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 1aij_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 LMYAAPKRKS VVAAML 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 0.000 176.315 176.300 0.025 0.000 2.045 11 D CA 0.000 54.009 54.000 0.015 0.000 0.868 11 D CB 0.000 40.809 40.800 0.016 0.000 0.688 12 L N 2.833 124.071 121.223 0.024 0.000 2.012 12 L HA -0.104 4.237 4.340 0.000 0.000 0.210 12 L C 2.590 179.484 176.870 0.040 0.000 1.073 12 L CA 2.653 57.511 54.840 0.030 0.000 0.748 12 L CB -1.504 40.567 42.059 0.020 0.000 0.891 12 L HN 0.681 nan 8.230 nan 0.000 0.431 13 A N -1.137 121.704 122.820 0.035 0.000 1.978 13 A HA -0.181 4.139 4.320 0.000 0.000 0.220 13 A C 2.417 180.044 177.584 0.070 0.000 1.170 13 A CA 1.901 53.963 52.037 0.041 0.000 0.636 13 A CB -0.475 18.543 19.000 0.030 0.000 0.810 13 A HN 0.548 nan 8.150 nan 0.000 0.448 14 S N -0.387 115.355 115.700 0.070 0.000 2.368 14 S HA -0.116 4.354 4.470 0.000 0.000 0.224 14 S C 1.839 176.520 174.600 0.136 0.000 1.029 14 S CA 1.308 59.562 58.200 0.091 0.000 0.988 14 S CB -0.466 62.765 63.200 0.051 0.000 0.838 14 S HN 0.507 nan 8.310 nan 0.000 0.462 15 L N 2.173 123.466 121.223 0.115 0.000 2.046 15 L HA 0.040 4.380 4.340 0.000 0.000 0.208 15 L C 2.384 179.375 176.870 0.201 0.000 1.077 15 L CA 1.762 56.699 54.840 0.163 0.000 0.747 15 L CB -1.125 40.999 42.059 0.108 0.000 0.896 15 L HN 0.236 nan 8.230 nan 0.000 0.432 16 A N -0.267 122.635 122.820 0.136 0.000 1.865 16 A HA -0.265 4.055 4.320 0.000 0.000 0.217 16 A C 2.304 179.992 177.584 0.173 0.000 1.191 16 A CA 2.273 54.381 52.037 0.119 0.000 0.623 16 A CB -1.093 17.944 19.000 0.061 0.000 0.826 16 A HN 0.486 nan 8.150 nan 0.000 0.444 17 I N -1.922 118.765 120.570 0.195 0.000 2.394 17 I HA -0.185 3.985 4.170 0.000 0.000 0.251 17 I C 2.175 178.565 176.117 0.455 0.000 1.136 17 I CA 1.372 62.835 61.300 0.271 0.000 1.425 17 I CB -0.469 37.688 38.000 0.263 0.000 1.079 17 I HN 0.493 nan 8.210 nan 0.000 0.425 18 Y N 0.781 121.251 120.300 0.283 0.000 2.145 18 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 18 Y C 2.622 178.678 175.900 0.259 0.000 1.145 18 Y CA 1.947 60.216 58.100 0.282 0.000 1.148 18 Y CB -0.737 37.820 38.460 0.162 0.000 0.981 18 Y HN 0.187 nan 8.280 nan 0.000 0.507 19 S N 0.268 116.043 115.700 0.126 0.000 2.368 19 S HA -0.203 4.267 4.470 0.000 0.000 0.225 19 S C 1.802 176.418 174.600 0.026 0.000 1.030 19 S CA 1.360 59.562 58.200 0.004 0.000 0.999 19 S CB -0.934 62.312 63.200 0.075 0.000 0.844 19 S HN 0.580 nan 8.310 nan 0.000 0.459 20 F N 1.049 120.983 119.950 -0.026 0.000 2.095 20 F HA -0.124 4.404 4.527 0.000 0.000 0.298 20 F C 1.791 177.543 175.800 -0.080 0.000 1.104 20 F CA 1.311 59.259 58.000 -0.087 0.000 1.232 20 F CB -0.512 38.345 39.000 -0.238 0.000 0.987 20 F HN 0.212 nan 8.300 nan 0.000 0.475 21 W N 0.246 121.572 121.300 0.044 0.000 2.374 21 W HA -0.197 4.463 4.660 0.000 0.000 0.288 21 W C 2.225 178.639 176.519 -0.175 0.000 1.218 21 W CA 0.405 57.715 57.345 -0.057 0.000 1.245 21 W CB -0.321 29.167 29.460 0.047 0.000 1.126 21 W HN -0.000 nan 8.180 nan 0.000 0.545 22 I N -0.693 119.861 120.570 -0.027 0.000 2.202 22 I HA -0.279 3.891 4.170 0.000 0.000 0.242 22 I C 2.230 178.290 176.117 -0.094 0.000 1.091 22 I CA 1.408 62.646 61.300 -0.104 0.000 1.368 22 I CB -1.906 35.974 38.000 -0.200 0.000 1.058 22 I HN 0.011 nan 8.210 nan 0.000 0.410 23 F N 1.906 121.697 119.950 -0.266 0.000 2.069 23 F HA -0.274 4.253 4.527 0.000 0.000 0.298 23 F C 2.404 178.017 175.800 -0.313 0.000 1.113 23 F CA 1.644 59.471 58.000 -0.290 0.000 1.214 23 F CB -0.581 38.203 39.000 -0.360 0.000 0.978 23 F HN -0.006 nan 8.300 nan 0.000 0.474 24 L N 0.885 121.761 121.223 -0.577 0.000 2.042 24 L HA -0.073 4.267 4.340 0.000 0.000 0.210 24 L C 2.488 179.193 176.870 -0.275 0.000 1.076 24 L CA 2.050 56.557 54.840 -0.556 0.000 0.749 24 L CB -1.404 40.331 42.059 -0.539 0.000 0.893 24 L HN 0.234 nan 8.230 nan 0.000 0.432 25 A N -0.691 122.052 122.820 -0.127 0.000 1.902 25 A HA -0.091 4.229 4.320 0.000 0.000 0.217 25 A C 2.347 179.902 177.584 -0.049 0.000 1.181 25 A CA 1.603 53.624 52.037 -0.025 0.000 0.623 25 A CB -1.549 17.453 19.000 0.004 0.000 0.818 25 A HN 0.521 nan 8.150 nan 0.000 0.443 26 G N -0.277 108.434 108.800 -0.148 0.000 2.421 26 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 26 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 26 G C 1.496 176.335 174.900 -0.101 0.000 1.171 26 G CA 1.180 46.206 45.100 -0.124 0.000 0.775 26 G HN 0.489 nan 8.290 nan 0.000 0.543 27 L N 0.739 121.753 121.223 -0.348 0.000 2.046 27 L HA 0.077 4.417 4.340 0.000 0.000 0.208 27 L C 2.654 179.497 176.870 -0.045 0.000 1.077 27 L CA 1.356 56.033 54.840 -0.272 0.000 0.747 27 L CB -0.334 41.374 42.059 -0.585 0.000 0.896 27 L HN 0.271 nan 8.230 nan 0.000 0.432 28 I N -1.865 118.671 120.570 -0.056 0.000 2.315 28 I HA -0.314 3.856 4.170 0.000 0.000 0.248 28 I C 2.312 178.433 176.117 0.006 0.000 1.117 28 I CA 1.342 62.628 61.300 -0.023 0.000 1.404 28 I CB -0.425 37.588 38.000 0.020 0.000 1.071 28 I HN 0.328 nan 8.210 nan 0.000 0.419 29 Y N 0.879 121.191 120.300 0.020 0.000 2.145 29 Y HA -0.386 4.164 4.550 0.000 0.000 0.286 29 Y C 2.650 178.547 175.900 -0.004 0.000 1.145 29 Y CA 1.962 60.130 58.100 0.114 0.000 1.148 29 Y CB -0.625 37.941 38.460 0.177 0.000 0.981 29 Y HN 0.219 nan 8.280 nan 0.000 0.507 30 Y N 0.400 120.723 120.300 0.039 0.000 2.097 30 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 30 Y C 2.087 177.882 175.900 -0.174 0.000 1.152 30 Y CA 2.155 60.215 58.100 -0.066 0.000 1.136 30 Y CB -0.895 37.541 38.460 -0.040 0.000 0.975 30 Y HN 0.176 nan 8.280 nan 0.000 0.498 31 L N -0.064 120.908 121.223 -0.417 0.000 2.042 31 L HA -0.241 4.099 4.340 0.000 0.000 0.210 31 L C 2.601 179.173 176.870 -0.497 0.000 1.076 31 L CA 1.892 56.420 54.840 -0.520 0.000 0.749 31 L CB -0.669 41.233 42.059 -0.262 0.000 0.893 31 L HN 0.278 nan 8.230 nan 0.000 0.432 32 Q N 0.016 119.491 119.800 -0.542 0.000 2.123 32 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 32 Q C 2.175 177.759 176.000 -0.693 0.000 0.966 32 Q CA 2.267 57.654 55.803 -0.694 0.000 0.845 32 Q CB -0.299 27.743 28.738 -1.160 0.000 0.907 32 Q HN 0.591 nan 8.270 nan 0.000 0.439 33 T N -2.054 112.102 114.554 -0.663 0.000 2.777 33 T HA -0.131 4.219 4.350 0.000 0.000 0.266 33 T C 1.661 176.116 174.700 -0.408 0.000 1.040 33 T CA 1.280 63.074 62.100 -0.509 0.000 1.141 33 T CB -0.411 68.186 68.868 -0.452 0.000 0.868 33 T HN 0.205 nan 8.240 nan 0.000 0.444 34 E N 1.958 121.892 120.200 -0.444 0.000 2.160 34 E HA -0.082 4.268 4.350 0.000 0.000 0.195 34 E C 1.775 178.198 176.600 -0.295 0.000 0.991 34 E CA 0.910 57.078 56.400 -0.386 0.000 0.810 34 E CB -0.503 28.835 29.700 -0.603 0.000 0.742 34 E HN 0.527 nan 8.360 nan 0.000 0.466 35 N N -0.530 117.971 118.700 -0.330 0.000 2.370 35 N HA 0.041 4.781 4.740 0.000 0.000 0.198 35 N C 0.293 175.650 175.510 -0.255 0.000 1.156 35 N CA 0.212 53.115 53.050 -0.246 0.000 0.839 35 N CB 0.190 38.535 38.487 -0.237 0.000 0.989 35 N HN 0.292 nan 8.380 nan 0.000 0.468 36 M N -0.559 118.830 119.600 -0.351 0.000 2.404 36 M HA 0.191 4.671 4.480 0.000 0.000 0.271 36 M C 1.191 177.399 176.300 -0.153 0.000 1.128 36 M CA -0.033 54.985 55.300 -0.470 0.000 0.982 36 M CB 0.502 32.623 32.600 -0.799 0.000 1.445 36 M HN -0.100 nan 8.290 nan 0.000 0.495 37 R N 0.608 121.058 120.500 -0.084 0.000 2.316 37 R HA 0.037 4.377 4.340 0.000 0.000 0.202 37 R C -0.078 176.254 176.300 0.053 0.000 1.029 37 R CA 0.718 56.813 56.100 -0.008 0.000 1.018 37 R CB 0.148 30.448 30.300 0.001 0.000 0.888 37 R HN 0.276 nan 8.270 nan 0.000 0.471 38 E N -1.038 119.212 120.200 0.084 0.000 2.317 38 E HA 0.274 4.624 4.350 0.000 0.000 0.270 38 E C 0.332 177.032 176.600 0.167 0.000 0.885 38 E CA -0.208 56.249 56.400 0.095 0.000 0.760 38 E CB 1.935 31.672 29.700 0.061 0.000 1.227 38 E HN 0.124 nan 8.360 nan 0.000 0.434 39 G N 1.493 110.349 108.800 0.094 0.000 2.234 39 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 39 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 39 G C -0.311 174.543 174.900 -0.077 0.000 0.987 39 G CA 0.459 45.561 45.100 0.003 0.000 0.625 39 G HN 0.374 nan 8.290 nan 0.000 0.532 40 Y N 1.264 121.551 120.300 -0.022 0.000 2.377 40 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 40 Y C -1.867 174.026 175.900 -0.012 0.000 1.011 40 Y CA -2.403 55.687 58.100 -0.017 0.000 1.093 40 Y CB 