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 2zlz_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTQYIGRFAP SPSGELHFGS LIAALGSYLQ ARARQGRWLV RIEDIDPPRE DATA SEQUENCE VPGAAETILR QLEHYGLHWD GDVLWQSQRH DAYREALAWL HEQGLSYYCT DATA SEQUENCE CTRARIQSIG GIYDGHCRVL HHGPDNAAVR IRQQHPVTQF TDQLRGIIHA DATA SEQUENCE DEKLAREDFI IHRRDGLFAY NLAVVVDDHF QGVTEIVRGA DLIEPTVRQI DATA SEQUENCE SLYQLFGWKV PDYIHLPLAL NPQGAKLSKQ NHAPALPKGD PRPVLIAALQ DATA SEQUENCE FLGQQAEAHW QDFSVEQILQ SAVKNWRLTA VPESAIVNST FSNASC 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.298 176.300 -0.004 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 3 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 4 T N 1.114 115.661 114.554 -0.012 0.000 2.898 4 T HA 0.168 4.516 4.350 -0.003 0.000 0.301 4 T C 0.106 174.802 174.700 -0.006 0.000 1.049 4 T CA 0.168 62.255 62.100 -0.022 0.000 1.095 4 T CB 1.156 69.998 68.868 -0.044 0.000 0.976 4 T HN 0.096 nan 8.240 nan 0.000 0.539 5 Q N 1.978 121.775 119.800 -0.004 0.000 2.392 5 Q HA 0.120 4.458 4.340 -0.003 0.000 0.262 5 Q C -0.784 175.249 176.000 0.054 0.000 1.003 5 Q CA -0.354 55.467 55.803 0.030 0.000 0.888 5 Q CB 0.335 29.086 28.738 0.021 0.000 1.260 5 Q HN 0.759 nan 8.270 nan 0.000 0.435 6 Y N 3.776 124.052 120.300 -0.041 0.000 2.511 6 Y HA 0.270 4.818 4.550 -0.003 0.000 0.332 6 Y C -0.716 175.159 175.900 -0.041 0.000 1.177 6 Y CA 0.128 58.203 58.100 -0.041 0.000 1.422 6 Y CB 0.468 38.906 38.460 -0.036 0.000 1.271 6 Y HN 0.486 nan 8.280 nan 0.000 0.550 7 I N 6.459 126.857 120.570 -0.285 0.000 2.500 7 I HA 0.432 4.600 4.170 -0.003 0.000 0.286 7 I C 0.094 176.032 176.117 -0.298 0.000 1.063 7 I CA -0.554 60.664 61.300 -0.136 0.000 1.062 7 I CB 1.689 39.602 38.000 -0.145 0.000 1.223 7 I HN 0.803 nan 8.210 nan 0.000 0.435 8 G N 5.418 114.232 108.800 0.023 0.000 2.788 8 G HA2 0.908 4.866 3.960 -0.003 0.000 0.293 8 G HA3 0.908 4.866 3.960 -0.003 0.000 0.293 8 G C -1.295 173.654 174.900 0.080 0.000 1.305 8 G CA -0.444 44.706 45.100 0.084 0.000 1.005 8 G HN 0.560 nan 8.290 nan 0.000 0.496 9 R N -1.394 119.144 120.500 0.063 0.000 2.712 9 R HA 0.497 4.835 4.340 -0.003 0.000 0.272 9 R C -2.562 173.739 176.300 0.002 0.000 1.032 9 R CA -1.040 54.968 56.100 -0.153 0.000 0.874 9 R CB 0.859 31.045 30.300 -0.190 0.000 1.256 9 R HN 0.629 nan 8.270 nan 0.000 0.468 10 F N 1.358 121.081 119.950 -0.379 0.000 2.449 10 F HA 0.760 5.285 4.527 -0.002 0.000 0.342 10 F C -0.972 174.672 175.800 -0.261 0.000 1.127 10 F CA -0.981 56.915 58.000 -0.174 0.000 0.975 10 F CB 1.932 40.891 39.000 -0.068 0.000 1.146 10 F HN 0.781 nan 8.300 nan 0.000 0.444 11 A N 8.465 130.917 122.820 -0.613 0.000 3.204 11 A HA 0.478 4.796 4.320 -0.003 0.000 0.327 11 A C -2.811 174.384 177.584 -0.647 0.000 0.998 11 A CA -1.314 50.384 52.037 -0.565 0.000 0.891 11 A CB -0.641 18.209 19.000 -0.250 0.000 1.061 11 A HN 0.491 nan 8.150 nan 0.000 0.478 12 P HA 0.226 nan 4.420 nan 0.000 0.274 12 P C -0.157 176.928 177.300 -0.358 0.000 1.231 12 P CA 0.161 62.866 63.100 -0.659 0.000 0.790 12 P CB 1.206 32.468 31.700 -0.731 0.000 0.951 13 S N 2.716 118.284 115.700 -0.221 0.000 2.480 13 S HA 0.313 4.782 4.470 -0.003 0.000 0.286 13 S C -1.766 172.782 174.600 -0.087 0.000 1.180 13 S CA -1.078 57.043 58.200 -0.133 0.000 1.075 13 S CB 0.546 63.684 63.200 -0.104 0.000 0.996 13 S HN 0.428 nan 8.310 nan 0.000 0.487 14 P HA 0.123 nan 4.420 nan 0.000 0.220 14 P C 0.325 177.636 177.300 0.018 0.000 1.778 14 P CA -0.136 62.956 63.100 -0.012 0.000 0.912 14 P CB -0.529 31.180 31.700 0.015 0.000 1.861 15 S N -1.319 114.389 115.700 0.014 0.000 2.575 15 S HA 0.447 4.915 4.470 -0.003 0.000 0.215 15 S C 0.942 175.569 174.600 0.045 0.000 0.966 15 S CA 0.091 58.306 58.200 0.024 0.000 0.911 15 S CB 0.124 63.329 63.200 0.007 0.000 0.780 15 S HN 0.371 nan 8.310 nan 0.000 0.514 16 G N 0.927 109.763 108.800 0.060 0.000 2.441 16 G HA2 0.456 4.414 3.960 -0.003 0.000 0.294 16 G HA3 0.456 4.414 3.960 -0.003 0.000 0.294 16 G C -1.511 173.445 174.900 0.093 0.000 1.393 16 G CA -0.760 44.393 45.100 0.089 0.000 0.796 16 G HN 0.335 nan 8.290 nan 0.000 0.494 17 E N -0.735 119.531 120.200 0.110 0.000 2.359 17 E HA 0.598 4.946 4.350 -0.003 0.000 0.255 17 E C -0.174 176.487 176.600 0.101 0.000 1.191 17 E CA -0.887 55.569 56.400 0.094 0.000 0.952 17 E CB 1.062 30.819 29.700 0.095 0.000 1.152 17 E HN 0.379 nan 8.360 nan 0.000 0.496 18 L N 1.901 123.153 121.223 0.048 0.000 2.456 18 L HA 0.162 4.500 4.340 -0.003 0.000 0.272 18 L C 0.694 177.559 176.870 -0.009 0.000 1.189 18 L CA -0.193 54.617 54.840 -0.051 0.000 0.846 18 L CB -0.067 41.925 42.059 -0.111 0.000 1.111 18 L HN 0.638 nan 8.230 nan 0.000 0.475 19 H N 0.723 119.791 119.070 -0.003 0.000 2.869 19 H HA 0.202 4.757 4.556 -0.003 0.000 0.342 19 H C 0.447 175.754 175.328 -0.035 0.000 1.250 19 H CA -0.866 55.202 56.048 0.033 0.000 1.217 19 H CB 1.082 30.886 29.762 0.070 0.000 1.917 19 H HN 0.456 nan 8.280 nan 0.000 0.586 20 F N 1.662 121.597 119.950 -0.025 0.000 2.120 20 F HA -0.106 4.419 4.527 -0.003 0.000 0.300 20 F C 2.410 178.008 175.800 -0.337 0.000 1.095 20 F CA 2.449 60.255 58.000 -0.323 0.000 1.249 20 F CB -0.722 37.999 39.000 -0.465 0.000 0.995 20 F HN 0.782 nan 8.300 nan 0.000 0.480 21 G N -0.978 107.818 108.800 -0.007 0.000 2.418 21 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.217 21 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.217 21 G C 1.711 176.417 174.900 -0.323 0.000 1.158 21 G CA 1.150 46.170 45.100 -0.133 0.000 0.771 21 G HN 0.491 nan 8.290 nan 0.000 0.545 22 S N 0.400 115.752 115.700 -0.579 0.000 2.428 22 S HA 0.015 4.483 4.470 -0.003 0.000 0.230 22 S C 2.177 176.521 174.600 -0.428 0.000 1.014 22 S CA 1.006 58.972 58.200 -0.391 0.000 0.957 22 S CB -0.230 62.724 63.200 -0.410 0.000 0.784 22 S HN 0.219 nan 8.310 nan 0.000 0.499 23 L N 1.708 122.587 121.223 -0.573 0.000 2.083 23 L HA 0.049 4.387 4.340 -0.003 0.000 0.209 23 L C 2.063 178.534 176.870 -0.665 0.000 1.083 23 L CA 1.443 55.887 54.840 -0.661 0.000 0.752 23 L CB -0.674 40.944 42.059 -0.735 0.000 0.899 23 L HN 0.181 nan 8.230 nan 0.000 0.433 24 I N 0.234 120.370 120.570 -0.725 0.000 2.208 24 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 24 I C 2.659 178.577 176.117 -0.332 0.000 1.097 24 I CA 1.516 62.459 61.300 -0.595 0.000 1.363 24 I CB -1.854 35.715 38.000 -0.718 0.000 1.051 24 I HN 0.390 nan 8.210 nan 0.000 0.413 25 A N 0.713 123.375 122.820 -0.263 0.000 1.898 25 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 25 A C 2.576 180.031 177.584 -0.215 0.000 1.181 25 A CA 1.910 53.893 52.037 -0.090 0.000 0.620 25 A CB -0.741 18.328 19.000 0.115 0.000 0.819 25 A HN 0.411 nan 8.150 nan 0.000 0.442 26 A N -0.579 121.818 122.820 -0.704 0.000 1.873 26 A HA -0.001 4.317 4.320 -0.003 0.000 0.215 26 A C 2.142 179.463 177.584 -0.439 0.000 1.186 26 A CA 1.710 53.196 52.037 -0.918 0.000 0.616 26 A CB -0.637 17.511 19.000 -1.420 0.000 0.823 26 A HN 0.630 nan 8.150 nan 0.000 0.442 27 L N 0.083 121.026 121.223 -0.465 0.000 2.056 27 L HA 0.013 4.351 4.340 -0.003 0.000 0.207 27 L C 2.422 179.095 176.870 -0.329 0.000 1.078 27 L CA 2.302 56.898 54.840 -0.406 0.000 0.749 27 L CB -1.081 40.759 42.059 -0.365 0.000 0.901 27 L HN 0.308 nan 8.230 nan 0.000 0.433 28 G N -1.259 107.403 108.800 -0.229 0.000 2.421 28 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.216 28 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.216 28 G C 1.621 176.379 174.900 -0.237 0.000 1.171 28 G CA 1.130 46.127 45.100 -0.172 0.000 0.775 28 G HN 0.580 nan 8.290 nan 0.000 0.543 29 S N -0.473 115.183 115.700 -0.073 0.000 2.383 29 S HA -0.136 4.332 4.470 -0.003 0.000 0.227 29 S C 2.159 176.669 174.600 -0.150 0.000 1.026 29 S CA 1.334 59.575 58.200 0.068 0.000 0.981 29 S CB -0.630 62.802 63.200 0.386 0.000 0.818 29 S HN 0.492 nan 8.310 nan 0.000 0.472 30 Y N 2.446 122.333 120.300 -0.688 0.000 2.163 30 Y HA 0.046 4.594 4.550 -0.003 0.000 0.288 30 Y C 2.035 177.440 175.900 -0.824 0.000 1.136 30 Y CA 1.418 58.749 58.100 -1.283 0.000 1.147 30 Y CB -0.441 37.074 38.460 -1.575 0.000 0.987 30 Y HN 0.187 nan 8.280 nan 0.000 0.509 31 L N 0.019 120.834 121.223 -0.680 0.000 2.046 31 L HA -0.225 4.114 4.340 -0.003 0.000 0.208 31 L C 2.568 178.704 176.870 -1.224 0.000 1.077 31 L CA 1.785 56.066 54.840 -0.932 0.000 0.747 31 L CB -0.677 40.698 42.059 -1.141 0.000 0.896 31 L HN 0.273 nan 8.230 nan 0.000 0.432 32 Q N 0.369 119.460 119.800 -1.182 0.000 2.079 32 Q HA -0.161 4.178 4.340 -0.003 0.000 0.200 32 Q C 2.157 177.771 176.000 -0.644 0.000 0.974 32 Q CA 2.016 57.362 55.803 -0.763 0.000 0.840 32 Q CB -0.201 28.392 28.738 -0.243 0.000 0.898 32 Q HN 0.406 nan 8.270 nan 0.000 0.430 33 A N 0.571 123.069 122.820 -0.536 0.000 1.858 33 A HA -0.183 4.136 4.320 -0.003 0.000 0.216 33 A C 2.076 179.330 177.584 -0.550 0.000 1.190 33 A CA 1.607 53.340 52.037 -0.508 0.000 0.617 33 A CB -0.511 18.484 19.000 -0.008 0.000 0.827 33 A HN 0.282 nan 8.150 nan 0.000 0.443 34 R N -0.232 119.901 120.500 -0.611 0.000 2.115 34 R HA -0.000 4.338 4.340 -0.003 0.000 0.230 34 R C 2.308 178.383 176.300 -0.375 0.000 1.111 34 R CA 1.344 57.137 56.100 -0.512 0.000 0.976 34 R CB -1.407 28.484 30.300 -0.682 0.000 0.870 34 R HN 0.538 nan 8.270 nan 0.000 0.445 35 A N 1.168 123.747 122.820 -0.401 0.000 1.969 35 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 35 A C 1.808 179.270 177.584 -0.204 0.000 1.169 35 A CA 0.966 52.871 52.037 -0.220 0.000 0.635 35 A CB -0.149 18.792 19.000 -0.098 0.000 0.810 35 A HN 0.048 nan 8.150 nan 0.000 0.445 36 R N -0.435 119.852 120.500 -0.354 0.000 2.335 36 R HA 0.086 4.424 4.340 -0.003 0.000 0.223 36 R C -0.199 175.955 176.300 -0.244 0.000 0.940 36 R CA 0.287 56.181 56.100 -0.345 0.000 1.086 36 R CB -0.507 29.373 30.300 -0.700 0.000 1.073 36 R HN 0.726 nan 8.270 nan 0.000 0.504 37 Q N -0.853 118.820 119.800 -0.211 0.000 2.457 37 Q HA -0.177 4.162 4.340 -0.003 0.000 0.283 37 Q C 0.335 176.286 176.000 -0.082 0.000 1.234 37 Q CA 0.756 56.482 55.803 -0.127 0.000 0.877 37 Q CB -1.441 27.252 28.738 -0.075 0.000 1.250 37 Q HN 0.513 nan 8.270 nan 0.000 0.481 38 G N -0.294 108.441 108.800 -0.108 0.000 2.938 38 G HA2 0.659 4.618 3.960 -0.003 0.000 0.258 38 G HA3 0.659 4.618 3.960 -0.003 0.000 0.258 38 G C -0.434 174.511 174.900 0.075 0.000 1.356 38 G CA -0.885 44.251 45.100 0.059 0.000 1.052 38 G HN 0.047 nan 8.290 nan 0.000 0.550 39 R N -1.300 119.294 120.500 0.156 0.000 2.536 39 R HA 0.331 4.669 