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 3g3a_1_F DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGXGMNAWVA WRNRcKGTDV QAWIRGC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.649 176.600 0.082 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 2 V N 5.477 125.422 119.914 0.051 0.000 2.353 2 V HA 0.328 4.448 4.120 0.000 0.000 0.264 2 V C -0.018 176.144 176.094 0.114 0.000 1.049 2 V CA -0.322 62.065 62.300 0.144 0.000 0.896 2 V CB -0.254 31.636 31.823 0.112 0.000 1.025 2 V HN 0.536 nan 8.190 nan 0.000 0.475 3 F N 2.704 122.706 119.950 0.086 0.000 2.459 3 F HA 0.483 5.010 4.527 0.000 0.000 0.346 3 F C 1.425 177.218 175.800 -0.011 0.000 1.128 3 F CA 0.508 58.506 58.000 -0.004 0.000 1.268 3 F CB 0.693 39.630 39.000 -0.105 0.000 1.161 3 F HN 0.566 nan 8.300 nan 0.000 0.583 4 G N 1.798 110.663 108.800 0.108 0.000 2.539 4 G HA2 0.144 4.104 3.960 0.000 0.000 0.258 4 G HA3 0.144 4.104 3.960 0.000 0.000 0.258 4 G C 0.791 175.574 174.900 -0.194 0.000 1.202 4 G CA -0.584 44.535 45.100 0.032 0.000 0.851 4 G HN 0.815 nan 8.290 nan 0.000 0.556 5 R N 0.064 120.428 120.500 -0.225 0.000 2.073 5 R HA -0.115 4.225 4.340 0.000 0.000 0.234 5 R C 2.339 178.511 176.300 -0.214 0.000 1.134 5 R CA 2.002 57.858 56.100 -0.406 0.000 0.952 5 R CB -0.637 29.683 30.300 0.035 0.000 0.850 5 R HN 0.546 nan 8.270 nan 0.000 0.433 6 C N 0.702 119.958 119.300 -0.073 0.000 2.429 6 C HA -0.057 4.403 4.460 0.000 0.000 0.277 6 C C 2.575 177.551 174.990 -0.023 0.000 1.262 6 C CA 0.966 59.966 59.018 -0.030 0.000 1.733 6 C CB -0.820 26.919 27.740 -0.001 0.000 2.010 6 C HN 0.650 nan 8.230 nan 0.000 0.483 7 E N 0.441 120.645 120.200 0.006 0.000 2.058 7 E HA -0.252 4.098 4.350 0.000 0.000 0.194 7 E C 2.044 178.732 176.600 0.147 0.000 0.997 7 E CA 1.260 57.723 56.400 0.105 0.000 0.801 7 E CB -0.197 29.589 29.700 0.143 0.000 0.746 7 E HN 0.547 nan 8.360 nan 0.000 0.450 8 L N 0.661 121.877 121.223 -0.012 0.000 2.056 8 L HA -0.028 4.312 4.340 0.000 0.000 0.207 8 L C 2.287 178.995 176.870 -0.271 0.000 1.078 8 L CA 1.975 56.594 54.840 -0.367 0.000 0.749 8 L CB -0.595 41.065 42.059 -0.665 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.033 122.676 122.820 -0.185 0.000 1.903 9 A HA -0.271 4.049 4.320 0.000 0.000 0.219 9 A C 2.474 180.025 177.584 -0.055 0.000 1.191 9 A CA 2.413 54.399 52.037 -0.086 0.000 0.638 9 A CB -1.384 17.601 19.000 -0.026 0.000 0.823 9 A HN 0.613 nan 8.150 nan 0.000 0.451 10 A N -0.550 122.252 122.820 -0.030 0.000 1.902 10 A HA 0.186 4.506 4.320 0.000 0.000 0.217 10 A C 2.520 180.103 177.584 -0.002 0.000 1.181 10 A CA 2.147 54.181 52.037 -0.005 0.000 0.623 10 A CB -1.016 17.993 19.000 0.015 0.000 0.818 10 A HN 1.143 nan 8.150 nan 0.000 0.443 11 A N -0.652 122.166 122.820 -0.003 0.000 1.902 11 A HA -0.105 4.215 4.320 0.000 0.000 0.217 11 A C 2.263 179.871 177.584 0.041 0.000 1.181 11 A CA 1.800 53.859 52.037 0.036 0.000 0.623 11 A CB -0.505 18.490 19.000 -0.008 0.000 0.818 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 M N -1.271 118.271 119.600 -0.098 0.000 2.175 12 M HA -0.120 4.360 4.480 0.000 0.000 0.264 12 M C 2.208 178.446 176.300 -0.104 0.000 1.063 12 M CA 1.769 56.977 55.300 -0.154 0.000 1.119 12 M CB -0.165 32.303 32.600 -0.220 0.000 1.377 12 M HN 0.355 nan 8.290 nan 0.000 0.415 13 K N 0.895 121.256 120.400 -0.065 0.000 2.020 13 K HA -0.175 4.145 4.320 0.000 0.000 0.212 13 K C 1.897 178.468 176.600 -0.049 0.000 1.050 13 K CA 1.772 58.032 56.287 -0.045 0.000 0.929 13 K CB -0.369 32.118 32.500 -0.021 0.000 0.714 13 K HN 0.109 nan 8.250 nan 0.000 0.443 14 R N -0.650 119.824 120.500 -0.044 0.000 2.105 14 R HA -0.141 4.199 4.340 0.000 0.000 0.239 14 R C 1.755 177.943 176.300 -0.186 0.000 1.135 14 R CA 1.707 57.744 56.100 -0.105 0.000 0.967 14 R CB -0.271 29.961 30.300 -0.113 0.000 0.861 14 R HN 0.477 nan 8.270 nan 0.000 0.442 15 H N -1.419 117.570 119.070 -0.135 0.000 2.547 15 H HA 0.073 4.629 4.556 0.000 0.000 0.266 15 H C 0.932 176.135 175.328 -0.207 0.000 0.988 15 H CA 0.888 56.834 56.048 -0.171 0.000 1.147 15 H CB 0.646 30.279 29.762 -0.214 0.000 1.365 15 H HN 0.578 nan 8.280 nan 0.000 0.589 16 G N 1.076 109.818 108.800 -0.096 0.000 2.136 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 16 G C 1.160 175.957 174.900 -0.172 0.000 0.989 16 G CA 0.341 