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 3lyz_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 0.000 176.615 176.600 0.024 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 3.829 123.739 119.914 -0.006 0.000 2.378 2 V HA 0.465 4.577 4.120 -0.013 0.000 0.288 2 V C -0.637 175.494 176.094 0.062 0.000 1.016 2 V CA -0.619 61.738 62.300 0.095 0.000 0.840 2 V CB 0.677 32.550 31.823 0.083 0.000 0.994 2 V HN 0.577 nan 8.190 nan 0.000 0.431 3 F N 2.367 122.350 119.950 0.056 0.000 2.375 3 F HA 0.614 5.142 4.527 0.002 0.000 0.333 3 F C 1.324 177.076 175.800 -0.080 0.000 1.104 3 F CA 0.172 58.137 58.000 -0.057 0.000 1.149 3 F CB 1.197 40.112 39.000 -0.142 0.000 1.190 3 F HN 0.578 nan 8.300 nan 0.000 0.533 4 G N 2.962 111.794 108.800 0.053 0.000 2.380 4 G HA2 0.082 4.034 3.960 -0.013 0.000 0.242 4 G HA3 0.082 4.034 3.960 -0.013 0.000 0.242 4 G C 0.933 175.667 174.900 -0.277 0.000 1.298 4 G CA -0.379 44.702 45.100 -0.031 0.000 0.878 4 G HN 0.881 nan 8.290 nan 0.000 0.542 5 R N 1.239 121.561 120.500 -0.296 0.000 2.248 5 R HA -0.285 4.047 4.340 -0.013 0.000 0.236 5 R C 2.426 178.606 176.300 -0.201 0.000 1.111 5 R CA 2.759 58.686 56.100 -0.288 0.000 0.894 5 R CB -0.910 29.461 30.300 0.118 0.000 0.905 5 R HN 0.572 nan 8.270 nan 0.000 0.426 6 c N 0.177 118.742 118.600 -0.060 0.000 2.411 6 c HA -0.073 4.489 4.570 -0.013 0.000 0.279 6 c C 2.612 176.688 174.090 -0.023 0.000 1.288 6 c CA 1.075 57.389 56.329 -0.025 0.000 1.764 6 c CB -0.975 41.541 42.510 0.011 0.000 1.974 6 c HN 0.668 nan 8.230 nan 0.000 0.498 7 E N 0.120 120.317 120.200 -0.006 0.000 2.106 7 E HA -0.201 4.141 4.350 -0.013 0.000 0.192 7 E C 2.042 178.692 176.600 0.083 0.000 0.984 7 E CA 0.887 57.330 56.400 0.072 0.000 0.806 7 E CB -0.139 29.646 29.700 0.141 0.000 0.750 7 E HN 0.510 nan 8.360 nan 0.000 0.458 8 L N 0.880 122.070 121.223 -0.056 0.000 2.056 8 L HA -0.042 4.290 4.340 -0.013 0.000 0.207 8 L C 2.251 178.955 176.870 -0.276 0.000 1.078 8 L CA 2.029 56.635 54.840 -0.391 0.000 0.749 8 L CB -0.775 40.891 42.059 -0.656 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.036 122.676 122.820 -0.181 0.000 1.869 9 A HA -0.278 4.035 4.320 -0.013 0.000 0.218 9 A C 2.491 180.040 177.584 -0.058 0.000 1.203 9 A CA 2.637 54.624 52.037 -0.084 0.000 0.638 9 A CB -1.514 17.471 19.000 -0.025 0.000 0.831 9 A HN 0.602 nan 8.150 nan 0.000 0.450 10 A N -0.715 122.084 122.820 -0.034 0.000 1.948 10 A HA 0.083 4.395 4.320 -0.013 0.000 0.220 10 A C 2.461 180.041 177.584 -0.007 0.000 1.177 10 A CA 2.546 54.578 52.037 -0.007 0.000 0.636 10 A CB -0.925 18.083 19.000 0.013 0.000 0.815 10 A HN 1.215 nan 8.150 nan 0.000 0.449 11 A N -1.252 121.555 122.820 -0.021 0.000 1.935 11 A HA 0.129 4.441 4.320 -0.013 0.000 0.214 11 A C 2.214 179.800 177.584 0.003 0.000 1.178 11 A CA 1.325 53.373 52.037 0.019 0.000 0.640 11 A CB -0.388 18.598 19.000 -0.022 0.000 0.825 11 A HN 0.493 nan 8.150 nan 0.000 0.447 12 M N -0.775 118.746 119.600 -0.132 0.000 2.132 12 M HA -0.109 4.364 4.480 -0.013 0.000 0.263 12 M C 2.239 178.459 176.300 -0.133 0.000 1.065 12 M CA 1.409 56.588 55.300 -0.202 0.000 1.122 12 M CB -0.281 32.159 32.600 -0.265 0.000 1.365 12 M HN 0.350 nan 8.290 nan 0.000 0.411 13 K N 0.159 120.513 120.400 -0.077 0.000 2.001 13 K HA -0.216 4.097 4.320 -0.013 0.000 0.214 13 K C 2.200 178.776 176.600 -0.039 0.000 1.050 13 K CA 1.486 57.749 56.287 -0.040 0.000 0.934 13 K CB -0.235 32.256 32.500 -0.014 0.000 0.718 13 K HN 0.157 nan 8.250 nan 0.000 0.443 14 R N 0.363 120.844 120.500 -0.031 0.000 2.119 14 R HA -0.167 4.165 4.340 -0.013 0.000 0.246 14 R C 1.501 177.701 176.300 -0.165 0.000 1.146 14 R CA 1.762 57.816 56.100 -0.077 0.000 0.962 14 R CB -0.494 29.770 30.300 -0.060 0.000 0.863 14 R HN 0.410 nan 8.270 nan 0.000 0.442 15 H N -1.725 117.269 119.070 -0.126 0.000 2.555 15 H HA 0.160 4.707 4.556 -0.014 0.000 0.283 15 H C 1.037 176.239 175.328 -0.209 0.000 1.037 15 H CA 0.720 56.670 56.048 -0.163 0.000 1.169 15 H CB 0.386 30.024 29.762 -0.206 0.000 1.375 15 H HN 0.559 nan 8.280 nan 0.000 0.582 16 G N -0.140 108.607 108.800 -0.088 0.000 2.179 16 G HA2 -0.251 3.702 3.960 -0.013 0.000 0.220 16 G HA3 -0.251 3.702 3.960 -0.013 0.000 0.220 16 G C 0.980 175.824 174.900 -0.094 0.000 0.990 16 G CA 0.212 45.262 45.100 -0.084 0.000 0.646 16 G HN 0.412 nan 8.290 nan 0.000 0.517 17 L N 0.906 122.004 121.223 -0.210 0.000 2.492 17 L HA 0.183 4.516 4.340 -0.013 0.000 0.223 17 L C 1.234 178.063 176.870 -0.068 0.000 1.132 