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 1jvo_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 2 E N -0.095 120.081 120.200 -0.040 0.000 2.133 2 E HA 0.491 4.836 4.350 -0.009 0.000 0.274 2 E C -0.514 176.062 176.600 -0.041 0.000 0.930 2 E CA 0.110 56.501 56.400 -0.015 0.000 0.770 2 E CB 0.863 30.552 29.700 -0.017 0.000 1.104 2 E HN 1.194 nan 8.360 nan 0.000 0.403 3 c N 2.742 121.366 118.600 0.040 0.000 4.417 3 c HA -0.165 4.400 4.570 -0.009 0.000 0.284 3 c C 0.228 174.002 174.090 -0.528 0.000 1.379 3 c CA 0.923 57.255 56.329 0.005 0.000 1.918 3 c CB -3.215 39.270 42.510 -0.041 0.000 1.280 3 c HN 0.732 nan 8.230 nan 0.000 0.783 4 S N -2.002 113.352 115.700 -0.576 0.000 2.537 4 S HA 0.776 5.240 4.470 -0.009 0.000 0.271 4 S C -1.213 173.092 174.600 -0.491 0.000 1.148 4 S CA -0.030 57.672 58.200 -0.830 0.000 0.868 4 S CB 2.041 64.957 63.200 -0.473 0.000 1.115 4 S HN 1.553 nan 8.310 nan 0.000 0.461 5 V N 1.124 120.749 119.914 -0.481 0.000 2.925 5 V HA 0.686 4.800 4.120 -0.009 0.000 0.311 5 V C -1.911 174.042 176.094 -0.236 0.000 1.104 5 V CA -0.591 61.582 62.300 -0.213 0.000 0.954 5 V CB 2.239 34.039 31.823 -0.038 0.000 1.022 5 V HN 1.066 nan 8.190 nan 0.000 0.427 6 D N 4.749 125.057 120.400 -0.153 0.000 2.303 6 D HA 0.585 5.220 4.640 -0.009 0.000 0.236 6 D C -0.584 175.650 176.300 -0.111 0.000 1.068 6 D CA 0.292 54.212 54.000 -0.134 0.000 0.830 6 D CB 1.782 42.531 40.800 -0.085 0.000 1.109 6 D HN 0.631 nan 8.370 nan 0.000 0.496 7 I N 1.375 121.868 120.570 -0.127 0.000 2.730 7 I HA 0.358 4.522 4.170 -0.009 0.000 0.298 7 I C -1.326 174.816 176.117 0.042 0.000 1.089 7 I CA -0.532 60.722 61.300 -0.076 0.000 1.041 7 I CB 1.466 39.329 38.000 -0.229 0.000 1.235 7 I HN 0.205 nan 8.210 nan 0.000 0.423 8 Q N 4.280 124.160 119.800 0.134 0.000 2.394 8 Q HA 0.643 4.978 4.340 -0.009 0.000 0.273 8 Q C -0.847 175.275 176.000 0.203 0.000 1.089 8 Q CA -1.014 54.881 55.803 0.154 0.000 0.812 8 Q CB 2.446 31.240 28.738 0.092 0.000 1.353 8 Q HN 0.809 nan 8.270 nan 0.000 0.438 9 G N 1.635 110.473 108.800 0.064 0.000 2.644 9 G HA2 0.436 4.390 3.960 -0.009 0.000 0.300 9 G HA3 0.436 4.390 3.960 -0.009 0.000 0.300 9 G C -0.823 173.936 174.900 -0.236 0.000 1.395 9 G CA -0.486 44.463 45.100 -0.252 0.000 0.964 9 G HN 0.610 nan 8.290 nan 0.000 0.511 10 N N 0.732 119.317 118.700 -0.191 0.000 2.604 10 N HA 0.295 5.030 4.740 -0.009 0.000 0.297 10 N C 0.325 175.818 175.510 -0.028 0.000 1.266 10 N CA -0.942 52.050 53.050 -0.098 0.000 0.961 10 N CB 1.043 39.511 38.487 -0.031 0.000 1.166 10 N HN 0.163 nan 8.380 nan 0.000 0.601 11 D N -0.970 119.448 120.400 0.029 0.000 2.264 11 D HA -0.101 4.534 4.640 -0.009 0.000 0.208 11 D C 0.588 176.870 176.300 -0.031 0.000 0.966 11 D CA 1.144 55.162 54.000 0.031 0.000 0.864 11 D CB -0.059 40.771 40.800 0.050 0.000 0.933 11 D HN 0.527 nan 8.370 nan 0.000 0.499 12 Q N -0.103 119.670 119.800 -0.043 0.000 2.387 12 Q HA 0.152 4.486 4.340 -0.009 0.000 0.211 12 Q C 0.564 176.492 176.000 -0.119 0.000 0.952 12 Q CA -0.155 55.609 55.803 -0.064 0.000 0.957 12 Q CB -0.449 28.263 28.738 -0.044 0.000 1.002 12 Q HN 0.172 nan 8.270 nan 0.000 0.502 13 M N -0.111 119.385 119.600 -0.173 0.000 2.297 13 M HA -0.335 4.140 4.480 -0.009 0.000 0.200 13 M C -1.527 174.573 176.300 -0.334 0.000 0.414 13 M CA 0.775 55.885 55.300 -0.317 0.000 0.449 13 M CB -0.720 31.681 32.600 -0.332 0.000 1.436 13 M HN 0.227 nan 8.290 nan 0.000 0.912 14 Q N -0.022 119.576 119.800 -0.336 0.000 2.416 14 Q HA 0.622 4.957 4.340 -0.009 0.000 0.281 14 Q C -1.212 174.636 176.000 -0.253 0.000 1.067 14 Q CA -0.905 54.746 55.803 -0.254 0.000 0.809 14 Q CB 1.647 30.328 28.738 -0.094 0.000 1.418 14 Q HN 0.288 nan 8.270 nan 0.000 0.411 15 F N 1.899 121.821 119.950 -0.047 0.000 2.399 15 F HA 0.190 4.711 4.527 -0.009 0.000 0.328 15 F C 1.324 177.150 175.800 0.042 0.000 1.084 15 F CA -0.927 57.087 58.000 0.023 0.000 1.053 15 F CB 0.814 39.924 39.000 0.182 0.000 1.209 15 F HN 0.550 nan 8.300 nan 0.000 0.502 16 N N 0.444 119.310 118.700 0.277 0.000 2.375 16 N HA 0.026 4.760 4.740 -0.009 0.000 0.220 16 N C -0.332 175.269 175.510 0.151 0.000 1.170 16 N CA 0.293 53.437 53.050 0.157 0.000 0.833 16 N CB 0.362 38.911 38.487 0.104 0.000 1.069 16 N HN 0.592 nan 8.380 nan 0.000 0.479 17 T N -0.114 114.569 114.554 0.215 0.000 2.927 17 T HA 0.223 4.567 4.350 -0.009 0.000 0.350 17 T C -1.542 173.352 174.700 0.322 0.000 1.746 17 T CA -0.637 