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 2gmr_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 VVAAMLAE 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 0.026 0.000 2.045 11 D CA 0.000 54.010 54.000 0.016 0.000 0.868 11 D CB 0.000 40.810 40.800 0.017 0.000 0.688 12 L N 2.282 123.519 121.223 0.024 0.000 2.010 12 L HA -0.258 4.083 4.340 0.002 0.000 0.219 12 L C 2.456 179.351 176.870 0.041 0.000 1.077 12 L CA 2.153 57.011 54.840 0.030 0.000 0.773 12 L CB -0.487 41.583 42.059 0.019 0.000 0.892 12 L HN 0.640 nan 8.230 nan 0.000 0.436 13 A N -0.747 122.094 122.820 0.036 0.000 1.873 13 A HA -0.271 4.051 4.320 0.002 0.000 0.218 13 A C 2.414 180.042 177.584 0.074 0.000 1.193 13 A CA 2.482 54.545 52.037 0.043 0.000 0.629 13 A CB -0.837 18.183 19.000 0.033 0.000 0.826 13 A HN 0.493 nan 8.150 nan 0.000 0.447 14 S N -0.573 115.172 115.700 0.075 0.000 2.368 14 S HA -0.142 4.329 4.470 0.002 0.000 0.225 14 S C 1.858 176.549 174.600 0.152 0.000 1.030 14 S CA 1.422 59.685 58.200 0.104 0.000 0.999 14 S CB -0.478 62.760 63.200 0.063 0.000 0.844 14 S HN 0.505 nan 8.310 nan 0.000 0.459 15 L N 2.010 123.305 121.223 0.120 0.000 2.017 15 L HA 0.028 4.369 4.340 0.002 0.000 0.208 15 L C 2.344 179.337 176.870 0.206 0.000 1.073 15 L CA 1.855 56.792 54.840 0.162 0.000 0.745 15 L CB -1.181 40.938 42.059 0.100 0.000 0.894 15 L HN 0.227 nan 8.230 nan 0.000 0.432 16 A N -0.336 122.565 122.820 0.136 0.000 1.845 16 A HA -0.231 4.091 4.320 0.002 0.000 0.215 16 A C 2.283 179.958 177.584 0.153 0.000 1.195 16 A CA 2.046 54.150 52.037 0.113 0.000 0.616 16 A CB -1.093 17.940 19.000 0.055 0.000 0.832 16 A HN 0.459 nan 8.150 nan 0.000 0.443 17 I N -1.637 119.029 120.570 0.159 0.000 2.335 17 I HA -0.219 3.953 4.170 0.002 0.000 0.251 17 I C 2.148 178.466 176.117 0.337 0.000 1.129 17 I CA 1.415 62.830 61.300 0.191 0.000 1.402 17 I CB -0.528 37.597 38.000 0.208 0.000 1.069 17 I HN 0.509 nan 8.210 nan 0.000 0.424 18 Y N 0.440 120.880 120.300 0.233 0.000 2.200 18 Y HA -0.181 4.370 4.550 0.002 0.000 0.290 18 Y C 2.577 178.612 175.900 0.225 0.000 1.137 18 Y CA 1.917 60.170 58.100 0.255 0.000 1.163 18 Y CB -0.563 37.992 38.460 0.159 0.000 0.988 18 Y HN 0.147 nan 8.280 nan 0.000 0.518 19 S N 0.220 115.973 115.700 0.088 0.000 2.402 19 S HA -0.148 4.323 4.470 0.002 0.000 0.229 19 S C 1.730 176.329 174.600 -0.002 0.000 1.021 19 S CA 1.101 59.290 58.200 -0.018 0.000 0.974 19 S CB -0.760 62.489 63.200 0.081 0.000 0.800 19 S HN 0.580 nan 8.310 nan 0.000 0.484 20 F N 1.073 120.989 119.950 -0.056 0.000 2.102 20 F HA -0.073 4.456 4.527 0.004 0.000 0.298 20 F C 1.703 177.450 175.800 -0.088 0.000 1.105 20 F CA 1.147 59.094 58.000 -0.089 0.000 1.239 20 F CB -0.508 38.333 39.000 -0.265 0.000 0.991 20 F HN 0.218 nan 8.300 nan 0.000 0.474 21 W N 0.468 121.722 121.300 -0.076 0.000 2.374 21 W HA -0.134 4.526 4.660 0.001 0.000 0.288 21 W C 2.323 178.686 176.519 -0.260 0.000 1.218 21 W CA 0.940 58.186 57.345 -0.165 0.000 1.245 21 W CB -0.332 29.105 29.460 -0.038 0.000 1.126 21 W HN 0.027 nan 8.180 nan 0.000 0.545 22 I N -1.030 119.488 120.570 -0.086 0.000 2.286 22 I HA -0.278 3.893 4.170 0.002 0.000 0.245 22 I C 2.302 178.355 176.117 -0.107 0.000 1.104 22 I CA 1.084 62.307 61.300 -0.129 0.000 1.397 22 I CB -0.686 37.192 38.000 -0.204 0.000 1.072 22 I HN -0.046 nan 8.210 nan 0.000 0.417 23 F N 1.749 121.537 119.950 -0.270 0.000 2.102 23 F HA -0.247 4.280 4.527 0.001 0.000 0.298 23 F C 2.177 177.801 175.800 -0.292 0.000 1.105 23 F CA 1.496 59.334 58.000 -0.269 0.000 1.239 23 F CB -0.505 38.310 39.000 -0.308 0.000 0.991 23 F HN -0.066 nan 8.300 nan 0.000 0.474 24 L N 1.184 121.926 121.223 -0.802 0.000 2.042 24 L HA -0.083 4.258 4.340 0.002 0.000 0.210 24 L C 2.516 179.155 176.870 -0.384 0.000 1.076 24 L CA 2.137 56.514 54.840 -0.770 0.000 0.749 24 L CB -1.526 40.161 42.059 -0.620 0.000 0.893 24 L HN 0.243 nan 8.230 nan 0.000 0.432 25 A N -0.582 122.121 122.820 -0.194 0.000 1.883 25 A HA -0.145 4.176 4.320 0.002 0.000 0.217 25 A C 2.358 179.910 177.584 -0.052 0.000 1.186 25 A CA 1.834 53.834 52.037 -0.062 0.000 0.624 25 A CB -1.649 17.331 19.000 -0.033 0.000 0.822 25 A HN 0.536 nan 8.150 nan 0.000 0.444 26 G N -0.528 108.197 108.800 -0.125 0.000 2.408 26 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 26 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 26 G C 1.486 176.388 174.900 0.004 0.000 1.150 26 G CA 1.155 46.225 45.100 -0.050 0.000 0.776 26 G HN 0.532 nan 8.290 nan 0.000 0.542 27 L N 0.711 121.782 121.223 -0.254 0.000 2.056 27 L HA 0.103 4.445 4.340 0.002 0.000 0.207 27 L C 2.605 179.476 176.870 0.002 0.000 1.078 27 L CA 1.361 56.085 54.840 -0.194 0.000 0.749 27 L CB -0.326 41.347 42.059 -0.643 0.000 0.901 27 L HN 0.250 nan 8.230 nan 0.000 0.433 28 I N -1.581 118.966 120.570 -0.038 0.000 2.315 28 I HA -0.308 3.863 4.170 0.002 0.000 0.248 28 I C 2.384 178.538 176.117 0.061 0.000 1.117 28 I CA 1.514 62.815 61.300 0.002 0.000 1.404 28 I CB -0.485 37.534 38.000 0.032 0.000 1.071 28 I HN 0.359 nan 8.210 nan 0.000 0.419 29 Y N 1.146 121.495 120.300 0.081 0.000 2.114 29 Y HA -0.389 4.163 4.550 0.002 0.000 0.284 29 Y C 2.701 178.665 175.900 0.107 0.000 1.143 29 Y CA 2.019 60.248 58.100 0.214 0.000 1.135 29 Y CB -0.694 37.877 38.460 0.185 0.000 0.980 29 Y HN 0.231 nan 8.280 nan 0.000 0.499 30 Y N 0.332 120.702 120.300 0.116 0.000 2.097 30 Y HA -0.283 4.268 4.550 0.002 0.000 0.282 30 Y C 2.051 177.883 175.900 -0.113 0.000 1.152 30 Y CA 2.058 60.158 58.100 -0.000 0.000 1.136 30 Y CB -0.902 37.581 38.460 0.040 0.000 0.975 30 Y HN 0.194 nan 8.280 nan 0.000 0.498 31 L N 0.078 121.047 121.223 -0.424 0.000 2.012 31 L HA -0.262 4.080 4.340 0.002 0.000 0.210 31 L C 2.684 179.274 176.870 -0.468 0.000 1.073 31 L CA 1.889 56.410 54.840 -0.532 0.000 0.748 31 L CB -0.753 41.157 42.059 -0.248 0.000 0.891 31 L HN 0.275 nan 8.230 nan 0.000 0.431 32 Q N 0.162 119.685 119.800 -0.462 0.000 2.096 32 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 32 Q C 2.164 177.811 176.000 -0.588 0.000 0.982 32 Q CA 2.617 58.051 55.803 -0.615 0.000 0.850 32 Q CB -0.504 27.573 28.738 -1.102 0.000 0.901 32 Q HN 0.616 nan 8.270 nan 0.000 0.422 33 T N -2.083 112.146 114.554 -0.541 0.000 2.915 33 T HA -0.046 4.306 4.350 0.002 0.000 0.269 33 T C 1.436 175.925 174.700 -0.352 0.000 1.071 33 T CA 1.057 62.898 62.100 -0.432 0.000 1.132 33 T CB -0.182 68.464 68.868 -0.369 0.000 0.878 33 T HN 0.192 nan 8.240 nan 0.000 0.479 34 E N 1.641 121.603 120.200 -0.397 0.000 2.274 34 E HA 0.028 4.380 4.350 0.002 0.000 0.194 34 E C 1.350 177.810 176.600 -0.233 0.000 0.996 34 E CA 0.413 56.622 56.400 -0.318 0.000 0.840 34 E CB -0.248 29.180 29.700 -0.453 0.000 0.772 34 E HN 0.571 nan 8.360 nan 0.000 0.491 35 N N 0.095 118.634 118.700 -0.269 0.000 2.322 35 N HA 0.107 4.848 4.740 0.002 0.000 0.216 35 N C 0.531 175.941 175.510 -0.167 0.000 1.144 35 N CA 0.151 53.089 53.050 -0.188 0.000 0.830 35 N CB 0.291 38.661 38.487 -0.195 0.000 1.034 35 N HN 0.172 nan 8.380 nan 0.000 0.484 36 M N -0.576 118.890 119.600 -0.224 0.000 2.502 36 M HA 0.217 4.699 4.480 0.002 0.000 0.351 36 M C 0.755 177.016 176.300 -0.066 0.000 1.118 36 M CA -0.066 55.073 55.300 -0.268 0.000 0.952 36 M CB 0.694 32.886 32.600 -0.679 0.000 1.424 36 M HN -0.111 nan 8.290 nan 0.000 0.529 37 R N 0.727 121.210 120.500 -0.028 0.000 2.319 37 R HA 0.152 4.494 4.340 0.002 0.000 0.204 37 R C -0.246 176.093 176.300 0.065 0.000 0.954 37 R CA 0.562 56.673 56.100 0.019 0.000 1.066 37 R CB 0.192 30.505 30.300 0.022 0.000 0.991 37 R HN 0.276 nan 8.270 nan 0.000 0.486 38 E N -0.819 119.437 120.200 0.093 0.000 2.352 38 E HA 0.252 4.603 4.350 0.002 0.000 0.280 38 E C 0.077 176.755 176.600 0.131 0.000 0.930 38 E CA -0.113 56.339 56.400 0.087 0.000 0.765 38 E CB 2.046 31.778 29.700 0.053 0.000 1.219 38 E HN 0.099 nan 8.360 nan 0.000 0.434 39 G N 1.427 110.261 108.800 0.056 0.000 2.284 39 G HA2 -0.304 3.658 3.960 0.002 0.000 0.247 39 G HA3 -0.304 3.658 3.960 0.002 0.000 0.247 39 G C -0.247 174.569 174.900 -0.141 0.000 1.012 39 G CA 0.481 45.553 45.100 -0.046 0.000 0.618 39 G HN 0.378 nan 8.290 nan 0.000 0.521 40 Y N 1.347 121.632 120.300 -0.025 0.000 2.453 40 Y HA 0.614 5.166 4.550 0.002 0.000 0.326 40 Y C -1.672 174.220 175.900 -0.013 0.000 1.186 40 Y CA -2.248 55.841 58.100 -0.019 0.000 1.200 40 Y CB 0.772 39.220 38.460 -0.021 0.000 1.247 40 Y HN -0.012 nan 8.280 nan 0.000 0.482 41 P HA 0.164 nan 4.420 nan 0.000 0.272 41 P C -0.705 176.581 177.300 -0.022 0.000 1.230 41 P CA -0.355 62.825 63.100 0.133 0.000 0.788 41 P CB 0.539 32.291 31.700 0.086 0.000 0.949 42 L N 1.081 122.266 121.223 -0.064 0.000 2.472 42 L HA 0.249 4.590 4.340 0.002 0.000 0.260 42 L C 0.886 177.711 176.870 -0.075 0.000 1.209 42 L CA 0.201 54.947 54.840 -0.156 0.000 0.817 42 L CB -0.035 41.940 42.059 -0.140 0.000 1.106 42 L HN 0.416 nan 8.230 nan 0.000 0.479 43 E N 0.319 120.468 120.200 -0.085 0.000 2.392 43 E HA 0.355 4.707 4.350 0.002 0.000 0.269 43 E C -1.237 175.336 176.600 -0.044 0.000 0.924 43 E CA -1.015 55.353 56.400 -0.052 0.000 0.784 43 E CB 1.612 31.279 29.700 -0.055 0.000 1.292 43 E HN 0.463 nan 8.360 nan 0.000 0.447 44 N N 1.231 119.917 118.700 -0.022 0.000 2.483 44 N HA 0.016 4.757 4.740 0.002 0.000 0.269 44 N C 0.523 176.028 175.510 -0.007 0.000 1.209 44 N CA 0.074 53.120 53.050 -0.008 0.000 0.969 44 N CB 0.697 39.188 38.487 0.007 0.000 1.173 44 N HN 0.537 nan 8.380 nan 0.000 0.475 45 E N 0.016 120.224 120.200 0.013 0.000 2.339 45 E HA -0.232 4.120 4.350 0.002 0.000 0.201 45 E C -0.099 176.534 176.600 0.054 0.000 1.015 45 E CA 1.204 57.620 56.400 0.027 0.000 0.841 45 E CB -0.123 29.657 29.700 0.135 0.000 0.754 45 E HN 0.592 nan 8.360 nan 0.000 0.508 46 D N -1.535 118.891 120.400 0.043 0.000 2.388 46 D HA 0.147 4.788 4.640 0.002 0.000 0.221 46 D C 1.074 177.381 176.300 0.011 0.000 1.133 46 D CA 0.352 54.375 54.000 0.039 0.000 0.831 46 D CB 0.580 41.402 40.800 0.037 0.000 0.962 46 D HN 0.097 nan 8.370 nan 0.000 0.502 47 G N 0.105 108.902 108.800 -0.006 0.000 2.176 47 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 47 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 47 G C 0.500 175.393 174.900 -0.012 0.000 0.979 47 G CA 0.435 45.525 45.100 -0.016 0.000 0.641 47 G HN 0.766 nan 8.290 nan 0.000 0.530 48 T N 0.362 114.913 114.554 -0.005 0.000 2.909 48 T HA 0.627 4.978 4.350 0.002 0.000 0.289 48 T C -2.126 172.572 174.700 -0.004 0.000 1.005 48 T CA -1.455 60.644 62.100 -0.002 0.000 1.084 48 T CB 2.364 71.234 68.868 0.004 0.000 0.975 48 T HN 0.196 nan 8.240 nan 0.000 0.509 49 P HA 0.201 nan 4.420 nan 0.000 0.263 49 P C -0.023 177.279 177.300 0.004 0.000 1.195 49 P CA -0.175 62.926 63.100 0.002 0.000 0.762 49 P CB 0.117 31.823 31.700 0.010 0.000 0.799 50 A N 3.910 126.730 122.820 0.001 0.000 2.425 50 A HA 0.374 4.695 4.320 0.002 0.000 0.242 50 A C 1.693 179.286 177.584 0.015 0.000 1.077 50 A CA 0.333 52.372 52.037 0.005 0.000 0.781 50 A CB -0.151 18.848 19.000 -0.002 0.000 1.020 50 A HN 0.599 nan 8.150 nan 0.000 0.494 51 A N 1.604 124.433 122.820 0.015 0.000 1.841 51 A HA -0.047 4.275 4.320 0.002 0.000 0.214 51 A C 1.231 178.829 177.584 0.023 0.000 1.195 51 A CA 1.729 53.776 52.037 0.017 0.000 0.611 51 A CB -0.611 18.397 19.000 0.014 0.000 0.835 51 A HN 0.889 nan 8.150 nan 0.000 0.443 52 N N 0.183 118.898 118.700 0.024 0.000 2.414 52 N HA 0.217 4.959 4.740 0.002 0.000 0.256 52 N C 0.219 175.759 175.510 0.051 0.000 1.029 52 N CA -0.141 52.929 53.050 0.033 0.000 0.948 52 N CB 0.817 39.321 38.487 0.028 0.000 1.102 52 N HN 0.173 nan 8.380 nan 0.000 0.496 53 Q N 2.316 122.157 119.800 0.068 0.000 2.319 53 Q HA 0.262 4.603 4.340 0.002 0.000 0.202 53 Q C 0.524 176.613 176.000 0.148 0.000 0.896 53 Q CA 0.197 56.069 55.803 0.115 0.000 0.942 53 Q CB 0.152 28.959 28.738 0.114 0.000 1.083 53 Q HN 0.885 nan 8.270 nan 0.000 0.510 54 G N 2.138 111.000 108.800 0.104 0.000 2.710 54 G HA2 -0.183 3.778 3.960 0.002 0.000 0.668 54 G HA3 -0.183 3.778 3.960 0.002 0.000 0.668 54 G C -2.012 172.921 174.900 0.055 0.000 1.320 54 G CA -0.253 44.915 45.100 0.112 0.000 0.860 54 G HN 0.099 nan 8.290 nan 0.000 0.538 55 P HA 0.206 nan 4.420 nan 0.000 0.236 55 P C 0.275 177.394 177.300 -0.302 0.000 1.177 55 P CA 0.647 63.627 63.100 -0.199 0.000 0.773 55 P CB 0.113 31.611 31.700 -0.337 0.000 0.878 56 F N 3.131 123.064 119.950 -0.029 0.000 2.404 56 F HA 0.426 4.954 4.527 0.002 0.000 0.339 56 F C -1.610 174.108 175.800 -0.136 0.000 1.105 56 F CA -2.653 55.272 58.000 -0.126 0.000 1.087 56 F CB 0.472 39.313 39.000 -0.266 0.000 1.143 56 F HN -0.135 nan 8.300 nan 0.000 0.491 57 P HA 0.308 nan 4.420 nan 0.000 0.282 57 P C -0.724 176.537 177.300 -0.065 0.000 1.259 57 P CA -0.494 62.607 63.100 0.002 0.000 0.826 57 P CB 1.508 33.236 31.700 0.047 0.000 1.064 58 L N 2.871 124.064 121.223 -0.049 0.000 2.483 58 L HA 0.179 4.520 4.340 0.002 0.000 0.276 58 L C -1.368 175.467 176.870 -0.059 0.000 1.213 58 L CA -1.303 53.494 54.840 -0.072 0.000 0.843 58 L CB -0.176 41.871 42.059 -0.019 0.000 1.107 58 L HN 0.357 nan 8.230 nan 0.000 0.487 59 P HA 0.121 nan 4.420 nan 0.000 0.278 59 P C -1.276 176.011 177.300 -0.022 0.000 1.258 59 P CA -0.839 62.230 63.100 -0.050 0.000 0.811 59 P CB 0.907 32.559 31.700 -0.080 0.000 1.063 60 K N 1.951 122.348 120.400 -0.004 0.000 2.416 60 K HA 0.176 4.497 4.320 0.002 0.000 0.283 60 K C -2.008 174.582 176.600 -0.018 0.000 1.037 60 K CA -1.176 55.109 56.287 -0.003 0.000 0.995 60 K CB -0.622 31.882 32.500 0.007 0.000 0.938 60 K HN 0.265 nan 8.250 nan 0.000 0.475 61 P HA -0.126 nan 4.420 nan 0.000 0.269 61 P C -1.312 175.952 177.300 -0.061 0.000 1.205 61 P CA 0.380 63.462 63.100 -0.030 0.000 0.780 61 P CB 0.411 32.100 31.700 -0.018 0.000 0.858 62 K N 0.021 120.363 120.400 -0.098 0.000 2.435 62 K HA 0.599 4.921 4.320 0.002 0.000 0.251 62 K C -1.443 175.021 176.600 -0.226 0.000 0.954 62 K CA -0.594 55.578 56.287 -0.192 0.000 0.820 62 K CB 1.618 33.945 32.500 -0.288 0.000 1.292 62 K HN 0.244 nan 8.250 nan 0.000 0.436 63 T N 3.147 117.546 114.554 -0.258 0.000 2.812 63 T HA 0.428 4.779 4.350 0.002 0.000 0.282 63 T C -1.181 173.383 174.700 -0.225 0.000 0.990 63 T CA -0.412 61.585 62.100 -0.172 0.000 0.960 63 T CB 0.164 68.993 68.868 -0.065 0.000 0.948 63 T HN 0.365 nan 8.240 nan 0.000 0.438 64 F N 2.898 122.851 119.950 0.004 0.000 2.405 64 F HA 0.475 5.003 4.527 0.002 0.000 0.355 64 F C 0.703 176.502 175.800 -0.000 0.000 1.121 64 F CA -0.923 57.078 58.000 0.002 0.000 1.112 64 F CB 0.715 39.717 39.000 0.003 0.000 1.126 64 F HN 0.363 nan 8.300 nan 0.000 0.481 65 I N 5.589 126.260 120.570 0.168 0.000 2.294 65 I HA 0.061 4.232 4.170 0.002 0.000 0.295 65 I C -0.574 175.591 176.117 0.081 0.000 1.098 65 I CA -0.552 60.803 61.300 0.091 0.000 1.277 65 I CB 0.205 38.233 38.000 0.047 0.000 1.434 65 I HN 0.268 nan 8.210 nan 0.000 0.498 66 L N 10.013 131.278 121.223 0.069 0.000 2.416 66 L HA 0.273 4.615 4.340 0.002 0.000 0.272 66 L C -1.601 175.262 176.870 -0.011 0.000 1.161 66 L CA -1.564 53.296 54.840 0.034 0.000 0.845 66 L CB -0.497 41.587 42.059 0.043 0.000 1.119 66 L HN 0.369 nan 8.230 nan 0.000 0.464 67 P HA 0.124 nan 4.420 nan 0.000 0.274 67 P C -0.548 176.636 177.300 -0.193 0.000 1.246 67 P CA -0.235 62.719 63.100 -0.243 0.000 0.795 67 P CB 0.277 31.716 31.700 -0.435 0.000 1.006 68 H N -1.065 118.006 119.070 0.002 0.000 2.862 68 H HA -0.113 4.444 4.556 0.002 0.000 0.290 68 H C 1.029 176.364 175.328 0.011 0.000 1.211 68 H CA 0.665 56.716 56.048 0.004 0.000 1.140 68 H CB -2.406 27.358 29.762 0.003 0.000 1.341 68 H HN 0.902 nan 8.280 nan 0.000 0.392 69 G N 0.624 109.457 108.800 0.055 0.000 2.356 69 G HA2 -0.410 3.551 3.960 0.002 0.000 0.296 69 G HA3 -0.410 3.551 3.960 0.002 0.000 0.296 69 G C 0.828 175.763 174.900 0.059 0.000 1.022 69 G CA 0.579 45.708 45.100 0.048 0.000 0.961 69 G HN 0.682 nan 8.290 nan 0.000 0.510 70 R N -0.143 120.396 120.500 0.065 0.000 2.426 70 R HA 0.410 4.751 4.340 0.002 0.000 0.263 70 R C 1.664 177.993 176.300 0.048 0.000 0.961 70 R CA 0.578 56.715 56.100 0.062 0.000 1.086 70 R CB 0.028 30.375 30.300 0.077 0.000 1.186 70 R HN 1.338 nan 8.270 nan 0.000 0.537 71 G N 0.791 109.617 108.800 0.042 0.000 2.484 71 G HA2 -0.297 3.665 3.960 0.002 0.000 0.225 71 G HA3 -0.297 3.665 3.960 0.002 0.000 0.225 71 G C -0.193 174.736 174.900 0.049 0.000 1.250 71 G CA -0.253 44.872 45.100 0.041 0.000 0.926 71 G HN 0.310 nan 8.290 nan 0.000 0.581 72 T N -2.700 111.888 114.554 0.057 0.000 2.865 72 T HA 0.754 5.105 4.350 0.002 0.000 0.294 72 T C -1.158 173.599 174.700 0.095 0.000 1.119 72 T CA 0.060 62.207 62.100 0.079 0.000 1.007 72 T CB 2.098 71.004 68.868 0.062 0.000 1.225 72 T HN 2.108 nan 8.240 nan 0.000 0.515 73 L N 1.185 122.498 121.223 0.149 0.000 2.457 73 L HA 0.628 4.970 4.340 0.002 0.000 0.266 73 L C -0.682 176.302 176.870 0.190 0.000 0.979 73 L CA -0.028 54.914 54.840 0.170 0.000 0.857 73 L CB 1.808 43.988 42.059 0.200 0.000 1.213 73 L HN 0.934 nan 8.230 nan 0.000 0.418 74 T N 