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 2z4k_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.272 175.510 -0.397 0.000 1.280 3 N CA 0.000 52.919 53.050 -0.218 0.000 0.885 3 N CB 0.000 38.401 38.487 -0.144 0.000 1.341 4 Q N -0.429 119.132 119.800 -0.399 0.000 2.214 4 Q HA 0.470 4.810 4.340 -0.000 0.000 0.251 4 Q C -1.420 174.308 176.000 -0.453 0.000 0.936 4 Q CA -0.622 55.005 55.803 -0.294 0.000 0.894 4 Q CB 1.038 29.697 28.738 -0.132 0.000 1.252 4 Q HN 0.448 nan 8.270 nan 0.000 0.448 5 Y N 0.759 121.175 120.300 0.193 0.000 2.576 5 Y HA 0.464 5.014 4.550 -0.000 0.000 0.346 5 Y C -1.248 174.870 175.900 0.363 0.000 1.018 5 Y CA -0.932 57.305 58.100 0.227 0.000 1.050 5 Y CB 1.660 40.208 38.460 0.147 0.000 1.280 5 Y HN 0.602 nan 8.280 nan 0.000 0.474 6 Y N 0.078 120.560 120.300 0.304 0.000 2.492 6 Y HA 0.803 5.353 4.550 -0.000 0.000 0.346 6 Y C -0.840 175.055 175.900 -0.008 0.000 0.997 6 Y CA -1.043 57.114 58.100 0.094 0.000 1.025 6 Y CB 2.189 40.687 38.460 0.064 0.000 1.263 6 Y HN 0.706 nan 8.280 nan 0.000 0.454 7 G N 3.151 111.315 108.800 -1.059 0.000 2.683 7 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 7 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 7 G C 0.192 174.432 174.900 -1.100 0.000 1.432 7 G CA -0.158 44.417 45.100 -0.874 0.000 0.978 7 G HN 0.897 nan 8.290 nan 0.000 0.513 8 T N 0.929 114.994 114.554 -0.814 0.000 2.504 8 T HA 0.355 4.705 4.350 -0.000 0.000 0.243 8 T C 1.499 176.060 174.700 -0.231 0.000 1.206 8 T CA 1.039 62.907 62.100 -0.387 0.000 1.356 8 T CB -0.925 67.881 68.868 -0.104 0.000 0.910 8 T HN 2.336 nan 8.240 nan 0.000 0.393 9 G N 2.219 110.945 108.800 -0.124 0.000 3.285 9 G HA2 0.130 4.090 3.960 -0.000 0.000 0.685 9 G HA3 0.130 4.090 3.960 -0.000 0.000 0.685 9 G C -0.413 174.574 174.900 0.146 0.000 0.938 9 G CA -0.288 44.861 45.100 0.083 0.000 0.778 9 G HN 1.141 nan 8.290 nan 0.000 0.515 10 R N 0.758 121.388 120.500 0.217 0.000 2.765 10 R HA 0.863 5.203 4.340 -0.000 0.000 0.277 10 R C -0.533 175.760 176.300 -0.011 0.000 1.028 10 R CA -0.908 55.236 56.100 0.073 0.000 0.860 10 R CB 1.205 31.543 30.300 0.064 0.000 1.270 10 R HN 1.802 nan 8.270 nan 0.000 0.484 11 R N -0.105 120.385 120.500 -0.017 0.000 3.197 11 R HA 0.279 4.619 4.340 -0.000 0.000 0.261 11 R C -1.378 174.910 176.300 -0.020 0.000 1.015 11 R CA -1.169 54.904 56.100 -0.045 0.000 0.949 11 R CB 0.719 30.964 30.300 -0.092 0.000 1.256 11 R HN 0.747 nan 8.270 nan 0.000 0.514 12 K N 1.855 122.243 120.400 -0.020 0.000 3.148 12 K HA -0.243 4.077 4.320 -0.000 0.000 0.267 12 K C -0.216 176.385 176.600 0.002 0.000 0.996 12 K CA 1.261 57.542 56.287 -0.010 0.000 0.737 12 K CB -1.603 30.889 32.500 -0.013 0.000 1.308 12 K HN 1.388 nan 8.250 nan 0.000 0.470 13 S N -2.689 113.014 115.700 0.005 0.000 3.476 13 S HA -0.232 4.238 4.470 -0.000 0.000 0.309 13 S C -0.098 174.515 174.600 0.022 0.000 1.222 13 S CA 1.188 59.396 58.200 0.013 0.000 0.922 13 S CB -1.300 61.908 63.200 0.013 0.000 1.023 13 S HN 0.542 nan 8.310 nan 0.000 0.591 14 S N 0.993 116.706 115.700 0.023 0.000 2.461 14 S HA 0.717 5.187 4.470 -0.000 0.000 0.322 14 S C 0.113 174.736 174.600 0.038 0.000 1.063 14 S CA 0.104 58.326 58.200 0.037 0.000 1.120 14 S CB 0.861 64.087 63.200 0.042 0.000 0.968 14 S HN 1.373 nan 8.310 nan 0.000 0.467 15 A N 4.088 126.930 122.820 0.038 0.000 2.276 15 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 15 A C 0.268 177.868 177.584 0.026 0.000 1.235 15 A CA -0.432 51.626 52.037 0.035 0.000 0.867 15 A CB 0.345 19.364 19.000 0.033 0.000 1.137 15 A HN 1.019 nan 8.150 nan 0.000 0.527 16 A N 3.280 126.109 122.820 0.015 0.000 2.384 16 A HA 0.899 5.219 4.320 -0.000 0.000 0.312 16 A C -0.154 177.398 177.584 -0.054 0.000 1.113 16 A CA -0.850 51.176 52.037 -0.018 0.000 0.779 16 A CB 1.216 20.209 19.000 -0.011 0.000 1.307 16 A HN 0.793 nan 8.150 nan 0.000 0.436 17 R N 0.905 121.343 120.500 -0.103 0.000 2.539 17 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 17 R C -1.647 174.477 176.300 -0.294 0.000 1.138 17 R CA -0.451 55.570 56.100 -0.131 0.000 0.936 17 R CB 1.798 32.086 30.300 -0.020 0.000 1.182 17 R HN 0.456 nan 8.270 nan 0.000 0.459 18 V N 2.955 122.616 119.914 -0.421 0.000 2.612 18 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 18 V C -0.482 175.421 176.094 -0.318 0.000 1.046 18 V CA -0.632 61.486 62.300 -0.305 0.000 0.946 18 V CB 1.512 33.199 31.823 -0.227 0.000 1.003 18 V HN 0.514 nan 8.190 nan 0.000 0.459 19 F N 3.542 123.560 119.950 