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 3kiy_1_U 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 1.858 122.357 120.500 -0.001 0.000 2.235 3 R HA 0.673 5.013 4.340 0.000 0.000 0.338 3 R C -0.204 176.095 176.300 -0.001 0.000 1.087 3 R CA -0.174 55.926 56.100 -0.001 0.000 0.948 3 R CB 0.246 30.546 30.300 -0.000 0.000 1.099 3 R HN 0.507 nan 8.270 nan 0.000 0.483 4 A N 6.488 129.307 122.820 -0.001 0.000 2.807 4 A HA 0.174 4.494 4.320 0.000 0.000 0.307 4 A C -0.054 177.529 177.584 -0.002 0.000 1.532 4 A CA -0.695 51.341 52.037 -0.002 0.000 1.215 4 A CB -0.313 18.685 19.000 -0.003 0.000 1.127 4 A HN 0.885 nan 8.150 nan 0.000 0.543 5 K N 0.685 121.084 120.400 -0.001 0.000 2.187 5 K HA 0.242 4.562 4.320 0.000 0.000 0.247 5 K C 0.737 177.336 176.600 -0.002 0.000 1.019 5 K CA 0.075 56.361 56.287 -0.001 0.000 0.893 5 K CB 0.014 32.515 32.500 0.000 0.000 1.025 5 K HN 0.191 nan 8.250 nan 0.000 0.500 6 T N 0.277 114.830 114.554 -0.001 0.000 2.665 6 T HA -0.155 4.195 4.350 0.000 0.000 0.268 6 T C 1.454 176.153 174.700 -0.002 0.000 1.035 6 T CA 2.009 64.108 62.100 -0.002 0.000 1.151 6 T CB -0.918 67.950 68.868 0.001 0.000 0.862 6 T HN 0.947 nan 8.240 nan 0.000 0.438 7 G N -0.089 108.711 108.800 0.000 0.000 5.206 7 G HA2 -0.374 3.586 3.960 0.000 0.000 0.328 7 G HA3 -0.374 3.586 3.960 0.000 0.000 0.328 7 G C 1.216 176.117 174.900 0.002 0.000 1.382 7 G CA 1.327 46.428 45.100 0.001 0.000 0.994 7 G HN 1.180 nan 8.290 nan 0.000 0.800 8 V N -0.707 119.207 119.914 0.000 0.000 3.119 8 V HA 0.255 4.375 4.120 0.000 0.000 0.245 8 V C 2.507 178.599 176.094 -0.002 0.000 1.598 8 V CA 1.702 64.003 62.300 0.002 0.000 1.116 8 V CB 0.038 31.862 31.823 0.001 0.000 0.981 8 V HN 1.081 nan 8.190 nan 0.000 0.430 9 V N 1.585 121.494 119.914 -0.008 0.000 2.295 9 V HA -0.430 3.690 4.120 0.000 0.000 0.262 9 V C 2.594 178.671 176.094 -0.027 0.000 1.098 9 V CA 3.352 65.642 62.300 -0.017 0.000 1.095 9 V CB -1.215 30.597 31.823 -0.019 0.000 0.704 9 V HN 0.688 nan 8.190 nan 0.000 0.454 10 R N -0.306 120.178 120.500 -0.026 0.000 2.057 10 R HA -0.133 4.207 4.340 0.000 0.000 0.229 10 R C 2.626 178.921 176.300 -0.007 0.000 1.136 10 R CA 1.571 57.643 56.100 -0.047 0.000 0.952 10 R CB -0.309 29.974 30.300 -0.028 0.000 0.848 10 R HN 0.557 nan 8.270 nan 0.000 0.430 11 R N 0.437 120.958 120.500 0.034 0.000 2.113 11 R HA -0.197 4.143 4.340 0.000 0.000 0.244 11 R C 2.114 178.446 176.300 0.055 0.000 1.142 11 R CA 1.719 57.858 56.100 0.065 0.000 0.953 11 R CB -0.194 30.129 30.300 0.038 0.000 0.860 11 R HN 0.133 nan 8.270 nan 0.000 0.438 12 R N 0.919 121.430 120.500 0.019 0.000 2.113 12 R HA -0.136 4.204 4.340 0.000 0.000 0.231 12 R C 2.120 178.425 176.300 0.008 0.000 1.129 12 R CA 1.654 57.760 56.100 0.010 0.000 0.915 12 R CB -0.790 29.507 30.300 -0.004 0.000 0.837 12 R HN 0.256 nan 8.270 nan 0.000 0.430 13 K N 0.314 120.697 120.400 -0.029 0.000 2.144 13 K HA -0.204 4.116 4.320 0.000 0.000 0.209 13 K C 2.133 178.711 176.600 -0.036 0.000 1.047 13 K CA 1.625 57.873 56.287 -0.066 0.000 0.927 13 K CB -0.715 31.696 32.500 -0.148 0.000 0.716 13 K HN 0.583 nan 8.250 nan 0.000 0.454 14 H N 0.677 119.738 119.070 -0.016 0.000 2.317 14 H HA 0.006 4.562 4.556 0.000 0.000 0.304 14 H C 2.190 177.503 175.328 -0.026 0.000 1.067 14 H CA 1.265 57.300 56.048 -0.022 0.000 1.352 14 H CB 0.232 29.982 29.762 -0.019 0.000 1.398 14 H HN 0.255 nan 8.280 nan 0.000 0.510 15 K N 1.267 121.735 120.400 0.113 0.000 2.280 15 K HA -0.160 4.160 4.320 0.000 0.000 0.202 15 K C 1.930 178.544 176.600 0.023 0.000 1.047 15 K CA 1.330 57.641 56.287 0.041 0.000 0.942 15 K CB -0.038 32.474 32.500 0.022 0.000 0.739 15 K HN 0.171 nan 8.250 nan 0.000 0.457 16 K N 1.366 121.784 120.400 0.029 0.000 2.280 16 K HA -0.091 4.229 4.320 0.000 0.000 0.202 16 K C 1.641 178.245 176.600 0.006 0.000 1.047 16 K CA 1.078 57.371 56.287 0.011 0.000 0.942 16 K CB 0.048 32.552 32.500 0.006 0.000 0.739 16 K HN 0.319 nan 8.250 nan 0.000 0.457 17 I N 0.153 120.735 120.570 0.020 0.000 3.172 17 I HA -0.107 4.063 4.170 