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 2eiz_1_C 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 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 2 V N 5.110 125.033 119.914 0.015 0.000 2.311 2 V HA 0.390 4.512 4.120 0.003 0.000 0.275 2 V C -0.251 175.892 176.094 0.082 0.000 1.022 2 V CA -0.601 61.769 62.300 0.115 0.000 0.830 2 V CB 0.194 32.075 31.823 0.097 0.000 1.012 2 V HN 0.565 nan 8.190 nan 0.000 0.452 3 F N 2.669 122.640 119.950 0.035 0.000 2.496 3 F HA 0.486 5.010 4.527 -0.004 0.000 0.344 3 F C 1.359 177.074 175.800 -0.141 0.000 1.155 3 F CA 0.792 58.739 58.000 -0.088 0.000 1.302 3 F CB 0.691 39.565 39.000 -0.210 0.000 1.159 3 F HN 0.521 nan 8.300 nan 0.000 0.595 4 G N 1.938 110.748 108.800 0.016 0.000 2.476 4 G HA2 0.266 4.227 3.960 0.003 0.000 0.286 4 G HA3 0.266 4.227 3.960 0.003 0.000 0.286 4 G C 0.681 175.462 174.900 -0.197 0.000 1.177 4 G CA -0.628 44.456 45.100 -0.027 0.000 0.870 4 G HN 0.758 nan 8.290 nan 0.000 0.528 5 R N 0.203 120.600 120.500 -0.171 0.000 2.082 5 R HA -0.141 4.201 4.340 0.003 0.000 0.234 5 R C 2.362 178.587 176.300 -0.124 0.000 1.136 5 R CA 2.271 58.234 56.100 -0.228 0.000 0.935 5 R CB -0.687 29.691 30.300 0.129 0.000 0.842 5 R HN 0.540 nan 8.270 nan 0.000 0.430 6 c N 0.662 119.247 118.600 -0.024 0.000 2.435 6 c HA -0.034 4.538 4.570 0.003 0.000 0.279 6 c C 2.530 176.620 174.090 -0.000 0.000 1.321 6 c CA 0.781 57.111 56.329 0.001 0.000 1.752 6 c CB -0.829 41.691 42.510 0.017 0.000 1.959 6 c HN 0.667 nan 8.230 nan 0.000 0.500 7 E N 0.661 120.866 120.200 0.007 0.000 2.051 7 E HA -0.245 4.106 4.350 0.003 0.000 0.192 7 E C 2.051 178.725 176.600 0.123 0.000 0.991 7 E CA 1.197 57.640 56.400 0.073 0.000 0.799 7 E CB -0.196 29.555 29.700 0.084 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N 0.804 122.045 121.223 0.030 0.000 2.056 8 L HA -0.022 4.319 4.340 0.003 0.000 0.207 8 L C 2.309 179.077 176.870 -0.170 0.000 1.078 8 L CA 2.011 56.716 54.840 -0.226 0.000 0.749 8 L CB -0.664 41.049 42.059 -0.576 0.000 0.901 8 L HN 0.202 nan 8.230 nan 0.000 0.433 9 A N -0.253 122.509 122.820 -0.097 0.000 1.892 9 A HA -0.216 4.106 4.320 0.003 0.000 0.218 9 A C 2.460 180.040 177.584 -0.008 0.000 1.188 9 A CA 2.190 54.213 52.037 -0.022 0.000 0.631 9 A CB -1.287 17.730 19.000 0.029 0.000 0.822 9 A HN 0.579 nan 8.150 nan 0.000 0.447 10 A N -0.422 122.401 122.820 0.006 0.000 1.902 10 A HA 0.189 4.511 4.320 0.003 0.000 0.217 10 A C 2.519 180.118 177.584 0.025 0.000 1.181 10 A CA 2.112 54.161 52.037 0.019 0.000 0.623 10 A CB -1.024 17.993 19.000 0.028 0.000 0.818 10 A HN 1.082 nan 8.150 nan 0.000 0.443 11 A N -0.338 122.504 122.820 0.037 0.000 1.858 11 A HA -0.144 4.178 4.320 0.003 0.000 0.216 11 A C 2.271 179.905 177.584 0.083 0.000 1.190 11 A CA 1.876 53.968 52.037 0.092 0.000 0.617 11 A CB -0.593 18.460 19.000 0.090 0.000 0.827 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -0.831 118.733 119.600 -0.061 0.000 2.159 12 M HA -0.167 4.314 4.480 0.003 0.000 0.263 12 M C 2.264 178.523 176.300 -0.069 0.000 1.063 12 M CA 2.013 57.244 55.300 -0.115 0.000 1.110 12 M CB -0.324 32.173 32.600 -0.172 0.000 1.374 12 M HN 0.505 nan 8.290 nan 0.000 0.411 13 K N 0.509 120.891 120.400 -0.030 0.000 2.057 13 K HA -0.208 4.114 4.320 0.003 0.000 0.206 13 K C 2.120 178.702 176.600 -0.031 0.000 1.050 13 K CA 1.397 57.672 56.287 -0.020 0.000 0.935 13 K CB -0.009 32.494 32.500 0.005 0.000 0.715 13 K HN -0.007 nan 8.250 nan 0.000 0.439 14 R N 0.424 120.906 120.500 -0.029 0.000 2.120 14 R HA -0.095 4.247 4.340 0.003 0.000 0.234 14 R C 1.324 177.518 176.300 -0.176 0.000 1.123 14 R CA 1.652 57.697 56.100 -0.090 0.000 0.975 14 R CB -0.469 29.772 30.300 -0.098 0.000 0.866 14 R HN 0.390 nan 8.270 nan 0.000 0.446 15 H N -0.674 118.324 119.070 -0.120 0.000 2.566 15 H HA 0.185 4.741 4.556 0.001 0.000 0.280 15 H C 0.431 175.637 175.328 -0.204 0.000 1.042 15 H CA 0.721 56.672 56.048 -0.161 0.000 1.168 15 H CB 0.032 29.673 29.762 -0.201 0.000 1.340 15 H HN 0.500 nan 8.280 nan 0.000 0.597 16 G N 1.347 110.094 108.800 -0.088 0.000 2.221 16 G HA2 -0.270 3.692 3.960 0.003 0.000 0.265 16 G HA3 -0.270 3.692 3.960 0.003 0.000 0.265 16 G C 0.968 175.775 174.900 -0.155 0.000 1.041 16 G CA 0.363 45.411 45.100 -0.086 0.000 0.807 16 G HN 0.449 nan 8.290 nan 0.000 0.502 17 L N -0.641 120.423 121.223 -0.266 0.000 2.477 17 L HA 0.180 4.522 4.340 0.003 0.000 0.220 17 L C 1.294 178.082 176.870 -0.138 0.000 1.106 