265 178.627 176.300 0.103 0.000 1.136 22 R CA 1.470 57.727 56.100 0.261 0.000 0.959 22 R CB -0.372 30.104 30.300 0.293 0.000 0.856 22 R HN 0.458 nan 8.270 nan 0.000 0.437 23 A N 0.532 123.397 122.820 0.075 0.000 1.930 23 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 23 A C 1.937 179.527 177.584 0.011 0.000 1.175 23 A CA 1.611 53.671 52.037 0.038 0.000 0.627 23 A CB -0.404 18.616 19.000 0.033 0.000 0.815 23 A HN 0.489 nan 8.150 nan 0.000 0.443 24 E N 0.484 120.686 120.200 0.003 0.000 2.047 24 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 24 E C 1.677 178.244 176.600 -0.055 0.000 0.987 24 E CA 1.491 57.877 56.400 -0.023 0.000 0.799 24 E CB -0.437 29.251 29.700 -0.021 0.000 0.752 24 E HN 0.610 nan 8.360 nan 0.000 0.449 25 I N 0.701 121.218 120.570 -0.088 0.000 2.264 25 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 25 I C 2.399 178.459 176.117 -0.094 0.000 1.111 25 I CA 1.162 62.379 61.300 -0.139 0.000 1.382 25 I CB -0.453 37.408 38.000 -0.232 0.000 1.060 25 I HN 0.239 nan 8.210 nan 0.000 0.418 26 A N 0.715 123.509 122.820 -0.045 0.000 1.972 26 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 26 A C 2.253 179.820 177.584 -0.030 0.000 1.169 26 A CA 1.500 53.522 52.037 -0.026 0.000 0.635 26 A CB -0.441 18.561 19.000 0.005 0.000 0.810 26 A HN 0.350 nan 8.150 nan 0.000 0.446 27 K N -0.360 120.023 120.400 -0.029 0.000 2.280 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 27 K C 1.843 178.422 176.600 -0.034 0.000 1.047 27 K CA 1.591 57.862 56.287 -0.026 0.000 0.942 27 K CB -0.300 32.186 32.500 -0.023 0.000 0.739 27 K HN 0.744 nan 8.250 nan 0.000 0.457 28 T N -3.243 111.280 114.554 -0.051 0.000 3.100 28 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 28 T C 1.447 176.117 174.700 -0.049 0.000 1.118 28 T CA 0.554 62.621 62.100 -0.055 0.000 1.058 28 T CB 0.298 69.119 68.868 -0.078 0.000 0.953 28 T HN 0.333 nan 8.240 nan 0.000 0.515 29 G N 0.867 109.639 108.800 -0.046 0.000 2.179 29 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 29 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 29 G C 0.251 175.120 174.900 -0.051 0.000 0.977 29 G CA 0.340 45.421 45.100 -0.032 0.000 0.641 29 G HN 0.948 nan 8.290 nan 0.000 0.533 30 S N 0.587 116.213 115.700 -0.124 0.000 2.576 30 S HA 0.421 4.891 4.470 -0.000 0.000 0.276 30 S C 1.377 175.872 174.600 -0.175 0.000 1.339 30 S CA 0.665 58.704 58.200 -0.269 0.000 1.039 30 S CB 0.751 63.648 63.200 -0.504 0.000 0.902 30 S HN 0.529 nan 8.310 nan 0.000 0.516 31 D N 2.164 122.489 120.400 -0.125 0.000 2.339 31 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 31 D C 0.566 176.901 176.300 0.058 0.000 1.050 31 D CA -0.019 53.994 54.000 0.022 0.000 0.856 31 D CB -0.391 40.476 40.800 0.112 0.000 0.922 31 D HN 0.623 nan 8.370 nan 0.000 0.518 32 Q N 0.187 119.934 119.800 -0.089 0.000 2.247 32 Q HA -0.024 4.316 4.340 -0.000 0.000 0.288 32 Q C -0.384 175.734 176.000 0.197 0.000 1.079 32 Q CA 0.030 55.865 55.803 0.053 0.000 0.932 32 Q CB 0.111 28.734 28.738 -0.191 0.000 1.133 32 Q HN 0.263 nan 8.270 nan 0.000 0.377 33 W N 1.959 123.351 121.300 0.153 0.000 2.869 33 W HA -0.235 4.424 4.660 -0.001 0.000 0.285 33 W C 0.147 176.719 176.519 0.089 0.000 1.098 33 W CA 0.509 57.939 57.345 0.143 0.000 0.571 33 W CB -1.810 27.693 29.460 0.071 0.000 2.131 33 W HN 0.708 nan 8.180 nan 0.000 1.367 34 Q N -0.358 119.605 119.800 0.272 0.000 2.198 34 Q HA 0.127 4.467 4.340 -0.000 0.000 0.209 34 Q C 1.105 177.186 176.000 0.136 0.000 0.848 34 Q CA 0.410 56.311 55.803 0.164 0.000 0.974 34 Q CB 0.462 29.264 28.738 0.106 0.000 1.115 34 Q HN 0.002 nan 8.270 nan 0.000 0.494 35 K N 0.620 121.116 120.400 0.159 0.000 2.090 35 K HA 0.272 4.592 4.320 -0.000 0.000 0.250 35 K C 1.439 178.097 176.600 0.096 0.000 1.004 35 K CA 0.224 56.584 56.287 0.121 0.000 0.919 35 K CB 0.349 32.927 32.500 0.130 0.000 1.045 35 K HN 0.100 nan 8.250 nan 0.000 0.471 36 E N 1.237 121.481 120.200 0.073 0.000 2.160 36 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 36 E C 1.074 177.708 176.600 0.055 0.000 0.991 36 E CA 1.964 58.398 56.400 0.056 0.000 0.810 36 E CB -0.865 28.861 29.700 0.044 0.000 0.742 36 E HN 0.687 nan 8.360 nan 0.000 0.466 37 D N -1.406 119.034 120.400 0.067 0.000 2.350 37 D HA 0.116 4.756 4.640 -0.000 0.000 0.216 37 D C 1.625 177.968 176.300 0.072 0.000 0.968 37 D CA 1.212 55.252 54.000 0.067 0.000 0.894 37 D CB -0.597 40.248 40.800 0.075 0.000 0.909 37 D HN 0.945 nan 8.370 nan 0.000 0.520 38 G N -0.398 108.447 108.800 0.075 0.000 2.162 38 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 38 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 38 G C 0.037 174.941 174.900 0.006 0.000 0.976 38 G CA 0.264 45.387 45.100 0.038 0.000 0.655 38 G HN 0.602 nan 8.290 nan 0.000 0.533 39 Y N 2.594 122.859 120.300 -0.059 0.000 2.717 39 Y HA 0.435 4.985 4.550 -0.001 0.000 0.330 39 Y C -1.858 173.860 175.900 -0.304 0.000 1.217 39 Y CA -1.184 56.834 58.100 -0.138 0.000 1.506 39 Y CB 0.842 39.260 38.460 -0.071 0.000 1.268 39 Y HN 0.139 nan 8.280 nan 0.000 0.561 40 P HA 0.155 nan 4.420 nan 0.000 0.282 40 P C -1.474 175.484 177.300 -0.570 0.000 1.262 40 P CA -0.271 62.086 63.100 -1.239 0.000 0.773 40 P CB 0.789 31.643 31.700 -1.411 0.000 0.879 41 N N 1.969 120.482 118.700 -0.312 0.000 2.671 41 N HA 0.324 5.064 4.740 -0.000 0.000 0.303 41 N C 1.103 176.515 175.510 -0.164 0.000 1.277 41 N CA -0.957 51.981 53.050 -0.186 0.000 0.933 41 N CB 0.642 39.076 38.487 -0.088 0.000 1.190 41 N HN 0.120 nan 8.380 nan 0.000 0.600 42 R N -0.633 119.797 120.500 -0.116 0.000 2.105 42 R HA -0.064 4.276 4.340 -0.000 0.000 0.239 42 R C 0.703 176.957 176.300 -0.077 0.000 1.135 42 R CA 1.419 57.458 56.100 -0.102 0.000 0.967 42 R CB -0.336 29.921 30.300 -0.072 0.000 0.861 42 R HN 0.548 nan 8.270 nan 0.000 0.442 43 N N 1.036 119.704 118.700 -0.053 0.000 2.166 43 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 43 N C 1.138 176.635 175.510 -0.022 0.000 1.019 43 N CA 1.368 54.400 53.050 -0.030 0.000 0.856 43 N CB -0.387 38.092 38.487 -0.014 0.000 0.993 43 N HN 0.311 nan 8.380 nan 0.000 0.426 44 D N 0.842 121.221 120.400 -0.033 0.000 2.123 44 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 44 D C 1.893 178.186 176.300 -0.012 0.000 0.992 44 D CA 0.691 54.685 54.000 -0.010 0.000 0.833 44 D CB -0.004 40.762 40.800 -0.057 0.000 0.954 44 D HN 0.176 nan 8.370 nan 0.000 0.455 45 I N 0.876 121.398 120.570 -0.079 0.000 2.286 45 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 45 I C 2.480 178.591 176.117 -0.009 0.000 1.104 45 I CA 0.409 61.669 61.300 -0.067 0.000 1.397 45 I CB -0.906 36.962 38.000 -0.220 0.000 1.072 45 I HN -0.013 nan 8.210 nan 0.000 0.417 46 I N 1.646 122.198 120.570 -0.029 0.000 2.286 46 I HA -0.255 3.914 4.170 -0.000 0.000 0.248 46 I C 1.960 178.068 176.117 -0.015 0.000 1.115 46 I CA 1.661 62.950 61.300 -0.018 0.000 1.392 46 I CB -0.623 37.363 38.000 -0.024 0.000 1.065 46 I HN 0.108 nan 8.210 nan 0.000 0.418 47 D N 0.819 121.214 120.400 -0.008 0.000 2.123 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 47 D C 1.804 178.078 176.300 -0.044 0.000 0.992 47 D CA 1.421 55.408 54.000 -0.020 0.000 0.833 47 D CB -0.341 40.465 40.800 0.011 0.000 0.954 47 D HN 0.383 nan 8.370 nan 0.000 0.455 48 D N 0.133 120.567 120.400 0.056 0.000 2.123 48 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 48 D C 2.270 178.580 176.300 0.017 0.000 0.992 48 D CA 0.467 54.544 54.000 0.129 0.000 0.833 48 D CB -0.203 40.795 40.800 0.331 0.000 0.954 48 D HN 0.297 nan 8.370 nan 0.000 0.455 49 I N 0.328 120.909 120.570 0.017 0.000 2.252 49 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 49 I C 2.387 178.449 176.117 -0.091 0.000 1.102 49 I CA 0.544 61.827 61.300 -0.029 0.000 1.385 49 I CB -0.137 37.861 38.000 -0.004 0.000 1.064 49 I HN -0.031 nan 8.210 nan 0.000 0.414 50 L N 0.597 121.763 121.223 -0.096 0.000 2.042 50 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 50 L C 1.949 178.708 176.870 -0.185 0.000 1.076 50 L CA 1.287 56.060 54.840 -0.113 0.000 0.749 50 L CB -0.683 41.322 42.059 -0.090 0.000 0.893 50 L HN 0.344 nan 8.230 nan 0.000 0.432 51 N N 0.059 118.562 118.700 -0.327 0.000 2.515 51 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 51 N C 1.346 176.556 175.510 -0.500 0.000 1.109 51 N CA 1.045 53.747 53.050 -0.580 0.000 0.903 51 N CB 0.404 38.138 38.487 -1.254 0.000 0.969 51 N HN 0.433 nan 8.380 nan 0.000 0.450 52 G N 0.276 108.915 108.800 -0.269 0.000 2.147 52 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 52 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 52 G C 0.321 175.291 174.900 0.118 0.000 1.005 52 G CA 0.201 45.243 45.100 -0.097 0.000 0.713 52 G HN 0.318 nan 8.290 nan 0.000 0.515 53 Y N -0.236 120.100 120.300 0.060 0.000 2.503 53 Y HA 0.564 5.114 4.550 0.000 0.000 0.278 53 Y C 2.109 178.100 175.900 0.152 0.000 1.111 53 Y CA -0.328 57.861 58.100 0.149 0.000 1.270 53 Y CB -0.347 38.202 38.460 0.148 0.000 1.063 53 Y HN 0.601 nan 8.280 nan 0.000 0.548 54 A N 0.028 122.949 122.820 0.169 0.000 2.347 54 A HA 0.376 4.696 4.320 -0.000 0.000 0.287 54 A C -1.137 176.377 177.584 -0.116 0.000 1.199 54 A CA -0.245 51.834 52.037 0.070 0.000 0.851 54 A CB -0.535 18.591 19.000 0.210 0.000 1.118 54 A HN 0.345 nan 8.150 nan 0.000 0.525 55 W N 1.573 122.755 121.300 -0.197 0.000 2.689 55 W HA 0.550 5.211 4.660 0.001 0.000 0.340 55 W C -0.148 176.366 176.519 -0.009 0.000 1.060 55 W CA -0.456 56.851 57.345 -0.064 0.000 1.218 55 W CB 2.099 31.538 29.460 -0.036 0.000 1.410 55 W HN 0.720 nan 8.180 nan 0.000 0.528 56 V N 0.259 120.342 119.914 0.281 0.000 3.001 56 V HA 1.036 5.156 4.120 -0.000 0.000 0.314 56 V C -0.315 175.794 176.094 0.025 0.000 1.099 56 V CA -1.243 61.108 62.300 0.085 0.000 0.989 56 V CB 1.408 33.265 31.823 0.057 0.000 1.040 56 V HN 0.724 nan 8.190 nan 0.000 0.434 57 G N 2.633 111.198 108.800 -0.391 0.000 2.470 57 G HA2 0.690 4.649 3.960 -0.000 0.000 0.320 57 G HA3 0.690 4.649 3.960 -0.000 0.000 0.320 57 G