0.113 0.000 2.564 19 F HA 0.520 5.047 4.527 -0.000 0.000 0.361 19 F C -0.009 175.877 175.800 0.144 0.000 1.161 19 F CA -1.030 57.086 58.000 0.193 0.000 1.198 19 F CB 0.835 39.995 39.000 0.266 0.000 1.424 19 F HN 0.224 nan 8.300 nan 0.000 0.517 20 I N 3.068 123.816 120.570 0.297 0.000 2.752 20 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 20 I C 0.180 176.462 176.117 0.276 0.000 1.180 20 I CA 0.381 61.809 61.300 0.213 0.000 1.404 20 I CB -0.051 38.029 38.000 0.134 0.000 1.389 20 I HN 0.383 nan 8.210 nan 0.000 0.549 21 K N 8.993 129.484 120.400 0.152 0.000 2.501 21 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 21 K C -2.805 173.812 176.600 0.027 0.000 0.934 21 K CA -1.795 54.554 56.287 0.104 0.000 0.797 21 K CB 2.302 34.845 32.500 0.072 0.000 1.270 21 K HN 0.162 nan 8.250 nan 0.000 0.431 22 P HA 0.171 nan 4.420 nan 0.000 0.271 22 P C -0.582 176.710 177.300 -0.012 0.000 1.226 22 P CA 0.231 63.314 63.100 -0.029 0.000 0.765 22 P CB 0.808 32.505 31.700 -0.006 0.000 0.835 23 G N 4.003 112.793 108.800 -0.017 0.000 1.837 23 G HA2 0.082 4.042 3.960 -0.000 0.000 0.207 23 G HA3 0.082 4.042 3.960 -0.000 0.000 0.207 23 G C 0.344 175.241 174.900 -0.005 0.000 1.659 23 G CA -0.169 44.927 45.100 -0.007 0.000 0.956 23 G HN 0.644 nan 8.290 nan 0.000 0.655 24 N N 0.748 119.446 118.700 -0.003 0.000 1.405 24 N HA -0.310 4.430 4.740 -0.000 0.000 0.142 24 N C 1.196 176.705 175.510 -0.001 0.000 0.378 24 N CA 2.628 55.678 53.050 0.000 0.000 1.141 24 N CB -0.912 37.577 38.487 0.003 0.000 1.420 24 N HN 2.163 nan 8.380 nan 0.000 0.427 25 G N 0.476 109.279 108.800 0.004 0.000 5.374 25 G HA2 0.263 4.223 3.960 -0.000 0.000 0.198 25 G HA3 0.263 4.223 3.960 -0.000 0.000 0.198 25 G C -0.517 174.392 174.900 0.015 0.000 0.812 25 G CA -0.445 44.659 45.100 0.007 0.000 0.614 25 G HN 0.482 nan 8.290 nan 0.000 0.357 26 K N 0.416 120.827 120.400 0.019 0.000 2.295 26 K HA 0.570 4.890 4.320 -0.000 0.000 0.270 26 K C -0.510 176.115 176.600 0.041 0.000 1.011 26 K CA 0.039 56.343 56.287 0.028 0.000 0.953 26 K CB 1.432 33.949 32.500 0.028 0.000 0.956 26 K HN 0.183 nan 8.250 nan 0.000 0.477 27 I N 2.250 122.846 120.570 0.043 0.000 2.531 27 I HA 0.116 4.286 4.170 -0.000 0.000 0.283 27 I C -1.115 175.027 176.117 0.041 0.000 1.083 27 I CA -0.701 60.627 61.300 0.046 0.000 1.071 27 I CB 1.937 39.957 38.000 0.034 0.000 1.210 27 I HN 0.151 nan 8.210 nan 0.000 0.450 28 V N 7.374 127.331 119.914 0.071 0.000 2.284 28 V HA 0.417 4.537 4.120 -0.000 0.000 0.274 28 V C 0.155 176.220 176.094 -0.048 0.000 1.023 28 V CA -0.339 61.995 62.300 0.058 0.000 0.808 28 V CB 1.256 33.188 31.823 0.183 0.000 1.035 28 V HN 0.475 nan 8.190 nan 0.000 0.445 29 I N 4.209 124.684 120.570 -0.159 0.000 2.337 29 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 29 I C 0.953 176.814 176.117 -0.426 0.000 1.046 29 I CA -0.008 61.108 61.300 -0.307 0.000 1.324 29 I CB 0.183 37.972 38.000 -0.352 0.000 1.409 29 I HN 0.724 nan 8.210 nan 0.000 0.494 30 N N 5.578 124.034 118.700 -0.407 0.000 2.738 30 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 30 N C 0.750 176.142 175.510 -0.198 0.000 1.047 30 N CA 0.702 53.547 53.050 -0.341 0.000 0.707 30 N CB -0.512 37.700 38.487 -0.458 0.000 0.937 30 N HN 0.824 nan 8.380 nan 0.000 0.545 31 Q N -2.545 117.210 119.800 -0.074 0.000 2.253 31 Q HA -0.315 4.025 4.340 -0.000 0.000 0.186 31 Q C -0.497 175.506 176.000 0.005 0.000 0.624 31 Q CA 1.700 57.549 55.803 0.077 0.000 1.417 31 Q CB -0.217 28.560 28.738 0.065 0.000 1.543 31 Q HN 0.584 nan 8.270 nan 0.000 0.809 32 R N 0.000 120.446 120.500 -0.091 0.000 2.705 32 R HA 0.584 4.924 4.340 -0.000 0.000 0.246 32 R C -0.159 176.100 176.300 -0.069 0.000 1.142 32 R CA 0.008 56.058 56.100 -0.083 0.000 1.114 32 R CB 1.230 31.453 30.300 -0.129 0.000 1.256 32 R HN 0.062 nan 8.270 nan 0.000 0.536 33 S N 0.303 115.983 115.700 -0.034 0.000 2.601 33 S HA 0.040 4.510 4.470 -0.000 0.000 0.271 33 S C 1.203 175.791 174.600 -0.020 0.000 1.305 33 S CA -0.647 57.545 58.200 -0.012 0.000 1.022 33 S CB 0.748 63.955 63.200 0.011 0.000 0.940 33 S HN 0.519 nan 8.310 nan 0.000 0.525 34 L N 4.070 125.293 121.223 0.001 0.000 1.997 34 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 34 L C 1.908 178.815 176.870 0.061 0.000 1.074 34 L CA 2.246 57.101 54.840 0.025 0.000 0.763 34 L CB -1.117 40.973 42.059 0.053 0.000 0.890 34 L HN 0.799 nan 8.230 nan 0.000 0.434 35 E N -1.012 119.226 120.200 0.063 0.000 2.358 35 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 