17 L CA 0.114 54.648 54.840 -0.511 0.000 0.851 17 L CB 0.087 41.546 42.059 -1.000 0.000 0.994 17 L HN 0.252 nan 8.230 nan 0.000 0.462 18 D N 1.453 121.858 120.400 0.008 0.000 2.389 18 D HA -0.059 4.583 4.640 0.003 0.000 0.263 18 D C 0.387 176.795 176.300 0.181 0.000 1.255 18 D CA 0.483 54.565 54.000 0.137 0.000 0.914 18 D CB 0.110 40.966 40.800 0.094 0.000 1.116 18 D HN 0.046 nan 8.370 nan 0.000 0.502 19 N N 2.620 121.483 118.700 0.271 0.000 2.776 19 N HA -0.300 4.442 4.740 0.003 0.000 0.250 19 N C -0.906 174.747 175.510 0.239 0.000 1.112 19 N CA 0.304 53.491 53.050 0.228 0.000 0.733 19 N CB -1.874 36.689 38.487 0.127 0.000 1.097 19 N HN 0.534 nan 8.380 nan 0.000 0.558 20 Y N 2.329 122.765 120.300 0.227 0.000 2.537 20 Y HA 0.116 4.667 4.550 0.002 0.000 0.339 20 Y C 1.090 177.168 175.900 0.296 0.000 1.066 20 Y CA 0.096 58.302 58.100 0.177 0.000 1.357 20 Y CB 0.459 38.950 38.460 0.051 0.000 1.175 20 Y HN 0.056 nan 8.280 nan 0.000 0.525 21 R N 4.294 124.610 120.500 -0.307 0.000 3.516 21 R HA -0.214 4.127 4.340 0.003 0.000 0.271 21 R C 1.004 177.286 176.300 -0.030 0.000 1.098 21 R CA 0.981 56.977 56.100 -0.173 0.000 0.732 21 R CB -2.213 27.995 30.300 -0.154 0.000 1.152 21 R HN 1.436 nan 8.270 nan 0.000 0.455 22 G N -1.886 106.896 108.800 -0.031 0.000 2.176 22 G HA2 -0.365 3.596 3.960 0.003 0.000 0.253 22 G HA3 -0.365 3.596 3.960 0.003 0.000 0.253 22 G C -0.286 174.509 174.900 -0.175 0.000 0.979 22 G CA 0.352 45.372 45.100 -0.133 0.000 0.641 22 G HN 0.363 nan 8.290 nan 0.000 0.530 23 Y N 2.435 122.839 120.300 0.172 0.000 2.385 23 Y HA 0.544 5.094 4.550 0.001 0.000 0.341 23 Y C 1.170 177.240 175.900 0.283 0.000 0.965 23 Y CA -0.383 57.815 58.100 0.163 0.000 1.180 23 Y CB 1.184 39.663 38.460 0.032 0.000 1.139 23 Y HN 0.383 nan 8.280 nan 0.000 0.502 24 S N 2.398 118.284 115.700 0.310 0.000 2.566 24 S HA -0.050 4.422 4.470 0.003 0.000 0.280 24 S C 1.248 176.073 174.600 0.374 0.000 1.343 24 S CA -0.711 57.660 58.200 0.283 0.000 1.036 24 S CB 0.723 64.043 63.200 0.199 0.000 0.866 24 S HN 0.776 nan 8.310 nan 0.000 0.526 25 L N 3.237 124.662 121.223 0.336 0.000 2.051 25 L HA 0.005 4.347 4.340 0.003 0.000 0.214 25 L C 2.455 179.521 176.870 0.328 0.000 1.076 25 L CA 2.572 57.625 54.840 0.355 0.000 0.758 25 L CB -1.572 40.609 42.059 0.204 0.000 0.890 25 L HN 1.013 nan 8.230 nan 0.000 0.433 26 G N -0.811 108.149 108.800 0.267 0.000 2.469 26 G HA2 -0.346 3.616 3.960 0.003 0.000 0.220 26 G HA3 -0.346 3.616 3.960 0.003 0.000 0.220 26 G C 1.496 176.528 174.900 0.220 0.000 1.136 26 G CA 0.947 46.214 45.100 0.279 0.000 0.759 26 G HN 0.521 nan 8.290 nan 0.000 0.562 27 N N 0.279 119.078 118.700 0.166 0.000 2.120 27 N HA -0.126 4.615 4.740 0.003 0.000 0.188 27 N C 1.998 177.387 175.510 -0.202 0.000 1.024 27 N CA 1.416 54.494 53.050 0.046 0.000 0.852 27 N CB -0.318 38.123 38.487 -0.076 0.000 1.003 27 N HN 0.608 nan 8.380 nan 0.000 0.424 28 W N 1.152 122.411 121.300 -0.069 0.000 2.388 28 W HA -0.016 4.645 4.660 0.002 0.000 0.294 28 W C 2.368 178.773 176.519 -0.189 0.000 1.212 28 W CA 0.029 57.240 57.345 -0.223 0.000 1.271 28 W CB -0.813 28.515 29.460 -0.221 0.000 1.126 28 W HN -0.193 nan 8.180 nan 0.000 0.535 29 V N -0.324 119.656 119.914 0.111 0.000 2.358 29 V HA -0.328 3.794 4.120 0.003 0.000 0.246 29 V C 2.219 178.227 176.094 -0.143 0.000 1.047 29 V CA 1.769 64.114 62.300 0.075 0.000 1.035 29 V CB -1.242 30.693 31.823 0.186 0.000 0.658 29 V HN 0.429 nan 8.190 nan 0.000 0.452 30 c N 0.460 118.846 118.600 -0.356 0.000 2.429 30 c HA -0.119 4.452 4.570 0.003 0.000 0.277 30 c C 3.096 176.991 174.090 -0.325 0.000 1.262 30 c CA 0.930 56.796 56.329 -0.772 0.000 1.733 30 c CB -1.216 40.990 42.510 -0.506 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.386 123.115 122.820 -0.152 0.000 1.902 31 A HA 0.072 4.393 4.320 0.003 0.000 0.217 31 A C 2.491 179.950 177.584 -0.209 0.000 1.181 31 A CA 2.336 54.289 52.037 -0.140 0.000 0.623 31 A CB -1.222 17.546 19.000 -0.387 0.000 0.818 31 A HN 0.869 nan 8.150 nan 0.000 0.443 32 A N -0.074 122.620 122.820 -0.211 0.000 1.933 32 A HA -0.160 4.162 4.320 0.003 0.000 0.218 32 A C 2.057 179.468 177.584 -0.288 0.000 1.175 32 A CA 2.428 54.380 52.037 -0.143 0.000 0.628 32 A CB -0.419 18.597 19.000 0.027 0.000 0.814 32 A HN 0.505 nan 8.150 nan 0.000 0.444 33 K N -0.447 119.599 120.400 -0.590 0.000 2.009 33 K HA -0.109 4.213 4.320 0.003 0.000 0.210 33 K C 1.321 177.413 176.600 -0.847 0.000 1.049 33 K CA 