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 2uwu_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 0.010 0.000 0.868 11 D CB 0.000 40.807 40.800 0.011 0.000 0.688 12 L N 0.908 122.144 121.223 0.021 0.000 2.131 12 L HA 0.162 4.502 4.340 -0.000 0.000 0.210 12 L C 2.341 179.235 176.870 0.039 0.000 1.092 12 L CA 2.869 57.726 54.840 0.028 0.000 0.759 12 L CB -1.125 40.946 42.059 0.019 0.000 0.903 12 L HN 0.619 nan 8.230 nan 0.000 0.435 13 A N -1.899 120.943 122.820 0.036 0.000 1.929 13 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 13 A C 2.394 180.022 177.584 0.074 0.000 1.176 13 A CA 1.654 53.718 52.037 0.045 0.000 0.628 13 A CB -0.746 18.274 19.000 0.034 0.000 0.816 13 A HN 0.477 nan 8.150 nan 0.000 0.444 14 S N -0.460 115.282 115.700 0.070 0.000 2.368 14 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 14 S C 1.895 176.574 174.600 0.133 0.000 1.030 14 S CA 1.459 59.713 58.200 0.090 0.000 0.999 14 S CB -0.410 62.817 63.200 0.046 0.000 0.844 14 S HN 0.554 nan 8.310 nan 0.000 0.459 15 L N 2.001 123.286 121.223 0.103 0.000 2.046 15 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 15 L C 2.295 179.285 176.870 0.200 0.000 1.077 15 L CA 1.964 56.889 54.840 0.142 0.000 0.747 15 L CB -1.030 41.081 42.059 0.087 0.000 0.896 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 A N -0.333 122.571 122.820 0.141 0.000 1.883 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 16 A C 2.305 180.005 177.584 0.192 0.000 1.186 16 A CA 2.244 54.359 52.037 0.130 0.000 0.624 16 A CB -1.024 18.018 19.000 0.070 0.000 0.822 16 A HN 0.520 nan 8.150 nan 0.000 0.444 17 I N -1.951 118.749 120.570 0.216 0.000 2.353 17 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 17 I C 2.203 178.597 176.117 0.461 0.000 1.119 17 I CA 1.423 62.898 61.300 0.291 0.000 1.417 17 I CB -0.457 37.703 38.000 0.266 0.000 1.078 17 I HN 0.501 nan 8.210 nan 0.000 0.421 18 Y N 0.602 121.068 120.300 0.276 0.000 2.145 18 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 18 Y C 2.565 178.618 175.900 0.254 0.000 1.145 18 Y CA 2.017 60.277 58.100 0.267 0.000 1.148 18 Y CB -0.610 37.943 38.460 0.154 0.000 0.981 18 Y HN 0.152 nan 8.280 nan 0.000 0.507 19 S N 0.536 116.365 115.700 0.215 0.000 2.370 19 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 19 S C 1.762 176.414 174.600 0.087 0.000 1.033 19 S CA 1.563 59.816 58.200 0.088 0.000 1.011 19 S CB -0.948 62.341 63.200 0.147 0.000 0.852 19 S HN 0.628 nan 8.310 nan 0.000 0.457 20 F N 0.760 120.737 119.950 0.045 0.000 2.134 20 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 20 F C 1.805 177.613 175.800 0.013 0.000 1.097 20 F CA 1.235 59.235 58.000 0.001 0.000 1.264 20 F CB -0.432 38.481 39.000 -0.144 0.000 1.001 20 F HN 0.206 nan 8.300 nan 0.000 0.479 21 W N 0.484 121.826 121.300 0.071 0.000 2.402 21 W HA -0.109 4.551 4.660 -0.000 0.000 0.286 21 W C 2.301 178.704 176.519 -0.193 0.000 1.221 21 W CA 1.091 58.408 57.345 -0.047 0.000 1.257 21 W CB -0.331 29.156 29.460 0.044 0.000 1.120 21 W HN 0.023 nan 8.180 nan 0.000 0.551 22 I N -0.953 119.602 120.570 -0.026 0.000 2.252 22 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 22 I C 2.306 178.353 176.117 -0.117 0.000 1.102 22 I CA 1.204 62.435 61.300 -0.115 0.000 1.385 22 I CB -0.673 37.198 38.000 -0.214 0.000 1.064 22 I HN -0.053 nan 8.210 nan 0.000 0.414 23 F N 1.458 121.250 119.950 -0.262 0.000 2.095 23 F HA -0.269 4.258 4.527 0.000 0.000 0.298 23 F C 2.153 177.751 175.800 -0.336 0.000 1.104 23 F CA 1.611 59.435 58.000 -0.293 0.000 1.232 23 F CB -0.361 38.436 39.000 -0.339 0.000 0.987 23 F HN -0.044 nan 8.300 nan 0.000 0.475 24 L N 1.011 121.799 121.223 -0.726 0.000 2.083 24 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 24 L C 2.484 179.140 176.870 -0.357 0.000 1.083 24 L CA 1.956 56.373 54.840 -0.706 0.000 0.752 24 L CB -1.455 40.224 42.059 -0.634 0.000 0.899 24 L HN 0.222 nan 8.230 nan 0.000 0.433 25 A N -0.479 122.237 122.820 -0.174 0.000 1.883 25 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 25 A C 2.370 179.913 177.584 -0.069 0.000 1.186 25 A CA 1.668 53.674 52.037 -0.051 0.000 0.624 25 A CB -1.631 17.361 19.000 -0.014 0.000 0.822 25 A HN 0.517 nan 8.150 nan 0.000 0.444 26 G N -0.265 108.432 108.800 -0.173 0.000 2.440 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 26 G C 1.512 176.339 174.900 -0.122 0.000 1.154 26 G CA 1.300 46.317 45.100 -0.138 0.000 0.767 26 G HN 0.513 nan 8.290 nan 0.000 0.552 27 L N 0.565 121.547 121.223 -0.401 0.000 2.056 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 27 L C 2.669 179.518 176.870 -0.035 0.000 1.078 27 L CA 1.334 55.989 54.840 -0.307 0.000 0.749 27 L CB -0.331 41.347 42.059 -0.636 0.000 0.901 27 L HN 0.258 nan 8.230 nan 0.000 0.433 28 I N -1.701 118.837 120.570 -0.053 0.000 2.315 28 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 28 I C 2.315 178.464 176.117 0.054 0.000 1.117 28 I CA 1.379 62.684 61.300 0.008 0.000 1.404 28 I CB -0.360 37.663 38.000 0.038 0.000 1.071 28 I HN 0.355 nan 8.210 nan 0.000 0.419 29 Y N 0.773 121.103 120.300 0.051 0.000 2.145 29 Y HA -0.389 4.161 4.550 0.000 0.000 0.286 29 Y C 2.616 178.543 175.900 0.045 0.000 1.145 29 Y CA 1.963 60.150 58.100 0.145 0.000 1.148 29 Y CB -0.676 37.877 38.460 0.155 0.000 0.981 29 Y HN 0.231 nan 8.280 nan 0.000 0.507 30 Y N 0.273 120.590 120.300 0.028 0.000 2.114 30 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 30 Y C 2.005 177.806 175.900 -0.164 0.000 1.165 30 Y CA 2.173 60.230 58.100 -0.071 0.000 1.148 30 Y CB -0.711 37.732 38.460 -0.028 0.000 0.972 30 Y HN 0.189 nan 8.280 nan 0.000 0.504 31 L N -0.192 120.870 121.223 -0.267 0.000 2.027 31 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 31 L C 2.625 179.240 176.870 -0.425 0.000 1.074 31 L CA 1.634 56.251 54.840 -0.372 0.000 0.745 31 L CB -0.682 41.293 42.059 -0.140 0.000 0.898 31 L HN 0.239 nan 8.230 nan 0.000 0.433 32 Q N 0.270 119.788 119.800 -0.470 0.000 2.050 32 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 32 Q C 2.211 177.815 176.000 -0.660 0.000 0.980 32 Q CA 2.739 58.145 55.803 -0.660 0.000 0.840 32 Q CB -0.544 27.491 28.738 -1.171 0.000 0.898 32 Q HN 0.590 nan 8.270 nan 0.000 0.424 33 T N -1.683 112.480 114.554 -0.653 0.000 2.788 33 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 33 T C 1.537 175.983 174.700 -0.424 0.000 1.044 33 T CA 1.166 62.952 62.100 -0.523 0.000 1.139 33 T CB -0.338 68.234 68.868 -0.493 0.000 0.867 33 T HN 0.194 nan 8.240 nan 0.000 0.454 34 E N 1.942 121.855 120.200 -0.478 0.000 2.130 34 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 34 E C 1.827 178.258 176.600 -0.281 0.000 0.998 34 E CA 0.882 57.042 56.400 -0.399 0.000 0.806 34 E CB -0.475 28.893 29.700 -0.553 0.000 0.738 34 E HN 0.624 nan 8.360 nan 0.000 0.459 35 N N -0.100 118.416 118.700 -0.308 0.000 2.434 35 N HA 0.036 4.776 4.740 -0.000 0.000 0.196 35 N C 0.738 176.117 175.510 -0.219 0.000 1.183 35 N CA 0.193 53.112 53.050 -0.219 0.000 0.849 35 N CB 0.147 38.510 38.487 -0.207 0.000 0.992 35 N HN 0.199 nan 8.380 nan 0.000 0.460 36 M N -0.482 118.931 119.600 -0.312 0.000 2.484 36 M HA 0.195 4.675 4.480 -0.000 0.000 0.307 36 M C 1.188 177.393 176.300 -0.158 0.000 1.149 36 M CA -0.078 54.975 55.300 -0.412 0.000 0.972 36 M CB 0.537 32.666 32.600 -0.785 0.000 1.400 36 M HN -0.090 nan 8.290 nan 0.000 0.508 37 R N 0.616 121.067 120.500 -0.082 0.000 2.235 37 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 37 R C 0.032 176.363 176.300 0.052 0.000 1.059 37 R CA 0.756 56.850 56.100 -0.010 0.000 0.997 37 R CB 0.199 30.504 30.300 0.008 0.000 0.884 37 R HN 0.364 nan 8.270 nan 0.000 0.462 38 E N -0.826 119.423 120.200 0.081 0.000 2.288 38 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 38 E C 0.267 176.962 176.600 0.158 0.000 0.885 38 E CA -0.220 56.235 56.400 0.093 0.000 0.767 38 E CB 1.965 31.697 29.700 0.053 0.000 1.220 38 E HN 0.158 nan 8.360 nan 0.000 0.427 39 G N 1.377 110.228 108.800 0.084 0.000 2.205 39 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 39 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 39 G C -0.334 174.502 174.900 -0.107 0.000 0.980 39 G CA 0.417 45.511 45.100 -0.010 0.000 0.632 39 G HN 0.404 nan 8.290 nan 0.000 0.533 40 Y N 0.901 121.188 120.300 -0.021 0.000 2.487 40 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 40 Y C -1.851 174.043 175.900 -0.010 0.000 1.076 40 Y CA -2.373 55.718 58.100 -0.015 0.000 1.115 40 Y CB 1.385 39.835 38.460 -0.018 0.000 1.235 40 Y HN -0.046 nan 8.280 nan 0.000 0.468 41 P HA 0.138 nan 4.420 nan 0.000 0.272 41 P C -0.656 176.629 177.300 -0.025 0.000 1.223 41 P CA -0.314 62.859 63.100 0.122 0.000 0.784 41 P CB 0.569 32.314 31.700 0.075 0.000 0.923 42 L N 1.296 122.474 121.223 -0.074 0.000 2.483 42 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 42 L C 0.998 177.821 176.870 -0.079 0.000 1.220 42 L CA 0.493 55.234 54.840 -0.165 0.000 0.833 42 L CB -0.136 41.840 42.059 -0.139 0.000 1.102 42 L HN 0.384 nan 8.230 nan 0.000 0.490 43 E N 1.204 121.351 120.200 -0.089 0.000 2.277 43 E HA 0.324 4.674 4.350 -0.000 0.000 0.266 43 E C -0.969 175.603 176.600 -0.047 0.000 0.901 43 E CA -0.990 55.375 56.400 -0.058 0.000 0.782 43 E CB 1.627 31.287 29.700 -0.067 0.000 1.228 43 E HN 0.502 nan 8.360 nan 0.000 0.424 44 N N 1.248 119.931 118.700 -0.029 0.000 2.354 44 N HA -0.022 4.718 4.740 -0.000 0.000 0.246 44 N C 0.647 176.141 175.510 -0.027 0.000 1.285 44 N CA 0.182 53.222 53.050 -0.016 0.000 0.925 44 N CB 0.488 38.973 38.487 -0.003 0.000 1.174 44 N HN 0.537 nan 8.380 nan 0.000 0.478 45 E N -0.053 120.142 120.200 -0.008 0.000 2.331 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 45 E C 0.199 176.763 176.600 -0.059 0.000 1.008 45 E CA 1.055 57.438 56.400 -0.029 0.000 0.843 45 E CB -0.057 29.688 29.700 0.076 0.000 0.761 45 E HN 0.548 nan 8.360 nan 0.000 0.507 46 D N -1.197 119.185 120.400 -0.030 0.000 2.349 46 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 46 D C 1.264 177.540 176.300 -0.040 0.000 1.063 46 D CA 0.608 54.589 54.000 -0.032 0.000 0.847 46 D CB 0.420 41.213 40.800 -0.011 0.000 0.933 46 D HN 0.152 nan 8.370 nan 0.000 0.513 47 G N 0.145 108.916 108.800 -0.048 0.000 2.175 47 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 47 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 47 G C 0.506 175.386 174.900 -0.033 0.000 0.982 47 G CA 0.429 45.500 45.100 -0.048 0.000 0.641 47 G HN 0.773 nan 8.290 nan 0.000 0.527 48 T N -0.492 114.048 114.554 -0.024 0.000 2.899 48 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 48 T C -2.503 172.189 174.700 -0.014 0.000 1.004 48 T CA -1.590 60.501 62.100 -0.015 0.000 1.043 48 T CB 2.056 70.919 68.868 -0.008 0.000 1.013 48 T HN 0.046 nan 8.240 nan 0.000 0.518 49 P HA 0.314 nan 4.420 nan 0.000 0.264 49 P C -0.461 176.839 177.300 -0.001 0.000 1.193 49 P CA -0.171 62.927 63.100 -0.003 0.000 0.763 49 P CB 0.085 31.789 31.700 0.006 0.000 0.810 50 A N 3.652 126.470 122.820 -0.003 0.000 2.386 50 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 50 A C 1.641 179.233 177.584 0.013 0.000 1.082 50 A CA 0.314 52.353 52.037 0.002 0.000 0.789 50 A CB -0.049 18.948 19.000 -0.004 0.000 1.025 50 A HN 0.568 nan 8.150 nan 0.000 0.490 51 A N 1.667 124.495 122.820 0.013 0.000 1.902 51 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 51 A C 1.235 178.832 177.584 0.022 0.000 1.181 51 A CA 1.742 53.789 52.037 0.016 0.000 0.623 51 A CB -0.434 18.574 19.000 0.013 0.000 0.818 51 A HN 0.787 nan 8.150 nan 0.000 0.443 52 N N 0.359 119.073 118.700 0.024 0.000 2.462 52 N HA 0.202 4.942 4.740 -0.000 0.000 0.242 52 N C 0.111 175.651 175.510 0.050 0.000 1.010 52 N CA -0.219 52.850 53.050 0.032 0.000 0.939 52 N CB 0.946 39.449 38.487 0.027 0.000 1.127 52 N HN 0.184 nan 8.380 nan 0.000 0.509 53 Q N 2.074 121.913 119.800 0.066 0.000 2.319 53 Q HA 0.247 4.587 4.340 -0.000 0.000 0.202 53 Q C 0.677 176.761 176.000 0.141 0.000 0.896 53 Q CA 0.099 55.968 55.803 0.110 0.000 0.942 53 Q CB 0.011 28.811 28.738 0.105 0.000 1.083 53 Q HN 0.874 nan 8.270 nan 0.000 0.510 54 G N 2.276 111.135 108.800 0.098 0.000 2.828 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.463 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.463 54 G C -1.880 173.041 174.900 0.036 0.000 1.394 54 G CA -0.203 44.953 45.100 0.093 0.000 0.862 54 G HN 0.153 nan 8.290 nan 0.000 0.540 55 P HA 0.225 nan 4.420 nan 0.000 0.245 55 P C 0.185 177.315 177.300 -0.283 0.000 1.206 55 P CA 0.572 63.549 63.100 -0.204 0.000 0.781 55 P CB 0.135 31.629 31.700 -0.344 0.000 0.994 56 F N 3.298 123.247 119.950 -0.002 0.000 2.410 56 F HA 0.401 4.928 4.527 -0.000 0.000 0.349 56 F C -1.608 174.136 175.800 -0.094 0.000 1.117 56 F CA -2.609 55.344 58.000 -0.078 0.000 1.104 56 F CB 0.534 39.401 39.000 -0.223 0.000 1.122 56 F HN -0.125 nan 8.300 nan 0.000 0.483 57 P HA 0.275 nan 4.420 nan 0.000 0.278 57 P C -0.627 176.653 177.300 -0.034 0.000 1.258 57 P CA -0.534 62.589 63.100 0.038 0.000 0.811 57 P CB 1.290 33.033 31.700 0.071 0.000 1.063 58 L N 2.358 123.560 121.223 -0.035 0.000 2.485 58 L HA 0.166 4.506 4.340 -0.000 0.000 0.275 58 L C -1.375 175.459 176.870 -0.059 0.000 1.207 58 L CA -1.446 53.352 54.840 -0.070 0.000 0.855 58 L CB -0.340 41.703 42.059 -0.026 0.000 1.114 58 L HN 0.336 nan 8.230 nan 0.000 0.485 59 P HA 0.110 nan 4.420 nan 0.000 0.274 59 P C -0.997 176.284 177.300 -0.032 0.000 1.246 59 P CA -0.587 62.475 63.100 -0.064 0.000 0.795 59 P CB 0.572 32.209 31.700 -0.105 0.000 1.006 60 K N 1.647 122.039 120.400 -0.013 0.000 2.485 60 K HA 0.122 4.442 4.320 -0.000 0.000 0.277 60 K C -1.978 174.606 176.600 -0.027 0.000 0.990 60 K CA -0.923 55.357 56.287 -0.011 0.000 0.994 60 K CB -0.859 31.640 32.500 -0.001 0.000 0.906 60 K HN 0.391 nan 8.250 nan 0.000 0.488 61 P HA -0.028 nan 4.420 nan 0.000 0.269 61 P C -0.925 176.336 177.300 -0.066 0.000 1.215 61 P CA -0.022 63.057 63.100 -0.035 0.000 0.780 61 P CB 0.507 32.195 31.700 -0.019 0.000 0.898 62 K N -0.524 119.813 120.400 -0.106 0.000 2.395 62 K HA 0.745 5.065 4.320 -0.000 0.000 0.247 62 K C -1.192 175.275 176.600 -0.221 0.000 0.973 62 K CA -0.753 55.419 56.287 -0.193 0.000 0.828 62 K CB 1.390 33.708 32.500 -0.303 0.000 1.272 62 K HN 0.149 nan 8.250 nan 0.000 0.439 63 T N 1.874 116.278 114.554 -0.250 0.000 2.812 63 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 63 T C -1.183 173.363 174.700 -0.256 0.000 0.990 63 T CA -0.523 61.474 62.100 -0.171 0.000 0.960 63 T CB 0.201 69.031 68.868 -0.064 0.000 0.948 63 T HN 0.347 nan 8.240 nan 0.000 0.438 64 F N 2.696 122.644 119.950 -0.004 0.000 2.404 64 F HA 0.495 5.022 4.527 0.000 0.000 0.345 64 F C 0.662 176.456 175.800 -0.010 0.000 1.110 64 F CA -1.091 56.905 58.000 -0.007 0.000 1.130 64 F CB 0.606 39.602 39.000 -0.005 0.000 1.129 64 F HN 0.350 nan 8.300 nan 0.000 0.500 65 I N 5.251 125.914 120.570 0.156 0.000 2.337 65 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 65 I C -0.372 175.785 176.117 0.066 0.000 1.046 65 I CA -0.301 61.047 61.300 0.080 0.000 1.324 65 I CB 0.417 38.437 38.000 0.033 0.000 1.409 65 I HN 0.356 nan 8.210 nan 0.000 0.494 66 L N 8.476 129.725 121.223 0.045 0.000 2.350 66 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 66 L C -1.927 174.916 176.870 -0.045 0.000 1.099 66 L CA -1.845 53.002 54.840 0.010 0.000 0.808 66 L CB 0.197 42.270 42.059 0.023 0.000 1.149 66 L HN 0.363 nan 8.230 nan 0.000 0.442 67 P HA 0.078 nan 4.420 nan 0.000 0.274 67 P C -0.494 176.646 177.300 -0.266 0.000 1.256 67 P CA -0.085 62.815 63.100 -0.333 0.000 0.795 67 P CB 0.365 31.720 31.700 -0.576 0.000 1.038 68 H N -0.545 118.517 119.070 -0.013 0.000 2.862 68 H HA -0.172 4.384 4.556 0.000 0.000 0.290 68 H C 1.145 176.469 175.328 -0.007 0.000 1.211 68 H CA 1.177 57.215 56.048 -0.016 0.000 1.140 68 H CB -2.293 27.455 29.762 -0.024 0.000 1.341 68 H HN 0.948 nan 8.280 nan 0.000 0.392 69 G N 0.026 108.855 108.800 0.049 0.000 2.148 69 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.254 69 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.254 69 G C 1.238 176.163 174.900 0.041 0.000 0.981 69 G CA 0.469 45.593 45.100 0.040 0.000 0.670 69 G HN 0.475 nan 8.290 nan 0.000 0.528 70 R N 0.344 120.871 120.500 0.046 0.000 2.299 70 R HA 0.327 4.667 4.340 -0.000 0.000 0.197 70 R C 1.790 178.111 176.300 0.034 0.000 0.971 70 R CA 1.428 57.554 56.100 0.044 0.000 1.030 70 R CB -0.236 30.097 30.300 0.054 0.000 0.932 70 R HN 1.583 nan 8.270 nan 0.000 0.477 71 G N 0.336 109.153 108.800 0.029 0.000 2.443 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 71 G C -0.350 174.573 174.900 0.038 0.000 1.176 71 G CA -0.225 44.893 45.100 0.030 0.000 1.074 71 G HN 0.331 nan 8.290 nan 0.000 0.577 72 T N -2.371 112.212 114.554 0.049 0.000 2.812 72 T HA 0.768 5.118 4.350 -0.000 0.000 0.294 72 T C -1.200 