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 1jzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 0.982 121.194 120.200 0.020 0.000 2.001 2 E HA 0.406 4.748 4.350 -0.014 0.000 0.279 2 E C -0.233 176.390 176.600 0.038 0.000 1.045 2 E CA -0.467 55.935 56.400 0.004 0.000 0.833 2 E CB 0.309 30.015 29.700 0.010 0.000 1.077 2 E HN 0.603 nan 8.360 nan 0.000 0.397 3 c N 3.927 122.497 118.600 -0.050 0.000 2.435 3 c HA 0.267 4.829 4.570 -0.014 0.000 0.326 3 c C 0.104 173.835 174.090 -0.597 0.000 1.328 3 c CA -0.335 55.937 56.329 -0.094 0.000 1.741 3 c CB -2.196 40.273 42.510 -0.068 0.000 1.998 3 c HN 0.586 nan 8.230 nan 0.000 0.585 4 S N -1.072 114.239 115.700 -0.648 0.000 2.588 4 S HA 0.772 5.234 4.470 -0.014 0.000 0.269 4 S C -1.464 172.798 174.600 -0.564 0.000 1.157 4 S CA -0.594 57.073 58.200 -0.887 0.000 0.824 4 S CB 1.821 64.707 63.200 -0.524 0.000 1.126 4 S HN 0.197 nan 8.310 nan 0.000 0.464 5 V N 0.969 120.564 119.914 -0.531 0.000 2.851 5 V HA 0.555 4.667 4.120 -0.014 0.000 0.307 5 V C -2.081 173.833 176.094 -0.300 0.000 1.129 5 V CA -0.575 61.555 62.300 -0.283 0.000 0.932 5 V CB 2.169 33.914 31.823 -0.131 0.000 1.024 5 V HN 1.052 nan 8.190 nan 0.000 0.426 6 D N 5.424 125.700 120.400 -0.207 0.000 2.280 6 D HA 0.547 5.179 4.640 -0.014 0.000 0.236 6 D C -0.475 175.731 176.300 -0.157 0.000 1.082 6 D CA 0.348 54.241 54.000 -0.178 0.000 0.834 6 D CB 2.185 42.914 40.800 -0.118 0.000 1.100 6 D HN 0.595 nan 8.370 nan 0.000 0.486 7 I N 1.119 121.584 120.570 -0.175 0.000 2.608 7 I HA 0.253 4.415 4.170 -0.014 0.000 0.295 7 I C -1.106 175.008 176.117 -0.004 0.000 1.049 7 I CA -0.542 60.682 61.300 -0.125 0.000 1.063 7 I CB 1.658 39.484 38.000 -0.289 0.000 1.248 7 I HN 0.111 nan 8.210 nan 0.000 0.424 8 Q N 4.333 124.181 119.800 0.080 0.000 2.365 8 Q HA 0.663 4.994 4.340 -0.014 0.000 0.269 8 Q C -0.755 175.352 176.000 0.179 0.000 1.061 8 Q CA -0.956 54.913 55.803 0.111 0.000 0.816 8 Q CB 2.327 31.103 28.738 0.064 0.000 1.325 8 Q HN 0.802 nan 8.270 nan 0.000 0.446 9 G N 1.631 110.470 108.800 0.064 0.000 2.544 9 G HA2 0.506 4.458 3.960 -0.014 0.000 0.313 9 G HA3 0.506 4.458 3.960 -0.014 0.000 0.313 9 G C -0.912 173.795 174.900 -0.321 0.000 1.316 9 G CA -0.410 44.542 45.100 -0.247 0.000 0.944 9 G HN 0.641 nan 8.290 nan 0.000 0.489 10 N N 0.174 118.705 118.700 -0.281 0.000 3.100 10 N HA 0.335 5.067 4.740 -0.014 0.000 0.344 10 N C 0.061 175.568 175.510 -0.006 0.000 1.413 10 N CA -0.926 52.040 53.050 -0.140 0.000 0.752 10 N CB 0.821 39.281 38.487 -0.046 0.000 1.519 10 N HN 0.125 nan 8.380 nan 0.000 0.620 11 D N -1.015 119.418 120.400 0.055 0.000 2.348 11 D HA -0.034 4.598 4.640 -0.014 0.000 0.216 11 D C 0.447 176.740 176.300 -0.011 0.000 0.970 11 D CA 0.946 54.980 54.000 0.057 0.000 0.889 11 D CB -0.040 40.800 40.800 0.066 0.000 0.912 11 D HN 0.469 nan 8.370 nan 0.000 0.524 12 Q N -0.301 119.476 119.800 -0.039 0.000 2.322 12 Q HA 0.236 4.568 4.340 -0.014 0.000 0.203 12 Q C 0.621 176.546 176.000 -0.124 0.000 0.923 12 Q CA -0.203 55.563 55.803 -0.062 0.000 0.949 12 Q CB -0.082 28.629 28.738 -0.044 0.000 1.039 12 Q HN 0.140 nan 8.270 nan 0.000 0.496 13 M N 0.330 119.819 119.600 -0.185 0.000 2.297 13 M HA -0.329 4.143 4.480 -0.014 0.000 0.200 13 M C -1.463 174.623 176.300 -0.357 0.000 0.414 13 M CA 0.717 55.806 55.300 -0.352 0.000 0.449 13 M CB -0.688 31.683 32.600 -0.381 0.000 1.436 13 M HN 0.233 nan 8.290 nan 0.000 0.912 14 Q N -0.070 119.528 119.800 -0.336 0.000 2.359 14 Q HA 0.601 4.933 4.340 -0.014 0.000 0.274 14 Q C -1.118 174.753 176.000 -0.216 0.000 1.074 14 Q CA -0.786 54.877 55.803 -0.234 0.000 0.810 14 Q CB 1.834 30.520 28.738 -0.087 0.000 1.342 14 Q HN 0.278 nan 8.270 nan 0.000 0.427 15 F N 1.630 121.551 119.950 -0.048 0.000 2.380 15 F HA 0.189 4.708 4.527 -0.013 0.000 0.321 15 F C 1.396 177.223 175.800 0.045 0.000 1.103 15 F CA -0.764 57.249 58.000 0.022 0.000 1.067 15 F CB 0.670 39.796 39.000 0.211 0.000 1.265 15 F HN 0.567 nan 8.300 nan 0.000 0.517 16 N N -0.515 118.347 118.700 0.271 0.000 2.295 16 N HA 0.043 4.775 4.740 -0.014 0.000 0.221 16 N C -0.381 175.214 175.510 0.142 0.000 1.129 16 N CA 0.134 53.276 53.050 0.152 0.000 0.836 16 N CB 0.436 38.976 38.487 0.089 0.000 1.040 16 N HN 0.493 nan 8.380 nan 0.000 0.494 17 T N -0.808 113.873 114.554 0.212 0.000 2.982 17 T HA 0.325 4.667 4.350 -0.014 0.000 0.321 17 T C -0.697 174.223 174.700 0.367 0.000 1.229 17 