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 1k5b_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.424 176.300 0.207 0.000 2.045 2 D CA 0.000 54.165 54.000 0.274 0.000 0.868 2 D CB 0.000 41.031 40.800 0.385 0.000 0.688 3 N N 0.623 119.423 118.700 0.168 0.000 2.399 3 N HA 0.037 4.724 4.740 -0.088 0.000 0.250 3 N C 1.730 177.339 175.510 0.164 0.000 1.272 3 N CA 0.557 53.682 53.050 0.125 0.000 0.928 3 N CB 1.465 40.002 38.487 0.083 0.000 1.158 3 N HN 0.419 nan 8.380 nan 0.000 0.463 4 S N 2.269 118.037 115.700 0.114 0.000 2.372 4 S HA -0.219 4.198 4.470 -0.088 0.000 0.227 4 S C 1.738 176.434 174.600 0.160 0.000 1.044 4 S CA 1.194 59.459 58.200 0.108 0.000 1.050 4 S CB -0.265 62.969 63.200 0.058 0.000 0.901 4 S HN 0.612 nan 8.310 nan 0.000 0.447 5 R N -0.163 120.439 120.500 0.170 0.000 2.096 5 R HA -0.043 4.244 4.340 -0.088 0.000 0.235 5 R C 2.373 178.852 176.300 0.298 0.000 1.127 5 R CA 1.656 57.897 56.100 0.234 0.000 0.968 5 R CB -0.531 29.876 30.300 0.180 0.000 0.861 5 R HN 0.709 nan 8.270 nan 0.000 0.440 6 Y N 0.968 121.345 120.300 0.128 0.000 2.242 6 Y HA -0.176 4.321 4.550 -0.088 0.000 0.291 6 Y C 2.093 178.113 175.900 0.199 0.000 1.137 6 Y CA 1.667 59.835 58.100 0.114 0.000 1.181 6 Y CB -0.067 38.406 38.460 0.022 0.000 0.989 6 Y HN -0.080 nan 8.280 nan 0.000 0.527 7 T N -0.731 113.844 114.554 0.035 0.000 2.746 7 T HA -0.230 4.067 4.350 -0.088 0.000 0.267 7 T C 1.454 176.171 174.700 0.029 0.000 1.039 7 T CA 1.841 63.908 62.100 -0.054 0.000 1.142 7 T CB -0.567 68.342 68.868 0.070 0.000 0.866 7 T HN 0.503 nan 8.240 nan 0.000 0.444 8 H N 0.440 119.527 119.070 0.029 0.000 2.353 8 H HA -0.015 4.490 4.556 -0.086 0.000 0.300 8 H C 1.840 177.195 175.328 0.045 0.000 1.090 8 H CA 1.294 57.364 56.048 0.037 0.000 1.327 8 H CB -0.646 29.158 29.762 0.070 0.000 1.383 8 H HN 0.401 nan 8.280 nan 0.000 0.508 9 F N 0.371 120.263 119.950 -0.097 0.000 2.095 9 F HA -0.181 4.293 4.527 -0.088 0.000 0.298 9 F C 2.078 177.803 175.800 -0.125 0.000 1.104 9 F CA 1.459 59.412 58.000 -0.078 0.000 1.232 9 F CB -0.418 38.583 39.000 0.001 0.000 0.987 9 F HN 0.153 nan 8.300 nan 0.000 0.475 10 L N -0.437 120.750 121.223 -0.060 0.000 2.017 10 L HA -0.231 4.056 4.340 -0.088 0.000 0.208 10 L C 2.379 179.202 176.870 -0.077 0.000 1.073 10 L CA 1.852 56.640 54.840 -0.086 0.000 0.745 10 L CB -1.256 40.710 42.059 -0.155 0.000 0.894 10 L HN 0.150 nan 8.230 nan 0.000 0.432 11 T N -0.900 113.590 114.554 -0.107 0.000 2.759 11 T HA -0.234 4.063 4.350 -0.088 0.000 0.269 11 T C 1.862 176.459 174.700 -0.173 0.000 1.042 11 T CA 1.374 63.423 62.100 -0.085 0.000 1.140 11 T CB -0.140 68.698 68.868 -0.050 0.000 0.864 11 T HN 0.417 nan 8.240 nan 0.000 0.455 12 Q N -0.645 118.892 119.800 -0.440 0.000 2.302 12 Q HA 0.042 4.329 4.340 -0.088 0.000 0.202 12 Q C 1.231 176.523 176.000 -1.180 0.000 0.936 12 Q CA 0.726 56.058 55.803 -0.786 0.000 0.886 12 Q CB 0.311 28.396 28.738 -1.089 0.000 0.986 12 Q HN 0.623 nan 8.270 nan 0.000 0.487 13 H N -2.101 116.615 119.070 -0.591 0.000 3.078 13 H HA 0.149 4.651 4.556 -0.090 0.000 0.263 13 H C -1.005 174.174 175.328 -0.249 0.000 1.177 13 H CA -0.070 55.571 56.048 -0.678 0.000 1.128 13 H CB 0.690 29.823 29.762 -1.048 0.000 1.623 13 H HN 0.067 nan 8.280 nan 0.000 0.592 14 Y N 1.648 121.900 120.300 -0.079 0.000 2.361 14 Y HA 0.406 4.908 4.550 -0.079 0.000 0.337 14 Y C -1.394 174.571 175.900 0.108 0.000 0.965 14 Y CA -1.266 56.841 58.100 0.012 0.000 1.091 14 Y CB 1.528 39.981 38.460 -0.012 0.000 1.182 14 Y HN -0.101 nan 8.280 nan 0.000 0.450 15 D N 4.628 124.760 120.400 -0.446 0.000 2.402 15 D HA 0.475 5.062 4.640 -0.088 0.000 0.252 15 D C 0.429 176.430 176.300 -0.499 0.000 1.294 15 D CA 0.297 54.068 54.000 -0.382 0.000 0.948 15 D CB 1.542 42.308 40.800 -0.058 0.000 1.202 15 D HN 0.749 nan 8.370 nan 0.000 0.561 16 A N 4.255 126.588 122.820 -0.810 0.000 1.852 16 A HA -0.130 4.137 4.320 -0.088 0.000 0.217 16 A C 0.946 178.455 177.584 -0.124 0.000 1.215 16 A CA 1.349 53.137 52.037 -0.414 0.000 0.641 16 A CB -0.037 18.877 19.000 -0.144 0.000 0.838 16 