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 1gpq_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGc 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 0.000 176.624 176.600 0.039 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 1 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 2 V N 4.761 124.687 119.914 0.020 0.000 2.328 2 V HA 0.421 4.537 4.120 -0.005 0.000 0.278 2 V C -0.350 175.803 176.094 0.099 0.000 1.021 2 V CA -0.582 61.788 62.300 0.117 0.000 0.838 2 V CB 0.483 32.367 31.823 0.102 0.000 0.999 2 V HN 0.575 nan 8.190 nan 0.000 0.447 3 F N 2.667 122.660 119.950 0.071 0.000 2.450 3 F HA 0.530 5.054 4.527 -0.006 0.000 0.339 3 F C 1.336 177.122 175.800 -0.024 0.000 1.146 3 F CA 0.633 58.626 58.000 -0.012 0.000 1.267 3 F CB 0.818 39.753 39.000 -0.108 0.000 1.178 3 F HN 0.545 nan 8.300 nan 0.000 0.585 4 G N 1.920 110.801 108.800 0.135 0.000 2.507 4 G HA2 0.198 4.154 3.960 -0.005 0.000 0.271 4 G HA3 0.198 4.154 3.960 -0.005 0.000 0.271 4 G C 0.761 175.590 174.900 -0.119 0.000 1.189 4 G CA -0.577 44.559 45.100 0.061 0.000 0.859 4 G HN 0.791 nan 8.290 nan 0.000 0.542 5 R N 0.176 120.594 120.500 -0.136 0.000 2.080 5 R HA -0.129 4.207 4.340 -0.005 0.000 0.236 5 R C 2.326 178.520 176.300 -0.177 0.000 1.137 5 R CA 2.161 58.077 56.100 -0.307 0.000 0.943 5 R CB -0.629 29.734 30.300 0.105 0.000 0.846 5 R HN 0.547 nan 8.270 nan 0.000 0.431 6 c N 0.632 119.206 118.600 -0.043 0.000 2.440 6 c HA -0.024 4.543 4.570 -0.005 0.000 0.278 6 c C 2.541 176.624 174.090 -0.010 0.000 1.295 6 c CA 0.730 57.051 56.329 -0.013 0.000 1.738 6 c CB -0.773 41.744 42.510 0.012 0.000 1.987 6 c HN 0.656 nan 8.230 nan 0.000 0.492 7 E N 0.668 120.878 120.200 0.018 0.000 2.058 7 E HA -0.252 4.094 4.350 -0.005 0.000 0.194 7 E C 2.044 178.710 176.600 0.111 0.000 0.997 7 E CA 1.224 57.685 56.400 0.103 0.000 0.801 7 E CB -0.185 29.615 29.700 0.167 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 L N 0.817 122.012 121.223 -0.046 0.000 2.056 8 L HA -0.033 4.304 4.340 -0.005 0.000 0.207 8 L C 2.304 179.023 176.870 -0.252 0.000 1.078 8 L CA 2.078 56.689 54.840 -0.383 0.000 0.749 8 L CB -0.748 40.898 42.059 -0.687 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.335 122.389 122.820 -0.159 0.000 1.908 9 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 9 A C 2.456 180.016 177.584 -0.039 0.000 1.181 9 A CA 2.090 54.088 52.037 -0.065 0.000 0.627 9 A CB -1.241 17.758 19.000 -0.002 0.000 0.818 9 A HN 0.576 nan 8.150 nan 0.000 0.445 10 A N -0.351 122.457 122.820 -0.021 0.000 1.902 10 A HA 0.183 4.500 4.320 -0.005 0.000 0.217 10 A C 2.506 180.093 177.584 0.005 0.000 1.181 10 A CA 2.071 54.109 52.037 0.001 0.000 0.623 10 A CB -0.987 18.024 19.000 0.019 0.000 0.818 10 A HN 1.077 nan 8.150 nan 0.000 0.443 11 A N -0.506 122.318 122.820 0.007 0.000 1.902 11 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 11 A C 2.254 179.873 177.584 0.058 0.000 1.181 11 A CA 1.799 53.869 52.037 0.056 0.000 0.623 11 A CB -0.537 18.469 19.000 0.011 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.918 118.631 119.600 -0.085 0.000 2.175 12 M HA -0.134 4.342 4.480 -0.005 0.000 0.264 12 M C 2.260 178.506 176.300 -0.090 0.000 1.063 12 M CA 1.869 57.086 55.300 -0.138 0.000 1.119 12 M CB -0.256 32.229 32.600 -0.191 0.000 1.377 12 M HN 0.469 nan 8.290 nan 0.000 0.415 13 K N 0.563 120.935 120.400 -0.047 0.000 2.057 13 K HA -0.121 4.196 4.320 -0.005 0.000 0.206 13 K C 2.009 178.584 176.600 -0.043 0.000 1.050 13 K CA 1.204 57.471 56.287 -0.033 0.000 0.935 13 K CB 0.058 32.553 32.500 -0.008 0.000 0.715 13 K HN 0.256 nan 8.250 nan 0.000 0.439 14 R N -0.540 119.934 120.500 -0.043 0.000 2.120 14 R HA -0.126 4.210 4.340 -0.005 0.000 0.234 14 R C 1.475 177.650 176.300 -0.208 0.000 1.123 14 R CA 1.461 57.493 56.100 -0.114 0.000 0.975 14 R CB -0.321 29.898 30.300 -0.135 0.000 0.866 14 R HN 0.393 nan 8.270 nan 0.000 0.446 15 H N -1.048 117.947 119.070 -0.125 0.000 2.533 15 H HA 0.167 4.720 4.556 -0.005 0.000 0.271 15 H C 0.908 176.120 175.328 -0.193 0.000 1.000 15 H CA 0.607 56.560 56.048 -0.158 0.000 1.149 15 H CB 0.565 30.208 29.762 -0.198 0.000 1.375 15 H HN 0.455 nan 8.280 nan 0.000 0.582 16 G N 0.546 109.296 108.800 -0.083 0.000 2.160 16 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.244 16 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.244 16 G C 0.871 175.690 174.900 -0.135 0.000 1.022 16 G CA 0.418 45.471 45.100 -0.079 0.000 0.741 16 G HN 