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 1hew_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.055 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 2 V N 5.117 125.041 119.914 0.016 0.000 2.311 2 V HA 0.411 4.524 4.120 -0.012 0.000 0.275 2 V C -0.287 175.846 176.094 0.066 0.000 1.022 2 V CA -0.606 61.764 62.300 0.116 0.000 0.830 2 V CB 0.295 32.181 31.823 0.104 0.000 1.012 2 V HN 0.543 nan 8.190 nan 0.000 0.452 3 F N 2.546 122.525 119.950 0.048 0.000 2.410 3 F HA 0.575 5.104 4.527 0.004 0.000 0.334 3 F C 1.299 177.039 175.800 -0.100 0.000 1.134 3 F CA 0.517 58.487 58.000 -0.051 0.000 1.227 3 F CB 0.891 39.809 39.000 -0.136 0.000 1.194 3 F HN 0.532 nan 8.300 nan 0.000 0.571 4 G N 1.809 110.640 108.800 0.053 0.000 2.476 4 G HA2 0.258 4.211 3.960 -0.012 0.000 0.286 4 G HA3 0.258 4.211 3.960 -0.012 0.000 0.286 4 G C 0.688 175.465 174.900 -0.205 0.000 1.177 4 G CA -0.597 44.492 45.100 -0.018 0.000 0.870 4 G HN 0.758 nan 8.290 nan 0.000 0.528 5 R N 0.237 120.614 120.500 -0.206 0.000 2.103 5 R HA -0.167 4.166 4.340 -0.012 0.000 0.234 5 R C 2.498 178.697 176.300 -0.167 0.000 1.132 5 R CA 2.412 58.346 56.100 -0.276 0.000 0.925 5 R CB -0.726 29.615 30.300 0.068 0.000 0.842 5 R HN 0.570 nan 8.270 nan 0.000 0.430 6 c N 0.448 119.017 118.600 -0.051 0.000 2.413 6 c HA -0.087 4.476 4.570 -0.012 0.000 0.276 6 c C 2.554 176.632 174.090 -0.019 0.000 1.248 6 c CA 1.008 57.326 56.329 -0.018 0.000 1.742 6 c CB -0.951 41.562 42.510 0.005 0.000 2.017 6 c HN 0.663 nan 8.230 nan 0.000 0.481 7 E N 0.329 120.529 120.200 -0.001 0.000 2.049 7 E HA -0.289 4.054 4.350 -0.012 0.000 0.198 7 E C 2.008 178.668 176.600 0.100 0.000 1.007 7 E CA 1.518 57.962 56.400 0.072 0.000 0.809 7 E CB -0.239 29.534 29.700 0.121 0.000 0.749 7 E HN 0.528 nan 8.360 nan 0.000 0.450 8 L N 0.610 121.826 121.223 -0.012 0.000 2.046 8 L HA -0.098 4.235 4.340 -0.012 0.000 0.208 8 L C 2.276 179.026 176.870 -0.200 0.000 1.077 8 L CA 2.121 56.801 54.840 -0.267 0.000 0.747 8 L CB -0.682 41.045 42.059 -0.553 0.000 0.896 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 A N -0.293 122.448 122.820 -0.131 0.000 1.892 9 A HA -0.236 4.077 4.320 -0.012 0.000 0.218 9 A C 2.463 180.024 177.584 -0.039 0.000 1.188 9 A CA 2.283 54.285 52.037 -0.058 0.000 0.631 9 A CB -1.340 17.655 19.000 -0.008 0.000 0.822 9 A HN 0.594 nan 8.150 nan 0.000 0.447 10 A N -0.468 122.339 122.820 -0.022 0.000 1.902 10 A HA 0.176 4.489 4.320 -0.012 0.000 0.217 10 A C 2.494 180.075 177.584 -0.005 0.000 1.181 10 A CA 2.128 54.161 52.037 -0.006 0.000 0.623 10 A CB -0.968 18.038 19.000 0.010 0.000 0.818 10 A HN 1.127 nan 8.150 nan 0.000 0.443 11 A N -0.790 122.035 122.820 0.007 0.000 1.930 11 A HA -0.036 4.277 4.320 -0.012 0.000 0.217 11 A C 2.227 179.849 177.584 0.063 0.000 1.175 11 A CA 1.687 53.759 52.037 0.058 0.000 0.627 11 A CB -0.461 18.575 19.000 0.060 0.000 0.815 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -1.127 118.429 119.600 -0.073 0.000 2.193 12 M HA -0.062 4.411 4.480 -0.012 0.000 0.265 12 M C 2.226 178.467 176.300 -0.099 0.000 1.071 12 M CA 1.745 56.965 55.300 -0.133 0.000 1.140 12 M CB -0.233 32.239 32.600 -0.213 0.000 1.369 12 M HN 0.414 nan 8.290 nan 0.000 0.423 13 K N 1.205 121.565 120.400 -0.067 0.000 2.063 13 K HA -0.217 4.096 4.320 -0.012 0.000 0.208 13 K C 2.031 178.588 176.600 -0.071 0.000 1.048 13 K CA 1.828 58.083 56.287 -0.052 0.000 0.928 13 K CB -0.109 32.376 32.500 -0.025 0.000 0.713 13 K HN 0.340 nan 8.250 nan 0.000 0.442 14 R N -1.029 119.416 120.500 -0.092 0.000 2.235 14 R HA -0.095 4.238 4.340 -0.012 0.000 0.213 14 R C 0.709 176.832 176.300 -0.294 0.000 1.059 14 R CA 1.603 57.593 56.100 -0.182 0.000 0.997 14 R CB -0.340 29.836 30.300 -0.207 0.000 0.884 14 R HN 0.361 nan 8.270 nan 0.000 0.462 15 H N -0.319 118.676 119.070 -0.124 0.000 2.517 15 H HA 0.268 4.816 4.556 -0.013 0.000 0.282 15 H C 0.653 175.866 175.328 -0.190 0.000 1.023 15 H CA 0.553 56.507 56.048 -0.157 0.000 1.169 15 H CB 1.105 30.749 29.762 -0.195 0.000 1.454 15 H HN 0.569 nan 8.280 nan 0.000 0.556 16 G N 0.485 109.235 108.800 -0.083 0.000 2.143 16 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.248 16 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.248 16 G C 0.823 175.664 174.900 -0.098 0.000 0.991 16 G CA 0.344 45.405 45.100 -0.065 0.000 0.689 16 G HN 0.296 nan 8.290 nan 0.000 0.522 17 L N 0.764 121.848 121.223 -0.231 0.000 2.375 17 L HA 0.303 4.636 4.340 -0.012 0.000 0.215 17 L C 1.322 178.137 