17 L CA 0.469 55.105 54.840 -0.339 0.000 0.850 17 L CB 0.062 41.629 42.059 -0.820 0.000 0.966 17 L HN 0.391 nan 8.230 nan 0.000 0.454 18 D N 1.056 121.483 120.400 0.044 0.000 2.351 18 D HA -0.087 4.546 4.640 -0.013 0.000 0.251 18 D C 0.174 176.595 176.300 0.201 0.000 1.137 18 D CA -0.012 54.081 54.000 0.156 0.000 0.879 18 D CB 0.562 41.417 40.800 0.091 0.000 1.181 18 D HN 0.166 nan 8.370 nan 0.000 0.448 19 N N 2.456 121.312 118.700 0.260 0.000 2.666 19 N HA -0.322 4.410 4.740 -0.013 0.000 0.248 19 N C -0.381 175.271 175.510 0.236 0.000 1.118 19 N CA 0.570 53.759 53.050 0.231 0.000 0.722 19 N CB -1.542 37.015 38.487 0.117 0.000 1.050 19 N HN 0.547 nan 8.380 nan 0.000 0.550 20 Y N 1.566 122.026 120.300 0.267 0.000 2.359 20 Y HA 0.090 4.633 4.550 -0.011 0.000 0.330 20 Y C 1.361 177.451 175.900 0.317 0.000 1.143 20 Y CA -0.059 58.174 58.100 0.222 0.000 1.318 20 Y CB 0.617 39.163 38.460 0.143 0.000 1.234 20 Y HN 0.016 nan 8.280 nan 0.000 0.522 21 R N 3.947 124.172 120.500 -0.458 0.000 3.679 21 R HA -0.235 4.097 4.340 -0.013 0.000 0.268 21 R C 0.997 177.219 176.300 -0.131 0.000 1.129 21 R CA 1.100 57.074 56.100 -0.209 0.000 0.747 21 R CB -2.139 28.159 30.300 -0.003 0.000 1.116 21 R HN 1.377 nan 8.270 nan 0.000 0.488 22 G N -1.449 107.285 108.800 -0.110 0.000 2.143 22 G HA2 -0.357 3.596 3.960 -0.013 0.000 0.248 22 G HA3 -0.357 3.596 3.960 -0.013 0.000 0.248 22 G C -0.355 174.371 174.900 -0.290 0.000 0.991 22 G CA 0.485 45.467 45.100 -0.198 0.000 0.689 22 G HN 0.401 nan 8.290 nan 0.000 0.522 23 Y N 1.197 121.545 120.300 0.079 0.000 2.342 23 Y HA 0.597 5.139 4.550 -0.013 0.000 0.338 23 Y C 1.022 177.004 175.900 0.135 0.000 0.965 23 Y CA -0.383 57.708 58.100 -0.015 0.000 1.159 23 Y CB 1.508 39.766 38.460 -0.337 0.000 1.157 23 Y HN 0.325 nan 8.280 nan 0.000 0.486 24 S N 3.933 119.759 115.700 0.210 0.000 2.558 24 S HA -0.130 4.333 4.470 -0.013 0.000 0.297 24 S C 1.562 176.356 174.600 0.324 0.000 1.283 24 S CA -0.265 58.069 58.200 0.224 0.000 1.044 24 S CB 0.396 63.701 63.200 0.175 0.000 0.789 24 S HN 0.923 nan 8.310 nan 0.000 0.500 25 L N 4.749 126.165 121.223 0.322 0.000 1.997 25 L HA -0.137 4.195 4.340 -0.013 0.000 0.216 25 L C 2.595 179.644 176.870 0.298 0.000 1.074 25 L CA 2.208 57.251 54.840 0.339 0.000 0.763 25 L CB -1.421 40.750 42.059 0.186 0.000 0.890 25 L HN 1.040 nan 8.230 nan 0.000 0.434 26 G N -0.421 108.522 108.800 0.238 0.000 2.596 26 G HA2 -0.394 3.558 3.960 -0.013 0.000 0.223 26 G HA3 -0.394 3.558 3.960 -0.013 0.000 0.223 26 G C 1.365 176.386 174.900 0.203 0.000 1.120 26 G CA 1.243 46.494 45.100 0.252 0.000 0.752 26 G HN 0.461 nan 8.290 nan 0.000 0.596 27 N N -0.298 118.492 118.700 0.151 0.000 2.244 27 N HA -0.071 4.662 4.740 -0.013 0.000 0.183 27 N C 1.948 177.390 175.510 -0.114 0.000 1.016 27 N CA 0.973 54.074 53.050 0.084 0.000 0.866 27 N CB -0.188 38.308 38.487 0.015 0.000 0.980 27 N HN 0.645 nan 8.380 nan 0.000 0.430 28 W N 0.498 121.768 121.300 -0.051 0.000 2.494 28 W HA 0.037 4.689 4.660 -0.012 0.000 0.286 28 W C 2.206 178.595 176.519 -0.217 0.000 1.218 28 W CA -0.101 57.120 57.345 -0.207 0.000 1.313 28 W CB -0.324 29.023 29.460 -0.188 0.000 1.105 28 W HN -0.202 nan 8.180 nan 0.000 0.561 29 V N -0.604 119.344 119.914 0.057 0.000 2.488 29 V HA -0.287 3.825 4.120 -0.013 0.000 0.246 29 V C 2.139 178.063 176.094 -0.284 0.000 1.046 29 V CA 1.530 63.805 62.300 -0.042 0.000 1.053 29 V CB -1.051 30.780 31.823 0.015 0.000 0.679 29 V HN 0.386 nan 8.190 nan 0.000 0.458 30 c N 0.785 119.110 118.600 -0.458 0.000 2.393 30 c HA -0.213 4.349 4.570 -0.013 0.000 0.276 30 c C 3.077 176.943 174.090 -0.374 0.000 1.215 30 c CA 1.382 57.259 56.329 -0.754 0.000 1.743 30 c CB -1.136 41.104 42.510 -0.450 0.000 2.044 30 c HN 0.576 nan 8.230 nan 0.000 0.464 31 A N -0.229 122.497 122.820 -0.157 0.000 1.929 31 A HA 0.228 4.540 4.320 -0.013 0.000 0.216 31 A C 2.385 179.877 177.584 -0.154 0.000 1.176 31 A CA 1.939 53.929 52.037 -0.078 0.000 0.628 31 A CB -0.967 17.855 19.000 -0.296 0.000 0.816 31 A HN 0.854 nan 8.150 nan 0.000 0.444 32 A N -0.053 122.651 122.820 -0.194 0.000 2.016 32 A HA -0.011 4.301 4.320 -0.013 0.000 0.217 32 A C 2.006 179.420 177.584 -0.283 0.000 1.162 32 A CA 2.037 53.991 52.037 -0.139 0.000 0.662 32 A CB -0.292 18.709 19.000 0.002 0.000 0.812 32 A HN 0.469 nan 8.150 nan 0.000 0.450 33 K N -0.155 119.888 120.400 -0.596 0.000 2.001 33 K HA -0.015 4.297 4.320 -0.013 0.000 0.208 33 K C 1.168 177.315 176.600 -0.754 0.000 1.048 33 