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 2xg2_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 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 R N 1.383 121.882 120.500 -0.003 0.000 2.410 3 R HA 0.752 5.092 4.340 -0.000 0.000 0.288 3 R C -0.560 175.737 176.300 -0.004 0.000 1.051 3 R CA -0.123 55.974 56.100 -0.004 0.000 1.021 3 R CB 0.889 31.187 30.300 -0.004 0.000 1.032 3 R HN 0.577 nan 8.270 nan 0.000 0.481 4 A N 5.608 128.425 122.820 -0.005 0.000 2.893 4 A HA 0.253 4.573 4.320 -0.000 0.000 0.333 4 A C -0.633 176.947 177.584 -0.008 0.000 1.152 4 A CA -0.973 51.061 52.037 -0.006 0.000 0.782 4 A CB 0.069 19.065 19.000 -0.006 0.000 1.108 4 A HN 0.871 nan 8.150 nan 0.000 0.469 5 K N 0.218 120.613 120.400 -0.009 0.000 2.234 5 K HA 0.245 4.565 4.320 -0.000 0.000 0.251 5 K C 0.708 177.299 176.600 -0.015 0.000 1.011 5 K CA 0.186 56.467 56.287 -0.011 0.000 0.889 5 K CB 0.025 32.519 32.500 -0.011 0.000 1.011 5 K HN 0.176 nan 8.250 nan 0.000 0.505 6 T N 0.250 114.793 114.554 -0.018 0.000 2.635 6 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 6 T C 1.255 175.938 174.700 -0.029 0.000 1.040 6 T CA 1.685 63.769 62.100 -0.026 0.000 1.156 6 T CB -0.827 68.020 68.868 -0.035 0.000 0.863 6 T HN 0.949 nan 8.240 nan 0.000 0.430 7 G N 0.424 109.208 108.800 -0.026 0.000 2.536 7 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.280 7 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.280 7 G C 1.099 175.980 174.900 -0.033 0.000 1.152 7 G CA 1.341 46.426 45.100 -0.025 0.000 0.970 7 G HN 1.006 nan 8.290 nan 0.000 0.549 8 V N -1.270 118.625 119.914 -0.031 0.000 2.599 8 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 8 V C 2.893 178.958 176.094 -0.049 0.000 1.046 8 V CA 1.983 64.261 62.300 -0.036 0.000 1.065 8 V CB -1.005 30.803 31.823 -0.025 0.000 0.703 8 V HN 1.308 nan 8.190 nan 0.000 0.464 9 V N 0.851 120.739 119.914 -0.044 0.000 2.277 9 V HA -0.452 3.668 4.120 -0.000 0.000 0.261 9 V C 2.845 178.890 176.094 -0.081 0.000 1.091 9 V CA 3.275 65.546 62.300 -0.048 0.000 1.090 9 V CB -1.113 30.687 31.823 -0.039 0.000 0.704 9 V HN 0.631 nan 8.190 nan 0.000 0.455 10 R N -0.824 119.600 120.500 -0.127 0.000 2.090 10 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 10 R C 2.608 178.692 176.300 -0.359 0.000 1.110 10 R CA 1.292 57.239 56.100 -0.256 0.000 0.973 10 R CB -0.227 29.905 30.300 -0.280 0.000 0.869 10 R HN 0.474 nan 8.270 nan 0.000 0.440 11 R N 0.805 121.176 120.500 -0.214 0.000 2.082 11 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 11 R C 2.225 178.487 176.300 -0.064 0.000 1.136 11 R CA 1.786 57.805 56.100 -0.135 0.000 0.935 11 R CB -0.220 30.040 30.300 -0.066 0.000 0.842 11 R HN 0.228 nan 8.270 nan 0.000 0.430 12 R N 0.481 120.952 120.500 -0.047 0.000 2.113 12 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 12 R C 2.502 178.807 176.300 0.007 0.000 1.142 12 R CA 2.020 58.112 56.100 -0.014 0.000 0.953 12 R CB -0.369 29.922 30.300 -0.016 0.000 0.860 12 R HN 0.224 nan 8.270 nan 0.000 0.438 13 K N -0.292 120.102 120.400 -0.010 0.000 2.103 13 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 13 K C 1.902 178.582 176.600 0.133 0.000 1.048 13 K CA 1.521 57.831 56.287 0.038 0.000 0.930 13 K CB -0.042 32.469 32.500 0.020 0.000 0.716 13 K HN 0.454 nan 8.250 nan 0.000 0.444 14 H N -0.681 118.385 119.070 -0.007 0.000 2.343 14 H HA -0.005 4.551 4.556 -0.000 0.000 0.303 14 H C 1.905 177.225 175.328 -0.013 0.000 1.068 14 H CA 0.409 56.450 56.048 -0.012 0.000 1.359 14 H CB 0.364 30.120 29.762 -0.011 0.000 1.402 14 H HN -0.008 nan 8.280 nan 0.000 0.515 15 K N 1.385 121.860 120.400 0.125 0.000 2.044 15 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 15 K C 2.003 178.625 176.600 0.037 0.000 1.049 15 K CA 0.918 57.240 56.287 0.058 0.000 0.927 15 K CB -0.366 32.153 32.500 0.033 0.000 0.713 15 K HN 0.273 nan 8.250 nan 0.000 0.443 16 K N 0.727 121.150 120.400 0.039 0.000 2.015 16 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 16 K C 2.132 178.743 176.600 0.018 0.000 1.052 16 K CA 1.406 57.709 56.287 0.026 0.000 0.937 16 K CB -0.095 32.423 32.500 0.030 0.000 0.719 16 K HN 0.019 nan 8.250 nan 