C -1.042 173.716 174.900 -0.236 0.000 1.245 57 G CA -0.621 44.304 45.100 -0.292 0.000 0.935 57 G HN 0.592 nan 8.290 nan 0.000 0.476 58 I N 1.457 121.946 120.570 -0.136 0.000 2.362 58 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 58 I C -0.472 175.566 176.117 -0.131 0.000 0.994 58 I CA -1.217 60.011 61.300 -0.120 0.000 1.158 58 I CB 1.496 39.471 38.000 -0.041 0.000 1.315 58 I HN 0.525 nan 8.210 nan 0.000 0.451 59 E N 5.376 125.434 120.200 -0.237 0.000 2.218 59 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 59 E C -0.896 175.661 176.600 -0.072 0.000 0.879 59 E CA -0.203 56.052 56.400 -0.241 0.000 0.762 59 E CB 0.840 30.170 29.700 -0.617 0.000 1.166 59 E HN 0.478 nan 8.360 nan 0.000 0.415 60 D N 3.494 123.926 120.400 0.055 0.000 2.708 60 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 60 D C 0.429 176.796 176.300 0.112 0.000 1.146 60 D CA 1.759 55.831 54.000 0.120 0.000 0.662 60 D CB -1.554 39.370 40.800 0.207 0.000 1.059 60 D HN 1.009 nan 8.370 nan 0.000 0.428 64 A N 2.117 124.823 122.820 -0.189 0.000 2.108 64 A HA 0.523 4.843 4.320 -0.000 0.000 0.206 64 A C 0.548 178.014 177.584 -0.197 0.000 1.212 64 A CA 1.049 52.937 52.037 -0.248 0.000 0.843 64 A CB 0.335 18.904 19.000 -0.719 0.000 0.902 64 A HN 0.622 nan 8.150 nan 0.000 0.477 65 T N -4.213 110.145 114.554 -0.326 0.000 2.883 65 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 65 T C -1.225 173.249 174.700 -0.377 0.000 1.158 65 T CA -0.598 61.238 62.100 -0.440 0.000 1.007 65 T CB 1.636 69.919 68.868 -0.974 0.000 1.186 65 T HN 0.446 nan 8.240 nan 0.000 0.499 66 Y N 0.352 120.508 120.300 -0.241 0.000 2.504 66 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 66 Y C -1.328 174.770 175.900 0.330 0.000 1.023 66 Y CA -0.460 57.667 58.100 0.045 0.000 1.020 66 Y CB 1.784 40.281 38.460 0.061 0.000 1.282 66 Y HN 1.294 nan 8.280 nan 0.000 0.454 67 A N 2.943 125.561 122.820 -0.336 0.000 2.604 67 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 67 A C -1.803 175.509 177.584 -0.452 0.000 1.067 67 A CA -0.388 51.507 52.037 -0.237 0.000 0.683 67 A CB 0.889 19.820 19.000 -0.115 0.000 1.281 67 A HN 1.356 nan 8.150 nan 0.000 0.407 68 A N 0.552 123.317 122.820 -0.092 0.000 2.290 68 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 68 A C -0.651 177.003 177.584 0.116 0.000 1.202 68 A CA -0.393 51.708 52.037 0.107 0.000 0.837 68 A CB 0.560 19.729 19.000 0.282 0.000 1.139 68 A HN 1.427 nan 8.150 nan 0.000 0.509 69 V N 4.327 124.330 119.914 0.149 0.000 2.407 69 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 69 V C -0.442 175.662 176.094 0.016 0.000 1.018 69 V CA -0.097 62.253 62.300 0.083 0.000 0.842 69 V CB 1.090 32.849 31.823 -0.106 0.000 0.996 69 V HN 0.746 nan 8.190 nan 0.000 0.426 70 I N 3.535 124.046 120.570 -0.098 0.000 2.436 70 I HA 0.420 4.589 4.170 -0.000 0.000 0.289 70 I C -0.878 175.154 176.117 -0.141 0.000 1.010 70 I CA -0.487 60.638 61.300 -0.292 0.000 1.098 70 I CB 2.168 39.892 38.000 -0.460 0.000 1.266 70 I HN 0.499 nan 8.210 nan 0.000 0.434 71 D N 5.115 125.468 120.400 -0.078 0.000 2.359 71 D HA 0.667 5.307 4.640 -0.000 0.000 0.230 71 D C 0.150 176.382 176.300 -0.113 0.000 1.118 71 D CA 0.390 54.339 54.000 -0.086 0.000 0.844 71 D CB 1.151 41.951 40.800 -0.000 0.000 1.059 71 D HN 0.822 nan 8.370 nan 0.000 0.493 72 G N 2.819 111.477 108.800 -0.237 0.000 2.534 72 G HA2 0.103 4.063 3.960 -0.000 0.000 0.142 72 G HA3 0.103 4.063 3.960 -0.000 0.000 0.142 72 G C -1.564 173.012 174.900 -0.540 0.000 1.178 72 G CA -0.820 44.132 45.100 -0.247 0.000 1.037 72 G HN 0.598 nan 8.290 nan 0.000 0.474 73 H N 0.416 119.163 119.070 -0.538 0.000 2.600 73 H HA 0.735 5.290 4.556 -0.001 0.000 0.357 73 H C -1.171 173.940 175.328 -0.361 0.000 1.106 73 H CA -0.419 55.209 56.048 -0.700 0.000 1.193 73 H CB 2.245 31.542 29.762 -0.775 0.000 1.594 73 H HN 0.492 nan 8.280 nan 0.000 0.526 74 E N 3.102 122.895 120.200 -0.678 0.000 2.092 74 E HA 0.145 4.494 4.350 -0.000 0.000 0.271 74 E C 0.288 176.623 176.600 -0.441 0.000 0.919 74 E CA -0.387 55.711 56.400 -0.503 0.000 0.760 74 E CB 0.715 29.914 29.700 -0.835 0.000 1.106 74 E HN 0.607 nan 8.360 nan 0.000 0.408 75 E N 3.071 123.187 120.200 -0.141 0.000 2.118 75 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 75 E C 1.647 178.289 176.600 0.071 0.000 0.992 75 E CA 0.908 57.336 56.400 0.047 0.000 0.804 75 E CB -0.144 29.613 29.700 0.095 0.000 0.741 75 E HN 0.417 nan 8.360 nan 0.000 0.458 76 V N 0.780 120.719 119.914 0.041 0.000 2.759 76 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 76 V C 1.686 177.973 176.094 0.322 0.000 1.080 76 V CA 1.154 63.542 62.300 0.147 0.000 1.101 76 V CB -0.533 31.366 31.823 0.126 0.000 0.698 76 V HN 0.176 nan 8.190 nan 0.000 0.477 77 Y N 0.412 120.790 120.300 0.130 0.000 2.421 77 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 77 Y C 2.344 178.457 175.900 0.355 0.000 1.136 77 Y CA 0.858 59.123 58.100 0.276 0.000 1.255 77 Y CB -0.787 37.746 38.460 0.120 0.000 0.991 77 Y HN 