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 1a4y_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQHYDAKPQG RDDRYcESIM RRRGLTSPcK DINTFIHGNK DATA SEQUENCE RSIKAIcENK NGNPHRENLR ISKSSFQVTT cKLHGGSPWP PcQYRATAGF DATA SEQUENCE RNVVVAcENG LPVHLDQSIF RRP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.051 176.000 0.085 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 D N 2.664 123.183 120.400 0.199 0.000 2.451 2 D HA 0.219 4.857 4.640 -0.002 0.000 0.254 2 D C -0.283 176.169 176.300 0.254 0.000 1.204 2 D CA 0.458 54.705 54.000 0.412 0.000 0.896 2 D CB 0.389 41.361 40.800 0.287 0.000 1.136 2 D HN 0.155 nan 8.370 nan 0.000 0.499 3 N N 1.334 120.212 118.700 0.296 0.000 2.503 3 N HA 0.098 4.837 4.740 -0.002 0.000 0.287 3 N C -0.070 175.535 175.510 0.158 0.000 1.096 3 N CA -0.277 52.872 53.050 0.165 0.000 0.936 3 N CB 1.840 40.393 38.487 0.110 0.000 1.570 3 N HN 0.342 nan 8.380 nan 0.000 0.504 4 S N 2.142 117.909 115.700 0.111 0.000 4.157 4 S HA -0.366 4.103 4.470 -0.002 0.000 0.538 4 S C 1.671 176.359 174.600 0.147 0.000 1.384 4 S CA 1.271 59.531 58.200 0.100 0.000 3.765 4 S CB -0.735 62.506 63.200 0.068 0.000 1.819 4 S HN 0.718 nan 8.310 nan 0.000 0.455 5 R N 0.362 120.950 120.500 0.146 0.000 2.113 5 R HA -0.163 4.176 4.340 -0.002 0.000 0.244 5 R C 2.195 178.667 176.300 0.287 0.000 1.142 5 R CA 2.312 58.528 56.100 0.193 0.000 0.953 5 R CB -0.974 29.409 30.300 0.139 0.000 0.860 5 R HN 0.749 nan 8.270 nan 0.000 0.438 6 Y N 1.747 122.119 120.300 0.120 0.000 2.200 6 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 6 Y C 2.210 178.235 175.900 0.208 0.000 1.137 6 Y CA 1.621 59.794 58.100 0.122 0.000 1.163 6 Y CB -0.584 37.903 38.460 0.045 0.000 0.988 6 Y HN -0.056 nan 8.280 nan 0.000 0.518 7 T N -0.595 113.949 114.554 -0.016 0.000 2.746 7 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 7 T C 1.555 176.262 174.700 0.012 0.000 1.039 7 T CA 1.882 63.917 62.100 -0.108 0.000 1.142 7 T CB -0.572 68.300 68.868 0.007 0.000 0.866 7 T HN 0.563 nan 8.240 nan 0.000 0.444 8 H N 0.366 119.456 119.070 0.033 0.000 2.353 8 H HA -0.051 4.503 4.556 -0.002 0.000 0.300 8 H C 1.873 177.238 175.328 0.061 0.000 1.090 8 H CA 1.564 57.639 56.048 0.045 0.000 1.327 8 H CB -0.589 29.221 29.762 0.080 0.000 1.383 8 H HN 0.370 nan 8.280 nan 0.000 0.508 9 F N 0.108 120.046 119.950 -0.020 0.000 2.069 9 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 9 F C 1.972 177.730 175.800 -0.069 0.000 1.113 9 F CA 1.216 59.209 58.000 -0.012 0.000 1.214 9 F CB -0.622 38.436 39.000 0.096 0.000 0.978 9 F HN 0.196 nan 8.300 nan 0.000 0.474 10 L N 0.410 121.592 121.223 -0.069 0.000 2.079 10 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 10 L C 2.499 179.312 176.870 -0.095 0.000 1.081 10 L CA 2.217 56.995 54.840 -0.104 0.000 0.752 10 L CB -1.646 40.306 42.059 -0.177 0.000 0.896 10 L HN 0.211 nan 8.230 nan 0.000 0.433 11 T N -1.206 113.261 114.554 -0.146 0.000 2.708 11 T HA -0.206 4.143 4.350 -0.002 0.000 0.266 11 T C 1.774 176.341 174.700 -0.222 0.000 1.037 11 T CA 1.364 63.383 62.100 -0.136 0.000 1.146 11 T CB -0.096 68.696 68.868 -0.125 0.000 0.865 11 T HN 0.447 nan 8.240 nan 0.000 0.435 12 Q N -0.620 118.899 119.800 -0.468 0.000 2.398 12 Q HA 0.051 4.390 4.340 -0.002 0.000 0.204 12 Q C 0.969 176.265 176.000 -1.173 0.000 0.932 12 Q CA 0.857 56.207 55.803 -0.755 0.000 0.916 12 Q CB 0.216 28.386 28.738 -0.947 0.000 1.024 12 Q HN 0.696 nan 8.270 nan 0.000 0.504 13 H N -2.228 116.485 119.070 -0.596 0.000 3.398 13 H HA 0.131 4.686 4.556 -0.001 0.000 0.260 13 H C -1.169 173.983 175.328 -0.293 0.000 1.189 13 H CA -0.269 55.363 56.048 -0.693 0.000 1.145 13 H CB 0.836 29.977 29.762 -1.034 0.000 1.599 13 H HN 0.021 nan 8.280 nan 0.000 0.615 14 Y N 1.663 121.886 120.300 -0.128 0.000 2.326 14 Y HA 0.393 4.942 4.550 -0.001 0.000 0.331 14 Y C -1.419 174.551 175.900 0.117 0.000 0.962 14 Y CA -1.643 56.458 58.100 0.001 0.000 1.167 14 Y CB 1.104 39.542 38.460 -0.037 0.000 1.148 14 Y HN 0.007 nan 8.280 nan 0.000 0.463 15 D N 4.847 124.954 120.400 -0.488 0.000 2.420 15 D HA 0.457 5.096 4.640 -0.002 0.000 0.255 15 D C 0.569 176.605 176.300 -0.440 0.000 1.185 15 D CA 0.255 54.004 54.000 -0.417 0.000 0.904 15 D CB 1.418 42.140 40.800 -0.130 