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 5lyz_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 0.000 176.575 176.600 -0.042 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 2 V N 4.131 124.004 119.914 -0.068 0.000 2.326 2 V HA 0.409 4.523 4.120 -0.010 0.000 0.281 2 V C -0.350 175.744 176.094 -0.001 0.000 1.015 2 V CA -0.652 61.682 62.300 0.056 0.000 0.823 2 V CB 0.380 32.247 31.823 0.073 0.000 1.009 2 V HN 0.559 nan 8.190 nan 0.000 0.436 3 F N 2.423 122.409 119.950 0.060 0.000 2.490 3 F HA 0.514 5.043 4.527 0.004 0.000 0.336 3 F C 1.364 177.092 175.800 -0.120 0.000 1.178 3 F CA 0.740 58.700 58.000 -0.068 0.000 1.301 3 F CB 0.678 39.559 39.000 -0.198 0.000 1.175 3 F HN 0.522 nan 8.300 nan 0.000 0.593 4 G N 1.425 110.241 108.800 0.027 0.000 2.425 4 G HA2 0.302 4.256 3.960 -0.010 0.000 0.302 4 G HA3 0.302 4.256 3.960 -0.010 0.000 0.302 4 G C 0.593 175.298 174.900 -0.326 0.000 1.159 4 G CA -0.636 44.447 45.100 -0.028 0.000 0.865 4 G HN 0.768 nan 8.290 nan 0.000 0.515 5 R N 0.725 121.088 120.500 -0.227 0.000 2.127 5 R HA -0.166 4.168 4.340 -0.010 0.000 0.228 5 R C 2.437 178.642 176.300 -0.158 0.000 1.125 5 R CA 2.345 58.308 56.100 -0.229 0.000 0.904 5 R CB -0.999 29.492 30.300 0.317 0.000 0.831 5 R HN 0.538 nan 8.270 nan 0.000 0.431 6 c N 0.963 119.557 118.600 -0.010 0.000 2.336 6 c HA -0.194 4.370 4.570 -0.010 0.000 0.275 6 c C 2.690 176.763 174.090 -0.027 0.000 1.175 6 c CA 1.677 58.009 56.329 0.004 0.000 1.771 6 c CB -1.171 41.356 42.510 0.028 0.000 2.030 6 c HN 0.747 nan 8.230 nan 0.000 0.442 7 E N -0.275 119.915 120.200 -0.015 0.000 2.114 7 E HA -0.290 4.054 4.350 -0.010 0.000 0.199 7 E C 1.919 178.542 176.600 0.038 0.000 1.008 7 E CA 1.689 58.111 56.400 0.037 0.000 0.810 7 E CB -0.247 29.516 29.700 0.105 0.000 0.739 7 E HN 0.586 nan 8.360 nan 0.000 0.456 8 L N 0.313 121.475 121.223 -0.103 0.000 2.179 8 L HA 0.065 4.399 4.340 -0.010 0.000 0.208 8 L C 2.133 178.828 176.870 -0.292 0.000 1.096 8 L CA 1.861 56.463 54.840 -0.396 0.000 0.779 8 L CB -0.652 41.018 42.059 -0.649 0.000 0.922 8 L HN 0.147 nan 8.230 nan 0.000 0.443 9 A N 0.282 122.994 122.820 -0.180 0.000 1.849 9 A HA -0.196 4.118 4.320 -0.010 0.000 0.217 9 A C 2.515 180.056 177.584 -0.071 0.000 1.202 9 A CA 2.488 54.473 52.037 -0.087 0.000 0.629 9 A CB -1.478 17.512 19.000 -0.017 0.000 0.834 9 A HN 0.600 nan 8.150 nan 0.000 0.447 10 A N -0.273 122.520 122.820 -0.045 0.000 1.859 10 A HA 0.016 4.329 4.320 -0.010 0.000 0.217 10 A C 2.602 180.168 177.584 -0.029 0.000 1.198 10 A CA 3.086 55.110 52.037 -0.023 0.000 0.629 10 A CB -1.417 17.584 19.000 0.001 0.000 0.830 10 A HN 1.375 nan 8.150 nan 0.000 0.446 11 A N -0.696 122.102 122.820 -0.036 0.000 1.884 11 A HA -0.278 4.036 4.320 -0.010 0.000 0.219 11 A C 2.304 179.891 177.584 0.005 0.000 1.197 11 A CA 2.352 54.382 52.037 -0.010 0.000 0.637 11 A CB -0.697 18.221 19.000 -0.137 0.000 0.827 11 A HN 0.575 nan 8.150 nan 0.000 0.450 12 M N -1.369 118.140 119.600 -0.152 0.000 2.267 12 M HA -0.169 4.305 4.480 -0.010 0.000 0.263 12 M C 2.256 178.471 176.300 -0.142 0.000 1.063 12 M CA 1.792 56.968 55.300 -0.208 0.000 1.090 12 M CB -0.275 32.155 32.600 -0.283 0.000 1.392 12 M HN 0.464 nan 8.290 nan 0.000 0.422 13 K N 0.020 120.369 120.400 -0.085 0.000 2.007 13 K HA -0.091 4.223 4.320 -0.010 0.000 0.206 13 K C 2.165 178.730 176.600 -0.059 0.000 1.047 13 K CA 0.861 57.110 56.287 -0.063 0.000 0.937 13 K CB -0.014 32.466 32.500 -0.033 0.000 0.718 13 K HN 0.148 nan 8.250 nan 0.000 0.438 14 R N 0.315 120.785 120.500 -0.051 0.000 2.134 14 R HA -0.187 4.147 4.340 -0.010 0.000 0.248 14 R C 1.514 177.697 176.300 -0.196 0.000 1.143 14 R CA 1.885 57.916 56.100 -0.115 0.000 0.957 14 R CB -0.587 29.640 30.300 -0.121 0.000 0.867 14 R HN 0.410 nan 8.270 nan 0.000 0.441 15 H N -1.371 117.614 119.070 -0.141 0.000 2.566 15 H HA 0.141 4.690 4.556 -0.012 0.000 0.280 15 H C 1.151 176.344 175.328 -0.225 0.000 1.042 15 H CA 0.665 56.607 56.048 -0.177 0.000 1.168 15 H CB 0.085 29.717 29.762 -0.218 0.000 1.340 15 H HN 0.581 nan 8.280 nan 0.000 0.597 16 G N 0.164 108.903 108.800 -0.102 0.000 2.184 16 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.264 16 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.264 16 G C 1.074 175.871 174.900 -0.172 0.000 0.975 16 G CA 0.457 45.485 45.100 -0.120 0.000 0.642 16 G HN 0.475 nan 8.290 nan 0.000 0.536 17 L N 0.342 121.373 121.223 -0.319 0.000 2.395 17 L HA 0.124 4.457 4.340 -0.010 0.000 0.218 17 L C 1.322 