4.340 -0.003 0.000 0.279 39 R C -1.605 174.849 176.300 0.257 0.000 1.001 39 R CA -0.550 55.639 56.100 0.147 0.000 1.027 39 R CB 2.275 32.627 30.300 0.087 0.000 1.096 39 R HN 0.510 nan 8.270 nan 0.000 0.502 40 W N 4.277 125.606 121.300 0.049 0.000 2.554 40 W HA 0.385 5.044 4.660 -0.002 0.000 0.324 40 W C -1.510 175.098 176.519 0.149 0.000 1.018 40 W CA -0.543 56.853 57.345 0.085 0.000 1.243 40 W CB 0.681 30.176 29.460 0.058 0.000 1.345 40 W HN 0.413 nan 8.180 nan 0.000 0.441 41 L N 5.945 126.994 121.223 -0.289 0.000 2.352 41 L HA 0.780 5.118 4.340 -0.003 0.000 0.269 41 L C -0.402 176.055 176.870 -0.689 0.000 1.034 41 L CA -1.597 53.035 54.840 -0.346 0.000 0.806 41 L CB 1.383 43.311 42.059 -0.219 0.000 1.244 41 L HN 0.010 nan 8.230 nan 0.000 0.447 42 V N 1.629 121.170 119.914 -0.621 0.000 2.487 42 V HA 0.501 4.620 4.120 -0.003 0.000 0.298 42 V C -0.414 175.297 176.094 -0.638 0.000 1.028 42 V CA -0.596 61.253 62.300 -0.750 0.000 0.860 42 V CB 1.971 33.178 31.823 -1.026 0.000 0.991 42 V HN 0.714 nan 8.190 nan 0.000 0.427 43 R N 4.928 125.088 120.500 -0.567 0.000 2.513 43 R HA 0.576 4.914 4.340 -0.003 0.000 0.301 43 R C -1.375 174.594 176.300 -0.551 0.000 0.968 43 R CA -0.724 55.082 56.100 -0.490 0.000 0.872 43 R CB 1.319 31.441 30.300 -0.297 0.000 1.177 43 R HN 0.555 nan 8.270 nan 0.000 0.444 44 I N 4.245 124.422 120.570 -0.655 0.000 2.352 44 I HA 0.125 4.294 4.170 -0.003 0.000 0.290 44 I C 0.278 176.227 176.117 -0.280 0.000 1.036 44 I CA 0.015 60.968 61.300 -0.578 0.000 1.336 44 I CB 1.478 38.942 38.000 -0.894 0.000 1.407 44 I HN 0.696 nan 8.210 nan 0.000 0.497 45 E N 5.357 125.437 120.200 -0.200 0.000 2.232 45 E HA 0.031 4.380 4.350 -0.003 0.000 0.296 45 E C -0.371 176.232 176.600 0.004 0.000 1.372 45 E CA -0.192 56.169 56.400 -0.065 0.000 1.527 45 E CB 0.067 29.727 29.700 -0.067 0.000 1.424 45 E HN 0.455 nan 8.360 nan 0.000 0.485 46 D N 1.329 121.770 120.400 0.068 0.000 2.896 46 D HA 0.006 4.644 4.640 -0.003 0.000 0.240 46 D C 0.640 177.051 176.300 0.185 0.000 1.193 46 D CA -0.292 53.784 54.000 0.127 0.000 0.983 46 D CB 0.002 40.919 40.800 0.195 0.000 1.074 46 D HN 0.342 nan 8.370 nan 0.000 0.496 47 I N -0.261 120.408 120.570 0.164 0.000 3.883 47 I HA 0.036 4.204 4.170 -0.003 0.000 0.326 47 I C -0.456 175.769 176.117 0.179 0.000 1.283 47 I CA 0.165 61.596 61.300 0.219 0.000 1.161 47 I CB 0.451 38.535 38.000 0.139 0.000 1.012 47 I HN -0.081 nan 8.210 nan 0.000 0.421 48 D N 0.009 120.486 120.400 0.127 0.000 2.405 48 D HA 0.241 4.879 4.640 -0.003 0.000 0.264 48 D C -1.783 174.566 176.300 0.081 0.000 1.240 48 D CA -2.038 52.018 54.000 0.094 0.000 0.893 48 D CB 1.237 42.070 40.800 0.055 0.000 1.198 48 D HN -0.098 nan 8.370 nan 0.000 0.514 49 P HA -0.156 nan 4.420 nan 0.000 0.217 49 P C -1.507 175.824 177.300 0.052 0.000 1.158 49 P CA 1.439 64.584 63.100 0.074 0.000 0.887 49 P CB -0.447 31.298 31.700 0.075 0.000 0.792 50 P HA -0.149 nan 4.420 nan 0.000 0.215 50 P C 1.300 178.616 177.300 0.027 0.000 1.163 50 P CA 1.687 64.805 63.100 0.030 0.000 0.894 50 P CB -0.296 31.418 31.700 0.024 0.000 0.791 51 R N -0.653 119.862 120.500 0.026 0.000 2.313 51 R HA 0.078 4.416 4.340 -0.003 0.000 0.199 51 R C 0.977 177.293 176.300 0.027 0.000 0.958 51 R CA 0.021 56.133 56.100 0.020 0.000 1.047 51 R CB -0.132 30.174 30.300 0.009 0.000 0.955 51 R HN 0.405 nan 8.270 nan 0.000 0.481 52 E N 0.854 121.076 120.200 0.038 0.000 2.349 52 E HA 0.160 4.508 4.350 -0.003 0.000 0.265 52 E C -0.981 175.646 176.600 0.045 0.000 1.064 52 E CA -0.352 56.075 56.400 0.045 0.000 0.886 52 E CB 1.172 30.909 29.700 0.061 0.000 1.036 52 E HN -0.184 nan 8.360 nan 0.000 0.413 53 V N 5.454 125.397 119.914 0.049 0.000 2.384 53 V HA 0.282 4.400 4.120 -0.003 0.000 0.287 53 V C -2.226 173.900 176.094 0.054 0.000 1.020 53 V CA -1.951 60.379 62.300 0.050 0.000 0.850 53 V CB 1.264 33.119 31.823 0.053 0.000 0.987 53 V HN 0.758 nan 8.190 nan 0.000 0.436 54 P HA 0.209 nan 4.420 nan 0.000 0.262 54 P C 1.026 178.358 177.300 0.053 0.000 1.182 54 P CA 1.435 64.564 63.100 0.047 0.000 0.761 54 P CB 0.595 32.316 31.700 0.034 0.000 0.795 55 G N 2.759 111.598 108.800 0.064 0.000 2.225 55 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.254 55 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.254 55 G C 1.201 176.150 174.900 0.082 0.000 0.988 55 G CA 0.475 45.618 45.100 0.071 0.000 0.625 55 G HN 0.664 nan 8.290 nan 0.000 0.527 56 A N 0.589 123.456 122.820 0.079 0.000 1.898 56 A HA 0.445 4.763 4.320 -0.003 0.000 0.216 56 A C 2.856 180.484 177.584 0.073 0.000 1.181 56 A CA 2.782 54.863 52.037 0.072 0.000 0.620 56 A CB -0.910 18.128 19.000 0.062 0.000 0.819 56 A HN 1.808 nan 8.150 nan 0.000 0.442 57 A N -0.036 122.842 122.820 0.097 0.000 1.883 57 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 57 A C 1.877 179.529 177.584 0.113 0.000 1.186 57 A CA 2.067 54.156 52.037 0.087 0.000 0.624 57 A CB -0.553 18.596 19.000 0.247 0.000 0.822 57 A HN 0.485 nan 8.150 nan 0.000 0.444 58 E N -0.486 119.820 120.200 0.177 0.000 2.077 58 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 58 E C 2.099 178.777 176.600 0.130 0.000 0.989 58 E CA 1.690 58.194 56.400 0.173 0.000 0.800 58 E CB -0.725 29.066 29.700 0.151 0.000 0.746 58 E HN 0.580 nan 8.360 nan 0.000 0.452 59 T N 0.726 115.342 114.554 0.104 0.000 2.746 59 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 59 T C 1.907 176.669 174.700 0.104 0.000 1.039 59 T CA 1.100 63.258 62.100 0.096 0.000 1.142 59 T CB -0.289 68.628 68.868 0.082 0.000 0.866 59 T HN 0.094 nan 8.240 nan 0.000 0.444 60 I N 0.752 121.370 120.570 0.080 0.000 2.163 60 I HA -0.164 4.004 4.170 -0.003 0.000 0.243 60 I C 2.265 178.446 176.117 0.106 0.000 1.085 60 I CA 1.287 62.631 61.300 0.074 0.000 1.347 60 I CB -0.425 37.583 38.000 0.013 0.000 1.044 60 I HN 0.204 nan 8.210 nan 0.000 0.408 61 L N 0.128 121.400 121.223 0.081 0.000 2.046 61 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 61 L C 2.774 179.838 176.870 0.323 0.000 1.077 61 L CA 1.303 56.234 54.840 0.152 0.000 0.747 61 L CB -0.650 41.478 42.059 0.115 0.000 0.896 61 L HN 0.253 nan 8.230 nan 0.000 0.432 62 R N 0.238 120.882 120.500 0.239 0.000 2.096 62 R HA -0.184 4.155 4.340 -0.003 0.000 0.235 62 R C 2.265 178.710 176.300 0.243 0.000 1.127 62 R CA 1.464 57.699 56.100 0.225 0.000 0.968 62 R CB -0.081 30.309 30.300 0.151 0.000 0.861 62 R HN 0.440 nan 8.270 nan 0.000 0.440 63 Q N 0.274 120.213 119.800 0.231 0.000 2.079 63 Q HA -0.131 4.208 4.340 -0.003 0.000 0.200 63 Q C 2.279 178.489 176.000 0.349 0.000 0.974 63 Q CA 1.511 57.497 55.803 0.305 0.000 0.840 63 Q CB -0.048 28.810 28.738 0.201 0.000 0.898 63 Q HN 0.381 nan 8.270 nan 0.000 0.430 64 L N 0.609 121.996 121.223 0.273 0.000 2.042 64 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 64 L C 2.185 179.161 176.870 0.176 0.000 1.076 64 L CA 1.357 56.349 54.840 0.253 0.000 0.749 64 L CB -0.405 41.913 42.059 0.432 0.000 0.893 64 L HN 0.265 nan 8.230 nan 0.000 0.432 65 E N -1.006 119.328 120.200 0.222 0.000 2.110 65 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 65 E C 2.056 178.695 176.600 0.065 0.000 0.988 65 E CA 1.237 57.670 56.400 0.055 0.000 0.804 65 E CB -0.200 29.622 29.700 0.203 0.000 0.745 65 E HN 0.482 nan 8.360 nan 0.000 0.458 66 H N -0.304 118.805 119.070 0.064 0.000 2.421 66 H HA -0.136 4.418 4.556 -0.003 0.000 0.298 66 H C 0.877 176.099 175.328 -0.176 0.000 1.087 66 H CA 1.397 57.432 56.048 -0.022 0.000 1.330 66 H CB -0.070 29.704 29.762 0.020 0.000 1.388 66 H HN 0.185 nan 8.280 nan 0.000 0.526 67 Y N -0.775 119.427 120.300 -0.163 0.000 2.470 67 Y HA 0.201 4.749 4.550 -0.003 0.000 0.284 67 Y C 1.783 177.487 175.900 -0.327 0.000 1.188 67 Y CA 0.306 58.243 58.100 -0.272 0.000 1.269 67 Y CB 0.415 38.742 38.460 -0.222 0.000 1.094 67 Y HN 0.435 nan 8.280 nan 0.000 0.518 68 G N 0.637 109.283 108.800 -0.256 0.000 2.148 68 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.254 68 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.254 68 G C -0.076 174.450 174.900 -0.623 0.000 0.981 68 G CA -0.029 44.852 45.100 -0.366 0.000 0.670 68 G HN 0.295 nan 8.290 nan 0.000 0.528 69 L N 2.434 123.280 121.223 -0.628 0.000 2.288 69 L HA 0.406 4.744 4.340 -0.003 0.000 0.283 69 L C 0.170 176.880 176.870 -0.266 0.000 1.072 69 L CA -0.881 53.549 54.840 -0.684 0.000 0.862 69 L CB 0.413 42.150 42.059 -0.537 0.000 1.245 69 L HN 0.114 nan 8.230 nan 0.000 0.432 70 H N 2.067 121.197 119.070 0.100 0.000 2.467 70 H HA 0.201 4.755 4.556 -0.003 0.000 0.326 70 H C -0.492 175.094 175.328 0.430 0.000 1.094 70 H CA -0.681 55.405 56.048 0.063 0.000 1.253 70 H CB 1.107 30.802 29.762 -0.111 0.000 1.439 70 H HN 0.549 nan 8.280 nan 0.000 0.479 71 W N 2.097 123.723 121.300 0.544 0.000 2.332 71 W HA 0.409 5.068 4.660 -0.002 0.000 0.351 71 W C -0.608 176.055 176.519 0.239 0.000 1.195 71 W CA -0.898 56.692 57.345 0.408 0.000 1.334 71 W CB 0.461 29.930 29.460 0.014 0.000 1.206 71 W HN 0.290 nan 8.180 nan 0.000 0.637 72 D N 0.699 121.336 120.400 0.396 0.000 2.175 72 D HA 0.445 5.083 4.640 -0.003 0.000 0.248 72 D C 0.901 177.344 176.300 0.238 0.000 1.047 72 D CA 0.952 55.087 54.000 0.224 0.000 0.883 72 D CB 1.297 42.195 40.800 0.163 0.000 1.180 72 D HN 0.863 nan 8.370 nan 0.000 0.438 73 G N 2.685 111.583 108.800 0.163 0.000 2.601 73 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.252 73 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.252 73 G C -0.703 174.345 174.900 0.247 0.000 1.294 73 G CA -0.476 44.713 45.100 0.149 0.000 0.912 73 G HN 0.529 nan 8.290 nan 0.000 0.574 74 D N -0.277 120.228 120.400 0.174 0.000 2.229 74 D HA 0.488 5.126 4.640 -0.003 0.000 0.249 74 D C 0.639 176.994 176.300 0.092 0.000 1.027 74 D CA -0.385 53.733 54.000 0.196 0.000 0.923 74 D CB 1.689 42.580 40.800 0.151 0.000 1.174 74 D HN 0.393 nan 8.370 nan 0.000 0.443 75 V N 1.986 121.921 119.914 0.034 0.000 2.572 75 V HA 0.007 4.125 4.120 -0.003 0.000 0.291 75 V C 0.355 176.343 176.094 -0.176 0.000 1.039 75 V CA -0.308 61.814 62.300 -0.296 0.000 1.055 75 V CB 0.872 32.407 31.823 -0.480 0.000 0.969 75 V HN 0.317 nan 8.190 nan 0.000 0.482 76 L N 6.076 127.134 121.223 -0.275 0.000 2.312 76 L HA 0.519 4.857 4.340 -0.003 0.000 0.281 76 L C -1.076 175.639 176.870 -0.258 0.000 1.070 76 L CA 0.073 54.853 54.840 -0.100 0.000 0.805 76 L CB 1.084 43.116 42.059 -0.044 0.000 1.174 76 L HN 0.627 nan 8.230 nan 0.000 0.434 77 W N 4.694 125.959 121.300 -0.059 0.000 2.417 77 W HA 0.441 5.099 