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 2idf_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGEASGLDK 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 E N -0.174 120.017 120.200 -0.015 0.000 2.383 2 E HA 0.321 4.652 4.350 -0.030 0.000 0.264 2 E C -0.083 176.492 176.600 -0.041 0.000 1.050 2 E CA -0.015 56.357 56.400 -0.047 0.000 0.896 2 E CB 0.971 30.638 29.700 -0.055 0.000 0.982 2 E HN 0.621 nan 8.360 nan 0.000 0.424 3 c N 1.871 120.388 118.600 -0.139 0.000 2.859 3 c HA 0.276 4.828 4.570 -0.030 0.000 0.256 3 c C 0.280 173.926 174.090 -0.739 0.000 1.660 3 c CA -0.397 55.807 56.329 -0.209 0.000 1.755 3 c CB -1.194 41.238 42.510 -0.131 0.000 3.127 3 c HN 0.602 nan 8.230 nan 0.000 0.494 4 S N -0.676 114.592 115.700 -0.719 0.000 2.638 4 S HA 0.859 5.311 4.470 -0.030 0.000 0.274 4 S C -1.451 172.794 174.600 -0.592 0.000 1.157 4 S CA -0.601 57.054 58.200 -0.907 0.000 0.826 4 S CB 2.025 64.906 63.200 -0.531 0.000 1.139 4 S HN 0.332 nan 8.310 nan 0.000 0.474 5 V N 0.742 120.352 119.914 -0.507 0.000 3.000 5 V HA 0.512 4.614 4.120 -0.030 0.000 0.300 5 V C -2.168 173.763 176.094 -0.272 0.000 1.251 5 V CA -0.612 61.527 62.300 -0.268 0.000 0.972 5 V CB 2.231 33.984 31.823 -0.117 0.000 1.065 5 V HN 1.061 nan 8.190 nan 0.000 0.431 6 D N 5.893 126.180 120.400 -0.189 0.000 2.280 6 D HA 0.595 5.216 4.640 -0.030 0.000 0.236 6 D C -0.437 175.777 176.300 -0.144 0.000 1.082 6 D CA 0.250 54.151 54.000 -0.165 0.000 0.834 6 D CB 1.892 42.626 40.800 -0.111 0.000 1.100 6 D HN 0.482 nan 8.370 nan 0.000 0.486 7 I N 1.493 121.965 120.570 -0.163 0.000 2.569 7 I HA 0.258 4.409 4.170 -0.030 0.000 0.296 7 I C -0.016 176.097 176.117 -0.006 0.000 1.028 7 I CA -0.787 60.442 61.300 -0.118 0.000 1.082 7 I CB 1.923 39.760 38.000 -0.272 0.000 1.264 7 I HN -0.018 nan 8.210 nan 0.000 0.429 8 Q N 3.205 123.046 119.800 0.068 0.000 2.365 8 Q HA 0.626 4.948 4.340 -0.030 0.000 0.269 8 Q C -0.469 175.607 176.000 0.127 0.000 1.061 8 Q CA -0.833 55.020 55.803 0.083 0.000 0.816 8 Q CB 2.890 31.652 28.738 0.039 0.000 1.325 8 Q HN 0.847 nan 8.270 nan 0.000 0.446 9 G N 1.821 110.613 108.800 -0.013 0.000 2.574 9 G HA2 0.425 4.366 3.960 -0.030 0.000 0.306 9 G HA3 0.425 4.366 3.960 -0.030 0.000 0.306 9 G C -0.649 173.972 174.900 -0.465 0.000 1.334 9 G CA -0.471 44.411 45.100 -0.363 0.000 0.954 9 G HN 0.642 nan 8.290 nan 0.000 0.500 10 N N 0.670 119.160 118.700 -0.351 0.000 2.681 10 N HA 0.307 5.029 4.740 -0.030 0.000 0.311 10 N C 0.341 175.833 175.510 -0.031 0.000 1.303 10 N CA -0.846 52.094 53.050 -0.184 0.000 0.926 10 N CB 0.985 39.426 38.487 -0.077 0.000 1.136 10 N HN 0.151 nan 8.380 nan 0.000 0.592 11 D N -1.212 119.216 120.400 0.046 0.000 2.277 11 D HA -0.064 4.558 4.640 -0.030 0.000 0.208 11 D C 0.559 176.856 176.300 -0.004 0.000 0.962 11 D CA 0.990 55.033 54.000 0.072 0.000 0.865 11 D CB -0.055 40.789 40.800 0.075 0.000 0.939 11 D HN 0.480 nan 8.370 nan 0.000 0.510 12 Q N 0.004 119.781 119.800 -0.039 0.000 2.373 12 Q HA 0.178 4.499 4.340 -0.030 0.000 0.206 12 Q C 0.532 176.456 176.000 -0.126 0.000 0.942 12 Q CA -0.187 55.578 55.803 -0.064 0.000 0.953 12 Q CB -0.316 28.392 28.738 -0.050 0.000 1.022 12 Q HN 0.174 nan 8.270 nan 0.000 0.502 13 M N 1.038 120.536 119.600 -0.170 0.000 2.399 13 M HA -0.297 4.164 4.480 -0.030 0.000 0.191 13 M C -1.287 174.790 176.300 -0.371 0.000 0.732 13 M CA 0.577 55.680 55.300 -0.328 0.000 0.512 13 M CB -0.775 31.592 32.600 -0.388 0.000 1.191 13 M HN 0.438 nan 8.290 nan 0.000 0.894 14 Q N -0.224 119.335 119.800 -0.401 0.000 2.391 14 Q HA 0.643 4.965 4.340 -0.030 0.000 0.279 14 Q C -1.481 174.352 176.000 -0.278 0.000 1.028 14 Q CA -1.114 54.501 55.803 -0.314 0.000 0.836 14 Q CB 1.274 29.933 28.738 -0.133 0.000 1.414 14 Q HN 0.208 nan 8.270 nan 0.000 0.397 15 F N 2.230 122.149 119.950 -0.053 0.000 2.377 15 F HA 0.239 4.748 4.527 -0.030 0.000 0.328 15 F C 1.294 177.118 175.800 0.040 0.000 1.094 15 F CA -1.039 56.975 58.000 0.023 0.000 1.093 15 F CB 1.057 40.181 39.000 0.207 0.000 1.214 15 F HN 0.743 nan 8.300 nan 0.000 0.518 16 N N 0.124 118.977 118.700 0.256 0.000 2.362 16 N HA 0.013 4.734 4.740 -0.030 0.000 0.211 16 N C -0.292 175.303 175.510 0.141 0.000 1.170 16 N CA 0.219 53.353 53.050 0.141 0.000 0.828 16 N CB 0.329 38.864 38.487 0.081 0.000 1.034 16 N HN 0.553 nan 8.380 nan 0.000 0.475 17 T N -0.368 114.317 114.554 0.218 0.000 2.957 17 T HA 0.288 4.619 4.350 -0.030 0.000 