REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aij_1_T DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.311 176.300 0.019 0.000 2.045 11 D CA 0.000 54.005 54.000 0.009 0.000 0.868 11 D CB 0.000 40.806 40.800 0.010 0.000 0.688 12 L N -0.207 121.027 121.223 0.018 0.000 2.012 12 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 12 L C 2.523 179.413 176.870 0.033 0.000 1.073 12 L CA 2.191 57.045 54.840 0.023 0.000 0.748 12 L CB -0.614 41.454 42.059 0.014 0.000 0.891 12 L HN 0.699 nan 8.230 nan 0.000 0.431 13 A N -0.811 122.026 122.820 0.029 0.000 1.933 13 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 13 A C 2.384 180.005 177.584 0.063 0.000 1.175 13 A CA 2.050 54.108 52.037 0.035 0.000 0.628 13 A CB -0.564 18.451 19.000 0.026 0.000 0.814 13 A HN 0.534 nan 8.150 nan 0.000 0.444 14 S N -0.182 115.557 115.700 0.064 0.000 2.368 14 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 14 S C 1.832 176.511 174.600 0.131 0.000 1.029 14 S CA 1.343 59.597 58.200 0.089 0.000 0.988 14 S CB -0.549 62.682 63.200 0.052 0.000 0.838 14 S HN 0.479 nan 8.310 nan 0.000 0.462 15 L N 2.107 123.391 121.223 0.103 0.000 2.046 15 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 15 L C 2.418 179.405 176.870 0.194 0.000 1.077 15 L CA 1.654 56.580 54.840 0.143 0.000 0.747 15 L CB -1.069 41.041 42.059 0.085 0.000 0.896 15 L HN 0.256 nan 8.230 nan 0.000 0.432 16 A N -0.415 122.482 122.820 0.129 0.000 1.877 16 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 16 A C 2.283 179.956 177.584 0.147 0.000 1.186 16 A CA 2.095 54.196 52.037 0.106 0.000 0.620 16 A CB -0.970 18.059 19.000 0.049 0.000 0.822 16 A HN 0.468 nan 8.150 nan 0.000 0.443 17 I N -1.838 118.833 120.570 0.168 0.000 2.315 17 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 17 I C 2.194 178.541 176.117 0.383 0.000 1.117 17 I CA 1.411 62.843 61.300 0.220 0.000 1.404 17 I CB -0.505 37.632 38.000 0.229 0.000 1.071 17 I HN 0.497 nan 8.210 nan 0.000 0.419 18 Y N 0.780 121.236 120.300 0.260 0.000 2.128 18 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 18 Y C 2.595 178.643 175.900 0.248 0.000 1.154 18 Y CA 2.179 60.443 58.100 0.274 0.000 1.149 18 Y CB -0.641 37.915 38.460 0.159 0.000 0.976 18 Y HN 0.184 nan 8.280 nan 0.000 0.505 19 S N 0.137 115.940 115.700 0.171 0.000 2.402 19 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 19 S C 1.734 176.355 174.600 0.036 0.000 1.021 19 S CA 1.107 59.334 58.200 0.044 0.000 0.974 19 S CB -0.811 62.458 63.200 0.114 0.000 0.800 19 S HN 0.576 nan 8.310 nan 0.000 0.484 20 F N 1.184 121.104 119.950 -0.050 0.000 2.102 20 F HA -0.103 4.424 4.527 0.000 0.000 0.298 20 F C 1.766 177.499 175.800 -0.112 0.000 1.105 20 F CA 1.221 59.149 58.000 -0.121 0.000 1.239 20 F CB -0.536 38.283 39.000 -0.301 0.000 0.991 20 F HN 0.213 nan 8.300 nan 0.000 0.474 21 W N 0.343 121.660 121.300 0.029 0.000 2.342 21 W HA -0.239 4.420 4.660 -0.000 0.000 0.297 21 W C 2.243 178.645 176.519 -0.195 0.000 1.213 21 W CA 0.560 57.855 57.345 -0.082 0.000 1.251 21 W CB -0.362 29.090 29.460 -0.013 0.000 1.136 21 W HN -0.005 nan 8.180 nan 0.000 0.526 22 I N -0.739 119.809 120.570 -0.037 0.000 2.179 22 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 22 I C 2.189 178.252 176.117 -0.090 0.000 1.088 22 I CA 1.410 62.648 61.300 -0.103 0.000 1.357 22 I CB -1.997 35.897 38.000 -0.178 0.000 1.051 22 I HN 0.016 nan 8.210 nan 0.000 0.409 23 F N 1.660 121.447 119.950 -0.271 0.000 2.134 23 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 23 F C 2.349 177.937 175.800 -0.353 0.000 1.097 23 F CA 1.443 59.256 58.000 -0.310 0.000 1.264 23 F CB -0.374 38.398 39.000 -0.380 0.000 1.001 23 F HN -0.018 nan 8.300 nan 0.000 0.479 24 L N 0.766 121.635 121.223 -0.590 0.000 2.027 24 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 24 L C 2.544 179.260 176.870 -0.258 0.000 1.074 24 L CA 2.027 56.534 54.840 -0.555 0.000 0.745 24 L CB -1.413 40.350 42.059 -0.493 0.000 0.898 24 L HN 0.178 nan 8.230 nan 0.000 0.433 25 A N -0.652 122.109 122.820 -0.097 0.000 1.908 25 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 25 A C 2.322 179.896 177.584 -0.017 0.000 1.181 25 A CA 1.665 53.702 52.037 0.000 0.000 0.627 25 A CB -1.555 17.462 19.000 0.028 0.000 0.818 25 A HN 0.528 nan 8.150 nan 0.000 0.445 26 G N -0.476 108.252 108.800 -0.120 0.000 2.408 26 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.217 26 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.217 26 G C 1.483 176.332 174.900 -0.086 0.000 1.150 26 G CA 1.118 46.155 45.100 -0.105 0.000 0.776 26 G HN 0.465 nan 8.290 nan 0.000 0.542 27 L N 0.740 121.776 121.223 -0.312 0.000 2.027 27 L HA 0.109 4.448 4.340 -0.001 0.000 0.206 27 L C 2.679 179.536 176.870 -0.021 0.000 1.074 27 L CA 1.327 56.014 54.840 -0.255 0.000 0.745 27 L CB -0.342 41.390 42.059 -0.545 0.000 0.898 27 L HN 0.245 nan 8.230 nan 0.000 0.433 28 I N -1.699 118.848 120.570 -0.040 0.000 2.286 28 I HA -0.343 3.827 4.170 -0.001 0.000 0.248 28 I C 2.342 178.460 176.117 0.001 0.000 1.115 28 I CA 1.544 62.837 61.300 -0.012 0.000 1.392 28 I CB -0.462 37.556 38.000 0.030 0.000 1.065 28 I HN 0.348 nan 8.210 nan 0.000 0.418 29 Y N 0.927 121.230 120.300 0.005 0.000 2.097 29 Y HA -0.399 4.151 4.550 -0.001 0.000 0.282 29 Y C 2.689 178.575 175.900 -0.024 0.000 1.152 29 Y CA 2.087 60.232 58.100 0.075 0.000 1.136 29 Y CB -0.679 37.863 38.460 0.137 0.000 0.975 29 Y HN 0.220 nan 8.280 nan 0.000 0.498 30 Y N 0.355 120.699 120.300 0.074 0.000 2.081 30 Y HA -0.310 4.239 4.550 -0.001 0.000 0.280 30 Y C 2.050 177.859 175.900 -0.151 0.000 1.163 30 Y CA 2.158 60.240 58.100 -0.029 0.000 1.135 30 Y CB -0.823 37.626 38.460 -0.018 0.000 0.970 30 Y HN 0.190 nan 8.280 nan 0.000 0.498 31 L N -0.088 120.931 121.223 -0.340 0.000 2.017 31 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 31 L C 2.753 179.347 176.870 -0.460 0.000 1.073 31 L CA 1.506 56.079 54.840 -0.445 0.000 0.745 31 L CB -0.704 41.240 42.059 -0.192 0.000 0.894 31 L HN 0.283 nan 8.230 nan 0.000 0.432 32 Q N -0.190 119.303 119.800 -0.511 0.000 2.050 32 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 32 Q C 2.361 177.959 176.000 -0.671 0.000 0.980 32 Q CA 2.350 57.732 55.803 -0.702 0.000 0.840 32 Q CB -0.464 27.500 28.738 -1.290 0.000 0.898 32 Q HN 0.659 nan 8.270 nan 0.000 0.424 33 T N -1.433 112.741 114.554 -0.633 0.000 2.788 33 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 33 T C 1.704 176.168 174.700 -0.393 0.000 1.044 33 T CA 1.447 63.258 62.100 -0.482 0.000 1.139 33 T CB -0.183 68.441 68.868 -0.406 0.000 0.867 33 T HN 0.077 nan 8.240 nan 0.000 0.454 34 E N 1.711 121.647 120.200 -0.440 0.000 2.204 34 E HA -0.025 4.324 4.350 -0.001 0.000 0.194 34 E C 1.877 178.310 176.600 -0.279 0.000 0.989 34 E CA 0.672 56.844 56.400 -0.379 0.000 0.824 34 E CB -0.439 28.908 29.700 -0.588 0.000 0.756 34 E HN 0.478 nan 8.360 nan 0.000 0.477 35 N N -0.471 118.043 118.700 -0.309 0.000 2.383 35 N HA 0.032 4.772 4.740 -0.001 0.000 0.192 35 N C 0.371 175.752 175.510 -0.215 0.000 1.141 35 N CA 0.268 53.184 53.050 -0.222 0.000 0.851 35 N CB 0.178 38.534 38.487 -0.219 0.000 0.976 35 N HN 0.307 nan 8.380 nan 0.000 0.465 36 M N -0.297 119.116 119.600 -0.313 0.000 2.419 36 M HA 0.172 4.651 4.480 -0.001 0.000 0.252 36 M C 0.935 177.139 176.300 -0.159 0.000 1.143 36 M CA 0.036 55.081 55.300 -0.424 0.000 0.985 36 M CB 0.378 32.523 32.600 -0.758 0.000 1.489 36 M HN -0.106 nan 8.290 nan 0.000 0.484 37 R N 0.694 121.149 120.500 -0.075 0.000 2.323 37 R HA 0.080 4.419 4.340 -0.001 0.000 0.198 37 R C -0.219 176.115 176.300 0.056 0.000 0.988 37 R CA 0.616 56.714 56.100 -0.003 0.000 1.041 37 R CB 0.081 30.388 30.300 0.011 0.000 0.926 37 R HN 0.277 nan 8.270 nan 0.000 0.476 38 E N -0.752 119.505 120.200 0.094 0.000 2.343 38 E HA 0.238 4.588 4.350 -0.001 0.000 0.278 38 E C 0.117 176.808 176.600 0.151 0.000 0.910 38 E CA -0.226 56.231 56.400 0.095 0.000 0.757 38 E CB 2.002 31.736 29.700 0.056 0.000 1.218 38 E HN 0.124 nan 8.360 nan 0.000 0.435 39 G N 1.560 110.406 108.800 0.076 0.000 2.184 39 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.264 39 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.264 39 G C -0.357 174.483 174.900 -0.100 0.000 0.975 39 G CA 0.568 45.658 45.100 -0.016 0.000 0.642 39 G HN 0.372 nan 8.290 nan 0.000 0.536 40 Y N 0.375 120.663 120.300 -0.020 0.000 2.509 40 Y HA 0.589 5.138 4.550 -0.001 0.000 0.341 40 Y C -1.840 174.054 175.900 -0.010 0.000 1.038 40 Y CA -2.289 55.801 58.100 -0.016 0.000 1.089 40 Y CB 1.374 39.823 38.460 -0.018 