178.029 176.870 -0.271 0.000 1.130 17 L CA 0.468 54.978 54.840 -0.551 0.000 0.826 17 L CB -0.159 41.283 42.059 -1.028 0.000 0.941 17 L HN 0.245 nan 8.230 nan 0.000 0.451 18 D N 0.975 121.344 120.400 -0.052 0.000 2.425 18 D HA -0.081 4.553 4.640 -0.010 0.000 0.247 18 D C 0.632 177.051 176.300 0.198 0.000 1.147 18 D CA 0.291 54.358 54.000 0.112 0.000 0.879 18 D CB 0.362 41.201 40.800 0.065 0.000 1.179 18 D HN 0.053 nan 8.370 nan 0.000 0.456 19 N N 2.320 121.192 118.700 0.286 0.000 2.666 19 N HA -0.331 4.403 4.740 -0.010 0.000 0.248 19 N C -0.579 175.075 175.510 0.239 0.000 1.118 19 N CA 0.502 53.696 53.050 0.241 0.000 0.722 19 N CB -1.472 37.089 38.487 0.123 0.000 1.050 19 N HN 0.509 nan 8.380 nan 0.000 0.550 20 Y N 1.793 122.256 120.300 0.272 0.000 2.544 20 Y HA 0.040 4.584 4.550 -0.009 0.000 0.330 20 Y C 1.316 177.420 175.900 0.339 0.000 1.136 20 Y CA 0.165 58.398 58.100 0.221 0.000 1.417 20 Y CB 0.468 38.987 38.460 0.099 0.000 1.229 20 Y HN 0.051 nan 8.280 nan 0.000 0.532 21 R N 3.963 124.183 120.500 -0.466 0.000 3.741 21 R HA -0.203 4.130 4.340 -0.010 0.000 0.292 21 R C 0.911 177.099 176.300 -0.187 0.000 1.176 21 R CA 1.004 56.943 56.100 -0.269 0.000 0.794 21 R CB -2.090 28.160 30.300 -0.082 0.000 1.213 21 R HN 1.473 nan 8.270 nan 0.000 0.494 22 G N -1.036 107.692 108.800 -0.119 0.000 2.176 22 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.252 22 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.252 22 G C -0.416 174.352 174.900 -0.221 0.000 1.024 22 G CA 0.481 45.485 45.100 -0.160 0.000 0.755 22 G HN 0.352 nan 8.290 nan 0.000 0.507 23 Y N 1.091 121.452 120.300 0.101 0.000 2.342 23 Y HA 0.599 5.143 4.550 -0.010 0.000 0.338 23 Y C 0.930 176.938 175.900 0.180 0.000 0.965 23 Y CA -0.539 57.581 58.100 0.034 0.000 1.159 23 Y CB 1.577 39.904 38.460 -0.221 0.000 1.157 23 Y HN 0.304 nan 8.280 nan 0.000 0.486 24 S N 3.866 119.723 115.700 0.261 0.000 2.563 24 S HA -0.020 4.443 4.470 -0.010 0.000 0.284 24 S C 1.473 176.281 174.600 0.347 0.000 1.331 24 S CA -0.486 57.866 58.200 0.253 0.000 1.047 24 S CB 0.476 63.788 63.200 0.187 0.000 0.859 24 S HN 0.933 nan 8.310 nan 0.000 0.514 25 L N 4.026 125.457 121.223 0.346 0.000 2.137 25 L HA -0.079 4.255 4.340 -0.010 0.000 0.213 25 L C 2.357 179.409 176.870 0.304 0.000 1.085 25 L CA 1.947 57.007 54.840 0.365 0.000 0.760 25 L CB -1.108 41.066 42.059 0.191 0.000 0.893 25 L HN 0.996 nan 8.230 nan 0.000 0.434 26 G N -0.858 108.089 108.800 0.245 0.000 2.422 26 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.218 26 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.218 26 G C 1.348 176.361 174.900 0.188 0.000 1.140 26 G CA 0.564 45.812 45.100 0.247 0.000 0.775 26 G HN 0.385 nan 8.290 nan 0.000 0.545 27 N N 0.392 119.178 118.700 0.143 0.000 2.069 27 N HA -0.132 4.602 4.740 -0.010 0.000 0.191 27 N C 2.010 177.424 175.510 -0.160 0.000 1.031 27 N CA 1.356 54.437 53.050 0.051 0.000 0.852 27 N CB -0.317 38.125 38.487 -0.075 0.000 1.018 27 N HN 0.588 nan 8.380 nan 0.000 0.423 28 W N 0.977 122.214 121.300 -0.104 0.000 2.402 28 W HA -0.029 4.625 4.660 -0.010 0.000 0.286 28 W C 2.250 178.638 176.519 -0.218 0.000 1.221 28 W CA -0.002 57.201 57.345 -0.238 0.000 1.257 28 W CB -0.502 28.834 29.460 -0.207 0.000 1.120 28 W HN -0.160 nan 8.180 nan 0.000 0.551 29 V N -0.745 119.211 119.914 0.069 0.000 2.535 29 V HA -0.242 3.872 4.120 -0.010 0.000 0.246 29 V C 2.092 178.071 176.094 -0.192 0.000 1.045 29 V CA 1.572 63.863 62.300 -0.016 0.000 1.058 29 V CB -0.758 31.095 31.823 0.050 0.000 0.689 29 V HN 0.416 nan 8.190 nan 0.000 0.461 30 c N 0.737 119.130 118.600 -0.345 0.000 2.446 30 c HA -0.019 4.545 4.570 -0.010 0.000 0.277 30 c C 3.083 176.975 174.090 -0.330 0.000 1.275 30 c CA 0.881 56.787 56.329 -0.704 0.000 1.727 30 c CB -1.068 41.115 42.510 -0.545 0.000 2.010 30 c HN 0.545 nan 8.230 nan 0.000 0.486 31 A N 0.588 123.320 122.820 -0.147 0.000 1.902 31 A HA 0.103 4.417 4.320 -0.010 0.000 0.217 31 A C 2.483 179.981 177.584 -0.143 0.000 1.181 31 A CA 2.284 54.249 52.037 -0.120 0.000 0.623 31 A CB -1.196 17.590 19.000 -0.356 0.000 0.818 31 A HN 0.924 nan 8.150 nan 0.000 0.443 32 A N -0.184 122.551 122.820 -0.141 0.000 2.014 32 A HA -0.040 4.273 4.320 -0.010 0.000 0.218 32 A C 2.000 179.548 177.584 -0.061 0.000 1.163 32 A CA 2.103 54.108 52.037 -0.053 0.000 0.652 32 A CB -0.342 18.665 19.000 0.011 0.000 0.808 32 A HN 0.577 nan 8.150 nan 0.000 0.449 33 K N -0.312 119.946 120.400 -0.236 0.000 1.973 33 K HA -0.045 4.269 