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 1ir7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNMPc 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 0.000 176.619 176.600 0.031 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.485 125.405 119.914 0.011 0.000 2.318 2 V HA 0.378 4.491 4.120 -0.012 0.000 0.271 2 V C -0.081 176.056 176.094 0.072 0.000 1.030 2 V CA -0.497 61.874 62.300 0.119 0.000 0.844 2 V CB 0.021 31.908 31.823 0.106 0.000 1.015 2 V HN 0.538 nan 8.190 nan 0.000 0.460 3 F N 2.588 122.561 119.950 0.039 0.000 2.444 3 F HA 0.551 5.080 4.527 0.003 0.000 0.331 3 F C 1.291 177.000 175.800 -0.151 0.000 1.167 3 F CA 0.574 58.532 58.000 -0.070 0.000 1.262 3 F CB 0.714 39.626 39.000 -0.145 0.000 1.196 3 F HN 0.525 nan 8.300 nan 0.000 0.583 4 G N 1.174 109.978 108.800 0.006 0.000 2.451 4 G HA2 0.286 4.239 3.960 -0.012 0.000 0.303 4 G HA3 0.286 4.239 3.960 -0.012 0.000 0.303 4 G C 0.637 175.353 174.900 -0.305 0.000 1.166 4 G CA -0.633 44.414 45.100 -0.089 0.000 0.884 4 G HN 0.738 nan 8.290 nan 0.000 0.514 5 R N 0.187 120.474 120.500 -0.355 0.000 2.097 5 R HA -0.166 4.167 4.340 -0.012 0.000 0.236 5 R C 2.311 178.499 176.300 -0.186 0.000 1.135 5 R CA 2.399 58.266 56.100 -0.388 0.000 0.934 5 R CB -0.617 29.692 30.300 0.016 0.000 0.846 5 R HN 0.553 nan 8.270 nan 0.000 0.431 6 c N 0.263 118.823 118.600 -0.067 0.000 2.450 6 c HA -0.008 4.555 4.570 -0.012 0.000 0.279 6 c C 2.501 176.580 174.090 -0.019 0.000 1.335 6 c CA 0.578 56.893 56.329 -0.022 0.000 1.749 6 c CB -0.745 41.767 42.510 0.002 0.000 1.963 6 c HN 0.652 nan 8.230 nan 0.000 0.501 7 E N 0.769 120.963 120.200 -0.010 0.000 2.051 7 E HA -0.231 4.112 4.350 -0.012 0.000 0.192 7 E C 2.063 178.725 176.600 0.103 0.000 0.991 7 E CA 1.083 57.522 56.400 0.065 0.000 0.799 7 E CB -0.173 29.586 29.700 0.099 0.000 0.748 7 E HN 0.502 nan 8.360 nan 0.000 0.449 8 L N 0.951 122.176 121.223 0.004 0.000 2.017 8 L HA -0.084 4.249 4.340 -0.012 0.000 0.208 8 L C 2.330 179.098 176.870 -0.170 0.000 1.073 8 L CA 2.194 56.894 54.840 -0.233 0.000 0.745 8 L CB -0.776 40.992 42.059 -0.484 0.000 0.894 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.329 122.426 122.820 -0.108 0.000 1.892 9 A HA -0.227 4.086 4.320 -0.012 0.000 0.218 9 A C 2.453 180.020 177.584 -0.028 0.000 1.188 9 A CA 2.279 54.290 52.037 -0.043 0.000 0.631 9 A CB -1.309 17.694 19.000 0.005 0.000 0.822 9 A HN 0.608 nan 8.150 nan 0.000 0.447 10 A N -0.541 122.271 122.820 -0.014 0.000 1.930 10 A HA 0.220 4.533 4.320 -0.012 0.000 0.217 10 A C 2.474 180.055 177.584 -0.005 0.000 1.175 10 A CA 1.977 54.012 52.037 -0.004 0.000 0.627 10 A CB -0.897 18.107 19.000 0.008 0.000 0.815 10 A HN 1.086 nan 8.150 nan 0.000 0.443 11 A N -0.783 122.046 122.820 0.015 0.000 1.968 11 A HA -0.005 4.308 4.320 -0.012 0.000 0.217 11 A C 2.216 179.857 177.584 0.095 0.000 1.169 11 A CA 1.560 53.637 52.037 0.067 0.000 0.638 11 A CB -0.463 18.609 19.000 0.122 0.000 0.812 11 A HN 0.514 nan 8.150 nan 0.000 0.446 12 M N -0.914 118.662 119.600 -0.040 0.000 2.200 12 M HA -0.107 4.366 4.480 -0.012 0.000 0.265 12 M C 2.257 178.505 176.300 -0.088 0.000 1.066 12 M CA 1.790 57.025 55.300 -0.108 0.000 1.127 12 M CB -0.231 32.258 32.600 -0.185 0.000 1.379 12 M HN 0.462 nan 8.290 nan 0.000 0.420 13 K N 0.663 121.029 120.400 -0.057 0.000 2.026 13 K HA -0.216 4.097 4.320 -0.012 0.000 0.208 13 K C 2.104 178.665 176.600 -0.064 0.000 1.048 13 K CA 1.578 57.838 56.287 -0.046 0.000 0.929 13 K CB -0.139 32.349 32.500 -0.020 0.000 0.713 13 K HN 0.133 nan 8.250 nan 0.000 0.439 14 R N -0.154 120.294 120.500 -0.087 0.000 2.117 14 R HA -0.173 4.159 4.340 -0.012 0.000 0.243 14 R C 1.215 177.370 176.300 -0.241 0.000 1.143 14 R CA 2.013 58.011 56.100 -0.169 0.000 0.968 14 R CB -0.253 29.909 30.300 -0.230 0.000 0.863 14 R HN 0.415 nan 8.270 nan 0.000 0.444 15 H N -1.436 117.561 119.070 -0.122 0.000 2.547 15 H HA 0.206 4.753 4.556 -0.014 0.000 0.274 15 H C 0.797 176.012 175.328 -0.188 0.000 1.024 15 H CA 0.630 56.585 56.048 -0.156 0.000 1.155 15 H CB 0.691 30.334 29.762 -0.198 0.000 1.344 15 H HN 0.575 nan 8.280 nan 0.000 0.598 16 G N 0.481 109.239 108.800 -0.071 0.000 2.147 16 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.244 16 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.244 16 G C 0.870 175.700 174.900 -0.116 0.000 1.005 16 G CA 0.411 45.474 45.100 -0.063 0.000 0.713 16 G HN 0.450 nan 8.290 nan 0.000 0.515 17 L N -0.242 120.837 121.223 -0.240 0.000 2.375 