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 1vsp_1_O DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 R N 2.066 122.562 120.500 -0.007 0.000 3.066 3 R HA 0.583 4.923 4.340 0.000 0.000 0.201 3 R C -1.556 174.738 176.300 -0.009 0.000 1.606 3 R CA -0.173 55.922 56.100 -0.008 0.000 1.062 3 R CB 0.546 30.841 30.300 -0.007 0.000 1.545 3 R HN 0.513 nan 8.270 nan 0.000 0.543 4 A N 3.115 125.929 122.820 -0.010 0.000 2.273 4 A HA 0.612 4.932 4.320 0.000 0.000 0.315 4 A C -0.827 176.749 177.584 -0.014 0.000 1.256 4 A CA -0.602 51.427 52.037 -0.012 0.000 0.851 4 A CB 0.718 19.711 19.000 -0.012 0.000 1.172 4 A HN 0.459 nan 8.150 nan 0.000 0.508 5 K N 1.670 122.060 120.400 -0.016 0.000 2.535 5 K HA 0.673 4.993 4.320 0.000 0.000 0.250 5 K C 0.401 176.986 176.600 -0.025 0.000 0.948 5 K CA -0.190 56.086 56.287 -0.019 0.000 0.796 5 K CB 0.360 32.850 32.500 -0.017 0.000 1.216 5 K HN 0.410 nan 8.250 nan 0.000 0.432 6 T N 1.070 115.606 114.554 -0.031 0.000 1.817 6 T HA -0.218 4.132 4.350 0.000 0.000 0.080 6 T C 1.274 175.951 174.700 -0.038 0.000 1.893 6 T CA 2.626 64.701 62.100 -0.041 0.000 0.783 6 T CB -1.344 67.494 68.868 -0.050 0.000 0.808 6 T HN 1.437 nan 8.240 nan 0.000 0.378 7 G N -1.365 107.410 108.800 -0.041 0.000 2.472 7 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 7 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 7 G C 0.799 175.675 174.900 -0.040 0.000 2.125 7 G CA 0.680 45.759 45.100 -0.035 0.000 1.637 7 G HN 1.261 nan 8.290 nan 0.000 0.548 8 V N 0.787 120.675 119.914 -0.043 0.000 3.294 8 V HA 0.181 4.301 4.120 0.000 0.000 0.255 8 V C 2.482 178.542 176.094 -0.057 0.000 1.528 8 V CA 1.124 63.398 62.300 -0.044 0.000 1.086 8 V CB 0.857 32.661 31.823 -0.031 0.000 0.906 8 V HN 0.505 nan 8.190 nan 0.000 0.433 9 V N 0.982 120.861 119.914 -0.059 0.000 2.363 9 V HA -0.365 3.755 4.120 0.000 0.000 0.254 9 V C 2.503 178.532 176.094 -0.108 0.000 1.074 9 V CA 2.852 65.111 62.300 -0.068 0.000 1.069 9 V CB -0.866 30.921 31.823 -0.061 0.000 0.659 9 V HN 0.502 nan 8.190 nan 0.000 0.455 10 R N -0.343 120.068 120.500 -0.148 0.000 2.120 10 R HA -0.160 4.180 4.340 0.000 0.000 0.234 10 R C 2.576 178.730 176.300 -0.243 0.000 1.123 10 R CA 1.538 57.477 56.100 -0.268 0.000 0.975 10 R CB -0.136 29.997 30.300 -0.279 0.000 0.866 10 R HN 0.486 nan 8.270 nan 0.000 0.446 11 R N -0.423 120.006 120.500 -0.119 0.000 2.092 11 R HA -0.036 4.304 4.340 0.000 0.000 0.231 11 R C 2.368 178.662 176.300 -0.010 0.000 1.119 11 R CA 0.999 57.073 56.100 -0.045 0.000 0.970 11 R CB -0.107 30.175 30.300 -0.030 0.000 0.864 11 R HN 0.113 nan 8.270 nan 0.000 0.440 12 R N 1.253 121.736 120.500 -0.028 0.000 2.080 12 R HA -0.111 4.229 4.340 0.000 0.000 0.236 12 R C 1.576 177.887 176.300 0.020 0.000 1.137 12 R CA 1.439 57.536 56.100 -0.004 0.000 0.943 12 R CB -0.338 29.953 30.300 -0.014 0.000 0.846 12 R HN 0.259 nan 8.270 nan 0.000 0.431 13 K N 0.153 120.546 120.400 -0.010 0.000 2.522 13 K HA -0.005 4.315 4.320 0.000 0.000 0.194 13 K C 0.466 177.198 176.600 0.220 0.000 1.026 13 K CA 0.442 56.752 56.287 0.038 0.000 1.119 13 K CB 0.155 32.634 32.500 -0.035 0.000 0.856 13 K HN 0.237 nan 8.250 nan 0.000 0.513 14 H N -1.005 118.076 119.070 0.018 0.000 3.771 14 H HA 0.124 4.680 4.556 0.000 0.000 0.260 14 H C 1.327 176.678 175.328 0.039 0.000 1.158 14 H CA -0.047 56.026 56.048 0.042 0.000 1.170 14 H CB 0.674 30.422 29.762 -0.024 0.000 1.539 14 H HN 0.010 nan 8.280 nan 0.000 0.634 15 K N 1.406 121.885 120.400 0.131 0.000 2.067 15 K HA -0.002 4.318 4.320 0.000 0.000 0.203 15 K C 1.675 178.304 176.600 0.049 0.000 1.048 15 K CA 0.860 57.188 56.287 0.069 0.000 0.954 15 K CB 0.393 32.918 32.500 0.041 0.000 0.737 15 K HN -0.019 nan 8.250 nan 0.000 0.444 16 K N 0.506 120.940 120.400 0.056 0.000 2.059 16 K HA -0.206 4.114 4.320 0.000 0.000 0.212 16 K C 1.967 178.586 176.600 0.031 0.000 1.050 16 K CA 1.931 58.244 56.287 0.044 0.000 0.927 16 K CB -0.353 32.182 32.500 0.058 0.000 0.714 16 K HN 0.069 nan 8.250 nan 0.000 0.447 17 I N 1.367 121.966 120.570 0.049 0.000 