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 2z18_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 0.000 176.622 176.600 0.036 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 2 V N 5.164 125.084 119.914 0.011 0.000 2.333 2 V HA 0.420 4.542 4.120 0.003 0.000 0.274 2 V C -0.271 175.866 176.094 0.072 0.000 1.028 2 V CA -0.470 61.889 62.300 0.098 0.000 0.851 2 V CB 0.157 32.033 31.823 0.088 0.000 1.000 2 V HN 0.548 nan 8.190 nan 0.000 0.456 3 F N 2.514 122.507 119.950 0.072 0.000 2.380 3 F HA 0.623 5.153 4.527 0.005 0.000 0.325 3 F C 1.248 177.036 175.800 -0.020 0.000 1.136 3 F CA 0.363 58.355 58.000 -0.013 0.000 1.171 3 F CB 0.929 39.859 39.000 -0.117 0.000 1.230 3 F HN 0.545 nan 8.300 nan 0.000 0.554 4 G N 1.118 109.989 108.800 0.119 0.000 2.504 4 G HA2 0.258 4.220 3.960 0.003 0.000 0.288 4 G HA3 0.258 4.220 3.960 0.003 0.000 0.288 4 G C 0.697 175.450 174.900 -0.245 0.000 1.182 4 G CA -0.608 44.510 45.100 0.029 0.000 0.894 4 G HN 0.756 nan 8.290 nan 0.000 0.521 5 R N -0.330 120.035 120.500 -0.226 0.000 2.094 5 R HA -0.141 4.201 4.340 0.003 0.000 0.239 5 R C 2.287 178.465 176.300 -0.203 0.000 1.137 5 R CA 2.303 58.194 56.100 -0.348 0.000 0.943 5 R CB -0.696 29.691 30.300 0.145 0.000 0.850 5 R HN 0.518 nan 8.270 nan 0.000 0.433 6 c N 0.566 119.131 118.600 -0.058 0.000 2.450 6 c HA 0.006 4.578 4.570 0.003 0.000 0.279 6 c C 2.526 176.602 174.090 -0.023 0.000 1.335 6 c CA 0.570 56.886 56.329 -0.022 0.000 1.749 6 c CB -0.712 41.803 42.510 0.008 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.722 120.922 120.200 -0.000 0.000 2.077 7 E HA -0.245 4.107 4.350 0.003 0.000 0.193 7 E C 2.042 178.706 176.600 0.106 0.000 0.989 7 E CA 1.168 57.620 56.400 0.088 0.000 0.800 7 E CB -0.164 29.621 29.700 0.142 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.452 8 L N 0.777 121.954 121.223 -0.076 0.000 2.056 8 L HA -0.017 4.325 4.340 0.003 0.000 0.207 8 L C 2.270 178.978 176.870 -0.270 0.000 1.078 8 L CA 2.027 56.606 54.840 -0.435 0.000 0.749 8 L CB -0.688 40.908 42.059 -0.771 0.000 0.901 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.329 122.388 122.820 -0.172 0.000 1.908 9 A HA -0.159 4.163 4.320 0.003 0.000 0.218 9 A C 2.461 180.018 177.584 -0.046 0.000 1.181 9 A CA 1.947 53.940 52.037 -0.075 0.000 0.627 9 A CB -1.181 17.816 19.000 -0.006 0.000 0.818 9 A HN 0.575 nan 8.150 nan 0.000 0.445 10 A N -0.207 122.597 122.820 -0.025 0.000 1.877 10 A HA 0.156 4.478 4.320 0.003 0.000 0.216 10 A C 2.526 180.111 177.584 0.001 0.000 1.186 10 A CA 2.173 54.209 52.037 -0.002 0.000 0.620 10 A CB -1.057 17.953 19.000 0.017 0.000 0.822 10 A HN 1.088 nan 8.150 nan 0.000 0.443 11 A N -0.659 122.167 122.820 0.011 0.000 1.902 11 A HA -0.107 4.215 4.320 0.003 0.000 0.217 11 A C 2.265 179.890 177.584 0.069 0.000 1.181 11 A CA 1.799 53.875 52.037 0.066 0.000 0.623 11 A CB -0.536 18.505 19.000 0.067 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.953 118.598 119.600 -0.081 0.000 2.159 12 M HA -0.145 4.337 4.480 0.003 0.000 0.263 12 M C 2.265 178.503 176.300 -0.103 0.000 1.063 12 M CA 1.973 57.188 55.300 -0.142 0.000 1.110 12 M CB -0.275 32.203 32.600 -0.203 0.000 1.374 12 M HN 0.483 nan 8.290 nan 0.000 0.411 13 K N 0.542 120.905 120.400 -0.061 0.000 2.057 13 K HA -0.145 4.178 4.320 0.003 0.000 0.207 13 K C 2.003 178.569 176.600 -0.058 0.000 1.049 13 K CA 1.380 57.638 56.287 -0.048 0.000 0.931 13 K CB 0.017 32.505 32.500 -0.020 0.000 0.714 13 K HN 0.196 nan 8.250 nan 0.000 0.440 14 R N -0.517 119.948 120.500 -0.059 0.000 2.105 14 R HA -0.117 4.225 4.340 0.003 0.000 0.239 14 R C 1.670 177.836 176.300 -0.224 0.000 1.135 14 R CA 1.353 57.372 56.100 -0.135 0.000 0.967 14 R CB -0.235 29.966 30.300 -0.164 0.000 0.861 14 R HN 0.419 nan 8.270 nan 0.000 0.442 15 H N -1.108 117.882 119.070 -0.133 0.000 2.524 15 H HA 0.130 4.688 4.556 0.003 0.000 0.280 15 H C 0.922 176.123 175.328 -0.211 0.000 1.018 15 H CA 0.760 56.707 56.048 -0.167 0.000 1.165 15 H CB 0.813 30.454 29.762 -0.201 0.000 1.411 15 H HN 0.484 nan 8.280 nan 0.000 0.569 16 G N 1.283 110.022 108.800 -0.102 0.000 2.137 16 G HA2 -0.255 3.707 3.960 0.003 0.000 0.237 16 G HA3 -0.255 3.707 3.960 0.003 0.000 0.237 16 G C 1.016 175.816 174.900 -0.166 0.000 1.002 16 G CA 0.254 45.291 45.100 -0.105 0.000 0.702 16 G HN 0.418 nan 8.290 nan 0.000 0.515 17 L N -0.111 120.931 121.223 -0.301 0.000 2.492 17 L HA 0.159 4.501 4.340 0.003 0.000 0.223 17 L C 1.241 178.017 