0.000 1.102 15 D HN 0.717 nan 8.370 nan 0.000 0.534 16 A N 4.680 127.046 122.820 -0.756 0.000 1.859 16 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 16 A C 1.247 178.785 177.584 -0.076 0.000 1.209 16 A CA 1.262 53.124 52.037 -0.290 0.000 0.639 16 A CB -0.182 18.789 19.000 -0.050 0.000 0.835 16 A HN 0.403 nan 8.150 nan 0.000 0.450 17 K N 0.134 120.467 120.400 -0.111 0.000 2.414 17 K HA 0.321 4.640 4.320 -0.002 0.000 0.251 17 K C -2.373 174.086 176.600 -0.235 0.000 1.037 17 K CA -2.002 54.203 56.287 -0.136 0.000 0.980 17 K CB 1.187 33.633 32.500 -0.090 0.000 1.280 17 K HN -0.020 nan 8.250 nan 0.000 0.451 18 P HA -0.303 nan 4.420 nan 0.000 0.219 18 P C -0.097 176.865 177.300 -0.564 0.000 1.151 18 P CA 1.334 63.980 63.100 -0.756 0.000 0.850 18 P CB -0.067 30.985 31.700 -1.079 0.000 0.784 19 Q N -2.204 117.396 119.800 -0.334 0.000 2.411 19 Q HA -0.228 4.111 4.340 -0.002 0.000 0.305 19 Q C 0.228 176.090 176.000 -0.231 0.000 1.273 19 Q CA 1.121 56.799 55.803 -0.208 0.000 0.895 19 Q CB -2.684 25.992 28.738 -0.103 0.000 1.198 19 Q HN 0.374 nan 8.270 nan 0.000 0.470 20 G N -0.298 108.284 108.800 -0.364 0.000 2.406 20 G HA2 0.137 4.096 3.960 -0.002 0.000 0.680 20 G HA3 0.137 4.096 3.960 -0.002 0.000 0.680 20 G C -0.624 173.884 174.900 -0.653 0.000 1.338 20 G CA -0.451 44.455 45.100 -0.324 0.000 0.941 20 G HN 0.275 nan 8.290 nan 0.000 0.633 21 R N 0.422 120.684 120.500 -0.397 0.000 2.481 21 R HA 0.219 4.558 4.340 -0.002 0.000 0.396 21 R C -0.521 175.759 176.300 -0.034 0.000 0.950 21 R CA -0.066 55.808 56.100 -0.377 0.000 1.095 21 R CB 0.532 30.650 30.300 -0.304 0.000 1.472 21 R HN 0.763 nan 8.270 nan 0.000 0.628 22 D N -1.688 118.751 120.400 0.065 0.000 2.689 22 D HA 0.177 4.816 4.640 -0.002 0.000 0.255 22 D C 0.268 176.661 176.300 0.154 0.000 1.113 22 D CA -0.577 53.479 54.000 0.094 0.000 1.115 22 D CB 0.406 41.233 40.800 0.045 0.000 1.334 22 D HN -0.320 nan 8.370 nan 0.000 0.621 23 D N 0.014 120.477 120.400 0.105 0.000 2.137 23 D HA -0.205 4.434 4.640 -0.002 0.000 0.189 23 D C 1.880 178.248 176.300 0.113 0.000 0.998 23 D CA 1.322 55.389 54.000 0.110 0.000 0.839 23 D CB -0.223 40.619 40.800 0.070 0.000 0.962 23 D HN 0.337 nan 8.370 nan 0.000 0.446 24 R N -0.416 120.137 120.500 0.089 0.000 2.159 24 R HA -0.247 4.092 4.340 -0.002 0.000 0.252 24 R C 2.439 178.789 176.300 0.084 0.000 1.144 24 R CA 1.754 57.898 56.100 0.074 0.000 0.961 24 R CB -0.791 29.544 30.300 0.058 0.000 0.877 24 R HN 0.375 nan 8.270 nan 0.000 0.444 25 Y N 0.439 120.725 120.300 -0.023 0.000 2.145 25 Y HA -0.296 4.253 4.550 -0.002 0.000 0.286 25 Y C 2.515 178.374 175.900 -0.068 0.000 1.145 25 Y CA 1.514 59.576 58.100 -0.063 0.000 1.148 25 Y CB -0.776 37.635 38.460 -0.082 0.000 0.981 25 Y HN 0.094 nan 8.280 nan 0.000 0.507 26 c N 0.861 119.380 118.600 -0.135 0.000 2.413 26 c HA -0.205 4.364 4.570 -0.002 0.000 0.278 26 c C 2.618 176.623 174.090 -0.143 0.000 1.224 26 c CA 1.718 57.910 56.329 -0.229 0.000 1.732 26 c CB -1.141 41.384 42.510 0.026 0.000 2.050 26 c HN 0.662 nan 8.230 nan 0.000 0.463 27 E N 0.172 120.410 120.200 0.063 0.000 2.097 27 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 27 E C 2.303 178.915 176.600 0.020 0.000 1.000 27 E CA 1.769 58.259 56.400 0.150 0.000 0.804 27 E CB -0.183 29.590 29.700 0.121 0.000 0.740 27 E HN 0.635 nan 8.360 nan 0.000 0.454 28 S N 0.109 115.764 115.700 -0.075 0.000 2.362 28 S HA -0.113 4.356 4.470 -0.002 0.000 0.221 28 S C 2.013 176.492 174.600 -0.201 0.000 1.032 28 S CA 0.767 58.901 58.200 -0.110 0.000 0.973 28 S CB -0.121 63.025 63.200 -0.091 0.000 0.849 28 S HN 0.266 nan 8.310 nan 0.000 0.465 29 I N 1.535 121.862 120.570 -0.406 0.000 2.394 29 I HA -0.051 4.118 4.170 -0.002 0.000 0.251 29 I C 2.104 178.036 176.117 -0.308 0.000 1.136 29 I CA 1.269 62.261 61.300 -0.512 0.000 1.425 29 I CB -0.258 37.082 38.000 -1.099 0.000 1.079 29 I HN 0.303 nan 8.210 nan 0.000 0.425 30 M N -0.121 119.348 119.600 -0.219 0.000 2.132 30 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 30 M C 2.391 178.671 176.300 -0.034 0.000 1.065 30 M CA 1.588 56.832 55.300 -0.093 0.000 1.122 30 M CB -1.206 31.309 32.600 -0.140 0.000 1.365 30 M HN 0.248 nan 8.290 nan 0.000 0.411 31 R N -0.544 119.944 120.500 -0.021 0.000 