0.336 17 T C -0.928 173.999 174.700 0.377 0.000 1.462 17 T CA -0.778 61.453 62.100 0.219 0.000 1.073 17 T CB 0.496 69.447 68.868 0.138 0.000 1.319 17 T HN 0.442 nan 8.240 nan 0.000 0.485 18 N N 1.651 120.542 118.700 0.318 0.000 2.143 18 N HA 0.532 5.254 4.740 -0.030 0.000 0.222 18 N C -0.190 175.484 175.510 0.273 0.000 1.264 18 N CA -0.683 52.536 53.050 0.281 0.000 0.897 18 N CB 1.190 39.759 38.487 0.137 0.000 1.092 18 N HN 0.610 nan 8.380 nan 0.000 0.516 19 A N 1.092 124.121 122.820 0.348 0.000 2.465 19 A HA 0.614 4.916 4.320 -0.030 0.000 0.292 19 A C -1.436 176.313 177.584 0.275 0.000 1.041 19 A CA -0.539 51.678 52.037 0.301 0.000 0.718 19 A CB 1.206 20.305 19.000 0.165 0.000 1.266 19 A HN 0.218 nan 8.150 nan 0.000 0.403 20 I N 1.506 122.247 120.570 0.286 0.000 2.509 20 I HA 0.485 4.637 4.170 -0.030 0.000 0.293 20 I C -0.329 175.842 176.117 0.089 0.000 1.020 20 I CA -0.444 60.948 61.300 0.153 0.000 1.088 20 I CB 2.691 40.753 38.000 0.103 0.000 1.267 20 I HN 0.583 nan 8.210 nan 0.000 0.430 21 T N 5.197 119.780 114.554 0.047 0.000 2.786 21 T HA 0.384 4.716 4.350 -0.030 0.000 0.283 21 T C -0.354 174.320 174.700 -0.044 0.000 0.992 21 T CA -0.414 61.698 62.100 0.020 0.000 0.954 21 T CB 1.510 70.406 68.868 0.047 0.000 0.934 21 T HN 0.148 nan 8.240 nan 0.000 0.440 22 V N 4.198 124.035 119.914 -0.128 0.000 2.348 22 V HA 0.216 4.318 4.120 -0.030 0.000 0.270 22 V C 0.490 176.562 176.094 -0.037 0.000 1.037 22 V CA -0.879 61.298 62.300 -0.205 0.000 0.872 22 V CB 1.164 32.759 31.823 -0.380 0.000 1.002 22 V HN 0.823 nan 8.190 nan 0.000 0.464 23 D N 4.258 124.677 120.400 0.031 0.000 2.417 23 D HA 0.032 4.654 4.640 -0.030 0.000 0.250 23 D C 1.142 177.457 176.300 0.025 0.000 1.166 23 D CA 0.070 54.091 54.000 0.034 0.000 0.881 23 D CB 0.994 41.821 40.800 0.044 0.000 1.164 23 D HN 0.470 nan 8.370 nan 0.000 0.467 24 K N 1.509 121.922 120.400 0.021 0.000 2.286 24 K HA -0.164 4.138 4.320 -0.030 0.000 0.203 24 K C 1.675 178.285 176.600 0.017 0.000 1.045 24 K CA 1.179 57.478 56.287 0.021 0.000 0.935 24 K CB 0.088 32.602 32.500 0.024 0.000 0.737 24 K HN 0.429 nan 8.250 nan 0.000 0.460 25 S N -0.574 115.136 115.700 0.017 0.000 2.561 25 S HA -0.007 4.444 4.470 -0.030 0.000 0.225 25 S C 0.831 175.435 174.600 0.007 0.000 0.977 25 S CA -0.272 57.935 58.200 0.011 0.000 0.926 25 S CB -0.397 62.808 63.200 0.008 0.000 0.769 25 S HN 0.151 nan 8.310 nan 0.000 0.533 26 c N 2.998 121.606 118.600 0.014 0.000 2.593 26 c HA 0.434 4.986 4.570 -0.030 0.000 0.409 26 c C 1.647 175.733 174.090 -0.006 0.000 1.304 26 c CA -0.681 55.653 56.329 0.008 0.000 2.007 26 c CB 0.747 43.285 42.510 0.048 0.000 2.614 26 c HN 0.457 nan 8.230 nan 0.000 0.585 27 K N 1.219 121.605 120.400 -0.023 0.000 2.308 27 K HA 0.063 4.365 4.320 -0.030 0.000 0.197 27 K C 0.651 177.223 176.600 -0.047 0.000 1.049 27 K CA 0.734 57.006 56.287 -0.025 0.000 0.991 27 K CB 0.074 32.560 32.500 -0.023 0.000 0.836 27 K HN 0.912 nan 8.250 nan 0.000 0.500 28 Q N -1.185 118.566 119.800 -0.081 0.000 2.456 28 Q HA 0.523 4.845 4.340 -0.030 0.000 0.283 28 Q C -1.514 174.368 176.000 -0.195 0.000 1.084 28 Q CA -0.930 54.781 55.803 -0.152 0.000 0.801 28 Q CB 1.897 30.554 28.738 -0.136 0.000 1.434 28 Q HN -0.090 nan 8.270 nan 0.000 0.419 29 F N 0.598 120.173 119.950 -0.624 0.000 2.569 29 F HA 0.589 5.103 4.527 -0.021 0.000 0.312 29 F C -1.358 174.059 175.800 -0.638 0.000 1.109 29 F CA -0.220 57.386 58.000 -0.657 0.000 0.919 29 F CB 2.675 41.176 39.000 -0.831 0.000 1.211 29 F HN 0.656 nan 8.300 nan 0.000 0.446 30 T N 4.924 118.924 114.554 -0.923 0.000 2.856 30 T HA 0.666 4.998 4.350 -0.030 0.000 0.283 30 T C -1.248 173.044 174.700 -0.681 0.000 1.008 30 T CA -0.626 61.118 62.100 -0.593 0.000 0.997 30 T CB 1.821 70.426 68.868 -0.437 0.000 0.992 30 T HN 0.343 nan 8.240 nan 0.000 0.454 31 V N 4.057 123.704 119.914 -0.444 0.000 2.483 31 V HA 0.418 4.519 4.120 -0.030 0.000 0.297 31 V C -0.629 175.227 176.094 -0.396 0.000 1.027 31 V CA -1.062 60.909 62.300 -0.549 0.000 0.855 31 V CB 1.699 32.928 31.823 -0.990 0.000 0.995 31 V HN 0.797 nan 8.190 nan 0.000 0.424 32 N N 4.624 123.123 118.700 -0.336 0.000 2.485 32 N HA 0.400 5.122 4.740 -0.030 0.000 0.243 32 N C -0.845 174.563 175.510 -0.169 0.000 0.987 32 N CA -0.411 52.513 53.050 -0.209 0.000 0.940 32 N CB 2.282 40.667 38.487 -0.170 0.000 1.122 32 N HN 0.499 nan 8.380 nan 0.000 0.509 33 L N 2.360 123.521 121.223 -0.102 0.000 2.289 