17 L HA 0.157 4.489 4.340 -0.012 0.000 0.215 17 L C 1.335 178.128 176.870 -0.129 0.000 1.108 17 L CA 0.370 54.940 54.840 -0.451 0.000 0.830 17 L CB -0.038 41.456 42.059 -0.940 0.000 0.959 17 L HN 0.284 nan 8.230 nan 0.000 0.457 18 D N 1.106 121.506 120.400 0.000 0.000 2.412 18 D HA -0.052 4.581 4.640 -0.012 0.000 0.257 18 D C 0.429 176.832 176.300 0.171 0.000 1.217 18 D CA 0.570 54.645 54.000 0.125 0.000 0.897 18 D CB 0.088 40.936 40.800 0.080 0.000 1.132 18 D HN 0.116 nan 8.370 nan 0.000 0.493 19 N N 1.608 120.464 118.700 0.260 0.000 2.800 19 N HA -0.304 4.428 4.740 -0.012 0.000 0.250 19 N C -0.911 174.737 175.510 0.230 0.000 1.078 19 N CA 0.372 53.552 53.050 0.218 0.000 0.804 19 N CB -1.597 36.959 38.487 0.114 0.000 1.135 19 N HN 0.492 nan 8.380 nan 0.000 0.565 20 Y N 1.910 122.345 120.300 0.225 0.000 2.569 20 Y HA 0.102 4.645 4.550 -0.011 0.000 0.332 20 Y C 0.893 176.982 175.900 0.316 0.000 1.120 20 Y CA 0.140 58.352 58.100 0.186 0.000 1.416 20 Y CB 0.388 38.885 38.460 0.062 0.000 1.210 20 Y HN 0.053 nan 8.280 nan 0.000 0.528 21 R N 3.950 124.271 120.500 -0.298 0.000 3.641 21 R HA -0.208 4.125 4.340 -0.012 0.000 0.286 21 R C 0.997 177.297 176.300 -0.000 0.000 1.153 21 R CA 0.977 57.017 56.100 -0.101 0.000 0.775 21 R CB -2.270 28.074 30.300 0.074 0.000 1.215 21 R HN 1.466 nan 8.270 nan 0.000 0.474 22 G N -1.760 107.018 108.800 -0.036 0.000 2.179 22 G HA2 -0.375 3.577 3.960 -0.012 0.000 0.260 22 G HA3 -0.375 3.577 3.960 -0.012 0.000 0.260 22 G C -0.197 174.571 174.900 -0.219 0.000 0.977 22 G CA 0.456 45.464 45.100 -0.154 0.000 0.641 22 G HN 0.379 nan 8.290 nan 0.000 0.533 23 Y N 2.383 122.746 120.300 0.104 0.000 2.367 23 Y HA 0.531 5.074 4.550 -0.012 0.000 0.342 23 Y C 1.238 177.253 175.900 0.193 0.000 0.979 23 Y CA -0.244 57.891 58.100 0.059 0.000 1.161 23 Y CB 1.208 39.549 38.460 -0.199 0.000 1.155 23 Y HN 0.364 nan 8.280 nan 0.000 0.503 24 S N 2.335 118.180 115.700 0.241 0.000 2.576 24 S HA -0.014 4.449 4.470 -0.012 0.000 0.272 24 S C 1.113 175.908 174.600 0.324 0.000 1.352 24 S CA -0.723 57.620 58.200 0.238 0.000 1.021 24 S CB 0.756 64.056 63.200 0.166 0.000 0.887 24 S HN 0.740 nan 8.310 nan 0.000 0.542 25 L N 2.642 124.041 121.223 0.294 0.000 2.081 25 L HA 0.062 4.395 4.340 -0.012 0.000 0.212 25 L C 2.505 179.537 176.870 0.271 0.000 1.080 25 L CA 2.369 57.393 54.840 0.307 0.000 0.754 25 L CB -1.600 40.566 42.059 0.178 0.000 0.893 25 L HN 1.030 nan 8.230 nan 0.000 0.433 26 G N -0.971 107.972 108.800 0.238 0.000 2.450 26 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G C 1.507 176.542 174.900 0.225 0.000 1.130 26 G CA 0.861 46.125 45.100 0.272 0.000 0.760 26 G HN 0.477 nan 8.290 nan 0.000 0.557 27 N N 0.159 118.962 118.700 0.173 0.000 2.084 27 N HA -0.114 4.619 4.740 -0.012 0.000 0.190 27 N C 2.011 177.418 175.510 -0.172 0.000 1.030 27 N CA 1.274 54.371 53.050 0.078 0.000 0.849 27 N CB -0.290 38.175 38.487 -0.038 0.000 1.012 27 N HN 0.591 nan 8.380 nan 0.000 0.423 28 W N 1.177 122.412 121.300 -0.109 0.000 2.388 28 W HA -0.027 4.626 4.660 -0.012 0.000 0.294 28 W C 2.339 178.708 176.519 -0.250 0.000 1.212 28 W CA 0.066 57.252 57.345 -0.264 0.000 1.271 28 W CB -0.632 28.683 29.460 -0.242 0.000 1.126 28 W HN -0.187 nan 8.180 nan 0.000 0.535 29 V N -0.548 119.392 119.914 0.044 0.000 2.379 29 V HA -0.310 3.803 4.120 -0.012 0.000 0.245 29 V C 2.156 178.034 176.094 -0.359 0.000 1.044 29 V CA 1.673 63.945 62.300 -0.048 0.000 1.036 29 V CB -1.117 30.743 31.823 0.063 0.000 0.664 29 V HN 0.416 nan 8.190 nan 0.000 0.453 30 c N 0.498 118.762 118.600 -0.559 0.000 2.432 30 c HA -0.096 4.466 4.570 -0.012 0.000 0.277 30 c C 3.106 176.867 174.090 -0.548 0.000 1.249 30 c CA 0.912 56.630 56.329 -1.018 0.000 1.725 30 c CB -1.177 41.036 42.510 -0.495 0.000 2.028 30 c HN 0.577 nan 8.230 nan 0.000 0.477 31 A N 0.484 123.158 122.820 -0.243 0.000 1.883 31 A HA 0.050 4.363 4.320 -0.012 0.000 0.217 31 A C 2.496 179.929 177.584 -0.252 0.000 1.186 31 A CA 2.439 54.368 52.037 -0.180 0.000 0.624 31 A CB -1.261 17.518 19.000 -0.369 0.000 0.822 31 A HN 0.875 nan 8.150 nan 0.000 0.444 32 A N -0.123 122.539 122.820 -0.262 0.000 1.902 32 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 32 A C 2.057 179.417 177.584 -0.373 0.000 1.181 32 A CA 2.466 54.391 52.037 -0.186 0.000 0.623 32 A CB -0.459 18.523 19.000 -0.029 0.000 0.818 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 K N -0.412 119.558 120.400 -0.716 0.000 2.001 33 K HA -0.158 4.154 4.320 -0.012 0.000 0.214 33 K C 1.328 177.378 176.600 -0.916 0.000 1.050 33 K CA 2.161 57.623 56.287 -1.376 0.000 0.934 33 K CB -0.725 30.691 32.500 -1.808 0.000 0.718 33 K HN 0.364 nan 8.250 nan 0.000 0.443 34 F N 1.107 120.831 119.950 -0.378 0.000 2.512 34 F HA 0.111 4.632 4.527 -0.010 0.000 0.296 34 F C 2.153 177.877 175.800 -0.127 0.000 1.110 34 F CA 0.622 58.498 58.000 -0.207 0.000 1.446 34 F CB -0.182 38.734 39.000 -0.140 0.000 1.092 34 F HN 0.108 nan 8.300 nan 0.000 0.554 35 E N -0.192 120.014 120.200 0.010 0.000 2.076 35 E HA -0.073 4.270 4.350 -0.012 0.000 0.190 35 E C 2.040 178.647 176.600 0.011 0.000 0.979 35 E CA 1.668 58.098 56.400 0.050 0.000 0.807 35 E CB -0.267 29.475 29.700 0.071 0.000 0.761 35 E HN 0.411 nan 8.360 nan 0.000 0.454 36 S N -0.933 114.732 115.700 -0.058 0.000 2.728 36 S HA 0.099 4.561 4.470 -0.012 0.000 0.257 36 S C 0.514 175.063 174.600 -0.084 0.000 1.060 36 S CA 0.286 58.464 58.200 -0.036 0.000 1.126 36 S CB 0.340 63.545 63.200 0.008 0.000 1.099 36 S HN 0.096 nan 8.310 nan 0.000 0.617 37 N N 0.891 119.443 118.700 -0.246 0.000 2.776 37 N HA -0.209 4.524 4.740 -0.012 0.000 0.249 37 N C -0.440 174.925 175.510 -0.241 0.000 1.111 37 N CA 0.890 53.721 53.050 -0.366 0.000 0.711 37 N CB -2.414 35.985 38.487 -0.147 0.000 1.065 37 N HN 0.553 nan 8.380 nan 0.000 0.556 38 F N -3.757 116.167 119.950 -0.043 0.000 2.953 38 F HA -0.253 4.267 4.527 -0.012 0.000 0.292 38 F C 0.692 176.559 175.800 0.112 0.000 0.747 38 F CA 0.728 58.737 58.000 0.015 0.000 1.222 38 F CB -2.133 36.901 39.000 0.057 0.000 1.457 38 F HN 0.439 nan 8.300 nan 0.000 0.383 39 N N 0.794 119.621 118.700 0.211 0.000 2.437 39 N HA 0.339 5.071 4.740 -0.012 0.000 0.259 39 N C 1.128 176.732 175.510 0.157 0.000 0.983 39 N CA 0.509 53.665 53.050 0.177 0.000 0.937 39 N CB 1.269 39.819 38.487 0.106 0.000 1.122 39 N HN 0.185 nan 8.380 nan 0.000 0.499 40 T N 0.742 115.413 114.554 0.196 0.000 2.962 40 T HA -0.127 4.215 4.350 -0.012 0.000 0.270 40 T C 0.980 175.754 174.700 0.123 0.000 1.088 40 T CA 1.193 63.393 62.100 0.166 0.000 1.127 40 T CB -0.094 68.895 68.868 0.202 0.000 0.883 40 T HN 0.579 nan 8.240 nan 0.000 0.493 41 Q N 0.885 120.748 119.800 0.105 0.000 2.403 41 Q HA 0.446 4.778 4.340 -0.012 0.000 0.203 41 Q C 0.742 176.784 176.000 0.068 0.000 0.932 41 Q CA -0.192 55.663 55.803 0.087 0.000 0.945 41 Q CB 0.116 28.895 28.738 0.069 0.000 1.045 41 Q HN 0.693 nan 8.270 nan 0.000 0.511 42 A N 1.832 124.690 122.820 0.062 0.000 2.488 42 A HA 0.288 4.601 4.320 -0.012 0.000 0.249 42 A C 0.384 177.961 177.584 -0.011 0.000 1.083 42 A CA 0.229 52.283 52.037 0.029 0.000 0.768 42 A CB 0.122 19.140 19.000 0.031 0.000 1.017 42 A HN 0.223 nan 8.150 nan 0.000 0.496 43 T N 0.422 114.937 114.554 -0.064 0.000 2.903 43 T HA 0.707 5.050 4.350 -0.012 0.000 0.299 43 T C -0.935 173.679 174.700 -0.143 0.000 1.093 43 T CA -1.050 60.934 62.100 -0.193 0.000 1.002 43 T CB 1.666 70.380 68.868 -0.258 0.000 1.127 43 T HN 0.560 nan 8.240 nan 0.000 0.488 44 N N 0.865 119.459 118.700 -0.177 0.000 2.455 44 N HA 0.318 5.051 4.740 -0.012 0.000 0.285 44 N C -1.255 174.192 175.510 -0.105 0.000 1.080 44 N CA -0.613 52.379 53.050 -0.098 0.000 0.932 44 N CB 3.341 41.800 38.487 -0.046 0.000 1.610 44 N HN 0.596 nan 8.380 nan 0.000 0.493 45 R N 1.355 121.813 120.500 -0.071 0.000 2.500 45 R HA 0.387 4.720 4.340 -0.012 0.000 0.275 45 R C -0.376 175.913 176.300 -0.018 0.000 1.051 45 R CA -0.408 55.664 56.100 -0.046 0.000 1.088 45 R CB 0.729 31.011 30.300 -0.031 0.000 1.063 45 R HN 0.509 nan 8.270 nan 0.000 0.511 46 N N -0.290 118.409 118.700 -0.002 0.000 2.432 46 N HA 0.106 4.839 4.740 -0.012 0.000 0.292 46 N C 0.708 176.224 175.510 0.010 0.000 1.193 46 N CA -0.247 52.810 53.050 0.011 0.000 0.878 46 N CB 1.668 40.172 38.487 0.028 0.000 1.252 46 N HN 0.627 nan 8.380 nan 0.000 0.520 47 T N -2.330 112.232 114.554 0.012 0.000 2.803 47 T HA -0.207 4.135 4.350 -0.012 0.000 0.269 47 T C 0.927 175.631 174.700 0.007 0.000 1.052 47 T CA 1.420 63.525 62.100 0.009 0.000 1.136 47 T CB -0.345 68.529 68.868 0.010 0.000 0.864 47 T HN 0.628 nan 8.240 nan 0.000 0.467 48 D N 1.403 121.809 120.400 0.011 0.000 2.378 48 D HA 0.188 4.820 4.640 -0.012 0.000 0.227 48 D C 1.684 177.980 176.300 -0.006 0.000 1.012 48 D CA 0.704 54.706 54.000 0.003 0.000 0.905 48 D CB -0.885 39.919 40.800 0.008 0.000 0.895 48 D HN 0.651 nan 8.370 nan 0.000 0.532 49 G N -0.182 108.618 108.800 -0.000 0.000 2.217 49 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.246 