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 6lyz_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 0.000 176.620 176.600 0.034 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 V N 4.674 124.591 119.914 0.005 0.000 2.293 2 V HA 0.395 4.508 4.120 -0.013 0.000 0.275 2 V C -0.284 175.850 176.094 0.067 0.000 1.021 2 V CA -0.620 61.740 62.300 0.101 0.000 0.815 2 V CB 0.104 31.979 31.823 0.085 0.000 1.025 2 V HN 0.565 nan 8.190 nan 0.000 0.448 3 F N 2.407 122.379 119.950 0.037 0.000 2.496 3 F HA 0.483 5.011 4.527 0.002 0.000 0.344 3 F C 1.418 177.155 175.800 -0.106 0.000 1.155 3 F CA 0.771 58.733 58.000 -0.062 0.000 1.302 3 F CB 0.684 39.593 39.000 -0.152 0.000 1.159 3 F HN 0.526 nan 8.300 nan 0.000 0.595 4 G N 1.750 110.577 108.800 0.045 0.000 2.448 4 G HA2 0.239 4.191 3.960 -0.013 0.000 0.285 4 G HA3 0.239 4.191 3.960 -0.013 0.000 0.285 4 G C 0.714 175.470 174.900 -0.241 0.000 1.176 4 G CA -0.617 44.466 45.100 -0.027 0.000 0.852 4 G HN 0.801 nan 8.290 nan 0.000 0.530 5 R N 0.656 121.019 120.500 -0.229 0.000 2.122 5 R HA -0.189 4.143 4.340 -0.013 0.000 0.236 5 R C 2.319 178.496 176.300 -0.206 0.000 1.129 5 R CA 2.461 58.375 56.100 -0.311 0.000 0.925 5 R CB -0.832 29.545 30.300 0.128 0.000 0.850 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.688 119.252 118.600 -0.060 0.000 2.425 6 c HA -0.069 4.493 4.570 -0.013 0.000 0.277 6 c C 2.632 176.707 174.090 -0.026 0.000 1.280 6 c CA 1.076 57.390 56.329 -0.024 0.000 1.744 6 c CB -0.917 41.599 42.510 0.011 0.000 1.989 6 c HN 0.674 nan 8.230 nan 0.000 0.491 7 E N 0.211 120.404 120.200 -0.010 0.000 2.077 7 E HA -0.236 4.106 4.350 -0.013 0.000 0.193 7 E C 2.030 178.689 176.600 0.098 0.000 0.989 7 E CA 1.114 57.552 56.400 0.064 0.000 0.800 7 E CB -0.172 29.593 29.700 0.108 0.000 0.746 7 E HN 0.538 nan 8.360 nan 0.000 0.452 8 L N 0.642 121.854 121.223 -0.018 0.000 2.109 8 L HA -0.014 4.318 4.340 -0.013 0.000 0.207 8 L C 2.204 178.925 176.870 -0.248 0.000 1.086 8 L CA 1.928 56.577 54.840 -0.317 0.000 0.760 8 L CB -0.594 41.098 42.059 -0.612 0.000 0.910 8 L HN 0.151 nan 8.230 nan 0.000 0.437 9 A N -0.030 122.693 122.820 -0.162 0.000 1.851 9 A HA -0.195 4.117 4.320 -0.013 0.000 0.216 9 A C 2.509 180.061 177.584 -0.053 0.000 1.195 9 A CA 2.285 54.275 52.037 -0.077 0.000 0.622 9 A CB -1.455 17.536 19.000 -0.016 0.000 0.831 9 A HN 0.581 nan 8.150 nan 0.000 0.444 10 A N -0.269 122.534 122.820 -0.029 0.000 1.903 10 A HA -0.027 4.285 4.320 -0.013 0.000 0.219 10 A C 2.535 180.117 177.584 -0.003 0.000 1.191 10 A CA 2.944 54.978 52.037 -0.005 0.000 0.638 10 A CB -1.196 17.814 19.000 0.016 0.000 0.823 10 A HN 1.276 nan 8.150 nan 0.000 0.451 11 A N -1.209 121.607 122.820 -0.007 0.000 1.930 11 A HA -0.030 4.282 4.320 -0.013 0.000 0.217 11 A C 2.256 179.849 177.584 0.016 0.000 1.175 11 A CA 1.694 53.747 52.037 0.027 0.000 0.627 11 A CB -0.471 18.519 19.000 -0.016 0.000 0.815 11 A HN 0.549 nan 8.150 nan 0.000 0.443 12 M N -1.031 118.496 119.600 -0.121 0.000 2.175 12 M HA -0.104 4.369 4.480 -0.013 0.000 0.264 12 M C 2.255 178.485 176.300 -0.117 0.000 1.063 12 M CA 1.380 56.566 55.300 -0.189 0.000 1.119 12 M CB -0.238 32.204 32.600 -0.263 0.000 1.377 12 M HN 0.360 nan 8.290 nan 0.000 0.415 13 K N 0.196 120.556 120.400 -0.066 0.000 2.002 13 K HA -0.159 4.153 4.320 -0.013 0.000 0.209 13 K C 2.240 178.815 176.600 -0.042 0.000 1.048 13 K CA 1.208 57.472 56.287 -0.039 0.000 0.930 13 K CB -0.145 32.347 32.500 -0.013 0.000 0.714 13 K HN 0.138 nan 8.250 nan 0.000 0.438 14 R N 0.427 120.907 120.500 -0.034 0.000 2.105 14 R HA -0.145 4.187 4.340 -0.013 0.000 0.239 14 R C 1.416 177.600 176.300 -0.192 0.000 1.135 14 R CA 1.631 57.679 56.100 -0.087 0.000 0.967 14 R CB -0.437 29.822 30.300 -0.068 0.000 0.861 14 R HN 0.370 nan 8.270 nan 0.000 0.442 15 H N -1.255 117.741 119.070 -0.125 0.000 2.556 15 H HA 0.114 4.662 4.556 -0.014 0.000 0.273 15 H C 0.986 176.197 175.328 -0.194 0.000 1.030 15 H CA 0.732 56.683 56.048 -0.162 0.000 1.156 15 H CB -0.014 29.620 29.762 -0.214 0.000 1.326 15 H HN 0.548 nan 8.280 nan 0.000 0.609 16 G N 0.328 109.077 108.800 -0.086 0.000 2.168 16 G HA2 -0.320 3.632 3.960 -0.013 0.000 0.257 16 G HA3 -0.320 3.632 3.960 -0.013 0.000 0.257 16 G C 1.005 175.852 174.900 -0.089 0.000 0.997 16 G CA 0.539 45.596 45.100 -0.072 0.000 0.708 16 G HN 0.488 nan 8.290 nan 0.000 0.520 17 L N -0.204 120.896 121.223 -0.204 0.000 2.418 17 L HA 0.136 4.468 4.340 -0.013 0.000 0.218 17 L C 1.374 178.195 176.870 -0.083 0.000 1.125 17 L CA 0.410 55.036 54.840 -0.357 0.000 0.835 17 L CB -0.016 41.542 42.059 -0.834 0.000 0.953 17 L HN 0.290 nan 8.230 nan 0.000 0.454 18 D N 0.849 121.265 120.400 0.027 0.000 2.434 18 D HA -0.076 4.556 4.640 -0.013 0.000 0.252 18 D C 0.692 177.108 176.300 0.194 0.000 1.185 18 D CA 0.445 54.532 54.000 0.145 0.000 0.886 18 D CB 0.262 41.113 40.800 0.084 0.000 1.148 18 D HN 0.043 nan 8.370 nan 0.000 0.483 19 N N 2.111 120.971 118.700 0.268 0.000 2.732 19 N HA -0.319 4.413 4.740 -0.013 0.000 0.250 19 N C -0.646 174.995 175.510 0.218 0.000 1.097 19 N CA 0.479 53.657 53.050 0.213 0.000 0.812 19 N CB -1.764 36.788 38.487 0.107 0.000 1.148 19 N HN 0.560 nan 8.380 nan 0.000 0.572 20 Y N 2.257 122.700 120.300 0.238 0.000 2.620 20 Y HA 0.023 4.565 4.550 -0.012 0.000 0.330 20 Y C 1.392 177.470 175.900 0.298 0.000 1.186 20 Y CA 0.457 58.679 58.100 0.203 0.000 1.467 20 Y CB 0.468 39.005 38.460 0.128 0.000 1.262 20 Y HN 0.034 nan 8.280 nan 0.000 0.550 21 R N 3.681 123.924 120.500 -0.428 0.000 3.932 21 R HA -0.223 4.109 4.340 -0.013 0.000 0.318 21 R C 0.988 177.195 176.300 -0.155 0.000 1.219 21 R CA 1.153 57.116 56.100 -0.229 0.000 0.889 21 R CB -2.101 28.185 30.300 -0.024 0.000 1.309 21 R HN 1.532 nan 8.270 nan 0.000 0.537 22 G N -1.720 107.005 108.800 -0.125 0.000 2.141 22 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.231 22 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.231 22 G C -0.353 174.336 174.900 -0.353 0.000 0.984 22 G CA 0.226 45.185 45.100 -0.235 0.000 0.660 22 G HN 0.308 nan 8.290 nan 0.000 0.525 23 Y N 1.978 122.294 120.300 0.027 0.000 2.353 23 Y HA 0.569 5.112 4.550 -0.013 0.000 0.340 23 Y C 1.139 177.095 175.900 0.094 0.000 0.972 23 Y CA -0.324 57.738 58.100 -0.062 0.000 1.157 23 Y CB 1.320 39.556 38.460 -0.374 0.000 1.157 23 Y HN 0.383 nan 8.280 nan 0.000 0.495 24 S N 3.790 119.596 115.700 0.177 0.000 2.559 24 S HA -0.083 4.379 4.470 -0.013 0.000 0.282 24 S C 1.442 176.214 174.600 0.288 0.000 1.336 24 S CA -0.489 57.828 58.200 0.196 0.000 1.037 24 S CB 0.503 63.792 63.200 0.149 0.000 0.853 24 S HN 0.939 nan 8.310 nan 0.000 0.523 25 L N 3.360 124.756 121.223 0.288 0.000 2.051 25 L HA -0.107 4.225 4.340 -0.013 0.000 0.214 25 L C 2.548 179.588 176.870 0.283 0.000 1.076 25 L CA 2.118 57.146 54.840 0.313 0.000 0.758 25 L CB -1.325 40.839 42.059 0.174 0.000 0.890 25 L HN 1.036 nan 8.230 nan 0.000 0.433 26 G N -0.768 108.169 108.800 0.228 0.000 2.450 26 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.220 26 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.220 26 G C 1.359 176.374 174.900 0.192 0.000 1.130 26 G CA 0.739 45.989 45.100 0.249 0.000 0.760 26 G HN 0.404 nan 8.290 nan 0.000 0.557 27 N N 0.068 118.840 118.700 0.121 0.000 2.166 27 N HA -0.105 4.627 4.740 -0.013 0.000 0.186 27 N C 1.944 177.302 175.510 -0.252 0.000 1.019 27 N CA 1.085 54.125 53.050 -0.016 0.000 0.856 27 N CB -0.232 38.162 38.487 -0.154 0.000 0.993 27 N HN 0.619 nan 8.380 nan 0.000 0.426 28 W N 0.681 121.913 121.300 -0.113 0.000 2.453 28 W HA 0.009 4.662 4.660 -0.013 0.000 0.289 28 W C 2.261 178.641 176.519 -0.232 0.000 1.215 28 W CA -0.090 57.111 57.345 -0.240 0.000 1.297 28 W CB -0.502 28.830 29.460 -0.213 0.000 1.113 28 W HN -0.196 nan 8.180 nan 0.000 0.551 29 V N -0.437 119.512 119.914 0.059 0.000 2.453 29 V HA -0.304 3.808 4.120 -0.013 0.000 0.247 29 V C 2.155 178.097 176.094 -0.254 0.000 1.048 29 V CA 1.627 63.913 62.300 -0.022 0.000 1.049 29 V CB -1.092 30.756 31.823 0.041 0.000 0.672 29 V HN 0.420 nan 8.190 nan 0.000 0.457 30 c N 0.646 118.975 118.600 -0.453 0.000 2.436 30 c HA -0.116 4.446 4.570 -0.013 0.000 0.277 30 c C 3.126 176.985 174.090 -0.384 0.000 1.241 30 c CA 1.044 56.876 56.329 -0.829 0.000 1.721 30 c CB -1.173 40.993 42.510 -0.573 0.000 2.043 30 c HN 0.570 nan 8.230 nan 0.000 0.472 31 A N 0.437 123.167 122.820 -0.150 0.000 1.908 31 A HA 0.051 4.363 4.320 -0.013 0.000 0.218 31 A C 2.479 179.963 177.584 -0.166 0.000 1.181 31 A CA 2.455 54.441 52.037 -0.086 0.000 0.627 31 A CB -1.245 17.564 19.000 -0.318 0.000 0.818 31 A HN 0.932 nan 8.150 nan 0.000 0.445 32 A N -0.182 122.519 122.820 -0.198 0.000 1.969 32 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 32 A C 2.033 179.449 177.584 -0.281 0.000 1.169 32 A CA 2.314 54.267 52.037 -0.141 0.000 0.635 32 A CB -0.379 18.623 19.000 0.005 0.000 0.810 32 A HN 0.541 nan 8.150 nan 0.000 0.445 33 K N -0.162 119.880 120.400 -0.597 0.000 1.985 33 K HA -0.061 