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 3glc_1_E DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.908 174.900 0.013 0.000 0.946 10 G CA 0.000 45.114 45.100 0.023 0.000 0.502 11 K N 0.546 120.969 120.400 0.038 0.000 2.207 11 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 11 K C -1.661 174.942 176.600 0.005 0.000 0.941 11 K CA -0.893 55.384 56.287 -0.016 0.000 0.825 11 K CB 2.362 34.871 32.500 0.016 0.000 1.119 11 K HN 0.068 nan 8.250 nan 0.000 0.430 12 D N 2.142 122.465 120.400 -0.128 0.000 2.454 12 D HA 0.221 4.861 4.640 -0.000 0.000 0.247 12 D C -0.449 175.769 176.300 -0.136 0.000 1.129 12 D CA -0.471 53.502 54.000 -0.046 0.000 0.877 12 D CB 0.379 41.162 40.800 -0.028 0.000 1.082 12 D HN 0.349 nan 8.370 nan 0.000 0.537 13 F N 2.245 122.196 119.950 0.002 0.000 2.789 13 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 13 F C 1.136 176.938 175.800 0.003 0.000 1.132 13 F CA -0.269 57.732 58.000 0.002 0.000 1.404 13 F CB 0.133 39.134 39.000 0.001 0.000 1.114 13 F HN 0.215 nan 8.300 nan 0.000 0.584 14 R N 0.246 120.835 120.500 0.150 0.000 3.264 14 R HA -0.190 4.150 4.340 -0.000 0.000 0.251 14 R C 1.047 177.401 176.300 0.090 0.000 0.971 14 R CA 0.767 56.919 56.100 0.088 0.000 0.658 14 R CB -2.780 27.549 30.300 0.049 0.000 1.095 14 R HN 0.441 nan 8.270 nan 0.000 0.443 15 T N -2.612 112.001 114.554 0.098 0.000 3.072 15 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 15 T C 1.267 175.993 174.700 0.043 0.000 1.127 15 T CA 1.131 63.272 62.100 0.069 0.000 1.107 15 T CB -0.046 68.850 68.868 0.046 0.000 0.910 15 T HN 0.478 nan 8.240 nan 0.000 0.513 16 D N 0.277 120.701 120.400 0.040 0.000 2.355 16 D HA -0.016 4.623 4.640 -0.000 0.000 0.218 16 D C 0.866 177.182 176.300 0.027 0.000 1.004 16 D CA 0.186 54.203 54.000 0.029 0.000 0.880 16 D CB -0.195 40.620 40.800 0.026 0.000 0.911 16 D HN 0.547 nan 8.370 nan 0.000 0.528 17 Q N 1.030 120.849 119.800 0.033 0.000 2.394 17 Q HA 0.365 4.705 4.340 -0.000 0.000 0.261 17 Q C -2.693 173.327 176.000 0.032 0.000 1.023 17 Q CA -1.883 53.938 55.803 0.029 0.000 0.720 17 Q CB 1.893 30.647 28.738 0.028 0.000 1.241 17 Q HN -0.069 nan 8.270 nan 0.000 0.483 18 P HA 0.008 nan 4.420 nan 0.000 0.275 18 P C -0.957 176.361 177.300 0.030 0.000 1.227 18 P CA -0.330 62.788 63.100 0.029 0.000 0.781 18 P CB 0.652 32.365 31.700 0.023 0.000 0.906 19 Q N 2.035 121.855 119.800 0.033 0.000 2.349 19 Q HA 0.040 4.380 4.340 -0.000 0.000 0.287 19 Q C -0.476 175.542 176.000 0.030 0.000 1.044 19 Q CA 0.487 56.309 55.803 0.033 0.000 0.918 19 Q CB 0.374 29.133 28.738 0.035 0.000 1.242 19 Q HN 0.294 nan 8.270 nan 0.000 0.405 20 K N 3.415 123.834 120.400 0.031 0.000 2.443 20 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 20 K C -1.207 175.415 176.600 0.037 0.000 0.933 20 K CA -0.853 55.452 56.287 0.031 0.000 0.792 20 K CB 1.078 33.595 32.500 0.028 0.000 1.185 20 K HN 0.653 nan 8.250 nan 0.000 0.425 21 N N 3.040 121.763 118.700 0.038 0.000 2.492 21 N HA 0.127 4.867 4.740 -0.000 0.000 0.262 21 N C -0.366 175.174 175.510 0.051 0.000 1.202 21 N CA 0.186 53.264 53.050 0.047 0.000 0.926 21 N CB 0.481 38.995 38.487 0.046 0.000 1.078 21 N HN 0.459 nan 8.380 nan 0.000 0.454 22 I N 3.435 124.043 120.570 0.064 0.000 2.312 22 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 22 I C -1.616 174.552 176.117 0.085 0.000 1.031 22 I CA -1.700 59.641 61.300 0.068 0.000 1.293 22 I CB 0.626 38.671 38.000 0.074 0.000 1.403 22 I HN 0.288 nan 8.210 nan 0.000 0.484 23 P HA 0.080 nan 4.420 nan 0.000 0.268 23 P C -0.864 176.515 177.300 0.131 0.000 1.205 23 P CA -0.169 62.982 63.100 0.084 0.000 0.771 23 P CB 0.376 32.100 31.700 0.041 0.000 0.858 24 F N 2.095 122.028 119.950 -0.028 0.000 2.405 24 F HA 0.284 4.811 4.527 -0.001 0.000 0.355 24 F C 1.342 177.111 175.800 -0.051 0.000 1.121 24 F CA -0.156 57.816 58.000 -0.047 0.000 1.112 24 F CB 1.124 40.086 39.000 -0.064 0.000 1.126 24 F HN 0.378 nan 8.300 nan 0.000 0.481 25 T N 3.037 117.316 114.554 -0.458 0.000 3.014 25 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 25 T C 0.606 175.079 174.700 -0.378 0.000 1.060 25 T CA -0.176 61.740 62.100 -0.306 0.000 1.040 25 T CB -0.245 68.497 68.868 -0.210 0.000 0.971 25 T HN 0.366 nan 8.240 nan 0.000 0.497 26 L N 