A HN 0.321 nan 8.150 nan 0.000 0.450 17 K N 0.332 120.656 120.400 -0.127 0.000 2.521 17 K HA 0.370 4.637 4.320 -0.088 0.000 0.248 17 K C -3.003 173.480 176.600 -0.196 0.000 0.978 17 K CA -2.261 53.946 56.287 -0.133 0.000 0.947 17 K CB 1.529 33.976 32.500 -0.089 0.000 1.165 17 K HN 0.309 nan 8.250 nan 0.000 0.445 18 P HA 0.202 nan 4.420 nan 0.000 0.280 18 P C -0.609 176.429 177.300 -0.436 0.000 1.244 18 P CA -0.564 62.238 63.100 -0.497 0.000 0.784 18 P CB 1.037 32.066 31.700 -1.118 0.000 0.913 19 Q N 1.723 121.364 119.800 -0.266 0.000 2.566 19 Q HA 0.535 4.822 4.340 -0.088 0.000 0.221 19 Q C 0.291 176.172 176.000 -0.199 0.000 1.195 19 Q CA 0.454 56.151 55.803 -0.177 0.000 0.967 19 Q CB -0.471 28.225 28.738 -0.069 0.000 1.337 19 Q HN 0.852 nan 8.270 nan 0.000 0.553 20 G N 1.807 110.410 108.800 -0.328 0.000 2.617 20 G HA2 -0.083 3.824 3.960 -0.088 0.000 0.686 20 G HA3 -0.083 3.824 3.960 -0.088 0.000 0.686 20 G C -0.724 173.836 174.900 -0.566 0.000 1.214 20 G CA -1.007 43.923 45.100 -0.284 0.000 0.796 20 G HN 0.362 nan 8.290 nan 0.000 0.654 21 R N 0.787 121.101 120.500 -0.311 0.000 2.668 21 R HA 0.220 4.507 4.340 -0.088 0.000 0.435 21 R C -0.024 176.265 176.300 -0.018 0.000 1.059 21 R CA 0.165 56.107 56.100 -0.263 0.000 1.073 21 R CB 0.703 30.877 30.300 -0.210 0.000 1.401 21 R HN 0.838 nan 8.270 nan 0.000 0.590 22 D N -1.416 119.015 120.400 0.053 0.000 2.621 22 D HA 0.148 4.735 4.640 -0.088 0.000 0.255 22 D C 0.355 176.739 176.300 0.139 0.000 1.122 22 D CA -0.526 53.524 54.000 0.084 0.000 1.096 22 D CB 0.557 41.381 40.800 0.040 0.000 1.282 22 D HN -0.342 nan 8.370 nan 0.000 0.619 23 D N -0.507 119.948 120.400 0.092 0.000 2.123 23 D HA -0.122 4.465 4.640 -0.088 0.000 0.196 23 D C 1.922 178.274 176.300 0.087 0.000 0.992 23 D CA 1.210 55.265 54.000 0.092 0.000 0.833 23 D CB -0.005 40.828 40.800 0.055 0.000 0.954 23 D HN 0.297 nan 8.370 nan 0.000 0.455 24 R N -0.584 119.959 120.500 0.071 0.000 2.115 24 R HA -0.136 4.151 4.340 -0.088 0.000 0.230 24 R C 2.224 178.550 176.300 0.043 0.000 1.111 24 R CA 0.647 56.778 56.100 0.051 0.000 0.976 24 R CB -0.427 29.897 30.300 0.040 0.000 0.870 24 R HN 0.334 nan 8.270 nan 0.000 0.445 25 Y N 0.819 121.094 120.300 -0.042 0.000 2.097 25 Y HA -0.306 4.211 4.550 -0.055 0.000 0.282 25 Y C 2.351 178.187 175.900 -0.107 0.000 1.152 25 Y CA 1.150 59.197 58.100 -0.088 0.000 1.136 25 Y CB -0.770 37.629 38.460 -0.101 0.000 0.975 25 Y HN -0.017 nan 8.280 nan 0.000 0.498 26 c N 0.728 119.164 118.600 -0.273 0.000 2.413 26 c HA -0.186 4.331 4.570 -0.088 0.000 0.276 26 c C 2.632 176.542 174.090 -0.300 0.000 1.248 26 c CA 1.602 57.709 56.329 -0.371 0.000 1.742 26 c CB -1.129 41.329 42.510 -0.086 0.000 2.017 26 c HN 0.654 nan 8.230 nan 0.000 0.481 27 E N 0.021 120.181 120.200 -0.067 0.000 2.077 27 E HA -0.187 4.110 4.350 -0.088 0.000 0.193 27 E C 2.360 178.922 176.600 -0.063 0.000 0.989 27 E CA 1.527 57.957 56.400 0.049 0.000 0.800 27 E CB -0.150 29.599 29.700 0.083 0.000 0.746 27 E HN 0.578 nan 8.360 nan 0.000 0.452 28 S N 0.077 115.689 115.700 -0.146 0.000 2.345 28 S HA -0.125 4.292 4.470 -0.088 0.000 0.219 28 S C 1.980 176.426 174.600 -0.256 0.000 1.031 28 S CA 0.780 58.885 58.200 -0.158 0.000 0.984 28 S CB -0.161 62.961 63.200 -0.130 0.000 0.874 28 S HN 0.204 nan 8.310 nan 0.000 0.451 29 I N 2.156 122.430 120.570 -0.493 0.000 2.226 29 I HA -0.084 4.033 4.170 -0.088 0.000 0.245 29 I C 2.122 178.014 176.117 -0.375 0.000 1.100 29 I CA 1.475 62.415 61.300 -0.600 0.000 1.374 29 I CB -0.461 36.792 38.000 -1.246 0.000 1.057 29 I HN 0.309 nan 8.210 nan 0.000 0.413 30 M N -0.315 119.096 119.600 -0.315 0.000 2.149 30 M HA -0.220 4.207 4.480 -0.088 0.000 0.261 30 M C 2.438 178.690 176.300 -0.080 0.000 1.064 30 M CA 1.538 56.739 55.300 -0.165 0.000 1.102 30 M CB -1.470 30.922 32.600 -0.347 0.000 1.369 30 M HN 0.299 nan 8.290 nan 0.000 0.408 31 R N 0.492 120.948 120.500 -0.073 0.000 2.062 31 R HA -0.112 4.175 4.340 -0.088 0.000 0.231 31 R C 2.277 178.555 176.300 -0.037 0.000 1.136 31 R CA 1.426 57.511 56.100 -0.025 0.000 0.948 31 R CB -0.051 30.240 30.300 -0.014 0.000 0.845 31 R HN 0.349 nan 8.270 nan 0.000 0.430 32 R N -0.171 120.284 120.500 -0.074 0.000 2.127 32 R HA -0.048 4.239 4.340 -0.088 0.000 0.238 32 R C 1.668 177.939 176.300 -0.048 0.000 1.134 32 R CA 0.832 56.894 56.100 -0.064 0.000 0.975 32 R CB -0.177 30.066 30.300 -0.096 0.000 0.865 32 R HN 0.086 nan 8.270 nan 0.000 0.447 33 R N 0.306 120.775 120.500 -0.051 0.000 2.335 33 R HA 0.095 4.382 4.340 -0.088 0.000 0.223 33 R C 0.631 176.925 176.300 -0.010 0.000 0.940 33 R CA 0.328 56.416 56.100 -0.020 0.000 1.086 33 R CB -0.177 30.137 30.300 0.023 0.000 1.073 33 R HN 0.440 nan 8.270 nan 0.000 0.504 34 G N 1.492 110.290 108.800 -0.005 0.000 2.323 34 G HA2 -0.231 3.676 3.960 -0.088 0.000 0.292 34 G HA3 -0.231 3.676 3.960 -0.088 0.000 0.292 34 G C 0.049 174.955 174.900 0.010 0.000 1.040 34 G CA -0.035 45.073 45.100 0.014 0.000 0.942 34 G HN 0.222 nan 8.290 nan 0.000 0.506 35 L N 0.957 122.178 121.223 -0.005 0.000 3.017 35 L HA 0.370 4.657 4.340 -0.088 0.000 0.255 35 L C 1.866 178.746 176.870 0.016 0.000 1.247 35 L CA 1.192 56.020 54.840 -0.020 0.000 1.038 35 L CB 0.253 42.268 42.059 -0.075 0.000 1.380 35 L HN 0.522 nan 8.230 nan 0.000 0.548 36 T N -6.345 108.230 114.554 0.036 0.000 3.043 36 T HA 0.214 4.511 4.350 -0.088 0.000 0.272 36 T C 0.750 175.468 174.700 0.030 0.000 0.990 36 T CA -0.074 62.061 62.100 0.058 0.000 0.897 36 T CB 0.281 69.207 68.868 0.096 0.000 1.111 36 T HN -0.003 nan 8.240 nan 0.000 0.529 37 S N 3.586 119.309 115.700 0.040 0.000 2.259 37 S HA 0.515 4.932 4.470 -0.088 0.000 0.181 37 S C -2.636 171.995 174.600 0.053 0.000 1.589 37 S CA -1.055 57.222 58.200 0.128 0.000 1.234 37 S CB 0.446 63.816 63.200 0.284 0.000 1.119 37 S HN 0.369 nan 8.310 nan 0.000 0.458 38 P HA 0.385 nan 4.420 nan 0.000 0.276 38 P C -0.407 176.682 177.300 -0.352 0.000 1.244 38 P CA -0.527 62.111 63.100 -0.771 0.000 0.801 38 P CB 0.381 31.450 31.700 -1.051 0.000 1.006 39 c N 1.564 119.960 118.600 -0.339 0.000 2.517 39 c HA 0.054 4.571 4.570 -0.088 0.000 0.403 39 c C 1.195 175.249 174.090 -0.060 0.000 1.467 39 c CA -0.174 56.089 56.329 -0.111 0.000 1.542 39 c CB -1.906 40.509 42.510 -0.158 0.000 2.482 39 c HN 0.532 nan 8.230 nan 0.000 0.610 40 K N 2.365 122.800 120.400 0.059 0.000 2.350 40 K HA 0.053 4.320 4.320 -0.088 0.000 0.279 40 K C 0.934 177.607 176.600 0.122 0.000 1.027 40 K CA -0.070 56.237 56.287 0.033 0.000 0.969 40 K CB 0.494 32.984 32.500 -0.016 0.000 0.954 40 K HN 0.713 nan 8.250 nan 0.000 0.474 41 D N 3.271 123.701 120.400 0.050 0.000 2.084 41 D HA -0.091 4.496 4.640 -0.088 0.000 0.194 41 D C 0.088 176.469 176.300 0.136 0.000 0.990 41 D CA 1.248 55.287 54.000 0.064 0.000 0.826 41 D CB 0.247 41.058 40.800 0.018 0.000 0.971 41 D HN 0.481 nan 8.370 nan 0.000 0.453 42 I N -0.579 120.039 120.570 0.079 0.000 2.656 42 I HA 0.386 4.503 4.170 -0.088 0.000 0.292 42 I C -1.878 174.217 176.117 -0.036 0.000 1.144 42 I CA -0.802 60.531 61.300 0.056 0.000 1.038 42 I CB 1.763 39.797 38.000 0.057 0.000 1.244 42 I HN -0.084 nan 8.210 nan 0.000 0.420 43 N N 3.528 122.151 118.700 -0.129 0.000 2.455 43 N HA 0.457 5.144 4.740 -0.088 0.000 0.285 43 N C -1.703 173.561 175.510 -0.410 0.000 1.080 43 N CA -0.235 52.640 53.050 -0.293 0.000 0.932 43 N CB 2.264 40.477 38.487 -0.456 0.000 1.610 43 N HN 0.467 nan 8.380 nan 0.000 0.493 44 T N 2.771 117.058 114.554 -0.444 0.000 2.824 44 T HA 0.512 4.809 4.350 -0.088 0.000 0.280 44 T C -0.834 173.516 174.700 -0.584 0.000 0.995 44 T CA -0.132 61.643 62.100 -0.541 0.000 1.009 44 T CB 0.264 68.588 68.868 -0.907 0.000 0.955 44 T HN 0.239 nan 8.240 nan 0.000 0.452 45 F N 2.049 121.823 119.950 -0.293 0.000 2.443 45 F HA 0.583 5.061 4.527 -0.083 0.000 0.335 45 F C 0.325 175.782 175.800 -0.572 0.000 1.104 45 F CA -1.172 56.631 58.000 -0.328 0.000 1.013 45 F CB 0.994 39.880 39.000 -0.190 0.000 1.136 45 F HN 0.332 nan 8.300 nan 0.000 0.470 46 I N 3.712 124.111 120.570 -0.285 0.000 2.392 46 I HA 0.339 4.456 4.170 -0.088 0.000 0.295 46 I C -0.142 175.817 176.117 -0.263 0.000 0.985 46 I CA -0.671 60.459 