0.000 1.241 40 Y HN -0.042 nan 8.280 nan 0.000 0.468 41 P HA 0.106 nan 4.420 nan 0.000 0.269 41 P C -0.834 176.447 177.300 -0.031 0.000 1.209 41 P CA -0.138 63.031 63.100 0.115 0.000 0.776 41 P CB 0.493 32.240 31.700 0.078 0.000 0.876 42 L N 2.093 123.265 121.223 -0.085 0.000 2.456 42 L HA 0.124 4.463 4.340 -0.001 0.000 0.272 42 L C 1.134 177.956 176.870 -0.081 0.000 1.189 42 L CA 0.296 55.032 54.840 -0.173 0.000 0.846 42 L CB -0.019 41.940 42.059 -0.166 0.000 1.111 42 L HN 0.436 nan 8.230 nan 0.000 0.475 43 E N 1.908 122.053 120.200 -0.091 0.000 2.446 43 E HA 0.380 4.730 4.350 -0.001 0.000 0.251 43 E C -0.839 175.732 176.600 -0.048 0.000 1.087 43 E CA -0.972 55.395 56.400 -0.057 0.000 0.937 43 E CB 1.024 30.689 29.700 -0.059 0.000 1.254 43 E HN 0.514 nan 8.360 nan 0.000 0.479 44 N N 0.649 119.332 118.700 -0.028 0.000 2.483 44 N HA 0.090 4.829 4.740 -0.001 0.000 0.285 44 N C -0.028 175.474 175.510 -0.013 0.000 1.210 44 N CA -0.275 52.767 53.050 -0.014 0.000 0.931 44 N CB 0.877 39.367 38.487 0.004 0.000 1.220 44 N HN 0.419 nan 8.380 nan 0.000 0.542 45 E N 0.025 120.229 120.200 0.007 0.000 2.527 45 E HA -0.104 4.246 4.350 -0.001 0.000 0.204 45 E C -0.449 176.203 176.600 0.087 0.000 1.132 45 E CA 0.675 57.086 56.400 0.019 0.000 0.905 45 E CB -0.259 29.506 29.700 0.110 0.000 0.875 45 E HN 0.466 nan 8.360 nan 0.000 0.548 46 D N -1.335 119.095 120.400 0.051 0.000 2.908 46 D HA 0.129 4.768 4.640 -0.001 0.000 0.361 46 D C 0.960 177.271 176.300 0.019 0.000 1.416 46 D CA -0.007 54.023 54.000 0.051 0.000 0.796 46 D CB 0.481 41.311 40.800 0.049 0.000 1.185 46 D HN 0.125 nan 8.370 nan 0.000 0.451 47 G N 1.484 110.285 108.800 0.002 0.000 2.270 47 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.268 47 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.268 47 G C 0.676 175.571 174.900 -0.007 0.000 0.982 47 G CA 1.130 46.225 45.100 -0.009 0.000 0.628 47 G HN 0.552 nan 8.290 nan 0.000 0.544 48 T N 1.457 116.010 114.554 -0.002 0.000 2.918 48 T HA 0.485 4.834 4.350 -0.001 0.000 0.302 48 T C -2.161 172.537 174.700 -0.004 0.000 1.045 48 T CA -1.024 61.076 62.100 -0.000 0.000 1.114 48 T CB 1.417 70.287 68.868 0.004 0.000 0.965 48 T HN 0.106 nan 8.240 nan 0.000 0.540 49 P HA 0.188 nan 4.420 nan 0.000 0.261 49 P C -0.519 176.783 177.300 0.002 0.000 1.173 49 P CA 0.107 63.208 63.100 0.002 0.000 0.760 49 P CB 0.105 31.810 31.700 0.008 0.000 0.783 50 A N 3.837 126.656 122.820 -0.001 0.000 2.322 50 A HA 0.516 4.836 4.320 -0.001 0.000 0.269 50 A C 1.513 179.102 177.584 0.009 0.000 1.094 50 A CA 0.299 52.336 52.037 0.001 0.000 0.807 50 A CB 0.265 19.261 19.000 -0.008 0.000 1.047 50 A HN 0.547 nan 8.150 nan 0.000 0.487 51 A N 1.785 124.610 122.820 0.009 0.000 1.854 51 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 51 A C 1.115 178.708 177.584 0.015 0.000 1.192 51 A CA 1.247 53.291 52.037 0.011 0.000 0.611 51 A CB -0.612 18.393 19.000 0.009 0.000 0.832 51 A HN 0.989 nan 8.150 nan 0.000 0.442 52 N N 0.510 119.219 118.700 0.015 0.000 2.401 52 N HA 0.175 4.915 4.740 -0.001 0.000 0.255 52 N C -0.435 175.096 175.510 0.035 0.000 1.110 52 N CA -0.094 52.968 53.050 0.020 0.000 0.949 52 N CB 1.401 39.898 38.487 0.016 0.000 1.110 52 N HN 0.208 nan 8.380 nan 0.000 0.490 53 Q N 2.363 122.192 119.800 0.048 0.000 2.225 53 Q HA 0.304 4.643 4.340 -0.001 0.000 0.259 53 Q C 0.313 176.392 176.000 0.131 0.000 0.872 53 Q CA -0.012 55.843 55.803 0.087 0.000 1.042 53 Q CB -0.445 28.337 28.738 0.073 0.000 1.142 53 Q HN 0.952 nan 8.270 nan 0.000 0.463 54 G N 0.790 109.660 108.800 0.117 0.000 2.829 54 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.628 54 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.628 54 G C -2.079 172.835 174.900 0.023 0.000 1.412 54 G CA -0.413 44.769 45.100 0.135 0.000 0.864 54 G HN 0.346 nan 8.290 nan 0.000 0.544 55 P HA 0.337 nan 4.420 nan 0.000 0.257 55 P C 0.091 177.141 177.300 -0.417 0.000 1.241 55 P CA 0.307 63.224 63.100 -0.306 0.000 0.816 55 P CB 0.276 31.690 31.700 -0.476 0.000 1.150 56 F N 0.991 120.898 119.950 -0.071 0.000 2.420 56 F HA 0.428 4.957 4.527 0.002 0.000 0.342 56 F C -1.932 173.772 175.800 -0.161 0.000 1.113 56 F CA -2.764 55.130 58.000 -0.177 0.000 1.059 56 F CB 0.274 39.079 39.000 -0.324 0.000 1.128 56 F HN -0.272 nan 8.300 nan 0.000 0.475 57 P HA 0.171 nan 4.420 nan 0.000 0.272 57 P C -0.558 176.708 177.300 -0.056 0.000 1.230 57 P CA -0.421 62.685 63.100 0.010 0.000 0.788 57 P CB 0.586 32.322 31.700 0.060 0.000 0.949 58 L N 3.533 124.728 121.223 -0.046 0.000 2.426 58 L HA 0.227 4.567 4.340 -0.001 0.000 0.271 58 L C -1.527 175.303 176.870 -0.068 0.000 1.169 58 L CA -1.686 53.106 54.840 -0.080 0.000 0.836 58 L CB -0.235 41.805 42.059 -0.031 0.000 1.112 58 L HN 0.314 nan 8.230 nan 0.000 0.465 59 P HA 0.090 nan 4.420 nan 0.000 0.272 59 P C -1.025 176.255 177.300 -0.033 0.000 1.223 59 P CA -0.410 62.651 63.100 -0.065 0.000 0.784 59 P CB 0.644 32.283 31.700 -0.102 0.000 0.923 60 K N 2.460 122.851 120.400 -0.015 0.000 2.382 60 K HA 0.217 4.537 4.320 -0.001 0.000 0.275 60 K C -2.041 174.544 176.600 -0.024 0.000 1.009 60 K CA -1.324 54.956 56.287 -0.010 0.000 0.970 60 K CB -0.708 31.791 32.500 -0.000 0.000 0.934 60 K HN 0.371 nan 8.250 nan 0.000 0.479 61 P HA -0.092 nan 4.420 nan 0.000 0.263 61 P C -0.828 176.436 177.300 -0.060 0.000 1.175 61 P CA 0.481 63.563 63.100 -0.030 0.000 0.761 61 P CB 0.457 32.147 31.700 -0.016 0.000 0.794 62 K N 1.696 122.042 120.400 -0.090 0.000 2.259 62 K HA 0.564 4.884 4.320 -0.001 0.000 0.249 62 K C -1.026 175.451 176.600 -0.205 0.000 0.942 62 K CA -0.496 55.679 56.287 -0.187 0.000 0.816 62 K CB 1.195 33.535 32.500 -0.266 0.000 1.155 62 K HN 0.282 nan 8.250 nan 0.000 0.428 63 T N 3.525 117.922 114.554 -0.261 0.000 2.847 63 T HA 0.395 4.745 4.350 -0.001 0.000 0.291 63 T C -1.086 173.478 174.700 -0.226 0.000 0.998 63 T CA -0.478 61.526 62.100 -0.161 0.000 0.967 63 T CB 0.121 68.948 68.868 -0.069 0.000 0.954 63 T HN 0.289 nan 8.240 nan 0.000 0.441 64 F N 2.825 122.773 119.950 -0.004 0.000 2.411 64 F HA 0.475 5.002 4.527 -0.001 0.000 0.355 64 F C 0.739 176.533 175.800 -0.010 0.000 1.117 64 F CA -1.059 56.937 58.000 -0.007 0.000 1.139 64 F CB 0.505 39.501 39.000 -0.008 0.000 1.120 64 F HN 0.379 nan 8.300 nan 0.000 0.493 65 I N 5.257 125.911 120.570 0.139 0.000 2.379 65 I HA 0.105 4.275 4.170 -0.001 0.000 0.290 65 I C -0.207 175.950 176.117 0.068 0.000 1.063 65 I CA -0.161 61.184 61.300 0.076 0.000 1.351 65 I CB 0.367 38.388 38.000 0.036 0.000 1.410 65 I HN 0.374 nan 8.210 nan 0.000 0.505 66 L N 9.014 130.267 121.223 0.049 0.000 2.349 66 L HA 0.356 4.695 4.340 -0.001 0.000 0.275 66 L C -1.721 175.116 176.870 -0.054 0.000 1.115 66 L CA -1.764 53.081 54.840 0.008 0.000 0.820 66 L CB 0.193 42.266 42.059 0.024 0.000 1.135 66 L HN 0.385 nan 8.230 nan 0.000 0.445 67 P HA -0.019 nan 4.420 nan 0.000 0.271 67 P C -0.368 176.731 177.300 -0.335 0.000 1.244 67 P CA 0.014 62.904 63.100 -0.351 0.000 0.793 67 P CB 0.299 31.636 31.700 -0.606 0.000 0.984 68 H N -1.101 117.973 119.070 0.006 0.000 2.861 68 H HA -0.191 4.364 4.556 -0.001 0.000 0.289 68 H C 1.177 176.515 175.328 0.016 0.000 1.176 68 H CA 1.107 57.161 56.048 0.010 0.000 1.146 68 H CB -2.479 27.289 29.762 0.010 0.000 1.330 68 H HN 0.945 nan 8.280 nan 0.000 0.379 69 G N 0.186 109.025 108.800 0.067 0.000 2.155 69 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.257 69 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.257 69 G C 0.969 175.903 174.900 0.056 0.000 0.983 69 G CA 0.546 45.679 45.100 0.054 0.000 0.676 69 G HN 0.595 nan 8.290 nan 0.000 0.528 70 R N 0.366 120.905 120.500 0.066 0.000 2.404 70 R HA 0.418 4.757 4.340 -0.001 0.000 0.236 70 R C 1.729 178.058 176.300 0.048 0.000 1.044 70 R CA 0.773 56.911 56.100 0.063 0.000 1.133 70 R CB -0.323 30.029 30.300 0.086 0.000 1.142 70 R HN 1.364 nan 8.270 nan 0.000 0.512 71 G N 0.425 109.249 108.800 0.040 0.000 2.484 71 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.225 71 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.225 71 G C -0.472 174.455 174.900 0.045 0.000 1.250 71 G CA -0.358 44.766 45.100 0.039 0.000 0.926 71 G HN 0.291 nan 8.290 nan 0.000 0.581 72 T N -2.060 112.526 114.554 0.054 0.000 2.923 72 T HA 0.646 4.995 4.350 -0.001 0.000 0.311 72 T C -0.876 173.878 174.700 0.089 0.000 1.183 72 T CA -0.376 61.768 62.100 0.073 0.000 1.020 72 T CB 2.110 71.011 68.868 0.054 0.000 1.165 72 T HN 1.801 nan 8.240 nan 0.000 0.482 73 L N 2.124 123.432 121.223 0.142 0.000 2.362 73 L HA 0.696 5.036 4.340 -0.001 0.000 0.275 73 L C -1.158 175.819 176.870 0.180 0.000 0.998 73 L CA -0.273 54.658 54.840 0.152 0.000 0.820 73 L CB 1.767 43.921 42.059 0.158 0.000 1.270 73 L HN 0.977 nan 8.230 nan 0.000 0.415 74 T N 4.914 119.535 114.554 0.111 0.000 2.779 74 T HA 0.630 4.980 4.350 -0.001 0.000 0.280 74 T C -0.388 174.359 174.700 0.079 0.000 0.987 74 T CA -0.383 61.760 62.100 0.071 0.000 0.966 74 T CB 1.628 70.516 68.868 0.034 0.000 0.933 74 T HN 0.501 nan 8.240 nan 0.000 0.442 75 V N 2.085 122.044 119.914 0.075 0.000 2.789 75 V HA 0.684 4.803 4.120 -0.001 0.000 0.311 75 V C -3.038 173.073 176.094 0.027 0.000 1.073 75 V CA -3.307 59.037 62.300 0.073 0.000 0.921 75 V CB 1.613 33.515 31.823 0.131 0.000 1.009 75 V HN 0.493 nan 8.190 nan 0.000 0.426 76 P HA 0.494 nan 4.420 nan 0.000 0.269 76 P C 0.150 177.470 177.300 0.034 0.000 1.209 76 P CA 0.604 63.723 63.100 0.031 0.000 0.776 76 P CB 0.875 32.589 31.700 0.022 0.000 0.876 77 G N 1.803 110.628 108.800 0.041 0.000 2.695 77 G HA2 0.597 4.556 3.960 -0.001 0.000 0.290 77 G HA3 0.597 4.556 3.960 -0.001 0.000 0.290 77 G C -2.987 171.933 174.900 0.034 0.000 1.410 77 G CA -1.314 43.808 45.100 0.036 0.000 0.844 77 G HN 0.237 nan 8.290 nan 0.000 0.478 78 P HA 0.233 nan 4.420 nan 0.000 0.264 78 P C -0.396 176.916 177.300 0.020 0.000 1.193 78 P CA -0.063 63.051 63.100 0.022 0.000 0.763 78 P CB 0.864 32.575 31.700 0.019 0.000 0.810 79 E N 2.297 122.505 120.200 0.014 0.000 2.238 79 E HA 0.036 4.386 4.350 -0.001 0.000 0.264 79 E C 0.085 176.686 176.600 0.003 0.000 1.136 79 E CA 0.044 56.447 56.400 0.006 0.000 0.929 79 E CB -0.291 29.405 29.700 -0.007 0.000 1.010 79 E HN 0.323 nan 8.360 nan 0.000 0.440 80 S N 3.115 118.820 115.700 0.008 0.000 3.009 80 S HA -0.030 4.439 4.470 -0.001 0.000 0.243 80 S C 0.508 175.108 174.600 0.001 0.000 1.012 80 S CA -0.266 57.940 58.200 0.010 0.000 1.113 80 S CB -0.221 62.992 63.200 0.021 0.000 0.827 80 S HN 0.626 nan 8.310 nan 0.000 0.495 81 E N 2.524 122.714 120.200 -0.016 0.000 1.979 81 E HA 0.068 4.417 4.350 -0.001 0.000 0.285 81 E C -0.889 175.689 176.600 -0.035 0.000 1.188 81 E CA -0.385 55.992 56.400 -0.038 0.000 1.214 81 E CB -0.212 29.452 29.700 -0.060 0.000 1.210 81 E HN 0.620 nan 8.360 nan 0.000 0.477 82 D N 2.711 123.100 120.400 -0.017 0.000 3.057 82 D HA 0.058 4.697 4.640 -0.001 0.000 0.246 82 D C -0.013 176.279 176.300 -0.012 0.000 1.238 82 D CA -0.315 53.680 54.000 -0.008 0.000 0.949 82 D CB 0.106 40.911 40.800 0.009 0.000 1.086 82 D HN 0.053 nan 8.370 nan 0.000 0.487 83 R N 1.059 121.531 120.500 -0.046 0.000 2.575 83 R HA 0.421 4.761 4.340 -0.001 0.000 0.293 83 R C -2.880 173.377 176.300 -0.071 0.000 0.983 83 R CA -2.209 53.851 56.100 -0.067 0.000 0.887 83 R CB 1.372 31.572 30.300 -0.167 0.000 1.184 83 R HN -0.049 nan 8.270 nan 0.000 0.445 84 P HA 0.081 nan 4.420 nan 0.000 0.265 84 P C -0.715 176.547 177.300 -0.063 0.000 1.222 84 P CA -0.109 62.970 63.100 -0.036 0.000 0.767 84 P CB 0.273 31.968 31.700 -0.009 0.000 0.801 85 I N 3.043 123.576 120.570 -0.061 0.000 2.301 85 I HA 0.190 4.360 4.170 -0.001 0.000 0.292 85 I C 0.865 176.963 176.117 -0.033 0.000 1.046 85 I CA -0.981 60.277 61.300 -0.070 0.000 1.282 85 I CB 0.428 38.388 38.000 -0.067 0.000 1.409 85 I HN 0.325 nan 8.210 nan 0.000 0.484 86 A N 7.941 130.742 122.820 -0.032 0.000 3.037 86 A HA 0.445 4.764 4.320 -0.001 0.000 0.272 86 A C -0.245 177.337 177.584 -0.004 0.000 1.723 86 A CA -0.033 51.995 52.037 -0.015 0.000 1.413 86 A CB -0.629 18.361 19.000 -0.017 0.000 1.112 86 A HN 0.517 nan 8.150 nan 0.000 0.606 87 L N 0.763 121.995 121.223 0.016 0.000 2.431 87 L HA 0.723 5.062 4.340 -0.001 0.000 0.266 87 L C 0.042 176.937 176.870 0.042 0.000 0.978 87 L CA -0.057 54.812 54.840 0.048 0.000 0.822 87 L CB 1.968 44.084 42.059 0.095 0.000 1.310 87 L HN 0.462 nan 8.230 nan 0.000 0.409 88 A N 3.427 126.250 122.820 0.004 0.000 2.340 88 A HA 0.751 5.071 4.320 -0.001 0.000 0.331 88 A C -0.348 177.117 177.584 -0.197 0.000 1.140 88 A CA -0.699 51.298 52.037 -0.066 0.000 0.801 88 A CB 0.931 19.899 19.000 -0.053 0.000 1.234 88 A HN 0.699 nan 8.150 nan 0.000 0.469 89 R N 1.018 121.313 120.500 -0.342 0.000 2.491 89 R HA 0.232 4.572 4.340 -0.001 0.000 0.283 89 R C 0.205 176.343 176.300 -0.270 0.000 1.072 89 R CA 0.444 56.195 56.100 -0.582 0.000 1.048 89 R CB 0.415 30.455 30.300 -0.433 0.000 0.983 89 R HN 0.761 nan 8.270 nan 0.000 0.450 90 T N 2.004 116.447 114.554 -0.185 0.000 3.054 90 T HA 0.191 4.540 4.350 -0.001 0.000 0.259 90 T C -0.054 174.572 174.700 -0.123 0.000 1.092 90 T CA 0.838 62.890 62.100 -0.081 0.000 1.121 90 T CB 0.405 69.289 68.868 0.027 0.000 0.912 90 T HN 0.696 nan 8.240 nan 0.000 0.489 91 A N -0.154 122.583 122.820 -0.138 0.000 2.609 91 A HA 0.635 4.955 4.320 -0.001 0.000 0.291 91 A C 0.711 178.222 177.584 -0.120 0.000 1.096 91 A CA -0.572 51.337 52.037 -0.213 0.000 0.684 91 A CB 0.730 19.422 19.000 -0.512 0.000 1.282 91 A HN -0.070 nan 8.150 nan 0.000 0.412 92 V N 0.689 120.536 119.914 -0.111 0.000 2.871 92 V HA -0.025 4.095 4.120 -0.001 0.000 0.256 92 V C 1.070 177.161 176.094 -0.005 0.000 1.082 92 V CA 1.667 63.937 62.300 -0.050 0.000 1.105 92 V CB -0.496 31.297 31.823 -0.050 0.000 0.713 92 V HN 0.696 nan 8.190 nan 0.000 0.473 93 S N 1.392 117.082 115.700 -0.016 0.000 2.488 93 S HA 0.130 4.600 4.470 -0.001 0.000 0.278 93 S C 0.220 174.964 174.600 0.240 0.000 1.259 93 S CA -0.286 57.972 58.200 0.097 0.000 1.061 93 S CB 0.267 63.515 63.200 0.080 0.000 0.910 93 S HN 0.406 nan 8.310 nan 0.000 0.491 94 E N 1.304 121.612 120.200 0.180 0.000 2.413 94 E HA 0.240 4.590 4.350 -0.001 0.000 0.263 94 E C 1.244 177.955 176.600 0.185 0.000 1.015 94 E CA 0.793 57.293 56.400 0.167 0.000 0.916 94 E CB 0.687 30.442 29.700 0.091 0.000 0.947 94 E HN 1.037 nan 8.360 nan 0.000 0.440 95 G N 2.139 111.011 108.800 0.120 0.000 2.179 95 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 95 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 95 G C -0.112 174.675 174.900 -0.188 0.000 0.990 95 G CA -0.385 44.691 45.100 -0.040 0.000 0.646 95 G HN 0.352 nan 8.290 nan 0.000 0.517 96 F N 1.112 121.101 119.950 0.064 0.000 2.440 96 F HA 0.633 5.159 4.527 -0.001 0.000 0.328 96 F C -1.490 174.389 175.800 0.132 0.000 1.070 96 F CA -2.229 55.813 58.000 0.070 0.000 1.011 96 F CB 1.050 40.078 39.000 0.048 0.000 1.226 96 F HN -0.170 nan 8.300 nan 0.000 0.491 97 P HA -0.010 nan 4.420 nan 0.000 0.269 97 P C -1.223 176.277 177.300 0.333 0.000 1.211 97 P CA 0.346 63.582 63.100 0.227 0.000 0.781 97 P CB 0.262 32.057 31.700 0.159 0.000 0.877 98 H N 0.229 119.330 119.070 0.052 0.000 2.708 98 H HA 0.486 5.042 4.556 -0.001 0.000 0.320 98 H C -0.280 175.067 175.328 0.031 0.000 0.991 98 H CA -0.976 55.094 56.048 0.036 0.000 1.243 98 H CB 1.459 31.232 29.762 0.018 0.000 1.446 98 H HN 0.456 nan 8.280 nan 0.000 0.502 99 A N 5.344 128.220 122.820 0.092 0.000 2.371 99 A HA 0.341 4.661 4.320 -0.001 0.000 0.257 99 A C -2.374 175.236 177.584 0.044 0.000 1.089 99 A CA -1.442 50.634 52.037 0.065 0.000 0.794 99 A CB 0.118 19.140 19.000 0.036 0.000 1.029 99 A HN 0.411 nan 8.150 nan 0.000 0.488 100 P HA 0.132 nan 4.420 nan 0.000 0.271 100 P C 0.917 178.205 177.300 -0.020 0.000 1.216 100 P CA 0.233 63.328 63.100 -0.009 0.000 0.771 100 P CB 0.791 32.457 31.700 -0.056 0.000 0.864 101 T N -0.355 114.187 114.554 -0.020 0.000 2.978 101 T HA 0.149 4.499 4.350 -0.001 0.000 0.262 101 T C 1.082 175.766 174.700 -0.027 0.000 1.063 101 T CA 0.819 62.907 62.100 -0.020 0.000 1.140 101 T CB -0.460 68.399 68.868 -0.015 0.000 0.886 101 T HN 0.434 nan 8.240 nan 0.000 0.470 102 G N 0.641 109.419 108.800 -0.037 0.000 3.135 102 G HA2 0.474 4.434 3.960 -0.001 0.000 0.159 102 G HA3 0.474 4.434 3.960 -0.001 0.000 0.159 102 G C -1.455 173.401 174.900 -0.074 0.000 1.244 102 G CA -0.580 44.496 45.100 -0.041 0.000 0.965 102 G HN 0.285 nan 8.290 nan 0.000 0.599 103 D N 0.018 120.374 120.400 -0.074 0.000 2.325 103 D HA 0.368 5.008 4.640 -0.001 0.000 0.251 103 D C -1.377 174.818 176.300 -0.175 0.000 1.196 103 D CA -1.660 52.267 54.000 -0.123 0.000 0.866 103 D CB 1.774 42.532 40.800 -0.069 0.000 1.101 103 D HN -0.099 nan 8.370 nan 0.000 0.476 104 P HA -0.172 nan 4.420 nan 0.000 0.216 104 P C 1.671 178.834 177.300 -0.228 0.000 1.150 104 P CA 1.004 63.870 63.100 -0.391 0.000 0.837 104 P CB 0.078 31.234 31.700 -0.907 0.000 0.786 105 M N -0.345 119.101 119.600 -0.258 0.000 2.073 105 M HA -0.199 4.281 4.480 -0.001 0.000 0.258 105 M C 1.865 178.245 176.300 0.133 0.000 1.070 105 M CA 2.039 57.290 55.300 -0.083 0.000 1.103 