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 5at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.901 174.900 0.001 0.000 0.946 8 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 9 V N -0.322 119.596 119.914 0.006 0.000 3.405 9 V HA 0.500 4.619 4.120 -0.000 0.000 0.211 9 V C 1.089 177.188 176.094 0.009 0.000 1.151 9 V CA 1.698 64.002 62.300 0.008 0.000 1.323 9 V CB 0.640 32.470 31.823 0.011 0.000 1.357 9 V HN 0.989 nan 8.190 nan 0.000 0.506 10 E N 0.471 120.680 120.200 0.015 0.000 4.154 10 E HA 0.498 4.847 4.350 -0.000 0.000 0.122 10 E C -0.375 176.248 176.600 0.039 0.000 1.451 10 E CA 0.410 56.821 56.400 0.018 0.000 0.817 10 E CB 0.972 30.678 29.700 0.010 0.000 2.055 10 E HN 0.500 nan 8.360 nan 0.000 0.676 11 A N 0.768 123.626 122.820 0.064 0.000 2.498 11 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 11 A C -0.493 177.192 177.584 0.168 0.000 1.075 11 A CA -0.617 51.494 52.037 0.124 0.000 0.714 11 A CB 0.926 20.039 19.000 0.189 0.000 1.299 11 A HN 0.542 nan 8.150 nan 0.000 0.407 12 I N -1.246 119.402 120.570 0.131 0.000 2.693 12 I HA 0.661 4.830 4.170 -0.000 0.000 0.303 12 I C -0.323 175.752 176.117 -0.069 0.000 1.025 12 I CA -1.049 60.290 61.300 0.064 0.000 1.086 12 I CB 2.202 40.190 38.000 -0.021 0.000 1.268 12 I HN 0.625 nan 8.210 nan 0.000 0.440 13 K N 3.942 124.262 120.400 -0.132 0.000 2.281 13 K HA 0.575 4.895 4.320 -0.000 0.000 0.272 13 K C -0.529 175.947 176.600 -0.205 0.000 1.048 13 K CA -0.749 55.307 56.287 -0.385 0.000 0.898 13 K CB 1.431 33.759 32.500 -0.286 0.000 1.128 13 K HN 0.781 nan 8.250 nan 0.000 0.460 14 R N 1.074 121.451 120.500 -0.205 0.000 1.200 14 R HA -0.145 4.195 4.340 -0.000 0.000 0.419 14 R C -0.400 175.693 176.300 -0.346 0.000 1.345 14 R CA 0.960 56.974 56.100 -0.143 0.000 1.193 14 R CB -0.954 29.303 30.300 -0.072 0.000 3.456 14 R HN 1.277 nan 8.270 nan 0.000 0.497 15 G N 1.465 109.828 108.800 -0.728 0.000 2.325 15 G HA2 0.116 4.076 3.960 -0.000 0.000 0.285 15 G HA3 0.116 4.076 3.960 -0.000 0.000 0.285 15 G C -1.247 173.278 174.900 -0.625 0.000 1.303 15 G CA -0.385 44.129 45.100 -0.976 0.000 0.970 15 G HN 0.660 nan 8.290 nan 0.000 0.490 16 T N -0.251 114.082 114.554 -0.367 0.000 2.855 16 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 16 T C -0.525 174.132 174.700 -0.072 0.000 1.007 16 T CA -0.489 61.538 62.100 -0.122 0.000 1.009 16 T CB 2.059 70.891 68.868 -0.060 0.000 0.983 16 T HN 0.926 nan 8.240 nan 0.000 0.455 17 V N 4.058 123.962 119.914 -0.016 0.000 2.407 17 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 17 V C -0.346 175.758 176.094 0.017 0.000 1.018 17 V CA -0.768 61.531 62.300 -0.002 0.000 0.842 17 V CB 1.190 33.018 31.823 0.009 0.000 0.996 17 V HN 0.796 nan 8.190 nan 0.000 0.426 18 I N 4.606 125.186 120.570 0.017 0.000 2.331 18 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 18 I C -0.458 175.686 176.117 0.046 0.000 0.998 18 I CA 0.005 61.323 61.300 0.030 0.000 1.267 18 I CB 1.452 39.465 38.000 0.022 0.000 1.386 18 I HN 0.529 nan 8.210 nan 0.000 0.476 19 D N 4.298 124.738 120.400 0.067 0.000 2.601 19 D HA 0.301 4.941 4.640 -0.000 0.000 0.230 19 D C -0.180 176.221 176.300 0.170 0.000 1.106 19 D CA -0.315 53.740 54.000 0.091 0.000 0.873 19 D CB 1.065 41.907 40.800 0.069 0.000 1.515 19 D HN 0.624 nan 8.370 nan 0.000 0.468 20 H N 0.921 120.008 119.070 0.030 0.000 2.889 20 H HA -0.138 4.418 4.556 -0.000 0.000 0.324 20 H C -0.479 174.873 175.328 0.039 0.000 1.274 20 H CA -0.091 55.976 56.048 0.032 0.000 1.176 20 H CB -0.907 28.872 29.762 0.027 0.000 1.479 20 H HN 0.300 nan 8.280 nan 0.000 0.438 21 I N 1.165 121.825 120.570 0.150 0.000 2.519 21 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 21 I C -1.167 175.015 176.117 0.108 0.000 1.047 21 I CA -2.035 59.327 61.300 0.103 0.000 1.381 21 I CB 1.009 39.068 38.000 0.099 0.000 1.417 21 I HN 0.116 nan 8.210 nan 0.000 0.540 22 P HA -0.151 nan 4.420 nan 0.000 0.201 22 P C -0.639 176.714 177.300 0.089 0.000 1.046 22 P CA 1.162 64.309 63.100 0.078 0.000 0.942 22 P CB 0.231 31.969 31.700 0.064 0.000 0.733 23 A N -3.439 119.430 122.820 0.081 0.000 2.599 23 A HA 0.342 4.662 4.320 -0.000 0.000 0.306 23 A C -0.503 177.123 177.584 0.071 0.000 1.014 23 A CA -0.318 51.762 52.037 0.072 0.000 0.784 23 A CB 0.216 19.252 19.000 0.059 0.000 1.229 23 A HN 0.195 nan 8.150 nan 0.000 0.398 24 Q N -0.173 119.671 119.800 0.073 0.000 2.224 24 Q HA -0.242 4.097 4.340 -0.000 0.000 0.189 24 Q C 1.099 177.165 176.000 0.109 0.000 0.639 24 Q CA 2.000 57.851 55.803 0.080 0.000 1.436 24 Q CB -1.596 27.175 28.738 0.056 0.000 1.626 24 Q HN 0.935 nan 8.270 nan 0.000 0.768 25 I N -0.629 120.008 120.570 0.112 0.000 2.716 25 I HA -0.033 4.136 4.170 -0.000 0.000 0.259 25 I C 2.435 178.617 176.117 0.110 0.000 1.172 25 I CA 1.494 62.870 61.300 0.127 0.000 1.478 25 I CB -1.403 36.684 38.000 0.145 0.000 1.104 25 I HN 0.273 nan 8.210 nan 0.000 0.439 26 G N 0.903 109.772 108.800 0.114 0.000 2.476 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 26 G C 1.695 176.664 174.900 0.114 0.000 1.164 26 G CA 0.608 45.771 45.100 0.105 0.000 