3.365 124.193 121.223 -0.659 0.000 2.700 26 L HA 0.159 4.499 4.340 -0.000 0.000 0.276 26 L C 0.596 177.288 176.870 -0.296 0.000 1.200 26 L CA -0.030 54.509 54.840 -0.502 0.000 0.951 26 L CB -0.367 41.336 42.059 -0.593 0.000 1.226 26 L HN 0.266 nan 8.230 nan 0.000 0.489 27 K N 5.181 125.425 120.400 -0.260 0.000 2.438 27 K HA -0.000 4.320 4.320 -0.000 0.000 0.270 27 K C 1.164 177.681 176.600 -0.139 0.000 1.095 27 K CA 1.006 57.183 56.287 -0.182 0.000 1.174 27 K CB -0.330 32.058 32.500 -0.187 0.000 0.830 27 K HN 1.041 nan 8.250 nan 0.000 0.487 28 G N 2.962 111.711 108.800 -0.085 0.000 2.168 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G C 0.410 175.300 174.900 -0.017 0.000 0.977 28 G CA 0.315 45.383 45.100 -0.053 0.000 0.659 28 G HN 0.689 nan 8.290 nan 0.000 0.533 29 C N 0.492 119.805 119.300 0.022 0.000 2.976 29 C HA 0.591 5.051 4.460 -0.000 0.000 0.274 29 C C 2.294 177.420 174.990 0.227 0.000 1.487 29 C CA 0.048 59.134 59.018 0.113 0.000 1.789 29 C CB -0.222 27.634 27.740 0.193 0.000 2.771 29 C HN 0.750 nan 8.230 nan 0.000 0.551 30 G N 0.560 109.456 108.800 0.160 0.000 2.848 30 G HA2 0.296 4.256 3.960 -0.000 0.000 0.208 30 G HA3 0.296 4.256 3.960 -0.000 0.000 0.208 30 G C 0.889 175.830 174.900 0.068 0.000 1.152 30 G CA 0.962 46.163 45.100 0.168 0.000 0.789 30 G HN 0.639 nan 8.290 nan 0.000 0.531 31 A N 0.201 123.039 122.820 0.030 0.000 2.812 31 A HA 0.693 5.013 4.320 -0.000 0.000 0.294 31 A C 0.004 177.576 177.584 -0.019 0.000 1.014 31 A CA -0.419 51.619 52.037 0.002 0.000 1.024 31 A CB 0.105 19.108 19.000 0.005 0.000 1.162 31 A HN 0.196 nan 8.150 nan 0.000 0.511 32 L N -0.712 120.480 121.223 -0.052 0.000 2.313 32 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 32 L C 0.053 176.869 176.870 -0.089 0.000 1.010 32 L CA -1.114 53.686 54.840 -0.067 0.000 0.814 32 L CB 1.282 43.293 42.059 -0.080 0.000 1.304 32 L HN 0.321 nan 8.230 nan 0.000 0.441 33 D N -0.485 119.885 120.400 -0.049 0.000 2.361 33 D HA -0.064 4.575 4.640 -0.000 0.000 0.239 33 D C 0.581 176.874 176.300 -0.011 0.000 1.200 33 D CA 0.174 54.172 54.000 -0.004 0.000 0.915 33 D CB 0.862 41.679 40.800 0.028 0.000 1.170 33 D HN 0.422 nan 8.370 nan 0.000 0.444 34 W N 2.302 123.531 121.300 -0.119 0.000 2.317 34 W HA -0.161 4.498 4.660 -0.001 0.000 0.318 34 W C 2.156 178.600 176.519 -0.124 0.000 1.227 34 W CA 2.168 59.430 57.345 -0.138 0.000 1.269 34 W CB -0.619 28.786 29.460 -0.092 0.000 1.155 34 W HN 0.584 nan 8.180 nan 0.000 0.484 35 G N 0.186 109.186 108.800 0.335 0.000 2.491 35 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.218 35 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.218 35 G C 1.462 176.356 174.900 -0.010 0.000 1.180 35 G CA 1.324 46.559 45.100 0.223 0.000 0.774 35 G HN 0.384 nan 8.290 nan 0.000 0.562 36 M N 0.067 119.643 119.600 -0.040 0.000 2.117 36 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 36 M C 2.791 178.992 176.300 -0.166 0.000 1.065 36 M CA 1.680 56.935 55.300 -0.076 0.000 1.114 36 M CB -0.133 32.435 32.600 -0.053 0.000 1.361 36 M HN 0.292 nan 8.290 nan 0.000 0.408 37 Q N -1.228 118.366 119.800 -0.344 0.000 2.226 37 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 37 Q C 2.142 177.851 176.000 -0.485 0.000 0.975 37 Q CA 1.681 57.131 55.803 -0.589 0.000 0.866 37 Q CB -0.229 27.764 28.738 -1.243 0.000 0.915 37 Q HN 0.582 nan 8.270 nan 0.000 0.440 38 S N 0.609 115.968 115.700 -0.568 0.000 2.387 38 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 38 S C 1.859 176.349 174.600 -0.184 0.000 1.026 38 S CA 0.680 58.565 58.200 -0.526 0.000 0.972 38 S CB 0.089 62.839 63.200 -0.751 0.000 0.814 38 S HN 0.269 nan 8.310 nan 0.000 0.477 39 R N 0.266 120.701 120.500 -0.108 0.000 2.092 39 R HA 0.094 4.433 4.340 -0.000 0.000 0.231 39 R C 2.313 178.627 176.300 0.022 0.000 1.119 39 R CA 1.436 57.519 56.100 -0.028 0.000 0.970 39 R CB -0.490 29.803 30.300 -0.012 0.000 0.864 39 R HN 0.413 nan 8.270 nan 0.000 0.440 40 L N 0.143 121.405 121.223 0.065 0.000 2.141 40 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 40 L C 2.052 179.079 176.870 0.262 0.000 1.094 40 L CA 0.995 55.961 54.840 0.210 0.000 0.763 40 L CB -0.173 42.039 42.059 0.254 0.000 0.908 40 L HN 0.108 nan 8.230 nan 0.000 0.437 41 S N -0.770 115.037 115.700 0.179 