4.251 4.320 -0.013 0.000 0.210 33 K C 1.326 177.421 176.600 -0.842 0.000 1.047 33 K CA 1.949 57.477 56.287 -1.266 0.000 0.932 33 K CB -0.765 30.760 32.500 -1.626 0.000 0.716 33 K HN 0.392 nan 8.250 nan 0.000 0.439 34 F N 0.268 120.003 119.950 -0.359 0.000 2.699 34 F HA 0.040 4.560 4.527 -0.011 0.000 0.298 34 F C 1.938 177.668 175.800 -0.116 0.000 1.154 34 F CA 0.120 58.005 58.000 -0.193 0.000 1.457 34 F CB 0.166 39.084 39.000 -0.135 0.000 1.106 34 F HN 0.220 nan 8.300 nan 0.000 0.585 35 E N 0.190 120.399 120.200 0.015 0.000 2.110 35 E HA -0.046 4.296 4.350 -0.013 0.000 0.193 35 E C 1.859 178.467 176.600 0.013 0.000 0.950 35 E CA 1.353 57.781 56.400 0.047 0.000 0.840 35 E CB 0.053 29.769 29.700 0.027 0.000 0.809 35 E HN 0.118 nan 8.360 nan 0.000 0.465 36 S N -1.214 114.454 115.700 -0.053 0.000 2.787 36 S HA 0.217 4.679 4.470 -0.013 0.000 0.255 36 S C 0.132 174.679 174.600 -0.088 0.000 1.051 36 S CA 0.198 58.373 58.200 -0.041 0.000 1.124 36 S CB 0.021 63.227 63.200 0.010 0.000 1.104 36 S HN 0.171 nan 8.310 nan 0.000 0.623 37 N N 1.247 119.798 118.700 -0.248 0.000 2.735 37 N HA -0.206 4.526 4.740 -0.013 0.000 0.248 37 N C -0.461 174.923 175.510 -0.210 0.000 1.083 37 N CA 0.831 53.663 53.050 -0.364 0.000 0.703 37 N CB -2.267 36.122 38.487 -0.164 0.000 1.005 37 N HN 0.501 nan 8.380 nan 0.000 0.550 38 F N -3.655 116.264 119.950 -0.050 0.000 3.048 38 F HA -0.291 4.228 4.527 -0.014 0.000 0.287 38 F C 0.827 176.682 175.800 0.090 0.000 0.796 38 F CA 0.875 58.880 58.000 0.008 0.000 1.111 38 F CB -2.067 36.955 39.000 0.038 0.000 1.320 38 F HN 0.443 nan 8.300 nan 0.000 0.430 39 N N 0.663 119.477 118.700 0.191 0.000 2.457 39 N HA 0.281 5.013 4.740 -0.013 0.000 0.250 39 N C 1.120 176.709 175.510 0.131 0.000 0.982 39 N CA 0.540 53.679 53.050 0.148 0.000 0.941 39 N CB 1.132 39.669 38.487 0.083 0.000 1.120 39 N HN 0.191 nan 8.380 nan 0.000 0.505 40 T N 0.663 115.315 114.554 0.163 0.000 3.007 40 T HA -0.089 4.253 4.350 -0.013 0.000 0.270 40 T C 0.994 175.759 174.700 0.108 0.000 1.107 40 T CA 1.100 63.282 62.100 0.138 0.000 1.118 40 T CB -0.082 68.891 68.868 0.175 0.000 0.889 40 T HN 0.538 nan 8.240 nan 0.000 0.506 41 Q N 0.660 120.515 119.800 0.092 0.000 2.444 41 Q HA 0.378 4.710 4.340 -0.013 0.000 0.206 41 Q C 0.967 177.006 176.000 0.064 0.000 0.948 41 Q CA 0.018 55.867 55.803 0.077 0.000 0.946 41 Q CB 0.022 28.796 28.738 0.060 0.000 1.027 41 Q HN 0.740 nan 8.270 nan 0.000 0.513 42 A N 1.778 124.633 122.820 0.058 0.000 2.511 42 A HA 0.262 4.574 4.320 -0.013 0.000 0.242 42 A C 0.430 178.013 177.584 -0.001 0.000 1.069 42 A CA 0.379 52.434 52.037 0.029 0.000 0.763 42 A CB 0.164 19.185 19.000 0.034 0.000 1.001 42 A HN 0.238 nan 8.150 nan 0.000 0.498 43 T N 0.096 114.616 114.554 -0.055 0.000 2.900 43 T HA 0.719 5.061 4.350 -0.013 0.000 0.303 43 T C -1.084 173.535 174.700 -0.134 0.000 1.142 43 T CA -1.102 60.892 62.100 -0.177 0.000 1.007 43 T CB 1.670 70.400 68.868 -0.229 0.000 1.156 43 T HN 0.600 nan 8.240 nan 0.000 0.490 44 N N 0.817 119.411 118.700 -0.176 0.000 2.493 44 N HA 0.301 5.033 4.740 -0.013 0.000 0.279 44 N C -1.369 174.079 175.510 -0.104 0.000 1.082 44 N CA -0.674 52.317 53.050 -0.098 0.000 0.963 44 N CB 3.080 41.543 38.487 -0.041 0.000 1.627 44 N HN 0.674 nan 8.380 nan 0.000 0.499 45 R N 1.324 121.781 120.500 -0.071 0.000 2.390 45 R HA 0.314 4.647 4.340 -0.013 0.000 0.291 45 R C -0.421 175.871 176.300 -0.013 0.000 1.070 45 R CA -0.113 55.961 56.100 -0.044 0.000 1.014 45 R CB 0.557 30.839 30.300 -0.030 0.000 1.007 45 R HN 0.531 nan 8.270 nan 0.000 0.466 46 N N -0.126 118.575 118.700 0.002 0.000 2.477 46 N HA 0.143 4.876 4.740 -0.013 0.000 0.284 46 N C 0.712 176.228 175.510 0.012 0.000 1.182 46 N CA -0.425 52.635 53.050 0.017 0.000 0.949 46 N CB 1.496 40.005 38.487 0.037 0.000 1.204 46 N HN 0.652 nan 8.380 nan 0.000 0.526 47 T N -2.337 112.225 114.554 0.014 0.000 2.737 47 T HA -0.256 4.086 4.350 -0.013 0.000 0.269 47 T C 1.153 175.856 174.700 0.005 0.000 1.040 47 T CA 1.609 63.715 62.100 0.009 0.000 1.142 47 T CB -0.375 68.500 68.868 0.012 0.000 0.861 47 T HN 0.733 nan 8.240 nan 0.000 0.456 48 D N 1.345 121.750 120.400 0.008 0.000 2.349 48 D HA 0.159 4.791 4.640 -0.013 0.000 0.224 48 D C 1.710 178.002 176.300 -0.014 0.000 1.029 48 D CA 0.817 54.815 54.000 -0.003 0.000 0.879 48 D CB -0.623 40.178 40.800 0.002 0.000 0.906 48 D HN 0.672 nan 8.370 nan 0.000 0.528 49 G N 0.456 109.254 108.800 -0.004 0.000 2.194 49 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.236 