T CA -0.630 61.596 62.100 0.209 0.000 1.044 17 T CB 0.935 69.877 68.868 0.124 0.000 1.184 17 T HN -0.023 nan 8.240 nan 0.000 0.477 18 N N 1.512 120.388 118.700 0.292 0.000 2.220 18 N HA 0.425 5.157 4.740 -0.014 0.000 0.195 18 N C -0.188 175.493 175.510 0.286 0.000 1.123 18 N CA 0.129 53.335 53.050 0.260 0.000 0.874 18 N CB 1.265 39.834 38.487 0.138 0.000 0.995 18 N HN 0.792 nan 8.380 nan 0.000 0.498 19 A N 0.476 123.504 122.820 0.348 0.000 2.540 19 A HA 0.678 4.990 4.320 -0.014 0.000 0.297 19 A C -1.333 176.413 177.584 0.269 0.000 1.056 19 A CA -0.516 51.712 52.037 0.318 0.000 0.700 19 A CB 1.108 20.213 19.000 0.174 0.000 1.280 19 A HN 0.030 nan 8.150 nan 0.000 0.398 20 I N 1.509 122.244 120.570 0.274 0.000 2.498 20 I HA 0.457 4.619 4.170 -0.014 0.000 0.290 20 I C -0.348 175.814 176.117 0.076 0.000 1.032 20 I CA -0.399 60.983 61.300 0.137 0.000 1.073 20 I CB 2.649 40.705 38.000 0.092 0.000 1.251 20 I HN 0.583 nan 8.210 nan 0.000 0.426 21 T N 5.399 119.968 114.554 0.025 0.000 2.779 21 T HA 0.424 4.766 4.350 -0.014 0.000 0.280 21 T C -0.319 174.309 174.700 -0.119 0.000 0.987 21 T CA -0.420 61.672 62.100 -0.013 0.000 0.966 21 T CB 1.649 70.531 68.868 0.024 0.000 0.933 21 T HN 0.154 nan 8.240 nan 0.000 0.442 22 V N 4.219 124.006 119.914 -0.211 0.000 2.350 22 V HA 0.241 4.353 4.120 -0.014 0.000 0.276 22 V C 0.407 176.434 176.094 -0.112 0.000 1.028 22 V CA -0.922 61.170 62.300 -0.346 0.000 0.860 22 V CB 1.356 32.860 31.823 -0.530 0.000 0.990 22 V HN 0.829 nan 8.190 nan 0.000 0.453 23 D N 4.160 124.541 120.400 -0.031 0.000 2.390 23 D HA 0.074 4.705 4.640 -0.014 0.000 0.249 23 D C 1.098 177.399 176.300 0.001 0.000 1.144 23 D CA -0.026 53.976 54.000 0.004 0.000 0.880 23 D CB 1.153 41.970 40.800 0.029 0.000 1.182 23 D HN 0.459 nan 8.370 nan 0.000 0.451 24 K N 1.452 121.855 120.400 0.005 0.000 2.281 24 K HA -0.093 4.219 4.320 -0.014 0.000 0.203 24 K C 1.821 178.427 176.600 0.009 0.000 1.046 24 K CA 0.713 57.005 56.287 0.009 0.000 0.938 24 K CB 0.162 32.670 32.500 0.015 0.000 0.737 24 K HN 0.282 nan 8.250 nan 0.000 0.458 25 S N 0.537 116.243 115.700 0.010 0.000 2.447 25 S HA -0.056 4.406 4.470 -0.014 0.000 0.233 25 S C 0.893 175.496 174.600 0.006 0.000 1.006 25 S CA 0.308 58.513 58.200 0.008 0.000 0.957 25 S CB -0.118 63.086 63.200 0.007 0.000 0.773 25 S HN 0.307 nan 8.310 nan 0.000 0.507 26 c N 2.662 121.270 118.600 0.012 0.000 2.632 26 c HA 0.211 4.773 4.570 -0.014 0.000 0.415 26 c C 1.685 175.772 174.090 -0.004 0.000 1.332 26 c CA -0.483 55.853 56.329 0.011 0.000 1.874 26 c CB 0.106 42.649 42.510 0.055 0.000 2.596 26 c HN 0.495 nan 8.230 nan 0.000 0.590 27 K N 0.689 121.078 120.400 -0.019 0.000 2.202 27 K HA 0.042 4.353 4.320 -0.014 0.000 0.201 27 K C 0.424 176.998 176.600 -0.044 0.000 1.051 27 K CA 0.906 57.180 56.287 -0.022 0.000 0.977 27 K CB 0.131 32.618 32.500 -0.021 0.000 0.792 27 K HN 0.645 nan 8.250 nan 0.000 0.469 28 Q N -1.005 118.750 119.800 -0.075 0.000 2.451 28 Q HA 0.468 4.800 4.340 -0.014 0.000 0.281 28 Q C -1.720 174.172 176.000 -0.179 0.000 1.099 28 Q CA -0.656 55.059 55.803 -0.146 0.000 0.806 28 Q CB 2.130 30.785 28.738 -0.138 0.000 1.419 28 Q HN -0.015 nan 8.270 nan 0.000 0.427 29 F N -0.144 119.449 119.950 -0.595 0.000 2.569 29 F HA 0.683 5.201 4.527 -0.015 0.000 0.312 29 F C -1.029 174.388 175.800 -0.638 0.000 1.109 29 F CA -0.257 57.360 58.000 -0.640 0.000 0.919 29 F CB 2.106 40.618 39.000 -0.813 0.000 1.211 29 F HN 0.399 nan 8.300 nan 0.000 0.446 30 T N 4.942 118.895 114.554 -1.001 0.000 2.824 30 T HA 0.613 4.955 4.350 -0.014 0.000 0.282 30 T C -1.252 172.997 174.700 -0.752 0.000 0.993 30 T CA -0.588 61.117 62.100 -0.659 0.000 0.967 30 T CB 1.719 70.303 68.868 -0.472 0.000 0.960 30 T HN 0.329 nan 8.240 nan 0.000 0.441 31 V N 4.418 124.014 119.914 -0.530 0.000 2.409 31 V HA 0.438 4.550 4.120 -0.014 0.000 0.291 31 V C -0.427 175.399 176.094 -0.447 0.000 1.020 31 V CA -1.024 60.891 62.300 -0.641 0.000 0.848 31 V CB 1.541 32.678 31.823 -1.142 0.000 0.990 31 V HN 0.787 nan 8.190 nan 0.000 0.430 32 N N 4.687 123.161 118.700 -0.376 0.000 2.558 32 N HA 0.397 5.129 4.740 -0.014 0.000 0.242 32 N C -0.847 174.551 175.510 -0.187 0.000 0.979 32 N CA -0.399 52.511 53.050 -0.233 0.000 0.931 32 N CB 2.237 40.611 38.487 -0.189 0.000 1.122 32 N HN 0.514 nan 8.380 nan 0.000 0.508 33 L N 2.156 123.306 121.223 -0.121 0.000 2.334 33 L HA 0.520 4.852 4.340 -0.014 0.000 