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 1ry5_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.313 176.300 0.022 0.000 2.045 11 D CA 0.000 54.007 54.000 0.012 0.000 0.868 11 D CB 0.000 40.809 40.800 0.015 0.000 0.688 12 L N 3.275 124.511 121.223 0.021 0.000 2.042 12 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 12 L C 1.937 178.830 176.870 0.038 0.000 1.076 12 L CA 2.675 57.531 54.840 0.026 0.000 0.749 12 L CB -1.252 40.818 42.059 0.017 0.000 0.893 12 L HN 0.677 nan 8.230 nan 0.000 0.432 13 A N -1.176 121.664 122.820 0.035 0.000 1.902 13 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 13 A C 2.420 180.048 177.584 0.073 0.000 1.181 13 A CA 1.830 53.893 52.037 0.043 0.000 0.623 13 A CB -0.616 18.403 19.000 0.032 0.000 0.818 13 A HN 0.528 nan 8.150 nan 0.000 0.443 14 S N -0.435 115.307 115.700 0.071 0.000 2.368 14 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 14 S C 1.880 176.565 174.600 0.142 0.000 1.030 14 S CA 1.496 59.754 58.200 0.096 0.000 0.999 14 S CB -0.460 62.771 63.200 0.052 0.000 0.844 14 S HN 0.532 nan 8.310 nan 0.000 0.459 15 L N 1.966 123.254 121.223 0.109 0.000 2.046 15 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 15 L C 2.306 179.292 176.870 0.192 0.000 1.077 15 L CA 1.903 56.830 54.840 0.145 0.000 0.747 15 L CB -1.086 41.026 42.059 0.089 0.000 0.896 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 A N -0.411 122.490 122.820 0.136 0.000 1.858 16 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 16 A C 2.295 179.984 177.584 0.174 0.000 1.190 16 A CA 2.098 54.208 52.037 0.121 0.000 0.617 16 A CB -1.003 18.034 19.000 0.062 0.000 0.827 16 A HN 0.480 nan 8.150 nan 0.000 0.443 17 I N -1.909 118.775 120.570 0.190 0.000 2.252 17 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 17 I C 2.209 178.574 176.117 0.413 0.000 1.102 17 I CA 1.457 62.906 61.300 0.248 0.000 1.385 17 I CB -0.505 37.643 38.000 0.246 0.000 1.064 17 I HN 0.489 nan 8.210 nan 0.000 0.414 18 Y N 0.198 120.660 120.300 0.270 0.000 2.181 18 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 18 Y C 2.859 178.915 175.900 0.259 0.000 1.146 18 Y CA 2.005 60.270 58.100 0.276 0.000 1.164 18 Y CB -0.765 37.792 38.460 0.161 0.000 0.982 18 Y HN 0.263 nan 8.280 nan 0.000 0.515 19 S N -0.453 115.388 115.700 0.234 0.000 2.368 19 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 19 S C 2.033 176.695 174.600 0.104 0.000 1.030 19 S CA 1.383 59.654 58.200 0.119 0.000 0.999 19 S CB -0.988 62.303 63.200 0.152 0.000 0.844 19 S HN 0.562 nan 8.310 nan 0.000 0.459 20 F N 0.659 120.623 119.950 0.022 0.000 2.134 20 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 20 F C 1.671 177.468 175.800 -0.006 0.000 1.097 20 F CA 1.651 59.640 58.000 -0.019 0.000 1.264 20 F CB -0.629 38.266 39.000 -0.176 0.000 1.001 20 F HN 0.320 nan 8.300 nan 0.000 0.479 21 W N 0.163 121.480 121.300 0.029 0.000 2.374 21 W HA -0.205 4.455 4.660 -0.000 0.000 0.288 21 W C 2.256 178.651 176.519 -0.207 0.000 1.218 21 W CA 0.453 57.743 57.345 -0.091 0.000 1.245 21 W CB -0.267 29.180 29.460 -0.022 0.000 1.126 21 W HN -0.018 nan 8.180 nan 0.000 0.545 22 I N -0.660 119.899 120.570 -0.017 0.000 2.202 22 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 22 I C 2.230 178.301 176.117 -0.077 0.000 1.091 22 I CA 1.432 62.680 61.300 -0.086 0.000 1.368 22 I CB -1.855 36.064 38.000 -0.135 0.000 1.058 22 I HN 0.016 nan 8.210 nan 0.000 0.410 23 F N 1.853 121.664 119.950 -0.232 0.000 2.095 23 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 23 F C 2.344 177.962 175.800 -0.303 0.000 1.104 23 F CA 1.506 59.347 58.000 -0.265 0.000 1.232 23 F CB -0.572 38.230 39.000 -0.330 0.000 0.987 23 F HN -0.002 nan 8.300 nan 0.000 0.475 24 L N 0.949 121.759 121.223 -0.689 0.000 2.046 24 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 24 L C 2.483 179.158 176.870 -0.324 0.000 1.077 24 L CA 2.065 56.511 54.840 -0.657 0.000 0.747 24 L CB -1.451 40.284 42.059 -0.540 0.000 0.896 24 L HN 0.220 nan 8.230 nan 0.000 0.432 25 A N -0.727 122.000 122.820 -0.154 0.000 1.902 25 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 25 A C 2.337 179.893 177.584 -0.047 0.000 1.181 25 A CA 1.527 53.540 52.037 -0.039 0.000 0.623 25 A CB -1.513 17.480 19.000 -0.012 0.000 0.818 25 A HN 0.515 nan 8.150 nan 0.000 0.443 26 G N -0.350 108.369 108.800 -0.135 0.000 2.408 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 26 G C 1.486 176.351 174.900 -0.058 0.000 1.150 26 G CA 1.137 46.192 45.100 -0.075 0.000 0.776 26 G HN 0.484 nan 8.290 nan 0.000 0.542 27 L N 0.715 121.743 121.223 -0.325 0.000 2.046 27 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 27 L C 2.639 179.496 176.870 -0.021 0.000 1.077 27 L CA 1.348 56.029 54.840 -0.266 0.000 0.747 27 L CB -0.337 41.344 42.059 -0.630 0.000 0.896 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 I N -1.639 118.904 120.570 -0.044 0.000 2.286 28 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 28 I C 2.365 178.521 176.117 0.066 0.000 1.115 28 I CA 1.467 62.773 61.300 0.009 0.000 1.392 28 I CB -0.435 37.588 38.000 0.039 0.000 1.065 28 I HN 0.360 nan 8.210 nan 0.000 0.418 29 Y N 0.965 121.301 120.300 0.060 0.000 2.128 29 Y HA -0.380 4.170 4.550 -0.000 0.000 0.284 29 Y C 2.617 178.560 175.900 0.072 0.000 1.154 29 Y CA 1.915 60.114 58.100 0.164 0.000 1.149 29 Y CB -0.745 37.806 38.460 0.152 0.000 0.976 29 Y HN 0.240 nan 8.280 nan 0.000 0.505 30 Y N 0.225 120.521 120.300 -0.005 0.000 2.097 30 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 30 Y C 2.082 177.877 175.900 -0.174 0.000 1.152 30 Y CA 2.099 60.137 58.100 -0.102 0.000 1.136 30 Y CB -0.802 37.637 38.460 -0.034 0.000 0.975 30 Y HN 0.171 nan 8.280 nan 0.000 0.498 31 L N 0.043 121.059 121.223 -0.346 0.000 2.042 31 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 31 L C 2.626 179.227 176.870 -0.448 0.000 1.076 31 L CA 1.810 56.386 54.840 -0.440 0.000 0.749 31 L CB -0.701 41.247 42.059 -0.184 0.000 0.893 31 L HN 0.271 nan 8.230 nan 0.000 0.432 32 Q N 0.181 119.703 119.800 -0.463 0.000 2.084 32 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 32 Q C 2.193 177.818 176.000 -0.625 0.000 0.978 32 Q CA 2.535 57.963 55.803 -0.625 0.000 0.844 32 Q CB -0.464 27.630 28.738 -1.073 0.000 0.898 32 Q HN 0.603 nan 8.270 nan 0.000 0.426 33 T N -1.881 112.315 114.554 -0.598 0.000 2.821 33 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 33 T C 1.515 175.967 174.700 -0.412 0.000 1.046 33 T CA 1.095 62.902 62.100 -0.490 0.000 1.139 33 T CB -0.262 68.332 68.868 -0.456 0.000 0.871 33 T HN 0.174 nan 8.240 nan 0.000 0.454 34 E N 1.847 121.764 120.200 -0.471 0.000 2.153 34 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 34 E C 1.697 178.132 176.600 -0.275 0.000 0.988 34 E CA 0.669 56.835 56.400 -0.390 0.000 0.811 34 E CB -0.385 28.987 29.700 -0.547 0.000 0.746 34 E HN 0.607 nan 8.360 nan 0.000 0.466 35 N N 0.017 118.535 118.700 -0.302 0.000 2.434 35 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 35 N C 0.733 176.117 175.510 -0.209 0.000 1.183 35 N CA 0.191 53.113 53.050 -0.213 0.000 0.849 35 N CB 0.188 38.554 38.487 -0.202 0.000 0.992 35 N HN 0.195 nan 8.380 nan 0.000 0.460 36 M N -0.578 118.838 119.600 -0.305 0.000 2.484 36 M HA 0.195 4.675 4.480 -0.000 0.000 0.307 36 M C 1.086 177.298 176.300 -0.147 0.000 1.149 36 M CA -0.054 54.987 55.300 -0.432 0.000 0.972 36 M CB 0.557 32.663 32.600 -0.822 0.000 1.400 36 M HN -0.104 nan 8.290 nan 0.000 0.508 37 R N 0.696 121.153 120.500 -0.072 0.000 2.323 37 R HA 0.085 4.425 4.340 -0.000 0.000 0.198 37 R C -0.131 176.204 176.300 0.059 0.000 0.988 37 R CA 0.695 56.794 56.100 -0.001 0.000 1.041 37 R CB 0.241 30.547 30.300 0.011 0.000 0.926 37 R HN 0.309 nan 8.270 nan 0.000 0.476 38 E N -0.890 119.366 120.200 0.093 0.000 2.314 38 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 38 E C 0.113 176.807 176.600 0.156 0.000 0.884 38 E CA -0.185 56.273 56.400 0.097 0.000 0.753 38 E CB 2.038 31.771 29.700 0.055 0.000 1.213 38 E HN 0.133 nan 8.360 nan 0.000 0.432 39 G N 1.602 110.448 108.800 0.076 0.000 2.234 39 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 39 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 39 G C -0.304 174.519 174.900 -0.128 0.000 0.987 39 G CA 0.480 45.565 45.100 -0.026 0.000 0.625 39 G HN 0.389 nan 8.290 nan 0.000 0.532 40 Y N 0.802 121.089 120.300 -0.021 0.000 2.528 40 Y HA 0.609 5.159 4.550 -0.000 0.000 0.335 40 Y C -1.843 174.051 175.900 -0.010 0.000 1.093 40 Y CA -2.426 55.665 58.100 -0.015 0.000 1.134 40 Y CB 1.098 39.548 38.460 -0.017 0.000 1.253 40 Y HN -0.052 nan 8.280 nan 0.000 0.478 41 P HA 0.120 nan 4.420 nan 0.000 0.269 41 P C -0.673 176.611 177.300 -0.025 0.000 1.215 41 P CA -0.262 62.914 63.100 0.126 0.000 0.780 41 P CB 0.535 32.282 31.700 0.080 0.000 0.898 42 L N 1.579 122.762 121.223 -0.067 0.000 2.467 42 L HA 0.150 4.490 4.340 -0.000 0.000 0.270 42 L C 1.011 177.834 176.870 -0.079 0.000 1.205 42 L CA 0.475 55.216 54.840 -0.164 0.000 0.828 42 L CB -0.070 41.910 42.059 -0.131 0.000 1.101 42 L HN 0.421 nan 8.230 nan 0.000 0.479 43 E N 1.133 121.280 120.200 -0.090 0.000 2.359 43 E HA 0.378 4.728 4.350 -0.000 0.000 0.266 43 E C -1.078 175.494 176.600 -0.048 0.000 0.920 43 E CA -1.031 55.334 56.400 -0.058 0.000 0.788 43 E CB 1.504 31.166 29.700 -0.064 0.000 1.279 43 E HN 0.484 nan 8.360 nan 0.000 0.438 44 N N 0.975 119.657 118.700 -0.031 0.000 2.408 44 N HA 0.034 4.774 4.740 -0.000 0.000 0.260 44 N C 0.546 176.039 175.510 -0.029 0.000 1.242 44 N CA -0.003 53.036 53.050 -0.017 0.000 0.959 44 N CB 0.610 39.094 38.487 -0.004 0.000 1.201 44 N HN 0.511 nan 8.380 nan 0.000 0.511 45 E N -0.019 120.175 120.200 -0.010 0.000 2.333 45 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 45 E C 0.168 176.732 176.600 -0.060 0.000 1.007 45 E CA 0.902 57.280 56.400 -0.036 0.000 0.845 45 E CB -0.059 29.679 29.700 0.064 0.000 0.766 45 E HN 0.532 nan 8.360 nan 0.000 0.507 46 D N -0.753 119.630 120.400 -0.028 0.000 2.339 46 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 46 D C 1.321 177.597 176.300 -0.040 0.000 1.050 46 D CA 0.648 54.630 54.000 -0.029 0.000 0.856 46 D CB 0.343 41.137 40.800 -0.009 0.000 0.922 46 D HN 0.177 nan 8.370 nan 0.000 0.518 47 G N 0.130 108.901 108.800 -0.049 0.000 2.195 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 47 G C 0.537 175.417 174.900 -0.034 0.000 0.984 47 G CA 0.481 45.552 45.100 -0.049 0.000 0.633 47 G HN 0.793 nan 8.290 nan 0.000 0.525 48 T N -0.462 114.078 114.554 -0.024 0.000 2.882 48 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 48 T C -2.453 172.239 174.700 -0.014 0.000 1.014 48 T CA -1.489 60.602 62.100 -0.015 0.000 1.049 48 T CB 1.995 70.859 68.868 -0.008 0.000 1.001 48 T HN 0.054 nan 8.240 nan 0.000 0.525 49 P HA 0.308 nan 4.420 nan 0.000 0.264 49 P C -0.509 176.791 177.300 -0.000 0.000 1.193 49 P CA -0.128 62.971 63.100 -0.003 0.000 0.763 49 P CB 0.127 31.831 31.700 0.007 0.000 0.810 50 A N 3.576 126.395 122.820 -0.002 0.000 2.351 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 50 A C 1.575 179.167 177.584 0.014 0.000 1.087 50 A CA 0.326 52.365 52.037 0.003 0.000 0.798 50 A CB 0.016 19.014 19.000 -0.004 0.000 1.033 50 A HN 0.564 nan 8.150 nan 0.000 0.488 51 A N 1.637 124.466 122.820 0.014 0.000 1.873 51 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 51 A C 1.198 178.796 177.584 0.024 0.000 1.186 51 A CA 1.727 53.774 52.037 0.017 0.000 0.616 51 A CB -0.544 18.464 19.000 0.014 0.000 0.823 51 A HN 0.861 nan 8.150 nan 0.000 0.442 52 N N 0.113 118.828 118.700 0.026 0.000 2.439 52 N HA 0.230 4.970 4.740 -0.000 0.000 0.249 52 N C 0.325 175.867 175.510 0.054 0.000 1.003 52 N CA -0.181 52.890 53.050 0.035 0.000 0.942 52 N CB 0.850 39.355 38.487 0.030 0.000 1.115 52 N HN 0.153 nan 8.380 nan 0.000 0.505 53 Q N 2.282 122.124 119.800 0.071 0.000 2.356 53 Q HA 0.276 4.616 4.340 -0.000 0.000 0.205 53 Q C 0.513 176.603 176.000 0.150 0.000 0.901 53 Q CA 0.346 56.219 55.803 0.117 0.000 0.938 53 Q CB 0.284 29.091 28.738 0.115 0.000 1.081 53 Q HN 0.861 nan 8.270 nan 0.000 0.517 54 G N 1.964 110.827 108.800 0.105 0.000 2.661 54 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.685 54 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.685 54 G C -2.030 172.901 174.900 0.051 0.000 1.298 54 G CA -0.271 44.895 45.100 0.110 0.000 0.855 54 G HN 0.055 nan 8.290 nan 0.000 0.560 55 P HA 0.157 nan 4.420 nan 0.000 0.233 55 P C 0.331 177.480 177.300 -0.252 0.000 1.167 55 P CA 0.673 63.656 63.100 -0.196 0.000 0.770 55 P CB 0.081 31.578 31.700 -0.339 0.000 0.837 56 F N 3.364 123.326 119.950 0.020 0.000 2.404 56 F HA 0.377 4.904 4.527 -0.000 0.000 0.345 56 F C -1.505 174.251 175.800 -0.073 0.000 1.110 56 F CA -2.522 55.454 58.000 -0.041 0.000 1.130 56 F CB 0.347 39.248 39.000 -0.166 0.000 1.129 56 F HN -0.084 nan 8.300 nan 0.000 0.500 57 P HA 0.324 nan 4.420 nan 0.000 0.285 57 P C -0.807 176.473 177.300 -0.034 0.000 1.269 57 P CA -0.545 62.580 63.100 0.042 0.000 0.844 57 P CB 1.528 33.273 31.700 0.074 0.000 1.094 58 L N 2.657 123.860 121.223 -0.034 0.000 2.456 58 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 58 L C -1.318 175.516 176.870 -0.059 0.000 1.189 58 L CA -1.490 53.309 54.840 -0.070 0.000 0.846 58 L CB -0.202 41.843 42.059 -0.023 0.000 1.111 58 L HN 0.340 nan 8.230 nan 0.000 0.475 59 P HA 0.097 nan 4.420 nan 0.000 0.276 59 P C -0.983 176.298 177.300 -0.031 0.000 1.252 59 P CA -0.717 62.345 63.100 -0.064 0.000 0.802 59 P CB 0.871 32.508 31.700 -0.104 0.000 1.035 60 K N 1.476 121.868 120.400 -0.013 0.000 2.382 60 K HA 0.185 4.505 4.320 -0.000 0.000 0.275 60 K C -2.059 174.528 176.600 -0.022 0.000 1.009 60 K CA -1.276 55.006 56.287 -0.008 0.000 0.970 60 K CB -0.511 31.989 32.500 0.001 0.000 0.934 60 K HN 0.284 nan 8.250 nan 0.000 0.479 61 P HA -0.037 nan 4.420 nan 0.000 0.267 61 P C -1.430 175.837 177.300 -0.056 0.000 1.200 61 P CA 0.199 63.282 63.100 -0.027 0.000 0.772 61 P CB 0.472 32.164 31.700 -0.013 0.000 0.855 62 K N 0.019 120.365 120.400 -0.090 0.000 2.385 62 K HA 0.743 5.063 4.320 -0.000 0.000 0.248 62 K C -1.197 175.278 176.600 -0.208 0.000 0.955 62 K CA -0.735 55.445 56.287 -0.180 0.000 0.816 62 K CB 1.413 33.747 32.500 -0.277 0.000 1.250 62 K HN 0.152 nan 8.250 nan 0.000 0.434 63 T N 2.269 116.676 114.554 -0.244 0.000 2.812 63 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 63 T C -1.164 173.399 174.700 -0.227 0.000 0.990 63 T CA -0.522 61.484 62.100 -0.157 0.000 0.960 63 T CB 0.196 69.029 68.868 -0.059 0.000 0.948 63 T HN 0.358 nan 8.240 nan 0.000 0.438 64 F N 2.487 122.436 119.950 -0.002 0.000 2.408 64 F HA 0.514 5.041 4.527 -0.000 0.000 0.344 64 F C 0.580 176.376 175.800 -0.007 0.000 1.112 64 F CA -1.100 56.897 58.000 -0.004 0.000 1.096 64 F CB 0.754 39.752 39.000 -0.003 0.000 1.129 64 F HN 0.358 nan 8.300 nan 0.000 0.486 65 I N 5.272 125.937 120.570 0.158 0.000 2.297 65 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 65 I C -0.416 175.742 176.117 0.068 0.000 1.033 65 I CA -0.343 61.006 61.300 0.081 0.000 1.253 65 I CB 0.537 38.557 38.000 0.034 0.000 1.396 65 I HN 0.347 nan 8.210 nan 0.000 0.476 66 L N 8.130 129.382 121.223 0.049 0.000 2.371 66 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 66 L C -2.096 174.750 176.870 -0.040 0.000 1.124 66 L CA -1.784 53.064 54.840 0.013 0.000 0.816 66 L CB 0.084 42.157 42.059 0.024 0.000 1.129 66 L HN 0.304 nan 8.230 nan 0.000 0.448 67 P HA 0.113 nan 4.420 nan 0.000 0.274 67 P C -0.559 176.589 177.300 -0.255 0.000 1.256 67 P CA -0.245 62.664 63.100 -0.319 0.000 0.795 67 P CB 0.248 31.616 31.700 -0.553 0.000 1.038 68 H N -0.314 118.750 119.070 -0.010 0.000 2.741 68 H HA -0.197 4.359 4.556 -0.000 0.000 0.305 68 H C 1.186 176.510 175.328 -0.006 0.000 1.169 68 H CA 1.122 57.161 56.048 -0.014 0.000 1.144 68 H CB -2.216 27.532 29.762 -0.023 0.000 1.397 68 H HN 0.920 nan 8.280 nan 0.000 0.409 69 G N 0.087 108.915 108.800 0.047 0.000 2.166 69 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.260 69 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.260 69 G C 1.308 176.234 174.900 0.042 0.000 0.986 69 G CA 0.566 45.689 45.100 0.039 0.000 0.683 69 G HN 0.456 nan 8.290 nan 0.000 0.527 70 R N 0.397 120.927 120.500 0.049 0.000 2.316 70 R HA 0.259 4.599 4.340 -0.000 0.000 0.202 70 R C 1.945 178.266 176.300 0.035 0.000 1.029 70 R CA 1.529 57.657 56.100 0.046 0.000 1.018 70 R CB -0.794 29.540 30.300 0.055 0.000 0.888 70 R HN 1.673 nan 8.270 nan 0.000 0.471 71 G N 0.018 108.836 108.800 0.029 0.000 2.475 71 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 71 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 71 G C -0.204 174.719 174.900 0.039 0.000 1.201 71 G CA -0.081 45.038 45.100 0.030 0.000 