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 2wrj_1_K DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVVGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.598 176.600 -0.004 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 3 K N 1.222 121.619 120.400 -0.006 0.000 2.143 3 K HA 0.242 4.562 4.320 -0.000 0.000 0.239 3 K C 0.638 177.235 176.600 -0.005 0.000 1.048 3 K CA -0.119 56.165 56.287 -0.004 0.000 0.867 3 K CB 0.835 33.334 32.500 -0.002 0.000 1.088 3 K HN -0.006 nan 8.250 nan 0.000 0.510 4 V N 0.400 120.313 119.914 -0.001 0.000 3.610 4 V HA 0.157 4.277 4.120 -0.000 0.000 0.285 4 V C 0.621 176.710 176.094 -0.008 0.000 1.012 4 V CA -0.627 61.673 62.300 -0.000 0.000 0.975 4 V CB 1.108 32.934 31.823 0.005 0.000 1.247 4 V HN 0.617 nan 8.190 nan 0.000 0.424 5 V N -1.797 118.115 119.914 -0.004 0.000 3.503 5 V HA 1.011 5.131 4.120 -0.000 0.000 0.294 5 V C -0.031 176.065 176.094 0.002 0.000 1.102 5 V CA -0.429 61.858 62.300 -0.022 0.000 0.979 5 V CB 1.029 32.854 31.823 0.004 0.000 1.240 5 V HN 1.383 nan 8.190 nan 0.000 0.444 6 A N -0.692 122.129 122.820 0.001 0.000 2.565 6 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 6 A C -1.239 176.380 177.584 0.058 0.000 1.062 6 A CA -0.097 51.980 52.037 0.067 0.000 0.723 6 A CB 1.833 20.973 19.000 0.233 0.000 1.282 6 A HN 1.670 nan 8.150 nan 0.000 0.400 7 V N 3.918 123.869 119.914 0.060 0.000 2.313 7 V HA 0.384 4.504 4.120 -0.000 0.000 0.262 7 V C -0.545 175.571 176.094 0.037 0.000 1.011 7 V CA -0.256 62.076 62.300 0.054 0.000 0.858 7 V CB 0.699 32.546 31.823 0.040 0.000 1.104 7 V HN 0.819 nan 8.190 nan 0.000 0.456 8 V N 6.182 126.118 119.914 0.038 0.000 2.572 8 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 8 V C 0.755 176.822 176.094 -0.045 0.000 1.039 8 V CA 0.077 62.355 62.300 -0.035 0.000 1.055 8 V CB 1.076 32.809 31.823 -0.149 0.000 0.969 8 V HN 0.721 nan 8.190 nan 0.000 0.482 9 K N 5.690 126.063 120.400 -0.045 0.000 3.045 9 K HA 0.411 4.731 4.320 -0.000 0.000 0.214 9 K C -0.124 176.442 176.600 -0.057 0.000 1.213 9 K CA -0.286 55.978 56.287 -0.038 0.000 1.111 9 K CB 0.424 32.913 32.500 -0.019 0.000 1.454 9 K HN 0.533 nan 8.250 nan 0.000 0.498 10 L N 0.332 121.500 121.223 -0.092 0.000 2.348 10 L HA -0.000 4.340 4.340 -0.000 0.000 0.200 10 L C 0.475 177.296 176.870 -0.081 0.000 1.154 10 L CA 0.223 54.998 54.840 -0.108 0.000 0.856 10 L CB -0.034 41.920 42.059 -0.174 0.000 1.297 10 L HN 0.303 nan 8.230 nan 0.000 0.550 11 Q N 0.332 120.080 119.800 -0.086 0.000 4.082 11 Q HA 0.398 4.738 4.340 -0.000 0.000 0.180 11 Q C -1.709 174.254 176.000 -0.061 0.000 0.863 11 Q CA 0.224 55.993 55.803 -0.056 0.000 0.772 11 Q CB 0.507 29.223 28.738 -0.035 0.000 1.527 11 Q HN 0.356 nan 8.270 nan 0.000 0.441 12 L N 2.600 123.773 121.223 -0.082 0.000 2.307 12 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 12 L C -1.934 174.902 176.870 -0.057 0.000 1.051 12 L CA -1.986 52.810 54.840 -0.074 0.000 0.804 12 L CB 0.969 42.966 42.059 -0.103 0.000 1.197 12 L HN 0.319 nan 8.230 nan 0.000 0.431 13 P HA 0.088 nan 4.420 nan 0.000 0.296 13 P C -0.961 176.318 177.300 -0.035 0.000 1.295 13 P CA -0.444 62.645 63.100 -0.019 0.000 0.754 13 P CB 0.478 32.176 31.700 -0.003 0.000 1.311 14 A N -0.243 122.644 122.820 0.111 0.000 2.294 14 A HA 0.580 4.900 4.320 -0.000 0.000 0.316 14 A C 0.945 178.701 177.584 0.288 0.000 1.359 14 A CA 0.421 52.696 52.037 0.396 0.000 0.956 14 A CB -0.947 18.242 19.000 0.316 0.000 1.155 14 A HN 0.722 nan 8.150 nan 0.000 0.544 15 G N 2.041 111.052 108.800 0.353 0.000 2.604 15 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.205 15 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.205 15 G C 0.704 175.637 174.900 0.055 0.000 1.186 15 G CA 0.153 45.349 45.100 0.160 0.000 0.753 15 G HN 0.897 nan 8.290 nan 0.000 0.526 16 K N 2.014 122.433 120.400 0.031 0.000 2.079 16 K HA 0.515 4.835 4.320 -0.000 0.000 0.255 16 K C 0.126 176.741 176.600 0.024 0.000 1.114 16 K CA 0.590 56.888 56.287 0.018 0.000 1.056 16 K CB -0.500 32.006 32.500 0.009 0.000 1.176 16 K HN 0.744 nan 8.250 nan 0.000 0.353 17 A N 3.783 126.629 122.820 0.043 0.000 2.664 17 A HA 0.231 4.551 4.320 -0.000 0.000 0.338 17 A C -0.343 177.276 177.584 0.058 0.000 1.280 17 A CA -0.702 51.397 52.037 0.104 0.000 0.809 17 A CB 0.443 19.548 19.000 0.176 0.000 1.114 17 A HN 0.635 nan 8.150 nan 0.000 0.479 18 T N -0.408 114.159 114.554 0.022 0.000 2.829 18 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 18 T C -1.792 172.893 174.700 -0.025 0.000 0.999 18 T CA -1.936 60.163 62.100 -0.000 0.000 0.983 18 T CB 1.806 70.671 68.868 -0.006 0.000 0.968 18 T HN 0.205 nan 8.240 nan 0.000 0.446 19 P HA 0.004 nan 4.420 nan 0.000 0.231 19 P C 0.577 177.842 177.300 -0.058 0.000 1.154 19 P CA 0.254 63.320 63.100 -0.055 0.000 0.762 19 P CB -0.447 31.223 31.700 -0.050 0.000 0.790 20 A N 1.269 