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 3if7_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDXXSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.023 176.000 0.038 0.000 1.003 3 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 4 L N 2.725 123.981 121.223 0.055 0.000 2.525 4 L HA 0.273 4.612 4.340 -0.001 0.000 0.278 4 L C 0.646 177.555 176.870 0.065 0.000 1.218 4 L CA 0.697 55.590 54.840 0.089 0.000 0.878 4 L CB 0.466 42.592 42.059 0.111 0.000 1.127 4 L HN 0.897 nan 8.230 nan 0.000 0.492 5 T N -1.950 112.641 114.554 0.061 0.000 2.944 5 T HA 0.194 4.543 4.350 -0.001 0.000 0.284 5 T C 0.811 175.543 174.700 0.052 0.000 1.010 5 T CA -0.825 61.301 62.100 0.043 0.000 1.025 5 T CB 1.770 70.651 68.868 0.022 0.000 1.079 5 T HN 0.697 nan 8.240 nan 0.000 0.516 6 E N 0.628 120.852 120.200 0.040 0.000 2.065 6 E HA -0.269 4.080 4.350 -0.001 0.000 0.201 6 E C 2.457 179.077 176.600 0.033 0.000 1.016 6 E CA 2.174 58.598 56.400 0.041 0.000 0.818 6 E CB -0.505 29.210 29.700 0.025 0.000 0.749 6 E HN 0.890 nan 8.360 nan 0.000 0.453 7 E N 0.675 120.882 120.200 0.012 0.000 2.077 7 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 7 E C 1.792 178.373 176.600 -0.031 0.000 0.989 7 E CA 1.601 57.996 56.400 -0.008 0.000 0.800 7 E CB -0.706 28.983 29.700 -0.018 0.000 0.746 7 E HN 0.480 nan 8.360 nan 0.000 0.452 8 Q N -0.729 119.050 119.800 -0.036 0.000 2.079 8 Q HA 0.036 4.375 4.340 -0.001 0.000 0.200 8 Q C 2.466 178.432 176.000 -0.056 0.000 0.974 8 Q CA 1.315 57.045 55.803 -0.123 0.000 0.840 8 Q CB -0.194 28.510 28.738 -0.057 0.000 0.898 8 Q HN 0.631 nan 8.270 nan 0.000 0.430 9 I N 0.623 121.280 120.570 0.144 0.000 2.208 9 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 9 I C 2.354 178.619 176.117 0.247 0.000 1.097 9 I CA 1.078 62.567 61.300 0.315 0.000 1.363 9 I CB -0.313 37.838 38.000 0.252 0.000 1.051 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 A N 0.304 123.182 122.820 0.096 0.000 1.898 10 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 10 A C 2.185 179.790 177.584 0.035 0.000 1.181 10 A CA 1.506 53.568 52.037 0.040 0.000 0.620 10 A CB -0.518 18.487 19.000 0.008 0.000 0.819 10 A HN 0.421 nan 8.150 nan 0.000 0.442 11 E N -0.878 119.312 120.200 -0.018 0.000 2.058 11 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 11 E C 1.604 178.237 176.600 0.054 0.000 0.997 11 E CA 1.423 57.791 56.400 -0.054 0.000 0.801 11 E CB -0.333 29.247 29.700 -0.200 0.000 0.746 11 E HN 0.643 nan 8.360 nan 0.000 0.450 12 F N 1.263 121.369 119.950 0.259 0.000 2.216 12 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 12 F C 2.301 178.425 175.800 0.540 0.000 1.085 12 F CA 1.057 59.327 58.000 0.450 0.000 1.326 12 F CB -0.397 38.879 39.000 0.460 0.000 1.027 12 F HN -0.097 nan 8.300 nan 0.000 0.497 13 K N 0.824 121.479 120.400 0.425 0.000 2.097 13 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 13 K C 1.984 178.633 176.600 0.081 0.000 1.050 13 K CA 1.432 57.686 56.287 -0.055 0.000 0.938 13 K CB -0.326 31.905 32.500 -0.448 0.000 0.718 13 K HN 0.110 nan 8.250 nan 0.000 0.442 14 E N 0.050 120.318 120.200 0.113 0.000 2.077 14 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 14 E C 1.687 178.398 176.600 0.186 0.000 0.989 14 E CA 1.545 58.012 56.400 0.110 0.000 0.800 14 E CB -0.437 29.310 29.700 0.078 0.000 0.746 14 E HN 0.344 nan 8.360 nan 0.000 0.452 15 A N -0.032 122.971 122.820 0.305 0.000 1.902 15 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 15 A C 2.203 180.011 177.584 0.373 0.000 1.181 15 A CA 1.480 53.770 52.037 0.422 0.000 0.623 15 A CB -1.029 18.366 19.000 0.659 0.000 0.818 15 A HN 0.490 nan 8.150 nan 0.000 0.443 16 F N 1.980 121.917 119.950 -0.023 0.000 2.126 16 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 16 F C 2.717 178.465 175.800 -0.086 0.000 1.096 16 F CA 2.112 59.847 58.000 -0.441 0.000 1.255 16 F CB -0.277 38.458 39.000 -0.441 0.000 0.997 16 F HN 0.319 nan 8.300 nan 0.000 0.479 17 S N 0.348 116.101 115.700 0.088 0.000 2.442 17 S HA -0.159 4.311 4.470 -0.001 0.000 0.236 17 S C 1.980 176.560 174.600 -0.033 0.000 1.007 17 S CA 1.264 59.468 58.200 0.006 0.000 0.965 17 S CB -1.061 62.172 63.200 0.055 0.000 0.773 17 S HN 0.523 nan 8.310 nan 0.000 0.504 18 L N -1.005 120.226 121.223 0.014 0.000 2.217 18 L HA 0.095 4.434 4.340 -0.001 0.000 0.211 18 L C 2.088 178.871 176.870 -0.146 0.000 1.107 18 L CA 1.010 55.818 54.840 -0.053 0.000 0.783 18 L CB -0.495 41.532 42.059 -0.053 0.000 0.919 18 L HN 0.294 nan 8.230 nan 0.000 0.442 19 F N -0.174 119.664 119.950 -0.186 0.000 2.219 19 F HA -0.070 4.456 4.527 -0.002 0.000 0.294 19 F C 1.422 177.057 175.800 -0.274 0.000 1.086 19 F CA 0.419 58.292 58.000 -0.210 0.000 1.330 19 F CB -0.104 38.741 39.000 -0.258 0.000 1.047 19 F HN -0.025 nan 8.300 nan 0.000 0.495 20 D N 0.922 121.183 120.400 -0.231 0.000 2.600 20 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 20 D C 1.220 177.451 176.300 -0.114 0.000 1.119 20 D CA 0.183 54.029 54.000 -0.256 0.000 1.051 20 D CB 