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 1e5z_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.525 177.584 -0.099 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 2 E N -1.509 118.652 120.200 -0.065 0.000 5.927 2 E HA -0.137 4.213 4.350 0.001 0.000 0.230 2 E C 0.167 176.696 176.600 -0.119 0.000 1.566 2 E CA 1.172 57.540 56.400 -0.055 0.000 1.286 2 E CB -1.852 27.818 29.700 -0.049 0.000 0.975 2 E HN 2.332 nan 8.360 nan 0.000 0.314 3 c N 2.158 120.713 118.600 -0.076 0.000 4.356 3 c HA -0.104 4.467 4.570 0.001 0.000 0.296 3 c C 0.629 174.306 174.090 -0.689 0.000 1.424 3 c CA 0.993 57.230 56.329 -0.152 0.000 2.000 3 c CB -3.003 39.448 42.510 -0.099 0.000 1.262 3 c HN 1.239 nan 8.230 nan 0.000 0.789 4 S N -2.650 112.561 115.700 -0.816 0.000 2.587 4 S HA 0.828 5.298 4.470 0.001 0.000 0.269 4 S C -1.177 173.031 174.600 -0.653 0.000 1.154 4 S CA -0.222 57.397 58.200 -0.969 0.000 0.824 4 S CB 2.138 65.026 63.200 -0.519 0.000 1.118 4 S HN 1.478 nan 8.310 nan 0.000 0.462 5 V N 0.531 120.119 119.914 -0.544 0.000 3.012 5 V HA 0.649 4.769 4.120 0.001 0.000 0.307 5 V C -2.109 173.818 176.094 -0.277 0.000 1.166 5 V CA -0.603 61.534 62.300 -0.270 0.000 0.974 5 V CB 2.336 34.098 31.823 -0.100 0.000 1.040 5 V HN 1.055 nan 8.190 nan 0.000 0.428 6 D N 4.477 124.761 120.400 -0.192 0.000 2.256 6 D HA 0.634 5.274 4.640 0.001 0.000 0.240 6 D C -0.579 175.633 176.300 -0.146 0.000 1.062 6 D CA 0.295 54.195 54.000 -0.167 0.000 0.832 6 D CB 2.063 42.797 40.800 -0.109 0.000 1.135 6 D HN 0.664 nan 8.370 nan 0.000 0.484 7 I N 0.705 121.179 120.570 -0.159 0.000 2.828 7 I HA 0.366 4.536 4.170 0.001 0.000 0.302 7 I C -1.497 174.622 176.117 0.003 0.000 1.101 7 I CA -0.591 60.644 61.300 -0.107 0.000 1.031 7 I CB 1.755 39.583 38.000 -0.285 0.000 1.231 7 I HN 0.165 nan 8.210 nan 0.000 0.427 8 Q N 4.085 123.941 119.800 0.093 0.000 2.375 8 Q HA 0.606 4.946 4.340 0.001 0.000 0.271 8 Q C -0.770 175.338 176.000 0.179 0.000 1.074 8 Q CA -0.921 54.953 55.803 0.118 0.000 0.808 8 Q CB 2.358 31.137 28.738 0.068 0.000 1.327 8 Q HN 0.814 nan 8.270 nan 0.000 0.441 9 G N 1.616 110.458 108.800 0.069 0.000 2.416 9 G HA2 0.464 4.424 3.960 0.001 0.000 0.324 9 G HA3 0.464 4.424 3.960 0.001 0.000 0.324 9 G C -0.654 174.038 174.900 -0.347 0.000 1.194 9 G CA -0.386 44.545 45.100 -0.283 0.000 0.922 9 G HN 0.637 nan 8.290 nan 0.000 0.467 10 N N 0.243 118.756 118.700 -0.312 0.000 2.776 10 N HA 0.295 5.036 4.740 0.001 0.000 0.319 10 N C 0.036 175.525 175.510 -0.034 0.000 1.316 10 N CA -0.930 52.034 53.050 -0.144 0.000 0.890 10 N CB 0.857 39.304 38.487 -0.067 0.000 1.165 10 N HN 0.160 nan 8.380 nan 0.000 0.596 11 D N -0.998 119.424 120.400 0.036 0.000 2.349 11 D HA -0.005 4.636 4.640 0.001 0.000 0.224 11 D C 0.279 176.575 176.300 -0.006 0.000 1.029 11 D CA 0.586 54.624 54.000 0.062 0.000 0.879 11 D CB 0.082 40.925 40.800 0.070 0.000 0.906 11 D HN 0.445 nan 8.370 nan 0.000 0.528 12 Q N -0.290 119.482 119.800 -0.048 0.000 2.220 12 Q HA 0.204 4.544 4.340 0.001 0.000 0.205 12 Q C 0.402 176.313 176.000 -0.147 0.000 0.865 12 Q CA -0.238 55.519 55.803 -0.077 0.000 0.960 12 Q CB 0.417 29.120 28.738 -0.059 0.000 1.097 12 Q HN 0.327 nan 8.270 nan 0.000 0.493 13 M N 0.724 120.198 119.600 -0.209 0.000 2.253 13 M HA -0.271 4.209 4.480 0.001 0.000 0.195 13 M C -0.819 175.256 176.300 -0.374 0.000 0.512 13 M CA 0.982 56.052 55.300 -0.383 0.000 0.442 13 M CB -1.773 30.529 32.600 -0.498 0.000 1.189 13 M HN 0.139 nan 8.290 nan 0.000 0.923 14 Q N -0.436 119.155 119.800 -0.349 0.000 2.372 14 Q HA 0.738 5.079 4.340 0.001 0.000 0.273 14 Q C -0.827 175.025 176.000 -0.248 0.000 1.078 14 Q CA -0.830 54.832 55.803 -0.235 0.000 0.806 14 Q CB 2.066 30.747 28.738 -0.095 0.000 1.332 14 Q HN 0.198 nan 8.270 nan 0.000 0.435 15 F N 1.786 121.711 119.950 -0.042 0.000 2.378 15 F HA 0.172 4.699 4.527 0.001 0.000 0.325 15 F C 1.386 177.212 175.800 0.044 0.000 1.097 15 F CA -0.877 57.139 58.000 0.027 0.000 1.079 15 F CB 0.743 39.867 39.000 0.207 0.000 1.240 15 F HN 0.585 nan 8.300 nan 0.000 0.519 16 N N -0.346 118.514 118.700 0.266 0.000 2.313 16 N HA 0.007 4.748 4.740 0.001 0.000 0.207 16 N C -0.214 175.388 175.510 0.153 0.000 1.141 16 N CA 0.207 53.348 53.050 0.153 0.000 0.830 16 N CB 0.320 38.862 38.487 0.093 0.000 1.008 16 N HN 0.514 nan 8.380 nan 0.000 0.481 17 T N -0.316 114.371 114.554 0.222 0.000 2.894 17 T HA 0.404 4.754 