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 1ttw_1_A DATA FIRST_RESID 3 DATA SEQUENCE TYSSLLEEFA TELGLEEIET NELGHGAVTI DKIWVVHLAP INEKELVAFM DATA SEQUENCE RAGILTGQSQ LYDILRKNLF SPLSGVIRCA LDKDDHWLLW SQLNINDTSG DATA SEQUENCE TQLASVLTSL VDKAVTLS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.752 174.700 0.087 0.000 1.109 3 T CA 0.000 62.138 62.100 0.064 0.000 1.349 3 T CB 0.000 68.903 68.868 0.058 0.000 0.612 4 Y N 2.369 122.678 120.300 0.014 0.000 2.384 4 Y HA 0.040 4.589 4.550 -0.001 0.000 0.289 4 Y C 2.224 178.135 175.900 0.018 0.000 1.152 4 Y CA 1.594 59.701 58.100 0.012 0.000 1.258 4 Y CB -0.093 38.374 38.460 0.011 0.000 0.979 4 Y HN 0.254 nan 8.280 nan 0.000 0.549 5 S N -1.488 114.176 115.700 -0.059 0.000 2.475 5 S HA -0.032 4.438 4.470 -0.001 0.000 0.224 5 S C 1.952 176.495 174.600 -0.094 0.000 1.042 5 S CA 0.746 58.876 58.200 -0.116 0.000 0.935 5 S CB -0.141 63.078 63.200 0.031 0.000 0.801 5 S HN 0.583 nan 8.310 nan 0.000 0.509 6 S N 1.885 117.560 115.700 -0.041 0.000 2.453 6 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 6 S C 1.649 176.227 174.600 -0.036 0.000 1.005 6 S CA 0.471 58.657 58.200 -0.023 0.000 0.949 6 S CB -0.313 62.889 63.200 0.003 0.000 0.774 6 S HN 0.388 nan 8.310 nan 0.000 0.510 7 L N 1.435 122.612 121.223 -0.076 0.000 2.044 7 L HA 0.173 4.512 4.340 -0.001 0.000 0.205 7 L C 1.913 178.735 176.870 -0.079 0.000 1.075 7 L CA 1.492 56.288 54.840 -0.073 0.000 0.747 7 L CB -0.981 41.024 42.059 -0.091 0.000 0.903 7 L HN 0.149 nan 8.230 nan 0.000 0.435 8 L N 0.032 121.134 121.223 -0.201 0.000 2.083 8 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 8 L C 2.565 179.439 176.870 0.007 0.000 1.083 8 L CA 1.534 56.308 54.840 -0.109 0.000 0.752 8 L CB -0.974 40.928 42.059 -0.262 0.000 0.899 8 L HN 0.401 nan 8.230 nan 0.000 0.433 9 E N -0.424 119.759 120.200 -0.027 0.000 2.114 9 E HA -0.275 4.075 4.350 -0.001 0.000 0.199 9 E C 1.886 178.502 176.600 0.026 0.000 1.008 9 E CA 1.809 58.210 56.400 0.002 0.000 0.810 9 E CB 0.027 29.724 29.700 -0.005 0.000 0.739 9 E HN 0.608 nan 8.360 nan 0.000 0.456 10 E N -0.781 119.444 120.200 0.042 0.000 2.318 10 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 10 E C 1.631 178.285 176.600 0.091 0.000 0.998 10 E CA 0.103 56.534 56.400 0.052 0.000 0.859 10 E CB 0.007 29.736 29.700 0.049 0.000 0.812 10 E HN 0.213 nan 8.360 nan 0.000 0.492 11 F N 1.820 121.747 119.950 -0.039 0.000 2.187 11 F HA 0.047 4.573 4.527 -0.000 0.000 0.295 11 F C 2.210 177.994 175.800 -0.027 0.000 1.091 11 F CA 1.166 59.147 58.000 -0.032 0.000 1.308 11 F CB -0.270 38.706 39.000 -0.041 0.000 1.030 11 F HN -0.063 nan 8.300 nan 0.000 0.487 12 A N -0.442 122.382 122.820 0.007 0.000 2.024 12 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 12 A C 2.115 179.635 177.584 -0.108 0.000 1.164 12 A CA 2.279 54.265 52.037 -0.086 0.000 0.643 12 A CB -1.320 17.680 19.000 0.000 0.000 0.806 12 A HN 0.485 nan 8.150 nan 0.000 0.451 13 T N -0.777 113.736 114.554 -0.068 0.000 2.739 13 T HA 0.161 4.511 4.350 -0.001 0.000 0.246 13 T C 2.146 176.799 174.700 -0.079 0.000 1.058 13 T CA 1.646 63.712 62.100 -0.056 0.000 1.184 13 T CB -0.639 68.215 68.868 -0.024 0.000 0.887 13 T HN 0.693 nan 8.240 nan 0.000 0.408 14 E N 0.513 120.671 120.200 -0.070 0.000 2.474 14 E HA -0.123 4.227 4.350 -0.001 0.000 0.207 14 E C 1.161 177.673 176.600 -0.147 0.000 1.087 14 E CA 0.905 57.256 56.400 -0.082 0.000 0.894 14 E CB -0.754 28.919 29.700 -0.046 0.000 0.827 14 E HN 0.276 nan 8.360 nan 0.000 0.575 15 L N -0.839 120.268 121.223 -0.194 0.000 3.439 15 L HA 0.404 4.743 4.340 -0.001 0.000 0.313 15 L C 1.317 178.098 176.870 -0.148 0.000 1.292 15 L CA 0.201 54.911 54.840 -0.217 0.000 1.020 15 L CB 0.347 42.158 42.059 -0.412 0.000 1.424 15 L HN 0.316 nan 8.230 nan 0.000 0.612 16 G N 1.142 109.880 108.800 -0.102 0.000 2.232 16 G HA2 0.037 3.996 3.960 -0.001 0.000 0.240 16 G HA3 0.037 3.996 3.960 -0.001 0.000 0.240 16 G C -0.179 174.679 174.900 -0.070 0.000 0.424 16 G CA 1.114 46.171 45.100 -0.072 0.000 1.047 16 G HN 0.581 nan 8.290 nan 0.000 0.442 17 L N -0.631 120.548 121.223 -0.073 0.000 2.333 17 L HA 1.056 5.396 