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 2p5w_1_D DATA FIRST_RESID 1 DATA SEQUENCE KQQVTQIPAA LSVPEGENLV LNcSFTDSAI YNLQWFRQDP GKGLTSLLLI DATA SEQUENCE TPWQREQTSG RLNASLDKSS GSSTLYIAAS QPGDSATYLc AVRPLLDGTY DATA SEQUENCE IPTFGRGTSL IVHPYIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FN 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 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 Q N 2.402 122.217 119.800 0.025 0.000 2.332 2 Q HA 0.154 4.490 4.340 -0.007 0.000 0.263 2 Q C -1.286 174.737 176.000 0.040 0.000 0.979 2 Q CA 0.893 56.719 55.803 0.037 0.000 0.885 2 Q CB 0.923 29.673 28.738 0.021 0.000 1.218 2 Q HN 0.397 nan 8.270 nan 0.000 0.405 3 Q N 2.239 122.072 119.800 0.056 0.000 2.285 3 Q HA 0.503 4.839 4.340 -0.007 0.000 0.269 3 Q C -1.471 174.573 176.000 0.073 0.000 1.030 3 Q CA -0.827 55.008 55.803 0.052 0.000 0.788 3 Q CB 2.248 31.010 28.738 0.040 0.000 1.266 3 Q HN 0.415 nan 8.270 nan 0.000 0.438 4 V N 2.220 122.171 119.914 0.061 0.000 2.398 4 V HA 0.482 4.597 4.120 -0.007 0.000 0.286 4 V C -0.224 175.904 176.094 0.056 0.000 1.026 4 V CA -0.316 62.024 62.300 0.067 0.000 0.868 4 V CB 1.754 33.586 31.823 0.015 0.000 0.982 4 V HN 0.751 nan 8.190 nan 0.000 0.443 5 T N 5.369 119.958 114.554 0.059 0.000 2.824 5 T HA 0.515 4.860 4.350 -0.007 0.000 0.282 5 T C -0.645 174.090 174.700 0.058 0.000 0.993 5 T CA -0.575 61.556 62.100 0.050 0.000 0.967 5 T CB 1.390 70.279 68.868 0.035 0.000 0.960 5 T HN 0.675 nan 8.240 nan 0.000 0.441 6 Q N 2.816 122.658 119.800 0.070 0.000 2.325 6 Q HA 0.636 4.972 4.340 -0.007 0.000 0.270 6 Q C -0.604 175.453 176.000 0.094 0.000 1.020 6 Q CA -0.734 55.129 55.803 0.101 0.000 0.785 6 Q CB 2.328 31.145 28.738 0.132 0.000 1.259 6 Q HN 0.740 nan 8.270 nan 0.000 0.452 7 I N -0.503 120.120 120.570 0.089 0.000 2.509 7 I HA 0.719 4.885 4.170 -0.007 0.000 0.293 7 I C -2.699 173.452 176.117 0.058 0.000 1.020 7 I CA -2.786 58.552 61.300 0.063 0.000 1.088 7 I CB 2.143 40.167 38.000 0.039 0.000 1.267 7 I HN 0.325 nan 8.210 nan 0.000 0.430 8 P HA 0.252 nan 4.420 nan 0.000 0.276 8 P C 0.253 177.593 177.300 0.066 0.000 1.252 8 P CA -0.354 62.774 63.100 0.046 0.000 0.802 8 P CB 1.655 33.375 31.700 0.032 0.000 1.035 9 A N 1.220 124.077 122.820 0.061 0.000 1.898 9 A HA 0.318 4.634 4.320 -0.007 0.000 0.214 9 A C 1.186 178.815 177.584 0.075 0.000 1.183 9 A CA 1.566 53.645 52.037 0.071 0.000 0.622 9 A CB -0.869 18.165 19.000 0.057 0.000 0.824 9 A HN 0.727 nan 8.150 nan 0.000 0.444 10 A N -1.267 121.590 122.820 0.062 0.000 2.401 10 A HA 0.702 5.018 4.320 -0.007 0.000 0.310 10 A C -1.339 176.276 177.584 0.053 0.000 1.075 10 A CA -0.442 51.633 52.037 0.063 0.000 0.746 10 A CB 1.399 20.433 19.000 0.058 0.000 1.277 10 A HN 0.866 nan 8.150 nan 0.000 0.425 11 L N 1.193 122.447 121.223 0.051 0.000 2.505 11 L HA 0.718 5.054 4.340 -0.007 0.000 0.266 11 L C -0.613 176.279 176.870 0.036 0.000 0.954 11 L CA 0.122 54.983 54.840 0.036 0.000 0.852 11 L CB 2.070 44.138 42.059 0.014 0.000 1.282 11 L HN 0.679 nan 8.230 nan 0.000 0.403 12 S N 4.760 120.492 115.700 0.054 0.000 2.659 12 S HA 0.898 5.364 4.470 -0.007 0.000 0.312 12 S C -1.001 173.667 174.600 0.113 0.000 1.114 12 S CA -0.085 58.167 58.200 0.087 0.000 1.063 12 S CB 0.744 64.044 63.200 0.167 0.000 0.996 12 S HN 1.051 nan 8.310 nan 0.000 0.478 13 V N 2.414 122.390 119.914 0.102 0.000 3.159 13 V HA 0.853 4.969 4.120 -0.007 0.000 0.308 13 V C -2.971 173.214 176.094 0.151 0.000 1.190 13 V CA -2.591 59.775 62.300 0.111 0.000 1.037 13 V CB 1.779 33.628 31.823 0.043 0.000 1.060 13 V HN 0.637 nan 8.190 nan 0.000 0.437 14 P HA 0.312 nan 4.420 nan 0.000 0.277 14 P C -0.459 176.891 177.300 0.084 0.000 1.240 14 P CA -0.134 63.048 63.100 0.135 0.000 0.798 14 P CB 0.605 32.376 31.700 0.119 0.000 0.979 15 E N 0.401 120.653 120.200 0.086 0.000 2.422 15 E HA 0.282 4.628 4.350 -0.007 0.000 0.260 15 E C 0.843 177.453 176.600 0.016 0.000 1.108 15 E CA -0.191 56.235 56.400 0.043 0.000 0.943 15 E CB -0.522 29.204 29.700 0.043 0.000 0.961 15 E HN 0.743 nan 8.360 nan 0.000 0.443 16 G N 1.217 110.014 108.800 -0.004 0.000 2.241 16 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.244 16 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.244 16 G C -0.067 174.821 174.900 -0.019 0.000 0.998 16 G CA 0.216 45.303 45.100 -0.022 0.000 0.621 16 G HN 0.611 nan 8.290 nan 0.000 0.519 17 E N 0.927 121.122 120.200 -0.009 0.000 2.354 17 E HA 0.322 4.668 4.350 -0.007 0.000 0.269 17 E C -0.093 176.497 176.600 -0.017 0.000 1.036 17 E CA -0.316 56.078 56.400 -0.009 0.000 0.876 17 E CB 0.375 30.076 29.700 0.001 0.000 1.009 17 E HN 0.517 nan 8.360 nan 0.000 0.416 18 N N 2.745 121.437 118.700 -0.014 0.000 2.430 18 N HA 0.173 4.909 4.740 -0.007 0.000 0.265 18 N C -0.799 174.704 175.510 -0.012 0.000 1.100 18 N CA -0.138 52.906 53.050 -0.010 0.000 0.961 18 N CB 0.685 39.172 38.487 0.000 0.000 1.075 18 N HN 0.157 nan 8.380 nan 0.000 0.478 19 L N 1.910 123.112 121.223 -0.036 0.000 2.331 19 L HA 0.644 4.980 4.340 -0.007 0.000 0.275 19 L C -0.174 176.636 176.870 -0.099 0.000 1.022 19 L CA -1.291 53.505 54.840 -0.074 0.000 0.812 19 L CB 1.414 43.394 42.059 -0.131 0.000 1.257 19 L HN 0.272 nan 8.230 nan 0.000 0.435 20 V N 1.401 121.233 119.914 -0.136 0.000 2.409 20 V HA 0.554 4.669 4.120 -0.007 0.000 0.290 20 V C -0.670 175.281 176.094 -0.238 0.000 1.017 20 V CA -0.537 61.611 62.300 -0.255 0.000 0.841 20 V CB 1.380 33.096 31.823 -0.179 0.000 1.003 20 V HN 0.560 nan 8.190 nan 0.000 0.426 21 L N 4.454 125.487 121.223 -0.316 0.000 2.329 21 L HA 0.639 4.974 4.340 -0.007 0.000 0.279 21 L C -0.180 176.645 176.870 -0.073 0.000 1.014 21 L CA -0.501 54.234 54.840 -0.175 0.000 0.814 21 L CB 1.906 43.837 42.059 -0.212 0.000 1.257 21 L HN 0.698 nan 8.230 nan 0.000 0.424 22 N N 1.077 119.823 118.700 0.077 0.000 2.361 22 N HA 0.500 5.236 4.740 -0.007 0.000 0.302 22 N C -1.307 174.361 175.510 0.262 0.000 1.074 22 N CA -0.469 52.670 53.050 0.149 0.000 0.850 22 N CB 2.298 40.817 38.487 0.053 0.000 1.228 22 N HN 0.471 nan 8.380 nan 0.000 0.491 23 c N 2.666 121.431 118.600 0.275 0.000 2.356 23 c HA 0.631 5.197 4.570 -0.007 0.000 0.324 23 c C -0.365 173.811 174.090 0.145 0.000 1.167 23 c CA -0.462 55.953 56.329 0.143 0.000 1.420 23 c CB -1.364 41.077 42.510 -0.116 0.000 2.036 23 c HN 0.784 nan 8.230 nan 0.000 0.435 24 S N 4.695 120.449 115.700 0.091 0.000 2.537 24 S HA 0.920 5.386 4.470 -0.007 0.000 0.301 24 S C -0.831 173.822 174.600 0.088 0.000 1.092 24 S CA -0.557 57.640 58.200 -0.006 0.000 1.048 24 S CB 1.329 64.483 63.200 -0.076 0.000 1.053 24 S HN 1.005 nan 8.310 nan 0.000 0.501 25 F N -1.259 118.665 119.950 -0.044 0.000 2.578 25 F HA 0.642 