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 2fh5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMVDFFTIFS KGGLVLWcFQ GVSDScTGPV NALIRSVLLQ EXXXXXXXTH DATA SEQUENCE EALTLKYKLD NQFELVFVVG FQKILTLTYV DKLIDDVHRL FRDKYRTEIQ DATA SEQUENCE QQSALSLLNG TFDFQNDFLR LLREAEESSK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.702 174.600 0.171 0.000 1.055 0 S CA 0.000 58.292 58.200 0.154 0.000 1.107 0 S CB 0.000 63.332 63.200 0.220 0.000 0.593 1 M N 3.836 123.520 119.600 0.139 0.000 2.213 1 M HA 0.242 4.723 4.480 0.001 0.000 0.263 1 M C -0.271 176.168 176.300 0.233 0.000 1.062 1 M CA 1.923 57.305 55.300 0.136 0.000 1.105 1 M CB 0.050 32.684 32.600 0.057 0.000 1.385 1 M HN 0.415 nan 8.290 nan 0.000 0.417 2 V N 0.238 120.337 119.914 0.309 0.000 2.888 2 V HA 0.237 4.358 4.120 0.001 0.000 0.309 2 V C -0.747 175.658 176.094 0.519 0.000 1.114 2 V CA -0.822 61.743 62.300 0.442 0.000 0.940 2 V CB 2.166 34.283 31.823 0.489 0.000 1.021 2 V HN 0.222 nan 8.190 nan 0.000 0.426 3 D N 2.177 122.884 120.400 0.512 0.000 2.449 3 D HA 0.206 4.847 4.640 0.001 0.000 0.210 3 D C -0.472 176.152 176.300 0.541 0.000 1.094 3 D CA 0.752 55.031 54.000 0.465 0.000 0.846 3 D CB 1.512 42.495 40.800 0.305 0.000 1.003 3 D HN 0.317 nan 8.370 nan 0.000 0.504 4 F N 0.927 121.128 119.950 0.418 0.000 2.615 4 F HA 0.498 5.026 4.527 0.001 0.000 0.312 4 F C -2.239 173.822 175.800 0.436 0.000 1.119 4 F CA -1.182 57.024 58.000 0.343 0.000 0.979 4 F CB 1.839 40.942 39.000 0.173 0.000 1.266 4 F HN -0.313 nan 8.300 nan 0.000 0.444 5 F N 4.180 123.733 119.950 -0.662 0.000 2.651 5 F HA 0.543 5.071 4.527 0.001 0.000 0.329 5 F C -1.205 174.177 175.800 -0.696 0.000 1.186 5 F CA -0.349 57.394 58.000 -0.428 0.000 1.046 5 F CB 1.694 40.632 39.000 -0.103 0.000 1.296 5 F HN 0.584 nan 8.300 nan 0.000 0.497 6 T N 6.800 121.281 114.554 -0.122 0.000 2.909 6 T HA 0.764 5.114 4.350 0.001 0.000 0.299 6 T C -1.342 173.434 174.700 0.127 0.000 1.073 6 T CA -0.436 61.632 62.100 -0.055 0.000 0.999 6 T CB 1.075 69.884 68.868 -0.098 0.000 1.098 6 T HN 0.447 nan 8.240 nan 0.000 0.477 7 I N 5.785 126.379 120.570 0.041 0.000 2.418 7 I HA 0.552 4.723 4.170 0.001 0.000 0.287 7 I C -0.951 175.011 176.117 -0.259 0.000 1.008 7 I CA -0.930 60.153 61.300 -0.363 0.000 1.104 7 I CB 1.183 38.768 38.000 -0.692 0.000 1.264 7 I HN 0.626 nan 8.210 nan 0.000 0.438 8 F N 3.326 123.042 119.950 -0.391 0.000 2.613 8 F HA 0.742 5.269 4.527 0.001 0.000 0.314 8 F C 0.057 175.695 175.800 -0.269 0.000 1.075 8 F CA -1.125 56.703 58.000 -0.287 0.000 0.945 8 F CB 0.958 39.848 39.000 -0.183 0.000 1.310 8 F HN 0.383 nan 8.300 nan 0.000 0.467 9 S N 0.386 116.084 115.700 -0.004 0.000 2.603 9 S HA 0.310 4.781 4.470 0.001 0.000 0.268 9 S C 0.555 175.184 174.600 0.049 0.000 1.317 9 S CA -0.707 57.469 58.200 -0.041 0.000 1.012 9 S CB 1.300 64.495 63.200 -0.008 0.000 0.926 9 S HN 0.819 nan 8.310 nan 0.000 0.539 10 K N 1.075 121.476 120.400 0.002 0.000 2.362 10 K HA -0.024 4.297 4.320 0.001 0.000 0.200 10 K C 2.006 178.641 176.600 0.058 0.000 1.046 10 K CA 0.947 57.253 56.287 0.031 0.000 0.952 10 K CB -0.683 31.818 32.500 0.001 0.000 0.753 10 K HN 0.851 nan 8.250 nan 0.000 0.466 11 G N 0.158 108.987 108.800 0.048 0.000 2.534 11 G HA2 -0.048 3.913 3.960 0.001 0.000 0.217 11 G HA3 -0.048 3.913 3.960 0.001 0.000 0.217 11 G C 0.929 175.850 174.900 0.035 0.000 1.128 11 G CA 0.727 45.849 45.100 0.036 0.000 0.784 11 G HN 0.423 nan 8.290 nan 0.000 0.542 12 G N -1.151 107.692 108.800 0.071 0.000 2.184 12 G HA2 -0.212 3.749 3.960 0.001 0.000 0.206 12 G HA3 -0.212 3.749 3.960 0.001 0.000 0.206 12 G C 0.221 175.113 174.900 -0.013 0.000 0.995 12 G CA -0.040 45.075 45.100 0.024 0.000 0.651 12 G HN 0.439 nan 8.290 nan 0.000 0.511 13 L N 2.215 123.453 121.223 0.024 0.000 2.315 13 L HA 0.511 4.852 4.340 0.001 0.000 0.283 13 L C 0.827 177.699 176.870 0.003 0.000 1.089 13 L CA -0.663 54.172 54.840 -0.008 0.000 0.833 13 L CB 1.322 43.373 42.059 -0.013 0.000 1.170 13 L HN 0.011 nan 8.230 nan 0.000 0.442 14 V N 6.578 126.472 119.914 -0.034 0.000 2.479 14 V HA -0.013 4.107 4.120 0.001 0.000 0.281 14 V C 1.083 177.136 176.094 -0.068 0.000 1.031 14 V CA 0.169 62.458 62.300 -0.018 0.000 1.038 14 V CB 1.053 32.836 31.823 -0.067 0.000 0.981 14 V HN 0.739 nan 8.190 nan 0.000 0.478 15 L N 3.779 124.921 121.223 -0.135 0.000 2.316 15 L HA 0.327 4.667 4.340 0.001 0.000 0.207 15 L C 0.378 177.242 176.870 -0.010 0.000 1.070 15 L CA 0.494 55.153 54.840 -0.301 0.000 0.820 15 L CB 0.241 41.843 42.059 -0.762 0.000 0.992 15 L HN 0.676 nan 8.230 nan 0.000 0.466 16 W N 0.533 121.740 121.300 -0.155 0.000 3.419 16 W HA 0.455 5.115 4.660 0.001 0.000 0.298 16 W C -1.672 174.820 176.519 -0.046 0.000 1.260 16 W CA -1.529 55.801 57.345 -0.025 0.000 1.199 16 W CB 1.210 30.725 29.460 0.092 0.000 1.349 16 W HN -0.009 nan 8.180 nan 0.000 0.557 17 c N 3.876 121.756 118.600 -1.200 0.000 3.082 17 c HA 0.858 5.429 4.570 0.001 0.000 0.324 17 c C -1.454 171.806 174.090 -1.383 0.000 1.210 17 c CA -1.003 54.606 56.329 -1.199 0.000 1.366 17 c CB 0.877 43.063 42.510 -0.541 0.000 1.756 17 c HN 0.861 nan 8.230 nan 0.000 0.485 18 F N 1.640 120.816 119.950 -1.290 0.000 2.532 18 F HA 0.738 5.265 4.527 0.001 0.000 0.321 18 F C -0.041 175.552 175.800 -0.344 0.000 1.089 18 F CA -0.400 57.166 58.000 -0.723 0.000 0.926 18 F CB 1.786 40.379 39.000 -0.678 0.000 1.168 18 F HN 0.874 nan 8.300 nan 0.000 0.459 19 Q N 4.612 123.868 119.800 -0.906 0.000 3.576 19 Q HA 0.453 4.793 4.340 0.001 0.000 0.249 19 Q C -0.515 175.075 176.000 -0.684 0.000 0.771 19 Q CA 0.107 55.572 55.803 -0.562 0.000 0.897 19 Q CB 0.756 29.406 28.738 -0.146 0.000 1.551 19 Q HN 1.346 nan 8.270 nan 0.000 0.388 20 G N -0.591 107.438 108.800 -1.285 0.000 2.712 20 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 20 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 20 G C -0.028 174.634 174.900 -0.398 0.000 1.321 20 G CA -0.402 44.353 45.100 -0.575 0.000 0.813 20 G HN 0.315 nan 8.290 nan 0.000 0.599 21 V N 0.810 120.702 119.914 -0.036 0.000 3.630 21 V HA 0.110 4.230 4.120 0.001 0.000 0.273 21 V C 2.310 178.411 176.094 0.011 0.000 1.248 21 V CA 2.055 64.398 62.300 0.072 0.000 1.170 21 V CB 0.214 32.125 31.823 0.146 0.000 0.899 21 V HN 1.024 nan 8.190 nan 0.000 0.457 22 S N -0.959 114.714 115.700 -0.045 0.000 2.404 22 S HA 0.026 4.497 4.470 0.001 0.000 0.223 22 S C 0.869 175.440 174.600 -0.048 0.000 1.040 22 S CA 0.669 58.848 58.200 -0.034 0.000 0.957 22 S CB 0.210 63.390 63.200 -0.033 0.000 0.826 22 S HN 0.670 nan 8.310 nan 0.000 0.491 23 D N -0.647 119.697 120.400 -0.093 0.000 2.958 23 D HA 0.384 5.024 4.640 0.001 0.000 0.306 23 D C -1.530 174.701 176.300 -0.115 0.000 1.226 23 D CA -0.129 53.822 54.000 -0.081 0.000 1.032 23 D CB 2.027 42.784 40.800 -0.070 0.000 1.400 23 D HN 0.288 nan 8.370 nan 0.000 0.587 24 S N 0.172 115.815 115.700 -0.095 0.000 2.542 24 S HA 0.390 4.861 4.470 0.001 0.000 0.245 24 S C 0.122 174.660 174.600 -0.104 0.000 1.325 24 S CA -0.667 57.466 58.200 -0.112 0.000 1.176 24 S CB -0.624 62.535 63.200 -0.068 0.000 1.045 24 S HN 0.671 nan 8.310 nan 0.000 0.481 25 c N 2.218 120.740 118.600 -0.129 0.000 1.350 25 c HA -0.090 4.481 4.570 0.001 0.000 0.399 25 c C 1.558 175.654 174.090 0.010 0.000 1.119 25 c CA 0.498 56.806 56.329 -0.035 0.000 2.750 25 c CB -2.993 39.473 42.510 -0.073 0.000 2.829 25 c HN 1.050 nan 8.230 nan 0.000 0.177 26 T N -0.281 114.291 114.554 0.029 0.000 3.129 26 T HA 0.548 4.899 4.350 0.001 0.000 0.267 26 T C 0.723 175.421 174.700 -0.003 0.000 1.018 26 T CA 0.718 62.819 62.100 0.002 0.000 0.903 26 T CB 0.343 69.201 68.868 -0.017 0.000 1.067 26 T HN 2.768 nan 8.240 nan 0.000 0.549 27 G N 1.940 110.761 108.800 0.036 0.000 2.576 27 G HA2 0.083 4.044 3.960 0.001 0.000 0.686 27 G HA3 0.083 4.044 3.960 0.001 0.000 0.686 27 G C -2.605 172.130 174.900 -0.275 0.000 1.242 27 G CA -0.544 44.495 45.100 -0.102 0.000 0.819 27 G HN -0.039 nan 8.290 nan 0.000 0.655 28 P HA -0.037 nan 4.420 nan 0.000 0.216 28 P C 2.203 179.352 177.300 -0.253 0.000 1.150 28 P CA 1.459 64.213 63.100 -0.577 0.000 0.837 28 P CB 0.176 31.498 31.700 -0.631 0.000 0.786 29 V N 0.229 120.029 119.914 -0.190 0.000 2.287 29 V HA -0.255 3.865 4.120 0.001 0.000 0.248 29 V C 2.086 178.129 176.094 -0.084 0.000 1.053 29 V CA 2.084 64.314 62.300 -0.116 0.000 1.027 29 V CB -1.232 30.534 31.823 -0.096 0.000 0.646 29 V HN 0.140 nan 8.190 nan 0.000 0.447 30 N N 0.293 118.947 118.700 -0.076 0.000 2.244 