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 2xtg_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 RSMGVEVVG 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 0.000 176.594 176.600 -0.009 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 K N 1.390 121.783 120.400 -0.012 0.000 2.180 3 K HA 0.291 4.611 4.320 0.000 0.000 0.251 3 K C 0.633 177.228 176.600 -0.008 0.000 1.014 3 K CA -0.205 56.077 56.287 -0.008 0.000 0.913 3 K CB 1.177 33.674 32.500 -0.007 0.000 1.008 3 K HN -0.022 nan 8.250 nan 0.000 0.490 4 V N 0.458 120.372 119.914 -0.001 0.000 3.653 4 V HA 0.243 4.363 4.120 0.000 0.000 0.281 4 V C 0.537 176.632 176.094 0.001 0.000 1.132 4 V CA -0.699 61.602 62.300 0.002 0.000 0.915 4 V CB 1.036 32.864 31.823 0.008 0.000 1.241 4 V HN 0.616 nan 8.190 nan 0.000 0.441 5 V N -2.040 117.880 119.914 0.010 0.000 3.369 5 V HA 1.031 5.151 4.120 0.000 0.000 0.301 5 V C -0.124 175.992 176.094 0.037 0.000 1.184 5 V CA -0.520 61.783 62.300 0.006 0.000 1.013 5 V CB 1.106 32.947 31.823 0.029 0.000 1.230 5 V HN 1.386 nan 8.190 nan 0.000 0.464 6 A N -0.584 122.266 122.820 0.051 0.000 2.565 6 A HA 0.684 5.004 4.320 0.000 0.000 0.298 6 A C -1.263 176.387 177.584 0.109 0.000 1.062 6 A CA -0.083 52.020 52.037 0.110 0.000 0.723 6 A CB 1.892 21.052 19.000 0.267 0.000 1.282 6 A HN 1.719 nan 8.150 nan 0.000 0.400 7 V N 3.796 123.766 119.914 0.094 0.000 2.320 7 V HA 0.392 4.512 4.120 0.000 0.000 0.257 7 V C -0.665 175.461 176.094 0.054 0.000 0.996 7 V CA -0.232 62.117 62.300 0.082 0.000 0.928 7 V CB 0.642 32.503 31.823 0.063 0.000 1.169 7 V HN 0.825 nan 8.190 nan 0.000 0.475 8 V N 5.565 125.510 119.914 0.052 0.000 2.572 8 V HA 0.290 4.410 4.120 0.000 0.000 0.291 8 V C 0.668 176.742 176.094 -0.033 0.000 1.039 8 V CA -0.027 62.258 62.300 -0.026 0.000 1.055 8 V CB 1.200 32.937 31.823 -0.143 0.000 0.969 8 V HN 0.717 nan 8.190 nan 0.000 0.482 9 K N 5.462 125.842 120.400 -0.033 0.000 2.901 9 K HA 0.427 4.747 4.320 0.000 0.000 0.199 9 K C -0.078 176.497 176.600 -0.042 0.000 1.140 9 K CA -0.262 56.010 56.287 -0.025 0.000 1.030 9 K CB 0.437 32.931 32.500 -0.009 0.000 1.437 9 K HN 0.544 nan 8.250 nan 0.000 0.552 10 L N 0.323 121.502 121.223 -0.073 0.000 2.341 10 L HA 0.026 4.366 4.340 0.000 0.000 0.185 10 L C 0.427 177.266 176.870 -0.052 0.000 1.091 10 L CA 0.164 54.955 54.840 -0.081 0.000 0.899 10 L CB -0.008 41.969 42.059 -0.137 0.000 1.357 10 L HN 0.301 nan 8.230 nan 0.000 0.535 11 Q N 0.316 120.085 119.800 -0.052 0.000 4.056 11 Q HA 0.411 4.751 4.340 0.000 0.000 0.163 11 Q C -1.714 174.267 176.000 -0.032 0.000 0.865 11 Q CA 0.275 56.061 55.803 -0.028 0.000 0.779 11 Q CB 0.533 29.259 28.738 -0.019 0.000 1.500 11 Q HN 0.353 nan 8.270 nan 0.000 0.462 12 L N 3.275 124.477 121.223 -0.034 0.000 2.309 12 L HA 0.675 5.015 4.340 0.000 0.000 0.282 12 L C -1.958 174.881 176.870 -0.052 0.000 1.036 12 L CA -1.922 52.898 54.840 -0.033 0.000 0.806 12 L CB 1.397 43.451 42.059 -0.009 0.000 1.220 12 L HN 0.362 nan 8.230 nan 0.000 0.429 13 P HA 0.121 nan 4.420 nan 0.000 0.312 13 P C -1.099 176.160 177.300 -0.068 0.000 1.307 13 P CA -0.444 62.630 63.100 -0.044 0.000 0.738 13 P CB 0.492 32.178 31.700 -0.024 0.000 1.422 14 A N -0.553 122.312 122.820 0.074 0.000 2.253 14 A HA 0.606 4.926 4.320 0.000 0.000 0.316 14 A C 0.802 178.536 177.584 0.249 0.000 1.327 14 A CA 0.379 52.614 52.037 0.331 0.000 0.917 14 A CB -0.710 18.466 19.000 0.294 0.000 1.162 14 A HN 0.704 nan 8.150 nan 0.000 0.535 15 G N 1.998 110.994 108.800 0.327 0.000 2.953 15 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 15 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 15 G C 0.656 175.573 174.900 0.028 0.000 1.501 15 G CA 0.073 45.261 45.100 0.147 0.000 1.094 15 G HN 0.807 nan 8.290 nan 0.000 0.555 16 K N 2.292 122.694 120.400 0.004 0.000 2.062 16 K HA 0.491 4.811 4.320 0.000 0.000 0.251 16 K C 0.125 176.718 176.600 -0.011 0.000 1.113 16 K CA 0.582 56.866 56.287 -0.004 0.000 1.096 16 K CB -0.523 31.977 32.500 -0.001 0.000 1.099 16 K HN 0.682 nan 8.250 nan 0.000 0.350 17 A N 3.510 126.332 122.820 0.003 0.000 2.508 17 A HA 0.255 4.575 4.320 0.000 0.000 0.336 17 A C -0.310 177.307 177.584 0.055 0.000 1.360 17 A CA -0.635 51.434 52.037 0.053 0.000 0.841 17 A CB 0.539 19.554 19.000 0.024 0.000 1.136 17 A HN 0.599 nan 8.150 nan 0.000 0.489 18 T N -0.539 114.037 114.554 0.038 0.000 2.876 18 T HA 0.636 4.986 4.350 0.000 0.000 0.289 18 T C -2.002 172.697 174.700 -0.001 0.000 1.014 18 T CA -1.745 60.365 62.100 0.017 0.000 0.986 18 T CB 2.033 70.903 68.868 0.004 0.000 1.021 18 T HN 0.171 nan 8.240 nan 0.000 0.458 19 P HA 0.024 nan 4.420 nan 0.000 0.229 19 P C 0.674 177.948 177.300 -0.044 0.000 1.150 19 P CA 0.288 63.364 63.100 -0.040 0.000 0.765 19 