4.340 -0.001 0.000 0.263 17 L C 1.252 178.105 176.870 -0.029 0.000 1.014 17 L CA 0.461 55.268 54.840 -0.054 0.000 0.820 17 L CB 0.103 42.120 42.059 -0.070 0.000 1.352 17 L HN 1.053 nan 8.230 nan 0.000 0.421 18 E N 0.187 120.379 120.200 -0.014 0.000 2.049 18 E HA 0.322 4.671 4.350 -0.001 0.000 0.198 18 E C 0.914 177.514 176.600 -0.001 0.000 1.007 18 E CA 3.163 59.559 56.400 -0.006 0.000 0.809 18 E CB -0.481 29.220 29.700 0.000 0.000 0.749 18 E HN 2.792 nan 8.360 nan 0.000 0.450 19 E N -1.596 118.609 120.200 0.008 0.000 4.429 19 E HA 0.453 4.803 4.350 -0.001 0.000 0.364 19 E C -0.725 175.894 176.600 0.031 0.000 1.099 19 E CA 0.115 56.526 56.400 0.017 0.000 0.845 19 E CB -1.282 28.426 29.700 0.013 0.000 1.141 19 E HN 0.719 nan 8.360 nan 0.000 0.583 20 I N 1.953 122.550 120.570 0.045 0.000 2.416 20 I HA 0.575 4.745 4.170 -0.001 0.000 0.288 20 I C 1.184 177.337 176.117 0.060 0.000 1.051 20 I CA -0.097 61.242 61.300 0.065 0.000 1.375 20 I CB 1.352 39.410 38.000 0.097 0.000 1.407 20 I HN 0.890 nan 8.210 nan 0.000 0.516 21 E N 4.790 125.028 120.200 0.063 0.000 2.289 21 E HA 0.463 4.813 4.350 -0.001 0.000 0.278 21 E C -0.033 176.616 176.600 0.083 0.000 1.032 21 E CA -0.721 55.715 56.400 0.059 0.000 0.854 21 E CB 0.854 30.579 29.700 0.043 0.000 1.046 21 E HN 0.664 nan 8.360 nan 0.000 0.409 22 T N -0.266 114.342 114.554 0.090 0.000 2.887 22 T HA 0.548 4.897 4.350 -0.001 0.000 0.288 22 T C 0.366 175.122 174.700 0.093 0.000 1.021 22 T CA -0.598 61.577 62.100 0.125 0.000 1.000 22 T CB 1.168 70.141 68.868 0.177 0.000 1.034 22 T HN 0.639 nan 8.240 nan 0.000 0.467 23 N N 1.600 120.350 118.700 0.084 0.000 2.294 23 N HA 0.072 4.812 4.740 -0.001 0.000 0.275 23 N C 0.812 176.367 175.510 0.075 0.000 1.291 23 N CA -0.105 52.980 53.050 0.059 0.000 0.933 23 N CB 0.013 38.513 38.487 0.022 0.000 1.096 23 N HN 0.759 nan 8.380 nan 0.000 0.525 24 E N -0.947 119.284 120.200 0.052 0.000 2.216 24 E HA 0.043 4.393 4.350 -0.001 0.000 0.192 24 E C 1.084 177.711 176.600 0.044 0.000 0.988 24 E CA 0.727 57.153 56.400 0.044 0.000 0.834 24 E CB -0.467 29.250 29.700 0.028 0.000 0.772 24 E HN 0.481 nan 8.360 nan 0.000 0.479 25 L N 0.896 122.150 121.223 0.052 0.000 2.713 25 L HA 0.250 4.589 4.340 -0.001 0.000 0.245 25 L C 1.347 178.246 176.870 0.050 0.000 1.169 25 L CA 0.449 55.315 54.840 0.044 0.000 0.962 25 L CB -0.818 41.273 42.059 0.054 0.000 1.161 25 L HN 0.273 nan 8.230 nan 0.000 0.427 26 G N -0.470 108.391 108.800 0.101 0.000 2.352 26 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.295 26 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.295 26 G C 0.423 175.497 174.900 0.290 0.000 0.991 26 G CA 0.558 45.790 45.100 0.221 0.000 0.796 26 G HN 0.535 nan 8.290 nan 0.000 0.511 27 H N 0.724 119.859 119.070 0.108 0.000 2.767 27 H HA 0.569 5.125 4.556 -0.001 0.000 0.316 27 H C 0.614 176.017 175.328 0.125 0.000 1.059 27 H CA 0.463 56.579 56.048 0.113 0.000 1.461 27 H CB 0.653 30.455 29.762 0.066 0.000 1.475 27 H HN 0.402 nan 8.280 nan 0.000 0.531 28 G N 2.032 111.209 108.800 0.627 0.000 2.733 28 G HA2 0.718 4.678 3.960 -0.001 0.000 0.288 28 G HA3 0.718 4.678 3.960 -0.001 0.000 0.288 28 G C -1.665 173.466 174.900 0.386 0.000 1.373 28 G CA -0.190 45.144 45.100 0.390 0.000 0.895 28 G HN 0.834 nan 8.290 nan 0.000 0.479 29 A N -1.042 121.919 122.820 0.234 0.000 2.587 29 A HA 0.852 5.172 4.320 -0.001 0.000 0.293 29 A C -1.548 176.084 177.584 0.081 0.000 1.087 29 A CA -0.576 51.552 52.037 0.152 0.000 0.692 29 A CB 2.037 21.147 19.000 0.183 0.000 1.291 29 A HN 1.401 nan 8.150 nan 0.000 0.407 30 V N 0.592 120.523 119.914 0.029 0.000 2.925 30 V HA 0.674 4.794 4.120 -0.001 0.000 0.311 30 V C -0.340 175.772 176.094 0.029 0.000 1.104 30 V CA -0.392 61.947 62.300 0.065 0.000 0.954 30 V CB 2.648 34.557 31.823 0.143 0.000 1.022 30 V HN 1.034 nan 8.190 nan 0.000 0.427 31 T N 5.398 119.976 114.554 0.039 0.000 2.824 31 T HA 0.716 5.065 4.350 -0.001 0.000 0.280 31 T C -0.487 174.255 174.700 0.071 0.000 0.995 31 T CA -0.263 61.864 62.100 0.045 0.000 1.009 31 T CB 1.144 70.025 68.868 0.022 0.000 0.955 31 T HN 0.385 nan 8.240 nan 0.000 0.452 32 I N 1.869 122.515 