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 1ic7_1_Y 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 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 2 V N 3.529 123.421 119.914 -0.038 0.000 2.328 2 V HA 0.504 4.624 4.120 0.000 0.000 0.278 2 V C -0.614 175.493 176.094 0.023 0.000 1.021 2 V CA -0.476 61.865 62.300 0.067 0.000 0.838 2 V CB 0.174 32.050 31.823 0.088 0.000 0.999 2 V HN 0.635 nan 8.190 nan 0.000 0.447 3 F N 2.471 122.428 119.950 0.012 0.000 2.382 3 F HA 0.601 5.128 4.527 0.000 0.000 0.331 3 F C 1.315 177.002 175.800 -0.188 0.000 1.121 3 F CA 0.353 58.290 58.000 -0.105 0.000 1.183 3 F CB 0.904 39.782 39.000 -0.203 0.000 1.207 3 F HN 0.564 nan 8.300 nan 0.000 0.555 4 G N 1.602 110.402 108.800 0.000 0.000 2.539 4 G HA2 0.192 4.152 3.960 0.000 0.000 0.258 4 G HA3 0.192 4.152 3.960 0.000 0.000 0.258 4 G C 0.797 175.504 174.900 -0.322 0.000 1.202 4 G CA -0.543 44.508 45.100 -0.082 0.000 0.851 4 G HN 0.788 nan 8.290 nan 0.000 0.556 5 R N -0.071 120.225 120.500 -0.340 0.000 2.082 5 R HA -0.129 4.211 4.340 0.000 0.000 0.234 5 R C 2.403 178.607 176.300 -0.161 0.000 1.136 5 R CA 2.210 58.095 56.100 -0.359 0.000 0.935 5 R CB -0.729 29.615 30.300 0.073 0.000 0.842 5 R HN 0.538 nan 8.270 nan 0.000 0.430 6 c N 0.717 119.287 118.600 -0.051 0.000 2.440 6 c HA -0.031 4.539 4.570 0.000 0.000 0.278 6 c C 2.550 176.631 174.090 -0.014 0.000 1.295 6 c CA 0.773 57.094 56.329 -0.013 0.000 1.738 6 c CB -0.830 41.684 42.510 0.006 0.000 1.987 6 c HN 0.664 nan 8.230 nan 0.000 0.492 7 E N 0.651 120.847 120.200 -0.007 0.000 2.038 7 E HA -0.253 4.097 4.350 0.000 0.000 0.195 7 E C 2.052 178.699 176.600 0.079 0.000 1.000 7 E CA 1.222 57.664 56.400 0.069 0.000 0.803 7 E CB -0.214 29.560 29.700 0.123 0.000 0.750 7 E HN 0.487 nan 8.360 nan 0.000 0.448 8 L N 0.856 122.049 121.223 -0.051 0.000 2.046 8 L HA -0.107 4.233 4.340 0.000 0.000 0.208 8 L C 2.271 179.014 176.870 -0.212 0.000 1.077 8 L CA 2.136 56.769 54.840 -0.344 0.000 0.747 8 L CB -0.708 40.995 42.059 -0.594 0.000 0.896 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 A N -0.600 122.155 122.820 -0.110 0.000 1.902 9 A HA -0.135 4.185 4.320 0.000 0.000 0.217 9 A C 2.439 180.014 177.584 -0.015 0.000 1.181 9 A CA 1.901 53.921 52.037 -0.028 0.000 0.623 9 A CB -1.139 17.878 19.000 0.028 0.000 0.818 9 A HN 0.556 nan 8.150 nan 0.000 0.443 10 A N -0.341 122.477 122.820 -0.004 0.000 1.930 10 A HA 0.235 4.555 4.320 0.000 0.000 0.217 10 A C 2.491 180.086 177.584 0.019 0.000 1.175 10 A CA 1.890 53.935 52.037 0.013 0.000 0.627 10 A CB -0.945 18.070 19.000 0.025 0.000 0.815 10 A HN 1.014 nan 8.150 nan 0.000 0.443 11 A N -0.355 122.478 122.820 0.021 0.000 1.877 11 A HA -0.123 4.197 4.320 0.000 0.000 0.216 11 A C 2.244 179.864 177.584 0.059 0.000 1.186 11 A CA 1.810 53.887 52.037 0.067 0.000 0.620 11 A CB -0.554 18.462 19.000 0.027 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 M N -0.906 118.646 119.600 -0.080 0.000 2.229 12 M HA -0.127 4.354 4.480 0.000 0.000 0.264 12 M C 2.230 178.487 176.300 -0.071 0.000 1.063 12 M CA 1.667 56.894 55.300 -0.123 0.000 1.114 12 M CB -0.250 32.245 32.600 -0.175 0.000 1.387 12 M HN 0.439 nan 8.290 nan 0.000 0.420 13 K N 0.581 120.965 120.400 -0.028 0.000 2.057 13 K HA -0.180 4.141 4.320 0.000 0.000 0.206 13 K C 2.110 178.695 176.600 -0.025 0.000 1.050 13 K CA 1.379 57.657 56.287 -0.014 0.000 0.935 13 K CB -0.022 32.482 32.500 0.006 0.000 0.715 13 K HN 0.172 nan 8.250 nan 0.000 0.439 14 R N -0.354 120.135 120.500 -0.018 0.000 2.115 14 R HA -0.085 4.255 4.340 0.000 0.000 0.230 14 R C 1.444 177.637 176.300 -0.177 0.000 1.111 14 R CA 1.182 57.236 56.100 -0.078 0.000 0.976 14 R CB -0.019 30.249 30.300 -0.054 0.000 0.870 14 R HN 0.352 nan 8.270 nan 0.000 0.445 15 H N -1.012 117.986 119.070 -0.119 0.000 2.555 15 H HA 0.112 4.668 4.556 0.000 0.000 0.283 15 H C 0.574 175.785 175.328 -0.195 0.000 1.037 15 H CA 0.721 56.675 56.048 -0.157 0.000 1.169 15 H CB 0.512 30.155 29.762 -0.199 0.000 1.375 15 H HN 0.534 nan 8.280 nan 0.000 0.582 16 G N 1.344 110.091 108.800 -0.088 0.000 2.198 16 G HA2 -0.265 3.696 3.960 0.000 0.000 0.257 16 G HA3 -0.265 3.696 3.960 0.000 0.000 0.257 16 G C 0.853 175.675 174.900 -0.129 0.000 1.042 16 G CA 0.254 45.305 45.100 -0.083 0.000 0.791 16 G HN 0.446 nan 8.290 nan 0.000 0.502 17 L N -0.395 120.701 121.223 -0.210 0.000 2.585 17 L HA 0.222 4.563 4.340 0.000 0.000 0.226 17 L C 1.111 177.948 176.870 -0.054 0.000 1.113 17 L