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 1sf6_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 0.000 176.680 176.600 0.133 0.000 0.988 1 K CA 0.000 56.352 56.287 0.108 0.000 0.838 1 K CB 0.000 32.590 32.500 0.151 0.000 1.064 2 V N 2.887 122.805 119.914 0.006 0.000 2.304 2 V HA 0.484 4.594 4.120 -0.015 0.000 0.278 2 V C -1.064 174.997 176.094 -0.055 0.000 1.018 2 V CA -0.535 61.785 62.300 0.033 0.000 0.814 2 V CB 0.289 32.101 31.823 -0.018 0.000 1.021 2 V HN 0.490 nan 8.190 nan 0.000 0.440 3 F N 2.478 122.431 119.950 0.006 0.000 2.420 3 F HA 0.747 5.275 4.527 0.001 0.000 0.342 3 F C 1.108 176.737 175.800 -0.286 0.000 1.113 3 F CA -0.203 57.757 58.000 -0.067 0.000 1.059 3 F CB 1.763 40.767 39.000 0.006 0.000 1.128 3 F HN 0.550 nan 8.300 nan 0.000 0.475 4 G N 2.147 110.865 108.800 -0.136 0.000 2.547 4 G HA2 0.205 4.155 3.960 -0.015 0.000 0.291 4 G HA3 0.205 4.155 3.960 -0.015 0.000 0.291 4 G C 0.886 175.527 174.900 -0.431 0.000 1.211 4 G CA -0.613 44.303 45.100 -0.307 0.000 0.950 4 G HN 0.765 nan 8.290 nan 0.000 0.504 5 R N -1.250 119.001 120.500 -0.415 0.000 2.119 5 R HA -0.147 4.183 4.340 -0.015 0.000 0.246 5 R C 1.253 177.509 176.300 -0.073 0.000 1.146 5 R CA 2.052 57.998 56.100 -0.256 0.000 0.962 5 R CB -0.416 29.819 30.300 -0.108 0.000 0.863 5 R HN 0.394 nan 8.270 nan 0.000 0.442 6 c N 0.385 118.956 118.600 -0.049 0.000 2.881 6 c HA 0.332 4.892 4.570 -0.015 0.000 0.290 6 c C 0.719 174.831 174.090 0.037 0.000 1.362 6 c CA -0.661 55.675 56.329 0.011 0.000 1.757 6 c CB 0.183 42.699 42.510 0.010 0.000 2.265 6 c HN 0.468 nan 8.230 nan 0.000 0.600 7 E N -0.175 120.059 120.200 0.057 0.000 2.508 7 E HA 0.166 4.507 4.350 -0.015 0.000 0.217 7 E C 1.482 178.275 176.600 0.322 0.000 0.896 7 E CA 0.065 56.552 56.400 0.144 0.000 1.118 7 E CB 0.202 29.955 29.700 0.089 0.000 1.133 7 E HN 0.565 nan 8.360 nan 0.000 0.526 8 L N 0.179 121.575 121.223 0.290 0.000 2.477 8 L HA 0.251 4.582 4.340 -0.015 0.000 0.220 8 L C 1.835 178.647 176.870 -0.096 0.000 1.106 8 L CA 0.613 55.440 54.840 -0.022 0.000 0.851 8 L CB 0.184 42.102 42.059 -0.236 0.000 0.994 8 L HN -0.006 nan 8.230 nan 0.000 0.462 9 A N -0.706 122.141 122.820 0.044 0.000 2.115 9 A HA 0.278 4.589 4.320 -0.015 0.000 0.211 9 A C 2.173 179.785 177.584 0.046 0.000 1.169 9 A CA 0.696 52.765 52.037 0.053 0.000 0.787 9 A CB -0.303 18.770 19.000 0.121 0.000 0.858 9 A HN 0.391 nan 8.150 nan 0.000 0.474 10 A N -0.214 122.638 122.820 0.053 0.000 2.172 10 A HA 0.334 4.645 4.320 -0.015 0.000 0.216 10 A C 2.019 179.621 177.584 0.030 0.000 1.154 10 A CA 1.310 53.373 52.037 0.043 0.000 0.701 10 A CB -0.499 18.527 19.000 0.045 0.000 0.789 10 A HN 0.895 nan 8.150 nan 0.000 0.465 11 A N -0.981 121.860 122.820 0.036 0.000 2.218 11 A HA 0.236 4.546 4.320 -0.015 0.000 0.209 11 A C 1.926 179.584 177.584 0.125 0.000 1.168 11 A CA 0.657 52.736 52.037 0.070 0.000 0.804 11 A CB -0.451 18.608 19.000 0.099 0.000 0.834 11 A HN 0.507 nan 8.150 nan 0.000 0.482 12 M N -0.669 118.948 119.600 0.028 0.000 2.132 12 M HA -0.129 4.341 4.480 -0.015 0.000 0.263 12 M C 2.167 178.453 176.300 -0.023 0.000 1.065 12 M CA 1.757 57.039 55.300 -0.031 0.000 1.122 12 M CB -0.244 32.298 32.600 -0.097 0.000 1.365 12 M HN 0.403 nan 8.290 nan 0.000 0.411 13 K N 0.391 120.779 120.400 -0.021 0.000 2.283 13 K HA -0.142 4.169 4.320 -0.015 0.000 0.202 13 K C 1.965 178.517 176.600 -0.079 0.000 1.048 13 K CA 0.927 57.192 56.287 -0.037 0.000 0.948 13 K CB 0.037 32.529 32.500 -0.013 0.000 0.742 13 K HN 0.169 nan 8.250 nan 0.000 0.458 14 R N -0.523 119.904 120.500 -0.121 0.000 2.299 14 R HA -0.038 4.292 4.340 -0.015 0.000 0.197 14 R C 0.293 176.280 176.300 -0.522 0.000 0.971 14 R CA 0.855 56.779 56.100 -0.294 0.000 1.030 14 R CB 0.122 30.209 30.300 -0.355 0.000 0.932 14 R HN 0.332 nan 8.270 nan 0.000 0.477 15 H N -2.044 116.955 119.070 -0.118 0.000 2.784 15 H HA 0.288 4.833 4.556 -0.017 0.000 0.273 15 H C 0.777 175.985 175.328 -0.199 0.000 1.112 15 H CA 0.501 56.458 56.048 -0.152 0.000 1.162 15 H CB 1.688 31.350 29.762 -0.166 0.000 1.586 15 H HN 0.387 nan 8.280 nan 0.000 0.548 16 G N 0.755 109.484 108.800 -0.117 0.000 2.175 16 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.244 16 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.244 16 G C 1.025 175.826 174.900 -0.165 0.000 0.982 16 G CA 0.368 45.367 45.100 -0.168 0.000 0.641 16 G HN 0.384 nan 8.290 nan 0.000 0.527 17 L N 0.666 121.785 121.223 -0.173 0.000 2.456 17 L HA 0.111 4.441 4.340 -0.015 0.000 0.224 17 L C 1.319 