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 2j8c_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 V 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 0.000 176.312 176.300 0.020 0.000 2.045 11 D CA 0.000 54.006 54.000 0.011 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 0.871 122.106 121.223 0.019 0.000 2.083 12 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 12 L C 2.483 179.375 176.870 0.035 0.000 1.083 12 L CA 2.631 57.486 54.840 0.025 0.000 0.752 12 L CB -1.309 40.760 42.059 0.016 0.000 0.899 12 L HN 0.705 nan 8.230 nan 0.000 0.433 13 A N -1.271 121.568 122.820 0.032 0.000 1.898 13 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 13 A C 2.430 180.055 177.584 0.069 0.000 1.181 13 A CA 1.668 53.729 52.037 0.040 0.000 0.620 13 A CB -0.504 18.513 19.000 0.029 0.000 0.819 13 A HN 0.482 nan 8.150 nan 0.000 0.442 14 S N -0.336 115.405 115.700 0.069 0.000 2.368 14 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 14 S C 1.877 176.560 174.600 0.139 0.000 1.030 14 S CA 1.497 59.755 58.200 0.095 0.000 0.999 14 S CB -0.465 62.767 63.200 0.054 0.000 0.844 14 S HN 0.505 nan 8.310 nan 0.000 0.459 15 L N 2.005 123.291 121.223 0.105 0.000 2.042 15 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 15 L C 2.343 179.332 176.870 0.197 0.000 1.076 15 L CA 1.962 56.889 54.840 0.144 0.000 0.749 15 L CB -1.079 41.033 42.059 0.088 0.000 0.893 15 L HN 0.243 nan 8.230 nan 0.000 0.432 16 A N -0.620 122.280 122.820 0.134 0.000 1.902 16 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 16 A C 2.289 179.972 177.584 0.165 0.000 1.181 16 A CA 2.099 54.206 52.037 0.116 0.000 0.623 16 A CB -0.932 18.102 19.000 0.056 0.000 0.818 16 A HN 0.491 nan 8.150 nan 0.000 0.443 17 I N -1.953 118.728 120.570 0.185 0.000 2.286 17 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 17 I C 2.198 178.552 176.117 0.396 0.000 1.104 17 I CA 1.344 62.784 61.300 0.233 0.000 1.397 17 I CB -0.487 37.648 38.000 0.224 0.000 1.072 17 I HN 0.492 nan 8.210 nan 0.000 0.417 18 Y N 0.725 121.180 120.300 0.259 0.000 2.128 18 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 18 Y C 2.583 178.631 175.900 0.247 0.000 1.154 18 Y CA 2.143 60.403 58.100 0.267 0.000 1.149 18 Y CB -0.642 37.914 38.460 0.159 0.000 0.976 18 Y HN 0.167 nan 8.280 nan 0.000 0.505 19 S N 0.240 116.046 115.700 0.177 0.000 2.382 19 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 19 S C 1.752 176.387 174.600 0.059 0.000 1.027 19 S CA 1.323 59.557 58.200 0.057 0.000 0.991 19 S CB -0.851 62.426 63.200 0.127 0.000 0.823 19 S HN 0.608 nan 8.310 nan 0.000 0.469 20 F N 0.845 120.792 119.950 -0.005 0.000 2.134 20 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 20 F C 1.748 177.526 175.800 -0.036 0.000 1.097 20 F CA 1.235 59.205 58.000 -0.050 0.000 1.264 20 F CB -0.403 38.476 39.000 -0.202 0.000 1.001 20 F HN 0.220 nan 8.300 nan 0.000 0.479 21 W N 0.490 121.820 121.300 0.051 0.000 2.363 21 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 21 W C 2.323 178.725 176.519 -0.195 0.000 1.212 21 W CA 1.134 58.443 57.345 -0.060 0.000 1.260 21 W CB -0.410 29.060 29.460 0.017 0.000 1.131 21 W HN 0.007 nan 8.180 nan 0.000 0.530 22 I N -0.882 119.672 120.570 -0.028 0.000 2.202 22 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 22 I C 2.315 178.374 176.117 -0.097 0.000 1.091 22 I CA 1.295 62.533 61.300 -0.105 0.000 1.368 22 I CB -0.742 37.142 38.000 -0.194 0.000 1.058 22 I HN -0.056 nan 8.210 nan 0.000 0.410 23 F N 1.447 121.244 119.950 -0.257 0.000 2.095 23 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 23 F C 2.159 177.766 175.800 -0.322 0.000 1.104 23 F CA 1.616 59.443 58.000 -0.288 0.000 1.232 23 F CB -0.366 38.422 39.000 -0.354 0.000 0.987 23 F HN -0.047 nan 8.300 nan 0.000 0.475 24 L N 0.933 121.772 121.223 -0.639 0.000 2.046 24 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 24 L C 2.516 179.196 176.870 -0.318 0.000 1.077 24 L CA 2.052 56.520 54.840 -0.620 0.000 0.747 24 L CB -1.509 40.261 42.059 -0.482 0.000 0.896 24 L HN 0.206 nan 8.230 nan 0.000 0.432 25 A N -0.559 122.173 122.820 -0.147 0.000 1.908 25 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 25 A C 2.357 179.906 177.584 -0.058 0.000 1.181 25 A CA 1.675 53.686 52.037 -0.043 0.000 0.627 25 A CB -1.616 17.376 19.000 -0.014 0.000 0.818 25 A HN 0.524 nan 8.150 nan 0.000 0.445 26 G N -0.304 108.408 108.800 -0.147 0.000 2.440 26 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 26 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 26 G C 1.501 176.347 174.900 -0.089 0.000 1.154 26 G CA 1.247 46.285 45.100 -0.104 0.000 0.767 26 G HN 0.525 nan 8.290 nan 0.000 0.552 27 L N 0.620 121.627 121.223 -0.359 0.000 2.056 27 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 27 L C 2.659 179.517 176.870 -0.020 0.000 1.078 27 L CA 1.328 55.995 54.840 -0.287 0.000 0.749 27 L CB -0.360 41.313 42.059 -0.643 0.000 0.901 27 L HN 0.255 nan 8.230 nan 0.000 0.433 28 I N -1.538 119.011 120.570 -0.035 0.000 2.226 28 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 28 I C 2.366 178.542 176.117 0.098 0.000 1.100 28 I CA 1.665 62.984 61.300 0.032 0.000 1.374 28 I CB -0.471 37.564 38.000 0.058 0.000 1.057 28 I HN 0.351 nan 8.210 nan 0.000 0.413 29 Y N 0.694 121.039 120.300 0.075 0.000 2.128 29 Y HA -0.383 4.167 4.550 0.000 0.000 0.284 29 Y C 2.603 178.558 175.900 0.091 0.000 1.154 29 Y CA 1.933 60.132 58.100 0.166 0.000 1.149 29 Y CB -0.663 37.881 38.460 0.140 0.000 0.976 29 Y HN 0.244 nan 8.280 nan 0.000 0.505 30 Y N 0.144 120.462 120.300 0.029 0.000 2.128 30 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 30 Y C 2.040 177.851 175.900 -0.149 0.000 1.154 30 Y CA 2.147 60.201 58.100 -0.076 0.000 1.149 30 Y CB -0.725 37.718 38.460 -0.028 0.000 0.976 30 Y HN 0.155 nan 8.280 nan 0.000 0.505 31 L N -0.000 121.095 121.223 -0.213 0.000 2.046 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 31 L C 2.628 179.267 176.870 -0.385 0.000 1.077 31 L CA 1.743 56.378 54.840 -0.341 0.000 0.747 31 L CB -0.712 41.271 42.059 -0.126 0.000 0.896 31 L HN 0.266 nan 8.230 nan 0.000 0.432 32 Q N 0.291 119.851 119.800 -0.400 0.000 2.084 32 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 32 Q C 2.194 177.837 176.000 -0.596 0.000 0.978 32 Q CA 2.678 58.133 55.803 -0.579 0.000 0.844 32 Q CB -0.488 27.651 28.738 -0.999 0.000 0.898 32 Q HN 0.588 nan 8.270 nan 0.000 0.426 33 T N -1.712 112.499 114.554 -0.572 0.000 2.821 33 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 33 T C 1.526 175.985 174.700 -0.402 0.000 1.046 33 T CA 1.136 62.946 62.100 -0.483 0.000 1.139 33 T CB -0.313 68.275 68.868 -0.468 0.000 0.871 33 T HN 0.196 nan 8.240 nan 0.000 0.454 34 E N 1.865 121.793 120.200 -0.454 0.000 2.118 34 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 34 E C 1.831 178.271 176.600 -0.268 0.000 0.992 34 E CA 0.722 56.892 56.400 -0.383 0.000 0.804 34 E CB -0.431 28.946 29.700 -0.538 0.000 0.741 34 E HN 0.611 nan 8.360 nan 0.000 0.458 35 N N 0.019 118.544 118.700 -0.291 0.000 2.515 35 N HA 0.021 4.761 4.740 -0.000 0.000 0.191 35 N C 0.818 176.209 175.510 -0.199 0.000 1.182 35 N CA 0.252 53.178 53.050 -0.207 0.000 0.879 35 N CB 0.126 38.496 38.487 -0.195 0.000 0.984 35 N HN 0.213 nan 8.380 nan 0.000 0.453 36 M N -0.457 118.966 119.600 -0.296 0.000 2.475 36 M HA 0.187 4.667 4.480 -0.000 0.000 0.283 36 M C 1.166 177.391 176.300 -0.125 0.000 1.165 36 M CA -0.047 55.022 55.300 -0.385 0.000 0.976 36 M CB 0.496 32.632 32.600 -0.773 0.000 1.428 36 M HN -0.094 nan 8.290 nan 0.000 0.495 37 R N 0.605 121.068 120.500 -0.063 0.000 2.276 37 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 37 R C -0.024 176.312 176.300 0.060 0.000 1.017 37 R CA 0.716 56.819 56.100 0.003 0.000 1.010 37 R CB 0.205 30.514 30.300 0.015 0.000 0.900 37 R HN 0.335 nan 8.270 nan 0.000 0.469 38 E N -0.714 119.539 120.200 0.088 0.000 2.266 38 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 38 E C 0.235 176.920 176.600 0.142 0.000 0.879 38 E CA -0.255 56.198 56.400 0.088 0.000 0.762 38 E CB 1.991 31.719 29.700 0.046 0.000 1.199 38 E HN 0.159 nan 8.360 nan 0.000 0.422 39 G N 1.565 110.403 108.800 0.064 0.000 2.205 39 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 39 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 39 G C -0.331 174.486 174.900 -0.139 0.000 0.980 39 G CA 0.417 45.491 45.100 -0.043 0.000 0.632 39 G HN 0.403 nan 