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 3azu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSQPGNLP 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 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 Q N -0.674 119.111 119.800 -0.025 0.000 1.675 2 Q HA -0.279 4.058 4.340 -0.005 0.000 0.365 2 Q C 0.005 175.978 176.000 -0.046 0.000 0.856 2 Q CA 2.397 58.172 55.803 -0.047 0.000 0.832 2 Q CB -1.398 27.287 28.738 -0.089 0.000 3.604 2 Q HN 1.467 nan 8.270 nan 0.000 0.678 3 c N 2.228 120.726 118.600 -0.170 0.000 2.624 3 c HA 0.593 5.160 4.570 -0.005 0.000 0.263 3 c C -0.144 173.365 174.090 -0.970 0.000 1.587 3 c CA 0.131 56.277 56.329 -0.306 0.000 1.718 3 c CB -1.179 41.242 42.510 -0.149 0.000 3.050 3 c HN 0.517 nan 8.230 nan 0.000 0.517 4 S N -0.670 114.531 115.700 -0.832 0.000 2.556 4 S HA 0.823 5.289 4.470 -0.005 0.000 0.271 4 S C -1.312 172.963 174.600 -0.542 0.000 1.135 4 S CA -0.627 57.044 58.200 -0.882 0.000 0.858 4 S CB 1.931 64.826 63.200 -0.508 0.000 1.114 4 S HN 0.228 nan 8.310 nan 0.000 0.468 5 V N 0.785 120.426 119.914 -0.455 0.000 2.925 5 V HA 0.654 4.770 4.120 -0.005 0.000 0.311 5 V C -2.045 173.893 176.094 -0.259 0.000 1.104 5 V CA -0.626 61.538 62.300 -0.227 0.000 0.954 5 V CB 2.215 33.996 31.823 -0.070 0.000 1.022 5 V HN 1.045 nan 8.190 nan 0.000 0.427 6 D N 5.518 125.806 120.400 -0.187 0.000 2.308 6 D HA 0.610 5.246 4.640 -0.005 0.000 0.242 6 D C -0.511 175.695 176.300 -0.155 0.000 1.059 6 D CA 0.208 54.104 54.000 -0.173 0.000 0.830 6 D CB 1.955 42.684 40.800 -0.118 0.000 1.161 6 D HN 0.498 nan 8.370 nan 0.000 0.494 7 I N 1.335 121.794 120.570 -0.184 0.000 2.646 7 I HA 0.312 4.479 4.170 -0.005 0.000 0.299 7 I C -0.135 175.959 176.117 -0.038 0.000 1.036 7 I CA -0.809 60.397 61.300 -0.158 0.000 1.074 7 I CB 1.890 39.683 38.000 -0.345 0.000 1.258 7 I HN -0.006 nan 8.210 nan 0.000 0.430 8 Q N 2.544 122.379 119.800 0.058 0.000 2.375 8 Q HA 0.637 4.974 4.340 -0.005 0.000 0.271 8 Q C -0.501 175.653 176.000 0.256 0.000 1.074 8 Q CA -0.711 55.167 55.803 0.126 0.000 0.808 8 Q CB 2.822 31.617 28.738 0.095 0.000 1.327 8 Q HN 0.835 nan 8.270 nan 0.000 0.441 9 G N 1.608 110.571 108.800 0.272 0.000 2.470 9 G HA2 0.522 4.478 3.960 -0.005 0.000 0.320 9 G HA3 0.522 4.478 3.960 -0.005 0.000 0.320 9 G C -0.888 174.123 174.900 0.185 0.000 1.245 9 G CA -0.451 44.737 45.100 0.146 0.000 0.935 9 G HN 0.652 nan 8.290 nan 0.000 0.476 10 N N 0.158 118.916 118.700 0.096 0.000 2.815 10 N HA 0.335 5.072 4.740 -0.005 0.000 0.315 10 N C 0.076 175.701 175.510 0.192 0.000 1.320 10 N CA -0.973 52.166 53.050 0.147 0.000 0.846 10 N CB 1.009 39.539 38.487 0.071 0.000 1.344 10 N HN 0.125 nan 8.380 nan 0.000 0.593 11 D N -1.051 119.404 120.400 0.090 0.000 2.371 11 D HA -0.049 4.587 4.640 -0.005 0.000 0.221 11 D C 0.120 176.425 176.300 0.008 0.000 0.986 11 D CA 1.041 55.066 54.000 0.042 0.000 0.899 11 D CB -0.060 40.750 40.800 0.016 0.000 0.902 11 D HN 0.536 nan 8.370 nan 0.000 0.530 12 Q N -0.327 119.472 119.800 -0.002 0.000 2.211 12 Q HA 0.294 4.630 4.340 -0.005 0.000 0.231 12 Q C 0.412 176.358 176.000 -0.090 0.000 0.865 12 Q CA -0.211 55.570 55.803 -0.037 0.000 0.997 12 Q CB 0.294 29.018 28.738 -0.023 0.000 1.101 12 Q HN 0.066 nan 8.270 nan 0.000 0.468 13 M N 0.312 119.841 119.600 -0.118 0.000 2.427 13 M HA -0.317 4.160 4.480 -0.005 0.000 0.204 13 M C -1.494 174.610 176.300 -0.326 0.000 0.413 13 M CA 0.804 55.926 55.300 -0.296 0.000 0.507 13 M CB -0.601 31.755 32.600 -0.408 0.000 1.823 13 M HN 0.288 nan 8.290 nan 0.000 0.859 14 Q N 0.044 119.694 119.800 -0.251 0.000 2.372 14 Q HA 0.585 4.922 4.340 -0.005 0.000 0.273 14 Q C -0.997 174.938 176.000 -0.109 0.000 1.078 14 Q CA -0.790 54.903 55.803 -0.182 0.000 0.806 14 Q CB 1.761 30.467 28.738 -0.054 0.000 1.332 14 Q HN 0.257 nan 8.270 nan 0.000 0.435 15 F N 1.872 121.805 119.950 -0.030 0.000 2.370 15 F HA 0.118 4.642 4.527 -0.006 0.000 0.319 15 F C 1.595 177.438 175.800 0.072 0.000 1.129 15 F CA -0.805 57.227 58.000 0.053 0.000 1.109 15 F CB 0.564 39.690 39.000 0.210 0.000 1.262 15 F HN 0.585 nan 8.300 nan 0.000 0.534 16 N N -0.723 118.146 118.700 0.281 0.000 2.336 16 N HA -0.026 4.711 4.740 -0.005 0.000 0.189 16 N C -0.054 175.553 175.510 0.161 0.000 1.113 16 N CA 0.353 53.501 53.050 0.164 0.000 0.858 16 N CB 0.375 38.923 38.487 0.102 0.000 0.970 16 N HN 0.478 nan 8.380 nan 0.000 0.471 17 T N -0.398 114.294 114.554 0.231 0.000 2.982 17 T HA 