0.768 26 G HN 0.307 nan 8.290 nan 0.000 0.560 27 F N 1.335 121.289 119.950 0.007 0.000 2.146 27 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 27 F C 2.610 178.391 175.800 -0.031 0.000 1.096 27 F CA 1.821 59.817 58.000 -0.007 0.000 1.275 27 F CB -0.219 38.776 39.000 -0.008 0.000 1.008 27 F HN 0.090 nan 8.300 nan 0.000 0.480 28 K N 0.325 120.727 120.400 0.003 0.000 2.001 28 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 28 K C 2.168 178.606 176.600 -0.271 0.000 1.050 28 K CA 2.225 58.429 56.287 -0.138 0.000 0.934 28 K CB -0.526 31.946 32.500 -0.046 0.000 0.718 28 K HN 0.326 nan 8.250 nan 0.000 0.443 29 L N 0.535 121.664 121.223 -0.156 0.000 2.012 29 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 29 L C 2.347 179.175 176.870 -0.070 0.000 1.073 29 L CA 0.768 55.579 54.840 -0.050 0.000 0.748 29 L CB -0.540 41.551 42.059 0.053 0.000 0.891 29 L HN 0.261 nan 8.230 nan 0.000 0.431 30 L N -0.139 120.992 121.223 -0.153 0.000 2.079 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 30 L C 2.844 179.549 176.870 -0.275 0.000 1.081 30 L CA 2.296 57.020 54.840 -0.194 0.000 0.752 30 L CB -1.542 40.377 42.059 -0.235 0.000 0.896 30 L HN 0.437 nan 8.230 nan 0.000 0.433 31 S N -1.277 114.151 115.700 -0.453 0.000 2.327 31 S HA -0.094 4.376 4.470 -0.000 0.000 0.213 31 S C 2.010 176.446 174.600 -0.272 0.000 1.032 31 S CA 0.215 58.174 58.200 -0.401 0.000 0.960 31 S CB -0.887 61.988 63.200 -0.542 0.000 0.900 31 S HN 0.152 nan 8.310 nan 0.000 0.469 32 L N 1.194 122.208 121.223 -0.349 0.000 2.010 32 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 32 L C 1.788 178.430 176.870 -0.380 0.000 1.077 32 L CA 1.716 56.273 54.840 -0.470 0.000 0.773 32 L CB -1.149 40.405 42.059 -0.841 0.000 0.892 32 L HN 0.417 nan 8.230 nan 0.000 0.436 33 F N -1.049 118.801 119.950 -0.166 0.000 2.660 33 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 33 F C 1.040 176.786 175.800 -0.091 0.000 1.132 33 F CA -0.482 57.453 58.000 -0.109 0.000 1.372 33 F CB -0.198 38.739 39.000 -0.105 0.000 1.003 33 F HN -0.062 nan 8.300 nan 0.000 0.524 34 K N 0.230 120.649 120.400 0.031 0.000 2.975 34 K HA -0.243 4.077 4.320 -0.000 0.000 0.257 34 K C 0.956 177.553 176.600 -0.004 0.000 1.005 34 K CA 0.170 56.453 56.287 -0.006 0.000 0.738 34 K CB -1.608 30.896 32.500 0.007 0.000 1.236 34 K HN 0.476 nan 8.250 nan 0.000 0.483 35 L N -0.518 120.702 121.223 -0.005 0.000 2.261 35 L HA -0.179 4.160 4.340 -0.000 0.000 0.216 35 L C 2.260 179.115 176.870 -0.025 0.000 1.114 35 L CA 1.901 56.732 54.840 -0.014 0.000 0.777 35 L CB -0.823 41.226 42.059 -0.017 0.000 0.910 35 L HN 0.465 nan 8.230 nan 0.000 0.440 36 T N -4.011 110.522 114.554 -0.035 0.000 3.160 36 T HA -0.055 4.295 4.350 -0.000 0.000 0.257 36 T C 1.046 175.734 174.700 -0.020 0.000 1.147 36 T CA 0.338 62.420 62.100 -0.030 0.000 1.064 36 T CB -0.171 68.669 68.868 -0.047 0.000 0.949 36 T HN 0.377 nan 8.240 nan 0.000 0.526 37 E N 1.686 121.876 120.200 -0.017 0.000 2.336 37 E HA 0.172 4.522 4.350 -0.000 0.000 0.214 37 E C -0.358 176.237 176.600 -0.008 0.000 1.144 37 E CA -0.240 56.154 56.400 -0.010 0.000 1.294 37 E CB 0.271 29.966 29.700 -0.008 0.000 1.263 37 E HN 0.423 nan 8.360 nan 0.000 0.439 38 T N -0.008 114.539 114.554 -0.011 0.000 2.936 38 T HA 0.147 4.497 4.350 -0.000 0.000 0.282 38 T C 0.546 175.239 174.700 -0.011 0.000 1.003 38 T CA -0.671 61.422 62.100 -0.013 0.000 1.005 38 T CB 1.319 70.174 68.868 -0.021 0.000 1.097 38 T HN -0.019 nan 8.240 nan 0.000 0.532 39 D N 0.250 120.644 120.400 -0.011 0.000 2.360 39 D HA 0.071 4.711 4.640 -0.000 0.000 0.210 39 D C 0.449 176.741 176.300 -0.013 0.000 1.047 39 D CA 0.237 54.232 54.000 -0.009 0.000 0.854 39 D CB 0.419 41.215 40.800 -0.006 0.000 0.936 39 D HN 0.271 nan 8.370 nan 0.000 0.514 40 Q N 0.713 120.501 119.800 -0.021 0.000 2.354 40 Q HA 0.142 4.481 4.340 -0.000 0.000 0.244 40 Q C 0.467 176.451 176.000 -0.027 0.000 0.969 40 Q CA -0.096 55.690 55.803 -0.028 0.000 0.885 40 Q CB 1.247 29.958 28.738 -0.045 0.000 1.241 40 Q HN 0.062 nan 8.270 nan 0.000 0.461 41 R N 2.559 123.044 120.500 -0.025 0.000 2.343 41 R HA 0.171 4.511 4.340 -0.000 0.000 0.326 41 R C -0.496 175.789 176.300 -0.025 0.000 1.055 41 R CA 0.037 56.125 56.100 -0.019 0.000 0.961 41 R CB -0.279 30.014 30.300 -0.013 0.000 0.978 41 R HN 0.485 nan 8.270 nan 0.000 0.443 42 I N 4.228 124.787 120.570 -0.018 0.000 2.359 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 42 I C 0.452 176.566 176.117 -0.006 0.000 0.987 42 I CA -0.485 60.805 61.300 -0.018 0.000 1.225 42 I CB 1.925 39.916 38.000 -0.015 0.000 1.366 42 I HN 0.606 nan 8.210 nan 0.000 0.466 43 T N 4.376 118.928 114.554 -0.003 0.000 2.908 43 T HA 0.833 5.183 4.350 -0.000 0.000 0.290 43 T C -0.554 174.153 174.700 0.012 0.000 1.034 43 T CA -0.733 61.371 62.100 0.006 0.000 1.010 43 T CB 2.017 70.888 68.868 0.007 0.000 1.068 43 T HN 0.364 nan 8.240 nan 0.000 0.481 44 I N 0.495 121.078 120.570 0.021 0.000 2.722 44 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 44 I C 0.079 176.214 176.117 0.030 0.000 1.161 44 I CA -1.196 60.122 61.300 0.030 