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 2jiy_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 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 0.000 176.308 176.300 0.014 0.000 2.045 11 D CA 0.000 54.004 54.000 0.006 0.000 0.868 11 D CB 0.000 40.805 40.800 0.009 0.000 0.688 12 L N 4.285 125.516 121.223 0.014 0.000 2.083 12 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 12 L C 2.080 178.967 176.870 0.028 0.000 1.083 12 L CA 2.705 57.556 54.840 0.018 0.000 0.752 12 L CB -0.824 41.241 42.059 0.010 0.000 0.899 12 L HN 0.660 nan 8.230 nan 0.000 0.433 13 A N -1.690 121.144 122.820 0.024 0.000 1.898 13 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 13 A C 2.392 180.011 177.584 0.058 0.000 1.181 13 A CA 1.804 53.859 52.037 0.029 0.000 0.620 13 A CB -0.865 18.147 19.000 0.020 0.000 0.819 13 A HN 0.503 nan 8.150 nan 0.000 0.442 14 S N -0.504 115.232 115.700 0.060 0.000 2.368 14 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 14 S C 1.870 176.545 174.600 0.125 0.000 1.030 14 S CA 1.507 59.759 58.200 0.086 0.000 0.999 14 S CB -0.414 62.814 63.200 0.047 0.000 0.844 14 S HN 0.504 nan 8.310 nan 0.000 0.459 15 L N 1.854 123.132 121.223 0.092 0.000 2.083 15 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 15 L C 2.295 179.277 176.870 0.186 0.000 1.083 15 L CA 1.806 56.724 54.840 0.129 0.000 0.752 15 L CB -1.082 41.022 42.059 0.075 0.000 0.899 15 L HN 0.233 nan 8.230 nan 0.000 0.433 16 A N -0.514 122.379 122.820 0.122 0.000 1.877 16 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 16 A C 2.274 179.942 177.584 0.140 0.000 1.186 16 A CA 2.060 54.157 52.037 0.100 0.000 0.620 16 A CB -0.912 18.111 19.000 0.038 0.000 0.822 16 A HN 0.451 nan 8.150 nan 0.000 0.443 17 I N -1.851 118.811 120.570 0.154 0.000 2.286 17 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 17 I C 2.199 178.523 176.117 0.344 0.000 1.104 17 I CA 1.314 62.717 61.300 0.172 0.000 1.397 17 I CB -0.581 37.524 38.000 0.175 0.000 1.072 17 I HN 0.501 nan 8.210 nan 0.000 0.417 18 Y N 0.806 121.260 120.300 0.257 0.000 2.128 18 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 18 Y C 2.604 178.654 175.900 0.249 0.000 1.154 18 Y CA 2.267 60.536 58.100 0.283 0.000 1.149 18 Y CB -0.631 37.932 38.460 0.170 0.000 0.976 18 Y HN 0.177 nan 8.280 nan 0.000 0.505 19 S N 0.296 116.126 115.700 0.218 0.000 2.382 19 S HA -0.200 4.269 4.470 -0.000 0.000 0.228 19 S C 1.746 176.387 174.600 0.069 0.000 1.027 19 S CA 1.315 59.567 58.200 0.087 0.000 0.991 19 S CB -0.894 62.394 63.200 0.146 0.000 0.823 19 S HN 0.609 nan 8.310 nan 0.000 0.469 20 F N 0.982 120.919 119.950 -0.022 0.000 2.134 20 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 20 F C 1.773 177.554 175.800 -0.031 0.000 1.097 20 F CA 1.223 59.180 58.000 -0.072 0.000 1.264 20 F CB -0.439 38.411 39.000 -0.250 0.000 1.001 20 F HN 0.214 nan 8.300 nan 0.000 0.479 21 W N 0.529 121.856 121.300 0.046 0.000 2.363 21 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 21 W C 2.354 178.760 176.519 -0.187 0.000 1.212 21 W CA 1.073 58.379 57.345 -0.065 0.000 1.260 21 W CB -0.410 29.057 29.460 0.011 0.000 1.131 21 W HN 0.006 nan 8.180 nan 0.000 0.530 22 I N -0.819 119.751 120.570 0.000 0.000 2.179 22 I HA -0.321 3.848 4.170 -0.000 0.000 0.242 22 I C 2.325 178.392 176.117 -0.083 0.000 1.088 22 I CA 1.349 62.598 61.300 -0.085 0.000 1.357 22 I CB -0.779 37.121 38.000 -0.167 0.000 1.051 22 I HN -0.043 nan 8.210 nan 0.000 0.409 23 F N 1.600 121.407 119.950 -0.239 0.000 2.095 23 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 23 F C 2.206 177.825 175.800 -0.302 0.000 1.104 23 F CA 1.611 59.448 58.000 -0.271 0.000 1.232 23 F CB -0.398 38.404 39.000 -0.330 0.000 0.987 23 F HN -0.059 nan 8.300 nan 0.000 0.475 24 L N 1.001 121.861 121.223 -0.605 0.000 2.042 24 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 24 L C 2.485 179.182 176.870 -0.289 0.000 1.076 24 L CA 2.088 56.593 54.840 -0.557 0.000 0.749 24 L CB -1.479 40.337 42.059 -0.404 0.000 0.893 24 L HN 0.226 nan 8.230 nan 0.000 0.432 25 A N -0.671 122.065 122.820 -0.141 0.000 1.902 25 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 25 A C 2.350 179.904 177.584 -0.050 0.000 1.181 25 A CA 1.602 53.614 52.037 -0.041 0.000 0.623 25 A CB -1.564 17.428 19.000 -0.013 0.000 0.818 25 A HN 0.522 nan 8.150 nan 0.000 0.443 26 G N -0.363 108.349 108.800 -0.147 0.000 2.422 26 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.218 26 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.218 26 G C 1.487 176.334 174.900 -0.087 0.000 1.146 26 G CA 1.176 46.210 45.100 -0.110 0.000 0.769 26 G HN 0.487 nan 8.290 nan 0.000 0.547 27 L N 0.677 121.695 121.223 -0.341 0.000 2.017 27 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 27 L C 2.663 179.520 176.870 -0.022 0.000 1.073 27 L CA 1.372 56.045 54.840 -0.277 0.000 0.745 27 L CB -0.402 41.288 42.059 -0.615 0.000 0.894 27 L HN 0.255 nan 8.230 nan 0.000 0.432 28 I N -1.675 118.870 120.570 -0.042 0.000 2.179 28 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 28 I C 2.383 178.522 176.117 0.037 0.000 1.088 28 I CA 1.732 63.035 61.300 0.005 0.000 1.357 28 I CB -0.506 37.516 38.000 0.036 0.000 1.051 28 I HN 0.342 nan 8.210 nan 0.000 0.409 29 Y N 0.832 121.156 120.300 0.040 0.000 2.081 29 Y HA -0.426 4.124 4.550 -0.000 0.000 0.280 29 Y C 2.661 178.572 175.900 0.018 0.000 1.163 29 Y CA 2.227 60.408 58.100 0.135 0.000 1.135 29 Y CB -0.710 37.854 38.460 0.173 0.000 0.970 29 Y HN 0.250 nan 8.280 nan 0.000 0.498 30 Y N 0.243 120.592 120.300 0.082 0.000 2.097 30 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 30 Y C 2.083 177.892 175.900 -0.151 0.000 1.152 30 Y CA 2.169 60.251 58.100 -0.031 0.000 1.136 30 Y CB -0.790 37.666 38.460 -0.006 0.000 0.975 30 Y HN 0.189 nan 8.280 nan 0.000 0.498 31 L N -0.061 120.983 121.223 -0.299 0.000 2.046 31 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 31 L C 2.639 179.238 176.870 -0.451 0.000 1.077 31 L CA 1.742 56.339 54.840 -0.405 0.000 0.747 31 L CB -0.696 41.263 42.059 -0.166 0.000 0.896 31 L HN 0.270 nan 8.230 nan 0.000 0.432 32 Q N 0.219 119.713 119.800 -0.510 0.000 2.050 32 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 32 Q C 2.243 177.823 176.000 -0.699 0.000 0.980 32 Q CA 2.761 58.137 55.803 -0.712 0.000 0.840 32 Q CB -0.546 27.421 28.738 -1.285 0.000 0.898 32 Q HN 0.602 nan 8.270 nan 0.000 0.424 33 T N -1.533 112.608 114.554 -0.688 0.000 2.788 33 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 33 T C 1.538 175.985 174.700 -0.421 0.000 1.044 33 T CA 1.280 63.067 62.100 -0.521 0.000 1.139 33 T CB -0.356 68.246 68.868 -0.442 0.000 0.867 33 T HN 0.201 nan 8.240 nan 0.000 0.454 34 E N 1.785 121.699 120.200 -0.476 0.000 2.160 34 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 34 E C 1.799 178.231 176.600 -0.279 0.000 0.991 34 E CA 0.744 56.909 56.400 -0.391 0.000 0.810 34 E CB -0.417 28.963 29.700 -0.534 0.000 0.742 34 E HN 0.623 nan 8.360 nan 0.000 0.466 35 N N -0.063 118.451 118.700 -0.311 0.000 2.383 35 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 35 N C 0.800 176.174 175.510 -0.226 0.000 1.141 35 N CA 0.151 53.067 53.050 -0.224 0.000 0.851 35 N CB 0.179 38.539 38.487 -0.211 0.000 0.976 35 N HN 0.207 nan 8.380 nan 0.000 0.465 36 M N -0.442 118.960 119.600 -0.331 0.000 2.419 36 M HA 0.184 4.664 4.480 -0.000 0.000 0.252 36 M C 1.201 177.411 176.300 -0.152 0.000 1.143 36 M CA 0.016 55.053 55.300 -0.437 0.000 0.985 36 M CB 0.434 32.547 32.600 -0.810 0.000 1.489 36 M HN -0.099 nan 8.290 nan 0.000 0.484 37 R N 0.579 121.031 120.500 -0.079 0.000 2.307 37 R HA 0.078 4.417 4.340 -0.000 0.000 0.199 37 R C -0.086 176.246 176.300 0.052 0.000 1.000 37 R CA 0.665 56.761 56.100 -0.006 0.000 1.023 37 R CB 0.255 30.560 30.300 0.008 0.000 0.908 37 R HN 0.310 nan 8.270 nan 0.000 0.473 38 E N -0.589 119.657 120.200 0.076 0.000 2.248 38 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 38 E C 0.229 176.920 176.600 0.152 0.000 0.877 38 E CA -0.251 56.201 56.400 0.088 0.000 0.759 38 E CB 1.996 31.727 29.700 0.051 0.000 1.182 38 E HN 0.179 nan 8.360 nan 0.000 0.418 39 G N 1.884 110.738 108.800 0.091 0.000 2.195 39 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 39 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 39 G C -0.377 174.479 174.900 -0.073 0.000 0.984 39 G CA 0.136 45.239 45.100 0.005 0.000 0.633 39 G