178.150 176.870 -0.065 0.000 1.148 17 L CA 0.702 55.398 54.840 -0.239 0.000 0.825 17 L CB -0.106 41.673 42.059 -0.467 0.000 0.937 17 L HN 0.272 nan 8.230 nan 0.000 0.450 18 D N 1.104 121.500 120.400 -0.006 0.000 2.382 18 D HA -0.070 4.560 4.640 -0.015 0.000 0.259 18 D C 0.347 176.722 176.300 0.125 0.000 1.224 18 D CA 0.154 54.192 54.000 0.064 0.000 0.894 18 D CB 0.180 41.005 40.800 0.042 0.000 1.127 18 D HN 0.017 nan 8.370 nan 0.000 0.487 19 N N 2.798 121.601 118.700 0.172 0.000 2.716 19 N HA -0.311 4.419 4.740 -0.015 0.000 0.250 19 N C -1.048 174.572 175.510 0.183 0.000 1.033 19 N CA 0.492 53.645 53.050 0.172 0.000 0.727 19 N CB -1.728 36.827 38.487 0.114 0.000 0.950 19 N HN 0.488 nan 8.380 nan 0.000 0.541 20 Y N 1.047 121.400 120.300 0.089 0.000 2.326 20 Y HA 0.348 4.889 4.550 -0.015 0.000 0.337 20 Y C 1.382 177.312 175.900 0.051 0.000 1.023 20 Y CA -0.698 57.427 58.100 0.042 0.000 1.143 20 Y CB 0.646 39.098 38.460 -0.014 0.000 1.183 20 Y HN 0.266 nan 8.280 nan 0.000 0.485 21 R N 4.261 124.248 120.500 -0.855 0.000 3.422 21 R HA -0.229 4.101 4.340 -0.015 0.000 0.267 21 R C 0.854 176.924 176.300 -0.384 0.000 1.074 21 R CA 1.109 56.780 56.100 -0.716 0.000 0.718 21 R CB -1.569 28.176 30.300 -0.924 0.000 1.157 21 R HN 1.543 nan 8.270 nan 0.000 0.440 22 G N -2.099 106.560 108.800 -0.235 0.000 2.253 22 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.251 22 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.251 22 G C -0.309 174.558 174.900 -0.055 0.000 0.998 22 G CA 0.446 45.449 45.100 -0.161 0.000 0.621 22 G HN 0.349 nan 8.290 nan 0.000 0.524 23 Y N 1.631 121.933 120.300 0.004 0.000 2.313 23 Y HA 0.685 5.226 4.550 -0.016 0.000 0.332 23 Y C 0.925 176.877 175.900 0.087 0.000 1.071 23 Y CA -0.839 57.246 58.100 -0.025 0.000 1.169 23 Y CB 1.657 39.998 38.460 -0.197 0.000 1.192 23 Y HN 0.139 nan 8.280 nan 0.000 0.487 24 S N 2.754 118.572 115.700 0.197 0.000 2.549 24 S HA 0.059 4.520 4.470 -0.015 0.000 0.279 24 S C 0.956 175.723 174.600 0.280 0.000 1.321 24 S CA -0.658 57.655 58.200 0.188 0.000 1.054 24 S CB 0.298 63.570 63.200 0.119 0.000 0.899 24 S HN 0.698 nan 8.310 nan 0.000 0.497 25 L N 5.809 127.236 121.223 0.340 0.000 2.622 25 L HA 0.251 4.582 4.340 -0.015 0.000 0.233 25 L C 1.935 178.987 176.870 0.304 0.000 1.156 25 L CA 1.678 56.795 54.840 0.462 0.000 0.866 25 L CB -0.962 41.223 42.059 0.211 0.000 0.980 25 L HN 0.886 nan 8.230 nan 0.000 0.448 26 G N -0.814 108.103 108.800 0.196 0.000 2.403 26 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.216 26 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.216 26 G C 1.385 176.366 174.900 0.135 0.000 1.154 26 G CA 0.358 45.549 45.100 0.152 0.000 0.784 26 G HN 0.444 nan 8.290 nan 0.000 0.538 27 N N -0.018 118.720 118.700 0.064 0.000 2.453 27 N HA -0.078 4.653 4.740 -0.015 0.000 0.183 27 N C 1.704 177.095 175.510 -0.199 0.000 1.041 27 N CA 0.691 53.699 53.050 -0.070 0.000 0.900 27 N CB -0.142 38.218 38.487 -0.211 0.000 0.961 27 N HN 0.563 nan 8.380 nan 0.000 0.443 28 W N 0.937 122.167 121.300 -0.116 0.000 2.444 28 W HA -0.007 4.644 4.660 -0.015 0.000 0.308 28 W C 2.316 178.744 176.519 -0.152 0.000 1.183 28 W CA 0.096 57.317 57.345 -0.206 0.000 1.340 28 W CB -0.760 28.586 29.460 -0.190 0.000 1.138 28 W HN -0.236 nan 8.180 nan 0.000 0.510 29 V N 0.145 120.176 119.914 0.195 0.000 2.380 29 V HA -0.405 3.706 4.120 -0.015 0.000 0.251 29 V C 2.228 178.358 176.094 0.059 0.000 1.063 29 V CA 1.721 64.103 62.300 0.137 0.000 1.055 29 V CB -1.536 30.400 31.823 0.188 0.000 0.657 29 V HN 0.502 nan 8.190 nan 0.000 0.455 30 c N 0.762 119.343 118.600 -0.031 0.000 2.393 30 c HA -0.226 4.335 4.570 -0.015 0.000 0.276 30 c C 3.115 177.004 174.090 -0.334 0.000 1.215 30 c CA 1.217 57.288 56.329 -0.431 0.000 1.743 30 c CB -1.330 40.632 42.510 -0.913 0.000 2.044 30 c HN 0.603 nan 8.230 nan 0.000 0.464 31 A N 0.275 123.013 122.820 -0.137 0.000 2.032 31 A HA 0.036 4.347 4.320 -0.015 0.000 0.221 31 A C 2.460 180.034 177.584 -0.017 0.000 1.165 31 A CA 2.365 54.418 52.037 0.026 0.000 0.645 31 A CB -1.075 17.918 19.000 -0.011 0.000 0.807 31 A HN 1.012 nan 8.150 nan 0.000 0.453 32 A N 0.007 122.757 122.820 -0.115 0.000 1.940 32 A HA -0.202 4.109 4.320 -0.015 0.000 0.219 32 A C 2.042 179.402 177.584 -0.374 0.000 1.176 32 A CA 2.352 54.290 52.037 -0.165 0.000 0.631 32 A CB -0.395 18.528 19.000 -0.128 0.000 0.814 32 A HN 0.468 nan 8.150 nan 0.000 0.446 33 K N -1.012 119.008 120.400 -0.634 0.000 2.280 33 K HA -0.041 4.270 4.320 -0.015 0.000 0.202 33 