0.000 0.000 0.278 17 I C 1.790 177.892 176.117 -0.024 0.000 1.174 17 I CA 0.070 61.372 61.300 0.004 0.000 1.445 17 I CB 0.129 38.144 38.000 0.024 0.000 1.175 17 I HN 0.049 nan 8.210 nan 0.000 0.447 18 L N 1.194 122.405 121.223 -0.020 0.000 2.261 18 L HA -0.234 4.106 4.340 0.000 0.000 0.216 18 L C 2.504 179.327 176.870 -0.080 0.000 1.114 18 L CA 1.329 56.138 54.840 -0.052 0.000 0.777 18 L CB -0.547 41.484 42.059 -0.048 0.000 0.910 18 L HN 0.264 nan 8.230 nan 0.000 0.440 19 K N 0.312 120.675 120.400 -0.062 0.000 2.103 19 K HA -0.141 4.179 4.320 0.000 0.000 0.204 19 K C 2.104 178.640 176.600 -0.107 0.000 1.052 19 K CA 0.870 57.114 56.287 -0.072 0.000 0.945 19 K CB 0.179 32.653 32.500 -0.043 0.000 0.722 19 K HN 0.190 nan 8.250 nan 0.000 0.443 20 L N 0.691 121.855 121.223 -0.099 0.000 2.093 20 L HA -0.070 4.270 4.340 0.000 0.000 0.208 20 L C 2.364 179.056 176.870 -0.296 0.000 1.085 20 L CA 1.635 56.402 54.840 -0.120 0.000 0.755 20 L CB -1.197 40.833 42.059 -0.050 0.000 0.904 20 L HN 0.233 nan 8.230 nan 0.000 0.435 21 A N -0.999 121.619 122.820 -0.337 0.000 2.235 21 A HA -0.048 4.272 4.320 0.000 0.000 0.208 21 A C 0.983 178.117 177.584 -0.749 0.000 1.172 21 A CA 0.086 51.692 52.037 -0.719 0.000 0.786 21 A CB -0.322 18.571 19.000 -0.178 0.000 0.804 21 A HN 0.091 nan 8.150 nan 0.000 0.479 22 K N -0.159 119.986 120.400 -0.425 0.000 2.511 22 K HA 0.190 4.510 4.320 0.000 0.000 0.280 22 K C 1.308 177.741 176.600 -0.277 0.000 1.008 22 K CA 1.141 57.270 56.287 -0.263 0.000 1.050 22 K CB 0.180 32.586 32.500 -0.158 0.000 0.889 22 K HN 0.752 nan 8.250 nan 0.000 0.484 23 G N 2.663 111.392 108.800 -0.119 0.000 2.234 23 G HA2 -0.280 3.680 3.960 0.000 0.000 0.235 23 G HA3 -0.280 3.680 3.960 0.000 0.000 0.235 23 G C 0.304 175.315 174.900 0.185 0.000 0.997 23 G CA -0.114 44.991 45.100 0.007 0.000 0.623 23 G HN 0.606 nan 8.290 nan 0.000 0.514 24 Y N -0.312 120.024 120.300 0.060 0.000 2.459 24 Y HA 0.260 4.810 4.550 0.000 0.000 0.349 24 Y C 1.158 177.148 175.900 0.149 0.000 1.266 24 Y CA -0.696 57.467 58.100 0.106 0.000 1.483 24 Y CB 0.430 38.938 38.460 0.080 0.000 1.362 24 Y HN 0.285 nan 8.280 nan 0.000 0.628 25 W N 3.022 124.419 121.300 0.161 0.000 2.304 25 W HA 0.294 4.954 4.660 -0.000 0.000 0.313 25 W C 0.470 177.026 176.519 0.061 0.000 1.323 25 W CA 0.455 57.849 57.345 0.081 0.000 1.223 25 W CB -0.026 29.459 29.460 0.042 0.000 1.237 25 W HN 0.889 nan 8.180 nan 0.000 0.535 26 G N 5.165 113.713 108.800 -0.420 0.000 2.661 26 G HA2 -0.409 3.551 3.960 0.000 0.000 0.327 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.327 26 G C 1.065 175.937 174.900 -0.047 0.000 1.320 26 G CA 0.981 45.881 45.100 -0.333 0.000 0.997 26 G HN 0.690 nan 8.290 nan 0.000 0.543 27 L N 0.460 121.694 121.223 0.018 0.000 2.137 27 L HA -0.169 4.171 4.340 0.000 0.000 0.213 27 L C 3.221 180.132 176.870 0.068 0.000 1.085 27 L CA 2.175 57.037 54.840 0.036 0.000 0.760 27 L CB -0.354 41.735 42.059 0.050 0.000 0.893 27 L HN 0.542 nan 8.230 nan 0.000 0.434 28 R N -0.686 119.895 120.500 0.135 0.000 2.211 28 R HA -0.161 4.179 4.340 0.000 0.000 0.240 28 R C 2.089 178.506 176.300 0.194 0.000 1.144 28 R CA 1.628 57.825 56.100 0.163 0.000 0.992 28 R CB -0.177 30.244 30.300 0.202 0.000 0.869 28 R HN 0.498 nan 8.270 nan 0.000 0.462 29 S N -1.178 114.601 115.700 0.133 0.000 2.578 29 S HA 0.169 4.639 4.470 0.000 0.000 0.228 29 S C 1.179 175.773 174.600 -0.011 0.000 1.022 29 S CA -0.512 57.724 58.200 0.060 0.000 0.967 29 S CB 0.579 63.800 63.200 0.036 0.000 0.914 29 S HN 0.030 nan 8.310 nan 0.000 0.515 30 K N 1.502 121.893 120.400 -0.015 0.000 2.350 30 K HA 0.296 4.616 4.320 0.000 0.000 0.196 30 K C 0.628 177.195 176.600 -0.055 0.000 1.084 30 K CA 0.226 56.487 56.287 -0.043 0.000 0.967 30 K CB -0.378 32.093 32.500 -0.047 0.000 0.950 30 K HN 0.318 nan 8.250 nan 0.000 0.512 31 S N 1.131 116.806 115.700 -0.041 0.000 2.400 31 S HA 0.312 4.782 4.470 0.000 0.000 0.295 31 S C 1.115 175.658 174.600 -0.095 0.000 1.113 31 S CA -0.384 57.778 58.200 -0.063 0.000 1.064 31 S CB -0.846 