0.000 2.522 41 S HA -0.014 4.455 4.470 -0.000 0.000 0.227 41 S C 1.928 176.572 174.600 0.073 0.000 0.986 41 S CA 0.517 58.810 58.200 0.155 0.000 0.929 41 S CB -0.081 63.196 63.200 0.129 0.000 0.769 41 S HN 0.363 nan 8.310 nan 0.000 0.529 42 R N 0.410 120.931 120.500 0.034 0.000 2.153 42 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 42 R C 1.733 178.014 176.300 -0.031 0.000 1.072 42 R CA 0.810 56.911 56.100 0.002 0.000 0.990 42 R CB -0.194 30.100 30.300 -0.009 0.000 0.889 42 R HN 0.416 nan 8.270 nan 0.000 0.452 43 I N -0.539 119.997 120.570 -0.056 0.000 2.385 43 I HA -0.061 4.109 4.170 -0.000 0.000 0.244 43 I C 0.149 176.049 176.117 -0.361 0.000 1.089 43 I CA 0.643 61.794 61.300 -0.249 0.000 1.410 43 I CB 0.146 37.923 38.000 -0.371 0.000 1.117 43 I HN -0.109 nan 8.210 nan 0.000 0.429 44 F N 2.169 122.128 119.950 0.015 0.000 2.385 44 F HA 0.246 4.773 4.527 0.000 0.000 0.360 44 F C 0.660 176.466 175.800 0.009 0.000 1.122 44 F CA -0.859 57.148 58.000 0.011 0.000 1.090 44 F CB 0.073 39.059 39.000 -0.023 0.000 1.150 44 F HN -0.000 nan 8.300 nan 0.000 0.472 45 N N 5.596 124.398 118.700 0.170 0.000 2.411 45 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 45 N C -1.863 173.690 175.510 0.072 0.000 1.248 45 N CA -0.906 52.197 53.050 0.089 0.000 0.885 45 N CB 1.292 39.806 38.487 0.045 0.000 1.062 45 N HN 0.231 nan 8.380 nan 0.000 0.471 46 P HA -0.094 nan 4.420 nan 0.000 0.218 46 P C 1.001 178.287 177.300 -0.023 0.000 1.149 46 P CA 1.188 64.279 63.100 -0.016 0.000 0.817 46 P CB 0.331 32.033 31.700 0.003 0.000 0.785 47 K N -0.493 119.909 120.400 0.003 0.000 2.025 47 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 47 K C 2.006 178.615 176.600 0.015 0.000 1.049 47 K CA 2.234 58.526 56.287 0.007 0.000 0.933 47 K CB -1.639 30.872 32.500 0.018 0.000 0.714 47 K HN 0.320 nan 8.250 nan 0.000 0.438 48 T N -3.293 111.289 114.554 0.047 0.000 3.037 48 T HA 0.209 4.558 4.350 -0.000 0.000 0.251 48 T C 1.407 176.128 174.700 0.035 0.000 1.079 48 T CA 0.765 62.904 62.100 0.066 0.000 1.067 48 T CB 0.269 69.239 68.868 0.169 0.000 0.948 48 T HN 0.350 nan 8.240 nan 0.000 0.496 49 G N 1.398 110.219 108.800 0.035 0.000 2.153 49 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.252 49 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.252 49 G C -0.105 174.860 174.900 0.109 0.000 0.994 49 G CA 0.586 45.689 45.100 0.005 0.000 0.698 49 G HN 0.732 nan 8.290 nan 0.000 0.521 50 K N -0.992 119.515 120.400 0.180 0.000 2.400 50 K HA 0.795 5.114 4.320 -0.000 0.000 0.246 50 K C -0.588 176.115 176.600 0.171 0.000 0.995 50 K CA -0.513 55.865 56.287 0.153 0.000 0.840 50 K CB 2.216 34.657 32.500 -0.098 0.000 1.293 50 K HN 0.084 nan 8.250 nan 0.000 0.445 51 T N 0.277 114.835 114.554 0.006 0.000 2.933 51 T HA 0.416 4.766 4.350 -0.000 0.000 0.305 51 T C -1.643 172.992 174.700 -0.109 0.000 1.092 51 T CA -0.620 61.429 62.100 -0.085 0.000 1.008 51 T CB 1.213 69.840 68.868 -0.401 0.000 1.102 51 T HN 0.191 nan 8.240 nan 0.000 0.469 52 V N 5.953 125.860 119.914 -0.011 0.000 2.347 52 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 52 V C 0.055 176.162 176.094 0.022 0.000 1.021 52 V CA -0.672 61.630 62.300 0.003 0.000 0.847 52 V CB 1.178 33.041 31.823 0.065 0.000 0.990 52 V HN 0.902 nan 8.190 nan 0.000 0.444 53 M N 5.848 125.454 119.600 0.010 0.000 2.311 53 M HA 0.629 5.109 4.480 -0.000 0.000 0.325 53 M C -1.576 174.787 176.300 0.105 0.000 1.061 53 M CA -0.932 54.384 55.300 0.027 0.000 0.957 53 M CB 1.771 34.352 32.600 -0.030 0.000 1.646 53 M HN 0.579 nan 8.290 nan 0.000 0.434 54 L N 5.278 126.611 121.223 0.182 0.000 2.262 54 L HA 0.730 5.069 4.340 -0.000 0.000 0.288 54 L C -0.894 176.223 176.870 0.411 0.000 1.035 54 L CA 0.041 55.070 54.840 0.315 0.000 0.820 54 L CB 0.907 43.194 42.059 0.379 0.000 1.204 54 L HN 0.768 nan 8.230 nan 0.000 0.424 55 A N 5.187 128.252 122.820 0.407 0.000 2.301 55 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 55 A C -0.535 177.464 177.584 0.693 0.000 1.182 55 A CA -0.399 51.850 52.037 0.354 0.000 0.826 55 A CB 0.045 19.182 19.000 0.228 0.000 1.134 55 A HN 0.847 nan 8.150 nan 0.000 0.501 56 F N 0.814 120.975 119.950 0.352 0.000 2.481 56 F HA 0.269 4.796 4.527 -0.000 0.000 0.386 56 F C 0.199 176.186 175.800 0.312 