3.931 118.548 114.554 0.106 0.000 2.799 74 T HA 0.708 5.060 4.350 0.002 0.000 0.286 74 T C -0.927 173.818 174.700 0.074 0.000 0.973 74 T CA -0.272 61.864 62.100 0.060 0.000 1.035 74 T CB 1.499 70.384 68.868 0.029 0.000 0.932 74 T HN 0.453 nan 8.240 nan 0.000 0.469 75 V N 5.741 125.689 119.914 0.056 0.000 2.969 75 V HA 0.532 4.654 4.120 0.002 0.000 0.304 75 V C -2.446 173.663 176.094 0.025 0.000 1.192 75 V CA -2.370 59.971 62.300 0.068 0.000 0.962 75 V CB 2.882 34.792 31.823 0.145 0.000 1.045 75 V HN 0.668 nan 8.190 nan 0.000 0.428 76 P HA 0.374 nan 4.420 nan 0.000 0.271 76 P C -0.417 176.905 177.300 0.037 0.000 1.218 76 P CA 0.274 63.397 63.100 0.039 0.000 0.780 76 P CB 1.244 32.964 31.700 0.033 0.000 0.901 77 G N 1.718 110.544 108.800 0.043 0.000 2.660 77 G HA2 0.476 4.438 3.960 0.002 0.000 0.294 77 G HA3 0.476 4.438 3.960 0.002 0.000 0.294 77 G C -2.135 172.784 174.900 0.032 0.000 1.369 77 G CA -1.165 43.956 45.100 0.036 0.000 0.912 77 G HN 0.166 nan 8.290 nan 0.000 0.479 78 P HA -0.027 nan 4.420 nan 0.000 0.223 78 P C 0.523 177.833 177.300 0.017 0.000 1.144 78 P CA 0.433 63.545 63.100 0.020 0.000 0.783 78 P CB 0.266 31.977 31.700 0.018 0.000 0.771 79 E N 1.061 121.273 120.200 0.020 0.000 3.072 79 E HA -0.040 4.311 4.350 0.002 0.000 0.241 79 E C 0.126 176.730 176.600 0.007 0.000 0.962 79 E CA 0.099 56.508 56.400 0.016 0.000 0.955 79 E CB -0.163 29.550 29.700 0.022 0.000 0.899 79 E HN 0.252 nan 8.360 nan 0.000 0.547 80 S N 2.983 118.684 115.700 0.001 0.000 2.694 80 S HA 0.273 4.744 4.470 0.002 0.000 0.278 80 S C 0.933 175.521 174.600 -0.021 0.000 1.152 80 S CA -0.358 57.836 58.200 -0.010 0.000 1.010 80 S CB 0.987 64.182 63.200 -0.009 0.000 1.104 80 S HN 0.610 nan 8.310 nan 0.000 0.547 81 E N 0.497 120.676 120.200 -0.035 0.000 2.031 81 E HA -0.133 4.218 4.350 0.002 0.000 0.193 81 E C 0.190 176.758 176.600 -0.054 0.000 0.994 81 E CA 1.230 57.597 56.400 -0.056 0.000 0.800 81 E CB -0.265 29.395 29.700 -0.066 0.000 0.752 81 E HN 0.701 nan 8.360 nan 0.000 0.447 82 D N -0.505 119.872 120.400 -0.038 0.000 4.365 82 D HA -0.271 4.370 4.640 0.002 0.000 0.198 82 D C 0.672 176.951 176.300 -0.035 0.000 0.997 82 D CA 2.092 56.076 54.000 -0.026 0.000 2.182 82 D CB -1.253 39.541 40.800 -0.011 0.000 1.147 82 D HN 0.321 nan 8.370 nan 0.000 0.409 83 R N 3.904 124.372 120.500 -0.053 0.000 2.756 83 R HA 0.307 4.648 4.340 0.002 0.000 0.264 83 R C -2.272 173.981 176.300 -0.079 0.000 1.026 83 R CA -0.549 55.515 56.100 -0.060 0.000 1.121 83 R CB -0.280 29.957 30.300 -0.104 0.000 0.999 83 R HN 0.148 nan 8.270 nan 0.000 0.449 84 P HA 0.155 nan 4.420 nan 0.000 0.275 84 P C -0.758 176.499 177.300 -0.072 0.000 1.227 84 P CA -0.263 62.811 63.100 -0.044 0.000 0.781 84 P CB 0.737 32.430 31.700 -0.011 0.000 0.906 85 I N 2.150 122.683 120.570 -0.061 0.000 2.382 85 I HA 0.186 4.357 4.170 0.002 0.000 0.286 85 I C 0.916 177.016 176.117 -0.028 0.000 1.002 85 I CA -1.242 60.017 61.300 -0.068 0.000 1.135 85 I CB 1.119 39.074 38.000 -0.075 0.000 1.288 85 I HN 0.407 nan 8.210 nan 0.000 0.448 86 A N 7.375 130.181 122.820 -0.024 0.000 2.900 86 A HA 0.345 4.667 4.320 0.002 0.000 0.246 86 A C -0.070 177.515 177.584 0.002 0.000 1.725 86 A CA 0.198 52.229 52.037 -0.009 0.000 1.400 86 A CB -0.821 18.172 19.000 -0.012 0.000 0.973 86 A HN 0.461 nan 8.150 nan 0.000 0.635 87 L N -0.275 120.961 121.223 0.021 0.000 2.341 87 L HA 0.837 5.178 4.340 0.002 0.000 0.267 87 L C 0.059 176.965 176.870 0.059 0.000 1.009 87 L CA -0.528 54.347 54.840 0.059 0.000 0.819 87 L CB 1.863 43.985 42.059 0.105 0.000 1.323 87 L HN 0.324 nan 8.230 nan 0.000 0.425 88 A N 2.119 124.960 122.820 0.035 0.000 2.429 88 A HA 0.641 4.962 4.320 0.002 0.000 0.289 88 A C -0.576 176.904 177.584 -0.175 0.000 1.043 88 A CA -0.827 51.184 52.037 -0.044 0.000 0.722 88 A CB 1.071 20.049 19.000 -0.038 0.000 1.243 88 A HN 0.717 nan 8.150 nan 0.000 0.415 89 R N 1.302 121.561 120.500 -0.402 0.000 2.698 89 R HA 0.221 4.563 4.340 0.002 0.000 0.266 89 R C 0.430 176.569 176.300 -0.269 0.000 1.026 89 R CA 0.840 56.555 56.100 -0.640 0.000 1.102 89 R CB -0.051 29.870 30.300 -0.632 0.000 0.978 89 R HN 0.703 nan 8.270 nan 0.000 0.436 90 T N -1.898 112.541 114.554 -0.192 0.000 3.092 90 T HA 0.421 4.772 4.350 0.002 0.000 0.258 90 T C 0.269 174.868 174.700 -0.170 0.000 1.031 90 T CA 0.044 62.071 62.100 -0.122 0.000 0.925 90 T CB 0.451 69.284 68.868 -0.057 0.000 1.036 90 T HN 0.754 nan 8.240 nan 0.000 0.544 91 A N -0.035 122.682 122.820 -0.171 0.000 2.587 91 A HA 0.733 5.054 4.320 0.002 0.000 0.293 91 A C 0.662 178.179 177.584 -0.112 0.000 1.087 91 A CA -0.562 51.332 52.037 -0.238 0.000 0.692 91 A CB 1.200 19.904 19.000 -0.494 0.000 1.291 91 A HN 0.024 nan 8.150 nan 0.000 0.407 92 V N 0.815 120.669 119.914 -0.100 0.000 2.649 92 V HA -0.017 4.104 4.120 0.002 0.000 0.248 92 V C 1.578 177.686 176.094 0.023 0.000 1.054 92 V CA 1.968 64.245 62.300 -0.038 0.000 1.073 92 V CB -0.556 31.242 31.823 -0.041 0.000 0.699 92 V HN 0.971 nan 8.190 nan 0.000 0.463 93 S N -0.350 115.390 115.700 0.067 0.000 2.661 93 S HA 0.315 4.786 4.470 0.002 0.000 0.265 93 S C -0.043 174.690 174.600 0.222 0.000 1.225 93 S CA -0.719 57.569 58.200 0.146 0.000 0.986 93 S CB 0.939 64.259 63.200 0.199 0.000 1.008 93 S HN 0.336 nan 8.310 nan 0.000 0.565 94 E N -0.388 119.916 120.200 0.172 0.000 2.312 94 E HA 0.464 4.815 4.350 0.002 0.000 0.259 94 E C 1.046 177.699 176.600 0.087 0.000 1.122 94 E CA 0.391 56.874 56.400 0.137 0.000 0.922 94 E CB 0.642 30.381 29.700 0.065 0.000 1.109 94 E HN 1.159 nan 8.360 nan 0.000 0.442 95 G N 0.445 109.247 108.800 0.004 0.000 2.157 95 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 95 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 95 G C -0.161 174.520 174.900 -0.365 0.000 0.979 95 G CA 0.005 44.987 45.100 -0.196 0.000 0.650 95 G HN 0.284 nan 8.290 nan 0.000 0.529 96 F N 0.676 120.669 119.950 0.072 0.000 2.507 96 F HA 0.619 5.147 4.527 0.002 0.000 0.327 96 F C -1.601 174.289 175.800 0.149 0.000 1.068 96 F CA -2.404 55.639 58.000 0.072 0.000 0.965 96 F CB 1.414 40.434 39.000 0.033 0.000 1.192 96 F HN -0.179 nan 8.300 nan 0.000 0.476 97 P HA -0.013 nan 4.420 nan 0.000 0.269 97 P C -1.174 176.317 177.300 0.319 0.000 1.211 97 P CA 0.286 63.538 63.100 0.254 0.000 0.781 97 P CB 0.285 32.089 31.700 0.173 0.000 0.877 98 H N 0.221 119.324 119.070 0.056 0.000 2.762 98 H HA 0.482 5.039 4.556 0.002 0.000 0.310 98 H C -0.367 174.982 175.328 0.034 0.000 1.004 98 H CA -0.936 55.135 56.048 0.038 0.000 1.267 98 H CB 1.365 31.140 29.762 0.021 0.000 1.437 98 H HN 0.441 nan 8.280 nan 0.000 0.498 99 A N 5.955 128.832 122.820 0.094 0.000 2.363 99 A HA 0.293 4.614 4.320 0.002 0.000 0.270 99 A C -2.158 175.454 177.584 0.047 0.000 1.121 99 A CA -1.429 50.650 52.037 0.069 0.000 0.800 99 A CB 0.092 19.116 19.000 0.041 0.000 1.052 99 A HN 0.441 nan 8.150 nan 0.000 0.493 100 P HA 0.034 nan 4.420 nan 0.000 0.269 100 P C 0.669 177.963 177.300 -0.009 0.000 1.209 100 P CA 0.384 63.485 63.100 0.002 0.000 0.776 100 P CB 0.718 32.393 31.700 -0.042 0.000 0.876 101 T N -0.699 113.848 114.554 -0.013 0.000 3.044 101 T HA 0.284 4.635 4.350 0.002 0.000 0.250 101 T C 1.067 175.755 174.700 -0.020 0.000 1.081 101 T CA 0.603 62.695 62.100 -0.013 0.000 1.040 101 T CB -0.092 68.771 68.868 -0.009 0.000 0.962 101 T HN 0.508 nan 8.240 nan 0.000 0.506 102 G N 0.394 109.176 108.800 -0.030 0.000 3.259 102 G HA2 0.461 4.422 3.960 0.002 0.000 0.178 102 G HA3 0.461 4.422 3.960 0.002 0.000 0.178 102 G C -1.595 173.267 174.900 -0.064 0.000 1.129 102 G CA -0.430 44.650 45.100 -0.034 0.000 0.816 102 G HN 0.183 nan 8.290 nan 0.000 0.634 103 D N 1.195 121.556 120.400 -0.065 0.000 2.347 103 D HA 0.311 4.952 4.640 0.002 0.000 0.235 103 D C -0.982 175.221 176.300 -0.161 0.000 1.149 103 D CA -2.122 51.813 54.000 -0.108 0.000 0.850 103 D CB 1.921 42.688 40.800 -0.055 0.000 1.061 103 D HN -0.053 nan 8.370 nan 0.000 0.487 104 P HA -0.203 nan 4.420 nan 0.000 0.216 104 P C 1.719 178.864 177.300 -0.258 0.000 1.150 104 P CA 0.969 63.825 63.100 -0.406 0.000 0.837 104 P CB 0.281 31.390 31.700 -0.985 0.000 0.786 105 M N 0.248 119.679 119.600 -0.281 0.000 2.065 105 M HA -0.134 4.347 4.480 0.002 0.000 0.259 105 M C 2.090 178.469 176.300 0.131 0.000 1.071 105 M CA 1.903 57.146 55.300 -0.095 0.000 1.109 105 M CB -1.463 31.049 32.600 -0.146 0.000 1.313 105 M HN 0.015 nan 8.290 nan 0.000 0.408 106 K N -0.261 120.203 120.400 0.107 0.000 2.365 106 K HA -0.105 4.217 4.320 0.002 0.000 