124.061 122.820 -0.045 0.000 2.477 20 A HA 0.332 4.652 4.320 -0.000 0.000 0.246 20 A C -2.050 175.501 177.584 -0.055 0.000 1.078 20 A CA -1.184 50.827 52.037 -0.043 0.000 0.770 20 A CB -1.035 17.946 19.000 -0.031 0.000 1.011 20 A HN 0.073 nan 8.150 nan 0.000 0.494 21 P HA -0.045 nan 4.420 nan 0.000 0.269 21 P C -1.763 175.500 177.300 -0.062 0.000 1.200 21 P CA -0.345 62.718 63.100 -0.062 0.000 0.779 21 P CB 0.054 31.724 31.700 -0.049 0.000 0.841 22 P HA 0.009 nan 4.420 nan 0.000 0.263 22 P C 0.139 177.370 177.300 -0.114 0.000 1.386 22 P CA 0.485 63.535 63.100 -0.083 0.000 0.797 22 P CB -0.081 31.572 31.700 -0.079 0.000 1.381 23 V N -0.933 118.908 119.914 -0.121 0.000 3.577 23 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 23 V C 1.966 177.980 176.094 -0.133 0.000 1.317 23 V CA 1.149 63.354 62.300 -0.157 0.000 1.169 23 V CB 0.032 31.758 31.823 -0.162 0.000 1.011 23 V HN 0.243 nan 8.190 nan 0.000 0.426 24 G N 1.087 109.826 108.800 -0.102 0.000 2.894 24 G HA2 0.131 4.091 3.960 -0.000 0.000 0.202 24 G HA3 0.131 4.091 3.960 -0.000 0.000 0.202 24 G C -0.134 174.723 174.900 -0.071 0.000 1.130 24 G CA 0.638 45.689 45.100 -0.082 0.000 0.820 24 G HN 0.492 nan 8.290 nan 0.000 0.647 25 P HA 0.080 nan 4.420 nan 0.000 0.219 25 P C 1.649 178.918 177.300 -0.051 0.000 1.150 25 P CA 1.776 64.847 63.100 -0.049 0.000 0.814 25 P CB 0.191 31.865 31.700 -0.043 0.000 0.787 26 A N -0.916 121.858 122.820 -0.076 0.000 2.044 26 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 26 A C 1.709 179.221 177.584 -0.120 0.000 1.169 26 A CA 0.622 52.608 52.037 -0.085 0.000 0.724 26 A CB -0.717 18.217 19.000 -0.111 0.000 0.840 26 A HN 0.111 nan 8.150 nan 0.000 0.463 27 L N -0.389 120.740 121.223 -0.156 0.000 2.928 27 L HA 0.322 4.662 4.340 -0.000 0.000 0.246 27 L C 1.721 178.552 176.870 -0.065 0.000 1.239 27 L CA 0.674 55.403 54.840 -0.185 0.000 1.035 27 L CB 0.547 42.438 42.059 -0.278 0.000 1.360 27 L HN 0.296 nan 8.230 nan 0.000 0.529 28 G N -1.288 107.491 108.800 -0.036 0.000 2.921 28 G HA2 0.002 3.962 3.960 -0.000 0.000 0.213 28 G HA3 0.002 3.962 3.960 -0.000 0.000 0.213 28 G C 0.891 175.791 174.900 0.000 0.000 1.143 28 G CA -0.035 45.049 45.100 -0.027 0.000 0.764 28 G HN 0.469 nan 8.290 nan 0.000 0.542 29 Q N -0.566 119.256 119.800 0.036 0.000 2.175 29 Q HA 0.321 4.661 4.340 -0.000 0.000 0.225 29 Q C 0.685 176.731 176.000 0.077 0.000 0.837 29 Q CA -0.129 55.699 55.803 0.042 0.000 1.032 29 Q CB 0.555 29.318 28.738 0.042 0.000 1.137 29 Q HN 0.451 nan 8.270 nan 0.000 0.483 30 H N -0.139 118.890 119.070 -0.068 0.000 2.657 30 H HA 0.216 4.772 4.556 -0.000 0.000 0.262 30 H C 1.271 176.537 175.328 -0.104 0.000 0.965 30 H CA 1.131 57.134 56.048 -0.075 0.000 1.184 30 H CB 1.055 30.770 29.762 -0.078 0.000 1.443 30 H HN 0.356 nan 8.280 nan 0.000 0.462 31 G N 0.571 109.361 108.800 -0.016 0.000 2.160 31 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 31 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 31 G C 0.343 175.098 174.900 -0.243 0.000 1.008 31 G CA 0.342 45.382 45.100 -0.101 0.000 0.724 31 G HN 0.687 nan 8.290 nan 0.000 0.514 32 A N -0.029 122.619 122.820 -0.287 0.000 2.520 32 A HA 0.449 4.769 4.320 -0.000 0.000 0.245 32 A C 0.880 178.017 177.584 -0.745 0.000 1.072 32 A CA 0.178 51.767 52.037 -0.748 0.000 0.761 32 A CB 0.222 19.001 19.000 -0.368 0.000 1.004 32 A HN 0.448 nan 8.150 nan 0.000 0.499 33 N N 2.920 120.925 118.700 -1.157 0.000 2.605 33 N HA 0.014 4.754 4.740 -0.000 0.000 0.282 33 N C 1.215 176.576 175.510 -0.249 0.000 1.206 33 N CA -0.006 52.759 53.050 -0.474 0.000 1.074 33 N CB -0.099 38.250 38.487 -0.230 0.000 1.434 33 N HN 0.675 nan 8.380 nan 0.000 0.506 34 I N -1.528 118.920 120.570 -0.204 0.000 3.102 34 I HA -0.118 4.052 4.170 -0.000 0.000 0.278 34 I C 0.748 176.865 176.117 -0.001 0.000 1.316 34 I CA 0.709 61.942 61.300 -0.111 0.000 1.425 34 I CB -0.134 37.798 38.000 -0.113 0.000 1.073 34 I HN 0.213 nan 8.210 nan 0.000 0.503 35 M N 0.290 119.906 119.600 0.027 0.000 2.289 35 M HA 0.170 4.650 4.480 -0.000 0.000 0.335 35 M C 0.865 177.245 176.300 0.134 0.000 0.961 35 M CA 0.348 55.694 55.300 0.077 0.000 1.018 35 M CB 0.188 32.811 32.600 0.038 0.000 1.678 35 M HN 0.124 nan 8.290 nan 0.000 0.589 36 E N -0.249 120.066 120.200 0.193 0.000 2.394 36 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 36 E C 0.807 177.650 176.600 0.406 0.000 1.044 36 E CA 0.123 56.688 56.400 0.275 0.000 0.939 36 E CB 0.059 29.959 29.700 0.333 0.000 1.089 36 E HN 0.262 nan 8.360 nan 0.000 0.456 37 F N -1.034 119.005 119.950 0.147 0.000 2.549 37 F HA 0.106 4.633 4.527 -0.000 0.000 0.275 37 F C 1.254 177.174 175.800 0.200 0.000 0.990 37 F CA 0.261 58.351 58.000 0.149 0.000 1.274 37 F CB 0.149 39.089 39.000 -0.099 0.000 1.064 37 F HN -0.038 nan 8.300 nan 0.000 0.715 38 V N 0.866 120.823 119.914 0.071 0.000 3.383 38 V HA 