HN 0.402 nan 8.290 nan 0.000 0.525 40 Y N 1.015 121.303 120.300 -0.020 0.000 2.487 40 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 40 Y C -1.999 173.894 175.900 -0.011 0.000 1.076 40 Y CA -2.412 55.679 58.100 -0.016 0.000 1.115 40 Y CB 1.801 40.249 38.460 -0.019 0.000 1.235 40 Y HN -0.057 nan 8.280 nan 0.000 0.468 41 P HA 0.115 nan 4.420 nan 0.000 0.272 41 P C -0.578 176.698 177.300 -0.041 0.000 1.223 41 P CA -0.213 62.958 63.100 0.118 0.000 0.784 41 P CB 0.653 32.398 31.700 0.076 0.000 0.923 42 L N 1.309 122.472 121.223 -0.099 0.000 2.467 42 L HA 0.152 4.492 4.340 -0.000 0.000 0.270 42 L C 1.091 177.905 176.870 -0.094 0.000 1.205 42 L CA 0.460 55.186 54.840 -0.190 0.000 0.828 42 L CB -0.134 41.821 42.059 -0.173 0.000 1.101 42 L HN 0.373 nan 8.230 nan 0.000 0.479 43 E N 1.163 121.302 120.200 -0.101 0.000 2.299 43 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 43 E C -0.983 175.584 176.600 -0.055 0.000 0.911 43 E CA -0.991 55.370 56.400 -0.067 0.000 0.789 43 E CB 1.598 31.255 29.700 -0.072 0.000 1.246 43 E HN 0.491 nan 8.360 nan 0.000 0.427 44 N N 1.134 119.813 118.700 -0.036 0.000 2.381 44 N HA -0.004 4.736 4.740 -0.000 0.000 0.254 44 N C 0.660 176.149 175.510 -0.034 0.000 1.264 44 N CA 0.137 53.173 53.050 -0.023 0.000 0.942 44 N CB 0.522 39.003 38.487 -0.010 0.000 1.190 44 N HN 0.533 nan 8.380 nan 0.000 0.495 45 E N -0.066 120.124 120.200 -0.016 0.000 2.209 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 45 E C 0.326 176.887 176.600 -0.065 0.000 0.993 45 E CA 1.048 57.423 56.400 -0.041 0.000 0.819 45 E CB -0.001 29.730 29.700 0.052 0.000 0.745 45 E HN 0.551 nan 8.360 nan 0.000 0.477 46 D N -1.014 119.367 120.400 -0.032 0.000 2.340 46 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 46 D C 1.240 177.515 176.300 -0.040 0.000 1.039 46 D CA 0.710 54.691 54.000 -0.032 0.000 0.866 46 D CB 0.302 41.095 40.800 -0.011 0.000 0.913 46 D HN 0.184 nan 8.370 nan 0.000 0.523 47 G N 0.078 108.849 108.800 -0.049 0.000 2.175 47 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 47 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 47 G C 0.520 175.399 174.900 -0.035 0.000 0.982 47 G CA 0.520 45.590 45.100 -0.050 0.000 0.641 47 G HN 0.787 nan 8.290 nan 0.000 0.527 48 T N -0.671 113.868 114.554 -0.026 0.000 2.849 48 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 48 T C -2.569 172.120 174.700 -0.018 0.000 1.004 48 T CA -1.523 60.566 62.100 -0.018 0.000 1.021 48 T CB 2.059 70.921 68.868 -0.011 0.000 1.013 48 T HN 0.061 nan 8.240 nan 0.000 0.527 49 P HA 0.368 nan 4.420 nan 0.000 0.271 49 P C -0.486 176.810 177.300 -0.006 0.000 1.220 49 P CA -0.333 62.763 63.100 -0.008 0.000 0.768 49 P CB 0.134 31.835 31.700 0.002 0.000 0.848 50 A N 3.553 126.368 122.820 -0.010 0.000 2.445 50 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 50 A C 1.633 179.220 177.584 0.006 0.000 1.075 50 A CA 0.351 52.385 52.037 -0.006 0.000 0.777 50 A CB -0.146 18.845 19.000 -0.014 0.000 1.013 50 A HN 0.573 nan 8.150 nan 0.000 0.493 51 A N 1.704 124.528 122.820 0.007 0.000 1.898 51 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 51 A C 1.228 178.822 177.584 0.015 0.000 1.181 51 A CA 1.265 53.308 52.037 0.010 0.000 0.620 51 A CB -0.271 18.734 19.000 0.008 0.000 0.819 51 A HN 0.790 nan 8.150 nan 0.000 0.442 52 N N 0.504 119.213 118.700 0.016 0.000 2.485 52 N HA 0.156 4.896 4.740 -0.000 0.000 0.243 52 N C -0.276 175.259 175.510 0.040 0.000 0.987 52 N CA -0.201 52.863 53.050 0.023 0.000 0.940 52 N CB 0.922 39.419 38.487 0.018 0.000 1.122 52 N HN 0.239 nan 8.380 nan 0.000 0.509 53 Q N 2.085 121.920 119.800 0.059 0.000 2.319 53 Q HA 0.220 4.560 4.340 -0.000 0.000 0.202 53 Q C 0.832 176.919 176.000 0.144 0.000 0.896 53 Q CA -0.141 55.726 55.803 0.107 0.000 0.942 53 Q CB 0.498 29.298 28.738 0.103 0.000 1.083 53 Q HN 0.912 nan 8.270 nan 0.000 0.510 54 G N 2.196 111.053 108.800 0.094 0.000 2.685 54 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.387 54 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.387 54 G C -2.154 172.754 174.900 0.014 0.000 1.324 54 G CA -0.270 44.884 45.100 0.091 0.000 0.878 54 G HN 0.125 nan 8.290 nan 0.000 0.527 55 P HA 0.323 nan 4.420 nan 0.000 0.255 55 P C -0.007 177.051 177.300 -0.402 0.000 1.248 55 P CA 0.380 63.315 63.100 -0.275 0.000 0.807 55 P CB 0.145 31.596 31.700 -0.415 0.000 1.150 56 F N 3.065 122.989 119.950 -0.042 0.000 2.420 56 F HA 0.436 4.963 4.527 -0.000 0.000 0.342 56 F C -1.757 173.967 175.800 -0.128 0.000 1.113 56 F CA -2.702 55.211 58.000 -0.145 0.000 1.059 56 F CB 0.764 39.587 39.000 -0.295 0.000 1.128 56 F HN -0.169 nan 8.300 nan 0.000 0.475 57 P HA 0.250 nan 4.420 nan 0.000 0.279 57 P C -0.550 176.729 177.300 -0.034 0.000 1.252 57 P CA -0.486 62.633 63.100 0.031 0.000 0.811 57 P CB 1.225 32.967 31.700 0.069 0.000 1.035 58 L N 2.617 123.822 121.223 -0.031 0.000 2.485 58 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 58 L C -1.389 175.447 176.870 -0.056 0.000 1.207 58 L CA -1.391 53.410 54.840 -0.065 0.000 0.855 58 L CB -0.283 41.766 42.059 -0.018 0.000 1.114 58 L HN 0.345 nan 8.230 nan 0.000 0.485 59 P HA 0.119 nan 4.420 nan 0.000 0.274 59 P C -1.077 176.208 177.300 -0.026 0.000 1.246 59 P CA -0.577 62.488 63.100 -0.058 0.000 0.795 59 P CB 0.612 32.254 31.700 -0.097 0.000 1.006 60 K N 1.735 122.131 120.400 -0.007 0.000 2.436 60 K HA 0.179 4.499 4.320 -0.000 0.000 0.275 60 K C -1.963 174.626 176.600 -0.019 0.000 0.999 60 K CA -1.096 55.188 56.287 -0.004 0.000 0.980 60 K CB -0.715 31.789 32.500 0.005 0.000 0.919 60 K HN 0.394 nan 8.250 nan 0.000 0.484 61 P HA -0.031 nan 4.420 nan 0.000 0.269 61 P C -0.977 176.289 177.300 -0.056 0.000 1.215 61 P CA -0.050 63.033 63.100 -0.028 0.000 0.780 61 P CB 0.489 32.181 31.700 -0.014 0.000 0.898 62 K N -0.341 120.003 120.400 -0.093 0.000 2.340 62 K HA 0.730 5.050 4.320 -0.000 0.000 0.244 62 K C -1.180 175.299 176.600 -0.202 0.000 0.973 62 K CA -0.729 55.450 56.287 -0.180 0.000 0.828 62 K CB 1.313 33.640 32.500 -0.288 0.000 1.226 62 K HN 0.169 nan 8.250 nan 0.000 0.437 63 T N 2.148 116.559 114.554 -0.239 0.000 2.809 63 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 63 T C -1.087 173.474 174.700 -0.232 0.000 0.992 63 T CA -0.525 61.482 62.100 -0.155 0.000 0.957 63 T CB 0.065 68.897 68.868 -0.059 0.000 0.942 63 T HN 0.344 nan 8.240 nan 0.000 0.439 64 F N 2.867 122.817 119.950 0.001 0.000 2.410 64 F HA 0.465 4.991 4.527 -0.000 0.000 0.348 64 F C 0.759 176.557 175.800 -0.003 0.000 1.106 64 F CA -1.031 56.968 58.000 -0.001 0.000 1.163 64 F CB 0.532 39.532 39.000 0.001 0.000 1.129 64 F HN 0.346 nan 8.300 nan 0.000 0.516 65 I N 5.254 125.920 120.570 0.160 0.000 2.304 65 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 65 I C -0.400 175.763 176.117 0.077 0.000 1.018 65 I CA -0.390 60.961 61.300 0.084 0.000 1.260 65 I CB 0.642 38.663 38.000 0.036 0.000 1.390 65 I HN 0.362 nan 8.210 nan 0.000 0.475 66 L N 8.227 129.484 121.223 0.057 0.000 2.350 66 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 66 L C -1.925 174.935 176.870 -0.017 0.000 1.099 66 L CA -1.800 53.058 54.840 0.030 0.000 0.808 66 L CB 0.463 42.545 42.059 0.038 0.000 1.149 66 L HN 0.352 nan 8.230 nan 0.000 0.442 67 P HA 0.116 nan 4.420 nan 0.000 0.274 67 P C -0.685 176.515 177.300 -0.166 0.000 1.256 67 P CA -0.217 62.742 63.100 -0.236 0.000 0.795 67 P CB 0.235 31.692 31.700 -0.406 0.000 1.038 68 H N -0.823 118.241 119.070 -0.010 0.000 2.791 68 H HA -0.106 4.450 4.556 -0.000 0.000 0.302 68 H C 1.104 176.428 175.328 -0.006 0.000 1.198 68 H CA 0.753 56.793 56.048 -0.014 0.000 1.145 68 H CB -2.352 27.398 29.762 -0.020 0.000 1.385 68 H HN 0.903 nan 8.280 nan 0.000 0.409 69 G N -0.123 108.707 108.800 0.049 0.000 2.187 69 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.261 69 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.261 69 G C 1.308 176.235 174.900 0.044 0.000 1.000 69 G CA 0.541 45.665 45.100 0.039 0.000 0.718 69 G HN 0.491 nan 8.290 nan 0.000 0.519 70 R N 0.214 120.745 120.500 0.052 0.000 2.307 70 R HA 0.289 4.628 4.340 -0.000 0.000 0.199 70 R C 1.892 178.214 176.300 0.038 0.000 1.000 70 R CA 1.443 57.572 56.100 0.049 0.000 1.023 70 R CB -0.574 29.762 30.300 0.060 0.000 0.908 70 R HN 1.614 nan 8.270 nan 0.000 0.473 71 G N 0.224 109.043 108.800 0.033 0.000 2.475 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 71 G C -0.324 174.601 