1.520 39.968 38.460 -0.019 0.000 1.201 40 Y HN -0.023 nan 8.280 nan 0.000 0.455 41 P HA 0.218 nan 4.420 nan 0.000 0.274 41 P C -0.778 176.482 177.300 -0.066 0.000 1.231 41 P CA -0.449 62.691 63.100 0.066 0.000 0.790 41 P CB 0.696 32.425 31.700 0.048 0.000 0.951 42 L N 1.717 122.872 121.223 -0.113 0.000 2.439 42 L HA 0.243 4.583 4.340 0.000 0.000 0.269 42 L C 0.885 177.699 176.870 -0.093 0.000 1.179 42 L CA 0.186 54.915 54.840 -0.185 0.000 0.828 42 L CB 0.095 42.046 42.059 -0.179 0.000 1.106 42 L HN 0.387 nan 8.230 nan 0.000 0.467 43 E N 1.407 121.549 120.200 -0.097 0.000 2.299 43 E HA 0.358 4.708 4.350 0.000 0.000 0.265 43 E C -1.027 175.542 176.600 -0.052 0.000 0.911 43 E CA -0.976 55.388 56.400 -0.061 0.000 0.789 43 E CB 1.574 31.237 29.700 -0.063 0.000 1.246 43 E HN 0.491 nan 8.360 nan 0.000 0.427 44 N N 1.013 119.696 118.700 -0.028 0.000 2.408 44 N HA 0.019 4.759 4.740 0.000 0.000 0.260 44 N C 0.243 175.747 175.510 -0.010 0.000 1.242 44 N CA -0.004 53.039 53.050 -0.012 0.000 0.959 44 N CB 0.537 39.026 38.487 0.004 0.000 1.201 44 N HN 0.516 nan 8.380 nan 0.000 0.511 45 E N -0.123 120.088 120.200 0.019 0.000 2.533 45 E HA -0.130 4.220 4.350 0.000 0.000 0.203 45 E C -0.095 176.539 176.600 0.056 0.000 1.101 45 E CA 0.606 57.028 56.400 0.037 0.000 0.894 45 E CB -0.086 29.710 29.700 0.161 0.000 0.843 45 E HN 0.479 nan 8.360 nan 0.000 0.552 46 D N -2.173 118.245 120.400 0.030 0.000 2.620 46 D HA 0.093 4.733 4.640 0.000 0.000 0.260 46 D C 1.125 177.426 176.300 0.001 0.000 1.367 46 D CA 0.369 54.386 54.000 0.029 0.000 0.805 46 D CB 0.591 41.413 40.800 0.037 0.000 1.096 46 D HN 0.144 nan 8.370 nan 0.000 0.488 47 G N 1.452 110.242 108.800 -0.017 0.000 2.253 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 47 G C 0.654 175.544 174.900 -0.017 0.000 0.998 47 G CA 0.585 45.671 45.100 -0.024 0.000 0.621 47 G HN 0.664 nan 8.290 nan 0.000 0.524 48 T N 0.660 115.209 114.554 -0.009 0.000 2.900 48 T HA 0.503 4.853 4.350 0.000 0.000 0.307 48 T C -2.322 172.372 174.700 -0.009 0.000 1.065 48 T CA -0.939 61.158 62.100 -0.005 0.000 1.105 48 T CB 1.505 70.374 68.868 0.001 0.000 0.979 48 T HN 0.154 nan 8.240 nan 0.000 0.544 49 P HA 0.316 nan 4.420 nan 0.000 0.267 49 P C -0.442 176.856 177.300 -0.004 0.000 1.205 49 P CA -0.171 62.925 63.100 -0.005 0.000 0.765 49 P CB 0.157 31.859 31.700 0.003 0.000 0.828 50 A N 3.756 126.571 122.820 -0.009 0.000 2.425 50 A HA 0.431 4.751 4.320 0.000 0.000 0.249 50 A C 1.602 179.189 177.584 0.005 0.000 1.084 50 A CA 0.342 52.376 52.037 -0.006 0.000 0.781 50 A CB -0.039 18.952 19.000 -0.015 0.000 1.019 50 A HN 0.581 nan 8.150 nan 0.000 0.490 51 A N 2.091 124.915 122.820 0.007 0.000 1.898 51 A HA -0.073 4.247 4.320 0.000 0.000 0.216 51 A C 1.265 178.858 177.584 0.015 0.000 1.181 51 A CA 1.615 53.658 52.037 0.010 0.000 0.620 51 A CB -0.463 18.542 19.000 0.009 0.000 0.819 51 A HN 0.824 nan 8.150 nan 0.000 0.442 52 N N 0.644 119.353 118.700 0.014 0.000 2.437 52 N HA 0.159 4.899 4.740 0.000 0.000 0.243 52 N C 0.151 175.682 175.510 0.035 0.000 1.041 52 N CA -0.115 52.948 53.050 0.021 0.000 0.940 52 N CB 0.734 39.231 38.487 0.017 0.000 1.133 52 N HN 0.197 nan 8.380 nan 0.000 0.506 53 Q N 2.286 122.117 119.800 0.051 0.000 2.280 53 Q HA 0.242 4.583 4.340 0.000 0.000 0.201 53 Q C 0.676 176.749 176.000 0.122 0.000 0.890 53 Q CA 0.097 55.955 55.803 0.092 0.000 0.947 53 Q CB 0.007 28.800 28.738 0.091 0.000 1.081 53 Q HN 0.870 nan 8.270 nan 0.000 0.502 54 G N 2.600 111.449 108.800 0.081 0.000 2.855 54 G HA2 -0.211 3.749 3.960 0.000 0.000 0.352 54 G HA3 -0.211 3.749 3.960 0.000 0.000 0.352 54 G C -1.896 173.008 174.900 0.007 0.000 1.415 54 G CA -0.186 44.957 45.100 0.072 0.000 0.871 54 G HN 0.174 nan 8.290 nan 0.000 0.543 55 P HA 0.289 nan 4.420 nan 0.000 0.255 55 P C -0.105 176.965 177.300 -0.383 0.000 1.248 55 P CA 0.442 63.375 63.100 -0.279 0.000 0.807 55 P CB 0.131 31.589 31.700 -0.403 0.000 1.150 56 F N 3.071 123.008 119.950 -0.021 0.000 2.458 56 F HA 0.448 4.975 4.527 0.000 0.000 0.336 56 F C -1.724 174.000 175.800 -0.126 0.000 1.114 56 F CA -2.716 55.204 58.000 -0.134 0.000 0.987 56 F CB 1.044 39.877 39.000 -0.278 0.000 1.130 56 F HN -0.166 nan 8.300 nan 0.000 0.458 57 P HA 0.252 nan 4.420 nan 0.000 0.276 57 P C -0.694 176.579 177.300 -0.045 0.000 1.252 57 P CA -0.452 62.662 63.100 0.023 0.000 0.802 57 P CB 1.316 33.053 31.700 0.061 0.000 1.035 58 L N 2.317 123.523 121.223 -0.028 0.000 2.416 58 L HA 0.210 4.550 4.340 0.000 0.000 0.272 58 L C -1.363 175.475 176.870 -0.053 0.000 1.161 58 L CA -1.653 53.153 54.840 -0.056 0.000 0.845 58 L CB -0.034 42.018 42.059 -0.010 0.000 1.119 58 L HN 0.344 nan 8.230 nan 0.000 0.464 59 P HA 0.068 nan 4.420 nan 0.000 0.270 59 P C -1.170 176.113 177.300 -0.028 0.000 1.223 59 P CA -0.582 62.484 63.100 -0.056 0.000 0.785 59 P CB 0.532 32.179 31.700 -0.089 0.000 0.923 60 K N 1.844 122.237 120.400 -0.012 0.000 2.258 60 K HA 0.374 4.694 4.320 0.000 0.000 0.264 60 K C -2.367 174.215 176.600 -0.029 0.000 1.007 60 K CA -1.557 54.723 56.287 -0.011 0.000 0.941 60 K CB -0.987 31.512 32.500 -0.002 0.000 0.966 60 K HN 0.230 nan 8.250 nan 0.000 0.480 61 P HA 0.010 nan 4.420 nan 0.000 0.271 61 P C -1.357 175.891 177.300 -0.085 0.000 1.218 61 P CA -0.222 62.847 63.100 -0.051 0.000 0.780 61 P CB 0.588 32.267 31.700 -0.036 0.000 0.901 62 K N -0.152 120.164 120.400 -0.140 0.000 2.328 62 K HA 0.762 5.082 4.320 0.000 0.000 0.246 62 K C -1.187 175.228 176.600 -0.307 0.000 0.955 62 K CA -0.705 55.438 56.287 -0.239 0.000 0.817 62 K CB 1.411 33.714 32.500 -0.329 0.000 1.208 62 K HN 0.158 nan 8.250 nan 0.000 0.432 63 T N 2.315 116.674 114.554 -0.324 0.000 2.841 63 T HA 0.429 4.779 4.350 0.000 0.000 0.285 63 T C -1.213 173.315 174.700 -0.288 0.000 0.991 63 T CA -0.559 61.398 62.100 -0.238 0.000 0.966 63 T CB 0.224 69.037 68.868 -0.092 0.000 0.962 63 T HN 0.360 nan 8.240 nan 0.000 0.438 64 F N 2.686 122.639 119.950 0.004 0.000 2.411 64 F HA 0.497 5.024 4.527 0.000 0.000 0.350 64 F C 0.638 176.440 175.800 0.003 0.000 1.114 64 F CA -1.221 56.781 58.000 0.003 0.000 1.135 64 F CB 0.533 39.535 39.000 0.004 0.000 1.120 64 F HN 0.369 nan 8.300 nan 0.000 0.495 65 I N 5.296 125.967 120.570 0.170 0.000 2.301 65 I HA 0.176 4.346 4.170 0.000 0.000 0.292 65 I C -0.407 175.765 176.117 0.092 0.000 1.046 65 I CA -0.232 61.125 61.300 0.095 0.000 1.282 65 I CB 0.347 38.377 38.000 0.051 0.000 1.409 65 I HN 0.355 nan 8.210 nan 0.000 0.484 66 L N 8.316 129.586 121.223 0.078 0.000 2.326 66 L HA 0.419 4.760 4.340 0.000 0.000 0.278 66 L C -2.083 174.807 176.870 0.033 0.000 1.092 66 L CA -1.868 53.006 54.840 0.056 0.000 0.810 66 L CB 0.288 42.380 42.059 0.055 0.000 1.153 66 L HN 0.297 nan 8.230 nan 0.000 0.439 67 P HA 0.052 nan 4.420 nan 0.000 0.272 67 P C -0.386 176.932 177.300 0.029 0.000 1.240 67 P CA -0.129 62.950 63.100 -0.036 0.000 0.791 67 P CB 0.236 31.924 31.700 -0.022 0.000 0.978 68 H N 0.355 119.440 119.070 0.024 0.000 2.713 68 H HA -0.179 4.377 4.556 0.000 0.000 0.311 68 H C 1.081 176.425 175.328 0.028 0.000 1.175 68 H CA 1.218 57.283 56.048 0.028 0.000 1.143 68 H CB -1.885 27.896 29.762 0.032 0.000 1.434 68 H HN 0.938 nan 8.280 nan 0.000 0.418 69 G N 0.503 109.350 108.800 0.079 0.000 2.221 69 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 69 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 69 G C 1.061 175.999 174.900 0.063 0.000 1.041 69 G CA 0.446 45.584 45.100 0.064 0.000 0.807 69 G HN 0.503 nan 8.290 nan 0.000 0.502 70 R N -0.108 120.430 120.500 0.064 0.000 2.334 70 R HA 0.382 4.723 4.340 0.000 0.000 0.216 70 R C 1.679 178.008 176.300 0.048 0.000 0.905 70 R CA 0.978 57.111 56.100 0.056 0.000 1.064 70 R CB 0.132 30.469 30.300 0.061 0.000 1.046 70 R HN 1.571 nan 8.270 nan 0.000 0.508 71 G N 0.968 109.795 108.800 0.045 0.000 2.499 71 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 71 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 71 G C -0.311 174.621 174.900 0.053 0.000 1.251 71 G CA -0.151 44.975 45.100 0.043 0.000 0.917 71 G HN 0.307 nan 8.290 nan 0.000 0.580 72 T N -1.968 112.622 114.554 0.059 0.000 2.883 72 T HA 0.726 5.077 4.350 0.000 0.000 0.296 72 T C -0.756 174.003 174.700 0.099 0.000 1.117 72 T CA -0.548 61.600 62.100 0.080 0.000 1.006 72 T CB 2.328 71.230 68.868 0.056 0.000 1.191 72 T HN 1.546 nan 8.240 nan 0.000 0.508 73 L N 1.454 122.771 121.223 0.156 0.000 2.409 73 L HA 0.616 4.956 4.340 0.000 0.000 