P CB -0.479 31.196 31.700 -0.040 0.000 0.783 20 A N 1.387 124.188 122.820 -0.031 0.000 2.498 20 A HA 0.279 4.599 4.320 0.000 0.000 0.239 20 A C -2.011 175.548 177.584 -0.041 0.000 1.068 20 A CA -0.969 51.049 52.037 -0.032 0.000 0.766 20 A CB -1.108 17.878 19.000 -0.022 0.000 1.003 20 A HN 0.095 nan 8.150 nan 0.000 0.497 21 P HA -0.007 nan 4.420 nan 0.000 0.270 21 P C -1.798 175.474 177.300 -0.048 0.000 1.216 21 P CA -0.437 62.633 63.100 -0.050 0.000 0.788 21 P CB -0.003 31.672 31.700 -0.041 0.000 0.883 22 P HA 0.015 nan 4.420 nan 0.000 0.263 22 P C 0.113 177.357 177.300 -0.093 0.000 1.386 22 P CA 0.445 63.506 63.100 -0.065 0.000 0.797 22 P CB -0.177 31.487 31.700 -0.060 0.000 1.381 23 V N -0.929 118.925 119.914 -0.100 0.000 3.577 23 V HA 0.176 4.296 4.120 0.000 0.000 0.294 23 V C 2.008 178.031 176.094 -0.118 0.000 1.317 23 V CA 1.202 63.421 62.300 -0.135 0.000 1.169 23 V CB 0.007 31.751 31.823 -0.131 0.000 1.011 23 V HN 0.249 nan 8.190 nan 0.000 0.426 24 G N 1.107 109.853 108.800 -0.089 0.000 2.853 24 G HA2 0.118 4.078 3.960 0.000 0.000 0.202 24 G HA3 0.118 4.078 3.960 0.000 0.000 0.202 24 G C -0.050 174.810 174.900 -0.066 0.000 1.118 24 G CA 0.632 45.688 45.100 -0.074 0.000 0.831 24 G HN 0.507 nan 8.290 nan 0.000 0.613 25 P HA 0.065 nan 4.420 nan 0.000 0.219 25 P C 1.754 179.025 177.300 -0.047 0.000 1.150 25 P CA 1.763 64.835 63.100 -0.045 0.000 0.814 25 P CB 0.157 31.833 31.700 -0.039 0.000 0.787 26 A N -0.620 122.158 122.820 -0.070 0.000 1.975 26 A HA 0.062 4.382 4.320 0.000 0.000 0.215 26 A C 1.800 179.320 177.584 -0.106 0.000 1.170 26 A CA 0.809 52.798 52.037 -0.080 0.000 0.656 26 A CB -0.900 18.035 19.000 -0.108 0.000 0.821 26 A HN 0.118 nan 8.150 nan 0.000 0.449 27 L N -0.424 120.710 121.223 -0.149 0.000 2.791 27 L HA 0.305 4.645 4.340 0.000 0.000 0.239 27 L C 1.795 178.620 176.870 -0.076 0.000 1.203 27 L CA 0.795 55.534 54.840 -0.168 0.000 1.002 27 L CB 0.397 42.301 42.059 -0.259 0.000 1.295 27 L HN 0.312 nan 8.230 nan 0.000 0.504 28 G N -1.270 107.501 108.800 -0.047 0.000 2.921 28 G HA2 0.008 3.968 3.960 0.000 0.000 0.213 28 G HA3 0.008 3.968 3.960 0.000 0.000 0.213 28 G C 0.945 175.835 174.900 -0.018 0.000 1.143 28 G CA -0.066 45.010 45.100 -0.041 0.000 0.764 28 G HN 0.467 nan 8.290 nan 0.000 0.542 29 Q N -0.552 119.257 119.800 0.015 0.000 2.188 29 Q HA 0.319 4.659 4.340 0.000 0.000 0.212 29 Q C 0.872 176.907 176.000 0.059 0.000 0.846 29 Q CA -0.068 55.750 55.803 0.025 0.000 0.989 29 Q CB 0.510 29.268 28.738 0.035 0.000 1.114 29 Q HN 0.460 nan 8.270 nan 0.000 0.488 30 H N -0.204 118.808 119.070 -0.096 0.000 2.657 30 H HA 0.231 4.787 4.556 0.000 0.000 0.262 30 H C 1.201 176.427 175.328 -0.170 0.000 0.965 30 H CA 1.102 57.081 56.048 -0.115 0.000 1.184 30 H CB 1.112 30.803 29.762 -0.118 0.000 1.443 30 H HN 0.331 nan 8.280 nan 0.000 0.462 31 G N 0.435 109.187 108.800 -0.079 0.000 2.137 31 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 31 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 31 G C 0.326 175.025 174.900 -0.335 0.000 1.002 31 G CA 0.269 45.267 45.100 -0.170 0.000 0.702 31 G HN 0.679 nan 8.290 nan 0.000 0.515 32 A N 0.091 122.672 122.820 -0.399 0.000 2.566 32 A HA 0.395 4.715 4.320 0.000 0.000 0.245 32 A C 0.879 178.076 177.584 -0.645 0.000 1.056 32 A CA 0.376 51.938 52.037 -0.791 0.000 0.757 32 A CB 0.183 18.919 19.000 -0.440 0.000 0.979 32 A HN 0.502 nan 8.150 nan 0.000 0.508 33 N N 3.154 121.331 118.700 -0.871 0.000 2.498 33 N HA 0.031 4.771 4.740 0.000 0.000 0.277 33 N C 1.203 176.636 175.510 -0.129 0.000 1.208 33 N CA -0.046 52.816 53.050 -0.313 0.000 1.029 33 N CB 0.013 38.438 38.487 -0.103 0.000 1.403 33 N HN 0.673 nan 8.380 nan 0.000 0.500 34 I N -1.037 119.459 120.570 -0.123 0.000 3.102 34 I HA -0.123 4.047 4.170 0.000 0.000 0.278 34 I C 0.650 176.797 176.117 0.050 0.000 1.316 34 I CA 0.668 61.942 61.300 -0.043 0.000 1.425 34 I CB -0.181 37.780 38.000 -0.064 0.000 1.073 34 I HN 0.254 nan 8.210 nan 0.000 0.503 35 M N 0.321 119.961 119.600 0.066 0.000 2.340 35 M HA 0.181 4.661 4.480 0.000 0.000 0.345 35 M C 0.756 177.143 176.300 0.144 0.000 1.008 35 M CA 0.340 55.700 55.300 0.099 0.000 0.987 35 M CB 0.222 32.855 32.600 0.056 0.000 1.598 35 M HN 0.128 nan 8.290 nan 0.000 0.569 36 E N -0.370 119.955 120.200 0.207 0.000 2.496 36 E HA 0.131 4.481 4.350 0.000 0.000 0.200 36 E C 0.776 177.602 176.600 0.377 0.000 1.016 36 E CA 0.080 56.636 56.400 0.260 0.000 0.962 36 E CB 0.285 30.152 29.700 0.279 0.000 1.071 36 E HN 0.244 nan 8.360 nan 0.000 0.457 37 F N -0.942 119.087 119.950 0.131 0.000 2.549 37 F HA 0.131 4.658 4.527 -0.000 0.000 0.275 37 F C 1.177 177.100 175.800 0.205 0.000 0.990 37 F CA 0.251 58.331 58.000 0.132 0.000 1.274 37 F CB 0.119 39.073 