61.583 62.100 0.199 0.000 1.081 17 T CB 0.178 69.128 68.868 0.136 0.000 1.551 17 T HN 0.322 nan 8.240 nan 0.000 0.489 18 N N 1.357 120.230 118.700 0.289 0.000 2.240 18 N HA 0.563 5.297 4.740 -0.009 0.000 0.240 18 N C -0.498 175.161 175.510 0.248 0.000 1.277 18 N CA -0.004 53.212 53.050 0.276 0.000 0.873 18 N CB 1.405 39.961 38.487 0.115 0.000 1.222 18 N HN 0.769 nan 8.380 nan 0.000 0.507 19 A N 0.567 123.583 122.820 0.327 0.000 2.429 19 A HA 0.689 5.003 4.320 -0.009 0.000 0.289 19 A C -1.369 176.373 177.584 0.264 0.000 1.043 19 A CA -0.570 51.631 52.037 0.273 0.000 0.722 19 A CB 0.888 19.977 19.000 0.148 0.000 1.243 19 A HN 0.204 nan 8.150 nan 0.000 0.415 20 I N 1.524 122.271 120.570 0.296 0.000 2.509 20 I HA 0.496 4.661 4.170 -0.009 0.000 0.293 20 I C -0.330 175.837 176.117 0.082 0.000 1.020 20 I CA -0.469 60.926 61.300 0.158 0.000 1.088 20 I CB 2.696 40.770 38.000 0.123 0.000 1.267 20 I HN 0.550 nan 8.210 nan 0.000 0.430 21 T N 5.091 119.655 114.554 0.016 0.000 2.833 21 T HA 0.352 4.697 4.350 -0.009 0.000 0.297 21 T C -0.353 174.249 174.700 -0.163 0.000 1.015 21 T CA -0.390 61.687 62.100 -0.038 0.000 0.963 21 T CB 1.378 70.252 68.868 0.009 0.000 0.955 21 T HN 0.150 nan 8.240 nan 0.000 0.449 22 V N 4.229 123.964 119.914 -0.299 0.000 2.385 22 V HA 0.203 4.317 4.120 -0.009 0.000 0.269 22 V C 0.559 176.541 176.094 -0.187 0.000 1.043 22 V CA -0.855 61.163 62.300 -0.470 0.000 0.906 22 V CB 1.043 32.475 31.823 -0.651 0.000 0.995 22 V HN 0.796 nan 8.190 nan 0.000 0.467 23 D N 4.332 124.679 120.400 -0.088 0.000 2.425 23 D HA 0.045 4.680 4.640 -0.009 0.000 0.247 23 D C 1.129 177.407 176.300 -0.037 0.000 1.147 23 D CA 0.114 54.096 54.000 -0.030 0.000 0.879 23 D CB 1.123 41.929 40.800 0.010 0.000 1.179 23 D HN 0.494 nan 8.370 nan 0.000 0.456 24 K N 1.240 121.624 120.400 -0.026 0.000 2.280 24 K HA -0.112 4.202 4.320 -0.009 0.000 0.202 24 K C 1.826 178.416 176.600 -0.016 0.000 1.047 24 K CA 1.098 57.372 56.287 -0.021 0.000 0.942 24 K CB 0.015 32.510 32.500 -0.009 0.000 0.739 24 K HN 0.424 nan 8.250 nan 0.000 0.457 25 S N 0.086 115.780 115.700 -0.010 0.000 2.515 25 S HA -0.031 4.433 4.470 -0.009 0.000 0.231 25 S C 0.908 175.500 174.600 -0.012 0.000 0.987 25 S CA -0.121 58.074 58.200 -0.009 0.000 0.936 25 S CB -0.523 62.674 63.200 -0.005 0.000 0.766 25 S HN 0.147 nan 8.310 nan 0.000 0.528 26 c N 2.495 121.089 118.600 -0.011 0.000 2.585 26 c HA 0.441 5.005 4.570 -0.009 0.000 0.406 26 c C 1.603 175.671 174.090 -0.036 0.000 1.312 26 c CA -0.603 55.718 56.329 -0.013 0.000 1.924 26 c CB 0.633 43.159 42.510 0.026 0.000 2.578 26 c HN 0.480 nan 8.230 nan 0.000 0.580 27 K N 0.694 121.067 120.400 -0.044 0.000 2.186 27 K HA -0.008 4.306 4.320 -0.009 0.000 0.202 27 K C 0.746 177.298 176.600 -0.081 0.000 1.052 27 K CA 1.046 57.303 56.287 -0.050 0.000 0.965 27 K CB 0.079 32.555 32.500 -0.040 0.000 0.746 27 K HN 0.893 nan 8.250 nan 0.000 0.457 28 Q N -1.241 118.495 119.800 -0.107 0.000 2.418 28 Q HA 0.402 4.737 4.340 -0.009 0.000 0.282 28 Q C -1.384 174.494 176.000 -0.203 0.000 1.044 28 Q CA -0.939 54.751 55.803 -0.189 0.000 0.813 28 Q CB 1.426 30.072 28.738 -0.152 0.000 1.428 28 Q HN -0.080 nan 8.270 nan 0.000 0.402 29 F N 0.729 120.299 119.950 -0.634 0.000 2.508 29 F HA 0.648 5.170 4.527 -0.008 0.000 0.325 29 F C -1.011 174.515 175.800 -0.456 0.000 1.090 29 F CA -0.268 57.383 58.000 -0.581 0.000 0.945 29 F CB 2.578 41.125 39.000 -0.755 0.000 1.156 29 F HN 0.631 nan 8.300 nan 0.000 0.463 30 T N 4.569 118.571 114.554 -0.920 0.000 2.841 30 T HA 0.612 4.957 4.350 -0.009 0.000 0.283 30 T C -1.266 173.001 174.700 -0.721 0.000 1.000 30 T CA -0.572 61.178 62.100 -0.583 0.000 0.977 30 T CB 1.676 70.288 68.868 -0.426 0.000 0.979 30 T HN 0.332 nan 8.240 nan 0.000 0.446 31 V N 4.433 124.056 119.914 -0.486 0.000 2.444 31 V HA 0.453 4.567 4.120 -0.009 0.000 0.294 31 V C -0.614 175.217 176.094 -0.437 0.000 1.022 31 V CA -1.028 60.911 62.300 -0.600 0.000 0.850 31 V CB 1.710 32.886 31.823 -1.078 0.000 0.992 31 V HN 0.786 nan 8.190 nan 0.000 0.426 32 N N 4.546 123.032 118.700 -0.357 0.000 2.469 32 N HA 0.464 5.198 4.740 -0.009 0.000 0.253 32 N C -0.935 174.470 175.510 -0.175 0.000 0.970 32 N CA -0.423 52.495 53.050 -0.219 0.000 0.940 32 N CB 2.423 40.809 38.487 -0.168 0.000 1.128 32 N HN 0.501 nan 8.380 nan 0.000 0.503 33 L N 2.178 123.341 121.223 -0.100 0.000 2.309 33 L HA 0.553 4.888 4.340 -0.009 0.000 0.282 33 L C -0.039 