0.962 71 G HN 0.415 nan 8.290 nan 0.000 0.586 72 T N -2.178 112.405 114.554 0.048 0.000 2.838 72 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 72 T C -0.826 173.927 174.700 0.088 0.000 1.113 72 T CA -0.143 62.000 62.100 0.073 0.000 1.008 72 T CB 2.217 71.121 68.868 0.060 0.000 1.259 72 T HN 1.751 nan 8.240 nan 0.000 0.520 73 L N 0.991 122.299 121.223 0.143 0.000 2.470 73 L HA 0.614 4.954 4.340 -0.000 0.000 0.268 73 L C -1.372 175.614 176.870 0.193 0.000 0.964 73 L CA -0.437 54.499 54.840 0.160 0.000 0.839 73 L CB 2.146 44.310 42.059 0.176 0.000 1.276 73 L HN 0.982 nan 8.230 nan 0.000 0.403 74 T N 4.299 118.925 114.554 0.119 0.000 2.792 74 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 74 T C -0.580 174.171 174.700 0.084 0.000 0.990 74 T CA -0.414 61.734 62.100 0.080 0.000 0.960 74 T CB 1.713 70.604 68.868 0.038 0.000 0.939 74 T HN 0.461 nan 8.240 nan 0.000 0.439 75 V N 1.815 121.778 119.914 0.081 0.000 2.888 75 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 75 V C -3.119 172.994 176.094 0.031 0.000 1.114 75 V CA -3.189 59.156 62.300 0.074 0.000 0.940 75 V CB 1.775 33.672 31.823 0.125 0.000 1.021 75 V HN 0.485 nan 8.190 nan 0.000 0.426 76 P HA 0.580 nan 4.420 nan 0.000 0.272 76 P C 0.105 177.427 177.300 0.036 0.000 1.240 76 P CA 0.440 63.561 63.100 0.035 0.000 0.791 76 P CB 0.872 32.587 31.700 0.026 0.000 0.978 77 G N 0.071 108.896 108.800 0.041 0.000 2.660 77 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 77 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 77 G C -3.147 171.772 174.900 0.032 0.000 1.432 77 G CA -1.244 43.877 45.100 0.035 0.000 0.807 77 G HN 0.200 nan 8.290 nan 0.000 0.485 78 P HA 0.144 nan 4.420 nan 0.000 0.258 78 P C -0.461 176.850 177.300 0.017 0.000 1.172 78 P CA 0.444 63.556 63.100 0.019 0.000 0.762 78 P CB 0.508 32.218 31.700 0.016 0.000 0.764 79 E N 1.879 122.086 120.200 0.012 0.000 2.216 79 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 79 E C -0.202 176.393 176.600 -0.008 0.000 0.997 79 E CA -0.202 56.200 56.400 0.003 0.000 0.817 79 E CB 1.500 31.199 29.700 -0.001 0.000 1.096 79 E HN 0.478 nan 8.360 nan 0.000 0.393 80 S N 1.403 117.095 115.700 -0.013 0.000 2.548 80 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 80 S C 0.421 175.003 174.600 -0.030 0.000 1.150 80 S CA -0.814 57.373 58.200 -0.022 0.000 0.907 80 S CB 1.484 64.677 63.200 -0.012 0.000 1.108 80 S HN 0.289 nan 8.310 nan 0.000 0.459 81 E N 1.200 121.369 120.200 -0.051 0.000 2.153 81 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 81 E C -0.315 176.251 176.600 -0.058 0.000 0.988 81 E CA 1.117 57.472 56.400 -0.075 0.000 0.811 81 E CB -0.405 29.227 29.700 -0.114 0.000 0.746 81 E HN 0.828 nan 8.360 nan 0.000 0.466 82 D N 0.072 120.452 120.400 -0.033 0.000 2.870 82 D HA -0.197 4.443 4.640 -0.000 0.000 0.228 82 D C -0.142 176.161 176.300 0.005 0.000 1.147 82 D CA 1.338 55.337 54.000 -0.001 0.000 0.757 82 D CB -1.293 39.523 40.800 0.025 0.000 1.091 82 D HN 0.428 nan 8.370 nan 0.000 0.429 83 R N -2.742 117.730 120.500 -0.047 0.000 2.687 83 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 83 R C -3.324 172.919 176.300 -0.096 0.000 1.048 83 R CA -1.484 54.580 56.100 -0.059 0.000 0.884 83 R CB 0.481 30.658 30.300 -0.205 0.000 1.258 83 R HN -0.249 nan 8.270 nan 0.000 0.469 84 P HA 0.270 nan 4.420 nan 0.000 0.275 84 P C -0.712 176.524 177.300 -0.107 0.000 1.227 84 P CA -0.528 62.536 63.100 -0.060 0.000 0.781 84 P CB 0.536 32.227 31.700 -0.015 0.000 0.906 85 I N 2.121 122.630 120.570 -0.102 0.000 2.405 85 I HA 0.252 4.422 4.170 -0.000 0.000 0.280 85 I C 0.456 176.528 176.117 -0.076 0.000 1.027 85 I CA -1.155 60.074 61.300 -0.119 0.000 1.161 85 I CB 0.659 38.578 38.000 -0.135 0.000 1.300 85 I HN 0.360 nan 8.210 nan 0.000 0.463 86 A N 8.442 131.225 122.820 -0.061 0.000 3.048 86 A HA 0.520 4.840 4.320 -0.000 0.000 0.264 86 A C 0.059 177.626 177.584 -0.028 0.000 1.796 86 A CA 0.146 52.162 52.037 -0.036 0.000 1.445 86 A CB -0.493 18.491 19.000 -0.026 0.000 1.074 86 A HN 0.669 nan 8.150 nan 0.000 0.621 87 L N 0.167 121.377 121.223 -0.022 0.000 2.371 87 L HA 0.837 5.177 4.340 -0.000 0.000 0.262 87 L C -0.002 176.888 176.870 0.033 0.000 1.006 87 L CA -0.699 54.149 54.840 0.013 0.000 0.818 87 L CB 2.359 44.427 42.059 0.015 0.000 1.354 87 L HN 0.408 nan 8.230 nan 0.000 0.415 88 A N 1.534 124.400 122.820 0.076 0.000 2.475 88 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 88 A C -0.886 176.782 177.584 0.140 0.000 1.059 88 A CA -0.665 51.423 52.037 0.084 0.000 0.710 88 A CB 1.796 20.820 19.000 0.039 0.000 1.288 88 A HN 0.743 nan 8.150 nan 0.000 0.408 89 R N 0.250 120.846 120.500 0.160 0.000 2.698 89 R HA 0.263 4.603 4.340 -0.000 0.000 0.266 89 R C 1.193 177.490 176.300 -0.006 0.000 1.026 89 R CA 1.266 57.434 56.100 0.113 0.000 1.102 89 R CB 0.413 30.778 30.300 0.107 0.000 0.978 89 R HN 0.862 nan 8.270 nan 0.000 0.436 90 T N -0.219 114.286 114.554 -0.082 0.000 3.044 90 T HA 0.455 4.805 4.350 -0.000 0.000 0.260 90 T C 0.156 174.762 174.700 -0.158 0.000 1.019 90 T CA 0.093 62.138 62.100 -0.091 0.000 0.921 90 T CB 0.618 69.439 68.868 -0.079 0.000 1.053 90 T HN 0.510 nan 8.240 nan 0.000 0.533 91 A N 0.919 123.633 122.820 -0.176 0.000 2.532 91 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 91 A C 0.771 178.270 177.584 -0.142 0.000 1.143 91 A CA -0.259 51.606 52.037 -0.286 0.000 0.728 91 A CB 1.272 19.881 19.000 -0.652 0.000 1.317 91 A HN 0.622 nan 8.150 nan 0.000 0.414 92 V N -1.158 118.671 119.914 -0.142 0.000 3.623 92 V HA 0.303 4.423 4.120 -0.000 0.000 0.271 92 V C 0.499 176.588 176.094 -0.008 0.000 1.248 92 V CA 1.098 63.362 62.300 -0.059 0.000 1.156 92 V CB -1.342 30.446 31.823 -0.058 0.000 0.870 92 V HN 1.109 nan 8.190 nan 0.000 0.453 93 S N -0.988 114.725 115.700 0.021 0.000 2.632 93 S HA 0.593 5.063 4.470 -0.000 0.000 0.289 93 S C -0.542 174.176 174.600 0.197 0.000 1.115 93 S CA -0.858 57.404 58.200 0.105 0.000 0.889 93 S CB 1.833 65.109 63.200 0.127 0.000 1.116 93 S HN 0.404 nan 8.310 nan 0.000 0.486 94 E N -0.244 120.050 120.200 0.156 0.000 2.392 94 E HA 0.432 4.782 4.350 -0.000 0.000 0.259 94 E C 0.987 177.655 176.600 0.113 0.000 1.108 94 E CA 0.555 57.039 56.400 0.141 0.000 0.916 94 E CB 0.415 30.164 29.700 0.081 0.000 0.989 94 E HN 1.215 nan 8.360 nan 0.000 0.432 95 G N 0.998 109.818 108.800 0.034 0.000 2.176 95 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 95 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 95 G C -0.154 174.526 174.900 -0.366 0.000 0.986 95 G CA -0.306 44.696 45.100 -0.163 0.000 0.643 95 G HN 0.351 nan 8.290 nan 0.000 0.522 96 F N 1.181 121.072 119.950 -0.098 0.000 2.450 96 F HA 0.658 5.185 4.527 0.000 0.000 0.328 96 F C -1.610 174.011 175.800 -0.300 0.000 1.068 96 F CA -2.305 55.602 58.000 -0.155 0.000 1.007 96 F CB 0.999 39.910 39.000 -0.148 0.000 1.251 96 F HN -0.169 nan 8.300 nan 0.000 0.492 97 P HA 0.107 nan 4.420 nan 0.000 0.272 97 P C -1.279 175.820 177.300 -0.336 0.000 1.240 97 P CA -0.026 63.008 63.100 -0.110 0.000 0.791 97 P CB 0.388 32.092 31.700 0.008 0.000 0.978 98 H N -0.007 119.094 119.070 0.052 0.000 2.587 98 H HA 0.490 5.046 4.556 -0.000 0.000 0.325 98 H C -0.251 175.094 175.328 0.028 0.000 1.012 98 H CA -0.745 55.324 56.048 0.034 0.000 1.213 98 H CB 1.482 31.255 29.762 0.017 0.000 1.431 98 H HN 0.438 nan 8.280 nan 0.000 0.492 99 A N 5.427 128.299 122.820 0.086 0.000 2.401 99 A HA 0.356 4.676 4.320 -0.000 0.000 0.259 99 A C -2.307 175.303 177.584 0.044 0.000 1.103 99 A CA -1.445 50.626 52.037 0.057 0.000 0.789 99 A CB 0.022 19.039 19.000 0.027 0.000 1.035 99 A HN 0.387 nan 8.150 nan 0.000 0.491 100 P HA 0.080 nan 4.420 nan 0.000 0.267 100 P C 0.994 178.281 177.300 -0.023 0.000 1.205 100 P CA 0.402 63.490 63.100 -0.020 0.000 0.765 100 P CB 0.749 32.399 31.700 -0.084 0.000 0.828 101 T N -0.166 114.376 114.554 -0.020 0.000 3.067 101 T HA 0.207 4.557 4.350 -0.000 0.000 0.261 101 T C 1.001 175.686 174.700 -0.025 0.000 1.110 101 T CA 0.746 62.836 62.100 -0.016 0.000 1.113 101 T CB -0.201 68.661 68.868 -0.010 0.000 0.917 101 T HN 0.444 nan 8.240 nan 0.000 0.499 102 G N 0.317 109.094 108.800 -0.039 0.000 3.214 102 G HA2 0.417 4.377 3.960 -0.000 0.000 0.188 102 G HA3 0.417 4.377 3.960 -0.000 0.000 0.188 102 G C -1.637 173.217 174.900 -0.076 0.000 1.126 102 G CA -0.440 44.635 45.100 -0.042 0.000 0.796 