120.570 0.127 0.000 2.545 32 I HA 0.249 4.419 4.170 -0.001 0.000 0.292 32 I C -0.419 175.815 176.117 0.195 0.000 1.040 32 I CA -0.870 60.536 61.300 0.177 0.000 1.068 32 I CB 1.966 40.117 38.000 0.250 0.000 1.251 32 I HN 0.618 nan 8.210 nan 0.000 0.424 33 D N 4.753 125.232 120.400 0.132 0.000 2.739 33 D HA -0.324 4.316 4.640 -0.001 0.000 0.230 33 D C 1.205 177.478 176.300 -0.044 0.000 1.167 33 D CA 1.560 55.597 54.000 0.061 0.000 0.640 33 D CB -0.907 39.963 40.800 0.115 0.000 1.045 33 D HN 0.951 nan 8.370 nan 0.000 0.421 34 K N -1.747 118.634 120.400 -0.032 0.000 3.596 34 K HA -0.325 3.994 4.320 -0.001 0.000 0.295 34 K C 1.412 177.928 176.600 -0.140 0.000 1.230 34 K CA 2.007 58.251 56.287 -0.071 0.000 1.029 34 K CB -2.523 29.933 32.500 -0.074 0.000 1.303 34 K HN 0.576 nan 8.250 nan 0.000 0.442 35 I N -3.540 116.867 120.570 -0.272 0.000 3.883 35 I HA 0.235 4.405 4.170 -0.001 0.000 0.305 35 I C 1.028 176.909 176.117 -0.393 0.000 1.247 35 I CA -0.374 60.632 61.300 -0.489 0.000 1.350 35 I CB 0.466 37.855 38.000 -1.018 0.000 1.194 35 I HN 0.391 nan 8.210 nan 0.000 0.441 36 W N 2.740 124.030 121.300 -0.018 0.000 2.349 36 W HA 0.527 5.187 4.660 -0.001 0.000 0.309 36 W C -0.632 175.854 176.519 -0.055 0.000 1.083 36 W CA -1.020 56.310 57.345 -0.026 0.000 1.224 36 W CB 1.455 30.905 29.460 -0.016 0.000 1.256 36 W HN -0.334 nan 8.180 nan 0.000 0.461 37 V N 4.328 124.346 119.914 0.173 0.000 2.370 37 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 37 V C -0.151 175.822 176.094 -0.201 0.000 1.029 37 V CA -1.054 61.209 62.300 -0.062 0.000 0.870 37 V CB 0.973 32.691 31.823 -0.176 0.000 0.984 37 V HN 0.295 nan 8.190 nan 0.000 0.451 38 V N 5.294 125.086 119.914 -0.204 0.000 2.350 38 V HA 0.357 4.477 4.120 -0.001 0.000 0.276 38 V C -0.070 175.808 176.094 -0.360 0.000 1.028 38 V CA -0.566 61.594 62.300 -0.233 0.000 0.860 38 V CB 0.739 32.521 31.823 -0.070 0.000 0.990 38 V HN 0.801 nan 8.190 nan 0.000 0.453 39 H N 5.516 124.369 119.070 -0.362 0.000 2.580 39 H HA 0.549 5.104 4.556 -0.001 0.000 0.322 39 H C -0.427 174.588 175.328 -0.522 0.000 1.082 39 H CA -0.260 55.443 56.048 -0.574 0.000 1.383 39 H CB 1.500 30.448 29.762 -1.358 0.000 1.450 39 H HN 0.431 nan 8.280 nan 0.000 0.505 40 L N 1.968 123.098 121.223 -0.155 0.000 2.365 40 L HA 0.689 5.028 4.340 -0.001 0.000 0.273 40 L C -0.247 176.620 176.870 -0.004 0.000 1.000 40 L CA -0.734 54.086 54.840 -0.034 0.000 0.819 40 L CB 1.912 43.977 42.059 0.010 0.000 1.284 40 L HN 0.678 nan 8.230 nan 0.000 0.418 41 A N 3.527 126.384 122.820 0.062 0.000 2.532 41 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 41 A C -2.945 174.534 177.584 -0.175 0.000 1.058 41 A CA -1.218 50.791 52.037 -0.048 0.000 0.729 41 A CB 1.554 20.496 19.000 -0.096 0.000 1.285 41 A HN 0.316 nan 8.150 nan 0.000 0.396 42 P HA 0.269 nan 4.420 nan 0.000 0.271 42 P C 0.288 177.444 177.300 -0.240 0.000 1.216 42 P CA 0.120 62.916 63.100 -0.507 0.000 0.771 42 P CB 0.891 32.164 31.700 -0.710 0.000 0.864 43 I N 1.113 121.589 120.570 -0.157 0.000 4.288 43 I HA 0.162 4.332 4.170 -0.001 0.000 0.331 43 I C -0.084 175.978 176.117 -0.092 0.000 1.322 43 I CA 0.411 61.642 61.300 -0.114 0.000 1.149 43 I CB 0.440 38.383 38.000 -0.096 0.000 1.112 43 I HN 0.316 nan 8.210 nan 0.000 0.403 44 N N -0.544 118.107 118.700 -0.081 0.000 3.364 44 N HA 0.188 4.928 4.740 -0.001 0.000 0.294 44 N C 0.197 175.676 175.510 -0.053 0.000 1.562 44 N CA -0.436 52.582 53.050 -0.054 0.000 0.862 44 N CB 0.737 39.203 38.487 -0.034 0.000 1.691 44 N HN -0.249 nan 8.380 nan 0.000 0.572 45 E N 0.682 120.862 120.200 -0.034 0.000 2.230 45 E HA 0.006 4.356 4.350 -0.001 0.000 0.192 45 E C 1.129 177.722 176.600 -0.010 0.000 0.987 45 E CA 1.126 57.512 56.400 -0.023 0.000 0.841 45 E CB -0.028 29.664 29.700 -0.012 0.000 0.783 45 E HN 0.633 nan 8.360 nan 0.000 0.481 46 K N 1.586 121.982 120.400 -0.006 0.000 2.352 46 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 46 K C 0.954 177.565 176.600 0.018 0.000 1.038 46 K CA 0.897 57.190 56.287 0.010 0.000 1.023 46 K CB 0.115 32.621 32.500 0.010 0.000 0.840 46 K HN 0.334 nan 8.250 nan 0.000 0.519 47 E N -0.169 120.033 120.200 