0.456 nan 8.290 nan 0.000 0.508 17 L N -0.272 120.791 121.223 -0.267 0.000 2.446 17 L HA 0.160 4.497 4.340 -0.005 0.000 0.219 17 L C 1.303 178.090 176.870 -0.137 0.000 1.116 17 L CA 0.282 54.828 54.840 -0.490 0.000 0.844 17 L CB 0.025 41.476 42.059 -1.014 0.000 0.970 17 L HN 0.249 nan 8.230 nan 0.000 0.457 18 D N 1.466 121.866 120.400 0.000 0.000 2.349 18 D HA -0.053 4.583 4.640 -0.005 0.000 0.266 18 D C 0.408 176.817 176.300 0.183 0.000 1.293 18 D CA 0.443 54.522 54.000 0.132 0.000 0.926 18 D CB 0.075 40.928 40.800 0.087 0.000 1.090 18 D HN 0.082 nan 8.370 nan 0.000 0.502 19 N N 2.466 121.335 118.700 0.281 0.000 2.829 19 N HA -0.297 4.440 4.740 -0.005 0.000 0.250 19 N C -0.662 175.000 175.510 0.253 0.000 1.090 19 N CA 0.277 53.471 53.050 0.239 0.000 0.781 19 N CB -2.042 36.523 38.487 0.129 0.000 1.124 19 N HN 0.539 nan 8.380 nan 0.000 0.559 20 Y N 2.672 123.110 120.300 0.229 0.000 2.650 20 Y HA 0.049 4.595 4.550 -0.006 0.000 0.331 20 Y C 1.295 177.382 175.900 0.311 0.000 1.165 20 Y CA 0.478 58.691 58.100 0.188 0.000 1.473 20 Y CB 0.432 38.935 38.460 0.072 0.000 1.224 20 Y HN 0.055 nan 8.280 nan 0.000 0.533 21 R N 3.983 124.326 120.500 -0.262 0.000 3.758 21 R HA -0.210 4.127 4.340 -0.005 0.000 0.299 21 R C 0.990 177.261 176.300 -0.050 0.000 1.182 21 R CA 1.010 57.036 56.100 -0.123 0.000 0.809 21 R CB -2.167 28.156 30.300 0.037 0.000 1.249 21 R HN 1.468 nan 8.270 nan 0.000 0.497 22 G N -1.598 107.176 108.800 -0.044 0.000 2.159 22 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.256 22 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.256 22 G C -0.275 174.512 174.900 -0.188 0.000 0.977 22 G CA 0.426 45.442 45.100 -0.140 0.000 0.652 22 G HN 0.355 nan 8.290 nan 0.000 0.531 23 Y N 2.428 122.820 120.300 0.154 0.000 2.434 23 Y HA 0.528 5.074 4.550 -0.006 0.000 0.341 23 Y C 1.222 177.275 175.900 0.255 0.000 0.965 23 Y CA -0.363 57.809 58.100 0.120 0.000 1.205 23 Y CB 1.049 39.460 38.460 -0.082 0.000 1.121 23 Y HN 0.380 nan 8.280 nan 0.000 0.507 24 S N 2.385 118.260 115.700 0.291 0.000 2.573 24 S HA -0.039 4.428 4.470 -0.005 0.000 0.277 24 S C 1.273 176.091 174.600 0.363 0.000 1.346 24 S CA -0.743 57.622 58.200 0.275 0.000 1.034 24 S CB 0.745 64.059 63.200 0.190 0.000 0.879 24 S HN 0.770 nan 8.310 nan 0.000 0.528 25 L N 3.107 124.532 121.223 0.336 0.000 2.064 25 L HA -0.036 4.301 4.340 -0.005 0.000 0.216 25 L C 2.432 179.500 176.870 0.331 0.000 1.077 25 L CA 2.579 57.632 54.840 0.355 0.000 0.766 25 L CB -1.526 40.653 42.059 0.198 0.000 0.890 25 L HN 1.012 nan 8.230 nan 0.000 0.435 26 G N -1.117 107.847 108.800 0.273 0.000 2.462 26 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.220 26 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.220 26 G C 1.466 176.506 174.900 0.233 0.000 1.121 26 G CA 0.808 46.087 45.100 0.299 0.000 0.758 26 G HN 0.516 nan 8.290 nan 0.000 0.559 27 N N 0.169 118.971 118.700 0.170 0.000 2.166 27 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 27 N C 1.951 177.353 175.510 -0.181 0.000 1.019 27 N CA 1.213 54.297 53.050 0.058 0.000 0.856 27 N CB -0.254 38.184 38.487 -0.082 0.000 0.993 27 N HN 0.601 nan 8.380 nan 0.000 0.426 28 W N 1.082 122.346 121.300 -0.061 0.000 2.409 28 W HA -0.001 4.657 4.660 -0.004 0.000 0.299 28 W C 2.354 178.764 176.519 -0.182 0.000 1.203 28 W CA -0.023 57.193 57.345 -0.217 0.000 1.298 28 W CB -0.763 28.568 29.460 -0.216 0.000 1.127 28 W HN -0.207 nan 8.180 nan 0.000 0.528 29 V N -0.252 119.737 119.914 0.125 0.000 2.358 29 V HA -0.333 3.784 4.120 -0.005 0.000 0.246 29 V C 2.190 178.235 176.094 -0.081 0.000 1.047 29 V CA 1.772 64.114 62.300 0.070 0.000 1.035 29 V CB -1.251 30.665 31.823 0.155 0.000 0.658 29 V HN 0.435 nan 8.190 nan 0.000 0.452 30 c N 0.462 118.873 118.600 -0.315 0.000 2.429 30 c HA -0.095 4.472 4.570 -0.005 0.000 0.277 30 c C 3.101 177.006 174.090 -0.308 0.000 1.262 30 c CA 0.832 56.712 56.329 -0.748 0.000 1.733 30 c CB -1.229 40.890 42.510 -0.653 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.478 123.211 122.820 -0.144 0.000 1.883 31 A HA 0.040 4.357 4.320 -0.005 0.000 0.217 31 A C 2.494 179.981 177.584 -0.161 0.000 1.186 31 A CA 2.414 54.377 52.037 -0.125 0.000 0.624 31 A CB -1.235 17.540 19.000 -0.375 0.000 0.822 31 A HN 0.881 nan 8.150 nan 0.000 0.444 32 A N -0.297 122.435 122.820 -0.147 0.000 1.933 32 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 32 A C 2.049 179.491 177.584 -0.237 0.000 1.175 32 A CA 2.331 54.324 52.037 -0.074 0.000 0.628 32 A CB -0.410 18.644 19.000 0.090 0.000 0.814 32 A HN 0.495 nan 8.150 nan 0.000 0.444 33 K N -0.637 119.470 120.400 -0.487 0.000 2.032 33 K HA -0.116 4.201 4.320 -0.005 0.000 0.209 33 K C 1.156 177.143 176.600 -1.022 0.000 1.048 33 K CA 1.929 57.501 56.287 -1.192 0.000 0.927 33 K CB -0.538 31.067 32.500 -1.491 0.000 0.712 33 K HN 0.393 nan 8.250 nan 0.000 0.441 34 F N 0.609 120.353 119.950 -0.345 0.000 2.743 34 F HA 0.174 4.699 4.527 -0.004 0.000 0.297 34 F C 1.938 177.662 175.800 -0.126 0.000 1.131 34 F CA 0.279 58.151 58.000 -0.213 0.000 1.426 34 F CB 0.230 39.120 39.000 -0.182 0.000 1.116 34 F HN 0.039 nan 8.300 nan 0.000 0.583 35 E N -0.381 119.806 120.200 -0.022 0.000 2.140 35 E HA -0.016 4.330 4.350 -0.005 0.000 0.191 35 E C 1.857 178.445 176.600 -0.020 0.000 0.973 35 E CA 1.432 57.849 56.400 0.027 0.000 0.829 35 E CB -0.112 29.629 29.700 0.069 0.000 0.781 35 E HN 0.366 nan 8.360 nan 0.000 0.466 36 S N -0.733 114.915 115.700 -0.088 0.000 2.817 36 S HA 0.090 4.556 4.470 -0.005 0.000 0.262 36 S C 0.436 174.952 174.600 -0.140 0.000 1.051 36 S CA -0.022 58.137 58.200 -0.069 0.000 1.185 36 S CB 0.156 63.355 63.200 -0.001 0.000 1.152 36 S HN 0.018 nan 8.310 nan 0.000 0.653 37 N N 1.482 119.979 118.700 -0.339 0.000 2.727 37 N HA -0.222 4.515 4.740 -0.005 0.000 0.249 37 N C -0.517 174.788 175.510 -0.342 0.000 1.048 37 N CA 0.971 53.693 53.050 -0.547 0.000 0.714 37 N CB -2.302 35.982 38.487 -0.338 0.000 0.959 37 N HN 0.648 nan 8.380 nan 0.000 0.544 38 F N -3.655 116.256 119.950 -0.065 0.000 2.988 38 F HA -0.259 4.266 4.527 -0.004 0.000 0.287 38 F C 0.854 176.710 175.800 0.093 0.000 0.781 38 F CA 0.432 58.435 58.000 0.005 0.000 1.221 38 F CB -2.131 36.903 39.000 0.056 0.000 1.392 38 F HN 0.364 nan 8.300 nan 0.000 0.425 39 N N 1.144 119.958 118.700 0.190 0.000 2.426 39 N HA 0.212 4.949 4.740 -0.005 0.000 0.257 39 N C 1.297 176.896 175.510 0.148 0.000 1.002 39 N CA 0.773 53.917 53.050 0.156 0.000 0.942 39 N CB 1.321 39.856 38.487 0.080 0.000 1.112 39 N HN 0.270 nan 8.380 nan 0.000 0.499 40 T N 0.851 115.516 114.554 0.185 0.000 2.929 40 T HA -0.123 4.224 4.350 -0.005 0.000 0.271 40 T C 1.026 175.797 174.700 0.118 0.000 1.085 40 T CA 1.222 63.419 62.100 0.161 0.000 1.125 40 T CB 0.013 68.995 68.868 0.190 0.000 0.874 40 T HN 0.573 nan 8.240 nan 0.000 0.494 41 Q N 0.664 120.523 119.800 0.098 0.000 2.319 41 Q HA 0.494 4.831 4.340 -0.005 0.000 0.202 41 Q C 0.793 176.839 176.000 0.078 0.000 0.896 41 Q CA -0.261 55.595 55.803 0.088 0.000 0.942 41 Q CB 0.309 29.088 28.738 0.069 0.000 1.083 41 Q HN 0.686 nan 8.270 nan 0.000 0.510 42 A N 1.944 124.804 122.820 0.067 0.000 2.565 42 A HA 0.203 4.520 4.320 -0.005 0.000 0.237 42 A C 0.425 178.016 177.584 0.012 0.000 1.053 42 A CA 0.550 52.607 52.037 0.035 0.000 0.755 42 A CB 0.031 19.048 19.000 0.029 0.000 0.980 42 A HN 0.242 nan 8.150 nan 0.000 0.506 43 T N 0.166 114.696 114.554 -0.039 0.000 2.952 43 T HA 0.581 4.928 4.350 -0.005 0.000 0.305 43 T C -0.900 173.718 174.700 -0.137 0.000 1.064 43 T CA -0.788 61.224 62.100 -0.146 0.000 1.008 43 T CB 1.316 70.101 68.868 -0.139 0.000 1.078 43 T HN 0.724 nan 8.240 nan 0.000 0.459 44 N N 1.787 120.372 118.700 -0.191 0.000 2.480 44 N HA 0.272 5.009 4.740 -0.005 0.000 0.289 44 N C -0.701 174.725 175.510 -0.140 0.000 1.073 44 N CA -0.737 52.240 53.050 -0.120 0.000 0.885 44 N CB 1.322 39.763 38.487 -0.077 0.000 1.421 44 N HN 0.466 nan 8.380 nan 0.000 0.503 45 R N 2.276 122.717 120.500 -0.099 0.000 2.340 45 R HA 0.212 4.549 4.340 -0.005 0.000 0.300 45 R C -0.574 175.696 176.300 -0.050 0.000 1.069 45 R CA -0.080 55.974 56.100 -0.075 0.000 0.984 45 R CB 0.598 30.870 30.300 -0.047 0.000 1.003 45 R HN 0.605 nan 8.270 nan 0.000 0.459 46 N N -0.595 118.082 118.700 -0.040 0.000 2.443 46 N HA 0.100 4.836 4.740 -0.005 0.000 0.293 46 N C 1.020 176.519 175.510 -0.018 0.000 1.159 46 N CA -0.503 52.530 53.050 -0.028 0.000 0.904 46 N CB 1.478 39.948 38.487 -0.028 0.000 1.214 46 N HN 0.500 nan 8.380 nan 0.000 0.513 47 T N -2.993 111.552 114.554 -0.016 0.000 3.007 47 T HA -0.169 4.178 4.350 -0.005 0.000 0.270 47 T C 0.916 175.611 174.700 -0.008 0.000 1.107 47 T CA 0.987 63.080 62.100 -0.011 0.000 1.118 47 T CB -0.320 68.541 68.868 -0.011 0.000 0.889 47 T HN 0.666 nan 8.240 nan 0.000 0.506 48 D N 0.826 121.220 120.400 -0.009 0.000 2.319 48 D HA 0.226 4.863 4.640 -0.005 0.000 0.230 48 D C 1.611 177.914 176.300 0.004 0.000 1.094 48 D CA 0.435 54.432 