8.290 nan 0.000 0.533 40 Y N 0.635 120.921 120.300 -0.024 0.000 2.487 40 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 40 Y C -1.831 174.061 175.900 -0.012 0.000 1.076 40 Y CA -2.364 55.725 58.100 -0.018 0.000 1.115 40 Y CB 1.271 39.718 38.460 -0.021 0.000 1.235 40 Y HN -0.059 nan 8.280 nan 0.000 0.468 41 P HA 0.086 nan 4.420 nan 0.000 0.269 41 P C -0.653 176.644 177.300 -0.005 0.000 1.215 41 P CA -0.147 63.032 63.100 0.131 0.000 0.780 41 P CB 0.516 32.262 31.700 0.078 0.000 0.898 42 L N 1.664 122.865 121.223 -0.036 0.000 2.467 42 L HA 0.149 4.489 4.340 -0.000 0.000 0.270 42 L C 1.028 177.858 176.870 -0.067 0.000 1.205 42 L CA 0.443 55.198 54.840 -0.140 0.000 0.828 42 L CB -0.049 41.946 42.059 -0.107 0.000 1.101 42 L HN 0.405 nan 8.230 nan 0.000 0.479 43 E N 1.049 121.200 120.200 -0.082 0.000 2.320 43 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 43 E C -0.979 175.596 176.600 -0.042 0.000 0.923 43 E CA -1.004 55.364 56.400 -0.052 0.000 0.796 43 E CB 1.518 31.181 29.700 -0.063 0.000 1.262 43 E HN 0.495 nan 8.360 nan 0.000 0.428 44 N N 1.050 119.735 118.700 -0.025 0.000 2.381 44 N HA 0.000 4.740 4.740 -0.000 0.000 0.254 44 N C 0.583 176.078 175.510 -0.025 0.000 1.264 44 N CA 0.133 53.175 53.050 -0.014 0.000 0.942 44 N CB 0.512 38.999 38.487 -0.001 0.000 1.190 44 N HN 0.518 nan 8.380 nan 0.000 0.495 45 E N -0.065 120.132 120.200 -0.005 0.000 2.333 45 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 45 E C 0.246 176.813 176.600 -0.056 0.000 1.007 45 E CA 0.911 57.293 56.400 -0.029 0.000 0.845 45 E CB -0.030 29.716 29.700 0.076 0.000 0.766 45 E HN 0.536 nan 8.360 nan 0.000 0.507 46 D N -0.857 119.528 120.400 -0.025 0.000 2.339 46 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 46 D C 1.261 177.539 176.300 -0.038 0.000 1.050 46 D CA 0.635 54.619 54.000 -0.028 0.000 0.856 46 D CB 0.281 41.077 40.800 -0.007 0.000 0.922 46 D HN 0.163 nan 8.370 nan 0.000 0.518 47 G N 0.152 108.924 108.800 -0.047 0.000 2.176 47 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 47 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 47 G C 0.509 175.390 174.900 -0.032 0.000 0.979 47 G CA 0.548 45.619 45.100 -0.047 0.000 0.641 47 G HN 0.793 nan 8.290 nan 0.000 0.530 48 T N -0.825 113.716 114.554 -0.022 0.000 2.874 48 T HA 0.628 4.978 4.350 -0.000 0.000 0.281 48 T C -2.521 172.172 174.700 -0.012 0.000 0.994 48 T CA -1.581 60.511 62.100 -0.013 0.000 1.015 48 T CB 2.119 70.984 68.868 -0.006 0.000 1.028 48 T HN 0.044 nan 8.240 nan 0.000 0.523 49 P HA 0.351 nan 4.420 nan 0.000 0.267 49 P C -0.543 176.759 177.300 0.004 0.000 1.205 49 P CA -0.271 62.829 63.100 0.001 0.000 0.765 49 P CB 0.156 31.862 31.700 0.010 0.000 0.828 50 A N 3.508 126.329 122.820 0.003 0.000 2.407 50 A HA 0.436 4.756 4.320 -0.000 0.000 0.248 50 A C 1.627 179.222 177.584 0.018 0.000 1.082 50 A CA 0.321 52.362 52.037 0.008 0.000 0.785 50 A CB -0.100 18.902 19.000 0.004 0.000 1.020 50 A HN 0.577 nan 8.150 nan 0.000 0.489 51 A N 1.876 124.706 122.820 0.018 0.000 1.902 51 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 51 A C 1.231 178.832 177.584 0.027 0.000 1.181 51 A CA 1.598 53.647 52.037 0.020 0.000 0.623 51 A CB -0.369 18.641 19.000 0.017 0.000 0.818 51 A HN 0.768 nan 8.150 nan 0.000 0.443 52 N N 0.405 119.123 118.700 0.030 0.000 2.485 52 N HA 0.193 4.933 4.740 -0.000 0.000 0.243 52 N C 0.116 175.661 175.510 0.059 0.000 0.987 52 N CA -0.204 52.869 53.050 0.038 0.000 0.940 52 N CB 0.976 39.483 38.487 0.033 0.000 1.122 52 N HN 0.221 nan 8.380 nan 0.000 0.509 53 Q N 1.987 121.831 119.800 0.073 0.000 2.319 53 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 53 Q C 0.761 176.850 176.000 0.148 0.000 0.896 53 Q CA 0.090 55.964 55.803 0.119 0.000 0.942 53 Q CB 0.231 29.037 28.738 0.113 0.000 1.083 53 Q HN 0.864 nan 8.270 nan 0.000 0.510 54 G N 2.225 111.089 108.800 0.108 0.000 2.760 54 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 54 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 54 G C -1.988 172.950 174.900 0.065 0.000 1.359 54 G CA -0.189 44.978 45.100 0.112 0.000 0.861 54 G HN 0.141 nan 8.290 nan 0.000 0.541 55 P HA 0.247 nan 4.420 nan 0.000 0.240 55 P C 0.255 177.417 177.300 -0.230 0.000 1.190 55 P CA 0.548 63.545 63.100 -0.171 0.000 0.781 55 P CB 0.150 31.651 31.700 -0.331 0.000 0.931 56 F N 3.087 123.041 119.950 0.007 0.000 2.408 56 F HA 0.409 4.936 4.527 -0.000 0.000 0.344 56 F C -1.650 174.099 175.800 -0.085 0.000 1.112 56 F CA -2.534 55.435 58.000 -0.051 0.000 1.096 56 F CB 0.486 39.373 39.000 -0.188 0.000 1.129 56 F HN -0.136 nan 8.300 nan 0.000 0.486 57 P HA 0.303 nan 4.420 nan 0.000 0.281 57 P C -0.698 176.577 177.300 -0.041 0.000 1.264 57 P CA -0.565 62.557 63.100 0.037 0.000 0.824 57 P CB 1.223 32.963 31.700 0.067 0.000 1.092 58 L N 2.261 123.458 121.223 -0.043 0.000 2.456 58 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 58 L C -1.407 175.424 176.870 -0.065 0.000 1.189 58 L CA -1.485 53.307 54.840 -0.080 0.000 0.846 58 L CB -0.324 41.715 42.059 -0.034 0.000 1.111 58 L HN 0.344 nan 8.230 nan 0.000 0.475 59 P HA 0.105 nan 4.420 nan 0.000 0.276 59 P C -0.775 176.506 177.300 -0.031 0.000 1.252 59 P CA -0.680 62.382 63.100 -0.064 0.000 0.802 59 P CB 0.623 32.264 31.700 -0.099 0.000 1.035 60 K N 1.057 121.450 120.400 -0.012 0.000 2.485 60 K HA 0.180 4.500 4.320 -0.000 0.000 0.277 60 K C -1.983 174.604 176.600 -0.021 0.000 0.990 60 K CA -0.725 55.557 56.287 -0.008 0.000 0.994 60 K CB -1.541 30.959 32.500 0.001 0.000 0.906 60 K HN 0.537 nan 8.250 nan 0.000 0.488 61 P HA 0.074 nan 4.420 nan 0.000 0.267 61 P C -0.446 176.822 177.300 -0.054 0.000 1.200 61 P CA -0.056 63.029 63.100 -0.026 0.000 0.772 61 P CB 0.349 32.041 31.700 -0.013 0.000 0.855 62 K N -0.103 120.245 120.400 -0.088 0.000 2.340 62 K HA 0.752 5.072 4.320 -0.000 0.000 0.244 62 K C -1.124 175.353 176.600 -0.205 0.000 0.973 62 K CA -0.744 55.437 56.287 -0.177 0.000 0.828 62 K CB 1.340 33.672 32.500 -0.281 0.000 1.226 62 K HN 0.162 nan 8.250 nan 0.000 0.437 63 T N 2.038 116.441 114.554 -0.251 0.000 2.812 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 63 T C -1.172 173.375 174.700 -0.255 0.000 0.990 63 T CA -0.536 61.465 62.100 -0.164 0.000 0.960 63 T CB 0.189 69.020 68.868 -0.063 0.000 0.948 63 T HN 0.357 nan 8.240 nan 0.000 0.438 64 F N 2.609 122.557 119.950 -0.004 0.000 2.404 64 F HA 0.513 5.040 4.527 0.000 0.000 0.345 64 F C 0.577 176.371 175.800 -0.010 0.000 1.110 64 F CA -1.066 56.930 58.000 -0.006 0.000 1.130 64 F CB 0.624 39.621 39.000 -0.005 0.000 1.129 64 F HN 0.364 nan 8.300 nan 0.000 0.500 65 I N 4.992 125.651 120.570 0.149 0.000 2.325 65 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 65 I C -0.448 175.709 176.117 0.068 0.000 1.019 65 I CA -0.281 61.066 61.300 0.078 0.000 1.302 65 I CB 0.596 38.614 38.000 0.030 0.000 1.401 65 I HN 0.349 nan 8.210 nan 0.000 0.485 66 L N 8.458 129.708 121.223 0.045 0.000 2.312 66 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 66 L C -1.966 174.877 176.870 -0.045 0.000 1.070 66 L CA -1.863 52.983 54.840 0.010 0.000 0.805 66 L CB 0.354 42.426 42.059 0.022 0.000 1.174 66 L HN 0.360 nan 8.230 nan 0.000 0.434 67 P HA 0.075 nan 4.420 nan 0.000 0.274 67 P C -0.501 176.645 177.300 -0.256 0.000 1.256 67 P CA -0.092 62.812 63.100 -0.327 0.000 0.795 67 P CB 0.330 31.660 31.700 -0.616 0.000 1.038 68 H N -0.821 118.242 119.070 -0.011 0.000 2.862 68 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 68 H C 1.157 176.480 175.328 -0.008 0.000 1.211 68 H CA 1.189 57.227 56.048 -0.016 0.000 1.140 68 H CB -2.317 27.431 29.762 -0.024 0.000 1.341 68 H HN 0.946 nan 8.280 nan 0.000 0.392 69 G N 0.057 108.890 108.800 0.055 0.000 2.143 69 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.248 69 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.248 69 G C 1.214 176.139 174.900 0.040 0.000 0.991 69 G CA 0.470 45.594 45.100 0.041 0.000 0.689 69 G HN 0.497 nan 8.290 nan 0.000 0.522 70 R N 0.346 120.872 120.500 0.044 0.000 2.313 70 R HA 0.332 4.672 4.340 -0.000 0.000 0.199 70 R C 1.798 178.117 176.300 0.032 0.000 0.958 70 R CA 1.272 57.397 56.100 0.042 0.000 1.047 70 R CB -0.214 30.117 30.300 0.051 0.000 0.955 70 R HN 1.559 nan 8.270 nan 0.000 0.481 71 G N 0.615 109.431 108.800 0.027 0.000 2.475 71 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.223 71 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.223 71 G