0.432 nan 8.280 nan 0.000 0.552 78 D N -0.495 120.125 120.400 0.366 0.000 2.310 78 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 78 D C 1.731 178.187 176.300 0.260 0.000 0.965 78 D CA 0.922 55.117 54.000 0.326 0.000 0.879 78 D CB -0.102 40.872 40.800 0.290 0.000 0.921 78 D HN 0.251 nan 8.370 nan 0.000 0.510 79 A N 0.549 123.513 122.820 0.240 0.000 2.370 79 A HA 0.171 4.491 4.320 -0.000 0.000 0.238 79 A C 0.925 178.633 177.584 0.208 0.000 1.289 79 A CA -0.463 51.685 52.037 0.186 0.000 0.885 79 A CB -0.566 18.529 19.000 0.158 0.000 0.961 79 A HN 0.197 nan 8.150 nan 0.000 0.499 80 I N 1.208 121.866 120.570 0.146 0.000 2.845 80 I HA 0.165 4.335 4.170 -0.000 0.000 0.296 80 I C -0.137 175.999 176.117 0.031 0.000 1.216 80 I CA 0.459 61.724 61.300 -0.058 0.000 1.438 80 I CB 0.262 37.996 38.000 -0.443 0.000 1.342 80 I HN 0.522 nan 8.210 nan 0.000 0.577 81 Y N 3.667 123.856 120.300 -0.186 0.000 2.677 81 Y HA 0.454 5.004 4.550 -0.000 0.000 0.334 81 Y C -0.116 175.684 175.900 -0.166 0.000 1.154 81 Y CA -1.752 56.263 58.100 -0.140 0.000 1.070 81 Y CB 0.515 38.928 38.460 -0.078 0.000 1.294 81 Y HN 0.699 nan 8.280 nan 0.000 0.475 82 E N 0.762 120.914 120.200 -0.080 0.000 2.360 82 E HA -0.015 4.335 4.350 -0.000 0.000 0.238 82 E C 0.159 176.609 176.600 -0.251 0.000 1.186 82 E CA 1.328 57.638 56.400 -0.150 0.000 0.719 82 E CB -1.500 28.090 29.700 -0.182 0.000 1.236 82 E HN 1.363 nan 8.360 nan 0.000 0.386 83 G N -0.073 108.579 108.800 -0.247 0.000 2.350 83 G HA2 0.277 4.236 3.960 -0.000 0.000 0.282 83 G HA3 0.277 4.236 3.960 -0.000 0.000 0.282 83 G C -1.518 173.175 174.900 -0.344 0.000 1.314 83 G CA -0.434 44.468 45.100 -0.329 0.000 0.915 83 G HN 0.291 nan 8.290 nan 0.000 0.499 84 K N -1.659 118.489 120.400 -0.419 0.000 2.597 84 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 84 K C -1.277 175.074 176.600 -0.415 0.000 0.975 84 K CA -1.197 54.876 56.287 -0.357 0.000 0.867 84 K CB 1.108 33.518 32.500 -0.149 0.000 1.465 84 K HN 0.557 nan 8.250 nan 0.000 0.417 85 W N 1.609 122.785 121.300 -0.207 0.000 2.093 85 W HA 0.235 4.894 4.660 -0.002 0.000 0.352 85 W C 1.514 177.915 176.519 -0.198 0.000 1.294 85 W CA -0.749 56.445 57.345 -0.252 0.000 1.290 85 W CB 0.342 29.646 29.460 -0.260 0.000 1.149 85 W HN 0.450 nan 8.180 nan 0.000 0.606 86 L N 0.643 121.904 121.223 0.064 0.000 2.131 86 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 86 L C 0.418 177.322 176.870 0.056 0.000 1.092 86 L CA 1.287 56.124 54.840 -0.005 0.000 0.759 86 L CB -0.901 41.124 42.059 -0.056 0.000 0.903 86 L HN 0.595 nan 8.230 nan 0.000 0.435 87 H N -3.806 115.307 119.070 0.072 0.000 3.014 87 H HA 0.248 4.804 4.556 -0.000 0.000 0.337 87 H C -0.934 174.427 175.328 0.055 0.000 1.320 87 H CA -1.398 54.681 56.048 0.052 0.000 1.128 87 H CB 0.367 30.142 29.762 0.021 0.000 1.862 87 H HN -0.047 nan 8.280 nan 0.000 0.536 88 D N -0.066 120.524 120.400 0.316 0.000 2.525 88 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 88 D C -0.410 176.043 176.300 0.256 0.000 1.202 88 D CA -0.483 53.650 54.000 0.221 0.000 0.828 88 D CB -0.424 40.492 40.800 0.193 0.000 1.008 88 D HN 0.504 nan 8.370 nan 0.000 0.493 89 N N 0.725 119.669 118.700 0.406 0.000 2.407 89 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 89 N C 0.651 176.354 175.510 0.322 0.000 1.236 89 N CA 0.207 53.435 53.050 0.297 0.000 0.879 89 N CB 0.649 39.317 38.487 0.301 0.000 1.088 89 N HN 0.282 nan 8.380 nan 0.000 0.450 90 H N 2.366 121.529 119.070 0.154 0.000 2.436 90 H HA 0.071 4.626 4.556 -0.001 0.000 0.294 90 H C 0.401 175.755 175.328 0.043 0.000 1.048 90 H CA 1.077 57.209 56.048 0.140 0.000 1.353 90 H CB 0.370 30.080 29.762 -0.087 0.000 1.414 90 H HN 0.436 nan 8.280 nan 0.000 0.536 91 R N 0.497 121.014 120.500 0.030 0.000 2.387 91 R HA 0.308 4.648 4.340 -0.000 0.000 0.314 91 R C -1.601 174.579 176.300 -0.200 0.000 0.958 91 R CA -0.676 55.301 56.100 -0.205 0.000 0.846 91 R CB 0.670 30.943 30.300 -0.045 0.000 1.147 91 R HN 0.258 nan 8.270 nan 0.000 0.447 92 Y N 1.194 121.414 120.300 -0.134 0.000 2.705 92 Y HA 0.454 5.003 4.550 -0.001 0.000 0.332 92 Y C -1.622 174.112 175.900 -0.276 0.000 1.221 92 Y CA -1.402 56.556 58.100 -0.237 0.000 1.059 92 Y CB 1.003 39.289 38.460 -0.289 0.000 1.298 92 Y HN 0.276 nan 8.280 nan 0.000 0.459 93 L N 2.314 123.423 121.223 -0.190 0.000 2.289 93 L HA 0.691 5.031 4.340 -0.000 0.000 0.285 93 L C -0.315 176.461 176.870 -0.158 0.000 1.049 93 L CA -0.579 54.105 54.840 -0.261 0.000 0.804 93 L CB 1.826 43.551 42.059 -0.556 0.000 1.195 93 L HN 0.911 nan 8.230 nan 0.000 0.428 94 T N -0.910 113.597 114.554 -0.079 0.000 2.863 94 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 94 T C -0.618 174.061 174.700 -0.036 0.000 1.009 94 T CA -0.658 61.370 62.100 -0.119 0.000 0.989 94 T CB 1.450 70.251 68.868 -0.111 0.000 1.004 94 T HN 0.025 nan 8.240 nan 0.000 0.455 95 F N 2.269 122.085 119.950 -0.224 0.000 2.420 95 F HA 0.541 5.068 4.527 0.001 0.000 0.342 95 F C 0.919 176.556 175.800 -0.273 