0.272 73 L C -1.194 175.770 176.870 0.158 0.000 0.980 73 L CA -0.427 54.522 54.840 0.182 0.000 0.826 73 L CB 2.031 44.252 42.059 0.270 0.000 1.268 73 L HN 0.971 nan 8.230 nan 0.000 0.407 74 T N 4.432 119.038 114.554 0.087 0.000 2.786 74 T HA 0.584 4.934 4.350 0.000 0.000 0.283 74 T C -0.453 174.272 174.700 0.042 0.000 0.992 74 T CA -0.395 61.721 62.100 0.026 0.000 0.954 74 T CB 1.625 70.498 68.868 0.009 0.000 0.934 74 T HN 0.437 nan 8.240 nan 0.000 0.440 75 V N 2.230 122.157 119.914 0.021 0.000 2.709 75 V HA 0.723 4.843 4.120 0.000 0.000 0.308 75 V C -3.003 173.088 176.094 -0.005 0.000 1.062 75 V CA -3.219 59.105 62.300 0.039 0.000 0.901 75 V CB 1.627 33.511 31.823 0.102 0.000 1.003 75 V HN 0.480 nan 8.190 nan 0.000 0.425 76 P HA 0.593 nan 4.420 nan 0.000 0.272 76 P C 0.185 177.500 177.300 0.024 0.000 1.240 76 P CA 0.414 63.526 63.100 0.021 0.000 0.791 76 P CB 0.889 32.599 31.700 0.016 0.000 0.978 77 G N -0.058 108.761 108.800 0.032 0.000 2.600 77 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 77 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 77 G C -3.056 171.861 174.900 0.027 0.000 1.408 77 G CA -0.934 44.182 45.100 0.028 0.000 0.782 77 G HN 0.266 nan 8.290 nan 0.000 0.482 78 P HA 0.318 nan 4.420 nan 0.000 0.267 78 P C -0.369 176.940 177.300 0.016 0.000 1.200 78 P CA -0.115 62.995 63.100 0.017 0.000 0.772 78 P CB 0.799 32.507 31.700 0.014 0.000 0.855 79 E N 1.078 121.282 120.200 0.008 0.000 2.376 79 E HA 0.033 4.383 4.350 0.000 0.000 0.266 79 E C 0.662 177.263 176.600 0.002 0.000 1.009 79 E CA 0.322 56.723 56.400 0.002 0.000 0.902 79 E CB 0.347 30.039 29.700 -0.013 0.000 0.972 79 E HN 0.383 nan 8.360 nan 0.000 0.439 80 S N 2.915 118.619 115.700 0.005 0.000 2.461 80 S HA -0.078 4.392 4.470 0.000 0.000 0.228 80 S C 0.752 175.351 174.600 -0.001 0.000 1.005 80 S CA 0.216 58.422 58.200 0.010 0.000 0.942 80 S CB -0.131 63.081 63.200 0.020 0.000 0.776 80 S HN 0.624 nan 8.310 nan 0.000 0.514 81 E N 1.961 122.149 120.200 -0.020 0.000 2.257 81 E HA 0.123 4.473 4.350 0.000 0.000 0.278 81 E C -0.647 175.928 176.600 -0.041 0.000 1.049 81 E CA 0.200 56.573 56.400 -0.045 0.000 0.876 81 E CB 0.494 30.150 29.700 -0.074 0.000 1.035 81 E HN 0.575 nan 8.360 nan 0.000 0.419 82 D N 2.734 123.111 120.400 -0.037 0.000 2.490 82 D HA 0.012 4.652 4.640 0.000 0.000 0.246 82 D C -0.083 176.197 176.300 -0.033 0.000 1.196 82 D CA -0.433 53.550 54.000 -0.027 0.000 0.812 82 D CB -0.040 40.756 40.800 -0.006 0.000 1.191 82 D HN 0.371 nan 8.370 nan 0.000 0.531 83 R N 1.116 121.584 120.500 -0.054 0.000 2.698 83 R HA 0.360 4.700 4.340 0.000 0.000 0.266 83 R C -2.242 174.012 176.300 -0.076 0.000 1.026 83 R CA -1.087 54.977 56.100 -0.060 0.000 1.102 83 R CB -0.901 29.319 30.300 -0.134 0.000 0.978 83 R HN -0.139 nan 8.270 nan 0.000 0.436 84 P HA 0.008 nan 4.420 nan 0.000 0.264 84 P C -0.712 176.543 177.300 -0.076 0.000 1.193 84 P CA 0.134 63.207 63.100 -0.044 0.000 0.763 84 P CB 0.399 32.090 31.700 -0.016 0.000 0.810 85 I N 2.736 123.262 120.570 -0.073 0.000 2.337 85 I HA 0.222 4.392 4.170 0.000 0.000 0.285 85 I C 0.665 176.756 176.117 -0.044 0.000 1.041 85 I CA -1.215 60.034 61.300 -0.086 0.000 1.199 85 I CB 0.492 38.434 38.000 -0.098 0.000 1.370 85 I HN 0.331 nan 8.210 nan 0.000 0.470 86 A N 8.592 131.390 122.820 -0.037 0.000 3.052 86 A HA 0.454 4.774 4.320 0.000 0.000 0.266 86 A C 0.063 177.646 177.584 -0.002 0.000 1.855 86 A CA 0.098 52.126 52.037 -0.015 0.000 1.473 86 A CB -0.667 18.324 19.000 -0.015 0.000 1.038 86 A HN 0.648 nan 8.150 nan 0.000 0.619 87 L N 1.111 122.346 121.223 0.020 0.000 2.409 87 L HA 0.606 4.946 4.340 0.000 0.000 0.272 87 L C 0.338 177.260 176.870 0.086 0.000 0.980 87 L CA -0.597 54.279 54.840 0.060 0.000 0.826 87 L CB 1.968 44.081 42.059 0.090 0.000 1.268 87 L HN 0.448 nan 8.230 nan 0.000 0.407 88 A N 3.482 126.335 122.820 0.054 0.000 2.316 88 A HA 0.532 4.852 4.320 0.000 0.000 0.284 88 A C -0.021 177.538 177.584 -0.042 0.000 1.115 88 A CA -0.399 51.648 52.037 0.017 0.000 0.812 88 A CB 0.681 19.676 19.000 -0.009 0.000 1.064 88 A HN 0.834 nan 8.150 nan 0.000 0.489 89 R N 0.696 121.121 120.500 -0.126 0.000 2.594 89 R HA 0.258 4.599 4.340 0.000 0.000 0.272 89 R C 0.202 176.361 176.300 -0.235 0.000 1.074 89 R CA 0.538 56.413 56.100 -0.375 0.000 1.105 89 R CB 0.404 30.557 30.300 -0.245 0.000 1.008 89 R HN 0.758 nan 8.270 nan 0.000 0.472 90 T N 1.430 115.836 114.554 -0.245 0.000 2.990 90 T HA 0.275 4.625 4.350 0.000 0.000 0.249 90 T C -0.327 174.278 174.700 -0.158 0.000 1.039 90 T CA 0.444 62.463 62.100 -0.135 0.000 1.036 90 T CB 0.727 69.555 68.868 -0.067 0.000 0.994 90 T HN 0.665 nan 8.240 nan 0.000 0.489 91 A N 0.257 122.970 122.820 -0.177 0.000 2.572 91 A HA 0.659 4.979 4.320 0.000 0.000 0.295 91 A C 0.852 178.357 177.584 -0.131 0.000 1.072 91 A CA -0.587 51.311 52.037 -0.232 0.000 0.691 91 A CB 0.959 19.642 19.000 -0.528 0.000 1.291 91 A HN -0.041 nan 8.150 nan 0.000 0.404 92 V N 0.578 120.424 119.914 -0.112 0.000 2.515 92 V HA -0.045 4.075 4.120 0.000 0.000 0.250 92 V C 1.593 177.690 176.094 0.004 0.000 1.058 92 V CA 1.995 64.265 62.300 -0.050 0.000 1.064 92 V CB -0.595 31.201 31.823 -0.046 0.000 0.675 92 V HN 0.806 nan 8.190 nan 0.000 0.461 93 S N 0.235 115.946 115.700 0.019 0.000 2.576 93 S HA 0.093 4.563 4.470 0.000 0.000 0.276 93 S C 0.252 175.002 174.600 0.250 0.000 1.339 93 S CA -0.592 57.687 58.200 0.131 0.000 1.039 93 S CB 0.254 63.567 63.200 0.189 0.000 0.902 93 S HN 0.461 nan 8.310 nan 0.000 0.516 94 E N 1.591 121.902 120.200 0.185 0.000 2.418 94 E HA 0.284 4.635 4.350 0.000 0.000 0.261 94 E C 1.142 177.821 176.600 0.132 0.000 1.070 94 E CA 0.988 57.480 56.400 0.153 0.000 0.931 94 E CB 0.709 30.456 29.700 0.078 0.000 0.954 94 E HN 1.050 nan 8.360 nan 0.000 0.439 95 G N 1.599 110.423 108.800 0.041 0.000 2.184 95 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 95 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 95 G C -0.160 174.499 174.900 -0.402 0.000 0.995 95 G CA -0.401 44.572 45.100 -0.211 0.000 0.651 95 G HN 0.329 nan 8.290 nan 0.000 0.511 96 F N 0.980 120.955 119.950 0.042 0.000 2.497 96 F HA 0.667 5.194 4.527 0.000 0.000 0.331 96 F C -1.633 174.213 175.800 0.076 0.000 1.060 96 F CA -2.377 55.640 58.000 0.028 0.000 0.989 96 F CB 0.888 39.880 39.000 -0.013 0.000 1.245 96 F HN -0.180 nan 8.300 nan 0.000 0.486 97 P HA 0.038 nan 4.420 nan 0.000 0.268 97 P C -1.154 176.274 177.300 0.212 0.000 1.208 97 P CA 0.150 63.370 63.100 0.199 0.000 0.777 97 P CB 0.303 32.084 31.700 0.135 0.000 0.875 98 H N 0.360 119.459 119.070 0.049 0.000 2.511 98 H HA 0.479 5.035 4.556 0.000 0.000 0.328 98 H C -0.121 175.225 175.328 0.030 0.000 1.044 98 H CA -0.906 55.163 56.048 0.035 0.000 1.212 98 H CB 1.509 31.282 29.762 0.018 0.000 1.428 98 H HN 0.462 nan 8.280 nan 0.000 0.483 99 A N 5.598 128.470 122.820 0.087 0.000 2.388 99 A HA 0.302 4.622 4.320 0.000 0.000 0.257 99 A C -2.322 175.292 177.584 0.050 0.000 1.095 99 A CA -1.509 50.566 52.037 0.062 0.000 0.791 99 A CB 0.048 19.065 19.000 0.029 0.000 1.029 99 A HN 0.438 nan 8.150 nan 0.000 0.489 100 P HA 0.037 nan 4.420 nan 0.000 0.264 100 P C 0.960 178.252 177.300 -0.013 0.000 1.193 100 P CA 0.649 63.745 63.100 -0.006 0.000 0.763 100 P CB 0.694 32.361 31.700 -0.055 0.000 0.810 101 T N 0.062 114.609 114.554 -0.013 0.000 3.009 101 T HA 0.177 4.527 4.350 0.000 0.000 0.258 101 T C 1.082 175.769 174.700 -0.021 0.000 1.063 101 T CA 0.818 62.911 62.100 -0.012 0.000 1.139 101 T CB -0.305 68.560 68.868 -0.005 0.000 0.890 101 T HN 0.417 nan 8.240 nan 0.000 0.471 102 G N 0.487 109.269 108.800 -0.031 0.000 3.234 102 G HA2 0.433 4.394 3.960 0.000 0.000 0.159 102 G HA3 0.433 4.394 3.960 0.000 0.000 0.159 102 G C -1.423 173.438 174.900 -0.065 0.000 1.175 102 G CA -0.414 44.666 45.100 -0.035 0.000 0.900 102 G HN 0.225 nan 8.290 nan 0.000 0.621 103 D N 1.177 121.538 120.400 -0.065 0.000 2.325 103 D HA 0.240 4.880 4.640 0.000 0.000 0.251 103 D C -1.008 175.196 176.300 -0.159 0.000 1.196 103 D CA -1.866 52.068 54.000 -0.110 0.000 0.866 103 D CB 1.945 42.709 40.800 -0.060 0.000 1.101 103 D HN -0.062 nan 8.370 nan 0.000 0.476 104 P HA -0.187 nan 4.420 nan 0.000 0.216 104 P C 1.744 178.893 177.300 -0.251 0.000 1.150 104 P CA 0.935 63.799 63.100 -0.393 0.000 0.837 104 P CB 0.288 31.441 31.700 -0.912 0.000 0.786 105 M N 0.007 119.444 119.600 -0.273 0.000 2.086 105 M HA -0.128 4.352 4.480 0.000 0.000 0.261 