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 3clf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QAYLQESGAE LVRPGASVKM ScKASGYRFT SYNMHWVKQT PRQGLEWIGA DATA SEQUENCE IPGNGDTSYN QKFKGKATLT VDKSSSTAYM QLTSEDSAVY FcARGRLSLF DATA SEQUENCE DYWGQGSTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEPRGP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 A N 1.623 124.262 122.820 -0.302 0.000 2.511 2 A HA 0.483 4.803 4.320 0.000 0.000 0.242 2 A C -0.958 176.491 177.584 -0.224 0.000 1.069 2 A CA 0.433 52.207 52.037 -0.440 0.000 0.763 2 A CB -0.081 18.112 19.000 -1.345 0.000 1.001 2 A HN 0.367 nan 8.150 nan 0.000 0.498 3 Y N 0.947 121.181 120.300 -0.111 0.000 2.544 3 Y HA 0.569 5.119 4.550 0.000 0.000 0.342 3 Y C -1.211 174.710 175.900 0.034 0.000 1.062 3 Y CA -1.048 57.037 58.100 -0.025 0.000 1.023 3 Y CB 1.804 40.263 38.460 -0.002 0.000 1.308 3 Y HN 0.549 nan 8.280 nan 0.000 0.457 4 L N 5.861 126.740 121.223 -0.574 0.000 2.388 4 L HA 0.432 4.772 4.340 0.000 0.000 0.267 4 L C -0.850 175.706 176.870 -0.524 0.000 0.995 4 L CA -0.600 54.019 54.840 -0.368 0.000 0.864 4 L CB 1.832 43.753 42.059 -0.231 0.000 1.216 4 L HN 0.580 nan 8.230 nan 0.000 0.430 5 Q N 3.677 123.309 119.800 -0.280 0.000 2.360 5 Q HA 0.299 4.639 4.340 0.000 0.000 0.254 5 Q C -0.634 175.329 176.000 -0.062 0.000 0.975 5 Q CA -0.361 55.373 55.803 -0.115 0.000 0.912 5 Q CB 1.143 29.950 28.738 0.114 0.000 1.212 5 Q HN 0.541 nan 8.270 nan 0.000 0.452 6 E N 1.411 121.587 120.200 -0.041 0.000 2.283 6 E HA 0.229 4.579 4.350 0.000 0.000 0.267 6 E C -0.278 176.345 176.600 0.037 0.000 1.045 6 E CA -0.488 55.915 56.400 0.005 0.000 0.884 6 E CB 1.205 30.919 29.700 0.023 0.000 1.106 6 E HN 0.740 nan 8.360 nan 0.000 0.408 7 S N 0.228 115.964 115.700 0.059 0.000 2.600 7 S HA 0.315 4.785 4.470 0.000 0.000 0.265 7 S C 0.652 175.286 174.600 0.056 0.000 1.325 7 S CA -0.676 57.560 58.200 0.060 0.000 1.002 7 S CB 0.973 64.218 63.200 0.075 0.000 0.921 7 S HN 0.608 nan 8.310 nan 0.000 0.554 8 G N -0.072 108.757 108.800 0.048 0.000 2.683 8 G HA2 0.490 4.450 3.960 0.000 0.000 0.260 8 G HA3 0.490 4.450 3.960 0.000 0.000 0.260 8 G C 0.290 175.216 174.900 0.042 0.000 1.238 8 G CA -0.510 44.615 45.100 0.041 0.000 0.934 8 G HN 1.230 nan 8.290 nan 0.000 0.534 9 A N -0.610 122.231 122.820 0.035 0.000 2.507 9 A HA 0.464 4.784 4.320 0.000 0.000 0.235 9 A C 0.293 177.903 177.584 0.044 0.000 1.070 9 A CA 0.524 52.584 52.037 0.039 0.000 0.768 9 A CB 0.405 19.421 19.000 0.027 0.000 1.011 9 A HN 0.653 nan 8.150 nan 0.000 0.502 10 E N 0.172 120.406 120.200 0.057 0.000 2.248 10 E HA 0.622 4.972 4.350 0.000 0.000 0.267 10 E C -1.577 175.069 176.600 0.077 0.000 0.877 10 E CA -0.353 56.082 56.400 0.057 0.000 0.759 10 E CB 1.437 31.166 29.700 0.048 0.000 1.182 10 E HN 0.543 nan 8.360 nan 0.000 0.418 11 L N 5.883 127.155 121.223 0.081 0.000 2.406 11 L HA 0.660 5.000 4.340 0.000 0.000 0.270 11 L C -1.142 175.795 176.870 0.111 0.000 0.982 11 L CA -0.781 54.131 54.840 0.120 0.000 0.843 11 L CB 1.082 43.219 42.059 0.130 0.000 1.225 11 L HN 0.583 nan 8.230 nan 0.000 0.412 12 V N 1.612 121.591 119.914 0.107 0.000 3.158 12 V HA 0.656 4.776 4.120 0.000 0.000 0.311 12 V C -0.753 175.380 176.094 0.066 0.000 1.181 12 V CA -1.076 61.268 62.300 0.074 0.000 1.054 12 V CB 2.079 33.929 31.823 0.045 0.000 1.085 12 V HN 0.824 nan 8.190 nan 0.000 0.446 13 R N 0.729 121.251 120.500 0.036 0.000 2.573 13 R HA 0.597 4.937 4.340 0.000 0.000 0.272 13 R C -2.612 173.693 176.300 0.008 0.000 1.009 13 R CA -2.124 53.983 56.100 0.013 0.000 1.059 13 R CB 1.719 32.019 30.300 0.000 0.000 1.112 13 R HN 0.613 nan 8.270 nan 0.000 0.517 14 P HA -0.008 nan 4.420 nan 0.000 0.266 14 P C 0.071 177.369 177.300 -0.004 0.000 1.193 14 P CA 1.176 64.276 63.100 -0.001 0.000 0.770 14 P CB 0.619 32.313 31.700 -0.010 0.000 0.836 15 G N 0.685 109.483 108.800 -0.003 0.000 2.225 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 15 G C 0.576 175.471 174.900 -0.009 0.000 0.988 15 G CA 0.173 45.268 45.100 -0.008 0.000 0.625 15 G HN 0.845 nan 8.290 nan 0.000 0.527 16 A N -0.437 122.380 122.820 -0.005 0.000 2.251 16 A HA 0.838 5.159 4.320 0.000 0.000 0.278 16 A C 0.745 178.319 177.584 -0.016 0.000 1.206 16 A CA 1.066 53.098 52.037 -0.008 0.000 0.822 16 A CB 0.836 19.836 19.000 -0.000 0.000 1.187 16 A HN 1.705 nan 8.150 nan 0.000 0.504 17 S N -1.959 113.728 115.700 -0.023 0.000 2.541 17 S HA 0.610 5.080 4.470 0.000 0.000 0.280 17 S C -0.966 173.608 174.600 -0.042 0.000 1.112 17 S CA 0.019 58.196 58.200 -0.039 0.000 0.925 17 S CB 1.196 64.370 63.200 -0.045 0.000 1.067 17 S HN 1.883 nan 8.310 nan 0.000 0.479 18 V N 1.678 121.554 119.914 -0.063 0.000 2.823 18 V HA 0.887 5.007 4.120 0.000 0.000 0.312 18 V C -1.041 174.999 176.094 -0.089 0.000 1.072 18 V CA -1.013 61.250 62.300 -0.063 0.000 0.937 18 V CB 1.754 33.540 31.823 -0.061 0.000 1.013 18 V HN 0.831 nan 8.190 nan 0.000 0.430 19 K N 3.891 124.254 120.400 -0.060 0.000 2.521 19 K HA 0.668 4.989 4.320 0.000 0.000 0.248 19 K C -0.778 175.832 176.600 0.017 0.000 0.978 19 K CA -0.396 55.861 56.287 -0.049 0.000 0.947 19 K CB 1.165 33.637 32.500 -0.047 0.000 1.165 19 K HN 0.905 nan 8.250 nan 0.000 0.445 20 M N 2.281 121.867 119.600 -0.023 0.000 2.314 20 M HA 0.328 4.808 4.480 0.000 0.000 0.342 20 M C -0.084 176.318 176.300 0.169 0.000 1.171 20 M CA -0.559 54.775 55.300 0.058 0.000 1.098 20 M CB 1.812 34.428 32.600 0.026 0.000 1.559 20 M HN 0.739 nan 8.290 nan 0.000 0.459 21 S N 0.955 116.763 115.700 0.180 0.000 2.568 21 S HA 0.686 5.156 4.470 0.000 0.000 0.302 21 S C -0.971 173.670 174.600 0.069 0.000 1.082 21 S CA -0.916 57.305 58.200 0.035 0.000 1.009 21 S CB 2.005 65.167 63.200 -0.064 0.000 1.069 21 S HN 0.915 nan 8.310 nan 0.000 0.500 22 c N 3.227 121.797 118.600 -0.050 0.000 2.654 22 c HA 0.684 5.254 4.570 0.000 0.000 0.315 22 c C -0.644 173.337 174.090 -0.181 0.000 1.054 22 c CA -0.597 55.677 56.329 -0.092 0.000 1.419 22 c CB -0.305 42.103 42.510 -0.170 0.000 1.889 22 c HN 1.046 nan 8.230 nan 0.000 0.447 23 K N 4.447 124.746 120.400 -0.169 0.000 2.316 23 K HA 0.674 4.994 4.320 0.000 0.000 0.289 23 K C 0.000 176.506 176.600 -0.158 0.000 1.070 23 K CA 0.173 56.340 56.287 -0.200 0.000 0.928 23 K CB 0.805 33.232 32.500 -0.120 0.000 1.039 23 K HN 0.824 nan 8.250 nan 0.000 0.480 24 A N 3.656 126.325 122.820 -0.251 0.000 2.306 24 A HA 0.652 4.972 4.320 0.000 0.000 0.314 24 A C -0.666 176.819 177.584 -0.165 0.000 1.164 24 A CA -0.214 51.748 52.037 -0.125 0.000 0.822 24 A CB 0.416 19.371 19.000 -0.075 0.000 1.130 24 A HN 0.949 nan 8.150 nan 0.000 0.496 25 S N 0.224 115.918 115.700 -0.011 0.000 2.596 25 S HA 0.713 5.183 4.470 0.000 0.000 0.270 25 S C 0.382 175.037 174.600 0.091 0.000 1.155 25 S CA 0.136 58.326 58.200 -0.017 0.000 0.827 25 S CB 1.091 64.308 63.200 0.028 0.000 1.130 25 S HN 2.597 nan 8.310 nan 0.000 0.467 26 G N 0.081 108.909 108.800 0.047 0.000 2.159 26 G HA2 -0.088 3.872 3.960 0.000 0.000 0.256 26 G HA3 -0.088 3.872 3.960 0.000 0.000 0.256 26 G C -0.261 174.746 174.900 0.179 0.000 0.977 26 G CA 1.139 46.292 45.100 0.089 0.000 0.652 26 G HN 2.226 nan 8.290 nan 0.000 0.531 27 Y N -3.093 117.201 120.300 -0.010 0.000 2.779 27 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 27 Y C -0.392 175.578 175.900 0.116 0.000 1.252 27 Y CA -1.608 56.511 58.100 0.033 0.000 1.072 27 Y CB 0.488 38.922 38.460 -0.043 0.000 1.343 27 Y HN 0.165 nan 8.280 nan 0.000 0.450 28 R N 2.466 123.077 120.500 0.186 0.000 2.325 28 R HA 0.178 4.518 4.340 0.000 0.000 0.323 28 R C 0.336 176.668 176.300 0.054 0.000 1.177 28 R CA -0.282 55.867 56.100 0.081 0.000 1.018 28 R CB -0.276 30.105 30.300 0.136 0.000 1.070 28 R HN 0.798 nan 8.270 nan 0.000 0.495 29 F N 3.206 122.928 119.950 -0.380 0.000 2.085 29 F HA -0.311 4.216 4.527 0.000 0.000 0.299 29 F C 2.100 177.902 175.800 0.003 0.000 1.096 29 F CA 2.644 60.458 58.000 -0.309 0.000 1.227 29 F CB -0.341 38.497 39.000 -0.270 0.000 0.983 29 F HN 0.558 nan 8.300 nan 0.000 0.482 30 T N -3.211 111.275 114.554 -0.113 0.000 3.113 30 T HA -0.044 4.306 4.350 0.000 0.000 0.263 30 T C 1.862 176.468 174.700 -0.156 0.000 1.143 30 T CA 1.062 63.039 62.100 -0.206 0.000 1.090 30 T CB -0.542 68.279 68.868 -0.079 0.000 0.922 30 T HN 0.238 nan 8.240 nan 0.000 0.521 31 S N 0.147 115.785 115.700 -0.103 0.000 2.528 31 S HA 0.274 4.745 4.470 0.000 0.000 0.219 31 S C -0.537 173.754 174.600 -0.515 0.000 0.985 31 S CA -0.258 57.750 58.200 -0.319 0.000 0.914 31 S CB -0.133 62.796 63.200 -0.452 0.000 0.776 31 S HN 0.680 nan 8.310 nan 0.000 0.526 32 Y N 1.130 121.433 120.300 0.004 0.000 2.512 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.348 32 Y C -0.032 175.827 175.900 -0.069 0.000 0.990 32 Y CA -1.687 56.414 58.100 0.003 0.000 1.033 32 Y CB 0.737 39.225 38.460 0.047 0.000 1.259 32 Y HN -0.127 nan 8.280 nan 0.000 0.461 33 N N 1.774 120.537 118.700 0.105 0.000 2.508 33 N HA 0.209 4.949 4.740 0.000 0.000 0.264 33 N C -0.887 174.598 175.510 -0.042 0.000 1.216 33 N CA -0.135 52.900 53.050 -0.024 0.000 0.943 33 N CB 0.799 39.262 38.487 -0.040 0.000 1.113 33 N HN 0.596 nan 8.380 nan 0.000 0.447 34 M N 2.366 121.879 119.600 -0.145 0.000 2.205 34 M HA 0.244 4.724 4.480 0.000 0.000 0.344 34 M C -0.849 175.277 176.300 -0.290 0.000 1.085 34 M CA -0.323 54.877 55.300 -0.166 0.000 1.001 34 M CB 0.550 33.117 32.600 -0.054 0.000 1.626 34 M HN 0.419 nan 8.290 nan 0.000 0.442 35 H N 2.750 121.563 119.070 -0.428 0.000 2.533 35 H HA 0.417 4.973 4.556 0.000 0.000 0.343 35 H C -1.481 173.547 175.328 -0.500 0.000 1.160 35 H CA -0.183 55.658 56.048 -0.346 0.000 1.218 35 H CB 1.196 30.600 29.762 -0.596 0.000 1.566 35 H HN 0.701 nan 8.280 nan 0.000 0.522 36 W N 0.978 122.194 121.300 -0.139 0.000 2.736 36 W HA 0.480 5.140 4.660 0.000 0.000 0.335 36 W C -0.913 175.588 176.519 -0.029 0.000 1.059 36 W CA -0.468 56.822 57.345 -0.091 0.000 1.226 36 W CB 1.587 30.964 29.460 -0.139 0.000 1.416 36 W HN 0.143 nan 8.180 nan 0.000 0.505 37 V N 2.755 122.873 119.914 0.340 0.000 2.709 37 V HA 0.428 4.548 4.120 0.000 0.000 0.308 37 V C -0.468 175.831 176.094 0.342 0.000 1.062 37 V CA -1.588 60.931 62.300 0.365 0.000 0.901 37 V CB 1.848 33.996 31.823 0.542 0.000 1.003 37 V HN 0.433 nan 8.190 nan 0.000 0.425 38 K N 3.327 123.827 120.400 0.166 0.000 2.138 38 K HA 0.653 4.973 4.320 0.000 0.000 0.263 38 K C -0.853 175.781 176.600 0.056 0.000 0.965 38 K CA -0.533 55.716 56.287 -0.063 0.000 0.868 38 K CB 1.692 34.141 32.500 -0.084 0.000 1.083 38 K HN 0.793 nan 8.250 nan 0.000 0.443 39 Q N 2.506 122.281 119.800 -0.041 0.000 2.304 39 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 39 Q C -1.630 174.375 176.000 0.007 0.000 1.035 39 Q CA -0.597 55.257 55.803 0.084 0.000 0.781 39 Q CB 1.957 30.848 28.738 0.255 0.000 1.261 39 Q HN 0.829 nan 8.270 nan 0.000 0.444 40 T N 0.307 114.889 114.554 0.047 0.000 2.883 40 T HA 0.515 4.865 4.350 0.000 0.000 0.296 40 T C -2.390 172.346 174.700 0.059 0.000 1.117 40 T CA -1.625 60.500 62.100 0.043 0.000 1.006 40 T CB 1.536 70.434 68.868 0.050 0.000 1.191 40 T HN 0.307 nan 8.240 nan 0.000 0.508 41 P HA 0.075 nan 4.420 nan 0.000 0.216 41 P C 1.549 178.880 177.300 0.052 0.000 1.153 41 P CA 0.595 63.727 63.100 0.053 0.000 0.844 41 P CB 0.184 31.916 31.700 0.053 0.000 0.787 42 R N -0.322 120.210 120.500 0.054 0.000 2.119 42 R HA -0.036 4.304 4.340 0.000 0.000 0.222 42 R C 1.510 177.846 176.300 0.059 0.000 1.088 42 R CA 1.092 57.222 56.100 0.051 0.000 0.984 42 R CB 0.014 30.343 30.300 0.048 0.000 0.884 42 R HN 0.141 nan 8.270 nan 0.000 0.447 43 Q N -0.482 119.362 119.800 0.074 0.000 2.247 43 Q HA 0.198 4.538 4.340 0.000 0.000 0.211 43 Q C 0.816 176.878 176.000 0.104 0.000 0.861 43 Q CA 0.544 56.402 55.803 0.092 0.000 0.949 43 Q CB 1.404 30.212 28.738 0.117 0.000 1.115 43 Q HN 0.464 nan 8.270 nan 0.000 0.507 44 G N 1.853 110.707 108.800 0.090 0.000 2.575 44 G HA2 -0.311 3.650 3.960 0.000 0.000 0.267 44 G HA3 -0.311 3.650 3.960 0.000 0.000 0.267 44 G C -0.358 174.619 174.900 0.127 0.000 1.264 44 G CA -0.334 44.822 45.100 0.092 0.000 0.935 44 G HN 0.267 nan 8.290 nan 0.000 0.568 45 L N 1.119 122.426 121.223 0.139 0.000 2.290 45 L HA 0.509 4.850 4.340 0.000 0.000 0.284 45 L C 0.457 177.471 176.870 0.241 0.000 1.078 45 L CA -0.042 54.918 54.840 0.199 0.000 0.815 45 L CB 1.013 43.188 42.059 0.193 0.000 1.162 45 L HN 0.554 nan 8.230 nan 0.000 0.435 46 E N 2.519 122.892 120.200 0.288 0.000 2.224 46 E HA 0.132 4.482 4.350 0.000 0.000 0.265 46 E C -1.497 175.329 176.600 0.376 0.000 0.878 46 E CA -0.788 55.831 56.400 0.364 0.000 0.759 46 E CB 2.061 32.039 29.700 0.463 0.000 1.164 46 E HN 0.415 nan 8.360 nan 0.000 0.414 47 W N 5.103 126.553 121.300 0.250 0.000 2.368 47 W HA 0.185 4.845 4.660 0.000 0.000 0.316 47 W C -0.024 176.596 176.519 0.168 0.000 1.375 47 W CA 0.039 57.527 57.345 0.238 0.000 1.261 47 W CB 0.320 29.936 29.460 0.261 0.000 1.298 47 W HN 0.660 nan 8.180 nan 0.000 0.539 48 I N 4.652 124.899 120.570 -0.538 0.000 2.385 48 I HA 0.291 4.461 4.170 0.000 0.000 0.244 48 I C 1.505 177.081 176.117 -0.903 0.000 1.089 48 I CA 1.109 61.960 61.300 -0.750 0.000 1.410 48 I CB -0.492 37.132 38.000 -0.627 0.000 1.117 48 I HN 0.573 nan 8.210 nan 0.000 0.429 49 G N -0.262 107.711 108.800 -1.378 0.000 2.320 49 G HA2 0.631 4.591 3.960 0.000 0.000 0.296 49 G HA3 0.631 4.591 3.960 0.000 0.000 0.296 49 G C -2.108 172.371 174.900 -0.701 0.000 1.306 49 G CA 0.046 44.309 45.100 -1.395 0.000 0.836 49 G HN 0.317 nan 8.290 nan 0.000 0.517 50 A N -0.958 121.618 122.820 -0.407 0.000 2.556 50 A HA 0.943 5.263 4.320 0.000 0.000 0.294 50 A C -0.674 176.747 177.584 -0.271 0.000 1.091 50 A CA -0.174 51.672 52.037 -0.319 0.000 0.704 50 A CB 1.685 20.418 19.000 -0.446 0.000 1.300 50 A HN 1.810 nan 8.150 nan 0.000 0.406 51 I N -0.473 119.974 120.570 -0.206 0.000 3.939 51 I HA 0.620 4.790 4.170 0.000 0.000 