K C 1.027 177.147 176.600 -0.799 0.000 1.047 33 K CA 1.358 57.049 56.287 -0.993 0.000 0.942 33 K CB -0.498 31.398 32.500 -1.006 0.000 0.739 33 K HN 0.429 nan 8.250 nan 0.000 0.457 34 F N 0.281 120.090 119.950 -0.235 0.000 2.619 34 F HA 0.182 4.702 4.527 -0.013 0.000 0.293 34 F C 2.024 177.791 175.800 -0.056 0.000 1.119 34 F CA 0.357 58.279 58.000 -0.129 0.000 1.445 34 F CB 0.189 39.105 39.000 -0.140 0.000 1.119 34 F HN 0.012 nan 8.300 nan 0.000 0.573 35 E N -0.504 119.747 120.200 0.086 0.000 2.075 35 E HA 0.074 4.414 4.350 -0.015 0.000 0.190 35 E C 1.438 178.069 176.600 0.051 0.000 0.969 35 E CA 1.024 57.492 56.400 0.114 0.000 0.815 35 E CB -0.083 29.739 29.700 0.203 0.000 0.776 35 E HN 0.153 nan 8.360 nan 0.000 0.457 36 S N 0.444 116.141 115.700 -0.005 0.000 2.787 36 S HA 0.052 4.512 4.470 -0.015 0.000 0.255 36 S C -0.032 174.546 174.600 -0.036 0.000 1.051 36 S CA -0.258 57.943 58.200 0.001 0.000 1.124 36 S CB 0.418 63.639 63.200 0.035 0.000 1.104 36 S HN 0.184 nan 8.310 nan 0.000 0.623 37 N N 1.544 120.149 118.700 -0.158 0.000 2.681 37 N HA -0.240 4.491 4.740 -0.015 0.000 0.259 37 N C -0.517 174.957 175.510 -0.060 0.000 1.066 37 N CA 0.391 53.288 53.050 -0.255 0.000 0.717 37 N CB -2.226 36.201 38.487 -0.100 0.000 0.885 37 N HN 0.297 nan 8.380 nan 0.000 0.547 38 F N -3.435 116.526 119.950 0.019 0.000 3.084 38 F HA -0.300 4.219 4.527 -0.013 0.000 0.286 38 F C 0.798 176.659 175.800 0.101 0.000 0.855 38 F CA 1.034 59.066 58.000 0.053 0.000 1.091 38 F CB -1.879 37.176 39.000 0.092 0.000 1.177 38 F HN 0.550 nan 8.300 nan 0.000 0.542 39 N N 0.177 118.996 118.700 0.197 0.000 2.372 39 N HA 0.412 5.143 4.740 -0.015 0.000 0.285 39 N C 0.787 176.374 175.510 0.129 0.000 1.008 39 N CA 0.224 53.379 53.050 0.174 0.000 0.880 39 N CB 1.354 39.917 38.487 0.127 0.000 1.239 39 N HN 0.119 nan 8.380 nan 0.000 0.484 40 T N 0.217 114.860 114.554 0.149 0.000 3.129 40 T HA 0.095 4.436 4.350 -0.015 0.000 0.251 40 T C 0.649 175.411 174.700 0.102 0.000 1.117 40 T CA 0.697 62.864 62.100 0.112 0.000 1.034 40 T CB -0.060 68.880 68.868 0.122 0.000 0.968 40 T HN 0.582 nan 8.240 nan 0.000 0.526 41 Q N 0.107 119.966 119.800 0.098 0.000 2.189 41 Q HA 0.478 4.809 4.340 -0.015 0.000 0.223 41 Q C 0.336 176.375 176.000 0.064 0.000 0.828 41 Q CA -0.344 55.509 55.803 0.082 0.000 0.967 41 Q CB 1.073 29.856 28.738 0.074 0.000 1.139 41 Q HN 0.598 nan 8.270 nan 0.000 0.497 42 A N 1.811 124.667 122.820 0.061 0.000 2.350 42 A HA 0.436 4.746 4.320 -0.015 0.000 0.293 42 A C 0.185 177.780 177.584 0.019 0.000 1.231 42 A CA 0.053 52.113 52.037 0.039 0.000 0.883 42 A CB -0.013 19.013 19.000 0.043 0.000 1.133 42 A HN 0.158 nan 8.150 nan 0.000 0.533 43 T N 0.557 115.101 114.554 -0.016 0.000 2.896 43 T HA 0.747 5.087 4.350 -0.015 0.000 0.297 43 T C -0.687 173.952 174.700 -0.100 0.000 1.108 43 T CA -0.884 61.168 62.100 -0.079 0.000 1.004 43 T CB 1.477 70.244 68.868 -0.168 0.000 1.159 43 T HN 0.601 nan 8.240 nan 0.000 0.499 44 N N -0.481 118.140 118.700 -0.131 0.000 2.610 44 N HA 0.527 5.257 4.740 -0.015 0.000 0.264 44 N C -1.165 174.270 175.510 -0.125 0.000 1.348 44 N CA -1.058 51.931 53.050 -0.102 0.000 0.819 44 N CB 2.391 40.850 38.487 -0.047 0.000 1.521 44 N HN 0.741 nan 8.380 nan 0.000 0.497 45 R N 0.327 120.775 120.500 -0.086 0.000 2.541 45 R HA 0.394 4.725 4.340 -0.015 0.000 0.263 45 R C -0.882 175.401 176.300 -0.029 0.000 1.112 45 R CA -0.289 55.771 56.100 -0.066 0.000 1.170 45 R CB 0.516 30.789 30.300 -0.045 0.000 1.167 45 R HN 0.623 nan 8.270 nan 0.000 0.582 46 N N -1.070 117.625 118.700 -0.008 0.000 2.362 46 N HA 0.154 4.884 4.740 -0.015 0.000 0.298 46 N C -0.369 175.147 175.510 0.011 0.000 1.048 46 N CA -0.514 52.542 53.050 0.010 0.000 0.858 46 N CB 1.997 40.502 38.487 0.031 0.000 1.218 46 N HN 0.459 nan 8.380 nan 0.000 0.488 47 T N -0.019 114.542 114.554 0.012 0.000 3.139 47 T HA -0.061 4.279 4.350 -0.015 0.000 0.267 47 T C 0.113 174.821 174.700 0.013 0.000 1.164 47 T CA 0.982 63.088 62.100 0.010 0.000 1.075 47 T CB -0.151 68.724 68.868 0.010 0.000 0.904 47 T HN 0.480 nan 8.240 nan 0.000 0.540 48 D N -0.178 120.233 120.400 0.020 0.000 2.395 48 D HA 0.280 4.910 4.640 -0.015 0.000 0.213 48 D C 1.593 177.902 176.300 0.016 0.000 1.110 48 D CA 0.382 54.395 54.000 0.022 0.000 0.835 48 D CB 0.512 41.334 40.800 0.037 0.000 0.965 48 D HN 0.415 nan 8.370 nan 0.000 0.505 49 G N 1.270 110.077 108.800 0.013 0.000 2.175 49 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.244 49 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.244 