0.000 1.454 56 F CA -0.783 57.440 58.000 0.372 0.000 1.092 56 F CB 0.282 39.358 39.000 0.127 0.000 1.346 56 F HN 0.407 nan 8.300 nan 0.000 0.511 57 D N -0.855 119.645 120.400 0.167 0.000 2.339 57 D HA -0.086 4.553 4.640 -0.000 0.000 0.217 57 D C 1.329 177.826 176.300 0.328 0.000 1.050 57 D CA 0.265 54.349 54.000 0.140 0.000 0.856 57 D CB -0.784 40.039 40.800 0.040 0.000 0.922 57 D HN 0.563 nan 8.370 nan 0.000 0.518 58 H N 1.104 120.308 119.070 0.222 0.000 2.437 58 H HA -0.118 4.437 4.556 -0.000 0.000 0.296 58 H C 2.136 177.408 175.328 -0.093 0.000 1.121 58 H CA 1.364 57.479 56.048 0.111 0.000 1.255 58 H CB -0.325 29.497 29.762 0.101 0.000 1.366 58 H HN 0.370 nan 8.280 nan 0.000 0.512 59 G N 1.224 110.107 108.800 0.138 0.000 2.501 59 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 59 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 59 G C 1.513 176.441 174.900 0.047 0.000 1.114 59 G CA 0.802 45.924 45.100 0.037 0.000 0.757 59 G HN 0.672 nan 8.290 nan 0.000 0.559 60 Y N 0.731 121.101 120.300 0.116 0.000 2.333 60 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 60 Y C 1.803 177.856 175.900 0.255 0.000 1.144 60 Y CA 1.094 59.295 58.100 0.169 0.000 1.228 60 Y CB -0.509 38.055 38.460 0.173 0.000 0.985 60 Y HN 0.304 nan 8.280 nan 0.000 0.542 61 F N -1.689 118.000 119.950 -0.436 0.000 2.856 61 F HA 0.442 4.969 4.527 -0.000 0.000 0.338 61 F C 1.206 176.917 175.800 -0.149 0.000 1.100 61 F CA -0.449 57.384 58.000 -0.278 0.000 1.150 61 F CB -0.068 38.688 39.000 -0.407 0.000 1.101 61 F HN -0.046 nan 8.300 nan 0.000 0.548 62 Q N 1.483 120.889 119.800 -0.657 0.000 2.280 62 Q HA 0.396 4.735 4.340 -0.000 0.000 0.228 62 Q C 1.252 177.121 176.000 -0.218 0.000 0.857 62 Q CA 0.232 55.727 55.803 -0.513 0.000 0.939 62 Q CB 1.214 29.561 28.738 -0.652 0.000 1.114 62 Q HN 0.586 nan 8.270 nan 0.000 0.514 63 G N 2.363 111.082 108.800 -0.135 0.000 2.601 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 63 G C -2.546 172.319 174.900 -0.059 0.000 1.294 63 G CA -0.730 44.332 45.100 -0.063 0.000 0.912 63 G HN 0.136 nan 8.290 nan 0.000 0.574 64 P HA 0.390 nan 4.420 nan 0.000 0.268 64 P C 0.097 177.368 177.300 -0.048 0.000 1.541 64 P CA 0.363 63.440 63.100 -0.039 0.000 1.093 64 P CB 0.876 32.559 31.700 -0.027 0.000 1.551 65 T N 2.260 116.779 114.554 -0.060 0.000 2.899 65 T HA 0.214 4.564 4.350 -0.000 0.000 0.284 65 T C 0.133 174.811 174.700 -0.036 0.000 1.004 65 T CA -0.208 61.862 62.100 -0.049 0.000 1.043 65 T CB 0.112 68.950 68.868 -0.051 0.000 1.013 65 T HN 0.155 nan 8.240 nan 0.000 0.518 66 T N 3.165 117.721 114.554 0.003 0.000 2.831 66 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 66 T C 1.423 176.169 174.700 0.076 0.000 0.981 66 T CA 0.962 63.079 62.100 0.028 0.000 1.174 66 T CB -0.115 68.779 68.868 0.042 0.000 0.929 66 T HN 1.083 nan 8.240 nan 0.000 0.532 67 G N 2.824 111.640 108.800 0.027 0.000 2.254 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.225 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.225 67 G C 0.560 175.318 174.900 -0.237 0.000 1.003 67 G CA -0.045 45.074 45.100 0.032 0.000 0.622 67 G HN 0.657 nan 8.290 nan 0.000 0.507 68 L N 0.663 121.719 121.223 -0.277 0.000 2.910 68 L HA 0.363 4.703 4.340 -0.000 0.000 0.252 68 L C 1.862 178.646 176.870 -0.143 0.000 1.195 68 L CA 0.102 54.757 54.840 -0.307 0.000 1.003 68 L CB 0.512 42.358 42.059 -0.354 0.000 1.328 68 L HN 0.124 nan 8.230 nan 0.000 0.540 69 E N 0.746 120.886 120.200 -0.101 0.000 2.118 69 E HA -0.080 4.269 4.350 -0.000 0.000 0.195 69 E C 0.477 177.044 176.600 -0.055 0.000 0.992 69 E CA 1.038 57.401 56.400 -0.061 0.000 0.804 69 E CB 0.118 29.791 29.700 -0.045 0.000 0.741 69 E HN 0.121 nan 8.360 nan 0.000 0.458 70 R N 0.671 121.126 120.500 -0.075 0.000 2.547 70 R HA 0.202 4.541 4.340 -0.000 0.000 0.280 70 R C 0.363 176.604 176.300 -0.099 0.000 1.630 70 R CA -0.197 55.863 56.100 -0.066 0.000 1.470 70 R CB 0.470 30.736 30.300 -0.057 0.000 1.178 70 R HN 0.090 nan 8.270 nan 0.000 0.591 71 I N 1.279 121.797 120.570 -0.087 0.000 2.264 71 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 71 I C 1.857 177.895 176.117 -0.131 0.000 1.111 71 I CA 1.648 62.874 61.300 -0.123 0.000 1.382 71 I CB -0.533 37.467 38.000 0.001 0.000 1.060 71 I HN 0.441 