35 E C 1.953 178.594 176.600 0.068 0.000 1.010 35 E CA 0.397 56.845 56.400 0.080 0.000 0.856 35 E CB -0.188 29.549 29.700 0.062 0.000 0.795 35 E HN 0.468 nan 8.360 nan 0.000 0.504 36 Q N -1.266 118.565 119.800 0.051 0.000 2.515 36 Q HA 0.009 4.349 4.340 -0.000 0.000 0.214 36 Q C 0.258 176.324 176.000 0.110 0.000 0.971 36 Q CA 0.623 56.460 55.803 0.056 0.000 0.952 36 Q CB 0.080 28.839 28.738 0.034 0.000 0.999 36 Q HN 0.338 nan 8.270 nan 0.000 0.524 37 Y N -2.637 117.569 120.300 -0.156 0.000 2.912 37 Y HA 0.249 4.799 4.550 -0.000 0.000 0.250 37 Y C 0.224 175.982 175.900 -0.237 0.000 1.073 37 Y CA -0.131 57.773 58.100 -0.328 0.000 1.275 37 Y CB 0.776 38.854 38.460 -0.636 0.000 1.470 37 Y HN 0.033 nan 8.280 nan 0.000 0.447 38 F N 0.563 120.580 119.950 0.112 0.000 2.791 38 F HA 0.410 4.937 4.527 -0.000 0.000 0.308 38 F C 1.116 176.930 175.800 0.023 0.000 1.138 38 F CA -0.524 57.492 58.000 0.026 0.000 1.294 38 F CB 0.424 39.452 39.000 0.046 0.000 0.975 38 F HN 0.023 nan 8.300 nan 0.000 0.512 39 G N 0.481 109.384 108.800 0.171 0.000 2.343 39 G HA2 0.207 4.167 3.960 -0.000 0.000 0.254 39 G HA3 0.207 4.167 3.960 -0.000 0.000 0.254 39 G C 0.679 175.628 174.900 0.081 0.000 1.277 39 G CA -0.071 45.093 45.100 0.107 0.000 0.909 39 G HN 0.579 nan 8.290 nan 0.000 0.502 40 R N 0.307 120.845 120.500 0.065 0.000 3.875 40 R HA -0.158 4.182 4.340 -0.000 0.000 0.321 40 R C -0.063 176.259 176.300 0.037 0.000 1.196 40 R CA 1.533 57.658 56.100 0.042 0.000 0.868 40 R CB -1.252 29.067 30.300 0.033 0.000 1.333 40 R HN 0.784 nan 8.270 nan 0.000 0.522 41 E N -1.546 118.684 120.200 0.049 0.000 2.256 41 E HA 0.117 4.467 4.350 -0.000 0.000 0.267 41 E C 0.308 176.903 176.600 -0.008 0.000 0.892 41 E CA -0.339 56.074 56.400 0.023 0.000 0.775 41 E CB 1.699 31.425 29.700 0.043 0.000 1.207 41 E HN 0.033 nan 8.360 nan 0.000 0.420 42 T N 0.801 115.332 114.554 -0.039 0.000 3.219 42 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 42 T C 1.090 175.724 174.700 -0.109 0.000 1.178 42 T CA 1.277 63.344 62.100 -0.056 0.000 1.057 42 T CB -0.275 68.561 68.868 -0.055 0.000 0.919 42 T HN 0.511 nan 8.240 nan 0.000 0.545 43 A N 2.079 124.799 122.820 -0.167 0.000 1.887 43 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 43 A C 2.155 179.615 177.584 -0.207 0.000 1.198 43 A CA 0.677 52.493 52.037 -0.368 0.000 0.628 43 A CB -0.352 18.113 19.000 -0.892 0.000 0.847 43 A HN 0.690 nan 8.150 nan 0.000 0.449 44 R N 0.076 120.583 120.500 0.012 0.000 2.395 44 R HA -0.058 4.282 4.340 -0.000 0.000 0.203 44 R C 1.019 177.349 176.300 0.049 0.000 1.076 44 R CA 1.157 57.336 56.100 0.131 0.000 1.059 44 R CB -0.455 29.953 30.300 0.180 0.000 0.860 44 R HN 0.448 nan 8.270 nan 0.000 0.476 45 M N 0.691 120.288 119.600 -0.006 0.000 2.398 45 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 45 M C 2.440 178.724 176.300 -0.025 0.000 1.125 45 M CA 1.047 56.342 55.300 -0.010 0.000 1.183 45 M CB -1.374 31.217 32.600 -0.016 0.000 1.322 45 M HN 0.149 nan 8.290 nan 0.000 0.467 46 V N 0.797 120.680 119.914 -0.051 0.000 2.392 46 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 46 V C 2.610 178.656 176.094 -0.081 0.000 1.059 46 V CA 1.955 64.213 62.300 -0.069 0.000 1.051 46 V CB -2.079 29.695 31.823 -0.082 0.000 0.658 46 V HN 0.327 nan 8.190 nan 0.000 0.455 47 V N 0.081 119.975 119.914 -0.034 0.000 2.546 47 V HA -0.227 3.893 4.120 -0.000 0.000 0.254 47 V C 2.550 178.620 176.094 -0.040 0.000 1.076 47 V CA 2.457 64.753 62.300 -0.006 0.000 1.087 47 V CB -1.287 30.590 31.823 0.091 0.000 0.674 47 V HN 0.590 nan 8.190 nan 0.000 0.470 48 R N -0.699 119.779 120.500 -0.036 0.000 2.308 48 R HA 0.195 4.535 4.340 -0.000 0.000 0.202 48 R C 2.288 178.547 176.300 -0.069 0.000 0.898 48 R CA 0.281 56.357 56.100 -0.039 0.000 1.046 48 R CB -0.270 30.026 30.300 -0.007 0.000 1.026 48 R HN 0.551 nan 8.270 nan 0.000 0.512 49 Q N 1.368 121.107 119.800 -0.102 0.000 2.047 49 Q HA -0.189 4.151 4.340 -0.000 0.000 0.211 49 Q C -0.709 175.186 176.000 -0.176 0.000 1.005 49 Q CA 2.279 58.013 55.803 -0.115 0.000 0.866 49 Q CB -0.818 27.820 28.738 -0.167 0.000 0.938 49 Q HN 0.280 nan 8.270 nan 0.000 0.414 50 P HA -0.165 nan 4.420 nan 0.000 0.217 50 P C 1.308 178.558 177.300 -0.083 0.000 1.150 50 P CA 1.354 64.256 63.100 -0.330 0.000 0.832 50 P CB -0.129 31.310 31.700 -0.435 0.000 0.787 51 L N 0.158 121.332 121.223 -0.083 0.000 1.976 51 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 51 L C 2.687 179.556 176.870 -0.001 