0.199 106 K C 1.068 177.746 176.600 0.130 0.000 1.045 106 K CA 0.712 57.081 56.287 0.137 0.000 0.962 106 K CB 0.006 32.554 32.500 0.080 0.000 0.759 106 K HN 0.326 nan 8.250 nan 0.000 0.469 107 D N -0.171 120.285 120.400 0.094 0.000 2.354 107 D HA 0.026 4.667 4.640 0.002 0.000 0.209 107 D C 0.559 176.964 176.300 0.175 0.000 1.015 107 D CA 0.429 54.492 54.000 0.106 0.000 0.867 107 D CB 0.563 41.377 40.800 0.025 0.000 0.933 107 D HN 0.264 nan 8.370 nan 0.000 0.520 108 G N 1.487 110.425 108.800 0.229 0.000 2.370 108 G HA2 -0.173 3.789 3.960 0.002 0.000 0.295 108 G HA3 -0.173 3.789 3.960 0.002 0.000 0.295 108 G C -0.178 174.737 174.900 0.026 0.000 1.045 108 G CA 0.529 45.812 45.100 0.305 0.000 1.199 108 G HN 0.338 nan 8.290 nan 0.000 0.513 109 V N 0.003 119.937 119.914 0.033 0.000 3.130 109 V HA 0.963 5.084 4.120 0.002 0.000 0.310 109 V C 1.244 177.386 176.094 0.080 0.000 1.158 109 V CA 1.215 63.512 62.300 -0.005 0.000 1.029 109 V CB 1.757 33.565 31.823 -0.025 0.000 1.057 109 V HN 2.589 nan 8.190 nan 0.000 0.436 110 G N 4.489 113.334 108.800 0.074 0.000 2.552 110 G HA2 -0.164 3.798 3.960 0.002 0.000 0.265 110 G HA3 -0.164 3.798 3.960 0.002 0.000 0.265 110 G C -1.640 173.324 174.900 0.107 0.000 1.234 110 G CA 0.217 45.395 45.100 0.130 0.000 0.944 110 G HN 0.814 nan 8.290 nan 0.000 0.568 111 P HA 0.179 nan 4.420 nan 0.000 0.239 111 P C 0.929 178.282 177.300 0.090 0.000 1.184 111 P CA 1.828 64.951 63.100 0.038 0.000 0.760 111 P CB -0.091 31.570 31.700 -0.065 0.000 0.884 112 A N -0.781 122.144 122.820 0.174 0.000 2.423 112 A HA 0.281 4.603 4.320 0.002 0.000 0.246 112 A C 0.963 178.667 177.584 0.199 0.000 1.278 112 A CA -0.097 52.042 52.037 0.170 0.000 0.903 112 A CB -0.347 18.758 19.000 0.175 0.000 0.997 112 A HN 0.084 nan 8.150 nan 0.000 0.510 113 S N 1.273 117.051 115.700 0.130 0.000 2.584 113 S HA 0.407 4.878 4.470 0.002 0.000 0.270 113 S C -0.155 174.557 174.600 0.186 0.000 1.346 113 S CA -0.028 58.213 58.200 0.067 0.000 1.018 113 S CB 0.245 63.427 63.200 -0.030 0.000 0.899 113 S HN 0.680 nan 8.310 nan 0.000 0.542 114 W N -0.766 120.547 121.300 0.022 0.000 3.047 114 W HA 0.740 5.401 4.660 0.002 0.000 0.341 114 W C -2.027 174.497 176.519 0.008 0.000 1.225 114 W CA -1.050 56.305 57.345 0.017 0.000 1.150 114 W CB 0.359 29.831 29.460 0.020 0.000 1.470 114 W HN 0.306 nan 8.180 nan 0.000 0.578 115 V N 1.730 121.838 119.914 0.324 0.000 2.628 115 V HA 0.527 4.649 4.120 0.002 0.000 0.306 115 V C 0.470 176.771 176.094 0.345 0.000 1.045 115 V CA -0.850 61.547 62.300 0.162 0.000 0.905 115 V CB 1.448 33.322 31.823 0.085 0.000 0.997 115 V HN 0.724 nan 8.190 nan 0.000 0.436 116 A N 5.115 128.075 122.820 0.233 0.000 3.052 116 A HA 0.276 4.597 4.320 0.002 0.000 0.266 116 A C 0.765 178.444 177.584 0.158 0.000 1.855 116 A CA -0.073 52.133 52.037 0.282 0.000 1.473 116 A CB -0.749 18.368 19.000 0.194 0.000 1.038 116 A HN 0.798 nan 8.150 nan 0.000 0.619 117 R N 0.286 120.875 120.500 0.147 0.000 2.652 117 R HA 0.258 4.599 4.340 0.002 0.000 0.271 117 R C 0.660 176.999 176.300 0.065 0.000 1.129 117 R CA -0.774 55.378 56.100 0.086 0.000 1.200 117 R CB 0.583 30.928 30.300 0.075 0.000 1.146 117 R HN 0.674 nan 8.270 nan 0.000 0.581 118 R N 1.187 121.714 120.500 0.045 0.000 2.537 118 R HA -0.138 4.203 4.340 0.002 0.000 0.281 118 R C -0.290 176.024 176.300 0.024 0.000 0.988 118 R CA 0.379 56.500 56.100 0.034 0.000 1.077 118 R CB 0.241 30.558 30.300 0.030 0.000 0.932 118 R HN 0.491 nan 8.270 nan 0.000 0.409 119 D N 5.127 125.538 120.400 0.018 0.000 3.134 119 D HA 0.201 4.842 4.640 0.002 0.000 0.248 119 D C -0.805 175.495 176.300 -0.001 0.000 1.273 119 D CA 0.085 54.085 54.000 -0.000 0.000 0.904 119 D CB -0.223 40.574 40.800 -0.005 0.000 1.089 119 D HN 0.332 nan 8.370 nan 0.000 0.478 120 L N 0.176 121.402 121.223 0.005 0.000 2.415 120 L HA 0.518 4.859 4.340 0.002 0.000 0.256 120 L C -2.397 174.478 176.870 0.009 0.000 1.010 120 L CA -2.406 52.437 54.840 0.006 0.000 0.826 120 L CB 2.539 44.604 42.059 0.011 0.000 1.405 120 L HN -0.149 nan 8.230 nan 0.000 0.410 121 P HA 0.084 nan 4.420 nan 0.000 0.272 121 P C -0.997 176.310 177.300 0.011 0.000 1.223 121 P CA -0.294 62.818 63.100 0.020 0.000 0.784 121 P CB 0.593 32.307 31.700 0.024 0.000 0.923 122 E N 1.420 121.634 120.200 0.024 0.000 2.354 122 E HA 0.204 4.555 4.350 0.002 0.000 0.269 122 E C -0.882 175.710 176.600 -0.014 0.000 1.036 122 E CA -0.410 55.999 56.400 0.014 0.000 0.876 122 E CB 0.308 30.028 29.700 0.033 0.000 1.009 122 E HN 0.178 nan 8.360 nan 0.000 0.416 123 L N 3.660 124.844 121.223 -0.065 0.000 2.334 123 L HA 0.249 4.591 4.340 0.002 0.000 0.272 123 L C -0.013 176.805 176.870 -0.087 0.000 1.020 123 L CA -0.444 54.302 54.840 -0.156 0.000 0.812 123 L CB 1.323 43.088 42.059 -0.489 0.000 1.264 123 L HN 0.632 nan 8.230 nan 0.000 0.439 124 D N -0.013 120.354 120.400 -0.055 0.000 2.451 124 D HA 0.238 4.880 4.640 0.002 0.000 0.259 124 D C 1.235 177.533 176.300 -0.002 0.000 1.201 124 D CA -0.103 53.896 54.000 -0.001 0.000 1.028 124 D CB 0.237 41.069 40.800 0.052 0.000 1.095 124 D HN 0.559 nan 8.370 nan 0.000 0.539 125 G N -1.480 107.280 108.800 -0.067 0.000 2.479 125 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 125 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 125 G C 0.996 175.793 174.900 -0.172 0.000 1.115 125 G CA 0.666 45.688 45.100 -0.130 0.000 0.757 125 G HN 0.599 nan 8.290 nan 0.000 0.560 126 H N -0.095 118.970 119.070 -0.008 0.000 2.526 126 H HA 0.216 4.773 4.556 0.002 0.000 0.274 126 H C 2.155 177.316 175.328 -0.278 0.000 0.999 126 H CA 0.459 56.414 56.048 -0.155 0.000 1.157 126 H CB 0.219 29.809 29.762 -0.287 0.000 1.407 126 H HN 0.436 nan 8.280 nan 0.000 0.568 127 G N 0.754 109.495 108.800 -0.098 0.000 2.176 127 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 127 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 127 G C 0.001 174.806 174.900 -0.157 0.000 0.979 127 G CA 0.039 44.997 45.100 -0.236 0.000 0.641 127 G HN 0.556 nan 8.290 nan 0.000 0.530 128 H N 0.210 119.252 119.070 -0.046 0.000 2.488 128 H HA 0.448 5.006 4.556 0.002 0.000 0.347 128 H C 0.259 175.547 175.328 -0.066 0.000 1.174 128 H CA -0.927 55.098 56.048 -0.038 0.000 1.307 128 H CB 0.508 30.276 29.762 0.010 0.000 1.517 128 H HN 0.080 nan 8.280 nan 0.000 0.554 129 N N 1.959 120.705 118.700 0.076 0.000 2.414 129 N HA -0.083 4.658 4.740 0.002 0.000 0.268 129 N C 1.135 176.657 175.510 0.019 0.000 1.286 129 N CA 0.289 53.349 53.050 0.017 0.000 0.896 129 N CB 0.629 39.111 38.487 -0.009 0.000 1.093 129 N HN 0.573 nan 8.380 nan 0.000 0.480 130 K N 2.534 122.947 120.400 0.021 0.000 2.063 130 K HA -0.047 4.274 4.320 0.002 0.000 0.208 130 K C 0.085 176.698 176.600 0.022 0.000 1.048 130 K CA 1.035 57.338 56.287 0.028 0.000 0.928 130 K CB 0.151 32.672 32.500 0.036 0.000 0.713 130 K HN 0.524 nan 8.250 nan 0.000 0.442 131 I N 1.345 121.950 120.570 0.059 0.000 2.441 131 I HA 0.240 4.412 4.170 0.002 0.000 0.295 131 I C -0.521 175.595 176.117 -0.002 0.000 0.994 131 I CA -0.681 60.678 61.300 0.099 0.000 1.144 131 I CB 1.871 40.049 38.000 0.297 0.000 1.314 131 I HN -0.036 nan 8.210 nan 0.000 0.445 132 K N 6.207 126.509 120.400 -0.163 0.000 2.527 132 K HA 0.428 4.749 4.320 0.002 0.000 0.260 132 K C -2.787 173.370 176.600 -0.738 0.000 0.937 132 K CA -1.665 54.344 56.287 -0.463 0.000 0.826 132 K CB 2.887 35.173 32.500 -0.358 0.000 1.359 132 K HN 0.216 nan 8.250 nan 0.000 0.434 133 P HA 0.040 nan 4.420 nan 0.000 0.271 133 P C 0.519 177.516 177.300 -0.506 0.000 1.220 133 P CA 0.038 62.436 63.100 -1.170 0.000 0.768 133 P CB 0.726 31.754 31.700 -1.120 0.000 0.848 134 M N 3.953 123.376 119.600 -0.295 0.000 2.192 134 M HA -0.244 4.238 4.480 0.002 0.000 0.259 134 M C 1.889 178.133 176.300 -0.093 0.000 1.071 134 M CA 2.156 57.373 55.300 -0.138 0.000 1.082 134 M CB -0.354 32.236 32.600 -0.017 0.000 1.373 134 M HN 0.305 nan 8.290 nan 0.000 0.408 135 K N -0.733 119.603 120.400 -0.107 0.000 2.442 135 K HA -0.046 4.275 4.320 0.002 0.000 0.198 135 K C 1.121 177.669 176.600 -0.086 0.000 1.044 135 K CA 1.373 57.620 56.287 -0.067 0.000 0.948 135 K CB -0.229 32.236 32.500 -0.057 0.000 0.762 135 K HN 0.352 nan 8.250 nan 0.000 0.472 136 A N 0.581 123.312 122.820 -0.148 0.000 2.431 136 A HA 0.485 4.806 4.320 0.002 0.000 0.239 136 A C 0.630 178.134 177.584 -0.134 0.000 1.230 136 A CA -0.098 51.852 52.037 -0.145 0.000 0.928 136 A CB 0.455 19.335 19.000 -0.200 0.000 1.006 136 A HN 0.315 nan 8.150 nan 0.000 0.520 137 A N 