5.165 4.527 -0.007 0.000 0.311 25 F C 1.059 176.838 175.800 -0.035 0.000 1.094 25 F CA -0.758 57.214 58.000 -0.047 0.000 0.923 25 F CB 1.082 40.041 39.000 -0.069 0.000 1.230 25 F HN 0.617 nan 8.300 nan 0.000 0.450 26 T N -3.152 111.455 114.554 0.089 0.000 2.985 26 T HA -0.015 4.330 4.350 -0.007 0.000 0.266 26 T C 0.124 174.856 174.700 0.054 0.000 1.076 26 T CA 1.083 63.197 62.100 0.023 0.000 1.135 26 T CB -0.247 68.636 68.868 0.025 0.000 0.890 26 T HN 0.597 nan 8.240 nan 0.000 0.480 27 D N 1.775 122.263 120.400 0.146 0.000 2.454 27 D HA 0.317 4.952 4.640 -0.007 0.000 0.225 27 D C 1.208 177.649 176.300 0.236 0.000 1.081 27 D CA -0.283 53.794 54.000 0.129 0.000 0.864 27 D CB 1.456 42.305 40.800 0.082 0.000 1.040 27 D HN 0.255 nan 8.370 nan 0.000 0.517 28 S N 2.164 117.966 115.700 0.171 0.000 2.547 28 S HA -0.030 4.436 4.470 -0.007 0.000 0.235 28 S C 1.150 175.834 174.600 0.142 0.000 0.980 28 S CA 0.101 58.433 58.200 0.220 0.000 0.941 28 S CB -0.097 63.147 63.200 0.073 0.000 0.763 28 S HN 0.453 nan 8.310 nan 0.000 0.532 29 A N 2.465 125.335 122.820 0.084 0.000 2.915 29 A HA 0.598 4.914 4.320 -0.007 0.000 0.292 29 A C 0.333 177.931 177.584 0.024 0.000 1.632 29 A CA -0.878 51.186 52.037 0.045 0.000 1.337 29 A CB -0.974 18.050 19.000 0.041 0.000 1.111 29 A HN 0.746 nan 8.150 nan 0.000 0.569 30 I N -2.881 117.678 120.570 -0.018 0.000 2.797 30 I HA 0.527 4.693 4.170 -0.007 0.000 0.307 30 I C 0.477 176.592 176.117 -0.003 0.000 1.033 30 I CA -0.990 60.270 61.300 -0.066 0.000 1.071 30 I CB 1.618 39.459 38.000 -0.266 0.000 1.255 30 I HN 0.413 nan 8.210 nan 0.000 0.445 31 Y N 3.570 123.834 120.300 -0.060 0.000 2.389 31 Y HA 0.222 4.768 4.550 -0.007 0.000 0.292 31 Y C 0.595 176.504 175.900 0.015 0.000 1.117 31 Y CA 0.699 58.838 58.100 0.065 0.000 1.195 31 Y CB 0.559 39.087 38.460 0.114 0.000 1.076 31 Y HN 0.842 nan 8.280 nan 0.000 0.548 32 N N -0.942 117.705 118.700 -0.088 0.000 2.927 32 N HA 0.302 5.038 4.740 -0.007 0.000 0.248 32 N C -2.273 173.102 175.510 -0.224 0.000 1.443 32 N CA -0.871 52.073 53.050 -0.176 0.000 0.870 32 N CB 1.929 40.350 38.487 -0.109 0.000 1.444 32 N HN 0.152 nan 8.380 nan 0.000 0.519 33 L N 0.464 121.547 121.223 -0.234 0.000 2.438 33 L HA 0.452 4.788 4.340 -0.007 0.000 0.270 33 L C -1.490 175.232 176.870 -0.247 0.000 0.972 33 L CA -0.293 54.361 54.840 -0.310 0.000 0.831 33 L CB 2.110 43.968 42.059 -0.336 0.000 1.273 33 L HN 0.770 nan 8.230 nan 0.000 0.405 34 Q N 3.746 123.355 119.800 -0.318 0.000 2.337 34 Q HA 0.377 4.713 4.340 -0.007 0.000 0.270 34 Q C -2.106 173.644 176.000 -0.416 0.000 1.043 34 Q CA -0.628 54.979 55.803 -0.327 0.000 0.794 34 Q CB 1.738 30.272 28.738 -0.340 0.000 1.281 34 Q HN 0.683 nan 8.270 nan 0.000 0.446 35 W N 3.632 124.742 121.300 -0.317 0.000 2.469 35 W HA 0.561 5.217 4.660 -0.007 0.000 0.320 35 W C -0.831 175.494 176.519 -0.324 0.000 1.086 35 W CA -0.244 57.008 57.345 -0.154 0.000 1.211 35 W CB 0.955 30.404 29.460 -0.019 0.000 1.298 35 W HN 0.507 nan 8.180 nan 0.000 0.525 36 F N 1.314 121.475 119.950 0.352 0.000 2.620 36 F HA 0.604 5.130 4.527 -0.003 0.000 0.320 36 F C -0.021 175.858 175.800 0.132 0.000 1.069 36 F CA -1.549 56.578 58.000 0.212 0.000 0.953 36 F CB 1.893 40.999 39.000 0.178 0.000 1.322 36 F HN 0.102 nan 8.300 nan 0.000 0.479 37 R N 1.524 122.151 120.500 0.212 0.000 2.599 37 R HA 0.555 4.891 4.340 -0.007 0.000 0.295 37 R C -1.657 174.613 176.300 -0.050 0.000 0.963 37 R CA -0.566 55.455 56.100 -0.133 0.000 0.883 37 R CB 1.949 32.129 30.300 -0.202 0.000 1.171 37 R HN 0.837 nan 8.270 nan 0.000 0.450 38 Q N 3.074 122.801 119.800 -0.122 0.000 2.271 38 Q HA 0.282 4.618 4.340 -0.007 0.000 0.268 38 Q C -1.688 174.266 176.000 -0.077 0.000 1.021 38 Q CA -0.801 54.962 55.803 -0.068 0.000 0.802 38 Q CB 1.955 30.661 28.738 -0.053 0.000 1.282 38 Q HN 0.615 nan 8.270 nan 0.000 0.431 39 D N 4.353 124.722 120.400 -0.051 0.000 2.268 39 D HA 0.397 5.033 4.640 -0.007 0.000 0.249 39 D C -2.496 173.793 176.300 -0.019 0.000 1.008 39 D CA -1.520 52.460 54.000 -0.033 0.000 0.939 39 D CB 1.150 41.937 40.800 -0.022 0.000 1.170 39 D HN 0.316 nan 8.370 nan 0.000 0.468 40 P HA 0.144 nan 4.420 nan 0.000 0.260 40 P C 0.806 178.106 177.300 -0.001 0.000 1.185 40 P CA 0.552 63.652 63.100 0.000 0.000 0.763 40 P CB 0.392 32.100 31.700 0.013 0.000 0.776 41 G N 2.005 110.801 108.800 -0.007 0.000 2.162 41 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.260 41 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.260 41 G C 0.178 175.072 174.900 -0.011 0.000 0.976 41 G CA 0.208 45.304 45.100 -0.007 0.000 0.655 41 G HN 0.545 nan 8.290 nan 0.000 0.533 42 K N -0.572 119.819 120.400 -0.015 0.000 2.312 42 K HA 0.681 4.997 4.320 -0.007 0.000 0.236 42 K C 1.085 177.670 176.600 -0.025 0.000 1.079 42 K CA -0.544 55.734 56.287 -0.015 0.000 0.900 42 K CB 1.082 33.576 32.500 -0.010 0.000 1.297 42 K HN 0.222 nan 8.250 nan 0.000 0.498 43 G N 0.165 108.954 108.800 -0.019 0.000 2.510 43 G HA2 0.446 4.402 3.960 -0.007 0.000 0.280 43 G HA3 0.446 4.402 3.960 -0.007 0.000 0.280 43 G C -1.030 173.856 174.900 -0.023 0.000 1.386 43 G CA -0.538 44.546 45.100 -0.027 0.000 1.047 43 G HN 0.172 nan 8.290 nan 0.000 0.527 44 L N -0.099 121.112 121.223 -0.019 0.000 2.307 44 L HA 0.449 4.784 4.340 -0.007 0.000 0.284 44 L C 0.250 177.201 176.870 0.136 0.000 1.023 44 L CA -0.152 54.701 54.840 0.021 0.000 0.810 44 L CB 1.995 43.986 42.059 -0.112 0.000 1.231 44 L HN 0.303 nan 8.230 nan 0.000 0.423 45 T N 1.158 115.826 114.554 0.190 0.000 2.770 45 T HA 0.295 4.641 4.350 -0.007 0.000 0.283 45 T C 0.057 174.933 174.700 0.293 0.000 0.988 45 T CA -0.474 61.741 62.100 0.191 0.000 0.957 45 T CB 1.370 70.297 68.868 0.098 0.000 0.930 45 T HN 0.524 nan 8.240 nan 0.000 0.443 46 S N 2.960 118.810 115.700 0.249 0.000 2.531 46 S HA 0.312 4.778 4.470 -0.007 0.000 0.279 46 S C 1.018 175.613 174.600 -0.008 0.000 1.305 46 S CA -0.621 57.586 58.200 0.012 0.000 1.058 46 S CB 0.044 63.213 63.200 -0.051 0.000 0.899 46 S HN 0.619 nan 8.310 nan 0.000 0.493 47 L N 3.971 125.167 121.223 -0.044 0.000 2.347 47 L HA 0.461 4.797 4.340 -0.007 0.000 0.196 47 L C -0.114 176.762 176.870 0.009 0.000 1.072 47 L CA 0.305 55.164 54.840 0.031 0.000 0.817 47 L CB -0.057 42.070 42.059 0.113 0.000 1.029 47 L HN 0.490 nan 8.230 nan 0.000 0.478 48 L N -0.194 121.032 121.223 0.005 0.000 2.469 48 L HA 0.497 4.833 4.340 -0.007 0.000 0.256 48 L C -1.536 175.332 176.870 -0.003 0.000 1.006 48 L CA -0.550 54.304 54.840 0.023 0.000 0.832 48 L CB 3.134 45.234 42.059 0.069 0.000 1.421 48 L HN -0.174 nan 8.230 nan 0.000 0.410 49 L N 3.711 124.933 121.223 -0.001 0.000 2.439 49 L HA 0.669 5.005 4.340 -0.007 0.000 0.270 49 L C -1.105 175.762 176.870 -0.006 0.000 0.972 49 L CA -0.248 54.575 54.840 -0.028 0.000 0.836 49 L CB 1.771 43.804 42.059 -0.043 0.000 1.255 49 L HN 0.616 nan 8.230 nan 0.000 0.404 50 I N 1.804 122.364 120.570 -0.017 0.000 2.892 50 I HA 0.867 5.033 4.170 -0.007 0.000 0.306 50 I C -0.327 175.739 176.117 -0.085 0.000 1.078 50 I CA -0.432 60.856 61.300 -0.020 0.000 1.032 50 I CB 2.565 40.580 38.000 0.025 0.000 1.229 50 I HN 0.652 nan 8.210 nan 0.000 0.435 51 T N -0.377 114.118 114.554 -0.099 0.000 2.841 51 T HA 0.567 4.913 4.350 -0.007 0.000 0.296 51 T C -2.575 171.944 174.700 -0.301 0.000 1.166 51 T CA -1.741 60.239 62.100 -0.201 0.000 1.007 51 T CB 1.807 70.629 68.868 -0.077 0.000 1.253 51 T HN 0.426 nan 8.240 nan 0.000 0.511 52 P HA 0.090 nan 4.420 nan 0.000 0.226 52 P C 0.603 177.497 177.300 -0.677 0.000 1.153 52 P CA 0.694 63.326 63.100 -0.779 0.000 0.777 52 P CB 0.038 31.003 31.700 -1.226 0.000 0.794 53 W N -1.291 119.979 121.300 -0.051 0.000 3.177 53 W HA 0.367 5.022 4.660 -0.008 0.000 0.309 53 W C 0.575 177.074 176.519 -0.032 0.000 1.224 53 W CA 0.070 57.393 57.345 -0.036 0.000 1.718 53 W CB -0.058 29.376 29.460 -0.042 0.000 1.078 53 W HN 0.054 nan 8.180 nan 0.000 0.618 54 Q N 0.518 120.377 119.800 0.098 0.000 3.825 54 Q HA 0.194 4.530 4.340 -0.007 0.000 0.218 54 Q C 0.869 176.877 176.000 0.013 0.000 0.882 54 Q CA -0.111 55.729 55.803 0.063 0.000 0.766 54 Q CB 0.567 29.351 28.738 0.077 0.000 1.497 54 Q HN 0.021 nan 8.270 nan 0.000 0.428 55 R N 0.618 121.117 120.500 -0.001 0.000 2.328 55 R HA -0.054 4.282 4.340 -0.007 0.000 0.207 55 R C 0.178 176.492 176.300 0.024 0.000 1.056 55 R CA 0.924 57.020 56.100 -0.007 0.000 1.016 55 R CB 0.225 30.515 30.300 -0.017 0.000 0.872 55 R HN 0.426 nan 8.270 nan 0.000 0.471 56 E N 0.352 120.568 120.200 0.028 0.000 2.390 56 E HA 0.265 4.611 4.350 -0.007 0.000 0.277 56 E C -1.449 175.169 176.600 0.030 0.000 0.939 56 E CA -0.908 55.515 56.400 0.039 0.000 0.769 56 E CB 1.645 31.365 29.700 0.033 0.000 1.251 56 E HN -0.031 nan 8.360 nan 0.000 0.450 57 Q N 0.464 120.284 119.800 0.033 0.000 2.391 57 Q HA 0.519 4.855 4.340 -0.007 0.000 0.279 57 Q C -1.648 174.361 176.000 0.016 0.000 1.028 57 Q CA -0.455 55.362 55.803 0.023 0.000 0.836 57 Q CB 2.513 31.266 28.738 0.026 0.000 1.414 57 Q HN 0.624 nan 8.270 nan 0.000 0.397 58 T N 1.575 116.132 114.554 0.006 0.000 2.886 58 T HA 0.511 4.857 4.350 -0.007 0.000 0.292 58 T C -1.222 173.477 174.700 -0.001 0.000 1.012 58 T CA -0.599 61.499 62.100 -0.002 0.000 0.982 58 T CB 1.603 70.465 68.868 -0.010 0.000 1.018 58 T HN 0.363 nan 8.240 nan 0.000 0.451 59 S N 2.194 117.893 115.700 -0.003 0.000 2.383 59 S HA 0.579 5.045 4.470 -0.007 0.000 0.196 59 S C 0.764 175.365 174.600 0.001 0.000 1.364 59 S CA 0.447 58.648 58.200 0.002 0.000 1.212 59 S CB -0.594 62.612 63.200 0.009 0.000 1.171 59 S HN 1.362 nan 8.310 nan 0.000 0.456 60 G N 4.810 113.608 108.800 -0.002 0.000 2.557 60 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.292 60 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.292 60 G C 0.514 175.407 174.900 -0.011 0.000 1.162 60 G CA 0.301 45.399 45.100 -0.004 0.000 0.964 60 G HN 0.662 nan 8.290 nan 0.000 0.541 61 R N 0.242 120.736 120.500 -0.011 0.000 2.313 61 R HA 0.351 4.687 4.340 -0.007 0.000 0.199 61 R C 0.609 176.894 176.300 -0.026 0.000 0.958 61 R CA 0.079 56.168 56.100 -0.019 0.000 1.047 61 R CB -0.145 30.144 30.300 -0.017 0.000 0.955 61 R HN 0.367 nan 8.270 nan 0.000 0.481 62 L N 1.379 122.587 121.223 -0.024 0.000 2.325 62 L HA 0.355 4.690 4.340 -0.007 0.000 0.278 62 L C -0.564 176.289 176.870 -0.028 0.000 1.023 62 L CA -0.913 53.903 54.840 -0.041 0.000 0.811 62 L CB 1.683 43.715 42.059 -0.044 0.000 1.249 62 L HN 0.191 nan 8.230 nan 0.000 0.431 63 N N 1.497 120.186 118.700 -0.018 0.000 2.431 63 N HA 0.738 5.474 4.740 -0.007 0.000 0.275 63 N C -1.528 174.016 175.510 0.058 0.000 1.091 63 N CA -0.813 52.246 53.050 0.015 0.000 0.922 63 N CB 2.106 40.597 38.487 0.005 0.000 1.666 63 N HN 0.633 nan 8.380 nan 0.000 0.484 64 A N 0.943 123.789 122.820 0.044 0.000 2.401 64 A HA 0.877 5.193 4.320 -0.007 0.000 0.310 64 A C -0.664 177.002 177.584 0.137 0.000 1.075 64 A CA -0.567 51.510 52.037 0.068 0.000 0.746 64 A CB 1.348 20.375 19.000 0.044 0.000 1.277 64 A HN 1.000 nan 8.150 nan 0.000 0.425 65 S N 0.535 116.342 115.700 0.179 0.000 2.570 65 S HA 0.684 5.150 4.470 -0.007 0.000 0.286 65 S C -1.184 173.506 174.600 0.150 0.000 1.099 65 S CA -0.624 57.664 58.200 0.148 0.000 0.913 65 S CB 1.479 64.771 63.200 0.153 0.000 1.085 65 S HN 1.151 nan 8.310 nan 0.000 0.480 66 L N 2.803 124.087 121.223 0.102 0.000 2.287 66 L HA 0.472 4.808 4.340 -0.007 0.000 0.280 66 L C -0.775 176.136 176.870 0.069 0.000 1.055 66 L CA -0.152 54.746 54.840 0.098 0.000 0.863 66 L CB -0.172 41.912 42.059 0.041 0.000 1.245 66 L HN 0.678 nan 8.230 nan 0.000 0.432 67 D N 3.282 123.728 120.400 0.077 0.000 2.406 67 D HA -0.052 4.583 4.640 -0.007 0.000 0.234 67 D C 1.045 177.352 176.300 0.011 0.000 1.196 67 D CA 0.221 54.246 54.000 0.043 0.000 0.881 67 D CB 0.860 41.679 40.800 0.033 0.000 1.205 67 D HN 0.484 nan 8.370 nan 0.000 0.453 68 K N 0.119 120.521 120.400 0.003 0.000 2.063 68 K HA -0.101 4.215 4.320 -0.007 0.000 0.208 68 K C 0.960 177.545 176.600 -0.026 0.000 1.048 68 K CA 0.922 57.203 56.287 -0.010 0.000 0.928 68 K CB -0.204 32.292 32.500 -0.006 0.000 0.713 68 K HN 0.392 nan 8.250 nan 0.000 0.442 69 S N 1.623 117.302 115.700 -0.036 0.000 3.517 69 S HA 0.098 4.564 4.470 -0.007 0.000 0.284 69 S C 0.419 174.961 174.600 -0.097 0.000 1.260 69 S CA -0.479 57.684 58.200 -0.061 0.000 0.975 69 S CB 0.546 63.706 63.200 -0.067 0.000 1.540 69 S HN 0.054 nan 8.310 nan 0.000 0.506 70 S N 2.837 118.491 115.700 -0.076 0.000 2.596 70 S HA -0.101 4.365 4.470 -0.007 0.000 0.282 70 S C 1.336 175.824 174.600 -0.188 0.000 0.973 70 S CA 0.986 59.146 58.200 -0.067 0.000 0.968 70 S CB -0.624 62.556 63.200 -0.034 0.000 0.740 70 S HN 0.999 nan 8.310 nan 0.000 0.538 71 G N -0.520 108.026 108.800 -0.424 0.000 4.110 71 G HA2 0.465 4.421 3.960 -0.007 0.000 0.292 71 G HA3 0.465 4.421 3.960 -0.007 0.000 0.292 71 G C -0.311 173.882 174.900 -1.178 0.000 1.020 71 G CA 0.021 44.499 45.100 -1.037 0.000 0.808 71 G HN 0.352 nan 8.290 nan 0.000 0.474 72 S N -0.613 114.723 115.700 -0.607 0.000 2.550 72 S HA 0.736 5.201 4.470 -0.007 0.000 0.270 72 S C -1.374 173.285 174.600 0.099 0.000 1.145 72 S CA -0.258 57.819 58.200 -0.206 0.000 0.852 72 S CB 1.995 65.116 63.200 -0.132 0.000 1.119 72 S HN 0.406 nan 8.310 nan 0.000 0.465 73 S N 1.585 117.408 115.700 0.205 0.000 2.549 73 S HA 0.829 5.295 4.470 -0.007 0.000 0.280 73 S C -1.282 173.468 174.600 0.250 0.000 