0.000 1.071 51 L CA 1.591 56.411 54.840 -0.033 0.000 0.746 51 L CB -1.597 40.441 42.059 -0.034 0.000 0.890 51 L HN -0.091 nan 8.230 nan 0.000 0.432 52 E N 0.430 120.630 120.200 0.000 0.000 2.273 52 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 52 E C 2.110 178.735 176.600 0.042 0.000 1.002 52 E CA 0.970 57.383 56.400 0.020 0.000 0.828 52 E CB -0.167 29.546 29.700 0.021 0.000 0.747 52 E HN 0.410 nan 8.360 nan 0.000 0.491 53 L N 0.743 122.004 121.223 0.063 0.000 2.341 53 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 53 L C 1.313 178.230 176.870 0.077 0.000 1.115 53 L CA 1.028 55.927 54.840 0.099 0.000 0.820 53 L CB 0.305 42.483 42.059 0.198 0.000 0.944 53 L HN -0.056 nan 8.230 nan 0.000 0.452 54 V N -2.277 117.673 119.914 0.059 0.000 2.771 54 V HA 0.429 4.549 4.120 -0.000 0.000 0.355 54 V C -0.990 175.129 176.094 0.041 0.000 1.289 54 V CA -1.162 61.170 62.300 0.054 0.000 1.231 54 V CB -0.093 31.769 31.823 0.064 0.000 1.396 54 V HN 0.322 nan 8.190 nan 0.000 0.628 55 D N 0.492 120.911 120.400 0.032 0.000 10.781 55 D HA -0.076 4.564 4.640 -0.000 0.000 0.338 55 D C -0.692 175.615 176.300 0.012 0.000 3.118 55 D CA 1.011 55.025 54.000 0.024 0.000 2.702 55 D CB -0.019 40.799 40.800 0.029 0.000 1.194 55 D HN 0.539 nan 8.370 nan 0.000 0.935 56 M N 0.408 120.013 119.600 0.008 0.000 3.604 56 M HA 0.416 4.896 4.480 -0.000 0.000 0.301 56 M C 0.338 176.640 176.300 0.004 0.000 1.414 56 M CA -0.092 55.208 55.300 0.001 0.000 0.860 56 M CB 0.980 33.578 32.600 -0.002 0.000 1.797 56 M HN 0.659 nan 8.290 nan 0.000 0.489 57 V N -0.339 119.577 119.914 0.004 0.000 0.429 57 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 57 V C 0.799 176.896 176.094 0.006 0.000 2.611 57 V CA 2.374 64.678 62.300 0.007 0.000 3.746 57 V CB -1.790 30.039 31.823 0.010 0.000 1.016 57 V HN 0.939 nan 8.190 nan 0.000 1.067 58 E N -0.874 119.330 120.200 0.006 0.000 2.734 58 E HA 0.254 4.604 4.350 -0.000 0.000 0.211 58 E C 1.133 177.736 176.600 0.004 0.000 0.991 58 E CA -0.133 56.270 56.400 0.006 0.000 1.065 58 E CB 1.085 30.791 29.700 0.010 0.000 1.047 58 E HN 0.644 nan 8.360 nan 0.000 0.470 59 K N 0.674 121.071 120.400 -0.004 0.000 2.309 59 K HA 0.288 4.608 4.320 -0.000 0.000 0.210 59 K C 0.896 177.473 176.600 -0.040 0.000 1.114 59 K CA 0.743 57.020 56.287 -0.017 0.000 0.912 59 K CB 0.642 33.130 32.500 -0.020 0.000 1.198 59 K HN 0.197 nan 8.250 nan 0.000 0.471 60 L N -1.078 120.121 121.223 -0.039 0.000 3.119 60 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 60 L C -2.456 174.405 176.870 -0.015 0.000 1.028 60 L CA -1.283 53.532 54.840 -0.041 0.000 0.975 60 L CB 1.418 43.423 42.059 -0.090 0.000 1.543 60 L HN -0.050 nan 8.230 nan 0.000 0.390 61 D N 0.917 121.319 120.400 0.003 0.000 2.738 61 D HA 0.723 5.363 4.640 -0.000 0.000 0.237 61 D C -0.963 175.377 176.300 0.067 0.000 1.123 61 D CA -0.467 53.551 54.000 0.030 0.000 0.856 61 D CB 2.090 42.907 40.800 0.029 0.000 1.552 61 D HN 0.611 nan 8.370 nan 0.000 0.480 62 L N 0.082 121.362 121.223 0.095 0.000 2.303 62 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 62 L C -0.856 176.167 176.870 0.256 0.000 1.011 62 L CA -1.131 53.811 54.840 0.169 0.000 0.818 62 L CB 0.260 42.389 42.059 0.117 0.000 1.326 62 L HN 0.556 nan 8.230 nan 0.000 0.435 63 Y N 1.879 122.306 120.300 0.211 0.000 2.575 63 Y HA 0.585 5.135 4.550 -0.000 0.000 0.326 63 Y C -0.495 175.541 175.900 0.226 0.000 0.979 63 Y CA -1.259 56.977 58.100 0.227 0.000 1.286 63 Y CB 0.486 39.121 38.460 0.291 0.000 1.093 63 Y HN 0.408 nan 8.280 nan 0.000 0.501 64 I N 4.539 125.019 120.570 -0.150 0.000 2.428 64 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 64 I C 0.170 176.026 176.117 -0.435 0.000 1.019 64 I CA 0.177 61.330 61.300 -0.245 0.000 1.351 64 I CB 1.365 39.274 38.000 -0.153 0.000 1.412 64 I HN 0.513 nan 8.210 nan 0.000 0.513 65 T N 5.253 119.606 114.554 -0.334 0.000 3.209 65 T HA 0.379 4.729 4.350 -0.000 0.000 0.366 65 T C -0.559 174.044 174.700 -0.161 0.000 1.293 65 T CA -0.356 61.570 62.100 -0.290 0.000 1.417 65 T CB 0.646 69.368 68.868 -0.243 0.000 1.013 65 T HN 0.380 nan 8.240 nan 0.000 0.572 66 V N 3.291 123.116 119.914 -0.147 0.000 2.850 66 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 66 V C -1.477 174.603 176.094 -0.024 0.000 1.064 66 V CA -0.543 61.722 62.300 -0.057 0.000 0.979 66 V CB 1.776 33.597 31.823 -0.004 0.000 1.039 66 V HN 0.912 nan 8.190 nan 0.000 0.452 67 K N 2.695 123.109 120.400 0.023 0.000 2.685 67 K HA 0.775 5.095 