CA -0.162 54.453 54.840 -0.375 0.000 0.876 17 L CB 0.220 41.758 42.059 -0.869 0.000 1.072 17 L HN 0.185 nan 8.230 nan 0.000 0.468 18 D N 1.410 121.834 120.400 0.039 0.000 2.349 18 D HA -0.013 4.627 4.640 0.000 0.000 0.266 18 D C 0.195 176.601 176.300 0.176 0.000 1.293 18 D CA 0.447 54.527 54.000 0.135 0.000 0.926 18 D CB -0.007 40.845 40.800 0.088 0.000 1.090 18 D HN 0.113 nan 8.370 nan 0.000 0.502 19 N N 2.056 120.902 118.700 0.244 0.000 2.776 19 N HA -0.295 4.445 4.740 0.000 0.000 0.249 19 N C -1.013 174.622 175.510 0.207 0.000 1.111 19 N CA 0.268 53.437 53.050 0.198 0.000 0.711 19 N CB -1.619 36.934 38.487 0.111 0.000 1.065 19 N HN 0.451 nan 8.380 nan 0.000 0.556 20 Y N 1.669 122.078 120.300 0.182 0.000 2.436 20 Y HA 0.230 4.780 4.550 0.000 0.000 0.336 20 Y C 0.773 176.824 175.900 0.251 0.000 1.049 20 Y CA -0.316 57.874 58.100 0.150 0.000 1.294 20 Y CB 0.474 38.972 38.460 0.064 0.000 1.179 20 Y HN 0.060 nan 8.280 nan 0.000 0.520 21 R N 4.444 124.744 120.500 -0.333 0.000 3.387 21 R HA -0.217 4.123 4.340 0.000 0.000 0.254 21 R C 0.958 177.233 176.300 -0.043 0.000 1.006 21 R CA 0.999 56.974 56.100 -0.208 0.000 0.677 21 R CB -2.202 27.966 30.300 -0.220 0.000 1.063 21 R HN 1.420 nan 8.270 nan 0.000 0.453 22 G N -1.816 106.951 108.800 -0.054 0.000 2.157 22 G HA2 -0.360 3.600 3.960 0.000 0.000 0.248 22 G HA3 -0.360 3.600 3.960 0.000 0.000 0.248 22 G C -0.362 174.390 174.900 -0.247 0.000 0.979 22 G CA 0.359 45.361 45.100 -0.164 0.000 0.650 22 G HN 0.379 nan 8.290 nan 0.000 0.529 23 Y N 2.052 122.438 120.300 0.142 0.000 2.334 23 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 23 Y C 1.035 177.068 175.900 0.222 0.000 0.960 23 Y CA -0.438 57.744 58.100 0.137 0.000 1.164 23 Y CB 1.514 40.016 38.460 0.071 0.000 1.155 23 Y HN 0.374 nan 8.280 nan 0.000 0.478 24 S N 2.478 118.342 115.700 0.273 0.000 2.584 24 S HA 0.036 4.506 4.470 0.000 0.000 0.270 24 S C 1.159 175.951 174.600 0.320 0.000 1.346 24 S CA -0.746 57.603 58.200 0.248 0.000 1.018 24 S CB 0.876 64.179 63.200 0.172 0.000 0.899 24 S HN 0.764 nan 8.310 nan 0.000 0.542 25 L N 2.964 124.371 121.223 0.307 0.000 2.051 25 L HA 0.014 4.354 4.340 0.000 0.000 0.214 25 L C 2.434 179.485 176.870 0.302 0.000 1.076 25 L CA 2.533 57.576 54.840 0.339 0.000 0.758 25 L CB -1.544 40.635 42.059 0.201 0.000 0.890 25 L HN 1.009 nan 8.230 nan 0.000 0.433 26 G N -0.885 108.061 108.800 0.243 0.000 2.475 26 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 26 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 26 G C 1.499 176.507 174.900 0.180 0.000 1.125 26 G CA 0.876 46.130 45.100 0.257 0.000 0.755 26 G HN 0.495 nan 8.290 nan 0.000 0.565 27 N N 0.438 119.207 118.700 0.115 0.000 2.069 27 N HA -0.144 4.597 4.740 0.000 0.000 0.191 27 N C 1.986 177.339 175.510 -0.262 0.000 1.031 27 N CA 1.469 54.506 53.050 -0.022 0.000 0.852 27 N CB -0.387 37.955 38.487 -0.242 0.000 1.018 27 N HN 0.622 nan 8.380 nan 0.000 0.423 28 W N 1.100 122.335 121.300 -0.108 0.000 2.374 28 W HA -0.048 4.612 4.660 0.000 0.000 0.288 28 W C 2.322 178.722 176.519 -0.200 0.000 1.218 28 W CA 0.089 57.286 57.345 -0.247 0.000 1.245 28 W CB -0.642 28.682 29.460 -0.227 0.000 1.126 28 W HN -0.161 nan 8.180 nan 0.000 0.545 29 V N -0.673 119.292 119.914 0.086 0.000 2.379 29 V HA -0.289 3.831 4.120 0.000 0.000 0.245 29 V C 2.160 178.152 176.094 -0.169 0.000 1.044 29 V CA 1.648 63.988 62.300 0.066 0.000 1.036 29 V CB -1.125 30.810 31.823 0.186 0.000 0.664 29 V HN 0.400 nan 8.190 nan 0.000 0.453 30 c N 0.601 118.968 118.600 -0.389 0.000 2.429 30 c HA -0.106 4.464 4.570 0.000 0.000 0.277 30 c C 3.096 176.959 174.090 -0.380 0.000 1.262 30 c CA 0.971 56.791 56.329 -0.848 0.000 1.733 30 c CB -1.159 40.973 42.510 -0.630 0.000 2.010 30 c HN 0.574 nan 8.230 nan 0.000 0.483 31 A N 0.378 123.091 122.820 -0.178 0.000 1.902 31 A HA 0.098 4.418 4.320 0.000 0.000 0.217 31 A C 2.494 179.958 177.584 -0.200 0.000 1.181 31 A CA 2.260 54.214 52.037 -0.139 0.000 0.623 31 A CB -1.211 17.553 19.000 -0.392 0.000 0.818 31 A HN 0.853 nan 8.150 nan 0.000 0.443 32 A N 0.104 122.802 122.820 -0.204 0.000 1.908 32 A HA -0.206 4.114 4.320 0.000 0.000 0.218 32 A C 2.074 179.476 177.584 -0.302 0.000 1.181 32 A CA 2.547 54.505 52.037 -0.133 0.000 0.627 32 A CB -0.464 18.568 19.000 0.053 0.000 0.818 32 A HN 0.496 nan 8.150 nan 0.000 0.445 33 K N -0.524 119.494 120.400 -0.637 0.000 2.009 33 K HA -0.119 4.201 4.320 0.000 0.000 0.210 33 K C 1.354 177.396 176.600 -0.929 