30 N HA -0.062 4.679 4.740 0.001 0.000 0.183 30 N C 1.817 177.309 175.510 -0.030 0.000 1.016 30 N CA 1.461 54.484 53.050 -0.046 0.000 0.866 30 N CB -0.420 38.046 38.487 -0.036 0.000 0.980 30 N HN 0.503 nan 8.380 nan 0.000 0.430 31 A N 0.785 123.587 122.820 -0.030 0.000 1.930 31 A HA -0.064 4.256 4.320 0.001 0.000 0.217 31 A C 2.182 179.772 177.584 0.010 0.000 1.175 31 A CA 0.850 52.899 52.037 0.019 0.000 0.627 31 A CB -0.552 18.490 19.000 0.069 0.000 0.815 31 A HN 0.254 nan 8.150 nan 0.000 0.443 32 L N -0.203 121.004 121.223 -0.027 0.000 2.093 32 L HA -0.025 4.316 4.340 0.001 0.000 0.208 32 L C 2.098 178.952 176.870 -0.026 0.000 1.085 32 L CA 1.575 56.401 54.840 -0.023 0.000 0.755 32 L CB -0.382 41.650 42.059 -0.046 0.000 0.904 32 L HN 0.407 nan 8.230 nan 0.000 0.435 33 I N -0.643 119.906 120.570 -0.034 0.000 2.202 33 I HA -0.244 3.926 4.170 0.001 0.000 0.242 33 I C 2.569 178.672 176.117 -0.023 0.000 1.091 33 I CA 1.264 62.541 61.300 -0.038 0.000 1.368 33 I CB -0.299 37.678 38.000 -0.039 0.000 1.058 33 I HN 0.236 nan 8.210 nan 0.000 0.410 34 R N -0.027 120.467 120.500 -0.010 0.000 2.075 34 R HA -0.002 4.338 4.340 0.001 0.000 0.226 34 R C 2.369 178.679 176.300 0.017 0.000 1.114 34 R CA 1.340 57.441 56.100 0.001 0.000 0.972 34 R CB -0.302 29.999 30.300 0.003 0.000 0.869 34 R HN 0.207 nan 8.270 nan 0.000 0.437 35 S N 0.004 115.723 115.700 0.031 0.000 2.446 35 S HA 0.013 4.483 4.470 0.001 0.000 0.225 35 S C 1.828 176.455 174.600 0.044 0.000 1.016 35 S CA 0.619 58.851 58.200 0.053 0.000 0.943 35 S CB 0.402 63.655 63.200 0.088 0.000 0.786 35 S HN 0.060 nan 8.310 nan 0.000 0.508 36 V N 0.697 120.625 119.914 0.022 0.000 2.870 36 V HA 0.171 4.291 4.120 0.001 0.000 0.232 36 V C 1.907 177.990 176.094 -0.019 0.000 1.161 36 V CA 0.180 62.488 62.300 0.015 0.000 1.204 36 V CB -0.769 31.064 31.823 0.017 0.000 1.003 36 V HN 0.308 nan 8.190 nan 0.000 0.499 37 L N 1.066 122.254 121.223 -0.057 0.000 1.990 37 L HA -0.087 4.254 4.340 0.001 0.000 0.213 37 L C 1.793 178.632 176.870 -0.051 0.000 1.072 37 L CA 2.146 56.931 54.840 -0.091 0.000 0.755 37 L CB -1.045 40.951 42.059 -0.106 0.000 0.889 37 L HN 0.314 nan 8.230 nan 0.000 0.432 38 L N 0.345 121.550 121.223 -0.029 0.000 2.682 38 L HA 0.062 4.403 4.340 0.001 0.000 0.240 38 L C 0.742 177.611 176.870 -0.002 0.000 1.178 38 L CA -0.004 54.827 54.840 -0.015 0.000 0.970 38 L CB -0.326 41.726 42.059 -0.011 0.000 1.179 38 L HN 0.400 nan 8.230 nan 0.000 0.435 39 Q N 0.813 120.614 119.800 0.002 0.000 2.106 39 Q HA 0.232 4.572 4.340 0.001 0.000 0.273 39 Q C -0.643 175.369 176.000 0.020 0.000 0.853 39 Q CA 0.065 55.878 55.803 0.016 0.000 1.118 39 Q CB 1.154 29.908 28.738 0.028 0.000 1.240 39 Q HN 0.569 nan 8.270 nan 0.000 0.445 49 H N -0.406 118.665 119.070 0.003 0.000 2.595 49 H HA 0.858 5.415 4.556 0.001 0.000 0.346 49 H C 0.010 175.339 175.328 0.002 0.000 1.181 49 H CA -1.008 55.043 56.048 0.005 0.000 1.242 49 H CB 0.565 30.329 29.762 0.003 0.000 1.652 49 H HN 0.561 nan 8.280 nan 0.000 0.548 50 E N 0.023 120.324 120.200 0.168 0.000 2.409 50 E HA 0.414 4.765 4.350 0.001 0.000 0.257 50 E C -0.220 176.447 176.600 0.111 0.000 1.150 50 E CA 0.096 56.556 56.400 0.101 0.000 0.942 50 E CB 0.911 30.657 29.700 0.078 0.000 0.979 50 E HN 0.770 nan 8.360 nan 0.000 0.447 51 A N 1.362 124.205 122.820 0.039 0.000 2.387 51 A HA 0.642 4.962 4.320 0.001 0.000 0.298 51 A C -1.276 176.280 177.584 -0.047 0.000 1.165 51 A CA -0.615 51.426 52.037 0.007 0.000 0.814 51 A CB 1.083 20.072 19.000 -0.019 0.000 1.357 51 A HN 0.350 nan 8.150 nan 0.000 0.443 52 L N 0.510 121.687 121.223 -0.077 0.000 2.319 52 L HA 0.546 4.886 4.340 0.001 0.000 0.281 52 L C -0.235 176.513 176.870 -0.204 0.000 1.005 52 L CA 0.308 55.075 54.840 -0.123 0.000 0.828 52 L CB 1.695 43.711 42.059 -0.071 0.000 1.227 52 L HN 0.686 nan 8.230 nan 0.000 0.415 53 T N 5.556 119.861 114.554 -0.415 0.000 2.806 53 T HA 0.488 4.838 4.350 0.001 0.000 0.290 53 T C -0.646 173.880 174.700 -0.289 0.000 0.966 53 T CA -0.163 61.672 62.100 -0.443 0.000 1.060 53 T CB 0.895 69.300 68.868 -0.772 0.000 0.927 53 T HN 0.295 nan 8.240 nan 0.000 0.485 54 L N 5.118 126.286 121.223 -0.092 0.000 2.294 54 L HA 0.526 4.867 4.340 0.001 0.000 0.283 54 L C -0.117 