1.046 123.794 122.820 -0.119 0.000 2.478 137 A HA 0.654 4.976 4.320 0.002 0.000 0.327 137 A C 0.681 178.339 177.584 0.124 0.000 1.431 137 A CA 0.139 52.126 52.037 -0.084 0.000 1.014 137 A CB -0.646 18.177 19.000 -0.295 0.000 1.143 137 A HN 1.220 nan 8.150 nan 0.000 0.532 138 A N 1.903 124.787 122.820 0.107 0.000 2.580 138 A HA 0.422 4.743 4.320 0.002 0.000 0.244 138 A C 1.723 179.424 177.584 0.195 0.000 1.045 138 A CA 0.958 53.066 52.037 0.118 0.000 0.761 138 A CB -0.600 18.437 19.000 0.061 0.000 0.962 138 A HN 2.605 nan 8.150 nan 0.000 0.512 139 G N 1.511 110.384 108.800 0.121 0.000 2.220 139 G HA2 -0.286 3.675 3.960 0.002 0.000 0.269 139 G HA3 -0.286 3.675 3.960 0.002 0.000 0.269 139 G C 0.121 175.085 174.900 0.107 0.000 0.977 139 G CA 0.589 45.731 45.100 0.070 0.000 0.634 139 G HN 0.727 nan 8.290 nan 0.000 0.539 140 F N 3.061 123.066 119.950 0.092 0.000 2.443 140 F HA 0.589 5.117 4.527 0.002 0.000 0.353 140 F C 1.229 177.125 175.800 0.160 0.000 1.101 140 F CA 0.568 58.630 58.000 0.103 0.000 1.226 140 F CB 0.705 39.715 39.000 0.017 0.000 1.140 140 F HN 0.452 nan 8.300 nan 0.000 0.557 141 H N 0.239 119.375 119.070 0.110 0.000 3.017 141 H HA 0.455 5.012 4.556 0.002 0.000 0.346 141 H C -1.575 173.798 175.328 0.075 0.000 1.286 141 H CA -1.220 54.874 56.048 0.076 0.000 1.120 141 H CB 0.375 30.150 29.762 0.022 0.000 1.860 141 H HN 0.257 nan 8.280 nan 0.000 0.542 142 V N 2.423 122.347 119.914 0.017 0.000 2.508 142 V HA 0.058 4.179 4.120 0.002 0.000 0.281 142 V C 1.341 177.402 176.094 -0.056 0.000 1.041 142 V CA 0.855 63.138 62.300 -0.029 0.000 1.016 142 V CB 0.968 32.818 31.823 0.045 0.000 0.984 142 V HN 0.920 nan 8.190 nan 0.000 0.478 143 S N 2.961 118.584 115.700 -0.129 0.000 2.512 143 S HA 0.619 5.091 4.470 0.002 0.000 0.216 143 S C 0.416 175.017 174.600 0.002 0.000 1.006 143 S CA 0.307 58.470 58.200 -0.062 0.000 0.915 143 S CB 0.585 63.697 63.200 -0.146 0.000 0.824 143 S HN 1.209 nan 8.310 nan 0.000 0.497 144 A N -0.154 122.665 122.820 -0.001 0.000 2.605 144 A HA 0.755 5.076 4.320 0.002 0.000 0.294 144 A C 0.262 177.855 177.584 0.014 0.000 1.062 144 A CA -0.202 51.842 52.037 0.011 0.000 0.682 144 A CB 0.494 19.497 19.000 0.006 0.000 1.278 144 A HN 1.744 nan 8.150 nan 0.000 0.410 145 G N 0.250 109.061 108.800 0.018 0.000 2.829 145 G HA2 0.277 4.238 3.960 0.002 0.000 0.628 145 G HA3 0.277 4.238 3.960 0.002 0.000 0.628 145 G C -0.294 174.621 174.900 0.025 0.000 1.412 145 G CA 0.038 45.150 45.100 0.020 0.000 0.864 145 G HN 1.850 nan 8.290 nan 0.000 0.544 146 K N 0.552 120.968 120.400 0.026 0.000 2.412 146 K HA 0.236 4.558 4.320 0.002 0.000 0.284 146 K C 0.644 177.266 176.600 0.036 0.000 1.046 146 K CA -0.111 56.194 56.287 0.030 0.000 0.999 146 K CB 0.342 32.859 32.500 0.030 0.000 0.941 146 K HN 0.637 nan 8.250 nan 0.000 0.474 147 N N 6.916 125.639 118.700 0.039 0.000 2.399 147 N HA 0.050 4.792 4.740 0.002 0.000 0.259 147 N C -1.749 173.790 175.510 0.048 0.000 1.160 147 N CA -1.764 51.314 53.050 0.046 0.000 0.946 147 N CB 0.914 39.431 38.487 0.049 0.000 1.156 147 N HN 0.496 nan 8.380 nan 0.000 0.489 148 P HA -0.076 nan 4.420 nan 0.000 0.220 148 P C 0.561 177.896 177.300 0.059 0.000 1.148 148 P CA 0.575 63.709 63.100 0.057 0.000 0.803 148 P CB 0.340 32.079 31.700 0.065 0.000 0.782 149 I N 0.341 120.949 120.570 0.063 0.000 2.821 149 I HA 0.024 4.195 4.170 0.002 0.000 0.294 149 I C 1.736 177.882 176.117 0.049 0.000 1.210 149 I CA 1.509 62.846 61.300 0.062 0.000 1.430 149 I CB -0.454 37.584 38.000 0.064 0.000 1.356 149 I HN 0.206 nan 8.210 nan 0.000 0.563 150 G N 5.177 114.004 108.800 0.045 0.000 2.213 150 G HA2 -0.224 3.738 3.960 0.002 0.000 0.236 150 G HA3 -0.224 3.738 3.960 0.002 0.000 0.236 150 G C 0.149 175.067 174.900 0.029 0.000 0.991 150 G CA -0.557 44.563 45.100 0.034 0.000 0.629 150 G HN 0.454 nan 8.290 nan 0.000 0.517 151 L N 3.043 124.286 121.223 0.034 0.000 2.371 151 L HA 0.414 4.755 4.340 0.002 0.000 0.272 151 L C -1.351 175.533 176.870 0.023 0.000 1.124 151 L CA -1.952 52.906 54.840 0.030 0.000 0.816 151 L CB 0.950 43.032 42.059 0.038 0.000 1.129 151 L HN 0.030 nan 8.230 nan 0.000 0.448 152 P HA 0.135 nan 4.420 nan 0.000 0.274 152 P C -1.021 176.277 177.300 -0.004 0.000 1.237 152 P CA -0.297 62.801 63.100 -0.003 0.000 0.793 152 P CB 1.446 33.142 31.700 -0.007 0.000 0.977 153 V N 2.684 122.572 119.914 -0.042 0.000 2.448 153 V HA 0.426 4.547 4.120 0.002 0.000 0.295 153 V C 0.620 176.644 176.094 -0.117 0.000 1.025 153 V CA -0.659 61.607 62.300 -0.057 0.000 0.859 153 V CB 1.324 33.100 31.823 -0.079 0.000 0.988 153 V HN 0.535 nan 8.190 nan 0.000 0.431 154 R N 2.666 123.147 120.500 -0.033 0.000 2.393 154 R HA 0.665 5.007 4.340 0.002 0.000 0.310 154 R C 0.403 176.683 176.300 -0.032 0.000 0.968 154 R CA -0.231 55.868 56.100 -0.002 0.000 0.867 154 R CB 1.593 31.982 30.300 0.148 0.000 1.124 154 R HN 0.908 nan 8.270 nan 0.000 0.450 155 G N 0.945 109.715 108.800 -0.051 0.000 2.563 155 G HA2 0.076 4.037 3.960 0.002 0.000 0.283 155 G HA3 0.076 4.037 3.960 0.002 0.000 0.283 155 G C 0.988 175.923 174.900 0.058 0.000 1.309 155 G CA -0.318 44.808 45.100 0.043 0.000 1.022 155 G HN 0.964 nan 8.290 nan 0.000 0.501 156 C N -1.251 118.091 119.300 0.070 0.000 2.472 156 C HA 0.076 4.537 4.460 0.002 0.000 0.278 156 C C 1.646 176.718 174.990 0.137 0.000 1.447 156 C CA 0.719 59.810 59.018 0.122 0.000 1.773 156 C CB -1.010 26.776 27.740 0.077 0.000 1.793 156 C HN 0.619 nan 8.230 nan 0.000 0.544 157 D N 0.522 120.985 120.400 0.105 0.000 2.340 157 D HA 0.070 4.712 4.640 0.002 0.000 0.220 157 D C 1.162 177.507 176.300 0.074 0.000 1.039 157 D CA -0.054 53.993 54.000 0.079 0.000 0.866 157 D CB -0.732 40.106 40.800 0.064 0.000 0.913 157 D HN 0.610 nan 8.370 nan 0.000 0.523 158 L N -1.384 119.902 121.223 0.104 0.000 4.291 158 L HA -0.187 4.154 4.340 0.002 0.000 0.413 158 L C -0.498 176.400 176.870 0.046 0.000 1.162 158 L CA 0.687 55.580 54.840 0.088 0.000 0.961 158 L CB -1.375 40.719 42.059 0.058 0.000 2.095 158 L HN 0.150 nan 8.230 nan 0.000 0.838 159 E N 0.586 120.802 120.200 0.028 0.000 2.212 159 E HA 0.501 4.852 4.350 0.002 0.000 0.270 159 E C 0.241 176.812 176.600 -0.048 0.000 0.956 159 E CA -0.900 55.496 56.400 -0.006 0.000 0.825 159 E CB 1.857 31.552 29.700 -0.008 0.000 1.167 159 E HN -0.025 nan 8.360 nan 0.000 0.400 160 I N 2.132 122.665 120.570 -0.062 0.000 2.505 160 I HA 0.011 4.182 4.170 0.002 0.000 0.287 160 I C 1.197 177.204 176.117 -0.183 0.000 1.104 160 I CA 0.282 61.520 61.300 -0.103 0.000 1.387 160 I CB 0.210 38.169 38.000 -0.068 0.000 1.404 160 I HN 0.568 nan 8.210 nan 0.000 0.528 161 A N 5.164 127.780 122.820 -0.340 0.000 2.030 161 A HA 0.527 4.849 4.320 0.002 0.000 0.215 161 A C 1.112 178.467 177.584 -0.382 0.000 1.164 161 A CA 0.959 52.660 52.037 -0.560 0.000 0.697 161 A CB 0.111 18.217 19.000 -1.491 0.000 0.827 161 A HN 0.860 nan 8.150 nan 0.000 0.457 162 G N -0.740 107.905 108.800 -0.258 0.000 2.399 162 G HA2 0.428 4.389 3.960 0.002 0.000 0.256 162 G HA3 0.428 4.389 3.960 0.002 0.000 0.256 162 G C -1.496 173.358 174.900 -0.077 0.000 1.236 162 G CA -0.180 44.840 45.100 -0.133 0.000 0.914 162 G HN 0.691 nan 8.290 nan 0.000 0.482 163 K N -0.920 119.462 120.400 -0.031 0.000 2.502 163 K HA 0.741 5.063 4.320 0.002 0.000 0.257 163 K C -1.178 175.437 176.600 0.026 0.000 0.938 163 K CA -0.927 55.359 56.287 -0.003 0.000 0.819 163 K CB 2.664 35.165 32.500 0.002 0.000 1.333 163 K HN 0.421 nan 8.250 nan 0.000 0.434 164 V N 2.691 122.629 119.914 0.040 0.000 2.455 164 V HA 0.047 4.169 4.120 0.002 0.000 0.273 164 V C 0.915 177.048 176.094 0.065 0.000 1.045 164 V CA -0.307 62.031 62.300 0.065 0.000 0.976 164 V CB 0.978 32.845 31.823 0.073 0.000 0.993 164 V HN 0.751 nan 8.190 nan 0.000 0.475 165 V N -0.126 119.837 119.914 0.081 0.000 3.528 165 V HA 0.549 4.670 4.120 0.002 0.000 0.294 165 V C 0.098 176.253 176.094 0.101 0.000 1.404 165 V CA 0.221 62.568 62.300 0.078 0.000 1.065 165 V CB 0.234 32.100 31.823 0.071 0.000 0.904 165 V HN 0.819 nan 8.190 nan 0.000 0.435 166 D N -0.935 119.546 120.400 0.135 0.000 2.997 166 D HA 0.387 5.028 4.640 0.002 0.000 0.276 166 D C -1.636 174.799 176.300 0.225 0.000 1.141 166 D CA -0.400 53.692 54.000 0.155 0.000 0.727 166 D CB 1.561 42.452 40.800 0.152 0.000 1.306 166 D HN 0.135 nan 8.370 nan 0.000 0.439 167 I N 1.259 121.944 120.570 0.192 0.000 2.404 167 I HA 0.385 4.556 4.170 0.002 0.000 0.293 167 I C -0.541 175.737 176.117 0.268 0.000 0.992 167 I CA -0.719 60.717 61.300 0.228 0.000 