1.991 57.562 56.287 -1.192 0.000 0.929 33 K CB -0.706 30.834 32.500 -1.600 0.000 0.714 33 K HN 0.357 nan 8.250 nan 0.000 0.440 34 F N 1.119 120.834 119.950 -0.392 0.000 2.456 34 F HA 0.095 4.624 4.527 0.004 0.000 0.298 34 F C 2.131 177.849 175.800 -0.137 0.000 1.104 34 F CA 0.657 58.522 58.000 -0.225 0.000 1.435 34 F CB 0.041 38.933 39.000 -0.180 0.000 1.078 34 F HN 0.105 nan 8.300 nan 0.000 0.546 35 E N -0.393 119.806 120.200 -0.002 0.000 2.086 35 E HA -0.052 4.300 4.350 0.003 0.000 0.190 35 E C 2.028 178.624 176.600 -0.006 0.000 0.975 35 E CA 1.591 58.008 56.400 0.029 0.000 0.813 35 E CB -0.206 29.508 29.700 0.024 0.000 0.768 35 E HN 0.396 nan 8.360 nan 0.000 0.457 36 S N -0.826 114.833 115.700 -0.068 0.000 2.728 36 S HA 0.090 4.562 4.470 0.003 0.000 0.257 36 S C 0.465 175.007 174.600 -0.096 0.000 1.060 36 S CA 0.263 58.436 58.200 -0.046 0.000 1.126 36 S CB 0.314 63.516 63.200 0.004 0.000 1.099 36 S HN 0.097 nan 8.310 nan 0.000 0.617 37 N N 0.949 119.495 118.700 -0.256 0.000 2.783 37 N HA -0.204 4.537 4.740 0.003 0.000 0.247 37 N C -0.419 174.962 175.510 -0.215 0.000 1.089 37 N CA 0.825 53.639 53.050 -0.394 0.000 0.690 37 N CB -2.458 35.903 38.487 -0.209 0.000 0.991 37 N HN 0.508 nan 8.380 nan 0.000 0.552 38 F N -3.757 116.161 119.950 -0.053 0.000 2.953 38 F HA -0.283 4.251 4.527 0.011 0.000 0.292 38 F C 0.793 176.653 175.800 0.100 0.000 0.747 38 F CA 0.930 58.940 58.000 0.017 0.000 1.222 38 F CB -2.206 36.837 39.000 0.072 0.000 1.457 38 F HN 0.538 nan 8.300 nan 0.000 0.383 39 N N 0.785 119.608 118.700 0.204 0.000 2.439 39 N HA 0.353 5.095 4.740 0.003 0.000 0.249 39 N C 1.074 176.672 175.510 0.147 0.000 1.003 39 N CA 0.542 53.690 53.050 0.164 0.000 0.942 39 N CB 1.085 39.629 38.487 0.095 0.000 1.115 39 N HN 0.188 nan 8.380 nan 0.000 0.505 40 T N 0.765 115.428 114.554 0.181 0.000 3.007 40 T HA -0.121 4.231 4.350 0.003 0.000 0.270 40 T C 0.876 175.647 174.700 0.117 0.000 1.107 40 T CA 1.128 63.320 62.100 0.152 0.000 1.118 40 T CB -0.153 68.829 68.868 0.190 0.000 0.889 40 T HN 0.616 nan 8.240 nan 0.000 0.506 41 Q N 0.759 120.620 119.800 0.101 0.000 2.280 41 Q HA 0.490 4.832 4.340 0.003 0.000 0.201 41 Q C 0.728 176.778 176.000 0.083 0.000 0.890 41 Q CA -0.291 55.567 55.803 0.092 0.000 0.947 41 Q CB 0.293 29.073 28.738 0.071 0.000 1.081 41 Q HN 0.669 nan 8.270 nan 0.000 0.502 42 A N 1.967 124.832 122.820 0.075 0.000 2.511 42 A HA 0.262 4.583 4.320 0.003 0.000 0.242 42 A C 0.398 177.999 177.584 0.028 0.000 1.069 42 A CA 0.425 52.489 52.037 0.046 0.000 0.763 42 A CB 0.078 19.102 19.000 0.040 0.000 1.001 42 A HN 0.232 nan 8.150 nan 0.000 0.498 43 T N -0.068 114.472 114.554 -0.023 0.000 2.971 43 T HA 0.575 4.926 4.350 0.003 0.000 0.304 43 T C -1.028 173.596 174.700 -0.127 0.000 1.038 43 T CA -0.825 61.196 62.100 -0.133 0.000 1.007 43 T CB 1.328 70.110 68.868 -0.142 0.000 1.055 43 T HN 0.673 nan 8.240 nan 0.000 0.451 44 N N 1.344 119.943 118.700 -0.170 0.000 2.480 44 N HA 0.318 5.060 4.740 0.003 0.000 0.289 44 N C -0.713 174.725 175.510 -0.120 0.000 1.073 44 N CA -0.709 52.280 53.050 -0.102 0.000 0.885 44 N CB 1.892 40.352 38.487 -0.047 0.000 1.421 44 N HN 0.761 nan 8.380 nan 0.000 0.503 45 R N 3.337 123.782 120.500 -0.092 0.000 2.370 45 R HA 0.219 4.561 4.340 0.003 0.000 0.309 45 R C -0.499 175.778 176.300 -0.037 0.000 1.059 45 R CA -0.279 55.778 56.100 -0.071 0.000 0.981 45 R CB 0.117 30.388 30.300 -0.048 0.000 0.972 45 R HN 0.585 nan 8.270 nan 0.000 0.437 46 N N 2.041 120.725 118.700 -0.026 0.000 2.408 46 N HA 0.042 4.783 4.740 0.003 0.000 0.260 46 N C 0.629 176.136 175.510 -0.005 0.000 1.242 46 N CA -0.208 52.839 53.050 -0.005 0.000 0.959 46 N CB 1.018 39.511 38.487 0.009 0.000 1.201 46 N HN 0.523 nan 8.380 nan 0.000 0.511 47 T N 0.228 114.783 114.554 0.001 0.000 2.777 47 T HA -0.163 4.189 4.350 0.003 0.000 0.266 47 T C 0.898 175.595 174.700 -0.004 0.000 1.040 47 T CA 1.588 63.688 62.100 -0.001 0.000 1.141 47 T CB -0.394 68.476 68.868 0.004 0.000 0.868 47 T HN 0.675 nan 8.240 nan 0.000 0.444 48 D N 0.520 120.918 120.400 -0.004 0.000 2.392 48 D HA 0.170 4.811 4.640 0.003 0.000 0.228 48 D C 1.482 177.768 176.300 -0.023 0.000 1.003 48 D CA 0.900 54.892 54.000 -0.014 0.000 0.917 48 D CB -0.623 40.168 40.800 -0.015 0.000 0.890 48 D HN 0.483 nan 8.370 nan 0.000 0.532 49 G N -0.522 108.268 108.800 -0.016 0.000 2.232 49 G HA2 -0.280 3.681 3.960 0.003 0.000 0.226 49 G HA3 -0.280 3.681 3.960 0.003 0.000 0.226 49 G