176.815 176.870 0.103 0.000 1.015 54 L CA -0.297 54.569 54.840 0.042 0.000 0.831 54 L CB 0.599 42.668 42.059 0.018 0.000 1.217 54 L HN 0.678 nan 8.230 nan 0.000 0.420 55 K N 3.210 123.712 120.400 0.169 0.000 2.444 55 K HA 0.765 5.085 4.320 0.001 0.000 0.252 55 K C -1.468 175.218 176.600 0.144 0.000 0.993 55 K CA -0.871 55.488 56.287 0.120 0.000 0.847 55 K CB 2.045 34.606 32.500 0.103 0.000 1.340 55 K HN 0.334 nan 8.250 nan 0.000 0.446 56 Y N -1.439 118.895 120.300 0.056 0.000 2.602 56 Y HA 0.721 5.271 4.550 0.001 0.000 0.342 56 Y C -1.087 174.822 175.900 0.015 0.000 1.029 56 Y CA -1.214 56.901 58.100 0.025 0.000 1.080 56 Y CB 1.867 40.341 38.460 0.024 0.000 1.284 56 Y HN 0.530 nan 8.280 nan 0.000 0.485 57 K N 2.362 122.892 120.400 0.217 0.000 2.498 57 K HA 0.568 4.888 4.320 0.001 0.000 0.254 57 K C -2.043 174.696 176.600 0.231 0.000 0.933 57 K CA -0.565 55.791 56.287 0.114 0.000 0.806 57 K CB 2.141 34.623 32.500 -0.030 0.000 1.301 57 K HN 0.979 nan 8.250 nan 0.000 0.432 58 L N 1.496 122.818 121.223 0.166 0.000 2.330 58 L HA 0.456 4.796 4.340 0.001 0.000 0.271 58 L C -0.218 176.705 176.870 0.087 0.000 1.013 58 L CA -0.934 53.988 54.840 0.136 0.000 0.816 58 L CB 1.726 43.863 42.059 0.129 0.000 1.287 58 L HN 0.533 nan 8.230 nan 0.000 0.435 59 D N 0.940 121.410 120.400 0.117 0.000 2.446 59 D HA 0.180 4.821 4.640 0.001 0.000 0.251 59 D C 0.040 176.415 176.300 0.125 0.000 1.137 59 D CA -0.312 53.803 54.000 0.190 0.000 0.890 59 D CB 0.955 41.971 40.800 0.359 0.000 1.071 59 D HN 0.409 nan 8.370 nan 0.000 0.528 60 N N 2.342 121.085 118.700 0.071 0.000 2.409 60 N HA -0.114 4.627 4.740 0.001 0.000 0.179 60 N C 1.390 176.872 175.510 -0.045 0.000 1.032 60 N CA 0.439 53.500 53.050 0.018 0.000 0.898 60 N CB 0.245 38.739 38.487 0.012 0.000 0.971 60 N HN 0.596 nan 8.380 nan 0.000 0.441 61 Q N -0.323 119.396 119.800 -0.134 0.000 2.016 61 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 61 Q C 0.426 176.157 176.000 -0.448 0.000 0.978 61 Q CA 1.373 56.942 55.803 -0.390 0.000 0.833 61 Q CB 0.062 28.397 28.738 -0.672 0.000 0.895 61 Q HN 0.248 nan 8.270 nan 0.000 0.427 62 F N 0.699 120.716 119.950 0.112 0.000 2.664 62 F HA 0.252 4.779 4.527 0.001 0.000 0.303 62 F C -0.362 175.483 175.800 0.075 0.000 1.092 62 F CA -0.008 58.056 58.000 0.106 0.000 1.305 62 F CB 0.364 39.456 39.000 0.152 0.000 1.054 62 F HN 0.022 nan 8.300 nan 0.000 0.565 63 E N 1.135 121.424 120.200 0.149 0.000 2.246 63 E HA -0.202 4.148 4.350 0.001 0.000 0.211 63 E C -0.787 175.829 176.600 0.027 0.000 1.278 63 E CA 0.142 56.587 56.400 0.075 0.000 0.694 63 E CB -1.841 27.898 29.700 0.065 0.000 1.166 63 E HN 0.382 nan 8.360 nan 0.000 0.370 64 L N 0.022 121.249 121.223 0.006 0.000 2.341 64 L HA 0.723 5.064 4.340 0.001 0.000 0.267 64 L C 0.071 176.759 176.870 -0.302 0.000 1.009 64 L CA -1.286 53.437 54.840 -0.195 0.000 0.819 64 L CB 2.054 44.006 42.059 -0.178 0.000 1.323 64 L HN -0.103 nan 8.230 nan 0.000 0.425 65 V N 1.377 120.882 119.914 -0.682 0.000 2.588 65 V HA 0.475 4.596 4.120 0.001 0.000 0.304 65 V C -1.074 174.461 176.094 -0.931 0.000 1.042 65 V CA -0.481 61.391 62.300 -0.714 0.000 0.877 65 V CB 1.814 32.954 31.823 -1.138 0.000 0.996 65 V HN 0.367 nan 8.190 nan 0.000 0.425 66 F N 3.286 123.016 119.950 -0.366 0.000 2.427 66 F HA 0.674 5.202 4.527 0.001 0.000 0.348 66 F C -0.028 175.634 175.800 -0.230 0.000 1.125 66 F CA -0.864 56.981 58.000 -0.259 0.000 0.989 66 F CB 1.929 40.846 39.000 -0.138 0.000 1.165 66 F HN 0.164 nan 8.300 nan 0.000 0.442 67 V N 4.638 124.492 119.914 -0.099 0.000 2.448 67 V HA 0.627 4.747 4.120 0.001 0.000 0.295 67 V C -0.831 175.187 176.094 -0.127 0.000 1.025 67 V CA -0.831 61.498 62.300 0.049 0.000 0.859 67 V CB 2.079 34.098 31.823 0.327 0.000 0.988 67 V HN 0.551 nan 8.190 nan 0.000 0.431 68 V N 4.188 124.078 119.914 -0.040 0.000 2.735 68 V HA 0.955 5.076 4.120 0.001 0.000 0.310 68 V C 0.121 176.427 176.094 0.354 0.000 1.061 68 V CA 0.027 62.337 62.300 0.016 0.000 0.913 68 V CB 2.179 33.909 31.823 -0.156 0.000 1.005 68 V HN 0.954 nan 8.190 nan 0.000 0.428 69 G N 5.528 114.628 108.800 0.500 0.000 2.544 69 G HA2 0.747 4.708 3.960 0.001 0.000 0.313 69 G HA3 0.747 4.708 3.960 0.001 0.000 0.313 69 G C -1.313 173.845 