C -0.273 174.650 174.900 0.038 0.000 1.201 71 G CA -0.172 44.945 45.100 0.029 0.000 0.962 71 G HN 0.349 nan 8.290 nan 0.000 0.586 72 T N -2.377 112.206 114.554 0.048 0.000 2.883 72 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 72 T C -1.079 173.675 174.700 0.090 0.000 1.117 72 T CA 0.019 62.163 62.100 0.074 0.000 1.006 72 T CB 2.156 71.060 68.868 0.061 0.000 1.191 72 T HN 1.981 nan 8.240 nan 0.000 0.508 73 L N 0.909 122.224 121.223 0.153 0.000 2.356 73 L HA 0.759 5.099 4.340 -0.000 0.000 0.277 73 L C -0.821 176.172 176.870 0.206 0.000 0.996 73 L CA -0.036 54.903 54.840 0.166 0.000 0.822 73 L CB 2.137 44.294 42.059 0.164 0.000 1.256 73 L HN 0.950 nan 8.230 nan 0.000 0.413 74 T N 5.081 119.711 114.554 0.126 0.000 2.786 74 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 74 T C -0.854 173.900 174.700 0.090 0.000 0.992 74 T CA -0.404 61.749 62.100 0.088 0.000 0.954 74 T CB 1.268 70.161 68.868 0.041 0.000 0.934 74 T HN 0.605 nan 8.240 nan 0.000 0.440 75 V N 1.826 121.796 119.914 0.093 0.000 2.841 75 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 75 V C -2.918 173.199 176.094 0.039 0.000 1.090 75 V CA -3.090 59.261 62.300 0.085 0.000 0.930 75 V CB 1.906 33.813 31.823 0.141 0.000 1.014 75 V HN 0.510 nan 8.190 nan 0.000 0.425 76 P HA 0.551 nan 4.420 nan 0.000 0.272 76 P C 0.048 177.370 177.300 0.037 0.000 1.230 76 P CA 0.472 63.594 63.100 0.037 0.000 0.788 76 P CB 1.288 33.004 31.700 0.026 0.000 0.949 77 G N 0.253 109.077 108.800 0.041 0.000 2.682 77 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 77 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 77 G C -3.099 171.820 174.900 0.031 0.000 1.425 77 G CA -1.285 43.836 45.100 0.034 0.000 0.807 77 G HN 0.246 nan 8.290 nan 0.000 0.482 78 P HA 0.170 nan 4.420 nan 0.000 0.261 78 P C -0.564 176.746 177.300 0.016 0.000 1.183 78 P CA 0.322 63.434 63.100 0.019 0.000 0.761 78 P CB 0.593 32.302 31.700 0.016 0.000 0.785 79 E N 1.659 121.866 120.200 0.011 0.000 2.197 79 E HA 0.425 4.775 4.350 -0.000 0.000 0.281 79 E C -0.232 176.363 176.600 -0.009 0.000 0.995 79 E CA -0.216 56.185 56.400 0.002 0.000 0.808 79 E CB 1.423 31.121 29.700 -0.004 0.000 1.093 79 E HN 0.487 nan 8.360 nan 0.000 0.394 80 S N 1.584 117.277 115.700 -0.012 0.000 2.533 80 S HA 0.293 4.763 4.470 -0.000 0.000 0.271 80 S C 0.520 175.102 174.600 -0.029 0.000 1.143 80 S CA -0.844 57.344 58.200 -0.021 0.000 0.891 80 S CB 1.744 64.938 63.200 -0.011 0.000 1.105 80 S HN 0.288 nan 8.310 nan 0.000 0.468 81 E N 1.038 121.208 120.200 -0.049 0.000 2.150 81 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 81 E C -0.321 176.246 176.600 -0.055 0.000 0.985 81 E CA 0.952 57.309 56.400 -0.073 0.000 0.814 81 E CB -0.382 29.251 29.700 -0.111 0.000 0.752 81 E HN 0.804 nan 8.360 nan 0.000 0.466 82 D N 0.152 120.534 120.400 -0.029 0.000 2.911 82 D HA -0.202 4.438 4.640 -0.000 0.000 0.227 82 D C -0.090 176.219 176.300 0.015 0.000 1.164 82 D CA 1.335 55.338 54.000 0.004 0.000 0.782 82 D CB -1.229 39.589 40.800 0.029 0.000 1.094 82 D HN 0.430 nan 8.370 nan 0.000 0.425 83 R N -2.353 118.123 120.500 -0.039 0.000 2.664 83 R HA 0.683 5.023 4.340 -0.000 0.000 0.266 83 R C -3.251 172.996 176.300 -0.088 0.000 1.046 83 R CA -1.524 54.548 56.100 -0.047 0.000 0.885 83 R CB 0.660 30.834 30.300 -0.210 0.000 1.254 83 R HN -0.253 nan 8.270 nan 0.000 0.465 84 P HA 0.330 nan 4.420 nan 0.000 0.275 84 P C -0.826 176.408 177.300 -0.109 0.000 1.228 84 P CA -0.454 62.613 63.100 -0.055 0.000 0.786 84 P CB 0.637 32.332 31.700 -0.008 0.000 0.927 85 I N 1.266 121.775 120.570 -0.102 0.000 2.411 85 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 85 I C 0.124 176.194 176.117 -0.078 0.000 1.012 85 I CA -0.842 60.384 61.300 -0.123 0.000 1.119 85 I CB 1.713 39.628 38.000 -0.142 0.000 1.261 85 I HN 0.304 nan 8.210 nan 0.000 0.448 86 A N 8.563 131.345 122.820 -0.063 0.000 3.126 86 A HA 0.654 4.974 4.320 -0.000 0.000 0.268 86 A C -0.238 177.329 177.584 -0.028 0.000 1.605 86 A CA 0.022 52.038 52.037 -0.036 0.000 1.305 86 A CB -0.407 18.578 19.000 -0.024 0.000 1.160 86 A HN 0.653 nan 8.150 nan 0.000 0.609 87 L N 0.123 121.333 121.223 -0.022 0.000 2.350 87 L HA 0.890 5.230 4.340 -0.000 0.000 0.260 87 L C 0.048 176.939 176.870 0.035 0.000 1.015 87 L CA -0.793 54.056 54.840 0.014 0.000 0.821 87 L CB 2.314 44.385 42.059 0.019 0.000 1.370 87 L HN 0.422 nan 8.230 nan 0.000 0.416 88 A N 1.051 123.919 122.820 0.080 0.000 2.539 88 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 88 A C -0.887 176.787 177.584 0.151 0.000 1.073 88 A CA -0.723 51.371 52.037 0.094 0.000 0.700 88 A CB 1.714 20.740 19.000 0.043 0.000 1.296 88 A HN 0.710 nan 8.150 nan 0.000 0.405 89 R N 0.206 120.807 120.500 0.169 0.000 2.698 89 R HA 0.197 4.537 4.340 -0.000 0.000 0.266 89 R C 0.942 177.231 176.300 -0.018 0.000 1.026 89 R CA 1.071 57.228 56.100 0.096 0.000 1.102 89 R CB 0.358 30.708 30.300 0.083 0.000 0.978 89 R HN 0.875 nan 8.270 nan 0.000 0.436 90 T N -1.913 112.582 114.554 -0.100 0.000 3.044 90 T HA 0.385 4.735 4.350 -0.000 0.000 0.260 90 T C 0.261 174.860 174.700 -0.167 0.000 1.019 90 T CA -0.066 61.975 62.100 -0.099 0.000 0.921 90 T CB 0.674 69.493 68.868 -0.081 0.000 1.053 90 T HN 0.555 nan 8.240 nan 0.000 0.533 91 A N 0.897 123.604 122.820 -0.188 0.000 2.532 91 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 91 A C 0.805 178.298 177.584 -0.152 0.000 1.143 91 A CA -0.259 51.600 52.037 -0.297 0.000 0.728 91 A CB 1.276 19.891 19.000 -0.642 0.000 1.317 91 A HN 0.624 nan 8.150 nan 0.000 0.414 92 V N -1.200 118.624 119.914 -0.151 0.000 3.623 92 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 92 V C 0.534 176.620 176.094 -0.014 0.000 1.248 92 V CA 1.161 63.423 62.300 -0.065 0.000 1.156 92 V CB -1.374 30.412 31.823 -0.062 0.000 0.870 92 V HN 1.141 nan 8.190 nan 0.000 0.453 93 S N -1.202 114.507 115.700 0.014 0.000 2.704 93 S HA 0.571 5.041 4.470 -0.000 0.000 0.296 93 S C -0.551 174.163 174.600 0.190 0.000 1.138 93 S CA -0.853 57.406 58.200 0.098 0.000 0.875 93 S CB 1.746 65.017 63.200 0.119 0.000 1.151 93 S HN 0.360 nan 8.310 nan 0.000 0.500 94 E N -0.269 120.023 120.200 0.154 0.000 2.390 94 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 94 E C 0.920 177.594 176.600 0.124 0.000 1.076 94 E CA 0.816 57.298 56.400 0.136 0.000 0.905 94 E CB 0.657 30.404 29.700 0.079 0.000 0.984 94 E HN 1.217 nan 8.360 nan 0.000 0.427 95 G N 1.649 110.481 108.800 0.053 0.000 2.179 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 95 G C -0.237 174.456 174.900 -0.346 0.000 0.990 95 G CA -0.423 44.591 45.100 -0.144 0.000 0.646 95 G HN 0.353 nan 8.290 nan 0.000 0.517 96 F N 0.918 120.805 119.950 -0.104 0.000 2.497 96 F HA 0.672 5.199 4.527 -0.000 0.000 0.331 96 F C -1.663 173.970 175.800 -0.279 0.000 1.060 96 F CA -2.357 55.551 58.000 -0.154 0.000 0.989 96 F CB 1.143 40.053 39.000 -0.150 0.000 1.245 96 F HN -0.172 nan 8.300 nan 0.000 0.486 97 P HA 0.145 nan 4.420 nan 0.000 0.272 97 P C -1.557 175.576 177.300 -0.279 0.000 1.240 97 P CA -0.061 62.997 63.100 -0.070 0.000 0.791 97 P CB 0.310 32.023 31.700 0.021 0.000 0.978 98 H N -0.516 118.585 119.070 0.051 0.000 2.511 98 H HA 0.581 5.137 4.556 -0.000 0.000 0.328 98 H C -0.156 175.189 175.328 0.027 0.000 1.044 98 H CA -0.657 55.411 56.048 0.034 0.000 1.212 98 H CB 0.939 30.711 29.762 0.017 0.000 1.428 98 H HN 0.379 nan 8.280 nan 0.000 0.483 99 A N 4.954 127.829 122.820 0.092 0.000 2.366 99 A HA 0.358 4.678 4.320 -0.000 0.000 0.272 99 A C -2.346 175.266 177.584 0.046 0.000 1.135 99 A CA -1.545 50.527 52.037 0.058 0.000 0.804 99 A CB -0.074 18.943 19.000 0.028 0.000 1.064 99 A HN 0.473 nan 8.150 nan 0.000 0.499 100 P HA 0.027 nan 4.420 nan 0.000 0.264 100 P C 1.038 178.327 177.300 -0.018 0.000 1.183 100 P CA 0.596 63.686 63.100 -0.016 0.000 0.763 100 P CB 0.638 32.291 31.700 -0.077 0.000 0.807 101 T N -0.197 114.346 114.554 -0.017 0.000 3.081 101 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 101 T C 0.975 175.662 174.700 -0.022 0.000 1.113 101 T CA 0.656 62.748 62.100 -0.014 0.000 1.082 101 T CB -0.163 68.700 68.868 -0.008 0.000 0.939 101 T HN 0.440 nan 8.240 nan 0.000 0.506 102 G N 0.402 109.181 108.800 -0.035 0.000 3.259 102 G HA2 0.444 4.404 3.960 -0.000 0.000 0.178 102 G HA3 0.444 4.404 3.960 -0.000 0.000 0.178 102 G C -1.628 173.230 174.900 -0.071 0.000 1.129 102 G CA -0.453 44.624 45.100 -0.039 0.000 0.816 102 G HN 