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 1bgi_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 0.000 176.626 176.600 0.044 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 2 V N 2.177 122.101 119.914 0.016 0.000 2.357 2 V HA 0.437 4.562 4.120 0.009 0.000 0.284 2 V C -0.710 175.425 176.094 0.067 0.000 1.018 2 V CA -0.553 61.820 62.300 0.121 0.000 0.841 2 V CB 0.393 32.286 31.823 0.118 0.000 0.991 2 V HN 0.562 nan 8.190 nan 0.000 0.437 3 F N 2.436 122.407 119.950 0.036 0.000 2.380 3 F HA 0.613 5.145 4.527 0.008 0.000 0.325 3 F C 1.250 176.944 175.800 -0.176 0.000 1.136 3 F CA 0.472 58.420 58.000 -0.086 0.000 1.171 3 F CB 0.902 39.803 39.000 -0.166 0.000 1.230 3 F HN 0.548 nan 8.300 nan 0.000 0.554 4 G N 1.111 109.907 108.800 -0.005 0.000 2.477 4 G HA2 0.273 4.238 3.960 0.009 0.000 0.304 4 G HA3 0.273 4.238 3.960 0.009 0.000 0.304 4 G C 0.642 175.350 174.900 -0.321 0.000 1.175 4 G CA -0.615 44.427 45.100 -0.097 0.000 0.907 4 G HN 0.740 nan 8.290 nan 0.000 0.509 5 R N -0.176 120.124 120.500 -0.333 0.000 2.097 5 R HA -0.142 4.203 4.340 0.009 0.000 0.236 5 R C 2.341 178.541 176.300 -0.167 0.000 1.135 5 R CA 2.296 58.188 56.100 -0.347 0.000 0.934 5 R CB -0.672 29.647 30.300 0.031 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.511 119.075 118.600 -0.060 0.000 2.435 6 c HA -0.010 4.566 4.570 0.009 0.000 0.279 6 c C 2.517 176.597 174.090 -0.016 0.000 1.321 6 c CA 0.574 56.892 56.329 -0.019 0.000 1.752 6 c CB -0.772 41.739 42.510 0.000 0.000 1.959 6 c HN 0.650 nan 8.230 nan 0.000 0.500 7 E N 0.647 120.843 120.200 -0.007 0.000 2.077 7 E HA -0.241 4.114 4.350 0.009 0.000 0.193 7 E C 2.041 178.709 176.600 0.113 0.000 0.989 7 E CA 1.140 57.584 56.400 0.073 0.000 0.800 7 E CB -0.150 29.612 29.700 0.104 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.750 121.960 121.223 -0.022 0.000 2.072 8 L HA -0.020 4.326 4.340 0.009 0.000 0.205 8 L C 2.287 179.049 176.870 -0.180 0.000 1.079 8 L CA 2.011 56.686 54.840 -0.275 0.000 0.752 8 L CB -0.721 41.028 42.059 -0.517 0.000 0.906 8 L HN 0.164 nan 8.230 nan 0.000 0.436 9 A N -0.311 122.447 122.820 -0.104 0.000 1.892 9 A HA -0.217 4.108 4.320 0.009 0.000 0.218 9 A C 2.455 180.025 177.584 -0.022 0.000 1.188 9 A CA 2.192 54.209 52.037 -0.033 0.000 0.631 9 A CB -1.258 17.752 19.000 0.016 0.000 0.822 9 A HN 0.574 nan 8.150 nan 0.000 0.447 10 A N -0.399 122.415 122.820 -0.009 0.000 1.902 10 A HA 0.185 4.511 4.320 0.009 0.000 0.217 10 A C 2.518 180.106 177.584 0.006 0.000 1.181 10 A CA 2.115 54.154 52.037 0.003 0.000 0.623 10 A CB -1.021 17.989 19.000 0.016 0.000 0.818 10 A HN 1.107 nan 8.150 nan 0.000 0.443 11 A N -0.623 122.210 122.820 0.021 0.000 1.933 11 A HA -0.091 4.234 4.320 0.009 0.000 0.218 11 A C 2.249 179.885 177.584 0.088 0.000 1.175 11 A CA 1.774 53.856 52.037 0.075 0.000 0.628 11 A CB -0.514 18.534 19.000 0.080 0.000 0.814 11 A HN 0.530 nan 8.150 nan 0.000 0.444 12 M N -0.970 118.599 119.600 -0.052 0.000 2.175 12 M HA -0.101 4.385 4.480 0.009 0.000 0.264 12 M C 2.244 178.490 176.300 -0.089 0.000 1.063 12 M CA 1.792 57.026 55.300 -0.110 0.000 1.119 12 M CB -0.221 32.270 32.600 -0.183 0.000 1.377 12 M HN 0.471 nan 8.290 nan 0.000 0.415 13 K N 0.700 121.067 120.400 -0.054 0.000 2.057 13 K HA -0.123 4.202 4.320 0.009 0.000 0.206 13 K C 1.967 178.528 176.600 -0.066 0.000 1.050 13 K CA 1.278 57.537 56.287 -0.048 0.000 0.935 13 K CB 0.057 32.546 32.500 -0.019 0.000 0.715 13 K HN 0.222 nan 8.250 nan 0.000 0.439 14 R N -0.589 119.864 120.500 -0.078 0.000 2.152 14 R HA -0.121 4.224 4.340 0.009 0.000 0.232 14 R C 1.380 177.518 176.300 -0.271 0.000 1.117 14 R CA 1.473 57.476 56.100 -0.162 0.000 0.981 14 R CB -0.275 29.912 30.300 -0.189 0.000 0.870 14 R HN 0.389 nan 8.270 nan 0.000 0.451 15 H N -1.068 117.923 119.070 -0.133 0.000 2.536 15 H HA 0.174 4.735 4.556 0.008 0.000 0.276 15 H C 0.924 176.123 175.328 -0.214 0.000 1.019 15 H CA 0.546 56.491 56.048 -0.172 0.000 1.159 15 H CB 0.592 30.229 29.762 -0.208 0.000 1.373 15 H HN 0.421 nan 8.280 nan 0.000 0.584 16 G N 0.548 109.282 108.800 -0.109 0.000 2.147 16 G HA2 -0.293 3.672 3.960 0.009 0.000 0.244 16 G HA3 -0.293 3.672 3.960 0.009 0.000 0.244 16 G C 0.899 175.703 174.900 -0.160 0.000 1.005 16 G CA 0.449 45.486 45.100 -0.104 0.000 0.713 16 G HN 0.463 nan 8.290 nan 0.000 0.515 17 L N -0.273 120.790 121.223 -0.265 0.000 2.341 17 L HA 0.150 4.495 4.340 0.009 0.000 0.214 17 L C 1.330 178.119 176.870 -0.135 0.000 1.115 17 L CA 0.253 54.817 54.840 -0.460 0.000 0.820 17 L CB -0.017 41.472 42.059 -0.949 0.000 0.944 17 L HN 0.234 nan 8.230 nan 0.000 0.452 18 D N 1.328 121.724 120.400 -0.007 0.000 2.389 18 D HA -0.054 4.591 4.640 0.009 0.000 0.263 18 D C 0.403 176.805 176.300 0.170 0.000 1.255 18 D CA 0.572 54.642 54.000 0.118 0.000 0.914 18 D CB -0.050 40.795 40.800 0.076 0.000 1.116 18 D HN 0.186 nan 8.370 nan 0.000 0.502 19 N N 1.507 120.361 118.700 0.256 0.000 2.850 19 N HA -0.312 4.433 4.740 0.009 0.000 0.249 19 N C -0.723 174.918 175.510 0.219 0.000 1.060 19 N CA 0.261 53.436 53.050 0.208 0.000 0.825 19 N CB -1.638 36.915 38.487 0.109 0.000 1.132 19 N HN 0.464 nan 8.380 nan 0.000 0.564 20 Y N 2.182 122.608 120.300 0.210 0.000 2.632 20 Y HA 0.060 4.616 4.550 0.009 0.000 0.329 20 Y C 1.046 177.120 175.900 0.290 0.000 1.174 20 Y CA 0.254 58.458 58.100 0.173 0.000 1.469 20 Y CB 0.388 38.881 38.460 0.055 0.000 1.242 20 Y HN 0.036 nan 8.280 nan 0.000 0.540 21 R N 3.816 124.073 120.500 -0.404 0.000 3.741 21 R HA -0.208 4.137 4.340 0.009 0.000 0.292 21 R C 0.951 177.178 176.300 -0.122 0.000 1.176 21 R CA 1.021 56.998 56.100 -0.205 0.000 0.794 21 R CB -2.208 28.068 30.300 -0.039 0.000 1.213 21 R HN 1.481 nan 8.270 nan 0.000 0.494 22 G N -1.712 107.011 108.800 -0.129 0.000 2.141 22 G HA2 -0.352 3.614 3.960 0.009 0.000 0.242 22 G HA3 -0.352 3.614 3.960 0.009 0.000 0.242 22 G C -0.389 174.289 174.900 -0.371 0.000 0.982 22 G CA 0.333 45.280 45.100 -0.256 0.000 0.662 22 G HN 0.335 nan 8.290 nan 0.000 0.527 23 Y N 1.983 122.353 120.300 0.115 0.000 2.356 23 Y HA 0.570 5.126 4.550 0.009 0.000 0.334 23 Y C 0.999 177.039 175.900 0.232 0.000 0.958 23 Y CA -0.520 57.636 58.100 0.093 0.000 1.196 23 Y CB 1.377 39.773 38.460 -0.108 0.000 1.137 23 Y HN 0.384 nan 8.280 nan 0.000 0.485 24 S N 2.206 118.067 115.700 0.267 0.000 2.576 24 S HA 0.001 4.476 4.470 0.009 0.000 0.272 24 S C 1.208 176.011 174.600 0.339 0.000 1.352 24 S CA -0.701 57.652 58.200 0.254 0.000 1.021 24 S CB 0.798 64.101 63.200 0.172 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 3.092 124.503 121.223 0.314 0.000 2.051 25 L HA -0.006 4.340 4.340 0.009 0.000 0.214 25 L C 2.473 179.515 176.870 0.287 0.000 1.076 25 L CA 2.540 57.579 54.840 0.333 0.000 0.758 25 L CB -1.559 40.611 42.059 0.184 0.000 0.890 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -0.942 107.997 108.800 0.232 0.000 2.475 26 G HA2 -0.341 3.625 3.960 0.009 0.000 0.220 26 G HA3 -0.341 3.625 3.960 0.009 0.000 0.220 26 G C 1.506 176.490 174.900 0.141 0.000 1.125 26 G CA 0.943 46.187 45.100 0.240 0.000 0.755 26 G HN 0.506 nan 8.290 nan 0.000 0.565 27 N N 0.249 119.005 118.700 0.094 0.000 2.084 27 N HA -0.117 4.628 4.740 0.009 0.000 0.190 27 N C 2.017 177.359 175.510 -0.282 0.000 1.030 27 N CA 1.356 54.388 53.050 -0.029 0.000 0.849 27 N CB -0.319 38.061 38.487 -0.179 0.000 1.012 27 N HN 0.602 nan 8.380 nan 0.000 0.423 28 W N 1.230 122.436 121.300 -0.158 0.000 2.388 28 W HA -0.044 4.621 4.660 0.008 0.000 0.294 28 W C 2.357 178.722 176.519 -0.257 0.000 1.212 28 W CA 0.096 57.265 57.345 -0.294 0.000 1.271 28 W CB -0.786 28.521 29.460 -0.256 0.000 1.126 28 W HN -0.184 nan 8.180 nan 0.000 0.535 29 V N -0.453 119.484 119.914 0.038 0.000 2.358 29 V HA -0.316 3.809 4.120 0.009 0.000 0.246 29 V C 2.182 178.092 176.094 -0.306 0.000 1.047 29 V CA 1.706 64.002 62.300 -0.005 0.000 1.035 29 V CB -1.214 30.680 31.823 0.120 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.438 118.660 118.600 -0.631 0.000 2.429 30 c HA -0.093 4.482 4.570 0.009 0.000 0.277 30 c C 3.094 176.787 174.090 -0.660 0.000 1.262 30 c CA 0.877 56.468 56.329 -1.229 0.000 1.733 30 c CB -1.184 40.745 42.510 -0.968 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.433 123.071 122.820 -0.303 0.000 1.877 31 A HA 0.072 4.398 4.320 0.009 0.000 0.216 31 A C 2.493 179.926 177.584 -0.253 0.000 1.186 31 A CA 2.320 54.242 52.037 -0.191 0.000 0.620 31 A CB -1.268 17.498 19.000 -0.391 0.000 0.822 31 A HN 0.852 nan 8.150 nan 0.000 0.443 32 A N -0.161 122.502 122.820 -0.261 0.000 1.933 32 A HA -0.169 4.156 4.320 0.009 0.000 0.218 32 A C 2.056 179.419 177.584 -0.369 0.000 1.175 32 A CA 2.450 54.384 52.037 -0.172 0.000 0.628 32 A CB -0.418 18.588 19.000 0.010 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.501 119.453 120.400 -0.744 0.000 2.002 33 K HA -0.106 4.219 4.320 0.009 0.000 0.209 33 K C 1.270 177.418 176.600 -0.754 0.000 