4.320 -0.000 0.000 0.290 67 K C -0.466 176.165 176.600 0.051 0.000 1.018 67 K CA -0.058 56.256 56.287 0.045 0.000 0.860 67 K CB 0.607 33.120 32.500 0.021 0.000 1.498 67 K HN 2.041 nan 8.250 nan 0.000 0.390 68 G N -0.440 108.393 108.800 0.055 0.000 2.850 68 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 68 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 68 G C 0.493 175.423 174.900 0.051 0.000 1.164 68 G CA 0.322 45.449 45.100 0.045 0.000 0.826 68 G HN 2.167 nan 8.290 nan 0.000 0.586 69 G N 0.585 109.410 108.800 0.042 0.000 2.964 69 G HA2 0.581 4.541 3.960 -0.000 0.000 0.229 69 G HA3 0.581 4.541 3.960 -0.000 0.000 0.229 69 G C 1.243 176.166 174.900 0.040 0.000 1.395 69 G CA 1.205 46.327 45.100 0.038 0.000 1.060 69 G HN 3.012 nan 8.290 nan 0.000 0.568 70 G N -1.859 106.971 108.800 0.051 0.000 2.650 70 G HA2 0.646 4.606 3.960 -0.000 0.000 0.310 70 G HA3 0.646 4.606 3.960 -0.000 0.000 0.310 70 G C 0.544 175.485 174.900 0.070 0.000 1.270 70 G CA 0.426 45.553 45.100 0.044 0.000 0.810 70 G HN 0.941 nan 8.290 nan 0.000 0.493 71 I N 1.182 121.775 120.570 0.039 0.000 2.060 71 I HA -0.085 4.085 4.170 -0.000 0.000 0.233 71 I C 3.244 179.319 176.117 -0.070 0.000 1.054 71 I CA 2.596 63.921 61.300 0.043 0.000 1.318 71 I CB -0.629 37.359 38.000 -0.019 0.000 1.054 71 I HN 0.581 nan 8.210 nan 0.000 0.395 72 S N 0.588 116.223 115.700 -0.109 0.000 2.387 72 S HA -0.168 4.302 4.470 -0.000 0.000 0.230 72 S C 2.230 176.779 174.600 -0.084 0.000 1.035 72 S CA 1.360 59.476 58.200 -0.140 0.000 1.014 72 S CB -1.546 61.597 63.200 -0.096 0.000 0.836 72 S HN 0.490 nan 8.310 nan 0.000 0.466 73 G N 0.817 109.603 108.800 -0.024 0.000 2.414 73 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 73 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 73 G C 1.454 176.386 174.900 0.052 0.000 1.188 73 G CA 0.927 46.032 45.100 0.007 0.000 0.783 73 G HN 0.532 nan 8.290 nan 0.000 0.537 74 Q N 0.520 120.399 119.800 0.131 0.000 1.998 74 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 74 Q C 2.909 179.073 176.000 0.273 0.000 1.002 74 Q CA 2.430 58.397 55.803 0.273 0.000 0.858 74 Q CB -0.741 28.325 28.738 0.546 0.000 0.932 74 Q HN 0.413 nan 8.270 nan 0.000 0.416 75 A N -0.231 122.696 122.820 0.178 0.000 1.849 75 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 75 A C 2.299 179.881 177.584 -0.004 0.000 1.202 75 A CA 2.168 54.202 52.037 -0.006 0.000 0.629 75 A CB -1.719 16.914 19.000 -0.612 0.000 0.834 75 A HN 0.573 nan 8.150 nan 0.000 0.447 76 G N -0.680 108.086 108.800 -0.056 0.000 2.529 76 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 76 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 76 G C 1.811 176.711 174.900 0.000 0.000 1.177 76 G CA 2.094 47.171 45.100 -0.038 0.000 0.773 76 G HN 0.993 nan 8.290 nan 0.000 0.573 77 A N 0.821 123.654 122.820 0.022 0.000 1.892 77 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 77 A C 2.439 180.060 177.584 0.061 0.000 1.188 77 A CA 1.657 53.722 52.037 0.046 0.000 0.631 77 A CB -0.451 18.579 19.000 0.050 0.000 0.822 77 A HN 0.420 nan 8.150 nan 0.000 0.447 78 I N -1.045 119.558 120.570 0.055 0.000 2.163 78 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 78 I C 2.703 178.812 176.117 -0.012 0.000 1.085 78 I CA 1.815 63.130 61.300 0.024 0.000 1.347 78 I CB -0.385 37.660 38.000 0.076 0.000 1.044 78 I HN 0.345 nan 8.210 nan 0.000 0.408 79 R N -0.069 120.423 120.500 -0.013 0.000 2.139 79 R HA -0.265 4.075 4.340 -0.000 0.000 0.243 79 R C 2.424 178.692 176.300 -0.054 0.000 1.145 79 R CA 1.863 57.916 56.100 -0.079 0.000 0.976 79 R CB -0.364 29.866 30.300 -0.116 0.000 0.866 79 R HN 0.415 nan 8.270 nan 0.000 0.449 80 H N -0.703 118.307 119.070 -0.101 0.000 2.270 80 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 80 H C 1.870 177.134 175.328 -0.107 0.000 1.077 80 H CA 2.117 58.117 56.048 -0.079 0.000 1.294 80 H CB -0.729 29.004 29.762 -0.048 0.000 1.371 80 H HN 0.327 nan 8.280 nan 0.000 0.491 81 G N 0.506 109.225 108.800 -0.135 0.000 2.440 81 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 81 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 81 G C 1.873 176.617 174.900 -0.261 0.000 1.154 81 G CA 1.160 46.092 45.100 -0.280 0.000 0.767 81 G HN 0.454 nan 8.290 nan 0.000 0.552 82 I N 0.350 120.812 120.570 -0.179 0.000 2.076 82 I HA -0.217 3.953 4.170 -0.000 0.000 0.237 82 I C 3.010 179.040 176.117 -0.146 0.000 1.059 82 I CA 1.828 63.039 61.300 -0.148 0.000 1.317 82 I CB -0.723 37.202 38.000 -0.126 