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 1g7l_1_C 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 0.000 176.579 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 2 V N 5.364 125.249 119.914 -0.048 0.000 2.333 2 V HA 0.412 4.573 4.120 0.067 0.000 0.274 2 V C -0.265 175.839 176.094 0.016 0.000 1.028 2 V CA -0.507 61.829 62.300 0.060 0.000 0.851 2 V CB 0.195 32.057 31.823 0.065 0.000 1.000 2 V HN 0.562 nan 8.190 nan 0.000 0.456 3 F N 2.584 122.549 119.950 0.024 0.000 2.410 3 F HA 0.575 5.145 4.527 0.070 0.000 0.334 3 F C 1.309 177.025 175.800 -0.141 0.000 1.134 3 F CA 0.533 58.478 58.000 -0.092 0.000 1.227 3 F CB 0.900 39.776 39.000 -0.207 0.000 1.194 3 F HN 0.544 nan 8.300 nan 0.000 0.571 4 G N 1.282 110.116 108.800 0.056 0.000 2.504 4 G HA2 0.305 4.306 3.960 0.067 0.000 0.288 4 G HA3 0.305 4.306 3.960 0.067 0.000 0.288 4 G C 0.700 175.465 174.900 -0.225 0.000 1.182 4 G CA -0.752 44.340 45.100 -0.012 0.000 0.894 4 G HN 0.804 nan 8.290 nan 0.000 0.521 5 R N -0.864 119.501 120.500 -0.225 0.000 2.092 5 R HA -0.062 4.318 4.340 0.067 0.000 0.231 5 R C 1.975 178.178 176.300 -0.162 0.000 1.119 5 R CA 1.657 57.552 56.100 -0.342 0.000 0.970 5 R CB -0.994 29.367 30.300 0.103 0.000 0.864 5 R HN 0.402 nan 8.270 nan 0.000 0.440 6 c N 1.279 119.853 118.600 -0.044 0.000 2.466 6 c HA -0.009 4.602 4.570 0.067 0.000 0.278 6 c C 2.611 176.689 174.090 -0.020 0.000 1.288 6 c CA 0.815 57.138 56.329 -0.010 0.000 1.722 6 c CB -0.682 41.838 42.510 0.017 0.000 2.017 6 c HN 0.648 nan 8.230 nan 0.000 0.488 7 E N 0.612 120.815 120.200 0.005 0.000 2.058 7 E HA -0.248 4.142 4.350 0.067 0.000 0.194 7 E C 2.036 178.663 176.600 0.045 0.000 0.997 7 E CA 1.190 57.642 56.400 0.087 0.000 0.801 7 E CB -0.178 29.627 29.700 0.175 0.000 0.746 7 E HN 0.494 nan 8.360 nan 0.000 0.450 8 L N 0.722 121.863 121.223 -0.137 0.000 2.056 8 L HA -0.029 4.351 4.340 0.067 0.000 0.207 8 L C 2.227 178.900 176.870 -0.329 0.000 1.078 8 L CA 2.079 56.608 54.840 -0.519 0.000 0.749 8 L CB -0.729 40.882 42.059 -0.747 0.000 0.901 8 L HN 0.157 nan 8.230 nan 0.000 0.433 9 A N -0.342 122.362 122.820 -0.192 0.000 1.902 9 A HA -0.124 4.237 4.320 0.067 0.000 0.217 9 A C 2.456 180.002 177.584 -0.064 0.000 1.181 9 A CA 1.887 53.870 52.037 -0.090 0.000 0.623 9 A CB -1.191 17.800 19.000 -0.015 0.000 0.818 9 A HN 0.566 nan 8.150 nan 0.000 0.443 10 A N -0.284 122.510 122.820 -0.044 0.000 1.933 10 A HA 0.181 4.541 4.320 0.067 0.000 0.218 10 A C 2.485 180.060 177.584 -0.015 0.000 1.175 10 A CA 2.047 54.076 52.037 -0.013 0.000 0.628 10 A CB -0.929 18.077 19.000 0.010 0.000 0.814 10 A HN 1.018 nan 8.150 nan 0.000 0.444 11 A N -0.403 122.387 122.820 -0.051 0.000 1.873 11 A HA -0.090 4.270 4.320 0.067 0.000 0.215 11 A C 2.261 179.812 177.584 -0.054 0.000 1.186 11 A CA 1.741 53.757 52.037 -0.035 0.000 0.616 11 A CB -0.555 18.350 19.000 -0.157 0.000 0.823 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.709 118.779 119.600 -0.186 0.000 2.108 12 M HA -0.176 4.344 4.480 0.067 0.000 0.261 12 M C 2.289 178.511 176.300 -0.130 0.000 1.066 12 M CA 2.106 57.277 55.300 -0.215 0.000 1.107 12 M CB -0.370 32.090 32.600 -0.232 0.000 1.356 12 M HN 0.490 nan 8.290 nan 0.000 0.406 13 K N 0.644 121.001 120.400 -0.072 0.000 2.026 13 K HA -0.169 4.191 4.320 0.067 0.000 0.208 13 K C 2.030 178.614 176.600 -0.027 0.000 1.048 13 K CA 1.546 57.807 56.287 -0.043 0.000 0.929 13 K CB -0.018 32.475 32.500 -0.011 0.000 0.713 13 K HN 0.153 nan 8.250 nan 0.000 0.439 14 R N -0.566 119.938 120.500 0.005 0.000 2.127 14 R HA -0.126 4.255 4.340 0.067 0.000 0.238 14 R C 1.322 177.578 176.300 -0.073 0.000 1.134 14 R CA 1.571 57.662 56.100 -0.016 0.000 0.975 14 R CB -0.211 30.094 30.300 0.009 0.000 0.865 14 R HN 0.352 nan 8.270 nan 0.000 0.447 15 H N -1.314 117.674 119.070 -0.138 0.000 2.555 15 H HA 0.225 4.820 4.556 0.064 0.000 0.283 15 H C 0.802 176.000 175.328 -0.217 0.000 1.037 15 H CA 0.561 56.508 56.048 -0.169 0.000 1.169 15 H CB 0.486 30.129 29.762 -0.198 0.000 1.375 15 H HN 0.383 nan 8.280 nan 0.000 0.582 16 G N 0.480 109.221 108.800 -0.100 0.000 2.176 16 G HA2 -0.285 3.716 3.960 0.067 0.000 0.252 16 G HA3 -0.285 3.716 3.960 0.067 0.000 0.252 16 G C 0.849 175.614 174.900 -0.225 0.000 1.024 16 G CA 0.477 45.501 45.100 -0.127 0.000 0.755 16 G HN 0.487 nan 8.290 nan 0.000 0.507 17 L N -0.343 120.680 121.223 -0.334 0.000 2.477 17 L HA 0.193 4.573 4.340 0.067 0.000 0.220 17 L C 1.238 177.947 