1.048 33 K CA 1.928 57.432 56.287 -1.305 0.000 0.930 33 K CB -0.635 30.924 32.500 -1.568 0.000 0.714 33 K HN 0.349 nan 8.250 nan 0.000 0.438 34 F N 1.204 120.940 119.950 -0.356 0.000 2.615 34 F HA 0.135 4.666 4.527 0.008 0.000 0.297 34 F C 2.034 177.764 175.800 -0.116 0.000 1.124 34 F CA 0.514 58.397 58.000 -0.194 0.000 1.451 34 F CB -0.123 38.788 39.000 -0.148 0.000 1.103 34 F HN 0.103 nan 8.300 nan 0.000 0.569 35 E N -0.244 119.972 120.200 0.026 0.000 2.086 35 E HA -0.040 4.316 4.350 0.009 0.000 0.190 35 E C 1.873 178.493 176.600 0.033 0.000 0.975 35 E CA 1.565 58.003 56.400 0.063 0.000 0.813 35 E CB -0.205 29.538 29.700 0.072 0.000 0.768 35 E HN 0.396 nan 8.360 nan 0.000 0.457 36 S N -0.803 114.882 115.700 -0.026 0.000 2.817 36 S HA 0.104 4.579 4.470 0.009 0.000 0.262 36 S C 0.384 174.959 174.600 -0.040 0.000 1.051 36 S CA 0.183 58.381 58.200 -0.002 0.000 1.185 36 S CB 0.162 63.386 63.200 0.040 0.000 1.152 36 S HN 0.096 nan 8.310 nan 0.000 0.653 37 N N 1.174 119.768 118.700 -0.178 0.000 2.735 37 N HA -0.226 4.519 4.740 0.009 0.000 0.248 37 N C -0.406 175.020 175.510 -0.140 0.000 1.083 37 N CA 0.901 53.787 53.050 -0.273 0.000 0.703 37 N CB -2.360 36.075 38.487 -0.088 0.000 1.005 37 N HN 0.572 nan 8.380 nan 0.000 0.550 38 F N -3.793 116.162 119.950 0.009 0.000 2.953 38 F HA -0.266 4.264 4.527 0.005 0.000 0.292 38 F C 0.789 176.667 175.800 0.130 0.000 0.747 38 F CA 0.712 58.746 58.000 0.056 0.000 1.222 38 F CB -2.027 37.031 39.000 0.095 0.000 1.457 38 F HN 0.432 nan 8.300 nan 0.000 0.383 39 N N 0.908 119.748 118.700 0.234 0.000 2.422 39 N HA 0.256 5.002 4.740 0.009 0.000 0.266 39 N C 1.226 176.840 175.510 0.174 0.000 1.007 39 N CA 0.722 53.887 53.050 0.191 0.000 0.941 39 N CB 1.379 39.940 38.487 0.122 0.000 1.115 39 N HN 0.221 nan 8.380 nan 0.000 0.492 40 T N 0.532 115.206 114.554 0.200 0.000 3.051 40 T HA -0.060 4.296 4.350 0.009 0.000 0.269 40 T C 0.941 175.720 174.700 0.132 0.000 1.127 40 T CA 1.104 63.308 62.100 0.173 0.000 1.107 40 T CB 0.024 69.012 68.868 0.200 0.000 0.898 40 T HN 0.562 nan 8.240 nan 0.000 0.517 41 Q N 0.521 120.390 119.800 0.115 0.000 2.247 41 Q HA 0.489 4.835 4.340 0.009 0.000 0.204 41 Q C 0.552 176.606 176.000 0.090 0.000 0.872 41 Q CA -0.382 55.482 55.803 0.101 0.000 0.951 41 Q CB 0.555 29.341 28.738 0.081 0.000 1.099 41 Q HN 0.659 nan 8.270 nan 0.000 0.501 42 A N 1.791 124.661 122.820 0.084 0.000 2.488 42 A HA 0.303 4.629 4.320 0.009 0.000 0.249 42 A C 0.404 178.006 177.584 0.030 0.000 1.083 42 A CA 0.267 52.337 52.037 0.055 0.000 0.768 42 A CB 0.110 19.143 19.000 0.054 0.000 1.017 42 A HN 0.212 nan 8.150 nan 0.000 0.496 43 T N 0.064 114.605 114.554 -0.022 0.000 2.900 43 T HA 0.646 5.001 4.350 0.009 0.000 0.295 43 T C -0.859 173.768 174.700 -0.122 0.000 1.044 43 T CA -0.895 61.124 62.100 -0.135 0.000 0.995 43 T CB 1.579 70.339 68.868 -0.179 0.000 1.072 43 T HN 0.644 nan 8.240 nan 0.000 0.473 44 N N 0.491 119.089 118.700 -0.170 0.000 2.310 44 N HA 0.546 5.292 4.740 0.009 0.000 0.292 44 N C -1.389 174.044 175.510 -0.129 0.000 1.049 44 N CA -0.706 52.282 53.050 -0.103 0.000 0.849 44 N CB 1.548 40.005 38.487 -0.051 0.000 1.532 44 N HN 0.540 nan 8.380 nan 0.000 0.479 45 R N 1.776 122.222 120.500 -0.090 0.000 2.404 45 R HA 0.514 4.860 4.340 0.009 0.000 0.291 45 R C -0.193 176.076 176.300 -0.051 0.000 1.025 45 R CA -0.591 55.461 56.100 -0.079 0.000 0.991 45 R CB 0.324 30.590 30.300 -0.057 0.000 1.053 45 R HN 0.520 nan 8.270 nan 0.000 0.479 46 N N -0.273 118.399 118.700 -0.048 0.000 2.432 46 N HA 0.149 4.894 4.740 0.009 0.000 0.292 46 N C 0.554 176.044 175.510 -0.032 0.000 1.193 46 N CA -0.313 52.717 53.050 -0.033 0.000 0.878 46 N CB 1.775 40.243 38.487 -0.032 0.000 1.252 46 N HN 0.680 nan 8.380 nan 0.000 0.520 47 T N -2.557 111.983 114.554 -0.024 0.000 2.881 47 T HA -0.183 4.173 4.350 0.009 0.000 0.270 47 T C 0.855 175.536 174.700 -0.031 0.000 1.068 47 T CA 1.232 63.318 62.100 -0.023 0.000 1.131 47 T CB -0.293 68.566 68.868 -0.015 0.000 0.871 47 T HN 0.602 nan 8.240 nan 0.000 0.479 48 D N 1.093 121.468 120.400 -0.041 0.000 2.352 48 D HA 0.222 4.867 4.640 0.009 0.000 0.232 48 D C 1.624 177.881 176.300 -0.071 0.000 1.055 48 D CA 0.537 54.501 54.000 -0.060 0.000 0.891 48 D CB -0.853 39.899 40.800 -0.080 0.000 0.897 48 D HN 0.641 nan 8.370 nan 0.000 0.529 49 G N 0.003 108.770 108.800 -0.056 0.000 2.199 49 G HA2 -0.295 3.670 3.960 0.009 0.000 0.254 49 G HA3 -0.295 3.670 3.960 0.009 