176.870 -0.157 0.000 1.132 17 L CA 0.243 54.760 54.840 -0.539 0.000 0.850 17 L CB 0.019 41.400 42.059 -1.130 0.000 0.966 17 L HN 0.208 nan 8.230 nan 0.000 0.454 18 D N 1.198 121.593 120.400 -0.009 0.000 2.349 18 D HA -0.029 4.613 4.640 0.003 0.000 0.266 18 D C 0.427 176.830 176.300 0.172 0.000 1.293 18 D CA 0.458 54.532 54.000 0.122 0.000 0.926 18 D CB 0.156 41.005 40.800 0.082 0.000 1.090 18 D HN 0.058 nan 8.370 nan 0.000 0.502 19 N N 2.233 121.095 118.700 0.270 0.000 2.979 19 N HA -0.282 4.460 4.740 0.003 0.000 0.234 19 N C -0.503 175.163 175.510 0.259 0.000 0.938 19 N CA 0.258 53.443 53.050 0.225 0.000 0.961 19 N CB -2.052 36.507 38.487 0.119 0.000 1.089 19 N HN 0.560 nan 8.380 nan 0.000 0.576 20 Y N 3.448 123.884 120.300 0.228 0.000 2.721 20 Y HA -0.013 4.539 4.550 0.004 0.000 0.329 20 Y C 1.204 177.317 175.900 0.355 0.000 1.211 20 Y CA 0.580 58.803 58.100 0.206 0.000 1.512 20 Y CB 0.409 38.898 38.460 0.049 0.000 1.249 20 Y HN 0.064 nan 8.280 nan 0.000 0.549 21 R N 3.980 124.270 120.500 -0.350 0.000 3.610 21 R HA -0.222 4.120 4.340 0.003 0.000 0.274 21 R C 0.976 177.235 176.300 -0.068 0.000 1.123 21 R CA 1.051 57.029 56.100 -0.203 0.000 0.747 21 R CB -2.294 27.889 30.300 -0.196 0.000 1.149 21 R HN 1.504 nan 8.270 nan 0.000 0.471 22 G N -1.563 107.193 108.800 -0.074 0.000 2.157 22 G HA2 -0.351 3.611 3.960 0.003 0.000 0.248 22 G HA3 -0.351 3.611 3.960 0.003 0.000 0.248 22 G C -0.321 174.395 174.900 -0.306 0.000 0.979 22 G CA 0.331 45.307 45.100 -0.207 0.000 0.650 22 G HN 0.377 nan 8.290 nan 0.000 0.529 23 Y N 2.288 122.661 120.300 0.122 0.000 2.491 23 Y HA 0.546 5.094 4.550 -0.002 0.000 0.334 23 Y C 1.114 177.173 175.900 0.265 0.000 0.969 23 Y CA -0.406 57.747 58.100 0.088 0.000 1.241 23 Y CB 1.070 39.417 38.460 -0.188 0.000 1.105 23 Y HN 0.385 nan 8.280 nan 0.000 0.503 24 S N 2.049 117.909 115.700 0.266 0.000 2.566 24 S HA -0.044 4.428 4.470 0.003 0.000 0.280 24 S C 1.248 176.060 174.600 0.354 0.000 1.343 24 S CA -0.693 57.664 58.200 0.262 0.000 1.036 24 S CB 0.774 64.079 63.200 0.175 0.000 0.866 24 S HN 0.762 nan 8.310 nan 0.000 0.526 25 L N 3.181 124.601 121.223 0.329 0.000 2.051 25 L HA 0.015 4.357 4.340 0.003 0.000 0.214 25 L C 2.463 179.538 176.870 0.342 0.000 1.076 25 L CA 2.576 57.634 54.840 0.362 0.000 0.758 25 L CB -1.550 40.625 42.059 0.194 0.000 0.890 25 L HN 1.011 nan 8.230 nan 0.000 0.433 26 G N -0.985 107.975 108.800 0.266 0.000 2.462 26 G HA2 -0.311 3.651 3.960 0.003 0.000 0.220 26 G HA3 -0.311 3.651 3.960 0.003 0.000 0.220 26 G C 1.471 176.463 174.900 0.154 0.000 1.121 26 G CA 0.815 46.077 45.100 0.271 0.000 0.758 26 G HN 0.514 nan 8.290 nan 0.000 0.559 27 N N 0.240 119.014 118.700 0.124 0.000 2.104 27 N HA -0.133 4.609 4.740 0.003 0.000 0.190 27 N C 1.940 177.316 175.510 -0.222 0.000 1.024 27 N CA 1.425 54.472 53.050 -0.006 0.000 0.853 27 N CB -0.268 38.126 38.487 -0.156 0.000 1.008 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 0.913 122.143 121.300 -0.117 0.000 2.453 28 W HA 0.053 4.711 4.660 -0.003 0.000 0.289 28 W C 2.338 178.706 176.519 -0.252 0.000 1.215 28 W CA -0.152 57.029 57.345 -0.272 0.000 1.297 28 W CB -0.784 28.516 29.460 -0.266 0.000 1.113 28 W HN -0.208 nan 8.180 nan 0.000 0.551 29 V N -0.148 119.791 119.914 0.041 0.000 2.307 29 V HA -0.334 3.788 4.120 0.003 0.000 0.245 29 V C 2.219 178.150 176.094 -0.272 0.000 1.045 29 V CA 1.815 64.103 62.300 -0.020 0.000 1.024 29 V CB -1.310 30.566 31.823 0.088 0.000 0.651 29 V HN 0.421 nan 8.190 nan 0.000 0.449 30 c N 0.512 118.709 118.600 -0.671 0.000 2.429 30 c HA -0.119 4.453 4.570 0.003 0.000 0.277 30 c C 3.091 176.897 174.090 -0.472 0.000 1.262 30 c CA 0.902 56.522 56.329 -1.182 0.000 1.733 30 c CB -1.239 40.647 42.510 -1.040 0.000 2.010 30 c HN 0.583 nan 8.230 nan 0.000 0.483 31 A N 0.377 123.059 122.820 -0.230 0.000 1.902 31 A HA 0.086 4.408 4.320 0.003 0.000 0.217 31 A C 2.496 179.981 177.584 -0.165 0.000 1.181 31 A CA 2.298 54.257 52.037 -0.129 0.000 0.623 31 A CB -1.210 17.608 19.000 -0.304 0.000 0.818 31 A HN 0.865 nan 8.150 nan 0.000 0.443 32 A N -0.018 122.692 122.820 -0.182 0.000 1.933 32 A HA -0.153 4.169 4.320 0.003 0.000 0.218 32 A C 2.052 179.498 177.584 -0.229 0.000 1.175 32 A CA 2.381 54.362 52.037 -0.094 0.000 0.628 32 A CB -0.432 18.602 19.000 0.057 0.000 0.814 32 A HN 0.521 nan 8.150 nan 0.000 0.444 33 K N -0.432 119.663 120.400 -0.509 0.000 2.009 33 K HA -0.121 4.201 4.320 0.003 0.000 0.210 33 K