62.334 63.200 -0.032 0.000 0.990 31 S HN 0.269 nan 8.310 nan 0.000 0.502 32 F N 5.158 124.994 119.950 -0.190 0.000 2.500 32 F HA -0.077 4.450 4.527 0.000 0.000 0.294 32 F C 1.881 177.587 175.800 -0.157 0.000 1.101 32 F CA 1.336 59.147 58.000 -0.315 0.000 1.484 32 F CB -1.008 37.453 39.000 -0.897 0.000 1.110 32 F HN 0.804 nan 8.300 nan 0.000 0.603 33 R N -1.095 119.352 120.500 -0.088 0.000 2.207 33 R HA 0.080 4.420 4.340 0.000 0.000 0.184 33 R C 2.046 178.319 176.300 -0.046 0.000 1.280 33 R CA 0.104 56.183 56.100 -0.035 0.000 1.166 33 R CB -0.521 29.769 30.300 -0.016 0.000 1.116 33 R HN 0.261 nan 8.270 nan 0.000 0.494 34 K N 1.658 122.042 120.400 -0.026 0.000 2.293 34 K HA -0.099 4.221 4.320 0.000 0.000 0.204 34 K C 1.881 178.479 176.600 -0.004 0.000 1.045 34 K CA 1.322 57.605 56.287 -0.007 0.000 0.933 34 K CB -0.197 32.314 32.500 0.019 0.000 0.736 34 K HN 0.203 nan 8.250 nan 0.000 0.463 35 A N 1.392 124.206 122.820 -0.010 0.000 1.840 35 A HA -0.155 4.165 4.320 0.000 0.000 0.214 35 A C 2.301 179.849 177.584 -0.060 0.000 1.198 35 A CA 1.317 53.368 52.037 0.024 0.000 0.608 35 A CB -0.503 18.497 19.000 -0.000 0.000 0.839 35 A HN 0.230 nan 8.150 nan 0.000 0.443 36 R N -0.139 120.259 120.500 -0.170 0.000 2.097 36 R HA -0.218 4.122 4.340 0.000 0.000 0.236 36 R C 2.166 178.076 176.300 -0.650 0.000 1.135 36 R CA 2.107 57.934 56.100 -0.455 0.000 0.934 36 R CB -0.406 29.619 30.300 -0.459 0.000 0.846 36 R HN 0.711 nan 8.270 nan 0.000 0.431 37 E N -0.932 119.053 120.200 -0.358 0.000 2.086 37 E HA -0.230 4.120 4.350 0.000 0.000 0.200 37 E C 1.976 178.516 176.600 -0.100 0.000 1.012 37 E CA 2.172 58.476 56.400 -0.160 0.000 0.812 37 E CB -0.178 29.501 29.700 -0.035 0.000 0.743 37 E HN 0.436 nan 8.360 nan 0.000 0.453 38 T N 1.582 116.081 114.554 -0.092 0.000 2.674 38 T HA -0.132 4.218 4.350 0.000 0.000 0.265 38 T C 1.996 176.649 174.700 -0.077 0.000 1.039 38 T CA 0.883 62.922 62.100 -0.101 0.000 1.150 38 T CB -0.315 68.471 68.868 -0.137 0.000 0.864 38 T HN 0.092 nan 8.240 nan 0.000 0.427 39 L N -0.098 121.120 121.223 -0.009 0.000 2.081 39 L HA -0.140 4.200 4.340 0.000 0.000 0.212 39 L C 2.333 179.256 176.870 0.089 0.000 1.080 39 L CA 1.526 56.403 54.840 0.061 0.000 0.754 39 L CB -0.697 41.377 42.059 0.025 0.000 0.893 39 L HN 0.320 nan 8.230 nan 0.000 0.433 40 F N -0.251 119.683 119.950 -0.027 0.000 2.046 40 F HA -0.333 4.194 4.527 0.000 0.000 0.297 40 F C 2.708 178.429 175.800 -0.132 0.000 1.123 40 F CA 0.721 58.685 58.000 -0.059 0.000 1.199 40 F CB -0.357 38.611 39.000 -0.054 0.000 0.972 40 F HN 0.106 nan 8.300 nan 0.000 0.474 41 A N 0.123 122.945 122.820 0.003 0.000 1.902 41 A HA -0.167 4.153 4.320 0.000 0.000 0.217 41 A C 2.290 179.584 177.584 -0.483 0.000 1.181 41 A CA 1.748 53.580 52.037 -0.341 0.000 0.623 41 A CB -1.254 17.485 19.000 -0.434 0.000 0.818 41 A HN 0.383 nan 8.150 nan 0.000 0.443 42 A N -0.442 122.240 122.820 -0.229 0.000 1.883 42 A HA 0.059 4.379 4.320 0.000 0.000 0.217 42 A C 2.460 180.066 177.584 0.036 0.000 1.186 42 A CA 2.091 54.094 52.037 -0.057 0.000 0.624 42 A CB -1.513 17.522 19.000 0.058 0.000 0.822 42 A HN 0.817 nan 8.150 nan 0.000 0.444 43 G N -0.579 108.253 108.800 0.054 0.000 2.450 43 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 43 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 43 G C 1.481 176.426 174.900 0.075 0.000 1.130 43 G CA 1.072 46.222 45.100 0.083 0.000 0.760 43 G HN 0.526 nan 8.290 nan 0.000 0.557 44 N N -0.628 118.081 118.700 0.016 0.000 2.376 44 N HA 0.025 4.765 4.740 0.000 0.000 0.177 44 N C 1.802 177.372 175.510 0.101 0.000 1.024 44 N CA 0.319 53.400 53.050 0.051 0.000 0.893 44 N CB -0.122 38.355 38.487 -0.016 0.000 0.980 44 N HN 0.544 nan 8.380 nan 0.000 0.439 45 Y N 1.288 121.547 120.300 -0.069 0.000 2.163 45 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 45 Y C 2.561 178.286 175.900 -0.292 0.000 1.136 45 Y CA 0.614 58.532 58.100 -0.303 0.000 1.147 45 Y CB -0.067 38.311 38.460 -0.137 0.000 0.987 45 Y HN 0.049 nan 8.280 nan 0.000 0.509 46 A N 0.446 123.367 