0.026 4.146 4.120 -0.000 0.000 0.272 38 V C 1.679 177.789 176.094 0.026 0.000 1.181 38 V CA 1.790 64.084 62.300 -0.010 0.000 1.171 38 V CB -2.250 29.599 31.823 0.043 0.000 0.800 38 V HN 0.449 nan 8.190 nan 0.000 0.515 39 K N 0.030 120.469 120.400 0.065 0.000 2.412 39 K HA 0.611 4.931 4.320 -0.000 0.000 0.201 39 K C 2.074 178.717 176.600 0.072 0.000 1.275 39 K CA 0.769 57.094 56.287 0.063 0.000 0.910 39 K CB -0.604 31.946 32.500 0.083 0.000 1.346 39 K HN 0.413 nan 8.250 nan 0.000 0.490 40 A N -0.067 122.844 122.820 0.152 0.000 2.014 40 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 40 A C 2.083 179.752 177.584 0.141 0.000 1.163 40 A CA 1.576 53.718 52.037 0.176 0.000 0.652 40 A CB -0.470 18.723 19.000 0.322 0.000 0.808 40 A HN 0.596 nan 8.150 nan 0.000 0.449 41 F N 1.039 120.933 119.950 -0.093 0.000 2.085 41 F HA 0.036 4.563 4.527 -0.000 0.000 0.284 41 F C 1.533 177.220 175.800 -0.187 0.000 1.127 41 F CA 1.363 59.219 58.000 -0.239 0.000 1.164 41 F CB -0.370 38.103 39.000 -0.880 0.000 1.035 41 F HN 0.135 nan 8.300 nan 0.000 0.481 42 N N 1.001 119.531 118.700 -0.283 0.000 2.696 42 N HA -0.096 4.644 4.740 -0.000 0.000 0.196 42 N C 1.336 176.712 175.510 -0.224 0.000 1.220 42 N CA 0.830 53.693 53.050 -0.312 0.000 0.940 42 N CB -0.225 38.220 38.487 -0.071 0.000 0.999 42 N HN 0.485 nan 8.380 nan 0.000 0.447 43 A N 0.170 122.877 122.820 -0.189 0.000 1.942 43 A HA 0.329 4.649 4.320 -0.000 0.000 0.209 43 A C 2.196 179.693 177.584 -0.145 0.000 1.214 43 A CA 0.875 52.843 52.037 -0.115 0.000 0.686 43 A CB -0.165 18.803 19.000 -0.053 0.000 0.871 43 A HN 0.250 nan 8.150 nan 0.000 0.460 44 A N -0.255 122.448 122.820 -0.196 0.000 1.975 44 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 44 A C 2.019 179.448 177.584 -0.259 0.000 1.170 44 A CA 1.905 53.833 52.037 -0.182 0.000 0.656 44 A CB -0.774 18.141 19.000 -0.142 0.000 0.821 44 A HN 0.692 nan 8.150 nan 0.000 0.449 45 T N -3.693 110.581 114.554 -0.467 0.000 3.186 45 T HA 0.533 4.883 4.350 -0.000 0.000 0.257 45 T C 1.131 175.633 174.700 -0.330 0.000 1.029 45 T CA 0.612 62.411 62.100 -0.501 0.000 0.916 45 T CB 0.400 68.659 68.868 -1.015 0.000 1.041 45 T HN 0.357 nan 8.240 nan 0.000 0.562 46 A N 1.434 124.115 122.820 -0.232 0.000 2.169 46 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 46 A C 2.174 179.702 177.584 -0.093 0.000 1.153 46 A CA 0.739 52.693 52.037 -0.139 0.000 0.756 46 A CB -0.696 18.241 19.000 -0.106 0.000 0.813 46 A HN 0.693 nan 8.150 nan 0.000 0.471 47 N N -0.483 118.157 118.700 -0.099 0.000 2.124 47 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 47 N C 1.835 177.326 175.510 -0.031 0.000 1.045 47 N CA 1.261 54.278 53.050 -0.056 0.000 0.846 47 N CB -0.162 38.292 38.487 -0.054 0.000 1.020 47 N HN 0.446 nan 8.380 nan 0.000 0.432 48 M N -0.447 119.129 119.600 -0.041 0.000 2.479 48 M HA 0.009 4.489 4.480 -0.000 0.000 0.269 48 M C 1.869 178.180 176.300 0.019 0.000 1.076 48 M CA 2.175 57.485 55.300 0.017 0.000 1.086 48 M CB -0.536 32.048 32.600 -0.027 0.000 1.230 48 M HN 0.533 nan 8.290 nan 0.000 0.474 49 G N -1.222 107.557 108.800 -0.035 0.000 3.435 49 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.197 49 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.197 49 G C 0.063 174.950 174.900 -0.022 0.000 1.497 49 G CA 0.111 45.200 45.100 -0.017 0.000 1.043 49 G HN 0.459 nan 8.290 nan 0.000 0.466 50 D N 0.280 120.658 120.400 -0.036 0.000 2.568 50 D HA 0.598 5.238 4.640 -0.000 0.000 0.219 50 D C 0.847 176.990 176.300 -0.262 0.000 1.239 50 D CA 0.563 54.513 54.000 -0.083 0.000 1.096 50 D CB 0.133 40.926 40.800 -0.013 0.000 1.198 50 D HN 1.638 nan 8.370 nan 0.000 0.620 51 A N 0.149 122.724 122.820 -0.408 0.000 2.277 51 A HA -0.195 4.125 4.320 -0.000 0.000 0.627 51 A C 0.176 177.651 177.584 -0.181 0.000 0.242 51 A CA 0.103 51.820 52.037 -0.533 0.000 0.209 51 A CB -1.697 16.521 19.000 -1.304 0.000 3.637 51 A HN 0.397 nan 8.150 nan 0.000 0.501 52 I N 1.243 121.762 120.570 -0.085 0.000 2.892 52 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 52 I C 0.565 176.711 176.117 0.049 0.000 1.205 52 I CA 0.157 61.459 61.300 0.003 0.000 1.409 52 I CB 0.698 38.698 38.000 0.000 0.000 1.367 52 I HN 0.486 nan 8.210 nan 0.000 0.597 53 V N 5.939 125.912 119.914 0.099 0.000 2.445 53 V HA 0.248 4.368 4.120 -0.000 0.000 0.283 53 V C -2.260 173.899 176.094 0.110 0.000 1.014 53 V CA -1.554 60.845 62.300 0.165 0.000 0.852 53 V CB 1.242 33.322 31.823 0.428 0.000 1.021 53 V HN 0.584 nan 8.190 nan 0.000 0.435 54 P HA 0.183 nan 4.420 nan 0.000 0.269 54 P C -0.710 176.630 177.300 0.066 0.000 1.211 54 P CA 0.309 63.437 63.100 0.046 0.000 0.781 54 P CB 0.901 32.625 31.700 0.040 0.000 0.877 55 V N 0.795 120.724 119.914 0.025 0.000 3.077 55 V HA 0.326 4.446 4.120 -0.000 0.000 0.299 55 V C -1.602 174.496 176.094 0.007 0.000 1.276 55 V CA -0.561 61.767 62.300 