2.066 31 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 31 R C 2.307 178.592 176.300 -0.025 0.000 1.131 31 R CA 0.963 57.063 56.100 -0.000 0.000 0.955 31 R CB -0.353 29.949 30.300 0.005 0.000 0.851 31 R HN 0.410 nan 8.270 nan 0.000 0.432 32 R N 0.324 120.788 120.500 -0.060 0.000 2.117 32 R HA -0.075 4.264 4.340 -0.002 0.000 0.243 32 R C 1.872 178.139 176.300 -0.055 0.000 1.143 32 R CA 1.119 57.179 56.100 -0.067 0.000 0.968 32 R CB -0.077 30.158 30.300 -0.109 0.000 0.863 32 R HN 0.077 nan 8.270 nan 0.000 0.444 33 R N -0.501 119.965 120.500 -0.057 0.000 2.310 33 R HA 0.068 4.407 4.340 -0.002 0.000 0.202 33 R C 0.926 177.208 176.300 -0.030 0.000 0.933 33 R CA 0.623 56.700 56.100 -0.038 0.000 1.054 33 R CB 0.013 30.311 30.300 -0.003 0.000 0.985 33 R HN 0.474 nan 8.270 nan 0.000 0.489 34 G N 1.382 110.173 108.800 -0.016 0.000 2.176 34 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.252 34 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.252 34 G C 0.335 175.237 174.900 0.003 0.000 1.024 34 G CA 0.193 45.294 45.100 0.001 0.000 0.755 34 G HN 0.365 nan 8.290 nan 0.000 0.507 35 L N -0.144 121.074 121.223 -0.009 0.000 2.984 35 L HA 0.348 4.687 4.340 -0.002 0.000 0.246 35 L C 1.668 178.563 176.870 0.042 0.000 1.268 35 L CA 0.336 55.167 54.840 -0.015 0.000 1.054 35 L CB 0.480 42.487 42.059 -0.087 0.000 1.393 35 L HN 0.175 nan 8.230 nan 0.000 0.532 36 T N -1.918 112.674 114.554 0.063 0.000 2.985 36 T HA 0.114 4.463 4.350 -0.002 0.000 0.254 36 T C 0.740 175.498 174.700 0.096 0.000 1.021 36 T CA 0.362 62.523 62.100 0.102 0.000 0.957 36 T CB 0.421 69.348 68.868 0.099 0.000 1.047 36 T HN 0.060 nan 8.240 nan 0.000 0.511 37 S N 3.066 118.815 115.700 0.083 0.000 2.542 37 S HA 0.492 4.961 4.470 -0.002 0.000 0.245 37 S C -2.245 172.413 174.600 0.096 0.000 1.325 37 S CA -1.123 57.139 58.200 0.104 0.000 1.176 37 S CB 0.722 63.978 63.200 0.094 0.000 1.045 37 S HN 0.306 nan 8.310 nan 0.000 0.481 38 P HA 0.454 nan 4.420 nan 0.000 0.293 38 P C -0.593 176.738 177.300 0.052 0.000 1.304 38 P CA -0.657 62.490 63.100 0.078 0.000 0.767 38 P CB 0.292 31.973 31.700 -0.031 0.000 1.247 39 c N 0.569 119.191 118.600 0.037 0.000 2.648 39 c HA 0.116 4.685 4.570 -0.002 0.000 0.406 39 c C 1.113 175.253 174.090 0.085 0.000 1.406 39 c CA -0.329 56.047 56.329 0.079 0.000 1.610 39 c CB -2.016 40.504 42.510 0.018 0.000 2.451 39 c HN 0.437 nan 8.230 nan 0.000 0.608 40 K N 2.354 122.834 120.400 0.133 0.000 2.368 40 K HA 0.012 4.331 4.320 -0.002 0.000 0.282 40 K C 1.024 177.712 176.600 0.147 0.000 1.035 40 K CA -0.001 56.333 56.287 0.078 0.000 0.973 40 K CB 0.480 32.983 32.500 0.005 0.000 0.957 40 K HN 0.740 nan 8.250 nan 0.000 0.474 41 D N 3.679 124.133 120.400 0.089 0.000 2.097 41 D HA -0.113 4.526 4.640 -0.002 0.000 0.195 41 D C 0.179 176.568 176.300 0.148 0.000 0.989 41 D CA 1.296 55.363 54.000 0.111 0.000 0.827 41 D CB 0.246 41.078 40.800 0.054 0.000 0.966 41 D HN 0.508 nan 8.370 nan 0.000 0.456 42 I N -0.876 119.736 120.570 0.071 0.000 2.686 42 I HA 0.399 4.568 4.170 -0.002 0.000 0.295 42 I C -1.821 174.260 176.117 -0.061 0.000 1.114 42 I CA -0.897 60.424 61.300 0.035 0.000 1.038 42 I CB 1.837 39.871 38.000 0.057 0.000 1.238 42 I HN -0.102 nan 8.210 nan 0.000 0.420 43 N N 3.223 121.829 118.700 -0.157 0.000 2.455 43 N HA 0.427 5.165 4.740 -0.002 0.000 0.285 43 N C -1.731 173.540 175.510 -0.399 0.000 1.080 43 N CA -0.297 52.572 53.050 -0.302 0.000 0.932 43 N CB 2.178 40.386 38.487 -0.466 0.000 1.610 43 N HN 0.461 nan 8.380 nan 0.000 0.493 44 T N 2.977 117.273 114.554 -0.430 0.000 2.794 44 T HA 0.486 4.835 4.350 -0.002 0.000 0.280 44 T C -0.919 173.421 174.700 -0.600 0.000 0.987 44 T CA -0.057 61.719 62.100 -0.540 0.000 0.993 44 T CB 0.158 68.475 68.868 -0.918 0.000 0.939 44 T HN 0.233 nan 8.240 nan 0.000 0.449 45 F N 2.414 122.177 119.950 -0.312 0.000 2.436 45 F HA 0.554 5.080 4.527 -0.001 0.000 0.340 45 F C 0.317 175.785 175.800 -0.554 0.000 1.113 45 F CA -1.106 56.690 58.000 -0.340 0.000 1.022 45 F CB 0.955 39.827 39.000 -0.213 0.000 1.128 45 F HN 0.356 nan 8.300 nan 0.000 0.466 46 I N 4.471 124.899 120.570 -0.237 0.000 2.331 46 I HA 0.238 4.407 4.170 -0.002 0.000 0.292 46 I C -0.082 175.953 176.117 -0.136 0.000 0.998 46 I CA -0.476 