K CA 1.772 57.301 56.287 -1.263 0.000 0.932 33 K CB -0.683 30.824 32.500 -1.655 0.000 0.715 33 K HN 0.403 nan 8.250 nan 0.000 0.437 34 F N -0.247 119.496 119.950 -0.345 0.000 2.797 34 F HA 0.149 4.670 4.527 -0.010 0.000 0.302 34 F C 1.753 177.484 175.800 -0.115 0.000 1.130 34 F CA -0.121 57.765 58.000 -0.190 0.000 1.387 34 F CB 0.449 39.368 39.000 -0.135 0.000 1.107 34 F HN 0.203 nan 8.300 nan 0.000 0.577 35 E N -0.038 120.174 120.200 0.020 0.000 2.280 35 E HA -0.009 4.333 4.350 -0.013 0.000 0.197 35 E C 1.733 178.340 176.600 0.011 0.000 0.913 35 E CA 1.055 57.483 56.400 0.048 0.000 0.995 35 E CB 0.057 29.778 29.700 0.034 0.000 0.991 35 E HN 0.020 nan 8.360 nan 0.000 0.484 36 S N -0.622 115.051 115.700 -0.045 0.000 2.629 36 S HA 0.239 4.702 4.470 -0.013 0.000 0.236 36 S C 0.150 174.698 174.600 -0.086 0.000 1.010 36 S CA 0.112 58.285 58.200 -0.044 0.000 0.981 36 S CB -0.097 63.106 63.200 0.006 0.000 0.919 36 S HN 0.237 nan 8.310 nan 0.000 0.514 37 N N 1.521 120.082 118.700 -0.232 0.000 2.708 37 N HA -0.218 4.514 4.740 -0.013 0.000 0.251 37 N C -0.628 174.758 175.510 -0.207 0.000 1.017 37 N CA 0.815 53.649 53.050 -0.359 0.000 0.742 37 N CB -2.010 36.378 38.487 -0.164 0.000 0.943 37 N HN 0.477 nan 8.380 nan 0.000 0.539 38 F N -3.792 116.132 119.950 -0.043 0.000 3.034 38 F HA -0.284 4.234 4.527 -0.013 0.000 0.286 38 F C 0.750 176.608 175.800 0.096 0.000 0.804 38 F CA 0.728 58.739 58.000 0.017 0.000 1.161 38 F CB -2.042 36.984 39.000 0.043 0.000 1.317 38 F HN 0.406 nan 8.300 nan 0.000 0.453 39 N N 0.585 119.398 118.700 0.189 0.000 2.511 39 N HA 0.284 5.017 4.740 -0.013 0.000 0.249 39 N C 1.108 176.696 175.510 0.130 0.000 0.971 39 N CA 0.478 53.615 53.050 0.145 0.000 0.938 39 N CB 1.098 39.634 38.487 0.081 0.000 1.131 39 N HN 0.184 nan 8.380 nan 0.000 0.505 40 T N 0.520 115.171 114.554 0.163 0.000 2.977 40 T HA -0.136 4.206 4.350 -0.013 0.000 0.271 40 T C 0.956 175.722 174.700 0.109 0.000 1.105 40 T CA 1.193 63.375 62.100 0.136 0.000 1.116 40 T CB -0.103 68.865 68.868 0.167 0.000 0.878 40 T HN 0.543 nan 8.240 nan 0.000 0.509 41 Q N 0.748 120.603 119.800 0.093 0.000 2.415 41 Q HA 0.410 4.743 4.340 -0.013 0.000 0.206 41 Q C 0.748 176.791 176.000 0.072 0.000 0.946 41 Q CA -0.086 55.766 55.803 0.082 0.000 0.951 41 Q CB 0.088 28.863 28.738 0.063 0.000 1.026 41 Q HN 0.737 nan 8.270 nan 0.000 0.510 42 A N 1.480 124.338 122.820 0.063 0.000 2.354 42 A HA 0.439 4.752 4.320 -0.013 0.000 0.269 42 A C 0.289 177.872 177.584 -0.002 0.000 1.109 42 A CA -0.050 52.004 52.037 0.029 0.000 0.800 42 A CB 0.480 19.495 19.000 0.026 0.000 1.045 42 A HN 0.197 nan 8.150 nan 0.000 0.489 43 T N -0.118 114.407 114.554 -0.049 0.000 2.900 43 T HA 0.701 5.043 4.350 -0.013 0.000 0.303 43 T C -1.175 173.447 174.700 -0.130 0.000 1.142 43 T CA -1.051 60.949 62.100 -0.166 0.000 1.007 43 T CB 1.606 70.393 68.868 -0.135 0.000 1.156 43 T HN 0.560 nan 8.240 nan 0.000 0.490 44 N N 0.981 119.570 118.700 -0.185 0.000 2.503 44 N HA 0.303 5.035 4.740 -0.013 0.000 0.287 44 N C -1.328 174.118 175.510 -0.107 0.000 1.096 44 N CA -0.684 52.304 53.050 -0.104 0.000 0.936 44 N CB 2.923 41.376 38.487 -0.056 0.000 1.570 44 N HN 0.618 nan 8.380 nan 0.000 0.504 45 R N 1.385 121.846 120.500 -0.064 0.000 2.347 45 R HA 0.255 4.587 4.340 -0.013 0.000 0.304 45 R C -0.189 176.103 176.300 -0.014 0.000 1.072 45 R CA 0.021 56.099 56.100 -0.035 0.000 0.980 45 R CB 0.333 30.623 30.300 -0.017 0.000 0.986 45 R HN 0.540 nan 8.270 nan 0.000 0.448 46 N N -0.172 118.527 118.700 -0.002 0.000 2.491 46 N HA 0.179 4.911 4.740 -0.013 0.000 0.279 46 N C 0.520 176.035 175.510 0.009 0.000 1.236 46 N CA -0.452 52.605 53.050 0.012 0.000 0.982 46 N CB 0.971 39.475 38.487 0.028 0.000 1.194 46 N HN 0.606 nan 8.380 nan 0.000 0.582 47 T N -3.144 111.418 114.554 0.012 0.000 3.055 47 T HA -0.086 4.256 4.350 -0.013 0.000 0.265 47 T C 0.699 175.401 174.700 0.004 0.000 1.111 47 T CA 0.639 62.744 62.100 0.008 0.000 1.118 47 T CB -0.252 68.622 68.868 0.010 0.000 0.909 47 T HN 0.664 nan 8.240 nan 0.000 0.501 48 D N 0.654 121.057 120.400 0.005 0.000 2.368 48 D HA 0.239 4.871 4.640 -0.013 0.000 0.218 48 D C 1.603 177.893 176.300 -0.016 0.000 1.112 48 D CA 0.444 54.441 54.000 -0.005 0.000 0.834 48 D CB -0.331 40.469 40.800 0.001 0.000 0.953 48 D HN 0.498 nan 8.370 nan 0.000 0.505 49 G N 0.853 109.649 108.800 -0.007 0.000 2.241 49 G HA2 -0.325 3.628 3.960 -0.013 0.000 0.244 49 G HA3 -0.325 3.628 3.960 -0.013 0.000 0.244 49 G C 0.484 175.387 