0.268 51 I C -2.346 173.696 176.117 -0.125 0.000 1.087 51 I CA -1.884 59.337 61.300 -0.132 0.000 1.350 51 I CB 2.516 40.482 38.000 -0.057 0.000 1.285 51 I HN 0.467 nan 8.210 nan 0.000 0.417 52 P HA 0.259 nan 4.420 nan 0.000 0.411 52 P C 0.846 178.051 177.300 -0.158 0.000 1.133 52 P CA 0.478 63.397 63.100 -0.302 0.000 1.549 52 P CB 0.873 32.037 31.700 -0.894 0.000 1.380 53 G N 2.031 110.746 108.800 -0.142 0.000 2.469 53 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 53 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 53 G C 1.063 175.940 174.900 -0.039 0.000 1.150 53 G CA 1.789 46.842 45.100 -0.079 0.000 0.763 53 G HN 0.408 nan 8.290 nan 0.000 0.561 54 N N -2.494 116.186 118.700 -0.034 0.000 2.082 54 N HA 0.278 5.018 4.740 0.000 0.000 0.228 54 N C 1.256 176.765 175.510 -0.002 0.000 1.341 54 N CA 0.858 53.902 53.050 -0.011 0.000 0.873 54 N CB 0.113 38.594 38.487 -0.010 0.000 1.137 54 N HN 0.654 nan 8.380 nan 0.000 0.505 55 G N -0.063 108.731 108.800 -0.009 0.000 2.176 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 55 G C -0.785 174.115 174.900 0.001 0.000 0.979 55 G CA 0.149 45.253 45.100 0.006 0.000 0.641 55 G HN 0.419 nan 8.290 nan 0.000 0.530 56 D N 1.568 121.963 120.400 -0.008 0.000 2.488 56 D HA 0.471 5.111 4.640 0.000 0.000 0.238 56 D C 1.080 177.363 176.300 -0.027 0.000 1.138 56 D CA 1.517 55.515 54.000 -0.003 0.000 0.873 56 D CB 1.008 41.807 40.800 -0.002 0.000 1.183 56 D HN 0.589 nan 8.370 nan 0.000 0.458 57 T N -1.575 112.966 114.554 -0.020 0.000 2.916 57 T HA 0.746 5.096 4.350 0.000 0.000 0.292 57 T C -0.393 174.249 174.700 -0.097 0.000 1.055 57 T CA -0.905 61.120 62.100 -0.126 0.000 1.009 57 T CB 1.545 70.302 68.868 -0.184 0.000 1.118 57 T HN 0.071 nan 8.240 nan 0.000 0.497 58 S N 0.732 116.293 115.700 -0.232 0.000 2.571 58 S HA 0.672 5.143 4.470 0.000 0.000 0.284 58 S C -1.749 172.709 174.600 -0.238 0.000 1.128 58 S CA -0.687 57.502 58.200 -0.019 0.000 0.970 58 S CB 0.717 64.032 63.200 0.191 0.000 1.039 58 S HN 0.674 nan 8.310 nan 0.000 0.485 59 Y N 1.252 121.603 120.300 0.086 0.000 2.499 59 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 59 Y C 0.371 176.350 175.900 0.132 0.000 0.987 59 Y CA -1.085 56.997 58.100 -0.029 0.000 1.044 59 Y CB 1.040 39.499 38.460 -0.001 0.000 1.245 59 Y HN 0.528 nan 8.280 nan 0.000 0.461 60 N N 2.041 120.894 118.700 0.256 0.000 2.497 60 N HA -0.030 4.710 4.740 0.000 0.000 0.268 60 N C 0.844 176.555 175.510 0.335 0.000 1.171 60 N CA 0.310 53.631 53.050 0.452 0.000 0.948 60 N CB 1.103 39.930 38.487 0.567 0.000 1.069 60 N HN 0.721 nan 8.380 nan 0.000 0.460 61 Q N 3.253 123.202 119.800 0.249 0.000 2.197 61 Q HA -0.175 4.165 4.340 0.000 0.000 0.207 61 Q C 0.997 177.028 176.000 0.052 0.000 0.984 61 Q CA 1.535 57.419 55.803 0.135 0.000 0.869 61 Q CB 0.014 28.812 28.738 0.101 0.000 0.906 61 Q HN 0.653 nan 8.270 nan 0.000 0.426 62 K N -0.757 119.650 120.400 0.012 0.000 2.211 62 K HA -0.116 4.204 4.320 0.000 0.000 0.204 62 K C 1.267 177.583 176.600 -0.473 0.000 1.047 62 K CA 0.934 57.071 56.287 -0.250 0.000 0.935 62 K CB -0.043 32.234 32.500 -0.373 0.000 0.728 62 K HN 0.163 nan 8.250 nan 0.000 0.452 63 F N 0.797 120.785 119.950 0.064 0.000 2.653 63 F HA 0.178 4.705 4.527 0.000 0.000 0.304 63 F C 0.465 176.239 175.800 -0.043 0.000 1.092 63 F CA -0.590 57.430 58.000 0.033 0.000 1.279 63 F CB 0.380 39.417 39.000 0.062 0.000 1.044 63 F HN -0.258 nan 8.300 nan 0.000 0.564 64 K N 0.724 121.145 120.400 0.034 0.000 2.416 64 K HA 0.329 4.649 4.320 0.000 0.000 0.283 64 K C 1.242 177.770 176.600 -0.120 0.000 1.037 64 K CA 1.100 57.315 56.287 -0.121 0.000 0.995 64 K CB 0.182 32.636 32.500 -0.077 0.000 0.938 64 K HN 0.408 nan 8.250 nan 0.000 0.475 65 G N 3.498 112.189 108.800 -0.183 0.000 2.241 65 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 65 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 65 G C 0.851 175.704 174.900 -0.079 0.000 0.998 65 G CA 0.590 45.617 45.100 -0.122 0.000 0.621 65 G HN 0.636 nan 8.290 nan 0.000 0.519 66 K N 0.932 121.309 120.400 -0.039 0.000 2.190 66 K HA 0.711 5.032 4.320 0.000 0.000 0.202 66 K C 1.264 177.860 176.600 -0.006 0.000 1.045 66 K CA 1.651 57.948 56.287 0.017 0.000 0.976 66 K CB -0.069 32.504 32.500 0.121 0.000 0.849 66 K HN 1.076 nan 8.250 nan 0.000 0.468 67 A N -0.091 122.732 122.820 0.005 0.000 2.340 67 A HA 0.679 5.000 4.320 0.000 0.000 0.331 67 A C -1.071 176.489 177.584 -0.041 0.000 1.140 67 A CA -0.528 51.481 52.037 -0.045 0.000 0.801 67 A CB 1.377 20.356 19.000 -0.035 0.000 1.234 67 A HN 0.193 nan 8.150 nan 0.000 0.469 68 T N 2.571 117.091 114.554 -0.056 0.000 2.949 68 T HA 0.476 4.826 4.350 0.000 0.000 0.300 68 T C -0.633 174.049 174.700 -0.029 0.000 0.988 68 T CA -0.186 61.923 62.100 0.015 0.000 0.993 68 T CB 0.437 69.273 68.868 -0.052 0.000 0.984 68 T HN 0.479 nan 8.240 nan 0.000 0.442 69 L N 3.879 125.135 121.223 0.056 0.000 2.307 69 L HA 0.795 5.135 4.340 0.000 0.000 0.282 69 L C 0.753 177.633 176.870 0.017 0.000 1.051 69 L CA -0.682 54.103 54.840 -0.091 0.000 0.804 69 L CB 1.297 43.246 42.059 -0.182 0.000 1.197 69 L HN 0.768 nan 8.230 nan 0.000 0.431 70 T N -0.234 114.361 114.554 0.068 0.000 2.816 70 T HA 0.773 5.123 4.350 0.000 0.000 0.299 70 T C -0.618 174.240 174.700 0.264 0.000 1.230 70 T CA -0.738 61.441 62.100 0.132 0.000 1.007 70 T CB 2.022 70.945 68.868 0.093 0.000 1.289 70 T HN 0.525 nan 8.240 nan 0.000 0.508 71 V N -1.901 118.178 119.914 0.274 0.000 3.159 71 V HA 0.845 4.965 4.120 0.000 0.000 0.308 71 V C -1.852 174.449 176.094 0.345 0.000 1.190 71 V CA -0.872 61.657 62.300 0.382 0.000 1.037 71 V CB 2.197 34.247 31.823 0.380 0.000 1.060 71 V HN 1.085 nan 8.190 nan 0.000 0.437 72 D N 1.280 121.897 120.400 0.361 0.000 2.420 72 D HA 0.392 5.032 4.640 0.000 0.000 0.255 72 D C 0.739 177.157 176.300 0.198 0.000 1.185 72 D CA -0.415 53.733 54.000 0.247 0.000 0.904 72 D CB 1.773 42.739 40.800 0.278 0.000 1.102 72 D HN 0.676 nan 8.370 nan 0.000 0.534 73 K N 0.920 121.456 120.400 0.227 0.000 2.044 73 K HA -0.149 4.171 4.320 0.000 0.000 0.210 73 K C 1.724 178.397 176.600 0.122 0.000 1.049 73 K CA 0.960 57.396 56.287 0.249 0.000 0.927 73 K CB -0.039 32.564 32.500 0.172 0.000 0.713 73 K HN 0.212 nan 8.250 nan 0.000 0.443 74 S N 1.026 116.767 115.700 0.069 0.000 2.400 74 S HA -0.117 4.353 4.470 0.000 0.000 0.232 74 S C 1.799 176.389 174.600 -0.016 0.000 1.025 74 S CA 1.824 60.040 58.200 0.027 0.000 0.993 74 S CB -0.114 63.101 63.200 0.026 0.000 0.808 74 S HN 0.439 nan 8.310 nan 0.000 0.478 75 S N -0.418 115.257 115.700 -0.040 0.000 2.557 75 S HA 0.325 4.795 4.470 0.000 0.000 0.223 75 S C 0.486 174.932 174.600 -0.256 0.000 0.969 75 S CA 0.456 58.598 58.200 -0.097 0.000 0.927 75 S CB -0.024 63.151 63.200 -0.043 0.000 0.806 75 S HN 0.325 nan 8.310 nan 0.000 0.489 76 S N 1.089 116.558 115.700 -0.385 0.000 3.631 76 S HA -0.124 4.346 4.470 0.000 0.000 0.366 76 S C -0.035 173.766 174.600 -1.332 