105 M C 2.122 178.503 176.300 0.135 0.000 1.067 105 M CA 1.883 57.130 55.300 -0.088 0.000 1.116 105 M CB -1.244 31.247 32.600 -0.181 0.000 1.348 105 M HN 0.022 nan 8.290 nan 0.000 0.407 106 K N -0.114 120.352 120.400 0.110 0.000 2.103 106 K HA -0.116 4.205 4.320 0.000 0.000 0.204 106 K C 1.421 178.113 176.600 0.153 0.000 1.052 106 K CA 1.048 57.427 56.287 0.154 0.000 0.945 106 K CB -0.062 32.491 32.500 0.089 0.000 0.722 106 K HN 0.243 nan 8.250 nan 0.000 0.443 107 D N -0.297 120.156 120.400 0.089 0.000 2.317 107 D HA 0.002 4.642 4.640 0.000 0.000 0.211 107 D C 0.699 177.067 176.300 0.113 0.000 0.966 107 D CA 0.848 54.899 54.000 0.086 0.000 0.876 107 D CB 0.251 41.059 40.800 0.014 0.000 0.927 107 D HN 0.369 nan 8.370 nan 0.000 0.519 108 G N 0.647 109.540 108.800 0.155 0.000 2.291 108 G HA2 -0.140 3.820 3.960 0.000 0.000 0.271 108 G HA3 -0.140 3.820 3.960 0.000 0.000 0.271 108 G C 0.218 175.081 174.900 -0.061 0.000 1.099 108 G CA 0.395 45.584 45.100 0.148 0.000 0.919 108 G HN 0.448 nan 8.290 nan 0.000 0.496 109 V N -2.985 116.929 119.914 0.001 0.000 3.074 109 V HA 1.022 5.142 4.120 0.000 0.000 0.314 109 V C 1.395 177.540 176.094 0.084 0.000 1.117 109 V CA 0.214 62.507 62.300 -0.012 0.000 1.014 109 V CB 1.390 33.198 31.823 -0.025 0.000 1.057 109 V HN 2.330 nan 8.190 nan 0.000 0.438 110 G N 2.104 110.944 108.800 0.067 0.000 2.550 110 G HA2 -0.185 3.775 3.960 0.000 0.000 0.277 110 G HA3 -0.185 3.775 3.960 0.000 0.000 0.277 110 G C -1.099 173.843 174.900 0.071 0.000 1.190 110 G CA 0.310 45.470 45.100 0.101 0.000 0.971 110 G HN 0.990 nan 8.290 nan 0.000 0.559 111 P HA 0.190 nan 4.420 nan 0.000 0.234 111 P C 1.027 178.359 177.300 0.054 0.000 1.167 111 P CA 1.992 65.086 63.100 -0.011 0.000 0.763 111 P CB -0.087 31.531 31.700 -0.136 0.000 0.835 112 A N -0.757 122.157 122.820 0.157 0.000 2.423 112 A HA 0.276 4.596 4.320 0.000 0.000 0.246 112 A C 1.000 178.692 177.584 0.181 0.000 1.278 112 A CA -0.099 52.038 52.037 0.166 0.000 0.903 112 A CB -0.462 18.656 19.000 0.197 0.000 0.997 112 A HN 0.073 nan 8.150 nan 0.000 0.510 113 S N 1.235 116.998 115.700 0.105 0.000 2.584 113 S HA 0.377 4.847 4.470 0.000 0.000 0.270 113 S C -0.167 174.526 174.600 0.154 0.000 1.346 113 S CA 0.050 58.270 58.200 0.033 0.000 1.018 113 S CB 0.199 63.373 63.200 -0.043 0.000 0.899 113 S HN 0.682 nan 8.310 nan 0.000 0.542 114 W N -0.436 120.879 121.300 0.025 0.000 3.062 114 W HA 0.727 5.387 4.660 0.000 0.000 0.336 114 W C -2.059 174.466 176.519 0.011 0.000 1.224 114 W CA -1.016 56.341 57.345 0.021 0.000 1.159 114 W CB 0.396 29.871 29.460 0.026 0.000 1.454 114 W HN 0.287 nan 8.180 nan 0.000 0.569 115 V N 1.877 121.995 119.914 0.339 0.000 2.715 115 V HA 0.524 4.645 4.120 0.000 0.000 0.310 115 V C 0.500 176.838 176.094 0.407 0.000 1.054 115 V CA -0.831 61.572 62.300 0.171 0.000 0.928 115 V CB 1.453 33.335 31.823 0.097 0.000 1.007 115 V HN 0.717 nan 8.190 nan 0.000 0.437 116 A N 5.067 128.067 122.820 0.299 0.000 3.030 116 A HA 0.270 4.590 4.320 0.000 0.000 0.273 116 A C 0.734 178.430 177.584 0.186 0.000 1.841 116 A CA -0.053 52.200 52.037 0.359 0.000 1.479 116 A CB -0.753 18.402 19.000 0.258 0.000 1.048 116 A HN 0.790 nan 8.150 nan 0.000 0.612 117 R N 0.366 120.963 120.500 0.162 0.000 2.707 117 R HA 0.225 4.565 4.340 0.000 0.000 0.270 117 R C 0.626 176.965 176.300 0.064 0.000 1.083 117 R CA -0.678 55.477 56.100 0.091 0.000 1.182 117 R CB 0.632 30.977 30.300 0.074 0.000 1.084 117 R HN 0.702 nan 8.270 nan 0.000 0.528 118 R N 1.170 121.696 120.500 0.045 0.000 2.537 118 R HA -0.138 4.203 4.340 0.000 0.000 0.281 118 R C -0.221 176.090 176.300 0.019 0.000 0.988 118 R CA 0.373 56.492 56.100 0.033 0.000 1.077 118 R CB 0.232 30.550 30.300 0.029 0.000 0.932 118 R HN 0.476 nan 8.270 nan 0.000 0.409 119 D N 5.084 125.490 120.400 0.011 0.000 3.085 119 D HA 0.178 4.818 4.640 0.000 0.000 0.243 119 D C -0.787 175.510 176.300 -0.006 0.000 1.232 119 D CA 0.108 54.102 54.000 -0.009 0.000 0.913 119 D CB -0.189 40.602 40.800 -0.016 0.000 1.108 119 D HN 0.330 nan 8.370 nan 0.000 0.468 120 L N 0.460 121.685 121.223 0.003 0.000 2.376 120 L HA 0.542 4.882 4.340 0.000 0.000 0.258 120 L C -2.331 174.546 176.870 0.010 0.000 1.013 120 L CA -2.429 52.415 54.840 0.008 0.000 0.822 120 L CB 2.543 44.612 42.059 0.017 0.000 1.388 120 L HN -0.108 nan 8.230 nan 0.000 0.413 121 P HA 0.076 nan 4.420 nan 0.000 0.274 121 P C -1.008 176.309 177.300 0.030 0.000 1.231 121 P CA -0.382 62.733 63.100 0.026 0.000 0.790 121 P CB 0.549 32.268 31.700 0.033 0.000 0.951 122 E N 1.329 121.552 120.200 0.038 0.000 2.384 122 E HA 0.148 4.498 4.350 0.000 0.000 0.266 122 E C -0.947 175.672 176.600 0.032 0.000 1.012 122 E CA -0.316 56.105 56.400 0.035 0.000 0.901 122 E CB 0.173 29.898 29.700 0.041 0.000 0.967 122 E HN 0.171 nan 8.360 nan 0.000 0.435 123 L N 4.662 125.899 121.223 0.024 0.000 2.322 123 L HA 0.223 4.563 4.340 0.000 0.000 0.279 123 L C 0.027 176.902 176.870 0.007 0.000 1.036 123 L CA -0.397 54.451 54.840 0.013 0.000 0.807 123 L CB 1.333 43.389 42.059 -0.005 0.000 1.226 123 L HN 0.686 nan 8.230 nan 0.000 0.433 124 D N 1.170 121.570 120.400 0.000 0.000 2.414 124 D HA 0.113 4.753 4.640 0.000 0.000 0.259 124 D C 1.236 177.497 176.300 -0.064 0.000 1.269 124 D CA 0.085 54.071 54.000 -0.022 0.000 1.028 124 D CB 0.228 41.026 40.800 -0.004 0.000 1.093 124 D HN 0.550 nan 8.370 nan 0.000 0.545 125 G N -1.564 107.155 108.800 -0.136 0.000 2.462 125 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 125 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 125 G C 1.078 175.841 174.900 -0.229 0.000 1.121 125 G CA 0.601 45.580 45.100 -0.201 0.000 0.758 125 G HN 0.594 nan 8.290 nan 0.000 0.559 126 H N 0.047 119.040 119.070 -0.128 0.000 2.524 126 H HA 0.229 4.785 4.556 0.000 0.000 0.280 126 H C 2.017 177.139 175.328 -0.344 0.000 1.018 126 H CA 0.198 56.100 56.048 -0.244 0.000 1.165 126 H CB 0.031 29.516 29.762 -0.462 0.000 1.411 126 H HN 0.388 nan 8.280 nan 0.000 0.569 127 G N 1.236 109.890 108.800 -0.242 0.000 2.176 127 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 127 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 127 G C -0.185 174.681 174.900 -0.057 0.000 1.024 127 G CA 0.136 44.944 45.100 -0.487 0.000 0.755 127 G HN 0.585 nan 8.290 nan 0.000 0.507 128 H N -0.681 118.341 119.070 -0.081 0.000 2.651 128 H HA 0.433 4.989 4.556 0.000 0.000 0.353 128 H C 0.106 175.413 175.328 -0.035 0.000 1.178 128 H CA -1.309 54.711 56.048 -0.046 0.000 1.224 128 H CB 0.887 30.645 29.762 -0.006 0.000 1.702 128 H HN 0.088 nan 8.280 nan 0.000 0.550 129 N N 1.694 120.448 118.700 0.091 0.000 2.412 129 N HA -0.076 4.664 4.740 0.000 0.000 0.258 129 N C 1.065 176.603 175.510 0.046 0.000 1.236 129 N CA 0.249 53.325 53.050 0.044 0.000 0.882 129 N CB 0.835 39.330 38.487 0.013 0.000 1.066 129 N HN 0.555 nan 8.380 nan 0.000 0.465 130 K N 2.118 122.543 120.400 0.043 0.000 2.062 130 K HA 0.080 4.401 4.320 0.000 0.000 0.205 130 K C 0.103 176.718 176.600 0.025 0.000 1.051 130 K CA 0.878 57.187 56.287 0.036 0.000 0.941 130 K CB 0.195 32.721 32.500 0.042 0.000 0.719 130 K HN 0.518 nan 8.250 nan 0.000 0.440 131 I N 1.427 122.035 120.570 0.063 0.000 2.377 131 I HA 0.223 4.393 4.170 0.000 0.000 0.293 131 I C -0.461 175.679 176.117 0.039 0.000 0.987 131 I CA -0.624 60.739 61.300 0.105 0.000 1.185 131 I CB 1.824 39.982 38.000 0.263 0.000 1.341 131 I HN -0.063 nan 8.210 nan 0.000 0.455 132 K N 7.706 128.032 120.400 -0.124 0.000 2.502 132 K HA 0.520 4.840 4.320 0.000 0.000 0.257 132 K C -2.767 173.406 176.600 -0.712 0.000 0.938 132 K CA -1.807 54.251 56.287 -0.382 0.000 0.819 132 K CB 2.629 34.958 32.500 -0.285 0.000 1.333 132 K HN 0.160 nan 8.250 nan 0.000 0.434 133 P HA -0.056 nan 4.420 nan 0.000 0.266 133 P C 0.372 177.353 177.300 -0.532 0.000 1.195 133 P CA 0.183 62.543 63.100 -1.233 0.000 0.768 133 P CB 0.653 31.656 31.700 -1.163 0.000 0.838 134 M N 2.691 122.104 119.600 -0.312 0.000 2.279 134 M HA -0.182 4.298 4.480 0.000 0.000 0.264 134 M C 1.810 178.059 176.300 -0.085 0.000 1.062 134 M CA 1.764 56.980 55.300 -0.139 0.000 1.099 134 M CB -0.275 32.313 32.600 -0.021 0.000 1.394 134 M HN 0.288 nan 8.290 nan 0.000 0.426 135 K N -0.104 120.229 120.400 -0.113 0.000 2.059 135 K HA -0.206 4.114 4.320 0.000 0.000 0.212 135 K C 1.703 178.257 176.600 -0.077 0.000 1.050 135 K CA 1.791 58.033 56.287 -0.075 0.000 0.927 135 K CB -0.300 32.147 32.500 -0.089 0.000 0.714 135 K HN 