173.554 174.700 0.091 0.000 1.159 72 T CA 0.008 62.153 62.100 0.074 0.000 1.008 72 T CB 2.163 71.066 68.868 0.060 0.000 1.289 72 T HN 2.015 nan 8.240 nan 0.000 0.514 73 L N 0.497 121.811 121.223 0.152 0.000 2.410 73 L HA 0.763 5.103 4.340 -0.000 0.000 0.270 73 L C -1.012 175.976 176.870 0.198 0.000 0.983 73 L CA -0.029 54.912 54.840 0.168 0.000 0.822 73 L CB 2.336 44.506 42.059 0.186 0.000 1.285 73 L HN 0.967 nan 8.230 nan 0.000 0.409 74 T N 4.776 119.403 114.554 0.122 0.000 2.812 74 T HA 0.756 5.106 4.350 -0.000 0.000 0.282 74 T C -1.010 173.739 174.700 0.081 0.000 0.990 74 T CA -0.380 61.765 62.100 0.075 0.000 0.960 74 T CB 1.367 70.256 68.868 0.035 0.000 0.948 74 T HN 0.639 nan 8.240 nan 0.000 0.438 75 V N 1.705 121.663 119.914 0.073 0.000 2.888 75 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 75 V C -3.057 173.053 176.094 0.027 0.000 1.114 75 V CA -3.145 59.198 62.300 0.072 0.000 0.940 75 V CB 1.825 33.726 31.823 0.129 0.000 1.021 75 V HN 0.490 nan 8.190 nan 0.000 0.426 76 P HA 0.518 nan 4.420 nan 0.000 0.269 76 P C 0.111 177.430 177.300 0.033 0.000 1.215 76 P CA 0.601 63.720 63.100 0.031 0.000 0.780 76 P CB 0.968 32.679 31.700 0.020 0.000 0.898 77 G N 0.823 109.647 108.800 0.040 0.000 2.695 77 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 77 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 77 G C -3.101 171.818 174.900 0.032 0.000 1.410 77 G CA -1.406 43.715 45.100 0.034 0.000 0.844 77 G HN 0.221 nan 8.290 nan 0.000 0.478 78 P HA 0.170 nan 4.420 nan 0.000 0.261 78 P C -0.564 176.747 177.300 0.017 0.000 1.183 78 P CA 0.340 63.452 63.100 0.020 0.000 0.761 78 P CB 0.616 32.325 31.700 0.016 0.000 0.785 79 E N 1.594 121.801 120.200 0.012 0.000 2.191 79 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 79 E C -0.328 176.268 176.600 -0.007 0.000 0.972 79 E CA -0.267 56.135 56.400 0.004 0.000 0.804 79 E CB 1.622 31.321 29.700 -0.002 0.000 1.110 79 E HN 0.492 nan 8.360 nan 0.000 0.394 80 S N 1.322 117.015 115.700 -0.012 0.000 2.537 80 S HA 0.286 4.756 4.470 -0.000 0.000 0.271 80 S C 0.485 175.066 174.600 -0.031 0.000 1.148 80 S CA -0.831 57.356 58.200 -0.022 0.000 0.868 80 S CB 1.582 64.774 63.200 -0.013 0.000 1.115 80 S HN 0.285 nan 8.310 nan 0.000 0.461 81 E N 0.956 121.125 120.200 -0.052 0.000 2.150 81 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 81 E C -0.350 176.213 176.600 -0.061 0.000 0.985 81 E CA 1.035 57.389 56.400 -0.077 0.000 0.814 81 E CB -0.396 29.234 29.700 -0.115 0.000 0.752 81 E HN 0.791 nan 8.360 nan 0.000 0.466 82 D N 0.117 120.497 120.400 -0.033 0.000 2.945 82 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 82 D C -0.089 176.216 176.300 0.008 0.000 1.158 82 D CA 1.351 55.352 54.000 0.001 0.000 0.805 82 D CB -1.223 39.594 40.800 0.029 0.000 1.098 82 D HN 0.431 nan 8.370 nan 0.000 0.426 83 R N -2.376 118.097 120.500 -0.045 0.000 2.664 83 R HA 0.655 4.995 4.340 -0.000 0.000 0.266 83 R C -3.236 173.010 176.300 -0.090 0.000 1.046 83 R CA -1.485 54.584 56.100 -0.051 0.000 0.885 83 R CB 0.595 30.770 30.300 -0.208 0.000 1.254 83 R HN -0.247 nan 8.270 nan 0.000 0.465 84 P HA 0.317 nan 4.420 nan 0.000 0.275 84 P C -0.820 176.416 177.300 -0.107 0.000 1.227 84 P CA -0.372 62.693 63.100 -0.057 0.000 0.781 84 P CB 0.630 32.323 31.700 -0.012 0.000 0.906 85 I N 1.595 122.104 120.570 -0.102 0.000 2.420 85 I HA 0.332 4.502 4.170 -0.000 0.000 0.282 85 I C 0.381 176.453 176.117 -0.076 0.000 1.019 85 I CA -0.700 60.529 61.300 -0.119 0.000 1.130 85 I CB 1.466 39.382 38.000 -0.141 0.000 1.262 85 I HN 0.315 nan 8.210 nan 0.000 0.454 86 A N 8.449 131.234 122.820 -0.058 0.000 3.063 86 A HA 0.584 4.904 4.320 -0.000 0.000 0.263 86 A C -0.155 177.414 177.584 -0.025 0.000 1.736 86 A CA 0.163 52.181 52.037 -0.033 0.000 1.408 86 A CB -0.575 18.412 19.000 -0.021 0.000 1.108 86 A HN 0.648 nan 8.150 nan 0.000 0.621 87 L N 0.147 121.358 121.223 -0.021 0.000 2.350 87 L HA 0.864 5.204 4.340 -0.000 0.000 0.260 87 L C 0.023 176.912 176.870 0.031 0.000 1.015 87 L CA -0.743 54.105 54.840 0.014 0.000 0.821 87 L CB 2.336 44.402 42.059 0.012 0.000 1.370 87 L HN 0.417 nan 8.230 nan 0.000 0.416 88 A N 1.309 124.175 122.820 0.078 0.000 2.539 88 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 88 A C -0.836 176.843 177.584 0.158 0.000 1.073 88 A CA -0.714 51.378 52.037 0.092 0.000 0.700 88 A CB 1.684 20.710 19.000 0.044 0.000 1.296 88 A HN 0.720 nan 8.150 nan 0.000 0.405 89 R N 0.290 120.902 120.500 0.187 0.000 2.697 89 R HA 0.136 4.476 4.340 -0.000 0.000 0.265 89 R C 0.939 177.242 176.300 0.005 0.000 1.009 89 R CA 1.191 57.367 56.100 0.127 0.000 1.099 89 R CB 0.302 30.663 30.300 0.101 0.000 0.965 89 R HN 0.875 nan 8.270 nan 0.000 0.428 90 T N -1.811 112.699 114.554 -0.073 0.000 3.044 90 T HA 0.392 4.742 4.350 -0.000 0.000 0.260 90 T C 0.258 174.867 174.700 -0.153 0.000 1.019 90 T CA -0.052 61.998 62.100 -0.085 0.000 0.921 90 T CB 0.696 69.521 68.868 -0.072 0.000 1.053 90 T HN 0.563 nan 8.240 nan 0.000 0.533 91 A N 0.938 123.655 122.820 -0.172 0.000 2.532 91 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 91 A C 0.795 178.290 177.584 -0.149 0.000 1.143 91 A CA -0.264 51.601 52.037 -0.286 0.000 0.728 91 A CB 1.263 19.886 19.000 -0.628 0.000 1.317 91 A HN 0.619 nan 8.150 nan 0.000 0.414 92 V N -1.251 118.572 119.914 -0.152 0.000 3.649 92 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 92 V C 0.486 176.570 176.094 -0.017 0.000 1.281 92 V CA 1.111 63.371 62.300 -0.066 0.000 1.143 92 V CB -1.298 30.488 31.823 -0.062 0.000 0.892 92 V HN 1.139 nan 8.190 nan 0.000 0.441 93 S N -1.155 114.550 115.700 0.007 0.000 2.667 93 S HA 0.564 5.034 4.470 -0.000 0.000 0.292 93 S C -0.573 174.138 174.600 0.185 0.000 1.126 93 S CA -0.814 57.441 58.200 0.092 0.000 0.881 93 S CB 1.747 65.012 63.200 0.109 0.000 1.132 93 S HN 0.341 nan 8.310 nan 0.000 0.492 94 E N -0.076 120.214 120.200 0.150 0.000 2.415 94 E HA 0.391 4.741 4.350 -0.000 0.000 0.262 94 E C 0.993 177.675 176.600 0.137 0.000 1.038 94 E CA 1.096 57.577 56.400 0.136 0.000 0.921 94 E CB 0.634 30.380 29.700 0.078 0.000 0.950 94 E HN 1.245 nan 8.360 nan 0.000 0.438 95 G N 2.018 110.863 108.800 0.076 0.000 2.163 95 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.213 95 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.213 95 G C -0.224 174.491 174.900 -0.309 0.000 0.991 95 G CA -0.434 44.602 45.100 -0.107 0.000 0.653 95 G HN 0.351 nan 8.290 nan 0.000 0.518 96 F N 0.893 120.777 119.950 -0.109 0.000 2.509 96 F HA 0.680 5.207 4.527 -0.000 0.000 0.334 96 F C -1.644 173.965 175.800 -0.317 0.000 1.060 96 F CA -2.376 55.526 58.000 -0.164 0.000 0.997 96 F CB 0.969 39.879 39.000 -0.151 0.000 1.271 96 F HN -0.168 nan 8.300 nan 0.000 0.488 97 P HA 0.169 nan 4.420 nan 0.000 0.272 97 P C -1.593 175.494 177.300 -0.354 0.000 1.230 97 P CA -0.106 62.915 63.100 -0.131 0.000 0.788 97 P CB 0.318 32.018 31.700 -0.001 0.000 0.949 98 H N -0.538 118.564 119.070 0.053 0.000 2.539 98 H HA 0.587 5.143 4.556 -0.000 0.000 0.332 98 H C -0.186 175.161 175.328 0.031 0.000 1.031 98 H CA -0.708 55.361 56.048 0.036 0.000 1.206 98 H CB 0.988 30.761 29.762 0.019 0.000 1.446 98 H HN 0.389 nan 8.280 nan 0.000 0.496 99 A N 4.791 127.670 122.820 0.099 0.000 2.401 99 A HA 0.359 4.679 4.320 -0.000 0.000 0.259 99 A C -2.343 175.273 177.584 0.053 0.000 1.103 99 A CA -1.552 50.524 52.037 0.065 0.000 0.789 99 A CB -0.067 18.953 19.000 0.035 0.000 1.035 99 A HN 0.470 nan 8.150 nan 0.000 0.491 100 P HA 0.033 nan 4.420 nan 0.000 0.262 100 P C 0.982 178.274 177.300 -0.013 0.000 1.182 100 P CA 0.587 63.681 63.100 -0.010 0.000 0.761 100 P CB 0.620 32.280 31.700 -0.068 0.000 0.795 101 T N -0.176 114.370 114.554 -0.014 0.000 3.067 101 T HA 0.241 4.591 4.350 -0.000 0.000 0.257 101 T C 1.004 175.692 174.700 -0.019 0.000 1.105 101 T CA 0.648 62.741 62.100 -0.011 0.000 1.104 101 T CB -0.118 68.746 68.868 -0.006 0.000 0.925 101 T HN 0.439 nan 8.240 nan 0.000 0.498 102 G N 0.407 109.188 108.800 -0.032 0.000 3.291 102 G HA2 0.430 4.390 3.960 -0.000 0.000 0.173 102 G HA3 0.430 4.390 3.960 -0.000 0.000 0.173 102 G C -1.580 173.279 174.900 -0.067 0.000 1.099 102 G CA -0.427 44.652 45.100 -0.036 0.000 0.794 102 G HN 0.193 nan 8.290 nan 0.000 0.651 103 D N 1.317 121.677 120.400 -0.067 0.000 2.339 103 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 103 D C -1.148 175.057 176.300 -0.159 0.000 1.183 