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 1z55_1_A 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 0.000 176.584 176.600 -0.027 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 2 V N 5.205 125.092 119.914 -0.045 0.000 2.318 2 V HA 0.380 4.493 4.120 -0.012 0.000 0.271 2 V C -0.217 175.888 176.094 0.017 0.000 1.030 2 V CA -0.539 61.801 62.300 0.066 0.000 0.844 2 V CB 0.075 31.943 31.823 0.074 0.000 1.015 2 V HN 0.555 nan 8.190 nan 0.000 0.460 3 F N 2.695 122.666 119.950 0.034 0.000 2.459 3 F HA 0.495 5.024 4.527 0.003 0.000 0.346 3 F C 1.374 177.083 175.800 -0.153 0.000 1.128 3 F CA 0.730 58.681 58.000 -0.082 0.000 1.268 3 F CB 0.748 39.644 39.000 -0.174 0.000 1.161 3 F HN 0.535 nan 8.300 nan 0.000 0.583 4 G N 2.021 110.838 108.800 0.028 0.000 2.476 4 G HA2 0.225 4.178 3.960 -0.012 0.000 0.286 4 G HA3 0.225 4.178 3.960 -0.012 0.000 0.286 4 G C 0.721 175.471 174.900 -0.250 0.000 1.177 4 G CA -0.616 44.456 45.100 -0.047 0.000 0.870 4 G HN 0.779 nan 8.290 nan 0.000 0.528 5 R N -0.025 120.333 120.500 -0.236 0.000 2.082 5 R HA -0.140 4.193 4.340 -0.012 0.000 0.234 5 R C 2.321 178.514 176.300 -0.178 0.000 1.136 5 R CA 2.269 58.186 56.100 -0.304 0.000 0.935 5 R CB -0.666 29.677 30.300 0.070 0.000 0.842 5 R HN 0.531 nan 8.270 nan 0.000 0.430 6 c N 0.530 119.095 118.600 -0.059 0.000 2.450 6 c HA -0.008 4.555 4.570 -0.012 0.000 0.279 6 c C 2.514 176.589 174.090 -0.025 0.000 1.335 6 c CA 0.671 56.985 56.329 -0.024 0.000 1.749 6 c CB -0.733 41.779 42.510 0.003 0.000 1.963 6 c HN 0.663 nan 8.230 nan 0.000 0.501 7 E N 0.691 120.886 120.200 -0.008 0.000 2.077 7 E HA -0.237 4.106 4.350 -0.012 0.000 0.193 7 E C 2.029 178.672 176.600 0.072 0.000 0.989 7 E CA 1.097 57.541 56.400 0.073 0.000 0.800 7 E CB -0.157 29.624 29.700 0.135 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.644 121.820 121.223 -0.078 0.000 2.109 8 L HA 0.033 4.365 4.340 -0.012 0.000 0.207 8 L C 2.233 178.950 176.870 -0.256 0.000 1.086 8 L CA 1.908 56.520 54.840 -0.380 0.000 0.760 8 L CB -0.584 41.102 42.059 -0.622 0.000 0.910 8 L HN 0.177 nan 8.230 nan 0.000 0.437 9 A N -0.337 122.392 122.820 -0.151 0.000 1.902 9 A HA -0.129 4.184 4.320 -0.012 0.000 0.217 9 A C 2.447 180.003 177.584 -0.047 0.000 1.181 9 A CA 1.828 53.825 52.037 -0.066 0.000 0.623 9 A CB -1.131 17.866 19.000 -0.005 0.000 0.818 9 A HN 0.551 nan 8.150 nan 0.000 0.443 10 A N -0.275 122.525 122.820 -0.032 0.000 1.898 10 A HA 0.205 4.518 4.320 -0.012 0.000 0.216 10 A C 2.495 180.075 177.584 -0.008 0.000 1.181 10 A CA 1.969 54.001 52.037 -0.009 0.000 0.620 10 A CB -0.957 18.049 19.000 0.010 0.000 0.819 10 A HN 1.028 nan 8.150 nan 0.000 0.442 11 A N -0.493 122.315 122.820 -0.020 0.000 1.902 11 A HA -0.101 4.212 4.320 -0.012 0.000 0.217 11 A C 2.261 179.858 177.584 0.021 0.000 1.181 11 A CA 1.786 53.833 52.037 0.017 0.000 0.623 11 A CB -0.525 18.432 19.000 -0.072 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.942 118.585 119.600 -0.121 0.000 2.132 12 M HA -0.128 4.345 4.480 -0.012 0.000 0.263 12 M C 2.280 178.516 176.300 -0.106 0.000 1.065 12 M CA 1.924 57.123 55.300 -0.168 0.000 1.122 12 M CB -0.295 32.171 32.600 -0.223 0.000 1.365 12 M HN 0.460 nan 8.290 nan 0.000 0.411 13 K N 0.560 120.923 120.400 -0.062 0.000 2.057 13 K HA -0.198 4.114 4.320 -0.012 0.000 0.207 13 K C 2.163 178.736 176.600 -0.046 0.000 1.049 13 K CA 1.444 57.707 56.287 -0.041 0.000 0.931 13 K CB -0.107 32.385 32.500 -0.013 0.000 0.714 13 K HN 0.162 nan 8.250 nan 0.000 0.440 14 R N -0.319 120.157 120.500 -0.040 0.000 2.120 14 R HA -0.137 4.195 4.340 -0.012 0.000 0.234 14 R C 1.214 177.400 176.300 -0.189 0.000 1.123 14 R CA 1.706 57.746 56.100 -0.101 0.000 0.975 14 R CB -0.148 30.085 30.300 -0.112 0.000 0.866 14 R HN 0.375 nan 8.270 nan 0.000 0.446 15 H N -1.436 117.551 119.070 -0.138 0.000 2.543 15 H HA 0.182 4.730 4.556 -0.014 0.000 0.269 15 H C 0.832 176.036 175.328 -0.207 0.000 1.005 15 H CA 0.812 56.758 56.048 -0.170 0.000 1.146 15 H CB 0.636 30.272 29.762 -0.210 0.000 1.353 15 H HN 0.546 nan 8.280 nan 0.000 0.595 16 G N 0.265 109.005 108.800 -0.100 0.000 2.137 16 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.237 16 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.237 16 G C 0.903 175.708 174.900 -0.157 0.000 1.002 16 G CA 0.386 45.426 45.100 -0.099 0.000 0.702 16 G HN 0.450 nan 8.290 nan 0.000 0.515 17 L N -0.171 120.889 121.223 -0.272 0.000 2.446 17 L HA 0.167 4.500 4.340 -0.012 0.000 0.219 17 L C 