0.000 1.113 95 F CA -1.145 56.739 58.000 -0.193 0.000 1.059 95 F CB 0.901 39.831 39.000 -0.117 0.000 1.128 95 F HN 0.619 nan 8.300 nan 0.000 0.475 96 H N 1.179 120.416 119.070 0.278 0.000 2.907 96 H HA 0.465 5.021 4.556 0.000 0.000 0.361 96 H C 0.092 175.612 175.328 0.319 0.000 1.194 96 H CA -0.954 55.267 56.048 0.288 0.000 1.152 96 H CB 1.855 31.766 29.762 0.248 0.000 1.867 96 H HN 0.484 nan 8.280 nan 0.000 0.561 97 R N 0.488 121.331 120.500 0.573 0.000 3.422 97 R HA -0.150 4.190 4.340 -0.000 0.000 0.267 97 R C -0.485 176.174 176.300 0.598 0.000 1.074 97 R CA 0.193 56.621 56.100 0.546 0.000 0.718 97 R CB -1.910 28.593 30.300 0.338 0.000 1.157 97 R HN 0.433 nan 8.270 nan 0.000 0.440 98 I N 1.133 122.023 120.570 0.534 0.000 2.452 98 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 98 I C 0.829 177.219 176.117 0.454 0.000 1.079 98 I CA 0.248 61.794 61.300 0.411 0.000 1.387 98 I CB 1.118 39.274 38.000 0.259 0.000 1.404 98 I HN 0.233 nan 8.210 nan 0.000 0.522 99 A N 8.382 131.461 122.820 0.431 0.000 2.359 99 A HA 0.782 5.101 4.320 -0.000 0.000 0.303 99 A C -0.828 176.878 177.584 0.204 0.000 1.066 99 A CA -0.470 51.777 52.037 0.350 0.000 0.730 99 A CB 1.004 20.248 19.000 0.406 0.000 1.211 99 A HN 0.494 nan 8.150 nan 0.000 0.439 100 I N 1.979 122.632 120.570 0.139 0.000 2.439 100 I HA 0.290 4.459 4.170 -0.000 0.000 0.285 100 I C 0.817 176.990 176.117 0.094 0.000 1.021 100 I CA -0.335 61.020 61.300 0.092 0.000 1.091 100 I CB 1.258 39.314 38.000 0.094 0.000 1.242 100 I HN 0.660 nan 8.210 nan 0.000 0.439 101 S N 4.527 120.289 115.700 0.104 0.000 2.558 101 S HA -0.030 4.440 4.470 -0.000 0.000 0.291 101 S C 1.161 175.851 174.600 0.149 0.000 1.306 101 S CA 0.211 58.507 58.200 0.159 0.000 1.056 101 S CB 0.162 63.548 63.200 0.310 0.000 0.836 101 S HN 0.736 nan 8.310 nan 0.000 0.504 102 N N 2.820 121.581 118.700 0.103 0.000 2.282 102 N HA 0.108 4.848 4.740 -0.000 0.000 0.185 102 N C 1.623 177.151 175.510 0.030 0.000 1.099 102 N CA 0.713 53.803 53.050 0.066 0.000 0.878 102 N CB -0.645 37.861 38.487 0.033 0.000 0.993 102 N HN 0.645 nan 8.380 nan 0.000 0.481 103 Q N 0.344 120.150 119.800 0.011 0.000 2.291 103 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 103 Q C 0.049 175.872 176.000 -0.296 0.000 0.970 103 Q CA 0.899 56.624 55.803 -0.131 0.000 0.876 103 Q CB -0.969 27.677 28.738 -0.154 0.000 0.935 103 Q HN 0.549 nan 8.270 nan 0.000 0.455 104 F N -0.156 119.800 119.950 0.009 0.000 2.334 104 F HA 0.510 5.037 4.527 -0.000 0.000 0.343 104 F C 1.597 177.406 175.800 0.015 0.000 1.136 104 F CA -0.182 57.825 58.000 0.012 0.000 1.237 104 F CB 0.680 39.687 39.000 0.011 0.000 1.525 104 F HN 0.263 nan 8.300 nan 0.000 0.528 105 R N 0.967 121.538 120.500 0.119 0.000 2.062 105 R HA 0.103 4.442 4.340 -0.000 0.000 0.226 105 R C 2.053 178.393 176.300 0.068 0.000 1.125 105 R CA 1.016 57.160 56.100 0.074 0.000 0.966 105 R CB -1.430 28.886 30.300 0.028 0.000 0.861 105 R HN 0.604 nan 8.270 nan 0.000 0.433 106 G N -0.243 108.597 108.800 0.067 0.000 3.186 106 G HA2 0.108 4.068 3.960 -0.000 0.000 0.214 106 G HA3 0.108 4.068 3.960 -0.000 0.000 0.214 106 G C 0.715 175.649 174.900 0.057 0.000 1.222 106 G CA 0.423 45.553 45.100 0.049 0.000 0.921 106 G HN 0.672 nan 8.290 nan 0.000 0.504 107 R N -2.239 118.303 120.500 0.071 0.000 3.870 107 R HA -0.247 4.093 4.340 -0.000 0.000 0.463 107 R C 2.125 178.484 176.300 0.098 0.000 0.790 107 R CA 1.134 57.285 56.100 0.085 0.000 1.576 107 R CB -1.777 28.580 30.300 0.094 0.000 2.233 107 R HN 0.478 nan 8.270 nan 0.000 0.463 108 G N 1.097 109.953 108.800 0.093 0.000 2.574 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 108 G C 1.170 176.134 174.900 0.107 0.000 1.173 108 G CA 1.458 46.615 45.100 0.095 0.000 0.772 108 G HN 0.138 nan 8.290 nan 0.000 0.585 109 L N 1.133 122.419 121.223 0.105 0.000 2.093 109 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 109 L C 3.285 180.232 176.870 0.129 0.000 1.085 109 L CA 1.722 56.616 54.840 0.091 0.000 0.755 109 L CB -0.599 41.484 42.059 0.040 0.000 0.904 109 L HN 0.301 nan 8.230 nan 0.000 0.435 110 A N -1.286 121.612 122.820 0.130 0.000 1.877 110 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 110 A C 2.226 179.905 177.584 0.158 0.000 1.186 110 A CA 1.626 53.760 52.037 0.163 0.000 0.620 110 A CB -0.482 18.589 19.000 0.119 0.000 0.822 110 A HN 0.512 nan 8.150 nan 0.000 0.443 111 Q N -0.979 118.896 119.800 0.125 0.000 2.084 111 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 111 Q C 2.218 178.307 176.000 0.148 0.000 0.978 111 Q CA 1.919 57.787 55.803 0.109 0.000 0.844 111 Q CB -0.406 28.392 28.738 0.100 0.000 0.898 111 Q HN 0.683 nan 8.270 nan 0.000 0.426 112 T N 0.960 115.637 114.554 0.206 0.000 2.708 112 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 112 T C 1.365 176.247 174.700 0.303 0.000 1.037 112 T CA 1.193 63.486 62.100 0.321 0.000 1.146 112 T CB -0.379 68.644 68.868 0.260 0.000 0.865 112 T HN 0.243 nan 8.240 nan 0.000 0.435 113 F N 1.933 