0.391 4.738 4.350 -0.005 0.000 0.321 17 T C -1.137 173.824 174.700 0.435 0.000 1.229 17 T CA -0.663 61.581 62.100 0.240 0.000 1.044 17 T CB 0.849 69.806 68.868 0.148 0.000 1.184 17 T HN 0.085 nan 8.240 nan 0.000 0.477 18 N N 1.654 120.565 118.700 0.352 0.000 2.200 18 N HA 0.572 5.309 4.740 -0.005 0.000 0.224 18 N C -0.639 175.047 175.510 0.293 0.000 1.179 18 N CA -0.273 52.961 53.050 0.307 0.000 0.877 18 N CB 1.436 40.000 38.487 0.130 0.000 1.072 18 N HN 0.697 nan 8.380 nan 0.000 0.519 19 A N 0.628 123.685 122.820 0.395 0.000 2.517 19 A HA 0.702 5.019 4.320 -0.005 0.000 0.297 19 A C -1.491 176.275 177.584 0.303 0.000 1.050 19 A CA -0.465 51.770 52.037 0.331 0.000 0.694 19 A CB 1.132 20.239 19.000 0.178 0.000 1.277 19 A HN 0.093 nan 8.150 nan 0.000 0.400 20 I N 1.318 122.063 120.570 0.290 0.000 2.582 20 I HA 0.481 4.647 4.170 -0.005 0.000 0.292 20 I C -0.497 175.668 176.117 0.080 0.000 1.066 20 I CA -0.476 60.913 61.300 0.148 0.000 1.053 20 I CB 2.874 40.933 38.000 0.098 0.000 1.241 20 I HN 0.586 nan 8.210 nan 0.000 0.421 21 T N 4.863 119.428 114.554 0.019 0.000 2.792 21 T HA 0.484 4.831 4.350 -0.005 0.000 0.280 21 T C -0.424 174.184 174.700 -0.153 0.000 0.990 21 T CA -0.496 61.592 62.100 -0.020 0.000 0.960 21 T CB 1.946 70.830 68.868 0.027 0.000 0.939 21 T HN 0.167 nan 8.240 nan 0.000 0.439 22 V N 3.566 123.339 119.914 -0.235 0.000 2.347 22 V HA 0.267 4.384 4.120 -0.005 0.000 0.280 22 V C 0.207 176.227 176.094 -0.123 0.000 1.021 22 V CA -0.917 61.134 62.300 -0.416 0.000 0.847 22 V CB 1.486 32.989 31.823 -0.534 0.000 0.990 22 V HN 0.829 nan 8.190 nan 0.000 0.444 23 D N 3.697 124.085 120.400 -0.020 0.000 2.425 23 D HA 0.056 4.693 4.640 -0.005 0.000 0.247 23 D C 1.064 177.374 176.300 0.018 0.000 1.147 23 D CA 0.139 54.150 54.000 0.019 0.000 0.879 23 D CB 1.192 42.020 40.800 0.047 0.000 1.179 23 D HN 0.488 nan 8.370 nan 0.000 0.456 24 K N 1.185 121.595 120.400 0.017 0.000 2.360 24 K HA -0.117 4.200 4.320 -0.005 0.000 0.201 24 K C 1.586 178.200 176.600 0.022 0.000 1.046 24 K CA 0.970 57.270 56.287 0.022 0.000 0.940 24 K CB 0.158 32.673 32.500 0.024 0.000 0.748 24 K HN 0.398 nan 8.250 nan 0.000 0.465 25 S N -0.536 115.177 115.700 0.022 0.000 2.561 25 S HA 0.006 4.473 4.470 -0.005 0.000 0.225 25 S C 0.753 175.363 174.600 0.017 0.000 0.977 25 S CA -0.235 57.975 58.200 0.018 0.000 0.926 25 S CB -0.454 62.755 63.200 0.014 0.000 0.769 25 S HN 0.139 nan 8.310 nan 0.000 0.533 26 c N 3.011 121.629 118.600 0.030 0.000 2.576 26 c HA 0.333 4.900 4.570 -0.005 0.000 0.401 26 c C 1.741 175.839 174.090 0.013 0.000 1.314 26 c CA -0.609 55.739 56.329 0.032 0.000 1.855 26 c CB 0.150 42.722 42.510 0.103 0.000 2.537 26 c HN 0.552 nan 8.230 nan 0.000 0.578 27 K N 1.083 121.478 120.400 -0.008 0.000 2.098 27 K HA -0.000 4.316 4.320 -0.005 0.000 0.203 27 K C 0.587 177.171 176.600 -0.027 0.000 1.051 27 K CA 1.031 57.313 56.287 -0.009 0.000 0.957 27 K CB 0.158 32.649 32.500 -0.015 0.000 0.738 27 K HN 0.695 nan 8.250 nan 0.000 0.447 28 Q N -0.514 119.247 119.800 -0.064 0.000 2.394 28 Q HA 0.372 4.709 4.340 -0.005 0.000 0.273 28 Q C -1.735 174.151 176.000 -0.190 0.000 1.089 28 Q CA -0.702 55.020 55.803 -0.134 0.000 0.812 28 Q CB 2.201 30.862 28.738 -0.128 0.000 1.353 28 Q HN -0.040 nan 8.270 nan 0.000 0.438 29 F N 0.426 120.008 119.950 -0.613 0.000 2.532 29 F HA 0.535 5.059 4.527 -0.005 0.000 0.321 29 F C -0.797 174.607 175.800 -0.659 0.000 1.089 29 F CA -0.290 57.318 58.000 -0.654 0.000 0.926 29 F CB 2.039 40.542 39.000 -0.829 0.000 1.168 29 F HN 0.317 nan 8.300 nan 0.000 0.459 30 T N 4.897 118.910 114.554 -0.901 0.000 2.809 30 T HA 0.498 4.845 4.350 -0.005 0.000 0.284 30 T C -0.985 173.347 174.700 -0.612 0.000 0.992 30 T CA -0.566 61.178 62.100 -0.593 0.000 0.957 30 T CB 1.322 69.919 68.868 -0.450 0.000 0.942 30 T HN 0.313 nan 8.240 nan 0.000 0.439 31 V N 4.754 124.385 119.914 -0.472 0.000 2.394 31 V HA 0.401 4.518 4.120 -0.005 0.000 0.282 31 V C -0.234 175.604 176.094 -0.427 0.000 1.031 31 V CA -0.955 60.996 62.300 -0.583 0.000 0.881 31 V CB 1.144 32.323 31.823 -1.074 0.000 0.982 31 V HN 0.761 nan 8.190 nan 0.000 0.451 32 N N 4.482 122.968 118.700 -0.357 0.000 2.424 32 N HA 0.517 5.254 4.740 -0.005 0.000 0.271 32 N C -0.925 174.462 175.510 -0.205 0.000 0.985 32 N CA -0.414 52.495 53.050 -0.234 0.000 0.921 32 N CB 2.190 40.563 38.487 -0.189 0.000 1.149 32 N HN 0.520 nan 8.380 nan 0.000 0.492 33 L N 1.863 123.007 121.223 -0.132 0.000 2.317 33 L HA 0.612 4.948 4.340 -0.005 0.000 0.281 33 L C -0.210 176.664 176.870 0.007 0.000 1.024 33 L CA -0.232 54.576 54.840 -0.053 0.000 0.810 33 L CB 1.218 43.288 42.059 0.018 0.000 1.240 33 L HN 0.626 nan 8.230 nan 0.000 0.427 34 S N 3.287 119.010 115.700 0.038 0.000 2.595 34 S HA 0.598 5.065 4.470 -0.005 0.000 0.281 34 S C -1.015 173.646 174.600 0.100 0.000 1.117 34 S CA -0.862 57.369 58.200 0.053 0.000 0.873 34 S CB 1.866 65.081 63.200 0.024 0.000 1.108 34 S HN 0.603 nan 8.310 nan 0.000 0.477 35 Q N 1.821 121.678 119.800 0.096 0.000 2.401 35 Q HA 0.353 4.689 4.340 -0.005 0.000 0.260 35 Q C -2.205 173.842 176.000 0.078 0.000 1.034 35 Q CA -2.183 53.693 55.803 0.122 0.000 0.737 35 Q CB 1.812 30.619 28.738 0.115 0.000 1.227 35 Q HN 0.574 nan 8.270 nan 0.000 0.488 36 P HA 0.030 nan 4.420 nan 0.000 0.247 36 P C 0.424 177.750 177.300 0.043 0.000 1.225 36 P CA 0.288 63.418 63.100 0.051 0.000 0.768 36 P CB 0.440 32.170 31.700 0.049 0.000 1.020 37 G N 0.668 109.496 108.800 0.047 0.000 2.671 37 G HA2 0.245 4.202 3.960 -0.005 0.000 0.275 37 G HA3 0.245 4.202 3.960 -0.005 0.000 0.275 37 G C 0.164 175.075 174.900 0.019 0.000 1.368 37 G CA -0.509 44.611 45.100 0.032 0.000 1.044 37 G HN -0.018 nan 8.290 nan 0.000 0.543 38 N N -1.433 117.274 118.700 0.011 0.000 2.184 38 N HA 0.240 4.976 4.740 -0.005 0.000 0.206 38 N C 0.002 175.512 175.510 -0.001 0.000 1.151 38 N CA -0.157 52.897 53.050 0.006 0.000 0.878 38 N CB 0.730 39.221 38.487 0.007 0.000 1.014 38 N HN 0.172 nan 8.380 nan 0.000 0.512 39 L N 1.948 123.164 121.223 -0.012 0.000 2.357 39 L HA 0.487 4.824 4.340 -0.005 0.000 0.273 39 L C -1.967 174.881 176.870 -0.036 0.000 1.080 39 L CA -2.001 52.824 54.840 -0.025 0.000 0.803 39 L CB 1.149 43.184 42.059 -0.041 0.000 1.174 39 L HN -0.072 nan 8.230 nan 0.000 0.443 40 P HA 0.067 nan 4.420 nan 0.000 0.274 40 P C -0.438 176.844 177.300 -0.030 0.000 1.237 40 P CA -0.527 62.567 63.100 -0.011 0.000 0.793 40 P CB 0.724 32.432 31.700 0.014 0.000 0.977 41 K N 1.862 122.262 120.400 -0.001 0.000 2.211 41 K HA -0.192 4.125 4.320 -0.005 0.000 0.203 41 K C 1.334 178.016 176.600 0.137 0.000 1.050 41 K CA 2.037 58.332 56.287 0.013 0.000 0.945 41 K CB -0.899 31.639 32.500 0.064 0.000 0.732 41 K HN 0.420 nan 8.250 nan 0.000 0.451 42 N N 0.560 119.355 118.700 0.159 0.000 2.381 42 N HA -0.130 4.607 4.740 -0.005 0.000 0.182 42 N C 1.340 177.052 175.510 0.336 0.000 1.025 42 N CA 0.907 54.113 53.050 0.260 0.000 0.888 42 N CB 0.109 38.687 38.487 0.151 0.000 0.965 42 N HN 0.026 nan 8.380 nan 0.000 0.438 43 V N -0.692 119.320 119.914 0.163 0.000 2.581 43 V HA 0.192 4.309 4.120 -0.005 0.000 0.240 43 V C 0.964 176.986 176.094 -0.121 0.000 1.054 43 V CA 0.857 63.231 62.300 0.123 0.000 1.076 43 V CB 0.053 31.904 31.823 0.047 0.000 0.748 43 V HN 0.390 nan 8.190 nan 0.000 0.474 44 M N 0.811 120.180 119.600 -0.387 0.000 3.320 44 M HA 0.509 4.985 4.480 -0.005 0.000 0.414 44 M C 0.234 175.992 176.300 -0.904 0.000 1.553 44 M CA -0.499 54.438 55.300 -0.605 0.000 0.742 44 M CB 0.188 32.620 32.600 -0.280 0.000 1.434 44 M HN 0.138 nan 8.290 nan 0.000 0.505 45 G N 0.568 108.766 108.800 -1.003 0.000 2.442 45 G HA2 0.449 4.406 3.960 -0.005 0.000 0.249 45 G HA3 0.449 4.406 3.960 -0.005 0.000 0.249 45 G C -0.836 173.793 174.900 -0.452 0.000 1.263 45 G CA -0.088 44.714 45.100 -0.496 0.000 0.846 45 G HN 0.588 nan 8.290 nan 0.000 0.555 46 H N 0.524 119.628 119.070 0.056 0.000 2.821 46 H HA 0.460 5.012 4.556 -0.006 0.000 0.373 46 H C -0.155 175.328 175.328 0.260 0.000 1.165 46 H CA -0.818 55.331 56.048 0.168 0.000 1.154 46 H CB 2.453 32.333 29.762 0.195 0.000 1.765 46 H HN 0.696 nan 8.280 nan 0.000 0.549 47 N N -0.048 118.933 118.700 0.467 0.000 2.774 47 N HA 0.183 4.920 4.740 -0.005 0.000 0.264 47 N C -1.668 174.159 175.510 0.528 0.000 1.415 47 N CA -0.948 52.355 53.050 0.422 0.000 0.815 47 N CB 1.686 40.371 38.487 0.330 0.000 1.514 47 N HN 0.623 nan 8.380 nan 0.000 0.523 48 W N 1.122 122.552 121.300 0.216 0.000 2.424 48 W HA 0.681 5.338 4.660 -0.004 0.000 0.318 48 W C -1.709 174.824 176.519 0.023 0.000 1.016 48 W CA -0.488 56.927 57.345 0.116 0.000 1.268 48 W CB 0.977 30.416 29.460 -0.035 0.000 1.297 48 W HN 0.359 nan 8.180 nan 0.000 0.428 49 V N 7.186 126.845 119.914 -0.424 0.000 2.667 49 V HA 0.537 4.654 4.120 -0.005 0.000 0.308 49 V C -0.932 174.495 176.094 -1.111 0.000 1.048 49 V CA -1.098 60.848 62.300 -0.589 0.000 0.928 49 V CB 