0.045 40.571 40.800 -0.457 0.000 1.106 20 D HN -0.067 nan 8.370 nan 0.000 0.491 21 K N 1.246 121.602 120.400 -0.073 0.000 2.063 21 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 21 K C 1.197 177.777 176.600 -0.033 0.000 1.048 21 K CA 1.307 57.564 56.287 -0.050 0.000 0.928 21 K CB -0.200 32.275 32.500 -0.042 0.000 0.713 21 K HN 0.514 nan 8.250 nan 0.000 0.442 22 D N -0.759 119.625 120.400 -0.027 0.000 2.349 22 D HA 0.016 4.655 4.640 -0.001 0.000 0.224 22 D C 1.007 177.304 176.300 -0.004 0.000 1.029 22 D CA 0.774 54.767 54.000 -0.012 0.000 0.879 22 D CB -0.171 40.626 40.800 -0.006 0.000 0.906 22 D HN 0.263 nan 8.370 nan 0.000 0.528 23 G N 1.862 110.658 108.800 -0.007 0.000 2.160 23 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.251 23 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.251 23 G C 0.533 175.453 174.900 0.034 0.000 1.008 23 G CA 0.569 45.676 45.100 0.013 0.000 0.724 23 G HN 0.576 nan 8.290 nan 0.000 0.514 24 D N -0.358 120.063 120.400 0.036 0.000 2.339 24 D HA 0.333 4.972 4.640 -0.001 0.000 0.217 24 D C 1.757 178.108 176.300 0.085 0.000 1.050 24 D CA 0.611 54.640 54.000 0.048 0.000 0.856 24 D CB -0.556 40.265 40.800 0.034 0.000 0.922 24 D HN 1.544 nan 8.370 nan 0.000 0.518 25 G N 0.185 109.069 108.800 0.140 0.000 2.157 25 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 25 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 25 G C 0.335 175.439 174.900 0.339 0.000 0.979 25 G CA 0.601 45.851 45.100 0.251 0.000 0.650 25 G HN 0.899 nan 8.290 nan 0.000 0.529 26 T N -1.728 112.955 114.554 0.213 0.000 2.909 26 T HA 0.736 5.085 4.350 -0.001 0.000 0.299 26 T C -0.398 174.331 174.700 0.049 0.000 1.073 26 T CA -0.892 61.329 62.100 0.201 0.000 0.999 26 T CB 2.462 71.407 68.868 0.128 0.000 1.098 26 T HN 0.583 nan 8.240 nan 0.000 0.477 27 I N 3.333 123.920 120.570 0.028 0.000 2.321 27 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 27 I C 1.087 177.218 176.117 0.025 0.000 0.998 27 I CA -0.668 60.606 61.300 -0.043 0.000 1.227 27 I CB 1.731 39.675 38.000 -0.093 0.000 1.368 27 I HN 0.952 nan 8.210 nan 0.000 0.466 28 T N 0.047 114.616 114.554 0.025 0.000 2.912 28 T HA 0.177 4.526 4.350 -0.001 0.000 0.280 28 T C 1.435 176.160 174.700 0.042 0.000 0.989 28 T CA -0.063 62.057 62.100 0.033 0.000 0.995 28 T CB 1.397 70.280 68.868 0.025 0.000 1.077 28 T HN 0.733 nan 8.240 nan 0.000 0.531 29 T N -0.697 113.880 114.554 0.039 0.000 2.737 29 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 29 T C 1.653 176.378 174.700 0.041 0.000 1.040 29 T CA 1.266 63.391 62.100 0.042 0.000 1.142 29 T CB -0.606 68.281 68.868 0.032 0.000 0.861 29 T HN 0.704 nan 8.240 nan 0.000 0.456 30 K N 1.040 121.458 120.400 0.030 0.000 2.057 30 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 30 K C 2.625 179.240 176.600 0.026 0.000 1.049 30 K CA 1.661 57.962 56.287 0.023 0.000 0.931 30 K CB -0.134 32.374 32.500 0.014 0.000 0.714 30 K HN 0.555 nan 8.250 nan 0.000 0.440 31 E N 0.710 120.929 120.200 0.033 0.000 2.072 31 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 31 E C 1.970 178.620 176.600 0.083 0.000 0.985 31 E CA 0.646 57.068 56.400 0.038 0.000 0.801 31 E CB -0.027 29.691 29.700 0.030 0.000 0.750 31 E HN 0.087 nan 8.360 nan 0.000 0.452 32 L N 0.797 122.095 121.223 0.125 0.000 2.046 32 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 32 L C 2.174 179.109 176.870 0.108 0.000 1.077 32 L CA 2.195 57.146 54.840 0.186 0.000 0.747 32 L CB -0.896 41.264 42.059 0.167 0.000 0.896 32 L HN 0.103 nan 8.230 nan 0.000 0.432 33 G N -1.838 107.000 108.800 0.063 0.000 2.446 33 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 33 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 33 G C 1.462 176.370 174.900 0.013 0.000 1.168 33 G CA 1.273 46.395 45.100 0.036 0.000 0.771 33 G HN 0.431 nan 8.290 nan 0.000 0.551 34 T N 0.704 115.260 114.554 0.003 0.000 2.684 34 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 34 T C 2.548 177.216 174.700 -0.054 0.000 1.036 34 T CA 1.383 63.468 62.100 -0.024 0.000 1.148 34 T CB -0.325 68.527 68.868 -0.027 0.000 0.863 34 T HN 0.064 nan 8.240 nan 0.000 0.436 35 V N 1.678 121.552 119.914 -0.068 0.000 2.295 35 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 35 V C 2.518 178.559 176.094 -0.088 0.000 1.049 35 V CA 1.758 63.966 62.300 -0.153 0.000 1.024 35 V CB -0.601 31.029 31.823 -0.322 0.000 0.648 35 V HN 0.509 nan 8.190 nan 0.000 0.447 36 M N -0.756 118.836 119.600 -0.014 0.000 2.159 36 M HA -0.182 4.297 4.480 -0.001 0.000 0.263 36 M C 2.409 178.697 176.300 -0.020 0.000 1.063 36 M CA 1.783 57.087 55.300 0.006 0.000 1.110 36 M CB -0.600 32.029 32.600 0.048 0.000 1.374 36 M HN 0.225 nan 8.290 nan 0.000 0.411 37 R N 0.389 120.875 120.500 -0.023 0.000 2.096 37 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 37 R C 2.489 178.760 176.300 -0.049 0.000 1.127 37 R CA 1.814 57.896 56.100 -0.030 0.000 0.968 37 R CB -0.472 29.814 30.300 -0.023 0.000 0.861 37 R HN 0.479 nan 8.270 nan 0.000 0.440 38 S N 0.627 116.288 