174.900 0.005 0.000 0.998 49 G CA 0.490 45.586 45.100 -0.006 0.000 0.621 49 G HN 0.827 nan 8.290 nan 0.000 0.519 50 S N -0.022 115.680 115.700 0.004 0.000 2.600 50 S HA 0.652 5.114 4.470 -0.013 0.000 0.265 50 S C 0.115 174.741 174.600 0.043 0.000 1.325 50 S CA 1.195 59.413 58.200 0.029 0.000 1.002 50 S CB 1.669 64.882 63.200 0.022 0.000 0.921 50 S HN 0.807 nan 8.310 nan 0.000 0.554 51 T N 1.757 116.361 114.554 0.083 0.000 2.900 51 T HA 0.487 4.829 4.350 -0.013 0.000 0.295 51 T C -1.643 172.930 174.700 -0.211 0.000 1.044 51 T CA -0.648 61.395 62.100 -0.096 0.000 0.995 51 T CB 1.516 70.370 68.868 -0.023 0.000 1.072 51 T HN 0.662 nan 8.240 nan 0.000 0.473 52 D N 1.200 121.349 120.400 -0.419 0.000 2.168 52 D HA 0.465 5.097 4.640 -0.013 0.000 0.246 52 D C -1.110 174.821 176.300 -0.616 0.000 1.050 52 D CA -0.028 53.831 54.000 -0.235 0.000 0.857 52 D CB 0.861 41.624 40.800 -0.061 0.000 1.169 52 D HN 0.397 nan 8.370 nan 0.000 0.453 53 Y N 0.961 121.326 120.300 0.109 0.000 2.331 53 Y HA 0.554 5.095 4.550 -0.014 0.000 0.334 53 Y C 1.114 177.066 175.900 0.088 0.000 0.960 53 Y CA -0.421 57.733 58.100 0.090 0.000 1.130 53 Y CB 1.910 40.420 38.460 0.085 0.000 1.164 53 Y HN 0.623 nan 8.280 nan 0.000 0.458 54 G N 1.873 110.785 108.800 0.187 0.000 2.508 54 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.220 54 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.220 54 G C 0.261 175.219 174.900 0.098 0.000 1.287 54 G CA -0.028 45.157 45.100 0.142 0.000 0.916 54 G HN 0.722 nan 8.290 nan 0.000 0.574 55 I N -0.939 119.671 120.570 0.066 0.000 2.716 55 I HA 0.256 4.419 4.170 -0.013 0.000 0.259 55 I C 1.906 178.032 176.117 0.015 0.000 1.172 55 I CA 1.254 62.576 61.300 0.037 0.000 1.478 55 I CB 0.021 38.011 38.000 -0.017 0.000 1.104 55 I HN 0.337 nan 8.210 nan 0.000 0.439 56 L N 0.538 121.785 121.223 0.041 0.000 2.728 56 L HA 0.293 4.626 4.340 -0.013 0.000 0.238 56 L C 0.327 177.368 176.870 0.285 0.000 1.143 56 L CA 0.274 55.149 54.840 0.060 0.000 0.937 56 L CB -0.551 41.529 42.059 0.036 0.000 1.225 56 L HN 0.233 nan 8.230 nan 0.000 0.507 57 Q N 0.635 120.559 119.800 0.207 0.000 2.443 57 Q HA -0.219 4.113 4.340 -0.013 0.000 0.337 57 Q C -0.062 176.093 176.000 0.258 0.000 1.401 57 Q CA 0.765 56.692 55.803 0.207 0.000 0.943 57 Q CB -1.768 27.079 28.738 0.181 0.000 1.177 57 Q HN 0.360 nan 8.270 nan 0.000 0.394 58 I N 0.860 121.594 120.570 0.274 0.000 2.575 58 I HA 0.072 4.234 4.170 -0.013 0.000 0.285 58 I C 1.254 177.599 176.117 0.380 0.000 1.085 58 I CA 0.108 61.563 61.300 0.257 0.000 1.403 58 I CB 0.530 38.652 38.000 0.204 0.000 1.409 58 I HN 0.157 nan 8.210 nan 0.000 0.557 59 N N 3.109 122.092 118.700 0.472 0.000 2.456 59 N HA 0.077 4.809 4.740 -0.013 0.000 0.288 59 N C 0.827 176.604 175.510 0.445 0.000 1.059 59 N CA -0.157 53.167 53.050 0.456 0.000 0.946 59 N CB 1.472 40.230 38.487 0.452 0.000 1.150 59 N HN 0.729 nan 8.380 nan 0.000 0.479 60 S N 3.155 119.057 115.700 0.336 0.000 2.515 60 S HA -0.086 4.376 4.470 -0.013 0.000 0.231 60 S C 1.677 176.262 174.600 -0.025 0.000 0.987 60 S CA 0.326 58.633 58.200 0.179 0.000 0.936 60 S CB -0.009 63.318 63.200 0.210 0.000 0.766 60 S HN 0.727 nan 8.310 nan 0.000 0.528 61 R N -0.127 120.289 120.500 -0.140 0.000 2.148 61 R HA 0.023 4.355 4.340 -0.013 0.000 0.223 61 R C 1.161 176.898 176.300 -0.938 0.000 1.088 61 R CA 1.549 57.330 56.100 -0.531 0.000 0.985 61 R CB -0.140 29.736 30.300 -0.707 0.000 0.880 61 R HN 0.641 nan 8.270 nan 0.000 0.451 62 W N -2.309 118.794 121.300 -0.327 0.000 2.893 62 W HA 0.285 4.937 4.660 -0.014 0.000 0.253 62 W C 1.306 177.409 176.519 -0.692 0.000 1.171 62 W CA -0.658 56.274 57.345 -0.688 0.000 1.480 62 W CB -0.451 28.182 29.460 -1.379 0.000 0.963 62 W HN -0.029 nan 8.180 nan 0.000 0.637 63 W N 0.582 122.017 121.300 0.224 0.000 2.630 63 W HA 0.253 4.906 4.660 -0.012 0.000 0.271 63 W C 0.668 177.225 176.519 0.062 0.000 1.244 63 W CA 0.321 57.742 57.345 0.127 0.000 1.353 63 W CB -0.163 29.372 29.460 0.124 0.000 1.080 63 W HN -0.264 nan 8.180 nan 0.000 0.594 64 c N -0.446 118.281 118.600 0.210 0.000 3.082 64 c HA 0.584 5.146 4.570 -0.013 0.000 0.324 64 c C -0.750 173.334 174.090 -0.011 0.000 1.210 64 c CA -1.454 54.920 56.329 0.075 0.000 1.366 64 c CB 0.613 43.147 42.510 0.039 0.000 1.756 64 c HN 0.162 nan 8.230 nan 0.000 0.485 65 N N 1.360 120.032 118.700 -0.047 0.000 2.498 65 N HA 0.581 5.314 4.740 -0.013 0.000 0.287 65 N C 0.322 175.765 175.510 -0.112 0.000 1.097 65 N CA 0.302 