33 L HA 0.470 4.792 4.340 -0.030 0.000 0.285 33 L C -0.016 176.887 176.870 0.055 0.000 1.049 33 L CA -0.183 54.652 54.840 -0.009 0.000 0.804 33 L CB 0.976 43.084 42.059 0.082 0.000 1.195 33 L HN 0.527 nan 8.230 nan 0.000 0.428 34 S N 2.887 118.636 115.700 0.081 0.000 2.549 34 S HA 0.454 4.906 4.470 -0.030 0.000 0.280 34 S C -0.923 173.776 174.600 0.166 0.000 1.109 34 S CA -0.754 57.512 58.200 0.110 0.000 0.905 34 S CB 1.361 64.598 63.200 0.061 0.000 1.081 34 S HN 0.716 nan 8.310 nan 0.000 0.477 35 H N 3.657 122.792 119.070 0.107 0.000 2.683 35 H HA 0.397 4.935 4.556 -0.030 0.000 0.270 35 H C -2.167 173.212 175.328 0.085 0.000 1.201 35 H CA -2.140 53.986 56.048 0.131 0.000 1.277 35 H CB 1.503 31.350 29.762 0.141 0.000 1.400 35 H HN 0.502 nan 8.280 nan 0.000 0.504 36 P HA 0.049 nan 4.420 nan 0.000 0.247 36 P C 0.839 178.261 177.300 0.204 0.000 1.225 36 P CA 0.147 63.347 63.100 0.166 0.000 0.768 36 P CB 0.394 32.141 31.700 0.078 0.000 1.020 37 G N 0.929 109.978 108.800 0.414 0.000 2.508 37 G HA2 0.137 4.078 3.960 -0.030 0.000 0.278 37 G HA3 0.137 4.078 3.960 -0.030 0.000 0.278 37 G C 0.363 175.358 174.900 0.158 0.000 1.389 37 G CA -0.357 44.927 45.100 0.307 0.000 1.050 37 G HN 0.050 nan 8.290 nan 0.000 0.522 38 N N -1.867 116.883 118.700 0.084 0.000 2.166 38 N HA 0.186 4.908 4.740 -0.030 0.000 0.213 38 N C 0.186 175.675 175.510 -0.036 0.000 1.222 38 N CA -0.250 52.805 53.050 0.008 0.000 0.900 38 N CB 0.564 39.062 38.487 0.018 0.000 1.055 38 N HN 0.219 nan 8.380 nan 0.000 0.515 39 L N 2.641 123.846 121.223 -0.030 0.000 2.397 39 L HA 0.349 4.671 4.340 -0.030 0.000 0.271 39 L C -1.851 174.926 176.870 -0.156 0.000 1.148 39 L CA -1.669 53.135 54.840 -0.060 0.000 0.825 39 L CB 0.435 42.483 42.059 -0.018 0.000 1.117 39 L HN -0.042 nan 8.230 nan 0.000 0.456 40 P HA 0.017 nan 4.420 nan 0.000 0.274 40 P C -0.028 177.204 177.300 -0.112 0.000 1.256 40 P CA -0.520 62.516 63.100 -0.107 0.000 0.795 40 P CB 0.966 32.642 31.700 -0.040 0.000 1.038 41 K N 0.871 121.230 120.400 -0.069 0.000 2.063 41 K HA -0.171 4.131 4.320 -0.030 0.000 0.208 41 K C 1.843 178.526 176.600 0.139 0.000 1.048 41 K CA 2.366 58.655 56.287 0.005 0.000 0.928 41 K CB -0.682 31.852 32.500 0.057 0.000 0.713 41 K HN 0.632 nan 8.250 nan 0.000 0.442 42 C N -0.711 118.678 119.300 0.148 0.000 2.409 42 C HA 0.028 4.469 4.460 -0.030 0.000 0.284 42 C C 2.153 177.341 174.990 0.330 0.000 1.354 42 C CA 0.154 59.322 59.018 0.249 0.000 1.787 42 C CB -0.761 27.059 27.740 0.134 0.000 1.900 42 C HN 0.249 nan 8.230 nan 0.000 0.520 43 V N -0.955 119.038 119.914 0.132 0.000 3.484 43 V HA 0.303 4.405 4.120 -0.030 0.000 0.252 43 V C 1.085 177.031 176.094 -0.248 0.000 1.282 43 V CA 0.971 63.312 62.300 0.069 0.000 1.104 43 V CB 0.318 32.164 31.823 0.040 0.000 0.868 43 V HN 0.487 nan 8.190 nan 0.000 0.457 44 M N 1.081 120.436 119.600 -0.408 0.000 3.637 44 M HA 0.534 4.996 4.480 -0.030 0.000 0.452 44 M C 0.273 176.148 176.300 -0.709 0.000 1.718 44 M CA -0.377 54.605 55.300 -0.530 0.000 0.690 44 M CB 0.362 32.859 32.600 -0.172 0.000 1.448 44 M HN 0.135 nan 8.290 nan 0.000 0.524 45 G N 0.756 109.074 108.800 -0.803 0.000 2.406 45 G HA2 0.434 4.376 3.960 -0.030 0.000 0.251 45 G HA3 0.434 4.376 3.960 -0.030 0.000 0.251 45 G C -0.887 173.881 174.900 -0.220 0.000 1.271 45 G CA -0.071 44.867 45.100 -0.271 0.000 0.859 45 G HN 0.591 nan 8.290 nan 0.000 0.540 46 H N 1.076 120.311 119.070 0.274 0.000 2.637 46 H HA 0.386 4.924 4.556 -0.030 0.000 0.363 46 H C -0.244 175.294 175.328 0.350 0.000 1.131 46 H CA -0.826 55.394 56.048 0.288 0.000 1.183 46 H CB 2.341 32.211 29.762 0.181 0.000 1.637 46 H HN 0.698 nan 8.280 nan 0.000 0.531 47 N N 0.673 119.688 118.700 0.526 0.000 2.405 47 N HA 0.171 4.893 4.740 -0.030 0.000 0.285 47 N C -1.538 174.295 175.510 0.537 0.000 1.262 47 N CA -0.964 52.362 53.050 0.460 0.000 0.773 47 N CB 1.767 40.472 38.487 0.362 0.000 1.490 47 N HN 0.618 nan 8.380 nan 0.000 0.486 48 W N 1.541 122.979 121.300 0.230 0.000 2.362 48 W HA 0.659 5.300 4.660 -0.031 0.000 0.316 48 W C -1.736 174.786 176.519 0.005 0.000 1.024 48 W CA -0.537 56.873 57.345 0.108 0.000 1.270 48 W CB 0.916 30.356 29.460 -0.034 0.000 1.273 48 W HN 0.344 nan 8.180 nan 0.000 0.424 49 V N 7.679 127.248 119.914 -0.575 0.000 2.555 49 V HA 0.486 4.587 4.120 -0.030 0.000 0.302 49 V C -0.855 174.497 176.094 -1.237 0.000 1.038 49 V CA -1.073 60.781 62.300 -0.743 0.000 0.887 49 V CB 