0.000 0.993 76 S CA 1.006 58.606 58.200 -1.000 0.000 1.167 76 S CB -2.133 60.707 63.200 -0.599 0.000 0.909 76 S HN 0.804 nan 8.310 nan 0.000 0.478 77 T N 1.257 115.243 114.554 -0.947 0.000 2.863 77 T HA 0.745 5.095 4.350 0.000 0.000 0.285 77 T C 0.021 174.509 174.700 -0.354 0.000 1.009 77 T CA 0.009 61.719 62.100 -0.649 0.000 0.989 77 T CB 1.961 70.549 68.868 -0.467 0.000 1.004 77 T HN 0.532 nan 8.240 nan 0.000 0.455 78 A N 2.427 125.118 122.820 -0.215 0.000 2.325 78 A HA 0.860 5.180 4.320 0.000 0.000 0.333 78 A C -1.605 175.932 177.584 -0.079 0.000 1.155 78 A CA -0.627 51.499 52.037 0.148 0.000 0.814 78 A CB 0.679 19.920 19.000 0.402 0.000 1.206 78 A HN 0.804 nan 8.150 nan 0.000 0.482 79 Y N -0.047 120.406 120.300 0.255 0.000 2.512 79 Y HA 0.669 5.219 4.550 0.000 0.000 0.348 79 Y C -0.087 175.620 175.900 -0.322 0.000 0.990 79 Y CA -0.614 57.508 58.100 0.036 0.000 1.033 79 Y CB 2.488 40.941 38.460 -0.012 0.000 1.259 79 Y HN 0.710 nan 8.280 nan 0.000 0.461 80 M N 3.406 122.723 119.600 -0.472 0.000 2.213 80 M HA 0.375 4.855 4.480 0.000 0.000 0.286 80 M C -1.571 174.472 176.300 -0.428 0.000 1.008 80 M CA -0.371 54.457 55.300 -0.787 0.000 0.937 80 M CB 1.770 33.352 32.600 -1.697 0.000 1.600 80 M HN 0.855 nan 8.290 nan 0.000 0.450 81 Q N 4.321 123.947 119.800 -0.290 0.000 2.195 81 Q HA 0.883 5.224 4.340 0.000 0.000 0.250 81 Q C -1.905 173.971 176.000 -0.207 0.000 0.988 81 Q CA -0.712 54.971 55.803 -0.201 0.000 0.911 81 Q CB 1.812 30.469 28.738 -0.135 0.000 1.258 81 Q HN 0.873 nan 8.270 nan 0.000 0.475 82 L N 0.844 122.067 121.223 0.000 0.000 2.700 82 L HA 0.399 4.739 4.340 0.000 0.000 0.255 82 L C -0.969 175.914 176.870 0.022 0.000 0.933 82 L CA -0.686 54.165 54.840 0.018 0.000 0.920 82 L CB 2.378 44.448 42.059 0.017 0.000 1.472 82 L HN 0.934 nan 8.230 nan 0.000 0.426 83 T N -3.427 111.150 114.554 0.038 0.000 2.812 83 T HA 0.319 4.669 4.350 0.000 0.000 0.294 83 T C 0.865 175.596 174.700 0.050 0.000 1.159 83 T CA 0.039 62.159 62.100 0.032 0.000 1.008 83 T CB 1.659 70.542 68.868 0.025 0.000 1.289 83 T HN 0.652 nan 8.240 nan 0.000 0.514 84 S N 0.065 115.787 115.700 0.037 0.000 2.419 84 S HA -0.142 4.328 4.470 0.000 0.000 0.235 84 S C 1.408 176.049 174.600 0.068 0.000 1.019 84 S CA 0.978 59.206 58.200 0.047 0.000 0.982 84 S CB -0.703 62.509 63.200 0.020 0.000 0.789 84 S HN 0.722 nan 8.310 nan 0.000 0.490 85 E N 1.570 121.809 120.200 0.065 0.000 2.338 85 E HA -0.066 4.284 4.350 0.000 0.000 0.197 85 E C 0.815 177.493 176.600 0.130 0.000 1.007 85 E CA 0.740 57.189 56.400 0.081 0.000 0.849 85 E CB -0.320 29.417 29.700 0.061 0.000 0.774 85 E HN 0.679 nan 8.360 nan 0.000 0.506 86 D N 0.289 120.780 120.400 0.151 0.000 2.339 86 D HA 0.016 4.656 4.640 0.000 0.000 0.217 86 D C 0.025 176.492 176.300 0.279 0.000 1.050 86 D CA 0.153 54.299 54.000 0.244 0.000 0.856 86 D CB 0.254 41.173 40.800 0.199 0.000 0.922 86 D HN -0.131 nan 8.370 nan 0.000 0.518 87 S N 0.795 116.605 115.700 0.184 0.000 2.498 87 S HA 0.460 4.930 4.470 0.000 0.000 0.281 87 S C 0.344 175.015 174.600 0.118 0.000 1.265 87 S CA -0.253 58.048 58.200 0.170 0.000 1.071 87 S CB 1.014 64.296 63.200 0.136 0.000 0.894 87 S HN 0.369 nan 8.310 nan 0.000 0.491 88 A N 3.343 126.215 122.820 0.087 0.000 2.428 88 A HA 0.626 4.946 4.320 0.000 0.000 0.304 88 A C -1.547 175.931 177.584 -0.176 0.000 1.085 88 A CA -0.693 51.280 52.037 -0.106 0.000 0.605 88 A CB 0.530 19.343 19.000 -0.312 0.000 1.393 88 A HN 0.517 nan 8.150 nan 0.000 0.541 89 V N 0.566 120.295 119.914 -0.308 0.000 2.435 89 V HA 0.574 4.694 4.120 0.000 0.000 0.290 89 V C -1.401 174.355 176.094 -0.563 0.000 1.030 89 V CA -0.174 61.926 62.300 -0.332 0.000 0.881 89 V CB 1.023 32.653 31.823 -0.322 0.000 0.983 89 V HN 0.656 nan 8.190 nan 0.000 0.445 90 Y N 4.171 124.310 120.300 -0.270 0.000 2.341 90 Y HA 0.658 5.209 4.550 0.000 0.000 0.338 90 Y C -0.339 175.439 175.900 -0.203 0.000 0.965 90 Y CA -0.594 57.446 58.100 -0.100 0.000 1.108 90 Y CB 1.573 40.084 38.460 0.085 0.000 1.180 90 Y HN 0.499 nan 8.280 nan 0.000 0.458 91 F N 2.287 122.426 119.950 0.314 0.000 2.492 91 F HA 0.631 5.158 4.527 0.000 0.000 0.327 91 F C 0.153 175.887 175.800 -0.109 0.000 1.079 91 F CA -1.080 57.030 58.000 0.184 0.000 0.967 91 F CB 1.187 40.417 39.000 0.382 0.000 1.169 91 F HN 0.507 nan 8.300 nan 0.000 0.472 92 c N 1.038 119.484 118.600 -0.256 0.000 2.397 92 c HA 1.011 5.581 4.570 0.000 0.000 0.343 92 c C -0.310 173.445 174.090 -0.558 0.000 1.188 92 c CA -0.805 54.985 56.329 -0.899 0.000 1.992 92 c CB 0.516 42.237 42.510 -1.316 0.000 2.358 92 c HN 1.109 nan 8.230 nan 0.000 0.518 93 A N 2.009 124.389 122.820 -0.734 0.000 2.566 93 A HA 0.768 5.088 4.320 0.000 0.000 0.297 93 A C -0.762 176.411 177.584 -0.685 0.000 1.059 93 A CA -0.598 50.942 52.037 -0.827 0.000 0.691 93 A CB 1.030 19.094 19.000 -1.561 0.000 1.282 93 A HN 1.060 nan 8.150 nan 0.000 0.401 94 R N 1.261 121.469 120.500 -0.486 0.000 2.298 94 R HA 0.479 4.819 4.340 0.000 0.000 0.310 94 R C 0.355 176.464 176.300 -0.319 0.000 1.068 94 R CA 0.398 56.300 56.100 -0.330 0.000 0.957 94 R CB 0.808 30.879 30.300 -0.381 0.000 1.003 94 R HN 0.960 nan 8.270 nan 0.000 0.454 95 G N 3.718 112.445 108.800 -0.122 0.000 2.367 95 G HA2 0.347 4.307 3.960 0.000 0.000 0.314 95 G HA3 0.347 4.307 3.960 0.000 0.000 0.314 95 G C -0.774 174.201 174.900 0.124 0.000 1.130 95 G CA -0.691 44.399 45.100 -0.017 0.000 0.864 95 G HN 0.455 nan 8.290 nan 0.000 0.486 96 R N 2.581 123.156 120.500 0.125 0.000 2.494 96 R HA 0.262 4.602 4.340 0.000 0.000 0.305 96 R C 1.148 177.520 176.300 0.119 0.000 0.959 96 R CA -0.994 55.197 56.100 0.151 0.000 0.864 96 R CB 1.924 32.282 30.300 0.097 0.000 1.159 96 R HN 0.509 nan 8.270 nan 0.000 0.446 97 L N 1.152 122.444 121.223 0.115 0.000 2.021 97 L HA -0.247 4.093 4.340 0.000 0.000 0.215 97 L C 0.851 177.746 176.870 0.041 0.000 1.074 97 L CA 2.066 56.950 54.840 0.074 0.000 0.760 97 L CB 0.127 42.219 42.059 0.055 0.000 0.889 97 L HN 0.531 nan 8.230 nan 0.000 0.433 98 S N -1.741 113.982 115.700 0.039 0.000 2.526 98 S HA 0.121 4.591 4.470 0.000 0.000 0.220 98 S C 1.297 175.901 174.600 0.007 0.000 1.017 98 S CA -0.333 57.876 58.200 0.015 0.000 0.930 98 S CB 0.770 63.979 63.200 0.014 0.000 0.856 98 S HN 0.119 nan 8.310 nan 0.000 0.497 99 L N 0.360 121.597 121.223 0.024 0.000 2.416 99 L HA 0.432 4.772 4.340 0.000 0.000 0.188 99 L C 0.237 177.110 176.870 0.006 0.000 1.145 99 L CA 0.754 55.600 54.840 0.011 0.000 0.826 99 L CB -0.736 41.335 42.059 0.021 0.000 1.064 99 L HN 0.267 nan 8.230 nan 0.000 0.490 100 F N 2.711 122.562 119.950 -0.164 0.000 2.464 100 F HA -0.120 4.407 4.527 0.000 0.000 0.322 100 F C 1.275 176.999 175.800 -0.126 0.000 1.244 100 F CA -0.512 57.321 58.000 -0.279 0.000 0.954 100 F CB -0.110 38.575 39.000 -0.524 0.000 1.202 100 F HN 0.399 nan 8.300 nan 0.000 0.616 101 D N 1.736 122.145 120.400 0.016 0.000 2.183 101 D HA -0.163 4.477 4.640 0.000 0.000 0.203 101 D C -0.111 176.030 176.300 -0.264 0.000 0.969 101 D CA 1.203 55.136 54.000 -0.111 0.000 0.842 101 D CB -0.138 40.562 40.800 -0.166 0.000 0.957 101 D HN 0.316 nan 8.370 nan 0.000 0.484 102 Y N -1.458 118.795 120.300 -0.077 0.000 2.425 102 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 102 Y C -0.743 175.106 175.900 -0.085 0.000 0.969 102 Y CA -1.227 56.854 58.100 -0.031 0.000 1.052 102 Y CB 1.505 39.867 38.460 -0.162 0.000 1.215 102 Y HN -0.220 nan 8.280 nan 0.000 0.451 103 W N 0.801 122.094 121.300 -0.011 0.000 2.781 103 W HA 0.709 5.369 4.660 0.000 0.000 0.345 103 W C 0.335 176.809 176.519 -0.076 0.000 1.085 103 W CA -1.171 56.131 57.345 -0.071 0.000 1.198 103 W CB 1.412 30.799 29.460 -0.121 0.000 1.423 103 W HN 0.683 nan 8.180 nan 0.000 0.532 104 G N 0.908 109.810 108.800 0.171 0.000 2.580 104 G HA2 0.242 4.202 3.960 0.000 0.000 0.278 104 G HA3 0.242 4.202 3.960 0.000 0.000 0.278 104 G C 0.587 175.629 174.900 0.235 0.000 1.212 104 G CA -0.413 44.723 45.100 0.059 0.000 0.939 104 G HN 0.529 nan 8.290 nan 0.000 0.513 105 Q N -0.262 119.621 119.800 0.138 0.000 2.435 105 Q HA 0.223 4.564 4.340 0.000 0.000 0.207 105 Q C 0.846 177.013 176.000 0.277 0.000 0.956 105 Q CA 0.900 56.827 55.803 0.206 0.000 0.917 105 Q CB -0.197 28.611 28.738 0.117 0.000 0.997 105 Q HN 1.760 nan 8.270 nan 0.000 0.497 106 G N 0.546 109.453 108.800 0.180 0.000 2.719 106 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 106 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 106 G C -0.990 173.843 174.900 -0.110 0.000 1.201 106 G CA -0.216 44.757 45.100 -0.211 0.000 0.768 106 G HN 0.228 nan 8.290 nan 0.000 0.629 107 S N 0.847 116.489 115.700 -0.096 0.000 2.552 107 S HA 0.732 5.202 4.470 0.000 0.000 0.314 107 S C 0.291 174.913 174.600 0.035 0.000 1.099 107 S CA -0.441 57.770 58.200 0.019 0.000 1.070 107 S CB 1.832 65.091 63.200 0.098 0.000 0.998 107 S HN 0.913 nan 8.310 nan 0.000 0.474 108 T N 3.673 118.245 114.554 0.031 0.000 2.780 108 T HA 0.405 4.756 4.350 0.000 0.000 0.294 108 T C -0.469 174.298 174.700 0.112 0.000 0.949 108 T CA -0.242 61.890 62.100 0.053 0.000 1.074 108 T CB 0.320 69.204 68.868 0.026 0.000 0.910 108 T HN 0.372 nan 8.240 nan 0.000 0.501 109 L N 4.167 125.499 121.223 0.182 0.000 2.313 109 L HA 0.598 4.938 4.340 0.000 0.000 0.283 109 L C -0.391 176.584 176.870 0.175 0.000 1.013 109 L CA -0.007 54.946 54.840 0.189 0.000 0.816 109 L CB 1.668 43.887 42.059 0.267 0.000 1.236 109 L HN 0.556 nan 8.230 nan 0.000 0.419 110 T N 4.696 119.342 114.554 0.153 0.000 2.809 110 T HA 0.589 4.939 4.350 0.000 0.000 0.284 110 T C -0.819 173.984 174.700 0.172 0.000 0.992 110 T CA -0.392 61.816 62.100 0.180 0.000 0.957 110 T CB 1.378 70.372 68.868 0.210 0.000 0.942 110 T HN 0.332 nan 8.240 nan 0.000 0.439 111 V N 3.112 123.116 119.914 0.151 0.000 2.378 111 V HA 0.768 4.888 4.120 0.000 0.000 0.288 111 V C -0.012 176.132 176.094 0.084 0.000 1.016 111 V CA -0.481 61.883 62.300 0.107 0.000 0.840 111 V CB 1.334 33.207 31.823 0.083 0.000 0.994 111 V HN 0.904 nan 8.190 nan 0.000 0.431 112 S N 2.785 118.519 115.700 0.056 0.000 2.579 112 S HA 0.482 4.952 4.470 0.000 0.000 0.272 112 S C 0.609 175.133 174.600 -0.128 0.000 1.141 112 S CA -0.266 57.900 58.200 -0.057 0.000 0.843 112 S CB 2.405 65.531 63.200 -0.122 0.000 1.122 112 S HN 0.577 nan 8.310 nan 0.000 0.468 113 S N 1.434 117.027 115.700 -0.179 0.000 2.548 113 S HA 0.372 4.842 4.470 0.000 0.000 0.215 113 S C 0.812 175.268 174.600 -0.238 0.000 0.976 113 S CA 0.190 58.295 58.200 -0.158 0.000 0.908 113 S CB -0.006 63.123 63.200 -0.118 0.000 0.781 113 S HN 0.904 nan 8.310 nan 0.000 0.519 114 A N 2.264 124.817 122.820 -0.445 0.000 2.346 114 A HA 0.471 4.792 4.320 0.000 0.000 0.252 114 A C 0.301 177.595 177.584 -0.483 0.000 1.089 114 A CA -0.156 51.524 52.037 -0.594 0.000 0.797 114 A CB 0.395 18.735 19.000 -1.100 0.000 1.047 114 A HN 0.354 nan 8.150 nan 0.000 0.494 115 K N 0.140 120.394 120.400 -0.244 0.000 2.340 115 K HA 0.473 4.793 4.320 0.000 0.000 0.244 115 K C -0.766 175.960 176.600 0.209 0.000 0.973 115 K CA -0.722 55.567 56.287 0.003 0.000 0.828 115 K CB 1.419 33.929 32.500 0.016 0.000 1.226 115 K HN 0.585 nan 8.250 nan 0.000 0.437 116 T N 2.315 117.051 114.554 0.304 0.000 2.866 116 T HA 0.060 4.410 4.350 0.000 0.000 0.293 116 T C -0.366 174.502 174.700 0.280 0.000 1.005 116 T CA 0.521 62.836 62.100 0.358 0.000 1.162 116 T CB -0.060 68.947 68.868 0.231 0.000 0.968 116 T HN 0.473 nan 8.240 nan 0.000 0.530 117 T N 2.396 117.156 114.554 0.343 0.000 3.032 117 T HA 0.606 4.956 4.350 0.000 0.000 0.312 117 T C -0.046 174.760 174.700 0.176 0.000 1.078 117 T CA -0.786 61.446 62.100 0.221 0.000 1.028 117 T CB 1.597 70.561 68.868 0.159 0.000 1.091 117 T HN 0.736 nan 8.240 nan 0.000 0.457 118 A N 4.353 127.247 122.820 0.123 0.000 2.366 118 A HA 0.732 5.052 4.320 0.000 0.000 0.249 118 A C -2.182 175.362 177.584 -0.066 0.000 1.084 118 A CA -1.185 50.866 52.037 0.023 0.000 0.794 118 A CB -0.226 18.814 19.000 0.066 0.000 1.034 118 A HN 0.567 nan 8.150 nan 0.000 0.491 119 P HA 0.284 nan 4.420 nan 0.000 0.278 119 P C -0.612 176.603 177.300 -0.140 0.000 1.258 119 P CA -0.369 62.676 63.100 -0.092 0.000 0.811 119 P CB 1.224 32.822 31.700 -0.170 0.000 1.063 120 S N 0.093 115.676 115.700 -0.196 0.000 2.480 120 S HA 0.336 4.806 4.470 0.000 0.000 0.286 120 S C -0.075 174.166 174.600 -0.597 0.000 1.180 120 S CA -0.542 57.407 58.200 -0.418 0.000 1.075 120 S CB 0.482 63.364 63.200 -0.530 0.000 0.996 120 S HN 0.185 nan 8.310 nan 0.000 0.487 121 V N 5.130 124.729 119.914 -0.526 0.000 2.334 121 V HA 0.373 4.493 4.120 0.000 0.000 0.281 121 V C -1.292 174.614 176.094 -0.313 0.000 1.016 121 V CA -0.632 61.450 62.300 -0.364 0.000 0.832 121 V CB 0.138 31.839 31.823 -0.203 0.000 0.999 121 V HN 0.741 nan 8.190 nan 0.000 0.439 122 Y N 6.097 126.409 120.300 0.019 0.000 2.360 122 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 122 Y C -2.218 173.710 175.900 0.047 0.000 1.039 122 Y CA -3.516 54.604 58.100 0.033 0.000 1.109 122 Y CB 1.414 39.896 38.460 0.038 0.000 1.201 122 Y HN 0.433 nan 8.280 nan 0.000 0.458 123 P HA 0.277 nan 4.420 nan 0.000 0.279 123 P C -0.885 176.508 177.300 0.154 0.000 1.239 123 P CA -0.258 62.947 63.100 0.175 0.000 0.789 123 P CB 1.050 32.847 31.700 0.162 0.000 0.933 124 L N 2.112 123.419 121.223 0.140 0.000 2.337 124 L HA 0.611 4.952 4.340 0.000 0.000 0.269 124 L C 0.165 177.048 176.870 0.022 0.000 1.018 124 L CA -0.676 54.216 54.840 0.087 0.000 0.876 124 L CB 1.041 43.158 42.059 0.097 0.000 1.236 124 L HN 0.362 nan 8.230 nan 0.000 0.436 125 A N 5.250 128.088 122.820 0.030 0.000 2.304 125 A HA 0.828 5.148 4.320 0.000 0.000 0.323 125 A C -2.245 175.345 177.584 0.010 0.000 1.195 125 A CA -1.404 50.630 52.037 -0.005 0.000 0.826 125 A CB 0.507 19.602 19.000 0.157 0.000 1.184 125 A HN 0.426 nan 8.150 nan 0.000 0.496 126 P HA 0.058 nan 4.420 nan 0.000 0.266 126 P C -0.006 177.340 177.300 