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 1zmy_1_L 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 0.000 176.646 176.600 0.076 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 2 V N 3.178 123.109 119.914 0.028 0.000 2.516 2 V HA 0.354 4.475 4.120 0.000 0.000 0.271 2 V C -0.487 175.673 176.094 0.110 0.000 0.992 2 V CA -0.749 61.631 62.300 0.133 0.000 0.857 2 V CB 0.271 32.154 31.823 0.100 0.000 1.047 2 V HN 0.583 nan 8.190 nan 0.000 0.455 3 F N 1.833 121.802 119.950 0.031 0.000 2.587 3 F HA 0.501 5.028 4.527 0.000 0.000 0.319 3 F C 1.415 177.135 175.800 -0.134 0.000 1.253 3 F CA 1.104 59.059 58.000 -0.076 0.000 1.345 3 F CB 0.420 39.318 39.000 -0.170 0.000 1.172 3 F HN 0.470 nan 8.300 nan 0.000 0.588 4 G N -0.119 108.668 108.800 -0.021 0.000 2.482 4 G HA2 0.424 4.384 3.960 0.000 0.000 0.317 4 G HA3 0.424 4.384 3.960 0.000 0.000 0.317 4 G C 0.352 175.049 174.900 -0.339 0.000 1.241 4 G CA -0.748 44.287 45.100 -0.108 0.000 0.967 4 G HN 0.663 nan 8.290 nan 0.000 0.482 5 R N 0.540 120.841 120.500 -0.331 0.000 2.227 5 R HA -0.291 4.050 4.340 0.000 0.000 0.246 5 R C 2.219 178.435 176.300 -0.140 0.000 1.119 5 R CA 2.984 58.949 56.100 -0.225 0.000 0.930 5 R CB -0.879 29.534 30.300 0.188 0.000 0.912 5 R HN 0.560 nan 8.270 nan 0.000 0.435 6 c N 0.061 118.636 118.600 -0.041 0.000 2.446 6 c HA -0.054 4.517 4.570 0.000 0.000 0.277 6 c C 2.608 176.694 174.090 -0.006 0.000 1.275 6 c CA 0.964 57.288 56.329 -0.007 0.000 1.727 6 c CB -1.016 41.498 42.510 0.007 0.000 2.010 6 c HN 0.716 nan 8.230 nan 0.000 0.486 7 E N 0.668 120.868 120.200 -0.000 0.000 2.085 7 E HA -0.270 4.081 4.350 0.000 0.000 0.194 7 E C 2.015 178.725 176.600 0.185 0.000 0.994 7 E CA 1.337 57.785 56.400 0.080 0.000 0.801 7 E CB -0.212 29.525 29.700 0.061 0.000 0.743 7 E HN 0.518 nan 8.360 nan 0.000 0.453 8 L N 0.826 122.085 121.223 0.061 0.000 2.027 8 L HA -0.018 4.322 4.340 0.000 0.000 0.206 8 L C 2.351 179.151 176.870 -0.116 0.000 1.074 8 L CA 2.111 56.852 54.840 -0.165 0.000 0.745 8 L CB -0.890 40.879 42.059 -0.483 0.000 0.898 8 L HN 0.202 nan 8.230 nan 0.000 0.433 9 A N -0.059 122.723 122.820 -0.064 0.000 1.884 9 A HA -0.293 4.027 4.320 0.000 0.000 0.219 9 A C 2.486 180.074 177.584 0.005 0.000 1.197 9 A CA 2.703 54.743 52.037 0.004 0.000 0.637 9 A CB -1.473 17.554 19.000 0.045 0.000 0.827 9 A HN 0.631 nan 8.150 nan 0.000 0.450 10 A N -0.371 122.458 122.820 0.015 0.000 1.859 10 A HA 0.052 4.373 4.320 0.000 0.000 0.217 10 A C 2.606 180.195 177.584 0.007 0.000 1.198 10 A CA 2.920 54.967 52.037 0.016 0.000 0.629 10 A CB -1.356 17.661 19.000 0.028 0.000 0.830 10 A HN 1.336 nan 8.150 nan 0.000 0.446 11 A N -0.756 122.087 122.820 0.039 0.000 1.892 11 A HA -0.218 4.103 4.320 0.000 0.000 0.218 11 A C 2.321 179.936 177.584 0.052 0.000 1.188 11 A CA 2.169 54.246 52.037 0.067 0.000 0.631 11 A CB -0.623 18.447 19.000 0.117 0.000 0.822 11 A HN 0.564 nan 8.150 nan 0.000 0.447 12 M N -1.152 118.426 119.600 -0.035 0.000 2.159 12 M HA -0.158 4.322 4.480 0.000 0.000 0.263 12 M C 2.302 178.551 176.300 -0.086 0.000 1.063 12 M CA 2.012 57.259 55.300 -0.087 0.000 1.110 12 M CB -0.312 32.213 32.600 -0.126 0.000 1.374 12 M HN 0.516 nan 8.290 nan 0.000 0.411 13 K N 0.544 120.915 120.400 -0.047 0.000 2.026 13 K HA -0.200 4.120 4.320 0.000 0.000 0.208 13 K C 2.157 178.719 176.600 -0.064 0.000 1.048 13 K CA 1.421 57.685 56.287 -0.038 0.000 0.929 13 K CB -0.123 32.372 32.500 -0.007 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.439 14 R N -0.163 120.284 120.500 -0.088 0.000 2.091 14 R HA -0.152 4.188 4.340 0.000 0.000 0.238 14 R C 1.424 177.582 176.300 -0.236 0.000 1.136 14 R CA 1.590 57.591 56.100 -0.165 0.000 0.959 14 R CB -0.242 29.927 30.300 -0.218 0.000 0.856 14 R HN 0.406 nan 8.270 nan 0.000 0.437 15 H N -0.594 118.407 119.070 -0.115 0.000 2.572 15 H HA 0.075 4.631 4.556 0.000 0.000 0.278 15 H C 0.692 175.903 175.328 -0.195 0.000 1.050 15 H CA 0.890 56.847 56.048 -0.152 0.000 1.168 15 H CB 0.035 29.683 29.762 -0.190 0.000 1.316 15 H HN 0.611 nan 8.280 nan 0.000 0.610 16 G N 1.222 109.971 108.800 -0.085 0.000 2.249 16 G HA2 -0.278 3.683 3.960 0.000 0.000 0.273 16 G HA3 -0.278 3.683 3.960 0.000 0.000 0.273 16 G C 1.008 175.812 174.900 -0.161 0.000 1.036 16 G CA 0.367 45.415 45.100 -0.086 0.000 0.824 16 G HN 0.476 nan 8.290 nan 0.000 0.504 17 L N -0.502 120.544 121.223 -0.296 0.000 2.509 17 L HA 0.162 4.502 4.340 0.000 0.000 0.222 17 L C 1.293 