C 0.527 175.420 174.900 -0.012 0.000 0.996 49 G CA 0.247 45.337 45.100 -0.017 0.000 0.626 49 G HN 0.840 nan 8.290 nan 0.000 0.509 50 S N -0.245 115.447 115.700 -0.013 0.000 2.655 50 S HA 0.754 5.225 4.470 0.003 0.000 0.265 50 S C -0.033 174.570 174.600 0.005 0.000 1.240 50 S CA 0.700 58.904 58.200 0.007 0.000 0.986 50 S CB 2.004 65.205 63.200 0.002 0.000 0.985 50 S HN 0.723 nan 8.310 nan 0.000 0.562 51 T N 1.189 115.757 114.554 0.024 0.000 2.893 51 T HA 0.461 4.813 4.350 0.003 0.000 0.293 51 T C -1.630 172.972 174.700 -0.164 0.000 1.027 51 T CA -0.691 61.324 62.100 -0.142 0.000 0.988 51 T CB 1.443 70.118 68.868 -0.321 0.000 1.043 51 T HN 0.607 nan 8.240 nan 0.000 0.461 52 D N 1.583 121.847 120.400 -0.226 0.000 2.198 52 D HA 0.433 5.075 4.640 0.003 0.000 0.245 52 D C -0.908 175.255 176.300 -0.228 0.000 1.079 52 D CA 0.088 54.048 54.000 -0.065 0.000 0.854 52 D CB 0.936 41.746 40.800 0.017 0.000 1.148 52 D HN 0.408 nan 8.370 nan 0.000 0.456 53 Y N 0.239 120.602 120.300 0.106 0.000 2.462 53 Y HA 0.528 5.079 4.550 0.002 0.000 0.346 53 Y C 1.074 177.023 175.900 0.082 0.000 0.976 53 Y CA -0.503 57.648 58.100 0.085 0.000 1.044 53 Y CB 2.227 40.735 38.460 0.079 0.000 1.230 53 Y HN 0.625 nan 8.280 nan 0.000 0.455 54 G N 1.671 110.606 108.800 0.224 0.000 2.760 54 G HA2 -0.277 3.684 3.960 0.003 0.000 0.246 54 G HA3 -0.277 3.684 3.960 0.003 0.000 0.246 54 G C 0.495 175.452 174.900 0.096 0.000 1.359 54 G CA -0.169 45.018 45.100 0.145 0.000 0.861 54 G HN 0.888 nan 8.290 nan 0.000 0.541 55 I N -0.324 120.282 120.570 0.061 0.000 2.567 55 I HA 0.020 4.191 4.170 0.003 0.000 0.257 55 I C 1.843 177.949 176.117 -0.019 0.000 1.184 55 I CA 1.358 62.672 61.300 0.023 0.000 1.451 55 I CB -0.146 37.838 38.000 -0.027 0.000 1.089 55 I HN 0.371 nan 8.210 nan 0.000 0.441 56 L N 0.419 121.642 121.223 -0.000 0.000 3.014 56 L HA 0.189 4.530 4.340 0.003 0.000 0.263 56 L C -0.023 176.964 176.870 0.194 0.000 1.207 56 L CA -0.202 54.623 54.840 -0.026 0.000 1.017 56 L CB 0.246 42.238 42.059 -0.111 0.000 1.360 56 L HN 0.178 nan 8.230 nan 0.000 0.560 57 Q N 1.362 121.263 119.800 0.168 0.000 2.437 57 Q HA -0.184 4.158 4.340 0.003 0.000 0.354 57 Q C -0.222 175.943 176.000 0.275 0.000 1.402 57 Q CA 1.055 56.977 55.803 0.198 0.000 1.020 57 Q CB -1.532 27.307 28.738 0.167 0.000 1.220 57 Q HN 0.503 nan 8.270 nan 0.000 0.368 58 I N 1.312 122.053 120.570 0.284 0.000 2.416 58 I HA 0.071 4.243 4.170 0.003 0.000 0.288 58 I C 1.247 177.581 176.117 0.360 0.000 1.051 58 I CA -0.139 61.332 61.300 0.285 0.000 1.375 58 I CB 0.610 38.744 38.000 0.224 0.000 1.407 58 I HN 0.187 nan 8.210 nan 0.000 0.516 59 N N 4.213 123.159 118.700 0.409 0.000 2.520 59 N HA 0.004 4.745 4.740 0.003 0.000 0.273 59 N C 0.935 176.674 175.510 0.381 0.000 1.155 59 N CA -0.022 53.253 53.050 0.374 0.000 0.967 59 N CB 1.364 40.044 38.487 0.322 0.000 1.092 59 N HN 0.687 nan 8.380 nan 0.000 0.457 60 S N 3.089 118.964 115.700 0.292 0.000 2.561 60 S HA -0.041 4.431 4.470 0.003 0.000 0.225 60 S C 1.631 176.247 174.600 0.027 0.000 0.977 60 S CA 0.179 58.501 58.200 0.202 0.000 0.926 60 S CB 0.046 63.405 63.200 0.266 0.000 0.769 60 S HN 0.710 nan 8.310 nan 0.000 0.533 61 R N -0.374 120.099 120.500 -0.046 0.000 2.153 61 R HA 0.119 4.460 4.340 0.003 0.000 0.218 61 R C 1.053 176.997 176.300 -0.594 0.000 1.072 61 R CA 1.400 57.305 56.100 -0.324 0.000 0.990 61 R CB -0.073 30.005 30.300 -0.370 0.000 0.889 61 R HN 0.616 nan 8.270 nan 0.000 0.452 62 W N -3.032 118.089 121.300 -0.299 0.000 3.520 62 W HA 0.238 4.900 4.660 0.002 0.000 0.223 62 W C 1.082 177.199 176.519 -0.671 0.000 1.110 62 W CA -0.729 56.235 57.345 -0.634 0.000 1.552 62 W CB -0.123 28.663 29.460 -1.124 0.000 0.775 62 W HN -0.026 nan 8.180 nan 0.000 0.794 63 W N 0.353 121.788 121.300 0.226 0.000 2.630 63 W HA 0.219 4.882 4.660 0.005 0.000 0.271 63 W C 0.944 177.511 176.519 0.081 0.000 1.244 63 W CA 0.386 57.813 57.345 0.137 0.000 1.353 63 W CB -0.363 29.166 29.460 0.115 0.000 1.080 63 W HN -0.288 nan 8.180 nan 0.000 0.594 64 c N -0.800 117.943 118.600 0.237 0.000 3.236 64 c HA 0.660 5.232 4.570 0.003 0.000 0.312 64 c C -0.687 173.425 174.090 0.037 0.000 1.374 64 c CA -1.387 55.010 56.329 0.114 0.000 1.455 64 c CB 1.039 43.593 42.510 0.073 0.000 1.834 64 c HN 0.171 nan 8.230 nan 0.000 0.460 65 N N 0.748 119.441 118.700 -0.012 0.000 2.444 65 N HA 0.454 5.196 4.740 0.003 0.000 0.262 65 N C -0.021 175.449 175.510 -0.067 0.000 0.974 65 N CA -0.137 52.895 53.050 -0.030 0.000 0.933 65 N CB 0.999 39.471 38.487 -0.024 0.000 1.137 65 N HN 0.831 nan 8.380 nan 0.000 0.498 66 D N 2.301 122.674 120.400 -0.045 0.000 2.402 66 D HA 0.183 4.825 4.640 0.003 0.000 0.216 66 D C 1.073 177.370 176.300 -0.006 0.000 1.128 66 D CA -0.059 53.910 54.000 -0.052 0.000 0.833 66 D CB -0.439 40.381 40.800 0.033 0.000 0.971 66 D HN 0.669 nan 8.370 nan 0.000 0.503 67 G N 1.331 110.124 108.800 -0.012 0.000 2.212 67 G HA2 -0.410 3.552 3.960 0.003 0.000 0.267 67 G HA3 -0.410 3.552 3.960 0.003 0.000 0.267 67 G C 0.957 175.857 174.900 0.001 0.000 1.002 67 G CA 0.672 45.766 45.100 -0.009 0.000 0.729 67 G HN 0.553 nan 8.290 nan 0.000 0.517 68 R N -0.859 119.648 120.500 0.012 0.000 2.541 68 R HA 0.182 4.523 4.340 0.003 0.000 0.332 68 R C -0.192 176.111 176.300 0.005 0.000 0.951 68 R CA 0.617 56.726 56.100 0.015 0.000 1.136 68 R CB 0.714 31.037 30.300 0.039 0.000 1.449 68 R HN 0.255 nan 8.270 nan 0.000 0.531 69 T N 2.069 116.620 114.554 -0.005 0.000 2.801 69 T HA 0.254 4.606 4.350 0.003 0.000 0.306 69 T C -2.138 172.524 174.700 -0.064 0.000 1.020 69 T CA -1.493 60.588 62.100 -0.032 0.000 0.948 69 T CB 1.891 70.742 68.868 -0.029 0.000 0.962 69 T HN -0.033 nan 8.240 nan 0.000 0.465 70 P HA -0.129 nan 4.420 nan 0.000 0.217 70 P C 1.776 179.006 177.300 -0.118 0.000 1.151 70 P CA 0.948 64.001 63.100 -0.079 0.000 0.849 70 P CB 0.083 31.742 31.700 -0.069 0.000 0.787 71 G N -0.982 107.717 108.800 -0.168 0.000 2.404 71 G HA2 -0.162 3.800 3.960 0.003 0.000 0.214 71 G HA3 -0.162 3.800 3.960 0.003 0.000 0.214 71 G C 0.395 175.130 174.900 -0.275 0.000 1.189 71 G CA 0.516 45.462 45.100 -0.258 0.000 0.789 71 G HN 0.390 nan 8.290 nan 0.000 0.533 72 S N 0.313 115.865 115.700 -0.247 0.000 4.647 72 S HA -0.177 4.295 4.470 0.003 0.000 0.513 72 S C 1.557 176.050 174.600 -0.178 0.000 0.750 72 S CA 0.357 58.442 58.200 -0.192 0.000 1.213 72 S CB -0.045 63.095 63.200 -0.100 0.000 2.150 72 S HN 0.434 nan 8.310 nan 0.000 0.337 73 R N 3.693 124.076 120.500 -0.194 0.000 2.265 73 R HA 0.148 4.489 4.340 0.003 0.000 0.194 73 R C 1.016 177.296 176.300 -0.032 0.000 0.931 73 R CA 0.632 56.674 56.100 -0.098 0.000 1.032 73 R CB -1.115 29.174 30.300 -0.018 0.000 0.980 73 R HN 0.959 nan 8.270 nan 0.000 0.497 74 N N 1.557 120.241 118.700 -0.026 0.000 2.686 74 N HA -0.191 4.551 4.740 0.003 0.000 0.261 74 N C 0.479 176.031 175.510 0.071 0.000 1.001 74 N CA -0.262 52.808 53.050 0.033 0.000 0.764 74 N CB -0.546 37.952 38.487 0.017 0.000 0.898 74 N HN 0.198 nan 8.380 nan 0.000 0.544 75 L N -0.912 120.363 121.223 0.086 0.000 2.131 75 L HA -0.197 4.145 4.340 0.003 0.000 0.210 75 L C 2.141 179.148 176.870 0.228 0.000 1.092 75 L CA 1.119 56.043 54.840 0.139 0.000 0.759 75 L CB -0.212 41.895 42.059 0.081 0.000 0.903 75 L HN 0.570 nan 8.230 nan 0.000 0.435 76 c N -0.126 118.643 118.600 0.281 0.000 2.576 76 c HA 0.082 4.654 4.570 0.003 0.000 0.267 76 c C 1.034 175.196 174.090 0.120 0.000 1.364 76 c CA -0.310 56.145 56.329 0.211 0.000 1.723 76 c CB -1.990 40.652 42.510 0.220 0.000 1.778 76 c HN 0.620 nan 8.230 nan 0.000 0.572 77 N N 1.117 119.877 118.700 0.100 0.000 2.714 77 N HA -0.191 4.551 4.740 0.003 0.000 0.253 77 N C -0.617 174.920 175.510 0.044 0.000 1.024 77 N CA 0.644 53.730 53.050 0.059 0.000 0.726 77 N CB -1.085 37.432 38.487 0.051 0.000 0.908 77 N HN 0.769 nan 8.380 nan 0.000 0.542 78 I N -4.589 116.007 120.570 0.042 0.000 2.913 78 I HA 0.659 4.831 4.170 0.003 0.000 0.302 78 I C -2.843 173.270 176.117 -0.006 0.000 1.246 78 I CA -2.451 58.860 61.300 0.018 0.000 1.010 78 I CB 2.614 40.627 38.000 0.022 0.000 1.259 78 I HN -0.287 nan 8.210 nan 0.000 0.434 79 P HA 0.174 nan 4.420 nan 0.000 0.279 79 P C 0.399 177.626 177.300 -0.123 0.000 1.239 79 P CA -0.227 62.833 63.100 -0.068 0.000 0.789 79 P CB 1.515 33.180 31.700 -0.057 0.000 0.933 80 c N 1.445 119.903 118.600 -0.237 0.000 2.419 80 c HA -0.111 4.460 4.570 0.003 0.000 0.283 80 c C 2.935 176.781 174.090 -0.406 0.000 1.373 80 c CA 1.616 57.674 56.329 -0.451 0.000 1.781 80 c CB -1.928 39.942 42.510 -1.067 0.000 1.886 80 c HN 0.713 nan 8.230 nan 0.000 0.520 81 S N 1.937 117.479 115.700 -0.263 0.000 2.419 81 S HA -0.120 4.351 4.470 0.003 0.000 0.235 81 S C 1.888 176.449 174.600 -0.065 0.000 1.019 81 S CA 1.336 59.457 58.200 -0.132 0.000 0.982 81 S CB -0.468 62.687 63.200 -0.074 0.000 0.789 81 S HN 0.647 nan 8.310 nan 0.000 0.490 82 A N 1.378 124.161 122.820 -0.062 0.000 2.121 