0.000 0.254 49 G C 0.436 175.303 174.900 -0.055 0.000 0.982 49 G CA 0.475 45.544 45.100 -0.052 0.000 0.632 49 G HN 0.854 nan 8.290 nan 0.000 0.529 50 S N -0.491 115.166 115.700 -0.072 0.000 2.652 50 S HA 0.790 5.265 4.470 0.009 0.000 0.270 50 S C -0.052 174.518 174.600 -0.051 0.000 1.243 50 S CA 0.662 58.825 58.200 -0.063 0.000 0.999 50 S CB 2.226 65.362 63.200 -0.108 0.000 0.973 50 S HN 0.697 nan 8.310 nan 0.000 0.544 51 T N 1.474 116.005 114.554 -0.039 0.000 2.900 51 T HA 0.464 4.819 4.350 0.009 0.000 0.295 51 T C -1.672 172.902 174.700 -0.210 0.000 1.044 51 T CA -0.742 61.244 62.100 -0.191 0.000 0.995 51 T CB 1.439 70.088 68.868 -0.366 0.000 1.072 51 T HN 0.652 nan 8.240 nan 0.000 0.473 52 D N 1.629 121.877 120.400 -0.253 0.000 2.193 52 D HA 0.400 5.045 4.640 0.009 0.000 0.244 52 D C -0.914 175.247 176.300 -0.231 0.000 1.064 52 D CA -0.029 53.922 54.000 -0.082 0.000 0.845 52 D CB 1.234 42.039 40.800 0.009 0.000 1.148 52 D HN 0.421 nan 8.370 nan 0.000 0.464 53 Y N 0.253 120.609 120.300 0.094 0.000 2.446 53 Y HA 0.504 5.059 4.550 0.009 0.000 0.345 53 Y C 1.155 177.108 175.900 0.088 0.000 0.984 53 Y CA -0.364 57.785 58.100 0.082 0.000 1.058 53 Y CB 2.176 40.679 38.460 0.073 0.000 1.220 53 Y HN 0.644 nan 8.280 nan 0.000 0.455 54 G N 1.814 110.755 108.800 0.235 0.000 2.741 54 G HA2 -0.292 3.673 3.960 0.009 0.000 0.222 54 G HA3 -0.292 3.673 3.960 0.009 0.000 0.222 54 G C 0.566 175.541 174.900 0.125 0.000 1.364 54 G CA -0.081 45.118 45.100 0.165 0.000 0.866 54 G HN 0.875 nan 8.290 nan 0.000 0.555 55 I N -0.357 120.271 120.570 0.097 0.000 2.361 55 I HA -0.005 4.171 4.170 0.009 0.000 0.251 55 I C 2.069 178.209 176.117 0.039 0.000 1.133 55 I CA 1.505 62.845 61.300 0.066 0.000 1.413 55 I CB -0.122 37.894 38.000 0.027 0.000 1.073 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.431 121.694 121.223 0.065 0.000 2.728 56 L HA 0.166 4.511 4.340 0.009 0.000 0.238 56 L C 0.089 177.145 176.870 0.309 0.000 1.143 56 L CA -0.118 54.780 54.840 0.096 0.000 0.937 56 L CB 0.166 42.259 42.059 0.056 0.000 1.225 56 L HN 0.207 nan 8.230 nan 0.000 0.507 57 Q N 1.206 121.145 119.800 0.232 0.000 2.447 57 Q HA -0.188 4.157 4.340 0.009 0.000 0.348 57 Q C -0.229 175.936 176.000 0.274 0.000 1.421 57 Q CA 0.986 56.929 55.803 0.234 0.000 0.978 57 Q CB -1.635 27.229 28.738 0.209 0.000 1.191 57 Q HN 0.494 nan 8.270 nan 0.000 0.371 58 I N 1.085 121.825 120.570 0.284 0.000 2.471 58 I HA 0.078 4.253 4.170 0.009 0.000 0.286 58 I C 1.307 177.628 176.117 0.340 0.000 1.079 58 I CA -0.067 61.399 61.300 0.276 0.000 1.398 58 I CB 0.586 38.730 38.000 0.240 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.530 59 N N 3.949 122.877 118.700 0.380 0.000 2.520 59 N HA 0.004 4.749 4.740 0.009 0.000 0.273 59 N C 0.953 176.630 175.510 0.279 0.000 1.155 59 N CA -0.075 53.166 53.050 0.318 0.000 0.967 59 N CB 1.230 39.887 38.487 0.283 0.000 1.092 59 N HN 0.706 nan 8.380 nan 0.000 0.457 60 S N 3.181 118.994 115.700 0.189 0.000 2.562 60 S HA -0.027 4.448 4.470 0.009 0.000 0.221 60 S C 1.658 176.207 174.600 -0.085 0.000 0.975 60 S CA 0.128 58.395 58.200 0.112 0.000 0.918 60 S CB 0.103 63.427 63.200 0.205 0.000 0.772 60 S HN 0.687 nan 8.310 nan 0.000 0.531 61 R N -0.176 120.169 120.500 -0.258 0.000 2.093 61 R HA 0.089 4.434 4.340 0.009 0.000 0.224 61 R C 1.283 177.157 176.300 -0.711 0.000 1.101 61 R CA 1.282 57.036 56.100 -0.577 0.000 0.979 61 R CB -0.069 29.693 30.300 -0.896 0.000 0.877 61 R HN 0.612 nan 8.270 nan 0.000 0.441 62 W N -1.967 119.111 121.300 -0.371 0.000 2.777 62 W HA 0.200 4.865 4.660 0.008 0.000 0.260 62 W C 1.367 177.367 176.519 -0.865 0.000 1.194 62 W CA -0.796 56.079 57.345 -0.783 0.000 1.447 62 W CB -0.156 28.473 29.460 -1.384 0.000 1.009 62 W HN 0.015 nan 8.180 nan 0.000 0.613 63 W N 0.268 121.694 121.300 0.209 0.000 2.726 63 W HA 0.156 4.822 4.660 0.009 0.000 0.285 63 W C 1.030 177.590 176.519 0.068 0.000 1.110 63 W CA 0.332 57.752 57.345 0.126 0.000 1.579 63 W CB -0.830 28.696 29.460 0.110 0.000 1.118 63 W HN -0.339 nan 8.180 nan 0.000 0.556 64 c N 0.511 119.252 118.600 0.235 0.000 2.562 64 c HA 0.663 5.238 4.570 0.009 0.000 0.332 64 c C -0.272 173.831 174.090 0.023 0.000 1.201 64 c CA -1.290 55.099 56.329 0.102 0.000 1.803 64 c CB 0.762 43.304 42.510 0.054 0.000 2.328 64 c HN 0.275 nan 8.230 nan 0.000 0.500 65 N N 1.146 119.836 118.700 -0.018 0.000 2.422 65 N HA 0.370 5.115 4.740 0.009 0.000 0.266 65 N C 0.173 175.641 175.510 -0.071 0.000 1.007 65 N CA -0.116 52.912 53.050 -0.036 0.000 0.941 65 N CB 0.952 39.423 38.487 -0.027 0.000 1.115 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.251 122.620 120.400 -0.052 0.000 2.433 66 D HA 0.182 4.827 4.640 0.009 0.000 0.211 66 D C 1.098 177.389 176.300 -0.014 0.000 1.114 66 D CA 0.227 54.192 54.000 -0.058 0.000 0.837 66 D CB -0.404 40.396 40.800 0.000 0.000 0.984 66 D HN 0.691 nan 8.370 nan 0.000 0.505 67 G N 2.050 110.840 108.800 -0.017 0.000 2.189 67 G HA2 -0.404 3.561 3.960 0.009 0.000 0.267 67 G HA3 -0.404 3.561 3.960 0.009 0.000 0.267 67 G C 1.016 175.913 174.900 -0.006 0.000 0.975 67 G CA 0.691 45.783 45.100 -0.013 0.000 0.644 67 G HN 0.647 nan 8.290 nan 0.000 0.537 68 R N -1.085 119.417 120.500 0.004 0.000 2.549 68 R HA 0.352 4.697 4.340 0.009 0.000 0.344 68 R C -0.181 176.113 176.300 -0.011 0.000 0.979 68 R CA 0.370 56.471 56.100 0.002 0.000 1.140 68 R CB 0.152 30.463 30.300 0.019 0.000 1.377 68 R HN 0.196 nan 8.270 nan 0.000 0.541 69 T N 4.446 118.986 114.554 -0.023 0.000 2.753 69 T HA 0.344 4.700 4.350 0.009 0.000 0.297 69 T C -2.464 172.184 174.700 -0.087 0.000 0.981 69 T CA -1.451 60.615 62.100 -0.057 0.000 0.956 69 T CB 1.714 70.543 68.868 -0.065 0.000 0.936 69 T HN 0.096 nan 8.240 nan 0.000 0.463 70 P HA 0.256 nan 4.420 nan 0.000 0.271 70 P C 0.841 178.054 177.300 -0.146 0.000 1.220 70 P CA 0.182 63.224 63.100 -0.097 0.000 0.768 70 P CB 0.631 32.284 31.700 -0.078 0.000 0.848 71 G N 1.675 110.397 108.800 -0.130 0.000 2.147 71 G HA2 -0.248 3.718 3.960 0.009 0.000 0.244 71 G HA3 -0.248 3.718 3.960 0.009 0.000 0.244 71 G C 0.329 175.092 174.900 -0.228 0.000 1.005 71 G CA 0.202 45.203 45.100 -0.164 0.000 0.713 71 G HN 0.795 nan 8.290 nan 0.000 0.515 72 S N -0.643 114.948 115.700 -0.181 0.000 2.516 72 S HA 0.416 4.891 4.470 0.009 0.000 0.282 72 S C 1.645 176.178 174.600 -0.113 0.000 1.286 72 S CA 0.156 58.250 58.200 -0.176 0.000 1.066 72 S CB 0.471 63.604 63.200 -0.113 0.000 0.884 72 S HN 0.469 nan 8.310 nan 0.000 0.491 73 R N 3.016 123.453 120.500 -0.104 0.000 2.290 73 R HA 0.131 4.476 4.340 0.009 0.000 0.197 73 R C 0.372 176.657 176.300 -0.026 0.000 0.913 73 R CA 0.063 56.145 56.100 -0.030 0.000 1.040 73 R CB -0.165 30.165 30.300 0.051 0.000 0.992 73 R HN 0.793 nan 8.270 nan 0.000 0.500 74 N N 1.560 120.242 118.700 -0.031 0.000 2.699 74 N HA -0.193 4.553 4.740 0.009 0.000 0.256 74 N C 0.296 175.838 175.510 0.054 0.000 0.993 74 N CA 0.245 53.306 53.050 0.017 0.000 0.759 74 N CB -0.992 37.501 38.487 0.010 0.000 0.906 74 N HN 0.296 nan 8.380 nan 0.000 0.541 75 L N -1.485 119.775 121.223 0.060 0.000 2.275 75 L HA -0.141 4.204 4.340 0.009 0.000 0.215 75 L C 2.031 179.042 176.870 0.235 0.000 1.119 75 L CA 1.047 55.965 54.840 0.129 0.000 0.790 75 L CB -0.207 41.891 42.059 0.065 0.000 0.919 75 L HN 0.476 nan 8.230 nan 0.000 0.443 76 c N -0.736 118.032 118.600 0.279 0.000 2.594 76 c HA 0.100 4.676 4.570 0.009 0.000 0.265 76 c C 1.217 175.379 174.090 0.119 0.000 1.351 76 c CA -0.534 55.922 56.329 0.212 0.000 1.744 76 c CB -1.292 41.351 42.510 0.221 0.000 1.890 76 c HN 0.589 nan 8.230 nan 0.000 0.551 77 N N 1.577 120.336 118.700 0.098 0.000 2.671 77 N HA -0.176 4.569 4.740 0.009 0.000 0.261 77 N C -0.904 174.629 175.510 0.039 0.000 1.053 77 N CA 1.197 54.281 53.050 0.056 0.000 0.732 77 N CB -0.965 37.550 38.487 0.047 0.000 0.887 77 N HN 0.696 nan 8.380 nan 0.000 0.546 78 I N -3.381 117.210 120.570 0.035 0.000 2.841 78 I HA 0.534 4.709 4.170 0.009 0.000 0.298 78 I C -2.958 173.151 176.117 -0.012 0.000 1.304 78 I CA -2.214 59.093 61.300 0.011 0.000 1.019 78 I CB 2.325 40.333 38.000 0.013 0.000 1.282 78 I HN -0.244 nan 8.210 nan 0.000 0.432 79 P HA 0.226 nan 4.420 nan 0.000 0.275 79 P C 0.290 177.511 177.300 -0.131 0.000 1.227 79 P CA -0.379 62.676 63.100 -0.074 0.000 0.781 79 P CB 0.852 32.514 31.700 -0.063 0.000 0.906 80 c N 0.900 119.353 118.600 -0.244 0.000 2.419 80 c HA -0.135 4.440 4.570 0.009 0.000 0.281 80 c C 2.717 176.554 174.090 -0.422 0.000 1.336 80 c CA 1.702 57.747 56.329 -0.474 0.000 1.770 80 c CB -1.798 40.058 42.510 -1.091 0.000 1.929 80 c HN 0.701 nan 8.230 nan 0.000 0.509 81 S N 2.006 117.543 115.700 -0.272 0.000 2.400 81 S HA -0.154 4.321 4.470 0.009 0.000 0.232 81 S C 1.904 176.460 174.600 -0.072 0.000 1.025 81 S CA 1.472 59.589 58.200 -0.138 0.000 0.993 81 S CB -0.488 62.666 63.200 -0.076 0.000 0.808 81 S HN 0.647 nan 8.310 nan 0.000 0.478 82 A N 1.472 