2.143 17 I HA -0.347 3.823 4.170 0.000 0.000 0.245 17 I C 2.120 178.213 176.117 -0.040 0.000 1.068 17 I CA 1.576 62.882 61.300 0.010 0.000 1.326 17 I CB -0.463 37.547 38.000 0.018 0.000 1.028 17 I HN 0.130 nan 8.210 nan 0.000 0.412 18 L N -0.402 120.807 121.223 -0.023 0.000 1.932 18 L HA -0.253 4.087 4.340 0.000 0.000 0.217 18 L C 2.659 179.474 176.870 -0.092 0.000 1.077 18 L CA 1.458 56.264 54.840 -0.057 0.000 0.765 18 L CB -0.886 41.160 42.059 -0.022 0.000 0.888 18 L HN 0.121 nan 8.230 nan 0.000 0.433 19 K N 0.247 120.614 120.400 -0.054 0.000 1.987 19 K HA -0.163 4.157 4.320 0.000 0.000 0.216 19 K C 1.964 178.519 176.600 -0.074 0.000 1.051 19 K CA 1.313 57.568 56.287 -0.054 0.000 0.942 19 K CB -1.121 31.366 32.500 -0.021 0.000 0.722 19 K HN 0.176 nan 8.250 nan 0.000 0.444 20 L N 0.465 121.663 121.223 -0.043 0.000 2.456 20 L HA -0.185 4.155 4.340 0.000 0.000 0.225 20 L C 1.970 178.800 176.870 -0.067 0.000 1.142 20 L CA 1.577 56.406 54.840 -0.019 0.000 0.796 20 L CB -1.425 40.649 42.059 0.024 0.000 0.920 20 L HN 0.223 nan 8.230 nan 0.000 0.446 21 A N -0.733 121.946 122.820 -0.234 0.000 2.213 21 A HA 0.029 4.349 4.320 0.000 0.000 0.220 21 A C 1.251 178.392 177.584 -0.739 0.000 2.232 21 A CA -0.038 51.560 52.037 -0.731 0.000 1.017 21 A CB -0.296 18.252 19.000 -0.754 0.000 1.372 21 A HN 0.156 nan 8.150 nan 0.000 0.614 22 K N 0.377 120.481 120.400 -0.493 0.000 4.478 22 K HA -0.185 4.135 4.320 0.000 0.000 0.268 22 K C 0.565 177.035 176.600 -0.217 0.000 0.711 22 K CA 0.696 56.812 56.287 -0.285 0.000 0.607 22 K CB -1.427 30.981 32.500 -0.153 0.000 2.082 22 K HN 0.913 nan 8.250 nan 0.000 0.394 23 G N 0.037 108.691 108.800 -0.243 0.000 4.449 23 G HA2 -0.003 3.957 3.960 0.000 0.000 0.195 23 G HA3 -0.003 3.957 3.960 0.000 0.000 0.195 23 G C 0.049 175.039 174.900 0.150 0.000 0.806 23 G CA -0.401 44.679 45.100 -0.033 0.000 0.774 23 G HN 0.377 nan 8.290 nan 0.000 0.508 24 Y N -0.763 119.569 120.300 0.053 0.000 2.986 24 Y HA 0.314 4.864 4.550 0.000 0.000 0.509 24 Y C 2.063 178.069 175.900 0.178 0.000 1.480 24 Y CA -0.765 57.380 58.100 0.075 0.000 2.137 24 Y CB 0.156 38.655 38.460 0.066 0.000 1.765 24 Y HN 0.168 nan 8.280 nan 0.000 0.675 25 W N 0.023 121.423 121.300 0.167 0.000 1.385 25 W HA 0.008 4.668 4.660 0.000 0.000 0.514 25 W C 1.598 178.140 176.519 0.038 0.000 1.444 25 W CA 0.572 57.955 57.345 0.063 0.000 1.657 25 W CB -0.510 28.972 29.460 0.036 0.000 2.271 25 W HN 0.470 nan 8.180 nan 0.000 0.800 26 G N -0.864 107.924 108.800 -0.021 0.000 2.881 26 G HA2 -0.067 3.893 3.960 0.000 0.000 0.198 26 G HA3 -0.067 3.893 3.960 0.000 0.000 0.198 26 G C 0.871 175.635 174.900 -0.226 0.000 1.081 26 G CA 0.038 44.971 45.100 -0.278 0.000 0.787 26 G HN 0.330 nan 8.290 nan 0.000 0.622 27 L N 1.159 122.193 121.223 -0.315 0.000 2.095 27 L HA 0.241 4.581 4.340 0.000 0.000 0.204 27 L C 2.403 179.236 176.870 -0.061 0.000 1.080 27 L CA 1.038 55.770 54.840 -0.181 0.000 0.759 27 L CB -0.693 41.248 42.059 -0.195 0.000 0.914 27 L HN 0.151 nan 8.230 nan 0.000 0.439 28 R N -0.286 120.243 120.500 0.048 0.000 2.369 28 R HA -0.028 4.312 4.340 0.000 0.000 0.200 28 R C 1.089 177.459 176.300 0.117 0.000 1.046 28 R CA 0.835 57.008 56.100 0.121 0.000 1.057 28 R CB -0.171 30.273 30.300 0.240 0.000 0.888 28 R HN 0.483 nan 8.270 nan 0.000 0.474 29 S N -1.493 114.217 115.700 0.017 0.000 2.960 29 S HA 0.268 4.738 4.470 0.000 0.000 0.256 29 S C 0.732 175.285 174.600 -0.078 0.000 1.017 29 S CA -0.670 57.485 58.200 -0.074 0.000 1.144 29 S CB 0.613 63.767 63.200 -0.077 0.000 1.109 29 S HN -0.019 nan 8.310 nan 0.000 0.638 30 K N 0.955 121.313 120.400 -0.070 0.000 2.554 30 K HA 0.350 4.670 4.320 0.000 0.000 0.211 30 K C -0.341 176.232 176.600 -0.045 0.000 1.226 30 K CA 0.058 56.310 56.287 -0.059 0.000 1.025 30 K CB 1.365 33.822 32.500 -0.071 0.000 1.021 30 K HN 0.279 nan 8.250 nan 0.000 0.600 31 S N 1.027 116.681 115.700 -0.077 0.000 2.756 31 S HA 0.229 4.699 4.470 0.000 0.000 0.303 31 S C 0.954 175.427 174.600 -0.212 0.000 1.135 31 S CA -0.736 57.398 58.200 -0.109 0.000 