45.379 45.100 -0.103 0.000 0.682 16 G HN 0.413 nan 8.290 nan 0.000 0.522 17 L N -0.019 121.017 121.223 -0.312 0.000 2.362 17 L HA 0.069 4.409 4.340 0.000 0.000 0.219 17 L C 1.417 178.145 176.870 -0.237 0.000 1.134 17 L CA 0.662 55.156 54.840 -0.577 0.000 0.807 17 L CB -0.171 41.277 42.059 -1.019 0.000 0.927 17 L HN 0.252 nan 8.230 nan 0.000 0.447 18 D N 1.011 121.383 120.400 -0.047 0.000 2.450 18 D HA -0.052 4.588 4.640 0.000 0.000 0.247 18 D C 0.367 176.765 176.300 0.164 0.000 1.162 18 D CA 0.235 54.296 54.000 0.101 0.000 0.879 18 D CB 0.184 41.027 40.800 0.071 0.000 1.163 18 D HN 0.077 nan 8.370 nan 0.000 0.472 19 N N 2.113 120.961 118.700 0.246 0.000 2.701 19 N HA -0.322 4.418 4.740 0.000 0.000 0.252 19 N C -0.874 174.769 175.510 0.222 0.000 1.002 19 N CA 0.441 53.624 53.050 0.222 0.000 0.758 19 N CB -1.356 37.203 38.487 0.120 0.000 0.937 19 N HN 0.418 nan 8.380 nan 0.000 0.538 20 Y N 1.249 121.668 120.300 0.199 0.000 2.496 20 Y HA 0.123 4.673 4.550 0.000 0.000 0.334 20 Y C 0.970 177.074 175.900 0.340 0.000 1.080 20 Y CA -0.401 57.803 58.100 0.173 0.000 1.355 20 Y CB 0.404 38.870 38.460 0.011 0.000 1.193 20 Y HN 0.139 nan 8.280 nan 0.000 0.523 21 R N 4.018 124.295 120.500 -0.372 0.000 3.741 21 R HA -0.221 4.119 4.340 0.000 0.000 0.292 21 R C 0.929 177.174 176.300 -0.091 0.000 1.176 21 R CA 0.983 56.955 56.100 -0.212 0.000 0.794 21 R CB -2.275 27.938 30.300 -0.146 0.000 1.213 21 R HN 1.437 nan 8.270 nan 0.000 0.494 22 G N -0.806 107.969 108.800 -0.043 0.000 2.160 22 G HA2 -0.356 3.604 3.960 0.000 0.000 0.251 22 G HA3 -0.356 3.604 3.960 0.000 0.000 0.251 22 G C -0.339 174.478 174.900 -0.140 0.000 1.008 22 G CA 0.490 45.535 45.100 -0.092 0.000 0.724 22 G HN 0.409 nan 8.290 nan 0.000 0.514 23 Y N 1.930 122.340 120.300 0.183 0.000 2.385 23 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 23 Y C 1.239 177.326 175.900 0.312 0.000 0.965 23 Y CA -0.386 57.825 58.100 0.185 0.000 1.180 23 Y CB 1.141 39.641 38.460 0.068 0.000 1.139 23 Y HN 0.408 nan 8.280 nan 0.000 0.502 24 S N 2.509 118.408 115.700 0.331 0.000 2.566 24 S HA -0.053 4.418 4.470 0.000 0.000 0.280 24 S C 1.274 176.112 174.600 0.398 0.000 1.343 24 S CA -0.715 57.665 58.200 0.300 0.000 1.036 24 S CB 0.713 64.035 63.200 0.203 0.000 0.866 24 S HN 0.772 nan 8.310 nan 0.000 0.526 25 L N 3.146 124.566 121.223 0.328 0.000 2.021 25 L HA -0.017 4.323 4.340 0.000 0.000 0.215 25 L C 2.469 179.519 176.870 0.300 0.000 1.074 25 L CA 2.604 57.631 54.840 0.311 0.000 0.760 25 L CB -1.566 40.588 42.059 0.158 0.000 0.889 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -0.989 107.961 108.800 0.250 0.000 2.462 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 26 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 26 G C 1.480 176.479 174.900 0.164 0.000 1.121 26 G CA 0.867 46.119 45.100 0.252 0.000 0.758 26 G HN 0.511 nan 8.290 nan 0.000 0.559 27 N N 0.236 119.026 118.700 0.151 0.000 2.120 27 N HA -0.116 4.624 4.740 0.000 0.000 0.188 27 N C 1.949 177.287 175.510 -0.287 0.000 1.024 27 N CA 1.331 54.404 53.050 0.038 0.000 0.852 27 N CB -0.286 38.163 38.487 -0.064 0.000 1.003 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.088 122.264 121.300 -0.206 0.000 2.418 28 W HA 0.025 4.685 4.660 -0.000 0.000 0.292 28 W C 2.333 178.662 176.519 -0.316 0.000 1.213 28 W CA -0.070 57.056 57.345 -0.366 0.000 1.283 28 W CB -0.849 28.423 29.460 -0.313 0.000 1.119 28 W HN -0.203 nan 8.180 nan 0.000 0.542 29 V N -0.172 119.746 119.914 0.008 0.000 2.261 29 V HA -0.348 3.772 4.120 0.000 0.000 0.246 29 V C 2.239 178.170 176.094 -0.272 0.000 1.047 29 V CA 1.824 64.092 62.300 -0.054 0.000 1.015 29 V CB -1.427 30.423 31.823 0.043 0.000 0.642 29 V HN 0.404 nan 8.190 nan 0.000 0.446 30 c N 0.351 118.592 118.600 -0.598 0.000 2.413 30 c HA -0.157 4.413 4.570 0.000 0.000 0.277 30 c C 3.074 176.885 174.090 -0.464 0.000 1.265 30 c CA 0.972 56.659 56.329 -1.069 0.000 1.752 30 c CB -1.261 40.740 42.510 -0.847 0.000 1.998 30 c HN 0.600 nan 8.230 nan 0.000 0.489 31 A N 0.267 122.934 122.820 -0.255 0.000 1.855 31 A HA 0.114 4.434 4.320 0.000 0.000 0.215 31 A C 2.499 179.918 177.584 -0.274 0.000 1.191 31 A CA 2.202 54.095 52.037 -0.240 0.000 0.613 31 A CB -1.308 17.281 19.000 -0.685 0.000 0.829 31 A HN 0.837 nan 8.150 nan 0.000 0.442 32 A N -0.080 122.569 