105 M CB -1.453 31.055 32.600 -0.153 0.000 1.321 105 M HN -0.005 nan 8.290 nan 0.000 0.405 106 K N -0.216 120.255 120.400 0.118 0.000 2.097 106 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 106 K C 1.447 178.143 176.600 0.160 0.000 1.050 106 K CA 1.158 57.540 56.287 0.159 0.000 0.938 106 K CB -0.113 32.442 32.500 0.092 0.000 0.718 106 K HN 0.292 nan 8.250 nan 0.000 0.442 107 D N -0.358 120.098 120.400 0.095 0.000 2.317 107 D HA 0.001 4.641 4.640 -0.001 0.000 0.211 107 D C 0.698 177.064 176.300 0.110 0.000 0.966 107 D CA 0.853 54.906 54.000 0.088 0.000 0.876 107 D CB 0.198 41.005 40.800 0.012 0.000 0.927 107 D HN 0.351 nan 8.370 nan 0.000 0.519 108 G N 0.775 109.667 108.800 0.152 0.000 2.326 108 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.286 108 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.286 108 G C 0.188 175.058 174.900 -0.051 0.000 1.096 108 G CA 0.392 45.577 45.100 0.142 0.000 1.003 108 G HN 0.417 nan 8.290 nan 0.000 0.503 109 V N -2.456 117.461 119.914 0.005 0.000 3.001 109 V HA 1.019 5.139 4.120 -0.001 0.000 0.314 109 V C 1.373 177.520 176.094 0.089 0.000 1.099 109 V CA 0.126 62.422 62.300 -0.006 0.000 0.989 109 V CB 1.347 33.158 31.823 -0.020 0.000 1.040 109 V HN 2.354 nan 8.190 nan 0.000 0.434 110 G N 3.044 111.885 108.800 0.068 0.000 2.528 110 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.262 110 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.262 110 G C -1.371 173.567 174.900 0.064 0.000 1.200 110 G CA 0.288 45.445 45.100 0.095 0.000 0.951 110 G HN 0.826 nan 8.290 nan 0.000 0.566 111 P HA 0.152 nan 4.420 nan 0.000 0.223 111 P C 1.378 178.708 177.300 0.049 0.000 1.144 111 P CA 2.438 65.526 63.100 -0.020 0.000 0.783 111 P CB -0.159 31.450 31.700 -0.152 0.000 0.771 112 A N -1.442 121.467 122.820 0.148 0.000 2.379 112 A HA 0.212 4.531 4.320 -0.001 0.000 0.236 112 A C 0.924 178.606 177.584 0.163 0.000 1.272 112 A CA 0.004 52.131 52.037 0.151 0.000 0.886 112 A CB -0.616 18.486 19.000 0.170 0.000 0.962 112 A HN 0.055 nan 8.150 nan 0.000 0.504 113 S N 1.547 117.302 115.700 0.091 0.000 2.568 113 S HA 0.323 4.793 4.470 -0.001 0.000 0.282 113 S C -0.124 174.557 174.600 0.135 0.000 1.338 113 S CA -0.033 58.180 58.200 0.022 0.000 1.045 113 S CB 0.127 63.301 63.200 -0.043 0.000 0.873 113 S HN 0.657 nan 8.310 nan 0.000 0.516 114 W N 0.432 121.749 121.300 0.027 0.000 2.975 114 W HA 0.763 5.423 4.660 -0.000 0.000 0.342 114 W C -1.924 174.603 176.519 0.013 0.000 1.168 114 W CA -1.080 56.278 57.345 0.023 0.000 1.141 114 W CB 0.464 29.941 29.460 0.028 0.000 1.445 114 W HN 0.257 nan 8.180 nan 0.000 0.560 115 V N 1.863 122.009 119.914 0.386 0.000 2.628 115 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 115 V C 0.332 176.676 176.094 0.417 0.000 1.045 115 V CA -0.930 61.495 62.300 0.208 0.000 0.905 115 V CB 1.386 33.275 31.823 0.110 0.000 0.997 115 V HN 0.711 nan 8.190 nan 0.000 0.436 116 A N 5.606 128.616 122.820 0.317 0.000 2.785 116 A HA 0.382 4.701 4.320 -0.001 0.000 0.294 116 A C 0.566 178.258 177.584 0.181 0.000 1.597 116 A CA -0.008 52.242 52.037 0.355 0.000 1.283 116 A CB -0.521 18.638 19.000 0.265 0.000 1.088 116 A HN 0.814 nan 8.150 nan 0.000 0.568 117 R N 0.741 121.335 120.500 0.157 0.000 2.549 117 R HA 0.377 4.717 4.340 -0.001 0.000 0.259 117 R C 0.503 176.840 176.300 0.061 0.000 1.095 117 R CA -0.951 55.202 56.100 0.089 0.000 1.148 117 R CB 0.859 31.204 30.300 0.076 0.000 1.181 117 R HN 0.754 nan 8.270 nan 0.000 0.571 118 R N 1.227 121.753 120.500 0.044 0.000 2.538 118 R HA -0.114 4.226 4.340 -0.001 0.000 0.282 118 R C -0.521 175.789 176.300 0.018 0.000 1.009 118 R CA 0.364 56.483 56.100 0.033 0.000 1.063 118 R CB 0.227 30.546 30.300 0.032 0.000 0.945 118 R HN 0.464 nan 8.270 nan 0.000 0.414 119 D N 5.333 125.739 120.400 0.009 0.000 2.896 119 D HA 0.221 4.861 4.640 -0.001 0.000 0.240 119 D C -0.905 175.391 176.300 -0.006 0.000 1.193 119 D CA 0.040 54.034 54.000 -0.010 0.000 0.983 119 D CB -0.182 40.607 40.800 -0.018 0.000 1.074 119 D HN 0.336 nan 8.370 nan 0.000 0.496 120 L N 0.920 122.144 121.223 0.001 0.000 2.469 120 L HA 0.538 4.877 4.340 -0.001 0.000 0.256 120 L C -2.431 174.443 176.870 0.007 0.000 1.006 120 L CA -2.312 52.530 54.840 0.004 0.000 0.832 120 L CB 2.635 44.702 42.059 0.012 0.000 1.421 120 L HN -0.063 nan 8.230 nan 0.000 0.410 121 P HA 0.134 nan 4.420 nan 0.000 0.276 121 P C -1.140 176.165 177.300 0.009 0.000 1.244 121 P CA -0.461 62.649 63.100 0.017 0.000 0.801 121 P CB 0.639 32.352 31.700 0.023 0.000 1.006 122 E N 1.209 121.424 120.200 0.025 0.000 2.344 122 E HA 0.175 4.525 4.350 -0.001 0.000 0.270 122 E C -0.938 175.649 176.600 -0.023 0.000 1.021 122 E CA -0.308 56.103 56.400 0.019 0.000 0.887 122 E CB 0.195 29.921 29.700 0.042 0.000 0.997 122 E HN 0.179 nan 8.360 nan 0.000 0.429 123 L N 4.305 125.468 121.223 -0.100 0.000 2.334 123 L HA 0.246 4.585 4.340 -0.001 0.000 0.275 123 L C -0.112 176.677 176.870 -0.134 0.000 1.036 123 L CA -0.399 54.299 54.840 -0.237 0.000 0.807 123 L CB 1.429 43.072 42.059 -0.692 0.000 1.231 123 L HN 0.641 nan 8.230 nan 0.000 0.438 124 D N 0.521 120.878 120.400 -0.073 0.000 2.433 124 D HA 0.215 4.854 4.640 -0.001 0.000 0.255 124 D C 1.243 177.556 176.300 0.023 0.000 1.226 124 D CA -0.107 53.894 54.000 0.002 0.000 1.015 124 D CB 0.270 41.089 40.800 0.032 0.000 1.091 124 D HN 0.558 nan 8.370 nan 0.000 0.527 125 G N -1.641 107.127 108.800 -0.053 0.000 2.501 125 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 125 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 125 G C 0.746 175.485 174.900 -0.269 0.000 1.114 125 G CA 0.577 45.585 45.100 -0.155 0.000 0.757 125 G HN 0.604 nan 8.290 nan 0.000 0.559 126 H N -0.288 118.734 119.070 -0.079 0.000 2.503 126 H HA 0.277 4.832 4.556 -0.000 0.000 0.296 126 H C 1.981 177.118 175.328 -0.318 0.000 1.097 126 H CA 0.076 55.995 56.048 -0.215 0.000 1.055 126 H CB 0.015 29.561 29.762 -0.358 0.000 1.580 126 H HN 0.351 nan 8.280 nan 0.000 0.546 127 G N 1.002 109.760 108.800 -0.069 0.000 2.238 127 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.270 127 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.270 127 G C 0.233 175.125 174.900 -0.014 0.000 0.977 127 G CA 0.660 45.716 45.100 -0.073 0.000 0.639 127 G HN 0.586 nan 8.290 nan 0.000 0.544 128 H N 0.279 119.341 119.070 -0.014 0.000 2.508 128 H HA 0.399 4.955 4.556 -0.001 0.000 0.358 128 H C 0.436 175.733 175.328 -0.052 0.000 1.212 128 H CA -0.944 55.091 56.048 -0.022 0.000 1.356 128 H CB 0.459 30.227 29.762 0.010 0.000 1.525 128 H HN 0.106 nan 8.280 nan 0.000 0.578 129 N N 1.542 120.292 118.700 0.083 0.000 2.492 129 N HA -0.066 4.673 4.740 -0.001 0.000 0.260 129 N C 1.070 176.598 175.510 0.030 0.000 1.215 129 N CA 0.161 53.225 53.050 0.023 0.000 0.923 129 N CB 1.046 39.536 38.487 0.004 0.000 1.092 129 N HN 0.596 nan 8.380 nan 0.000 0.448 130 K N 1.738 122.154 120.400 0.026 0.000 2.031 130 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 130 K C 0.164 176.781 176.600 0.027 0.000 1.049 130 K CA 0.873 57.180 56.287 0.033 0.000 0.939 130 K CB 0.188 32.714 32.500 0.043 0.000 0.717 130 K HN 0.514 nan 8.250 nan 0.000 0.438 131 I N 1.824 122.435 120.570 0.068 0.000 2.377 131 I HA 0.214 4.383 4.170 -0.001 0.000 0.293 131 I C -0.558 175.570 176.117 0.019 0.000 0.987 131 I CA -0.594 60.775 61.300 0.114 0.000 1.185 131 I CB 1.817 40.003 38.000 0.310 0.000 1.341 131 I HN -0.034 nan 8.210 nan 0.000 0.455 132 K N 6.031 126.336 120.400 -0.157 0.000 2.482 132 K HA 0.499 4.818 4.320 -0.001 0.000 0.257 132 K C -2.715 173.436 176.600 -0.748 0.000 0.969 132 K CA -1.917 54.114 56.287 -0.426 0.000 0.842 132 K CB 2.309 34.612 32.500 -0.329 0.000 1.359 132 K HN 0.157 nan 8.250 nan 0.000 0.441 133 P HA -0.020 nan 4.420 nan 0.000 0.262 133 P C 0.321 177.333 177.300 -0.480 0.000 1.182 133 P CA 0.327 62.762 63.100 -1.109 0.000 0.761 133 P CB 0.455 31.613 31.700 -0.903 0.000 0.795 134 M N 3.971 123.412 119.600 -0.266 0.000 2.202 134 M HA -0.242 4.238 4.480 -0.001 0.000 0.262 134 M C 1.939 178.198 176.300 -0.068 0.000 1.063 134 M CA 1.780 57.011 55.300 -0.115 0.000 1.097 134 M CB -0.263 32.339 32.600 0.004 0.000 1.382 134 M HN 0.248 nan 8.290 nan 0.000 0.413 135 K N 0.051 120.398 120.400 -0.090 0.000 2.127 135 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 135 K C 1.146 177.700 176.600 -0.077 0.000 1.047 135 K CA 1.683 57.932 56.287 -0.064 0.000 0.927 135 K CB -0.112 32.345 32.500 -0.072 0.000 0.716 135 K HN 0.470 nan 8.250 nan 0.000 0.450 136 A N -0.383 122.354 122.820 -0.138 