C 1.401 177.535 176.600 -0.777 0.000 1.049 33 K CA 2.127 57.720 56.287 -1.155 0.000 0.929 33 K CB -0.653 31.050 32.500 -1.328 0.000 0.714 33 K HN 0.436 nan 8.250 nan 0.000 0.440 34 F N 0.676 120.451 119.950 -0.292 0.000 2.416 34 F HA 0.066 4.595 4.527 0.003 0.000 0.296 34 F C 2.254 177.997 175.800 -0.095 0.000 1.099 34 F CA 0.379 58.284 58.000 -0.157 0.000 1.427 34 F CB 0.099 39.030 39.000 -0.115 0.000 1.079 34 F HN 0.051 nan 8.300 nan 0.000 0.536 35 E N -0.009 120.225 120.200 0.057 0.000 2.072 35 E HA -0.118 4.234 4.350 0.003 0.000 0.190 35 E C 2.011 178.631 176.600 0.033 0.000 0.982 35 E CA 1.739 58.186 56.400 0.080 0.000 0.803 35 E CB -0.270 29.499 29.700 0.116 0.000 0.755 35 E HN 0.389 nan 8.360 nan 0.000 0.453 36 S N -1.100 114.583 115.700 -0.028 0.000 2.787 36 S HA 0.111 4.583 4.470 0.003 0.000 0.255 36 S C 0.490 175.053 174.600 -0.061 0.000 1.051 36 S CA 0.005 58.199 58.200 -0.010 0.000 1.124 36 S CB 0.349 63.573 63.200 0.040 0.000 1.104 36 S HN 0.022 nan 8.310 nan 0.000 0.623 37 N N 1.170 119.740 118.700 -0.216 0.000 2.725 37 N HA -0.204 4.538 4.740 0.003 0.000 0.249 37 N C -0.583 174.819 175.510 -0.181 0.000 1.103 37 N CA 0.965 53.819 53.050 -0.325 0.000 0.707 37 N CB -2.190 36.210 38.487 -0.144 0.000 1.043 37 N HN 0.596 nan 8.380 nan 0.000 0.553 38 F N -3.373 116.570 119.950 -0.011 0.000 2.988 38 F HA -0.255 4.273 4.527 0.002 0.000 0.287 38 F C 0.777 176.650 175.800 0.123 0.000 0.781 38 F CA 0.470 58.492 58.000 0.036 0.000 1.221 38 F CB -2.059 36.990 39.000 0.081 0.000 1.392 38 F HN 0.316 nan 8.300 nan 0.000 0.425 39 N N 0.944 119.777 118.700 0.222 0.000 2.437 39 N HA 0.258 5.000 4.740 0.003 0.000 0.259 39 N C 1.213 176.824 175.510 0.168 0.000 0.983 39 N CA 0.641 53.801 53.050 0.184 0.000 0.937 39 N CB 1.365 39.919 38.487 0.112 0.000 1.122 39 N HN 0.218 nan 8.380 nan 0.000 0.499 40 T N 0.762 115.436 114.554 0.199 0.000 3.007 40 T HA -0.101 4.251 4.350 0.003 0.000 0.270 40 T C 1.020 175.798 174.700 0.130 0.000 1.107 40 T CA 1.205 63.408 62.100 0.172 0.000 1.118 40 T CB 0.020 69.004 68.868 0.193 0.000 0.889 40 T HN 0.568 nan 8.240 nan 0.000 0.506 41 Q N 0.507 120.375 119.800 0.113 0.000 2.247 41 Q HA 0.509 4.851 4.340 0.003 0.000 0.204 41 Q C 0.617 176.674 176.000 0.095 0.000 0.872 41 Q CA -0.404 55.460 55.803 0.103 0.000 0.951 41 Q CB 0.438 29.224 28.738 0.080 0.000 1.099 41 Q HN 0.679 nan 8.270 nan 0.000 0.501 42 A N 1.215 124.089 122.820 0.089 0.000 2.567 42 A HA 0.193 4.515 4.320 0.003 0.000 0.240 42 A C -0.067 177.546 177.584 0.048 0.000 1.053 42 A CA 0.706 52.781 52.037 0.063 0.000 0.755 42 A CB 0.245 19.281 19.000 0.059 0.000 0.978 42 A HN 0.097 nan 8.150 nan 0.000 0.507 43 T N 3.982 118.537 114.554 0.001 0.000 3.071 43 T HA 0.425 4.777 4.350 0.003 0.000 0.311 43 T C -0.943 173.691 174.700 -0.109 0.000 1.042 43 T CA -0.743 61.303 62.100 -0.089 0.000 1.028 43 T CB 0.962 69.794 68.868 -0.061 0.000 1.068 43 T HN 0.686 nan 8.240 nan 0.000 0.451 44 N N 2.555 121.161 118.700 -0.157 0.000 2.410 44 N HA 0.335 5.078 4.740 0.003 0.000 0.287 44 N C -0.838 174.593 175.510 -0.133 0.000 1.044 44 N CA -0.689 52.300 53.050 -0.103 0.000 0.881 44 N CB 2.528 40.985 38.487 -0.051 0.000 1.405 44 N HN 0.392 nan 8.380 nan 0.000 0.490 45 R N 1.806 122.247 120.500 -0.097 0.000 2.215 45 R HA 0.373 4.715 4.340 0.003 0.000 0.336 45 R C -0.430 175.839 176.300 -0.051 0.000 0.996 45 R CA -0.657 55.392 56.100 -0.086 0.000 0.847 45 R CB 0.702 30.964 30.300 -0.063 0.000 1.127 45 R HN 0.412 nan 8.270 nan 0.000 0.465 46 N N 0.680 119.353 118.700 -0.045 0.000 2.466 46 N HA 0.057 4.799 4.740 0.003 0.000 0.294 46 N C 0.790 176.287 175.510 -0.022 0.000 1.129 46 N CA -0.379 52.654 53.050 -0.027 0.000 0.931 46 N CB 1.811 40.287 38.487 -0.019 0.000 1.193 46 N HN 0.340 nan 8.380 nan 0.000 0.500 47 T N -0.265 114.279 114.554 -0.016 0.000 2.962 47 T HA -0.135 4.217 4.350 0.003 0.000 0.270 47 T C 0.767 175.458 174.700 -0.016 0.000 1.088 47 T CA 1.188 63.279 62.100 -0.014 0.000 1.127 47 T CB -0.274 68.588 68.868 -0.010 0.000 0.883 47 T HN 0.601 nan 8.240 nan 0.000 0.493 48 D N -0.538 119.854 120.400 -0.014 0.000 2.336 48 D HA 0.214 4.856 4.640 0.003 0.000 0.229 48 D C 1.487 177.770 176.300 -0.028 0.000 1.061 48 D CA 0.842 54.834 54.000 -0.014 0.000 0.875 48 D CB -0.690 40.110 40.800 -0.001 0.000 0.904 48 D HN 0.477 nan 8.370 nan 0.000 0.525 49 G N 0.134 108.913 108.800 -0.035 0.000 2.217 49 G HA2 -0.282 3.680 3.960 0.003 0.000 0.246 