1.288 178.067 176.870 -0.151 0.000 1.116 17 L CA 0.316 54.862 54.840 -0.490 0.000 0.844 17 L CB 0.014 41.493 42.059 -0.967 0.000 0.970 17 L HN 0.255 nan 8.230 nan 0.000 0.457 18 D N 1.250 121.646 120.400 -0.006 0.000 2.363 18 D HA -0.026 4.607 4.640 -0.012 0.000 0.263 18 D C 0.463 176.871 176.300 0.180 0.000 1.258 18 D CA 0.602 54.679 54.000 0.130 0.000 0.907 18 D CB -0.095 40.755 40.800 0.083 0.000 1.107 18 D HN 0.180 nan 8.370 nan 0.000 0.495 19 N N 1.767 120.629 118.700 0.271 0.000 2.878 19 N HA -0.312 4.421 4.740 -0.012 0.000 0.247 19 N C -0.746 174.908 175.510 0.241 0.000 1.021 19 N CA 0.056 53.238 53.050 0.220 0.000 0.873 19 N CB -1.363 37.195 38.487 0.119 0.000 1.128 19 N HN 0.473 nan 8.380 nan 0.000 0.571 20 Y N 2.500 122.933 120.300 0.222 0.000 2.650 20 Y HA 0.005 4.549 4.550 -0.011 0.000 0.331 20 Y C 1.100 177.183 175.900 0.305 0.000 1.165 20 Y CA 0.533 58.745 58.100 0.185 0.000 1.473 20 Y CB 0.303 38.808 38.460 0.074 0.000 1.224 20 Y HN 0.020 nan 8.280 nan 0.000 0.533 21 R N 3.892 124.222 120.500 -0.284 0.000 3.758 21 R HA -0.210 4.123 4.340 -0.012 0.000 0.299 21 R C 1.034 177.299 176.300 -0.057 0.000 1.182 21 R CA 0.991 57.009 56.100 -0.137 0.000 0.809 21 R CB -2.159 28.157 30.300 0.027 0.000 1.249 21 R HN 1.440 nan 8.270 nan 0.000 0.497 22 G N -1.524 107.239 108.800 -0.061 0.000 2.179 22 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G C -0.206 174.563 174.900 -0.218 0.000 0.977 22 G CA 0.476 45.478 45.100 -0.163 0.000 0.641 22 G HN 0.358 nan 8.290 nan 0.000 0.533 23 Y N 2.592 122.958 120.300 0.108 0.000 2.404 23 Y HA 0.520 5.063 4.550 -0.012 0.000 0.344 23 Y C 1.286 177.302 175.900 0.194 0.000 0.970 23 Y CA -0.301 57.836 58.100 0.061 0.000 1.180 23 Y CB 0.985 39.341 38.460 -0.174 0.000 1.138 23 Y HN 0.380 nan 8.280 nan 0.000 0.510 24 S N 2.776 118.622 115.700 0.243 0.000 2.576 24 S HA 0.000 4.463 4.470 -0.012 0.000 0.272 24 S C 1.348 176.141 174.600 0.322 0.000 1.352 24 S CA -0.664 57.681 58.200 0.241 0.000 1.021 24 S CB 0.668 63.969 63.200 0.167 0.000 0.887 24 S HN 0.885 nan 8.310 nan 0.000 0.542 25 L N 1.900 123.307 121.223 0.307 0.000 2.043 25 L HA -0.120 4.212 4.340 -0.012 0.000 0.212 25 L C 2.699 179.737 176.870 0.280 0.000 1.075 25 L CA 1.944 56.981 54.840 0.329 0.000 0.752 25 L CB -1.363 40.809 42.059 0.189 0.000 0.891 25 L HN 1.058 nan 8.230 nan 0.000 0.432 26 G N -0.656 108.284 108.800 0.232 0.000 2.485 26 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.221 26 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.221 26 G C 1.352 176.366 174.900 0.190 0.000 1.115 26 G CA 0.843 46.096 45.100 0.255 0.000 0.751 26 G HN 0.423 nan 8.290 nan 0.000 0.567 27 N N 0.040 118.818 118.700 0.130 0.000 2.142 27 N HA -0.093 4.640 4.740 -0.012 0.000 0.186 27 N C 1.989 177.366 175.510 -0.222 0.000 1.023 27 N CA 1.139 54.203 53.050 0.023 0.000 0.852 27 N CB -0.266 38.182 38.487 -0.065 0.000 0.998 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.223 122.465 121.300 -0.097 0.000 2.388 28 W HA -0.026 4.627 4.660 -0.012 0.000 0.294 28 W C 2.309 178.691 176.519 -0.229 0.000 1.212 28 W CA 0.074 57.271 57.345 -0.247 0.000 1.271 28 W CB -0.713 28.609 29.460 -0.230 0.000 1.126 28 W HN -0.192 nan 8.180 nan 0.000 0.535 29 V N -0.475 119.473 119.914 0.056 0.000 2.427 29 V HA -0.312 3.800 4.120 -0.012 0.000 0.248 29 V C 2.167 178.085 176.094 -0.293 0.000 1.051 29 V CA 1.682 63.977 62.300 -0.008 0.000 1.048 29 V CB -1.122 30.760 31.823 0.100 0.000 0.666 29 V HN 0.429 nan 8.190 nan 0.000 0.456 30 c N 0.463 118.731 118.600 -0.553 0.000 2.453 30 c HA -0.072 4.491 4.570 -0.012 0.000 0.277 30 c C 3.101 176.866 174.090 -0.542 0.000 1.262 30 c CA 0.874 56.568 56.329 -1.057 0.000 1.718 30 c CB -1.157 40.939 42.510 -0.690 0.000 2.031 30 c HN 0.574 nan 8.230 nan 0.000 0.480 31 A N 0.467 123.138 122.820 -0.248 0.000 1.877 31 A HA 0.068 4.381 4.320 -0.012 0.000 0.216 31 A C 2.487 179.930 177.584 -0.236 0.000 1.186 31 A CA 2.356 54.288 52.037 -0.174 0.000 0.620 31 A CB -1.227 17.551 19.000 -0.371 0.000 0.822 31 A HN 0.862 nan 8.150 nan 0.000 0.443 32 A N -0.100 122.576 122.820 -0.240 0.000 1.902 32 A HA -0.159 4.154 4.320 -0.012 0.000 0.217 32 A C 2.062 179.445 177.584 -0.334 0.000 1.181 32 A CA 2.417 54.362 52.037 -0.154 0.000 0.623 32 A CB -0.434 18.581 19.000 0.025 0.000 0.818 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 K N -0.305 119.681 120.400 -0.690 0.000 2.009 33 K HA -0.106 4.207 4.320 -0.012 0.000 0.210 33 K C 1.373 