0.000 1.049 33 K CA 2.047 57.572 56.287 -1.271 0.000 0.929 33 K CB -0.716 30.838 32.500 -1.576 0.000 0.714 33 K HN 0.376 nan 8.250 nan 0.000 0.440 34 F N 1.153 120.878 119.950 -0.374 0.000 2.512 34 F HA 0.104 4.631 4.527 0.000 0.000 0.296 34 F C 2.133 177.857 175.800 -0.127 0.000 1.110 34 F CA 0.658 58.530 58.000 -0.214 0.000 1.446 34 F CB -0.012 38.886 39.000 -0.170 0.000 1.092 34 F HN 0.090 nan 8.300 nan 0.000 0.554 35 E N -0.306 119.899 120.200 0.009 0.000 2.076 35 E HA -0.071 4.279 4.350 0.000 0.000 0.190 35 E C 1.935 178.541 176.600 0.011 0.000 0.979 35 E CA 1.636 58.068 56.400 0.054 0.000 0.807 35 E CB -0.259 29.489 29.700 0.080 0.000 0.761 35 E HN 0.407 nan 8.360 nan 0.000 0.454 36 S N -0.793 114.873 115.700 -0.055 0.000 2.787 36 S HA 0.103 4.573 4.470 0.000 0.000 0.255 36 S C 0.541 175.096 174.600 -0.076 0.000 1.051 36 S CA -0.150 58.033 58.200 -0.030 0.000 1.124 36 S CB 0.331 63.544 63.200 0.022 0.000 1.104 36 S HN 0.041 nan 8.310 nan 0.000 0.623 37 N N 1.073 119.635 118.700 -0.231 0.000 2.747 37 N HA -0.204 4.537 4.740 0.000 0.000 0.249 37 N C -0.628 174.788 175.510 -0.156 0.000 1.107 37 N CA 0.979 53.834 53.050 -0.325 0.000 0.707 37 N CB -2.020 36.378 38.487 -0.149 0.000 1.054 37 N HN 0.582 nan 8.380 nan 0.000 0.555 38 F N -2.130 117.799 119.950 -0.035 0.000 2.988 38 F HA -0.243 4.284 4.527 0.000 0.000 0.287 38 F C 0.858 176.726 175.800 0.112 0.000 0.781 38 F CA 0.997 59.015 58.000 0.030 0.000 1.221 38 F CB -2.248 36.791 39.000 0.064 0.000 1.392 38 F HN 0.441 nan 8.300 nan 0.000 0.425 39 N N 0.402 119.232 118.700 0.217 0.000 2.457 39 N HA 0.289 5.029 4.740 0.000 0.000 0.250 39 N C 1.253 176.858 175.510 0.158 0.000 0.982 39 N CA 0.591 53.742 53.050 0.168 0.000 0.941 39 N CB 0.950 39.496 38.487 0.098 0.000 1.120 39 N HN 0.222 nan 8.380 nan 0.000 0.505 40 T N 0.729 115.394 114.554 0.185 0.000 3.007 40 T HA -0.085 4.265 4.350 0.000 0.000 0.270 40 T C 1.026 175.797 174.700 0.118 0.000 1.107 40 T CA 0.894 63.090 62.100 0.160 0.000 1.118 40 T CB 0.088 69.064 68.868 0.180 0.000 0.889 40 T HN 0.501 nan 8.240 nan 0.000 0.506 41 Q N 0.700 120.559 119.800 0.098 0.000 2.247 41 Q HA 0.508 4.848 4.340 0.000 0.000 0.204 41 Q C 0.765 176.811 176.000 0.078 0.000 0.872 41 Q CA -0.019 55.836 55.803 0.087 0.000 0.951 41 Q CB 0.226 29.003 28.738 0.065 0.000 1.099 41 Q HN 0.719 nan 8.270 nan 0.000 0.501 42 A N 1.874 124.737 122.820 0.072 0.000 2.498 42 A HA 0.372 4.692 4.320 0.000 0.000 0.239 42 A C 0.456 178.054 177.584 0.024 0.000 1.068 42 A CA 0.358 52.422 52.037 0.044 0.000 0.766 42 A CB 0.111 19.135 19.000 0.041 0.000 1.003 42 A HN 0.250 nan 8.150 nan 0.000 0.497 43 T N -0.028 114.509 114.554 -0.027 0.000 2.916 43 T HA 0.607 4.957 4.350 0.000 0.000 0.305 43 T C -0.960 173.670 174.700 -0.117 0.000 1.119 43 T CA -0.900 61.121 62.100 -0.133 0.000 1.008 43 T CB 1.591 70.343 68.868 -0.193 0.000 1.129 43 T HN 0.691 nan 8.240 nan 0.000 0.480 44 N N 1.350 119.954 118.700 -0.161 0.000 2.533 44 N HA 0.222 4.962 4.740 0.000 0.000 0.289 44 N C -0.996 174.451 175.510 -0.105 0.000 1.103 44 N CA -0.516 52.480 53.050 -0.091 0.000 0.877 44 N CB 2.214 40.678 38.487 -0.038 0.000 1.419 44 N HN 0.671 nan 8.380 nan 0.000 0.517 45 R N 3.123 123.575 120.500 -0.080 0.000 2.316 45 R HA 0.173 4.513 4.340 0.000 0.000 0.314 45 R C -0.522 175.761 176.300 -0.029 0.000 1.069 45 R CA 0.009 56.072 56.100 -0.062 0.000 0.959 45 R CB 0.336 30.610 30.300 -0.043 0.000 0.987 45 R HN 0.579 nan 8.270 nan 0.000 0.446 46 N N 0.366 119.056 118.700 -0.016 0.000 2.458 46 N HA 0.078 4.819 4.740 0.000 0.000 0.271 46 N C 0.955 176.467 175.510 0.002 0.000 1.210 46 N CA -0.300 52.751 53.050 0.002 0.000 0.978 46 N CB 1.189 39.687 38.487 0.019 0.000 1.206 46 N HN 0.575 nan 8.380 nan 0.000 0.536 47 T N -2.813 111.745 114.554 0.007 0.000 2.951 47 T HA -0.157 4.193 4.350 0.000 0.000 0.268 47 T C 1.025 175.727 174.700 0.003 0.000 1.073 47 T CA 1.007 63.110 62.100 0.005 0.000 1.134 47 T CB -0.337 68.536 68.868 0.007 0.000 0.884 47 T HN 0.667 nan 8.240 nan 0.000 0.479 48 D N 1.316 121.718 120.400 0.005 0.000 2.363 48 D HA 0.190 4.830 4.640 0.000 0.000 0.226 48 D C 1.687 177.978 176.300 -0.014 0.000 1.020 48 D CA 0.701 54.699 54.000 -0.004 0.000 0.892 48 D CB -0.784 40.016 40.800 -0.000 0.000 0.900 48 D HN 0.608 nan 8.370 nan 0.000 0.531 49 G N -0.121 108.673 108.800 -0.009 0.000 2.234 49 G HA2 -0.282 3.679 3.960 0.000 0.000 0.235 49 G HA3 -0.282 3.679 3.960 0.000 0.000 0.235 49 G C 