49 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.236 49 G C 0.439 175.343 174.900 0.006 0.000 0.987 49 G CA 0.460 45.558 45.100 -0.004 0.000 0.635 49 G HN 0.815 nan 8.290 nan 0.000 0.520 50 S N -0.306 115.399 115.700 0.008 0.000 2.596 50 S HA 0.679 5.141 4.470 -0.013 0.000 0.260 50 S C 0.123 174.756 174.600 0.056 0.000 1.336 50 S CA 1.088 59.312 58.200 0.040 0.000 0.993 50 S CB 1.787 65.008 63.200 0.035 0.000 0.923 50 S HN 0.771 nan 8.310 nan 0.000 0.567 51 T N 1.192 115.812 114.554 0.109 0.000 2.903 51 T HA 0.504 4.846 4.350 -0.013 0.000 0.299 51 T C -1.685 173.007 174.700 -0.015 0.000 1.093 51 T CA -0.635 61.444 62.100 -0.034 0.000 1.002 51 T CB 1.579 70.376 68.868 -0.118 0.000 1.127 51 T HN 0.669 nan 8.240 nan 0.000 0.488 52 D N 1.030 121.312 120.400 -0.196 0.000 2.185 52 D HA 0.557 5.189 4.640 -0.013 0.000 0.247 52 D C -1.120 175.033 176.300 -0.246 0.000 1.027 52 D CA 0.062 54.048 54.000 -0.023 0.000 0.861 52 D CB 0.979 41.802 40.800 0.039 0.000 1.202 52 D HN 0.417 nan 8.370 nan 0.000 0.453 53 Y N 0.282 120.650 120.300 0.115 0.000 2.421 53 Y HA 0.559 5.100 4.550 -0.015 0.000 0.339 53 Y C 0.901 176.856 175.900 0.092 0.000 0.996 53 Y CA -0.735 57.423 58.100 0.095 0.000 1.046 53 Y CB 2.344 40.857 38.460 0.089 0.000 1.226 53 Y HN 0.623 nan 8.280 nan 0.000 0.445 54 G N 1.482 110.416 108.800 0.222 0.000 2.660 54 G HA2 -0.260 3.693 3.960 -0.013 0.000 0.247 54 G HA3 -0.260 3.693 3.960 -0.013 0.000 0.247 54 G C 0.186 175.146 174.900 0.101 0.000 1.328 54 G CA -0.173 45.015 45.100 0.146 0.000 0.884 54 G HN 0.761 nan 8.290 nan 0.000 0.531 55 I N -0.941 119.670 120.570 0.067 0.000 2.361 55 I HA 0.025 4.187 4.170 -0.013 0.000 0.251 55 I C 2.080 178.203 176.117 0.010 0.000 1.133 55 I CA 1.508 62.829 61.300 0.035 0.000 1.413 55 I CB -0.038 37.945 38.000 -0.027 0.000 1.073 55 I HN 0.359 nan 8.210 nan 0.000 0.424 56 L N 0.316 121.557 121.223 0.031 0.000 2.728 56 L HA 0.256 4.588 4.340 -0.013 0.000 0.238 56 L C 0.397 177.428 176.870 0.268 0.000 1.143 56 L CA 0.279 55.149 54.840 0.050 0.000 0.937 56 L CB -0.617 41.457 42.059 0.025 0.000 1.225 56 L HN 0.234 nan 8.230 nan 0.000 0.507 57 Q N 0.640 120.569 119.800 0.214 0.000 2.431 57 Q HA -0.221 4.111 4.340 -0.013 0.000 0.344 57 Q C -0.041 176.139 176.000 0.301 0.000 1.384 57 Q CA 0.762 56.710 55.803 0.241 0.000 0.984 57 Q CB -1.714 27.151 28.738 0.212 0.000 1.204 57 Q HN 0.364 nan 8.270 nan 0.000 0.392 58 I N 0.944 121.695 120.570 0.301 0.000 2.588 58 I HA 0.035 4.197 4.170 -0.013 0.000 0.283 58 I C 1.357 177.713 176.117 0.398 0.000 1.119 58 I CA 0.151 61.618 61.300 0.279 0.000 1.419 58 I CB 0.449 38.573 38.000 0.207 0.000 1.394 58 I HN 0.171 nan 8.210 nan 0.000 0.562 59 N N 3.325 122.314 118.700 0.483 0.000 2.529 59 N HA 0.024 4.756 4.740 -0.013 0.000 0.278 59 N C 0.914 176.685 175.510 0.435 0.000 1.146 59 N CA -0.023 53.313 53.050 0.477 0.000 0.980 59 N CB 1.187 39.962 38.487 0.480 0.000 1.124 59 N HN 0.735 nan 8.380 nan 0.000 0.458 60 S N 2.761 118.653 115.700 0.320 0.000 2.562 60 S HA -0.041 4.421 4.470 -0.013 0.000 0.221 60 S C 1.627 176.219 174.600 -0.013 0.000 0.975 60 S CA 0.156 58.454 58.200 0.164 0.000 0.918 60 S CB 0.092 63.420 63.200 0.213 0.000 0.772 60 S HN 0.705 nan 8.310 nan 0.000 0.531 61 R N -0.247 120.194 120.500 -0.100 0.000 2.153 61 R HA 0.104 4.436 4.340 -0.013 0.000 0.218 61 R C 1.011 176.868 176.300 -0.737 0.000 1.072 61 R CA 1.376 57.199 56.100 -0.460 0.000 0.990 61 R CB -0.091 29.842 30.300 -0.612 0.000 0.889 61 R HN 0.615 nan 8.270 nan 0.000 0.452 62 W N -2.665 118.432 121.300 -0.338 0.000 3.792 62 W HA 0.307 4.959 4.660 -0.014 0.000 0.217 62 W C 1.283 177.327 176.519 -0.793 0.000 1.098 62 W CA -0.724 56.201 57.345 -0.699 0.000 1.657 62 W CB -0.478 28.237 29.460 -1.242 0.000 0.773 62 W HN -0.061 nan 8.180 nan 0.000 0.836 63 W N 1.089 122.525 121.300 0.227 0.000 2.523 63 W HA 0.222 4.874 4.660 -0.013 0.000 0.278 63 W C 0.791 177.341 176.519 0.051 0.000 1.236 63 W CA 0.585 58.000 57.345 0.116 0.000 1.306 63 W CB -0.240 29.280 29.460 0.099 0.000 1.101 63 W HN -0.236 nan 8.180 nan 0.000 0.577 64 c N -0.708 118.011 118.600 0.199 0.000 3.082 64 c HA 0.544 5.106 4.570 -0.013 0.000 0.324 64 c C -0.726 173.344 174.090 -0.034 0.000 1.210 64 c CA -1.531 54.833 56.329 0.059 0.000 1.366 64 c CB 0.691 43.197 42.510 -0.007 0.000 1.756 64 c HN 0.141 nan 8.230 nan 0.000 0.485 65 N N 1.579 120.243 118.700 -0.061 0.000 2.422 65 N HA 0.444 5.176 4.740 -0.013 