176.870 -0.092 0.000 1.108 17 L CA 0.659 55.257 54.840 -0.404 0.000 0.830 17 L CB -0.142 41.382 42.059 -0.893 0.000 0.959 17 L HN 0.320 nan 8.230 nan 0.000 0.457 18 D N 0.510 120.914 120.400 0.007 0.000 2.412 18 D HA -0.042 4.591 4.640 -0.012 0.000 0.257 18 D C 0.388 176.777 176.300 0.148 0.000 1.217 18 D CA 0.369 54.438 54.000 0.115 0.000 0.897 18 D CB 0.125 40.970 40.800 0.074 0.000 1.132 18 D HN 0.092 nan 8.370 nan 0.000 0.493 19 N N 2.190 121.030 118.700 0.233 0.000 2.776 19 N HA -0.298 4.435 4.740 -0.012 0.000 0.250 19 N C -0.909 174.733 175.510 0.219 0.000 1.112 19 N CA 0.373 53.545 53.050 0.203 0.000 0.733 19 N CB -2.200 36.352 38.487 0.108 0.000 1.097 19 N HN 0.501 nan 8.380 nan 0.000 0.558 20 Y N 2.000 122.421 120.300 0.202 0.000 2.537 20 Y HA 0.153 4.697 4.550 -0.011 0.000 0.339 20 Y C 1.094 177.168 175.900 0.291 0.000 1.066 20 Y CA 0.055 58.252 58.100 0.162 0.000 1.357 20 Y CB 0.385 38.867 38.460 0.038 0.000 1.175 20 Y HN 0.094 nan 8.280 nan 0.000 0.525 21 R N 4.132 124.560 120.500 -0.120 0.000 3.651 21 R HA -0.196 4.137 4.340 -0.012 0.000 0.292 21 R C 0.925 177.230 176.300 0.008 0.000 1.161 21 R CA 0.904 56.984 56.100 -0.032 0.000 0.787 21 R CB -2.115 28.274 30.300 0.149 0.000 1.249 21 R HN 1.393 nan 8.270 nan 0.000 0.476 22 G N -1.130 107.657 108.800 -0.022 0.000 2.162 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.260 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.260 22 G C -0.236 174.552 174.900 -0.186 0.000 0.976 22 G CA 0.580 45.605 45.100 -0.124 0.000 0.655 22 G HN 0.389 nan 8.290 nan 0.000 0.533 23 Y N 2.202 122.572 120.300 0.117 0.000 2.404 23 Y HA 0.520 5.063 4.550 -0.011 0.000 0.344 23 Y C 1.227 177.241 175.900 0.190 0.000 0.970 23 Y CA -0.292 57.851 58.100 0.072 0.000 1.180 23 Y CB 1.140 39.523 38.460 -0.128 0.000 1.138 23 Y HN 0.377 nan 8.280 nan 0.000 0.510 24 S N 2.967 118.810 115.700 0.239 0.000 2.573 24 S HA 0.018 4.481 4.470 -0.012 0.000 0.277 24 S C 1.307 176.088 174.600 0.302 0.000 1.346 24 S CA -0.678 57.659 58.200 0.229 0.000 1.034 24 S CB 0.689 63.986 63.200 0.161 0.000 0.879 24 S HN 0.908 nan 8.310 nan 0.000 0.528 25 L N 2.175 123.569 121.223 0.284 0.000 2.089 25 L HA -0.116 4.217 4.340 -0.012 0.000 0.213 25 L C 2.622 179.642 176.870 0.249 0.000 1.079 25 L CA 1.900 56.914 54.840 0.289 0.000 0.758 25 L CB -1.271 40.889 42.059 0.169 0.000 0.891 25 L HN 1.055 nan 8.230 nan 0.000 0.433 26 G N -0.668 108.264 108.800 0.220 0.000 2.442 26 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.219 26 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.219 26 G C 1.350 176.341 174.900 0.152 0.000 1.141 26 G CA 0.767 46.016 45.100 0.248 0.000 0.763 26 G HN 0.397 nan 8.290 nan 0.000 0.554 27 N N 0.370 119.137 118.700 0.111 0.000 2.058 27 N HA -0.128 4.605 4.740 -0.012 0.000 0.191 27 N C 2.025 177.382 175.510 -0.256 0.000 1.037 27 N CA 1.407 54.457 53.050 -0.000 0.000 0.848 27 N CB -0.366 38.061 38.487 -0.100 0.000 1.021 27 N HN 0.595 nan 8.380 nan 0.000 0.422 28 W N 1.294 122.504 121.300 -0.151 0.000 2.358 28 W HA -0.067 4.586 4.660 -0.012 0.000 0.303 28 W C 2.427 178.784 176.519 -0.270 0.000 1.208 28 W CA 0.180 57.345 57.345 -0.299 0.000 1.274 28 W CB -0.827 28.473 29.460 -0.266 0.000 1.138 28 W HN -0.180 nan 8.180 nan 0.000 0.515 29 V N -0.328 119.599 119.914 0.023 0.000 2.358 29 V HA -0.340 3.773 4.120 -0.012 0.000 0.246 29 V C 2.208 178.117 176.094 -0.309 0.000 1.047 29 V CA 1.763 64.038 62.300 -0.042 0.000 1.035 29 V CB -1.258 30.601 31.823 0.060 0.000 0.658 29 V HN 0.453 nan 8.190 nan 0.000 0.452 30 c N 0.391 118.613 118.600 -0.631 0.000 2.432 30 c HA -0.117 4.446 4.570 -0.012 0.000 0.277 30 c C 3.095 176.836 174.090 -0.582 0.000 1.249 30 c CA 0.935 56.558 56.329 -1.177 0.000 1.725 30 c CB -1.219 40.732 42.510 -0.932 0.000 2.028 30 c HN 0.584 nan 8.230 nan 0.000 0.477 31 A N 0.472 123.128 122.820 -0.274 0.000 1.877 31 A HA 0.067 4.380 4.320 -0.012 0.000 0.216 31 A C 2.508 179.958 177.584 -0.222 0.000 1.186 31 A CA 2.420 54.350 52.037 -0.178 0.000 0.620 31 A CB -1.296 17.466 19.000 -0.397 0.000 0.822 31 A HN 0.883 nan 8.150 nan 0.000 0.443 32 A N -0.119 122.567 122.820 -0.223 0.000 1.908 32 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 32 A C 2.066 179.497 177.584 -0.256 0.000 1.181 32 A CA 2.495 54.464 52.037 -0.115 0.000 0.627 32 A CB -0.455 18.572 19.000 0.044 0.000 0.818 32 A HN 0.504 nan 8.150 nan 0.000 0.445 33 K N -0.572 119.481 120.400 -0.578 0.000 2.009 33 K HA -0.133 4.180 4.320 -0.012 0.000 0.210 33 K C 1.354 177.463 176.600 -0.818 0.000 1.049 33 K CA 2.021 57.562 56.287 -1.245 0.000 0.929 33 K CB -0.658 30.883 32.500 -1.598 0.000 0.714 33 K HN 0.356 nan 8.250 nan 0.000 0.440 34 F N 1.150 120.903 119.950 -0.329 0.000 2.456 34 F HA 0.086 4.607 4.527 -0.010 0.000 0.298 34 F C 2.164 177.903 175.800 -0.101 0.000 1.104 34 F CA 0.671 58.566 58.000 -0.175 0.000 1.435 34 F CB -0.203 38.718 39.000 -0.132 0.000 1.078 34 F HN 0.100 nan 8.300 nan 0.000 0.546 35 E N -0.196 120.030 120.200 0.043 0.000 2.051 35 E HA -0.069 4.274 4.350 -0.012 0.000 0.189 35 E C 2.036 178.661 176.600 0.041 0.000 0.979 35 E CA 1.674 58.121 56.400 0.079 0.000 0.803 35 E CB -0.348 29.418 29.700 0.111 0.000 0.761 35 E HN 0.384 nan 8.360 nan 0.000 0.451 36 S N -0.809 114.881 115.700 -0.016 0.000 2.787 36 S HA 0.117 4.580 4.470 -0.012 0.000 0.255 36 S C 0.406 174.978 174.600 -0.046 0.000 1.051 36 S CA 0.199 58.398 58.200 -0.001 0.000 1.124 36 S CB 0.245 63.473 63.200 0.047 0.000 1.104 36 S HN 0.086 nan 8.310 nan 0.000 0.623 37 N N 1.085 119.671 118.700 -0.190 0.000 2.754 37 N HA -0.214 4.519 4.740 -0.012 0.000 0.248 37 N C -0.474 174.939 175.510 -0.162 0.000 1.093 37 N CA 0.869 53.736 53.050 -0.304 0.000 0.699 37 N CB -2.385 36.026 38.487 -0.127 0.000 1.016 37 N HN 0.538 nan 8.380 nan 0.000 0.552 38 F N -3.705 116.238 119.950 -0.012 0.000 3.034 38 F HA -0.272 4.247 4.527 -0.012 0.000 0.286 38 F C 0.763 176.632 175.800 0.114 0.000 0.804 38 F CA 0.778 58.798 58.000 0.033 0.000 1.161 38 F CB -2.122 36.918 39.000 0.068 0.000 1.317 38 F HN 0.434 nan 8.300 nan 0.000 0.453 39 N N 0.751 119.586 118.700 0.225 0.000 2.437 39 N HA 0.314 5.047 4.740 -0.012 0.000 0.259 39 N C 1.158 176.768 175.510 0.167 0.000 0.983 39 N CA 0.529 53.689 53.050 0.183 0.000 0.937 39 N CB 1.246 39.802 38.487 0.115 0.000 1.122 39 N HN 0.189 nan 8.380 nan 0.000 0.499 40 T N 0.784 115.457 114.554 0.197 0.000 2.962 40 T HA -0.115 4.228 4.350 -0.012 0.000 0.270 40 T C 0.981 175.759 174.700 0.130 0.000 1.088 40 T CA 1.182 63.384 62.100 0.169 0.000 1.127 40 T CB -0.094 68.897 68.868 0.204 0.000 0.883 40 T HN 0.587 nan 8.240 nan 0.000 0.493 41 Q N 0.799 120.666 119.800 0.113 0.000 2.403 41 Q HA 0.449 4.782 4.340 -0.012 0.000 0.203 41 Q C 0.858 176.911 176.000 0.088 0.000 0.932 41 Q CA -0.162 55.700 55.803 0.098 0.000 0.945 41 Q CB 0.113 28.898 28.738 0.078 0.000 1.045 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.860 124.729 122.820 0.083 0.000 2.511 42 A HA 0.247 4.560 4.320 -0.012 0.000 0.242 42 A C 0.404 178.005 177.584 0.028 0.000 1.069 42 A CA 0.404 52.473 52.037 0.054 0.000 0.763 42 A CB 0.098 19.131 19.000 0.055 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N 0.413 114.952 114.554 -0.024 0.000 2.933 43 T HA 0.690 5.033 4.350 -0.012 0.000 0.305 43 T C -1.052 173.579 174.700 -0.115 0.000 1.092 43 T CA -1.065 60.954 62.100 -0.135 0.000 1.008 43 T CB 1.546 70.309 68.868 -0.175 0.000 1.102 43 T HN 0.581 nan 8.240 nan 0.000 0.469 44 N N 1.166 119.767 118.700 -0.165 0.000 2.425 44 N HA 0.363 5.096 4.740 -0.012 0.000 0.289 44 N C -1.268 174.173 175.510 -0.114 0.000 1.074 44 N CA -0.692 52.300 53.050 -0.097 0.000 0.905 44 N CB 3.144 41.605 38.487 -0.042 0.000 1.586 44 N HN 0.659 nan 8.380 nan 0.000 0.490 45 R N 1.420 121.875 120.500 -0.076 0.000 2.404 45 R HA 0.380 4.713 4.340 -0.012 0.000 0.291 45 R C -0.342 175.943 176.300 -0.024 0.000 1.025 45 R CA -0.313 55.754 56.100 -0.055 0.000 0.991 45 R CB 0.582 30.859 30.300 -0.038 0.000 1.053 45 R HN 0.499 nan 8.270 nan 0.000 0.479 46 N N 0.725 119.418 118.700 -0.011 0.000 2.432 46 N HA 0.125 4.857 4.740 -0.012 0.000 0.292 46 N C 0.469 175.982 175.510 0.004 0.000 1.193 46 N CA -0.182 52.871 53.050 0.005 0.000 0.878 46 N CB 1.688 40.188 38.487 0.021 0.000 1.252 46 N HN 0.710 nan 8.380 nan 0.000 0.520 47 T N -2.118 112.441 114.554 0.008 0.000 2.759 47 T HA -0.213 4.130 4.350 -0.012 0.000 0.269 47 T C 0.977 175.678 174.700 0.003 0.000 1.042 47 T CA 1.407 63.510 62.100 0.006 0.000 1.140 47 T CB -0.331 68.541 68.868 0.007 0.000 0.864 47 T HN 0.655 nan 8.240 nan 0.000 0.455 48 D N 1.388 121.791 120.400 0.005 0.000 2.336 48 D HA 0.173 4.806 4.640 -0.012 0.000 0.229 48 D C 1.652 177.944 176.300 -0.014 0.000 1.061 48 D CA 0.651 54.648 54.000 -0.005 0.000 0.875 48 D CB -0.796 40.003 40.800 -0.002 0.000 0.904 48 D HN 0.645 nan 8.370 nan 0.000 0.525 49 G N 0.330 109.126 108.800 -0.007 0.000 2.176 49 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.253 