174.900 0.431 0.000 1.316 69 G CA -0.470 44.854 45.100 0.373 0.000 0.944 69 G HN 1.108 nan 8.290 nan 0.000 0.489 70 F N -0.392 119.660 119.950 0.169 0.000 2.662 70 F HA 0.731 5.259 4.527 0.001 0.000 0.312 70 F C -0.530 175.343 175.800 0.121 0.000 1.113 70 F CA -1.504 56.594 58.000 0.164 0.000 0.951 70 F CB 1.190 40.288 39.000 0.164 0.000 1.344 70 F HN 0.407 nan 8.300 nan 0.000 0.462 71 Q N 0.869 120.800 119.800 0.218 0.000 2.205 71 Q HA 0.437 4.777 4.340 0.001 0.000 0.249 71 Q C -1.250 174.887 176.000 0.227 0.000 0.948 71 Q CA -1.179 54.687 55.803 0.105 0.000 0.895 71 Q CB 1.254 30.071 28.738 0.131 0.000 1.249 71 Q HN 0.704 nan 8.270 nan 0.000 0.458 72 K N 1.331 121.807 120.400 0.126 0.000 6.281 72 K HA -0.193 4.127 4.320 0.001 0.000 0.629 72 K C 0.238 177.000 176.600 0.270 0.000 1.517 72 K CA -0.239 56.151 56.287 0.171 0.000 1.607 72 K CB -0.435 32.177 32.500 0.187 0.000 1.837 72 K HN 0.665 nan 8.250 nan 0.000 0.354 73 I N 2.838 123.509 120.570 0.169 0.000 2.315 73 I HA -0.265 3.905 4.170 0.001 0.000 0.251 73 I C 1.707 177.975 176.117 0.252 0.000 1.125 73 I CA 1.607 63.044 61.300 0.229 0.000 1.392 73 I CB 0.021 38.076 38.000 0.092 0.000 1.065 73 I HN 0.624 nan 8.210 nan 0.000 0.424 74 L N -0.196 121.133 121.223 0.177 0.000 2.465 74 L HA -0.098 4.243 4.340 0.001 0.000 0.224 74 L C 1.979 178.934 176.870 0.142 0.000 1.145 74 L CA 1.310 56.228 54.840 0.131 0.000 0.834 74 L CB -0.969 41.150 42.059 0.100 0.000 0.944 74 L HN 0.433 nan 8.230 nan 0.000 0.451 75 T N -3.365 111.311 114.554 0.203 0.000 3.169 75 T HA -0.018 4.333 4.350 0.001 0.000 0.250 75 T C 1.678 176.395 174.700 0.028 0.000 1.111 75 T CA -0.153 62.067 62.100 0.200 0.000 1.010 75 T CB -0.065 68.936 68.868 0.222 0.000 0.984 75 T HN 0.129 nan 8.240 nan 0.000 0.537 76 L N 2.446 123.675 121.223 0.009 0.000 2.089 76 L HA -0.117 4.223 4.340 0.001 0.000 0.213 76 L C 2.261 179.021 176.870 -0.182 0.000 1.079 76 L CA 2.022 56.782 54.840 -0.133 0.000 0.758 76 L CB -1.391 40.701 42.059 0.056 0.000 0.891 76 L HN 0.289 nan 8.230 nan 0.000 0.433 77 T N -1.420 113.020 114.554 -0.190 0.000 2.737 77 T HA -0.173 4.178 4.350 0.001 0.000 0.265 77 T C 1.660 176.182 174.700 -0.296 0.000 1.038 77 T CA 1.867 63.800 62.100 -0.278 0.000 1.144 77 T CB -0.460 68.166 68.868 -0.402 0.000 0.866 77 T HN 0.369 nan 8.240 nan 0.000 0.434 78 Y N 1.005 121.254 120.300 -0.086 0.000 2.200 78 Y HA -0.047 4.504 4.550 0.001 0.000 0.290 78 Y C 2.588 178.419 175.900 -0.114 0.000 1.137 78 Y CA 0.013 58.065 58.100 -0.081 0.000 1.163 78 Y CB -1.078 37.345 38.460 -0.061 0.000 0.988 78 Y HN -0.003 nan 8.280 nan 0.000 0.518 79 V N 0.048 119.914 119.914 -0.080 0.000 2.295 79 V HA -0.274 3.846 4.120 0.001 0.000 0.246 79 V C 1.876 177.903 176.094 -0.111 0.000 1.049 79 V CA 2.158 64.340 62.300 -0.197 0.000 1.024 79 V CB -0.545 30.850 31.823 -0.715 0.000 0.648 79 V HN 0.297 nan 8.190 nan 0.000 0.447 80 D N -0.122 120.195 120.400 -0.138 0.000 2.149 80 D HA -0.148 4.493 4.640 0.001 0.000 0.198 80 D C 2.295 178.577 176.300 -0.029 0.000 0.990 80 D CA 1.173 55.125 54.000 -0.080 0.000 0.839 80 D CB -0.138 40.606 40.800 -0.093 0.000 0.948 80 D HN 0.411 nan 8.370 nan 0.000 0.460 81 K N -0.225 120.162 120.400 -0.023 0.000 2.097 81 K HA -0.084 4.236 4.320 0.001 0.000 0.205 81 K C 1.964 178.587 176.600 0.038 0.000 1.050 81 K CA 0.286 56.576 56.287 0.005 0.000 0.938 81 K CB -0.126 32.383 32.500 0.016 0.000 0.718 81 K HN 0.055 nan 8.250 nan 0.000 0.442 82 L N 1.743 123.001 121.223 0.059 0.000 2.042 82 L HA -0.157 4.184 4.340 0.001 0.000 0.210 82 L C 1.826 178.804 176.870 0.180 0.000 1.076 82 L CA 1.570 56.464 54.840 0.090 0.000 0.749 82 L CB -0.258 41.864 42.059 0.106 0.000 0.893 82 L HN 0.149 nan 8.230 nan 0.000 0.432 83 I N -0.510 120.176 120.570 0.193 0.000 2.179 83 I HA -0.285 3.886 4.170 0.001 0.000 0.242 83 I C 2.098 178.269 176.117 0.090 0.000 1.088 83 I CA 1.474 62.907 61.300 0.223 0.000 1.357 83 I CB -0.654 37.396 38.000 0.082 0.000 1.051 83 I HN 0.279 nan 8.210 nan 0.000 0.409 84 D N 0.969 121.397 120.400 0.047 0.000 2.123 84 D HA -0.183 4.458 4.640 0.001 0.000 0.196 84 D C 1.759 178.085 176.300 0.043 0.000 0.992 84 D CA 1.340 55.359 54.000 0.032 0.000 0.833 84 D CB -0.370 40.435 40.800 