1.109 73 S CA -0.310 58.047 58.200 0.261 0.000 0.905 73 S CB 1.799 65.207 63.200 0.346 0.000 1.081 73 S HN 0.753 nan 8.310 nan 0.000 0.477 74 T N 3.619 118.265 114.554 0.154 0.000 2.861 74 T HA 0.574 4.920 4.350 -0.007 0.000 0.287 74 T C -1.326 173.205 174.700 -0.282 0.000 1.003 74 T CA -0.455 61.582 62.100 -0.106 0.000 0.977 74 T CB 1.333 69.990 68.868 -0.353 0.000 0.996 74 T HN 0.521 nan 8.240 nan 0.000 0.448 75 L N 3.514 124.386 121.223 -0.585 0.000 2.313 75 L HA 0.608 4.944 4.340 -0.007 0.000 0.283 75 L C -1.754 174.706 176.870 -0.683 0.000 1.013 75 L CA -0.669 53.692 54.840 -0.799 0.000 0.816 75 L CB 0.548 41.702 42.059 -1.509 0.000 1.236 75 L HN 0.616 nan 8.230 nan 0.000 0.419 76 Y N 5.537 125.661 120.300 -0.293 0.000 2.352 76 Y HA 0.589 5.135 4.550 -0.006 0.000 0.339 76 Y C -0.116 175.653 175.900 -0.219 0.000 0.992 76 Y CA -0.559 57.414 58.100 -0.211 0.000 1.100 76 Y CB 1.568 39.946 38.460 -0.137 0.000 1.192 76 Y HN 0.380 nan 8.280 nan 0.000 0.458 77 I N 3.689 124.214 120.570 -0.075 0.000 2.437 77 I HA 0.492 4.658 4.170 -0.007 0.000 0.279 77 I C -0.170 175.918 176.117 -0.048 0.000 1.028 77 I CA -0.747 60.490 61.300 -0.104 0.000 1.142 77 I CB 0.985 38.864 38.000 -0.201 0.000 1.266 77 I HN 0.684 nan 8.210 nan 0.000 0.461 78 A N 4.867 127.670 122.820 -0.029 0.000 2.340 78 A HA 0.688 5.004 4.320 -0.007 0.000 0.268 78 A C 1.061 178.629 177.584 -0.028 0.000 1.100 78 A CA 0.184 52.206 52.037 -0.025 0.000 0.803 78 A CB 0.502 19.485 19.000 -0.028 0.000 1.043 78 A HN 1.308 nan 8.150 nan 0.000 0.488 79 A N 1.796 124.600 122.820 -0.025 0.000 2.261 79 A HA 0.032 4.347 4.320 -0.007 0.000 0.282 79 A C 0.854 178.426 177.584 -0.021 0.000 1.403 79 A CA 0.730 52.753 52.037 -0.024 0.000 0.753 79 A CB -2.466 16.520 19.000 -0.023 0.000 1.125 79 A HN 2.435 nan 8.150 nan 0.000 0.358 80 S N -0.024 115.662 115.700 -0.024 0.000 2.554 80 S HA 0.343 4.809 4.470 -0.007 0.000 0.290 80 S C 0.010 174.605 174.600 -0.009 0.000 1.309 80 S CA 0.668 58.854 58.200 -0.022 0.000 1.047 80 S CB 0.603 63.784 63.200 -0.031 0.000 0.828 80 S HN 0.807 nan 8.310 nan 0.000 0.509 81 Q N 1.717 121.516 119.800 -0.002 0.000 2.397 81 Q HA 0.347 4.683 4.340 -0.007 0.000 0.275 81 Q C -2.221 173.783 176.000 0.006 0.000 1.090 81 Q CA -2.439 53.367 55.803 0.004 0.000 0.809 81 Q CB 2.000 30.742 28.738 0.007 0.000 1.362 81 Q HN 0.331 nan 8.270 nan 0.000 0.431 82 P HA -0.190 nan 4.420 nan 0.000 0.217 82 P C 1.076 178.379 177.300 0.005 0.000 1.148 82 P CA 1.513 64.609 63.100 -0.008 0.000 0.828 82 P CB 0.114 31.806 31.700 -0.013 0.000 0.783 83 G N -0.529 108.280 108.800 0.014 0.000 2.498 83 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.219 83 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.219 83 G C 0.953 175.883 174.900 0.050 0.000 1.119 83 G CA 0.520 45.635 45.100 0.025 0.000 0.766 83 G HN 0.206 nan 8.290 nan 0.000 0.552 84 D N 0.565 121.004 120.400 0.065 0.000 2.347 84 D HA 0.046 4.682 4.640 -0.007 0.000 0.213 84 D C 1.214 177.632 176.300 0.196 0.000 0.985 84 D CA 0.157 54.239 54.000 0.137 0.000 0.879 84 D CB 0.046 40.900 40.800 0.091 0.000 0.919 84 D HN 0.098 nan 8.370 nan 0.000 0.526 85 S N 0.644 116.405 115.700 0.101 0.000 2.544 85 S HA 0.415 4.881 4.470 -0.007 0.000 0.290 85 S C 0.398 175.050 174.600 0.087 0.000 1.276 85 S CA 0.025 58.277 58.200 0.088 0.000 1.075 85 S CB 0.686 63.896 63.200 0.016 0.000 0.849 85 S HN 0.397 nan 8.310 nan 0.000 0.494 86 A N 3.169 126.060 122.820 0.119 0.000 2.437 86 A HA 0.534 4.850 4.320 -0.007 0.000 0.296 86 A C -0.641 176.957 177.584 0.023 0.000 0.974 86 A CA -1.001 51.032 52.037 -0.006 0.000 0.592 86 A CB 0.184 19.075 19.000 -0.182 0.000 1.405 86 A HN 0.507 nan 8.150 nan 0.000 0.478 87 T N 1.466 115.986 114.554 -0.057 0.000 2.743 87 T HA 0.560 4.906 4.350 -0.007 0.000 0.293 87 T C -1.195 173.470 174.700 -0.058 0.000 0.945 87 T CA 0.575 62.698 62.100 0.039 0.000 1.030 87 T CB -0.141 68.750 68.868 0.039 0.000 0.912 87 T HN 0.341 nan 8.240 nan 0.000 0.483 88 Y N 3.355 123.761 120.300 0.176 0.000 2.367 88 Y HA 0.473 5.020 4.550 -0.005 0.000 0.342 88 Y C 0.222 176.343 175.900 0.368 0.000 0.979 88 Y CA -0.890 57.382 58.100 0.287 0.000 1.161 88 Y CB 0.524 39.137 38.460 0.256 0.000 1.155 88 Y HN 0.410 nan 8.280 nan 0.000 0.503 89 L N 3.696 125.198 121.223 0.464 0.000 2.325 89 L HA 0.578 4.914 4.340 -0.007 0.000 0.278 89 L C -0.524 176.537 176.870 0.318 0.000 1.023 89 L CA -0.776 54.297 54.840 0.388 0.000 0.811 89 L CB 1.606 43.891 42.059 0.377 0.000 1.249 89 L HN 0.646 nan 8.230 nan 0.000 0.431 90 c N 2.988 121.570 118.600 -0.030 0.000 2.417 90 c HA 0.939 5.505 4.570 -0.007 0.000 0.324 90 c C -0.103 173.769 174.090 -0.364 0.000 1.240 90 c CA -0.277 55.739 56.329 -0.522 0.000 1.632 90 c CB 0.624 42.542 42.510 -0.986 0.000 2.241 90 c HN 0.917 nan 8.230 nan 0.000 0.499 91 A N 4.523 127.052 122.820 -0.486 0.000 2.475 91 A HA 0.852 5.168 4.320 -0.007 0.000 0.301 91 A C -0.740 176.551 177.584 -0.488 0.000 1.059 91 A CA -0.181 51.450 52.037 -0.676 0.000 0.710 91 A CB 1.455 19.707 19.000 -1.246 0.000 1.288 91 A HN 2.002 nan 8.150 nan 0.000 0.408 92 V N -0.665 118.991 119.914 -0.431 0.000 2.914 92 V HA 0.889 5.005 4.120 -0.007 0.000 0.314 92 V C -0.738 175.218 176.094 -0.230 0.000 1.084 92 V CA -1.156 60.920 62.300 -0.373 0.000 0.963 92 V CB 1.923 33.429 31.823 -0.528 0.000 1.025 92 V HN 0.889 nan 8.190 nan 0.000 0.432 93 R N 2.315 122.734 120.500 -0.136 0.000 2.711 93 R HA 0.658 4.994 4.340 -0.007 0.000 0.284 93 R C -2.951 173.348 176.300 -0.001 0.000 0.968 93 R CA -2.234 53.855 56.100 -0.019 0.000 0.924 93 R CB 2.169 32.529 30.300 0.101 0.000 1.162 93 R HN 0.605 nan 8.270 nan 0.000 0.465 94 P HA 0.128 nan 4.420 nan 0.000 0.284 94 P C 0.208 177.504 177.300 -0.005 0.000 1.253 94 P CA -0.483 62.601 63.100 -0.026 0.000 0.800 94 P CB 1.044 32.701 31.700 -0.071 0.000 0.961 95 L N 2.930 124.174 121.223 0.034 0.000 2.354 95 L HA 0.175 4.511 4.340 -0.007 0.000 0.212 95 L C 1.484 178.353 176.870 -0.002 0.000 1.091 95 L CA 1.487 56.380 54.840 0.087 0.000 0.828 95 L CB -0.338 41.814 42.059 0.156 0.000 0.973 95 L HN 0.332 nan 8.230 nan 0.000 0.461 96 L N -1.395 119.804 121.223 -0.040 0.000 2.902 96 L HA 0.165 4.501 4.340 -0.007 0.000 0.254 96 L C 1.423 178.233 176.870 -0.101 0.000 1.115 96 L CA 0.449 55.255 54.840 -0.058 0.000 0.947 96 L CB -0.132 41.919 42.059 -0.013 0.000 1.369 96 L HN 0.133 nan 8.230 nan 0.000 0.538 97 D N 1.202 121.535 120.400 -0.111 0.000 2.351 97 D HA -0.113 4.523 4.640 -0.007 0.000 0.216 97 D C 1.511 177.721 176.300 -0.151 0.000 0.968 97 D CA 1.103 55.039 54.000 -0.107 0.000 0.899 97 D CB -0.175 40.579 40.800 -0.077 0.000 0.907 97 D HN 0.283 nan 8.370 nan 0.000 