0.190 nan 8.290 nan 0.000 0.634 103 D N 1.178 121.537 120.400 -0.068 0.000 2.336 103 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 103 D C -1.153 175.050 176.300 -0.161 0.000 1.213 103 D CA -2.001 51.933 54.000 -0.110 0.000 0.870 103 D CB 1.889 42.656 40.800 -0.055 0.000 1.076 103 D HN -0.041 nan 8.370 nan 0.000 0.483 104 P HA -0.117 nan 4.420 nan 0.000 0.221 104 P C 1.662 178.816 177.300 -0.244 0.000 1.150 104 P CA 0.646 63.525 63.100 -0.368 0.000 0.800 104 P CB 0.286 31.508 31.700 -0.796 0.000 0.787 105 M N 0.167 119.610 119.600 -0.262 0.000 2.099 105 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 105 M C 2.023 178.404 176.300 0.135 0.000 1.067 105 M CA 1.755 56.997 55.300 -0.096 0.000 1.124 105 M CB -1.184 31.286 32.600 -0.216 0.000 1.353 105 M HN 0.017 nan 8.290 nan 0.000 0.410 106 K N 0.051 120.516 120.400 0.108 0.000 2.097 106 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 106 K C 1.231 177.920 176.600 0.148 0.000 1.050 106 K CA 1.093 57.470 56.287 0.149 0.000 0.938 106 K CB -0.079 32.471 32.500 0.082 0.000 0.718 106 K HN 0.276 nan 8.250 nan 0.000 0.442 107 D N -0.530 119.928 120.400 0.095 0.000 2.349 107 D HA 0.039 4.678 4.640 -0.000 0.000 0.215 107 D C 0.581 176.965 176.300 0.140 0.000 1.016 107 D CA 0.554 54.614 54.000 0.100 0.000 0.870 107 D CB 0.479 41.289 40.800 0.018 0.000 0.917 107 D HN 0.323 nan 8.370 nan 0.000 0.524 108 G N 1.097 110.007 108.800 0.183 0.000 2.324 108 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.292 108 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.292 108 G C 0.337 175.222 174.900 -0.026 0.000 1.079 108 G CA 0.547 45.776 45.100 0.214 0.000 1.026 108 G HN 0.414 nan 8.290 nan 0.000 0.506 109 V N -2.943 116.972 119.914 0.002 0.000 3.158 109 V HA 1.027 5.147 4.120 -0.000 0.000 0.315 109 V C 1.565 177.708 176.094 0.081 0.000 1.148 109 V CA 0.190 62.479 62.300 -0.019 0.000 1.042 109 V CB 1.284 33.084 31.823 -0.037 0.000 1.101 109 V HN 2.326 nan 8.190 nan 0.000 0.448 110 G N 1.146 109.991 108.800 0.074 0.000 2.566 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 110 G C -1.182 173.770 174.900 0.088 0.000 1.225 110 G CA 0.386 45.560 45.100 0.125 0.000 0.966 110 G HN 0.991 nan 8.290 nan 0.000 0.560 111 P HA 0.228 nan 4.420 nan 0.000 0.242 111 P C 1.142 178.479 177.300 0.062 0.000 1.197 111 P CA 1.713 64.818 63.100 0.008 0.000 0.765 111 P CB -0.101 31.539 31.700 -0.101 0.000 0.936 112 A N -0.524 122.390 122.820 0.157 0.000 2.278 112 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 112 A C 1.043 178.728 177.584 0.168 0.000 1.213 112 A CA 0.005 52.135 52.037 0.156 0.000 0.840 112 A CB -0.712 18.390 19.000 0.171 0.000 0.866 112 A HN 0.103 nan 8.150 nan 0.000 0.489 113 S N 1.384 117.139 115.700 0.092 0.000 2.572 113 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 113 S C -0.100 174.571 174.600 0.119 0.000 1.341 113 S CA -0.060 58.143 58.200 0.005 0.000 1.043 113 S CB 0.154 63.314 63.200 -0.067 0.000 0.887 113 S HN 0.646 nan 8.310 nan 0.000 0.516 114 W N 0.303 121.618 121.300 0.024 0.000 2.882 114 W HA 0.744 5.404 4.660 -0.000 0.000 0.345 114 W C -1.712 174.811 176.519 0.007 0.000 1.125 114 W CA -1.122 56.234 57.345 0.018 0.000 1.167 114 W CB 0.177 29.649 29.460 0.020 0.000 1.431 114 W HN 0.239 nan 8.180 nan 0.000 0.543 115 V N 2.047 122.138 119.914 0.294 0.000 2.630 115 V HA 0.489 4.609 4.120 -0.000 0.000 0.305 115 V C 0.576 176.890 176.094 0.366 0.000 1.046 115 V CA -0.831 61.563 62.300 0.158 0.000 0.934 115 V CB 1.347 33.223 31.823 0.088 0.000 1.003 115 V HN 0.714 nan 8.190 nan 0.000 0.451 116 A N 5.215 128.189 122.820 0.257 0.000 3.026 116 A HA 0.281 4.601 4.320 -0.000 0.000 0.272 116 A C 0.761 178.445 177.584 0.168 0.000 1.782 116 A CA -0.132 52.095 52.037 0.317 0.000 1.451 116 A CB -0.743 18.399 19.000 0.235 0.000 1.081 116 A HN 0.809 nan 8.150 nan 0.000 0.611 117 R N 0.304 120.896 120.500 0.152 0.000 2.726 117 R HA 0.268 4.608 4.340 -0.000 0.000 0.272 117 R C 0.024 176.362 176.300 0.063 0.000 1.097 117 R CA -0.595 55.557 56.100 0.085 0.000 1.198 117 R CB 0.539 30.883 30.300 0.073 0.000 1.114 117 R HN 0.588 nan 8.270 nan 0.000 0.550 118 R N 0.976 121.501 120.500 0.042 0.000 2.585 118 R HA -0.097 4.243 4.340 -0.000 0.000 0.275 118 R C 0.036 176.347 176.300 0.018 0.000 1.018 118 R CA 0.294 56.412 56.100 0.030 0.000 1.072 118 R CB 0.142 30.458 30.300 0.026 0.000 0.953 118 R HN 0.465 nan 8.270 nan 0.000 0.419 119 D N 4.226 124.631 120.400 0.009 0.000 3.085 119 D HA 0.146 4.786 4.640 -0.000 0.000 0.243 119 D C -0.817 175.480 176.300 -0.006 0.000 1.232 119 D CA 0.231 54.225 54.000 -0.010 0.000 0.913 119 D CB -0.198 40.590 40.800 -0.020 0.000 1.108 119 D HN 0.270 nan 8.370 nan 0.000 0.468 120 L N 0.487 121.712 121.223 0.004 0.000 2.376 120 L HA 0.511 4.851 4.340 -0.000 0.000 0.258 120 L C -2.392 174.488 176.870 0.017 0.000 1.013 120 L CA -2.389 52.456 54.840 0.009 0.000 0.822 120 L CB 2.571 44.640 42.059 0.016 0.000 1.388 120 L HN -0.137 nan 8.230 nan 0.000 0.413 121 P HA 0.081 nan 4.420 nan 0.000 0.275 121 P C -0.917 176.407 177.300 0.040 0.000 1.228 121 P CA -0.336 62.786 63.100 0.036 0.000 0.786 121 P CB 0.582 32.306 31.700 0.040 0.000 0.927 122 E N 2.033 122.264 120.200 0.053 0.000 2.413 122 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 122 E C -0.792 175.838 176.600 0.050 0.000 1.015 122 E CA -0.119 56.314 56.400 0.055 0.000 0.916 122 E CB 0.157 29.894 29.700 0.061 0.000 0.947 122 E HN 0.333 nan 8.360 nan 0.000 0.440 123 L N 3.597 124.852 121.223 0.053 0.000 2.334 123 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 123 L C 0.171 177.080 176.870 0.064 0.000 1.013 123 L CA -1.211 53.641 54.840 0.020 0.000 0.816 123 L CB 1.438 43.461 42.059 -0.060 0.000 1.278 123 L HN 0.713 nan 8.230 nan 0.000 0.431 124 D N 0.873 121.309 120.400 0.059 0.000 2.398 124 D HA 0.068 4.708 4.640 -0.000 0.000 0.264 124 D C 1.212 177.608 176.300 0.159 0.000 1.263 124 D CA -0.159 53.910 54.000 0.115 0.000 1.037 124 D CB 0.531 41.421 40.800 0.149 0.000 1.101 124 D HN 0.557 nan 8.370 nan 0.000 0.551 125 G N -2.083 106.808 108.800 0.152 0.000 2.534 125 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 125 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 125 G C 0.863 175.766 174.900 0.006 0.000 1.128 125 G CA 0.519 45.672 45.100 0.088 0.000 0.784 125 G HN 0.591 nan 8.290 nan 0.000 0.542 126 H N -0.949 118.184 119.070 0.104 0.000 2.529 126 H HA 0.355 4.911 4.556 -0.000 0.000 0.277 126 H C 1.921 177.060 175.328 -0.315 0.000 1.004 126 H CA 0.256 56.314 56.048 0.018 0.000 1.167 126 H CB 0.566 30.415 29.762 0.146 0.000 1.445 126 H HN 0.311 nan 8.280 nan 0.000 0.554 127 G N 0.673 109.212 108.800 -0.435 0.000 2.143 127 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 127 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 127 G C -0.129 174.417 174.900 -0.591 0.000 0.991 127 G CA -0.031 44.487 45.100 -0.970 0.000 0.689 127 G HN 0.469 nan 8.290 nan 0.000 0.522 128 H N 0.093 119.089 119.070 -0.124 0.000 2.488 128 H HA 0.326 4.881 4.556 -0.000 0.000 0.347 128 H C 0.519 175.809 175.328 -0.063 0.000 1.174 128 H CA -0.772 55.231 56.048 -0.074 0.000 1.307 128 H CB 0.573 30.312 29.762 -0.038 0.000 1.517 128 H HN 0.094 nan 8.280 nan 0.000 0.554 129 N N 1.690 120.438 118.700 0.080 0.000 2.411 129 N HA -0.084 4.656 4.740 -0.000 0.000 0.265 129 N C 1.316 176.847 175.510 0.035 0.000 1.266 129 N CA 0.280 53.352 53.050 0.036 0.000 0.889 129 N CB 0.879 39.377 38.487 0.017 0.000 1.069 129 N HN 0.597 nan 8.380 nan 0.000 0.476 130 K N 2.608 123.035 120.400 0.044 0.000 2.057 130 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 130 K C 0.066 176.678 176.600 0.020 0.000 1.049 130 K CA 1.021 57.334 56.287 0.042 0.000 0.931 130 K CB 0.177 32.713 32.500 0.061 0.000 0.714 130 K HN 0.535 nan 8.250 nan 0.000 0.440 131 I N 1.692 122.298 120.570 0.059 0.000 2.406 131 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 131 I C -0.768 175.363 176.117 0.024 0.000 0.999 131 I CA -0.750 60.610 61.300 0.100 0.000 1.124 131 I CB 1.924 40.092 38.000 0.280 0.000 1.289 131 I HN -0.011 nan 8.210 nan 0.000 0.441 132 K N 6.761 127.070 120.400 -0.151 0.000 2.477 132 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 132 K C -2.723 173.422 176.600 -0.758 0.000 0.952 132 K CA -1.807 54.212 56.287 -0.446 0.000 0.826 132 K CB 2.546 34.830 32.500 -0.360 0.000 1.331 132 K HN 0.223 nan 8.250 nan 