82 A HA 0.288 4.610 4.320 0.003 0.000 0.218 82 A C 2.016 179.595 177.584 -0.009 0.000 1.154 82 A CA 0.813 52.835 52.037 -0.025 0.000 0.679 82 A CB -0.637 18.351 19.000 -0.021 0.000 0.795 82 A HN 0.597 nan 8.150 nan 0.000 0.458 83 L N -0.922 120.294 121.223 -0.011 0.000 2.592 83 L HA 0.184 4.526 4.340 0.003 0.000 0.227 83 L C 1.121 178.035 176.870 0.072 0.000 1.127 83 L CA 0.065 54.926 54.840 0.034 0.000 0.884 83 L CB -0.022 42.079 42.059 0.070 0.000 1.065 83 L HN 0.318 nan 8.230 nan 0.000 0.457 84 L N -1.473 119.788 121.223 0.063 0.000 2.728 84 L HA 0.179 4.521 4.340 0.003 0.000 0.238 84 L C 1.167 178.079 176.870 0.068 0.000 1.143 84 L CA -0.066 54.828 54.840 0.090 0.000 0.937 84 L CB 0.496 42.618 42.059 0.105 0.000 1.225 84 L HN 0.091 nan 8.230 nan 0.000 0.507 85 S N -0.310 115.421 115.700 0.051 0.000 2.603 85 S HA 0.070 4.542 4.470 0.003 0.000 0.268 85 S C 1.446 176.088 174.600 0.071 0.000 1.317 85 S CA 0.012 58.240 58.200 0.047 0.000 1.012 85 S CB 1.286 64.505 63.200 0.031 0.000 0.926 85 S HN 0.340 nan 8.310 nan 0.000 0.539 86 S N 1.293 117.030 115.700 0.061 0.000 2.522 86 S HA 0.025 4.497 4.470 0.003 0.000 0.227 86 S C 0.311 174.983 174.600 0.120 0.000 0.986 86 S CA 0.091 58.338 58.200 0.078 0.000 0.929 86 S CB -0.260 62.939 63.200 -0.002 0.000 0.769 86 S HN 0.751 nan 8.310 nan 0.000 0.529 87 D N 2.273 122.721 120.400 0.080 0.000 2.380 87 D HA 0.183 4.824 4.640 0.003 0.000 0.230 87 D C 1.053 177.367 176.300 0.023 0.000 1.154 87 D CA -0.689 53.354 54.000 0.072 0.000 0.859 87 D CB 0.735 41.566 40.800 0.051 0.000 1.045 87 D HN 0.459 nan 8.370 nan 0.000 0.495 88 I N 0.978 121.525 120.570 -0.038 0.000 3.444 88 I HA -0.041 4.131 4.170 0.003 0.000 0.287 88 I C 1.208 177.133 176.117 -0.321 0.000 1.302 88 I CA -0.076 61.104 61.300 -0.201 0.000 1.368 88 I CB -0.233 37.557 38.000 -0.350 0.000 1.048 88 I HN 0.074 nan 8.210 nan 0.000 0.487 89 T N 1.987 116.413 114.554 -0.213 0.000 2.624 89 T HA -0.246 4.105 4.350 0.003 0.000 0.268 89 T C 2.154 176.800 174.700 -0.091 0.000 1.041 89 T CA 2.215 64.255 62.100 -0.099 0.000 1.159 89 T CB -0.312 68.608 68.868 0.086 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.434 90 A N 1.025 123.810 122.820 -0.059 0.000 1.902 90 A HA -0.090 4.231 4.320 0.003 0.000 0.217 90 A C 2.651 180.198 177.584 -0.061 0.000 1.181 90 A CA 2.022 54.035 52.037 -0.041 0.000 0.623 90 A CB -0.918 18.072 19.000 -0.018 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.562 115.088 115.700 -0.083 0.000 2.368 91 S HA -0.125 4.347 4.470 0.003 0.000 0.225 91 S C 1.925 176.439 174.600 -0.143 0.000 1.030 91 S CA 1.425 59.576 58.200 -0.082 0.000 0.999 91 S CB -0.423 62.724 63.200 -0.087 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.842 122.614 119.914 -0.235 0.000 2.295 92 V HA -0.178 3.944 4.120 0.003 0.000 0.246 92 V C 2.109 178.044 176.094 -0.266 0.000 1.049 92 V CA 1.651 63.761 62.300 -0.318 0.000 1.024 92 V CB -0.846 30.742 31.823 -0.392 0.000 0.648 92 V HN 0.406 nan 8.190 nan 0.000 0.447 93 N N -0.550 118.047 118.700 -0.171 0.000 2.104 93 N HA -0.191 4.550 4.740 0.003 0.000 0.190 93 N C 1.833 177.282 175.510 -0.101 0.000 1.024 93 N CA 1.792 54.766 53.050 -0.126 0.000 0.853 93 N CB -0.930 37.521 38.487 -0.059 0.000 1.008 93 N HN 0.568 nan 8.380 nan 0.000 0.424 94 c N 0.694 119.249 118.600 -0.074 0.000 2.466 94 c HA 0.173 4.744 4.570 0.003 0.000 0.278 94 c C 2.737 176.761 174.090 -0.109 0.000 1.288 94 c CA 0.914 57.212 56.329 -0.051 0.000 1.722 94 c CB -1.233 41.274 42.510 -0.005 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.377 123.155 122.820 -0.070 0.000 1.940 95 A HA -0.202 4.120 4.320 0.003 0.000 0.219 95 A C 2.205 179.803 177.584 0.023 0.000 1.176 95 A CA 1.905 53.994 52.037 0.088 0.000 0.631 95 A CB -0.595 18.433 19.000 0.048 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.508 119.767 120.400 -0.209 0.000 2.057 96 K HA -0.164 4.157 4.320 0.003 0.000 0.207 96 K C 2.216 178.837 176.600 0.035 0.000 1.049 96 K CA 1.658 57.783 56.287 -0.269 0.000 0.931 96 K CB -0.139 32.011 32.500 -0.583 0.000 0.714 96 K HN 0.522 nan 8.250 nan 0.000 0.440 97 K N 1.272 121.663 120.400 -0.015 0.000 2.057 97 K HA -0.099 4.223 4.320 0.003 0.000 0.206 97 K C 2.021 178.599 176.600 -0.038 0.000 1.050 97 K CA 1.028 57.336 56.287 0.034 0.000 0.935 97 K CB -0.026 32.509 32.500 0.058 0.000 0.715 97 K HN 0.025 nan 8.250 nan 0.000 0.439 98 I N 0.426 120.827 120.570 -0.283 0.000 2.127 98 I HA -0.282 