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 3o92_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEENDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.792 174.700 0.153 0.000 1.109 2 T CA 0.000 62.178 62.100 0.131 0.000 1.349 2 T CB 0.000 68.992 68.868 0.206 0.000 0.612 3 K N 0.697 121.190 120.400 0.154 0.000 2.375 3 K HA 0.879 5.199 4.320 -0.001 0.000 0.249 3 K C -1.069 175.664 176.600 0.222 0.000 0.942 3 K CA -1.081 55.294 56.287 0.146 0.000 0.806 3 K CB 2.718 35.261 32.500 0.071 0.000 1.227 3 K HN 0.758 nan 8.250 nan 0.000 0.430 4 A N 2.421 125.358 122.820 0.195 0.000 2.356 4 A HA 0.545 4.864 4.320 -0.001 0.000 0.310 4 A C -1.450 176.211 177.584 0.128 0.000 1.075 4 A CA -0.723 51.472 52.037 0.264 0.000 0.746 4 A CB 0.911 20.099 19.000 0.314 0.000 1.221 4 A HN 0.730 nan 8.150 nan 0.000 0.443 5 L N 3.765 125.066 121.223 0.129 0.000 2.275 5 L HA 0.572 4.912 4.340 -0.001 0.000 0.288 5 L C -1.075 175.798 176.870 0.004 0.000 1.046 5 L CA -0.676 54.174 54.840 0.017 0.000 0.805 5 L CB 0.633 42.671 42.059 -0.035 0.000 1.193 5 L HN 0.540 nan 8.230 nan 0.000 0.426 6 I N 4.102 124.629 120.570 -0.072 0.000 2.339 6 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 6 I C 0.115 176.143 176.117 -0.148 0.000 0.994 6 I CA -0.164 61.069 61.300 -0.112 0.000 1.191 6 I CB 1.171 39.066 38.000 -0.175 0.000 1.343 6 I HN 0.527 nan 8.210 nan 0.000 0.458 7 S N 7.773 123.355 115.700 -0.197 0.000 2.474 7 S HA 0.590 5.059 4.470 -0.001 0.000 0.320 7 S C -0.366 174.206 174.600 -0.048 0.000 1.067 7 S CA -0.521 57.591 58.200 -0.147 0.000 1.127 7 S CB -0.085 62.954 63.200 -0.269 0.000 0.971 7 S HN 0.402 nan 8.310 nan 0.000 0.472 8 I N 4.376 124.920 120.570 -0.042 0.000 2.297 8 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 8 I C -0.025 176.058 176.117 -0.056 0.000 1.033 8 I CA -0.392 60.870 61.300 -0.063 0.000 1.253 8 I CB 0.872 38.827 38.000 -0.076 0.000 1.396 8 I HN 0.566 nan 8.210 nan 0.000 0.476 9 D N 3.876 124.229 120.400 -0.079 0.000 2.811 9 D HA -0.289 4.351 4.640 -0.001 0.000 0.231 9 D C -0.166 176.138 176.300 0.007 0.000 1.157 9 D CA 1.040 54.957 54.000 -0.138 0.000 0.716 9 D CB -1.125 39.323 40.800 -0.586 0.000 1.077 9 D HN 0.508 nan 8.370 nan 0.000 0.428 10 Y N 1.156 121.466 120.300 0.018 0.000 2.735 10 Y HA 0.246 4.795 4.550 -0.001 0.000 0.354 10 Y C 0.927 176.934 175.900 0.177 0.000 1.288 10 Y CA 0.224 58.376 58.100 0.087 0.000 1.836 10 Y CB -0.232 38.291 38.460 0.104 0.000 1.920 10 Y HN 0.027 nan 8.280 nan 0.000 0.438 11 T N -2.466 112.145 114.554 0.096 0.000 2.927 11 T HA 0.268 4.617 4.350 -0.001 0.000 0.286 11 T C 1.030 175.776 174.700 0.077 0.000 1.040 11 T CA -0.832 61.357 62.100 0.148 0.000 1.010 11 T CB 1.412 70.425 68.868 0.243 0.000 1.177 11 T HN 0.256 nan 8.240 nan 0.000 0.546 12 E N 0.824 121.090 120.200 0.111 0.000 2.097 12 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 12 E C 1.457 178.046 176.600 -0.019 0.000 1.000 12 E CA 1.497 57.953 56.400 0.093 0.000 0.804 12 E CB -0.425 29.329 29.700 0.090 0.000 0.740 12 E HN 0.659 nan 8.360 nan 0.000 0.454 13 D N -0.488 119.873 120.400 -0.066 0.000 2.219 13 D HA -0.083 4.557 4.640 -0.001 0.000 0.205 13 D C 1.487 177.561 176.300 -0.377 0.000 0.970 13 D CA 0.626 54.491 54.000 -0.226 0.000 0.851 13 D CB -0.167 40.462 40.800 -0.285 0.000 0.943 13 D HN 0.164 nan 8.370 nan 0.000 0.488 14 F N -0.817 119.064 119.950 -0.116 0.000 2.714 14 F HA 0.063 4.590 4.527 -0.001 0.000 0.294 14 F C 2.040 177.672 175.800 -0.280 0.000 1.120 14 F CA 0.125 58.016 58.000 -0.183 0.000 1.398 14 F CB 0.408 39.319 39.000 -0.148 0.000 1.120 14 F HN -0.175 nan 8.300 nan 0.000 0.589 15 V N -1.417 118.363 119.914 -0.223 0.000 3.058 15 V HA 0.385 4.504 4.120 -0.001 0.000 0.233 15 V C 1.198 176.982 176.094 -0.515 0.000 1.255 15 V CA 0.174 62.161 62.300 -0.523 0.000 1.267 15 V CB -0.785 30.395 31.823 -1.071 0.000 1.049 15 V HN 0.027 nan 8.190 nan 0.000 0.486 16 A N 0.646 123.268 122.820 -0.328 0.000 2.466 16 A HA 0.051 4.371 4.320 -0.001 0.000 0.238 16 A C 1.070 178.611 177.584 -0.072 0.000 1.074 16 A CA 0.544 52.543 52.037 -0.064 0.000 0.774 16 A CB -0.220 18.871 19.000 0.151 0.000 1.015 16 A HN 0.484 nan 8.150 nan 0.000 0.498 17 D N 0.316 120.704 120.400 -0.019 0.000 2.149 17 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 17 D C 1.972 178.253 176.300 -0.032 0.000 0.990 17 D CA 2.326 56.308 54.000 -0.031 0.000 0.839 17 D CB 0.062 40.859 40.800 -0.005 0.000 0.948 17 D HN 0.619 nan 8.370 nan 0.000 0.460 18 S N -0.762 114.929 115.700 -0.015 0.000 2.634 18 S HA 0.236 4.706 4.470 -0.001 0.000 0.221 18 S C 1.061 175.640 174.600 -0.035 0.000 0.952 18 S CA -0.331 57.858 58.200 -0.020 0.000 0.930 18 S CB 0.199 63.397 63.200 -0.005 0.000 0.780 18 S HN 0.180 nan 8.310 nan 0.000 0.498 19 G N 1.410 110.176 108.800 -0.056 0.000 2.432 19 G HA2 0.208 4.167 3.960 -0.001 0.000 0.239 19 G HA3 0.208 4.167 3.960 -0.001 0.000 0.239 19 G C 0.460 175.295 174.900 -0.109 0.000 1.291 19 G CA -0.625 44.421 45.100 -0.090 0.000 0.863 19 G HN 0.402 nan 8.290 nan 0.000 0.560 20 K N 0.460 120.790 120.400 -0.117 0.000 2.211 20 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 20 K C 0.820 177.336 176.600 -0.140 0.000 1.050 20 K CA 0.609 56.839 56.287 -0.096 0.000 0.945 20 K CB 0.042 32.508 32.500 -0.057 0.000 0.732 20 K HN 0.262 nan 8.250 nan 0.000 0.451 21 L N 0.934 122.000 121.223 -0.261 0.000 3.025 21 L HA 0.145 4.485 4.340 -0.001 0.000 0.307 21 L C -0.539 176.158 176.870 -0.288 0.000 1.303 21 L CA -0.034 54.611 54.840 -0.324 0.000 0.817 21 L CB 1.046 42.751 42.059 -0.590 0.000 1.227 21 L HN -0.194 nan 8.230 nan 0.000 0.571 22 T N -0.513 113.919 114.554 -0.202 0.000 2.919 22 T HA 0.407 4.756 4.350 -0.001 0.000 0.302 22 T C 1.358 175.957 174.700 -0.168 0.000 1.031 22 T CA 0.496 62.496 62.100 -0.167 0.000 1.127 22 T CB 1.335 70.114 68.868 -0.149 0.000 0.952 22 T HN 0.471 nan 8.240 nan 0.000 0.540 23 A N 3.714 126.440 122.820 -0.157 0.000 2.178 23 A HA 0.530 4.850 4.320 -0.001 0.000 0.211 23 A C 1.576 179.043 177.584 -0.196 0.000 1.157 23 A CA 0.891 52.802 52.037 -0.210 0.000 0.780 23 A CB -1.207 17.684 19.000 -0.181 0.000 0.828 23 A HN 1.729 nan 8.150 nan 0.000 0.476 24 G N -0.918 107.778 108.800 -0.173 0.000 2.527 24 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.268 24 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.268 24 G C 1.346 176.164 174.900 -0.136 0.000 1.175 24 G CA 1.054 46.066 45.100 -0.147 0.000 0.962 24 G HN 1.414 nan 8.290 nan 0.000 0.560 25 A N 0.579 123.338 122.820 -0.101 0.000 1.892 25 A HA 0.084 4.404 4.320 -0.001 0.000 