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 2wrl_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 0.000 176.597 176.600 -0.004 0.000 0.988 2 K CA 0.000 56.284 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 1.176 121.572 120.400 -0.007 0.000 2.143 3 K HA 0.254 4.574 4.320 0.000 0.000 0.239 3 K C 0.663 177.260 176.600 -0.006 0.000 1.048 3 K CA -0.080 56.204 56.287 -0.004 0.000 0.867 3 K CB 0.758 33.257 32.500 -0.002 0.000 1.088 3 K HN 0.005 nan 8.250 nan 0.000 0.510 4 V N 0.000 119.913 119.914 -0.002 0.000 3.553 4 V HA 0.301 4.421 4.120 0.000 0.000 0.287 4 V C 0.294 176.382 176.094 -0.010 0.000 1.111 4 V CA -0.699 61.600 62.300 -0.002 0.000 0.950 4 V CB 1.225 33.051 31.823 0.005 0.000 1.243 4 V HN 0.647 nan 8.190 nan 0.000 0.443 5 V N -2.714 117.196 119.914 -0.006 0.000 3.158 5 V HA 1.047 5.167 4.120 0.000 0.000 0.315 5 V C -0.410 175.689 176.094 0.007 0.000 1.148 5 V CA -0.687 61.596 62.300 -0.029 0.000 1.042 5 V CB 1.518 33.331 31.823 -0.018 0.000 1.101 5 V HN 1.720 nan 8.190 nan 0.000 0.448 6 A N 0.897 123.724 122.820 0.011 0.000 2.411 6 A HA 0.525 4.845 4.320 0.000 0.000 0.303 6 A C -0.859 176.794 177.584 0.116 0.000 1.038 6 A CA 0.223 52.315 52.037 0.091 0.000 1.011 6 A CB 1.103 20.227 19.000 0.206 0.000 1.505 6 A HN 1.901 nan 8.150 nan 0.000 0.380 7 V N 4.676 124.630 119.914 0.067 0.000 2.052 7 V HA 0.250 4.370 4.120 0.000 0.000 0.281 7 V C 0.308 176.427 176.094 0.040 0.000 1.668 7 V CA 0.145 62.480 62.300 0.058 0.000 1.621 7 V CB -0.299 31.550 31.823 0.043 0.000 1.488 7 V HN 0.674 nan 8.190 nan 0.000 0.513 8 V N 5.439 125.376 119.914 0.039 0.000 2.788 8 V HA 0.085 4.205 4.120 0.000 0.000 0.307 8 V C 0.867 176.935 176.094 -0.044 0.000 1.069 8 V CA 0.335 62.613 62.300 -0.036 0.000 1.173 8 V CB 0.731 32.464 31.823 -0.151 0.000 0.925 8 V HN 0.703 nan 8.190 nan 0.000 0.492 9 K N 5.228 125.601 120.400 -0.046 0.000 3.082 9 K HA 0.409 4.729 4.320 0.000 0.000 0.203 9 K C -0.187 176.378 176.600 -0.057 0.000 1.177 9 K CA -0.290 55.974 56.287 -0.039 0.000 1.041 9 K CB 0.429 32.917 32.500 -0.019 0.000 1.312 9 K HN 0.510 nan 8.250 nan 0.000 0.526 10 L N 0.337 121.504 121.223 -0.093 0.000 2.348 10 L HA 0.008 4.348 4.340 0.000 0.000 0.200 10 L C 0.463 177.284 176.870 -0.082 0.000 1.154 10 L CA 0.217 54.992 54.840 -0.109 0.000 0.856 10 L CB -0.031 41.923 42.059 -0.175 0.000 1.297 10 L HN 0.301 nan 8.230 nan 0.000 0.550 11 Q N 0.336 120.084 119.800 -0.086 0.000 4.082 11 Q HA 0.399 4.739 4.340 0.000 0.000 0.180 11 Q C -1.712 174.251 176.000 -0.062 0.000 0.863 11 Q CA 0.225 55.994 55.803 -0.057 0.000 0.772 11 Q CB 0.510 29.227 28.738 -0.035 0.000 1.527 11 Q HN 0.356 nan 8.270 nan 0.000 0.441 12 L N 2.624 123.798 121.223 -0.083 0.000 2.307 12 L HA 0.674 5.014 4.340 0.000 0.000 0.282 12 L C -1.935 174.901 176.870 -0.057 0.000 1.051 12 L CA -1.988 52.807 54.840 -0.074 0.000 0.804 12 L CB 0.976 42.973 42.059 -0.103 0.000 1.197 12 L HN 0.320 nan 8.230 nan 0.000 0.431 13 P HA 0.089 nan 4.420 nan 0.000 0.296 13 P C -0.963 176.314 177.300 -0.038 0.000 1.295 13 P CA -0.445 62.643 63.100 -0.020 0.000 0.754 13 P CB 0.478 32.176 31.700 -0.004 0.000 1.311 14 A N -0.254 122.631 122.820 0.108 0.000 2.294 14 A HA 0.581 4.901 4.320 0.000 0.000 0.316 14 A C 0.942 178.696 177.584 0.284 0.000 1.359 14 A CA 0.420 52.691 52.037 0.390 0.000 0.956 14 A CB -0.940 18.251 19.000 0.318 0.000 1.155 14 A HN 0.722 nan 8.150 nan 0.000 0.544 15 G N 2.040 111.047 108.800 0.346 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 0.706 175.638 174.900 0.054 0.000 1.186 15 G CA 0.152 45.346 45.100 0.158 0.000 0.753 15 G HN 0.897 nan 8.290 nan 0.000 0.526 16 K N 2.023 122.442 120.400 0.030 0.000 2.079 16 K HA 0.513 4.833 4.320 0.000 0.000 0.255 16 K C 0.129 176.744 176.600 0.025 0.000 1.114 16 K CA 0.593 56.891 56.287 0.018 0.000 1.056 16 K CB -0.508 31.998 32.500 0.009 0.000 1.176 16 K HN 0.745 nan 8.250 nan 0.000 0.353 17 A N 3.782 126.628 122.820 0.044 0.000 2.664 17 A HA 0.230 4.550 4.320 0.000 0.000 0.338 17 A C -0.340 177.279 177.584 0.058 0.000 1.280 17 A CA -0.702 51.398 52.037 0.105 0.000 0.809 17 A CB 0.438 19.546 19.000 0.179 0.000 1.114 17 A HN 0.634 nan 8.150 nan 0.000 0.479 18 T N -0.412 114.155 114.554 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 -1.938 60.162 62.100 -0.000 0.000 0.983 18 T CB 1.803 70.667 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 0.569 177.834 177.300 -0.058 0.000 1.154 19 P CA 0.249 63.316 63.100 -0.056 0.000 0.762 19 P CB -0.448 31.222 31.700 -0.050 0.000 0.790 20 A N 1.259 124.052 122.820 -0.045 0.000 2.477 20 A HA 0.337 4.657 4.320 0.000 0.000 0.246 20 A