122.820 -0.286 0.000 1.940 32 A HA -0.213 4.107 4.320 0.000 0.000 0.219 32 A C 2.048 179.469 177.584 -0.272 0.000 1.176 32 A CA 2.502 54.438 52.037 -0.170 0.000 0.631 32 A CB -0.459 18.527 19.000 -0.023 0.000 0.814 32 A HN 0.521 nan 8.150 nan 0.000 0.446 33 K N -0.755 119.346 120.400 -0.497 0.000 2.063 33 K HA -0.133 4.187 4.320 0.000 0.000 0.208 33 K C 1.286 177.442 176.600 -0.741 0.000 1.048 33 K CA 2.004 57.682 56.287 -1.016 0.000 0.928 33 K CB -0.522 31.206 32.500 -1.287 0.000 0.713 33 K HN 0.408 nan 8.250 nan 0.000 0.442 34 F N 0.900 120.698 119.950 -0.254 0.000 2.473 34 F HA 0.116 4.643 4.527 -0.000 0.000 0.294 34 F C 2.108 177.861 175.800 -0.077 0.000 1.103 34 F CA 0.480 58.399 58.000 -0.136 0.000 1.442 34 F CB -0.128 38.823 39.000 -0.081 0.000 1.097 34 F HN 0.018 nan 8.300 nan 0.000 0.547 35 E N -0.014 120.227 120.200 0.068 0.000 2.072 35 E HA -0.106 4.244 4.350 0.000 0.000 0.190 35 E C 2.075 178.691 176.600 0.027 0.000 0.982 35 E CA 1.785 58.233 56.400 0.080 0.000 0.803 35 E CB -0.468 29.287 29.700 0.092 0.000 0.755 35 E HN 0.428 nan 8.360 nan 0.000 0.453 36 S N -1.176 114.498 115.700 -0.043 0.000 2.679 36 S HA 0.093 4.563 4.470 0.000 0.000 0.258 36 S C 0.571 175.104 174.600 -0.113 0.000 1.068 36 S CA 0.288 58.464 58.200 -0.039 0.000 1.115 36 S CB 0.253 63.458 63.200 0.008 0.000 1.078 36 S HN 0.063 nan 8.310 nan 0.000 0.603 37 N N 1.166 119.689 118.700 -0.294 0.000 2.725 37 N HA -0.219 4.521 4.740 0.000 0.000 0.249 37 N C -0.493 174.755 175.510 -0.437 0.000 1.103 37 N CA 0.984 53.727 53.050 -0.512 0.000 0.707 37 N CB -2.333 36.001 38.487 -0.255 0.000 1.043 37 N HN 0.670 nan 8.380 nan 0.000 0.553 38 F N -4.071 115.867 119.950 -0.021 0.000 2.926 38 F HA -0.239 4.288 4.527 0.000 0.000 0.288 38 F C 0.708 176.574 175.800 0.109 0.000 0.756 38 F CA 0.381 58.400 58.000 0.031 0.000 1.292 38 F CB -2.166 36.885 39.000 0.085 0.000 1.482 38 F HN 0.340 nan 8.300 nan 0.000 0.400 39 N N 1.353 120.164 118.700 0.185 0.000 2.437 39 N HA 0.221 4.961 4.740 0.000 0.000 0.243 39 N C 1.311 176.908 175.510 0.146 0.000 1.041 39 N CA 0.762 53.906 53.050 0.156 0.000 0.940 39 N CB 1.108 39.648 38.487 0.088 0.000 1.133 39 N HN 0.310 nan 8.380 nan 0.000 0.506 40 T N 0.954 115.621 114.554 0.187 0.000 2.849 40 T HA -0.183 4.167 4.350 0.000 0.000 0.270 40 T C 1.001 175.776 174.700 0.125 0.000 1.066 40 T CA 1.320 63.514 62.100 0.157 0.000 1.130 40 T CB -0.049 68.938 68.868 0.198 0.000 0.864 40 T HN 0.571 nan 8.240 nan 0.000 0.481 41 Q N 0.862 120.728 119.800 0.110 0.000 2.280 41 Q HA 0.512 4.852 4.340 0.000 0.000 0.201 41 Q C 0.740 176.789 176.000 0.081 0.000 0.890 41 Q CA -0.201 55.661 55.803 0.098 0.000 0.947 41 Q CB 0.231 29.016 28.738 0.079 0.000 1.081 41 Q HN 0.673 nan 8.270 nan 0.000 0.502 42 A N 1.950 124.813 122.820 0.072 0.000 2.545 42 A HA 0.211 4.531 4.320 0.000 0.000 0.253 42 A C 0.404 177.994 177.584 0.011 0.000 1.074 42 A CA 0.283 52.344 52.037 0.040 0.000 0.760 42 A CB -0.090 18.932 19.000 0.037 0.000 1.005 42 A HN 0.240 nan 8.150 nan 0.000 0.506 43 T N 0.722 115.255 114.554 -0.035 0.000 2.876 43 T HA 0.594 4.944 4.350 0.000 0.000 0.289 43 T C -0.655 173.967 174.700 -0.130 0.000 1.014 43 T CA -0.914 61.097 62.100 -0.149 0.000 0.986 43 T CB 1.495 70.262 68.868 -0.168 0.000 1.021 43 T HN 0.662 nan 8.240 nan 0.000 0.458 44 N N 1.447 120.039 118.700 -0.181 0.000 2.410 44 N HA 0.226 4.966 4.740 0.000 0.000 0.287 44 N C -0.816 174.617 175.510 -0.128 0.000 1.044 44 N CA -0.741 52.245 53.050 -0.108 0.000 0.881 44 N CB 1.202 39.656 38.487 -0.055 0.000 1.405 44 N HN 0.394 nan 8.380 nan 0.000 0.490 45 R N 2.421 122.869 120.500 -0.086 0.000 2.298 45 R HA 0.230 4.570 4.340 0.000 0.000 0.310 45 R C -0.493 175.782 176.300 -0.043 0.000 1.068 45 R CA -0.091 55.969 56.100 -0.067 0.000 0.957 45 R CB 0.111 30.386 30.300 -0.042 0.000 1.003 45 R HN 0.654 nan 8.270 nan 0.000 0.454 46 N N -0.614 118.063 118.700 -0.038 0.000 2.477 46 N HA 0.142 4.882 4.740 0.000 0.000 0.284 46 N C 1.016 176.514 175.510 -0.019 0.000 1.182 46 N CA -0.443 52.594 53.050 -0.022 0.000 0.949 46 N CB 1.265 39.743 38.487 -0.015 0.000 1.204 46 N HN 0.437 nan 8.380 nan 0.000 0.526 47 T N -3.037 111.510 114.554 -0.012 0.000 2.995 47 T HA -0.128 4.222 4.350 0.000 0.000 0.269 47 T C 0.944 175.633 174.700 -0.018 0.000 1.091 47 T