1.066 31 S CB 0.105 63.199 63.200 -0.178 0.000 1.008 31 S HN 0.246 nan 8.310 nan 0.000 0.482 32 F N 6.159 126.035 119.950 -0.123 0.000 2.101 32 F HA -0.334 4.193 4.527 0.000 0.000 0.298 32 F C 1.938 177.579 175.800 -0.264 0.000 1.076 32 F CA 2.150 60.013 58.000 -0.228 0.000 1.248 32 F CB -0.740 38.066 39.000 -0.324 0.000 0.999 32 F HN 0.678 nan 8.300 nan 0.000 0.488 33 R N 0.620 120.233 120.500 -1.479 0.000 2.057 33 R HA -0.040 4.300 4.340 0.000 0.000 0.229 33 R C 2.054 178.080 176.300 -0.456 0.000 1.136 33 R CA 1.124 56.657 56.100 -0.946 0.000 0.952 33 R CB -0.794 28.895 30.300 -1.020 0.000 0.848 33 R HN 0.156 nan 8.270 nan 0.000 0.430 34 K N 1.190 121.364 120.400 -0.377 0.000 2.044 34 K HA -0.096 4.224 4.320 0.000 0.000 0.210 34 K C 2.310 178.814 176.600 -0.160 0.000 1.049 34 K CA 1.811 57.977 56.287 -0.200 0.000 0.927 34 K CB -0.625 31.792 32.500 -0.138 0.000 0.713 34 K HN 0.369 nan 8.250 nan 0.000 0.443 35 A N 1.601 124.325 122.820 -0.160 0.000 1.883 35 A HA -0.225 4.095 4.320 0.000 0.000 0.217 35 A C 2.315 179.752 177.584 -0.245 0.000 1.186 35 A CA 1.923 53.899 52.037 -0.101 0.000 0.624 35 A CB -0.599 18.331 19.000 -0.117 0.000 0.822 35 A HN 0.356 nan 8.150 nan 0.000 0.444 36 R N -0.027 120.263 120.500 -0.350 0.000 2.136 36 R HA -0.250 4.090 4.340 0.000 0.000 0.242 36 R C 2.072 177.510 176.300 -1.438 0.000 1.131 36 R CA 2.330 58.078 56.100 -0.587 0.000 0.937 36 R CB -0.411 29.722 30.300 -0.277 0.000 0.863 36 R HN 0.707 nan 8.270 nan 0.000 0.435 37 E N -0.991 118.732 120.200 -0.796 0.000 2.106 37 E HA -0.117 4.233 4.350 0.000 0.000 0.192 37 E C 1.854 178.246 176.600 -0.346 0.000 0.984 37 E CA 1.715 57.806 56.400 -0.516 0.000 0.806 37 E CB -0.005 29.680 29.700 -0.026 0.000 0.750 37 E HN 0.497 nan 8.360 nan 0.000 0.458 38 T N 1.613 116.031 114.554 -0.227 0.000 3.035 38 T HA -0.008 4.342 4.350 0.000 0.000 0.268 38 T C 1.948 176.592 174.700 -0.093 0.000 1.109 38 T CA 0.458 62.501 62.100 -0.095 0.000 1.119 38 T CB -0.023 68.851 68.868 0.010 0.000 0.900 38 T HN 0.082 nan 8.240 nan 0.000 0.503 39 L N -0.221 120.903 121.223 -0.165 0.000 2.156 39 L HA 0.101 4.441 4.340 0.000 0.000 0.208 39 L C 2.145 179.056 176.870 0.068 0.000 1.095 39 L CA 1.212 56.032 54.840 -0.034 0.000 0.770 39 L CB -0.644 41.350 42.059 -0.108 0.000 0.914 39 L HN 0.298 nan 8.230 nan 0.000 0.439 40 F N 0.047 120.030 119.950 0.055 0.000 2.234 40 F HA -0.168 4.359 4.527 0.000 0.000 0.299 40 F C 2.603 178.405 175.800 0.004 0.000 1.087 40 F CA 0.361 58.373 58.000 0.020 0.000 1.340 40 F CB -0.332 38.676 39.000 0.013 0.000 1.031 40 F HN 0.071 nan 8.300 nan 0.000 0.500 41 A N 0.436 123.374 122.820 0.196 0.000 1.861 41 A HA 0.140 4.460 4.320 0.000 0.000 0.212 41 A C 2.229 179.970 177.584 0.261 0.000 1.199 41 A CA 0.939 53.121 52.037 0.241 0.000 0.613 41 A CB -1.156 18.026 19.000 0.304 0.000 0.846 41 A HN 0.228 nan 8.150 nan 0.000 0.446 42 A N -0.545 122.315 122.820 0.067 0.000 2.272 42 A HA 0.203 4.523 4.320 0.000 0.000 0.213 42 A C 1.919 179.563 177.584 0.100 0.000 1.183 42 A CA 1.722 53.763 52.037 0.006 0.000 0.719 42 A CB -0.889 18.022 19.000 -0.149 0.000 0.771 42 A HN 0.654 nan 8.150 nan 0.000 0.484 43 G N -0.439 108.437 108.800 0.127 0.000 2.688 43 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 43 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 43 G C 1.390 176.366 174.900 0.127 0.000 1.211 43 G CA 0.553 45.733 45.100 0.134 0.000 0.853 43 G HN 0.464 nan 8.290 nan 0.000 0.591 44 N N -0.500 118.212 118.700 0.020 0.000 2.453 44 N HA -0.040 4.700 4.740 0.000 0.000 0.183 44 N C 1.517 176.932 175.510 -0.159 0.000 1.041 44 N CA 0.750 53.770 53.050 -0.050 0.000 0.900 44 N CB 0.019 38.357 38.487 -0.249 0.000 0.961 44 N HN 0.393 nan 8.380 nan 0.000 0.443 45 Y N 0.020 120.408 120.300 0.147 0.000 2.396 45 Y HA 0.329 4.879 4.550 0.000 0.000 0.292 45 Y C 2.371 178.360 175.900 0.148 0.000 1.128 45 Y CA 0.522 58.704 58.100 0.136 0.000 1.194 45 Y CB -0.759 37.691 38.460 -0.017 0.000 1.124 45 Y HN -0.011 nan 8.280 nan 0.000 0.543 46 A N -0.315 122.629 