60.698 61.300 -0.210 0.000 1.267 46 I CB 0.597 38.533 38.000 -0.106 0.000 1.386 46 I HN 0.493 nan 8.210 nan 0.000 0.476 47 H N 4.041 123.230 119.070 0.199 0.000 2.544 47 H HA 0.786 5.340 4.556 -0.002 0.000 0.342 47 H C 0.556 176.072 175.328 0.314 0.000 1.185 47 H CA -0.291 55.850 56.048 0.154 0.000 1.264 47 H CB 1.626 31.435 29.762 0.079 0.000 1.607 47 H HN 0.816 nan 8.280 nan 0.000 0.550 48 G N 0.562 109.601 108.800 0.398 0.000 2.428 48 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.202 48 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.202 48 G C -0.438 174.720 174.900 0.430 0.000 1.247 48 G CA -0.440 44.886 45.100 0.377 0.000 1.020 48 G HN 0.777 nan 8.290 nan 0.000 0.529 49 N N 0.690 119.597 118.700 0.345 0.000 2.497 49 N HA 0.105 4.844 4.740 -0.002 0.000 0.271 49 N C 1.378 177.025 175.510 0.227 0.000 1.142 49 N CA 0.107 53.320 53.050 0.271 0.000 0.965 49 N CB 1.026 39.623 38.487 0.184 0.000 1.077 49 N HN 0.662 nan 8.380 nan 0.000 0.462 50 K N 2.987 123.434 120.400 0.079 0.000 2.057 50 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 50 K C 1.294 177.887 176.600 -0.012 0.000 1.049 50 K CA 1.059 57.227 56.287 -0.198 0.000 0.931 50 K CB 0.162 32.521 32.500 -0.236 0.000 0.714 50 K HN 0.538 nan 8.250 nan 0.000 0.440 51 R N 0.444 120.975 120.500 0.052 0.000 2.148 51 R HA -0.032 4.307 4.340 -0.002 0.000 0.227 51 R C 2.178 178.530 176.300 0.087 0.000 1.103 51 R CA 1.241 57.376 56.100 0.058 0.000 0.983 51 R CB -0.743 29.588 30.300 0.052 0.000 0.874 51 R HN 0.274 nan 8.270 nan 0.000 0.451 52 S N 0.187 115.980 115.700 0.154 0.000 2.489 52 S HA 0.065 4.534 4.470 -0.002 0.000 0.228 52 S C 2.050 176.856 174.600 0.343 0.000 0.995 52 S CA 0.444 58.777 58.200 0.221 0.000 0.934 52 S CB -0.122 63.222 63.200 0.240 0.000 0.771 52 S HN 0.171 nan 8.310 nan 0.000 0.522 53 I N 1.317 122.037 120.570 0.249 0.000 2.400 53 I HA -0.037 4.132 4.170 -0.002 0.000 0.248 53 I C 2.622 178.768 176.117 0.048 0.000 1.109 53 I CA 0.912 62.279 61.300 0.112 0.000 1.425 53 I CB -0.122 37.897 38.000 0.031 0.000 1.094 53 I HN 0.209 nan 8.210 nan 0.000 0.425 54 K N 1.266 121.681 120.400 0.024 0.000 2.097 54 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 54 K C 2.176 178.733 176.600 -0.073 0.000 1.049 54 K CA 1.417 57.651 56.287 -0.087 0.000 0.933 54 K CB -0.106 32.324 32.500 -0.116 0.000 0.717 54 K HN 0.287 nan 8.250 nan 0.000 0.442 55 A N 1.513 124.331 122.820 -0.004 0.000 1.917 55 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 55 A C 1.991 179.568 177.584 -0.011 0.000 1.182 55 A CA 1.861 53.898 52.037 -0.001 0.000 0.633 55 A CB -0.808 18.215 19.000 0.038 0.000 0.819 55 A HN 0.389 nan 8.150 nan 0.000 0.448 56 I N -0.541 120.041 120.570 0.021 0.000 2.285 56 I HA -0.326 3.843 4.170 -0.002 0.000 0.253 56 I C 0.529 176.605 176.117 -0.068 0.000 1.104 56 I CA 0.663 61.962 61.300 -0.002 0.000 1.372 56 I CB -0.614 37.393 38.000 0.011 0.000 1.057 56 I HN 0.284 nan 8.210 nan 0.000 0.431 57 c N 2.126 120.669 118.600 -0.095 0.000 2.379 57 c HA 0.427 4.996 4.570 -0.002 0.000 0.476 57 c C 0.228 174.257 174.090 -0.103 0.000 1.068 57 c CA -0.085 56.174 56.329 -0.117 0.000 1.406 57 c CB -1.506 40.912 42.510 -0.153 0.000 1.496 57 c HN 0.369 nan 8.230 nan 0.000 0.551 58 E N 1.609 121.754 120.200 -0.090 0.000 3.207 58 E HA -0.058 4.291 4.350 -0.002 0.000 0.187 58 E C -0.102 176.460 176.600 -0.063 0.000 1.213 58 E CA -0.086 56.269 56.400 -0.075 0.000 0.650 58 E CB -1.388 28.270 29.700 -0.069 0.000 0.766 58 E HN 0.467 nan 8.360 nan 0.000 0.381 59 N N 1.722 120.378 118.700 -0.072 0.000 2.828 59 N HA -0.262 4.477 4.740 -0.002 0.000 0.277 59 N C 0.492 175.980 175.510 -0.038 0.000 0.971 59 N CA 1.647 54.662 53.050 -0.059 0.000 0.861 59 N CB -0.116 38.342 38.487 -0.049 0.000 0.925 59 N HN 0.503 nan 8.380 nan 0.000 0.585 60 K N -0.458 119.923 120.400 -0.032 0.000 2.418 60 K HA 0.262 4.581 4.320 -0.002 0.000 0.208 60 K C 1.135 177.735 176.600 -0.001 0.000 1.261 60 K CA -0.025 56.253 56.287 -0.016 0.000 0.874 60 K CB 0.207 32.697 32.500 -0.016 0.000 1.451 60 K HN 0.073 nan 8.250 nan 0.000 0.466 61 N N -0.128 118.579 118.700 0.013 0.000 2.171 61 N HA 0.148 4.887 4.740 -0.002 0.000 0.212 61 N C -1.070 174.470 175.510 0.050 0.000 1.184 61 N CA 