0.218 25 A C 0.778 178.319 177.584 -0.073 0.000 1.188 25 A CA 3.420 55.413 52.037 -0.073 0.000 0.631 25 A CB -1.556 17.412 19.000 -0.052 0.000 0.822 25 A HN 0.584 nan 8.150 nan 0.000 0.447 26 P HA -0.053 nan 4.420 nan 0.000 0.218 26 P C 1.600 178.861 177.300 -0.066 0.000 1.149 26 P CA 1.723 64.768 63.100 -0.092 0.000 0.817 26 P CB -0.097 31.524 31.700 -0.131 0.000 0.785 27 A N -0.230 122.545 122.820 -0.076 0.000 1.897 27 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 27 A C 2.230 179.822 177.584 0.013 0.000 1.181 27 A CA 1.378 53.403 52.037 -0.020 0.000 0.620 27 A CB -1.245 17.690 19.000 -0.109 0.000 0.821 27 A HN 0.158 nan 8.150 nan 0.000 0.443 28 Q N -0.396 119.343 119.800 -0.101 0.000 2.124 28 Q HA -0.063 4.276 4.340 -0.001 0.000 0.202 28 Q C 2.290 178.336 176.000 0.077 0.000 0.977 28 Q CA 1.324 57.090 55.803 -0.063 0.000 0.850 28 Q CB -0.430 28.260 28.738 -0.079 0.000 0.901 28 Q HN 0.671 nan 8.270 nan 0.000 0.429 29 A N 1.430 124.272 122.820 0.036 0.000 2.024 29 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 29 A C 2.014 179.628 177.584 0.050 0.000 1.164 29 A CA 1.361 53.420 52.037 0.036 0.000 0.643 29 A CB -0.819 18.181 19.000 -0.001 0.000 0.806 29 A HN 0.592 nan 8.150 nan 0.000 0.451 30 I N -4.047 116.562 120.570 0.065 0.000 3.793 30 I HA 0.144 4.313 4.170 -0.001 0.000 0.315 30 I C 1.836 177.953 176.117 -0.001 0.000 1.275 30 I CA 0.838 62.150 61.300 0.020 0.000 1.214 30 I CB -0.063 37.926 38.000 -0.017 0.000 1.018 30 I HN 0.106 nan 8.210 nan 0.000 0.439 31 S N 2.104 117.888 115.700 0.139 0.000 2.365 31 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 31 S C 1.609 176.256 174.600 0.078 0.000 1.039 31 S CA 2.469 60.788 58.200 0.199 0.000 1.033 31 S CB -0.343 63.100 63.200 0.405 0.000 0.887 31 S HN 0.604 nan 8.310 nan 0.000 0.447 32 D N 1.056 121.497 120.400 0.068 0.000 2.097 32 D HA 0.005 4.644 4.640 -0.001 0.000 0.195 32 D C 2.217 178.517 176.300 -0.000 0.000 0.989 32 D CA 1.373 55.397 54.000 0.039 0.000 0.827 32 D CB -0.688 40.136 40.800 0.040 0.000 0.966 32 D HN 0.474 nan 8.370 nan 0.000 0.456 33 A N 0.637 123.446 122.820 -0.019 0.000 1.898 33 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 33 A C 2.311 179.847 177.584 -0.080 0.000 1.181 33 A CA 0.789 52.802 52.037 -0.040 0.000 0.620 33 A CB -0.714 18.267 19.000 -0.033 0.000 0.819 33 A HN 0.268 nan 8.150 nan 0.000 0.442 34 I N 0.431 120.919 120.570 -0.138 0.000 2.315 34 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 34 I C 2.712 178.736 176.117 -0.153 0.000 1.117 34 I CA 1.755 62.931 61.300 -0.205 0.000 1.404 34 I CB -0.025 37.715 38.000 -0.435 0.000 1.071 34 I HN 0.487 nan 8.210 nan 0.000 0.419 35 S N 0.228 115.870 115.700 -0.097 0.000 2.383 35 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 35 S C 2.105 176.658 174.600 -0.078 0.000 1.026 35 S CA 1.059 59.227 58.200 -0.054 0.000 0.981 35 S CB -0.472 62.746 63.200 0.030 0.000 0.818 35 S HN 0.425 nan 8.310 nan 0.000 0.472 36 K N 0.841 121.211 120.400 -0.051 0.000 2.026 36 K HA -0.024 4.296 4.320 -0.001 0.000 0.208 36 K C 2.157 178.717 176.600 -0.066 0.000 1.048 36 K CA 1.495 57.757 56.287 -0.040 0.000 0.929 36 K CB -0.551 31.937 32.500 -0.019 0.000 0.713 36 K HN 0.275 nan 8.250 nan 0.000 0.439 37 V N 1.115 120.981 119.914 -0.080 0.000 2.515 37 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 37 V C 1.775 177.798 176.094 -0.119 0.000 1.058 37 V CA 2.339 64.589 62.300 -0.084 0.000 1.064 37 V CB -0.314 31.461 31.823 -0.080 0.000 0.675 37 V HN 0.501 nan 8.190 nan 0.000 0.461 38 T N -0.223 114.219 114.554 -0.186 0.000 2.812 38 T HA -0.128 4.222 4.350 -0.001 0.000 0.264 38 T C 1.975 176.447 174.700 -0.381 0.000 1.042 38 T CA 1.421 63.339 62.100 -0.302 0.000 1.140 38 T CB -0.223 68.408 68.868 -0.395 0.000 0.870 38 T HN 0.463 nan 8.240 nan 0.000 0.445 39 R N 0.252 120.549 120.500 -0.339 0.000 2.092 39 R HA 0.030 4.369 4.340 -0.001 0.000 0.231 39 R C 2.343 178.654 176.300 0.019 0.000 1.119 39 R CA 0.814 56.820 56.100 -0.157 0.000 0.970 39 R CB -0.487 29.796 30.300 -0.028 0.000 0.864 39 R HN 0.230 nan 8.270 nan 0.000 0.440 40 L N 0.700 121.909 121.223 -0.023 0.000 2.027 40 L HA -0.061 4.278 4.340 -0.001 0.000 0.206 40 L C 2.277 179.144 176.870 -0.004 0.000 1.074 40 L CA 1.915 56.752 54.840 -0.005 0.000 0.745 40 L CB -0.660 41.387 42.059 -0.020 0.000 0.898 40 L HN 0.100 nan 8.230 nan 0.000 0.433 41 A N -0.906 121.903 122.820 -0.018 0.000 1.908 41 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 41 A C 2.292 179.890 177.584 0.023 0.000 1.181 41 A CA 2.001 54.032 52.037 -0.011 0.000 0.627 41 A CB -1.257 17.730 19.000 -0.021 0.000 0.818 41 A HN 0.549 nan 8.150 nan 0.000 0.445 42 F N 0.890 120.792 119.950 -0.080 0.000 2.095 42 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 42 F C 2.201 177.971 175.800 -0.049 0.000 1.104 42 F CA 2.216 60.200 58.000 -0.026 0.000 1.232 42 F CB -0.334 38.723 39.000 0.095 0.000 0.987 42 F HN 0.374 nan 8.300 nan 0.000 0.475 43 E N -0.247 119.932 120.200 -0.036 0.000 2.110 43 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 43 E C 2.098 178.602 176.600 -0.160 0.000 0.988 43 E CA 0.975 57.303 56.400 -0.121 0.000 0.804 43 E CB -0.173 29.526 29.700 -0.003 0.000 0.745 43 E HN 0.429 nan 8.360 nan 0.000 0.458 44 R N -0.571 119.858 120.500 -0.119 0.000 2.323 44 R HA 0.008 4.347 4.340 -0.001 0.000 0.198 44 R C 1.042 177.247 176.300 -0.159 0.000 0.988 44 R CA 0.539 56.573 56.100 -0.110 0.000 1.041 44 R CB 0.293 30.552 30.300 -0.069 0.000 0.926 44 R HN 0.262 nan 8.270 nan 0.000 0.476 45 G N 1.383 110.034 108.800 -0.248 0.000 2.141 45 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.242 45 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.242 45 G C -0.404 174.294 174.900 -0.336 0.000 0.982 45 G CA -0.038 44.876 45.100 -0.311 0.000 0.662 45 G HN 0.271 nan 8.290 nan 0.000 0.527 46 D N -0.403 119.860 120.400 -0.229 0.000 2.357 46 D HA 0.450 5.089 4.640 -0.001 0.000 0.242 46 D C 0.716 176.908 176.300 -0.181 0.000 1.153 46 D CA 0.098 53.991 54.000 -0.177 0.000 0.918 46 D CB 0.335 41.118 40.800 -0.028 0.000 1.181 46 D HN 0.282 nan 8.370 nan 0.000 0.435 47 Y N 0.138 120.515 120.300 0.130 0.000 2.304 47 Y HA 0.262 4.811 4.550 -0.001 0.000 0.327 47 Y C 0.485 176.461 175.900 0.126 0.000 1.209 47 Y CA -0.529 57.665 58.100 0.156 0.000 1.299 47 Y CB 0.802 39.411 38.460 0.249 0.000 1.249 47 Y HN 0.013 nan 8.280 nan 0.000 0.519 48 I N 3.974 124.656 120.570 0.186 0.000 2.418 48 I HA 0.235 4.405 4.170 -0.001 0.000 0.287 48 I C -1.161 174.880 176.117 -0.125 0.000 1.008 48 I CA -1.199 60.129 61.300 0.047 0.000 