0.000 0.437 133 P HA -0.021 nan 4.420 nan 0.000 0.268 133 P C 0.260 177.242 177.300 -0.529 0.000 1.205 133 P CA 0.144 62.479 63.100 -1.276 0.000 0.771 133 P CB 0.678 31.681 31.700 -1.161 0.000 0.858 134 M N 3.398 122.822 119.600 -0.293 0.000 2.213 134 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 134 M C 1.950 178.197 176.300 -0.089 0.000 1.062 134 M CA 1.858 57.078 55.300 -0.133 0.000 1.105 134 M CB -0.299 32.297 32.600 -0.007 0.000 1.385 134 M HN 0.299 nan 8.290 nan 0.000 0.417 135 K N -0.532 119.803 120.400 -0.108 0.000 2.280 135 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 135 K C 1.258 177.805 176.600 -0.088 0.000 1.047 135 K CA 1.464 57.710 56.287 -0.068 0.000 0.942 135 K CB -0.327 32.139 32.500 -0.056 0.000 0.739 135 K HN 0.348 nan 8.250 nan 0.000 0.457 136 A N 0.793 123.519 122.820 -0.156 0.000 2.348 136 A HA 0.429 4.749 4.320 -0.000 0.000 0.224 136 A C 0.776 178.281 177.584 -0.131 0.000 1.227 136 A CA 0.037 51.985 52.037 -0.148 0.000 0.885 136 A CB 0.234 19.111 19.000 -0.205 0.000 0.933 136 A HN 0.357 nan 8.150 nan 0.000 0.506 137 A N 0.854 123.606 122.820 -0.113 0.000 2.444 137 A HA 0.678 4.998 4.320 -0.000 0.000 0.332 137 A C 0.528 178.201 177.584 0.148 0.000 1.430 137 A CA 0.123 52.123 52.037 -0.062 0.000 0.975 137 A CB -0.434 18.398 19.000 -0.279 0.000 1.147 137 A HN 0.946 nan 8.150 nan 0.000 0.524 138 A N 1.942 124.828 122.820 0.109 0.000 2.425 138 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 138 A C 0.877 178.560 177.584 0.165 0.000 1.084 138 A CA 0.302 52.404 52.037 0.108 0.000 0.781 138 A CB 0.268 19.288 19.000 0.033 0.000 1.019 138 A HN 1.489 nan 8.150 nan 0.000 0.490 139 G N 1.684 110.530 108.800 0.076 0.000 3.058 139 G HA2 0.491 4.451 3.960 -0.000 0.000 0.316 139 G HA3 0.491 4.451 3.960 -0.000 0.000 0.316 139 G C -0.505 174.455 174.900 0.100 0.000 0.951 139 G CA -0.316 44.839 45.100 0.090 0.000 1.535 139 G HN 0.443 nan 8.290 nan 0.000 0.500 140 F N 3.103 123.090 119.950 0.061 0.000 2.399 140 F HA 0.422 4.949 4.527 -0.000 0.000 0.342 140 F C 1.205 177.064 175.800 0.098 0.000 1.106 140 F CA 0.155 58.172 58.000 0.028 0.000 1.196 140 F CB 1.015 39.996 39.000 -0.032 0.000 1.163 140 F HN 0.571 nan 8.300 nan 0.000 0.547 141 H N -0.248 118.889 119.070 0.113 0.000 3.014 141 H HA 0.421 4.977 4.556 -0.000 0.000 0.337 141 H C -1.525 173.847 175.328 0.073 0.000 1.320 141 H CA -1.172 54.920 56.048 0.073 0.000 1.128 141 H CB 0.317 30.090 29.762 0.018 0.000 1.862 141 H HN 0.274 nan 8.280 nan 0.000 0.536 142 V N 2.293 122.277 119.914 0.117 0.000 2.585 142 V HA 0.023 4.143 4.120 -0.000 0.000 0.296 142 V C 1.284 177.436 176.094 0.096 0.000 1.035 142 V CA 1.047 63.386 62.300 0.064 0.000 1.084 142 V CB 0.966 32.841 31.823 0.086 0.000 0.953 142 V HN 0.920 nan 8.190 nan 0.000 0.483 143 S N 2.345 118.049 115.700 0.007 0.000 2.559 143 S HA 0.665 5.135 4.470 -0.000 0.000 0.226 143 S C 0.320 174.946 174.600 0.043 0.000 1.030 143 S CA 0.303 58.525 58.200 0.037 0.000 0.956 143 S CB 0.710 63.865 63.200 -0.076 0.000 0.900 143 S HN 1.323 nan 8.310 nan 0.000 0.510 144 A N -0.126 122.713 122.820 0.031 0.000 2.599 144 A HA 0.762 5.082 4.320 -0.000 0.000 0.294 144 A C 0.195 177.796 177.584 0.029 0.000 1.055 144 A CA -0.165 51.890 52.037 0.029 0.000 0.683 144 A CB 0.490 19.503 19.000 0.020 0.000 1.278 144 A HN 1.791 nan 8.150 nan 0.000 0.412 145 G N 0.205 109.022 108.800 0.028 0.000 2.712 145 G HA2 0.348 4.308 3.960 -0.000 0.000 0.683 145 G HA3 0.348 4.308 3.960 -0.000 0.000 0.683 145 G C -0.392 174.527 174.900 0.033 0.000 1.320 145 G CA -0.028 45.088 45.100 0.028 0.000 0.847 145 G HN 1.893 nan 8.290 nan 0.000 0.553 146 K N 0.526 120.945 120.400 0.032 0.000 2.383 146 K HA 0.300 4.620 4.320 -0.000 0.000 0.286 146 K C 0.615 177.240 176.600 0.041 0.000 1.051 146 K CA -0.231 56.077 56.287 0.035 0.000 0.974 146 K CB 0.401 32.921 32.500 0.033 0.000 0.968 146 K HN 0.651 nan 8.250 nan 0.000 0.475 147 N N 6.250 124.977 118.700 0.044 0.000 2.438 147 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 147 N C -1.854 173.686 175.510 0.051 0.000 1.222 147 N CA -1.765 51.316 53.050 0.052 0.000 0.930 147 N CB 0.932 39.452 38.487 0.053 0.000 1.083 147 N HN 0.485 nan 8.380 nan 0.000 0.476 148 P HA 0.056 nan 4.420 nan 0.000 0.236 148 P C 0.380 177.716 177.300 0.060 0.000 1.177 148 P CA 0.328 63.463 63.100 0.059 0.000 0.773 148 P CB 0.340 32.081 31.700 0.068 0.000 0.878 149 I N 0.509 121.116 120.570 0.063 0.000 2.598 149 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 149 I C 1.630 177.776 176.117 0.048 0.000 1.140 149 I CA 1.212 62.549 61.300 0.062 0.000 1.420 149 I CB -0.252 37.788 38.000 0.066 0.000 1.387 149 I HN 0.161 nan 8.210 nan 0.000 0.553 150 G N 5.221 114.047 108.800 0.044 0.000 2.232 150 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 150 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 150 G C 0.204 175.120 174.900 0.027 0.000 0.996 150 G CA -0.610 44.509 45.100 0.032 0.000 0.626 150 G HN 0.448 nan 8.290 nan 0.000 0.509 151 L N 3.080 124.323 121.223 0.033 0.000 2.426 151 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 151 L C -1.322 175.559 176.870 0.019 0.000 1.169 151 L CA -1.742 53.114 54.840 0.028 0.000 0.836 151 L CB 0.528 42.610 42.059 0.037 0.000 1.112 151 L HN 0.042 nan 8.230 nan 0.000 0.465 152 P HA 0.094 nan 4.420 nan 0.000 0.274 152 P C -0.897 176.395 177.300 -0.012 0.000 1.231 152 P CA -0.228 62.865 63.100 -0.011 0.000 0.790 152 P CB 1.228 32.922 31.700 -0.011 0.000 0.951 153 V N 3.798 123.678 119.914 -0.057 0.000 2.384 153 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 153 V C 0.656 176.662 176.094 -0.147 0.000 1.020 153 V CA -0.548 61.709 62.300 -0.071 0.000 0.850 153 V CB 1.153 32.923 31.823 -0.089 0.000 0.987 153 V HN 0.525 nan 8.190 nan 0.000 0.436 154 R N 2.717 123.179 120.500 -0.064 0.000 2.514 154 R HA 0.714 5.054 4.340 -0.000 0.000 0.301 154 R C 0.237 176.468 176.300 -0.115 0.000 0.962 154 R CA -0.248 55.821 56.100 -0.052 0.000 0.882 154 R CB 1.828 32.197 30.300 0.114 0.000 1.143 154 R HN 0.865 nan 8.270 nan 0.000 0.452 155 G N 0.497 109.253 108.800 -0.073 0.000 2.613 155 G HA2 0.189 4.149 3.960 -0.000 0.000 0.303 155 G HA3 0.189 4.149 3.960 -0.000 0.000 0.303 155 G C 0.789 175.675 174.900 -0.024 0.000 1.312 155 G CA -0.445 44.667 45.100 0.020 0.000 1.036 155 G HN 0.929 nan 8.290 nan 0.000 0.513 156 C N -0.905 118.409 119.300 0.024 0.000 2.500 156 C HA 0.098 4.558 4.460 -0.000 0.000 0.273 156 C C 1.604 176.662 174.990 0.114 0.000 1.428 156 C CA 0.640 59.715 59.018 0.095 0.000 1.766 156 C CB -0.941 26.846 27.740 0.078 0.000 1.817 156 C HN 0.632 nan 8.230 nan 0.000 0.543 157 D N 0.945 121.400 120.400 0.091 0.000 2.349 157 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 157 D C 1.148 177.494 176.300 0.076 0.000 1.029 157 D CA 0.024 54.070 54.000 0.075 0.000 0.879 157 D CB -0.760 40.078 40.800 0.062 0.000 0.906 157 D HN 0.662 nan 8.370 nan 0.000 0.528 158 L N -0.969 120.319 121.223 0.108 0.000 4.040 158 L HA -0.198 4.142 4.340 -0.000 0.000 0.410 158 L C -0.397 176.507 176.870 0.057 0.000 1.187 158 L CA 0.751 55.656 54.840 0.109 0.000 0.956 158 L CB -1.546 40.565 42.059 0.087 0.000 2.022 158 L HN 0.129 nan 8.230 nan 0.000 0.897 159 E N 0.556 120.775 120.200 0.031 0.000 2.212 159 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 159 E C 0.160 176.729 176.600 -0.051 0.000 0.956 159 E CA -0.934 55.464 56.400 -0.004 0.000 0.825 159 E CB 2.144 31.841 29.700 -0.005 0.000 1.167 159 E HN -0.025 nan 8.360 nan 0.000 0.400 160 I N 1.661 122.190 120.570 -0.068 0.000 2.416 160 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 160 I C 1.082 177.079 176.117 -0.201 0.000 1.051 160 I CA 0.128 61.355 61.300 -0.121 0.000 1.375 160 I CB 0.625 38.578 38.000 -0.078 0.000 1.407 160 I HN 0.593 nan 8.210 nan 0.000 0.516 161 A N 4.687 127.279 122.820 -0.380 0.000 2.140 161 A HA 0.618 4.938 4.320 -0.000 0.000 0.209 161 A C 0.982 178.324 177.584 -0.403 0.000 1.181 161 A CA 0.784 52.488 52.037 -0.554 0.000 0.824 161 A CB 0.253 18.391 19.000 -1.436 0.000 0.879 161 A HN 0.858 nan 8.150 nan 0.000 0.480 162 G N -0.467 108.149 108.800 -0.306 0.000 2.364 162 G HA2 0.465 4.425 3.960 -0.000 0.000 0.286 162 G HA3 0.465 4.425 3.960 -0.000 0.000 0.286 162 G C -1.718 173.123 174.900 -0.098 0.000 1.241 162 G CA -0.178 44.826 45.100 -0.159 0.000 0.887 162 G HN 0.560 nan 8.290 nan 0.000 0.484 163 K