0.000 0.264 65 N C 0.321 175.755 175.510 -0.128 0.000 1.063 65 N CA 0.134 53.137 53.050 -0.078 0.000 0.959 65 N CB 0.943 39.398 38.487 -0.053 0.000 1.087 65 N HN 0.863 nan 8.380 nan 0.000 0.483 66 D N 2.034 122.366 120.400 -0.113 0.000 2.469 66 D HA 0.170 4.802 4.640 -0.013 0.000 0.215 66 D C 0.971 177.260 176.300 -0.018 0.000 1.154 66 D CA 0.006 53.949 54.000 -0.095 0.000 0.832 66 D CB -0.500 40.256 40.800 -0.073 0.000 1.008 66 D HN 0.652 nan 8.370 nan 0.000 0.506 67 G N 2.280 111.064 108.800 -0.026 0.000 2.187 67 G HA2 -0.391 3.561 3.960 -0.013 0.000 0.261 67 G HA3 -0.391 3.561 3.960 -0.013 0.000 0.261 67 G C 0.802 175.699 174.900 -0.005 0.000 1.000 67 G CA 0.762 45.853 45.100 -0.016 0.000 0.718 67 G HN 0.677 nan 8.290 nan 0.000 0.519 68 R N -1.550 118.954 120.500 0.006 0.000 2.569 68 R HA 0.366 4.698 4.340 -0.013 0.000 0.422 68 R C -0.319 175.982 176.300 0.003 0.000 0.980 68 R CA 0.240 56.345 56.100 0.008 0.000 1.164 68 R CB -0.023 30.292 30.300 0.026 0.000 1.520 68 R HN 0.162 nan 8.270 nan 0.000 0.567 69 T N 2.238 116.785 114.554 -0.011 0.000 2.893 69 T HA 0.259 4.601 4.350 -0.013 0.000 0.324 69 T C -2.158 172.495 174.700 -0.077 0.000 1.082 69 T CA -1.680 60.397 62.100 -0.040 0.000 0.983 69 T CB 1.863 70.714 68.868 -0.029 0.000 1.005 69 T HN -0.092 nan 8.240 nan 0.000 0.475 70 P HA -0.096 nan 4.420 nan 0.000 0.216 70 P C 1.848 179.075 177.300 -0.122 0.000 1.150 70 P CA 0.879 63.925 63.100 -0.090 0.000 0.843 70 P CB 0.017 31.674 31.700 -0.072 0.000 0.787 71 G N -0.808 107.890 108.800 -0.170 0.000 2.443 71 G HA2 -0.169 3.784 3.960 -0.013 0.000 0.219 71 G HA3 -0.169 3.784 3.960 -0.013 0.000 0.219 71 G C 0.591 175.338 174.900 -0.255 0.000 1.131 71 G CA 0.074 45.040 45.100 -0.225 0.000 0.775 71 G HN 0.220 nan 8.290 nan 0.000 0.547 72 S N 0.532 116.083 115.700 -0.248 0.000 4.357 72 S HA -0.079 4.383 4.470 -0.013 0.000 0.524 72 S C 0.663 175.150 174.600 -0.189 0.000 1.014 72 S CA 0.550 58.610 58.200 -0.234 0.000 1.149 72 S CB -0.095 63.019 63.200 -0.144 0.000 0.837 72 S HN 0.462 nan 8.310 nan 0.000 0.497 73 R N 2.683 123.050 120.500 -0.221 0.000 2.540 73 R HA 0.364 4.696 4.340 -0.013 0.000 0.287 73 R C 0.512 176.744 176.300 -0.114 0.000 0.980 73 R CA -0.425 55.595 56.100 -0.134 0.000 0.966 73 R CB 0.887 31.125 30.300 -0.103 0.000 1.106 73 R HN 0.674 nan 8.270 nan 0.000 0.480 74 N N 4.406 123.073 118.700 -0.055 0.000 2.813 74 N HA 0.038 4.770 4.740 -0.013 0.000 0.282 74 N C 0.176 175.709 175.510 0.037 0.000 1.748 74 N CA -0.141 52.904 53.050 -0.008 0.000 0.860 74 N CB 0.557 39.037 38.487 -0.011 0.000 1.204 74 N HN 0.350 nan 8.380 nan 0.000 0.490 75 L N 0.395 121.645 121.223 0.045 0.000 2.265 75 L HA -0.099 4.233 4.340 -0.013 0.000 0.215 75 L C 1.838 178.838 176.870 0.217 0.000 1.117 75 L CA 1.116 56.025 54.840 0.116 0.000 0.782 75 L CB -1.196 40.913 42.059 0.083 0.000 0.914 75 L HN 0.642 nan 8.230 nan 0.000 0.441 76 c N -1.478 117.278 118.600 0.260 0.000 2.563 76 c HA 0.141 4.703 4.570 -0.013 0.000 0.268 76 c C 1.365 175.521 174.090 0.111 0.000 1.365 76 c CA -0.911 55.544 56.329 0.210 0.000 1.754 76 c CB -1.130 41.505 42.510 0.208 0.000 1.932 76 c HN 0.589 nan 8.230 nan 0.000 0.536 77 N N 1.022 119.774 118.700 0.087 0.000 2.686 77 N HA -0.189 4.543 4.740 -0.013 0.000 0.261 77 N C -0.928 174.602 175.510 0.033 0.000 1.001 77 N CA 0.696 53.774 53.050 0.047 0.000 0.764 77 N CB -0.626 37.884 38.487 0.039 0.000 0.898 77 N HN 0.485 nan 8.380 nan 0.000 0.544 78 I N 0.757 121.345 120.570 0.030 0.000 2.802 78 I HA 0.492 4.654 4.170 -0.013 0.000 0.298 78 I C -2.329 173.775 176.117 -0.021 0.000 1.176 78 I CA -2.254 59.050 61.300 0.008 0.000 1.025 78 I CB 2.308 40.317 38.000 0.016 0.000 1.243 78 I HN -0.098 nan 8.210 nan 0.000 0.424 79 P HA 0.234 nan 4.420 nan 0.000 0.285 79 P C 0.623 177.847 177.300 -0.127 0.000 1.259 79 P CA -0.192 62.861 63.100 -0.078 0.000 0.794 79 P CB 0.788 32.456 31.700 -0.053 0.000 0.940 80 c N 1.595 120.042 118.600 -0.256 0.000 2.403 80 c HA -0.175 4.387 4.570 -0.013 0.000 0.277 80 c C 2.883 176.779 174.090 -0.325 0.000 1.248 80 c CA 2.085 58.119 56.329 -0.491 0.000 1.762 80 c CB -1.865 39.926 42.510 -1.197 0.000 2.014 80 c HN 0.705 nan 8.230 nan 0.000 0.486 81 S N 2.098 117.680 115.700 -0.196 0.000 2.387 81 S HA -0.197 4.266 4.470 -0.013 0.000 0.230 81 S C 1.969 176.568 174.600 -0.001 0.000 1.035 81 S CA 1.519 59.697 58.200 -0.036 0.000 1.014 81 S CB -0.679 62.513 63.200 -0.013 0.000 0.836 81 S HN 0.695 nan 8.310 nan 0.000 