176.870 -0.269 0.000 1.106 17 L CA 0.087 54.557 54.840 -0.616 0.000 0.851 17 L CB 0.107 41.505 42.059 -1.100 0.000 0.994 17 L HN 0.242 nan 8.230 nan 0.000 0.462 18 D N 1.236 121.595 120.400 -0.068 0.000 2.389 18 D HA -0.072 4.608 4.640 0.067 0.000 0.263 18 D C 0.669 177.061 176.300 0.152 0.000 1.255 18 D CA 0.502 54.554 54.000 0.087 0.000 0.914 18 D CB 0.135 40.972 40.800 0.061 0.000 1.116 18 D HN 0.077 nan 8.370 nan 0.000 0.502 19 N N 2.716 121.575 118.700 0.264 0.000 2.776 19 N HA -0.293 4.488 4.740 0.067 0.000 0.250 19 N C -1.210 174.451 175.510 0.252 0.000 1.112 19 N CA 0.360 53.554 53.050 0.240 0.000 0.733 19 N CB -1.986 36.581 38.487 0.134 0.000 1.097 19 N HN 0.477 nan 8.380 nan 0.000 0.558 20 Y N 1.892 122.317 120.300 0.209 0.000 2.465 20 Y HA 0.268 4.851 4.550 0.055 0.000 0.331 20 Y C 0.950 177.045 175.900 0.326 0.000 1.102 20 Y CA 0.143 58.337 58.100 0.157 0.000 1.358 20 Y CB 0.465 38.900 38.460 -0.043 0.000 1.213 20 Y HN 0.179 nan 8.280 nan 0.000 0.525 21 R N 3.895 124.179 120.500 -0.361 0.000 3.627 21 R HA -0.209 4.171 4.340 0.067 0.000 0.281 21 R C 1.017 177.256 176.300 -0.101 0.000 1.140 21 R CA 0.978 56.942 56.100 -0.227 0.000 0.761 21 R CB -2.373 27.855 30.300 -0.120 0.000 1.181 21 R HN 1.502 nan 8.270 nan 0.000 0.472 22 G N -1.472 107.305 108.800 -0.037 0.000 2.162 22 G HA2 -0.385 3.615 3.960 0.067 0.000 0.260 22 G HA3 -0.385 3.615 3.960 0.067 0.000 0.260 22 G C -0.208 174.654 174.900 -0.062 0.000 0.976 22 G CA 0.559 45.617 45.100 -0.070 0.000 0.655 22 G HN 0.397 nan 8.290 nan 0.000 0.533 23 Y N 2.340 122.740 120.300 0.167 0.000 2.425 23 Y HA 0.489 5.070 4.550 0.053 0.000 0.347 23 Y C 1.344 177.419 175.900 0.291 0.000 0.976 23 Y CA -0.308 57.895 58.100 0.171 0.000 1.190 23 Y CB 0.909 39.426 38.460 0.095 0.000 1.136 23 Y HN 0.407 nan 8.280 nan 0.000 0.517 24 S N 2.796 118.689 115.700 0.323 0.000 2.566 24 S HA -0.078 4.432 4.470 0.067 0.000 0.280 24 S C 1.267 176.091 174.600 0.374 0.000 1.343 24 S CA -0.716 57.655 58.200 0.285 0.000 1.036 24 S CB 0.658 63.978 63.200 0.199 0.000 0.866 24 S HN 0.784 nan 8.310 nan 0.000 0.526 25 L N 3.564 124.991 121.223 0.340 0.000 2.081 25 L HA 0.028 4.409 4.340 0.067 0.000 0.212 25 L C 2.436 179.515 176.870 0.349 0.000 1.080 25 L CA 2.537 57.606 54.840 0.382 0.000 0.754 25 L CB -1.499 40.684 42.059 0.206 0.000 0.893 25 L HN 1.011 nan 8.230 nan 0.000 0.433 26 G N -0.853 108.107 108.800 0.267 0.000 2.450 26 G HA2 -0.327 3.674 3.960 0.067 0.000 0.220 26 G HA3 -0.327 3.674 3.960 0.067 0.000 0.220 26 G C 1.477 176.517 174.900 0.233 0.000 1.130 26 G CA 0.876 46.141 45.100 0.274 0.000 0.760 26 G HN 0.507 nan 8.290 nan 0.000 0.557 27 N N 0.358 119.154 118.700 0.160 0.000 2.104 27 N HA -0.129 4.652 4.740 0.067 0.000 0.190 27 N C 1.965 177.335 175.510 -0.233 0.000 1.024 27 N CA 1.410 54.484 53.050 0.041 0.000 0.853 27 N CB -0.319 38.079 38.487 -0.149 0.000 1.008 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.065 122.319 121.300 -0.077 0.000 2.388 28 W HA 0.005 4.696 4.660 0.052 0.000 0.294 28 W C 2.350 178.756 176.519 -0.188 0.000 1.212 28 W CA -0.026 57.176 57.345 -0.238 0.000 1.271 28 W CB -0.862 28.454 29.460 -0.239 0.000 1.126 28 W HN -0.199 nan 8.180 nan 0.000 0.535 29 V N -0.368 119.607 119.914 0.102 0.000 2.358 29 V HA -0.309 3.852 4.120 0.067 0.000 0.246 29 V C 2.197 178.236 176.094 -0.092 0.000 1.047 29 V CA 1.729 64.057 62.300 0.046 0.000 1.035 29 V CB -1.164 30.714 31.823 0.091 0.000 0.658 29 V HN 0.417 nan 8.190 nan 0.000 0.452 30 c N 0.410 118.878 118.600 -0.220 0.000 2.429 30 c HA -0.089 4.521 4.570 0.067 0.000 0.277 30 c C 3.080 177.075 174.090 -0.157 0.000 1.262 30 c CA 0.863 56.913 56.329 -0.465 0.000 1.733 30 c CB -1.177 41.284 42.510 -0.082 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.291 123.068 122.820 -0.073 0.000 1.902 31 A HA 0.097 4.457 4.320 0.067 0.000 0.217 31 A C 2.468 179.950 177.584 -0.171 0.000 1.181 31 A CA 2.199 54.173 52.037 -0.106 0.000 0.623 31 A CB -1.145 17.611 19.000 -0.406 0.000 0.818 31 A HN 0.803 nan 8.150 nan 0.000 0.443 32 A N 0.007 122.725 122.820 -0.170 0.000 1.902 32 A HA -0.161 4.199 4.320 0.067 0.000 0.217 32 A C 2.061 179.468 177.584 -0.294 0.000 1.181 32 A CA 2.430 54.407 52.037 -0.100 0.000 0.623 32 A CB -0.453 18.609 19.000 0.103 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.443 33 K N -0.320 119.704 120.400 -0.628 0.000 2.001 33 K HA -0.139 4.222 4.320 0.067 0.000 0.214 33 K C 1.387 