49 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.246 49 G C 0.507 175.412 174.900 0.008 0.000 0.990 49 G CA 0.499 45.599 45.100 -0.001 0.000 0.627 49 G HN 0.853 nan 8.290 nan 0.000 0.522 50 S N -0.467 115.240 115.700 0.012 0.000 2.655 50 S HA 0.770 5.233 4.470 -0.012 0.000 0.265 50 S C 0.008 174.639 174.600 0.051 0.000 1.240 50 S CA 0.754 58.976 58.200 0.037 0.000 0.986 50 S CB 2.004 65.225 63.200 0.034 0.000 0.985 50 S HN 0.795 nan 8.310 nan 0.000 0.562 51 T N 1.045 115.657 114.554 0.098 0.000 2.916 51 T HA 0.469 4.811 4.350 -0.012 0.000 0.305 51 T C -1.786 172.910 174.700 -0.006 0.000 1.119 51 T CA -0.754 61.334 62.100 -0.021 0.000 1.008 51 T CB 1.506 70.290 68.868 -0.140 0.000 1.129 51 T HN 0.638 nan 8.240 nan 0.000 0.480 52 D N 1.396 121.716 120.400 -0.133 0.000 2.168 52 D HA 0.441 5.074 4.640 -0.012 0.000 0.246 52 D C -0.950 175.220 176.300 -0.217 0.000 1.050 52 D CA -0.050 53.942 54.000 -0.012 0.000 0.857 52 D CB 1.188 42.010 40.800 0.036 0.000 1.169 52 D HN 0.400 nan 8.370 nan 0.000 0.453 53 Y N 0.168 120.526 120.300 0.097 0.000 2.409 53 Y HA 0.504 5.045 4.550 -0.014 0.000 0.343 53 Y C 1.121 177.072 175.900 0.084 0.000 0.973 53 Y CA -0.386 57.764 58.100 0.083 0.000 1.064 53 Y CB 2.120 40.626 38.460 0.077 0.000 1.207 53 Y HN 0.660 nan 8.280 nan 0.000 0.452 54 G N 1.772 110.691 108.800 0.198 0.000 2.693 54 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.226 54 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.226 54 G C 0.593 175.554 174.900 0.102 0.000 1.354 54 G CA -0.013 45.173 45.100 0.144 0.000 0.873 54 G HN 0.830 nan 8.290 nan 0.000 0.562 55 I N -0.230 120.384 120.570 0.073 0.000 2.248 55 I HA -0.063 4.099 4.170 -0.012 0.000 0.248 55 I C 2.135 178.259 176.117 0.012 0.000 1.107 55 I CA 2.137 63.456 61.300 0.031 0.000 1.373 55 I CB -0.116 37.860 38.000 -0.040 0.000 1.055 55 I HN 0.411 nan 8.210 nan 0.000 0.418 56 L N 0.234 121.488 121.223 0.051 0.000 2.769 56 L HA 0.208 4.541 4.340 -0.012 0.000 0.240 56 L C 0.119 177.185 176.870 0.327 0.000 1.163 56 L CA -0.155 54.743 54.840 0.098 0.000 0.962 56 L CB 0.047 42.138 42.059 0.052 0.000 1.258 56 L HN 0.175 nan 8.230 nan 0.000 0.513 57 Q N 1.108 121.043 119.800 0.225 0.000 2.443 57 Q HA -0.186 4.147 4.340 -0.012 0.000 0.337 57 Q C -0.153 175.995 176.000 0.248 0.000 1.401 57 Q CA 0.958 56.892 55.803 0.218 0.000 0.943 57 Q CB -1.670 27.181 28.738 0.188 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.184 121.909 120.570 0.259 0.000 2.471 58 I HA 0.032 4.194 4.170 -0.012 0.000 0.286 58 I C 1.346 177.652 176.117 0.314 0.000 1.079 58 I CA 0.056 61.487 61.300 0.218 0.000 1.398 58 I CB 0.461 38.571 38.000 0.182 0.000 1.403 58 I HN 0.171 nan 8.210 nan 0.000 0.530 59 N N 4.083 122.991 118.700 0.347 0.000 2.520 59 N HA -0.019 4.714 4.740 -0.012 0.000 0.273 59 N C 1.038 176.782 175.510 0.391 0.000 1.155 59 N CA 0.021 53.298 53.050 0.378 0.000 0.967 59 N CB 1.214 39.924 38.487 0.372 0.000 1.092 59 N HN 0.717 nan 8.380 nan 0.000 0.457 60 S N 3.509 119.388 115.700 0.298 0.000 2.489 60 S HA -0.080 4.382 4.470 -0.012 0.000 0.228 60 S C 1.770 176.377 174.600 0.012 0.000 0.995 60 S CA 0.282 58.590 58.200 0.181 0.000 0.934 60 S CB -0.007 63.330 63.200 0.229 0.000 0.771 60 S HN 0.721 nan 8.310 nan 0.000 0.522 61 R N -0.333 120.134 120.500 -0.055 0.000 2.120 61 R HA -0.035 4.298 4.340 -0.012 0.000 0.234 61 R C 1.235 177.123 176.300 -0.688 0.000 1.123 61 R CA 1.795 57.669 56.100 -0.377 0.000 0.975 61 R CB -0.141 29.883 30.300 -0.460 0.000 0.866 61 R HN 0.625 nan 8.270 nan 0.000 0.446 62 W N -2.459 118.670 121.300 -0.284 0.000 3.063 62 W HA 0.231 4.883 4.660 -0.013 0.000 0.246 62 W C 1.295 177.343 176.519 -0.785 0.000 1.145 62 W CA -0.694 56.250 57.345 -0.668 0.000 1.510 62 W CB -0.255 28.519 29.460 -1.144 0.000 0.904 62 W HN 0.003 nan 8.180 nan 0.000 0.679 63 W N 0.140 121.561 121.300 0.201 0.000 2.683 63 W HA 0.230 4.883 4.660 -0.012 0.000 0.267 63 W C 0.891 177.437 176.519 0.044 0.000 1.243 63 W CA 0.283 57.695 57.345 0.112 0.000 1.380 63 W CB -0.361 29.157 29.460 0.096 0.000 1.063 63 W HN -0.294 nan 8.180 nan 0.000 0.599 64 c N -0.896 117.806 118.600 0.168 0.000 3.236 64 c HA 0.684 5.247 4.570 -0.012 0.000 0.312 64 c C -0.684 173.387 174.090 -0.032 0.000 1.374 64 c CA -1.410 54.948 56.329 0.048 0.000 1.455 64 c CB 0.989 43.500 42.510 0.001 0.000 1.834 64 c HN 0.190 nan 8.230 nan 0.000 0.460 65 N N 0.539 119.198 118.700 -0.068 0.000 2.408 65 N HA 0.520 5.253 