0.449 nan 8.250 nan 0.000 0.447 136 A N 0.423 123.159 122.820 -0.140 0.000 2.195 136 A HA 0.254 4.574 4.320 0.000 0.000 0.210 136 A C 0.939 178.470 177.584 -0.090 0.000 1.165 136 A CA 0.296 52.259 52.037 -0.123 0.000 0.806 136 A CB 0.263 19.155 19.000 -0.180 0.000 0.847 136 A HN 0.232 nan 8.150 nan 0.000 0.482 137 A N 0.971 123.739 122.820 -0.087 0.000 2.666 137 A HA 0.612 4.932 4.320 0.000 0.000 0.312 137 A C 0.709 178.409 177.584 0.194 0.000 1.471 137 A CA 0.145 52.174 52.037 -0.013 0.000 1.134 137 A CB -0.984 17.871 19.000 -0.242 0.000 1.129 137 A HN 1.064 nan 8.150 nan 0.000 0.539 138 A N 1.794 124.702 122.820 0.147 0.000 2.561 138 A HA 0.442 4.762 4.320 0.000 0.000 0.251 138 A C 1.682 179.371 177.584 0.175 0.000 1.062 138 A CA 0.880 52.995 52.037 0.130 0.000 0.761 138 A CB -0.580 18.464 19.000 0.073 0.000 0.986 138 A HN 2.538 nan 8.150 nan 0.000 0.510 139 G N 1.616 110.488 108.800 0.119 0.000 2.225 139 G HA2 -0.252 3.709 3.960 0.000 0.000 0.254 139 G HA3 -0.252 3.709 3.960 0.000 0.000 0.254 139 G C 0.098 175.053 174.900 0.091 0.000 0.988 139 G CA 0.319 45.454 45.100 0.058 0.000 0.625 139 G HN 0.695 nan 8.290 nan 0.000 0.527 140 F N 3.380 123.396 119.950 0.109 0.000 2.429 140 F HA 0.624 5.152 4.527 0.000 0.000 0.348 140 F C 1.219 177.114 175.800 0.158 0.000 1.109 140 F CA 0.662 58.717 58.000 0.090 0.000 1.232 140 F CB 0.746 39.753 39.000 0.012 0.000 1.157 140 F HN 0.452 nan 8.300 nan 0.000 0.564 141 H N -0.273 118.876 119.070 0.132 0.000 3.042 141 H HA 0.388 4.944 4.556 0.000 0.000 0.346 141 H C -1.585 173.793 175.328 0.082 0.000 1.294 141 H CA -1.189 54.908 56.048 0.082 0.000 1.141 141 H CB 0.332 30.110 29.762 0.026 0.000 1.872 141 H HN 0.272 nan 8.280 nan 0.000 0.541 142 V N 2.595 122.564 119.914 0.092 0.000 2.479 142 V HA 0.015 4.135 4.120 0.000 0.000 0.281 142 V C 1.352 177.469 176.094 0.038 0.000 1.031 142 V CA 0.919 63.240 62.300 0.035 0.000 1.038 142 V CB 0.873 32.738 31.823 0.070 0.000 0.981 142 V HN 0.911 nan 8.190 nan 0.000 0.478 143 S N 3.146 118.816 115.700 -0.050 0.000 2.502 143 S HA 0.601 5.071 4.470 0.000 0.000 0.215 143 S C 0.491 175.106 174.600 0.025 0.000 1.009 143 S CA 0.302 58.497 58.200 -0.009 0.000 0.908 143 S CB 0.513 63.651 63.200 -0.102 0.000 0.801 143 S HN 1.231 nan 8.310 nan 0.000 0.505 144 A N -0.309 122.522 122.820 0.018 0.000 2.599 144 A HA 0.723 5.043 4.320 0.000 0.000 0.294 144 A C 0.132 177.729 177.584 0.022 0.000 1.055 144 A CA -0.207 51.843 52.037 0.022 0.000 0.683 144 A CB 0.442 19.451 19.000 0.014 0.000 1.278 144 A HN 1.736 nan 8.150 nan 0.000 0.412 145 G N 0.126 108.940 108.800 0.023 0.000 2.712 145 G HA2 0.366 4.326 3.960 0.000 0.000 0.683 145 G HA3 0.366 4.326 3.960 0.000 0.000 0.683 145 G C -0.475 174.442 174.900 0.029 0.000 1.320 145 G CA -0.071 45.043 45.100 0.024 0.000 0.847 145 G HN 1.804 nan 8.290 nan 0.000 0.553 146 K N 0.558 120.976 120.400 0.029 0.000 2.383 146 K HA 0.310 4.630 4.320 0.000 0.000 0.286 146 K C 0.607 177.230 176.600 0.038 0.000 1.051 146 K CA -0.328 55.979 56.287 0.032 0.000 0.974 146 K CB 0.410 32.928 32.500 0.030 0.000 0.968 146 K HN 0.645 nan 8.250 nan 0.000 0.475 147 N N 6.294 125.019 118.700 0.041 0.000 2.431 147 N HA 0.051 4.791 4.740 0.000 0.000 0.265 147 N C -1.836 173.704 175.510 0.049 0.000 1.184 147 N CA -1.722 51.358 53.050 0.049 0.000 0.943 147 N CB 0.955 39.472 38.487 0.051 0.000 1.080 147 N HN 0.478 nan 8.380 nan 0.000 0.477 148 P HA 0.046 nan 4.420 nan 0.000 0.236 148 P C 0.410 177.746 177.300 0.059 0.000 1.177 148 P CA 0.357 63.491 63.100 0.057 0.000 0.773 148 P CB 0.405 32.143 31.700 0.064 0.000 0.878 149 I N 0.570 121.178 120.570 0.062 0.000 2.587 149 I HA 0.141 4.311 4.170 0.000 0.000 0.284 149 I C 1.637 177.782 176.117 0.048 0.000 1.134 149 I CA 1.238 62.575 61.300 0.062 0.000 1.410 149 I CB -0.258 37.781 38.000 0.064 0.000 1.392 149 I HN 0.171 nan 8.210 nan 0.000 0.545 150 G N 5.320 114.146 108.800 0.044 0.000 2.259 150 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 150 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 150 G C 0.185 175.102 174.900 0.029 0.000 1.001 150 G CA -0.659 44.461 45.100 0.033 0.000 0.627 150 G HN 0.433 nan 8.290 nan 0.000 0.501 151 L N 3.392 124.635 121.223 0.033 0.000 2.439 151 L HA 0.368 4.708 4.340 0.000 0.000 0.269 151 L C -1.312 175.571 176.870 0.021 0.000 1.179 151 L CA -1.770 53.087 54.840 0.029 0.000 0.828 151 L CB 0.529 42.610 42.059 0.037 0.000 1.106 151 L HN 0.070 nan 8.230 nan 0.000 0.467 152 P HA 0.055 nan 4.420 nan 0.000 0.271 152 P C -0.848 176.448 177.300 -0.007 0.000 1.218 152 P CA -0.170 62.925 63.100 -0.008 0.000 0.780 152 P CB 1.190 32.884 31.700 -0.011 0.000 0.901 153 V N 4.268 124.154 119.914 -0.047 0.000 2.398 153 V HA 0.389 4.510 4.120 0.000 0.000 0.286 153 V C 0.753 176.771 176.094 -0.126 0.000 1.026 153 V CA -0.537 61.730 62.300 -0.054 0.000 0.868 153 V CB 1.124 32.910 31.823 -0.061 0.000 0.982 153 V HN 0.542 nan 8.190 nan 0.000 0.443 154 R N 2.953 123.429 120.500 -0.040 0.000 2.445 154 R HA 0.664 5.004 4.340 0.000 0.000 0.308 154 R C 0.294 176.561 176.300 -0.055 0.000 0.961 154 R CA -0.301 55.785 56.100 -0.023 0.000 0.862 154 R CB 1.664 32.042 30.300 0.130 0.000 1.144 154 R HN 0.872 nan 8.270 nan 0.000 0.447 155 G N 0.907 109.678 108.800 -0.048 0.000 2.580 155 G HA2 0.108 4.069 3.960 0.000 0.000 0.278 155 G HA3 0.108 4.069 3.960 0.000 0.000 0.278 155 G C 1.057 175.979 174.900 0.036 0.000 1.212 155 G CA -0.407 44.739 45.100 0.077 0.000 0.939 155 G HN 0.979 nan 8.290 nan 0.000 0.513 156 C N -0.780 118.549 119.300 0.049 0.000 2.422 156 C HA 0.008 4.468 4.460 0.000 0.000 0.286 156 C C 1.639 176.710 174.990 0.135 0.000 1.412 156 C CA 0.779 59.869 59.018 0.119 0.000 1.786 156 C CB -0.932 26.855 27.740 0.078 0.000 1.835 156 C HN 0.650 nan 8.230 nan 0.000 0.533 157 D N 0.787 121.251 120.400 0.106 0.000 2.328 157 D HA 0.035 4.675 4.640 0.000 0.000 0.226 157 D C 1.129 177.476 176.300 0.078 0.000 1.066 157 D CA -0.086 53.963 54.000 0.082 0.000 0.861 157 D CB -0.829 40.012 40.800 0.068 0.000 0.912 157 D HN 0.665 nan 8.370 nan 0.000 0.521 158 L N -1.010 120.280 121.223 0.111 0.000 4.040 158 L HA -0.203 4.137 4.340 0.000 0.000 0.410 158 L C -0.422 176.480 176.870 0.054 0.000 1.187 158 L CA 0.840 55.740 54.840 0.100 0.000 0.956 158 L CB -1.484 40.617 42.059 0.070 0.000 2.022 158 L HN 0.173 nan 8.230 nan 0.000 0.897 159 E N 0.430 120.651 120.200 0.035 0.000 2.191 159 E HA 0.550 4.900 4.350 0.000 0.000 0.274 159 E C 0.144 176.716 176.600 -0.047 0.000 0.948 159 E CA -0.877 55.522 56.400 -0.001 0.000 0.802 159 E CB 2.298 31.997 29.700 -0.001 0.000 1.137 159 E HN 0.162 nan 8.360 nan 0.000 0.397 160 I N 1.655 122.186 120.570 -0.065 0.000 2.496 160 I HA 0.026 4.196 4.170 0.000 0.000 0.285 160 I C 1.072 177.068 176.117 -0.201 0.000 1.080 160 I CA 0.266 61.495 61.300 -0.118 0.000 1.404 160 I CB 1.040 38.995 38.000 -0.074 0.000 1.403 160 I HN 0.608 nan 8.210 nan 0.000 0.539 161 A N 4.614 127.208 122.820 -0.378 0.000 2.229 161 A HA 0.630 4.950 4.320 0.000 0.000 0.211 161 A C 0.859 178.204 177.584 -0.399 0.000 1.193 161 A CA 0.676 52.368 52.037 -0.575 0.000 0.879 161 A CB 0.224 18.296 19.000 -1.547 0.000 0.911 161 A HN 0.895 nan 8.150 nan 0.000 0.492 162 G N -0.384 108.252 108.800 -0.273 0.000 2.392 162 G HA2 0.446 4.406 3.960 0.000 0.000 0.260 162 G HA3 0.446 4.406 3.960 0.000 0.000 0.260 162 G C -1.624 173.227 174.900 -0.081 0.000 1.226 162 G CA -0.137 44.880 45.100 -0.138 0.000 0.913 162 G HN 0.668 nan 8.290 nan 0.000 0.483 163 K N -0.935 119.446 120.400 -0.031 0.000 2.527 163 K HA 0.703 5.023 4.320 0.000 0.000 0.260 163 K C -1.212 175.405 176.600 0.027 0.000 0.937 163 K CA -0.921 55.364 56.287 -0.002 0.000 0.826 163 K CB 2.551 35.051 32.500 0.001 0.000 1.359 163 K HN 0.428 nan 8.250 nan 0.000 0.434 164 V N 2.771 122.710 119.914 0.043 0.000 2.470 164 V HA 0.015 4.135 4.120 0.000 0.000 0.276 164 V C 1.118 177.253 176.094 0.068 0.000 1.040 164 V CA -0.258 62.083 62.300 0.068 0.000 1.008 164 V CB 0.881 32.750 31.823 0.076 0.000 0.990 164 V HN 0.750 nan 8.190 nan 0.000 0.477 165 V N 0.038 120.002 119.914 0.082 0.000 3.660 165 V HA 0.475 4.595 4.120 0.000 0.000 0.276 165 V C 0.270 176.424 176.094 0.100 0.000 1.317 165 V CA 0.485 62.833 62.300 0.079 0.000 1.097 165 V CB 0.262 32.128 31.823 0.072 0.000 0.863 165 V HN 0.809 nan 8.190 nan 0.000 0.438 166 D N -1.185 119.299 120.400 0.140 0.000 2.807 166 D HA 0.456 