49 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.253 49 G C 0.451 175.352 174.900 0.001 0.000 0.979 49 G CA 0.549 45.645 45.100 -0.006 0.000 0.641 49 G HN 0.797 nan 8.290 nan 0.000 0.530 50 S N -0.570 115.133 115.700 0.004 0.000 2.645 50 S HA 0.782 5.245 4.470 -0.012 0.000 0.266 50 S C -0.018 174.597 174.600 0.027 0.000 1.258 50 S CA 0.563 58.779 58.200 0.027 0.000 0.990 50 S CB 2.102 65.320 63.200 0.030 0.000 0.967 50 S HN 0.714 nan 8.310 nan 0.000 0.556 51 T N 1.260 115.843 114.554 0.049 0.000 2.893 51 T HA 0.462 4.805 4.350 -0.012 0.000 0.293 51 T C -1.619 172.995 174.700 -0.143 0.000 1.027 51 T CA -0.766 61.266 62.100 -0.114 0.000 0.988 51 T CB 1.397 70.109 68.868 -0.260 0.000 1.043 51 T HN 0.627 nan 8.240 nan 0.000 0.461 52 D N 1.642 121.900 120.400 -0.238 0.000 2.198 52 D HA 0.404 5.037 4.640 -0.012 0.000 0.245 52 D C -0.945 175.189 176.300 -0.277 0.000 1.079 52 D CA -0.046 53.904 54.000 -0.084 0.000 0.854 52 D CB 1.327 42.135 40.800 0.012 0.000 1.148 52 D HN 0.435 nan 8.370 nan 0.000 0.456 53 Y N 0.127 120.490 120.300 0.106 0.000 2.425 53 Y HA 0.485 5.027 4.550 -0.013 0.000 0.344 53 Y C 1.099 177.054 175.900 0.093 0.000 0.969 53 Y CA -0.443 57.712 58.100 0.091 0.000 1.052 53 Y CB 2.183 40.692 38.460 0.083 0.000 1.215 53 Y HN 0.660 nan 8.280 nan 0.000 0.451 54 G N 1.822 110.758 108.800 0.226 0.000 2.698 54 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.233 54 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.233 54 G C 0.662 175.637 174.900 0.126 0.000 1.352 54 G CA 0.058 45.255 45.100 0.162 0.000 0.879 54 G HN 0.843 nan 8.290 nan 0.000 0.567 55 I N -0.269 120.359 120.570 0.097 0.000 2.315 55 I HA -0.071 4.092 4.170 -0.012 0.000 0.251 55 I C 2.143 178.294 176.117 0.057 0.000 1.125 55 I CA 1.890 63.228 61.300 0.065 0.000 1.392 55 I CB -0.098 37.903 38.000 0.002 0.000 1.065 55 I HN 0.384 nan 8.210 nan 0.000 0.424 56 L N 0.274 121.557 121.223 0.099 0.000 2.769 56 L HA 0.184 4.517 4.340 -0.012 0.000 0.240 56 L C 0.108 177.199 176.870 0.369 0.000 1.163 56 L CA -0.172 54.780 54.840 0.186 0.000 0.962 56 L CB 0.080 42.240 42.059 0.168 0.000 1.258 56 L HN 0.178 nan 8.230 nan 0.000 0.513 57 Q N 1.221 121.166 119.800 0.242 0.000 2.426 57 Q HA -0.200 4.133 4.340 -0.012 0.000 0.359 57 Q C -0.170 175.975 176.000 0.243 0.000 1.381 57 Q CA 0.982 56.916 55.803 0.218 0.000 1.060 57 Q CB -1.495 27.353 28.738 0.183 0.000 1.253 57 Q HN 0.488 nan 8.270 nan 0.000 0.363 58 I N 1.166 121.893 120.570 0.261 0.000 2.496 58 I HA 0.039 4.202 4.170 -0.012 0.000 0.285 58 I C 1.285 177.616 176.117 0.357 0.000 1.080 58 I CA 0.077 61.527 61.300 0.250 0.000 1.404 58 I CB 0.538 38.657 38.000 0.197 0.000 1.403 58 I HN 0.188 nan 8.210 nan 0.000 0.539 59 N N 3.893 122.848 118.700 0.424 0.000 2.488 59 N HA -0.002 4.731 4.740 -0.012 0.000 0.274 59 N C 1.031 176.769 175.510 0.380 0.000 1.111 59 N CA -0.041 53.247 53.050 0.397 0.000 0.974 59 N CB 1.187 39.907 38.487 0.387 0.000 1.089 59 N HN 0.733 nan 8.380 nan 0.000 0.465 60 S N 3.442 119.324 115.700 0.303 0.000 2.515 60 S HA -0.126 4.337 4.470 -0.012 0.000 0.231 60 S C 1.678 176.294 174.600 0.026 0.000 0.987 60 S CA 0.437 58.759 58.200 0.204 0.000 0.936 60 S CB -0.027 63.346 63.200 0.289 0.000 0.766 60 S HN 0.780 nan 8.310 nan 0.000 0.528 61 R N -0.687 119.786 120.500 -0.046 0.000 2.200 61 R HA 0.129 4.462 4.340 -0.012 0.000 0.208 61 R C 1.235 177.153 176.300 -0.636 0.000 1.033 61 R CA 0.921 56.816 56.100 -0.340 0.000 1.000 61 R CB -0.214 29.862 30.300 -0.373 0.000 0.906 61 R HN 0.569 nan 8.270 nan 0.000 0.462 62 W N -1.885 119.207 121.300 -0.347 0.000 3.178 62 W HA 0.293 4.945 4.660 -0.013 0.000 0.241 62 W C 1.060 177.120 176.519 -0.765 0.000 1.122 62 W CA -0.613 56.291 57.345 -0.735 0.000 1.595 62 W CB -0.108 28.512 29.460 -1.400 0.000 0.918 62 W HN -0.030 nan 8.180 nan 0.000 0.700 63 W N 0.064 121.498 121.300 0.222 0.000 2.907 63 W HA 0.288 4.942 4.660 -0.011 0.000 0.271 63 W C 0.669 177.222 176.519 0.058 0.000 1.253 63 W CA -0.005 57.412 57.345 0.119 0.000 1.501 63 W CB -0.140 29.377 29.460 0.095 0.000 1.047 63 W HN -0.289 nan 8.180 nan 0.000 0.610 64 c N -1.187 117.533 118.600 0.201 0.000 3.173 64 c HA 0.543 5.106 4.570 -0.012 0.000 0.310 64 c C -0.687 173.404 174.090 0.001 0.000 1.306 64 c CA -1.280 55.095 56.329 0.077 0.000 1.426 64 c CB 1.044 43.582 42.510 0.047 0.000 1.800 64 c HN 0.241 nan 8.230 nan 0.000 0.470 65 N N 0.980 119.655 118.700 -0.041 0.000 2.419 65 N HA 0.405 5.138 4.740 -0.012 