0.277 33 L C 0.164 177.066 176.870 0.053 0.000 1.075 33 L CA -0.055 54.774 54.840 -0.018 0.000 0.804 33 L CB 1.059 43.166 42.059 0.079 0.000 1.174 33 L HN 0.549 nan 8.230 nan 0.000 0.438 34 S N 2.550 118.305 115.700 0.091 0.000 2.618 34 S HA 0.518 4.980 4.470 -0.014 0.000 0.277 34 S C -1.087 173.630 174.600 0.195 0.000 1.138 34 S CA -0.742 57.531 58.200 0.123 0.000 0.844 34 S CB 1.454 64.698 63.200 0.073 0.000 1.127 34 S HN 0.756 nan 8.310 nan 0.000 0.474 35 H N 2.301 121.435 119.070 0.107 0.000 2.866 35 H HA 0.436 4.986 4.556 -0.010 0.000 0.287 35 H C -2.427 172.949 175.328 0.079 0.000 1.106 35 H CA -2.085 54.039 56.048 0.127 0.000 1.396 35 H CB 1.812 31.647 29.762 0.123 0.000 1.469 35 H HN 0.494 nan 8.280 nan 0.000 0.500 36 P HA 0.096 nan 4.420 nan 0.000 0.253 36 P C 0.811 178.237 177.300 0.209 0.000 1.260 36 P CA 0.108 63.316 63.100 0.181 0.000 0.800 36 P CB 0.377 32.136 31.700 0.099 0.000 1.162 37 G N 0.687 109.740 108.800 0.421 0.000 2.563 37 G HA2 0.091 4.043 3.960 -0.014 0.000 0.283 37 G HA3 0.091 4.043 3.960 -0.014 0.000 0.283 37 G C 0.478 175.453 174.900 0.125 0.000 1.309 37 G CA -0.415 44.864 45.100 0.298 0.000 1.022 37 G HN 0.063 nan 8.290 nan 0.000 0.501 38 N N -1.696 117.043 118.700 0.064 0.000 2.294 38 N HA 0.167 4.899 4.740 -0.014 0.000 0.186 38 N C 0.450 175.929 175.510 -0.051 0.000 1.107 38 N CA -0.271 52.776 53.050 -0.005 0.000 0.884 38 N CB 0.336 38.828 38.487 0.009 0.000 1.030 38 N HN 0.216 nan 8.380 nan 0.000 0.482 39 L N 2.746 123.943 121.223 -0.044 0.000 2.397 39 L HA 0.296 4.628 4.340 -0.014 0.000 0.271 39 L C -1.943 174.824 176.870 -0.172 0.000 1.148 39 L CA -1.725 53.071 54.840 -0.073 0.000 0.825 39 L CB 0.331 42.371 42.059 -0.030 0.000 1.117 39 L HN -0.057 nan 8.230 nan 0.000 0.456 40 P HA 0.064 nan 4.420 nan 0.000 0.274 40 P C -0.344 176.889 177.300 -0.111 0.000 1.246 40 P CA -0.613 62.419 63.100 -0.115 0.000 0.795 40 P CB 0.611 32.283 31.700 -0.047 0.000 1.006 41 K N 1.186 121.544 120.400 -0.069 0.000 2.362 41 K HA -0.172 4.140 4.320 -0.014 0.000 0.200 41 K C 1.207 177.879 176.600 0.120 0.000 1.046 41 K CA 1.996 58.278 56.287 -0.008 0.000 0.952 41 K CB -0.880 31.655 32.500 0.059 0.000 0.753 41 K HN 0.423 nan 8.250 nan 0.000 0.466 42 N N 0.091 118.871 118.700 0.133 0.000 2.457 42 N HA -0.088 4.644 4.740 -0.014 0.000 0.180 42 N C 1.085 176.785 175.510 0.317 0.000 1.050 42 N CA 0.643 53.846 53.050 0.256 0.000 0.906 42 N CB 0.411 38.989 38.487 0.151 0.000 0.968 42 N HN 0.047 nan 8.380 nan 0.000 0.445 43 V N -1.109 118.868 119.914 0.105 0.000 3.359 43 V HA 0.268 4.380 4.120 -0.014 0.000 0.245 43 V C 0.641 176.589 176.094 -0.244 0.000 1.247 43 V CA 0.338 62.677 62.300 0.065 0.000 1.145 43 V CB 0.367 32.214 31.823 0.041 0.000 0.906 43 V HN 0.333 nan 8.190 nan 0.000 0.464 44 M N 1.337 120.704 119.600 -0.388 0.000 3.637 44 M HA 0.563 5.035 4.480 -0.014 0.000 0.452 44 M C 0.270 176.185 176.300 -0.642 0.000 1.718 44 M CA -0.374 54.641 55.300 -0.475 0.000 0.690 44 M CB 0.337 32.838 32.600 -0.164 0.000 1.448 44 M HN 0.159 nan 8.290 nan 0.000 0.524 45 G N 0.538 108.875 108.800 -0.772 0.000 2.483 45 G HA2 0.463 4.415 3.960 -0.014 0.000 0.248 45 G HA3 0.463 4.415 3.960 -0.014 0.000 0.248 45 G C -0.947 173.805 174.900 -0.247 0.000 1.248 45 G CA -0.085 44.831 45.100 -0.308 0.000 0.838 45 G HN 0.592 nan 8.290 nan 0.000 0.566 46 H N 0.564 119.773 119.070 0.231 0.000 2.717 46 H HA 0.384 4.933 4.556 -0.012 0.000 0.366 46 H C -0.295 175.226 175.328 0.321 0.000 1.132 46 H CA -0.896 55.300 56.048 0.246 0.000 1.180 46 H CB 2.288 32.133 29.762 0.138 0.000 1.678 46 H HN 0.694 nan 8.280 nan 0.000 0.537 47 N N 0.407 119.411 118.700 0.506 0.000 2.509 47 N HA 0.222 4.954 4.740 -0.014 0.000 0.280 47 N C -1.514 174.331 175.510 0.557 0.000 1.306 47 N CA -0.979 52.347 53.050 0.461 0.000 0.782 47 N CB 1.762 40.469 38.487 0.367 0.000 1.493 47 N HN 0.607 nan 8.380 nan 0.000 0.498 48 W N 1.334 122.794 121.300 0.265 0.000 2.362 48 W HA 0.665 5.317 4.660 -0.014 0.000 0.316 48 W C -1.797 174.748 176.519 0.044 0.000 1.024 48 W CA -0.552 56.886 57.345 0.154 0.000 1.270 48 W CB 0.917 30.377 29.460 0.000 0.000 1.273 48 W HN 0.344 nan 8.180 nan 0.000 0.424 49 V N 7.578 127.173 119.914 -0.532 0.000 2.555 49 V HA 0.495 4.607 4.120 -0.014 0.000 0.302 49 V C -0.854 174.499 176.094 -1.235 0.000 1.038 49 V CA -1.060 60.828 62.300 -0.688 0.000 0.887 49 V CB 1.471 32.922 31.823 -0.620 