174.900 0.042 0.000 1.201 71 G CA -0.144 44.975 45.100 0.033 0.000 0.962 71 G HN 0.366 nan 8.290 nan 0.000 0.586 72 T N -2.377 112.208 114.554 0.051 0.000 2.883 72 T HA 0.734 5.083 4.350 -0.000 0.000 0.296 72 T C -1.116 173.638 174.700 0.090 0.000 1.117 72 T CA -0.045 62.100 62.100 0.075 0.000 1.006 72 T CB 2.206 71.111 68.868 0.061 0.000 1.191 72 T HN 1.917 nan 8.240 nan 0.000 0.508 73 L N 1.079 122.392 121.223 0.149 0.000 2.376 73 L HA 0.703 5.042 4.340 -0.000 0.000 0.275 73 L C -0.774 176.215 176.870 0.198 0.000 0.987 73 L CA -0.061 54.879 54.840 0.166 0.000 0.828 73 L CB 2.059 44.225 42.059 0.179 0.000 1.249 73 L HN 0.951 nan 8.230 nan 0.000 0.409 74 T N 5.099 119.724 114.554 0.118 0.000 2.770 74 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 74 T C -0.698 174.052 174.700 0.083 0.000 0.988 74 T CA -0.403 61.743 62.100 0.077 0.000 0.957 74 T CB 1.135 70.024 68.868 0.036 0.000 0.930 74 T HN 0.559 nan 8.240 nan 0.000 0.443 75 V N 1.906 121.870 119.914 0.084 0.000 2.841 75 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 75 V C -2.868 173.246 176.094 0.033 0.000 1.090 75 V CA -3.096 59.251 62.300 0.078 0.000 0.930 75 V CB 1.954 33.858 31.823 0.135 0.000 1.014 75 V HN 0.515 nan 8.190 nan 0.000 0.425 76 P HA 0.550 nan 4.420 nan 0.000 0.272 76 P C 0.027 177.348 177.300 0.034 0.000 1.230 76 P CA 0.500 63.620 63.100 0.035 0.000 0.788 76 P CB 1.449 33.165 31.700 0.027 0.000 0.949 77 G N 0.396 109.220 108.800 0.039 0.000 2.645 77 G HA2 0.514 4.473 3.960 -0.000 0.000 0.292 77 G HA3 0.514 4.473 3.960 -0.000 0.000 0.292 77 G C -3.260 171.658 174.900 0.031 0.000 1.415 77 G CA -1.496 43.623 45.100 0.033 0.000 0.785 77 G HN 0.171 nan 8.290 nan 0.000 0.483 78 P HA 0.199 nan 4.420 nan 0.000 0.258 78 P C -0.669 176.641 177.300 0.017 0.000 1.187 78 P CA 0.527 63.638 63.100 0.019 0.000 0.767 78 P CB 0.434 32.143 31.700 0.015 0.000 0.770 79 E N 1.574 121.782 120.200 0.012 0.000 2.197 79 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 79 E C -0.225 176.371 176.600 -0.007 0.000 0.995 79 E CA -0.431 55.971 56.400 0.005 0.000 0.808 79 E CB 0.918 30.619 29.700 0.002 0.000 1.093 79 E HN 0.328 nan 8.360 nan 0.000 0.394 80 S N 1.576 117.270 115.700 -0.010 0.000 2.536 80 S HA 0.297 4.766 4.470 -0.000 0.000 0.271 80 S C 0.369 174.952 174.600 -0.028 0.000 1.134 80 S CA -0.940 57.248 58.200 -0.020 0.000 0.897 80 S CB 1.555 64.748 63.200 -0.011 0.000 1.094 80 S HN 0.352 nan 8.310 nan 0.000 0.473 81 E N 1.008 121.179 120.200 -0.048 0.000 2.204 81 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 81 E C -0.345 176.220 176.600 -0.059 0.000 0.989 81 E CA 0.905 57.261 56.400 -0.072 0.000 0.824 81 E CB -0.405 29.230 29.700 -0.108 0.000 0.756 81 E HN 0.806 nan 8.360 nan 0.000 0.477 82 D N 0.210 120.590 120.400 -0.033 0.000 2.837 82 D HA -0.204 4.435 4.640 -0.000 0.000 0.230 82 D C -0.140 176.161 176.300 0.001 0.000 1.152 82 D CA 1.307 55.305 54.000 -0.003 0.000 0.736 82 D CB -1.247 39.567 40.800 0.023 0.000 1.084 82 D HN 0.433 nan 8.370 nan 0.000 0.429 83 R N -2.399 118.072 120.500 -0.048 0.000 2.687 83 R HA 0.586 4.926 4.340 -0.000 0.000 0.265 83 R C -3.259 172.987 176.300 -0.091 0.000 1.048 83 R CA -1.465 54.599 56.100 -0.060 0.000 0.884 83 R CB 0.794 30.983 30.300 -0.185 0.000 1.258 83 R HN -0.236 nan 8.270 nan 0.000 0.469 84 P HA 0.262 nan 4.420 nan 0.000 0.275 84 P C -0.654 176.585 177.300 -0.101 0.000 1.227 84 P CA -0.249 62.816 63.100 -0.058 0.000 0.781 84 P CB 0.791 32.482 31.700 -0.016 0.000 0.906 85 I N 1.887 122.399 120.570 -0.097 0.000 2.405 85 I HA 0.293 4.463 4.170 -0.000 0.000 0.280 85 I C 0.490 176.563 176.117 -0.072 0.000 1.027 85 I CA -0.850 60.381 61.300 -0.114 0.000 1.161 85 I CB 1.495 39.415 38.000 -0.132 0.000 1.300 85 I HN 0.313 nan 8.210 nan 0.000 0.463 86 A N 8.577 131.362 122.820 -0.057 0.000 3.037 86 A HA 0.592 4.912 4.320 -0.000 0.000 0.272 86 A C -0.228 177.342 177.584 -0.024 0.000 1.723 86 A CA 0.164 52.182 52.037 -0.032 0.000 1.413 86 A CB -0.473 18.514 19.000 -0.022 0.000 1.112 86 A HN 0.659 nan 8.150 nan 0.000 0.606 87 L N 0.421 121.634 121.223 -0.017 0.000 2.409 87 L HA 0.820 5.159 4.340 -0.000 0.000 0.262 87 L C -0.069 176.822 176.870 0.036 0.000 0.992 87 L CA -0.670 54.180 54.840 0.017 0.000 0.817 87 L CB 2.371 44.439 42.059 0.015 0.000 1.350 87 L HN 0.459 nan 8.230 nan 0.000 0.411 88 A N 1.883 124.751 122.820 0.079 0.000 2.475 88 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 88 A C -0.799 176.875 177.584 0.150 0.000 1.059 88 A CA -0.703 51.388 52.037 0.090 0.000 0.710 88 A CB 1.704 20.729 19.000 0.042 0.000 1.288 88 A HN 0.743 nan 8.150 nan 0.000 0.408 89 R N 0.394 120.998 120.500 0.174 0.000 2.638 89 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 89 R C 1.030 177.328 176.300 -0.004 0.000 1.006 89 R CA 1.129 57.298 56.100 0.115 0.000 1.088 89 R CB 0.355 30.712 30.300 0.096 0.000 0.950 89 R HN 0.876 nan 8.270 nan 0.000 0.419 90 T N -1.492 113.012 114.554 -0.083 0.000 3.054 90 T HA 0.369 4.718 4.350 -0.000 0.000 0.255 90 T C 0.349 174.949 174.700 -0.166 0.000 1.035 90 T CA 0.014 62.055 62.100 -0.098 0.000 0.941 90 T CB 0.646 69.459 68.868 -0.090 0.000 1.026 90 T HN 0.550 nan 8.240 nan 0.000 0.533 91 A N 0.904 123.618 122.820 -0.175 0.000 2.530 91 A HA 0.742 5.062 4.320 -0.000 0.000 0.288 91 A C 0.774 178.286 177.584 -0.121 0.000 1.172 91 A CA -0.236 51.641 52.037 -0.267 0.000 0.733 91 A CB 1.247 19.895 19.000 -0.586 0.000 1.320 91 A HN 0.633 nan 8.150 nan 0.000 0.419 92 V N -1.379 118.465 119.914 -0.117 0.000 3.647 92 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 92 V C 0.500 176.600 176.094 0.010 0.000 1.314 92 V CA 1.089 63.364 62.300 -0.041 0.000 1.125 92 V CB -1.121 30.675 31.823 -0.045 0.000 0.907 92 V HN 1.241 nan 8.190 nan 0.000 0.434 93 S N -0.708 115.023 115.700 0.051 0.000 2.667 93 S HA 0.670 5.140 4.470 -0.000 0.000 0.292 93 S C -0.587 174.141 174.600 0.213 0.000 1.126 93 S CA -0.606 57.671 58.200 0.128 0.000 0.881 93 S CB 2.166 65.455 63.200 0.149 0.000 1.132 93 S HN 0.367 nan 8.310 nan 0.000 0.492 94 E N -0.325 119.967 120.200 0.152 0.000 2.398 94 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 94 E C 1.167 177.811 176.600 0.074 0.000 1.046 94 E CA 1.194 57.664 56.400 0.117 0.000 0.908 94 E CB 0.163 29.901 29.700 0.062 0.000 0.963 94 E HN 1.424 nan 8.360 nan 0.000 0.431 95 G N 2.525 111.336 108.800 0.018 0.000 2.168 95 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.197 95 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.197 95 G C -0.274 174.409 174.900 -0.361 0.000 0.997 95 G CA -0.158 44.836 45.100 -0.176 0.000 0.658 95 G HN 0.357 nan 8.290 nan 0.000 0.513 96 F N 0.893 120.784 119.950 -0.099 0.000 2.509 96 F HA 0.671 5.198 4.527 -0.000 0.000 0.334 96 F C -1.564 174.052 175.800 -0.305 0.000 1.060 96 F CA -2.339 55.566 58.000 -0.158 0.000 0.997 96 F CB 1.022 39.934 39.000 -0.147 0.000 1.271 96 F HN -0.163 nan 8.300 nan 0.000 0.488 97 P HA 0.097 nan 4.420 nan 0.000 0.271 97 P C -1.276 175.798 177.300 -0.376 0.000 1.233 97 P CA -0.007 63.021 63.100 -0.120 0.000 0.789 97 P CB 0.376 32.078 31.700 0.005 0.000 0.951 98 H N -0.338 118.764 119.070 0.053 0.000 2.589 98 H HA 0.509 5.065 4.556 -0.000 0.000 0.335 98 H C -0.326 175.019 175.328 0.029 0.000 1.019 98 H CA -0.767 55.301 56.048 0.034 0.000 1.213 98 H CB 1.559 31.332 29.762 0.019 0.000 1.472 98 H HN 0.438 nan 8.280 nan 0.000 0.508 99 A N 5.321 128.195 122.820 0.090 0.000 2.363 99 A HA 0.367 4.687 4.320 -0.000 0.000 0.270 99 A C -2.322 175.290 177.584 0.047 0.000 1.121 99 A CA -1.522 50.550 52.037 0.058 0.000 0.800 99 A CB 0.009 19.025 19.000 0.027 0.000 1.052 99 A HN 0.384 nan 8.150 nan 0.000 0.493 100 P HA 0.019 nan 4.420 nan 0.000 0.262 100 P C 0.989 178.278 177.300 -0.018 0.000 1.182 100 P CA 0.652 63.743 63.100 -0.015 0.000 0.761 100 P CB 0.607 32.261 31.700 -0.078 0.000 0.795 101 T N -0.145 114.399 114.554 -0.017 0.000 3.081 101 T HA 0.269 4.619 4.350 -0.000 0.000 0.255 101 T C 0.971 175.659 174.700 -0.021 0.000 1.113 101 T CA 0.619 62.711 62.100 -0.013 0.000 1.082 101 T CB -0.095 68.769 68.868 -0.007 0.000 0.939 101 T HN 0.439 nan 8.240 nan 0.000 0.506 102 G N 0.452 109.231 108.800 -0.035 0.000 3.253 102 G HA2 0.434 4.394 3.960 -0.000 0.000 0.175 102 G HA3 0.434 4.394 3.960 -0.000 0.000 0.175 102 G C -1.639 173.219 174.900 -0.071 0.000 1.098 102 G CA -0.424 44.653 45.100 -0.038 