5.096 4.640 0.000 0.000 0.279 166 D C -1.625 174.810 176.300 0.225 0.000 1.247 166 D CA -0.445 53.648 54.000 0.154 0.000 0.749 166 D CB 1.854 42.740 40.800 0.144 0.000 1.264 166 D HN 0.117 nan 8.370 nan 0.000 0.421 167 I N 1.190 121.880 120.570 0.200 0.000 2.404 167 I HA 0.402 4.572 4.170 0.000 0.000 0.293 167 I C -0.643 175.643 176.117 0.282 0.000 0.992 167 I CA -0.725 60.717 61.300 0.237 0.000 1.149 167 I CB 1.419 39.503 38.000 0.140 0.000 1.315 167 I HN 0.197 nan 8.210 nan 0.000 0.446 168 W N 5.671 127.019 121.300 0.079 0.000 2.390 168 W HA 0.551 5.211 4.660 0.000 0.000 0.312 168 W C -0.491 176.059 176.519 0.050 0.000 1.123 168 W CA -0.451 56.934 57.345 0.067 0.000 1.202 168 W CB 1.284 30.822 29.460 0.130 0.000 1.251 168 W HN 0.019 nan 8.180 nan 0.000 0.511 169 V N 3.787 123.743 119.914 0.071 0.000 2.581 169 V HA 0.188 4.308 4.120 0.000 0.000 0.303 169 V C -0.249 175.797 176.094 -0.080 0.000 1.041 169 V CA -0.970 61.294 62.300 -0.060 0.000 0.907 169 V CB 1.878 33.527 31.823 -0.290 0.000 0.994 169 V HN 0.347 nan 8.190 nan 0.000 0.442 170 D N 3.030 123.402 120.400 -0.047 0.000 2.339 170 D HA 0.210 4.850 4.640 0.000 0.000 0.241 170 D C 0.653 176.888 176.300 -0.109 0.000 1.183 170 D CA -0.229 53.753 54.000 -0.030 0.000 0.859 170 D CB 1.478 42.288 40.800 0.018 0.000 1.067 170 D HN 0.287 nan 8.370 nan 0.000 0.484 171 I N 6.614 127.085 120.570 -0.165 0.000 2.133 171 I HA -0.101 4.069 4.170 0.000 0.000 0.238 171 I C -0.786 175.393 176.117 0.104 0.000 1.074 171 I CA 0.622 61.827 61.300 -0.158 0.000 1.342 171 I CB -1.362 36.564 38.000 -0.125 0.000 1.053 171 I HN 0.445 nan 8.210 nan 0.000 0.404 172 P HA -0.153 nan 4.420 nan 0.000 0.216 172 P C 1.274 178.627 177.300 0.088 0.000 1.150 172 P CA 1.341 64.496 63.100 0.092 0.000 0.837 172 P CB -0.005 31.724 31.700 0.049 0.000 0.786 173 E N -0.991 119.251 120.200 0.070 0.000 2.474 173 E HA 0.011 4.361 4.350 0.000 0.000 0.194 173 E C 0.092 176.745 176.600 0.088 0.000 1.041 173 E CA 0.127 56.563 56.400 0.061 0.000 0.874 173 E CB -0.117 29.604 29.700 0.035 0.000 0.914 173 E HN 0.343 nan 8.360 nan 0.000 0.498 174 Q N 0.292 120.183 119.800 0.152 0.000 2.447 174 Q HA -0.203 4.137 4.340 0.000 0.000 0.348 174 Q C -0.057 176.028 176.000 0.142 0.000 1.421 174 Q CA 0.770 56.723 55.803 0.250 0.000 0.978 174 Q CB -1.773 27.103 28.738 0.230 0.000 1.191 174 Q HN 0.370 nan 8.270 nan 0.000 0.371 175 M N -2.853 116.798 119.600 0.084 0.000 2.531 175 M HA 0.797 5.277 4.480 0.000 0.000 0.286 175 M C -0.988 175.335 176.300 0.037 0.000 1.232 175 M CA -0.851 54.479 55.300 0.050 0.000 0.877 175 M CB 1.913 34.528 32.600 0.024 0.000 1.726 175 M HN 0.040 nan 8.290 nan 0.000 0.463 176 A N 2.100 124.941 122.820 0.035 0.000 2.396 176 A HA 0.459 4.779 4.320 0.000 0.000 0.279 176 A C 0.434 178.021 177.584 0.005 0.000 1.165 176 A CA -0.483 51.582 52.037 0.045 0.000 0.824 176 A CB 0.073 19.102 19.000 0.048 0.000 1.100 176 A HN 0.995 nan 8.150 nan 0.000 0.516 177 R N 1.195 121.710 120.500 0.025 0.000 2.195 177 R HA 0.269 4.609 4.340 0.000 0.000 0.197 177 R C -0.860 175.190 176.300 -0.417 0.000 0.990 177 R CA 0.767 56.767 56.100 -0.166 0.000 1.048 177 R CB 0.363 30.623 30.300 -0.067 0.000 0.997 177 R HN 0.695 nan 8.270 nan 0.000 0.502 178 F N -0.186 119.805 119.950 0.069 0.000 2.626 178 F HA 0.436 4.963 4.527 0.000 0.000 0.311 178 F C -0.630 175.207 175.800 0.061 0.000 1.088 178 F CA -0.913 57.091 58.000 0.006 0.000 0.949 178 F CB 1.602 40.521 39.000 -0.135 0.000 1.322 178 F HN -0.307 nan 8.300 nan 0.000 0.461 179 L N 1.589 122.949 121.223 0.228 0.000 2.307 179 L HA 0.426 4.766 4.340 0.000 0.000 0.284 179 L C -0.322 176.630 176.870 0.137 0.000 1.023 179 L CA -0.613 54.339 54.840 0.188 0.000 0.810 179 L CB 1.822 43.963 42.059 0.137 0.000 1.231 179 L HN 0.634 nan 8.230 nan 0.000 0.423 180 E N 2.827 123.132 120.200 0.174 0.000 2.152 180 E HA 0.345 4.695 4.350 0.000 0.000 0.285 180 E C -1.361 175.300 176.600 0.103 0.000 1.043 180 E CA -0.494 55.966 56.400 0.101 0.000 0.839 180 E CB 1.297 31.166 29.700 0.281 0.000 1.069 180 E HN 0.285 nan 8.360 nan 0.000 0.399 181 V N 4.835 124.793 119.914 0.072 0.000 2.459 181 V HA 0.211 4.331 4.120 0.000 0.000 0.295 181 V C -0.076 176.053 176.094 0.058 0.000 1.029 181 V CA -0.707 61.642 62.300 0.081 0.000 0.874 181 V CB 1.594 33.496 31.823 0.132 0.000 0.985 181 V HN 0.729 nan 8.190 nan 0.000 0.438 182 E N 4.160 124.384 120.200 0.041 0.000 2.227 182 E HA 0.539 4.889 4.350 0.000 0.000 0.282 182 E C -0.975 175.629 176.600 0.008 0.000 1.015 182 E CA -0.466 55.949 56.400 0.026 0.000 0.823 182 E CB 1.043 30.757 29.700 0.023 0.000 1.081 182 E HN 0.560 nan 8.360 nan 0.000 0.396 183 L N 3.697 124.925 121.223 0.009 0.000 2.416 183 L HA 0.292 4.632 4.340 0.000 0.000 0.263 183 L C 1.241 178.105 176.870 -0.010 0.000 1.065 183 L CA -0.867 53.972 54.840 -0.002 0.000 0.798 183 L CB 0.468 42.539 42.059 0.021 0.000 1.267 183 L HN 0.511 nan 8.230 nan 0.000 0.467 184 K N 0.703 121.093 120.400 -0.017 0.000 2.211 184 K HA -0.166 4.154 4.320 0.000 0.000 0.204 184 K C 1.126 177.722 176.600 -0.007 0.000 1.047 184 K CA 1.200 57.478 56.287 -0.014 0.000 0.935 184 K CB -0.282 32.209 32.500 -0.016 0.000 0.728 184 K HN 0.663 nan 8.250 nan 0.000 0.452 185 D N -1.930 118.468 120.400 -0.003 0.000 2.340 185 D HA 0.097 4.737 4.640 0.000 0.000 0.220 185 D C 1.087 177.386 176.300 -0.002 0.000 1.039 185 D CA 0.668 54.666 54.000 -0.002 0.000 0.866 185 D CB 0.089 40.888 40.800 -0.002 0.000 0.913 185 D HN 0.187 nan 8.370 nan 0.000 0.523 186 G N 0.142 108.942 108.800 -0.001 0.000 2.217 186 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 186 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 186 G C 0.517 175.419 174.900 0.003 0.000 0.990 186 G CA 0.412 45.513 45.100 0.002 0.000 0.627 186 G HN 0.772 nan 8.290 nan 0.000 0.522 187 S N 0.189 115.888 115.700 -0.000 0.000 2.645 187 S HA 0.729 5.199 4.470 0.000 0.000 0.266 187 S C 0.318 174.918 174.600 0.001 0.000 1.258 187 S CA 0.658 58.856 58.200 -0.004 0.000 0.990 187 S CB 1.725 64.916 63.200 -0.015 0.000 0.967 187 S HN 1.545 nan 8.310 nan 0.000 0.556 188 T N -1.126 113.425 114.554 -0.005 0.000 2.942 188 T HA 0.801 5.151 4.350 0.000 0.000 0.289 188 T C -0.757 173.918 174.700 -0.042 0.000 1.044 188 T CA -1.149 60.950 62.100 -0.002 0.000 1.023 188 T CB 1.146 70.027 68.868 0.021 0.000 1.123 188 T HN 0.611 nan 8.240 nan 0.000 0.512 189 R N 0.352 120.825 120.500 -0.045 0.000 2.808 189 R HA 0.546 4.886 4.340 0.000 0.000 0.272 189 R C -1.095 175.118 176.300 -0.146 0.000 0.995 189 R CA -0.924 55.112 56.100 -0.107 0.000 0.917 189 R CB 1.802 32.069 30.300 -0.055 0.000 1.217 189 R HN 0.692 nan 8.270 nan 0.000 0.471 190 L N 2.429 123.492 121.223 -0.268 0.000 2.289 190 L HA 0.451 4.791 4.340 0.000 0.000 0.285 190 L C -0.330 176.514 176.870 -0.043 0.000 1.049 190 L CA -0.913 53.748 54.840 -0.298 0.000 0.804 190 L CB 0.927 42.522 42.059 -0.773 0.000 1.195 190 L HN 0.113 nan 8.230 nan 0.000 0.428 191 L N 4.654 125.940 121.223 0.106 0.000 2.313 191 L HA 0.466 4.806 4.340 0.000 0.000 0.283 191 L C -2.209 174.783 176.870 0.204 0.000 1.013 191 L CA -1.880 53.039 54.840 0.132 0.000 0.816 191 L CB 1.645 43.766 42.059 0.103 0.000 1.236 191 L HN 0.233 nan 8.230 nan 0.000 0.419 192 P HA 0.050 nan 4.420 nan 0.000 0.263 192 P C 0.987 178.191 177.300 -0.161 0.000 1.195 192 P CA -0.094 62.890 63.100 -0.194 0.000 0.762 192 P CB 0.535 32.150 31.700 -0.142 0.000 0.799 193 M N 2.775 122.238 119.600 -0.229 0.000 2.106 193 M HA -0.179 4.301 4.480 0.000 0.000 0.259 193 M C 1.688 177.943 176.300 -0.076 0.000 1.068 193 M CA 1.975 57.213 55.300 -0.104 0.000 1.100 193 M CB -1.093 31.447 32.600 -0.100 0.000 1.351 193 M HN 0.440 nan 8.290 nan 0.000 0.404 194 Q N -1.404 118.331 119.800 -0.108 0.000 2.515 194 Q HA -0.048 4.292 4.340 0.000 0.000 0.214 194 Q C 0.833 176.804 176.000 -0.048 0.000 0.971 194 Q CA 0.671 56.433 55.803 -0.069 0.000 0.952 194 Q CB -0.316 28.374 28.738 -0.079 0.000 0.999 194 Q HN 0.409 nan 8.270 nan 0.000 0.524 195 M N 0.847 120.421 119.600 -0.044 0.000 2.412 195 M HA 0.217 4.697 4.480 0.000 0.000 0.315 195 M C 0.048 176.346 176.300 -0.004 0.000 1.092 195 M CA -0.296 54.989 55.300 -0.025 0.000 0.974 195 M CB 1.002 33.581 32.600 -0.034 0.000 1.437 195 M HN 0.083 nan 8.290 nan 0.000 0.524 196 V N -1.197 118.723 119.914 0.010 0.000 3.046 196 V HA 0.836 4.956 4.120 0.000 0.000 0.316 196 V C -0.775 175.350 176.094 0.051 