0.003 0.000 2.413 47 E HA 0.546 4.896 4.350 -0.001 0.000 0.277 47 E C -1.173 175.424 176.600 -0.005 0.000 0.958 47 E CA -1.029 55.380 56.400 0.015 0.000 0.779 47 E CB 1.545 31.260 29.700 0.025 0.000 1.278 47 E HN 0.136 nan 8.360 nan 0.000 0.456 48 L N 0.132 121.379 121.223 0.040 0.000 2.303 48 L HA 0.815 5.154 4.340 -0.001 0.000 0.266 48 L C -1.173 175.745 176.870 0.080 0.000 1.011 48 L CA -1.114 53.752 54.840 0.044 0.000 0.818 48 L CB 1.390 43.534 42.059 0.143 0.000 1.326 48 L HN 0.423 nan 8.230 nan 0.000 0.435 49 V N 0.742 120.715 119.914 0.098 0.000 2.555 49 V HA 0.926 5.046 4.120 -0.001 0.000 0.302 49 V C -0.348 175.883 176.094 0.229 0.000 1.038 49 V CA -0.035 62.373 62.300 0.179 0.000 0.887 49 V CB 1.589 33.486 31.823 0.122 0.000 0.991 49 V HN 1.327 nan 8.190 nan 0.000 0.434 50 A N 6.703 129.671 122.820 0.247 0.000 2.331 50 A HA 0.968 5.287 4.320 -0.001 0.000 0.320 50 A C -0.961 176.834 177.584 0.351 0.000 1.138 50 A CA -0.455 51.694 52.037 0.187 0.000 0.790 50 A CB 0.835 19.870 19.000 0.058 0.000 1.206 50 A HN 1.411 nan 8.150 nan 0.000 0.470 51 F N 0.325 120.354 119.950 0.131 0.000 2.711 51 F HA 0.866 5.392 4.527 -0.000 0.000 0.313 51 F C -0.940 174.970 175.800 0.183 0.000 1.141 51 F CA -1.213 56.897 58.000 0.184 0.000 0.941 51 F CB 1.556 40.687 39.000 0.218 0.000 1.349 51 F HN 0.789 nan 8.300 nan 0.000 0.464 52 M N 0.234 120.100 119.600 0.444 0.000 2.562 52 M HA 0.812 5.291 4.480 -0.001 0.000 0.281 52 M C -1.286 175.214 176.300 0.332 0.000 1.195 52 M CA -0.932 54.544 55.300 0.294 0.000 0.888 52 M CB 1.780 34.438 32.600 0.097 0.000 1.731 52 M HN 1.223 nan 8.290 nan 0.000 0.493 53 R N 1.095 121.783 120.500 0.314 0.000 2.390 53 R HA 0.823 5.162 4.340 -0.001 0.000 0.291 53 R C 0.360 176.826 176.300 0.276 0.000 1.070 53 R CA 0.095 56.370 56.100 0.290 0.000 1.014 53 R CB 0.427 30.881 30.300 0.257 0.000 1.007 53 R HN 1.180 nan 8.270 nan 0.000 0.466 54 A N 0.901 123.890 122.820 0.282 0.000 2.551 54 A HA 0.582 4.902 4.320 -0.001 0.000 0.252 54 A C 1.220 178.990 177.584 0.311 0.000 1.199 54 A CA 0.524 52.745 52.037 0.307 0.000 0.972 54 A CB -0.586 18.535 19.000 0.202 0.000 1.153 54 A HN 2.557 nan 8.150 nan 0.000 0.559 55 G N -1.100 107.812 108.800 0.185 0.000 2.856 55 G HA2 0.258 4.218 3.960 -0.001 0.000 0.674 55 G HA3 0.258 4.218 3.960 -0.001 0.000 0.674 55 G C 0.389 175.496 174.900 0.344 0.000 1.519 55 G CA -0.295 44.889 45.100 0.140 0.000 0.940 55 G HN 1.808 nan 8.290 nan 0.000 0.564 56 I N 1.181 121.945 120.570 0.323 0.000 3.094 56 I HA 0.517 4.686 4.170 -0.001 0.000 0.291 56 I C 1.375 177.607 176.117 0.192 0.000 1.250 56 I CA 0.459 61.916 61.300 0.262 0.000 1.401 56 I CB 0.191 38.312 38.000 0.201 0.000 1.343 56 I HN 1.779 nan 8.210 nan 0.000 0.599 57 L N 5.320 126.544 121.223 0.002 0.000 2.499 57 L HA 0.258 4.598 4.340 -0.001 0.000 0.273 57 L C 2.102 179.058 176.870 0.143 0.000 1.195 57 L CA 1.098 55.942 54.840 0.006 0.000 0.882 57 L CB 0.434 42.382 42.059 -0.185 0.000 1.133 57 L HN 1.029 nan 8.230 nan 0.000 0.483 58 T N 1.588 116.288 114.554 0.243 0.000 2.649 58 T HA -0.071 4.279 4.350 -0.001 0.000 0.268 58 T C 1.203 175.970 174.700 0.111 0.000 1.036 58 T CA 1.598 63.803 62.100 0.175 0.000 1.157 58 T CB -0.509 68.452 68.868 0.155 0.000 0.861 58 T HN 1.057 nan 8.240 nan 0.000 0.445 59 G N 0.026 108.879 108.800 0.089 0.000 4.018 59 G HA2 0.241 4.200 3.960 -0.001 0.000 0.195 59 G HA3 0.241 4.200 3.960 -0.001 0.000 0.195 59 G C -0.257 174.673 174.900 0.050 0.000 1.019 59 G CA 0.201 45.337 45.100 0.061 0.000 0.871 59 G HN 0.820 nan 8.290 nan 0.000 0.339 60 Q N -1.209 118.635 119.800 0.074 0.000 3.041 60 Q HA 0.359 4.699 4.340 -0.001 0.000 0.331 60 Q C 0.623 176.689 176.000 0.111 0.000 0.822 60 Q CA 0.408 56.249 55.803 0.063 0.000 0.881 60 Q CB 0.121 28.877 28.738 0.031 0.000 1.442 60 Q HN 1.666 nan 8.270 nan 0.000 0.483 61 S N -1.249 114.511 115.700 0.099 0.000 3.119 61 S HA -0.363 4.107 4.470 -0.001 0.000 0.298 61 S C 1.021 175.764 174.600 0.238 0.000 1.294 61 S CA 2.591 60.908 58.200 0.194 0.000 1.091 61 S CB -1.812 61.545 63.200 0.262 0.000 1.271 61 S HN 0.778 nan 8.310 nan 0.000 0.693 62 Q N 0.765 120.695 