4.350 0.001 0.000 0.309 17 T C -0.908 174.006 174.700 0.355 0.000 1.208 17 T CA -0.717 61.512 62.100 0.216 0.000 1.016 17 T CB 0.787 69.745 68.868 0.149 0.000 1.192 17 T HN 0.279 nan 8.240 nan 0.000 0.491 18 N N 1.538 120.411 118.700 0.287 0.000 2.177 18 N HA 0.557 5.297 4.740 0.001 0.000 0.218 18 N C -0.359 175.292 175.510 0.236 0.000 1.182 18 N CA -0.507 52.691 53.050 0.247 0.000 0.882 18 N CB 1.330 39.883 38.487 0.110 0.000 1.052 18 N HN 0.646 nan 8.380 nan 0.000 0.519 19 A N 0.629 123.646 122.820 0.327 0.000 2.459 19 A HA 0.692 5.013 4.320 0.001 0.000 0.296 19 A C -1.515 176.250 177.584 0.301 0.000 1.039 19 A CA -0.583 51.633 52.037 0.297 0.000 0.698 19 A CB 1.143 20.239 19.000 0.160 0.000 1.261 19 A HN 0.166 nan 8.150 nan 0.000 0.405 20 I N 1.935 122.699 120.570 0.324 0.000 2.509 20 I HA 0.508 4.678 4.170 0.001 0.000 0.293 20 I C -0.056 176.132 176.117 0.120 0.000 1.020 20 I CA -0.540 60.875 61.300 0.192 0.000 1.088 20 I CB 2.764 40.862 38.000 0.164 0.000 1.267 20 I HN 0.731 nan 8.210 nan 0.000 0.430 21 T N 2.954 117.548 114.554 0.067 0.000 2.823 21 T HA 0.674 5.025 4.350 0.001 0.000 0.279 21 T C -0.496 174.156 174.700 -0.081 0.000 0.998 21 T CA -0.783 61.327 62.100 0.017 0.000 0.994 21 T CB 1.986 70.880 68.868 0.043 0.000 0.960 21 T HN 0.177 nan 8.240 nan 0.000 0.448 22 V N 2.620 122.430 119.914 -0.173 0.000 2.448 22 V HA 0.322 4.442 4.120 0.001 0.000 0.295 22 V C -0.063 175.971 176.094 -0.100 0.000 1.025 22 V CA -0.863 61.236 62.300 -0.335 0.000 0.859 22 V CB 1.573 33.060 31.823 -0.561 0.000 0.988 22 V HN 0.969 nan 8.190 nan 0.000 0.431 23 D N 3.745 124.141 120.400 -0.007 0.000 2.401 23 D HA 0.034 4.674 4.640 0.001 0.000 0.254 23 D C 1.081 177.384 176.300 0.004 0.000 1.192 23 D CA 0.186 54.197 54.000 0.019 0.000 0.885 23 D CB 1.147 41.976 40.800 0.047 0.000 1.147 23 D HN 0.586 nan 8.370 nan 0.000 0.478 24 K N 1.847 122.249 120.400 0.003 0.000 2.281 24 K HA -0.150 4.170 4.320 0.001 0.000 0.203 24 K C 1.530 178.134 176.600 0.006 0.000 1.046 24 K CA 1.237 57.527 56.287 0.004 0.000 0.938 24 K CB 0.140 32.647 32.500 0.012 0.000 0.737 24 K HN 0.418 nan 8.250 nan 0.000 0.458 25 S N -0.458 115.247 115.700 0.009 0.000 2.489 25 S HA -0.012 4.458 4.470 0.001 0.000 0.228 25 S C 0.835 175.436 174.600 0.003 0.000 0.995 25 S CA -0.073 58.130 58.200 0.006 0.000 0.934 25 S CB -0.538 62.665 63.200 0.006 0.000 0.771 25 S HN 0.202 nan 8.310 nan 0.000 0.522 26 c N 3.384 121.989 118.600 0.009 0.000 2.627 26 c HA 0.298 4.869 4.570 0.001 0.000 0.404 26 c C 1.878 175.960 174.090 -0.013 0.000 1.340 26 c CA -0.541 55.791 56.329 0.006 0.000 1.758 26 c CB 0.012 42.554 42.510 0.054 0.000 2.501 26 c HN 0.616 nan 8.230 nan 0.000 0.588 27 K N 1.965 122.350 120.400 -0.024 0.000 2.155 27 K HA -0.043 4.277 4.320 0.001 0.000 0.203 27 K C 0.605 177.175 176.600 -0.049 0.000 1.052 27 K CA 1.352 57.623 56.287 -0.028 0.000 0.948 27 K CB 0.210 32.695 32.500 -0.025 0.000 0.728 27 K HN 0.775 nan 8.250 nan 0.000 0.448 28 Q N -1.307 118.447 119.800 -0.078 0.000 2.544 28 Q HA 0.383 4.724 4.340 0.001 0.000 0.291 28 Q C -1.750 174.150 176.000 -0.166 0.000 1.068 28 Q CA -0.905 54.812 55.803 -0.144 0.000 0.785 28 Q CB 2.120 30.781 28.738 -0.129 0.000 1.481 28 Q HN 0.048 nan 8.270 nan 0.000 0.430 29 F N -0.103 119.497 119.950 -0.583 0.000 2.591 29 F HA 0.504 5.032 4.527 0.001 0.000 0.309 29 F C -1.257 174.190 175.800 -0.588 0.000 1.098 29 F CA -0.202 57.436 58.000 -0.603 0.000 0.937 29 F CB 2.280 40.817 39.000 -0.771 0.000 1.250 29 F HN 0.353 nan 8.300 nan 0.000 0.447 30 T N 4.737 118.816 114.554 -0.790 0.000 2.841 30 T HA 0.618 4.968 4.350 0.001 0.000 0.283 30 T C -1.205 173.121 174.700 -0.624 0.000 1.000 30 T CA -0.601 61.186 62.100 -0.520 0.000 0.977 30 T CB 1.763 70.392 68.868 -0.400 0.000 0.979 30 T HN 0.351 nan 8.240 nan 0.000 0.446 31 V N 4.339 124.002 119.914 -0.419 0.000 2.417 31 V HA 0.446 4.567 4.120 0.001 0.000 0.291 31 V C -0.379 175.463 176.094 -0.420 0.000 1.024 31 V CA -0.972 60.993 62.300 -0.558 0.000 0.861 31 V CB 1.516 32.720 31.823 -1.032 0.000 0.985 31 V HN 0.793 nan 8.190 nan 0.000 0.436 32 N N 4.576 123.061 118.700 -0.357 0.000 2.479 32 N HA 0.432 5.173 4.740 0.001 0.000 0.261 32 N C -1.029 174.365 175.510 -0.194 0.000 0.979 32 N CA -0.417 52.496 53.050 -0.227 0.000 0.930 32 N CB 2.472 40.849 38.487 -0.183 0.000 1.172 32 N HN 0.504 nan 8.380 nan 0.000 0.499 33 L N 2.284 123.430 