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 2ihl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRHGLDKY QGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DVHGMNAWVA WRNRcKGTDV NAWIRGcRL 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 0.000 176.617 176.600 0.029 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 2 V N 4.811 124.727 119.914 0.004 0.000 2.333 2 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 2 V C -0.587 175.529 176.094 0.036 0.000 1.028 2 V CA -0.594 61.761 62.300 0.090 0.000 0.851 2 V CB 0.222 32.099 31.823 0.091 0.000 1.000 2 V HN 0.576 nan 8.190 nan 0.000 0.456 3 Y N 2.648 122.959 120.300 0.019 0.000 2.397 3 Y HA 0.462 5.012 4.550 -0.001 0.000 0.335 3 Y C 1.292 177.106 175.900 -0.143 0.000 1.213 3 Y CA 0.837 58.883 58.100 -0.092 0.000 1.391 3 Y CB 0.725 39.060 38.460 -0.208 0.000 1.293 3 Y HN 0.707 nan 8.280 nan 0.000 0.557 4 G N 1.838 110.624 108.800 -0.024 0.000 2.537 4 G HA2 0.162 4.122 3.960 -0.000 0.000 0.273 4 G HA3 0.162 4.122 3.960 -0.000 0.000 0.273 4 G C 0.803 175.531 174.900 -0.287 0.000 1.189 4 G CA -0.601 44.455 45.100 -0.072 0.000 0.881 4 G HN 0.822 nan 8.290 nan 0.000 0.535 5 R N -0.155 120.198 120.500 -0.245 0.000 2.097 5 R HA -0.148 4.191 4.340 -0.000 0.000 0.236 5 R C 2.354 178.549 176.300 -0.175 0.000 1.135 5 R CA 2.307 58.224 56.100 -0.305 0.000 0.934 5 R CB -0.659 29.707 30.300 0.111 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.456 119.023 118.600 -0.056 0.000 2.446 6 c HA 0.008 4.578 4.570 -0.000 0.000 0.279 6 c C 2.477 176.552 174.090 -0.024 0.000 1.366 6 c CA 0.469 56.786 56.329 -0.020 0.000 1.763 6 c CB -0.723 41.789 42.510 0.003 0.000 1.929 6 c HN 0.649 nan 8.230 nan 0.000 0.509 7 E N 0.788 120.974 120.200 -0.024 0.000 2.051 7 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 7 E C 2.049 178.690 176.600 0.067 0.000 0.991 7 E CA 1.162 57.586 56.400 0.041 0.000 0.799 7 E CB -0.170 29.568 29.700 0.063 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N 0.800 121.990 121.223 -0.054 0.000 2.056 8 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 8 L C 2.283 179.046 176.870 -0.179 0.000 1.078 8 L CA 2.041 56.722 54.840 -0.266 0.000 0.749 8 L CB -0.657 41.081 42.059 -0.535 0.000 0.901 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N -0.347 122.408 122.820 -0.108 0.000 1.917 9 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 9 A C 2.458 180.033 177.584 -0.015 0.000 1.182 9 A CA 2.075 54.095 52.037 -0.028 0.000 0.633 9 A CB -1.229 17.784 19.000 0.023 0.000 0.819 9 A HN 0.578 nan 8.150 nan 0.000 0.448 10 A N -0.358 122.457 122.820 -0.007 0.000 1.898 10 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 10 A C 2.507 180.101 177.584 0.016 0.000 1.181 10 A CA 2.044 54.087 52.037 0.010 0.000 0.620 10 A CB -0.990 18.021 19.000 0.019 0.000 0.819 10 A HN 1.082 nan 8.150 nan 0.000 0.442 11 A N -0.534 122.293 122.820 0.012 0.000 1.902 11 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 11 A C 2.259 179.875 177.584 0.052 0.000 1.181 11 A CA 1.809 53.876 52.037 0.050 0.000 0.623 11 A CB -0.539 18.460 19.000 -0.002 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -1.004 118.545 119.600 -0.084 0.000 2.159 12 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 12 M C 2.275 178.529 176.300 -0.076 0.000 1.063 12 M CA 1.920 57.139 55.300 -0.135 0.000 1.110 12 M CB -0.280 32.223 32.600 -0.162 0.000 1.374 12 M HN 0.475 nan 8.290 nan 0.000 0.411 13 K N 0.404 120.787 120.400 -0.029 0.000 2.002 13 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 13 K C 2.077 178.664 176.600 -0.021 0.000 1.048 13 K CA 1.496 57.773 56.287 -0.017 0.000 0.930 13 K CB -0.085 32.418 32.500 0.005 0.000 0.714 13 K HN 0.133 nan 8.250 nan 0.000 0.438 14 R N -0.376 120.117 120.500 -0.011 0.000 2.119 14 R HA -0.194 4.145 4.340 -0.000 0.000 0.246 14 R C 1.713 177.939 176.300 -0.125 0.000 1.146 14 R CA 2.151 58.216 56.100 -0.058 0.000 0.962 14 R CB -0.269 30.003 30.300 -0.047 0.000 0.863 14 R HN 0.398 nan 8.270 nan 0.000 0.442 15 H N -1.768 117.223 119.070 -0.131 0.000 2.547 15 H HA 0.174 4.730 4.556 -0.001 0.000 0.266 15 H C 0.884 176.087 175.328 -0.208 0.000 0.988 15 H CA 0.800 56.745 56.048 -0.172 0.000 1.147 15 H CB 0.614 30.248 29.762 -0.213 0.000 1.365 15 H HN 0.530 nan 8.280 nan 0.000 0.589 16 G N 0.377 109.123 108.800 -0.089 0.000 2.149 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 16 G C 0.858 175.660 174.900 -0.162 0.000 1.018 16 G CA 0.400 45.441 45.100 -0.097 0.000 0.728 16 G HN 0.448 nan 8.290 nan 0.000 0.508 17 L