0.478 175.376 174.900 -0.004 0.000 0.997 49 G CA 0.366 45.459 45.100 -0.011 0.000 0.623 49 G HN 0.834 nan 8.290 nan 0.000 0.514 50 S N -0.132 115.567 115.700 -0.002 0.000 2.645 50 S HA 0.726 5.196 4.470 0.000 0.000 0.266 50 S C -0.035 174.576 174.600 0.018 0.000 1.258 50 S CA 0.704 58.917 58.200 0.021 0.000 0.990 50 S CB 1.953 65.167 63.200 0.022 0.000 0.967 50 S HN 0.725 nan 8.310 nan 0.000 0.556 51 T N 1.481 116.054 114.554 0.032 0.000 2.861 51 T HA 0.467 4.817 4.350 0.000 0.000 0.287 51 T C -1.551 173.074 174.700 -0.124 0.000 1.003 51 T CA -0.713 61.307 62.100 -0.134 0.000 0.977 51 T CB 1.334 69.996 68.868 -0.343 0.000 0.996 51 T HN 0.605 nan 8.240 nan 0.000 0.448 52 D N 1.756 122.045 120.400 -0.185 0.000 2.198 52 D HA 0.388 5.028 4.640 0.000 0.000 0.245 52 D C -0.874 175.322 176.300 -0.172 0.000 1.079 52 D CA -0.014 53.967 54.000 -0.032 0.000 0.854 52 D CB 0.992 41.821 40.800 0.048 0.000 1.148 52 D HN 0.422 nan 8.370 nan 0.000 0.456 53 Y N 0.468 120.834 120.300 0.110 0.000 2.393 53 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 53 Y C 1.212 177.169 175.900 0.094 0.000 0.988 53 Y CA -0.307 57.848 58.100 0.092 0.000 1.078 53 Y CB 2.071 40.581 38.460 0.085 0.000 1.203 53 Y HN 0.640 nan 8.280 nan 0.000 0.453 54 G N 1.940 110.869 108.800 0.215 0.000 2.642 54 G HA2 -0.330 3.630 3.960 0.000 0.000 0.231 54 G HA3 -0.330 3.630 3.960 0.000 0.000 0.231 54 G C 0.630 175.602 174.900 0.120 0.000 1.338 54 G CA 0.052 45.248 45.100 0.159 0.000 0.883 54 G HN 0.856 nan 8.290 nan 0.000 0.570 55 I N -0.113 120.514 120.570 0.094 0.000 2.423 55 I HA 0.045 4.216 4.170 0.000 0.000 0.254 55 I C 1.957 178.094 176.117 0.033 0.000 1.151 55 I CA 1.674 63.011 61.300 0.063 0.000 1.421 55 I CB -0.134 37.883 38.000 0.027 0.000 1.079 55 I HN 0.378 nan 8.210 nan 0.000 0.431 56 L N 0.235 121.497 121.223 0.066 0.000 2.959 56 L HA 0.220 4.561 4.340 0.000 0.000 0.259 56 L C -0.013 177.045 176.870 0.313 0.000 1.185 56 L CA -0.215 54.682 54.840 0.096 0.000 0.998 56 L CB 0.182 42.264 42.059 0.039 0.000 1.337 56 L HN 0.141 nan 8.230 nan 0.000 0.555 57 Q N 1.415 121.349 119.800 0.225 0.000 2.437 57 Q HA -0.181 4.160 4.340 0.000 0.000 0.354 57 Q C -0.237 175.928 176.000 0.275 0.000 1.402 57 Q CA 1.025 56.964 55.803 0.227 0.000 1.020 57 Q CB -1.450 27.408 28.738 0.200 0.000 1.220 57 Q HN 0.501 nan 8.270 nan 0.000 0.368 58 I N 1.350 122.090 120.570 0.283 0.000 2.416 58 I HA 0.049 4.219 4.170 0.000 0.000 0.288 58 I C 0.998 177.333 176.117 0.362 0.000 1.051 58 I CA -0.289 61.170 61.300 0.265 0.000 1.375 58 I CB 0.684 38.815 38.000 0.218 0.000 1.407 58 I HN 0.177 nan 8.210 nan 0.000 0.516 59 N N 3.359 122.316 118.700 0.427 0.000 2.497 59 N HA 0.008 4.749 4.740 0.000 0.000 0.271 59 N C 1.093 176.835 175.510 0.387 0.000 1.142 59 N CA -0.020 53.279 53.050 0.414 0.000 0.965 59 N CB 0.970 39.717 38.487 0.433 0.000 1.077 59 N HN 0.580 nan 8.380 nan 0.000 0.462 60 S N 2.600 118.481 115.700 0.301 0.000 2.515 60 S HA -0.089 4.381 4.470 0.000 0.000 0.231 60 S C 1.787 176.393 174.600 0.010 0.000 0.987 60 S CA 0.273 58.591 58.200 0.197 0.000 0.936 60 S CB -0.074 63.288 63.200 0.271 0.000 0.766 60 S HN 0.625 nan 8.310 nan 0.000 0.528 61 R N 0.493 120.941 120.500 -0.087 0.000 2.093 61 R HA 0.144 4.484 4.340 0.000 0.000 0.224 61 R C 1.255 177.145 176.300 -0.683 0.000 1.101 61 R CA 1.431 57.286 56.100 -0.408 0.000 0.979 61 R CB -0.622 29.362 30.300 -0.525 0.000 0.877 61 R HN 0.613 nan 8.270 nan 0.000 0.441 62 W N -2.382 118.728 121.300 -0.316 0.000 2.777 62 W HA 0.239 4.899 4.660 0.000 0.000 0.260 62 W C 1.440 177.522 176.519 -0.729 0.000 1.194 62 W CA -0.345 56.572 57.345 -0.712 0.000 1.447 62 W CB -0.267 28.340 29.460 -1.421 0.000 1.009 62 W HN 0.004 nan 8.180 nan 0.000 0.613 63 W N -0.334 121.095 121.300 0.214 0.000 2.699 63 W HA 0.194 4.854 4.660 0.000 0.000 0.265 63 W C 0.916 177.474 176.519 0.066 0.000 1.210 63 W CA 0.242 57.666 57.345 0.131 0.000 1.414 63 W CB -0.448 29.082 29.460 0.117 0.000 1.043 63 W HN -0.322 nan 8.180 nan 0.000 0.599 64 c N -0.360 118.375 118.600 0.226 0.000 3.044 64 c HA 0.678 5.249 4.570 0.000 0.000 0.315 64 c C -0.544 173.553 174.090 0.012 0.000 1.320 64 c CA -1.231 55.153 56.329 0.091 0.000 1.582 64 c CB 1.056 43.593 42.510 0.045 0.000 2.039 64 c HN 0.173 nan 8.230 nan 0.000 0.466 65 N N 0.922 119.602 118.700 -0.033 0.000 2.446 65 N HA 0.408 5.148 4.740 0.000 0.000 0.265 65 N C -0.092 175.368 175.510 -0.084 0.000 0.975 65 N CA -0.182 52.839 