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 3fsw_1_A DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CAAAAHAAAM KGTLTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.582 176.600 -0.029 0.000 1.382 2 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 3 c N 3.785 122.327 118.600 -0.097 0.000 2.667 3 c HA 0.543 5.041 4.570 -0.119 0.000 0.261 3 c C -0.181 173.561 174.090 -0.580 0.000 1.590 3 c CA 0.128 56.407 56.329 -0.084 0.000 1.668 3 c CB -1.571 40.908 42.510 -0.051 0.000 2.962 3 c HN 0.536 nan 8.230 nan 0.000 0.525 4 S N -0.709 114.612 115.700 -0.631 0.000 2.638 4 S HA 0.853 5.252 4.470 -0.119 0.000 0.274 4 S C -1.408 172.825 174.600 -0.612 0.000 1.157 4 S CA -0.636 56.997 58.200 -0.944 0.000 0.826 4 S CB 1.930 64.808 63.200 -0.536 0.000 1.139 4 S HN 0.268 nan 8.310 nan 0.000 0.474 5 V N 0.443 120.019 119.914 -0.562 0.000 2.971 5 V HA 0.634 4.682 4.120 -0.119 0.000 0.309 5 V C -2.020 173.895 176.094 -0.298 0.000 1.130 5 V CA -0.556 61.581 62.300 -0.273 0.000 0.964 5 V CB 2.269 34.024 31.823 -0.112 0.000 1.029 5 V HN 1.073 nan 8.190 nan 0.000 0.427 6 D N 4.895 125.171 120.400 -0.205 0.000 2.256 6 D HA 0.645 5.214 4.640 -0.119 0.000 0.240 6 D C -0.819 175.388 176.300 -0.155 0.000 1.062 6 D CA -0.083 53.812 54.000 -0.176 0.000 0.832 6 D CB 1.161 41.892 40.800 -0.116 0.000 1.135 6 D HN 0.384 nan 8.370 nan 0.000 0.484 7 I N 2.255 122.725 120.570 -0.167 0.000 2.582 7 I HA 0.311 4.409 4.170 -0.119 0.000 0.292 7 I C -0.331 175.793 176.117 0.011 0.000 1.066 7 I CA -0.770 60.460 61.300 -0.117 0.000 1.053 7 I CB 1.803 39.629 38.000 -0.291 0.000 1.241 7 I HN 0.291 nan 8.210 nan 0.000 0.421 8 Q N 2.992 122.853 119.800 0.102 0.000 2.337 8 Q HA 0.699 4.968 4.340 -0.119 0.000 0.266 8 Q C -0.033 176.100 176.000 0.221 0.000 1.023 8 Q CA -0.751 55.132 55.803 0.133 0.000 0.829 8 Q CB 3.030 31.813 28.738 0.076 0.000 1.306 8 Q HN 0.859 nan 8.270 nan 0.000 0.449 9 G N 1.916 110.803 108.800 0.144 0.000 2.417 9 G HA2 0.453 4.342 3.960 -0.119 0.000 0.320 9 G HA3 0.453 4.342 3.960 -0.119 0.000 0.320 9 G C -0.701 174.063 174.900 -0.226 0.000 1.204 9 G CA -0.377 44.650 45.100 -0.122 0.000 0.923 9 G HN 0.642 nan 8.290 nan 0.000 0.466 10 N N 0.386 118.971 118.700 -0.191 0.000 2.906 10 N HA 0.307 4.975 4.740 -0.119 0.000 0.327 10 N C 0.048 175.580 175.510 0.037 0.000 1.344 10 N CA -0.919 52.058 53.050 -0.121 0.000 0.823 10 N CB 0.933 39.403 38.487 -0.027 0.000 1.351 10 N HN 0.141 nan 8.380 nan 0.000 0.604 11 D N -1.038 119.420 120.400 0.097 0.000 2.317 11 D HA -0.030 4.539 4.640 -0.119 0.000 0.211 11 D C 0.278 176.612 176.300 0.056 0.000 0.966 11 D CA 1.035 55.114 54.000 0.131 0.000 0.876 11 D CB 0.019 40.891 40.800 0.120 0.000 0.927 11 D HN 0.476 nan 8.370 nan 0.000 0.519 12 Q N -0.116 119.693 119.800 0.015 0.000 2.225 12 Q HA 0.256 4.525 4.340 -0.119 0.000 0.222 12 Q C 0.245 176.196 176.000 -0.081 0.000 0.887 12 Q CA -0.221 55.567 55.803 -0.025 0.000 0.958 12 Q CB -0.224 28.503 28.738 -0.019 0.000 1.058 12 Q HN 0.123 nan 8.270 nan 0.000 0.459 13 M N 0.389 119.925 119.600 -0.106 0.000 2.350 13 M HA -0.340 4.068 4.480 -0.119 0.000 0.190 13 M C -1.500 174.620 176.300 -0.299 0.000 0.710 13 M CA 0.814 55.959 55.300 -0.258 0.000 0.495 13 M CB -0.618 31.783 32.600 -0.330 0.000 1.136 13 M HN 0.269 nan 8.290 nan 0.000 0.901 14 Q N 0.552 120.163 119.800 -0.315 0.000 2.289 14 Q HA 0.543 4.811 4.340 -0.119 0.000 0.270 14 Q C -1.163 174.682 176.000 -0.258 0.000 1.038 14 Q CA -0.749 54.916 55.803 -0.231 0.000 0.812 14 Q CB 1.694 30.380 28.738 -0.086 0.000 1.300 14 Q HN 0.341 nan 8.270 nan 0.000 0.427 15 F N 1.780 121.708 119.950 -0.036 0.000 2.380 15 F HA 0.140 4.620 4.527 -0.078 0.000 0.325 15 F C 1.543 177.376 175.800 0.055 0.000 1.136 15 F CA -0.619 57.408 58.000 0.044 0.000 1.171 15 F CB 0.561 39.690 39.000 0.214 0.000 1.230 15 F HN 0.563 nan 8.300 nan 0.000 0.554 16 N N -0.514 118.358 118.700 0.286 0.000 2.276 16 N HA 0.030 4.698 4.740 -0.119 0.000 0.212 16 N C -0.222 175.378 175.510 0.149 0.000 1.127 16 N CA 0.174 53.319 53.050 0.160 0.000 0.834 16 N CB 0.423 38.970 38.487 0.099 0.000 1.014 16 N HN 0.539 nan 8.380 nan 0.000 0.491 17 T N 0.060 114.744 114.554 0.218 0.000 2.853 17 T HA 0.345 4.623 4.350 -0.119 0.000 0.311 17 T C -1.081 173.830 174.700 0.352 0.000 1.307 17 T CA -0.658 61.565 62.100 0.205 0.000 1.019 17 T CB 0.898 69.836 68.868 0.117 0.000 1.264 17 T HN 0.255 