0.000 1.032 44 I CB 2.682 40.710 38.000 0.046 0.000 1.244 44 I HN 0.974 nan 8.210 nan 0.000 0.421 45 G N 5.286 114.105 108.800 0.032 0.000 2.544 45 G HA2 0.738 4.698 3.960 -0.000 0.000 0.313 45 G HA3 0.738 4.698 3.960 -0.000 0.000 0.313 45 G C -1.485 173.438 174.900 0.038 0.000 1.316 45 G CA -0.375 44.742 45.100 0.029 0.000 0.944 45 G HN 0.408 nan 8.290 nan 0.000 0.489 46 L N 2.580 123.825 121.223 0.037 0.000 2.349 46 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 46 L C -0.511 176.377 176.870 0.031 0.000 0.996 46 L CA -0.866 54.000 54.840 0.043 0.000 0.825 46 L CB 1.439 43.526 42.059 0.047 0.000 1.243 46 L HN 0.618 nan 8.230 nan 0.000 0.412 47 N N 3.739 122.460 118.700 0.035 0.000 2.590 47 N HA -0.146 4.594 4.740 -0.000 0.000 0.273 47 N C -1.058 174.464 175.510 0.020 0.000 1.210 47 N CA 0.695 53.763 53.050 0.029 0.000 0.676 47 N CB -0.970 37.530 38.487 0.021 0.000 0.881 47 N HN 0.437 nan 8.380 nan 0.000 0.550 48 L N 0.491 121.726 121.223 0.019 0.000 2.492 48 L HA 0.733 5.073 4.340 -0.000 0.000 0.263 48 L C -1.889 174.980 176.870 -0.001 0.000 1.062 48 L CA -1.764 53.079 54.840 0.006 0.000 0.817 48 L CB 1.140 43.199 42.059 0.000 0.000 1.441 48 L HN 0.070 nan 8.230 nan 0.000 0.493 49 P HA 0.404 nan 4.420 nan 0.000 0.294 49 P C -1.338 175.932 177.300 -0.051 0.000 1.325 49 P CA -0.602 62.477 63.100 -0.035 0.000 0.978 49 P CB 1.947 33.632 31.700 -0.026 0.000 1.288 50 S N -0.872 114.774 115.700 -0.090 0.000 4.641 50 S HA 0.416 4.886 4.470 -0.000 0.000 0.042 50 S C -0.413 174.095 174.600 -0.153 0.000 0.861 50 S CA -0.221 57.926 58.200 -0.089 0.000 0.884 50 S CB -1.746 61.423 63.200 -0.052 0.000 0.439 50 S HN 0.902 nan 8.310 nan 0.000 0.797 51 G N 0.766 109.413 108.800 -0.255 0.000 1.930 51 G HA2 0.379 4.338 3.960 -0.000 0.000 0.286 51 G HA3 0.379 4.338 3.960 -0.000 0.000 0.286 51 G C -0.884 173.679 174.900 -0.561 0.000 2.113 51 G CA -0.643 44.173 45.100 -0.474 0.000 0.875 51 G HN 0.240 nan 8.290 nan 0.000 0.543 52 E N 1.193 121.291 120.200 -0.170 0.000 2.652 52 E HA 0.220 4.570 4.350 -0.000 0.000 0.255 52 E C 0.693 177.381 176.600 0.146 0.000 0.952 52 E CA 0.647 57.045 56.400 -0.003 0.000 0.947 52 E CB 1.221 30.949 29.700 0.046 0.000 0.912 52 E HN 0.719 nan 8.360 nan 0.000 0.489 53 M N 1.564 121.225 119.600 0.102 0.000 1.359 53 M HA 0.045 4.525 4.480 -0.000 0.000 0.169 53 M C 0.356 176.698 176.300 0.070 0.000 0.883 53 M CA 1.688 57.067 55.300 0.132 0.000 0.612 53 M CB -0.411 32.342 32.600 0.255 0.000 1.675 53 M HN 0.545 nan 8.290 nan 0.000 0.649 54 G N 0.650 109.482 108.800 0.053 0.000 2.060 54 G HA2 0.310 4.270 3.960 -0.000 0.000 0.060 54 G HA3 0.310 4.270 3.960 -0.000 0.000 0.060 54 G C -1.630 173.288 174.900 0.030 0.000 0.724 54 G CA -0.218 44.901 45.100 0.032 0.000 1.129 54 G HN 0.551 nan 8.290 nan 0.000 0.374 55 R N 1.178 121.703 120.500 0.042 0.000 2.404 55 R HA 0.823 5.163 4.340 -0.000 0.000 0.291 55 R C -0.158 176.187 176.300 0.075 0.000 1.025 55 R CA -0.384 55.742 56.100 0.043 0.000 0.991 55 R CB 1.029 31.351 30.300 0.037 0.000 1.053 55 R HN 0.852 nan 8.270 nan 0.000 0.479 56 K N -0.967 119.475 120.400 0.069 0.000 2.428 56 K HA 0.609 4.928 4.320 -0.000 0.000 0.279 56 K C -1.270 175.377 176.600 0.077 0.000 1.041 56 K CA -0.900 55.452 56.287 0.108 0.000 0.887 56 K CB 0.780 33.390 32.500 0.184 0.000 1.535 56 K HN 0.350 nan 8.250 nan 0.000 0.417 57 D N -0.511 119.943 120.400 0.091 0.000 2.423 57 D HA 0.609 5.249 4.640 -0.000 0.000 0.235 57 D C -1.088 175.254 176.300 0.070 0.000 1.011 57 D CA -0.521 53.523 54.000 0.073 0.000 0.963 57 D CB 2.100 42.949 40.800 0.082 0.000 1.349 57 D HN 0.516 nan 8.370 nan 0.000 0.508 58 L N 0.460 121.715 121.223 0.054 0.000 2.482 58 L HA 0.563 4.903 4.340 -0.000 0.000 0.263 58 L C -1.790 175.101 176.870 0.036 0.000 0.957 58 L CA -0.489 54.377 54.840 0.043 0.000 0.836 58 L CB 1.625 43.702 42.059 0.030 0.000 1.324 58 L HN 0.342 nan 8.230 nan 0.000 0.406 59 I N 4.509 125.095 120.570 0.028 0.000 2.447 59 I HA 0.410 4.579 4.170 -0.000 0.000 0.287 59 I C -0.791 175.326 176.117 -0.000 0.000 1.023 59 I CA -0.589 60.720 61.300 0.015 0.000 1.083 59 I CB 1.833 39.840 38.000 0.012 0.000 1.245 59 I HN 0.482 nan 8.210 nan 0.000 0.434 60 K N 7.626 128.021 120.400 -0.008 0.000 2.339 60 K HA 0.652 4.972 4.320 -0.000 0.000 0.264 60 K C -1.043 175.531 176.600 -0.043 0.000 0.986 60 K CA -0.503 55.770 56.287 -0.025 0.000 0.866 60 K CB 1.991 34.482 32.500 -0.015 0.000 1.103 60 K HN 0.475 nan 8.250 nan 0.000 0.441 61 I N 3.227 123.753 120.570 -0.073 0.000 2.389 61 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 61 I C 0.291 176.320 176.117 -0.148 0.000 0.999 61 I CA -0.709 60.538 61.300 -0.090 0.000 1.129 61 I CB 1.418 39.364 38.000 -0.090 0.000 1.288 61 I HN 0.570 nan 8.210 nan 0.000 0.444 62 E N 5.352 125.472 120.200 -0.134 0.000 2.222 62 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 62 E C -0.396 176.084 176.600 -0.201 0.000 0.982 62 E CA -0.755 55.532 56.400 -0.188 0.000 0.842 62 E CB 0.895 30.519 29.700 -0.126 0.000 1.144 62 E HN 0.571 nan 8.360 nan 0.000 0.397 63 N N -0.464 118.065 