49 G HA3 -0.282 3.680 3.960 0.003 0.000 0.246 49 G C 0.376 175.241 174.900 -0.058 0.000 0.990 49 G CA 0.313 45.381 45.100 -0.053 0.000 0.627 49 G HN 0.839 nan 8.290 nan 0.000 0.522 50 S N 0.359 116.035 115.700 -0.040 0.000 2.548 50 S HA 0.629 5.101 4.470 0.003 0.000 0.277 50 S C -0.022 174.556 174.600 -0.036 0.000 1.315 50 S CA 0.538 58.723 58.200 -0.024 0.000 1.050 50 S CB 1.905 65.111 63.200 0.009 0.000 0.918 50 S HN 0.568 nan 8.310 nan 0.000 0.497 51 T N 3.197 117.727 114.554 -0.039 0.000 2.779 51 T HA 0.403 4.755 4.350 0.003 0.000 0.280 51 T C -1.129 173.438 174.700 -0.222 0.000 0.987 51 T CA -0.685 61.312 62.100 -0.172 0.000 0.966 51 T CB 0.906 69.647 68.868 -0.211 0.000 0.933 51 T HN 0.619 nan 8.240 nan 0.000 0.442 52 D N 2.328 122.562 120.400 -0.276 0.000 2.193 52 D HA 0.354 4.996 4.640 0.003 0.000 0.244 52 D C -0.837 175.312 176.300 -0.252 0.000 1.064 52 D CA -0.105 53.820 54.000 -0.124 0.000 0.845 52 D CB 1.171 41.957 40.800 -0.023 0.000 1.148 52 D HN 0.471 nan 8.370 nan 0.000 0.464 53 Y N 0.533 120.891 120.300 0.096 0.000 2.350 53 Y HA 0.506 5.057 4.550 0.002 0.000 0.338 53 Y C 1.103 177.056 175.900 0.089 0.000 0.961 53 Y CA -0.314 57.836 58.100 0.083 0.000 1.100 53 Y CB 2.169 40.676 38.460 0.078 0.000 1.179 53 Y HN 0.651 nan 8.280 nan 0.000 0.454 54 G N 1.998 110.935 108.800 0.228 0.000 2.660 54 G HA2 -0.292 3.670 3.960 0.003 0.000 0.215 54 G HA3 -0.292 3.670 3.960 0.003 0.000 0.215 54 G C 0.469 175.445 174.900 0.126 0.000 1.345 54 G CA -0.121 45.079 45.100 0.166 0.000 0.877 54 G HN 0.815 nan 8.290 nan 0.000 0.549 55 I N -0.172 120.455 120.570 0.095 0.000 2.567 55 I HA 0.082 4.254 4.170 0.003 0.000 0.257 55 I C 1.893 178.036 176.117 0.043 0.000 1.184 55 I CA 1.323 62.662 61.300 0.064 0.000 1.451 55 I CB -0.134 37.875 38.000 0.016 0.000 1.089 55 I HN 0.359 nan 8.210 nan 0.000 0.441 56 L N 0.312 121.581 121.223 0.077 0.000 2.857 56 L HA 0.207 4.549 4.340 0.003 0.000 0.249 56 L C 0.088 177.162 176.870 0.340 0.000 1.172 56 L CA -0.156 54.760 54.840 0.126 0.000 0.980 56 L CB 0.265 42.360 42.059 0.060 0.000 1.299 56 L HN 0.160 nan 8.230 nan 0.000 0.535 57 Q N 0.881 120.821 119.800 0.232 0.000 2.439 57 Q HA -0.186 4.156 4.340 0.003 0.000 0.325 57 Q C -0.158 175.985 176.000 0.238 0.000 1.372 57 Q CA 0.979 56.909 55.803 0.212 0.000 0.909 57 Q CB -1.725 27.122 28.738 0.182 0.000 1.167 57 Q HN 0.502 nan 8.270 nan 0.000 0.418 58 I N 1.073 121.801 120.570 0.263 0.000 2.529 58 I HA 0.054 4.226 4.170 0.003 0.000 0.284 58 I C 1.070 177.366 176.117 0.297 0.000 1.082 58 I CA -0.280 61.160 61.300 0.233 0.000 1.406 58 I CB 0.624 38.745 38.000 0.202 0.000 1.405 58 I HN 0.072 nan 8.210 nan 0.000 0.548 59 N N 3.525 122.429 118.700 0.340 0.000 2.444 59 N HA 0.033 4.776 4.740 0.003 0.000 0.271 59 N C 0.922 176.642 175.510 0.350 0.000 1.069 59 N CA -0.122 53.127 53.050 0.332 0.000 0.965 59 N CB 1.176 39.857 38.487 0.324 0.000 1.092 59 N HN 0.600 nan 8.380 nan 0.000 0.476 60 S N 3.360 119.216 115.700 0.259 0.000 2.474 60 S HA -0.165 4.307 4.470 0.003 0.000 0.235 60 S C 1.750 176.339 174.600 -0.018 0.000 0.997 60 S CA 0.553 58.861 58.200 0.181 0.000 0.949 60 S CB -0.131 63.214 63.200 0.241 0.000 0.766 60 S HN 0.669 nan 8.310 nan 0.000 0.517 61 R N 0.374 120.798 120.500 -0.128 0.000 2.120 61 R HA -0.012 4.330 4.340 0.003 0.000 0.234 61 R C 1.195 177.038 176.300 -0.762 0.000 1.123 61 R CA 1.763 57.578 56.100 -0.476 0.000 0.975 61 R CB -0.539 29.424 30.300 -0.561 0.000 0.866 61 R HN 0.674 nan 8.270 nan 0.000 0.446 62 W N -3.377 117.737 121.300 -0.311 0.000 3.097 62 W HA 0.258 4.931 4.660 0.022 0.000 0.245 62 W C 0.908 177.005 176.519 -0.703 0.000 1.120 62 W CA -0.688 56.230 57.345 -0.713 0.000 1.468 62 W CB 0.099 28.762 29.460 -1.329 0.000 0.851 62 W HN -0.013 nan 8.180 nan 0.000 0.692 63 W N -0.288 121.130 121.300 0.198 0.000 2.940 63 W HA 0.299 4.953 4.660 -0.011 0.000 0.297 63 W C 0.604 177.169 176.519 0.078 0.000 1.149 63 W CA -0.180 57.247 57.345 0.136 0.000 1.564 63 W CB 0.086 29.617 29.460 0.119 0.000 1.010 63 W HN -0.304 nan 8.180 nan 0.000 0.578 64 c N -0.817 117.912 118.600 0.215 0.000 3.241 64 c HA 0.670 5.242 4.570 0.003 0.000 0.312 64 c C -0.749 173.359 174.090 0.031 0.000 1.350 64 c CA -1.293 55.098 56.329 0.103 0.000 1.415 64 c CB 1.073 43.618 42.510 0.057 0.000 1.770 64 c HN 0.129 nan 8.230 nan 0.000 0.466 65 N N 0.778 119.470 118.700 -0.013 0.000 2.425 65 N HA 0.497 5.239 4.740 0.003 0.000 0.268 65 N