nan 8.210 nan 0.000 0.418 72 D N 0.714 121.077 120.400 -0.062 0.000 2.264 72 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 72 D C 1.992 178.235 176.300 -0.095 0.000 0.966 72 D CA 1.220 55.190 54.000 -0.049 0.000 0.864 72 D CB -0.239 40.556 40.800 -0.008 0.000 0.933 72 D HN 0.408 nan 8.370 nan 0.000 0.499 73 I N -0.527 119.979 120.570 -0.107 0.000 3.194 73 I HA 0.005 4.175 4.170 -0.000 0.000 0.271 73 I C 2.000 178.033 176.117 -0.139 0.000 1.150 73 I CA 0.118 61.356 61.300 -0.104 0.000 1.440 73 I CB -0.011 37.946 38.000 -0.071 0.000 1.276 73 I HN -0.133 nan 8.210 nan 0.000 0.457 74 N N 0.648 119.256 118.700 -0.152 0.000 2.290 74 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 74 N C 1.613 176.996 175.510 -0.211 0.000 1.016 74 N CA 1.166 54.127 53.050 -0.149 0.000 0.871 74 N CB 0.353 38.762 38.487 -0.130 0.000 0.987 74 N HN 0.088 nan 8.380 nan 0.000 0.431 75 I N -0.061 120.313 120.570 -0.327 0.000 3.081 75 I HA 0.207 4.377 4.170 -0.000 0.000 0.274 75 I C 2.083 177.693 176.117 -0.844 0.000 1.178 75 I CA 0.413 61.422 61.300 -0.485 0.000 1.460 75 I CB -1.480 36.166 38.000 -0.590 0.000 1.137 75 I HN 0.026 nan 8.210 nan 0.000 0.443 76 A N 2.294 124.586 122.820 -0.880 0.000 1.958 76 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 76 A C -0.156 176.946 177.584 -0.803 0.000 1.178 76 A CA 1.962 53.279 52.037 -1.200 0.000 0.642 76 A CB -2.028 16.686 19.000 -0.477 0.000 0.816 76 A HN 0.295 nan 8.150 nan 0.000 0.453 77 P HA 0.002 nan 4.420 nan 0.000 0.233 77 P C 1.007 178.238 177.300 -0.115 0.000 1.167 77 P CA 0.565 63.547 63.100 -0.197 0.000 0.770 77 P CB -0.022 31.616 31.700 -0.104 0.000 0.837 78 L N -3.200 117.890 121.223 -0.221 0.000 2.375 78 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 78 L C 1.883 178.813 176.870 0.100 0.000 1.108 78 L CA 0.417 55.261 54.840 0.006 0.000 0.830 78 L CB -0.781 41.270 42.059 -0.014 0.000 0.959 78 L HN -0.097 nan 8.230 nan 0.000 0.457 79 F N 1.697 121.647 119.950 -0.001 0.000 2.063 79 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 79 F C 2.651 178.438 175.800 -0.021 0.000 1.109 79 F CA 1.662 59.663 58.000 0.003 0.000 1.212 79 F CB -1.165 37.831 39.000 -0.008 0.000 0.973 79 F HN 0.321 nan 8.300 nan 0.000 0.480 80 E N -0.653 119.592 120.200 0.074 0.000 2.331 80 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 80 E C 1.410 177.892 176.600 -0.198 0.000 1.008 80 E CA 1.720 58.053 56.400 -0.112 0.000 0.843 80 E CB -0.673 28.881 29.700 -0.243 0.000 0.761 80 E HN 0.527 nan 8.360 nan 0.000 0.507 81 H N 0.267 119.400 119.070 0.105 0.000 2.553 81 H HA 0.383 4.939 4.556 -0.000 0.000 0.265 81 H C 0.615 176.005 175.328 0.104 0.000 0.964 81 H CA 0.539 56.641 56.048 0.091 0.000 1.156 81 H CB 0.372 30.182 29.762 0.080 0.000 1.411 81 H HN 0.250 nan 8.280 nan 0.000 0.558 82 A N 0.639 123.576 122.820 0.195 0.000 2.282 82 A HA 0.215 4.535 4.320 -0.000 0.000 0.319 82 A C 0.606 178.257 177.584 0.111 0.000 1.121 82 A CA -0.541 51.596 52.037 0.168 0.000 0.836 82 A CB 1.034 20.154 19.000 0.200 0.000 1.146 82 A HN 0.006 nan 8.150 nan 0.000 0.494 83 D N -0.780 119.675 120.400 0.091 0.000 2.162 83 D HA 0.100 4.739 4.640 -0.000 0.000 0.205 83 D C 0.417 176.725 176.300 0.013 0.000 0.964 83 D CA 1.874 55.902 54.000 0.048 0.000 0.847 83 D CB 0.411 41.245 40.800 0.055 0.000 0.988 83 D HN 0.402 nan 8.370 nan 0.000 0.480 84 V N 0.283 120.207 119.914 0.017 0.000 2.932 84 V HA 0.372 4.492 4.120 -0.000 0.000 0.307 84 V C -1.690 174.425 176.094 0.035 0.000 1.147 84 V CA -0.896 61.396 62.300 -0.012 0.000 0.951 84 V CB 1.985 33.758 31.823 -0.084 0.000 1.031 84 V HN -0.106 nan 8.190 nan 0.000 0.426 85 L N 5.894 127.128 121.223 0.019 0.000 2.343 85 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 85 L C -0.197 176.627 176.870 -0.077 0.000 1.056 85 L CA -0.528 54.350 54.840 0.064 0.000 0.804 85 L CB 1.700 43.779 42.059 0.035 0.000 1.203 85 L HN 0.824 nan 8.230 nan 0.000 0.440 86 M N 4.546 124.045 119.600 -0.169 0.000 2.197 86 M HA 0.615 5.094 4.480 -0.000 0.000 0.301 86 M C -0.885 175.064 176.300 -0.585 0.000 0.987 86 M CA -0.171 54.965 55.300 -0.272 0.000 0.921 86 M CB 1.406 33.920 32.600 -0.145 0.000 1.569 86 M HN 0.922 nan 8.290 nan 0.000 0.431 87 C N 0.246 119.253 119.300 -0.488 0.000 3.272 87 C