118.700 -0.285 0.000 2.741 63 N HA -0.132 4.608 4.740 -0.000 0.000 0.251 63 N C -1.165 174.219 175.510 -0.210 0.000 1.112 63 N CA 1.558 54.474 53.050 -0.223 0.000 0.750 63 N CB -1.602 36.829 38.487 -0.094 0.000 1.119 63 N HN 0.636 nan 8.380 nan 0.000 0.561 64 T N 0.116 114.463 114.554 -0.345 0.000 2.886 64 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 64 T C -0.552 173.946 174.700 -0.337 0.000 1.012 64 T CA -0.418 61.567 62.100 -0.191 0.000 0.982 64 T CB 1.451 70.251 68.868 -0.113 0.000 1.018 64 T HN 0.056 nan 8.240 nan 0.000 0.451 65 F N 1.265 121.200 119.950 -0.024 0.000 2.576 65 F HA 0.605 5.132 4.527 -0.000 0.000 0.313 65 F C -0.374 175.408 175.800 -0.030 0.000 1.078 65 F CA -1.227 56.757 58.000 -0.027 0.000 0.921 65 F CB 1.500 40.484 39.000 -0.026 0.000 1.232 65 F HN 0.203 nan 8.300 nan 0.000 0.459 66 L N 1.953 123.267 121.223 0.152 0.000 2.307 66 L HA 0.452 4.791 4.340 -0.000 0.000 0.282 66 L C 0.032 176.925 176.870 0.039 0.000 1.051 66 L CA -0.655 54.218 54.840 0.056 0.000 0.804 66 L CB 1.487 43.549 42.059 0.005 0.000 1.197 66 L HN 0.601 nan 8.230 nan 0.000 0.431 67 S N 1.380 117.088 115.700 0.014 0.000 2.572 67 S HA 0.019 4.489 4.470 -0.000 0.000 0.279 67 S C 0.861 175.454 174.600 -0.012 0.000 1.341 67 S CA -0.700 57.500 58.200 0.000 0.000 1.043 67 S CB 1.144 64.342 63.200 -0.004 0.000 0.887 67 S HN 0.624 nan 8.310 nan 0.000 0.516 68 E N 2.372 122.565 120.200 -0.012 0.000 2.196 68 E HA -0.308 4.042 4.350 -0.000 0.000 0.222 68 E C 1.324 177.913 176.600 -0.019 0.000 1.072 68 E CA 2.505 58.896 56.400 -0.014 0.000 0.902 68 E CB -0.633 29.059 29.700 -0.012 0.000 0.780 68 E HN 0.891 nan 8.360 nan 0.000 0.467 69 D N -0.059 120.330 120.400 -0.019 0.000 2.183 69 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 69 D C 1.761 178.032 176.300 -0.049 0.000 0.969 69 D CA 0.876 54.863 54.000 -0.021 0.000 0.842 69 D CB -0.357 40.438 40.800 -0.008 0.000 0.957 69 D HN 0.213 nan 8.370 nan 0.000 0.484 70 Q N 0.448 120.208 119.800 -0.066 0.000 2.124 70 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 70 Q C 2.334 178.235 176.000 -0.165 0.000 0.977 70 Q CA 0.959 56.683 55.803 -0.132 0.000 0.850 70 Q CB -0.044 28.632 28.738 -0.103 0.000 0.901 70 Q HN 0.235 nan 8.270 nan 0.000 0.429 71 V N 1.518 121.377 119.914 -0.091 0.000 2.255 71 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 71 V C 1.378 177.431 176.094 -0.067 0.000 1.051 71 V CA 2.209 64.467 62.300 -0.069 0.000 1.018 71 V CB -0.480 31.325 31.823 -0.030 0.000 0.641 71 V HN 0.327 nan 8.190 nan 0.000 0.445 72 D N -0.907 119.464 120.400 -0.048 0.000 2.218 72 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 72 D C 2.328 178.620 176.300 -0.014 0.000 0.976 72 D CA 0.580 54.567 54.000 -0.022 0.000 0.853 72 D CB -0.231 40.564 40.800 -0.009 0.000 0.939 72 D HN 0.341 nan 8.370 nan 0.000 0.481 73 Q N 0.047 119.804 119.800 -0.072 0.000 2.135 73 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 73 Q C 2.344 178.365 176.000 0.036 0.000 0.981 73 Q CA 0.726 56.492 55.803 -0.062 0.000 0.856 73 Q CB -0.342 28.175 28.738 -0.368 0.000 0.902 73 Q HN 0.436 nan 8.270 nan 0.000 0.425 74 L N -0.229 120.946 121.223 -0.080 0.000 2.275 74 L HA -0.073 4.266 4.340 -0.000 0.000 0.215 74 L C 2.348 179.339 176.870 0.201 0.000 1.119 74 L CA 0.702 55.607 54.840 0.108 0.000 0.790 74 L CB -0.844 41.225 42.059 0.016 0.000 0.919 74 L HN 0.037 nan 8.230 nan 0.000 0.443 75 A N 0.593 123.475 122.820 0.105 0.000 2.024 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 75 A C 2.320 179.920 177.584 0.028 0.000 1.164 75 A CA 1.427 53.499 52.037 0.058 0.000 0.643 75 A CB -0.556 18.458 19.000 0.023 0.000 0.806 75 A HN 0.425 nan 8.150 nan 0.000 0.451 76 L N -2.321 118.900 121.223 -0.004 0.000 2.217 76 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 76 L C 2.290 178.950 176.870 -0.349 0.000 1.107 76 L CA 1.116 55.825 54.840 -0.218 0.000 0.783 76 L CB -0.302 41.518 42.059 -0.399 0.000 0.919 76 L HN 0.566 nan 8.230 nan 0.000 0.442 77 Y N -1.081 119.283 120.300 0.107 0.000 2.284 77 Y HA 0.153 4.703 4.550 -0.000 0.000 0.293 77 Y C 2.238 178.180 175.900 0.071 0.000 1.140 77 Y CA 0.601 58.757 58.100 0.094 0.000 1.153 77 Y CB -0.344 38.195 38.460 0.132 0.000 1.114 77 Y HN -0.054 nan 8.280 nan 0.000 0.521 78 A N 0.820 123.785 122.820 0.240 0.000 2.379 78 A HA 0.206 4.526 4.320 -0.000 0.000 0.236 78 A C -1.124 176.499 177.584 0.065 0.000 1.272 78 A CA -0.495 51.624 52.037 0.137 0.000 0.886 78 A CB -1.254 17.828 19.000 0.137 0.000 0.962 78 A HN 0.226 nan 8.150 nan 0.000 0.504 79 P HA -0.265 nan 4.420 nan 0.000 0.220 79 P C 1.141 178.436 177.300 -0.009 0.000 1.142 79 P CA 1.403 64.510 63.100 0.012 0.000 0.801 79 P CB 0.057 31.755 31.700 -0.002 0.000 0.764 80 Q N -0.231 119.550 119.800 -0.032 0.000 2.354 80 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 80 Q C 0.705 176.671 176.000 -0.056 0.000 0.933 80 Q CA -0.015 55.743 55.803 -0.076 0.000 0.901 80 Q CB -0.148 28.489 28.738 -0.168 0.000 1.007 80 Q HN 0.103 nan 8.270 nan 0.000 0.495 81 A N 1.124 123.937 122.820 -0.012 0.000 2.565 81 A HA 0.145 