C -2.055 175.496 177.584 -0.055 0.000 1.078 20 A CA -1.206 50.805 52.037 -0.043 0.000 0.770 20 A CB -1.023 17.958 19.000 -0.032 0.000 1.011 20 A HN 0.071 nan 8.150 nan 0.000 0.494 21 P HA -0.047 nan 4.420 nan 0.000 0.269 21 P C -1.761 175.502 177.300 -0.062 0.000 1.200 21 P CA -0.339 62.724 63.100 -0.062 0.000 0.779 21 P CB 0.056 31.726 31.700 -0.049 0.000 0.841 22 P HA 0.008 nan 4.420 nan 0.000 0.263 22 P C 0.135 177.367 177.300 -0.114 0.000 1.386 22 P CA 0.491 63.541 63.100 -0.083 0.000 0.797 22 P CB -0.083 31.569 31.700 -0.079 0.000 1.381 23 V N -0.955 118.886 119.914 -0.121 0.000 3.577 23 V HA 0.197 4.317 4.120 0.000 0.000 0.294 23 V C 1.966 177.981 176.094 -0.133 0.000 1.317 23 V CA 1.134 63.340 62.300 -0.157 0.000 1.169 23 V CB 0.053 31.779 31.823 -0.162 0.000 1.011 23 V HN 0.241 nan 8.190 nan 0.000 0.426 24 G N 1.110 109.849 108.800 -0.102 0.000 2.894 24 G HA2 0.130 4.090 3.960 0.000 0.000 0.202 24 G HA3 0.130 4.090 3.960 0.000 0.000 0.202 24 G C -0.126 174.732 174.900 -0.071 0.000 1.130 24 G CA 0.643 45.694 45.100 -0.081 0.000 0.820 24 G HN 0.491 nan 8.290 nan 0.000 0.647 25 P HA 0.079 nan 4.420 nan 0.000 0.219 25 P C 1.644 178.914 177.300 -0.050 0.000 1.150 25 P CA 1.775 64.846 63.100 -0.049 0.000 0.814 25 P CB 0.194 31.868 31.700 -0.043 0.000 0.787 26 A N -0.906 121.869 122.820 -0.075 0.000 2.044 26 A HA 0.119 4.439 4.320 0.000 0.000 0.213 26 A C 1.706 179.219 177.584 -0.118 0.000 1.169 26 A CA 0.623 52.609 52.037 -0.085 0.000 0.724 26 A CB -0.711 18.223 19.000 -0.110 0.000 0.840 26 A HN 0.112 nan 8.150 nan 0.000 0.463 27 L N -0.382 120.749 121.223 -0.154 0.000 2.928 27 L HA 0.324 4.664 4.340 0.000 0.000 0.246 27 L C 1.712 178.543 176.870 -0.064 0.000 1.239 27 L CA 0.674 55.405 54.840 -0.181 0.000 1.035 27 L CB 0.551 42.444 42.059 -0.276 0.000 1.360 27 L HN 0.295 nan 8.230 nan 0.000 0.529 28 G N -1.297 107.482 108.800 -0.035 0.000 2.921 28 G HA2 0.004 3.964 3.960 0.000 0.000 0.213 28 G HA3 0.004 3.964 3.960 0.000 0.000 0.213 28 G C 0.890 175.790 174.900 -0.000 0.000 1.143 28 G CA -0.036 45.048 45.100 -0.027 0.000 0.764 28 G HN 0.467 nan 8.290 nan 0.000 0.542 29 Q N -0.555 119.266 119.800 0.036 0.000 2.175 29 Q HA 0.321 4.661 4.340 0.000 0.000 0.225 29 Q C 0.684 176.729 176.000 0.075 0.000 0.837 29 Q CA -0.128 55.700 55.803 0.041 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 -0.133 118.896 119.070 -0.069 0.000 2.657 30 H HA 0.215 4.771 4.556 0.000 0.000 0.262 30 H C 1.266 176.531 175.328 -0.106 0.000 0.965 30 H CA 1.127 57.130 56.048 -0.076 0.000 1.184 30 H CB 1.053 30.767 29.762 -0.079 0.000 1.443 30 H HN 0.357 nan 8.280 nan 0.000 0.462 31 G N 0.578 109.366 108.800 -0.019 0.000 2.160 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 31 G C 0.336 175.090 174.900 -0.243 0.000 1.008 31 G CA 0.340 45.378 45.100 -0.103 0.000 0.724 31 G HN 0.685 nan 8.290 nan 0.000 0.514 32 A N -0.033 122.615 122.820 -0.287 0.000 2.520 32 A HA 0.453 4.773 4.320 0.000 0.000 0.245 32 A C 0.880 178.014 177.584 -0.750 0.000 1.072 32 A CA 0.158 51.746 52.037 -0.748 0.000 0.761 32 A CB 0.225 19.003 19.000 -0.371 0.000 1.004 32 A HN 0.445 nan 8.150 nan 0.000 0.499 33 N N 2.920 120.921 118.700 -1.164 0.000 2.605 33 N HA 0.013 4.753 4.740 0.000 0.000 0.282 33 N C 1.221 176.582 175.510 -0.249 0.000 1.206 33 N CA -0.006 52.759 53.050 -0.475 0.000 1.074 33 N CB -0.102 38.248 38.487 -0.229 0.000 1.434 33 N HN 0.676 nan 8.380 nan 0.000 0.506 34 I N -1.549 118.898 120.570 -0.205 0.000 3.102 34 I HA -0.121 4.049 4.170 0.000 0.000 0.278 34 I C 0.757 176.874 176.117 -0.001 0.000 1.316 34 I CA 0.716 61.949 61.300 -0.112 0.000 1.425 34 I CB -0.135 37.797 38.000 -0.114 0.000 1.073 34 I HN 0.212 nan 8.210 nan 0.000 0.503 35 M N 0.288 119.904 119.600 0.027 0.000 2.289 35 M HA 0.170 4.650 4.480 0.000 0.000 0.335 35 M C 0.871 177.252 176.300 0.135 0.000 0.961 35 M CA 0.350 55.697 55.300 0.077 0.000 1.018 35 M CB 0.181 32.804 32.600 0.038 0.000 1.678 35 M HN 0.123 nan 8.290 nan 0.000 0.589 36 E N -0.258 120.059 120.200 0.194 0.000 2.394 36 E HA 0.097 4.447 4.350 0.000 0.000 0.191 36 E C 0.806 177.652 176.600 0.409 0.000 1.044 36 E CA 0.124 56.690 56.400 0.277 0.000 0.939 36 E CB 0.057 29.959 29.700 0.337 0.000 1.089 36 E HN 0.262 nan 8.360 nan 0.000 0.456 37 F N -1.043 118.996 119.950 0.149 0.000 2.549 37 F HA 0.105 4.632 4.527 0.000 0.000 0.275 37 F C 1.260 177.181 175.800 0.202 0.000 0.990 37 F CA 0.263 58.355 58.000 0.153 0.000 1.274 37 F CB 0.141 39.084 39.000 -0.096 0.000 1.064 37 F HN -0.038 nan 8.300 nan 0.000 0.715 38 V N 0.866 120.825 119.914 0.075 0.000 3.383 38 V HA 0.021 4.141 4.120 0.000 0.000 0.272 