0.000 0.790 102 G HN 0.193 nan 8.290 nan 0.000 0.648 103 D N 1.333 121.691 120.400 -0.069 0.000 2.339 103 D HA 0.297 4.937 4.640 -0.000 0.000 0.241 103 D C -1.147 175.059 176.300 -0.156 0.000 1.183 103 D CA -2.054 51.879 54.000 -0.112 0.000 0.859 103 D CB 1.897 42.664 40.800 -0.055 0.000 1.067 103 D HN -0.045 nan 8.370 nan 0.000 0.484 104 P HA -0.119 nan 4.420 nan 0.000 0.220 104 P C 1.626 178.800 177.300 -0.209 0.000 1.148 104 P CA 0.859 63.753 63.100 -0.344 0.000 0.803 104 P CB 0.316 31.556 31.700 -0.766 0.000 0.782 105 M N -0.485 118.982 119.600 -0.222 0.000 2.200 105 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 105 M C 2.173 178.571 176.300 0.163 0.000 1.066 105 M CA 1.750 57.013 55.300 -0.062 0.000 1.127 105 M CB -0.473 31.998 32.600 -0.214 0.000 1.379 105 M HN -0.101 nan 8.290 nan 0.000 0.420 106 K N 0.049 120.521 120.400 0.119 0.000 2.103 106 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 106 K C 1.094 177.783 176.600 0.148 0.000 1.052 106 K CA 0.980 57.355 56.287 0.147 0.000 0.945 106 K CB -0.109 32.440 32.500 0.081 0.000 0.722 106 K HN 0.256 nan 8.250 nan 0.000 0.443 107 D N -0.198 120.260 120.400 0.096 0.000 2.347 107 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 107 D C 0.617 177.003 176.300 0.143 0.000 0.985 107 D CA 0.594 54.653 54.000 0.098 0.000 0.879 107 D CB 0.259 41.069 40.800 0.018 0.000 0.919 107 D HN 0.340 nan 8.370 nan 0.000 0.526 108 G N 1.069 109.985 108.800 0.193 0.000 2.351 108 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.297 108 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.297 108 G C 0.301 175.189 174.900 -0.021 0.000 1.054 108 G CA 0.559 45.789 45.100 0.217 0.000 1.123 108 G HN 0.432 nan 8.290 nan 0.000 0.512 109 V N -2.559 117.363 119.914 0.014 0.000 3.155 109 V HA 1.027 5.147 4.120 -0.000 0.000 0.313 109 V C 1.470 177.621 176.094 0.096 0.000 1.162 109 V CA 0.197 62.493 62.300 -0.007 0.000 1.048 109 V CB 1.352 33.160 31.823 -0.025 0.000 1.092 109 V HN 2.374 nan 8.190 nan 0.000 0.447 110 G N 1.369 110.223 108.800 0.090 0.000 2.566 110 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 110 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 110 G C -1.215 173.741 174.900 0.093 0.000 1.225 110 G CA 0.332 45.515 45.100 0.138 0.000 0.966 110 G HN 1.009 nan 8.290 nan 0.000 0.560 111 P HA 0.202 nan 4.420 nan 0.000 0.239 111 P C 1.057 178.396 177.300 0.064 0.000 1.184 111 P CA 1.791 64.894 63.100 0.005 0.000 0.760 111 P CB -0.159 31.474 31.700 -0.112 0.000 0.884 112 A N -0.755 122.163 122.820 0.162 0.000 2.337 112 A HA 0.228 4.548 4.320 -0.000 0.000 0.227 112 A C 1.005 178.695 177.584 0.177 0.000 1.259 112 A CA -0.037 52.098 52.037 0.164 0.000 0.870 112 A CB -0.574 18.534 19.000 0.180 0.000 0.927 112 A HN 0.086 nan 8.150 nan 0.000 0.497 113 S N 1.347 117.109 115.700 0.104 0.000 2.579 113 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 113 S C -0.161 174.521 174.600 0.136 0.000 1.345 113 S CA -0.131 58.084 58.200 0.024 0.000 1.031 113 S CB 0.214 63.386 63.200 -0.047 0.000 0.892 113 S HN 0.649 nan 8.310 nan 0.000 0.529 114 W N 0.223 121.540 121.300 0.027 0.000 2.962 114 W HA 0.735 5.395 4.660 -0.000 0.000 0.341 114 W C -1.800 174.725 176.519 0.010 0.000 1.155 114 W CA -1.103 56.254 57.345 0.021 0.000 1.165 114 W CB 0.177 29.650 29.460 0.022 0.000 1.435 114 W HN 0.239 nan 8.180 nan 0.000 0.546 115 V N 2.090 122.177 119.914 0.289 0.000 2.630 115 V HA 0.482 4.601 4.120 -0.000 0.000 0.305 115 V C 0.637 176.946 176.094 0.359 0.000 1.046 115 V CA -0.803 61.594 62.300 0.161 0.000 0.934 115 V CB 1.295 33.172 31.823 0.090 0.000 1.003 115 V HN 0.715 nan 8.190 nan 0.000 0.451 116 A N 5.206 128.177 122.820 0.251 0.000 3.048 116 A HA 0.257 4.577 4.320 -0.000 0.000 0.264 116 A C 0.788 178.471 177.584 0.165 0.000 1.796 116 A CA -0.113 52.106 52.037 0.303 0.000 1.445 116 A CB -0.777 18.351 19.000 0.212 0.000 1.074 116 A HN 0.809 nan 8.150 nan 0.000 0.621 117 R N -0.024 120.567 120.500 0.152 0.000 2.726 117 R HA 0.246 4.586 4.340 -0.000 0.000 0.272 117 R C 0.459 176.797 176.300 0.064 0.000 1.097 117 R CA -0.724 55.428 56.100 0.087 0.000 1.198 117 R CB 0.391 30.736 30.300 0.074 0.000 1.114 117 R HN 0.579 nan 8.270 nan 0.000 0.550 118 R N 1.021 121.546 120.500 0.043 0.000 2.537 118 R HA -0.122 4.218 4.340 -0.000 0.000 0.281 118 R C -0.184 176.127 176.300 0.018 0.000 0.988 118 R CA 0.529 56.647 56.100 0.030 0.000 1.077 118 R CB 0.102 30.417 30.300 0.026 0.000 0.932 118 R HN 0.455 nan 8.270 nan 0.000 0.409 119 D N 4.528 124.934 120.400 0.010 0.000 3.085 119 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 119 D C -0.862 175.434 176.300 -0.007 0.000 1.232 119 D CA 0.165 54.160 54.000 -0.010 0.000 0.913 119 D CB -0.290 40.499 40.800 -0.018 0.000 1.108 119 D HN 0.317 nan 8.370 nan 0.000 0.468 120 L N 0.548 121.772 121.223 0.002 0.000 2.393 120 L HA 0.524 4.864 4.340 -0.000 0.000 0.260 120 L C -2.376 174.500 176.870 0.010 0.000 1.002 120 L CA -2.354 52.489 54.840 0.005 0.000 0.818 120 L CB 2.629 44.694 42.059 0.011 0.000 1.369 120 L HN -0.121 nan 8.230 nan 0.000 0.412 121 P HA 0.083 nan 4.420 nan 0.000 0.274 121 P C -0.924 176.392 177.300 0.027 0.000 1.231 121 P CA -0.380 62.735 63.100 0.026 0.000 0.790 121 P CB 0.558 32.277 31.700 0.032 0.000 0.951 122 E N 1.609 121.833 120.200 0.040 0.000 2.414 122 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 122 E C -0.714 175.902 176.600 0.028 0.000 1.000 122 E CA -0.104 56.319 56.400 0.040 0.000 0.914 122 E CB 0.088 29.818 29.700 0.051 0.000 0.948 122 E HN 0.318 nan 8.360 nan 0.000 0.444 123 L N 3.654 124.886 121.223 0.014 0.000 2.334 123 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 123 L C 0.254 177.131 176.870 0.011 0.000 1.020 123 L CA -1.192 53.626 54.840 -0.037 0.000 0.812 123 L CB 1.272 43.218 42.059 -0.187 0.000 1.264 123 L HN 0.692 nan 8.230 nan 0.000 0.439 124 D N 0.774 121.185 120.400 0.019 0.000 2.440 124 D HA 0.102 4.741 4.640 -0.000 0.000 0.269 124 D C 1.195 177.563 176.300 0.114 0.000 1.249 124 D CA -0.215 53.837 54.000 0.087 0.000 1.055 124 D CB 0.581 41.462 40.800 0.134 0.000 1.104 124 D HN 0.550 nan 8.370 nan 0.000 0.561 125 G N -1.897 106.983 108.800 0.133 0.000 2.471 125 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 125 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 125 G C 0.885 175.778 174.900 -0.011 0.000 1.125 125 G CA 0.586 45.727 45.100 0.067 0.000 0.775 125 G HN 0.598 nan 8.290 nan 0.000 0.548 126 H N -0.766 118.366 119.070 0.103 0.000 2.526 126 H HA 0.361 4.917 4.556 -0.000 0.000 0.274 126 H C 1.929 177.125 175.328 -0.221 0.000 0.999 126 H CA 0.254 56.322 56.048 0.034 0.000 1.157 126 H CB 0.438 30.267 29.762 0.112 0.000 1.407 126 H HN 0.333 nan 8.280 nan 0.000 0.568 127 G N 0.501 109.119 108.800 -0.304 0.000 2.148 127 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 127 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 127 G C -0.148 174.453 174.900 -0.498 0.000 0.981 127 G CA -0.096 44.519 45.100 -0.810 0.000 0.670 127 G HN 0.456 nan 8.290 nan 0.000 0.528 128 H N 0.270 119.276 119.070 -0.107 0.000 2.496 128 H HA 0.322 4.878 4.556 -0.000 0.000 0.342 128 H C 0.584 175.872 175.328 -0.066 0.000 1.170 128 H CA -0.790 55.219 56.048 -0.065 0.000 1.274 128 H CB 0.652 30.400 29.762 -0.024 0.000 1.538 128 H HN 0.115 nan 8.280 nan 0.000 0.542 129 N N 1.762 120.509 118.700 0.078 0.000 2.411 129 N HA -0.091 4.649 4.740 -0.000 0.000 0.261 129 N C 1.324 176.851 175.510 0.029 0.000 1.248 129 N CA 0.288 53.356 53.050 0.030 0.000 0.885 129 N CB 0.989 39.485 38.487 0.015 0.000 1.062 129 N HN 0.606 nan 8.380 nan 0.000 0.471 130 K N 2.479 122.900 120.400 0.035 0.000 2.057 130 K HA 0.039 4.358 4.320 -0.000 0.000 0.206 130 K C 0.118 176.729 176.600 0.018 0.000 1.050 130 K CA 0.923 57.232 56.287 0.036 0.000 0.935 130 K CB 0.201 32.732 32.500 0.053 0.000 0.715 130 K HN 0.528 nan 8.250 nan 0.000 0.439 131 I N 1.977 122.580 120.570 0.056 0.000 2.378 131 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 131 I C -0.737 175.389 176.117 0.015 0.000 0.992 131 I CA -0.728 60.629 61.300 0.095 0.000 1.154 131 I CB 1.843 40.005 38.000 0.270 0.000 1.315 131 I HN -0.015 nan 8.210 nan 0.000 0.448 132 K N 6.741 127.045 120.400 -0.160 0.000 2.477 132 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 132 K C -2.742 173.403 176.600 -0.758 0.000 0.952 132 K CA -1.839 54.182 56.287 -0.443 0.000 0.826 132 K CB 2.431 34.715 32.500 -0.359 0.000 1.331 132 K HN 0.229 nan 8.250 nan 0.000 0.437 133 P HA -0.018 nan 4.420 nan 0.000 0.268 133 P C 0.275 177.256 177.300 -0.532 0.000 1.205 133 P CA 0.107 62.471 63.100 -1.227 0.000 0.771 133 P CB 0.686 31.725 31.700 -1.102 0.000 0.858 134 M N 3.197 122.612 119.600 -0.309 0.000 2.213 134 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 134 M C 1.961 178.203 176.300 -0.096 0.000 1.062 134 M CA 1.941 57.152 55.300 -0.148 0.000 1.105 134 M CB -0.306 32.279 32.600 -0.026 0.000 1.385 134 M HN 0.306 nan 8.290 nan 0.000 0.417 135 K N -0.483 119.849 120.400 -0.114 0.000 2.209 135 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 135 K C 1.306 177.853 176.600 -0.088 0.000 1.048 135 K CA 1.506 57.750 56.287 -0.071 0.000 0.940 135 K CB -0.373 32.090 32.500 -0.061 0.000 0.729 135 K HN 0.319 nan 8.250 nan 0.000 0.451 136 A N 0.741 123.468 122.820 -0.156 0.000 2.308 136 A HA 0.445 4.764 4.320 -0.000 0.000 0.217 136 A C 0.733 178.238 177.584 -0.131 0.000 1.216 136 A CA 0.008 51.958 52.037 -0.146 0.000 0.864 136 A CB 0.160 19.041 19.000 -0.197 0.000 0.902 136 A HN 0.366 nan 8.150 nan 0.000 0.499 137 A N 0.841 123.593 122.820 -0.114 0.000 2.444 137 A HA 0.660 4.980 4.320 -0.000 0.000 0.332 137 A C 0.568 178.236 177.584 0.140 0.000 1.430 137 A CA 0.093 52.086 52.037 -0.074 0.000 0.975 137 A CB -0.437 18.392 19.000 -0.286 0.000 1.147 137 A HN 1.049 nan 8.150 nan 0.000 0.524 138 A N 1.834 124.721 122.820 0.112 0.000 2.548 138 A HA 0.470 4.790 4.320 -0.000 0.000 0.247 138 A C 1.636 179.318 177.584 0.164 0.000 1.067 138 A CA 0.863 52.961 52.037 0.102 0.000 0.757 138 A CB -0.521 18.498 19.000 0.033 0.000 0.996 138 A HN 2.593 nan 8.150 nan 0.000 0.504 139 G N 1.586 110.447 108.800 0.102 0.000 2.253 139 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 139 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 139 G C 0.099 175.034 174.900 0.059 0.000 0.998 139 G CA 0.351 45.472 45.100 0.035 0.000 0.621 139 G HN 0.693 nan 8.290 nan 0.000 0.524 140 F N 3.546 123.535 119.950 0.065 0.000 2.443 140 F HA 0.621 5.147 4.527 -0.000 0.000 0.353 140 F C 1.229 177.091 175.800 0.104 0.000 1.101 140 F CA 0.591 58.604 58.000 0.021 0.000 1.226 140 F CB 0.720 39.697 39.000 -0.040 0.000 1.140 140 F HN 0.457 nan 8.300 nan 0.000 0.557 141 H N -0.240 118.902 119.070 0.119 0.000 3.014 141 H HA 0.408 4.964 4.556 -0.000 0.000 0.337 141 H C -1.456 173.916 175.328 0.074 0.000 1.320 141 H CA -1.209 54.884 56.048 0.075 0.000 1.128 141 H CB 0.345 30.120 29.762 0.022 0.000 1.862 141 H HN 0.256 nan 8.280 nan 0.000 0.536 142 V N 2.409 122.400 119.914 0.129 0.000 2.529 142 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 142 V C 1.383 177.542 176.094 0.108 0.000 1.028 142 V CA 1.045 63.388 62.300 0.073 0.000 1.074 142 V CB 0.866 32.740 31.823 0.085 0.000 0.958 142 V HN 0.915 nan 8.190 nan 0.000 0.481 143 S N 2.737 118.447 115.700 0.016 0.000 2.505 143 S HA 0.648 5.118 4.470 -0.000 0.000 0.216 143 S C 0.410 175.036 174.600 0.044 0.000 1.018 143 S CA 0.303 58.529 58.200 0.042 0.000 0.911 143 S CB 0.598 63.765 63.200 -0.055 0.000 0.818 143 S HN 1.354 nan 8.310 nan 0.000 0.497 144 A N -0.336 122.504 122.820 0.034 0.000 2.583 144 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 144 A C 0.190 177.791 177.584 0.029 0.000 1.045 144 A CA -0.167 51.888 52.037 0.030 0.000 0.672 144 A CB 0.296 19.308 19.000 0.021 0.000 1.283 144 A HN 1.801 nan 8.150 nan 0.000 0.419 145 G N 0.130 108.946 108.800 0.028 0.000 2.757 145 G HA2 0.352 4.312 3.960 -0.000 0.000 0.638 145 G HA3 0.352 4.312 3.960 -0.000 0.000 0.638 145 G C -0.365 174.554 174.900 0.032 0.000 1.344 145 G CA 0.065 45.182 45.100 0.027 0.000 0.855 145 G HN 1.935 nan 8.290 nan 0.000 0.537 146 K N 0.379 120.798 120.400 0.031 0.000 2.379 146 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 146 K C 0.521 177.145 176.600 0.041 0.000 1.044 146 K CA -0.239 56.069 56.287 0.034 0.000 0.974 146 K CB 0.493 33.012 32.500 0.032 0.000 0.962 146 K HN 0.680 nan 8.250 nan 0.000 0.474 147 N N 6.092 124.818 118.700 0.043 0.000 2.420 147 N HA 0.109 4.848 4.740 -0.000 0.000 0.262 147 N C -1.915 173.625 175.510 0.050 0.000 1.144 147 N CA -1.986 51.094 53.050 0.050 0.000 0.952 147 N CB 0.972 39.490 38.487 0.052 0.000 1.081 147 N HN 0.461 nan 8.380 nan 0.000 0.480 148 P HA 0.050 nan 4.420 nan 0.000 0.236 148 P C 0.362 177.697 177.300 0.059 0.000 1.177 148 P CA 0.363 63.498 63.100 0.058 0.000 0.773 148 P CB 0.341 32.081 31.700 0.066 0.000 0.878 149 I N 0.537 121.144 120.570 0.062 0.000 2.662 149 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 149 I C 1.634 177.780 176.117 0.048 0.000 1.161 149 I CA 1.288 62.624 61.300 0.061 0.000 1.415 149 I CB -0.335 37.703 38.000 0.063 0.000 1.385 149 I HN 0.171 nan 8.210 nan 0.000 0.552 150 G N 5.175 114.001 108.800 0.044 0.000 2.232 150 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 150 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 150 G C 0.205 175.122 174.900 0.029 0.000 0.996 150 G CA -0.629 44.491 45.100 0.033 0.000 0.626 150 G HN 0.442 nan 8.290 nan 0.000 0.509 151 L N 3.135 124.378 121.223 0.034 0.000 2.426 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 151 L C -1.308 175.576 176.870 0.023 0.000 1.169 151 L CA -1.743 53.115 54.840 0.031 0.000 0.836 151 L CB 0.630 42.713 42.059 0.039 0.000 1.112 151 L HN 0.043 nan 8.230 nan 0.000 0.465 152 P HA 0.080 nan 4.420 nan 0.000 0.272 152 P C -0.917 176.382 177.300 -0.003 0.000 1.223 152 P CA -0.209 62.889 63.100 -0.004 0.000 0.784 152 P CB 1.077 32.773 31.700 -0.007 0.000 0.923 153 V N 3.604 123.493 119.914 -0.042 0.000 2.417 153 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 153 V C 0.637 176.651 176.094 -0.133 0.000 1.024 153 V CA -0.556 61.712 62.300 -0.054 0.000 0.861 153 V CB 1.163 32.956 31.823 -0.050 0.000 0.985 153 V HN 0.526 nan 8.190 nan 0.000 0.436 154 R N 2.703 123.165 120.500 -0.063 0.000 2.494 154 R HA 0.690 5.030 4.340 -0.000 0.000 0.305 154 R C 0.269 176.490 176.300 -0.132 0.000 0.959 154 R CA -0.275 55.791 56.100 -0.056 0.000 0.864 154 R CB 1.773 32.142 30.300 0.115 0.000 1.159 154 R HN 0.887 nan 8.270 nan 0.000 0.446 155 G N 0.756 109.496 108.800 -0.100 0.000 2.537 155 G HA2 0.148 4.108 3.960 -0.000 0.000 0.297 155 G HA3 0.148 4.108 3.960 -0.000 0.000 0.297 155 G C 0.945 175.819 174.900 -0.044 0.000 1.310 155 G CA -0.391 44.708 45.100 -0.002 0.000 1.027 155 G HN 0.951 nan 8.290 nan 0.000 0.505 156 C N -0.967 118.341 119.300 0.014 0.000 2.456 156 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 156 C C 1.683 176.742 174.990 0.115 0.000 1.427 156 C CA 0.699 59.773 59.018 0.094 0.000 1.778 156 C CB -0.902 26.886 27.740 0.081 0.000 1.842 156 C HN 0.638 nan 8.230 nan 0.000 0.531 157 D N 1.105 121.558 120.400 0.088 0.000 2.352 157 D HA -0.014 4.626 4.640 -0.000 0.000 0.232 157 D C 1.190 177.534 176.300 0.073 0.000 1.055 157 D CA 0.057 54.100 54.000 0.073 0.000 0.891 157 D CB -0.772 40.063 40.800 0.058 0.000 0.897 157 D HN 0.681 nan 8.370 nan 0.000 0.529 158 L N -1.119 120.169 121.223 0.108 0.000 4.040 158 L HA -0.205 4.135 4.340 -0.000 0.000 0.410 158 L C -0.382 176.520 176.870 0.053 0.000 1.187 158 L CA 0.833 55.737 54.840 0.107 0.000 0.956 158 L CB -1.569 40.540 42.059 0.082 0.000 2.022 158 L HN 0.172 nan 8.230 nan 0.000 0.897 159 E N 0.544 120.759 120.200 0.026 0.000 2.212 159 E HA 0.518 4.867 4.350 -0.000 0.000 0.270 159 E C 0.167 176.732 176.600 -0.059 0.000 0.956 159 E CA -0.990 55.404 56.400 -0.011 0.000 0.825 159 E CB 2.112 31.803 29.700 -0.015 0.000 1.167 159 E HN -0.047 nan 8.360 nan 0.000 0.400 160 I N 1.855 122.381 120.570 -0.073 0.000 2.452 160 I HA 0.042 4.211 4.170 -0.000 0.000 0.287 160 I C 1.170 177.162 176.117 -0.209 0.000 1.079 160 I CA 0.136 61.362 61.300 -0.123 0.000 1.387 160 I CB 0.299 38.252 38.000 -0.078 0.000 1.404 160 I HN 0.593 nan 8.210 nan 0.000 0.522 161 A N 4.835 127.417 122.820 -0.397 0.000 2.095 161 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 161 A C 1.072 178.413 177.584 -0.404 0.000 1.162 161 A CA 0.906 52.582 52.037 -0.602 0.000 0.753 161 A CB 0.076 18.082 19.000 -1.657 0.000 0.840 161 A HN 0.879 nan 8.150 nan 0.000 0.468 162 G N -0.631 108.000 108.800 -0.281 0.000 2.399 162 G HA2 0.427 4.386 3.960 -0.000 0.000 0.256 162 G HA3 0.427 4.386 3.960 -0.000 0.000 0.256 162 G C -1.536 