4.464 4.320 -0.000 0.000 0.237 81 A C -0.243 177.362 177.584 0.035 0.000 1.053 81 A CA 0.481 52.536 52.037 0.030 0.000 0.755 81 A CB 0.297 19.325 19.000 0.046 0.000 0.980 81 A HN 0.283 nan 8.150 nan 0.000 0.506 82 T N 2.151 116.739 114.554 0.057 0.000 2.797 82 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 82 T C -0.321 174.407 174.700 0.045 0.000 0.991 82 T CA -0.383 61.746 62.100 0.049 0.000 0.979 82 T CB 1.348 70.254 68.868 0.063 0.000 0.943 82 T HN 0.451 nan 8.240 nan 0.000 0.444 83 V N 4.875 124.810 119.914 0.036 0.000 2.259 83 V HA 0.285 4.404 4.120 -0.000 0.000 0.267 83 V C 0.079 176.201 176.094 0.048 0.000 1.051 83 V CA -1.116 61.205 62.300 0.035 0.000 0.830 83 V CB -0.015 31.822 31.823 0.023 0.000 1.080 83 V HN 0.764 nan 8.190 nan 0.000 0.467 84 N N 4.047 122.779 118.700 0.052 0.000 2.430 84 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 84 N C -0.028 175.541 175.510 0.099 0.000 1.100 84 N CA -0.349 52.739 53.050 0.063 0.000 0.961 84 N CB 1.695 40.214 38.487 0.052 0.000 1.075 84 N HN 0.533 nan 8.380 nan 0.000 0.478 85 R N 3.061 123.639 120.500 0.129 0.000 2.196 85 R HA 0.388 4.728 4.340 -0.000 0.000 0.340 85 R C -0.667 175.775 176.300 0.236 0.000 1.043 85 R CA -0.244 56.009 56.100 0.255 0.000 0.883 85 R CB 0.223 30.602 30.300 0.131 0.000 1.078 85 R HN 0.524 nan 8.270 nan 0.000 0.462 86 I N 3.467 124.223 120.570 0.310 0.000 2.378 86 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 86 I C -0.716 175.525 176.117 0.206 0.000 0.992 86 I CA -0.541 60.856 61.300 0.161 0.000 1.154 86 I CB 2.002 40.025 38.000 0.039 0.000 1.315 86 I HN 0.649 nan 8.210 nan 0.000 0.448 87 D N 4.260 124.719 120.400 0.098 0.000 2.780 87 D HA 0.283 4.923 4.640 -0.000 0.000 0.242 87 D C -0.158 176.103 176.300 -0.064 0.000 1.135 87 D CA -0.430 53.603 54.000 0.054 0.000 0.859 87 D CB 1.153 41.979 40.800 0.043 0.000 1.530 87 D HN 0.466 nan 8.370 nan 0.000 0.493 88 N N 2.961 121.555 118.700 -0.176 0.000 2.689 88 N HA -0.317 4.422 4.740 -0.000 0.000 0.263 88 N C -0.594 174.713 175.510 -0.339 0.000 0.987 88 N CA 0.844 53.706 53.050 -0.312 0.000 0.782 88 N CB -0.620 37.811 38.487 -0.092 0.000 0.903 88 N HN 0.583 nan 8.380 nan 0.000 0.547 89 Y N -4.192 116.127 120.300 0.031 0.000 4.893 89 Y HA -0.328 4.222 4.550 -0.000 0.000 0.257 89 Y C 0.528 176.443 175.900 0.025 0.000 0.958 89 Y CA 1.405 59.519 58.100 0.023 0.000 1.897 89 Y CB -1.356 37.113 38.460 0.015 0.000 1.352 89 Y HN 0.342 nan 8.280 nan 0.000 0.499 90 E N -0.312 119.925 120.200 0.062 0.000 2.256 90 E HA 0.578 4.927 4.350 -0.000 0.000 0.267 90 E C -0.372 176.254 176.600 0.042 0.000 0.892 90 E CA -1.004 55.433 56.400 0.062 0.000 0.775 90 E CB 2.062 31.799 29.700 0.060 0.000 1.207 90 E HN -0.126 nan 8.360 nan 0.000 0.420 91 V N 2.923 122.865 119.914 0.046 0.000 2.359 91 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 91 V C 1.328 177.443 176.094 0.035 0.000 1.091 91 V CA 0.175 62.503 62.300 0.046 0.000 1.103 91 V CB 0.398 32.246 31.823 0.043 0.000 1.176 91 V HN 0.477 nan 8.190 nan 0.000 0.488 92 V N 4.676 124.610 119.914 0.033 0.000 3.630 92 V HA 0.452 4.572 4.120 -0.000 0.000 0.273 92 V C 0.991 177.087 176.094 0.004 0.000 1.248 92 V CA 1.271 63.578 62.300 0.011 0.000 1.170 92 V CB -0.282 31.538 31.823 -0.004 0.000 0.899 92 V HN 0.940 nan 8.190 nan 0.000 0.457 93 G N 0.028 108.840 108.800 0.019 0.000 2.596 93 G HA2 0.440 4.400 3.960 -0.000 0.000 0.296 93 G HA3 0.440 4.400 3.960 -0.000 0.000 0.296 93 G C -1.507 173.409 174.900 0.027 0.000 1.513 93 G CA -0.789 44.318 45.100 0.012 0.000 0.851 93 G HN 0.107 nan 8.290 nan 0.000 0.548 94 K N 1.182 121.594 120.400 0.021 0.000 2.579 94 K HA 0.603 4.923 4.320 -0.000 0.000 0.250 94 K C -0.587 176.025 176.600 0.020 0.000 0.952 94 K CA -0.570 55.733 56.287 0.027 0.000 0.857 94 K CB 2.002 34.519 32.500 0.028 0.000 1.123 94 K HN 0.496 nan 8.250 nan 0.000 0.433 95 S N 1.884 117.596 115.700 0.021 0.000 2.681 95 S HA 0.527 4.997 4.470 -0.000 0.000 0.299 95 S C -0.484 174.125 174.600 0.014 0.000 1.113 95 S CA -1.043 57.164 58.200 0.013 0.000 1.013 95 S CB 1.586 64.792 63.200 0.010 0.000 1.076 95 S HN 0.382 nan 8.310 nan 0.000 0.534 96 R N 1.849 122.353 120.500 0.008 0.000 2.561 96 R HA 0.421 4.761 4.340 -0.000 0.000 0.297 96 R C -2.942 173.359 176.300 0.002 0.000 0.969 96 R CA -2.326 53.778 56.100 0.007 0.000 0.879 96 R CB 1.542 31.845 30.300 0.004 0.000 1.178 96 R HN 0.467 nan 8.270 nan 0.000 0.445 97 P HA -0.054 nan 4.420 nan 0.000 0.261 97 P C -0.719 176.581 177.300 -0.000 0.000 1.173 97 P CA 0.480 63.581 63.100 0.002 0.000 0.760 97 P CB 0.535 32.242 31.700 0.013 0.000 0.783 98 S N 2.307 118.006 115.700 -0.002 0.000 2.632 98 S HA 0.476 4.945 4.470 -0.000 0.000 0.289 98 S C -0.402 174.196 174.600 -0.004 0.000 1.115 98 S CA -1.105 57.092 58.200 -0.005 0.000 0.889 98 S CB 1.021 64.218 63.200 -0.006 0.000 1.116 98 S HN 0.243 nan 8.310 nan 0.000 0.486 99 L N 3.617 124.834 121.223 -0.009 0.000 2.477 99 L HA 0.360 4.699 4.340 -0.000 0.000 0.272 99 L C -1.770 175.102 176.870 0.003 0.000 1.157 99 L CA -1.046 53.790 54.840 -0.007 0.000 0.889 99 