115.700 -0.065 0.000 2.447 38 S HA -0.029 4.440 4.470 -0.001 0.000 0.233 38 S C 1.632 176.173 174.600 -0.098 0.000 1.006 38 S CA 0.737 58.888 58.200 -0.080 0.000 0.957 38 S CB -0.099 63.045 63.200 -0.093 0.000 0.773 38 S HN 0.241 nan 8.310 nan 0.000 0.507 39 L N 1.097 122.260 121.223 -0.100 0.000 2.685 39 L HA 0.426 4.765 4.340 -0.001 0.000 0.233 39 L C 1.585 178.400 176.870 -0.092 0.000 1.173 39 L CA 0.166 54.931 54.840 -0.124 0.000 0.961 39 L CB -0.428 41.556 42.059 -0.125 0.000 1.217 39 L HN 0.531 nan 8.230 nan 0.000 0.478 40 G N -0.571 108.189 108.800 -0.068 0.000 2.143 40 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.249 40 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.249 40 G C 0.197 175.080 174.900 -0.030 0.000 0.981 40 G CA -0.142 44.927 45.100 -0.051 0.000 0.665 40 G HN 0.348 nan 8.290 nan 0.000 0.528 41 Q N -0.977 118.810 119.800 -0.020 0.000 2.204 41 Q HA 0.637 4.976 4.340 -0.001 0.000 0.254 41 Q C 0.316 176.316 176.000 0.000 0.000 0.981 41 Q CA 0.093 55.895 55.803 -0.001 0.000 0.897 41 Q CB 1.328 30.074 28.738 0.014 0.000 1.273 41 Q HN 0.939 nan 8.270 nan 0.000 0.464 42 N N 1.283 119.987 118.700 0.007 0.000 2.672 42 N HA 0.266 5.005 4.740 -0.001 0.000 0.295 42 N C -2.425 173.092 175.510 0.012 0.000 1.924 42 N CA -1.017 52.036 53.050 0.006 0.000 0.851 42 N CB 0.219 38.707 38.487 0.002 0.000 1.281 42 N HN 0.343 nan 8.380 nan 0.000 0.494 43 P HA 0.230 nan 4.420 nan 0.000 0.271 43 P C 0.521 177.832 177.300 0.018 0.000 1.218 43 P CA 0.312 63.425 63.100 0.022 0.000 0.780 43 P CB 0.905 32.624 31.700 0.032 0.000 0.901 44 T N -1.198 113.366 114.554 0.017 0.000 2.788 44 T HA 0.035 4.384 4.350 -0.001 0.000 0.287 44 T C 1.490 176.201 174.700 0.017 0.000 1.007 44 T CA -0.484 61.624 62.100 0.015 0.000 1.005 44 T CB 0.669 69.545 68.868 0.013 0.000 1.012 44 T HN 0.554 nan 8.240 nan 0.000 0.530 45 E N 1.431 121.640 120.200 0.015 0.000 2.114 45 E HA -0.262 4.087 4.350 -0.001 0.000 0.199 45 E C 2.111 178.721 176.600 0.017 0.000 1.008 45 E CA 2.020 58.430 56.400 0.016 0.000 0.810 45 E CB -1.242 28.466 29.700 0.013 0.000 0.739 45 E HN 0.809 nan 8.360 nan 0.000 0.456 46 A N 1.130 123.959 122.820 0.015 0.000 1.929 46 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 46 A C 2.267 179.861 177.584 0.017 0.000 1.176 46 A CA 1.511 53.557 52.037 0.014 0.000 0.628 46 A CB -0.588 18.419 19.000 0.012 0.000 0.816 46 A HN 0.290 nan 8.150 nan 0.000 0.444 47 E N -0.098 120.113 120.200 0.019 0.000 2.058 47 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 47 E C 2.059 178.676 176.600 0.027 0.000 0.997 47 E CA 1.300 57.713 56.400 0.022 0.000 0.801 47 E CB -0.729 28.985 29.700 0.023 0.000 0.746 47 E HN 0.690 nan 8.360 nan 0.000 0.450 48 L N 0.393 121.633 121.223 0.029 0.000 2.042 48 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 48 L C 2.933 179.822 176.870 0.032 0.000 1.076 48 L CA 1.681 56.543 54.840 0.036 0.000 0.749 48 L CB -0.531 41.550 42.059 0.037 0.000 0.893 48 L HN 0.305 nan 8.230 nan 0.000 0.432 49 Q N -0.310 119.505 119.800 0.025 0.000 2.096 49 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 49 Q C 1.841 177.853 176.000 0.019 0.000 0.982 49 Q CA 1.619 57.435 55.803 0.022 0.000 0.850 49 Q CB -0.153 28.596 28.738 0.018 0.000 0.901 49 Q HN 0.489 nan 8.270 nan 0.000 0.422 50 D N 0.272 120.683 120.400 0.018 0.000 2.117 50 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 50 D C 1.840 178.149 176.300 0.016 0.000 0.987 50 D CA 1.212 55.221 54.000 0.015 0.000 0.829 50 D CB -0.105 40.704 40.800 0.015 0.000 0.961 50 D HN 0.253 nan 8.370 nan 0.000 0.460 51 M N 0.018 119.631 119.600 0.022 0.000 2.067 51 M HA -0.098 4.381 4.480 -0.001 0.000 0.260 51 M C 2.336 178.647 176.300 0.018 0.000 1.069 51 M CA 1.095 56.409 55.300 0.024 0.000 1.117 51 M CB -0.118 32.505 32.600 0.040 0.000 1.334 51 M HN -0.025 nan 8.290 nan 0.000 0.407 52 I N 0.260 120.845 120.570 0.024 0.000 2.208 52 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 52 I C 2.108 178.232 176.117 0.013 0.000 1.097 52 I CA 1.413 62.726 61.300 0.022 0.000 1.363 52 I CB -0.706 37.312 38.000 0.030 0.000 1.051 52 I HN 0.418 nan 8.210 nan 0.000 0.413 53 N N 0.982 119.689 118.700 0.011 0.000 2.223 53 N HA -0.213 4.526 4.740 -0.001 0.000 0.185 53 N C 1.728 177.236 175.510 -0.002 0.000 1.016 53 N CA 1.241 54.294 53.050 0.005 0.000 0.863 53 N CB 0.042 38.533 38.487 0.006 0.000 0.983 53 N HN 0.187 nan 8.380 nan 0.000 0.429 54 E N -0.436 119.761 120.200 -0.005 0.000 2.204 54 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 54 E C 1.822 178.406 176.600 -0.026 0.000 0.989 54 E CA 1.051 57.442 56.400 -0.015 0.000 0.824 54 E CB -0.105 29.585 29.700 -0.015 0.000 0.756 54 E HN 0.546 nan 8.360 nan 0.000 0.477 55 V N -1.417 118.482 119.914 -0.025 0.000 3.565 55 V HA 0.129 4.248 4.120 -0.001 0.000 0.260 55 V C 0.669 176.749 176.094 -0.023 0.000 1.231 55 V CA 0.169 62.446 62.300 -0.038 0.000 1.100 55 V CB 0.127 31.926 31.823 -0.040 0.000 0.807 55 V HN -0.158 nan 8.190 nan 0.000 0.454 