nan 8.240 nan 0.000 0.497 18 N N 1.138 120.020 118.700 0.303 0.000 2.194 18 N HA 0.499 5.168 4.740 -0.119 0.000 0.231 18 N C -0.556 175.151 175.510 0.328 0.000 1.247 18 N CA -0.199 53.045 53.050 0.324 0.000 0.884 18 N CB 1.129 39.714 38.487 0.163 0.000 1.146 18 N HN 0.693 nan 8.380 nan 0.000 0.516 19 A N 0.543 123.569 122.820 0.344 0.000 2.466 19 A HA 0.607 4.855 4.320 -0.119 0.000 0.284 19 A C -1.304 176.405 177.584 0.208 0.000 1.049 19 A CA -0.622 51.586 52.037 0.286 0.000 0.760 19 A CB 0.646 19.743 19.000 0.162 0.000 1.274 19 A HN 0.187 nan 8.150 nan 0.000 0.412 20 I N 2.281 122.978 120.570 0.211 0.000 2.460 20 I HA 0.554 4.653 4.170 -0.119 0.000 0.298 20 I C 0.421 176.564 176.117 0.044 0.000 0.989 20 I CA -0.467 60.872 61.300 0.065 0.000 1.173 20 I CB 2.453 40.436 38.000 -0.027 0.000 1.338 20 I HN 0.719 nan 8.210 nan 0.000 0.456 21 T N 2.658 117.209 114.554 -0.006 0.000 2.807 21 T HA 0.650 4.929 4.350 -0.119 0.000 0.279 21 T C -0.625 173.971 174.700 -0.174 0.000 0.993 21 T CA -0.737 61.335 62.100 -0.048 0.000 0.970 21 T CB 1.641 70.508 68.868 -0.001 0.000 0.950 21 T HN 0.186 nan 8.240 nan 0.000 0.441 22 V N 3.351 123.100 119.914 -0.274 0.000 2.357 22 V HA 0.318 4.366 4.120 -0.119 0.000 0.284 22 V C 0.195 176.189 176.094 -0.167 0.000 1.018 22 V CA -0.891 61.130 62.300 -0.465 0.000 0.841 22 V CB 1.272 32.713 31.823 -0.638 0.000 0.991 22 V HN 1.021 nan 8.190 nan 0.000 0.437 23 D N 4.701 125.065 120.400 -0.061 0.000 2.434 23 D HA -0.012 4.556 4.640 -0.119 0.000 0.252 23 D C 0.979 177.270 176.300 -0.016 0.000 1.185 23 D CA 0.011 54.004 54.000 -0.011 0.000 0.886 23 D CB 1.020 41.834 40.800 0.024 0.000 1.148 23 D HN 0.361 nan 8.370 nan 0.000 0.483 24 K N 2.073 122.466 120.400 -0.011 0.000 2.555 24 K HA -0.053 4.195 4.320 -0.119 0.000 0.193 24 K C 1.117 177.720 176.600 0.005 0.000 1.032 24 K CA 0.246 56.531 56.287 -0.003 0.000 1.004 24 K CB -0.114 32.390 32.500 0.007 0.000 0.804 24 K HN 0.458 nan 8.250 nan 0.000 0.496 25 S N -1.363 114.340 115.700 0.006 0.000 2.540 25 S HA 0.079 4.477 4.470 -0.119 0.000 0.218 25 S C 0.800 175.404 174.600 0.006 0.000 0.977 25 S CA -0.669 57.535 58.200 0.007 0.000 0.918 25 S CB -0.458 62.746 63.200 0.006 0.000 0.806 25 S HN 0.100 nan 8.310 nan 0.000 0.496 26 c N 2.542 121.149 118.600 0.011 0.000 2.593 26 c HA 0.682 5.180 4.570 -0.119 0.000 0.409 26 c C 2.041 176.130 174.090 -0.001 0.000 1.304 26 c CA 0.100 56.436 56.329 0.011 0.000 2.007 26 c CB 0.457 42.995 42.510 0.048 0.000 2.614 26 c HN 0.724 nan 8.230 nan 0.000 0.585 27 K N 2.248 122.641 120.400 -0.012 0.000 2.062 27 K HA -0.017 4.232 4.320 -0.119 0.000 0.205 27 K C 0.846 177.429 176.600 -0.028 0.000 1.051 27 K CA 1.213 57.493 56.287 -0.013 0.000 0.941 27 K CB -0.129 32.362 32.500 -0.015 0.000 0.719 27 K HN 0.879 nan 8.250 nan 0.000 0.440 28 Q N -2.291 117.474 119.800 -0.059 0.000 2.433 28 Q HA 0.706 4.974 4.340 -0.119 0.000 0.279 28 Q C -1.752 174.155 176.000 -0.155 0.000 1.105 28 Q CA -1.066 54.663 55.803 -0.124 0.000 0.815 28 Q CB 2.246 30.910 28.738 -0.124 0.000 1.403 28 Q HN 0.383 nan 8.270 nan 0.000 0.435 29 F N 0.123 119.729 119.950 -0.573 0.000 2.569 29 F HA 0.457 4.874 4.527 -0.183 0.000 0.312 29 F C -1.149 174.251 175.800 -0.667 0.000 1.109 29 F CA -0.247 57.386 58.000 -0.613 0.000 0.919 29 F CB 2.147 40.735 39.000 -0.687 0.000 1.211 29 F HN 0.330 nan 8.300 nan 0.000 0.446 30 T N 5.294 119.246 114.554 -1.004 0.000 2.797 30 T HA 0.577 4.856 4.350 -0.119 0.000 0.279 30 T C -1.081 173.146 174.700 -0.789 0.000 0.991 30 T CA -0.560 61.130 62.100 -0.683 0.000 0.979 30 T CB 1.611 70.193 68.868 -0.477 0.000 0.943 30 T HN 0.346 nan 8.240 nan 0.000 0.444 31 V N 4.608 124.205 119.914 -0.528 0.000 2.384 31 V HA 0.381 4.429 4.120 -0.119 0.000 0.287 31 V C -0.159 175.666 176.094 -0.448 0.000 1.020 31 V CA -1.007 60.916 62.300 -0.628 0.000 0.850 31 V CB 1.313 32.466 31.823 -1.117 0.000 0.987 31 V HN 0.780 nan 8.190 nan 0.000 0.436 32 N N 4.706 123.177 118.700 -0.382 0.000 2.678 32 N HA 0.322 4.990 4.740 -0.119 0.000 0.231 32 N C -0.689 174.712 175.510 -0.181 0.000 1.038 32 N CA -0.386 52.523 53.050 -0.236 0.000 0.932 32 N CB 1.835 40.203 38.487 -0.199 0.000 1.176 32 N HN 0.515 nan 8.380 nan 0.000 0.511 33 L N 2.166 123.318 121.223 -0.117 0.000 2.326 33 L HA 0.428 4.696 4.340 -0.119 0.000 0.278 33 L C 0.199 177.105 176.870 0.059 0.000 1.092 33 L CA 0.072 54.909 54.840 -0.005 0.000 