53.050 -0.048 0.000 0.928 65 N CB 1.048 39.511 38.487 -0.038 0.000 1.160 65 N HN 0.851 nan 8.380 nan 0.000 0.495 66 D N 2.134 122.494 120.400 -0.066 0.000 2.395 66 D HA 0.193 4.833 4.640 0.000 0.000 0.213 66 D C 1.157 177.448 176.300 -0.014 0.000 1.110 66 D CA 0.181 54.141 54.000 -0.066 0.000 0.835 66 D CB -0.380 40.418 40.800 -0.003 0.000 0.965 66 D HN 0.672 nan 8.370 nan 0.000 0.505 67 G N 1.540 110.328 108.800 -0.020 0.000 2.196 67 G HA2 -0.412 3.548 3.960 0.000 0.000 0.268 67 G HA3 -0.412 3.548 3.960 0.000 0.000 0.268 67 G C 0.956 175.853 174.900 -0.006 0.000 0.975 67 G CA 0.588 45.679 45.100 -0.015 0.000 0.648 67 G HN 0.523 nan 8.290 nan 0.000 0.538 68 R N -0.313 120.192 120.500 0.008 0.000 2.596 68 R HA 0.350 4.690 4.340 0.000 0.000 0.369 68 R C -0.273 176.028 176.300 0.001 0.000 1.042 68 R CA 0.206 56.312 56.100 0.010 0.000 1.120 68 R CB 0.643 30.961 30.300 0.030 0.000 1.353 68 R HN 0.220 nan 8.270 nan 0.000 0.564 69 T N 2.431 116.977 114.554 -0.014 0.000 2.791 69 T HA 0.229 4.579 4.350 0.000 0.000 0.288 69 T C -1.859 172.797 174.700 -0.074 0.000 0.999 69 T CA -1.655 60.422 62.100 -0.038 0.000 0.952 69 T CB 2.070 70.919 68.868 -0.033 0.000 0.938 69 T HN -0.128 nan 8.240 nan 0.000 0.444 70 P HA -0.122 nan 4.420 nan 0.000 0.207 70 P C 1.258 178.485 177.300 -0.120 0.000 0.954 70 P CA 1.005 64.053 63.100 -0.086 0.000 0.990 70 P CB -0.218 31.437 31.700 -0.075 0.000 0.721 71 G N -0.251 108.449 108.800 -0.167 0.000 3.471 71 G HA2 0.143 4.103 3.960 0.000 0.000 0.254 71 G HA3 0.143 4.103 3.960 0.000 0.000 0.254 71 G C 0.192 174.923 174.900 -0.281 0.000 1.199 71 G CA -0.101 44.876 45.100 -0.205 0.000 1.683 71 G HN 0.346 nan 8.290 nan 0.000 0.625 72 S N 0.042 115.606 115.700 -0.227 0.000 2.544 72 S HA 0.118 4.588 4.470 0.000 0.000 0.290 72 S C 1.533 176.002 174.600 -0.217 0.000 1.276 72 S CA -0.336 57.722 58.200 -0.236 0.000 1.075 72 S CB 0.487 63.603 63.200 -0.139 0.000 0.849 72 S HN 0.459 nan 8.310 nan 0.000 0.494 73 R N 3.404 123.749 120.500 -0.257 0.000 2.265 73 R HA 0.149 4.489 4.340 0.000 0.000 0.194 73 R C 0.695 176.934 176.300 -0.103 0.000 0.931 73 R CA 0.250 56.246 56.100 -0.173 0.000 1.032 73 R CB -1.303 28.895 30.300 -0.171 0.000 0.980 73 R HN 0.955 nan 8.270 nan 0.000 0.497 74 N N 1.424 120.069 118.700 -0.091 0.000 2.714 74 N HA -0.194 4.546 4.740 0.000 0.000 0.252 74 N C 0.508 176.034 175.510 0.027 0.000 1.014 74 N CA -0.224 52.816 53.050 -0.016 0.000 0.735 74 N CB -0.589 37.889 38.487 -0.015 0.000 0.924 74 N HN 0.192 nan 8.380 nan 0.000 0.540 75 L N -0.963 120.273 121.223 0.023 0.000 2.127 75 L HA -0.223 4.117 4.340 0.000 0.000 0.211 75 L C 2.126 179.133 176.870 0.229 0.000 1.089 75 L CA 1.329 56.228 54.840 0.099 0.000 0.757 75 L CB -0.208 41.847 42.059 -0.007 0.000 0.899 75 L HN 0.574 nan 8.230 nan 0.000 0.434 76 c N -0.765 118.009 118.600 0.290 0.000 2.626 76 c HA 0.060 4.630 4.570 0.000 0.000 0.266 76 c C 1.330 175.493 174.090 0.120 0.000 1.317 76 c CA -0.327 56.133 56.329 0.219 0.000 1.716 76 c CB -1.866 40.774 42.510 0.216 0.000 1.819 76 c HN 0.685 nan 8.230 nan 0.000 0.578 77 N N 0.497 119.253 118.700 0.094 0.000 2.727 77 N HA -0.210 4.530 4.740 0.000 0.000 0.251 77 N C -0.727 174.806 175.510 0.039 0.000 1.040 77 N CA 0.314 53.395 53.050 0.052 0.000 0.712 77 N CB -0.754 37.760 38.487 0.046 0.000 0.912 77 N HN 0.659 nan 8.380 nan 0.000 0.545 78 I N 0.428 121.020 120.570 0.036 0.000 2.827 78 I HA 0.482 4.652 4.170 0.000 0.000 0.298 78 I C -2.432 173.677 176.117 -0.012 0.000 1.235 78 I CA -2.002 59.307 61.300 0.015 0.000 1.021 78 I CB 2.325 40.340 38.000 0.026 0.000 1.259 78 I HN -0.109 nan 8.210 nan 0.000 0.427 79 P HA 0.135 nan 4.420 nan 0.000 0.276 79 P C 0.521 177.746 177.300 -0.125 0.000 1.230 79 P CA -0.110 62.947 63.100 -0.071 0.000 0.776 79 P CB 0.916 32.581 31.700 -0.057 0.000 0.888 80 c N 1.838 120.295 118.600 -0.239 0.000 2.411 80 c HA -0.141 4.429 4.570 0.000 0.000 0.279 80 c C 2.898 176.743 174.090 -0.408 0.000 1.288 80 c CA 1.855 57.901 56.329 -0.471 0.000 1.764 80 c CB -1.893 39.949 42.510 -1.114 0.000 1.974 80 c HN 0.711 nan 8.230 nan 0.000 0.498 81 S N 1.744 117.291 115.700 -0.254 0.000 2.419 81 S HA -0.058 4.412 4.470 0.000 0.000 0.233 81 S C 1.904 176.474 174.600 -0.050 0.000 1.016 81 S CA 1.220 59.353 58.200 -0.112 0.000 0.974 81 S CB -0.478 62.685 63.200 -0.062 0.000 0.786 81 S HN 0.641 nan 8.310 nan 0.000 0.492 82 A N 1.787 124.575 122.820 -0.053 0.000 2.070 82 A HA 0.197 4.517 4.320 