177.437 176.600 -0.894 0.000 1.049 33 K CA 2.077 57.552 56.287 -1.353 0.000 0.929 33 K CB -0.688 30.789 32.500 -1.705 0.000 0.714 33 K HN 0.464 nan 8.250 nan 0.000 0.440 34 F N 0.478 120.199 119.950 -0.381 0.000 2.615 34 F HA 0.084 4.605 4.527 -0.010 0.000 0.297 34 F C 2.128 177.851 175.800 -0.128 0.000 1.124 34 F CA 0.118 57.990 58.000 -0.213 0.000 1.451 34 F CB 0.214 39.118 39.000 -0.161 0.000 1.103 34 F HN 0.060 nan 8.300 nan 0.000 0.569 35 E N -0.086 120.120 120.200 0.010 0.000 2.086 35 E HA -0.066 4.277 4.350 -0.012 0.000 0.190 35 E C 1.879 178.490 176.600 0.018 0.000 0.975 35 E CA 1.513 57.943 56.400 0.051 0.000 0.813 35 E CB -0.088 29.650 29.700 0.064 0.000 0.768 35 E HN 0.364 nan 8.360 nan 0.000 0.457 36 S N -0.845 114.828 115.700 -0.045 0.000 2.817 36 S HA 0.096 4.558 4.470 -0.012 0.000 0.262 36 S C 0.390 174.947 174.600 -0.071 0.000 1.051 36 S CA 0.180 58.366 58.200 -0.023 0.000 1.185 36 S CB 0.148 63.364 63.200 0.027 0.000 1.152 36 S HN 0.105 nan 8.310 nan 0.000 0.653 37 N N 1.265 119.827 118.700 -0.229 0.000 2.740 37 N HA -0.224 4.509 4.740 -0.012 0.000 0.248 37 N C -0.474 174.923 175.510 -0.189 0.000 1.062 37 N CA 0.849 53.688 53.050 -0.352 0.000 0.704 37 N CB -2.378 36.021 38.487 -0.147 0.000 0.968 37 N HN 0.541 nan 8.380 nan 0.000 0.547 38 F N -3.835 116.100 119.950 -0.025 0.000 3.034 38 F HA -0.274 4.245 4.527 -0.012 0.000 0.286 38 F C 0.758 176.626 175.800 0.115 0.000 0.804 38 F CA 0.774 58.797 58.000 0.039 0.000 1.161 38 F CB -2.082 36.963 39.000 0.076 0.000 1.317 38 F HN 0.455 nan 8.300 nan 0.000 0.453 39 N N 0.761 119.591 118.700 0.216 0.000 2.437 39 N HA 0.282 5.015 4.740 -0.012 0.000 0.259 39 N C 1.178 176.782 175.510 0.157 0.000 0.983 39 N CA 0.558 53.709 53.050 0.169 0.000 0.937 39 N CB 1.257 39.804 38.487 0.100 0.000 1.122 39 N HN 0.200 nan 8.380 nan 0.000 0.499 40 T N 0.616 115.280 114.554 0.183 0.000 3.007 40 T HA -0.107 4.235 4.350 -0.012 0.000 0.270 40 T C 0.946 175.718 174.700 0.121 0.000 1.107 40 T CA 1.159 63.353 62.100 0.158 0.000 1.118 40 T CB -0.041 68.934 68.868 0.180 0.000 0.889 40 T HN 0.567 nan 8.240 nan 0.000 0.506 41 Q N 0.806 120.667 119.800 0.102 0.000 2.320 41 Q HA 0.464 4.797 4.340 -0.012 0.000 0.201 41 Q C 0.747 176.793 176.000 0.077 0.000 0.910 41 Q CA -0.229 55.628 55.803 0.089 0.000 0.946 41 Q CB 0.195 28.974 28.738 0.068 0.000 1.062 41 Q HN 0.680 nan 8.270 nan 0.000 0.503 42 A N 1.920 124.783 122.820 0.072 0.000 2.520 42 A HA 0.284 4.597 4.320 -0.012 0.000 0.245 42 A C 0.402 177.993 177.584 0.012 0.000 1.072 42 A CA 0.267 52.329 52.037 0.042 0.000 0.761 42 A CB 0.114 19.139 19.000 0.042 0.000 1.004 42 A HN 0.227 nan 8.150 nan 0.000 0.499 43 T N 0.501 115.030 114.554 -0.042 0.000 2.912 43 T HA 0.698 5.040 4.350 -0.012 0.000 0.299 43 T C -0.977 173.643 174.700 -0.133 0.000 1.052 43 T CA -1.062 60.940 62.100 -0.164 0.000 0.996 43 T CB 1.548 70.297 68.868 -0.198 0.000 1.070 43 T HN 0.561 nan 8.240 nan 0.000 0.465 44 N N 1.069 119.663 118.700 -0.177 0.000 2.425 44 N HA 0.380 5.113 4.740 -0.012 0.000 0.289 44 N C -1.307 174.138 175.510 -0.109 0.000 1.074 44 N CA -0.727 52.264 53.050 -0.098 0.000 0.905 44 N CB 2.886 41.347 38.487 -0.043 0.000 1.586 44 N HN 0.555 nan 8.380 nan 0.000 0.490 45 R N 1.234 121.691 120.500 -0.072 0.000 2.357 45 R HA 0.334 4.666 4.340 -0.012 0.000 0.296 45 R C -0.374 175.914 176.300 -0.020 0.000 1.052 45 R CA -0.060 56.010 56.100 -0.050 0.000 0.988 45 R CB 0.253 30.533 30.300 -0.034 0.000 1.025 45 R HN 0.567 nan 8.270 nan 0.000 0.469 46 N N -0.330 118.367 118.700 -0.006 0.000 2.476 46 N HA 0.153 4.886 4.740 -0.012 0.000 0.276 46 N C 0.567 176.082 175.510 0.008 0.000 1.204 46 N CA -0.164 52.892 53.050 0.011 0.000 0.974 46 N CB 1.302 39.807 38.487 0.030 0.000 1.204 46 N HN 0.731 nan 8.380 nan 0.000 0.543 47 T N -2.604 111.957 114.554 0.012 0.000 2.833 47 T HA -0.189 4.153 4.350 -0.012 0.000 0.269 47 T C 1.107 175.808 174.700 0.003 0.000 1.054 47 T CA 1.292 63.396 62.100 0.007 0.000 1.135 47 T CB -0.358 68.516 68.868 0.010 0.000 0.869 47 T HN 0.681 nan 8.240 nan 0.000 0.466 48 D N 1.232 121.635 120.400 0.004 0.000 2.363 48 D HA 0.194 4.827 4.640 -0.012 0.000 0.226 48 D C 1.676 177.964 176.300 -0.019 0.000 1.020 48 D CA 0.717 54.712 54.000 -0.009 0.000 0.892 48 D CB -0.776 40.018 40.800 -0.011 0.000 0.900 48 D HN 0.664 nan 8.370 nan 0.000 0.531 49 G N -0.031 108.763 108.800 -0.010 0.000 2.213 49 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.236 49 