0.514 98 G N -0.267 108.370 108.800 -0.273 0.000 2.153 98 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.252 98 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.252 98 G C 0.971 175.726 174.900 -0.241 0.000 0.994 98 G CA 1.434 46.353 45.100 -0.302 0.000 0.698 98 G HN 0.714 nan 8.290 nan 0.000 0.521 99 T N -5.019 109.388 114.554 -0.245 0.000 2.999 99 T HA 0.267 4.613 4.350 -0.007 0.000 0.247 99 T C 1.467 176.233 174.700 0.109 0.000 1.012 99 T CA 1.260 63.343 62.100 -0.029 0.000 1.048 99 T CB 0.157 69.019 68.868 -0.010 0.000 1.020 99 T HN 1.262 nan 8.240 nan 0.000 0.478 100 Y N 0.376 120.664 120.300 -0.020 0.000 4.929 100 Y HA -0.182 4.364 4.550 -0.007 0.000 0.253 100 Y C 0.401 176.299 175.900 -0.004 0.000 0.946 100 Y CA -0.026 58.060 58.100 -0.024 0.000 1.905 100 Y CB -2.426 36.014 38.460 -0.033 0.000 1.400 100 Y HN 0.368 nan 8.280 nan 0.000 0.531 101 I N 3.830 124.465 120.570 0.108 0.000 2.598 101 I HA 0.087 4.253 4.170 -0.007 0.000 0.284 101 I C -1.750 174.401 176.117 0.056 0.000 1.140 101 I CA -1.497 59.854 61.300 0.085 0.000 1.420 101 I CB 0.433 38.471 38.000 0.063 0.000 1.387 101 I HN -0.200 nan 8.210 nan 0.000 0.553 102 P HA 0.216 nan 4.420 nan 0.000 0.274 102 P C -0.883 176.422 177.300 0.007 0.000 1.237 102 P CA -0.370 62.725 63.100 -0.008 0.000 0.793 102 P CB 0.685 32.370 31.700 -0.025 0.000 0.977 103 T N 1.717 116.209 114.554 -0.102 0.000 2.840 103 T HA 0.508 4.854 4.350 -0.007 0.000 0.287 103 T C -0.566 174.061 174.700 -0.120 0.000 0.991 103 T CA -0.094 61.991 62.100 -0.025 0.000 0.964 103 T CB -0.001 68.852 68.868 -0.027 0.000 0.954 103 T HN 0.085 nan 8.240 nan 0.000 0.438 104 F N 1.245 121.176 119.950 -0.033 0.000 2.432 104 F HA 0.661 5.187 4.527 -0.002 0.000 0.329 104 F C 1.273 177.055 175.800 -0.029 0.000 1.076 104 F CA -0.441 57.536 58.000 -0.039 0.000 1.018 104 F CB 1.246 40.218 39.000 -0.048 0.000 1.201 104 F HN 0.664 nan 8.300 nan 0.000 0.489 105 G N 1.000 109.898 108.800 0.162 0.000 2.557 105 G HA2 0.310 4.266 3.960 -0.007 0.000 0.292 105 G HA3 0.310 4.266 3.960 -0.007 0.000 0.292 105 G C 0.452 175.429 174.900 0.128 0.000 1.237 105 G CA -0.678 44.484 45.100 0.103 0.000 0.978 105 G HN 0.710 nan 8.290 nan 0.000 0.498 106 R N -0.492 120.064 120.500 0.093 0.000 2.276 106 R HA 0.263 4.599 4.340 -0.007 0.000 0.203 106 R C 1.293 177.648 176.300 0.093 0.000 1.017 106 R CA 0.801 56.947 56.100 0.077 0.000 1.010 106 R CB -0.171 30.165 30.300 0.060 0.000 0.900 106 R HN 0.972 nan 8.270 nan 0.000 0.469 107 G N -0.156 108.721 108.800 0.128 0.000 2.707 107 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.686 107 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.686 107 G C -0.715 174.291 174.900 0.176 0.000 1.315 107 G CA -0.820 44.382 45.100 0.170 0.000 0.832 107 G HN 0.064 nan 8.290 nan 0.000 0.573 108 T N 0.736 115.433 114.554 0.238 0.000 2.864 108 T HA 0.582 4.928 4.350 -0.007 0.000 0.299 108 T C 0.222 175.059 174.700 0.228 0.000 1.011 108 T CA 0.368 62.596 62.100 0.212 0.000 0.975 108 T CB 1.433 70.433 68.868 0.221 0.000 0.962 108 T HN 1.147 nan 8.240 nan 0.000 0.448 109 S N 3.644 119.437 115.700 0.155 0.000 2.448 109 S HA 0.499 4.965 4.470 -0.007 0.000 0.279 109 S C -0.341 174.338 174.600 0.130 0.000 1.195 109 S CA -0.718 57.565 58.200 0.139 0.000 1.051 109 S CB -0.189 63.065 63.200 0.090 0.000 0.948 109 S HN 0.534 nan 8.310 nan 0.000 0.493 110 L N 7.111 128.436 121.223 0.170 0.000 2.322 110 L HA 0.686 5.022 4.340 -0.007 0.000 0.281 110 L C -1.094 175.810 176.870 0.058 0.000 1.014 110 L CA -0.289 54.618 54.840 0.112 0.000 0.815 110 L CB 1.279 43.423 42.059 0.142 0.000 1.247 110 L HN 0.658 nan 8.230 nan 0.000 0.421 111 I N 5.879 126.435 120.570 -0.022 0.000 2.410 111 I HA 0.367 4.533 4.170 -0.007 0.000 0.286 111 I C -0.946 175.034 176.117 -0.228 0.000 1.009 111 I CA -0.832 60.385 61.300 -0.137 0.000 1.111 111 I CB 1.937 39.813 38.000 -0.207 0.000 1.262 111 I HN 0.223 nan 8.210 nan 0.000 0.443 112 V N 5.812 125.608 119.914 -0.197 0.000 2.311 112 V HA 0.255 4.370 4.120 -0.007 0.000 0.275 112 V C -0.202 175.788 176.094 -0.175 0.000 1.022 112 V CA -0.632 61.585 62.300 -0.140 0.000 0.830 112 V CB 0.577 32.374 31.823 -0.045 0.000 1.012 112 V HN 0.602 nan 8.190 nan 0.000 0.452 113 H N 6.294 125.381 119.070 0.028 0.000 2.683 113 H HA 0.288 4.840 4.556 -0.007 0.000 0.339 113 H C -2.186 173.152 175.328 0.016 0.000 1.081 113 H CA -1.232 54.828 56.048 0.020 0.000 1.432 113 H CB 0.833 30.610 29.762 0.026 0.000 1.462 113 H HN 0.448 nan 8.280 nan 0.000 0.557 114 P HA -0.036 nan 4.420 nan 0.000 0.278 114 P C -1.009 176.326 177.300 0.059 0.000 1.238 114 P CA -0.304 62.824 63.100 0.046 0.000 0.794 114 P CB 0.726 32.403 31.700 -0.038 0.000 0.955 115 Y N 3.728 124.002 120.300 -0.042 0.000 2.452 115 Y HA 0.226 4.772 4.550 -0.007 0.000 0.348 115 Y C 0.050 175.901 175.900 -0.082 0.000 0.985 115 Y CA -0.450 57.623 58.100 -0.043 0.000 1.214 115 Y CB 0.007 38.450 38.460 -0.029 0.000 1.136 115 Y HN 0.141 nan 8.280 nan 0.000 0.523 116 I N 7.585 127.872 120.570 -0.472 0.000 2.269 116 I HA 0.050 4.216 4.170 -0.007 0.000 0.293 116 I C 1.159 176.955 176.117 -0.534 0.000 1.106 116 I CA 0.171 61.230 61.300 -0.401 0.000 1.248 116 I CB 0.806 38.618 38.000 -0.312 0.000 1.444 116 I HN 0.821 nan 8.210 nan 0.000 0.497 117 Q N 4.925 124.522 119.800 -0.339 0.000 2.167 117 Q HA -0.062 4.274 4.340 -0.007 0.000 0.202 117 Q C -0.021 175.937 176.000 -0.070 0.000 0.970 117 Q CA 1.294 57.010 55.803 -0.144 0.000 0.855 117 Q CB 0.433 29.277 28.738 0.177 0.000 0.911 117 Q HN 0.550 nan 8.270 nan 0.000 0.438 118 N N 1.486 120.161 118.700 -0.041 0.000 2.791 118 N HA 0.286 5.022 4.740 -0.007 0.000 0.265 118 N C -2.732 172.776 175.510 -0.003 0.000 1.580 118 N CA -0.993 52.060 53.050 0.005 0.000 0.809 118 N CB 1.583 40.108 38.487 0.063 0.000 1.178 118 N HN 0.128 nan 8.380 nan 0.000 0.499 119 P HA 0.120 nan 4.420 nan 0.000 0.268 119 P C -0.210 177.096 177.300 0.011 0.000 1.204 119 P CA 0.251 63.329 63.100 -0.037 0.000 0.768 119 P CB 0.819 32.490 31.700 -0.048 0.000 0.842 120 D N 2.618 123.035 120.400 0.028 0.000 2.849 120 D HA 0.172 4.808 4.640 -0.007 0.000 0.314 120 D C -2.502 173.837 176.300 0.065 0.000 1.210 120 D CA -2.086 51.948 54.000 0.057 0.000 0.756 120 D CB 0.144 40.993 40.800 0.081 0.000 1.222 120 D HN 0.114 nan 8.370 nan 0.000 0.521 121 P HA 0.351 nan 4.420 nan 0.000 0.262 121 P C -0.739 176.626 177.300 0.108 0.000 1.182 121 P CA 0.029 63.208 63.100 0.132 0.000 0.761 121 P CB 1.157 32.985 31.700 0.214 0.000 0.795 122 A N 2.926 125.794 122.820 0.079 0.000 2.605 122 A HA 0.553 4.869 4.320 -0.007 0.000 0.294 122 A C -1.410 176.037 177.584 -0.228 0.000 1.062 122 A CA -0.572 