1.592 33.031 31.823 -0.640 0.000 1.004 49 V HN 0.383 nan 8.190 nan 0.000 0.444 50 L N 4.167 124.940 121.223 -0.750 0.000 2.385 50 L HA 0.904 5.241 4.340 -0.005 0.000 0.273 50 L C -0.097 176.629 176.870 -0.240 0.000 0.990 50 L CA 0.446 54.899 54.840 -0.645 0.000 0.821 50 L CB 1.923 43.594 42.059 -0.646 0.000 1.279 50 L HN 0.931 nan 8.230 nan 0.000 0.412 51 S N 0.895 116.608 115.700 0.022 0.000 2.776 51 S HA 0.743 5.209 4.470 -0.005 0.000 0.292 51 S C -0.355 174.414 174.600 0.283 0.000 1.187 51 S CA -0.197 58.114 58.200 0.185 0.000 0.834 51 S CB 1.001 64.379 63.200 0.296 0.000 1.199 51 S HN 0.846 nan 8.310 nan 0.000 0.514 52 T N -1.256 113.428 114.554 0.216 0.000 2.813 52 T HA 0.609 4.955 4.350 -0.005 0.000 0.297 52 T C 1.608 176.325 174.700 0.028 0.000 1.036 52 T CA -0.233 61.907 62.100 0.065 0.000 1.044 52 T CB 0.462 69.304 68.868 -0.043 0.000 0.993 52 T HN 1.245 nan 8.240 nan 0.000 0.535 53 A N 1.433 124.224 122.820 -0.049 0.000 1.908 53 A HA 0.115 4.432 4.320 -0.005 0.000 0.218 53 A C 2.663 180.208 177.584 -0.066 0.000 1.181 53 A CA 1.903 53.909 52.037 -0.051 0.000 0.627 53 A CB -1.574 17.383 19.000 -0.071 0.000 0.818 53 A HN 1.248 nan 8.150 nan 0.000 0.445 54 A N -0.028 122.753 122.820 -0.066 0.000 1.908 54 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 54 A C 1.702 179.256 177.584 -0.050 0.000 1.181 54 A CA 1.925 53.927 52.037 -0.058 0.000 0.627 54 A CB -0.535 18.434 19.000 -0.052 0.000 0.818 54 A HN 0.481 nan 8.150 nan 0.000 0.445 55 D N -1.125 119.259 120.400 -0.027 0.000 2.347 55 D HA -0.030 4.606 4.640 -0.005 0.000 0.213 55 D C 1.733 178.000 176.300 -0.055 0.000 0.985 55 D CA 0.672 54.663 54.000 -0.016 0.000 0.879 55 D CB -0.223 40.597 40.800 0.034 0.000 0.919 55 D HN 0.560 nan 8.370 nan 0.000 0.526 56 M N 0.483 120.008 119.600 -0.125 0.000 2.089 56 M HA -0.279 4.197 4.480 -0.005 0.000 0.257 56 M C 1.939 178.005 176.300 -0.391 0.000 1.071 56 M CA 1.547 56.610 55.300 -0.395 0.000 1.096 56 M CB 0.129 32.427 32.600 -0.504 0.000 1.330 56 M HN -0.168 nan 8.290 nan 0.000 0.403 57 Q N -0.190 119.465 119.800 -0.242 0.000 2.124 57 Q HA -0.099 4.237 4.340 -0.005 0.000 0.202 57 Q C 2.055 177.985 176.000 -0.117 0.000 0.977 57 Q CA 1.911 57.607 55.803 -0.178 0.000 0.850 57 Q CB -0.851 27.813 28.738 -0.123 0.000 0.901 57 Q HN 0.762 nan 8.270 nan 0.000 0.429 58 G N -0.245 108.507 108.800 -0.081 0.000 2.402 58 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.216 58 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.216 58 G C 1.611 176.499 174.900 -0.021 0.000 1.162 58 G CA 0.943 46.019 45.100 -0.041 0.000 0.777 58 G HN 0.280 nan 8.290 nan 0.000 0.539 59 V N 0.486 120.395 119.914 -0.008 0.000 2.307 59 V HA -0.158 3.958 4.120 -0.005 0.000 0.245 59 V C 3.005 179.134 176.094 0.058 0.000 1.045 59 V CA 1.420 63.759 62.300 0.065 0.000 1.024 59 V CB -0.461 31.485 31.823 0.205 0.000 0.651 59 V HN 0.231 nan 8.190 nan 0.000 0.449 60 V N -0.153 119.742 119.914 -0.032 0.000 2.295 60 V HA -0.292 3.825 4.120 -0.005 0.000 0.246 60 V C 2.603 178.690 176.094 -0.011 0.000 1.049 60 V CA 2.727 65.014 62.300 -0.022 0.000 1.024 60 V CB -0.935 30.798 31.823 -0.149 0.000 0.648 60 V HN 0.608 nan 8.190 nan 0.000 0.447 61 T N -0.104 114.430 114.554 -0.033 0.000 2.652 61 T HA -0.205 4.142 4.350 -0.005 0.000 0.267 61 T C 1.589 176.288 174.700 -0.002 0.000 1.039 61 T CA 1.931 64.017 62.100 -0.023 0.000 1.153 61 T CB -0.427 68.421 68.868 -0.033 0.000 0.863 61 T HN 0.506 nan 8.240 nan 0.000 0.428 62 D N 0.499 120.902 120.400 0.005 0.000 2.219 62 D HA 0.037 4.674 4.640 -0.005 0.000 0.205 62 D C 2.188 178.505 176.300 0.028 0.000 0.970 62 D CA 0.866 54.874 54.000 0.012 0.000 0.851 62 D CB -0.676 40.131 40.800 0.011 0.000 0.943 62 D HN 0.469 nan 8.370 nan 0.000 0.488 63 G N 1.351 110.179 108.800 0.048 0.000 2.394 63 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.214 63 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.214 63 G C 1.580 176.555 174.900 0.126 0.000 1.176 63 G CA 0.963 46.114 45.100 0.084 0.000 0.786 63 G HN 0.381 nan 8.290 nan 0.000 0.533 64 M N 0.152 119.806 119.600 0.090 0.000 2.476 64 M HA 0.442 4.919 4.480 -0.005 0.000 0.262 64 M C 2.302 178.674 176.300 0.120 0.000 1.079 64 M CA 1.423 56.792 55.300 0.115 0.000 1.104 64 M CB 0.046 32.617 32.600 -0.047 0.000 1.409 64 M HN 0.102 nan 8.290 nan 0.000 0.467 65 A N 0.261 123.115 122.820 0.057 0.000 2.119 65 A HA 0.062 4.379 4.320 -0.005 0.000 0.216 