1.104 48 I CB 0.689 38.738 38.000 0.083 0.000 1.264 48 I HN 0.456 nan 8.210 nan 0.000 0.438 49 F N 5.822 125.736 119.950 -0.059 0.000 2.403 49 F HA 0.442 4.969 4.527 -0.001 0.000 0.355 49 F C -0.037 175.610 175.800 -0.256 0.000 1.119 49 F CA -0.551 57.419 58.000 -0.050 0.000 1.007 49 F CB 1.059 39.975 39.000 -0.138 0.000 1.194 49 F HN 0.188 nan 8.300 nan 0.000 0.443 50 F N 1.841 121.860 119.950 0.115 0.000 2.413 50 F HA 0.291 4.817 4.527 -0.001 0.000 0.359 50 F C 0.782 176.380 175.800 -0.337 0.000 1.122 50 F CA -0.630 57.279 58.000 -0.151 0.000 1.160 50 F CB 0.830 39.658 39.000 -0.286 0.000 1.146 50 F HN 0.341 nan 8.300 nan 0.000 0.514 51 T N 3.287 117.752 114.554 -0.148 0.000 2.874 51 T HA 0.613 4.962 4.350 -0.001 0.000 0.321 51 T C -0.549 174.012 174.700 -0.233 0.000 1.075 51 T CA -0.730 61.247 62.100 -0.205 0.000 0.966 51 T CB 0.137 68.901 68.868 -0.173 0.000 1.001 51 T HN 0.222 nan 8.240 nan 0.000 0.476 52 I N 2.278 122.648 120.570 -0.334 0.000 2.436 52 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 52 I C 0.058 176.122 176.117 -0.089 0.000 1.010 52 I CA -0.944 60.205 61.300 -0.252 0.000 1.098 52 I CB 1.396 39.096 38.000 -0.500 0.000 1.266 52 I HN 0.591 nan 8.210 nan 0.000 0.434 53 D N 5.113 125.518 120.400 0.008 0.000 2.658 53 D HA 0.172 4.812 4.640 -0.001 0.000 0.230 53 D C 0.174 176.426 176.300 -0.080 0.000 1.118 53 D CA 0.829 54.811 54.000 -0.030 0.000 0.848 53 D CB 0.667 41.601 40.800 0.224 0.000 1.160 53 D HN 0.675 nan 8.370 nan 0.000 0.497 54 A N 4.814 127.496 122.820 -0.230 0.000 2.646 54 A HA 0.306 4.625 4.320 -0.001 0.000 0.312 54 A C -0.726 176.745 177.584 -0.188 0.000 1.245 54 A CA -0.722 51.250 52.037 -0.108 0.000 0.755 54 A CB 0.503 19.512 19.000 0.015 0.000 1.132 54 A HN 0.523 nan 8.150 nan 0.000 0.458 55 H N 0.758 119.828 119.070 -0.000 0.000 2.525 55 H HA 0.521 5.077 4.556 -0.001 0.000 0.340 55 H C -0.461 174.858 175.328 -0.014 0.000 1.168 55 H CA -0.165 55.858 56.048 -0.040 0.000 1.247 55 H CB 1.566 31.198 29.762 -0.216 0.000 1.568 55 H HN 0.696 nan 8.280 nan 0.000 0.536 56 E N 0.499 120.795 120.200 0.160 0.000 2.212 56 E HA 0.399 4.748 4.350 -0.001 0.000 0.268 56 E C -0.246 176.391 176.600 0.061 0.000 0.902 56 E CA -0.801 55.656 56.400 0.095 0.000 0.779 56 E CB 1.445 31.205 29.700 0.099 0.000 1.172 56 E HN 0.734 nan 8.360 nan 0.000 0.409 57 E N 0.564 120.788 120.200 0.039 0.000 2.376 57 E HA 0.326 4.675 4.350 -0.001 0.000 0.266 57 E C 0.566 177.184 176.600 0.030 0.000 1.009 57 E CA 0.329 56.741 56.400 0.021 0.000 0.902 57 E CB -0.504 29.205 29.700 0.016 0.000 0.972 57 E HN 0.869 nan 8.360 nan 0.000 0.439 58 N N 1.943 120.654 118.700 0.019 0.000 2.756 58 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 58 N C 0.032 175.570 175.510 0.047 0.000 1.062 58 N CA 0.905 53.967 53.050 0.021 0.000 0.696 58 N CB -1.864 36.634 38.487 0.018 0.000 0.946 58 N HN 0.741 nan 8.380 nan 0.000 0.548 59 D N -0.778 119.662 120.400 0.066 0.000 2.522 59 D HA 0.574 5.213 4.640 -0.001 0.000 0.218 59 D C 1.808 178.172 176.300 0.107 0.000 1.149 59 D CA 0.303 54.381 54.000 0.130 0.000 0.981 59 D CB -0.240 40.677 40.800 0.195 0.000 1.041 59 D HN 0.775 nan 8.370 nan 0.000 0.518 60 C N 2.630 121.943 119.300 0.021 0.000 2.410 60 C HA -0.100 4.359 4.460 -0.001 0.000 0.281 60 C C 1.955 176.832 174.990 -0.189 0.000 1.318 60 C CA 0.458 59.392 59.018 -0.142 0.000 1.776 60 C CB -1.209 26.345 27.740 -0.311 0.000 1.942 60 C HN 0.552 nan 8.230 nan 0.000 0.508 61 F N -1.274 118.725 119.950 0.082 0.000 2.789 61 F HA 0.174 4.701 4.527 -0.001 0.000 0.300 61 F C 1.292 177.160 175.800 0.113 0.000 1.132 61 F CA 0.443 58.489 58.000 0.076 0.000 1.404 61 F CB -0.551 38.477 39.000 0.047 0.000 1.114 61 F HN 0.440 nan 8.300 nan 0.000 0.584 62 H N 2.707 121.890 119.070 0.187 0.000 2.723 62 H HA 0.117 4.672 4.556 -0.001 0.000 0.294 62 H C -1.441 173.952 175.328 0.108 0.000 1.079 62 H CA -2.140 54.003 56.048 0.158 0.000 1.411 62 H CB 1.189 31.037 29.762 0.143 0.000 1.439 62 H HN -0.173 nan 8.280 nan 0.000 0.474 63 P HA -0.197 nan 4.420 nan 0.000 0.221 63 P C 1.032 178.446 177.300 0.189 0.000 1.145 63 P CA 1.062 64.297 63.100 0.225 0.000 0.795 63 P CB 0.355 32.171 31.700 0.192 0.000 0.775 64 E N 0.533 120.871 120.200 0.229 0.000 2.208 64 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 64 E C 2.019 178.615 176.600 -0.007 0.000 0.988 64 E CA 1.060 57.506 56.400 0.075 0.000 0.828 64 E CB -0.051 29.566 29.700 -0.139 0.000 0.763 64 E HN 0.271 nan 8.360 nan 0.000 0.478 65 S N 0.316 115.977 115.700 -0.065 0.000 2.442 65 S HA -0.107 4.363 4.470 -0.001 0.000 0.236 65 S C 1.671 176.259 174.600 -0.020 0.000 1.007 65 S CA 0.781 58.947 58.200 -0.057 0.000 0.965 65 S CB -0.066 63.116 63.200 -0.030 0.000 0.773 65 S HN 0.137 nan 8.310 nan 0.000 0.504 66 K N -0.330 120.061 120.400 -0.014 0.000 2.400 66 K HA 0.276 4.595 4.320 -0.001 0.000 0.194 66 K C 0.834 177.379 176.600 -0.091 0.000 1.033 66 K CA 0.114 56.378 56.287 -0.038 0.000 1.021 66 K CB 0.047 32.532 32.500 -0.026 0.000 0.808 66 K HN 0.265 nan 8.250 nan 0.000 0.505 67 L N -0.823 120.319 121.223 -0.135 0.000 2.425 67 L HA 0.251 4.590 4.340 -0.001 0.000 0.215 67 L C -0.087 176.373 176.870 -0.683 0.000 1.065 67 L CA 0.913 55.509 54.840 -0.407 0.000 0.842 67 L CB 0.307 42.103 42.059 -0.439 0.000 1.033 67 L HN -0.113 nan 8.230 nan 0.000 0.474 68 F N -0.544 119.432 119.950 0.044 0.000 2.599 68 F HA 0.557 5.083 4.527 -0.001 0.000 0.311 68 F C -2.073 173.747 175.800 0.033 0.000 1.076 68 F CA -2.473 55.550 58.000 0.039 0.000 0.937 68 F CB 0.686 39.713 39.000 0.044 0.000 1.282 68 F HN -0.263 nan 8.300 nan 0.000 0.460 69 P HA 0.192 nan 4.420 nan 0.000 0.270 69 P C -2.737 174.668 177.300 0.174 0.000 1.223 69 P CA -1.207 61.973 63.100 0.133 0.000 0.785 69 P CB -0.137 31.615 31.700 0.087 0.000 0.923 70 P HA 0.020 nan 4.420 nan 0.000 0.262 70 P C -0.303 177.033 177.300 0.061 0.000 1.182 70 P CA 1.042 64.147 63.100 0.009 0.000 0.761 70 P CB -0.050 31.643 31.700 -0.011 0.000 0.795 71 H N 0.567 119.592 119.070 -0.075 0.000 3.037 71 H HA 0.315 4.871 4.556 -0.001 0.000 0.355 71 H C -0.445 174.897 175.328 0.024 0.000 1.263 71 H CA -0.972 55.011 56.048 -0.108 0.000 1.129 71 H CB 0.744 30.345 29.762 -0.269 0.000 1.861 71 H HN 0.431 nan 8.280 nan 0.000 0.546 72 N N 0.707 119.417 118.700 0.017 0.000 2.714 72 N HA -0.182 4.558 4.740 -0.001 0.000 0.252 72 N C -0.562 174.981 175.510 0.054 0.000 1.014 72 N CA 0.423 53.513 53.050 0.067 0.000 0.735 72 N CB -0.695 37.902 38.487 0.184 0.000 0.924 72 N HN 0.396 nan 8.380 nan 0.000 0.540 73 L N 1.139 122.382 121.223 0.033 0.000 