0.076 0.000 1.193 126 P CA 0.013 63.121 63.100 0.013 0.000 0.770 126 P CB 0.334 32.036 31.700 0.005 0.000 0.836 127 V N 3.413 123.359 119.914 0.053 0.000 2.584 127 V HA -0.142 3.978 4.120 0.000 0.000 0.303 127 V C 1.302 177.441 176.094 0.074 0.000 1.035 127 V CA 0.633 62.966 62.300 0.056 0.000 1.172 127 V CB -0.953 30.891 31.823 0.035 0.000 0.896 127 V HN 0.953 nan 8.190 nan 0.000 0.486 128 C N 3.336 122.682 119.300 0.077 0.000 4.265 128 C HA -0.209 4.252 4.460 0.000 0.000 0.287 128 C C 1.770 176.823 174.990 0.106 0.000 1.451 128 C CA 0.595 59.658 59.018 0.074 0.000 1.966 128 C CB -2.469 25.301 27.740 0.051 0.000 1.302 128 C HN 2.020 nan 8.230 nan 0.000 0.794 129 G N 0.157 109.065 108.800 0.179 0.000 2.233 129 G HA2 -0.247 3.713 3.960 0.000 0.000 0.270 129 G HA3 -0.247 3.713 3.960 0.000 0.000 0.270 129 G C -0.189 174.861 174.900 0.250 0.000 1.011 129 G CA 0.780 46.064 45.100 0.305 0.000 0.762 129 G HN 0.723 nan 8.290 nan 0.000 0.511 130 D N -0.633 119.862 120.400 0.159 0.000 2.383 130 D HA 0.708 5.349 4.640 0.000 0.000 0.248 130 D C 0.617 176.989 176.300 0.120 0.000 1.170 130 D CA 0.900 54.968 54.000 0.114 0.000 0.977 130 D CB 1.428 42.270 40.800 0.070 0.000 1.120 130 D HN 0.166 nan 8.370 nan 0.000 0.481 131 T N -1.591 113.016 114.554 0.087 0.000 2.733 131 T HA 0.320 4.670 4.350 0.000 0.000 0.312 131 T C 0.173 174.902 174.700 0.048 0.000 1.590 131 T CA -0.382 61.759 62.100 0.069 0.000 1.005 131 T CB 1.342 70.264 68.868 0.090 0.000 1.528 131 T HN 0.238 nan 8.240 nan 0.000 0.496 132 T N 0.651 115.226 114.554 0.034 0.000 3.205 132 T HA 0.384 4.734 4.350 0.000 0.000 0.238 132 T C 1.275 175.988 174.700 0.023 0.000 0.974 132 T CA 0.712 62.827 62.100 0.026 0.000 1.246 132 T CB -0.661 68.219 68.868 0.019 0.000 1.007 132 T HN 0.774 nan 8.240 nan 0.000 0.414 133 G N 1.498 110.310 108.800 0.019 0.000 2.481 133 G HA2 0.202 4.162 3.960 0.000 0.000 0.251 133 G HA3 0.202 4.162 3.960 0.000 0.000 0.251 133 G C 1.083 175.995 174.900 0.020 0.000 1.492 133 G CA 0.417 45.527 45.100 0.016 0.000 1.060 133 G HN 0.458 nan 8.290 nan 0.000 0.553 134 S N -1.505 114.204 115.700 0.015 0.000 2.631 134 S HA 0.350 4.820 4.470 0.000 0.000 0.217 134 S C 0.663 175.275 174.600 0.019 0.000 0.958 134 S CA 0.019 58.229 58.200 0.017 0.000 0.920 134 S CB 0.048 63.255 63.200 0.012 0.000 0.776 134 S HN 0.322 nan 8.310 nan 0.000 0.517 135 S N 0.315 116.025 115.700 0.016 0.000 2.599 135 S HA 0.769 5.239 4.470 0.000 0.000 0.294 135 S C -1.138 173.469 174.600 0.012 0.000 1.094 135 S CA -0.685 57.520 58.200 0.008 0.000 0.931 135 S CB 2.081 65.274 63.200 -0.011 0.000 1.093 135 S HN 0.283 nan 8.310 nan 0.000 0.488 136 V N 1.612 121.522 119.914 -0.006 0.000 2.841 136 V HA 0.700 4.820 4.120 0.000 0.000 0.310 136 V C -1.118 174.900 176.094 -0.127 0.000 1.090 136 V CA -0.163 62.122 62.300 -0.026 0.000 0.930 136 V CB 2.267 34.128 31.823 0.062 0.000 1.014 136 V HN 0.926 nan 8.190 nan 0.000 0.425 137 T N 7.671 122.135 114.554 -0.151 0.000 2.797 137 T HA 0.684 5.034 4.350 0.000 0.000 0.279 137 T C -0.476 174.049 174.700 -0.292 0.000 0.991 137 T CA -0.249 61.731 62.100 -0.200 0.000 0.979 137 T CB 1.077 69.882 68.868 -0.103 0.000 0.943 137 T HN 0.558 nan 8.240 nan 0.000 0.444 138 L N 1.450 122.436 121.223 -0.395 0.000 2.279 138 L HA 0.960 5.300 4.340 0.000 0.000 0.262 138 L C 0.577 177.299 176.870 -0.246 0.000 1.019 138 L CA -1.084 53.506 54.840 -0.417 0.000 0.823 138 L CB 2.115 43.794 42.059 -0.634 0.000 1.358 138 L HN 0.795 nan 8.230 nan 0.000 0.432 139 G N -0.977 107.810 108.800 -0.023 0.000 2.708 139 G HA2 0.549 4.509 3.960 0.000 0.000 0.289 139 G HA3 0.549 4.509 3.960 0.000 0.000 0.289 139 G C -2.265 172.892 174.900 0.429 0.000 1.416 139 G CA -0.385 44.850 45.100 0.225 0.000 0.829 139 G HN 0.634 nan 8.290 nan 0.000 0.480 140 c N 0.448 119.299 118.600 0.417 0.000 2.551 140 c HA 0.723 5.294 4.570 0.000 0.000 0.332 140 c C -1.167 173.024 174.090 0.168 0.000 1.139 140 c CA -0.724 55.745 56.329 0.232 0.000 1.328 140 c CB 0.355 42.875 42.510 0.016 0.000 1.903 140 c HN 0.832 nan 8.230 nan 0.000 0.459 141 L N 7.121 128.432 121.223 0.146 0.000 2.276 141 L HA 0.683 5.023 4.340 0.000 0.000 0.286 141 L C -0.653 176.268 176.870 0.086 0.000 1.024 141 L CA 0.074 55.005 54.840 0.152 0.000 0.826 141 L CB 1.455 43.644 42.059 0.217 0.000 1.211 141 L HN 0.529 nan 8.230 nan 0.000 0.422 142 V N 5.738 125.697 119.914 0.075 0.000 2.288 142 V HA 0.386 4.506 4.120 0.000 0.000 0.266 142 V C 0.132 176.322 176.094 0.160 0.000 1.048 142 V CA -0.583 61.731 62.300 0.023 0.000 0.842 142 V CB 0.578 32.376 31.823 -0.041 0.000 1.064 142 V HN 0.717 nan 8.190 nan 0.000 0.472 143 K N 3.338 123.790 120.400 0.088 0.000 2.244 143 K HA 0.626 4.946 4.320 0.000 0.000 0.260 143 K C 0.629 177.305 176.600 0.127 0.000 0.951 143 K CA 0.145 56.520 56.287 0.146 0.000 0.826 143 K CB 1.488 34.103 32.500 0.192 0.000 1.108 143 K HN 0.883 nan 8.250 nan 0.000 0.433 144 G N 3.819 112.690 108.800 0.118 0.000 2.368 144 G HA2 -0.255 3.705 3.960 0.000 0.000 0.290 144 G HA3 -0.255 3.705 3.960 0.000 0.000 0.290 144 G C -0.934 174.036 174.900 0.116 0.000 1.098 144 G CA 0.676 45.818 45.100 0.070 0.000 1.073 144 G HN 0.651 nan 8.290 nan 0.000 0.511 145 Y N -1.748 118.573 120.300 0.035 0.000 2.598 145 Y HA 0.896 5.446 4.550 0.000 0.000 0.340 145 Y C -0.572 175.474 175.900 0.242 0.000 1.038 145 Y CA -3.242 54.835 58.100 -0.039 0.000 1.100 145 Y CB 1.641 39.888 38.460 -0.355 0.000 1.281 145 Y HN 0.564 nan 8.280 nan 0.000 0.488 146 F N 3.412 123.508 119.950 0.244 0.000 2.639 146 F HA 0.607 5.134 4.527 0.000 0.000 0.320 146 F C -3.082 172.984 175.800 0.443 0.000 1.128 146 F CA -1.824 56.380 58.000 0.339 0.000 1.037 146 F CB 2.289 41.386 39.000 0.161 0.000 1.288 146 F HN 0.466 nan 8.300 nan 0.000 0.463 147 P HA 0.308 nan 4.420 nan 0.000 0.325 147 P C -1.089 176.190 177.300 -0.035 0.000 1.298 147 P CA -0.292 62.377 63.100 -0.718 0.000 0.771 147 P CB 1.425 32.573 31.700 -0.920 0.000 1.389 148 E N 0.034 120.072 120.200 -0.271 0.000 2.374 148 E HA 0.283 4.633 4.350 0.000 0.000 0.260 148 E C -1.692 174.853 176.600 -0.093 0.000 1.101 148 E CA -1.193 55.110 56.400 -0.161 0.000 0.907 148 E CB 0.024 29.463 29.700 -0.436 0.000 1.014 148 E HN 0.460 nan 8.360 nan 0.000 0.427 149 P HA 0.358 nan 4.420 nan 0.000 0.321 149 P C -1.233 176.066 177.300 -0.002 0.000 1.277 149 P CA -0.533 62.560 63.100 -0.012 0.000 0.839 149 P CB 1.151 32.819 31.700 -0.054 0.000 1.352 150 V N -3.913 115.942 119.914 -0.100 0.000 3.040 150 V HA 0.852 4.972 4.120 0.000 0.000 0.312 150 V C -0.370 175.645 176.094 -0.132 0.000 1.115 150 V CA -0.749 61.444 62.300 -0.178 0.000 0.998 150 V CB 1.123 32.666 31.823 -0.465 0.000 1.042 150 V HN 0.817 nan 8.190 nan 0.000 0.433 151 T N 1.474 115.953 114.554 -0.125 0.000 2.829 151 T HA 0.822 5.172 4.350 0.000 0.000 0.280 151 T C -0.770 173.851 174.700 -0.133 0.000 0.999 151 T CA -0.501 61.536 62.100 -0.104 0.000 0.983 151 T CB 