65 A C 2.121 179.710 177.584 0.008 0.000 1.152 65 A CA 1.276 53.328 52.037 0.025 0.000 0.708 65 A CB -0.519 18.486 19.000 0.008 0.000 0.805 65 A HN 0.585 nan 8.150 nan 0.000 0.460 66 S N -0.981 114.723 115.700 0.007 0.000 2.501 66 S HA 0.416 4.883 4.470 -0.005 0.000 0.220 66 S C 1.111 175.626 174.600 -0.141 0.000 0.997 66 S CA 0.558 58.729 58.200 -0.048 0.000 0.919 66 S CB -0.237 62.941 63.200 -0.037 0.000 0.778 66 S HN 1.632 nan 8.310 nan 0.000 0.523 67 G N 1.242 109.904 108.800 -0.230 0.000 2.781 67 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.683 67 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.683 67 G C 0.274 174.614 174.900 -0.933 0.000 1.390 67 G CA -0.182 44.611 45.100 -0.512 0.000 0.850 67 G HN 0.328 nan 8.290 nan 0.000 0.557 68 L N 0.173 120.803 121.223 -0.989 0.000 2.013 68 L HA -0.116 4.221 4.340 -0.005 0.000 0.212 68 L C 2.864 179.540 176.870 -0.324 0.000 1.073 68 L CA 2.945 57.367 54.840 -0.696 0.000 0.753 68 L CB -0.413 41.485 42.059 -0.267 0.000 0.890 68 L HN 0.836 nan 8.230 nan 0.000 0.432 69 D N -0.735 119.531 120.400 -0.223 0.000 2.221 69 D HA -0.269 4.368 4.640 -0.005 0.000 0.204 69 D C 1.352 177.586 176.300 -0.110 0.000 0.982 69 D CA 1.153 55.080 54.000 -0.122 0.000 0.857 69 D CB -0.184 40.562 40.800 -0.089 0.000 0.934 69 D HN 0.339 nan 8.370 nan 0.000 0.475 70 K N 0.533 120.836 120.400 -0.162 0.000 2.493 70 K HA 0.047 4.363 4.320 -0.005 0.000 0.207 70 K C -0.307 176.235 176.600 -0.096 0.000 1.033 70 K CA -0.128 56.094 56.287 -0.107 0.000 1.161 70 K CB 0.293 32.733 32.500 -0.100 0.000 0.873 70 K HN -0.027 nan 8.250 nan 0.000 0.491 71 D N -0.079 120.258 120.400 -0.105 0.000 2.955 71 D HA -0.257 4.380 4.640 -0.005 0.000 0.226 71 D C -0.793 175.567 176.300 0.100 0.000 1.178 71 D CA 0.809 54.814 54.000 0.008 0.000 0.808 71 D CB -0.904 39.944 40.800 0.080 0.000 1.099 71 D HN 0.376 nan 8.370 nan 0.000 0.421 72 Y N -2.326 117.973 120.300 -0.002 0.000 3.491 72 Y HA -0.246 4.300 4.550 -0.006 0.000 0.215 72 Y C 0.425 176.320 175.900 -0.009 0.000 1.219 72 Y CA 0.629 58.714 58.100 -0.025 0.000 1.485 72 Y CB -1.602 36.835 38.460 -0.038 0.000 1.450 72 Y HN 0.337 nan 8.280 nan 0.000 0.603 73 L N 0.097 121.355 121.223 0.057 0.000 2.431 73 L HA 0.382 4.719 4.340 -0.005 0.000 0.266 73 L C 0.028 176.882 176.870 -0.027 0.000 0.978 73 L CA -1.083 53.757 54.840 0.000 0.000 0.822 73 L CB 2.068 44.061 42.059 -0.109 0.000 1.310 73 L HN 0.053 nan 8.230 nan 0.000 0.409 74 K N 5.369 125.759 120.400 -0.016 0.000 2.339 74 K HA 0.296 4.613 4.320 -0.005 0.000 0.286 74 K C -2.248 174.337 176.600 -0.025 0.000 1.050 74 K CA -1.283 54.996 56.287 -0.014 0.000 0.956 74 K CB 0.890 33.391 32.500 0.001 0.000 0.990 74 K HN 0.207 nan 8.250 nan 0.000 0.475 75 P HA -0.048 nan 4.420 nan 0.000 0.266 75 P C -0.886 176.420 177.300 0.010 0.000 1.195 75 P CA 0.380 63.478 63.100 -0.003 0.000 0.768 75 P CB 0.397 32.098 31.700 0.003 0.000 0.838 76 D N -1.245 119.171 120.400 0.026 0.000 2.911 76 D HA -0.161 4.476 4.640 -0.005 0.000 0.227 76 D C -0.007 176.311 176.300 0.029 0.000 1.164 76 D CA 1.134 55.155 54.000 0.035 0.000 0.782 76 D CB -1.042 39.775 40.800 0.029 0.000 1.094 76 D HN 0.510 nan 8.370 nan 0.000 0.425 77 D N 0.258 120.671 120.400 0.023 0.000 2.358 77 D HA 0.127 4.763 4.640 -0.005 0.000 0.258 77 D C 0.779 177.102 176.300 0.038 0.000 1.223 77 D CA 0.098 54.112 54.000 0.024 0.000 0.886 77 D CB 0.803 41.612 40.800 0.015 0.000 1.120 77 D HN -0.083 nan 8.370 nan 0.000 0.482 78 S N 3.470 119.193 115.700 0.037 0.000 2.607 78 S HA -0.010 4.457 4.470 -0.005 0.000 0.224 78 S C 1.554 176.182 174.600 0.046 0.000 0.969 78 S CA 0.223 58.447 58.200 0.041 0.000 0.927 78 S CB 0.197 63.417 63.200 0.034 0.000 0.772 78 S HN 0.502 nan 8.310 nan 0.000 0.533 79 R N 0.587 121.117 120.500 0.049 0.000 2.280 79 R HA 0.161 4.498 4.340 -0.005 0.000 0.195 79 R C -0.143 176.201 176.300 0.072 0.000 0.935 79 R CA 0.157 56.293 56.100 0.061 0.000 1.033 79 R CB 0.155 30.491 30.300 0.061 0.000 0.964 79 R HN 0.173 nan 8.270 nan 0.000 0.489 80 V N 1.836 121.788 119.914 0.063 0.000 2.461 80 V HA 0.100 4.217 4.120 -0.005 0.000 0.275 80 V C 1.328 177.446 176.094 0.040 0.000 1.047 80 V CA 0.018 62.351 62.300 0.054 0.000 0.955 80 V CB 1.481 33.343 31.823 0.065 0.000 0.988 80 V HN 0.181 nan 8.190 nan 0.000 0.471 81 I N 3.312 123.865 120.570 -0.029 0.000 2.703 81 I HA 0.296 4.463 4.170 -0.005 0.000 0.259 81 I C 0.990 177.059 176.117 -0.079 0.000 1.151 81 I CA 0.945 62.195 61.300 -0.083 0.000 1.470 81 I CB 0.217 38.084 38.000 -0.221 0.000 1.112 81 I HN 0.717 nan 8.210 nan 0.000 0.437 82 A N 0.165 122.951 122.820 -0.057 0.000 2.605 82 A HA 0.676 4.993 4.320 -0.005 0.000 0.294 82 A C -1.432 176.253 177.584 0.169 0.000 1.062 82 A CA -0.467 51.596 52.037 0.044 0.000 0.682 82 A CB 0.914 19.927 19.000 0.021 0.000 1.278 82 A HN 0.453 nan 8.150 nan 0.000 0.410 83 H N -1.614 117.549 119.070 0.155 0.000 3.068 83 H HA 0.762 5.315 4.556 -0.005 0.000 0.342 83 H C -0.168 175.281 175.328 0.203 0.000 1.284 83 H CA -0.155 56.000 56.048 0.178 0.000 1.181 83 H CB 0.754 30.564 29.762 0.081 0.000 1.898 83 H HN 0.933 nan 8.280 nan 0.000 0.540 84 T N -0.790 113.973 114.554 0.348 0.000 2.867 84 T HA 0.460 4.806 4.350 -0.005 0.000 0.286 84 T C 0.235 175.126 174.700 0.319 0.000 1.022 84 T CA -1.067 61.174 62.100 0.234 0.000 0.933 84 T CB 0.995 69.996 68.868 0.222 0.000 1.280 84 T HN 0.638 nan 8.240 nan 0.000 0.566 85 K N -0.586 119.946 120.400 0.220 0.000 2.127 85 K HA 0.540 4.856 4.320 -0.005 0.000 0.240 85 K C -0.653 176.073 176.600 0.209 0.000 1.024 85 K CA -0.840 55.569 56.287 0.205 0.000 0.918 85 K CB 0.449 33.031 32.500 0.136 0.000 1.108 85 K HN 0.405 nan 8.250 nan 0.000 0.485 86 L N 2.781 124.120 121.223 0.192 0.000 2.265 86 L HA 0.368 4.704 4.340 -0.005 0.000 0.288 86 L C -0.616 176.351 176.870 0.161 0.000 1.058 86 L CA -0.039 54.930 54.840 0.215 0.000 0.809 86 L CB 0.332 42.541 42.059 0.250 0.000 1.179 86 L HN 0.468 nan 8.230 nan 0.000 0.429 87 I N 1.662 122.324 120.570 0.154 0.000 2.750 87 I HA 0.953 5.120 4.170 -0.005 0.000 0.308 87 I C 0.284 176.439 176.117 0.063 0.000 1.016 87 I CA -0.607 60.757 61.300 0.106 0.000 1.098 87 I CB 1.815 39.880 38.000 0.110 0.000 1.279 87 I HN 0.589 nan 8.210 nan 0.000 0.454 88 G N 1.586 110.410 108.800 0.040 0.000 2.887 88 G HA2 0.503 4.460 3.960 -0.005 0.000 0.277 88 G HA3 0.503 4.460 3.960 -0.005 0.000 0.277 88 G C -0.668 174.239 174.900 0.013 0.000 1.346 88 G CA -0.709 44.392 45.100 0.002 0.000 1.058 88 G HN 0.908 nan 8.290 nan 0.000 0.535 89 S N -1.063 114.637 115.700 0.001 0.000 2.593 89 S HA 0.341 4.807 4.470 -0.005 0.000 0.300 89 S C 1.535 176.147 174.600 0.021 0.000 1.267 89 S CA 0.672 58.880 58.200 0.013 0.000 1.065 89 S CB 0.577 63.780 63.200 0.005 0.000 0.807 89 S HN 2.473 nan 8.310 nan 0.000 0.499 90 G N 1.998 110.814 108.800 0.027 0.000 2.267 90 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.257 90 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.257 90 G C -0.106 174.808 174.900 0.024 0.000 0.998 90 G CA 0.422 45.536 45.100 0.023 0.000 0.620 90 G HN 0.809 nan 8.290 nan 0.000 0.529 91 E N 0.349 120.568 120.200 0.032 0.000 2.345 91 E HA 0.660 5.007 4.350 -0.005 0.000 0.259 91 E C 0.205 176.828 176.600 0.037 0.000 1.117 91 E CA -0.058 56.362 56.400 0.034 0.000 0.913 91 E CB 0.704 30.430 29.700 0.042 0.000 1.057 91 E HN 0.369 nan 8.360 nan 0.000 0.432 92 K N 0.577 120.995 120.400 0.030 0.000 2.512 92 K HA 0.474 4.791 4.320 -0.005 0.000 0.263 92 K C -1.622 174.990 176.600 0.020 0.000 0.966 92 K CA -0.790 55.510 56.287 0.021 0.000 0.851 92 K CB 2.065 34.565 32.500 0.000 0.000 1.395 92 K HN 0.347 nan 8.250 nan 0.000 0.440 93 D N -0.155 120.251 120.400 0.010 0.000 2.836 93 D HA 0.326 4.963 4.640 -0.005 0.000 0.215 93 D C -1.652 174.630 176.300 -0.030 0.000 1.255 93 D CA -0.162 53.842 54.000 0.007 0.000 0.822 93 D CB 1.877 42.705 40.800 0.047 0.000 1.656 93 D HN 0.369 nan 8.370 nan 0.000 0.511 94 S N 0.731 116.400 115.700 -0.051 0.000 2.566 94 S HA 0.813 5.280 4.470 -0.005 0.000 0.298 94 S C -1.317 173.238 174.600 -0.077 0.000 1.083 94 S CA -0.807 57.335 58.200 -0.096 0.000 0.978 94 S CB 2.044 65.175 63.200 -0.115 0.000 1.073 94 S HN 0.424 nan 8.310 nan 0.000 0.491 95 V N 2.169 122.025 119.914 -0.096 0.000 2.668 95 V HA 0.592 4.709 4.120 -0.005 0.000 0.304 95 V C -0.964 175.101 176.094 -0.047 0.000 1.071 95 V CA -0.170 62.106 62.300 -0.041 0.000 0.894 95 V CB 1.923 33.761 31.823 0.026 0.000 1.008 95 V HN 0.941 nan 8.190 nan 0.000 0.425 96 T N 8.075 122.601 114.554 -0.047 0.000 2.867 96 T HA 0.746 5.093 4.350 -0.005 0.000 0.282 96 T C -0.635 174.087 174.700 0.036 0.000 1.000 96 T CA -0.028 62.013 62.100 -0.098 0.000 1.042 96 T CB 0.929 69.722 68.868 -0.125 0.000 0.973 96 T HN 0.737 nan 8.240 nan 0.000 0.465 97 F N -0.470 119.487 119.950 0.013 0.000 2.620 97 F HA 0.767 5.291 4.527 -0.005 