173.315 174.900 -0.082 0.000 1.236 162 G CA -0.203 44.812 45.100 -0.141 0.000 0.914 162 G HN 0.688 nan 8.290 nan 0.000 0.482 163 K N -0.877 119.504 120.400 -0.031 0.000 2.502 163 K HA 0.727 5.047 4.320 -0.000 0.000 0.257 163 K C -1.077 175.541 176.600 0.029 0.000 0.938 163 K CA -0.934 55.352 56.287 -0.001 0.000 0.819 163 K CB 2.649 35.150 32.500 0.001 0.000 1.333 163 K HN 0.436 nan 8.250 nan 0.000 0.434 164 V N 2.755 122.695 119.914 0.044 0.000 2.508 164 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 164 V C 1.022 177.156 176.094 0.068 0.000 1.041 164 V CA -0.158 62.183 62.300 0.068 0.000 1.016 164 V CB 0.924 32.792 31.823 0.075 0.000 0.984 164 V HN 0.771 nan 8.190 nan 0.000 0.478 165 V N -0.168 119.796 119.914 0.084 0.000 3.556 165 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 165 V C 0.190 176.345 176.094 0.101 0.000 1.422 165 V CA 0.358 62.706 62.300 0.080 0.000 1.038 165 V CB 0.594 32.460 31.823 0.071 0.000 0.850 165 V HN 0.786 nan 8.190 nan 0.000 0.437 166 D N -0.833 119.651 120.400 0.141 0.000 2.755 166 D HA 0.457 5.097 4.640 -0.000 0.000 0.277 166 D C -1.505 174.925 176.300 0.217 0.000 1.261 166 D CA -0.443 53.649 54.000 0.154 0.000 0.759 166 D CB 2.086 42.974 40.800 0.146 0.000 1.279 166 D HN 0.142 nan 8.370 nan 0.000 0.420 167 I N 1.339 122.021 120.570 0.188 0.000 2.359 167 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 167 I C -0.254 176.038 176.117 0.292 0.000 0.987 167 I CA -0.761 60.676 61.300 0.229 0.000 1.225 167 I CB 0.925 39.007 38.000 0.137 0.000 1.366 167 I HN 0.178 nan 8.210 nan 0.000 0.466 168 W N 6.873 128.224 121.300 0.086 0.000 2.368 168 W HA 0.383 5.043 4.660 -0.000 0.000 0.316 168 W C -0.026 176.532 176.519 0.064 0.000 1.375 168 W CA -0.670 56.731 57.345 0.092 0.000 1.261 168 W CB 0.023 29.588 29.460 0.176 0.000 1.298 168 W HN 0.160 nan 8.180 nan 0.000 0.539 169 V N 0.868 120.829 119.914 0.078 0.000 2.513 169 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 169 V C -0.180 175.862 176.094 -0.086 0.000 1.035 169 V CA -1.142 61.128 62.300 -0.049 0.000 0.889 169 V CB 1.980 33.659 31.823 -0.241 0.000 0.988 169 V HN 0.453 nan 8.190 nan 0.000 0.440 170 D N 3.103 123.478 120.400 -0.042 0.000 2.338 170 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 170 D C 1.022 177.255 176.300 -0.113 0.000 1.237 170 D CA 0.159 54.136 54.000 -0.038 0.000 0.883 170 D CB 1.206 42.013 40.800 0.012 0.000 1.087 170 D HN 0.623 nan 8.370 nan 0.000 0.485 171 I N 5.754 126.219 120.570 -0.176 0.000 2.133 171 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 171 I C -0.538 175.636 176.117 0.096 0.000 1.074 171 I CA 0.473 61.651 61.300 -0.202 0.000 1.342 171 I CB -1.109 36.760 38.000 -0.218 0.000 1.053 171 I HN 0.404 nan 8.210 nan 0.000 0.404 172 P HA -0.221 nan 4.420 nan 0.000 0.216 172 P C 1.270 178.634 177.300 0.107 0.000 1.150 172 P CA 1.716 64.886 63.100 0.116 0.000 0.837 172 P CB -0.065 31.696 31.700 0.102 0.000 0.786 173 E N -0.764 119.486 120.200 0.083 0.000 2.479 173 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 173 E C -0.046 176.609 176.600 0.092 0.000 1.049 173 E CA -0.093 56.350 56.400 0.073 0.000 0.870 173 E CB -0.229 29.499 29.700 0.047 0.000 0.944 173 E HN 0.067 nan 8.360 nan 0.000 0.492 174 Q N 0.203 120.092 119.800 0.147 0.000 2.454 174 Q HA -0.213 4.126 4.340 -0.000 0.000 0.341 174 Q C -0.600 175.477 176.000 0.128 0.000 1.437 174 Q CA 1.143 57.084 55.803 0.232 0.000 0.935 174 Q CB -1.889 26.977 28.738 0.213 0.000 1.164 174 Q HN 0.423 nan 8.270 nan 0.000 0.373 175 M N -2.688 116.957 119.600 0.076 0.000 2.484 175 M HA 0.797 5.276 4.480 -0.000 0.000 0.289 175 M C -0.920 175.397 176.300 0.028 0.000 1.206 175 M CA -0.742 54.584 55.300 0.043 0.000 0.892 175 M CB 1.938 34.552 32.600 0.022 0.000 1.712 175 M HN 0.081 nan 8.290 nan 0.000 0.462 176 A N 2.485 125.322 122.820 0.028 0.000 2.454 176 A HA 0.462 4.782 4.320 -0.000 0.000 0.260 176 A C 0.400 177.978 177.584 -0.010 0.000 1.106 176 A CA -0.397 51.661 52.037 0.035 0.000 0.780 176 A CB 0.115 19.141 19.000 0.042 0.000 1.044 176 A HN 1.014 nan 8.150 nan 0.000 0.498 177 R N 1.059 121.559 120.500 0.001 0.000 2.257 177 R HA 0.262 4.602 4.340 -0.000 0.000 0.195 177 R C -0.894 175.105 176.300 -0.502 0.000 0.921 177 R CA 0.656 56.627 56.100 -0.215 0.000 1.069 177 R CB 0.425 30.634 30.300 -0.151 0.000 1.115 177 R HN 0.695 nan 8.270 nan 0.000 0.571 178 F N 0.237 120.235 119.950 0.081 0.000 2.599 178 F HA 0.442 4.969 4.527 -0.000 0.000 0.311 178 F C -0.382 175.459 175.800 0.068 0.000 1.076 178 F CA -0.951 57.058 58.000 0.016 0.000 0.937 178 F CB 1.516 40.440 39.000 -0.127 0.000 1.282 178 F HN -0.304 nan 8.300 nan 0.000 0.460 179 L N 1.526 122.882 121.223 0.222 0.000 2.307 179 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 179 L C -0.186 176.763 176.870 0.132 0.000 1.051 179 L CA -0.572 54.378 54.840 0.183 0.000 0.804 179 L CB 1.639 43.779 42.059 0.134 0.000 1.197 179 L HN 0.647 nan 8.230 nan 0.000 0.431 180 E N 2.490 122.789 120.200 0.164 0.000 2.146 180 E HA 0.400 4.749 4.350 -0.000 0.000 0.282 180 E C -1.468 175.191 176.600 0.099 0.000 0.989 180 E CA -0.571 55.886 56.400 0.094 0.000 0.799 180 E CB 1.508 31.359 29.700 0.251 0.000 1.088 180 E HN 0.299 nan 8.360 nan 0.000 0.397 181 V N 4.789 124.745 119.914 0.070 0.000 2.448 181 V HA 0.216 4.336 4.120 -0.000 0.000 0.295 181 V C -0.098 176.032 176.094 0.060 0.000 1.025 181 V CA -0.750 61.600 62.300 0.083 0.000 0.859 181 V CB 1.524 33.431 31.823 0.140 0.000 0.988 181 V HN 0.739 nan 8.190 nan 0.000 0.431 182 E N 4.487 124.713 120.200 0.043 0.000 2.259 182 E HA 0.525 4.875 4.350 -0.000 0.000 0.281 182 E C -0.933 175.673 176.600 0.009 0.000 1.027 182 E CA -0.465 55.951 56.400 0.026 0.000 0.838 182 E CB 1.012 30.726 29.700 0.023 0.000 1.066 182 E HN 0.575 nan 8.360 nan 0.000 0.401 183 L N 3.626 124.854 121.223 0.009 0.000 2.440 183 L HA 0.280 4.620 4.340 -0.000 0.000 0.262 183 L C 1.409 178.271 176.870 -0.013 0.000 1.072 183 L CA -0.786 54.051 54.840 -0.006 0.000 0.798 183 L CB 0.340 42.409 42.059 0.016 0.000 1.307 183 L HN 0.545 nan 8.230 nan 0.000 0.475 184 K N 0.915 121.303 120.400 -0.020 0.000 2.152 184 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 184 K C 1.296 177.891 176.600 -0.009 0.000 1.048 184 K CA 1.698 57.974 56.287 -0.017 0.000 0.933 184 K CB -0.177 32.312 32.500 -0.019 0.000 0.721 184 K HN 0.723 nan 8.250 nan 0.000 0.447 185 D N -1.945 118.452 120.400 -0.005 0.000 2.349 185 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 185 D C 1.104 177.402 176.300 -0.003 0.000 1.029 185 D CA 0.796 54.794 54.000 -0.004 0.000 0.879 185 D CB -0.042 40.756 40.800 -0.004 0.000 0.906 185 D HN 0.305 nan 8.370 nan 0.000 0.528 186 G N 0.081 108.880 108.800 -0.002 0.000 2.195 186 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 186 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 186 G C 0.476 175.378 174.900 0.003 0.000 0.984 186 G CA 0.494 45.595 45.100 0.001 0.000 0.633 186 G HN 0.838 nan 8.290 nan 0.000 0.525 187 S N -0.072 115.628 115.700 -0.001 0.000 2.645 187 S HA 0.773 5.243 4.470 -0.000 0.000 0.266 187 S C 0.244 174.844 174.600 0.000 0.000 1.258 187 S CA 0.791 58.989 58.200 -0.005 0.000 0.990 187 S CB 1.887 65.078 63.200 -0.016 0.000 0.967 187 S HN 1.727 nan 8.310 nan 0.000 0.556 188 T N -1.149 113.400 114.554 -0.008 0.000 2.916 188 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 188 T C -0.934 173.737 174.700 -0.049 0.000 1.055 188 T CA -1.117 60.980 62.100 -0.005 0.000 1.009 188 T CB 1.384 70.263 68.868 0.018 0.000 1.118 188 T HN 0.667 nan 8.240 nan 0.000 0.497 189 R N 0.686 121.155 120.500 -0.052 0.000 2.808 189 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 189 R C -1.004 175.196 176.300 -0.166 0.000 0.995 189 R CA -0.936 55.091 56.100 -0.122 0.000 0.917 189 R CB 1.770 32.026 30.300 -0.073 0.000 1.217 189 R HN 0.702 nan 8.270 nan 0.000 0.471 190 L N 2.278 123.327 121.223 -0.290 0.000 2.307 190 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 190 L C -0.405 176.414 176.870 -0.085 0.000 1.051 190 L CA -0.874 53.775 54.840 -0.318 0.000 0.804 190 L CB 0.888 42.481 42.059 -0.776 0.000 1.197 190 L HN 0.227 nan 8.230 nan 0.000 0.431 191 L N 4.828 126.093 121.223 0.069 0.000 2.333 191 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 191 L C -2.253 174.741 176.870 0.206 0.000 1.004 191 L CA -1.496 53.411 54.840 0.112 0.000 0.820 