61.300 -0.282 0.000 1.221 46 I CB 1.068 38.984 38.000 -0.139 0.000 1.366 46 I HN 0.525 nan 8.210 nan 0.000 0.467 47 H N 3.240 122.422 119.070 0.186 0.000 2.754 47 H HA 0.788 5.309 4.556 -0.060 0.000 0.352 47 H C 0.440 175.932 175.328 0.273 0.000 1.213 47 H CA -0.283 55.829 56.048 0.107 0.000 1.244 47 H CB 1.665 31.442 29.762 0.024 0.000 1.843 47 H HN 0.835 nan 8.280 nan 0.000 0.587 48 G N 0.591 109.594 108.800 0.338 0.000 2.451 48 G HA2 -0.232 3.675 3.960 -0.088 0.000 0.208 48 G HA3 -0.232 3.675 3.960 -0.088 0.000 0.208 48 G C -0.902 174.241 174.900 0.405 0.000 1.248 48 G CA -0.825 44.475 45.100 0.333 0.000 0.989 48 G HN 0.571 nan 8.290 nan 0.000 0.559 49 N N 0.882 119.788 118.700 0.343 0.000 2.422 49 N HA 0.294 4.981 4.740 -0.088 0.000 0.264 49 N C 1.254 176.928 175.510 0.273 0.000 1.063 49 N CA 0.060 53.287 53.050 0.295 0.000 0.959 49 N CB 1.649 40.246 38.487 0.183 0.000 1.087 49 N HN 0.761 nan 8.380 nan 0.000 0.483 50 K N 2.160 122.660 120.400 0.168 0.000 2.113 50 K HA -0.141 4.126 4.320 -0.088 0.000 0.208 50 K C 1.658 178.273 176.600 0.025 0.000 1.047 50 K CA 1.215 57.437 56.287 -0.109 0.000 0.928 50 K CB 0.207 32.587 32.500 -0.200 0.000 0.716 50 K HN 0.199 nan 8.250 nan 0.000 0.446 51 R N 0.621 121.166 120.500 0.075 0.000 2.120 51 R HA -0.009 4.278 4.340 -0.088 0.000 0.234 51 R C 2.018 178.378 176.300 0.099 0.000 1.123 51 R CA 1.683 57.824 56.100 0.068 0.000 0.975 51 R CB -0.680 29.655 30.300 0.058 0.000 0.866 51 R HN 0.247 nan 8.270 nan 0.000 0.446 52 S N 0.628 116.424 115.700 0.161 0.000 2.399 52 S HA -0.069 4.348 4.470 -0.088 0.000 0.231 52 S C 2.052 176.858 174.600 0.344 0.000 1.022 52 S CA 1.122 59.454 58.200 0.220 0.000 0.983 52 S CB -0.160 63.168 63.200 0.213 0.000 0.803 52 S HN 0.276 nan 8.310 nan 0.000 0.480 53 I N 1.286 122.038 120.570 0.303 0.000 2.202 53 I HA -0.165 3.953 4.170 -0.088 0.000 0.242 53 I C 2.533 178.683 176.117 0.055 0.000 1.091 53 I CA 1.144 62.526 61.300 0.138 0.000 1.368 53 I CB -0.252 37.771 38.000 0.039 0.000 1.058 53 I HN 0.187 nan 8.210 nan 0.000 0.410 54 K N 1.397 121.819 120.400 0.038 0.000 2.063 54 K HA -0.154 4.113 4.320 -0.088 0.000 0.208 54 K C 2.117 178.704 176.600 -0.023 0.000 1.048 54 K CA 1.485 57.752 56.287 -0.032 0.000 0.928 54 K CB -0.188 32.283 32.500 -0.049 0.000 0.713 54 K HN 0.300 nan 8.250 nan 0.000 0.442 55 A N 0.657 123.495 122.820 0.030 0.000 2.076 55 A HA -0.123 4.145 4.320 -0.088 0.000 0.220 55 A C 1.922 179.527 177.584 0.035 0.000 1.160 55 A CA 1.292 53.348 52.037 0.031 0.000 0.653 55 A CB -0.696 18.336 19.000 0.053 0.000 0.801 55 A HN 0.371 nan 8.150 nan 0.000 0.455 56 I N -0.849 119.754 120.570 0.055 0.000 2.567 56 I HA -0.281 3.836 4.170 -0.088 0.000 0.257 56 I C 1.860 177.975 176.117 -0.003 0.000 1.184 56 I CA 0.659 61.986 61.300 0.045 0.000 1.451 56 I CB -0.378 37.645 38.000 0.037 0.000 1.089 56 I HN 0.345 nan 8.210 nan 0.000 0.441 57 c N 0.580 119.161 118.600 -0.033 0.000 2.500 57 c HA 0.030 4.547 4.570 -0.088 0.000 0.273 57 c C 1.160 175.230 174.090 -0.033 0.000 1.428 57 c CA 0.135 56.434 56.329 -0.050 0.000 1.766 57 c CB -1.569 40.888 42.510 -0.088 0.000 1.817 57 c HN 0.413 nan 8.230 nan 0.000 0.543 58 E N -0.012 120.177 120.200 -0.020 0.000 2.281 58 E HA 0.152 4.449 4.350 -0.088 0.000 0.262 58 E C 0.739 177.338 176.600 -0.003 0.000 0.933 58 E CA -0.483 55.908 56.400 -0.014 0.000 0.809 58 E CB 0.377 30.068 29.700 -0.016 0.000 1.242 58 E HN 0.101 nan 8.360 nan 0.000 0.418 59 N N 1.393 120.091 118.700 -0.003 0.000 2.348 59 N HA -0.255 4.432 4.740 -0.088 0.000 0.185 59 N C 1.440 176.953 175.510 0.005 0.000 1.019 59 N CA 1.036 54.087 53.050 0.002 0.000 0.880 59 N CB 0.164 38.652 38.487 0.000 0.000 0.965 59 N HN 0.290 nan 8.380 nan 0.000 0.437 60 K N 1.234 121.636 120.400 0.004 0.000 2.077 60 K HA -0.181 4.087 4.320 -0.088 0.000 0.213 60 K C 0.989 177.596 176.600 0.012 0.000 1.051 60 K CA 1.867 58.157 56.287 0.006 0.000 0.929 60 K CB -0.092 32.412 32.500 0.006 0.000 0.715 60 K HN 0.198 nan 8.250 nan 0.000 0.451 61 N N -0.853 117.860 118.700 0.022 0.000 2.390 61 N HA 0.215 