103 D CA -1.959 51.976 54.000 -0.109 0.000 0.859 103 D CB 1.917 42.685 40.800 -0.055 0.000 1.067 103 D HN -0.053 nan 8.370 nan 0.000 0.484 104 P HA -0.135 nan 4.420 nan 0.000 0.220 104 P C 1.675 178.820 177.300 -0.258 0.000 1.148 104 P CA 0.723 63.599 63.100 -0.372 0.000 0.803 104 P CB 0.315 31.533 31.700 -0.805 0.000 0.782 105 M N 0.215 119.648 119.600 -0.278 0.000 2.077 105 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 105 M C 2.070 178.452 176.300 0.137 0.000 1.070 105 M CA 1.769 57.008 55.300 -0.101 0.000 1.125 105 M CB -1.245 31.236 32.600 -0.198 0.000 1.339 105 M HN 0.010 nan 8.290 nan 0.000 0.409 106 K N 0.096 120.563 120.400 0.111 0.000 2.097 106 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 106 K C 1.280 177.965 176.600 0.141 0.000 1.049 106 K CA 1.171 57.544 56.287 0.143 0.000 0.933 106 K CB -0.149 32.397 32.500 0.077 0.000 0.717 106 K HN 0.293 nan 8.250 nan 0.000 0.442 107 D N -0.504 119.949 120.400 0.089 0.000 2.348 107 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 107 D C 0.658 177.046 176.300 0.146 0.000 0.998 107 D CA 0.624 54.682 54.000 0.097 0.000 0.873 107 D CB 0.382 41.192 40.800 0.018 0.000 0.925 107 D HN 0.341 nan 8.370 nan 0.000 0.524 108 G N 1.029 109.943 108.800 0.188 0.000 2.298 108 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.287 108 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.287 108 G C 0.342 175.233 174.900 -0.015 0.000 1.075 108 G CA 0.566 45.802 45.100 0.226 0.000 0.960 108 G HN 0.431 nan 8.290 nan 0.000 0.502 109 V N -3.184 116.735 119.914 0.008 0.000 3.164 109 V HA 1.025 5.145 4.120 -0.000 0.000 0.313 109 V C 1.577 177.723 176.094 0.087 0.000 1.188 109 V CA 0.208 62.500 62.300 -0.013 0.000 1.058 109 V CB 1.281 33.085 31.823 -0.031 0.000 1.110 109 V HN 2.309 nan 8.190 nan 0.000 0.453 110 G N 1.090 109.939 108.800 0.081 0.000 2.582 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.288 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.288 110 G C -1.085 173.873 174.900 0.096 0.000 1.247 110 G CA 0.457 45.635 45.100 0.130 0.000 0.972 110 G HN 1.007 nan 8.290 nan 0.000 0.557 111 P HA 0.208 nan 4.420 nan 0.000 0.237 111 P C 1.205 178.547 177.300 0.070 0.000 1.178 111 P CA 1.768 64.876 63.100 0.014 0.000 0.766 111 P CB -0.119 31.522 31.700 -0.098 0.000 0.876 112 A N -0.452 122.470 122.820 0.171 0.000 2.259 112 A HA 0.170 4.490 4.320 -0.000 0.000 0.208 112 A C 1.075 178.762 177.584 0.171 0.000 1.201 112 A CA 0.008 52.142 52.037 0.161 0.000 0.824 112 A CB -0.781 18.318 19.000 0.165 0.000 0.838 112 A HN 0.107 nan 8.150 nan 0.000 0.485 113 S N 1.322 117.082 115.700 0.100 0.000 2.568 113 S HA 0.305 4.775 4.470 -0.000 0.000 0.282 113 S C -0.108 174.573 174.600 0.135 0.000 1.338 113 S CA 0.042 58.256 58.200 0.024 0.000 1.045 113 S CB 0.122 63.291 63.200 -0.050 0.000 0.873 113 S HN 0.655 nan 8.310 nan 0.000 0.516 114 W N 0.319 121.635 121.300 0.027 0.000 2.962 114 W HA 0.733 5.393 4.660 -0.000 0.000 0.341 114 W C -1.783 174.742 176.519 0.010 0.000 1.155 114 W CA -1.096 56.262 57.345 0.021 0.000 1.165 114 W CB 0.245 29.719 29.460 0.024 0.000 1.435 114 W HN 0.243 nan 8.180 nan 0.000 0.546 115 V N 2.153 122.252 119.914 0.309 0.000 2.630 115 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 115 V C 0.610 176.928 176.094 0.373 0.000 1.046 115 V CA -0.777 61.620 62.300 0.161 0.000 0.934 115 V CB 1.389 33.267 31.823 0.092 0.000 1.003 115 V HN 0.716 nan 8.190 nan 0.000 0.451 116 A N 5.222 128.192 122.820 0.251 0.000 3.048 116 A HA 0.274 4.594 4.320 -0.000 0.000 0.264 116 A C 0.754 178.446 177.584 0.180 0.000 1.796 116 A CA -0.137 52.099 52.037 0.331 0.000 1.445 116 A CB -0.757 18.382 19.000 0.231 0.000 1.074 116 A HN 0.803 nan 8.150 nan 0.000 0.621 117 R N 0.028 120.627 120.500 0.165 0.000 2.726 117 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 117 R C 0.453 176.793 176.300 0.067 0.000 1.097 117 R CA -0.726 55.429 56.100 0.092 0.000 1.198 117 R CB 0.454 30.801 30.300 0.077 0.000 1.114 117 R HN 0.600 nan 8.270 nan 0.000 0.550 118 R N 0.987 121.514 120.500 0.045 0.000 2.537 118 R HA -0.126 4.214 4.340 -0.000 0.000 0.281 118 R C -0.149 176.163 176.300 0.020 0.000 0.988 118 R CA 0.516 56.635 56.100 0.032 0.000 1.077 118 R CB 0.139 30.456 30.300 0.028 0.000 0.932 118 R HN 0.459 nan 8.270 nan 0.000 0.409 119 D N 4.590 124.997 120.400 0.010 0.000 3.085 119 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 119 D C -0.875 175.421 176.300 -0.005 0.000 1.232 119 D CA 0.159 54.153 54.000 -0.010 0.000 0.913 119 D CB -0.273 40.515 40.800 -0.019 0.000 1.108 119 D HN 0.314 nan 8.370 nan 0.000 0.468 120 L N 0.592 121.817 121.223 0.004 0.000 2.371 120 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 120 L C -2.344 174.535 176.870 0.015 0.000 1.006 120 L CA -2.406 52.439 54.840 0.009 0.000 0.818 120 L CB 2.564 44.632 42.059 0.016 0.000 1.354 120 L HN -0.117 nan 8.230 nan 0.000 0.415 121 P HA 0.081 nan 4.420 nan 0.000 0.275 121 P C -0.914 176.407 177.300 0.034 0.000 1.228 121 P CA -0.340 62.779 63.100 0.032 0.000 0.786 121 P CB 0.581 32.303 31.700 0.036 0.000 0.927 122 E N 2.091 122.319 120.200 0.046 0.000 2.413 122 E HA 0.143 4.493 4.350 -0.000 0.000 0.263 122 E C -0.822 175.802 176.600 0.039 0.000 1.015 122 E CA -0.155 56.273 56.400 0.047 0.000 0.916 122 E CB 0.186 29.919 29.700 0.055 0.000 0.947 122 E HN 0.339 nan 8.360 nan 0.000 0.440 123 L N 3.484 124.728 121.223 0.035 0.000 2.334 123 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 123 L C 0.001 176.890 176.870 0.031 0.000 1.013 123 L CA -1.206 53.630 54.840 -0.006 0.000 0.816 123 L CB 1.560 43.563 42.059 -0.093 0.000 1.278 123 L HN 0.716 nan 8.230 nan 0.000 0.431 124 D N 0.799 121.214 120.400 0.025 0.000 2.414 124 D HA 0.091 4.731 4.640 -0.000 0.000 0.259 124 D C 1.238 177.597 176.300 0.099 0.000 1.269 124 D CA -0.201 53.845 54.000 0.077 0.000 1.028 124 D CB 0.609 41.481 40.800 0.120 0.000 1.093 124 D HN 0.558 nan 8.370 nan 0.000 0.545 125 G N -1.932 106.933 108.800 0.108 0.000 2.509 125 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 125 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 125 G C 0.917 175.796 174.900 -0.036 0.000 1.124 125 G CA 0.603 45.736 45.100 0.055 0.000 0.776 125 G HN 0.610 nan 8.290 nan 0.000 0.547 126 H N -1.063 118.023 119.070 0.028 0.000 2.551 126 H HA 0.351 4.907 4.556 -0.000 0.000 0.271 126 H C 1.946 177.020 175.328 -0.424 0.000 0.984 126 H CA 0.373 56.370 56.048 -0.086 0.000 1.164 126 H CB 0.631 30.397 29.762 0.007 0.000 1.437 126 H HN 0.333 nan 8.280 nan 0.000 0.550 127 G N 0.489 108.990 108.800 -0.499 0.000 2.143 127 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 127 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 127 G C -0.198 174.360 174.900 -0.569 0.000 0.981 127 G CA -0.130 44.412 45.100 -0.930 0.000 0.665 127 G HN 0.431 nan 8.290 nan 0.000 0.528 128 H N 0.229 119.226 119.070 -0.122 0.000 2.496 128 H HA 0.368 4.924 4.556 -0.000 0.000 0.342 128 H C 0.544 175.832 175.328 -0.067 0.000 1.170 128 H CA -0.863 55.141 56.048 -0.073 0.000 1.274 128 H CB 0.571 30.311 29.762 -0.035 0.000 1.538 128 H HN 0.100 nan 8.280 nan 0.000 0.542 129 N N 1.688 120.435 118.700 0.079 0.000 2.411 129 N HA -0.090 4.650 4.740 -0.000 0.000 0.265 129 N C 1.363 176.891 175.510 0.030 0.000 1.266 129 N CA 0.269 53.338 53.050 0.032 0.000 0.889 129 N CB 0.909 39.403 38.487 0.012 0.000 1.069 129 N HN 0.614 nan 8.380 nan 0.000 0.476 130 K N 2.915 123.336 120.400 0.036 0.000 2.057 130 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 130 K C 0.099 176.708 176.600 0.016 0.000 1.049 130 K CA 0.987 57.295 56.287 0.035 0.000 0.931 130 K CB 0.194 32.725 32.500 0.051 0.000 0.714 130 K HN 0.526 nan 8.250 nan 0.000 0.440 131 I N 1.764 122.366 120.570 0.054 0.000 2.404 131 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 131 I C -0.722 175.406 176.117 0.019 0.000 0.992 131 I CA -0.795 60.560 61.300 0.093 0.000 1.149 131 I CB 1.908 40.061 38.000 0.255 0.000 1.315 131 I HN 0.029 nan 8.210 nan 0.000 0.446 132 K N 6.557 126.870 120.400 -0.146 0.000 2.508 132 K HA 0.474 4.794 4.320 -0.000 0.000 0.260 132 K C -2.739 173.398 176.600 -0.771 0.000 0.949 132 K CA -1.757 54.257 56.287 -0.456 0.000 0.834 132 K CB 2.668 34.950 32.500 -0.362 0.000 1.365 132 K HN 0.236 nan 8.250 nan 0.000 0.437 133 P HA -0.031 nan 4.420 nan 0.000 0.268 133 P C 0.255 177.237 177.300 -0.529 