0.000 0.991 49 V HN 0.398 nan 8.190 nan 0.000 0.434 50 L N 4.735 125.453 121.223 -0.843 0.000 2.341 50 L HA 0.929 5.261 4.340 -0.014 0.000 0.278 50 L C -0.036 176.672 176.870 -0.270 0.000 1.005 50 L CA 0.532 54.969 54.840 -0.670 0.000 0.818 50 L CB 1.920 43.585 42.059 -0.656 0.000 1.259 50 L HN 0.942 nan 8.230 nan 0.000 0.418 51 S N 0.977 116.664 115.700 -0.021 0.000 2.656 51 S HA 0.685 5.146 4.470 -0.014 0.000 0.273 51 S C -0.434 174.324 174.600 0.263 0.000 1.168 51 S CA -0.204 58.090 58.200 0.156 0.000 0.817 51 S CB 0.954 64.313 63.200 0.265 0.000 1.146 51 S HN 0.887 nan 8.310 nan 0.000 0.475 52 T N -0.920 113.758 114.554 0.207 0.000 2.860 52 T HA 0.584 4.926 4.350 -0.014 0.000 0.299 52 T C 1.649 176.364 174.700 0.025 0.000 1.045 52 T CA -0.187 61.948 62.100 0.059 0.000 1.071 52 T CB 0.472 69.314 68.868 -0.044 0.000 0.985 52 T HN 1.387 nan 8.240 nan 0.000 0.537 53 A N 1.617 124.401 122.820 -0.060 0.000 1.940 53 A HA 0.139 4.451 4.320 -0.014 0.000 0.219 53 A C 2.639 180.185 177.584 -0.065 0.000 1.176 53 A CA 1.752 53.759 52.037 -0.051 0.000 0.631 53 A CB -1.492 17.461 19.000 -0.077 0.000 0.814 53 A HN 1.252 nan 8.150 nan 0.000 0.446 54 A N -0.433 122.346 122.820 -0.068 0.000 1.972 54 A HA -0.148 4.164 4.320 -0.014 0.000 0.219 54 A C 1.610 179.165 177.584 -0.048 0.000 1.169 54 A CA 1.784 53.785 52.037 -0.059 0.000 0.635 54 A CB -0.349 18.617 19.000 -0.057 0.000 0.810 54 A HN 0.433 nan 8.150 nan 0.000 0.446 55 D N -1.309 119.076 120.400 -0.025 0.000 2.350 55 D HA 0.044 4.676 4.640 -0.014 0.000 0.213 55 D C 1.656 177.933 176.300 -0.038 0.000 1.031 55 D CA 0.297 54.290 54.000 -0.011 0.000 0.861 55 D CB -0.048 40.772 40.800 0.034 0.000 0.926 55 D HN 0.547 nan 8.370 nan 0.000 0.520 56 M N 0.472 120.014 119.600 -0.096 0.000 2.073 56 M HA -0.320 4.152 4.480 -0.014 0.000 0.258 56 M C 2.125 178.198 176.300 -0.378 0.000 1.070 56 M CA 1.733 56.834 55.300 -0.331 0.000 1.103 56 M CB 0.118 32.449 32.600 -0.449 0.000 1.321 56 M HN -0.176 nan 8.290 nan 0.000 0.405 57 Q N 0.142 119.795 119.800 -0.245 0.000 2.096 57 Q HA -0.101 4.231 4.340 -0.014 0.000 0.204 57 Q C 1.829 177.748 176.000 -0.135 0.000 0.982 57 Q CA 2.425 58.113 55.803 -0.192 0.000 0.850 57 Q CB -0.986 27.672 28.738 -0.133 0.000 0.901 57 Q HN 0.675 nan 8.270 nan 0.000 0.422 58 G N -0.736 108.008 108.800 -0.094 0.000 2.402 58 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.216 58 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.216 58 G C 1.454 176.332 174.900 -0.036 0.000 1.162 58 G CA 0.950 46.019 45.100 -0.053 0.000 0.777 58 G HN 0.307 nan 8.290 nan 0.000 0.539 59 V N 0.519 120.418 119.914 -0.025 0.000 2.343 59 V HA -0.172 3.940 4.120 -0.014 0.000 0.247 59 V C 3.023 179.139 176.094 0.037 0.000 1.051 59 V CA 1.510 63.838 62.300 0.047 0.000 1.036 59 V CB -0.375 31.559 31.823 0.185 0.000 0.654 59 V HN 0.245 nan 8.190 nan 0.000 0.451 60 V N -0.348 119.521 119.914 -0.075 0.000 2.307 60 V HA -0.258 3.854 4.120 -0.014 0.000 0.245 60 V C 2.571 178.639 176.094 -0.043 0.000 1.045 60 V CA 2.611 64.869 62.300 -0.070 0.000 1.024 60 V CB -0.949 30.747 31.823 -0.211 0.000 0.651 60 V HN 0.593 nan 8.190 nan 0.000 0.449 61 T N -0.107 114.411 114.554 -0.060 0.000 2.652 61 T HA -0.203 4.139 4.350 -0.014 0.000 0.267 61 T C 1.636 176.324 174.700 -0.020 0.000 1.039 61 T CA 1.856 63.929 62.100 -0.044 0.000 1.153 61 T CB -0.397 68.443 68.868 -0.048 0.000 0.863 61 T HN 0.484 nan 8.240 nan 0.000 0.428 62 D N 0.572 120.967 120.400 -0.009 0.000 2.224 62 D HA 0.024 4.655 4.640 -0.014 0.000 0.205 62 D C 2.291 178.604 176.300 0.023 0.000 0.965 62 D CA 0.877 54.880 54.000 0.004 0.000 0.852 62 D CB -0.677 40.125 40.800 0.004 0.000 0.947 62 D HN 0.481 nan 8.370 nan 0.000 0.494 63 G N 1.147 109.972 108.800 0.041 0.000 2.402 63 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.216 63 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.216 63 G C 1.525 176.501 174.900 0.127 0.000 1.162 63 G CA 0.632 45.782 45.100 0.085 0.000 0.777 63 G HN 0.208 nan 8.290 nan 0.000 0.539 64 M N 1.117 120.749 119.600 0.053 0.000 2.108 64 M HA -0.012 4.460 4.480 -0.014 0.000 0.261 64 M C 2.554 178.903 176.300 0.081 0.000 1.066 64 M CA 1.867 57.174 55.300 0.013 0.000 1.107 64 M CB -0.155 32.393 32.600 -0.087 0.000 1.356 64 M HN 0.257 nan 8.290 nan 0.000 0.406 65 A N -0.747 122.097 122.820 0.040 0.000 2.209 65 A HA -0.014 4.298 4.320 -0.014 0.000 0.212 