CA 0.764 62.857 62.100 -0.012 0.000 1.128 47 T CB -0.260 68.605 68.868 -0.006 0.000 0.891 47 T HN 0.640 nan 8.240 nan 0.000 0.492 48 D N 1.219 121.605 120.400 -0.023 0.000 2.349 48 D HA 0.189 4.829 4.640 0.000 0.000 0.224 48 D C 1.650 177.921 176.300 -0.049 0.000 1.029 48 D CA 0.571 54.548 54.000 -0.038 0.000 0.879 48 D CB -0.765 40.005 40.800 -0.051 0.000 0.906 48 D HN 0.579 nan 8.370 nan 0.000 0.528 49 G N 0.144 108.921 108.800 -0.038 0.000 2.175 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 49 G C 0.481 175.359 174.900 -0.036 0.000 0.982 49 G CA 0.507 45.586 45.100 -0.036 0.000 0.641 49 G HN 0.792 nan 8.290 nan 0.000 0.527 50 S N -0.745 114.927 115.700 -0.045 0.000 2.671 50 S HA 0.824 5.294 4.470 0.000 0.000 0.272 50 S C -0.037 174.554 174.600 -0.015 0.000 1.174 50 S CA 0.591 58.774 58.200 -0.028 0.000 1.004 50 S CB 2.113 65.277 63.200 -0.061 0.000 1.077 50 S HN 0.835 nan 8.310 nan 0.000 0.553 51 T N 1.064 115.619 114.554 0.002 0.000 2.993 51 T HA 0.413 4.763 4.350 0.000 0.000 0.312 51 T C -1.982 172.593 174.700 -0.209 0.000 1.115 51 T CA -0.744 61.266 62.100 -0.151 0.000 1.027 51 T CB 1.470 70.191 68.868 -0.245 0.000 1.116 51 T HN 0.607 nan 8.240 nan 0.000 0.464 52 D N 1.862 122.110 120.400 -0.253 0.000 2.225 52 D HA 0.383 5.023 4.640 0.000 0.000 0.248 52 D C -0.806 175.278 176.300 -0.359 0.000 1.096 52 D CA 0.110 54.027 54.000 -0.139 0.000 0.863 52 D CB 0.767 41.557 40.800 -0.017 0.000 1.156 52 D HN 0.414 nan 8.370 nan 0.000 0.450 53 Y N 0.539 120.895 120.300 0.093 0.000 2.364 53 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 53 Y C 1.221 177.169 175.900 0.080 0.000 0.975 53 Y CA -0.372 57.775 58.100 0.078 0.000 1.089 53 Y CB 2.025 40.529 38.460 0.074 0.000 1.192 53 Y HN 0.647 nan 8.280 nan 0.000 0.454 54 G N 2.040 110.957 108.800 0.196 0.000 2.681 54 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 54 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 54 G C 0.623 175.583 174.900 0.100 0.000 1.353 54 G CA -0.188 44.998 45.100 0.144 0.000 0.872 54 G HN 0.702 nan 8.290 nan 0.000 0.557 55 I N 0.104 120.714 120.570 0.066 0.000 2.423 55 I HA -0.067 4.103 4.170 0.000 0.000 0.254 55 I C 2.078 178.198 176.117 0.006 0.000 1.151 55 I CA 1.542 62.860 61.300 0.030 0.000 1.421 55 I CB -0.192 37.789 38.000 -0.032 0.000 1.079 55 I HN 0.318 nan 8.210 nan 0.000 0.431 56 L N -0.166 121.083 121.223 0.043 0.000 2.959 56 L HA 0.165 4.505 4.340 0.000 0.000 0.259 56 L C 0.024 177.084 176.870 0.317 0.000 1.185 56 L CA -0.054 54.842 54.840 0.093 0.000 0.998 56 L CB 0.341 42.435 42.059 0.058 0.000 1.337 56 L HN 0.169 nan 8.230 nan 0.000 0.555 57 Q N 1.190 121.115 119.800 0.209 0.000 2.443 57 Q HA -0.176 4.164 4.340 0.000 0.000 0.337 57 Q C -0.227 175.915 176.000 0.237 0.000 1.401 57 Q CA 0.965 56.886 55.803 0.197 0.000 0.943 57 Q CB -1.575 27.263 28.738 0.167 0.000 1.177 57 Q HN 0.493 nan 8.270 nan 0.000 0.394 58 I N 1.552 122.272 120.570 0.251 0.000 2.441 58 I HA 0.075 4.245 4.170 0.000 0.000 0.287 58 I C 1.147 177.472 176.117 0.346 0.000 1.049 58 I CA -0.094 61.360 61.300 0.257 0.000 1.381 58 I CB 0.680 38.804 38.000 0.208 0.000 1.409 58 I HN 0.204 nan 8.210 nan 0.000 0.523 59 N N 4.203 123.153 118.700 0.418 0.000 2.430 59 N HA 0.102 4.842 4.740 0.000 0.000 0.292 59 N C 0.495 176.202 175.510 0.328 0.000 1.051 59 N CA -0.449 52.808 53.050 0.345 0.000 0.917 59 N CB 1.837 40.495 38.487 0.285 0.000 1.164 59 N HN 0.623 nan 8.380 nan 0.000 0.484 60 S N 2.676 118.514 115.700 0.230 0.000 2.603 60 S HA -0.042 4.428 4.470 0.000 0.000 0.220 60 S C 1.633 176.182 174.600 -0.085 0.000 0.967 60 S CA 0.001 58.278 58.200 0.129 0.000 0.920 60 S CB 0.010 63.326 63.200 0.194 0.000 0.773 60 S HN 0.688 nan 8.310 nan 0.000 0.529 61 R N 1.019 121.380 120.500 -0.231 0.000 2.073 61 R HA -0.023 4.317 4.340 0.000 0.000 0.234 61 R C 1.138 176.926 176.300 -0.855 0.000 1.134 61 R CA 2.082 57.803 56.100 -0.632 0.000 0.952 61 R CB -0.485 29.319 30.300 -0.827 0.000 0.850 61 R HN 0.656 nan 8.270 nan 0.000 0.433 62 W N -3.446 117.636 121.300 -0.364 0.000 2.904 62 W HA 0.275 4.935 4.660 0.000 0.000 0.265 62 W C 1.326 177.380 176.519 -0.774 0.000 1.138 62 W CA -0.730 56.168 57.345 -0.744 0.000 1.455 62 W CB -0.127 28.523 29.460 -1.350 0.000 0.924 62 W HN 0.010 nan 8.180 nan 0.000 0.619 63 W N -0.115 