0.000 0.000 0.220 82 A C 2.095 179.677 177.584 -0.004 0.000 1.159 82 A CA 1.050 53.074 52.037 -0.020 0.000 0.656 82 A CB -0.748 18.241 19.000 -0.018 0.000 0.800 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.911 120.309 121.223 -0.006 0.000 2.599 83 L HA 0.117 4.457 4.340 0.000 0.000 0.230 83 L C 0.244 177.161 176.870 0.078 0.000 1.141 83 L CA 0.136 55.001 54.840 0.041 0.000 0.877 83 L CB -0.204 41.901 42.059 0.075 0.000 1.009 83 L HN 0.273 nan 8.230 nan 0.000 0.447 84 L N -0.322 120.946 121.223 0.075 0.000 2.956 84 L HA 0.277 4.617 4.340 0.000 0.000 0.232 84 L C 0.230 177.140 176.870 0.067 0.000 1.291 84 L CA -0.020 54.879 54.840 0.097 0.000 1.122 84 L CB 0.376 42.508 42.059 0.121 0.000 1.461 84 L HN 0.005 nan 8.230 nan 0.000 0.470 85 S N -1.008 114.728 115.700 0.060 0.000 2.599 85 S HA 0.371 4.841 4.470 0.000 0.000 0.294 85 S C 0.985 175.623 174.600 0.064 0.000 1.094 85 S CA -0.154 58.075 58.200 0.047 0.000 0.931 85 S CB 1.880 65.100 63.200 0.033 0.000 1.093 85 S HN 0.386 nan 8.310 nan 0.000 0.488 86 S N 1.231 116.960 115.700 0.048 0.000 2.562 86 S HA 0.073 4.544 4.470 0.000 0.000 0.221 86 S C 0.271 174.929 174.600 0.097 0.000 0.975 86 S CA 0.137 58.371 58.200 0.055 0.000 0.918 86 S CB -0.336 62.846 63.200 -0.029 0.000 0.772 86 S HN 0.726 nan 8.310 nan 0.000 0.531 87 D N 2.199 122.641 120.400 0.070 0.000 2.295 87 D HA 0.177 4.817 4.640 0.000 0.000 0.248 87 D C 1.092 177.404 176.300 0.019 0.000 1.154 87 D CA -0.735 53.307 54.000 0.070 0.000 0.857 87 D CB 0.864 41.696 40.800 0.054 0.000 1.117 87 D HN 0.424 nan 8.370 nan 0.000 0.468 88 I N 0.763 121.293 120.570 -0.068 0.000 3.684 88 I HA -0.011 4.159 4.170 0.000 0.000 0.304 88 I C 1.313 177.262 176.117 -0.281 0.000 1.278 88 I CA -0.239 60.937 61.300 -0.206 0.000 1.272 88 I CB -0.283 37.502 38.000 -0.359 0.000 1.029 88 I HN 0.130 nan 8.210 nan 0.000 0.458 89 T N 2.255 116.695 114.554 -0.190 0.000 2.592 89 T HA -0.310 4.041 4.350 0.000 0.000 0.267 89 T C 2.131 176.793 174.700 -0.063 0.000 1.060 89 T CA 2.528 64.594 62.100 -0.056 0.000 1.167 89 T CB -0.429 68.494 68.868 0.091 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.431 90 A N 0.862 123.659 122.820 -0.039 0.000 1.933 90 A HA -0.065 4.255 4.320 0.000 0.000 0.218 90 A C 2.636 180.193 177.584 -0.045 0.000 1.175 90 A CA 1.944 53.965 52.037 -0.028 0.000 0.628 90 A CB -0.810 18.185 19.000 -0.009 0.000 0.814 90 A HN 0.438 nan 8.150 nan 0.000 0.444 91 S N -0.557 115.105 115.700 -0.063 0.000 2.368 91 S HA -0.116 4.354 4.470 0.000 0.000 0.225 91 S C 1.890 176.417 174.600 -0.122 0.000 1.030 91 S CA 1.441 59.605 58.200 -0.059 0.000 0.999 91 S CB -0.338 62.826 63.200 -0.059 0.000 0.844 91 S HN 0.356 nan 8.310 nan 0.000 0.459 92 V N 2.752 122.543 119.914 -0.205 0.000 2.358 92 V HA -0.132 3.988 4.120 0.000 0.000 0.246 92 V C 2.054 177.998 176.094 -0.251 0.000 1.047 92 V CA 1.424 63.545 62.300 -0.298 0.000 1.035 92 V CB -0.812 30.804 31.823 -0.346 0.000 0.658 92 V HN 0.396 nan 8.190 nan 0.000 0.452 93 N N -0.324 118.284 118.700 -0.152 0.000 2.104 93 N HA -0.200 4.541 4.740 0.000 0.000 0.190 93 N C 1.875 177.328 175.510 -0.095 0.000 1.024 93 N CA 1.848 54.830 53.050 -0.114 0.000 0.853 93 N CB -0.953 37.505 38.487 -0.049 0.000 1.008 93 N HN 0.561 nan 8.380 nan 0.000 0.424 94 c N 0.801 119.362 118.600 -0.065 0.000 2.446 94 c HA 0.159 4.729 4.570 0.000 0.000 0.277 94 c C 2.755 176.783 174.090 -0.103 0.000 1.275 94 c CA 0.961 57.267 56.329 -0.039 0.000 1.727 94 c CB -1.257 41.258 42.510 0.009 0.000 2.010 94 c HN 0.470 nan 8.230 nan 0.000 0.486 95 A N 0.383 123.159 122.820 -0.074 0.000 1.908 95 A HA -0.222 4.098 4.320 0.000 0.000 0.218 95 A C 2.208 179.788 177.584 -0.006 0.000 1.181 95 A CA 2.011 54.085 52.037 0.061 0.000 0.627 95 A CB -0.645 18.356 19.000 0.002 0.000 0.818 95 A HN 0.766 nan 8.150 nan 0.000 0.445 96 K N -0.547 119.723 120.400 -0.216 0.000 2.147 96 K HA -0.160 4.160 4.320 0.000 0.000 0.205 96 K C 2.191 178.824 176.600 0.055 0.000 1.049 96 K CA 1.595 57.725 56.287 -0.262 0.000 0.936 96 K CB -0.114 32.031 32.500 -0.591 0.000 0.722 96 K HN 0.554 nan 8.250 nan 0.000 0.446 97 K N 1.344 121.747 120.400 0.006 0.000 2.025 97 K HA -0.100 4.220 4.320 0.000 0.000 0.207 97 K C 2.012 178.601 176.600 -0.018 0.000 1.049 97 K CA 1.110 57.429 56.287 0.053 0.000 0.933 97 K CB -0.052 32.497 32.500 0.081 0.000 0.714 97 K HN 0.011 nan 8.250 nan 0.000 0.438 98 I N 0.661 121.061 120.570 -0.284 0.000 2.151 98 I HA -0.281 3.889 4.170 