1.420 32.807 31.823 -0.726 0.000 0.991 49 V HN 0.404 nan 8.190 nan 0.000 0.434 50 L N 4.876 125.603 121.223 -0.826 0.000 2.341 50 L HA 0.915 5.237 4.340 -0.030 0.000 0.278 50 L C 0.002 176.735 176.870 -0.228 0.000 1.005 50 L CA 0.569 55.028 54.840 -0.635 0.000 0.818 50 L CB 1.797 43.458 42.059 -0.664 0.000 1.259 50 L HN 0.951 nan 8.230 nan 0.000 0.418 51 S N 1.142 116.859 115.700 0.028 0.000 2.688 51 S HA 0.698 5.150 4.470 -0.030 0.000 0.275 51 S C -0.406 174.362 174.600 0.279 0.000 1.175 51 S CA -0.185 58.118 58.200 0.171 0.000 0.818 51 S CB 0.970 64.320 63.200 0.249 0.000 1.157 51 S HN 0.861 nan 8.310 nan 0.000 0.482 52 T N -0.991 113.699 114.554 0.227 0.000 2.860 52 T HA 0.597 4.928 4.350 -0.030 0.000 0.299 52 T C 1.662 176.389 174.700 0.044 0.000 1.045 52 T CA -0.193 61.973 62.100 0.110 0.000 1.071 52 T CB 0.544 69.416 68.868 0.007 0.000 0.985 52 T HN 1.367 nan 8.240 nan 0.000 0.537 53 A N 1.881 124.679 122.820 -0.036 0.000 1.948 53 A HA 0.073 4.374 4.320 -0.030 0.000 0.220 53 A C 2.648 180.191 177.584 -0.067 0.000 1.177 53 A CA 1.968 53.975 52.037 -0.049 0.000 0.636 53 A CB -1.531 17.424 19.000 -0.074 0.000 0.815 53 A HN 1.277 nan 8.150 nan 0.000 0.449 54 A N -0.538 122.245 122.820 -0.062 0.000 1.972 54 A HA -0.149 4.153 4.320 -0.030 0.000 0.219 54 A C 1.693 179.246 177.584 -0.052 0.000 1.169 54 A CA 1.792 53.794 52.037 -0.058 0.000 0.635 54 A CB -0.405 18.565 19.000 -0.050 0.000 0.810 54 A HN 0.446 nan 8.150 nan 0.000 0.446 55 D N -1.146 119.238 120.400 -0.028 0.000 2.347 55 D HA -0.016 4.606 4.640 -0.030 0.000 0.213 55 D C 1.733 178.000 176.300 -0.055 0.000 0.985 55 D CA 0.582 54.573 54.000 -0.015 0.000 0.879 55 D CB -0.169 40.652 40.800 0.035 0.000 0.919 55 D HN 0.552 nan 8.370 nan 0.000 0.526 56 M N 0.547 120.071 119.600 -0.126 0.000 2.163 56 M HA -0.350 4.112 4.480 -0.030 0.000 0.258 56 M C 2.179 178.231 176.300 -0.414 0.000 1.071 56 M CA 1.822 56.875 55.300 -0.411 0.000 1.093 56 M CB 0.017 32.288 32.600 -0.549 0.000 1.285 56 M HN -0.173 nan 8.290 nan 0.000 0.420 57 Q N 0.119 119.755 119.800 -0.275 0.000 2.077 57 Q HA -0.131 4.190 4.340 -0.030 0.000 0.206 57 Q C 1.854 177.770 176.000 -0.141 0.000 0.989 57 Q CA 2.643 58.323 55.803 -0.204 0.000 0.853 57 Q CB -1.168 27.486 28.738 -0.139 0.000 0.907 57 Q HN 0.700 nan 8.270 nan 0.000 0.418 58 G N -0.560 108.180 108.800 -0.099 0.000 2.446 58 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.217 58 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.217 58 G C 1.499 176.377 174.900 -0.036 0.000 1.168 58 G CA 1.154 46.221 45.100 -0.055 0.000 0.771 58 G HN 0.323 nan 8.290 nan 0.000 0.551 59 V N 0.430 120.330 119.914 -0.023 0.000 2.332 59 V HA -0.190 3.912 4.120 -0.030 0.000 0.248 59 V C 3.043 179.169 176.094 0.053 0.000 1.055 59 V CA 1.602 63.933 62.300 0.051 0.000 1.038 59 V CB -0.396 31.536 31.823 0.183 0.000 0.651 59 V HN 0.256 nan 8.190 nan 0.000 0.450 60 V N -0.367 119.522 119.914 -0.041 0.000 2.307 60 V HA -0.250 3.852 4.120 -0.030 0.000 0.245 60 V C 2.544 178.621 176.094 -0.029 0.000 1.045 60 V CA 2.578 64.859 62.300 -0.032 0.000 1.024 60 V CB -0.922 30.806 31.823 -0.158 0.000 0.651 60 V HN 0.610 nan 8.190 nan 0.000 0.449 61 T N -0.092 114.433 114.554 -0.049 0.000 2.674 61 T HA -0.195 4.137 4.350 -0.030 0.000 0.265 61 T C 1.629 176.319 174.700 -0.017 0.000 1.039 61 T CA 1.805 63.881 62.100 -0.039 0.000 1.150 61 T CB -0.411 68.431 68.868 -0.043 0.000 0.864 61 T HN 0.474 nan 8.240 nan 0.000 0.427 62 D N 0.695 121.092 120.400 -0.006 0.000 2.219 62 D HA 0.009 4.631 4.640 -0.030 0.000 0.205 62 D C 2.263 178.578 176.300 0.025 0.000 0.970 62 D CA 0.941 54.945 54.000 0.006 0.000 0.851 62 D CB -0.677 40.127 40.800 0.006 0.000 0.943 62 D HN 0.492 nan 8.370 nan 0.000 0.488 63 G N 0.952 109.777 108.800 0.042 0.000 2.394 63 G HA2 -0.215 3.726 3.960 -0.030 0.000 0.214 63 G HA3 -0.215 3.726 3.960 -0.030 0.000 0.214 63 G C 1.475 176.452 174.900 0.127 0.000 1.176 63 G CA 0.218 45.368 45.100 0.084 0.000 0.786 63 G HN 0.260 nan 8.290 nan 0.000 0.533 64 E N 0.699 120.919 120.200 0.033 0.000 2.153 64 E HA -0.045 4.287 4.350 -0.030 0.000 0.194 64 E C 2.706 179.339 176.600 0.054 0.000 0.988 64 E CA 0.750 57.114 56.400 -0.060 0.000 0.811 64 E CB -0.147 29.451 29.700 -0.169 0.000 0.746 64 E HN 0.419 nan 8.360 nan 0.000 0.466 65 A N 0.763 123.604 122.820 0.035 0.000 2.167 65 A HA -0.021 4.280 4.320 -0.030 0.000 0.214 65 A C 2.057 179.666 