65 A C 1.964 179.562 177.584 0.023 0.000 1.158 65 A CA 1.416 53.468 52.037 0.024 0.000 0.742 65 A CB -0.522 18.480 19.000 0.004 0.000 0.790 65 A HN 0.623 nan 8.150 nan 0.000 0.472 66 S N -0.943 114.779 115.700 0.038 0.000 2.446 66 S HA 0.388 4.849 4.470 -0.014 0.000 0.225 66 S C 1.127 175.669 174.600 -0.096 0.000 1.016 66 S CA 0.743 58.933 58.200 -0.016 0.000 0.943 66 S CB -0.277 62.915 63.200 -0.013 0.000 0.786 66 S HN 1.676 nan 8.310 nan 0.000 0.508 67 G N 0.855 109.576 108.800 -0.130 0.000 2.699 67 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.686 67 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.686 67 G C 0.063 174.389 174.900 -0.957 0.000 1.301 67 G CA -0.264 44.619 45.100 -0.361 0.000 0.816 67 G HN 0.253 nan 8.290 nan 0.000 0.595 68 L N 0.643 121.297 121.223 -0.948 0.000 2.042 68 L HA 0.007 4.339 4.340 -0.014 0.000 0.210 68 L C 2.752 179.382 176.870 -0.401 0.000 1.076 68 L CA 3.134 57.484 54.840 -0.816 0.000 0.749 68 L CB -0.538 41.351 42.059 -0.283 0.000 0.893 68 L HN 0.850 nan 8.230 nan 0.000 0.432 69 D N -1.346 118.898 120.400 -0.260 0.000 2.263 69 D HA -0.214 4.418 4.640 -0.014 0.000 0.208 69 D C 1.263 177.483 176.300 -0.133 0.000 0.971 69 D CA 1.010 54.924 54.000 -0.144 0.000 0.867 69 D CB -0.313 40.428 40.800 -0.099 0.000 0.929 69 D HN 0.328 nan 8.370 nan 0.000 0.492 70 K N 0.139 120.423 120.400 -0.193 0.000 2.397 70 K HA 0.041 4.353 4.320 -0.014 0.000 0.202 70 K C -0.272 176.251 176.600 -0.127 0.000 1.022 70 K CA -0.140 56.067 56.287 -0.133 0.000 1.141 70 K CB 0.429 32.858 32.500 -0.119 0.000 0.857 70 K HN -0.085 nan 8.250 nan 0.000 0.514 71 D N 0.189 120.490 120.400 -0.166 0.000 2.911 71 D HA -0.215 4.417 4.640 -0.014 0.000 0.227 71 D C -0.956 175.365 176.300 0.034 0.000 1.164 71 D CA 0.573 54.544 54.000 -0.049 0.000 0.782 71 D CB -1.541 39.282 40.800 0.039 0.000 1.094 71 D HN 0.266 nan 8.370 nan 0.000 0.425 72 Y N -2.720 117.571 120.300 -0.014 0.000 3.305 72 Y HA -0.265 4.282 4.550 -0.006 0.000 0.212 72 Y C 0.273 176.161 175.900 -0.018 0.000 1.248 72 Y CA 0.655 58.732 58.100 -0.038 0.000 1.359 72 Y CB -1.517 36.908 38.460 -0.058 0.000 1.407 72 Y HN 0.302 nan 8.280 nan 0.000 0.572 73 L N -0.098 121.154 121.223 0.050 0.000 2.431 73 L HA 0.373 4.704 4.340 -0.014 0.000 0.266 73 L C 0.135 176.997 176.870 -0.014 0.000 0.978 73 L CA -1.204 53.641 54.840 0.008 0.000 0.822 73 L CB 2.230 44.237 42.059 -0.087 0.000 1.310 73 L HN 0.038 nan 8.230 nan 0.000 0.409 74 K N 3.649 124.047 120.400 -0.003 0.000 2.412 74 K HA 0.232 4.544 4.320 -0.014 0.000 0.284 74 K C -2.300 174.290 176.600 -0.017 0.000 1.046 74 K CA -1.265 55.018 56.287 -0.006 0.000 0.999 74 K CB 0.745 33.247 32.500 0.004 0.000 0.941 74 K HN 0.167 nan 8.250 nan 0.000 0.474 75 P HA -0.100 nan 4.420 nan 0.000 0.260 75 P C -1.052 176.246 177.300 -0.003 0.000 1.172 75 P CA 0.661 63.753 63.100 -0.013 0.000 0.760 75 P CB 0.328 32.022 31.700 -0.010 0.000 0.773 76 D N -0.162 120.240 120.400 0.003 0.000 2.911 76 D HA -0.192 4.440 4.640 -0.014 0.000 0.227 76 D C 0.012 176.321 176.300 0.015 0.000 1.164 76 D CA 0.892 54.902 54.000 0.016 0.000 0.782 76 D CB -1.169 39.641 40.800 0.017 0.000 1.094 76 D HN 0.459 nan 8.370 nan 0.000 0.425 77 D N 0.864 121.268 120.400 0.007 0.000 2.426 77 D HA 0.014 4.646 4.640 -0.014 0.000 0.261 77 D C 1.388 177.703 176.300 0.025 0.000 1.245 77 D CA 0.775 54.783 54.000 0.013 0.000 0.917 77 D CB 0.660 41.466 40.800 0.010 0.000 1.123 77 D HN 0.219 nan 8.370 nan 0.000 0.508 78 S N 3.801 119.517 115.700 0.027 0.000 2.507 78 S HA -0.127 4.335 4.470 -0.014 0.000 0.235 78 S C 1.562 176.184 174.600 0.037 0.000 0.988 78 S CA 0.461 58.681 58.200 0.032 0.000 0.944 78 S CB 0.041 63.258 63.200 0.028 0.000 0.762 78 S HN 0.505 nan 8.310 nan 0.000 0.526 79 R N 0.482 121.006 120.500 0.040 0.000 2.240 79 R HA 0.219 4.551 4.340 -0.014 0.000 0.203 79 R C -0.166 176.170 176.300 0.061 0.000 1.011 79 R CA 0.220 56.351 56.100 0.051 0.000 1.007 79 R CB -0.102 30.230 30.300 0.053 0.000 0.911 79 R HN 0.285 nan 8.270 nan 0.000 0.468 80 V N 1.932 121.875 119.914 0.049 0.000 2.455 80 V HA 0.038 4.149 4.120 -0.014 0.000 0.273 80 V C 1.395 177.503 176.094 0.023 0.000 1.045 80 V CA 0.201 62.522 62.300 0.034 0.000 0.976 80 V CB 1.184 33.023 31.823 0.028 0.000 0.993 80 V HN 0.187 nan 8.190 nan 0.000 0.475 81 I N 3.682 124.230 120.570 -0.036 0.000 2.480 81 I HA 0.242 4.404 4.170 -0.014 0.000 0.251 81 I