0.000 0.000 0.243 98 I C 2.278 178.277 176.117 -0.196 0.000 1.080 98 I CA 1.167 62.103 61.300 -0.606 0.000 1.339 98 I CB -0.227 37.156 38.000 -1.028 0.000 1.039 98 I HN 0.091 nan 8.210 nan 0.000 0.409 99 V N -0.287 119.654 119.914 0.045 0.000 3.217 99 V HA -0.121 3.999 4.120 0.000 0.000 0.264 99 V C 2.074 178.285 176.094 0.195 0.000 1.135 99 V CA 1.571 63.973 62.300 0.171 0.000 1.142 99 V CB -0.025 32.026 31.823 0.380 0.000 0.754 99 V HN 0.343 nan 8.190 nan 0.000 0.484 100 S N -0.311 115.495 115.700 0.177 0.000 2.562 100 S HA 0.014 4.484 4.470 0.000 0.000 0.221 100 S C 0.653 175.313 174.600 0.099 0.000 0.975 100 S CA 0.208 58.496 58.200 0.147 0.000 0.918 100 S CB -0.189 63.106 63.200 0.159 0.000 0.772 100 S HN 0.840 nan 8.310 nan 0.000 0.531 101 D N 0.188 120.638 120.400 0.084 0.000 2.358 101 D HA 0.373 5.013 4.640 0.000 0.000 0.244 101 D C 1.493 177.823 176.300 0.050 0.000 1.163 101 D CA 0.179 54.218 54.000 0.065 0.000 0.945 101 D CB 0.658 41.498 40.800 0.066 0.000 1.152 101 D HN 0.023 nan 8.370 nan 0.000 0.451 102 G N 1.262 110.083 108.800 0.035 0.000 2.498 102 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 102 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 102 G C 1.189 176.109 174.900 0.033 0.000 1.119 102 G CA 0.238 45.358 45.100 0.034 0.000 0.766 102 G HN 0.509 nan 8.290 nan 0.000 0.552 103 N N 1.021 119.728 118.700 0.012 0.000 2.396 103 N HA 0.020 4.760 4.740 0.000 0.000 0.180 103 N C 1.901 177.417 175.510 0.011 0.000 1.028 103 N CA 0.959 54.009 53.050 -0.000 0.000 0.893 103 N CB -0.007 38.451 38.487 -0.049 0.000 0.967 103 N HN 0.421 nan 8.380 nan 0.000 0.440 104 G N 1.696 110.509 108.800 0.022 0.000 2.574 104 G HA2 -0.358 3.602 3.960 0.000 0.000 0.286 104 G HA3 -0.358 3.602 3.960 0.000 0.000 0.286 104 G C 0.762 175.550 174.900 -0.186 0.000 1.212 104 G CA 0.485 45.607 45.100 0.037 0.000 0.979 104 G HN 0.250 nan 8.290 nan 0.000 0.557 105 M N 1.712 121.005 119.600 -0.513 0.000 2.619 105 M HA 0.041 4.521 4.480 0.000 0.000 0.251 105 M C 2.015 178.070 176.300 -0.409 0.000 1.106 105 M CA 0.576 55.386 55.300 -0.817 0.000 1.086 105 M CB -0.345 30.913 32.600 -2.237 0.000 1.465 105 M HN 0.481 nan 8.290 nan 0.000 0.506 106 N N 1.193 119.844 118.700 -0.081 0.000 2.443 106 N HA -0.092 4.648 4.740 0.000 0.000 0.184 106 N C 1.657 177.175 175.510 0.013 0.000 1.037 106 N CA 1.120 54.261 53.050 0.152 0.000 0.896 106 N CB -0.100 38.479 38.487 0.154 0.000 0.959 106 N HN 0.353 nan 8.380 nan 0.000 0.442 107 A N 0.770 123.478 122.820 -0.187 0.000 1.986 107 A HA -0.138 4.182 4.320 0.000 0.000 0.220 107 A C 0.755 178.101 177.584 -0.396 0.000 1.171 107 A CA 0.689 52.495 52.037 -0.385 0.000 0.640 107 A CB -0.346 18.166 19.000 -0.814 0.000 0.811 107 A HN 0.315 nan 8.150 nan 0.000 0.451 108 W N 0.453 121.712 121.300 -0.069 0.000 2.416 108 W HA 0.366 5.026 4.660 0.000 0.000 0.318 108 W C 0.722 177.297 176.519 0.095 0.000 1.150 108 W CA -0.790 56.553 57.345 -0.002 0.000 1.392 108 W CB 0.708 30.131 29.460 -0.061 0.000 1.311 108 W HN 0.024 nan 8.180 nan 0.000 0.436 109 V N 3.765 123.804 119.914 0.208 0.000 2.392 109 V HA -0.325 3.795 4.120 0.000 0.000 0.249 109 V C 2.271 178.453 176.094 0.147 0.000 1.059 109 V CA 2.612 65.002 62.300 0.150 0.000 1.051 109 V CB -0.968 30.910 31.823 0.091 0.000 0.658 109 V HN 0.672 nan 8.190 nan 0.000 0.455 110 A N -1.211 121.713 122.820 0.174 0.000 2.014 110 A HA -0.225 4.095 4.320 0.000 0.000 0.218 110 A C 1.912 179.543 177.584 0.079 0.000 1.163 110 A CA 1.429 53.528 52.037 0.102 0.000 0.652 110 A CB -0.752 18.341 19.000 0.154 0.000 0.808 110 A HN 0.759 nan 8.150 nan 0.000 0.449 111 W N 0.639 121.942 121.300 0.005 0.000 2.379 111 W HA -0.137 4.523 4.660 0.000 0.000 0.307 111 W C 2.314 178.791 176.519 -0.070 0.000 1.200 111 W CA 1.845 59.150 57.345 -0.067 0.000 1.297 111 W CB -0.174 29.232 29.460 -0.089 0.000 1.140 111 W HN 0.235 nan 8.180 nan 0.000 0.507 112 R N 0.224 120.826 120.500 0.170 0.000 2.081 112 R HA -0.176 4.164 4.340 0.000 0.000 0.235 112 R C 1.701 177.867 176.300 -0.223 0.000 1.131 112 R CA 1.799 57.859 56.100 -0.067 0.000 0.960 112 R CB -0.551 29.849 30.300 0.167 0.000 0.856 112 R HN 0.198 nan 8.270 nan 0.000 0.436 113 N N -0.170 118.436 118.700 -0.155 0.000 2.376 113 N HA -0.036 4.704 4.740 0.000 0.000 0.177 113 N C 1.124 176.456 175.510 -0.296 0.000 1.024 113 N CA 0.822 53.758 53.050 -0.190 0.000 0.893 113 N CB 0.229 38.639 38.487 -0.129 0.000 0.980 113 N HN 0.159 nan 8.380 nan 0.000 