102 G HN 0.190 nan 8.290 nan 0.000 0.631 103 D N 1.466 121.822 120.400 -0.073 0.000 2.336 103 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 103 D C -1.026 175.175 176.300 -0.166 0.000 1.213 103 D CA -1.830 52.100 54.000 -0.116 0.000 0.870 103 D CB 1.928 42.692 40.800 -0.060 0.000 1.076 103 D HN -0.036 nan 8.370 nan 0.000 0.483 104 P HA -0.176 nan 4.420 nan 0.000 0.218 104 P C 1.716 178.871 177.300 -0.241 0.000 1.148 104 P CA 0.855 63.721 63.100 -0.390 0.000 0.822 104 P CB 0.296 31.458 31.700 -0.897 0.000 0.784 105 M N 0.145 119.591 119.600 -0.256 0.000 2.067 105 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 105 M C 2.115 178.483 176.300 0.114 0.000 1.069 105 M CA 1.843 57.081 55.300 -0.102 0.000 1.117 105 M CB -1.238 31.243 32.600 -0.199 0.000 1.334 105 M HN 0.022 nan 8.290 nan 0.000 0.407 106 K N -0.058 120.401 120.400 0.099 0.000 2.097 106 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 106 K C 1.318 178.005 176.600 0.144 0.000 1.050 106 K CA 1.026 57.401 56.287 0.146 0.000 0.938 106 K CB -0.103 32.447 32.500 0.083 0.000 0.718 106 K HN 0.292 nan 8.250 nan 0.000 0.442 107 D N -0.204 120.248 120.400 0.086 0.000 2.347 107 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 107 D C 0.674 177.055 176.300 0.135 0.000 0.985 107 D CA 0.662 54.717 54.000 0.091 0.000 0.879 107 D CB 0.281 41.088 40.800 0.012 0.000 0.919 107 D HN 0.343 nan 8.370 nan 0.000 0.526 108 G N 1.100 110.008 108.800 0.181 0.000 2.324 108 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.292 108 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.292 108 G C 0.309 175.191 174.900 -0.029 0.000 1.079 108 G CA 0.532 45.753 45.100 0.201 0.000 1.026 108 G HN 0.416 nan 8.290 nan 0.000 0.506 109 V N -2.761 117.156 119.914 0.004 0.000 3.155 109 V HA 1.027 5.147 4.120 -0.000 0.000 0.313 109 V C 1.502 177.649 176.094 0.088 0.000 1.162 109 V CA 0.193 62.485 62.300 -0.014 0.000 1.048 109 V CB 1.336 33.141 31.823 -0.030 0.000 1.092 109 V HN 2.348 nan 8.190 nan 0.000 0.447 110 G N 1.316 110.165 108.800 0.082 0.000 2.566 110 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.280 110 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.280 110 G C -1.089 173.866 174.900 0.092 0.000 1.225 110 G CA 0.357 45.537 45.100 0.132 0.000 0.966 110 G HN 1.006 nan 8.290 nan 0.000 0.560 111 P HA 0.198 nan 4.420 nan 0.000 0.242 111 P C 0.993 178.329 177.300 0.060 0.000 1.197 111 P CA 1.816 64.919 63.100 0.006 0.000 0.765 111 P CB -0.063 31.574 31.700 -0.106 0.000 0.936 112 A N -0.613 122.297 122.820 0.148 0.000 2.379 112 A HA 0.264 4.584 4.320 -0.000 0.000 0.236 112 A C 0.941 178.629 177.584 0.172 0.000 1.272 112 A CA -0.096 52.032 52.037 0.153 0.000 0.886 112 A CB -0.494 18.608 19.000 0.169 0.000 0.962 112 A HN 0.074 nan 8.150 nan 0.000 0.504 113 S N 1.462 117.223 115.700 0.101 0.000 2.579 113 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 113 S C -0.214 174.468 174.600 0.137 0.000 1.345 113 S CA -0.039 58.176 58.200 0.024 0.000 1.031 113 S CB 0.182 63.355 63.200 -0.045 0.000 0.892 113 S HN 0.662 nan 8.310 nan 0.000 0.529 114 W N 0.061 121.375 121.300 0.025 0.000 3.033 114 W HA 0.711 5.371 4.660 -0.000 0.000 0.336 114 W C -1.853 174.671 176.519 0.009 0.000 1.173 114 W CA -1.073 56.284 57.345 0.020 0.000 1.185 114 W CB 0.253 29.727 29.460 0.023 0.000 1.425 114 W HN 0.248 nan 8.180 nan 0.000 0.536 115 V N 2.265 122.371 119.914 0.320 0.000 2.612 115 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 115 V C 0.624 176.953 176.094 0.393 0.000 1.046 115 V CA -0.737 61.669 62.300 0.177 0.000 0.946 115 V CB 1.401 33.283 31.823 0.099 0.000 1.003 115 V HN 0.707 nan 8.190 nan 0.000 0.459 116 A N 5.118 128.098 122.820 0.266 0.000 3.026 116 A HA 0.297 4.617 4.320 -0.000 0.000 0.272 116 A C 0.731 178.421 177.584 0.177 0.000 1.782 116 A CA -0.149 52.087 52.037 0.332 0.000 1.451 116 A CB -0.725 18.412 19.000 0.227 0.000 1.081 116 A HN 0.811 nan 8.150 nan 0.000 0.611 117 R N 0.085 120.680 120.500 0.160 0.000 2.652 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.271 117 R C 0.587 176.925 176.300 0.064 0.000 1.129 117 R CA -0.715 55.439 56.100 0.089 0.000 1.200 117 R CB 0.534 30.879 30.300 0.075 0.000 1.146 117 R HN 0.672 nan 8.270 nan 0.000 0.581 118 R N 0.995 121.521 120.500 0.044 0.000 2.522 118 R HA -0.109 4.231 4.340 -0.000 0.000 0.284 118 R C -0.225 176.087 176.300 0.020 0.000 1.032 118 R CA 0.249 56.368 56.100 0.032 0.000 1.049 118 R CB 0.262 30.578 30.300 0.028 0.000 0.956 118 R HN 0.444 nan 8.270 nan 0.000 0.422 119 D N 5.130 125.537 120.400 0.011 0.000 3.032 119 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 119 D C -0.865 175.432 176.300 -0.005 0.000 1.196 119 D CA 0.225 54.220 54.000 -0.008 0.000 0.927 119 D CB -0.284 40.506 40.800 -0.017 0.000 1.129 119 D HN 0.344 nan 8.370 nan 0.000 0.458 120 L N 0.516 121.741 121.223 0.004 0.000 2.393 120 L HA 0.514 4.854 4.340 -0.000 0.000 0.260 120 L C -2.414 174.465 176.870 0.015 0.000 1.002 120 L CA -2.319 52.527 54.840 0.009 0.000 0.818 120 L CB 2.643 44.712 42.059 0.016 0.000 1.369 120 L HN -0.136 nan 8.230 nan 0.000 0.412 121 P HA 0.129 nan 4.420 nan 0.000 0.277 121 P C -1.060 176.261 177.300 0.035 0.000 1.240 121 P CA -0.426 62.694 63.100 0.034 0.000 0.798 121 P CB 0.673 32.397 31.700 0.039 0.000 0.979 122 E N 1.377 121.606 120.200 0.048 0.000 2.373 122 E HA 0.203 4.553 4.350 -0.000 0.000 0.267 122 E C -0.972 175.650 176.600 0.038 0.000 1.032 122 E CA -0.321 56.107 56.400 0.047 0.000 0.889 122 E CB 0.254 29.987 29.700 0.055 0.000 0.984 122 E HN 0.175 nan 8.360 nan 0.000 0.425 123 L N 3.960 125.203 121.223 0.033 0.000 2.334 123 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 123 L C -0.127 176.762 176.870 0.031 0.000 1.013 123 L CA -0.445 54.386 54.840 -0.014 0.000 0.816 123 L CB 1.462 43.443 42.059 -0.130 0.000 1.278 123 L HN 0.665 nan 8.230 nan 0.000 0.431 124 D N 0.465 120.881 120.400 0.027 0.000 2.447 124 D HA 0.222 4.862 4.640 -0.000 0.000 0.265 124 D C 1.228 177.583 176.300 0.091 0.000 1.250 124 D CA -0.071 53.974 54.000 0.075 0.000 1.046 124 D CB 0.187 41.059 40.800 0.120 0.000 1.095 124 D HN 0.551 nan 8.370 nan 0.000 0.555 125 G N -1.967 106.853 108.800 0.034 0.000 2.535 125 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 125 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 125 G C 0.919 175.731 174.900 -0.148 0.000 1.122 125 G CA 0.533 45.598 45.100 -0.059 0.000 0.769 125 G HN 0.561 nan 8.290 nan 0.000 0.549 126 H N -0.610 118.523 119.070 0.105 0.000 2.586 126 H HA 0.219 4.775 4.556 -0.000 0.000 0.273 126 H C 2.056 177.217 175.328 -0.277 0.000 0.997 126 H CA 0.496 56.561 56.048 0.029 0.000 1.177 126 H CB 0.745 30.596 29.762 0.149 0.000 1.471 126 H HN 0.402 nan 8.280 nan 0.000 0.538 127 G N 1.081 109.642 108.800 -0.398 0.000 2.157 127 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 127 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 127 G C -0.251 174.307 174.900 -0.571 0.000 0.982 127 G CA -0.043 44.530 45.100 -0.878 0.000 0.650 127 G HN 0.503 nan 8.290 nan 0.000 0.527 128 H N 0.143 119.141 119.070 -0.119 0.000 2.496 128 H HA 0.543 5.099 4.556 -0.000 0.000 0.342 128 H C 0.407 175.698 175.328 -0.062 0.000 1.170 128 H CA -0.761 55.248 56.048 -0.066 0.000 1.274 128 H CB 0.501 30.253 29.762 -0.018 0.000 1.538 128 H HN 0.087 nan 8.280 nan 0.000 0.542 129 N N 1.631 120.381 118.700 0.083 0.000 2.411 129 N HA -0.075 4.665 4.740 -0.000 0.000 0.265 129 N C 1.165 176.697 175.510 0.036 0.000 1.266 129 N CA 0.236 53.308 53.050 0.036 0.000 0.889 129 N CB 0.659 39.158 38.487 0.019 0.000 1.069 129 N HN 0.621 nan 8.380 nan 0.000 0.476 130 K N 2.844 123.269 120.400 0.042 0.000 2.057 130 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 130 K C 0.083 176.699 176.600 0.026 0.000 1.049 130 K CA 0.991 57.303 56.287 0.042 0.000 0.931 130 K CB 0.176 32.709 32.500 0.055 0.000 0.714 130 K HN 0.525 nan 8.250 nan 0.000 0.440 131 I N 1.953 122.564 120.570 0.068 0.000 2.354 131 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 131 I C -0.728 175.418 176.117 0.048 0.000 0.989 131 I CA -0.701 60.669 61.300 0.117 0.000 1.188 131 I CB 1.792 39.967 38.000 0.291 0.000 1.342 131 I HN 0.035 nan 8.210 nan 0.000 0.457 132 K N 6.867 127.198 120.400 -0.115 0.000 2.502 132 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 132 K C -2.775 