53.313 53.050 -0.065 0.000 0.973 65 N CB 1.136 39.594 38.487 -0.048 0.000 1.153 65 N HN 0.922 nan 8.380 nan 0.000 0.472 66 D N 1.414 121.758 120.400 -0.095 0.000 2.430 66 D HA 0.138 4.770 4.640 -0.013 0.000 0.289 66 D C 0.756 177.034 176.300 -0.037 0.000 1.215 66 D CA 0.471 54.406 54.000 -0.108 0.000 0.838 66 D CB -0.434 40.276 40.800 -0.151 0.000 1.290 66 D HN 0.737 nan 8.370 nan 0.000 0.521 67 G N 2.240 111.020 108.800 -0.034 0.000 2.141 67 G HA2 -0.333 3.619 3.960 -0.013 0.000 0.242 67 G HA3 -0.333 3.619 3.960 -0.013 0.000 0.242 67 G C 0.761 175.652 174.900 -0.016 0.000 0.982 67 G CA 0.505 45.589 45.100 -0.027 0.000 0.662 67 G HN 0.699 nan 8.290 nan 0.000 0.527 68 R N -1.098 119.398 120.500 -0.007 0.000 2.544 68 R HA 0.385 4.718 4.340 -0.013 0.000 0.426 68 R C -0.263 176.035 176.300 -0.004 0.000 0.943 68 R CA 0.451 56.551 56.100 0.000 0.000 1.162 68 R CB 0.025 30.336 30.300 0.019 0.000 1.588 68 R HN 0.186 nan 8.270 nan 0.000 0.563 69 T N 2.132 116.675 114.554 -0.018 0.000 2.842 69 T HA 0.267 4.609 4.350 -0.013 0.000 0.308 69 T C -2.118 172.533 174.700 -0.082 0.000 1.041 69 T CA -1.750 60.323 62.100 -0.045 0.000 0.964 69 T CB 1.848 70.691 68.868 -0.042 0.000 0.972 69 T HN -0.108 nan 8.240 nan 0.000 0.460 70 P HA -0.196 nan 4.420 nan 0.000 0.219 70 P C 1.718 178.940 177.300 -0.129 0.000 1.158 70 P CA 1.301 64.345 63.100 -0.094 0.000 0.895 70 P CB 0.058 31.716 31.700 -0.069 0.000 0.792 71 G N -1.759 106.929 108.800 -0.188 0.000 2.539 71 G HA2 -0.067 3.885 3.960 -0.013 0.000 0.215 71 G HA3 -0.067 3.885 3.960 -0.013 0.000 0.215 71 G C 0.458 175.203 174.900 -0.258 0.000 1.141 71 G CA -0.034 44.924 45.100 -0.236 0.000 0.806 71 G HN 0.209 nan 8.290 nan 0.000 0.533 72 S N 0.686 116.234 115.700 -0.253 0.000 3.545 72 S HA -0.010 4.453 4.470 -0.013 0.000 0.421 72 S C 0.488 174.975 174.600 -0.187 0.000 1.160 72 S CA 0.601 58.656 58.200 -0.242 0.000 1.002 72 S CB 0.097 63.206 63.200 -0.152 0.000 0.703 72 S HN 0.431 nan 8.310 nan 0.000 0.505 73 R N 2.464 122.836 120.500 -0.214 0.000 2.740 73 R HA 0.380 4.713 4.340 -0.013 0.000 0.282 73 R C -0.153 176.077 176.300 -0.117 0.000 0.969 73 R CA -0.540 55.476 56.100 -0.141 0.000 0.918 73 R CB 1.229 31.448 30.300 -0.136 0.000 1.175 73 R HN 0.715 nan 8.270 nan 0.000 0.464 74 N N 4.514 123.182 118.700 -0.053 0.000 2.791 74 N HA 0.059 4.792 4.740 -0.013 0.000 0.265 74 N C 0.044 175.585 175.510 0.052 0.000 1.580 74 N CA -0.162 52.889 53.050 0.001 0.000 0.809 74 N CB 0.704 39.188 38.487 -0.004 0.000 1.178 74 N HN 0.329 nan 8.380 nan 0.000 0.499 75 L N 0.788 122.061 121.223 0.083 0.000 2.270 75 L HA 0.032 4.364 4.340 -0.013 0.000 0.210 75 L C 2.070 179.084 176.870 0.239 0.000 1.104 75 L CA 0.922 55.840 54.840 0.130 0.000 0.804 75 L CB -1.045 41.044 42.059 0.049 0.000 0.937 75 L HN 0.645 nan 8.230 nan 0.000 0.450 76 c N -0.890 117.897 118.600 0.312 0.000 2.437 76 c HA 0.002 4.564 4.570 -0.013 0.000 0.283 76 c C 1.364 175.525 174.090 0.118 0.000 1.424 76 c CA -0.829 55.633 56.329 0.221 0.000 1.782 76 c CB -1.655 40.981 42.510 0.210 0.000 1.833 76 c HN 0.585 nan 8.230 nan 0.000 0.532 77 N N 1.073 119.830 118.700 0.094 0.000 2.691 77 N HA -0.201 4.531 4.740 -0.013 0.000 0.277 77 N C -0.823 174.709 175.510 0.037 0.000 1.029 77 N CA 0.840 53.921 53.050 0.053 0.000 0.798 77 N CB -0.556 37.956 38.487 0.041 0.000 0.922 77 N HN 0.596 nan 8.380 nan 0.000 0.562 78 I N 0.712 121.302 120.570 0.034 0.000 2.918 78 I HA 0.449 4.612 4.170 -0.013 0.000 0.301 78 I C -2.505 173.603 176.117 -0.015 0.000 1.312 78 I CA -1.979 59.329 61.300 0.012 0.000 1.007 78 I CB 2.493 40.505 38.000 0.021 0.000 1.281 78 I HN -0.109 nan 8.210 nan 0.000 0.440 79 P HA 0.275 nan 4.420 nan 0.000 0.284 79 P C 0.205 177.427 177.300 -0.130 0.000 1.253 79 P CA -0.314 62.739 63.100 -0.080 0.000 0.800 79 P CB 0.893 32.556 31.700 -0.062 0.000 0.961 80 c N 0.907 119.352 118.600 -0.258 0.000 2.411 80 c HA -0.145 4.418 4.570 -0.013 0.000 0.279 80 c C 2.714 176.579 174.090 -0.374 0.000 1.288 80 c CA 1.987 58.014 56.329 -0.502 0.000 1.764 80 c CB -1.658 40.186 42.510 -1.110 0.000 1.974 80 c HN 0.682 nan 8.230 nan 0.000 0.498 81 S N 1.977 117.529 115.700 -0.248 0.000 2.383 81 S HA -0.154 4.309 4.470 -0.013 0.000 0.229 81 S C 2.003 176.586 174.600 -0.029 0.000 1.030 81 S CA 1.391 59.536 58.200 -0.092 0.000 1.002 81 S CB -0.649 62.517 63.200 -0.055 0.000 0.829 81 S HN 0.652 nan 8.310 nan 0.000 0.467 82 A N 1.753 124.549 122.820 -0.040 0.000 2.032 82 A HA 0.053 4.365 