2.416 73 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 73 L C 1.212 178.110 176.870 0.046 0.000 1.161 73 L CA -0.261 54.602 54.840 0.038 0.000 0.845 73 L CB 0.513 42.584 42.059 0.020 0.000 1.119 73 L HN 0.123 nan 8.230 nan 0.000 0.464 74 I N 3.145 123.745 120.570 0.050 0.000 2.826 74 I HA -0.069 4.100 4.170 -0.001 0.000 0.295 74 I C 1.358 177.492 176.117 0.029 0.000 1.213 74 I CA 1.222 62.550 61.300 0.047 0.000 1.436 74 I CB 0.203 38.231 38.000 0.048 0.000 1.348 74 I HN 0.971 nan 8.210 nan 0.000 0.570 75 G N 3.432 112.242 108.800 0.018 0.000 2.159 75 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.256 75 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.256 75 G C 0.238 175.138 174.900 -0.000 0.000 0.977 75 G CA 0.286 45.386 45.100 -0.000 0.000 0.652 75 G HN 0.848 nan 8.290 nan 0.000 0.531 76 T N -2.441 112.120 114.554 0.011 0.000 2.950 76 T HA 0.697 5.047 4.350 -0.001 0.000 0.288 76 T C 1.652 176.360 174.700 0.012 0.000 1.035 76 T CA 0.760 62.865 62.100 0.009 0.000 1.028 76 T CB 1.635 70.510 68.868 0.012 0.000 1.109 76 T HN 1.096 nan 8.240 nan 0.000 0.514 77 S N 0.301 116.005 115.700 0.008 0.000 2.474 77 S HA 0.046 4.516 4.470 -0.001 0.000 0.235 77 S C 2.265 176.882 174.600 0.028 0.000 0.997 77 S CA 0.781 58.988 58.200 0.011 0.000 0.949 77 S CB -1.253 61.949 63.200 0.004 0.000 0.766 77 S HN 1.084 nan 8.310 nan 0.000 0.517 78 G N 1.814 110.629 108.800 0.025 0.000 2.479 78 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.220 78 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.220 78 G C 1.636 176.577 174.900 0.068 0.000 1.115 78 G CA 0.290 45.405 45.100 0.025 0.000 0.757 78 G HN 0.580 nan 8.290 nan 0.000 0.560 79 R N 0.118 120.677 120.500 0.098 0.000 2.310 79 R HA 0.090 4.429 4.340 -0.001 0.000 0.202 79 R C 0.012 176.441 176.300 0.214 0.000 0.933 79 R CA -0.243 55.965 56.100 0.180 0.000 1.054 79 R CB -0.007 30.415 30.300 0.204 0.000 0.985 79 R HN 0.408 nan 8.270 nan 0.000 0.489 80 N N 1.383 120.159 118.700 0.127 0.000 2.513 80 N HA 0.081 4.820 4.740 -0.001 0.000 0.268 80 N C -0.518 175.076 175.510 0.140 0.000 1.180 80 N CA -0.280 52.831 53.050 0.103 0.000 0.948 80 N CB 0.862 39.375 38.487 0.043 0.000 1.083 80 N HN -0.061 nan 8.380 nan 0.000 0.455 81 L N 2.591 123.898 121.223 0.140 0.000 2.490 81 L HA 0.013 4.352 4.340 -0.001 0.000 0.274 81 L C 0.030 177.010 176.870 0.184 0.000 1.201 81 L CA 0.101 55.041 54.840 0.166 0.000 0.869 81 L CB 0.004 42.120 42.059 0.095 0.000 1.123 81 L HN 0.528 nan 8.230 nan 0.000 0.484 82 Y N 2.869 123.227 120.300 0.095 0.000 2.304 82 Y HA 0.488 5.038 4.550 -0.001 0.000 0.328 82 Y C 0.879 176.903 175.900 0.207 0.000 1.123 82 Y CA 0.893 59.023 58.100 0.051 0.000 1.218 82 Y CB 1.079 39.411 38.460 -0.213 0.000 1.207 82 Y HN 0.786 nan 8.280 nan 0.000 0.495 83 G N 4.726 113.379 108.800 -0.246 0.000 2.562 83 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.250 83 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.250 83 G C 0.383 175.321 174.900 0.064 0.000 1.269 83 G CA 0.347 45.407 45.100 -0.067 0.000 0.919 83 G HN 0.811 nan 8.290 nan 0.000 0.574 84 D N -0.715 119.751 120.400 0.109 0.000 2.263 84 D HA 0.021 4.660 4.640 -0.001 0.000 0.208 84 D C 2.509 178.923 176.300 0.190 0.000 0.971 84 D CA 1.593 55.666 54.000 0.121 0.000 0.867 84 D CB -0.068 40.795 40.800 0.105 0.000 0.929 84 D HN 0.423 nan 8.370 nan 0.000 0.492 85 L N -0.037 121.321 121.223 0.225 0.000 2.079 85 L HA 0.041 4.381 4.340 -0.001 0.000 0.210 85 L C 2.278 179.333 176.870 0.308 0.000 1.081 85 L CA 2.074 57.094 54.840 0.299 0.000 0.752 85 L CB -0.958 41.301 42.059 0.334 0.000 0.896 85 L HN 0.188 nan 8.230 nan 0.000 0.433 86 G N -0.587 108.340 108.800 0.211 0.000 2.408 86 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 86 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 86 G C 1.488 176.470 174.900 0.137 0.000 1.150 86 G CA 0.803 45.987 45.100 0.141 0.000 0.776 86 G HN 0.332 nan 8.290 nan 0.000 0.542 87 I N 0.352 120.998 120.570 0.127 0.000 2.252 87 I HA -0.048 4.121 4.170 -0.001 0.000 0.245 87 I C 2.408 178.586 176.117 0.102 0.000 1.102 87 I CA 0.602 61.952 61.300 0.084 0.000 1.385 87 I CB -1.279 36.764 38.000 0.071 0.000 1.064 87 I HN 0.219 nan 8.210 nan 0.000 0.414 88 F N 1.327 121.317 119.950 0.068 0.000 2.126 88 F HA -0.324 4.203 4.527 -0.001 0.000 0.299 88 F C 2.729 178.566 175.800 0.063 0.000 1.096 88 F CA 1.678 59.731 58.000 0.089 0.000 1.255 88 F CB -0.709 38.382 39.000 0.152 0.000 0.997 88 F HN 0.032 nan 8.300 nan 0.000 0.479 89 Y N 1.269 121.544 120.300 -0.043 0.000 2.224 89 Y HA -0.215 4.334 4.550 -0.001 0.000 0.289 89 Y C 2.483 178.231 175.900 -0.252 0.000 1.146 89 Y CA 2.105 60.083 58.100 -0.202 0.000 1.182 89 Y CB -0.631 37.696 38.460 -0.222 0.000 0.983 89 Y HN 0.233 nan 8.280 nan 0.000 0.524 90 Q N -0.314 119.382 119.800 -0.175 0.000 2.167 90 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 90 Q C 1.960 177.743 176.000 -0.361 0.000 0.970 90 Q CA 1.788 57.448 55.803 -0.239 0.000 0.855 90 Q CB -0.101 28.566 28.738 -0.119 0.000 0.911 90 Q HN 0.628 nan 8.270 nan 0.000 0.438 91 E N -0.593 119.344 120.200 -0.439 0.000 2.112 91 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 91 E C 0.938 176.969 176.600 -0.948 0.000 0.979 91 E CA 0.704 56.711 56.400 -0.654 0.000 0.814 91 E CB 0.327 29.618 29.700 -0.681 0.000 0.762 91 E HN 0.404 nan 8.360 nan 0.000 0.460 92 H N -1.918 116.740 119.070 -0.687 0.000 3.230 92 H HA 0.198 4.753 4.556 -0.001 0.000 0.259 92 H C 1.559 176.487 175.328 -0.666 0.000 1.195 92 H CA 0.442 56.042 56.048 -0.746 0.000 1.112 92 H CB 0.858 29.856 29.762 -1.274 0.000 1.638 92 H HN 0.164 nan 8.280 nan 0.000 0.624 93 G N 0.537 108.916 108.800 -0.702 0.000 2.462 93 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 93 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 93 G C 1.395 176.039 174.900 -0.428 0.000 1.121 93 G CA 0.865 45.452 45.100 -0.855 0.000 0.758 93 G HN 0.206 nan 8.290 nan 0.000 0.559 94 S N 0.017 115.519 115.700 -0.329 0.000 2.575 94 S HA 0.090 4.559 4.470 -0.001 0.000 0.215 94 S C 0.693 175.213 174.600 -0.132 0.000 0.966 94 S CA -0.474 57.606 58.200 -0.201 0.000 0.911 94 S CB 0.086 63.182 63.200 -0.174 0.000 0.780 94 S HN 0.489 nan 8.310 nan 0.000 0.514 95 D N 2.084 122.424 120.400 -0.100 0.000 2.443 95 D HA 0.006 4.645 4.640 -0.001 0.000 0.239 95 D C 1.242 177.497 176.300 -0.076 0.000 1.136 95 D CA 0.242 54.240 54.000 -0.003 0.000 0.879 95 D CB 1.114 42.016 40.800 0.170 0.000 1.195 95 D HN 0.273 nan 8.370 nan 0.000 0.443 96 S N 3.831 119.500 115.700 -0.052 0.000 2.469 96 S HA -0.139 