173.402 176.600 -0.706 0.000 0.938 132 K CA -1.762 54.276 56.287 -0.416 0.000 0.819 132 K CB 2.661 34.960 32.500 -0.335 0.000 1.333 132 K HN 0.235 nan 8.250 nan 0.000 0.434 133 P HA -0.017 nan 4.420 nan 0.000 0.269 133 P C 0.330 177.315 177.300 -0.525 0.000 1.209 133 P CA 0.033 62.377 63.100 -1.260 0.000 0.776 133 P CB 0.746 31.707 31.700 -1.232 0.000 0.876 134 M N 3.414 122.840 119.600 -0.289 0.000 2.149 134 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 134 M C 2.058 178.301 176.300 -0.094 0.000 1.064 134 M CA 2.011 57.230 55.300 -0.136 0.000 1.102 134 M CB -0.397 32.197 32.600 -0.011 0.000 1.369 134 M HN 0.314 nan 8.290 nan 0.000 0.408 135 K N -0.276 120.061 120.400 -0.104 0.000 2.281 135 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 135 K C 1.133 177.682 176.600 -0.086 0.000 1.046 135 K CA 1.596 57.843 56.287 -0.067 0.000 0.938 135 K CB -0.354 32.109 32.500 -0.062 0.000 0.737 135 K HN 0.405 nan 8.250 nan 0.000 0.458 136 A N 0.552 123.280 122.820 -0.153 0.000 2.430 136 A HA 0.450 4.770 4.320 -0.000 0.000 0.243 136 A C 0.709 178.215 177.584 -0.130 0.000 1.254 136 A CA 0.045 51.995 52.037 -0.145 0.000 0.914 136 A CB 0.350 19.228 19.000 -0.203 0.000 0.998 136 A HN 0.348 nan 8.150 nan 0.000 0.515 137 A N 0.920 123.675 122.820 -0.108 0.000 2.690 137 A HA 0.654 4.974 4.320 -0.000 0.000 0.342 137 A C 0.682 178.358 177.584 0.152 0.000 1.410 137 A CA 0.094 52.093 52.037 -0.064 0.000 0.958 137 A CB -0.763 18.061 19.000 -0.293 0.000 1.153 137 A HN 1.249 nan 8.150 nan 0.000 0.497 138 A N 1.353 124.232 122.820 0.098 0.000 2.583 138 A HA 0.392 4.712 4.320 -0.000 0.000 0.249 138 A C 1.732 179.418 177.584 0.170 0.000 1.035 138 A CA 1.240 53.338 52.037 0.102 0.000 0.777 138 A CB -0.608 18.414 19.000 0.037 0.000 0.942 138 A HN 2.594 nan 8.150 nan 0.000 0.516 139 G N 1.754 110.624 108.800 0.117 0.000 2.268 139 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.240 139 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.240 139 G C 0.129 175.085 174.900 0.093 0.000 1.010 139 G CA 0.295 45.430 45.100 0.059 0.000 0.618 139 G HN 0.782 nan 8.290 nan 0.000 0.516 140 F N 3.682 123.682 119.950 0.084 0.000 2.471 140 F HA 0.627 5.154 4.527 0.000 0.000 0.353 140 F C 1.241 177.108 175.800 0.112 0.000 1.113 140 F CA 0.720 58.745 58.000 0.041 0.000 1.262 140 F CB 0.705 39.688 39.000 -0.027 0.000 1.146 140 F HN 0.499 nan 8.300 nan 0.000 0.578 141 H N -0.668 118.478 119.070 0.127 0.000 3.003 141 H HA 0.363 4.919 4.556 -0.000 0.000 0.327 141 H C -1.609 173.763 175.328 0.074 0.000 1.353 141 H CA -1.166 54.930 56.048 0.080 0.000 1.142 141 H CB 0.259 30.038 29.762 0.027 0.000 1.864 141 H HN 0.273 nan 8.280 nan 0.000 0.529 142 V N 2.395 122.361 119.914 0.088 0.000 2.521 142 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 142 V C 1.344 177.476 176.094 0.064 0.000 1.034 142 V CA 1.000 63.325 62.300 0.041 0.000 1.045 142 V CB 0.947 32.815 31.823 0.075 0.000 0.974 142 V HN 0.900 nan 8.190 nan 0.000 0.480 143 S N 2.823 118.511 115.700 -0.019 0.000 2.512 143 S HA 0.637 5.107 4.470 -0.000 0.000 0.216 143 S C 0.399 175.020 174.600 0.036 0.000 1.006 143 S CA 0.291 58.505 58.200 0.023 0.000 0.915 143 S CB 0.601 63.764 63.200 -0.063 0.000 0.824 143 S HN 1.262 nan 8.310 nan 0.000 0.497 144 A N -0.192 122.643 122.820 0.026 0.000 2.599 144 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 144 A C 0.189 177.789 177.584 0.026 0.000 1.055 144 A CA -0.181 51.872 52.037 0.026 0.000 0.683 144 A CB 0.456 19.466 19.000 0.017 0.000 1.278 144 A HN 1.749 nan 8.150 nan 0.000 0.412 145 G N 0.250 109.065 108.800 0.026 0.000 2.756 145 G HA2 0.337 4.297 3.960 -0.000 0.000 0.678 145 G HA3 0.337 4.297 3.960 -0.000 0.000 0.678 145 G C -0.371 174.548 174.900 0.031 0.000 1.349 145 G CA -0.009 45.106 45.100 0.026 0.000 0.847 145 G HN 1.912 nan 8.290 nan 0.000 0.548 146 K N 0.567 120.986 120.400 0.031 0.000 2.383 146 K HA 0.294 4.614 4.320 -0.000 0.000 0.286 146 K C 0.607 177.231 176.600 0.040 0.000 1.051 146 K CA -0.238 56.069 56.287 0.033 0.000 0.974 146 K CB 0.388 32.907 32.500 0.032 0.000 0.968 146 K HN 0.642 nan 8.250 nan 0.000 0.475 147 N N 6.378 125.104 118.700 0.043 0.000 2.431 147 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 147 N C -1.799 173.741 175.510 0.049 0.000 1.184 147 N CA -1.740 51.340 53.050 0.050 0.000 0.943 147 N CB 0.970 39.488 38.487 0.052 0.000 1.080 147 N HN 0.499 nan 8.380 nan 0.000 0.477 148 P HA 0.009 nan 4.420 nan 0.000 0.229 148 P C 0.455 177.790 177.300 0.058 0.000 1.160 148 P CA 0.421 63.556 63.100 0.057 0.000 0.777 148 P CB 0.382 32.122 31.700 0.066 0.000 0.814 149 I N 0.592 121.198 120.570 0.061 0.000 2.662 149 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 149 I C 1.653 177.797 176.117 0.045 0.000 1.161 149 I CA 1.325 62.661 61.300 0.059 0.000 1.415 149 I CB -0.393 37.645 38.000 0.062 0.000 1.385 149 I HN 0.181 nan 8.210 nan 0.000 0.552 150 G N 5.249 114.074 108.800 0.040 0.000 2.238 150 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 150 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 150 G C 0.187 175.102 174.900 0.024 0.000 0.996 150 G CA -0.638 44.480 45.100 0.030 0.000 0.632 150 G HN 0.441 nan 8.290 nan 0.000 0.503 151 L N 3.209 124.450 121.223 0.029 0.000 2.439 151 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 151 L C -1.329 175.550 176.870 0.015 0.000 1.179 151 L CA -1.752 53.103 54.840 0.025 0.000 0.828 151 L CB 0.656 42.736 42.059 0.034 0.000 1.106 151 L HN 0.066 nan 8.230 nan 0.000 0.467 152 P HA 0.119 nan 4.420 nan 0.000 0.277 152 P C -0.968 176.322 177.300 -0.017 0.000 1.240 152 P CA -0.296 62.796 63.100 -0.014 0.000 0.798 152 P CB 1.467 33.159 31.700 -0.013 0.000 0.979 153 V N 3.659 123.534 119.914 -0.065 0.000 2.370 153 V HA 0.383 4.503 4.120 -0.000 0.000 0.283 153 V C 0.762 176.767 176.094 -0.148 0.000 1.023 153 V CA -0.539 61.710 62.300 -0.084 0.000 0.857 153 V CB 0.971 32.724 31.823 -0.118 0.000 0.985 153 V HN 0.537 nan 8.190 nan 0.000 0.443 154 R N 2.807 123.269 120.500 -0.064 0.000 2.460 154 R HA 0.687 5.027 4.340 -0.000 0.000 0.303 154 R C 0.315 176.540 176.300 -0.125 0.000 0.968 154 R CA -0.247 55.821 56.100 -0.053 0.000 0.889 154 R CB 1.697 32.062 30.300 0.108 0.000 1.123 154 R HN 0.870 nan 8.270 nan 0.000 0.455 155 G N 0.630 109.394 108.800 -0.060 0.000 2.535 155 G HA2 0.158 4.118 3.960 -0.000 0.000 0.303 155 G HA3 0.158 4.118 3.960 -0.000 0.000 0.303 155 G C 0.964 175.842 174.900 -0.036 0.000 1.237 155 G CA -0.443 44.676 45.100 0.033 0.000 0.986 155 G HN 0.967 nan 8.290 nan 0.000 0.494 156 C N -0.766 118.539 119.300 0.009 0.000 2.422 156 C HA 0.008 4.468 4.460 -0.000 0.000 0.286 156 C C 1.668 176.730 174.990 0.120 0.000 1.412 156 C CA 0.872 59.949 59.018 0.098 0.000 1.786 156 C CB -0.881 26.907 27.740 0.080 0.000 1.835 156 C HN 0.664 nan 8.230 nan 0.000 0.533 157 D N 0.823 121.280 120.400 0.095 0.000 2.328 157 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 157 D C 1.211 177.559 176.300 0.081 0.000 1.066 157 D CA 0.073 54.121 54.000 0.080 0.000 0.861 157 D CB -0.663 40.178 40.800 0.068 0.000 0.912 157 D HN 0.686 nan 8.370 nan 0.000 0.521 158 L N -1.109 120.182 121.223 0.113 0.000 4.496 158 L HA -0.190 4.150 4.340 -0.000 0.000 0.419 158 L C -0.461 176.447 176.870 0.064 0.000 1.139 158 L CA 0.830 55.739 54.840 0.114 0.000 0.975 158 L CB -1.449 40.663 42.059 0.088 0.000 2.099 158 L HN 0.137 nan 8.230 nan 0.000 0.818 159 E N 0.542 120.765 120.200 0.039 0.000 2.191 159 E HA 0.533 4.883 4.350 -0.000 0.000 0.274 159 E C 0.184 176.759 176.600 -0.041 0.000 0.948 159 E CA -0.810 55.593 56.400 0.004 0.000 0.802 159 E CB 2.122 31.825 29.700 0.005 0.000 1.137 159 E HN 0.163 nan 8.360 nan 0.000 0.397 160 I N 1.830 122.365 120.570 -0.058 0.000 2.533 160 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 160 I C 1.054 177.059 176.117 -0.186 0.000 1.109 160 I CA 0.264 61.498 61.300 -0.110 0.000 1.412 160 I CB 0.879 38.835 38.000 -0.073 0.000 1.396 160 I HN 0.580 nan 8.210 nan 0.000 0.543 161 A N 4.930 127.533 122.820 -0.360 0.000 2.252 161 A HA 0.621 4.941 4.320 -0.000 0.000 0.213 161 A C 0.844 178.179 177.584 -0.415 0.000 1.188 161 A CA 0.605 52.333 52.037 -0.514 0.000 0.863 161 A CB 0.233 18.489 19.000 -1.240 0.000 0.893 161 A HN 0.888 nan 8.150 nan 0.000 0.495 162 G N -0.327 108.287 108.800 -0.310 0.000 2.356 162 G HA2 0.448 