4.660 -0.003 0.000 0.315 77 W C 0.963 177.474 176.519 -0.012 0.000 1.045 77 W CA -0.373 56.943 57.345 -0.049 0.000 1.221 77 W CB 1.373 30.804 29.460 -0.048 0.000 1.309 77 W HN 0.594 nan 8.180 nan 0.000 0.453 78 Q N 1.205 121.122 119.800 0.195 0.000 2.291 78 Q HA -0.166 4.173 4.340 -0.003 0.000 0.206 78 Q C 2.053 178.249 176.000 0.326 0.000 0.976 78 Q CA 1.739 57.696 55.803 0.257 0.000 0.875 78 Q CB -0.015 28.882 28.738 0.266 0.000 0.927 78 Q HN 0.641 nan 8.270 nan 0.000 0.450 79 S N 0.140 116.008 115.700 0.280 0.000 2.507 79 S HA -0.130 4.338 4.470 -0.003 0.000 0.235 79 S C 1.316 175.907 174.600 -0.015 0.000 0.988 79 S CA 0.715 59.008 58.200 0.155 0.000 0.944 79 S CB 0.021 63.288 63.200 0.111 0.000 0.762 79 S HN 0.367 nan 8.310 nan 0.000 0.526 80 Q N -0.179 119.650 119.800 0.047 0.000 2.175 80 Q HA 0.335 4.673 4.340 -0.003 0.000 0.225 80 Q C 0.462 176.394 176.000 -0.113 0.000 0.837 80 Q CA -0.276 55.499 55.803 -0.047 0.000 1.032 80 Q CB 0.480 29.211 28.738 -0.013 0.000 1.137 80 Q HN 0.290 nan 8.270 nan 0.000 0.483 81 R N -0.978 119.440 120.500 -0.137 0.000 2.572 81 R HA 0.171 4.509 4.340 -0.003 0.000 0.370 81 R C 0.824 176.652 176.300 -0.787 0.000 1.005 81 R CA -0.020 55.784 56.100 -0.494 0.000 1.146 81 R CB 0.333 30.269 30.300 -0.607 0.000 1.390 81 R HN 0.443 nan 8.270 nan 0.000 0.553 82 H N 1.295 120.075 119.070 -0.484 0.000 2.422 82 H HA -0.131 4.423 4.556 -0.003 0.000 0.298 82 H C 1.327 176.398 175.328 -0.428 0.000 1.098 82 H CA 1.553 57.370 56.048 -0.386 0.000 1.315 82 H CB 0.432 30.226 29.762 0.052 0.000 1.382 82 H HN 0.294 nan 8.280 nan 0.000 0.523 83 D N 0.901 121.181 120.400 -0.201 0.000 2.178 83 D HA -0.095 4.543 4.640 -0.003 0.000 0.202 83 D C 2.143 178.280 176.300 -0.272 0.000 0.974 83 D CA 0.969 54.869 54.000 -0.167 0.000 0.841 83 D CB -0.435 40.292 40.800 -0.122 0.000 0.953 83 D HN 0.319 nan 8.370 nan 0.000 0.478 84 A N 0.135 122.672 122.820 -0.472 0.000 1.930 84 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 84 A C 2.008 179.360 177.584 -0.387 0.000 1.175 84 A CA 0.942 52.695 52.037 -0.474 0.000 0.627 84 A CB -0.950 17.655 19.000 -0.659 0.000 0.815 84 A HN 0.207 nan 8.150 nan 0.000 0.443 85 Y N -0.268 119.766 120.300 -0.443 0.000 2.200 85 Y HA -0.113 4.435 4.550 -0.003 0.000 0.290 85 Y C 2.438 178.105 175.900 -0.388 0.000 1.137 85 Y CA 1.246 59.000 58.100 -0.577 0.000 1.163 85 Y CB -0.880 36.793 38.460 -1.311 0.000 0.988 85 Y HN 0.330 nan 8.280 nan 0.000 0.518 86 R N 1.247 121.615 120.500 -0.220 0.000 2.083 86 R HA -0.206 4.133 4.340 -0.003 0.000 0.237 86 R C 2.141 178.492 176.300 0.086 0.000 1.137 86 R CA 2.104 58.230 56.100 0.044 0.000 0.951 86 R CB -0.702 29.648 30.300 0.084 0.000 0.851 86 R HN 0.534 nan 8.270 nan 0.000 0.434 87 E N -0.681 119.536 120.200 0.029 0.000 2.077 87 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 87 E C 1.683 178.379 176.600 0.161 0.000 0.989 87 E CA 1.337 57.784 56.400 0.079 0.000 0.800 87 E CB -0.232 29.474 29.700 0.010 0.000 0.746 87 E HN 0.445 nan 8.360 nan 0.000 0.452 88 A N 0.964 123.867 122.820 0.137 0.000 1.930 88 A HA -0.085 4.234 4.320 -0.003 0.000 0.217 88 A C 2.203 180.018 177.584 0.385 0.000 1.175 88 A CA 0.902 53.092 52.037 0.256 0.000 0.627 88 A CB -0.518 18.583 19.000 0.168 0.000 0.815 88 A HN 0.317 nan 8.150 nan 0.000 0.443 89 L N -0.819 120.565 121.223 0.268 0.000 2.093 89 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 89 L C 3.078 180.100 176.870 0.253 0.000 1.085 89 L CA 0.955 55.940 54.840 0.241 0.000 0.755 89 L CB -0.500 41.696 42.059 0.228 0.000 0.904 89 L HN 0.435 nan 8.230 nan 0.000 0.435 90 A N -0.642 122.333 122.820 0.259 0.000 1.902 90 A HA -0.276 4.042 4.320 -0.003 0.000 0.217 90 A C 2.010 179.760 177.584 0.278 0.000 1.181 90 A CA 1.536 53.724 52.037 0.250 0.000 0.623 90 A CB -1.000 18.127 19.000 0.212 0.000 0.818 90 A HN 0.619 nan 8.150 nan 0.000 0.443 91 W N 0.584 121.963 121.300 0.132 0.000 2.355 91 W HA -0.127 4.531 4.660 -0.003 0.000 0.309 91 W C 1.775 178.332 176.519 0.063 0.000 1.206 91 W CA 1.834 59.246 57.345 0.112 0.000 1.284 91 W CB -0.256 29.294 29.460 0.150 0.000 1.145 91 W HN 0.250 nan 8.180 nan 0.000 0.502 92 L N -0.419 121.000 121.223 0.328 0.000 2.042 92 L HA -0.274 4.065 4.340 -0.003 0.000 0.210 92 L C 2.523 179.318 176.870 -0.125 0.000 1.076 92 L CA 1.918 56.765 54.840 0.013 0.000 0.749 92 L CB -1.201 40.860 42.059 0.003 0.000 0.893 92 L HN 0.098 nan 8.230 nan 0.000 0.432 93 H N 0.338 119.357 119.070 -0.084 0.000 2.326 93 H HA -0.152 4.402 4.556 -0.002 0.000 0.301 93 H C 2.134 177.395 175.328 -0.112 0.000 1.081 93 H CA 1.815 57.809 56.048 -0.090 0.000 1.334 93 H CB 0.153 29.913 29.762 -0.003 0.000 1.385 93 H HN 0.300 nan 8.280 nan 0.000 0.504 94 E N -0.247 119.872 120.200 -0.136 0.000 2.153 94 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 94 E C 1.702 178.092 176.600 -0.350 0.000 0.988 94 E CA 0.840 57.115 56.400 -0.208 0.000 0.811 94 E CB 0.124 29.748 29.700 -0.128 0.000 0.746 94 E HN 0.538 nan 8.360 nan 0.000 0.466 95 Q N -0.540 118.953 119.800 -0.511 0.000 2.444 95 Q HA 0.050 4.388 4.340 -0.003 0.000 0.206 95 Q C 1.015 176.785 176.000 -0.382 0.000 0.948 95 Q CA 0.747 56.210 55.803 -0.566 0.000 0.946 95 Q CB 0.909 29.043 28.738 -1.008 0.000 1.027 95 Q HN 0.408 nan 8.270 nan 0.000 0.513 96 G N 1.236 109.830 108.800 -0.344 0.000 2.198 96 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.257 96 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.257 96 G C 0.422 175.192 174.900 -0.216 0.000 1.042 96 G CA 0.337 45.279 45.100 -0.265 0.000 0.791 96 G HN 0.410 nan 8.290 nan 0.000 0.502 97 L N 0.462 121.540 121.223 -0.241 0.000 2.728 97 L HA 0.413 4.752 4.340 -0.003 0.000 0.238 97 L C 1.141 177.901 176.870 -0.183 0.000 1.143 97 L CA 0.650 55.367 54.840 -0.205 0.000 0.937 97 L CB 0.242 42.151 42.059 -0.251 0.000 1.225 97 L HN 0.535 nan 8.230 nan 0.000 0.507 98 S N -1.060 114.552 115.700 -0.146 0.000 2.596 98 S HA 0.705 5.173 4.470 -0.003 0.000 0.270 98 S C -1.128 173.431 174.600 -0.069 0.000 1.155 98 S CA -0.663 57.428 58.200 -0.182 0.000 0.827 98 S CB 2.158 65.230 63.200 -0.214 0.000 1.130 98 S HN 0.146 nan 8.310 nan 0.000 0.467 99 Y N -2.017 118.131 120.300 -0.254 0.000 2.638 99 Y HA 0.765 5.313 4.550 -0.004 0.000 0.335 99 Y C -1.927 173.762 175.900 -0.352 0.000 1.155 99 Y CA -1.763 56.185 58.100 -0.254 0.000 1.046 99 Y CB 0.472 38.852 38.460 -0.134 0.000 1.303 99 Y HN 0.688 nan 8.280 nan 0.000 0.460 100 Y N 1.091 121.539 120.300 0.246 0.000 2.313 100 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 100 Y C 0.127 176.173 175.900 0.242 0.000 1.071 100 Y CA -0.591 57.589 58.100 0.133 0.000 1.169 100 Y CB 1.501 40.026 38.460 0.108 0.000 1.192 100 Y HN 0.913 nan 8.280 nan 0.000 0.487 101 C N 3.436 122.867 119.300 0.219 0.000 2.345 101 C HA 0.465 4.923 4.460 -0.003 0.000 0.323 101 C C 1.116 176.146 174.990 0.067 0.000 1.276 101 C CA -0.142 58.989 59.018 0.189 0.000 1.543 101 C CB -0.428 27.296 27.740 -0.025 0.000 2.211 101 C HN 1.017 nan 8.230 nan 0.000 0.493 102 T N 1.216 115.790 114.554 0.033 0.000 3.105 102 T HA 0.209 4.558 4.350 -0.003 0.000 0.253 102 T C 0.514 175.188 174.700 -0.044 0.000 1.047 102 T CA -0.195 61.853 62.100 -0.086 0.000 0.944 102 T CB -0.848 67.847 68.868 -0.289 0.000 1.016 102 T HN 0.743 nan 8.240 nan 0.000 0.544 103 C N 4.097 123.410 119.300 0.020 0.000 2.662 103 C HA 0.522 4.980 4.460 -0.003 0.000 0.420 103 C C 1.594 176.576 174.990 -0.014 0.000 1.314 103 C CA -0.689 58.340 59.018 0.018 0.000 1.963 103 C CB -0.062 27.752 27.740 0.123 0.000 2.686 103 C HN 0.728 nan 8.230 nan 0.000 0.609 104 T N 0.954 115.497 114.554 -0.018 0.000 2.849 104 T HA 0.261 4.609 4.350 -0.003 0.000 0.284 104 T C 1.069 175.765 174.700 -0.007 0.000 1.004 104 T CA -0.525 61.562 62.100 -0.021 0.000 1.021 104 T CB 0.658 69.512 68.868 -0.023 0.000 1.013 104 T HN 0.689 nan 8.240 nan 0.000 0.527 105 R N 0.606 121.100 120.500 -0.010 0.000 2.096 105 R HA 0.002 4.341 4.340 -0.003 0.000 0.235 105 R C 2.769 179.073 176.300 0.006 0.000 1.127 105 R CA 1.218 57.318 56.100 -0.001 0.000 0.968 105 R CB -0.836 29.461 30.300 -0.006 0.000 0.861 105 R HN 0.819 nan 8.270 nan 0.000 0.440 106 A N 1.354 124.174 122.820 -0.001 0.000 1.902 106 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 106 A C 2.138 179.724 177.584 0.003 0.000 1.181 106 A CA 1.474 53.511 52.037 -0.000 0.000 0.623 106 A CB -0.492 18.504 19.000 -0.006 0.000 0.818 106 A HN 0.267 nan 8.150 nan 0.000 0.443 107 R N -0.393 120.107 120.500 -0.000 0.000 2.073 107 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 107 R C 1.822 178.135 176.300 0.022 0.000 1.134 107 R CA 1.898 57.996 56.100 -0.003 0.000 0.952 107 R CB -0.367 29.919 30.300 -0.023 0.000 0.850 107 R HN 0.406 nan 8.270 nan 0.000 0.433 108 I N 1.273 121.874 120.570 0.052 0.000 2.208 108 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 108 I C 2.345 178.495 176.117 0.055 0.000 1.097 108 I CA 1.411 62.763 61.300 0.087 0.000 1.363 108 I CB -1.398 36.669 38.000 0.111 0.000 1.051 108 I HN 0.256 nan 8.210 nan 0.000 0.413 109 Q N 0.865 120.686 119.800 0.035 0.000 2.124 109 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 109 Q C 2.493 178.504 176.000 0.019 0.000 0.977 109 Q CA 2.055 57.873 55.803 0.025 0.000 0.850 109 Q CB -0.374 28.373 28.738 0.016 0.000 0.901 109 Q HN 0.666 nan 8.270 nan 0.000 0.429 110 S N -0.198 115.511 115.700 0.014 0.000 2.447 110 S HA -0.124 4.345 4.470 -0.003 0.000 0.233 110 S C 1.548 176.152 174.600 0.007 0.000 1.006 110 S CA 1.065 59.270 58.200 0.007 0.000 0.957 110 S CB -0.545 62.655 63.200 0.000 0.000 0.773 110 S HN 0.575 nan 8.310 nan 0.000 0.507 111 I N -3.231 117.346 120.570 0.012 0.000 3.891 111 I HA 0.658 4.826 4.170 -0.003 0.000 0.331 111 I C 1.197 177.323 176.117 0.015 0.000 1.406 111 I CA 0.045 61.350 61.300 0.008 0.000 1.139 111 I CB -0.075 37.925 38.000 -0.000 0.000 1.056 111 I HN 0.352 nan 8.210 nan 0.000 0.399 112 G N 0.915 109.727 108.800 0.020 0.000 2.192 112 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.193 112 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.193 112 G C 1.028 175.948 174.900 0.033 0.000 0.999 112 G CA -0.349 44.765 45.100 0.023 0.000 0.659 112 G HN 1.278 nan 8.290 nan 0.000 0.503 113 G N -1.252 107.574 108.800 0.044 0.000 2.217 113 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.246 113 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.246 113 G C 0.131 175.077 174.900 0.078 0.000 0.990 