4.320 -0.010 0.000 0.210 33 K C 1.499 177.719 176.600 -0.633 0.000 1.045 33 K CA 1.951 57.756 56.287 -0.803 0.000 0.937 33 K CB -0.750 31.006 32.500 -1.240 0.000 0.721 33 K HN 0.345 nan 8.250 nan 0.000 0.438 34 F N 0.470 120.237 119.950 -0.305 0.000 2.365 34 F HA -0.059 4.463 4.527 -0.008 0.000 0.300 34 F C 2.213 177.955 175.800 -0.097 0.000 1.090 34 F CA 0.643 58.538 58.000 -0.175 0.000 1.408 34 F CB 0.063 38.983 39.000 -0.134 0.000 1.060 34 F HN 0.270 nan 8.300 nan 0.000 0.534 35 E N 0.153 120.398 120.200 0.075 0.000 2.042 35 E HA -0.124 4.220 4.350 -0.010 0.000 0.189 35 E C 2.066 178.701 176.600 0.059 0.000 0.974 35 E CA 1.606 58.056 56.400 0.083 0.000 0.806 35 E CB -0.011 29.732 29.700 0.072 0.000 0.769 35 E HN 0.173 nan 8.360 nan 0.000 0.451 36 S N -1.587 114.124 115.700 0.017 0.000 2.687 36 S HA 0.189 4.653 4.470 -0.010 0.000 0.247 36 S C 0.371 174.966 174.600 -0.009 0.000 1.050 36 S CA 0.301 58.520 58.200 0.032 0.000 1.063 36 S CB 0.225 63.473 63.200 0.080 0.000 1.039 36 S HN 0.202 nan 8.310 nan 0.000 0.580 37 N N 0.696 119.309 118.700 -0.145 0.000 2.776 37 N HA -0.184 4.550 4.740 -0.010 0.000 0.250 37 N C -0.334 175.062 175.510 -0.190 0.000 1.112 37 N CA 0.965 53.826 53.050 -0.315 0.000 0.733 37 N CB -2.035 36.360 38.487 -0.153 0.000 1.097 37 N HN 0.490 nan 8.380 nan 0.000 0.558 38 F N -3.576 116.370 119.950 -0.006 0.000 2.699 38 F HA -0.239 4.281 4.527 -0.011 0.000 0.343 38 F C 0.745 176.632 175.800 0.146 0.000 0.633 38 F CA 0.695 58.741 58.000 0.077 0.000 1.365 38 F CB -2.005 37.044 39.000 0.082 0.000 1.795 38 F HN 0.343 nan 8.300 nan 0.000 0.304 39 N N 1.187 120.042 118.700 0.259 0.000 2.485 39 N HA 0.304 5.038 4.740 -0.010 0.000 0.243 39 N C 1.164 176.776 175.510 0.169 0.000 0.987 39 N CA 0.790 53.948 53.050 0.180 0.000 0.940 39 N CB 1.113 39.662 38.487 0.104 0.000 1.122 39 N HN 0.228 nan 8.380 nan 0.000 0.509 40 T N 0.495 115.165 114.554 0.194 0.000 3.007 40 T HA -0.086 4.258 4.350 -0.010 0.000 0.270 40 T C 1.259 176.038 174.700 0.132 0.000 1.107 40 T CA 1.041 63.243 62.100 0.170 0.000 1.118 40 T CB 0.072 69.062 68.868 0.204 0.000 0.889 40 T HN 0.482 nan 8.240 nan 0.000 0.506 41 Q N 0.803 120.669 119.800 0.110 0.000 2.163 41 Q HA 0.350 4.684 4.340 -0.010 0.000 0.198 41 Q C 1.387 177.446 176.000 0.099 0.000 0.954 41 Q CA 0.248 56.111 55.803 0.099 0.000 0.851 41 Q CB -0.198 28.584 28.738 0.073 0.000 0.928 41 Q HN 0.708 nan 8.270 nan 0.000 0.459 42 A N 1.767 124.637 122.820 0.083 0.000 2.630 42 A HA -0.008 4.306 4.320 -0.010 0.000 0.231 42 A C 0.380 177.991 177.584 0.045 0.000 1.023 42 A CA 1.278 53.349 52.037 0.058 0.000 0.773 42 A CB -0.130 18.906 19.000 0.061 0.000 0.923 42 A HN 0.364 nan 8.150 nan 0.000 0.497 43 T N 0.233 114.779 114.554 -0.012 0.000 2.900 43 T HA 0.723 5.067 4.350 -0.010 0.000 0.303 43 T C -0.996 173.629 174.700 -0.124 0.000 1.142 43 T CA -1.081 60.944 62.100 -0.125 0.000 1.007 43 T CB 1.706 70.496 68.868 -0.129 0.000 1.156 43 T HN 0.665 nan 8.240 nan 0.000 0.490 44 N N 1.171 119.752 118.700 -0.198 0.000 2.503 44 N HA 0.298 5.032 4.740 -0.010 0.000 0.287 44 N C -1.361 174.071 175.510 -0.130 0.000 1.096 44 N CA -0.617 52.360 53.050 -0.122 0.000 0.936 44 N CB 3.071 41.528 38.487 -0.051 0.000 1.570 44 N HN 0.616 nan 8.380 nan 0.000 0.504 45 R N 1.493 121.938 120.500 -0.092 0.000 2.349 45 R HA 0.362 4.696 4.340 -0.010 0.000 0.299 45 R C -0.429 175.852 176.300 -0.032 0.000 1.027 45 R CA -0.223 55.837 56.100 -0.066 0.000 0.958 45 R CB 0.711 30.980 30.300 -0.051 0.000 1.047 45 R HN 0.554 nan 8.270 nan 0.000 0.468 46 N N -0.327 118.362 118.700 -0.020 0.000 2.518 46 N HA 0.230 4.964 4.740 -0.010 0.000 0.284 46 N C 0.351 175.857 175.510 -0.007 0.000 1.230 46 N CA -0.770 52.279 53.050 -0.002 0.000 0.941 46 N CB 1.210 39.705 38.487 0.013 0.000 1.219 46 N HN 0.438 nan 8.380 nan 0.000 0.560 47 T N -1.785 112.767 114.554 -0.002 0.000 2.962 47 T HA -0.143 4.201 4.350 -0.010 0.000 0.270 47 T C 0.605 175.299 174.700 -0.010 0.000 1.088 47 T CA 0.960 63.057 62.100 -0.006 0.000 1.127 47 T CB -0.393 68.474 68.868 -0.001 0.000 0.883 47 T HN 0.692 nan 8.240 nan 0.000 0.493 48 D N 0.788 121.181 120.400 -0.013 0.000 2.706 48 D HA 0.310 4.944 4.640 -0.010 0.000 0.236 48 D C 1.378 177.655 176.300 -0.039 0.000 1.231 48 D CA 0.350 54.335 54.000 -0.025 0.000 0.828 48 D CB -0.341 40.443 40.800 -0.026 0.000 1.015 48 D HN 0.405 nan 8.370 nan 0.000 0.484 49 G N 1.273 110.055 108.800 -0.030 0.000 4.677 49 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.215 