178.048 176.870 -0.192 0.000 1.123 17 L CA 0.215 54.703 54.840 -0.587 0.000 0.856 17 L CB 0.143 41.494 42.059 -1.179 0.000 0.985 17 L HN 0.277 nan 8.230 nan 0.000 0.456 18 D N 1.524 121.919 120.400 -0.008 0.000 2.349 18 D HA -0.046 4.594 4.640 0.000 0.000 0.266 18 D C 0.270 176.686 176.300 0.194 0.000 1.293 18 D CA 0.424 54.510 54.000 0.143 0.000 0.926 18 D CB -0.012 40.845 40.800 0.094 0.000 1.090 18 D HN 0.054 nan 8.370 nan 0.000 0.502 19 N N 2.990 121.875 118.700 0.307 0.000 2.816 19 N HA -0.283 4.457 4.740 0.000 0.000 0.247 19 N C -1.178 174.484 175.510 0.254 0.000 1.100 19 N CA 0.201 53.400 53.050 0.249 0.000 0.687 19 N CB -1.620 36.949 38.487 0.136 0.000 1.003 19 N HN 0.529 nan 8.380 nan 0.000 0.554 20 Y N 2.031 122.498 120.300 0.278 0.000 2.452 20 Y HA 0.218 4.768 4.550 0.000 0.000 0.348 20 Y C 0.975 177.090 175.900 0.359 0.000 0.985 20 Y CA -0.006 58.231 58.100 0.229 0.000 1.214 20 Y CB 0.441 38.965 38.460 0.106 0.000 1.136 20 Y HN 0.093 nan 8.280 nan 0.000 0.523 21 R N 4.126 124.468 120.500 -0.264 0.000 3.651 21 R HA -0.191 4.149 4.340 0.000 0.000 0.292 21 R C 0.964 177.138 176.300 -0.210 0.000 1.161 21 R CA 0.881 56.853 56.100 -0.213 0.000 0.787 21 R CB -2.295 27.908 30.300 -0.161 0.000 1.249 21 R HN 1.495 nan 8.270 nan 0.000 0.476 22 G N -1.720 106.992 108.800 -0.146 0.000 2.176 22 G HA2 -0.376 3.585 3.960 0.000 0.000 0.253 22 G HA3 -0.376 3.585 3.960 0.000 0.000 0.253 22 G C -0.274 174.467 174.900 -0.266 0.000 0.979 22 G CA 0.360 45.320 45.100 -0.234 0.000 0.641 22 G HN 0.336 nan 8.290 nan 0.000 0.530 23 Y N 1.970 122.367 120.300 0.162 0.000 2.518 23 Y HA 0.610 5.160 4.550 0.000 0.000 0.344 23 Y C 1.148 177.217 175.900 0.282 0.000 0.982 23 Y CA -0.280 57.913 58.100 0.154 0.000 1.234 23 Y CB 1.078 39.548 38.460 0.016 0.000 1.114 23 Y HN 0.237 nan 8.280 nan 0.000 0.515 24 S N 2.865 118.746 115.700 0.302 0.000 2.553 24 S HA -0.131 4.339 4.470 0.000 0.000 0.293 24 S C 1.441 176.270 174.600 0.382 0.000 1.296 24 S CA -0.509 57.858 58.200 0.279 0.000 1.046 24 S CB 0.386 63.712 63.200 0.210 0.000 0.810 24 S HN 0.777 nan 8.310 nan 0.000 0.505 25 L N 5.841 127.273 121.223 0.349 0.000 2.043 25 L HA 0.065 4.405 4.340 0.000 0.000 0.212 25 L C 2.428 179.520 176.870 0.370 0.000 1.075 25 L CA 2.711 57.787 54.840 0.395 0.000 0.752 25 L CB -1.502 40.694 42.059 0.228 0.000 0.891 25 L HN 0.952 nan 8.230 nan 0.000 0.432 26 G N -0.533 108.441 108.800 0.290 0.000 2.503 26 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 26 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 26 G C 1.486 176.533 174.900 0.243 0.000 1.131 26 G CA 1.038 46.319 45.100 0.302 0.000 0.756 26 G HN 0.530 nan 8.290 nan 0.000 0.572 27 N N 0.429 119.242 118.700 0.188 0.000 2.069 27 N HA -0.144 4.597 4.740 0.000 0.000 0.191 27 N C 1.990 177.399 175.510 -0.168 0.000 1.031 27 N CA 1.626 54.710 53.050 0.056 0.000 0.852 27 N CB -0.372 38.072 38.487 -0.072 0.000 1.018 27 N HN 0.630 nan 8.380 nan 0.000 0.423 28 W N 1.154 122.433 121.300 -0.035 0.000 2.388 28 W HA 0.017 4.678 4.660 0.001 0.000 0.294 28 W C 2.395 178.810 176.519 -0.173 0.000 1.212 28 W CA -0.059 57.174 57.345 -0.187 0.000 1.271 28 W CB -0.964 28.386 29.460 -0.184 0.000 1.126 28 W HN -0.199 nan 8.180 nan 0.000 0.535 29 V N 0.054 120.049 119.914 0.134 0.000 2.295 29 V HA -0.345 3.776 4.120 0.000 0.000 0.246 29 V C 2.288 178.288 176.094 -0.155 0.000 1.049 29 V CA 1.892 64.250 62.300 0.096 0.000 1.024 29 V CB -1.331 30.619 31.823 0.213 0.000 0.648 29 V HN 0.457 nan 8.190 nan 0.000 0.447 30 c N 0.491 118.848 118.600 -0.404 0.000 2.413 30 c HA -0.131 4.439 4.570 0.000 0.000 0.277 30 c C 3.066 176.917 174.090 -0.398 0.000 1.265 30 c CA 0.881 56.669 56.329 -0.901 0.000 1.752 30 c CB -1.278 40.889 42.510 -0.572 0.000 1.998 30 c HN 0.581 nan 8.230 nan 0.000 0.489 31 A N 0.657 123.348 122.820 -0.215 0.000 1.865 31 A HA 0.078 4.398 4.320 0.000 0.000 0.217 31 A C 2.555 179.960 177.584 -0.298 0.000 1.191 31 A CA 2.514 54.419 52.037 -0.221 0.000 0.623 31 A CB -1.369 17.351 19.000 -0.466 0.000 0.826 31 A HN 0.913 nan 8.150 nan 0.000 0.444 32 A N 0.324 122.970 122.820 -0.290 0.000 1.865 32 A HA -0.232 4.089 4.320 0.000 0.000 0.217 32 A C 2.070 179.369 177.584 -0.476 0.000 1.191 32 A CA 2.763 54.656 52.037 -0.241 0.000 0.623 32 A CB -0.565 18.436 19.000 0.002 0.000 0.826 32 A HN 0.550 nan 8.150 nan 0.000 0.444 33 K N -0.501 119.357 120.400 -0.902 0.000 2.089 33 K HA -0.173 4.148 4.320 0.000 