4.902 4.740 -0.088 0.000 0.259 61 N C -1.355 174.185 175.510 0.049 0.000 1.395 61 N CA 0.298 53.370 53.050 0.037 0.000 0.852 61 N CB 1.292 39.818 38.487 0.064 0.000 1.371 61 N HN 0.232 nan 8.380 nan 0.000 0.491 62 G N -0.409 108.409 108.800 0.030 0.000 2.698 62 G HA2 0.503 4.410 3.960 -0.088 0.000 0.293 62 G HA3 0.503 4.410 3.960 -0.088 0.000 0.293 62 G C -1.599 173.312 174.900 0.019 0.000 1.437 62 G CA -0.715 44.401 45.100 0.027 0.000 0.852 62 G HN 0.227 nan 8.290 nan 0.000 0.499 63 N N 0.682 119.396 118.700 0.023 0.000 2.321 63 N HA 0.663 5.350 4.740 -0.088 0.000 0.290 63 N C -2.811 172.729 175.510 0.050 0.000 1.212 63 N CA -1.464 51.604 53.050 0.030 0.000 0.767 63 N CB 3.321 41.828 38.487 0.033 0.000 1.494 63 N HN 0.314 nan 8.380 nan 0.000 0.479 64 P HA 0.025 nan 4.420 nan 0.000 0.269 64 P C -1.292 176.078 177.300 0.116 0.000 1.215 64 P CA 0.557 63.692 63.100 0.058 0.000 0.780 64 P CB 0.601 32.317 31.700 0.026 0.000 0.898 65 H N 1.544 120.609 119.070 -0.008 0.000 3.026 65 H HA 0.387 4.891 4.556 -0.086 0.000 0.352 65 H C 0.085 175.409 175.328 -0.007 0.000 1.090 65 H CA -0.228 55.814 56.048 -0.010 0.000 1.268 65 H CB 0.735 30.489 29.762 -0.014 0.000 1.816 65 H HN 0.311 nan 8.280 nan 0.000 0.518 66 R N 2.057 122.268 120.500 -0.481 0.000 4.005 66 R HA -0.203 4.084 4.340 -0.088 0.000 0.382 66 R C 0.063 176.287 176.300 -0.127 0.000 0.241 66 R CA 1.513 57.430 56.100 -0.305 0.000 1.232 66 R CB -1.484 28.683 30.300 -0.223 0.000 1.072 66 R HN 0.881 nan 8.270 nan 0.000 0.528 67 E N 1.733 121.887 120.200 -0.076 0.000 2.538 67 E HA 0.232 4.529 4.350 -0.088 0.000 0.207 67 E C 0.440 177.026 176.600 -0.022 0.000 1.002 67 E CA 0.395 56.769 56.400 -0.043 0.000 0.952 67 E CB 0.102 29.778 29.700 -0.040 0.000 1.031 67 E HN 0.630 nan 8.360 nan 0.000 0.476 68 N N 0.268 118.963 118.700 -0.008 0.000 2.002 68 N HA 0.058 4.745 4.740 -0.088 0.000 0.222 68 N C -0.588 174.942 175.510 0.033 0.000 1.396 68 N CA -0.050 53.003 53.050 0.005 0.000 0.725 68 N CB -0.062 38.422 38.487 -0.005 0.000 1.183 68 N HN 0.062 nan 8.380 nan 0.000 0.540 69 L N 0.309 121.567 121.223 0.058 0.000 2.271 69 L HA 0.672 4.959 4.340 -0.088 0.000 0.265 69 L C -0.094 176.842 176.870 0.111 0.000 1.013 69 L CA -1.007 53.897 54.840 0.105 0.000 0.820 69 L CB 1.746 43.915 42.059 0.182 0.000 1.352 69 L HN -0.168 nan 8.230 nan 0.000 0.443 70 R N 0.639 121.192 120.500 0.088 0.000 2.744 70 R HA 0.645 4.932 4.340 -0.088 0.000 0.279 70 R C -1.420 174.883 176.300 0.006 0.000 0.977 70 R CA -0.718 55.418 56.100 0.061 0.000 0.906 70 R CB 3.064 33.375 30.300 0.019 0.000 1.197 70 R HN 0.508 nan 8.270 nan 0.000 0.463 71 I N 1.398 121.952 120.570 -0.026 0.000 2.474 71 I HA 0.279 4.396 4.170 -0.088 0.000 0.294 71 I C -0.001 176.094 176.117 -0.037 0.000 1.005 71 I CA -0.411 60.809 61.300 -0.134 0.000 1.113 71 I CB 1.908 39.712 38.000 -0.327 0.000 1.289 71 I HN 0.782 nan 8.210 nan 0.000 0.436 72 S N 5.552 121.256 115.700 0.007 0.000 2.576 72 S HA 0.227 4.644 4.470 -0.088 0.000 0.276 72 S C 0.638 175.269 174.600 0.051 0.000 1.339 72 S CA -0.326 57.936 58.200 0.103 0.000 1.039 72 S CB 1.541 64.948 63.200 0.346 0.000 0.902 72 S HN 0.800 nan 8.310 nan 0.000 0.516 73 K N 1.244 121.667 120.400 0.039 0.000 2.137 73 K HA 0.036 4.303 4.320 -0.088 0.000 0.202 73 K C 1.053 177.631 176.600 -0.037 0.000 1.052 73 K CA 0.868 57.154 56.287 -0.003 0.000 0.961 73 K CB -0.058 32.440 32.500 -0.003 0.000 0.741 73 K HN 0.815 nan 8.250 nan 0.000 0.452 74 S N -0.089 115.571 115.700 -0.067 0.000 2.646 74 S HA 0.342 4.759 4.470 -0.088 0.000 0.276 74 S C -0.029 174.399 174.600 -0.288 0.000 1.222 74 S CA -0.970 57.104 58.200 -0.210 0.000 1.014 74 S CB 1.872 64.865 63.200 -0.344 0.000 0.991 74 S HN -0.067 nan 8.310 nan 0.000 0.533 75 S N 0.999 116.445 115.700 -0.425 0.000 2.578 75 S HA 0.671 5.088 4.470 -0.088 0.000 0.283 75 S C -0.983 173.192 174.600 -0.709 0.000 1.195 75 S CA -0.498 57.342 58.200 -0.599 0.000 1.050 75 S CB 0.075 62.634 63.200 -1.068 0.000 1.012 75 S HN 0.594 nan 8.310 nan 0.000 0.511 76 F N 0.772 120.482 119.950 -0.400 0.000 