0.046 0.000 0.993 55 V CB 2.179 34.019 31.823 0.029 0.000 1.076 55 V HN 0.535 nan 8.190 nan 0.000 0.434 56 E N 4.938 125.165 120.200 0.045 0.000 2.207 56 E HA 0.506 4.856 4.350 -0.000 0.000 0.250 56 E C -1.490 175.147 176.600 0.061 0.000 0.890 56 E CA -0.699 55.717 56.400 0.026 0.000 0.749 56 E CB 1.164 30.881 29.700 0.028 0.000 1.193 56 E HN 0.614 nan 8.360 nan 0.000 0.423 57 I N 3.628 124.206 120.570 0.014 0.000 2.301 57 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 57 I C 0.074 176.310 176.117 0.198 0.000 1.046 57 I CA -0.130 61.206 61.300 0.060 0.000 1.282 57 I CB 1.458 39.374 38.000 -0.141 0.000 1.409 57 I HN 0.264 nan 8.210 nan 0.000 0.484 58 T N 7.059 121.713 114.554 0.166 0.000 2.771 58 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 58 T C 0.020 174.468 174.700 -0.421 0.000 0.982 58 T CA -0.363 61.744 62.100 0.012 0.000 0.978 58 T CB 1.243 70.083 68.868 -0.047 0.000 0.930 58 T HN 0.420 nan 8.240 nan 0.000 0.447 59 I N 2.617 122.743 120.570 -0.740 0.000 2.918 59 I HA 0.575 4.745 4.170 -0.000 0.000 0.316 59 I C -0.912 174.722 176.117 -0.805 0.000 1.001 59 I CA -0.622 60.039 61.300 -1.065 0.000 1.142 59 I CB 1.233 38.469 38.000 -1.273 0.000 1.356 59 I HN 0.589 nan 8.210 nan 0.000 0.524 60 Y N 2.576 122.800 120.300 -0.128 0.000 3.338 60 Y HA 0.581 5.131 4.550 -0.000 0.000 0.293 60 Y C 1.110 176.980 175.900 -0.051 0.000 1.809 60 Y CA 0.061 58.125 58.100 -0.060 0.000 0.882 60 Y CB -0.370 38.075 38.460 -0.024 0.000 1.367 60 Y HN 0.490 nan 8.280 nan 0.000 0.672 61 A N 0.119 123.050 122.820 0.185 0.000 1.909 61 A HA 0.000 4.320 4.320 -0.000 0.000 0.210 61 A C 1.414 179.036 177.584 0.062 0.000 1.273 61 A CA 0.983 53.070 52.037 0.083 0.000 0.654 61 A CB -1.030 18.006 19.000 0.060 0.000 0.945 61 A HN 0.766 nan 8.150 nan 0.000 0.471 62 D N -0.306 120.140 120.400 0.076 0.000 2.420 62 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 62 D C -0.045 176.286 176.300 0.052 0.000 1.017 62 D CA 0.854 54.888 54.000 0.057 0.000 0.951 62 D CB -0.423 40.413 40.800 0.060 0.000 0.877 62 D HN 0.470 nan 8.370 nan 0.000 0.528 63 R N -0.459 120.068 120.500 0.046 0.000 3.390 63 R HA -0.122 4.218 4.340 -0.000 0.000 0.280 63 R C -0.417 175.897 176.300 0.024 0.000 1.126 63 R CA 0.711 56.817 56.100 0.010 0.000 0.757 63 R CB -2.491 27.808 30.300 -0.002 0.000 1.296 63 R HN 0.482 nan 8.270 nan 0.000 0.431 64 S N -0.079 115.672 115.700 0.085 0.000 2.621 64 S HA 0.861 5.331 4.470 -0.000 0.000 0.302 64 S C 0.070 174.761 174.600 0.153 0.000 1.093 64 S CA -0.960 57.347 58.200 0.178 0.000 1.017 64 S CB 2.270 65.635 63.200 0.274 0.000 1.077 64 S HN 0.382 nan 8.310 nan 0.000 0.517 65 F N -0.598 119.333 119.950 -0.032 0.000 2.661 65 F HA 0.921 5.448 4.527 -0.000 0.000 0.347 65 F C -0.220 175.614 175.800 0.056 0.000 1.086 65 F CA -0.866 57.081 58.000 -0.089 0.000 1.016 65 F CB 1.603 40.686 39.000 0.138 0.000 1.368 65 F HN 0.754 nan 8.300 nan 0.000 0.505 66 T N 0.735 115.168 114.554 -0.201 0.000 2.786 66 T HA 0.598 4.948 4.350 -0.000 0.000 0.316 66 T C -2.243 172.471 174.700 0.025 0.000 1.503 66 T CA -0.608 61.383 62.100 -0.181 0.000 1.019 66 T CB 1.629 70.505 68.868 0.015 0.000 1.415 66 T HN 1.110 nan 8.240 nan 0.000 0.496 67 F N 0.902 120.692 119.950 -0.266 0.000 2.683 67 F HA 0.693 5.220 4.527 -0.000 0.000 0.333 67 F C -2.088 173.664 175.800 -0.080 0.000 1.160 67 F CA -1.160 56.739 58.000 -0.170 0.000 1.099 67 F CB 0.138 38.998 39.000 -0.232 0.000 1.344 67 F HN 0.381 nan 8.300 nan 0.000 0.534 68 V N 2.705 122.589 119.914 -0.051 0.000 2.513 68 V HA 0.786 4.906 4.120 -0.000 0.000 0.299 68 V C -0.029 176.083 176.094 0.031 0.000 1.035 68 V CA -0.165 62.089 62.300 -0.078 0.000 0.889 68 V CB 2.132 33.926 31.823 -0.048 0.000 0.988 68 V HN 1.046 nan 8.190 nan 0.000 0.440 69 T N 1.803 116.390 114.554 0.053 0.000 2.895 69 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 69 T C -0.288 174.461 174.700 0.082 0.000 1.014 69 T CA -0.835 61.335 62.100 0.116 0.000 1.037 69 T CB 2.171 71.174 68.868 0.225 0.000 1.006 69 T HN 0.400 nan 8.240 nan 0.000 0.468 70 K N 1.026 121.474 120.400 0.080 0.000 2.760 70 K HA 0.582 4.902 4.320 -0.000 0.000 0.285 70 K C 0.796 177.440 176.600 0.073 0.000 1.016 70 K CA -0.544 55.780 56.287 0.061 0.000 1.087 70 K CB 0.219 32.748 32.500 0.049 0.000 1.427 70 K HN 0.937 nan 8.250 nan 0.000 0.524 71 T N -0.526 114.065 114.554 0.061 0.000 2.902 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 71 T C -2.355 172.388 174.700 0.071 0.000 0.992 71 T CA -1.795 60.345 62.100 0.067 0.000 1.015 71 T CB 1.058 69.963 68.868 0.061 0.000 1.044 71 T HN 0.287 nan 8.240 nan 0.000 0.520 72 P HA 0.314 nan 4.420 nan 0.000 0.275 72 P C -2.716 174.643 177.300 0.097 0.000 1.227 72 P CA -1.574 61.560 63.100 0.058 0.000 0.781 72 P CB -0.623 31.080 31.700 0.006 0.000 0.906 73 P HA -0.165 nan 4.420 nan 0.000 0.264 73 P C 