C 0.047 175.521 175.510 -0.060 0.000 0.991 65 N CA -0.068 52.966 53.050 -0.028 0.000 0.931 65 N CB 1.112 39.586 38.487 -0.022 0.000 1.130 65 N HN 0.863 nan 8.380 nan 0.000 0.493 66 D N 2.067 122.446 120.400 -0.035 0.000 2.469 66 D HA 0.223 4.865 4.640 0.003 0.000 0.213 66 D C 1.131 177.430 176.300 -0.002 0.000 1.135 66 D CA 0.243 54.227 54.000 -0.028 0.000 0.834 66 D CB -0.143 40.676 40.800 0.031 0.000 1.009 66 D HN 0.680 nan 8.370 nan 0.000 0.507 67 G N 1.274 110.070 108.800 -0.008 0.000 2.253 67 G HA2 -0.412 3.551 3.960 0.003 0.000 0.251 67 G HA3 -0.412 3.551 3.960 0.003 0.000 0.251 67 G C 1.239 176.136 174.900 -0.006 0.000 0.998 67 G CA 0.290 45.385 45.100 -0.008 0.000 0.621 67 G HN 0.466 nan 8.290 nan 0.000 0.524 68 R N 1.151 121.653 120.500 0.003 0.000 2.240 68 R HA 0.178 4.520 4.340 0.003 0.000 0.203 68 R C 0.576 176.866 176.300 -0.017 0.000 1.011 68 R CA 1.691 57.791 56.100 0.001 0.000 1.007 68 R CB 0.046 30.356 30.300 0.017 0.000 0.911 68 R HN 0.577 nan 8.270 nan 0.000 0.468 69 T N -1.680 112.856 114.554 -0.030 0.000 3.068 69 T HA 0.306 4.658 4.350 0.003 0.000 0.364 69 T C -2.025 172.634 174.700 -0.069 0.000 1.161 69 T CA -1.698 60.369 62.100 -0.054 0.000 1.155 69 T CB 1.753 70.576 68.868 -0.076 0.000 1.060 69 T HN -0.071 nan 8.240 nan 0.000 0.513 70 P HA 0.024 nan 4.420 nan 0.000 0.222 70 P C 1.517 178.772 177.300 -0.075 0.000 1.147 70 P CA 0.725 63.791 63.100 -0.056 0.000 0.790 70 P CB -0.212 31.463 31.700 -0.041 0.000 0.780 71 G N -0.069 108.674 108.800 -0.095 0.000 3.088 71 G HA2 0.038 4.000 3.960 0.003 0.000 0.212 71 G HA3 0.038 4.000 3.960 0.003 0.000 0.212 71 G C 0.703 175.493 174.900 -0.183 0.000 1.173 71 G CA 0.160 45.190 45.100 -0.116 0.000 0.779 71 G HN 0.468 nan 8.290 nan 0.000 0.540 72 S N -0.380 115.205 115.700 -0.192 0.000 2.713 72 S HA 0.741 5.214 4.470 0.003 0.000 0.277 72 S C 0.141 174.604 174.600 -0.228 0.000 1.168 72 S CA -0.763 57.258 58.200 -0.297 0.000 0.994 72 S CB 1.857 64.896 63.200 -0.268 0.000 1.054 72 S HN 0.059 nan 8.310 nan 0.000 0.555 73 R N 0.448 120.792 120.500 -0.261 0.000 2.923 73 R HA 0.462 4.804 4.340 0.003 0.000 0.252 73 R C -0.720 175.534 176.300 -0.077 0.000 1.130 73 R CA -0.725 55.309 56.100 -0.110 0.000 1.043 73 R CB 0.459 30.758 30.300 -0.002 0.000 1.205 73 R HN 0.937 nan 8.270 nan 0.000 0.495 74 N N 1.184 119.872 118.700 -0.020 0.000 2.752 74 N HA 0.160 4.902 4.740 0.003 0.000 0.260 74 N C 0.070 175.622 175.510 0.070 0.000 1.562 74 N CA -0.004 53.063 53.050 0.029 0.000 0.788 74 N CB 0.477 38.976 38.487 0.020 0.000 1.192 74 N HN 0.358 nan 8.380 nan 0.000 0.503 75 L N 0.055 121.331 121.223 0.088 0.000 2.492 75 L HA 0.075 4.417 4.340 0.003 0.000 0.223 75 L C 1.501 178.545 176.870 0.289 0.000 1.132 75 L CA 0.526 55.456 54.840 0.149 0.000 0.850 75 L CB 0.045 42.111 42.059 0.011 0.000 0.966 75 L HN 0.579 nan 8.230 nan 0.000 0.454 76 c N -0.284 118.514 118.600 0.331 0.000 2.618 76 c HA 0.134 4.706 4.570 0.003 0.000 0.264 76 c C 1.342 175.511 174.090 0.131 0.000 1.334 76 c CA -0.375 56.093 56.329 0.231 0.000 1.731 76 c CB -1.470 41.171 42.510 0.218 0.000 1.852 76 c HN 0.750 nan 8.230 nan 0.000 0.566 77 N N 0.992 119.758 118.700 0.110 0.000 2.738 77 N HA -0.191 4.551 4.740 0.003 0.000 0.249 77 N C -0.563 174.974 175.510 0.045 0.000 1.047 77 N CA 1.067 54.156 53.050 0.064 0.000 0.707 77 N CB -1.416 37.105 38.487 0.056 0.000 0.937 77 N HN 0.761 nan 8.380 nan 0.000 0.545 78 I N -3.731 116.865 120.570 0.042 0.000 2.894 78 I HA 0.737 4.909 4.170 0.003 0.000 0.302 78 I C -2.595 173.516 176.117 -0.009 0.000 1.188 78 I CA -2.351 58.959 61.300 0.017 0.000 1.014 78 I CB 2.600 40.612 38.000 0.020 0.000 1.242 78 I HN -0.208 nan 8.210 nan 0.000 0.430 79 P HA 0.154 nan 4.420 nan 0.000 0.275 79 P C 0.470 177.692 177.300 -0.129 0.000 1.228 79 P CA -0.188 62.870 63.100 -0.070 0.000 0.786 79 P CB 1.241 32.905 31.700 -0.060 0.000 0.927 80 c N 1.430 119.885 118.600 -0.242 0.000 2.419 80 c HA -0.125 4.447 4.570 0.003 0.000 0.281 80 c C 2.946 176.771 174.090 -0.441 0.000 1.336 80 c CA 1.681 57.714 56.329 -0.494 0.000 1.770 80 c CB -1.922 39.938 42.510 -1.084 0.000 1.929 80 c HN 0.723 nan 8.230 nan 0.000 0.509 81 S N 2.044 117.582 115.700 -0.271 0.000 2.419 81 S HA -0.154 4.318 4.470 0.003 0.000 0.235 81 S C 1.937 176.493 174.600 -0.073 0.000 1.019 81 S CA 1.401 59.520 58.200 -0.135 0.000 0.982 81 S CB -0.522 62.633 63.200 -0.074 0.000 0.789 81 S HN 0.655 nan 8.310 nan 0.000 