121.303 121.300 0.195 0.000 2.777 63 W HA 0.233 4.893 4.660 0.000 0.000 0.260 63 W C 0.838 177.401 176.519 0.073 0.000 1.194 63 W CA 0.225 57.654 57.345 0.141 0.000 1.447 63 W CB -0.115 29.427 29.460 0.137 0.000 1.009 63 W HN -0.314 nan 8.180 nan 0.000 0.613 64 c N -0.573 118.145 118.600 0.197 0.000 3.154 64 c HA 0.676 5.247 4.570 0.000 0.000 0.312 64 c C -0.664 173.429 174.090 0.004 0.000 1.349 64 c CA -1.253 55.129 56.329 0.088 0.000 1.518 64 c CB 1.011 43.553 42.510 0.053 0.000 1.934 64 c HN 0.172 nan 8.230 nan 0.000 0.462 65 N N 0.813 119.492 118.700 -0.036 0.000 2.444 65 N HA 0.430 5.170 4.740 0.000 0.000 0.262 65 N C 0.073 175.527 175.510 -0.094 0.000 0.974 65 N CA -0.128 52.891 53.050 -0.052 0.000 0.933 65 N CB 1.045 39.510 38.487 -0.037 0.000 1.137 65 N HN 0.848 nan 8.380 nan 0.000 0.498 66 D N 2.226 122.582 120.400 -0.074 0.000 2.398 66 D HA 0.173 4.813 4.640 0.000 0.000 0.210 66 D C 1.031 177.321 176.300 -0.018 0.000 1.094 66 D CA 0.172 54.133 54.000 -0.065 0.000 0.839 66 D CB -0.426 40.376 40.800 0.005 0.000 0.963 66 D HN 0.663 nan 8.370 nan 0.000 0.506 67 G N 2.036 110.824 108.800 -0.021 0.000 2.203 67 G HA2 -0.377 3.583 3.960 0.000 0.000 0.263 67 G HA3 -0.377 3.583 3.960 0.000 0.000 0.263 67 G C 0.734 175.631 174.900 -0.006 0.000 1.012 67 G CA 0.647 45.738 45.100 -0.015 0.000 0.749 67 G HN 0.672 nan 8.290 nan 0.000 0.512 68 R N -1.800 118.701 120.500 0.002 0.000 2.544 68 R HA 0.311 4.651 4.340 0.000 0.000 0.426 68 R C -0.276 176.022 176.300 -0.005 0.000 0.943 68 R CA 0.181 56.284 56.100 0.005 0.000 1.162 68 R CB -0.080 30.234 30.300 0.023 0.000 1.588 68 R HN 0.158 nan 8.270 nan 0.000 0.563 69 T N 2.962 117.504 114.554 -0.020 0.000 3.042 69 T HA 0.356 4.706 4.350 0.000 0.000 0.356 69 T C -2.580 172.075 174.700 -0.076 0.000 1.233 69 T CA -1.528 60.542 62.100 -0.049 0.000 1.038 69 T CB 1.536 70.369 68.868 -0.058 0.000 1.089 69 T HN -0.008 nan 8.240 nan 0.000 0.531 70 P HA 0.237 nan 4.420 nan 0.000 0.265 70 P C 1.162 178.399 177.300 -0.105 0.000 1.187 70 P CA 0.866 63.923 63.100 -0.072 0.000 0.766 70 P CB 0.315 31.981 31.700 -0.056 0.000 0.820 71 G N 1.278 110.019 108.800 -0.098 0.000 2.162 71 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 71 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 71 G C 0.388 175.188 174.900 -0.167 0.000 0.976 71 G CA 0.377 45.409 45.100 -0.114 0.000 0.655 71 G HN 0.822 nan 8.290 nan 0.000 0.533 72 S N -0.433 115.161 115.700 -0.177 0.000 2.669 72 S HA 0.870 5.340 4.470 0.000 0.000 0.270 72 S C 0.523 175.016 174.600 -0.178 0.000 1.225 72 S CA -0.670 57.380 58.200 -0.250 0.000 0.991 72 S CB 1.863 64.922 63.200 -0.235 0.000 0.987 72 S HN 0.505 nan 8.310 nan 0.000 0.552 73 R N 0.793 121.171 120.500 -0.203 0.000 2.797 73 R HA 0.539 4.879 4.340 0.000 0.000 0.251 73 R C -0.783 175.466 176.300 -0.084 0.000 1.107 73 R CA -0.951 55.084 56.100 -0.109 0.000 1.084 73 R CB -0.354 29.913 30.300 -0.056 0.000 1.205 73 R HN 0.803 nan 8.270 nan 0.000 0.515 74 N N 0.899 119.578 118.700 -0.035 0.000 2.726 74 N HA 0.171 4.911 4.740 0.000 0.000 0.253 74 N C -0.024 175.515 175.510 0.049 0.000 1.530 74 N CA -0.054 53.002 53.050 0.010 0.000 0.772 74 N CB 0.161 38.651 38.487 0.005 0.000 1.220 74 N HN 0.572 nan 8.380 nan 0.000 0.508 75 L N -0.443 120.815 121.223 0.058 0.000 2.291 75 L HA 0.022 4.362 4.340 0.000 0.000 0.214 75 L C 1.386 178.399 176.870 0.238 0.000 1.120 75 L CA 0.705 55.613 54.840 0.113 0.000 0.799 75 L CB -0.062 42.000 42.059 0.006 0.000 0.925 75 L HN 0.466 nan 8.230 nan 0.000 0.446 76 c N -0.086 118.689 118.600 0.292 0.000 2.618 76 c HA 0.096 4.666 4.570 0.000 0.000 0.264 76 c C 0.972 175.134 174.090 0.120 0.000 1.334 76 c CA -0.372 56.090 56.329 0.221 0.000 1.731 76 c CB -1.768 40.882 42.510 0.234 0.000 1.852 76 c HN 0.641 nan 8.230 nan 0.000 0.566 77 N N 0.146 118.903 118.700 0.095 0.000 2.696 77 N HA -0.208 4.532 4.740 0.000 0.000 0.256 77 N C -0.905 174.629 175.510 0.040 0.000 1.031 77 N CA 0.363 53.445 53.050 0.054 0.000 0.730 77 N CB -0.801 37.713 38.487 0.046 0.000 0.894 77 N HN 0.542 nan 8.380 nan 0.000 0.544 78 I N -0.493 120.099 120.570 0.037 0.000 2.752 78 I HA 0.474 4.644 4.170 0.000 0.000 0.295 78 I C -2.504 173.607 176.117 -0.011 0.000 1.219 78 I CA -2.252 59.058 61.300 0.017 0.000 1.030 78 I CB 1.987 40.005 