122.820 0.207 0.000 1.933 46 A HA -0.263 4.057 4.320 0.000 0.000 0.218 46 A C 2.038 179.744 177.584 0.204 0.000 1.175 46 A CA 1.933 54.064 52.037 0.156 0.000 0.628 46 A CB -1.276 17.798 19.000 0.124 0.000 0.814 46 A HN 0.631 nan 8.150 nan 0.000 0.444 47 Y N 0.083 120.434 120.300 0.085 0.000 2.395 47 Y HA 0.252 4.802 4.550 0.000 0.000 0.293 47 Y C 2.194 178.131 175.900 0.062 0.000 1.123 47 Y CA 0.694 58.828 58.100 0.057 0.000 1.227 47 Y CB -0.317 38.157 38.460 0.024 0.000 1.012 47 Y HN 0.239 nan 8.280 nan 0.000 0.552 48 A N -1.155 121.625 122.820 -0.067 0.000 2.208 48 A HA 0.019 4.339 4.320 0.000 0.000 0.209 48 A C 0.838 178.354 177.584 -0.113 0.000 1.161 48 A CA 1.066 53.007 52.037 -0.161 0.000 0.782 48 A CB -0.723 18.300 19.000 0.038 0.000 0.816 48 A HN 0.646 nan 8.150 nan 0.000 0.477 49 H N -2.197 116.827 119.070 -0.076 0.000 2.893 49 H HA 0.248 4.804 4.556 0.000 0.000 0.270 49 H C 1.698 176.987 175.328 -0.065 0.000 1.095 49 H CA 0.268 56.278 56.048 -0.063 0.000 1.186 49 H CB 0.358 30.105 29.762 -0.025 0.000 1.562 49 H HN 0.402 nan 8.280 nan 0.000 0.536 50 R N 0.493 121.011 120.500 0.029 0.000 2.254 50 R HA 0.034 4.374 4.340 0.000 0.000 0.195 50 R C 1.455 177.715 176.300 -0.066 0.000 0.957 50 R CA 0.467 56.576 56.100 0.015 0.000 1.024 50 R CB 0.416 30.758 30.300 0.070 0.000 0.952 50 R HN -0.052 nan 8.270 nan 0.000 0.484 51 K N 0.409 120.704 120.400 -0.175 0.000 2.284 51 K HA 0.073 4.393 4.320 0.000 0.000 0.198 51 K C 1.718 178.198 176.600 -0.199 0.000 1.048 51 K CA 0.317 56.464 56.287 -0.234 0.000 0.987 51 K CB 0.225 32.475 32.500 -0.416 0.000 0.800 51 K HN 0.020 nan 8.250 nan 0.000 0.486 52 R N 1.452 121.813 120.500 -0.232 0.000 2.060 52 R HA -0.073 4.267 4.340 0.000 0.000 0.225 52 R C 2.287 178.456 176.300 -0.219 0.000 1.155 52 R CA 1.644 57.577 56.100 -0.279 0.000 0.930 52 R CB -0.947 29.078 30.300 -0.457 0.000 0.829 52 R HN 0.341 nan 8.270 nan 0.000 0.433 53 R N 1.320 121.703 120.500 -0.196 0.000 2.196 53 R HA -0.260 4.080 4.340 0.000 0.000 0.259 53 R C 1.901 178.110 176.300 -0.151 0.000 1.154 53 R CA 2.320 58.279 56.100 -0.235 0.000 0.976 53 R CB -0.584 29.647 30.300 -0.115 0.000 0.888 53 R HN 0.189 nan 8.270 nan 0.000 0.453 54 K N 0.677 121.043 120.400 -0.056 0.000 1.969 54 K HA -0.102 4.218 4.320 0.000 0.000 0.216 54 K C 1.716 178.278 176.600 -0.064 0.000 1.048 54 K CA 1.939 58.229 56.287 0.005 0.000 0.948 54 K CB -0.200 32.309 32.500 0.015 0.000 0.726 54 K HN 0.281 nan 8.250 nan 0.000 0.442 55 R N 1.246 121.687 120.500 -0.099 0.000 3.385 55 R HA 0.009 4.349 4.340 0.000 0.000 0.236 55 R C 0.519 176.718 176.300 -0.169 0.000 1.663 55 R CA 0.247 56.277 56.100 -0.116 0.000 1.444 55 R CB -0.127 30.113 30.300 -0.101 0.000 1.218 55 R HN 0.390 nan 8.270 nan 0.000 0.575 56 D N -0.499 119.766 120.400 -0.225 0.000 2.829 56 D HA 0.031 4.671 4.640 0.000 0.000 0.250 56 D C 1.156 177.267 176.300 -0.315 0.000 1.304 56 D CA -0.048 53.784 54.000 -0.280 0.000 1.197 56 D CB -0.099 40.484 40.800 -0.362 0.000 1.501 56 D HN 0.160 nan 8.370 nan 0.000 0.424 57 F N 1.705 121.395 119.950 -0.433 0.000 2.269 57 F HA -0.034 4.493 4.527 0.000 0.000 0.301 57 F C 2.733 177.643 175.800 -1.482 0.000 1.082 57 F CA 0.504 58.031 58.000 -0.789 0.000 1.360 57 F CB 0.210 38.862 39.000 -0.580 0.000 1.041 57 F HN -0.086 nan 8.300 nan 0.000 0.512 58 R N 0.592 120.616 120.500 -0.792 0.000 2.097 58 R HA -0.203 4.137 4.340 0.000 0.000 0.236 58 R C 2.375 178.451 176.300 -0.374 0.000 1.135 58 R CA 1.845 57.597 56.100 -0.581 0.000 0.934 58 R CB -0.194 30.014 30.300 -0.154 0.000 0.846 58 R HN 0.168 nan 8.270 nan 0.000 0.431 59 R N 0.206 120.542 120.500 -0.273 0.000 2.066 59 R HA -0.133 4.207 4.340 0.000 0.000 0.232 59 R C 2.490 178.685 176.300 -0.176 0.000 1.131 59 R CA 1.370 57.368 56.100 -0.170 0.000 0.955 59 R CB -0.618 29.603 30.300 -0.131 0.000 0.851 59 R HN 0.296 nan 8.270 nan 0.000 0.432 60 L N 0.510 121.581 121.223 -0.252 0.000 2.103 60 L HA -0.248 4.092 4.340 0.000 0.000 0.215 60 L C 1.933 178.771 176.870 -0.054 0.000 1.080 60 L CA 1.491 56.234 