54.000 -0.005 0.000 0.856 48 D CB -0.712 40.081 40.800 -0.012 0.000 0.915 48 D HN 0.567 nan 8.370 nan 0.000 0.517 49 G N 0.135 108.939 108.800 0.006 0.000 2.199 49 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.254 49 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.254 49 G C 0.474 175.391 174.900 0.029 0.000 0.982 49 G CA 0.515 45.626 45.100 0.017 0.000 0.632 49 G HN 0.829 nan 8.290 nan 0.000 0.529 50 S N -0.629 115.086 115.700 0.025 0.000 2.681 50 S HA 0.822 5.288 4.470 -0.005 0.000 0.270 50 S C -0.096 174.516 174.600 0.021 0.000 1.209 50 S CA 0.556 58.785 58.200 0.047 0.000 0.988 50 S CB 2.295 65.520 63.200 0.043 0.000 1.006 50 S HN 0.707 nan 8.310 nan 0.000 0.558 51 T N 1.100 115.676 114.554 0.036 0.000 2.909 51 T HA 0.495 4.842 4.350 -0.005 0.000 0.299 51 T C -1.758 172.824 174.700 -0.198 0.000 1.073 51 T CA -0.672 61.340 62.100 -0.147 0.000 0.999 51 T CB 1.529 70.221 68.868 -0.292 0.000 1.098 51 T HN 0.624 nan 8.240 nan 0.000 0.477 52 D N 1.248 121.480 120.400 -0.280 0.000 2.177 52 D HA 0.480 5.117 4.640 -0.005 0.000 0.247 52 D C -0.995 175.113 176.300 -0.320 0.000 1.063 52 D CA 0.057 53.975 54.000 -0.138 0.000 0.867 52 D CB 0.882 41.654 40.800 -0.046 0.000 1.168 52 D HN 0.390 nan 8.370 nan 0.000 0.445 53 Y N 0.407 120.755 120.300 0.080 0.000 2.425 53 Y HA 0.529 5.077 4.550 -0.004 0.000 0.344 53 Y C 1.101 177.045 175.900 0.074 0.000 0.969 53 Y CA -0.422 57.721 58.100 0.072 0.000 1.052 53 Y CB 2.160 40.662 38.460 0.071 0.000 1.215 53 Y HN 0.627 nan 8.280 nan 0.000 0.451 54 G N 1.898 110.824 108.800 0.210 0.000 2.693 54 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.226 54 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.226 54 G C 0.600 175.562 174.900 0.104 0.000 1.354 54 G CA -0.050 45.139 45.100 0.149 0.000 0.873 54 G HN 0.867 nan 8.290 nan 0.000 0.562 55 I N -0.244 120.374 120.570 0.079 0.000 2.454 55 I HA 0.021 4.188 4.170 -0.005 0.000 0.254 55 I C 1.961 178.096 176.117 0.030 0.000 1.156 55 I CA 1.463 62.793 61.300 0.050 0.000 1.433 55 I CB -0.135 37.869 38.000 0.008 0.000 1.082 55 I HN 0.370 nan 8.210 nan 0.000 0.432 56 L N 0.343 121.602 121.223 0.060 0.000 2.857 56 L HA 0.187 4.524 4.340 -0.005 0.000 0.249 56 L C 0.047 177.090 176.870 0.288 0.000 1.172 56 L CA -0.173 54.724 54.840 0.095 0.000 0.980 56 L CB 0.220 42.310 42.059 0.053 0.000 1.299 56 L HN 0.179 nan 8.230 nan 0.000 0.535 57 Q N 1.303 121.221 119.800 0.197 0.000 2.437 57 Q HA -0.189 4.148 4.340 -0.005 0.000 0.354 57 Q C -0.187 175.940 176.000 0.213 0.000 1.402 57 Q CA 1.030 56.941 55.803 0.180 0.000 1.020 57 Q CB -1.545 27.277 28.738 0.140 0.000 1.220 57 Q HN 0.505 nan 8.270 nan 0.000 0.368 58 I N 1.095 121.806 120.570 0.235 0.000 2.441 58 I HA 0.081 4.248 4.170 -0.005 0.000 0.287 58 I C 1.259 177.537 176.117 0.269 0.000 1.049 58 I CA -0.073 61.348 61.300 0.202 0.000 1.381 58 I CB 0.663 38.772 38.000 0.182 0.000 1.409 58 I HN 0.185 nan 8.210 nan 0.000 0.523 59 N N 3.748 122.613 118.700 0.275 0.000 2.514 59 N HA 0.023 4.760 4.740 -0.005 0.000 0.277 59 N C 0.919 176.627 175.510 0.330 0.000 1.126 59 N CA -0.114 53.097 53.050 0.268 0.000 0.978 59 N CB 1.354 39.932 38.487 0.152 0.000 1.106 59 N HN 0.695 nan 8.380 nan 0.000 0.461 60 S N 3.211 119.085 115.700 0.289 0.000 2.561 60 S HA -0.031 4.436 4.470 -0.005 0.000 0.225 60 S C 1.677 176.371 174.600 0.156 0.000 0.977 60 S CA 0.167 58.518 58.200 0.252 0.000 0.926 60 S CB 0.075 63.467 63.200 0.320 0.000 0.769 60 S HN 0.651 nan 8.310 nan 0.000 0.533 61 R N -0.428 120.145 120.500 0.123 0.000 2.062 61 R HA 0.010 4.347 4.340 -0.005 0.000 0.229 61 R C 1.314 177.719 176.300 0.175 0.000 1.128 61 R CA 1.541 57.709 56.100 0.113 0.000 0.960 61 R CB -0.115 30.221 30.300 0.060 0.000 0.855 61 R HN 0.541 nan 8.270 nan 0.000 0.432 62 W N -1.468 119.652 121.300 -0.300 0.000 2.808 62 W HA 0.178 4.836 4.660 -0.003 0.000 0.266 62 W C 1.272 177.347 176.519 -0.739 0.000 1.247 62 W CA -0.380 56.569 57.345 -0.660 0.000 1.440 62 W CB -0.550 28.223 29.460 -1.145 0.000 1.040 62 W HN 0.134 nan 8.180 nan 0.000 0.606 63 W N -0.549 120.883 121.300 0.220 0.000 2.735 63 W HA 0.187 4.843 4.660 -0.007 0.000 0.264 63 W C 0.818 177.380 176.519 0.072 0.000 1.233 63 W CA 0.540 57.962 57.345 0.129 0.000 1.408 63 W CB -0.421 29.107 29.460 0.112 0.000 1.038 63 W HN -0.336 nan 8.180 nan 0.000 0.603 64 c N -0.480 118.266 118.600 0.243 0.000 3.080 64 c HA 0.669 5.235 4.570 -0.005 0.000 0.307 64 c C -0.567 173.552 174.090 