177.584 0.041 0.000 1.151 65 A CA 0.651 52.704 52.037 0.028 0.000 0.735 65 A CB 0.007 19.009 19.000 0.005 0.000 0.802 65 A HN 0.045 nan 8.150 nan 0.000 0.467 66 S N -0.908 114.832 115.700 0.066 0.000 2.528 66 S HA 0.404 4.856 4.470 -0.030 0.000 0.219 66 S C 1.078 175.642 174.600 -0.059 0.000 0.985 66 S CA 0.650 58.857 58.200 0.011 0.000 0.914 66 S CB -0.258 62.944 63.200 0.004 0.000 0.776 66 S HN 1.617 nan 8.310 nan 0.000 0.526 67 G N 1.122 109.898 108.800 -0.041 0.000 2.758 67 G HA2 -0.156 3.786 3.960 -0.030 0.000 0.686 67 G HA3 -0.156 3.786 3.960 -0.030 0.000 0.686 67 G C 0.068 174.393 174.900 -0.959 0.000 1.389 67 G CA -0.276 44.649 45.100 -0.291 0.000 0.845 67 G HN 0.246 nan 8.290 nan 0.000 0.572 68 L N 0.728 121.384 121.223 -0.946 0.000 2.131 68 L HA 0.028 4.350 4.340 -0.030 0.000 0.210 68 L C 2.724 179.342 176.870 -0.421 0.000 1.092 68 L CA 2.999 57.332 54.840 -0.844 0.000 0.759 68 L CB -0.583 41.282 42.059 -0.325 0.000 0.903 68 L HN 0.826 nan 8.230 nan 0.000 0.435 69 D N -1.500 118.733 120.400 -0.277 0.000 2.309 69 D HA -0.204 4.418 4.640 -0.030 0.000 0.212 69 D C 1.056 177.273 176.300 -0.139 0.000 0.968 69 D CA 0.818 54.725 54.000 -0.155 0.000 0.882 69 D CB -0.142 40.595 40.800 -0.105 0.000 0.918 69 D HN 0.288 nan 8.370 nan 0.000 0.503 70 K N 0.278 120.561 120.400 -0.195 0.000 2.399 70 K HA 0.064 4.365 4.320 -0.030 0.000 0.204 70 K C -0.247 176.280 176.600 -0.121 0.000 1.023 70 K CA -0.229 55.982 56.287 -0.127 0.000 1.127 70 K CB 0.380 32.814 32.500 -0.110 0.000 0.856 70 K HN -0.091 nan 8.250 nan 0.000 0.514 71 D N 0.069 120.364 120.400 -0.175 0.000 2.945 71 D HA -0.215 4.406 4.640 -0.030 0.000 0.225 71 D C -0.931 175.379 176.300 0.016 0.000 1.158 71 D CA 0.604 54.567 54.000 -0.061 0.000 0.805 71 D CB -1.635 39.194 40.800 0.049 0.000 1.098 71 D HN 0.253 nan 8.370 nan 0.000 0.426 72 Y N -2.521 117.764 120.300 -0.025 0.000 3.234 72 Y HA -0.253 4.278 4.550 -0.031 0.000 0.207 72 Y C 0.169 176.050 175.900 -0.032 0.000 1.316 72 Y CA 0.565 58.634 58.100 -0.052 0.000 1.309 72 Y CB -1.523 36.888 38.460 -0.081 0.000 1.408 72 Y HN 0.318 nan 8.280 nan 0.000 0.544 73 L N 0.393 121.643 121.223 0.045 0.000 2.476 73 L HA 0.307 4.628 4.340 -0.030 0.000 0.269 73 L C 0.193 177.053 176.870 -0.018 0.000 0.965 73 L CA -1.055 53.783 54.840 -0.004 0.000 0.845 73 L CB 1.953 43.945 42.059 -0.111 0.000 1.259 73 L HN 0.061 nan 8.230 nan 0.000 0.403 74 K N 4.378 124.776 120.400 -0.002 0.000 2.472 74 K HA 0.143 4.445 4.320 -0.030 0.000 0.280 74 K C -2.294 174.297 176.600 -0.015 0.000 1.028 74 K CA -1.033 55.251 56.287 -0.005 0.000 1.045 74 K CB 0.705 33.207 32.500 0.003 0.000 0.902 74 K HN 0.178 nan 8.250 nan 0.000 0.478 75 P HA -0.050 nan 4.420 nan 0.000 0.267 75 P C -1.098 176.203 177.300 0.001 0.000 1.200 75 P CA 0.386 63.482 63.100 -0.007 0.000 0.772 75 P CB 0.359 32.056 31.700 -0.005 0.000 0.855 76 D N -0.559 119.846 120.400 0.009 0.000 2.708 76 D HA -0.189 4.433 4.640 -0.030 0.000 0.236 76 D C -0.212 176.097 176.300 0.015 0.000 1.146 76 D CA 1.031 55.042 54.000 0.017 0.000 0.662 76 D CB -1.185 39.625 40.800 0.016 0.000 1.059 76 D HN 0.434 nan 8.370 nan 0.000 0.428 77 D N 0.558 120.964 120.400 0.010 0.000 2.336 77 D HA 0.121 4.743 4.640 -0.030 0.000 0.249 77 D C 1.214 177.528 176.300 0.024 0.000 1.213 77 D CA 0.005 54.013 54.000 0.012 0.000 0.870 77 D CB 0.763 41.566 40.800 0.004 0.000 1.076 77 D HN 0.106 nan 8.370 nan 0.000 0.483 78 S N 3.484 119.200 115.700 0.027 0.000 2.607 78 S HA -0.019 4.433 4.470 -0.030 0.000 0.224 78 S C 1.441 176.063 174.600 0.037 0.000 0.969 78 S CA 0.132 58.352 58.200 0.033 0.000 0.927 78 S CB 0.081 63.298 63.200 0.029 0.000 0.772 78 S HN 0.451 nan 8.310 nan 0.000 0.533 79 R N 0.561 121.084 120.500 0.039 0.000 2.200 79 R HA 0.203 4.525 4.340 -0.030 0.000 0.208 79 R C -0.186 176.148 176.300 0.057 0.000 1.033 79 R CA 0.251 56.381 56.100 0.050 0.000 1.000 79 R CB -0.070 30.261 30.300 0.052 0.000 0.906 79 R HN 0.292 nan 8.270 nan 0.000 0.462 80 V N 2.364 122.304 119.914 0.044 0.000 2.387 80 V HA 0.025 4.127 4.120 -0.030 0.000 0.260 80 V C 1.468 177.572 176.094 0.016 0.000 1.054 80 V CA 0.224 62.541 62.300 0.027 0.000 0.967 80 V CB 0.740 32.573 31.823 0.017 0.000 1.036 80 V HN 0.222 nan 8.190 nan 0.000 0.481 81 I N 3.571 124.114 120.570 -0.046 0.000 2.353 81 I HA 0.088 4.240 4.170 -0.030 0.000 0.248 81 I C 1.154 177.176 176.117 -0.159 0.000 1.119 81 I CA 1.430 62.666 