0.292 53.370 53.050 0.047 0.000 0.888 61 N CB 1.687 40.246 38.487 0.120 0.000 1.038 61 N HN 0.194 nan 8.380 nan 0.000 0.517 62 G N 0.291 109.090 108.800 -0.000 0.000 2.684 62 G HA2 0.182 4.141 3.960 -0.002 0.000 0.289 62 G HA3 0.182 4.141 3.960 -0.002 0.000 0.289 62 G C -1.139 173.683 174.900 -0.131 0.000 1.416 62 G CA -0.632 44.447 45.100 -0.036 0.000 1.235 62 G HN 0.097 nan 8.290 nan 0.000 0.576 63 N N 2.409 121.021 118.700 -0.147 0.000 2.454 63 N HA 0.165 4.904 4.740 -0.002 0.000 0.260 63 N C -2.293 172.820 175.510 -0.661 0.000 1.218 63 N CA -1.078 51.842 53.050 -0.217 0.000 0.904 63 N CB 1.287 39.790 38.487 0.027 0.000 1.065 63 N HN 0.079 nan 8.380 nan 0.000 0.462 64 P HA 0.042 nan 4.420 nan 0.000 0.263 64 P C -1.009 176.153 177.300 -0.230 0.000 1.195 64 P CA 0.745 63.657 63.100 -0.314 0.000 0.762 64 P CB 0.595 32.224 31.700 -0.119 0.000 0.799 65 H N 0.535 119.596 119.070 -0.014 0.000 4.179 65 H HA 0.601 5.156 4.556 -0.002 0.000 0.413 65 H C -0.046 175.274 175.328 -0.013 0.000 1.368 65 H CA -0.986 55.054 56.048 -0.013 0.000 1.046 65 H CB 0.626 30.381 29.762 -0.011 0.000 0.902 65 H HN 0.148 nan 8.280 nan 0.000 0.774 66 R N 1.195 121.780 120.500 0.141 0.000 2.393 66 R HA 0.164 4.502 4.340 -0.002 0.000 0.310 66 R C -0.237 176.085 176.300 0.037 0.000 0.968 66 R CA 0.132 56.268 56.100 0.059 0.000 0.867 66 R CB 0.653 30.974 30.300 0.034 0.000 1.124 66 R HN 0.862 nan 8.270 nan 0.000 0.450 67 E N 3.704 123.914 120.200 0.016 0.000 3.801 67 E HA -0.476 3.873 4.350 -0.002 0.000 0.319 67 E C -0.870 175.730 176.600 0.000 0.000 0.784 67 E CA 1.292 57.693 56.400 0.002 0.000 1.183 67 E CB -1.327 28.372 29.700 -0.002 0.000 1.601 67 E HN 1.091 nan 8.360 nan 0.000 0.441 68 N N -0.422 118.282 118.700 0.007 0.000 2.815 68 N HA -0.158 4.581 4.740 -0.002 0.000 0.249 68 N C -0.498 175.015 175.510 0.005 0.000 1.114 68 N CA 0.603 53.649 53.050 -0.007 0.000 0.717 68 N CB -0.762 37.708 38.487 -0.027 0.000 1.074 68 N HN 0.323 nan 8.380 nan 0.000 0.555 69 L N 1.139 122.389 121.223 0.045 0.000 2.367 69 L HA 0.348 4.687 4.340 -0.002 0.000 0.275 69 L C 0.521 177.461 176.870 0.116 0.000 1.129 69 L CA 0.523 55.408 54.840 0.075 0.000 0.839 69 L CB 0.903 43.013 42.059 0.084 0.000 1.133 69 L HN 0.193 nan 8.230 nan 0.000 0.453 70 R N 3.331 123.884 120.500 0.089 0.000 2.626 70 R HA 0.498 4.837 4.340 -0.002 0.000 0.274 70 R C -1.140 175.232 176.300 0.120 0.000 1.031 70 R CA -0.665 55.464 56.100 0.049 0.000 0.898 70 R CB 2.833 33.013 30.300 -0.199 0.000 1.222 70 R HN 0.519 nan 8.270 nan 0.000 0.455 71 I N 1.367 122.082 120.570 0.241 0.000 2.498 71 I HA 0.348 4.517 4.170 -0.002 0.000 0.301 71 I C -0.029 176.159 176.117 0.119 0.000 0.984 71 I CA -0.256 61.149 61.300 0.176 0.000 1.204 71 I CB 1.609 39.721 38.000 0.186 0.000 1.362 71 I HN 0.768 nan 8.210 nan 0.000 0.471 72 S N 6.105 121.880 115.700 0.125 0.000 2.565 72 S HA 0.280 4.749 4.470 -0.002 0.000 0.274 72 S C 0.673 175.334 174.600 0.101 0.000 1.309 72 S CA -0.638 57.656 58.200 0.157 0.000 1.043 72 S CB 1.482 64.899 63.200 0.361 0.000 0.939 72 S HN 0.697 nan 8.310 nan 0.000 0.504 73 K N 1.468 121.905 120.400 0.062 0.000 2.211 73 K HA 0.001 4.320 4.320 -0.002 0.000 0.203 73 K C 0.708 177.292 176.600 -0.027 0.000 1.050 73 K CA 0.865 57.163 56.287 0.019 0.000 0.945 73 K CB -0.288 32.216 32.500 0.007 0.000 0.732 73 K HN 0.800 nan 8.250 nan 0.000 0.451 74 S N -0.150 115.511 115.700 -0.066 0.000 2.689 74 S HA 0.414 4.883 4.470 -0.002 0.000 0.306 74 S C -0.227 174.199 174.600 -0.289 0.000 1.104 74 S CA -0.971 57.115 58.200 -0.190 0.000 0.973 74 S CB 2.100 65.152 63.200 -0.247 0.000 1.121 74 S HN -0.098 nan 8.310 nan 0.000 0.523 75 S N 0.466 115.884 115.700 -0.469 0.000 2.586 75 S HA 0.638 5.107 4.470 -0.002 0.000 0.274 75 S C -1.087 173.076 174.600 -0.729 0.000 1.281 75 S CA -0.388 57.388 58.200 -0.706 0.000 1.035 75 S CB -0.155 62.216 63.200 -1.382 0.000 0.962 75 S HN 0.487 nan 8.310 nan 0.000 0.512 76 F N 1.196 121.008 119.950 -0.230 0.000 2.538 76 F HA 0.375 4.901 4.527 -0.002 0.000 0.325 76 F C 0.571 176.625 175.800 0.423 0.000 1.066 76 F CA -0.950 57.152 58.000 0.169 0.000 0.946 76 F CB 1.114 40.199 39.000 0.142 0.000 1.199 76 F HN 0.267 nan 8.300 nan 0.000 0.473 77 Q N 2.554 122.777 119.800 