113 G CA 0.667 45.799 45.100 0.054 0.000 0.627 113 G HN 1.336 nan 8.290 nan 0.000 0.522 114 I N 0.668 121.288 120.570 0.083 0.000 2.378 114 I HA 0.502 4.670 4.170 -0.003 0.000 0.291 114 I C 0.336 176.543 176.117 0.150 0.000 0.992 114 I CA -1.907 59.461 61.300 0.112 0.000 1.154 114 I CB 1.060 39.109 38.000 0.082 0.000 1.315 114 I HN 0.152 nan 8.210 nan 0.000 0.448 115 Y N 5.919 126.253 120.300 0.057 0.000 2.702 115 Y HA -0.021 4.527 4.550 -0.003 0.000 0.336 115 Y C 1.380 177.322 175.900 0.069 0.000 1.235 115 Y CA 0.056 58.196 58.100 0.067 0.000 1.492 115 Y CB 0.576 39.085 38.460 0.081 0.000 1.308 115 Y HN 0.772 nan 8.280 nan 0.000 0.589 116 D N 1.925 121.968 120.400 -0.596 0.000 2.369 116 D HA 0.125 4.763 4.640 -0.003 0.000 0.211 116 D C 1.355 177.365 176.300 -0.483 0.000 1.077 116 D CA 0.549 54.306 54.000 -0.406 0.000 0.842 116 D CB -0.193 40.455 40.800 -0.254 0.000 0.947 116 D HN 0.859 nan 8.370 nan 0.000 0.509 117 G N 0.980 109.245 108.800 -0.893 0.000 2.137 117 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.237 117 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.237 117 G C 0.833 175.585 174.900 -0.246 0.000 1.002 117 G CA 0.477 45.387 45.100 -0.316 0.000 0.702 117 G HN 0.549 nan 8.290 nan 0.000 0.515 118 H N -0.188 118.613 119.070 -0.448 0.000 2.289 118 H HA -0.174 4.380 4.556 -0.004 0.000 0.294 118 H C 2.223 177.555 175.328 0.006 0.000 1.095 118 H CA 2.201 58.176 56.048 -0.122 0.000 1.256 118 H CB -0.179 29.571 29.762 -0.020 0.000 1.359 118 H HN 0.534 nan 8.280 nan 0.000 0.487 119 C N 1.215 120.678 119.300 0.271 0.000 2.626 119 C HA 0.146 4.604 4.460 -0.003 0.000 0.266 119 C C 2.651 177.394 174.990 -0.412 0.000 1.317 119 C CA -0.198 58.887 59.018 0.112 0.000 1.716 119 C CB -1.252 26.812 27.740 0.540 0.000 1.819 119 C HN 0.535 nan 8.230 nan 0.000 0.578 120 R N 1.686 121.731 120.500 -0.759 0.000 2.140 120 R HA -0.168 4.170 4.340 -0.003 0.000 0.250 120 R C 1.411 177.209 176.300 -0.836 0.000 1.150 120 R CA 2.264 57.581 56.100 -1.306 0.000 0.966 120 R CB 0.003 29.877 30.300 -0.709 0.000 0.869 120 R HN 0.533 nan 8.270 nan 0.000 0.445 121 V N -2.484 117.084 119.914 -0.576 0.000 2.991 121 V HA 0.255 4.373 4.120 -0.003 0.000 0.355 121 V C 0.748 176.518 176.094 -0.540 0.000 1.384 121 V CA -0.227 61.743 62.300 -0.550 0.000 1.171 121 V CB 0.651 32.287 31.823 -0.311 0.000 1.190 121 V HN 0.110 nan 8.190 nan 0.000 0.540 122 L N -0.419 120.487 121.223 -0.527 0.000 2.567 122 L HA 0.375 4.714 4.340 -0.003 0.000 0.225 122 L C 1.030 177.681 176.870 -0.365 0.000 1.119 122 L CA 0.065 54.641 54.840 -0.440 0.000 0.871 122 L CB -0.658 41.044 42.059 -0.595 0.000 1.036 122 L HN 0.606 nan 8.230 nan 0.000 0.459 123 H N -1.114 117.843 119.070 -0.188 0.000 2.713 123 H HA -0.173 4.381 4.556 -0.004 0.000 0.311 123 H C 0.258 175.598 175.328 0.020 0.000 1.175 123 H CA 0.113 56.139 56.048 -0.035 0.000 1.143 123 H CB -2.154 27.589 29.762 -0.030 0.000 1.434 123 H HN 0.351 nan 8.280 nan 0.000 0.418 124 H N -0.033 119.152 119.070 0.191 0.000 2.757 124 H HA 0.283 4.837 4.556 -0.003 0.000 0.370 124 H C 1.488 176.911 175.328 0.158 0.000 1.172 124 H CA 0.800 56.946 56.048 0.162 0.000 1.426 124 H CB 0.601 30.460 29.762 0.162 0.000 1.438 124 H HN 0.562 nan 8.280 nan 0.000 0.612 125 G N 0.785 109.679 108.800 0.157 0.000 2.616 125 G HA2 0.106 4.064 3.960 -0.003 0.000 0.268 125 G HA3 0.106 4.064 3.960 -0.003 0.000 0.268 125 G C -1.340 173.267 174.900 -0.488 0.000 1.213 125 G CA -0.953 44.082 45.100 -0.107 0.000 0.926 125 G HN 0.405 nan 8.290 nan 0.000 0.523 126 P HA -0.016 nan 4.420 nan 0.000 0.217 126 P C 0.098 177.092 177.300 -0.511 0.000 1.151 126 P CA 0.808 63.144 63.100 -1.273 0.000 0.828 126 P CB 0.015 31.135 31.700 -0.967 0.000 0.788 127 D N -0.387 119.829 120.400 -0.307 0.000 2.210 127 D HA 0.039 4.678 4.640 -0.003 0.000 0.249 127 D C 0.213 176.426 176.300 -0.145 0.000 1.062 127 D CA -0.840 53.046 54.000 -0.190 0.000 0.891 127 D CB 0.390 41.107 40.800 -0.138 0.000 1.186 127 D HN 0.082 nan 8.370 nan 0.000 0.432 128 N N -0.858 117.765 118.700 -0.127 0.000 2.829 128 N HA -0.200 4.539 4.740 -0.003 0.000 0.250 128 N C -1.180 174.270 175.510 -0.100 0.000 1.090 128 N CA 0.567 53.554 53.050 -0.104 0.000 0.781 128 N CB -0.867 37.567 38.487 -0.088 0.000 1.124 128 N HN 0.722 nan 8.380 nan 0.000 0.559 129 A N -0.466 122.294 122.820 -0.100 0.000 2.469 129 A HA 0.895 5.213 4.320 -0.003 0.000 0.299 129 A C -0.366 177.192 177.584 -0.043 0.000 1.098 129 A CA 0.134 52.143 52.037 -0.046 0.000 0.737 129 A CB 1.749 20.765 19.000 0.028 0.000 1.312 129 A HN 0.416 nan 8.150 nan 0.000 0.414 130 A N 0.044 122.842 122.820 -0.037 0.000 2.269 130 A HA 0.702 5.021 4.320 -0.003 0.000 0.319 130 A C -0.552 177.003 177.584 -0.047 0.000 1.110 130 A CA -0.443 51.545 52.037 -0.082 0.000 0.847 130 A CB 0.768 19.696 19.000 -0.121 0.000 1.161 130 A HN 1.226 nan 8.150 nan 0.000 0.497 131 V N 1.785 121.649 119.914 -0.083 0.000 2.398 131 V HA 0.436 4.554 4.120 -0.003 0.000 0.286 131 V C 0.256 176.161 176.094 -0.315 0.000 1.026 131 V CA -0.362 61.819 62.300 -0.199 0.000 0.868 131 V CB 1.055 32.825 31.823 -0.087 0.000 0.982 131 V HN 0.918 nan 8.190 nan 0.000 0.443 132 R N 2.895 123.044 120.500 -0.585 0.000 2.732 132 R HA 0.599 4.937 4.340 -0.003 0.000 0.278 132 R C -0.784 175.071 176.300 -0.741 0.000 0.976 132 R CA -1.003 54.682 56.100 -0.691 0.000 0.963 132 R CB 2.355 32.123 30.300 -0.888 0.000 1.150 132 R HN 0.617 nan 8.270 nan 0.000 0.478 133 I N 1.290 121.469 120.570 -0.652 0.000 2.575 133 I HA 0.095 4.264 4.170 -0.003 0.000 0.285 133 I C 0.114 175.994 176.117 -0.395 0.000 1.085 133 I CA -0.014 60.940 61.300 -0.577 0.000 1.403 133 I CB 0.676 38.179 38.000 -0.828 0.000 1.409 133 I HN 0.425 nan 8.210 nan 0.000 0.557 134 R N 7.076 127.451 120.500 -0.208 0.000 2.391 134 R HA 0.236 4.574 4.340 -0.003 0.000 0.310 134 R C -0.598 175.648 176.300 -0.090 0.000 1.174 134 R CA -0.490 55.611 56.100 0.001 0.000 1.118 134 R CB 0.195 30.534 30.300 0.065 0.000 1.134 134 R HN 0.660 nan 8.270 nan 0.000 0.524 135 Q N 1.989 121.733 119.800 -0.093 0.000 2.395 135 Q HA -0.045 4.294 4.340 -0.003 0.000 0.271 135 Q C 0.276 176.220 176.000 -0.092 0.000 1.026 135 Q CA 0.289 56.041 55.803 -0.086 0.000 0.900 135 Q CB 1.364 30.078 28.738 -0.039 0.000 1.266 135 Q HN 0.596 nan 8.270 nan 0.000 0.430 136 Q N 0.792 120.527 119.800 -0.109 0.000 2.580 136 Q HA 0.090 4.428 4.340 -0.003 0.000 0.239 136 Q C 0.015 175.737 176.000 -0.463 0.000 0.873 136 Q CA 0.991 56.650 55.803 -0.241 0.000 0.951 136 Q CB 0.666 29.319 28.738 -0.141 0.000 1.172 136 Q HN 0.616 nan 8.270 nan 0.000 0.616 137 H N 0.421 119.497 119.070 0.010 0.000 2.651 137 H HA 0.337 4.891 4.556 -0.003 0.000 0.252 137 H C -2.409 172.943 175.328 0.040 0.000 1.365 137 H CA -1.566 54.497 56.048 0.024 0.000 1.539 137 H CB 0.840 30.616 29.762 0.023 0.000 1.621 137 H HN 0.006 nan 8.280 nan 0.000 0.526 138 P HA -0.046 nan 4.420 nan 0.000 0.265 138 P C -0.124 177.246 177.300 0.118 0.000 1.193 138 P CA -0.113 63.055 63.100 0.114 0.000 0.765 138 P CB 0.874 32.633 31.700 0.097 0.000 0.823 139 V N 3.347 123.329 119.914 0.114 0.000 2.530 139 V HA 0.133 4.251 4.120 -0.003 0.000 0.282 139 V C 1.408 177.557 176.094 0.091 0.000 1.048 139 V CA 0.776 63.137 62.300 0.100 0.000 0.997 139 V CB 0.805 32.685 31.823 0.095 0.000 0.987 139 V HN 0.814 nan 8.190 nan 0.000 0.477 140 T N 0.912 115.519 114.554 0.088 0.000 3.043 140 T HA 0.348 4.696 4.350 -0.003 0.000 0.272 140 T C 0.244 174.994 174.700 0.083 0.000 0.990 140 T CA -0.187 61.965 62.100 0.087 0.000 0.897 140 T CB 0.214 69.134 68.868 0.086 0.000 1.111 140 T HN 0.626 nan 8.240 nan 0.000 0.529 141 Q N 0.577 120.419 119.800 0.070 0.000 2.416 141 Q HA 0.684 5.022 4.340 -0.003 0.000 0.281 141 Q C -1.702 174.359 176.000 0.102 0.000 1.067 141 Q CA -1.233 54.564 55.803 -0.010 0.000 0.809 141 Q CB 2.766 31.413 28.738 -0.153 0.000 1.418 141 Q HN 0.483 nan 8.270 nan 0.000 0.411 142 F N -2.551 117.323 119.950 -0.127 0.000 2.662 142 F HA 0.699 5.225 4.527 -0.003 0.000 0.312 142 F C -1.020 174.750 175.800 -0.050 0.000 1.113 142 F CA -0.943 57.010 58.000 -0.079 0.000 0.951 142 F CB 1.514 40.444 39.000 -0.116 0.000 1.344 142 F HN 0.254 nan 8.300 nan 0.000 0.462 143 T N 1.874 116.499 114.554 0.119 0.000 2.743 143 T HA 0.203 4.551 4.350 -0.003 0.000 0.293 143 T C -1.194 173.609 174.700 0.173 0.000 0.945 143 T CA -0.245 61.869 62.100 0.022 0.000 1.030 143 T CB 0.502 69.432 68.868 0.103 0.000 0.912 143 T HN 0.631 nan 8.240 nan 0.000 0.483 144 D N 2.610 123.001 120.400 -0.014 0.000 2.256 144 D HA 0.116 4.755 4.640 -0.003 0.000 0.240 144 D C 0.782 177.169 176.300 0.145 0.000 1.062 144 D CA -0.515 53.607 54.000 0.204 0.000 0.832 144 D CB 1.432 42.310 40.800 0.130 0.000 1.135 144 D HN 0.292 nan 8.370 nan 0.000 0.484 145 Q N 2.701 122.614 119.800 0.188 0.000 2.364 145 Q HA -0.093 4.245 4.340 -0.003 0.000 0.209 145 Q C 1.370 177.431 176.000 0.103 0.000 0.977 145 Q CA 0.677 56.559 55.803 0.131 0.000 0.885 145 Q CB 0.301 29.124 28.738 0.142 0.000 0.941 145 Q HN 0.537 nan 8.270 nan 0.000 0.464 146 L N -0.679 120.614 121.223 0.115 0.000 2.433 146 L HA 0.135 4.473 4.340 -0.003 0.000 0.200 146 L C 1.763 178.666 176.870 0.056 0.000 1.059 146 L CA 1.112 56.002 54.840 0.084 0.000 0.835 146 L CB 0.045 42.170 42.059 0.111 0.000 1.076 146 L HN -0.155 nan 8.230 nan 0.000 0.481 147 R N 0.279 120.819 120.500 0.066 0.000 2.276 147 R HA 0.429 4.767 4.340 -0.003 0.000 0.196 147 R C 0.885 177.173 176.300 -0.020 0.000 0.961 147 R CA 0.501 56.616 56.100 0.024 0.000 1.024 147 R CB -0.103 30.216 30.300 0.032 0.000 0.940 147 R HN 0.531 nan 8.270 nan 0.000 0.480 148 G N 1.496 110.280 108.800 -0.026 0.000 2.568 148 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.222 148 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.222 148 G C -0.365 174.449 174.900 -0.144 0.000 1.321 148 G CA -0.780 44.288 45.100 -0.054 0.000 0.893 148 G HN 0.101 nan 8.290 nan 0.000 0.569 149 I N 1.171 121.649 120.570 -0.153 0.000 2.471 149 I HA 0.328 4.496 4.170 -0.003 0.000 0.286 149 I C 0.707 176.595 176.117 -0.382 0.000 1.079 149 I CA 0.011 61.141 61.300 -0.284 0.000 1.398 149 I CB 0.500 38.366 38.000 -0.222 0.000 1.403 149 I HN 0.294 nan 8.210 nan 0.000 0.530 150 I N 6.328 126.530 120.570 -0.613 0.000 2.377 150 I HA 0.245 4.413 4.170 -0.003 0.000 0.293 150 I C -0.641 175.203 176.117 -0.456 0.000 0.987 150 I CA -0.756 60.241 61.300 -0.504 0.000 1.185 150 I CB 1.214 38.789 