4.330 4.470 -0.001 0.000 0.238 96 S C 1.462 175.968 174.600 -0.157 0.000 0.998 96 S CA 0.678 58.814 58.200 -0.107 0.000 0.957 96 S CB 0.020 63.218 63.200 -0.005 0.000 0.764 96 S HN 0.536 nan 8.310 nan 0.000 0.514 97 R N 0.284 120.782 120.500 -0.004 0.000 2.317 97 R HA 0.307 4.646 4.340 -0.001 0.000 0.208 97 R C -0.599 175.753 176.300 0.087 0.000 0.914 97 R CA 0.038 56.248 56.100 0.184 0.000 1.060 97 R CB 0.425 30.822 30.300 0.162 0.000 1.015 97 R HN 0.295 nan 8.270 nan 0.000 0.498 98 V N 1.533 121.358 119.914 -0.149 0.000 2.459 98 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 98 V C -0.691 175.233 176.094 -0.283 0.000 1.029 98 V CA -0.566 61.717 62.300 -0.028 0.000 0.874 98 V CB 1.339 33.241 31.823 0.130 0.000 0.985 98 V HN -0.051 nan 8.190 nan 0.000 0.438 99 F N 2.769 122.761 119.950 0.070 0.000 2.551 99 F HA 0.521 5.048 4.527 -0.001 0.000 0.316 99 F C -0.398 175.662 175.800 0.433 0.000 1.089 99 F CA -0.712 57.377 58.000 0.148 0.000 0.915 99 F CB 1.883 40.814 39.000 -0.114 0.000 1.186 99 F HN 0.513 nan 8.300 nan 0.000 0.456 100 W N 6.036 127.600 121.300 0.441 0.000 2.475 100 W HA 0.645 5.305 4.660 -0.000 0.000 0.317 100 W C -1.808 174.869 176.519 0.263 0.000 1.046 100 W CA -1.173 56.370 57.345 0.330 0.000 1.215 100 W CB 1.802 31.391 29.460 0.214 0.000 1.335 100 W HN 0.509 nan 8.180 nan 0.000 0.471 101 M N 6.063 125.657 119.600 -0.011 0.000 2.142 101 M HA 0.177 4.656 4.480 -0.001 0.000 0.299 101 M C -0.950 175.296 176.300 -0.090 0.000 0.960 101 M CA -0.349 54.983 55.300 0.054 0.000 0.920 101 M CB 1.235 33.865 32.600 0.050 0.000 1.541 101 M HN 0.221 nan 8.290 nan 0.000 0.429 102 D N 5.269 125.715 120.400 0.077 0.000 2.350 102 D HA 0.296 4.936 4.640 -0.001 0.000 0.249 102 D C -0.619 175.672 176.300 -0.016 0.000 1.119 102 D CA 0.310 54.344 54.000 0.056 0.000 0.886 102 D CB 1.021 41.904 40.800 0.138 0.000 1.195 102 D HN 0.536 nan 8.370 nan 0.000 0.437 103 K N 0.326 120.694 120.400 -0.055 0.000 2.443 103 K HA 0.609 4.928 4.320 -0.001 0.000 0.251 103 K C 0.047 176.592 176.600 -0.092 0.000 0.972 103 K CA -0.875 55.373 56.287 -0.065 0.000 0.833 103 K CB 2.482 34.949 32.500 -0.054 0.000 1.317 103 K HN 0.059 nan 8.250 nan 0.000 0.441 104 R N -0.091 120.358 120.500 -0.086 0.000 2.369 104 R HA 0.181 4.520 4.340 -0.001 0.000 0.210 104 R C 0.247 176.645 176.300 0.164 0.000 0.881 104 R CA -0.043 56.046 56.100 -0.017 0.000 1.031 104 R CB 0.420 30.673 30.300 -0.078 0.000 1.184 104 R HN 0.649 nan 8.270 nan 0.000 0.581 105 H N -1.677 117.423 119.070 0.050 0.000 2.530 105 H HA 0.126 4.682 4.556 -0.000 0.000 0.342 105 H C 0.373 175.692 175.328 -0.014 0.000 1.312 105 H CA -0.934 55.107 56.048 -0.010 0.000 1.376 105 H CB 0.812 30.600 29.762 0.044 0.000 1.692 105 H HN -0.114 nan 8.280 nan 0.000 0.622 106 Y N -0.114 120.371 120.300 0.308 0.000 2.163 106 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 106 Y C 1.789 177.770 175.900 0.136 0.000 1.136 106 Y CA 0.730 58.898 58.100 0.113 0.000 1.147 106 Y CB -0.354 37.996 38.460 -0.182 0.000 0.987 106 Y HN 0.306 nan 8.280 nan 0.000 0.509 107 S N 0.519 116.462 115.700 0.405 0.000 2.549 107 S HA 0.333 4.803 4.470 -0.001 0.000 0.283 107 S C 1.386 176.101 174.600 0.190 0.000 1.320 107 S CA -0.068 58.331 58.200 0.332 0.000 1.058 107 S CB 0.966 64.401 63.200 0.391 0.000 0.882 107 S HN 0.390 nan 8.310 nan 0.000 0.498 108 A N 4.595 127.454 122.820 0.065 0.000 2.125 108 A HA 0.082 4.401 4.320 -0.001 0.000 0.219 108 A C 1.336 178.771 177.584 -0.248 0.000 1.156 108 A CA 1.079 53.024 52.037 -0.153 0.000 0.671 108 A CB -0.606 18.197 19.000 -0.328 0.000 0.794 108 A HN 0.865 nan 8.150 nan 0.000 0.459 109 F N -0.458 119.486 119.950 -0.009 0.000 2.473 109 F HA 0.154 4.681 4.527 -0.001 0.000 0.294 109 F C 1.573 177.383 175.800 0.017 0.000 1.103 109 F CA 0.653 58.641 58.000 -0.020 0.000 1.442 109 F CB -0.035 38.962 39.000 -0.006 0.000 1.097 109 F HN 0.055 nan 8.300 nan 0.000 0.547 110 S N 0.147 115.990 115.700 0.240 0.000 2.443 110 S HA 0.376 4.845 4.470 -0.001 0.000 0.284 110 S C 1.034 175.678 174.600 0.072 0.000 1.206 110 S CA 0.523 58.846 58.200 0.206 0.000 1.074 110 S CB -0.434 62.974 63.200 0.348 0.000 0.963 110 S HN 0.726 nan 8.310 nan 0.000 0.501 111 G N 3.609 112.437 108.800 0.048 0.000 2.153 111 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 111 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 111 G C 0.246 175.135 174.900 -0.018 0.000 0.994 111 G CA 0.639 45.728 45.100 -0.018 0.000 0.698 111 G HN 1.197 nan 8.290 nan 0.000 0.521 112 T N -3.037 111.518 114.554 0.002 0.000 2.919 112 T HA 0.606 4.955 4.350 -0.001 0.000 0.282 112 T C 0.482 175.177 174.700 -0.007 0.000 1.020 112 T CA 0.330 62.419 62.100 -0.018 0.000 0.994 112 T CB 1.968 70.798 68.868 -0.064 0.000 1.180 112 T HN 0.300 nan 8.240 nan 0.000 0.566 113 D N 0.021 120.407 120.400 -0.023 0.000 2.525 113 D HA 0.075 4.714 4.640 -0.001 0.000 0.229 113 D C 1.431 177.674 176.300 -0.096 0.000 1.202 113 D CA -0.476 53.510 54.000 -0.024 0.000 0.828 113 D CB -0.047 40.754 40.800 0.002 0.000 1.008 113 D HN 0.300 nan 8.370 nan 0.000 0.493 114 L N 1.162 122.276 121.223 -0.182 0.000 1.989 114 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 114 L C 1.718 178.422 176.870 -0.277 0.000 1.071 114 L CA 2.050 56.638 54.840 -0.419 0.000 0.749 114 L CB -0.835 40.778 42.059 -0.743 0.000 0.890 114 L HN -0.013 nan 8.230 nan 0.000 0.431 115 D N -0.697 119.730 120.400 0.045 0.000 2.123 115 D HA -0.232 4.407 4.640 -0.001 0.000 0.196 115 D C 2.196 178.538 176.300 0.070 0.000 0.992 115 D CA 1.868 55.991 54.000 0.205 0.000 0.833 115 D CB -0.181 40.786 40.800 0.279 0.000 0.954 115 D HN 0.502 nan 8.370 nan 0.000 0.455 116 I N 0.072 120.652 120.570 0.017 0.000 2.127 116 I HA -0.277 3.892 4.170 -0.001 0.000 0.241 116 I C 2.535 178.627 176.117 -0.042 0.000 1.075 116 I CA 0.997 62.296 61.300 -0.003 0.000 1.334 116 I CB -0.234 37.767 38.000 0.001 0.000 1.040 116 I HN 0.027 nan 8.210 nan 0.000 0.405 117 R N 0.628 121.062 120.500 -0.110 0.000 2.096 117 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 117 R C 2.238 178.433 176.300 -0.175 0.000 1.127 117 R CA 1.301 57.307 56.100 -0.157 0.000 0.968 117 R CB -0.847 29.306 30.300 -0.244 0.000 0.861 117 R HN 0.418 nan 8.270 nan 0.000 0.440 118 L N 0.326 121.424 121.223 -0.209 0.000 2.056 118 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 118 L C 2.687 179.571 176.870 0.023 0.000 1.078 118 L CA 1.094 55.862 54.840 -0.120 0.000 0.749 118 L CB -0.396 41.590 42.059 -0.123 0.000 0.901 118 L HN 0.048 nan 8.230 nan 0.000 0.433 119 R N 0.416 120.947 120.500 0.051 