1.149 167 I CB 1.335 39.415 38.000 0.133 0.000 1.315 167 I HN 0.201 nan 8.210 nan 0.000 0.446 168 W N 5.974 127.326 121.300 0.087 0.000 2.316 168 W HA 0.484 5.145 4.660 0.002 0.000 0.308 168 W C -0.383 176.168 176.519 0.055 0.000 1.106 168 W CA -0.420 56.977 57.345 0.087 0.000 1.262 168 W CB 1.132 30.706 29.460 0.189 0.000 1.233 168 W HN 0.040 nan 8.180 nan 0.000 0.447 169 V N 4.180 124.119 119.914 0.042 0.000 2.532 169 V HA 0.150 4.272 4.120 0.002 0.000 0.295 169 V C -0.075 175.962 176.094 -0.095 0.000 1.041 169 V CA -0.788 61.472 62.300 -0.067 0.000 0.926 169 V CB 1.746 33.408 31.823 -0.269 0.000 0.992 169 V HN 0.298 nan 8.190 nan 0.000 0.457 170 D N 3.680 124.047 120.400 -0.054 0.000 2.380 170 D HA 0.263 4.904 4.640 0.002 0.000 0.230 170 D C 1.047 177.293 176.300 -0.089 0.000 1.154 170 D CA -0.075 53.906 54.000 -0.031 0.000 0.859 170 D CB 1.098 41.905 40.800 0.011 0.000 1.045 170 D HN 0.428 nan 8.370 nan 0.000 0.495 171 I N 5.261 125.739 120.570 -0.153 0.000 2.142 171 I HA -0.169 4.002 4.170 0.002 0.000 0.240 171 I C -0.489 175.697 176.117 0.115 0.000 1.078 171 I CA 0.804 62.011 61.300 -0.155 0.000 1.343 171 I CB -1.165 36.746 38.000 -0.148 0.000 1.046 171 I HN 0.419 nan 8.210 nan 0.000 0.405 172 P HA -0.164 nan 4.420 nan 0.000 0.214 172 P C 1.202 178.568 177.300 0.110 0.000 1.162 172 P CA 1.583 64.755 63.100 0.120 0.000 0.874 172 P CB -0.147 31.602 31.700 0.082 0.000 0.784 173 E N -0.653 119.593 120.200 0.077 0.000 2.472 173 E HA -0.124 4.227 4.350 0.002 0.000 0.200 173 E C 0.439 177.094 176.600 0.092 0.000 1.046 173 E CA -0.005 56.434 56.400 0.065 0.000 0.871 173 E CB -0.561 29.162 29.700 0.038 0.000 0.806 173 E HN 0.206 nan 8.360 nan 0.000 0.533 174 Q N 0.706 120.597 119.800 0.151 0.000 2.437 174 Q HA -0.224 4.117 4.340 0.002 0.000 0.354 174 Q C -0.899 175.199 176.000 0.163 0.000 1.402 174 Q CA 0.612 56.567 55.803 0.254 0.000 1.020 174 Q CB -0.742 28.126 28.738 0.217 0.000 1.220 174 Q HN 0.277 nan 8.270 nan 0.000 0.368 175 M N 0.081 119.746 119.600 0.108 0.000 2.644 175 M HA 0.730 5.211 4.480 0.002 0.000 0.273 175 M C -1.695 174.629 176.300 0.039 0.000 1.253 175 M CA -0.111 55.226 55.300 0.062 0.000 0.852 175 M CB 1.767 34.386 32.600 0.031 0.000 1.708 175 M HN 0.198 nan 8.290 nan 0.000 0.471 176 A N 2.570 125.408 122.820 0.030 0.000 2.320 176 A HA 0.538 4.859 4.320 0.002 0.000 0.287 176 A C 0.306 177.880 177.584 -0.018 0.000 1.181 176 A CA -0.382 51.674 52.037 0.032 0.000 0.831 176 A CB 0.434 19.459 19.000 0.042 0.000 1.102 176 A HN 0.994 nan 8.150 nan 0.000 0.513 177 R N 1.147 121.637 120.500 -0.017 0.000 2.164 177 R HA 0.279 4.620 4.340 0.002 0.000 0.198 177 R C -0.730 175.285 176.300 -0.475 0.000 1.028 177 R CA 0.771 56.721 56.100 -0.251 0.000 1.083 177 R CB 0.290 30.441 30.300 -0.249 0.000 1.026 177 R HN 0.699 nan 8.270 nan 0.000 0.514 178 F N -0.048 119.954 119.950 0.087 0.000 2.620 178 F HA 0.484 5.013 4.527 0.003 0.000 0.320 178 F C -0.428 175.417 175.800 0.075 0.000 1.069 178 F CA -0.978 57.035 58.000 0.021 0.000 0.953 178 F CB 1.449 40.375 39.000 -0.124 0.000 1.322 178 F HN -0.286 nan 8.300 nan 0.000 0.479 179 L N 1.267 122.638 121.223 0.246 0.000 2.341 179 L HA 0.409 4.750 4.340 0.002 0.000 0.278 179 L C -0.501 176.445 176.870 0.126 0.000 1.005 179 L CA -0.610 54.342 54.840 0.187 0.000 0.818 179 L CB 1.915 44.056 42.059 0.137 0.000 1.259 179 L HN 0.634 nan 8.230 nan 0.000 0.418 180 E N 2.693 122.989 120.200 0.160 0.000 2.105 180 E HA 0.306 4.658 4.350 0.002 0.000 0.285 180 E C -1.266 175.386 176.600 0.087 0.000 1.055 180 E CA -0.483 55.966 56.400 0.082 0.000 0.843 180 E CB 1.348 31.192 29.700 0.241 0.000 1.067 180 E HN 0.266 nan 8.360 nan 0.000 0.398 181 V N 5.068 125.018 119.914 0.061 0.000 2.370 181 V HA 0.168 4.289 4.120 0.002 0.000 0.283 181 V C 0.103 176.229 176.094 0.054 0.000 1.023 181 V CA -0.590 61.756 62.300 0.077 0.000 0.857 181 V CB 1.398 33.305 31.823 0.140 0.000 0.985 181 V HN 0.678 nan 8.190 nan 0.000 0.443 182 E N 4.869 125.091 120.200 0.037 0.000 2.259 182 E HA 0.496 4.847 4.350 0.002 0.000 0.281 182 E C -0.855 175.748 176.600 0.006 0.000 1.027 182 E CA -0.488 55.925 56.400 0.022 0.000 0.838 182 E CB 0.963 30.675 29.700 0.021 0.000 1.066 182 E HN 0.584 nan 8.360 nan 0.000 0.401 183 L N 3.683 124.910 121.223 0.006 0.000 2.472 183 L HA 0.258 4.599 4.340 0.002 0.000 0.256 183 L C 1.633 178.496 176.870 -0.012 0.000 1.111 183 L CA -1.179 53.657 54.840 -0.006 0.000 0.800 183 L CB 0.339 42.407 42.059 0.015 0.000 1.286 183 L HN 0.509 nan 8.230 nan 0.000 0.479 184 K N 1.123 121.513 120.400 -0.018 0.000 2.044 184 K HA -0.191 4.130 4.320 0.002 0.000 0.210 184 K C 1.362 177.957 176.600 -0.008 0.000 1.049 184 K CA 1.774 58.052 56.287 -0.015 0.000 0.927 184 K CB -0.643 31.848 32.500 -0.015 0.000 0.713 184 K HN 0.780 nan 8.250 nan 0.000 0.443 185 D N -0.585 119.811 120.400 -0.006 0.000 2.384 185 D HA -0.088 4.553 4.640 0.002 0.000 0.222 185 D C 1.226 177.523 176.300 -0.005 0.000 0.976 185 D CA 1.263 55.259 54.000 -0.005 0.000 0.915 185 D CB -0.160 40.637 40.800 -0.006 0.000 0.896 185 D HN 0.358 nan 8.370 nan 0.000 0.523 186 G N -0.070 108.728 108.800 -0.004 0.000 2.194 186 G HA2 -0.278 3.683 3.960 0.002 0.000 0.236 186 G HA3 -0.278 3.683 3.960 0.002 0.000 0.236 186 G C 0.417 175.317 174.900 -0.000 0.000 0.987 186 G CA 0.512 45.612 45.100 -0.001 0.000 0.635 186 G HN 0.853 nan 8.290 nan 0.000 0.520 187 S N -0.105 115.593 115.700 -0.004 0.000 2.707 187 S HA 0.821 5.292 4.470 0.002 0.000 0.276 187 S C 0.243 174.840 174.600 -0.005 0.000 1.179 187 S CA 0.721 58.916 58.200 -0.008 0.000 0.992 187 S CB 2.002 65.190 63.200 -0.020 0.000 1.030 187 S HN 1.656 nan 8.310 nan 0.000 0.554 188 T N -1.201 113.345 114.554 -0.013 0.000 2.926 188 T HA 0.806 5.157 4.350 0.002 0.000 0.289 188 T C -0.826 173.838 174.700 -0.060 0.000 1.054 188 T CA -1.072 61.019 62.100 -0.014 0.000 1.015 188 T CB 1.287 70.159 68.868 0.006 0.000 1.167 188 T HN 0.648 nan 8.240 nan 0.000 0.526 189 R N 0.346 120.805 120.500 -0.067 0.000 2.808 189 R HA 0.550 4.891 4.340 0.002 0.000 0.272 189 R C -1.136 175.045 176.300 -0.198 0.000 0.995 189 R CA -0.911 55.106 56.100 -0.137 0.000 0.917 189 R CB 1.812 32.068 30.300 -0.073 0.000 1.217 189 R HN 0.700 nan 8.270 nan 0.000 0.471 190 L N 2.470 123.495 121.223 -0.330 0.000 2.295 190 L HA 0.467 4.808 4.340 0.002 0.000 0.285 190 L C -0.413 176.369 176.870 -0.146 0.000 1.035 190 L CA -0.845 53.746 54.840 -0.414 0.000 0.806 190 L CB 1.059 42.558 42.059 -0.933 0.000 1.214 190 L HN 0.131 nan 8.230 nan 0.000 0.426 191 L N 4.759 126.009 121.223 0.045 0.000 2.313 191 L HA 0.480 4.821 4.340 0.002 0.000 0.283 191 L C -2.258 174.764 176.870 0.252 0.000 1.013 191 L CA -1.794 53.118 54.840 0.120 0.000 0.816 191 L CB 1.910 44.027 42.059 0.096 0.000 1.236 191 L HN 0.229 nan 8.230 nan 0.000 0.419 192 P HA 0.057 nan 4.420 nan 0.000 0.264 192 P C 0.738 177.998 177.300 -0.067 0.000 1.193 192 P CA -0.111 62.975 63.100 -0.023 0.000 0.763 192 P CB 0.614 32.303 31.700 -0.018 0.000 0.810 193 M N 3.665 123.166 119.600 -0.165 0.000 2.149 193 M HA -0.208 4.273 4.480 0.002 0.000 0.261 193 M C 1.459 177.727 176.300 -0.053 0.000 1.064 193 M CA 1.825 57.077 55.300 -0.080 0.000 1.102 193 M CB -0.685 31.852 32.600 -0.104 0.000 1.369 193 M HN 0.303 nan 8.290 nan 0.000 0.408 194 Q N -1.548 118.207 119.800 -0.076 0.000 2.322 194 Q HA 0.021 4.362 4.340 0.002 0.000 0.203 194 Q C 0.585 176.570 176.000 -0.026 0.000 0.923 194 Q CA 0.420 56.197 55.803 -0.044 0.000 0.949 194 Q CB -0.209 28.498 28.738 -0.052 0.000 1.039 194 Q HN 0.447 nan 8.270 nan 0.000 0.496 195 M N 0.851 120.438 119.600 -0.021 0.000 2.347 195 M HA 0.206 4.687 4.480 0.002 0.000 0.302 195 M C 0.234 176.536 176.300 0.002 0.000 1.051 195 M CA -0.240 55.053 55.300 -0.013 0.000 0.988 195 M CB 0.939 33.528 32.600 -0.020 0.000 1.475 195 M HN 0.075 nan 8.290 nan 0.000 0.530 196 V N -0.783 119.141 119.914 0.017 0.000 2.960 196 V HA 0.845 4.967 4.120 0.002 0.000 0.315 196 V C -0.776 175.350 176.094 0.053 0.000 1.087 196 V CA -0.996 61.328 62.300 0.040 0.000 0.982 196 V CB 2.604 34.462 31.823 0.058 0.000 1.039 196 V HN 0.202 nan 8.190 nan 0.000 0.437 197 K N 2.539 122.988 120.400 0.082 0.000 2.483 197 K HA 0.628 4.950 4.320 0.002 0.000 0.256 197 K C -1.350 175.304 176.600 0.090 0.000 0.961 197 K CA -0.491 55.850 56.287 0.090 0.000 0.873 197 K CB 1.397 33.976 32.500 0.131 0.000 1.107 197 K HN 0.722 nan 8.250 nan 0.000 0.432 198 V N 6.088 126.041 119.914 0.065 0.000 2.389 