0.810 33 L CB 0.843 42.966 42.059 0.107 0.000 1.153 33 L HN 0.483 nan 8.230 nan 0.000 0.439 34 S N 2.808 118.567 115.700 0.098 0.000 2.588 34 S HA 0.496 4.895 4.470 -0.119 0.000 0.275 34 S C -1.128 173.585 174.600 0.189 0.000 1.130 34 S CA -0.810 57.466 58.200 0.127 0.000 0.855 34 S CB 1.419 64.663 63.200 0.073 0.000 1.116 34 S HN 0.745 nan 8.310 nan 0.000 0.472 35 H N 2.325 121.465 119.070 0.116 0.000 2.762 35 H HA 0.450 4.938 4.556 -0.113 0.000 0.310 35 H C -2.378 173.004 175.328 0.089 0.000 1.004 35 H CA -1.948 54.181 56.048 0.135 0.000 1.267 35 H CB 1.997 31.832 29.762 0.122 0.000 1.437 35 H HN 0.505 nan 8.280 nan 0.000 0.498 36 P HA 0.146 nan 4.420 nan 0.000 0.257 36 P C 0.738 178.159 177.300 0.202 0.000 1.325 36 P CA 0.079 63.284 63.100 0.174 0.000 0.850 36 P CB 0.551 32.310 31.700 0.098 0.000 1.324 37 G N 0.281 109.306 108.800 0.375 0.000 2.583 37 G HA2 0.173 4.062 3.960 -0.119 0.000 0.280 37 G HA3 0.173 4.062 3.960 -0.119 0.000 0.280 37 G C 0.667 175.639 174.900 0.120 0.000 1.376 37 G CA -0.386 44.868 45.100 0.256 0.000 1.043 37 G HN -0.032 nan 8.290 nan 0.000 0.538 38 N N -1.327 117.418 118.700 0.076 0.000 2.348 38 N HA 0.109 4.777 4.740 -0.119 0.000 0.183 38 N C 0.560 176.058 175.510 -0.020 0.000 1.094 38 N CA -0.009 53.052 53.050 0.019 0.000 0.885 38 N CB 0.616 39.119 38.487 0.026 0.000 1.065 38 N HN 0.226 nan 8.380 nan 0.000 0.472 39 L N 3.166 124.380 121.223 -0.014 0.000 2.417 39 L HA 0.277 4.546 4.340 -0.119 0.000 0.268 39 L C -1.912 174.900 176.870 -0.096 0.000 1.158 39 L CA -1.536 53.288 54.840 -0.027 0.000 0.819 39 L CB 0.299 42.371 42.059 0.021 0.000 1.112 39 L HN -0.091 nan 8.230 nan 0.000 0.458 40 P HA 0.015 nan 4.420 nan 0.000 0.272 40 P C -0.066 177.191 177.300 -0.071 0.000 1.230 40 P CA -0.454 62.605 63.100 -0.068 0.000 0.788 40 P CB 0.920 32.602 31.700 -0.029 0.000 0.949 41 K N 2.168 122.528 120.400 -0.068 0.000 2.103 41 K HA -0.196 4.052 4.320 -0.119 0.000 0.207 41 K C 1.722 178.332 176.600 0.016 0.000 1.048 41 K CA 1.826 58.089 56.287 -0.040 0.000 0.930 41 K CB -0.337 32.154 32.500 -0.016 0.000 0.716 41 K HN 0.462 nan 8.250 nan 0.000 0.444 42 N N 0.781 119.495 118.700 0.024 0.000 2.381 42 N HA -0.132 4.537 4.740 -0.119 0.000 0.182 42 N C 1.666 177.218 175.510 0.070 0.000 1.025 42 N CA 1.667 54.751 53.050 0.057 0.000 0.888 42 N CB -0.117 38.391 38.487 0.036 0.000 0.965 42 N HN 0.295 nan 8.380 nan 0.000 0.438 43 V N -3.477 116.466 119.914 0.048 0.000 2.922 43 V HA 0.333 4.382 4.120 -0.119 0.000 0.242 43 V C 1.329 177.482 176.094 0.098 0.000 1.094 43 V CA 0.503 62.841 62.300 0.064 0.000 1.106 43 V CB -0.152 31.697 31.823 0.044 0.000 0.799 43 V HN 0.143 nan 8.190 nan 0.000 0.474 44 M N 1.939 121.580 119.600 0.068 0.000 3.262 44 M HA 0.612 5.020 4.480 -0.119 0.000 0.450 44 M C 0.458 176.696 176.300 -0.104 0.000 1.524 44 M CA -0.265 55.090 55.300 0.093 0.000 0.770 44 M CB 0.143 32.800 32.600 0.094 0.000 1.459 44 M HN 0.408 nan 8.290 nan 0.000 0.517 45 G N 0.565 109.325 108.800 -0.067 0.000 2.432 45 G HA2 0.388 4.276 3.960 -0.119 0.000 0.239 45 G HA3 0.388 4.276 3.960 -0.119 0.000 0.239 45 G C -0.764 174.073 174.900 -0.105 0.000 1.291 45 G CA 0.002 45.056 45.100 -0.076 0.000 0.863 45 G HN 0.570 nan 8.290 nan 0.000 0.560 46 H N 0.424 119.668 119.070 0.288 0.000 2.821 46 H HA 0.423 4.911 4.556 -0.114 0.000 0.373 46 H C -0.171 175.322 175.328 0.276 0.000 1.165 46 H CA -0.880 55.317 56.048 0.249 0.000 1.154 46 H CB 2.339 32.231 29.762 0.216 0.000 1.765 46 H HN 0.687 nan 8.280 nan 0.000 0.549 47 N N -0.106 118.857 118.700 0.438 0.000 2.509 47 N HA 0.247 4.915 4.740 -0.119 0.000 0.280 47 N C -1.579 174.240 175.510 0.514 0.000 1.306 47 N CA -0.968 52.330 53.050 0.413 0.000 0.782 47 N CB 1.742 40.422 38.487 0.321 0.000 1.493 47 N HN 0.628 nan 8.380 nan 0.000 0.498 48 W N 0.874 122.315 121.300 0.234 0.000 2.471 48 W HA 0.703 5.324 4.660 -0.065 0.000 0.318 48 W C -1.819 174.713 176.519 0.021 0.000 1.034 48 W CA -0.552 56.874 57.345 0.135 0.000 1.224 48 W CB 1.126 30.589 29.460 0.005 0.000 1.335 48 W HN 0.343 nan 8.180 nan 0.000 0.452 49 V N 7.726 127.202 119.914 -0.730 0.000 2.588 49 V HA 0.454 4.502 4.120 -0.119 0.000 0.304 49 V C -1.047 174.241 176.094 -1.343 0.000 1.042 49 V CA -1.024 60.787 62.300 -0.814 0.000 0.877 49 V CB 1.471 32.797 31.823 -0.827 0.000 0.996 49 V HN 0.419 nan 8.190 nan 0.000 0.425 50 L N 5.042 125.750 121.223 -0.859 0.000 2.313 