49 G C 0.393 175.302 174.900 0.014 0.000 0.982 49 G CA 0.372 45.477 45.100 0.008 0.000 0.641 49 G HN 0.463 nan 8.290 nan 0.000 0.527 50 S N 0.445 116.161 115.700 0.028 0.000 2.498 50 S HA 0.724 5.184 4.470 -0.015 0.000 0.317 50 S C 0.066 174.698 174.600 0.054 0.000 1.090 50 S CA 0.440 58.670 58.200 0.050 0.000 1.089 50 S CB 2.109 65.348 63.200 0.065 0.000 0.997 50 S HN 0.536 nan 8.310 nan 0.000 0.470 51 T N 3.704 118.287 114.554 0.048 0.000 2.868 51 T HA 0.296 4.637 4.350 -0.015 0.000 0.292 51 T C -0.224 174.434 174.700 -0.071 0.000 1.028 51 T CA -0.298 61.763 62.100 -0.066 0.000 1.059 51 T CB 0.336 69.091 68.868 -0.188 0.000 0.991 51 T HN 0.684 nan 8.240 nan 0.000 0.531 52 D N -0.115 120.148 120.400 -0.228 0.000 2.384 52 D HA 0.479 5.110 4.640 -0.015 0.000 0.250 52 D C -0.935 175.104 176.300 -0.434 0.000 1.029 52 D CA -0.166 53.770 54.000 -0.108 0.000 0.990 52 D CB 1.318 42.093 40.800 -0.042 0.000 1.175 52 D HN 0.443 nan 8.370 nan 0.000 0.532 53 Y N -0.901 119.424 120.300 0.042 0.000 2.534 53 Y HA 0.475 5.015 4.550 -0.017 0.000 0.345 53 Y C 0.823 176.747 175.900 0.040 0.000 1.031 53 Y CA -0.455 57.669 58.100 0.040 0.000 1.022 53 Y CB 2.136 40.620 38.460 0.041 0.000 1.292 53 Y HN 0.669 nan 8.280 nan 0.000 0.459 54 G N 1.244 110.146 108.800 0.169 0.000 2.782 54 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.228 54 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.228 54 G C 0.168 175.122 174.900 0.090 0.000 1.372 54 G CA -0.057 45.115 45.100 0.120 0.000 0.862 54 G HN 0.832 nan 8.290 nan 0.000 0.547 55 I N 0.408 121.024 120.570 0.077 0.000 2.830 55 I HA 0.118 4.279 4.170 -0.015 0.000 0.263 55 I C 2.412 178.587 176.117 0.097 0.000 1.230 55 I CA 1.152 62.489 61.300 0.063 0.000 1.480 55 I CB -0.337 37.683 38.000 0.034 0.000 1.095 55 I HN 0.469 nan 8.210 nan 0.000 0.455 56 L N -0.145 121.152 121.223 0.122 0.000 2.156 56 L HA -0.042 4.289 4.340 -0.015 0.000 0.208 56 L C 0.753 177.734 176.870 0.185 0.000 1.095 56 L CA 0.308 55.266 54.840 0.196 0.000 0.770 56 L CB -0.440 41.704 42.059 0.142 0.000 0.914 56 L HN 0.211 nan 8.230 nan 0.000 0.439 57 Q N 0.511 120.383 119.800 0.120 0.000 2.460 57 Q HA -0.162 4.169 4.340 -0.015 0.000 0.311 57 Q C -0.596 175.427 176.000 0.039 0.000 1.396 57 Q CA 0.971 56.819 55.803 0.075 0.000 0.838 57 Q CB -1.881 26.903 28.738 0.076 0.000 1.140 57 Q HN 0.481 nan 8.270 nan 0.000 0.415 58 I N 1.496 122.123 120.570 0.094 0.000 2.603 58 I HA 0.304 4.465 4.170 -0.015 0.000 0.300 58 I C 0.620 176.892 176.117 0.258 0.000 1.017 58 I CA -1.029 60.332 61.300 0.102 0.000 1.098 58 I CB 1.702 39.735 38.000 0.054 0.000 1.279 58 I HN 0.163 nan 8.210 nan 0.000 0.437 59 N N 2.155 121.011 118.700 0.260 0.000 2.466 59 N HA 0.147 4.878 4.740 -0.015 0.000 0.294 59 N C 0.263 175.962 175.510 0.316 0.000 1.129 59 N CA -0.843 52.391 53.050 0.306 0.000 0.931 59 N CB 1.487 40.096 38.487 0.202 0.000 1.193 59 N HN 0.545 nan 8.380 nan 0.000 0.500 60 S N -0.038 115.838 115.700 0.293 0.000 2.603 60 S HA -0.023 4.438 4.470 -0.015 0.000 0.220 60 S C 1.463 176.111 174.600 0.081 0.000 0.967 60 S CA -0.106 58.189 58.200 0.159 0.000 0.920 60 S CB -0.289 62.984 63.200 0.122 0.000 0.773 60 S HN 0.649 nan 8.310 nan 0.000 0.529 61 R N -0.021 120.529 120.500 0.084 0.000 2.064 61 R HA 0.011 4.342 4.340 -0.015 0.000 0.228 61 R C 1.501 177.697 176.300 -0.172 0.000 1.144 61 R CA 1.811 57.883 56.100 -0.047 0.000 0.932 61 R CB -0.287 30.009 30.300 -0.007 0.000 0.833 61 R HN 0.570 nan 8.270 nan 0.000 0.429 62 W N -1.570 119.596 121.300 -0.223 0.000 2.704 62 W HA 0.107 4.757 4.660 -0.016 0.000 0.266 62 W C 1.428 177.461 176.519 -0.810 0.000 1.266 62 W CA -0.146 56.851 57.345 -0.580 0.000 1.377 62 W CB 0.023 29.007 29.460 -0.794 0.000 1.082 62 W HN 0.192 nan 8.180 nan 0.000 0.608 63 W N -1.249 120.158 121.300 0.179 0.000 2.922 63 W HA 0.148 4.799 4.660 -0.015 0.000 0.260 63 W C 1.100 177.641 176.519 0.037 0.000 1.088 63 W CA 0.461 57.865 57.345 0.098 0.000 1.694 63 W CB -0.648 28.852 29.460 0.067 0.000 1.064 63 W HN -0.363 nan 8.180 nan 0.000 0.611 64 c N -0.459 118.268 118.600 0.210 0.000 2.967 64 c HA 0.665 5.226 4.570 -0.015 0.000 0.372 64 c C -0.301 173.787 174.090 -0.003 0.000 1.455 64 c CA -1.135 55.237 56.329 0.071 0.000 1.638 64 c CB 0.717 43.223 42.510 -0.007 0.000 2.096 64 c HN 0.204 nan 8.230 nan 0.000 0.466 65 N N 0.961 119.632 118.700 -0.048 0.000 2.424 65 N HA 0.413 5.144 4.740 -0.015 0.000 0.271 65 N C -0.176 175.280 175.510 -0.091 0.000 0.985 65 N CA -0.138 52.880 