L CB -0.231 41.814 42.059 -0.022 0.000 1.158 99 L HN 0.543 nan 8.230 nan 0.000 0.473 100 P HA 0.146 nan 4.420 nan 0.000 0.277 100 P C -0.389 176.926 177.300 0.025 0.000 1.271 100 P CA -0.366 62.747 63.100 0.022 0.000 0.795 100 P CB 0.622 32.342 31.700 0.035 0.000 1.101 101 E N 0.067 120.283 120.200 0.026 0.000 2.474 101 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 101 E C 0.252 176.880 176.600 0.047 0.000 1.039 101 E CA 0.131 56.548 56.400 0.028 0.000 0.881 101 E CB 0.558 30.268 29.700 0.016 0.000 0.970 101 E HN 0.413 nan 8.360 nan 0.000 0.486 102 R N 0.389 120.926 120.500 0.062 0.000 2.584 102 R HA 0.501 4.841 4.340 -0.000 0.000 0.276 102 R C -1.451 174.920 176.300 0.119 0.000 1.046 102 R CA -0.510 55.642 56.100 0.087 0.000 0.906 102 R CB 1.365 31.699 30.300 0.058 0.000 1.215 102 R HN 0.011 nan 8.270 nan 0.000 0.449 103 I N 3.688 124.364 120.570 0.177 0.000 2.502 103 I HA 0.234 4.404 4.170 -0.000 0.000 0.276 103 I C -0.791 175.470 176.117 0.240 0.000 1.057 103 I CA -0.779 60.646 61.300 0.209 0.000 1.163 103 I CB 1.460 39.587 38.000 0.211 0.000 1.288 103 I HN 0.511 nan 8.210 nan 0.000 0.479 104 D N 4.662 125.178 120.400 0.193 0.000 2.372 104 D HA 0.161 4.800 4.640 -0.000 0.000 0.243 104 D C 1.044 177.456 176.300 0.187 0.000 1.121 104 D CA 0.505 54.611 54.000 0.177 0.000 0.898 104 D CB 0.532 41.409 40.800 0.128 0.000 1.202 104 D HN 0.450 nan 8.370 nan 0.000 0.428 105 N N 0.311 119.110 118.700 0.164 0.000 2.946 105 N HA -0.223 4.517 4.740 -0.000 0.000 0.223 105 N C 0.792 176.354 175.510 0.087 0.000 0.850 105 N CA 0.756 53.879 53.050 0.120 0.000 1.057 105 N CB -0.558 37.989 38.487 0.099 0.000 1.020 105 N HN 0.258 nan 8.380 nan 0.000 0.616 106 V N 0.779 120.750 119.914 0.094 0.000 3.565 106 V HA 0.236 4.356 4.120 -0.000 0.000 0.260 106 V C 0.777 176.876 176.094 0.008 0.000 1.231 106 V CA 0.575 62.869 62.300 -0.011 0.000 1.100 106 V CB 0.276 32.068 31.823 -0.052 0.000 0.807 106 V HN 0.099 nan 8.190 nan 0.000 0.454 107 L N -0.721 120.540 121.223 0.064 0.000 2.322 107 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 107 L C -0.780 176.139 176.870 0.082 0.000 1.012 107 L CA -0.758 54.067 54.840 -0.025 0.000 0.815 107 L CB 2.016 43.898 42.059 -0.295 0.000 1.295 107 L HN -0.273 nan 8.230 nan 0.000 0.438 108 V N 0.838 120.766 119.914 0.023 0.000 2.378 108 V HA 0.141 4.260 4.120 -0.000 0.000 0.288 108 V C -0.079 176.094 176.094 0.132 0.000 1.016 108 V CA -0.769 61.604 62.300 0.121 0.000 0.840 108 V CB 1.645 33.526 31.823 0.097 0.000 0.994 108 V HN 0.922 nan 8.190 nan 0.000 0.431 109 C N 8.675 128.179 119.300 0.341 0.000 2.523 109 C HA 0.097 4.557 4.460 -0.000 0.000 0.406 109 C C -0.351 174.685 174.990 0.077 0.000 1.449 109 C CA -0.490 58.762 59.018 0.391 0.000 1.588 109 C CB 0.161 28.075 27.740 0.291 0.000 2.514 109 C HN 0.817 nan 8.230 nan 0.000 0.606 110 P HA -0.095 nan 4.420 nan 0.000 0.219 110 P C 0.138 177.277 177.300 -0.268 0.000 1.146 110 P CA 1.108 63.900 63.100 -0.515 0.000 0.808 110 P CB -0.149 30.873 31.700 -1.129 0.000 0.779 111 N N -0.395 118.242 118.700 -0.105 0.000 2.416 111 N HA -0.012 4.727 4.740 -0.000 0.000 0.265 111 N C 0.751 176.362 175.510 0.169 0.000 1.195 111 N CA 0.369 53.508 53.050 0.147 0.000 0.943 111 N CB 0.095 38.799 38.487 0.361 0.000 1.115 111 N HN -0.084 nan 8.380 nan 0.000 0.481 112 S N 2.864 118.586 115.700 0.037 0.000 2.442 112 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 112 S C 1.269 175.874 174.600 0.009 0.000 1.007 112 S CA 0.803 58.958 58.200 -0.074 0.000 0.965 112 S CB -0.154 62.998 63.200 -0.080 0.000 0.773 112 S HN 0.700 nan 8.310 nan 0.000 0.504 113 N N 0.429 119.179 118.700 0.084 0.000 2.270 113 N HA 0.116 4.855 4.740 -0.000 0.000 0.198 113 N C -0.063 175.524 175.510 0.128 0.000 1.117 113 N CA -0.301 52.802 53.050 0.088 0.000 0.845 113 N CB 0.051 38.578 38.487 0.068 0.000 0.980 113 N HN 0.457 nan 8.380 nan 0.000 0.486 114 C N 0.082 119.502 119.300 0.200 0.000 2.644 114 C HA 0.235 4.695 4.460 -0.000 0.000 0.417 114 C C 2.138 177.189 174.990 0.103 0.000 1.304 114 C CA -0.731 58.376 59.018 0.148 0.000 2.035 114 C CB -0.847 26.981 27.740 0.146 0.000 2.673 114 C HN 0.493 nan 8.230 nan 0.000 0.602 115 I N 4.361 124.927 120.570 -0.008 0.000 2.830 115 I HA -0.066 4.104 4.170 -0.000 0.000 0.263 115 I C 2.453 178.444 176.117 -0.210 0.000 1.230 115 I CA 2.020 63.276 61.300 -0.073 0.000 1.480 115 I CB -0.141 37.812 38.000 -0.077 0.000 1.095 115 I HN 0.912 nan 8.210 nan 0.000 0.455 116 S N -0.913 114.559 115.700 -0.380 0.000 2.420 116 S HA -0.292 4.178 4.470 -0.000 0.000 0.237 116 S C 1.881 176.258 174.600 -0.371 0.000 1.023 116 S CA 1.611 59.498 58.200 -0.523 0.000 0.991 116 S CB -1.077 61.811 63.200 -0.520 0.000 0.792 116 S HN 0.645 nan 8.310 nan 0.000 0.488 117 H N 2.010 121.026 119.070 -0.091 0.000 2.276 117 H HA 0.240 4.795 4.556 -0.000 0.000 0.301 117 H C 2.594 177.890 175.328 -0.054 0.000 1.073 117 H CA 1.316 57.333 56.048 -0.052 0.000 1.311 117 H CB -0.479 29.263 29.762 -0.032 0.000 1.379 117 H HN 0.543 nan 8.280 nan 0.000 0.494 118 A N 0.616 123.480 122.820 0.074 