0.466 82 A N 1.638 124.443 122.820 -0.025 0.000 2.024 82 A HA 0.105 4.417 4.320 -0.013 0.000 0.220 82 A C 2.196 179.787 177.584 0.012 0.000 1.164 82 A CA 1.347 53.381 52.037 -0.005 0.000 0.643 82 A CB -0.755 18.236 19.000 -0.014 0.000 0.806 82 A HN 0.596 nan 8.150 nan 0.000 0.451 83 L N -0.943 120.292 121.223 0.019 0.000 2.492 83 L HA 0.086 4.418 4.340 -0.013 0.000 0.223 83 L C 1.532 178.451 176.870 0.081 0.000 1.132 83 L CA 0.213 55.082 54.840 0.047 0.000 0.850 83 L CB -0.120 41.983 42.059 0.073 0.000 0.966 83 L HN 0.372 nan 8.230 nan 0.000 0.454 84 L N -1.082 120.195 121.223 0.091 0.000 2.607 84 L HA 0.109 4.441 4.340 -0.013 0.000 0.228 84 L C 1.421 178.339 176.870 0.081 0.000 1.123 84 L CA -0.173 54.730 54.840 0.105 0.000 0.890 84 L CB -0.082 42.054 42.059 0.128 0.000 1.103 84 L HN 0.210 nan 8.230 nan 0.000 0.468 85 S N -1.179 114.558 115.700 0.061 0.000 2.614 85 S HA 0.121 4.583 4.470 -0.013 0.000 0.265 85 S C 1.210 175.851 174.600 0.069 0.000 1.303 85 S CA -0.332 57.898 58.200 0.051 0.000 1.000 85 S CB 1.569 64.790 63.200 0.034 0.000 0.935 85 S HN 0.138 nan 8.310 nan 0.000 0.551 86 S N 0.281 116.016 115.700 0.059 0.000 2.515 86 S HA 0.021 4.483 4.470 -0.013 0.000 0.231 86 S C 0.459 175.133 174.600 0.125 0.000 0.987 86 S CA 0.352 58.598 58.200 0.077 0.000 0.936 86 S CB -0.472 62.728 63.200 -0.001 0.000 0.766 86 S HN 0.835 nan 8.310 nan 0.000 0.528 87 D N 1.747 122.196 120.400 0.081 0.000 2.249 87 D HA 0.166 4.799 4.640 -0.013 0.000 0.246 87 D C 0.816 177.128 176.300 0.019 0.000 1.114 87 D CA -0.440 53.602 54.000 0.069 0.000 0.854 87 D CB 0.942 41.769 40.800 0.046 0.000 1.132 87 D HN 0.302 nan 8.370 nan 0.000 0.461 88 I N 0.963 121.500 120.570 -0.055 0.000 3.812 88 I HA 0.042 4.204 4.170 -0.013 0.000 0.320 88 I C 1.224 177.157 176.117 -0.307 0.000 1.276 88 I CA -0.330 60.860 61.300 -0.185 0.000 1.164 88 I CB 0.036 37.842 38.000 -0.323 0.000 1.009 88 I HN 0.098 nan 8.210 nan 0.000 0.431 89 T N 1.898 116.294 114.554 -0.263 0.000 2.684 89 T HA -0.189 4.153 4.350 -0.013 0.000 0.267 89 T C 2.153 176.767 174.700 -0.144 0.000 1.036 89 T CA 2.149 64.112 62.100 -0.228 0.000 1.148 89 T CB -0.214 68.662 68.868 0.013 0.000 0.863 89 T HN 0.640 nan 8.240 nan 0.000 0.436 90 A N 1.067 123.835 122.820 -0.086 0.000 1.933 90 A HA -0.084 4.228 4.320 -0.013 0.000 0.218 90 A C 2.612 180.153 177.584 -0.071 0.000 1.175 90 A CA 1.940 53.943 52.037 -0.056 0.000 0.628 90 A CB -0.772 18.212 19.000 -0.026 0.000 0.814 90 A HN 0.445 nan 8.150 nan 0.000 0.444 91 S N -0.585 115.058 115.700 -0.095 0.000 2.368 91 S HA -0.105 4.357 4.470 -0.013 0.000 0.224 91 S C 1.914 176.419 174.600 -0.158 0.000 1.029 91 S CA 1.294 59.437 58.200 -0.094 0.000 0.988 91 S CB -0.420 62.722 63.200 -0.097 0.000 0.838 91 S HN 0.341 nan 8.310 nan 0.000 0.462 92 V N 2.850 122.611 119.914 -0.255 0.000 2.237 92 V HA -0.196 3.916 4.120 -0.013 0.000 0.245 92 V C 2.261 178.190 176.094 -0.276 0.000 1.046 92 V CA 1.761 63.853 62.300 -0.346 0.000 1.007 92 V CB -0.859 30.714 31.823 -0.417 0.000 0.638 92 V HN 0.384 nan 8.190 nan 0.000 0.445 93 N N -0.673 117.910 118.700 -0.195 0.000 2.091 93 N HA -0.222 4.510 4.740 -0.013 0.000 0.193 93 N C 1.808 177.246 175.510 -0.120 0.000 1.021 93 N CA 1.942 54.907 53.050 -0.141 0.000 0.862 93 N CB -0.781 37.662 38.487 -0.075 0.000 1.018 93 N HN 0.618 nan 8.380 nan 0.000 0.429 94 c N 0.096 118.637 118.600 -0.099 0.000 2.492 94 c HA 0.316 4.878 4.570 -0.013 0.000 0.279 94 c C 2.651 176.652 174.090 -0.149 0.000 1.335 94 c CA 0.684 56.966 56.329 -0.078 0.000 1.734 94 c CB -1.209 41.280 42.510 -0.036 0.000 2.027 94 c HN 0.456 nan 8.230 nan 0.000 0.496 95 A N 0.475 123.233 122.820 -0.105 0.000 2.019 95 A HA -0.152 4.160 4.320 -0.013 0.000 0.219 95 A C 2.228 179.840 177.584 0.046 0.000 1.164 95 A CA 1.579 53.639 52.037 0.038 0.000 0.644 95 A CB -0.536 18.451 19.000 -0.023 0.000 0.805 95 A HN 0.749 nan 8.150 nan 0.000 0.449 96 K N -0.179 120.139 120.400 -0.137 0.000 2.025 96 K HA -0.107 4.205 4.320 -0.013 0.000 0.207 96 K C 1.984 178.629 176.600 0.076 0.000 1.049 96 K CA 1.366 57.563 56.287 -0.151 0.000 0.933 96 K CB -0.187 32.048 32.500 -0.441 0.000 0.714 96 K HN 0.390 nan 8.250 nan 0.000 0.438 97 K N 0.716 121.105 120.400 -0.018 0.000 2.097 97 K HA -0.116 4.196 4.320 -0.013 0.000 0.206 97 K C 2.177 178.722 176.600 -0.093 0.000 1.049 97 K CA 1.120 57.409 56.287 0.003 0.000 0.933 97 K CB -0.152 32.361 32.500 0.021 0.000 0.717 97 K HN 0.114 nan 8.250 nan 0.000 0.442 