1.668 70.486 68.868 -0.084 0.000 0.968 151 T HN 1.115 nan 8.240 nan 0.000 0.446 161 S N -0.380 115.345 115.700 0.042 0.000 3.587 161 S HA -0.164 4.307 4.470 0.000 0.000 0.337 161 S C 1.309 175.925 174.600 0.026 0.000 1.119 161 S CA 1.744 59.954 58.200 0.016 0.000 0.976 161 S CB -1.442 61.768 63.200 0.016 0.000 0.922 161 S HN 1.133 nan 8.310 nan 0.000 0.503 162 G N -0.231 108.598 108.800 0.049 0.000 2.199 162 G HA2 -0.366 3.594 3.960 0.000 0.000 0.254 162 G HA3 -0.366 3.594 3.960 0.000 0.000 0.254 162 G C 0.997 175.932 174.900 0.057 0.000 0.982 162 G CA 0.999 46.130 45.100 0.052 0.000 0.632 162 G HN 1.698 nan 8.290 nan 0.000 0.529 163 S N -0.621 115.116 115.700 0.061 0.000 2.442 163 S HA 0.244 4.714 4.470 0.000 0.000 0.236 163 S C 1.083 175.713 174.600 0.051 0.000 1.007 163 S CA 0.920 59.150 58.200 0.049 0.000 0.965 163 S CB 0.022 63.251 63.200 0.048 0.000 0.773 163 S HN 0.604 nan 8.310 nan 0.000 0.504 164 L N 2.617 123.889 121.223 0.081 0.000 2.283 164 L HA 0.395 4.735 4.340 0.000 0.000 0.281 164 L C 0.949 177.856 176.870 0.062 0.000 1.033 164 L CA -0.248 54.626 54.840 0.057 0.000 0.848 164 L CB 1.465 43.564 42.059 0.066 0.000 1.226 164 L HN 0.387 nan 8.230 nan 0.000 0.429 165 S N -0.470 115.241 115.700 0.017 0.000 2.564 165 S HA 0.065 4.535 4.470 0.000 0.000 0.231 165 S C 0.861 175.436 174.600 -0.042 0.000 1.067 165 S CA -0.226 57.978 58.200 0.008 0.000 0.908 165 S CB 0.512 63.715 63.200 0.004 0.000 0.809 165 S HN 0.436 nan 8.310 nan 0.000 0.491 166 S N 0.920 116.586 115.700 -0.056 0.000 2.584 166 S HA 0.571 5.041 4.470 0.000 0.000 0.273 166 S C 0.766 175.287 174.600 -0.132 0.000 1.311 166 S CA 0.540 58.687 58.200 -0.087 0.000 1.034 166 S CB -0.073 63.088 63.200 -0.064 0.000 0.939 166 S HN 1.666 nan 8.310 nan 0.000 0.513 170 H N 1.698 120.716 119.070 -0.088 0.000 2.924 170 H HA 0.563 5.119 4.556 0.000 0.000 0.333 170 H C -0.809 174.357 175.328 -0.270 0.000 0.979 170 H CA -0.342 55.557 56.048 -0.248 0.000 1.326 170 H CB 2.323 31.852 29.762 -0.388 0.000 1.600 170 H HN 0.612 nan 8.280 nan 0.000 0.520 171 T N 5.080 119.564 114.554 -0.117 0.000 2.772 171 T HA 0.323 4.673 4.350 0.000 0.000 0.288 171 T C 0.198 174.812 174.700 -0.144 0.000 0.994 171 T CA -0.532 61.551 62.100 -0.029 0.000 0.951 171 T CB 0.139 69.039 68.868 0.054 0.000 0.933 171 T HN 0.155 nan 8.240 nan 0.000 0.447 172 F N 3.530 123.545 119.950 0.109 0.000 2.389 172 F HA 0.378 4.905 4.527 0.000 0.000 0.337 172 F C -1.699 174.148 175.800 0.078 0.000 1.112 172 F CA -2.443 55.605 58.000 0.080 0.000 1.192 172 F CB -0.151 38.891 39.000 0.070 0.000 1.185 172 F HN 0.321 nan 8.300 nan 0.000 0.552 173 P HA 0.094 nan 4.420 nan 0.000 0.265 173 P C -0.776 176.633 177.300 0.181 0.000 1.193 173 P CA -0.121 63.074 63.100 0.158 0.000 0.765 173 P CB 0.427 32.203 31.700 0.127 0.000 0.823 174 A N 3.079 125.994 122.820 0.159 0.000 2.483 174 A HA 0.330 4.650 4.320 0.000 0.000 0.238 174 A C -0.120 177.585 177.584 0.202 0.000 1.070 174 A CA 0.117 52.270 52.037 0.193 0.000 0.770 174 A CB 0.015 19.106 19.000 0.152 0.000 1.008 174 A HN 0.387 nan 8.150 nan 0.000 0.497 175 V N 2.991 123.027 119.914 0.204 0.000 2.604 175 V HA 0.348 4.469 4.120 0.000 0.000 0.305 175 V C -0.232 175.938 176.094 0.126 0.000 1.043 175 V CA -0.648 61.746 62.300 0.157 0.000 0.888 175 V CB 1.546 33.425 31.823 0.093 0.000 0.995 175 V HN 0.863 nan 8.190 nan 0.000 0.429 176 L N 3.781 125.037 121.223 0.055 0.000 2.371 176 L HA 0.634 4.974 4.340 0.000 0.000 0.272 176 L C -0.267 176.537 176.870 -0.110 0.000 1.124 176 L CA 0.584 55.328 54.840 -0.160 0.000 0.816 176 L CB 1.149 43.093 42.059 -0.192 0.000 1.129 176 L HN 0.828 nan 8.230 nan 0.000 0.448 177 Q N 3.646 123.355 119.800 -0.153 0.000 2.371 177 Q HA 0.475 4.816 4.340 0.000 0.000 0.244 177 Q C -0.424 175.512 176.000 -0.107 0.000 0.882 177 Q CA 0.433 56.180 55.803 -0.093 0.000 0.866 177 Q CB 1.192 29.899 28.738 -0.050 0.000 1.399 177 Q HN 0.938 nan 8.270 nan 0.000 0.432 182 L N 0.745 121.823 121.223 -0.242 0.000 2.322 182 L HA 0.508 4.849 4.340 0.000 0.000 0.269 182 L C -0.560 176.102 176.870 -0.346 0.000 1.012 182 L CA -1.003 53.711 54.840 -0.211 0.000 0.815 182 L CB 1.120 43.125 42.059 -0.091 0.000 1.295 182 L HN -0.208 nan 8.230 nan 0.000 0.438 183 Y N -0.328 119.784 120.300 -0.314 0.000 2.335 183 Y HA 0.477 5.027 4.550 0.000 0.000 0.323 183 Y C 0.326 175.925 175.900 -0.502 0.000 1.224 183 Y CA -0.315 57.472 58.100 -0.522 0.000 1.241 183 Y CB 1.846 39.720 38.460 -0.978 0.000 1.235 183 Y HN 0.383 nan 8.280 nan 0.000 0.492 184 T N 4.149 118.698 114.554 -0.008 0.000 2.916 184 T HA 0.606 4.956 4.350 0.000 0.000 0.298 184 T C -1.533 173.307 174.700 0.233 0.000 1.031 184 T CA -0.697 61.490 62.100 0.145 0.000 0.993 184 T CB 1.194 70.121 68.868 0.098 0.000 1.045 184 T HN 0.591 nan 8.240 nan 0.000 0.454 185 L N 2.253 123.658 121.223 0.303 0.000 2.415 185 L HA 0.920 5.260 4.340 0.000 0.000 0.256 185 L C -1.054 175.943 176.870 0.212 0.000 1.010 185 L CA -0.505 54.493 54.840 0.263 0.000 0.826 185 L CB 2.142 44.380 42.059 0.299 0.000 1.405 185 L HN 0.806 nan 8.230 nan 0.000 0.410 186 S N 1.194 117.042 115.700 0.246 0.000 2.595 186 S HA 0.792 5.262 4.470 0.000 0.000 0.281 186 S C -1.025 173.828 174.600 0.421 0.000 1.117 186 S CA -0.633 57.723 58.200 0.260 0.000 0.873 186 S CB 1.812 65.109 63.200 0.161 0.000 1.108 186 S HN 0.751 nan 8.310 nan 0.000 0.477 187 S N 0.536 116.481 115.700 0.408 0.000 2.541 187 S HA 0.741 5.211 4.470 0.000 0.000 0.280 187 S C -0.982 173.944 174.600 0.542 0.000 1.112 187 S CA -0.452 58.037 58.200 0.482 0.000 0.925 187 S CB 1.670 65.123 63.200 0.421 0.000 1.067 187 S HN 1.117 nan 8.310 nan 0.000 0.479 188 S N 2.821 118.775 115.700 0.423 0.000 2.501 188 S HA 0.826 5.296 4.470 0.000 0.000 0.301 188 S C -1.190 173.340 174.600 -0.116 0.000 1.096 188 S CA -0.518 57.802 58.200 0.201 0.000 1.063 188 S CB 1.450 64.832 63.200 0.304 0.000 1.042 188 S HN 1.000 nan 8.310 nan 0.000 0.494 189 V N 4.054 123.691 119.914 -0.461 0.000 2.668 189 V HA 0.670 4.790 4.120 0.000 0.000 0.304 189 V C -0.973 174.835 176.094 -0.477 0.000 1.071 189 V CA -0.159 61.717 62.300 -0.706 0.000 0.894 189 V CB 2.169 33.034 31.823 -1.595 0.000 1.008 189 V HN 1.025 nan 8.190 nan 0.000 0.425 190 T N 6.432 120.795 114.554 -0.318 0.000 2.792 190 T HA 0.721 5.071 4.350 0.000 0.000 0.280 190 T C -0.393 174.199 174.700 -0.180 0.000 0.990 190 T CA -0.248 61.725 62.100 -0.213 0.000 0.960 190 T CB 1.384 70.177 68.868 -0.124 0.000 0.939 190 T HN 1.106 nan 8.240 nan 0.000 0.439 191 V N 0.438 120.267 119.914 -0.142 0.000 3.158 191 V HA 0.879 4.999 4.120 0.000 0.000 0.311 191 V C 0.288 176.367 176.094 -0.024 0.000 1.181 191 V CA -1.285 60.968 62.300 -0.078 0.000 1.054 191 V CB 1.329 33.117 31.823 -0.059 0.000 1.085 191 V HN 0.889 nan 8.190 nan 0.000 0.446 192 T N -0.566 113.990 114.554 0.003 0.000 2.898 192 T HA 0.244 4.594 4.350 0.000 0.000 0.301 192 T C 1.319 176.054 174.700 