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.236 49 G C 0.476 175.375 174.900 -0.002 0.000 0.991 49 G CA 0.382 45.476 45.100 -0.010 0.000 0.629 49 G HN 0.815 nan 8.290 nan 0.000 0.517 50 S N -0.287 115.412 115.700 -0.000 0.000 2.624 50 S HA 0.734 5.197 4.470 -0.012 0.000 0.263 50 S C -0.018 174.605 174.600 0.039 0.000 1.287 50 S CA 0.739 58.954 58.200 0.025 0.000 0.990 50 S CB 1.994 65.206 63.200 0.021 0.000 0.950 50 S HN 0.737 nan 8.310 nan 0.000 0.561 51 T N 1.223 115.826 114.554 0.082 0.000 2.912 51 T HA 0.468 4.811 4.350 -0.012 0.000 0.299 51 T C -1.647 173.025 174.700 -0.048 0.000 1.052 51 T CA -0.706 61.364 62.100 -0.049 0.000 0.996 51 T CB 1.473 70.241 68.868 -0.166 0.000 1.070 51 T HN 0.624 nan 8.240 nan 0.000 0.465 52 D N 1.467 121.766 120.400 -0.169 0.000 2.177 52 D HA 0.464 5.096 4.640 -0.012 0.000 0.247 52 D C -0.899 175.265 176.300 -0.226 0.000 1.063 52 D CA 0.032 54.016 54.000 -0.027 0.000 0.867 52 D CB 1.089 41.911 40.800 0.037 0.000 1.168 52 D HN 0.430 nan 8.370 nan 0.000 0.445 53 Y N 0.049 120.413 120.300 0.107 0.000 2.462 53 Y HA 0.514 5.056 4.550 -0.014 0.000 0.346 53 Y C 1.084 177.038 175.900 0.090 0.000 0.976 53 Y CA -0.529 57.625 58.100 0.090 0.000 1.044 53 Y CB 2.269 40.779 38.460 0.083 0.000 1.230 53 Y HN 0.633 nan 8.280 nan 0.000 0.455 54 G N 1.597 110.531 108.800 0.224 0.000 2.741 54 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.222 54 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.222 54 G C 0.424 175.394 174.900 0.116 0.000 1.364 54 G CA -0.008 45.186 45.100 0.158 0.000 0.866 54 G HN 0.806 nan 8.290 nan 0.000 0.555 55 I N -0.186 120.437 120.570 0.089 0.000 2.248 55 I HA -0.035 4.127 4.170 -0.012 0.000 0.248 55 I C 2.129 178.265 176.117 0.032 0.000 1.107 55 I CA 2.046 63.380 61.300 0.058 0.000 1.373 55 I CB -0.149 37.855 38.000 0.006 0.000 1.055 55 I HN 0.414 nan 8.210 nan 0.000 0.418 56 L N 0.440 121.698 121.223 0.059 0.000 2.769 56 L HA 0.214 4.547 4.340 -0.012 0.000 0.240 56 L C 0.138 177.191 176.870 0.305 0.000 1.163 56 L CA -0.154 54.739 54.840 0.089 0.000 0.962 56 L CB -0.080 42.005 42.059 0.043 0.000 1.258 56 L HN 0.167 nan 8.230 nan 0.000 0.513 57 Q N 1.156 121.089 119.800 0.221 0.000 2.431 57 Q HA -0.191 4.142 4.340 -0.012 0.000 0.344 57 Q C -0.125 176.036 176.000 0.268 0.000 1.384 57 Q CA 0.982 56.920 55.803 0.225 0.000 0.984 57 Q CB -1.585 27.271 28.738 0.196 0.000 1.204 57 Q HN 0.514 nan 8.270 nan 0.000 0.392 58 I N 1.091 121.826 120.570 0.275 0.000 2.496 58 I HA 0.048 4.211 4.170 -0.012 0.000 0.285 58 I C 1.286 177.606 176.117 0.338 0.000 1.080 58 I CA -0.009 61.436 61.300 0.242 0.000 1.404 58 I CB 0.526 38.642 38.000 0.194 0.000 1.403 58 I HN 0.164 nan 8.210 nan 0.000 0.539 59 N N 3.864 122.797 118.700 0.387 0.000 2.514 59 N HA 0.016 4.749 4.740 -0.012 0.000 0.277 59 N C 0.937 176.700 175.510 0.421 0.000 1.126 59 N CA -0.060 53.235 53.050 0.409 0.000 0.978 59 N CB 1.377 40.107 38.487 0.404 0.000 1.106 59 N HN 0.696 nan 8.380 nan 0.000 0.461 60 S N 3.100 118.992 115.700 0.320 0.000 2.522 60 S HA -0.085 4.378 4.470 -0.012 0.000 0.227 60 S C 1.687 176.307 174.600 0.034 0.000 0.986 60 S CA 0.206 58.528 58.200 0.203 0.000 0.929 60 S CB 0.070 63.416 63.200 0.244 0.000 0.769 60 S HN 0.649 nan 8.310 nan 0.000 0.529 61 R N 0.720 121.201 120.500 -0.031 0.000 2.115 61 R HA 0.002 4.334 4.340 -0.012 0.000 0.230 61 R C 0.834 176.746 176.300 -0.646 0.000 1.111 61 R CA 1.757 57.615 56.100 -0.403 0.000 0.976 61 R CB -0.487 29.480 30.300 -0.555 0.000 0.870 61 R HN 0.676 nan 8.270 nan 0.000 0.445 62 W N -3.739 117.386 121.300 -0.291 0.000 2.974 62 W HA 0.324 4.977 4.660 -0.013 0.000 0.250 62 W C 1.081 177.149 176.519 -0.753 0.000 1.074 62 W CA -0.759 56.199 57.345 -0.645 0.000 1.410 62 W CB -0.497 28.320 29.460 -1.071 0.000 0.846 62 W HN -0.025 nan 8.180 nan 0.000 0.680 63 W N 0.742 122.174 121.300 0.219 0.000 2.808 63 W HA 0.312 4.964 4.660 -0.012 0.000 0.266 63 W C 0.823 177.379 176.519 0.061 0.000 1.247 63 W CA 0.244 57.662 57.345 0.121 0.000 1.440 63 W CB -0.208 29.312 29.460 0.100 0.000 1.040 63 W HN -0.259 nan 8.180 nan 0.000 0.606 64 c N -0.703 118.018 118.600 0.202 0.000 3.171 64 c HA 0.675 5.238 4.570 -0.012 0.000 0.308 64 c C -0.641 173.450 174.090 0.003 0.000 1.334 64 c CA -1.370 55.006 56.329 0.078 0.000 1.473 64 c CB 1.025 43.551 42.510 0.026 0.000 1.866 64 c HN 0.153 nan 8.230 nan 0.000 0.465 65 N N 0.841 119.519 118.700 -0.038 0.000 2.419 65 N HA 0.503 5.236 4.740 -0.012 0.000 0.277 