176.872 176.870 0.068 0.000 1.036 33 L CA -0.189 54.655 54.840 0.007 0.000 0.806 33 L CB 1.120 43.237 42.059 0.096 0.000 1.220 33 L HN 0.599 nan 8.230 nan 0.000 0.429 34 S N 2.642 118.405 115.700 0.106 0.000 2.569 34 S HA 0.514 4.978 4.470 -0.009 0.000 0.280 34 S C -1.035 173.688 174.600 0.205 0.000 1.111 34 S CA -0.715 57.563 58.200 0.130 0.000 0.887 34 S CB 1.474 64.721 63.200 0.079 0.000 1.095 34 S HN 0.750 nan 8.310 nan 0.000 0.476 35 H N 2.800 121.928 119.070 0.098 0.000 2.645 35 H HA 0.426 4.976 4.556 -0.010 0.000 0.257 35 H C -2.386 172.980 175.328 0.063 0.000 1.269 35 H CA -2.186 53.927 56.048 0.109 0.000 1.409 35 H CB 1.557 31.375 29.762 0.093 0.000 1.434 35 H HN 0.497 nan 8.280 nan 0.000 0.505 36 P HA 0.054 nan 4.420 nan 0.000 0.247 36 P C 0.853 178.273 177.300 0.199 0.000 1.225 36 P CA 0.163 63.370 63.100 0.179 0.000 0.768 36 P CB 0.220 31.984 31.700 0.107 0.000 1.020 37 G N 0.611 109.655 108.800 0.408 0.000 2.516 37 G HA2 0.075 4.030 3.960 -0.009 0.000 0.276 37 G HA3 0.075 4.030 3.960 -0.009 0.000 0.276 37 G C 0.560 175.512 174.900 0.087 0.000 1.390 37 G CA -0.348 44.921 45.100 0.280 0.000 1.050 37 G HN 0.117 nan 8.290 nan 0.000 0.519 38 N N -1.995 116.732 118.700 0.045 0.000 2.360 38 N HA 0.175 4.909 4.740 -0.009 0.000 0.211 38 N C 0.368 175.844 175.510 -0.056 0.000 1.147 38 N CA -0.334 52.704 53.050 -0.019 0.000 0.866 38 N CB 0.398 38.886 38.487 0.001 0.000 1.206 38 N HN 0.200 nan 8.380 nan 0.000 0.478 39 L N 3.159 124.360 121.223 -0.036 0.000 2.439 39 L HA 0.262 4.596 4.340 -0.009 0.000 0.269 39 L C -1.998 174.794 176.870 -0.130 0.000 1.179 39 L CA -1.586 53.221 54.840 -0.055 0.000 0.828 39 L CB 0.051 42.096 42.059 -0.024 0.000 1.106 39 L HN -0.046 nan 8.230 nan 0.000 0.467 40 P HA 0.023 nan 4.420 nan 0.000 0.274 40 P C 0.044 177.299 177.300 -0.074 0.000 1.237 40 P CA -0.570 62.475 63.100 -0.090 0.000 0.793 40 P CB 0.884 32.563 31.700 -0.035 0.000 0.977 41 K N 0.919 121.289 120.400 -0.049 0.000 2.189 41 K HA -0.234 4.080 4.320 -0.009 0.000 0.207 41 K C 1.604 178.284 176.600 0.134 0.000 1.046 41 K CA 1.814 58.118 56.287 0.029 0.000 0.928 41 K CB -0.610 31.933 32.500 0.071 0.000 0.720 41 K HN 0.379 nan 8.250 nan 0.000 0.458 42 C N -0.302 119.076 119.300 0.130 0.000 2.359 42 C HA -0.172 4.283 4.460 -0.009 0.000 0.279 42 C C 2.649 177.820 174.990 0.302 0.000 1.191 42 C CA 1.268 60.414 59.018 0.213 0.000 1.764 42 C CB -0.667 27.143 27.740 0.117 0.000 2.026 42 C HN 0.411 nan 8.230 nan 0.000 0.442 43 V N -1.233 118.743 119.914 0.104 0.000 2.500 43 V HA 0.043 4.157 4.120 -0.009 0.000 0.243 43 V C 1.292 177.239 176.094 -0.244 0.000 1.039 43 V CA 1.410 63.741 62.300 0.053 0.000 1.053 43 V CB -0.332 31.509 31.823 0.030 0.000 0.695 43 V HN 0.494 nan 8.190 nan 0.000 0.463 44 M N 0.970 120.382 119.600 -0.314 0.000 3.004 44 M HA 0.506 4.981 4.480 -0.009 0.000 0.365 44 M C 0.397 176.352 176.300 -0.574 0.000 1.317 44 M CA -0.449 54.593 55.300 -0.430 0.000 0.821 44 M CB 0.212 32.702 32.600 -0.184 0.000 1.387 44 M HN 0.176 nan 8.290 nan 0.000 0.501 45 G N 0.411 108.826 108.800 -0.641 0.000 2.442 45 G HA2 0.420 4.375 3.960 -0.009 0.000 0.249 45 G HA3 0.420 4.375 3.960 -0.009 0.000 0.249 45 G C -0.677 174.104 174.900 -0.199 0.000 1.263 45 G CA -0.146 44.805 45.100 -0.249 0.000 0.846 45 G HN 0.553 nan 8.290 nan 0.000 0.555 46 H N 0.418 119.618 119.070 0.218 0.000 2.834 46 H HA 0.545 5.095 4.556 -0.010 0.000 0.369 46 H C -0.018 175.482 175.328 0.287 0.000 1.174 46 H CA -0.813 55.364 56.048 0.216 0.000 1.165 46 H CB 2.449 32.257 29.762 0.077 0.000 1.820 46 H HN 0.710 nan 8.280 nan 0.000 0.558 47 N N -0.592 118.394 118.700 0.477 0.000 2.934 47 N HA 0.145 4.879 4.740 -0.009 0.000 0.253 47 N C -1.953 173.869 175.510 0.520 0.000 1.466 47 N CA -0.934 52.374 53.050 0.430 0.000 0.858 47 N CB 1.589 40.283 38.487 0.345 0.000 1.459 47 N HN 0.668 nan 8.380 nan 0.000 0.532 48 W N 1.285 122.722 121.300 0.229 0.000 2.499 48 W HA 0.703 5.360 4.660 -0.005 0.000 0.320 48 W C -1.818 174.700 176.519 -0.001 0.000 1.010 48 W CA -0.493 56.932 57.345 0.134 0.000 1.267 48 W CB 1.123 30.593 29.460 0.016 0.000 1.316 48 W HN 0.395 nan 8.180 nan 0.000 0.431 49 V N 7.628 127.216 119.914 -0.542 0.000 2.495 49 V HA 0.474 4.588 4.120 -0.009 0.000 0.298 49 V C -0.824 174.555 176.094 -1.191 0.000 1.031 49 V CA -1.004 60.890 62.300 -0.676 0.000 0.871 49 V CB 1.375 32.834 31.823 -0.606 0.000 0.988 49 V HN 0.404 nan 8.190 nan 