121.223 -0.128 0.000 2.295 33 L HA 0.518 4.858 4.340 0.001 0.000 0.285 33 L C 0.029 176.924 176.870 0.043 0.000 1.035 33 L CA -0.142 54.678 54.840 -0.034 0.000 0.806 33 L CB 1.073 43.159 42.059 0.045 0.000 1.214 33 L HN 0.538 nan 8.230 nan 0.000 0.426 34 S N 2.644 118.390 115.700 0.076 0.000 2.632 34 S HA 0.525 4.995 4.470 0.001 0.000 0.289 34 S C -0.950 173.765 174.600 0.192 0.000 1.115 34 S CA -0.739 57.529 58.200 0.114 0.000 0.889 34 S CB 1.461 64.701 63.200 0.068 0.000 1.116 34 S HN 0.726 nan 8.310 nan 0.000 0.486 35 H N 2.443 121.573 119.070 0.101 0.000 2.725 35 H HA 0.414 4.971 4.556 0.001 0.000 0.283 35 H C -2.241 173.135 175.328 0.079 0.000 1.110 35 H CA -2.172 53.951 56.048 0.125 0.000 1.289 35 H CB 1.633 31.469 29.762 0.123 0.000 1.400 35 H HN 0.470 nan 8.280 nan 0.000 0.493 36 P HA 0.044 nan 4.420 nan 0.000 0.241 36 P C 0.893 178.298 177.300 0.175 0.000 1.191 36 P CA 0.197 63.390 63.100 0.155 0.000 0.771 36 P CB 0.542 32.294 31.700 0.088 0.000 0.929 37 G N 0.823 109.810 108.800 0.312 0.000 2.553 37 G HA2 0.050 4.010 3.960 0.001 0.000 0.278 37 G HA3 0.050 4.010 3.960 0.001 0.000 0.278 37 G C 0.325 175.302 174.900 0.128 0.000 1.349 37 G CA -0.322 44.915 45.100 0.227 0.000 1.037 37 G HN 0.065 nan 8.290 nan 0.000 0.508 38 N N -1.699 117.046 118.700 0.075 0.000 2.171 38 N HA 0.217 4.957 4.740 0.001 0.000 0.212 38 N C 0.002 175.501 175.510 -0.018 0.000 1.184 38 N CA -0.190 52.868 53.050 0.013 0.000 0.888 38 N CB 0.546 39.043 38.487 0.016 0.000 1.038 38 N HN 0.197 nan 8.380 nan 0.000 0.517 39 L N 2.358 123.578 121.223 -0.006 0.000 2.326 39 L HA 0.413 4.754 4.340 0.001 0.000 0.278 39 L C -1.889 174.907 176.870 -0.123 0.000 1.092 39 L CA -1.894 52.925 54.840 -0.035 0.000 0.810 39 L CB 0.779 42.841 42.059 0.004 0.000 1.153 39 L HN -0.065 nan 8.230 nan 0.000 0.439 40 P HA -0.044 nan 4.420 nan 0.000 0.270 40 P C 0.020 177.261 177.300 -0.098 0.000 1.223 40 P CA -0.331 62.712 63.100 -0.095 0.000 0.785 40 P CB 0.883 32.560 31.700 -0.038 0.000 0.923 41 K N 1.867 122.222 120.400 -0.075 0.000 2.152 41 K HA -0.186 4.134 4.320 0.001 0.000 0.206 41 K C 1.544 178.201 176.600 0.094 0.000 1.048 41 K CA 1.852 58.128 56.287 -0.018 0.000 0.933 41 K CB -0.300 32.211 32.500 0.020 0.000 0.721 41 K HN 0.516 nan 8.250 nan 0.000 0.447 42 N N 0.045 118.813 118.700 0.114 0.000 2.409 42 N HA -0.096 4.644 4.740 0.001 0.000 0.179 42 N C 1.587 177.264 175.510 0.278 0.000 1.032 42 N CA 0.905 54.089 53.050 0.222 0.000 0.898 42 N CB -0.171 38.399 38.487 0.138 0.000 0.971 42 N HN 0.011 nan 8.380 nan 0.000 0.441 43 V N -0.309 119.665 119.914 0.099 0.000 2.795 43 V HA 0.204 4.325 4.120 0.001 0.000 0.243 43 V C 1.019 176.994 176.094 -0.199 0.000 1.069 43 V CA 0.860 63.191 62.300 0.050 0.000 1.089 43 V CB -0.158 31.679 31.823 0.024 0.000 0.756 43 V HN 0.255 nan 8.190 nan 0.000 0.471 44 M N 0.689 120.093 119.600 -0.327 0.000 3.637 44 M HA 0.502 4.983 4.480 0.001 0.000 0.452 44 M C 0.268 176.216 176.300 -0.587 0.000 1.718 44 M CA -0.408 54.625 55.300 -0.444 0.000 0.690 44 M CB 0.293 32.814 32.600 -0.132 0.000 1.448 44 M HN 0.134 nan 8.290 nan 0.000 0.524 45 G N 0.574 108.973 108.800 -0.668 0.000 2.441 45 G HA2 0.416 4.377 3.960 0.001 0.000 0.243 45 G HA3 0.416 4.377 3.960 0.001 0.000 0.243 45 G C -0.836 173.874 174.900 -0.317 0.000 1.281 45 G CA -0.055 44.882 45.100 -0.271 0.000 0.854 45 G HN 0.583 nan 8.290 nan 0.000 0.560 46 H N 0.557 119.754 119.070 0.213 0.000 2.690 46 H HA 0.421 4.977 4.556 0.001 0.000 0.368 46 H C -0.103 175.402 175.328 0.295 0.000 1.150 46 H CA -0.822 55.356 56.048 0.216 0.000 1.174 46 H CB 2.379 32.218 29.762 0.127 0.000 1.684 46 H HN 0.701 nan 8.280 nan 0.000 0.538 47 N N 0.278 119.260 118.700 0.471 0.000 2.629 47 N HA 0.249 4.989 4.740 0.001 0.000 0.279 47 N C -1.599 174.234 175.510 0.538 0.000 1.344 47 N CA -0.987 52.323 53.050 0.435 0.000 0.789 47 N CB 1.825 40.522 38.487 0.351 0.000 1.508 47 N HN 0.648 nan 8.380 nan 0.000 0.516 48 W N 0.846 122.290 121.300 0.240 0.000 2.619 48 W HA 0.702 5.363 4.660 0.001 0.000 0.327 48 W C -1.979 174.547 176.519 0.012 0.000 1.027 48 W CA -0.524 56.900 57.345 0.132 0.000 1.233 48 W CB 1.194 30.640 29.460 -0.023 0.000 1.370 48 W HN 0.358 nan 8.180 nan 0.000 0.453 49 V N 7.348 126.910 119.914 -0.586 0.000 2.656 49 V HA 0.512 4.633 4.120 0.001 0.000 0.307 49 V C -1.088 174.269 176.094 -1.229 0.000 1.051 49 V CA -1.023 60.870 