4.740 -0.012 0.000 0.280 65 N C -0.047 175.394 175.510 -0.116 0.000 1.002 65 N CA -0.136 52.867 53.050 -0.078 0.000 0.907 65 N CB 1.114 39.566 38.487 -0.058 0.000 1.161 65 N HN 0.844 nan 8.380 nan 0.000 0.488 66 D N 2.255 122.599 120.400 -0.094 0.000 2.469 66 D HA 0.185 4.817 4.640 -0.012 0.000 0.215 66 D C 1.015 177.301 176.300 -0.024 0.000 1.154 66 D CA 0.056 54.006 54.000 -0.083 0.000 0.832 66 D CB -0.364 40.413 40.800 -0.039 0.000 1.008 66 D HN 0.723 nan 8.370 nan 0.000 0.506 67 G N 2.187 110.969 108.800 -0.031 0.000 2.187 67 G HA2 -0.391 3.562 3.960 -0.012 0.000 0.261 67 G HA3 -0.391 3.562 3.960 -0.012 0.000 0.261 67 G C 0.833 175.727 174.900 -0.010 0.000 1.000 67 G CA 0.734 45.821 45.100 -0.022 0.000 0.718 67 G HN 0.680 nan 8.290 nan 0.000 0.519 68 R N -1.566 118.934 120.500 -0.000 0.000 2.527 68 R HA 0.323 4.656 4.340 -0.012 0.000 0.402 68 R C -0.313 175.985 176.300 -0.002 0.000 0.933 68 R CA 0.290 56.393 56.100 0.005 0.000 1.171 68 R CB 0.060 30.376 30.300 0.027 0.000 1.612 68 R HN 0.162 nan 8.270 nan 0.000 0.546 69 T N 3.047 117.589 114.554 -0.020 0.000 3.053 69 T HA 0.351 4.693 4.350 -0.012 0.000 0.363 69 T C -2.641 172.011 174.700 -0.080 0.000 1.239 69 T CA -1.510 60.564 62.100 -0.044 0.000 1.071 69 T CB 1.627 70.468 68.868 -0.045 0.000 1.089 69 T HN -0.005 nan 8.240 nan 0.000 0.527 70 P HA 0.242 nan 4.420 nan 0.000 0.260 70 P C 1.104 178.327 177.300 -0.129 0.000 1.185 70 P CA 1.019 64.068 63.100 -0.085 0.000 0.763 70 P CB 0.238 31.899 31.700 -0.066 0.000 0.776 71 G N 2.022 110.739 108.800 -0.138 0.000 2.157 71 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.248 71 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.248 71 G C 0.522 175.260 174.900 -0.270 0.000 0.979 71 G CA 0.092 45.079 45.100 -0.189 0.000 0.650 71 G HN 0.753 nan 8.290 nan 0.000 0.529 72 S N -0.274 115.286 115.700 -0.235 0.000 2.558 72 S HA 0.300 4.762 4.470 -0.012 0.000 0.291 72 S C 1.786 176.234 174.600 -0.254 0.000 1.306 72 S CA 0.591 58.630 58.200 -0.269 0.000 1.056 72 S CB 0.432 63.534 63.200 -0.163 0.000 0.836 72 S HN 0.416 nan 8.310 nan 0.000 0.504 73 R N 2.431 122.750 120.500 -0.301 0.000 2.265 73 R HA 0.083 4.415 4.340 -0.012 0.000 0.194 73 R C 0.463 176.688 176.300 -0.124 0.000 0.931 73 R CA 0.277 56.256 56.100 -0.202 0.000 1.032 73 R CB -0.675 29.517 30.300 -0.180 0.000 0.980 73 R HN 0.836 nan 8.270 nan 0.000 0.497 74 N N 1.575 120.208 118.700 -0.112 0.000 2.699 74 N HA -0.179 4.553 4.740 -0.012 0.000 0.256 74 N C 0.453 175.963 175.510 0.001 0.000 0.993 74 N CA 0.155 53.182 53.050 -0.038 0.000 0.759 74 N CB -1.170 37.298 38.487 -0.033 0.000 0.906 74 N HN 0.279 nan 8.380 nan 0.000 0.541 75 L N -1.576 119.638 121.223 -0.016 0.000 2.265 75 L HA -0.156 4.177 4.340 -0.012 0.000 0.215 75 L C 1.768 178.756 176.870 0.196 0.000 1.117 75 L CA 1.087 55.958 54.840 0.050 0.000 0.782 75 L CB -0.208 41.788 42.059 -0.104 0.000 0.914 75 L HN 0.496 nan 8.230 nan 0.000 0.441 76 c N -0.253 118.493 118.600 0.243 0.000 2.791 76 c HA 0.140 4.702 4.570 -0.012 0.000 0.270 76 c C 0.857 175.009 174.090 0.104 0.000 1.257 76 c CA -0.665 55.785 56.329 0.203 0.000 1.699 76 c CB -1.876 40.772 42.510 0.230 0.000 1.904 76 c HN 0.598 nan 8.230 nan 0.000 0.603 77 N N 1.729 120.474 118.700 0.075 0.000 2.650 77 N HA -0.190 4.543 4.740 -0.012 0.000 0.272 77 N C -0.554 174.970 175.510 0.024 0.000 1.058 77 N CA 0.894 53.966 53.050 0.037 0.000 0.765 77 N CB -0.801 37.704 38.487 0.031 0.000 0.902 77 N HN 0.791 nan 8.380 nan 0.000 0.551 78 M N -3.122 116.487 119.600 0.015 0.000 2.605 78 M HA 0.544 5.017 4.480 -0.012 0.000 0.281 78 M C -3.214 173.068 176.300 -0.031 0.000 1.166 78 M CA -1.819 53.478 55.300 -0.004 0.000 0.875 78 M CB 2.361 34.963 32.600 0.004 0.000 1.732 78 M HN -0.285 nan 8.290 nan 0.000 0.504 79 P HA 0.217 nan 4.420 nan 0.000 0.275 79 P C 0.195 177.404 177.300 -0.152 0.000 1.228 79 P CA -0.252 62.793 63.100 -0.092 0.000 0.786 79 P CB 1.342 33.000 31.700 -0.070 0.000 0.927 80 c N 1.322 119.745 118.600 -0.295 0.000 2.419 80 c HA -0.114 4.449 4.570 -0.012 0.000 0.283 80 c C 2.929 176.779 174.090 -0.400 0.000 1.373 80 c CA 1.629 57.625 56.329 -0.554 0.000 1.781 80 c CB -1.949 39.725 42.510 -1.394 0.000 1.886 80 c HN 0.704 nan 8.230 nan 0.000 0.520 81 S N 2.009 117.575 115.700 -0.223 0.000 2.419 81 S HA -0.104 4.359 4.470 -0.012 0.000 0.233 81 S C 1.967 176.557 174.600 -0.017 0.000 1.016 81 S CA 1.255 59.421 58.200 -0.057 0.000 0.974 81 S CB -0.516 62.670 63.200 -0.022 0.000 0.786 81 S HN 0.649 nan 8.310 nan 0.000 0.492 82 A N 2.117 124.914 122.820 -0.039 0.000 1.978 82 A HA 0.111 4.423 4.320 -0.012 0.000 0.220 82 A C 2.166 179.754 177.584 0.007 0.000 1.170 82 A CA 1.336 53.365 52.037 -0.013 0.000 0.636 82 A CB -0.836 18.152 19.000 -0.021 0.000 0.810 82 A HN 0.589 nan 8.150 nan 0.000 0.448 83 L N -0.799 120.432 121.223 0.013 0.000 2.552 83 L HA 0.032 4.365 4.340 -0.012 0.000 0.227 83 L C 1.411 178.336 176.870 0.092 0.000 1.146 83 L CA 0.223 55.095 54.840 0.053 0.000 0.858 83 L CB -0.271 41.840 42.059 0.087 0.000 0.969 83 L HN 0.344 nan 8.230 nan 0.000 0.451 84 L N -1.661 119.621 121.223 0.097 0.000 2.607 84 L HA 0.145 4.477 4.340 -0.012 0.000 0.228 84 L C 1.310 178.232 176.870 0.088 0.000 1.123 84 L CA -0.196 54.712 54.840 0.114 0.000 0.890 84 L CB 0.156 42.295 42.059 0.134 0.000 1.103 84 L HN 0.061 nan 8.230 nan 0.000 0.468 85 S N -0.007 115.733 115.700 0.068 0.000 2.584 85 S HA 0.000 4.463 4.470 -0.012 0.000 0.270 85 S C 1.527 176.180 174.600 0.089 0.000 1.346 85 S CA 0.161 58.397 58.200 0.060 0.000 1.018 85 S CB 1.034 64.258 63.200 0.040 0.000 0.899 85 S HN 0.405 nan 8.310 nan 0.000 0.542 86 S N 1.481 117.226 115.700 0.076 0.000 2.481 86 S HA -0.014 4.449 4.470 -0.012 0.000 0.231 86 S C 0.428 175.119 174.600 0.153 0.000 0.996 86 S CA 0.255 58.510 58.200 0.092 0.000 0.942 86 S CB -0.201 63.002 63.200 0.005 0.000 0.768 86 S HN 0.764 nan 8.310 nan 0.000 0.520 87 D N 2.184 122.646 120.400 0.103 0.000 2.347 87 D HA 0.177 4.809 4.640 -0.012 0.000 0.235 87 D C 0.978 177.303 176.300 0.041 0.000 1.149 87 D CA -0.629 53.428 54.000 0.095 0.000 0.850 87 D CB 0.807 41.641 40.800 0.057 0.000 1.061 87 D HN 0.465 nan 8.370 nan 0.000 0.487 88 I N 1.096 121.666 120.570 0.000 0.000 3.605 88 I HA -0.019 4.144 4.170 -0.012 0.000 0.301 88 I C 1.151 177.072 176.117 -0.326 0.000 1.267 88 I CA -0.161 61.043 61.300 -0.161 0.000 1.236 88 I CB -0.228 37.609 38.000 -0.271 0.000 1.010 88 I HN 0.066 nan 8.210 nan 0.000 0.491 89 T N 1.775 116.150 114.554 -0.297 0.000 2.665 89 T HA -0.204 4.139 4.350 -0.012 0.000 0.268 89 T C 2.157 176.733 174.700 -0.207 0.000 1.035 89 T CA 2.040 63.946 62.100 -0.322 0.000 1.151 89 T CB -0.219 68.602 68.868 -0.079 0.000 0.862 89 T HN 0.667 nan 8.240 nan 0.000 0.438 90 A N 1.123 123.871 122.820 -0.119 0.000 1.858 90 A HA -0.090 4.223 4.320 -0.012 0.000 0.216 90 A C 2.655 180.183 177.584 -0.094 0.000 1.190 90 A CA 2.008 53.998 52.037 -0.078 0.000 0.617 90 A CB -1.040 17.938 19.000 -0.037 0.000 0.827 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 S N -0.533 115.106 115.700 -0.102 0.000 2.370 91 S HA -0.151 4.311 4.470 -0.012 0.000 0.226 91 S C 1.902 176.403 174.600 -0.166 0.000 1.033 91 S CA 1.562 59.707 58.200 -0.093 0.000 1.011 91 S CB -0.453 62.697 63.200 -0.084 0.000 0.852 91 S HN 0.349 nan 8.310 nan 0.000 0.457 92 V N 2.317 122.067 119.914 -0.274 0.000 2.427 92 V HA -0.189 3.924 4.120 -0.012 0.000 0.248 92 V C 1.817 177.719 176.094 -0.321 0.000 1.051 92 V CA 1.686 63.762 62.300 -0.372 0.000 1.048 92 V CB -0.920 30.609 31.823 -0.489 0.000 0.666 92 V HN 0.514 nan 8.190 nan 0.000 0.456 93 N N -0.880 117.683 118.700 -0.228 0.000 2.188 93 N HA -0.202 4.530 4.740 -0.012 0.000 0.184 93 N C 1.906 177.340 175.510 -0.127 0.000 1.018 93 N CA 1.479 54.428 53.050 -0.168 0.000 0.858 93 N CB -0.271 38.157 38.487 -0.098 0.000 0.989 93 N HN 0.491 nan 8.380 nan 0.000 0.426 94 c N 0.871 119.414 118.600 -0.095 0.000 2.466 94 c HA 0.136 4.699 4.570 -0.012 0.000 0.278 94 c C 2.894 176.902 174.090 -0.136 0.000 1.288 94 c CA 0.792 57.082 56.329 -0.064 0.000 1.722 94 c CB -1.112 41.394 42.510 -0.008 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.247 123.009 122.820 -0.095 0.000 1.978 95 A HA -0.194 4.119 4.320 -0.012 0.000 0.220 95 A C 2.188 179.770 177.584 -0.004 0.000 1.170 95 A CA 1.797 53.872 52.037 0.063 0.000 0.636 95 A CB -0.570 18.448 19.000 0.030 0.000 0.810 95 A HN 0.766 nan 8.150 nan 0.000 0.448 96 K N -0.202 120.063 120.400 -0.224 0.000 2.097 96 K HA -0.138 4.174 4.320 -0.012 0.000 0.206 96 K C 2.020 178.626 176.600 0.009 0.000 1.049 96 K CA 1.647 57.767 56.287 -0.277 0.000 0.933 96 K CB -0.148 32.023 32.500 -0.548 0.000 0.717 96 K HN 0.467 nan 8.250 nan 0.000 0.442 97 K N 0.584 120.960 120.400 -0.039 0.000 2.057 97 K HA -0.054 4.258 4.320 -0.012 0.000 0.206 97 K C 2.111 178.651 176.600 -0.100 0.000 1.050 97 K CA 1.093 57.389 56.287 0.015 0.000 0.935 97 K CB -0.089 32.456 32.500 0.076 