61.300 -0.107 0.000 1.417 81 I CB 0.064 37.946 38.000 -0.197 0.000 1.078 81 I HN 0.742 nan 8.210 nan 0.000 0.421 82 A N -0.458 122.258 122.820 -0.175 0.000 2.586 82 A HA 0.693 4.994 4.320 -0.030 0.000 0.291 82 A C -1.405 176.220 177.584 0.069 0.000 1.062 82 A CA -0.476 51.492 52.037 -0.115 0.000 0.666 82 A CB 1.005 19.751 19.000 -0.424 0.000 1.281 82 A HN 0.474 nan 8.150 nan 0.000 0.421 83 H N -2.009 117.119 119.070 0.096 0.000 3.005 83 H HA 0.679 5.216 4.556 -0.032 0.000 0.311 83 H C -0.415 175.037 175.328 0.207 0.000 1.366 83 H CA -0.162 55.984 56.048 0.164 0.000 1.210 83 H CB 0.474 30.260 29.762 0.040 0.000 1.894 83 H HN 1.140 nan 8.280 nan 0.000 0.520 84 T N -0.925 113.800 114.554 0.284 0.000 2.884 84 T HA 0.519 4.851 4.350 -0.030 0.000 0.277 84 T C 0.052 174.925 174.700 0.288 0.000 0.976 84 T CA -1.184 61.027 62.100 0.185 0.000 0.956 84 T CB 1.200 70.197 68.868 0.215 0.000 1.113 84 T HN 0.672 nan 8.240 nan 0.000 0.554 85 K N -0.235 120.290 120.400 0.209 0.000 2.102 85 K HA 0.479 4.781 4.320 -0.030 0.000 0.244 85 K C -0.472 176.271 176.600 0.240 0.000 1.021 85 K CA -0.865 55.553 56.287 0.219 0.000 0.913 85 K CB 0.385 32.972 32.500 0.145 0.000 1.062 85 K HN 0.408 nan 8.250 nan 0.000 0.485 86 L N 2.967 124.324 121.223 0.222 0.000 2.319 86 L HA 0.303 4.625 4.340 -0.030 0.000 0.280 86 L C -0.526 176.470 176.870 0.209 0.000 1.099 86 L CA 0.167 55.160 54.840 0.254 0.000 0.828 86 L CB 0.127 42.340 42.059 0.257 0.000 1.150 86 L HN 0.491 nan 8.230 nan 0.000 0.442 87 I N 1.958 122.671 120.570 0.238 0.000 2.646 87 I HA 0.901 5.053 4.170 -0.030 0.000 0.299 87 I C 0.307 176.517 176.117 0.154 0.000 1.036 87 I CA -0.641 60.772 61.300 0.187 0.000 1.074 87 I CB 1.841 39.966 38.000 0.208 0.000 1.258 87 I HN 0.610 nan 8.210 nan 0.000 0.430 88 G N 2.029 110.833 108.800 0.007 0.000 2.671 88 G HA2 0.371 4.313 3.960 -0.030 0.000 0.275 88 G HA3 0.371 4.313 3.960 -0.030 0.000 0.275 88 G C -0.564 174.013 174.900 -0.537 0.000 1.368 88 G CA -0.710 44.252 45.100 -0.229 0.000 1.044 88 G HN 0.781 nan 8.290 nan 0.000 0.543 89 S N -1.166 114.108 115.700 -0.710 0.000 2.552 89 S HA 0.371 4.823 4.470 -0.030 0.000 0.289 89 S C 1.637 176.140 174.600 -0.162 0.000 1.304 89 S CA 1.198 59.069 58.200 -0.548 0.000 1.063 89 S CB -0.094 62.935 63.200 -0.284 0.000 0.848 89 S HN 2.303 nan 8.310 nan 0.000 0.499 90 G N 3.101 111.895 108.800 -0.010 0.000 2.180 90 G HA2 -0.240 3.701 3.960 -0.030 0.000 0.263 90 G HA3 -0.240 3.701 3.960 -0.030 0.000 0.263 90 G C -0.052 174.873 174.900 0.041 0.000 0.989 90 G CA 0.851 45.970 45.100 0.033 0.000 0.692 90 G HN 0.756 nan 8.290 nan 0.000 0.526 91 E N -0.286 119.949 120.200 0.058 0.000 2.239 91 E HA 0.695 5.027 4.350 -0.030 0.000 0.261 91 E C 0.306 176.967 176.600 0.101 0.000 1.016 91 E CA -0.632 55.807 56.400 0.066 0.000 0.882 91 E CB 1.039 30.771 29.700 0.054 0.000 1.190 91 E HN 0.514 nan 8.360 nan 0.000 0.415 92 K N 0.480 120.927 120.400 0.077 0.000 2.556 92 K HA 0.644 4.946 4.320 -0.030 0.000 0.274 92 K C -1.826 174.808 176.600 0.057 0.000 0.966 92 K CA -0.877 55.453 56.287 0.072 0.000 0.865 92 K CB 2.216 34.741 32.500 0.041 0.000 1.444 92 K HN 0.373 nan 8.250 nan 0.000 0.433 93 D N -0.029 120.400 120.400 0.048 0.000 2.769 93 D HA 0.354 4.976 4.640 -0.030 0.000 0.219 93 D C -1.662 174.636 176.300 -0.002 0.000 1.245 93 D CA -0.189 53.831 54.000 0.034 0.000 0.801 93 D CB 2.574 43.416 40.800 0.071 0.000 1.598 93 D HN 0.560 nan 8.370 nan 0.000 0.485 94 S N 0.821 116.505 115.700 -0.027 0.000 2.568 94 S HA 0.788 5.240 4.470 -0.030 0.000 0.302 94 S C -1.321 173.247 174.600 -0.053 0.000 1.082 94 S CA -0.731 57.427 58.200 -0.070 0.000 1.009 94 S CB 1.908 65.054 63.200 -0.091 0.000 1.069 94 S HN 0.406 nan 8.310 nan 0.000 0.500 95 V N 2.291 122.164 119.914 -0.069 0.000 2.841 95 V HA 0.763 4.865 4.120 -0.030 0.000 0.310 95 V C -1.145 174.960 176.094 0.020 0.000 1.090 95 V CA -0.071 62.228 62.300 -0.001 0.000 0.930 95 V CB 2.280 34.141 31.823 0.064 0.000 1.014 95 V HN 0.921 nan 8.190 nan 0.000 0.425 96 T N 7.347 121.937 114.554 0.059 0.000 2.886 96 T HA 0.779 5.111 4.350 -0.030 0.000 0.292 96 T C -1.034 173.761 174.700 0.157 0.000 1.012 96 T CA -0.163 61.939 62.100 0.003 0.000 0.982 96 T CB 1.154 69.976 68.868 -0.077 0.000 1.018 96 T HN 0.739 nan 8.240 nan 0.000 0.451 97 F N -0.696 119.272 119.950 0.030 0.000 2.629 97 F HA 0.693 5.200 4.527 -0.034 0.000 0.316 97 F C -0.860 174.966 175.800 