4.320 -0.013 0.000 0.221 82 A C 2.164 179.753 177.584 0.009 0.000 1.165 82 A CA 1.436 53.466 52.037 -0.012 0.000 0.645 82 A CB -0.813 18.177 19.000 -0.017 0.000 0.807 82 A HN 0.607 nan 8.150 nan 0.000 0.453 83 L N -1.003 120.232 121.223 0.020 0.000 2.558 83 L HA 0.117 4.449 4.340 -0.013 0.000 0.225 83 L C 1.318 178.241 176.870 0.089 0.000 1.128 83 L CA 0.113 54.987 54.840 0.057 0.000 0.868 83 L CB -0.083 42.036 42.059 0.101 0.000 1.006 83 L HN 0.352 nan 8.230 nan 0.000 0.454 84 L N -1.037 120.240 121.223 0.090 0.000 2.667 84 L HA 0.138 4.471 4.340 -0.013 0.000 0.232 84 L C 1.244 178.160 176.870 0.077 0.000 1.138 84 L CA -0.133 54.769 54.840 0.104 0.000 0.921 84 L CB 0.096 42.228 42.059 0.122 0.000 1.180 84 L HN 0.165 nan 8.230 nan 0.000 0.487 85 S N -1.156 114.580 115.700 0.059 0.000 2.617 85 S HA 0.124 4.586 4.470 -0.013 0.000 0.269 85 S C 1.330 175.969 174.600 0.065 0.000 1.292 85 S CA -0.371 57.857 58.200 0.046 0.000 1.010 85 S CB 1.692 64.911 63.200 0.031 0.000 0.944 85 S HN 0.169 nan 8.310 nan 0.000 0.536 86 S N 1.205 116.937 115.700 0.053 0.000 2.465 86 S HA -0.077 4.386 4.470 -0.013 0.000 0.241 86 S C 0.590 175.254 174.600 0.106 0.000 1.000 86 S CA 0.967 59.203 58.200 0.061 0.000 0.964 86 S CB -0.487 62.711 63.200 -0.003 0.000 0.763 86 S HN 0.847 nan 8.310 nan 0.000 0.512 87 D N 1.242 121.688 120.400 0.075 0.000 2.232 87 D HA 0.174 4.807 4.640 -0.013 0.000 0.242 87 D C 0.847 177.158 176.300 0.018 0.000 1.093 87 D CA -0.428 53.613 54.000 0.067 0.000 0.845 87 D CB 0.964 41.792 40.800 0.046 0.000 1.124 87 D HN 0.296 nan 8.370 nan 0.000 0.467 88 I N 0.965 121.502 120.570 -0.054 0.000 3.812 88 I HA 0.032 4.195 4.170 -0.013 0.000 0.320 88 I C 1.235 177.168 176.117 -0.308 0.000 1.276 88 I CA -0.298 60.893 61.300 -0.183 0.000 1.164 88 I CB 0.037 37.848 38.000 -0.315 0.000 1.009 88 I HN 0.103 nan 8.210 nan 0.000 0.431 89 T N 1.913 116.306 114.554 -0.269 0.000 2.652 89 T HA -0.192 4.150 4.350 -0.013 0.000 0.267 89 T C 2.199 176.816 174.700 -0.138 0.000 1.039 89 T CA 2.134 64.096 62.100 -0.229 0.000 1.153 89 T CB -0.269 68.611 68.868 0.020 0.000 0.863 89 T HN 0.631 nan 8.240 nan 0.000 0.428 90 A N 1.298 124.070 122.820 -0.080 0.000 1.917 90 A HA -0.146 4.167 4.320 -0.013 0.000 0.219 90 A C 2.619 180.164 177.584 -0.065 0.000 1.182 90 A CA 2.203 54.209 52.037 -0.051 0.000 0.633 90 A CB -0.946 18.041 19.000 -0.023 0.000 0.819 90 A HN 0.460 nan 8.150 nan 0.000 0.448 91 S N -0.804 114.845 115.700 -0.086 0.000 2.383 91 S HA -0.094 4.368 4.470 -0.013 0.000 0.227 91 S C 1.875 176.388 174.600 -0.145 0.000 1.026 91 S CA 1.289 59.440 58.200 -0.082 0.000 0.981 91 S CB -0.352 62.799 63.200 -0.081 0.000 0.818 91 S HN 0.342 nan 8.310 nan 0.000 0.472 92 V N 2.555 122.327 119.914 -0.237 0.000 2.283 92 V HA -0.128 3.985 4.120 -0.013 0.000 0.243 92 V C 2.235 178.169 176.094 -0.268 0.000 1.039 92 V CA 1.526 63.627 62.300 -0.333 0.000 1.016 92 V CB -0.765 30.810 31.823 -0.414 0.000 0.650 92 V HN 0.368 nan 8.190 nan 0.000 0.449 93 N N -0.509 118.077 118.700 -0.189 0.000 2.094 93 N HA -0.222 4.510 4.740 -0.013 0.000 0.191 93 N C 1.847 177.286 175.510 -0.117 0.000 1.023 93 N CA 1.915 54.883 53.050 -0.136 0.000 0.857 93 N CB -0.799 37.646 38.487 -0.070 0.000 1.013 93 N HN 0.593 nan 8.380 nan 0.000 0.426 94 c N 0.293 118.835 118.600 -0.097 0.000 2.466 94 c HA 0.237 4.799 4.570 -0.013 0.000 0.278 94 c C 2.636 176.634 174.090 -0.154 0.000 1.288 94 c CA 0.861 57.141 56.329 -0.082 0.000 1.722 94 c CB -1.273 41.217 42.510 -0.033 0.000 2.017 94 c HN 0.464 nan 8.230 nan 0.000 0.488 95 A N -0.022 122.735 122.820 -0.105 0.000 2.070 95 A HA -0.123 4.189 4.320 -0.013 0.000 0.220 95 A C 2.251 179.860 177.584 0.043 0.000 1.159 95 A CA 1.446 53.508 52.037 0.043 0.000 0.656 95 A CB -0.503 18.497 19.000 0.000 0.000 0.800 95 A HN 0.751 nan 8.150 nan 0.000 0.453 96 K N -0.236 120.089 120.400 -0.126 0.000 2.044 96 K HA -0.047 4.266 4.320 -0.013 0.000 0.204 96 K C 1.908 178.555 176.600 0.079 0.000 1.049 96 K CA 1.046 57.237 56.287 -0.160 0.000 0.945 96 K CB -0.172 32.060 32.500 -0.447 0.000 0.724 96 K HN 0.335 nan 8.250 nan 0.000 0.440 97 K N 0.782 121.172 120.400 -0.015 0.000 2.113 97 K HA -0.156 4.156 4.320 -0.013 0.000 0.208 97 K C 2.158 178.702 176.600 -0.093 0.000 1.047 97 K CA 1.280 57.567 56.287 -0.001 0.000 0.928 97 K CB -0.197 32.303 32.500 -0.000 0.000 0.716 97 K HN 0.125 nan 8.250 nan 0.000 0.446 98 I N -0.044 120.322 120.570 -0.341 0.000 2.162 98 I HA -0.232 3.930 4.170 -0.013 0.000 0.238 98 I C 2.348 178.325 176.117 -0.233 0.000 1.076 98 I CA 0.629 61.527 61.300 -0.671 0.000 1.353 98 I CB -0.260 37.105 38.000 -1.058 0.000 1.063 98 I HN -0.112 nan 8.210 nan 0.000 0.408 99 V N 0.304 120.209 119.914 -0.014 0.000 2.453 99 V HA -0.302 3.811 4.120 -0.013 0.000 0.252 99 V C 2.239 178.424 176.094 0.152 0.000 1.068 99 V CA 2.350 64.730 62.300 0.133 0.000 1.070 99 V CB -0.285 31.769 31.823 0.385 0.000 0.664 99 V HN 0.433 nan 8.190 nan 0.000 0.461 100 S N -0.612 115.197 115.700 0.181 0.000 2.603 100 S HA -0.099 4.363 4.470 -0.013 0.000 0.229 100 S C 1.350 176.001 174.600 0.086 0.000 0.972 100 S CA 0.867 59.148 58.200 0.134 0.000 0.935 100 S CB -0.198 63.098 63.200 0.160 0.000 0.769 100 S HN 0.651 nan 8.310 nan 0.000 0.536 101 D N 0.794 121.235 120.400 0.069 0.000 2.290 101 D HA 0.197 4.829 4.640 -0.013 0.000 0.224 101 D C 1.742 178.065 176.300 0.038 0.000 0.967 101 D CA 1.138 55.182 54.000 0.073 0.000 0.893 101 D CB 0.162 41.032 40.800 0.118 0.000 1.037 101 D HN 0.471 nan 8.370 nan 0.000 0.477 102 G N -0.960 107.853 108.800 0.020 0.000 4.275 102 G HA2 -0.074 3.878 3.960 -0.013 0.000 0.153 102 G HA3 -0.074 3.878 3.960 -0.013 0.000 0.153 102 G C 0.764 175.673 174.900 0.015 0.000 0.977 102 G CA -0.257 44.852 45.100 0.014 0.000 0.809 102 G HN 0.007 nan 8.290 nan 0.000 0.528 103 N N 1.122 119.820 118.700 -0.003 0.000 2.184 103 N HA 0.277 5.009 4.740 -0.013 0.000 0.206 103 N C 1.516 177.029 175.510 0.004 0.000 1.151 103 N CA 0.926 53.975 53.050 -0.001 0.000 0.878 103 N CB 1.648 40.112 38.487 -0.039 0.000 1.014 103 N HN 0.624 nan 8.380 nan 0.000 0.512 104 G N 2.102 110.907 108.800 0.008 0.000 2.582 104 G HA2 -0.345 3.608 3.960 -0.013 0.000 0.288 104 G HA3 -0.345 3.608 3.960 -0.013 0.000 0.288 104 G C 0.643 175.394 174.900 -0.249 0.000 1.247 104 G CA 0.370 45.465 45.100 -0.008 0.000 0.972 104 G HN 0.251 nan 8.290 nan 0.000 0.557 105 M N 1.596 120.781 119.600 -0.692 0.000 2.628 105 M HA 0.091 4.564 4.480 -0.013 0.000 0.232 105 M C 1.770 177.871 176.300 -0.332 0.000 1.128 105 M CA 0.158 54.916 55.300 -0.903 0.000 1.040 105 M CB -0.254 30.791 32.600 -2.592 0.000 1.608 105 M HN 0.431 nan 8.290 nan 0.000 0.507 106 N N 0.940 119.604 118.700 -0.060 0.000 2.457 106 N HA 0.010 4.743 4.740 -0.013 0.000 0.180 106 N C 1.562 177.125 175.510 0.088 0.000 1.050 106 N CA 0.664 53.845 53.050 0.218 0.000 0.906 106 N CB 0.164 38.760 38.487 0.182 0.000 0.968 106 N HN 0.334 nan 8.380 nan 0.000 0.445 107 A N -0.275 122.492 122.820 -0.088 0.000 2.168 107 A HA -0.058 4.255 4.320 -0.013 0.000 0.215 107 A C 0.397 177.784 177.584 -0.329 0.000 1.152 107 A CA 0.322 52.184 52.037 -0.292 0.000 0.716 107 A CB -0.123 18.504 19.000 -0.622 0.000 0.794 107 A HN 0.237 nan 8.150 nan 0.000 0.465 108 W N 0.160 121.446 121.300 -0.023 0.000 2.278 108 W HA 0.390 5.042 4.660 -0.012 0.000 0.317 108 W C 0.571 177.159 176.519 0.114 0.000 1.030 108 W CA -0.974 56.391 57.345 0.033 0.000 1.334 108 W CB 1.093 30.545 29.460 -0.014 0.000 1.215 108 W HN -0.037 nan 8.180 nan 0.000 0.405 109 V N 3.581 123.640 119.914 0.241 0.000 2.332 109 V HA -0.344 3.768 4.120 -0.013 0.000 0.248 109 V C 2.313 178.501 176.094 0.156 0.000 1.055 109 V CA 2.766 65.162 62.300 0.160 0.000 1.038 109 V CB -1.102 30.784 31.823 0.104 0.000 0.651 109 V HN 0.673 nan 8.190 nan 0.000 0.450 110 A N -1.118 121.809 122.820 0.179 0.000 1.972 110 A HA -0.262 4.050 4.320 -0.013 0.000 0.219 110 A C 1.935 179.586 177.584 0.112 0.000 1.169 110 A CA 1.777 53.883 52.037 0.116 0.000 0.635 110 A CB -0.814 18.276 19.000 0.150 0.000 0.810 110 A HN 0.783 nan 8.150 nan 0.000 0.446 111 W N 0.631 121.951 121.300 0.033 0.000 2.409 111 W HA -0.124 4.528 4.660 -0.014 0.000 0.299 111 W C 2.304 178.818 176.519 -0.009 0.000 1.203 111 W CA 1.702 59.037 57.345 -0.016 0.000 1.298 111 W CB -0.128 29.296 29.460 -0.060 0.000 1.127 111 W HN 0.269 nan 8.180 nan 0.000 0.528 112 R N 0.203 120.757 120.500 0.089 0.000 2.148 112 R HA -0.132 4.200 4.340 -0.013 0.000 0.227 112 R C 1.330 177.506 176.300 -0.206 0.000 1.103 112 R CA 1.718 57.763 56.100 -0.091 0.000 0.983 112 R CB -0.452 29.942 30.300 0.157 0.000 0.874 112 R HN 0.150 nan 8.270 nan 0.000 0.451 113 N N -0.223 118.392 118.700 -0.143 0.000 2.414 113 N HA 0.073 4.805 4.740 -0.013 0.000 0.177 113 N C 0.759 176.154 175.510 -0.193 0.000 1.062 113 N CA 0.648 53.620 53.050 -0.130 0.000 0.890 113 N CB 0.517 38.957 38.487 -0.077 0.000 1.070 113 N HN 0.209 nan 8.380 nan 0.000 0.454 114 