121.916 119.950 0.055 0.000 2.075 113 F HA -0.000 4.527 4.527 0.001 0.000 0.297 113 F C 1.919 177.645 175.800 -0.124 0.000 1.113 113 F CA 1.091 59.075 58.000 -0.027 0.000 1.218 113 F CB -0.722 38.254 39.000 -0.040 0.000 0.984 113 F HN 0.056 nan 8.300 nan 0.000 0.472 114 L N -0.274 120.819 121.223 -0.217 0.000 2.093 114 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 114 L C 2.487 179.189 176.870 -0.280 0.000 1.085 114 L CA 1.397 56.024 54.840 -0.355 0.000 0.755 114 L CB -0.897 41.106 42.059 -0.094 0.000 0.904 114 L HN 0.209 nan 8.230 nan 0.000 0.435 115 Q N 0.749 120.414 119.800 -0.226 0.000 2.084 115 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 115 Q C 2.125 177.672 176.000 -0.754 0.000 0.978 115 Q CA 2.019 57.593 55.803 -0.381 0.000 0.844 115 Q CB -0.622 27.981 28.738 -0.225 0.000 0.898 115 Q HN 0.394 nan 8.270 nan 0.000 0.426 116 G N 0.282 108.592 108.800 -0.818 0.000 2.418 116 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 116 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 116 G C 1.358 175.973 174.900 -0.476 0.000 1.158 116 G CA 0.905 45.547 45.100 -0.762 0.000 0.771 116 G HN 0.391 nan 8.290 nan 0.000 0.545 117 L N -0.031 120.880 121.223 -0.519 0.000 2.046 117 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 117 L C 2.849 179.615 176.870 -0.174 0.000 1.077 117 L CA 0.730 55.268 54.840 -0.504 0.000 0.747 117 L CB -0.340 41.171 42.059 -0.915 0.000 0.896 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 I N -0.625 119.777 120.570 -0.280 0.000 2.252 118 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 118 I C 2.573 178.537 176.117 -0.255 0.000 1.102 118 I CA 1.095 62.121 61.300 -0.457 0.000 1.385 118 I CB -0.312 37.252 38.000 -0.728 0.000 1.064 118 I HN 0.256 nan 8.210 nan 0.000 0.414 119 E N 0.783 120.800 120.200 -0.304 0.000 2.110 119 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 119 E C 2.220 178.766 176.600 -0.089 0.000 0.988 119 E CA 1.467 57.747 56.400 -0.200 0.000 0.804 119 E CB -0.387 29.137 29.700 -0.293 0.000 0.745 119 E HN 0.579 nan 8.360 nan 0.000 0.458 120 G N 0.174 108.907 108.800 -0.112 0.000 2.744 120 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.211 120 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.211 120 G C 0.226 175.012 174.900 -0.191 0.000 1.143 120 G CA 0.184 45.205 45.100 -0.131 0.000 0.788 120 G HN 0.193 nan 8.290 nan 0.000 0.534 121 H N -1.885 117.195 119.070 0.016 0.000 2.524 121 H HA 0.385 4.941 4.556 -0.001 0.000 0.353 121 H C 0.953 176.367 175.328 0.143 0.000 1.136 121 H CA -0.304 55.799 56.048 0.092 0.000 1.193 121 H CB 2.406 32.261 29.762 0.154 0.000 1.558 121 H HN -0.061 nan 8.280 nan 0.000 0.515 122 K N 2.408 122.913 120.400 0.175 0.000 2.057 122 K HA -0.010 4.309 4.320 -0.000 0.000 0.206 122 K C 1.366 178.030 176.600 0.108 0.000 1.050 122 K CA 1.410 57.765 56.287 0.114 0.000 0.935 122 K CB -0.973 31.561 32.500 0.056 0.000 0.715 122 K HN 1.076 nan 8.250 nan 0.000 0.439 123 G N 0.242 109.024 108.800 -0.030 0.000 2.596 123 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.304 123 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.304 123 G C -1.060 173.762 174.900 -0.129 0.000 1.189 123 G CA 0.439 45.343 45.100 -0.326 0.000 0.986 123 G HN 0.537 nan 8.290 nan 0.000 0.548 124 P HA 0.257 nan 4.420 nan 0.000 0.261 124 P C -0.304 176.997 177.300 0.002 0.000 1.268 124 P CA 0.790 63.916 63.100 0.042 0.000 0.833 124 P CB 0.368 32.111 31.700 0.071 0.000 1.231 125 D N 0.530 120.809 120.400 -0.202 0.000 2.373 125 D HA 0.270 4.910 4.640 -0.000 0.000 0.227 125 D C -1.199 174.841 176.300 -0.433 0.000 1.091 125 D CA -0.607 53.285 54.000 -0.180 0.000 0.840 125 D CB 0.204 40.965 40.800 -0.065 0.000 1.060 125 D HN -0.168 nan 8.370 nan 0.000 0.502 126 F N 3.020 122.807 119.950 -0.272 0.000 2.482 126 F HA 0.522 5.048 4.527 -0.002 0.000 0.331 126 F C 0.868 176.497 175.800 -0.285 0.000 1.115 126 F CA -0.770 57.015 58.000 -0.359 0.000 0.955 126 F CB 1.634 40.326 39.000 -0.513 0.000 1.136 126 F HN 0.010 nan 8.300 nan 0.000 0.452 127 R N 1.623 122.063 120.500 -0.101 0.000 2.854 127 R HA 0.847 5.187 4.340 -0.000 0.000 0.271 127 R C -1.675 174.638 176.300 0.021 0.000 0.994 127 R CA -0.855 55.223 56.100 -0.038 0.000 0.945 127 R CB 2.373 32.454 30.300 -0.364 0.000 1.194 127 R HN 0.754 nan 8.270 nan 0.000 0.476 128 C N 0.875 120.232 119.300 0.095 0.000 3.284 128 C HA 0.432 4.892 4.460 -0.000 0.000 0.338 128 C C -1.824 173.265 174.990 0.166 0.000 1.237 128 C CA -0.476 58.569 59.018 0.045 0.000 1.276 128 C CB 1.833 29.458 27.740 -0.192 0.000 1.601 128 C HN 1.055 nan 8.230 nan 0.000 0.494 129 D N 1.588 122.119 120.400 0.218 0.000 2.601 129 D HA 0.733 5.373 4.640 -0.000 0.000 0.230 129 D C -0.730 175.702 176.300 0.221 0.000 1.106 129 D CA -0.259 53.894 54.000 0.254 0.000 0.873 129 D CB 2.101 43.088 40.800 0.312 0.000 1.515 129 D HN 0.601 nan 8.370 nan 0.000 0.468 130 T N -1.103 113.582 114.554 0.219 0.000 2.816 130 T HA 0.234 4.584 4.350 -0.000 