177.495 176.600 -0.820 0.000 1.050 33 K CA 2.164 57.663 56.287 -1.314 0.000 0.934 33 K CB -0.782 30.736 32.500 -1.636 0.000 0.718 33 K HN 0.402 nan 8.250 nan 0.000 0.443 34 F N 0.847 120.548 119.950 -0.415 0.000 2.456 34 F HA 0.031 4.597 4.527 0.066 0.000 0.298 34 F C 2.190 177.901 175.800 -0.148 0.000 1.104 34 F CA 0.635 58.495 58.000 -0.234 0.000 1.435 34 F CB 0.124 39.027 39.000 -0.162 0.000 1.078 34 F HN 0.112 nan 8.300 nan 0.000 0.546 35 E N -0.387 119.818 120.200 0.008 0.000 2.075 35 E HA -0.046 4.344 4.350 0.067 0.000 0.190 35 E C 2.017 178.613 176.600 -0.006 0.000 0.969 35 E CA 1.549 57.972 56.400 0.038 0.000 0.815 35 E CB -0.284 29.449 29.700 0.056 0.000 0.776 35 E HN 0.351 nan 8.360 nan 0.000 0.457 36 S N -0.754 114.907 115.700 -0.065 0.000 2.733 36 S HA 0.096 4.607 4.470 0.067 0.000 0.247 36 S C 0.510 175.047 174.600 -0.104 0.000 1.043 36 S CA 0.077 58.251 58.200 -0.042 0.000 1.066 36 S CB -0.118 63.094 63.200 0.021 0.000 1.045 36 S HN 0.298 nan 8.310 nan 0.000 0.586 37 N N 1.121 119.652 118.700 -0.281 0.000 2.735 37 N HA -0.231 4.549 4.740 0.067 0.000 0.248 37 N C -0.436 174.912 175.510 -0.271 0.000 1.083 37 N CA 0.714 53.502 53.050 -0.437 0.000 0.703 37 N CB -1.520 36.825 38.487 -0.237 0.000 1.005 37 N HN 0.688 nan 8.380 nan 0.000 0.550 38 F N -3.891 116.018 119.950 -0.068 0.000 2.914 38 F HA -0.298 4.268 4.527 0.065 0.000 0.304 38 F C 0.682 176.537 175.800 0.092 0.000 0.712 38 F CA 0.298 58.302 58.000 0.008 0.000 1.211 38 F CB -1.590 37.431 39.000 0.035 0.000 1.515 38 F HN 0.291 nan 8.300 nan 0.000 0.350 39 N N 1.659 120.473 118.700 0.191 0.000 2.414 39 N HA 0.140 4.920 4.740 0.067 0.000 0.256 39 N C 1.076 176.676 175.510 0.149 0.000 1.029 39 N CA 0.740 53.880 53.050 0.149 0.000 0.948 39 N CB 1.344 39.878 38.487 0.078 0.000 1.102 39 N HN 0.209 nan 8.380 nan 0.000 0.496 40 T N 0.569 115.229 114.554 0.176 0.000 3.051 40 T HA -0.083 4.307 4.350 0.067 0.000 0.269 40 T C 0.853 175.623 174.700 0.118 0.000 1.127 40 T CA 1.030 63.226 62.100 0.161 0.000 1.107 40 T CB 0.051 69.029 68.868 0.183 0.000 0.898 40 T HN 0.477 nan 8.240 nan 0.000 0.517 41 Q N 0.600 120.458 119.800 0.097 0.000 2.282 41 Q HA 0.469 4.849 4.340 0.067 0.000 0.206 41 Q C 0.948 176.999 176.000 0.085 0.000 0.878 41 Q CA 0.110 55.966 55.803 0.089 0.000 0.944 41 Q CB 0.193 28.971 28.738 0.066 0.000 1.100 41 Q HN 0.698 nan 8.270 nan 0.000 0.509 42 A N 1.643 124.508 122.820 0.075 0.000 2.567 42 A HA 0.242 4.602 4.320 0.067 0.000 0.240 42 A C 0.011 177.616 177.584 0.035 0.000 1.053 42 A CA 0.767 52.832 52.037 0.047 0.000 0.755 42 A CB 0.163 19.187 19.000 0.040 0.000 0.978 42 A HN 0.090 nan 8.150 nan 0.000 0.507 43 T N 3.120 117.666 114.554 -0.013 0.000 2.916 43 T HA 0.609 4.999 4.350 0.067 0.000 0.305 43 T C -1.046 173.579 174.700 -0.125 0.000 1.119 43 T CA -0.758 61.273 62.100 -0.114 0.000 1.008 43 T CB 1.247 70.071 68.868 -0.073 0.000 1.129 43 T HN 0.705 nan 8.240 nan 0.000 0.480 44 N N 1.294 119.871 118.700 -0.204 0.000 2.578 44 N HA 0.447 5.227 4.740 0.067 0.000 0.282 44 N C -0.404 175.025 175.510 -0.135 0.000 1.119 44 N CA -0.645 52.332 53.050 -0.122 0.000 0.948 44 N CB 1.628 40.077 38.487 -0.064 0.000 1.546 44 N HN 0.739 nan 8.380 nan 0.000 0.525 45 R N 1.421 121.870 120.500 -0.086 0.000 2.357 45 R HA 0.508 4.888 4.340 0.067 0.000 0.296 45 R C 0.145 176.431 176.300 -0.024 0.000 1.052 45 R CA -0.358 55.709 56.100 -0.055 0.000 0.988 45 R CB 0.097 30.380 30.300 -0.028 0.000 1.025 45 R HN 0.570 nan 8.270 nan 0.000 0.469 46 N N 0.077 118.773 118.700 -0.006 0.000 2.518 46 N HA 0.288 5.068 4.740 0.067 0.000 0.284 46 N C 0.793 176.312 175.510 0.015 0.000 1.230 46 N CA -0.354 52.702 53.050 0.009 0.000 0.941 46 N CB 1.523 40.024 38.487 0.023 0.000 1.219 46 N HN 0.567 nan 8.380 nan 0.000 0.560 47 T N 0.349 114.914 114.554 0.018 0.000 2.635 47 T HA -0.138 4.252 4.350 0.067 0.000 0.267 47 T C 0.398 175.111 174.700 0.021 0.000 1.040 47 T CA 1.325 63.435 62.100 0.018 0.000 1.156 47 T CB -0.481 68.397 68.868 0.018 0.000 0.863 47 T HN 0.624 nan 8.240 nan 0.000 0.430 48 D N 0.715 121.133 120.400 0.029 0.000 2.361 48 D HA 0.133 4.814 4.640 0.067 0.000 0.239 48 D C 1.399 177.718 176.300 0.031 0.000 1.200 48 D CA -0.004 54.015 54.000 0.032 0.000 0.915 48 D CB 0.571 41.399 40.800 0.046 0.000 1.170 48 D HN 0.266 nan 8.370 nan 0.000 0.444 49 G N 0.101 108.918 108.800 0.028 0.000 2.615 49 G HA2 -0.133 3.867 3.960 0.067 0.000 0.213 49 G HA3 -0.133 3.867 