0.000 0.277 65 N C -0.471 174.981 175.510 -0.097 0.000 1.006 65 N CA -0.079 52.938 53.050 -0.055 0.000 0.923 65 N CB 1.153 39.615 38.487 -0.042 0.000 1.140 65 N HN 0.928 nan 8.380 nan 0.000 0.488 66 D N 2.484 122.843 120.400 -0.068 0.000 2.503 66 D HA 0.132 4.765 4.640 -0.012 0.000 0.218 66 D C 1.003 177.299 176.300 -0.008 0.000 1.183 66 D CA -0.025 53.938 54.000 -0.061 0.000 0.827 66 D CB -0.161 40.639 40.800 0.000 0.000 1.034 66 D HN 0.767 nan 8.370 nan 0.000 0.510 67 G N 2.079 110.870 108.800 -0.016 0.000 2.212 67 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.267 67 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.267 67 G C 0.901 175.800 174.900 -0.001 0.000 1.002 67 G CA 0.762 45.855 45.100 -0.012 0.000 0.729 67 G HN 0.611 nan 8.290 nan 0.000 0.517 68 R N -0.433 120.073 120.500 0.011 0.000 2.549 68 R HA 0.177 4.510 4.340 -0.012 0.000 0.399 68 R C -0.543 175.761 176.300 0.007 0.000 0.964 68 R CA 0.609 56.718 56.100 0.015 0.000 1.173 68 R CB 0.364 30.686 30.300 0.036 0.000 1.535 68 R HN 0.234 nan 8.270 nan 0.000 0.551 69 T N 2.999 117.549 114.554 -0.007 0.000 2.770 69 T HA 0.322 4.665 4.350 -0.012 0.000 0.283 69 T C -2.031 172.633 174.700 -0.061 0.000 0.988 69 T CA -1.444 60.636 62.100 -0.032 0.000 0.957 69 T CB 2.040 70.891 68.868 -0.029 0.000 0.930 69 T HN 0.020 nan 8.240 nan 0.000 0.443 70 P HA -0.003 nan 4.420 nan 0.000 0.200 70 P C 0.857 178.101 177.300 -0.094 0.000 1.007 70 P CA 0.602 63.661 63.100 -0.069 0.000 0.916 70 P CB -0.236 31.425 31.700 -0.064 0.000 0.696 71 G N 0.030 108.760 108.800 -0.117 0.000 2.857 71 G HA2 0.424 4.377 3.960 -0.012 0.000 0.326 71 G HA3 0.424 4.377 3.960 -0.012 0.000 0.326 71 G C -0.205 174.565 174.900 -0.216 0.000 0.950 71 G CA -0.024 44.989 45.100 -0.143 0.000 1.400 71 G HN 0.448 nan 8.290 nan 0.000 0.473 72 S N 2.329 117.910 115.700 -0.200 0.000 2.578 72 S HA 0.764 5.227 4.470 -0.012 0.000 0.301 72 S C -0.127 174.341 174.600 -0.219 0.000 1.091 72 S CA -1.026 57.024 58.200 -0.251 0.000 1.032 72 S CB 2.231 65.324 63.200 -0.179 0.000 1.064 72 S HN 0.449 nan 8.310 nan 0.000 0.508 73 R N 2.097 122.432 120.500 -0.275 0.000 2.732 73 R HA 0.436 4.769 4.340 -0.012 0.000 0.278 73 R C -0.703 175.519 176.300 -0.129 0.000 0.976 73 R CA -0.569 55.415 56.100 -0.194 0.000 0.963 73 R CB 0.730 30.903 30.300 -0.212 0.000 1.150 73 R HN 0.910 nan 8.270 nan 0.000 0.478 74 N N 2.699 121.364 118.700 -0.058 0.000 2.765 74 N HA 0.133 4.866 4.740 -0.012 0.000 0.277 74 N C 0.574 176.118 175.510 0.056 0.000 1.750 74 N CA -0.038 53.015 53.050 0.005 0.000 0.827 74 N CB 0.557 39.039 38.487 -0.008 0.000 1.200 74 N HN 0.440 nan 8.380 nan 0.000 0.494 75 L N -0.274 121.002 121.223 0.088 0.000 2.191 75 L HA -0.130 4.203 4.340 -0.012 0.000 0.212 75 L C 1.665 178.678 176.870 0.239 0.000 1.103 75 L CA 1.031 55.977 54.840 0.175 0.000 0.769 75 L CB -0.185 41.984 42.059 0.182 0.000 0.908 75 L HN 0.565 nan 8.230 nan 0.000 0.438 76 c N -0.615 118.143 118.600 0.262 0.000 2.697 76 c HA 0.144 4.707 4.570 -0.012 0.000 0.267 76 c C 0.891 175.041 174.090 0.100 0.000 1.278 76 c CA -0.647 55.791 56.329 0.181 0.000 1.708 76 c CB -1.785 40.835 42.510 0.182 0.000 1.860 76 c HN 0.599 nan 8.230 nan 0.000 0.589 77 N N 0.777 119.528 118.700 0.086 0.000 2.642 77 N HA -0.185 4.548 4.740 -0.012 0.000 0.269 77 N C -0.854 174.674 175.510 0.030 0.000 1.073 77 N CA 0.566 53.643 53.050 0.045 0.000 0.748 77 N CB -0.694 37.816 38.487 0.038 0.000 0.894 77 N HN 0.696 nan 8.380 nan 0.000 0.548 78 I N -0.115 120.470 120.570 0.025 0.000 2.753 78 I HA 0.336 4.499 4.170 -0.012 0.000 0.291 78 I C -2.556 173.546 176.117 -0.025 0.000 1.425 78 I CA -2.044 59.257 61.300 0.003 0.000 1.039 78 I CB 2.154 40.161 38.000 0.011 0.000 1.349 78 I HN -0.152 nan 8.210 nan 0.000 0.430 79 P HA 0.121 nan 4.420 nan 0.000 0.271 79 P C 0.678 177.891 177.300 -0.144 0.000 1.216 79 P CA -0.042 63.007 63.100 -0.085 0.000 0.771 79 P CB 0.940 32.600 31.700 -0.066 0.000 0.864 80 c N 2.175 120.613 118.600 -0.269 0.000 2.403 80 c HA -0.158 4.405 4.570 -0.012 0.000 0.279 80 c C 2.945 176.786 174.090 -0.415 0.000 1.269 80 c CA 2.007 58.023 56.329 -0.523 0.000 1.774 80 c CB -1.829 39.924 42.510 -1.262 0.000 1.993 80 c HN 0.714 nan 8.230 nan 0.000 0.496 81 S N 1.717 117.255 115.700 -0.270 0.000 2.419 81 S HA -0.134 4.329 4.470 -0.012 0.000 0.235 81 S C 1.913 176.485 174.600 -0.046 0.000 1.019 81 S CA 1.359 59.495 58.200 -0.106 0.000 0.982 81 S CB -0.531 62.635 63.200 -0.057 0.000 0.789 81 S HN 