N -0.635 119.739 120.400 -0.043 0.000 2.498 163 K HA 0.689 5.009 4.320 -0.000 0.000 0.254 163 K C -1.146 175.466 176.600 0.020 0.000 0.933 163 K CA -0.892 55.389 56.287 -0.011 0.000 0.806 163 K CB 2.712 35.209 32.500 -0.005 0.000 1.301 163 K HN 0.383 nan 8.250 nan 0.000 0.432 164 V N 2.714 122.650 119.914 0.037 0.000 2.508 164 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 164 V C 1.123 177.257 176.094 0.066 0.000 1.041 164 V CA -0.188 62.150 62.300 0.064 0.000 1.016 164 V CB 0.934 32.800 31.823 0.072 0.000 0.984 164 V HN 0.788 nan 8.190 nan 0.000 0.478 165 V N -0.227 119.737 119.914 0.084 0.000 3.645 165 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 165 V C 0.253 176.409 176.094 0.105 0.000 1.356 165 V CA 0.476 62.825 62.300 0.082 0.000 1.051 165 V CB 0.619 32.485 31.823 0.072 0.000 0.828 165 V HN 0.788 nan 8.190 nan 0.000 0.441 166 D N -1.052 119.437 120.400 0.148 0.000 2.725 166 D HA 0.515 5.155 4.640 -0.000 0.000 0.292 166 D C -1.617 174.822 176.300 0.231 0.000 1.288 166 D CA -0.422 53.679 54.000 0.167 0.000 0.784 166 D CB 2.226 43.127 40.800 0.169 0.000 1.308 166 D HN 0.139 nan 8.370 nan 0.000 0.429 167 I N 1.045 121.743 120.570 0.215 0.000 2.433 167 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 167 I C -0.672 175.635 176.117 0.317 0.000 1.001 167 I CA -0.760 60.694 61.300 0.256 0.000 1.119 167 I CB 1.503 39.595 38.000 0.153 0.000 1.289 167 I HN 0.186 nan 8.210 nan 0.000 0.438 168 W N 6.508 127.867 121.300 0.099 0.000 2.338 168 W HA 0.519 5.179 4.660 -0.000 0.000 0.307 168 W C -0.240 176.318 176.519 0.065 0.000 1.167 168 W CA -0.691 56.710 57.345 0.094 0.000 1.208 168 W CB 1.244 30.813 29.460 0.182 0.000 1.228 168 W HN 0.136 nan 8.180 nan 0.000 0.499 169 V N 0.596 120.557 119.914 0.077 0.000 2.715 169 V HA 0.454 4.574 4.120 -0.000 0.000 0.310 169 V C -0.348 175.697 176.094 -0.082 0.000 1.054 169 V CA -1.077 61.199 62.300 -0.040 0.000 0.928 169 V CB 2.012 33.710 31.823 -0.208 0.000 1.007 169 V HN 0.471 nan 8.190 nan 0.000 0.437 170 D N 2.317 122.688 120.400 -0.048 0.000 2.336 170 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 170 D C 0.785 177.011 176.300 -0.124 0.000 1.213 170 D CA -0.001 53.974 54.000 -0.042 0.000 0.870 170 D CB 1.445 42.250 40.800 0.009 0.000 1.076 170 D HN 0.536 nan 8.370 nan 0.000 0.483 171 I N 6.761 127.216 120.570 -0.192 0.000 2.133 171 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 171 I C -0.577 175.581 176.117 0.068 0.000 1.074 171 I CA 0.809 61.966 61.300 -0.239 0.000 1.342 171 I CB -1.009 36.849 38.000 -0.238 0.000 1.053 171 I HN 0.468 nan 8.210 nan 0.000 0.404 172 P HA -0.147 nan 4.420 nan 0.000 0.220 172 P C 0.899 178.264 177.300 0.109 0.000 1.148 172 P CA 1.528 64.697 63.100 0.116 0.000 0.803 172 P CB -0.044 31.719 31.700 0.105 0.000 0.782 173 E N -0.562 119.690 120.200 0.086 0.000 2.481 173 E HA 0.051 4.401 4.350 -0.000 0.000 0.198 173 E C -0.069 176.587 176.600 0.094 0.000 1.027 173 E CA -0.177 56.268 56.400 0.075 0.000 0.900 173 E CB -0.072 29.657 29.700 0.048 0.000 0.993 173 E HN 0.273 nan 8.360 nan 0.000 0.482 174 Q N 0.546 120.440 119.800 0.156 0.000 2.447 174 Q HA -0.205 4.134 4.340 -0.000 0.000 0.348 174 Q C -0.382 175.697 176.000 0.132 0.000 1.421 174 Q CA 0.744 56.691 55.803 0.241 0.000 0.978 174 Q CB -1.671 27.198 28.738 0.218 0.000 1.191 174 Q HN 0.401 nan 8.270 nan 0.000 0.371 175 M N -2.716 116.934 119.600 0.083 0.000 2.520 175 M HA 0.797 5.277 4.480 -0.000 0.000 0.283 175 M C -0.750 175.570 176.300 0.033 0.000 1.237 175 M CA -1.014 54.314 55.300 0.047 0.000 0.885 175 M CB 1.870 34.484 32.600 0.023 0.000 1.727 175 M HN 0.059 nan 8.290 nan 0.000 0.468 176 A N 1.590 124.428 122.820 0.030 0.000 2.409 176 A HA 0.496 4.816 4.320 -0.000 0.000 0.267 176 A C 0.456 178.033 177.584 -0.011 0.000 1.127 176 A CA -0.418 51.641 52.037 0.037 0.000 0.795 176 A CB 0.212 19.239 19.000 0.044 0.000 1.061 176 A HN 0.975 nan 8.150 nan 0.000 0.502 177 R N 1.110 121.608 120.500 -0.003 0.000 2.225 177 R HA 0.264 4.604 4.340 -0.000 0.000 0.194 177 R C -0.845 175.159 176.300 -0.493 0.000 0.949 177 R CA 0.714 56.686 56.100 -0.213 0.000 1.088 177 R CB 0.379 30.590 30.300 -0.149 0.000 1.106 177 R HN 0.699 nan 8.270 nan 0.000 0.566 178 F N 0.178 120.178 119.950 0.083 0.000 2.613 178 F HA 0.454 4.981 4.527 0.000 0.000 0.314 178 F C -0.393 175.449 175.800 0.069 0.000 1.075 178 F CA -0.957 57.055 58.000 0.020 0.000 0.945 178 F CB 1.505 40.431 39.000 -0.123 0.000 1.310 178 F HN -0.302 nan 8.300 nan 0.000 0.467 179 L N 1.474 122.837 121.223 0.234 0.000 2.295 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 179 L C -0.260 176.682 176.870 0.121 0.000 1.035 179 L CA -0.585 54.367 54.840 0.186 0.000 0.806 179 L CB 1.693 43.836 42.059 0.139 0.000 1.214 179 L HN 0.642 nan 8.230 nan 0.000 0.426 180 E N 2.713 123.000 120.200 0.146 0.000 2.167 180 E HA 0.414 4.764 4.350 -0.000 0.000 0.284 180 E C -1.483 175.171 176.600 0.089 0.000 1.016 180 E CA -0.571 55.868 56.400 0.066 0.000 0.817 180 E CB 1.495 31.334 29.700 0.232 0.000 1.080 180 E HN 0.307 nan 8.360 nan 0.000 0.397 181 V N 4.899 124.848 119.914 0.059 0.000 2.409 181 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 181 V C -0.156 175.967 176.094 0.049 0.000 1.020 181 V CA -0.772 61.571 62.300 0.072 0.000 0.848 181 V CB 1.514 33.412 31.823 0.125 0.000 0.990 181 V HN 0.747 nan 8.190 nan 0.000 0.430 182 E N 4.566 124.786 120.200 0.034 0.000 2.259 182 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 182 E C -0.894 175.706 176.600 0.000 0.000 1.027 182 E CA -0.434 55.977 56.400 0.019 0.000 0.838 182 E CB 0.950 30.661 29.700 0.019 0.000 1.066 182 E HN 0.571 nan 8.360 nan 0.000 0.401 183 L N 3.845 125.068 121.223 0.001 0.000 2.448 183 L HA 0.248 4.588 4.340 -0.000 0.000 0.258 183 L C 1.799 178.659 176.870 -0.017 0.000 1.104 183 L CA -0.602 54.230 54.840 -0.012 0.000 0.800 183 L CB 0.424 42.490 42.059 0.011 0.000 1.241 183 L HN 0.630 nan 8.230 nan 0.000 0.472 184 K N 0.697 121.083 120.400 -0.024 0.000 2.160 184 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 184 K C 1.138 177.732 176.600 -0.010 0.000 1.047 184 K CA 1.971 58.246 56.287 -0.019 0.000 0.930 184 K CB -0.037 32.451 32.500 -0.020 0.000 0.720 184 K HN 0.798 nan 8.250 nan 0.000 0.450 185 D N -1.421 118.975 120.400 -0.007 0.000 2.349 185 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 185 D C 1.071 177.368 176.300 -0.005 0.000 1.029 185 D CA 0.901 54.898 54.000 -0.005 0.000 0.879 185 D CB 0.095 40.892 40.800 -0.005 0.000 0.906 185 D HN 0.386 nan 8.370 nan 0.000 0.528 186 G N 0.164 108.962 108.800 -0.004 0.000 2.205 186 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 186 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 186 G C 0.478 175.378 174.900 0.001 0.000 0.980 186 G CA 0.607 45.707 45.100 -0.001 0.000 0.632 186 G HN 0.838 nan 8.290 nan 0.000 0.533 187 S N -0.119 115.579 115.700 -0.003 0.000 2.645 187 S HA 0.760 5.230 4.470 -0.000 0.000 0.266 187 S C 0.299 174.896 174.600 -0.004 0.000 1.258 187 S CA 0.729 58.924 58.200 -0.008 0.000 0.990 187 S CB 1.887 65.076 63.200 -0.019 0.000 0.967 187 S HN 1.677 nan 8.310 nan 0.000 0.556 188 T N -1.108 113.440 114.554 -0.011 0.000 2.930 188 T HA 0.803 5.153 4.350 -0.000 0.000 0.290 188 T C -0.849 173.817 174.700 -0.056 0.000 1.052 188 T CA -1.101 60.992 62.100 -0.012 0.000 1.017 188 T CB 1.267 70.142 68.868 0.011 0.000 1.137 188 T HN 0.653 nan 8.240 nan 0.000 0.511 189 R N 0.493 120.957 120.500 -0.059 0.000 2.808 189 R HA 0.556 4.896 4.340 -0.000 0.000 0.272 189 R C -1.042 175.153 176.300 -0.174 0.000 0.995 189 R CA -0.907 55.118 56.100 -0.126 0.000 0.917 189 R CB 1.736 31.997 30.300 -0.066 0.000 1.217 189 R HN 0.706 nan 8.270 nan 0.000 0.471 190 L N 2.293 123.333 121.223 -0.304 0.000 2.307 190 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 190 L C -0.376 176.440 176.870 -0.090 0.000 1.051 190 L CA -0.905 53.722 54.840 -0.355 0.000 0.804 190 L CB 0.930 42.471 42.059 -0.865 0.000 1.197 190 L HN 0.123 nan 8.230 nan 0.000 0.431 191 L N 3.990 125.267 121.223 0.091 0.000 2.356 191 L HA 0.479 4.819 4.340 -0.000 0.000 0.277 191 L C -2.315 174.700 176.870 0.241 0.000 0.996 191 L CA -1.798 53.126 54.840 0.140 0.000 0.822 191 L CB 1.939 44.060 42.059 0.103 0.000 1.256 191 L HN 0.228 nan 8.230 nan 0.000 0.413 192 P HA 0.054 nan 4.420 nan 0.000 0.264 192 P C 0.787 178.033 177.300 -0.090 0.000 1.193 192 