0.000 1.205 133 P CA 0.155 62.480 63.100 -1.292 0.000 0.771 133 P CB 0.689 31.695 31.700 -1.156 0.000 0.858 134 M N 3.681 123.108 119.600 -0.288 0.000 2.159 134 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 134 M C 2.036 178.284 176.300 -0.087 0.000 1.063 134 M CA 1.927 57.149 55.300 -0.129 0.000 1.110 134 M CB -0.359 32.237 32.600 -0.007 0.000 1.374 134 M HN 0.300 nan 8.290 nan 0.000 0.411 135 K N -0.267 120.072 120.400 -0.101 0.000 2.218 135 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 135 K C 1.240 177.789 176.600 -0.084 0.000 1.046 135 K CA 1.621 57.869 56.287 -0.066 0.000 0.933 135 K CB -0.425 32.042 32.500 -0.055 0.000 0.728 135 K HN 0.378 nan 8.250 nan 0.000 0.454 136 A N 0.600 123.329 122.820 -0.152 0.000 2.348 136 A HA 0.453 4.773 4.320 -0.000 0.000 0.224 136 A C 0.652 178.162 177.584 -0.125 0.000 1.227 136 A CA 0.032 51.981 52.037 -0.146 0.000 0.885 136 A CB 0.275 19.150 19.000 -0.208 0.000 0.933 136 A HN 0.374 nan 8.150 nan 0.000 0.506 137 A N 0.729 123.492 122.820 -0.095 0.000 2.273 137 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 137 A C 0.358 178.041 177.584 0.164 0.000 1.358 137 A CA 0.121 52.137 52.037 -0.036 0.000 0.910 137 A CB -0.078 18.790 19.000 -0.220 0.000 1.159 137 A HN 0.947 nan 8.150 nan 0.000 0.526 138 A N 2.079 124.980 122.820 0.134 0.000 2.363 138 A HA 0.597 4.917 4.320 -0.000 0.000 0.270 138 A C 0.741 178.412 177.584 0.145 0.000 1.121 138 A CA 0.163 52.268 52.037 0.113 0.000 0.800 138 A CB 0.380 19.399 19.000 0.031 0.000 1.052 138 A HN 1.499 nan 8.150 nan 0.000 0.493 139 G N 1.894 110.725 108.800 0.052 0.000 2.922 139 G HA2 0.504 4.464 3.960 -0.000 0.000 0.335 139 G HA3 0.504 4.464 3.960 -0.000 0.000 0.335 139 G C -0.555 174.387 174.900 0.070 0.000 1.016 139 G CA -0.295 44.854 45.100 0.083 0.000 1.306 139 G HN 0.455 nan 8.290 nan 0.000 0.465 140 F N 3.141 123.121 119.950 0.050 0.000 2.429 140 F HA 0.430 4.957 4.527 0.000 0.000 0.348 140 F C 1.191 177.030 175.800 0.065 0.000 1.109 140 F CA 0.200 58.199 58.000 -0.001 0.000 1.232 140 F CB 1.032 40.004 39.000 -0.047 0.000 1.157 140 F HN 0.566 nan 8.300 nan 0.000 0.564 141 H N -0.258 118.882 119.070 0.118 0.000 3.042 141 H HA 0.366 4.922 4.556 -0.000 0.000 0.346 141 H C -1.392 173.982 175.328 0.077 0.000 1.294 141 H CA -1.173 54.921 56.048 0.076 0.000 1.141 141 H CB 0.240 30.014 29.762 0.021 0.000 1.872 141 H HN 0.291 nan 8.280 nan 0.000 0.541 142 V N 2.430 122.419 119.914 0.124 0.000 2.617 142 V HA -0.050 4.070 4.120 -0.000 0.000 0.304 142 V C 1.315 177.487 176.094 0.131 0.000 1.040 142 V CA 1.304 63.654 62.300 0.084 0.000 1.149 142 V CB 0.868 32.747 31.823 0.095 0.000 0.914 142 V HN 0.924 nan 8.190 nan 0.000 0.487 143 S N 2.229 117.955 115.700 0.043 0.000 2.578 143 S HA 0.690 5.160 4.470 -0.000 0.000 0.228 143 S C 0.258 174.892 174.600 0.057 0.000 1.022 143 S CA 0.274 58.515 58.200 0.069 0.000 0.967 143 S CB 0.709 63.891 63.200 -0.030 0.000 0.914 143 S HN 1.458 nan 8.310 nan 0.000 0.515 144 A N -0.181 122.666 122.820 0.045 0.000 2.581 144 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 144 A C 0.167 177.772 177.584 0.035 0.000 1.035 144 A CA -0.122 51.937 52.037 0.037 0.000 0.684 144 A CB 0.244 19.261 19.000 0.027 0.000 1.282 144 A HN 1.825 nan 8.150 nan 0.000 0.417 145 G N 0.178 108.997 108.800 0.032 0.000 2.746 145 G HA2 0.358 4.318 3.960 -0.000 0.000 0.685 145 G HA3 0.358 4.318 3.960 -0.000 0.000 0.685 145 G C -0.362 174.559 174.900 0.035 0.000 1.350 145 G CA 0.063 45.182 45.100 0.031 0.000 0.837 145 G HN 2.033 nan 8.290 nan 0.000 0.564 146 K N 0.570 120.990 120.400 0.033 0.000 2.412 146 K HA 0.260 4.580 4.320 -0.000 0.000 0.284 146 K C 0.645 177.271 176.600 0.043 0.000 1.046 146 K CA -0.176 56.133 56.287 0.036 0.000 0.999 146 K CB 0.377 32.896 32.500 0.033 0.000 0.941 146 K HN 0.650 nan 8.250 nan 0.000 0.474 147 N N 6.451 125.178 118.700 0.045 0.000 2.427 147 N HA 0.043 4.783 4.740 -0.000 0.000 0.269 147 N C -1.832 173.709 175.510 0.052 0.000 1.235 147 N CA -1.783 51.299 53.050 0.053 0.000 0.934 147 N CB 0.909 39.429 38.487 0.055 0.000 1.121 147 N HN 0.486 nan 8.380 nan 0.000 0.480 148 P HA 0.021 nan 4.420 nan 0.000 0.233 148 P C 0.412 177.748 177.300 0.060 0.000 1.167 148 P CA 0.417 63.553 63.100 0.060 0.000 0.770 148 P CB 0.338 32.079 31.700 0.068 0.000 0.837 149 I N 0.529 121.137 120.570 0.063 0.000 2.587 149 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 149 I C 1.615 177.762 176.117 0.049 0.000 1.134 149 I CA 1.251 62.589 61.300 0.063 0.000 1.410 149 I CB -0.317 37.723 38.000 0.066 0.000 1.392 149 I HN 0.168 nan 8.210 nan 0.000 0.545 150 G N 5.188 114.015 108.800 0.044 0.000 2.238 150 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 150 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 150 G C 0.182 175.098 174.900 0.027 0.000 0.996 150 G CA -0.656 44.463 45.100 0.033 0.000 0.632 150 G HN 0.434 nan 8.290 nan 0.000 0.503 151 L N 3.169 124.411 121.223 0.032 0.000 2.439 151 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 151 L C -1.280 175.600 176.870 0.018 0.000 1.179 151 L CA -1.775 53.081 54.840 0.027 0.000 0.828 151 L CB 0.590 42.671 42.059 0.036 0.000 1.106 151 L HN 0.048 nan 8.230 nan 0.000 0.467 152 P HA 0.087 nan 4.420 nan 0.000 0.272 152 P C -0.963 176.329 177.300 -0.014 0.000 1.223 152 P CA -0.214 62.879 63.100 -0.011 0.000 0.784 152 P CB 1.239 32.932 31.700 -0.011 0.000 0.923 153 V N 3.592 123.470 119.914 -0.060 0.000 2.409 153 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 153 V C 0.632 176.632 176.094 -0.158 0.000 1.020 153 V CA -0.574 61.678 62.300 -0.079 0.000 0.848 153 V CB 1.235 33.002 31.823 -0.094 0.000 0.990 153 V HN 0.532 nan 8.190 nan 0.000 0.430 154 R N 2.495 122.947 120.500 -0.081 0.000 2.589 154 R HA 0.728 5.068 4.340 -0.000 0.000 0.293 154 R C 0.220 176.434 176.300 -0.143 0.000 0.963 154 R CA -0.250 55.807 56.100 -0.072 0.000 0.905 154 R CB 1.889 32.248 30.300 0.098 0.000 1.144 154 R HN 0.878 nan 8.270 nan 0.000 0.459 155 G N 0.336 109.077 108.800 -0.098 0.000 2.552 155 G HA2 0.196 4.156 3.960 -0.000 0.000 0.318 155 G HA3 0.196 4.156 3.960 -0.000 0.000 0.318 155 G C 0.805 175.685 174.900 -0.033 0.000 1.240 155 G CA -0.503 44.597 45.100 0.000 0.000 1.002 155 G HN 0.939 nan 8.290 nan 0.000 0.493 156 C N -0.767 118.542 119.300 0.015 0.000 2.466 156 C HA 0.062 4.522 4.460 -0.000 0.000 0.283 156 C C 1.558 176.614 174.990 0.110 0.000 1.472 156 C CA 0.670 59.744 59.018 0.093 0.000 1.765 156 C CB -1.009 26.780 27.740 0.081 0.000 1.724 156 C HN 0.636 nan 8.230 nan 0.000 0.560 157 D N 0.761 121.214 120.400 0.087 0.000 2.328 157 D HA 0.017 4.657 4.640 -0.000 0.000 0.226 157 D C 1.204 177.548 176.300 0.073 0.000 1.066 157 D CA -0.007 54.037 54.000 0.073 0.000 0.861 157 D CB -0.715 40.121 40.800 0.060 0.000 0.912 157 D HN 0.660 nan 8.370 nan 0.000 0.521 158 L N -1.198 120.088 121.223 0.105 0.000 4.232 158 L HA -0.196 4.144 4.340 -0.000 0.000 0.415 158 L C -0.352 176.549 176.870 0.052 0.000 1.168 158 L CA 0.793 55.694 54.840 0.103 0.000 0.966 158 L CB -1.521 40.587 42.059 0.081 0.000 2.052 158 L HN 0.131 nan 8.230 nan 0.000 0.887 159 E N 0.664 120.880 120.200 0.026 0.000 2.222 159 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 159 E C 0.231 176.797 176.600 -0.056 0.000 0.982 159 E CA -0.895 55.500 56.400 -0.009 0.000 0.842 159 E CB 1.969 31.664 29.700 -0.009 0.000 1.144 159 E HN -0.027 nan 8.360 nan 0.000 0.397 160 I N 1.694 122.221 120.570 -0.070 0.000 2.416 160 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 160 I C 1.097 177.094 176.117 -0.198 0.000 1.051 160 I CA 0.150 61.377 61.300 -0.121 0.000 1.375 160 I CB 0.607 38.560 38.000 -0.078 0.000 1.407 160 I HN 0.582 nan 8.210 nan 0.000 0.516 161 A N 4.635 127.231 122.820 -0.373 0.000 2.197 161 A HA 0.622 4.942 4.320 -0.000 0.000 0.210 161 A C 0.972 178.327 177.584 -0.383 0.000 1.180 161 A CA 0.768 52.485 52.037 -0.534 0.000 0.846 161 A CB 0.236 18.402 19.000 -1.391 0.000 0.884 161 A HN 0.875 nan 8.150 nan 0.000 0.487 162 G N -0.498 108.131 108.800 -0.284 0.000 2.392 162 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 162 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 162 G C -1.566 173.278 174.900 -0.093 0.000 1.226 162 G CA -0.131 44.880 45.100 -0.148 0.000 0.913 162 G HN 0.752 nan 8.290 nan 0.000 0.483 163 K N -1.055 119.320 120.400 -0.040 0.000 2.527 163 K HA 0.735 5.055 