0.000 2.172 118 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 118 A C 0.597 178.172 177.584 -0.015 0.000 1.154 118 A CA 0.912 52.963 52.037 0.024 0.000 0.701 118 A CB 0.068 19.076 19.000 0.013 0.000 0.789 118 A HN 0.300 nan 8.150 nan 0.000 0.465 119 E N -0.579 119.588 120.200 -0.055 0.000 2.299 119 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 119 E C -2.496 174.064 176.600 -0.067 0.000 0.911 119 E CA -2.195 54.163 56.400 -0.071 0.000 0.789 119 E CB 0.790 30.422 29.700 -0.114 0.000 1.246 119 E HN -0.006 nan 8.360 nan 0.000 0.427 120 P HA 0.001 nan 4.420 nan 0.000 0.271 120 P C -0.013 177.269 177.300 -0.030 0.000 1.601 120 P CA 0.286 63.369 63.100 -0.029 0.000 0.856 120 P CB -0.553 31.138 31.700 -0.014 0.000 1.820 121 V N -3.183 116.693 119.914 -0.062 0.000 2.769 121 V HA 0.593 4.712 4.120 -0.000 0.000 0.312 121 V C 0.018 176.101 176.094 -0.019 0.000 1.061 121 V CA -0.976 61.301 62.300 -0.039 0.000 0.931 121 V CB 1.951 33.699 31.823 -0.125 0.000 1.010 121 V HN -0.013 nan 8.190 nan 0.000 0.433 122 S N 2.955 118.682 115.700 0.046 0.000 2.565 122 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 122 S C 0.549 175.216 174.600 0.112 0.000 1.309 122 S CA -0.261 57.980 58.200 0.067 0.000 1.043 122 S CB 0.918 64.164 63.200 0.077 0.000 0.939 122 S HN 1.275 nan 8.310 nan 0.000 0.504 123 S N 1.943 117.712 115.700 0.114 0.000 2.584 123 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 123 S C 0.053 174.756 174.600 0.171 0.000 1.346 123 S CA -0.698 57.598 58.200 0.161 0.000 1.018 123 S CB 0.930 64.278 63.200 0.247 0.000 0.899 123 S HN 0.645 nan 8.310 nan 0.000 0.542 124 S N 0.400 116.142 115.700 0.069 0.000 2.543 124 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 124 S C -1.913 172.585 174.600 -0.170 0.000 1.152 124 S CA -0.739 57.496 58.200 0.057 0.000 0.910 124 S CB 0.357 63.555 63.200 -0.004 0.000 1.105 124 S HN 0.565 nan 8.310 nan 0.000 0.465 125 F N 1.921 121.911 119.950 0.065 0.000 2.576 125 F HA 0.761 5.287 4.527 -0.000 0.000 0.313 125 F C 0.324 176.149 175.800 0.042 0.000 1.078 125 F CA -0.599 57.442 58.000 0.068 0.000 0.921 125 F CB 2.120 41.177 39.000 0.096 0.000 1.232 125 F HN 0.707 nan 8.300 nan 0.000 0.459 126 A N 2.566 125.480 122.820 0.157 0.000 2.260 126 A HA 0.689 5.009 4.320 -0.000 0.000 0.308 126 A C -0.902 176.756 177.584 0.124 0.000 1.254 126 A CA -0.553 51.542 52.037 0.098 0.000 0.874 126 A CB 0.240 19.262 19.000 0.036 0.000 1.153 126 A HN 0.519 nan 8.150 nan 0.000 0.527 127 V N 3.646 123.615 119.914 0.093 0.000 2.567 127 V HA 0.695 4.815 4.120 -0.000 0.000 0.289 127 V C 0.446 176.557 176.094 0.029 0.000 1.049 127 V CA -0.289 62.050 62.300 0.064 0.000 0.969 127 V CB 0.841 32.691 31.823 0.044 0.000 0.995 127 V HN 1.143 nan 8.190 nan 0.000 0.471 128 R N 2.565 123.072 120.500 0.012 0.000 2.752 128 R HA 0.826 5.165 4.340 -0.000 0.000 0.271 128 R C -0.776 175.511 176.300 -0.023 0.000 1.026 128 R CA -0.981 55.117 56.100 -0.004 0.000 0.901 128 R CB 1.290 31.590 30.300 0.000 0.000 1.243 128 R HN 0.446 nan 8.270 nan 0.000 0.463 129 K N -0.178 120.207 120.400 -0.024 0.000 1.804 129 K HA -0.108 4.212 4.320 -0.000 0.000 0.814 129 K C -1.485 175.089 176.600 -0.044 0.000 2.081 129 K CA 1.081 57.350 56.287 -0.030 0.000 1.325 129 K CB -0.413 32.068 32.500 -0.032 0.000 2.487 129 K HN 0.878 nan 8.250 nan 0.000 0.272 130 R N -0.768 119.701 120.500 -0.051 0.000 2.753 130 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 130 R C 0.118 176.384 176.300 -0.057 0.000 1.034 130 R CA 0.491 56.556 56.100 -0.059 0.000 0.869 130 R CB 0.759 31.035 30.300 -0.039 0.000 1.264 130 R HN 1.338 nan 8.270 nan 0.000 0.481 131 A N 1.886 124.669 122.820 -0.062 0.000 1.283 131 A HA -0.490 3.830 4.320 -0.000 0.000 0.229 131 A C 1.021 178.579 177.584 -0.043 0.000 0.488 131 A CA 2.762 54.771 52.037 -0.046 0.000 1.094 131 A CB -2.385 16.599 19.000 -0.028 0.000 1.470 131 A HN 0.963 nan 8.150 nan 0.000 0.723 132 N N 0.664 119.344 118.700 -0.033 0.000 2.047 132 N HA 0.253 4.993 4.740 -0.000 0.000 0.193 132 N C 0.552 176.059 175.510 -0.004 0.000 1.055 132 N CA 1.757 54.800 53.050 -0.013 0.000 0.847 132 N CB -0.180 38.303 38.487 -0.007 0.000 1.038 132 N HN 0.916 nan 8.380 nan 0.000 0.427 133 D N -1.427 118.957 120.400 -0.028 0.000 2.934 133 D HA 0.427 5.067 4.640 -0.000 0.000 0.230 133 D C -1.604 174.631 176.300 -0.108 0.000 1.204 133 D CA -0.603 53.392 54.000 -0.009 0.000 0.873 133 D CB 1.454 42.277 40.800 0.038 0.000 1.645 133 D HN 0.229 nan 8.370 nan 0.000 0.502 134 I N 2.365 122.781 120.570 -0.257 0.000 2.362 134 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 134 I C -0.081 176.013 176.117 -0.039 0.000 0.994 134 I CA -0.900 60.250 61.300 -0.249 0.000 1.158 134 I CB 1.852 39.533 38.000 -0.531 0.000 1.315 134 I HN 0.496 nan 8.210 nan 0.000 0.451 135 A N 8.155 130.978 122.820 0.005 0.000 2.260 135 A HA 0.748 5.068 4.320 -0.000 0.000 0.308 135 A C -0.630 177.006 177.584 0.085 0.000 1.254 135 A CA -0.416 51.656 52.037 0.059 0.000 0.874 135 A CB 0.396 19.415 19.000 0.031 0.000 1.153 135 A HN 0.700 nan 8.150 nan 0.000 0.527 