124.250 122.820 -0.069 0.000 2.067 82 A HA 0.288 4.613 4.320 0.009 0.000 0.219 82 A C 2.079 179.654 177.584 -0.016 0.000 1.158 82 A CA 0.921 52.939 52.037 -0.032 0.000 0.661 82 A CB -0.657 18.326 19.000 -0.028 0.000 0.801 82 A HN 0.606 nan 8.150 nan 0.000 0.452 83 L N -0.813 120.397 121.223 -0.023 0.000 2.591 83 L HA 0.154 4.499 4.340 0.009 0.000 0.228 83 L C 1.082 177.992 176.870 0.068 0.000 1.133 83 L CA 0.088 54.942 54.840 0.024 0.000 0.880 83 L CB -0.127 41.961 42.059 0.049 0.000 1.033 83 L HN 0.317 nan 8.230 nan 0.000 0.450 84 L N -1.341 119.918 121.223 0.060 0.000 2.728 84 L HA 0.173 4.518 4.340 0.009 0.000 0.238 84 L C 1.183 178.097 176.870 0.072 0.000 1.143 84 L CA -0.110 54.786 54.840 0.093 0.000 0.937 84 L CB 0.415 42.540 42.059 0.110 0.000 1.225 84 L HN 0.087 nan 8.230 nan 0.000 0.507 85 S N -0.834 114.899 115.700 0.054 0.000 2.593 85 S HA 0.083 4.558 4.470 0.009 0.000 0.269 85 S C 1.431 176.076 174.600 0.075 0.000 1.334 85 S CA -0.277 57.952 58.200 0.049 0.000 1.015 85 S CB 1.415 64.634 63.200 0.031 0.000 0.912 85 S HN 0.197 nan 8.310 nan 0.000 0.541 86 S N 1.524 117.263 115.700 0.066 0.000 2.453 86 S HA -0.014 4.461 4.470 0.009 0.000 0.231 86 S C 0.563 175.249 174.600 0.144 0.000 1.005 86 S CA 0.417 58.667 58.200 0.083 0.000 0.949 86 S CB -0.207 62.998 63.200 0.009 0.000 0.774 86 S HN 0.807 nan 8.310 nan 0.000 0.510 87 D N 1.596 122.054 120.400 0.097 0.000 2.295 87 D HA 0.111 4.756 4.640 0.009 0.000 0.248 87 D C 0.991 177.315 176.300 0.041 0.000 1.154 87 D CA -0.288 53.769 54.000 0.095 0.000 0.857 87 D CB 0.883 41.716 40.800 0.055 0.000 1.117 87 D HN 0.300 nan 8.370 nan 0.000 0.468 88 I N 1.154 121.716 120.570 -0.013 0.000 3.646 88 I HA -0.027 4.149 4.170 0.009 0.000 0.301 88 I C 1.289 177.211 176.117 -0.324 0.000 1.276 88 I CA -0.200 60.995 61.300 -0.174 0.000 1.254 88 I CB -0.104 37.718 38.000 -0.296 0.000 1.020 88 I HN 0.118 nan 8.210 nan 0.000 0.473 89 T N 1.949 116.323 114.554 -0.299 0.000 2.635 89 T HA -0.212 4.143 4.350 0.009 0.000 0.267 89 T C 2.183 176.774 174.700 -0.181 0.000 1.040 89 T CA 2.139 64.062 62.100 -0.295 0.000 1.156 89 T CB -0.338 68.492 68.868 -0.063 0.000 0.863 89 T HN 0.635 nan 8.240 nan 0.000 0.430 90 A N 1.184 123.943 122.820 -0.101 0.000 1.940 90 A HA -0.116 4.209 4.320 0.009 0.000 0.219 90 A C 2.634 180.176 177.584 -0.071 0.000 1.176 90 A CA 2.076 54.074 52.037 -0.064 0.000 0.631 90 A CB -0.891 18.090 19.000 -0.032 0.000 0.814 90 A HN 0.442 nan 8.150 nan 0.000 0.446 91 S N -0.634 115.014 115.700 -0.086 0.000 2.355 91 S HA -0.110 4.365 4.470 0.009 0.000 0.222 91 S C 1.918 176.444 174.600 -0.124 0.000 1.031 91 S CA 1.357 59.517 58.200 -0.067 0.000 0.993 91 S CB -0.423 62.742 63.200 -0.059 0.000 0.859 91 S HN 0.346 nan 8.310 nan 0.000 0.453 92 V N 2.930 122.707 119.914 -0.228 0.000 2.295 92 V HA -0.176 3.950 4.120 0.009 0.000 0.246 92 V C 2.138 178.069 176.094 -0.272 0.000 1.049 92 V CA 1.622 63.732 62.300 -0.317 0.000 1.024 92 V CB -0.824 30.742 31.823 -0.428 0.000 0.648 92 V HN 0.400 nan 8.190 nan 0.000 0.447 93 N N -0.619 117.963 118.700 -0.196 0.000 2.149 93 N HA -0.185 4.560 4.740 0.009 0.000 0.188 93 N C 1.835 177.282 175.510 -0.105 0.000 1.019 93 N CA 1.769 54.732 53.050 -0.145 0.000 0.857 93 N CB -0.858 37.579 38.487 -0.083 0.000 0.997 93 N HN 0.573 nan 8.380 nan 0.000 0.426 94 c N 0.672 119.230 118.600 -0.070 0.000 2.457 94 c HA 0.186 4.761 4.570 0.009 0.000 0.278 94 c C 2.720 176.759 174.090 -0.084 0.000 1.309 94 c CA 0.882 57.191 56.329 -0.034 0.000 1.735 94 c CB -1.232 41.290 42.510 0.020 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.520 123.307 122.820 -0.055 0.000 1.908 95 A HA -0.206 4.119 4.320 0.009 0.000 0.218 95 A C 2.214 179.815 177.584 0.029 0.000 1.181 95 A CA 1.901 53.981 52.037 0.073 0.000 0.627 95 A CB -0.606 18.401 19.000 0.012 0.000 0.818 95 A HN 0.765 nan 8.150 nan 0.000 0.445 96 K N -0.503 119.801 120.400 -0.161 0.000 2.097 96 K HA -0.169 4.157 4.320 0.009 0.000 0.206 96 K C 2.183 178.822 176.600 0.065 0.000 1.049 96 K CA 1.616 57.803 56.287 -0.167 0.000 0.933 96 K CB -0.127 32.094 32.500 -0.466 0.000 0.717 96 K HN 0.566 nan 8.250 nan 0.000 0.442 97 K N 1.397 121.789 120.400 -0.014 0.000 2.062 97 K HA -0.070 4.255 4.320 0.009 0.000 0.205 97 K C 2.004 178.539 176.600 -0.109 0.000 1.051 97 K CA 0.901 57.194 56.287 0.009 0.000 0.941 97 K CB 0.001 32.527 32.500 0.043 0.000 0.719 97 K HN 0.007 nan 8.250 nan 0.000 0.440 98 I N 