54.840 -0.160 0.000 0.764 60 L CB -0.217 41.758 42.059 -0.140 0.000 0.890 60 L HN 0.320 nan 8.230 nan 0.000 0.435 61 W N -0.258 121.049 121.300 0.012 0.000 2.452 61 W HA -0.076 4.584 4.660 0.000 0.000 0.313 61 W C 2.466 178.950 176.519 -0.059 0.000 1.176 61 W CA 0.478 57.814 57.345 -0.016 0.000 1.350 61 W CB -1.184 28.265 29.460 -0.017 0.000 1.148 61 W HN 0.140 nan 8.180 nan 0.000 0.498 62 I N 0.652 121.304 120.570 0.137 0.000 2.091 62 I HA -0.381 3.789 4.170 0.000 0.000 0.240 62 I C 2.300 178.283 176.117 -0.223 0.000 1.046 62 I CA 1.996 63.215 61.300 -0.134 0.000 1.306 62 I CB -1.143 36.705 38.000 -0.254 0.000 1.018 62 I HN -0.252 nan 8.210 nan 0.000 0.404 63 V N 0.726 120.553 119.914 -0.144 0.000 2.407 63 V HA -0.252 3.868 4.120 0.000 0.000 0.248 63 V C 2.555 178.637 176.094 -0.020 0.000 1.055 63 V CA 1.629 63.871 62.300 -0.096 0.000 1.049 63 V CB -0.855 30.937 31.823 -0.051 0.000 0.662 63 V HN 0.366 nan 8.190 nan 0.000 0.455 64 R N -0.347 120.168 120.500 0.025 0.000 2.105 64 R HA -0.153 4.187 4.340 0.000 0.000 0.239 64 R C 2.101 178.448 176.300 0.079 0.000 1.135 64 R CA 1.483 57.625 56.100 0.071 0.000 0.967 64 R CB -0.757 29.612 30.300 0.116 0.000 0.861 64 R HN 0.399 nan 8.270 nan 0.000 0.442 65 I N 1.547 122.159 120.570 0.071 0.000 2.567 65 I HA -0.218 3.952 4.170 0.000 0.000 0.257 65 I C 1.980 178.184 176.117 0.144 0.000 1.184 65 I CA 1.072 62.443 61.300 0.118 0.000 1.451 65 I CB -0.493 37.586 38.000 0.133 0.000 1.089 65 I HN 0.103 nan 8.210 nan 0.000 0.441 66 N N 0.420 119.164 118.700 0.074 0.000 2.300 66 N HA -0.013 4.727 4.740 0.000 0.000 0.179 66 N C 1.840 177.398 175.510 0.081 0.000 1.016 66 N CA 1.188 54.303 53.050 0.108 0.000 0.876 66 N CB -0.051 38.479 38.487 0.071 0.000 0.979 66 N HN 0.318 nan 8.380 nan 0.000 0.432 67 A N -0.279 122.576 122.820 0.060 0.000 2.119 67 A HA 0.226 4.546 4.320 0.000 0.000 0.217 67 A C 2.124 179.735 177.584 0.045 0.000 1.153 67 A CA 1.362 53.431 52.037 0.054 0.000 0.692 67 A CB -0.549 18.487 19.000 0.060 0.000 0.799 67 A HN 0.341 nan 8.150 nan 0.000 0.458 68 A N -0.542 122.278 122.820 -0.000 0.000 1.935 68 A HA -0.061 4.259 4.320 0.000 0.000 0.214 68 A C 2.257 179.759 177.584 -0.136 0.000 1.178 68 A CA 1.476 53.418 52.037 -0.159 0.000 0.640 68 A CB -1.095 17.589 19.000 -0.526 0.000 0.825 68 A HN 1.060 nan 8.150 nan 0.000 0.447 69 C N -1.778 117.494 119.300 -0.047 0.000 2.512 69 C HA 0.279 4.739 4.460 0.000 0.000 0.276 69 C C 2.422 177.447 174.990 0.058 0.000 1.368 69 C CA 0.167 59.194 59.018 0.015 0.000 1.755 69 C CB -1.074 26.742 27.740 0.127 0.000 2.008 69 C HN 0.514 nan 8.230 nan 0.000 0.511 70 R N 0.532 121.066 120.500 0.057 0.000 2.096 70 R HA -0.122 4.218 4.340 0.000 0.000 0.235 70 R C 2.383 178.696 176.300 0.023 0.000 1.127 70 R CA 1.434 57.561 56.100 0.045 0.000 0.968 70 R CB -0.330 29.996 30.300 0.042 0.000 0.861 70 R HN 0.538 nan 8.270 nan 0.000 0.440 71 Q N -0.606 119.202 119.800 0.015 0.000 2.339 71 Q HA -0.036 4.304 4.340 0.000 0.000 0.205 71 Q C 1.225 177.163 176.000 -0.103 0.000 0.925 71 Q CA 1.037 56.819 55.803 -0.035 0.000 0.898 71 Q CB 0.421 29.138 28.738 -0.034 0.000 1.013 71 Q HN 0.465 nan 8.270 nan 0.000 0.504 72 H N -1.364 117.675 119.070 -0.052 0.000 2.539 72 H HA 0.192 4.748 4.556 0.000 0.000 0.269 72 H C 0.868 176.167 175.328 -0.048 0.000 0.980 72 H CA 0.968 56.977 56.048 -0.064 0.000 1.152 72 H CB 1.025 30.703 29.762 -0.141 0.000 1.407 72 H HN 0.432 nan 8.280 nan 0.000 0.564 73 G N 0.429 109.256 108.800 0.046 0.000 3.532 73 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 73 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 73 G C 0.026 174.951 174.900 0.041 0.000 2.074 73 G CA 0.113 45.234 45.100 0.035 0.000 1.323 73 G HN 0.191 nan 8.290 nan 0.000 0.439 74 L N 0.528 121.786 121.223 0.059 0.000 2.670 74 L HA 0.798 5.138 4.340 0.000 0.000 0.251 74 L C -0.119 176.822 176.870 0.117 0.000 1.548 74 L CA -0.545 54.343 54.840 0.079 0.000 1.643 74 L CB -0.769 41.342 42.059 0.087 0.000 2.174 74 L HN 0.618 nan 8.230 nan 0.000 0.585 75 N N -1.859 116.929 