62.300 -0.679 0.000 0.893 49 V CB 1.625 33.065 31.823 -0.639 0.000 0.999 49 V HN 0.432 nan 8.190 nan 0.000 0.426 50 L N 4.556 125.280 121.223 -0.831 0.000 2.341 50 L HA 0.913 5.253 4.340 0.001 0.000 0.278 50 L C 0.012 176.742 176.870 -0.233 0.000 1.005 50 L CA 0.544 54.998 54.840 -0.644 0.000 0.818 50 L CB 1.877 43.567 42.059 -0.616 0.000 1.259 50 L HN 0.939 nan 8.230 nan 0.000 0.418 51 S N 0.891 116.603 115.700 0.022 0.000 2.705 51 S HA 0.709 5.180 4.470 0.001 0.000 0.280 51 S C -0.358 174.398 174.600 0.260 0.000 1.174 51 S CA -0.207 58.095 58.200 0.170 0.000 0.823 51 S CB 1.023 64.378 63.200 0.258 0.000 1.162 51 S HN 0.832 nan 8.310 nan 0.000 0.487 52 T N -1.184 113.491 114.554 0.200 0.000 2.856 52 T HA 0.557 4.907 4.350 0.001 0.000 0.306 52 T C 1.614 176.327 174.700 0.021 0.000 1.062 52 T CA -0.188 61.948 62.100 0.061 0.000 1.083 52 T CB 0.415 69.259 68.868 -0.040 0.000 0.984 52 T HN 1.317 nan 8.240 nan 0.000 0.542 53 A N 1.686 124.473 122.820 -0.055 0.000 1.940 53 A HA 0.138 4.458 4.320 0.001 0.000 0.219 53 A C 2.626 180.166 177.584 -0.073 0.000 1.176 53 A CA 1.736 53.738 52.037 -0.058 0.000 0.631 53 A CB -1.463 17.489 19.000 -0.080 0.000 0.814 53 A HN 1.261 nan 8.150 nan 0.000 0.446 54 A N -0.556 122.223 122.820 -0.070 0.000 2.015 54 A HA -0.106 4.214 4.320 0.001 0.000 0.219 54 A C 1.565 179.118 177.584 -0.053 0.000 1.163 54 A CA 1.691 53.691 52.037 -0.061 0.000 0.646 54 A CB -0.299 18.668 19.000 -0.054 0.000 0.806 54 A HN 0.428 nan 8.150 nan 0.000 0.448 55 D N -1.244 119.137 120.400 -0.031 0.000 2.350 55 D HA 0.026 4.667 4.640 0.001 0.000 0.213 55 D C 1.690 177.959 176.300 -0.051 0.000 1.031 55 D CA 0.358 54.347 54.000 -0.018 0.000 0.861 55 D CB -0.099 40.718 40.800 0.028 0.000 0.926 55 D HN 0.542 nan 8.370 nan 0.000 0.520 56 M N 0.414 119.941 119.600 -0.122 0.000 2.082 56 M HA -0.310 4.171 4.480 0.001 0.000 0.258 56 M C 2.082 178.147 176.300 -0.393 0.000 1.069 56 M CA 1.692 56.761 55.300 -0.386 0.000 1.102 56 M CB 0.154 32.433 32.600 -0.534 0.000 1.336 56 M HN -0.177 nan 8.290 nan 0.000 0.404 57 Q N 0.146 119.795 119.800 -0.252 0.000 2.084 57 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 57 Q C 1.898 177.825 176.000 -0.123 0.000 0.978 57 Q CA 2.395 58.085 55.803 -0.188 0.000 0.844 57 Q CB -1.002 27.656 28.738 -0.133 0.000 0.898 57 Q HN 0.676 nan 8.270 nan 0.000 0.426 58 G N -0.685 108.065 108.800 -0.083 0.000 2.418 58 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 58 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 58 G C 1.461 176.345 174.900 -0.026 0.000 1.158 58 G CA 1.014 46.087 45.100 -0.045 0.000 0.771 58 G HN 0.310 nan 8.290 nan 0.000 0.545 59 V N 0.451 120.357 119.914 -0.013 0.000 2.343 59 V HA -0.175 3.945 4.120 0.001 0.000 0.247 59 V C 3.013 179.138 176.094 0.053 0.000 1.051 59 V CA 1.507 63.839 62.300 0.052 0.000 1.036 59 V CB -0.387 31.535 31.823 0.164 0.000 0.654 59 V HN 0.249 nan 8.190 nan 0.000 0.451 60 V N -0.229 119.668 119.914 -0.028 0.000 2.307 60 V HA -0.260 3.860 4.120 0.001 0.000 0.245 60 V C 2.577 178.662 176.094 -0.014 0.000 1.045 60 V CA 2.640 64.928 62.300 -0.020 0.000 1.024 60 V CB -0.909 30.834 31.823 -0.134 0.000 0.651 60 V HN 0.614 nan 8.190 nan 0.000 0.449 61 T N -0.227 114.306 114.554 -0.035 0.000 2.652 61 T HA -0.197 4.153 4.350 0.001 0.000 0.267 61 T C 1.620 176.317 174.700 -0.005 0.000 1.039 61 T CA 1.787 63.872 62.100 -0.025 0.000 1.153 61 T CB -0.385 68.463 68.868 -0.032 0.000 0.863 61 T HN 0.471 nan 8.240 nan 0.000 0.428 62 D N 0.655 121.057 120.400 0.002 0.000 2.224 62 D HA 0.030 4.671 4.640 0.001 0.000 0.205 62 D C 2.296 178.612 176.300 0.027 0.000 0.965 62 D CA 0.808 54.814 54.000 0.010 0.000 0.852 62 D CB -0.666 40.139 40.800 0.008 0.000 0.947 62 D HN 0.479 nan 8.370 nan 0.000 0.494 63 G N 1.002 109.830 108.800 0.045 0.000 2.418 63 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 63 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 63 G C 1.593 176.566 174.900 0.122 0.000 1.158 63 G CA 0.672 45.821 45.100 0.082 0.000 0.771 63 G HN 0.210 nan 8.290 nan 0.000 0.545 64 M N 0.870 120.513 119.600 0.072 0.000 2.086 64 M HA 0.029 4.510 4.480 0.001 0.000 0.261 64 M C 2.778 179.127 176.300 0.083 0.000 1.067 64 M CA 1.878 57.217 55.300 0.065 0.000 1.116 64 M CB -0.104 32.481 32.600 -0.023 0.000 1.348 64 M HN 0.262 nan 8.290 nan 0.000 0.407 65 A N -0.581 122.262 122.820 0.038 0.000 1.972 65 