65 N C -0.063 175.395 175.510 -0.087 0.000 1.006 65 N CA -0.084 52.937 53.050 -0.050 0.000 0.923 65 N CB 1.051 39.516 38.487 -0.037 0.000 1.140 65 N HN 0.861 nan 8.380 nan 0.000 0.488 66 D N 2.061 122.424 120.400 -0.063 0.000 2.503 66 D HA 0.195 4.828 4.640 -0.012 0.000 0.218 66 D C 1.037 177.333 176.300 -0.006 0.000 1.183 66 D CA 0.079 54.044 54.000 -0.059 0.000 0.827 66 D CB -0.399 40.393 40.800 -0.014 0.000 1.034 66 D HN 0.692 nan 8.370 nan 0.000 0.510 67 G N 2.189 110.980 108.800 -0.014 0.000 2.175 67 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.265 67 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.265 67 G C 0.863 175.763 174.900 0.000 0.000 0.979 67 G CA 0.669 45.764 45.100 -0.008 0.000 0.663 67 G HN 0.674 nan 8.290 nan 0.000 0.533 68 R N -1.202 119.305 120.500 0.011 0.000 2.592 68 R HA 0.381 4.714 4.340 -0.012 0.000 0.439 68 R C -0.355 175.946 176.300 0.003 0.000 0.995 68 R CA 0.253 56.360 56.100 0.011 0.000 1.141 68 R CB 0.008 30.325 30.300 0.029 0.000 1.495 68 R HN 0.146 nan 8.270 nan 0.000 0.579 69 T N 2.918 117.464 114.554 -0.012 0.000 3.253 69 T HA 0.330 4.672 4.350 -0.012 0.000 0.391 69 T C -2.626 172.032 174.700 -0.070 0.000 1.527 69 T CA -1.512 60.565 62.100 -0.038 0.000 1.268 69 T CB 1.453 70.298 68.868 -0.037 0.000 1.126 69 T HN 0.020 nan 8.240 nan 0.000 0.620 70 P HA 0.147 nan 4.420 nan 0.000 0.260 70 P C 1.071 178.308 177.300 -0.105 0.000 1.172 70 P CA 0.990 64.046 63.100 -0.072 0.000 0.760 70 P CB 0.192 31.858 31.700 -0.058 0.000 0.773 71 G N 2.154 110.892 108.800 -0.103 0.000 2.249 71 G HA2 -0.211 3.741 3.960 -0.012 0.000 0.273 71 G HA3 -0.211 3.741 3.960 -0.012 0.000 0.273 71 G C 0.276 175.058 174.900 -0.196 0.000 1.036 71 G CA 0.309 45.331 45.100 -0.130 0.000 0.824 71 G HN 0.758 nan 8.290 nan 0.000 0.504 72 S N -1.122 114.463 115.700 -0.191 0.000 2.690 72 S HA 0.879 5.342 4.470 -0.012 0.000 0.291 72 S C 0.289 174.765 174.600 -0.207 0.000 1.138 72 S CA -1.023 57.018 58.200 -0.264 0.000 1.013 72 S CB 2.409 65.476 63.200 -0.222 0.000 1.053 72 S HN 0.385 nan 8.310 nan 0.000 0.539 73 R N 0.858 121.214 120.500 -0.240 0.000 2.643 73 R HA 0.442 4.775 4.340 -0.012 0.000 0.272 73 R C -0.717 175.520 176.300 -0.106 0.000 0.995 73 R CA -0.624 55.386 56.100 -0.151 0.000 1.032 73 R CB 0.827 31.043 30.300 -0.140 0.000 1.126 73 R HN 0.807 nan 8.270 nan 0.000 0.505 74 N N 2.430 121.096 118.700 -0.057 0.000 2.757 74 N HA 0.081 4.814 4.740 -0.012 0.000 0.296 74 N C 0.349 175.878 175.510 0.031 0.000 1.874 74 N CA -0.065 52.982 53.050 -0.004 0.000 0.885 74 N CB 0.203 38.687 38.487 -0.004 0.000 1.242 74 N HN 0.342 nan 8.380 nan 0.000 0.488 75 L N -0.172 121.064 121.223 0.021 0.000 2.127 75 L HA -0.094 4.239 4.340 -0.012 0.000 0.211 75 L C 1.889 178.884 176.870 0.207 0.000 1.089 75 L CA 1.269 56.161 54.840 0.086 0.000 0.757 75 L CB -0.528 41.521 42.059 -0.018 0.000 0.899 75 L HN 0.495 nan 8.230 nan 0.000 0.434 76 c N -1.096 117.660 118.600 0.260 0.000 2.618 76 c HA 0.192 4.755 4.570 -0.012 0.000 0.264 76 c C 1.290 175.446 174.090 0.110 0.000 1.334 76 c CA -0.308 56.145 56.329 0.205 0.000 1.731 76 c CB -1.734 40.910 42.510 0.222 0.000 1.852 76 c HN 0.779 nan 8.230 nan 0.000 0.566 77 N N 0.533 119.284 118.700 0.086 0.000 2.696 77 N HA -0.203 4.530 4.740 -0.012 0.000 0.256 77 N C -0.788 174.742 175.510 0.033 0.000 1.031 77 N CA 0.682 53.760 53.050 0.047 0.000 0.730 77 N CB -1.129 37.383 38.487 0.042 0.000 0.894 77 N HN 0.706 nan 8.380 nan 0.000 0.544 78 I N -0.850 119.737 120.570 0.028 0.000 2.908 78 I HA 0.498 4.661 4.170 -0.012 0.000 0.300 78 I C -2.570 173.536 176.117 -0.018 0.000 1.385 78 I CA -2.242 59.063 61.300 0.008 0.000 1.004 78 I CB 2.147 40.156 38.000 0.014 0.000 1.309 78 I HN -0.124 nan 8.210 nan 0.000 0.449 79 P HA 0.218 nan 4.420 nan 0.000 0.275 79 P C 0.177 177.396 177.300 -0.134 0.000 1.227 79 P CA -0.377 62.676 63.100 -0.077 0.000 0.781 79 P CB 0.739 32.403 31.700 -0.060 0.000 0.906 80 c N 0.980 119.425 118.600 -0.259 0.000 2.411 80 c HA -0.145 4.418 4.570 -0.012 0.000 0.279 80 c C 2.671 176.521 174.090 -0.400 0.000 1.288 80 c CA 1.777 57.807 56.329 -0.498 0.000 1.764 80 c CB -1.800 39.985 42.510 -1.209 0.000 1.974 80 c HN 0.684 nan 8.230 nan 0.000 0.498 81 S N 1.962 117.510 115.700 -0.252 0.000 2.419 81 S HA -0.128 4.334 4.470 -0.012 0.000 0.235 81 S C 1.896 176.474 174.600 -0.036 0.000 1.019 81 S CA 1.352 59.497 58.200 -0.091 0.000 0.982 81 S CB -0.503 62.671 63.200 -0.043 0.000 0.789 81 S HN 