38 V C 1.690 177.801 176.094 0.027 0.000 1.181 38 V CA 1.804 64.100 62.300 -0.007 0.000 1.171 38 V CB -2.263 29.587 31.823 0.045 0.000 0.800 38 V HN 0.450 nan 8.190 nan 0.000 0.515 39 K N 0.026 120.466 120.400 0.067 0.000 2.412 39 K HA 0.611 4.931 4.320 0.000 0.000 0.201 39 K C 2.076 178.720 176.600 0.072 0.000 1.275 39 K CA 0.771 57.096 56.287 0.064 0.000 0.910 39 K CB -0.608 31.942 32.500 0.084 0.000 1.346 39 K HN 0.414 nan 8.250 nan 0.000 0.490 40 A N -0.063 122.848 122.820 0.152 0.000 2.014 40 A HA 0.234 4.554 4.320 0.000 0.000 0.218 40 A C 2.085 179.752 177.584 0.139 0.000 1.163 40 A CA 1.576 53.718 52.037 0.176 0.000 0.652 40 A CB -0.471 18.722 19.000 0.321 0.000 0.808 40 A HN 0.595 nan 8.150 nan 0.000 0.449 41 F N 1.042 120.936 119.950 -0.093 0.000 2.085 41 F HA 0.034 4.561 4.527 0.000 0.000 0.284 41 F C 1.540 177.228 175.800 -0.188 0.000 1.127 41 F CA 1.373 59.229 58.000 -0.240 0.000 1.164 41 F CB -0.372 38.101 39.000 -0.879 0.000 1.035 41 F HN 0.135 nan 8.300 nan 0.000 0.481 42 N N 0.992 119.522 118.700 -0.284 0.000 2.696 42 N HA -0.098 4.642 4.740 0.000 0.000 0.196 42 N C 1.340 176.716 175.510 -0.224 0.000 1.220 42 N CA 0.835 53.698 53.050 -0.310 0.000 0.940 42 N CB -0.231 38.216 38.487 -0.068 0.000 0.999 42 N HN 0.485 nan 8.380 nan 0.000 0.447 43 A N 0.156 122.862 122.820 -0.189 0.000 1.942 43 A HA 0.330 4.650 4.320 0.000 0.000 0.209 43 A C 2.196 179.693 177.584 -0.146 0.000 1.214 43 A CA 0.874 52.842 52.037 -0.116 0.000 0.686 43 A CB -0.161 18.807 19.000 -0.054 0.000 0.871 43 A HN 0.250 nan 8.150 nan 0.000 0.460 44 A N -0.251 122.450 122.820 -0.198 0.000 1.975 44 A HA 0.089 4.409 4.320 0.000 0.000 0.215 44 A C 2.022 179.448 177.584 -0.263 0.000 1.170 44 A CA 1.904 53.831 52.037 -0.185 0.000 0.656 44 A CB -0.778 18.135 19.000 -0.146 0.000 0.821 44 A HN 0.692 nan 8.150 nan 0.000 0.449 45 T N -3.679 110.591 114.554 -0.473 0.000 3.186 45 T HA 0.533 4.883 4.350 0.000 0.000 0.257 45 T C 1.125 175.627 174.700 -0.331 0.000 1.029 45 T CA 0.613 62.408 62.100 -0.508 0.000 0.916 45 T CB 0.399 68.649 68.868 -1.029 0.000 1.041 45 T HN 0.357 nan 8.240 nan 0.000 0.562 46 A N 1.416 124.096 122.820 -0.233 0.000 2.169 46 A HA 0.162 4.482 4.320 0.000 0.000 0.212 46 A C 2.171 179.699 177.584 -0.093 0.000 1.153 46 A CA 0.722 52.676 52.037 -0.139 0.000 0.756 46 A CB -0.688 18.248 19.000 -0.106 0.000 0.813 46 A HN 0.691 nan 8.150 nan 0.000 0.471 47 N N -0.477 118.164 118.700 -0.099 0.000 2.124 47 N HA -0.111 4.630 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 1.263 54.279 53.050 -0.056 0.000 0.846 47 N CB -0.163 38.291 38.487 -0.055 0.000 1.020 47 N HN 0.444 nan 8.380 nan 0.000 0.432 48 M N -0.445 119.130 119.600 -0.041 0.000 2.479 48 M HA 0.008 4.488 4.480 0.000 0.000 0.269 48 M C 1.869 178.180 176.300 0.018 0.000 1.076 48 M CA 2.174 57.484 55.300 0.016 0.000 1.086 48 M CB -0.538 32.045 32.600 -0.028 0.000 1.230 48 M HN 0.535 nan 8.290 nan 0.000 0.474 49 G N -1.216 107.563 108.800 -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 0.064 174.951 174.900 -0.021 0.000 1.497 49 G CA 0.111 45.201 45.100 -0.017 0.000 1.043 49 G HN 0.458 nan 8.290 nan 0.000 0.466 50 D N 0.308 120.687 120.400 -0.035 0.000 2.489 50 D HA 0.595 5.235 4.640 0.000 0.000 0.232 50 D C 0.859 177.004 176.300 -0.258 0.000 1.230 50 D CA 0.565 54.516 54.000 -0.081 0.000 1.101 50 D CB 0.095 40.888 40.800 -0.012 0.000 1.198 50 D HN 1.640 nan 8.370 nan 0.000 0.611 51 A N 0.145 122.724 122.820 -0.402 0.000 2.277 51 A HA -0.196 4.124 4.320 0.000 0.000 0.627 51 A C 0.181 177.658 177.584 -0.179 0.000 0.242 51 A CA 0.109 51.831 52.037 -0.524 0.000 0.209 51 A CB -1.691 16.537 19.000 -1.287 0.000 3.637 51 A HN 0.396 nan 8.150 nan 0.000 0.501 52 I N 1.237 121.756 120.570 -0.084 0.000 2.993 52 I HA 0.222 4.392 4.170 0.000 0.000 0.286 52 I C 0.567 176.713 176.117 0.048 0.000 1.215 52 I CA 0.158 61.459 61.300 0.002 0.000 1.393 52 I CB 0.696 38.696 38.000 0.000 0.000 1.371 52 I HN 0.485 nan 8.210 nan 0.000 0.602 53 V N 5.942 125.915 119.914 0.097 0.000 2.445 53 V HA 0.248 4.368 4.120 0.000 0.000 0.283 53 V C -2.259 173.900 176.094 0.109 0.000 1.014 53 V CA -1.552 60.846 62.300 0.164 0.000 0.852 53 V CB 1.226 33.307 31.823 0.429 0.000 1.021 53 V HN 0.584 nan 8.190 nan 0.000 0.435 54 P HA 0.181 nan 4.420 nan 0.000 0.269 54 P C -0.706 176.634 177.300 0.067 0.000 1.211 54 P CA 0.315 63.443 63.100 0.046 0.000 0.781 54 P CB 0.903 32.627 31.700 0.040 0.000 0.877 55 V N 0.801 120.730 119.914 0.026 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 -0.564 61.764 62.300 0.047 0.000 0.993 55 V CB 2.181 34.023 31.823 0.031 0.000 1.076 55 V