0.000 0.432 50 L N 5.089 125.828 121.223 -0.808 0.000 2.329 50 L HA 0.962 5.296 4.340 -0.009 0.000 0.279 50 L C -0.010 176.723 176.870 -0.229 0.000 1.014 50 L CA 0.610 55.062 54.840 -0.645 0.000 0.814 50 L CB 1.812 43.479 42.059 -0.654 0.000 1.257 50 L HN 0.976 nan 8.230 nan 0.000 0.424 51 S N 0.869 116.574 115.700 0.008 0.000 2.655 51 S HA 0.580 5.045 4.470 -0.009 0.000 0.266 51 S C -0.576 174.181 174.600 0.260 0.000 1.149 51 S CA -0.269 58.034 58.200 0.171 0.000 0.818 51 S CB 0.597 63.921 63.200 0.207 0.000 1.130 51 S HN 0.922 nan 8.310 nan 0.000 0.476 52 T N -0.758 113.896 114.554 0.167 0.000 2.899 52 T HA 0.631 4.975 4.350 -0.009 0.000 0.295 52 T C 1.686 176.379 174.700 -0.012 0.000 1.033 52 T CA -0.190 61.901 62.100 -0.016 0.000 1.084 52 T CB 0.738 69.558 68.868 -0.080 0.000 0.979 52 T HN 1.484 nan 8.240 nan 0.000 0.532 53 A N 2.317 125.087 122.820 -0.084 0.000 1.917 53 A HA 0.037 4.351 4.320 -0.009 0.000 0.219 53 A C 2.648 180.188 177.584 -0.073 0.000 1.182 53 A CA 2.019 54.015 52.037 -0.069 0.000 0.633 53 A CB -1.532 17.412 19.000 -0.092 0.000 0.819 53 A HN 1.307 nan 8.150 nan 0.000 0.448 54 A N -0.611 122.165 122.820 -0.074 0.000 1.972 54 A HA -0.157 4.158 4.320 -0.009 0.000 0.219 54 A C 1.618 179.175 177.584 -0.046 0.000 1.169 54 A CA 1.793 53.794 52.037 -0.060 0.000 0.635 54 A CB -0.361 18.606 19.000 -0.055 0.000 0.810 54 A HN 0.491 nan 8.150 nan 0.000 0.446 55 D N -1.356 119.031 120.400 -0.022 0.000 2.354 55 D HA 0.036 4.671 4.640 -0.009 0.000 0.209 55 D C 1.687 177.973 176.300 -0.024 0.000 1.015 55 D CA 0.384 54.382 54.000 -0.003 0.000 0.867 55 D CB -0.107 40.718 40.800 0.041 0.000 0.933 55 D HN 0.540 nan 8.370 nan 0.000 0.520 56 M N 0.679 120.231 119.600 -0.081 0.000 2.226 56 M HA -0.366 4.108 4.480 -0.009 0.000 0.257 56 M C 2.189 178.291 176.300 -0.329 0.000 1.070 56 M CA 1.861 56.973 55.300 -0.313 0.000 1.087 56 M CB 0.035 32.341 32.600 -0.489 0.000 1.278 56 M HN -0.179 nan 8.290 nan 0.000 0.426 57 Q N 0.026 119.684 119.800 -0.237 0.000 2.096 57 Q HA -0.148 4.186 4.340 -0.009 0.000 0.208 57 Q C 1.858 177.789 176.000 -0.115 0.000 0.993 57 Q CA 2.622 58.319 55.803 -0.176 0.000 0.862 57 Q CB -1.154 27.510 28.738 -0.123 0.000 0.915 57 Q HN 0.743 nan 8.270 nan 0.000 0.416 58 G N -0.798 107.957 108.800 -0.076 0.000 2.459 58 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.217 58 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.217 58 G C 1.485 176.377 174.900 -0.015 0.000 1.183 58 G CA 1.237 46.316 45.100 -0.036 0.000 0.776 58 G HN 0.327 nan 8.290 nan 0.000 0.552 59 V N 0.408 120.327 119.914 0.009 0.000 2.295 59 V HA -0.184 3.931 4.120 -0.009 0.000 0.246 59 V C 3.054 179.185 176.094 0.062 0.000 1.049 59 V CA 1.582 63.928 62.300 0.075 0.000 1.024 59 V CB -0.553 31.402 31.823 0.219 0.000 0.648 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.106 119.796 119.914 -0.020 0.000 2.287 60 V HA -0.306 3.809 4.120 -0.009 0.000 0.248 60 V C 2.585 178.663 176.094 -0.027 0.000 1.053 60 V CA 2.752 65.033 62.300 -0.033 0.000 1.027 60 V CB -1.040 30.683 31.823 -0.166 0.000 0.646 60 V HN 0.621 nan 8.190 nan 0.000 0.447 61 T N -0.541 113.987 114.554 -0.043 0.000 2.708 61 T HA -0.189 4.155 4.350 -0.009 0.000 0.266 61 T C 1.670 176.363 174.700 -0.010 0.000 1.037 61 T CA 1.707 63.787 62.100 -0.033 0.000 1.146 61 T CB -0.363 68.483 68.868 -0.038 0.000 0.865 61 T HN 0.480 nan 8.240 nan 0.000 0.435 62 D N 0.654 121.055 120.400 0.002 0.000 2.183 62 D HA 0.014 4.649 4.640 -0.009 0.000 0.203 62 D C 2.353 178.670 176.300 0.028 0.000 0.969 62 D CA 0.938 54.945 54.000 0.011 0.000 0.842 62 D CB -0.617 40.190 40.800 0.011 0.000 0.957 62 D HN 0.470 nan 8.370 nan 0.000 0.484 63 G N 1.115 109.944 108.800 0.049 0.000 2.418 63 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.217 63 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.217 63 G C 1.584 176.572 174.900 0.146 0.000 1.158 63 G CA 0.660 45.813 45.100 0.089 0.000 0.771 63 G HN 0.210 nan 8.290 nan 0.000 0.545 64 M N 0.879 120.528 119.600 0.082 0.000 2.149 64 M HA -0.046 4.428 4.480 -0.009 0.000 0.261 64 M C 2.671 179.031 176.300 0.100 0.000 1.064 64 M CA 1.870 57.205 55.300 0.058 0.000 1.102 64 M CB -0.081 32.485 32.600 -0.056 0.000 1.369 64 M HN 0.284 nan 8.290 nan 0.000 0.408 65 A N -0.914 121.934 122.820 0.047 0.000 1.968 65 A HA -0.074 4.240 4.320 -0.009 0.000 0.217 65 A C 2.042 179.634 177.584 0.013 0.000 1.169 65 A CA 1.739 