50 L HA 0.909 5.178 4.340 -0.119 0.000 0.283 50 L C 0.089 176.815 176.870 -0.240 0.000 1.013 50 L CA 0.599 55.060 54.840 -0.632 0.000 0.816 50 L CB 1.722 43.459 42.059 -0.537 0.000 1.236 50 L HN 0.930 nan 8.230 nan 0.000 0.419 51 S N 1.200 116.905 115.700 0.010 0.000 2.705 51 S HA 0.733 5.131 4.470 -0.119 0.000 0.280 51 S C -0.318 174.434 174.600 0.253 0.000 1.174 51 S CA -0.175 58.122 58.200 0.162 0.000 0.823 51 S CB 1.023 64.372 63.200 0.249 0.000 1.162 51 S HN 0.827 nan 8.310 nan 0.000 0.487 52 T N -1.196 113.471 114.554 0.189 0.000 2.860 52 T HA 0.581 4.859 4.350 -0.119 0.000 0.299 52 T C 1.620 176.325 174.700 0.008 0.000 1.045 52 T CA -0.214 61.912 62.100 0.044 0.000 1.071 52 T CB 0.511 69.348 68.868 -0.051 0.000 0.985 52 T HN 1.282 nan 8.240 nan 0.000 0.537 53 A N 1.816 124.599 122.820 -0.062 0.000 1.940 53 A HA 0.083 4.332 4.320 -0.119 0.000 0.219 53 A C 2.656 180.199 177.584 -0.069 0.000 1.176 53 A CA 1.928 53.928 52.037 -0.062 0.000 0.631 53 A CB -1.542 17.411 19.000 -0.079 0.000 0.814 53 A HN 1.283 nan 8.150 nan 0.000 0.446 54 A N -0.402 122.377 122.820 -0.069 0.000 1.940 54 A HA -0.176 4.072 4.320 -0.119 0.000 0.219 54 A C 1.613 179.167 177.584 -0.050 0.000 1.176 54 A CA 1.888 53.890 52.037 -0.058 0.000 0.631 54 A CB -0.371 18.597 19.000 -0.053 0.000 0.814 54 A HN 0.465 nan 8.150 nan 0.000 0.446 55 D N -1.563 118.818 120.400 -0.032 0.000 2.360 55 D HA 0.073 4.641 4.640 -0.119 0.000 0.210 55 D C 1.658 177.922 176.300 -0.061 0.000 1.047 55 D CA 0.359 54.345 54.000 -0.023 0.000 0.854 55 D CB -0.048 40.765 40.800 0.020 0.000 0.936 55 D HN 0.545 nan 8.370 nan 0.000 0.514 56 M N 0.546 120.075 119.600 -0.118 0.000 2.082 56 M HA -0.315 4.093 4.480 -0.119 0.000 0.258 56 M C 2.127 178.177 176.300 -0.416 0.000 1.071 56 M CA 1.774 56.865 55.300 -0.347 0.000 1.103 56 M CB 0.123 32.487 32.600 -0.394 0.000 1.307 56 M HN -0.191 nan 8.290 nan 0.000 0.409 57 Q N 0.087 119.722 119.800 -0.274 0.000 2.170 57 Q HA -0.063 4.206 4.340 -0.119 0.000 0.203 57 Q C 1.819 177.731 176.000 -0.147 0.000 0.976 57 Q CA 2.186 57.859 55.803 -0.216 0.000 0.858 57 Q CB -0.904 27.744 28.738 -0.149 0.000 0.907 57 Q HN 0.686 nan 8.270 nan 0.000 0.433 58 G N -0.744 107.992 108.800 -0.107 0.000 2.402 58 G HA2 -0.183 3.705 3.960 -0.119 0.000 0.216 58 G HA3 -0.183 3.705 3.960 -0.119 0.000 0.216 58 G C 1.430 176.303 174.900 -0.046 0.000 1.162 58 G CA 0.943 46.007 45.100 -0.061 0.000 0.777 58 G HN 0.304 nan 8.290 nan 0.000 0.539 59 V N 0.568 120.454 119.914 -0.047 0.000 2.295 59 V HA -0.168 3.881 4.120 -0.119 0.000 0.246 59 V C 3.035 179.134 176.094 0.009 0.000 1.049 59 V CA 1.494 63.803 62.300 0.014 0.000 1.024 59 V CB -0.429 31.467 31.823 0.122 0.000 0.648 59 V HN 0.241 nan 8.190 nan 0.000 0.447 60 V N -0.139 119.718 119.914 -0.094 0.000 2.343 60 V HA -0.275 3.774 4.120 -0.119 0.000 0.247 60 V C 2.544 178.620 176.094 -0.030 0.000 1.051 60 V CA 2.648 64.901 62.300 -0.079 0.000 1.036 60 V CB -0.970 30.727 31.823 -0.210 0.000 0.654 60 V HN 0.613 nan 8.190 nan 0.000 0.451 61 T N -0.465 114.062 114.554 -0.044 0.000 2.770 61 T HA -0.146 4.133 4.350 -0.119 0.000 0.263 61 T C 1.642 176.345 174.700 0.005 0.000 1.039 61 T CA 1.566 63.653 62.100 -0.022 0.000 1.142 61 T CB -0.321 68.527 68.868 -0.033 0.000 0.868 61 T HN 0.493 nan 8.240 nan 0.000 0.435 62 D N 0.915 121.319 120.400 0.006 0.000 2.183 62 D HA 0.009 4.578 4.640 -0.119 0.000 0.203 62 D C 2.354 178.676 176.300 0.037 0.000 0.969 62 D CA 0.950 54.960 54.000 0.016 0.000 0.842 62 D CB -0.724 40.081 40.800 0.008 0.000 0.957 62 D HN 0.458 nan 8.370 nan 0.000 0.484 63 G N 1.152 109.987 108.800 0.058 0.000 2.440 63 G HA2 -0.293 3.596 3.960 -0.119 0.000 0.218 63 G HA3 -0.293 3.596 3.960 -0.119 0.000 0.218 63 G C 1.584 176.592 174.900 0.181 0.000 1.154 63 G CA 0.712 45.878 45.100 0.110 0.000 0.767 63 G HN 0.212 nan 8.290 nan 0.000 0.552 64 M N 0.661 120.358 119.600 0.161 0.000 2.213 64 M HA 0.079 4.487 4.480 -0.119 0.000 0.263 64 M C 2.763 179.145 176.300 0.137 0.000 1.062 64 M CA 1.484 56.907 55.300 0.206 0.000 1.105 64 M CB -0.057 32.600 32.600 0.095 0.000 1.385 64 M HN 0.302 nan 8.290 nan 0.000 0.417 65 A N -0.689 122.173 122.820 0.071 0.000 1.877 65 A HA -0.145 4.104 4.320 -0.119 0.000 0.216 65 A C 2.140 179.732 177.584 0.013 0.000 1.186 65 A CA 2.169 54.227 52.037 0.035 0.000 0.620 65 A CB -0.982 18.030 19.000 0.019 0.000 0.822 65 A HN 0.536 nan 8.150 