0.000 0.210 33 K C 1.214 177.182 176.600 -1.053 0.000 1.048 33 K CA 2.168 57.550 56.287 -1.508 0.000 0.926 33 K CB -0.762 30.591 32.500 -1.911 0.000 0.714 33 K HN 0.401 nan 8.250 nan 0.000 0.448 34 F N 0.631 120.307 119.950 -0.456 0.000 2.743 34 F HA 0.166 4.693 4.527 0.000 0.000 0.297 34 F C 2.041 177.734 175.800 -0.178 0.000 1.131 34 F CA 0.369 58.209 58.000 -0.266 0.000 1.426 34 F CB 0.145 39.015 39.000 -0.216 0.000 1.116 34 F HN 0.054 nan 8.300 nan 0.000 0.583 35 E N -0.179 119.968 120.200 -0.087 0.000 2.052 35 E HA -0.011 4.339 4.350 0.000 0.000 0.192 35 E C 2.129 178.692 176.600 -0.062 0.000 0.958 35 E CA 1.517 57.897 56.400 -0.032 0.000 0.835 35 E CB -0.641 29.035 29.700 -0.040 0.000 0.811 35 E HN 0.267 nan 8.360 nan 0.000 0.462 36 S N 0.157 115.791 115.700 -0.110 0.000 2.539 36 S HA 0.061 4.531 4.470 0.000 0.000 0.221 36 S C 0.603 175.127 174.600 -0.126 0.000 0.987 36 S CA 0.441 58.598 58.200 -0.071 0.000 0.929 36 S CB -0.004 63.189 63.200 -0.011 0.000 0.832 36 S HN 0.221 nan 8.310 nan 0.000 0.492 37 N N 0.981 119.494 118.700 -0.313 0.000 2.708 37 N HA -0.255 4.485 4.740 0.000 0.000 0.249 37 N C -0.421 174.904 175.510 -0.308 0.000 1.097 37 N CA 0.931 53.697 53.050 -0.474 0.000 0.710 37 N CB -2.300 36.038 38.487 -0.249 0.000 1.032 37 N HN 0.509 nan 8.380 nan 0.000 0.551 38 F N -4.345 115.566 119.950 -0.065 0.000 2.840 38 F HA -0.267 4.260 4.527 0.001 0.000 0.310 38 F C 0.716 176.573 175.800 0.094 0.000 0.688 38 F CA 0.817 58.824 58.000 0.010 0.000 1.286 38 F CB -2.276 36.763 39.000 0.065 0.000 1.612 38 F HN 0.507 nan 8.300 nan 0.000 0.335 39 N N 1.026 119.841 118.700 0.192 0.000 2.500 39 N HA 0.310 5.051 4.740 0.000 0.000 0.236 39 N C 1.159 176.757 175.510 0.147 0.000 1.022 39 N CA 0.611 53.759 53.050 0.163 0.000 0.935 39 N CB 0.951 39.496 38.487 0.096 0.000 1.147 39 N HN 0.231 nan 8.380 nan 0.000 0.512 40 T N 0.959 115.631 114.554 0.197 0.000 2.822 40 T HA -0.249 4.101 4.350 0.000 0.000 0.270 40 T C 1.097 175.872 174.700 0.125 0.000 1.064 40 T CA 1.429 63.629 62.100 0.167 0.000 1.131 40 T CB -0.164 68.839 68.868 0.225 0.000 0.858 40 T HN 0.582 nan 8.240 nan 0.000 0.483 41 Q N 0.549 120.416 119.800 0.112 0.000 2.280 41 Q HA 0.563 4.903 4.340 0.000 0.000 0.201 41 Q C 0.741 176.796 176.000 0.092 0.000 0.890 41 Q CA -0.149 55.715 55.803 0.101 0.000 0.947 41 Q CB 0.257 29.045 28.738 0.083 0.000 1.081 41 Q HN 0.728 nan 8.270 nan 0.000 0.502 42 A N 1.267 124.135 122.820 0.080 0.000 2.546 42 A HA 0.278 4.598 4.320 0.000 0.000 0.243 42 A C 0.206 177.816 177.584 0.043 0.000 1.063 42 A CA 0.489 52.557 52.037 0.051 0.000 0.757 42 A CB -0.032 18.989 19.000 0.036 0.000 0.991 42 A HN 0.246 nan 8.150 nan 0.000 0.503 43 T N 0.210 114.767 114.554 0.006 0.000 3.032 43 T HA 0.590 4.940 4.350 0.000 0.000 0.312 43 T C -1.009 173.637 174.700 -0.090 0.000 1.078 43 T CA -0.843 61.212 62.100 -0.075 0.000 1.028 43 T CB 1.263 70.109 68.868 -0.038 0.000 1.091 43 T HN 0.520 nan 8.240 nan 0.000 0.457 44 N N 1.204 119.818 118.700 -0.144 0.000 2.399 44 N HA 0.398 5.139 4.740 0.000 0.000 0.284 44 N C -0.757 174.685 175.510 -0.113 0.000 1.025 44 N CA -0.722 52.274 53.050 -0.091 0.000 0.885 44 N CB 1.571 40.028 38.487 -0.049 0.000 1.339 44 N HN 0.466 nan 8.380 nan 0.000 0.487 45 R N 2.209 122.665 120.500 -0.073 0.000 2.298 45 R HA 0.314 4.654 4.340 0.000 0.000 0.310 45 R C -0.423 175.861 176.300 -0.026 0.000 1.068 45 R CA -0.424 55.643 56.100 -0.055 0.000 0.957 45 R CB 0.414 30.698 30.300 -0.026 0.000 1.003 45 R HN 0.543 nan 8.270 nan 0.000 0.454 46 N N 0.808 119.498 118.700 -0.016 0.000 2.489 46 N HA 0.055 4.796 4.740 0.000 0.000 0.284 46 N C 1.196 176.713 175.510 0.011 0.000 1.158 46 N CA -0.158 52.895 53.050 0.005 0.000 0.965 46 N CB 1.495 39.995 38.487 0.022 0.000 1.195 46 N HN 0.500 nan 8.380 nan 0.000 0.506 47 T N -2.366 112.196 114.554 0.014 0.000 2.833 47 T HA -0.198 4.152 4.350 0.000 0.000 0.269 47 T C 1.089 175.798 174.700 0.016 0.000 1.054 47 T CA 1.223 63.331 62.100 0.014 0.000 1.135 47 T CB -0.244 68.633 68.868 0.014 0.000 0.869 47 T HN 0.641 nan 8.240 nan 0.000 0.466 48 D N 1.689 122.103 120.400 0.023 0.000 2.350 48 D HA 0.062 4.703 4.640 0.000 0.000 0.216 48 D C 1.761 178.068 176.300 0.012 0.000 0.968 48 D CA 1.038 55.051 54.000 0.022 0.000 0.894 48 D CB -0.769 40.055 40.800 0.040 0.000 0.909 48 D HN 0.687 nan 8.370 nan 0.000 0.520 49 G N 0.078 108.886 108.800 0.014 0.000 2.201 49 G HA2 -0.258 3.702 3.960 0.000 