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 1b2k_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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 4.513 124.420 119.914 -0.012 0.000 2.357 2 V HA 0.441 3.551 4.120 -1.683 0.000 0.284 2 V C -0.354 175.766 176.094 0.043 0.000 1.018 2 V CA -0.622 61.737 62.300 0.099 0.000 0.841 2 V CB 0.530 32.414 31.823 0.101 0.000 0.991 2 V HN 0.568 nan 8.190 nan 0.000 0.437 3 F N 2.441 122.414 119.950 0.038 0.000 2.406 3 F HA 0.583 4.111 4.527 -1.665 0.000 0.327 3 F C 1.291 177.010 175.800 -0.135 0.000 1.153 3 F CA 0.515 58.468 58.000 -0.079 0.000 1.218 3 F CB 0.831 39.720 39.000 -0.185 0.000 1.215 3 F HN 0.548 nan 8.300 nan 0.000 0.570 4 G N 1.244 110.069 108.800 0.042 0.000 2.476 4 G HA2 0.262 3.213 3.960 -1.683 0.000 0.286 4 G HA3 0.262 3.213 3.960 -1.683 0.000 0.286 4 G C 0.679 175.444 174.900 -0.225 0.000 1.177 4 G CA -0.617 44.468 45.100 -0.025 0.000 0.870 4 G HN 0.768 nan 8.290 nan 0.000 0.528 5 R N 0.059 120.439 120.500 -0.200 0.000 2.094 5 R HA -0.148 3.182 4.340 -1.683 0.000 0.239 5 R C 2.174 178.382 176.300 -0.155 0.000 1.137 5 R CA 2.335 58.276 56.100 -0.265 0.000 0.943 5 R CB -0.620 29.759 30.300 0.133 0.000 0.850 5 R HN 0.518 nan 8.270 nan 0.000 0.433 6 c N 0.428 119.002 118.600 -0.042 0.000 2.464 6 c HA 0.037 3.598 4.570 -1.683 0.000 0.278 6 c C 2.456 176.537 174.090 -0.015 0.000 1.375 6 c CA 0.405 56.727 56.329 -0.011 0.000 1.761 6 c CB -0.607 41.911 42.510 0.014 0.000 1.944 6 c HN 0.658 nan 8.230 nan 0.000 0.509 7 E N 0.853 121.051 120.200 -0.003 0.000 2.077 7 E HA -0.228 3.112 4.350 -1.683 0.000 0.193 7 E C 2.052 178.706 176.600 0.091 0.000 0.989 7 E CA 1.079 57.523 56.400 0.073 0.000 0.800 7 E CB -0.141 29.630 29.700 0.118 0.000 0.746 7 E HN 0.499 nan 8.360 nan 0.000 0.452 8 L N 0.879 122.073 121.223 -0.048 0.000 2.056 8 L HA -0.010 3.320 4.340 -1.683 0.000 0.207 8 L C 2.298 179.031 176.870 -0.228 0.000 1.078 8 L CA 2.080 56.719 54.840 -0.335 0.000 0.749 8 L CB -0.766 40.928 42.059 -0.609 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.281 122.457 122.820 -0.136 0.000 1.908 9 A HA -0.180 3.130 4.320 -1.683 0.000 0.218 9 A C 2.463 180.025 177.584 -0.036 0.000 1.181 9 A CA 2.091 54.097 52.037 -0.053 0.000 0.627 9 A CB -1.245 17.760 19.000 0.008 0.000 0.818 9 A HN 0.586 nan 8.150 nan 0.000 0.445 10 A N -0.282 122.525 122.820 -0.021 0.000 1.902 10 A HA 0.159 3.470 4.320 -1.683 0.000 0.217 10 A C 2.529 180.108 177.584 -0.007 0.000 1.181 10 A CA 2.191 54.225 52.037 -0.004 0.000 0.623 10 A CB -1.055 17.953 19.000 0.013 0.000 0.818 10 A HN 1.091 nan 8.150 nan 0.000 0.443 11 A N -0.746 122.071 122.820 -0.005 0.000 1.877 11 A HA -0.118 3.193 4.320 -1.683 0.000 0.216 11 A C 2.275 179.880 177.584 0.035 0.000 1.186 11 A CA 1.856 53.913 52.037 0.033 0.000 0.620 11 A CB -0.526 18.482 19.000 0.013 0.000 0.822 11 A HN 0.517 nan 8.150 nan 0.000 0.443 12 M N -0.937 118.609 119.600 -0.090 0.000 2.159 12 M HA -0.150 3.321 4.480 -1.683 0.000 0.263 12 M C 2.272 178.514 176.300 -0.097 0.000 1.063 12 M CA 1.945 57.160 55.300 -0.142 0.000 1.110 12 M CB -0.205 32.275 32.600 -0.199 0.000 1.374 12 M HN 0.476 nan 8.290 nan 0.000 0.411 13 K N -0.017 120.349 120.400 -0.057 0.000 2.097 13 K HA -0.149 3.161 4.320 -1.683 0.000 0.206 13 K C 2.140 178.708 176.600 -0.053 0.000 1.049 13 K CA 1.112 57.374 56.287 -0.040 0.000 0.933 13 K CB -0.007 32.486 32.500 -0.013 0.000 0.717 13 K HN 0.161 nan 8.250 nan 0.000 0.442 14 R N -0.054 120.410 120.500 -0.059 0.000 2.127 14 R HA -0.109 3.222 4.340 -1.683 0.000 0.238 14 R C 1.374 177.537 176.300 -0.227 0.000 1.134 14 R CA 1.180 57.201 56.100 -0.132 0.000 0.975 14 R CB -0.236 29.973 30.300 -0.151 0.000 0.865 14 R HN 0.454 nan 8.270 nan 0.000 0.447 15 H N -0.938 118.051 119.070 -0.135 0.000 2.524 15 H HA 0.091 3.639 4.556 -1.681 0.000 0.280 15 H C 0.711 175.916 175.328 -0.205 0.000 1.018 15 H CA 0.684 56.630 56.048 -0.171 0.000 1.165 15 H CB 0.396 30.028 29.762 -0.215 0.000 1.411 15 H HN 0.401 nan 8.280 nan 0.000 0.569 16 G N 1.476 110.224 108.800 -0.087 0.000 2.246 16 G HA2 -0.265 2.686 3.960 -1.683 0.000 0.273 16 G HA3 -0.265 2.686 3.960 -1.683 0.000 0.273 16 G C 0.960 175.775 174.900 -0.142 0.000 1.055 16 G CA 0.312 45.363 45.100 -0.082 0.000 0.851 16 G HN 0.442 nan 8.290 nan 0.000 0.500 17 L N -0.611 120.466 121.223 -0.242 0.000 2.375 17 L HA 0.142 3.472 4.340 -1.683 0.000 0.215 17 L C 1.421 178.220 176.870 -0.117 0.000 1.108 17 L CA 