0.000 1.037 82 I HN 0.245 nan 8.210 nan 0.000 0.398 83 T N 0.787 115.249 114.554 -0.152 0.000 2.803 83 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 83 T C 2.073 176.711 174.700 -0.104 0.000 1.052 83 T CA 1.355 63.394 62.100 -0.102 0.000 1.136 83 T CB -0.108 68.727 68.868 -0.055 0.000 0.864 83 T HN 0.189 nan 8.240 nan 0.000 0.467 84 R N 0.635 121.019 120.500 -0.194 0.000 2.075 84 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 84 R C 2.858 179.075 176.300 -0.139 0.000 1.140 84 R CA 1.508 57.481 56.100 -0.212 0.000 0.928 84 R CB -1.246 28.850 30.300 -0.340 0.000 0.834 84 R HN 0.496 nan 8.270 nan 0.000 0.429 85 A N 1.295 124.021 122.820 -0.157 0.000 2.024 85 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 85 A C 2.122 179.661 177.584 -0.075 0.000 1.164 85 A CA 1.161 53.151 52.037 -0.078 0.000 0.643 85 A CB -0.456 18.508 19.000 -0.061 0.000 0.806 85 A HN 0.131 nan 8.150 nan 0.000 0.451 86 L N -0.820 120.354 121.223 -0.081 0.000 2.261 86 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 86 L C 2.516 179.362 176.870 -0.039 0.000 1.114 86 L CA 1.847 56.654 54.840 -0.054 0.000 0.777 86 L CB -0.647 41.398 42.059 -0.024 0.000 0.910 86 L HN 0.583 nan 8.230 nan 0.000 0.440 87 M N -0.914 118.660 119.600 -0.043 0.000 2.200 87 M HA -0.170 4.309 4.480 -0.000 0.000 0.265 87 M C 1.920 178.198 176.300 -0.037 0.000 1.066 87 M CA 1.516 56.797 55.300 -0.032 0.000 1.127 87 M CB -0.152 32.436 32.600 -0.021 0.000 1.379 87 M HN 0.324 nan 8.290 nan 0.000 0.420 88 E N -0.584 119.601 120.200 -0.025 0.000 2.077 88 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 88 E C 1.803 178.358 176.600 -0.075 0.000 0.989 88 E CA 1.723 58.153 56.400 0.050 0.000 0.800 88 E CB -0.526 29.325 29.700 0.251 0.000 0.746 88 E HN 0.632 nan 8.360 nan 0.000 0.452 89 Y N 1.080 121.019 120.300 -0.601 0.000 2.263 89 Y HA -0.045 4.505 4.550 -0.000 0.000 0.292 89 Y C 0.087 175.843 175.900 -0.240 0.000 1.130 89 Y CA 1.138 58.809 58.100 -0.714 0.000 1.179 89 Y CB 0.644 38.567 38.460 -0.896 0.000 0.998 89 Y HN -0.185 nan 8.280 nan 0.000 0.532 90 D N -0.341 119.890 120.400 -0.281 0.000 2.470 90 D HA 0.115 4.755 4.640 -0.000 0.000 0.233 90 D C 0.066 176.298 176.300 -0.114 0.000 1.372 90 D CA -0.202 53.636 54.000 -0.270 0.000 0.994 90 D CB 0.864 41.476 40.800 -0.313 0.000 1.377 90 D HN 0.146 nan 8.370 nan 0.000 0.586 91 E N 1.115 121.264 120.200 -0.086 0.000 2.418 91 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 91 E C 0.983 177.563 176.600 -0.035 0.000 1.026 91 E CA 0.387 56.761 56.400 -0.043 0.000 0.862 91 E CB 0.493 30.176 29.700 -0.029 0.000 0.799 91 E HN 0.317 nan 8.360 nan 0.000 0.518 92 S N 0.700 116.372 115.700 -0.047 0.000 2.387 92 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 92 S C 1.850 176.440 174.600 -0.018 0.000 1.026 92 S CA 0.631 58.811 58.200 -0.033 0.000 0.972 92 S CB -0.050 63.125 63.200 -0.041 0.000 0.814 92 S HN 0.230 nan 8.310 nan 0.000 0.477 93 L N 0.301 121.515 121.223 -0.015 0.000 2.549 93 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 93 L C 1.918 178.803 176.870 0.025 0.000 1.158 93 L CA 1.059 55.906 54.840 0.011 0.000 0.842 93 L CB -0.694 41.381 42.059 0.027 0.000 0.952 93 L HN -0.044 nan 8.230 nan 0.000 0.452 94 R N 0.369 120.877 120.500 0.014 0.000 2.081 94 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 94 R C 2.512 178.822 176.300 0.017 0.000 1.131 94 R CA 1.434 57.548 56.100 0.023 0.000 0.960 94 R CB -1.008 29.298 30.300 0.010 0.000 0.856 94 R HN 0.605 nan 8.270 nan 0.000 0.436 95 S N 0.848 116.550 115.700 0.003 0.000 2.419 95 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 95 S C 1.374 175.963 174.600 -0.019 0.000 1.019 95 S CA 1.265 59.460 58.200 -0.009 0.000 0.982 95 S CB 0.091 63.285 63.200 -0.011 0.000 0.789 95 S HN 0.260 nan 8.310 nan 0.000 0.490 96 E N 0.655 120.851 120.200 -0.006 0.000 2.276 96 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 96 E C 2.056 178.636 176.600 -0.033 0.000 0.983 96 E CA 0.232 56.621 56.400 -0.018 0.000 0.861 96 E CB -0.383 29.322 29.700 0.009 0.000 0.817 96 E HN 0.498 nan 8.360 nan 0.000 0.485 97 L N 0.651 121.899 121.223 0.042 0.000 2.044 97 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 97 L C 2.825 179.645 176.870 -0.082 0.000 1.075 97 L CA 1.145 56.083 54.840 0.164 0.000 0.747 97 L CB -0.360 41.866 42.059 0.278 0.000 0.903 97 L HN 0.051 nan 8.230 nan 0.000 0.435 98 R N 1.118 121.599 120.500 -0.032 0.000 2.075 98 R HA -0.213 4.127 4.340 -0.000 0.000 