39.000 -0.077 0.000 1.064 37 F HN -0.059 nan 8.300 nan 0.000 0.715 38 V N 1.212 121.178 119.914 0.087 0.000 3.440 38 V HA 0.001 4.121 4.120 0.000 0.000 0.274 38 V C 1.610 177.732 176.094 0.047 0.000 1.207 38 V CA 1.883 64.181 62.300 -0.003 0.000 1.183 38 V CB -2.317 29.531 31.823 0.040 0.000 0.837 38 V HN 0.489 nan 8.190 nan 0.000 0.532 39 K N -0.214 120.242 120.400 0.094 0.000 2.585 39 K HA 0.608 4.928 4.320 0.000 0.000 0.198 39 K C 2.023 178.680 176.600 0.095 0.000 1.403 39 K CA 0.697 57.032 56.287 0.079 0.000 1.021 39 K CB -0.594 31.961 32.500 0.092 0.000 1.558 39 K HN 0.377 nan 8.250 nan 0.000 0.524 40 A N 0.010 122.939 122.820 0.182 0.000 2.067 40 A HA 0.220 4.540 4.320 0.000 0.000 0.219 40 A C 2.055 179.757 177.584 0.198 0.000 1.158 40 A CA 1.669 53.831 52.037 0.207 0.000 0.661 40 A CB -0.525 18.675 19.000 0.333 0.000 0.801 40 A HN 0.657 nan 8.150 nan 0.000 0.452 41 F N 0.877 120.834 119.950 0.012 0.000 2.138 41 F HA 0.077 4.604 4.527 0.000 0.000 0.283 41 F C 1.468 177.195 175.800 -0.122 0.000 1.100 41 F CA 1.242 59.179 58.000 -0.104 0.000 1.189 41 F CB -0.322 38.335 39.000 -0.572 0.000 1.060 41 F HN 0.133 nan 8.300 nan 0.000 0.492 42 N N 1.050 119.527 118.700 -0.373 0.000 2.680 42 N HA -0.037 4.703 4.740 0.000 0.000 0.197 42 N C 1.324 176.685 175.510 -0.249 0.000 1.288 42 N CA 0.796 53.602 53.050 -0.406 0.000 0.924 42 N CB -0.082 38.342 38.487 -0.105 0.000 1.025 42 N HN 0.475 nan 8.380 nan 0.000 0.447 43 A N 0.053 122.754 122.820 -0.199 0.000 2.014 43 A HA 0.345 4.665 4.320 0.000 0.000 0.210 43 A C 2.098 179.590 177.584 -0.153 0.000 1.188 43 A CA 0.765 52.730 52.037 -0.120 0.000 0.731 43 A CB 0.095 19.063 19.000 -0.053 0.000 0.858 43 A HN 0.249 nan 8.150 nan 0.000 0.464 44 A N -0.374 122.317 122.820 -0.215 0.000 2.147 44 A HA 0.179 4.499 4.320 0.000 0.000 0.211 44 A C 1.838 179.268 177.584 -0.257 0.000 1.160 44 A CA 1.640 53.567 52.037 -0.184 0.000 0.781 44 A CB -0.520 18.393 19.000 -0.145 0.000 0.842 44 A HN 0.621 nan 8.150 nan 0.000 0.475 45 T N -3.917 110.361 114.554 -0.460 0.000 3.176 45 T HA 0.523 4.873 4.350 0.000 0.000 0.263 45 T C 1.163 175.668 174.700 -0.326 0.000 1.021 45 T CA 0.593 62.405 62.100 -0.479 0.000 0.905 45 T CB 0.477 68.802 68.868 -0.904 0.000 1.057 45 T HN 0.329 nan 8.240 nan 0.000 0.558 46 A N 1.551 124.231 122.820 -0.233 0.000 2.169 46 A HA 0.133 4.453 4.320 0.000 0.000 0.212 46 A C 2.143 179.669 177.584 -0.096 0.000 1.153 46 A CA 0.810 52.761 52.037 -0.143 0.000 0.756 46 A CB -0.769 18.164 19.000 -0.112 0.000 0.813 46 A HN 0.685 nan 8.150 nan 0.000 0.471 47 N N -0.352 118.286 118.700 -0.103 0.000 2.081 47 N HA -0.156 4.584 4.740 0.000 0.000 0.191 47 N C 1.846 177.331 175.510 -0.042 0.000 1.053 47 N CA 1.627 54.639 53.050 -0.063 0.000 0.846 47 N CB -0.189 38.262 38.487 -0.061 0.000 1.032 47 N HN 0.463 nan 8.380 nan 0.000 0.431 48 M N -0.604 118.966 119.600 -0.051 0.000 2.315 48 M HA -0.003 4.477 4.480 0.000 0.000 0.264 48 M C 1.920 178.220 176.300 0.000 0.000 1.075 48 M CA 2.129 57.426 55.300 -0.005 0.000 1.093 48 M CB -0.596 31.989 32.600 -0.024 0.000 1.251 48 M HN 0.548 nan 8.290 nan 0.000 0.449 49 G N -1.137 107.642 108.800 -0.036 0.000 2.561 49 G HA2 -0.155 3.805 3.960 0.000 0.000 0.203 49 G HA3 -0.155 3.805 3.960 0.000 0.000 0.203 49 G C 0.115 175.013 174.900 -0.003 0.000 1.101 49 G CA 0.180 45.270 45.100 -0.016 0.000 0.711 49 G HN 0.464 nan 8.290 nan 0.000 0.511 50 D N 0.033 120.428 120.400 -0.009 0.000 2.697 50 D HA 0.625 5.265 4.640 0.000 0.000 0.214 50 D C 0.837 177.021 176.300 -0.194 0.000 1.252 50 D CA 0.647 54.620 54.000 -0.045 0.000 1.090 50 D CB 0.016 40.824 40.800 0.014 0.000 1.203 50 D HN 1.593 nan 8.370 nan 0.000 0.626 51 A N 0.190 122.756 122.820 -0.423 0.000 2.132 51 A HA -0.208 4.112 4.320 0.000 0.000 0.570 51 A C 0.326 177.773 177.584 -0.228 0.000 0.379 51 A CA 0.259 51.930 52.037 -0.610 0.000 0.549 51 A CB -1.542 16.727 19.000 -1.219 0.000 3.263 51 A HN 0.401 nan 8.150 nan 0.000 0.453 52 I N 0.906 121.391 120.570 -0.141 0.000 3.094 52 I HA 0.152 4.322 4.170 0.000 0.000 0.291 52 I C 0.591 176.711 176.117 0.004 0.000 1.250 52 I CA 0.269 61.545 61.300 -0.041 0.000 1.401 52 I CB 0.324 38.307 38.000 -0.028 0.000 1.343 52 I HN 0.462 nan 8.210 nan 0.000 0.599 53 V N 5.738 125.690 119.914 0.063 0.000 2.398 53 V HA 0.259 4.379 4.120 0.000 0.000 0.282 53 V C -2.255 173.896 176.094 0.095 0.000 1.014 53 V CA -1.627 60.749 62.300 0.126 0.000 0.838 53 V CB 1.154 33.180 31.823 0.339 0.000 1.018 53 V HN 0.581 nan 8.190 nan 0.000 0.432 54 P HA 0.170 nan 4.420 nan 0.000 0.267 54 P C -0.713 176.633 177.300 0.077 0.000 1.201 54 P CA 0.318 63.449 63.100 0.052 0.000 0.775 54 P CB 0.918 32.643 31.700 0.041 0.000 0.854 55 V N 1.778 121.723 119.914 0.051 