0.386 54.950 54.840 -0.460 0.000 0.830 17 L CB 0.023 41.541 42.059 -0.902 0.000 0.959 17 L HN 0.349 nan 8.230 nan 0.000 0.457 18 D N 1.104 121.511 120.400 0.013 0.000 2.412 18 D HA -0.075 3.556 4.640 -1.683 0.000 0.257 18 D C 0.502 176.919 176.300 0.195 0.000 1.217 18 D CA 0.718 54.806 54.000 0.146 0.000 0.897 18 D CB -0.058 40.797 40.800 0.092 0.000 1.132 18 D HN 0.172 nan 8.370 nan 0.000 0.493 19 N N 1.660 120.526 118.700 0.277 0.000 2.800 19 N HA -0.316 3.414 4.740 -1.683 0.000 0.250 19 N C -0.879 174.772 175.510 0.235 0.000 1.078 19 N CA 0.130 53.310 53.050 0.217 0.000 0.804 19 N CB -1.291 37.268 38.487 0.118 0.000 1.135 19 N HN 0.499 nan 8.380 nan 0.000 0.565 20 Y N 1.982 122.419 120.300 0.229 0.000 2.569 20 Y HA 0.111 3.639 4.550 -1.703 0.000 0.332 20 Y C 0.945 177.024 175.900 0.298 0.000 1.120 20 Y CA 0.226 58.438 58.100 0.187 0.000 1.416 20 Y CB 0.373 38.882 38.460 0.081 0.000 1.210 20 Y HN 0.035 nan 8.280 nan 0.000 0.528 21 R N 4.030 124.318 120.500 -0.354 0.000 3.651 21 R HA -0.185 3.146 4.340 -1.683 0.000 0.292 21 R C 0.930 177.176 176.300 -0.091 0.000 1.161 21 R CA 0.898 56.878 56.100 -0.199 0.000 0.787 21 R CB -2.186 28.087 30.300 -0.045 0.000 1.249 21 R HN 1.498 nan 8.270 nan 0.000 0.476 22 G N -1.485 107.261 108.800 -0.090 0.000 2.148 22 G HA2 -0.376 2.574 3.960 -1.683 0.000 0.254 22 G HA3 -0.376 2.574 3.960 -1.683 0.000 0.254 22 G C -0.341 174.393 174.900 -0.276 0.000 0.981 22 G CA 0.541 45.530 45.100 -0.184 0.000 0.670 22 G HN 0.355 nan 8.290 nan 0.000 0.528 23 Y N 1.904 122.269 120.300 0.108 0.000 2.369 23 Y HA 0.542 4.168 4.550 -1.541 0.000 0.337 23 Y C 1.073 177.094 175.900 0.202 0.000 0.961 23 Y CA -0.529 57.612 58.100 0.069 0.000 1.186 23 Y CB 1.282 39.678 38.460 -0.107 0.000 1.139 23 Y HN 0.398 nan 8.280 nan 0.000 0.494 24 S N 3.379 119.227 115.700 0.245 0.000 2.568 24 S HA 0.010 3.470 4.470 -1.683 0.000 0.282 24 S C 1.395 176.191 174.600 0.326 0.000 1.338 24 S CA -0.660 57.687 58.200 0.245 0.000 1.045 24 S CB 0.678 63.981 63.200 0.171 0.000 0.873 24 S HN 0.918 nan 8.310 nan 0.000 0.516 25 L N 2.665 124.080 121.223 0.320 0.000 2.064 25 L HA -0.158 3.173 4.340 -1.683 0.000 0.216 25 L C 2.568 179.612 176.870 0.291 0.000 1.077 25 L CA 2.256 57.296 54.840 0.334 0.000 0.766 25 L CB -1.436 40.739 42.059 0.193 0.000 0.890 25 L HN 1.058 nan 8.230 nan 0.000 0.435 26 G N -0.645 108.303 108.800 0.247 0.000 2.450 26 G HA2 -0.318 2.632 3.960 -1.683 0.000 0.220 26 G HA3 -0.318 2.632 3.960 -1.683 0.000 0.220 26 G C 1.357 176.380 174.900 0.204 0.000 1.130 26 G CA 0.791 46.058 45.100 0.279 0.000 0.760 26 G HN 0.422 nan 8.290 nan 0.000 0.557 27 N N 0.204 118.992 118.700 0.146 0.000 2.120 27 N HA -0.109 3.622 4.740 -1.683 0.000 0.188 27 N C 1.984 177.372 175.510 -0.204 0.000 1.024 27 N CA 1.222 54.300 53.050 0.047 0.000 0.852 27 N CB -0.306 38.128 38.487 -0.088 0.000 1.003 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.049 122.291 121.300 -0.098 0.000 2.388 28 W HA -0.022 3.950 4.660 -1.148 0.000 0.294 28 W C 2.335 178.726 176.519 -0.214 0.000 1.212 28 W CA 0.054 57.249 57.345 -0.249 0.000 1.271 28 W CB -0.696 28.625 29.460 -0.232 0.000 1.126 28 W HN -0.188 nan 8.180 nan 0.000 0.535 29 V N -0.437 119.522 119.914 0.076 0.000 2.358 29 V HA -0.321 2.790 4.120 -1.683 0.000 0.246 29 V C 2.187 178.147 176.094 -0.224 0.000 1.047 29 V CA 1.726 64.037 62.300 0.018 0.000 1.035 29 V CB -1.185 30.713 31.823 0.124 0.000 0.658 29 V HN 0.419 nan 8.190 nan 0.000 0.452 30 c N 0.429 118.715 118.600 -0.523 0.000 2.429 30 c HA -0.124 3.437 4.570 -1.683 0.000 0.277 30 c C 3.099 176.915 174.090 -0.455 0.000 1.262 30 c CA 0.898 56.592 56.329 -1.058 0.000 1.733 30 c CB -1.223 40.812 42.510 -0.791 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.548 123.267 122.820 -0.167 0.000 1.865 31 A HA 0.019 3.330 4.320 -1.683 0.000 0.217 31 A C 2.515 180.002 177.584 -0.162 0.000 1.191 31 A CA 2.554 54.533 52.037 -0.096 0.000 0.623 31 A CB -1.351 17.447 19.000 -0.336 0.000 0.826 31 A HN 0.898 nan 8.150 nan 0.000 0.444 32 A N -0.213 122.508 122.820 -0.164 0.000 1.933 32 A HA -0.180 3.131 4.320 -1.683 0.000 0.218 32 A C 2.055 179.492 177.584 -0.245 0.000 1.175 32 A CA 2.506 54.496 52.037 -0.078 0.000 0.628 32 A CB -0.447 18.604 19.000 0.085 0.000 0.814 32 A HN 0.523 nan 8.150 nan 0.000 0.444 33 K N -0.529 119.526 120.400 -0.576 0.000 2.009 33 K HA -0.129 3.182 4.320 -1.683 0.000 0.210 33 K C 1.208 177.258 176.600 -0.916 0.000 1.049 33 