51.367 52.037 -0.163 0.000 0.682 122 A CB 1.351 20.100 19.000 -0.417 0.000 1.278 122 A HN 0.240 nan 8.150 nan 0.000 0.410 123 V N 1.816 121.532 119.914 -0.330 0.000 2.409 123 V HA 0.575 4.691 4.120 -0.007 0.000 0.291 123 V C -1.242 174.678 176.094 -0.290 0.000 1.020 123 V CA -0.318 61.873 62.300 -0.182 0.000 0.848 123 V CB 0.765 32.564 31.823 -0.041 0.000 0.990 123 V HN 0.737 nan 8.190 nan 0.000 0.430 124 Y N 2.103 122.497 120.300 0.157 0.000 2.509 124 Y HA 0.593 5.138 4.550 -0.007 0.000 0.341 124 Y C 0.206 176.194 175.900 0.146 0.000 1.038 124 Y CA -0.889 57.286 58.100 0.125 0.000 1.089 124 Y CB 1.660 40.182 38.460 0.102 0.000 1.241 124 Y HN 0.548 nan 8.280 nan 0.000 0.468 125 Q N 2.123 122.098 119.800 0.291 0.000 2.325 125 Q HA 0.586 4.921 4.340 -0.007 0.000 0.262 125 Q C -2.046 174.061 176.000 0.179 0.000 0.968 125 Q CA -0.791 55.141 55.803 0.216 0.000 0.877 125 Q CB 0.839 29.672 28.738 0.158 0.000 1.253 125 Q HN 0.621 nan 8.270 nan 0.000 0.448 126 L N 3.540 124.865 121.223 0.169 0.000 2.329 126 L HA 0.573 4.909 4.340 -0.007 0.000 0.279 126 L C -0.195 176.734 176.870 0.099 0.000 1.014 126 L CA -0.268 54.643 54.840 0.118 0.000 0.814 126 L CB 1.763 43.889 42.059 0.112 0.000 1.257 126 L HN 0.595 nan 8.230 nan 0.000 0.424 127 R N 0.458 121.000 120.500 0.069 0.000 2.604 127 R HA 0.353 4.688 4.340 -0.007 0.000 0.287 127 R C -0.915 175.406 176.300 0.035 0.000 0.970 127 R CA -1.100 55.034 56.100 0.056 0.000 0.946 127 R CB 1.383 31.713 30.300 0.049 0.000 1.127 127 R HN 0.505 nan 8.270 nan 0.000 0.473 128 D N 0.860 121.276 120.400 0.026 0.000 2.450 128 D HA -0.057 4.579 4.640 -0.007 0.000 0.247 128 D C 0.957 177.261 176.300 0.007 0.000 1.162 128 D CA 0.317 54.322 54.000 0.008 0.000 0.879 128 D CB 1.067 41.868 40.800 0.003 0.000 1.163 128 D HN 0.560 nan 8.370 nan 0.000 0.472 129 S N 3.443 119.144 115.700 0.001 0.000 2.419 129 S HA -0.211 4.255 4.470 -0.007 0.000 0.233 129 S C 1.628 176.227 174.600 -0.000 0.000 1.016 129 S CA 0.859 59.060 58.200 0.000 0.000 0.974 129 S CB 0.020 63.217 63.200 -0.004 0.000 0.786 129 S HN 0.406 nan 8.310 nan 0.000 0.492 130 K N 2.109 122.507 120.400 -0.003 0.000 2.262 130 K HA 0.158 4.474 4.320 -0.007 0.000 0.200 130 K C 0.028 176.629 176.600 0.001 0.000 1.049 130 K CA 0.696 56.981 56.287 -0.003 0.000 0.979 130 K CB 0.338 32.834 32.500 -0.008 0.000 0.773 130 K HN 0.519 nan 8.250 nan 0.000 0.474 131 S N -0.924 114.779 115.700 0.005 0.000 2.545 131 S HA 0.134 4.600 4.470 -0.007 0.000 0.259 131 S C 0.442 175.052 174.600 0.017 0.000 1.092 131 S CA -0.248 57.958 58.200 0.010 0.000 1.054 131 S CB 0.718 63.923 63.200 0.009 0.000 1.146 131 S HN 0.140 nan 8.310 nan 0.000 0.447 132 S N 1.461 117.173 115.700 0.020 0.000 2.423 132 S HA -0.281 4.185 4.470 -0.007 0.000 0.238 132 S C 1.397 176.019 174.600 0.037 0.000 1.028 132 S CA 1.723 59.940 58.200 0.029 0.000 1.000 132 S CB -0.750 62.466 63.200 0.027 0.000 0.797 132 S HN 0.802 nan 8.310 nan 0.000 0.487 133 D N 2.012 122.432 120.400 0.033 0.000 2.126 133 D HA -0.142 4.494 4.640 -0.007 0.000 0.190 133 D C 0.613 176.944 176.300 0.052 0.000 1.001 133 D CA 1.380 55.403 54.000 0.040 0.000 0.841 133 D CB -0.289 40.530 40.800 0.032 0.000 0.949 133 D HN 0.555 nan 8.370 nan 0.000 0.446 134 K N -0.114 120.313 120.400 0.045 0.000 2.185 134 K HA 0.429 4.745 4.320 -0.007 0.000 0.271 134 K C -0.393 176.249 176.600 0.070 0.000 1.013 134 K CA -0.230 56.090 56.287 0.055 0.000 0.943 134 K CB 1.614 34.130 32.500 0.028 0.000 0.998 134 K HN -0.043 nan 8.250 nan 0.000 0.468 135 S N 0.544 116.309 115.700 0.107 0.000 2.618 135 S HA 0.511 4.977 4.470 -0.007 0.000 0.277 135 S C -1.190 173.525 174.600 0.191 0.000 1.138 135 S CA -0.830 57.454 58.200 0.140 0.000 0.844 135 S CB 2.150 65.451 63.200 0.169 0.000 1.127 135 S HN 0.274 nan 8.310 nan 0.000 0.474 136 V N 0.830 120.869 119.914 0.209 0.000 2.962 136 V HA 0.538 4.654 4.120 -0.007 0.000 0.313 136 V C -0.913 175.380 176.094 0.331 0.000 1.099 136 V CA -0.559 61.906 62.300 0.275 0.000 0.971 136 V CB 1.894 33.816 31.823 0.166 0.000 1.028 136 V HN 1.100 nan 8.190 nan 0.000 0.430 137 c N 4.618 123.476 118.600 0.429 0.000 2.351 137 c HA 0.726 5.292 4.570 -0.007 0.000 0.326 137 c C -0.342 174.070 174.090 0.538 0.000 1.272 137 c CA -0.715 55.886 56.329 0.454 0.000 1.650 137 c CB 0.782 43.579 42.510 0.479 0.000 2.257 137 c HN 0.660 nan 8.230 nan 0.000 0.505 138 L N 4.138 125.629 121.223 0.446 0.000 2.342 138 L HA 0.614 4.950 4.340 -0.007 0.000 0.276 138 L C -0.985 176.052 176.870 0.277 0.000 0.997 138 L CA -0.266 54.804 54.840 0.383 0.000 0.838 138 L CB 0.585 42.841 42.059 0.327 0.000 1.224 138 L HN 0.630 nan 8.230 nan 0.000 0.416 139 F N 4.934 124.805 119.950 -0.133 0.000 2.391 139 F HA 0.719 5.242 4.527 -0.007 0.000 0.359 139 F C -0.089 175.753 175.800 0.070 0.000 1.122 139 F CA -0.047 57.736 58.000 -0.361 0.000 1.120 139 F CB 0.990 39.205 39.000 -1.309 0.000 1.142 139 F HN 0.604 nan 8.300 nan 0.000 0.483 140 T N 3.504 118.020 114.554 -0.064 0.000 2.812 140 T HA 0.360 4.705 4.350 -0.007 0.000 0.294 140 T C -0.838 173.734 174.700 -0.213 0.000 1.159 140 T CA -0.319 61.685 62.100 -0.159 0.000 1.008 140 T CB 1.056 69.956 68.868 0.053 0.000 1.289 140 T HN 0.551 nan 8.240 nan 0.000 0.514 141 D N 0.113 120.316 120.400 -0.328 0.000 3.012 141 D HA -0.140 4.495 4.640 -0.007 0.000 0.222 141 D C -0.105 176.052 176.300 -0.239 0.000 1.167 141 D CA 1.346 55.210 54.000 -0.227 0.000 0.854 141 D CB -2.062 38.740 40.800 0.004 0.000 1.107 141 D HN 0.495 nan 8.370 nan 0.000 0.421 142 F N 0.403 120.162 119.950 -0.317 0.000 2.370 142 F HA 0.482 5.005 4.527 -0.008 0.000 0.324 142 F C 1.032 176.711 175.800 -0.202 0.000 1.116 142 F CA -1.419 56.415 58.000 -0.276 0.000 1.123 142 F CB 0.566 39.300 39.000 -0.444 0.000 1.238 142 F HN -0.230 nan 8.300 nan 0.000 0.536 143 D N 0.045 120.475 120.400 0.050 0.000 2.371 143 D HA 0.067 4.703 4.640 -0.007 0.000 0.242 143 D C 0.600 176.913 176.300 0.021 0.000 1.218 143 D CA -0.611 53.359 54.000 -0.049 0.000 0.945 143 D CB 0.688 41.448 40.800 -0.066 0.000 1.137 143 D HN 0.550 nan 8.370 nan 0.000 0.464 144 S N -0.818 114.845 115.700 -0.061 0.000 2.555 144 S HA -0.097 4.369 4.470 -0.007 0.000 0.230 144 S C 1.361 175.881 174.600 -0.133 0.000 0.978 144 S CA 0.386 58.550 58.200 -0.060 0.000 0.934 144 S CB -0.238 62.927 63.200 -0.058 0.000 0.766 144 S HN 0.472 nan 8.310 nan 0.000 0.533 145 Q N 0.808 120.561 119.800 -0.077 0.000 2.403 145 Q HA 0.113 4.449 4.340 -0.007 0.000 0.203 145 Q C -0.174 175.814 176.000 -0.021 0.000 0.932 145 Q CA 0.317 56.072 55.803 -0.080 0.000 0.945 145 Q CB 0.212 28.916 28.738 -0.057 0.000 1.045 145 Q HN 0.270 nan 8.270 nan 0.000 0.511 146 T N 