191 L CB 1.821 43.924 42.059 0.073 0.000 1.247 191 L HN 0.309 nan 8.230 nan 0.000 0.416 192 P HA 0.039 nan 4.420 nan 0.000 0.265 192 P C 0.420 177.654 177.300 -0.110 0.000 1.193 192 P CA -0.222 62.811 63.100 -0.111 0.000 0.765 192 P CB 0.585 32.230 31.700 -0.092 0.000 0.823 193 M N 3.180 122.659 119.600 -0.201 0.000 2.296 193 M HA -0.164 4.315 4.480 -0.000 0.000 0.265 193 M C 1.274 177.535 176.300 -0.065 0.000 1.064 193 M CA 1.949 57.194 55.300 -0.093 0.000 1.109 193 M CB -0.731 31.807 32.600 -0.104 0.000 1.396 193 M HN 0.256 nan 8.290 nan 0.000 0.430 194 Q N -1.096 118.648 119.800 -0.093 0.000 2.472 194 Q HA 0.099 4.439 4.340 -0.000 0.000 0.208 194 Q C 0.612 176.594 176.000 -0.031 0.000 0.958 194 Q CA 0.758 56.526 55.803 -0.057 0.000 0.932 194 Q CB -0.017 28.680 28.738 -0.069 0.000 1.007 194 Q HN 0.396 nan 8.270 nan 0.000 0.508 195 M N 0.049 119.633 119.600 -0.026 0.000 2.496 195 M HA 0.261 4.741 4.480 -0.000 0.000 0.330 195 M C -0.355 175.952 176.300 0.012 0.000 1.133 195 M CA -0.103 55.192 55.300 -0.009 0.000 0.964 195 M CB 0.524 33.113 32.600 -0.018 0.000 1.401 195 M HN -0.026 nan 8.290 nan 0.000 0.520 196 V N -1.945 117.984 119.914 0.024 0.000 2.914 196 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 196 V C -0.691 175.440 176.094 0.060 0.000 1.084 196 V CA -0.946 61.384 62.300 0.051 0.000 0.963 196 V CB 3.125 34.984 31.823 0.061 0.000 1.025 196 V HN 0.224 nan 8.190 nan 0.000 0.432 197 K N 2.612 123.066 120.400 0.091 0.000 2.425 197 K HA 0.616 4.936 4.320 -0.000 0.000 0.259 197 K C -1.285 175.369 176.600 0.089 0.000 0.978 197 K CA -0.583 55.759 56.287 0.091 0.000 0.883 197 K CB 1.819 34.392 32.500 0.122 0.000 1.110 197 K HN 0.758 nan 8.250 nan 0.000 0.436 198 V N 5.426 125.379 119.914 0.065 0.000 2.427 198 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 198 V C 0.203 176.328 176.094 0.051 0.000 1.046 198 V CA -0.135 62.201 62.300 0.059 0.000 0.970 198 V CB 0.881 32.733 31.823 0.050 0.000 1.001 198 V HN 0.778 nan 8.190 nan 0.000 0.476 199 Q N 2.498 122.330 119.800 0.053 0.000 2.385 199 Q HA 0.364 4.704 4.340 -0.000 0.000 0.262 199 Q C 1.279 177.299 176.000 0.033 0.000 1.050 199 Q CA -0.175 55.651 55.803 0.039 0.000 0.903 199 Q CB 1.481 30.242 28.738 0.037 0.000 1.325 199 Q HN 0.750 nan 8.270 nan 0.000 0.485 200 S N 0.141 115.856 115.700 0.025 0.000 2.423 200 S HA -0.131 4.338 4.470 -0.000 0.000 0.231 200 S C 0.957 175.570 174.600 0.023 0.000 1.014 200 S CA 1.647 59.860 58.200 0.022 0.000 0.965 200 S CB -0.199 63.010 63.200 0.016 0.000 0.785 200 S HN 0.757 nan 8.310 nan 0.000 0.495 201 N N 1.334 120.048 118.700 0.024 0.000 2.159 201 N HA 0.164 4.903 4.740 -0.000 0.000 0.217 201 N C 0.070 175.598 175.510 0.030 0.000 1.223 201 N CA -0.405 52.659 53.050 0.023 0.000 0.896 201 N CB 0.195 38.693 38.487 0.017 0.000 1.064 201 N HN 0.785 nan 8.380 nan 0.000 0.518 202 R N -1.841 118.684 120.500 0.040 0.000 2.741 202 R HA 0.563 4.903 4.340 -0.000 0.000 0.276 202 R C -2.057 174.284 176.300 0.069 0.000 1.028 202 R CA -0.896 55.236 56.100 0.052 0.000 0.865 202 R CB 0.686 31.024 30.300 0.064 0.000 1.268 202 R HN -0.203 nan 8.270 nan 0.000 0.475 203 V N 1.417 121.376 119.914 0.076 0.000 2.384 203 V HA 0.323 4.442 4.120 -0.000 0.000 0.287 203 V C -0.823 175.347 176.094 0.126 0.000 1.020 203 V CA -0.649 61.708 62.300 0.095 0.000 0.850 203 V CB 0.993 32.865 31.823 0.083 0.000 0.987 203 V HN 0.721 nan 8.190 nan 0.000 0.436 204 H N 3.750 122.854 119.070 0.056 0.000 2.467 204 H HA 0.668 5.224 4.556 -0.000 0.000 0.326 204 H C -0.880 174.502 175.328 0.090 0.000 1.094 204 H CA -0.391 55.696 56.048 0.066 0.000 1.253 204 H CB 1.718 31.508 29.762 0.046 0.000 1.439 204 H HN 0.405 nan 8.280 nan 0.000 0.479 205 V N 6.736 126.419 119.914 -0.385 0.000 2.304 205 V HA 0.075 4.195 4.120 -0.000 0.000 0.278 205 V C 1.216 177.151 176.094 -0.265 0.000 1.018 205 V CA -0.680 61.522 62.300 -0.164 0.000 0.814 205 V CB 0.976 32.844 31.823 0.076 0.000 1.021 205 V HN 0.943 nan 8.190 nan 0.000 0.440 206 N N 4.005 122.652 118.700 -0.089 0.000 2.244 206 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 206 N C 1.805 177.316 175.510 0.000 0.000 1.016 206 N CA 1.439 54.505 53.050 0.026 0.000 0.866 206 N CB 0.362 38.921 38.487 0.119 0.000 0.980 206 N HN 0.748 nan 8.380 nan 0.000 0.430 207 A N 0.959 123.763 122.820 -0.025 0.000 2.015 207 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 207 A C 1.008 178.555 177.584 -0.061 0.000 1.163 207 A CA 0.751 52.761 52.037 -0.046 0.000 0.646 207 A CB -0.014 18.949 19.000 -0.062 0.000 0.806 207 A HN 0.278 nan 8.150 nan 0.000 0.448 208 L N 0.002 121.194 121.223 -0.053 0.000 2.381 208 L HA 0.382 4.721 4.340 -0.000 0.000 0.268 208 L C 0.065 177.010 176.870 0.124 0.000 0.997 208 L CA -0.799 54.020 54.840 -0.035 0.000 0.818 208 L CB 2.325 44.237 42.059 -0.245 0.000 1.310 208 L HN 0.238 nan 8.230 nan 0.000 0.416 209 S N -0.504 115.277 115.700 0.135 0.000 2.632 209 S HA 0.169 4.639 4.470 -0.000 0.000 0.271 209 S C 1.162 175.945 174.600 0.305 0.000 1.260 209 S CA -0.106 58.197 58.200 0.173 0.000 1.010 209 S CB 1.612 64.875 63.200 0.105 0.000 0.965 209 S HN 0.760 nan 8.310 nan 0.000 0.534 210 S N 0.700 116.517 115.700 0.195 0.000 2.383 210 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 210 S C 1.410 176.125 174.600 0.191 0.000 1.030 210 S CA 1.378 59.641 58.200 0.105 0.000 1.002 210 S CB -1.071 62.100 63.200 -0.048 0.000 0.829 210 S HN 0.913 nan 8.310 nan 0.000 0.467 211 D N 1.527 122.017 120.400 0.150 0.000 2.350 211 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 211 D C 1.696 178.102 176.300 0.177 0.000 0.968 211 D CA 0.637 54.716 54.000 0.131 0.000 0.894 211 D CB -0.305 40.547 40.800 0.087 0.000 0.909 211 D HN 0.491 nan 8.370 nan 0.000 0.520 212 L N -1.020 120.349 121.223 0.245 0.000 2.607 212 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 212 L C 1.655 178.683 176.870 0.263 0.000 1.123 212 L CA -0.270 54.711 54.840 0.234 0.000 0.890 212 L CB -0.172 41.977 42.059 0.149 0.000 1.103 212 L HN -0.177 nan 8.230 nan 0.000 0.468 213 F N 0.883 120.886 119.950 0.090 0.000 2.186 213 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 213 F C 2.611 178.406 175.800 -0.008 0.000 1.090 213 F CA 1.250 59.281 58.000 0.051 0.000 1.307 213 F CB -0.543 38.469 39.000 0.019 0.000 1.019 213 F HN 0.053 nan 8.300 nan 0.000 0.489 214 A N -0.027 122.894 122.820 0.170 0.000 1.978 214 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 214 A C 2.495 180.052 177.584 -0.045 0.000 1.170 214 A CA 1.706 53.773 52.037 0.050 0.000 0.636 214 A CB -1.518 17.512 19.000 0.049 0.000 0.810 214 A HN 0.394 nan 8.150 nan 0.000 0.448 215 G N -0.590 108.183 108.800 -0.046 0.000 2.650 215 G HA2 0.190 4.150 3.960 -0.000 0.000 0.214 215 G HA3 0.190 4.150 3.960 -0.000 0.000 0.214 215 G C 0.620 175.070 174.900 -0.750 0.000 1.136 215 G CA -0.122 44.864 45.100 -0.191 0.000 0.789 215 G HN 0.480 nan 8.290 nan 0.000 0.536 216 I N 2.131 122.249 120.570 -0.753 0.000 2.828 216 I HA 0.037 4.207 4.170 -0.000 0.000 0.292 216 I C -1.907 173.865 176.117 -0.575 0.000 1.206 216 I CA -1.362 59.406 61.300 -0.887 0.000 1.420 216 I CB 0.683 38.436 38.000 -0.411 0.000 1.368 216 I HN -0.059 nan 8.210 nan 0.000 0.556 217 P HA -0.021 nan 4.420 nan 0.000 0.264 217 P C -0.225 176.893 177.300 -0.303 0.000 1.183 217 P CA 0.023 62.899 63.100 -0.372 0.000 0.763 217 P CB 0.327 31.812 31.700 -0.358 0.000 0.807 218 T N 1.079 115.485 114.554 -0.247 0.000 2.899 218 T HA 0.590 4.939 4.350 -0.000 0.000 0.284 218 T C 0.476 175.046 174.700 -0.217 0.000 1.004 218 T CA -0.822 61.151 62.100 -0.212 0.000 1.043 218 T CB 0.417 69.191 68.868 -0.156 0.000 1.013 218 T HN 0.330 nan 8.240 nan 0.000 0.518 219 I N -1.187 119.256 120.570 -0.211 0.000 2.577 219 I HA 0.510 4.680 4.170 -0.000 0.000 0.305 219 I C 1.001 177.047 176.117 -0.118 0.000 0.986 219 I CA -1.238 59.948 61.300 -0.191 0.000 1.189 219 I CB 1.712 39.564 38.000 -0.247 0.000 1.355 219 I HN 0.570 nan 8.210 nan 0.000 0.476 220 K N 2.054 122.398 120.400 -0.094 0.000 2.103 220 K HA 0.079 4.398 4.320 -0.000 0.000 0.204 220 K C 0.221 176.803 176.600 -0.030 0.000 1.052 220 K CA 0.941 57.192 56.287 -0.060 0.000 0.945 220 K CB 0.102 32.569 32.500 -0.055 0.000 0.722 220 K HN 0.734 nan 8.250 nan 0.000 0.443 221 S N 0.346 116.041 115.700 -0.009 0.000 2.513 221 S HA 0.209 4.679 4.470 -0.000 0.000 0.299 221 S C -2.100 172.548 