HA 0.871 5.331 4.460 -0.000 0.000 0.363 87 C C 0.224 175.069 174.990 -0.242 0.000 1.514 87 C CA -0.109 58.602 59.018 -0.512 0.000 1.185 87 C CB 1.234 28.468 27.740 -0.844 0.000 1.716 87 C HN 0.995 nan 8.230 nan 0.000 0.440 88 T N -1.161 113.311 114.554 -0.136 0.000 2.874 88 T HA 0.438 4.788 4.350 -0.000 0.000 0.281 88 T C 1.125 175.794 174.700 -0.052 0.000 0.994 88 T CA 0.090 62.146 62.100 -0.073 0.000 1.015 88 T CB 0.811 69.679 68.868 0.001 0.000 1.028 88 T HN 1.148 nan 8.240 nan 0.000 0.523 89 R N 0.409 120.885 120.500 -0.040 0.000 2.148 89 R HA 0.092 4.431 4.340 -0.000 0.000 0.227 89 R C 2.231 178.532 176.300 0.001 0.000 1.103 89 R CA 1.208 57.294 56.100 -0.025 0.000 0.983 89 R CB -1.135 29.151 30.300 -0.025 0.000 0.874 89 R HN 0.706 nan 8.270 nan 0.000 0.451 90 G N 1.975 110.785 108.800 0.016 0.000 2.404 90 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 90 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 90 G C 1.437 176.367 174.900 0.049 0.000 1.174 90 G CA 0.533 45.653 45.100 0.033 0.000 0.780 90 G HN 0.134 nan 8.290 nan 0.000 0.537 91 I N 0.463 121.071 120.570 0.064 0.000 2.252 91 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 91 I C 2.650 178.827 176.117 0.101 0.000 1.102 91 I CA 0.573 61.938 61.300 0.108 0.000 1.385 91 I CB -1.051 37.050 38.000 0.168 0.000 1.064 91 I HN 0.114 nan 8.210 nan 0.000 0.414 92 L N 1.044 122.298 121.223 0.052 0.000 1.989 92 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 92 L C 2.767 179.655 176.870 0.030 0.000 1.071 92 L CA 1.920 56.776 54.840 0.027 0.000 0.749 92 L CB -0.565 41.481 42.059 -0.021 0.000 0.890 92 L HN 0.111 nan 8.230 nan 0.000 0.431 93 R N -0.948 119.567 120.500 0.024 0.000 2.075 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 93 R C 2.408 178.729 176.300 0.034 0.000 1.126 93 R CA 1.464 57.577 56.100 0.022 0.000 0.963 93 R CB -0.444 29.865 30.300 0.016 0.000 0.858 93 R HN 0.649 nan 8.270 nan 0.000 0.435 94 S N 0.205 115.932 115.700 0.045 0.000 2.357 94 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 94 S C 1.899 176.536 174.600 0.062 0.000 1.031 94 S CA 1.240 59.469 58.200 0.049 0.000 0.982 94 S CB -0.112 63.117 63.200 0.049 0.000 0.853 94 S HN 0.252 nan 8.310 nan 0.000 0.458 95 V N -1.956 118.012 119.914 0.089 0.000 3.382 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.296 95 V C -0.050 176.146 176.094 0.169 0.000 1.529 95 V CA -0.557 61.809 62.300 0.111 0.000 1.048 95 V CB 0.304 32.192 31.823 0.108 0.000 0.878 95 V HN 0.247 nan 8.190 nan 0.000 0.442 96 V N 3.930 123.933 119.914 0.149 0.000 2.348 96 V HA 0.437 4.557 4.120 -0.000 0.000 0.270 96 V C -2.274 173.863 176.094 0.071 0.000 1.037 96 V CA -1.508 60.865 62.300 0.123 0.000 0.872 96 V CB 0.866 32.670 31.823 -0.032 0.000 1.002 96 V HN 0.351 nan 8.190 nan 0.000 0.464 97 P HA 0.162 nan 4.420 nan 0.000 0.267 97 P C -1.891 175.426 177.300 0.028 0.000 1.209 97 P CA -1.329 61.814 63.100 0.072 0.000 0.763 97 P CB 0.289 32.048 31.700 0.097 0.000 0.816 98 P HA -0.180 nan 4.420 nan 0.000 0.221 98 P C 1.012 178.313 177.300 0.003 0.000 1.145 98 P CA 1.231 64.331 63.100 -0.002 0.000 0.795 98 P CB -0.236 31.465 31.700 0.002 0.000 0.775 99 A N -0.411 122.419 122.820 0.017 0.000 2.172 99 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 99 A C 2.120 179.717 177.584 0.022 0.000 1.154 99 A CA 1.586 53.635 52.037 0.019 0.000 0.701 99 A CB -1.693 17.321 19.000 0.024 0.000 0.789 99 A HN 0.169 nan 8.150 nan 0.000 0.465 100 T N 0.438 115.008 114.554 0.026 0.000 2.778 100 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 100 T C 1.060 175.764 174.700 0.007 0.000 1.050 100 T CA 1.358 63.478 62.100 0.032 0.000 1.137 100 T CB -0.487 68.373 68.868 -0.013 0.000 0.860 100 T HN 0.717 nan 8.240 nan 0.000 0.468 101 N N 1.019 119.714 118.700 -0.009 0.000 2.688 101 N HA -0.170 4.570 4.740 -0.000 0.000 0.258 101 N C -0.666 174.836 175.510 -0.012 0.000 1.016 101 N CA 0.429 53.474 53.050 -0.008 0.000 0.747 101 N CB -0.628 37.860 38.487 0.002 0.000 0.895 101 N HN 0.233 nan 8.380 nan 0.000 0.543 102 R N 0.373 120.854 120.500 -0.031 0.000 2.686 102 R HA 0.640 4.980 4.340 -0.000 0.000 0.283 102 R C -2.441 173.833 176.300 -0.044 0.000 0.978 102 R CA -1.924 54.158 56.100 -0.030 0.000 0.897 102 R CB 1.052 