0.661 nan 8.310 nan 0.000 0.490 82 A N 1.661 124.452 122.820 -0.049 0.000 2.067 82 A HA 0.241 4.554 4.320 -0.012 0.000 0.219 82 A C 2.069 179.654 177.584 0.000 0.000 1.158 82 A CA 0.953 52.980 52.037 -0.017 0.000 0.661 82 A CB -0.704 18.284 19.000 -0.020 0.000 0.801 82 A HN 0.588 nan 8.150 nan 0.000 0.452 83 L N -0.750 120.474 121.223 0.002 0.000 2.599 83 L HA 0.110 4.442 4.340 -0.012 0.000 0.230 83 L C 1.169 178.090 176.870 0.085 0.000 1.141 83 L CA 0.129 54.995 54.840 0.044 0.000 0.877 83 L CB -0.141 41.963 42.059 0.075 0.000 1.009 83 L HN 0.335 nan 8.230 nan 0.000 0.447 84 L N -1.694 119.579 121.223 0.082 0.000 2.693 84 L HA 0.173 4.506 4.340 -0.012 0.000 0.235 84 L C 1.246 178.163 176.870 0.078 0.000 1.127 84 L CA -0.148 54.754 54.840 0.104 0.000 0.914 84 L CB 0.367 42.501 42.059 0.125 0.000 1.193 84 L HN 0.082 nan 8.230 nan 0.000 0.502 85 S N -0.058 115.677 115.700 0.059 0.000 2.584 85 S HA 0.009 4.472 4.470 -0.012 0.000 0.270 85 S C 1.549 176.193 174.600 0.073 0.000 1.346 85 S CA 0.168 58.398 58.200 0.051 0.000 1.018 85 S CB 1.125 64.345 63.200 0.034 0.000 0.899 85 S HN 0.387 nan 8.310 nan 0.000 0.542 86 S N 1.566 117.303 115.700 0.060 0.000 2.453 86 S HA -0.031 4.432 4.470 -0.012 0.000 0.231 86 S C 0.495 175.174 174.600 0.132 0.000 1.005 86 S CA 0.399 58.642 58.200 0.071 0.000 0.949 86 S CB -0.296 62.903 63.200 -0.002 0.000 0.774 86 S HN 0.793 nan 8.310 nan 0.000 0.510 87 D N 2.000 122.451 120.400 0.086 0.000 2.316 87 D HA 0.178 4.811 4.640 -0.012 0.000 0.245 87 D C 1.083 177.392 176.300 0.015 0.000 1.171 87 D CA -0.506 53.538 54.000 0.073 0.000 0.856 87 D CB 0.941 41.771 40.800 0.050 0.000 1.090 87 D HN 0.458 nan 8.370 nan 0.000 0.476 88 I N 1.019 121.552 120.570 -0.062 0.000 3.564 88 I HA -0.040 4.123 4.170 -0.012 0.000 0.294 88 I C 1.278 177.200 176.117 -0.325 0.000 1.289 88 I CA -0.151 61.027 61.300 -0.203 0.000 1.325 88 I CB -0.213 37.583 38.000 -0.340 0.000 1.039 88 I HN 0.093 nan 8.210 nan 0.000 0.474 89 T N 2.027 116.409 114.554 -0.286 0.000 2.653 89 T HA -0.251 4.092 4.350 -0.012 0.000 0.268 89 T C 2.163 176.784 174.700 -0.131 0.000 1.035 89 T CA 2.197 64.171 62.100 -0.209 0.000 1.154 89 T CB -0.292 68.593 68.868 0.028 0.000 0.862 89 T HN 0.663 nan 8.240 nan 0.000 0.441 90 A N 1.145 123.916 122.820 -0.081 0.000 1.877 90 A HA -0.097 4.216 4.320 -0.012 0.000 0.216 90 A C 2.647 180.191 177.584 -0.068 0.000 1.186 90 A CA 2.034 54.040 52.037 -0.052 0.000 0.620 90 A CB -0.914 18.072 19.000 -0.023 0.000 0.822 90 A HN 0.447 nan 8.150 nan 0.000 0.443 91 S N -0.483 115.166 115.700 -0.085 0.000 2.368 91 S HA -0.132 4.331 4.470 -0.012 0.000 0.225 91 S C 1.920 176.435 174.600 -0.142 0.000 1.030 91 S CA 1.441 59.595 58.200 -0.078 0.000 0.999 91 S CB -0.484 62.672 63.200 -0.074 0.000 0.844 91 S HN 0.343 nan 8.310 nan 0.000 0.459 92 V N 2.749 122.521 119.914 -0.237 0.000 2.295 92 V HA -0.234 3.879 4.120 -0.012 0.000 0.246 92 V C 1.937 177.864 176.094 -0.279 0.000 1.049 92 V CA 1.795 63.900 62.300 -0.326 0.000 1.024 92 V CB -0.939 30.644 31.823 -0.401 0.000 0.648 92 V HN 0.524 nan 8.190 nan 0.000 0.447 93 N N -0.941 117.646 118.700 -0.188 0.000 2.166 93 N HA -0.230 4.503 4.740 -0.012 0.000 0.186 93 N C 1.905 177.347 175.510 -0.115 0.000 1.019 93 N CA 1.560 54.524 53.050 -0.143 0.000 0.856 93 N CB -0.270 38.173 38.487 -0.074 0.000 0.993 93 N HN 0.526 nan 8.380 nan 0.000 0.426 94 c N 0.862 119.410 118.600 -0.085 0.000 2.457 94 c HA 0.138 4.701 4.570 -0.012 0.000 0.278 94 c C 2.905 176.917 174.090 -0.131 0.000 1.309 94 c CA 0.749 57.041 56.329 -0.062 0.000 1.735 94 c CB -1.102 41.401 42.510 -0.012 0.000 1.992 94 c HN 0.459 nan 8.230 nan 0.000 0.493 95 A N 0.410 123.175 122.820 -0.091 0.000 1.933 95 A HA -0.186 4.127 4.320 -0.012 0.000 0.218 95 A C 2.191 179.781 177.584 0.010 0.000 1.175 95 A CA 1.811 53.878 52.037 0.050 0.000 0.628 95 A CB -0.579 18.445 19.000 0.039 0.000 0.814 95 A HN 0.758 nan 8.150 nan 0.000 0.444 96 K N -0.510 119.780 120.400 -0.184 0.000 2.097 96 K HA -0.179 4.133 4.320 -0.012 0.000 0.206 96 K C 2.153 178.793 176.600 0.066 0.000 1.049 96 K CA 1.700 57.874 56.287 -0.189 0.000 0.933 96 K CB -0.111 32.068 32.500 -0.536 0.000 0.717 96 K HN 0.472 nan 8.250 nan 0.000 0.442 97 K N 1.381 121.768 120.400 -0.021 0.000 2.057 97 K HA -0.058 4.255 4.320 -0.012 0.000 0.206 97 K C 1.859 178.406 176.600 -0.088 0.000 1.050 97 K CA 0.977 57.274 56.287 0.018 0.000 0.935 97 K CB -0.013 32.519 32.500 0.053 0.000 0.715 97 K HN 0.020 nan 