38.000 0.029 0.000 1.259 78 I HN -0.197 nan 8.210 nan 0.000 0.423 79 P HA 0.199 nan 4.420 nan 0.000 0.275 79 P C 0.501 177.722 177.300 -0.133 0.000 1.228 79 P CA -0.194 62.862 63.100 -0.073 0.000 0.786 79 P CB 0.684 32.348 31.700 -0.060 0.000 0.927 80 c N 1.059 119.507 118.600 -0.253 0.000 2.411 80 c HA -0.129 4.441 4.570 0.000 0.000 0.279 80 c C 2.745 176.561 174.090 -0.456 0.000 1.288 80 c CA 1.859 57.869 56.329 -0.531 0.000 1.764 80 c CB -1.797 40.003 42.510 -1.184 0.000 1.974 80 c HN 0.697 nan 8.230 nan 0.000 0.498 81 S N 1.560 117.101 115.700 -0.265 0.000 2.428 81 S HA 0.021 4.491 4.470 0.000 0.000 0.230 81 S C 1.928 176.501 174.600 -0.045 0.000 1.014 81 S CA 1.058 59.193 58.200 -0.107 0.000 0.957 81 S CB -0.471 62.695 63.200 -0.057 0.000 0.784 81 S HN 0.608 nan 8.310 nan 0.000 0.499 82 A N 1.841 124.630 122.820 -0.052 0.000 2.076 82 A HA 0.133 4.453 4.320 0.000 0.000 0.220 82 A C 2.079 179.661 177.584 -0.004 0.000 1.160 82 A CA 1.115 53.140 52.037 -0.020 0.000 0.653 82 A CB -0.784 18.204 19.000 -0.020 0.000 0.801 82 A HN 0.591 nan 8.150 nan 0.000 0.455 83 L N -0.958 120.261 121.223 -0.008 0.000 2.599 83 L HA 0.093 4.433 4.340 0.000 0.000 0.230 83 L C 1.322 178.241 176.870 0.083 0.000 1.141 83 L CA 0.185 55.049 54.840 0.040 0.000 0.877 83 L CB -0.091 42.013 42.059 0.076 0.000 1.009 83 L HN 0.368 nan 8.230 nan 0.000 0.447 84 L N -1.877 119.394 121.223 0.079 0.000 2.693 84 L HA 0.165 4.505 4.340 0.000 0.000 0.235 84 L C 1.240 178.159 176.870 0.083 0.000 1.127 84 L CA -0.151 54.752 54.840 0.105 0.000 0.914 84 L CB 0.312 42.447 42.059 0.127 0.000 1.193 84 L HN 0.044 nan 8.230 nan 0.000 0.502 85 S N 0.093 115.830 115.700 0.063 0.000 2.579 85 S HA 0.019 4.489 4.470 0.000 0.000 0.275 85 S C 1.493 176.150 174.600 0.095 0.000 1.345 85 S CA 0.123 58.360 58.200 0.061 0.000 1.031 85 S CB 1.091 64.316 63.200 0.042 0.000 0.892 85 S HN 0.383 nan 8.310 nan 0.000 0.529 86 S N 1.743 117.497 115.700 0.091 0.000 2.489 86 S HA -0.005 4.465 4.470 0.000 0.000 0.228 86 S C 0.381 175.092 174.600 0.185 0.000 0.995 86 S CA 0.184 58.461 58.200 0.129 0.000 0.934 86 S CB -0.270 62.946 63.200 0.026 0.000 0.771 86 S HN 0.773 nan 8.310 nan 0.000 0.522 87 D N 1.093 121.562 120.400 0.115 0.000 2.339 87 D HA 0.278 4.918 4.640 0.000 0.000 0.241 87 D C 0.529 176.854 176.300 0.042 0.000 1.183 87 D CA -0.506 53.556 54.000 0.104 0.000 0.859 87 D CB 0.524 41.368 40.800 0.072 0.000 1.067 87 D HN 0.120 nan 8.370 nan 0.000 0.484 88 I N 2.938 123.498 120.570 -0.016 0.000 3.083 88 I HA -0.201 3.969 4.170 0.000 0.000 0.273 88 I C 2.019 177.937 176.117 -0.332 0.000 1.297 88 I CA 0.710 61.885 61.300 -0.207 0.000 1.452 88 I CB 0.114 37.899 38.000 -0.358 0.000 1.078 88 I HN 0.429 nan 8.210 nan 0.000 0.484 89 T N 0.541 114.944 114.554 -0.252 0.000 2.653 89 T HA -0.313 4.037 4.350 0.000 0.000 0.268 89 T C 2.055 176.668 174.700 -0.145 0.000 1.035 89 T CA 1.717 63.703 62.100 -0.190 0.000 1.154 89 T CB -0.443 68.471 68.868 0.076 0.000 0.862 89 T HN 0.533 nan 8.240 nan 0.000 0.441 90 A N 0.935 123.704 122.820 -0.084 0.000 1.898 90 A HA -0.067 4.253 4.320 0.000 0.000 0.216 90 A C 2.656 180.198 177.584 -0.071 0.000 1.181 90 A CA 1.928 53.932 52.037 -0.055 0.000 0.620 90 A CB -0.895 18.092 19.000 -0.022 0.000 0.819 90 A HN 0.426 nan 8.150 nan 0.000 0.442 91 S N -0.550 115.096 115.700 -0.090 0.000 2.368 91 S HA -0.120 4.350 4.470 0.000 0.000 0.225 91 S C 1.937 176.445 174.600 -0.154 0.000 1.030 91 S CA 1.430 59.579 58.200 -0.084 0.000 0.999 91 S CB -0.397 62.752 63.200 -0.086 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.852 122.609 119.914 -0.262 0.000 2.295 92 V HA -0.176 3.944 4.120 0.000 0.000 0.246 92 V C 2.151 178.073 176.094 -0.287 0.000 1.049 92 V CA 1.609 63.700 62.300 -0.347 0.000 1.024 92 V CB -0.816 30.709 31.823 -0.497 0.000 0.648 92 V HN 0.417 nan 8.190 nan 0.000 0.447 93 N N -0.537 118.045 118.700 -0.197 0.000 2.120 93 N HA -0.181 4.559 4.740 0.000 0.000 0.188 93 N C 1.840 177.282 175.510 -0.114 0.000 1.024 93 N CA 1.816 54.781 53.050 -0.142 0.000 0.852 93 N CB -0.850 37.594 38.487 -0.071 0.000 1.003 93 N HN 0.536 nan 8.380 nan 0.000 0.424 94 c N 0.774 119.324 118.600 -0.083 0.000 2.457 94 c HA 0.188 4.758 4.570 0.000 0.000 0.278 94 c C 2.755 176.768 174.090 -0.128 0.000 1.309 94 c CA 0.760 57.050 