53.050 -0.053 0.000 0.921 65 N CB 0.908 39.373 38.487 -0.037 0.000 1.149 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 1.902 122.271 120.400 -0.051 0.000 2.500 66 D HA 0.203 4.834 4.640 -0.015 0.000 0.218 66 D C 1.109 177.423 176.300 0.022 0.000 1.140 66 D CA 0.433 54.421 54.000 -0.020 0.000 0.830 66 D CB -0.212 40.641 40.800 0.088 0.000 1.055 66 D HN 0.655 nan 8.370 nan 0.000 0.512 67 G N 2.032 110.837 108.800 0.008 0.000 2.225 67 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.254 67 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.254 67 G C 1.157 176.064 174.900 0.012 0.000 0.988 67 G CA 0.372 45.475 45.100 0.006 0.000 0.625 67 G HN 0.596 nan 8.290 nan 0.000 0.527 68 R N -0.097 120.421 120.500 0.030 0.000 2.393 68 R HA 0.392 4.723 4.340 -0.015 0.000 0.244 68 R C 0.617 176.923 176.300 0.011 0.000 0.920 68 R CA 0.735 56.850 56.100 0.025 0.000 1.076 68 R CB 0.211 30.536 30.300 0.042 0.000 1.119 68 R HN 0.290 nan 8.270 nan 0.000 0.524 69 T N 2.693 117.249 114.554 0.002 0.000 3.149 69 T HA 0.408 4.749 4.350 -0.015 0.000 0.373 69 T C -2.552 172.112 174.700 -0.060 0.000 1.364 69 T CA -2.432 59.653 62.100 -0.026 0.000 1.110 69 T CB 0.962 69.821 68.868 -0.016 0.000 1.127 69 T HN 0.049 nan 8.240 nan 0.000 0.576 70 P HA 0.419 nan 4.420 nan 0.000 0.281 70 P C 0.804 178.027 177.300 -0.129 0.000 1.249 70 P CA 0.461 63.511 63.100 -0.083 0.000 0.810 70 P CB 0.892 32.554 31.700 -0.063 0.000 1.008 71 G N 0.798 109.511 108.800 -0.146 0.000 2.153 71 G HA2 -0.227 3.723 3.960 -0.015 0.000 0.252 71 G HA3 -0.227 3.723 3.960 -0.015 0.000 0.252 71 G C 0.357 175.074 174.900 -0.304 0.000 0.994 71 G CA 0.385 45.359 45.100 -0.210 0.000 0.698 71 G HN 0.720 nan 8.290 nan 0.000 0.521 72 S N -1.239 114.319 115.700 -0.236 0.000 2.541 72 S HA 0.633 5.094 4.470 -0.015 0.000 0.283 72 S C 1.543 176.007 174.600 -0.227 0.000 1.196 72 S CA -0.261 57.785 58.200 -0.257 0.000 1.062 72 S CB 1.171 64.281 63.200 -0.150 0.000 1.009 72 S HN 0.372 nan 8.310 nan 0.000 0.502 73 R N 2.298 122.640 120.500 -0.263 0.000 2.127 73 R HA 0.107 4.438 4.340 -0.015 0.000 0.217 73 R C 0.267 176.511 176.300 -0.094 0.000 1.074 73 R CA 0.605 56.597 56.100 -0.179 0.000 0.991 73 R CB -0.232 29.956 30.300 -0.186 0.000 0.895 73 R HN 0.836 nan 8.270 nan 0.000 0.450 74 N N 0.705 119.362 118.700 -0.071 0.000 2.738 74 N HA -0.177 4.554 4.740 -0.015 0.000 0.249 74 N C 0.097 175.643 175.510 0.060 0.000 1.047 74 N CA 0.262 53.317 53.050 0.008 0.000 0.707 74 N CB -1.269 37.213 38.487 -0.009 0.000 0.937 74 N HN 0.250 nan 8.380 nan 0.000 0.545 75 L N -1.357 119.927 121.223 0.102 0.000 2.353 75 L HA -0.150 4.180 4.340 -0.015 0.000 0.220 75 L C 2.129 179.163 176.870 0.273 0.000 1.133 75 L CA 1.270 56.231 54.840 0.202 0.000 0.798 75 L CB -0.329 41.885 42.059 0.259 0.000 0.922 75 L HN 0.501 nan 8.230 nan 0.000 0.445 76 c N -0.910 117.849 118.600 0.266 0.000 2.504 76 c HA 0.093 4.654 4.570 -0.015 0.000 0.279 76 c C 1.369 175.515 174.090 0.093 0.000 1.358 76 c CA -0.451 55.984 56.329 0.178 0.000 1.747 76 c CB -0.803 41.805 42.510 0.164 0.000 2.037 76 c HN 0.639 nan 8.230 nan 0.000 0.503 77 N N 0.476 119.221 118.700 0.074 0.000 2.725 77 N HA -0.157 4.574 4.740 -0.015 0.000 0.249 77 N C -0.637 174.884 175.510 0.018 0.000 1.103 77 N CA 0.992 54.065 53.050 0.037 0.000 0.707 77 N CB -1.110 37.399 38.487 0.037 0.000 1.043 77 N HN 0.549 nan 8.380 nan 0.000 0.553 78 I N 0.011 120.586 120.570 0.010 0.000 2.827 78 I HA 0.311 4.472 4.170 -0.015 0.000 0.298 78 I C -2.259 173.834 176.117 -0.040 0.000 1.235 78 I CA -1.841 59.453 61.300 -0.011 0.000 1.021 78 I CB 2.788 40.783 38.000 -0.009 0.000 1.259 78 I HN -0.264 nan 8.210 nan 0.000 0.427 79 P HA 0.049 nan 4.420 nan 0.000 0.268 79 P C 0.529 177.742 177.300 -0.144 0.000 1.204 79 P CA -0.082 62.964 63.100 -0.090 0.000 0.768 79 P CB 0.615 32.279 31.700 -0.060 0.000 0.842 80 c N 1.789 120.221 118.600 -0.280 0.000 2.419 80 c HA -0.103 4.457 4.570 -0.015 0.000 0.283 80 c C 2.601 176.491 174.090 -0.334 0.000 1.373 80 c CA 1.612 57.639 56.329 -0.504 0.000 1.781 80 c CB -1.806 39.923 42.510 -1.302 0.000 1.886 80 c HN 0.686 nan 8.230 nan 0.000 0.520 81 S N 0.882 116.472 115.700 -0.182 0.000 2.607 81 S HA 0.176 4.636 4.470 -0.015 0.000 0.224 81 S C 1.488 176.081 174.600 -0.012 0.000 0.969 81 S CA 0.813 58.995 58.200 -0.030 0.000 0.927 81 S CB -0.282 62.920 63.200 0.004 0.000 0.772 81 S HN 0.595 nan 8.310 nan 0.000 0.533 82 A N 0.754 123.549 122.820 -0.040 0.000 2.259 82 A HA 0.515 4.825 4.320 -0.015 0.000 