A HA -0.144 4.176 4.320 0.001 0.000 0.219 65 A C 2.090 179.682 177.584 0.014 0.000 1.169 65 A CA 2.147 54.196 52.037 0.021 0.000 0.635 65 A CB -0.902 18.102 19.000 0.007 0.000 0.810 65 A HN 0.630 nan 8.150 nan 0.000 0.446 66 S N -1.051 114.658 115.700 0.015 0.000 2.399 66 S HA 0.318 4.788 4.470 0.001 0.000 0.231 66 S C 1.283 175.837 174.600 -0.076 0.000 1.022 66 S CA 0.872 59.059 58.200 -0.023 0.000 0.983 66 S CB -0.721 62.465 63.200 -0.023 0.000 0.803 66 S HN 1.820 nan 8.310 nan 0.000 0.480 67 G N 0.753 109.505 108.800 -0.079 0.000 2.795 67 G HA2 -0.140 3.821 3.960 0.001 0.000 0.664 67 G HA3 -0.140 3.821 3.960 0.001 0.000 0.664 67 G C 0.161 174.602 174.900 -0.766 0.000 1.381 67 G CA -0.289 44.647 45.100 -0.274 0.000 0.853 67 G HN 0.376 nan 8.290 nan 0.000 0.545 68 L N 0.508 121.144 121.223 -0.978 0.000 2.040 68 L HA -0.232 4.109 4.340 0.001 0.000 0.228 68 L C 2.808 179.381 176.870 -0.495 0.000 1.092 68 L CA 3.623 57.920 54.840 -0.905 0.000 0.805 68 L CB -0.625 41.224 42.059 -0.349 0.000 0.905 68 L HN 0.917 nan 8.230 nan 0.000 0.443 69 D N -1.173 119.050 120.400 -0.294 0.000 2.264 69 D HA -0.220 4.420 4.640 0.001 0.000 0.208 69 D C 1.390 177.600 176.300 -0.149 0.000 0.966 69 D CA 1.278 55.178 54.000 -0.165 0.000 0.864 69 D CB -0.365 40.370 40.800 -0.109 0.000 0.933 69 D HN 0.486 nan 8.370 nan 0.000 0.499 70 K N 0.216 120.498 120.400 -0.197 0.000 2.493 70 K HA 0.045 4.366 4.320 0.001 0.000 0.207 70 K C -0.518 176.010 176.600 -0.120 0.000 1.033 70 K CA -0.175 56.037 56.287 -0.124 0.000 1.161 70 K CB 0.487 32.926 32.500 -0.101 0.000 0.873 70 K HN -0.185 nan 8.250 nan 0.000 0.491 71 D N 0.113 120.413 120.400 -0.166 0.000 2.911 71 D HA -0.218 4.423 4.640 0.001 0.000 0.227 71 D C -0.924 175.409 176.300 0.055 0.000 1.164 71 D CA 0.883 54.855 54.000 -0.047 0.000 0.782 71 D CB -1.511 39.327 40.800 0.063 0.000 1.094 71 D HN 0.363 nan 8.370 nan 0.000 0.425 72 Y N -2.703 117.580 120.300 -0.027 0.000 3.305 72 Y HA -0.269 4.282 4.550 0.001 0.000 0.212 72 Y C 0.397 176.279 175.900 -0.030 0.000 1.248 72 Y CA 0.576 58.646 58.100 -0.050 0.000 1.359 72 Y CB -1.526 36.886 38.460 -0.080 0.000 1.407 72 Y HN 0.342 nan 8.280 nan 0.000 0.572 73 L N 0.010 121.253 121.223 0.033 0.000 2.431 73 L HA 0.368 4.709 4.340 0.001 0.000 0.266 73 L C 0.139 176.988 176.870 -0.034 0.000 0.978 73 L CA -1.149 53.681 54.840 -0.017 0.000 0.822 73 L CB 2.193 44.170 42.059 -0.137 0.000 1.310 73 L HN 0.032 nan 8.230 nan 0.000 0.409 74 K N 3.725 124.114 120.400 -0.019 0.000 2.412 74 K HA 0.234 4.555 4.320 0.001 0.000 0.281 74 K C -2.306 174.278 176.600 -0.027 0.000 1.027 74 K CA -1.270 55.007 56.287 -0.016 0.000 0.989 74 K CB 0.797 33.295 32.500 -0.003 0.000 0.935 74 K HN 0.166 nan 8.250 nan 0.000 0.475 75 P HA -0.027 nan 4.420 nan 0.000 0.265 75 P C -1.189 176.114 177.300 0.005 0.000 1.193 75 P CA 0.280 63.376 63.100 -0.007 0.000 0.765 75 P CB 0.391 32.090 31.700 -0.002 0.000 0.823 76 D N -0.283 120.129 120.400 0.020 0.000 2.708 76 D HA -0.183 4.457 4.640 0.001 0.000 0.236 76 D C -0.114 176.201 176.300 0.024 0.000 1.146 76 D CA 1.045 55.064 54.000 0.031 0.000 0.662 76 D CB -0.996 39.821 40.800 0.028 0.000 1.059 76 D HN 0.460 nan 8.370 nan 0.000 0.428 77 D N 0.308 120.717 120.400 0.016 0.000 2.371 77 D HA 0.079 4.720 4.640 0.001 0.000 0.256 77 D C 1.327 177.646 176.300 0.031 0.000 1.193 77 D CA 0.320 54.330 54.000 0.017 0.000 0.881 77 D CB 0.913 41.717 40.800 0.007 0.000 1.143 77 D HN 0.138 nan 8.370 nan 0.000 0.473 78 S N 3.979 119.698 115.700 0.031 0.000 2.447 78 S HA -0.115 4.355 4.470 0.001 0.000 0.233 78 S C 1.532 176.157 174.600 0.042 0.000 1.006 78 S CA 0.442 58.664 58.200 0.036 0.000 0.957 78 S CB 0.010 63.228 63.200 0.031 0.000 0.773 78 S HN 0.530 nan 8.310 nan 0.000 0.507 79 R N 0.665 121.191 120.500 0.043 0.000 2.275 79 R HA 0.234 4.575 4.340 0.001 0.000 0.199 79 R C -0.272 176.066 176.300 0.064 0.000 0.989 79 R CA 0.147 56.279 56.100 0.054 0.000 1.016 79 R CB -0.120 30.211 30.300 0.053 0.000 0.918 79 R HN 0.260 nan 8.270 nan 0.000 0.473 80 V N 2.020 121.968 119.914 0.055 0.000 2.389 80 V HA 0.051 4.171 4.120 0.001 0.000 0.264 80 V C 1.435 177.549 176.094 0.035 0.000 1.049 80 V CA 0.070 62.398 62.300 0.047 0.000 0.932 80 V CB 1.008 32.859 31.823 0.047 0.000 1.011 80 V HN 0.193 nan 8.190 nan 0.000 0.475 81 I N 3.808 124.362 120.570 -0.026 0.000 2.286 81 I HA 0.089 4.260 4.170 0.001 0.000 