0.439 114 R N -1.279 118.975 120.500 -0.411 0.000 2.453 114 R HA 0.329 4.669 4.340 0.000 0.000 0.233 114 R C 1.181 177.189 176.300 -0.485 0.000 0.895 114 R CA 0.090 55.845 56.100 -0.575 0.000 1.028 114 R CB -0.122 29.481 30.300 -1.162 0.000 1.255 114 R HN 0.196 nan 8.270 nan 0.000 0.571 115 c N 0.656 118.938 118.600 -0.531 0.000 2.378 115 c HA 0.250 4.820 4.570 0.000 0.000 0.389 115 c C 1.237 174.948 174.090 -0.632 0.000 1.394 115 c CA -0.457 55.572 56.329 -0.501 0.000 2.275 115 c CB 0.269 42.462 42.510 -0.529 0.000 2.567 115 c HN 0.238 nan 8.230 nan 0.000 0.556 116 K N 1.188 120.917 120.400 -1.119 0.000 2.472 116 K HA 0.313 4.633 4.320 0.000 0.000 0.280 116 K C 1.068 177.425 176.600 -0.404 0.000 1.028 116 K CA 1.264 56.997 56.287 -0.923 0.000 1.045 116 K CB -0.155 31.652 32.500 -1.155 0.000 0.902 116 K HN 0.671 nan 8.250 nan 0.000 0.478 117 G N 2.373 111.042 108.800 -0.219 0.000 2.175 117 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 117 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 117 G C 0.137 174.986 174.900 -0.085 0.000 0.982 117 G CA 0.458 45.484 45.100 -0.123 0.000 0.641 117 G HN 0.845 nan 8.290 nan 0.000 0.527 118 T N -2.262 112.244 114.554 -0.081 0.000 2.938 118 T HA 0.576 4.927 4.350 0.000 0.000 0.285 118 T C -0.357 174.366 174.700 0.038 0.000 1.028 118 T CA 0.205 62.297 62.100 -0.014 0.000 1.005 118 T CB 2.177 71.055 68.868 0.016 0.000 1.157 118 T HN 0.068 nan 8.240 nan 0.000 0.550 119 D N 1.284 121.721 120.400 0.062 0.000 2.508 119 D HA 0.136 4.776 4.640 0.000 0.000 0.224 119 D C 1.594 177.989 176.300 0.158 0.000 1.171 119 D CA -0.470 53.577 54.000 0.078 0.000 1.006 119 D CB -0.107 40.718 40.800 0.041 0.000 1.073 119 D HN 0.516 nan 8.370 nan 0.000 0.513 120 V N 1.471 121.506 119.914 0.201 0.000 2.759 120 V HA -0.147 3.973 4.120 0.000 0.000 0.256 120 V C 1.779 178.075 176.094 0.336 0.000 1.080 120 V CA 0.894 63.398 62.300 0.339 0.000 1.101 120 V CB -0.429 31.550 31.823 0.260 0.000 0.698 120 V HN 0.304 nan 8.190 nan 0.000 0.477 121 Q N 0.990 120.912 119.800 0.204 0.000 2.364 121 Q HA 0.053 4.394 4.340 0.000 0.000 0.209 121 Q C 2.386 178.460 176.000 0.123 0.000 0.977 121 Q CA 1.607 57.509 55.803 0.164 0.000 0.885 121 Q CB -0.631 28.173 28.738 0.109 0.000 0.941 121 Q HN 0.795 nan 8.270 nan 0.000 0.464 122 A N -0.589 122.274 122.820 0.071 0.000 2.019 122 A HA -0.162 4.158 4.320 0.000 0.000 0.219 122 A C 1.575 179.061 177.584 -0.163 0.000 1.164 122 A CA 0.857 52.843 52.037 -0.085 0.000 0.644 122 A CB -0.885 17.991 19.000 -0.206 0.000 0.805 122 A HN 0.451 nan 8.150 nan 0.000 0.449 123 W N 0.130 121.479 121.300 0.082 0.000 2.525 123 W HA 0.057 4.717 4.660 0.000 0.000 0.259 123 W C 1.744 178.309 176.519 0.078 0.000 1.253 123 W CA 0.965 58.368 57.345 0.097 0.000 1.262 123 W CB -0.149 29.387 29.460 0.126 0.000 1.122 123 W HN 0.527 nan 8.180 nan 0.000 0.607 124 I N -2.818 117.880 120.570 0.214 0.000 4.082 124 I HA 0.331 4.501 4.170 0.000 0.000 0.337 124 I C 0.941 177.103 176.117 0.074 0.000 1.352 124 I CA -0.431 60.955 61.300 0.143 0.000 1.097 124 I CB -0.248 37.835 38.000 0.139 0.000 1.048 124 I HN -0.344 nan 8.210 nan 0.000 0.393 125 R N 1.946 122.471 120.500 0.042 0.000 2.679 125 R HA 0.364 4.704 4.340 0.000 0.000 0.269 125 R C 1.096 177.397 176.300 0.002 0.000 1.076 125 R CA 0.846 56.954 56.100 0.014 0.000 1.160 125 R CB 0.422 30.716 30.300 -0.011 0.000 1.054 125 R HN 0.468 nan 8.270 nan 0.000 0.507 126 G N 0.497 109.298 108.800 0.001 0.000 2.143 126 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 126 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 126 G C -0.244 174.661 174.900 0.008 0.000 0.991 126 G CA 0.029 45.128 45.100 -0.002 0.000 0.689 126 G HN 0.581 nan 8.290 nan 0.000 0.522 127 c N 0.854 119.463 118.600 0.016 0.000 2.507 127 c HA 0.760 5.330 4.570 0.000 0.000 0.319 127 c C 0.450 174.551 174.090 0.018 0.000 1.208 127 c CA -1.509 54.831 56.329 0.019 0.000 1.619 127 c CB 1.576 44.103 42.510 0.029 0.000 2.230 127 c HN 0.456 nan 8.230 nan 0.000 0.492 128 R N 2.553 123.062 120.500 0.015 0.000 2.265 128 R HA 0.529 4.869 4.340 0.000 0.000 0.314 128 R C -0.375 175.935 176.300 0.016 0.000 1.053 128 R CA -0.041 56.067 56.100 0.014 0.000 0.931 128 R CB 0.442 30.748 30.300 0.010 0.000 1.024 128 R HN 0.678 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.234 121.223 0.018 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 0.019 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