0.208 82 A C 1.604 179.181 177.584 -0.011 0.000 1.201 82 A CA 0.237 52.261 52.037 -0.021 0.000 0.824 82 A CB -0.459 18.524 19.000 -0.029 0.000 0.838 82 A HN 0.593 nan 8.150 nan 0.000 0.485 83 L N -2.399 118.825 121.223 0.000 0.000 2.854 83 L HA 0.232 4.562 4.340 -0.015 0.000 0.249 83 L C 1.655 178.548 176.870 0.038 0.000 1.091 83 L CA 0.105 54.952 54.840 0.011 0.000 0.935 83 L CB -0.137 41.930 42.059 0.013 0.000 1.367 83 L HN 0.222 nan 8.230 nan 0.000 0.524 84 L N 0.032 121.295 121.223 0.066 0.000 2.549 84 L HA -0.030 4.301 4.340 -0.015 0.000 0.229 84 L C 1.449 178.365 176.870 0.076 0.000 1.158 84 L CA 0.262 55.154 54.840 0.087 0.000 0.842 84 L CB -0.126 42.004 42.059 0.118 0.000 0.952 84 L HN 0.154 nan 8.230 nan 0.000 0.452 85 S N -1.086 114.651 115.700 0.061 0.000 2.634 85 S HA 0.039 4.500 4.470 -0.015 0.000 0.261 85 S C 1.583 176.231 174.600 0.081 0.000 1.271 85 S CA 0.121 58.359 58.200 0.063 0.000 0.985 85 S CB 1.357 64.586 63.200 0.048 0.000 0.968 85 S HN 0.371 nan 8.310 nan 0.000 0.568 86 S N 1.305 117.059 115.700 0.090 0.000 2.374 86 S HA -0.156 4.304 4.470 -0.015 0.000 0.227 86 S C 0.576 175.255 174.600 0.132 0.000 1.037 86 S CA 1.371 59.649 58.200 0.129 0.000 1.024 86 S CB -0.634 62.622 63.200 0.093 0.000 0.861 86 S HN 0.792 nan 8.310 nan 0.000 0.456 87 D N 1.174 121.625 120.400 0.084 0.000 2.341 87 D HA 0.333 4.964 4.640 -0.015 0.000 0.245 87 D C 0.705 177.028 176.300 0.039 0.000 1.106 87 D CA -0.079 53.962 54.000 0.068 0.000 0.905 87 D CB 0.785 41.614 40.800 0.049 0.000 1.202 87 D HN 0.524 nan 8.370 nan 0.000 0.426 88 I N -0.855 119.722 120.570 0.012 0.000 4.390 88 I HA 0.115 4.275 4.170 -0.015 0.000 0.334 88 I C 1.295 177.351 176.117 -0.103 0.000 1.379 88 I CA -0.368 60.901 61.300 -0.052 0.000 1.197 88 I CB 0.097 38.041 38.000 -0.092 0.000 1.396 88 I HN 0.258 nan 8.210 nan 0.000 0.511 89 T N 0.055 114.593 114.554 -0.027 0.000 2.778 89 T HA -0.090 4.250 4.350 -0.015 0.000 0.269 89 T C 1.630 176.316 174.700 -0.023 0.000 1.050 89 T CA 1.714 63.828 62.100 0.023 0.000 1.137 89 T CB -0.291 68.633 68.868 0.094 0.000 0.860 89 T HN 0.522 nan 8.240 nan 0.000 0.468 90 A N 1.234 124.032 122.820 -0.037 0.000 2.343 90 A HA 0.394 4.705 4.320 -0.015 0.000 0.223 90 A C 2.329 179.875 177.584 -0.064 0.000 1.214 90 A CA 0.561 52.575 52.037 -0.037 0.000 0.900 90 A CB -0.205 18.785 19.000 -0.016 0.000 0.942 90 A HN 0.560 nan 8.150 nan 0.000 0.507 91 S N -0.001 115.647 115.700 -0.086 0.000 2.469 91 S HA -0.097 4.364 4.470 -0.015 0.000 0.238 91 S C 1.367 175.905 174.600 -0.104 0.000 0.998 91 S CA 1.320 59.470 58.200 -0.082 0.000 0.957 91 S CB -0.552 62.604 63.200 -0.074 0.000 0.764 91 S HN 0.244 nan 8.310 nan 0.000 0.514 92 V N 2.288 122.109 119.914 -0.154 0.000 3.306 92 V HA -0.046 4.065 4.120 -0.015 0.000 0.264 92 V C 1.997 178.024 176.094 -0.112 0.000 1.149 92 V CA 0.994 63.196 62.300 -0.163 0.000 1.143 92 V CB -1.302 30.371 31.823 -0.250 0.000 0.767 92 V HN 0.491 nan 8.190 nan 0.000 0.476 93 N N -0.167 118.486 118.700 -0.079 0.000 2.036 93 N HA -0.257 4.474 4.740 -0.015 0.000 0.195 93 N C 1.937 177.422 175.510 -0.042 0.000 1.037 93 N CA 1.954 54.972 53.050 -0.053 0.000 0.855 93 N CB -0.371 38.100 38.487 -0.028 0.000 1.033 93 N HN 0.495 nan 8.380 nan 0.000 0.423 94 c N 0.554 119.128 118.600 -0.043 0.000 2.435 94 c HA 0.120 4.681 4.570 -0.015 0.000 0.279 94 c C 2.724 176.749 174.090 -0.109 0.000 1.321 94 c CA 0.771 57.061 56.329 -0.065 0.000 1.752 94 c CB -1.312 41.170 42.510 -0.047 0.000 1.959 94 c HN 0.480 nan 8.230 nan 0.000 0.500 95 A N -0.184 122.598 122.820 -0.062 0.000 2.015 95 A HA -0.106 4.205 4.320 -0.015 0.000 0.219 95 A C 2.109 179.705 177.584 0.021 0.000 1.163 95 A CA 1.343 53.388 52.037 0.014 0.000 0.646 95 A CB -0.469 18.528 19.000 -0.004 0.000 0.806 95 A HN 0.724 nan 8.150 nan 0.000 0.448 96 K N -0.569 119.814 120.400 -0.028 0.000 2.525 96 K HA 0.033 4.343 4.320 -0.015 0.000 0.192 96 K C 1.312 177.955 176.600 0.072 0.000 1.029 96 K CA 0.758 57.054 56.287 0.017 0.000 1.029 96 K CB 0.096 32.569 32.500 -0.045 0.000 0.814 96 K HN 0.452 nan 8.250 nan 0.000 0.503 97 K N -0.330 120.080 120.400 0.017 0.000 2.367 97 K HA 0.197 4.507 4.320 -0.015 0.000 0.198 97 K C 1.465 178.048 176.600 -0.027 0.000 1.132 97 K CA 0.068 56.362 56.287 0.013 0.000 0.941 97 K CB 0.373 32.872 32.500 -0.002 0.000 1.052 97 K HN -0.041 nan 8.250 nan 0.000 0.507 98 I N 1.527 122.021 120.570 -0.128 0.000 2.800 98 I HA -0.217 3.944 4.170 -0.015 0.000 0.266 98 I C 1.367 177.520 176.117 0.060 0.000 