0.000 0.446 17 I N 1.475 122.058 120.570 0.022 0.000 2.179 17 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 17 I C 2.485 178.595 176.117 -0.012 0.000 1.088 17 I CA 1.142 62.441 61.300 -0.003 0.000 1.357 17 I CB -0.839 37.144 38.000 -0.030 0.000 1.051 17 I HN 0.296 nan 8.210 nan 0.000 0.409 18 L N 0.585 121.802 121.223 -0.010 0.000 2.013 18 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 18 L C 2.708 179.560 176.870 -0.029 0.000 1.073 18 L CA 1.643 56.474 54.840 -0.016 0.000 0.753 18 L CB -0.615 41.438 42.059 -0.009 0.000 0.890 18 L HN 0.283 nan 8.230 nan 0.000 0.432 19 K N 0.235 120.620 120.400 -0.025 0.000 2.034 19 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 19 K C 2.023 178.583 176.600 -0.066 0.000 1.051 19 K CA 1.480 57.742 56.287 -0.041 0.000 0.931 19 K CB -0.100 32.386 32.500 -0.023 0.000 0.715 19 K HN 0.194 nan 8.250 nan 0.000 0.446 20 L N 0.325 121.523 121.223 -0.043 0.000 2.349 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 20 L C 1.821 178.628 176.870 -0.106 0.000 1.130 20 L CA 1.497 56.311 54.840 -0.043 0.000 0.791 20 L CB -0.976 41.087 42.059 0.007 0.000 0.918 20 L HN 0.288 nan 8.230 nan 0.000 0.444 21 A N -0.719 122.031 122.820 -0.116 0.000 2.610 21 A HA 0.132 4.452 4.320 -0.000 0.000 0.286 21 A C 0.778 178.098 177.584 -0.439 0.000 1.306 21 A CA -0.334 51.574 52.037 -0.215 0.000 0.942 21 A CB -0.145 18.945 19.000 0.149 0.000 1.112 21 A HN 0.118 nan 8.150 nan 0.000 0.527 22 K N -0.609 119.556 120.400 -0.392 0.000 2.295 22 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 22 K C 1.201 177.590 176.600 -0.352 0.000 1.011 22 K CA 0.727 56.846 56.287 -0.281 0.000 0.953 22 K CB 0.604 33.003 32.500 -0.168 0.000 0.956 22 K HN 0.619 nan 8.250 nan 0.000 0.477 23 G N 1.616 110.315 108.800 -0.169 0.000 2.205 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 23 G C -0.044 174.895 174.900 0.064 0.000 0.980 23 G CA -0.056 44.998 45.100 -0.077 0.000 0.632 23 G HN 0.641 nan 8.290 nan 0.000 0.533 24 Y N -0.498 119.830 120.300 0.046 0.000 2.379 24 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 24 Y C 1.154 177.128 175.900 0.124 0.000 1.238 24 Y CA -0.949 57.205 58.100 0.091 0.000 1.405 24 Y CB 0.511 39.009 38.460 0.063 0.000 1.310 24 Y HN 0.274 nan 8.280 nan 0.000 0.569 25 W N 3.636 125.036 121.300 0.166 0.000 2.216 25 W HA 0.303 4.963 4.660 -0.000 0.000 0.326 25 W C 0.494 177.047 176.519 0.057 0.000 1.319 25 W CA 0.751 58.146 57.345 0.082 0.000 1.213 25 W CB 0.142 29.632 29.460 0.051 0.000 1.171 25 W HN 0.889 nan 8.180 nan 0.000 0.557 26 G N 4.665 113.253 108.800 -0.353 0.000 2.622 26 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.307 26 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.307 26 G C 0.833 175.728 174.900 -0.008 0.000 1.226 26 G CA 0.811 45.815 45.100 -0.161 0.000 0.997 26 G HN 0.671 nan 8.290 nan 0.000 0.551 27 L N 0.706 121.961 121.223 0.053 0.000 2.376 27 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 27 L C 3.019 179.921 176.870 0.053 0.000 1.133 27 L CA 1.093 55.954 54.840 0.035 0.000 0.816 27 L CB -0.407 41.670 42.059 0.030 0.000 0.933 27 L HN 0.451 nan 8.230 nan 0.000 0.449 28 R N 0.090 120.649 120.500 0.098 0.000 2.303 28 R HA -0.117 4.223 4.340 -0.000 0.000 0.225 28 R C 1.918 178.328 176.300 0.183 0.000 1.114 28 R CA 1.442 57.602 56.100 0.099 0.000 1.007 28 R CB -0.046 30.305 30.300 0.086 0.000 0.861 28 R HN 0.408 nan 8.270 nan 0.000 0.471 29 S N -1.534 114.252 115.700 0.143 0.000 2.666 29 S HA 0.219 4.689 4.470 -0.000 0.000 0.239 29 S C 0.994 175.610 174.600 0.026 0.000 1.031 29 S CA -0.593 57.672 58.200 0.109 0.000 1.015 29 S CB 0.628 63.877 63.200 0.081 0.000 0.981 29 S HN -0.013 nan 8.310 nan 0.000 0.547 30 K N 1.518 121.926 120.400 0.013 0.000 2.436 30 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 30 K C 0.548 177.138 176.600 -0.017 0.000 1.174 30 K CA 0.363 56.644 56.287 -0.010 0.000 0.951 30 K CB 0.457 32.946 32.500 -0.019 0.000 1.040 30 K HN 0.371 nan 8.250 nan 0.000 0.536 31 S N 0.056 115.743 115.700 -0.021 0.000 2.433 31 S HA 0.476 4.946 4.470 -0.000 0.000 0.310 31 S C 1.450 175.996 174.600 -0.090 0.000 1.097 31 S CA -0.446 57.725 58.200 -0.047 0.000 1.103 31 S CB -0.055 63.123 63.200 -0.036 0.000 0.992 31 S HN 0.190 nan 8.310 nan 0.000 0.469 32 F N 5.057 124.912 119.950 -0.158 0.000 2.087 32 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 32 F C 2.438 178.109 175.800 -0.216 0.000 1.100 32 F CA 2.284 60.130 58.000 -0.256 0.000 1.226 32 F CB -1.375 37.262 39.000 -0.606 0.000 0.983 32 F HN 0.904 nan 8.300 nan 0.000 0.479 33 R N -0.064 120.328 120.500 -0.181 0.000 2.083 33 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 33 R C 2.240 178.469 176.300 -0.118 0.000 1.137 33 R CA 1.576 57.595 56.100 -0.134 0.000 0.951 33 R CB -0.519 29.730 30.300 -0.085 0.000 0.851 33 R HN 0.472 nan 8.270 nan 0.000 0.434 34 K N 0.597 120.946 120.400 -0.087 0.000 2.031 34 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 34 K C 2.223 178.768 176.600 -0.091 0.000 1.049 34 K CA 1.150 57.396 56.287 -0.068 0.000 0.939 34 K CB -0.399 32.085 32.500 -0.026 0.000 0.717 34 K HN 0.121 nan 8.250 nan 0.000 0.438 35 A N 2.187 124.965 122.820 -0.069 0.000 1.873 35 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 35 A C 2.313 179.812 177.584 -0.141 0.000 1.193 35 A CA 2.199 54.215 52.037 -0.035 0.000 0.629 35 A CB -0.659 18.335 19.000 -0.011 0.000 0.826 35 A HN 0.370 nan 8.150 nan 0.000 0.447 36 R N -0.217 120.137 120.500 -0.242 0.000 2.103 36 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 36 R C 2.068 177.967 176.300 -0.668 0.000 1.132 36 R CA 2.123 57.937 56.100 -0.476 0.000 0.925 36 R CB -0.569 29.432 30.300 -0.497 0.000 0.842 36 R HN 0.635 nan 8.270 nan 0.000 0.430 37 E N -0.667 119.259 120.200 -0.456 0.000 2.169 37 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 37 E C 1.894 178.370 176.600 -0.206 0.000 1.016 37 E CA 2.266 58.507 56.400 -0.264 0.000 0.817 37 E CB -0.089 29.550 29.700 -0.101 0.000 0.736 37 E HN 0.522 nan 8.360 nan 0.000 0.462 38 T N 1.046 115.462 114.554 -0.231 0.000 2.668 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.262 38 T C 1.930 176.491 174.700 -0.231 0.000 1.045 38 T CA 0.895 62.836 62.100 -0.264 0.000 1.152 38 T CB -0.276 68.358 68.868 -0.390 0.000 0.864 38 T HN 0.110 nan 8.240 nan 0.000 0.419 39 L N -0.034 121.085 121.223 -0.173 0.000 2.081 39 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 39 L C 2.380 179.256 176.870 0.010 0.000 1.080 39 L CA 1.517 56.328 54.840 -0.048 0.000 0.754 39 L CB -0.778 41.258 42.059 -0.039 0.000 0.893 39 L HN 0.297 nan 8.230 nan 0.000 0.433 40 F N -0.085 119.812 119.950 -0.089 0.000 2.069 40 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 40 F C 2.723 178.409 175.800 -0.190 0.000 1.113 40 F CA 0.589 58.521 58.000 -0.113 0.000 1.214 40 F CB -0.340 38.595 39.000 -0.108 0.000 0.978 40 F HN 0.106 nan 8.300 nan 0.000 0.474 41 A N 0.337 123.120 122.820 -0.061 0.000 1.865 41 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 41 A C 2.329 179.609 177.584 -0.508 0.000 1.191 41 A CA 1.877 53.675 52.037 -0.398 0.000 0.623 41 A CB -1.336 17.409 19.000 -0.426 0.000 0.826 41 A HN 0.355 nan 8.150 nan 0.000 0.444 42 A N -0.589 122.096 122.820 -0.224 0.000 1.940 42 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 42 A C 2.395 179.996 177.584 0.028 0.000 1.176 42 A CA 2.106 54.129 52.037 -0.024 0.000 0.631 42 A CB -1.419 17.631 19.000 0.083 0.000 0.814 42 A HN 0.784 nan 8.150 nan 0.000 0.446 43 G N -0.031 108.779 108.800 0.017 0.000 2.433 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 43 G C 1.411 176.338 174.900 0.045 0.000 1.186 43 G CA 1.039 46.171 45.100 0.054 0.000 0.779 43 G HN 0.553 nan 8.290 nan 0.000 0.543 44 N N -0.299 118.383 118.700 -0.030 0.000 2.270 44 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 44 N C 1.876 177.438 175.510 0.086 0.000 1.016 44 N CA 0.531 53.588 53.050 0.012 0.000 0.870 44 N CB -0.396 38.054 38.487 -0.060 0.000 0.979 44 N HN 0.568 nan 8.380 nan 0.000 0.431 45 Y N 1.501 121.730 120.300 -0.119 0.000 2.097 45 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 45 Y C 2.559 178.232 175.900 -0.378 0.000 1.152 45 Y CA 0.793 58.664 58.100 -0.382 0.000 1.136 45 Y CB -0.123 38.188 38.460 -0.249 0.000 0.975 45 Y HN 0.077 nan 8.280 nan 