0.245 81 I C 1.116 177.171 176.117 -0.104 0.000 1.104 81 I CA 1.426 62.677 61.300 -0.083 0.000 1.397 81 I CB 0.074 37.957 38.000 -0.195 0.000 1.072 81 I HN 0.721 nan 8.210 nan 0.000 0.417 82 A N -0.508 122.243 122.820 -0.115 0.000 2.608 82 A HA 0.689 5.010 4.320 0.001 0.000 0.292 82 A C -1.355 176.296 177.584 0.112 0.000 1.066 82 A CA -0.492 51.530 52.037 -0.026 0.000 0.676 82 A CB 0.936 19.855 19.000 -0.136 0.000 1.277 82 A HN 0.462 nan 8.150 nan 0.000 0.413 83 H N -1.707 117.438 119.070 0.125 0.000 3.037 83 H HA 0.778 5.334 4.556 0.001 0.000 0.336 83 H C -0.211 175.244 175.328 0.210 0.000 1.323 83 H CA -0.173 55.979 56.048 0.174 0.000 1.159 83 H CB 0.790 30.588 29.762 0.061 0.000 1.882 83 H HN 0.908 nan 8.280 nan 0.000 0.535 84 T N -1.133 113.596 114.554 0.292 0.000 2.849 84 T HA 0.455 4.806 4.350 0.001 0.000 0.276 84 T C 0.152 175.026 174.700 0.289 0.000 0.971 84 T CA -1.170 61.044 62.100 0.191 0.000 0.949 84 T CB 1.010 70.011 68.868 0.221 0.000 1.093 84 T HN 0.651 nan 8.240 nan 0.000 0.545 85 K N -0.328 120.193 120.400 0.202 0.000 2.120 85 K HA 0.450 4.771 4.320 0.001 0.000 0.245 85 K C -0.437 176.300 176.600 0.229 0.000 1.024 85 K CA -0.800 55.611 56.287 0.207 0.000 0.906 85 K CB 0.242 32.824 32.500 0.136 0.000 1.051 85 K HN 0.389 nan 8.250 nan 0.000 0.491 86 L N 2.903 124.256 121.223 0.216 0.000 2.319 86 L HA 0.319 4.660 4.340 0.001 0.000 0.280 86 L C -0.550 176.437 176.870 0.194 0.000 1.099 86 L CA 0.148 55.135 54.840 0.245 0.000 0.828 86 L CB 0.193 42.412 42.059 0.267 0.000 1.150 86 L HN 0.473 nan 8.230 nan 0.000 0.442 87 I N 1.609 122.303 120.570 0.207 0.000 2.693 87 I HA 0.917 5.087 4.170 0.001 0.000 0.303 87 I C 0.290 176.475 176.117 0.113 0.000 1.025 87 I CA -0.701 60.691 61.300 0.154 0.000 1.086 87 I CB 1.859 39.963 38.000 0.174 0.000 1.268 87 I HN 0.597 nan 8.210 nan 0.000 0.440 88 G N 1.416 110.204 108.800 -0.020 0.000 2.705 88 G HA2 0.381 4.341 3.960 0.001 0.000 0.299 88 G HA3 0.381 4.341 3.960 0.001 0.000 0.299 88 G C -0.601 174.003 174.900 -0.494 0.000 1.315 88 G CA -0.782 44.171 45.100 -0.246 0.000 1.045 88 G HN 0.792 nan 8.290 nan 0.000 0.517 89 S N -1.005 114.248 115.700 -0.745 0.000 2.702 89 S HA 0.317 4.788 4.470 0.001 0.000 0.314 89 S C 1.722 176.215 174.600 -0.178 0.000 1.244 89 S CA 1.509 59.404 58.200 -0.509 0.000 1.058 89 S CB -0.495 62.537 63.200 -0.281 0.000 0.783 89 S HN 2.390 nan 8.310 nan 0.000 0.503 90 G N 3.551 112.320 108.800 -0.052 0.000 2.184 90 G HA2 -0.228 3.732 3.960 0.001 0.000 0.264 90 G HA3 -0.228 3.732 3.960 0.001 0.000 0.264 90 G C -0.027 174.881 174.900 0.013 0.000 0.975 90 G CA 0.617 45.717 45.100 0.000 0.000 0.642 90 G HN 0.749 nan 8.290 nan 0.000 0.536 91 E N -0.393 119.817 120.200 0.018 0.000 2.292 91 E HA 0.695 5.045 4.350 0.001 0.000 0.258 91 E C -0.008 176.635 176.600 0.072 0.000 1.115 91 E CA -0.563 55.859 56.400 0.037 0.000 0.929 91 E CB 1.085 30.806 29.700 0.035 0.000 1.161 91 E HN 0.134 nan 8.360 nan 0.000 0.453 92 K N 0.592 121.026 120.400 0.057 0.000 2.532 92 K HA 0.412 4.732 4.320 0.001 0.000 0.265 92 K C -2.207 174.418 176.600 0.042 0.000 0.948 92 K CA -0.474 55.843 56.287 0.050 0.000 0.842 92 K CB 2.057 34.571 32.500 0.023 0.000 1.392 92 K HN 0.418 nan 8.250 nan 0.000 0.436 93 D N 0.178 120.597 120.400 0.032 0.000 2.706 93 D HA 0.541 5.182 4.640 0.001 0.000 0.225 93 D C -1.556 174.731 176.300 -0.021 0.000 1.241 93 D CA -0.201 53.811 54.000 0.019 0.000 0.784 93 D CB 1.876 42.710 40.800 0.057 0.000 1.521 93 D HN 0.441 nan 8.370 nan 0.000 0.461 94 S N 0.336 116.011 115.700 -0.041 0.000 2.600 94 S HA 0.811 5.282 4.470 0.001 0.000 0.300 94 S C -1.387 173.175 174.600 -0.064 0.000 1.087 94 S CA -0.763 57.386 58.200 -0.086 0.000 0.965 94 S CB 2.008 65.147 63.200 -0.102 0.000 1.089 94 S HN 0.409 nan 8.310 nan 0.000 0.496 95 V N 1.842 121.709 119.914 -0.079 0.000 2.760 95 V HA 0.704 4.825 4.120 0.001 0.000 0.309 95 V C -1.193 174.907 176.094 0.011 0.000 1.077 95 V CA -0.139 62.155 62.300 -0.011 0.000 0.910 95 V CB 2.164 34.015 31.823 0.045 0.000 1.008 95 V HN 0.950 nan 8.190 nan 0.000 0.424 96 T N 7.612 122.182 114.554 0.027 0.000 2.807 96 T HA 0.769 5.120 4.350 0.001 0.000 0.279 96 T C -0.838 173.930 174.700 0.114 0.000 0.993 96 T CA -0.135 61.956 62.100 -0.015 0.000 0.970 96 T CB 1.046 69.867 68.868 -0.079 0.000 0.950 96 T HN 0.724 nan 8.240 nan 0.000 0.441 97 F N -0.674 119.294 119.950 0.030 0.000 