HN 0.535 nan 8.190 nan 0.000 0.434 56 E N 4.926 125.154 120.200 0.046 0.000 2.207 56 E HA 0.508 4.858 4.350 0.000 0.000 0.250 56 E C -1.491 175.145 176.600 0.061 0.000 0.890 56 E CA -0.698 55.717 56.400 0.026 0.000 0.749 56 E CB 1.167 30.884 29.700 0.028 0.000 1.193 56 E HN 0.614 nan 8.360 nan 0.000 0.423 57 I N 3.620 124.197 120.570 0.012 0.000 2.301 57 I HA 0.182 4.352 4.170 0.000 0.000 0.292 57 I C 0.072 176.304 176.117 0.192 0.000 1.046 57 I CA -0.136 61.198 61.300 0.056 0.000 1.282 57 I CB 1.482 39.393 38.000 -0.147 0.000 1.409 57 I HN 0.265 nan 8.210 nan 0.000 0.484 58 T N 7.048 121.704 114.554 0.170 0.000 2.771 58 T HA 0.554 4.904 4.350 0.000 0.000 0.281 58 T C 0.009 174.464 174.700 -0.409 0.000 0.982 58 T CA -0.367 61.745 62.100 0.019 0.000 0.978 58 T CB 1.264 70.106 68.868 -0.045 0.000 0.930 58 T HN 0.421 nan 8.240 nan 0.000 0.447 59 I N 2.579 122.709 120.570 -0.734 0.000 2.918 59 I HA 0.579 4.749 4.170 0.000 0.000 0.316 59 I C -0.917 174.720 176.117 -0.801 0.000 1.001 59 I CA -0.629 60.032 61.300 -1.065 0.000 1.142 59 I CB 1.245 38.474 38.000 -1.286 0.000 1.356 59 I HN 0.590 nan 8.210 nan 0.000 0.524 60 Y N 2.529 122.752 120.300 -0.129 0.000 3.338 60 Y HA 0.583 5.133 4.550 0.000 0.000 0.293 60 Y C 1.106 176.975 175.900 -0.051 0.000 1.809 60 Y CA 0.060 58.123 58.100 -0.060 0.000 0.882 60 Y CB -0.366 38.080 38.460 -0.024 0.000 1.367 60 Y HN 0.490 nan 8.280 nan 0.000 0.672 61 A N 0.112 123.042 122.820 0.184 0.000 1.909 61 A HA 0.002 4.322 4.320 0.000 0.000 0.210 61 A C 1.410 179.031 177.584 0.062 0.000 1.273 61 A CA 0.973 53.059 52.037 0.082 0.000 0.654 61 A CB -1.025 18.011 19.000 0.060 0.000 0.945 61 A HN 0.765 nan 8.150 nan 0.000 0.471 62 D N -0.294 120.152 120.400 0.076 0.000 2.420 62 D HA -0.157 4.483 4.640 0.000 0.000 0.233 62 D C -0.044 176.287 176.300 0.052 0.000 1.017 62 D CA 0.851 54.885 54.000 0.057 0.000 0.951 62 D CB -0.424 40.411 40.800 0.060 0.000 0.877 62 D HN 0.470 nan 8.370 nan 0.000 0.528 63 R N -0.470 120.057 120.500 0.045 0.000 3.390 63 R HA -0.122 4.218 4.340 0.000 0.000 0.280 63 R C -0.407 175.907 176.300 0.023 0.000 1.126 63 R CA 0.714 56.819 56.100 0.009 0.000 0.757 63 R CB -2.497 27.802 30.300 -0.002 0.000 1.296 63 R HN 0.483 nan 8.270 nan 0.000 0.431 64 S N -0.078 115.673 115.700 0.084 0.000 2.621 64 S HA 0.862 5.332 4.470 0.000 0.000 0.302 64 S C 0.069 174.761 174.600 0.153 0.000 1.093 64 S CA -0.959 57.348 58.200 0.177 0.000 1.017 64 S CB 2.272 65.636 63.200 0.274 0.000 1.077 64 S HN 0.382 nan 8.310 nan 0.000 0.517 65 F N -0.626 119.304 119.950 -0.032 0.000 2.661 65 F HA 0.920 5.447 4.527 0.000 0.000 0.347 65 F C -0.225 175.608 175.800 0.056 0.000 1.086 65 F CA -0.867 57.080 58.000 -0.088 0.000 1.016 65 F CB 1.608 40.692 39.000 0.140 0.000 1.368 65 F HN 0.755 nan 8.300 nan 0.000 0.505 66 T N 0.741 115.176 114.554 -0.198 0.000 2.786 66 T HA 0.600 4.950 4.350 0.000 0.000 0.316 66 T C -2.243 172.474 174.700 0.029 0.000 1.503 66 T CA -0.607 61.386 62.100 -0.179 0.000 1.019 66 T CB 1.636 70.512 68.868 0.014 0.000 1.415 66 T HN 1.114 nan 8.240 nan 0.000 0.496 67 F N 0.883 120.675 119.950 -0.265 0.000 2.651 67 F HA 0.691 5.218 4.527 0.000 0.000 0.327 67 F C -2.095 173.657 175.800 -0.079 0.000 1.133 67 F CA -1.160 56.738 58.000 -0.169 0.000 1.076 67 F CB 0.127 38.988 39.000 -0.232 0.000 1.315 67 F HN 0.382 nan 8.300 nan 0.000 0.499 68 V N 2.699 122.583 119.914 -0.050 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 0.030 0.000 1.035 68 V CA -0.164 62.089 62.300 -0.078 0.000 0.889 68 V CB 2.142 33.936 31.823 -0.048 0.000 0.988 68 V HN 1.046 nan 8.190 nan 0.000 0.440 69 T N 1.797 116.383 114.554 0.053 0.000 2.895 69 T HA 0.727 5.077 4.350 0.000 0.000 0.283 69 T C -0.281 174.468 174.700 0.081 0.000 1.014 69 T CA -0.831 61.338 62.100 0.115 0.000 1.037 69 T CB 2.146 71.149 68.868 0.224 0.000 1.006 69 T HN 0.400 nan 8.240 nan 0.000 0.468 70 K N 1.049 121.497 120.400 0.080 0.000 2.760 70 K HA 0.576 4.896 4.320 0.000 0.000 0.285 70 K C 0.807 177.450 176.600 0.072 0.000 1.016 70 K CA -0.535 55.789 56.287 0.061 0.000 1.087 70 K CB 0.206 32.735 32.500 0.049 0.000 1.427 70 K HN 0.937 nan 8.250 nan 0.000 0.524 71 T N -0.531 114.060 114.554 0.061 0.000 2.918 71 T HA 0.459 4.809 4.350 0.000 0.000 0.283 71 T C -2.356 172.387 174.700 0.071 0.000 1.001 71 T CA -1.801 60.339 62.100 0.067 0.000 1.041 71 T CB 1.066 69.970 68.868 0.061 0.000 1.028 71 T HN 0.287 nan 8.240 nan 0.000 0.511 72 P HA 0.314 nan 4.420 nan 0.000 0.275 72 P C -2.713 174.645 177.300 0.097 0.000 1.227 72 P CA -1.567 61.567 63.100 0.057 0.000 0.781 72 P CB -0.627 31.075 31.700 0.005 0.000 0.906 73 P HA -0.164 nan 4.420 nan 0.000 0.264 73 P C 0.930 178.307 177.300 0.127 0.000 1.156 73 P CA 0.788 63.944 63.100 0.093 0.000 0.756 73 P CB 0.022 31.773 31.700 0.085 0.000 0.764 74 A N 2.980 125.852 122.820 0.087 0.000 2.225 74 A HA -0.136 4.184 4.320 0.000 0.000 0.215 74 A C 2.147 179.775 177.584 0.073 0.000 1.164 74 A CA 1.789 53.869 52.037 0.073 0.000 0.710 74 A CB -0.837 18.189 19.000 0.044 0.000 0.780 74 A HN 0.510 nan 8.150 nan 0.000 0.473 75 S N -2.369 113.387 115.700 0.092 0.000 2.575 75 S HA 0.065 4.535 4.470 0.000 0.000 0.215 75 S C 1.392 176.064 174.600 0.120 0.000 0.966 75 S CA 0.331 58.581 58.200 0.083 0.000 0.911 75 S CB -0.415 62.831 63.200 0.076 0.000 0.780 75 S HN 0.671 nan 8.310 nan 0.000 0.514 76 Y N 2.793 123.107 120.300 0.024 0.000 2.159 76 Y HA 0.134 4.684 4.550 0.000 0.000 0.285 76 Y C 1.714 177.626 175.900 0.020 0.000 1.106 76 Y CA 1.557 59.672 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 0.333 121.416 121.223 -0.233 0.000 2.263 77 L HA -0.192 4.148 4.340 0.000 0.000 0.216 77 L C 2.442 179.187 176.870 -0.210 0.000 1.111 77 L CA 1.797 56.454 54.840 -0.305 0.000 0.773 77 L CB -0.976 41.039 42.059 -0.073 0.000 0.906 77 L HN 0.381 nan 8.230 nan 0.000 0.439 78 I N -0.223 120.276 120.570 -0.119 0.000 3.059 78 I HA -0.121 4.049 4.170 0.000 0.000 0.270 78 I C 2.583 178.653 176.117 -0.079 0.000 1.238 78 I CA 0.631 61.889 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 0.227 nan 8.210 nan 0.000 0.455 79 R N 1.023 121.454 120.500 -0.114 0.000 2.127 79 R HA -0.057 4.283 4.340 0.000 0.000 0.217 79 R C 2.153 178.388 176.300 -0.108 0.000 1.074 79 R CA 1.186 57.238 56.100 -0.080 0.000 0.991 79 R CB -0.083 30.195 30.300 -0.036 0.000 0.895 79 R HN 0.432 nan 8.270 nan 0.000 0.450 80 K N 0.320 120.601 120.400 -0.197 0.000 2.186 80 K HA 0.130 4.450 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 1.093 57.282 56.287 -0.163 0.000 0.965 80 K CB 0.171 32.522 32.500 -0.249 0.000 0.746 80 K HN -0.054 nan 8.250 nan 0.000 0.457 81 A N 1.053 123.809 122.820 -0.108 0.000 2.916 81 A HA 0.532 4.852 4.320 0.000 0.000 0.254 81 A C 0.806 178.365 177.584 -0.042 0.000 1.544 81 A CA 0.226 52.224 52.037 -0.066 0.000 1.224 81 A CB -0.583 18.381 19.000 -0.060 0.000 1.012 81 A HN 0.493 nan 8.150 nan 0.000 0.636 82 A N -1.883 120.913 122.820 -0.040 0.000 2.367 82 A HA 0.438 4.758 4.320 0.000 0.000 0.205 82 A C 1.328 178.897 177.584 -0.025 0.000 2.285 82 A CA 0.548 52.570 52.037 -0.026 0.000 1.302 82 A CB -0.925 18.061 19.000 -0.022 0.000 0.846 82 A HN 2.066 nan 8.150 nan 0.000 0.470 83 G N -0.010 108.772 108.800 -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 0.124 175.013 174.900 -0.019 0.000 1.025 83 G CA 0.850 45.936 45.100 -0.022 0.000 0.769 83 G HN 0.799 nan 8.290 nan 0.000 0.507 84 L N -1.591 119.618 121.223 -0.023 0.000 2.365 84 L HA 0.715 5.055 4.340 0.000 0.000 0.267 84 L C 1.251 178.121 176.870 -0.000 0.000 1.033 84 L CA -0.725 54.107 54.840 -0.013 0.000 0.802 84 L CB 1.311 43.362 42.059 -0.014 0.000 1.267 84 L HN 0.309 nan 8.230 nan 0.000 0.457 85 E N -0.461 119.749 120.200 0.017 0.000 3.454 85 E HA 0.095 4.445 4.350 0.000 0.000 0.208 85 E C -0.652 175.981 176.600 0.056 0.000 1.153 85 E CA -0.405 56.019 56.400 0.041 0.000 1.553 85 E CB 0.438 30.163 29.700 0.041 0.000 1.423 85 E HN 0.374 nan 8.360 nan 0.000 0.662 86 K N 1.392 121.825 120.400 0.054 0.000 2.168 86 K HA 0.508 4.828 4.320 0.000 0.000 0.239 86 K C 0.884 177.520 176.600 0.060 0.000 0.999 86 K CA -0.197 56.138 56.287 0.080 0.000 0.900 86 K CB 1.363 33.944 32.500 0.134 0.000 1.111 86 K HN 0.090 nan 8.250 nan 0.000 0.452 87 G N 0.589 109.439 108.800 0.085 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 0.506 175.422 174.900 0.025 0.000 1.468 87 G CA 1.477 46.613 45.100 0.060 0.000 0.840 87 G HN 0.810 nan 8.290 nan 0.000 0.588 88 A N -2.978 119.867 122.820 0.041 0.000 2.449 88 A HA 0.457 4.777 4.320 0.000 0.000 0.238 88 A C 0.646 178.245 177.584 0.025 0.000 1.009 88 A CA 1.085 53.092 52.037 -0.050 0.000 1.136 88 A CB -0.633 18.353 19.000 -0.024 0.000 1.152 88 A HN 0.776 nan 8.150 nan 0.000 0.469 89 H N 0.251 119.327 119.070 0.011 0.000 5.079 89 H HA -0.221 4.335 4.556 0.000 0.000 0.060 89 H C 0.170 175.504 175.328 0.009 0.000 0.559 89 H CA 1.913 57.967 56.048 0.010 0.000 0.996 89 H CB -0.888 28.879 29.762 0.009 0.000 0.490 89 H HN 0.510 nan 8.280 nan 0.000 0.776 90 K N 2.183 122.671 120.400 0.146 0.000 2.540 90 K HA 0.338 4.658 4.320 0.000 0.000 0.218 90 K C -2.811 173.817 176.600 0.048 0.000 1.017 90 K CA -1.532 54.801 56.287 0.077 0.000 1.029 90 K CB 2.051 34.591 32.500 0.066 0.000 1.348 90 K HN 0.096 nan 