0.000 2.430 136 A HA 0.414 4.733 4.320 -0.001 0.000 0.243 136 A C 0.209 177.727 177.584 -0.111 0.000 1.254 136 A CA 0.115 52.075 52.037 -0.129 0.000 0.914 136 A CB 0.459 19.348 19.000 -0.185 0.000 0.998 136 A HN 0.265 nan 8.150 nan 0.000 0.515 137 A N 0.888 123.656 122.820 -0.087 0.000 2.444 137 A HA 0.649 4.969 4.320 -0.001 0.000 0.332 137 A C 0.611 178.304 177.584 0.181 0.000 1.430 137 A CA 0.102 52.118 52.037 -0.036 0.000 0.975 137 A CB -0.436 18.413 19.000 -0.251 0.000 1.147 137 A HN 1.182 nan 8.150 nan 0.000 0.524 138 A N 2.043 124.954 122.820 0.153 0.000 2.540 138 A HA 0.436 4.756 4.320 -0.001 0.000 0.264 138 A C 1.633 179.332 177.584 0.192 0.000 1.080 138 A CA 0.974 53.095 52.037 0.140 0.000 0.776 138 A CB -0.905 18.142 19.000 0.079 0.000 1.011 138 A HN 2.592 nan 8.150 nan 0.000 0.514 139 G N 1.719 110.598 108.800 0.132 0.000 2.195 139 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.246 139 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.246 139 G C 0.044 174.996 174.900 0.086 0.000 0.984 139 G CA 0.160 45.290 45.100 0.049 0.000 0.633 139 G HN 0.644 nan 8.290 nan 0.000 0.525 140 F N 3.167 123.189 119.950 0.120 0.000 2.429 140 F HA 0.641 5.168 4.527 -0.001 0.000 0.348 140 F C 1.213 177.133 175.800 0.199 0.000 1.109 140 F CA 0.680 58.760 58.000 0.133 0.000 1.232 140 F CB 0.771 39.792 39.000 0.037 0.000 1.157 140 F HN 0.448 nan 8.300 nan 0.000 0.564 141 H N -0.478 118.673 119.070 0.135 0.000 3.014 141 H HA 0.383 4.939 4.556 -0.000 0.000 0.337 141 H C -1.657 173.720 175.328 0.082 0.000 1.320 141 H CA -1.204 54.894 56.048 0.083 0.000 1.128 141 H CB 0.287 30.065 29.762 0.026 0.000 1.862 141 H HN 0.279 nan 8.280 nan 0.000 0.536 142 V N 2.622 122.563 119.914 0.044 0.000 2.470 142 V HA 0.034 4.153 4.120 -0.001 0.000 0.276 142 V C 1.322 177.392 176.094 -0.040 0.000 1.040 142 V CA 0.840 63.134 62.300 -0.010 0.000 1.008 142 V CB 0.875 32.725 31.823 0.046 0.000 0.990 142 V HN 0.908 nan 8.190 nan 0.000 0.477 143 S N 3.351 118.977 115.700 -0.124 0.000 2.470 143 S HA 0.541 5.010 4.470 -0.001 0.000 0.222 143 S C 0.576 175.171 174.600 -0.008 0.000 1.024 143 S CA 0.337 58.490 58.200 -0.078 0.000 0.931 143 S CB 0.432 63.543 63.200 -0.148 0.000 0.791 143 S HN 1.170 nan 8.310 nan 0.000 0.513 144 A N -0.296 122.521 122.820 -0.005 0.000 2.605 144 A HA 0.728 5.048 4.320 -0.001 0.000 0.294 144 A C 0.127 177.718 177.584 0.012 0.000 1.062 144 A CA -0.234 51.807 52.037 0.008 0.000 0.682 144 A CB 0.535 19.537 19.000 0.004 0.000 1.278 144 A HN 1.675 nan 8.150 nan 0.000 0.410 145 G N 0.127 108.936 108.800 0.016 0.000 2.710 145 G HA2 0.369 4.329 3.960 -0.001 0.000 0.668 145 G HA3 0.369 4.329 3.960 -0.001 0.000 0.668 145 G C -0.463 174.451 174.900 0.024 0.000 1.320 145 G CA -0.038 45.073 45.100 0.018 0.000 0.860 145 G HN 1.831 nan 8.290 nan 0.000 0.538 146 K N 0.309 120.724 120.400 0.026 0.000 2.339 146 K HA 0.345 4.665 4.320 -0.001 0.000 0.286 146 K C 0.624 177.245 176.600 0.035 0.000 1.050 146 K CA 0.099 56.404 56.287 0.029 0.000 0.956 146 K CB 0.237 32.754 32.500 0.029 0.000 0.990 146 K HN 0.668 nan 8.250 nan 0.000 0.475 147 N N 5.735 124.458 118.700 0.038 0.000 2.431 147 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 147 N C -1.620 173.919 175.510 0.048 0.000 1.184 147 N CA -1.451 51.627 53.050 0.046 0.000 0.943 147 N CB 0.772 39.288 38.487 0.049 0.000 1.080 147 N HN 0.497 nan 8.380 nan 0.000 0.477 148 P HA -0.006 nan 4.420 nan 0.000 0.236 148 P C 0.118 177.454 177.300 0.059 0.000 1.177 148 P CA 0.439 63.573 63.100 0.057 0.000 0.773 148 P CB 0.339 32.077 31.700 0.064 0.000 0.878 149 I N 0.619 121.226 120.570 0.063 0.000 2.598 149 I HA 0.126 4.296 4.170 -0.001 0.000 0.284 149 I C 1.607 177.753 176.117 0.049 0.000 1.140 149 I CA 1.259 62.596 61.300 0.062 0.000 1.420 149 I CB -0.256 37.783 38.000 0.066 0.000 1.387 149 I HN 0.167 nan 8.210 nan 0.000 0.553 150 G N 5.244 114.071 108.800 0.045 0.000 2.213 150 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.236 150 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.236 150 G C 0.150 175.067 174.900 0.029 0.000 0.991 150 G CA -0.584 44.536 45.100 0.033 0.000 0.629 150 G HN 0.453 nan 8.290 nan 0.000 0.517 151 L N 2.927 124.171 121.223 0.034 0.000 2.371 151 L HA 0.383 4.723 4.340 -0.001 0.000 0.272 151 L C -1.335 175.548 176.870 0.021 0.000 1.124 151 L CA -1.937 52.921 54.840 0.030 0.000 0.816 151 L CB 0.823 42.905 42.059 0.038 0.000 1.129 151 L HN 0.006 nan 8.230 nan 0.000 0.448 152 P HA 0.040 nan 4.420 nan 0.000 0.268 152 P C -0.854 176.442 177.300 -0.007 0.000 1.205 152 P CA -0.133 62.963 63.100 -0.007 0.000 0.771 152 P CB 1.097 32.791 31.700 -0.010 0.000 0.858 153 V N 4.701 124.589 119.914 -0.044 0.000 2.398 153 V HA 0.392 4.511 4.120 -0.001 0.000 0.286 153 V C 0.765 176.781 176.094 -0.129 0.000 1.026 153 V CA -0.499 61.771 62.300 -0.050 0.000 0.868 153 V CB 1.100 32.896 31.823 -0.044 0.000 0.982 153 V HN 0.538 nan 8.190 nan 0.000 0.443 154 R N 2.816 123.269 120.500 -0.078 0.000 2.445 154 R HA 0.680 5.020 4.340 -0.001 0.000 0.308 154 R C 0.235 176.432 176.300 -0.171 0.000 0.961 154 R CA -0.310 55.729 56.100 -0.102 0.000 0.862 154 R CB 1.760 32.072 30.300 0.020 0.000 1.144 154 R HN 0.875 nan 8.270 nan 0.000 0.447 155 G N 0.773 109.496 108.800 -0.128 0.000 2.522 155 G HA2 0.157 4.116 3.960 -0.001 0.000 0.304 155 G HA3 0.157 4.116 3.960 -0.001 0.000 0.304 155 G C 1.042 175.889 174.900 -0.089 0.000 1.210 155 G CA -0.469 44.627 45.100 -0.005 0.000 0.960 155 G HN 0.976 nan 8.290 nan 0.000 0.497 156 C N -0.684 118.601 119.300 -0.024 0.000 2.422 156 C HA -0.016 4.444 4.460 -0.001 0.000 0.286 156 C C 1.783 176.825 174.990 0.086 0.000 1.412 156 C CA 0.824 59.874 59.018 0.054 0.000 1.786 156 C CB -0.898 26.885 27.740 0.071 0.000 1.835 156 C HN 0.671 nan 8.230 nan 0.000 0.533 157 D N 1.052 121.490 120.400 0.064 0.000 2.363 157 D HA -0.016 4.624 4.640 -0.001 0.000 0.226 157 D C 1.114 177.446 176.300 0.052 0.000 1.020 157 D CA 0.081 54.115 54.000 0.056 0.000 0.892 157 D CB -0.795 40.034 40.800 0.050 0.000 0.900 157 D HN 0.691 nan 8.370 nan 0.000 0.531 158 L N -0.955 120.308 121.223 0.067 0.000 3.865 158 L HA -0.194 4.146 4.340 -0.001 0.000 0.408 158 L C -0.484 176.404 176.870 0.030 0.000 1.209 158 L CA 0.786 55.668 54.840 0.070 0.000 0.940 158 L CB -1.532 40.570 42.059 0.072 0.000 1.971 158 L HN 0.177 nan 8.230 nan 0.000 0.899 159 E N 0.123 120.325 120.200 0.002 0.000 2.256 159 E HA 0.550 4.900 4.350 -0.001 0.000 0.267 159 E C -0.196 176.357 176.600 -0.078 0.000 0.892 159 E CA -1.089 55.296 56.400 -0.026 0.000 0.775 159 E CB 2.428 32.115 29.700 -0.021 0.000 1.207 159 E HN -0.025 nan 8.360 nan 0.000 0.420 160 I N 1.590 122.107 120.570 -0.088 0.000 2.588 160 I HA 0.007 4.177 4.170 -0.001 0.000 0.283 160 I C 1.143 177.124 176.117 -0.227 0.000 1.119 160 I CA 0.662 61.878 61.300 -0.139 0.000 1.419 160 I CB 0.993 38.940 38.000 -0.090 0.000 1.394 160 I HN 0.676 nan 8.210 nan 0.000 0.562 161 A N 3.905 126.487 122.820 -0.397 0.000 2.259 161 A HA 0.739 5.059 4.320 -0.001 0.000 0.213 161 A C 0.861 178.179 177.584 -0.444 0.000 1.209 161 A CA 0.718 52.382 52.037 -0.622 0.000 0.910 161 A CB -0.015 18.018 19.000 -1.611 0.000 0.946 161 A HN 0.868 nan 8.150 nan 0.000 0.497 162 G N -0.262 108.361 108.800 -0.295 0.000 2.336 162 G HA2 0.443 4.403 3.960 -0.001 0.000 0.286 162 G HA3 0.443 4.403 3.960 -0.001 0.000 0.286 162 G C -1.722 173.125 174.900 -0.089 0.000 1.269 162 G CA -0.185 44.824 45.100 -0.152 0.000 0.873 162 G HN 0.635 nan 8.290 nan 0.000 0.494 163 K N -0.780 119.598 120.400 -0.035 0.000 2.498 163 K HA 0.713 5.033 4.320 -0.001 0.000 0.254 163 K C -1.054 175.561 176.600 0.024 0.000 0.933 163 K CA -0.918 55.365 56.287 -0.006 0.000 0.806 163 K CB 2.708 35.206 32.500 -0.003 0.000 1.301 163 K HN 0.414 nan 8.250 nan 0.000 0.432 164 V N 2.745 122.684 119.914 0.041 0.000 2.508 164 V HA 0.004 4.123 4.120 -0.001 0.000 0.281 164 V C 1.141 177.274 176.094 0.065 0.000 1.041 164 V CA -0.229 62.110 62.300 0.065 0.000 1.016 164 V CB 0.916 32.784 31.823 0.074 0.000 0.984 164 V HN 0.773 nan 8.190 nan 0.000 0.478 165 V N -0.095 119.867 119.914 0.080 0.000 3.661 165 V HA 0.485 4.605 4.120 -0.001 0.000 0.271 165 V C 0.243 176.396 176.094 0.098 0.000 1.315 165 V CA 0.459 62.805 62.300 0.077 0.000 1.072 165 V CB 0.433 32.298 31.823 0.069 0.000 0.830 165 V HN 0.804 nan 8.190 nan 0.000 0.443 166 D N -1.109 119.374 120.400 0.138 0.000 2.710 166 D HA 0.490 5.129 4.640 -0.001 0.000 0.276 166 D C -1.627 174.809 176.300 0.227 0.000 1.267 166 D CA -0.431 53.664 54.000 0.158 0.000 0.772 166 D CB 2.038 42.935 40.800 0.162 0.000 1.299 166 D HN 0.120 nan 8.370 nan 0.000 0.421 167 I N 1.305 122.000 120.570 0.209 0.000 2.433 167 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 167 I C -0.698 175.603 176.117 0.307 0.000 1.001 167 I CA -0.768 60.680 61.300 0.247 0.000 1.119 167 I CB 1.444 39.532 38.000 0.147 0.000 1.289 167 I HN 0.212 nan 8.210 nan 0.000 0.438 168 W N 6.717 128.069 121.300 0.087 0.000 2.335 168 W HA 0.506 5.165 4.660 -0.001 0.000 0.307 168 W C -0.206 176.346 176.519 0.055 0.000 1.117 168 W CA -0.713 56.681 57.345 0.083 0.000 1.228 168 W CB 1.333 30.898 29.460 0.175 0.000 1.240 168 W HN 0.141 nan 8.180 nan 0.000 0.468 169 V N 0.840 120.797 119.914 0.072 0.000 2.547 169 V HA 0.451 4.571 4.120 -0.001 0.000 0.299 169 V C -0.265 175.782 176.094 -0.078 0.000 1.040 169 V CA -1.005 61.269 62.300 -0.044 0.000 0.913 169 V CB 1.991 33.673 31.823 -0.234 0.000 0.992 169 V HN 0.468 nan 8.190 nan 0.000 0.449 170 D N 2.877 123.255 120.400 -0.036 0.000 2.352 170 D HA 0.307 4.947 4.640 -0.001 0.000 0.245 170 D C 1.016 177.271 176.300 -0.075 0.000 1.224 170 D CA 0.054 54.043 54.000 -0.019 0.000 0.879 170 D CB 1.225 42.034 40.800 0.014 0.000 1.057 170 D HN 0.632 nan 8.370 nan 0.000 0.491 171 I N 4.973 125.463 120.570 -0.134 0.000 2.202 171 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 171 I C -0.663 175.528 176.117 0.123 0.000 1.091 171 I CA 0.567 61.794 61.300 -0.122 0.000 1.368 171 I CB -0.950 36.962 38.000 -0.146 0.000 1.058 171 I HN 0.367 nan 8.210 nan 0.000 0.410 172 P HA -0.153 nan 4.420 nan 0.000 0.221 172 P C 1.185 178.547 177.300 0.104 0.000 1.145 172 P CA 1.286 64.454 63.100 0.113 0.000 0.795 172 P CB 0.043 31.791 31.700 0.080 0.000 0.775 173 E N -1.356 118.898 120.200 0.090 0.000 2.473 173 E HA 0.060 4.410 4.350 -0.001 0.000 0.204 173 E C 0.087 176.750 176.600 0.104 0.000 0.994 173 E CA 0.087 56.533 56.400 0.076 0.000 0.945 173 E CB 0.060 29.788 29.700 0.046 0.000 0.990 173 E HN 0.306 nan 8.360 nan 0.000 0.493 174 Q N 0.421 120.326 119.800 0.175 0.000 2.443 174 Q HA -0.202 4.137 4.340 -0.001 0.000 0.337 174 Q C -0.070 176.019 176.000 0.149 0.000 1.401 174 Q CA 0.779 56.746 55.803 0.273 0.000 0.943 174 Q CB -1.845 27.031 28.738 0.229 0.000 1.177 174 Q HN 0.351 nan 8.270 nan 0.000 0.394 175 M N -2.828 116.828 119.600 0.094 0.000 2.484 175 M HA 0.799 5.279 4.480 -0.001 0.000 0.289 175 M C -0.897 175.422 176.300 0.033 0.000 1.206 175 M CA -0.834 54.496 55.300 0.050 0.000 0.892 175 M CB 1.948 34.562 32.600 0.023 0.000 1.712 175 M HN 0.049 nan 8.290 nan 0.000 0.462 176 A N 2.397 125.234 122.820 0.028 0.000 2.404 176 A HA 0.479 4.799 4.320 -0.001 0.000 0.273 176 A C 0.446 178.019 177.584 -0.019 0.000 1.144 176 A CA -0.502 51.554 52.037 0.033 0.000 0.806 176 A CB 0.173 19.199 19.000 0.043 0.000 1.080 176 A HN 1.004 nan 8.150 nan 0.000 0.509 177 R N 1.083 121.570 120.500 -0.021 0.000 2.195 177 R HA 0.254 4.593 4.340 -0.001 0.000 0.197 177 R C -0.890 175.106 176.300 -0.505 0.000 0.990 177 R CA 0.780 56.728 56.100 -0.252 0.000 1.048 177 R CB 0.340 30.504 30.300 -0.226 0.000 0.997 177 R HN 0.698 nan 8.270 nan 0.000 0.502 178 F N -0.089 119.902 119.950 0.068 0.000 2.613 178 F HA 0.431 4.958 4.527 -0.001 0.000 0.310 178 F C -0.446 175.382 175.800 0.048 0.000 1.085 178 F CA -0.883 57.116 58.000 -0.002 0.000 0.945 178 F CB 1.513 40.419 39.000 -0.156 0.000 1.298 178 F HN -0.310 nan 8.300 nan 0.000 0.455 179 L N 1.526 122.879 121.223 0.216 0.000 2.309 179 L HA 0.456 4.796 4.340 -0.001 0.000 0.282 179 L C -0.324 176.614 176.870 0.114 0.000 1.036 179 L CA -0.618 54.325 54.840 0.172 0.000 0.806 179 L CB 1.840 43.976 42.059 0.129 0.000 1.220 179 L HN 0.649 nan 8.230 nan 0.000 0.429 180 E N 2.382 122.668 120.200 0.143 0.000 2.115 180 E HA 0.406 4.756 4.350 -0.001 0.000 0.282 180 E C -1.477 175.176 176.600 0.088 0.000 0.987 180 E CA -0.556 55.890 56.400 0.076 0.000 0.797 180 E CB 1.554 31.404 29.700 0.251 0.000 1.086 180 E HN 0.282 nan 8.360 nan 0.000 0.397 181 V N 4.694 124.644 119.914 0.060 0.000 2.459 181 V HA 0.228 4.347 4.120 -0.001 0.000 0.295 181 V C -0.137 175.988 176.094 0.051 0.000 1.029 181 V CA -0.717 61.627 62.300 0.073 0.000 0.874 181 V CB 1.605 33.505 31.823 0.128 0.000 0.985 181 V HN 0.723 nan 8.190 nan 0.000 0.438 182 E N 4.511 124.732 120.200 0.035 0.000 2.146 182 E HA 0.485 4.835 4.350 -0.001 0.000 0.282 182 E C -0.850 175.750 176.600 0.001 0.000 0.989 182 E CA -0.504 55.907 56.400 0.020 0.000 0.799 182 E CB 1.007 30.718 29.700 0.018 0.000 1.088 182 E HN 0.571 nan 8.360 nan 0.000 0.397 183 L N 3.722 124.946 121.223 0.002 0.000 2.468 183 L HA 0.183 4.523 4.340 -0.001 0.000 0.254 183 L C 1.451 178.307 176.870 -0.022 0.000 1.171 183 L CA -0.501 54.330 54.840 -0.015 0.000 0.809 183 L CB 0.266 42.330 42.059 0.009 0.000 1.155 183 L HN 0.522 nan 8.230 nan 0.000 0.473 184 K N 0.979 121.360 120.400 -0.033 0.000 2.360 184 K HA -0.157 4.163 4.320 -0.001 0.000 0.201 184 K C 1.218 177.809 176.600 -0.015 0.000 1.046 184 K CA 1.179 57.450 56.287 -0.026 0.000 0.945 184 K CB -0.167 32.314 32.500 -0.031 0.000 0.750 184 K HN 0.694 nan 8.250 nan 0.000 0.464 185 D N -2.069 118.324 120.400 -0.011 0.000 2.325 185 D HA 0.059 4.698 4.640 -0.001 0.000 0.225 185 D C 0.937 177.233 176.300 -0.007 0.000 1.096 185 D CA 0.693 54.688 54.000 -0.008 0.000 0.844 185 D CB 0.139 40.935 40.800 -0.007 0.000 0.925 185 D HN 0.269 nan 8.370 nan 0.000 0.513 186 G N 0.920 109.716 108.800 -0.006 0.000 2.225 186 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.254 186 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.254 186 G C 0.544 175.443 174.900 -0.001 0.000 0.988 186 G CA 0.492 45.591 45.100 -0.002 0.000 0.625 186 G HN 0.700 nan 8.290 nan 0.000 0.527 187 S N -0.025 115.672 115.700 -0.004 0.000 2.655 187 S HA 0.731 5.201 4.470 -0.001 0.000 0.265 187 S C 0.213 174.811 174.600 -0.002 0.000 1.240 187 S CA 0.649 58.845 58.200 -0.007 0.000 0.986 187 S CB 1.710 64.900 63.200 -0.017 0.000 0.985 187 S HN 1.619 nan 8.310 nan 0.000 0.562 188 T N -1.088 113.460 114.554 -0.010 0.000 2.907 188 T HA 0.765 5.115 4.350 -0.001 0.000 0.292 188 T C -0.863 173.807 174.700 -0.051 0.000 1.043 188 T CA -1.118 60.977 62.100 -0.009 0.000 1.003 188 T CB 1.283 70.160 68.868 0.014 0.000 1.084 188 T HN 0.569 nan 8.240 nan 0.000 0.483 189 R N 1.190 121.659 120.500 -0.051 0.000 2.807 189 R HA 0.583 4.923 4.340 -0.001 0.000 0.276 189 R C -0.875 175.326 176.300 -0.165 0.000 0.979 189 R CA -1.029 55.003 56.100 -0.113 0.000 0.928 189 R CB 1.858 32.128 30.300 -0.050 0.000 1.191 189 R HN 0.706 nan 8.270 nan 0.000 0.471 190 L N 2.606 123.651 121.223 -0.298 0.000 2.309 190 L HA 0.464 4.804 4.340 -0.001 0.000 0.282 190 L C -0.408 176.398 176.870 -0.107 0.000 1.036 190 L CA -0.864 53.760 54.840 -0.359 0.000 0.806 190 L CB 0.982 42.519 42.059 -0.870 0.000 1.220 190 L HN 0.116 nan 8.230 nan 0.000 0.429 191 L N 4.487 125.752 121.223 0.069 0.000 2.333 191 L HA 0.483 4.822 4.340 -0.001 0.000 0.280 191 L C -2.295 174.706 176.870 0.219 0.000 1.004 191 L CA -1.826 53.085 54.840 0.118 0.000 0.820 191 L CB 1.920 44.032 42.059 0.088 0.000 1.247 191 L HN 0.235 nan 8.230 nan 0.000 0.416 192 P HA 0.105 nan 4.420 nan 0.000 0.267 192 P C 0.957 178.203 177.300 -0.090 0.000 1.205 192 P CA -0.205 62.848 63.100 -0.078 0.000 0.765 192 P CB 0.636 32.295 31.700 -0.069 0.000 0.828 193 M N 2.565 122.064 119.600 -0.167 0.000 2.108 193 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 193 M C 1.626 177.893 176.300 -0.055 0.000 1.066 193 M CA 1.936 57.190 55.300 -0.076 0.000 1.107 193 M CB -1.072 31.477 32.600 -0.085 0.000 1.356 193 M HN 0.444 nan 8.290 nan 0.000 0.406 194 Q N -1.172 118.576 119.800 -0.086 0.000 2.452 194 Q HA -0.066 4.274 4.340 -0.001 0.000 0.214 194 Q C 0.838 176.819 176.000 -0.032 0.000 0.966 194 Q CA 0.671 56.442 55.803 -0.054 0.000 0.964 194 Q CB -0.481 28.217 28.738 -0.067 0.000 0.992 194 Q HN 0.394 nan 8.270 nan 0.000 0.517 195 M N 0.200 119.788 119.600 -0.020 0.000 2.327 195 M HA 0.163 4.643 4.480 -0.001 0.000 0.365 195 M C -0.584 175.730 176.300 0.023 0.000 0.992 195 M CA -0.358 54.940 55.300 -0.002 0.000 0.985 195 M CB 1.579 34.172 32.600 -0.011 0.000 1.673 195 M HN 0.095 nan 8.290 nan 0.000 0.586 196 V N -1.857 118.079 119.914 0.035 0.000 3.046 196 V HA 0.819 4.939 4.120 -0.001 0.000 0.316 196 V C -0.759 175.380 176.094 0.075 0.000 1.104 196 V CA -0.901 61.439 62.300 0.067 0.000 1.006 196 V CB 2.113 33.980 31.823 0.074 0.000 1.058 196 V HN 0.101 nan 