0.000 2.924 55 V HA 0.270 4.390 4.120 0.000 0.000 0.300 55 V C -1.329 174.783 176.094 0.030 0.000 1.227 55 V CA -0.496 61.849 62.300 0.075 0.000 0.954 55 V CB 2.048 33.934 31.823 0.106 0.000 1.055 55 V HN 0.538 nan 8.190 nan 0.000 0.429 56 E N 5.755 125.987 120.200 0.055 0.000 2.346 56 E HA 0.449 4.799 4.350 0.000 0.000 0.239 56 E C -1.265 175.375 176.600 0.066 0.000 0.943 56 E CA -0.700 55.721 56.400 0.034 0.000 0.751 56 E CB 0.929 30.650 29.700 0.034 0.000 1.241 56 E HN 0.635 nan 8.360 nan 0.000 0.423 57 I N 3.594 124.172 120.570 0.013 0.000 2.347 57 I HA 0.112 4.282 4.170 0.000 0.000 0.294 57 I C 0.157 176.379 176.117 0.174 0.000 1.090 57 I CA 0.058 61.386 61.300 0.046 0.000 1.314 57 I CB 1.093 38.986 38.000 -0.179 0.000 1.423 57 I HN 0.244 nan 8.210 nan 0.000 0.503 58 T N 7.119 121.778 114.554 0.176 0.000 2.744 58 T HA 0.494 4.844 4.350 0.000 0.000 0.291 58 T C 0.179 174.709 174.700 -0.283 0.000 0.957 58 T CA -0.323 61.830 62.100 0.088 0.000 1.002 58 T CB 1.021 69.949 68.868 0.100 0.000 0.919 58 T HN 0.398 nan 8.240 nan 0.000 0.468 59 I N 2.767 123.017 120.570 -0.534 0.000 2.918 59 I HA 0.532 4.702 4.170 0.000 0.000 0.316 59 I C -0.833 174.875 176.117 -0.682 0.000 1.001 59 I CA -0.567 60.137 61.300 -0.993 0.000 1.142 59 I CB 1.191 38.423 38.000 -1.280 0.000 1.356 59 I HN 0.571 nan 8.210 nan 0.000 0.524 60 Y N 2.211 122.435 120.300 -0.127 0.000 3.345 60 Y HA 0.534 5.084 4.550 0.000 0.000 0.279 60 Y C 1.115 176.983 175.900 -0.053 0.000 1.980 60 Y CA -0.051 58.014 58.100 -0.059 0.000 0.912 60 Y CB -0.517 37.929 38.460 -0.025 0.000 1.460 60 Y HN 0.486 nan 8.280 nan 0.000 0.605 61 A N 0.357 123.294 122.820 0.194 0.000 1.859 61 A HA -0.036 4.284 4.320 0.000 0.000 0.212 61 A C 1.487 179.103 177.584 0.053 0.000 1.238 61 A CA 1.346 53.432 52.037 0.083 0.000 0.613 61 A CB -1.127 17.909 19.000 0.060 0.000 0.904 61 A HN 0.770 nan 8.150 nan 0.000 0.457 62 D N -0.742 119.697 120.400 0.064 0.000 2.403 62 D HA -0.122 4.518 4.640 0.000 0.000 0.227 62 D C -0.111 176.200 176.300 0.018 0.000 0.995 62 D CA 0.802 54.825 54.000 0.039 0.000 0.928 62 D CB -0.291 40.540 40.800 0.052 0.000 0.887 62 D HN 0.455 nan 8.370 nan 0.000 0.529 63 R N -0.089 120.412 120.500 0.002 0.000 3.155 63 R HA -0.105 4.235 4.340 0.000 0.000 0.267 63 R C -0.513 175.755 176.300 -0.052 0.000 1.078 63 R CA 0.584 56.656 56.100 -0.047 0.000 0.712 63 R CB -2.372 27.900 30.300 -0.047 0.000 1.287 63 R HN 0.452 nan 8.270 nan 0.000 0.395 64 S N -0.132 115.556 115.700 -0.019 0.000 2.664 64 S HA 0.908 5.378 4.470 0.000 0.000 0.304 64 S C -0.132 174.452 174.600 -0.028 0.000 1.099 64 S CA -0.869 57.364 58.200 0.056 0.000 1.003 64 S CB 2.299 65.608 63.200 0.181 0.000 1.092 64 S HN 0.394 nan 8.310 nan 0.000 0.525 65 F N -1.205 118.640 119.950 -0.175 0.000 2.664 65 F HA 0.931 5.458 4.527 -0.000 0.000 0.329 65 F C -0.501 175.271 175.800 -0.046 0.000 1.090 65 F CA -1.422 56.444 58.000 -0.223 0.000 0.978 65 F CB 1.148 40.165 39.000 0.028 0.000 1.378 65 F HN 0.810 nan 8.300 nan 0.000 0.495 66 T N 1.027 115.484 114.554 -0.163 0.000 2.840 66 T HA 0.729 5.079 4.350 0.000 0.000 0.317 66 T C -2.395 172.354 174.700 0.083 0.000 1.401 66 T CA -0.463 61.577 62.100 -0.100 0.000 1.028 66 T CB 1.173 70.066 68.868 0.043 0.000 1.317 66 T HN 1.364 nan 8.240 nan 0.000 0.495 67 F N 1.120 120.924 119.950 -0.243 0.000 2.688 67 F HA 0.647 5.174 4.527 0.000 0.000 0.332 67 F C -2.148 173.601 175.800 -0.085 0.000 1.131 67 F CA -1.228 56.669 58.000 -0.172 0.000 1.113 67 F CB 0.060 38.902 39.000 -0.263 0.000 1.359 67 F HN 0.346 nan 8.300 nan 0.000 0.551 68 V N 3.265 123.131 119.914 -0.080 0.000 2.370 68 V HA 0.721 4.841 4.120 0.000 0.000 0.283 68 V C 0.070 176.163 176.094 -0.002 0.000 1.023 68 V CA 0.031 62.269 62.300 -0.103 0.000 0.857 68 V CB 1.791 33.583 31.823 -0.053 0.000 0.985 68 V HN 1.051 nan 8.190 nan 0.000 0.443 69 T N 2.556 117.112 114.554 0.003 0.000 2.895 69 T HA 0.766 5.116 4.350 0.000 0.000 0.283 69 T C -0.326 174.410 174.700 0.060 0.000 1.014 69 T CA -0.808 61.344 62.100 0.087 0.000 1.037 69 T CB 2.342 71.327 68.868 0.196 0.000 1.006 69 T HN 0.370 nan 8.240 nan 0.000 0.468 70 K N 0.930 121.370 120.400 0.067 0.000 2.583 70 K HA 0.661 4.981 4.320 0.000 0.000 0.263 70 K C 0.639 177.274 176.600 0.059 0.000 1.038 70 K CA -0.703 55.612 56.287 0.048 0.000 1.031 70 K CB 0.560 33.084 32.500 0.040 0.000 1.399 70 K HN 0.950 nan 8.250 nan 0.000 0.531 71 T N -0.648 113.934 114.554 0.046 0.000 2.847 71 T HA 0.479 4.829 4.350 0.000 0.000 0.279 71 T C -2.326 172.402 174.700 0.047 0.000 0.984 71 T CA -1.723 60.405 62.100 0.047 0.000 0.988 71 T CB 0.924 69.816 68.868 0.041 0.000 1.040 71 T HN 0.313 nan 8.240 nan 0.000 0.528 72 P HA 0.302 nan 4.420 nan 0.000 0.275 72 P C -2.741 174.598 177.300 0.065 0.000 1.227 72 P CA -1.547 61.566 63.100 0.021 0.000 0.781 72 P CB -0.613 31.072 31.700 -0.025 0.000 0.906 73 P HA -0.128 nan 4.420 nan 0.000 0.261 73 P C 1.026 178.396 177.300 0.116 0.000 1.165 73 P CA 0.658 63.805 63.100 0.078 0.000 0.759 73 P CB 0.054 31.800 31.700 0.077 0.000 0.772 74 A N 3.200 126.067 122.820 0.078 0.000 2.084 74 A HA -0.206 4.114 4.320 0.000 0.000 0.221 74 A C 2.244 179.871 177.584 0.072 0.000 1.161 74 A CA 2.150 54.228 52.037 0.068 0.000 0.653 74 A CB -1.089 17.933 19.000 0.037 0.000 0.802 74 A HN 0.526 nan 8.150 nan 0.000 0.457 75 S N -2.632 113.122 115.700 0.090 0.000 2.562 75 S HA 0.009 4.479 4.470 0.000 0.000 0.221 75 S C 1.464 176.126 174.600 0.104 0.000 0.975 75 S CA 0.707 58.952 58.200 0.076 0.000 0.918 75 S CB -0.416 62.826 63.200 0.070 0.000 0.772 75 S HN 0.686 nan 8.310 nan 0.000 0.531 76 Y N 2.659 122.968 120.300 0.014 0.000 2.186 76 Y HA 0.162 4.712 4.550 -0.000 0.000 0.286 76 Y C 1.739 177.646 175.900 0.012 0.000 1.109 76 Y CA 1.483 59.593 58.100 0.016 0.000 1.099 76 Y CB -0.680 37.793 38.460 0.022 0.000 1.030 76 Y HN 0.216 nan 8.280 nan 0.000 0.495 77 L N 0.492 121.617 121.223 -0.164 0.000 2.357 77 L HA -0.190 4.150 4.340 0.000 0.000 0.220 77 L C 2.332 179.100 176.870 -0.169 0.000 1.123 77 L CA 1.780 56.494 54.840 -0.210 0.000 0.782 77 L CB -0.994 41.060 42.059 -0.008 0.000 0.910 77 L HN 0.437 nan 8.230 nan 0.000 0.442 78 I N -0.473 120.028 120.570 -0.115 0.000 3.427 78 I HA -0.076 4.094 4.170 0.000 0.000 0.288 78 I C 2.570 178.630 176.117 -0.095 0.000 1.249 78 I CA 0.462 61.715 61.300 -0.077 0.000 1.421 78 I CB 0.015 37.993 38.000 -0.036 0.000 1.086 78 I HN 0.182 nan 8.210 nan 0.000 0.448 79 R N 1.236 121.650 120.500 -0.143 0.000 2.153 79 R HA -0.072 4.268 4.340 0.000 0.000 0.218 79 R C 2.048 178.260 176.300 -0.146 0.000 1.072 79 R CA 1.325 57.350 56.100 -0.124 0.000 0.990 79 R CB -0.012 30.224 30.300 -0.107 0.000 0.889 79 R HN 0.467 nan 8.270 nan 0.000 0.452 80 K N -0.314 119.952 120.400 -0.224 0.000 2.284 80 K HA 0.190 4.510 4.320 0.000 0.000 0.198 80 K C 1.041 177.572 176.600 -0.115 0.000 1.048 80 K CA 0.759 56.940 56.287 -0.178 0.000 0.987 80 K CB 0.386 32.734 32.500 -0.252 0.000 0.800 80 K HN -0.079 nan 8.250 nan 0.000 0.486 81 A N 1.295 124.050 122.820 -0.109 0.000 3.117 81 A HA 0.582 4.902 4.320 0.000 0.000 0.255 81 A C 0.672 178.227 177.584 -0.048 0.000 1.583 81 A CA 0.152 52.149 52.037 -0.066 0.000 1.234 81 A CB -0.580 18.386 19.000 -0.057 0.000 1.076 81 A HN 0.472 nan 8.150 nan 0.000 0.653 82 A N -1.594 121.197 122.820 -0.048 0.000 2.381 82 A HA 0.435 4.755 4.320 0.000 0.000 0.218 82 A C 1.321 178.883 177.584 -0.035 0.000 2.810 82 A CA 0.521 52.537 52.037 -0.035 0.000 1.564 82 A CB -0.963 18.017 19.000 -0.034 0.000 0.368 82 A HN 2.134 nan 8.150 nan 0.000 0.558 83 G N -0.232 108.544 108.800 -0.041 0.000 2.153 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 83 G C 0.207 175.088 174.900 -0.032 0.000 0.994 83 G CA 0.775 45.855 45.100 -0.033 0.000 0.698 83 G HN 0.855 nan 8.290 nan 0.000 0.521 84 L N -1.410 119.789 121.223 -0.040 0.000 2.448 84 L HA 0.720 5.060 4.340 0.000 0.000 0.258 84 L C 1.328 178.183 176.870 -0.025 0.000 1.104 84 L CA -0.558 54.263 54.840 -0.032 0.000 0.800 84 L CB 1.020 43.058 42.059 -0.035 0.000 1.241 84 L HN 0.290 nan 8.230 nan 0.000 0.472 85 E N -0.696 119.503 120.200 -0.003 0.000 3.293 85 E HA 0.074 4.424 4.350 0.000 0.000 0.218 85 E C -0.657 175.967 176.600 0.040 0.000 1.112 85 E CA -0.379 56.035 56.400 0.022 0.000 1.642 85 E CB 0.487 30.206 29.700 0.030 0.000 1.630 85 E HN 0.407 nan 8.360 nan 0.000 0.820 86 K N 1.540 121.965 120.400 0.042 0.000 2.139 86 K HA 0.504 4.824 4.320 0.000 0.000 0.243 86 K C 0.862 177.487 176.600 0.041 0.000 0.983 86 K CA -0.131 56.200 56.287 0.073 0.000 0.890 86 K CB 1.573 34.161 32.500 0.146 0.000 1.090 86 K HN 0.080 nan 8.250 nan 0.000 0.445 87 G N 0.749 109.589 108.800 0.067 0.000 2.800 87 G HA2 0.051 4.011 3.960 0.000 0.000 0.190 87 G HA3 0.051 4.011 3.960 0.000 0.000 0.190 87 G C 0.575 175.468 174.900 -0.012 0.000 1.468 87 G CA 1.523 46.645 45.100 0.038 0.000 0.840 87 G HN 0.820 nan 8.290 nan 0.000 0.588 88 A N -3.129 119.685 122.820 -0.011 0.000 2.584 88 A HA 0.448 4.768 4.320 0.000 0.000 0.220 88 A C 0.677 178.227 177.584 -0.057 0.000 1.182 88 A CA 1.123 53.087 52.037 -0.122 0.000 1.043 88 A CB -0.556 18.406 19.000 -0.063 0.000 1.164 88 A HN 0.791 nan 8.150 nan 0.000 0.506 89 H N 0.140 119.214 119.070 0.006 0.000 4.988 89 H HA -0.205 4.351 4.556 0.000 0.000 0.062 89 H C 0.224 175.555 175.328 0.006 0.000 0.573 89 H CA 1.809 57.860 56.048 0.006 0.000 0.989 89 H CB -0.954 28.811 29.762 0.006 0.000 0.461 89 H HN 0.480 nan 8.280 nan 0.000 0.781 90 