1.249 98 I CA 1.002 62.179 61.300 -0.205 0.000 1.458 98 I CB 0.055 37.872 38.000 -0.306 0.000 1.093 98 I HN -0.069 nan 8.210 nan 0.000 0.466 99 V N -1.610 118.382 119.914 0.131 0.000 3.644 99 V HA -0.005 4.106 4.120 -0.015 0.000 0.267 99 V C 2.096 178.209 176.094 0.032 0.000 1.277 99 V CA 0.881 63.263 62.300 0.136 0.000 1.096 99 V CB 0.597 32.531 31.823 0.185 0.000 0.828 99 V HN 0.336 nan 8.190 nan 0.000 0.446 100 S N 0.716 116.440 115.700 0.039 0.000 2.453 100 S HA -0.197 4.264 4.470 -0.015 0.000 0.231 100 S C 1.786 176.406 174.600 0.034 0.000 1.005 100 S CA 1.482 59.696 58.200 0.023 0.000 0.949 100 S CB -0.292 62.937 63.200 0.048 0.000 0.774 100 S HN 0.665 nan 8.310 nan 0.000 0.510 101 D N 0.516 120.953 120.400 0.063 0.000 2.309 101 D HA -0.005 4.625 4.640 -0.015 0.000 0.212 101 D C 1.387 177.706 176.300 0.031 0.000 0.968 101 D CA 1.403 55.445 54.000 0.070 0.000 0.882 101 D CB -0.505 40.355 40.800 0.101 0.000 0.918 101 D HN 0.568 nan 8.370 nan 0.000 0.503 102 G N -0.101 108.706 108.800 0.011 0.000 2.175 102 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.244 102 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.244 102 G C 1.072 175.977 174.900 0.008 0.000 0.982 102 G CA 0.325 45.418 45.100 -0.012 0.000 0.641 102 G HN 0.339 nan 8.290 nan 0.000 0.527 103 N N 1.358 120.077 118.700 0.032 0.000 2.398 103 N HA 0.309 5.039 4.740 -0.015 0.000 0.188 103 N C 1.804 177.371 175.510 0.095 0.000 1.122 103 N CA 1.720 54.800 53.050 0.051 0.000 0.866 103 N CB 0.054 38.561 38.487 0.034 0.000 0.970 103 N HN 1.457 nan 8.380 nan 0.000 0.462 104 G N 1.641 110.500 108.800 0.100 0.000 2.564 104 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.273 104 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.273 104 G C 0.569 175.629 174.900 0.268 0.000 1.242 104 G CA 0.271 45.508 45.100 0.228 0.000 0.951 104 G HN 0.291 nan 8.290 nan 0.000 0.564 105 M N 1.579 121.267 119.600 0.147 0.000 2.639 105 M HA 0.115 4.586 4.480 -0.015 0.000 0.220 105 M C 1.772 178.188 176.300 0.194 0.000 1.155 105 M CA 0.044 55.353 55.300 0.016 0.000 1.003 105 M CB -0.230 31.789 32.600 -0.969 0.000 1.725 105 M HN 0.428 nan 8.290 nan 0.000 0.489 106 N N 0.920 119.716 118.700 0.161 0.000 2.513 106 N HA -0.099 4.632 4.740 -0.015 0.000 0.187 106 N C 1.419 176.964 175.510 0.059 0.000 1.056 106 N CA 1.140 54.258 53.050 0.112 0.000 0.907 106 N CB 0.122 38.646 38.487 0.062 0.000 0.954 106 N HN 0.460 nan 8.380 nan 0.000 0.445 107 A N -0.575 122.263 122.820 0.029 0.000 1.942 107 A HA 0.055 4.366 4.320 -0.015 0.000 0.209 107 A C 0.653 178.131 177.584 -0.176 0.000 1.214 107 A CA -0.211 51.726 52.037 -0.166 0.000 0.686 107 A CB -0.178 18.554 19.000 -0.447 0.000 0.871 107 A HN 0.223 nan 8.150 nan 0.000 0.460 108 W N 1.393 122.695 121.300 0.004 0.000 2.529 108 W HA 0.275 4.925 4.660 -0.017 0.000 0.319 108 W C 0.785 177.354 176.519 0.083 0.000 1.362 108 W CA -0.325 57.039 57.345 0.030 0.000 1.348 108 W CB 0.814 30.267 29.460 -0.012 0.000 1.403 108 W HN 0.083 nan 8.180 nan 0.000 0.519 109 V N 4.038 124.064 119.914 0.187 0.000 2.307 109 V HA -0.308 3.802 4.120 -0.015 0.000 0.245 109 V C 2.249 178.413 176.094 0.117 0.000 1.045 109 V CA 2.503 64.875 62.300 0.120 0.000 1.024 109 V CB -1.083 30.776 31.823 0.061 0.000 0.651 109 V HN 0.712 nan 8.190 nan 0.000 0.449 110 A N -0.845 122.063 122.820 0.147 0.000 1.898 110 A HA -0.257 4.054 4.320 -0.015 0.000 0.216 110 A C 1.961 179.524 177.584 -0.036 0.000 1.181 110 A CA 1.802 53.868 52.037 0.048 0.000 0.620 110 A CB -0.908 18.164 19.000 0.120 0.000 0.819 110 A HN 0.724 nan 8.150 nan 0.000 0.442 111 W N 0.793 122.024 121.300 -0.115 0.000 2.333 111 W HA -0.223 4.427 4.660 -0.016 0.000 0.316 111 W C 2.327 178.718 176.519 -0.212 0.000 1.215 111 W CA 2.196 59.408 57.345 -0.221 0.000 1.278 111 W CB -0.256 29.063 29.460 -0.235 0.000 1.154 111 W HN 0.288 nan 8.180 nan 0.000 0.486 112 R N 0.193 120.674 120.500 -0.032 0.000 2.249 112 R HA -0.176 4.155 4.340 -0.015 0.000 0.230 112 R C 1.391 177.429 176.300 -0.436 0.000 1.121 112 R CA 1.892 57.749 56.100 -0.405 0.000 0.997 112 R CB -0.387 29.945 30.300 0.053 0.000 0.867 112 R HN 0.243 nan 8.270 nan 0.000 0.465 113 N N -0.992 117.511 118.700 -0.328 0.000 2.419 113 N HA 0.070 4.801 4.740 -0.015 0.000 0.216 113 N C 1.168 176.462 175.510 -0.361 0.000 1.118 113 N CA 0.251 53.125 53.050 -0.294 0.000 0.850 113 N CB 0.294 38.676 38.487 -0.175 0.000 1.292 113 N HN 0.131 nan 8.380 nan 0.000 0.467 114 R N -0.292 119.940 120.500 -0.447 0.000 2.156 114 R HA 