98 I N 0.115 120.475 120.570 -0.348 0.000 2.162 98 I HA -0.241 3.921 4.170 -0.013 0.000 0.238 98 I C 2.304 178.269 176.117 -0.253 0.000 1.076 98 I CA 0.782 61.656 61.300 -0.710 0.000 1.353 98 I CB -0.175 37.183 38.000 -1.071 0.000 1.063 98 I HN -0.095 nan 8.210 nan 0.000 0.408 99 V N -0.249 119.655 119.914 -0.018 0.000 2.720 99 V HA -0.255 3.858 4.120 -0.013 0.000 0.256 99 V C 2.364 178.554 176.094 0.160 0.000 1.082 99 V CA 2.078 64.461 62.300 0.139 0.000 1.101 99 V CB -0.094 31.968 31.823 0.398 0.000 0.693 99 V HN 0.384 nan 8.190 nan 0.000 0.479 100 S N -0.031 115.774 115.700 0.174 0.000 2.461 100 S HA -0.084 4.378 4.470 -0.013 0.000 0.228 100 S C 1.345 175.996 174.600 0.086 0.000 1.005 100 S CA 1.127 59.413 58.200 0.143 0.000 0.942 100 S CB -0.173 63.131 63.200 0.174 0.000 0.776 100 S HN 0.770 nan 8.310 nan 0.000 0.514 101 D N -0.190 120.252 120.400 0.071 0.000 2.350 101 D HA 0.261 4.893 4.640 -0.013 0.000 0.213 101 D C 1.421 177.745 176.300 0.040 0.000 1.031 101 D CA 0.726 54.770 54.000 0.072 0.000 0.861 101 D CB 0.523 41.399 40.800 0.126 0.000 0.926 101 D HN 0.503 nan 8.370 nan 0.000 0.520 102 G N 0.867 109.684 108.800 0.027 0.000 4.003 102 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.204 102 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.204 102 G C 0.726 175.635 174.900 0.015 0.000 1.077 102 G CA -0.450 44.659 45.100 0.015 0.000 0.872 102 G HN 0.079 nan 8.290 nan 0.000 0.350 103 N N 2.182 120.880 118.700 -0.004 0.000 2.270 103 N HA 0.324 5.056 4.740 -0.013 0.000 0.198 103 N C 1.509 177.033 175.510 0.023 0.000 1.117 103 N CA 1.203 54.257 53.050 0.006 0.000 0.845 103 N CB 1.081 39.553 38.487 -0.026 0.000 0.980 103 N HN 1.070 nan 8.380 nan 0.000 0.486 104 G N 2.096 110.913 108.800 0.029 0.000 2.574 104 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.282 104 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.282 104 G C 0.726 175.531 174.900 -0.157 0.000 1.257 104 G CA 0.269 45.392 45.100 0.040 0.000 0.956 104 G HN 0.257 nan 8.290 nan 0.000 0.560 105 M N 1.450 120.732 119.600 -0.530 0.000 2.722 105 M HA 0.033 4.505 4.480 -0.013 0.000 0.238 105 M C 1.841 178.095 176.300 -0.076 0.000 1.098 105 M CA 0.445 55.375 55.300 -0.617 0.000 1.062 105 M CB -0.426 30.934 32.600 -2.067 0.000 1.573 105 M HN 0.439 nan 8.290 nan 0.000 0.531 106 N N 1.138 119.888 118.700 0.084 0.000 2.459 106 N HA -0.020 4.712 4.740 -0.013 0.000 0.181 106 N C 1.623 177.210 175.510 0.127 0.000 1.046 106 N CA 0.815 54.033 53.050 0.279 0.000 0.904 106 N CB 0.069 38.677 38.487 0.202 0.000 0.964 106 N HN 0.363 nan 8.380 nan 0.000 0.444 107 A N -0.217 122.572 122.820 -0.051 0.000 2.121 107 A HA -0.087 4.225 4.320 -0.013 0.000 0.218 107 A C 0.458 177.854 177.584 -0.315 0.000 1.154 107 A CA 0.449 52.312 52.037 -0.289 0.000 0.679 107 A CB -0.181 18.416 19.000 -0.672 0.000 0.795 107 A HN 0.265 nan 8.150 nan 0.000 0.458 108 W N 0.059 121.380 121.300 0.034 0.000 2.298 108 W HA 0.347 5.000 4.660 -0.012 0.000 0.327 108 W C 1.139 177.739 176.519 0.135 0.000 0.988 108 W CA -0.966 56.424 57.345 0.075 0.000 1.448 108 W CB 0.811 30.298 29.460 0.045 0.000 1.243 108 W HN 0.060 nan 8.180 nan 0.000 0.388 109 V N 4.743 124.797 119.914 0.234 0.000 2.277 109 V HA -0.377 3.735 4.120 -0.013 0.000 0.253 109 V C 2.033 178.206 176.094 0.131 0.000 1.067 109 V CA 3.307 65.696 62.300 0.149 0.000 1.047 109 V CB -0.444 31.438 31.823 0.098 0.000 0.649 109 V HN 0.528 nan 8.190 nan 0.000 0.447 110 A N -1.054 121.865 122.820 0.165 0.000 1.917 110 A HA -0.302 4.010 4.320 -0.013 0.000 0.219 110 A C 1.954 179.589 177.584 0.085 0.000 1.182 110 A CA 2.317 54.420 52.037 0.111 0.000 0.633 110 A CB -1.215 17.886 19.000 0.168 0.000 0.819 110 A HN 0.952 nan 8.150 nan 0.000 0.448 111 W N 0.466 121.792 121.300 0.043 0.000 2.378 111 W HA -0.171 4.480 4.660 -0.014 0.000 0.313 111 W C 2.440 178.954 176.519 -0.009 0.000 1.197 111 W CA 2.054 59.389 57.345 -0.017 0.000 1.304 111 W CB -0.364 29.062 29.460 -0.056 0.000 1.148 111 W HN 0.304 nan 8.180 nan 0.000 0.494 112 R N 0.305 120.755 120.500 -0.084 0.000 2.096 112 R HA -0.246 4.086 4.340 -0.013 0.000 0.240 112 R C 1.803 177.882 176.300 -0.368 0.000 1.139 112 R CA 2.252 58.158 56.100 -0.324 0.000 0.952 112 R CB -0.764 29.560 30.300 0.040 0.000 0.854 112 R HN 0.194 nan 8.270 nan 0.000 0.436 113 N N -0.093 118.476 118.700 -0.218 0.000 2.376 113 N HA -0.044 4.688 4.740 -0.013 0.000 0.177 113 N C 0.860 176.224 175.510 -0.243 0.000 1.024 113 N CA 1.024 