8.250 nan 0.000 0.508 91 P HA -0.093 nan 4.420 nan 0.000 0.267 91 P C 0.965 178.278 177.300 0.021 0.000 1.201 91 P CA 0.961 64.078 63.100 0.028 0.000 0.775 91 P CB 0.731 32.448 31.700 0.028 0.000 0.854 92 G N 1.641 110.451 108.800 0.017 0.000 5.219 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 92 G C 1.512 176.420 174.900 0.013 0.000 1.495 92 G CA 0.277 45.386 45.100 0.015 0.000 0.988 92 G HN 0.597 nan 8.290 nan 0.000 0.707 93 R N 2.686 123.194 120.500 0.013 0.000 2.148 93 R HA 0.040 4.380 4.340 0.000 0.000 0.223 93 R C 0.826 177.130 176.300 0.007 0.000 1.088 93 R CA 1.751 57.857 56.100 0.011 0.000 0.985 93 R CB -0.201 30.106 30.300 0.012 0.000 0.880 93 R HN 0.625 nan 8.270 nan 0.000 0.451 94 E N 1.403 121.606 120.200 0.004 0.000 2.114 94 E HA 0.181 4.531 4.350 0.000 0.000 0.266 94 E C -1.245 175.348 176.600 -0.011 0.000 0.896 94 E CA -0.593 55.804 56.400 -0.006 0.000 0.750 94 E CB 0.855 30.547 29.700 -0.013 0.000 1.121 94 E HN -0.189 nan 8.360 nan 0.000 0.413 95 K N 2.667 123.062 120.400 -0.010 0.000 2.183 95 K HA 0.251 4.571 4.320 0.000 0.000 0.274 95 K C 0.122 176.710 176.600 -0.020 0.000 1.009 95 K CA -0.345 55.936 56.287 -0.010 0.000 0.888 95 K CB 1.848 34.347 32.500 -0.001 0.000 1.078 95 K HN 0.302 nan 8.250 nan 0.000 0.459 96 V N 0.782 120.681 119.914 -0.025 0.000 3.477 96 V HA 0.424 4.544 4.120 0.000 0.000 0.297 96 V C 0.570 176.650 176.094 -0.023 0.000 1.433 96 V CA 0.157 62.437 62.300 -0.033 0.000 1.052 96 V CB 0.204 31.995 31.823 -0.054 0.000 0.895 96 V HN 0.856 nan 8.190 nan 0.000 0.438 97 G N 0.876 109.667 108.800 -0.015 0.000 2.342 97 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 97 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 97 G C -1.556 173.342 174.900 -0.003 0.000 1.313 97 G CA -0.599 44.495 45.100 -0.011 0.000 0.830 97 G HN 0.336 nan 8.290 nan 0.000 0.506 98 R N -1.530 118.971 120.500 0.001 0.000 2.728 98 R HA 0.708 5.048 4.340 0.000 0.000 0.274 98 R C -1.995 174.315 176.300 0.016 0.000 1.032 98 R CA -1.002 55.105 56.100 0.012 0.000 0.866 98 R CB 1.189 31.501 30.300 0.019 0.000 1.263 98 R HN 0.517 nan 8.270 nan 0.000 0.475 99 I N 1.986 122.574 120.570 0.031 0.000 2.533 99 I HA 0.261 4.431 4.170 0.000 0.000 0.290 99 I C 0.700 176.864 176.117 0.079 0.000 1.056 99 I CA -0.400 60.923 61.300 0.039 0.000 1.057 99 I CB 2.281 40.296 38.000 0.025 0.000 1.240 99 I HN 0.947 nan 8.210 nan 0.000 0.423 100 T N 1.016 115.621 114.554 0.086 0.000 2.667 100 T HA 0.054 4.404 4.350 0.000 0.000 0.305 100 T C 0.952 175.797 174.700 0.241 0.000 1.022 100 T CA 0.005 62.191 62.100 0.143 0.000 0.995 100 T CB 0.636 69.559 68.868 0.092 0.000 1.026 100 T HN 0.517 nan 8.240 nan 0.000 0.527 101 W N 1.216 122.512 121.300 -0.006 0.000 2.525 101 W HA 0.084 4.744 4.660 0.000 0.000 0.259 101 W C 2.421 178.937 176.519 -0.004 0.000 1.253 101 W CA 0.685 58.027 57.345 -0.004 0.000 1.262 101 W CB -0.486 28.972 29.460 -0.004 0.000 1.122 101 W HN 0.990 nan 8.180 nan 0.000 0.607 102 E N -1.415 118.907 120.200 0.203 0.000 2.201 102 E HA -0.082 4.268 4.350 0.000 0.000 0.193 102 E C 1.660 178.300 176.600 0.066 0.000 0.957 102 E CA 0.322 56.789 56.400 0.112 0.000 0.858 102 E CB -0.888 28.866 29.700 0.089 0.000 0.816 102 E HN 0.220 nan 8.360 nan 0.000 0.475 103 Q N 0.840 120.679 119.800 0.063 0.000 2.364 103 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 103 Q C 2.165 178.178 176.000 0.023 0.000 0.977 103 Q CA 1.171 56.995 55.803 0.035 0.000 0.885 103 Q CB 0.257 29.013 28.738 0.030 0.000 0.941 103 Q HN 0.243 nan 8.270 nan 0.000 0.464 104 V N -0.202 119.728 119.914 0.027 0.000 2.825 104 V HA -0.036 4.084 4.120 0.000 0.000 0.246 104 V C 1.605 177.694 176.094 -0.007 0.000 1.068 104 V CA 0.697 62.998 62.300 0.001 0.000 1.088 104 V CB 0.129 31.939 31.823 -0.021 0.000 0.733 104 V HN 0.340 nan 8.190 nan 0.000 0.468 105 L N 0.565 121.790 121.223 0.003 0.000 2.554 105 L HA 0.035 4.375 4.340 0.000 0.000 0.226 105 L C 2.361 179.236 176.870 0.008 0.000 1.137 105 L CA 1.340 56.180 54.840 0.000 0.000 0.863 105 L CB -0.028 42.039 42.059 0.013 0.000 0.985 105 L HN 0.643 nan 8.230 nan 0.000 0.451 106 E N -0.478 119.729 120.200 0.011 0.000 2.166 106 E HA -0.100 4.250 4.350 0.000 0.000 0.192 106 E C 2.047 178.650 176.600 0.006 0.000 0.967 106 E CA 0.423 56.829 56.400 0.010 0.000 0.840 106 E CB -0.167 29.540 29.700 0.011 0.000 0.795 106 E HN 0.448 nan 8.360 nan 0.000 0.470 107 I N 1.913 122.485 120.570 0.003 0.000 2.286 107 I HA -0.104 4.066 4.170 0.000 0.000 0.245 107 I C 2.578 178.698 176.117 0.006 0.000 1.104 107 I CA 0.884 62.186 61.300 0.003 0.000 1.397 107 I CB -0.280 37.720 38.000 -0.001 0.000 