119.800 0.218 0.000 2.245 62 Q HA 0.173 4.513 4.340 -0.001 0.000 0.201 62 Q C 2.118 178.273 176.000 0.257 0.000 0.955 62 Q CA 0.930 56.859 55.803 0.210 0.000 0.870 62 Q CB -0.493 28.370 28.738 0.207 0.000 0.945 62 Q HN 0.657 nan 8.270 nan 0.000 0.461 63 L N 0.317 121.720 121.223 0.301 0.000 2.026 63 L HA -0.314 4.025 4.340 -0.001 0.000 0.231 63 L C 2.408 179.362 176.870 0.140 0.000 1.095 63 L CA 2.328 57.293 54.840 0.209 0.000 0.810 63 L CB -0.994 41.081 42.059 0.027 0.000 0.909 63 L HN 0.221 nan 8.230 nan 0.000 0.444 64 Y N -0.149 120.203 120.300 0.086 0.000 2.165 64 Y HA -0.278 4.272 4.550 -0.001 0.000 0.286 64 Y C 2.625 178.545 175.900 0.034 0.000 1.155 64 Y CA 1.557 59.687 58.100 0.051 0.000 1.164 64 Y CB -0.429 38.050 38.460 0.031 0.000 0.978 64 Y HN 0.318 nan 8.280 nan 0.000 0.513 65 D N 0.048 120.589 120.400 0.235 0.000 2.117 65 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 65 D C 2.179 178.499 176.300 0.033 0.000 0.982 65 D CA 1.435 55.495 54.000 0.099 0.000 0.828 65 D CB -0.283 40.551 40.800 0.056 0.000 0.967 65 D HN 0.365 nan 8.370 nan 0.000 0.464 66 I N 0.965 121.549 120.570 0.023 0.000 2.127 66 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 66 I C 2.323 178.453 176.117 0.022 0.000 1.075 66 I CA 0.598 61.885 61.300 -0.022 0.000 1.334 66 I CB -0.143 37.832 38.000 -0.042 0.000 1.040 66 I HN -0.014 nan 8.210 nan 0.000 0.405 67 L N 0.648 121.917 121.223 0.076 0.000 2.081 67 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 67 L C 2.582 179.478 176.870 0.043 0.000 1.080 67 L CA 1.810 56.690 54.840 0.067 0.000 0.754 67 L CB -1.265 40.844 42.059 0.084 0.000 0.893 67 L HN 0.262 nan 8.230 nan 0.000 0.433 68 R N -0.348 120.183 120.500 0.050 0.000 2.148 68 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 68 R C 1.544 177.823 176.300 -0.035 0.000 1.103 68 R CA 0.852 56.960 56.100 0.014 0.000 0.983 68 R CB -0.115 30.199 30.300 0.022 0.000 0.874 68 R HN 0.412 nan 8.270 nan 0.000 0.451 69 K N 0.115 120.489 120.400 -0.043 0.000 2.372 69 K HA 0.042 4.362 4.320 -0.001 0.000 0.200 69 K C 0.338 176.880 176.600 -0.097 0.000 1.022 69 K CA -0.102 56.136 56.287 -0.082 0.000 1.125 69 K CB 0.235 32.681 32.500 -0.089 0.000 0.855 69 K HN -0.068 nan 8.250 nan 0.000 0.524 70 N N 1.840 120.498 118.700 -0.069 0.000 3.052 70 N HA 0.112 4.851 4.740 -0.001 0.000 0.302 70 N C -0.880 174.589 175.510 -0.069 0.000 1.332 70 N CA -0.003 53.012 53.050 -0.057 0.000 1.129 70 N CB 0.066 38.550 38.487 -0.005 0.000 1.436 70 N HN 0.103 nan 8.380 nan 0.000 0.536 71 L N 0.788 121.921 121.223 -0.149 0.000 2.365 71 L HA 0.561 4.900 4.340 -0.001 0.000 0.267 71 L C 0.045 176.785 176.870 -0.216 0.000 1.033 71 L CA -1.175 53.490 54.840 -0.293 0.000 0.802 71 L CB 0.721 42.487 42.059 -0.489 0.000 1.267 71 L HN 0.181 nan 8.230 nan 0.000 0.457 72 F N -0.206 119.740 119.950 -0.007 0.000 2.378 72 F HA 0.575 5.101 4.527 -0.001 0.000 0.319 72 F C 0.236 176.027 175.800 -0.015 0.000 1.155 72 F CA -0.588 57.407 58.000 -0.007 0.000 1.157 72 F CB 0.681 39.683 39.000 0.003 0.000 1.252 72 F HN 0.248 nan 8.300 nan 0.000 0.550 73 S N 0.037 115.878 115.700 0.235 0.000 2.546 73 S HA 0.517 4.987 4.470 -0.001 0.000 0.274 73 S C -1.972 172.704 174.600 0.127 0.000 1.121 73 S CA -1.194 57.091 58.200 0.143 0.000 0.887 73 S CB 1.380 64.603 63.200 0.038 0.000 1.094 73 S HN 0.506 nan 8.310 nan 0.000 0.474 74 P HA 0.143 nan 4.420 nan 0.000 0.225 74 P C -0.336 176.988 177.300 0.040 0.000 1.148 74 P CA 0.478 63.617 63.100 0.064 0.000 0.779 74 P CB 0.020 31.753 31.700 0.056 0.000 0.780 75 L N -0.842 120.401 121.223 0.032 0.000 2.330 75 L HA 0.343 4.683 4.340 -0.001 0.000 0.271 75 L C 0.652 177.530 176.870 0.013 0.000 1.013 75 L CA -0.864 53.986 54.840 0.017 0.000 0.816 75 L CB 1.203 43.265 42.059 0.004 0.000 1.287 75 L HN -0.232 nan 8.230 nan 0.000 0.435 76 S N 0.037 115.743 115.700 0.011 0.000 2.669 76 S HA 0.597 5.067 4.470 -0.001 0.000 0.270 76 S C 0.894 175.494 174.600 -0.001 0.000 1.225 76 S CA 0.009 58.216 58.200 0.012 0.000 0.991 76 S CB 1.201 64.412 63.200 0.018 0.000 0.987 76 S HN 1.052 nan 8.310 nan 0.000 0.552 77 G N -0.469 108.330 108.800 -0.002 