4.320 -0.000 0.000 0.260 163 K C -1.060 175.553 176.600 0.021 0.000 0.937 163 K CA -0.932 55.349 56.287 -0.010 0.000 0.826 163 K CB 2.400 34.897 32.500 -0.005 0.000 1.359 163 K HN 0.482 nan 8.250 nan 0.000 0.434 164 V N 2.920 122.856 119.914 0.038 0.000 2.555 164 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 164 V C 0.970 177.104 176.094 0.066 0.000 1.044 164 V CA -0.087 62.251 62.300 0.064 0.000 1.026 164 V CB 0.974 32.840 31.823 0.072 0.000 0.981 164 V HN 0.785 nan 8.190 nan 0.000 0.480 165 V N -0.407 119.558 119.914 0.084 0.000 3.604 165 V HA 0.532 4.652 4.120 -0.000 0.000 0.277 165 V C 0.159 176.316 176.094 0.106 0.000 1.399 165 V CA 0.399 62.748 62.300 0.082 0.000 1.034 165 V CB 0.663 32.530 31.823 0.073 0.000 0.824 165 V HN 0.796 nan 8.190 nan 0.000 0.439 166 D N -0.969 119.520 120.400 0.148 0.000 2.764 166 D HA 0.503 5.143 4.640 -0.000 0.000 0.293 166 D C -1.650 174.789 176.300 0.233 0.000 1.287 166 D CA -0.382 53.719 54.000 0.168 0.000 0.768 166 D CB 2.067 42.968 40.800 0.167 0.000 1.288 166 D HN 0.150 nan 8.370 nan 0.000 0.426 167 I N 1.004 121.703 120.570 0.215 0.000 2.474 167 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 167 I C -0.696 175.607 176.117 0.310 0.000 1.005 167 I CA -0.763 60.690 61.300 0.255 0.000 1.113 167 I CB 1.551 39.642 38.000 0.151 0.000 1.289 167 I HN 0.186 nan 8.210 nan 0.000 0.436 168 W N 6.397 127.752 121.300 0.091 0.000 2.361 168 W HA 0.547 5.207 4.660 -0.000 0.000 0.309 168 W C -0.268 176.289 176.519 0.063 0.000 1.122 168 W CA -0.738 56.656 57.345 0.082 0.000 1.208 168 W CB 1.337 30.887 29.460 0.151 0.000 1.246 168 W HN 0.152 nan 8.180 nan 0.000 0.490 169 V N 0.525 120.488 119.914 0.082 0.000 2.715 169 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 169 V C -0.400 175.639 176.094 -0.091 0.000 1.054 169 V CA -1.061 61.214 62.300 -0.041 0.000 0.928 169 V CB 2.057 33.745 31.823 -0.226 0.000 1.007 169 V HN 0.475 nan 8.190 nan 0.000 0.437 170 D N 2.191 122.554 120.400 -0.062 0.000 2.325 170 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 170 D C 0.745 176.953 176.300 -0.155 0.000 1.196 170 D CA -0.025 53.941 54.000 -0.056 0.000 0.866 170 D CB 1.579 42.380 40.800 0.002 0.000 1.101 170 D HN 0.537 nan 8.370 nan 0.000 0.476 171 I N 6.824 127.268 120.570 -0.209 0.000 2.133 171 I HA -0.124 4.046 4.170 -0.000 0.000 0.238 171 I C -0.583 175.570 176.117 0.059 0.000 1.074 171 I CA 0.730 61.876 61.300 -0.257 0.000 1.342 171 I CB -1.042 36.817 38.000 -0.235 0.000 1.053 171 I HN 0.474 nan 8.210 nan 0.000 0.404 172 P HA -0.168 nan 4.420 nan 0.000 0.218 172 P C 0.911 178.275 177.300 0.108 0.000 1.149 172 P CA 1.614 64.784 63.100 0.117 0.000 0.817 172 P CB -0.042 31.719 31.700 0.102 0.000 0.785 173 E N -0.779 119.469 120.200 0.081 0.000 2.481 173 E HA 0.056 4.406 4.350 -0.000 0.000 0.198 173 E C -0.083 176.571 176.600 0.090 0.000 1.027 173 E CA -0.183 56.260 56.400 0.072 0.000 0.900 173 E CB -0.004 29.723 29.700 0.045 0.000 0.993 173 E HN 0.246 nan 8.360 nan 0.000 0.482 174 Q N 0.401 120.287 119.800 0.143 0.000 2.447 174 Q HA -0.207 4.133 4.340 -0.000 0.000 0.348 174 Q C -0.335 175.741 176.000 0.126 0.000 1.421 174 Q CA 0.855 56.797 55.803 0.232 0.000 0.978 174 Q CB -1.766 27.110 28.738 0.230 0.000 1.191 174 Q HN 0.416 nan 8.270 nan 0.000 0.371 175 M N -2.555 117.087 119.600 0.070 0.000 2.531 175 M HA 0.784 5.264 4.480 -0.000 0.000 0.286 175 M C -1.043 175.274 176.300 0.028 0.000 1.232 175 M CA -0.688 54.637 55.300 0.041 0.000 0.877 175 M CB 1.975 34.589 32.600 0.022 0.000 1.726 175 M HN 0.079 nan 8.290 nan 0.000 0.463 176 A N 2.692 125.530 122.820 0.029 0.000 2.454 176 A HA 0.481 4.801 4.320 -0.000 0.000 0.260 176 A C 0.403 177.983 177.584 -0.005 0.000 1.106 176 A CA -0.450 51.609 52.037 0.037 0.000 0.780 176 A CB 0.191 19.216 19.000 0.043 0.000 1.044 176 A HN 0.988 nan 8.150 nan 0.000 0.498 177 R N 1.143 121.651 120.500 0.014 0.000 2.194 177 R HA 0.260 4.600 4.340 -0.000 0.000 0.194 177 R C -0.812 175.215 176.300 -0.455 0.000 0.985 177 R CA 0.784 56.775 56.100 -0.181 0.000 1.104 177 R CB 0.303 30.560 30.300 -0.071 0.000 1.092 177 R HN 0.694 nan 8.270 nan 0.000 0.555 178 F N 0.227 120.225 119.950 0.080 0.000 2.613 178 F HA 0.460 4.987 4.527 0.000 0.000 0.314 178 F C -0.304 175.535 175.800 0.065 0.000 1.075 178 F CA -0.933 57.077 58.000 0.018 0.000 0.945 178 F CB 1.458 40.384 39.000 -0.123 0.000 1.310 178 F HN -0.307 nan 8.300 nan 0.000 0.467 179 L N 1.488 122.849 121.223 0.228 0.000 2.289 179 L HA 0.414 4.754 4.340 -0.000 0.000 0.285 179 L C -0.169 176.773 176.870 0.120 0.000 1.049 179 L CA -0.564 54.386 54.840 0.183 0.000 0.804 179 L CB 1.590 43.731 42.059 0.136 0.000 1.195 179 L HN 0.647 nan 8.230 nan 0.000 0.428 180 E N 2.724 123.012 120.200 0.147 0.000 2.194 180 E HA 0.378 4.728 4.350 -0.000 0.000 0.284 180 E C -1.411 175.244 176.600 0.090 0.000 1.035 180 E CA -0.529 55.916 56.400 0.074 0.000 0.836 180 E CB 1.344 31.186 29.700 0.236 0.000 1.070 180 E HN 0.306 nan 8.360 nan 0.000 0.401 181 V N 4.943 124.893 119.914 0.060 0.000 2.448 181 V HA 0.210 4.330 4.120 -0.000 0.000 0.295 181 V C -0.142 175.983 176.094 0.052 0.000 1.025 181 V CA -0.779 61.565 62.300 0.074 0.000 0.859 181 V CB 1.536 33.436 31.823 0.127 0.000 0.988 181 V HN 0.733 nan 8.190 nan 0.000 0.431 182 E N 4.510 124.732 120.200 0.037 0.000 2.259 182 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 182 E C -0.870 175.732 176.600 0.005 0.000 1.027 182 E CA -0.454 55.960 56.400 0.022 0.000 0.838 182 E CB 0.986 30.699 29.700 0.022 0.000 1.066 182 E HN 0.574 nan 8.360 nan 0.000 0.401 183 L N 3.791 125.017 121.223 0.006 0.000 2.472 183 L HA 0.250 4.590 4.340 -0.000 0.000 0.256 183 L C 1.747 178.609 176.870 -0.013 0.000 1.111 183 L CA -0.496 54.340 54.840 -0.006 0.000 0.800 183 L CB 0.353 42.422 42.059 0.017 0.000 1.286 183 L HN 0.634 nan 8.230 nan 0.000 0.479 184 K N 0.544 120.932 120.400 -0.020 0.000 2.152 184 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 184 K C 1.240 177.835 176.600 -0.009 0.000 1.048 184 K CA 1.940 58.217 56.287 -0.017 0.000 0.933 184 K CB -0.010 32.479 32.500 -0.019 0.000 0.721 184 K HN 0.792 nan 8.250 nan 0.000 0.447 185 D N -1.465 118.932 120.400 -0.005 0.000 2.349 185 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 185 D C 1.107 177.405 176.300 -0.003 0.000 1.029 185 D CA 0.860 54.857 54.000 -0.004 0.000 0.879 185 D CB 0.250 41.048 40.800 -0.003 0.000 0.906 185 D HN 0.412 nan 8.370 nan 0.000 0.528 186 G N 0.097 108.896 108.800 -0.002 0.000 2.217 186 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 186 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 186 G C 0.453 175.355 174.900 0.002 0.000 0.990 186 G CA 0.447 45.548 45.100 0.001 0.000 0.627 186 G HN 0.831 nan 8.290 nan 0.000 0.522 187 S N 0.140 115.838 115.700 -0.002 0.000 2.632 187 S HA 0.726 5.196 4.470 -0.000 0.000 0.267 187 S C 0.345 174.944 174.600 -0.002 0.000 1.276 187 S CA 0.748 58.945 58.200 -0.006 0.000 0.998 187 S CB 1.797 64.987 63.200 -0.017 0.000 0.953 187 S HN 1.652 nan 8.310 nan 0.000 0.547 188 T N -0.836 113.713 114.554 -0.008 0.000 2.942 188 T HA 0.782 5.132 4.350 -0.000 0.000 0.289 188 T C -0.713 173.956 174.700 -0.053 0.000 1.044 188 T CA -1.117 60.977 62.100 -0.009 0.000 1.023 188 T CB 1.127 70.002 68.868 0.012 0.000 1.123 188 T HN 0.648 nan 8.240 nan 0.000 0.512 189 R N 0.534 121.002 120.500 -0.054 0.000 2.837 189 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 189 R C -0.880 175.317 176.300 -0.173 0.000 0.993 189 R CA -0.949 55.077 56.100 -0.123 0.000 0.931 189 R CB 1.683 31.943 30.300 -0.067 0.000 1.206 189 R HN 0.693 nan 8.270 nan 0.000 0.474 190 L N 2.233 123.275 121.223 -0.302 0.000 2.307 190 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 190 L C -0.323 176.505 176.870 -0.069 0.000 1.051 190 L CA -0.848 53.791 54.840 -0.335 0.000 0.804 190 L CB 0.772 42.342 42.059 -0.816 0.000 1.197 190 L HN 0.111 nan 8.230 nan 0.000 0.431 191 L N 4.248 125.530 121.223 0.098 0.000 2.356 191 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 191 L C -2.283 174.718 176.870 0.218 0.000 0.996 191 L CA -1.825 53.096 54.840 0.136 0.000 0.822 191 L CB 1.855 43.978 42.059 0.105 0.000 1.256 191 L HN 0.237 nan 8.230 nan 0.000 0.413 192 P HA 0.060 nan 4.420 nan 0.000 0.264 192 P C 0.782 178.016 177.300 -0.110 0.000 1.193 192 P CA -0.218 62.805 63.100 -0.127 0.000 0.763 192 P CB 