49 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.215 49 G C 0.314 175.200 174.900 -0.024 0.000 1.506 49 G CA 0.311 45.393 45.100 -0.030 0.000 1.016 49 G HN 1.015 nan 8.290 nan 0.000 0.653 50 S N 1.312 116.990 115.700 -0.036 0.000 3.082 50 S HA 0.306 4.770 4.470 -0.010 0.000 0.371 50 S C 0.274 174.871 174.600 -0.006 0.000 1.191 50 S CA 1.902 60.092 58.200 -0.017 0.000 0.962 50 S CB 0.030 63.215 63.200 -0.024 0.000 0.652 50 S HN 1.438 nan 8.310 nan 0.000 0.476 51 T N 3.738 118.302 114.554 0.016 0.000 2.906 51 T HA 0.524 4.868 4.350 -0.010 0.000 0.295 51 T C -1.545 173.076 174.700 -0.131 0.000 1.075 51 T CA -0.740 61.283 62.100 -0.128 0.000 1.005 51 T CB 1.463 70.186 68.868 -0.241 0.000 1.136 51 T HN 0.690 nan 8.240 nan 0.000 0.498 52 D N 1.112 121.346 120.400 -0.277 0.000 2.391 52 D HA 0.513 5.146 4.640 -0.010 0.000 0.245 52 D C -1.136 175.001 176.300 -0.272 0.000 1.069 52 D CA -0.040 53.901 54.000 -0.099 0.000 0.831 52 D CB 1.028 41.833 40.800 0.008 0.000 1.204 52 D HN 0.399 nan 8.370 nan 0.000 0.503 53 Y N 0.380 120.744 120.300 0.105 0.000 2.499 53 Y HA 0.573 5.116 4.550 -0.012 0.000 0.347 53 Y C 1.159 177.118 175.900 0.099 0.000 0.987 53 Y CA -0.890 57.265 58.100 0.093 0.000 1.044 53 Y CB 2.124 40.633 38.460 0.081 0.000 1.245 53 Y HN 0.586 nan 8.280 nan 0.000 0.461 54 G N 1.479 110.428 108.800 0.250 0.000 2.804 54 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.230 54 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.230 54 G C 0.501 175.487 174.900 0.144 0.000 1.386 54 G CA 0.041 45.247 45.100 0.175 0.000 0.875 54 G HN 0.831 nan 8.290 nan 0.000 0.557 55 I N -1.199 119.442 120.570 0.118 0.000 2.229 55 I HA -0.147 4.017 4.170 -0.010 0.000 0.250 55 I C 2.155 178.318 176.117 0.076 0.000 1.096 55 I CA 2.019 63.375 61.300 0.094 0.000 1.358 55 I CB -0.076 37.940 38.000 0.027 0.000 1.047 55 I HN 0.406 nan 8.210 nan 0.000 0.422 56 L N 0.548 121.834 121.223 0.104 0.000 2.769 56 L HA 0.253 4.587 4.340 -0.010 0.000 0.240 56 L C 0.470 177.556 176.870 0.361 0.000 1.163 56 L CA 0.219 55.158 54.840 0.165 0.000 0.962 56 L CB -0.665 41.501 42.059 0.179 0.000 1.258 56 L HN 0.241 nan 8.230 nan 0.000 0.513 57 Q N 0.770 120.726 119.800 0.259 0.000 2.406 57 Q HA -0.227 4.107 4.340 -0.010 0.000 0.339 57 Q C 0.043 176.217 176.000 0.290 0.000 1.337 57 Q CA 0.887 56.844 55.803 0.257 0.000 0.985 57 Q CB -1.660 27.215 28.738 0.228 0.000 1.216 57 Q HN 0.441 nan 8.270 nan 0.000 0.415 58 I N 0.511 121.260 120.570 0.298 0.000 2.556 58 I HA 0.040 4.204 4.170 -0.010 0.000 0.284 58 I C 1.397 177.739 176.117 0.375 0.000 1.114 58 I CA 0.015 61.487 61.300 0.287 0.000 1.418 58 I CB 0.380 38.519 38.000 0.231 0.000 1.394 58 I HN 0.153 nan 8.210 nan 0.000 0.552 59 N N 3.507 122.469 118.700 0.437 0.000 2.503 59 N HA 0.013 4.747 4.740 -0.010 0.000 0.267 59 N C 0.879 176.589 175.510 0.334 0.000 1.214 59 N CA 0.016 53.285 53.050 0.366 0.000 0.959 59 N CB 1.144 39.831 38.487 0.333 0.000 1.142 59 N HN 0.748 nan 8.380 nan 0.000 0.455 60 S N 2.080 117.915 115.700 0.225 0.000 2.575 60 S HA 0.025 4.489 4.470 -0.010 0.000 0.215 60 S C 1.526 176.072 174.600 -0.090 0.000 0.966 60 S CA -0.091 58.181 58.200 0.120 0.000 0.911 60 S CB 0.128 63.448 63.200 0.200 0.000 0.780 60 S HN 0.704 nan 8.310 nan 0.000 0.514 61 R N -0.333 120.012 120.500 -0.259 0.000 2.240 61 R HA 0.159 4.493 4.340 -0.010 0.000 0.203 61 R C 0.805 176.543 176.300 -0.936 0.000 1.011 61 R CA 1.090 56.794 56.100 -0.660 0.000 1.007 61 R CB -0.012 29.741 30.300 -0.913 0.000 0.911 61 R HN 0.622 nan 8.270 nan 0.000 0.468 62 W N -2.944 118.106 121.300 -0.417 0.000 3.728 62 W HA 0.312 4.965 4.660 -0.011 0.000 0.210 62 W C 1.159 177.203 176.519 -0.791 0.000 1.105 62 W CA -0.781 56.105 57.345 -0.765 0.000 1.561 62 W CB -0.278 28.363 29.460 -1.365 0.000 0.718 62 W HN -0.068 nan 8.180 nan 0.000 0.847 63 W N 0.985 122.411 121.300 0.210 0.000 2.630 63 W HA 0.245 4.899 4.660 -0.010 0.000 0.271 63 W C 0.645 177.196 176.519 0.052 0.000 1.244 63 W CA 0.365 57.776 57.345 0.109 0.000 1.353 63 W CB 0.029 29.543 29.460 0.090 0.000 1.080 63 W HN -0.270 nan 8.180 nan 0.000 0.594 64 c N -0.530 118.205 118.600 0.225 0.000 2.985 64 c HA 0.541 5.105 4.570 -0.010 0.000 0.332 64 c C -0.612 173.480 174.090 0.002 0.000 1.164 64 c CA -1.528 54.854 56.329 0.087 0.000 1.347 64 c CB 0.498 43.027 42.510 0.033 0.000 1.764 64 c HN 0.164 nan 8.230 nan 0.000 0.489 65 N N 1.418 120.099 118.700 -0.031 0.000 2.518 65 N HA 0.498 5.232 4.740 -0.010 0.000 0.283 65 N C 0.308 175.763 175.510 -0.091 0.000 1.119 65 N CA 0.199 53.218 53.050 -0.050 0.000 0.983 65 N CB 0.982 39.446 38.487 -0.039 0.000 1.139 65 N HN 0.885 nan 8.380 nan 0.000 0.465 66 D N 1.401 121.761 120.400 -0.067 0.000 2.539 66 D HA 0.184 4.818 4.640 -0.010 0.000 0.232 66 D C 1.022 177.316 176.300 -0.011 0.000 1.256 66 D CA 0.240 54.199 54.000 -0.068 0.000 0.810 66 D CB -0.473 40.326 40.800 -0.001 0.000 1.090 66 D HN 0.716 nan 8.370 nan 0.000 0.519 67 G N 2.335 111.125 108.800 -0.018 0.000 2.220 67 G HA2 -0.409 3.545 3.960 -0.010 0.000 0.269 67 G HA3 -0.409 3.545 3.960 -0.010 0.000 0.269 67 G C 0.996 175.893 174.900 -0.005 0.000 0.977 67 G CA 0.714 45.807 45.100 -0.012 0.000 0.634 67 G HN 0.678 nan 8.290 nan 0.000 0.539 68 R N -1.139 119.365 120.500 0.006 0.000 2.590 68 R HA 0.439 4.773 4.340 -0.010 0.000 0.410 68 R C -0.236 176.060 176.300 -0.006 0.000 1.010 68 R CA 0.391 56.493 56.100 0.004 0.000 1.155 68 R CB 0.090 30.402 30.300 0.020 0.000 1.455 68 R HN 0.135 nan 8.270 nan 0.000 0.567 69 T N 2.873 117.415 114.554 -0.020 0.000 3.250 69 T HA 0.238 4.581 4.350 -0.010 0.000 0.391 69 T C -2.120 172.528 174.700 -0.088 0.000 1.502 69 T CA -1.622 60.449 62.100 -0.049 0.000 1.320 69 T CB 1.640 70.488 68.868 -0.034 0.000 1.102 69 T HN -0.041 nan 8.240 nan 0.000 0.610 70 P HA -0.189 nan 4.420 nan 0.000 0.220 70 P C 1.791 179.013 177.300 -0.129 0.000 1.155 70 P CA 1.115 64.160 63.100 -0.091 0.000 0.880 70 P CB 0.009 31.666 31.700 -0.072 0.000 0.790 71 G N -1.010 107.685 108.800 -0.176 0.000 2.535 71 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.218 71 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.218 71 G C 0.498 175.209 174.900 -0.315 0.000 1.122 71 G CA 0.040 44.989 45.100 -0.251 0.000 0.769 71 G HN 0.254 nan 8.290 nan 0.000 0.549 72 S N 0.495 116.039 115.700 -0.260 0.000 2.673 72 S HA 0.172 4.636 4.470 -0.010 0.000 0.308 72 S C 0.500 174.994 174.600 -0.177 0.000 1.246 72 S CA 0.450 58.508 58.200 -0.237 0.000 1.077 72 S CB 0.364 63.476 63.200 -0.146 0.000 0.814 72 S HN 0.447 nan 8.310 nan 0.000 0.503 73 R N 2.543 122.932 120.500 -0.185 0.000 2.740 73 R HA 0.361 4.695 4.340 -0.010 0.000 0.282 73 R C -0.187 176.065 176.300 -0.081 0.000 0.969 73 R CA -0.497 55.546 56.100 -0.095 0.000 0.918 73 R CB 1.332 31.593 30.300 -0.064 0.000 1.175 73 R HN 0.628 nan 8.270 nan 0.000 0.464 74 N N 3.567 122.251 118.700 -0.026 0.000 3.044 74 N HA 0.071 4.805 4.740 -0.010 0.000 0.254 74 N C 0.388 175.936 175.510 0.065 0.000 1.253 74 N CA -0.130 52.927 53.050 0.013 0.000 0.944 74 N CB 0.579 39.070 38.487 0.007 0.000 1.217 74 N HN 0.350 nan 8.380 nan 0.000 0.498 75 L N 0.570 121.851 121.223 0.097 0.000 2.201 75 L HA -0.095 4.239 4.340 -0.010 0.000 0.212 75 L C 1.686 178.716 176.870 0.267 0.000 1.105 75 L CA 1.092 56.044 54.840 0.185 0.000 0.775 75 L CB -1.028 41.162 42.059 0.219 0.000 0.913 75 L HN 0.668 nan 8.230 nan 0.000 0.440 76 c N -1.436 117.344 118.600 0.299 0.000 2.673 76 c HA 0.166 4.730 4.570 -0.010 0.000 0.264 76 c C 1.494 175.657 174.090 0.122 0.000 1.304 76 c CA -0.858 55.609 56.329 0.230 0.000 1.727 76 c CB -1.080 41.530 42.510 0.166 0.000 1.932 76 c HN 0.607 nan 8.230 nan 0.000 0.563 77 N N 0.921 119.683 118.700 0.102 0.000 2.707 77 N HA -0.215 4.519 4.740 -0.010 0.000 0.253 77 N C -0.808 174.723 175.510 0.036 0.000 0.998 77 N CA 0.769 53.852 53.050 0.056 0.000 0.751 77 N CB -0.721 37.795 38.487 0.049 0.000 0.920 77 N HN 0.616 nan 8.380 nan 0.000 0.539 78 I N 0.034 120.624 120.570 0.034 0.000 2.827 78 I HA 0.502 4.666 4.170 -0.010 0.000 0.298 78 I C -2.510 173.599 176.117 -0.014 0.000 1.235 78 I CA -2.064 59.242 61.300 0.009 0.000 1.021 78 I CB 2.359 40.366 38.000 0.012 0.000 1.259 78 I HN -0.144 nan 8.210 nan 0.000 0.427 79 P HA 0.240 nan 4.420 nan 0.000 0.287 79 P C 0.782 177.993 177.300 -0.147 0.000 1.294 79 P CA -0.145 62.906 63.100 -0.083 0.000 0.776 79 P CB 0.857 32.518 31.700 -0.065 0.000 0.889 80 c N 2.436 120.882 118.600 -0.256 0.000 2.344 80 c HA -0.258 4.306 4.570 -0.010 0.000 0.267 80 c C 2.942 176.758 174.090 -0.458 0.000 1.124 80 c CA 2.505 58.520 56.329 -0.524 0.000 1.819 80 c CB -1.901 39.980 42.510 -1.048 0.000 2.098 80 c HN 0.740 nan 8.230 nan 0.000 0.442 81 S N 1.524 117.013 115.700 -0.351 0.000 2.407 81 S HA -0.225 4.239 4.470 -0.010 0.000 0.235 81 S C 1.892 176.455 174.600 -0.062 0.000 1.036 81 S CA 1.918 60.029 58.200 -0.149 0.000 1.013 81 S CB -0.589 62.562 63.200 -0.081 0.000 0.820 81 S HN 0.773 