nan 0.000 0.443 66 S N -1.268 114.437 115.700 0.008 0.000 2.368 66 S HA 0.280 4.679 4.470 -0.119 0.000 0.225 66 S C 1.319 175.856 174.600 -0.104 0.000 1.030 66 S CA 1.232 59.411 58.200 -0.033 0.000 0.999 66 S CB -0.703 62.482 63.200 -0.026 0.000 0.844 66 S HN 1.775 nan 8.310 nan 0.000 0.459 67 G N 0.392 109.100 108.800 -0.154 0.000 2.760 67 G HA2 -0.191 3.698 3.960 -0.119 0.000 0.246 67 G HA3 -0.191 3.698 3.960 -0.119 0.000 0.246 67 G C 0.212 174.587 174.900 -0.876 0.000 1.359 67 G CA -0.165 44.684 45.100 -0.418 0.000 0.861 67 G HN 0.431 nan 8.290 nan 0.000 0.541 68 L N -0.232 120.416 121.223 -0.959 0.000 2.042 68 L HA 0.040 4.309 4.340 -0.119 0.000 0.210 68 L C 2.242 178.890 176.870 -0.370 0.000 1.076 68 L CA 3.157 57.530 54.840 -0.779 0.000 0.749 68 L CB -0.634 41.230 42.059 -0.325 0.000 0.893 68 L HN 0.587 nan 8.230 nan 0.000 0.432 69 D N -0.445 119.806 120.400 -0.249 0.000 2.350 69 D HA -0.077 4.491 4.640 -0.119 0.000 0.216 69 D C 1.243 177.476 176.300 -0.111 0.000 0.968 69 D CA 0.739 54.658 54.000 -0.136 0.000 0.894 69 D CB 0.038 40.782 40.800 -0.094 0.000 0.909 69 D HN 0.345 nan 8.370 nan 0.000 0.520 70 K N 0.538 120.848 120.400 -0.150 0.000 2.478 70 K HA 0.067 4.316 4.320 -0.119 0.000 0.205 70 K C -0.340 176.218 176.600 -0.070 0.000 1.033 70 K CA -0.272 55.962 56.287 -0.089 0.000 1.091 70 K CB 1.034 33.487 32.500 -0.077 0.000 0.844 70 K HN -0.185 nan 8.250 nan 0.000 0.507 71 D N 0.365 120.709 120.400 -0.094 0.000 2.945 71 D HA -0.212 4.357 4.640 -0.119 0.000 0.225 71 D C -0.795 175.563 176.300 0.096 0.000 1.158 71 D CA 0.653 54.660 54.000 0.011 0.000 0.805 71 D CB -1.657 39.197 40.800 0.089 0.000 1.098 71 D HN 0.306 nan 8.370 nan 0.000 0.426 72 Y N -2.598 117.707 120.300 0.009 0.000 3.589 72 Y HA -0.272 4.207 4.550 -0.119 0.000 0.218 72 Y C 0.276 176.180 175.900 0.005 0.000 1.234 72 Y CA 0.680 58.783 58.100 0.005 0.000 1.576 72 Y CB -1.437 37.024 38.460 0.002 0.000 1.487 72 Y HN 0.335 nan 8.280 nan 0.000 0.616 73 L N -0.004 121.259 121.223 0.067 0.000 2.505 73 L HA 0.299 4.567 4.340 -0.119 0.000 0.266 73 L C 0.147 177.007 176.870 -0.017 0.000 0.954 73 L CA -1.139 53.707 54.840 0.010 0.000 0.852 73 L CB 2.073 44.075 42.059 -0.095 0.000 1.282 73 L HN 0.013 nan 8.230 nan 0.000 0.403 74 K N 3.893 124.289 120.400 -0.007 0.000 2.466 74 K HA 0.084 4.332 4.320 -0.119 0.000 0.278 74 K C -2.270 174.314 176.600 -0.025 0.000 1.048 74 K CA -0.928 55.352 56.287 -0.012 0.000 1.088 74 K CB 0.539 33.038 32.500 -0.003 0.000 0.884 74 K HN 0.168 nan 8.250 nan 0.000 0.478 75 P HA 0.010 nan 4.420 nan 0.000 0.271 75 P C -1.119 176.180 177.300 -0.002 0.000 1.216 75 P CA 0.156 63.250 63.100 -0.011 0.000 0.776 75 P CB 0.469 32.168 31.700 -0.001 0.000 0.881 76 D N -0.495 119.910 120.400 0.008 0.000 2.708 76 D HA -0.186 4.383 4.640 -0.119 0.000 0.236 76 D C -0.193 176.114 176.300 0.012 0.000 1.146 76 D CA 1.022 55.034 54.000 0.020 0.000 0.662 76 D CB -1.049 39.765 40.800 0.023 0.000 1.059 76 D HN 0.444 nan 8.370 nan 0.000 0.428 77 D N 0.453 120.851 120.400 -0.004 0.000 2.346 77 D HA 0.077 4.646 4.640 -0.119 0.000 0.260 77 D C 1.335 177.643 176.300 0.014 0.000 1.252 77 D CA 0.255 54.254 54.000 -0.001 0.000 0.895 77 D CB 0.756 41.547 40.800 -0.014 0.000 1.097 77 D HN 0.155 nan 8.370 nan 0.000 0.489 78 S N 3.722 119.434 115.700 0.020 0.000 2.507 78 S HA -0.102 4.297 4.470 -0.119 0.000 0.235 78 S C 1.552 176.171 174.600 0.031 0.000 0.988 78 S CA 0.381 58.598 58.200 0.028 0.000 0.944 78 S CB 0.055 63.271 63.200 0.025 0.000 0.762 78 S HN 0.483 nan 8.310 nan 0.000 0.526 79 R N 0.635 121.152 120.500 0.029 0.000 2.193 79 R HA 0.182 4.450 4.340 -0.119 0.000 0.213 79 R C -0.167 176.162 176.300 0.048 0.000 1.055 79 R CA 0.323 56.447 56.100 0.040 0.000 0.995 79 R CB -0.165 30.158 30.300 0.038 0.000 0.893 79 R HN 0.283 nan 8.270 nan 0.000 0.459 80 V N 2.206 122.140 119.914 0.033 0.000 2.387 80 V HA 0.030 4.079 4.120 -0.119 0.000 0.260 80 V C 1.393 177.499 176.094 0.020 0.000 1.054 80 V CA 0.153 62.465 62.300 0.020 0.000 0.967 80 V CB 0.809 32.623 31.823 -0.016 0.000 1.036 80 V HN 0.187 nan 8.190 nan 0.000 0.481 81 I N 3.703 124.254 120.570 -0.032 0.000 2.286 81 I HA 0.068 4.166 4.170 -0.119 0.000 0.245 81 I C 1.164 177.229 176.117 -0.087 0.000 1.104 81 I CA 1.470 62.718 61.300 -0.087 0.000 1.397 81 I CB 0.088 37.965 38.000 -0.204 0.000 1.072 81 I HN 0.705 nan 8.210 nan 0.000 0.417 82 A N -0.137 122.633 122.820 -0.084 0.000 2.566 82 A HA 0.655 4.903 4.320 -0.119 0.000 0.297 82 A C -1.148 176.540 177.584 0.172 0.000 1.059 82 A CA -0.526 51.533 52.037 0.038 0.000 0.691 82 A CB 0.925 19.880 19.000 -0.076 0.000 1.282 82 A HN 0.347 nan 8.150 nan 0.000 0.401 83 H N -0.232 118.914 119.070 0.125 0.000 3.046 83 H HA 0.739 5.223 4.556 -0.120 0.000 0.363 83 H C -0.613 174.841 175.328 0.210 0.000 1.203 83 H CA 0.072 56.210 56.048 0.150 0.000 1.169 83 H CB 0.929 30.719 29.762 0.047 0.000 1.851 83 H HN 0.891 nan 8.280 nan 0.000 0.546 84 T N -0.300 114.407 114.554 0.254 0.000 2.847 84 T HA 0.375 4.653 4.350 -0.119 0.000 0.279 84 T C 0.298 175.115 174.700 0.195 0.000 0.984 84 T CA -0.957 61.235 62.100 0.153 0.000 0.988 84 T CB 1.265 70.267 68.868 0.222 0.000 1.040 84 T HN 0.565 nan 8.240 nan 0.000 0.528 85 K N 0.149 120.633 120.400 0.140 0.000 2.230 85 K HA 0.332 4.580 4.320 -0.119 0.000 0.253 85 K C -0.108 176.615 176.600 0.205 0.000 1.008 85 K CA -0.760 55.630 56.287 0.173 0.000 0.910 85 K CB 0.203 32.769 32.500 0.109 0.000 0.994 85 K HN 0.455 nan 8.250 nan 0.000 0.495 86 L N 3.550 124.891 121.223 0.196 0.000 2.410 86 L HA 0.222 4.491 4.340 -0.119 0.000 0.273 86 L C -0.465 176.503 176.870 0.163 0.000 1.152 86 L CA 0.438 55.399 54.840 0.201 0.000 0.855 86 L CB -0.011 42.159 42.059 0.185 0.000 1.129 86 L HN 0.481 nan 8.230 nan 0.000 0.463 87 I N 2.046 122.731 120.570 0.192 0.000 2.608 87 I HA 0.887 4.986 4.170 -0.119 0.000 0.295 87 I C 0.190 176.375 176.117 0.113 0.000 1.049 87 I CA -0.624 60.766 61.300 0.150 0.000 1.063 87 I CB 1.873 39.980 38.000 0.178 0.000 1.248 87 I HN 0.616 nan 8.210 nan 0.000 0.424 88 G N 2.170 110.953 108.800 -0.028 0.000 2.753 88 G HA2 0.413 4.301 3.960 -0.119 0.000 0.285 88 G HA3 0.413 4.301 3.960 -0.119 0.000 0.285 88 G C -0.566 174.060 174.900 -0.457 0.000 1.344 88 G CA -0.730 44.214 45.100 -0.260 0.000 1.050 88 G HN 0.819 nan 8.290 nan 0.000 0.532 89 S N -1.250 114.091 115.700 -0.599 0.000 2.558 89 S HA 0.364 4.763 4.470 -0.119 0.000 0.293 89 S C 1.598 176.121 174.600 -0.129 0.000 1.292 89 S CA 1.372 59.340 58.200 -0.386 0.000 1.063 89 S CB -0.132 62.938 63.200 -0.217 0.000 0.831 89 S HN 2.421 nan 8.310 nan 0.000 0.499 90 G N 3.117 111.904 108.800 -0.023 0.000 2.162 90 G HA2 -0.201 3.688 3.960 -0.119 0.000 0.260 90 G HA3 -0.201 3.688 3.960 -0.119 0.000 0.260 90 G C -0.147 174.769 174.900 0.026 0.000 0.976 90 G CA 0.565 45.673 45.100 0.013 0.000 0.655 90 G HN 0.769 nan 8.290 nan 0.000 0.533 91 E N -0.245 119.982 120.200 0.045 0.000 2.281 91 E HA 0.688 4.967 4.350 -0.119 0.000 0.262 91 E C -0.029 176.628 176.600 0.095 0.000 0.933 91 E CA -0.869 55.565 56.400 0.057 0.000 0.809 91 E CB 1.534 31.261 29.700 0.045 0.000 1.242 91 E HN 0.464 nan 8.360 nan 0.000 0.418 92 K N 0.758 121.201 120.400 0.073 0.000 2.546 92 K HA 0.604 4.853 4.320 -0.119 0.000 0.264 92 K C -1.823 174.808 176.600 0.052 0.000 0.937 92 K CA -0.845 55.483 56.287 0.069 0.000 0.833 92 K CB 2.245 34.768 32.500 0.038 0.000 1.378 92 K HN 0.355 nan 8.250 nan 0.000 0.432 93 D N 0.296 120.728 120.400 0.053 0.000 2.756 93 D HA 0.426 4.995 4.640 -0.119 0.000 0.226 93 D C -1.477 174.821 176.300 -0.004 0.000 1.186 93 D CA -0.258 53.761 54.000 0.032 0.000 0.845 93 D CB 2.610 43.449 40.800 0.064 0.000 1.610 93 D HN 0.525 nan 8.370 nan 0.000 0.465 94 S N 0.754 116.435 115.700 -0.032 0.000 2.513 94 S HA 0.710 5.109 4.470 -0.119 0.000 0.299 94 S C -1.310 173.252 174.600 -0.063 0.000 1.087 94 S CA -0.710 57.442 58.200 -0.080 0.000 1.012 94 S CB 1.819 64.958 63.200 -0.101 0.000 1.044 94 S HN 0.355 nan 8.310 nan 0.000 0.485 95 V N 2.873 122.741 119.914 -0.076 0.000 2.709 95 V HA 0.716 4.764 4.120 -0.119 0.000 0.308 95 V C -0.873 175.212 176.094 -0.015 0.000 1.062 95 V CA -0.118 62.176 62.300 -0.009 0.000 0.901 95 V CB 2.272 34.144 31.823 0.080 0.000 1.003 95 V HN 0.928 nan 8.190 nan 0.000 0.425 96 T N 7.402 121.959 114.554 0.006 0.000 2.829 96 T HA 0.767 5.045 4.350 -0.119 0.000 0.280 96 T C -0.888 173.871 174.700 0.099 0.000 0.999 96 T CA -0.121 61.941 62.100 -0.063 0.000 0.983 96 T CB 1.096 69.899 68.868 -0.109 0.000 0.968 96 T HN 0.670 nan 8.240 nan 0.000 0.446 97 F N -0.699 119.272 119.950 0.035 0.000 2.629 97 F HA 0.710 5.156 4.527 -0.134 0.000 0.316 97 F C -0.803 175.025 175.800 0.046 0.000 1.081 97 F CA -1.460 56.567 58.000 0.046 0.000 0.954 97 F CB 0.865 39.907 39.000 0.069 0.000 