0.232 98 R C 2.334 178.539 176.300 -0.158 0.000 1.126 98 R CA 1.610 57.674 56.100 -0.061 0.000 0.963 98 R CB -0.192 30.100 30.300 -0.013 0.000 0.858 98 R HN 0.180 nan 8.270 nan 0.000 0.435 99 K N -0.003 120.306 120.400 -0.152 0.000 2.218 99 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 99 K C 1.151 177.605 176.600 -0.244 0.000 1.046 99 K CA 1.660 57.854 56.287 -0.155 0.000 0.933 99 K CB -0.093 32.339 32.500 -0.114 0.000 0.728 99 K HN 0.330 nan 8.250 nan 0.000 0.454 100 A N 0.107 122.651 122.820 -0.460 0.000 2.387 100 A HA 0.311 4.631 4.320 -0.000 0.000 0.234 100 A C 0.668 177.840 177.584 -0.687 0.000 1.253 100 A CA 0.417 52.067 52.037 -0.644 0.000 0.894 100 A CB 0.220 18.630 19.000 -0.984 0.000 0.963 100 A HN 0.427 nan 8.150 nan 0.000 0.508 101 G N -0.936 107.596 108.800 -0.447 0.000 2.470 101 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.286 101 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.286 101 G C 0.168 175.102 174.900 0.056 0.000 1.115 101 G CA 0.344 45.342 45.100 -0.170 0.000 1.122 101 G HN 0.467 nan 8.290 nan 0.000 0.522 102 F N -0.895 119.076 119.950 0.035 0.000 2.495 102 F HA 0.068 4.595 4.527 -0.000 0.000 0.272 102 F C 2.570 178.452 175.800 0.137 0.000 0.919 102 F CA 0.337 58.377 58.000 0.067 0.000 1.178 102 F CB -0.215 38.810 39.000 0.042 0.000 1.030 102 F HN 0.340 nan 8.300 nan 0.000 0.777 103 V N -0.140 119.950 119.914 0.294 0.000 2.568 103 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 103 V C 1.160 177.430 176.094 0.293 0.000 1.072 103 V CA 1.333 63.766 62.300 0.222 0.000 1.084 103 V CB -1.936 29.955 31.823 0.113 0.000 0.676 103 V HN 0.386 nan 8.190 nan 0.000 0.469 104 T N 0.467 115.131 114.554 0.184 0.000 2.940 104 T HA 0.236 4.586 4.350 -0.000 0.000 0.309 104 T C 0.120 174.826 174.700 0.009 0.000 1.056 104 T CA -0.485 61.673 62.100 0.098 0.000 1.137 104 T CB 0.860 69.751 68.868 0.038 0.000 0.976 104 T HN 0.523 nan 8.240 nan 0.000 0.547 105 R N 1.982 122.447 120.500 -0.057 0.000 2.295 105 R HA 0.209 4.549 4.340 -0.000 0.000 0.324 105 R C -0.915 175.294 176.300 -0.151 0.000 0.968 105 R CA -0.742 55.209 56.100 -0.249 0.000 0.837 105 R CB 0.838 31.085 30.300 -0.088 0.000 1.133 105 R HN 0.730 nan 8.270 nan 0.000 0.450 106 D N 3.541 123.833 120.400 -0.181 0.000 2.385 106 D HA 0.051 4.691 4.640 -0.000 0.000 0.260 106 D C 0.953 177.211 176.300 -0.070 0.000 1.326 106 D CA 0.248 54.189 54.000 -0.099 0.000 1.023 106 D CB 0.742 41.487 40.800 -0.091 0.000 1.083 106 D HN 0.572 nan 8.370 nan 0.000 0.517 107 A N 4.880 127.672 122.820 -0.047 0.000 2.019 107 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 107 A C 1.081 178.650 177.584 -0.024 0.000 1.164 107 A CA 0.494 52.513 52.037 -0.029 0.000 0.644 107 A CB -0.116 18.873 19.000 -0.018 0.000 0.805 107 A HN 0.484 nan 8.150 nan 0.000 0.449 108 R N 0.512 120.996 120.500 -0.026 0.000 2.481 108 R HA 0.067 4.407 4.340 -0.000 0.000 0.291 108 R C -0.246 176.042 176.300 -0.019 0.000 0.934 108 R CA 0.596 56.684 56.100 -0.021 0.000 1.116 108 R CB -0.049 30.237 30.300 -0.023 0.000 0.895 108 R HN 0.423 nan 8.270 nan 0.000 0.410 109 Q N 1.647 121.439 119.800 -0.014 0.000 2.426 109 Q HA 0.174 4.514 4.340 -0.000 0.000 0.278 109 Q C -0.913 175.082 176.000 -0.008 0.000 1.007 109 Q CA -0.806 54.990 55.803 -0.011 0.000 0.850 109 Q CB 2.542 31.275 28.738 -0.008 0.000 1.427 109 Q HN 0.383 nan 8.270 nan 0.000 0.391 110 V N 2.185 122.096 119.914 -0.006 0.000 2.872 110 V HA -0.138 3.982 4.120 -0.000 0.000 0.302 110 V C 0.517 176.609 176.094 -0.003 0.000 1.166 110 V CA 1.081 63.378 62.300 -0.004 0.000 1.298 110 V CB 0.211 32.033 31.823 -0.002 0.000 0.894 110 V HN 0.614 nan 8.190 nan 0.000 0.509 111 E N 3.435 123.633 120.200 -0.003 0.000 2.156 111 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 111 E C 0.072 176.672 176.600 -0.001 0.000 0.965 111 E CA -0.785 55.614 56.400 -0.002 0.000 0.789 111 E CB 0.941 30.640 29.700 -0.003 0.000 1.098 111 E HN 0.683 nan 8.360 nan 0.000 0.397 112 R N 2.538 123.038 120.500 -0.000 0.000 2.638 112 R HA -0.014 4.326 4.340 -0.000 0.000 0.268 112 R C 0.058 176.358 176.300 0.000 0.000 1.006 112 R CA -0.005 56.096 56.100 0.000 0.000 1.088 112 R CB 0.457 30.758 30.300 0.001 0.000 0.950 112 R HN 0.220 nan 8.270 nan 0.000 0.419 113 K N 3.508 123.909 120.400 0.001 0.000 2.363 113 K HA 0.029 4.349 4.320 -0.000 0.000 0.289 113 K C -0.675 175.925 176.600 0.001 0.000 1.063 113 K CA -0.114 56.174 56.287 0.001 0.000 0.967 113 K CB 0.518 33.019 32.500 