0.706 0.000 2.296 77 Q HA 0.426 4.765 4.340 -0.002 0.000 0.262 77 Q C -0.579 175.659 176.000 0.397 0.000 0.981 77 Q CA -0.184 55.946 55.803 0.545 0.000 0.905 77 Q CB 1.418 30.380 28.738 0.373 0.000 1.186 77 Q HN 0.582 nan 8.270 nan 0.000 0.399 78 V N 0.080 120.173 119.914 0.299 0.000 3.007 78 V HA 0.820 4.939 4.120 -0.002 0.000 0.311 78 V C -0.532 175.622 176.094 0.099 0.000 1.120 78 V CA -0.734 61.590 62.300 0.040 0.000 0.980 78 V CB 2.510 34.303 31.823 -0.049 0.000 1.033 78 V HN 0.613 nan 8.190 nan 0.000 0.429 79 T N 1.930 116.505 114.554 0.034 0.000 2.879 79 T HA 0.586 4.935 4.350 -0.002 0.000 0.290 79 T C -0.340 174.410 174.700 0.083 0.000 0.993 79 T CA -0.315 61.901 62.100 0.194 0.000 0.975 79 T CB 1.534 70.679 68.868 0.462 0.000 0.981 79 T HN 0.934 nan 8.240 nan 0.000 0.439 80 T N 2.585 117.160 114.554 0.036 0.000 2.771 80 T HA 0.393 4.742 4.350 -0.002 0.000 0.281 80 T C -0.057 174.670 174.700 0.044 0.000 0.982 80 T CA -0.412 61.668 62.100 -0.034 0.000 0.978 80 T CB 0.217 69.064 68.868 -0.035 0.000 0.930 80 T HN 0.696 nan 8.240 nan 0.000 0.447 81 c N 4.865 123.459 118.600 -0.010 0.000 2.295 81 c HA 0.605 5.174 4.570 -0.002 0.000 0.331 81 c C 0.392 174.501 174.090 0.032 0.000 1.280 81 c CA -1.061 55.252 56.329 -0.027 0.000 1.746 81 c CB -0.167 42.191 42.510 -0.252 0.000 2.328 81 c HN 0.620 nan 8.230 nan 0.000 0.521 82 K N 2.663 123.200 120.400 0.228 0.000 2.292 82 K HA 0.397 4.716 4.320 -0.002 0.000 0.257 82 K C -0.593 176.294 176.600 0.478 0.000 0.940 82 K CA -0.492 55.972 56.287 0.296 0.000 0.811 82 K CB 1.670 34.276 32.500 0.178 0.000 1.120 82 K HN 0.701 nan 8.250 nan 0.000 0.428 83 L N 4.478 125.936 121.223 0.393 0.000 2.597 83 L HA 0.005 4.344 4.340 -0.002 0.000 0.271 83 L C 0.101 177.000 176.870 0.048 0.000 1.157 83 L CA 0.570 55.444 54.840 0.056 0.000 0.928 83 L CB -0.078 42.009 42.059 0.047 0.000 1.216 83 L HN 0.484 nan 8.230 nan 0.000 0.481 84 H N 4.697 123.681 119.070 -0.144 0.000 2.725 84 H HA 0.513 5.067 4.556 -0.002 0.000 0.283 84 H C -0.270 174.993 175.328 -0.107 0.000 1.110 84 H CA -0.018 55.983 56.048 -0.078 0.000 1.289 84 H CB 1.057 30.799 29.762 -0.034 0.000 1.400 84 H HN 0.802 nan 8.280 nan 0.000 0.493 85 G N 1.223 109.868 108.800 -0.258 0.000 2.488 85 G HA2 0.261 4.220 3.960 -0.002 0.000 0.301 85 G HA3 0.261 4.220 3.960 -0.002 0.000 0.301 85 G C 0.067 174.863 174.900 -0.173 0.000 1.339 85 G CA -0.101 44.875 45.100 -0.207 0.000 0.803 85 G HN 0.444 nan 8.290 nan 0.000 0.482 86 G N -0.998 107.735 108.800 -0.111 0.000 3.159 86 G HA2 0.464 4.423 3.960 -0.002 0.000 0.232 86 G HA3 0.464 4.423 3.960 -0.002 0.000 0.232 86 G C 0.448 175.322 174.900 -0.044 0.000 1.116 86 G CA 1.245 46.299 45.100 -0.077 0.000 0.767 86 G HN 1.328 nan 8.290 nan 0.000 0.547 87 S N -0.236 115.439 115.700 -0.042 0.000 2.579 87 S HA 0.619 5.088 4.470 -0.002 0.000 0.272 87 S C -2.228 172.313 174.600 -0.097 0.000 1.141 87 S CA -0.984 57.203 58.200 -0.022 0.000 0.843 87 S CB 2.270 65.531 63.200 0.100 0.000 1.122 87 S HN -0.100 nan 8.310 nan 0.000 0.468 88 P HA 0.216 nan 4.420 nan 0.000 0.245 88 P C -0.555 176.512 177.300 -0.388 0.000 1.206 88 P CA 0.148 63.010 63.100 -0.397 0.000 0.781 88 P CB -0.102 31.235 31.700 -0.604 0.000 0.994 89 W N 1.415 122.703 121.300 -0.019 0.000 2.449 89 W HA 0.415 5.073 4.660 -0.003 0.000 0.331 89 W C -2.080 174.425 176.519 -0.023 0.000 1.119 89 W CA -2.787 54.549 57.345 -0.015 0.000 1.240 89 W CB -0.175 29.277 29.460 -0.013 0.000 1.251 89 W HN -0.221 nan 8.180 nan 0.000 0.576 90 P HA 0.034 nan 4.420 nan 0.000 0.271 90 P C -2.026 175.332 177.300 0.096 0.000 1.233 90 P CA -0.671 62.504 63.100 0.125 0.000 0.789 90 P CB -0.289 31.480 31.700 0.114 0.000 0.951 91 P HA 0.114 nan 4.420 nan 0.000 0.271 91 P C -0.972 176.322 177.300 -0.011 0.000 1.218 91 P CA -0.036 63.080 63.100 0.027 0.000 0.780 91 P CB 0.388 32.097 31.700 0.015 0.000 0.901 92 c N 2.541 121.119 118.600 -0.036 0.000 2.285 92 c HA 0.352 4.921 4.570 -0.002 0.000 0.335 92 c C 0.552 174.450 174.090 -0.320 0.000 1.267 92 c CA -0.450 55.761 56.329 -0.196 0.000 1.762 92 c CB -0.247 42.172 42.510 -0.152 0.000 2.365 92 c HN 0.529 nan 8.230 nan 0.000 0.527 93 Q N 1.300 120.871 119.800 -0.382 0.000 2.257 93 Q HA 0.500 4.839 4.340 -0.002 