0.633 120.975 120.570 -0.380 0.000 2.208 98 I HA -0.255 3.921 4.170 0.009 0.000 0.245 98 I C 2.303 178.245 176.117 -0.291 0.000 1.097 98 I CA 0.953 61.786 61.300 -0.778 0.000 1.363 98 I CB -0.200 37.154 38.000 -1.077 0.000 1.051 98 I HN 0.077 nan 8.210 nan 0.000 0.413 99 V N -0.344 119.577 119.914 0.012 0.000 2.809 99 V HA -0.177 3.949 4.120 0.009 0.000 0.256 99 V C 2.294 178.476 176.094 0.147 0.000 1.080 99 V CA 1.987 64.375 62.300 0.146 0.000 1.102 99 V CB 0.060 32.122 31.823 0.398 0.000 0.705 99 V HN 0.367 nan 8.190 nan 0.000 0.475 100 S N -0.317 115.471 115.700 0.146 0.000 2.470 100 S HA -0.087 4.389 4.470 0.009 0.000 0.225 100 S C 1.340 175.989 174.600 0.082 0.000 1.006 100 S CA 0.914 59.186 58.200 0.120 0.000 0.934 100 S CB -0.259 63.028 63.200 0.146 0.000 0.778 100 S HN 0.650 nan 8.310 nan 0.000 0.517 101 D N 1.071 121.515 120.400 0.074 0.000 2.403 101 D HA 0.162 4.807 4.640 0.009 0.000 0.227 101 D C 1.202 177.534 176.300 0.054 0.000 0.995 101 D CA 0.836 54.889 54.000 0.089 0.000 0.928 101 D CB -0.238 40.673 40.800 0.185 0.000 0.887 101 D HN 0.467 nan 8.370 nan 0.000 0.529 102 G N 0.638 109.466 108.800 0.046 0.000 2.141 102 G HA2 -0.274 3.691 3.960 0.009 0.000 0.195 102 G HA3 -0.274 3.691 3.960 0.009 0.000 0.195 102 G C 0.420 175.337 174.900 0.029 0.000 1.012 102 G CA 0.002 45.123 45.100 0.034 0.000 0.696 102 G HN 0.453 nan 8.290 nan 0.000 0.508 103 N N -0.761 117.958 118.700 0.033 0.000 2.127 103 N HA 0.322 5.067 4.740 0.009 0.000 0.229 103 N C 1.480 177.011 175.510 0.036 0.000 1.374 103 N CA 0.695 53.764 53.050 0.030 0.000 0.763 103 N CB 0.187 38.674 38.487 0.000 0.000 1.269 103 N HN 1.346 nan 8.380 nan 0.000 0.516 104 G N 2.085 110.927 108.800 0.070 0.000 2.627 104 G HA2 -0.364 3.601 3.960 0.009 0.000 0.312 104 G HA3 -0.364 3.601 3.960 0.009 0.000 0.312 104 G C 0.577 175.349 174.900 -0.213 0.000 1.299 104 G CA 0.717 45.859 45.100 0.070 0.000 0.989 104 G HN 0.276 nan 8.290 nan 0.000 0.547 105 M N 1.080 120.297 119.600 -0.639 0.000 2.563 105 M HA 0.111 4.596 4.480 0.009 0.000 0.231 105 M C 1.892 178.068 176.300 -0.205 0.000 1.136 105 M CA 0.474 55.323 55.300 -0.752 0.000 1.026 105 M CB -0.288 30.957 32.600 -2.259 0.000 1.597 105 M HN 0.518 nan 8.290 nan 0.000 0.495 106 N N 1.002 119.700 118.700 -0.004 0.000 2.520 106 N HA -0.056 4.689 4.740 0.009 0.000 0.185 106 N C 1.748 177.292 175.510 0.057 0.000 1.068 106 N CA 0.729 53.889 53.050 0.185 0.000 0.911 106 N CB 0.021 38.601 38.487 0.155 0.000 0.961 106 N HN 0.351 nan 8.380 nan 0.000 0.446 107 A N 0.411 123.131 122.820 -0.166 0.000 2.019 107 A HA -0.110 4.216 4.320 0.009 0.000 0.219 107 A C 0.221 177.578 177.584 -0.378 0.000 1.164 107 A CA 0.654 52.457 52.037 -0.389 0.000 0.644 107 A CB -0.125 18.364 19.000 -0.852 0.000 0.805 107 A HN 0.332 nan 8.150 nan 0.000 0.449 108 W N 1.041 122.347 121.300 0.011 0.000 2.311 108 W HA 0.367 5.033 4.660 0.010 0.000 0.317 108 W C 1.253 177.860 176.519 0.147 0.000 1.065 108 W CA -0.233 57.150 57.345 0.063 0.000 1.364 108 W CB 0.630 30.097 29.460 0.011 0.000 1.233 108 W HN 0.217 nan 8.180 nan 0.000 0.409 109 V N 1.913 121.978 119.914 0.251 0.000 2.407 109 V HA -0.253 3.872 4.120 0.009 0.000 0.248 109 V C 1.991 178.178 176.094 0.155 0.000 1.055 109 V CA 2.275 64.680 62.300 0.174 0.000 1.049 109 V CB -1.064 30.820 31.823 0.101 0.000 0.662 109 V HN 0.467 nan 8.190 nan 0.000 0.455 110 A N -0.272 122.659 122.820 0.185 0.000 1.933 110 A HA -0.209 4.116 4.320 0.009 0.000 0.218 110 A C 1.929 179.592 177.584 0.131 0.000 1.175 110 A CA 1.891 54.004 52.037 0.126 0.000 0.628 110 A CB -1.127 17.976 19.000 0.172 0.000 0.814 110 A HN 0.887 nan 8.150 nan 0.000 0.444 111 W N 0.443 121.778 121.300 0.057 0.000 2.379 111 W HA -0.124 4.540 4.660 0.008 0.000 0.307 111 W C 2.388 178.907 176.519 0.000 0.000 1.200 111 W CA 1.835 59.176 57.345 -0.007 0.000 1.297 111 W CB -0.235 29.178 29.460 -0.077 0.000 1.140 111 W HN 0.254 nan 8.180 nan 0.000 0.507 112 R N 0.191 120.740 120.500 0.082 0.000 2.091 112 R HA -0.204 4.141 4.340 0.009 0.000 0.238 112 R C 1.648 177.805 176.300 -0.238 0.000 1.136 112 R CA 1.998 58.026 56.100 -0.119 0.000 0.959 112 R CB -0.532 29.856 30.300 0.147 0.000 0.856 112 R HN 0.241 nan 8.270 nan 0.000 0.437 113 N N -0.265 118.345 118.700 -0.150 0.000 2.409 113 N HA -0.015 4.731 4.740 0.009 0.000 0.174 113 N C 1.027 176.405 175.510 -0.220 0.000 1.037 113 N CA 0.826 53.781 53.050 -0.160 0.000 0.898 113 N CB 0.235 38.658 