1.354 115.933 114.554 0.043 0.000 2.845 146 T HA 0.262 4.608 4.350 -0.007 0.000 0.288 146 T C -0.255 174.449 174.700 0.007 0.000 0.980 146 T CA -0.368 61.746 62.100 0.024 0.000 1.071 146 T CB 0.744 69.615 68.868 0.006 0.000 0.941 146 T HN 0.155 nan 8.240 nan 0.000 0.487 147 N N 0.806 119.495 118.700 -0.019 0.000 2.405 147 N HA 0.572 5.308 4.740 -0.007 0.000 0.299 147 N C -1.284 174.222 175.510 -0.006 0.000 1.075 147 N CA -0.785 52.270 53.050 0.009 0.000 0.884 147 N CB 1.791 40.288 38.487 0.017 0.000 1.194 147 N HN 0.231 nan 8.380 nan 0.000 0.491 148 V N 1.798 121.738 119.914 0.042 0.000 2.326 148 V HA 0.233 4.349 4.120 -0.007 0.000 0.281 148 V C -0.306 175.843 176.094 0.091 0.000 1.015 148 V CA -0.649 61.702 62.300 0.085 0.000 0.823 148 V CB 1.047 32.966 31.823 0.160 0.000 1.009 148 V HN 0.656 nan 8.190 nan 0.000 0.436 149 S N 4.249 119.986 115.700 0.061 0.000 2.448 149 S HA 0.247 4.713 4.470 -0.007 0.000 0.279 149 S C 0.221 174.839 174.600 0.030 0.000 1.195 149 S CA -0.489 57.733 58.200 0.037 0.000 1.051 149 S CB 0.766 63.971 63.200 0.009 0.000 0.948 149 S HN 0.742 nan 8.310 nan 0.000 0.493 150 Q N 2.774 122.592 119.800 0.031 0.000 3.026 150 Q HA 0.255 4.590 4.340 -0.007 0.000 0.258 150 Q C 0.462 176.445 176.000 -0.029 0.000 1.388 150 Q CA -0.251 55.557 55.803 0.009 0.000 1.000 150 Q CB -0.204 28.552 28.738 0.031 0.000 1.634 150 Q HN 0.699 nan 8.270 nan 0.000 0.571 151 S N -0.160 115.508 115.700 -0.054 0.000 2.841 151 S HA 0.795 5.260 4.470 -0.007 0.000 0.318 151 S C -0.566 173.970 174.600 -0.107 0.000 1.127 151 S CA -0.748 57.410 58.200 -0.069 0.000 0.883 151 S CB 1.423 64.594 63.200 -0.048 0.000 1.271 151 S HN 0.600 nan 8.310 nan 0.000 0.567 152 K N -1.205 119.139 120.400 -0.094 0.000 1.497 152 K HA -0.248 4.068 4.320 -0.007 0.000 0.694 152 K C -0.802 175.712 176.600 -0.143 0.000 1.790 152 K CA 0.497 56.722 56.287 -0.104 0.000 1.194 152 K CB -2.123 30.321 32.500 -0.094 0.000 2.108 152 K HN 0.797 nan 8.250 nan 0.000 0.560 153 D N 0.636 120.957 120.400 -0.132 0.000 5.509 153 D HA -0.156 4.480 4.640 -0.007 0.000 0.121 153 D C 1.136 177.291 176.300 -0.242 0.000 0.991 153 D CA 1.361 55.267 54.000 -0.157 0.000 0.640 153 D CB 0.362 41.079 40.800 -0.139 0.000 1.258 153 D HN 0.723 nan 8.370 nan 0.000 0.696 154 S N 2.412 117.983 115.700 -0.215 0.000 2.440 154 S HA -0.208 4.258 4.470 -0.007 0.000 0.238 154 S C 1.039 175.383 174.600 -0.427 0.000 1.010 154 S CA 1.178 59.220 58.200 -0.262 0.000 0.972 154 S CB 0.171 63.278 63.200 -0.155 0.000 0.774 154 S HN 0.492 nan 8.310 nan 0.000 0.501 155 D N 0.637 120.799 120.400 -0.397 0.000 2.349 155 D HA 0.275 4.911 4.640 -0.007 0.000 0.214 155 D C -0.445 175.452 176.300 -0.673 0.000 1.063 155 D CA 0.099 53.824 54.000 -0.458 0.000 0.847 155 D CB 0.632 41.297 40.800 -0.225 0.000 0.933 155 D HN 0.280 nan 8.370 nan 0.000 0.513 156 V N 1.573 121.051 119.914 -0.726 0.000 2.409 156 V HA 0.282 4.398 4.120 -0.007 0.000 0.291 156 V C -0.873 174.716 176.094 -0.842 0.000 1.020 156 V CA -0.855 61.029 62.300 -0.694 0.000 0.848 156 V CB 0.896 32.505 31.823 -0.356 0.000 0.990 156 V HN -0.035 nan 8.190 nan 0.000 0.430 157 Y N 5.056 124.914 120.300 -0.735 0.000 2.341 157 Y HA 0.697 5.243 4.550 -0.007 0.000 0.337 157 Y C 0.159 175.625 175.900 -0.723 0.000 1.014 157 Y CA -0.766 56.828 58.100 -0.843 0.000 1.111 157 Y CB 1.489 39.060 38.460 -1.482 0.000 1.194 157 Y HN 0.428 nan 8.280 nan 0.000 0.462 158 I N 3.234 123.656 120.570 -0.246 0.000 2.466 158 I HA 0.306 4.471 4.170 -0.007 0.000 0.289 158 I C 0.006 176.171 176.117 0.080 0.000 1.026 158 I CA -0.860 60.400 61.300 -0.068 0.000 1.078 158 I CB 2.228 40.184 38.000 -0.074 0.000 1.249 158 I HN 0.651 nan 8.210 nan 0.000 0.429 159 T N 0.405 115.095 114.554 0.228 0.000 2.847 159 T HA 0.270 4.616 4.350 -0.007 0.000 0.279 159 T C -0.195 174.644 174.700 0.232 0.000 0.984 159 T CA -0.592 61.656 62.100 0.247 0.000 0.988 159 T CB 1.828 70.884 68.868 0.312 0.000 1.040 159 T HN 0.480 nan 8.240 nan 0.000 0.528 160 D N -0.140 120.377 120.400 0.194 0.000 2.383 160 D HA 0.232 4.868 4.640 -0.007 0.000 0.248 160 D C 0.224 176.653 176.300 0.216 0.000 1.170 160 D CA -0.645 53.465 54.000 0.183 0.000 0.977 160 D CB 0.827 41.711 40.800 0.140 0.000 1.120 160 D HN 0.759 nan 8.370 nan 0.000 0.481 161 K N -0.219 120.319 120.400 0.229 0.000 2.168 161 K HA 0.451 4.766 4.320 -0.007 0.000 0.258 161 K C -0.681 176.019 176.600 0.167 0.000 1.010 161 K CA -0.787 55.657 56.287 0.262 0.000 0.929 161 K CB 1.013 33.736 32.500 0.371 0.000 0.998 161 K HN 0.348 nan 8.250 nan 0.000 0.479 162 C N 1.205 120.574 119.300 0.115 0.000 3.170 162 C HA 0.496 4.951 4.460 -0.007 0.000 0.319 162 C C -1.365 173.622 174.990 -0.005 0.000 1.260 162 C CA -0.601 58.453 59.018 0.060 0.000 1.374 162 C CB 1.555 29.336 27.740 0.068 0.000 1.739 162 C HN 0.672 nan 8.230 nan 0.000 0.479 163 V N 5.112 125.015 119.914 -0.018 0.000 2.435 163 V HA 0.607 4.723 4.120 -0.007 0.000 0.290 163 V C -0.090 175.979 176.094 -0.042 0.000 1.030 163 V CA -0.363 61.901 62.300 -0.060 0.000 0.881 163 V CB 1.160 32.950 31.823 -0.054 0.000 0.983 163 V HN 0.832 nan 8.190 nan 0.000 0.445 164 L N 1.586 122.774 121.223 -0.058 0.000 2.330 164 L HA 0.940 5.276 4.340 -0.007 0.000 0.271 164 L C -0.686 176.163 176.870 -0.035 0.000 1.013 164 L CA -0.409 54.417 54.840 -0.023 0.000 0.816 164 L CB 1.612 43.674 42.059 0.005 0.000 1.287 164 L HN 0.502 nan 8.230 nan 0.000 0.435 165 D N 2.653 123.052 120.400 -0.002 0.000 2.473 165 D HA 0.405 5.041 4.640 -0.007 0.000 0.253 165 D C -1.060 175.271 176.300 0.053 0.000 1.233 165 D CA -0.248 53.755 54.000 0.006 0.000 0.908 165 D CB 1.180 41.977 40.800 -0.005 0.000 1.170 165 D HN 0.702 nan 8.370 nan 0.000 0.558 166 M N 4.296 123.964 119.600 0.114 0.000 2.497 166 M HA 0.258 4.734 4.480 -0.007 0.000 0.336 166 M C 1.490 177.849 176.300 0.098 0.000 1.378 166 M CA -0.247 55.127 55.300 0.123 0.000 1.375 166 M CB 0.738 33.452 32.600 0.191 0.000 1.337 166 M HN 0.203 nan 8.290 nan 0.000 0.461 167 R N 0.341 120.877 120.500 0.059 0.000 2.091 167 R HA -0.142 4.194 4.340 -0.007 0.000 0.238 167 R C 2.328 178.654 176.300 0.042 0.000 1.136 167 R CA 1.944 58.071 56.100 0.045 0.000 0.959 167 R CB -0.483 29.835 30.300 0.030 0.000 0.856 167 R HN 0.723 nan 8.270 nan 0.000 0.437 168 S N 1.338 117.060 115.700 0.036 0.000 2.419 168 S HA -0.162 4.304 4.470 -0.007 0.000 0.235 168 S C 1.839 176.457 174.600 0.029 0.000 1.019 168 S CA 1.523 59.739 58.200 0.026 0.000 0.982 168 S CB -0.236 62.973 63.200 0.016 0.000 0.789 168 S HN 0.492 nan 8.310 nan 0.000 0.490 169 M N -0.387 119.241 119.600 0.047 0.000 2.496 169 M HA 0.440 4.916 4.480 -0.007 0.000 0.330 169 M C -0.187 176.176 176.300 