0.670 nan 8.310 nan 0.000 0.490 82 A N 1.560 124.345 122.820 -0.058 0.000 2.070 82 A HA 0.210 4.523 4.320 -0.012 0.000 0.220 82 A C 2.065 179.643 177.584 -0.009 0.000 1.159 82 A CA 1.043 53.064 52.037 -0.027 0.000 0.656 82 A CB -0.696 18.286 19.000 -0.031 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -1.006 120.214 121.223 -0.005 0.000 2.591 83 L HA 0.161 4.494 4.340 -0.012 0.000 0.228 83 L C 1.121 178.038 176.870 0.077 0.000 1.133 83 L CA 0.073 54.935 54.840 0.036 0.000 0.880 83 L CB -0.022 42.080 42.059 0.072 0.000 1.033 83 L HN 0.294 nan 8.230 nan 0.000 0.450 84 L N -1.398 119.872 121.223 0.077 0.000 2.769 84 L HA 0.181 4.514 4.340 -0.012 0.000 0.240 84 L C 1.132 178.050 176.870 0.081 0.000 1.163 84 L CA -0.115 54.786 54.840 0.103 0.000 0.962 84 L CB 0.361 42.495 42.059 0.126 0.000 1.258 84 L HN 0.084 nan 8.230 nan 0.000 0.513 85 S N -1.030 114.707 115.700 0.062 0.000 2.603 85 S HA 0.122 4.585 4.470 -0.012 0.000 0.268 85 S C 1.427 176.078 174.600 0.085 0.000 1.317 85 S CA -0.352 57.881 58.200 0.055 0.000 1.012 85 S CB 1.470 64.690 63.200 0.033 0.000 0.926 85 S HN 0.198 nan 8.310 nan 0.000 0.539 86 S N 1.513 117.257 115.700 0.073 0.000 2.447 86 S HA -0.036 4.427 4.470 -0.012 0.000 0.233 86 S C 0.519 175.210 174.600 0.152 0.000 1.006 86 S CA 0.578 58.832 58.200 0.091 0.000 0.957 86 S CB -0.253 62.948 63.200 0.002 0.000 0.773 86 S HN 0.806 nan 8.310 nan 0.000 0.507 87 D N 1.832 122.287 120.400 0.092 0.000 2.339 87 D HA 0.104 4.737 4.640 -0.012 0.000 0.241 87 D C 0.971 177.280 176.300 0.016 0.000 1.183 87 D CA -0.371 53.672 54.000 0.072 0.000 0.859 87 D CB 0.526 41.350 40.800 0.039 0.000 1.067 87 D HN 0.350 nan 8.370 nan 0.000 0.484 88 I N 1.101 121.654 120.570 -0.029 0.000 3.550 88 I HA -0.042 4.121 4.170 -0.012 0.000 0.295 88 I C 1.189 177.112 176.117 -0.323 0.000 1.291 88 I CA -0.113 61.081 61.300 -0.176 0.000 1.298 88 I CB -0.221 37.613 38.000 -0.276 0.000 1.026 88 I HN 0.063 nan 8.210 nan 0.000 0.491 89 T N 1.826 116.185 114.554 -0.326 0.000 2.665 89 T HA -0.223 4.120 4.350 -0.012 0.000 0.268 89 T C 2.179 176.752 174.700 -0.212 0.000 1.035 89 T CA 2.043 63.937 62.100 -0.344 0.000 1.151 89 T CB -0.309 68.478 68.868 -0.135 0.000 0.862 89 T HN 0.657 nan 8.240 nan 0.000 0.438 90 A N 1.241 123.983 122.820 -0.130 0.000 1.883 90 A HA -0.121 4.191 4.320 -0.012 0.000 0.217 90 A C 2.663 180.188 177.584 -0.099 0.000 1.186 90 A CA 2.118 54.104 52.037 -0.086 0.000 0.624 90 A CB -1.061 17.911 19.000 -0.047 0.000 0.822 90 A HN 0.431 nan 8.150 nan 0.000 0.444 91 S N -0.671 114.964 115.700 -0.108 0.000 2.359 91 S HA -0.145 4.318 4.470 -0.012 0.000 0.224 91 S C 1.925 176.428 174.600 -0.163 0.000 1.035 91 S CA 1.526 59.668 58.200 -0.097 0.000 1.018 91 S CB -0.472 62.677 63.200 -0.084 0.000 0.876 91 S HN 0.334 nan 8.310 nan 0.000 0.448 92 V N 2.449 122.207 119.914 -0.259 0.000 2.343 92 V HA -0.197 3.916 4.120 -0.012 0.000 0.247 92 V C 1.850 177.749 176.094 -0.324 0.000 1.051 92 V CA 1.691 63.778 62.300 -0.355 0.000 1.036 92 V CB -0.882 30.686 31.823 -0.426 0.000 0.654 92 V HN 0.514 nan 8.190 nan 0.000 0.451 93 N N -1.070 117.488 118.700 -0.237 0.000 2.188 93 N HA -0.206 4.527 4.740 -0.012 0.000 0.184 93 N C 1.900 177.315 175.510 -0.158 0.000 1.018 93 N CA 1.436 54.375 53.050 -0.186 0.000 0.858 93 N CB -0.243 38.176 38.487 -0.114 0.000 0.989 93 N HN 0.512 nan 8.380 nan 0.000 0.426 94 c N 0.908 119.428 118.600 -0.133 0.000 2.466 94 c HA 0.115 4.678 4.570 -0.012 0.000 0.278 94 c C 2.917 176.887 174.090 -0.199 0.000 1.288 94 c CA 0.843 57.103 56.329 -0.116 0.000 1.722 94 c CB -1.104 41.369 42.510 -0.060 0.000 2.017 94 c HN 0.466 nan 8.230 nan 0.000 0.488 95 A N 0.541 123.268 122.820 -0.156 0.000 1.908 95 A HA -0.225 4.088 4.320 -0.012 0.000 0.218 95 A C 2.176 179.705 177.584 -0.091 0.000 1.181 95 A CA 2.038 54.057 52.037 -0.029 0.000 0.627 95 A CB -0.635 18.333 19.000 -0.052 0.000 0.818 95 A HN 0.768 nan 8.150 nan 0.000 0.445 96 K N -0.276 119.944 120.400 -0.299 0.000 2.063 96 K HA -0.150 4.163 4.320 -0.012 0.000 0.208 96 K C 2.099 178.671 176.600 -0.047 0.000 1.048 96 K CA 1.578 57.632 56.287 -0.389 0.000 0.928 96 K CB -0.145 31.955 32.500 -0.667 0.000 0.713 96 K HN 0.391 nan 8.250 nan 0.000 0.442 97 K N 0.679 121.020 120.400 -0.097 0.000 2.057 97 K HA -0.080 4.233 4.320 -0.012 0.000 0.206 97 K C 2.173 178.684 176.600 -0.148 0.000 1.050 97 K CA 1.169 57.428 56.287 -0.047 0.000 0.935 97 K CB -0.167 32.320 32.500 -0.021 0.000 0.715 97 K HN 0.144 nan 8.250 