0.000 0.212 49 G HA3 -0.258 3.702 3.960 0.000 0.000 0.212 49 G C 0.462 175.373 174.900 0.019 0.000 0.994 49 G CA 0.386 45.493 45.100 0.011 0.000 0.644 49 G HN 0.756 nan 8.290 nan 0.000 0.508 50 S N -0.412 115.304 115.700 0.026 0.000 2.652 50 S HA 0.802 5.272 4.470 0.000 0.000 0.267 50 S C -0.077 174.530 174.600 0.011 0.000 1.201 50 S CA 0.595 58.822 58.200 0.044 0.000 0.996 50 S CB 1.958 65.204 63.200 0.075 0.000 1.054 50 S HN 0.844 nan 8.310 nan 0.000 0.561 51 T N 1.078 115.622 114.554 -0.018 0.000 3.105 51 T HA 0.375 4.726 4.350 0.000 0.000 0.321 51 T C -1.869 172.582 174.700 -0.415 0.000 1.135 51 T CA -0.746 61.208 62.100 -0.244 0.000 1.053 51 T CB 1.358 70.005 68.868 -0.369 0.000 1.133 51 T HN 0.597 nan 8.240 nan 0.000 0.463 52 D N 2.024 122.222 120.400 -0.335 0.000 2.264 52 D HA 0.319 4.960 4.640 0.000 0.000 0.250 52 D C -0.756 175.316 176.300 -0.380 0.000 1.113 52 D CA 0.131 54.013 54.000 -0.196 0.000 0.871 52 D CB 1.008 41.785 40.800 -0.039 0.000 1.167 52 D HN 0.417 nan 8.370 nan 0.000 0.447 53 Y N 0.364 120.724 120.300 0.100 0.000 2.364 53 Y HA 0.462 5.012 4.550 0.001 0.000 0.340 53 Y C 1.237 177.179 175.900 0.070 0.000 0.975 53 Y CA -0.321 57.827 58.100 0.079 0.000 1.089 53 Y CB 1.908 40.415 38.460 0.078 0.000 1.192 53 Y HN 0.660 nan 8.280 nan 0.000 0.454 54 G N 2.021 110.944 108.800 0.205 0.000 2.645 54 G HA2 -0.341 3.619 3.960 0.000 0.000 0.239 54 G HA3 -0.341 3.619 3.960 0.000 0.000 0.239 54 G C 0.673 175.621 174.900 0.080 0.000 1.331 54 G CA 0.126 45.306 45.100 0.133 0.000 0.890 54 G HN 0.722 nan 8.290 nan 0.000 0.572 55 I N -0.000 120.600 120.570 0.050 0.000 2.194 55 I HA -0.076 4.094 4.170 0.000 0.000 0.246 55 I C 2.304 178.401 176.117 -0.034 0.000 1.093 55 I CA 2.124 63.426 61.300 0.003 0.000 1.355 55 I CB -0.192 37.770 38.000 -0.064 0.000 1.046 55 I HN 0.415 nan 8.210 nan 0.000 0.413 56 L N 0.152 121.367 121.223 -0.013 0.000 2.728 56 L HA 0.179 4.520 4.340 0.000 0.000 0.238 56 L C 0.227 177.197 176.870 0.168 0.000 1.143 56 L CA -0.088 54.738 54.840 -0.023 0.000 0.937 56 L CB -0.063 41.966 42.059 -0.051 0.000 1.225 56 L HN 0.197 nan 8.230 nan 0.000 0.507 57 Q N 0.736 120.616 119.800 0.134 0.000 2.439 57 Q HA -0.210 4.130 4.340 0.000 0.000 0.325 57 Q C -0.240 175.881 176.000 0.202 0.000 1.372 57 Q CA 0.735 56.626 55.803 0.148 0.000 0.909 57 Q CB -1.720 27.087 28.738 0.116 0.000 1.167 57 Q HN 0.307 nan 8.270 nan 0.000 0.418 58 I N 1.153 121.859 120.570 0.226 0.000 2.648 58 I HA -0.011 4.159 4.170 0.000 0.000 0.284 58 I C 1.281 177.574 176.117 0.293 0.000 1.153 58 I CA 0.189 61.617 61.300 0.214 0.000 1.426 58 I CB 0.286 38.400 38.000 0.190 0.000 1.381 58 I HN 0.136 nan 8.210 nan 0.000 0.571 59 N N 3.287 122.199 118.700 0.352 0.000 2.514 59 N HA 0.029 4.769 4.740 0.000 0.000 0.277 59 N C 1.019 176.803 175.510 0.456 0.000 1.126 59 N CA 0.233 53.509 53.050 0.376 0.000 0.978 59 N CB 1.203 39.919 38.487 0.382 0.000 1.106 59 N HN 0.708 nan 8.380 nan 0.000 0.461 60 S N 3.586 119.504 115.700 0.364 0.000 2.423 60 S HA -0.129 4.341 4.470 0.000 0.000 0.231 60 S C 1.656 176.343 174.600 0.145 0.000 1.014 60 S CA 0.600 58.996 58.200 0.325 0.000 0.965 60 S CB -0.092 63.343 63.200 0.391 0.000 0.785 60 S HN 0.740 nan 8.310 nan 0.000 0.495 61 R N -0.883 119.669 120.500 0.087 0.000 2.316 61 R HA 0.042 4.382 4.340 0.000 0.000 0.202 61 R C 0.702 176.694 176.300 -0.513 0.000 1.029 61 R CA 0.922 56.898 56.100 -0.207 0.000 1.018 61 R CB -0.016 30.134 30.300 -0.250 0.000 0.888 61 R HN 0.614 nan 8.270 nan 0.000 0.471 62 W N -2.476 118.753 121.300 -0.118 0.000 4.359 62 W HA 0.228 4.888 4.660 0.000 0.000 0.200 62 W C 0.907 177.070 176.519 -0.593 0.000 1.068 62 W CA -0.556 56.516 57.345 -0.455 0.000 1.787 62 W CB -0.303 28.711 29.460 -0.742 0.000 0.717 62 W HN -0.013 nan 8.180 nan 0.000 0.930 63 W N 0.562 122.009 121.300 0.246 0.000 3.013 63 W HA 0.331 4.991 4.660 0.000 0.000 0.280 63 W C 0.771 177.347 176.519 0.094 0.000 1.249 63 W CA -0.132 57.302 57.345 0.148 0.000 1.577 63 W CB -0.450 29.085 29.460 0.126 0.000 1.057 63 W HN -0.254 nan 8.180 nan 0.000 0.613 64 c N -0.525 118.230 118.600 0.258 0.000 3.080 64 c HA 0.719 5.290 4.570 0.000 0.000 0.307 64 c C -0.564 173.564 174.090 0.064 0.000 1.311 64 c CA -1.375 55.036 56.329 0.137 0.000 1.533 64 c CB 1.109 43.689 42.510 0.117 0.000 1.970 64 c HN 0.169 nan 8.230 nan 0.000 0.467 65 N N 0.784 119.486 118.700 0.003 0.000 2.408 65 N HA 0.496 5.236 4.740 0.000 0.000 0.280 