31.334 30.300 -0.030 0.000 1.192 102 R HN 0.037 nan 8.270 nan 0.000 0.457 103 P HA 0.082 nan 4.420 nan 0.000 0.268 103 P C -0.985 176.278 177.300 -0.061 0.000 1.205 103 P CA -0.373 62.699 63.100 -0.045 0.000 0.771 103 P CB 0.689 32.361 31.700 -0.047 0.000 0.858 104 V N 1.100 120.973 119.914 -0.068 0.000 2.604 104 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 104 V C -0.715 175.327 176.094 -0.087 0.000 1.043 104 V CA -0.877 61.371 62.300 -0.087 0.000 0.888 104 V CB 2.220 33.983 31.823 -0.100 0.000 0.995 104 V HN 0.165 nan 8.190 nan 0.000 0.429 105 V N 6.400 126.252 119.914 -0.103 0.000 2.347 105 V HA 0.430 4.550 4.120 -0.000 0.000 0.280 105 V C 0.147 176.167 176.094 -0.123 0.000 1.021 105 V CA -0.418 61.821 62.300 -0.101 0.000 0.847 105 V CB 1.199 32.963 31.823 -0.099 0.000 0.990 105 V HN 0.831 nan 8.190 nan 0.000 0.444 106 L N 4.894 126.051 121.223 -0.109 0.000 2.290 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 106 L C 0.637 177.424 176.870 -0.139 0.000 1.078 106 L CA -0.611 54.156 54.840 -0.122 0.000 0.815 106 L CB 0.999 43.000 42.059 -0.096 0.000 1.162 106 L HN 0.614 nan 8.230 nan 0.000 0.435 107 R N 3.592 123.990 120.500 -0.171 0.000 2.421 107 R HA 0.183 4.523 4.340 -0.000 0.000 0.305 107 R C 0.122 176.293 176.300 -0.215 0.000 1.039 107 R CA 0.529 56.491 56.100 -0.230 0.000 1.003 107 R CB 0.682 30.803 30.300 -0.298 0.000 0.959 107 R HN 0.685 nan 8.270 nan 0.000 0.427 108 A N 3.372 126.069 122.820 -0.204 0.000 2.564 108 A HA 0.275 4.595 4.320 -0.000 0.000 0.279 108 A C -0.433 177.059 177.584 -0.153 0.000 1.232 108 A CA 0.124 52.071 52.037 -0.150 0.000 0.950 108 A CB -0.103 18.834 19.000 -0.104 0.000 1.138 108 A HN 0.790 nan 8.150 nan 0.000 0.526 109 S N -1.844 113.713 115.700 -0.239 0.000 2.632 109 S HA 0.951 5.421 4.470 -0.000 0.000 0.289 109 S C 0.034 174.497 174.600 -0.228 0.000 1.115 109 S CA -0.169 57.922 58.200 -0.180 0.000 0.889 109 S CB 1.931 65.055 63.200 -0.127 0.000 1.116 109 S HN 1.565 nan 8.310 nan 0.000 0.486 110 G N -0.589 108.199 108.800 -0.019 0.000 2.360 110 G HA2 0.612 4.572 3.960 -0.000 0.000 0.276 110 G HA3 0.612 4.572 3.960 -0.000 0.000 0.276 110 G C 0.037 175.014 174.900 0.128 0.000 1.256 110 G CA 0.315 45.514 45.100 0.166 0.000 0.890 110 G HN 2.140 nan 8.290 nan 0.000 0.486 111 A N -1.051 121.852 122.820 0.139 0.000 3.080 111 A HA -0.096 4.224 4.320 -0.000 0.000 0.254 111 A C 0.495 178.109 177.584 0.050 0.000 1.277 111 A CA 1.975 54.056 52.037 0.072 0.000 1.065 111 A CB -2.521 16.492 19.000 0.023 0.000 1.160 111 A HN 2.462 nan 8.150 nan 0.000 0.886 112 N N 0.090 118.846 118.700 0.093 0.000 2.471 112 N HA 0.822 5.562 4.740 -0.000 0.000 0.288 112 N C -0.297 175.291 175.510 0.130 0.000 1.220 112 N CA 0.150 53.233 53.050 0.055 0.000 0.893 112 N CB 1.602 40.085 38.487 -0.006 0.000 1.256 112 N HN 1.283 nan 8.380 nan 0.000 0.534 113 S N -1.946 113.830 115.700 0.128 0.000 2.656 113 S HA 0.348 4.818 4.470 -0.000 0.000 0.273 113 S C 0.934 175.650 174.600 0.194 0.000 1.168 113 S CA -0.753 57.558 58.200 0.185 0.000 0.817 113 S CB 0.031 63.291 63.200 0.101 0.000 1.146 113 S HN 0.632 nan 8.310 nan 0.000 0.475 114 I N -0.845 119.828 120.570 0.172 0.000 2.756 114 I HA 0.111 4.281 4.170 -0.000 0.000 0.262 114 I C 1.300 177.464 176.117 0.079 0.000 1.225 114 I CA 0.944 62.325 61.300 0.135 0.000 1.472 114 I CB -0.611 37.420 38.000 0.052 0.000 1.094 114 I HN 0.516 nan 8.210 nan 0.000 0.454 115 L N 1.074 122.333 121.223 0.061 0.000 2.591 115 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 115 L C 1.087 177.982 176.870 0.041 0.000 1.133 115 L CA 0.057 54.923 54.840 0.042 0.000 0.880 115 L CB -0.464 41.614 42.059 0.032 0.000 1.033 115 L HN 0.449 nan 8.230 nan 0.000 0.450 116 A N -0.427 122.421 122.820 0.047 0.000 2.566 116 A HA 0.480 4.800 4.320 -0.000 0.000 0.291 116 A C -0.922 176.683 177.584 0.034 0.000 1.278 116 A CA -0.503 51.556 52.037 0.037 0.000 0.711 116 A CB 0.735 19.751 19.000 0.027 0.000 1.332 116 A HN 0.016 nan 8.150 nan 0.000 0.478 117 E N -0.171 120.051 120.200 0.036 0.000 2.415 117 E HA 0.159 4.508 4.350 -0.000 0.000 0.260 117 E C 0.503 177.084 176.600 -0.032 0.000 1.016 117 E CA -0.061 56.361 56.400 0.036 0.000 0.924 117 E CB 0.456 30.241 29.700 0.141 0.000 0.961 117 E HN 0.551 