198 V HA 0.227 4.349 4.120 0.002 0.000 0.264 198 V C 0.059 176.183 176.094 0.051 0.000 1.049 198 V CA -0.247 62.089 62.300 0.059 0.000 0.932 198 V CB 0.518 32.370 31.823 0.049 0.000 1.011 198 V HN 0.769 nan 8.190 nan 0.000 0.475 199 Q N 2.500 122.332 119.800 0.052 0.000 2.252 199 Q HA 0.355 4.696 4.340 0.002 0.000 0.256 199 Q C 1.256 177.275 176.000 0.032 0.000 1.020 199 Q CA -0.213 55.612 55.803 0.038 0.000 0.913 199 Q CB 1.305 30.064 28.738 0.035 0.000 1.286 199 Q HN 0.741 nan 8.270 nan 0.000 0.480 200 S N 0.056 115.770 115.700 0.023 0.000 2.474 200 S HA -0.121 4.350 4.470 0.002 0.000 0.235 200 S C 0.827 175.439 174.600 0.021 0.000 0.997 200 S CA 1.483 59.696 58.200 0.021 0.000 0.949 200 S CB -0.216 62.993 63.200 0.015 0.000 0.766 200 S HN 0.762 nan 8.310 nan 0.000 0.517 201 N N 0.138 118.851 118.700 0.021 0.000 2.082 201 N HA 0.261 5.003 4.740 0.002 0.000 0.228 201 N C 0.010 175.535 175.510 0.025 0.000 1.341 201 N CA -0.433 52.629 53.050 0.020 0.000 0.873 201 N CB 0.432 38.927 38.487 0.013 0.000 1.137 201 N HN 0.307 nan 8.380 nan 0.000 0.505 202 R N -0.543 119.978 120.500 0.035 0.000 2.733 202 R HA 0.500 4.842 4.340 0.002 0.000 0.272 202 R C -1.820 174.520 176.300 0.066 0.000 1.029 202 R CA -0.959 55.170 56.100 0.048 0.000 0.888 202 R CB 2.452 32.787 30.300 0.059 0.000 1.251 202 R HN -0.047 nan 8.270 nan 0.000 0.464 203 V N 0.602 120.564 119.914 0.080 0.000 2.409 203 V HA 0.459 4.581 4.120 0.002 0.000 0.290 203 V C -1.314 174.857 176.094 0.129 0.000 1.017 203 V CA -0.476 61.881 62.300 0.095 0.000 0.841 203 V CB 1.227 33.097 31.823 0.079 0.000 1.003 203 V HN 0.786 nan 8.190 nan 0.000 0.426 204 H N 4.594 123.694 119.070 0.051 0.000 2.473 204 H HA 0.724 5.281 4.556 0.002 0.000 0.327 204 H C -0.824 174.557 175.328 0.090 0.000 1.105 204 H CA -0.258 55.826 56.048 0.060 0.000 1.280 204 H CB 1.957 31.744 29.762 0.042 0.000 1.450 204 H HN 0.625 nan 8.280 nan 0.000 0.492 205 V N 6.349 126.004 119.914 -0.432 0.000 2.284 205 V HA 0.047 4.168 4.120 0.002 0.000 0.274 205 V C 0.960 176.831 176.094 -0.372 0.000 1.023 205 V CA -0.650 61.522 62.300 -0.214 0.000 0.808 205 V CB 0.651 32.554 31.823 0.133 0.000 1.035 205 V HN 0.881 nan 8.190 nan 0.000 0.445 206 N N 4.789 123.322 118.700 -0.277 0.000 2.188 206 N HA -0.130 4.611 4.740 0.002 0.000 0.184 206 N C 1.864 177.349 175.510 -0.041 0.000 1.018 206 N CA 1.803 54.796 53.050 -0.095 0.000 0.858 206 N CB 0.180 38.706 38.487 0.065 0.000 0.989 206 N HN 0.692 nan 8.380 nan 0.000 0.426 207 A N -0.515 122.272 122.820 -0.054 0.000 1.972 207 A HA 0.068 4.390 4.320 0.002 0.000 0.219 207 A C 0.353 177.895 177.584 -0.071 0.000 1.169 207 A CA 0.839 52.839 52.037 -0.061 0.000 0.635 207 A CB -0.165 18.788 19.000 -0.078 0.000 0.810 207 A HN 0.260 nan 8.150 nan 0.000 0.446 208 L N -0.884 120.302 121.223 -0.063 0.000 2.323 208 L HA 0.482 4.823 4.340 0.002 0.000 0.265 208 L C 0.402 177.361 176.870 0.149 0.000 1.012 208 L CA -0.368 54.453 54.840 -0.031 0.000 0.820 208 L CB 1.851 43.756 42.059 -0.256 0.000 1.334 208 L HN 0.223 nan 8.230 nan 0.000 0.427 209 S N -1.067 114.737 115.700 0.174 0.000 2.608 209 S HA 0.353 4.825 4.470 0.002 0.000 0.291 209 S C 1.147 175.939 174.600 0.320 0.000 1.146 209 S CA 0.070 58.389 58.200 0.198 0.000 1.043 209 S CB 1.301 64.571 63.200 0.116 0.000 1.037 209 S HN 0.690 nan 8.310 nan 0.000 0.520 210 S N 1.020 116.830 115.700 0.183 0.000 2.400 210 S HA -0.291 4.180 4.470 0.002 0.000 0.234 210 S C 1.296 176.006 174.600 0.183 0.000 1.049 210 S CA 1.749 59.992 58.200 0.070 0.000 1.039 210 S CB -1.130 62.039 63.200 -0.053 0.000 0.856 210 S HN 0.913 nan 8.310 nan 0.000 0.465 211 D N 0.692 121.186 120.400 0.157 0.000 2.348 211 D HA -0.035 4.606 4.640 0.002 0.000 0.216 211 D C 1.598 178.005 176.300 0.178 0.000 0.970 211 D CA 0.388 54.469 54.000 0.135 0.000 0.889 211 D CB -0.180 40.674 40.800 0.089 0.000 0.912 211 D HN 0.378 nan 8.370 nan 0.000 0.524 212 L N -0.417 120.954 121.223 0.245 0.000 2.529 212 L HA 0.140 4.481 4.340 0.002 0.000 0.223 212 L C 1.762 178.782 176.870 0.249 0.000 1.113 212 L CA 0.200 55.174 54.840 0.224 0.000 0.861 212 L CB -0.879 41.257 42.059 0.128 0.000 1.012 212 L HN -0.114 nan 8.230 nan 0.000 0.461 213 F N 1.004 121.008 119.950 0.091 0.000 2.102 213 F HA -0.164 4.364 4.527 0.002 0.000 0.298 213 F C 2.601 178.397 175.800 -0.007 0.000 1.105 213 F CA 1.397 59.429 58.000 0.054 0.000 1.239 213 F CB -0.807 38.205 39.000 0.020 0.000 0.991 213 F HN 0.098 nan 8.300 nan 0.000 0.474 214 A N 0.030 122.953 122.820 0.172 0.000 2.024 214 A HA -0.090 4.231 4.320 0.002 0.000 0.220 214 A C 2.498 180.054 177.584 -0.048 0.000 1.164 214 A CA 1.687 53.753 52.037 0.048 0.000 0.643 214 A CB -1.569 17.458 19.000 0.044 0.000 0.806 214 A HN 0.418 nan 8.150 nan 0.000 0.451 215 G N -0.408 108.371 108.800 -0.036 0.000 2.534 215 G HA2 0.132 4.094 3.960 0.002 0.000 0.217 215 G HA3 0.132 4.094 3.960 0.002 0.000 0.217 215 G C 0.687 175.158 174.900 -0.715 0.000 1.128 215 G CA 0.043 45.043 45.100 -0.167 0.000 0.784 215 G HN 0.499 nan 8.290 nan 0.000 0.542 216 I N 2.085 122.215 120.570 -0.733 0.000 2.826 216 I HA 0.037 4.209 4.170 0.002 0.000 0.295 216 I C -1.899 173.826 176.117 -0.653 0.000 1.213 216 I CA -1.424 59.298 61.300 -0.964 0.000 1.436 216 I CB 0.642 38.394 38.000 -0.414 0.000 1.348 216 I HN -0.045 nan 8.210 nan 0.000 0.570 217 P HA -0.004 nan 4.420 nan 0.000 0.266 217 P C -0.250 176.847 177.300 -0.338 0.000 1.193 217 P CA 0.034 62.879 63.100 -0.424 0.000 0.770 217 P CB 0.428 31.888 31.700 -0.401 0.000 0.836 218 T N -0.045 114.343 114.554 -0.276 0.000 2.897 218 T HA 0.689 5.040 4.350 0.002 0.000 0.278 218 T C 0.327 174.887 174.700 -0.233 0.000 0.981 218 T CA -0.932 61.026 62.100 -0.237 0.000 0.973 218 T CB 0.615 69.377 68.868 -0.177 0.000 1.092 218 T HN 0.347 nan 8.240 nan 0.000 0.543 219 I N -0.557 119.885 120.570 -0.214 0.000 2.377 219 I HA 0.474 4.646 4.170 0.002 0.000 0.293 219 I C 1.247 177.294 176.117 -0.118 0.000 0.987 219 I CA -1.261 59.927 61.300 -0.187 0.000 1.185 219 I CB 1.876 39.742 38.000 -0.224 0.000 1.341 219 I HN 0.891 nan 8.210 nan 0.000 0.455 220 K N 3.442 123.784 120.400 -0.096 0.000 2.097 220 K HA -0.035 4.286 4.320 0.002 0.000 0.206 220 K C 0.790 177.367 176.600 -0.038 0.000 1.049 220 K CA 0.954 57.202 56.287 -0.065 0.000 0.933 220 K CB -0.066 32.399 32.500 -0.058 0.000 0.717 220 K HN 0.587 nan 8.250 nan 0.000 0.442 221 S N 1.253 116.940 115.700 -0.023 0.000 2.482 221 S HA 0.307 4.778 4.470 0.002 0.000 0.303 221 S C -2.132 172.495 174.600 0.046 0.000 1.091 221 S CA -1.990 56.214 58.200 0.007 0.000 1.057 221 S CB 1.725 64.933 63.200 0.013 0.000 1.031 221 S HN 0.083 nan 8.310 nan 0.000 0.485 222 P HA 0.073 nan 4.420 nan 0.000 0.245 222 P C 0.794 178.205 177.300 0.184 0.000 1.212 222 P CA 0.549 63.720 63.100 0.117 0.000 0.774 222 P CB -0.215 31.525 31.700 0.067 0.000 0.999 223 T N -3.501 111.122 114.554 0.114 0.000 3.044 223 T HA 0.211 4.562 4.350 0.002 0.000 0.260 223 T C 0.371 175.073 174.700 0.004 0.000 1.019 223 T CA -0.293 61.808 62.100 0.001 0.000 0.921 223 T CB -0.034 68.803 68.868 -0.051 0.000 1.053 223 T HN 0.327 nan 8.240 nan 0.000 0.533 224 E N 0.122 120.456 120.200 0.222 0.000 2.437 224 E HA 0.611 4.962 4.350 0.002 0.000 0.280 224 E C -1.742 175.025 176.600 0.280 0.000 1.044 224 E CA -1.397 55.155 56.400 0.254 0.000 0.826 224 E CB 1.978 31.729 29.700 0.085 0.000 1.358 224 E HN 0.088 nan 8.360 nan 0.000 0.459 225 V N -0.977 119.056 119.914 0.198 0.000 2.709 225 V HA 0.654 4.775 4.120 0.002 0.000 0.308 225 V C 0.028 176.124 176.094 0.004 0.000 1.062 225 V CA -0.567 61.729 62.300 -0.007 0.000 0.901 225 V CB 1.077 32.797 31.823 -0.171 0.000 1.003 225 V HN 0.914 nan 8.190 nan 0.000 0.425 226 T N 0.706 115.237 114.554 -0.038 0.000 2.918 226 T HA 0.600 4.951 4.350 0.002 0.000 0.283 226 T C 1.086 175.776 174.700 -0.017 0.000 1.001 226 T CA -0.649 61.440 62.100 -0.019 0.000 1.041 226 T CB 1.418 70.267 68.868 -0.031 0.000 1.028 226 T HN 0.496 nan 8.240 nan 0.000 0.511 227 L N 0.830 122.058 121.223 0.008 0.000 2.079 227 L HA -0.061 4.280 4.340 0.002 0.000 0.210 227 L C 2.527 179.404 176.870 0.011 0.000 1.081 227 L CA 0.960 55.814 54.840 0.024 0.000 0.752 227 L CB -0.772 41.307 42.059 0.033 0.000 0.896 227 L HN 0.612 nan 8.230 nan 0.000 0.433 228 L N 0.119 121.337 121.223 -0.008 0.000 2.017 228 L HA -0.226 4.116 4.340 0.002 0.000 0.208 228 L C 2.427 179.226 176.870 -0.119 0.000 1.073 228 L CA 1.845 56.666 54.840 -0.032 0.000 0.745 228 L CB -0.444 41.588 42.059 -0.045 0.000 0.894 228 L HN 0.222 nan 8.230 nan 0.000 0.432 229 E N -0.715 119.400 120.200 -0.141 0.000 2.106 229 E HA -0.222 4.129 4.350 0.002 0.000 0.192 229 E C 2.041 178.532 176.600 -0.181 0.000 0.984 229 E CA 1.291 57.567 56.400 -0.206 0.000 0.806 229 E CB -0.161 29.411 29.700 -0.213 0.000 0.750 229 E HN 0.621 nan 8.360 nan 0.000 0.458 230 E N 0.800 120.940 120.200 -0.099 0.000 2.077 230 E HA -0.201 4.150 4.350 0.002 0.000 0.193 230 E C 1.564 178.187 176.600 0.039 0.000 0.989 230 E CA 1.162 57.560 56.400 -0.002 0.000 0.800 230 E CB -0.009 29.766 29.700 0.125 0.000 0.746 230 E HN 0.162 nan 8.360 nan 0.000 0.452 231 D N 0.330 120.749 120.400 0.031 0.000 2.144 231 D HA -0.101 4.540 4.640 0.002 0.000 0.200 231 D C 1.702 178.044 176.300 0.071 0.000 0.978 231 D CA 1.046 55.099 54.000 0.089 0.000 0.833 231 D CB 0.147 41.038 40.800 0.152 0.000 0.961 231 D HN 0.021 nan 8.370 nan 0.000 0.470 232 K N -0.125 120.207 120.400 -0.112 0.000 2.057 232 K HA -0.039 4.282 4.320 0.002 0.000 0.206 232 K C 2.213 178.757 176.600 -0.094 0.000 1.050 232 K CA 0.689 56.814 56.287 -0.270 0.000 0.935 232 K CB -0.013 32.125 32.500 -0.604 0.000 0.715 232 K HN 0.201 nan 8.250 nan 0.000 0.439 233 I N 0.897 121.401 120.570 -0.111 0.000 2.142 233 I HA -0.358 3.814 4.170 0.002 0.000 0.240 233 I C 2.493 178.652 176.117 0.071 0.000 1.078 233 I CA 1.068 62.328 61.300 -0.066 0.000 1.343 233 I CB -0.397 37.518 38.000 -0.142 0.000 1.046 233 I HN 0.246 nan 8.210 nan 0.000 0.405 234 C N 0.849 120.207 119.300 0.096 0.000 2.429 234 C HA -0.087 4.374 4.460 0.002 0.000 0.277 234 C C 2.975 178.028 174.990 0.105 0.000 1.262 234 C CA 1.031 60.115 59.018 0.110 0.000 1.733 234 C CB -1.722 26.082 27.740 0.108 0.000 2.010 234 C HN 0.689 nan 8.230 nan 0.000 0.483 235 G N -1.273 107.609 108.800 0.137 0.000 2.421 235 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 235 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 235 G C 1.396 176.388 174.900 0.154 0.000 1.171 235 G CA 1.012 46.208 45.100 0.160 0.000 0.775 235 G HN 0.575 nan 8.290 nan 0.000 0.543 236 Y N 1.249 121.577 120.300 0.046 0.000 2.097 236 Y HA -0.191 4.360 4.550 0.002 0.000 0.282 236 Y C 2.879 178.772 175.900 -0.012 0.000 1.152 236 Y CA 1.993 60.103 58.100 0.016 0.000 1.136 236 Y CB -0.339 38.094 38.460 -0.046 0.000 0.975 236 Y HN 0.038 nan 8.280 nan 0.000 0.498 237 V N 0.335 120.304 119.914 0.093 0.000 2.407 237 V HA -0.312 3.810 4.120 0.002 0.000 0.248 237 V C 2.623 178.670 176.094 -0.079 0.000 1.055 237 V CA 1.734 64.016 62.300 -0.031 0.000 1.049 237 V CB -1.557 30.270 31.823 0.008 0.000 0.662 237 V HN 0.582 nan 8.190 nan 0.000 0.455 238 A N 0.700 123.501 122.820 -0.031 0.000 1.898 238 A HA -0.038 4.283 4.320 0.002 0.000 0.216 238 A C 2.385 179.933 177.584 -0.060 0.000 1.181 238 A CA 1.624 53.639 52.037 -0.036 0.000 0.620 238 A CB -1.189 17.807 19.000 -0.008 0.000 0.819 238 A HN 0.536 nan 8.150 nan 0.000 0.442 239 G N -0.687 108.085 108.800 -0.046 0.000 2.527 239 G HA2 0.051 4.012 3.960 0.002 0.000 0.219 239 G HA3 0.051 4.012 3.960 0.002 0.000 0.219 239 G C 1.252 176.127 174.900 -0.042 0.000 1.117 239 G CA 1.093 46.190 45.100 -0.006 0.000 0.759 239 G HN 0.702 nan 8.290 nan 0.000 0.556 240 G N 0.434 109.158 108.800 -0.126 0.000 2.572 240 G HA2 0.012 3.973 3.960 0.002 0.000 0.216 240 G HA3 0.012 3.973 3.960 0.002 0.000 0.216 240 G C 1.640 176.486 174.900 -0.090 0.000 1.133 240 G CA 0.103 45.133 45.100 -0.118 0.000 0.791 240 G HN 0.439 nan 8.290 nan 0.000 0.538 241 L N -0.421 120.741 121.223 -0.102 0.000 2.131 241 L HA 0.008 4.350 4.340 0.002 0.000 0.210 241 L C 2.730 179.525 176.870 -0.126 0.000 1.092 241 L CA 1.389 56.174 54.840 -0.092 0.000 0.759 241 L CB -0.197 41.812 42.059 -0.084 0.000 0.903 241 L HN 0.364 nan 8.230 nan 0.000 0.435 242 M N -1.798 117.667 119.600 -0.224 0.000 2.556 242 M HA -0.078 4.403 4.480 0.002 0.000 0.259 242 M C 1.748 177.868 176.300 -0.301 0.000 1.175 242 M CA 1.165 56.262 55.300 -0.338 0.000 1.202 242 M CB 0.131 32.376 32.600 -0.591 0.000 1.298 242 M HN -0.017 nan 8.290 nan 0.000 0.492 243 Y N 0.200 120.465 120.300 -0.058 0.000 2.578 243 Y HA 0.285 4.837 4.550 0.002 0.000 0.297 243 Y C 1.661 177.529 175.900 -0.055 0.000 1.176 243 Y CA 0.554 58.620 58.100 -0.057 0.000 1.315 243 Y CB -0.537 37.876 38.460 -0.078 0.000 1.031 243 Y HN 0.381 nan 8.280 nan 0.000 0.524 244 A N -1.092 121.760 122.820 0.053 0.000 2.589 244 A HA 0.638 4.959 4.320 0.002 0.000 0.283 244 A C 1.957 179.553 177.584 0.021 0.000 1.187 244 A CA 0.429 52.486 52.037 0.033 0.000 0.957 244 A CB -0.468 18.535 19.000 0.006 0.000 1.175 244 A HN 0.205 nan 8.150 nan 0.000 0.532 245 A N 1.455 124.280 122.820 0.009 0.000 1.972 245 A HA 0.008 4.329 4.320 0.002 0.000 0.219 245 A C 0.085 177.680 177.584 0.017 0.000 1.169 245 A CA 1.899 53.937 52.037 0.003 0.000 0.635 245 A CB -1.292 17.699 19.000 -0.016 0.000 0.810 245 A HN 0.425 nan 8.150 nan 0.000 0.446 246 P HA -0.118 nan 4.420 nan 0.000 0.217 246 P C 0.810 178.128 177.300 0.030 0.000 1.150 246 P CA 1.270 64.387 63.100 0.028 0.000 0.832 246 P CB -0.019 31.701 31.700 0.033 0.000 0.787 247 K N -0.968 119.453 120.400 0.035 0.000 2.458 247 K HA 0.065 4.386 4.320 0.002 0.000 0.194 247 K C 0.859 177.487 176.600 0.046 0.000 1.024 247 K CA -0.122 56.190 56.287 0.041 0.000 1.108 247 K CB 0.066 32.595 32.500 0.048 0.000 0.846 247 K HN 0.002 nan 8.250 nan 0.000 0.518 248 R N 2.451 122.976 120.500 0.041 0.000 2.296 248 R HA 0.083 4.424 4.340 0.002 0.000 0.327 248 R C -0.683 175.645 176.300 0.046 0.000 1.137 248 R CA -0.202 55.927 56.100 0.049 0.000 1.020 248 R CB 0.225 30.549 30.300 0.039 0.000 1.110 248 R HN -0.061 nan 8.270 nan 0.000 0.499 249 K N 1.618 122.050 120.400 0.053 0.000 2.336 249 K HA 0.003 4.324 4.320 0.002 0.000 0.262 249 K C 0.590 177.212 176.600 0.037 0.000 0.992 249 K CA 0.123 56.435 56.287 0.041 0.000 0.927 249 K CB 0.645 33.170 32.500 0.041 0.000 0.956 249 K HN 0.681 nan 8.250 nan 0.000 0.495 250 S N -0.004 115.709 115.700 0.023 0.000 2.606 250 S HA -0.021 4.450 4.470 0.002 0.000 0.257 250 S C 1.496 176.101 174.600 0.008 0.000 1.327 250 S CA -0.178 58.032 58.200 0.015 0.000 0.984 250 S CB 0.722 63.927 63.200 0.009 0.000 0.941 250 S HN 0.481 nan 8.310 nan 0.000 0.576 251 V N -0.064 119.851 119.914 0.002 0.000 2.427 251 V HA -0.087 4.034 4.120 0.002 0.000 0.248 251 V C 2.415 178.499 176.094 -0.016 0.000 1.051 251 V CA 1.649 63.943 62.300 -0.010 0.000 1.048 251 V CB -1.884 29.934 31.823 -0.007 0.000 0.666 251 V HN 1.003 nan 8.190 nan 0.000 0.456 252 V N -0.089 119.820 119.914 -0.009 0.000 2.427 252 V HA -0.004 4.117 4.120 0.002 0.000 0.248 252 V C 2.807 178.895 176.094 -0.011 0.000 1.051 252 V CA 1.960 64.255 62.300 -0.009 0.000 1.048 252 V CB -1.598 30.222 31.823 -0.005 0.000 0.666 252 V HN 0.596 nan 8.190 nan 0.000 0.456 253 A N 0.774 123.590 122.820 -0.006 0.000 1.933 253 A HA 0.061 4.382 4.320 0.002 0.000 0.218 253 A C 2.489 180.065 177.584 -0.014 0.000 1.175 253 A CA 2.412 54.446 52.037 -0.004 0.000 0.628 253 A CB -1.038 17.965 19.000 0.005 0.000 0.814 253 A HN 0.988 nan 8.150 nan 0.000 0.444 254 A N -0.531 122.273 122.820 -0.028 0.000 1.898 254 A HA -0.053 4.268 4.320 0.002 0.000 0.216 254 A C 2.229 179.780 177.584 -0.055 0.000 1.181 254 A CA 1.651 53.653 52.037 -0.059 0.000 0.620 254 A CB -0.522 18.414 19.000 -0.107 0.000 0.819 254 A HN 0.526 nan 8.150 nan 0.000 0.442 255 M N -1.022 118.553 119.600 -0.041 0.000 2.159 255 M HA -0.111 4.370 4.480 0.002 0.000 0.263 255 M C 1.692 177.978 176.300 -0.023 0.000 1.063 255 M CA 1.099 56.379 55.300 -0.032 0.000 1.110 255 M CB -0.426 32.160 32.600 -0.023 0.000 1.374 255 M HN 0.282 nan 8.290 nan 0.000 0.411 256 L N 0.009 121.222 121.223 -0.018 0.000 2.362 256 L HA -0.048 4.294 4.340 0.002 0.000 0.219 256 L C 2.097 178.960 176.870 -0.012 0.000 1.134 256 L CA 1.177 56.010 54.840 -0.012 0.000 0.807 256 L CB -0.860 41.194 42.059 -0.008 0.000 0.927 256 L HN 0.217 nan 8.230 nan 0.000 0.447 257 A N -1.118 121.692 122.820 -0.017 0.000 2.460 257 A HA 0.255 4.576 4.320 0.002 0.000 0.258 257 A C 0.349 177.923 177.584 -0.017 0.000 1.300 257 A CA -0.314 51.715 52.037 -0.014 0.000 0.913 257 A CB -0.418 18.575 19.000 -0.012 0.000 1.031 257 A HN 0.423 nan 8.150 nan 0.000 0.512 258 E N 0.000 120.189 120.200 -0.019 0.000 2.725 258 E HA 0.000 4.351 4.350 0.002 0.000 0.291 258 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 258 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440