C 1.042 177.094 176.117 -0.108 0.000 1.124 81 I CA 1.164 62.410 61.300 -0.089 0.000 1.444 81 I CB 0.130 38.010 38.000 -0.199 0.000 1.098 81 I HN 0.724 nan 8.210 nan 0.000 0.428 82 A N -0.201 122.552 122.820 -0.111 0.000 2.597 82 A HA 0.679 4.991 4.320 -0.014 0.000 0.292 82 A C -1.470 176.179 177.584 0.109 0.000 1.057 82 A CA -0.480 51.545 52.037 -0.021 0.000 0.674 82 A CB 0.898 19.812 19.000 -0.142 0.000 1.278 82 A HN 0.467 nan 8.150 nan 0.000 0.416 83 H N -1.729 117.412 119.070 0.118 0.000 3.068 83 H HA 0.742 5.289 4.556 -0.014 0.000 0.342 83 H C -0.313 175.142 175.328 0.212 0.000 1.284 83 H CA -0.167 55.979 56.048 0.163 0.000 1.181 83 H CB 0.751 30.550 29.762 0.063 0.000 1.898 83 H HN 0.987 nan 8.280 nan 0.000 0.540 84 T N -0.995 113.732 114.554 0.288 0.000 2.884 84 T HA 0.417 4.758 4.350 -0.014 0.000 0.277 84 T C 0.160 175.042 174.700 0.304 0.000 0.976 84 T CA -0.991 61.227 62.100 0.197 0.000 0.956 84 T CB 1.147 70.158 68.868 0.239 0.000 1.113 84 T HN 0.887 nan 8.240 nan 0.000 0.554 85 K N -0.083 120.452 120.400 0.227 0.000 2.098 85 K HA 0.538 4.850 4.320 -0.014 0.000 0.244 85 K C -0.532 176.220 176.600 0.253 0.000 1.014 85 K CA -1.018 55.416 56.287 0.245 0.000 0.917 85 K CB 0.458 33.056 32.500 0.163 0.000 1.072 85 K HN 0.453 nan 8.250 nan 0.000 0.477 86 L N 2.511 123.877 121.223 0.237 0.000 2.319 86 L HA 0.318 4.650 4.340 -0.014 0.000 0.280 86 L C -0.405 176.592 176.870 0.212 0.000 1.099 86 L CA -0.067 54.929 54.840 0.262 0.000 0.828 86 L CB 0.342 42.566 42.059 0.274 0.000 1.150 86 L HN 0.694 nan 8.230 nan 0.000 0.442 87 I N 1.609 122.319 120.570 0.233 0.000 2.785 87 I HA 0.953 5.115 4.170 -0.014 0.000 0.302 87 I C 0.081 176.293 176.117 0.159 0.000 1.069 87 I CA -0.650 60.759 61.300 0.181 0.000 1.045 87 I CB 1.996 40.115 38.000 0.199 0.000 1.236 87 I HN 0.601 nan 8.210 nan 0.000 0.429 88 G N 1.370 110.172 108.800 0.004 0.000 3.016 88 G HA2 0.422 4.374 3.960 -0.014 0.000 0.270 88 G HA3 0.422 4.374 3.960 -0.014 0.000 0.270 88 G C -0.778 173.801 174.900 -0.535 0.000 1.352 88 G CA -0.806 44.133 45.100 -0.268 0.000 1.060 88 G HN 0.802 nan 8.290 nan 0.000 0.538 89 S N -1.058 114.159 115.700 -0.806 0.000 2.642 89 S HA 0.324 4.786 4.470 -0.014 0.000 0.308 89 S C 1.733 176.226 174.600 -0.178 0.000 1.255 89 S CA 1.585 59.476 58.200 -0.517 0.000 1.057 89 S CB -0.373 62.652 63.200 -0.291 0.000 0.785 89 S HN 2.448 nan 8.310 nan 0.000 0.500 90 G N 3.328 112.096 108.800 -0.053 0.000 2.189 90 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.267 90 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.267 90 G C -0.015 174.895 174.900 0.018 0.000 0.975 90 G CA 0.720 45.820 45.100 0.000 0.000 0.644 90 G HN 0.756 nan 8.290 nan 0.000 0.537 91 E N 0.018 120.235 120.200 0.028 0.000 2.254 91 E HA 0.660 5.002 4.350 -0.014 0.000 0.261 91 E C 0.308 176.960 176.600 0.086 0.000 1.051 91 E CA -0.467 55.962 56.400 0.049 0.000 0.902 91 E CB 0.933 30.660 29.700 0.044 0.000 1.168 91 E HN 0.539 nan 8.360 nan 0.000 0.423 92 K N 0.526 120.968 120.400 0.070 0.000 2.556 92 K HA 0.624 4.936 4.320 -0.014 0.000 0.274 92 K C -1.786 174.846 176.600 0.055 0.000 0.966 92 K CA -0.875 55.452 56.287 0.067 0.000 0.865 92 K CB 2.187 34.709 32.500 0.036 0.000 1.444 92 K HN 0.350 nan 8.250 nan 0.000 0.433 93 D N -0.042 120.386 120.400 0.048 0.000 2.717 93 D HA 0.403 5.035 4.640 -0.014 0.000 0.223 93 D C -1.654 174.644 176.300 -0.004 0.000 1.240 93 D CA -0.180 53.841 54.000 0.034 0.000 0.801 93 D CB 2.574 43.418 40.800 0.073 0.000 1.556 93 D HN 0.581 nan 8.370 nan 0.000 0.462 94 S N 0.553 116.234 115.700 -0.030 0.000 2.566 94 S HA 0.804 5.266 4.470 -0.014 0.000 0.298 94 S C -1.394 173.169 174.600 -0.061 0.000 1.083 94 S CA -0.774 57.379 58.200 -0.079 0.000 0.978 94 S CB 2.006 65.144 63.200 -0.103 0.000 1.073 94 S HN 0.414 nan 8.310 nan 0.000 0.491 95 V N 2.014 121.879 119.914 -0.080 0.000 2.733 95 V HA 0.694 4.806 4.120 -0.014 0.000 0.306 95 V C -1.183 174.904 176.094 -0.011 0.000 1.084 95 V CA -0.090 62.202 62.300 -0.013 0.000 0.905 95 V CB 2.186 34.051 31.823 0.069 0.000 1.010 95 V HN 0.947 nan 8.190 nan 0.000 0.424 96 T N 7.713 122.272 114.554 0.007 0.000 2.807 96 T HA 0.764 5.106 4.350 -0.014 0.000 0.279 96 T C -0.877 173.874 174.700 0.086 0.000 0.993 96 T CA -0.137 61.929 62.100 -0.057 0.000 0.970 96 T CB 1.024 69.827 68.868 -0.108 0.000 0.950 96 T HN 0.704 nan 8.240 nan 0.000 0.441 97 F N -0.143 