0.000 0.299 130 T C -1.562 173.249 174.700 0.185 0.000 1.230 130 T CA -0.668 61.538 62.100 0.178 0.000 1.007 130 T CB 0.950 69.870 68.868 0.087 0.000 1.289 130 T HN 0.529 nan 8.240 nan 0.000 0.508 131 H N 1.531 120.644 119.070 0.071 0.000 2.707 131 H HA 0.213 4.769 4.556 -0.000 0.000 0.359 131 H C 1.160 176.510 175.328 0.037 0.000 1.113 131 H CA 0.787 56.868 56.048 0.054 0.000 1.422 131 H CB 1.118 30.893 29.762 0.021 0.000 1.443 131 H HN 0.785 nan 8.280 nan 0.000 0.591 132 E N 2.719 122.893 120.200 -0.043 0.000 2.160 132 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 132 E C 1.296 177.993 176.600 0.162 0.000 0.991 132 E CA 1.064 57.484 56.400 0.032 0.000 0.810 132 E CB 0.237 29.893 29.700 -0.073 0.000 0.742 132 E HN 0.548 nan 8.360 nan 0.000 0.466 133 K N 0.498 121.151 120.400 0.421 0.000 2.426 133 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 133 K C 0.710 177.346 176.600 0.061 0.000 1.028 133 K CA -0.084 56.313 56.287 0.183 0.000 1.047 133 K CB 0.184 32.750 32.500 0.110 0.000 0.821 133 K HN -0.082 nan 8.250 nan 0.000 0.513 134 N N 1.769 120.516 118.700 0.079 0.000 3.245 134 N HA 0.008 4.748 4.740 -0.000 0.000 0.296 134 N C 0.649 176.159 175.510 -0.001 0.000 1.254 134 N CA 0.030 53.078 53.050 -0.003 0.000 1.190 134 N CB 0.379 38.854 38.487 -0.020 0.000 1.460 134 N HN -0.147 nan 8.380 nan 0.000 0.538 135 V N 0.493 120.405 119.914 -0.003 0.000 2.515 135 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 135 V C 1.304 177.402 176.094 0.007 0.000 1.058 135 V CA 1.252 63.554 62.300 0.003 0.000 1.064 135 V CB -0.574 31.246 31.823 -0.005 0.000 0.675 135 V HN 0.451 nan 8.190 nan 0.000 0.461 139 H N 1.638 120.642 119.070 -0.110 0.000 2.321 139 H HA 0.052 4.609 4.556 0.001 0.000 0.300 139 H C 1.825 177.106 175.328 -0.078 0.000 1.087 139 H CA 2.294 58.300 56.048 -0.069 0.000 1.319 139 H CB 0.037 29.774 29.762 -0.043 0.000 1.379 139 H HN 0.188 nan 8.280 nan 0.000 0.501 140 I N 0.003 120.535 120.570 -0.062 0.000 2.163 140 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 140 I C 2.241 178.247 176.117 -0.186 0.000 1.085 140 I CA 1.226 62.468 61.300 -0.097 0.000 1.347 140 I CB -0.272 37.706 38.000 -0.037 0.000 1.044 140 I HN 0.287 nan 8.210 nan 0.000 0.408 141 L N 0.340 121.374 121.223 -0.314 0.000 2.046 141 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 141 L C 2.494 179.279 176.870 -0.141 0.000 1.077 141 L CA 1.316 55.901 54.840 -0.425 0.000 0.747 141 L CB -0.872 40.639 42.059 -0.913 0.000 0.896 141 L HN 0.427 nan 8.230 nan 0.000 0.432 142 N N 0.549 119.147 118.700 -0.169 0.000 2.084 142 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 142 N C 1.785 177.241 175.510 -0.089 0.000 1.030 142 N CA 1.359 54.368 53.050 -0.068 0.000 0.849 142 N CB 0.110 38.536 38.487 -0.102 0.000 1.012 142 N HN 0.198 nan 8.380 nan 0.000 0.423 143 K N 0.842 121.126 120.400 -0.193 0.000 2.147 143 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 143 K C 1.977 178.552 176.600 -0.041 0.000 1.049 143 K CA 0.464 56.665 56.287 -0.144 0.000 0.936 143 K CB -0.253 32.136 32.500 -0.186 0.000 0.722 143 K HN 0.350 nan 8.250 nan 0.000 0.446 144 L N -0.358 120.869 121.223 0.007 0.000 2.554 144 L HA 0.038 4.378 4.340 -0.000 0.000 0.226 144 L C 1.070 177.963 176.870 0.037 0.000 1.137 144 L CA 0.531 55.405 54.840 0.057 0.000 0.863 144 L CB -0.108 42.050 42.059 0.165 0.000 0.985 144 L HN 0.375 nan 8.230 nan 0.000 0.451 145 G N -1.630 107.201 108.800 0.051 0.000 2.141 145 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 145 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 145 G C -0.073 174.833 174.900 0.010 0.000 0.984 145 G CA -0.596 44.504 45.100 0.001 0.000 0.660 145 G HN 0.159 nan 8.290 nan 0.000 0.525 146 Y N 1.085 121.370 120.300 -0.026 0.000 2.397 146 Y HA 0.468 5.019 4.550 0.002 0.000 0.335 146 Y C 1.082 177.060 175.900 0.129 0.000 1.213 146 Y CA 0.102 58.229 58.100 0.045 0.000 1.391 146 Y CB 0.938 39.434 38.460 0.061 0.000 1.293 146 Y HN 0.191 nan 8.280 nan 0.000 0.557 147 Q N 2.050 122.005 119.800 0.258 0.000 2.271 147 Q HA 0.197 4.537 4.340 -0.000 0.000 0.258 147 Q C -1.071 174.985 176.000 0.093 0.000 0.936 147 Q CA -1.104 54.794 55.803 0.159 0.000 0.909 147 Q CB 1.488 30.245 28.738 0.031 0.000 1.253 147 Q HN 0.556 nan 8.270 nan 0.000 0.440 148 Y N 0.594 120.799 120.300 -0.159 0.000 2.632 148 Y HA 0.094 4.644 4.550 -0.000 0.000 0.329 148 Y C 0.686 176.317 175.900 -0.448 0.000 1.174 148 Y CA -0.103 57.629 58.100 -0.614 0.000 1.469 148 Y CB 0.268 38.398 38.460 -0.550 0.000 1.242 148 Y HN 0.864 nan 8.280 nan 0.000 0.540 149 C N 3.628 122.129 119.300 -1.332 0.000 2.800 149 C HA 0.684 5.144 4.460 -0.000 0.000 0.379 149 C C 1.003 175.197 174.990 -1.327 0.000 1.304 149 C CA 0.563 58.915 59.018 -1.111 0.000 1.960 149 C CB -0.383 26.766 27.740 -0.986 0.000 2.599 149 C HN 1.171 nan 8.230 nan 0.000 0.578 150 G N 0.036 107.793 108.800 -1.738 0.000 2.345 150 G HA2 0.281 4.241 3.960 -0.000 0.000 0.285 150 G HA3 0.281 4.241 3.960 -0.000 0.000 0.285 150 G C -2.116 172.299 174.900 -0.809 0.000 1.297 150 G CA -0.750 43.688 45.100 -1.103 0.000 0.875 150 G HN 0.151 nan 8.290 nan 0.000 0.506 151 K N -0.379 119.588 120.400 -0.722 0.000 2.164 151 K HA 0.706 5.026 4.320 -0.000 0.000 0.258 151 K C -0.246 176.039 176.600 -0.526 0.000 0.951 151 K CA -0.779 55.120 56.287 -0.647 0.000 0.844 151 K CB 2.412 34.355 32.500 -0.929 0.000 1.099 151 K HN 0.905 nan 8.250 nan 0.000 0.435 152 V N -0.663 119.152 119.914 -0.166 0.000 2.823 152 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 152 V C -2.592 173.634 176.094 0.221 0.000 1.072 152 V CA -2.482 59.878 62.300 0.100 0.000 0.937 152 V CB 1.777 33.694 31.823 0.156 0.000 1.013 152 V HN 0.659 nan 8.190 nan 0.000 0.430 153 P HA 0.312 nan 4.420 nan 0.000 0.225 153 P C -0.837 176.543 177.300 0.134 0.000 1.813 153 P CA 0.003 63.217 63.100 0.190 0.000 1.013 153 P CB 0.443 32.217 31.700 0.123 0.000 1.961 154 L N 1.726 123.031 121.223 0.137 0.000 2.298 154 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 154 L C 0.203 177.130 176.870 0.095 0.000 1.013 154 L CA 0.130 55.041 54.840 0.118 0.000 0.824 154 L CB 0.717 42.876 42.059 0.167 0.000 1.221 154 L HN 0.043 nan 8.230 nan 0.000 0.418 155 D N 4.149 124.590 120.400 0.068 0.000 2.689 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.237 155 D C 0.854 177.194 176.300 0.068 0.000 1.148 155 D CA 1.994 56.035 54.000 0.069 0.000 0.656 155 D CB -0.820 40.038 40.800 0.096 0.000 1.050 155 D HN 1.317 nan 8.370 nan 0.000 0.426 156 G N -2.345 106.488 108.800 0.056 0.000 3.226 156 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.270 156 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.270 156 G C -0.121 174.813 174.900 0.056 0.000 1.592 156 G CA 0.224 45.351 45.100 0.045 0.000 1.055 156 G HN 1.097 nan 8.290 nan 0.000 0.582 157 V N 2.281 122.205 119.914 0.017 0.000 2.735 157 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 157 V C -0.238 175.842 176.094 -0.025 0.000 1.061 157 V CA -0.961 61.356 62.300 0.027 0.000 0.913 157 V CB 1.810 33.639 31.823 0.010 0.000 1.005 157 V HN 0.800 nan 8.190 nan 0.000 0.428 158 R N 2.920 123.433 120.500 0.022 0.000 2.795 158 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 158 R C -1.285 175.020 176.300 0.008 0.000 0.981 158 R CA -0.837 55.285 56.100 0.037 0.000 0.917 158 R CB 2.347 32.726 30.300 0.132 0.000 1.202 158 R HN 0.602 nan 8.270 nan 0.000 0.469 159 L N 1.811 123.071 121.223 0.060 0.000 2.281 159 L HA 0.493 4.833 4.340 -0.000 0.000 0.285 159 L C 0.438 177.344 176.870 0.059 0.000 1.074 159 L CA -0.664 54.235 54.840 0.098 0.000 0.817 159 L CB 1.333 43.506 42.059 0.190 0.000 1.168 159 L HN 0.554 nan 8.230 nan 0.000 0.434 160 A N 4.223 126.883 122.820 -0.266 0.000 2.305 160 A HA 0.739 5.059 4.320 -0.000 0.000 0.322 160 A C -1.361 175.898 177.584 -0.541 0.000 1.187 160 A CA -0.283 51.518 52.037 -0.394 0.000 0.825 160 A CB 0.558 19.056 19.000 -0.835 0.000 1.164 160 A HN 0.580 nan 8.150 nan 0.000 0.498 161 Y N 0.056 120.293 120.300 -0.106 0.000 2.512 161 Y HA 0.621 5.171 4.550 -0.001 0.000 0.348 161 Y C 0.142 176.189 175.900 0.246 0.000 0.990 161 Y CA -0.374 57.754 58.100 0.046 0.000 1.033 161 Y CB 2.416 40.905 38.460 0.048 0.000 1.259 161 Y HN 0.766 nan 8.280 nan 0.000 0.461 162 Q N 2.926 122.949 119.800 0.373 0.000 2.315 162 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 162 Q C -1.836 174.156 176.000 -0.014 0.000 1.053 162 Q CA -1.046 54.870 55.803 0.188 0.000 0.817 162 Q CB 2.273 31.082 28.738 0.119 0.000 1.326 162 Q HN 0.710 nan 8.270 nan 0.000 0.423 163 K N 4.599 124.812 120.400 -0.312 0.000 2.397 163 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 163 K C -1.104 175.368 176.600 -0.213 0.000 0.932 163 K CA -0.699 55.311 56.287 -0.461 0.000 0.795 163 K CB 1.067 32.885 32.500 -1.138 0.000 1.159 163 K HN 0.546 nan 8.250 nan 0.000 0.424 164 I N 4.323 124.818 120.570 -0.126 0.000 2.312 164 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 164 I C 0.213 176.315 176.117 -0.025 0.000 1.008 164 I CA -0.579 60.706 61.300 -0.024 0.000 1.226 164 I CB 1.042 39.044 38.000 0.004 0.000 1.371 164 I HN 0.664 nan 8.210 nan 0.000 0.468 165 K N 5.092 125.521 120.400 0.047 0.000 2.416 165 K HA 0.250 4.570 4.320 -0.000 0.000 0.283 165 K C 0.223 176.831 176.600 0.015 0.000 1.037 165 K CA 0.051 56.343 56.287 0.009 0.000 0.995 165 K CB 0.522 33.095 32.500 0.120 0.000 0.938 165 K HN 0.782 nan 8.250 nan 0.000 0.475 166 E N 3.076 123.268 120.200 -0.014 0.000 2.046 166 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 166 E C -0.094 176.506 176.600 0.000 0.000 0.989 166 E CA -0.562 55.837 56.400 -0.002 0.000 0.798 166 E CB 0.832 30.526 29.700 -0.009 0.000 1.086 166 E HN 0.759 nan 8.360 nan 0.000 0.399 167 K N 0.000 120.408 120.400 0.013 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 167 K CA 0.000 56.297 56.287 0.016 0.000 0.838 167 K CB 0.000 32.517 32.500 0.028 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543