0.490 82 A N 1.824 124.602 122.820 -0.071 0.000 2.024 82 A HA 0.159 4.481 4.320 0.003 0.000 0.220 82 A C 2.151 179.725 177.584 -0.017 0.000 1.164 82 A CA 1.250 53.267 52.037 -0.033 0.000 0.643 82 A CB -0.775 18.210 19.000 -0.026 0.000 0.806 82 A HN 0.600 nan 8.150 nan 0.000 0.451 83 L N -0.938 120.271 121.223 -0.023 0.000 2.610 83 L HA 0.089 4.431 4.340 0.003 0.000 0.232 83 L C 1.068 177.981 176.870 0.072 0.000 1.149 83 L CA 0.207 55.065 54.840 0.031 0.000 0.872 83 L CB -0.141 41.960 42.059 0.070 0.000 0.992 83 L HN 0.331 nan 8.230 nan 0.000 0.447 84 L N -1.023 120.232 121.223 0.054 0.000 2.857 84 L HA 0.170 4.512 4.340 0.003 0.000 0.249 84 L C 1.130 178.039 176.870 0.065 0.000 1.172 84 L CA -0.293 54.599 54.840 0.086 0.000 0.980 84 L CB 0.180 42.299 42.059 0.101 0.000 1.299 84 L HN 0.175 nan 8.230 nan 0.000 0.535 85 S N -1.075 114.654 115.700 0.048 0.000 2.600 85 S HA 0.082 4.554 4.470 0.003 0.000 0.265 85 S C 1.389 176.029 174.600 0.067 0.000 1.325 85 S CA -0.044 58.181 58.200 0.043 0.000 1.002 85 S CB 1.443 64.659 63.200 0.027 0.000 0.921 85 S HN 0.296 nan 8.310 nan 0.000 0.554 86 S N -0.157 115.577 115.700 0.056 0.000 2.436 86 S HA -0.043 4.429 4.470 0.003 0.000 0.228 86 S C 0.523 175.190 174.600 0.111 0.000 1.014 86 S CA 0.329 58.568 58.200 0.065 0.000 0.950 86 S CB -0.819 62.386 63.200 0.008 0.000 0.784 86 S HN 0.917 nan 8.310 nan 0.000 0.504 87 D N 1.774 122.226 120.400 0.087 0.000 2.264 87 D HA 0.173 4.815 4.640 0.003 0.000 0.249 87 D C 1.116 177.442 176.300 0.045 0.000 1.070 87 D CA -0.704 53.358 54.000 0.102 0.000 0.912 87 D CB 1.288 42.132 40.800 0.074 0.000 1.193 87 D HN 0.467 nan 8.370 nan 0.000 0.427 88 I N -1.794 118.751 120.570 -0.041 0.000 3.812 88 I HA 0.007 4.179 4.170 0.003 0.000 0.320 88 I C 1.025 176.940 176.117 -0.337 0.000 1.276 88 I CA -0.418 60.767 61.300 -0.193 0.000 1.164 88 I CB -0.127 37.691 38.000 -0.304 0.000 1.009 88 I HN 0.138 nan 8.210 nan 0.000 0.431 89 T N 1.663 116.036 114.554 -0.303 0.000 2.746 89 T HA -0.097 4.256 4.350 0.003 0.000 0.267 89 T C 2.158 176.752 174.700 -0.178 0.000 1.039 89 T CA 1.804 63.716 62.100 -0.314 0.000 1.142 89 T CB -0.186 68.673 68.868 -0.015 0.000 0.866 89 T HN 0.602 nan 8.240 nan 0.000 0.444 90 A N 1.260 124.020 122.820 -0.101 0.000 1.930 90 A HA -0.042 4.280 4.320 0.003 0.000 0.217 90 A C 2.616 180.155 177.584 -0.075 0.000 1.175 90 A CA 1.686 53.685 52.037 -0.064 0.000 0.627 90 A CB -0.777 18.205 19.000 -0.030 0.000 0.815 90 A HN 0.421 nan 8.150 nan 0.000 0.443 91 S N -0.475 115.170 115.700 -0.092 0.000 2.368 91 S HA -0.118 4.354 4.470 0.003 0.000 0.225 91 S C 1.890 176.406 174.600 -0.139 0.000 1.030 91 S CA 1.445 59.600 58.200 -0.075 0.000 0.999 91 S CB -0.353 62.808 63.200 -0.065 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.834 122.602 119.914 -0.243 0.000 2.358 92 V HA -0.132 3.991 4.120 0.003 0.000 0.246 92 V C 2.111 178.040 176.094 -0.275 0.000 1.047 92 V CA 1.416 63.519 62.300 -0.328 0.000 1.035 92 V CB -0.745 30.818 31.823 -0.433 0.000 0.658 92 V HN 0.412 nan 8.190 nan 0.000 0.452 93 N N -0.451 118.135 118.700 -0.191 0.000 2.104 93 N HA -0.191 4.552 4.740 0.003 0.000 0.190 93 N C 1.861 177.308 175.510 -0.105 0.000 1.024 93 N CA 1.825 54.793 53.050 -0.136 0.000 0.853 93 N CB -0.803 37.641 38.487 -0.073 0.000 1.008 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.854 119.409 118.600 -0.075 0.000 2.457 94 c HA 0.209 4.781 4.570 0.003 0.000 0.278 94 c C 2.765 176.795 174.090 -0.101 0.000 1.309 94 c CA 0.789 57.086 56.329 -0.053 0.000 1.735 94 c CB -1.208 41.302 42.510 -0.000 0.000 1.992 94 c HN 0.458 nan 8.230 nan 0.000 0.493 95 A N 0.627 123.421 122.820 -0.044 0.000 1.908 95 A HA -0.228 4.094 4.320 0.003 0.000 0.218 95 A C 2.195 179.805 177.584 0.043 0.000 1.181 95 A CA 2.034 54.140 52.037 0.116 0.000 0.627 95 A CB -0.616 18.432 19.000 0.081 0.000 0.818 95 A HN 0.761 nan 8.150 nan 0.000 0.445 96 K N -0.303 119.988 120.400 -0.182 0.000 2.057 96 K HA -0.145 4.177 4.320 0.003 0.000 0.207 96 K C 2.104 178.726 176.600 0.037 0.000 1.049 96 K CA 1.661 57.815 56.287 -0.222 0.000 0.931 96 K CB -0.172 32.050 32.500 -0.464 0.000 0.714 96 K HN 0.441 nan 8.250 nan 0.000 0.440 97 K N 0.712 121.096 120.400 -0.027 0.000 2.057 97 K HA -0.096 4.226 4.320 0.003 0.000 0.207 97 K C 2.105 178.651 176.600 -0.091 0.000 1.049 97 K CA 1.231 57.520 56.287 0.002 0.000 0.931 97 K CB -0.139 32.377 32.500 0.027 0.000 0.714 97 K HN 0.113 nan 8.250 