0.000 0.320 97 F C -0.729 175.094 175.800 0.038 0.000 1.069 97 F CA -1.668 56.351 58.000 0.031 0.000 0.953 97 F CB 0.876 39.914 39.000 0.063 0.000 1.322 97 F HN 0.232 nan 8.300 nan 0.000 0.479 98 D N 0.969 121.516 120.400 0.246 0.000 2.295 98 D HA 0.307 4.943 4.640 -0.005 0.000 0.248 98 D C 0.911 177.340 176.300 0.216 0.000 1.154 98 D CA -0.204 53.875 54.000 0.131 0.000 0.857 98 D CB 1.966 42.826 40.800 0.101 0.000 1.117 98 D HN 0.460 nan 8.370 nan 0.000 0.468 99 V N 2.822 122.799 119.914 0.106 0.000 2.720 99 V HA -0.216 3.901 4.120 -0.005 0.000 0.256 99 V C 2.188 178.345 176.094 0.106 0.000 1.082 99 V CA 1.964 64.339 62.300 0.125 0.000 1.101 99 V CB -0.652 31.195 31.823 0.041 0.000 0.693 99 V HN 0.688 nan 8.190 nan 0.000 0.479 100 S N -0.149 115.602 115.700 0.084 0.000 2.537 100 S HA -0.160 4.307 4.470 -0.005 0.000 0.240 100 S C 1.623 176.269 174.600 0.076 0.000 0.981 100 S CA 0.959 59.201 58.200 0.070 0.000 0.948 100 S CB -0.431 62.802 63.200 0.055 0.000 0.759 100 S HN 0.675 nan 8.310 nan 0.000 0.531 101 K N 0.365 120.821 120.400 0.093 0.000 2.426 101 K HA 0.294 4.611 4.320 -0.005 0.000 0.193 101 K C 0.087 176.709 176.600 0.037 0.000 1.028 101 K CA 0.155 56.483 56.287 0.067 0.000 1.047 101 K CB -0.036 32.502 32.500 0.064 0.000 0.821 101 K HN 0.420 nan 8.250 nan 0.000 0.513 102 L N 1.729 122.967 121.223 0.025 0.000 2.344 102 L HA 0.361 4.698 4.340 -0.005 0.000 0.272 102 L C -0.112 176.843 176.870 0.142 0.000 1.035 102 L CA -0.920 53.913 54.840 -0.012 0.000 0.807 102 L CB 1.310 43.270 42.059 -0.164 0.000 1.237 102 L HN -0.018 nan 8.230 nan 0.000 0.442 103 K N 0.095 120.660 120.400 0.275 0.000 2.444 103 K HA 0.557 4.874 4.320 -0.005 0.000 0.252 103 K C -1.115 175.592 176.600 0.179 0.000 0.993 103 K CA -0.989 55.404 56.287 0.177 0.000 0.847 103 K CB 2.168 34.747 32.500 0.132 0.000 1.340 103 K HN 0.327 nan 8.250 nan 0.000 0.446 104 E N -0.295 119.968 120.200 0.106 0.000 2.338 104 E HA 0.295 4.641 4.350 -0.005 0.000 0.272 104 E C 0.547 177.179 176.600 0.053 0.000 1.029 104 E CA 1.340 57.788 56.400 0.080 0.000 0.872 104 E CB 0.625 30.358 29.700 0.055 0.000 1.015 104 E HN 0.829 nan 8.360 nan 0.000 0.417 105 G N 3.407 112.230 108.800 0.038 0.000 2.175 105 G HA2 -0.292 3.664 3.960 -0.005 0.000 0.244 105 G HA3 -0.292 3.664 3.960 -0.005 0.000 0.244 105 G C 0.115 174.990 174.900 -0.042 0.000 0.982 105 G CA 0.236 45.337 45.100 0.003 0.000 0.641 105 G HN 0.541 nan 8.290 nan 0.000 0.527 106 E N -0.071 120.086 120.200 -0.072 0.000 2.195 106 E HA 0.621 4.968 4.350 -0.005 0.000 0.271 106 E C -0.135 176.237 176.600 -0.381 0.000 0.923 106 E CA -0.857 55.374 56.400 -0.282 0.000 0.790 106 E CB 0.941 30.369 29.700 -0.454 0.000 1.155 106 E HN 0.153 nan 8.360 nan 0.000 0.402 107 Q N 2.776 122.356 119.800 -0.366 0.000 2.314 107 Q HA 0.243 4.579 4.340 -0.005 0.000 0.257 107 Q C -1.903 173.896 176.000 -0.334 0.000 0.975 107 Q CA 0.012 55.678 55.803 -0.229 0.000 0.933 107 Q CB 0.430 29.090 28.738 -0.129 0.000 1.195 107 Q HN 0.402 nan 8.270 nan 0.000 0.426 108 Y N 2.651 122.965 120.300 0.023 0.000 2.509 108 Y HA 0.598 5.146 4.550 -0.005 0.000 0.341 108 Y C -0.121 175.806 175.900 0.045 0.000 1.038 108 Y CA -1.054 57.062 58.100 0.027 0.000 1.089 108 Y CB 1.578 40.048 38.460 0.016 0.000 1.241 108 Y HN 0.424 nan 8.280 nan 0.000 0.468 109 M N 3.526 123.262 119.600 0.227 0.000 2.464 109 M HA 0.378 4.854 4.480 -0.005 0.000 0.308 109 M C -1.116 175.287 176.300 0.172 0.000 1.127 109 M CA -0.951 54.447 55.300 0.163 0.000 0.913 109 M CB 1.570 34.258 32.600 0.147 0.000 1.689 109 M HN 0.639 nan 8.290 nan 0.000 0.445 110 F N 1.778 121.706 119.950 -0.037 0.000 2.470 110 F HA 0.969 5.493 4.527 -0.005 0.000 0.329 110 F C -1.021 174.734 175.800 -0.076 0.000 1.072 110 F CA -1.103 56.599 58.000 -0.496 0.000 0.989 110 F CB 1.037 39.553 39.000 -0.807 0.000 1.193 110 F HN 0.501 nan 8.300 nan 0.000 0.481 111 F N 0.007 119.981 119.950 0.040 0.000 2.773 111 F HA 0.545 5.069 4.527 -0.004 0.000 0.314 111 F C -1.476 174.522 175.800 0.330 0.000 1.160 111 F CA -2.032 56.094 58.000 0.211 0.000 0.920 111 F CB 0.387 39.405 39.000 0.030 0.000 1.323 111 F HN 0.842 nan 8.300 nan 0.000 0.457 112 C N 1.620 121.189 119.300 0.448 0.000 2.319 112 C HA 0.624 5.081 4.460 -0.005 0.000 0.335 112 C C 1.363 176.562 174.990 0.348 0.000 1.274 112 C CA 0.596 59.829 59.018 0.358 0.000 1.806 112 C CB 0.337 28.196 27.740 0.198 0.000 2.329 112 C HN 1.021 nan 8.230 nan 0.000 