0.049 0.000 1.311 64 c CA -1.329 55.069 56.329 0.114 0.000 1.533 64 c CB 0.996 43.542 42.510 0.059 0.000 1.970 64 c HN 0.177 nan 8.230 nan 0.000 0.467 65 N N 0.955 119.653 118.700 -0.004 0.000 2.437 65 N HA 0.434 5.171 4.740 -0.005 0.000 0.259 65 N C -0.028 175.449 175.510 -0.056 0.000 0.983 65 N CA -0.084 52.957 53.050 -0.014 0.000 0.937 65 N CB 0.959 39.439 38.487 -0.012 0.000 1.122 65 N HN 0.860 nan 8.380 nan 0.000 0.499 66 D N 2.253 122.639 120.400 -0.023 0.000 2.469 66 D HA 0.186 4.823 4.640 -0.005 0.000 0.215 66 D C 1.080 177.393 176.300 0.021 0.000 1.154 66 D CA 0.089 54.074 54.000 -0.025 0.000 0.832 66 D CB -0.452 40.374 40.800 0.044 0.000 1.008 66 D HN 0.675 nan 8.370 nan 0.000 0.506 67 G N 2.161 110.971 108.800 0.017 0.000 2.186 67 G HA2 -0.405 3.552 3.960 -0.005 0.000 0.266 67 G HA3 -0.405 3.552 3.960 -0.005 0.000 0.266 67 G C 0.957 175.876 174.900 0.030 0.000 0.982 67 G CA 0.796 45.908 45.100 0.019 0.000 0.670 67 G HN 0.664 nan 8.290 nan 0.000 0.533 68 R N -1.147 119.381 120.500 0.047 0.000 2.566 68 R HA 0.325 4.662 4.340 -0.005 0.000 0.388 68 R C -0.320 176.011 176.300 0.052 0.000 0.989 68 R CA 0.267 56.396 56.100 0.048 0.000 1.164 68 R CB 0.188 30.522 30.300 0.056 0.000 1.459 68 R HN 0.194 nan 8.270 nan 0.000 0.553 69 T N 3.232 117.820 114.554 0.056 0.000 2.771 69 T HA 0.417 4.764 4.350 -0.005 0.000 0.281 69 T C -2.553 172.173 174.700 0.042 0.000 0.982 69 T CA -1.499 60.635 62.100 0.057 0.000 0.978 69 T CB 2.016 70.933 68.868 0.081 0.000 0.930 69 T HN 0.004 nan 8.240 nan 0.000 0.447 70 P HA 0.352 nan 4.420 nan 0.000 0.271 70 P C 0.976 178.296 177.300 0.034 0.000 1.218 70 P CA 0.348 63.465 63.100 0.027 0.000 0.780 70 P CB 0.426 32.140 31.700 0.023 0.000 0.901 71 G N 1.378 110.193 108.800 0.025 0.000 2.160 71 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.251 71 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.251 71 G C 0.455 175.372 174.900 0.028 0.000 1.008 71 G CA 0.268 45.386 45.100 0.029 0.000 0.724 71 G HN 0.780 nan 8.290 nan 0.000 0.514 72 S N -0.753 114.957 115.700 0.018 0.000 2.546 72 S HA 0.390 4.857 4.470 -0.005 0.000 0.290 72 S C 1.606 176.176 174.600 -0.050 0.000 1.290 72 S CA 0.812 59.016 58.200 0.007 0.000 1.069 72 S CB 0.472 63.679 63.200 0.011 0.000 0.846 72 S HN 0.531 nan 8.310 nan 0.000 0.495 73 R N 2.595 123.038 120.500 -0.096 0.000 2.394 73 R HA 0.199 4.536 4.340 -0.005 0.000 0.220 73 R C 0.216 176.432 176.300 -0.139 0.000 0.887 73 R CA 0.085 56.075 56.100 -0.184 0.000 1.034 73 R CB -0.177 29.889 30.300 -0.389 0.000 1.179 73 R HN 0.760 nan 8.270 nan 0.000 0.561 74 N N 1.793 120.446 118.700 -0.079 0.000 2.686 74 N HA -0.182 4.555 4.740 -0.005 0.000 0.261 74 N C 0.188 175.691 175.510 -0.012 0.000 1.001 74 N CA 0.248 53.288 53.050 -0.015 0.000 0.764 74 N CB -0.909 37.574 38.487 -0.007 0.000 0.898 74 N HN 0.322 nan 8.380 nan 0.000 0.544 75 L N -1.421 119.778 121.223 -0.039 0.000 2.376 75 L HA -0.081 4.256 4.340 -0.005 0.000 0.219 75 L C 1.907 178.897 176.870 0.199 0.000 1.133 75 L CA 0.739 55.590 54.840 0.018 0.000 0.816 75 L CB -0.157 41.817 42.059 -0.141 0.000 0.933 75 L HN 0.471 nan 8.230 nan 0.000 0.449 76 c N -0.226 118.531 118.600 0.261 0.000 2.696 76 c HA 0.133 4.699 4.570 -0.005 0.000 0.264 76 c C 0.909 175.065 174.090 0.110 0.000 1.288 76 c CA -0.543 55.914 56.329 0.213 0.000 1.717 76 c CB -1.512 41.139 42.510 0.236 0.000 1.893 76 c HN 0.643 nan 8.230 nan 0.000 0.577 77 N N 1.297 120.046 118.700 0.082 0.000 2.667 77 N HA -0.182 4.555 4.740 -0.005 0.000 0.263 77 N C -0.697 174.832 175.510 0.032 0.000 1.038 77 N CA 1.094 54.169 53.050 0.041 0.000 0.749 77 N CB -1.221 37.284 38.487 0.030 0.000 0.892 77 N HN 0.803 nan 8.380 nan 0.000 0.546 78 I N -4.775 115.813 120.570 0.031 0.000 2.918 78 I HA 0.700 4.867 4.170 -0.005 0.000 0.301 78 I C -2.824 173.286 176.117 -0.012 0.000 1.312 78 I CA -2.477 58.829 61.300 0.011 0.000 1.007 78 I CB 2.850 40.860 38.000 0.016 0.000 1.281 78 I HN -0.267 nan 8.210 nan 0.000 0.440 79 P HA 0.190 nan 4.420 nan 0.000 0.278 79 P C 0.455 177.677 177.300 -0.130 0.000 1.238 79 P CA -0.225 62.832 63.100 -0.070 0.000 0.794 79 P CB 1.553 33.219 31.700 -0.057 0.000 0.955 80 c N 1.382 119.832 118.600 -0.250 0.000 2.409 80 c HA -0.121 4.446 4.570 -0.005 0.000 0.284 80 c C 2.904 176.750 174.090 -0.406 0.000 1.354 80 c CA 1.763 57.796 56.329 -0.495 0.000 1.787 80 c CB -1.946 39.848 42.510 -1.192 0.000 1.900 80 c HN 0.705 nan 8.230 nan 0.000 0.520 81 S N 