3.960 0.067 0.000 0.213 49 G C 0.515 175.443 174.900 0.046 0.000 1.135 49 G CA 0.037 45.155 45.100 0.030 0.000 0.772 49 G HN 0.349 nan 8.290 nan 0.000 0.542 50 S N -0.205 115.527 115.700 0.053 0.000 2.576 50 S HA 0.481 4.991 4.470 0.067 0.000 0.276 50 S C 0.189 174.817 174.600 0.046 0.000 1.339 50 S CA 0.025 58.270 58.200 0.075 0.000 1.039 50 S CB 1.281 64.538 63.200 0.095 0.000 0.902 50 S HN 0.206 nan 8.310 nan 0.000 0.516 51 T N 2.555 117.140 114.554 0.051 0.000 2.916 51 T HA 0.369 4.759 4.350 0.067 0.000 0.298 51 T C -1.466 173.089 174.700 -0.242 0.000 1.031 51 T CA -0.877 61.135 62.100 -0.148 0.000 0.993 51 T CB 1.330 70.066 68.868 -0.221 0.000 1.045 51 T HN 0.414 nan 8.240 nan 0.000 0.454 52 D N 1.765 121.967 120.400 -0.331 0.000 2.217 52 D HA 0.448 5.128 4.640 0.067 0.000 0.243 52 D C -0.891 175.200 176.300 -0.348 0.000 1.054 52 D CA -0.113 53.795 54.000 -0.154 0.000 0.838 52 D CB 1.291 42.090 40.800 -0.000 0.000 1.162 52 D HN 0.451 nan 8.370 nan 0.000 0.472 53 Y N 0.135 120.499 120.300 0.106 0.000 2.446 53 Y HA 0.550 5.139 4.550 0.065 0.000 0.345 53 Y C 1.104 177.061 175.900 0.095 0.000 0.984 53 Y CA -0.644 57.510 58.100 0.091 0.000 1.058 53 Y CB 2.295 40.804 38.460 0.082 0.000 1.220 53 Y HN 0.628 nan 8.280 nan 0.000 0.455 54 G N 1.386 110.323 108.800 0.229 0.000 2.757 54 G HA2 -0.262 3.738 3.960 0.067 0.000 0.638 54 G HA3 -0.262 3.738 3.960 0.067 0.000 0.638 54 G C 0.268 175.240 174.900 0.121 0.000 1.344 54 G CA -0.228 44.970 45.100 0.163 0.000 0.855 54 G HN 0.840 nan 8.290 nan 0.000 0.537 55 I N -0.315 120.313 120.570 0.097 0.000 2.315 55 I HA -0.054 4.156 4.170 0.067 0.000 0.251 55 I C 2.026 178.164 176.117 0.034 0.000 1.125 55 I CA 2.077 63.418 61.300 0.067 0.000 1.392 55 I CB -0.128 37.886 38.000 0.023 0.000 1.065 55 I HN 0.427 nan 8.210 nan 0.000 0.424 56 L N 0.525 121.785 121.223 0.062 0.000 2.857 56 L HA 0.222 4.602 4.340 0.067 0.000 0.249 56 L C 0.073 177.121 176.870 0.296 0.000 1.172 56 L CA -0.171 54.719 54.840 0.085 0.000 0.980 56 L CB -0.033 42.058 42.059 0.053 0.000 1.299 56 L HN 0.184 nan 8.230 nan 0.000 0.535 57 Q N 1.471 121.400 119.800 0.216 0.000 2.443 57 Q HA -0.198 4.182 4.340 0.067 0.000 0.337 57 Q C -0.169 175.989 176.000 0.264 0.000 1.401 57 Q CA 0.821 56.754 55.803 0.217 0.000 0.943 57 Q CB -1.345 27.508 28.738 0.191 0.000 1.177 57 Q HN 0.320 nan 8.270 nan 0.000 0.394 58 I N 0.916 121.654 120.570 0.279 0.000 2.556 58 I HA 0.020 4.231 4.170 0.067 0.000 0.284 58 I C 1.155 177.466 176.117 0.323 0.000 1.114 58 I CA -0.058 61.403 61.300 0.269 0.000 1.418 58 I CB 0.265 38.422 38.000 0.261 0.000 1.394 58 I HN 0.200 nan 8.210 nan 0.000 0.552 59 N N 3.342 122.245 118.700 0.337 0.000 2.497 59 N HA 0.025 4.806 4.740 0.067 0.000 0.271 59 N C 1.077 176.803 175.510 0.361 0.000 1.142 59 N CA 0.027 53.283 53.050 0.345 0.000 0.965 59 N CB 0.891 39.595 38.487 0.362 0.000 1.077 59 N HN 0.575 nan 8.380 nan 0.000 0.462 60 S N 2.987 118.877 115.700 0.317 0.000 2.561 60 S HA -0.048 4.463 4.470 0.067 0.000 0.225 60 S C 1.654 176.319 174.600 0.108 0.000 0.977 60 S CA 0.287 58.633 58.200 0.243 0.000 0.926 60 S CB -0.071 63.322 63.200 0.322 0.000 0.769 60 S HN 0.715 nan 8.310 nan 0.000 0.533 61 R N -0.789 119.771 120.500 0.101 0.000 2.140 61 R HA 0.180 4.560 4.340 0.067 0.000 0.213 61 R C 1.258 177.387 176.300 -0.286 0.000 1.059 61 R CA 0.770 56.832 56.100 -0.064 0.000 1.000 61 R CB -0.053 30.246 30.300 -0.002 0.000 0.910 61 R HN 0.528 nan 8.270 nan 0.000 0.455 62 W N -1.752 119.438 121.300 -0.185 0.000 2.792 62 W HA 0.233 4.930 4.660 0.062 0.000 0.262 62 W C 0.977 177.023 176.519 -0.788 0.000 1.212 62 W CA -0.359 56.657 57.345 -0.547 0.000 1.433 62 W CB 0.088 29.096 29.460 -0.753 0.000 1.004 62 W HN 0.039 nan 8.180 nan 0.000 0.608 63 W N -0.858 120.565 121.300 0.205 0.000 2.792 63 W HA 0.241 4.926 4.660 0.042 0.000 0.262 63 W C 0.547 177.114 176.519 0.079 0.000 1.212 63 W CA 0.055 57.477 57.345 0.130 0.000 1.433 63 W CB -0.261 29.264 29.460 0.107 0.000 1.004 63 W HN -0.352 nan 8.180 nan 0.000 0.608 64 C N -0.280 119.164 119.300 0.239 0.000 2.898 64 C HA 0.667 5.167 4.460 0.067 0.000 0.304 64 C C -0.530 174.488 174.990 0.047 0.000 1.237 64 C CA -1.348 57.746 59.018 0.127 0.000 1.529 64 C CB 0.845 28.654 27.740 0.117 0.000 2.021 64 C HN 0.191 nan 8.230 nan 0.000 0.474 65 N N 1.236 119.933 118.700 -0.004 0.000 2.422 65 N HA 0.388 5.169 4.740 0.067 0.000 0.266 65 N C 0.522 175.991 175.510 -0.068 