0.000 0.255 93 Q C -1.433 174.296 176.000 -0.450 0.000 0.920 93 Q CA -0.165 55.484 55.803 -0.257 0.000 0.927 93 Q CB 1.534 30.228 28.738 -0.074 0.000 1.229 93 Q HN 0.706 nan 8.270 nan 0.000 0.433 94 Y N 0.801 121.144 120.300 0.070 0.000 2.462 94 Y HA 0.420 4.968 4.550 -0.003 0.000 0.346 94 Y C -0.230 175.693 175.900 0.038 0.000 0.976 94 Y CA -1.050 57.089 58.100 0.064 0.000 1.044 94 Y CB 1.435 39.920 38.460 0.042 0.000 1.230 94 Y HN 0.337 nan 8.280 nan 0.000 0.455 95 R N 1.883 122.499 120.500 0.195 0.000 2.229 95 R HA 0.675 5.014 4.340 -0.002 0.000 0.332 95 R C -0.524 175.845 176.300 0.115 0.000 0.989 95 R CA -1.058 55.080 56.100 0.064 0.000 0.842 95 R CB 1.005 31.268 30.300 -0.061 0.000 1.119 95 R HN 0.787 nan 8.270 nan 0.000 0.456 96 A N 2.148 125.033 122.820 0.108 0.000 2.340 96 A HA 0.578 4.896 4.320 -0.002 0.000 0.268 96 A C -0.360 177.282 177.584 0.096 0.000 1.100 96 A CA -0.003 52.109 52.037 0.125 0.000 0.803 96 A CB 0.612 19.706 19.000 0.157 0.000 1.043 96 A HN 0.554 nan 8.150 nan 0.000 0.488 97 T N 1.580 116.197 114.554 0.106 0.000 3.066 97 T HA 0.565 4.914 4.350 -0.002 0.000 0.318 97 T C -0.119 174.646 174.700 0.108 0.000 0.979 97 T CA 0.179 62.336 62.100 0.095 0.000 1.025 97 T CB 1.088 70.014 68.868 0.097 0.000 1.002 97 T HN 1.120 nan 8.240 nan 0.000 0.453 98 A N 2.453 125.333 122.820 0.101 0.000 2.279 98 A HA 1.020 5.339 4.320 -0.002 0.000 0.303 98 A C 0.590 178.255 177.584 0.136 0.000 1.108 98 A CA -0.238 51.869 52.037 0.116 0.000 0.830 98 A CB 0.815 19.861 19.000 0.078 0.000 1.106 98 A HN 1.099 nan 8.150 nan 0.000 0.493 99 G N -1.380 107.527 108.800 0.180 0.000 2.495 99 G HA2 0.498 4.456 3.960 -0.002 0.000 0.294 99 G HA3 0.498 4.456 3.960 -0.002 0.000 0.294 99 G C -2.013 173.091 174.900 0.340 0.000 1.397 99 G CA -0.404 44.831 45.100 0.226 0.000 0.790 99 G HN 0.954 nan 8.290 nan 0.000 0.486 100 F N 1.960 121.989 119.950 0.132 0.000 2.646 100 F HA 0.670 5.196 4.527 -0.002 0.000 0.364 100 F C 0.045 175.933 175.800 0.146 0.000 1.137 100 F CA -1.207 56.873 58.000 0.135 0.000 1.085 100 F CB 0.699 39.752 39.000 0.088 0.000 1.331 100 F HN 0.466 nan 8.300 nan 0.000 0.472 101 R N 2.902 123.444 120.500 0.070 0.000 2.855 101 R HA 0.454 4.793 4.340 -0.002 0.000 0.266 101 R C -0.978 175.349 176.300 0.045 0.000 1.034 101 R CA -1.360 54.755 56.100 0.025 0.000 0.944 101 R CB 1.315 31.708 30.300 0.154 0.000 1.219 101 R HN 0.385 nan 8.270 nan 0.000 0.474 102 N N -0.041 118.673 118.700 0.023 0.000 2.513 102 N HA 0.334 5.073 4.740 -0.002 0.000 0.274 102 N C -0.399 175.195 175.510 0.141 0.000 1.189 102 N CA -0.504 52.602 53.050 0.094 0.000 0.975 102 N CB 1.226 39.729 38.487 0.027 0.000 1.157 102 N HN 0.414 nan 8.380 nan 0.000 0.465 103 V N -1.503 118.527 119.914 0.192 0.000 2.864 103 V HA 0.738 4.857 4.120 -0.002 0.000 0.314 103 V C -0.662 175.475 176.094 0.072 0.000 1.073 103 V CA -0.789 61.598 62.300 0.146 0.000 0.956 103 V CB 1.778 33.682 31.823 0.135 0.000 1.023 103 V HN 0.280 nan 8.190 nan 0.000 0.435 104 V N 4.575 124.509 119.914 0.034 0.000 2.409 104 V HA 0.711 4.829 4.120 -0.002 0.000 0.291 104 V C 0.050 176.158 176.094 0.023 0.000 1.020 104 V CA 0.036 62.353 62.300 0.029 0.000 0.848 104 V CB 1.426 33.250 31.823 0.002 0.000 0.990 104 V HN 1.174 nan 8.190 nan 0.000 0.430 105 V N 2.384 122.308 119.914 0.016 0.000 3.074 105 V HA 1.034 5.153 4.120 -0.002 0.000 0.314 105 V C -0.014 176.088 176.094 0.014 0.000 1.117 105 V CA -0.978 61.313 62.300 -0.015 0.000 1.014 105 V CB 2.025 33.775 31.823 -0.122 0.000 1.057 105 V HN 0.975 nan 8.190 nan 0.000 0.438 106 A N 1.321 124.173 122.820 0.054 0.000 2.301 106 A HA 0.763 5.081 4.320 -0.002 0.000 0.312 106 A C -0.113 177.442 177.584 -0.048 0.000 1.182 106 A CA -0.348 51.718 52.037 0.049 0.000 0.826 106 A CB 0.440 19.511 19.000 0.118 0.000 1.134 106 A HN 1.168 nan 8.150 nan 0.000 0.501 107 c N 1.286 119.850 118.600 -0.061 0.000 2.435 107 c HA 0.778 5.347 4.570 -0.002 0.000 0.333 107 c C 0.165 174.213 174.090 -0.070 0.000 1.202 107 c CA -0.488 55.782 56.329 -0.097 0.000 1.830 107 c CB 0.729 43.176 42.510 -0.105 0.000 2.326 107 c HN 0.913 nan 8.230 nan 0.000 0.507 108 E N 1.541 121.694 120.200 -0.078 0.000 2.290 108 E HA 0.256 4.605 4.350 -0.002 0.000 0.274 108 E C -0.911 