K CA 2.033 57.544 56.287 -1.294 0.000 0.929 33 K CB -0.621 30.889 32.500 -1.650 0.000 0.714 33 K HN 0.378 nan 8.250 nan 0.000 0.440 34 F N 0.850 120.594 119.950 -0.344 0.000 2.743 34 F HA 0.183 3.679 4.527 -1.719 0.000 0.297 34 F C 2.005 177.743 175.800 -0.102 0.000 1.131 34 F CA 0.344 58.230 58.000 -0.191 0.000 1.426 34 F CB 0.101 39.012 39.000 -0.149 0.000 1.116 34 F HN 0.070 nan 8.300 nan 0.000 0.583 35 E N -0.248 119.975 120.200 0.039 0.000 2.086 35 E HA -0.035 3.306 4.350 -1.683 0.000 0.190 35 E C 1.874 178.497 176.600 0.039 0.000 0.975 35 E CA 1.533 57.981 56.400 0.079 0.000 0.813 35 E CB -0.146 29.616 29.700 0.104 0.000 0.768 35 E HN 0.383 nan 8.360 nan 0.000 0.457 36 S N -0.754 114.934 115.700 -0.019 0.000 2.817 36 S HA 0.109 3.570 4.470 -1.683 0.000 0.262 36 S C 0.424 174.992 174.600 -0.053 0.000 1.051 36 S CA 0.033 58.232 58.200 -0.002 0.000 1.185 36 S CB 0.302 63.531 63.200 0.048 0.000 1.152 36 S HN 0.046 nan 8.310 nan 0.000 0.653 37 N N 1.146 119.721 118.700 -0.209 0.000 2.754 37 N HA -0.205 3.526 4.740 -1.683 0.000 0.248 37 N C -0.476 174.930 175.510 -0.174 0.000 1.093 37 N CA 0.865 53.714 53.050 -0.336 0.000 0.699 37 N CB -2.361 36.036 38.487 -0.149 0.000 1.016 37 N HN 0.544 nan 8.380 nan 0.000 0.552 38 F N -3.383 116.551 119.950 -0.027 0.000 3.034 38 F HA -0.259 3.246 4.527 -1.704 0.000 0.286 38 F C 0.817 176.688 175.800 0.118 0.000 0.804 38 F CA 0.595 58.617 58.000 0.037 0.000 1.161 38 F CB -2.036 37.009 39.000 0.075 0.000 1.317 38 F HN 0.375 nan 8.300 nan 0.000 0.453 39 N N 0.824 119.659 118.700 0.225 0.000 2.437 39 N HA 0.263 3.993 4.740 -1.683 0.000 0.259 39 N C 1.243 176.853 175.510 0.167 0.000 0.983 39 N CA 0.716 53.874 53.050 0.179 0.000 0.937 39 N CB 1.302 39.853 38.487 0.108 0.000 1.122 39 N HN 0.228 nan 8.380 nan 0.000 0.499 40 T N 0.348 115.018 114.554 0.194 0.000 3.035 40 T HA -0.043 3.297 4.350 -1.683 0.000 0.268 40 T C 0.957 175.734 174.700 0.129 0.000 1.109 40 T CA 0.976 63.178 62.100 0.170 0.000 1.119 40 T CB 0.118 69.107 68.868 0.203 0.000 0.900 40 T HN 0.392 nan 8.240 nan 0.000 0.503 41 Q N 0.683 120.549 119.800 0.110 0.000 2.319 41 Q HA 0.453 3.783 4.340 -1.683 0.000 0.202 41 Q C 0.876 176.930 176.000 0.089 0.000 0.896 41 Q CA 0.056 55.916 55.803 0.096 0.000 0.942 41 Q CB 0.309 29.091 28.738 0.074 0.000 1.083 41 Q HN 0.723 nan 8.270 nan 0.000 0.510 42 A N 2.120 124.991 122.820 0.086 0.000 2.546 42 A HA 0.247 3.558 4.320 -1.683 0.000 0.243 42 A C 0.425 178.037 177.584 0.047 0.000 1.063 42 A CA 0.483 52.557 52.037 0.061 0.000 0.757 42 A CB -0.076 18.961 19.000 0.061 0.000 0.991 42 A HN 0.219 nan 8.150 nan 0.000 0.503 43 T N 0.097 114.652 114.554 0.001 0.000 2.916 43 T HA 0.587 3.927 4.350 -1.683 0.000 0.298 43 T C -0.903 173.741 174.700 -0.092 0.000 1.031 43 T CA -0.870 61.180 62.100 -0.085 0.000 0.993 43 T CB 1.448 70.260 68.868 -0.094 0.000 1.045 43 T HN 0.624 nan 8.240 nan 0.000 0.454 44 N N 1.409 120.025 118.700 -0.140 0.000 2.504 44 N HA 0.342 4.073 4.740 -1.683 0.000 0.280 44 N C -0.894 174.545 175.510 -0.117 0.000 1.052 44 N CA -0.652 52.344 53.050 -0.088 0.000 0.887 44 N CB 1.301 39.764 38.487 -0.039 0.000 1.323 44 N HN 0.461 nan 8.380 nan 0.000 0.509 45 R N 2.717 123.164 120.500 -0.088 0.000 2.234 45 R HA 0.337 3.668 4.340 -1.683 0.000 0.324 45 R C -0.576 175.701 176.300 -0.040 0.000 1.054 45 R CA -0.180 55.875 56.100 -0.075 0.000 0.912 45 R CB -0.337 29.930 30.300 -0.055 0.000 1.030 45 R HN 0.761 nan 8.270 nan 0.000 0.455 46 N N -0.112 118.570 118.700 -0.030 0.000 2.434 46 N HA 0.112 3.842 4.740 -1.683 0.000 0.266 46 N C 0.332 175.837 175.510 -0.008 0.000 1.223 46 N CA -0.375 52.669 53.050 -0.011 0.000 0.972 46 N CB 0.824 39.311 38.487 0.000 0.000 1.207 46 N HN 0.411 nan 8.380 nan 0.000 0.525 47 T N -2.442 112.111 114.554 -0.002 0.000 3.473 47 T HA 0.026 3.367 4.350 -1.683 0.000 0.247 47 T C -0.022 174.677 174.700 -0.002 0.000 1.010 47 T CA -0.127 61.972 62.100 -0.002 0.000 0.940 47 T CB -0.600 68.268 68.868 0.000 0.000 1.068 47 T HN 0.639 nan 8.240 nan 0.000 0.604 48 D N -1.002 119.396 120.400 -0.003 0.000 2.525 48 D HA 0.218 3.848 4.640 -1.683 0.000 0.231 48 D C 1.456 177.751 176.300 -0.009 0.000 1.216 48 D CA 0.210 54.207 54.000 -0.004 0.000 0.813 48 D CB -0.367 40.432 40.800 -0.001 0.000 1.108 48 D HN 0.426 nan 8.370 nan 0.000 0.524 49 G N 0.626 109.422 108.800 -0.008 0.000 2.176 49 G HA2 -0.245 2.706 3.960 -1.683 0.000 0.232 49 G HA3 -0.245 2.706 3.960 -1.683 0.000 