0.000 0.498 46 A N 0.162 123.042 122.820 0.101 0.000 1.849 46 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 46 A C 1.966 179.634 177.584 0.141 0.000 1.202 46 A CA 1.947 54.065 52.037 0.135 0.000 0.629 46 A CB -1.741 17.348 19.000 0.148 0.000 0.834 46 A HN 0.641 nan 8.150 nan 0.000 0.447 47 Y N 0.619 120.942 120.300 0.038 0.000 2.096 47 Y HA -0.275 4.275 4.550 -0.000 0.000 0.278 47 Y C 2.521 178.450 175.900 0.049 0.000 1.192 47 Y CA 2.216 60.340 58.100 0.039 0.000 1.143 47 Y CB -0.427 38.046 38.460 0.022 0.000 0.963 47 Y HN 0.305 nan 8.280 nan 0.000 0.505 48 A N -1.433 121.462 122.820 0.124 0.000 2.021 48 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 48 A C 1.601 179.261 177.584 0.126 0.000 1.163 48 A CA 1.238 53.309 52.037 0.057 0.000 0.676 48 A CB -0.744 18.347 19.000 0.152 0.000 0.818 48 A HN 0.627 nan 8.150 nan 0.000 0.453 49 H N -0.111 118.971 119.070 0.021 0.000 2.535 49 H HA 0.118 4.674 4.556 -0.000 0.000 0.273 49 H C 2.015 177.328 175.328 -0.026 0.000 0.983 49 H CA 0.752 56.797 56.048 -0.005 0.000 1.238 49 H CB -0.031 29.741 29.762 0.015 0.000 1.412 49 H HN 0.494 nan 8.280 nan 0.000 0.562 50 R N 0.429 120.968 120.500 0.064 0.000 2.119 50 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 50 R C 1.847 178.122 176.300 -0.041 0.000 1.088 50 R CA 0.503 56.605 56.100 0.003 0.000 0.984 50 R CB 0.196 30.473 30.300 -0.037 0.000 0.884 50 R HN 0.186 nan 8.270 nan 0.000 0.447 51 K N 0.654 120.996 120.400 -0.098 0.000 2.211 51 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 51 K C 2.016 178.595 176.600 -0.035 0.000 1.050 51 K CA 1.034 57.262 56.287 -0.098 0.000 0.945 51 K CB 0.040 32.448 32.500 -0.153 0.000 0.732 51 K HN 0.234 nan 8.250 nan 0.000 0.451 52 R N 0.241 120.737 120.500 -0.008 0.000 2.090 52 R HA 0.074 4.414 4.340 -0.000 0.000 0.219 52 R C 2.309 178.592 176.300 -0.030 0.000 1.100 52 R CA 0.007 56.093 56.100 -0.023 0.000 0.991 52 R CB -0.247 30.031 30.300 -0.038 0.000 0.893 52 R HN 0.033 nan 8.270 nan 0.000 0.443 53 R N 2.212 122.709 120.500 -0.005 0.000 2.174 53 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 53 R C 1.351 177.717 176.300 0.109 0.000 1.165 53 R CA 1.763 57.894 56.100 0.053 0.000 0.984 53 R CB -0.032 30.316 30.300 0.080 0.000 0.873 53 R HN 0.200 nan 8.270 nan 0.000 0.456 54 K N -0.015 120.406 120.400 0.035 0.000 2.007 54 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 54 K C 2.032 178.627 176.600 -0.008 0.000 1.047 54 K CA 1.741 58.039 56.287 0.018 0.000 0.937 54 K CB -0.210 32.294 32.500 0.008 0.000 0.718 54 K HN 0.303 nan 8.250 nan 0.000 0.438 55 R N 0.652 121.137 120.500 -0.025 0.000 2.313 55 R HA 0.008 4.348 4.340 -0.000 0.000 0.199 55 R C 0.689 176.919 176.300 -0.116 0.000 0.958 55 R CA 0.948 57.017 56.100 -0.051 0.000 1.047 55 R CB 0.005 30.284 30.300 -0.034 0.000 0.955 55 R HN 0.127 nan 8.270 nan 0.000 0.481 56 D N 0.786 121.109 120.400 -0.128 0.000 2.123 56 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 56 D C 1.303 177.341 176.300 -0.437 0.000 0.976 56 D CA 1.131 54.978 54.000 -0.254 0.000 0.831 56 D CB -0.039 40.605 40.800 -0.259 0.000 0.974 56 D HN 0.221 nan 8.370 nan 0.000 0.469 57 F N 1.052 120.677 119.950 -0.542 0.000 2.335 57 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 57 F C 2.521 177.598 175.800 -1.205 0.000 1.091 57 F CA 0.335 57.718 58.000 -1.029 0.000 1.399 57 F CB -0.111 38.032 39.000 -1.429 0.000 1.067 57 F HN -0.244 nan 8.300 nan 0.000 0.520 58 R N 0.084 120.280 120.500 -0.507 0.000 2.103 58 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 58 R C 2.376 178.643 176.300 -0.057 0.000 1.142 58 R CA 1.806 57.875 56.100 -0.052 0.000 0.960 58 R CB -0.421 29.915 30.300 0.061 0.000 0.858 58 R HN 0.227 nan 8.270 nan 0.000 0.439 59 R N 0.904 121.301 120.500 -0.172 0.000 2.066 59 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 59 R C 2.312 178.506 176.300 -0.176 0.000 1.131 59 R CA 1.174 57.178 56.100 -0.160 0.000 0.955 59 R CB -0.368 29.826 30.300 -0.177 0.000 0.851 59 R HN 0.240 nan 8.270 nan 0.000 0.432 60 L N 0.382 121.423 121.223 -0.304 0.000 2.013 60 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 60 L C 1.937 