nan 8.310 nan 0.000 0.476 82 A N 1.829 124.608 122.820 -0.067 0.000 1.978 82 A HA 0.123 4.437 4.320 -0.010 0.000 0.220 82 A C 2.284 179.862 177.584 -0.010 0.000 1.170 82 A CA 1.442 53.462 52.037 -0.029 0.000 0.636 82 A CB -0.829 18.153 19.000 -0.029 0.000 0.810 82 A HN 0.617 nan 8.150 nan 0.000 0.448 83 L N -0.683 120.532 121.223 -0.014 0.000 2.456 83 L HA -0.056 4.278 4.340 -0.010 0.000 0.224 83 L C 1.861 178.774 176.870 0.071 0.000 1.148 83 L CA 0.424 55.281 54.840 0.029 0.000 0.825 83 L CB -0.331 41.762 42.059 0.057 0.000 0.937 83 L HN 0.404 nan 8.230 nan 0.000 0.450 84 L N -1.050 120.216 121.223 0.072 0.000 2.477 84 L HA 0.069 4.403 4.340 -0.010 0.000 0.220 84 L C 1.487 178.403 176.870 0.077 0.000 1.106 84 L CA -0.182 54.717 54.840 0.098 0.000 0.851 84 L CB -0.197 41.930 42.059 0.114 0.000 0.994 84 L HN 0.258 nan 8.230 nan 0.000 0.462 85 S N -0.798 114.934 115.700 0.055 0.000 2.573 85 S HA 0.004 4.467 4.470 -0.010 0.000 0.277 85 S C 1.164 175.804 174.600 0.067 0.000 1.346 85 S CA -0.421 57.807 58.200 0.047 0.000 1.034 85 S CB 1.197 64.416 63.200 0.031 0.000 0.879 85 S HN 0.131 nan 8.310 nan 0.000 0.528 86 S N 0.594 116.328 115.700 0.056 0.000 2.641 86 S HA -0.007 4.457 4.470 -0.010 0.000 0.239 86 S C 0.276 174.951 174.600 0.125 0.000 0.972 86 S CA 0.535 58.776 58.200 0.068 0.000 0.954 86 S CB -0.603 62.594 63.200 -0.006 0.000 0.767 86 S HN 0.791 nan 8.310 nan 0.000 0.539 87 D N 1.249 121.705 120.400 0.093 0.000 2.440 87 D HA 0.218 4.852 4.640 -0.010 0.000 0.239 87 D C 0.689 176.996 176.300 0.012 0.000 1.084 87 D CA -0.449 53.596 54.000 0.074 0.000 0.843 87 D CB 1.024 41.855 40.800 0.053 0.000 1.097 87 D HN 0.261 nan 8.370 nan 0.000 0.531 88 I N 1.012 121.545 120.570 -0.063 0.000 3.680 88 I HA 0.029 4.192 4.170 -0.010 0.000 0.306 88 I C 1.256 177.182 176.117 -0.318 0.000 1.260 88 I CA -0.216 60.967 61.300 -0.195 0.000 1.201 88 I CB -0.091 37.711 38.000 -0.330 0.000 1.009 88 I HN 0.060 nan 8.210 nan 0.000 0.467 89 T N 2.035 116.435 114.554 -0.256 0.000 2.555 89 T HA -0.259 4.085 4.350 -0.010 0.000 0.264 89 T C 2.206 176.824 174.700 -0.136 0.000 1.083 89 T CA 2.398 64.387 62.100 -0.185 0.000 1.179 89 T CB -0.384 68.491 68.868 0.011 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.412 90 A N 1.383 124.157 122.820 -0.077 0.000 1.896 90 A HA -0.216 4.098 4.320 -0.010 0.000 0.220 90 A C 2.618 180.161 177.584 -0.068 0.000 1.206 90 A CA 2.656 54.661 52.037 -0.054 0.000 0.647 90 A CB -1.233 17.750 19.000 -0.028 0.000 0.828 90 A HN 0.484 nan 8.150 nan 0.000 0.455 91 S N -0.713 114.940 115.700 -0.078 0.000 2.354 91 S HA -0.158 4.306 4.470 -0.010 0.000 0.219 91 S C 1.931 176.459 174.600 -0.121 0.000 1.035 91 S CA 1.513 59.674 58.200 -0.065 0.000 1.037 91 S CB -0.790 62.375 63.200 -0.058 0.000 0.956 91 S HN 0.351 nan 8.310 nan 0.000 0.428 92 V N 2.964 122.746 119.914 -0.220 0.000 2.252 92 V HA -0.233 3.881 4.120 -0.010 0.000 0.249 92 V C 2.312 178.240 176.094 -0.276 0.000 1.056 92 V CA 1.901 64.010 62.300 -0.318 0.000 1.022 92 V CB -0.940 30.623 31.823 -0.434 0.000 0.641 92 V HN 0.388 nan 8.190 nan 0.000 0.445 93 N N -0.846 117.731 118.700 -0.205 0.000 2.094 93 N HA -0.201 4.533 4.740 -0.010 0.000 0.191 93 N C 1.804 177.234 175.510 -0.132 0.000 1.023 93 N CA 1.894 54.851 53.050 -0.155 0.000 0.857 93 N CB -0.750 37.684 38.487 -0.089 0.000 1.013 93 N HN 0.583 nan 8.380 nan 0.000 0.426 94 c N 0.209 118.744 118.600 -0.109 0.000 2.486 94 c HA 0.270 4.833 4.570 -0.010 0.000 0.279 94 c C 2.677 176.657 174.090 -0.183 0.000 1.302 94 c CA 0.682 56.947 56.329 -0.106 0.000 1.720 94 c CB -1.247 41.222 42.510 -0.068 0.000 2.030 94 c HN 0.475 nan 8.230 nan 0.000 0.490 95 A N 0.466 123.217 122.820 -0.116 0.000 1.986 95 A HA -0.209 4.105 4.320 -0.010 0.000 0.220 95 A C 2.167 179.776 177.584 0.042 0.000 1.171 95 A CA 1.699 53.752 52.037 0.027 0.000 0.640 95 A CB -0.555 18.477 19.000 0.052 0.000 0.811 95 A HN 0.762 nan 8.150 nan 0.000 0.451 96 K N -0.378 119.951 120.400 -0.117 0.000 2.283 96 K HA -0.074 4.240 4.320 -0.010 0.000 0.202 96 K C 1.537 178.191 176.600 0.090 0.000 1.048 96 K CA 1.199 57.435 56.287 -0.085 0.000 0.948 96 K CB -0.082 32.199 32.500 -0.364 0.000 0.742 96 K HN 0.462 nan 8.250 nan 0.000 0.458 97 K N 0.243 120.604 120.400 -0.065 0.000 2.361 97 K HA 0.101 4.415 4.320 -0.010 0.000 0.196 97 K C 1.824 178.288 176.600 -0.227 0.000 1.039 97 K CA 0.375 56.614 56.287 -0.079 0.000 1.001 97 K CB 0.272 32.727 32.500 -0.077 0.000 0.795 97 K HN 0.076 nan 