53.790 52.037 0.024 0.000 0.638 65 A CB -0.673 18.331 19.000 0.006 0.000 0.812 65 A HN 0.592 nan 8.150 nan 0.000 0.446 66 S N -0.849 114.858 115.700 0.012 0.000 2.447 66 S HA 0.320 4.784 4.470 -0.009 0.000 0.233 66 S C 1.188 175.724 174.600 -0.107 0.000 1.006 66 S CA 0.779 58.956 58.200 -0.037 0.000 0.957 66 S CB -0.643 62.533 63.200 -0.039 0.000 0.773 66 S HN 1.747 nan 8.310 nan 0.000 0.507 67 G N 0.785 109.506 108.800 -0.131 0.000 2.733 67 G HA2 -0.159 3.795 3.960 -0.009 0.000 0.686 67 G HA3 -0.159 3.795 3.960 -0.009 0.000 0.686 67 G C 0.117 174.510 174.900 -0.845 0.000 1.373 67 G CA -0.241 44.665 45.100 -0.323 0.000 0.838 67 G HN 0.359 nan 8.290 nan 0.000 0.588 68 L N 0.188 120.801 121.223 -1.016 0.000 2.129 68 L HA -0.051 4.284 4.340 -0.009 0.000 0.212 68 L C 2.282 178.885 176.870 -0.445 0.000 1.087 68 L CA 3.168 57.448 54.840 -0.933 0.000 0.757 68 L CB -0.389 41.469 42.059 -0.336 0.000 0.896 68 L HN 0.645 nan 8.230 nan 0.000 0.434 69 D N -0.187 120.039 120.400 -0.290 0.000 2.178 69 D HA -0.131 4.503 4.640 -0.009 0.000 0.201 69 D C 1.453 177.663 176.300 -0.149 0.000 0.980 69 D CA 1.087 54.990 54.000 -0.161 0.000 0.842 69 D CB -0.120 40.614 40.800 -0.111 0.000 0.948 69 D HN 0.342 nan 8.370 nan 0.000 0.472 70 K N 0.965 121.244 120.400 -0.200 0.000 2.520 70 K HA 0.039 4.353 4.320 -0.009 0.000 0.205 70 K C -0.387 176.126 176.600 -0.145 0.000 1.035 70 K CA -0.152 56.050 56.287 -0.141 0.000 1.188 70 K CB 0.377 32.804 32.500 -0.122 0.000 0.894 70 K HN -0.082 nan 8.250 nan 0.000 0.497 71 D N 0.112 120.406 120.400 -0.177 0.000 2.911 71 D HA -0.218 4.417 4.640 -0.009 0.000 0.227 71 D C -0.792 175.499 176.300 -0.016 0.000 1.164 71 D CA 0.592 54.549 54.000 -0.072 0.000 0.782 71 D CB -1.765 39.044 40.800 0.015 0.000 1.094 71 D HN 0.290 nan 8.370 nan 0.000 0.425 72 Y N -2.445 117.830 120.300 -0.041 0.000 3.305 72 Y HA -0.263 4.281 4.550 -0.010 0.000 0.212 72 Y C 0.297 176.170 175.900 -0.044 0.000 1.248 72 Y CA 0.608 58.669 58.100 -0.066 0.000 1.359 72 Y CB -1.390 37.013 38.460 -0.095 0.000 1.407 72 Y HN 0.359 nan 8.280 nan 0.000 0.572 73 L N 0.305 121.531 121.223 0.006 0.000 2.438 73 L HA 0.309 4.644 4.340 -0.009 0.000 0.270 73 L C 0.171 177.016 176.870 -0.042 0.000 0.972 73 L CA -1.089 53.730 54.840 -0.034 0.000 0.831 73 L CB 2.088 44.053 42.059 -0.156 0.000 1.273 73 L HN 0.060 nan 8.230 nan 0.000 0.405 74 K N 4.474 124.864 120.400 -0.017 0.000 2.451 74 K HA 0.191 4.505 4.320 -0.009 0.000 0.280 74 K C -2.297 174.291 176.600 -0.020 0.000 1.020 74 K CA -1.074 55.206 56.287 -0.013 0.000 1.008 74 K CB 0.755 33.257 32.500 0.002 0.000 0.917 74 K HN 0.172 nan 8.250 nan 0.000 0.478 75 P HA -0.036 nan 4.420 nan 0.000 0.264 75 P C -1.174 176.133 177.300 0.011 0.000 1.193 75 P CA 0.395 63.493 63.100 -0.004 0.000 0.763 75 P CB 0.386 32.084 31.700 -0.003 0.000 0.810 76 D N -0.048 120.368 120.400 0.027 0.000 2.751 76 D HA -0.191 4.443 4.640 -0.009 0.000 0.233 76 D C -0.086 176.235 176.300 0.035 0.000 1.149 76 D CA 0.982 55.006 54.000 0.040 0.000 0.682 76 D CB -0.957 39.864 40.800 0.034 0.000 1.068 76 D HN 0.481 nan 8.370 nan 0.000 0.429 77 D N 0.660 121.078 120.400 0.030 0.000 2.346 77 D HA 0.043 4.677 4.640 -0.009 0.000 0.260 77 D C 1.409 177.736 176.300 0.046 0.000 1.252 77 D CA 0.508 54.527 54.000 0.031 0.000 0.895 77 D CB 0.808 41.623 40.800 0.025 0.000 1.097 77 D HN 0.170 nan 8.370 nan 0.000 0.489 78 S N 4.226 119.952 115.700 0.043 0.000 2.440 78 S HA -0.197 4.267 4.470 -0.009 0.000 0.238 78 S C 1.583 176.216 174.600 0.055 0.000 1.010 78 S CA 0.647 58.876 58.200 0.048 0.000 0.972 78 S CB -0.072 63.152 63.200 0.040 0.000 0.774 78 S HN 0.553 nan 8.310 nan 0.000 0.501 79 R N 0.591 121.124 120.500 0.055 0.000 2.280 79 R HA 0.181 4.515 4.340 -0.009 0.000 0.207 79 R C -0.166 176.180 176.300 0.077 0.000 1.043 79 R CA 0.349 56.488 56.100 0.065 0.000 1.006 79 R CB -0.239 30.099 30.300 0.062 0.000 0.885 79 R HN 0.294 nan 8.270 nan 0.000 0.467 80 V N 2.140 122.096 119.914 0.070 0.000 2.389 80 V HA 0.054 4.168 4.120 -0.009 0.000 0.264 80 V C 1.441 177.567 176.094 0.052 0.000 1.049 80 V CA 0.081 62.419 62.300 0.063 0.000 0.932 80 V CB 1.039 32.907 31.823 0.077 0.000 1.011 80 V HN 0.213 nan 8.190 nan 0.000 0.475 81 I N 3.561 124.134 120.570 0.004 0.000 2.546 81 I HA 0.151 4.316 4.170 -0.009 0.000 0.255 81 I C 1.071 177.137 176.117 -0.086 0.000 1.163 81 I CA 1.175 62.453 61.300 -0.035 0.000 1.457 81 I CB 0.071 