0.000 0.715 97 K HN 0.095 nan 8.250 nan 0.000 0.439 98 I N 0.514 120.832 120.570 -0.420 0.000 2.142 98 I HA -0.246 3.917 4.170 -0.012 0.000 0.240 98 I C 2.337 178.310 176.117 -0.240 0.000 1.078 98 I CA 0.901 61.755 61.300 -0.743 0.000 1.343 98 I CB -0.307 36.997 38.000 -1.161 0.000 1.046 98 I HN -0.038 nan 8.210 nan 0.000 0.405 99 V N 0.078 120.023 119.914 0.052 0.000 2.720 99 V HA -0.215 3.898 4.120 -0.012 0.000 0.256 99 V C 2.129 178.321 176.094 0.164 0.000 1.082 99 V CA 2.109 64.521 62.300 0.187 0.000 1.101 99 V CB -0.128 31.963 31.823 0.447 0.000 0.693 99 V HN 0.383 nan 8.190 nan 0.000 0.479 100 S N -0.789 115.009 115.700 0.163 0.000 2.575 100 S HA -0.022 4.441 4.470 -0.012 0.000 0.215 100 S C 1.348 176.006 174.600 0.098 0.000 0.966 100 S CA 0.598 58.886 58.200 0.146 0.000 0.911 100 S CB -0.083 63.222 63.200 0.175 0.000 0.780 100 S HN 0.726 nan 8.310 nan 0.000 0.514 101 D N 1.044 121.491 120.400 0.078 0.000 2.378 101 D HA 0.067 4.699 4.640 -0.012 0.000 0.222 101 D C 1.466 177.791 176.300 0.043 0.000 0.980 101 D CA 1.140 55.192 54.000 0.085 0.000 0.907 101 D CB -0.172 40.709 40.800 0.135 0.000 0.899 101 D HN 0.457 nan 8.370 nan 0.000 0.527 102 G N -0.271 108.552 108.800 0.039 0.000 2.352 102 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.204 102 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.204 102 G C 0.895 175.811 174.900 0.026 0.000 1.004 102 G CA 0.094 45.210 45.100 0.028 0.000 0.648 102 G HN 0.342 nan 8.290 nan 0.000 0.491 103 N N 1.091 119.798 118.700 0.012 0.000 2.187 103 N HA 0.466 5.198 4.740 -0.012 0.000 0.212 103 N C 1.410 176.939 175.510 0.031 0.000 1.152 103 N CA 1.257 54.318 53.050 0.018 0.000 0.872 103 N CB 0.971 39.451 38.487 -0.011 0.000 1.025 103 N HN 1.277 nan 8.380 nan 0.000 0.514 104 G N 1.632 110.455 108.800 0.037 0.000 2.582 104 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.288 104 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.288 104 G C 0.767 175.552 174.900 -0.192 0.000 1.247 104 G CA 0.352 45.466 45.100 0.023 0.000 0.972 104 G HN 0.210 nan 8.290 nan 0.000 0.557 105 M N 1.554 120.797 119.600 -0.595 0.000 2.659 105 M HA 0.037 4.509 4.480 -0.012 0.000 0.243 105 M C 1.959 178.153 176.300 -0.177 0.000 1.111 105 M CA 0.450 55.259 55.300 -0.819 0.000 1.070 105 M CB -0.337 30.825 32.600 -2.397 0.000 1.525 105 M HN 0.467 nan 8.290 nan 0.000 0.517 106 N N 0.974 119.719 118.700 0.074 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.012 0.000 0.185 106 N C 1.587 177.164 175.510 0.113 0.000 1.068 106 N CA 0.919 54.138 53.050 0.281 0.000 0.911 106 N CB -0.004 38.617 38.487 0.224 0.000 0.961 106 N HN 0.344 nan 8.380 nan 0.000 0.446 107 A N 0.230 123.016 122.820 -0.057 0.000 2.019 107 A HA -0.104 4.208 4.320 -0.012 0.000 0.219 107 A C 0.685 178.075 177.584 -0.324 0.000 1.164 107 A CA 0.563 52.422 52.037 -0.296 0.000 0.644 107 A CB -0.187 18.423 19.000 -0.650 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N -0.228 121.061 121.300 -0.020 0.000 2.291 108 W HA 0.361 5.014 4.660 -0.012 0.000 0.312 108 W C 1.061 177.650 176.519 0.116 0.000 1.061 108 W CA -0.784 56.580 57.345 0.031 0.000 1.296 108 W CB 1.217 30.670 29.460 -0.011 0.000 1.223 108 W HN 0.032 nan 8.180 nan 0.000 0.421 109 V N 4.852 124.902 119.914 0.227 0.000 2.392 109 V HA -0.304 3.808 4.120 -0.012 0.000 0.249 109 V C 2.001 178.186 176.094 0.152 0.000 1.059 109 V CA 2.987 65.381 62.300 0.157 0.000 1.051 109 V CB -0.310 31.569 31.823 0.093 0.000 0.658 109 V HN 0.614 nan 8.190 nan 0.000 0.455 110 A N -1.367 121.567 122.820 0.190 0.000 1.969 110 A HA -0.225 4.087 4.320 -0.012 0.000 0.218 110 A C 1.904 179.577 177.584 0.148 0.000 1.169 110 A CA 1.669 53.788 52.037 0.137 0.000 0.635 110 A CB -0.932 18.176 19.000 0.178 0.000 0.810 110 A HN 0.857 nan 8.150 nan 0.000 0.445 111 W N 0.661 122.002 121.300 0.069 0.000 2.378 111 W HA -0.142 4.510 4.660 -0.013 0.000 0.313 111 W C 2.395 178.924 176.519 0.017 0.000 1.197 111 W CA 1.947 59.300 57.345 0.012 0.000 1.304 111 W CB -0.272 29.157 29.460 -0.051 0.000 1.148 111 W HN 0.259 nan 8.180 nan 0.000 0.494 112 R N 0.225 120.780 120.500 0.092 0.000 2.083 112 R HA -0.207 4.125 4.340 -0.012 0.000 0.237 112 R C 1.676 177.840 176.300 -0.226 0.000 1.137 112 R CA 1.992 58.014 56.100 -0.130 0.000 0.951 112 R CB -0.700 29.674 30.300 0.124 0.000 0.851 112 R HN 0.207 nan 8.270 nan 0.000 0.434 113 N N -0.066 118.558 118.700 -0.128 0.000 2.415 113 N HA -0.025 4.707 4.740 -0.012 0.000 0.176 113 N C 