38.487 -0.108 0.000 1.010 113 N HN 0.239 nan 8.380 nan 0.000 0.445 114 R N -1.225 119.117 120.500 -0.262 0.000 2.476 114 R HA 0.346 4.691 4.340 0.009 0.000 0.276 114 R C 0.842 177.039 176.300 -0.173 0.000 0.941 114 R CA -0.020 55.891 56.100 -0.316 0.000 1.088 114 R CB 0.505 30.404 30.300 -0.669 0.000 1.216 114 R HN 0.122 nan 8.270 nan 0.000 0.533 115 c N 0.120 118.548 118.600 -0.286 0.000 2.374 115 c HA 0.176 4.751 4.570 0.009 0.000 0.412 115 c C 0.918 174.750 174.090 -0.430 0.000 1.421 115 c CA -0.439 55.726 56.329 -0.274 0.000 2.484 115 c CB 0.070 42.348 42.510 -0.388 0.000 2.598 115 c HN 0.272 nan 8.230 nan 0.000 0.584 116 K N 1.175 121.039 120.400 -0.894 0.000 2.491 116 K HA 0.307 4.632 4.320 0.009 0.000 0.279 116 K C 1.091 177.504 176.600 -0.312 0.000 1.026 116 K CA 1.361 57.209 56.287 -0.733 0.000 1.070 116 K CB -0.164 31.724 32.500 -1.019 0.000 0.887 116 K HN 0.713 nan 8.250 nan 0.000 0.481 117 G N 2.347 111.054 108.800 -0.155 0.000 2.213 117 G HA2 -0.283 3.682 3.960 0.009 0.000 0.236 117 G HA3 -0.283 3.682 3.960 0.009 0.000 0.236 117 G C 0.189 175.070 174.900 -0.031 0.000 0.991 117 G CA 0.430 45.484 45.100 -0.075 0.000 0.629 117 G HN 0.866 nan 8.290 nan 0.000 0.517 118 T N -1.909 112.636 114.554 -0.015 0.000 2.910 118 T HA 0.567 4.922 4.350 0.009 0.000 0.279 118 T C -0.344 174.405 174.700 0.082 0.000 0.989 118 T CA 0.260 62.386 62.100 0.043 0.000 0.968 118 T CB 2.122 71.044 68.868 0.091 0.000 1.135 118 T HN 0.080 nan 8.240 nan 0.000 0.562 119 D N 1.063 121.520 120.400 0.094 0.000 2.470 119 D HA 0.175 4.820 4.640 0.009 0.000 0.226 119 D C 1.530 177.936 176.300 0.178 0.000 1.196 119 D CA -0.528 53.533 54.000 0.102 0.000 0.979 119 D CB -0.007 40.828 40.800 0.058 0.000 1.059 119 D HN 0.506 nan 8.370 nan 0.000 0.515 120 V N 2.130 122.185 119.914 0.234 0.000 2.970 120 V HA -0.206 3.920 4.120 0.009 0.000 0.260 120 V C 1.989 178.301 176.094 0.364 0.000 1.100 120 V CA 1.548 64.081 62.300 0.389 0.000 1.122 120 V CB -0.909 31.092 31.823 0.296 0.000 0.721 120 V HN 0.494 nan 8.190 nan 0.000 0.483 121 Q N 2.594 122.524 119.800 0.216 0.000 2.291 121 Q HA 0.069 4.414 4.340 0.009 0.000 0.205 121 Q C 1.951 178.033 176.000 0.137 0.000 0.970 121 Q CA 2.151 58.057 55.803 0.171 0.000 0.876 121 Q CB -1.020 27.786 28.738 0.114 0.000 0.935 121 Q HN 0.603 nan 8.270 nan 0.000 0.455 122 A N -0.080 122.791 122.820 0.085 0.000 2.070 122 A HA -0.104 4.221 4.320 0.009 0.000 0.220 122 A C 1.433 178.942 177.584 -0.125 0.000 1.159 122 A CA 1.033 53.034 52.037 -0.059 0.000 0.656 122 A CB -1.103 17.802 19.000 -0.158 0.000 0.800 122 A HN 0.651 nan 8.150 nan 0.000 0.453 123 W N 0.107 121.440 121.300 0.056 0.000 2.595 123 W HA 0.043 4.708 4.660 0.008 0.000 0.257 123 W C 1.777 178.326 176.519 0.050 0.000 1.267 123 W CA 1.004 58.384 57.345 0.059 0.000 1.300 123 W CB -0.105 29.397 29.460 0.070 0.000 1.120 123 W HN 0.517 nan 8.180 nan 0.000 0.618 124 I N -1.526 119.172 120.570 0.213 0.000 4.082 124 I HA 0.286 4.462 4.170 0.009 0.000 0.337 124 I C 1.214 177.374 176.117 0.072 0.000 1.352 124 I CA -0.506 60.876 61.300 0.137 0.000 1.097 124 I CB -0.417 37.663 38.000 0.133 0.000 1.048 124 I HN -0.284 nan 8.210 nan 0.000 0.393 125 R N 2.390 122.916 120.500 0.043 0.000 2.570 125 R HA 0.208 4.553 4.340 0.009 0.000 0.277 125 R C 1.063 177.366 176.300 0.005 0.000 1.039 125 R CA 1.411 57.519 56.100 0.013 0.000 1.065 125 R CB 0.320 30.610 30.300 -0.017 0.000 0.964 125 R HN 0.550 nan 8.270 nan 0.000 0.428 126 G N 2.582 111.386 108.800 0.006 0.000 2.176 126 G HA2 -0.287 3.678 3.960 0.009 0.000 0.253 126 G HA3 -0.287 3.678 3.960 0.009 0.000 0.253 126 G C -0.048 174.857 174.900 0.009 0.000 0.979 126 G CA 0.169 45.271 45.100 0.003 0.000 0.641 126 G HN 0.690 nan 8.290 nan 0.000 0.530 127 c N 0.319 118.929 118.600 0.017 0.000 2.364 127 c HA 0.769 5.345 4.570 0.009 0.000 0.356 127 c C 0.831 174.931 174.090 0.016 0.000 1.201 127 c CA -0.863 55.477 56.329 0.018 0.000 2.227 127 c CB 1.104 43.630 42.510 0.026 0.000 2.387 127 c HN 0.495 nan 8.230 nan 0.000 0.546 128 R N 1.932 122.439 120.500 0.012 0.000 2.204 128 R HA 0.688 5.033 4.340 0.009 0.000 0.341 128 R C -0.628 175.678 176.300 0.011 0.000 1.035 128 R CA 0.242 56.348 56.100 0.010 0.000 0.887 128 R CB 0.131 30.434 30.300 0.006 0.000 1.114 128 R HN 0.590 nan 8.270 nan 0.000 0.473 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.345 4.340 0.009 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502