8.190 nan 0.000 0.440 197 K N 1.861 122.325 120.400 0.107 0.000 2.527 197 K HA 0.599 4.918 4.320 -0.001 0.000 0.240 197 K C -1.165 175.488 176.600 0.089 0.000 0.989 197 K CA -0.443 55.900 56.287 0.094 0.000 0.985 197 K CB 0.958 33.529 32.500 0.118 0.000 1.221 197 K HN 0.741 nan 8.250 nan 0.000 0.458 198 V N 5.131 125.084 119.914 0.064 0.000 2.479 198 V HA 0.135 4.255 4.120 -0.001 0.000 0.281 198 V C 0.317 176.440 176.094 0.048 0.000 1.031 198 V CA 0.082 62.416 62.300 0.058 0.000 1.038 198 V CB 0.718 32.569 31.823 0.048 0.000 0.981 198 V HN 0.727 nan 8.190 nan 0.000 0.478 199 Q N 2.357 122.186 119.800 0.049 0.000 2.572 199 Q HA 0.373 4.713 4.340 -0.001 0.000 0.284 199 Q C 1.131 177.150 176.000 0.031 0.000 1.091 199 Q CA -0.308 55.516 55.803 0.035 0.000 0.840 199 Q CB 1.727 30.487 28.738 0.035 0.000 1.433 199 Q HN 0.767 nan 8.270 nan 0.000 0.471 200 S N 0.106 115.820 115.700 0.024 0.000 2.447 200 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 200 S C 0.937 175.550 174.600 0.023 0.000 1.006 200 S CA 1.443 59.656 58.200 0.022 0.000 0.957 200 S CB -0.210 63.000 63.200 0.016 0.000 0.773 200 S HN 0.752 nan 8.310 nan 0.000 0.507 201 N N 1.232 119.947 118.700 0.025 0.000 2.143 201 N HA 0.120 4.860 4.740 -0.001 0.000 0.222 201 N C 0.043 175.571 175.510 0.030 0.000 1.264 201 N CA -0.371 52.694 53.050 0.024 0.000 0.897 201 N CB 0.510 39.009 38.487 0.020 0.000 1.092 201 N HN 0.699 nan 8.380 nan 0.000 0.516 202 R N -1.592 118.932 120.500 0.040 0.000 2.752 202 R HA 0.545 4.885 4.340 -0.001 0.000 0.277 202 R C -2.116 174.224 176.300 0.066 0.000 1.024 202 R CA -0.831 55.298 56.100 0.050 0.000 0.866 202 R CB 0.769 31.106 30.300 0.060 0.000 1.278 202 R HN -0.196 nan 8.270 nan 0.000 0.473 203 V N 1.735 121.693 119.914 0.075 0.000 2.409 203 V HA 0.343 4.463 4.120 -0.001 0.000 0.291 203 V C -0.590 175.580 176.094 0.127 0.000 1.020 203 V CA -0.578 61.779 62.300 0.095 0.000 0.848 203 V CB 1.244 33.117 31.823 0.083 0.000 0.990 203 V HN 0.640 nan 8.190 nan 0.000 0.430 204 H N 4.582 123.686 119.070 0.057 0.000 2.467 204 H HA 0.560 5.115 4.556 -0.001 0.000 0.326 204 H C -1.343 174.041 175.328 0.094 0.000 1.094 204 H CA -0.391 55.698 56.048 0.068 0.000 1.253 204 H CB 2.005 31.795 29.762 0.047 0.000 1.439 204 H HN 0.408 nan 8.280 nan 0.000 0.479 205 V N 7.438 127.235 119.914 -0.195 0.000 2.304 205 V HA 0.007 4.127 4.120 -0.001 0.000 0.278 205 V C 1.450 177.459 176.094 -0.143 0.000 1.018 205 V CA -0.642 61.638 62.300 -0.033 0.000 0.814 205 V CB 0.854 32.760 31.823 0.139 0.000 1.021 205 V HN 0.834 nan 8.190 nan 0.000 0.440 206 N N 4.422 123.131 118.700 0.014 0.000 2.244 206 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 206 N C 1.748 177.277 175.510 0.033 0.000 1.016 206 N CA 1.535 54.641 53.050 0.094 0.000 0.866 206 N CB 0.393 38.991 38.487 0.185 0.000 0.980 206 N HN 0.706 nan 8.380 nan 0.000 0.430 207 A N 0.358 123.178 122.820 -0.000 0.000 2.067 207 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 207 A C 0.633 178.186 177.584 -0.051 0.000 1.158 207 A CA 0.647 52.665 52.037 -0.032 0.000 0.661 207 A CB 0.031 19.000 19.000 -0.052 0.000 0.801 207 A HN 0.276 nan 8.150 nan 0.000 0.452 208 L N -0.327 120.868 121.223 -0.047 0.000 2.381 208 L HA 0.434 4.774 4.340 -0.001 0.000 0.268 208 L C 0.265 177.214 176.870 0.132 0.000 0.997 208 L CA -0.261 54.551 54.840 -0.046 0.000 0.818 208 L CB 2.051 43.925 42.059 -0.307 0.000 1.310 208 L HN 0.203 nan 8.230 nan 0.000 0.416 209 S N 0.383 116.176 115.700 0.155 0.000 2.646 209 S HA 0.405 4.875 4.470 -0.001 0.000 0.276 209 S C 1.157 175.964 174.600 0.344 0.000 1.222 209 S CA -0.207 58.110 58.200 0.195 0.000 1.014 209 S CB 1.174 64.441 63.200 0.113 0.000 0.991 209 S HN 0.571 nan 8.310 nan 0.000 0.533 210 S N 1.877 117.695 115.700 0.196 0.000 2.378 210 S HA -0.243 4.226 4.470 -0.001 0.000 0.229 210 S C 1.700 176.421 174.600 0.201 0.000 1.052 210 S CA 1.863 60.112 58.200 0.082 0.000 1.084 210 S CB -0.894 62.283 63.200 -0.037 0.000 0.950 210 S HN 0.961 nan 8.310 nan 0.000 0.440 211 D N 1.308 121.801 120.400 0.154 0.000 2.263 211 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 211 D C 1.611 178.021 176.300 0.182 0.000 0.971 211 D CA 0.845 54.926 54.000 0.134 0.000 0.867 211 D CB -0.321 40.533 40.800 0.090 0.000 0.929 211 D HN 0.396 nan 8.370 nan 0.000 0.492 212 L N -0.936 120.434 121.223 0.245 0.000 2.558 212 L HA 0.090 4.430 4.340 -0.001 0.000 0.225 212 L C 1.888 178.911 176.870 0.254 0.000 1.128 212 L CA -0.167 54.817 54.840 0.239 0.000 0.868 212 L CB -0.199 41.961 42.059 0.168 0.000 1.006 212 L HN -0.167 nan 8.230 nan 0.000 0.454 213 F N 0.586 120.586 119.950 0.085 0.000 2.171 213 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 213 F C 2.575 178.361 175.800 -0.024 0.000 1.090 213 F CA 1.285 59.309 58.000 0.041 0.000 1.293 213 F CB -0.545 38.463 39.000 0.013 0.000 1.013 213 F HN 0.057 nan 8.300 nan 0.000 0.486 214 A N -0.085 122.832 122.820 0.161 0.000 1.972 214 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 214 A C 2.489 180.039 177.584 -0.057 0.000 1.169 214 A CA 1.609 53.671 52.037 0.042 0.000 0.635 214 A CB -1.502 17.524 19.000 0.043 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.446 215 G N -0.565 108.196 108.800 -0.064 0.000 2.650 215 G HA2 0.183 4.142 3.960 -0.001 0.000 0.214 215 G HA3 0.183 4.142 3.960 -0.001 0.000 0.214 215 G C 0.615 175.055 174.900 -0.767 0.000 1.136 215 G CA -0.097 44.873 45.100 -0.218 0.000 0.789 215 G HN 0.480 nan 8.290 nan 0.000 0.536 216 I N 1.857 121.989 120.570 -0.730 0.000 2.683 216 I HA 0.084 4.254 4.170 -0.001 0.000 0.286 216 I C -1.881 173.900 176.117 -0.560 0.000 1.175 216 I CA -1.629 59.153 61.300 -0.863 0.000 1.429 216 I CB 0.848 38.606 38.000 -0.403 0.000 1.371 216 I HN -0.085 nan 8.210 nan 0.000 0.569 217 P HA -0.033 nan 4.420 nan 0.000 0.261 217 P C -0.576 176.549 177.300 -0.292 0.000 1.173 217 P CA 0.282 63.174 63.100 -0.347 0.000 0.760 217 P CB 0.271 31.773 31.700 -0.331 0.000 0.783 218 T N 2.374 116.785 114.554 -0.239 0.000 2.902 218 T HA 0.611 4.961 4.350 -0.001 0.000 0.280 218 T C 0.616 175.193 174.700 -0.206 0.000 0.992 218 T CA -0.828 61.148 62.100 -0.206 0.000 1.015 218 T CB 0.588 69.365 68.868 -0.151 0.000 1.044 218 T HN 0.293 nan 8.240 nan 0.000 0.520 219 I N -1.005 119.448 120.570 -0.194 0.000 2.498 219 I HA 0.487 4.656 4.170 -0.001 0.000 0.301 219 I C 0.889 176.946 176.117 -0.100 0.000 0.984 219 I CA -1.151 60.049 61.300 -0.167 0.000 1.204 219 I CB 1.475 39.355 38.000 -0.200 0.000 1.362 219 I HN 0.495 nan 8.210 nan 0.000 0.471 220 K N 2.108 122.461 120.400 -0.080 0.000 2.025 220 K HA -0.028 4.292 4.320 -0.001 0.000 0.207 220 K C 0.945 177.528 176.600 -0.027 0.000 1.049 220 K CA 1.172 57.427 56.287 -0.053 0.000 0.933 220 K CB -0.076 32.395 32.500 -0.047 0.000 0.714 220 K HN 0.695 nan 8.250 nan 0.000 0.438 221 S N 0.730 116.424 115.700 -0.009 0.000 2.489 221 S HA 0.196 4.665 4.470 -0.001 0.000 0.291 221 S C -1.983 172.650 174.600 0.056 0.000 1.151 221 S CA -1.966 56.243 58.200 0.015 0.000 1.082 221 S CB 1.202 64.413 63.200 0.018 0.000 1.019 221 S HN -0.025 nan 8.310 nan 0.000 0.492 222 P HA 0.004 nan 4.420 nan 0.000 0.234 222 P C 0.737 178.145 177.300 0.180 0.000 1.167 222 P CA 0.785 63.957 63.100 0.121 0.000 0.763 222 P CB -0.256 31.484 31.700 0.067 0.000 0.835 223 T N -3.185 111.423 114.554 0.091 0.000 3.054 223 T HA 0.179 4.529 4.350 -0.001 0.000 0.255 223 T C 0.483 175.156 174.700 -0.044 0.000 1.035 223 T CA -0.318 61.753 62.100 -0.048 0.000 0.941 223 T CB -0.024 68.795 68.868 -0.082 0.000 1.026 223 T HN 0.364 nan 8.240 nan 0.000 0.533 224 E N -0.451 119.875 120.200 0.211 0.000 2.412 224 E HA 0.677 5.026 4.350 -0.001 0.000 0.279 224 E C -1.988 174.777 176.600 0.276 0.000 0.984 224 E CA -1.247 55.301 56.400 0.247 0.000 0.788 224 E CB 2.090 31.837 29.700 0.078 0.000 1.277 224 E HN -0.024 nan 8.360 nan 0.000 0.455 225 V N 1.406 121.446 119.914 0.210 0.000 2.656 225 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 225 V C -0.469 175.622 176.094 -0.006 0.000 1.051 225 V CA 0.128 62.414 62.300 -0.022 0.000 0.893 225 V CB 1.974 33.653 31.823 -0.240 0.000 0.999 225 V HN 0.954 nan 8.190 nan 0.000 0.426 226 T N 3.856 118.382 114.554 -0.048 0.000 2.902 226 T HA 0.439 4.789 4.350 -0.001 0.000 0.280 226 T C 1.275 175.962 174.700 -0.021 0.000 0.992 226 T CA -0.527 61.558 62.100 -0.025 0.000 1.015 226 T CB 1.252 70.097 68.868 -0.038 0.000 1.044 226 T HN 0.520 nan 8.240 nan 0.000 0.520 227 L N 0.663 121.889 121.223 0.005 0.000 2.042 227 