N -0.336 120.725 121.223 -0.271 0.000 2.446 17 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 17 L C 1.289 178.079 176.870 -0.133 0.000 1.116 17 L CA 0.167 54.704 54.840 -0.504 0.000 0.844 17 L CB 0.030 41.455 42.059 -1.056 0.000 0.970 17 L HN 0.244 nan 8.230 nan 0.000 0.457 18 D N 1.494 121.898 120.400 0.007 0.000 2.401 18 D HA 0.009 4.649 4.640 -0.000 0.000 0.254 18 D C 0.481 176.895 176.300 0.189 0.000 1.192 18 D CA 0.496 54.586 54.000 0.150 0.000 0.885 18 D CB 0.387 41.248 40.800 0.101 0.000 1.147 18 D HN 0.033 nan 8.370 nan 0.000 0.478 19 K N 1.685 122.251 120.400 0.277 0.000 3.446 19 K HA -0.300 4.020 4.320 -0.000 0.000 0.312 19 K C -0.326 176.412 176.600 0.229 0.000 1.329 19 K CA 0.340 56.757 56.287 0.217 0.000 0.935 19 K CB -2.076 30.494 32.500 0.116 0.000 1.281 19 K HN 0.534 nan 8.250 nan 0.000 0.457 20 Y N 2.945 123.382 120.300 0.229 0.000 2.569 20 Y HA -0.065 4.484 4.550 -0.001 0.000 0.332 20 Y C 0.893 177.004 175.900 0.352 0.000 1.120 20 Y CA 0.680 58.906 58.100 0.210 0.000 1.416 20 Y CB 0.365 38.885 38.460 0.100 0.000 1.210 20 Y HN 0.112 nan 8.280 nan 0.000 0.528 21 Q N 4.179 123.743 119.800 -0.393 0.000 2.461 21 Q HA -0.255 4.085 4.340 -0.000 0.000 0.273 21 Q C 1.144 177.046 176.000 -0.163 0.000 1.163 21 Q CA 1.335 56.990 55.803 -0.247 0.000 0.929 21 Q CB -1.939 26.728 28.738 -0.120 0.000 1.334 21 Q HN 1.404 nan 8.270 nan 0.000 0.499 22 G N -1.504 107.236 108.800 -0.100 0.000 2.184 22 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 22 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 22 G C -0.314 174.504 174.900 -0.137 0.000 0.975 22 G CA 0.418 45.430 45.100 -0.147 0.000 0.642 22 G HN 0.336 nan 8.290 nan 0.000 0.536 23 Y N 2.423 122.798 120.300 0.125 0.000 2.383 23 Y HA 0.505 5.055 4.550 -0.001 0.000 0.344 23 Y C 1.313 177.375 175.900 0.269 0.000 0.986 23 Y CA -0.363 57.810 58.100 0.121 0.000 1.175 23 Y CB 1.044 39.486 38.460 -0.029 0.000 1.152 23 Y HN 0.394 nan 8.280 nan 0.000 0.511 24 S N 2.806 118.695 115.700 0.316 0.000 2.576 24 S HA -0.023 4.447 4.470 -0.000 0.000 0.272 24 S C 1.222 176.054 174.600 0.387 0.000 1.352 24 S CA -0.750 57.625 58.200 0.292 0.000 1.021 24 S CB 0.706 64.027 63.200 0.202 0.000 0.887 24 S HN 0.773 nan 8.310 nan 0.000 0.542 25 L N 2.981 124.412 121.223 0.346 0.000 2.081 25 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 25 L C 2.403 179.489 176.870 0.359 0.000 1.080 25 L CA 2.506 57.576 54.840 0.384 0.000 0.754 25 L CB -1.459 40.728 42.059 0.213 0.000 0.893 25 L HN 1.001 nan 8.230 nan 0.000 0.433 26 G N -0.970 108.001 108.800 0.286 0.000 2.448 26 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 26 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 26 G C 1.477 176.533 174.900 0.260 0.000 1.127 26 G CA 0.769 46.049 45.100 0.300 0.000 0.766 26 G HN 0.485 nan 8.290 nan 0.000 0.552 27 N N 0.332 119.147 118.700 0.192 0.000 2.104 27 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 27 N C 1.955 177.373 175.510 -0.154 0.000 1.024 27 N CA 1.348 54.436 53.050 0.063 0.000 0.853 27 N CB -0.296 38.114 38.487 -0.129 0.000 1.008 27 N HN 0.607 nan 8.380 nan 0.000 0.424 28 W N 1.069 122.345 121.300 -0.041 0.000 2.409 28 W HA -0.001 4.658 4.660 -0.001 0.000 0.299 28 W C 2.373 178.796 176.519 -0.162 0.000 1.203 28 W CA -0.018 57.209 57.345 -0.196 0.000 1.298 28 W CB -0.852 28.496 29.460 -0.187 0.000 1.127 28 W HN -0.202 nan 8.180 nan 0.000 0.528 29 V N -0.176 119.836 119.914 0.164 0.000 2.295 29 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 29 V C 2.230 178.301 176.094 -0.038 0.000 1.049 29 V CA 1.813 64.182 62.300 0.116 0.000 1.024 29 V CB -1.368 30.576 31.823 0.201 0.000 0.648 29 V HN 0.426 nan 8.190 nan 0.000 0.447 30 c N 0.382 118.873 118.600 -0.181 0.000 2.413 30 c HA -0.137 4.433 4.570 -0.000 0.000 0.276 30 c C 3.106 177.049 174.090 -0.246 0.000 1.248 30 c CA 0.877 56.871 56.329 -0.559 0.000 1.742 30 c CB -1.278 41.015 42.510 -0.363 0.000 2.017 30 c HN 0.597 nan 8.230 nan 0.000 0.481 31 A N 0.429 123.187 122.820 -0.104 0.000 1.883 31 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 31 A C 2.494 179.943 177.584 -0.225 0.000 1.186 31 A CA 2.528 54.478 52.037 -0.144 0.000 0.624 31 A CB -1.285 17.455 19.000 -0.433 0.000 0.822 31 A HN 0.873 nan 8.150 nan 0.000 0.444 32 A N -0.251 122.439 122.820 -0.216 0.000 1.933 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 32 A C 2.052 179.440 177.584 -0.327 0.000 1.175 32 A CA 2.430 54.371 52.037 -0.160 0.000 0.628 32 A CB -0.429 18.588 19.000 0.028 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.572 