nan 0.000 0.439 98 I N 0.507 120.813 120.570 -0.439 0.000 2.142 98 I HA -0.254 3.909 4.170 -0.012 0.000 0.240 98 I C 2.415 178.387 176.117 -0.242 0.000 1.078 98 I CA 0.903 61.774 61.300 -0.715 0.000 1.343 98 I CB -0.399 36.912 38.000 -1.149 0.000 1.046 98 I HN -0.072 nan 8.210 nan 0.000 0.405 99 V N 0.251 120.170 119.914 0.008 0.000 2.720 99 V HA -0.225 3.888 4.120 -0.012 0.000 0.256 99 V C 2.080 178.267 176.094 0.154 0.000 1.082 99 V CA 2.177 64.566 62.300 0.149 0.000 1.101 99 V CB -0.184 31.872 31.823 0.389 0.000 0.693 99 V HN 0.400 nan 8.190 nan 0.000 0.479 100 S N -0.709 115.085 115.700 0.157 0.000 2.575 100 S HA 0.005 4.468 4.470 -0.012 0.000 0.215 100 S C 1.266 175.923 174.600 0.094 0.000 0.966 100 S CA 0.471 58.757 58.200 0.143 0.000 0.911 100 S CB -0.034 63.269 63.200 0.171 0.000 0.780 100 S HN 0.639 nan 8.310 nan 0.000 0.514 101 D N 1.014 121.458 120.400 0.073 0.000 2.347 101 D HA 0.158 4.791 4.640 -0.012 0.000 0.213 101 D C 1.547 177.874 176.300 0.045 0.000 0.985 101 D CA 1.022 55.069 54.000 0.079 0.000 0.879 101 D CB 0.077 40.955 40.800 0.131 0.000 0.919 101 D HN 0.481 nan 8.370 nan 0.000 0.526 102 G N -0.114 108.709 108.800 0.039 0.000 2.624 102 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.190 102 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.190 102 G C 0.788 175.704 174.900 0.026 0.000 1.008 102 G CA 0.001 45.119 45.100 0.030 0.000 0.731 102 G HN 0.262 nan 8.290 nan 0.000 0.478 103 N N 1.143 119.847 118.700 0.008 0.000 2.203 103 N HA 0.462 5.195 4.740 -0.012 0.000 0.207 103 N C 1.470 176.995 175.510 0.025 0.000 1.130 103 N CA 1.233 54.291 53.050 0.012 0.000 0.861 103 N CB 0.858 39.336 38.487 -0.016 0.000 1.005 103 N HN 1.246 nan 8.380 nan 0.000 0.507 104 G N 1.753 110.574 108.800 0.034 0.000 2.594 104 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.297 104 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.297 104 G C 0.847 175.627 174.900 -0.200 0.000 1.273 104 G CA 0.443 45.563 45.100 0.032 0.000 0.974 104 G HN 0.220 nan 8.290 nan 0.000 0.552 105 M N 1.548 120.773 119.600 -0.625 0.000 2.700 105 M HA -0.008 4.465 4.480 -0.012 0.000 0.249 105 M C 2.033 178.150 176.300 -0.306 0.000 1.082 105 M CA 0.690 55.448 55.300 -0.903 0.000 1.077 105 M CB -0.438 30.654 32.600 -2.513 0.000 1.477 105 M HN 0.470 nan 8.290 nan 0.000 0.529 106 N N 0.905 119.596 118.700 -0.015 0.000 2.519 106 N HA -0.070 4.663 4.740 -0.012 0.000 0.186 106 N C 1.559 177.123 175.510 0.089 0.000 1.062 106 N CA 1.014 54.204 53.050 0.234 0.000 0.910 106 N CB -0.035 38.575 38.487 0.205 0.000 0.958 106 N HN 0.348 nan 8.380 nan 0.000 0.445 107 A N -0.017 122.750 122.820 -0.088 0.000 2.125 107 A HA -0.093 4.220 4.320 -0.012 0.000 0.219 107 A C 0.572 177.940 177.584 -0.360 0.000 1.156 107 A CA 0.443 52.295 52.037 -0.307 0.000 0.671 107 A CB -0.179 18.469 19.000 -0.587 0.000 0.794 107 A HN 0.279 nan 8.150 nan 0.000 0.459 108 W N -0.105 121.182 121.300 -0.020 0.000 2.282 108 W HA 0.346 4.999 4.660 -0.012 0.000 0.322 108 W C 1.099 177.692 176.519 0.123 0.000 1.011 108 W CA -0.863 56.503 57.345 0.035 0.000 1.392 108 W CB 1.040 30.494 29.460 -0.010 0.000 1.215 108 W HN 0.040 nan 8.180 nan 0.000 0.394 109 V N 4.932 124.982 119.914 0.226 0.000 2.282 109 V HA -0.349 3.764 4.120 -0.012 0.000 0.249 109 V C 2.048 178.238 176.094 0.160 0.000 1.057 109 V CA 3.189 65.584 62.300 0.158 0.000 1.032 109 V CB -0.397 31.484 31.823 0.096 0.000 0.645 109 V HN 0.584 nan 8.190 nan 0.000 0.447 110 A N -1.398 121.538 122.820 0.195 0.000 1.933 110 A HA -0.270 4.043 4.320 -0.012 0.000 0.218 110 A C 1.929 179.597 177.584 0.139 0.000 1.175 110 A CA 1.994 54.117 52.037 0.142 0.000 0.628 110 A CB -1.068 18.045 19.000 0.189 0.000 0.814 110 A HN 0.893 nan 8.150 nan 0.000 0.444 111 W N 0.498 121.835 121.300 0.061 0.000 2.379 111 W HA -0.155 4.497 4.660 -0.013 0.000 0.307 111 W C 2.414 178.934 176.519 0.001 0.000 1.200 111 W CA 1.972 59.316 57.345 -0.002 0.000 1.297 111 W CB -0.246 29.181 29.460 -0.055 0.000 1.140 111 W HN 0.294 nan 8.180 nan 0.000 0.507 112 R N 0.284 120.848 120.500 0.107 0.000 2.083 112 R HA -0.206 4.127 4.340 -0.012 0.000 0.237 112 R C 1.823 177.986 176.300 -0.229 0.000 1.137 112 R CA 2.188 58.232 56.100 -0.094 0.000 0.951 112 R CB -0.593 29.782 30.300 0.125 0.000 0.851 112 R HN 0.141 nan 8.270 nan 0.000 0.434 113 N N -0.313 118.302 118.700 -0.142 0.000 2.424 113 N HA -0.009 4.724 4.740 -0.012 0.000 0.178 113 N C 0.839 176.219 175.510 -0.216 0.000 1.060 113 N