2.579 76 F HA 0.413 4.883 4.527 -0.095 0.000 0.324 76 F C 0.497 176.372 175.800 0.124 0.000 1.058 76 F CA -1.181 56.791 58.000 -0.045 0.000 0.944 76 F CB 1.113 40.137 39.000 0.041 0.000 1.245 76 F HN 0.243 nan 8.300 nan 0.000 0.477 77 Q N 2.147 122.295 119.800 0.579 0.000 2.288 77 Q HA 0.501 4.789 4.340 -0.088 0.000 0.254 77 Q C -0.518 175.733 176.000 0.417 0.000 0.932 77 Q CA -0.281 55.857 55.803 0.558 0.000 0.902 77 Q CB 1.767 30.779 28.738 0.455 0.000 1.203 77 Q HN 0.589 nan 8.270 nan 0.000 0.415 78 V N -0.739 119.366 119.914 0.319 0.000 3.114 78 V HA 0.820 4.888 4.120 -0.088 0.000 0.308 78 V C -0.532 175.672 176.094 0.183 0.000 1.168 78 V CA -0.823 61.523 62.300 0.076 0.000 1.015 78 V CB 2.447 34.232 31.823 -0.064 0.000 1.050 78 V HN 0.648 nan 8.190 nan 0.000 0.433 79 T N 1.415 116.056 114.554 0.146 0.000 2.949 79 T HA 0.552 4.849 4.350 -0.088 0.000 0.300 79 T C -0.375 174.380 174.700 0.093 0.000 0.988 79 T CA -0.298 61.947 62.100 0.242 0.000 0.993 79 T CB 1.437 70.606 68.868 0.500 0.000 0.984 79 T HN 0.948 nan 8.240 nan 0.000 0.442 80 T N 2.615 117.174 114.554 0.009 0.000 2.795 80 T HA 0.392 4.689 4.350 -0.088 0.000 0.282 80 T C -0.015 174.709 174.700 0.040 0.000 0.980 80 T CA -0.410 61.648 62.100 -0.070 0.000 1.012 80 T CB 0.281 69.096 68.868 -0.089 0.000 0.936 80 T HN 0.672 nan 8.240 nan 0.000 0.457 81 c N 4.372 122.974 118.600 0.002 0.000 2.264 81 c HA 0.527 5.044 4.570 -0.088 0.000 0.324 81 c C 0.529 174.699 174.090 0.133 0.000 1.267 81 c CA -1.029 55.309 56.329 0.015 0.000 1.618 81 c CB -0.473 41.888 42.510 -0.248 0.000 2.278 81 c HN 0.797 nan 8.230 nan 0.000 0.499 82 K N 2.273 122.843 120.400 0.283 0.000 2.323 82 K HA 0.488 4.755 4.320 -0.088 0.000 0.259 82 K C -0.540 176.264 176.600 0.340 0.000 0.947 82 K CA -0.687 55.767 56.287 0.278 0.000 0.819 82 K CB 1.412 34.009 32.500 0.161 0.000 1.109 82 K HN 0.480 nan 8.250 nan 0.000 0.429 83 L N 3.487 124.830 121.223 0.201 0.000 2.540 83 L HA -0.009 4.278 4.340 -0.088 0.000 0.276 83 L C -0.471 176.352 176.870 -0.078 0.000 1.212 83 L CA 0.700 55.412 54.840 -0.214 0.000 0.893 83 L CB -0.245 41.696 42.059 -0.197 0.000 1.138 83 L HN 0.538 nan 8.230 nan 0.000 0.491 84 H N 4.511 123.446 119.070 -0.226 0.000 2.504 84 H HA 0.676 5.179 4.556 -0.087 0.000 0.322 84 H C 0.224 175.479 175.328 -0.122 0.000 1.055 84 H CA 0.341 56.320 56.048 -0.115 0.000 1.231 84 H CB 0.654 30.371 29.762 -0.074 0.000 1.417 84 H HN 0.904 nan 8.280 nan 0.000 0.472 85 G N 2.668 111.151 108.800 -0.528 0.000 2.337 85 G HA2 0.064 3.971 3.960 -0.088 0.000 0.197 85 G HA3 0.064 3.971 3.960 -0.088 0.000 0.197 85 G C 0.453 175.222 174.900 -0.219 0.000 1.238 85 G CA -0.127 44.737 45.100 -0.393 0.000 1.119 85 G HN 1.077 nan 8.290 nan 0.000 0.514 86 G N -0.835 107.871 108.800 -0.158 0.000 2.663 86 G HA2 0.479 4.386 3.960 -0.088 0.000 0.200 86 G HA3 0.479 4.386 3.960 -0.088 0.000 0.200 86 G C 0.772 175.614 174.900 -0.097 0.000 1.114 86 G CA 1.631 46.664 45.100 -0.110 0.000 0.861 86 G HN 1.598 nan 8.290 nan 0.000 0.702 87 S N 1.835 117.483 115.700 -0.088 0.000 2.537 87 S HA 0.342 4.759 4.470 -0.088 0.000 0.286 87 S C -1.267 173.243 174.600 -0.149 0.000 1.299 87 S CA -0.799 57.365 58.200 -0.059 0.000 1.067 87 S CB 1.442 64.642 63.200 0.000 0.000 0.864 87 S HN 0.068 nan 8.310 nan 0.000 0.494 88 P HA 0.218 nan 4.420 nan 0.000 0.255 88 P C -0.862 175.898 177.300 -0.900 0.000 1.248 88 P CA 0.170 62.943 63.100 -0.545 0.000 0.807 88 P CB 0.069 31.409 31.700 -0.599 0.000 1.150 89 W N 0.504 121.791 121.300 -0.022 0.000 2.706 89 W HA 0.433 5.040 4.660 -0.088 0.000 0.346 89 W C -2.254 174.255 176.519 -0.017 0.000 1.071 89 W CA -2.706 54.631 57.345 -0.013 0.000 1.206 89 W CB 0.343 29.797 29.460 -0.010 0.000 1.413 89 W HN -0.300 nan 8.180 nan 0.000 0.542 90 P HA -0.019 nan 4.420 nan 0.000 0.266 90 P C -2.048 175.321 177.300 0.115 0.000 1.193 90 P CA -0.443 62.740 63.100 0.139 0.000 0.770 90 P CB -0.212 31.579 31.700 0.152 0.000 0.836 91 P HA 0.121 nan 4.420 nan 0.000 0.276 91 P C -0.928 176.372 177.300 0.000 0.000 1.235 91 P CA -0.056 63.069 