0.524 113 T N 2.301 117.038 114.554 0.305 0.000 3.107 113 T HA 0.144 4.491 4.350 -0.005 0.000 0.249 113 T C 0.254 174.975 174.700 0.036 0.000 1.096 113 T CA -0.193 62.044 62.100 0.228 0.000 1.012 113 T CB -0.351 68.663 68.868 0.243 0.000 0.977 113 T HN 0.635 nan 8.240 nan 0.000 0.527 114 F N 3.946 123.770 119.950 -0.211 0.000 2.578 114 F HA 0.325 4.849 4.527 -0.005 0.000 0.376 114 F C -2.367 173.075 175.800 -0.597 0.000 1.085 114 F CA -2.690 54.895 58.000 -0.692 0.000 1.260 114 F CB 0.350 38.890 39.000 -0.768 0.000 1.095 114 F HN -0.054 nan 8.300 nan 0.000 0.573 115 P HA 0.087 nan 4.420 nan 0.000 0.255 115 P C 0.488 177.756 177.300 -0.054 0.000 1.161 115 P CA 1.881 64.746 63.100 -0.390 0.000 0.768 115 P CB 0.071 31.476 31.700 -0.491 0.000 0.746 116 G N 2.535 111.345 108.800 0.017 0.000 2.284 116 G HA2 -0.341 3.615 3.960 -0.005 0.000 0.247 116 G HA3 -0.341 3.615 3.960 -0.005 0.000 0.247 116 G C 1.181 176.189 174.900 0.179 0.000 1.012 116 G CA 0.199 45.356 45.100 0.096 0.000 0.618 116 G HN 0.637 nan 8.290 nan 0.000 0.521 117 H N 1.158 120.264 119.070 0.059 0.000 2.423 117 H HA -0.057 4.495 4.556 -0.006 0.000 0.297 117 H C 2.940 178.251 175.328 -0.029 0.000 1.075 117 H CA 1.506 57.571 56.048 0.029 0.000 1.342 117 H CB 0.095 29.906 29.762 0.081 0.000 1.395 117 H HN 0.665 nan 8.280 nan 0.000 0.530 118 S N 0.810 116.580 115.700 0.117 0.000 2.500 118 S HA -0.095 4.371 4.470 -0.005 0.000 0.239 118 S C 2.269 176.860 174.600 -0.016 0.000 0.989 118 S CA 0.563 58.793 58.200 0.050 0.000 0.951 118 S CB -0.161 63.048 63.200 0.015 0.000 0.759 118 S HN 0.433 nan 8.310 nan 0.000 0.523 119 A N 1.921 124.730 122.820 -0.018 0.000 1.902 119 A HA 0.133 4.450 4.320 -0.005 0.000 0.217 119 A C 2.246 179.800 177.584 -0.049 0.000 1.181 119 A CA 1.509 53.524 52.037 -0.037 0.000 0.623 119 A CB -0.547 18.436 19.000 -0.028 0.000 0.818 119 A HN 0.590 nan 8.150 nan 0.000 0.443 120 L N -1.998 119.183 121.223 -0.070 0.000 2.537 120 L HA 0.243 4.580 4.340 -0.005 0.000 0.224 120 L C 0.819 177.622 176.870 -0.111 0.000 1.065 120 L CA 0.023 54.812 54.840 -0.085 0.000 0.860 120 L CB -0.078 41.916 42.059 -0.108 0.000 1.086 120 L HN 0.276 nan 8.230 nan 0.000 0.482 121 M N 2.606 122.100 119.600 -0.177 0.000 3.396 121 M HA 0.203 4.679 4.480 -0.005 0.000 0.255 121 M C -0.559 175.740 176.300 -0.002 0.000 1.398 121 M CA 0.301 55.404 55.300 -0.329 0.000 1.554 121 M CB -0.196 31.972 32.600 -0.719 0.000 1.070 121 M HN 0.107 nan 8.290 nan 0.000 0.587 122 K N -0.084 120.349 120.400 0.055 0.000 2.536 122 K HA 0.967 5.283 4.320 -0.005 0.000 0.269 122 K C -0.750 175.640 176.600 -0.351 0.000 0.965 122 K CA -1.105 55.154 56.287 -0.048 0.000 0.860 122 K CB 2.387 34.855 32.500 -0.052 0.000 1.423 122 K HN 0.328 nan 8.250 nan 0.000 0.438 123 G N 0.191 108.485 108.800 -0.843 0.000 2.523 123 G HA2 0.442 4.398 3.960 -0.005 0.000 0.291 123 G HA3 0.442 4.398 3.960 -0.005 0.000 0.291 123 G C -1.311 173.217 174.900 -0.619 0.000 1.450 123 G CA -0.710 43.846 45.100 -0.905 0.000 0.790 123 G HN 0.748 nan 8.290 nan 0.000 0.496 124 T N -1.547 112.941 114.554 -0.110 0.000 2.909 124 T HA 0.699 5.045 4.350 -0.005 0.000 0.286 124 T C -0.312 174.582 174.700 0.322 0.000 1.002 124 T CA -0.560 61.599 62.100 0.098 0.000 1.074 124 T CB 1.845 70.763 68.868 0.084 0.000 0.984 124 T HN 0.847 nan 8.240 nan 0.000 0.495 125 L N 2.723 124.130 121.223 0.306 0.000 2.409 125 L HA 0.676 5.013 4.340 -0.005 0.000 0.272 125 L C -0.624 176.396 176.870 0.251 0.000 0.980 125 L CA -0.318 54.694 54.840 0.286 0.000 0.826 125 L CB 2.009 44.244 42.059 0.294 0.000 1.268 125 L HN 1.118 nan 8.230 nan 0.000 0.407 126 T N 2.079 116.735 114.554 0.169 0.000 2.893 126 T HA 0.520 4.866 4.350 -0.005 0.000 0.293 126 T C -0.774 173.985 174.700 0.098 0.000 1.027 126 T CA -0.730 61.474 62.100 0.173 0.000 0.988 126 T CB 1.861 70.800 68.868 0.117 0.000 1.043 126 T HN 0.419 nan 8.240 nan 0.000 0.461 127 L N 2.035 123.330 121.223 0.119 0.000 2.349 127 L HA 0.624 4.961 4.340 -0.005 0.000 0.275 127 L C -0.050 176.849 176.870 0.048 0.000 1.115 127 L CA 0.481 55.356 54.840 0.059 0.000 0.820 127 L CB 0.217 42.329 42.059 0.088 0.000 1.135 127 L HN 0.755 nan 8.230 nan 0.000 0.445 128 K N 0.000 120.415 120.400 0.025 0.000 2.780 128 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 128 K CA 0.000 56.303 56.287 0.027 0.000 0.838 128 K CB 0.000 32.515 32.500 0.025 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543