122.820 0.167 0.000 1.869 46 A HA -0.337 3.983 4.320 0.000 0.000 0.218 46 A C 1.969 179.656 177.584 0.171 0.000 1.203 46 A CA 2.124 54.270 52.037 0.181 0.000 0.638 46 A CB -1.647 17.458 19.000 0.175 0.000 0.831 46 A HN 0.620 nan 8.150 nan 0.000 0.450 47 Y N 0.685 121.001 120.300 0.027 0.000 2.040 47 Y HA -0.259 4.291 4.550 0.000 0.000 0.275 47 Y C 2.741 178.645 175.900 0.007 0.000 1.171 47 Y CA 1.698 59.807 58.100 0.016 0.000 1.123 47 Y CB -1.044 37.419 38.460 0.004 0.000 0.963 47 Y HN 0.324 nan 8.280 nan 0.000 0.493 48 A N -0.718 121.981 122.820 -0.202 0.000 1.898 48 A HA -0.181 4.139 4.320 0.000 0.000 0.216 48 A C 1.971 179.473 177.584 -0.136 0.000 1.181 48 A CA 1.687 53.531 52.037 -0.323 0.000 0.620 48 A CB -1.028 17.831 19.000 -0.235 0.000 0.819 48 A HN 0.674 nan 8.150 nan 0.000 0.442 49 H N -0.211 118.844 119.070 -0.025 0.000 2.491 49 H HA 0.011 4.567 4.556 0.000 0.000 0.290 49 H C 2.206 177.526 175.328 -0.013 0.000 1.050 49 H CA 1.199 57.234 56.048 -0.022 0.000 1.309 49 H CB -0.195 29.570 29.762 0.005 0.000 1.392 49 H HN 0.505 nan 8.280 nan 0.000 0.554 50 R N 0.888 121.451 120.500 0.104 0.000 2.064 50 R HA -0.054 4.286 4.340 0.000 0.000 0.228 50 R C 2.188 178.501 176.300 0.022 0.000 1.144 50 R CA 0.942 57.084 56.100 0.071 0.000 0.932 50 R CB -0.044 30.309 30.300 0.088 0.000 0.833 50 R HN 0.222 nan 8.270 nan 0.000 0.429 51 K N 0.393 120.767 120.400 -0.042 0.000 2.286 51 K HA -0.219 4.101 4.320 0.000 0.000 0.203 51 K C 2.141 178.722 176.600 -0.032 0.000 1.045 51 K CA 1.197 57.447 56.287 -0.063 0.000 0.935 51 K CB -0.120 32.279 32.500 -0.168 0.000 0.737 51 K HN 0.164 nan 8.250 nan 0.000 0.460 52 R N 1.350 121.845 120.500 -0.008 0.000 2.080 52 R HA -0.051 4.289 4.340 0.000 0.000 0.222 52 R C 2.299 178.609 176.300 0.017 0.000 1.107 52 R CA 0.824 56.930 56.100 0.009 0.000 0.980 52 R CB -0.085 30.244 30.300 0.049 0.000 0.879 52 R HN -0.003 nan 8.270 nan 0.000 0.439 53 R N 1.180 121.705 120.500 0.042 0.000 2.119 53 R HA -0.204 4.136 4.340 0.000 0.000 0.246 53 R C 1.855 178.207 176.300 0.086 0.000 1.146 53 R CA 2.328 58.479 56.100 0.086 0.000 0.962 53 R CB -0.109 30.241 30.300 0.082 0.000 0.863 53 R HN 0.199 nan 8.270 nan 0.000 0.442 54 K N -0.242 120.168 120.400 0.017 0.000 2.127 54 K HA -0.198 4.122 4.320 0.000 0.000 0.208 54 K C 2.102 178.703 176.600 0.001 0.000 1.047 54 K CA 2.165 58.449 56.287 -0.005 0.000 0.927 54 K CB -0.103 32.403 32.500 0.009 0.000 0.716 54 K HN 0.304 nan 8.250 nan 0.000 0.450 55 R N 0.201 120.702 120.500 0.002 0.000 2.300 55 R HA 0.027 4.367 4.340 0.000 0.000 0.199 55 R C 1.077 177.338 176.300 -0.066 0.000 0.920 55 R CA 0.378 56.465 56.100 -0.021 0.000 1.046 55 R CB 0.246 30.534 30.300 -0.020 0.000 0.984 55 R HN 0.169 nan 8.270 nan 0.000 0.493 56 D N 0.035 120.407 120.400 -0.047 0.000 2.269 56 D HA -0.076 4.564 4.640 0.000 0.000 0.208 56 D C 0.969 177.039 176.300 -0.383 0.000 0.963 56 D CA 1.170 55.067 54.000 -0.172 0.000 0.864 56 D CB 0.178 40.886 40.800 -0.154 0.000 0.936 56 D HN 0.172 nan 8.370 nan 0.000 0.505 57 F N 0.556 120.181 119.950 -0.542 0.000 2.505 57 F HA 0.215 4.742 4.527 0.000 0.000 0.289 57 F C 2.314 177.546 175.800 -0.946 0.000 1.101 57 F CA -0.103 57.258 58.000 -1.065 0.000 1.446 57 F CB -0.178 37.811 39.000 -1.684 0.000 1.123 57 F HN -0.281 nan 8.300 nan 0.000 0.564 58 R N 0.027 120.356 120.500 -0.285 0.000 2.185 58 R HA -0.187 4.153 4.340 0.000 0.000 0.247 58 R C 2.269 178.591 176.300 0.037 0.000 1.159 58 R CA 1.243 57.386 56.100 0.071 0.000 0.988 58 R CB -0.211 30.132 30.300 0.071 0.000 0.871 58 R HN 0.202 nan 8.270 nan 0.000 0.458 59 R N 0.210 120.638 120.500 -0.120 0.000 2.087 59 R HA 0.056 4.396 4.340 0.000 0.000 0.216 59 R C 2.244 178.451 176.300 -0.155 0.000 1.114 59 R CA 0.334 56.357 56.100 -0.129 0.000 1.002 59 R CB -0.246 29.963 30.300 -0.153 0.000 0.903 59 R HN 0.202 nan 8.270 nan 0.000 0.445 60 L N 0.416 121.460 121.223 -0.297 0.000 2.017 60 L HA -0.210 4.130 4.340 0.000 0.000 0.208 60 L C 1.865 178.705 176.870 -0.050 0.000 1.073 60 L CA 1.764 56.441 