0.000 1.007 65 N CA -0.021 53.010 53.050 -0.032 0.000 0.941 65 N CB 0.936 39.401 38.487 -0.037 0.000 1.115 65 N HN 0.847 nan 8.380 nan 0.000 0.492 66 D N 2.436 122.801 120.400 -0.058 0.000 2.417 66 D HA 0.173 4.853 4.640 0.067 0.000 0.207 66 D C 1.181 177.459 176.300 -0.035 0.000 1.075 66 D CA 0.563 54.507 54.000 -0.093 0.000 0.851 66 D CB -0.230 40.528 40.800 -0.069 0.000 0.976 66 D HN 0.697 nan 8.370 nan 0.000 0.505 67 G N 0.148 108.935 108.800 -0.021 0.000 2.253 67 G HA2 -0.343 3.657 3.960 0.067 0.000 0.251 67 G HA3 -0.343 3.657 3.960 0.067 0.000 0.251 67 G C 1.261 176.161 174.900 0.000 0.000 0.998 67 G CA 0.587 45.678 45.100 -0.014 0.000 0.621 67 G HN 0.846 nan 8.290 nan 0.000 0.524 68 R N 0.037 120.550 120.500 0.021 0.000 2.586 68 R HA 0.696 5.077 4.340 0.067 0.000 0.336 68 R C 0.512 176.831 176.300 0.033 0.000 1.060 68 R CA 1.216 57.334 56.100 0.030 0.000 1.079 68 R CB -0.211 30.119 30.300 0.051 0.000 1.317 68 R HN 0.623 nan 8.270 nan 0.000 0.568 69 T N 2.944 117.510 114.554 0.019 0.000 2.809 69 T HA 0.439 4.830 4.350 0.067 0.000 0.284 69 T C -2.806 171.879 174.700 -0.025 0.000 0.992 69 T CA -1.396 60.711 62.100 0.011 0.000 0.957 69 T CB 2.327 71.213 68.868 0.030 0.000 0.942 69 T HN 0.229 nan 8.240 nan 0.000 0.439 70 P HA 0.346 nan 4.420 nan 0.000 0.276 70 P C 0.761 178.012 177.300 -0.082 0.000 1.243 70 P CA 0.155 63.227 63.100 -0.047 0.000 0.768 70 P CB 0.800 32.482 31.700 -0.030 0.000 0.856 71 G N 1.756 110.488 108.800 -0.113 0.000 2.132 71 G HA2 -0.245 3.756 3.960 0.067 0.000 0.234 71 G HA3 -0.245 3.756 3.960 0.067 0.000 0.234 71 G C 0.330 175.066 174.900 -0.273 0.000 0.989 71 G CA 0.104 45.096 45.100 -0.180 0.000 0.676 71 G HN 0.800 nan 8.290 nan 0.000 0.522 72 S N -0.160 115.414 115.700 -0.210 0.000 2.546 72 S HA 0.382 4.893 4.470 0.067 0.000 0.290 72 S C 1.806 176.222 174.600 -0.305 0.000 1.290 72 S CA 0.582 58.642 58.200 -0.232 0.000 1.069 72 S CB 0.474 63.596 63.200 -0.130 0.000 0.846 72 S HN 0.400 nan 8.310 nan 0.000 0.495 73 R N 3.072 123.327 120.500 -0.409 0.000 2.221 73 R HA 0.145 4.526 4.340 0.067 0.000 0.195 73 R C 0.561 176.712 176.300 -0.249 0.000 0.956 73 R CA 0.472 56.321 56.100 -0.419 0.000 1.064 73 R CB -1.546 28.335 30.300 -0.698 0.000 1.049 73 R HN 0.859 nan 8.270 nan 0.000 0.534 74 N N 1.104 119.688 118.700 -0.193 0.000 2.714 74 N HA -0.165 4.615 4.740 0.067 0.000 0.253 74 N C 0.176 175.660 175.510 -0.043 0.000 1.024 74 N CA 0.084 53.090 53.050 -0.073 0.000 0.726 74 N CB -0.828 37.627 38.487 -0.053 0.000 0.908 74 N HN 0.034 nan 8.380 nan 0.000 0.542 75 L N -0.824 120.342 121.223 -0.094 0.000 2.353 75 L HA -0.018 4.362 4.340 0.067 0.000 0.220 75 L C 1.961 178.956 176.870 0.209 0.000 1.133 75 L CA 1.134 55.964 54.840 -0.016 0.000 0.798 75 L CB -0.553 41.324 42.059 -0.304 0.000 0.922 75 L HN 0.684 nan 8.230 nan 0.000 0.445 76 c N -0.869 117.900 118.600 0.283 0.000 2.697 76 c HA 0.233 4.843 4.570 0.067 0.000 0.267 76 c C 1.259 175.431 174.090 0.136 0.000 1.278 76 c CA -0.629 55.852 56.329 0.253 0.000 1.708 76 c CB -1.762 40.916 42.510 0.280 0.000 1.860 76 c HN 0.717 nan 8.230 nan 0.000 0.589 77 N N 1.338 120.094 118.700 0.094 0.000 2.688 77 N HA -0.204 4.576 4.740 0.067 0.000 0.258 77 N C -0.632 174.905 175.510 0.045 0.000 1.016 77 N CA 1.133 54.214 53.050 0.051 0.000 0.747 77 N CB -1.149 37.365 38.487 0.045 0.000 0.895 77 N HN 0.785 nan 8.380 nan 0.000 0.543 78 I N -4.087 116.510 120.570 0.045 0.000 2.908 78 I HA 0.676 4.886 4.170 0.067 0.000 0.300 78 I C -2.887 173.235 176.117 0.009 0.000 1.385 78 I CA -2.377 58.941 61.300 0.030 0.000 1.004 78 I CB 2.540 40.567 38.000 0.045 0.000 1.309 78 I HN -0.241 nan 8.210 nan 0.000 0.449 79 P HA 0.267 nan 4.420 nan 0.000 0.276 79 P C 0.276 177.522 177.300 -0.090 0.000 1.230 79 P CA -0.349 62.720 63.100 -0.053 0.000 0.776 79 P CB 0.980 32.651 31.700 -0.048 0.000 0.888 80 C N 1.221 120.410 119.300 -0.184 0.000 2.422 80 C HA -0.144 4.356 4.460 0.067 0.000 0.279 80 C C 2.729 177.527 174.990 -0.320 0.000 1.305 80 C CA 1.855 60.664 59.018 -0.349 0.000 1.757 80 C CB -1.714 25.514 27.740 -0.853 0.000 1.962 80 C HN 0.688 nan 8.230 nan 0.000 0.499 81 S N 1.903 117.457 115.700 -0.243 0.000 2.400 81 S HA -0.117 4.394 4.470 0.067 0.000 0.232 81 S C 1.877 176.443 174.600 -0.057 0.000 1.025 81 S CA 1.373 59.494 58.200 -0.132 0.000 0.993 81 S CB -0.519 62.630 63.200 -0.086 0.000 0.808 81 S HN 0.640 nan 8.310 nan 0.000 0.478 82 A N 1.081 123.872 