38.014 38.000 -0.096 0.000 1.092 81 I HN 0.743 nan 8.210 nan 0.000 0.434 82 A N -0.015 122.745 122.820 -0.100 0.000 2.583 82 A HA 0.638 4.953 4.320 -0.009 0.000 0.292 82 A C -1.391 176.240 177.584 0.079 0.000 1.045 82 A CA -0.555 51.441 52.037 -0.068 0.000 0.672 82 A CB 0.845 19.680 19.000 -0.274 0.000 1.283 82 A HN 0.456 nan 8.150 nan 0.000 0.419 83 H N -1.670 117.456 119.070 0.095 0.000 3.024 83 H HA 0.761 5.312 4.556 -0.009 0.000 0.324 83 H C -0.249 175.190 175.328 0.184 0.000 1.347 83 H CA -0.112 56.028 56.048 0.153 0.000 1.182 83 H CB 0.621 30.420 29.762 0.061 0.000 1.889 83 H HN 1.143 nan 8.280 nan 0.000 0.528 84 T N -0.932 113.839 114.554 0.362 0.000 2.880 84 T HA 0.518 4.863 4.350 -0.009 0.000 0.279 84 T C 0.033 174.961 174.700 0.379 0.000 0.990 84 T CA -1.075 61.177 62.100 0.254 0.000 0.938 84 T CB 1.013 70.032 68.868 0.252 0.000 1.206 84 T HN 0.733 nan 8.240 nan 0.000 0.573 85 K N -0.432 120.121 120.400 0.256 0.000 2.209 85 K HA 0.584 4.898 4.320 -0.009 0.000 0.238 85 K C -0.712 176.030 176.600 0.237 0.000 1.028 85 K CA -1.040 55.393 56.287 0.243 0.000 0.935 85 K CB 0.308 32.906 32.500 0.163 0.000 1.162 85 K HN 0.344 nan 8.250 nan 0.000 0.485 86 L N 2.490 123.838 121.223 0.208 0.000 2.278 86 L HA 0.297 4.631 4.340 -0.009 0.000 0.287 86 L C -0.466 176.525 176.870 0.201 0.000 1.072 86 L CA -0.030 54.955 54.840 0.241 0.000 0.819 86 L CB 0.015 42.224 42.059 0.250 0.000 1.176 86 L HN 0.530 nan 8.230 nan 0.000 0.435 87 I N 1.737 122.441 120.570 0.222 0.000 2.648 87 I HA 0.912 5.076 4.170 -0.009 0.000 0.304 87 I C 0.352 176.558 176.117 0.148 0.000 1.009 87 I CA -0.649 60.754 61.300 0.170 0.000 1.114 87 I CB 1.792 39.903 38.000 0.184 0.000 1.293 87 I HN 0.588 nan 8.210 nan 0.000 0.449 88 G N 1.784 110.591 108.800 0.011 0.000 2.795 88 G HA2 0.367 4.321 3.960 -0.009 0.000 0.267 88 G HA3 0.367 4.321 3.960 -0.009 0.000 0.267 88 G C -0.641 173.912 174.900 -0.578 0.000 1.362 88 G CA -0.730 44.251 45.100 -0.198 0.000 1.048 88 G HN 0.778 nan 8.290 nan 0.000 0.547 89 S N -1.050 114.163 115.700 -0.811 0.000 2.563 89 S HA 0.366 4.830 4.470 -0.009 0.000 0.294 89 S C 1.715 176.147 174.600 -0.280 0.000 1.279 89 S CA 1.348 59.116 58.200 -0.719 0.000 1.069 89 S CB -0.159 62.816 63.200 -0.374 0.000 0.828 89 S HN 2.346 nan 8.310 nan 0.000 0.497 90 G N 3.525 112.242 108.800 -0.138 0.000 2.302 90 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.263 90 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.263 90 G C 0.150 175.044 174.900 -0.010 0.000 0.995 90 G CA 0.716 45.793 45.100 -0.038 0.000 0.622 90 G HN 0.753 nan 8.290 nan 0.000 0.538 91 E N -0.095 120.095 120.200 -0.017 0.000 2.620 91 E HA 0.607 4.951 4.350 -0.009 0.000 0.255 91 E C 0.224 176.862 176.600 0.064 0.000 1.346 91 E CA 0.146 56.559 56.400 0.022 0.000 1.013 91 E CB 0.639 30.352 29.700 0.022 0.000 1.131 91 E HN 0.325 nan 8.360 nan 0.000 0.608 92 K N 0.249 120.686 120.400 0.061 0.000 2.597 92 K HA 0.343 4.657 4.320 -0.009 0.000 0.282 92 K C -2.269 174.363 176.600 0.053 0.000 0.975 92 K CA -0.404 55.920 56.287 0.062 0.000 0.867 92 K CB 2.039 34.560 32.500 0.036 0.000 1.465 92 K HN 0.422 nan 8.250 nan 0.000 0.417 93 D N 0.116 120.544 120.400 0.046 0.000 2.683 93 D HA 0.587 5.222 4.640 -0.009 0.000 0.246 93 D C -1.665 174.633 176.300 -0.004 0.000 1.238 93 D CA -0.232 53.788 54.000 0.033 0.000 0.759 93 D CB 2.100 42.942 40.800 0.070 0.000 1.349 93 D HN 0.467 nan 8.370 nan 0.000 0.426 94 S N -0.103 115.582 115.700 -0.025 0.000 2.627 94 S HA 0.820 5.285 4.470 -0.009 0.000 0.283 94 S C -1.717 172.845 174.600 -0.063 0.000 1.127 94 S CA -0.720 57.435 58.200 -0.074 0.000 0.863 94 S CB 2.001 65.144 63.200 -0.095 0.000 1.121 94 S HN 0.548 nan 8.310 nan 0.000 0.479 95 V N 1.778 121.638 119.914 -0.091 0.000 2.817 95 V HA 0.672 4.786 4.120 -0.009 0.000 0.303 95 V C -1.356 174.743 176.094 0.007 0.000 1.151 95 V CA -0.057 62.222 62.300 -0.035 0.000 0.929 95 V CB 2.048 33.869 31.823 -0.003 0.000 1.030 95 V HN 0.917 nan 8.190 nan 0.000 0.427 96 T N 7.790 122.366 114.554 0.036 0.000 2.829 96 T HA 0.812 5.157 4.350 -0.009 0.000 0.280 96 T C -0.851 173.956 174.700 0.179 0.000 0.999 96 T CA -0.139 61.981 62.100 0.033 0.000 0.983 96 T CB 1.099 69.925 68.868 -0.071 0.000 0.968 96 T HN 0.779 nan 8.240 nan 0.000 0.446 97 F N -0.606 119.349 119.950 0.008 0.000 2.629 97 F HA 0.758 5.280 4.527 -0.008 0.000 0.316 97 F C -0.910 174.913 175.800 0.038 0.000 1.081 97 