0.631 32.272 31.700 -0.098 0.000 0.810 193 M N 3.449 122.935 119.600 -0.190 0.000 2.149 193 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 193 M C 1.325 177.587 176.300 -0.062 0.000 1.064 193 M CA 2.004 57.252 55.300 -0.087 0.000 1.102 193 M CB -1.098 31.440 32.600 -0.104 0.000 1.369 193 M HN 0.289 nan 8.290 nan 0.000 0.408 194 Q N -1.256 118.488 119.800 -0.092 0.000 2.541 194 Q HA 0.023 4.363 4.340 -0.000 0.000 0.215 194 Q C 0.770 176.752 176.000 -0.030 0.000 0.977 194 Q CA 0.832 56.601 55.803 -0.056 0.000 0.934 194 Q CB -0.161 28.536 28.738 -0.069 0.000 0.988 194 Q HN 0.405 nan 8.270 nan 0.000 0.521 195 M N -0.368 119.218 119.600 -0.023 0.000 2.416 195 M HA 0.248 4.728 4.480 -0.000 0.000 0.337 195 M C -0.258 176.052 176.300 0.017 0.000 1.074 195 M CA -0.065 55.232 55.300 -0.005 0.000 0.968 195 M CB 0.604 33.195 32.600 -0.014 0.000 1.472 195 M HN -0.004 nan 8.290 nan 0.000 0.539 196 V N -1.432 118.499 119.914 0.029 0.000 2.960 196 V HA 0.670 4.790 4.120 -0.000 0.000 0.315 196 V C -0.671 175.461 176.094 0.064 0.000 1.087 196 V CA -0.935 61.399 62.300 0.056 0.000 0.982 196 V CB 2.973 34.836 31.823 0.067 0.000 1.039 196 V HN 0.264 nan 8.190 nan 0.000 0.437 197 K N 2.686 123.143 120.400 0.095 0.000 2.449 197 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 197 K C -1.274 175.380 176.600 0.091 0.000 0.989 197 K CA -0.627 55.715 56.287 0.092 0.000 0.916 197 K CB 1.768 34.339 32.500 0.118 0.000 1.136 197 K HN 0.760 nan 8.250 nan 0.000 0.439 198 V N 5.398 125.352 119.914 0.066 0.000 2.439 198 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 198 V C 0.186 176.311 176.094 0.051 0.000 1.040 198 V CA -0.091 62.245 62.300 0.060 0.000 1.002 198 V CB 0.668 32.522 31.823 0.051 0.000 1.000 198 V HN 0.802 nan 8.190 nan 0.000 0.477 199 Q N 2.564 122.396 119.800 0.053 0.000 2.385 199 Q HA 0.366 4.706 4.340 -0.000 0.000 0.262 199 Q C 1.360 177.379 176.000 0.033 0.000 1.050 199 Q CA -0.160 55.666 55.803 0.038 0.000 0.903 199 Q CB 1.439 30.199 28.738 0.036 0.000 1.325 199 Q HN 0.759 nan 8.270 nan 0.000 0.485 200 S N 0.381 116.095 115.700 0.024 0.000 2.382 200 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 200 S C 1.053 175.667 174.600 0.023 0.000 1.027 200 S CA 1.759 59.972 58.200 0.022 0.000 0.991 200 S CB -0.276 62.933 63.200 0.016 0.000 0.823 200 S HN 0.765 nan 8.310 nan 0.000 0.469 201 N N 1.691 120.405 118.700 0.023 0.000 2.184 201 N HA 0.148 4.888 4.740 -0.000 0.000 0.206 201 N C 0.181 175.707 175.510 0.028 0.000 1.151 201 N CA -0.332 52.731 53.050 0.022 0.000 0.878 201 N CB 0.117 38.614 38.487 0.017 0.000 1.014 201 N HN 0.807 nan 8.380 nan 0.000 0.512 202 R N -1.809 118.714 120.500 0.038 0.000 2.728 202 R HA 0.563 4.903 4.340 -0.000 0.000 0.274 202 R C -2.103 174.236 176.300 0.066 0.000 1.030 202 R CA -0.868 55.261 56.100 0.049 0.000 0.876 202 R CB 0.736 31.072 30.300 0.060 0.000 1.259 202 R HN -0.203 nan 8.270 nan 0.000 0.468 203 V N 1.513 121.470 119.914 0.072 0.000 2.384 203 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 203 V C -0.876 175.291 176.094 0.121 0.000 1.020 203 V CA -0.643 61.712 62.300 0.091 0.000 0.850 203 V CB 1.085 32.954 31.823 0.078 0.000 0.987 203 V HN 0.734 nan 8.190 nan 0.000 0.436 204 H N 3.746 122.848 119.070 0.053 0.000 2.467 204 H HA 0.670 5.226 4.556 -0.000 0.000 0.326 204 H C -0.892 174.490 175.328 0.089 0.000 1.094 204 H CA -0.388 55.698 56.048 0.062 0.000 1.253 204 H CB 1.717 31.506 29.762 0.044 0.000 1.439 204 H HN 0.394 nan 8.280 nan 0.000 0.479 205 V N 6.005 125.682 119.914 -0.395 0.000 2.304 205 V HA 0.060 4.180 4.120 -0.000 0.000 0.278 205 V C 0.840 176.775 176.094 -0.264 0.000 1.018 205 V CA -0.745 61.465 62.300 -0.151 0.000 0.814 205 V CB 0.834 32.723 31.823 0.110 0.000 1.021 205 V HN 0.871 nan 8.190 nan 0.000 0.440 206 N N 4.688 123.337 118.700 -0.086 0.000 2.331 206 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 206 N C 1.794 177.307 175.510 0.004 0.000 1.019 206 N CA 1.563 54.632 53.050 0.032 0.000 0.881 206 N CB 0.253 38.822 38.487 0.137 0.000 0.972 206 N HN 0.705 nan 8.380 nan 0.000 0.435 207 A N -0.097 122.709 122.820 -0.023 0.000 1.969 207 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 207 A C 0.558 178.105 177.584 -0.062 0.000 1.169 207 A CA 0.706 52.715 52.037 -0.046 0.000 0.635 207 A CB -0.149 18.813 19.000 -0.063 0.000 0.810 207 A HN 0.287 nan 8.150 nan 0.000 0.445 208 L N 0.289 121.481 121.223 -0.052 0.000 2.386 208 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 208 L C 0.054 177.001 176.870 0.128 0.000 0.993 208 L CA -0.802 54.016 54.840 -0.036 0.000 0.819 208 L CB 2.277 44.173 42.059 -0.272 0.000 1.294 208 L HN 0.238 nan 8.230 nan 0.000 0.414 209 S N -0.335 115.443 115.700 0.130 0.000 2.617 209 S HA 0.149 4.619 4.470 -0.000 0.000 0.269 209 S C 1.168 175.947 174.600 0.297 0.000 1.292 209 S CA -0.149 58.152 58.200 0.168 0.000 1.010 209 S CB 1.544 64.806 63.200 0.103 0.000 0.944 209 S HN 0.749 nan 8.310 nan 0.000 0.536 210 S N 0.573 116.395 115.700 0.203 0.000 2.400 210 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 210 S C 1.390 176.124 174.600 0.222 0.000 1.025 210 S CA 1.191 59.476 58.200 0.141 0.000 0.993 210 S CB -0.938 62.240 63.200 -0.037 0.000 0.808 210 S HN 0.918 nan 8.310 nan 0.000 0.478 211 D N 1.555 122.055 120.400 0.165 0.000 2.378 211 D HA -0.077 4.563 4.640 -0.000 0.000 0.222 211 D C 1.596 178.003 176.300 0.178 0.000 0.980 211 D CA 0.552 54.635 54.000 0.138 0.000 0.907 211 D CB -0.279 40.575 40.800 0.090 0.000 0.899 211 D HN 0.482 nan 8.370 nan 0.000 0.527 212 L N -1.035 120.334 121.223 0.244 0.000 2.607 212 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 212 L C 1.579 178.593 176.870 0.240 0.000 1.123 212 L CA -0.295 54.678 54.840 0.222 0.000 0.890 212 L CB -0.155 41.986 42.059 0.137 0.000 1.103 212 L HN -0.175 nan 8.230 nan 0.000 0.468 213 F N 0.878 120.882 119.950 0.089 0.000 2.186 213 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 213 F C 2.595 178.391 175.800 -0.008 0.000 1.090 213 F CA 1.255 59.287 58.000 0.053 0.000 1.307 213 F CB -0.458 38.554 39.000 0.021 0.000 1.019 213 F HN 0.054 nan 8.300 nan 0.000 0.489 214 A N -0.040 122.878 122.820 0.164 0.000 1.972 214 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 214 A C 2.503 180.060 177.584 -0.046 0.000 1.169 214 A CA 1.650 53.717 52.037 0.049 0.000 0.635 214 A CB -1.527 17.501 19.000 0.047 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.409 108.366 108.800 -0.042 0.000 2.598 215 G HA2 0.145 4.104 3.960 -0.000 0.000 0.215 215 G HA3 0.145 4.104 3.960 -0.000 0.000 0.215 215 G C 0.646 175.117 174.900 -0.716 0.000 1.131 215 G CA -0.021 44.971 45.100 -0.180 0.000 0.785 215 G HN 0.490 nan 8.290 nan 0.000 0.539 216 I N 2.086 122.210 120.570 -0.743 0.000 2.821 216 I HA 0.026 4.196 4.170 -0.000 0.000 0.294 216 I C -1.861 173.898 176.117 -0.596 0.000 1.210 216 I CA -1.328 59.421 61.300 -0.919 0.000 1.430 216 I CB 0.564 38.309 38.000 -0.426 0.000 1.356 216 I HN -0.056 nan 8.210 nan 0.000 0.563 217 P HA -0.037 nan 4.420 nan 0.000 0.263 217 P C -0.242 176.873 177.300 -0.309 0.000 1.175 217 P CA 0.134 63.005 63.100 -0.382 0.000 0.761 217 P CB 0.311 31.796 31.700 -0.358 0.000 0.794 218 T N 0.901 115.303 114.554 -0.252 0.000 2.902 218 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 218 T C 0.463 175.032 174.700 -0.218 0.000 0.992 218 T CA -0.901 61.069 62.100 -0.216 0.000 1.015 218 T CB 0.564 69.337 68.868 -0.158 0.000 1.044 218 T HN 0.325 nan 8.240 nan 0.000 0.520 219 I N -0.595 119.850 120.570 -0.208 0.000 2.577 219 I HA 0.482 4.652 4.170 -0.000 0.000 0.305 219 I C 1.356 177.405 176.117 -0.115 0.000 0.986 219 I CA -1.240 59.949 61.300 -0.186 0.000 1.189 219 I CB 1.677 39.539 38.000 -0.230 0.000 1.355 219 I HN 0.845 nan 8.210 nan 0.000 0.476 220 K N 2.945 123.290 120.400 -0.091 0.000 2.116 220 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 220 K C 0.072 176.653 176.600 -0.032 0.000 1.052 220 K CA 0.726 56.976 56.287 -0.062 0.000 0.952 220 K CB 0.052 32.516 32.500 -0.060 0.000 0.729 220 K HN 0.690 nan 8.250 nan 0.000 0.446 221 S N 2.514 118.207 115.700 -0.012 0.000 2.473 221 S HA 0.270 4.740 4.470 -0.000 0.000 0.307 221 S C -2.210 172.431 174.600 0.069 0.000 1.094 221 S CA -1.413 56.798 58.200 0.019 0.000 1.070 221 S CB 2.042 65.255 63.200 0.022 0.000 1.019 221 S HN 0.124 nan 8.310 nan 0.000 0.480 222 P HA -0.021 nan 4.420 