122.820 -0.048 0.000 2.172 82 A HA 0.320 4.681 4.320 0.067 0.000 0.216 82 A C 1.815 179.405 177.584 0.010 0.000 1.154 82 A CA 0.671 52.702 52.037 -0.011 0.000 0.701 82 A CB -0.605 18.392 19.000 -0.006 0.000 0.789 82 A HN 0.601 nan 8.150 nan 0.000 0.465 83 L N -0.812 120.418 121.223 0.012 0.000 2.791 83 L HA 0.286 4.667 4.340 0.067 0.000 0.239 83 L C 0.251 177.172 176.870 0.084 0.000 1.203 83 L CA -0.004 54.869 54.840 0.055 0.000 1.002 83 L CB 0.140 42.251 42.059 0.086 0.000 1.295 83 L HN 0.259 nan 8.230 nan 0.000 0.504 84 L N -0.917 120.348 121.223 0.070 0.000 3.209 84 L HA 0.256 4.636 4.340 0.067 0.000 0.279 84 L C 0.641 177.554 176.870 0.071 0.000 1.301 84 L CA 0.019 54.914 54.840 0.091 0.000 1.004 84 L CB 0.727 42.846 42.059 0.100 0.000 1.402 84 L HN 0.109 nan 8.230 nan 0.000 0.577 85 S N -1.510 114.229 115.700 0.065 0.000 2.745 85 S HA 0.335 4.845 4.470 0.067 0.000 0.292 85 S C 1.206 175.854 174.600 0.080 0.000 1.133 85 S CA -0.358 57.877 58.200 0.058 0.000 0.998 85 S CB 1.838 65.066 63.200 0.046 0.000 1.087 85 S HN 0.161 nan 8.310 nan 0.000 0.551 86 S N 0.948 116.685 115.700 0.062 0.000 2.489 86 S HA 0.059 4.570 4.470 0.067 0.000 0.228 86 S C 0.220 174.904 174.600 0.140 0.000 0.995 86 S CA 0.275 58.516 58.200 0.067 0.000 0.934 86 S CB -0.267 62.923 63.200 -0.017 0.000 0.771 86 S HN 0.765 nan 8.310 nan 0.000 0.522 87 D N 1.880 122.339 120.400 0.098 0.000 2.316 87 D HA 0.116 4.796 4.640 0.067 0.000 0.245 87 D C 1.028 177.355 176.300 0.044 0.000 1.171 87 D CA -0.478 53.578 54.000 0.093 0.000 0.856 87 D CB 0.558 41.404 40.800 0.075 0.000 1.090 87 D HN 0.320 nan 8.370 nan 0.000 0.476 88 I N 1.065 121.608 120.570 -0.046 0.000 3.444 88 I HA -0.048 4.162 4.170 0.067 0.000 0.287 88 I C 1.186 177.154 176.117 -0.249 0.000 1.302 88 I CA -0.092 61.092 61.300 -0.192 0.000 1.368 88 I CB -0.238 37.529 38.000 -0.387 0.000 1.048 88 I HN 0.100 nan 8.210 nan 0.000 0.487 89 T N 2.167 116.655 114.554 -0.109 0.000 2.570 89 T HA -0.275 4.116 4.350 0.067 0.000 0.266 89 T C 2.164 176.868 174.700 0.007 0.000 1.071 89 T CA 2.464 64.594 62.100 0.051 0.000 1.172 89 T CB -0.403 68.558 68.868 0.156 0.000 0.864 89 T HN 0.657 nan 8.240 nan 0.000 0.421 90 A N 1.070 123.896 122.820 0.010 0.000 1.908 90 A HA -0.139 4.221 4.320 0.067 0.000 0.218 90 A C 2.642 180.228 177.584 0.003 0.000 1.181 90 A CA 2.269 54.314 52.037 0.013 0.000 0.627 90 A CB -0.983 18.031 19.000 0.023 0.000 0.818 90 A HN 0.456 nan 8.150 nan 0.000 0.445 91 S N -0.686 115.006 115.700 -0.013 0.000 2.368 91 S HA -0.109 4.401 4.470 0.067 0.000 0.225 91 S C 1.885 176.454 174.600 -0.052 0.000 1.030 91 S CA 1.377 59.574 58.200 -0.005 0.000 0.999 91 S CB -0.380 62.816 63.200 -0.007 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.545 122.379 119.914 -0.134 0.000 2.358 92 V HA -0.188 3.972 4.120 0.067 0.000 0.246 92 V C 1.899 177.886 176.094 -0.177 0.000 1.047 92 V CA 1.601 63.773 62.300 -0.213 0.000 1.035 92 V CB -0.930 30.725 31.823 -0.280 0.000 0.658 92 V HN 0.502 nan 8.190 nan 0.000 0.452 93 N N -0.661 117.981 118.700 -0.096 0.000 2.069 93 N HA -0.251 4.530 4.740 0.067 0.000 0.191 93 N C 1.967 177.451 175.510 -0.044 0.000 1.031 93 N CA 1.695 54.703 53.050 -0.069 0.000 0.852 93 N CB -0.310 38.167 38.487 -0.016 0.000 1.018 93 N HN 0.546 nan 8.380 nan 0.000 0.423 94 c N 0.975 119.571 118.600 -0.006 0.000 2.446 94 c HA 0.078 4.688 4.570 0.067 0.000 0.277 94 c C 2.894 176.971 174.090 -0.021 0.000 1.275 94 c CA 0.920 57.267 56.329 0.030 0.000 1.727 94 c CB -1.201 41.355 42.510 0.077 0.000 2.010 94 c HN 0.464 nan 8.230 nan 0.000 0.486 95 A N 0.343 123.164 122.820 0.003 0.000 1.940 95 A HA -0.207 4.154 4.320 0.067 0.000 0.219 95 A C 2.224 179.826 177.584 0.030 0.000 1.176 95 A CA 1.946 54.054 52.037 0.118 0.000 0.631 95 A CB -0.630 18.439 19.000 0.115 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.444 119.857 120.400 -0.166 0.000 2.211 96 K HA -0.092 4.269 4.320 0.067 0.000 0.203 96 K C 1.970 178.615 176.600 0.074 0.000 1.050 96 K CA 1.391 57.535 56.287 -0.237 0.000 0.945 96 K CB -0.090 32.127 32.500 -0.471 0.000 0.732 96 K HN 0.446 nan 8.250 nan 0.000 0.451 97 K N 0.532 120.949 120.400 0.029 0.000 2.116 97 K HA 0.006 4.366 4.320 0.067 0.000 0.203 97 K C 2.018 178.623 176.600 0.009 0.000 1.052 97 K CA 0.807 57.145 56.287 0.085 0.000 0.952 97 K CB 0.038 32.618 32.500 0.135 0.000 0.729 97 K HN 0.062 nan 8.250 nan 0.000 0.446 98 I N 1.058 121.470 120.570 -0.263 0.000 