118.700 0.145 0.000 2.890 75 N HA 0.176 4.916 4.740 0.000 0.000 0.317 75 N C 0.453 176.097 175.510 0.224 0.000 1.355 75 N CA -0.482 52.668 53.050 0.167 0.000 0.803 75 N CB 1.107 39.654 38.487 0.099 0.000 1.465 75 N HN 0.678 nan 8.380 nan 0.000 0.591 76 Y N 1.769 122.068 120.300 -0.001 0.000 2.522 76 Y HA -0.227 4.323 4.550 0.000 0.000 0.222 76 Y C 2.629 178.305 175.900 -0.374 0.000 0.967 76 Y CA 2.557 60.523 58.100 -0.222 0.000 0.974 76 Y CB -1.180 37.196 38.460 -0.139 0.000 1.024 76 Y HN 0.756 nan 8.280 nan 0.000 0.500 77 S N 0.042 115.097 115.700 -1.075 0.000 2.451 77 S HA -0.414 4.056 4.470 0.000 0.000 0.272 77 S C 1.995 176.286 174.600 -0.515 0.000 1.136 77 S CA 3.674 61.289 58.200 -0.976 0.000 1.209 77 S CB -2.251 60.639 63.200 -0.517 0.000 1.130 77 S HN 0.879 nan 8.310 nan 0.000 0.440 78 T N 1.744 116.133 114.554 -0.276 0.000 2.570 78 T HA -0.257 4.093 4.350 0.000 0.000 0.266 78 T C 1.650 176.339 174.700 -0.018 0.000 1.071 78 T CA 1.841 63.877 62.100 -0.107 0.000 1.172 78 T CB -1.606 67.247 68.868 -0.026 0.000 0.864 78 T HN 0.820 nan 8.240 nan 0.000 0.421 79 F N 2.187 122.120 119.950 -0.029 0.000 2.250 79 F HA 0.006 4.533 4.527 0.000 0.000 0.301 79 F C 1.894 177.698 175.800 0.007 0.000 1.077 79 F CA 0.234 58.235 58.000 0.002 0.000 1.348 79 F CB -0.578 38.429 39.000 0.011 0.000 1.040 79 F HN 0.012 nan 8.300 nan 0.000 0.509 80 I N 1.745 122.127 120.570 -0.313 0.000 2.039 80 I HA -0.355 3.815 4.170 0.000 0.000 0.233 80 I C 2.731 178.861 176.117 0.022 0.000 1.040 80 I CA 2.115 63.290 61.300 -0.208 0.000 1.308 80 I CB -1.978 35.776 38.000 -0.411 0.000 1.035 80 I HN 0.397 nan 8.210 nan 0.000 0.392 81 H N 1.426 120.442 119.070 -0.089 0.000 2.267 81 H HA -0.239 4.317 4.556 0.000 0.000 0.291 81 H C 2.157 177.494 175.328 0.015 0.000 1.094 81 H CA 2.479 58.504 56.048 -0.038 0.000 1.227 81 H CB -0.702 29.029 29.762 -0.051 0.000 1.351 81 H HN 0.357 nan 8.280 nan 0.000 0.483 82 G N 1.680 110.638 108.800 0.264 0.000 2.759 82 G HA2 -0.358 3.602 3.960 0.000 0.000 0.224 82 G HA3 -0.358 3.602 3.960 0.000 0.000 0.224 82 G C 1.877 176.820 174.900 0.071 0.000 1.173 82 G CA 1.756 46.975 45.100 0.199 0.000 0.770 82 G HN 0.467 nan 8.290 nan 0.000 0.626 83 L N 0.387 121.656 121.223 0.077 0.000 1.961 83 L HA 0.141 4.481 4.340 0.000 0.000 0.209 83 L C 2.737 179.584 176.870 -0.039 0.000 1.075 83 L CA 2.463 57.325 54.840 0.037 0.000 0.749 83 L CB -0.925 41.187 42.059 0.088 0.000 0.890 83 L HN 0.080 nan 8.230 nan 0.000 0.433 84 K N 0.316 120.678 120.400 -0.064 0.000 2.108 84 K HA -0.314 4.006 4.320 0.000 0.000 0.219 84 K C 2.155 178.660 176.600 -0.159 0.000 1.054 84 K CA 2.313 58.535 56.287 -0.110 0.000 0.945 84 K CB -0.711 31.711 32.500 -0.131 0.000 0.728 84 K HN 0.365 nan 8.250 nan 0.000 0.462 85 K N -0.095 120.129 120.400 -0.294 0.000 2.026 85 K HA -0.037 4.283 4.320 0.000 0.000 0.208 85 K C 1.808 178.348 176.600 -0.101 0.000 1.048 85 K CA 1.582 57.724 56.287 -0.241 0.000 0.929 85 K CB -0.510 31.769 32.500 -0.368 0.000 0.713 85 K HN 0.141 nan 8.250 nan 0.000 0.439 86 A N -0.086 122.691 122.820 -0.071 0.000 1.821 86 A HA 0.190 4.510 4.320 0.000 0.000 0.215 86 A C 1.646 179.217 177.584 -0.022 0.000 1.216 86 A CA 1.621 53.642 52.037 -0.026 0.000 0.615 86 A CB -1.261 17.735 19.000 -0.007 0.000 0.862 86 A HN 0.529 nan 8.150 nan 0.000 0.450 87 G N -1.959 106.830 108.800 -0.018 0.000 3.264 87 G HA2 0.465 4.425 3.960 0.000 0.000 0.168 87 G HA3 0.465 4.425 3.960 0.000 0.000 0.168 87 G C 0.104 174.997 174.900 -0.013 0.000 1.145 87 G CA -0.199 44.893 45.100 -0.013 0.000 0.855 87 G HN 0.741 nan 8.290 nan 0.000 0.629 88 I N 0.478 121.045 120.570 -0.006 0.000 3.160 88 I HA 0.042 4.212 4.170 0.000 0.000 0.311 88 I C -0.741 175.377 176.117 0.001 0.000 1.218 88 I CA 0.738 62.036 61.300 -0.003 0.000 1.440 88 I CB 0.380 38.379 38.000 -0.001 0.000 1.310 88 I HN 0.527 nan 8.210 nan 0.000 0.575 89 E N 6.171 126.373 120.200 0.003 0.000 2.302 89 E HA 0.490 4.840 4.350 0.000 0.000 0.263 89 E C -0.367 176.244 176.600 0.017 0.000 0.897 89 E CA -0.385 56.021 