0.935 178.311 177.300 0.127 0.000 1.156 73 P CA 0.790 63.946 63.100 0.093 0.000 0.756 73 P CB 0.020 31.771 31.700 0.085 0.000 0.764 74 A N 2.993 125.866 122.820 0.087 0.000 2.178 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 74 A C 2.152 179.780 177.584 0.073 0.000 1.157 74 A CA 1.799 53.880 52.037 0.073 0.000 0.689 74 A CB -0.842 18.185 19.000 0.045 0.000 0.787 74 A HN 0.510 nan 8.150 nan 0.000 0.465 75 S N -2.376 113.379 115.700 0.093 0.000 2.575 75 S HA 0.062 4.532 4.470 -0.000 0.000 0.215 75 S C 1.399 176.072 174.600 0.121 0.000 0.966 75 S CA 0.344 58.594 58.200 0.084 0.000 0.911 75 S CB -0.415 62.831 63.200 0.077 0.000 0.780 75 S HN 0.673 nan 8.310 nan 0.000 0.514 76 Y N 2.799 123.113 120.300 0.024 0.000 2.159 76 Y HA 0.131 4.681 4.550 -0.000 0.000 0.285 76 Y C 1.712 177.624 175.900 0.020 0.000 1.106 76 Y CA 1.560 59.675 58.100 0.025 0.000 1.095 76 Y CB -0.768 37.710 38.460 0.030 0.000 1.015 76 Y HN 0.230 nan 8.280 nan 0.000 0.491 77 L N 0.328 121.411 121.223 -0.232 0.000 2.263 77 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 77 L C 2.440 179.185 176.870 -0.208 0.000 1.111 77 L CA 1.783 56.441 54.840 -0.303 0.000 0.773 77 L CB -0.969 41.046 42.059 -0.074 0.000 0.906 77 L HN 0.379 nan 8.230 nan 0.000 0.439 78 I N -0.230 120.268 120.570 -0.119 0.000 3.059 78 I HA -0.119 4.051 4.170 -0.000 0.000 0.270 78 I C 2.580 178.650 176.117 -0.079 0.000 1.238 78 I CA 0.623 61.881 61.300 -0.071 0.000 1.478 78 I CB -0.016 37.970 38.000 -0.023 0.000 1.097 78 I HN 0.226 nan 8.210 nan 0.000 0.455 79 R N 1.021 121.452 120.500 -0.114 0.000 2.127 79 R HA -0.056 4.284 4.340 -0.000 0.000 0.217 79 R C 2.149 178.385 176.300 -0.107 0.000 1.074 79 R CA 1.182 57.234 56.100 -0.080 0.000 0.991 79 R CB -0.082 30.197 30.300 -0.036 0.000 0.895 79 R HN 0.431 nan 8.270 nan 0.000 0.450 80 K N 0.305 120.588 120.400 -0.196 0.000 2.186 80 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 80 K C 1.215 177.751 176.600 -0.107 0.000 1.052 80 K CA 1.085 57.276 56.287 -0.162 0.000 0.965 80 K CB 0.179 32.531 32.500 -0.246 0.000 0.746 80 K HN -0.055 nan 8.250 nan 0.000 0.457 81 A N 1.056 123.812 122.820 -0.107 0.000 2.916 81 A HA 0.532 4.852 4.320 -0.000 0.000 0.254 81 A C 0.812 178.371 177.584 -0.042 0.000 1.544 81 A CA 0.226 52.224 52.037 -0.065 0.000 1.224 81 A CB -0.575 18.389 19.000 -0.060 0.000 1.012 81 A HN 0.492 nan 8.150 nan 0.000 0.636 82 A N -1.912 120.884 122.820 -0.040 0.000 2.367 82 A HA 0.439 4.759 4.320 -0.000 0.000 0.205 82 A C 1.329 178.899 177.584 -0.025 0.000 2.285 82 A CA 0.552 52.573 52.037 -0.026 0.000 1.302 82 A CB -0.919 18.067 19.000 -0.022 0.000 0.846 82 A HN 2.061 nan 8.150 nan 0.000 0.470 83 G N -0.020 108.763 108.800 -0.029 0.000 2.198 83 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 83 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 83 G C 0.128 175.017 174.900 -0.019 0.000 1.025 83 G CA 0.845 45.931 45.100 -0.022 0.000 0.769 83 G HN 0.794 nan 8.290 nan 0.000 0.507 84 L N -1.571 119.638 121.223 -0.023 0.000 2.365 84 L HA 0.713 5.053 4.340 -0.000 0.000 0.267 84 L C 1.258 178.128 176.870 -0.000 0.000 1.033 84 L CA -0.716 54.116 54.840 -0.013 0.000 0.802 84 L CB 1.296 43.347 42.059 -0.014 0.000 1.267 84 L HN 0.309 nan 8.230 nan 0.000 0.457 85 E N -0.458 119.752 120.200 0.017 0.000 3.454 85 E HA 0.096 4.446 4.350 -0.000 0.000 0.208 85 E C -0.650 175.984 176.600 0.056 0.000 1.153 85 E CA -0.403 56.022 56.400 0.041 0.000 1.553 85 E CB 0.436 30.161 29.700 0.041 0.000 1.423 85 E HN 0.374 nan 8.360 nan 0.000 0.662 86 K N 1.381 121.814 120.400 0.054 0.000 2.168 86 K HA 0.508 4.828 4.320 -0.000 0.000 0.239 86 K C 0.883 177.519 176.600 0.060 0.000 0.999 86 K CA -0.200 56.135 56.287 0.080 0.000 0.900 86 K CB 1.369 33.950 32.500 0.134 0.000 1.111 86 K HN 0.089 nan 8.250 nan 0.000 0.452 87 G N 0.586 109.436 108.800 0.084 0.000 2.800 87 G HA2 0.069 4.029 3.960 -0.000 0.000 0.190 87 G HA3 0.069 4.029 3.960 -0.000 0.000 0.190 87 G C 0.509 175.423 174.900 0.024 0.000 1.468 87 G CA 1.472 46.607 45.100 0.059 0.000 0.840 87 G HN 0.809 nan 8.290 nan 0.000 0.588 88 A N -2.967 119.877 122.820 0.039 0.000 2.449 88 A HA 0.457 4.777 4.320 -0.000 0.000 0.238 88 A C 0.646 178.243 177.584 0.022 0.000 1.009 88 A CA 1.083 53.089 52.037 -0.052 0.000 1.136 88 A CB -0.634 18.351 19.000 -0.025 0.000 1.152 88 A HN 0.773 nan 8.150 nan 0.000 0.469 89 H N 0.244 119.320 119.070 0.011 0.000 5.079 89 H HA -0.221 4.335 4.556 -0.000 0.000 0.060 89 H C 0.171 175.504 175.328 0.009 0.000 0.559 89 H CA 1.916 57.970 56.048 0.010 0.000 0.996 89 H CB -0.881 28.887 29.762 0.009 0.000 0.490 89 H HN 0.510 nan 8.280 nan 0.000 0.776 90 K N 2.152 122.640 120.400 0.146 0.000 2.540 90 K HA 0.338 4.658 4.320 -0.000 0.000 0.218 90 K C -2.816 173.812 176.600 0.047 0.000 1.017 90 K CA -1.534 54.800 56.287 0.077 0.000 1.029 90 K CB 2.068 