0.008 0.000 0.954 84 D HN 0.326 nan 8.370 nan 0.000 0.455 85 D N 0.044 120.477 120.400 0.054 0.000 2.144 85 D HA -0.080 4.561 4.640 0.001 0.000 0.200 85 D C 2.294 178.666 176.300 0.119 0.000 0.978 85 D CA 0.290 54.322 54.000 0.054 0.000 0.833 85 D CB -0.199 40.615 40.800 0.024 0.000 0.961 85 D HN 0.067 nan 8.370 nan 0.000 0.470 86 V N 0.599 120.620 119.914 0.177 0.000 2.358 86 V HA -0.232 3.888 4.120 0.001 0.000 0.246 86 V C 2.328 178.633 176.094 0.351 0.000 1.047 86 V CA 1.655 64.148 62.300 0.322 0.000 1.035 86 V CB -0.539 31.483 31.823 0.332 0.000 0.658 86 V HN 0.383 nan 8.190 nan 0.000 0.452 87 H N 0.223 119.288 119.070 -0.009 0.000 2.293 87 H HA -0.165 4.391 4.556 0.001 0.000 0.300 87 H C 2.689 178.076 175.328 0.098 0.000 1.082 87 H CA 1.802 57.753 56.048 -0.161 0.000 1.308 87 H CB 0.175 29.643 29.762 -0.489 0.000 1.375 87 H HN 0.279 nan 8.280 nan 0.000 0.495 88 R N -0.044 120.476 120.500 0.033 0.000 2.083 88 R HA -0.153 4.188 4.340 0.001 0.000 0.237 88 R C 2.530 178.878 176.300 0.079 0.000 1.137 88 R CA 1.452 57.536 56.100 -0.027 0.000 0.951 88 R CB -0.335 29.941 30.300 -0.041 0.000 0.851 88 R HN 0.280 nan 8.270 nan 0.000 0.434 89 L N 0.065 121.379 121.223 0.151 0.000 2.027 89 L HA -0.120 4.221 4.340 0.001 0.000 0.206 89 L C 1.999 178.982 176.870 0.188 0.000 1.074 89 L CA 1.586 56.524 54.840 0.164 0.000 0.745 89 L CB -0.573 41.623 42.059 0.229 0.000 0.898 89 L HN 0.029 nan 8.230 nan 0.000 0.433 90 F N 1.000 121.040 119.950 0.150 0.000 2.095 90 F HA -0.251 4.277 4.527 0.001 0.000 0.298 90 F C 2.745 178.626 175.800 0.136 0.000 1.104 90 F CA 2.165 60.191 58.000 0.043 0.000 1.232 90 F CB -0.264 38.710 39.000 -0.043 0.000 0.987 90 F HN 0.203 nan 8.300 nan 0.000 0.475 91 R N -0.275 120.434 120.500 0.349 0.000 2.237 91 R HA -0.104 4.236 4.340 0.001 0.000 0.219 91 R C 1.218 177.502 176.300 -0.026 0.000 1.080 91 R CA 1.789 58.000 56.100 0.185 0.000 0.995 91 R CB -0.555 29.920 30.300 0.291 0.000 0.875 91 R HN 0.217 nan 8.270 nan 0.000 0.462 92 D N 0.947 121.325 120.400 -0.038 0.000 2.290 92 D HA -0.077 4.564 4.640 0.001 0.000 0.224 92 D C 1.534 177.720 176.300 -0.190 0.000 0.967 92 D CA 0.909 54.853 54.000 -0.093 0.000 0.893 92 D CB -0.148 40.615 40.800 -0.062 0.000 1.037 92 D HN 0.215 nan 8.370 nan 0.000 0.477 93 K N -0.175 120.047 120.400 -0.296 0.000 2.152 93 K HA -0.151 4.169 4.320 0.001 0.000 0.206 93 K C 0.468 176.642 176.600 -0.709 0.000 1.048 93 K CA 1.155 57.109 56.287 -0.555 0.000 0.933 93 K CB 0.047 32.079 32.500 -0.780 0.000 0.721 93 K HN 0.160 nan 8.250 nan 0.000 0.447 94 Y N -0.237 119.880 120.300 -0.305 0.000 2.720 94 Y HA 0.278 4.828 4.550 0.001 0.000 0.268 94 Y C 1.382 177.137 175.900 -0.241 0.000 1.142 94 Y CA -0.615 57.295 58.100 -0.317 0.000 1.193 94 Y CB 0.243 38.439 38.460 -0.441 0.000 1.176 94 Y HN -0.024 nan 8.280 nan 0.000 0.542 95 R N -0.047 120.366 120.500 -0.146 0.000 2.117 95 R HA -0.160 4.181 4.340 0.001 0.000 0.243 95 R C 1.469 177.669 176.300 -0.167 0.000 1.143 95 R CA 2.184 58.138 56.100 -0.244 0.000 0.968 95 R CB -0.105 30.068 30.300 -0.211 0.000 0.863 95 R HN 0.260 nan 8.270 nan 0.000 0.444 96 T N 0.680 115.180 114.554 -0.089 0.000 2.674 96 T HA -0.135 4.216 4.350 0.001 0.000 0.265 96 T C 1.427 176.116 174.700 -0.018 0.000 1.039 96 T CA 1.822 63.894 62.100 -0.047 0.000 1.150 96 T CB -0.184 68.658 68.868 -0.042 0.000 0.864 96 T HN 0.379 nan 8.240 nan 0.000 0.427 97 E N 0.997 121.196 120.200 -0.002 0.000 2.153 97 E HA -0.046 4.304 4.350 0.001 0.000 0.194 97 E C 2.121 178.788 176.600 0.112 0.000 0.988 97 E CA 0.810 57.243 56.400 0.054 0.000 0.811 97 E CB -0.393 29.326 29.700 0.032 0.000 0.746 97 E HN 0.754 nan 8.360 nan 0.000 0.466 98 I N -1.276 119.332 120.570 0.063 0.000 3.228 98 I HA -0.022 4.149 4.170 0.001 0.000 0.279 98 I C 1.985 178.152 176.117 0.084 0.000 1.221 98 I CA 0.368 61.708 61.300 0.067 0.000 1.458 98 I CB -0.276 37.742 38.000 0.031 0.000 1.105 98 I HN 0.001 nan 8.210 nan 0.000 0.445 99 Q N 1.471 121.278 119.800 0.011 0.000 2.311 99 Q HA 0.039 4.380 4.340 0.001 0.000 0.203 99 Q C 0.670 176.793 176.000 0.204 0.000 0.954 99 Q CA 0.220 56.167 55.803 0.240 0.000 0.885 99 Q CB -0.292 28.563 28.738 0.195 0.000 0.963 99 Q HN 0.633 nan 8.270 nan 0.000 0.471 