0.000 1.104 196 V CA -1.005 61.318 62.300 0.038 0.000 1.006 196 V CB 2.693 34.548 31.823 0.053 0.000 1.058 196 V HN 0.152 nan 8.190 nan 0.000 0.440 197 K N 1.962 122.411 120.400 0.082 0.000 2.483 197 K HA 0.632 4.952 4.320 0.000 0.000 0.256 197 K C -1.268 175.383 176.600 0.085 0.000 0.961 197 K CA -0.509 55.829 56.287 0.086 0.000 0.873 197 K CB 1.314 33.886 32.500 0.120 0.000 1.107 197 K HN 0.738 nan 8.250 nan 0.000 0.432 198 V N 5.754 125.705 119.914 0.062 0.000 2.427 198 V HA 0.224 4.344 4.120 0.000 0.000 0.268 198 V C 0.258 176.381 176.094 0.049 0.000 1.046 198 V CA -0.208 62.127 62.300 0.057 0.000 0.970 198 V CB 0.726 32.577 31.823 0.047 0.000 1.001 198 V HN 0.754 nan 8.190 nan 0.000 0.476 199 Q N 2.428 122.258 119.800 0.050 0.000 2.576 199 Q HA 0.360 4.700 4.340 0.000 0.000 0.249 199 Q C 1.265 177.284 176.000 0.031 0.000 1.041 199 Q CA -0.226 55.599 55.803 0.036 0.000 0.928 199 Q CB 1.345 30.104 28.738 0.035 0.000 1.302 199 Q HN 0.770 nan 8.270 nan 0.000 0.504 200 S N 0.120 115.833 115.700 0.022 0.000 2.423 200 S HA -0.109 4.361 4.470 0.000 0.000 0.231 200 S C 0.904 175.517 174.600 0.021 0.000 1.014 200 S CA 1.371 59.583 58.200 0.020 0.000 0.965 200 S CB -0.193 63.016 63.200 0.014 0.000 0.785 200 S HN 0.750 nan 8.310 nan 0.000 0.495 201 N N 0.701 119.414 118.700 0.021 0.000 2.184 201 N HA 0.193 4.933 4.740 0.000 0.000 0.234 201 N C -0.017 175.509 175.510 0.025 0.000 1.282 201 N CA -0.395 52.667 53.050 0.020 0.000 0.877 201 N CB 0.522 39.017 38.487 0.014 0.000 1.184 201 N HN 0.483 nan 8.380 nan 0.000 0.510 202 R N -0.188 120.333 120.500 0.035 0.000 2.753 202 R HA 0.351 4.691 4.340 0.000 0.000 0.272 202 R C -2.285 174.054 176.300 0.064 0.000 1.034 202 R CA -0.459 55.669 56.100 0.047 0.000 0.869 202 R CB 1.209 31.540 30.300 0.052 0.000 1.264 202 R HN -0.141 nan 8.270 nan 0.000 0.481 203 V N 2.671 122.630 119.914 0.074 0.000 2.417 203 V HA 0.353 4.474 4.120 0.000 0.000 0.291 203 V C -0.713 175.459 176.094 0.130 0.000 1.024 203 V CA -0.654 61.701 62.300 0.092 0.000 0.861 203 V CB 1.225 33.095 31.823 0.079 0.000 0.985 203 V HN 0.723 nan 8.190 nan 0.000 0.436 204 H N 3.699 122.801 119.070 0.054 0.000 2.459 204 H HA 0.674 5.230 4.556 0.000 0.000 0.332 204 H C -0.958 174.426 175.328 0.093 0.000 1.094 204 H CA -0.409 55.678 56.048 0.065 0.000 1.224 204 H CB 1.787 31.577 29.762 0.045 0.000 1.449 204 H HN 0.387 nan 8.280 nan 0.000 0.484 205 V N 6.868 126.570 119.914 -0.352 0.000 2.313 205 V HA 0.068 4.189 4.120 0.000 0.000 0.278 205 V C 1.244 177.145 176.094 -0.321 0.000 1.017 205 V CA -0.580 61.624 62.300 -0.160 0.000 0.823 205 V CB 1.036 32.922 31.823 0.105 0.000 1.010 205 V HN 0.952 nan 8.190 nan 0.000 0.443 206 N N 4.393 122.992 118.700 -0.168 0.000 2.270 206 N HA -0.131 4.609 4.740 0.000 0.000 0.181 206 N C 1.768 177.259 175.510 -0.031 0.000 1.016 206 N CA 1.397 54.423 53.050 -0.041 0.000 0.870 206 N CB 0.360 38.894 38.487 0.079 0.000 0.979 206 N HN 0.736 nan 8.380 nan 0.000 0.431 207 A N 0.441 123.230 122.820 -0.051 0.000 2.015 207 A HA 0.058 4.378 4.320 0.000 0.000 0.219 207 A C 0.498 178.034 177.584 -0.080 0.000 1.163 207 A CA 0.729 52.727 52.037 -0.066 0.000 0.646 207 A CB 0.050 19.000 19.000 -0.083 0.000 0.806 207 A HN 0.252 nan 8.150 nan 0.000 0.448 208 L N 0.003 121.180 121.223 -0.076 0.000 2.385 208 L HA 0.393 4.733 4.340 0.000 0.000 0.273 208 L C 0.393 177.341 176.870 0.129 0.000 0.990 208 L CA -0.432 54.367 54.840 -0.069 0.000 0.821 208 L CB 1.705 43.541 42.059 -0.373 0.000 1.279 208 L HN 0.238 nan 8.230 nan 0.000 0.412 209 S N 0.414 116.198 115.700 0.140 0.000 2.614 209 S HA 0.279 4.749 4.470 0.000 0.000 0.265 209 S C 1.313 176.117 174.600 0.340 0.000 1.303 209 S CA 0.015 58.328 58.200 0.189 0.000 1.000 209 S CB 0.872 64.141 63.200 0.114 0.000 0.935 209 S HN 0.678 nan 8.310 nan 0.000 0.551 210 S N 0.848 116.681 115.700 0.222 0.000 2.370 210 S HA -0.261 4.210 4.470 0.000 0.000 0.226 210 S C 1.271 176.011 174.600 0.233 0.000 1.033 210 S CA 1.500 59.783 58.200 0.137 0.000 1.011 210 S CB -1.400 61.783 63.200 -0.029 0.000 0.852 210 S HN 0.942 nan 8.310 nan 0.000 0.457 211 D N 1.675 122.173 120.400 0.164 0.000 2.311 211 D HA -0.099 4.541 4.640 0.000 0.000 0.212 211 D C 1.642 178.050 176.300 0.180 0.000 0.972 211 D CA 0.901 54.983 54.000 0.138 0.000 0.887 211 D CB -0.468 40.387 40.800 0.093 0.000 0.915 211 D HN 0.461 nan 8.370 nan 0.000 0.497 212 L N -1.200 120.168 121.223 0.241 0.000 2.529 212 L HA 0.164 4.504 4.340 0.000 0.000 0.223 212 L C 1.247 178.265 176.870 0.247 0.000 1.113 212 L CA -0.171 54.802 54.840 0.220 0.000 0.861 212 L CB -0.121 42.017 42.059 0.132 0.000 1.012 212 L HN -0.038 nan 8.230 nan 0.000 0.461 213 F N 0.834 120.838 119.950 0.091 0.000 2.171 213 F HA -0.211 4.316 4.527 0.000 0.000 0.300 213 F C 2.610 178.411 175.800 0.001 0.000 1.090 213 F CA 1.348 59.382 58.000 0.057 0.000 1.293 213 F CB -0.589 38.426 39.000 0.025 0.000 1.013 213 F HN 0.056 nan 8.300 nan 0.000 0.486 214 A N -0.113 122.812 122.820 0.174 0.000 2.019 214 A HA -0.047 4.273 4.320 0.000 0.000 0.219 214 A C 2.438 179.999 177.584 -0.037 0.000 1.164 214 A CA 1.584 53.654 52.037 0.055 0.000 0.644 214 A CB -1.454 17.576 19.000 0.049 0.000 0.805 214 A HN 0.383 nan 8.150 nan 0.000 0.449 215 G N -0.734 108.043 108.800 -0.039 0.000 2.920 215 G HA2 0.271 4.231 3.960 0.000 0.000 0.208 215 G HA3 0.271 4.231 3.960 0.000 0.000 0.208 215 G C 0.514 175.005 174.900 -0.681 0.000 1.159 215 G CA -0.283 44.714 45.100 -0.172 0.000 0.784 215 G HN 0.463 nan 8.290 nan 0.000 0.535 216 I N 1.729 121.909 120.570 -0.650 0.000 2.598 216 I HA 0.089 4.259 4.170 0.000 0.000 0.284 216 I C -1.868 173.911 176.117 -0.563 0.000 1.140 216 I CA -1.646 59.153 61.300 -0.836 0.000 1.420 216 I CB 0.904 38.679 38.000 -0.375 0.000 1.387 216 I HN -0.093 nan 8.210 nan 0.000 0.553 217 P HA -0.073 nan 4.420 nan 0.000 0.263 217 P C -0.357 176.764 177.300 -0.299 0.000 1.168 217 P CA 0.318 63.197 63.100 -0.368 0.000 0.759 217 P CB 0.256 31.740 31.700 -0.360 0.000 0.782 218 T N 1.073 115.481 114.554 -0.244 0.000 2.918 218 T HA 0.647 4.997 4.350 0.000 0.000 0.283 218 T C 0.528 175.100 174.700 -0.213 0.000 1.001 218 T CA -0.927 61.047 62.100 -0.210 0.000 1.041 218 T CB 0.598 69.372 68.868 -0.155 0.000 1.028 218 T HN 0.307 nan 8.240 nan 0.000 0.511 219 I N -1.001 119.445 120.570 -0.207 0.000 2.664 219 I HA 0.492 4.662 4.170 0.000 0.000 0.308 219 I C 0.852 176.902 176.117 -0.113 0.000 0.984 219 I CA -1.209 59.981 61.300 -0.183 0.000 1.213 219 I CB 1.356 39.223 38.000 -0.221 0.000 1.379 219 I HN 0.579 nan 8.210 nan 0.000 0.501 220 K N 1.470 121.819 120.400 -0.085 0.000 2.098 220 K HA 0.071 4.392 4.320 0.000 0.000 0.203 220 K C 0.888 177.470 176.600 -0.030 0.000 1.051 220 K CA 0.694 56.947 56.287 -0.057 0.000 0.957 220 K CB 0.057 32.526 32.500 -0.051 0.000 0.738 220 K HN 0.678 nan 8.250 nan 0.000 0.447 221 S N 0.706 116.399 115.700 -0.011 0.000 2.508 221 S HA 0.216 4.686 4.470 0.000 0.000 0.284 221 S C -2.188 172.445 174.600 0.054 0.000 1.192 221 S CA -1.873 56.336 58.200 0.014 0.000 1.070 221 S CB 1.194 64.405 63.200 0.018 0.000 1.004 221 S HN -0.143 nan 8.310 nan 0.000 0.493 222 P HA -0.010 nan 4.420 nan 0.000 0.225 222 P C 0.860 178.268 177.300 0.179 0.000 1.148 222 P CA 0.941 64.109 63.100 0.113 0.000 0.779 222 P CB 0.037 31.773 31.700 0.060 0.000 0.780 223 T N -4.475 110.136 114.554 0.094 0.000 3.054 223 T HA 0.185 4.535 4.350 0.000 0.000 0.255 223 T C 0.328 175.028 174.700 0.001 0.000 1.035 223 T CA -0.355 61.727 62.100 -0.029 0.000 0.941 223 T CB -0.242 68.575 68.868 -0.086 0.000 1.026 223 T HN 0.260 nan 8.240 nan 0.000 0.533 224 E N -0.363 119.968 120.200 0.218 0.000 2.413 224 E HA 0.709 5.059 4.350 0.000 0.000 0.277 224 E C -1.918 174.827 176.600 0.242 0.000 0.958 224 E CA -1.265 55.275 56.400 0.232 0.000 0.779 224 E CB 2.266 32.012 29.700 0.078 0.000 1.278 224 E HN -0.012 nan 8.360 nan 0.000 0.456 225 V N 1.276 121.287 119.914 0.161 0.000 2.656 225 V HA 0.576 4.696 4.120 0.000 0.000 0.307 225 V C -0.567 175.505 176.094 -0.036 0.000 1.051 225 V CA 0.027 62.290 62.300 -0.061 0.000 0.893 225 V CB 2.055 33.698 31.823 -0.301 0.000 0.999 225 V HN 0.958 nan 8.190 nan 0.000 0.426 226 T N 3.866 118.378 114.554 -0.069 0.000 2.927 226 T HA 0.451 4.801 4.350 0.000 0.000 0.281 226 T C 1.263 175.940 174.700 -0.037 0.000 0.998 226 T CA -0.596 61.481 62.100 -0.038 0.000 1.019 226 T CB 1.326 70.168 68.868 -0.045 