119.472 120.400 -0.593 0.000 2.032 33 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 33 K C 1.175 177.173 176.600 -1.003 0.000 1.048 33 K CA 1.970 57.453 56.287 -1.339 0.000 0.927 33 K CB -0.600 30.912 32.500 -1.647 0.000 0.712 33 K HN 0.396 nan 8.250 nan 0.000 0.441 34 F N 0.627 120.317 119.950 -0.433 0.000 2.698 34 F HA 0.194 4.720 4.527 -0.001 0.000 0.295 34 F C 2.020 177.719 175.800 -0.168 0.000 1.124 34 F CA 0.274 58.112 58.000 -0.271 0.000 1.426 34 F CB 0.215 39.080 39.000 -0.224 0.000 1.120 34 F HN 0.037 nan 8.300 nan 0.000 0.583 35 E N -0.214 119.963 120.200 -0.038 0.000 2.060 35 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 35 E C 1.928 178.510 176.600 -0.030 0.000 0.974 35 E CA 1.607 58.010 56.400 0.005 0.000 0.808 35 E CB -0.215 29.490 29.700 0.009 0.000 0.768 35 E HN 0.365 nan 8.360 nan 0.000 0.453 36 S N -0.758 114.880 115.700 -0.104 0.000 2.787 36 S HA 0.111 4.581 4.470 -0.000 0.000 0.255 36 S C 0.493 175.015 174.600 -0.130 0.000 1.051 36 S CA 0.123 58.280 58.200 -0.072 0.000 1.124 36 S CB 0.314 63.503 63.200 -0.018 0.000 1.104 36 S HN 0.062 nan 8.310 nan 0.000 0.623 37 N N 1.064 119.578 118.700 -0.310 0.000 2.747 37 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 37 N C -0.446 174.910 175.510 -0.256 0.000 1.107 37 N CA 0.927 53.723 53.050 -0.423 0.000 0.707 37 N CB -2.291 36.064 38.487 -0.220 0.000 1.054 37 N HN 0.561 nan 8.380 nan 0.000 0.555 38 F N -3.743 116.161 119.950 -0.076 0.000 2.953 38 F HA -0.269 4.258 4.527 -0.000 0.000 0.292 38 F C 0.771 176.608 175.800 0.061 0.000 0.747 38 F CA 0.720 58.710 58.000 -0.016 0.000 1.222 38 F CB -2.181 36.835 39.000 0.027 0.000 1.457 38 F HN 0.411 nan 8.300 nan 0.000 0.383 39 N N 1.028 119.830 118.700 0.169 0.000 2.420 39 N HA 0.290 5.030 4.740 -0.000 0.000 0.249 39 N C 1.172 176.758 175.510 0.127 0.000 1.033 39 N CA 0.624 53.756 53.050 0.136 0.000 0.944 39 N CB 1.133 39.664 38.487 0.074 0.000 1.113 39 N HN 0.218 nan 8.380 nan 0.000 0.502 40 T N 0.901 115.549 114.554 0.156 0.000 2.929 40 T HA -0.137 4.212 4.350 -0.000 0.000 0.271 40 T C 1.061 175.823 174.700 0.103 0.000 1.085 40 T CA 1.226 63.405 62.100 0.132 0.000 1.125 40 T CB -0.092 68.876 68.868 0.166 0.000 0.874 40 T HN 0.593 nan 8.240 nan 0.000 0.494 41 Q N 0.453 120.307 119.800 0.090 0.000 2.319 41 Q HA 0.526 4.866 4.340 -0.000 0.000 0.202 41 Q C 0.685 176.728 176.000 0.072 0.000 0.896 41 Q CA -0.342 55.510 55.803 0.082 0.000 0.942 41 Q CB 0.311 29.088 28.738 0.064 0.000 1.083 41 Q HN 0.701 nan 8.270 nan 0.000 0.510 42 A N 1.235 124.093 122.820 0.062 0.000 2.511 42 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 42 A C 0.291 177.883 177.584 0.015 0.000 1.069 42 A CA 0.334 52.392 52.037 0.034 0.000 0.763 42 A CB 0.091 19.108 19.000 0.027 0.000 1.001 42 A HN 0.245 nan 8.150 nan 0.000 0.498 43 T N 0.138 114.673 114.554 -0.031 0.000 2.909 43 T HA 0.690 5.039 4.350 -0.000 0.000 0.299 43 T C -0.889 173.738 174.700 -0.123 0.000 1.073 43 T CA -0.971 61.046 62.100 -0.138 0.000 0.999 43 T CB 1.420 70.193 68.868 -0.159 0.000 1.098 43 T HN 0.572 nan 8.240 nan 0.000 0.477 44 N N 0.667 119.264 118.700 -0.171 0.000 2.454 44 N HA 0.374 5.114 4.740 -0.000 0.000 0.291 44 N C -0.956 174.484 175.510 -0.116 0.000 1.079 44 N CA -0.816 52.175 53.050 -0.098 0.000 0.893 44 N CB 1.868 40.326 38.487 -0.048 0.000 1.512 44 N HN 0.423 nan 8.380 nan 0.000 0.497 45 R N 1.621 122.073 120.500 -0.080 0.000 2.340 45 R HA 0.289 4.629 4.340 -0.000 0.000 0.300 45 R C -0.505 175.779 176.300 -0.028 0.000 1.069 45 R CA -0.253 55.812 56.100 -0.058 0.000 0.984 45 R CB 0.461 30.739 30.300 -0.038 0.000 1.003 45 R HN 0.584 nan 8.270 nan 0.000 0.459 46 N N -0.462 118.230 118.700 -0.014 0.000 2.489 46 N HA 0.076 4.816 4.740 -0.000 0.000 0.284 46 N C 1.007 176.521 175.510 0.006 0.000 1.158 46 N CA -0.399 52.654 53.050 0.005 0.000 0.965 46 N CB 1.320 39.820 38.487 0.020 0.000 1.195 46 N HN 0.497 nan 8.380 nan 0.000 0.506 47 T N -3.102 111.458 114.554 0.010 0.000 3.113 47 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 47 T C 0.736 175.441 174.700 0.008 0.000 1.143 47 T CA 0.729 62.834 62.100 0.008 0.000 1.090 47 T CB -0.321 68.552 68.868 0.009 0.000 0.922 47 T HN 0.634 nan 8.240 nan 0.000 0.521 48 D N 0.483 120.890 120.400 0.011 0.000 2.328 48 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 48 D C 1.628 177.928 176.300 -0.000 0.000 1.072 48 D CA 0.359 54.363 54.000 0.007 0.000 0.850 48 D CB -0.662 40.147 40.800 0.014 0.000 0.922 48 D HN 0.512 nan 8.370 nan 0.000 0.516 49 G N 