8.250 nan 0.000 0.495 98 I N -0.063 120.251 120.570 -0.427 0.000 2.585 98 I HA -0.147 4.017 4.170 -0.010 0.000 0.254 98 I C 2.107 178.092 176.117 -0.220 0.000 1.129 98 I CA 0.468 61.394 61.300 -0.622 0.000 1.455 98 I CB 0.125 37.500 38.000 -1.040 0.000 1.111 98 I HN -0.130 nan 8.210 nan 0.000 0.433 99 V N -0.178 119.760 119.914 0.039 0.000 2.809 99 V HA -0.145 3.969 4.120 -0.010 0.000 0.256 99 V C 1.880 178.075 176.094 0.169 0.000 1.080 99 V CA 1.938 64.360 62.300 0.203 0.000 1.102 99 V CB 0.037 32.158 31.823 0.497 0.000 0.705 99 V HN 0.382 nan 8.190 nan 0.000 0.475 100 S N -0.644 115.139 115.700 0.138 0.000 2.539 100 S HA 0.076 4.540 4.470 -0.010 0.000 0.221 100 S C 1.174 175.813 174.600 0.066 0.000 0.987 100 S CA 0.037 58.298 58.200 0.103 0.000 0.929 100 S CB 0.138 63.415 63.200 0.128 0.000 0.832 100 S HN 0.586 nan 8.310 nan 0.000 0.492 101 D N 1.981 122.412 120.400 0.052 0.000 2.103 101 D HA 0.094 4.728 4.640 -0.010 0.000 0.199 101 D C 1.764 178.086 176.300 0.035 0.000 0.978 101 D CA 1.534 55.569 54.000 0.058 0.000 0.829 101 D CB -0.087 40.770 40.800 0.094 0.000 0.981 101 D HN 0.539 nan 8.370 nan 0.000 0.464 102 G N -1.067 107.750 108.800 0.028 0.000 4.111 102 G HA2 -0.125 3.829 3.960 -0.010 0.000 0.216 102 G HA3 -0.125 3.829 3.960 -0.010 0.000 0.216 102 G C 0.574 175.493 174.900 0.031 0.000 0.822 102 G CA -0.359 44.756 45.100 0.025 0.000 0.845 102 G HN 0.050 nan 8.290 nan 0.000 0.533 103 N N 1.511 120.223 118.700 0.020 0.000 2.214 103 N HA 0.325 5.059 4.740 -0.010 0.000 0.214 103 N C 1.479 177.021 175.510 0.054 0.000 1.132 103 N CA 0.921 53.992 53.050 0.034 0.000 0.856 103 N CB 1.470 39.957 38.487 0.000 0.000 1.020 103 N HN 0.789 nan 8.380 nan 0.000 0.509 104 G N 2.152 110.994 108.800 0.070 0.000 2.581 104 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.291 104 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.291 104 G C 0.651 175.420 174.900 -0.219 0.000 1.277 104 G CA 0.285 45.423 45.100 0.063 0.000 0.959 104 G HN 0.295 nan 8.290 nan 0.000 0.554 105 M N 1.441 120.574 119.600 -0.777 0.000 2.633 105 M HA 0.105 4.579 4.480 -0.010 0.000 0.226 105 M C 1.739 177.886 176.300 -0.255 0.000 1.137 105 M CA 0.193 54.981 55.300 -0.853 0.000 1.020 105 M CB -0.280 30.765 32.600 -2.590 0.000 1.675 105 M HN 0.425 nan 8.290 nan 0.000 0.500 106 N N 1.290 120.025 118.700 0.058 0.000 2.409 106 N HA 0.016 4.750 4.740 -0.010 0.000 0.179 106 N C 1.656 177.266 175.510 0.166 0.000 1.032 106 N CA 0.768 54.009 53.050 0.319 0.000 0.898 106 N CB 0.158 38.799 38.487 0.258 0.000 0.971 106 N HN 0.372 nan 8.380 nan 0.000 0.441 107 A N -0.267 122.564 122.820 0.017 0.000 2.178 107 A HA -0.096 4.218 4.320 -0.010 0.000 0.218 107 A C 0.412 177.899 177.584 -0.162 0.000 1.157 107 A CA 0.447 52.395 52.037 -0.148 0.000 0.689 107 A CB -0.263 18.494 19.000 -0.405 0.000 0.787 107 A HN 0.284 nan 8.150 nan 0.000 0.465 108 W N -0.039 121.267 121.300 0.010 0.000 2.351 108 W HA 0.334 4.988 4.660 -0.010 0.000 0.320 108 W C 1.105 177.696 176.519 0.120 0.000 0.947 108 W CA -1.149 56.225 57.345 0.048 0.000 1.565 108 W CB 0.635 30.081 29.460 -0.023 0.000 1.409 108 W HN 0.050 nan 8.180 nan 0.000 0.399 109 V N 4.321 124.382 119.914 0.244 0.000 2.285 109 V HA -0.432 3.682 4.120 -0.010 0.000 0.260 109 V C 2.048 178.244 176.094 0.169 0.000 1.089 109 V CA 3.370 65.774 62.300 0.172 0.000 1.082 109 V CB -0.471 31.424 31.823 0.120 0.000 0.681 109 V HN 0.547 nan 8.190 nan 0.000 0.452 110 A N -1.438 121.502 122.820 0.200 0.000 1.877 110 A HA -0.283 4.030 4.320 -0.010 0.000 0.216 110 A C 1.932 179.597 177.584 0.136 0.000 1.186 110 A CA 2.147 54.272 52.037 0.146 0.000 0.620 110 A CB -1.165 17.941 19.000 0.177 0.000 0.822 110 A HN 0.949 nan 8.150 nan 0.000 0.443 111 W N 0.700 122.003 121.300 0.004 0.000 2.355 111 W HA -0.198 4.455 4.660 -0.011 0.000 0.309 111 W C 2.333 178.832 176.519 -0.033 0.000 1.206 111 W CA 2.048 59.358 57.345 -0.059 0.000 1.284 111 W CB -0.257 29.107 29.460 -0.159 0.000 1.145 111 W HN 0.306 nan 8.180 nan 0.000 0.502 112 R N 0.506 121.054 120.500 0.080 0.000 2.103 112 R HA -0.247 4.086 4.340 -0.010 0.000 0.234 112 R C 2.045 178.214 176.300 -0.219 0.000 1.132 112 R CA 2.330 58.329 56.100 -0.168 0.000 0.925 112 R CB -0.880 29.482 30.300 0.103 0.000 0.842 112 R HN 0.187 nan 8.270 nan 0.000 0.430 113 N N 0.228 118.868 118.700 -0.100 0.000 2.166 113 N HA -0.137 4.597 4.740 -0.010 0.000 0.186 113 N C 1.288 176.702 175.510 -0.161 0.000 1.019 113 N CA 1.522 54.505 53.050 -0.110 0.000 