0.232 49 G C 0.354 175.253 174.900 -0.002 0.000 0.986 49 G CA 0.413 45.509 45.100 -0.007 0.000 0.643 49 G HN 0.902 nan 8.290 nan 0.000 0.522 50 S N -0.524 115.175 115.700 -0.001 0.000 2.693 50 S HA 0.842 4.302 4.470 -1.683 0.000 0.276 50 S C -0.101 174.492 174.600 -0.012 0.000 1.192 50 S CA 0.700 58.908 58.200 0.014 0.000 0.994 50 S CB 2.425 65.639 63.200 0.023 0.000 1.012 50 S HN 0.710 nan 8.310 nan 0.000 0.550 51 T N 1.738 116.281 114.554 -0.017 0.000 2.912 51 T HA 0.460 3.800 4.350 -1.683 0.000 0.299 51 T C -1.819 172.751 174.700 -0.217 0.000 1.052 51 T CA -0.752 61.222 62.100 -0.210 0.000 0.996 51 T CB 1.454 70.030 68.868 -0.487 0.000 1.070 51 T HN 0.663 nan 8.240 nan 0.000 0.465 52 D N 1.813 122.072 120.400 -0.234 0.000 2.233 52 D HA 0.383 4.014 4.640 -1.683 0.000 0.240 52 D C -0.883 175.314 176.300 -0.172 0.000 1.074 52 D CA -0.047 53.916 54.000 -0.061 0.000 0.838 52 D CB 1.174 41.983 40.800 0.014 0.000 1.124 52 D HN 0.415 nan 8.370 nan 0.000 0.475 53 Y N 0.394 120.752 120.300 0.096 0.000 2.429 53 Y HA 0.501 4.038 4.550 -1.687 0.000 0.342 53 Y C 1.241 177.192 175.900 0.085 0.000 1.004 53 Y CA -0.358 57.791 58.100 0.083 0.000 1.075 53 Y CB 2.057 40.563 38.460 0.077 0.000 1.214 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.778 110.720 108.800 0.237 0.000 2.741 54 G HA2 -0.317 2.634 3.960 -1.683 0.000 0.222 54 G HA3 -0.317 2.634 3.960 -1.683 0.000 0.222 54 G C 0.615 175.591 174.900 0.126 0.000 1.364 54 G CA -0.025 45.174 45.100 0.165 0.000 0.866 54 G HN 0.887 nan 8.290 nan 0.000 0.555 55 I N -0.361 120.268 120.570 0.098 0.000 2.399 55 I HA -0.046 3.114 4.170 -1.683 0.000 0.254 55 I C 1.979 178.126 176.117 0.050 0.000 1.146 55 I CA 1.755 63.098 61.300 0.071 0.000 1.412 55 I CB -0.124 37.886 38.000 0.018 0.000 1.076 55 I HN 0.386 nan 8.210 nan 0.000 0.432 56 L N 0.359 121.631 121.223 0.081 0.000 2.857 56 L HA 0.201 3.531 4.340 -1.683 0.000 0.249 56 L C 0.036 177.103 176.870 0.329 0.000 1.172 56 L CA -0.223 54.693 54.840 0.128 0.000 0.980 56 L CB 0.133 42.248 42.059 0.094 0.000 1.299 56 L HN 0.167 nan 8.230 nan 0.000 0.535 57 Q N 1.367 121.303 119.800 0.227 0.000 2.426 57 Q HA -0.188 3.142 4.340 -1.683 0.000 0.359 57 Q C -0.183 175.956 176.000 0.232 0.000 1.381 57 Q CA 1.044 56.974 55.803 0.212 0.000 1.060 57 Q CB -1.483 27.365 28.738 0.183 0.000 1.253 57 Q HN 0.512 nan 8.270 nan 0.000 0.363 58 I N 1.150 121.865 120.570 0.242 0.000 2.441 58 I HA 0.073 3.233 4.170 -1.683 0.000 0.287 58 I C 1.278 177.565 176.117 0.283 0.000 1.049 58 I CA -0.077 61.336 61.300 0.188 0.000 1.381 58 I CB 0.647 38.739 38.000 0.152 0.000 1.409 58 I HN 0.193 nan 8.210 nan 0.000 0.523 59 N N 3.786 122.670 118.700 0.308 0.000 2.520 59 N HA -0.008 3.722 4.740 -1.683 0.000 0.273 59 N C 1.048 176.809 175.510 0.417 0.000 1.155 59 N CA -0.030 53.223 53.050 0.339 0.000 0.967 59 N CB 1.214 39.872 38.487 0.286 0.000 1.092 59 N HN 0.719 nan 8.380 nan 0.000 0.457 60 S N 3.735 119.637 115.700 0.338 0.000 2.481 60 S HA -0.031 3.430 4.470 -1.683 0.000 0.231 60 S C 1.613 176.273 174.600 0.100 0.000 0.996 60 S CA 0.315 58.678 58.200 0.271 0.000 0.942 60 S CB 0.032 63.445 63.200 0.356 0.000 0.768 60 S HN 0.600 nan 8.310 nan 0.000 0.520 61 R N -0.104 120.426 120.500 0.050 0.000 2.083 61 R HA -0.069 3.261 4.340 -1.683 0.000 0.237 61 R C 1.564 177.637 176.300 -0.378 0.000 1.137 61 R CA 2.234 58.237 56.100 -0.162 0.000 0.951 61 R CB -0.233 29.986 30.300 -0.135 0.000 0.851 61 R HN 0.596 nan 8.270 nan 0.000 0.434 62 W N -2.497 118.603 121.300 -0.332 0.000 2.866 62 W HA 0.131 3.782 4.660 -1.682 0.000 0.258 62 W C 1.376 177.485 176.519 -0.683 0.000 1.183 62 W CA -0.657 56.298 57.345 -0.651 0.000 1.451 62 W CB -0.099 28.687 29.460 -1.123 0.000 0.959 62 W HN 0.056 nan 8.180 nan 0.000 0.622 63 W N -0.153 121.276 121.300 0.216 0.000 2.704 63 W HA 0.200 3.871 4.660 -1.649 0.000 0.266 63 W C 0.859 177.421 176.519 0.071 0.000 1.266 63 W CA 0.121 57.543 57.345 0.129 0.000 1.377 63 W CB -0.274 29.247 29.460 0.101 0.000 1.082 63 W HN -0.308 nan 8.180 nan 0.000 0.608 64 c N -0.960 117.761 118.600 0.201 0.000 3.236 64 c HA 0.595 4.155 4.570 -1.683 0.000 0.312 64 c C -0.517 173.583 174.090 0.017 0.000 1.374 64 c CA -1.419 54.963 56.329 0.088 0.000 1.455 64 c CB 0.996 43.528 42.510 0.038 0.000 1.834 64 c HN 0.151 nan 8.230 nan 0.000 0.460 65 N N 1.166 119.856 118.700 -0.016 0.000 2.439 65 N HA 0.341 4.071 4.740 -1.683 0.000 0.249 65 N C 0.074 175.554 175.510 -0.050 0.000 