54.840 -0.273 0.000 0.745 60 L CB -0.753 40.997 42.059 -0.515 0.000 0.894 60 L HN 0.269 nan 8.230 nan 0.000 0.432 61 W N 0.706 122.004 121.300 -0.003 0.000 2.292 61 W HA -0.276 4.384 4.660 0.000 0.000 0.330 61 W C 2.727 179.260 176.519 0.024 0.000 1.264 61 W CA 1.079 58.447 57.345 0.038 0.000 1.235 61 W CB -1.456 28.059 29.460 0.091 0.000 1.164 61 W HN 0.161 nan 8.180 nan 0.000 0.461 62 I N -0.006 120.723 120.570 0.266 0.000 2.143 62 I HA -0.401 3.769 4.170 0.000 0.000 0.245 62 I C 2.202 178.313 176.117 -0.010 0.000 1.068 62 I CA 1.955 63.292 61.300 0.063 0.000 1.326 62 I CB -0.920 36.972 38.000 -0.180 0.000 1.028 62 I HN -0.220 nan 8.210 nan 0.000 0.412 63 V N 0.463 120.362 119.914 -0.025 0.000 2.255 63 V HA -0.312 3.808 4.120 0.000 0.000 0.247 63 V C 2.474 178.588 176.094 0.033 0.000 1.051 63 V CA 2.046 64.331 62.300 -0.026 0.000 1.018 63 V CB -0.840 30.955 31.823 -0.047 0.000 0.641 63 V HN 0.381 nan 8.190 nan 0.000 0.445 64 R N -0.314 120.214 120.500 0.047 0.000 2.103 64 R HA -0.150 4.190 4.340 0.000 0.000 0.242 64 R C 2.256 178.586 176.300 0.049 0.000 1.142 64 R CA 1.867 57.988 56.100 0.035 0.000 0.960 64 R CB -0.559 29.764 30.300 0.037 0.000 0.858 64 R HN 0.463 nan 8.270 nan 0.000 0.439 65 I N 0.690 121.342 120.570 0.137 0.000 2.127 65 I HA -0.348 3.822 4.170 0.000 0.000 0.241 65 I C 2.288 178.625 176.117 0.368 0.000 1.075 65 I CA 1.564 63.021 61.300 0.261 0.000 1.334 65 I CB -0.494 37.769 38.000 0.439 0.000 1.040 65 I HN 0.328 nan 8.210 nan 0.000 0.405 66 N N 0.571 119.478 118.700 0.346 0.000 2.004 66 N HA -0.227 4.513 4.740 0.000 0.000 0.196 66 N C 2.016 177.633 175.510 0.178 0.000 1.064 66 N CA 1.496 54.731 53.050 0.309 0.000 0.855 66 N CB -0.153 38.450 38.487 0.194 0.000 1.056 66 N HN 0.299 nan 8.380 nan 0.000 0.423 67 A N 0.445 123.325 122.820 0.099 0.000 1.969 67 A HA -0.302 4.018 4.320 0.000 0.000 0.223 67 A C 2.184 179.791 177.584 0.038 0.000 1.218 67 A CA 2.581 54.648 52.037 0.050 0.000 0.667 67 A CB -1.238 17.773 19.000 0.020 0.000 0.826 67 A HN 0.596 nan 8.150 nan 0.000 0.472 68 A N -1.300 121.539 122.820 0.032 0.000 1.911 68 A HA -0.009 4.311 4.320 0.000 0.000 0.212 68 A C 2.413 180.039 177.584 0.070 0.000 1.189 68 A CA 1.501 53.527 52.037 -0.017 0.000 0.639 68 A CB -1.245 17.636 19.000 -0.198 0.000 0.839 68 A HN 1.355 nan 8.150 nan 0.000 0.449 69 C N -0.630 118.818 119.300 0.246 0.000 2.481 69 C HA 0.208 4.668 4.460 0.000 0.000 0.275 69 C C 2.499 177.482 174.990 -0.012 0.000 1.419 69 C CA 0.833 59.911 59.018 0.100 0.000 1.773 69 C CB -1.343 26.448 27.740 0.084 0.000 1.862 69 C HN 0.600 nan 8.230 nan 0.000 0.530 70 R N 0.803 121.344 120.500 0.069 0.000 2.148 70 R HA -0.100 4.240 4.340 0.000 0.000 0.223 70 R C 2.508 178.836 176.300 0.047 0.000 1.088 70 R CA 1.307 57.446 56.100 0.065 0.000 0.985 70 R CB -0.580 29.769 30.300 0.082 0.000 0.880 70 R HN 0.754 nan 8.270 nan 0.000 0.451 71 Q N -0.283 119.535 119.800 0.030 0.000 2.291 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 71 Q C 0.443 176.535 176.000 0.153 0.000 0.976 71 Q CA 1.446 57.281 55.803 0.054 0.000 0.875 71 Q CB 0.049 28.796 28.738 0.015 0.000 0.927 71 Q HN 0.656 nan 8.270 nan 0.000 0.450 72 H N -2.201 116.865 119.070 -0.008 0.000 2.517 72 H HA 0.191 4.747 4.556 0.000 0.000 0.282 72 H C 0.829 176.120 175.328 -0.062 0.000 1.023 72 H CA -0.059 55.958 56.048 -0.051 0.000 1.169 72 H CB 0.865 30.556 29.762 -0.118 0.000 1.454 72 H HN 0.516 nan 8.280 nan 0.000 0.556 73 G N 1.037 109.884 108.800 0.079 0.000 2.376 73 G HA2 -0.235 3.725 3.960 0.000 0.000 0.208 73 G HA3 -0.235 3.725 3.960 0.000 0.000 0.208 73 G C 0.028 174.942 174.900 0.024 0.000 1.032 73 G CA 0.118 45.238 45.100 0.034 0.000 0.641 73 G HN 0.202 nan 8.290 nan 0.000 0.503 74 L N 0.654 121.883 121.223 0.009 0.000 2.319 74 L HA 0.904 5.244 4.340 0.000 0.000 0.267 74 L C -0.291 176.611 176.870 0.054 0.000 1.011 74 L CA -1.267 53.586 54.840 0.021 0.000 0.818 74 L CB 0.228 42.288 42.059 0.001 0.000 1.316 74 L HN 0.447 nan 8.230 nan 0.000 0.432 75 N N -0.419 118.342 118.700 0.101 