2.179 98 I HA -0.176 4.035 4.170 0.067 0.000 0.242 98 I C 0.616 176.600 176.117 -0.222 0.000 1.088 98 I CA 0.838 61.737 61.300 -0.669 0.000 1.357 98 I CB 0.117 37.483 38.000 -1.057 0.000 1.051 98 I HN -0.154 nan 8.210 nan 0.000 0.409 99 V N 2.118 122.060 119.914 0.048 0.000 2.313 99 V HA 0.037 4.197 4.120 0.067 0.000 0.252 99 V C 1.216 177.450 176.094 0.233 0.000 1.112 99 V CA 0.357 62.782 62.300 0.208 0.000 0.984 99 V CB 0.340 32.459 31.823 0.494 0.000 1.157 99 V HN 0.387 nan 8.190 nan 0.000 0.493 100 S N 1.593 117.370 115.700 0.128 0.000 2.524 100 S HA 0.099 4.609 4.470 0.067 0.000 0.216 100 S C 0.404 175.036 174.600 0.052 0.000 0.987 100 S CA 0.231 58.493 58.200 0.104 0.000 0.909 100 S CB 0.016 63.277 63.200 0.102 0.000 0.781 100 S HN 0.823 nan 8.310 nan 0.000 0.521 101 D N -1.325 119.114 120.400 0.064 0.000 2.664 101 D HA 0.462 5.143 4.640 0.067 0.000 0.292 101 D C 0.970 177.315 176.300 0.076 0.000 1.214 101 D CA -0.303 53.716 54.000 0.032 0.000 0.932 101 D CB 0.383 41.197 40.800 0.023 0.000 1.420 101 D HN -0.060 nan 8.370 nan 0.000 0.471 102 G N -0.993 107.802 108.800 -0.008 0.000 2.615 102 G HA2 -0.184 3.816 3.960 0.067 0.000 0.213 102 G HA3 -0.184 3.816 3.960 0.067 0.000 0.213 102 G C 0.516 175.399 174.900 -0.028 0.000 1.135 102 G CA 0.451 45.483 45.100 -0.114 0.000 0.772 102 G HN 0.475 nan 8.290 nan 0.000 0.542 103 N N -0.798 117.974 118.700 0.120 0.000 2.171 103 N HA 0.144 4.924 4.740 0.067 0.000 0.212 103 N C 2.103 177.705 175.510 0.152 0.000 1.184 103 N CA 0.481 53.630 53.050 0.166 0.000 0.888 103 N CB 0.390 38.931 38.487 0.089 0.000 1.038 103 N HN 0.129 nan 8.380 nan 0.000 0.517 104 G N 0.853 109.747 108.800 0.156 0.000 2.475 104 G HA2 -0.260 3.740 3.960 0.067 0.000 0.220 104 G HA3 -0.260 3.740 3.960 0.067 0.000 0.220 104 G C 1.304 176.103 174.900 -0.169 0.000 1.125 104 G CA 0.602 45.711 45.100 0.015 0.000 0.755 104 G HN 0.253 nan 8.290 nan 0.000 0.565 105 M N 0.866 120.171 119.600 -0.491 0.000 2.629 105 M HA -0.018 4.503 4.480 0.067 0.000 0.257 105 M C 1.698 177.792 176.300 -0.343 0.000 1.071 105 M CA 0.450 55.266 55.300 -0.807 0.000 1.077 105 M CB -0.318 30.849 32.600 -2.388 0.000 1.423 105 M HN 0.174 nan 8.290 nan 0.000 0.508 106 N N 0.812 119.448 118.700 -0.107 0.000 2.520 106 N HA -0.045 4.735 4.740 0.067 0.000 0.185 106 N C 1.559 177.073 175.510 0.007 0.000 1.068 106 N CA 0.848 53.985 53.050 0.145 0.000 0.911 106 N CB 0.028 38.599 38.487 0.140 0.000 0.961 106 N HN 0.344 nan 8.380 nan 0.000 0.446 107 A N 0.100 122.795 122.820 -0.209 0.000 2.070 107 A HA -0.111 4.250 4.320 0.067 0.000 0.220 107 A C 0.605 177.873 177.584 -0.527 0.000 1.159 107 A CA 0.615 52.353 52.037 -0.497 0.000 0.656 107 A CB -0.160 18.247 19.000 -0.990 0.000 0.800 107 A HN 0.281 nan 8.150 nan 0.000 0.453 108 W N -0.097 121.167 121.300 -0.060 0.000 2.294 108 W HA 0.405 5.101 4.660 0.060 0.000 0.314 108 W C 0.618 177.184 176.519 0.079 0.000 1.044 108 W CA -0.963 56.384 57.345 0.004 0.000 1.284 108 W CB 1.136 30.588 29.460 -0.014 0.000 1.231 108 W HN -0.049 nan 8.180 nan 0.000 0.419 109 V N 3.745 123.776 119.914 0.195 0.000 2.287 109 V HA -0.347 3.813 4.120 0.067 0.000 0.248 109 V C 2.349 178.502 176.094 0.098 0.000 1.053 109 V CA 2.771 65.142 62.300 0.119 0.000 1.027 109 V CB -1.092 30.768 31.823 0.062 0.000 0.646 109 V HN 0.711 nan 8.190 nan 0.000 0.447 110 A N -0.970 121.923 122.820 0.122 0.000 1.940 110 A HA -0.304 4.056 4.320 0.067 0.000 0.219 110 A C 1.951 179.499 177.584 -0.060 0.000 1.176 110 A CA 2.167 54.216 52.037 0.020 0.000 0.631 110 A CB -0.907 18.160 19.000 0.112 0.000 0.814 110 A HN 0.767 nan 8.150 nan 0.000 0.446 111 W N 0.536 121.806 121.300 -0.051 0.000 2.379 111 W HA -0.161 4.550 4.660 0.084 0.000 0.307 111 W C 2.449 178.905 176.519 -0.105 0.000 1.200 111 W CA 2.004 59.285 57.345 -0.107 0.000 1.297 111 W CB -0.227 29.177 29.460 -0.095 0.000 1.140 111 W HN 0.300 nan 8.180 nan 0.000 0.507 112 R N 0.402 120.907 120.500 0.007 0.000 2.081 112 R HA -0.178 4.203 4.340 0.067 0.000 0.235 112 R C 1.594 177.694 176.300 -0.334 0.000 1.131 112 R CA 2.174 58.147 56.100 -0.212 0.000 0.960 112 R CB -0.840 29.520 30.300 0.100 0.000 0.856 112 R HN 0.384 nan 8.270 nan 0.000 0.436 113 N N -0.807 117.746 118.700 -0.245 0.000 2.395 113 N HA 0.012 4.793 4.740 0.067 0.000 0.175 113 N C 0.970 176.266 175.510 -0.356 0.000 1.029 113 N CA 0.399 53.300 53.050 -0.248 0.000 0.897 113 N CB 0.354 38.744 38.487 -0.163 0.000 0.991 