R N -1.777 118.578 120.500 -0.241 0.000 2.521 114 R HA 0.375 4.707 4.340 -0.013 0.000 0.289 114 R C 0.582 176.748 176.300 -0.223 0.000 0.936 114 R CA 0.072 55.986 56.100 -0.311 0.000 1.089 114 R CB 0.635 30.602 30.300 -0.555 0.000 1.348 114 R HN 0.119 nan 8.270 nan 0.000 0.536 115 c N 0.237 118.667 118.600 -0.283 0.000 2.646 115 c HA 0.185 4.747 4.570 -0.013 0.000 0.428 115 c C 0.829 174.635 174.090 -0.473 0.000 1.492 115 c CA -0.424 55.745 56.329 -0.267 0.000 2.538 115 c CB 0.097 42.437 42.510 -0.283 0.000 2.609 115 c HN 0.241 nan 8.230 nan 0.000 0.594 116 K N 1.488 121.288 120.400 -0.999 0.000 2.438 116 K HA 0.246 4.559 4.320 -0.013 0.000 0.270 116 K C 0.949 177.327 176.600 -0.371 0.000 1.095 116 K CA 1.357 57.105 56.287 -0.898 0.000 1.174 116 K CB -0.490 31.405 32.500 -1.008 0.000 0.830 116 K HN 0.785 nan 8.250 nan 0.000 0.487 117 G N 2.688 111.363 108.800 -0.209 0.000 2.198 117 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.257 117 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.257 117 G C -0.005 174.860 174.900 -0.059 0.000 1.042 117 G CA 0.510 45.553 45.100 -0.096 0.000 0.791 117 G HN 0.868 nan 8.290 nan 0.000 0.502 118 T N -3.150 111.382 114.554 -0.036 0.000 2.864 118 T HA 0.627 4.969 4.350 -0.013 0.000 0.289 118 T C -0.727 173.996 174.700 0.038 0.000 1.082 118 T CA -0.005 62.096 62.100 0.001 0.000 1.009 118 T CB 2.552 71.428 68.868 0.013 0.000 1.234 118 T HN 0.248 nan 8.240 nan 0.000 0.526 119 D N 1.828 122.254 120.400 0.043 0.000 2.456 119 D HA 0.164 4.796 4.640 -0.013 0.000 0.219 119 D C 1.496 177.852 176.300 0.092 0.000 1.126 119 D CA -0.559 53.470 54.000 0.048 0.000 0.890 119 D CB 1.125 41.932 40.800 0.011 0.000 1.025 119 D HN 0.518 nan 8.370 nan 0.000 0.511 120 V N 1.647 121.660 119.914 0.165 0.000 2.951 120 V HA -0.097 4.016 4.120 -0.013 0.000 0.255 120 V C 2.167 178.446 176.094 0.307 0.000 1.088 120 V CA 0.732 63.225 62.300 0.322 0.000 1.109 120 V CB -0.687 31.318 31.823 0.303 0.000 0.724 120 V HN 0.418 nan 8.190 nan 0.000 0.471 121 Q N 0.776 120.682 119.800 0.176 0.000 2.308 121 Q HA -0.152 4.180 4.340 -0.013 0.000 0.209 121 Q C 2.311 178.363 176.000 0.087 0.000 0.985 121 Q CA 1.734 57.616 55.803 0.132 0.000 0.881 121 Q CB -0.429 28.359 28.738 0.084 0.000 0.917 121 Q HN 0.818 nan 8.270 nan 0.000 0.443 122 A N -0.712 122.115 122.820 0.011 0.000 2.131 122 A HA -0.187 4.125 4.320 -0.013 0.000 0.220 122 A C 1.261 178.735 177.584 -0.184 0.000 1.158 122 A CA 0.993 52.945 52.037 -0.141 0.000 0.665 122 A CB -0.713 18.105 19.000 -0.305 0.000 0.795 122 A HN 0.583 nan 8.150 nan 0.000 0.460 123 W N -0.138 121.199 121.300 0.062 0.000 2.576 123 W HA 0.144 4.795 4.660 -0.014 0.000 0.275 123 W C 1.852 178.401 176.519 0.050 0.000 1.241 123 W CA 0.508 57.894 57.345 0.068 0.000 1.328 123 W CB 0.074 29.588 29.460 0.090 0.000 1.092 123 W HN 0.386 nan 8.180 nan 0.000 0.586 124 I N -0.283 120.439 120.570 0.253 0.000 3.875 124 I HA 0.298 4.460 4.170 -0.013 0.000 0.329 124 I C 0.055 176.221 176.117 0.080 0.000 1.295 124 I CA -0.288 61.096 61.300 0.141 0.000 1.129 124 I CB -0.697 37.375 38.000 0.120 0.000 1.008 124 I HN -0.244 nan 8.210 nan 0.000 0.413 125 R N 2.629 123.163 120.500 0.056 0.000 2.584 125 R HA 0.114 4.446 4.340 -0.013 0.000 0.315 125 R C 1.234 177.550 176.300 0.026 0.000 0.863 125 R CA 1.167 57.280 56.100 0.022 0.000 1.139 125 R CB -0.328 29.962 30.300 -0.017 0.000 0.880 125 R HN 0.658 nan 8.270 nan 0.000 0.413 126 G N 1.410 110.223 108.800 0.022 0.000 2.238 126 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.217 126 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.217 126 G C 0.169 175.082 174.900 0.022 0.000 0.996 126 G CA -0.242 44.869 45.100 0.018 0.000 0.632 126 G HN 0.671 nan 8.290 nan 0.000 0.503 127 c N 2.875 121.492 118.600 0.029 0.000 2.585 127 c HA 0.581 5.143 4.570 -0.013 0.000 0.406 127 c C 1.116 175.219 174.090 0.022 0.000 1.312 127 c CA -0.838 55.507 56.329 0.027 0.000 1.924 127 c CB -0.051 42.479 42.510 0.032 0.000 2.578 127 c HN 0.482 nan 8.230 nan 0.000 0.580 128 R N 3.152 123.662 120.500 0.017 0.000 2.343 128 R HA 0.586 4.918 4.340 -0.013 0.000 0.326 128 R C -0.453 175.856 176.300 0.015 0.000 1.055 128 R CA 0.245 56.353 56.100 0.014 0.000 0.961 128 R CB 0.054 30.361 30.300 0.011 0.000 0.978 128 R HN 0.667 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.233 121.223 0.016 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 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502