175.650 176.600 -0.066 0.000 0.889 108 E CA -0.435 55.933 56.400 -0.053 0.000 0.760 108 E CB 1.194 30.878 29.700 -0.027 0.000 1.206 108 E HN 0.754 nan 8.360 nan 0.000 0.419 109 N N 1.838 120.505 118.700 -0.056 0.000 2.716 109 N HA -0.242 4.497 4.740 -0.002 0.000 0.250 109 N C 0.588 176.044 175.510 -0.090 0.000 1.033 109 N CA 1.356 54.370 53.050 -0.060 0.000 0.727 109 N CB -1.388 37.071 38.487 -0.046 0.000 0.950 109 N HN 1.018 nan 8.380 nan 0.000 0.541 110 G N -1.451 107.289 108.800 -0.099 0.000 2.168 110 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 110 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 110 G C -0.113 174.674 174.900 -0.188 0.000 0.997 110 G CA 0.733 45.758 45.100 -0.125 0.000 0.708 110 G HN 0.493 nan 8.290 nan 0.000 0.520 111 L N 0.169 121.268 121.223 -0.206 0.000 2.401 111 L HA 0.520 4.859 4.340 -0.002 0.000 0.266 111 L C -2.343 174.369 176.870 -0.263 0.000 0.991 111 L CA -2.640 52.008 54.840 -0.320 0.000 0.818 111 L CB 2.804 44.643 42.059 -0.367 0.000 1.321 111 L HN -0.177 nan 8.230 nan 0.000 0.413 112 P HA 0.062 nan 4.420 nan 0.000 0.282 112 P C 0.257 177.245 177.300 -0.520 0.000 1.274 112 P CA -0.136 62.661 63.100 -0.504 0.000 0.770 112 P CB 1.106 32.347 31.700 -0.765 0.000 0.867 113 V N -0.130 119.609 119.914 -0.292 0.000 3.477 113 V HA 0.344 4.463 4.120 -0.002 0.000 0.297 113 V C 0.227 176.448 176.094 0.212 0.000 1.433 113 V CA 0.374 62.670 62.300 -0.006 0.000 1.052 113 V CB -0.730 31.136 31.823 0.072 0.000 0.895 113 V HN 0.632 nan 8.190 nan 0.000 0.438 114 H N 0.123 119.187 119.070 -0.010 0.000 3.086 114 H HA 0.572 5.126 4.556 -0.002 0.000 0.353 114 H C -2.279 173.158 175.328 0.182 0.000 1.134 114 H CA -0.527 55.631 56.048 0.183 0.000 1.248 114 H CB 2.739 32.556 29.762 0.091 0.000 1.878 114 H HN 0.291 nan 8.280 nan 0.000 0.527 115 L N 4.138 125.122 121.223 -0.399 0.000 2.329 115 L HA 0.294 4.633 4.340 -0.002 0.000 0.279 115 L C -0.410 176.041 176.870 -0.698 0.000 1.014 115 L CA -0.427 54.173 54.840 -0.400 0.000 0.814 115 L CB 1.334 43.041 42.059 -0.586 0.000 1.257 115 L HN 0.587 nan 8.230 nan 0.000 0.424 116 D N 3.091 123.314 120.400 -0.295 0.000 2.359 116 D HA 0.063 4.702 4.640 -0.002 0.000 0.250 116 D C 0.540 176.831 176.300 -0.014 0.000 1.264 116 D CA 0.168 54.104 54.000 -0.108 0.000 0.911 116 D CB 1.019 41.817 40.800 -0.003 0.000 1.056 116 D HN 0.530 nan 8.370 nan 0.000 0.499 117 Q N 1.710 121.511 119.800 0.001 0.000 2.311 117 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 117 Q C 1.872 177.948 176.000 0.127 0.000 0.954 117 Q CA 0.521 56.396 55.803 0.120 0.000 0.885 117 Q CB -0.035 28.740 28.738 0.061 0.000 0.963 117 Q HN 0.641 nan 8.270 nan 0.000 0.471 118 S N 0.872 116.602 115.700 0.050 0.000 2.419 118 S HA -0.131 4.338 4.470 -0.002 0.000 0.233 118 S C 1.923 176.497 174.600 -0.045 0.000 1.016 118 S CA 1.058 59.270 58.200 0.019 0.000 0.974 118 S CB -0.662 62.545 63.200 0.012 0.000 0.786 118 S HN 0.547 nan 8.310 nan 0.000 0.492 119 I N -3.223 117.248 120.570 -0.165 0.000 3.001 119 I HA 0.226 4.395 4.170 -0.002 0.000 0.268 119 I C 1.115 176.985 176.117 -0.411 0.000 1.267 119 I CA 0.764 61.870 61.300 -0.323 0.000 1.472 119 I CB -0.503 37.210 38.000 -0.477 0.000 1.089 119 I HN 0.093 nan 8.210 nan 0.000 0.468 120 F N 0.969 120.910 119.950 -0.014 0.000 2.727 120 F HA 0.314 4.841 4.527 -0.000 0.000 0.302 120 F C 2.264 178.069 175.800 0.008 0.000 1.097 120 F CA -0.094 57.903 58.000 -0.006 0.000 1.330 120 F CB -0.335 38.651 39.000 -0.023 0.000 1.084 120 F HN -0.106 nan 8.300 nan 0.000 0.578 121 R N 0.226 120.803 120.500 0.128 0.000 2.152 121 R HA 0.002 4.341 4.340 -0.002 0.000 0.232 121 R C 0.387 176.735 176.300 0.080 0.000 1.117 121 R CA 0.751 56.908 56.100 0.095 0.000 0.981 121 R CB -0.079 30.256 30.300 0.059 0.000 0.870 121 R HN -0.018 nan 8.270 nan 0.000 0.451 122 R N 0.926 121.463 120.500 0.061 0.000 2.409 122 R HA 0.331 4.670 4.340 -0.002 0.000 0.313 122 R C -2.076 174.261 176.300 0.062 0.000 0.953 122 R CA -2.804 53.328 56.100 0.052 0.000 0.849 122 R CB 0.669 30.985 30.300 0.027 0.000 1.171 122 R HN -0.059 nan 8.270 nan 0.000 0.458 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.155 63.100 0.091 0.000 0.800 123 P CB 0.000 31.744 31.700 0.073 0.000 0.726