3.890 4.170 0.003 0.000 0.241 98 I C 2.271 178.243 176.117 -0.241 0.000 1.075 98 I CA 1.122 62.056 61.300 -0.610 0.000 1.334 98 I CB -0.307 37.062 38.000 -1.052 0.000 1.040 98 I HN 0.061 nan 8.210 nan 0.000 0.405 99 V N -0.043 119.862 119.914 -0.016 0.000 2.867 99 V HA -0.210 3.911 4.120 0.003 0.000 0.260 99 V C 2.147 178.341 176.094 0.167 0.000 1.099 99 V CA 1.957 64.329 62.300 0.121 0.000 1.122 99 V CB -0.176 31.888 31.823 0.402 0.000 0.708 99 V HN 0.370 nan 8.190 nan 0.000 0.490 100 S N -0.395 115.405 115.700 0.166 0.000 2.607 100 S HA 0.010 4.482 4.470 0.003 0.000 0.224 100 S C 0.602 175.254 174.600 0.088 0.000 0.969 100 S CA 0.333 58.620 58.200 0.145 0.000 0.927 100 S CB -0.270 63.026 63.200 0.160 0.000 0.772 100 S HN 0.843 nan 8.310 nan 0.000 0.533 101 D N -0.029 120.409 120.400 0.064 0.000 2.387 101 D HA 0.431 5.072 4.640 0.003 0.000 0.251 101 D C 1.562 177.882 176.300 0.034 0.000 1.141 101 D CA 0.177 54.206 54.000 0.048 0.000 0.987 101 D CB 0.604 41.435 40.800 0.051 0.000 1.116 101 D HN 0.002 nan 8.370 nan 0.000 0.491 102 G N 0.724 109.535 108.800 0.019 0.000 2.450 102 G HA2 -0.319 3.643 3.960 0.003 0.000 0.220 102 G HA3 -0.319 3.643 3.960 0.003 0.000 0.220 102 G C 1.426 176.342 174.900 0.025 0.000 1.130 102 G CA 0.612 45.724 45.100 0.020 0.000 0.760 102 G HN 0.538 nan 8.290 nan 0.000 0.557 103 N N 0.413 119.116 118.700 0.005 0.000 2.494 103 N HA 0.167 4.908 4.740 0.003 0.000 0.182 103 N C 1.671 177.187 175.510 0.011 0.000 1.076 103 N CA 1.191 54.244 53.050 0.004 0.000 0.908 103 N CB -0.126 38.340 38.487 -0.035 0.000 0.967 103 N HN 0.456 nan 8.380 nan 0.000 0.449 104 G N 0.918 109.727 108.800 0.016 0.000 2.594 104 G HA2 -0.378 3.584 3.960 0.003 0.000 0.297 104 G HA3 -0.378 3.584 3.960 0.003 0.000 0.297 104 G C 0.841 175.608 174.900 -0.222 0.000 1.273 104 G CA 0.472 45.587 45.100 0.024 0.000 0.974 104 G HN 0.295 nan 8.290 nan 0.000 0.552 105 M N 1.451 120.703 119.600 -0.579 0.000 2.632 105 M HA -0.013 4.469 4.480 0.003 0.000 0.256 105 M C 2.061 178.138 176.300 -0.372 0.000 1.080 105 M CA 0.790 55.571 55.300 -0.865 0.000 1.084 105 M CB -0.433 30.757 32.600 -2.349 0.000 1.439 105 M HN 0.474 nan 8.290 nan 0.000 0.509 106 N N 0.967 119.625 118.700 -0.070 0.000 2.519 106 N HA -0.079 4.663 4.740 0.003 0.000 0.186 106 N C 1.587 177.120 175.510 0.038 0.000 1.062 106 N CA 1.052 54.220 53.050 0.197 0.000 0.910 106 N CB -0.041 38.554 38.487 0.180 0.000 0.958 106 N HN 0.357 nan 8.380 nan 0.000 0.445 107 A N 0.164 122.866 122.820 -0.196 0.000 2.070 107 A HA -0.107 4.214 4.320 0.003 0.000 0.220 107 A C 0.598 177.933 177.584 -0.416 0.000 1.159 107 A CA 0.561 52.358 52.037 -0.398 0.000 0.656 107 A CB -0.178 18.352 19.000 -0.784 0.000 0.800 107 A HN 0.273 nan 8.150 nan 0.000 0.453 108 W N 0.114 121.401 121.300 -0.022 0.000 2.291 108 W HA 0.396 5.060 4.660 0.007 0.000 0.312 108 W C 0.680 177.264 176.519 0.107 0.000 1.061 108 W CA -1.004 56.356 57.345 0.025 0.000 1.296 108 W CB 0.984 30.426 29.460 -0.030 0.000 1.223 108 W HN -0.029 nan 8.180 nan 0.000 0.421 109 V N 3.806 123.861 119.914 0.235 0.000 2.324 109 V HA -0.356 3.766 4.120 0.003 0.000 0.250 109 V C 2.327 178.506 176.094 0.141 0.000 1.060 109 V CA 2.780 65.174 62.300 0.157 0.000 1.042 109 V CB -1.105 30.780 31.823 0.104 0.000 0.650 109 V HN 0.695 nan 8.190 nan 0.000 0.450 110 A N -1.048 121.875 122.820 0.172 0.000 1.933 110 A HA -0.287 4.035 4.320 0.003 0.000 0.218 110 A C 1.957 179.574 177.584 0.055 0.000 1.175 110 A CA 2.032 54.129 52.037 0.099 0.000 0.628 110 A CB -0.874 18.220 19.000 0.156 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.444 111 W N 0.378 121.670 121.300 -0.013 0.000 2.379 111 W HA -0.110 4.551 4.660 0.001 0.000 0.307 111 W C 2.371 178.848 176.519 -0.070 0.000 1.200 111 W CA 1.766 59.066 57.345 -0.074 0.000 1.297 111 W CB -0.205 29.208 29.460 -0.077 0.000 1.140 111 W HN 0.263 nan 8.180 nan 0.000 0.507 112 R N 0.148 120.708 120.500 0.099 0.000 2.105 112 R HA -0.171 4.171 4.340 0.003 0.000 0.239 112 R C 1.680 177.834 176.300 -0.243 0.000 1.135 112 R CA 2.147 58.186 56.100 -0.102 0.000 0.967 112 R CB -0.561 29.814 30.300 0.125 0.000 0.861 112 R HN 0.393 nan 8.270 nan 0.000 0.442 113 N N -1.174 117.415 118.700 -0.184 0.000 2.388 113 N HA 0.027 4.769 4.740 0.003 0.000 0.176 113 N C 1.017 176.338 175.510 -0.314 0.000 1.062 113 N CA 0.052 52.979 53.050 -0.206 0.000 0.895 113 N CB 0.476 38.885 38.487 -0.130 0.000 1.018 113 N HN 0.020 nan 