178.785 176.870 -0.037 0.000 1.073 60 L CA 1.858 56.543 54.840 -0.259 0.000 0.753 60 L CB -0.679 41.109 42.059 -0.452 0.000 0.890 60 L HN 0.389 nan 8.230 nan 0.000 0.432 61 W N 0.530 121.829 121.300 -0.002 0.000 2.338 61 W HA -0.199 4.461 4.660 0.000 0.000 0.325 61 W C 2.640 179.142 176.519 -0.029 0.000 1.206 61 W CA 0.658 58.008 57.345 0.009 0.000 1.257 61 W CB -1.488 28.010 29.460 0.062 0.000 1.184 61 W HN 0.121 nan 8.180 nan 0.000 0.456 62 I N 0.318 121.034 120.570 0.244 0.000 2.203 62 I HA -0.470 3.700 4.170 -0.000 0.000 0.237 62 I C 2.262 178.343 176.117 -0.061 0.000 0.993 62 I CA 2.653 63.954 61.300 0.002 0.000 1.277 62 I CB -1.469 36.368 38.000 -0.272 0.000 0.984 62 I HN -0.201 nan 8.210 nan 0.000 0.402 63 V N 0.494 120.358 119.914 -0.083 0.000 2.222 63 V HA -0.384 3.736 4.120 -0.000 0.000 0.252 63 V C 2.514 178.586 176.094 -0.037 0.000 1.060 63 V CA 2.498 64.753 62.300 -0.074 0.000 1.027 63 V CB -0.918 30.858 31.823 -0.077 0.000 0.644 63 V HN 0.395 nan 8.190 nan 0.000 0.448 64 R N -0.638 119.854 120.500 -0.014 0.000 2.133 64 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 64 R C 2.141 178.383 176.300 -0.097 0.000 1.151 64 R CA 1.957 58.035 56.100 -0.037 0.000 0.971 64 R CB -0.551 29.750 30.300 0.002 0.000 0.866 64 R HN 0.505 nan 8.270 nan 0.000 0.447 65 I N 0.523 121.055 120.570 -0.063 0.000 2.086 65 I HA -0.313 3.857 4.170 -0.000 0.000 0.233 65 I C 2.264 178.353 176.117 -0.046 0.000 1.060 65 I CA 1.450 62.674 61.300 -0.127 0.000 1.326 65 I CB -0.603 37.454 38.000 0.095 0.000 1.067 65 I HN 0.280 nan 8.210 nan 0.000 0.398 66 N N 0.448 119.204 118.700 0.094 0.000 2.242 66 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 66 N C 1.703 177.225 175.510 0.020 0.000 1.000 66 N CA 1.102 54.213 53.050 0.103 0.000 0.885 66 N CB 0.061 38.601 38.487 0.088 0.000 0.988 66 N HN 0.434 nan 8.380 nan 0.000 0.444 67 A N 0.786 123.594 122.820 -0.021 0.000 1.825 67 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 67 A C 2.372 179.935 177.584 -0.036 0.000 1.206 67 A CA 1.676 53.695 52.037 -0.031 0.000 0.609 67 A CB -1.237 17.735 19.000 -0.048 0.000 0.851 67 A HN 0.430 nan 8.150 nan 0.000 0.445 68 A N -1.059 121.717 122.820 -0.072 0.000 1.865 68 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 68 A C 2.404 180.006 177.584 0.029 0.000 1.191 68 A CA 1.845 53.853 52.037 -0.048 0.000 0.623 68 A CB -1.584 17.324 19.000 -0.153 0.000 0.826 68 A HN 0.876 nan 8.150 nan 0.000 0.444 69 C N -0.742 118.628 119.300 0.117 0.000 2.385 69 C HA -0.228 4.232 4.460 -0.000 0.000 0.275 69 C C 2.869 177.836 174.990 -0.038 0.000 1.199 69 C CA 1.914 60.917 59.018 -0.024 0.000 1.782 69 C CB -1.454 26.185 27.740 -0.168 0.000 2.068 69 C HN 0.665 nan 8.230 nan 0.000 0.471 70 R N -0.256 120.244 120.500 0.001 0.000 2.075 70 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 70 R C 2.438 178.759 176.300 0.034 0.000 1.126 70 R CA 1.715 57.831 56.100 0.027 0.000 0.963 70 R CB -0.369 29.948 30.300 0.029 0.000 0.858 70 R HN 0.675 nan 8.270 nan 0.000 0.435 71 Q N -0.646 119.159 119.800 0.008 0.000 2.197 71 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 71 Q C 0.576 176.682 176.000 0.176 0.000 0.993 71 Q CA 1.651 57.485 55.803 0.051 0.000 0.883 71 Q CB -0.162 28.577 28.738 0.002 0.000 0.916 71 Q HN 0.644 nan 8.270 nan 0.000 0.418 72 H N -1.469 117.613 119.070 0.020 0.000 2.704 72 H HA 0.213 4.769 4.556 0.000 0.000 0.315 72 H C 0.921 176.252 175.328 0.005 0.000 1.117 72 H CA -0.263 55.783 56.048 -0.003 0.000 1.129 72 H CB 0.175 29.908 29.762 -0.049 0.000 1.439 72 H HN 0.495 nan 8.280 nan 0.000 0.528 73 G N 0.950 109.826 108.800 0.127 0.000 2.234 73 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 73 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 73 G C 0.027 174.973 174.900 0.077 0.000 0.987 73 G CA 0.632 45.781 45.100 0.083 0.000 0.625 73 G HN 0.328 nan 8.290 nan 0.000 0.532 74 L N -1.079 120.197 121.223 0.089 0.000 2.327 74 L HA 0.908 5.248 4.340 -0.000 0.000 0.258 74 L C -0.418 176.511 176.870 0.098 0.000 1.024 74 L CA -2.278 52.620 54.840 0.096 0.000 0.825 74 L CB 0.310 42.443 42.059 0.124 0.000 1.386 74 L HN 0.282 nan 8.230 