F CA -1.833 56.184 58.000 0.030 0.000 0.954 97 F CB 0.469 39.505 39.000 0.060 0.000 1.337 97 F HN 0.235 nan 8.300 nan 0.000 0.474 98 D N 1.294 121.742 120.400 0.081 0.000 2.325 98 D HA 0.315 4.949 4.640 -0.009 0.000 0.251 98 D C 1.136 177.426 176.300 -0.015 0.000 1.196 98 D CA -0.082 53.908 54.000 -0.017 0.000 0.866 98 D CB 1.727 42.548 40.800 0.036 0.000 1.101 98 D HN 0.483 nan 8.370 nan 0.000 0.476 99 V N 2.490 122.321 119.914 -0.137 0.000 2.660 99 V HA -0.290 3.825 4.120 -0.009 0.000 0.257 99 V C 2.262 178.351 176.094 -0.007 0.000 1.088 99 V CA 2.094 64.334 62.300 -0.099 0.000 1.106 99 V CB -0.789 30.965 31.823 -0.113 0.000 0.686 99 V HN 0.667 nan 8.190 nan 0.000 0.481 100 S N 0.224 115.928 115.700 0.008 0.000 2.399 100 S HA -0.236 4.229 4.470 -0.009 0.000 0.231 100 S C 1.823 176.454 174.600 0.051 0.000 1.022 100 S CA 1.267 59.483 58.200 0.026 0.000 0.983 100 S CB -0.475 62.740 63.200 0.025 0.000 0.803 100 S HN 0.657 nan 8.310 nan 0.000 0.480 101 K N 0.687 121.136 120.400 0.081 0.000 2.360 101 K HA 0.112 4.427 4.320 -0.009 0.000 0.201 101 K C 0.146 176.781 176.600 0.058 0.000 1.046 101 K CA 0.464 56.806 56.287 0.090 0.000 0.945 101 K CB -0.402 32.178 32.500 0.132 0.000 0.750 101 K HN 0.441 nan 8.250 nan 0.000 0.464 102 L N 2.299 123.531 121.223 0.015 0.000 2.292 102 L HA 0.176 4.510 4.340 -0.009 0.000 0.284 102 L C -0.078 176.833 176.870 0.067 0.000 1.065 102 L CA -0.623 54.167 54.840 -0.083 0.000 0.806 102 L CB 1.070 43.012 42.059 -0.196 0.000 1.175 102 L HN 0.018 nan 8.230 nan 0.000 0.431 103 K N 2.598 123.123 120.400 0.208 0.000 2.339 103 K HA 0.377 4.692 4.320 -0.009 0.000 0.264 103 K C -0.439 176.279 176.600 0.198 0.000 0.986 103 K CA -0.765 55.625 56.287 0.171 0.000 0.866 103 K CB 2.050 34.640 32.500 0.150 0.000 1.103 103 K HN 0.456 nan 8.250 nan 0.000 0.441 104 E N 1.806 122.080 120.200 0.124 0.000 2.534 104 E HA -0.071 4.273 4.350 -0.009 0.000 0.264 104 E C 0.782 177.437 176.600 0.091 0.000 0.981 104 E CA 1.978 58.440 56.400 0.104 0.000 0.948 104 E CB 0.128 29.864 29.700 0.061 0.000 0.934 104 E HN 0.899 nan 8.360 nan 0.000 0.459 105 G N 3.240 112.087 108.800 0.078 0.000 2.317 105 G HA2 -0.338 3.616 3.960 -0.009 0.000 0.227 105 G HA3 -0.338 3.616 3.960 -0.009 0.000 0.227 105 G C 0.344 175.250 174.900 0.010 0.000 1.042 105 G CA 0.322 45.447 45.100 0.040 0.000 0.623 105 G HN 0.659 nan 8.290 nan 0.000 0.509 106 E N 0.836 121.037 120.200 0.001 0.000 2.342 106 E HA 0.584 4.929 4.350 -0.009 0.000 0.257 106 E C 0.221 176.666 176.600 -0.259 0.000 1.150 106 E CA -0.386 55.921 56.400 -0.156 0.000 0.926 106 E CB 0.360 29.904 29.700 -0.261 0.000 1.074 106 E HN 0.452 nan 8.360 nan 0.000 0.449 107 Q N 1.412 120.992 119.800 -0.367 0.000 2.278 107 Q HA 0.292 4.627 4.340 -0.009 0.000 0.257 107 Q C -1.482 174.222 176.000 -0.493 0.000 0.928 107 Q CA -0.361 55.271 55.803 -0.285 0.000 0.932 107 Q CB 1.194 29.835 28.738 -0.161 0.000 1.221 107 Q HN 0.404 nan 8.270 nan 0.000 0.434 108 Y N 1.495 121.811 120.300 0.027 0.000 2.409 108 Y HA 0.484 5.029 4.550 -0.009 0.000 0.343 108 Y C -0.118 175.804 175.900 0.037 0.000 0.973 108 Y CA -0.789 57.332 58.100 0.036 0.000 1.064 108 Y CB 1.534 40.024 38.460 0.050 0.000 1.207 108 Y HN 0.406 nan 8.280 nan 0.000 0.452 109 M N 4.836 124.549 119.600 0.188 0.000 2.393 109 M HA 0.435 4.909 4.480 -0.009 0.000 0.316 109 M C -1.199 175.178 176.300 0.129 0.000 1.087 109 M CA -0.722 54.646 55.300 0.114 0.000 0.937 109 M CB 1.916 34.586 32.600 0.118 0.000 1.668 109 M HN 0.646 nan 8.290 nan 0.000 0.438 110 F N 1.750 121.659 119.950 -0.068 0.000 2.538 110 F HA 0.972 5.495 4.527 -0.007 0.000 0.325 110 F C -1.118 174.536 175.800 -0.242 0.000 1.066 110 F CA -1.248 56.394 58.000 -0.597 0.000 0.946 110 F CB 1.203 39.659 39.000 -0.906 0.000 1.199 110 F HN 0.559 nan 8.300 nan 0.000 0.473 111 F N -0.033 119.903 119.950 -0.023 0.000 2.900 111 F HA 0.522 5.043 4.527 -0.008 0.000 0.321 111 F C -1.579 174.396 175.800 0.292 0.000 1.160 111 F CA -1.968 56.161 58.000 0.215 0.000 0.890 111 F CB 0.290 39.317 39.000 0.044 0.000 1.334 111 F HN 0.865 nan 8.300 nan 0.000 0.459 112 C N 1.544 121.170 119.300 0.543 0.000 2.341 112 C HA 0.651 5.106 4.460 -0.009 0.000 0.338 112 C C 1.393 176.630 174.990 0.412 0.000 1.257 112 C CA 0.637 59.899 59.018 0.407 0.000 1.883 112 C CB 0.583 28.496 27.740 0.288 0.000 2.334 112 C HN 1.067 nan 8.230 nan 0.000 0.524 113 T N 2.162 116.916 114.554 0.334 0.000 