8.380 nan 0.000 0.456 114 R N -0.528 119.706 120.500 -0.444 0.000 2.394 114 R HA 0.299 4.641 4.340 0.003 0.000 0.220 114 R C 1.077 177.037 176.300 -0.566 0.000 0.887 114 R CA 0.245 55.940 56.100 -0.676 0.000 1.034 114 R CB -0.140 29.323 30.300 -1.395 0.000 1.179 114 R HN 0.232 nan 8.270 nan 0.000 0.561 115 c N 0.652 118.935 118.600 -0.529 0.000 2.341 115 c HA 0.253 4.824 4.570 0.003 0.000 0.372 115 c C 1.246 174.995 174.090 -0.568 0.000 1.430 115 c CA -0.510 55.552 56.329 -0.445 0.000 2.316 115 c CB 0.148 42.414 42.510 -0.407 0.000 2.416 115 c HN 0.255 nan 8.230 nan 0.000 0.583 116 K N 1.174 120.939 120.400 -1.058 0.000 2.511 116 K HA 0.290 4.612 4.320 0.003 0.000 0.280 116 K C 1.125 177.477 176.600 -0.414 0.000 1.008 116 K CA 1.316 57.057 56.287 -0.910 0.000 1.050 116 K CB -0.173 31.622 32.500 -1.174 0.000 0.889 116 K HN 0.703 nan 8.250 nan 0.000 0.484 117 G N 2.289 110.949 108.800 -0.234 0.000 2.176 117 G HA2 -0.288 3.674 3.960 0.003 0.000 0.253 117 G HA3 -0.288 3.674 3.960 0.003 0.000 0.253 117 G C 0.158 175.007 174.900 -0.084 0.000 0.979 117 G CA 0.588 45.609 45.100 -0.131 0.000 0.641 117 G HN 0.885 nan 8.290 nan 0.000 0.530 118 T N -2.431 112.078 114.554 -0.075 0.000 2.919 118 T HA 0.575 4.926 4.350 0.003 0.000 0.282 118 T C -0.299 174.426 174.700 0.043 0.000 1.020 118 T CA 0.257 62.351 62.100 -0.010 0.000 0.994 118 T CB 2.136 71.012 68.868 0.013 0.000 1.180 118 T HN 0.081 nan 8.240 nan 0.000 0.566 119 D N 1.099 121.537 120.400 0.064 0.000 2.551 119 D HA 0.175 4.817 4.640 0.003 0.000 0.223 119 D C 1.633 178.026 176.300 0.155 0.000 1.144 119 D CA -0.326 53.723 54.000 0.080 0.000 1.025 119 D CB -0.329 40.497 40.800 0.043 0.000 1.085 119 D HN 0.525 nan 8.370 nan 0.000 0.506 120 V N 1.167 121.208 119.914 0.211 0.000 2.594 120 V HA -0.200 3.922 4.120 0.003 0.000 0.253 120 V C 1.957 178.271 176.094 0.367 0.000 1.069 120 V CA 1.174 63.695 62.300 0.369 0.000 1.082 120 V CB -0.753 31.242 31.823 0.287 0.000 0.680 120 V HN 0.281 nan 8.190 nan 0.000 0.469 121 Q N 0.851 120.784 119.800 0.221 0.000 2.500 121 Q HA 0.158 4.500 4.340 0.003 0.000 0.213 121 Q C 2.098 178.183 176.000 0.141 0.000 0.974 121 Q CA 1.265 57.178 55.803 0.183 0.000 0.918 121 Q CB -0.686 28.127 28.738 0.125 0.000 0.980 121 Q HN 0.801 nan 8.270 nan 0.000 0.505 122 A N -1.239 121.638 122.820 0.095 0.000 2.015 122 A HA -0.135 4.187 4.320 0.003 0.000 0.219 122 A C 1.372 178.894 177.584 -0.104 0.000 1.163 122 A CA 0.791 52.797 52.037 -0.052 0.000 0.646 122 A CB -0.835 18.068 19.000 -0.161 0.000 0.806 122 A HN 0.600 nan 8.150 nan 0.000 0.448 123 W N 0.247 121.603 121.300 0.094 0.000 2.525 123 W HA 0.024 4.683 4.660 -0.002 0.000 0.259 123 W C 1.715 178.289 176.519 0.092 0.000 1.253 123 W CA 1.059 58.470 57.345 0.110 0.000 1.262 123 W CB -0.127 29.419 29.460 0.143 0.000 1.122 123 W HN 0.533 nan 8.180 nan 0.000 0.607 124 I N -2.508 118.202 120.570 0.232 0.000 4.082 124 I HA 0.313 4.484 4.170 0.003 0.000 0.337 124 I C 1.144 177.314 176.117 0.088 0.000 1.352 124 I CA -0.540 60.855 61.300 0.157 0.000 1.097 124 I CB -0.322 37.768 38.000 0.151 0.000 1.048 124 I HN -0.332 nan 8.210 nan 0.000 0.393 125 R N 2.370 122.906 120.500 0.059 0.000 2.522 125 R HA 0.265 4.607 4.340 0.003 0.000 0.284 125 R C 1.158 177.467 176.300 0.014 0.000 1.032 125 R CA 1.495 57.610 56.100 0.024 0.000 1.049 125 R CB 0.281 30.578 30.300 -0.005 0.000 0.956 125 R HN 0.583 nan 8.270 nan 0.000 0.422 126 G N 2.608 111.417 108.800 0.015 0.000 2.176 126 G HA2 -0.271 3.691 3.960 0.003 0.000 0.253 126 G HA3 -0.271 3.691 3.960 0.003 0.000 0.253 126 G C -0.200 174.711 174.900 0.018 0.000 0.979 126 G CA 0.054 45.160 45.100 0.010 0.000 0.641 126 G HN 0.655 nan 8.290 nan 0.000 0.530 127 c N 1.940 120.557 118.600 0.028 0.000 2.341 127 c HA 0.734 5.306 4.570 0.003 0.000 0.338 127 c C 0.638 174.743 174.090 0.027 0.000 1.257 127 c CA -1.414 54.933 56.329 0.030 0.000 1.883 127 c CB 1.076 43.610 42.510 0.041 0.000 2.334 127 c HN 0.413 nan 8.230 nan 0.000 0.524 128 R N 3.235 123.748 120.500 0.021 0.000 2.248 128 R HA 0.620 4.962 4.340 0.003 0.000 0.328 128 R C -0.510 175.802 176.300 0.020 0.000 1.067 128 R CA 0.217 56.328 56.100 0.018 0.000 0.924 128 R CB -0.101 30.207 30.300 0.013 0.000 1.013 128 R HN 0.697 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.342 4.340 0.003 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.079 42.059 0.033 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502