nan 0.000 0.417 75 N N -0.632 118.138 118.700 0.116 0.000 2.495 75 N HA 0.192 4.932 4.740 -0.000 0.000 0.280 75 N C 0.778 176.411 175.510 0.205 0.000 1.168 75 N CA -0.515 52.619 53.050 0.139 0.000 0.978 75 N CB 0.303 38.866 38.487 0.126 0.000 1.191 75 N HN 0.774 nan 8.380 nan 0.000 0.497 76 Y N 1.431 121.789 120.300 0.097 0.000 2.102 76 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 76 Y C 1.955 177.985 175.900 0.217 0.000 1.178 76 Y CA 2.543 60.736 58.100 0.154 0.000 1.146 76 Y CB -0.466 38.054 38.460 0.100 0.000 0.968 76 Y HN 0.591 nan 8.280 nan 0.000 0.504 77 S N -0.311 115.582 115.700 0.323 0.000 2.427 77 S HA -0.349 4.121 4.470 -0.000 0.000 0.231 77 S C 2.050 176.716 174.600 0.110 0.000 1.045 77 S CA 2.861 61.184 58.200 0.206 0.000 1.154 77 S CB -1.300 61.999 63.200 0.166 0.000 1.093 77 S HN 0.792 nan 8.310 nan 0.000 0.422 78 T N 0.437 115.067 114.554 0.127 0.000 2.746 78 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 78 T C 1.585 176.355 174.700 0.116 0.000 1.039 78 T CA 1.499 63.677 62.100 0.130 0.000 1.142 78 T CB -0.909 68.029 68.868 0.118 0.000 0.866 78 T HN 0.331 nan 8.240 nan 0.000 0.444 79 F N 1.885 121.815 119.950 -0.033 0.000 2.120 79 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 79 F C 1.982 177.706 175.800 -0.127 0.000 1.095 79 F CA 1.114 59.068 58.000 -0.077 0.000 1.249 79 F CB -0.341 38.618 39.000 -0.069 0.000 0.995 79 F HN 0.038 nan 8.300 nan 0.000 0.480 80 I N 0.115 120.609 120.570 -0.126 0.000 2.353 80 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 80 I C 2.333 178.360 176.117 -0.150 0.000 1.119 80 I CA 1.600 62.754 61.300 -0.243 0.000 1.417 80 I CB -1.603 36.221 38.000 -0.294 0.000 1.078 80 I HN 0.288 nan 8.210 nan 0.000 0.421 81 H N 0.965 119.946 119.070 -0.147 0.000 2.456 81 H HA -0.071 4.485 4.556 -0.000 0.000 0.296 81 H C 2.083 177.327 175.328 -0.141 0.000 1.079 81 H CA 1.462 57.448 56.048 -0.102 0.000 1.322 81 H CB -0.330 29.400 29.762 -0.053 0.000 1.388 81 H HN 0.262 nan 8.280 nan 0.000 0.538 82 G N 0.410 109.053 108.800 -0.261 0.000 2.575 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 82 G C 1.416 176.098 174.900 -0.363 0.000 1.262 82 G CA 0.880 45.774 45.100 -0.343 0.000 0.807 82 G HN 0.366 nan 8.290 nan 0.000 0.567 83 L N 0.838 121.794 121.223 -0.445 0.000 2.270 83 L HA -0.065 4.275 4.340 -0.000 0.000 0.217 83 L C 2.532 179.269 176.870 -0.223 0.000 1.107 83 L CA 1.602 56.237 54.840 -0.342 0.000 0.772 83 L CB -0.643 41.186 42.059 -0.382 0.000 0.902 83 L HN 0.157 nan 8.230 nan 0.000 0.439 84 K N 0.311 120.582 120.400 -0.215 0.000 1.973 84 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 84 K C 2.080 178.583 176.600 -0.161 0.000 1.045 84 K CA 1.490 57.693 56.287 -0.141 0.000 0.937 84 K CB -0.172 32.282 32.500 -0.076 0.000 0.721 84 K HN 0.091 nan 8.250 nan 0.000 0.438 85 K N -0.245 119.998 120.400 -0.261 0.000 2.147 85 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 85 K C 1.967 178.468 176.600 -0.165 0.000 1.049 85 K CA 1.114 57.262 56.287 -0.231 0.000 0.936 85 K CB -0.152 32.141 32.500 -0.344 0.000 0.722 85 K HN 0.249 nan 8.250 nan 0.000 0.446 86 A N 0.255 122.969 122.820 -0.177 0.000 1.930 86 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 86 A C 1.726 179.249 177.584 -0.102 0.000 1.175 86 A CA 1.679 53.633 52.037 -0.137 0.000 0.627 86 A CB -0.580 18.326 19.000 -0.156 0.000 0.815 86 A HN 0.457 nan 8.150 nan 0.000 0.443 87 G N -0.691 108.049 108.800 -0.100 0.000 2.176 87 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 87 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 87 G C 0.641 175.503 174.900 -0.064 0.000 0.979 87 G CA 0.398 45.456 45.100 -0.070 0.000 0.641 87 G HN 1.417 nan 8.290 nan 0.000 0.530 88 I N -1.118 119.402 120.570 -0.083 0.000 3.780 88 I HA 0.483 4.653 4.170 -0.000 0.000 0.312 88 I C 0.610 176.688 176.117 -0.066 0.000 1.377 88 I CA -0.141 61.116 61.300 -0.071 0.000 1.224 88 I CB 0.047 37.996 38.000 -0.086 0.000 1.110 88 I HN 0.190 nan 8.210 nan 0.000 0.418 89 E N 1.432 121.597 120.200 -0.058 0.000 1.833 89 E HA 0.148 4.498 4.350 -0.000 0.000 0.258 89 E C -0.103 176.483 176.600 -0.023 0.000 1.257 89 E CA -0.139 