174.600 0.079 0.000 1.087 221 S CA -1.295 56.919 58.200 0.024 0.000 1.012 221 S CB 1.939 65.153 63.200 0.023 0.000 1.044 221 S HN 0.019 nan 8.310 nan 0.000 0.485 222 P HA -0.042 nan 4.420 nan 0.000 0.226 222 P C 0.898 178.324 177.300 0.210 0.000 1.153 222 P CA 1.040 64.226 63.100 0.143 0.000 0.777 222 P CB -0.216 31.527 31.700 0.072 0.000 0.794 223 T N -3.744 110.871 114.554 0.102 0.000 3.040 223 T HA 0.231 4.580 4.350 -0.000 0.000 0.266 223 T C 0.323 174.989 174.700 -0.055 0.000 1.005 223 T CA -0.432 61.619 62.100 -0.081 0.000 0.906 223 T CB -0.088 68.720 68.868 -0.101 0.000 1.082 223 T HN 0.336 nan 8.240 nan 0.000 0.531 224 E N -0.442 119.880 120.200 0.203 0.000 2.412 224 E HA 0.689 5.039 4.350 -0.000 0.000 0.279 224 E C -2.010 174.763 176.600 0.289 0.000 0.984 224 E CA -1.244 55.299 56.400 0.238 0.000 0.788 224 E CB 2.219 31.969 29.700 0.083 0.000 1.277 224 E HN 0.006 nan 8.360 nan 0.000 0.455 225 V N 1.396 121.433 119.914 0.205 0.000 2.709 225 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 225 V C -0.522 175.566 176.094 -0.010 0.000 1.062 225 V CA 0.160 62.451 62.300 -0.016 0.000 0.901 225 V CB 1.995 33.669 31.823 -0.248 0.000 1.003 225 V HN 0.955 nan 8.190 nan 0.000 0.425 226 T N 4.083 118.606 114.554 -0.051 0.000 2.874 226 T HA 0.424 4.773 4.350 -0.000 0.000 0.281 226 T C 1.259 175.942 174.700 -0.028 0.000 0.994 226 T CA -0.492 61.591 62.100 -0.029 0.000 1.015 226 T CB 1.268 70.112 68.868 -0.039 0.000 1.028 226 T HN 0.554 nan 8.240 nan 0.000 0.523 227 L N 0.843 122.066 121.223 0.001 0.000 2.083 227 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 227 L C 2.528 179.402 176.870 0.006 0.000 1.083 227 L CA 0.884 55.736 54.840 0.019 0.000 0.752 227 L CB -0.710 41.367 42.059 0.031 0.000 0.899 227 L HN 0.621 nan 8.230 nan 0.000 0.433 228 L N 0.138 121.351 121.223 -0.016 0.000 2.017 228 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 228 L C 2.388 179.175 176.870 -0.139 0.000 1.073 228 L CA 1.816 56.627 54.840 -0.049 0.000 0.745 228 L CB -0.450 41.569 42.059 -0.067 0.000 0.894 228 L HN 0.198 nan 8.230 nan 0.000 0.432 229 E N -0.522 119.585 120.200 -0.156 0.000 2.058 229 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 229 E C 2.056 178.544 176.600 -0.187 0.000 0.997 229 E CA 1.651 57.923 56.400 -0.214 0.000 0.801 229 E CB -0.200 29.370 29.700 -0.218 0.000 0.746 229 E HN 0.612 nan 8.360 nan 0.000 0.450 230 E N 0.608 120.739 120.200 -0.114 0.000 2.085 230 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 230 E C 1.719 178.345 176.600 0.044 0.000 0.994 230 E CA 1.320 57.713 56.400 -0.012 0.000 0.801 230 E CB -0.082 29.686 29.700 0.115 0.000 0.743 230 E HN 0.193 nan 8.360 nan 0.000 0.453 231 D N 0.282 120.703 120.400 0.035 0.000 2.117 231 D HA -0.089 4.550 4.640 -0.000 0.000 0.198 231 D C 1.744 178.104 176.300 0.100 0.000 0.982 231 D CA 0.997 55.057 54.000 0.100 0.000 0.828 231 D CB 0.157 41.049 40.800 0.154 0.000 0.967 231 D HN 0.010 nan 8.370 nan 0.000 0.464 232 K N -0.134 120.219 120.400 -0.079 0.000 2.026 232 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 232 K C 2.200 178.762 176.600 -0.064 0.000 1.048 232 K CA 0.779 56.934 56.287 -0.221 0.000 0.929 232 K CB -0.090 32.071 32.500 -0.565 0.000 0.713 232 K HN 0.195 nan 8.250 nan 0.000 0.439 233 I N 0.939 121.454 120.570 -0.092 0.000 2.099 233 I HA -0.385 3.785 4.170 -0.000 0.000 0.239 233 I C 2.537 178.703 176.117 0.082 0.000 1.066 233 I CA 1.192 62.463 61.300 -0.048 0.000 1.324 233 I CB -0.403 37.529 38.000 -0.113 0.000 1.037 233 I HN 0.253 nan 8.210 nan 0.000 0.401 234 C N 0.813 120.179 119.300 0.109 0.000 2.429 234 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 234 C C 2.970 178.028 174.990 0.113 0.000 1.262 234 C CA 1.013 60.100 59.018 0.115 0.000 1.733 234 C CB -1.847 25.959 27.740 0.110 0.000 2.010 234 C HN 0.707 nan 8.230 nan 0.000 0.483 235 G N -1.319 107.570 108.800 0.149 0.000 2.418 235 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 235 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 235 G C 1.407 176.409 174.900 0.170 0.000 1.158 235 G CA 1.033 46.235 45.100 0.169 0.000 0.771 235 G HN 0.597 nan 8.290 nan 0.000 0.545 236 Y N 1.088 121.430 120.300 0.070 0.000 2.128 236 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 236 Y C 2.866 178.767 175.900 0.002 0.000 1.154 236 Y CA 1.890 60.014 58.100 0.041 0.000 1.149 236 Y CB -0.240 38.214 38.460 -0.010 0.000 0.976 236 Y HN 0.043 nan 8.280 nan 0.000 0.505 237 V N 0.394 120.394 119.914 0.142 0.000 2.307 237 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 237 V C 2.682 178.744 176.094 -0.054 0.000 1.045 237 V CA 1.793 64.100 62.300 0.011 0.000 1.024 237 V CB -1.600 30.236 31.823 0.022 0.000 0.651 237 V HN 0.574 nan 8.190 nan 0.000 0.449 238 A N 0.687 123.497 122.820 -0.015 0.000 1.940 238 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 238 A C 2.410 179.957 177.584 -0.062 0.000 1.176 238 A CA 2.010 54.028 52.037 -0.031 0.000 0.631 238 A CB -1.282 17.715 19.000 -0.005 0.000 0.814 238 A HN 0.559 nan 8.150 nan 0.000 0.446 239 G N -0.689 108.078 108.800 -0.056 0.000 2.462 239 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 239 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 239 G C 1.424 176.272 174.900 -0.086 0.000 1.121 239 G CA 1.199 46.273 45.100 -0.043 0.000 0.758 239 G HN 0.741 nan 8.290 nan 0.000 0.559 240 G N 0.735 109.449 108.800 -0.144 0.000 2.443 240 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 240 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 240 G C 1.734 176.579 174.900 -0.091 0.000 1.131 240 G CA 0.535 45.561 45.100 -0.124 0.000 0.775 240 G HN 0.446 nan 8.290 nan 0.000 0.547 241 L N -0.397 120.763 121.223 -0.104 0.000 2.042 241 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 241 L C 2.850 179.640 176.870 -0.134 0.000 1.076 241 L CA 1.663 56.447 54.840 -0.094 0.000 0.749 241 L CB -0.298 41.711 42.059 -0.083 0.000 0.893 241 L HN 0.317 nan 8.230 nan 0.000 0.432 242 M N -1.507 117.946 119.600 -0.245 0.000 2.134 242 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 242 M C 1.923 178.056 176.300 -0.278 0.000 1.076 242 M CA 1.755 56.832 55.300 -0.371 0.000 1.143 242 M CB 0.019 32.177 32.600 -0.737 0.000 1.346 242 M HN 0.064 nan 8.290 nan 0.000 0.421 243 Y N -0.451 119.811 120.300 -0.063 0.000 2.511 243 Y HA 0.325 4.875 4.550 -0.000 0.000 0.279 243 Y C 2.006 177.871 175.900 -0.059 0.000 1.157 243 Y CA 0.455 58.517 58.100 -0.063 0.000 1.300 243 Y CB -0.489 37.920 38.460 -0.086 0.000 1.052 243 Y HN 0.340 nan 8.280 nan 0.000 0.529 244 A N -0.729 122.125 122.820 0.056 0.000 2.348 244 A HA 0.497 4.817 4.320 -0.000 0.000 0.224 244 A C 2.193 179.793 177.584 0.026 0.000 1.227 244 A CA 0.614 52.670 52.037 0.033 0.000 0.885 244 A CB -0.558 18.446 19.000 0.006 0.000 0.933 244 A HN 0.241 nan 8.150 nan 0.000 0.506 245 A N 1.944 124.773 122.820 0.015 0.000 1.917 245 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 245 A C 0.409 178.006 177.584 0.021 0.000 1.182 245 A CA 1.985 54.027 52.037 0.009 0.000 0.633 245 A CB -1.399 17.596 19.000 -0.009 0.000 0.819 245 A HN 0.494 nan 8.150 nan 0.000 0.448 246 P HA -0.109 nan 4.420 nan 0.000 0.222 246 P C 0.630 177.949 177.300 0.031 0.000 1.147 246 P CA 1.196 64.313 63.100 0.029 0.000 0.790 246 P CB -0.076 31.644 31.700 0.032 0.000 0.780 247 K N -0.522 119.900 120.400 0.036 0.000 2.404 247 K HA 0.078 4.397 4.320 -0.000 0.000 0.194 247 K C 1.150 177.777 176.600 0.045 0.000 1.023 247 K CA -0.182 56.129 56.287 0.041 0.000 1.094 247 K CB 0.177 32.705 32.500 0.047 0.000 0.841 247 K HN -0.009 nan 8.250 nan 0.000 0.523 248 R N 2.460 122.984 120.500 0.041 0.000 2.235 248 R HA 0.086 4.425 4.340 -0.000 0.000 0.338 248 R C -0.777 175.551 176.300 0.046 0.000 1.087 248 R CA -0.257 55.872 56.100 0.049 0.000 0.948 248 R CB 0.305 30.629 30.300 0.041 0.000 1.099 248 R HN -0.125 nan 8.270 nan 0.000 0.483 249 K N 2.315 122.747 120.400 0.054 0.000 2.448 249 K HA 0.072 4.391 4.320 -0.000 0.000 0.278 249 K C -0.395 176.229 176.600 0.039 0.000 1.009 249 K CA 0.389 56.703 56.287 0.043 0.000 0.995 249 K CB 1.029 33.556 32.500 0.045 0.000 0.917 249 K HN 0.561 nan 8.250 nan 0.000 0.481 250 S N 0.000 115.716 115.700 0.026 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.211 58.200 0.019 0.000 1.107 250 S CB 0.000 63.209 63.200 0.015 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517