136 L N 3.017 124.332 121.223 0.153 0.000 2.298 136 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 136 L C 0.184 177.290 176.870 0.395 0.000 1.013 136 L CA -0.428 54.566 54.840 0.255 0.000 0.824 136 L CB 1.575 43.733 42.059 0.166 0.000 1.221 136 L HN 0.758 nan 8.230 nan 0.000 0.418 137 K N 2.853 123.439 120.400 0.311 0.000 2.213 137 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 137 K C -0.618 176.014 176.600 0.052 0.000 1.002 137 K CA -0.527 55.860 56.287 0.167 0.000 0.868 137 K CB 1.626 34.147 32.500 0.035 0.000 1.093 137 K HN 0.616 nan 8.250 nan 0.000 0.454 138 C N 4.873 124.130 119.300 -0.071 0.000 2.653 138 C HA 0.065 4.525 4.460 -0.000 0.000 0.421 138 C C 1.920 176.746 174.990 -0.274 0.000 1.334 138 C CA -0.066 58.713 59.018 -0.399 0.000 1.885 138 C CB -0.107 27.549 27.740 -0.140 0.000 2.645 138 C HN 1.108 nan 8.230 nan 0.000 0.601 139 K N 2.805 122.976 120.400 -0.382 0.000 2.063 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 139 K C 0.889 177.223 176.600 -0.443 0.000 1.048 139 K CA 2.226 58.262 56.287 -0.418 0.000 0.928 139 K CB -0.116 32.029 32.500 -0.592 0.000 0.713 139 K HN 0.889 nan 8.250 nan 0.000 0.442 140 Y N -0.206 120.005 120.300 -0.147 0.000 2.222 140 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 140 Y C 2.708 178.575 175.900 -0.056 0.000 1.123 140 Y CA 0.799 58.845 58.100 -0.090 0.000 1.120 140 Y CB -0.629 37.777 38.460 -0.090 0.000 1.060 140 Y HN 0.316 nan 8.280 nan 0.000 0.508 141 C N 0.288 119.669 119.300 0.135 0.000 2.491 141 C HA 0.111 4.571 4.460 -0.000 0.000 0.277 141 C C 0.996 176.010 174.990 0.039 0.000 1.455 141 C CA 0.080 59.155 59.018 0.096 0.000 1.758 141 C CB -1.562 26.260 27.740 0.138 0.000 1.745 141 C HN 0.695 nan 8.230 nan 0.000 0.558 142 E N -0.246 119.950 120.200 -0.008 0.000 2.971 142 E HA -0.195 4.155 4.350 -0.000 0.000 0.271 142 E C -0.279 176.287 176.600 -0.055 0.000 1.053 142 E CA 0.862 57.236 56.400 -0.044 0.000 0.817 142 E CB -0.739 28.936 29.700 -0.042 0.000 1.410 142 E HN 0.717 nan 8.360 nan 0.000 0.445 143 K N 1.021 121.392 120.400 -0.049 0.000 2.144 143 K HA 0.319 4.638 4.320 -0.000 0.000 0.270 143 K C 0.108 176.452 176.600 -0.427 0.000 1.005 143 K CA -0.153 56.010 56.287 -0.207 0.000 0.932 143 K CB 1.231 33.655 32.500 -0.126 0.000 1.021 143 K HN 0.123 nan 8.250 nan 0.000 0.462 144 E N 1.644 121.491 120.200 -0.589 0.000 2.191 144 E HA 0.458 4.807 4.350 -0.000 0.000 0.274 144 E C -1.267 174.879 176.600 -0.756 0.000 0.948 144 E CA -0.511 55.608 56.400 -0.468 0.000 0.802 144 E CB 0.794 30.368 29.700 -0.209 0.000 1.137 144 E HN 0.285 nan 8.360 nan 0.000 0.397 145 F N 0.893 120.916 119.950 0.122 0.000 2.599 145 F HA 0.283 4.810 4.527 0.000 0.000 0.311 145 F C 0.248 176.093 175.800 0.076 0.000 1.076 145 F CA -1.057 56.997 58.000 0.090 0.000 0.937 145 F CB 2.041 41.097 39.000 0.094 0.000 1.282 145 F HN 0.271 nan 8.300 nan 0.000 0.460 146 S N 1.112 116.952 115.700 0.233 0.000 2.549 146 S HA 0.033 4.503 4.470 -0.000 0.000 0.279 146 S C 1.397 176.103 174.600 0.177 0.000 1.321 146 S CA -0.495 57.817 58.200 0.187 0.000 1.054 146 S CB 0.235 63.514 63.200 0.132 0.000 0.899 146 S HN 0.806 nan 8.310 nan 0.000 0.497 147 H N 4.969 124.049 119.070 0.017 0.000 2.492 147 H HA -0.106 4.450 4.556 -0.000 0.000 0.296 147 H C 1.167 176.463 175.328 -0.053 0.000 1.095 147 H CA 1.973 57.996 56.048 -0.042 0.000 1.281 147 H CB -0.699 29.025 29.762 -0.064 0.000 1.374 147 H HN 0.610 nan 8.280 nan 0.000 0.545 148 N N 1.225 119.650 118.700 -0.459 0.000 2.043 148 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 148 N C 2.276 177.680 175.510 -0.177 0.000 1.037 148 N CA 1.599 54.431 53.050 -0.363 0.000 0.851 148 N CB -0.818 37.541 38.487 -0.213 0.000 1.027 148 N HN 0.288 nan 8.380 nan 0.000 0.422 149 V N 0.975 120.835 119.914 -0.089 0.000 2.515 149 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 149 V C 2.403 178.430 176.094 -0.112 0.000 1.058 149 V CA 0.890 63.153 62.300 -0.061 0.000 1.064 149 V CB -0.404 31.432 31.823 0.022 0.000 0.675 149 V HN 0.076 nan 8.190 nan 0.000 0.461 150 V N -0.413 119.430 119.914 -0.118 0.000 2.358 150 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 150 V C 1.363 177.357 176.094 -0.167 0.000 1.047 150 V CA 1.162 63.344 62.300 -0.196 0.000 1.035 150 V CB -0.479 31.188 31.823 -0.260 0.000 0.658 150 V HN 0.422 nan 8.190 nan 0.000 0.452 151 L N 0.467 121.602 121.223 -0.146 0.000 2.391 151 L HA 0.370 4.710 4.340 -0.000 0.000 0.249 151 L C 0.798 177.614 176.870 -0.090 0.000 1.308 151 L CA 0.408 55.182 54.840 -0.109 0.000 1.209 151 L CB -0.133 41.847 42.059 -0.131 0.000 1.401 151 L HN 0.260 nan 8.230 nan 0.000 0.416 152 A N 2.000 124.773 122.820 -0.079 0.000 1.876 152 A HA 0.312 4.632 4.320 -0.000 0.000 0.193 152 A C 0.285 177.842 177.584 -0.046 0.000 1.883 152 A CA 0.016 52.016 52.037 -0.063 0.000 1.052 152 A CB 0.519 19.475 19.000 -0.073 0.000 1.049 152 A HN 0.503 nan 8.150 nan 0.000 0.615 153 N N 0.000 118.670 118.700 -0.050 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 153 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667