K N 2.351 122.831 120.400 0.134 0.000 2.484 90 K HA 0.317 4.637 4.320 0.000 0.000 0.226 90 K C -2.801 173.822 176.600 0.038 0.000 1.031 90 K CA -1.555 54.773 56.287 0.069 0.000 1.026 90 K CB 1.846 34.382 32.500 0.059 0.000 1.412 90 K HN 0.108 nan 8.250 nan 0.000 0.492 91 P HA -0.145 nan 4.420 nan 0.000 0.266 91 P C 0.971 178.278 177.300 0.013 0.000 1.180 91 P CA 1.098 64.209 63.100 0.018 0.000 0.765 91 P CB 0.659 32.371 31.700 0.019 0.000 0.806 92 G N 1.727 110.532 108.800 0.008 0.000 4.677 92 G HA2 -0.310 3.650 3.960 0.000 0.000 0.215 92 G HA3 -0.310 3.650 3.960 0.000 0.000 0.215 92 G C 1.526 176.430 174.900 0.006 0.000 1.506 92 G CA 0.300 45.405 45.100 0.007 0.000 1.016 92 G HN 0.619 nan 8.290 nan 0.000 0.653 93 R N 2.450 122.954 120.500 0.007 0.000 2.066 93 R HA 0.009 4.349 4.340 0.000 0.000 0.232 93 R C 1.052 177.352 176.300 -0.000 0.000 1.131 93 R CA 1.975 58.078 56.100 0.005 0.000 0.955 93 R CB -0.475 29.830 30.300 0.008 0.000 0.851 93 R HN 0.605 nan 8.270 nan 0.000 0.432 94 E N 1.762 121.959 120.200 -0.005 0.000 2.035 94 E HA 0.120 4.470 4.350 0.000 0.000 0.271 94 E C -1.105 175.481 176.600 -0.024 0.000 0.953 94 E CA -0.444 55.945 56.400 -0.017 0.000 0.777 94 E CB 0.571 30.256 29.700 -0.025 0.000 1.104 94 E HN -0.162 nan 8.360 nan 0.000 0.408 95 K N 2.721 123.110 120.400 -0.018 0.000 2.276 95 K HA 0.170 4.490 4.320 0.000 0.000 0.285 95 K C 0.227 176.811 176.600 -0.027 0.000 1.062 95 K CA -0.202 56.073 56.287 -0.019 0.000 0.918 95 K CB 1.631 34.126 32.500 -0.008 0.000 1.055 95 K HN 0.296 nan 8.250 nan 0.000 0.477 96 V N 1.287 121.180 119.914 -0.034 0.000 3.578 96 V HA 0.392 4.512 4.120 0.000 0.000 0.290 96 V C 0.708 176.784 176.094 -0.031 0.000 1.376 96 V CA 0.373 62.647 62.300 -0.043 0.000 1.083 96 V CB -0.102 31.680 31.823 -0.068 0.000 0.911 96 V HN 0.887 nan 8.190 nan 0.000 0.433 97 G N 0.841 109.628 108.800 -0.022 0.000 2.317 97 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 97 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 97 G C -1.475 173.419 174.900 -0.009 0.000 1.287 97 G CA -0.472 44.617 45.100 -0.017 0.000 0.850 97 G HN 0.376 nan 8.290 nan 0.000 0.515 98 R N -1.651 118.846 120.500 -0.006 0.000 2.765 98 R HA 0.666 5.006 4.340 0.000 0.000 0.277 98 R C -2.031 174.274 176.300 0.009 0.000 1.028 98 R CA -1.032 55.071 56.100 0.004 0.000 0.860 98 R CB 0.936 31.245 30.300 0.016 0.000 1.270 98 R HN 0.584 nan 8.270 nan 0.000 0.484 99 I N 2.143 122.724 120.570 0.019 0.000 2.498 99 I HA 0.258 4.428 4.170 0.000 0.000 0.290 99 I C 0.681 176.836 176.117 0.065 0.000 1.032 99 I CA -0.375 60.940 61.300 0.026 0.000 1.073 99 I CB 2.147 40.150 38.000 0.004 0.000 1.251 99 I HN 0.921 nan 8.210 nan 0.000 0.426 100 T N 1.136 115.740 114.554 0.083 0.000 2.701 100 T HA 0.032 4.382 4.350 0.000 0.000 0.303 100 T C 0.935 175.766 174.700 0.219 0.000 1.030 100 T CA -0.043 62.149 62.100 0.153 0.000 1.010 100 T CB 0.607 69.544 68.868 0.116 0.000 1.007 100 T HN 0.523 nan 8.240 nan 0.000 0.532 101 W N 1.102 122.398 121.300 -0.006 0.000 2.611 101 W HA 0.083 4.743 4.660 -0.000 0.000 0.251 101 W C 2.363 178.880 176.519 -0.004 0.000 1.265 101 W CA 0.668 58.011 57.345 -0.004 0.000 1.295 101 W CB -0.434 29.024 29.460 -0.004 0.000 1.129 101 W HN 0.991 nan 8.180 nan 0.000 0.630 102 E N -1.452 118.864 120.200 0.194 0.000 2.290 102 E HA -0.074 4.276 4.350 0.000 0.000 0.197 102 E C 1.624 178.260 176.600 0.059 0.000 0.948 102 E CA 0.234 56.699 56.400 0.109 0.000 0.895 102 E CB -0.795 28.958 29.700 0.088 0.000 0.865 102 E HN 0.228 nan 8.360 nan 0.000 0.486 103 Q N 0.828 120.661 119.800 0.054 0.000 2.364 103 Q HA -0.059 4.281 4.340 0.000 0.000 0.209 103 Q C 2.159 178.163 176.000 0.006 0.000 0.977 103 Q CA 1.143 56.960 55.803 0.025 0.000 0.885 103 Q CB 0.273 29.025 28.738 0.022 0.000 0.941 103 Q HN 0.242 nan 8.270 nan 0.000 0.464 104 V N -0.052 119.862 119.914 0.000 0.000 2.599 104 V HA -0.050 4.070 4.120 0.000 0.000 0.245 104 V C 1.577 177.651 176.094 -0.032 0.000 1.046 104 V CA 0.845 63.123 62.300 -0.036 0.000 1.065 104 V CB 0.137 31.907 31.823 -0.089 0.000 0.703 104 V HN 0.335 nan 8.190 nan 0.000 0.464 105 L N 0.392 121.608 121.223 -0.012 0.000 2.591 105 L HA 0.110 4.450 4.340 0.000 0.000 0.228 105 L C 2.214 179.087 176.870 0.004 0.000 1.133 105 L CA 1.012 55.848 54.840 -0.006 0.000 0.880 105 L CB 0.016 42.087 42.059 0.021 0.000 1.033 105 L HN 0.623 nan 8.230 nan 0.000 0.450 106 E N -0.740 119.463 120.200 0.005 0.000 2.290 106 E HA -0.045 4.305 4.350 0.000 0.000 0.197 106 E C 1.975 178.576 176.600 0.002 0.000 0.948 106 E CA 0.262 56.666 56.400 0.006 0.000 0.895 106 E CB -0.063 29.642 29.700 0.008 0.000 0.865 106 E HN 0.410 nan 8.360 nan 0.000 0.486 107 I N 1.718 122.286 120.570 -0.003 0.000 2.480 