0.000 2.096 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 119 R C 2.040 178.347 176.300 0.012 0.000 1.127 119 R CA 1.134 57.258 56.100 0.040 0.000 0.968 119 R CB -0.431 29.887 30.300 0.029 0.000 0.861 119 R HN 0.507 nan 8.270 nan 0.000 0.440 120 E N 0.314 120.510 120.200 -0.007 0.000 2.118 120 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 120 E C 1.676 178.274 176.600 -0.005 0.000 0.992 120 E CA 1.148 57.546 56.400 -0.005 0.000 0.804 120 E CB -0.013 29.682 29.700 -0.010 0.000 0.741 120 E HN 0.233 nan 8.360 nan 0.000 0.458 121 R N -0.130 120.346 120.500 -0.039 0.000 2.334 121 R HA 0.157 4.497 4.340 -0.001 0.000 0.216 121 R C -0.142 176.195 176.300 0.061 0.000 0.905 121 R CA -0.142 55.939 56.100 -0.031 0.000 1.064 121 R CB 0.485 30.607 30.300 -0.297 0.000 1.046 121 R HN -0.059 nan 8.270 nan 0.000 0.508 122 R N -0.301 120.229 120.500 0.051 0.000 3.525 122 R HA -0.133 4.206 4.340 -0.001 0.000 0.276 122 R C -0.771 175.590 176.300 0.102 0.000 1.116 122 R CA 0.391 56.529 56.100 0.063 0.000 0.745 122 R CB -2.920 27.413 30.300 0.054 0.000 1.185 122 R HN 0.048 nan 8.270 nan 0.000 0.454 123 V N 1.401 121.399 119.914 0.140 0.000 2.572 123 V HA 0.053 4.173 4.120 -0.001 0.000 0.291 123 V C 1.740 177.979 176.094 0.241 0.000 1.039 123 V CA 1.027 63.448 62.300 0.202 0.000 1.055 123 V CB 1.682 33.626 31.823 0.201 0.000 0.969 123 V HN 0.547 nan 8.190 nan 0.000 0.482 124 S N 1.927 117.741 115.700 0.189 0.000 2.526 124 S HA 0.168 4.637 4.470 -0.001 0.000 0.220 124 S C 0.566 175.304 174.600 0.230 0.000 1.017 124 S CA -0.215 58.077 58.200 0.153 0.000 0.930 124 S CB 0.485 63.713 63.200 0.047 0.000 0.856 124 S HN 0.651 nan 8.310 nan 0.000 0.497 125 T N 2.852 117.531 114.554 0.209 0.000 2.879 125 T HA 0.633 4.982 4.350 -0.001 0.000 0.290 125 T C -0.670 174.083 174.700 0.089 0.000 0.993 125 T CA -0.621 61.564 62.100 0.143 0.000 0.975 125 T CB 1.862 70.778 68.868 0.080 0.000 0.981 125 T HN 0.369 nan 8.240 nan 0.000 0.439 126 V N 1.515 121.447 119.914 0.030 0.000 2.483 126 V HA 0.744 4.863 4.120 -0.001 0.000 0.295 126 V C -0.485 175.582 176.094 -0.045 0.000 1.035 126 V CA -1.007 61.260 62.300 -0.055 0.000 0.896 126 V CB 1.128 32.853 31.823 -0.163 0.000 0.986 126 V HN 0.845 nan 8.190 nan 0.000 0.447 127 I N 5.218 125.759 120.570 -0.049 0.000 2.362 127 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 127 I C -0.384 175.679 176.117 -0.089 0.000 0.994 127 I CA -0.355 60.908 61.300 -0.062 0.000 1.158 127 I CB 1.533 39.507 38.000 -0.043 0.000 1.315 127 I HN 0.463 nan 8.210 nan 0.000 0.451 128 L N 6.435 127.590 121.223 -0.115 0.000 2.309 128 L HA 0.663 5.002 4.340 -0.001 0.000 0.282 128 L C 0.150 176.956 176.870 -0.106 0.000 1.036 128 L CA -0.387 54.376 54.840 -0.128 0.000 0.806 128 L CB 1.690 43.641 42.059 -0.180 0.000 1.220 128 L HN 0.639 nan 8.230 nan 0.000 0.429 129 T N -0.797 113.699 114.554 -0.096 0.000 2.883 129 T HA 0.912 5.262 4.350 -0.001 0.000 0.301 129 T C -0.118 174.545 174.700 -0.062 0.000 1.158 129 T CA -0.137 61.914 62.100 -0.082 0.000 1.007 129 T CB 2.402 71.202 68.868 -0.113 0.000 1.186 129 T HN 1.083 nan 8.240 nan 0.000 0.499 130 G N -0.117 108.657 108.800 -0.042 0.000 2.306 130 G HA2 0.413 4.373 3.960 -0.001 0.000 0.262 130 G HA3 0.413 4.373 3.960 -0.001 0.000 0.262 130 G C -0.898 174.030 174.900 0.047 0.000 1.263 130 G CA 0.124 45.232 45.100 0.014 0.000 1.088 130 G HN 2.137 nan 8.290 nan 0.000 0.489 131 V N -2.573 117.346 119.914 0.008 0.000 3.007 131 V HA 0.901 5.021 4.120 -0.001 0.000 0.311 131 V C -0.191 175.783 176.094 -0.200 0.000 1.120 131 V CA -1.237 61.031 62.300 -0.052 0.000 0.980 131 V CB 1.673 33.473 31.823 -0.038 0.000 1.033 131 V HN 1.054 nan 8.190 nan 0.000 0.429 132 L N 2.149 123.277 121.223 -0.158 0.000 2.379 132 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 132 L C 1.865 178.774 176.870 0.066 0.000 1.084 132 L CA 0.516 55.335 54.840 -0.034 0.000 0.802 132 L CB 1.346 43.382 42.059 -0.038 0.000 1.175 132 L HN 0.931 nan 8.230 nan 0.000 0.448 133 T N -0.537 114.111 114.554 0.157 0.000 2.699 133 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 133 T C 0.965 175.798 174.700 0.222 0.000 1.036 133 T CA 1.903 64.146 62.100 0.238 0.000 1.147 133 T CB -0.250 68.802 68.868 0.307 0.000 0.862 133 T HN 0.817 nan 8.240 nan 0.000 0.446 134 D N -0.029 120.474 120.400 0.172 0.000 2.349 134 D HA 0.166 4.805 4.640 -0.001 0.000 0.214 134 D C 0.665 177.014 176.300 0.082 0.000 1.063 134 D CA -0.016 54.068 54.000 0.139 0.000 0.847 134 D CB 0.136 41.024 40.800 0.147 0.000 0.933 134 D HN 0.385 nan 8.370 nan 0.000 0.513 138 L N 1.050 122.508 121.223 0.392 0.000 2.012 138 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 138 L C 2.297 179.414 176.870 0.411 0.000 1.073 138 L CA 2.769 57.913 54.840 0.506 0.000 0.748 138 L CB -0.944 41.334 42.059 0.365 0.000 0.891 138 L HN 0.537 nan 8.230 nan 0.000 0.431 139 H N -1.571 117.610 119.070 0.184 0.000 2.353 139 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 139 H C 1.930 177.380 175.328 0.203 0.000 1.090 139 H CA 1.587 57.747 56.048 0.187 0.000 1.327 139 H CB -0.038 29.859 29.762 0.226 0.000 1.383 139 H HN 0.418 nan 8.280 nan 0.000 0.508 140 T N 0.689 115.438 114.554 0.325 0.000 2.746 140 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 140 T C 2.333 177.181 174.700 0.246 0.000 1.039 140 T CA 0.983 63.262 62.100 0.298 0.000 1.142 140 T CB -0.351 68.612 68.868 0.158 0.000 0.866 140 T HN 0.425 nan 8.240 nan 0.000 0.444 141 A N 1.084 123.988 122.820 0.140 0.000 1.902 141 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 141 A C 2.286 179.956 177.584 0.144 0.000 1.181 141 A CA 1.215 53.284 52.037 0.054 0.000 0.623 141 A CB -0.764 18.148 19.000 -0.148 0.000 0.818 141 A HN 0.519 nan 8.150 nan 0.000 0.443 142 I N -0.376 120.303 120.570 0.182 0.000 2.252 142 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 142 I C 1.975 178.162 176.117 0.117 0.000 1.102 142 I CA 1.422 62.816 61.300 0.157 0.000 1.385 142 I CB -0.407 37.659 38.000 0.110 0.000 1.064 142 I HN 0.218 nan 8.210 nan 0.000 0.414 143 D N 1.026 121.462 120.400 0.060 0.000 2.104 143 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 143 D C 2.270 178.373 176.300 -0.329 0.000 0.994 143 D CA 1.627 55.561 54.000 -0.111 0.000 0.830 143 D CB -0.185 40.576 40.800 -0.065 0.000 0.959 143 D HN 0.325 nan 8.370 nan 0.000 0.452 144 A N -0.064 122.603 122.820 -0.256 0.000 1.908 144 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 144 A C 2.234 179.849 177.584 0.051 0.000 1.181 144 A CA 1.570 53.517 52.037 -0.150 0.000 0.627 144 A CB -1.160 17.881 19.000 