1.072 107 I HN 0.196 nan 8.210 nan 0.000 0.417 108 A N 0.878 123.698 122.820 -0.000 0.000 2.186 108 A HA -0.200 4.120 4.320 0.000 0.000 0.219 108 A C 2.157 179.743 177.584 0.002 0.000 1.159 108 A CA 1.490 53.526 52.037 -0.002 0.000 0.680 108 A CB -0.436 18.556 19.000 -0.012 0.000 0.787 108 A HN 0.386 nan 8.150 nan 0.000 0.467 109 K N -1.211 119.192 120.400 0.005 0.000 2.166 109 K HA -0.018 4.302 4.320 0.000 0.000 0.201 109 K C 2.186 178.792 176.600 0.011 0.000 1.052 109 K CA 1.059 57.350 56.287 0.007 0.000 0.969 109 K CB -0.100 32.404 32.500 0.007 0.000 0.761 109 K HN 0.548 nan 8.250 nan 0.000 0.459 110 Q N 1.133 120.942 119.800 0.015 0.000 2.226 110 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 110 Q C 0.587 176.603 176.000 0.027 0.000 0.975 110 Q CA 1.398 57.214 55.803 0.022 0.000 0.866 110 Q CB 0.343 29.097 28.738 0.027 0.000 0.915 110 Q HN 0.087 nan 8.270 nan 0.000 0.440 111 K N -0.671 119.743 120.400 0.024 0.000 2.506 111 K HA 0.146 4.466 4.320 0.000 0.000 0.204 111 K C 1.208 177.818 176.600 0.017 0.000 1.045 111 K CA -0.116 56.186 56.287 0.025 0.000 1.074 111 K CB 0.512 33.031 32.500 0.031 0.000 0.842 111 K HN 0.265 nan 8.250 nan 0.000 0.514 112 M N 0.528 120.136 119.600 0.012 0.000 2.374 112 M HA 0.029 4.509 4.480 0.000 0.000 0.264 112 M C -1.148 175.157 176.300 0.008 0.000 1.067 112 M CA 0.980 56.284 55.300 0.007 0.000 1.103 112 M CB -1.160 31.443 32.600 0.004 0.000 1.402 112 M HN -0.230 nan 8.290 nan 0.000 0.444 113 P HA 0.191 nan 4.420 nan 0.000 0.244 113 P C -0.696 176.612 177.300 0.012 0.000 1.632 113 P CA 0.334 63.440 63.100 0.010 0.000 0.944 113 P CB 0.198 31.904 31.700 0.010 0.000 1.569 114 D N -0.999 119.409 120.400 0.013 0.000 2.954 114 D HA 0.072 4.712 4.640 0.000 0.000 0.266 114 D C 1.915 178.223 176.300 0.012 0.000 1.277 114 D CA 0.092 54.101 54.000 0.015 0.000 1.130 114 D CB -0.222 40.590 40.800 0.021 0.000 1.440 114 D HN 0.029 nan 8.370 nan 0.000 0.427 115 L N 0.875 122.104 121.223 0.011 0.000 1.998 115 L HA -0.175 4.165 4.340 0.000 0.000 0.244 115 L C 1.827 178.700 176.870 0.005 0.000 1.083 115 L CA 1.576 56.420 54.840 0.007 0.000 0.866 115 L CB -0.524 41.538 42.059 0.004 0.000 0.918 115 L HN 0.172 nan 8.230 nan 0.000 0.426 116 N N -2.540 116.161 118.700 0.002 0.000 2.323 116 N HA -0.074 4.666 4.740 0.000 0.000 0.318 116 N C 0.461 175.971 175.510 -0.001 0.000 0.772 116 N CA 0.735 53.786 53.050 0.001 0.000 0.619 116 N CB 0.182 38.669 38.487 0.001 0.000 2.293 116 N HN 0.496 nan 8.380 nan 0.000 1.086 117 T N 0.480 115.032 114.554 -0.003 0.000 2.855 117 T HA 0.216 4.566 4.350 0.000 0.000 0.314 117 T C 0.800 175.498 174.700 -0.004 0.000 1.077 117 T CA 0.959 63.055 62.100 -0.005 0.000 1.095 117 T CB 0.854 69.716 68.868 -0.009 0.000 0.987 117 T HN 0.265 nan 8.240 nan 0.000 0.546 118 T N -0.507 114.044 114.554 -0.005 0.000 3.308 118 T HA 0.394 4.744 4.350 0.000 0.000 0.270 118 T C -0.383 174.314 174.700 -0.005 0.000 0.992 118 T CA -0.792 61.306 62.100 -0.003 0.000 0.931 118 T CB -0.089 68.778 68.868 -0.002 0.000 1.142 118 T HN 0.654 nan 8.240 nan 0.000 0.525 119 D N 0.177 120.572 120.400 -0.008 0.000 2.961 119 D HA 0.564 5.204 4.640 0.000 0.000 0.257 119 D C 0.775 177.067 176.300 -0.013 0.000 1.211 119 D CA -0.661 53.333 54.000 -0.010 0.000 1.066 119 D CB 1.257 42.049 40.800 -0.014 0.000 1.291 119 D HN 0.120 nan 8.370 nan 0.000 0.629 120 L N -0.399 120.813 121.223 -0.019 0.000 3.712 120 L HA 0.050 4.390 4.340 0.000 0.000 0.357 120 L C 1.205 178.050 176.870 -0.042 0.000 1.071 120 L CA 0.120 54.946 54.840 -0.025 0.000 1.346 120 L CB 0.821 42.869 42.059 -0.017 0.000 1.923 120 L HN 0.028 nan 8.230 nan 0.000 0.621 121 E N 1.272 121.446 120.200 -0.042 0.000 2.274 121 E HA 0.010 4.360 4.350 0.000 0.000 0.194 121 E C 1.896 178.458 176.600 -0.064 0.000 0.996 121 E CA 1.181 57.544 56.400 -0.062 0.000 0.840 121 E CB 0.052 29.722 29.700 -0.050 0.000 0.772 121 E HN 0.472 nan 8.360 nan 0.000 0.491 122 A N 0.554 123.347 122.820 -0.045 0.000 1.909 122 A HA 0.396 4.716 4.320 0.000 0.000 0.209 122 A C 2.258 179.819 177.584 -0.037 0.000 1.247 122 A CA 0.797 52.810 52.037 -0.039 0.000 0.660 122 A CB -0.739 18.245 19.000 -0.027 0.000 0.910 122 A HN 0.232 nan 8.150 nan 0.000 0.465 123 A N 0.470 123.272 122.820 -0.030 0.000 1.873 123 A HA 0.057 4.377 4.320 0.000 0.000 0.218 123 A C 2.491 180.056 177.584 -0.033 0.000 1.193 123 A CA 2.574 54.597 52.037 -0.024 0.000 0.629 123 A CB -1.250 17.740 19.000 -0.017 0.000 0.826 123 A HN 1.203 nan 8.150 nan 0.000 0.447 124 A N -0.407 122.386 122.820 -0.045 0.000 1.986 124 A HA -0.214 4.106 4.320 0.000 0.000 0.220 124 A C 2.195 179.735 177.584 -0.073 