0.044 0.000 1.081 97 F CA -1.474 56.550 58.000 0.040 0.000 0.954 97 F CB 0.849 39.887 39.000 0.063 0.000 1.337 97 F HN 0.206 nan 8.300 nan 0.000 0.474 98 D N 1.580 122.099 120.400 0.199 0.000 2.317 98 D HA 0.190 4.812 4.640 -0.030 0.000 0.252 98 D C 1.224 177.601 176.300 0.129 0.000 1.174 98 D CA -0.021 54.031 54.000 0.086 0.000 0.866 98 D CB 2.249 43.100 40.800 0.084 0.000 1.127 98 D HN 0.483 nan 8.370 nan 0.000 0.467 99 V N 2.612 122.535 119.914 0.015 0.000 2.828 99 V HA -0.241 3.861 4.120 -0.030 0.000 0.260 99 V C 2.328 178.461 176.094 0.064 0.000 1.101 99 V CA 1.887 64.209 62.300 0.036 0.000 1.123 99 V CB -0.675 31.139 31.823 -0.015 0.000 0.704 99 V HN 0.587 nan 8.190 nan 0.000 0.493 100 S N -0.126 115.610 115.700 0.061 0.000 2.507 100 S HA -0.152 4.300 4.470 -0.030 0.000 0.235 100 S C 1.655 176.298 174.600 0.070 0.000 0.988 100 S CA 0.870 59.104 58.200 0.057 0.000 0.944 100 S CB -0.404 62.825 63.200 0.048 0.000 0.762 100 S HN 0.667 nan 8.310 nan 0.000 0.526 101 K N 0.488 120.943 120.400 0.093 0.000 2.487 101 K HA 0.278 4.580 4.320 -0.030 0.000 0.192 101 K C -0.092 176.533 176.600 0.040 0.000 1.027 101 K CA 0.193 56.526 56.287 0.077 0.000 1.054 101 K CB -0.108 32.448 32.500 0.093 0.000 0.824 101 K HN 0.428 nan 8.250 nan 0.000 0.510 102 L N 1.710 122.953 121.223 0.034 0.000 2.334 102 L HA 0.356 4.678 4.340 -0.030 0.000 0.276 102 L C -0.324 176.624 176.870 0.130 0.000 1.014 102 L CA -0.945 53.896 54.840 0.001 0.000 0.815 102 L CB 1.569 43.559 42.059 -0.115 0.000 1.268 102 L HN -0.038 nan 8.230 nan 0.000 0.428 103 K N 1.184 121.739 120.400 0.258 0.000 2.385 103 K HA 0.544 4.846 4.320 -0.030 0.000 0.248 103 K C -0.937 175.776 176.600 0.188 0.000 0.955 103 K CA -0.883 55.512 56.287 0.179 0.000 0.816 103 K CB 2.258 34.842 32.500 0.140 0.000 1.250 103 K HN 0.453 nan 8.250 nan 0.000 0.434 104 E N 0.192 120.460 120.200 0.112 0.000 2.390 104 E HA 0.188 4.520 4.350 -0.030 0.000 0.261 104 E C 0.564 177.195 176.600 0.052 0.000 1.076 104 E CA 0.806 57.259 56.400 0.087 0.000 0.905 104 E CB 0.816 30.551 29.700 0.059 0.000 0.984 104 E HN 0.947 nan 8.360 nan 0.000 0.427 105 G N 2.055 110.873 108.800 0.030 0.000 2.299 105 G HA2 -0.317 3.624 3.960 -0.030 0.000 0.237 105 G HA3 -0.317 3.624 3.960 -0.030 0.000 0.237 105 G C 0.339 175.204 174.900 -0.058 0.000 1.027 105 G CA 0.498 45.594 45.100 -0.007 0.000 0.619 105 G HN 0.527 nan 8.290 nan 0.000 0.513 106 E N 1.563 121.706 120.200 -0.094 0.000 2.354 106 E HA 0.563 4.894 4.350 -0.030 0.000 0.269 106 E C 0.421 176.739 176.600 -0.469 0.000 1.036 106 E CA -0.068 56.153 56.400 -0.298 0.000 0.876 106 E CB 0.312 29.774 29.700 -0.397 0.000 1.009 106 E HN 0.487 nan 8.360 nan 0.000 0.416 107 Q N 2.793 122.311 119.800 -0.470 0.000 2.278 107 Q HA 0.306 4.627 4.340 -0.030 0.000 0.257 107 Q C -1.126 174.579 176.000 -0.493 0.000 0.928 107 Q CA -0.506 55.089 55.803 -0.347 0.000 0.932 107 Q CB 1.059 29.693 28.738 -0.174 0.000 1.221 107 Q HN 0.510 nan 8.270 nan 0.000 0.434 108 Y N 1.167 121.482 120.300 0.026 0.000 2.509 108 Y HA 0.548 5.101 4.550 0.004 0.000 0.341 108 Y C 0.002 175.929 175.900 0.045 0.000 1.038 108 Y CA -0.977 57.144 58.100 0.035 0.000 1.089 108 Y CB 1.487 39.971 38.460 0.039 0.000 1.241 108 Y HN 0.408 nan 8.280 nan 0.000 0.468 109 M N 3.555 123.293 119.600 0.229 0.000 2.457 109 M HA 0.402 4.864 4.480 -0.030 0.000 0.300 109 M C -1.242 175.167 176.300 0.182 0.000 1.141 109 M CA -0.874 54.518 55.300 0.154 0.000 0.901 109 M CB 1.858 34.530 32.600 0.121 0.000 1.687 109 M HN 0.649 nan 8.290 nan 0.000 0.449 110 F N 1.691 121.634 119.950 -0.011 0.000 2.522 110 F HA 0.977 5.484 4.527 -0.033 0.000 0.324 110 F C -1.200 174.524 175.800 -0.127 0.000 1.077 110 F CA -1.206 56.487 58.000 -0.512 0.000 0.944 110 F CB 1.289 39.789 39.000 -0.834 0.000 1.175 110 F HN 0.531 nan 8.300 nan 0.000 0.468 111 F N 0.212 120.136 119.950 -0.044 0.000 2.858 111 F HA 0.568 5.074 4.527 -0.035 0.000 0.319 111 F C -1.541 174.451 175.800 0.319 0.000 1.166 111 F CA -1.953 56.153 58.000 0.176 0.000 0.899 111 F CB 0.367 39.379 39.000 0.021 0.000 1.332 111 F HN 0.858 nan 8.300 nan 0.000 0.461 112 C N 1.359 120.995 119.300 0.561 0.000 2.341 112 C HA 0.692 5.133 4.460 -0.030 0.000 0.338 112 C C 1.219 176.468 174.990 0.432 0.000 1.257 112 C CA 0.594 59.887 59.018 0.458 0.000 1.883 112 C CB 0.704 28.683 27.740 0.398 0.000 2.334 112 C HN 1.056 nan 8.230 nan 0.000 0.524 113 T N 1.892 