0.254 4.584 4.340 -0.015 0.000 0.207 114 R C 0.846 176.718 176.300 -0.713 0.000 1.040 114 R CA 0.638 56.349 56.100 -0.648 0.000 1.013 114 R CB 0.260 29.936 30.300 -1.039 0.000 0.931 114 R HN 0.091 nan 8.270 nan 0.000 0.465 115 c N 0.427 118.611 118.600 -0.694 0.000 3.104 115 c HA 0.239 4.800 4.570 -0.015 0.000 0.284 115 c C 0.441 173.968 174.090 -0.939 0.000 1.326 115 c CA -0.684 55.244 56.329 -0.669 0.000 1.725 115 c CB -0.447 41.813 42.510 -0.416 0.000 2.156 115 c HN 0.180 nan 8.230 nan 0.000 0.638 116 K N 0.976 120.765 120.400 -1.019 0.000 2.262 116 K HA 0.452 4.762 4.320 -0.015 0.000 0.282 116 K C 1.007 177.292 176.600 -0.524 0.000 1.066 116 K CA 0.650 56.296 56.287 -1.068 0.000 0.901 116 K CB 0.142 31.988 32.500 -1.090 0.000 1.089 116 K HN 0.370 nan 8.250 nan 0.000 0.476 117 G N 2.615 111.199 108.800 -0.359 0.000 2.143 117 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.248 117 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.248 117 G C 0.167 174.997 174.900 -0.117 0.000 0.991 117 G CA 0.603 45.590 45.100 -0.188 0.000 0.689 117 G HN 0.761 nan 8.290 nan 0.000 0.522 118 T N -2.603 111.886 114.554 -0.109 0.000 2.849 118 T HA 0.542 4.883 4.350 -0.015 0.000 0.276 118 T C -0.020 174.751 174.700 0.118 0.000 0.971 118 T CA 0.143 62.258 62.100 0.025 0.000 0.949 118 T CB 1.968 70.886 68.868 0.082 0.000 1.093 118 T HN 0.065 nan 8.240 nan 0.000 0.545 119 D N 0.950 121.473 120.400 0.205 0.000 2.522 119 D HA 0.204 4.834 4.640 -0.015 0.000 0.218 119 D C 1.448 177.969 176.300 0.368 0.000 1.149 119 D CA -0.678 53.424 54.000 0.170 0.000 0.981 119 D CB -0.048 40.792 40.800 0.067 0.000 1.041 119 D HN 0.460 nan 8.370 nan 0.000 0.518 120 V N 1.855 121.994 119.914 0.375 0.000 2.719 120 V HA -0.143 3.968 4.120 -0.015 0.000 0.252 120 V C 2.139 178.461 176.094 0.380 0.000 1.065 120 V CA 0.862 63.471 62.300 0.516 0.000 1.086 120 V CB -0.743 31.200 31.823 0.199 0.000 0.700 120 V HN 0.511 nan 8.190 nan 0.000 0.467 121 Q N 2.095 122.024 119.800 0.215 0.000 2.436 121 Q HA 0.091 4.422 4.340 -0.015 0.000 0.209 121 Q C 1.845 177.922 176.000 0.127 0.000 0.965 121 Q CA 1.684 57.578 55.803 0.152 0.000 0.910 121 Q CB -0.389 28.407 28.738 0.098 0.000 0.980 121 Q HN 0.661 nan 8.270 nan 0.000 0.491 122 A N -0.680 122.206 122.820 0.110 0.000 2.251 122 A HA 0.162 4.472 4.320 -0.015 0.000 0.209 122 A C 0.908 178.422 177.584 -0.116 0.000 1.187 122 A CA -0.300 51.716 52.037 -0.034 0.000 0.823 122 A CB -0.421 18.507 19.000 -0.120 0.000 0.846 122 A HN 0.431 nan 8.150 nan 0.000 0.486 123 W N -0.405 120.938 121.300 0.073 0.000 2.780 123 W HA 0.156 4.805 4.660 -0.017 0.000 0.272 123 W C 1.982 178.557 176.519 0.092 0.000 1.116 123 W CA 0.593 57.994 57.345 0.093 0.000 1.600 123 W CB -0.135 29.394 29.460 0.114 0.000 1.086 123 W HN 0.309 nan 8.180 nan 0.000 0.584 124 I N -0.766 119.990 120.570 0.309 0.000 2.928 124 I HA 0.111 4.272 4.170 -0.015 0.000 0.266 124 I C 1.465 177.665 176.117 0.139 0.000 1.234 124 I CA 0.441 61.865 61.300 0.208 0.000 1.483 124 I CB -0.503 37.602 38.000 0.175 0.000 1.097 124 I HN -0.221 nan 8.210 nan 0.000 0.455 125 R N 1.610 122.179 120.500 0.116 0.000 2.679 125 R HA 0.321 4.652 4.340 -0.015 0.000 0.269 125 R C 1.197 177.527 176.300 0.051 0.000 1.076 125 R CA 1.084 57.226 56.100 0.070 0.000 1.160 125 R CB 0.545 30.874 30.300 0.048 0.000 1.054 125 R HN 0.482 nan 8.270 nan 0.000 0.507 126 G N 1.169 109.990 108.800 0.036 0.000 2.253 126 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.251 126 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.251 126 G C -0.039 174.879 174.900 0.029 0.000 0.998 126 G CA 0.166 45.280 45.100 0.024 0.000 0.621 126 G HN 0.660 nan 8.290 nan 0.000 0.524 127 c N 0.617 119.242 118.600 0.043 0.000 2.335 127 c HA 0.750 5.311 4.570 -0.015 0.000 0.363 127 c C 1.148 175.258 174.090 0.033 0.000 1.198 127 c CA -0.803 55.548 56.329 0.037 0.000 2.279 127 c CB 1.246 43.785 42.510 0.048 0.000 2.334 127 c HN 0.666 nan 8.230 nan 0.000 0.559 128 R N 1.144 121.660 120.500 0.027 0.000 2.442 128 R HA 0.577 4.908 4.340 -0.015 0.000 0.291 128 R C -1.083 175.234 176.300 0.029 0.000 1.069 128 R CA 0.337 56.451 56.100 0.024 0.000 1.022 128 R CB 0.081 30.392 30.300 0.017 0.000 0.976 128 R HN 0.683 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.241 121.223 0.030 0.000 2.949 129 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 129 L CA 0.000 54.859 54.840 0.032 0.000 0.813 129 L CB 0.000 42.086 42.059 0.045 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502