0.000 2.458 75 N HA 0.204 4.944 4.740 0.000 0.000 0.271 75 N C 0.858 176.527 175.510 0.265 0.000 1.210 75 N CA -0.509 52.641 53.050 0.166 0.000 0.978 75 N CB 0.424 38.998 38.487 0.146 0.000 1.206 75 N HN 0.675 nan 8.380 nan 0.000 0.536 76 Y N 0.994 121.409 120.300 0.191 0.000 1.977 76 Y HA -0.352 4.198 4.550 0.000 0.000 0.264 76 Y C 2.168 178.185 175.900 0.195 0.000 1.167 76 Y CA 2.824 61.066 58.100 0.237 0.000 1.102 76 Y CB -0.771 37.786 38.460 0.161 0.000 0.948 76 Y HN 0.609 nan 8.280 nan 0.000 0.489 77 S N -0.429 115.484 115.700 0.355 0.000 2.407 77 S HA -0.374 4.096 4.470 0.000 0.000 0.244 77 S C 1.895 176.566 174.600 0.118 0.000 1.077 77 S CA 2.348 60.671 58.200 0.206 0.000 1.159 77 S CB -1.186 62.114 63.200 0.167 0.000 1.045 77 S HN 0.662 nan 8.310 nan 0.000 0.438 78 T N 1.744 116.384 114.554 0.143 0.000 2.643 78 T HA -0.069 4.281 4.350 0.000 0.000 0.264 78 T C 1.325 176.138 174.700 0.188 0.000 1.045 78 T CA 1.378 63.571 62.100 0.154 0.000 1.155 78 T CB -0.640 68.305 68.868 0.128 0.000 0.863 78 T HN 0.446 nan 8.240 nan 0.000 0.420 79 F N 1.640 121.569 119.950 -0.035 0.000 2.032 79 F HA -0.274 4.253 4.527 0.000 0.000 0.297 79 F C 2.090 177.802 175.800 -0.147 0.000 1.125 79 F CA 1.146 59.087 58.000 -0.098 0.000 1.202 79 F CB -0.123 38.810 39.000 -0.112 0.000 0.958 79 F HN 0.040 nan 8.300 nan 0.000 0.491 80 I N 0.558 120.936 120.570 -0.320 0.000 2.151 80 I HA -0.349 3.821 4.170 0.000 0.000 0.243 80 I C 2.343 178.377 176.117 -0.138 0.000 1.080 80 I CA 1.942 62.986 61.300 -0.427 0.000 1.339 80 I CB -2.171 35.526 38.000 -0.506 0.000 1.039 80 I HN 0.346 nan 8.210 nan 0.000 0.409 81 H N 1.057 120.061 119.070 -0.110 0.000 2.426 81 H HA -0.121 4.435 4.556 0.000 0.000 0.298 81 H C 2.122 177.427 175.328 -0.038 0.000 1.107 81 H CA 1.530 57.548 56.048 -0.051 0.000 1.298 81 H CB -0.582 29.173 29.762 -0.012 0.000 1.377 81 H HN 0.297 nan 8.280 nan 0.000 0.519 82 G N 0.980 109.748 108.800 -0.054 0.000 2.736 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 82 G C 1.459 176.288 174.900 -0.118 0.000 1.327 82 G CA 1.151 46.205 45.100 -0.077 0.000 0.818 82 G HN 0.343 nan 8.290 nan 0.000 0.611 83 L N 0.757 121.914 121.223 -0.110 0.000 2.064 83 L HA -0.164 4.176 4.340 0.000 0.000 0.216 83 L C 2.627 179.424 176.870 -0.122 0.000 1.077 83 L CA 2.060 56.824 54.840 -0.126 0.000 0.766 83 L CB -1.547 40.387 42.059 -0.209 0.000 0.890 83 L HN 0.204 nan 8.230 nan 0.000 0.435 84 K N 0.566 120.887 120.400 -0.132 0.000 2.059 84 K HA -0.194 4.126 4.320 0.000 0.000 0.212 84 K C 2.132 178.672 176.600 -0.100 0.000 1.050 84 K CA 1.626 57.859 56.287 -0.090 0.000 0.927 84 K CB -0.080 32.399 32.500 -0.035 0.000 0.714 84 K HN 0.314 nan 8.250 nan 0.000 0.447 85 K N -0.869 119.426 120.400 -0.174 0.000 2.005 85 K HA 0.052 4.372 4.320 0.000 0.000 0.206 85 K C 2.142 178.677 176.600 -0.109 0.000 1.044 85 K CA 0.888 57.074 56.287 -0.168 0.000 0.942 85 K CB -0.364 31.966 32.500 -0.283 0.000 0.727 85 K HN 0.177 nan 8.250 nan 0.000 0.439 86 A N 0.850 123.606 122.820 -0.106 0.000 1.954 86 A HA -0.212 4.108 4.320 0.000 0.000 0.222 86 A C 1.622 179.174 177.584 -0.054 0.000 1.199 86 A CA 2.465 54.461 52.037 -0.069 0.000 0.657 86 A CB -0.927 18.040 19.000 -0.055 0.000 0.823 86 A HN 0.592 nan 8.150 nan 0.000 0.463 87 G N -2.354 106.411 108.800 -0.058 0.000 2.141 87 G HA2 -0.136 3.824 3.960 0.000 0.000 0.164 87 G HA3 -0.136 3.824 3.960 0.000 0.000 0.164 87 G C 0.046 174.921 174.900 -0.042 0.000 1.009 87 G CA -0.035 45.039 45.100 -0.044 0.000 0.677 87 G HN 0.630 nan 8.290 nan 0.000 0.508 88 I N 1.352 121.890 120.570 -0.052 0.000 2.224 88 I HA 0.187 4.357 4.170 0.000 0.000 0.293 88 I C 1.308 177.390 176.117 -0.058 0.000 1.155 88 I CA -0.153 61.118 61.300 -0.050 0.000 1.297 88 I CB 0.851 38.820 38.000 -0.052 0.000 1.487 88 I HN 0.238 nan 8.210 nan 0.000 0.564 89 E N 3.560 123.733 120.200 -0.045 0.000 2.405 89 E HA -0.009 4.341 4.350 0.000 0.000 0.194 89 E C 0.643 177.217 176.600 -0.044 0.000 1.149 89 E CA 0.024 56.399 56.400 -0.042 0.000 0.933 89 E CB 0.376 