65 N C 0.203 175.682 175.510 -0.053 0.000 1.002 65 N CA -0.092 52.948 53.050 -0.017 0.000 0.907 65 N CB 1.105 39.577 38.487 -0.024 0.000 1.161 65 N HN 0.847 nan 8.380 nan 0.000 0.488 66 D N 2.173 122.562 120.400 -0.018 0.000 2.500 66 D HA 0.155 4.795 4.640 0.000 0.000 0.218 66 D C 0.938 177.243 176.300 0.009 0.000 1.140 66 D CA 0.365 54.351 54.000 -0.024 0.000 0.830 66 D CB -0.293 40.558 40.800 0.085 0.000 1.055 66 D HN 0.739 nan 8.370 nan 0.000 0.512 67 G N 1.615 110.418 108.800 0.005 0.000 2.153 67 G HA2 -0.354 3.606 3.960 0.000 0.000 0.252 67 G HA3 -0.354 3.606 3.960 0.000 0.000 0.252 67 G C 0.957 175.866 174.900 0.014 0.000 0.994 67 G CA 0.445 45.547 45.100 0.002 0.000 0.698 67 G HN 0.451 nan 8.290 nan 0.000 0.521 68 R N -0.887 119.632 120.500 0.031 0.000 2.509 68 R HA 0.172 4.512 4.340 0.000 0.000 0.297 68 R C -0.097 176.215 176.300 0.021 0.000 0.951 68 R CA 0.424 56.544 56.100 0.034 0.000 1.103 68 R CB 0.829 31.165 30.300 0.061 0.000 1.283 68 R HN 0.262 nan 8.270 nan 0.000 0.534 69 T N 3.201 117.762 114.554 0.011 0.000 2.893 69 T HA 0.166 4.516 4.350 0.000 0.000 0.324 69 T C -1.743 172.929 174.700 -0.046 0.000 1.082 69 T CA -1.420 60.670 62.100 -0.016 0.000 0.983 69 T CB 1.956 70.816 68.868 -0.014 0.000 1.005 69 T HN -0.034 nan 8.240 nan 0.000 0.475 70 P HA -0.147 nan 4.420 nan 0.000 0.215 70 P C 1.614 178.864 177.300 -0.084 0.000 1.163 70 P CA 1.392 64.459 63.100 -0.056 0.000 0.894 70 P CB 0.024 31.696 31.700 -0.046 0.000 0.791 71 G N -0.686 108.046 108.800 -0.113 0.000 2.712 71 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 71 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 71 G C 0.739 175.509 174.900 -0.217 0.000 1.142 71 G CA 0.175 45.182 45.100 -0.156 0.000 0.789 71 G HN 0.473 nan 8.290 nan 0.000 0.535 72 S N 0.068 115.643 115.700 -0.208 0.000 2.657 72 S HA -0.038 4.432 4.470 0.000 0.000 0.318 72 S C 0.738 175.189 174.600 -0.249 0.000 1.244 72 S CA 0.402 58.459 58.200 -0.240 0.000 1.024 72 S CB 0.301 63.426 63.200 -0.125 0.000 0.714 72 S HN 0.491 nan 8.310 nan 0.000 0.478 73 R N 1.898 122.218 120.500 -0.299 0.000 2.902 73 R HA 0.446 4.786 4.340 0.000 0.000 0.258 73 R C -0.669 175.548 176.300 -0.139 0.000 1.071 73 R CA -0.832 55.127 56.100 -0.234 0.000 1.024 73 R CB 0.852 30.967 30.300 -0.308 0.000 1.184 73 R HN 0.698 nan 8.270 nan 0.000 0.492 74 N N 0.761 119.408 118.700 -0.088 0.000 2.672 74 N HA 0.165 4.905 4.740 0.000 0.000 0.295 74 N C 0.468 175.983 175.510 0.008 0.000 1.924 74 N CA 0.006 53.046 53.050 -0.016 0.000 0.851 74 N CB 0.303 38.785 38.487 -0.008 0.000 1.281 74 N HN 0.574 nan 8.380 nan 0.000 0.494 75 L N -0.762 120.439 121.223 -0.037 0.000 2.021 75 L HA -0.290 4.051 4.340 0.000 0.000 0.215 75 L C 1.634 178.600 176.870 0.160 0.000 1.074 75 L CA 1.326 56.165 54.840 -0.001 0.000 0.760 75 L CB -0.538 41.377 42.059 -0.239 0.000 0.889 75 L HN 0.484 nan 8.230 nan 0.000 0.433 76 c N -0.642 118.121 118.600 0.271 0.000 2.522 76 c HA 0.031 4.601 4.570 0.000 0.000 0.271 76 c C 1.314 175.479 174.090 0.125 0.000 1.425 76 c CA -0.025 56.444 56.329 0.233 0.000 1.751 76 c CB -1.857 40.811 42.510 0.263 0.000 1.775 76 c HN 0.739 nan 8.230 nan 0.000 0.557 77 N N 0.575 119.331 118.700 0.094 0.000 2.708 77 N HA -0.187 4.553 4.740 0.000 0.000 0.255 77 N C -0.632 174.902 175.510 0.040 0.000 1.046 77 N CA 1.098 54.179 53.050 0.051 0.000 0.715 77 N CB -1.174 37.339 38.487 0.043 0.000 0.895 77 N HN 0.772 nan 8.380 nan 0.000 0.545 78 I N -3.985 116.609 120.570 0.040 0.000 2.984 78 I HA 0.693 4.863 4.170 0.000 0.000 0.303 78 I C -2.796 173.319 176.117 -0.003 0.000 1.381 78 I CA -2.150 59.161 61.300 0.019 0.000 0.988 78 I CB 2.666 40.681 38.000 0.024 0.000 1.307 78 I HN -0.190 nan 8.210 nan 0.000 0.460 79 P HA 0.155 nan 4.420 nan 0.000 0.276 79 P C 0.541 177.766 177.300 -0.126 0.000 1.230 79 P CA -0.070 62.989 63.100 -0.069 0.000 0.776 79 P CB 1.550 33.213 31.700 -0.062 0.000 0.888 80 c N 2.201 120.662 118.600 -0.231 0.000 2.403 80 c HA -0.159 4.411 4.570 0.000 0.000 0.277 80 c C 3.065 176.863 174.090 -0.486 0.000 1.248 80 c CA 2.023 58.061 56.329 -0.485 0.000 1.762 80 c CB -1.876 39.991 42.510 -1.073 0.000 2.014 80 c HN 0.737 nan 8.230 nan 0.000 0.486 81 S N 2.062 117.553 115.700 -0.350 0.000 2.407 81 S HA -0.225 4.245 4.470 0.000 0.000 0.235 81 S C 1.947 176.489 174.600 -0.098 0.000 1.036 81 S CA 1.594 59.680 58.200 -0.190 0.000 1.013 81 S CB -0.650 62.484 63.200 -0.110 0.000 0.820 81 S