56.236 56.400 -0.041 0.000 1.003 89 E CB 0.450 30.131 29.700 -0.032 0.000 1.068 89 E HN 0.537 nan 8.360 nan 0.000 0.422 90 V N 2.812 122.715 119.914 -0.018 0.000 5.259 90 V HA -0.051 4.069 4.120 -0.000 0.000 0.124 90 V C 1.308 177.398 176.094 -0.006 0.000 0.982 90 V CA 0.260 62.552 62.300 -0.012 0.000 1.320 90 V CB -0.501 31.316 31.823 -0.011 0.000 2.066 90 V HN 0.704 nan 8.190 nan 0.000 0.512 91 D N 1.680 122.084 120.400 0.008 0.000 4.980 91 D HA -0.336 4.304 4.640 -0.000 0.000 0.418 91 D C 0.929 177.207 176.300 -0.037 0.000 1.658 91 D CA 2.707 56.718 54.000 0.019 0.000 1.165 91 D CB -0.398 40.465 40.800 0.104 0.000 0.342 91 D HN 0.852 nan 8.370 nan 0.000 0.991 92 R N -1.527 118.963 120.500 -0.016 0.000 1.430 92 R HA -0.235 4.105 4.340 -0.000 0.000 0.404 92 R C 0.387 176.617 176.300 -0.117 0.000 1.314 92 R CA 1.114 57.186 56.100 -0.046 0.000 1.171 92 R CB -1.059 29.184 30.300 -0.094 0.000 3.410 92 R HN 0.197 nan 8.270 nan 0.000 0.488 93 K N 3.001 123.402 120.400 0.001 0.000 2.184 93 K HA -0.321 3.999 4.320 -0.000 0.000 0.210 93 K C 1.619 177.891 176.600 -0.546 0.000 1.048 93 K CA 2.476 58.771 56.287 0.013 0.000 0.931 93 K CB -0.454 32.259 32.500 0.354 0.000 0.718 93 K HN 0.705 nan 8.250 nan 0.000 0.465 94 N N 0.618 118.646 118.700 -1.121 0.000 2.036 94 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 94 N C 1.184 176.102 175.510 -0.987 0.000 1.037 94 N CA 1.561 53.397 53.050 -2.023 0.000 0.855 94 N CB -0.220 37.466 38.487 -1.335 0.000 1.033 94 N HN 0.234 nan 8.380 nan 0.000 0.423 95 L N -0.123 120.790 121.223 -0.516 0.000 2.599 95 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 95 L C 0.913 177.660 176.870 -0.206 0.000 1.141 95 L CA 0.130 54.798 54.840 -0.287 0.000 0.877 95 L CB -0.265 41.691 42.059 -0.171 0.000 1.009 95 L HN 0.167 nan 8.230 nan 0.000 0.447 96 A N 0.322 123.001 122.820 -0.235 0.000 2.916 96 A HA -0.015 4.305 4.320 -0.000 0.000 0.254 96 A C 1.158 178.592 177.584 -0.250 0.000 1.544 96 A CA 0.125 52.054 52.037 -0.181 0.000 1.224 96 A CB -0.678 18.252 19.000 -0.116 0.000 1.012 96 A HN 0.445 nan 8.150 nan 0.000 0.636 97 D N -0.714 119.562 120.400 -0.206 0.000 2.349 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 97 D C 1.209 177.432 176.300 -0.128 0.000 1.063 97 D CA -0.010 53.900 54.000 -0.150 0.000 0.847 97 D CB -0.132 40.599 40.800 -0.114 0.000 0.933 97 D HN 0.486 nan 8.370 nan 0.000 0.513 98 L N 0.786 121.929 121.223 -0.135 0.000 2.056 98 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 98 L C 2.842 179.631 176.870 -0.134 0.000 1.078 98 L CA 1.146 55.946 54.840 -0.066 0.000 0.749 98 L CB -0.589 41.487 42.059 0.028 0.000 0.901 98 L HN 0.030 nan 8.230 nan 0.000 0.433 99 A N -0.190 122.386 122.820 -0.407 0.000 2.009 99 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 99 A C 2.238 179.671 177.584 -0.253 0.000 1.175 99 A CA 2.355 54.011 52.037 -0.634 0.000 0.651 99 A CB -0.727 17.677 19.000 -0.993 0.000 0.815 99 A HN 0.283 nan 8.150 nan 0.000 0.459 100 V N -1.504 118.309 119.914 -0.167 0.000 2.795 100 V HA 0.100 4.220 4.120 -0.000 0.000 0.243 100 V C 1.024 177.095 176.094 -0.039 0.000 1.069 100 V CA 0.823 63.074 62.300 -0.083 0.000 1.089 100 V CB -0.301 31.485 31.823 -0.061 0.000 0.756 100 V HN 0.462 nan 8.190 nan 0.000 0.471 101 R N 0.924 121.403 120.500 -0.034 0.000 2.476 101 R HA 0.490 4.830 4.340 -0.000 0.000 0.305 101 R C -0.773 175.532 176.300 0.007 0.000 0.965 101 R CA -0.417 55.678 56.100 -0.007 0.000 0.867 101 R CB 1.499 31.795 30.300 -0.008 0.000 1.176 101 R HN 0.144 nan 8.270 nan 0.000 0.447 102 E N 1.092 121.310 120.200 0.029 0.000 2.399 102 E HA -0.093 4.257 4.350 -0.000 0.000 0.273 102 E C -2.039 174.618 176.600 0.096 0.000 1.059 102 E CA 0.163 56.594 56.400 0.053 0.000 0.789 102 E CB -1.219 28.508 29.700 0.045 0.000 1.327 102 E HN 0.556 nan 8.360 nan 0.000 0.398 103 P HA -0.244 nan 4.420 nan 0.000 0.218 103 P C 1.265 178.698 177.300 0.222 0.000 1.148 103 P CA 1.582 64.790 63.100 0.178 0.000 0.822 103 P CB 0.280 32.063 31.700 0.138 0.000 0.784 104 Q N 0.391 120.278 119.800 0.145 0.000 2.045 104 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 104 Q C 2.366 178.440 