8.250 nan 0.000 0.439 98 I N 0.075 120.412 120.570 -0.387 0.000 2.179 98 I HA -0.242 3.921 4.170 -0.012 0.000 0.242 98 I C 2.177 178.144 176.117 -0.250 0.000 1.088 98 I CA 0.956 61.840 61.300 -0.693 0.000 1.357 98 I CB -0.269 37.074 38.000 -1.096 0.000 1.051 98 I HN 0.052 nan 8.210 nan 0.000 0.409 99 V N -0.045 119.884 119.914 0.025 0.000 2.913 99 V HA -0.189 3.924 4.120 -0.012 0.000 0.260 99 V C 2.100 178.279 176.094 0.141 0.000 1.098 99 V CA 2.024 64.414 62.300 0.151 0.000 1.121 99 V CB -0.122 31.950 31.823 0.415 0.000 0.714 99 V HN 0.380 nan 8.190 nan 0.000 0.487 100 S N -0.489 115.294 115.700 0.138 0.000 2.548 100 S HA -0.035 4.428 4.470 -0.012 0.000 0.215 100 S C 1.504 176.152 174.600 0.081 0.000 0.976 100 S CA 0.593 58.863 58.200 0.118 0.000 0.908 100 S CB -0.129 63.156 63.200 0.142 0.000 0.781 100 S HN 0.721 nan 8.310 nan 0.000 0.519 101 D N 1.636 122.075 120.400 0.065 0.000 2.265 101 D HA -0.069 4.564 4.640 -0.012 0.000 0.208 101 D C 1.545 177.866 176.300 0.036 0.000 0.977 101 D CA 1.548 55.593 54.000 0.076 0.000 0.871 101 D CB -0.225 40.635 40.800 0.099 0.000 0.925 101 D HN 0.511 nan 8.370 nan 0.000 0.485 102 G N -0.690 108.127 108.800 0.028 0.000 2.480 102 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.193 102 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.193 102 G C 0.914 175.824 174.900 0.018 0.000 1.004 102 G CA 0.125 45.238 45.100 0.021 0.000 0.696 102 G HN 0.278 nan 8.290 nan 0.000 0.478 103 N N 1.644 120.344 118.700 -0.001 0.000 2.214 103 N HA 0.361 5.094 4.740 -0.012 0.000 0.214 103 N C 1.551 177.068 175.510 0.012 0.000 1.132 103 N CA 1.288 54.340 53.050 0.003 0.000 0.856 103 N CB 0.997 39.466 38.487 -0.031 0.000 1.020 103 N HN 1.172 nan 8.380 nan 0.000 0.509 104 G N 1.981 110.796 108.800 0.024 0.000 2.574 104 G HA2 -0.350 3.603 3.960 -0.012 0.000 0.282 104 G HA3 -0.350 3.603 3.960 -0.012 0.000 0.282 104 G C 0.808 175.576 174.900 -0.220 0.000 1.257 104 G CA 0.317 45.431 45.100 0.023 0.000 0.956 104 G HN 0.264 nan 8.290 nan 0.000 0.560 105 M N 1.490 120.690 119.600 -0.667 0.000 2.659 105 M HA 0.026 4.498 4.480 -0.012 0.000 0.243 105 M C 1.953 178.066 176.300 -0.311 0.000 1.111 105 M CA 0.473 55.246 55.300 -0.878 0.000 1.070 105 M CB -0.371 30.763 32.600 -2.444 0.000 1.525 105 M HN 0.462 nan 8.290 nan 0.000 0.517 106 N N 1.003 119.672 118.700 -0.050 0.000 2.520 106 N HA -0.061 4.672 4.740 -0.012 0.000 0.185 106 N C 1.589 177.141 175.510 0.070 0.000 1.068 106 N CA 0.934 54.111 53.050 0.212 0.000 0.911 106 N CB 0.023 38.623 38.487 0.187 0.000 0.961 106 N HN 0.357 nan 8.380 nan 0.000 0.446 107 A N 0.104 122.854 122.820 -0.118 0.000 2.067 107 A HA -0.095 4.218 4.320 -0.012 0.000 0.219 107 A C 0.646 178.021 177.584 -0.347 0.000 1.158 107 A CA 0.468 52.307 52.037 -0.330 0.000 0.661 107 A CB -0.173 18.426 19.000 -0.668 0.000 0.801 107 A HN 0.273 nan 8.150 nan 0.000 0.452 108 W N -0.074 121.205 121.300 -0.036 0.000 2.311 108 W HA 0.344 4.997 4.660 -0.012 0.000 0.317 108 W C 1.146 177.729 176.519 0.107 0.000 1.065 108 W CA -0.795 56.563 57.345 0.021 0.000 1.364 108 W CB 1.089 30.536 29.460 -0.022 0.000 1.233 108 W HN 0.048 nan 8.180 nan 0.000 0.409 109 V N 5.096 125.145 119.914 0.226 0.000 2.324 109 V HA -0.332 3.781 4.120 -0.012 0.000 0.250 109 V C 2.041 178.228 176.094 0.155 0.000 1.060 109 V CA 3.104 65.499 62.300 0.159 0.000 1.042 109 V CB -0.410 31.471 31.823 0.097 0.000 0.650 109 V HN 0.609 nan 8.190 nan 0.000 0.450 110 A N -1.332 121.597 122.820 0.181 0.000 1.933 110 A HA -0.265 4.047 4.320 -0.012 0.000 0.218 110 A C 1.934 179.589 177.584 0.119 0.000 1.175 110 A CA 1.944 54.051 52.037 0.117 0.000 0.628 110 A CB -1.062 18.034 19.000 0.159 0.000 0.814 110 A HN 0.886 nan 8.150 nan 0.000 0.444 111 W N 0.760 122.085 121.300 0.042 0.000 2.379 111 W HA -0.144 4.508 4.660 -0.013 0.000 0.307 111 W C 2.356 178.869 176.519 -0.009 0.000 1.200 111 W CA 1.877 59.212 57.345 -0.015 0.000 1.297 111 W CB -0.155 29.267 29.460 -0.062 0.000 1.140 111 W HN 0.226 nan 8.180 nan 0.000 0.507 112 R N -0.125 120.447 120.500 0.120 0.000 2.091 112 R HA -0.165 4.168 4.340 -0.012 0.000 0.238 112 R C 1.733 177.908 176.300 -0.208 0.000 1.136 112 R CA 1.663 57.707 56.100 -0.094 0.000 0.959 112 R CB -0.763 29.606 30.300 0.116 0.000 0.856 112 R HN 0.250 nan 8.270 nan 0.000 0.437 113 N N 0.141 118.763 118.700 -0.130 0.000 2.415 113 N HA -0.017 4.716 4.740 -0.012 0.000 0.176 113 N C 1.167 176.547 175.510 -0.218 0.000 1.042 113 N CA 0.825 