0.104 0.000 1.133 169 M CA -0.009 55.322 55.300 0.052 0.000 0.964 169 M CB -0.176 32.432 32.600 0.014 0.000 1.401 169 M HN -0.005 nan 8.290 nan 0.000 0.520 170 D N 2.656 123.115 120.400 0.098 0.000 2.755 170 D HA -0.252 4.384 4.640 -0.007 0.000 0.227 170 D C -1.498 174.901 176.300 0.166 0.000 1.211 170 D CA 1.027 55.087 54.000 0.099 0.000 0.663 170 D CB -0.914 39.927 40.800 0.068 0.000 0.983 170 D HN 0.647 nan 8.370 nan 0.000 0.407 171 F N 0.814 120.765 119.950 0.001 0.000 2.557 171 F HA 0.473 4.996 4.527 -0.007 0.000 0.316 171 F C -0.676 175.116 175.800 -0.013 0.000 1.141 171 F CA -0.855 57.142 58.000 -0.004 0.000 0.922 171 F CB 1.107 40.100 39.000 -0.010 0.000 1.194 171 F HN -0.009 nan 8.300 nan 0.000 0.443 172 K N 3.242 123.248 120.400 -0.657 0.000 2.340 172 K HA 0.916 5.232 4.320 -0.007 0.000 0.244 172 K C -1.455 174.633 176.600 -0.854 0.000 0.973 172 K CA -0.846 55.121 56.287 -0.533 0.000 0.828 172 K CB 2.162 34.510 32.500 -0.253 0.000 1.226 172 K HN 0.651 nan 8.250 nan 0.000 0.437 173 S N 0.606 116.013 115.700 -0.489 0.000 2.547 173 S HA 0.409 4.875 4.470 -0.007 0.000 0.270 173 S C -1.293 173.100 174.600 -0.344 0.000 1.150 173 S CA -1.176 56.761 58.200 -0.438 0.000 0.850 173 S CB 1.069 64.104 63.200 -0.275 0.000 1.118 173 S HN 0.628 nan 8.310 nan 0.000 0.461 174 N N 1.202 119.591 118.700 -0.519 0.000 2.489 174 N HA 0.812 5.548 4.740 -0.007 0.000 0.284 174 N C -0.620 174.453 175.510 -0.728 0.000 1.158 174 N CA -0.305 52.352 53.050 -0.655 0.000 0.965 174 N CB 1.751 39.590 38.487 -1.080 0.000 1.195 174 N HN 0.996 nan 8.380 nan 0.000 0.506 175 S N -1.307 114.182 115.700 -0.351 0.000 2.578 175 S HA 0.820 5.286 4.470 -0.007 0.000 0.272 175 S C -1.606 173.127 174.600 0.222 0.000 1.145 175 S CA -1.018 57.156 58.200 -0.044 0.000 0.835 175 S CB 1.371 64.570 63.200 -0.001 0.000 1.104 175 S HN 0.725 nan 8.310 nan 0.000 0.458 176 A N 0.880 123.892 122.820 0.320 0.000 2.539 176 A HA 0.881 5.196 4.320 -0.007 0.000 0.296 176 A C -1.178 176.701 177.584 0.491 0.000 1.073 176 A CA -0.829 51.450 52.037 0.402 0.000 0.700 176 A CB 1.695 20.984 19.000 0.481 0.000 1.296 176 A HN 1.307 nan 8.150 nan 0.000 0.405 177 V N 0.193 120.428 119.914 0.536 0.000 2.815 177 V HA 0.895 5.011 4.120 -0.007 0.000 0.314 177 V C 0.293 176.765 176.094 0.630 0.000 1.064 177 V CA 0.026 62.683 62.300 0.595 0.000 0.952 177 V CB 1.759 33.852 31.823 0.449 0.000 1.020 177 V HN 1.639 nan 8.190 nan 0.000 0.439 178 A N 3.009 126.185 122.820 0.593 0.000 2.515 178 A HA 1.001 5.316 4.320 -0.007 0.000 0.298 178 A C -1.605 176.284 177.584 0.508 0.000 1.059 178 A CA -0.572 51.647 52.037 0.303 0.000 0.698 178 A CB 1.709 20.568 19.000 -0.235 0.000 1.289 178 A HN 1.476 nan 8.150 nan 0.000 0.404 179 W N 0.059 121.379 121.300 0.033 0.000 3.059 179 W HA 0.789 5.443 4.660 -0.009 0.000 0.329 179 W C -0.917 175.341 176.519 -0.434 0.000 1.246 179 W CA -0.284 56.993 57.345 -0.114 0.000 1.190 179 W CB 0.868 30.331 29.460 0.005 0.000 1.423 179 W HN 1.283 nan 8.180 nan 0.000 0.571 180 S N 0.252 115.667 115.700 -0.475 0.000 2.543 180 S HA 0.385 4.851 4.470 -0.007 0.000 0.274 180 S C -1.745 172.743 174.600 -0.187 0.000 1.149 180 S CA -0.908 56.968 58.200 -0.541 0.000 0.866 180 S CB 0.885 63.371 63.200 -1.190 0.000 1.111 180 S HN 0.591 nan 8.310 nan 0.000 0.457 181 N N 3.183 121.861 118.700 -0.037 0.000 3.105 181 N HA 0.361 5.097 4.740 -0.007 0.000 0.256 181 N C -0.643 174.868 175.510 0.001 0.000 1.174 181 N CA -0.411 52.657 53.050 0.031 0.000 1.030 181 N CB 0.325 38.861 38.487 0.080 0.000 1.305 181 N HN 0.630 nan 8.380 nan 0.000 0.509 182 K N -1.540 118.862 120.400 0.003 0.000 2.615 182 K HA 0.422 4.738 4.320 -0.007 0.000 0.291 182 K C -1.352 175.300 176.600 0.086 0.000 1.017 182 K CA -0.848 55.456 56.287 0.030 0.000 0.882 182 K CB 0.960 33.462 32.500 0.004 0.000 1.522 182 K HN -0.114 nan 8.250 nan 0.000 0.412 183 S N 0.338 116.082 115.700 0.075 0.000 2.687 183 S HA 0.351 4.817 4.470 -0.007 0.000 0.283 183 S C -0.520 174.136 174.600 0.093 0.000 1.170 183 S CA 0.012 58.262 58.200 0.083 0.000 1.008 183 S CB 0.812 64.043 63.200 0.052 0.000 1.026 183 S HN 0.886 nan 8.310 nan 0.000 0.541 184 D N -0.714 119.736 120.400 0.084 0.000 2.384 184 D HA -0.189 4.447 4.640 -0.007 0.000 0.170 184 D C -0.259 176.091 176.300 0.084 0.000 1.010 184 D CA 1.155 55.193 54.000 0.063 0.000 1.035 184 D CB -1.274 39.555 40.800 0.047 0.000 1.093 184 D HN 0.501 nan 8.370 nan 0.000 0.476 185 F N 1.960 121.904 119.950 -0.010 0.000 2.438 185 F HA 0.487 5.011 4.527 -0.006 0.000 0.360 185 F C 0.346 176.148 175.800 0.003 0.000 1.118 185 F CA -0.101 57.890 58.000 -0.015 0.000 1.164 185 F CB 0.290 39.282 39.000 -0.014 0.000 1.131 185 F HN 0.054 nan 8.300 nan 0.000 0.527 186 A N 4.942 127.426 122.820 -0.560 0.000 2.356 186 A HA 0.411 4.727 4.320 -0.007 0.000 0.323 186 A C 0.485 177.649 177.584 -0.699 0.000 1.119 186 A CA -0.693 51.078 52.037 -0.444 0.000 0.790 186 A CB 0.732 19.602 19.000 -0.216 0.000 1.273 186 A HN 0.971 nan 8.150 nan 0.000 0.452 187 c N 0.843 119.205 118.600 -0.396 0.000 2.456 187 c HA 0.101 4.667 4.570 -0.007 0.000 0.279 187 c C 2.917 176.916 174.090 -0.151 0.000 1.427 187 c CA 1.072 57.252 56.329 -0.249 0.000 1.778 187 c CB -1.597 40.913 42.510 0.001 0.000 1.842 187 c HN 0.910 nan 8.230 nan 0.000 0.531 188 A N 1.554 124.281 122.820 -0.155 0.000 1.877 188 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 188 A C 1.585 179.091 177.584 -0.130 0.000 1.186 188 A CA 1.576 53.547 52.037 -0.110 0.000 0.620 188 A CB -0.635 18.310 19.000 -0.092 0.000 0.822 188 A HN 0.792 nan 8.150 nan 0.000 0.443 189 N N -0.612 117.975 118.700 -0.189 0.000 2.320 189 N HA 0.405 5.141 4.740 -0.007 0.000 0.237 189 N C 0.996 176.373 175.510 -0.221 0.000 1.129 189 N CA 0.271 53.217 53.050 -0.173 0.000 0.854 189 N CB 0.393 38.791 38.487 -0.150 0.000 1.083 189 N HN 0.477 nan 8.380 nan 0.000 0.504 190 A N 0.370 123.028 122.820 -0.271 0.000 1.943 190 A HA 0.167 4.483 4.320 -0.007 0.000 0.213 190 A C 0.261 177.597 177.584 -0.413 0.000 1.181 190 A CA 0.494 52.328 52.037 -0.338 0.000 0.653 190 A CB 0.027 18.770 19.000 -0.428 0.000 0.833 190 A HN 0.144 nan 8.150 nan 0.000 0.451 191 F N 1.459 121.303 119.950 -0.177 0.000 2.405 191 F HA 0.385 4.908 4.527 -0.007 0.000 0.355 191 F C 0.628 176.282 175.800 -0.243 0.000 1.121 191 F CA -0.351 57.504 58.000 -0.240 0.000 1.112 191 F CB 0.202 38.917 39.000 -0.474 0.000 1.126 191 F HN 0.371 nan 8.300 nan 0.000 0.481 192 N N 0.000 118.675 118.700 -0.042 0.000 1.763 192 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 192 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 192 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667