63.100 0.042 0.000 0.772 91 P CB 0.389 32.108 31.700 0.032 0.000 0.871 92 c N 3.362 121.957 118.600 -0.008 0.000 2.281 92 c HA 0.317 4.834 4.570 -0.088 0.000 0.336 92 c C 0.735 174.698 174.090 -0.211 0.000 1.217 92 c CA -0.225 56.015 56.329 -0.148 0.000 1.730 92 c CB -0.985 41.494 42.510 -0.052 0.000 2.338 92 c HN 0.569 nan 8.230 nan 0.000 0.521 93 Q N 1.257 120.887 119.800 -0.282 0.000 2.235 93 Q HA 0.547 4.834 4.340 -0.088 0.000 0.250 93 Q C -1.292 174.497 176.000 -0.352 0.000 0.909 93 Q CA 0.124 55.834 55.803 -0.154 0.000 0.910 93 Q CB 0.967 29.701 28.738 -0.007 0.000 1.223 93 Q HN 0.721 nan 8.270 nan 0.000 0.432 94 Y N 0.587 120.917 120.300 0.050 0.000 2.477 94 Y HA 0.492 4.991 4.550 -0.086 0.000 0.347 94 Y C -0.586 175.332 175.900 0.031 0.000 0.981 94 Y CA -0.875 57.252 58.100 0.045 0.000 1.033 94 Y CB 1.911 40.382 38.460 0.018 0.000 1.245 94 Y HN 0.418 nan 8.280 nan 0.000 0.455 95 R N 1.613 122.239 120.500 0.210 0.000 2.338 95 R HA 0.785 5.072 4.340 -0.088 0.000 0.317 95 R C -0.783 175.601 176.300 0.140 0.000 0.968 95 R CA -0.599 55.566 56.100 0.108 0.000 0.849 95 R CB 1.279 31.607 30.300 0.047 0.000 1.128 95 R HN 0.739 nan 8.270 nan 0.000 0.448 96 A N 2.175 125.066 122.820 0.118 0.000 2.310 96 A HA 0.508 4.775 4.320 -0.088 0.000 0.299 96 A C -0.485 177.161 177.584 0.103 0.000 1.147 96 A CA -0.313 51.801 52.037 0.128 0.000 0.818 96 A CB 1.125 20.219 19.000 0.157 0.000 1.096 96 A HN 0.595 nan 8.150 nan 0.000 0.495 97 T N 2.045 116.663 114.554 0.107 0.000 2.864 97 T HA 0.562 4.859 4.350 -0.088 0.000 0.299 97 T C -0.045 174.720 174.700 0.108 0.000 1.011 97 T CA 0.061 62.219 62.100 0.098 0.000 0.975 97 T CB 1.058 69.987 68.868 0.101 0.000 0.962 97 T HN 1.027 nan 8.240 nan 0.000 0.448 98 A N 2.903 125.783 122.820 0.100 0.000 2.328 98 A HA 0.868 5.135 4.320 -0.088 0.000 0.284 98 A C 0.626 178.292 177.584 0.138 0.000 1.160 98 A CA -0.348 51.756 52.037 0.112 0.000 0.818 98 A CB 0.497 19.537 19.000 0.067 0.000 1.087 98 A HN 0.947 nan 8.150 nan 0.000 0.504 99 G N -0.456 108.454 108.800 0.184 0.000 2.866 99 G HA2 0.627 4.534 3.960 -0.088 0.000 0.289 99 G HA3 0.627 4.534 3.960 -0.088 0.000 0.289 99 G C -1.691 173.409 174.900 0.334 0.000 1.396 99 G CA -0.457 44.780 45.100 0.229 0.000 0.848 99 G HN 0.990 nan 8.290 nan 0.000 0.515 100 F N 1.112 121.144 119.950 0.137 0.000 2.941 100 F HA 0.679 5.159 4.527 -0.080 0.000 0.359 100 F C -0.160 175.723 175.800 0.137 0.000 1.231 100 F CA -0.776 57.307 58.000 0.138 0.000 1.089 100 F CB 0.955 40.009 39.000 0.091 0.000 1.407 100 F HN 0.843 nan 8.300 nan 0.000 0.538 101 R N 2.762 123.126 120.500 -0.225 0.000 2.741 101 R HA 0.523 4.810 4.340 -0.088 0.000 0.274 101 R C -1.358 174.886 176.300 -0.093 0.000 1.029 101 R CA -1.164 54.819 56.100 -0.195 0.000 0.880 101 R CB 0.649 30.932 30.300 -0.027 0.000 1.264 101 R HN 0.418 nan 8.270 nan 0.000 0.465 102 N N 0.335 118.995 118.700 -0.066 0.000 2.354 102 N HA 0.327 5.014 4.740 -0.088 0.000 0.246 102 N C 0.011 175.545 175.510 0.040 0.000 1.285 102 N CA -0.330 52.750 53.050 0.051 0.000 0.925 102 N CB 0.845 39.325 38.487 -0.013 0.000 1.174 102 N HN 0.601 nan 8.380 nan 0.000 0.478 103 V N -3.927 116.017 119.914 0.050 0.000 3.001 103 V HA 0.733 4.800 4.120 -0.088 0.000 0.314 103 V C -0.486 175.542 176.094 -0.110 0.000 1.099 103 V CA -1.049 61.230 62.300 -0.035 0.000 0.989 103 V CB 1.644 33.435 31.823 -0.053 0.000 1.040 103 V HN 0.401 nan 8.190 nan 0.000 0.434 104 V N 3.249 123.076 119.914 -0.144 0.000 2.459 104 V HA 0.809 4.877 4.120 -0.088 0.000 0.295 104 V C 0.055 176.102 176.094 -0.077 0.000 1.029 104 V CA 0.098 62.307 62.300 -0.151 0.000 0.874 104 V CB 1.413 33.113 31.823 -0.204 0.000 0.985 104 V HN 1.212 nan 8.190 nan 0.000 0.438 105 V N 1.799 121.688 119.914 -0.041 0.000 3.181 105 V HA 1.053 5.120 4.120 -0.088 0.000 0.308 105 V C -0.327 175.789 176.094 0.036 0.000 1.214 105 V CA -1.024 61.260 62.300 -0.027 0.000 1.053 105 V CB 1.954 33.721 31.823 -0.093 0.000 1.069 105 V HN 1.063 nan 8.190 nan 0.000 0.441 106 A N 0.240 123.107 122.820 0.078 0.000 2.330 106 A HA 