53.957 53.050 -0.195 0.000 0.893 113 N CB 0.214 38.627 38.487 -0.122 0.000 0.980 113 N HN 0.374 nan 8.380 nan 0.000 0.439 114 R N -1.743 118.577 120.500 -0.300 0.000 2.509 114 R HA 0.372 4.704 4.340 -0.013 0.000 0.297 114 R C 0.684 176.829 176.300 -0.257 0.000 0.951 114 R CA -0.022 55.874 56.100 -0.341 0.000 1.103 114 R CB 0.374 30.324 30.300 -0.583 0.000 1.283 114 R HN 0.106 nan 8.270 nan 0.000 0.534 115 c N 0.443 118.821 118.600 -0.370 0.000 2.508 115 c HA 0.185 4.748 4.570 -0.013 0.000 0.407 115 c C 0.888 174.700 174.090 -0.464 0.000 1.494 115 c CA -0.387 55.749 56.329 -0.322 0.000 2.531 115 c CB -0.008 42.367 42.510 -0.225 0.000 2.480 115 c HN 0.280 nan 8.230 nan 0.000 0.614 116 K N 1.484 121.216 120.400 -1.113 0.000 2.438 116 K HA 0.240 4.552 4.320 -0.013 0.000 0.270 116 K C 0.926 177.342 176.600 -0.306 0.000 1.095 116 K CA 1.331 57.110 56.287 -0.847 0.000 1.174 116 K CB -0.540 31.327 32.500 -1.055 0.000 0.830 116 K HN 0.804 nan 8.250 nan 0.000 0.487 117 G N 2.654 111.394 108.800 -0.100 0.000 2.182 117 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.248 117 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.248 117 G C -0.014 174.876 174.900 -0.016 0.000 1.042 117 G CA 0.436 45.517 45.100 -0.032 0.000 0.775 117 G HN 0.848 nan 8.290 nan 0.000 0.501 118 T N -2.797 111.767 114.554 0.016 0.000 2.888 118 T HA 0.647 4.989 4.350 -0.013 0.000 0.288 118 T C -0.670 174.077 174.700 0.077 0.000 1.063 118 T CA 0.019 62.141 62.100 0.037 0.000 1.010 118 T CB 2.531 71.428 68.868 0.047 0.000 1.214 118 T HN 0.513 nan 8.240 nan 0.000 0.533 119 D N 1.779 122.225 120.400 0.076 0.000 2.443 119 D HA 0.161 4.794 4.640 -0.013 0.000 0.221 119 D C 1.391 177.766 176.300 0.124 0.000 1.097 119 D CA -0.753 53.294 54.000 0.078 0.000 0.865 119 D CB 1.223 42.045 40.800 0.036 0.000 1.034 119 D HN 0.517 nan 8.370 nan 0.000 0.511 120 V N 1.304 121.342 119.914 0.207 0.000 3.129 120 V HA -0.132 3.980 4.120 -0.013 0.000 0.259 120 V C 2.112 178.414 176.094 0.346 0.000 1.116 120 V CA 0.694 63.219 62.300 0.375 0.000 1.127 120 V CB -0.812 31.235 31.823 0.374 0.000 0.742 120 V HN 0.437 nan 8.190 nan 0.000 0.474 121 Q N 1.216 121.134 119.800 0.197 0.000 2.268 121 Q HA -0.220 4.113 4.340 -0.013 0.000 0.210 121 Q C 2.336 178.393 176.000 0.095 0.000 0.988 121 Q CA 1.958 57.846 55.803 0.142 0.000 0.883 121 Q CB -0.454 28.337 28.738 0.089 0.000 0.911 121 Q HN 0.820 nan 8.270 nan 0.000 0.430 122 A N -0.548 122.278 122.820 0.010 0.000 2.125 122 A HA -0.153 4.159 4.320 -0.013 0.000 0.219 122 A C 1.270 178.737 177.584 -0.196 0.000 1.156 122 A CA 0.665 52.615 52.037 -0.144 0.000 0.671 122 A CB -0.696 18.122 19.000 -0.303 0.000 0.794 122 A HN 0.527 nan 8.150 nan 0.000 0.459 123 W N -0.064 121.281 121.300 0.075 0.000 2.576 123 W HA 0.128 4.780 4.660 -0.015 0.000 0.270 123 W C 1.596 178.152 176.519 0.062 0.000 1.255 123 W CA 0.638 58.033 57.345 0.083 0.000 1.314 123 W CB 0.017 29.542 29.460 0.108 0.000 1.101 123 W HN 0.415 nan 8.180 nan 0.000 0.595 124 I N -1.897 118.821 120.570 0.247 0.000 3.914 124 I HA 0.350 4.512 4.170 -0.013 0.000 0.333 124 I C 0.575 176.744 176.117 0.085 0.000 1.449 124 I CA -0.512 60.877 61.300 0.148 0.000 1.135 124 I CB -0.412 37.667 38.000 0.132 0.000 1.073 124 I HN -0.305 nan 8.210 nan 0.000 0.401 125 R N 1.925 122.462 120.500 0.061 0.000 2.590 125 R HA 0.346 4.678 4.340 -0.013 0.000 0.274 125 R C 1.275 177.592 176.300 0.028 0.000 1.061 125 R CA 1.273 57.390 56.100 0.028 0.000 1.081 125 R CB 0.686 30.984 30.300 -0.003 0.000 0.984 125 R HN 0.576 nan 8.270 nan 0.000 0.448 126 G N 1.536 110.349 108.800 0.022 0.000 2.284 126 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.230 126 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.230 126 G C 0.108 175.021 174.900 0.022 0.000 1.021 126 G CA -0.083 45.029 45.100 0.019 0.000 0.619 126 G HN 0.662 nan 8.290 nan 0.000 0.510 127 c N 2.850 121.468 118.600 0.029 0.000 2.632 127 c HA 0.560 5.122 4.570 -0.013 0.000 0.415 127 c C 1.098 175.202 174.090 0.022 0.000 1.332 127 c CA -0.749 55.596 56.329 0.027 0.000 1.874 127 c CB -0.099 42.431 42.510 0.033 0.000 2.596 127 c HN 0.520 nan 8.230 nan 0.000 0.590 128 R N 3.297 123.807 120.500 0.017 0.000 2.248 128 R HA 0.592 4.924 4.340 -0.013 0.000 0.337 128 R C -0.546 175.763 176.300 0.015 0.000 1.085 128 R CA 0.147 56.256 56.100 0.014 0.000 0.934 128 R CB -0.000 30.306 30.300 0.010 0.000 1.034 128 R HN 0.655 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502