0.930 176.318 175.510 -0.202 0.000 1.042 113 N CA 0.844 53.809 53.050 -0.141 0.000 0.902 113 N CB 0.276 38.709 38.487 -0.090 0.000 0.986 113 N HN 0.311 nan 8.380 nan 0.000 0.447 114 R N -1.762 118.594 120.500 -0.240 0.000 2.517 114 R HA 0.329 4.662 4.340 -0.012 0.000 0.265 114 R C 0.890 177.088 176.300 -0.170 0.000 0.921 114 R CA 0.016 55.938 56.100 -0.298 0.000 1.054 114 R CB 0.477 30.411 30.300 -0.609 0.000 1.340 114 R HN 0.108 nan 8.270 nan 0.000 0.551 115 c N 0.593 119.042 118.600 -0.251 0.000 2.378 115 c HA 0.191 4.754 4.570 -0.012 0.000 0.389 115 c C 1.020 174.834 174.090 -0.460 0.000 1.394 115 c CA -0.425 55.765 56.329 -0.231 0.000 2.275 115 c CB 0.085 42.462 42.510 -0.221 0.000 2.567 115 c HN 0.264 nan 8.230 nan 0.000 0.556 116 K N 1.241 121.049 120.400 -0.987 0.000 2.504 116 K HA 0.257 4.569 4.320 -0.012 0.000 0.278 116 K C 1.192 177.575 176.600 -0.360 0.000 1.025 116 K CA 1.296 57.033 56.287 -0.917 0.000 1.093 116 K CB -0.211 31.634 32.500 -1.092 0.000 0.873 116 K HN 0.678 nan 8.250 nan 0.000 0.483 117 G N 2.480 111.170 108.800 -0.185 0.000 2.184 117 G HA2 -0.321 3.631 3.960 -0.012 0.000 0.264 117 G HA3 -0.321 3.631 3.960 -0.012 0.000 0.264 117 G C 0.220 175.094 174.900 -0.044 0.000 0.975 117 G CA 0.836 45.887 45.100 -0.083 0.000 0.642 117 G HN 0.847 nan 8.290 nan 0.000 0.536 118 T N -2.260 112.275 114.554 -0.033 0.000 2.912 118 T HA 0.526 4.868 4.350 -0.012 0.000 0.280 118 T C -0.024 174.713 174.700 0.061 0.000 0.989 118 T CA 0.205 62.317 62.100 0.019 0.000 0.995 118 T CB 1.916 70.817 68.868 0.054 0.000 1.077 118 T HN 0.079 nan 8.240 nan 0.000 0.531 119 D N 1.125 121.559 120.400 0.056 0.000 2.498 119 D HA 0.130 4.763 4.640 -0.012 0.000 0.229 119 D C 1.595 177.960 176.300 0.110 0.000 1.188 119 D CA -0.327 53.708 54.000 0.058 0.000 1.028 119 D CB -0.356 40.453 40.800 0.015 0.000 1.087 119 D HN 0.514 nan 8.370 nan 0.000 0.510 120 V N 1.212 121.239 119.914 0.189 0.000 2.867 120 V HA -0.254 3.858 4.120 -0.012 0.000 0.260 120 V C 1.774 178.045 176.094 0.295 0.000 1.099 120 V CA 1.223 63.729 62.300 0.344 0.000 1.122 120 V CB -0.854 31.168 31.823 0.331 0.000 0.708 120 V HN 0.285 nan 8.190 nan 0.000 0.490 121 Q N 1.564 121.459 119.800 0.160 0.000 2.226 121 Q HA 0.038 4.371 4.340 -0.012 0.000 0.204 121 Q C 2.400 178.439 176.000 0.066 0.000 0.975 121 Q CA 1.911 57.784 55.803 0.116 0.000 0.866 121 Q CB -0.729 28.052 28.738 0.072 0.000 0.915 121 Q HN 0.760 nan 8.270 nan 0.000 0.440 122 A N -0.366 122.439 122.820 -0.025 0.000 2.024 122 A HA -0.178 4.135 4.320 -0.012 0.000 0.220 122 A C 1.431 178.891 177.584 -0.207 0.000 1.164 122 A CA 1.044 52.984 52.037 -0.162 0.000 0.643 122 A CB -0.915 17.910 19.000 -0.291 0.000 0.806 122 A HN 0.582 nan 8.150 nan 0.000 0.451 123 W N 0.117 121.454 121.300 0.063 0.000 2.465 123 W HA 0.006 4.658 4.660 -0.014 0.000 0.268 123 W C 1.747 178.297 176.519 0.052 0.000 1.242 123 W CA 1.005 58.390 57.345 0.068 0.000 1.248 123 W CB -0.126 29.384 29.460 0.083 0.000 1.118 123 W HN 0.515 nan 8.180 nan 0.000 0.587 124 I N -2.077 118.625 120.570 0.220 0.000 4.018 124 I HA 0.317 4.480 4.170 -0.012 0.000 0.337 124 I C 1.108 177.272 176.117 0.078 0.000 1.327 124 I CA -0.563 60.823 61.300 0.145 0.000 1.100 124 I CB -0.381 37.700 38.000 0.135 0.000 1.025 124 I HN -0.313 nan 8.210 nan 0.000 0.396 125 R N 2.152 122.679 120.500 0.046 0.000 2.640 125 R HA 0.264 4.597 4.340 -0.012 0.000 0.270 125 R C 1.333 177.641 176.300 0.014 0.000 1.024 125 R CA 1.531 57.639 56.100 0.014 0.000 1.085 125 R CB 0.280 30.567 30.300 -0.022 0.000 0.963 125 R HN 0.555 nan 8.270 nan 0.000 0.426 126 G N 2.434 111.240 108.800 0.011 0.000 2.184 126 G HA2 -0.316 3.636 3.960 -0.012 0.000 0.264 126 G HA3 -0.316 3.636 3.960 -0.012 0.000 0.264 126 G C 0.014 174.922 174.900 0.015 0.000 0.975 126 G CA 0.252 45.358 45.100 0.010 0.000 0.642 126 G HN 0.683 nan 8.290 nan 0.000 0.536 127 c N 0.352 118.966 118.600 0.022 0.000 2.466 127 c HA 0.667 5.230 4.570 -0.012 0.000 0.379 127 c C 1.109 175.210 174.090 0.017 0.000 1.251 127 c CA -0.751 55.591 56.329 0.021 0.000 2.263 127 c CB 1.022 43.550 42.510 0.029 0.000 2.511 127 c HN 0.562 nan 8.230 nan 0.000 0.573 128 R N 2.429 122.937 120.500 0.012 0.000 2.248 128 R HA 0.558 4.890 4.340 -0.012 0.000 0.337 128 R C -0.774 175.532 176.300 0.010 0.000 1.106 128 R CA -0.009 56.097 56.100 0.010 0.000 0.959 128 R CB -0.143 30.160 30.300 0.006 0.000 1.075 128 R HN 0.730 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502