30.059 29.700 -0.029 0.000 1.028 89 E HN 0.557 nan 8.360 nan 0.000 0.487 90 V N -0.155 119.729 119.914 -0.051 0.000 6.585 90 V HA -0.057 4.063 4.120 0.000 0.000 0.233 90 V C 1.532 177.586 176.094 -0.066 0.000 1.619 90 V CA 0.237 62.507 62.300 -0.050 0.000 0.693 90 V CB -0.074 31.727 31.823 -0.036 0.000 1.526 90 V HN 0.304 nan 8.190 nan 0.000 0.354 91 D N 0.443 120.807 120.400 -0.060 0.000 4.459 91 D HA -0.360 4.280 4.640 0.000 0.000 0.291 91 D C 1.112 177.344 176.300 -0.112 0.000 0.894 91 D CA 2.587 56.545 54.000 -0.069 0.000 1.847 91 D CB -0.437 40.314 40.800 -0.082 0.000 1.062 91 D HN 0.800 nan 8.370 nan 0.000 0.481 92 R N 0.555 120.993 120.500 -0.104 0.000 2.873 92 R HA -0.265 4.075 4.340 0.000 0.000 0.281 92 R C 0.853 177.029 176.300 -0.206 0.000 0.933 92 R CA 1.524 57.553 56.100 -0.118 0.000 0.712 92 R CB -1.008 29.215 30.300 -0.128 0.000 1.780 92 R HN 0.429 nan 8.270 nan 0.000 0.488 93 K N 1.231 121.566 120.400 -0.108 0.000 2.804 93 K HA -0.400 3.920 4.320 0.000 0.000 0.201 93 K C 1.561 177.866 176.600 -0.492 0.000 0.908 93 K CA 2.596 58.836 56.287 -0.078 0.000 0.855 93 K CB -0.611 32.019 32.500 0.217 0.000 1.395 93 K HN 0.710 nan 8.250 nan 0.000 0.537 94 N N 0.765 118.777 118.700 -1.145 0.000 2.060 94 N HA -0.191 4.549 4.740 0.000 0.000 0.195 94 N C 1.005 175.962 175.510 -0.921 0.000 1.028 94 N CA 1.751 53.547 53.050 -2.090 0.000 0.861 94 N CB -0.138 37.406 38.487 -1.572 0.000 1.029 94 N HN 0.329 nan 8.380 nan 0.000 0.428 95 L N 0.391 121.315 121.223 -0.497 0.000 2.672 95 L HA 0.231 4.571 4.340 0.000 0.000 0.236 95 L C 1.312 178.098 176.870 -0.139 0.000 1.186 95 L CA -0.078 54.611 54.840 -0.251 0.000 0.977 95 L CB 0.024 41.983 42.059 -0.167 0.000 1.203 95 L HN 0.128 nan 8.230 nan 0.000 0.448 96 A N -0.588 122.142 122.820 -0.150 0.000 2.379 96 A HA -0.015 4.305 4.320 0.000 0.000 0.236 96 A C 1.657 179.172 177.584 -0.116 0.000 1.272 96 A CA 0.146 52.170 52.037 -0.022 0.000 0.886 96 A CB -0.245 18.794 19.000 0.064 0.000 0.962 96 A HN 0.473 nan 8.150 nan 0.000 0.504 97 D N 0.159 120.485 120.400 -0.123 0.000 2.378 97 D HA -0.113 4.527 4.640 0.000 0.000 0.227 97 D C 1.337 177.567 176.300 -0.117 0.000 1.012 97 D CA 0.182 54.126 54.000 -0.094 0.000 0.905 97 D CB -0.393 40.382 40.800 -0.041 0.000 0.895 97 D HN 0.463 nan 8.370 nan 0.000 0.532 98 L N 0.229 121.394 121.223 -0.098 0.000 2.351 98 L HA -0.150 4.190 4.340 0.000 0.000 0.220 98 L C 2.464 179.253 176.870 -0.135 0.000 1.127 98 L CA 1.089 55.909 54.840 -0.034 0.000 0.786 98 L CB -0.287 41.840 42.059 0.113 0.000 0.914 98 L HN 0.120 nan 8.230 nan 0.000 0.443 99 A N -1.116 121.433 122.820 -0.451 0.000 2.167 99 A HA 0.003 4.323 4.320 0.000 0.000 0.214 99 A C 2.031 179.455 177.584 -0.267 0.000 1.151 99 A CA 0.855 52.494 52.037 -0.664 0.000 0.735 99 A CB -0.122 18.173 19.000 -1.175 0.000 0.802 99 A HN 0.236 nan 8.150 nan 0.000 0.467 100 V N -0.480 119.337 119.914 -0.163 0.000 2.398 100 V HA 0.085 4.205 4.120 0.000 0.000 0.236 100 V C 1.049 177.120 176.094 -0.039 0.000 1.054 100 V CA 0.588 62.841 62.300 -0.078 0.000 1.060 100 V CB -0.525 31.270 31.823 -0.047 0.000 0.707 100 V HN 0.376 nan 8.190 nan 0.000 0.480 101 R N 1.177 121.661 120.500 -0.026 0.000 2.312 101 R HA 0.364 4.704 4.340 0.000 0.000 0.311 101 R C -0.461 175.846 176.300 0.011 0.000 1.004 101 R CA -0.248 55.851 56.100 -0.002 0.000 0.902 101 R CB 0.738 31.040 30.300 0.003 0.000 1.073 101 R HN 0.401 nan 8.270 nan 0.000 0.457 102 E N 1.096 121.313 120.200 0.028 0.000 2.298 102 E HA -0.116 4.234 4.350 0.000 0.000 0.235 102 E C -1.961 174.691 176.600 0.087 0.000 1.167 102 E CA 0.211 56.642 56.400 0.051 0.000 0.708 102 E CB -1.336 28.394 29.700 0.051 0.000 1.236 102 E HN 0.607 nan 8.360 nan 0.000 0.386 103 P HA -0.193 nan 4.420 nan 0.000 0.221 103 P C 1.489 178.909 177.300 0.201 0.000 1.145 103 P CA 1.112 64.302 63.100 0.148 0.000 0.795 103 P CB 0.336 32.101 31.700 0.109 0.000 0.775 104 Q N -0.098 119.782 119.800 0.133 0.000 2.020 104 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 104 Q C 2.322 178.392 