1.755 117.308 115.700 -0.245 0.000 2.419 81 S HA -0.095 4.372 4.470 -0.005 0.000 0.233 81 S C 1.916 176.484 174.600 -0.052 0.000 1.016 81 S CA 1.246 59.380 58.200 -0.109 0.000 0.974 81 S CB -0.459 62.707 63.200 -0.057 0.000 0.786 81 S HN 0.656 nan 8.310 nan 0.000 0.492 82 A N 1.815 124.601 122.820 -0.057 0.000 2.019 82 A HA 0.212 4.529 4.320 -0.005 0.000 0.219 82 A C 2.109 179.689 177.584 -0.007 0.000 1.164 82 A CA 1.034 53.057 52.037 -0.023 0.000 0.644 82 A CB -0.715 18.272 19.000 -0.021 0.000 0.805 82 A HN 0.573 nan 8.150 nan 0.000 0.449 83 L N -0.788 120.430 121.223 -0.009 0.000 2.610 83 L HA 0.096 4.433 4.340 -0.005 0.000 0.232 83 L C 1.155 178.070 176.870 0.076 0.000 1.149 83 L CA 0.178 55.041 54.840 0.038 0.000 0.872 83 L CB -0.125 41.980 42.059 0.078 0.000 0.992 83 L HN 0.326 nan 8.230 nan 0.000 0.447 84 L N -0.834 120.429 121.223 0.068 0.000 2.769 84 L HA 0.157 4.494 4.340 -0.005 0.000 0.240 84 L C 1.194 178.106 176.870 0.070 0.000 1.163 84 L CA -0.318 54.578 54.840 0.095 0.000 0.962 84 L CB 0.020 42.148 42.059 0.113 0.000 1.258 84 L HN 0.202 nan 8.230 nan 0.000 0.513 85 S N -1.485 114.246 115.700 0.052 0.000 2.576 85 S HA 0.069 4.536 4.470 -0.005 0.000 0.272 85 S C 1.245 175.889 174.600 0.073 0.000 1.352 85 S CA -0.378 57.851 58.200 0.047 0.000 1.021 85 S CB 1.461 64.679 63.200 0.030 0.000 0.887 85 S HN 0.151 nan 8.310 nan 0.000 0.542 86 S N 1.062 116.802 115.700 0.066 0.000 2.428 86 S HA -0.024 4.443 4.470 -0.005 0.000 0.230 86 S C 0.780 175.470 174.600 0.149 0.000 1.014 86 S CA 0.684 58.933 58.200 0.080 0.000 0.957 86 S CB -0.542 62.668 63.200 0.017 0.000 0.784 86 S HN 0.936 nan 8.310 nan 0.000 0.499 87 D N 1.175 121.646 120.400 0.119 0.000 2.294 87 D HA 0.165 4.802 4.640 -0.005 0.000 0.250 87 D C 0.810 177.148 176.300 0.063 0.000 1.058 87 D CA -0.637 53.450 54.000 0.145 0.000 0.950 87 D CB 1.262 42.120 40.800 0.096 0.000 1.158 87 D HN 0.327 nan 8.370 nan 0.000 0.453 88 I N -2.461 118.077 120.570 -0.054 0.000 3.875 88 I HA 0.015 4.182 4.170 -0.005 0.000 0.329 88 I C 1.018 176.909 176.117 -0.378 0.000 1.295 88 I CA -0.448 60.713 61.300 -0.232 0.000 1.129 88 I CB -0.187 37.586 38.000 -0.379 0.000 1.008 88 I HN 0.128 nan 8.210 nan 0.000 0.413 89 T N 1.974 116.331 114.554 -0.327 0.000 2.635 89 T HA -0.234 4.113 4.350 -0.005 0.000 0.267 89 T C 2.170 176.771 174.700 -0.165 0.000 1.040 89 T CA 2.217 64.154 62.100 -0.272 0.000 1.156 89 T CB -0.308 68.566 68.868 0.010 0.000 0.863 89 T HN 0.627 nan 8.240 nan 0.000 0.430 90 A N 1.205 123.969 122.820 -0.094 0.000 1.902 90 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 90 A C 2.644 180.184 177.584 -0.074 0.000 1.181 90 A CA 1.958 53.960 52.037 -0.059 0.000 0.623 90 A CB -0.886 18.099 19.000 -0.026 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.613 115.031 115.700 -0.093 0.000 2.382 91 S HA -0.106 4.361 4.470 -0.005 0.000 0.228 91 S C 1.875 176.386 174.600 -0.148 0.000 1.027 91 S CA 1.358 59.509 58.200 -0.082 0.000 0.991 91 S CB -0.330 62.826 63.200 -0.074 0.000 0.823 91 S HN 0.344 nan 8.310 nan 0.000 0.469 92 V N 2.488 122.252 119.914 -0.250 0.000 2.358 92 V HA -0.175 3.942 4.120 -0.005 0.000 0.246 92 V C 1.861 177.788 176.094 -0.277 0.000 1.047 92 V CA 1.620 63.718 62.300 -0.336 0.000 1.035 92 V CB -0.876 30.692 31.823 -0.425 0.000 0.658 92 V HN 0.503 nan 8.190 nan 0.000 0.452 93 N N -0.883 117.705 118.700 -0.186 0.000 2.166 93 N HA -0.231 4.506 4.740 -0.005 0.000 0.186 93 N C 1.904 177.354 175.510 -0.100 0.000 1.019 93 N CA 1.587 54.559 53.050 -0.130 0.000 0.856 93 N CB -0.271 38.177 38.487 -0.065 0.000 0.993 93 N HN 0.514 nan 8.380 nan 0.000 0.426 94 c N 0.686 119.242 118.600 -0.075 0.000 2.457 94 c HA 0.170 4.737 4.570 -0.005 0.000 0.278 94 c C 2.854 176.881 174.090 -0.105 0.000 1.309 94 c CA 0.719 57.019 56.329 -0.048 0.000 1.735 94 c CB -1.120 41.391 42.510 0.001 0.000 1.992 94 c HN 0.466 nan 8.230 nan 0.000 0.493 95 A N 0.366 123.143 122.820 -0.070 0.000 1.972 95 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 95 A C 2.191 179.784 177.584 0.015 0.000 1.169 95 A CA 1.759 53.842 52.037 0.077 0.000 0.635 95 A CB -0.559 18.471 19.000 0.051 0.000 0.810 95 A HN 0.760 nan 8.150 nan 0.000 0.446 96 K N -0.170 120.111 120.400 -0.198 0.000 2.097 96 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 96 K C 2.002 178.637 176.600 0.060 0.000 1.049 96 K CA 1.573 57.719 56.287 -0.235 0.000 0.933 96 K CB -0.131 32.054 32.500 -0.525 0.000 0.717 96 K HN 0.462 