0.057 0.000 1.049 192 T CA 0.333 62.445 62.100 0.021 0.000 1.095 192 T CB 0.925 69.805 68.868 0.019 0.000 0.976 192 T HN 1.654 nan 8.240 nan 0.000 0.539 193 S N 1.176 116.913 115.700 0.061 0.000 2.469 193 S HA -0.033 4.437 4.470 0.000 0.000 0.238 193 S C 1.229 175.878 174.600 0.082 0.000 0.998 193 S CA 0.279 58.536 58.200 0.094 0.000 0.957 193 S CB -0.875 62.369 63.200 0.072 0.000 0.764 193 S HN 1.040 nan 8.310 nan 0.000 0.514 197 W N 4.509 125.803 121.300 -0.011 0.000 2.819 197 W HA 0.661 5.321 4.660 0.000 0.000 0.337 197 W C -2.872 173.645 176.519 -0.003 0.000 1.077 197 W CA -1.941 55.402 57.345 -0.005 0.000 1.226 197 W CB 1.607 31.060 29.460 -0.013 0.000 1.419 197 W HN -0.129 nan 8.180 nan 0.000 0.502 201 Q N 1.897 121.691 119.800 -0.009 0.000 2.241 201 Q HA 0.640 4.980 4.340 0.000 0.000 0.262 201 Q C -0.635 175.429 176.000 0.106 0.000 1.014 201 Q CA -0.435 55.396 55.803 0.047 0.000 0.885 201 Q CB 1.851 30.633 28.738 0.074 0.000 1.311 201 Q HN 0.501 nan 8.270 nan 0.000 0.461 202 S N 0.729 116.501 115.700 0.120 0.000 2.562 202 S HA 0.516 4.986 4.470 0.000 0.000 0.275 202 S C -0.233 174.511 174.600 0.240 0.000 1.281 202 S CA -0.595 57.714 58.200 0.182 0.000 1.045 202 S CB 0.549 63.824 63.200 0.125 0.000 0.962 202 S HN 0.416 nan 8.310 nan 0.000 0.503 203 I N 2.887 123.653 120.570 0.326 0.000 2.436 203 I HA 0.443 4.613 4.170 0.000 0.000 0.289 203 I C 0.197 176.500 176.117 0.311 0.000 1.010 203 I CA -0.162 61.313 61.300 0.291 0.000 1.098 203 I CB 1.280 39.397 38.000 0.195 0.000 1.266 203 I HN 0.772 nan 8.210 nan 0.000 0.434 207 N N 3.678 122.161 118.700 -0.362 0.000 2.444 207 N HA 0.668 5.408 4.740 0.000 0.000 0.262 207 N C -0.983 174.387 175.510 -0.234 0.000 0.974 207 N CA -0.543 52.375 53.050 -0.219 0.000 0.933 207 N CB 1.843 40.242 38.487 -0.146 0.000 1.137 207 N HN 0.452 nan 8.380 nan 0.000 0.498 208 V N 1.041 120.840 119.914 -0.192 0.000 2.483 208 V HA 0.802 4.922 4.120 0.000 0.000 0.297 208 V C -0.389 175.624 176.094 -0.135 0.000 1.027 208 V CA -0.862 61.326 62.300 -0.187 0.000 0.855 208 V CB 1.343 33.039 31.823 -0.213 0.000 0.995 208 V HN 0.783 nan 8.190 nan 0.000 0.424 209 A N 2.941 125.689 122.820 -0.121 0.000 2.342 209 A HA 0.728 5.048 4.320 0.000 0.000 0.323 209 A C -0.625 176.932 177.584 -0.045 0.000 1.125 209 A CA -0.499 51.492 52.037 -0.076 0.000 0.785 209 A CB 0.897 19.854 19.000 -0.072 0.000 1.221 209 A HN 0.989 nan 8.150 nan 0.000 0.463 210 H N 4.167 123.155 119.070 -0.138 0.000 2.675 210 H HA 0.268 4.824 4.556 0.000 0.000 0.258 210 H C -2.257 173.025 175.328 -0.077 0.000 1.271 210 H CA -1.839 54.128 56.048 -0.136 0.000 1.462 210 H CB 1.379 31.062 29.762 -0.133 0.000 1.467 210 H HN 0.379 nan 8.280 nan 0.000 0.501 211 P HA -0.241 nan 4.420 nan 0.000 0.217 211 P C 1.500 178.639 177.300 -0.270 0.000 1.162 211 P CA 2.382 65.359 63.100 -0.205 0.000 0.901 211 P CB 0.152 31.754 31.700 -0.164 0.000 0.793 212 A N -0.390 122.151 122.820 -0.465 0.000 1.997 212 A HA -0.233 4.087 4.320 0.000 0.000 0.221 212 A C 2.114 179.577 177.584 -0.201 0.000 1.172 212 A CA 2.565 54.387 52.037 -0.357 0.000 0.645 212 A CB -1.423 17.318 19.000 -0.431 0.000 0.813 212 A HN 0.403 nan 8.150 nan 0.000 0.454 213 S N -3.069 112.520 115.700 -0.185 0.000 2.578 213 S HA 0.333 4.803 4.470 0.000 0.000 0.231 213 S C 0.576 175.188 174.600 0.019 0.000 0.994 213 S CA 0.790 59.013 58.200 0.039 0.000 0.956 213 S CB -0.097 63.249 63.200 0.244 0.000 0.870 213 S HN 0.801 nan 8.310 nan 0.000 0.494 214 S N 1.424 117.103 115.700 -0.035 0.000 3.521 214 S HA -0.143 4.327 4.470 0.000 0.000 0.328 214 S C 0.400 174.998 174.600 -0.004 0.000 1.165 214 S CA 1.073 59.259 58.200 -0.024 0.000 0.941 214 S CB -2.543 60.648 63.200 -0.014 0.000 0.951 214 S HN 1.119 nan 8.310 nan 0.000 0.539 215 T N -0.770 113.794 114.554 0.017 0.000 2.902 215 T HA 0.699 5.049 4.350 0.000 0.000 0.283 215 T C -0.641 174.055 174.700 -0.007 0.000 1.009 215 T CA -0.791 61.319 62.100 0.016 0.000 1.051 215 T CB 2.320 71.212 68.868 0.039 0.000 0.999 215 T HN 0.282 nan 8.240 nan 0.000 0.474 216 K N 2.014 122.401 120.400 -0.022 0.000 2.565 216 K HA 0.581 4.901 4.320 0.000 0.000 0.249 216 K C -2.060 174.513 176.600 -0.045 0.000 0.958 216 K CA -0.735 55.528 56.287 -0.040 0.000 0.806 216 K CB 2.070 34.548 32.500 -0.037 0.000 1.194 216 K HN 0.596 nan 8.250 nan 0.000 0.434 217 V N 2.979 122.853 119.914 -0.066 0.000 2.789 217 V HA 0.407 4.528 4.120 0.000 0.000 0.311 217 V C -1.106 174.939 176.094 -0.081 0.000 1.073 217 V CA -0.924 61.336 62.300 -0.067 0.000 0.921 217 V CB 2.189 33.965 31.823 -0.078 0.000 1.009 217 V HN 0.769 nan 8.190 nan 0.000 0.426 218 D N 3.109 123.474 120.400 -0.059 0.000 2.391 218 D HA 0.497 5.137 4.640 0.000 0.000 0.245 218 D C -0.693 175.586 176.300 -0.036 0.000 1.069 218 D CA -0.594 53.372 54.000 -0.058 0.000 0.831 218 D CB 2.617 43.398 40.800 -0.031 0.000 1.204 218 D HN 0.391 nan 8.370 nan 0.000 0.503 219 K N 1.911 122.285 120.400 -0.044 0.000 2.502 219 K HA 0.220 4.540 4.320 0.000 0.000 0.254 219 K C -0.739 175.893 176.600 0.052 0.000 0.947 219 K CA -0.706 55.583 56.287 0.002 0.000 0.834 219 K CB 1.209 33.703 32.500 -0.011 0.000 1.112 219 K HN 0.138 nan 8.250 nan 0.000 0.427 220 K N 5.016 125.468 120.400 0.087 0.000 2.298 220 K HA 0.230 4.550 4.320 0.000 0.000 0.280 220 K C -0.329 176.383 176.600 0.187 0.000 1.032 220 K CA -0.562 55.810 56.287 0.141 0.000 0.958 220 K CB 0.506 33.081 32.500 0.125 0.000 0.978 220 K HN 0.548 nan 8.250 nan 0.000 0.472 221 I N 5.041 125.767 120.570 0.261 0.000 2.291 221 I HA 0.146 4.316 4.170 0.000 0.000 0.292 221 I C 0.177 176.565 176.117 0.452 0.000 1.064 221 I CA -0.088 61.388 61.300 0.292 0.000 1.269 221 I CB 0.609 38.725 38.000 0.193 0.000 1.418 221 I HN 0.580 nan 8.210 nan 0.000 0.485 222 E N 8.222 128.630 120.200 0.347 0.000 2.191 222 E HA 0.427 4.777 4.350 0.000 0.000 0.278 222 E C -2.279 174.534 176.600 0.355 0.000 0.972 222 E CA -1.700 54.882 56.400 0.303 0.000 0.804 222 E CB 1.688 31.487 29.700 0.164 0.000 1.110 222 E HN 0.318 nan 8.360 nan 0.000 0.394 223 P HA 0.271 nan 4.420 nan 0.000 0.279 223 P C -0.585 176.773 177.300 0.097 0.000 1.239 223 P CA -0.209 62.981 63.100 0.150 0.000 0.789 223 P CB 1.265 32.805 31.700 -0.266 0.000 0.933 224 R N 0.715 121.285 120.500 0.116 0.000 2.799 224 R HA 0.744 5.084 4.340 0.000 0.000 0.270 224 R C 0.011 176.345 176.300 0.056 0.000 1.010 224 R CA -0.834 55.309 56.100 0.073 0.000 0.916 224 R CB 2.243 32.592 30.300 0.081 0.000 1.228 224 R HN 0.588 nan 8.270 nan 0.000 0.469 225 G N 0.877 109.699 108.800 0.037 0.000 2.644 225 G HA2 0.608 4.568 3.960 0.000 0.000 0.307 225 G HA3 0.608 4.568 3.960 0.000 0.000 0.307 225 G C -1.870 173.045 174.900 0.026 0.000 1.250 225 G CA -0.909 44.208 45.100 0.028 0.000 0.996 225 G HN 0.498 nan 8.290 nan 0.000 0.489 226 P HA 0.000 nan 4.420 nan 0.000 0.216 226 P CA 0.000 63.110 63.100 0.017 0.000 0.800 226 P CB 0.000 31.708 31.700 0.013 0.000 0.726