107 I HA -0.026 4.144 4.170 0.000 0.000 0.251 107 I C 2.485 178.602 176.117 0.000 0.000 1.124 107 I CA 0.803 62.103 61.300 -0.000 0.000 1.444 107 I CB -0.182 37.814 38.000 -0.007 0.000 1.098 107 I HN 0.197 nan 8.210 nan 0.000 0.428 108 A N 0.992 123.807 122.820 -0.008 0.000 2.178 108 A HA -0.167 4.153 4.320 0.000 0.000 0.218 108 A C 2.135 179.717 177.584 -0.004 0.000 1.157 108 A CA 1.276 53.307 52.037 -0.010 0.000 0.689 108 A CB -0.411 18.576 19.000 -0.023 0.000 0.787 108 A HN 0.356 nan 8.150 nan 0.000 0.465 109 K N -0.928 119.472 120.400 -0.000 0.000 2.116 109 K HA -0.074 4.246 4.320 0.000 0.000 0.203 109 K C 2.160 178.764 176.600 0.007 0.000 1.052 109 K CA 1.269 57.558 56.287 0.003 0.000 0.952 109 K CB -0.108 32.395 32.500 0.004 0.000 0.729 109 K HN 0.557 nan 8.250 nan 0.000 0.446 110 Q N 0.959 120.765 119.800 0.011 0.000 2.291 110 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 110 Q C 0.543 176.555 176.000 0.020 0.000 0.970 110 Q CA 1.283 57.097 55.803 0.018 0.000 0.876 110 Q CB 0.376 29.129 28.738 0.025 0.000 0.935 110 Q HN 0.117 nan 8.270 nan 0.000 0.455 111 K N -0.824 119.586 120.400 0.016 0.000 2.536 111 K HA 0.143 4.463 4.320 0.000 0.000 0.203 111 K C 1.230 177.835 176.600 0.009 0.000 1.063 111 K CA -0.074 56.223 56.287 0.017 0.000 1.063 111 K CB 0.515 33.028 32.500 0.021 0.000 0.843 111 K HN 0.232 nan 8.250 nan 0.000 0.521 112 M N 0.834 120.437 119.600 0.005 0.000 2.213 112 M HA 0.005 4.485 4.480 0.000 0.000 0.263 112 M C -1.098 175.203 176.300 0.002 0.000 1.062 112 M CA 1.203 56.504 55.300 0.001 0.000 1.105 112 M CB -1.293 31.307 32.600 -0.001 0.000 1.385 112 M HN -0.224 nan 8.290 nan 0.000 0.417 113 P HA 0.217 nan 4.420 nan 0.000 0.243 113 P C -0.746 176.557 177.300 0.004 0.000 1.672 113 P CA 0.259 63.360 63.100 0.003 0.000 1.000 113 P CB 0.254 31.955 31.700 0.002 0.000 1.562 114 D N -0.933 119.470 120.400 0.006 0.000 2.760 114 D HA 0.074 4.714 4.640 0.000 0.000 0.285 114 D C 1.892 178.196 176.300 0.007 0.000 1.178 114 D CA 0.108 54.113 54.000 0.008 0.000 1.031 114 D CB -0.202 40.606 40.800 0.013 0.000 1.544 114 D HN 0.038 nan 8.370 nan 0.000 0.468 115 L N 0.902 122.128 121.223 0.005 0.000 2.018 115 L HA -0.182 4.158 4.340 0.000 0.000 0.246 115 L C 1.806 178.677 176.870 0.001 0.000 1.073 115 L CA 1.555 56.397 54.840 0.003 0.000 0.893 115 L CB -0.519 41.539 42.059 -0.001 0.000 0.926 115 L HN 0.168 nan 8.230 nan 0.000 0.426 116 N N -2.369 116.331 118.700 -0.001 0.000 2.223 116 N HA -0.069 4.671 4.740 0.000 0.000 0.309 116 N C 0.373 175.882 175.510 -0.003 0.000 0.844 116 N CA 0.718 53.768 53.050 -0.001 0.000 0.672 116 N CB 0.223 38.709 38.487 -0.001 0.000 2.157 116 N HN 0.547 nan 8.380 nan 0.000 0.984 117 T N 0.543 115.094 114.554 -0.005 0.000 2.855 117 T HA 0.120 4.470 4.350 0.000 0.000 0.322 117 T C 0.891 175.588 174.700 -0.005 0.000 1.088 117 T CA 0.956 63.053 62.100 -0.006 0.000 1.104 117 T CB 0.782 69.644 68.868 -0.010 0.000 0.996 117 T HN 0.283 nan 8.240 nan 0.000 0.549 118 T N -1.178 113.373 114.554 -0.005 0.000 3.293 118 T HA 0.367 4.717 4.350 0.000 0.000 0.276 118 T C -0.231 174.467 174.700 -0.004 0.000 1.003 118 T CA -0.750 61.348 62.100 -0.003 0.000 0.916 118 T CB 0.035 68.902 68.868 -0.002 0.000 1.134 118 T HN 0.640 nan 8.240 nan 0.000 0.530 119 D N 0.217 120.613 120.400 -0.006 0.000 2.887 119 D HA 0.580 5.220 4.640 0.000 0.000 0.221 119 D C 0.840 177.135 176.300 -0.009 0.000 1.276 119 D CA -0.580 53.416 54.000 -0.006 0.000 1.078 119 D CB 1.260 42.055 40.800 -0.007 0.000 1.217 119 D HN 0.142 nan 8.370 nan 0.000 0.631 120 L N -0.307 120.908 121.223 -0.013 0.000 3.337 120 L HA 0.052 4.392 4.340 0.000 0.000 0.313 120 L C 1.274 178.123 176.870 -0.036 0.000 1.071 120 L CA 0.078 54.906 54.840 -0.021 0.000 1.192 120 L CB 0.739 42.791 42.059 -0.012 0.000 1.895 120 L HN 0.002 nan 8.230 nan 0.000 0.596 121 E N 1.328 121.511 120.200 -0.029 0.000 2.338 121 E HA -0.025 4.325 4.350 0.000 0.000 0.197 121 E C 1.807 178.376 176.600 -0.052 0.000 1.007 121 E CA 1.150 57.524 56.400 -0.043 0.000 0.849 121 E CB -0.030 29.658 29.700 -0.020 0.000 0.774 121 E HN 0.487 nan 8.360 nan 0.000 0.506 122 A N 0.381 123.178 122.820 -0.039 0.000 1.970 122 A HA 0.449 4.769 4.320 0.000 0.000 0.204 122 A C 2.222 179.782 177.584 -0.039 0.000 1.325 122 A CA 0.683 52.699 52.037 -0.036 0.000 0.767 122 A CB -0.570 18.417 19.000 -0.023 0.000 0.949 122 A HN 0.228 nan 8.150 nan 0.000 0.481 123 A N 0.625 123.424 122.820 -0.034 0.000 1.859 123 A HA 0.043 4.363 4.320 0.000 0.000 0.217 123 A C 2.502 180.057 177.584 -0.047 0.000 1.198 123 A CA 2.642 54.659 52.037 -0.033 0.000 0.629 123 A CB -1.288 17.698 19.000 -0.024 0.000 0.830 123 A HN 1.212 nan 8.150 nan 0.000 0.446 124 A N -0.299 122.482 122.820 -0.065 0.000 1.948 124 A HA -0.244 4.076 4.320 0.000 0.000 0.220 124 A C 2.211 179.726 177.584 -0.115 0.000 1.177 124 A CA 1.799 53.779 52.037 -0.095 0.000 0.636 124 A CB -0.565 18.358 19.000 -0.129 0.000 0.815 124 A HN 0.608 nan 8.150 nan 0.000 0.449 125 R N -1.318 119.116 120.500 -0.110 0.000 2.120 125 R HA -0.034 4.306 4.340 0.000 0.000 0.234 125 R C 2.041 178.298 176.300 -0.072 0.000 1.123 125 R CA 1.613 57.651 56.100 -0.104 0.000 0.975 125 R CB -0.357 29.892 30.300 -0.085 0.000 0.866 125 R HN 0.554 nan 8.270 nan 0.000 0.446 126 M N 0.005 119.573 119.600 -0.053 0.000 2.419 126 M HA -0.047 4.433 4.480 0.000 0.000 0.264 126 M C 1.648 177.928 176.300 -0.034 0.000 1.082 126 M CA 0.861 56.140 55.300 -0.036 0.000 1.119 126 M CB 0.215 32.800 32.600 -0.024 0.000 1.398 126 M HN 0.067 nan 8.290 nan 0.000 0.453 127 I N -0.199 120.343 120.570 -0.046 0.000 2.296 127 I HA -0.059 4.111 4.170 0.000 0.000 0.242 127 I C 2.582 178.666 176.117 -0.055 0.000 1.087 127 I CA 1.178 62.452 61.300 -0.044 0.000 1.393 127 I CB -1.678 36.291 38.000 -0.051 0.000 1.093 127 I HN 0.146 nan 8.210 nan 0.000 0.421 128 A N 1.134 123.903 122.820 -0.085 0.000 2.076 128 A HA -0.072 4.248 4.320 0.000 0.000 0.220 128 A C 2.400 179.946 177.584 -0.064 0.000 1.160 128 A CA 1.758 53.738 52.037 -0.095 0.000 0.653 128 A CB -1.207 17.698 19.000 -0.157 0.000 0.801 128 A HN 0.472 nan 8.150 nan 0.000 0.455 129 G N -0.935 107.835 108.800 -0.051 0.000 2.408 129 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 129 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 129 G C 1.565 176.452 174.900 -0.022 0.000 1.156 129 G CA 0.978 46.058 45.100 -0.033 0.000 0.793 129 G HN 0.507 nan 8.290 nan 0.000 0.535 130 S N 1.122 116.810 115.700 -0.020 0.000 2.595 130 S HA 0.191 4.661 4.470 0.000 0.000 0.235 130 S C 2.408 177.002 174.600 -0.010 0.000 0.974 130 S CA 0.675 58.869 58.200 -0.009 0.000 0.942 130 S CB 0.048 63.246 63.200 -0.004 0.000 0.766 130 S HN 0.563 nan 8.310 nan 0.000 0.536 131 A N 2.497 125.306 122.820 -0.018 0.000 1.872 131 A HA 0.031 4.351 4.320 0.000 0.000 0.214 131 A C 2.038 179.617 177.584 -0.009 0.000 1.187 131 A CA 0.658 52.686 52.037 -0.016 0.000 0.614 131 A CB -0.280 18.706 19.000 -0.024 0.000 0.826 131 A HN 0.377 nan 8.150 nan 0.000 0.442 132 R N 0.254 120.750 120.500 -0.008 0.000 2.328 132 R HA 0.115 4.455 4.340 0.000 0.000 0.200 132 R C 1.490 177.791 176.300 0.003 0.000 0.983 132 R CA 0.615 56.714 56.100 -0.002 0.000 1.062 132 R CB -0.104 30.195 30.300 -0.002 0.000 0.956 132 R HN 0.425 nan 8.270 nan 0.000 0.479 133 S N 1.009 116.711 115.700 0.003 0.000 2.470 133 S HA 0.001 4.471 4.470 0.000 0.000 0.225 133 S C 1.534 176.144 174.600 0.016 0.000 1.006 133 S CA 0.770 58.976 58.200 0.009 0.000 0.934 133 S CB 0.258 63.462 63.200 0.008 0.000 0.778 133 S HN 0.416 nan 8.310 nan 0.000 0.517 134 M N -1.810 117.798 119.600 0.012 0.000 2.414 134 M HA 0.504 4.984 4.480 0.000 0.000 0.393 134 M C 0.589 176.892 176.300 0.006 0.000 1.055 134 M CA -0.062 55.247 55.300 0.016 0.000 0.937 134 M CB 0.613 33.223 32.600 0.016 0.000 1.631 134 M HN 0.042 nan 8.290 nan 0.000 0.567 135 G N 1.796 110.598 108.800 0.002 0.000 2.289 135 G HA2 -0.155 3.805 3.960 0.000 0.000 0.280 135 G HA3 -0.155 3.805 3.960 0.000 0.000 0.280 135 G C -0.476 174.417 174.900 -0.012 0.000 1.089 135 G CA 0.267 45.365 45.100 -0.004 0.000 0.939 135 G HN 0.798 nan 8.290 nan 0.000 0.499 136 V N 1.144 121.053 119.914 -0.008 0.000 2.465 136 V HA 0.483 4.603 4.120 0.000 0.000 0.263 136 V C 0.773 176.865 176.094 -0.003 0.000 0.981 136 V CA -0.026 62.268 62.300 -0.010 0.000 0.838 136 V CB 0.393 32.208 31.823 -0.014 0.000 1.068 136 V HN 0.767 nan 8.190 nan 0.000 0.458 137 E N 3.470 123.672 120.200 0.004 0.000 2.516 137 E HA 0.081 4.431 4.350 0.000 0.000 0.270 137 E C -0.661 175.954 176.600 0.024 0.000 1.130 137 E CA -0.185 56.224 56.400 0.015 0.000 1.023 137 E CB 0.643 30.357 29.700 0.023 0.000 1.004 137 E HN 0.379 nan 8.360 nan 0.000 0.463 138 V N 2.531 122.471 119.914 0.042 0.000 2.370 138 V HA 0.097 4.217 4.120 0.000 0.000 0.279 138 V C 0.057 176.237 176.094 0.144 0.000 1.029 138 V CA -0.982 61.360 62.300 0.069 0.000 0.870 138 V CB 1.380 33.216 31.823 0.021 0.000 0.984 138 V HN 0.535 nan 8.190 nan 0.000 0.451 139 V N 5.425 125.421 119.914 0.138 0.000 2.458 139 V HA 0.455 4.575 4.120 0.000 0.000 0.287 139 V C 1.012 177.266 176.094 0.266 0.000 1.009 139 V CA 0.942 63.324 62.300 0.137 0.000 1.091 139 V CB 0.102 31.978 31.823 0.089 0.000 0.960 139 V HN 1.041 nan 8.190 nan 0.000 0.476 140 G N 0.000 108.917 108.800 0.194 0.000 5.446 140 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 140 G CA 0.000 45.110 45.100 0.016 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925