nan 8.250 nan 0.000 0.442 97 K N 0.649 121.048 120.400 -0.003 0.000 2.057 97 K HA -0.057 4.260 4.320 -0.005 0.000 0.206 97 K C 2.100 178.677 176.600 -0.039 0.000 1.050 97 K CA 1.129 57.444 56.287 0.047 0.000 0.935 97 K CB -0.105 32.442 32.500 0.079 0.000 0.715 97 K HN 0.078 nan 8.250 nan 0.000 0.439 98 I N 0.570 120.937 120.570 -0.338 0.000 2.179 98 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 98 I C 2.289 178.321 176.117 -0.141 0.000 1.088 98 I CA 0.946 61.883 61.300 -0.605 0.000 1.357 98 I CB -0.240 37.147 38.000 -1.022 0.000 1.051 98 I HN -0.030 nan 8.210 nan 0.000 0.409 99 V N -0.052 119.920 119.914 0.097 0.000 3.078 99 V HA -0.148 3.969 4.120 -0.005 0.000 0.265 99 V C 1.833 178.066 176.094 0.231 0.000 1.122 99 V CA 1.759 64.193 62.300 0.224 0.000 1.141 99 V CB -0.167 31.938 31.823 0.470 0.000 0.735 99 V HN 0.361 nan 8.190 nan 0.000 0.498 100 S N -0.710 115.121 115.700 0.219 0.000 2.577 100 S HA 0.033 4.500 4.470 -0.005 0.000 0.219 100 S C 1.251 175.947 174.600 0.160 0.000 0.962 100 S CA 0.446 58.759 58.200 0.188 0.000 0.921 100 S CB 0.097 63.416 63.200 0.197 0.000 0.789 100 S HN 0.735 nan 8.310 nan 0.000 0.497 101 D N 1.015 121.516 120.400 0.169 0.000 2.312 101 D HA 0.116 4.752 4.640 -0.005 0.000 0.211 101 D C 1.516 177.917 176.300 0.167 0.000 0.964 101 D CA 1.286 55.411 54.000 0.209 0.000 0.877 101 D CB 0.067 41.053 40.800 0.311 0.000 0.924 101 D HN 0.452 nan 8.370 nan 0.000 0.515 102 G N -0.178 108.704 108.800 0.135 0.000 3.898 102 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.196 102 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.196 102 G C 0.803 175.766 174.900 0.104 0.000 1.322 102 G CA 0.002 45.169 45.100 0.113 0.000 0.942 102 G HN 0.170 nan 8.290 nan 0.000 0.400 103 N N 2.085 120.845 118.700 0.100 0.000 2.276 103 N HA 0.427 5.164 4.740 -0.005 0.000 0.212 103 N C 1.458 177.019 175.510 0.086 0.000 1.127 103 N CA 1.753 54.858 53.050 0.091 0.000 0.834 103 N CB -0.061 38.471 38.487 0.074 0.000 1.014 103 N HN 1.376 nan 8.380 nan 0.000 0.491 104 G N 1.206 110.067 108.800 0.101 0.000 2.614 104 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.303 104 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.303 104 G C 0.878 175.684 174.900 -0.157 0.000 1.270 104 G CA 0.477 45.633 45.100 0.093 0.000 0.988 104 G HN 0.338 nan 8.290 nan 0.000 0.551 105 M N 1.583 120.811 119.600 -0.621 0.000 2.686 105 M HA 0.024 4.500 4.480 -0.005 0.000 0.246 105 M C 1.930 178.028 176.300 -0.336 0.000 1.096 105 M CA 0.509 55.297 55.300 -0.854 0.000 1.076 105 M CB -0.375 30.791 32.600 -2.389 0.000 1.504 105 M HN 0.448 nan 8.290 nan 0.000 0.524 106 N N 0.951 119.605 118.700 -0.077 0.000 2.573 106 N HA -0.057 4.680 4.740 -0.005 0.000 0.187 106 N C 1.558 177.101 175.510 0.055 0.000 1.107 106 N CA 0.853 54.015 53.050 0.187 0.000 0.918 106 N CB 0.047 38.645 38.487 0.185 0.000 0.966 106 N HN 0.359 nan 8.380 nan 0.000 0.448 107 A N 0.010 122.763 122.820 -0.113 0.000 2.070 107 A HA -0.097 4.220 4.320 -0.005 0.000 0.220 107 A C 0.622 177.952 177.584 -0.423 0.000 1.159 107 A CA 0.510 52.338 52.037 -0.348 0.000 0.656 107 A CB -0.129 18.463 19.000 -0.679 0.000 0.800 107 A HN 0.273 nan 8.150 nan 0.000 0.453 108 W N -0.044 121.227 121.300 -0.049 0.000 2.291 108 W HA 0.390 5.046 4.660 -0.007 0.000 0.312 108 W C 0.635 177.200 176.519 0.076 0.000 1.061 108 W CA -0.911 56.434 57.345 0.000 0.000 1.296 108 W CB 1.274 30.719 29.460 -0.025 0.000 1.223 108 W HN -0.043 nan 8.180 nan 0.000 0.421 109 V N 3.792 123.821 119.914 0.191 0.000 2.332 109 V HA -0.341 3.776 4.120 -0.005 0.000 0.248 109 V C 2.287 178.461 176.094 0.133 0.000 1.055 109 V CA 2.747 65.121 62.300 0.124 0.000 1.038 109 V CB -1.055 30.802 31.823 0.058 0.000 0.651 109 V HN 0.713 nan 8.190 nan 0.000 0.450 110 A N -1.083 121.844 122.820 0.177 0.000 1.933 110 A HA -0.278 4.039 4.320 -0.005 0.000 0.218 110 A C 1.951 179.595 177.584 0.100 0.000 1.175 110 A CA 1.922 54.035 52.037 0.127 0.000 0.628 110 A CB -0.859 18.247 19.000 0.177 0.000 0.814 110 A HN 0.755 nan 8.150 nan 0.000 0.444 111 W N 0.741 122.047 121.300 0.011 0.000 2.379 111 W HA -0.136 4.522 4.660 -0.004 0.000 0.307 111 W C 2.357 178.842 176.519 -0.057 0.000 1.200 111 W CA 1.829 59.134 57.345 -0.066 0.000 1.297 111 W CB -0.141 29.255 29.460 -0.107 0.000 1.140 111 W HN 0.208 nan 8.180 nan 0.000 0.507 112 R N -0.033 120.520 120.500 0.088 0.000 2.083 112 R HA -0.186 4.151 4.340 -0.005 0.000 0.237 112 R C 1.763 