100 Q N 0.957 120.831 119.800 0.124 0.000 2.421 100 Q HA -0.065 4.275 4.340 0.001 0.000 0.255 100 Q C 0.612 176.676 176.000 0.106 0.000 1.013 100 Q CA 0.098 55.961 55.803 0.100 0.000 0.895 100 Q CB 0.833 29.614 28.738 0.073 0.000 1.271 100 Q HN 0.213 nan 8.270 nan 0.000 0.460 101 Q N 1.089 120.940 119.800 0.084 0.000 2.123 101 Q HA -0.020 4.321 4.340 0.001 0.000 0.196 101 Q C 0.440 176.478 176.000 0.063 0.000 0.958 101 Q CA 0.825 56.672 55.803 0.073 0.000 0.841 101 Q CB 0.097 28.870 28.738 0.058 0.000 0.915 101 Q HN 0.535 nan 8.270 nan 0.000 0.455 102 S N -0.590 115.143 115.700 0.056 0.000 2.549 102 S HA 0.290 4.760 4.470 0.001 0.000 0.286 102 S C 0.976 175.609 174.600 0.055 0.000 1.314 102 S CA 0.210 58.439 58.200 0.048 0.000 1.062 102 S CB 0.850 64.075 63.200 0.042 0.000 0.865 102 S HN 0.484 nan 8.310 nan 0.000 0.498 103 A N 5.355 128.204 122.820 0.048 0.000 2.067 103 A HA 0.047 4.368 4.320 0.001 0.000 0.219 103 A C 2.032 179.650 177.584 0.056 0.000 1.158 103 A CA 0.903 52.970 52.037 0.051 0.000 0.661 103 A CB -0.578 18.446 19.000 0.039 0.000 0.801 103 A HN 0.892 nan 8.150 nan 0.000 0.452 104 L N -0.611 120.641 121.223 0.049 0.000 2.127 104 L HA -0.197 4.143 4.340 0.001 0.000 0.211 104 L C 2.857 179.763 176.870 0.060 0.000 1.089 104 L CA 1.470 56.339 54.840 0.048 0.000 0.757 104 L CB -0.363 41.718 42.059 0.036 0.000 0.899 104 L HN 0.501 nan 8.230 nan 0.000 0.434 105 S N -0.166 115.574 115.700 0.066 0.000 2.399 105 S HA -0.112 4.359 4.470 0.001 0.000 0.231 105 S C 1.857 176.533 174.600 0.126 0.000 1.022 105 S CA 1.101 59.347 58.200 0.076 0.000 0.983 105 S CB -0.036 63.209 63.200 0.075 0.000 0.803 105 S HN 0.345 nan 8.310 nan 0.000 0.480 106 L N 0.338 121.650 121.223 0.149 0.000 2.202 106 L HA 0.145 4.486 4.340 0.001 0.000 0.205 106 L C 2.238 179.247 176.870 0.231 0.000 1.083 106 L CA 0.482 55.462 54.840 0.234 0.000 0.790 106 L CB -0.399 41.725 42.059 0.108 0.000 0.942 106 L HN 0.269 nan 8.230 nan 0.000 0.452 107 L N 0.159 121.460 121.223 0.129 0.000 2.141 107 L HA -0.147 4.194 4.340 0.001 0.000 0.209 107 L C 1.707 178.637 176.870 0.101 0.000 1.094 107 L CA 0.946 55.847 54.840 0.102 0.000 0.763 107 L CB -0.390 41.706 42.059 0.062 0.000 0.908 107 L HN 0.375 nan 8.230 nan 0.000 0.437 108 N N -0.128 118.623 118.700 0.084 0.000 2.280 108 N HA 0.064 4.805 4.740 0.001 0.000 0.192 108 N C 0.732 176.252 175.510 0.016 0.000 1.109 108 N CA 0.306 53.385 53.050 0.048 0.000 0.855 108 N CB 0.291 38.794 38.487 0.028 0.000 0.974 108 N HN 0.174 nan 8.380 nan 0.000 0.482 109 G N 0.314 109.130 108.800 0.026 0.000 2.476 109 G HA2 0.366 4.327 3.960 0.001 0.000 0.269 109 G HA3 0.366 4.327 3.960 0.001 0.000 0.269 109 G C -0.180 174.573 174.900 -0.245 0.000 1.195 109 G CA -0.254 44.718 45.100 -0.212 0.000 0.843 109 G HN 0.118 nan 8.290 nan 0.000 0.545 110 T N -1.210 113.114 114.554 -0.383 0.000 2.772 110 T HA 0.499 4.850 4.350 0.001 0.000 0.288 110 T C -0.714 173.741 174.700 -0.408 0.000 0.994 110 T CA -0.628 61.360 62.100 -0.186 0.000 0.951 110 T CB 0.909 69.742 68.868 -0.058 0.000 0.933 110 T HN 0.210 nan 8.240 nan 0.000 0.447 111 F N 2.109 122.012 119.950 -0.079 0.000 2.441 111 F HA 0.293 4.821 4.527 0.001 0.000 0.337 111 F C 0.677 176.561 175.800 0.139 0.000 1.182 111 F CA -1.304 56.556 58.000 -0.234 0.000 1.279 111 F CB 0.332 39.169 39.000 -0.271 0.000 1.614 111 F HN 0.585 nan 8.300 nan 0.000 0.574 112 D N 1.192 121.764 120.400 0.286 0.000 2.558 112 D HA 0.017 4.657 4.640 0.001 0.000 0.221 112 D C 0.660 177.177 176.300 0.362 0.000 1.143 112 D CA 0.145 54.339 54.000 0.323 0.000 1.010 112 D CB -0.159 40.764 40.800 0.205 0.000 1.068 112 D HN 0.323 nan 8.370 nan 0.000 0.511 113 F N 1.764 121.775 119.950 0.102 0.000 2.746 113 F HA 0.114 4.641 4.527 0.001 0.000 0.297 113 F C 1.966 177.693 175.800 -0.121 0.000 1.113 113 F CA 0.088 57.987 58.000 -0.168 0.000 1.367 113 F CB 0.162 38.766 39.000 -0.660 0.000 1.111 113 F HN 0.253 nan 8.300 nan 0.000 0.590 114 Q N 1.088 121.064 119.800 0.294 0.000 2.012 114 Q HA -0.287 4.054 4.340 0.001 0.000 0.211 114 Q C 1.968 178.058 176.000 0.150 0.000 1.009 114 Q CA 2.610 58.673 55.803 0.432 0.000 0.866 114 Q CB -0.525 28.494 28.738 0.469 0.000 0.945 114 Q HN 0.283 nan 8.270 nan 0.000 