56 D N 1.364 121.759 120.400 -0.009 0.000 2.522 56 D HA 0.553 5.192 4.640 -0.001 0.000 0.218 56 D C 1.360 177.657 176.300 -0.006 0.000 1.149 56 D CA 0.558 54.558 54.000 0.001 0.000 0.981 56 D CB 1.065 41.872 40.800 0.011 0.000 1.041 56 D HN 0.328 nan 8.370 nan 0.000 0.518 57 A N 3.341 126.152 122.820 -0.015 0.000 1.940 57 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 57 A C 1.697 179.274 177.584 -0.011 0.000 1.176 57 A CA 1.704 53.729 52.037 -0.020 0.000 0.631 57 A CB -0.227 18.754 19.000 -0.031 0.000 0.814 57 A HN 0.598 nan 8.150 nan 0.000 0.446 58 D N -2.260 118.137 120.400 -0.005 0.000 2.340 58 D HA 0.261 4.900 4.640 -0.001 0.000 0.220 58 D C 1.161 177.463 176.300 0.003 0.000 1.039 58 D CA 0.868 54.868 54.000 -0.001 0.000 0.866 58 D CB -0.694 40.107 40.800 0.002 0.000 0.913 58 D HN 0.812 nan 8.370 nan 0.000 0.523 59 G N 1.810 110.613 108.800 0.004 0.000 2.153 59 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.252 59 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.252 59 G C 0.834 175.741 174.900 0.010 0.000 0.994 59 G CA 0.567 45.671 45.100 0.006 0.000 0.698 59 G HN 0.585 nan 8.290 nan 0.000 0.521 60 N N 0.371 119.080 118.700 0.014 0.000 2.461 60 N HA 0.323 5.062 4.740 -0.001 0.000 0.188 60 N C 1.732 177.255 175.510 0.021 0.000 1.134 60 N CA 1.180 54.241 53.050 0.018 0.000 0.878 60 N CB -0.316 38.183 38.487 0.021 0.000 0.972 60 N HN 1.665 nan 8.380 nan 0.000 0.456 61 G N -0.908 107.905 108.800 0.022 0.000 2.175 61 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 61 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 61 G C 0.073 174.992 174.900 0.031 0.000 0.982 61 G CA 0.649 45.763 45.100 0.023 0.000 0.641 61 G HN 0.917 nan 8.290 nan 0.000 0.527 62 T N -1.891 112.686 114.554 0.039 0.000 2.865 62 T HA 0.754 5.104 4.350 -0.001 0.000 0.294 62 T C -0.728 174.013 174.700 0.069 0.000 1.119 62 T CA -1.028 61.103 62.100 0.052 0.000 1.007 62 T CB 2.469 71.371 68.868 0.057 0.000 1.225 62 T HN 0.442 nan 8.240 nan 0.000 0.515 63 I N 3.248 123.876 120.570 0.097 0.000 2.330 63 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 63 I C -0.169 176.102 176.117 0.257 0.000 1.001 63 I CA -0.703 60.684 61.300 0.145 0.000 1.193 63 I CB 0.676 38.765 38.000 0.148 0.000 1.345 63 I HN 0.884 nan 8.210 nan 0.000 0.461 64 D N 4.346 124.864 120.400 0.197 0.000 2.437 64 D HA 0.125 4.764 4.640 -0.001 0.000 0.259 64 D C 0.918 177.241 176.300 0.040 0.000 1.118 64 D CA -0.587 53.529 54.000 0.194 0.000 1.017 64 D CB 0.823 41.673 40.800 0.084 0.000 1.120 64 D HN 0.310 nan 8.370 nan 0.000 0.541 65 F N 0.517 120.161 119.950 -0.511 0.000 2.134 65 F HA 0.044 4.570 4.527 -0.002 0.000 0.299 65 F C -1.123 174.533 175.800 -0.240 0.000 1.097 65 F CA 0.661 58.183 58.000 -0.797 0.000 1.264 65 F CB -1.266 37.154 39.000 -0.967 0.000 1.001 65 F HN 0.274 nan 8.300 nan 0.000 0.479 66 P HA -0.163 nan 4.420 nan 0.000 0.218 66 P C 1.226 178.375 177.300 -0.251 0.000 1.149 66 P CA 1.894 64.816 63.100 -0.298 0.000 0.817 66 P CB -0.084 31.545 31.700 -0.118 0.000 0.785 67 E N -1.678 118.438 120.200 -0.140 0.000 2.107 67 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 67 E C 1.753 178.296 176.600 -0.094 0.000 0.982 67 E CA 0.670 57.016 56.400 -0.090 0.000 0.809 67 E CB -0.579 29.115 29.700 -0.010 0.000 0.756 67 E HN 0.217 nan 8.360 nan 0.000 0.459 68 F N 1.198 121.007 119.950 -0.235 0.000 2.134 68 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 68 F C 2.070 177.631 175.800 -0.399 0.000 1.097 68 F CA 0.929 58.796 58.000 -0.221 0.000 1.264 68 F CB -0.029 38.975 39.000 0.006 0.000 1.001 68 F HN 0.005 nan 8.300 nan 0.000 0.479 69 L N 0.073 121.025 121.223 -0.451 0.000 2.093 69 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 69 L C 2.248 178.841 176.870 -0.461 0.000 1.085 69 L CA 2.224 56.708 54.840 -0.592 0.000 0.755 69 L CB -1.203 40.396 42.059 -0.767 0.000 0.904 69 L HN 0.148 nan 8.230 nan 0.000 0.435 70 T N -0.281 114.066 114.554 -0.346 0.000 2.720 70 T HA -0.280 4.069 4.350 -0.001 0.000 0.268 70 T C 1.860 176.400 174.700 -0.266 0.000 1.037 70 T CA 2.041 63.991 62.100 -0.251 0.000 1.144 70 T CB -0.294 68.464 68.868 -0.183 0.000 0.864 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 M N 0.293 119.705 119.600 -0.313 0.000 2.099 71 M HA -0.089 4.390 4.480 -0.001 0.000 0.262 71 M C 1.981 178.040 176.300 -0.402 0.000 1.067 71 M CA 1.629 56.733 55.300 -0.326 0.000 1.124 71 M CB -0.199 32.189 32.600 -0.353 0.000 1.353 71 M HN 0.127 nan 8.290 nan 0.000 0.410 72 M N 0.545 119.780 119.600 -0.608 0.000 2.132 72 M HA -0.057 4.423 4.480 -0.001 0.000 0.263 72 M C 2.534 178.510 176.300 -0.540 0.000 1.065 72 M CA 1.671 56.534 55.300 -0.728 0.000 1.122 72 M CB -1.866 29.852 32.600 -1.470 0.000 1.365 72 M HN 0.485 nan 8.290 nan 0.000 0.411 73 A N 1.835 124.375 122.820 -0.467 0.000 1.884 73 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 73 A C 2.263 179.750 177.584 -0.161 0.000 1.197 73 A CA 2.698 54.589 52.037 -0.242 0.000 0.637 73 A CB -0.888 17.999 19.000 -0.188 0.000 0.827 73 A HN 0.654 nan 8.150 nan 0.000 0.450 74 R N -1.746 118.652 120.500 -0.170 0.000 2.148 74 R HA 0.114 4.453 4.340 -0.001 0.000 0.223 74 R C 0.900 177.138 176.300 -0.104 0.000 1.088 74 R CA 0.931 56.961 56.100 -0.118 0.000 0.985 74 R CB -0.549 29.683 30.300 -0.112 0.000 0.880 74 R HN 0.181 nan 8.270 nan 0.000 0.451 75 K N -0.755 119.566 120.400 -0.133 0.000 1.888 75 K HA -0.202 4.117 4.320 -0.001 0.000 0.330 75 K C 0.444 176.992 176.600 -0.087 0.000 1.719 75 K CA 1.681 57.904 56.287 -0.108 0.000 0.669 75 K CB -1.294 31.161 32.500 -0.075 0.000 0.941 75 K HN 0.361 nan 8.250 nan 0.000 0.795 76 M N 1.010 120.568 119.600 -0.070 0.000 2.494 76 M HA 0.660 5.139 4.480 -0.001 0.000 0.300 76 M C 0.562 176.835 176.300 -0.045 0.000 1.189 76 M CA -0.237 55.032 55.300 -0.051 0.000 0.982 76 M CB 1.292 33.868 32.600 -0.040 0.000 1.534 76 M HN 0.915 nan 8.290 nan 0.000 0.488 77 K N -0.133 120.247 120.400 -0.033 0.000 2.137 77 K HA 0.672 4.991 4.320 -0.001 0.000 0.251 77 K C -0.354 176.236 176.600 -0.016 0.000 1.048 77 K CA -0.026 56.245 56.287 -0.027 0.000 0.873 77 K CB -0.757 31.727 32.500 -0.027 0.000 1.442 77 K HN 0.824 nan 8.250 nan 0.000 0.467 82 E N 1.627 121.868 120.200 0.068 0.000 2.055 82 E HA -0.295 4.054 4.350 -0.001 0.000 0.209 82 E C 1.628 178.300 176.600 0.120 0.000 1.036 82 E CA 2.186 58.645 56.400 0.098 0.000 0.849 82 E CB -0.952 28.790 29.700 0.071 0.000 0.767 82 E HN 0.699 nan 8.360 nan 0.000 0.461 83 E N 0.131 120.381 120.200 0.084 0.000 2.153 83 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 83 E C 2.349 179.015 176.600 0.110 0.000 0.988 83 E CA 1.883 58.331 56.400 0.081 0.000 0.811 83 E CB -0.233 29.498 29.700 0.050 0.000 0.746 83 E HN 0.673 nan 8.360 nan 0.000 0.466 84 E N 0.414 120.682 120.200 0.113 0.000 2.110 84 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 84 E C 1.983 178.706 176.600 0.204 0.000 0.988 84 E CA 1.529 58.008 56.400 0.132 0.000 0.804 84 E CB -0.820 28.945 29.700 0.108 0.000 0.745 84 E HN 0.421 nan 8.360 nan 0.000 0.458 85 I N -0.332 120.380 120.570 0.235 0.000 2.252 85 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 85 I C 2.876 179.285 176.117 0.486 0.000 1.102 85 I CA 1.016 62.538 61.300 0.369 0.000 1.385 85 I CB -0.174 38.007 38.000 0.302 0.000 1.064 85 I HN 0.149 nan 8.210 nan 0.000 0.414 86 R N 1.030 121.759 120.500 0.381 0.000 2.096 86 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 86 R C 2.086 178.529 176.300 0.238 0.000 1.127 86 R CA 1.444 57.715 56.100 0.284 0.000 0.968 86 R CB -0.450 29.888 30.300 0.063 0.000 0.861 86 R HN 0.514 nan 8.270 nan 0.000 0.440 87 E N 0.134 120.448 120.200 0.190 0.000 2.077 87 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 87 E C 1.979 178.685 176.600 0.177 0.000 0.989 87 E CA 1.307 57.795 56.400 0.146 0.000 0.800 87 E CB -0.114 29.655 29.700 0.114 0.000 0.746 87 E HN 0.321 nan 8.360 nan 0.000 0.452 88 A N 0.857 123.846 122.820 0.282 0.000 1.898 88 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 88 A C 1.973 179.743 177.584 0.309 0.000 1.181 88 A CA 0.956 53.216 52.037 0.372 0.000 0.620 88 A CB -0.713 18.635 19.000 0.581 0.000 0.819 88 A HN 0.317 nan 8.150 nan 0.000 0.442 89 F N 0.941 120.863 119.950 -0.048 0.000 2.091 89 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 89 F C 2.434 178.158 175.800 -0.127 0.000 1.103 89 F CA 2.047 59.758 58.000 -0.481 0.000 1.228 89 F CB -0.174 38.596 39.000 -0.382 0.000 0.984 89 F HN 0.115 nan 8.300 nan 0.000 0.477 90 R N -0.251 120.261 120.500 0.021 0.000 2.152 90 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 90 R C 2.138 178.376 176.300 -0.103 0.000 1.117 90 R CA 1.293 57.366 56.100 -0.045 0.000 0.981 90 R CB -0.842 29.479 30.300 0.034 0.000 0.870 90 R HN 0.281 nan 8.270 nan 0.000 0.451 91 V N 0.572 120.428 119.914 -0.096 0.000 2.332 91 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 91 V C 1.825 177.709 176.094 -0.350 0.000 1.055 91 V CA 1.907 64.071 62.300 -0.227 0.000 1.038 91 V CB -0.448 31.189 31.823 -0.310 0.000 0.651 91 V HN 0.161 nan 8.190 nan 0.000 0.450 92 F N -0.381 119.441 119.950 -0.213 0.000 2.262 92 F HA 0.115 4.641 4.527 -0.000 0.000 0.292 92 F C 1.434 177.069 175.800 -0.276 0.000 1.081 92 F CA 0.816 58.684 58.000 -0.221 0.000 1.355 92 F CB -0.115 38.723 39.000 -0.270 0.000 1.069 92 F HN 0.107 nan 8.300 nan 0.000 0.506 93 D N 0.770 120.999 120.400 -0.284 0.000 2.688 93 D HA 0.024 4.663 4.640 -0.001 0.000 0.228 93 D C 1.221 177.454 176.300 -0.112 0.000 1.116 93 D CA 0.227 54.065 54.000 -0.270 0.000 1.023 93 D CB 0.010 40.493 40.800 -0.529 0.000 1.100 93 D HN -0.128 nan 8.370 nan 0.000 0.487 94 K N 0.958 121.326 120.400 -0.054 0.000 2.211 94 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 94 K C 1.075 177.670 176.600 -0.008 0.000 1.050 94 K CA 0.754 57.023 56.287 -0.032 0.000 0.945 94 K CB 0.026 32.517 32.500 -0.014 0.000 0.732 94 K HN 0.510 nan 8.250 nan 0.000 0.451 95 D N -0.708 119.699 120.400 0.011 0.000 2.349 95 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 