0.000 2.184 77 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 77 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 77 G C 0.155 175.022 174.900 -0.055 0.000 0.975 77 G CA 0.147 45.236 45.100 -0.019 0.000 0.642 77 G HN 0.782 nan 8.290 nan 0.000 0.536 78 V N 1.938 121.810 119.914 -0.071 0.000 2.788 78 V HA 0.253 4.372 4.120 -0.001 0.000 0.307 78 V C 1.187 177.157 176.094 -0.208 0.000 1.069 78 V CA -0.194 62.031 62.300 -0.124 0.000 1.173 78 V CB 0.867 32.619 31.823 -0.119 0.000 0.925 78 V HN 0.251 nan 8.190 nan 0.000 0.492 79 I N 4.903 125.330 120.570 -0.237 0.000 2.359 79 I HA 0.540 4.710 4.170 -0.001 0.000 0.294 79 I C 0.288 176.144 176.117 -0.435 0.000 0.987 79 I CA -0.270 60.844 61.300 -0.310 0.000 1.225 79 I CB 1.365 39.227 38.000 -0.230 0.000 1.366 79 I HN 0.620 nan 8.210 nan 0.000 0.466 80 R N 4.402 124.468 120.500 -0.724 0.000 2.803 80 R HA 0.658 4.998 4.340 -0.001 0.000 0.276 80 R C -1.332 174.638 176.300 -0.550 0.000 0.978 80 R CA -0.471 55.154 56.100 -0.793 0.000 0.939 80 R CB 2.087 31.510 30.300 -1.463 0.000 1.179 80 R HN 0.593 nan 8.270 nan 0.000 0.472 81 C N 0.738 119.936 119.300 -0.170 0.000 2.455 81 C HA 0.909 5.368 4.460 -0.001 0.000 0.320 81 C C 0.270 175.488 174.990 0.380 0.000 1.226 81 C CA -0.789 58.301 59.018 0.121 0.000 1.569 81 C CB 1.312 29.036 27.740 -0.027 0.000 2.200 81 C HN 0.878 nan 8.230 nan 0.000 0.491 82 A N 2.280 125.401 122.820 0.503 0.000 2.435 82 A HA 0.955 5.274 4.320 -0.001 0.000 0.296 82 A C -1.167 176.584 177.584 0.279 0.000 1.147 82 A CA -0.585 51.677 52.037 0.375 0.000 0.775 82 A CB 0.738 19.915 19.000 0.294 0.000 1.340 82 A HN 0.847 nan 8.150 nan 0.000 0.427 83 L N 0.917 122.150 121.223 0.017 0.000 2.309 83 L HA 0.334 4.674 4.340 -0.001 0.000 0.282 83 L C -0.277 176.560 176.870 -0.055 0.000 1.036 83 L CA -0.887 53.867 54.840 -0.143 0.000 0.806 83 L CB 1.123 42.990 42.059 -0.319 0.000 1.220 83 L HN 0.656 nan 8.230 nan 0.000 0.429 84 D N 1.901 122.278 120.400 -0.039 0.000 2.515 84 D HA 0.029 4.668 4.640 -0.001 0.000 0.232 84 D C 1.151 177.402 176.300 -0.081 0.000 1.157 84 D CA 0.866 54.850 54.000 -0.028 0.000 0.871 84 D CB 1.074 41.862 40.800 -0.020 0.000 1.200 84 D HN 0.610 nan 8.370 nan 0.000 0.466 85 K N 2.515 122.881 120.400 -0.058 0.000 2.049 85 K HA -0.240 4.079 4.320 -0.001 0.000 0.219 85 K C 1.402 177.936 176.600 -0.109 0.000 1.056 85 K CA 2.220 58.466 56.287 -0.069 0.000 0.946 85 K CB -0.721 31.753 32.500 -0.044 0.000 0.723 85 K HN 0.618 nan 8.250 nan 0.000 0.453 86 D N 0.617 120.934 120.400 -0.139 0.000 2.676 86 D HA 0.173 4.813 4.640 -0.001 0.000 0.239 86 D C -0.675 175.341 176.300 -0.474 0.000 1.213 86 D CA 0.077 53.925 54.000 -0.253 0.000 0.835 86 D CB -0.880 39.787 40.800 -0.221 0.000 1.009 86 D HN 0.433 nan 8.370 nan 0.000 0.479 87 D N 0.055 120.260 120.400 -0.324 0.000 2.955 87 D HA -0.226 4.414 4.640 -0.001 0.000 0.226 87 D C -0.386 175.722 176.300 -0.321 0.000 1.178 87 D CA 0.760 54.568 54.000 -0.320 0.000 0.808 87 D CB -0.832 39.815 40.800 -0.256 0.000 1.099 87 D HN 0.469 nan 8.370 nan 0.000 0.421 88 H N -0.886 118.113 119.070 -0.119 0.000 2.610 88 H HA 0.245 4.800 4.556 -0.001 0.000 0.336 88 H C 0.430 175.715 175.328 -0.072 0.000 1.087 88 H CA -0.439 55.575 56.048 -0.057 0.000 1.405 88 H CB 0.113 29.916 29.762 0.067 0.000 1.460 88 H HN 0.136 nan 8.280 nan 0.000 0.538 89 W N 2.849 124.274 121.300 0.208 0.000 2.257 89 W HA 0.146 4.806 4.660 -0.001 0.000 0.337 89 W C 0.343 176.965 176.519 0.171 0.000 1.321 89 W CA -0.027 57.407 57.345 0.149 0.000 1.267 89 W CB 0.308 29.831 29.460 0.106 0.000 1.187 89 W HN 0.279 nan 8.180 nan 0.000 0.565 90 L N 5.060 126.575 121.223 0.486 0.000 2.356 90 L HA 0.541 4.880 4.340 -0.001 0.000 0.277 90 L C -0.704 176.418 176.870 0.421 0.000 0.996 90 L CA -0.606 54.473 54.840 0.398 0.000 0.822 90 L CB 0.692 42.943 42.059 0.320 0.000 1.256 90 L HN 0.290 nan 8.230 nan 0.000 0.413 91 L N 4.675 126.105 121.223 0.345 0.000 2.333 91 L HA 0.701 5.041 4.340 -0.001 0.000 0.269 91 L C -1.067 176.005 176.870 0.337 0.000 1.010 91 L CA -0.673 54.297 54.840 0.217 0.000 0.818 91 L CB 1.887 43.977 42.059 0.052 0.000 1.306 91 L HN 0.672 