1.337 97 F HN 0.207 nan 8.300 nan 0.000 0.474 98 D N 1.356 121.896 120.400 0.232 0.000 2.308 98 D HA 0.196 4.764 4.640 -0.119 0.000 0.251 98 D C 1.159 177.582 176.300 0.204 0.000 1.127 98 D CA -0.141 53.934 54.000 0.124 0.000 0.876 98 D CB 2.324 43.185 40.800 0.101 0.000 1.176 98 D HN 0.473 nan 8.370 nan 0.000 0.446 99 V N 2.334 122.299 119.914 0.085 0.000 2.913 99 V HA -0.218 3.830 4.120 -0.119 0.000 0.260 99 V C 2.322 178.469 176.094 0.089 0.000 1.098 99 V CA 1.875 64.233 62.300 0.097 0.000 1.121 99 V CB -0.574 31.261 31.823 0.020 0.000 0.714 99 V HN 0.601 nan 8.190 nan 0.000 0.487 100 S N -0.263 115.483 115.700 0.077 0.000 2.447 100 S HA -0.181 4.217 4.470 -0.119 0.000 0.233 100 S C 1.976 176.617 174.600 0.068 0.000 1.006 100 S CA 1.142 59.380 58.200 0.063 0.000 0.957 100 S CB -0.377 62.854 63.200 0.052 0.000 0.773 100 S HN 0.495 nan 8.310 nan 0.000 0.507 101 K N 0.787 121.237 120.400 0.084 0.000 2.209 101 K HA 0.238 4.487 4.320 -0.119 0.000 0.204 101 K C 0.832 177.439 176.600 0.011 0.000 1.048 101 K CA 0.484 56.803 56.287 0.053 0.000 0.940 101 K CB -0.871 31.657 32.500 0.047 0.000 0.729 101 K HN 0.590 nan 8.250 nan 0.000 0.451 102 L N 1.760 122.972 121.223 -0.018 0.000 2.290 102 L HA 0.303 4.571 4.340 -0.119 0.000 0.284 102 L C 0.416 177.356 176.870 0.117 0.000 1.078 102 L CA -0.425 54.362 54.840 -0.090 0.000 0.815 102 L CB 0.794 42.747 42.059 -0.175 0.000 1.162 102 L HN 0.029 nan 8.230 nan 0.000 0.435 103 K N 2.609 123.188 120.400 0.299 0.000 2.156 103 K HA 0.347 4.596 4.320 -0.119 0.000 0.250 103 K C -0.281 176.442 176.600 0.203 0.000 0.955 103 K CA -0.767 55.647 56.287 0.211 0.000 0.855 103 K CB 1.720 34.321 32.500 0.167 0.000 1.101 103 K HN 0.411 nan 8.250 nan 0.000 0.434 104 E N -0.248 120.020 120.200 0.112 0.000 2.366 104 E HA 0.197 4.475 4.350 -0.119 0.000 0.266 104 E C 0.576 177.202 176.600 0.043 0.000 1.051 104 E CA 0.177 56.623 56.400 0.077 0.000 0.884 104 E CB 0.672 30.403 29.700 0.053 0.000 1.006 104 E HN 0.798 nan 8.360 nan 0.000 0.417 105 G N 1.968 110.781 108.800 0.021 0.000 2.160 105 G HA2 -0.278 3.610 3.960 -0.119 0.000 0.251 105 G HA3 -0.278 3.610 3.960 -0.119 0.000 0.251 105 G C 0.187 175.056 174.900 -0.051 0.000 1.008 105 G CA 0.894 45.988 45.100 -0.010 0.000 0.724 105 G HN 0.390 nan 8.290 nan 0.000 0.514 106 E N -0.377 119.771 120.200 -0.087 0.000 2.312 106 E HA 0.660 4.938 4.350 -0.119 0.000 0.267 106 E C -0.402 175.958 176.600 -0.401 0.000 0.894 106 E CA -0.766 55.473 56.400 -0.267 0.000 0.773 106 E CB 0.922 30.413 29.700 -0.349 0.000 1.241 106 E HN 0.094 nan 8.360 nan 0.000 0.432 107 Q N 2.366 121.876 119.800 -0.485 0.000 2.333 107 Q HA 0.347 4.615 4.340 -0.119 0.000 0.265 107 Q C -1.112 174.588 176.000 -0.499 0.000 0.989 107 Q CA -0.471 55.125 55.803 -0.346 0.000 0.842 107 Q CB 1.262 29.896 28.738 -0.175 0.000 1.262 107 Q HN 0.493 nan 8.270 nan 0.000 0.451 108 Y N 1.361 121.675 120.300 0.024 0.000 2.468 108 Y HA 0.569 5.048 4.550 -0.119 0.000 0.342 108 Y C 0.224 176.156 175.900 0.054 0.000 1.021 108 Y CA -0.851 57.267 58.100 0.030 0.000 1.079 108 Y CB 1.598 40.073 38.460 0.025 0.000 1.226 108 Y HN 0.359 nan 8.280 nan 0.000 0.460 109 M N 4.147 123.879 119.600 0.220 0.000 2.393 109 M HA 0.376 4.784 4.480 -0.119 0.000 0.299 109 M C -1.087 175.303 176.300 0.150 0.000 1.103 109 M CA -0.915 54.474 55.300 0.148 0.000 0.910 109 M CB 1.732 34.390 32.600 0.097 0.000 1.659 109 M HN 0.665 nan 8.290 nan 0.000 0.445 110 F N 1.859 121.784 119.950 -0.043 0.000 2.483 110 F HA 0.987 5.496 4.527 -0.030 0.000 0.329 110 F C -1.089 174.619 175.800 -0.153 0.000 1.064 110 F CA -1.085 56.615 58.000 -0.500 0.000 0.986 110 F CB 1.249 39.823 39.000 -0.711 0.000 1.218 110 F HN 0.529 nan 8.300 nan 0.000 0.484 111 F N -0.026 119.806 119.950 -0.197 0.000 2.799 111 F HA 0.472 4.931 4.527 -0.113 0.000 0.316 111 F C -1.545 174.402 175.800 0.244 0.000 1.155 111 F CA -1.955 56.076 58.000 0.051 0.000 0.916 111 F CB 0.139 39.096 39.000 -0.071 0.000 1.294 111 F HN 0.855 nan 8.300 nan 0.000 0.447 112 C N 2.024 121.644 119.300 0.532 0.000 2.369 112 C HA 0.778 5.166 4.460 -0.119 0.000 0.358 112 C C 1.345 176.532 174.990 0.329 0.000 1.274 112 C CA 0.435 59.673 59.018 0.366 0.000 1.935 112 C CB 0.003 27.850 27.740 0.178 0.000 2.431 112 C HN 1.093 nan 8.230 nan 0.000 0.545 113 A N 4.677 127.657 122.820 0.265 0.000 2.218 113 A HA 0.512 4.760 4.320 -0.119 0.000 0.209 113 A C 1.309 