56.329 -0.064 0.000 1.735 94 c CB -1.219 41.289 42.510 -0.004 0.000 1.992 94 c HN 0.469 nan 8.230 nan 0.000 0.493 95 A N 0.513 123.292 122.820 -0.067 0.000 1.908 95 A HA -0.223 4.097 4.320 0.000 0.000 0.218 95 A C 2.161 179.774 177.584 0.049 0.000 1.181 95 A CA 1.967 54.057 52.037 0.088 0.000 0.627 95 A CB -0.586 18.466 19.000 0.087 0.000 0.818 95 A HN 0.748 nan 8.150 nan 0.000 0.445 96 K N -0.529 119.771 120.400 -0.166 0.000 2.063 96 K HA -0.207 4.113 4.320 0.000 0.000 0.208 96 K C 2.174 178.806 176.600 0.053 0.000 1.048 96 K CA 1.817 57.979 56.287 -0.208 0.000 0.928 96 K CB -0.132 32.052 32.500 -0.527 0.000 0.713 96 K HN 0.438 nan 8.250 nan 0.000 0.442 97 K N 1.451 121.834 120.400 -0.028 0.000 2.148 97 K HA -0.053 4.267 4.320 0.000 0.000 0.204 97 K C 1.721 178.242 176.600 -0.133 0.000 1.050 97 K CA 1.014 57.296 56.287 -0.008 0.000 0.942 97 K CB -0.024 32.493 32.500 0.028 0.000 0.724 97 K HN 0.071 nan 8.250 nan 0.000 0.446 98 I N -0.132 120.204 120.570 -0.391 0.000 2.315 98 I HA -0.216 3.954 4.170 0.000 0.000 0.248 98 I C 1.948 177.941 176.117 -0.207 0.000 1.117 98 I CA 0.627 61.556 61.300 -0.619 0.000 1.404 98 I CB -0.124 37.308 38.000 -0.946 0.000 1.071 98 I HN -0.040 nan 8.210 nan 0.000 0.419 99 V N 0.778 120.706 119.914 0.024 0.000 2.307 99 V HA -0.257 3.863 4.120 0.000 0.000 0.245 99 V C 2.968 179.139 176.094 0.128 0.000 1.045 99 V CA 2.228 64.614 62.300 0.143 0.000 1.024 99 V CB -1.131 30.930 31.823 0.397 0.000 0.651 99 V HN 0.578 nan 8.190 nan 0.000 0.449 100 S N 0.392 116.187 115.700 0.157 0.000 2.365 100 S HA -0.333 4.137 4.470 0.000 0.000 0.221 100 S C 1.722 176.368 174.600 0.076 0.000 1.037 100 S CA 2.347 60.614 58.200 0.110 0.000 1.060 100 S CB -0.698 nan 63.200 nan 0.000 0.974 100 S HN 0.557 nan 8.310 nan 0.000 0.427 101 D N 1.008 121.458 120.400 0.084 0.000 2.144 101 D HA 0.156 4.796 4.640 0.000 0.000 0.199 101 D C 1.406 177.740 176.300 0.057 0.000 0.984 101 D CA 0.993 55.054 54.000 0.102 0.000 0.834 101 D CB -0.660 40.285 40.800 0.242 0.000 0.955 101 D HN 0.524 nan 8.370 nan 0.000 0.465 105 M N 1.763 121.105 119.600 -0.430 0.000 2.659 105 M HA 0.112 4.592 4.480 0.000 0.000 0.243 105 M C 1.815 177.988 176.300 -0.211 0.000 1.111 105 M CA 0.338 55.228 55.300 -0.684 0.000 1.070 105 M CB -0.283 31.060 32.600 -2.095 0.000 1.525 105 M HN 0.209 nan 8.290 nan 0.000 0.517 106 N N 1.802 120.531 118.700 0.049 0.000 2.192 106 N HA -0.140 4.600 4.740 0.000 0.000 0.188 106 N C 1.724 177.279 175.510 0.074 0.000 1.013 106 N CA 1.562 54.732 53.050 0.199 0.000 0.863 106 N CB -0.230 38.345 38.487 0.147 0.000 0.990 106 N HN 0.392 nan 8.380 nan 0.000 0.430 107 A N 0.330 123.073 122.820 -0.129 0.000 1.948 107 A HA -0.154 4.166 4.320 0.000 0.000 0.220 107 A C 0.591 177.975 177.584 -0.334 0.000 1.177 107 A CA 0.775 52.613 52.037 -0.331 0.000 0.636 107 A CB -0.535 18.062 19.000 -0.672 0.000 0.815 107 A HN 0.340 nan 8.150 nan 0.000 0.449 108 W N 0.559 121.843 121.300 -0.026 0.000 2.507 108 W HA 0.349 5.009 4.660 -0.000 0.000 0.334 108 W C 0.748 177.355 176.519 0.146 0.000 1.165 108 W CA -0.701 56.668 57.345 0.041 0.000 1.460 108 W CB 0.354 29.796 29.460 -0.030 0.000 1.404 108 W HN 0.044 nan 8.180 nan 0.000 0.435 109 V N 3.781 123.832 119.914 0.228 0.000 2.343 109 V HA -0.321 3.799 4.120 0.000 0.000 0.247 109 V C 2.360 178.526 176.094 0.119 0.000 1.051 109 V CA 2.555 64.942 62.300 0.145 0.000 1.036 109 V CB -0.997 30.870 31.823 0.074 0.000 0.654 109 V HN 0.655 nan 8.190 nan 0.000 0.451 110 A N -0.777 122.122 122.820 0.132 0.000 1.908 110 A HA -0.302 4.018 4.320 0.000 0.000 0.218 110 A C 1.969 179.569 177.584 0.027 0.000 1.181 110 A CA 2.061 54.112 52.037 0.023 0.000 0.627 110 A CB -0.998 18.034 19.000 0.054 0.000 0.818 110 A HN 0.760 nan 8.150 nan 0.000 0.445 111 W N 0.528 121.841 121.300 0.022 0.000 2.338 111 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 111 W C 2.384 178.889 176.519 -0.023 0.000 1.212 111 W CA 2.176 59.514 57.345 -0.011 0.000 1.264 111 W CB -0.184 29.247 29.460 -0.049 0.000 1.142 111 W HN 0.290 nan 8.180 nan 0.000 0.512 112 R N 0.180 120.646 120.500 -0.056 0.000 2.081 112 R HA -0.171 4.169 4.340 0.000 0.000 0.235 112 R C 1.876 177.980 176.300 -0.326 0.000 1.131 112 R CA 1.865 57.768 56.100 -0.328 0.000 0.960 112 R CB -0.521 29.796 30.300 0.028 0.000 