177.910 176.300 -0.254 0.000 1.137 112 R CA 1.797 57.818 56.100 -0.132 0.000 0.951 112 R CB -0.889 29.450 30.300 0.064 0.000 0.851 112 R HN 0.250 nan 8.270 nan 0.000 0.434 113 N N -0.064 118.532 118.700 -0.174 0.000 2.300 113 N HA -0.059 4.678 4.740 -0.005 0.000 0.179 113 N C 1.412 176.741 175.510 -0.302 0.000 1.016 113 N CA 0.952 53.881 53.050 -0.202 0.000 0.876 113 N CB 0.105 38.505 38.487 -0.146 0.000 0.979 113 N HN 0.098 nan 8.380 nan 0.000 0.432 114 R N -1.078 119.183 120.500 -0.398 0.000 2.446 114 R HA 0.328 4.665 4.340 -0.005 0.000 0.254 114 R C 0.857 176.904 176.300 -0.423 0.000 0.918 114 R CA 0.106 55.873 56.100 -0.555 0.000 1.069 114 R CB 0.090 29.681 30.300 -1.182 0.000 1.194 114 R HN 0.244 nan 8.270 nan 0.000 0.534 115 c N -0.072 118.245 118.600 -0.472 0.000 2.683 115 c HA 0.261 4.828 4.570 -0.005 0.000 0.491 115 c C 1.143 174.856 174.090 -0.629 0.000 1.342 115 c CA -0.559 55.492 56.329 -0.464 0.000 2.476 115 c CB 0.391 42.612 42.510 -0.482 0.000 3.150 115 c HN 0.201 nan 8.230 nan 0.000 0.551 116 K N 1.451 121.182 120.400 -1.115 0.000 2.511 116 K HA 0.294 4.611 4.320 -0.005 0.000 0.280 116 K C 1.167 177.522 176.600 -0.409 0.000 1.008 116 K CA 1.330 57.019 56.287 -0.996 0.000 1.050 116 K CB -0.173 31.646 32.500 -1.136 0.000 0.889 116 K HN 0.690 nan 8.250 nan 0.000 0.484 117 G N 2.482 111.155 108.800 -0.213 0.000 2.162 117 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.260 117 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.260 117 G C 0.166 175.025 174.900 -0.068 0.000 0.976 117 G CA 0.804 45.843 45.100 -0.102 0.000 0.655 117 G HN 0.863 nan 8.290 nan 0.000 0.533 118 T N -2.723 111.794 114.554 -0.063 0.000 2.922 118 T HA 0.556 4.903 4.350 -0.005 0.000 0.281 118 T C -0.048 174.681 174.700 0.049 0.000 1.005 118 T CA 0.215 62.311 62.100 -0.006 0.000 0.982 118 T CB 2.002 70.877 68.868 0.011 0.000 1.158 118 T HN 0.120 nan 8.240 nan 0.000 0.566 119 D N 1.136 121.572 120.400 0.061 0.000 2.600 119 D HA 0.121 4.758 4.640 -0.005 0.000 0.226 119 D C 1.635 178.016 176.300 0.136 0.000 1.119 119 D CA -0.295 53.747 54.000 0.070 0.000 1.051 119 D CB -0.479 40.337 40.800 0.028 0.000 1.106 119 D HN 0.526 nan 8.370 nan 0.000 0.491 120 V N 1.148 121.181 119.914 0.198 0.000 2.720 120 V HA -0.236 3.880 4.120 -0.005 0.000 0.256 120 V C 2.014 178.313 176.094 0.340 0.000 1.082 120 V CA 1.538 64.050 62.300 0.355 0.000 1.101 120 V CB -0.898 31.103 31.823 0.296 0.000 0.693 120 V HN 0.484 nan 8.190 nan 0.000 0.479 121 Q N 0.558 120.473 119.800 0.191 0.000 2.291 121 Q HA -0.121 4.216 4.340 -0.005 0.000 0.206 121 Q C 2.252 178.307 176.000 0.091 0.000 0.976 121 Q CA 1.443 57.334 55.803 0.147 0.000 0.875 121 Q CB -0.359 28.435 28.738 0.094 0.000 0.927 121 Q HN 0.790 nan 8.270 nan 0.000 0.450 122 A N -0.003 122.822 122.820 0.009 0.000 1.986 122 A HA -0.202 4.115 4.320 -0.005 0.000 0.220 122 A C 1.279 178.716 177.584 -0.245 0.000 1.171 122 A CA 1.327 53.261 52.037 -0.171 0.000 0.640 122 A CB -1.101 17.706 19.000 -0.321 0.000 0.811 122 A HN 0.663 nan 8.150 nan 0.000 0.451 123 W N -0.076 121.277 121.300 0.088 0.000 2.721 123 W HA 0.102 4.758 4.660 -0.007 0.000 0.245 123 W C 1.523 178.086 176.519 0.073 0.000 1.276 123 W CA 0.838 58.244 57.345 0.102 0.000 1.342 123 W CB -0.196 29.346 29.460 0.136 0.000 1.135 123 W HN 0.538 nan 8.180 nan 0.000 0.654 124 I N -2.749 117.930 120.570 0.183 0.000 4.050 124 I HA 0.365 4.531 4.170 -0.005 0.000 0.327 124 I C 0.612 176.766 176.117 0.062 0.000 1.473 124 I CA -0.541 60.834 61.300 0.124 0.000 1.124 124 I CB -0.174 37.903 38.000 0.128 0.000 1.129 124 I HN -0.336 nan 8.210 nan 0.000 0.428 125 R N 1.700 122.216 120.500 0.027 0.000 2.531 125 R HA 0.493 4.829 4.340 -0.005 0.000 0.273 125 R C 0.965 177.264 176.300 -0.001 0.000 1.070 125 R CA 0.238 56.341 56.100 0.005 0.000 1.112 125 R CB 0.846 31.134 30.300 -0.020 0.000 1.049 125 R HN 0.415 nan 8.270 nan 0.000 0.508 126 G N 0.570 109.370 108.800 0.000 0.000 2.160 126 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.251 126 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.251 126 G C 0.082 174.987 174.900 0.009 0.000 1.008 126 G CA 0.092 45.192 45.100 0.000 0.000 0.724 126 G HN 0.577 nan 8.290 nan 0.000 0.514 127 c N 0.000 118.609 118.600 0.015 0.000 2.653 127 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 127 c CA 0.000 56.340 56.329 0.018 0.000 1.963 127 c CB 0.000 42.525 42.510 0.025 0.000 2.134 127 c HN 0.000 nan 8.230 nan 0.000 0.568