56.400 0.010 0.000 0.809 89 E CB 2.164 31.861 29.700 -0.003 0.000 1.270 89 E HN 0.488 nan 8.360 nan 0.000 0.410 90 V N 2.909 122.842 119.914 0.032 0.000 6.762 90 V HA -0.052 4.068 4.120 0.000 0.000 0.063 90 V C -0.381 175.738 176.094 0.042 0.000 0.851 90 V CA 1.359 63.676 62.300 0.028 0.000 0.732 90 V CB 0.012 31.839 31.823 0.008 0.000 1.259 90 V HN 0.902 nan 8.190 nan 0.000 0.707 91 D N 1.067 121.483 120.400 0.026 0.000 2.853 91 D HA -0.315 4.325 4.640 0.000 0.000 0.198 91 D C 0.487 176.781 176.300 -0.011 0.000 1.076 91 D CA 2.267 56.282 54.000 0.025 0.000 1.019 91 D CB -1.276 39.575 40.800 0.083 0.000 1.115 91 D HN 1.154 nan 8.370 nan 0.000 0.409 92 R N -0.793 119.696 120.500 -0.018 0.000 1.558 92 R HA -0.248 4.092 4.340 0.000 0.000 0.353 92 R C 0.227 176.466 176.300 -0.101 0.000 1.317 92 R CA 1.103 57.163 56.100 -0.067 0.000 1.350 92 R CB 0.059 30.279 30.300 -0.133 0.000 3.705 92 R HN 0.251 nan 8.270 nan 0.000 0.450 93 K N 2.399 122.776 120.400 -0.039 0.000 2.520 93 K HA -0.223 4.097 4.320 0.000 0.000 0.198 93 K C 1.330 177.827 176.600 -0.171 0.000 1.045 93 K CA 2.144 58.450 56.287 0.031 0.000 0.934 93 K CB -0.289 32.336 32.500 0.210 0.000 0.766 93 K HN 0.758 nan 8.250 nan 0.000 0.483 94 N N -0.910 117.403 118.700 -0.646 0.000 2.508 94 N HA -0.018 4.722 4.740 0.000 0.000 0.186 94 N C 1.334 176.499 175.510 -0.575 0.000 1.034 94 N CA 0.270 52.583 53.050 -1.228 0.000 0.885 94 N CB -0.454 36.881 38.487 -1.919 0.000 1.135 94 N HN 0.032 nan 8.380 nan 0.000 0.435 95 L N 0.290 121.289 121.223 -0.373 0.000 2.187 95 L HA 0.017 4.357 4.340 0.000 0.000 0.213 95 L C 2.215 179.008 176.870 -0.128 0.000 1.100 95 L CA 1.089 55.798 54.840 -0.217 0.000 0.765 95 L CB -0.805 41.164 42.059 -0.150 0.000 0.904 95 L HN 0.342 nan 8.230 nan 0.000 0.437 96 A N 0.832 123.610 122.820 -0.070 0.000 2.292 96 A HA -0.209 4.111 4.320 0.000 0.000 0.209 96 A C 1.857 179.478 177.584 0.061 0.000 1.209 96 A CA 1.296 53.367 52.037 0.057 0.000 0.746 96 A CB -0.814 18.274 19.000 0.147 0.000 0.764 96 A HN 0.657 nan 8.150 nan 0.000 0.492 97 D N 0.118 120.492 120.400 -0.044 0.000 2.389 97 D HA -0.199 4.441 4.640 0.000 0.000 0.221 97 D C 1.456 177.722 176.300 -0.058 0.000 0.974 97 D CA 0.652 54.631 54.000 -0.035 0.000 0.923 97 D CB -0.335 40.410 40.800 -0.092 0.000 0.892 97 D HN 0.413 nan 8.370 nan 0.000 0.518 98 L N 0.685 121.842 121.223 -0.110 0.000 2.263 98 L HA -0.208 4.132 4.340 0.000 0.000 0.216 98 L C 2.226 178.852 176.870 -0.406 0.000 1.111 98 L CA 1.676 56.350 54.840 -0.278 0.000 0.773 98 L CB -1.176 40.666 42.059 -0.361 0.000 0.906 98 L HN 0.115 nan 8.230 nan 0.000 0.439 99 A N -0.123 122.655 122.820 -0.069 0.000 1.915 99 A HA -0.260 4.060 4.320 0.000 0.000 0.220 99 A C 2.274 179.915 177.584 0.096 0.000 1.198 99 A CA 3.204 55.404 52.037 0.273 0.000 0.647 99 A CB -0.959 18.262 19.000 0.368 0.000 0.825 99 A HN 0.503 nan 8.150 nan 0.000 0.456 100 V N -3.350 116.576 119.914 0.021 0.000 2.500 100 V HA 0.142 4.262 4.120 0.000 0.000 0.243 100 V C 1.154 177.223 176.094 -0.041 0.000 1.039 100 V CA 0.943 63.250 62.300 0.011 0.000 1.053 100 V CB -0.751 31.083 31.823 0.018 0.000 0.695 100 V HN 0.338 nan 8.190 nan 0.000 0.463 101 R N 1.482 121.928 120.500 -0.089 0.000 2.608 101 R HA 0.447 4.787 4.340 0.000 0.000 0.277 101 R C -0.787 175.415 176.300 -0.164 0.000 1.341 101 R CA -0.036 56.001 56.100 -0.104 0.000 1.199 101 R CB -0.686 29.557 30.300 -0.096 0.000 1.156 101 R HN 0.597 nan 8.270 nan 0.000 0.558 102 E N 1.057 121.177 120.200 -0.133 0.000 7.473 102 E HA -0.170 4.180 4.350 0.000 0.000 0.374 102 E C -2.197 174.229 176.600 -0.289 0.000 0.644 102 E CA 0.431 56.742 56.400 -0.148 0.000 1.131 102 E CB -0.324 29.300 29.700 -0.126 0.000 0.938 102 E HN 0.352 nan 8.360 nan 0.000 0.266 103 P HA -0.101 nan 4.420 nan 0.000 0.210 103 P C 1.105 178.386 177.300 -0.031 0.000 1.173 103 P CA 0.797 63.805 63.100 -0.153 0.000 0.898 103 P CB 0.103 31.993 31.700 0.316 0.000 0.758 104 Q N -0.047 119.823 119.800 0.117 0.000 2.388 104 Q HA -0.180 4.160 4.340 0.000 0.000 0.216 