34.608 32.500 0.066 0.000 1.348 90 K HN 0.094 nan 8.250 nan 0.000 0.508 91 P HA -0.091 nan 4.420 nan 0.000 0.267 91 P C 0.959 178.272 177.300 0.021 0.000 1.201 91 P CA 0.963 64.080 63.100 0.028 0.000 0.775 91 P CB 0.741 32.458 31.700 0.028 0.000 0.854 92 G N 1.699 110.510 108.800 0.017 0.000 5.219 92 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 92 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 92 G C 1.509 176.417 174.900 0.013 0.000 1.495 92 G CA 0.272 45.381 45.100 0.015 0.000 0.988 92 G HN 0.596 nan 8.290 nan 0.000 0.707 93 R N 2.693 123.200 120.500 0.013 0.000 2.148 93 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 93 R C 0.821 177.125 176.300 0.006 0.000 1.088 93 R CA 1.750 57.857 56.100 0.011 0.000 0.985 93 R CB -0.200 30.107 30.300 0.012 0.000 0.880 93 R HN 0.625 nan 8.270 nan 0.000 0.451 94 E N 1.398 121.600 120.200 0.004 0.000 2.114 94 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 94 E C -1.248 175.345 176.600 -0.011 0.000 0.896 94 E CA -0.595 55.801 56.400 -0.006 0.000 0.750 94 E CB 0.862 30.554 29.700 -0.013 0.000 1.121 94 E HN -0.188 nan 8.360 nan 0.000 0.413 95 K N 2.675 123.069 120.400 -0.010 0.000 2.183 95 K HA 0.252 4.572 4.320 -0.000 0.000 0.274 95 K C 0.125 176.713 176.600 -0.020 0.000 1.009 95 K CA -0.350 55.931 56.287 -0.010 0.000 0.888 95 K CB 1.856 34.355 32.500 -0.002 0.000 1.078 95 K HN 0.302 nan 8.250 nan 0.000 0.459 96 V N 0.761 120.660 119.914 -0.026 0.000 3.477 96 V HA 0.422 4.542 4.120 -0.000 0.000 0.297 96 V C 0.573 176.653 176.094 -0.024 0.000 1.433 96 V CA 0.162 62.442 62.300 -0.034 0.000 1.052 96 V CB 0.214 32.004 31.823 -0.055 0.000 0.895 96 V HN 0.854 nan 8.190 nan 0.000 0.438 97 G N 0.871 109.662 108.800 -0.015 0.000 2.342 97 G HA2 0.661 4.621 3.960 -0.000 0.000 0.297 97 G HA3 0.661 4.621 3.960 -0.000 0.000 0.297 97 G C -1.557 173.341 174.900 -0.003 0.000 1.313 97 G CA -0.610 44.483 45.100 -0.011 0.000 0.830 97 G HN 0.333 nan 8.290 nan 0.000 0.506 98 R N -1.518 118.982 120.500 0.001 0.000 2.728 98 R HA 0.711 5.051 4.340 -0.000 0.000 0.274 98 R C -1.992 174.318 176.300 0.016 0.000 1.032 98 R CA -1.000 55.107 56.100 0.012 0.000 0.866 98 R CB 1.209 31.520 30.300 0.019 0.000 1.263 98 R HN 0.513 nan 8.270 nan 0.000 0.475 99 I N 1.982 122.570 120.570 0.031 0.000 2.533 99 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 99 I C 0.694 176.858 176.117 0.079 0.000 1.056 99 I CA -0.400 60.923 61.300 0.039 0.000 1.057 99 I CB 2.282 40.298 38.000 0.026 0.000 1.240 99 I HN 0.947 nan 8.210 nan 0.000 0.423 100 T N 1.010 115.615 114.554 0.086 0.000 2.698 100 T HA 0.057 4.407 4.350 -0.000 0.000 0.295 100 T C 0.952 175.797 174.700 0.242 0.000 1.007 100 T CA -0.005 62.181 62.100 0.143 0.000 0.980 100 T CB 0.639 69.561 68.868 0.091 0.000 1.036 100 T HN 0.515 nan 8.240 nan 0.000 0.526 101 W N 1.211 122.507 121.300 -0.006 0.000 2.525 101 W HA 0.082 4.742 4.660 -0.000 0.000 0.259 101 W C 2.417 178.934 176.519 -0.004 0.000 1.253 101 W CA 0.690 58.033 57.345 -0.004 0.000 1.262 101 W CB -0.492 28.966 29.460 -0.004 0.000 1.122 101 W HN 0.991 nan 8.180 nan 0.000 0.607 102 E N -1.403 118.920 120.200 0.204 0.000 2.201 102 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 102 E C 1.661 178.301 176.600 0.067 0.000 0.957 102 E CA 0.327 56.795 56.400 0.113 0.000 0.858 102 E CB -0.890 28.864 29.700 0.089 0.000 0.816 102 E HN 0.219 nan 8.360 nan 0.000 0.475 103 Q N 0.835 120.673 119.800 0.064 0.000 2.364 103 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 103 Q C 2.161 178.175 176.000 0.023 0.000 0.977 103 Q CA 1.158 56.982 55.803 0.035 0.000 0.885 103 Q CB 0.266 29.022 28.738 0.031 0.000 0.941 103 Q HN 0.243 nan 8.270 nan 0.000 0.464 104 V N -0.202 119.729 119.914 0.028 0.000 2.825 104 V HA -0.035 4.085 4.120 -0.000 0.000 0.246 104 V C 1.603 177.692 176.094 -0.007 0.000 1.068 104 V CA 0.696 62.997 62.300 0.002 0.000 1.088 104 V CB 0.130 31.941 31.823 -0.019 0.000 0.733 104 V HN 0.340 nan 8.190 nan 0.000 0.468 105 L N 0.564 121.789 121.223 0.004 0.000 2.554 105 L HA 0.037 4.377 4.340 -0.000 0.000 0.226 105 L C 2.358 179.232 176.870 0.008 0.000 1.137 105 L CA 1.336 56.176 54.840 0.000 0.000 0.863 105 L CB -0.027 42.040 42.059 0.013 0.000 0.985 105 L HN 0.642 nan 8.230 nan 0.000 0.451 106 E N -0.502 119.704 120.200 0.011 0.000 2.166 106 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 106 E C 2.040 178.643 176.600 0.006 0.000 0.967 106 E CA 0.416 56.822 56.400 0.010 0.000 0.840 106 E CB -0.157 29.549 29.700 0.011 0.000 0.795 106 E HN 0.450 nan 8.360 nan 0.000 0.470 107 I N 1.889 122.461 120.570 0.003 0.000 2.353 107 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 107 I C 2.565 178.685 176.117 0.006 0.000 1.119 107 I CA 0.863 62.165 61.300 0.003 0.000 1.417 107 I CB -0.260 37.739 38.000 -0.001 0.000 1.078 107 I HN 0.195 nan 8.210 nan 0.000 0.421 