0.105 108.907 108.800 0.003 0.000 2.176 49 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 49 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 49 G C 0.448 175.355 174.900 0.011 0.000 0.979 49 G CA 0.470 45.572 45.100 0.003 0.000 0.641 49 G HN 0.832 nan 8.290 nan 0.000 0.530 50 S N -0.605 115.105 115.700 0.017 0.000 2.669 50 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 50 S C -0.047 174.570 174.600 0.027 0.000 1.225 50 S CA 0.522 58.746 58.200 0.040 0.000 0.991 50 S CB 2.249 65.481 63.200 0.054 0.000 0.987 50 S HN 0.656 nan 8.310 nan 0.000 0.552 51 T N 1.311 115.893 114.554 0.046 0.000 2.900 51 T HA 0.471 4.820 4.350 -0.000 0.000 0.295 51 T C -1.612 172.993 174.700 -0.159 0.000 1.044 51 T CA -0.727 61.289 62.100 -0.139 0.000 0.995 51 T CB 1.383 70.058 68.868 -0.322 0.000 1.072 51 T HN 0.628 nan 8.240 nan 0.000 0.473 52 D N 1.631 121.894 120.400 -0.228 0.000 2.198 52 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 52 D C -0.934 175.206 176.300 -0.267 0.000 1.079 52 D CA 0.026 53.976 54.000 -0.083 0.000 0.854 52 D CB 1.049 41.856 40.800 0.012 0.000 1.148 52 D HN 0.421 nan 8.370 nan 0.000 0.456 53 Y N 0.385 120.748 120.300 0.104 0.000 2.376 53 Y HA 0.504 5.054 4.550 -0.000 0.000 0.340 53 Y C 1.124 177.072 175.900 0.080 0.000 0.965 53 Y CA -0.350 57.800 58.100 0.084 0.000 1.078 53 Y CB 2.160 40.668 38.460 0.081 0.000 1.193 53 Y HN 0.649 nan 8.280 nan 0.000 0.452 54 G N 1.909 110.831 108.800 0.203 0.000 2.725 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 54 G C 0.563 175.517 174.900 0.089 0.000 1.357 54 G CA -0.130 45.054 45.100 0.140 0.000 0.866 54 G HN 0.855 nan 8.290 nan 0.000 0.548 55 I N -0.235 120.369 120.570 0.056 0.000 2.423 55 I HA -0.010 4.160 4.170 -0.000 0.000 0.254 55 I C 2.010 178.115 176.117 -0.020 0.000 1.151 55 I CA 1.571 62.881 61.300 0.016 0.000 1.421 55 I CB -0.135 37.849 38.000 -0.026 0.000 1.079 55 I HN 0.380 nan 8.210 nan 0.000 0.431 56 L N 0.356 121.581 121.223 0.003 0.000 2.769 56 L HA 0.182 4.522 4.340 -0.000 0.000 0.240 56 L C 0.124 177.137 176.870 0.238 0.000 1.163 56 L CA -0.149 54.688 54.840 -0.005 0.000 0.962 56 L CB 0.174 42.190 42.059 -0.072 0.000 1.258 56 L HN 0.193 nan 8.230 nan 0.000 0.513 57 Q N 1.016 120.927 119.800 0.185 0.000 2.452 57 Q HA -0.177 4.162 4.340 -0.000 0.000 0.318 57 Q C -0.229 175.937 176.000 0.277 0.000 1.386 57 Q CA 0.972 56.899 55.803 0.207 0.000 0.872 57 Q CB -1.699 27.147 28.738 0.181 0.000 1.151 57 Q HN 0.497 nan 8.270 nan 0.000 0.417 58 I N 1.015 121.754 120.570 0.283 0.000 2.474 58 I HA 0.119 4.288 4.170 -0.000 0.000 0.287 58 I C 1.169 177.497 176.117 0.351 0.000 1.048 58 I CA -0.091 61.367 61.300 0.262 0.000 1.383 58 I CB 0.750 38.868 38.000 0.197 0.000 1.412 58 I HN 0.139 nan 8.210 nan 0.000 0.531 59 N N 3.499 122.440 118.700 0.402 0.000 2.473 59 N HA 0.082 4.821 4.740 -0.000 0.000 0.291 59 N C 0.818 176.578 175.510 0.417 0.000 1.083 59 N CA -0.234 53.050 53.050 0.390 0.000 0.951 59 N CB 1.657 40.337 38.487 0.323 0.000 1.164 59 N HN 0.676 nan 8.380 nan 0.000 0.480 60 S N 2.927 118.826 115.700 0.331 0.000 2.515 60 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 60 S C 1.661 176.301 174.600 0.066 0.000 0.987 60 S CA 0.347 58.685 58.200 0.232 0.000 0.936 60 S CB -0.008 63.356 63.200 0.274 0.000 0.766 60 S HN 0.732 nan 8.310 nan 0.000 0.528 61 R N -0.056 120.468 120.500 0.039 0.000 2.148 61 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 61 R C 1.143 177.134 176.300 -0.516 0.000 1.088 61 R CA 1.301 57.279 56.100 -0.203 0.000 0.985 61 R CB -0.321 29.884 30.300 -0.159 0.000 0.880 61 R HN 0.590 nan 8.270 nan 0.000 0.451 62 W N -2.778 118.375 121.300 -0.245 0.000 2.942 62 W HA 0.284 4.944 4.660 -0.000 0.000 0.260 62 W C 0.765 176.917 176.519 -0.612 0.000 1.101 62 W CA -0.659 56.334 57.345 -0.587 0.000 1.436 62 W CB 0.127 28.915 29.460 -1.120 0.000 0.883 62 W HN -0.007 nan 8.180 nan 0.000 0.646 63 W N -0.326 121.101 121.300 0.212 0.000 2.940 63 W HA 0.290 4.951 4.660 0.000 0.000 0.297 63 W C 0.654 177.220 176.519 0.078 0.000 1.149 63 W CA -0.071 57.360 57.345 0.143 0.000 1.564 63 W CB 0.025 29.561 29.460 0.128 0.000 1.010 63 W HN -0.307 nan 8.180 nan 0.000 0.578 64 c N -0.951 117.782 118.600 0.222 0.000 3.241 64 c HA 0.625 5.195 4.570 -0.000 0.000 0.312 64 c C -0.719 173.383 174.090 0.021 0.000 1.350 64 c CA -1.288 55.100 56.329 0.098 0.000 1.415 64 c CB 1.125 43.666 42.510 0.052 0.000 1.770 64 c HN 0.115 nan 8.230 nan 0.000 0.466 65 N N 1.070 119.757 118.700 -0.023 0.000 2.457 65 N HA 0.399 5.139 4.740 -0.000 0.000 0.250 65 N C 0.102 175.570 175.510 -0.070 0.000 0.982 65 N CA -0.128 52.900 53.050 -0.037 0.000 0.941 65 N CB 0.900 39.368 38.487 -0.031 0.000 1.120 65 N HN 0.837 nan 8.380 nan 0.000 0.505 66 D N 2.170 122.542 120.400 -0.047 0.000 2.363 66 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 66 D C 1.151 177.451 176.300 0.000 0.000 1.093 66 D CA 0.140 54.115 54.000 -0.041 0.000 0.837 66 D CB -0.403 40.421 40.800 0.039 0.000 0.948 66 D HN 0.634 nan 8.370 nan 0.000 0.507 67 G N 1.966 110.761 108.800 -0.008 0.000 2.175 67 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.265 67 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.265 67 G C 0.907 175.810 174.900 0.005 0.000 0.979 67 G CA 0.664 45.761 45.100 -0.005 0.000 0.663 67 G HN 0.659 nan 8.290 nan 0.000 0.533 68 R N -1.315 119.196 120.500 0.018 0.000 2.569 68 R HA 0.345 4.684 4.340 -0.000 0.000 0.422 68 R C -0.356 175.954 176.300 0.017 0.000 0.980 68 R CA 0.321 56.434 56.100 0.022 0.000 1.164 68 R CB 0.080 30.403 30.300 0.039 0.000 1.520 68 R HN 0.176 nan 8.270 nan 0.000 0.567 69 T N 3.670 118.227 114.554 0.004 0.000 3.060 69 T HA 0.345 4.695 4.350 -0.000 0.000 0.367 69 T C -2.654 172.016 174.700 -0.050 0.000 1.229 69 T CA -1.503 60.588 62.100 -0.016 0.000 1.104 69 T CB 1.615 70.478 68.868 -0.008 0.000 1.083 69 T HN 0.072 nan 8.240 nan 0.000 0.524 70 P HA 0.292 nan 4.420 nan 0.000 0.271 70 P C 1.048 178.294 177.300 -0.090 0.000 1.216 70 P CA 0.450 63.514 63.100 -0.059 0.000 0.776 70 P CB 0.537 32.211 31.700 -0.043 0.000 0.881 71 G N 1.431 110.171 108.800 -0.100 0.000 2.148 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 71 G C 0.331 175.106 174.900 -0.208 0.000 0.981 71 G CA 0.424 45.445 45.100 -0.131 0.000 0.670 71 G HN 0.906 nan 8.290 nan 0.000 0.528 72 S N -1.249 114.323 115.700 -0.212 0.000 2.707 72 S HA 0.879 5.349 4.470 -0.000 0.000 0.276 72 S C 0.308 174.722 174.600 -0.310 0.000 1.179 72 S CA -0.468 57.538 58.200 -0.323 0.000 0.992 72 S CB 1.967 65.021 63.200 -0.244 0.000 1.030 72 S HN 0.498 nan 8.310 nan 0.000 0.554 73 R N 0.211 120.465 120.500 -0.410 0.000 2.856 73 R HA 0.593 4.933 4.340 -0.000 0.000 0.258 73 R C -0.755 175.451 176.300 -0.155 0.000 1.066 73 R CA -0.690 55.242 56.100 -0.278 0.000 1.045 73 R CB 0.509 30.620 30.300 -0.316 0.000 1.178 73 R HN 0.729 nan 8.270 nan 0.000 0.499 74 N N 1.216 119.872 118.700 -0.074 0.000 2.752 74 N HA 0.121 4.860 4.740 -0.000 0.000 0.260 74 N C -0.489 175.053 175.510 0.055 0.000 1.562 74 N CA 0.030 53.081 53.050 0.003 0.000 0.788 74 N CB 0.443 38.929 38.487 -0.002 0.000 1.192 74 N HN 0.392 nan 8.380 nan 0.000 0.503 75 L N 0.106 121.374 121.223 0.075 0.000 2.201 75 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 75 L C 1.798 178.822 176.870 0.256 0.000 1.105 75 L CA 1.005 55.930 54.840 0.143 0.000 0.775 75 L CB -0.711 41.362 42.059 0.024 0.000 0.913 75 L HN 0.558 nan 8.230 nan 0.000 0.440 76 c N -0.573 118.214 118.600 0.312 0.000 2.562 76 c HA 0.127 4.697 4.570 -0.000 0.000 0.266 76 c C 1.079 175.246 174.090 0.128 0.000 1.382 76 c CA -0.276 56.189 56.329 0.227 0.000 1.742 76 c CB -1.868 40.781 42.510 0.231 0.000 1.812 76 c HN 0.690 nan 8.230 nan 0.000 0.559 77 N N 0.726 119.489 118.700 0.104 0.000 2.738 77 N HA -0.182 4.557 4.740 -0.000 0.000 0.249 77 N C -0.654 174.882 175.510 0.042 0.000 1.047 77 N CA 0.803 53.889 53.050 0.060 0.000 0.707 77 N CB -1.235 37.284 38.487 0.052 0.000 0.937 77 N HN 0.776 nan 8.380 nan 0.000 0.545 78 I N -5.008 115.586 120.570 0.040 0.000 2.894 78 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 78 I C -2.738 173.372 176.117 -0.010 0.000 1.188 78 I CA -2.617 58.692 61.300 0.016 0.000 1.014 78 I CB 2.470 40.482 38.000 0.021 0.000 1.242 78 I HN -0.310 nan 8.210 nan 0.000 0.430 79 P HA 0.147 nan 4.420 nan 0.000 0.271 79 P C 0.426 177.649 177.300 -0.129 0.000 1.218 79 P CA -0.230 62.828 63.100 -0.071 0.000 0.780 79 P CB 1.016 32.680 31.700 -0.059 0.000 0.901 80 c N 1.244 119.693 118.600 -0.251 0.000 2.419 80 c HA -0.120 4.450 4.570 -0.000 0.000 0.281 80 c C 2.889 176.729 174.090 -0.417 0.000 1.336 80 c CA 1.621 57.649 56.329 -0.501 0.000 1.770 80 c CB -1.880 39.888 42.510 -1.236 0.000 1.929 80 c HN 0.709 nan 8.230 nan 0.000 0.509 81 S N 2.037 117.579 115.700 -0.265 0.000 2.419 81 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 81 S C 1.914 176.480 174.600 -0.057 0.000 1.016 81 S CA 1.298 59.428 58.200 -0.116 0.000 0.974 81 S CB -0.505 62.660 63.200 -0.059 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.492 82 A N 1.632 124.417 