0.067 0.000 0.818 144 A HN 0.409 nan 8.150 nan 0.000 0.445 145 Y N 1.263 121.547 120.300 -0.026 0.000 2.145 145 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 145 Y C 2.174 178.048 175.900 -0.043 0.000 1.145 145 Y CA 2.214 60.307 58.100 -0.011 0.000 1.148 145 Y CB -0.216 38.250 38.460 0.010 0.000 0.981 145 Y HN 0.325 nan 8.280 nan 0.000 0.507 146 N N 0.417 119.158 118.700 0.068 0.000 2.309 146 N HA -0.119 4.621 4.740 -0.001 0.000 0.182 146 N C 1.430 176.850 175.510 -0.149 0.000 1.018 146 N CA 1.359 54.387 53.050 -0.037 0.000 0.876 146 N CB -0.324 38.179 38.487 0.028 0.000 0.972 146 N HN 0.428 nan 8.380 nan 0.000 0.434 147 L N -0.450 120.672 121.223 -0.167 0.000 2.591 147 L HA 0.181 4.520 4.340 -0.001 0.000 0.228 147 L C 1.066 177.748 176.870 -0.313 0.000 1.133 147 L CA 0.091 54.813 54.840 -0.197 0.000 0.880 147 L CB -0.256 41.706 42.059 -0.160 0.000 1.033 147 L HN 0.171 nan 8.230 nan 0.000 0.450 148 G N -1.061 107.560 108.800 -0.298 0.000 2.143 148 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.248 148 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.248 148 G C -0.050 174.645 174.900 -0.342 0.000 0.991 148 G CA -0.346 44.547 45.100 -0.344 0.000 0.689 148 G HN 0.287 nan 8.290 nan 0.000 0.522 149 Y N 1.043 121.261 120.300 -0.138 0.000 2.309 149 Y HA 0.424 4.973 4.550 -0.001 0.000 0.327 149 Y C 0.944 176.809 175.900 -0.058 0.000 1.172 149 Y CA -0.538 57.518 58.100 -0.074 0.000 1.280 149 Y CB 0.650 39.089 38.460 -0.036 0.000 1.234 149 Y HN 0.066 nan 8.280 nan 0.000 0.512 150 D N 2.895 123.364 120.400 0.116 0.000 2.414 150 D HA 0.245 4.885 4.640 -0.001 0.000 0.242 150 D C -0.474 175.881 176.300 0.091 0.000 1.129 150 D CA 0.476 54.522 54.000 0.076 0.000 0.885 150 D CB 0.627 41.457 40.800 0.051 0.000 1.198 150 D HN 0.325 nan 8.370 nan 0.000 0.437 151 I N 1.538 122.140 120.570 0.054 0.000 2.465 151 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 151 I C 0.132 176.234 176.117 -0.026 0.000 1.014 151 I CA -0.671 60.636 61.300 0.011 0.000 1.093 151 I CB 1.745 39.744 38.000 -0.001 0.000 1.267 151 I HN 0.070 nan 8.210 nan 0.000 0.431 152 E N 6.216 126.385 120.200 -0.052 0.000 2.199 152 E HA 0.557 4.906 4.350 -0.001 0.000 0.269 152 E C -1.172 175.363 176.600 -0.107 0.000 0.899 152 E CA -0.799 55.561 56.400 -0.067 0.000 0.772 152 E CB 2.766 32.437 29.700 -0.049 0.000 1.155 152 E HN 0.312 nan 8.360 nan 0.000 0.408 153 I N 2.774 123.280 120.570 -0.107 0.000 2.389 153 I HA 0.194 4.363 4.170 -0.001 0.000 0.288 153 I C -0.103 175.981 176.117 -0.055 0.000 0.999 153 I CA -0.892 60.338 61.300 -0.117 0.000 1.129 153 I CB 1.481 39.409 38.000 -0.120 0.000 1.288 153 I HN 0.296 nan 8.210 nan 0.000 0.444 154 V N 7.320 127.204 119.914 -0.051 0.000 2.352 154 V HA 0.087 4.207 4.120 -0.001 0.000 0.253 154 V C 1.622 177.720 176.094 0.006 0.000 1.083 154 V CA -0.321 61.959 62.300 -0.032 0.000 0.993 154 V CB 0.381 32.175 31.823 -0.048 0.000 1.111 154 V HN 0.793 nan 8.190 nan 0.000 0.490 155 K N 6.441 126.854 120.400 0.023 0.000 2.044 155 K HA -0.117 4.202 4.320 -0.001 0.000 0.210 155 K C -0.517 176.139 176.600 0.093 0.000 1.049 155 K CA 1.753 58.082 56.287 0.070 0.000 0.927 155 K CB -0.423 32.109 32.500 0.054 0.000 0.713 155 K HN 0.580 nan 8.250 nan 0.000 0.443 156 P HA 0.027 nan 4.420 nan 0.000 0.245 156 P C -0.348 176.957 177.300 0.009 0.000 1.212 156 P CA 0.775 63.896 63.100 0.035 0.000 0.774 156 P CB 0.431 32.140 31.700 0.015 0.000 0.999 157 A N -0.169 122.652 122.820 0.002 0.000 2.606 157 A HA 0.433 4.752 4.320 -0.001 0.000 0.290 157 A C 0.425 177.995 177.584 -0.024 0.000 1.174 157 A CA -0.231 51.776 52.037 -0.050 0.000 0.958 157 A CB 0.056 19.004 19.000 -0.088 0.000 1.194 157 A HN 0.087 nan 8.150 nan 0.000 0.526 158 V N -3.800 116.154 119.914 0.067 0.000 2.823 158 V HA 1.001 5.120 4.120 -0.001 0.000 0.312 158 V C -0.391 175.816 176.094 0.188 0.000 1.072 158 V CA -0.519 61.860 62.300 0.132 0.000 0.937 158 V CB 1.213 33.146 31.823 0.184 0.000 1.013 158 V HN 1.023 nan 8.190 nan 0.000 0.430 159 A N 2.115 125.023 122.820 0.148 0.000 2.594 159 A HA 0.932 5.251 4.320 -0.001 0.000 0.295 159 A C -0.653 176.969 177.584 0.063 0.000 1.071 159 A CA -0.086 51.972 52.037 0.034 0.000 0.685 159 A CB 1.907 20.893 19.000 -0.023 0.000 1.285 159 A HN 1.673 nan 8.150 nan 0.000 0.405 160 S N 0.034 115.734 115.700 -0.001 0.000 2.599 160 S HA 0.567 5.037 4.470 -0.001 0.000 0.287 160 S C 0.617 175.119 174.600 -0.165 0.000 1.105 160 S CA -0.288 57.905 58.200 -0.013 0.000 0.899 160 S CB 1.396 64.698 63.200 0.169 0.000 1.100 160 S HN 1.099 nan 8.310 nan 0.000 0.482 161 I N 1.681 122.018 120.570 -0.389 0.000 2.676 161 I HA 0.161 4.331 4.170 -0.001 0.000 0.259 161 I C -0.339 175.464 176.117 -0.522 0.000 1.194 161 I CA 0.373 61.324 61.300 -0.582 0.000 1.473 161 I CB 0.094 37.550 38.000 -0.906 0.000 1.096 161 I HN 0.512 nan 8.210 nan 0.000 0.443 162 W N 2.103 123.407 121.300 0.006 0.000 2.294 162 W HA 0.330 4.990 4.660 0.001 0.000 0.314 162 W C -1.749 174.793 176.519 0.040 0.000 1.044 162 W CA -2.229 55.125 57.345 0.014 0.000 1.284 162 W CB 0.125 29.591 29.460 0.011 0.000 1.231 162 W HN -0.047 nan 8.180 nan 0.000 0.419 163 P HA -0.252 nan 4.420 nan 0.000 0.216 163 P C 1.442 178.862 177.300 0.200 0.000 1.150 163 P CA 2.206 65.399 63.100 0.155 0.000 0.837 163 P CB 0.214 31.969 31.700 0.092 0.000 0.786 164 E N 0.249 120.558 120.200 0.181 0.000 2.150 164 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 164 E C 1.391 178.086 176.600 0.159 0.000 0.985 164 E CA 1.197 57.681 56.400 0.140 0.000 0.814 164 E CB -1.192 28.559 29.700 0.085 0.000 0.752 164 E HN 0.192 nan 8.360 nan 0.000 0.466 165 N N 0.711 119.528 118.700 0.195 0.000 2.216 165 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 165 N C 1.728 177.374 175.510 0.226 0.000 1.017 165 N CA 1.360 54.520 53.050 0.183 0.000 0.861 165 N CB -0.737 37.879 38.487 0.216 0.000 0.986 165 N HN 0.440 nan 8.380 nan 0.000 0.428 166 H N 0.916 120.073 119.070 0.145 0.000 2.352 166 H HA -0.000 4.555 4.556 -0.001 0.000 0.299 166 H C 1.702 177.061 175.328 0.052 0.000 1.097 166 H CA 1.673 57.778 56.048 0.094 0.000 1.311 166 H CB 0.183 29.995 29.762 0.084 0.000 1.377 166 H HN 0.078 nan 8.280 nan 0.000 0.504 167 Q N -0.411 119.452 119.800 0.105 0.000 2.079 167 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 167 Q C 2.330 178.306 176.000 -0.040 0.000 0.974 167 Q CA 1.396 57.208 55.803 0.016 0.000 0.840 167 Q CB -0.702 28.086 28.738 0.083 0.000 0.898 167 Q HN 0.551 nan 8.270 nan 0.000 0.430 168 F N 1.338 121.229 119.950 -0.097 0.000 2.095 168 F HA -0.226 4.300 4.527 -0.003 0.000 0.298 168 F C 2.139 177.800 175.800 -0.231 0.000 1.104 168 F CA 1.692 59.617 58.000 -0.125 0.000 1.232 168 F CB -0.332 38.603 39.000 -0.107 0.000 0.987 168 F HN 0.046 nan 8.300 nan 0.000 0.475 169 A N 0.931 123.627 122.820 -0.207 0.000 1.877 169 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 169 A C 2.313 179.218 177.584 -1.132 0.000 1.186 169 A CA 1.856 53.495 52.037 -0.665 0.000 0.620 169 A CB -1.268 17.455 19.000 -0.461 0.000 0.822 169 A HN 0.525 nan 8.150 nan 0.000 0.443 170 L N -0.697 120.129 121.223 -0.661 0.000 2.042 170 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 170 L C 2.841 179.533 176.870 -0.297 0.000 1.076 170 L CA 1.167 55.778 54.840 -0.381 0.000 0.749 170 L CB -0.911 40.998 42.059 -0.251 0.000 0.893 170 L HN 0.508 nan 8.230 nan 0.000 0.432 171 G N -1.311 107.287 108.800 -0.338 0.000 2.418 171 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 171 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 171 G C 1.344 176.037 174.900 -0.345 0.000 1.158 171 G CA 1.044 45.970 45.100 -0.290 0.000 0.771 171 G HN 0.410 nan 8.290 nan 0.000 0.545 172 H N -0.238 118.435 119.070 -0.662 0.000 2.321 172 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 172 H C 2.301 177.480 175.328 -0.248 0.000 1.087 172 H CA 1.631 57.335 56.048 -0.574 0.000 1.319 172 H CB -0.150 29.137 29.762 -0.791 0.000 1.379 172 H HN 0.281 nan 8.280 nan 0.000 0.501 173 F N 1.021 120.910 119.950 -0.102 0.000 2.095 173 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 173 F C 2.637 178.359 175.800 -0.129 0.000 1.104 173 F CA 1.669 59.615 58.000 -0.089 0.000 1.232 173 F CB -0.940 38.030 39.000 -0.050 0.000 0.987 173 F HN 0.190 nan 8.300 nan 0.000 0.475 174 K N -0.053 120.378 120.400 0.052 0.000 2.007 174 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 174 K C 1.784 178.346 176.600 -0.063 0.000 1.047 174 K CA 1.492 57.774 56.287 -0.007 0.000 0.937 174 K CB -0.044 32.443 32.500 -0.022 0.000 0.718 174 K HN 0.097 nan 8.250 nan 0.000 0.438 175 N N -0.624 117.999 118.700 -0.128 0.000 2.395 175 N HA -0.028 4.712 4.740 -0.001 0.000 0.175 175 N C 1.163 176.557 175.510 -0.194 0.000 1.029 175 N CA 1.125 54.090 53.050 -0.141 0.000 0.897 175 N CB 0.370 38.770 38.487 -0.145 0.000 0.991 175 N HN 0.191 nan 8.380 nan 0.000 0.441 176 T N 0.425 114.783 114.554 -0.327 0.000 3.038 176 T HA 0.289 4.638 4.350 -0.001 0.000 0.244 176 T C 1.849 176.292 174.700 -0.427 0.000 1.016 176 T CA 0.053 61.887 62.100 -0.443 0.000 1.098 176 T CB 0.464 68.831 68.868 -0.836 0.000 0.954 176 T HN 0.014 nan 8.240 nan 0.000 0.469 177 L N 0.645 121.658 121.223 -0.349 0.000 2.529 177 L HA 0.324 4.663 4.340 -0.001 0.000 0.223 177 L C 1.825 178.729 176.870 0.057 0.000 1.113 177 L CA 0.345 55.036 54.840 -0.248 0.000 0.861 177 L CB -0.433 41.582 42.059 -0.073 0.000 1.012 177 L HN 0.484 nan 8.230 nan 0.000 0.461 178 G N 1.116 109.921 108.800 0.009 0.000 2.198 178 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 178 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 178 G C 0.420 175.350 174.900 0.050 0.000 1.025 178 G CA 0.228 45.355 45.100 0.045 0.000 0.769 178 G HN 0.516 nan 8.290 nan 0.000 0.507 179 A N -0.495 122.353 122.820 0.047 0.000 2.386 179 A HA 0.630 4.949 4.320 -0.001 0.000 0.248 179 A C 0.693 178.278 177.584 0.002 0.000 1.082 179 A CA 0.552 52.605 52.037 0.027 0.000 0.789 179 A CB 0.475 19.483 19.000 0.013 0.000 1.025 179 A HN 0.621 nan 8.150 nan 0.000 0.490 180 K N 1.860 122.247 120.400 -0.022 0.000 2.248 180 K HA 0.480 4.799 4.320 -0.001 0.000 0.281 180 K C -1.134 175.427 176.600 -0.065 0.000 1.054 180 K CA -0.232 56.022 56.287 -0.055 0.000 0.903 180 K CB 0.305 32.769 32.500 -0.059 0.000 1.077 180 K HN 0.645 nan 8.250 nan 0.000 0.474 181 L N 5.736 126.911 121.223 -0.080 0.000 2.281 181 L HA 0.319 4.658 4.340 -0.001 0.000 0.285 181 L C 0.026 176.831 176.870 -0.108 0.000 1.074 181 L CA -0.822 53.977 54.840 -0.068 0.000 0.817 181 L CB 1.014 43.047 42.059 -0.044 0.000 1.168 181 L HN 0.435 nan 8.230 nan 0.000 0.434 182 V N -0.739 119.128 119.914 -0.078 0.000 3.046 182 V HA 0.672 4.791 4.120 -0.001 0.000 0.316 182 V C -0.641 175.423 176.094 -0.050 0.000 1.104 182 V CA -0.915 61.337 62.300 -0.080 0.000 1.006 182 V CB 2.089 33.870 31.823 -0.071 0.000 1.058 182 V HN 0.739 nan 8.190 nan 0.000 0.440 183 D N 0.978 121.352 120.400 -0.043 0.000 2.539 183 D HA 0.219 4.858 4.640 -0.001 0.000 0.276 183 D C 1.050 177.334 176.300 -0.026 0.000 1.206 183 D CA 0.102 54.088 54.000 -0.024 0.000 1.081 183 D CB 0.306 41.098 40.800 -0.013 0.000 1.142 183 D HN 0.726 nan 8.370 nan 0.000 0.595 184 E N -0.283 119.905 120.200 -0.020 0.000 2.409 184 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 184 E C 0.116 176.702 176.600 -0.024 0.000 1.024 184 E CA 0.654 57.039 56.400 -0.026 0.000 0.861 184 E CB -0.507 29.179 29.700 -0.022 0.000 0.788 184 E HN 0.360 nan 8.360 nan 0.000 0.521 185 N N 0.996 119.686 118.700 -0.017 0.000 2.322 185 N HA 0.135 4.874 4.740 -0.001 0.000 0.194 185 N C 0.460 175.960 175.510 -0.017 0.000 1.126 185 N CA 0.097 53.139 53.050 -0.013 0.000 0.845 185 N CB 0.353 38.837 38.487 -0.004 0.000 0.976 185 N HN 0.166 nan 8.380 nan 0.000 0.475 186 L N -0.227 120.980 121.223 -0.026 0.000 4.040 186 L HA -0.250 4.089 4.340 -0.001 0.000 0.410 186 L C -0.710 176.143 176.870 -0.029 0.000 1.187 186 L CA 0.419 55.240 54.840 -0.031 0.000 0.956 186 L CB -1.673 40.370 42.059 -0.028 0.000 2.022 186 L HN 0.189 nan 8.230 nan 0.000 0.897 187 N N 1.068 119.751 118.700 -0.028 0.000 2.456 187 N HA 0.247 4.986 4.740 -0.001 0.000 0.288 187 N C 0.101 175.568 175.510 -0.073 0.000 1.059 187 N CA -0.373 52.661 53.050 -0.027 0.000 0.946 187 N CB 1.443 39.930 38.487 0.000 0.000 1.150 187 N HN 0.215 nan 8.380 nan 0.000 0.479 188 E N 1.763 121.891 120.200 -0.120 0.000 2.414 188 E HA 0.053 4.402 4.350 -0.001 0.000 0.263 188 E C -0.665 175.697 176.600 -0.398 0.000 1.000 188 E CA -0.076 56.147 56.400 -0.295 0.000 0.914 188 E CB 0.524 29.970 29.700 -0.422 0.000 0.948 188 E HN 0.367 nan 8.360 nan 0.000 0.444 189 L N 5.082 126.065 121.223 -0.399 0.000 2.309 189 L HA 0.416 4.756 4.340 -0.001 0.000 0.282 189 L C -0.455 176.152 176.870 -0.438 0.000 1.036 189 L CA -0.616 54.053 54.840 -0.284 0.000 0.806 189 L CB 0.693 42.682 42.059 -0.116 0.000 1.220 189 L HN 0.537 nan 8.230 nan 0.000 0.429 190 F N 0.000 119.956 119.950 0.010 0.000 2.286 190 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 190 F CA 0.000 58.004 58.000 0.007 0.000 1.383 190 F CB 0.000 39.003 39.000 0.005 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574