38.000 -0.708 0.000 1.341 150 I HN 0.504 nan 8.210 nan 0.000 0.455 151 H N 4.452 123.464 119.070 -0.098 0.000 2.556 151 H HA 0.549 5.103 4.556 -0.003 0.000 0.310 151 H C 0.170 175.504 175.328 0.009 0.000 1.057 151 H CA -0.334 55.698 56.048 -0.026 0.000 1.264 151 H CB 1.189 30.939 29.762 -0.019 0.000 1.404 151 H HN 0.709 nan 8.280 nan 0.000 0.462 152 A N 2.530 125.421 122.820 0.118 0.000 2.272 152 A HA 0.133 4.451 4.320 -0.003 0.000 0.275 152 A C 0.266 177.902 177.584 0.086 0.000 1.096 152 A CA -0.684 51.415 52.037 0.102 0.000 0.822 152 A CB 0.296 19.356 19.000 0.101 0.000 1.088 152 A HN 0.810 nan 8.150 nan 0.000 0.495 153 D N 0.266 120.703 120.400 0.062 0.000 2.401 153 D HA -0.008 4.630 4.640 -0.003 0.000 0.254 153 D C 0.676 177.009 176.300 0.054 0.000 1.192 153 D CA 0.002 54.033 54.000 0.051 0.000 0.885 153 D CB 0.626 41.449 40.800 0.038 0.000 1.147 153 D HN 0.475 nan 8.370 nan 0.000 0.478 154 E N 3.743 123.976 120.200 0.055 0.000 2.058 154 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 154 E C 1.587 178.220 176.600 0.055 0.000 0.997 154 E CA 1.221 57.656 56.400 0.057 0.000 0.801 154 E CB 0.045 29.776 29.700 0.051 0.000 0.746 154 E HN 0.416 nan 8.360 nan 0.000 0.450 155 K N 0.925 121.353 120.400 0.048 0.000 2.009 155 K HA -0.074 4.244 4.320 -0.003 0.000 0.210 155 K C 2.271 178.909 176.600 0.064 0.000 1.049 155 K CA 0.793 57.110 56.287 0.051 0.000 0.929 155 K CB -0.542 31.984 32.500 0.042 0.000 0.714 155 K HN 0.066 nan 8.250 nan 0.000 0.440 156 L N -0.226 121.031 121.223 0.057 0.000 2.046 156 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 156 L C 2.309 179.221 176.870 0.070 0.000 1.077 156 L CA 1.314 56.190 54.840 0.059 0.000 0.747 156 L CB -0.549 41.530 42.059 0.034 0.000 0.896 156 L HN 0.219 nan 8.230 nan 0.000 0.432 157 A N 0.041 122.898 122.820 0.062 0.000 1.972 157 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 157 A C 2.245 179.901 177.584 0.119 0.000 1.169 157 A CA 1.365 53.445 52.037 0.071 0.000 0.635 157 A CB -0.396 18.644 19.000 0.066 0.000 0.810 157 A HN 0.374 nan 8.150 nan 0.000 0.446 158 R N -0.234 120.331 120.500 0.108 0.000 2.310 158 R HA 0.119 4.457 4.340 -0.003 0.000 0.202 158 R C 0.463 176.840 176.300 0.129 0.000 0.933 158 R CA -0.046 56.118 56.100 0.107 0.000 1.054 158 R CB 0.084 30.427 30.300 0.071 0.000 0.985 158 R HN 0.666 nan 8.270 nan 0.000 0.489 159 E N 1.644 121.948 120.200 0.173 0.000 2.392 159 E HA -0.058 4.290 4.350 -0.003 0.000 0.264 159 E C -0.756 175.978 176.600 0.223 0.000 1.024 159 E CA -0.242 56.282 56.400 0.207 0.000 0.903 159 E CB 0.622 30.457 29.700 0.225 0.000 0.963 159 E HN -0.057 nan 8.360 nan 0.000 0.432 160 D N 4.934 125.445 120.400 0.185 0.000 2.508 160 D HA 0.100 4.738 4.640 -0.003 0.000 0.224 160 D C -0.428 175.846 176.300 -0.044 0.000 1.171 160 D CA 0.024 54.040 54.000 0.027 0.000 1.006 160 D CB -0.523 40.404 40.800 0.211 0.000 1.073 160 D HN 0.248 nan 8.370 nan 0.000 0.513 161 F N -0.106 119.835 119.950 -0.016 0.000 2.440 161 F HA 0.354 4.880 4.527 -0.003 0.000 0.323 161 F C 0.639 176.366 175.800 -0.121 0.000 1.192 161 F CA -1.154 56.814 58.000 -0.053 0.000 1.252 161 F CB 0.211 39.193 39.000 -0.030 0.000 1.214 161 F HN -0.015 nan 8.300 nan 0.000 0.578 162 I N 2.032 122.679 120.570 0.128 0.000 2.588 162 I HA 0.045 4.214 4.170 -0.003 0.000 0.283 162 I C 0.713 176.888 176.117 0.097 0.000 1.119 162 I CA 0.281 61.586 61.300 0.007 0.000 1.419 162 I CB 0.816 38.813 38.000 -0.005 0.000 1.394 162 I HN 0.724 nan 8.210 nan 0.000 0.562 163 I N 3.886 124.458 120.570 0.003 0.000 3.883 163 I HA 0.078 4.246 4.170 -0.003 0.000 0.305 163 I C 0.150 176.341 176.117 0.123 0.000 1.247 163 I CA 0.259 61.592 61.300 0.055 0.000 1.350 163 I CB 0.280 38.272 38.000 -0.015 0.000 1.194 163 I HN 0.516 nan 8.210 nan 0.000 0.441 164 H N 2.046 121.096 119.070 -0.032 0.000 3.018 164 H HA 0.471 5.026 4.556 -0.002 0.000 0.334 164 H C -0.645 174.623 175.328 -0.101 0.000 0.983 164 H CA -0.934 55.075 56.048 -0.065 0.000 1.363 164 H CB 1.179 30.923 29.762 -0.029 0.000 1.668 164 H HN -0.042 nan 8.280 nan 0.000 0.513 165 R N 2.271 122.795 120.500 0.041 0.000 2.679 165 R HA 0.171 4.509 4.340 -0.003 0.000 0.269 165 R C 1.507 177.702 176.300 -0.175 0.000 1.076 165 R CA -0.444 55.614 56.100 -0.069 0.000 1.160 165 R CB 1.328 31.604 30.300 -0.040 0.000 1.054 165 R HN 0.626 nan 8.270 nan 0.000 0.507 166 R N 1.273 121.691 120.500 -0.137 0.000 2.127 166 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 166 R C 1.020 177.229 176.300 -0.151 0.000 1.134 166 R CA 2.180 58.193 56.100 -0.146 0.000 0.975 166 R CB -0.114 30.126 30.300 -0.101 0.000 0.865 166 R HN 0.717 nan 8.270 nan 0.000 0.447 167 D N -1.615 118.714 120.400 -0.118 0.000 2.363 167 D HA 0.020 4.658 4.640 -0.003 0.000 0.226 167 D C 1.090 177.319 176.300 -0.118 0.000 1.020 167 D CA 0.964 54.906 54.000 -0.097 0.000 0.892 167 D CB 0.163 40.928 40.800 -0.059 0.000 0.900 167 D HN 0.407 nan 8.370 nan 0.000 0.531 168 G N -0.317 108.364 108.800 -0.200 0.000 2.194 168 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.236 168 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.236 168 G C 0.099 174.903 174.900 -0.160 0.000 0.987 168 G CA 0.121 45.084 45.100 -0.228 0.000 0.635 168 G HN 0.396 nan 8.290 nan 0.000 0.520 169 L N 0.832 121.981 121.223 -0.122 0.000 2.371 169 L HA 0.561 4.899 4.340 -0.003 0.000 0.272 169 L C 0.698 177.464 176.870 -0.173 0.000 1.124 169 L CA -0.826 53.932 54.840 -0.136 0.000 0.816 169 L CB 0.463 42.504 42.059 -0.030 0.000 1.129 169 L HN 0.063 nan 8.230 nan 0.000 0.448 170 F N 1.439 121.345 119.950 -0.074 0.000 2.443 170 F HA 0.332 4.858 4.527 -0.002 0.000 0.353 170 F C 0.941 176.650 175.800 -0.152 0.000 1.101 170 F CA -0.390 57.475 58.000 -0.223 0.000 1.226 170 F CB 0.790 39.509 39.000 -0.467 0.000 1.140 170 F HN 0.504 nan 8.300 nan 0.000 0.557 171 A N 3.304 126.160 122.820 0.060 0.000 2.407 171 A HA 0.091 4.409 4.320 -0.003 0.000 0.248 171 A C 0.692 178.278 177.584 0.004 0.000 1.082 171 A CA -0.447 51.619 52.037 0.050 0.000 0.785 171 A CB -0.084 18.961 19.000 0.075 0.000 1.020 171 A HN 0.913 nan 8.150 nan 0.000 0.489 172 Y N 2.547 122.811 120.300 -0.060 0.000 2.165 172 Y HA -0.294 4.254 4.550 -0.003 0.000 0.286 172 Y C 1.829 177.685 175.900 -0.072 0.000 1.155 172 Y CA 2.641 60.693 58.100 -0.080 0.000 1.164 172 Y CB -0.622 37.803 38.460 -0.059 0.000 0.978 172 Y HN 0.862 nan 8.280 nan 0.000 0.513 173 N N -0.140 118.339 118.700 -0.369 0.000 2.149 173 N HA -0.214 4.525 4.740 -0.003 0.000 0.188 173 N C 1.698 177.063 175.510 -0.242 0.000 1.019 173 N CA 1.205 53.998 53.050 -0.428 0.000 0.857 173 N CB -0.282 38.052 38.487 -0.255 0.000 0.997 173 N HN 0.391 nan 8.380 nan 0.000 0.426 174 L N 0.900 122.050 121.223 -0.121 0.000 2.023 174 L HA 0.055 4.393 4.340 -0.003 0.000 0.205 174 L C 2.159 178.921 176.870 -0.180 0.000 1.073 174 L CA 1.429 56.232 54.840 -0.063 0.000 0.745 174 L CB -0.762 41.282 42.059 -0.024 0.000 0.900 174 L HN 0.053 nan 8.230 nan 0.000 0.435 175 A N -1.000 121.600 122.820 -0.368 0.000 1.902 175 A HA -0.187 4.132 4.320 -0.003 0.000 0.217 175 A C 2.422 179.890 177.584 -0.194 0.000 1.181 175 A CA 1.963 53.697 52.037 -0.505 0.000 0.623 175 A CB -1.324 17.251 19.000 -0.708 0.000 0.818 175 A HN 0.366 nan 8.150 nan 0.000 0.443 176 V N -0.418 119.343 119.914 -0.254 0.000 2.427 176 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 176 V C 2.425 178.462 176.094 -0.095 0.000 1.051 176 V CA 2.171 64.368 62.300 -0.172 0.000 1.048 176 V CB -0.216 31.393 31.823 -0.356 0.000 0.666 176 V HN 0.341 nan 8.190 nan 0.000 0.456 177 V N -0.582 119.244 119.914 -0.147 0.000 2.323 177 V HA -0.160 3.959 4.120 -0.003 0.000 0.244 177 V C 2.454 178.515 176.094 -0.055 0.000 1.041 177 V CA 1.951 64.121 62.300 -0.217 0.000 1.025 177 V CB -0.271 31.371 31.823 -0.302 0.000 0.656 177 V HN 0.417 nan 8.190 nan 0.000 0.451 178 V N 0.416 120.349 119.914 0.031 0.000 2.332 178 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 178 V C 2.245 178.375 176.094 0.061 0.000 1.055 178 V CA 2.322 64.670 62.300 0.080 0.000 1.038 178 V CB -0.671 31.231 31.823 0.132 0.000 0.651 178 V HN 0.561 nan 8.190 nan 0.000 0.450 179 D N -0.529 119.928 120.400 0.095 0.000 2.162 179 D HA -0.107 4.532 4.640 -0.003 0.000 0.203 179 D C 1.947 178.295 176.300 0.081 0.000 0.967 179 D CA 0.970 55.039 54.000 0.115 0.000 0.840 179 D CB -0.307 40.564 40.800 0.117 0.000 0.972 179 D HN 0.382 nan 8.370 nan 0.000 0.482 180 D N -0.379 120.053 120.400 0.054 0.000 2.144 180 D HA -0.149 4.490 4.640 -0.003 0.000 0.200 180 D C 1.899 178.207 176.300 0.013 0.000 0.978 180 D CA 0.764 54.788 54.000 0.041 0.000 0.833 180 D CB -0.269 40.600 40.800 0.115 0.000 0.961 180 D HN 0.423 nan 8.370 nan 0.000 0.470 181 H N -0.372 118.647 119.070 -0.086 0.000 2.321 181 H HA -0.162 4.392 4.556 -0.003 0.000 0.300 181 H C 2.127 177.260 175.328 -0.325 0.000 1.087 181 H CA 1.113 56.991 56.048 -0.283 0.000 1.319 181 H CB -0.346 28.965 29.762 -0.753 0.000 1.379 181 H HN 0.093 nan 8.280 nan 0.000 0.501 182 F N 2.009 121.686 119.950 -0.455 0.000 2.161 182 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 182 F C 2.248 177.849 175.800 -0.331 0.000 1.089 182 F CA 1.527 59.274 58.000 -0.421 0.000 1.282 182 F CB -0.279 38.566 39.000 -0.259 0.000 1.010 182 F HN 0.208 nan 8.300 nan 0.000 0.485 183 Q N -0.152 119.436 119.800 -0.353 0.000 2.403 183 Q HA 0.173 4.511 4.340 -0.003 0.000 0.203 183 Q C 1.426 177.217 176.000 -0.348 0.000 0.932 183 Q CA 0.497 56.061 55.803 -0.398 0.000 0.945 183 Q CB 0.001 28.623 28.738 -0.193 0.000 1.045 183 Q HN 0.616 nan 8.270 nan 0.000 0.511 184 G N 1.084 109.665 108.800 -0.365 0.000 2.160 184 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.251 184 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.251 184 G C 0.241 175.002 174.900 -0.232 0.000 1.008 184 G CA 0.060 44.974 45.100 -0.310 0.000 0.724 184 G HN 0.245 nan 8.290 nan 0.000 0.514 185 V N 1.112 120.907 119.914 -0.199 0.000 2.557 185 V HA 0.278 4.397 4.120 -0.003 0.000 0.301 185 V C 1.901 177.851 176.094 -0.240 0.000 1.026 185 V CA 1.580 63.760 62.300 -0.200 0.000 1.137 185 V CB 0.980 32.717 31.823 -0.142 0.000 0.917 185 V HN 0.827 nan 8.190 nan 0.000 0.484 186 T N 0.898 115.247 114.554 -0.342 0.000 2.990 186 T HA 0.226 4.574 4.350 -0.003 0.000 0.249 186 T C 0.372 174.814 174.700 -0.430 0.000 1.039 186 T CA 0.158 62.040 62.100 -0.364 0.000 1.036 186 T CB 0.355 69.003 68.868 -0.367 0.000 0.994 186 T HN 