P CA -0.106 62.937 63.100 -0.095 0.000 0.763 192 P CB 0.612 32.270 31.700 -0.070 0.000 0.810 193 M N 3.564 123.061 119.600 -0.170 0.000 2.202 193 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 193 M C 1.299 177.567 176.300 -0.054 0.000 1.063 193 M CA 2.014 57.268 55.300 -0.076 0.000 1.097 193 M CB -0.805 31.740 32.600 -0.091 0.000 1.382 193 M HN 0.286 nan 8.290 nan 0.000 0.413 194 Q N -1.232 118.519 119.800 -0.082 0.000 2.488 194 Q HA 0.066 4.406 4.340 -0.000 0.000 0.211 194 Q C 0.730 176.714 176.000 -0.025 0.000 0.967 194 Q CA 0.797 56.570 55.803 -0.050 0.000 0.926 194 Q CB -0.066 28.635 28.738 -0.063 0.000 0.992 194 Q HN 0.415 nan 8.270 nan 0.000 0.506 195 M N -0.157 119.432 119.600 -0.019 0.000 2.412 195 M HA 0.251 4.731 4.480 -0.000 0.000 0.315 195 M C -0.238 176.072 176.300 0.018 0.000 1.092 195 M CA -0.075 55.223 55.300 -0.003 0.000 0.974 195 M CB 0.453 33.046 32.600 -0.011 0.000 1.437 195 M HN -0.025 nan 8.290 nan 0.000 0.524 196 V N -1.444 118.488 119.914 0.030 0.000 2.864 196 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 196 V C -0.667 175.465 176.094 0.064 0.000 1.073 196 V CA -0.971 61.363 62.300 0.056 0.000 0.956 196 V CB 2.940 34.803 31.823 0.067 0.000 1.023 196 V HN 0.272 nan 8.190 nan 0.000 0.435 197 K N 2.662 123.119 120.400 0.095 0.000 2.425 197 K HA 0.652 4.972 4.320 -0.000 0.000 0.259 197 K C -1.368 175.286 176.600 0.091 0.000 0.978 197 K CA -0.619 55.723 56.287 0.092 0.000 0.883 197 K CB 1.847 34.416 32.500 0.116 0.000 1.110 197 K HN 0.745 nan 8.250 nan 0.000 0.436 198 V N 5.425 125.379 119.914 0.066 0.000 2.427 198 V HA 0.120 4.240 4.120 -0.000 0.000 0.268 198 V C 0.134 176.259 176.094 0.052 0.000 1.046 198 V CA -0.192 62.145 62.300 0.061 0.000 0.970 198 V CB 0.898 32.752 31.823 0.051 0.000 1.001 198 V HN 0.825 nan 8.190 nan 0.000 0.476 199 Q N 2.433 122.265 119.800 0.053 0.000 2.576 199 Q HA 0.360 4.700 4.340 -0.000 0.000 0.249 199 Q C 1.335 177.355 176.000 0.033 0.000 1.041 199 Q CA -0.149 55.678 55.803 0.039 0.000 0.928 199 Q CB 1.380 30.140 28.738 0.037 0.000 1.302 199 Q HN 0.763 nan 8.270 nan 0.000 0.504 200 S N -0.563 115.151 115.700 0.024 0.000 2.402 200 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 200 S C 0.969 175.583 174.600 0.023 0.000 1.021 200 S CA 1.734 59.947 58.200 0.021 0.000 0.974 200 S CB -0.516 62.693 63.200 0.015 0.000 0.800 200 S HN 0.795 nan 8.310 nan 0.000 0.484 201 N N 0.769 119.483 118.700 0.023 0.000 2.159 201 N HA 0.222 4.962 4.740 -0.000 0.000 0.217 201 N C 0.101 175.628 175.510 0.028 0.000 1.223 201 N CA -0.687 52.377 53.050 0.022 0.000 0.896 201 N CB 0.509 39.006 38.487 0.017 0.000 1.064 201 N HN 0.558 nan 8.380 nan 0.000 0.518 202 R N -0.905 119.618 120.500 0.039 0.000 2.728 202 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 202 R C -2.166 174.175 176.300 0.067 0.000 1.030 202 R CA -0.819 55.311 56.100 0.050 0.000 0.876 202 R CB 1.047 31.384 30.300 0.061 0.000 1.259 202 R HN -0.162 nan 8.270 nan 0.000 0.468 203 V N 1.333 121.291 119.914 0.074 0.000 2.417 203 V HA 0.341 4.460 4.120 -0.000 0.000 0.291 203 V C -0.878 175.293 176.094 0.128 0.000 1.024 203 V CA -0.636 61.721 62.300 0.095 0.000 0.861 203 V CB 1.130 33.002 31.823 0.082 0.000 0.985 203 V HN 0.737 nan 8.190 nan 0.000 0.436 204 H N 3.564 122.668 119.070 0.057 0.000 2.457 204 H HA 0.688 5.244 4.556 -0.000 0.000 0.335 204 H C -0.968 174.416 175.328 0.093 0.000 1.115 204 H CA -0.428 55.660 56.048 0.067 0.000 1.219 204 H CB 1.810 31.600 29.762 0.047 0.000 1.471 204 H HN 0.386 nan 8.280 nan 0.000 0.491 205 V N 6.045 125.726 119.914 -0.388 0.000 2.325 205 V HA 0.055 4.175 4.120 -0.000 0.000 0.280 205 V C 0.871 176.807 176.094 -0.264 0.000 1.016 205 V CA -0.727 61.485 62.300 -0.145 0.000 0.818 205 V CB 0.823 32.708 31.823 0.103 0.000 1.019 205 V HN 0.875 nan 8.190 nan 0.000 0.434 206 N N 4.759 123.402 118.700 -0.096 0.000 2.244 206 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 206 N C 1.824 177.330 175.510 -0.008 0.000 1.016 206 N CA 1.744 54.803 53.050 0.015 0.000 0.866 206 N CB 0.222 38.781 38.487 0.119 0.000 0.980 206 N HN 0.715 nan 8.380 nan 0.000 0.430 207 A N -0.125 122.676 122.820 -0.033 0.000 2.015 207 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 207 A C 0.582 178.122 177.584 -0.073 0.000 1.163 207 A CA 0.753 52.757 52.037 -0.055 0.000 0.646 207 A CB -0.165 18.794 19.000 -0.069 0.000 0.806 207 A HN 0.292 nan 8.150 nan 0.000 0.448 208 L N 0.294 121.475 121.223 -0.070 0.000 2.386 208 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 208 L C 0.026 176.962 176.870 0.110 0.000 0.993 208 L CA -0.801 54.002 54.840 -0.062 0.000 0.819 208 L CB 2.270 44.137 42.059 -0.320 0.000 1.294 208 L HN 0.238 nan 8.230 nan 0.000 0.414 209 S N -0.298 115.474 115.700 0.120 0.000 2.603 209 S HA 0.124 4.594 4.470 -0.000 0.000 0.268 209 S C 1.191 175.971 174.600 0.301 0.000 1.317 209 S CA -0.152 58.148 58.200 0.165 0.000 1.012 209 S CB 1.523 64.785 63.200 0.102 0.000 0.926 209 S HN 0.756 nan 8.310 nan 0.000 0.539 210 S N 0.545 116.373 115.700 0.212 0.000 2.400 210 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 210 S C 1.318 176.054 174.600 0.227 0.000 1.025 210 S CA 1.190 59.484 58.200 0.156 0.000 0.993 210 S CB -0.872 62.312 63.200 -0.028 0.000 0.808 210 S HN 0.910 nan 8.310 nan 0.000 0.478 211 D N 1.488 121.992 120.400 0.173 0.000 2.347 211 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 211 D C 1.647 178.055 176.300 0.179 0.000 0.976 211 D CA 0.397 54.481 54.000 0.140 0.000 0.884 211 D CB -0.323 40.532 40.800 0.092 0.000 0.915 211 D HN 0.479 nan 8.370 nan 0.000 0.526 212 L N -0.965 120.401 121.223 0.239 0.000 2.567 212 L HA 0.147 4.487 4.340 -0.000 0.000 0.225 212 L C 1.664 178.687 176.870 0.255 0.000 1.119 212 L CA -0.200 54.777 54.840 0.229 0.000 0.871 212 L CB -0.214 41.929 42.059 0.140 0.000 1.036 212 L HN -0.177 nan 8.230 nan 0.000 0.459 213 F N 0.842 120.848 119.950 0.093 0.000 2.186 213 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 213 F C 2.615 178.407 175.800 -0.013 0.000 1.090 213 F CA 1.267 59.298 58.000 0.052 0.000 1.307 213 F CB -0.532 38.480 39.000 0.019 0.000 1.019 213 F HN 0.052 nan 8.300 nan 0.000 0.489 214 A N 0.033 122.954 122.820 0.169 0.000 1.940 214 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 214 A C 2.495 180.050 177.584 -0.049 0.000 1.176 214 A CA 1.743 53.809 52.037 0.049 0.000 0.631 214 A CB -1.565 17.464 19.000 0.047 0.000 0.814 214 A HN 0.390 nan 8.150 nan 0.000 0.446 215 G N -0.592 108.180 108.800 -0.047 0.000 2.679 215 G HA2 0.181 4.141 3.960 -0.000 0.000 0.212 215 G HA3 0.181 4.141 3.960 -0.000 0.000 0.212 215 G C 0.614 175.054 174.900 -0.767 0.000 1.137 215 G CA -0.097 44.883 45.100 -0.199 0.000 0.787 215 G HN 0.493 nan 8.290 nan 0.000 0.534 216 I N 1.920 122.023 120.570 -0.778 0.000 2.821 216 I HA 0.036 4.206 4.170 -0.000 0.000 0.294 216 I C -1.857 173.903 176.117 -0.595 0.000 1.210 216 I CA -1.406 59.337 61.300 -0.929 0.000 1.430 216 I CB 0.641 38.387 38.000 -0.423 0.000 1.356 216 I HN -0.065 nan 8.210 nan 0.000 0.563 217 P HA -0.032 nan 4.420 nan 0.000 0.264 217 P C -0.298 176.818 177.300 -0.306 0.000 1.183 217 P CA 0.112 62.989 63.100 -0.372 0.000 0.763 217 P CB 0.305 31.797 31.700 -0.347 0.000 0.807 218 T N 0.855 115.259 114.554 -0.249 0.000 2.902 218 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 218 T C 0.491 175.062 174.700 -0.215 0.000 0.992 218 T CA -0.906 61.066 62.100 -0.214 0.000 1.015 218 T CB 0.531 69.304 68.868 -0.158 0.000 1.044 218 T HN 0.319 nan 8.240 nan 0.000 0.520 219 I N -0.442 120.004 120.570 -0.207 0.000 2.488 219 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 219 I C 1.310 177.358 176.117 -0.114 0.000 0.984 219 I CA -1.253 59.936 61.300 -0.185 0.000 1.250 219 I CB 1.580 39.445 38.000 -0.226 0.000 1.389 219 I HN 0.876 nan 8.210 nan 0.000 0.488 220 K N 2.737 123.082 120.400 -0.091 0.000 2.167 220 K HA 0.133 4.453 4.320 -0.000 0.000 0.203 220 K C 0.079 176.660 176.600 -0.032 0.000 1.052 220 K CA 0.525 56.775 56.287 -0.062 0.000 0.956 220 K CB 0.021 32.486 32.500 -0.059 0.000 0.735 220 K HN 0.655 nan 8.250 nan 0.000 0.451 221 S N 2.270 117.963 115.700 -0.013 0.000 2.473 221 S HA 0.258 4.728 4.470 -0.000 0.000 0.307 221 S C -2.230 172.408 174.600 0.063 0.000 1.094 221 S CA -1.424 56.786 58.200 0.017 0.000 1.070 221 S CB 2.030 65.242 63.200 0.021 0.000 1.019 221 S HN 0.092 nan 8.310 nan 