104 Q C 1.989 178.011 176.000 0.035 0.000 0.997 104 Q CA 1.597 57.471 55.803 0.119 0.000 0.923 104 Q CB -0.828 27.967 28.738 0.095 0.000 0.922 104 Q HN 0.045 nan 8.270 nan 0.000 0.435 105 V N 0.864 120.738 119.914 -0.068 0.000 2.235 105 V HA -0.350 3.770 4.120 0.000 0.000 0.244 105 V C 1.844 177.938 176.094 -0.000 0.000 1.036 105 V CA 2.479 64.712 62.300 -0.111 0.000 1.001 105 V CB -1.470 30.181 31.823 -0.287 0.000 0.643 105 V HN 0.600 nan 8.190 nan 0.000 0.463 106 F N 0.990 120.840 119.950 -0.167 0.000 2.449 106 F HA 0.054 4.581 4.527 0.000 0.000 0.299 106 F C 2.303 177.924 175.800 -0.298 0.000 1.092 106 F CA 0.493 58.364 58.000 -0.215 0.000 1.446 106 F CB -0.785 38.091 39.000 -0.208 0.000 1.084 106 F HN 0.161 nan 8.300 nan 0.000 0.567 107 A N 1.611 124.481 122.820 0.083 0.000 1.883 107 A HA -0.190 4.130 4.320 0.000 0.000 0.217 107 A C 2.248 179.783 177.584 -0.082 0.000 1.186 107 A CA 1.738 53.658 52.037 -0.195 0.000 0.624 107 A CB -0.724 18.200 19.000 -0.126 0.000 0.822 107 A HN 0.448 nan 8.150 nan 0.000 0.444 108 E N 0.194 120.379 120.200 -0.025 0.000 2.070 108 E HA -0.234 4.116 4.350 0.000 0.000 0.197 108 E C 2.054 178.629 176.600 -0.042 0.000 1.004 108 E CA 1.787 58.174 56.400 -0.022 0.000 0.805 108 E CB -0.543 29.150 29.700 -0.011 0.000 0.744 108 E HN 0.817 nan 8.360 nan 0.000 0.451 109 L N -0.817 120.373 121.223 -0.054 0.000 2.240 109 L HA -0.033 4.307 4.340 0.000 0.000 0.211 109 L C 2.490 179.277 176.870 -0.137 0.000 1.106 109 L CA 0.467 55.265 54.840 -0.071 0.000 0.793 109 L CB -0.799 41.230 42.059 -0.051 0.000 0.927 109 L HN -0.169 nan 8.230 nan 0.000 0.446 110 V N 0.786 120.564 119.914 -0.226 0.000 2.287 110 V HA -0.217 3.903 4.120 0.000 0.000 0.248 110 V C 2.737 178.740 176.094 -0.151 0.000 1.053 110 V CA 1.946 64.048 62.300 -0.331 0.000 1.027 110 V CB -0.626 30.966 31.823 -0.385 0.000 0.646 110 V HN 0.494 nan 8.190 nan 0.000 0.447 111 E N 0.054 120.199 120.200 -0.093 0.000 2.265 111 E HA -0.165 4.185 4.350 0.000 0.000 0.196 111 E C 2.280 178.868 176.600 -0.020 0.000 0.996 111 E CA 0.641 57.019 56.400 -0.037 0.000 0.832 111 E CB -0.390 29.298 29.700 -0.020 0.000 0.756 111 E HN 0.524 nan 8.360 nan 0.000 0.491 112 R N 0.592 121.074 120.500 -0.030 0.000 2.092 112 R HA 0.034 4.374 4.340 0.000 0.000 0.231 112 R C 2.197 178.501 176.300 0.007 0.000 1.119 112 R CA 1.015 57.108 56.100 -0.012 0.000 0.970 112 R CB -0.498 29.791 30.300 -0.018 0.000 0.864 112 R HN 0.177 nan 8.270 nan 0.000 0.440 113 A N 2.750 125.575 122.820 0.009 0.000 1.828 113 A HA -0.176 4.144 4.320 0.000 0.000 0.215 113 A C 1.926 179.557 177.584 0.077 0.000 1.203 113 A CA 1.707 53.782 52.037 0.064 0.000 0.614 113 A CB -0.475 18.599 19.000 0.125 0.000 0.844 113 A HN 0.257 nan 8.150 nan 0.000 0.445 114 K N 0.670 121.113 120.400 0.070 0.000 2.574 114 K HA 0.133 4.453 4.320 0.000 0.000 0.193 114 K C 1.547 178.175 176.600 0.047 0.000 1.035 114 K CA 1.182 57.510 56.287 0.067 0.000 0.982 114 K CB -0.538 31.996 32.500 0.056 0.000 0.795 114 K HN 0.323 nan 8.250 nan 0.000 0.491 115 A N 1.774 124.616 122.820 0.037 0.000 1.933 115 A HA 0.022 4.342 4.320 0.000 0.000 0.218 115 A C 2.209 179.813 177.584 0.032 0.000 1.175 115 A CA 1.397 53.450 52.037 0.026 0.000 0.628 115 A CB -0.560 18.450 19.000 0.018 0.000 0.814 115 A HN 0.491 nan 8.150 nan 0.000 0.444 116 A N -0.672 122.174 122.820 0.044 0.000 2.176 116 A HA 0.116 4.436 4.320 0.000 0.000 0.214 116 A C 0.963 178.581 177.584 0.057 0.000 1.327 116 A CA 0.448 52.515 52.037 0.050 0.000 1.015 116 A CB -0.333 18.703 19.000 0.060 0.000 0.818 116 A HN 0.501 nan 8.150 nan 0.000 0.500 117 Q N -0.361 119.465 119.800 0.043 0.000 2.115 117 Q HA 0.346 4.686 4.340 0.000 0.000 0.249 117 Q C 0.311 176.323 176.000 0.020 0.000 0.830 117 Q CA 0.562 56.384 55.803 0.032 0.000 1.104 117 Q CB 0.946 29.700 28.738 0.028 0.000 1.207 117 Q HN 0.578 nan 8.270 nan 0.000 0.464 118 G N 0.000 108.812 108.800 0.020 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.108 45.100 0.014 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925