2.613 97 F HA 0.675 5.202 4.527 0.001 0.000 0.314 97 F C -0.744 175.081 175.800 0.043 0.000 1.075 97 F CA -1.478 56.545 58.000 0.039 0.000 0.945 97 F CB 0.948 39.985 39.000 0.062 0.000 1.310 97 F HN 0.231 nan 8.300 nan 0.000 0.467 98 D N 1.676 122.172 120.400 0.160 0.000 2.351 98 D HA 0.168 4.808 4.640 0.001 0.000 0.251 98 D C 1.122 177.490 176.300 0.114 0.000 1.137 98 D CA -0.100 53.938 54.000 0.064 0.000 0.879 98 D CB 2.424 43.268 40.800 0.073 0.000 1.181 98 D HN 0.483 nan 8.370 nan 0.000 0.448 99 V N 2.253 122.168 119.914 0.001 0.000 2.913 99 V HA -0.197 3.924 4.120 0.001 0.000 0.260 99 V C 2.192 178.315 176.094 0.048 0.000 1.098 99 V CA 1.592 63.903 62.300 0.018 0.000 1.121 99 V CB -0.521 31.277 31.823 -0.042 0.000 0.714 99 V HN 0.563 nan 8.190 nan 0.000 0.487 100 S N -0.365 115.364 115.700 0.049 0.000 2.555 100 S HA -0.085 4.386 4.470 0.001 0.000 0.230 100 S C 1.589 176.227 174.600 0.063 0.000 0.978 100 S CA 0.595 58.824 58.200 0.048 0.000 0.934 100 S CB -0.348 62.875 63.200 0.039 0.000 0.766 100 S HN 0.622 nan 8.310 nan 0.000 0.533 101 K N 0.556 121.005 120.400 0.082 0.000 2.487 101 K HA 0.285 4.606 4.320 0.001 0.000 0.192 101 K C -0.250 176.378 176.600 0.047 0.000 1.027 101 K CA 0.172 56.503 56.287 0.074 0.000 1.054 101 K CB -0.056 32.498 32.500 0.090 0.000 0.824 101 K HN 0.412 nan 8.250 nan 0.000 0.510 102 L N 1.147 122.390 121.223 0.032 0.000 2.346 102 L HA 0.349 4.690 4.340 0.001 0.000 0.276 102 L C -0.274 176.668 176.870 0.121 0.000 1.006 102 L CA -0.903 53.935 54.840 -0.003 0.000 0.817 102 L CB 1.755 43.715 42.059 -0.165 0.000 1.272 102 L HN -0.157 nan 8.230 nan 0.000 0.421 103 K N 1.668 122.218 120.400 0.249 0.000 2.098 103 K HA 0.301 4.622 4.320 0.001 0.000 0.258 103 K C -0.366 176.344 176.600 0.185 0.000 0.973 103 K CA -0.706 55.690 56.287 0.181 0.000 0.898 103 K CB 1.474 34.067 32.500 0.156 0.000 1.057 103 K HN 0.609 nan 8.250 nan 0.000 0.447 104 E N -0.130 120.136 120.200 0.109 0.000 2.343 104 E HA 0.277 4.628 4.350 0.001 0.000 0.269 104 E C 0.266 176.904 176.600 0.064 0.000 1.047 104 E CA -0.579 55.874 56.400 0.088 0.000 0.874 104 E CB 0.717 30.451 29.700 0.056 0.000 1.033 104 E HN 0.693 nan 8.360 nan 0.000 0.409 105 G N 1.643 110.471 108.800 0.048 0.000 2.225 105 G HA2 -0.336 3.624 3.960 0.001 0.000 0.264 105 G HA3 -0.336 3.624 3.960 0.001 0.000 0.264 105 G C -0.222 174.659 174.900 -0.032 0.000 1.060 105 G CA 0.642 45.747 45.100 0.009 0.000 0.833 105 G HN 0.706 nan 8.290 nan 0.000 0.498 106 E N -0.704 119.452 120.200 -0.073 0.000 2.293 106 E HA 0.501 4.852 4.350 0.001 0.000 0.270 106 E C -0.498 175.835 176.600 -0.445 0.000 0.879 106 E CA -0.909 55.338 56.400 -0.254 0.000 0.756 106 E CB 0.998 30.523 29.700 -0.291 0.000 1.208 106 E HN 0.036 nan 8.360 nan 0.000 0.428 107 Q N 2.418 121.951 119.800 -0.445 0.000 2.274 107 Q HA 0.268 4.609 4.340 0.001 0.000 0.256 107 Q C -1.483 174.224 176.000 -0.489 0.000 0.927 107 Q CA -0.068 55.528 55.803 -0.345 0.000 0.939 107 Q CB 0.804 29.440 28.738 -0.170 0.000 1.201 107 Q HN 0.444 nan 8.270 nan 0.000 0.426 108 Y N 1.502 121.813 120.300 0.018 0.000 2.485 108 Y HA 0.510 5.061 4.550 0.001 0.000 0.345 108 Y C 0.257 176.174 175.900 0.028 0.000 0.998 108 Y CA -0.856 57.258 58.100 0.024 0.000 1.059 108 Y CB 1.517 39.993 38.460 0.026 0.000 1.234 108 Y HN 0.358 nan 8.280 nan 0.000 0.461 109 M N 3.787 123.506 119.600 0.197 0.000 2.464 109 M HA 0.407 4.888 4.480 0.001 0.000 0.308 109 M C -1.155 175.224 176.300 0.132 0.000 1.127 109 M CA -0.884 54.493 55.300 0.129 0.000 0.913 109 M CB 1.589 34.279 32.600 0.149 0.000 1.689 109 M HN 0.638 nan 8.290 nan 0.000 0.445 110 F N 1.669 121.582 119.950 -0.061 0.000 2.492 110 F HA 0.976 5.503 4.527 0.001 0.000 0.327 110 F C -1.068 174.637 175.800 -0.157 0.000 1.079 110 F CA -1.242 56.421 58.000 -0.561 0.000 0.967 110 F CB 1.148 39.637 39.000 -0.852 0.000 1.169 110 F HN 0.522 nan 8.300 nan 0.000 0.472 111 F N 0.029 119.970 119.950 -0.015 0.000 2.773 111 F HA 0.569 5.096 4.527 0.001 0.000 0.314 111 F C -1.464 174.532 175.800 0.326 0.000 1.160 111 F CA -1.971 56.150 58.000 0.202 0.000 0.920 111 F CB 0.420 39.445 39.000 0.041 0.000 1.323 111 F HN 0.859 nan 8.300 nan 0.000 0.457 112 C N 1.432 121.045 119.300 0.521 0.000 2.341 112 C HA 0.660 5.120 4.460 0.001 0.000 0.338 112 C C 1.311 176.532 174.990 0.384 0.000 1.257 112 C CA 0.596 59.860 59.018 0.409 0.000 1.883 112 C CB 0.603 