0.661 nan 8.240 nan 0.000 0.489 187 E N 0.066 119.956 120.200 -0.517 0.000 2.304 187 E HA 0.530 4.878 4.350 -0.003 0.000 0.277 187 E C -1.783 174.646 176.600 -0.285 0.000 0.898 187 E CA -0.822 55.334 56.400 -0.406 0.000 0.764 187 E CB 1.974 31.468 29.700 -0.343 0.000 1.216 187 E HN 0.330 nan 8.360 nan 0.000 0.419 188 I N 4.362 124.757 120.570 -0.290 0.000 2.328 188 I HA 0.287 4.455 4.170 -0.003 0.000 0.287 188 I C -0.788 175.292 176.117 -0.061 0.000 1.012 188 I CA -0.860 60.345 61.300 -0.158 0.000 1.195 188 I CB 1.585 39.464 38.000 -0.201 0.000 1.350 188 I HN 0.259 nan 8.210 nan 0.000 0.464 189 V N 7.856 127.789 119.914 0.033 0.000 2.334 189 V HA 0.548 4.667 4.120 -0.003 0.000 0.281 189 V C 0.089 176.231 176.094 0.081 0.000 1.016 189 V CA -0.479 61.858 62.300 0.063 0.000 0.832 189 V CB 1.057 32.958 31.823 0.131 0.000 0.999 189 V HN 0.839 nan 8.190 nan 0.000 0.439 190 R N 3.041 123.555 120.500 0.023 0.000 2.870 190 R HA 0.771 5.110 4.340 -0.003 0.000 0.262 190 R C 0.193 176.584 176.300 0.152 0.000 1.112 190 R CA -0.739 55.423 56.100 0.104 0.000 0.976 190 R CB 1.208 31.583 30.300 0.125 0.000 1.261 190 R HN 0.632 nan 8.270 nan 0.000 0.453 191 G N -0.624 108.286 108.800 0.184 0.000 2.554 191 G HA2 0.300 4.258 3.960 -0.003 0.000 0.238 191 G HA3 0.300 4.258 3.960 -0.003 0.000 0.238 191 G C 0.904 175.974 174.900 0.283 0.000 1.259 191 G CA -0.071 45.148 45.100 0.199 0.000 0.843 191 G HN 0.743 nan 8.290 nan 0.000 0.582 192 A N 1.173 124.143 122.820 0.250 0.000 2.024 192 A HA -0.104 4.215 4.320 -0.003 0.000 0.220 192 A C 2.019 179.696 177.584 0.156 0.000 1.164 192 A CA 1.993 54.168 52.037 0.229 0.000 0.643 192 A CB -0.280 18.834 19.000 0.190 0.000 0.806 192 A HN 0.729 nan 8.150 nan 0.000 0.451 193 D N -0.430 120.054 120.400 0.139 0.000 2.350 193 D HA -0.066 4.572 4.640 -0.003 0.000 0.216 193 D C 0.867 177.212 176.300 0.074 0.000 0.968 193 D CA 0.624 54.676 54.000 0.088 0.000 0.894 193 D CB -0.238 40.605 40.800 0.071 0.000 0.909 193 D HN 0.369 nan 8.370 nan 0.000 0.520 194 L N 0.315 121.618 121.223 0.133 0.000 2.700 194 L HA 0.270 4.609 4.340 -0.003 0.000 0.234 194 L C 2.098 178.990 176.870 0.036 0.000 1.156 194 L CA -0.048 54.875 54.840 0.138 0.000 0.946 194 L CB -0.120 42.084 42.059 0.241 0.000 1.216 194 L HN -0.048 nan 8.230 nan 0.000 0.493 195 I N -0.529 119.963 120.570 -0.130 0.000 2.202 195 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 195 I C 2.443 178.460 176.117 -0.167 0.000 1.091 195 I CA 0.995 62.063 61.300 -0.387 0.000 1.368 195 I CB 0.120 37.979 38.000 -0.235 0.000 1.058 195 I HN 0.272 nan 8.210 nan 0.000 0.410 196 E N 1.115 121.275 120.200 -0.065 0.000 2.085 196 E HA -0.182 4.167 4.350 -0.003 0.000 0.194 196 E C -0.683 175.868 176.600 -0.082 0.000 0.994 196 E CA 1.620 57.997 56.400 -0.038 0.000 0.801 196 E CB -1.014 28.678 29.700 -0.013 0.000 0.743 196 E HN 0.321 nan 8.360 nan 0.000 0.453 197 P HA 0.014 nan 4.420 nan 0.000 0.233 197 P C 0.741 177.916 177.300 -0.208 0.000 1.167 197 P CA 0.938 63.965 63.100 -0.123 0.000 0.770 197 P CB 0.144 31.841 31.700 -0.005 0.000 0.837 198 T N 0.008 114.382 114.554 -0.301 0.000 2.665 198 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 198 T C 1.798 176.182 174.700 -0.526 0.000 1.035 198 T CA 2.044 63.795 62.100 -0.581 0.000 1.151 198 T CB -1.101 66.997 68.868 -1.284 0.000 0.862 198 T HN 0.069 nan 8.240 nan 0.000 0.438 199 V N 0.541 120.234 119.914 -0.367 0.000 2.490 199 V HA -0.125 3.993 4.120 -0.003 0.000 0.250 199 V C 2.312 178.348 176.094 -0.097 0.000 1.061 199 V CA 1.433 63.630 62.300 -0.171 0.000 1.064 199 V CB -0.832 30.982 31.823 -0.015 0.000 0.670 199 V HN 0.327 nan 8.190 nan 0.000 0.461 200 R N 0.141 120.536 120.500 -0.175 0.000 2.092 200 R HA -0.100 4.238 4.340 -0.003 0.000 0.231 200 R C 2.563 178.802 176.300 -0.103 0.000 1.119 200 R CA 1.946 57.902 56.100 -0.240 0.000 0.970 200 R CB -0.388 29.434 30.300 -0.795 0.000 0.864 200 R HN 0.630 nan 8.270 nan 0.000 0.440 201 Q N 0.303 120.027 119.800 -0.127 0.000 2.079 201 Q HA -0.105 4.234 4.340 -0.003 0.000 0.200 201 Q C 2.112 178.254 176.000 0.236 0.000 0.974 201 Q CA 1.253 57.068 55.803 0.020 0.000 0.840 201 Q CB -0.041 28.709 28.738 0.020 0.000 0.898 201 Q HN 0.372 nan 8.270 nan 0.000 0.430 202 I N 0.206 120.880 120.570 0.173 0.000 2.252 202 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 202 I C 2.180 178.441 176.117 0.241 0.000 1.102 202 I CA 0.819 62.276 61.300 0.262 0.000 1.385 202 I CB -0.217 37.837 38.000 0.089 0.000 1.064 202 I HN 0.095 nan 8.210 nan 0.000 0.414 203 S N 0.885 116.686 115.700 0.169 0.000 2.383 203 S HA -0.187 4.281 4.470 -0.003 0.000 0.229 203 S C 1.911 176.595 174.600 0.139 0.000 1.030 203 S CA 1.301 59.598 58.200 0.162 0.000 1.002 203 S CB -0.380 62.934 63.200 0.190 0.000 0.829 203 S HN 0.291 nan 8.310 nan 0.000 0.467 204 L N 0.406 121.727 121.223 0.164 0.000 2.056 204 L HA 0.016 4.354 4.340 -0.003 0.000 0.207 204 L C 1.849 178.749 176.870 0.049 0.000 1.078 204 L CA 1.672 56.533 54.840 0.036 0.000 0.749 204 L CB -0.866 41.247 42.059 0.090 0.000 0.901 204 L HN 0.234 nan 8.230 nan 0.000 0.433 205 Y N 0.096 120.495 120.300 0.164 0.000 2.165 205 Y HA -0.301 4.247 4.550 -0.002 0.000 0.286 205 Y C 2.736 178.693 175.900 0.095 0.000 1.155 205 Y CA 2.075 60.304 58.100 0.216 0.000 1.164 205 Y CB -0.399 38.206 38.460 0.243 0.000 0.978 205 Y HN 0.345 nan 8.280 nan 0.000 0.513 206 Q N -0.421 119.525 119.800 0.244 0.000 2.124 206 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 206 Q C 2.236 178.266 176.000 0.049 0.000 0.977 206 Q CA 1.481 57.368 55.803 0.140 0.000 0.850 206 Q CB -0.287 28.526 28.738 0.126 0.000 0.901 206 Q HN 0.507 nan 8.270 nan 0.000 0.429 207 L N -0.863 120.337 121.223 -0.038 0.000 2.156 207 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 207 L C 1.798 178.575 176.870 -0.155 0.000 1.095 207 L CA 0.712 55.477 54.840 -0.124 0.000 0.770 207 L CB -0.213 41.700 42.059 -0.244 0.000 0.914 207 L HN 0.180 nan 8.230 nan 0.000 0.439 208 F N 0.325 120.069 119.950 -0.342 0.000 2.661 208 F HA 0.114 4.639 4.527 -0.003 0.000 0.298 208 F C 1.850 177.209 175.800 -0.735 0.000 1.137 208 F CA 0.721 58.181 58.000 -0.899 0.000 1.454 208 F CB -0.551 37.187 39.000 -2.102 0.000 1.103 208 F HN 0.186 nan 8.300 nan 0.000 0.577 209 G N -0.818 107.916 108.800 -0.110 0.000 2.198 209 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.257 209 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.257 209 G C -0.189 174.829 174.900 0.196 0.000 1.042 209 G CA -0.270 44.863 45.100 0.055 0.000 0.791 209 G HN 0.141 nan 8.290 nan 0.000 0.502 210 W N -0.084 121.272 121.300 0.095 0.000 2.578 210 W HA 0.635 5.294 4.660 -0.003 0.000 0.353 210 W C 0.660 177.257 176.519 0.130 0.000 1.088 210 W CA -2.232 55.152 57.345 0.065 0.000 1.235 210 W CB 0.880 30.294 29.460 -0.077 0.000 1.362 210 W HN 0.166 nan 8.180 nan 0.000 0.592 211 K N 1.341 121.931 120.400 0.316 0.000 2.416 211 K HA 0.245 4.563 4.320 -0.003 0.000 0.283 211 K C -0.512 176.052 176.600 -0.060 0.000 1.037 211 K CA -0.101 56.257 56.287 0.117 0.000 0.995 211 K CB 0.535 33.070 32.500 0.058 0.000 0.938 211 K HN 0.223 nan 8.250 nan 0.000 0.475 212 V N 7.976 127.806 119.914 -0.140 0.000 2.488 212 V HA 0.164 4.283 4.120 -0.003 0.000 0.277 212 V C -1.451 174.444 176.094 -0.331 0.000 1.046 212 V CA -1.266 60.805 62.300 -0.381 0.000 0.986 212 V CB 0.641 32.403 31.823 -0.101 0.000 0.989 212 V HN 0.921 nan 8.190 nan 0.000 0.475 213 P HA 0.325 nan 4.420 nan 0.000 0.279 213 P C -0.889 176.168 177.300 -0.405 0.000 1.282 213 P CA -0.591 62.254 63.100 -0.425 0.000 0.788 213 P CB 0.944 32.338 31.700 -0.509 0.000 1.139 214 D N -0.987 119.200 120.400 -0.355 0.000 2.294 214 D HA 0.360 4.999 4.640 -0.003 0.000 0.250 214 D C -0.572 175.483 176.300 -0.410 0.000 1.058 214 D CA 0.398 54.284 54.000 -0.189 0.000 0.950 214 D CB 0.288 41.054 40.800 -0.057 0.000 1.158 214 D HN 0.264 nan 8.370 nan 0.000 0.453 215 Y N -0.217 120.145 120.300 0.104 0.000 2.477 215 Y HA 0.559 5.108 4.550 -0.003 0.000 0.347 215 Y C -0.139 175.841 175.900 0.134 0.000 0.981 215 Y CA -0.790 57.376 58.100 0.109 0.000 1.033 215 Y CB 1.800 40.414 38.460 0.257 0.000 1.245 215 Y HN 0.072 nan 8.280 nan 0.000 0.455 216 I N 2.906 123.558 120.570 0.137 0.000 2.548 216 I HA 0.264 4.433 4.170 -0.003 0.000 0.287 216 I C -1.385 174.697 176.117 -0.058 0.000 1.103 216 I CA -0.608 60.772 61.300 0.134 0.000 1.049 216 I CB 1.642 39.735 38.000 0.155 0.000 1.232 216 I HN 0.656 nan 8.210 nan 0.000 0.429 217 H N 5.813 125.040 119.070 0.261 0.000 2.504 217 H HA 0.509 5.064 4.556 -0.003 0.000 0.322 217 H C -0.259 175.185 175.328 0.193 0.000 1.055 217 H CA -0.455 55.730 56.048 0.229 0.000 1.231 217 H CB 1.267 31.171 29.762 0.237 0.000 1.417 217 H HN 0.362 nan 8.280 nan 0.000 0.472 218 L N 4.173 125.548 121.223 0.253 0.000 2.468 218 L HA 0.201 4.539 4.340 -0.003 0.000 0.253 218 L C -1.804 175.214 176.870 0.247 0.000 1.237 218 L CA -1.954 53.030 54.840 0.240 0.000 0.823 218 L CB -0.024 42.170 42.059 0.225 0.000 1.124 218 L HN 0.449 nan 8.230 nan 0.000 0.504 219 P HA -0.003 nan 4.420 nan 0.000 0.266 219 P C -0.653 176.811 177.300 0.273 0.000 1.195 219 P CA -0.322 62.880 63.100 0.170 0.000 0.768 219 P CB 0.380 32.036 31.700 -0.073 0.000 0.838 220 L N 3.137 124.465 121.223 0.175 0.000 2.418 220 L HA 0.385 4.724 4.340 -0.003 0.000 0.274 220 L C -0.069 176.961 176.870 0.266 0.000 1.135 220 L CA -0.223 54.733 54.840 0.194 0.000 0.870 220 L CB -0.542 41.588 42.059 0.118 0.000 1.154 220 L HN 0.402 nan 8.230 nan 0.000 0.462 221 A N 7.031 130.071 122.820 0.367 0.000 2.320 221 A HA 0.613 4.931 4.320 -0.003 0.000 0.287 221 A C -0.579 177.170 177.584 0.275 0.000 1.181 221 A CA -0.481 51.840 52.037 0.474 0.000 0.831 221 A CB -0.042 19.208 19.000 0.416 0.000 1.102 221 A HN 0.779 nan 8.150 nan 0.000 0.513 222 L N 2.365 123.738 121.223 0.251 0.000 2.342 222 L HA 0.393 4.732 4.340 -0.003 0.000 0.271 222 L C 0.150 177.115 176.870 0.159 0.000 1.008 222 L CA -1.171 53.764 54.840 0.158 0.000 0.818 222 L CB 1.848 43.970 42.059 0.104 0.000 1.296 222 L HN 0.923 nan 8.230 nan 0.000 0.427 223 N N 1.359 120.128 118.700 0.115 0.000 2.347 223 N HA 0.268 5.006 4.740 -0.003 0.000 0.253 223 N C -2.302 173.256 175.510 0.080 0.000 1.274 223 N CA -1.671 51.438 53.050 0.098 0.000 0.941 223 N CB -0.109 38.421 38.487 0.073 0.000 1.200 223 N HN 0.190 nan 8.380 nan 0.000 0.514 224 P HA -0.118 nan 4.420 nan 0.000 0.219 224 P C 0.584 177.907 177.300 