0.002 0.000 0.987 113 K HN 0.517 nan 8.250 nan 0.000 0.473 114 K N 2.152 122.552 120.400 0.000 0.000 2.258 114 K HA 0.075 4.395 4.320 -0.000 0.000 0.264 114 K C -0.087 176.513 176.600 0.000 0.000 1.007 114 K CA -0.570 55.717 56.287 -0.000 0.000 0.941 114 K CB 1.402 33.901 32.500 -0.002 0.000 0.966 114 K HN 0.350 nan 8.250 nan 0.000 0.480 115 V N 1.949 121.863 119.914 -0.000 0.000 2.686 115 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 115 V C 1.048 177.142 176.094 -0.000 0.000 1.055 115 V CA 1.719 64.019 62.300 0.000 0.000 1.050 115 V CB 0.322 32.145 31.823 0.000 0.000 0.984 115 V HN 1.034 nan 8.190 nan 0.000 0.482 116 G N 4.395 113.196 108.800 0.001 0.000 2.397 116 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.211 116 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.211 116 G C 0.186 175.089 174.900 0.004 0.000 1.077 116 G CA 0.180 45.281 45.100 0.001 0.000 0.649 116 G HN 0.777 nan 8.290 nan 0.000 0.511 117 L N -0.787 120.438 121.223 0.003 0.000 2.946 117 L HA 0.636 4.976 4.340 -0.000 0.000 0.189 117 L C 1.965 178.840 176.870 0.008 0.000 1.249 117 L CA -0.248 54.596 54.840 0.006 0.000 1.098 117 L CB 0.231 42.293 42.059 0.004 0.000 2.064 117 L HN 0.191 nan 8.230 nan 0.000 0.522 118 R N -0.320 120.185 120.500 0.008 0.000 2.544 118 R HA 0.174 4.514 4.340 -0.000 0.000 0.303 118 R C 0.067 176.370 176.300 0.006 0.000 0.939 118 R CA 0.225 56.330 56.100 0.008 0.000 1.102 118 R CB 0.836 31.142 30.300 0.011 0.000 1.440 118 R HN 0.518 nan 8.270 nan 0.000 0.532 119 K N -0.164 120.239 120.400 0.005 0.000 3.529 119 K HA 0.133 4.453 4.320 -0.000 0.000 0.163 119 K C -0.394 176.207 176.600 0.002 0.000 1.066 119 K CA 0.661 56.950 56.287 0.004 0.000 0.748 119 K CB 0.441 32.943 32.500 0.004 0.000 0.839 119 K HN 0.117 nan 8.250 nan 0.000 0.503 120 A N 0.569 123.390 122.820 0.002 0.000 3.768 120 A HA -0.286 4.034 4.320 -0.000 0.000 0.270 120 A C 1.193 178.777 177.584 0.000 0.000 1.019 120 A CA 2.080 54.117 52.037 0.001 0.000 1.058 120 A CB -0.730 18.270 19.000 -0.000 0.000 1.085 120 A HN 0.609 nan 8.150 nan 0.000 0.857 121 R N -2.853 117.648 120.500 0.001 0.000 2.880 121 R HA 0.104 4.444 4.340 -0.000 0.000 0.156 121 R C 0.675 176.978 176.300 0.004 0.000 0.884 121 R CA 0.322 56.423 56.100 0.002 0.000 1.623 121 R CB -0.141 30.160 30.300 0.001 0.000 1.687 121 R HN 0.451 nan 8.270 nan 0.000 0.538 122 R N 2.922 123.426 120.500 0.006 0.000 2.480 122 R HA 0.039 4.379 4.340 -0.000 0.000 0.303 122 R C -0.429 175.879 176.300 0.014 0.000 0.985 122 R CA 0.636 56.742 56.100 0.010 0.000 1.051 122 R CB 0.236 30.542 30.300 0.010 0.000 0.935 122 R HN -0.067 nan 8.270 nan 0.000 0.410 123 R N 6.625 127.137 120.500 0.020 0.000 2.265 123 R HA 0.286 4.626 4.340 -0.000 0.000 0.328 123 R C -2.044 174.281 176.300 0.042 0.000 0.969 123 R CA -1.893 54.223 56.100 0.026 0.000 0.832 123 R CB 1.360 31.673 30.300 0.022 0.000 1.139 123 R HN 0.633 nan 8.270 nan 0.000 0.457 124 P HA -0.065 nan 4.420 nan 0.000 0.262 124 P C -0.462 176.892 177.300 0.090 0.000 1.199 124 P CA -0.080 63.051 63.100 0.052 0.000 0.763 124 P CB 0.531 32.257 31.700 0.043 0.000 0.790 125 Q N 2.837 122.688 119.800 0.085 0.000 2.304 125 Q HA -0.079 4.261 4.340 -0.000 0.000 0.315 125 Q C 0.053 176.141 176.000 0.148 0.000 1.075 125 Q CA 0.230 56.104 55.803 0.118 0.000 0.988 125 Q CB -0.064 28.696 28.738 0.037 0.000 1.146 125 Q HN 0.608 nan 8.270 nan 0.000 0.383 126 F N 1.616 121.565 119.950 -0.001 0.000 2.656 126 F HA 0.073 4.600 4.527 -0.000 0.000 0.291 126 F C 1.525 177.324 175.800 -0.001 0.000 1.122 126 F CA 0.133 58.132 58.000 -0.001 0.000 1.427 126 F CB -0.019 38.981 39.000 -0.001 0.000 1.125 126 F HN 0.931 nan 8.300 nan 0.000 0.583 127 S N 0.722 115.857 115.700 -0.942 0.000 4.151 127 S HA -0.486 3.984 4.470 -0.000 0.000 0.533 127 S C 0.643 174.681 174.600 -0.937 0.000 1.753 127 S CA 1.415 59.127 58.200 -0.814 0.000 4.124 127 S CB -1.940 61.057 63.200 -0.337 0.000 0.941 127 S HN 0.616 nan 8.310 nan 0.000 0.454 128 K N 4.561 124.666 120.400 -0.492 0.000 2.437 128 K HA 0.289 4.609 4.320 -0.000 0.000 0.277 128 K C 0.312 176.830 176.600 -0.135 0.000 1.073 128 K CA 0.615 56.757 56.287 -0.242 0.000 1.105 128 K CB 0.198 32.648 32.500 -0.084 0.000 0.881 128 K HN 0.579 nan 8.250 nan 0.000 0.475 129 R N 0.000 120.479 120.500 -0.034 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.220 56.100 0.201 0.000 0.921 129 R CB 0.000 30.449 30.300 0.248 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535