28.521 27.740 0.296 0.000 2.334 112 C HN 1.048 nan 8.230 nan 0.000 0.524 113 T N 2.104 116.847 114.554 0.315 0.000 3.122 113 T HA 0.174 4.524 4.350 0.001 0.000 0.250 113 T C 0.200 174.927 174.700 0.046 0.000 1.067 113 T CA -0.226 62.014 62.100 0.232 0.000 0.966 113 T CB -0.411 68.597 68.868 0.233 0.000 1.002 113 T HN 0.631 nan 8.240 nan 0.000 0.542 114 F N 3.704 123.560 119.950 -0.156 0.000 2.578 114 F HA 0.310 4.837 4.527 0.001 0.000 0.376 114 F C -2.255 173.188 175.800 -0.596 0.000 1.085 114 F CA -2.373 55.279 58.000 -0.581 0.000 1.260 114 F CB 0.352 38.918 39.000 -0.723 0.000 1.095 114 F HN -0.030 nan 8.300 nan 0.000 0.573 115 P HA 0.054 nan 4.420 nan 0.000 0.255 115 P C 0.482 177.746 177.300 -0.060 0.000 1.161 115 P CA 1.970 64.806 63.100 -0.441 0.000 0.768 115 P CB 0.067 31.425 31.700 -0.571 0.000 0.746 116 G N 2.588 111.400 108.800 0.021 0.000 2.284 116 G HA2 -0.346 3.615 3.960 0.001 0.000 0.247 116 G HA3 -0.346 3.615 3.960 0.001 0.000 0.247 116 G C 1.153 176.183 174.900 0.217 0.000 1.012 116 G CA 0.237 45.408 45.100 0.119 0.000 0.618 116 G HN 0.653 nan 8.290 nan 0.000 0.521 117 H N 1.107 120.226 119.070 0.082 0.000 2.428 117 H HA -0.015 4.542 4.556 0.001 0.000 0.296 117 H C 2.919 178.263 175.328 0.027 0.000 1.062 117 H CA 1.320 57.405 56.048 0.062 0.000 1.350 117 H CB 0.138 29.969 29.762 0.115 0.000 1.403 117 H HN 0.649 nan 8.280 nan 0.000 0.533 118 S N 0.890 116.692 115.700 0.170 0.000 2.442 118 S HA -0.100 4.371 4.470 0.001 0.000 0.236 118 S C 2.318 176.940 174.600 0.037 0.000 1.007 118 S CA 0.584 58.852 58.200 0.113 0.000 0.965 118 S CB -0.179 63.055 63.200 0.058 0.000 0.773 118 S HN 0.428 nan 8.310 nan 0.000 0.504 119 A N 1.547 124.380 122.820 0.020 0.000 1.978 119 A HA 0.080 4.400 4.320 0.001 0.000 0.220 119 A C 2.167 179.743 177.584 -0.014 0.000 1.170 119 A CA 1.325 53.358 52.037 -0.007 0.000 0.636 119 A CB -0.392 18.605 19.000 -0.005 0.000 0.810 119 A HN 0.522 nan 8.150 nan 0.000 0.448 120 L N -2.246 118.965 121.223 -0.020 0.000 2.467 120 L HA 0.296 4.637 4.340 0.001 0.000 0.213 120 L C 0.830 177.677 176.870 -0.039 0.000 1.053 120 L CA 0.586 55.399 54.840 -0.045 0.000 0.847 120 L CB -0.621 41.381 42.059 -0.094 0.000 1.075 120 L HN 0.369 nan 8.230 nan 0.000 0.479 121 M N 2.856 122.428 119.600 -0.046 0.000 2.495 121 M HA 0.218 4.698 4.480 0.001 0.000 0.346 121 M C -0.421 176.024 176.300 0.242 0.000 1.251 121 M CA 0.007 55.268 55.300 -0.066 0.000 1.249 121 M CB 0.274 32.631 32.600 -0.405 0.000 1.229 121 M HN 0.001 nan 8.290 nan 0.000 0.450 122 K N 1.297 121.835 120.400 0.230 0.000 2.575 122 K HA 0.903 5.224 4.320 0.001 0.000 0.279 122 K C -1.316 175.109 176.600 -0.292 0.000 0.969 122 K CA -0.624 55.695 56.287 0.054 0.000 0.868 122 K CB 1.780 34.294 32.500 0.024 0.000 1.457 122 K HN 0.505 nan 8.250 nan 0.000 0.426 123 G N -0.076 108.208 108.800 -0.860 0.000 2.550 123 G HA2 0.525 4.485 3.960 0.001 0.000 0.293 123 G HA3 0.525 4.485 3.960 0.001 0.000 0.293 123 G C -1.399 173.072 174.900 -0.715 0.000 1.402 123 G CA -0.286 44.258 45.100 -0.926 0.000 0.784 123 G HN 0.915 nan 8.290 nan 0.000 0.482 124 T N -1.763 112.650 114.554 -0.234 0.000 2.929 124 T HA 0.736 5.087 4.350 0.001 0.000 0.284 124 T C -0.405 174.439 174.700 0.241 0.000 1.014 124 T CA -0.647 61.457 62.100 0.007 0.000 1.051 124 T CB 1.868 70.755 68.868 0.030 0.000 1.028 124 T HN 0.932 nan 8.240 nan 0.000 0.485 125 L N 1.279 122.670 121.223 0.281 0.000 2.386 125 L HA 0.802 5.143 4.340 0.001 0.000 0.271 125 L C -0.635 176.380 176.870 0.242 0.000 0.993 125 L CA -0.243 54.773 54.840 0.293 0.000 0.819 125 L CB 2.350 44.593 42.059 0.307 0.000 1.294 125 L HN 0.951 nan 8.230 nan 0.000 0.414 126 T N 4.192 118.842 114.554 0.159 0.000 2.916 126 T HA 0.467 4.818 4.350 0.001 0.000 0.305 126 T C -0.808 173.935 174.700 0.072 0.000 1.119 126 T CA -0.503 61.688 62.100 0.151 0.000 1.008 126 T CB 1.179 70.115 68.868 0.113 0.000 1.129 126 T HN 0.532 nan 8.240 nan 0.000 0.480 127 L N 3.323 124.597 121.223 0.085 0.000 2.417 127 L HA 0.579 4.919 4.340 0.001 0.000 0.268 127 L C 0.057 176.946 176.870 0.032 0.000 1.158 127 L CA -0.121 54.739 54.840 0.033 0.000 0.819 127 L CB 1.081 43.174 42.059 0.057 0.000 1.112 127 L HN 0.599 nan 8.230 nan 0.000 0.458 128 K N 0.000 120.409 120.400 0.014 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.300 56.287 0.021 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543