0.000 0.480 222 P HA -0.004 nan 4.420 nan 0.000 0.233 222 P C 0.876 178.312 177.300 0.226 0.000 1.167 222 P CA 0.813 63.991 63.100 0.130 0.000 0.770 222 P CB -0.189 31.556 31.700 0.075 0.000 0.837 223 T N -3.413 111.216 114.554 0.124 0.000 3.132 223 T HA 0.246 4.596 4.350 -0.000 0.000 0.274 223 T C 0.237 174.915 174.700 -0.037 0.000 1.011 223 T CA -0.425 61.651 62.100 -0.040 0.000 0.899 223 T CB -0.184 68.615 68.868 -0.114 0.000 1.089 223 T HN 0.310 nan 8.240 nan 0.000 0.543 224 E N -0.510 119.816 120.200 0.211 0.000 2.433 224 E HA 0.715 5.065 4.350 -0.000 0.000 0.278 224 E C -1.956 174.817 176.600 0.290 0.000 0.976 224 E CA -1.277 55.266 56.400 0.238 0.000 0.793 224 E CB 2.203 31.954 29.700 0.085 0.000 1.311 224 E HN 0.014 nan 8.360 nan 0.000 0.460 225 V N 1.375 121.417 119.914 0.213 0.000 2.686 225 V HA 0.515 4.634 4.120 -0.000 0.000 0.306 225 V C -0.585 175.512 176.094 0.004 0.000 1.065 225 V CA 0.109 62.410 62.300 0.003 0.000 0.894 225 V CB 1.989 33.682 31.823 -0.216 0.000 1.004 225 V HN 0.963 nan 8.190 nan 0.000 0.424 226 T N 4.049 118.580 114.554 -0.038 0.000 2.902 226 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 226 T C 1.301 175.992 174.700 -0.015 0.000 0.992 226 T CA -0.513 61.577 62.100 -0.017 0.000 1.015 226 T CB 1.257 70.106 68.868 -0.032 0.000 1.044 226 T HN 0.530 nan 8.240 nan 0.000 0.520 227 L N 0.551 121.780 121.223 0.010 0.000 2.046 227 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 227 L C 2.578 179.454 176.870 0.010 0.000 1.077 227 L CA 0.944 55.800 54.840 0.025 0.000 0.747 227 L CB -0.788 41.291 42.059 0.034 0.000 0.896 227 L HN 0.603 nan 8.230 nan 0.000 0.432 228 L N 0.200 121.415 121.223 -0.013 0.000 2.012 228 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 228 L C 2.393 179.185 176.870 -0.130 0.000 1.073 228 L CA 1.875 56.687 54.840 -0.047 0.000 0.748 228 L CB -0.465 41.551 42.059 -0.072 0.000 0.891 228 L HN 0.207 nan 8.230 nan 0.000 0.431 229 E N -0.682 119.430 120.200 -0.147 0.000 2.077 229 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 229 E C 2.067 178.563 176.600 -0.173 0.000 0.989 229 E CA 1.410 57.687 56.400 -0.205 0.000 0.800 229 E CB -0.135 29.440 29.700 -0.209 0.000 0.746 229 E HN 0.613 nan 8.360 nan 0.000 0.452 230 E N 0.692 120.834 120.200 -0.097 0.000 2.085 230 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 230 E C 1.664 178.297 176.600 0.055 0.000 0.994 230 E CA 1.281 57.686 56.400 0.008 0.000 0.801 230 E CB -0.065 29.710 29.700 0.125 0.000 0.743 230 E HN 0.188 nan 8.360 nan 0.000 0.453 231 D N 0.413 120.841 120.400 0.046 0.000 2.117 231 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 231 D C 1.752 178.120 176.300 0.114 0.000 0.987 231 D CA 1.103 55.168 54.000 0.109 0.000 0.829 231 D CB 0.104 41.004 40.800 0.166 0.000 0.961 231 D HN 0.027 nan 8.370 nan 0.000 0.460 232 K N -0.161 120.199 120.400 -0.067 0.000 2.057 232 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 232 K C 2.184 178.757 176.600 -0.045 0.000 1.049 232 K CA 0.793 56.965 56.287 -0.191 0.000 0.931 232 K CB -0.063 32.109 32.500 -0.545 0.000 0.714 232 K HN 0.213 nan 8.250 nan 0.000 0.440 233 I N 0.696 121.222 120.570 -0.072 0.000 2.163 233 I HA -0.328 3.842 4.170 -0.000 0.000 0.240 233 I C 2.453 178.623 176.117 0.088 0.000 1.081 233 I CA 1.006 62.282 61.300 -0.039 0.000 1.353 233 I CB -0.284 37.647 38.000 -0.115 0.000 1.054 233 I HN 0.231 nan 8.210 nan 0.000 0.407 234 C N 0.795 120.166 119.300 0.117 0.000 2.429 234 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 234 C C 2.974 178.034 174.990 0.116 0.000 1.262 234 C CA 0.936 60.027 59.018 0.122 0.000 1.733 234 C CB -1.767 26.042 27.740 0.116 0.000 2.010 234 C HN 0.686 nan 8.230 nan 0.000 0.483 235 G N -1.030 107.860 108.800 0.151 0.000 2.459 235 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 235 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 235 G C 1.416 176.423 174.900 0.179 0.000 1.183 235 G CA 1.194 46.400 45.100 0.176 0.000 0.776 235 G HN 0.589 nan 8.290 nan 0.000 0.552 236 Y N 1.045 121.387 120.300 0.070 0.000 2.128 236 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 236 Y C 2.910 178.810 175.900 -0.002 0.000 1.154 236 Y CA 1.896 60.019 58.100 0.039 0.000 1.149 236 Y CB -0.256 38.198 38.460 -0.011 0.000 0.976 236 Y HN 0.047 nan 8.280 nan 0.000 0.505 237 V N 0.363 120.373 119.914 0.159 0.000 2.295 237 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 237 V C 2.659 178.722 176.094 -0.052 0.000 1.049 237 V CA 1.917 64.229 62.300 0.020 0.000 1.024 237 V CB -1.580 30.259 31.823 0.027 0.000 0.648 237 V HN 0.576 nan 8.190 nan 0.000 0.447 238 A N 0.527 123.338 122.820 -0.014 0.000 1.972 238 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 238 A C 2.387 179.933 177.584 -0.063 0.000 1.169 238 A CA 1.773 53.791 52.037 -0.032 0.000 0.635 238 A CB -1.175 17.820 19.000 -0.008 0.000 0.810 238 A HN 0.556 nan 8.150 nan 0.000 0.446 239 G N -0.557 108.211 108.800 -0.054 0.000 2.479 239 G HA2 0.017 3.977 3.960 -0.000 0.000 0.220 239 G HA3 0.017 3.977 3.960 -0.000 0.000 0.220 239 G C 1.390 176.236 174.900 -0.089 0.000 1.115 239 G CA 1.142 46.217 45.100 -0.042 0.000 0.757 239 G HN 0.701 nan 8.290 nan 0.000 0.560 240 G N 0.742 109.455 108.800 -0.146 0.000 2.471 240 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.219 240 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.219 240 G C 1.720 176.558 174.900 -0.103 0.000 1.125 240 G CA 0.513 45.533 45.100 -0.133 0.000 0.775 240 G HN 0.447 nan 8.290 nan 0.000 0.548 241 L N -0.381 120.773 121.223 -0.114 0.000 2.012 241 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 241 L C 2.864 179.648 176.870 -0.144 0.000 1.073 241 L CA 1.627 56.406 54.840 -0.102 0.000 0.748 241 L CB -0.313 41.692 42.059 -0.090 0.000 0.891 241 L HN 0.291 nan 8.230 nan 0.000 0.431 242 M N -1.516 117.927 119.600 -0.262 0.000 2.160 242 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 242 M C 2.033 178.148 176.300 -0.309 0.000 1.073 242 M CA 1.790 56.856 55.300 -0.390 0.000 1.142 242 M CB 0.022 32.185 32.600 -0.728 0.000 1.358 242 M HN 0.087 nan 8.290 nan 0.000 0.422 243 Y N -0.554 119.706 120.300 -0.067 0.000 2.517 243 Y HA 0.297 4.847 4.550 0.000 0.000 0.281 243 Y C 2.116 177.979 175.900 -0.062 0.000 1.125 243 Y CA 0.548 58.608 58.100 -0.067 0.000 1.283 243 Y CB -0.503 37.902 38.460 -0.091 0.000 1.042 243 Y HN 0.324 nan 8.280 nan 0.000 0.547 244 A N -0.594 122.255 122.820 0.048 0.000 2.348 244 A HA 0.480 4.800 4.320 -0.000 0.000 0.224 244 A C 2.204 179.800 177.584 0.019 0.000 1.227 244 A CA 0.622 52.675 52.037 0.027 0.000 0.885 244 A CB -0.638 18.364 19.000 0.002 0.000 0.933 244 A HN 0.248 nan 8.150 nan 0.000 0.506 245 A N 1.632 124.454 122.820 0.004 0.000 1.948 245 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 245 A C 0.145 177.738 177.584 0.016 0.000 1.177 245 A CA 2.103 54.140 52.037 -0.000 0.000 0.636 245 A CB -1.523 17.465 19.000 -0.021 0.000 0.815 245 A HN 0.448 nan 8.150 nan 0.000 0.449 246 P HA -0.144 nan 4.420 nan 0.000 0.216 246 P C 0.634 177.951 177.300 0.029 0.000 1.150 246 P CA 1.487 64.604 63.100 0.027 0.000 0.837 246 P CB -0.099 31.620 31.700 0.033 0.000 0.786 247 K N -1.038 119.382 120.400 0.033 0.000 2.476 247 K HA 0.078 4.398 4.320 -0.000 0.000 0.196 247 K C 0.863 177.488 176.600 0.042 0.000 1.025 247 K CA 0.038 56.348 56.287 0.038 0.000 1.138 247 K CB 0.149 32.676 32.500 0.044 0.000 0.860 247 K HN 0.055 nan 8.250 nan 0.000 0.515 248 R N 1.649 122.171 120.500 0.036 0.000 2.561 248 R HA 0.278 4.618 4.340 -0.000 0.000 0.297 248 R C -1.524 174.794 176.300 0.031 0.000 0.969 248 R CA -0.634 55.490 56.100 0.041 0.000 0.879 248 R CB 0.897 31.220 30.300 0.039 0.000 1.178 248 R HN -0.055 nan 8.270 nan 0.000 0.445 249 K N 2.261 122.680 120.400 0.032 0.000 0.952 249 K HA -0.053 4.267 4.320 -0.000 0.000 1.060 249 K C -1.532 175.089 176.600 0.036 0.000 0.518 249 K CA 0.295 56.605 56.287 0.038 0.000 0.758 249 K CB -0.861 31.671 32.500 0.054 0.000 3.537 249 K HN 0.746 nan 8.250 nan 0.000 0.102 250 S N 0.938 116.652 115.700 0.024 0.000 2.568 250 S HA 0.721 5.191 4.470 -0.000 0.000 0.282 250 S C 0.805 175.412 174.600 0.011 0.000 1.338 250 S CA 0.020 58.230 58.200 0.016 0.000 1.045 250 S CB 1.306 64.512 63.200 0.010 0.000 0.873 250 S HN 1.416 nan 8.310 nan 0.000 0.516 251 V N 0.000 119.916 119.914 0.003 0.000 2.409 251 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556