4.408 3.960 -0.000 0.000 0.281 162 G HA3 0.448 4.408 3.960 -0.000 0.000 0.281 162 G C -1.614 173.219 174.900 -0.111 0.000 1.246 162 G CA -0.159 44.834 45.100 -0.179 0.000 0.889 162 G HN 0.656 nan 8.290 nan 0.000 0.486 163 K N -0.933 119.433 120.400 -0.057 0.000 2.527 163 K HA 0.709 5.029 4.320 -0.000 0.000 0.260 163 K C -1.121 175.485 176.600 0.011 0.000 0.937 163 K CA -0.919 55.355 56.287 -0.021 0.000 0.826 163 K CB 2.540 35.033 32.500 -0.012 0.000 1.359 163 K HN 0.437 nan 8.250 nan 0.000 0.434 164 V N 2.730 122.662 119.914 0.029 0.000 2.470 164 V HA 0.025 4.145 4.120 -0.000 0.000 0.276 164 V C 1.065 177.195 176.094 0.060 0.000 1.040 164 V CA -0.237 62.097 62.300 0.056 0.000 1.008 164 V CB 0.871 32.734 31.823 0.066 0.000 0.990 164 V HN 0.758 nan 8.190 nan 0.000 0.477 165 V N -0.208 119.752 119.914 0.076 0.000 3.605 165 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 165 V C 0.203 176.355 176.094 0.097 0.000 1.386 165 V CA 0.386 62.731 62.300 0.075 0.000 1.053 165 V CB 0.410 32.274 31.823 0.068 0.000 0.857 165 V HN 0.809 nan 8.190 nan 0.000 0.436 166 D N -1.098 119.383 120.400 0.134 0.000 2.808 166 D HA 0.463 5.103 4.640 -0.000 0.000 0.294 166 D C -1.738 174.696 176.300 0.223 0.000 1.278 166 D CA -0.394 53.699 54.000 0.155 0.000 0.756 166 D CB 1.776 42.669 40.800 0.154 0.000 1.271 166 D HN 0.124 nan 8.370 nan 0.000 0.425 167 I N 1.064 121.760 120.570 0.210 0.000 2.465 167 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 167 I C -0.769 175.529 176.117 0.303 0.000 1.014 167 I CA -0.729 60.721 61.300 0.251 0.000 1.093 167 I CB 1.618 39.706 38.000 0.148 0.000 1.267 167 I HN 0.199 nan 8.210 nan 0.000 0.431 168 W N 6.619 127.975 121.300 0.092 0.000 2.361 168 W HA 0.543 5.203 4.660 -0.000 0.000 0.309 168 W C -0.209 176.345 176.519 0.059 0.000 1.122 168 W CA -0.693 56.705 57.345 0.088 0.000 1.208 168 W CB 1.399 30.966 29.460 0.179 0.000 1.246 168 W HN 0.150 nan 8.180 nan 0.000 0.490 169 V N 0.557 120.521 119.914 0.083 0.000 2.769 169 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 169 V C -0.390 175.658 176.094 -0.076 0.000 1.058 169 V CA -1.032 61.250 62.300 -0.030 0.000 0.952 169 V CB 2.085 33.792 31.823 -0.194 0.000 1.019 169 V HN 0.476 nan 8.190 nan 0.000 0.445 170 D N 2.208 122.580 120.400 -0.045 0.000 2.365 170 D HA 0.277 4.917 4.640 -0.000 0.000 0.237 170 D C 0.825 177.069 176.300 -0.094 0.000 1.190 170 D CA -0.154 53.829 54.000 -0.029 0.000 0.867 170 D CB 1.409 42.216 40.800 0.012 0.000 1.050 170 D HN 0.516 nan 8.370 nan 0.000 0.491 171 I N 6.585 127.052 120.570 -0.172 0.000 2.142 171 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 171 I C -0.848 175.332 176.117 0.104 0.000 1.078 171 I CA 0.900 62.084 61.300 -0.192 0.000 1.343 171 I CB -1.224 36.665 38.000 -0.185 0.000 1.046 171 I HN 0.432 nan 8.210 nan 0.000 0.405 172 P HA -0.164 nan 4.420 nan 0.000 0.215 172 P C 1.240 178.606 177.300 0.110 0.000 1.157 172 P CA 1.468 64.638 63.100 0.116 0.000 0.868 172 P CB -0.030 31.722 31.700 0.088 0.000 0.788 173 E N -1.098 119.153 120.200 0.085 0.000 2.479 173 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 173 E C -0.022 176.636 176.600 0.096 0.000 1.049 173 E CA 0.077 56.521 56.400 0.074 0.000 0.870 173 E CB -0.142 29.585 29.700 0.045 0.000 0.944 173 E HN 0.345 nan 8.360 nan 0.000 0.492 174 Q N 0.324 120.218 119.800 0.156 0.000 2.448 174 Q HA -0.201 4.139 4.340 -0.000 0.000 0.356 174 Q C -0.200 175.883 176.000 0.139 0.000 1.430 174 Q CA 0.711 56.662 55.803 0.246 0.000 1.011 174 Q CB -1.542 27.334 28.738 0.231 0.000 1.203 174 Q HN 0.373 nan 8.270 nan 0.000 0.351 175 M N -2.632 117.020 119.600 0.087 0.000 2.569 175 M HA 0.812 5.292 4.480 -0.000 0.000 0.279 175 M C -1.146 175.174 176.300 0.033 0.000 1.253 175 M CA -0.804 54.525 55.300 0.049 0.000 0.867 175 M CB 1.788 34.401 32.600 0.022 0.000 1.727 175 M HN 0.044 nan 8.290 nan 0.000 0.467 176 A N 1.777 124.614 122.820 0.028 0.000 2.409 176 A HA 0.545 4.865 4.320 -0.000 0.000 0.267 176 A C 0.329 177.902 177.584 -0.019 0.000 1.127 176 A CA -0.510 51.547 52.037 0.033 0.000 0.795 176 A CB 0.249 19.274 19.000 0.042 0.000 1.061 176 A HN 0.997 nan 8.150 nan 0.000 0.502 177 R N 0.948 121.436 120.500 -0.021 0.000 2.225 177 R HA 0.276 4.616 4.340 -0.000 0.000 0.194 177 R C -0.882 175.122 176.300 -0.494 0.000 0.949 177 R CA 0.662 56.609 56.100 -0.256 0.000 1.088 177 R CB 0.404 30.558 30.300 -0.244 0.000 1.106 177 R HN 0.687 nan 8.270 nan 0.000 0.566 178 F N 0.083 120.078 119.950 0.075 0.000 2.613 178 F HA 0.469 4.996 4.527 0.000 0.000 0.314 178 F C -0.528 175.310 175.800 0.063 0.000 1.075 178 F CA -0.891 57.115 58.000 0.011 0.000 0.945 178 F CB 1.568 40.489 39.000 -0.132 0.000 1.310 178 F HN -0.297 nan 8.300 nan 0.000 0.467 179 L N 1.537 122.902 121.223 0.238 0.000 2.322 179 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 179 L C -0.415 176.529 176.870 0.123 0.000 1.014 179 L CA -0.611 54.339 54.840 0.182 0.000 0.815 179 L CB 1.893 44.033 42.059 0.135 0.000 1.247 179 L HN 0.643 nan 8.230 nan 0.000 0.421 180 E N 2.747 123.041 120.200 0.156 0.000 2.167 180 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 180 E C -1.401 175.252 176.600 0.088 0.000 1.016 180 E CA -0.550 55.900 56.400 0.084 0.000 0.817 180 E CB 1.472 31.325 29.700 0.254 0.000 1.080 180 E HN 0.286 nan 8.360 nan 0.000 0.397 181 V N 4.715 124.663 119.914 0.056 0.000 2.417 181 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 181 V C -0.095 176.022 176.094 0.039 0.000 1.024 181 V CA -0.749 61.587 62.300 0.061 0.000 0.861 181 V CB 1.547 33.432 31.823 0.104 0.000 0.985 181 V HN 0.724 nan 8.190 nan 0.000 0.436 182 E N 4.352 124.566 120.200 0.023 0.000 2.200 182 E HA 0.523 4.873 4.350 -0.000 0.000 0.283 182 E C -0.957 175.636 176.600 -0.011 0.000 1.015 182 E CA -0.475 55.931 56.400 0.010 0.000 0.819 182 E CB 1.010 30.718 29.700 0.013 0.000 1.081 182 E HN 0.576 nan 8.360 nan 0.000 0.397 183 L N 3.837 125.055 121.223 -0.009 0.000 2.448 183 L HA 0.260 4.600 4.340 -0.000 0.000 0.258 183 L C 1.329 178.186 176.870 -0.023 0.000 1.104 183 L CA -0.870 53.957 54.840 -0.023 0.000 0.800 183 L CB 0.387 42.447 42.059 0.001 0.000 1.241 183 L HN 0.506 nan 8.230 nan 0.000 0.472 184 K N 0.840 121.223 120.400 -0.029 0.000 2.160 184 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 184 K C 1.331 177.924 176.600 -0.013 0.000 1.047 184 K CA 1.349 57.623 56.287 -0.022 0.000 0.930 184 K CB -0.345 32.142 32.500 -0.023 0.000 0.720 184 K HN 0.700 nan 8.250 nan 0.000 0.450 185 D N -1.547 118.847 120.400 -0.009 0.000 2.363 185 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 185 D C 1.147 177.443 176.300 -0.007 0.000 1.020 185 D CA 0.943 54.938 54.000 -0.007 0.000 0.892 185 D CB 0.034 40.830 40.800 -0.006 0.000 0.900 185 D HN 0.253 nan 8.370 nan 0.000 0.531 186 G N 0.175 108.971 108.800 -0.007 0.000 2.241 186 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 186 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 186 G C 0.476 175.375 174.900 -0.002 0.000 0.998 186 G CA 0.461 45.559 45.100 -0.003 0.000 0.621 186 G HN 0.818 nan 8.290 nan 0.000 0.519 187 S N 0.192 115.889 115.700 -0.006 0.000 2.645 187 S HA 0.746 5.216 4.470 -0.000 0.000 0.266 187 S C 0.319 174.916 174.600 -0.005 0.000 1.258 187 S CA 0.800 58.995 58.200 -0.009 0.000 0.990 187 S CB 1.796 64.984 63.200 -0.019 0.000 0.967 187 S HN 1.674 nan 8.310 nan 0.000 0.556 188 T N -1.249 113.299 114.554 -0.010 0.000 2.926 188 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 188 T C -0.839 173.831 174.700 -0.049 0.000 1.054 188 T CA -1.131 60.964 62.100 -0.009 0.000 1.015 188 T CB 1.242 70.120 68.868 0.016 0.000 1.167 188 T HN 0.662 nan 8.240 nan 0.000 0.526 189 R N 0.249 120.716 120.500 -0.055 0.000 2.774 189 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 189 R C -1.136 175.065 176.300 -0.165 0.000 1.000 189 R CA -0.852 55.177 56.100 -0.118 0.000 0.906 189 R CB 1.822 32.089 30.300 -0.054 0.000 1.227 189 R HN 0.695 nan 8.270 nan 0.000 0.468 190 L N 2.481 123.526 121.223 -0.297 0.000 2.322 190 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 190 L C -0.260 176.538 176.870 -0.119 0.000 1.036 190 L CA -0.780 53.842 54.840 -0.364 0.000 0.807 190 L CB 1.011 42.555 42.059 -0.858 0.000 1.226 190 L HN 0.265 nan 8.230 nan 0.000 0.433 191 L N 4.002 125.264 121.223 0.066 0.000 2.381 191 L HA 0.466 4.806 4.340 -0.000 0.000 0.274 191 L C -2.380 174.643 176.870 0.255 0.000 0.988 191 L CA -1.917 53.005 54.840 0.137 0.000 0.824 191 L CB 2.501 44.627 42.059 0.112 0.000 1.263 191 L HN 0.282 nan 8.230 nan 0.000 0.410 192 P HA 0.070 nan 4.420 nan 0.000 0.265 192 P C 0.627 177.896 177.300 -0.051 0.000 1.193 192 P CA -0.257 62.829 63.100 -0.024 0.000 0.765 192 P CB 0.555 32.238 31.700 -0.030 0.000 0.823 193 M N 2.231 121.751 119.600 -0.134 0.000 2.149 193 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 193 M C 1.404 177.680 176.300 -0.040 0.000 1.064 193 M CA 2.112 57.378 55.300 -0.057 0.000 1.102 193 M CB -1.286 31.270 32.600 -0.074 0.000 1.369 193 M HN 0.423 nan 8.290 nan 0.000 0.408 194 Q N -1.017 118.741 119.800 -0.070 0.000 2.437 194 Q HA -0.002 4.338 4.340 -0.000 0.000 0.210 194 Q C 1.167 177.157 176.000 -0.018 0.000 0.972 194 Q CA 0.857 56.634 55.803 -0.042 0.000 0.903 194 Q CB -0.118 28.586 28.738 -0.056 0.000 0.967 194 Q HN 0.376 nan 8.270 nan 0.000 0.486 195 M N -0.142 119.452 119.600 -0.009 0.000 2.405 195 M HA 0.239 4.719 4.480 -0.000 0.000 0.292 195 M C -0.220 176.095 176.300 0.024 0.000 1.111 195 M CA -0.081 55.222 55.300 0.005 0.000 0.979 195 M CB 0.315 32.914 32.600 -0.000 0.000 1.426 195 M HN -0.018 nan 8.290 nan 0.000 0.509 196 V N -1.083 118.852 119.914 0.036 0.000 3.001 196 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 196 V C -0.872 175.262 176.094 0.067 0.000 1.099 196 V CA -1.026 61.309 62.300 0.060 0.000 0.989 196 V CB 2.784 34.650 31.823 0.070 0.000 1.040 196 V HN 0.165 nan 8.190 nan 0.000 0.434 197 K N 2.600 123.057 120.400 0.096 0.000 2.425 197 K HA 0.627 4.947 4.320 -0.000 0.000 0.259 197 K C -1.231 175.424 176.600 0.092 0.000 0.978 197 K CA -0.538 55.806 56.287 0.094 0.000 0.883 197 K CB 1.232 33.805 32.500 0.121 0.000 1.110 197 K HN 0.744 nan 8.250 nan 0.000 0.436 198 V N 5.899 125.853 119.914 0.067 0.000 2.427 198 V HA 0.214 4.334 4.120 -0.000 0.000 0.268 198 V C 0.207 176.332 176.094 0.052 0.000 1.046 198 V CA -0.189 62.148 62.300 0.061 0.000 0.970 198 V CB 0.568 32.422 31.823 0.051 0.000 1.001 198 V HN 0.748 nan 8.190 nan 0.000 0.476 199 Q N 2.379 122.212 119.800 0.054 0.000 2.333 199 Q HA 0.352 4.692 4.340 -0.000 0.000 0.266 199 Q C 1.379 177.399 176.000 0.034 0.000 1.053 199 Q CA -0.121 55.706 55.803 0.040 0.000 0.890 199 Q CB 1.596 30.357 28.738 0.039 0.000 1.337 199 Q HN 0.781 nan 8.270 nan 0.000 0.474 200 S N 0.541 116.256 115.700 0.025 0.000 2.370 200 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 200 S C 1.055 175.669 174.600 0.023 0.000 1.033 200 S CA 1.856 60.069 58.200 0.022 0.000 1.011 200 S CB -0.279 62.931 63.200 0.016 0.000 0.852 200 S HN 0.793 nan 8.310 nan 0.000 0.457 201 N N 1.742 120.456 118.700 0.024 0.000 2.187 201 N HA 0.163 4.903 4.740 -0.000 0.000 0.212 201 N C 0.338 175.865 175.510 0.029 0.000 1.152 201 N CA -0.282 52.782 53.050 0.023 0.000 0.872 201 N CB 0.169 38.667 38.487 0.018 0.000 1.025 201 N HN 0.688 nan 8.380 nan 0.000 0.514 202 R N -1.127 119.397 120.500 0.039 0.000 2.829 202 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 202 R C -2.461 173.880 176.300 0.068 0.000 1.006 202 R CA -0.512 55.617 56.100 0.050 0.000 0.844 202 R CB 0.199 30.533 30.300 0.056 0.000 1.309 202 R HN -0.184 nan 8.270 nan 0.000 0.494 203 V N 1.855 121.814 119.914 0.075 0.000 2.409 203 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 203 V C -0.741 175.427 176.094 0.123 0.000 1.020 203 V CA -0.675 61.681 62.300 0.093 0.000 0.848 203 V CB 1.082 32.950 31.823 0.076 0.000 0.990 203 V HN 0.760 nan 8.190 nan 0.000 0.430 204 H N 3.663 122.767 119.070 0.057 0.000 2.458 204 H HA 0.693 5.249 4.556 -0.000 0.000 0.330 204 H C -0.908 174.476 175.328 0.092 0.000 1.111 204 H CA -0.389 55.699 56.048 0.068 0.000 1.245 204 H CB 1.801 31.592 29.762 0.048 0.000 1.456 204 H HN 0.389 nan 8.280 nan 0.000 0.488 205 V N 6.614 126.293 119.914 -0.391 0.000 2.325 205 V HA 0.073 4.193 4.120 -0.000 0.000 0.280 205 V C 1.171 177.122 176.094 -0.238 0.000 1.016 205 V CA -0.593 61.620 62.300 -0.145 0.000 0.818 205 V CB 0.921 32.799 31.823 0.092 0.000 1.019 205 V HN 0.961 nan 8.190 nan 0.000 0.434 206 N N 3.951 122.613 118.700 -0.064 0.000 2.244 206 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 206 N C 1.844 177.355 175.510 0.001 0.000 1.016 206 N CA 1.338 54.412 53.050 0.039 0.000 0.866 206 N CB 0.299 38.857 38.487 0.118 0.000 0.980 206 N HN 0.744 nan 8.380 nan 0.000 0.430 207 A N 0.941 123.745 122.820 -0.027 0.000 1.972 207 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 207 A C 0.948 178.485 177.584 -0.079 0.000 1.169 207 A CA 0.835 52.840 52.037 -0.054 0.000 0.635 207 A CB -0.073 18.887 19.000 -0.066 0.000 0.810 207 A HN 0.279 nan 8.150 nan 0.000 0.446 208 L N -0.213 120.957 121.223 -0.088 0.000 2.370 208 L HA 0.414 4.754 4.340 -0.000 0.000 0.266 208 L C 0.003 176.917 176.870 0.074 0.000 1.002 208 L CA -0.808 53.977 54.840 -0.090 0.000 0.818 208 L CB 2.311 44.158 42.059 -0.353 0.000 1.325 208 L HN 0.206 nan 8.230 nan 0.000 0.418 209 S N -0.816 114.947 115.700 0.105 0.000 2.646 209 S HA 0.189 4.659 4.470 -0.000 0.000 0.276 209 S C 1.149 175.927 174.600 0.296 0.000 1.222 209 S CA -0.127 58.168 58.200 0.158 0.000 1.014 209 S CB 1.636 64.895 63.200 0.099 0.000 0.991 209 S HN 0.777 nan 8.310 nan 0.000 0.533 210 S N 1.037 116.875 115.700 0.229 0.000 2.380 210 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 210 S C 1.360 176.104 174.600 0.240 0.000 1.043 210 S CA 1.655 59.962 58.200 0.179 0.000 1.038 210 S CB -1.147 62.063 63.200 0.015 0.000 0.872 210 S HN 0.925 nan 8.310 nan 0.000 0.456 211 D N 1.517 122.019 120.400 0.170 0.000 2.378 211 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 211 D C 1.620 178.024 176.300 0.174 0.000 0.980 211 D CA 0.502 54.586 54.000 0.140 0.000 0.907 211 D CB -0.445 40.409 40.800 0.090 0.000 0.899 211 D HN 0.526 nan 8.370 nan 0.000 0.527 212 L N -1.203 120.157 121.223 0.228 0.000 2.585 212 L HA 0.173 4.513 4.340 -0.000 0.000 0.226 212 L C 1.564 178.563 176.870 0.215 0.000 1.113 212 L CA -0.236 54.726 54.840 0.203 0.000 0.876 212 L CB -0.185 41.946 42.059 0.119 0.000 1.072 212 L HN -0.177 nan 8.230 nan 0.000 0.468 213 F N 0.955 120.955 119.950 0.084 0.000 2.171 213 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 213 F C 2.629 178.415 175.800 -0.022 0.000 1.090 213 F CA 1.317 59.342 58.000 0.041 0.000 1.293 213 F CB -0.573 38.434 39.000 0.012 0.000 1.013 213 F HN 0.055 nan 8.300 nan 0.000 0.486 214 A N 0.037 122.956 122.820 0.165 0.000 2.019 214 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 214 A C 2.512 180.070 177.584 -0.044 0.000 1.164 214 A CA 1.683 53.749 52.037 0.048 0.000 0.644 214 A CB -1.529 17.500 19.000 0.048 0.000 0.805 214 A HN 0.401 nan 8.150 nan 0.000 0.449 215 G N -0.475 108.301 108.800 -0.042 0.000 2.534 215 G HA2 0.146 4.106 3.960 -0.000 0.000 0.217 215 G HA3 0.146 4.106 3.960 -0.000 0.000 0.217 215 G C 0.679 175.161 174.900 -0.697 0.000 1.128 215 G CA -0.003 44.997 45.100 -0.167 0.000 0.784 215 G HN 0.490 nan 8.290 nan 0.000 0.542 216 I N 1.963 122.074 120.570 -0.765 0.000 2.826 216 I HA 0.039 4.209 4.170 -0.000 0.000 0.295 216 I C -1.922 173.839 176.117 -0.593 0.000 1.213 216 I CA -1.412 59.317 61.300 -0.952 0.000 1.436 216 I CB 0.714 38.450 38.000 -0.439 0.000 1.348 216 I HN -0.051 nan 8.210 nan 0.000 0.570 217 P HA 0.005 nan 4.420 nan 0.000 0.265 217 P C -0.346 176.772 177.300 -0.303 0.000 1.193 217 P CA -0.024 62.856 63.100 -0.367 0.000 0.765 217 P CB 0.413 31.904 31.700 -0.348 0.000 0.823 218 T N 0.700 115.107 114.554 -0.245 0.000 2.934 218 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 218 T C 0.436 175.010 174.700 -0.209 0.000 1.005 218 T CA -0.918 61.056 62.100 -0.211 0.000 1.041 218 T CB 0.521 69.297 68.868 -0.153 0.000 1.042 218 T HN 0.311 nan 8.240 nan 0.000 0.505 219 I N -0.720 119.729 120.570 -0.200 0.000 2.488 219 I HA 0.470 4.640 4.170 -0.000 0.000 0.299 219 I C 0.992 177.045 176.117 -0.106 0.000 0.984 219 I CA -1.249 59.946 61.300 -0.175 0.000 1.250 219 I CB 1.436 39.312 38.000 -0.207 0.000 1.389 219 I HN 0.617 nan 8.210 nan 0.000 0.488 220 K N 2.178 122.527 120.400 -0.085 0.000 2.002 220 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 220 K C 0.935 177.520 176.600 -0.026 0.000 1.048 220 K CA 1.328 57.582 56.287 -0.055 0.000 0.930 220 K CB -0.151 