108 A N 0.885 123.705 122.820 0.000 0.000 2.186 108 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 108 A C 2.154 179.739 177.584 0.002 0.000 1.159 108 A CA 1.477 53.513 52.037 -0.002 0.000 0.680 108 A CB -0.431 18.562 19.000 -0.012 0.000 0.787 108 A HN 0.385 nan 8.150 nan 0.000 0.467 109 K N -1.215 119.188 120.400 0.005 0.000 2.166 109 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 109 K C 2.182 178.788 176.600 0.011 0.000 1.052 109 K CA 1.044 57.335 56.287 0.007 0.000 0.969 109 K CB -0.099 32.405 32.500 0.007 0.000 0.761 109 K HN 0.545 nan 8.250 nan 0.000 0.459 110 Q N 1.151 120.960 119.800 0.015 0.000 2.226 110 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 110 Q C 0.597 176.613 176.000 0.027 0.000 0.975 110 Q CA 1.402 57.218 55.803 0.022 0.000 0.866 110 Q CB 0.341 29.095 28.738 0.027 0.000 0.915 110 Q HN 0.087 nan 8.270 nan 0.000 0.440 111 K N -0.666 119.748 120.400 0.024 0.000 2.506 111 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 111 K C 1.213 177.823 176.600 0.017 0.000 1.045 111 K CA -0.115 56.187 56.287 0.025 0.000 1.074 111 K CB 0.511 33.030 32.500 0.031 0.000 0.842 111 K HN 0.267 nan 8.250 nan 0.000 0.514 112 M N 0.534 120.141 119.600 0.012 0.000 2.374 112 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 112 M C -1.154 175.151 176.300 0.008 0.000 1.067 112 M CA 0.977 56.281 55.300 0.007 0.000 1.103 112 M CB -1.147 31.456 32.600 0.004 0.000 1.402 112 M HN -0.230 nan 8.290 nan 0.000 0.444 113 P HA 0.199 nan 4.420 nan 0.000 0.244 113 P C -0.704 176.603 177.300 0.012 0.000 1.632 113 P CA 0.311 63.417 63.100 0.010 0.000 0.944 113 P CB 0.211 31.917 31.700 0.010 0.000 1.569 114 D N -0.992 119.416 120.400 0.013 0.000 2.829 114 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 114 D C 1.913 178.220 176.300 0.012 0.000 1.304 114 D CA 0.094 54.103 54.000 0.015 0.000 1.197 114 D CB -0.218 40.595 40.800 0.021 0.000 1.501 114 D HN 0.027 nan 8.370 nan 0.000 0.424 115 L N 0.877 122.106 121.223 0.011 0.000 1.998 115 L HA -0.174 4.166 4.340 -0.000 0.000 0.244 115 L C 1.824 178.697 176.870 0.005 0.000 1.083 115 L CA 1.574 56.419 54.840 0.007 0.000 0.866 115 L CB -0.521 41.540 42.059 0.004 0.000 0.918 115 L HN 0.172 nan 8.230 nan 0.000 0.426 116 N N -2.547 116.155 118.700 0.002 0.000 2.323 116 N HA -0.073 4.667 4.740 -0.000 0.000 0.318 116 N C 0.453 175.962 175.510 -0.001 0.000 0.772 116 N CA 0.735 53.786 53.050 0.001 0.000 0.619 116 N CB 0.192 38.679 38.487 0.001 0.000 2.293 116 N HN 0.497 nan 8.380 nan 0.000 1.086 117 T N 0.468 115.020 114.554 -0.003 0.000 2.856 117 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 117 T C 0.800 175.497 174.700 -0.004 0.000 1.062 117 T CA 0.927 63.023 62.100 -0.005 0.000 1.083 117 T CB 0.878 69.740 68.868 -0.009 0.000 0.984 117 T HN 0.259 nan 8.240 nan 0.000 0.542 118 T N -0.468 114.084 114.554 -0.005 0.000 3.308 118 T HA 0.393 4.743 4.350 -0.000 0.000 0.270 118 T C -0.379 174.318 174.700 -0.005 0.000 0.992 118 T CA -0.790 61.308 62.100 -0.003 0.000 0.931 118 T CB -0.097 68.769 68.868 -0.002 0.000 1.142 118 T HN 0.654 nan 8.240 nan 0.000 0.525 119 D N 0.176 120.571 120.400 -0.008 0.000 2.961 119 D HA 0.562 5.202 4.640 -0.000 0.000 0.257 119 D C 0.779 177.072 176.300 -0.013 0.000 1.211 119 D CA -0.660 53.334 54.000 -0.010 0.000 1.066 119 D CB 1.249 42.040 40.800 -0.014 0.000 1.291 119 D HN 0.121 nan 8.370 nan 0.000 0.629 120 L N -0.396 120.815 121.223 -0.019 0.000 3.712 120 L HA 0.050 4.390 4.340 -0.000 0.000 0.357 120 L C 1.208 178.053 176.870 -0.042 0.000 1.071 120 L CA 0.122 54.947 54.840 -0.025 0.000 1.346 120 L CB 0.822 42.871 42.059 -0.017 0.000 1.923 120 L HN 0.027 nan 8.230 nan 0.000 0.621 121 E N 1.272 121.446 120.200 -0.043 0.000 2.274 121 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 121 E C 1.905 178.466 176.600 -0.064 0.000 0.996 121 E CA 1.185 57.547 56.400 -0.063 0.000 0.840 121 E CB 0.049 29.719 29.700 -0.050 0.000 0.772 121 E HN 0.471 nan 8.360 nan 0.000 0.491 122 A N 0.568 123.361 122.820 -0.045 0.000 1.909 122 A HA 0.391 4.711 4.320 -0.000 0.000 0.209 122 A C 2.261 179.822 177.584 -0.037 0.000 1.247 122 A CA 0.808 52.822 52.037 -0.039 0.000 0.660 122 A CB -0.740 18.244 19.000 -0.027 0.000 0.910 122 A HN 0.233 nan 8.150 nan 0.000 0.465 123 A N 0.468 123.270 122.820 -0.030 0.000 1.873 123 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 123 A C 2.493 180.057 177.584 -0.032 0.000 1.193 123 A CA 2.574 54.597 52.037 -0.024 0.000 0.629 123 A CB -1.251 17.739 19.000 -0.017 0.000 0.826 123 A HN 1.202 nan 8.150 nan 0.000 0.447 124 A N -0.412 122.381 122.820 -0.045 0.000 1.986 124 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 124 A C 2.196 179.737 177.584 -0.072 0.000 1.171 124 A CA 1.696 53.698 52.037 -0.059 0.000 0.640 124 A CB -0.510 18.442 19.000 -0.080 0.000 0.811 124 A HN 0.603 nan 8.150 nan 