0.414 115 N N 0.420 119.156 118.700 0.060 0.000 2.069 115 N HA -0.147 4.594 4.740 0.001 0.000 0.191 115 N C 1.261 176.675 175.510 -0.160 0.000 1.031 115 N CA 1.567 54.605 53.050 -0.020 0.000 0.852 115 N CB -0.516 37.967 38.487 -0.006 0.000 1.018 115 N HN 0.386 nan 8.380 nan 0.000 0.423 116 D N -0.171 120.038 120.400 -0.318 0.000 2.178 116 D HA -0.114 4.526 4.640 0.001 0.000 0.201 116 D C 1.707 177.650 176.300 -0.595 0.000 0.980 116 D CA 0.386 54.108 54.000 -0.463 0.000 0.842 116 D CB -0.258 40.189 40.800 -0.589 0.000 0.948 116 D HN 0.219 nan 8.370 nan 0.000 0.472 117 F N 1.436 120.851 119.950 -0.892 0.000 2.098 117 F HA -0.054 4.473 4.527 0.001 0.000 0.294 117 F C 2.168 177.748 175.800 -0.367 0.000 1.107 117 F CA 0.901 58.475 58.000 -0.710 0.000 1.234 117 F CB -0.382 38.226 39.000 -0.652 0.000 1.002 117 F HN -0.172 nan 8.300 nan 0.000 0.472 118 L N 0.226 121.298 121.223 -0.251 0.000 2.042 118 L HA -0.252 4.088 4.340 0.001 0.000 0.210 118 L C 2.746 179.441 176.870 -0.292 0.000 1.076 118 L CA 1.780 56.476 54.840 -0.239 0.000 0.749 118 L CB -0.792 41.274 42.059 0.013 0.000 0.893 118 L HN 0.155 nan 8.230 nan 0.000 0.432 119 R N 0.683 121.035 120.500 -0.248 0.000 2.083 119 R HA -0.175 4.165 4.340 0.001 0.000 0.237 119 R C 2.314 178.461 176.300 -0.254 0.000 1.137 119 R CA 1.497 57.473 56.100 -0.208 0.000 0.951 119 R CB -0.232 29.964 30.300 -0.174 0.000 0.851 119 R HN 0.321 nan 8.270 nan 0.000 0.434 120 L N 0.717 121.734 121.223 -0.344 0.000 2.201 120 L HA -0.152 4.189 4.340 0.001 0.000 0.212 120 L C 2.382 179.029 176.870 -0.371 0.000 1.105 120 L CA 0.327 54.978 54.840 -0.315 0.000 0.775 120 L CB -0.322 41.559 42.059 -0.297 0.000 0.913 120 L HN 0.283 nan 8.230 nan 0.000 0.440 121 L N 0.153 121.035 121.223 -0.569 0.000 2.049 121 L HA -0.131 4.209 4.340 0.001 0.000 0.203 121 L C 2.746 179.454 176.870 -0.270 0.000 1.074 121 L CA 1.538 56.068 54.840 -0.517 0.000 0.749 121 L CB -0.594 40.993 42.059 -0.785 0.000 0.907 121 L HN 0.115 nan 8.230 nan 0.000 0.439 122 R N -0.290 120.072 120.500 -0.230 0.000 2.127 122 R HA -0.233 4.107 4.340 0.001 0.000 0.238 122 R C 2.182 178.411 176.300 -0.119 0.000 1.134 122 R CA 1.924 57.944 56.100 -0.134 0.000 0.975 122 R CB -0.326 29.909 30.300 -0.108 0.000 0.865 122 R HN 0.668 nan 8.270 nan 0.000 0.447 123 E N -0.456 119.661 120.200 -0.138 0.000 2.158 123 E HA -0.069 4.281 4.350 0.001 0.000 0.191 123 E C 1.548 178.090 176.600 -0.097 0.000 0.982 123 E CA 0.766 57.102 56.400 -0.108 0.000 0.823 123 E CB 0.044 29.678 29.700 -0.111 0.000 0.766 123 E HN 0.478 nan 8.360 nan 0.000 0.468 124 A N 0.888 123.640 122.820 -0.113 0.000 2.072 124 A HA -0.049 4.271 4.320 0.001 0.000 0.216 124 A C 1.573 179.091 177.584 -0.110 0.000 1.156 124 A CA 0.573 52.560 52.037 -0.083 0.000 0.701 124 A CB -0.145 18.813 19.000 -0.070 0.000 0.816 124 A HN 0.237 nan 8.150 nan 0.000 0.458 125 E N -0.004 120.127 120.200 -0.116 0.000 2.502 125 E HA -0.053 4.297 4.350 0.001 0.000 0.194 125 E C 0.844 177.369 176.600 -0.126 0.000 1.062 125 E CA 0.277 56.603 56.400 -0.123 0.000 0.867 125 E CB 0.150 29.800 29.700 -0.083 0.000 0.888 125 E HN 0.590 nan 8.360 nan 0.000 0.510 126 E N -0.143 119.990 120.200 -0.112 0.000 2.244 126 E HA 0.054 4.404 4.350 0.001 0.000 0.196 126 E C 1.875 178.413 176.600 -0.104 0.000 0.939 126 E CA 0.288 56.632 56.400 -0.092 0.000 0.884 126 E CB 0.080 29.740 29.700 -0.067 0.000 0.850 126 E HN -0.008 nan 8.360 nan 0.000 0.481 127 S N 1.774 117.411 115.700 -0.104 0.000 2.447 127 S HA -0.101 4.369 4.470 0.001 0.000 0.233 127 S C 2.146 176.632 174.600 -0.189 0.000 1.006 127 S CA 1.260 59.418 58.200 -0.070 0.000 0.957 127 S CB -0.154 63.053 63.200 0.013 0.000 0.773 127 S HN 0.350 nan 8.310 nan 0.000 0.507 128 S N 1.096 116.527 115.700 -0.450 0.000 2.406 128 S HA 0.095 4.565 4.470 0.001 0.000 0.228 128 S C 0.782 175.158 174.600 -0.373 0.000 1.020 128 S CA 0.421 58.102 58.200 -0.865 0.000 0.965 128 S CB -0.025 62.690 63.200 -0.808 0.000 0.798 128 S HN 0.360 nan 8.310 nan 0.000 0.488 129 K N 0.000 120.275 120.400 -0.209 0.000 2.780 129 K HA 0.000 4.320 4.320 0.001 0.000 0.191 129 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 129 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543