HN 0.691 nan 8.310 nan 0.000 0.476 82 A N 2.272 125.041 122.820 -0.086 0.000 1.948 82 A HA 0.041 4.361 4.320 0.000 0.000 0.220 82 A C 2.159 179.732 177.584 -0.018 0.000 1.177 82 A CA 1.605 53.619 52.037 -0.039 0.000 0.636 82 A CB -0.934 18.047 19.000 -0.031 0.000 0.815 82 A HN 0.625 nan 8.150 nan 0.000 0.449 83 L N -0.790 120.425 121.223 -0.013 0.000 2.675 83 L HA 0.088 4.428 4.340 0.000 0.000 0.239 83 L C 1.201 178.116 176.870 0.075 0.000 1.151 83 L CA 0.058 54.922 54.840 0.041 0.000 0.905 83 L CB -0.294 41.826 42.059 0.102 0.000 1.057 83 L HN 0.333 nan 8.230 nan 0.000 0.435 84 L N -1.869 119.387 121.223 0.055 0.000 2.766 84 L HA 0.165 4.505 4.340 0.000 0.000 0.242 84 L C 1.467 178.378 176.870 0.067 0.000 1.136 84 L CA -0.161 54.728 54.840 0.082 0.000 0.933 84 L CB 0.476 42.586 42.059 0.085 0.000 1.241 84 L HN 0.130 nan 8.230 nan 0.000 0.522 85 S N -0.467 115.262 115.700 0.048 0.000 2.589 85 S HA -0.049 4.421 4.470 0.000 0.000 0.256 85 S C 1.358 176.009 174.600 0.085 0.000 1.383 85 S CA 0.242 58.472 58.200 0.050 0.000 0.983 85 S CB 0.847 64.067 63.200 0.033 0.000 0.908 85 S HN 0.243 nan 8.310 nan 0.000 0.572 86 S N 0.475 116.226 115.700 0.086 0.000 2.524 86 S HA 0.153 4.623 4.470 0.000 0.000 0.215 86 S C 0.138 174.845 174.600 0.180 0.000 0.986 86 S CA -0.344 57.926 58.200 0.116 0.000 0.911 86 S CB -0.048 63.179 63.200 0.046 0.000 0.805 86 S HN 0.778 nan 8.310 nan 0.000 0.501 87 D N 1.608 122.089 120.400 0.135 0.000 2.163 87 D HA 0.207 4.847 4.640 0.000 0.000 0.248 87 D C 0.878 177.223 176.300 0.075 0.000 1.035 87 D CA -0.511 53.573 54.000 0.140 0.000 0.872 87 D CB 1.242 42.094 40.800 0.087 0.000 1.183 87 D HN 0.257 nan 8.370 nan 0.000 0.445 88 I N 0.310 120.886 120.570 0.010 0.000 3.793 88 I HA 0.029 4.199 4.170 0.000 0.000 0.315 88 I C 1.344 177.240 176.117 -0.367 0.000 1.275 88 I CA -0.280 60.912 61.300 -0.180 0.000 1.214 88 I CB -0.080 37.747 38.000 -0.287 0.000 1.018 88 I HN 0.141 nan 8.210 nan 0.000 0.439 89 T N 2.097 116.386 114.554 -0.442 0.000 2.680 89 T HA -0.278 4.073 4.350 0.000 0.000 0.268 89 T C 2.149 176.693 174.700 -0.260 0.000 1.033 89 T CA 2.167 63.978 62.100 -0.482 0.000 1.152 89 T CB -0.358 68.410 68.868 -0.167 0.000 0.859 89 T HN 0.650 nan 8.240 nan 0.000 0.452 90 A N 1.547 124.277 122.820 -0.149 0.000 1.837 90 A HA -0.178 4.143 4.320 0.000 0.000 0.216 90 A C 2.646 180.172 177.584 -0.096 0.000 1.210 90 A CA 2.422 54.407 52.037 -0.087 0.000 0.632 90 A CB -1.325 17.649 19.000 -0.044 0.000 0.843 90 A HN 0.454 nan 8.150 nan 0.000 0.448 91 S N -0.615 115.030 115.700 -0.093 0.000 2.365 91 S HA -0.177 4.293 4.470 0.000 0.000 0.225 91 S C 1.905 176.420 174.600 -0.142 0.000 1.039 91 S CA 1.587 59.740 58.200 -0.078 0.000 1.033 91 S CB -0.716 62.444 63.200 -0.067 0.000 0.887 91 S HN 0.362 nan 8.310 nan 0.000 0.447 92 V N 2.957 122.720 119.914 -0.251 0.000 2.380 92 V HA -0.224 3.896 4.120 0.000 0.000 0.251 92 V C 2.152 178.060 176.094 -0.310 0.000 1.063 92 V CA 1.689 63.784 62.300 -0.341 0.000 1.055 92 V CB -0.751 30.785 31.823 -0.479 0.000 0.657 92 V HN 0.471 nan 8.190 nan 0.000 0.455 93 N N -0.594 117.970 118.700 -0.227 0.000 2.148 93 N HA -0.145 4.596 4.740 0.000 0.000 0.186 93 N C 1.962 177.407 175.510 -0.108 0.000 1.031 93 N CA 1.690 54.640 53.050 -0.167 0.000 0.848 93 N CB -0.751 37.676 38.487 -0.100 0.000 1.005 93 N HN 0.542 nan 8.380 nan 0.000 0.427 94 c N 1.761 120.324 118.600 -0.062 0.000 2.398 94 c HA -0.093 4.477 4.570 0.000 0.000 0.276 94 c C 2.905 176.958 174.090 -0.063 0.000 1.222 94 c CA 1.377 57.699 56.329 -0.011 0.000 1.746 94 c CB -1.236 41.290 42.510 0.027 0.000 2.039 94 c HN 0.476 nan 8.230 nan 0.000 0.470 95 A N 0.367 123.155 122.820 -0.052 0.000 1.892 95 A HA -0.243 4.077 4.320 0.000 0.000 0.218 95 A C 2.209 179.820 177.584 0.045 0.000 1.188 95 A CA 2.172 54.254 52.037 0.075 0.000 0.631 95 A CB -0.705 18.339 19.000 0.074 0.000 0.822 95 A HN 0.789 nan 8.150 nan 0.000 0.447 96 K N -0.230 120.072 120.400 -0.162 0.000 2.103 96 K HA -0.180 4.140 4.320 0.000 0.000 0.207 96 K C 2.095 178.757 176.600 0.103 0.000 1.048 96 K CA 1.741 57.897 56.287 -0.219 0.000 0.930 96 K CB -0.192 31.977 32.500 -0.553 0.000 0.716 96 K HN 0.506 nan 8.250 nan 0.000 0.444 97 K N 0.871 121.302 120.400 0.051 0.000 1.984 97 K HA -0.078 4.242 4.320 0.000 0.000 0.209 97 K C 2.171 178.822 176.600 0.084 0.000 1.046 97 K CA 1.360 57.718 56.287 0.118 0.000 0.934 97 K CB -0.290 32.299 32.500 0.148 0.000 0.717 