nan 8.230 nan 0.000 0.430 92 W N 0.612 121.961 121.300 0.081 0.000 3.059 92 W HA 0.658 5.318 4.660 -0.001 0.000 0.329 92 W C -1.853 174.700 176.519 0.056 0.000 1.246 92 W CA -0.751 56.657 57.345 0.107 0.000 1.190 92 W CB 1.461 30.965 29.460 0.074 0.000 1.423 92 W HN 0.489 nan 8.180 nan 0.000 0.571 93 S N 0.426 116.306 115.700 0.300 0.000 2.569 93 S HA 0.522 4.992 4.470 -0.001 0.000 0.280 93 S C -1.562 173.232 174.600 0.323 0.000 1.111 93 S CA -0.409 57.874 58.200 0.138 0.000 0.887 93 S CB 2.485 65.701 63.200 0.028 0.000 1.095 93 S HN 0.490 nan 8.310 nan 0.000 0.476 94 Q N 2.127 122.094 119.800 0.278 0.000 2.347 94 Q HA 0.770 5.109 4.340 -0.001 0.000 0.271 94 Q C -1.968 174.117 176.000 0.143 0.000 1.064 94 Q CA -0.618 55.331 55.803 0.243 0.000 0.800 94 Q CB 1.472 30.387 28.738 0.296 0.000 1.304 94 Q HN 0.678 nan 8.270 nan 0.000 0.438 95 L N 2.244 123.528 121.223 0.102 0.000 2.434 95 L HA 0.453 4.793 4.340 -0.001 0.000 0.260 95 L C -0.585 176.321 176.870 0.061 0.000 0.983 95 L CA -0.930 53.952 54.840 0.071 0.000 0.820 95 L CB 2.119 44.212 42.059 0.056 0.000 1.361 95 L HN 0.602 nan 8.230 nan 0.000 0.410 96 N N 2.322 121.052 118.700 0.050 0.000 2.442 96 N HA 0.193 4.933 4.740 -0.001 0.000 0.265 96 N C 0.692 176.231 175.510 0.049 0.000 1.138 96 N CA 0.155 53.231 53.050 0.045 0.000 0.956 96 N CB 1.194 39.703 38.487 0.036 0.000 1.067 96 N HN 0.640 nan 8.380 nan 0.000 0.474 97 I N 2.847 123.452 120.570 0.059 0.000 2.676 97 I HA -0.154 4.016 4.170 -0.001 0.000 0.259 97 I C 2.098 178.251 176.117 0.059 0.000 1.194 97 I CA 0.531 61.877 61.300 0.077 0.000 1.473 97 I CB -0.131 37.935 38.000 0.109 0.000 1.096 97 I HN 0.647 nan 8.210 nan 0.000 0.443 98 N N 0.423 119.151 118.700 0.047 0.000 2.405 98 N HA -0.105 4.635 4.740 -0.001 0.000 0.175 98 N C 0.756 176.284 175.510 0.031 0.000 1.051 98 N CA 0.601 53.674 53.050 0.038 0.000 0.899 98 N CB 0.326 38.832 38.487 0.032 0.000 1.000 98 N HN 0.206 nan 8.380 nan 0.000 0.451 99 D N 0.022 120.440 120.400 0.031 0.000 2.340 99 D HA 0.057 4.697 4.640 -0.001 0.000 0.220 99 D C -0.287 176.029 176.300 0.027 0.000 1.039 99 D CA 0.600 54.616 54.000 0.027 0.000 0.866 99 D CB 0.534 41.350 40.800 0.026 0.000 0.913 99 D HN 0.050 nan 8.370 nan 0.000 0.523 100 T N 0.454 115.025 114.554 0.029 0.000 2.815 100 T HA 0.328 4.678 4.350 -0.001 0.000 0.289 100 T C 0.259 174.977 174.700 0.029 0.000 1.000 100 T CA -0.726 61.390 62.100 0.028 0.000 0.958 100 T CB 1.675 70.558 68.868 0.026 0.000 0.944 100 T HN -0.038 nan 8.240 nan 0.000 0.442 101 S N 2.205 117.925 115.700 0.034 0.000 2.669 101 S HA 0.519 4.989 4.470 -0.001 0.000 0.270 101 S C 1.786 176.425 174.600 0.066 0.000 1.225 101 S CA -0.291 57.934 58.200 0.042 0.000 0.991 101 S CB 0.945 64.168 63.200 0.038 0.000 0.987 101 S HN 0.738 nan 8.310 nan 0.000 0.552 102 G N 0.160 109.011 108.800 0.085 0.000 2.432 102 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 102 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 102 G C 1.428 176.446 174.900 0.197 0.000 1.135 102 G CA 1.222 46.422 45.100 0.167 0.000 0.767 102 G HN 0.960 nan 8.290 nan 0.000 0.550 103 T N -1.061 113.557 114.554 0.107 0.000 2.985 103 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 103 T C 2.204 176.955 174.700 0.086 0.000 1.076 103 T CA 1.378 63.530 62.100 0.087 0.000 1.135 103 T CB -0.214 68.680 68.868 0.043 0.000 0.890 103 T HN 0.407 nan 8.240 nan 0.000 0.480 104 Q N 0.335 120.178 119.800 0.071 0.000 2.079 104 Q HA 0.049 4.388 4.340 -0.001 0.000 0.200 104 Q C 2.407 178.446 176.000 0.065 0.000 0.974 104 Q CA 1.211 57.046 55.803 0.053 0.000 0.840 104 Q CB -0.354 28.405 28.738 0.035 0.000 0.898 104 Q HN 0.474 nan 8.270 nan 0.000 0.430 105 L N 0.416 121.687 121.223 0.080 0.000 2.012 105 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 105 L C 2.409 179.379 176.870 0.165 0.000 1.073 105 L CA 1.215 56.076 54.840 0.034 0.000 0.748 105 L CB -0.475 41.512 42.059 -0.119 0.000 0.891 105 L HN 0.222 nan 8.230 nan 0.000 0.431 106 A N -1.351 121.689 122.820 0.367 0.000 1.940 106 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 106 A C 2.456 180.130 177.584 0.151 0.000 1.176 106 A