nan 0.000 0.440 98 I N 0.528 120.896 120.570 -0.336 0.000 2.179 98 I HA -0.276 3.896 4.170 0.003 0.000 0.242 98 I C 2.197 178.203 176.117 -0.184 0.000 1.088 98 I CA 1.116 62.052 61.300 -0.607 0.000 1.357 98 I CB -0.219 37.217 38.000 -0.941 0.000 1.051 98 I HN -0.057 nan 8.210 nan 0.000 0.409 99 V N 0.609 120.546 119.914 0.038 0.000 2.453 99 V HA -0.196 3.926 4.120 0.003 0.000 0.247 99 V C 2.478 178.658 176.094 0.145 0.000 1.048 99 V CA 2.025 64.413 62.300 0.147 0.000 1.049 99 V CB -0.517 31.534 31.823 0.381 0.000 0.672 99 V HN 0.579 nan 8.190 nan 0.000 0.457 100 S N -0.190 115.619 115.700 0.183 0.000 2.515 100 S HA -0.110 4.362 4.470 0.003 0.000 0.231 100 S C 1.109 175.758 174.600 0.082 0.000 0.987 100 S CA 0.802 59.077 58.200 0.125 0.000 0.936 100 S CB -0.481 62.823 63.200 0.172 0.000 0.766 100 S HN 0.583 nan 8.310 nan 0.000 0.528 101 D N 2.253 122.700 120.400 0.079 0.000 2.885 101 D HA 0.331 4.973 4.640 0.003 0.000 0.234 101 D C 1.156 177.485 176.300 0.050 0.000 1.129 101 D CA 0.460 54.509 54.000 0.081 0.000 0.991 101 D CB -1.005 39.884 40.800 0.149 0.000 1.137 101 D HN 0.433 nan 8.370 nan 0.000 0.459 102 G N 1.745 110.567 108.800 0.037 0.000 2.341 102 G HA2 -0.348 3.615 3.960 0.003 0.000 0.292 102 G HA3 -0.348 3.615 3.960 0.003 0.000 0.292 102 G C 0.366 175.277 174.900 0.019 0.000 1.021 102 G CA 0.471 45.584 45.100 0.022 0.000 0.905 102 G HN 0.598 nan 8.290 nan 0.000 0.508 103 N N -1.141 117.576 118.700 0.028 0.000 3.343 103 N HA 0.821 5.563 4.740 0.003 0.000 0.330 103 N C 0.459 175.992 175.510 0.039 0.000 1.560 103 N CA 0.464 53.523 53.050 0.015 0.000 0.752 103 N CB 1.189 39.668 38.487 -0.014 0.000 1.863 103 N HN 0.731 nan 8.380 nan 0.000 0.636 104 G N -0.861 107.940 108.800 0.002 0.000 2.782 104 G HA2 0.322 4.284 3.960 0.003 0.000 0.304 104 G HA3 0.322 4.284 3.960 0.003 0.000 0.304 104 G C -0.074 174.673 174.900 -0.256 0.000 1.315 104 G CA -0.401 44.692 45.100 -0.011 0.000 0.791 104 G HN 0.429 nan 8.290 nan 0.000 0.519 105 M N 0.855 120.007 119.600 -0.747 0.000 2.659 105 M HA 0.008 4.490 4.480 0.003 0.000 0.243 105 M C 2.067 178.110 176.300 -0.429 0.000 1.111 105 M CA 0.727 55.457 55.300 -0.950 0.000 1.070 105 M CB -0.397 30.790 32.600 -2.354 0.000 1.525 105 M HN 0.692 nan 8.290 nan 0.000 0.517 106 N N 1.254 119.866 118.700 -0.147 0.000 2.430 106 N HA -0.143 4.599 4.740 0.003 0.000 0.186 106 N C 1.525 177.067 175.510 0.054 0.000 1.032 106 N CA 1.274 54.435 53.050 0.185 0.000 0.893 106 N CB -0.403 38.185 38.487 0.168 0.000 0.957 106 N HN 0.276 nan 8.380 nan 0.000 0.442 107 A N -0.220 122.512 122.820 -0.148 0.000 2.125 107 A HA -0.095 4.228 4.320 0.003 0.000 0.219 107 A C 0.247 177.514 177.584 -0.530 0.000 1.156 107 A CA 0.456 52.250 52.037 -0.405 0.000 0.671 107 A CB -0.442 18.076 19.000 -0.804 0.000 0.794 107 A HN 0.463 nan 8.150 nan 0.000 0.459 108 W N -0.146 121.142 121.300 -0.020 0.000 2.314 108 W HA 0.379 5.041 4.660 0.004 0.000 0.310 108 W C 0.659 177.243 176.519 0.108 0.000 1.075 108 W CA -0.878 56.489 57.345 0.038 0.000 1.253 108 W CB 1.190 30.660 29.460 0.016 0.000 1.238 108 W HN -0.051 nan 8.180 nan 0.000 0.440 109 V N 3.709 123.746 119.914 0.206 0.000 2.332 109 V HA -0.332 3.790 4.120 0.003 0.000 0.248 109 V C 2.227 178.411 176.094 0.149 0.000 1.055 109 V CA 2.725 65.114 62.300 0.148 0.000 1.038 109 V CB -0.977 30.900 31.823 0.090 0.000 0.651 109 V HN 0.716 nan 8.190 nan 0.000 0.450 110 A N -1.419 121.516 122.820 0.191 0.000 2.014 110 A HA -0.220 4.102 4.320 0.003 0.000 0.218 110 A C 1.903 179.554 177.584 0.111 0.000 1.163 110 A CA 1.380 53.487 52.037 0.116 0.000 0.652 110 A CB -0.743 18.355 19.000 0.162 0.000 0.808 110 A HN 0.737 nan 8.150 nan 0.000 0.449 111 W N 0.880 122.211 121.300 0.053 0.000 2.355 111 W HA -0.160 4.506 4.660 0.009 0.000 0.309 111 W C 2.312 178.822 176.519 -0.015 0.000 1.206 111 W CA 1.949 59.285 57.345 -0.015 0.000 1.284 111 W CB -0.128 29.306 29.460 -0.042 0.000 1.145 111 W HN 0.209 nan 8.180 nan 0.000 0.502 112 R N -0.250 120.330 120.500 0.134 0.000 2.096 112 R HA -0.148 4.194 4.340 0.003 0.000 0.235 112 R C 1.394 177.564 176.300 -0.217 0.000 1.127 112 R CA 1.556 57.607 56.100 -0.082 0.000 0.968 112 R CB -0.539 29.824 30.300 0.104 0.000 0.861 112 R HN 0.213 nan 8.270 nan 0.000 0.440 113 N N -0.596 118.015 118.700 -0.150 0.000 2.254 113 N HA 0.043 4.785 4.740 0.003 0.000 0.190 113 N C 0.901 176.265 175.510 -0.244 0.000 1.107 113 N CA 0.411 53.363 53.050 -0.163 