0.850 5.117 4.320 -0.088 0.000 0.327 106 A C -0.431 177.147 177.584 -0.011 0.000 1.155 106 A CA -0.406 51.683 52.037 0.087 0.000 0.803 106 A CB 1.116 20.219 19.000 0.172 0.000 1.208 106 A HN 1.173 nan 8.150 nan 0.000 0.477 107 c N 0.920 119.502 118.600 -0.030 0.000 2.493 107 c HA 0.789 5.306 4.570 -0.088 0.000 0.326 107 c C 0.052 174.115 174.090 -0.046 0.000 1.200 107 c CA -0.466 55.822 56.329 -0.070 0.000 1.739 107 c CB 1.154 43.619 42.510 -0.076 0.000 2.300 107 c HN 0.909 nan 8.230 nan 0.000 0.500 108 E N 1.645 121.811 120.200 -0.055 0.000 2.263 108 E HA 0.230 4.527 4.350 -0.088 0.000 0.268 108 E C -0.852 175.713 176.600 -0.058 0.000 0.884 108 E CA -0.273 56.105 56.400 -0.038 0.000 0.766 108 E CB 0.959 30.651 29.700 -0.013 0.000 1.196 108 E HN 0.765 nan 8.360 nan 0.000 0.416 109 N N 2.423 121.093 118.700 -0.051 0.000 2.716 109 N HA -0.241 4.446 4.740 -0.088 0.000 0.250 109 N C 0.591 176.047 175.510 -0.091 0.000 1.033 109 N CA 1.442 54.456 53.050 -0.060 0.000 0.727 109 N CB -1.402 37.053 38.487 -0.053 0.000 0.950 109 N HN 0.966 nan 8.380 nan 0.000 0.541 110 G N -1.705 107.040 108.800 -0.092 0.000 2.155 110 G HA2 -0.312 3.596 3.960 -0.088 0.000 0.257 110 G HA3 -0.312 3.596 3.960 -0.088 0.000 0.257 110 G C -0.083 174.711 174.900 -0.177 0.000 0.983 110 G CA 0.683 45.715 45.100 -0.113 0.000 0.676 110 G HN 0.473 nan 8.290 nan 0.000 0.528 111 L N 0.933 122.033 121.223 -0.205 0.000 2.362 111 L HA 0.500 4.787 4.340 -0.088 0.000 0.271 111 L C -2.129 174.603 176.870 -0.231 0.000 1.002 111 L CA -2.607 52.040 54.840 -0.322 0.000 0.818 111 L CB 2.615 44.382 42.059 -0.487 0.000 1.298 111 L HN -0.151 nan 8.230 nan 0.000 0.420 112 P HA 0.029 nan 4.420 nan 0.000 0.271 112 P C 0.243 177.207 177.300 -0.559 0.000 1.226 112 P CA -0.042 62.732 63.100 -0.544 0.000 0.765 112 P CB 1.270 32.406 31.700 -0.940 0.000 0.835 113 V N -0.210 119.539 119.914 -0.275 0.000 3.432 113 V HA 0.370 4.438 4.120 -0.088 0.000 0.298 113 V C 0.096 176.359 176.094 0.281 0.000 1.464 113 V CA 0.185 62.506 62.300 0.036 0.000 1.046 113 V CB -1.055 30.822 31.823 0.091 0.000 0.887 113 V HN 0.638 nan 8.190 nan 0.000 0.441 114 H N -0.299 118.839 119.070 0.113 0.000 3.086 114 H HA 0.643 5.147 4.556 -0.086 0.000 0.353 114 H C -2.017 173.440 175.328 0.216 0.000 1.134 114 H CA -0.599 55.583 56.048 0.223 0.000 1.248 114 H CB 1.733 31.556 29.762 0.101 0.000 1.878 114 H HN 0.213 nan 8.280 nan 0.000 0.527 115 L N 3.977 124.939 121.223 -0.433 0.000 2.287 115 L HA 0.292 4.579 4.340 -0.088 0.000 0.287 115 L C -0.578 175.833 176.870 -0.765 0.000 1.022 115 L CA -0.745 53.777 54.840 -0.530 0.000 0.814 115 L CB 1.116 42.601 42.059 -0.957 0.000 1.217 115 L HN 0.799 nan 8.230 nan 0.000 0.420 116 D N 3.514 123.648 120.400 -0.443 0.000 2.352 116 D HA 0.079 4.666 4.640 -0.088 0.000 0.245 116 D C 0.750 177.010 176.300 -0.066 0.000 1.224 116 D CA -0.014 53.854 54.000 -0.220 0.000 0.879 116 D CB 1.081 41.855 40.800 -0.044 0.000 1.057 116 D HN 0.530 nan 8.370 nan 0.000 0.491 117 Q N 1.580 121.376 119.800 -0.006 0.000 2.403 117 Q HA -0.003 4.285 4.340 -0.088 0.000 0.203 117 Q C 1.537 177.630 176.000 0.155 0.000 0.932 117 Q CA 0.111 56.032 55.803 0.196 0.000 0.945 117 Q CB 0.039 28.839 28.738 0.104 0.000 1.045 117 Q HN 0.421 nan 8.270 nan 0.000 0.511 118 S N 1.175 116.891 115.700 0.026 0.000 2.507 118 S HA -0.101 4.316 4.470 -0.088 0.000 0.235 118 S C 1.788 176.330 174.600 -0.096 0.000 0.988 118 S CA 0.668 58.865 58.200 -0.005 0.000 0.944 118 S CB -0.583 62.621 63.200 0.007 0.000 0.762 118 S HN 0.629 nan 8.310 nan 0.000 0.526 119 I N -3.141 117.252 120.570 -0.294 0.000 3.793 119 I HA 0.461 4.578 4.170 -0.088 0.000 0.315 119 I C -0.062 175.720 176.117 -0.558 0.000 1.275 119 I CA -0.521 60.495 61.300 -0.474 0.000 1.214 119 I CB -0.233 37.376 38.000 -0.650 0.000 1.018 119 I HN 0.034 nan 8.210 nan 0.000 0.439 120 F N 0.000 119.937 119.950 -0.022 0.000 2.286 120 F HA 0.000 4.475 4.527 -0.086 0.000 0.279 120 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 120 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574