95 D C 1.115 177.433 176.300 0.030 0.000 1.029 95 D CA 0.815 54.830 54.000 0.024 0.000 0.879 95 D CB -0.128 40.695 40.800 0.038 0.000 0.906 95 D HN 0.192 nan 8.370 nan 0.000 0.528 96 G N 1.740 110.555 108.800 0.026 0.000 2.168 96 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.263 96 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.263 96 G C 0.838 175.786 174.900 0.080 0.000 0.977 96 G CA 0.569 45.696 45.100 0.045 0.000 0.659 96 G HN 0.596 nan 8.290 nan 0.000 0.533 97 N N 0.623 119.387 118.700 0.106 0.000 2.461 97 N HA 0.324 5.063 4.740 -0.001 0.000 0.188 97 N C 1.669 177.315 175.510 0.228 0.000 1.134 97 N CA 1.086 54.232 53.050 0.160 0.000 0.878 97 N CB -0.340 38.248 38.487 0.170 0.000 0.972 97 N HN 1.683 nan 8.380 nan 0.000 0.456 98 G N -1.325 107.590 108.800 0.192 0.000 2.175 98 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 98 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 98 G C -0.690 174.158 174.900 -0.086 0.000 0.982 98 G CA 0.249 45.412 45.100 0.105 0.000 0.641 98 G HN 0.420 nan 8.290 nan 0.000 0.527 99 Y N -0.495 119.944 120.300 0.232 0.000 2.421 99 Y HA 0.632 5.181 4.550 -0.002 0.000 0.339 99 Y C 0.446 176.380 175.900 0.057 0.000 0.996 99 Y CA -1.154 57.057 58.100 0.185 0.000 1.046 99 Y CB 1.443 39.969 38.460 0.110 0.000 1.226 99 Y HN 0.094 nan 8.280 nan 0.000 0.445 100 I N 3.606 124.258 120.570 0.136 0.000 2.337 100 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 100 I C 0.271 176.437 176.117 0.082 0.000 1.046 100 I CA -0.247 61.065 61.300 0.020 0.000 1.324 100 I CB 0.630 38.583 38.000 -0.077 0.000 1.409 100 I HN 0.635 nan 8.210 nan 0.000 0.494 101 S N 4.815 120.552 115.700 0.062 0.000 2.652 101 S HA 0.504 4.973 4.470 -0.001 0.000 0.270 101 S C 1.208 175.815 174.600 0.011 0.000 1.243 101 S CA -0.250 57.975 58.200 0.041 0.000 0.999 101 S CB 1.829 65.044 63.200 0.026 0.000 0.973 101 S HN 0.680 nan 8.310 nan 0.000 0.544 102 A N 1.430 124.247 122.820 -0.004 0.000 1.933 102 A HA 0.134 4.453 4.320 -0.001 0.000 0.218 102 A C 2.331 179.870 177.584 -0.075 0.000 1.175 102 A CA 1.792 53.816 52.037 -0.022 0.000 0.628 102 A CB -1.633 17.354 19.000 -0.022 0.000 0.814 102 A HN 1.321 nan 8.150 nan 0.000 0.444 103 A N -0.223 122.528 122.820 -0.115 0.000 1.898 103 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 103 A C 1.904 179.241 177.584 -0.412 0.000 1.181 103 A CA 1.609 53.474 52.037 -0.288 0.000 0.620 103 A CB -0.530 18.332 19.000 -0.230 0.000 0.819 103 A HN 0.619 nan 8.150 nan 0.000 0.442 104 E N -0.750 119.368 120.200 -0.137 0.000 2.058 104 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 104 E C 1.940 178.579 176.600 0.065 0.000 0.997 104 E CA 1.358 57.764 56.400 0.011 0.000 0.801 104 E CB -0.273 29.464 29.700 0.061 0.000 0.746 104 E HN 0.503 nan 8.360 nan 0.000 0.450 105 L N 1.243 122.511 121.223 0.076 0.000 2.046 105 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 105 L C 2.315 179.244 176.870 0.099 0.000 1.077 105 L CA 1.750 56.692 54.840 0.170 0.000 0.747 105 L CB -0.301 41.820 42.059 0.102 0.000 0.896 105 L HN -0.076 nan 8.230 nan 0.000 0.432 106 R N -1.668 118.821 120.500 -0.018 0.000 2.092 106 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 106 R C 2.268 178.589 176.300 0.035 0.000 1.119 106 R CA 1.713 57.798 56.100 -0.025 0.000 0.970 106 R CB -0.388 29.850 30.300 -0.103 0.000 0.864 106 R HN 0.595 nan 8.270 nan 0.000 0.440 107 H N -0.898 118.191 119.070 0.031 0.000 2.353 107 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 107 H C 2.141 177.461 175.328 -0.014 0.000 1.090 107 H CA 1.374 57.425 56.048 0.003 0.000 1.327 107 H CB 0.198 29.957 29.762 -0.005 0.000 1.383 107 H HN 0.005 nan 8.280 nan 0.000 0.508 108 V N 0.868 120.853 119.914 0.119 0.000 2.287 108 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 108 V C 2.340 178.447 176.094 0.021 0.000 1.053 108 V CA 1.509 63.809 62.300 0.001 0.000 1.027 108 V CB -0.310 31.446 31.823 -0.112 0.000 0.646 108 V HN 0.448 nan 8.190 nan 0.000 0.447 109 M N -0.448 119.197 119.600 0.075 0.000 2.175 109 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 109 M C 2.264 178.583 176.300 0.031 0.000 1.063 109 M CA 1.766 57.103 55.300 0.062 0.000 1.119 109 M CB -1.657 30.991 32.600 0.080 0.000 1.377 109 M HN 0.397 nan 8.290 nan 0.000 0.415 110 T N 0.559 115.140 114.554 0.045 0.000 2.777 110 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 110 T C 1.692 176.394 174.700 0.003 0.000 1.040 110 T CA 1.512 63.631 62.100 0.032 0.000 1.141 110 T CB -0.356 68.547 68.868 0.060 0.000 0.868 110 T HN 0.296 nan 8.240 nan 0.000 0.444 111 N N 0.771 119.468 118.700 -0.006 0.000 2.289 111 N HA 0.028 4.767 4.740 -0.001 0.000 0.184 111 N C 1.317 176.791 175.510 -0.059 0.000 1.016 111 N CA 0.622 53.649 53.050 -0.039 0.000 0.872 111 N CB -0.354 38.100 38.487 -0.056 0.000 0.973 111 N HN 0.351 nan 8.380 nan 0.000 0.433 112 L N -1.295 119.891 121.223 -0.062 0.000 2.599 112 L HA 0.216 4.555 4.340 -0.001 0.000 0.230 112 L C 1.160 177.988 176.870 -0.070 0.000 1.141 112 L CA 0.328 55.112 54.840 -0.092 0.000 0.877 112 L CB -0.256 41.740 42.059 -0.104 0.000 1.009 112 L HN 0.243 nan 8.230 nan 0.000 0.447 113 G N 0.795 109.571 108.800 -0.041 0.000 2.147 113 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.244 113 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.244 113 G C 0.036 174.927 174.900 -0.015 0.000 1.005 113 G CA 0.221 45.304 45.100 -0.028 0.000 0.713 113 G HN 0.404 nan 8.290 nan 0.000 0.515 114 E N 0.581 120.779 120.200 -0.005 0.000 2.109 114 E HA 0.577 4.926 4.350 -0.001 0.000 0.278 114 E C -0.068 176.542 176.600 0.016 0.000 0.954 114 E CA -0.543 55.863 56.400 0.010 0.000 0.779 114 E CB 0.674 30.388 29.700 0.023 0.000 1.093 114 E HN 0.047 nan 8.360 nan 0.000 0.401 115 K N 4.487 124.895 120.400 0.013 0.000 2.264 115 K HA 0.431 4.750 4.320 -0.001 0.000 0.277 115 K C -0.539 176.071 176.600 0.015 0.000 1.067 115 K CA -0.445 55.851 56.287 0.015 0.000 0.900 115 K CB 0.229 32.736 32.500 0.010 0.000 1.124 115 K HN 0.512 nan 8.250 nan 0.000 0.469 116 L N 1.873 123.107 121.223 0.017 0.000 2.334 116 L HA 0.519 4.859 4.340 -0.001 0.000 0.273 116 L C 1.132 178.008 176.870 0.010 0.000 1.013 116 L CA -0.850 54.000 54.840 0.015 0.000 0.816 116 L CB 2.168 44.239 42.059 0.020 0.000 1.278 116 L HN 0.758 nan 8.230 nan 0.000 0.431 117 T N -3.168 111.390 114.554 0.007 0.000 2.813 117 T HA 0.077 4.426 4.350 -0.001 0.000 0.297 117 T C 0.576 175.277 174.700 0.002 0.000 1.036 117 T CA -0.504 61.598 62.100 0.004 0.000 1.044 117 T CB 0.888 69.758 68.868 0.003 0.000 0.993 117 T HN 0.543 nan 8.240 nan 0.000 0.535 118 D N -0.235 120.165 120.400 -0.001 0.000 2.144 118 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 118 D C 1.947 178.245 176.300 -0.003 0.000 0.984 118 D CA 1.286 55.283 54.000 -0.004 0.000 0.834 118 D CB -0.172 40.624 40.800 -0.005 0.000 0.955 118 D HN 0.857 nan 8.370 nan 0.000 0.465 119 E N 0.845 121.044 120.200 -0.001 0.000 2.058 119 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 119 E C 1.600 178.200 176.600 -0.001 0.000 0.997 119 E CA 1.103 57.502 56.400 -0.001 0.000 0.801 119 E CB 0.044 29.743 29.700 -0.001 0.000 0.746 119 E HN 0.355 nan 8.360 nan 0.000 0.450 120 E N -0.017 120.184 120.200 0.001 0.000 2.047 120 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 120 E C 2.276 178.879 176.600 0.004 0.000 0.987 120 E CA 1.419 57.821 56.400 0.003 0.000 0.799 120 E CB 0.088 29.792 29.700 0.007 0.000 0.752 120 E HN 0.148 nan 8.360 nan 0.000 0.449 121 V N 1.577 121.494 119.914 0.005 0.000 2.295 121 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 121 V C 2.380 178.475 176.094 0.002 0.000 1.049 121 V CA 2.421 64.724 62.300 0.005 0.000 1.024 121 V CB -1.364 30.458 31.823 -0.002 0.000 0.648 121 V HN 0.508 nan 8.190 nan 0.000 0.447 122 D N -0.648 119.751 120.400 -0.001 0.000 2.123 122 D HA -0.260 4.379 4.640 -0.001 0.000 0.196 122 D C 1.991 178.290 176.300 -0.001 0.000 0.992 122 D CA 1.578 55.578 54.000 -0.001 0.000 0.833 122 D CB -0.479 40.320 40.800 -0.002 0.000 0.954 122 D HN 0.678 nan 8.370 nan 0.000 0.455 123 E N -0.820 119.378 120.200 -0.002 0.000 2.085 123 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 123 E C 2.423 179.018 176.600 -0.008 0.000 0.994 123 E CA 1.166 57.563 56.400 -0.006 0.000 0.801 123 E CB -0.217 29.478 29.700 -0.007 0.000 0.743 123 E HN 0.582 nan 8.360 nan 0.000 0.453 124 M N 0.277 119.874 119.600 -0.005 0.000 2.086 124 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 124 M C 2.291 178.585 176.300 -0.011 0.000 1.067 124 M CA 1.150 56.444 55.300 -0.009 0.000 1.116 124 M CB -0.227 32.375 32.600 0.002 0.000 1.348 124 M HN 0.127 nan 8.290 nan 0.000 0.407 125 I N -0.049 120.520 120.570 -0.003 0.000 2.208 125 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 125 I C 2.453 178.575 176.117 0.007 0.000 1.097 125 I CA 1.682 62.985 61.300 0.005 0.000 1.363 125 I CB -1.137 36.870 38.000 0.013 0.000 1.051 125 I HN 0.371 nan 8.210 nan 0.000 0.413 126 R N 0.631 121.133 120.500 0.003 0.000 2.096 126 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 126 R C 2.198 178.496 176.300 -0.003 0.000 1.127 126 R CA 1.177 57.278 56.100 0.002 0.000 0.968 126 R CB 0.043 30.342 30.300 -0.001 0.000 0.861 126 R HN 0.376 nan 8.270 nan 0.000 0.440 127 E N -0.475 119.718 120.200 -0.012 0.000 2.110 127 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 127 E C 1.631 178.218 176.600 -0.021 0.000 0.988 127 E CA 1.347 57.734 56.400 -0.020 0.000 0.804 127 E CB 0.022 29.703 29.700 -0.032 0.000 0.745 127 E HN 0.410 nan 8.360 nan 0.000 0.458 128 A N 1.078 123.889 122.820 -0.016 0.000 2.095 128 A HA -0.034 4.285 4.320 -0.001 0.000 0.212 128 A C 0.896 178.486 177.584 0.011 0.000 1.162 128 A CA -0.123 51.906 52.037 -0.013 0.000 0.753 128 A CB 0.156 19.149 19.000 -0.010 0.000 0.840 128 A HN 0.008 nan 8.150 nan 0.000 0.468 129 D N -0.209 120.204 120.400 0.021 0.000 2.425 129 D HA 0.281 4.920 4.640 -0.001 0.000 0.247 129 D C 0.784 177.099 176.300 0.025 0.000 1.147 129 D