176.000 0.118 0.000 0.982 104 Q CA 1.580 57.449 55.803 0.109 0.000 0.838 104 Q CB -0.582 28.197 28.738 0.067 0.000 0.899 104 Q HN 0.120 nan 8.270 nan 0.000 0.423 105 V N 0.798 120.784 119.914 0.119 0.000 2.282 105 V HA -0.278 3.842 4.120 0.000 0.000 0.249 105 V C 2.026 178.220 176.094 0.166 0.000 1.057 105 V CA 1.993 64.363 62.300 0.117 0.000 1.032 105 V CB -0.788 31.101 31.823 0.110 0.000 0.645 105 V HN 0.303 nan 8.190 nan 0.000 0.447 106 F N 1.584 121.572 119.950 0.062 0.000 2.075 106 F HA -0.144 4.383 4.527 0.000 0.000 0.297 106 F C 2.383 178.238 175.800 0.092 0.000 1.113 106 F CA 1.366 59.413 58.000 0.079 0.000 1.218 106 F CB -0.865 38.164 39.000 0.048 0.000 0.984 106 F HN 0.071 nan 8.300 nan 0.000 0.472 107 A N -0.056 122.849 122.820 0.141 0.000 1.958 107 A HA -0.246 4.074 4.320 0.000 0.000 0.221 107 A C 2.264 179.817 177.584 -0.052 0.000 1.178 107 A CA 2.009 54.123 52.037 0.128 0.000 0.642 107 A CB -0.879 18.246 19.000 0.209 0.000 0.816 107 A HN 0.534 nan 8.150 nan 0.000 0.453 108 E N -0.247 119.940 120.200 -0.022 0.000 2.028 108 E HA -0.143 4.207 4.350 0.000 0.000 0.191 108 E C 2.047 178.613 176.600 -0.056 0.000 0.988 108 E CA 1.233 57.614 56.400 -0.032 0.000 0.799 108 E CB -0.344 29.358 29.700 0.003 0.000 0.755 108 E HN 0.681 nan 8.360 nan 0.000 0.447 109 L N 0.741 121.933 121.223 -0.050 0.000 2.189 109 L HA -0.213 4.127 4.340 0.000 0.000 0.214 109 L C 2.482 179.332 176.870 -0.032 0.000 1.097 109 L CA 0.575 55.409 54.840 -0.010 0.000 0.764 109 L CB -0.527 41.565 42.059 0.054 0.000 0.900 109 L HN 0.014 nan 8.230 nan 0.000 0.436 110 V N -0.618 119.136 119.914 -0.267 0.000 2.216 110 V HA -0.232 3.888 4.120 0.000 0.000 0.243 110 V C 2.501 178.490 176.094 -0.176 0.000 1.044 110 V CA 1.697 63.746 62.300 -0.418 0.000 0.995 110 V CB -0.520 31.047 31.823 -0.428 0.000 0.633 110 V HN 0.385 nan 8.190 nan 0.000 0.446 111 E N 0.483 120.602 120.200 -0.136 0.000 2.068 111 E HA -0.252 4.098 4.350 0.000 0.000 0.207 111 E C 2.284 178.852 176.600 -0.054 0.000 1.032 111 E CA 1.377 57.724 56.400 -0.089 0.000 0.839 111 E CB -0.595 29.058 29.700 -0.078 0.000 0.758 111 E HN 0.414 nan 8.360 nan 0.000 0.457 112 R N 0.350 120.827 120.500 -0.038 0.000 2.211 112 R HA -0.093 4.247 4.340 0.000 0.000 0.240 112 R C 2.009 178.303 176.300 -0.009 0.000 1.144 112 R CA 1.116 57.203 56.100 -0.020 0.000 0.992 112 R CB -0.766 29.527 30.300 -0.011 0.000 0.869 112 R HN 0.233 nan 8.270 nan 0.000 0.462 113 A N 1.928 124.757 122.820 0.015 0.000 1.862 113 A HA -0.100 4.220 4.320 0.000 0.000 0.211 113 A C 1.825 179.414 177.584 0.009 0.000 1.220 113 A CA 0.882 52.949 52.037 0.049 0.000 0.616 113 A CB -0.171 18.962 19.000 0.221 0.000 0.878 113 A HN 0.329 nan 8.150 nan 0.000 0.453 114 K N 0.193 120.589 120.400 -0.008 0.000 2.555 114 K HA 0.264 4.584 4.320 0.000 0.000 0.193 114 K C 1.558 178.144 176.600 -0.023 0.000 1.032 114 K CA 0.839 57.117 56.287 -0.015 0.000 1.004 114 K CB -0.162 32.319 32.500 -0.032 0.000 0.804 114 K HN 0.296 nan 8.250 nan 0.000 0.496 115 A N 2.030 124.833 122.820 -0.028 0.000 1.861 115 A HA 0.188 4.508 4.320 0.000 0.000 0.212 115 A C 2.415 179.980 177.584 -0.031 0.000 1.199 115 A CA 0.887 52.907 52.037 -0.029 0.000 0.613 115 A CB -0.557 18.425 19.000 -0.030 0.000 0.846 115 A HN 0.363 nan 8.150 nan 0.000 0.446 116 A N -1.468 121.328 122.820 -0.040 0.000 2.225 116 A HA -0.027 4.293 4.320 0.000 0.000 0.215 116 A C 1.100 178.647 177.584 -0.061 0.000 1.164 116 A CA 0.886 52.891 52.037 -0.055 0.000 0.710 116 A CB -0.149 18.805 19.000 -0.076 0.000 0.780 116 A HN 0.361 nan 8.150 nan 0.000 0.473 117 Q N 0.403 120.176 119.800 -0.044 0.000 2.706 117 Q HA 0.397 4.737 4.340 0.000 0.000 0.250 117 Q C 0.195 176.190 176.000 -0.008 0.000 1.120 117 Q CA 0.069 55.858 55.803 -0.024 0.000 0.972 117 Q CB 0.645 29.379 28.738 -0.007 0.000 1.173 117 Q HN 0.449 nan 8.270 nan 0.000 0.522 118 G N 0.000 108.795 108.800 -0.009 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 45.097 45.100 -0.005 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925