0.039 0.000 1.146 224 P CA 1.452 64.582 63.100 0.049 0.000 0.808 224 P CB 0.135 31.856 31.700 0.035 0.000 0.779 225 Q N -1.893 117.929 119.800 0.038 0.000 2.451 225 Q HA 0.238 4.576 4.340 -0.003 0.000 0.206 225 Q C 1.488 177.507 176.000 0.032 0.000 0.947 225 Q CA 0.999 56.820 55.803 0.031 0.000 0.937 225 Q CB -0.649 28.106 28.738 0.027 0.000 1.025 225 Q HN 0.224 nan 8.270 nan 0.000 0.511 226 G N -1.299 107.525 108.800 0.040 0.000 2.159 226 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.227 226 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.227 226 G C 0.169 175.094 174.900 0.042 0.000 0.986 226 G CA -0.098 45.026 45.100 0.039 0.000 0.651 226 G HN 0.571 nan 8.290 nan 0.000 0.523 227 A N -0.014 122.834 122.820 0.046 0.000 2.282 227 A HA 0.748 5.066 4.320 -0.003 0.000 0.319 227 A C 0.542 178.163 177.584 0.060 0.000 1.121 227 A CA -0.332 51.733 52.037 0.046 0.000 0.836 227 A CB 0.581 19.604 19.000 0.038 0.000 1.146 227 A HN 0.329 nan 8.150 nan 0.000 0.494 228 K N 0.841 121.275 120.400 0.058 0.000 2.436 228 K HA 0.012 4.330 4.320 -0.003 0.000 0.282 228 K C 0.686 177.330 176.600 0.074 0.000 1.044 228 K CA -0.207 56.123 56.287 0.072 0.000 1.028 228 K CB 0.347 32.883 32.500 0.060 0.000 0.919 228 K HN 0.581 nan 8.250 nan 0.000 0.474 229 L N 3.724 125.008 121.223 0.102 0.000 2.349 229 L HA -0.158 4.180 4.340 -0.003 0.000 0.220 229 L C 1.220 178.127 176.870 0.061 0.000 1.130 229 L CA 1.666 56.565 54.840 0.099 0.000 0.791 229 L CB -0.327 41.821 42.059 0.148 0.000 0.918 229 L HN 0.606 nan 8.230 nan 0.000 0.444 230 S N -1.930 113.802 115.700 0.054 0.000 2.994 230 S HA 0.147 4.616 4.470 -0.003 0.000 0.247 230 S C 0.860 175.464 174.600 0.007 0.000 1.323 230 S CA -0.664 57.548 58.200 0.020 0.000 1.246 230 S CB -0.358 62.860 63.200 0.029 0.000 0.994 230 S HN 0.362 nan 8.310 nan 0.000 0.484 231 K N 1.239 121.645 120.400 0.011 0.000 2.401 231 K HA 0.169 4.487 4.320 -0.003 0.000 0.176 231 K C 0.788 177.381 176.600 -0.012 0.000 1.109 231 K CA -0.081 56.210 56.287 0.007 0.000 1.146 231 K CB -0.648 31.863 32.500 0.017 0.000 1.600 231 K HN 0.339 nan 8.250 nan 0.000 0.474 232 Q N 1.344 121.138 119.800 -0.010 0.000 2.492 232 Q HA 0.018 4.356 4.340 -0.003 0.000 0.238 232 Q C -0.580 175.381 176.000 -0.066 0.000 1.045 232 Q CA 0.031 55.817 55.803 -0.027 0.000 0.934 232 Q CB 0.361 29.098 28.738 -0.001 0.000 1.276 232 Q HN 0.377 nan 8.270 nan 0.000 0.521 233 N N 1.864 120.484 118.700 -0.134 0.000 2.458 233 N HA 0.138 4.877 4.740 -0.003 0.000 0.270 233 N C -1.499 173.789 175.510 -0.371 0.000 1.102 233 N CA 0.416 53.318 53.050 -0.246 0.000 0.967 233 N CB -0.077 38.229 38.487 -0.300 0.000 1.078 233 N HN 0.746 nan 8.380 nan 0.000 0.471 234 H N 0.325 119.361 119.070 -0.057 0.000 6.348 234 H HA 0.133 4.687 4.556 -0.003 0.000 0.896 234 H C -1.347 173.956 175.328 -0.042 0.000 1.981 234 H CA -0.117 55.907 56.048 -0.038 0.000 1.391 234 H CB -0.854 28.901 29.762 -0.011 0.000 4.733 234 H HN 0.630 nan 8.280 nan 0.000 0.698 235 A N 2.303 125.139 122.820 0.027 0.000 2.252 235 A HA 0.593 4.911 4.320 -0.003 0.000 0.309 235 A C -1.893 175.760 177.584 0.114 0.000 1.285 235 A CA -1.372 50.683 52.037 0.030 0.000 0.900 235 A CB 0.430 19.373 19.000 -0.095 0.000 1.157 235 A HN 0.186 nan 8.150 nan 0.000 0.536 236 P HA 0.107 nan 4.420 nan 0.000 0.282 236 P C -0.097 177.322 177.300 0.197 0.000 1.522 236 P CA 0.567 63.747 63.100 0.134 0.000 1.163 236 P CB 0.370 32.142 31.700 0.119 0.000 1.149 237 A N -0.778 122.157 122.820 0.191 0.000 2.411 237 A HA 0.488 4.807 4.320 -0.003 0.000 0.285 237 A C -0.226 177.487 177.584 0.214 0.000 1.129 237 A CA -0.755 51.397 52.037 0.192 0.000 0.736 237 A CB -0.059 19.034 19.000 0.154 0.000 1.186 237 A HN 0.401 nan 8.150 nan 0.000 0.445 238 L N 2.676 124.021 121.223 0.204 0.000 2.593 238 L HA 0.038 4.377 4.340 -0.003 0.000 0.287 238 L C -1.967 175.059 176.870 0.260 0.000 1.243 238 L CA -0.785 54.200 54.840 0.241 0.000 0.890 238 L CB 0.006 42.121 42.059 0.093 0.000 1.134 238 L HN 0.423 nan 8.230 nan 0.000 0.502 239 P HA 0.042 nan 4.420 nan 0.000 0.269 239 P C -0.166 177.276 177.300 0.236 0.000 1.209 239 P CA -0.036 63.194 63.100 0.216 0.000 0.776 239 P CB 0.562 32.373 31.700 0.186 0.000 0.876 240 K N 1.147 121.629 120.400 0.137 0.000 2.400 240 K HA 0.089 4.408 4.320 -0.003 0.000 0.194 240 K C 1.447 178.083 176.600 0.060 0.000 1.033 240 K CA 0.264 56.586 56.287 0.058 0.000 1.021 240 K CB -0.057 32.444 32.500 0.002 0.000 0.808 240 K HN 0.576 nan 8.250 nan 0.000 0.505 241 G N 1.195 110.063 108.800 0.113 0.000 2.580 241 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.225 241 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.225 241 G C -0.558 174.426 174.900 0.140 0.000 1.521 241 G CA -0.432 44.734 45.100 0.111 0.000 1.068 241 G HN 0.087 nan 8.290 nan 0.000 0.564 242 D N 1.089 121.519 120.400 0.050 0.000 2.479 242 D HA 0.039 4.678 4.640 -0.003 0.000 0.257 242 D C -0.852 175.332 176.300 -0.194 0.000 1.230 242 D CA -1.270 52.695 54.000 -0.058 0.000 0.912 242 D CB 1.334 42.122 40.800 -0.021 0.000 1.130 242 D HN 0.012 nan 8.370 nan 0.000 0.515 243 P HA -0.023 nan 4.420 nan 0.000 0.236 243 P C 1.174 178.229 177.300 -0.409 0.000 1.177 243 P CA 0.280 63.018 63.100 -0.603 0.000 0.773 243 P CB 0.506 31.328 31.700 -1.464 0.000 0.878 244 R N 1.149 121.371 120.500 -0.464 0.000 2.094 244 R HA -0.094 4.244 4.340 -0.003 0.000 0.239 244 R C -0.258 175.570 176.300 -0.786 0.000 1.137 244 R CA 2.186 57.952 56.100 -0.557 0.000 0.943 244 R CB -2.189 27.791 30.300 -0.532 0.000 0.850 244 R HN 0.329 nan 8.270 nan 0.000 0.433 245 P HA -0.076 nan 4.420 nan 0.000 0.220 245 P C 1.352 178.551 177.300 -0.169 0.000 1.148 245 P CA 1.177 63.815 63.100 -0.770 0.000 0.803 245 P CB 0.028 31.422 31.700 -0.510 0.000 0.782 246 V N 0.155 120.052 119.914 -0.028 0.000 2.379 246 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 246 V C 2.648 178.830 176.094 0.146 0.000 1.044 246 V CA 1.291 63.734 62.300 0.239 0.000 1.036 246 V CB -1.293 30.761 31.823 0.385 0.000 0.664 246 V HN 0.029 nan 8.190 nan 0.000 0.453 247 L N -0.154 121.097 121.223 0.048 0.000 2.046 247 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 247 L C 2.232 179.099 176.870 -0.006 0.000 1.077 247 L CA 1.884 56.723 54.840 -0.002 0.000 0.747 247 L CB -0.545 41.486 42.059 -0.046 0.000 0.896 247 L HN 0.134 nan 8.230 nan 0.000 0.432 248 I N 0.016 120.566 120.570 -0.033 0.000 2.226 248 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 248 I C 2.638 178.821 176.117 0.109 0.000 1.100 248 I CA 1.451 62.767 61.300 0.027 0.000 1.374 248 I CB -1.859 36.153 38.000 0.020 0.000 1.057 248 I HN 0.355 nan 8.210 nan 0.000 0.413 249 A N 0.704 123.622 122.820 0.163 0.000 1.930 249 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 249 A C 2.550 180.345 177.584 0.351 0.000 1.175 249 A CA 1.723 53.922 52.037 0.270 0.000 0.627 249 A CB -0.631 18.576 19.000 0.346 0.000 0.815 249 A HN 0.406 nan 8.150 nan 0.000 0.443 250 A N -0.265 122.691 122.820 0.225 0.000 1.930 250 A HA 0.024 4.342 4.320 -0.003 0.000 0.217 250 A C 2.128 179.770 177.584 0.097 0.000 1.175 250 A CA 1.347 53.382 52.037 -0.003 0.000 0.627 250 A CB -0.525 18.280 19.000 -0.326 0.000 0.815 250 A HN 0.462 nan 8.150 nan 0.000 0.443 251 L N -0.817 120.463 121.223 0.095 0.000 2.093 251 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 251 L C 2.858 179.817 176.870 0.148 0.000 1.085 251 L CA 1.479 56.390 54.840 0.118 0.000 0.755 251 L CB -0.557 41.550 42.059 0.079 0.000 0.904 251 L HN 0.482 nan 8.230 nan 0.000 0.435 252 Q N -0.836 119.063 119.800 0.165 0.000 2.119 252 Q HA -0.226 4.112 4.340 -0.003 0.000 0.201 252 Q C 2.136 178.246 176.000 0.183 0.000 0.972 252 Q CA 1.662 57.555 55.803 0.149 0.000 0.847 252 Q CB -0.250 28.579 28.738 0.152 0.000 0.903 252 Q HN 0.416 nan 8.270 nan 0.000 0.433 253 F N 1.162 121.181 119.950 0.116 0.000 2.126 253 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 253 F C 1.469 177.311 175.800 0.069 0.000 1.096 253 F CA 1.157 59.231 58.000 0.122 0.000 1.255 253 F CB 0.106 39.218 39.000 0.186 0.000 0.997 253 F HN -0.040 nan 8.300 nan 0.000 0.479 254 L N 0.300 121.713 121.223 0.316 0.000 2.675 254 L HA 0.170 4.508 4.340 -0.003 0.000 0.239 254 L C 1.561 178.453 176.870 0.036 0.000 1.151 254 L CA 0.551 55.514 54.840 0.205 0.000 0.905 254 L CB -1.126 41.111 42.059 0.297 0.000 1.057 254 L HN 0.463 nan 8.230 nan 0.000 0.435 255 G N -0.448 108.354 108.800 0.003 0.000 2.179 255 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.257 255 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.257 255 G C 0.269 175.133 174.900 -0.060 0.000 1.010 255 G CA 0.043 45.113 45.100 -0.049 0.000 0.736 255 G HN 0.367 nan 8.290 nan 0.000 0.513 256 Q N -0.442 119.352 119.800 -0.011 0.000 2.193 256 Q HA 0.471 4.809 4.340 -0.003 0.000 0.246 256 Q C 0.635 176.640 176.000 0.007 0.000 0.959 256 Q CA -0.580 55.216 55.803 -0.012 0.000 0.904 256 Q CB 0.630 29.410 28.738 0.070 0.000 1.238 256 Q HN 0.610 nan 8.270 nan 0.000 0.469 257 Q N 0.177 119.975 119.800 -0.003 0.000 2.330 257 Q HA 0.406 4.745 4.340 -0.003 0.000 0.279 257 Q C -0.880 175.124 176.000 0.007 0.000 1.024 257 Q CA 0.183 55.983 55.803 -0.005 0.000 0.900 257 Q CB 0.657 29.385 28.738 -0.016 0.000 1.221 257 Q HN 0.568 nan 8.270 nan 0.000 0.396 258 A N 2.761 125.586 122.820 0.008 0.000 2.402 258 A HA 0.245 4.564 4.320 -0.003 0.000 0.291 258 A C -0.858 176.734 177.584 0.014 0.000 1.051 258 A CA -0.741 51.309 52.037 0.021 0.000 0.716 258 A CB 1.264 20.299 19.000 0.057 0.000 1.223 258 A HN 0.578 nan 8.150 nan 0.000 0.425 259 E N 2.093 122.290 120.200 -0.005 0.000 2.383 259 E HA 0.209 4.558 4.350 -0.003 0.000 0.257 259 E C 1.373 178.030 176.600 0.096 0.000 1.079 259 E CA 0.575 56.972 56.400 -0.005 0.000 0.934 259 E CB 1.172 30.806 29.700 -0.109 0.000 0.978 259 E HN 0.734 nan 8.360 nan 0.000 0.462 260 A N 5.569 128.373 122.820 -0.027 0.000 1.902 260 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 260 A C 0.884 178.389 177.584 -0.131 0.000 1.181 260 A CA 1.090 53.068 52.037 -0.098 0.000 0.623 260 A CB -0.178 18.617 19.000 -0.341 0.000 0.818 260 A HN 0.562 nan 8.150 nan 0.000 0.443 261 H N 0.276 119.372 119.070 0.042 0.000 2.680 261 H HA 0.056 4.611 4.556 -0.003 0.000 0.224 261 H C 0.799 176.158 175.328 0.052 0.000 1.866 261 H CA -0.818 55.181 56.048 -0.082 0.000 1.302 261 H CB -0.871 28.884 29.762 -0.013 0.000 1.709 261 H HN 0.872 nan 8.280 nan 0.000 0.537 262 W N 0.993 