CA 2.044 54.286 52.037 0.343 0.000 0.631 106 A CB -0.788 18.321 19.000 0.181 0.000 0.814 106 A HN 0.476 nan 8.150 nan 0.000 0.446 107 S N -0.810 114.951 115.700 0.101 0.000 2.370 107 S HA -0.138 4.332 4.470 -0.001 0.000 0.226 107 S C 1.867 176.485 174.600 0.031 0.000 1.033 107 S CA 1.677 59.906 58.200 0.048 0.000 1.011 107 S CB -0.409 62.812 63.200 0.036 0.000 0.852 107 S HN 0.323 nan 8.310 nan 0.000 0.457 108 V N 2.062 121.996 119.914 0.034 0.000 2.453 108 V HA -0.059 4.060 4.120 -0.001 0.000 0.247 108 V C 2.254 178.348 176.094 -0.000 0.000 1.048 108 V CA 1.311 63.613 62.300 0.002 0.000 1.049 108 V CB -0.537 31.284 31.823 -0.003 0.000 0.672 108 V HN 0.487 nan 8.190 nan 0.000 0.457 109 L N -0.410 120.834 121.223 0.035 0.000 2.131 109 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 109 L C 2.539 179.401 176.870 -0.013 0.000 1.092 109 L CA 1.777 56.634 54.840 0.028 0.000 0.759 109 L CB -1.172 40.956 42.059 0.115 0.000 0.903 109 L HN 0.376 nan 8.230 nan 0.000 0.435 110 T N -0.618 113.937 114.554 0.002 0.000 2.701 110 T HA -0.127 4.223 4.350 -0.001 0.000 0.263 110 T C 2.117 176.779 174.700 -0.062 0.000 1.040 110 T CA 1.644 63.729 62.100 -0.026 0.000 1.147 110 T CB -0.080 68.785 68.868 -0.005 0.000 0.865 110 T HN 0.288 nan 8.240 nan 0.000 0.426 111 S N 1.401 117.068 115.700 -0.055 0.000 2.419 111 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 111 S C 1.843 176.369 174.600 -0.124 0.000 1.019 111 S CA 0.486 58.635 58.200 -0.085 0.000 0.982 111 S CB -0.389 62.765 63.200 -0.076 0.000 0.789 111 S HN 0.122 nan 8.310 nan 0.000 0.490 112 L N 1.672 122.824 121.223 -0.117 0.000 1.988 112 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 112 L C 2.363 179.080 176.870 -0.255 0.000 1.071 112 L CA 1.520 56.271 54.840 -0.149 0.000 0.744 112 L CB -1.246 40.755 42.059 -0.095 0.000 0.893 112 L HN 0.155 nan 8.230 nan 0.000 0.433 113 V N 0.170 119.906 119.914 -0.297 0.000 2.469 113 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 113 V C 2.257 178.122 176.094 -0.382 0.000 1.064 113 V CA 1.681 63.675 62.300 -0.509 0.000 1.066 113 V CB -0.777 30.793 31.823 -0.421 0.000 0.667 113 V HN 0.438 nan 8.190 nan 0.000 0.461 114 D N -0.006 120.263 120.400 -0.218 0.000 2.092 114 D HA -0.179 4.460 4.640 -0.001 0.000 0.193 114 D C 2.214 178.403 176.300 -0.185 0.000 0.994 114 D CA 1.180 55.085 54.000 -0.160 0.000 0.828 114 D CB -0.290 40.447 40.800 -0.106 0.000 0.963 114 D HN 0.269 nan 8.370 nan 0.000 0.450 115 K N 0.729 121.004 120.400 -0.209 0.000 2.097 115 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 115 K C 1.952 178.396 176.600 -0.260 0.000 1.049 115 K CA 0.901 57.055 56.287 -0.222 0.000 0.933 115 K CB -0.178 32.187 32.500 -0.224 0.000 0.717 115 K HN 0.052 nan 8.250 nan 0.000 0.442 116 A N 0.488 123.103 122.820 -0.341 0.000 1.969 116 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 116 A C 2.355 179.809 177.584 -0.216 0.000 1.169 116 A CA 1.208 53.025 52.037 -0.366 0.000 0.635 116 A CB -0.370 18.184 19.000 -0.744 0.000 0.810 116 A HN 0.105 nan 8.150 nan 0.000 0.445 117 V N -0.468 119.334 119.914 -0.187 0.000 2.323 117 V HA -0.188 3.932 4.120 -0.001 0.000 0.244 117 V C 2.750 178.856 176.094 0.022 0.000 1.041 117 V CA 2.471 64.798 62.300 0.045 0.000 1.025 117 V CB -0.915 30.948 31.823 0.067 0.000 0.656 117 V HN 0.602 nan 8.190 nan 0.000 0.451 118 T N 0.468 114.991 114.554 -0.053 0.000 2.833 118 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 118 T C 1.765 176.423 174.700 -0.071 0.000 1.054 118 T CA 1.418 63.483 62.100 -0.059 0.000 1.135 118 T CB -0.246 68.564 68.868 -0.097 0.000 0.869 118 T HN 0.300 nan 8.240 nan 0.000 0.466 119 L N 0.498 121.647 121.223 -0.123 0.000 2.313 119 L HA 0.089 4.429 4.340 -0.001 0.000 0.214 119 L C 1.316 178.215 176.870 0.048 0.000 1.119 119 L CA 0.360 55.123 54.840 -0.127 0.000 0.809 119 L CB -0.176 41.637 42.059 -0.411 0.000 0.933 119 L HN 0.105 nan 8.230 nan 0.000 0.449 120 S N 0.000 115.757 115.700 0.095 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.308 58.200 0.179 0.000 1.107 120 S CB 0.000 63.373 63.200 0.288 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517