113 N HN 0.192 nan 8.380 nan 0.000 0.441 114 R N -1.107 119.081 120.500 -0.520 0.000 2.531 114 R HA 0.320 4.700 4.340 0.067 0.000 0.316 114 R C 0.551 176.434 176.300 -0.694 0.000 0.955 114 R CA 0.014 55.668 56.100 -0.744 0.000 1.120 114 R CB 0.434 29.911 30.300 -1.372 0.000 1.361 114 R HN 0.193 nan 8.270 nan 0.000 0.534 115 c N 0.584 118.804 118.600 -0.632 0.000 2.374 115 c HA 0.187 4.798 4.570 0.067 0.000 0.412 115 c C 1.062 174.808 174.090 -0.574 0.000 1.421 115 c CA -0.268 55.765 56.329 -0.494 0.000 2.484 115 c CB 0.158 42.347 42.510 -0.535 0.000 2.598 115 c HN 0.252 nan 8.230 nan 0.000 0.584 116 K N 1.054 120.828 120.400 -1.044 0.000 2.484 116 K HA 0.326 4.686 4.320 0.067 0.000 0.280 116 K C 1.076 177.445 176.600 -0.384 0.000 1.013 116 K CA 1.278 57.081 56.287 -0.808 0.000 1.029 116 K CB -0.081 31.777 32.500 -1.070 0.000 0.902 116 K HN 0.684 nan 8.250 nan 0.000 0.481 117 G N 2.277 110.954 108.800 -0.206 0.000 2.195 117 G HA2 -0.274 3.726 3.960 0.067 0.000 0.246 117 G HA3 -0.274 3.726 3.960 0.067 0.000 0.246 117 G C 0.141 174.989 174.900 -0.086 0.000 0.984 117 G CA 0.493 45.518 45.100 -0.126 0.000 0.633 117 G HN 0.841 nan 8.290 nan 0.000 0.525 118 T N -2.135 112.370 114.554 -0.081 0.000 2.949 118 T HA 0.570 4.960 4.350 0.067 0.000 0.287 118 T C -0.345 174.372 174.700 0.028 0.000 1.034 118 T CA 0.253 62.342 62.100 -0.018 0.000 1.018 118 T CB 2.208 71.086 68.868 0.017 0.000 1.135 118 T HN 0.083 nan 8.240 nan 0.000 0.532 119 D N 1.507 121.926 120.400 0.032 0.000 2.551 119 D HA 0.123 4.803 4.640 0.067 0.000 0.223 119 D C 1.704 178.061 176.300 0.096 0.000 1.144 119 D CA -0.413 53.611 54.000 0.040 0.000 1.025 119 D CB -0.362 40.434 40.800 -0.005 0.000 1.085 119 D HN 0.523 nan 8.370 nan 0.000 0.506 120 V N 1.316 121.343 119.914 0.188 0.000 2.568 120 V HA -0.256 3.904 4.120 0.067 0.000 0.253 120 V C 2.054 178.345 176.094 0.329 0.000 1.072 120 V CA 1.602 64.123 62.300 0.368 0.000 1.084 120 V CB -0.867 31.149 31.823 0.321 0.000 0.676 120 V HN 0.486 nan 8.190 nan 0.000 0.469 121 Q N 0.702 120.612 119.800 0.184 0.000 2.226 121 Q HA -0.154 4.227 4.340 0.067 0.000 0.204 121 Q C 2.234 178.291 176.000 0.094 0.000 0.975 121 Q CA 1.688 57.577 55.803 0.143 0.000 0.866 121 Q CB -0.350 28.443 28.738 0.093 0.000 0.915 121 Q HN 0.784 nan 8.270 nan 0.000 0.440 122 A N -0.361 122.461 122.820 0.003 0.000 2.076 122 A HA -0.173 4.188 4.320 0.067 0.000 0.220 122 A C 1.200 178.679 177.584 -0.176 0.000 1.160 122 A CA 0.914 52.867 52.037 -0.140 0.000 0.653 122 A CB -0.913 17.919 19.000 -0.279 0.000 0.801 122 A HN 0.629 nan 8.150 nan 0.000 0.455 123 W N -0.233 121.117 121.300 0.083 0.000 2.937 123 W HA 0.151 4.852 4.660 0.068 0.000 0.245 123 W C 1.647 178.208 176.519 0.070 0.000 1.306 123 W CA 0.719 58.122 57.345 0.097 0.000 1.470 123 W CB -0.060 29.484 29.460 0.140 0.000 1.132 123 W HN 0.532 nan 8.180 nan 0.000 0.675 124 I N -3.476 117.224 120.570 0.218 0.000 4.526 124 I HA 0.323 4.533 4.170 0.067 0.000 0.330 124 I C 0.863 177.030 176.117 0.083 0.000 1.323 124 I CA -0.495 60.892 61.300 0.145 0.000 1.218 124 I CB -0.255 37.831 38.000 0.142 0.000 1.233 124 I HN -0.397 nan 8.210 nan 0.000 0.430 125 R N 2.654 123.189 120.500 0.058 0.000 2.538 125 R HA 0.284 4.664 4.340 0.067 0.000 0.282 125 R C 1.137 177.452 176.300 0.025 0.000 1.009 125 R CA 1.186 57.305 56.100 0.032 0.000 1.063 125 R CB 0.264 30.571 30.300 0.011 0.000 0.945 125 R HN 0.608 nan 8.270 nan 0.000 0.414 126 G N 1.698 110.512 108.800 0.023 0.000 2.176 126 G HA2 -0.283 3.717 3.960 0.067 0.000 0.253 126 G HA3 -0.283 3.717 3.960 0.067 0.000 0.253 126 G C 0.069 174.983 174.900 0.024 0.000 0.979 126 G CA -0.142 44.970 45.100 0.019 0.000 0.641 126 G HN 0.632 nan 8.290 nan 0.000 0.530 127 c N 1.131 119.750 118.600 0.032 0.000 2.369 127 c HA 0.825 5.435 4.570 0.067 0.000 0.358 127 c C 1.158 175.264 174.090 0.026 0.000 1.274 127 c CA 0.079 56.426 56.329 0.031 0.000 1.935 127 c CB 0.140 42.672 42.510 0.038 0.000 2.431 127 c HN 0.955 nan 8.230 nan 0.000 0.545 128 R N 3.079 123.592 120.500 0.021 0.000 2.288 128 R HA 0.591 4.971 4.340 0.067 0.000 0.330 128 R C -0.617 175.694 176.300 0.018 0.000 1.069 128 R CA 0.249 56.360 56.100 0.018 0.000 0.941 128 R CB -0.606 29.703 30.300 0.015 0.000 0.998 128 R HN 0.938 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.380 4.340 0.067 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 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