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 227 L C 2.713 179.586 176.870 0.006 0.000 1.076 227 L CA 1.057 55.910 54.840 0.022 0.000 0.749 227 L CB -0.676 41.402 42.059 0.032 0.000 0.893 227 L HN 0.629 nan 8.230 nan 0.000 0.432 228 L N 0.076 121.288 121.223 -0.018 0.000 2.012 228 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 228 L C 2.502 179.292 176.870 -0.134 0.000 1.073 228 L CA 1.925 56.732 54.840 -0.054 0.000 0.748 228 L CB -0.325 41.691 42.059 -0.071 0.000 0.891 228 L HN 0.384 nan 8.230 nan 0.000 0.431 229 E N -0.330 119.781 120.200 -0.147 0.000 2.077 229 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 229 E C 1.973 178.467 176.600 -0.176 0.000 0.989 229 E CA 1.384 57.662 56.400 -0.203 0.000 0.800 229 E CB -0.016 29.561 29.700 -0.205 0.000 0.746 229 E HN 0.574 nan 8.360 nan 0.000 0.452 230 E N 0.615 120.755 120.200 -0.100 0.000 2.077 230 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 230 E C 1.688 178.314 176.600 0.043 0.000 0.989 230 E CA 1.279 57.680 56.400 0.003 0.000 0.800 230 E CB -0.056 29.718 29.700 0.124 0.000 0.746 230 E HN 0.180 nan 8.360 nan 0.000 0.452 231 D N 0.322 120.741 120.400 0.032 0.000 2.117 231 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 231 D C 1.738 178.084 176.300 0.076 0.000 0.982 231 D CA 1.059 55.111 54.000 0.086 0.000 0.828 231 D CB 0.163 41.044 40.800 0.136 0.000 0.967 231 D HN 0.002 nan 8.370 nan 0.000 0.464 232 K N -0.129 120.212 120.400 -0.098 0.000 2.026 232 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 232 K C 2.188 178.754 176.600 -0.057 0.000 1.048 232 K CA 0.791 56.943 56.287 -0.225 0.000 0.929 232 K CB -0.064 32.114 32.500 -0.536 0.000 0.713 232 K HN 0.215 nan 8.250 nan 0.000 0.439 233 I N 0.846 121.368 120.570 -0.081 0.000 2.142 233 I HA -0.368 3.801 4.170 -0.001 0.000 0.240 233 I C 2.488 178.654 176.117 0.082 0.000 1.078 233 I CA 1.098 62.374 61.300 -0.041 0.000 1.343 233 I CB -0.433 37.497 38.000 -0.117 0.000 1.046 233 I HN 0.262 nan 8.210 nan 0.000 0.405 234 C N 0.915 120.278 119.300 0.104 0.000 2.429 234 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 234 C C 2.969 178.024 174.990 0.108 0.000 1.262 234 C CA 0.992 60.077 59.018 0.111 0.000 1.733 234 C CB -1.790 26.014 27.740 0.107 0.000 2.010 234 C HN 0.696 nan 8.230 nan 0.000 0.483 235 G N -1.268 107.618 108.800 0.144 0.000 2.421 235 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 235 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 235 G C 1.398 176.396 174.900 0.163 0.000 1.171 235 G CA 1.024 46.225 45.100 0.167 0.000 0.775 235 G HN 0.568 nan 8.290 nan 0.000 0.543 236 Y N 1.187 121.528 120.300 0.068 0.000 2.097 236 Y HA -0.183 4.367 4.550 -0.001 0.000 0.282 236 Y C 2.940 178.842 175.900 0.003 0.000 1.152 236 Y CA 1.954 60.078 58.100 0.039 0.000 1.136 236 Y CB -0.377 38.075 38.460 -0.014 0.000 0.975 236 Y HN 0.039 nan 8.280 nan 0.000 0.498 237 V N 0.403 120.399 119.914 0.136 0.000 2.287 237 V HA -0.367 3.752 4.120 -0.001 0.000 0.248 237 V C 2.649 178.712 176.094 -0.051 0.000 1.053 237 V CA 1.985 64.294 62.300 0.015 0.000 1.027 237 V CB -1.664 30.177 31.823 0.030 0.000 0.646 237 V HN 0.580 nan 8.190 nan 0.000 0.447 238 A N 0.538 123.347 122.820 -0.019 0.000 1.933 238 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 238 A C 2.396 179.937 177.584 -0.071 0.000 1.175 238 A CA 1.745 53.760 52.037 -0.037 0.000 0.628 238 A CB -1.189 17.802 19.000 -0.015 0.000 0.814 238 A HN 0.558 nan 8.150 nan 0.000 0.444 239 G N -0.516 108.244 108.800 -0.066 0.000 2.479 239 G HA2 0.007 3.967 3.960 -0.001 0.000 0.220 239 G HA3 0.007 3.967 3.960 -0.001 0.000 0.220 239 G C 1.390 176.234 174.900 -0.094 0.000 1.115 239 G CA 1.143 46.209 45.100 -0.056 0.000 0.757 239 G HN 0.706 nan 8.290 nan 0.000 0.560 240 G N 0.745 109.459 108.800 -0.144 0.000 2.470 240 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.220 240 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.220 240 G C 1.710 176.553 174.900 -0.096 0.000 1.121 240 G CA 0.545 45.572 45.100 -0.122 0.000 0.766 240 G HN 0.456 nan 8.290 nan 0.000 0.553 241 L N -0.558 120.596 121.223 -0.114 0.000 2.056 241 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 241 L C 2.845 179.625 176.870 -0.150 0.000 1.078 241 L CA 1.306 56.084 54.840 -0.105 0.000 0.749 241 L CB -0.289 41.714 42.059 -0.094 0.000 0.901 241 L HN 0.284 nan 8.230 nan 0.000 0.433 242 M N -1.379 118.052 119.600 -0.281 0.000 2.115 242 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 242 M C 2.247 178.369 176.300 -0.297 0.000 1.079 242 M CA 1.741 56.803 55.300 -0.397 0.000 1.143 242 M CB -0.031 32.115 32.600 -0.756 0.000 1.332 242 M HN 0.055 nan 8.290 nan 0.000 0.421 243 Y N -0.231 120.033 120.300 -0.059 0.000 2.457 243 Y HA 0.169 4.719 4.550 -0.001 0.000 0.292 243 Y C 2.301 178.169 175.900 -0.054 0.000 1.125 243 Y CA 0.801 58.865 58.100 -0.059 0.000 1.254 243 Y CB -0.926 37.484 38.460 -0.084 0.000 1.012 243 Y HN 0.339 nan 8.280 nan 0.000 0.555 244 A N -0.385 122.472 122.820 0.063 0.000 2.275 244 A HA 0.404 4.723 4.320 -0.001 0.000 0.212 244 A C 2.277 179.878 177.584 0.028 0.000 1.201 244 A CA 0.650 52.709 52.037 0.037 0.000 0.843 244 A CB -0.745 18.259 19.000 0.008 0.000 0.873 244 A HN 0.285 nan 8.150 nan 0.000 0.492 245 A N 1.514 124.343 122.820 0.014 0.000 1.948 245 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 245 A C 0.170 177.767 177.584 0.022 0.000 1.177 245 A CA 2.004 54.046 52.037 0.008 0.000 0.636 245 A CB -1.621 17.372 19.000 -0.011 0.000 0.815 245 A HN 0.443 nan 8.150 nan 0.000 0.449 246 P HA -0.126 nan 4.420 nan 0.000 0.221 246 P C 0.749 178.069 177.300 0.032 0.000 1.145 246 P CA 1.389 64.508 63.100 0.032 0.000 0.795 246 P CB -0.012 31.710 31.700 0.036 0.000 0.775 247 K N -1.570 118.852 120.400 0.037 0.000 2.358 247 K HA 0.116 4.436 4.320 -0.001 0.000 0.197 247 K C 0.691 177.317 176.600 0.044 0.000 1.025 247 K CA -0.271 56.040 56.287 0.040 0.000 1.104 247 K CB 0.287 32.815 32.500 0.047 0.000 0.855 247 K HN -0.065 nan 8.250 nan 0.000 0.531 248 R N 2.371 122.895 120.500 0.040 0.000 2.242 248 R HA 0.085 4.424 4.340 -0.001 0.000 0.334 248 R C -0.714 175.615 176.300 0.047 0.000 1.071 248 R CA -0.091 56.038 56.100 0.048 0.000 0.922 248 R CB 0.286 30.610 30.300 0.040 0.000 1.023 248 R HN -0.107 nan 8.270 nan 0.000 0.458 249 K N 2.269 122.704 120.400 0.057 0.000 2.237 249 K HA 0.103 4.423 4.320 -0.001 0.000 0.270 249 K C 0.185 176.813 176.600 0.046 0.000 1.015 249 K CA -0.214 56.102 56.287 0.048 0.000 0.949 249 K CB 0.983 33.513 32.500 0.051 0.000 0.976 249 K HN 0.771 nan 8.250 nan 0.000 0.472 250 S N 0.037 115.755 115.700 0.030 0.000 2.600 250 S HA -0.011 4.458 4.470 -0.001 0.000 0.265 250 S C 1.618 176.226 174.600 0.014 0.000 1.325 250 S CA -0.476 57.736 58.200 0.020 0.000 1.002 250 S CB 0.803 64.011 63.200 0.014 0.000 0.921 250 S HN 0.472 nan 8.310 nan 0.000 0.554 251 V N -0.400 119.516 119.914 0.003 0.000 2.392 251 V HA -0.133 3.986 4.120 -0.001 0.000 0.249 251 V C 2.191 178.279 176.094 -0.009 0.000 1.059 251 V CA 1.817 64.111 62.300 -0.011 0.000 1.051 251 V CB -1.448 30.366 31.823 -0.014 0.000 0.658 251 V HN 0.736 nan 8.190 nan 0.000 0.455 252 V N 0.786 120.698 119.914 -0.002 0.000 2.515 252 V HA -0.038 4.081 4.120 -0.001 0.000 0.250 252 V C 2.780 178.876 176.094 0.002 0.000 1.058 252 V CA 2.093 64.393 62.300 -0.001 0.000 1.064 252 V CB -0.458 31.365 31.823 0.001 0.000 0.675 252 V HN 0.659 nan 8.190 nan 0.000 0.461 253 A N -0.202 122.622 122.820 0.008 0.000 1.930 253 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 253 A C 2.379 179.971 177.584 0.014 0.000 1.175 253 A CA 1.781 53.826 52.037 0.014 0.000 0.627 253 A CB -0.816 18.197 19.000 0.021 0.000 0.815 253 A HN 0.784 nan 8.150 nan 0.000 0.443 254 A N 0.344 123.169 122.820 0.008 0.000 1.968 254 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 254 A C 2.045 179.619 177.584 -0.016 0.000 1.169 254 A CA 1.484 53.519 52.037 -0.002 0.000 0.638 254 A CB -0.656 18.322 19.000 -0.036 0.000 0.812 254 A HN 0.800 nan 8.150 nan 0.000 0.446 255 M N -1.629 117.961 119.600 -0.016 0.000 2.581 255 M HA 0.545 5.025 4.480 -0.001 0.000 0.224 255 M C 0.008 176.304 176.300 -0.006 0.000 1.171 255 M CA 0.251 55.542 55.300 -0.015 0.000 0.993 255 M CB -0.118 32.472 32.600 -0.016 0.000 1.685 255 M HN 0.174 nan 8.290 nan 0.000 0.479 256 L N 0.000 121.223 121.223 -0.000 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 256 L CA 0.000 54.842 54.840 0.003 0.000 0.813 256 L CB 0.000 42.062 42.059 0.004 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502