122.820 -0.058 0.000 2.070 82 A HA 0.189 4.508 4.320 -0.000 0.000 0.220 82 A C 2.098 179.679 177.584 -0.005 0.000 1.159 82 A CA 1.091 53.115 52.037 -0.021 0.000 0.656 82 A CB -0.713 18.276 19.000 -0.018 0.000 0.800 82 A HN 0.595 nan 8.150 nan 0.000 0.453 83 L N -0.879 120.339 121.223 -0.009 0.000 2.599 83 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 83 L C 1.125 178.038 176.870 0.071 0.000 1.141 83 L CA 0.110 54.971 54.840 0.035 0.000 0.877 83 L CB -0.055 42.043 42.059 0.064 0.000 1.009 83 L HN 0.324 nan 8.230 nan 0.000 0.447 84 L N -0.678 120.586 121.223 0.068 0.000 2.700 84 L HA 0.158 4.498 4.340 -0.000 0.000 0.234 84 L C 1.148 178.059 176.870 0.068 0.000 1.156 84 L CA -0.284 54.611 54.840 0.091 0.000 0.946 84 L CB -0.040 42.085 42.059 0.110 0.000 1.216 84 L HN 0.215 nan 8.230 nan 0.000 0.493 85 S N -1.794 113.938 115.700 0.053 0.000 2.593 85 S HA 0.144 4.614 4.470 -0.000 0.000 0.269 85 S C 1.262 175.906 174.600 0.073 0.000 1.334 85 S CA -0.468 57.762 58.200 0.050 0.000 1.015 85 S CB 1.688 64.910 63.200 0.037 0.000 0.912 85 S HN 0.111 nan 8.310 nan 0.000 0.541 86 S N 1.132 116.874 115.700 0.069 0.000 2.383 86 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 86 S C 0.775 175.471 174.600 0.161 0.000 1.026 86 S CA 0.981 59.236 58.200 0.092 0.000 0.981 86 S CB -0.615 62.604 63.200 0.031 0.000 0.818 86 S HN 0.941 nan 8.310 nan 0.000 0.472 87 D N 1.514 121.982 120.400 0.114 0.000 2.304 87 D HA 0.092 4.731 4.640 -0.000 0.000 0.247 87 D C 0.887 177.214 176.300 0.044 0.000 1.089 87 D CA -0.434 53.640 54.000 0.123 0.000 0.910 87 D CB 1.027 41.887 40.800 0.100 0.000 1.199 87 D HN 0.382 nan 8.370 nan 0.000 0.426 88 I N -1.980 118.550 120.570 -0.065 0.000 3.812 88 I HA -0.021 4.149 4.170 -0.000 0.000 0.320 88 I C 1.036 176.982 176.117 -0.283 0.000 1.276 88 I CA -0.422 60.736 61.300 -0.235 0.000 1.164 88 I CB -0.249 37.486 38.000 -0.441 0.000 1.009 88 I HN 0.126 nan 8.210 nan 0.000 0.431 89 T N 1.836 116.317 114.554 -0.121 0.000 2.652 89 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 89 T C 2.181 176.853 174.700 -0.047 0.000 1.039 89 T CA 2.046 64.145 62.100 -0.002 0.000 1.153 89 T CB -0.304 68.662 68.868 0.162 0.000 0.863 89 T HN 0.614 nan 8.240 nan 0.000 0.428 90 A N 1.365 124.168 122.820 -0.029 0.000 1.902 90 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 90 A C 2.639 180.197 177.584 -0.043 0.000 1.181 90 A CA 1.956 53.979 52.037 -0.022 0.000 0.623 90 A CB -0.899 18.098 19.000 -0.005 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.452 115.209 115.700 -0.065 0.000 2.368 91 S HA -0.131 4.338 4.470 -0.000 0.000 0.225 91 S C 1.901 176.427 174.600 -0.123 0.000 1.030 91 S CA 1.451 59.609 58.200 -0.069 0.000 0.999 91 S CB -0.472 62.684 63.200 -0.073 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.612 122.399 119.914 -0.211 0.000 2.343 92 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 92 V C 1.883 177.843 176.094 -0.223 0.000 1.051 92 V CA 1.772 63.901 62.300 -0.284 0.000 1.036 92 V CB -0.961 30.631 31.823 -0.385 0.000 0.654 92 V HN 0.501 nan 8.190 nan 0.000 0.451 93 N N -1.023 117.596 118.700 -0.136 0.000 2.166 93 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 93 N C 1.895 177.359 175.510 -0.078 0.000 1.019 93 N CA 1.497 54.486 53.050 -0.101 0.000 0.856 93 N CB -0.266 38.194 38.487 -0.045 0.000 0.993 93 N HN 0.532 nan 8.380 nan 0.000 0.426 94 c N 0.725 119.290 118.600 -0.058 0.000 2.476 94 c HA 0.151 4.721 4.570 -0.000 0.000 0.278 94 c C 2.881 176.910 174.090 -0.102 0.000 1.274 94 c CA 0.803 57.108 56.329 -0.040 0.000 1.713 94 c CB -1.152 41.358 42.510 0.001 0.000 2.039 94 c HN 0.476 nan 8.230 nan 0.000 0.484 95 A N 0.476 123.257 122.820 -0.066 0.000 1.948 95 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 95 A C 2.170 179.760 177.584 0.009 0.000 1.177 95 A CA 2.084 54.155 52.037 0.058 0.000 0.636 95 A CB -0.636 18.422 19.000 0.097 0.000 0.815 95 A HN 0.787 nan 8.150 nan 0.000 0.449 96 K N -0.499 119.806 120.400 -0.158 0.000 2.211 96 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 96 K C 1.924 178.568 176.600 0.074 0.000 1.050 96 K CA 1.356 57.528 56.287 -0.192 0.000 0.945 96 K CB -0.080 32.141 32.500 -0.465 0.000 0.732 96 K HN 0.477 nan 8.250 nan 0.000 0.451 97 K N 0.543 120.952 120.400 0.015 0.000 2.116 97 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 97 K C 2.006 178.615 176.600 0.015 0.000 1.052 97 K CA 0.788 57.119 56.287 0.074 0.000 0.952 97 K CB 0.039 32.606 32.500 0.111 0.000 0.729 97 K HN 0.065 nan 8.250 nan 0.000 0.446 98 I N 1.137 121.560 