116.656 114.554 0.350 0.000 3.186 113 T HA 0.217 4.549 4.350 -0.030 0.000 0.257 113 T C -0.059 174.669 174.700 0.047 0.000 1.029 113 T CA -0.220 62.029 62.100 0.248 0.000 0.916 113 T CB -0.463 68.553 68.868 0.247 0.000 1.041 113 T HN 0.599 nan 8.240 nan 0.000 0.562 114 F N 3.361 123.239 119.950 -0.120 0.000 2.456 114 F HA 0.411 4.919 4.527 -0.032 0.000 0.358 114 F C -2.348 173.066 175.800 -0.643 0.000 1.095 114 F CA -2.703 54.973 58.000 -0.539 0.000 1.216 114 F CB 0.562 39.241 39.000 -0.534 0.000 1.125 114 F HN -0.038 nan 8.300 nan 0.000 0.549 115 P HA -0.061 nan 4.420 nan 0.000 0.251 115 P C 0.568 177.782 177.300 -0.143 0.000 1.116 115 P CA 2.172 64.950 63.100 -0.536 0.000 0.776 115 P CB -0.231 31.063 31.700 -0.676 0.000 0.701 116 G N 2.397 111.168 108.800 -0.048 0.000 2.245 116 G HA2 -0.378 3.564 3.960 -0.030 0.000 0.264 116 G HA3 -0.378 3.564 3.960 -0.030 0.000 0.264 116 G C 1.111 176.131 174.900 0.199 0.000 0.985 116 G CA 0.547 45.691 45.100 0.072 0.000 0.625 116 G HN 0.664 nan 8.290 nan 0.000 0.536 117 H N 1.054 120.178 119.070 0.090 0.000 2.421 117 H HA -0.060 4.477 4.556 -0.031 0.000 0.298 117 H C 2.942 178.293 175.328 0.040 0.000 1.087 117 H CA 1.411 57.504 56.048 0.075 0.000 1.330 117 H CB 0.060 29.904 29.762 0.137 0.000 1.388 117 H HN 0.679 nan 8.280 nan 0.000 0.526 118 S N 0.879 116.693 115.700 0.189 0.000 2.465 118 S HA -0.139 4.313 4.470 -0.030 0.000 0.241 118 S C 2.266 176.890 174.600 0.039 0.000 1.000 118 S CA 0.617 58.890 58.200 0.122 0.000 0.964 118 S CB -0.211 63.020 63.200 0.051 0.000 0.763 118 S HN 0.454 nan 8.310 nan 0.000 0.512 119 A N 1.572 124.411 122.820 0.031 0.000 1.933 119 A HA 0.176 4.478 4.320 -0.030 0.000 0.218 119 A C 2.228 179.808 177.584 -0.007 0.000 1.175 119 A CA 1.439 53.476 52.037 0.001 0.000 0.628 119 A CB -0.459 18.545 19.000 0.007 0.000 0.814 119 A HN 0.588 nan 8.150 nan 0.000 0.444 120 L N -2.243 118.974 121.223 -0.010 0.000 2.577 120 L HA 0.265 4.587 4.340 -0.030 0.000 0.225 120 L C 0.680 177.534 176.870 -0.027 0.000 1.053 120 L CA -0.014 54.807 54.840 -0.031 0.000 0.866 120 L CB -0.019 42.000 42.059 -0.066 0.000 1.132 120 L HN 0.235 nan 8.230 nan 0.000 0.486 121 M N 2.684 122.256 119.600 -0.047 0.000 2.923 121 M HA 0.216 4.677 4.480 -0.030 0.000 0.311 121 M C -0.582 175.868 176.300 0.250 0.000 1.376 121 M CA 0.394 55.658 55.300 -0.060 0.000 1.468 121 M CB -0.160 32.163 32.600 -0.461 0.000 1.151 121 M HN 0.109 nan 8.290 nan 0.000 0.517 122 K N 0.524 121.047 120.400 0.205 0.000 2.615 122 K HA 0.944 5.245 4.320 -0.030 0.000 0.291 122 K C -0.915 175.434 176.600 -0.418 0.000 1.017 122 K CA -1.182 55.083 56.287 -0.037 0.000 0.882 122 K CB 1.903 34.391 32.500 -0.019 0.000 1.522 122 K HN 0.419 nan 8.250 nan 0.000 0.412 123 G N 0.069 108.296 108.800 -0.956 0.000 2.506 123 G HA2 0.467 4.409 3.960 -0.030 0.000 0.292 123 G HA3 0.467 4.409 3.960 -0.030 0.000 0.292 123 G C -1.307 173.243 174.900 -0.582 0.000 1.425 123 G CA -0.414 44.175 45.100 -0.852 0.000 0.788 123 G HN 0.838 nan 8.290 nan 0.000 0.490 124 T N -1.869 112.628 114.554 -0.096 0.000 2.934 124 T HA 0.752 5.084 4.350 -0.030 0.000 0.283 124 T C -0.381 174.505 174.700 0.310 0.000 1.005 124 T CA -0.651 61.502 62.100 0.088 0.000 1.041 124 T CB 1.878 70.793 68.868 0.078 0.000 1.042 124 T HN 1.070 nan 8.240 nan 0.000 0.505 125 L N 1.365 122.766 121.223 0.298 0.000 2.438 125 L HA 0.684 5.005 4.340 -0.030 0.000 0.270 125 L C -1.097 175.925 176.870 0.253 0.000 0.972 125 L CA -0.268 54.745 54.840 0.288 0.000 0.831 125 L CB 2.193 44.435 42.059 0.304 0.000 1.273 125 L HN 0.970 nan 8.230 nan 0.000 0.405 126 T N 4.683 119.337 114.554 0.166 0.000 2.893 126 T HA 0.422 4.754 4.350 -0.030 0.000 0.293 126 T C -1.031 173.730 174.700 0.101 0.000 1.027 126 T CA -0.422 61.778 62.100 0.166 0.000 0.988 126 T CB 1.918 70.852 68.868 0.110 0.000 1.043 126 T HN 0.451 nan 8.240 nan 0.000 0.461 127 L N 4.410 125.714 121.223 0.134 0.000 2.288 127 L HA 0.479 4.801 4.340 -0.030 0.000 0.283 127 L C 0.243 177.151 176.870 0.064 0.000 1.072 127 L CA -0.172 54.714 54.840 0.076 0.000 0.862 127 L CB -0.563 41.560 42.059 0.107 0.000 1.245 127 L HN 0.679 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.426 120.400 0.043 0.000 2.780 128 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 128 K CA 0.000 56.310 56.287 0.038 0.000 0.838 128 K CB 0.000 32.522 32.500 0.036 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543