0.856 113 N CB -0.046 38.400 38.487 -0.069 0.000 0.993 113 N HN 0.413 nan 8.380 nan 0.000 0.426 114 R N -1.454 118.932 120.500 -0.189 0.000 2.476 114 R HA 0.343 4.677 4.340 -0.010 0.000 0.276 114 R C 0.937 177.134 176.300 -0.171 0.000 0.941 114 R CA 0.027 55.988 56.100 -0.232 0.000 1.088 114 R CB 0.376 30.428 30.300 -0.414 0.000 1.216 114 R HN 0.175 nan 8.270 nan 0.000 0.533 115 c N 0.275 118.731 118.600 -0.240 0.000 2.544 115 c HA 0.174 4.738 4.570 -0.010 0.000 0.475 115 c C 1.001 174.805 174.090 -0.477 0.000 1.360 115 c CA -0.563 55.614 56.329 -0.253 0.000 2.555 115 c CB -0.048 42.358 42.510 -0.173 0.000 3.012 115 c HN 0.270 nan 8.230 nan 0.000 0.552 116 K N 1.830 121.684 120.400 -0.909 0.000 2.320 116 K HA 0.325 4.638 4.320 -0.010 0.000 0.273 116 K C 0.918 177.282 176.600 -0.393 0.000 1.146 116 K CA 1.176 56.915 56.287 -0.914 0.000 1.144 116 K CB -0.806 31.067 32.500 -1.045 0.000 0.878 116 K HN 0.743 nan 8.250 nan 0.000 0.458 117 G N 2.522 111.181 108.800 -0.236 0.000 2.140 117 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.211 117 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.211 117 G C -0.028 174.835 174.900 -0.061 0.000 1.013 117 G CA 0.163 45.197 45.100 -0.109 0.000 0.705 117 G HN 0.813 nan 8.290 nan 0.000 0.508 118 T N -2.158 112.374 114.554 -0.038 0.000 2.940 118 T HA 0.622 4.966 4.350 -0.010 0.000 0.288 118 T C -0.145 174.586 174.700 0.053 0.000 1.045 118 T CA 0.047 62.157 62.100 0.016 0.000 1.018 118 T CB 2.166 71.060 68.868 0.042 0.000 1.151 118 T HN 0.489 nan 8.240 nan 0.000 0.529 119 D N 2.108 122.547 120.400 0.064 0.000 2.483 119 D HA 0.060 4.693 4.640 -0.010 0.000 0.220 119 D C 1.615 177.995 176.300 0.134 0.000 1.173 119 D CA -0.615 53.429 54.000 0.073 0.000 0.964 119 D CB 0.873 41.694 40.800 0.034 0.000 1.046 119 D HN 0.513 nan 8.370 nan 0.000 0.517 120 V N 0.916 120.949 119.914 0.198 0.000 2.867 120 V HA -0.270 3.844 4.120 -0.010 0.000 0.260 120 V C 2.092 178.386 176.094 0.334 0.000 1.099 120 V CA 1.038 63.549 62.300 0.351 0.000 1.122 120 V CB -1.012 30.985 31.823 0.291 0.000 0.708 120 V HN 0.361 nan 8.190 nan 0.000 0.490 121 Q N 1.356 121.269 119.800 0.188 0.000 2.170 121 Q HA -0.068 4.266 4.340 -0.010 0.000 0.203 121 Q C 2.412 178.468 176.000 0.094 0.000 0.976 121 Q CA 1.759 57.645 55.803 0.139 0.000 0.858 121 Q CB -0.469 28.321 28.738 0.087 0.000 0.907 121 Q HN 0.774 nan 8.270 nan 0.000 0.433 122 A N -0.228 122.597 122.820 0.009 0.000 2.178 122 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 122 A C 1.317 178.760 177.584 -0.234 0.000 1.157 122 A CA 0.645 52.596 52.037 -0.143 0.000 0.689 122 A CB -0.756 18.081 19.000 -0.272 0.000 0.787 122 A HN 0.521 nan 8.150 nan 0.000 0.465 123 W N 0.049 121.389 121.300 0.067 0.000 2.436 123 W HA 0.047 4.700 4.660 -0.012 0.000 0.284 123 W C 1.760 178.316 176.519 0.061 0.000 1.225 123 W CA 0.924 58.315 57.345 0.077 0.000 1.271 123 W CB 0.013 29.530 29.460 0.095 0.000 1.114 123 W HN 0.445 nan 8.180 nan 0.000 0.559 124 I N -1.418 119.299 120.570 0.244 0.000 3.976 124 I HA 0.341 4.505 4.170 -0.010 0.000 0.337 124 I C 0.113 176.279 176.117 0.082 0.000 1.359 124 I CA -0.464 60.926 61.300 0.150 0.000 1.098 124 I CB -0.369 37.713 38.000 0.137 0.000 1.027 124 I HN -0.315 nan 8.210 nan 0.000 0.394 125 R N 2.080 122.611 120.500 0.051 0.000 2.442 125 R HA 0.469 4.802 4.340 -0.010 0.000 0.291 125 R C 1.129 177.439 176.300 0.017 0.000 1.069 125 R CA 0.743 56.854 56.100 0.019 0.000 1.022 125 R CB 0.645 30.936 30.300 -0.014 0.000 0.976 125 R HN 0.472 nan 8.270 nan 0.000 0.443 126 G N 1.434 110.244 108.800 0.017 0.000 2.213 126 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.236 126 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.236 126 G C 0.141 175.053 174.900 0.022 0.000 0.991 126 G CA -0.185 44.924 45.100 0.015 0.000 0.629 126 G HN 0.657 nan 8.290 nan 0.000 0.517 127 c N 1.720 120.337 118.600 0.029 0.000 2.593 127 c HA 0.663 5.227 4.570 -0.010 0.000 0.409 127 c C 0.957 175.061 174.090 0.023 0.000 1.304 127 c CA -0.710 55.636 56.329 0.029 0.000 2.007 127 c CB 0.252 42.783 42.510 0.036 0.000 2.614 127 c HN 0.497 nan 8.230 nan 0.000 0.585 128 R N 2.725 123.236 120.500 0.018 0.000 2.198 128 R HA 0.720 5.054 4.340 -0.010 0.000 0.339 128 R C -0.602 175.706 176.300 0.014 0.000 1.020 128 R CA 0.042 56.151 56.100 0.014 0.000 0.864 128 R CB 0.299 30.605 30.300 0.011 0.000 1.105 128 R HN 0.643 nan 8.270 nan 0.000 0.463 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502