0.000 1.171 124 A CA 1.693 53.694 52.037 -0.059 0.000 0.640 124 A CB -0.510 18.441 19.000 -0.080 0.000 0.811 124 A HN 0.603 nan 8.150 nan 0.000 0.451 125 R N -1.198 119.256 120.500 -0.077 0.000 2.115 125 R HA -0.000 4.340 4.340 0.000 0.000 0.230 125 R C 2.028 178.298 176.300 -0.051 0.000 1.111 125 R CA 1.508 57.562 56.100 -0.078 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 0.034 119.612 119.600 -0.037 0.000 2.374 126 M HA -0.096 4.384 4.480 0.000 0.000 0.264 126 M C 1.586 177.875 176.300 -0.018 0.000 1.067 126 M CA 1.051 56.338 55.300 -0.022 0.000 1.103 126 M CB 0.116 32.708 32.600 -0.014 0.000 1.402 126 M HN 0.083 nan 8.290 nan 0.000 0.444 127 I N -0.317 120.238 120.570 -0.025 0.000 2.429 127 I HA -0.015 4.155 4.170 0.000 0.000 0.247 127 I C 2.568 178.670 176.117 -0.025 0.000 1.099 127 I CA 1.019 62.307 61.300 -0.019 0.000 1.422 127 I CB -1.646 36.341 38.000 -0.021 0.000 1.112 127 I HN 0.132 nan 8.210 nan 0.000 0.430 128 A N 1.073 123.866 122.820 -0.045 0.000 2.070 128 A HA -0.005 4.315 4.320 0.000 0.000 0.220 128 A C 2.383 179.946 177.584 -0.034 0.000 1.159 128 A CA 1.598 53.604 52.037 -0.052 0.000 0.656 128 A CB -1.107 17.835 19.000 -0.098 0.000 0.800 128 A HN 0.443 nan 8.150 nan 0.000 0.453 129 G N -1.004 107.779 108.800 -0.029 0.000 2.396 129 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 129 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 129 G C 1.520 176.417 174.900 -0.007 0.000 1.166 129 G CA 0.939 46.029 45.100 -0.018 0.000 0.793 129 G HN 0.474 nan 8.290 nan 0.000 0.533 130 S N 1.058 116.756 115.700 -0.004 0.000 2.595 130 S HA 0.236 4.706 4.470 0.000 0.000 0.235 130 S C 2.324 176.928 174.600 0.006 0.000 0.974 130 S CA 0.596 58.800 58.200 0.005 0.000 0.942 130 S CB 0.043 63.249 63.200 0.009 0.000 0.766 130 S HN 0.574 nan 8.310 nan 0.000 0.536 131 A N 2.589 125.410 122.820 0.002 0.000 1.843 131 A HA 0.039 4.359 4.320 0.000 0.000 0.213 131 A C 1.988 179.577 177.584 0.009 0.000 1.202 131 A CA 0.613 52.653 52.037 0.005 0.000 0.607 131 A CB -0.298 18.704 19.000 0.003 0.000 0.847 131 A HN 0.378 nan 8.150 nan 0.000 0.445 132 R N 0.458 120.963 120.500 0.008 0.000 2.328 132 R HA 0.097 4.437 4.340 0.000 0.000 0.200 132 R C 1.492 177.801 176.300 0.014 0.000 0.983 132 R CA 0.694 56.801 56.100 0.011 0.000 1.062 132 R CB -0.126 30.180 30.300 0.009 0.000 0.956 132 R HN 0.445 nan 8.270 nan 0.000 0.479 133 S N 0.987 116.696 115.700 0.014 0.000 2.478 133 S HA 0.019 4.489 4.470 0.000 0.000 0.222 133 S C 1.570 176.185 174.600 0.025 0.000 1.008 133 S CA 0.626 58.837 58.200 0.018 0.000 0.928 133 S CB 0.278 63.488 63.200 0.017 0.000 0.781 133 S HN 0.411 nan 8.310 nan 0.000 0.518 134 M N -1.166 118.448 119.600 0.024 0.000 2.511 134 M HA 0.511 4.991 4.480 0.000 0.000 0.387 134 M C 0.626 176.940 176.300 0.023 0.000 1.112 134 M CA -0.132 55.186 55.300 0.030 0.000 0.921 134 M CB 0.450 33.067 32.600 0.030 0.000 1.501 134 M HN 0.059 nan 8.290 nan 0.000 0.538 135 G N 1.991 110.802 108.800 0.019 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 -0.424 174.479 174.900 0.006 0.000 1.059 135 G CA 0.395 45.502 45.100 0.012 0.000 1.050 135 G HN 0.753 nan 8.290 nan 0.000 0.508 136 V N 1.151 121.070 119.914 0.009 0.000 2.315 136 V HA 0.506 4.626 4.120 0.000 0.000 0.265 136 V C 0.781 176.884 176.094 0.015 0.000 1.019 136 V CA -0.132 62.172 62.300 0.008 0.000 0.824 136 V CB 0.387 32.213 31.823 0.004 0.000 1.072 136 V HN 0.745 nan 8.190 nan 0.000 0.448 137 E N 3.809 124.021 120.200 0.019 0.000 2.485 137 E HA 0.119 4.469 4.350 0.000 0.000 0.266 137 E C -0.674 175.953 176.600 0.045 0.000 1.090 137 E CA -0.268 56.151 56.400 0.032 0.000 0.987 137 E CB 0.755 30.475 29.700 0.032 0.000 0.974 137 E HN 0.379 nan 8.360 nan 0.000 0.455 138 V N 3.196 123.152 119.914 0.069 0.000 2.350 138 V HA 0.084 4.204 4.120 0.000 0.000 0.276 138 V C 0.063 176.256 176.094 0.166 0.000 1.028 138 V CA -0.941 61.424 62.300 0.108 0.000 0.860 138 V CB 1.281 33.166 31.823 0.104 0.000 0.990 138 V HN 0.548 nan 8.190 nan 0.000 0.453 139 V N 5.330 125.326 119.914 0.137 0.000 2.557 139 V HA 0.431 4.551 4.120 0.000 0.000 0.301 139 V C 1.020 177.200 176.094 0.145 0.000 1.026 139 V CA 0.998 63.359 62.300 0.102 0.000 1.137 139 V CB 0.276 32.132 31.823 0.055 0.000 0.917 139 V HN 1.032 nan 8.190 nan 0.000 0.484 140 G N 2.668 111.473 108.800 0.010 0.000 2.733 140 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 -0.902 173.779 174.900 -0.365 0.000 1.373 140 G CA -0.100 44.809 45.100 -0.319 0.000 0.895 140 G HN 1.269 nan 8.290 nan 0.000 0.479 141 A N 0.000 122.473 122.820 -0.579 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