119.822 119.950 0.024 0.000 2.613 97 F HA 0.741 5.260 4.527 -0.013 0.000 0.314 97 F C -0.560 175.267 175.800 0.045 0.000 1.075 97 F CA -1.540 56.485 58.000 0.040 0.000 0.945 97 F CB 0.850 39.890 39.000 0.068 0.000 1.310 97 F HN 0.289 nan 8.300 nan 0.000 0.467 98 D N 1.123 121.643 120.400 0.200 0.000 2.351 98 D HA 0.144 4.776 4.640 -0.014 0.000 0.251 98 D C 0.973 177.368 176.300 0.160 0.000 1.137 98 D CA -0.093 53.965 54.000 0.097 0.000 0.879 98 D CB 1.940 42.796 40.800 0.093 0.000 1.181 98 D HN 0.447 nan 8.370 nan 0.000 0.448 99 V N 3.282 123.219 119.914 0.038 0.000 2.720 99 V HA -0.209 3.903 4.120 -0.014 0.000 0.256 99 V C 2.236 178.375 176.094 0.076 0.000 1.082 99 V CA 1.980 64.314 62.300 0.056 0.000 1.101 99 V CB -0.726 31.094 31.823 -0.006 0.000 0.693 99 V HN 0.712 nan 8.190 nan 0.000 0.479 100 S N -0.552 115.189 115.700 0.068 0.000 2.603 100 S HA -0.085 4.377 4.470 -0.014 0.000 0.229 100 S C 1.594 176.238 174.600 0.072 0.000 0.972 100 S CA 0.644 58.881 58.200 0.061 0.000 0.935 100 S CB -0.402 62.827 63.200 0.048 0.000 0.769 100 S HN 0.630 nan 8.310 nan 0.000 0.536 101 K N 0.423 120.881 120.400 0.096 0.000 2.487 101 K HA 0.293 4.605 4.320 -0.014 0.000 0.192 101 K C 0.006 176.620 176.600 0.023 0.000 1.027 101 K CA 0.220 56.551 56.287 0.073 0.000 1.054 101 K CB -0.055 32.498 32.500 0.089 0.000 0.824 101 K HN 0.444 nan 8.250 nan 0.000 0.510 102 L N 1.044 122.276 121.223 0.016 0.000 2.319 102 L HA 0.434 4.765 4.340 -0.014 0.000 0.267 102 L C -0.484 176.459 176.870 0.122 0.000 1.011 102 L CA -1.110 53.715 54.840 -0.025 0.000 0.818 102 L CB 1.765 43.708 42.059 -0.193 0.000 1.316 102 L HN -0.073 nan 8.230 nan 0.000 0.432 103 K N -0.166 120.388 120.400 0.258 0.000 2.477 103 K HA 0.545 4.857 4.320 -0.014 0.000 0.255 103 K C -1.199 175.512 176.600 0.184 0.000 0.952 103 K CA -0.939 55.454 56.287 0.177 0.000 0.826 103 K CB 2.262 34.845 32.500 0.137 0.000 1.331 103 K HN 0.434 nan 8.250 nan 0.000 0.437 104 E N 0.040 120.305 120.200 0.108 0.000 2.390 104 E HA 0.218 4.560 4.350 -0.014 0.000 0.261 104 E C 0.500 177.132 176.600 0.054 0.000 1.076 104 E CA 0.655 57.104 56.400 0.083 0.000 0.905 104 E CB 0.713 30.446 29.700 0.054 0.000 0.984 104 E HN 0.921 nan 8.360 nan 0.000 0.427 105 G N 2.097 110.917 108.800 0.033 0.000 2.179 105 G HA2 -0.328 3.624 3.960 -0.014 0.000 0.260 105 G HA3 -0.328 3.624 3.960 -0.014 0.000 0.260 105 G C 0.078 174.953 174.900 -0.042 0.000 0.977 105 G CA 0.539 45.639 45.100 -0.000 0.000 0.641 105 G HN 0.547 nan 8.290 nan 0.000 0.533 106 E N 0.294 120.448 120.200 -0.075 0.000 2.210 106 E HA 0.556 4.898 4.350 -0.014 0.000 0.266 106 E C 0.014 176.376 176.600 -0.398 0.000 0.883 106 E CA -0.683 55.571 56.400 -0.243 0.000 0.761 106 E CB 0.810 30.327 29.700 -0.306 0.000 1.156 106 E HN 0.372 nan 8.360 nan 0.000 0.412 107 Q N 2.772 122.356 119.800 -0.360 0.000 2.279 107 Q HA 0.251 4.583 4.340 -0.014 0.000 0.256 107 Q C -1.213 174.523 176.000 -0.439 0.000 0.937 107 Q CA -0.225 55.413 55.803 -0.275 0.000 0.933 107 Q CB 0.979 29.639 28.738 -0.131 0.000 1.189 107 Q HN 0.461 nan 8.270 nan 0.000 0.417 108 Y N 1.070 121.386 120.300 0.027 0.000 2.528 108 Y HA 0.553 5.093 4.550 -0.015 0.000 0.335 108 Y C 0.102 176.030 175.900 0.047 0.000 1.093 108 Y CA -0.967 57.153 58.100 0.033 0.000 1.134 108 Y CB 1.359 39.837 38.460 0.030 0.000 1.253 108 Y HN 0.393 nan 8.280 nan 0.000 0.478 109 M N 2.909 122.644 119.600 0.224 0.000 2.446 109 M HA 0.376 4.848 4.480 -0.014 0.000 0.294 109 M C -1.302 175.080 176.300 0.136 0.000 1.158 109 M CA -0.874 54.517 55.300 0.152 0.000 0.899 109 M CB 1.868 34.557 32.600 0.149 0.000 1.687 109 M HN 0.655 nan 8.290 nan 0.000 0.455 110 F N 1.628 121.543 119.950 -0.059 0.000 2.522 110 F HA 0.975 5.501 4.527 -0.002 0.000 0.324 110 F C -1.122 174.571 175.800 -0.179 0.000 1.077 110 F CA -1.033 56.612 58.000 -0.593 0.000 0.944 110 F CB 1.304 39.804 39.000 -0.833 0.000 1.175 110 F HN 0.525 nan 8.300 nan 0.000 0.468 111 F N 0.404 120.315 119.950 -0.064 0.000 2.807 111 F HA 0.561 5.079 4.527 -0.015 0.000 0.316 111 F C -1.552 174.429 175.800 0.301 0.000 1.162 111 F CA -1.915 56.187 58.000 0.170 0.000 0.910 111 F CB 0.387 39.395 39.000 0.013 0.000 1.314 111 F HN 0.852 nan 8.300 nan 0.000 0.454 112 C N 1.435 121.064 119.300 0.548 0.000 2.341 112 C HA 0.667 5.118 4.460 -0.014 0.000 0.338 112 C C 1.336 176.575 174.990 0.416 0.000 1.257 112 C CA 0.620 59.896 59.018 