53.786 53.050 -0.149 0.000 0.902 113 N CB 0.289 38.716 38.487 -0.100 0.000 0.986 113 N HN 0.271 nan 8.380 nan 0.000 0.447 114 R N -1.489 118.849 120.500 -0.270 0.000 2.469 114 R HA 0.336 4.669 4.340 -0.012 0.000 0.250 114 R C 0.895 177.058 176.300 -0.228 0.000 0.909 114 R CA 0.031 55.926 56.100 -0.341 0.000 1.050 114 R CB 0.495 30.395 30.300 -0.667 0.000 1.256 114 R HN 0.113 nan 8.270 nan 0.000 0.550 115 c N 0.468 118.873 118.600 -0.325 0.000 2.426 115 c HA 0.192 4.754 4.570 -0.012 0.000 0.436 115 c C 0.992 174.763 174.090 -0.532 0.000 1.380 115 c CA -0.458 55.679 56.329 -0.321 0.000 2.446 115 c CB 0.143 42.441 42.510 -0.352 0.000 2.794 115 c HN 0.261 nan 8.230 nan 0.000 0.559 116 K N 1.304 121.071 120.400 -1.055 0.000 2.491 116 K HA 0.284 4.597 4.320 -0.012 0.000 0.279 116 K C 1.147 177.513 176.600 -0.389 0.000 1.026 116 K CA 1.314 57.026 56.287 -0.959 0.000 1.070 116 K CB -0.193 31.621 32.500 -1.143 0.000 0.887 116 K HN 0.685 nan 8.250 nan 0.000 0.481 117 G N 2.456 111.132 108.800 -0.206 0.000 2.184 117 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.264 117 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.264 117 G C 0.177 175.043 174.900 -0.058 0.000 0.975 117 G CA 0.741 45.782 45.100 -0.098 0.000 0.642 117 G HN 0.842 nan 8.290 nan 0.000 0.536 118 T N -2.600 111.926 114.554 -0.047 0.000 2.922 118 T HA 0.562 4.905 4.350 -0.012 0.000 0.281 118 T C -0.155 174.579 174.700 0.058 0.000 1.005 118 T CA 0.195 62.303 62.100 0.012 0.000 0.982 118 T CB 2.055 70.952 68.868 0.048 0.000 1.158 118 T HN 0.094 nan 8.240 nan 0.000 0.566 119 D N 1.014 121.454 120.400 0.066 0.000 2.508 119 D HA 0.174 4.807 4.640 -0.012 0.000 0.224 119 D C 1.548 177.928 176.300 0.133 0.000 1.171 119 D CA -0.408 53.635 54.000 0.070 0.000 1.006 119 D CB -0.249 40.566 40.800 0.026 0.000 1.073 119 D HN 0.518 nan 8.370 nan 0.000 0.513 120 V N 1.185 121.223 119.914 0.207 0.000 2.913 120 V HA -0.211 3.902 4.120 -0.012 0.000 0.260 120 V C 1.770 178.060 176.094 0.325 0.000 1.098 120 V CA 1.100 63.625 62.300 0.375 0.000 1.121 120 V CB -0.751 31.260 31.823 0.315 0.000 0.714 120 V HN 0.402 nan 8.190 nan 0.000 0.487 121 Q N 1.140 121.048 119.800 0.179 0.000 2.226 121 Q HA -0.085 4.248 4.340 -0.012 0.000 0.204 121 Q C 2.452 178.508 176.000 0.092 0.000 0.975 121 Q CA 1.639 57.523 55.803 0.135 0.000 0.866 121 Q CB -0.447 28.341 28.738 0.083 0.000 0.915 121 Q HN 0.792 nan 8.270 nan 0.000 0.440 122 A N 0.180 123.009 122.820 0.016 0.000 2.024 122 A HA -0.172 4.141 4.320 -0.012 0.000 0.220 122 A C 1.272 178.742 177.584 -0.189 0.000 1.164 122 A CA 0.894 52.849 52.037 -0.136 0.000 0.643 122 A CB -0.856 17.982 19.000 -0.270 0.000 0.806 122 A HN 0.524 nan 8.150 nan 0.000 0.451 123 W N -0.038 121.299 121.300 0.062 0.000 2.699 123 W HA 0.121 4.773 4.660 -0.014 0.000 0.249 123 W C 1.547 178.098 176.519 0.054 0.000 1.280 123 W CA 0.793 58.179 57.345 0.068 0.000 1.345 123 W CB -0.105 29.406 29.460 0.086 0.000 1.128 123 W HN 0.504 nan 8.180 nan 0.000 0.642 124 I N -2.680 118.011 120.570 0.201 0.000 4.240 124 I HA 0.354 4.517 4.170 -0.012 0.000 0.331 124 I C 0.649 176.808 176.117 0.070 0.000 1.381 124 I CA -0.605 60.775 61.300 0.132 0.000 1.136 124 I CB -0.313 37.764 38.000 0.129 0.000 1.137 124 I HN -0.356 nan 8.210 nan 0.000 0.411 125 R N 2.192 122.716 120.500 0.041 0.000 2.623 125 R HA 0.293 4.626 4.340 -0.012 0.000 0.271 125 R C 1.346 177.652 176.300 0.010 0.000 1.043 125 R CA 1.209 57.317 56.100 0.013 0.000 1.083 125 R CB 0.321 30.610 30.300 -0.018 0.000 0.974 125 R HN 0.539 nan 8.270 nan 0.000 0.436 126 G N 1.421 110.227 108.800 0.009 0.000 2.245 126 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.264 126 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.264 126 G C 0.235 175.143 174.900 0.013 0.000 0.985 126 G CA 0.165 45.270 45.100 0.008 0.000 0.625 126 G HN 0.651 nan 8.290 nan 0.000 0.536 127 c N 1.265 119.877 118.600 0.020 0.000 2.601 127 c HA 0.571 5.134 4.570 -0.012 0.000 0.409 127 c C 1.200 175.301 174.090 0.018 0.000 1.293 127 c CA -0.538 55.803 56.329 0.021 0.000 2.101 127 c CB 0.692 43.219 42.510 0.028 0.000 2.639 127 c HN 0.556 nan 8.230 nan 0.000 0.592 128 R N 2.746 123.254 120.500 0.014 0.000 2.205 128 R HA 0.572 4.905 4.340 -0.012 0.000 0.342 128 R C -0.932 175.375 176.300 0.012 0.000 1.058 128 R CA -0.165 55.942 56.100 0.012 0.000 0.904 128 R CB -0.050 30.255 30.300 0.008 0.000 1.089 128 R HN 0.720 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502