32.320 32.500 -0.048 0.000 0.714 220 K HN 0.696 nan 8.250 nan 0.000 0.438 221 S N 0.373 116.069 115.700 -0.006 0.000 2.451 221 S HA 0.245 4.715 4.470 -0.000 0.000 0.301 221 S C -2.288 172.355 174.600 0.072 0.000 1.116 221 S CA -1.938 56.276 58.200 0.023 0.000 1.093 221 S CB 1.362 64.577 63.200 0.026 0.000 1.017 221 S HN -0.160 nan 8.310 nan 0.000 0.482 222 P HA 0.029 nan 4.420 nan 0.000 0.225 222 P C 0.881 178.309 177.300 0.212 0.000 1.148 222 P CA 0.749 63.931 63.100 0.138 0.000 0.779 222 P CB 0.219 31.964 31.700 0.074 0.000 0.780 223 T N -1.733 112.885 114.554 0.108 0.000 3.054 223 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 223 T C 0.146 174.816 174.700 -0.050 0.000 1.035 223 T CA -0.251 61.818 62.100 -0.052 0.000 0.941 223 T CB -0.133 68.682 68.868 -0.089 0.000 1.026 223 T HN 0.248 nan 8.240 nan 0.000 0.533 224 E N -0.924 119.407 120.200 0.220 0.000 2.430 224 E HA 0.651 5.000 4.350 -0.000 0.000 0.279 224 E C -1.837 174.943 176.600 0.301 0.000 1.003 224 E CA -1.089 55.465 56.400 0.258 0.000 0.801 224 E CB 1.822 31.577 29.700 0.092 0.000 1.313 224 E HN -0.039 nan 8.360 nan 0.000 0.459 225 V N 1.304 121.352 119.914 0.223 0.000 2.686 225 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 225 V C -0.588 175.510 176.094 0.007 0.000 1.065 225 V CA 0.159 62.463 62.300 0.006 0.000 0.894 225 V CB 2.022 33.720 31.823 -0.209 0.000 1.004 225 V HN 0.964 nan 8.190 nan 0.000 0.424 226 T N 4.012 118.544 114.554 -0.037 0.000 2.902 226 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 226 T C 1.304 175.993 174.700 -0.019 0.000 0.992 226 T CA -0.482 61.607 62.100 -0.018 0.000 1.015 226 T CB 1.245 70.094 68.868 -0.032 0.000 1.044 226 T HN 0.552 nan 8.240 nan 0.000 0.520 227 L N 0.711 121.939 121.223 0.008 0.000 2.079 227 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 227 L C 2.550 179.424 176.870 0.006 0.000 1.081 227 L CA 0.990 55.844 54.840 0.023 0.000 0.752 227 L CB -0.769 41.309 42.059 0.033 0.000 0.896 227 L HN 0.612 nan 8.230 nan 0.000 0.433 228 L N 0.125 121.337 121.223 -0.018 0.000 2.017 228 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 228 L C 2.410 179.195 176.870 -0.142 0.000 1.073 228 L CA 1.828 56.635 54.840 -0.053 0.000 0.745 228 L CB -0.479 41.535 42.059 -0.074 0.000 0.894 228 L HN 0.223 nan 8.230 nan 0.000 0.432 229 E N -0.675 119.432 120.200 -0.155 0.000 2.106 229 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 229 E C 2.021 178.507 176.600 -0.189 0.000 0.984 229 E CA 1.308 57.579 56.400 -0.216 0.000 0.806 229 E CB -0.179 29.391 29.700 -0.216 0.000 0.750 229 E HN 0.624 nan 8.360 nan 0.000 0.458 230 E N 0.915 121.048 120.200 -0.111 0.000 2.085 230 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 230 E C 1.649 178.273 176.600 0.040 0.000 0.994 230 E CA 1.278 57.670 56.400 -0.013 0.000 0.801 230 E CB -0.069 29.702 29.700 0.118 0.000 0.743 230 E HN 0.177 nan 8.360 nan 0.000 0.453 231 D N 0.417 120.838 120.400 0.035 0.000 2.117 231 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 231 D C 1.766 178.122 176.300 0.094 0.000 0.987 231 D CA 1.089 55.148 54.000 0.099 0.000 0.829 231 D CB 0.117 41.012 40.800 0.158 0.000 0.961 231 D HN 0.004 nan 8.370 nan 0.000 0.460 232 K N -0.215 120.132 120.400 -0.088 0.000 2.057 232 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 232 K C 2.179 178.740 176.600 -0.065 0.000 1.049 232 K CA 0.705 56.856 56.287 -0.226 0.000 0.931 232 K CB -0.027 32.133 32.500 -0.567 0.000 0.714 232 K HN 0.220 nan 8.250 nan 0.000 0.440 233 I N 0.625 121.140 120.570 -0.091 0.000 2.163 233 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 233 I C 2.432 178.595 176.117 0.076 0.000 1.081 233 I CA 0.980 62.245 61.300 -0.058 0.000 1.353 233 I CB -0.289 37.620 38.000 -0.151 0.000 1.054 233 I HN 0.230 nan 8.210 nan 0.000 0.407 234 C N 0.788 120.153 119.300 0.109 0.000 2.429 234 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 234 C C 2.956 178.017 174.990 0.118 0.000 1.262 234 C CA 0.996 60.089 59.018 0.124 0.000 1.733 234 C CB -1.755 26.058 27.740 0.121 0.000 2.010 234 C HN 0.680 nan 8.230 nan 0.000 0.483 235 G N -1.253 107.638 108.800 0.151 0.000 2.418 235 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 235 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 235 G C 1.405 176.407 174.900 0.170 0.000 1.158 235 G CA 0.993 46.194 45.100 0.169 0.000 0.771 235 G HN 0.590 nan 8.290 nan 0.000 0.545 236 Y N 1.149 121.489 120.300 0.066 0.000 2.145 236 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 236 Y C 2.815 178.713 175.900 -0.003 0.000 1.145 236 Y CA 1.647 59.769 58.100 0.037 0.000 1.148 236 Y CB -0.270 38.183 38.460 -0.012 0.000 0.981 236 Y HN 0.036 nan 8.280 nan 0.000 0.507 237 V N 0.460 120.475 119.914 0.169 0.000 2.295 237 V HA -0.316 3.803 4.120 -0.000 0.000 0.246 237 V C 2.676 178.739 176.094 -0.051 0.000 1.049 237 V CA 1.879 64.197 62.300 0.029 0.000 1.024 237 V CB -1.594 30.252 31.823 0.038 0.000 0.648 237 V HN 0.559 nan 8.190 nan 0.000 0.447 238 A N 0.558 123.370 122.820 -0.013 0.000 1.972 238 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 238 A C 2.390 179.935 177.584 -0.065 0.000 1.169 238 A CA 1.779 53.797 52.037 -0.031 0.000 0.635 238 A CB -1.158 17.839 19.000 -0.005 0.000 0.810 238 A HN 0.548 nan 8.150 nan 0.000 0.446 239 G N -0.516 108.249 108.800 -0.059 0.000 2.448 239 G HA2 0.016 3.976 3.960 -0.000 0.000 0.219 239 G HA3 0.016 3.976 3.960 -0.000 0.000 0.219 239 G C 1.430 176.274 174.900 -0.093 0.000 1.127 239 G CA 1.156 46.228 45.100 -0.046 0.000 0.766 239 G HN 0.698 nan 8.290 nan 0.000 0.552 240 G N 0.886 109.592 108.800 -0.157 0.000 2.448 240 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 240 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 240 G C 1.741 176.579 174.900 -0.104 0.000 1.127 240 G CA 0.613 45.628 45.100 -0.142 0.000 0.766 240 G HN 0.447 nan 8.290 nan 0.000 0.552 241 L N -0.465 120.690 121.223 -0.113 0.000 2.042 241 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 241 L C 2.870 179.656 176.870 -0.140 0.000 1.076 241 L CA 1.742 56.521 54.840 -0.102 0.000 0.749 241 L CB -0.269 41.735 42.059 -0.092 0.000 0.893 241 L HN 0.329 nan 8.230 nan 0.000 0.432 242 M N -1.696 117.751 119.600 -0.255 0.000 2.299 242 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 242 M C 1.959 178.073 176.300 -0.310 0.000 1.095 242 M CA 1.520 56.598 55.300 -0.371 0.000 1.165 242 M CB 0.089 32.284 32.600 -0.676 0.000 1.349 242 M HN 0.068 nan 8.290 nan 0.000 0.446 243 Y N -0.276 119.984 120.300 -0.067 0.000 2.544 243 Y HA 0.276 4.826 4.550 0.000 0.000 0.286 243 Y C 2.129 177.990 175.900 -0.065 0.000 1.141 243 Y CA 0.615 58.675 58.100 -0.068 0.000 1.299 243 Y CB -0.621 37.785 38.460 -0.090 0.000 1.030 243 Y HN 0.343 nan 8.280 nan 0.000 0.543 244 A N -0.679 122.169 122.820 0.048 0.000 2.390 244 A HA 0.481 4.801 4.320 -0.000 0.000 0.232 244 A C 2.245 179.840 177.584 0.019 0.000 1.233 244 A CA 0.594 52.646 52.037 0.024 0.000 0.907 244 A CB -0.572 18.422 19.000 -0.010 0.000 0.967 244 A HN 0.245 nan 8.150 nan 0.000 0.512 245 A N 1.690 124.514 122.820 0.006 0.000 1.940 245 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 245 A C 0.154 177.749 177.584 0.018 0.000 1.190 245 A CA 2.373 54.412 52.037 0.003 0.000 0.647 245 A CB -1.721 17.270 19.000 -0.014 0.000 0.821 245 A HN 0.440 nan 8.150 nan 0.000 0.457 246 P HA -0.136 nan 4.420 nan 0.000 0.218 246 P C 1.018 178.335 177.300 0.029 0.000 1.148 246 P CA 1.556 64.672 63.100 0.028 0.000 0.822 246 P CB -0.038 31.682 31.700 0.033 0.000 0.784 247 K N -1.239 119.181 120.400 0.033 0.000 2.361 247 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 247 K C 1.153 177.778 176.600 0.043 0.000 1.039 247 K CA -0.059 56.252 56.287 0.039 0.000 1.001 247 K CB 0.054 32.581 32.500 0.045 0.000 0.795 247 K HN 0.048 nan 8.250 nan 0.000 0.495 248 R N 2.377 122.900 120.500 0.038 0.000 2.442 248 R HA 0.053 4.393 4.340 -0.000 0.000 0.291 248 R C -0.502 175.824 176.300 0.044 0.000 1.069 248 R CA 0.176 56.303 56.100 0.045 0.000 1.022 248 R CB 0.521 30.843 30.300 0.036 0.000 0.976 248 R HN -0.058 nan 8.270 nan 0.000 0.443 249 K N 0.000 120.433 120.400 0.055 0.000 2.780 249 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 249 K CA 0.000 56.314 56.287 0.045 0.000 0.838 249 K CB 0.000 32.529 32.500 0.048 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543