176.000 0.123 0.000 0.991 104 Q CA 1.654 57.527 55.803 0.115 0.000 0.851 104 Q CB -2.101 26.679 28.738 0.070 0.000 0.911 104 Q HN 0.134 nan 8.270 nan 0.000 0.418 105 V N 0.468 120.456 119.914 0.124 0.000 2.332 105 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 105 V C 1.986 178.191 176.094 0.185 0.000 1.055 105 V CA 1.907 64.280 62.300 0.122 0.000 1.038 105 V CB -0.784 31.104 31.823 0.108 0.000 0.651 105 V HN 0.278 nan 8.190 nan 0.000 0.450 106 F N 1.753 121.751 119.950 0.080 0.000 2.102 106 F HA -0.080 4.447 4.527 0.000 0.000 0.298 106 F C 2.341 178.247 175.800 0.177 0.000 1.105 106 F CA 1.086 59.148 58.000 0.103 0.000 1.239 106 F CB -0.824 38.196 39.000 0.034 0.000 0.991 106 F HN 0.069 nan 8.300 nan 0.000 0.474 107 A N 0.097 123.010 122.820 0.155 0.000 1.892 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 107 A C 2.284 179.871 177.584 0.005 0.000 1.188 107 A CA 1.906 54.038 52.037 0.158 0.000 0.631 107 A CB -1.002 18.113 19.000 0.192 0.000 0.822 107 A HN 0.475 nan 8.150 nan 0.000 0.447 108 E N -0.404 119.809 120.200 0.023 0.000 2.153 108 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 108 E C 1.952 178.543 176.600 -0.015 0.000 0.988 108 E CA 0.934 57.334 56.400 -0.000 0.000 0.811 108 E CB -0.185 29.526 29.700 0.019 0.000 0.746 108 E HN 0.678 nan 8.360 nan 0.000 0.466 109 L N -0.036 121.184 121.223 -0.005 0.000 2.217 109 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 109 L C 2.401 179.240 176.870 -0.051 0.000 1.107 109 L CA 0.282 55.114 54.840 -0.012 0.000 0.783 109 L CB -0.083 42.031 42.059 0.093 0.000 0.919 109 L HN -0.011 nan 8.230 nan 0.000 0.442 110 V N -0.475 119.410 119.914 -0.049 0.000 2.307 110 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 110 V C 2.490 178.570 176.094 -0.023 0.000 1.045 110 V CA 1.538 63.852 62.300 0.024 0.000 1.024 110 V CB -0.517 31.315 31.823 0.015 0.000 0.651 110 V HN 0.418 nan 8.190 nan 0.000 0.449 111 E N 0.307 120.481 120.200 -0.043 0.000 2.033 111 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 111 E C 2.357 178.919 176.600 -0.063 0.000 1.011 111 E CA 1.136 57.506 56.400 -0.051 0.000 0.815 111 E CB -0.566 29.103 29.700 -0.053 0.000 0.755 111 E HN 0.395 nan 8.360 nan 0.000 0.451 112 R N 0.553 121.010 120.500 -0.072 0.000 2.119 112 R HA -0.127 4.213 4.340 -0.000 0.000 0.246 112 R C 2.237 178.460 176.300 -0.128 0.000 1.146 112 R CA 1.388 57.434 56.100 -0.090 0.000 0.962 112 R CB -0.891 29.355 30.300 -0.090 0.000 0.863 112 R HN 0.247 nan 8.270 nan 0.000 0.442 113 A N 2.287 125.005 122.820 -0.171 0.000 1.835 113 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 113 A C 1.961 179.453 177.584 -0.154 0.000 1.199 113 A CA 2.004 53.896 52.037 -0.241 0.000 0.615 113 A CB -0.471 18.290 19.000 -0.399 0.000 0.838 113 A HN 0.425 nan 8.150 nan 0.000 0.444 114 K N -0.083 120.266 120.400 -0.085 0.000 2.442 114 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 114 K C 1.824 178.393 176.600 -0.053 0.000 1.042 114 K CA 1.035 57.294 56.287 -0.047 0.000 0.958 114 K CB -0.336 32.159 32.500 -0.008 0.000 0.766 114 K HN 0.339 nan 8.250 nan 0.000 0.474 115 A N 2.212 124.992 122.820 -0.068 0.000 1.855 115 A HA 0.122 4.442 4.320 -0.000 0.000 0.213 115 A C 2.486 180.028 177.584 -0.071 0.000 1.195 115 A CA 1.211 53.212 52.037 -0.061 0.000 0.610 115 A CB -0.667 18.296 19.000 -0.061 0.000 0.837 115 A HN 0.379 nan 8.150 nan 0.000 0.444 116 A N -1.311 121.450 122.820 -0.098 0.000 2.125 116 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 116 A C 1.929 179.443 177.584 -0.116 0.000 1.156 116 A CA 1.608 53.578 52.037 -0.111 0.000 0.671 116 A CB -0.339 18.574 19.000 -0.145 0.000 0.794 116 A HN 0.626 nan 8.150 nan 0.000 0.459 117 Q N -0.962 118.776 119.800 -0.104 0.000 2.194 117 Q HA 0.272 4.612 4.340 -0.000 0.000 0.214 117 Q C 0.678 176.659 176.000 -0.032 0.000 0.838 117 Q CA 0.167 55.924 55.803 -0.077 0.000 0.972 117 Q CB 0.357 29.052 28.738 -0.072 0.000 1.131 117 Q HN 0.576 nan 8.270 nan 0.000 0.498 118 G N 0.000 108.779 108.800 -0.035 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 45.088 45.100 -0.021 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925