178.850 177.584 -0.072 0.000 1.168 113 A CA 0.732 52.891 52.037 0.204 0.000 0.804 113 A CB -0.550 18.604 19.000 0.256 0.000 0.834 113 A HN 1.456 nan 8.150 nan 0.000 0.482 114 A N 0.382 123.051 122.820 -0.252 0.000 2.561 114 A HA 0.443 4.691 4.320 -0.119 0.000 0.234 114 A C 0.955 177.956 177.584 -0.972 0.000 1.055 114 A CA 0.200 51.674 52.037 -0.937 0.000 0.756 114 A CB -0.381 18.029 19.000 -0.983 0.000 0.986 114 A HN 1.605 nan 8.150 nan 0.000 0.505 115 A N 1.946 123.973 122.820 -1.322 0.000 2.550 115 A HA 0.471 4.719 4.320 -0.119 0.000 0.263 115 A C 1.579 179.032 177.584 -0.219 0.000 1.065 115 A CA 1.180 52.890 52.037 -0.545 0.000 0.786 115 A CB -1.262 17.557 19.000 -0.300 0.000 0.985 115 A HN 2.744 nan 8.150 nan 0.000 0.518 116 A N 1.843 124.611 122.820 -0.086 0.000 3.553 116 A HA -0.236 4.012 4.320 -0.119 0.000 0.261 116 A C 1.200 178.852 177.584 0.114 0.000 1.096 116 A CA 1.610 53.663 52.037 0.026 0.000 1.308 116 A CB -2.857 16.173 19.000 0.051 0.000 1.084 116 A HN 1.084 nan 8.150 nan 0.000 0.914 117 H N -0.884 118.130 119.070 -0.094 0.000 2.470 117 H HA 0.177 4.660 4.556 -0.122 0.000 0.289 117 H C 2.563 177.847 175.328 -0.073 0.000 1.033 117 H CA 0.776 56.778 56.048 -0.076 0.000 1.331 117 H CB 0.086 29.813 29.762 -0.057 0.000 1.414 117 H HN 0.804 nan 8.280 nan 0.000 0.545 118 A N 1.466 124.331 122.820 0.076 0.000 1.972 118 A HA -0.142 4.106 4.320 -0.119 0.000 0.219 118 A C 2.603 180.176 177.584 -0.019 0.000 1.169 118 A CA 1.189 53.247 52.037 0.035 0.000 0.635 118 A CB -0.677 18.296 19.000 -0.044 0.000 0.810 118 A HN 0.455 nan 8.150 nan 0.000 0.446 119 A N -0.292 122.509 122.820 -0.031 0.000 1.917 119 A HA 0.051 4.300 4.320 -0.119 0.000 0.219 119 A C 2.411 179.969 177.584 -0.043 0.000 1.182 119 A CA 2.483 54.493 52.037 -0.043 0.000 0.633 119 A CB -0.794 18.183 19.000 -0.038 0.000 0.819 119 A HN 1.121 nan 8.150 nan 0.000 0.448 120 A N -1.792 120.997 122.820 -0.052 0.000 2.014 120 A HA 0.434 4.682 4.320 -0.119 0.000 0.210 120 A C 1.257 178.808 177.584 -0.054 0.000 1.188 120 A CA 0.384 52.384 52.037 -0.062 0.000 0.731 120 A CB -0.030 18.911 19.000 -0.099 0.000 0.858 120 A HN 0.437 nan 8.150 nan 0.000 0.464 121 M N 1.931 121.488 119.600 -0.071 0.000 2.495 121 M HA 0.294 4.703 4.480 -0.119 0.000 0.346 121 M C -0.796 175.632 176.300 0.212 0.000 1.251 121 M CA -0.003 55.251 55.300 -0.078 0.000 1.249 121 M CB 0.076 32.387 32.600 -0.482 0.000 1.229 121 M HN 0.433 nan 8.290 nan 0.000 0.450 122 K N 0.574 121.075 120.400 0.170 0.000 2.607 122 K HA 0.918 5.167 4.320 -0.119 0.000 0.287 122 K C -1.000 175.317 176.600 -0.471 0.000 0.996 122 K CA -1.106 55.094 56.287 -0.145 0.000 0.876 122 K CB 1.849 34.292 32.500 -0.094 0.000 1.496 122 K HN 0.459 nan 8.250 nan 0.000 0.415 123 G N 0.113 108.278 108.800 -1.059 0.000 2.489 123 G HA2 0.486 4.374 3.960 -0.119 0.000 0.305 123 G HA3 0.486 4.374 3.960 -0.119 0.000 0.305 123 G C -1.398 173.244 174.900 -0.431 0.000 1.311 123 G CA -0.341 44.352 45.100 -0.678 0.000 0.813 123 G HN 0.865 nan 8.290 nan 0.000 0.480 124 T N -1.723 112.870 114.554 0.064 0.000 2.902 124 T HA 0.727 5.005 4.350 -0.119 0.000 0.283 124 T C -0.483 174.448 174.700 0.386 0.000 1.009 124 T CA -0.602 61.607 62.100 0.180 0.000 1.051 124 T CB 1.885 70.826 68.868 0.122 0.000 0.999 124 T HN 0.905 nan 8.240 nan 0.000 0.474 125 L N 1.907 123.332 121.223 0.336 0.000 2.381 125 L HA 0.714 4.983 4.340 -0.119 0.000 0.274 125 L C -1.018 175.984 176.870 0.220 0.000 0.988 125 L CA -0.216 54.794 54.840 0.283 0.000 0.824 125 L CB 2.040 44.281 42.059 0.303 0.000 1.263 125 L HN 0.957 nan 8.230 nan 0.000 0.410 126 T N 5.022 119.653 114.554 0.128 0.000 2.971 126 T HA 0.454 4.732 4.350 -0.119 0.000 0.304 126 T C -0.460 174.265 174.700 0.042 0.000 1.038 126 T CA -0.546 61.623 62.100 0.114 0.000 1.007 126 T CB 1.557 70.480 68.868 0.091 0.000 1.055 126 T HN 0.386 nan 8.240 nan 0.000 0.451 127 L N 3.088 124.345 121.223 0.056 0.000 2.426 127 L HA 0.484 4.753 4.340 -0.119 0.000 0.271 127 L C 0.640 177.519 176.870 0.016 0.000 1.169 127 L CA 0.201 55.048 54.840 0.013 0.000 0.836 127 L CB 0.320 42.402 42.059 0.038 0.000 1.112 127 L HN 0.491 nan 8.230 nan 0.000 0.465 128 K N 0.000 120.399 120.400 -0.001 0.000 2.780 128 K HA 0.000 4.249 4.320 -0.119 0.000 0.191 128 K CA 0.000 56.291 56.287 0.008 0.000 0.838 128 K CB 0.000 32.505 32.500 0.009 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543