1.003 65 N CA -0.116 52.916 53.050 -0.031 0.000 0.942 65 N CB 0.758 39.229 38.487 -0.026 0.000 1.115 65 N HN 0.830 nan 8.380 nan 0.000 0.505 66 D N 2.461 122.841 120.400 -0.033 0.000 2.388 66 D HA 0.200 3.830 4.640 -1.683 0.000 0.221 66 D C 1.117 177.412 176.300 -0.008 0.000 1.133 66 D CA 0.054 54.041 54.000 -0.021 0.000 0.831 66 D CB -0.478 40.351 40.800 0.048 0.000 0.962 66 D HN 0.694 nan 8.370 nan 0.000 0.502 67 G N 0.993 109.781 108.800 -0.019 0.000 2.205 67 G HA2 -0.398 2.552 3.960 -1.683 0.000 0.261 67 G HA3 -0.398 2.552 3.960 -1.683 0.000 0.261 67 G C 1.326 176.218 174.900 -0.015 0.000 0.980 67 G CA 0.317 45.408 45.100 -0.015 0.000 0.632 67 G HN 0.440 nan 8.290 nan 0.000 0.533 68 R N 0.061 120.551 120.500 -0.017 0.000 2.173 68 R HA 0.157 3.487 4.340 -1.683 0.000 0.208 68 R C 1.008 177.286 176.300 -0.037 0.000 1.035 68 R CA 1.520 57.606 56.100 -0.022 0.000 1.004 68 R CB 0.187 30.475 30.300 -0.019 0.000 0.917 68 R HN 0.643 nan 8.270 nan 0.000 0.462 69 T N -0.865 113.661 114.554 -0.046 0.000 3.583 69 T HA 0.307 3.648 4.350 -1.683 0.000 0.266 69 T C -2.822 171.845 174.700 -0.055 0.000 1.296 69 T CA -1.809 60.255 62.100 -0.059 0.000 1.668 69 T CB 1.280 70.095 68.868 -0.088 0.000 0.832 69 T HN -0.187 nan 8.240 nan 0.000 0.649 70 P HA 0.407 nan 4.420 nan 0.000 0.268 70 P C 1.308 178.588 177.300 -0.033 0.000 1.205 70 P CA 1.098 64.178 63.100 -0.032 0.000 0.771 70 P CB 0.332 32.017 31.700 -0.024 0.000 0.858 71 G N 0.913 109.696 108.800 -0.029 0.000 2.199 71 G HA2 -0.234 2.717 3.960 -1.683 0.000 0.254 71 G HA3 -0.234 2.717 3.960 -1.683 0.000 0.254 71 G C 0.380 175.259 174.900 -0.035 0.000 0.982 71 G CA 0.299 45.384 45.100 -0.026 0.000 0.632 71 G HN 0.810 nan 8.290 nan 0.000 0.529 72 S N -0.465 115.202 115.700 -0.055 0.000 2.509 72 S HA 0.735 4.195 4.470 -1.683 0.000 0.297 72 S C 1.354 175.896 174.600 -0.097 0.000 1.118 72 S CA 0.667 58.817 58.200 -0.083 0.000 1.074 72 S CB 1.080 64.210 63.200 -0.115 0.000 1.038 72 S HN 0.746 nan 8.310 nan 0.000 0.498 73 R N 2.245 122.685 120.500 -0.101 0.000 3.731 73 R HA -0.310 3.020 4.340 -1.683 0.000 0.488 73 R C 0.012 176.295 176.300 -0.028 0.000 0.241 73 R CA 1.600 57.653 56.100 -0.079 0.000 1.531 73 R CB -1.305 28.840 30.300 -0.260 0.000 0.923 73 R HN 0.923 nan 8.270 nan 0.000 0.596 74 N N 0.644 119.320 118.700 -0.039 0.000 2.696 74 N HA -0.189 3.541 4.740 -1.683 0.000 0.256 74 N C 0.287 175.836 175.510 0.065 0.000 1.031 74 N CA 1.157 54.217 53.050 0.017 0.000 0.730 74 N CB -0.798 37.692 38.487 0.004 0.000 0.894 74 N HN 0.438 nan 8.380 nan 0.000 0.544 75 L N -1.245 120.027 121.223 0.082 0.000 2.261 75 L HA -0.183 3.148 4.340 -1.683 0.000 0.216 75 L C 1.940 178.945 176.870 0.226 0.000 1.114 75 L CA 1.335 56.260 54.840 0.142 0.000 0.777 75 L CB -0.308 41.805 42.059 0.090 0.000 0.910 75 L HN 0.527 nan 8.230 nan 0.000 0.440 76 c N -0.577 118.182 118.600 0.264 0.000 2.697 76 c HA 0.129 3.690 4.570 -1.683 0.000 0.267 76 c C 1.315 175.472 174.090 0.111 0.000 1.278 76 c CA -0.490 55.959 56.329 0.201 0.000 1.708 76 c CB -1.640 41.001 42.510 0.217 0.000 1.860 76 c HN 0.721 nan 8.230 nan 0.000 0.589 77 N N 1.197 119.952 118.700 0.091 0.000 2.696 77 N HA -0.203 3.527 4.740 -1.683 0.000 0.256 77 N C -0.653 174.878 175.510 0.035 0.000 1.031 77 N CA 1.106 54.187 53.050 0.052 0.000 0.730 77 N CB -1.311 37.203 38.487 0.045 0.000 0.894 77 N HN 0.755 nan 8.380 nan 0.000 0.544 78 I N -3.931 116.658 120.570 0.031 0.000 2.908 78 I HA 0.663 3.824 4.170 -1.683 0.000 0.300 78 I C -2.753 173.354 176.117 -0.016 0.000 1.385 78 I CA -2.216 59.089 61.300 0.007 0.000 1.004 78 I CB 2.507 40.512 38.000 0.008 0.000 1.309 78 I HN -0.212 nan 8.210 nan 0.000 0.449 79 P HA 0.175 nan 4.420 nan 0.000 0.275 79 P C 0.505 177.725 177.300 -0.133 0.000 1.227 79 P CA -0.203 62.854 63.100 -0.072 0.000 0.781 79 P CB 1.313 32.978 31.700 -0.059 0.000 0.906 80 c N 1.658 120.120 118.600 -0.231 0.000 2.403 80 c HA -0.142 3.419 4.570 -1.683 0.000 0.279 80 c C 2.927 176.708 174.090 -0.514 0.000 1.269 80 c CA 1.882 57.912 56.329 -0.499 0.000 1.774 80 c CB -1.920 40.039 42.510 -0.918 0.000 1.993 80 c HN 0.722 nan 8.230 nan 0.000 0.496 81 S N 1.707 117.222 115.700 -0.308 0.000 2.440 81 S HA -0.101 3.360 4.470 -1.683 0.000 0.238 81 S C 1.847 176.396 174.600 -0.086 0.000 1.010 81 S CA 1.314 59.421 58.200 -0.155 0.000 0.972 81 S CB -0.447 62.709 63.200 -0.074 0.000 0.774 81 S HN 0.657 nan 8.310 nan 0.000 0.501 82 A N 1.540 124.307 122.820 -0.088 0.000 2.067 82 A HA 0.273 3.584 4.320 -1.683 0.000 0.219 82 A C 2.094 179.662 177.584 -0.027 0.000 1.158 82 A CA 0.883 52.894 52.037 -0.043 0.000 0.661 82 A CB -0.656 18.321 19.000 -0.037 0.000 0.801 82 A HN 0.588 nan 8.150 nan 0.000 0.452 83 L N -0.945 120.255 121.223 -0.039 0.000 2.554 83 L HA 0.098 3.428 4.340 -1.683 0.000 0.226 83 L C 1.391 178.303 176.870 0.070 0.000 1.137 83 L CA 0.220 55.071 54.840 0.019 0.000 0.863 83 L CB -0.126 41.962 42.059 0.048 0.000 0.985 83 L HN 0.321 nan 8.230 nan 0.000 0.451 84 L N -1.402 119.859 121.223 0.062 0.000 2.640 84 L HA 0.148 3.478 4.340 -1.683 0.000 0.230 84 L C 1.223 178.137 176.870 0.073 0.000 1.123 84 L CA -0.162 54.737 54.840 0.099 0.000 0.900 84 L CB 0.299 42.430 42.059 0.121 0.000 1.146 84 L HN 0.083 nan 8.230 nan 0.000 0.484 85 S N -0.959 114.772 115.700 0.051 0.000 2.585 85 S HA 0.080 3.541 4.470 -1.683 0.000 0.273 85 S C 1.395 176.039 174.600 0.073 0.000 1.339 85 S CA -0.334 57.894 58.200 0.047 0.000 1.028 85 S CB 1.446 64.663 63.200 0.028 0.000 0.906 85 S HN 0.169 nan 8.310 nan 0.000 0.528 86 S N 1.615 117.355 115.700 0.066 0.000 2.481 86 S HA -0.018 3.443 4.470 -1.683 0.000 0.231 86 S C 0.308 174.990 174.600 0.136 0.000 0.996 86 S CA 0.512 58.764 58.200 0.087 0.000 0.942 86 S CB -0.300 62.909 63.200 0.014 0.000 0.768 86 S HN 0.819 nan 8.310 nan 0.000 0.520 87 D N 1.571 122.024 120.400 0.090 0.000 2.347 87 D HA 0.127 3.757 4.640 -1.683 0.000 0.235 87 D C 1.033 177.351 176.300 0.030 0.000 1.149 87 D CA -0.522 53.527 54.000 0.081 0.000 0.850 87 D CB 0.375 41.205 40.800 0.050 0.000 1.061 87 D HN 0.325 nan 8.370 nan 0.000 0.487 88 I N 0.920 121.484 120.570 -0.011 0.000 3.444 88 I HA -0.035 3.125 4.170 -1.683 0.000 0.287 88 I C 1.166 177.084 176.117 -0.332 0.000 1.302 88 I CA -0.028 61.172 61.300 -0.168 0.000 1.368 88 I CB -0.313 37.518 38.000 -0.282 0.000 1.048 88 I HN 0.113 nan 8.210 nan 0.000 0.487 89 T N 1.990 116.360 114.554 -0.308 0.000 2.624 89 T HA -0.261 3.080 4.350 -1.683 0.000 0.268 89 T C 2.165 176.741 174.700 -0.207 0.000 1.041 89 T CA 2.250 64.158 62.100 -0.320 0.000 1.159 89 T CB -0.378 68.473 68.868 -0.028 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 1.138 123.889 122.820 -0.115 0.000 1.883 90 A HA -0.116 3.195 4.320 -1.683 0.000 0.217 90 A C 2.653 180.183 177.584 -0.090 0.000 1.186 90 A CA 2.132 54.123 52.037 -0.076 0.000 0.624 90 A CB -0.973 18.003 19.000 -0.040 0.000 0.822 90 A HN 0.445 nan 8.150 nan 0.000 0.444 91 S N -0.666 114.972 115.700 -0.103 0.000 2.368 91 S HA -0.119 3.341 4.470 -1.683 0.000 0.225 91 S C 1.894 176.401 174.600 -0.155 0.000 1.030 91 S CA 1.403 59.551 58.200 -0.087 0.000 0.999 91 S CB -0.392 62.765 63.200 -0.073 0.000 0.844 91 S HN 0.336 nan 8.310 nan 0.000 0.459 92 V N 2.715 122.466 119.914 -0.271 0.000 2.358 92 V HA -0.130 2.981 4.120 -1.683 0.000 0.246 92 V C 2.084 177.983 176.094 -0.326 0.000 1.047 92 V CA 1.471 63.545 62.300 -0.376 0.000 1.035 92 V CB -0.683 30.832 31.823 -0.513 0.000 0.658 92 V HN 0.414 nan 8.190 nan 0.000 0.452 93 N N -0.755 117.803 118.700 -0.236 0.000 2.188 93 N HA -0.156 3.575 4.740 -1.683 0.000 0.184 93 N C 1.809 177.245 175.510 -0.123 0.000 1.018 93 N CA 1.638 54.584 53.050 -0.175 0.000 0.858 93 N CB -0.744 37.682 38.487 -0.103 0.000 0.989 93 N HN 0.538 nan 8.380 nan 0.000 0.426 94 c N 0.780 119.327 118.600 -0.088 0.000 2.457 94 c HA 0.195 3.755 4.570 -1.683 0.000 0.278 94 c C 2.704 176.733 174.090 -0.101 0.000 1.309 94 c CA 0.881 57.181 56.329 -0.048 0.000 1.735 94 c CB -1.172 41.335 42.510 -0.004 0.000 1.992 94 c HN 0.453 nan 8.230 nan 0.000 0.493 95 A N 0.175 122.954 122.820 -0.069 0.000 1.972 95 A HA -0.166 3.144 4.320 -1.683 0.000 0.219 95 A C 2.197 179.817 177.584 0.061 0.000 1.169 95 A CA 1.695 53.789 52.037 0.095 0.000 0.635 95 A CB -0.551 18.478 19.000 0.048 0.000 0.810 95 A HN 0.749 nan 8.150 nan 0.000 0.446 96 K N -0.245 120.062 120.400 -0.154 0.000 2.097 96 K HA -0.118 3.193 4.320 -1.683 0.000 0.206 96 K C 2.026 178.691 176.600 0.108 0.000 1.049 96 K CA 1.569 57.766 56.287 -0.150 0.000 0.933 96 K CB -0.111 32.099 32.500 -0.483 0.000 0.717 96 K HN 0.435 nan 8.250 nan 0.000 0.442 97 K N 0.541 120.954 120.400 0.021 0.000 2.062 97 K HA -0.025 3.285 4.320 -1.683 0.000 0.205 97 K C 2.083 178.662 176.600 -0.034 0.000 1.051 97 K CA 0.976 57.298 56.287 0.059 0.000 0.941 97 K CB -0.034 32.524 32.500 0.097 0.000 0.719 97 K HN 0.076 nan 8.250 nan 0.000 0.440 98 I N 0.575 120.962 