0.856 112 R HN 0.178 nan 8.270 nan 0.000 0.436 113 N N -0.066 118.510 118.700 -0.207 0.000 2.409 113 N HA -0.061 4.679 4.740 0.000 0.000 0.179 113 N C 1.075 176.438 175.510 -0.245 0.000 1.032 113 N CA 0.874 53.806 53.050 -0.198 0.000 0.898 113 N CB 0.223 38.621 38.487 -0.149 0.000 0.971 113 N HN 0.255 nan 8.380 nan 0.000 0.441 114 R N -1.350 118.963 120.500 -0.312 0.000 2.507 114 R HA 0.301 4.641 4.340 0.000 0.000 0.230 114 R C 1.157 177.370 176.300 -0.146 0.000 0.897 114 R CA 0.169 56.094 56.100 -0.292 0.000 1.006 114 R CB 0.305 30.214 30.300 -0.652 0.000 1.341 114 R HN 0.187 nan 8.270 nan 0.000 0.604 115 c N 0.811 119.234 118.600 -0.295 0.000 2.341 115 c HA 0.219 4.789 4.570 0.000 0.000 0.372 115 c C 1.190 175.008 174.090 -0.454 0.000 1.430 115 c CA -0.469 55.710 56.329 -0.250 0.000 2.316 115 c CB 0.095 42.469 42.510 -0.225 0.000 2.416 115 c HN 0.258 nan 8.230 nan 0.000 0.583 116 K N 1.275 121.041 120.400 -1.056 0.000 2.504 116 K HA 0.280 4.600 4.320 0.000 0.000 0.278 116 K C 1.147 177.540 176.600 -0.345 0.000 1.025 116 K CA 1.337 57.102 56.287 -0.871 0.000 1.093 116 K CB -0.271 31.476 32.500 -1.255 0.000 0.873 116 K HN 0.719 nan 8.250 nan 0.000 0.483 117 G N 2.367 111.073 108.800 -0.157 0.000 2.241 117 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 117 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 117 G C 0.290 175.170 174.900 -0.033 0.000 0.998 117 G CA 0.504 45.558 45.100 -0.077 0.000 0.621 117 G HN 0.888 nan 8.290 nan 0.000 0.519 118 T N -1.738 112.801 114.554 -0.025 0.000 2.814 118 T HA 0.512 4.862 4.350 0.000 0.000 0.284 118 T C 0.123 174.869 174.700 0.077 0.000 0.998 118 T CA 0.397 62.516 62.100 0.031 0.000 0.935 118 T CB 1.497 70.404 68.868 0.065 0.000 1.167 118 T HN 0.016 nan 8.240 nan 0.000 0.545 119 D N 1.070 121.522 120.400 0.086 0.000 2.600 119 D HA 0.085 4.725 4.640 0.000 0.000 0.226 119 D C 1.618 178.019 176.300 0.169 0.000 1.119 119 D CA -0.290 53.767 54.000 0.095 0.000 1.051 119 D CB -0.553 40.278 40.800 0.052 0.000 1.106 119 D HN 0.519 nan 8.370 nan 0.000 0.491 120 V N 1.435 121.485 119.914 0.227 0.000 2.913 120 V HA -0.229 3.891 4.120 0.000 0.000 0.260 120 V C 2.064 178.373 176.094 0.359 0.000 1.098 120 V CA 1.574 64.102 62.300 0.379 0.000 1.121 120 V CB -0.736 31.276 31.823 0.315 0.000 0.714 120 V HN 0.537 nan 8.190 nan 0.000 0.487 121 Q N 1.820 121.750 119.800 0.217 0.000 2.226 121 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 121 Q C 2.101 178.181 176.000 0.134 0.000 0.975 121 Q CA 2.163 58.066 55.803 0.167 0.000 0.866 121 Q CB -0.629 28.174 28.738 0.109 0.000 0.915 121 Q HN 0.660 nan 8.270 nan 0.000 0.440 122 A N 0.643 123.512 122.820 0.082 0.000 2.076 122 A HA -0.155 4.165 4.320 0.000 0.000 0.220 122 A C 1.366 178.872 177.584 -0.130 0.000 1.160 122 A CA 1.138 53.137 52.037 -0.063 0.000 0.653 122 A CB -1.103 17.798 19.000 -0.165 0.000 0.801 122 A HN 0.664 nan 8.150 nan 0.000 0.455 123 W N -0.083 121.258 121.300 0.068 0.000 2.519 123 W HA 0.091 4.751 4.660 0.000 0.000 0.266 123 W C 1.677 178.224 176.519 0.047 0.000 1.253 123 W CA 0.880 58.267 57.345 0.070 0.000 1.274 123 W CB -0.114 29.402 29.460 0.093 0.000 1.114 123 W HN 0.504 nan 8.180 nan 0.000 0.596 124 I N -0.620 120.084 120.570 0.223 0.000 4.025 124 I HA 0.321 4.491 4.170 0.000 0.000 0.336 124 I C 1.116 177.278 176.117 0.074 0.000 1.390 124 I CA -0.641 60.739 61.300 0.134 0.000 1.099 124 I CB -0.522 37.552 38.000 0.124 0.000 1.049 124 I HN -0.244 nan 8.210 nan 0.000 0.394 125 R N 1.742 122.273 120.500 0.051 0.000 2.679 125 R HA 0.335 4.675 4.340 0.000 0.000 0.268 125 R C 0.938 177.246 176.300 0.013 0.000 1.044 125 R CA 0.672 56.785 56.100 0.021 0.000 1.105 125 R CB 0.186 30.483 30.300 -0.004 0.000 0.989 125 R HN 0.371 nan 8.270 nan 0.000 0.447 126 G N 1.580 110.386 108.800 0.010 0.000 2.203 126 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 126 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 126 G C 0.075 174.982 174.900 0.011 0.000 1.012 126 G CA 0.291 45.395 45.100 0.007 0.000 0.749 126 G HN 0.688 nan 8.290 nan 0.000 0.512 127 C N 0.000 119.310 119.300 0.017 0.000 2.653 127 C HA 0.000 4.460 4.460 0.000 0.000 0.325 127 C CA 0.000 59.028 59.018 0.016 0.000 1.963 127 C CB 0.000 27.753 27.740 0.022 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568