CA 0.227 54.249 54.000 0.037 0.000 0.879 129 D CB 0.488 41.310 40.800 0.037 0.000 1.179 129 D HN 0.291 nan 8.370 nan 0.000 0.456 130 I N 1.776 122.365 120.570 0.031 0.000 3.300 130 I HA -0.022 4.147 4.170 -0.001 0.000 0.279 130 I C 1.425 177.559 176.117 0.027 0.000 1.172 130 I CA 0.051 61.364 61.300 0.021 0.000 1.431 130 I CB 0.129 38.138 38.000 0.015 0.000 1.240 130 I HN 0.385 nan 8.210 nan 0.000 0.453 131 D N 0.757 121.182 120.400 0.041 0.000 2.323 131 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 131 D C 1.598 177.919 176.300 0.036 0.000 0.973 131 D CA 0.941 54.966 54.000 0.041 0.000 0.874 131 D CB -0.070 40.764 40.800 0.057 0.000 0.930 131 D HN 0.328 nan 8.370 nan 0.000 0.521 132 G N 1.409 110.230 108.800 0.036 0.000 2.143 132 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.249 132 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.249 132 G C 0.626 175.541 174.900 0.026 0.000 0.981 132 G CA 0.521 45.637 45.100 0.027 0.000 0.665 132 G HN 0.540 nan 8.290 nan 0.000 0.528 133 D N 0.208 120.630 120.400 0.038 0.000 2.378 133 D HA 0.297 4.936 4.640 -0.001 0.000 0.227 133 D C 1.886 178.198 176.300 0.020 0.000 1.012 133 D CA 0.912 54.927 54.000 0.024 0.000 0.905 133 D CB -0.792 40.023 40.800 0.024 0.000 0.895 133 D HN 1.662 nan 8.370 nan 0.000 0.532 134 G N -0.383 108.436 108.800 0.032 0.000 2.148 134 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 134 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 134 G C -0.016 174.912 174.900 0.046 0.000 0.981 134 G CA 0.408 45.525 45.100 0.028 0.000 0.670 134 G HN 0.534 nan 8.290 nan 0.000 0.528 135 Q N -1.458 118.394 119.800 0.086 0.000 2.544 135 Q HA 0.659 4.998 4.340 -0.001 0.000 0.291 135 Q C -0.936 175.175 176.000 0.185 0.000 1.068 135 Q CA -1.043 54.845 55.803 0.143 0.000 0.785 135 Q CB 2.872 31.728 28.738 0.197 0.000 1.481 135 Q HN 0.218 nan 8.270 nan 0.000 0.430 136 V N 2.801 122.836 119.914 0.202 0.000 2.334 136 V HA 0.218 4.337 4.120 -0.001 0.000 0.281 136 V C -0.233 176.027 176.094 0.278 0.000 1.016 136 V CA -0.793 61.632 62.300 0.209 0.000 0.832 136 V CB 0.741 32.671 31.823 0.179 0.000 0.999 136 V HN 0.749 nan 8.190 nan 0.000 0.439 137 N N 3.397 122.206 118.700 0.181 0.000 2.405 137 N HA 0.126 4.865 4.740 -0.001 0.000 0.269 137 N C 0.820 176.307 175.510 -0.039 0.000 1.249 137 N CA -0.587 52.456 53.050 -0.012 0.000 0.974 137 N CB 0.489 38.845 38.487 -0.219 0.000 1.204 137 N HN 0.467 nan 8.380 nan 0.000 0.565 138 Y N -1.015 118.968 120.300 -0.527 0.000 2.242 138 Y HA -0.079 4.470 4.550 -0.001 0.000 0.291 138 Y C 2.601 178.362 175.900 -0.232 0.000 1.137 138 Y CA 2.832 60.471 58.100 -0.767 0.000 1.181 138 Y CB -0.804 37.089 38.460 -0.944 0.000 0.989 138 Y HN 0.721 nan 8.280 nan 0.000 0.527 139 E N 0.683 120.793 120.200 -0.151 0.000 2.110 139 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 139 E C 1.820 178.346 176.600 -0.123 0.000 0.988 139 E CA 1.664 57.986 56.400 -0.130 0.000 0.804 139 E CB -0.797 28.886 29.700 -0.028 0.000 0.745 139 E HN 0.804 nan 8.360 nan 0.000 0.458 140 E N -1.206 118.963 120.200 -0.052 0.000 2.072 140 E HA -0.023 4.326 4.350 -0.001 0.000 0.191 140 E C 1.932 178.526 176.600 -0.009 0.000 0.985 140 E CA 1.025 57.420 56.400 -0.009 0.000 0.801 140 E CB -0.249 29.481 29.700 0.049 0.000 0.750 140 E HN 0.596 nan 8.360 nan 0.000 0.452 141 F N 1.165 121.020 119.950 -0.159 0.000 2.134 141 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 141 F C 2.115 177.779 175.800 -0.226 0.000 1.097 141 F CA 1.055 58.971 58.000 -0.141 0.000 1.264 141 F CB -0.143 38.851 39.000 -0.010 0.000 1.001 141 F HN -0.198 nan 8.300 nan 0.000 0.479 142 V N 0.359 120.116 119.914 -0.262 0.000 2.332 142 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 142 V C 2.287 178.258 176.094 -0.204 0.000 1.055 142 V CA 2.299 64.424 62.300 -0.293 0.000 1.038 142 V CB -0.802 30.804 31.823 -0.363 0.000 0.651 142 V HN 0.423 nan 8.190 nan 0.000 0.450 143 Q N -1.040 118.663 119.800 -0.162 0.000 2.224 143 Q HA -0.157 4.183 4.340 -0.001 0.000 0.203 143 Q C 2.233 178.160 176.000 -0.121 0.000 0.970 143 Q CA 1.574 57.310 55.803 -0.113 0.000 0.865 143 Q CB -0.167 28.524 28.738 -0.078 0.000 0.922 143 Q HN 0.691 nan 8.270 nan 0.000 0.445 144 M N -0.374 119.127 119.600 -0.165 0.000 2.175 144 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 144 M C 1.491 177.681 176.300 -0.184 0.000 1.063 144 M CA 1.214 56.410 55.300 -0.173 0.000 1.119 144 M CB 0.182 32.645 32.600 -0.229 0.000 1.377 144 M HN 0.165 nan 8.290 nan 0.000 0.415 145 M N 0.668 120.119 119.600 -0.249 0.000 2.447 145 M HA 0.071 4.550 4.480 -0.001 0.000 0.264 145 M C 1.199 177.424 176.300 -0.125 0.000 1.095 145 M CA 0.814 55.985 55.300 -0.215 0.000 1.125 145 M CB -0.921 31.525 32.600 -0.256 0.000 1.389 145 M HN 0.352 nan 8.290 nan 0.000 0.459 146 T N 0.000 114.488 114.554 -0.109 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 146 T CA 0.000 62.055 62.100 -0.074 0.000 1.349 146 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658