CA 0.835 53.791 53.050 -0.156 0.000 0.901 113 N CB 0.340 38.767 38.487 -0.100 0.000 0.979 113 N HN 0.289 nan 8.380 nan 0.000 0.451 114 R N -1.619 118.722 120.500 -0.265 0.000 2.521 114 R HA 0.333 4.666 4.340 -0.012 0.000 0.289 114 R C 0.766 176.941 176.300 -0.209 0.000 0.936 114 R CA 0.007 55.916 56.100 -0.318 0.000 1.089 114 R CB 0.547 30.468 30.300 -0.632 0.000 1.348 114 R HN 0.116 nan 8.270 nan 0.000 0.536 115 c N 0.257 118.667 118.600 -0.317 0.000 2.426 115 c HA 0.189 4.752 4.570 -0.012 0.000 0.436 115 c C 0.938 174.727 174.090 -0.502 0.000 1.380 115 c CA -0.432 55.709 56.329 -0.314 0.000 2.446 115 c CB 0.172 42.458 42.510 -0.373 0.000 2.794 115 c HN 0.247 nan 8.230 nan 0.000 0.559 116 K N 1.352 121.143 120.400 -1.016 0.000 2.491 116 K HA 0.285 4.598 4.320 -0.012 0.000 0.279 116 K C 1.114 177.496 176.600 -0.363 0.000 1.026 116 K CA 1.293 57.034 56.287 -0.911 0.000 1.070 116 K CB -0.197 31.631 32.500 -1.121 0.000 0.887 116 K HN 0.679 nan 8.250 nan 0.000 0.481 117 G N 2.570 111.260 108.800 -0.183 0.000 2.155 117 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.257 117 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.257 117 G C 0.161 175.032 174.900 -0.047 0.000 0.983 117 G CA 0.794 45.845 45.100 -0.081 0.000 0.676 117 G HN 0.848 nan 8.290 nan 0.000 0.528 118 T N -2.693 111.841 114.554 -0.033 0.000 2.937 118 T HA 0.561 4.904 4.350 -0.012 0.000 0.283 118 T C -0.092 174.651 174.700 0.071 0.000 1.012 118 T CA 0.186 62.300 62.100 0.024 0.000 0.997 118 T CB 2.089 70.992 68.868 0.058 0.000 1.136 118 T HN 0.239 nan 8.240 nan 0.000 0.551 119 D N 0.968 121.416 120.400 0.080 0.000 2.517 119 D HA 0.218 4.851 4.640 -0.012 0.000 0.220 119 D C 1.571 177.965 176.300 0.156 0.000 1.158 119 D CA -0.475 53.577 54.000 0.086 0.000 0.992 119 D CB -0.118 40.707 40.800 0.041 0.000 1.058 119 D HN 0.518 nan 8.370 nan 0.000 0.516 120 V N 1.528 121.582 119.914 0.233 0.000 2.720 120 V HA -0.248 3.865 4.120 -0.012 0.000 0.256 120 V C 2.063 178.377 176.094 0.367 0.000 1.082 120 V CA 1.622 64.175 62.300 0.421 0.000 1.101 120 V CB -1.064 30.952 31.823 0.322 0.000 0.693 120 V HN 0.538 nan 8.190 nan 0.000 0.479 121 Q N 0.777 120.696 119.800 0.199 0.000 2.297 121 Q HA -0.139 4.194 4.340 -0.012 0.000 0.208 121 Q C 2.172 178.229 176.000 0.095 0.000 0.981 121 Q CA 1.752 57.639 55.803 0.141 0.000 0.876 121 Q CB -0.429 28.362 28.738 0.089 0.000 0.921 121 Q HN 0.800 nan 8.270 nan 0.000 0.446 122 A N -0.642 122.192 122.820 0.024 0.000 2.015 122 A HA -0.151 4.162 4.320 -0.012 0.000 0.219 122 A C 1.308 178.786 177.584 -0.177 0.000 1.163 122 A CA 0.853 52.810 52.037 -0.132 0.000 0.646 122 A CB -0.854 17.985 19.000 -0.267 0.000 0.806 122 A HN 0.653 nan 8.150 nan 0.000 0.448 123 W N 0.442 121.780 121.300 0.063 0.000 2.425 123 W HA -0.008 4.644 4.660 -0.014 0.000 0.277 123 W C 1.703 178.254 176.519 0.052 0.000 1.231 123 W CA 0.960 58.346 57.345 0.068 0.000 1.248 123 W CB -0.178 29.333 29.460 0.085 0.000 1.117 123 W HN 0.474 nan 8.180 nan 0.000 0.568 124 I N -0.522 120.177 120.570 0.215 0.000 3.904 124 I HA 0.300 4.463 4.170 -0.012 0.000 0.333 124 I C 0.041 176.200 176.117 0.071 0.000 1.361 124 I CA -0.554 60.826 61.300 0.133 0.000 1.116 124 I CB -0.486 37.591 38.000 0.128 0.000 1.028 124 I HN -0.273 nan 8.210 nan 0.000 0.398 125 R N 2.374 122.897 120.500 0.039 0.000 2.446 125 R HA 0.427 4.760 4.340 -0.012 0.000 0.314 125 R C 1.123 177.428 176.300 0.009 0.000 1.003 125 R CA 0.615 56.720 56.100 0.008 0.000 1.018 125 R CB -0.161 30.124 30.300 -0.026 0.000 0.945 125 R HN 0.489 nan 8.270 nan 0.000 0.419 126 G N 1.572 110.378 108.800 0.011 0.000 2.176 126 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.253 126 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.253 126 G C 0.215 175.124 174.900 0.015 0.000 0.979 126 G CA -0.163 44.943 45.100 0.010 0.000 0.641 126 G HN 0.668 nan 8.290 nan 0.000 0.530 127 c N 1.417 120.030 118.600 0.022 0.000 2.605 127 c HA 0.581 5.144 4.570 -0.012 0.000 0.404 127 c C 1.106 175.206 174.090 0.017 0.000 1.284 127 c CA -0.617 55.724 56.329 0.021 0.000 2.199 127 c CB 0.736 43.264 42.510 0.030 0.000 2.647 127 c HN 0.397 nan 8.230 nan 0.000 0.604 128 R N 3.026 123.533 120.500 0.013 0.000 2.565 128 R HA 0.504 4.837 4.340 -0.012 0.000 0.286 128 R C -0.702 175.604 176.300 0.009 0.000 1.256 128 R CA 0.165 56.270 56.100 0.009 0.000 1.238 128 R CB -0.063 30.241 30.300 0.006 0.000 1.153 128 R HN 0.656 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502