0.430 0.000 1.883 112 C CB 0.710 28.627 27.740 0.296 0.000 2.334 112 C HN 1.054 nan 8.230 nan 0.000 0.524 113 T N 2.043 116.809 114.554 0.352 0.000 3.105 113 T HA 0.181 4.523 4.350 -0.014 0.000 0.253 113 T C 0.211 174.946 174.700 0.058 0.000 1.047 113 T CA -0.219 62.033 62.100 0.253 0.000 0.944 113 T CB -0.370 68.656 68.868 0.263 0.000 1.016 113 T HN 0.628 nan 8.240 nan 0.000 0.544 114 F N 3.596 123.468 119.950 -0.130 0.000 2.563 114 F HA 0.336 4.851 4.527 -0.020 0.000 0.363 114 F C -2.323 173.089 175.800 -0.647 0.000 1.123 114 F CA -2.322 55.330 58.000 -0.581 0.000 1.307 114 F CB 0.400 39.016 39.000 -0.640 0.000 1.115 114 F HN -0.051 nan 8.300 nan 0.000 0.592 115 P HA 0.068 nan 4.420 nan 0.000 0.255 115 P C 0.442 177.640 177.300 -0.170 0.000 1.161 115 P CA 1.961 64.698 63.100 -0.606 0.000 0.768 115 P CB 0.054 31.309 31.700 -0.742 0.000 0.746 116 G N 2.593 111.362 108.800 -0.052 0.000 2.267 116 G HA2 -0.366 3.586 3.960 -0.014 0.000 0.257 116 G HA3 -0.366 3.586 3.960 -0.014 0.000 0.257 116 G C 1.154 176.175 174.900 0.202 0.000 0.998 116 G CA 0.401 45.547 45.100 0.077 0.000 0.620 116 G HN 0.655 nan 8.290 nan 0.000 0.529 117 H N 1.068 120.191 119.070 0.089 0.000 2.421 117 H HA -0.065 4.484 4.556 -0.012 0.000 0.298 117 H C 2.941 178.277 175.328 0.013 0.000 1.087 117 H CA 1.519 57.604 56.048 0.063 0.000 1.330 117 H CB 0.065 29.900 29.762 0.121 0.000 1.388 117 H HN 0.676 nan 8.280 nan 0.000 0.526 118 S N 0.871 116.666 115.700 0.158 0.000 2.500 118 S HA -0.086 4.375 4.470 -0.014 0.000 0.239 118 S C 2.267 176.877 174.600 0.017 0.000 0.989 118 S CA 0.555 58.806 58.200 0.086 0.000 0.951 118 S CB -0.161 63.055 63.200 0.026 0.000 0.759 118 S HN 0.444 nan 8.310 nan 0.000 0.523 119 A N 0.726 123.555 122.820 0.015 0.000 2.019 119 A HA 0.168 4.480 4.320 -0.014 0.000 0.219 119 A C 2.093 179.667 177.584 -0.016 0.000 1.164 119 A CA 1.457 53.489 52.037 -0.009 0.000 0.644 119 A CB -0.392 18.607 19.000 -0.001 0.000 0.805 119 A HN 0.545 nan 8.150 nan 0.000 0.449 120 L N -2.304 118.906 121.223 -0.020 0.000 2.694 120 L HA 0.372 4.704 4.340 -0.014 0.000 0.228 120 L C 0.875 177.725 176.870 -0.033 0.000 1.048 120 L CA 0.412 55.229 54.840 -0.037 0.000 0.887 120 L CB 0.085 42.103 42.059 -0.069 0.000 1.265 120 L HN 0.238 nan 8.230 nan 0.000 0.492 121 M N 2.328 121.889 119.600 -0.064 0.000 3.213 121 M HA 0.220 4.692 4.480 -0.014 0.000 0.275 121 M C -0.643 175.783 176.300 0.210 0.000 1.424 121 M CA 0.289 55.535 55.300 -0.091 0.000 1.561 121 M CB -0.523 31.779 32.600 -0.496 0.000 1.109 121 M HN 0.047 nan 8.290 nan 0.000 0.552 122 K N 0.181 120.686 120.400 0.175 0.000 2.579 122 K HA 0.928 5.240 4.320 -0.014 0.000 0.284 122 K C -0.963 175.408 176.600 -0.382 0.000 0.990 122 K CA -1.092 55.169 56.287 -0.044 0.000 0.880 122 K CB 2.093 34.574 32.500 -0.030 0.000 1.488 122 K HN 0.365 nan 8.250 nan 0.000 0.425 123 G N 0.194 108.420 108.800 -0.956 0.000 2.559 123 G HA2 0.476 4.428 3.960 -0.014 0.000 0.291 123 G HA3 0.476 4.428 3.960 -0.014 0.000 0.291 123 G C -1.251 173.286 174.900 -0.606 0.000 1.424 123 G CA -0.519 44.061 45.100 -0.866 0.000 0.786 123 G HN 0.810 nan 8.290 nan 0.000 0.485 124 T N -1.752 112.751 114.554 -0.086 0.000 2.922 124 T HA 0.734 5.076 4.350 -0.014 0.000 0.285 124 T C -0.303 174.593 174.700 0.326 0.000 1.005 124 T CA -0.602 61.557 62.100 0.099 0.000 1.061 124 T CB 1.789 70.708 68.868 0.084 0.000 1.007 124 T HN 0.995 nan 8.240 nan 0.000 0.502 125 L N 1.409 122.815 121.223 0.306 0.000 2.436 125 L HA 0.721 5.053 4.340 -0.014 0.000 0.268 125 L C -1.154 175.880 176.870 0.272 0.000 0.974 125 L CA -0.275 54.748 54.840 0.305 0.000 0.826 125 L CB 2.268 44.527 42.059 0.335 0.000 1.291 125 L HN 0.986 nan 8.230 nan 0.000 0.406 126 T N 4.456 119.115 114.554 0.176 0.000 2.933 126 T HA 0.433 4.775 4.350 -0.014 0.000 0.305 126 T C -1.271 173.484 174.700 0.092 0.000 1.092 126 T CA -0.471 61.735 62.100 0.177 0.000 1.008 126 T CB 1.902 70.839 68.868 0.115 0.000 1.102 126 T HN 0.476 nan 8.240 nan 0.000 0.469 127 L N 2.862 124.158 121.223 0.122 0.000 2.264 127 L HA 0.743 5.075 4.340 -0.014 0.000 0.289 127 L C -0.343 176.557 176.870 0.051 0.000 1.044 127 L CA 0.289 55.161 54.840 0.055 0.000 0.807 127 L CB 0.283 42.391 42.059 0.082 0.000 1.192 127 L HN 0.594 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 128 K CA 0.000 56.302 56.287 0.026 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543