nan 0.000 0.230 222 P C 0.866 178.309 177.300 0.238 0.000 1.158 222 P CA 0.882 64.066 63.100 0.140 0.000 0.769 222 P CB -0.228 31.519 31.700 0.079 0.000 0.807 223 T N -3.560 111.070 114.554 0.126 0.000 3.132 223 T HA 0.257 4.607 4.350 -0.000 0.000 0.274 223 T C 0.253 174.922 174.700 -0.053 0.000 1.011 223 T CA -0.445 61.622 62.100 -0.056 0.000 0.899 223 T CB -0.151 68.648 68.868 -0.114 0.000 1.089 223 T HN 0.321 nan 8.240 nan 0.000 0.543 224 E N -0.512 119.819 120.200 0.217 0.000 2.433 224 E HA 0.716 5.066 4.350 -0.000 0.000 0.278 224 E C -1.986 174.789 176.600 0.291 0.000 0.976 224 E CA -1.266 55.277 56.400 0.239 0.000 0.793 224 E CB 2.209 31.957 29.700 0.081 0.000 1.311 224 E HN 0.015 nan 8.360 nan 0.000 0.460 225 V N 1.335 121.369 119.914 0.200 0.000 2.686 225 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 225 V C -0.652 175.440 176.094 -0.004 0.000 1.065 225 V CA 0.147 62.443 62.300 -0.007 0.000 0.894 225 V CB 2.043 33.730 31.823 -0.226 0.000 1.004 225 V HN 0.969 nan 8.190 nan 0.000 0.424 226 T N 4.020 118.548 114.554 -0.044 0.000 2.902 226 T HA 0.451 4.801 4.350 -0.000 0.000 0.280 226 T C 1.310 175.997 174.700 -0.021 0.000 0.992 226 T CA -0.518 61.568 62.100 -0.022 0.000 1.015 226 T CB 1.283 70.130 68.868 -0.034 0.000 1.044 226 T HN 0.544 nan 8.240 nan 0.000 0.520 227 L N 0.620 121.847 121.223 0.006 0.000 2.079 227 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 227 L C 2.558 179.435 176.870 0.011 0.000 1.081 227 L CA 0.987 55.841 54.840 0.023 0.000 0.752 227 L CB -0.785 41.294 42.059 0.033 0.000 0.896 227 L HN 0.606 nan 8.230 nan 0.000 0.433 228 L N 0.149 121.364 121.223 -0.013 0.000 2.012 228 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 228 L C 2.372 179.161 176.870 -0.135 0.000 1.073 228 L CA 1.846 56.657 54.840 -0.048 0.000 0.748 228 L CB -0.463 41.553 42.059 -0.072 0.000 0.891 228 L HN 0.197 nan 8.230 nan 0.000 0.431 229 E N -0.632 119.478 120.200 -0.150 0.000 2.106 229 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 229 E C 2.055 178.551 176.600 -0.173 0.000 0.984 229 E CA 1.370 57.646 56.400 -0.208 0.000 0.806 229 E CB -0.126 29.447 29.700 -0.213 0.000 0.750 229 E HN 0.607 nan 8.360 nan 0.000 0.458 230 E N 0.655 120.797 120.200 -0.097 0.000 2.118 230 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 230 E C 1.565 178.199 176.600 0.057 0.000 0.992 230 E CA 1.243 57.647 56.400 0.008 0.000 0.804 230 E CB -0.056 29.720 29.700 0.126 0.000 0.741 230 E HN 0.193 nan 8.360 nan 0.000 0.458 231 D N 0.309 120.736 120.400 0.044 0.000 2.144 231 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 231 D C 1.714 178.085 176.300 0.118 0.000 0.978 231 D CA 0.996 55.063 54.000 0.112 0.000 0.833 231 D CB 0.169 41.069 40.800 0.168 0.000 0.961 231 D HN 0.006 nan 8.370 nan 0.000 0.470 232 K N -0.223 120.143 120.400 -0.055 0.000 2.057 232 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 232 K C 2.142 178.721 176.600 -0.035 0.000 1.050 232 K CA 0.653 56.833 56.287 -0.178 0.000 0.935 232 K CB 0.015 32.191 32.500 -0.539 0.000 0.715 232 K HN 0.180 nan 8.250 nan 0.000 0.439 233 I N 0.810 121.338 120.570 -0.070 0.000 2.142 233 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 233 I C 2.421 178.598 176.117 0.100 0.000 1.078 233 I CA 1.141 62.422 61.300 -0.030 0.000 1.343 233 I CB -0.299 37.640 38.000 -0.102 0.000 1.046 233 I HN 0.242 nan 8.210 nan 0.000 0.405 234 C N 0.703 120.077 119.300 0.124 0.000 2.429 234 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 234 C C 2.950 178.010 174.990 0.117 0.000 1.262 234 C CA 0.908 60.000 59.018 0.124 0.000 1.733 234 C CB -1.793 26.014 27.740 0.111 0.000 2.010 234 C HN 0.691 nan 8.230 nan 0.000 0.483 235 G N -1.182 107.710 108.800 0.153 0.000 2.418 235 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 235 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 235 G C 1.409 176.412 174.900 0.173 0.000 1.158 235 G CA 1.019 46.221 45.100 0.170 0.000 0.771 235 G HN 0.599 nan 8.290 nan 0.000 0.545 236 Y N 1.037 121.378 120.300 0.069 0.000 2.145 236 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 236 Y C 2.835 178.735 175.900 0.000 0.000 1.145 236 Y CA 1.698 59.823 58.100 0.040 0.000 1.148 236 Y CB -0.207 38.247 38.460 -0.011 0.000 0.981 236 Y HN 0.039 nan 8.280 nan 0.000 0.507 237 V N 0.454 120.457 119.914 0.147 0.000 2.295 237 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 237 V C 2.675 178.733 176.094 -0.060 0.000 1.049 237 V CA 1.862 64.168 62.300 0.009 0.000 1.024 237 V CB -1.568 30.274 31.823 0.033 0.000 0.648 237 V HN 0.569 nan 8.190 nan 0.000 0.447 238 A N 0.552 123.361 122.820 -0.018 0.000 1.940 238 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 238 A C 2.381 179.926 177.584 -0.065 0.000 1.176 238 A CA 1.875 53.892 52.037 -0.034 0.000 0.631 238 A CB -1.168 17.827 19.000 -0.008 0.000 0.814 238 A HN 0.557 nan 8.150 nan 0.000 0.446 239 G N -0.652 108.112 108.800 -0.060 0.000 2.448 239 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 239 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 239 G C 1.414 176.267 174.900 -0.078 0.000 1.127 239 G CA 1.125 46.202 45.100 -0.038 0.000 0.766 239 G HN 0.701 nan 8.290 nan 0.000 0.552 240 G N 0.942 109.653 108.800 -0.149 0.000 2.448 240 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 240 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 240 G C 1.737 176.580 174.900 -0.096 0.000 1.127 240 G CA 0.648 45.671 45.100 -0.129 0.000 0.766 240 G HN 0.446 nan 8.290 nan 0.000 0.552 241 L N -0.395 120.764 121.223 -0.107 0.000 1.990 241 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 241 L C 2.886 179.673 176.870 -0.140 0.000 1.072 241 L CA 1.979 56.760 54.840 -0.099 0.000 0.755 241 L CB -0.356 41.650 42.059 -0.088 0.000 0.889 241 L HN 0.318 nan 8.230 nan 0.000 0.432 242 M N -1.520 117.927 119.600 -0.256 0.000 2.160 242 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 242 M C 2.127 178.243 176.300 -0.305 0.000 1.073 242 M CA 1.790 56.861 55.300 -0.382 0.000 1.142 242 M CB -0.023 32.153 32.600 -0.708 0.000 1.358 242 M HN 0.081 nan 8.290 nan 0.000 0.422 243 Y N -0.405 119.855 120.300 -0.066 0.000 2.517 243 Y HA 0.273 4.823 4.550 0.000 0.000 0.281 243 Y C 2.144 178.008 175.900 -0.059 0.000 1.125 243 Y CA 0.626 58.687 58.100 -0.065 0.000 1.283 243 Y CB -0.549 37.858 38.460 -0.088 0.000 1.042 243 Y HN 0.338 nan 8.280 nan 0.000 0.547 244 A N -0.526 122.325 122.820 0.052 0.000 2.345 244 A HA 0.495 4.815 4.320 -0.000 0.000 0.225 244 A C 2.180 179.778 177.584 0.023 0.000 1.243 244 A CA 0.600 52.656 52.037 0.032 0.000 0.875 244 A CB -0.673 18.333 19.000 0.009 0.000 0.929 244 A HN 0.260 nan 8.150 nan 0.000 0.502 245 A N 1.650 124.475 122.820 0.009 0.000 1.917 245 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 245 A C 0.129 177.724 177.584 0.018 0.000 1.182 245 A CA 2.009 54.048 52.037 0.003 0.000 0.633 245 A CB -1.531 17.459 19.000 -0.017 0.000 0.819 245 A HN 0.440 nan 8.150 nan 0.000 0.448 246 P HA -0.148 nan 4.420 nan 0.000 0.219 246 P C 0.555 177.873 177.300 0.030 0.000 1.146 246 P CA 1.426 64.543 63.100 0.028 0.000 0.808 246 P CB -0.072 31.648 31.700 0.034 0.000 0.779 247 K N -1.053 119.368 120.400 0.035 0.000 2.446 247 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 247 K C 0.742 177.368 176.600 0.043 0.000 1.027 247 K CA -0.162 56.149 56.287 0.039 0.000 1.166 247 K CB 0.533 33.060 32.500 0.046 0.000 0.869 247 K HN 0.052 nan 8.250 nan 0.000 0.504 248 R N 1.762 122.285 120.500 0.038 0.000 2.575 248 R HA 0.256 4.596 4.340 -0.000 0.000 0.293 248 R C -1.615 174.705 176.300 0.032 0.000 0.983 248 R CA -0.531 55.595 56.100 0.043 0.000 0.887 248 R CB 1.007 31.333 30.300 0.044 0.000 1.184 248 R HN -0.013 nan 8.270 nan 0.000 0.445 249 K N 2.063 122.483 120.400 0.032 0.000 1.409 249 K HA -0.067 4.253 4.320 -0.000 0.000 1.055 249 K C -1.941 174.683 176.600 0.039 0.000 0.641 249 K CA 0.357 56.667 56.287 0.038 0.000 0.815 249 K CB -0.904 31.626 32.500 0.050 0.000 3.504 249 K HN 0.719 nan 8.250 nan 0.000 0.106 250 S N 1.572 117.287 115.700 0.025 0.000 2.438 250 S HA 0.929 5.399 4.470 -0.000 0.000 0.293 250 S C 0.482 175.087 174.600 0.008 0.000 1.141 250 S CA -0.144 58.065 58.200 0.015 0.000 1.080 250 S CB 1.518 64.722 63.200 0.007 0.000 0.978 250 S HN 1.187 nan 8.310 nan 0.000 0.479 251 V N 0.000 119.912 119.914 -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