120.570 -0.305 0.000 2.179 98 I HA -0.260 2.900 4.170 -1.683 0.000 0.242 98 I C 2.293 178.287 176.117 -0.205 0.000 1.088 98 I CA 0.972 61.899 61.300 -0.622 0.000 1.357 98 I CB -0.199 37.200 38.000 -1.002 0.000 1.051 98 I HN -0.019 nan 8.210 nan 0.000 0.409 99 V N -0.072 119.895 119.914 0.088 0.000 2.913 99 V HA -0.182 2.928 4.120 -1.683 0.000 0.260 99 V C 1.954 178.149 176.094 0.168 0.000 1.098 99 V CA 1.997 64.418 62.300 0.201 0.000 1.121 99 V CB -0.104 32.001 31.823 0.471 0.000 0.714 99 V HN 0.380 nan 8.190 nan 0.000 0.487 100 S N -0.782 115.014 115.700 0.160 0.000 2.556 100 S HA 0.040 3.501 4.470 -1.683 0.000 0.216 100 S C 1.199 175.851 174.600 0.086 0.000 0.970 100 S CA 0.393 58.671 58.200 0.130 0.000 0.912 100 S CB 0.051 63.344 63.200 0.155 0.000 0.790 100 S HN 0.666 nan 8.310 nan 0.000 0.504 101 D N 1.221 121.663 120.400 0.070 0.000 2.352 101 D HA 0.184 3.814 4.640 -1.683 0.000 0.232 101 D C 1.427 177.744 176.300 0.028 0.000 1.055 101 D CA 0.780 54.823 54.000 0.072 0.000 0.891 101 D CB -0.282 40.606 40.800 0.148 0.000 0.897 101 D HN 0.432 nan 8.370 nan 0.000 0.529 102 G N 0.502 109.318 108.800 0.027 0.000 2.201 102 G HA2 -0.281 2.669 3.960 -1.683 0.000 0.212 102 G HA3 -0.281 2.669 3.960 -1.683 0.000 0.212 102 G C 0.795 175.703 174.900 0.013 0.000 0.994 102 G CA 0.142 45.251 45.100 0.016 0.000 0.644 102 G HN 0.452 nan 8.290 nan 0.000 0.508 103 N N 0.236 118.937 118.700 0.001 0.000 2.197 103 N HA 0.386 4.116 4.740 -1.683 0.000 0.228 103 N C 1.511 177.021 175.510 0.000 0.000 1.212 103 N CA 0.943 53.992 53.050 -0.001 0.000 0.883 103 N CB 0.410 38.879 38.487 -0.031 0.000 1.107 103 N HN 1.130 nan 8.380 nan 0.000 0.519 104 G N 1.820 110.636 108.800 0.026 0.000 2.594 104 G HA2 -0.350 2.600 3.960 -1.683 0.000 0.297 104 G HA3 -0.350 2.600 3.960 -1.683 0.000 0.297 104 G C 0.548 175.306 174.900 -0.235 0.000 1.273 104 G CA 0.313 45.428 45.100 0.025 0.000 0.974 104 G HN 0.278 nan 8.290 nan 0.000 0.552 105 M N 1.479 120.670 119.600 -0.681 0.000 2.618 105 M HA 0.067 3.538 4.480 -1.683 0.000 0.240 105 M C 1.841 177.918 176.300 -0.373 0.000 1.123 105 M CA 0.242 55.027 55.300 -0.858 0.000 1.060 105 M CB -0.269 30.968 32.600 -2.271 0.000 1.535 105 M HN 0.446 nan 8.290 nan 0.000 0.507 106 N N 1.039 119.675 118.700 -0.107 0.000 2.573 106 N HA -0.033 3.698 4.740 -1.683 0.000 0.187 106 N C 1.511 177.052 175.510 0.051 0.000 1.107 106 N CA 0.725 53.870 53.050 0.159 0.000 0.918 106 N CB 0.104 38.684 38.487 0.156 0.000 0.966 106 N HN 0.341 nan 8.380 nan 0.000 0.448 107 A N -0.257 122.485 122.820 -0.130 0.000 2.168 107 A HA -0.066 3.244 4.320 -1.683 0.000 0.215 107 A C 0.491 177.827 177.584 -0.413 0.000 1.152 107 A CA 0.315 52.144 52.037 -0.347 0.000 0.716 107 A CB -0.104 18.488 19.000 -0.680 0.000 0.794 107 A HN 0.256 nan 8.150 nan 0.000 0.465 108 W N -0.321 120.955 121.300 -0.041 0.000 2.278 108 W HA 0.350 4.179 4.660 -1.385 0.000 0.317 108 W C 0.987 177.576 176.519 0.118 0.000 1.030 108 W CA -0.920 56.437 57.345 0.020 0.000 1.334 108 W CB 1.229 30.671 29.460 -0.029 0.000 1.215 108 W HN 0.002 nan 8.180 nan 0.000 0.405 109 V N 4.824 124.871 119.914 0.223 0.000 2.332 109 V HA -0.306 2.805 4.120 -1.683 0.000 0.248 109 V C 2.038 178.225 176.094 0.155 0.000 1.055 109 V CA 3.030 65.426 62.300 0.161 0.000 1.038 109 V CB -0.329 31.549 31.823 0.091 0.000 0.651 109 V HN 0.597 nan 8.190 nan 0.000 0.450 110 A N -1.172 121.759 122.820 0.186 0.000 1.933 110 A HA -0.273 3.038 4.320 -1.683 0.000 0.218 110 A C 1.944 179.595 177.584 0.112 0.000 1.175 110 A CA 1.987 54.100 52.037 0.128 0.000 0.628 110 A CB -1.058 18.051 19.000 0.182 0.000 0.814 110 A HN 0.875 nan 8.150 nan 0.000 0.444 111 W N 1.453 122.778 121.300 0.042 0.000 2.379 111 W HA -0.239 3.811 4.660 -1.017 0.000 0.307 111 W C 2.445 178.947 176.519 -0.029 0.000 1.200 111 W CA 2.176 59.509 57.345 -0.020 0.000 1.297 111 W CB -0.164 29.258 29.460 -0.063 0.000 1.140 111 W HN 0.383 nan 8.180 nan 0.000 0.507 112 R N 0.317 120.908 120.500 0.152 0.000 2.193 112 R HA -0.079 3.251 4.340 -1.683 0.000 0.229 112 R C 1.410 177.577 176.300 -0.221 0.000 1.110 112 R CA 2.138 58.179 56.100 -0.097 0.000 0.988 112 R CB -1.007 29.410 30.300 0.195 0.000 0.871 112 R HN 0.351 nan 8.270 nan 0.000 0.458 113 N N -0.580 118.015 118.700 -0.175 0.000 2.432 113 N HA 0.076 3.807 4.740 -1.683 0.000 0.174 113 N C 1.027 176.360 175.510 -0.294 0.000 1.037 113 N CA 0.216 53.151 53.050 -0.192 0.000 0.892 113 N CB 0.365 38.774 38.487 -0.130 0.000 1.049 113 N HN 0.168 nan 8.380 nan 0.000 0.442 114 R N -0.670 119.590 120.500 -0.400 0.000 2.446 114 R HA 0.313 3.644 4.340 -1.683 0.000 0.254 114 R C 0.790 176.844 176.300 -0.410 0.000 0.918 114 R CA 0.220 55.992 56.100 -0.548 0.000 1.069 114 R CB 0.196 29.786 30.300 -1.185 0.000 1.194 114 R HN 0.256 nan 8.270 nan 0.000 0.534 115 c N 0.763 119.072 118.600 -0.485 0.000 2.478 115 c HA 0.197 3.757 4.570 -1.683 0.000 0.397 115 c C 1.218 174.921 174.090 -0.645 0.000 1.360 115 c CA -0.432 55.608 56.329 -0.481 0.000 2.191 115 c CB 0.170 42.301 42.510 -0.633 0.000 2.654 115 c HN 0.280 nan 8.230 nan 0.000 0.548 116 K N 1.203 120.932 120.400 -1.117 0.000 2.484 116 K HA 0.336 3.646 4.320 -1.683 0.000 0.280 116 K C 1.105 177.485 176.600 -0.366 0.000 1.013 116 K CA 1.349 57.099 56.287 -0.895 0.000 1.029 116 K CB -0.163 31.755 32.500 -0.970 0.000 0.902 116 K HN 0.629 nan 8.250 nan 0.000 0.481 117 G N 2.283 110.971 108.800 -0.186 0.000 2.159 117 G HA2 -0.284 2.667 3.960 -1.683 0.000 0.256 117 G HA3 -0.284 2.667 3.960 -1.683 0.000 0.256 117 G C 0.094 174.960 174.900 -0.056 0.000 0.977 117 G CA 0.607 45.652 45.100 -0.091 0.000 0.652 117 G HN 0.923 nan 8.290 nan 0.000 0.531 118 T N -2.621 111.905 114.554 -0.047 0.000 2.940 118 T HA 0.588 3.928 4.350 -1.683 0.000 0.288 118 T C -0.540 174.196 174.700 0.060 0.000 1.045 118 T CA 0.052 62.157 62.100 0.010 0.000 1.018 118 T CB 2.348 71.239 68.868 0.038 0.000 1.151 118 T HN 0.014 nan 8.240 nan 0.000 0.529 119 D N 1.627 122.067 120.400 0.067 0.000 2.470 119 D HA 0.140 3.770 4.640 -1.683 0.000 0.226 119 D C 1.643 178.028 176.300 0.141 0.000 1.196 119 D CA -0.600 53.447 54.000 0.079 0.000 0.979 119 D CB 0.100 40.922 40.800 0.038 0.000 1.059 119 D HN 0.522 nan 8.370 nan 0.000 0.515 120 V N 1.438 121.483 119.914 0.219 0.000 3.241 120 V HA -0.196 2.915 4.120 -1.683 0.000 0.269 120 V C 1.728 178.022 176.094 0.333 0.000 1.151 120 V CA 1.037 63.574 62.300 0.395 0.000 1.158 120 V CB -0.847 31.188 31.823 0.352 0.000 0.764 120 V HN 0.374 nan 8.190 nan 0.000 0.508 121 Q N 1.139 121.047 119.800 0.181 0.000 2.291 121 Q HA -0.021 3.309 4.340 -1.683 0.000 0.206 121 Q C 2.427 178.476 176.000 0.081 0.000 0.976 121 Q CA 1.534 57.415 55.803 0.130 0.000 0.875 121 Q CB -0.387 28.399 28.738 0.080 0.000 0.927 121 Q HN 0.785 nan 8.270 nan 0.000 0.450 122 A N 0.031 122.852 122.820 0.001 0.000 2.019 122 A HA -0.164 3.146 4.320 -1.683 0.000 0.219 122 A C 1.254 178.692 177.584 -0.244 0.000 1.164 122 A CA 0.822 52.757 52.037 -0.169 0.000 0.644 122 A CB -0.790 18.026 19.000 -0.308 0.000 0.805 122 A HN 0.528 nan 8.150 nan 0.000 0.449 123 W N -0.001 121.345 121.300 0.077 0.000 2.595 123 W HA 0.107 3.799 4.660 -1.612 0.000 0.257 123 W C 1.577 178.138 176.519 0.069 0.000 1.267 123 W CA 0.806 58.204 57.345 0.088 0.000 1.300 123 W CB -0.091 29.437 29.460 0.114 0.000 1.120 123 W HN 0.494 nan 8.180 nan 0.000 0.618 124 I N -1.802 118.891 120.570 0.205 0.000 4.081 124 I HA 0.335 3.496 4.170 -1.683 0.000 0.333 124 I C 0.997 177.157 176.117 0.071 0.000 1.413 124 I CA -0.636 60.745 61.300 0.136 0.000 1.110 124 I CB -0.368 37.712 38.000 0.133 0.000 1.082 124 I HN -0.291 nan 8.210 nan 0.000 0.402 125 R N 2.156 122.678 120.500 0.037 0.000 2.537 125 R HA 0.316 3.647 4.340 -1.683 0.000 0.280 125 R C 1.195 177.499 176.300 0.008 0.000 1.058 125 R CA 1.359 57.463 56.100 0.007 0.000 1.057 125 R CB 0.390 30.670 30.300 -0.032 0.000 0.973 125 R HN 0.540 nan 8.270 nan 0.000 0.438 126 G N 2.394 111.199 108.800 0.009 0.000 2.205 126 G HA2 -0.343 2.607 3.960 -1.683 0.000 0.261 126 G HA3 -0.343 2.607 3.960 -1.683 0.000 0.261 126 G C 0.814 175.723 174.900 0.016 0.000 0.980 126 G CA 0.277 45.382 45.100 0.008 0.000 0.632 126 G HN 0.692 nan 8.290 nan 0.000 0.533 127 c N 0.699 119.313 118.600 0.024 0.000 2.485 127 c HA 0.232 3.793 4.570 -1.683 0.000 0.278 127 c C 1.822 175.925 174.090 0.021 0.000 1.356 127 c CA 0.608 56.953 56.329 0.025 0.000 1.747 127 c CB -0.711 41.820 42.510 0.036 0.000 2.001 127 c HN 0.712 nan 8.230 nan 0.000 0.501 128 R N 0.480 120.993 120.500 0.022 0.000 3.266 128 R HA -0.204 3.126 4.340 -1.683 0.000 0.245 128 R C -0.283 176.027 176.300 0.016 0.000 0.941 128 R CA 0.114 56.225 56.100 0.018 0.000 0.638 128 R CB -2.309 27.999 30.300 0.013 0.000 1.019 128 R HN 0.565 nan 8.270 nan 0.000 0.462 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 3.330 4.340 -1.683 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502