120.570 -0.244 0.000 2.226 98 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 98 I C 0.750 176.794 176.117 -0.123 0.000 1.100 98 I CA 0.849 61.846 61.300 -0.505 0.000 1.374 98 I CB 0.015 37.455 38.000 -0.934 0.000 1.057 98 I HN -0.155 nan 8.210 nan 0.000 0.413 99 V N 2.287 122.248 119.914 0.078 0.000 2.276 99 V HA 0.038 4.157 4.120 -0.000 0.000 0.249 99 V C 1.174 177.408 176.094 0.233 0.000 1.160 99 V CA 0.379 62.803 62.300 0.207 0.000 1.042 99 V CB 0.263 32.346 31.823 0.434 0.000 1.224 99 V HN 0.396 nan 8.190 nan 0.000 0.496 100 S N 1.120 116.899 115.700 0.131 0.000 2.556 100 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 100 S C 0.346 174.981 174.600 0.058 0.000 0.970 100 S CA 0.029 58.293 58.200 0.107 0.000 0.912 100 S CB 0.036 63.296 63.200 0.100 0.000 0.790 100 S HN 0.805 nan 8.310 nan 0.000 0.504 101 D N -0.216 120.220 120.400 0.061 0.000 2.677 101 D HA 0.160 4.800 4.640 -0.000 0.000 0.298 101 D C 0.929 177.227 176.300 -0.003 0.000 1.250 101 D CA -0.219 53.790 54.000 0.014 0.000 0.888 101 D CB 0.990 41.814 40.800 0.041 0.000 1.397 101 D HN 0.209 nan 8.370 nan 0.000 0.461 102 V N -1.870 117.959 119.914 -0.141 0.000 3.241 102 V HA 0.047 4.167 4.120 -0.000 0.000 0.269 102 V C 0.668 176.502 176.094 -0.433 0.000 1.151 102 V CA 1.453 63.550 62.300 -0.338 0.000 1.158 102 V CB -1.435 30.128 31.823 -0.433 0.000 0.764 102 V HN 0.568 nan 8.190 nan 0.000 0.508 103 H N 0.265 119.382 119.070 0.080 0.000 2.592 103 H HA 0.488 5.044 4.556 -0.000 0.000 0.279 103 H C 2.055 177.463 175.328 0.134 0.000 1.089 103 H CA 0.413 56.544 56.048 0.139 0.000 1.150 103 H CB 0.598 30.412 29.762 0.086 0.000 1.575 103 H HN 0.466 nan 8.280 nan 0.000 0.547 104 G N 0.437 109.358 108.800 0.202 0.000 2.509 104 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 104 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 104 G C 1.384 176.193 174.900 -0.152 0.000 1.124 104 G CA 0.207 45.338 45.100 0.051 0.000 0.776 104 G HN 0.333 nan 8.290 nan 0.000 0.547 105 M N 0.875 120.199 119.600 -0.461 0.000 2.632 105 M HA 0.022 4.502 4.480 -0.000 0.000 0.256 105 M C 1.648 177.660 176.300 -0.480 0.000 1.080 105 M CA 0.322 55.099 55.300 -0.873 0.000 1.084 105 M CB -0.208 30.983 32.600 -2.348 0.000 1.439 105 M HN 0.145 nan 8.290 nan 0.000 0.509 106 N N 0.940 119.561 118.700 -0.132 0.000 2.519 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 106 N C 1.586 177.111 175.510 0.024 0.000 1.062 106 N CA 0.926 54.073 53.050 0.162 0.000 0.910 106 N CB 0.036 38.638 38.487 0.192 0.000 0.958 106 N HN 0.353 nan 8.380 nan 0.000 0.445 107 A N 0.246 122.955 122.820 -0.185 0.000 2.070 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 107 A C 0.648 177.971 177.584 -0.435 0.000 1.159 107 A CA 0.586 52.382 52.037 -0.403 0.000 0.656 107 A CB -0.171 18.374 19.000 -0.758 0.000 0.800 107 A HN 0.282 nan 8.150 nan 0.000 0.453 108 W N -0.044 121.245 121.300 -0.018 0.000 2.316 108 W HA 0.393 5.054 4.660 0.001 0.000 0.308 108 W C 0.668 177.262 176.519 0.125 0.000 1.106 108 W CA -0.918 56.452 57.345 0.041 0.000 1.262 108 W CB 1.121 30.587 29.460 0.009 0.000 1.233 108 W HN -0.040 nan 8.180 nan 0.000 0.447 109 V N 3.778 123.840 119.914 0.247 0.000 2.343 109 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 109 V C 2.251 178.437 176.094 0.153 0.000 1.051 109 V CA 2.708 65.108 62.300 0.167 0.000 1.036 109 V CB -0.979 30.905 31.823 0.101 0.000 0.654 109 V HN 0.704 nan 8.190 nan 0.000 0.451 110 A N -1.232 121.701 122.820 0.189 0.000 1.969 110 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 110 A C 1.933 179.566 177.584 0.082 0.000 1.169 110 A CA 1.588 53.688 52.037 0.104 0.000 0.635 110 A CB -0.810 18.272 19.000 0.137 0.000 0.810 110 A HN 0.746 nan 8.150 nan 0.000 0.445 111 W N 0.778 122.092 121.300 0.023 0.000 2.355 111 W HA -0.167 4.493 4.660 -0.001 0.000 0.309 111 W C 2.285 178.780 176.519 -0.040 0.000 1.206 111 W CA 1.932 59.254 57.345 -0.038 0.000 1.284 111 W CB -0.121 29.313 29.460 -0.043 0.000 1.145 111 W HN 0.225 nan 8.180 nan 0.000 0.502 112 R N -0.115 120.452 120.500 0.112 0.000 2.096 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 112 R C 1.817 177.965 176.300 -0.254 0.000 1.127 112 R CA 1.677 57.693 56.100 -0.141 0.000 0.968 112 R CB -0.536 29.814 30.300 0.082 0.000 0.861 112 R HN 0.196 nan 8.270 nan 0.000 0.440 113 N N -0.273 118.318 118.700 -0.180 0.000 2.333 113 N HA -0.027 4.713 4.740 -0.000 0.000 0.178 113 N C 1.226 176.556 175.510 -0.300 0.000 1.018 113 N CA 0.895 53.826 53.050 -0.198 0.000 0.882 113 N CB 0.275 38.679 38.487 -0.139 0.000 0.984 113 N HN 0.093 nan 8.380 nan 0.000 0.434 114 R N -1.239 119.015 120.500 -0.410 0.000 2.419 114 R HA 0.345 4.685 4.340 -0.000 0.000 0.235 114 R C 1.039 177.061 176.300 -0.465 0.000 0.899 114 R CA 0.101 55.849 56.100 -0.587 0.000 1.048 114 R CB -0.080 29.471 30.300 -1.249 0.000 1.182 114 R HN 0.217 nan 8.270 nan 0.000 0.544 115 c N 0.383 118.686 118.600 -0.494 0.000 2.374 115 c HA 0.252 4.821 4.570 -0.000 0.000 0.412 115 c C 1.171 174.899 174.090 -0.604 0.000 1.421 115 c CA -0.494 55.551 56.329 -0.472 0.000 2.484 115 c CB 0.251 42.441 42.510 -0.533 0.000 2.598 115 c HN 0.248 nan 8.230 nan 0.000 0.584 116 K N 1.407 121.148 120.400 -1.098 0.000 2.511 116 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 116 K C 1.059 177.429 176.600 -0.383 0.000 1.008 116 K CA 1.259 56.981 56.287 -0.941 0.000 1.050 116 K CB -0.198 31.640 32.500 -1.103 0.000 0.889 116 K HN 0.698 nan 8.250 nan 0.000 0.484 117 G N 2.703 111.386 108.800 -0.195 0.000 2.179 117 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 117 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 117 G C 0.135 174.994 174.900 -0.068 0.000 1.010 117 G CA 0.875 45.922 45.100 -0.089 0.000 0.736 117 G HN 0.881 nan 8.290 nan 0.000 0.513 118 T N -3.324 111.192 114.554 -0.062 0.000 2.919 118 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 118 T C -0.098 174.627 174.700 0.043 0.000 1.020 118 T CA 0.118 62.211 62.100 -0.010 0.000 0.994 118 T CB 2.040 70.907 68.868 -0.001 0.000 1.180 118 T HN 0.057 nan 8.240 nan 0.000 0.566 119 D N 1.007 121.440 120.400 0.055 0.000 2.551 119 D HA 0.185 4.825 4.640 -0.000 0.000 0.223 119 D C 1.560 177.937 176.300 0.127 0.000 1.144 119 D CA -0.252 53.785 54.000 0.062 0.000 1.025 119 D CB -0.270 40.542 40.800 0.019 0.000 1.085 119 D HN 0.534 nan 8.370 nan 0.000 0.506 120 V N 1.028 121.054 119.914 0.187 0.000 2.970 120 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 120 V C 1.598 177.871 176.094 0.299 0.000 1.100 120 V CA 0.831 63.337 62.300 0.344 0.000 1.122 120 V CB -0.492 31.515 31.823 0.307 0.000 0.721 120 V HN 0.372 nan 8.190 nan 0.000 0.483 121 N N 1.726 120.526 118.700 0.167 0.000 2.443 121 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 121 N C 1.947 177.493 175.510 0.060 0.000 1.037 121 N CA 1.563 54.686 53.050 0.123 0.000 0.896 121 N CB -0.197 38.337 38.487 0.078 0.000 0.959 121 N HN 0.667 nan 8.380 nan 0.000 0.442 122 A N 0.511 123.311 122.820 -0.033 0.000 1.948 122 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 122 A C 1.799 179.206 177.584 -0.295 0.000 1.177 122 A CA 1.067 52.962 52.037 -0.236 0.000 0.636 122 A CB -1.073 17.664 19.000 -0.439 0.000 0.815 122 A HN 0.418 nan 8.150 nan 0.000 0.449 123 W N -0.017 121.339 121.300 0.094 0.000 2.525 123 W HA 0.062 4.723 4.660 0.002 0.000 0.259 123 W C 1.697 178.266 176.519 0.083 0.000 1.253 123 W CA 0.884 58.294 57.345 0.107 0.000 1.262 123 W CB -0.174 29.371 29.460 0.142 0.000 1.122 123 W HN 0.537 nan 8.180 nan 0.000 0.607 124 I N -2.891 117.790 120.570 0.186 0.000 4.154 124 I HA 0.342 4.512 4.170 -0.000 0.000 0.334 124 I C 1.007 177.160 176.117 0.059 0.000 1.371 124 I CA -0.553 60.822 61.300 0.125 0.000 1.110 124 I CB -0.236 37.844 38.000 0.133 0.000 1.085 124 I HN -0.328 nan 8.210 nan 0.000 0.398 125 R N 2.010 122.522 120.500 0.021 0.000 2.543 125 R HA 0.372 4.712 4.340 -0.000 0.000 0.277 125 R C 1.183 177.477 176.300 -0.010 0.000 1.074 125 R CA 1.323 57.421 56.100 -0.005 0.000 1.076 125 R CB 0.602 30.879 30.300 -0.038 0.000 0.993 125 R HN 0.530 nan 8.270 nan 0.000 0.459 126 G N 1.957 110.755 108.800 -0.004 0.000 2.176 126 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 126 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 126 G C -0.034 174.870 174.900 0.006 0.000 0.979 126 G CA 0.105 45.202 45.100 -0.004 0.000 0.641 126 G HN 0.646 nan 8.290 nan 0.000 0.530 127 c N -0.462 118.147 118.600 0.014 0.000 2.354 127 c HA 0.903 5.473 4.570 -0.000 0.000 0.381 127 c C 0.686 174.786 174.090 0.016 0.000 1.240 127 c CA -0.749 55.590 56.329 0.017 0.000 2.089 127 c CB 1.624 44.150 42.510 0.027 0.000 2.234 127 c HN 0.713 nan 8.230 nan 0.000 0.544 128 R N 1.123 121.632 120.500 0.014 0.000 2.272 128 R HA 0.779 5.119 4.340 -0.000 0.000 0.323 128 R C -1.409 174.900 176.300 0.015 0.000 1.002 128 R CA 0.112 56.220 56.100 0.013 0.000 0.900 128 R CB -0.620 29.685 30.300 0.009 0.000 1.151 128 R HN 0.778 nan 8.270 nan 0.000 0.507 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.077 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502