122.453 121.300 0.266 0.000 2.721 262 W HA -0.077 4.582 4.660 -0.003 0.000 0.245 262 W C 0.239 176.925 176.519 0.278 0.000 1.276 262 W CA -0.122 57.400 57.345 0.295 0.000 1.342 262 W CB -0.366 29.186 29.460 0.152 0.000 1.135 262 W HN 0.260 nan 8.180 nan 0.000 0.654 263 Q N 1.336 121.036 119.800 -0.167 0.000 2.291 263 Q HA -0.130 4.209 4.340 -0.003 0.000 0.206 263 Q C 1.139 177.133 176.000 -0.010 0.000 0.976 263 Q CA 1.664 57.385 55.803 -0.137 0.000 0.875 263 Q CB -0.413 28.089 28.738 -0.393 0.000 0.927 263 Q HN 0.276 nan 8.270 nan 0.000 0.450 264 D N -0.931 119.424 120.400 -0.074 0.000 2.358 264 D HA 0.119 4.757 4.640 -0.003 0.000 0.224 264 D C -0.683 175.223 176.300 -0.657 0.000 1.123 264 D CA 0.250 54.033 54.000 -0.361 0.000 0.833 264 D CB 0.281 40.778 40.800 -0.505 0.000 0.946 264 D HN 0.105 nan 8.370 nan 0.000 0.505 265 F N 0.355 120.369 119.950 0.107 0.000 2.599 265 F HA 0.221 4.746 4.527 -0.003 0.000 0.311 265 F C 0.686 176.546 175.800 0.101 0.000 1.076 265 F CA -1.187 56.873 58.000 0.099 0.000 0.937 265 F CB 1.439 40.507 39.000 0.113 0.000 1.282 265 F HN -0.319 nan 8.300 nan 0.000 0.460 266 S N 0.037 115.882 115.700 0.241 0.000 2.672 266 S HA 0.410 4.878 4.470 -0.003 0.000 0.276 266 S C 0.725 175.387 174.600 0.104 0.000 1.207 266 S CA -0.752 57.527 58.200 0.132 0.000 1.002 266 S CB 1.514 64.762 63.200 0.079 0.000 0.998 266 S HN 0.434 nan 8.310 nan 0.000 0.542 267 V N 2.086 122.008 119.914 0.014 0.000 2.287 267 V HA -0.236 3.883 4.120 -0.003 0.000 0.248 267 V C 2.883 178.956 176.094 -0.035 0.000 1.053 267 V CA 2.471 64.737 62.300 -0.056 0.000 1.027 267 V CB -1.354 30.373 31.823 -0.160 0.000 0.646 267 V HN 1.061 nan 8.190 nan 0.000 0.447 268 E N -0.068 120.127 120.200 -0.009 0.000 2.110 268 E HA -0.312 4.036 4.350 -0.003 0.000 0.193 268 E C 2.062 178.680 176.600 0.031 0.000 0.988 268 E CA 1.674 58.079 56.400 0.008 0.000 0.804 268 E CB -0.403 29.316 29.700 0.033 0.000 0.745 268 E HN 0.684 nan 8.360 nan 0.000 0.458 269 Q N 0.531 120.372 119.800 0.069 0.000 2.079 269 Q HA -0.059 4.280 4.340 -0.003 0.000 0.200 269 Q C 2.388 178.413 176.000 0.042 0.000 0.974 269 Q CA 1.356 57.217 55.803 0.098 0.000 0.840 269 Q CB -0.090 28.780 28.738 0.220 0.000 0.898 269 Q HN 0.401 nan 8.270 nan 0.000 0.430 270 I N 0.484 121.071 120.570 0.027 0.000 2.226 270 I HA -0.294 3.875 4.170 -0.003 0.000 0.245 270 I C 2.097 178.190 176.117 -0.040 0.000 1.100 270 I CA 1.068 62.345 61.300 -0.038 0.000 1.374 270 I CB -0.147 37.843 38.000 -0.016 0.000 1.057 270 I HN 0.214 nan 8.210 nan 0.000 0.413 271 L N -0.113 121.087 121.223 -0.038 0.000 2.056 271 L HA -0.213 4.125 4.340 -0.003 0.000 0.207 271 L C 2.665 179.540 176.870 0.008 0.000 1.078 271 L CA 1.308 56.125 54.840 -0.038 0.000 0.749 271 L CB -0.520 41.484 42.059 -0.091 0.000 0.901 271 L HN 0.298 nan 8.230 nan 0.000 0.433 272 Q N -0.645 119.164 119.800 0.014 0.000 2.096 272 Q HA -0.192 4.146 4.340 -0.003 0.000 0.204 272 Q C 2.404 178.408 176.000 0.007 0.000 0.982 272 Q CA 1.869 57.683 55.803 0.019 0.000 0.850 272 Q CB -0.163 28.591 28.738 0.025 0.000 0.901 272 Q HN 0.407 nan 8.270 nan 0.000 0.422 273 S N 0.681 116.377 115.700 -0.006 0.000 2.368 273 S HA -0.142 4.326 4.470 -0.003 0.000 0.225 273 S C 2.063 176.666 174.600 0.004 0.000 1.030 273 S CA 0.955 59.145 58.200 -0.018 0.000 0.999 273 S CB -0.259 62.898 63.200 -0.070 0.000 0.844 273 S HN 0.499 nan 8.310 nan 0.000 0.459 274 A N 1.099 123.926 122.820 0.012 0.000 1.933 274 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 274 A C 2.318 179.960 177.584 0.096 0.000 1.175 274 A CA 1.481 53.554 52.037 0.061 0.000 0.628 274 A CB -0.858 18.169 19.000 0.046 0.000 0.814 274 A HN 0.346 nan 8.150 nan 0.000 0.444 275 V N 0.118 120.051 119.914 0.031 0.000 2.295 275 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 275 V C 2.449 178.570 176.094 0.044 0.000 1.049 275 V CA 2.380 64.674 62.300 -0.011 0.000 1.024 275 V CB -0.686 31.090 31.823 -0.078 0.000 0.648 275 V HN 0.549 nan 8.190 nan 0.000 0.447 276 K N 0.326 120.743 120.400 0.028 0.000 2.103 276 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 276 K C 1.510 178.142 176.600 0.052 0.000 1.048 276 K CA 1.474 57.778 56.287 0.029 0.000 0.930 276 K CB -0.220 32.288 32.500 0.013 0.000 0.716 276 K HN 0.427 nan 8.250 nan 0.000 0.444 277 N N -0.164 118.576 118.700 0.066 0.000 2.314 277 N HA -0.066 4.672 4.740 -0.003 0.000 0.200 277 N C -0.537 175.030 175.510 0.096 0.000 1.135 277 N CA 0.009 53.093 53.050 0.057 0.000 0.835 277 N CB 0.136 38.639 38.487 0.026 0.000 0.989 277 N HN 0.292 nan 8.380 nan 0.000 0.478 278 W N 2.467 123.736 121.300 -0.052 0.000 2.322 278 W HA 0.048 4.706 4.660 -0.003 0.000 0.328 278 W C -0.633 175.858 176.519 -0.046 0.000 1.395 278 W CA 0.107 57.420 57.345 -0.053 0.000 1.267 278 W CB 0.405 29.820 29.460 -0.075 0.000 1.259 278 W HN -0.171 nan 8.180 nan 0.000 0.560 279 R N 7.121 127.179 120.500 -0.736 0.000 2.467 279 R HA 0.037 4.376 4.340 -0.003 0.000 0.299 279 R C 0.834 176.565 176.300 -0.949 0.000 1.120 279 R CA -0.661 55.065 56.100 -0.623 0.000 0.940 279 R CB 1.451 31.546 30.300 -0.342 0.000 1.161 279 R HN 0.534 nan 8.270 nan 0.000 0.506 280 L N 3.077 123.781 121.223 -0.864 0.000 2.079 280 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 280 L C 2.212 178.888 176.870 -0.323 0.000 1.081 280 L CA 2.504 57.003 54.840 -0.569 0.000 0.752 280 L CB -0.377 41.619 42.059 -0.105 0.000 0.896 280 L HN 0.687 nan 8.230 nan 0.000 0.433 281 T N -3.289 111.122 114.554 -0.238 0.000 2.977 281 T HA -0.061 4.287 4.350 -0.003 0.000 0.271 281 T C 1.701 176.304 174.700 -0.162 0.000 1.105 281 T CA 0.828 62.838 62.100 -0.150 0.000 1.116 281 T CB -0.726 68.079 68.868 -0.106 0.000 0.878 281 T HN 0.388 nan 8.240 nan 0.000 0.509 282 A N 0.879 123.558 122.820 -0.235 0.000 2.208 282 A HA 0.458 4.776 4.320 -0.003 0.000 0.209 282 A C 1.044 178.517 177.584 -0.186 0.000 1.161 282 A CA -0.168 51.750 52.037 -0.197 0.000 0.782 282 A CB -0.295 18.576 19.000 -0.215 0.000 0.816 282 A HN 0.434 nan 8.150 nan 0.000 0.477 283 V N 3.503 123.289 119.914 -0.213 0.000 2.479 283 V HA 0.148 4.266 4.120 -0.003 0.000 0.281 283 V C -1.675 174.374 176.094 -0.074 0.000 1.031 283 V CA -1.213 61.011 62.300 -0.127 0.000 1.038 283 V CB 0.572 32.351 31.823 -0.073 0.000 0.981 283 V HN 0.393 nan 8.190 nan 0.000 0.478 284 P HA 0.267 nan 4.420 nan 0.000 0.276 284 P C 0.247 177.519 177.300 -0.046 0.000 1.261 284 P CA -0.444 62.609 63.100 -0.079 0.000 0.800 284 P CB 1.431 33.056 31.700 -0.126 0.000 1.066 285 E N -0.661 119.519 120.200 -0.033 0.000 2.371 285 E HA 0.039 4.387 4.350 -0.003 0.000 0.194 285 E C 0.401 176.999 176.600 -0.004 0.000 1.012 285 E CA 0.448 56.850 56.400 0.004 0.000 0.860 285 E CB 0.183 29.888 29.700 0.008 0.000 0.811 285 E HN 0.522 nan 8.360 nan 0.000 0.502 286 S N -0.730 114.932 115.700 -0.063 0.000 2.565 286 S HA 0.791 5.260 4.470 -0.003 0.000 0.269 286 S C -1.083 173.384 174.600 -0.221 0.000 1.153 286 S CA -0.758 57.394 58.200 -0.081 0.000 0.835 286 S CB 2.255 65.442 63.200 -0.023 0.000 1.122 286 S HN 0.058 nan 8.310 nan 0.000 0.462 287 A N 1.067 123.704 122.820 -0.304 0.000 2.604 287 A HA 0.760 5.079 4.320 -0.003 0.000 0.295 287 A C -1.437 176.074 177.584 -0.121 0.000 1.067 287 A CA -0.802 50.971 52.037 -0.440 0.000 0.683 287 A CB 0.951 19.216 19.000 -1.225 0.000 1.281 287 A HN 0.883 nan 8.150 nan 0.000 0.407 288 I N 2.049 122.614 120.570 -0.008 0.000 2.315 288 I HA 0.419 4.587 4.170 -0.003 0.000 0.291 288 I C 0.419 176.673 176.117 0.227 0.000 1.006 288 I CA -0.834 60.539 61.300 0.122 0.000 1.265 288 I CB 1.701 39.742 38.000 0.069 0.000 1.387 288 I HN 0.580 nan 8.210 nan 0.000 0.475 289 V N 3.349 123.438 119.914 0.291 0.000 2.834 289 V HA 0.424 4.542 4.120 -0.003 0.000 0.301 289 V C -0.002 176.178 176.094 0.144 0.000 1.066 289 V CA -0.773 61.677 62.300 0.250 0.000 1.052 289 V CB 1.144 33.078 31.823 0.185 0.000 1.021 289 V HN 0.886 nan 8.190 nan 0.000 0.480 290 N N 2.558 121.335 118.700 0.127 0.000 2.467 290 N HA 0.177 4.915 4.740 -0.003 0.000 0.262 290 N C 1.187 176.673 175.510 -0.039 0.000 1.234 290 N CA 0.057 53.133 53.050 0.042 0.000 0.952 290 N CB 0.812 39.308 38.487 0.016 0.000 1.158 290 N HN 0.919 nan 8.380 nan 0.000 0.463 291 S N -0.302 115.361 115.700 -0.062 0.000 2.407 291 S HA -0.276 4.192 4.470 -0.003 0.000 0.235 291 S C 1.441 175.935 174.600 -0.176 0.000 1.036 291 S CA 1.670 59.820 58.200 -0.082 0.000 1.013 291 S CB -1.400 61.762 63.200 -0.062 0.000 0.820 291 S HN 0.703 nan 8.310 nan 0.000 0.476 292 T N 1.176 115.516 114.554 -0.356 0.000 2.929 292 T HA 0.053 4.402 4.350 -0.003 0.000 0.271 292 T C 0.548 174.853 174.700 -0.658 0.000 1.085 292 T CA 1.106 62.866 62.100 -0.567 0.000 1.125 292 T CB -0.499 67.871 68.868 -0.830 0.000 0.874 292 T HN 0.641 nan 8.240 nan 0.000 0.494 293 F N 0.813 120.674 119.950 -0.148 0.000 2.684 293 F HA 0.488 5.013 4.527 -0.003 0.000 0.298 293 F C 0.798 176.562 175.800 -0.060 0.000 1.120 293 F CA -0.660 57.251 58.000 -0.147 0.000 1.332 293 F CB 0.577 39.328 39.000 -0.416 0.000 0.986 293 F HN -0.056 nan 8.300 nan 0.000 0.524 294 S N -0.373 115.357 115.700 0.049 0.000 2.541 294 S HA 0.423 4.892 4.470 -0.003 0.000 0.271 294 S C -0.036 174.578 174.600 0.024 0.000 1.133 294 S CA -0.662 57.572 58.200 0.056 0.000 0.876 294 S CB 1.147 64.382 63.200 0.058 0.000 1.105 294 S HN 0.130 nan 8.310 nan 0.000 0.470 295 N N 1.517 120.238 118.700 0.034 0.000 2.612 295 N HA 0.253 4.991 4.740 -0.003 0.000 0.224 295 N C 0.868 176.392 175.510 0.023 0.000 1.051 295 N CA 0.475 53.539 53.050 0.024 0.000 0.889 295 N CB -0.368 38.139 38.487 0.033 0.000 1.449 295 N HN 0.636 nan 8.380 nan 0.000 0.442 296 A N 1.033 123.871 122.820 0.031 0.000 2.372 296 A HA 0.463 4.781 4.320 -0.003 0.000 0.271 296 A C 1.409 179.008 177.584 0.026 0.000 1.470 296 A CA 0.758 52.812 52.037 0.028 0.000 0.827 296 A CB 0.015 19.033 19.000 0.030 0.000 1.405 296 A HN 0.307 nan 8.150 nan 0.000 0.536 297 S N -2.838 112.877 115.700 0.025 0.000 3.526 297 S HA 0.388 4.856 4.470 -0.003 0.000 0.222 297 S C 0.531 175.148 174.600 0.028 0.000 1.001 297 S CA 0.602 58.817 58.200 0.025 0.000 0.831 297 S CB -0.770 62.442 63.200 0.019 0.000 0.941 297 S HN 1.890 nan 8.310 nan 0.000 0.585 298 C N 0.000 119.315 119.300 0.025 0.000 2.653 298 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 298 C CA 0.000 59.034 59.018 0.026 0.000 1.963 298 C CB 0.000 27.760 27.740 0.033 0.000 2.134 298 C HN 0.000 nan 8.230 nan 0.000 0.568