0.000 1.061 226 T HN 0.526 nan 8.240 nan 0.000 0.518 227 L N 0.669 121.889 121.223 -0.005 0.000 2.079 227 L HA -0.057 4.284 4.340 0.000 0.000 0.210 227 L C 2.535 179.405 176.870 -0.001 0.000 1.081 227 L CA 0.980 55.828 54.840 0.013 0.000 0.752 227 L CB -0.754 41.320 42.059 0.026 0.000 0.896 227 L HN 0.609 nan 8.230 nan 0.000 0.433 228 L N 0.054 121.263 121.223 -0.023 0.000 2.017 228 L HA -0.220 4.120 4.340 0.000 0.000 0.208 228 L C 2.373 179.155 176.870 -0.147 0.000 1.073 228 L CA 1.821 56.627 54.840 -0.055 0.000 0.745 228 L CB -0.422 41.598 42.059 -0.066 0.000 0.894 228 L HN 0.198 nan 8.230 nan 0.000 0.432 229 E N -0.615 119.490 120.200 -0.158 0.000 2.047 229 E HA -0.222 4.128 4.350 0.000 0.000 0.191 229 E C 2.070 178.556 176.600 -0.190 0.000 0.987 229 E CA 1.411 57.680 56.400 -0.218 0.000 0.799 229 E CB -0.144 29.422 29.700 -0.222 0.000 0.752 229 E HN 0.592 nan 8.360 nan 0.000 0.449 230 E N 0.673 120.800 120.200 -0.121 0.000 2.097 230 E HA -0.237 4.113 4.350 0.000 0.000 0.196 230 E C 1.710 178.335 176.600 0.042 0.000 1.000 230 E CA 1.410 57.803 56.400 -0.012 0.000 0.804 230 E CB -0.081 29.678 29.700 0.098 0.000 0.740 230 E HN 0.179 nan 8.360 nan 0.000 0.454 231 D N 0.189 120.607 120.400 0.030 0.000 2.144 231 D HA -0.100 4.540 4.640 0.000 0.000 0.200 231 D C 1.702 178.046 176.300 0.074 0.000 0.978 231 D CA 1.042 55.095 54.000 0.088 0.000 0.833 231 D CB 0.162 41.048 40.800 0.142 0.000 0.961 231 D HN 0.009 nan 8.370 nan 0.000 0.470 232 K N -0.279 120.054 120.400 -0.112 0.000 2.148 232 K HA -0.025 4.295 4.320 0.000 0.000 0.204 232 K C 2.108 178.657 176.600 -0.085 0.000 1.050 232 K CA 0.580 56.713 56.287 -0.256 0.000 0.942 232 K CB 0.106 32.233 32.500 -0.622 0.000 0.724 232 K HN 0.239 nan 8.250 nan 0.000 0.446 233 I N 0.659 121.179 120.570 -0.084 0.000 2.163 233 I HA -0.316 3.854 4.170 0.000 0.000 0.240 233 I C 2.375 178.545 176.117 0.088 0.000 1.081 233 I CA 0.977 62.255 61.300 -0.036 0.000 1.353 233 I CB -0.315 37.627 38.000 -0.096 0.000 1.054 233 I HN 0.198 nan 8.210 nan 0.000 0.407 234 C N 0.928 120.295 119.300 0.112 0.000 2.425 234 C HA -0.075 4.385 4.460 0.000 0.000 0.277 234 C C 2.929 177.984 174.990 0.107 0.000 1.280 234 C CA 0.889 59.973 59.018 0.110 0.000 1.744 234 C CB -1.773 26.028 27.740 0.101 0.000 1.989 234 C HN 0.687 nan 8.230 nan 0.000 0.491 235 G N -1.051 107.837 108.800 0.146 0.000 2.433 235 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 235 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 235 G C 1.383 176.389 174.900 0.176 0.000 1.186 235 G CA 0.997 46.203 45.100 0.177 0.000 0.779 235 G HN 0.555 nan 8.290 nan 0.000 0.543 236 Y N 1.151 121.492 120.300 0.068 0.000 2.097 236 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 236 Y C 2.918 178.819 175.900 0.002 0.000 1.152 236 Y CA 2.021 60.144 58.100 0.039 0.000 1.136 236 Y CB -0.379 38.071 38.460 -0.016 0.000 0.975 236 Y HN 0.039 nan 8.280 nan 0.000 0.498 237 V N 0.335 120.331 119.914 0.137 0.000 2.295 237 V HA -0.342 3.778 4.120 0.000 0.000 0.246 237 V C 2.653 178.710 176.094 -0.061 0.000 1.049 237 V CA 1.915 64.218 62.300 0.005 0.000 1.024 237 V CB -1.585 30.255 31.823 0.028 0.000 0.648 237 V HN 0.584 nan 8.190 nan 0.000 0.447 238 A N 0.520 123.326 122.820 -0.023 0.000 1.933 238 A HA -0.080 4.240 4.320 0.000 0.000 0.218 238 A C 2.410 179.952 177.584 -0.070 0.000 1.175 238 A CA 1.762 53.774 52.037 -0.041 0.000 0.628 238 A CB -1.233 17.757 19.000 -0.017 0.000 0.814 238 A HN 0.552 nan 8.150 nan 0.000 0.444 239 G N -0.475 108.291 108.800 -0.056 0.000 2.499 239 G HA2 -0.033 3.927 3.960 0.000 0.000 0.221 239 G HA3 -0.033 3.927 3.960 0.000 0.000 0.221 239 G C 1.414 176.264 174.900 -0.084 0.000 1.109 239 G CA 1.222 46.297 45.100 -0.041 0.000 0.749 239 G HN 0.719 nan 8.290 nan 0.000 0.568 240 G N 0.824 109.540 108.800 -0.140 0.000 2.448 240 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 240 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 240 G C 1.731 176.570 174.900 -0.103 0.000 1.127 240 G CA 0.598 45.621 45.100 -0.128 0.000 0.766 240 G HN 0.456 nan 8.290 nan 0.000 0.552 241 L N -0.515 120.638 121.223 -0.117 0.000 2.079 241 L HA -0.044 4.296 4.340 0.000 0.000 0.210 241 L C 2.836 179.617 176.870 -0.149 0.000 1.081 241 L CA 1.308 56.084 54.840 -0.106 0.000 0.752 241 L CB -0.262 41.739 42.059 -0.096 0.000 0.896 241 L HN 0.299 nan 8.230 nan 0.000 0.433 242 M N -1.688 117.748 119.600 -0.273 0.000 2.276 242 M HA -0.129 4.351 4.480 0.000 0.000 0.262 242 M C 2.166 178.291 176.300 -0.291 0.000 1.098 242 M CA 1.527 56.594 55.300 -0.388 0.000 1.167 242 M CB 0.057 32.208 32.600 -0.747 0.000 1.337 242 M HN 0.045 nan 8.290 nan 0.000 0.446 243 Y N -0.242 120.021 120.300 -0.062 0.000 2.395 243 Y HA 0.196 4.746 4.550 0.000 0.000 0.293 243 Y C 2.333 178.199 175.900 -0.057 0.000 1.123 243 Y CA 0.816 58.879 58.100 -0.061 0.000 1.227 243 Y CB -0.883 37.526 38.460 -0.085 0.000 1.012 243 Y HN 0.324 nan 8.280 nan 0.000 0.552 244 A N -0.280 122.575 122.820 0.057 0.000 2.251 244 A HA 0.355 4.676 4.320 0.000 0.000 0.209 244 A C 2.294 179.893 177.584 0.025 0.000 1.187 244 A CA 0.691 52.747 52.037 0.031 0.000 0.823 244 A CB -0.789 18.212 19.000 0.001 0.000 0.846 244 A HN 0.292 nan 8.150 nan 0.000 0.486 245 A N 1.395 124.222 122.820 0.013 0.000 1.997 245 A HA -0.113 4.207 4.320 0.000 0.000 0.221 245 A C 0.222 177.819 177.584 0.021 0.000 1.172 245 A CA 1.996 54.037 52.037 0.008 0.000 0.645 245 A CB -1.570 17.424 19.000 -0.010 0.000 0.813 245 A HN 0.454 nan 8.150 nan 0.000 0.454 246 P HA -0.151 nan 4.420 nan 0.000 0.216 246 P C 0.919 178.238 177.300 0.032 0.000 1.150 246 P CA 1.539 64.657 63.100 0.030 0.000 0.843 246 P CB -0.037 31.684 31.700 0.034 0.000 0.787 247 K N -1.436 118.986 120.400 0.037 0.000 2.404 247 K HA 0.056 4.376 4.320 0.000 0.000 0.194 247 K C 0.897 177.526 176.600 0.047 0.000 1.023 247 K CA -0.126 56.186 56.287 0.042 0.000 1.094 247 K CB 0.054 32.583 32.500 0.049 0.000 0.841 247 K HN -0.033 nan 8.250 nan 0.000 0.523 248 R N 2.408 122.934 120.500 0.043 0.000 2.288 248 R HA 0.060 4.400 4.340 0.000 0.000 0.330 248 R C -0.681 175.648 176.300 0.047 0.000 1.069 248 R CA -0.044 56.087 56.100 0.050 0.000 0.941 248 R CB 0.274 30.598 30.300 0.040 0.000 0.998 248 R HN -0.094 nan 8.270 nan 0.000 0.452 249 K N 2.174 122.608 120.400 0.057 0.000 2.258 249 K HA 0.056 4.376 4.320 0.000 0.000 0.264 249 K C 0.241 176.864 176.600 0.037 0.000 1.007 249 K CA -0.017 56.296 56.287 0.043 0.000 0.941 249 K CB 0.780 33.307 32.500 0.046 0.000 0.966 249 K HN 0.787 nan 8.250 nan 0.000 0.480 250 S N 0.210 115.925 115.700 0.024 0.000 2.580 250 S HA -0.021 4.449 4.470 0.000 0.000 0.266 250 S C 1.483 176.089 174.600 0.010 0.000 1.354 250 S CA -0.845 57.365 58.200 0.016 0.000 1.008 250 S CB 0.802 64.009 63.200 0.011 0.000 0.898 250 S HN 0.344 nan 8.310 nan 0.000 0.555 251 V N 1.721 121.638 119.914 0.006 0.000 2.392 251 V HA -0.172 3.948 4.120 0.000 0.000 0.249 251 V C 2.453 178.542 176.094 -0.009 0.000 1.059 251 V CA 1.848 64.146 62.300 -0.004 0.000 1.051 251 V CB -1.171 30.651 31.823 -0.003 0.000 0.658 251 V HN 0.794 nan 8.190 nan 0.000 0.455 252 V N 0.563 120.475 119.914 -0.004 0.000 2.237 252 V HA -0.279 3.841 4.120 0.000 0.000 0.245 252 V C 2.762 178.853 176.094 -0.006 0.000 1.046 252 V CA 2.194 64.491 62.300 -0.004 0.000 1.007 252 V CB -1.391 30.432 31.823 -0.000 0.000 0.638 252 V HN 0.552 nan 8.190 nan 0.000 0.445 253 A N -0.054 122.766 122.820 -0.001 0.000 1.940 253 A HA -0.121 4.199 4.320 0.000 0.000 0.219 253 A C 2.324 179.903 177.584 -0.007 0.000 1.176 253 A CA 2.271 54.309 52.037 0.001 0.000 0.631 253 A CB -0.724 18.282 19.000 0.010 0.000 0.814 253 A HN 0.631 nan 8.150 nan 0.000 0.446 254 A N -1.636 121.174 122.820 -0.017 0.000 2.016 254 A HA 0.230 4.550 4.320 0.000 0.000 0.217 254 A C 1.716 179.267 177.584 -0.054 0.000 1.162 254 A CA 1.073 53.083 52.037 -0.045 0.000 0.662 254 A CB -0.262 18.692 19.000 -0.078 0.000 0.812 254 A HN 0.511 nan 8.150 nan 0.000 0.450 255 M N 0.525 120.102 119.600 -0.038 0.000 3.568 255 M HA 0.483 4.963 4.480 0.000 0.000 0.213 255 M C -1.011 175.276 176.300 -0.022 0.000 1.256 255 M CA -0.110 55.170 55.300 -0.034 0.000 1.418 255 M CB -0.240 32.343 32.600 -0.028 0.000 1.102 255 M HN 0.331 nan 8.290 nan 0.000 0.599 256 L N 0.000 121.210 121.223 -0.021 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 256 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502