0.000 0.451 125 R N -1.201 119.253 120.500 -0.076 0.000 2.115 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 125 R C 2.035 178.305 176.300 -0.050 0.000 1.111 125 R CA 1.506 57.560 56.100 -0.077 0.000 0.976 125 R CB -0.352 29.904 30.300 -0.074 0.000 0.870 125 R HN 0.556 nan 8.270 nan 0.000 0.445 126 M N 0.045 119.624 119.600 -0.036 0.000 2.374 126 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 126 M C 1.596 177.886 176.300 -0.017 0.000 1.067 126 M CA 1.062 56.350 55.300 -0.021 0.000 1.103 126 M CB 0.107 32.699 32.600 -0.013 0.000 1.402 126 M HN 0.084 nan 8.290 nan 0.000 0.444 127 I N -0.315 120.240 120.570 -0.024 0.000 2.429 127 I HA -0.018 4.152 4.170 -0.000 0.000 0.247 127 I C 2.572 178.674 176.117 -0.024 0.000 1.099 127 I CA 1.028 62.317 61.300 -0.019 0.000 1.422 127 I CB -1.650 36.337 38.000 -0.021 0.000 1.112 127 I HN 0.133 nan 8.210 nan 0.000 0.430 128 A N 1.079 123.873 122.820 -0.044 0.000 2.070 128 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 128 A C 2.383 179.947 177.584 -0.033 0.000 1.159 128 A CA 1.609 53.616 52.037 -0.050 0.000 0.656 128 A CB -1.111 17.832 19.000 -0.095 0.000 0.800 128 A HN 0.445 nan 8.150 nan 0.000 0.453 129 G N -1.031 107.752 108.800 -0.028 0.000 2.396 129 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 129 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 129 G C 1.518 176.414 174.900 -0.006 0.000 1.166 129 G CA 0.937 46.027 45.100 -0.017 0.000 0.793 129 G HN 0.474 nan 8.290 nan 0.000 0.533 130 S N 1.045 116.743 115.700 -0.003 0.000 2.603 130 S HA 0.241 4.711 4.470 -0.000 0.000 0.229 130 S C 2.325 176.929 174.600 0.007 0.000 0.972 130 S CA 0.590 58.794 58.200 0.006 0.000 0.935 130 S CB 0.053 63.258 63.200 0.010 0.000 0.769 130 S HN 0.572 nan 8.310 nan 0.000 0.536 131 A N 2.582 125.403 122.820 0.002 0.000 1.843 131 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 131 A C 1.989 179.578 177.584 0.010 0.000 1.202 131 A CA 0.617 52.657 52.037 0.005 0.000 0.607 131 A CB -0.294 18.708 19.000 0.003 0.000 0.847 131 A HN 0.379 nan 8.150 nan 0.000 0.445 132 R N 0.449 120.954 120.500 0.008 0.000 2.323 132 R HA 0.099 4.439 4.340 -0.000 0.000 0.198 132 R C 1.493 177.801 176.300 0.014 0.000 0.988 132 R CA 0.692 56.799 56.100 0.011 0.000 1.041 132 R CB -0.121 30.185 30.300 0.010 0.000 0.926 132 R HN 0.445 nan 8.270 nan 0.000 0.476 133 S N 0.995 116.704 115.700 0.014 0.000 2.478 133 S HA 0.018 4.488 4.470 -0.000 0.000 0.222 133 S C 1.571 176.186 174.600 0.025 0.000 1.008 133 S CA 0.633 58.843 58.200 0.018 0.000 0.928 133 S CB 0.276 63.486 63.200 0.017 0.000 0.781 133 S HN 0.412 nan 8.310 nan 0.000 0.518 134 M N -1.174 118.441 119.600 0.024 0.000 2.511 134 M HA 0.510 4.990 4.480 -0.000 0.000 0.387 134 M C 0.627 176.940 176.300 0.022 0.000 1.112 134 M CA -0.130 55.188 55.300 0.030 0.000 0.921 134 M CB 0.450 33.068 32.600 0.030 0.000 1.501 134 M HN 0.059 nan 8.290 nan 0.000 0.538 135 G N 1.996 110.807 108.800 0.018 0.000 2.333 135 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.296 135 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.296 135 G C -0.425 174.478 174.900 0.006 0.000 1.059 135 G CA 0.394 45.502 45.100 0.012 0.000 1.050 135 G HN 0.754 nan 8.290 nan 0.000 0.508 136 V N 1.145 121.064 119.914 0.009 0.000 2.315 136 V HA 0.508 4.628 4.120 -0.000 0.000 0.265 136 V C 0.778 176.881 176.094 0.015 0.000 1.019 136 V CA -0.134 62.170 62.300 0.008 0.000 0.824 136 V CB 0.394 32.220 31.823 0.004 0.000 1.072 136 V HN 0.745 nan 8.190 nan 0.000 0.448 137 E N 3.831 124.043 120.200 0.019 0.000 2.485 137 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 137 E C -0.676 175.952 176.600 0.045 0.000 1.090 137 E CA -0.270 56.149 56.400 0.032 0.000 0.987 137 E CB 0.760 30.479 29.700 0.032 0.000 0.974 137 E HN 0.380 nan 8.360 nan 0.000 0.455 138 V N 3.214 123.170 119.914 0.070 0.000 2.350 138 V HA 0.083 4.203 4.120 -0.000 0.000 0.276 138 V C 0.064 176.257 176.094 0.165 0.000 1.028 138 V CA -0.938 61.428 62.300 0.110 0.000 0.860 138 V CB 1.283 33.170 31.823 0.107 0.000 0.990 138 V HN 0.548 nan 8.190 nan 0.000 0.453 139 V N 5.341 125.336 119.914 0.136 0.000 2.557 139 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 139 V C 1.018 177.195 176.094 0.138 0.000 1.026 139 V CA 1.004 63.363 62.300 0.099 0.000 1.137 139 V CB 0.271 32.126 31.823 0.053 0.000 0.917 139 V HN 1.033 nan 8.190 nan 0.000 0.484 140 G N 2.671 111.472 108.800 0.002 0.000 2.725 140 G HA2 0.967 4.927 3.960 -0.000 0.000 0.288 140 G HA3 0.967 4.927 3.960 -0.000 0.000 0.288 140 G C -0.907 173.769 174.900 -0.373 0.000 1.399 140 G CA -0.097 44.804 45.100 -0.331 0.000 0.859 140 G HN 1.268 nan 8.290 nan 0.000 0.479 141 A N 0.000 122.469 122.820 -0.585 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 nan 52.037 nan 0.000 0.836 141 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486