0.000 0.869 113 N CB 0.666 39.093 38.487 -0.099 0.000 0.983 113 N HN 0.084 nan 8.380 nan 0.000 0.487 114 R N -1.391 118.918 120.500 -0.318 0.000 2.568 114 R HA 0.347 4.689 4.340 0.003 0.000 0.254 114 R C 0.919 177.027 176.300 -0.320 0.000 0.925 114 R CA 0.125 55.969 56.100 -0.426 0.000 1.025 114 R CB -0.046 29.755 30.300 -0.831 0.000 1.428 114 R HN 0.132 nan 8.270 nan 0.000 0.573 115 c N 0.698 119.058 118.600 -0.401 0.000 2.735 115 c HA 0.271 4.843 4.570 0.003 0.000 0.444 115 c C 1.176 174.931 174.090 -0.559 0.000 1.331 115 c CA -0.533 55.565 56.329 -0.386 0.000 2.225 115 c CB 0.442 42.723 42.510 -0.382 0.000 2.917 115 c HN 0.238 nan 8.230 nan 0.000 0.567 116 K N 1.335 121.106 120.400 -1.048 0.000 2.491 116 K HA 0.306 4.628 4.320 0.003 0.000 0.279 116 K C 1.188 177.564 176.600 -0.372 0.000 1.026 116 K CA 1.335 57.072 56.287 -0.917 0.000 1.070 116 K CB -0.168 31.643 32.500 -1.149 0.000 0.887 116 K HN 0.640 nan 8.250 nan 0.000 0.481 117 G N 2.400 111.089 108.800 -0.184 0.000 2.205 117 G HA2 -0.321 3.641 3.960 0.003 0.000 0.261 117 G HA3 -0.321 3.641 3.960 0.003 0.000 0.261 117 G C 0.258 175.132 174.900 -0.043 0.000 0.980 117 G CA 0.663 45.712 45.100 -0.085 0.000 0.632 117 G HN 0.888 nan 8.290 nan 0.000 0.533 118 T N -1.988 112.545 114.554 -0.036 0.000 2.849 118 T HA 0.518 4.870 4.350 0.003 0.000 0.276 118 T C 0.061 174.809 174.700 0.079 0.000 0.971 118 T CA 0.322 62.440 62.100 0.029 0.000 0.949 118 T CB 1.689 70.598 68.868 0.069 0.000 1.093 118 T HN 0.034 nan 8.240 nan 0.000 0.545 119 D N 0.994 121.450 120.400 0.093 0.000 2.545 119 D HA 0.122 4.764 4.640 0.003 0.000 0.227 119 D C 1.596 178.009 176.300 0.189 0.000 1.150 119 D CA -0.298 53.763 54.000 0.102 0.000 1.046 119 D CB -0.453 40.378 40.800 0.052 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 0.941 121.001 119.914 0.242 0.000 2.626 120 V HA -0.225 3.897 4.120 0.003 0.000 0.252 120 V C 1.890 178.206 176.094 0.371 0.000 1.067 120 V CA 1.135 63.672 62.300 0.395 0.000 1.081 120 V CB -0.764 31.235 31.823 0.293 0.000 0.686 120 V HN 0.312 nan 8.190 nan 0.000 0.468 121 Q N 1.078 121.011 119.800 0.223 0.000 2.234 121 Q HA -0.058 4.284 4.340 0.003 0.000 0.206 121 Q C 2.380 178.470 176.000 0.150 0.000 0.980 121 Q CA 1.783 57.691 55.803 0.174 0.000 0.869 121 Q CB -0.463 28.342 28.738 0.113 0.000 0.912 121 Q HN 0.789 nan 8.270 nan 0.000 0.436 122 A N -0.363 122.514 122.820 0.096 0.000 2.121 122 A HA -0.138 4.184 4.320 0.003 0.000 0.218 122 A C 1.060 178.589 177.584 -0.092 0.000 1.154 122 A CA 0.476 52.493 52.037 -0.034 0.000 0.679 122 A CB -0.744 18.181 19.000 -0.126 0.000 0.795 122 A HN 0.507 nan 8.150 nan 0.000 0.458 123 W N -0.229 121.117 121.300 0.077 0.000 2.611 123 W HA 0.011 4.674 4.660 0.005 0.000 0.251 123 W C 0.974 177.531 176.519 0.062 0.000 1.265 123 W CA 0.239 57.634 57.345 0.084 0.000 1.295 123 W CB -0.035 29.491 29.460 0.111 0.000 1.129 123 W HN 0.216 nan 8.180 nan 0.000 0.630 124 I N 0.998 121.690 120.570 0.203 0.000 3.976 124 I HA 0.108 4.280 4.170 0.003 0.000 0.337 124 I C 1.046 177.203 176.117 0.067 0.000 1.359 124 I CA -0.206 61.172 61.300 0.130 0.000 1.098 124 I CB -1.527 36.548 38.000 0.124 0.000 1.027 124 I HN -0.014 nan 8.210 nan 0.000 0.394 125 R N 1.686 122.205 120.500 0.032 0.000 2.570 125 R HA 0.293 4.635 4.340 0.003 0.000 0.277 125 R C 0.913 177.216 176.300 0.004 0.000 1.039 125 R CA 0.829 56.932 56.100 0.004 0.000 1.065 125 R CB 0.074 30.355 30.300 -0.032 0.000 0.964 125 R HN 0.267 nan 8.270 nan 0.000 0.428 126 G N 1.916 110.720 108.800 0.006 0.000 2.153 126 G HA2 -0.325 3.637 3.960 0.003 0.000 0.252 126 G HA3 -0.325 3.637 3.960 0.003 0.000 0.252 126 G C 0.530 175.438 174.900 0.013 0.000 0.994 126 G CA 0.229 45.332 45.100 0.005 0.000 0.698 126 G HN 0.714 nan 8.290 nan 0.000 0.521 127 c N -0.502 118.110 118.600 0.020 0.000 2.558 127 c HA 0.343 4.915 4.570 0.003 0.000 0.288 127 c C 1.705 175.805 174.090 0.018 0.000 1.338 127 c CA 0.367 56.709 56.329 0.021 0.000 1.760 127 c CB -0.367 42.161 42.510 0.031 0.000 2.159 127 c HN 0.701 nan 8.230 nan 0.000 0.518 128 R N 0.637 121.148 120.500 0.019 0.000 3.251 128 R HA -0.163 4.179 4.340 0.003 0.000 0.249 128 R C -0.313 175.996 176.300 0.014 0.000 0.949 128 R CA 0.147 56.257 56.100 0.016 0.000 0.645 128 R CB -2.072 28.234 30.300 0.011 0.000 1.065 128 R HN 0.582 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.342 4.340 0.003 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502