97 K HN 0.049 nan 8.250 nan 0.000 0.438 98 I N 1.145 121.622 120.570 -0.156 0.000 2.113 98 I HA -0.360 3.811 4.170 0.000 0.000 0.242 98 I C 2.337 178.341 176.117 -0.188 0.000 1.057 98 I CA 1.466 62.454 61.300 -0.520 0.000 1.314 98 I CB -0.547 36.783 38.000 -1.116 0.000 1.022 98 I HN -0.014 nan 8.210 nan 0.000 0.408 99 V N 0.673 120.582 119.914 -0.008 0.000 2.323 99 V HA -0.205 3.915 4.120 0.000 0.000 0.244 99 V C 2.430 178.629 176.094 0.175 0.000 1.041 99 V CA 2.158 64.521 62.300 0.106 0.000 1.025 99 V CB -0.596 31.434 31.823 0.345 0.000 0.656 99 V HN 0.604 nan 8.190 nan 0.000 0.451 100 S N -0.931 114.928 115.700 0.266 0.000 2.562 100 S HA -0.080 4.391 4.470 0.000 0.000 0.221 100 S C 1.331 176.013 174.600 0.138 0.000 0.975 100 S CA 0.733 59.053 58.200 0.200 0.000 0.918 100 S CB -0.313 63.042 63.200 0.259 0.000 0.772 100 S HN 0.506 nan 8.310 nan 0.000 0.531 101 D N 1.510 121.994 120.400 0.140 0.000 2.352 101 D HA 0.235 4.875 4.640 0.000 0.000 0.232 101 D C 1.466 177.826 176.300 0.100 0.000 1.055 101 D CA 0.822 54.907 54.000 0.142 0.000 0.891 101 D CB -0.374 40.564 40.800 0.229 0.000 0.897 101 D HN 0.602 nan 8.370 nan 0.000 0.529 102 G N 0.185 109.032 108.800 0.077 0.000 2.194 102 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 102 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 102 G C 1.160 176.077 174.900 0.029 0.000 0.987 102 G CA 0.275 45.405 45.100 0.050 0.000 0.635 102 G HN 0.447 nan 8.290 nan 0.000 0.520 103 N N 0.801 119.510 118.700 0.016 0.000 2.333 103 N HA 0.354 5.095 4.740 0.000 0.000 0.178 103 N C 1.447 176.910 175.510 -0.078 0.000 1.018 103 N CA 0.676 53.701 53.050 -0.042 0.000 0.882 103 N CB 0.137 38.576 38.487 -0.079 0.000 0.984 103 N HN 1.372 nan 8.380 nan 0.000 0.434 104 G N 1.201 109.963 108.800 -0.062 0.000 2.782 104 G HA2 -0.294 3.666 3.960 0.000 0.000 0.228 104 G HA3 -0.294 3.666 3.960 0.000 0.000 0.228 104 G C 0.328 175.026 174.900 -0.336 0.000 1.372 104 G CA -0.293 44.746 45.100 -0.102 0.000 0.862 104 G HN 0.064 nan 8.290 nan 0.000 0.547 105 M N 0.770 119.943 119.600 -0.712 0.000 2.618 105 M HA 0.033 4.514 4.480 0.000 0.000 0.240 105 M C 2.020 178.087 176.300 -0.388 0.000 1.123 105 M CA 0.393 55.193 55.300 -0.835 0.000 1.060 105 M CB -0.325 31.037 32.600 -2.063 0.000 1.535 105 M HN 0.544 nan 8.290 nan 0.000 0.507 106 N N 1.181 119.759 118.700 -0.203 0.000 2.519 106 N HA -0.077 4.663 4.740 0.000 0.000 0.186 106 N C 1.687 177.177 175.510 -0.032 0.000 1.062 106 N CA 0.938 54.050 53.050 0.103 0.000 0.910 106 N CB 0.046 38.589 38.487 0.094 0.000 0.958 106 N HN 0.358 nan 8.380 nan 0.000 0.445 107 A N 1.060 123.732 122.820 -0.247 0.000 1.917 107 A HA -0.145 4.175 4.320 0.000 0.000 0.219 107 A C 0.777 178.057 177.584 -0.506 0.000 1.182 107 A CA 0.861 52.592 52.037 -0.511 0.000 0.633 107 A CB -0.332 18.075 19.000 -0.990 0.000 0.819 107 A HN 0.326 nan 8.150 nan 0.000 0.448 108 W N 0.334 121.580 121.300 -0.090 0.000 2.342 108 W HA 0.405 5.065 4.660 0.000 0.000 0.310 108 W C 0.683 177.232 176.519 0.050 0.000 1.128 108 W CA -0.725 56.604 57.345 -0.026 0.000 1.322 108 W CB 0.905 30.347 29.460 -0.030 0.000 1.251 108 W HN 0.062 nan 8.180 nan 0.000 0.439 109 V N 3.391 123.402 119.914 0.161 0.000 2.490 109 V HA -0.312 3.808 4.120 0.000 0.000 0.250 109 V C 2.312 178.461 176.094 0.092 0.000 1.061 109 V CA 2.269 64.631 62.300 0.104 0.000 1.064 109 V CB -1.189 30.657 31.823 0.040 0.000 0.670 109 V HN 0.687 nan 8.190 nan 0.000 0.461 110 A N -0.185 122.710 122.820 0.125 0.000 1.883 110 A HA -0.300 4.020 4.320 0.000 0.000 0.217 110 A C 1.946 179.516 177.584 -0.024 0.000 1.186 110 A CA 2.113 54.169 52.037 0.032 0.000 0.624 110 A CB -0.993 18.073 19.000 0.110 0.000 0.822 110 A HN 0.739 nan 8.150 nan 0.000 0.444 111 W N 0.783 122.065 121.300 -0.030 0.000 2.335 111 W HA -0.244 4.416 4.660 0.001 0.000 0.311 111 W C 2.454 178.915 176.519 -0.097 0.000 1.213 111 W CA 2.377 59.667 57.345 -0.091 0.000 1.274 111 W CB -0.270 29.151 29.460 -0.065 0.000 1.148 111 W HN 0.356 nan 8.180 nan 0.000 0.498 112 R N 0.381 120.879 120.500 -0.005 0.000 2.070 112 R HA -0.210 4.130 4.340 0.000 0.000 0.233 112 R C 2.080 178.187 176.300 -0.322 0.000 1.137 112 R CA 2.106 58.081 56.100 -0.208 0.000 0.945 112 R CB -0.871 29.453 30.300 0.041 0.000 0.845 112 R HN 0.187 nan 8.270 nan 0.000 0.430 113 N N 0.120 118.684 118.700 -0.227 0.000 2.058 113 N HA -0.127 4.614 4.740 0.000 0.000 0.191 113 N C 1.699 176.990 175.510 -0.366 0.000 1.037 113 N CA 1.254 54.155 53.050 -0.249 0.000 0.848 113 N CB -0.163 38.209 38.487 -0.192 0.000 1.021 113 N HN 0.217 nan 8.380 nan 0.000 0.422 114 R N -0.298 119.891 120.500 -0.518 0.000 2.237 114 R HA 0.241 4.582 4.340 0.000 0.000 0.195 114 R C 1.790 177.753 176.300 -0.562 0.000 0.956 114 R CA 0.167 55.824 56.100 -0.739 0.000 1.029 114 R CB -0.483 28.804 30.300 -1.688 0.000 0.972 114 R HN 0.325 nan 8.270 nan 0.000 0.493 115 c N 0.163 118.414 118.600 -0.582 0.000 2.378 115 c HA 0.243 4.813 4.570 0.000 0.000 0.389 115 c C 1.240 174.905 174.090 -0.708 0.000 1.394 115 c CA -0.681 55.332 56.329 -0.527 0.000 2.275 115 c CB 0.128 42.336 42.510 -0.504 0.000 2.567 115 c HN 0.284 nan 8.230 nan 0.000 0.556 116 K N 1.466 121.108 120.400 -1.264 0.000 2.550 116 K HA 0.224 4.544 4.320 0.000 0.000 0.280 116 K C 0.980 177.307 176.600 -0.454 0.000 0.987 116 K CA 1.316 56.959 56.287 -1.074 0.000 1.048 116 K CB -0.142 31.706 32.500 -1.087 0.000 0.879 116 K HN 0.675 nan 8.250 nan 0.000 0.491 117 G N 2.707 111.359 108.800 -0.247 0.000 2.305 117 G HA2 -0.264 3.697 3.960 0.000 0.000 0.287 117 G HA3 -0.264 3.697 3.960 0.000 0.000 0.287 117 G C -0.132 174.711 174.900 -0.096 0.000 1.036 117 G CA 0.840 45.865 45.100 -0.125 0.000 0.887 117 G HN 0.904 nan 8.290 nan 0.000 0.505 118 T N -4.037 110.473 114.554 -0.073 0.000 2.971 118 T HA 0.640 4.991 4.350 0.000 0.000 0.304 118 T C -0.258 174.466 174.700 0.040 0.000 1.038 118 T CA 0.593 62.681 62.100 -0.019 0.000 1.007 118 T CB 1.796 70.654 68.868 -0.017 0.000 1.055 118 T HN 1.323 nan 8.240 nan 0.000 0.451 119 D N 2.274 122.700 120.400 0.044 0.000 2.419 119 D HA 0.308 4.948 4.640 0.000 0.000 0.281 119 D C 1.625 177.995 176.300 0.116 0.000 1.398 119 D CA 0.260 54.298 54.000 0.063 0.000 1.047 119 D CB -0.206 40.615 40.800 0.036 0.000 1.115 119 D HN 1.107 nan 8.370 nan 0.000 0.540 120 V N -0.541 119.474 119.914 0.169 0.000 3.406 120 V HA -0.061 4.060 4.120 0.000 0.000 0.263 120 V C 2.218 178.485 176.094 0.287 0.000 1.172 120 V CA 1.292 63.775 62.300 0.304 0.000 1.140 120 V CB -0.200 31.800 31.823 0.295 0.000 0.784 120 V HN 0.687 nan 8.190 nan 0.000 0.467 121 Q N 1.014 120.920 119.800 0.178 0.000 2.376 121 Q HA -0.179 4.162 4.340 0.000 0.000 0.211 121 Q C 2.101 178.168 176.000 0.113 0.000 0.986 121 Q CA 1.666 57.556 55.803 0.144 0.000 0.886 121 Q CB -0.258 28.537 28.738 0.095 0.000 0.927 121 Q HN 0.792 nan 8.270 nan 0.000 0.457 122 A N -0.595 122.267 122.820 0.070 0.000 2.067 122 A HA -0.147 4.173 4.320 0.000 0.000 0.219 122 A C 1.020 178.501 177.584 -0.173 0.000 1.158 122 A CA 0.650 52.641 52.037 -0.077 0.000 0.661 122 A CB -0.739 18.162 19.000 -0.165 0.000 0.801 122 A HN 0.610 nan 8.150 nan 0.000 0.452 123 W N -0.132 121.223 121.300 0.093 0.000 3.180 123 W HA 0.217 4.877 4.660 0.000 0.000 0.254 123 W C 1.347 177.916 176.519 0.082 0.000 1.318 123 W CA 0.653 58.062 57.345 0.107 0.000 1.608 123 W CB -0.030 29.519 29.460 0.147 0.000 1.124 123 W HN 0.497 nan 8.180 nan 0.000 0.694 124 I N -2.485 118.196 120.570 0.185 0.000 4.310 124 I HA 0.360 4.531 4.170 0.000 0.000 0.328 124 I C 0.762 176.918 176.117 0.065 0.000 1.406 124 I CA -0.664 60.714 61.300 0.130 0.000 1.174 124 I CB -0.245 37.839 38.000 0.140 0.000 1.279 124 I HN -0.332 nan 8.210 nan 0.000 0.471 125 R N 2.507 123.025 120.500 0.031 0.000 2.370 125 R HA 0.420 4.760 4.340 0.000 0.000 0.309 125 R C 0.919 177.216 176.300 -0.006 0.000 1.059 125 R CA 1.247 57.350 56.100 0.005 0.000 0.981 125 R CB 0.259 30.546 30.300 -0.022 0.000 0.972 125 R HN 0.571 nan 8.270 nan 0.000 0.437 126 G N 3.119 111.921 108.800 0.003 0.000 2.140 126 G HA2 -0.223 3.737 3.960 0.000 0.000 0.211 126 G HA3 -0.223 3.737 3.960 0.000 0.000 0.211 126 G C -0.462 174.441 174.900 0.006 0.000 1.013 126 G CA -0.192 44.908 45.100 -0.001 0.000 0.705 126 G HN 0.649 nan 8.290 nan 0.000 0.508 127 c N -0.190 118.419 118.600 0.016 0.000 2.408 127 c HA 0.894 5.464 4.570 0.000 0.000 0.321 127 c C 0.838 174.938 174.090 0.017 0.000 1.245 127 c CA -0.116 56.224 56.329 0.018 0.000 1.523 127 c CB 0.819 43.347 42.510 0.030 0.000 2.178 127 c HN 1.038 nan 8.230 nan 0.000 0.488 128 R N 3.198 123.705 120.500 0.012 0.000 2.429 128 R HA 0.599 4.940 4.340 0.000 0.000 0.302 128 R C -0.575 175.731 176.300 0.011 0.000 1.268 128 R CA 0.253 56.358 56.100 0.010 0.000 1.090 128 R CB -0.601 29.702 30.300 0.005 0.000 1.102 128 R HN 0.814 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502