3.122 113 T HA 0.166 4.510 4.350 -0.009 0.000 0.250 113 T C 0.190 174.916 174.700 0.044 0.000 1.067 113 T CA -0.197 62.050 62.100 0.244 0.000 0.966 113 T CB -0.397 68.618 68.868 0.244 0.000 1.002 113 T HN 0.638 nan 8.240 nan 0.000 0.542 114 F N 3.828 123.689 119.950 -0.149 0.000 2.578 114 F HA 0.336 4.858 4.527 -0.009 0.000 0.376 114 F C -2.267 173.114 175.800 -0.699 0.000 1.085 114 F CA -2.598 55.047 58.000 -0.591 0.000 1.260 114 F CB 0.408 38.994 39.000 -0.690 0.000 1.095 114 F HN -0.033 nan 8.300 nan 0.000 0.573 115 P HA 0.040 nan 4.420 nan 0.000 0.255 115 P C 0.530 177.743 177.300 -0.146 0.000 1.151 115 P CA 1.938 64.698 63.100 -0.567 0.000 0.767 115 P CB -0.086 31.187 31.700 -0.712 0.000 0.736 116 G N 2.783 111.561 108.800 -0.037 0.000 2.336 116 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.233 116 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.233 116 G C 1.130 176.162 174.900 0.221 0.000 1.053 116 G CA 0.312 45.472 45.100 0.101 0.000 0.625 116 G HN 0.660 nan 8.290 nan 0.000 0.511 117 H N 1.415 120.542 119.070 0.095 0.000 2.489 117 H HA -0.036 4.515 4.556 -0.009 0.000 0.293 117 H C 2.911 178.253 175.328 0.023 0.000 1.066 117 H CA 1.399 57.481 56.048 0.057 0.000 1.305 117 H CB 0.089 29.908 29.762 0.095 0.000 1.386 117 H HN 0.663 nan 8.280 nan 0.000 0.551 118 S N 0.904 116.697 115.700 0.155 0.000 2.442 118 S HA -0.115 4.350 4.470 -0.009 0.000 0.236 118 S C 2.403 177.017 174.600 0.024 0.000 1.007 118 S CA 0.548 58.797 58.200 0.081 0.000 0.965 118 S CB -0.213 62.973 63.200 -0.024 0.000 0.773 118 S HN 0.466 nan 8.310 nan 0.000 0.504 119 A N 1.603 124.438 122.820 0.024 0.000 1.948 119 A HA 0.036 4.351 4.320 -0.009 0.000 0.220 119 A C 2.240 179.822 177.584 -0.005 0.000 1.177 119 A CA 1.736 53.773 52.037 -0.001 0.000 0.636 119 A CB -0.542 18.463 19.000 0.008 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.449 120 L N -2.443 118.779 121.223 -0.001 0.000 2.624 120 L HA 0.261 4.595 4.340 -0.009 0.000 0.222 120 L C 0.563 177.434 176.870 0.002 0.000 1.046 120 L CA -0.085 54.746 54.840 -0.015 0.000 0.872 120 L CB 0.074 42.105 42.059 -0.046 0.000 1.190 120 L HN 0.254 nan 8.230 nan 0.000 0.487 121 M N 3.370 122.961 119.600 -0.015 0.000 2.725 121 M HA 0.186 4.660 4.480 -0.009 0.000 0.322 121 M C -0.625 175.850 176.300 0.292 0.000 1.393 121 M CA 0.368 55.670 55.300 0.002 0.000 1.452 121 M CB -0.173 32.193 32.600 -0.391 0.000 1.242 121 M HN -0.014 nan 8.290 nan 0.000 0.487 122 K N 1.542 122.099 120.400 0.263 0.000 2.587 122 K HA 0.840 5.155 4.320 -0.009 0.000 0.276 122 K C -1.472 174.949 176.600 -0.300 0.000 0.956 122 K CA -0.568 55.753 56.287 0.058 0.000 0.857 122 K CB 1.556 34.078 32.500 0.037 0.000 1.431 122 K HN 0.519 nan 8.250 nan 0.000 0.420 123 G N 0.007 108.224 108.800 -0.972 0.000 2.663 123 G HA2 0.597 4.552 3.960 -0.009 0.000 0.299 123 G HA3 0.597 4.552 3.960 -0.009 0.000 0.299 123 G C -1.455 172.948 174.900 -0.829 0.000 1.372 123 G CA -0.336 44.151 45.100 -1.022 0.000 0.781 123 G HN 0.928 nan 8.290 nan 0.000 0.491 124 T N -1.779 112.608 114.554 -0.278 0.000 2.855 124 T HA 0.704 5.049 4.350 -0.009 0.000 0.281 124 T C -0.640 174.210 174.700 0.250 0.000 1.007 124 T CA -0.624 61.474 62.100 -0.003 0.000 1.009 124 T CB 1.808 70.692 68.868 0.026 0.000 0.983 124 T HN 0.795 nan 8.240 nan 0.000 0.455 125 L N 2.248 123.651 121.223 0.300 0.000 2.333 125 L HA 0.746 5.080 4.340 -0.009 0.000 0.280 125 L C -0.434 176.571 176.870 0.226 0.000 1.004 125 L CA -0.202 54.822 54.840 0.306 0.000 0.820 125 L CB 2.010 44.270 42.059 0.334 0.000 1.247 125 L HN 0.933 nan 8.230 nan 0.000 0.416 126 T N 5.270 119.907 114.554 0.138 0.000 2.876 126 T HA 0.386 4.730 4.350 -0.009 0.000 0.289 126 T C -1.319 173.408 174.700 0.045 0.000 1.014 126 T CA -0.572 61.600 62.100 0.119 0.000 0.986 126 T CB 1.233 70.156 68.868 0.092 0.000 1.021 126 T HN 0.494 nan 8.240 nan 0.000 0.458 127 L N 6.211 127.473 121.223 0.065 0.000 2.270 127 L HA 0.551 4.885 4.340 -0.009 0.000 0.286 127 L C 0.022 176.903 176.870 0.019 0.000 1.059 127 L CA -0.238 54.611 54.840 0.014 0.000 0.839 127 L CB -0.017 42.066 42.059 0.040 0.000 1.221 127 L HN 0.837 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.398 120.400 -0.003 0.000 2.780 128 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 128 K CA 0.000 56.291 56.287 0.006 0.000 0.838 128 K CB 0.000 32.505 32.500 0.009 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543