nan 8.360 nan 0.000 0.459 118 L N 4.044 125.220 121.223 -0.079 0.000 2.083 118 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 118 L C 1.951 178.554 176.870 -0.446 0.000 1.083 118 L CA 2.320 57.050 54.840 -0.182 0.000 0.752 118 L CB -0.514 41.465 42.059 -0.134 0.000 0.899 118 L HN 0.737 nan 8.230 nan 0.000 0.433 119 S N -1.575 113.782 115.700 -0.571 0.000 2.607 119 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 119 S C 1.200 175.600 174.600 -0.334 0.000 0.969 119 S CA 0.127 57.732 58.200 -0.992 0.000 0.927 119 S CB -0.853 61.954 63.200 -0.656 0.000 0.772 119 S HN 0.462 nan 8.310 nan 0.000 0.533 120 N N 3.035 121.576 118.700 -0.265 0.000 3.103 120 N HA 0.138 4.878 4.740 -0.000 0.000 0.305 120 N C -0.708 174.653 175.510 -0.249 0.000 1.232 120 N CA 0.126 52.879 53.050 -0.494 0.000 1.190 120 N CB -0.373 37.758 38.487 -0.593 0.000 1.461 120 N HN 0.572 nan 8.380 nan 0.000 0.538 121 E N 0.002 120.139 120.200 -0.105 0.000 2.212 121 E HA 0.684 5.034 4.350 -0.000 0.000 0.270 121 E C -0.805 175.787 176.600 -0.012 0.000 0.956 121 E CA -0.949 55.454 56.400 0.006 0.000 0.825 121 E CB 1.613 31.398 29.700 0.141 0.000 1.167 121 E HN 0.425 nan 8.360 nan 0.000 0.400 122 A N 1.553 124.369 122.820 -0.006 0.000 2.437 122 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 122 A C -0.684 176.892 177.584 -0.014 0.000 1.173 122 A CA -0.675 51.354 52.037 -0.013 0.000 0.785 122 A CB 1.055 20.044 19.000 -0.020 0.000 1.351 122 A HN 0.378 nan 8.150 nan 0.000 0.431 123 V N 0.775 120.677 119.914 -0.019 0.000 2.585 123 V HA 0.332 4.452 4.120 -0.000 0.000 0.296 123 V C 1.197 177.272 176.094 -0.031 0.000 1.035 123 V CA 1.070 63.352 62.300 -0.031 0.000 1.084 123 V CB 0.890 32.696 31.823 -0.029 0.000 0.953 123 V HN 1.157 nan 8.190 nan 0.000 0.483 124 A N 5.688 128.479 122.820 -0.047 0.000 2.431 124 A HA 0.613 4.932 4.320 -0.000 0.000 0.239 124 A C 0.013 177.574 177.584 -0.037 0.000 1.230 124 A CA 0.110 52.124 52.037 -0.038 0.000 0.928 124 A CB 0.027 18.997 19.000 -0.051 0.000 1.006 124 A HN 0.929 nan 8.150 nan 0.000 0.520 125 L N -2.943 118.255 121.223 -0.042 0.000 2.545 125 L HA 0.698 5.038 4.340 -0.000 0.000 0.258 125 L C -0.397 176.454 176.870 -0.031 0.000 0.942 125 L CA -0.891 53.929 54.840 -0.034 0.000 0.855 125 L CB 0.836 42.870 42.059 -0.041 0.000 1.374 125 L HN 0.103 nan 8.230 nan 0.000 0.411 126 S N 1.634 117.320 115.700 -0.023 0.000 2.592 126 S HA 0.414 4.883 4.470 -0.000 0.000 0.271 126 S C 1.037 175.624 174.600 -0.021 0.000 1.326 126 S CA -0.141 58.047 58.200 -0.019 0.000 1.024 126 S CB 0.943 64.135 63.200 -0.013 0.000 0.921 126 S HN 0.909 nan 8.310 nan 0.000 0.527 127 M N 1.429 121.017 119.600 -0.019 0.000 2.159 127 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 127 M C 1.495 177.786 176.300 -0.015 0.000 1.063 127 M CA 1.877 57.166 55.300 -0.019 0.000 1.110 127 M CB -1.353 31.237 32.600 -0.016 0.000 1.374 127 M HN 0.986 nan 8.290 nan 0.000 0.411 128 D N -0.195 120.197 120.400 -0.012 0.000 2.154 128 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 128 D C 1.602 177.895 176.300 -0.011 0.000 1.003 128 D CA 2.168 56.162 54.000 -0.010 0.000 0.849 128 D CB -0.306 40.489 40.800 -0.008 0.000 0.942 128 D HN 0.499 nan 8.370 nan 0.000 0.446 129 D N -1.310 119.082 120.400 -0.013 0.000 2.183 129 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 129 D C 1.909 178.198 176.300 -0.019 0.000 0.969 129 D CA 1.160 55.151 54.000 -0.015 0.000 0.842 129 D CB -0.338 40.453 40.800 -0.015 0.000 0.957 129 D HN 0.293 nan 8.370 nan 0.000 0.484 130 A N -0.130 122.676 122.820 -0.023 0.000 1.902 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 130 A C 2.440 180.011 177.584 -0.021 0.000 1.181 130 A CA 1.450 53.471 52.037 -0.027 0.000 0.623 130 A CB -0.743 18.239 19.000 -0.031 0.000 0.818 130 A HN 0.188 nan 8.150 nan 0.000 0.443 131 V N -0.187 119.718 119.914 -0.015 0.000 2.358 131 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 131 V C 2.615 178.704 176.094 -0.008 0.000 1.047 131 V CA 2.166 64.461 62.300 -0.009 0.000 1.035 131 V CB -0.777 31.043 31.823 -0.005 0.000 0.658 131 V HN 0.660 nan 8.190 nan 0.000 0.452 132 R N -0.091 120.403 120.500 -0.009 0.000 2.105 132 R HA -0.120 4.219 4.340 -0.000 0.000 0.239 132 R C 1.952 178.247 176.300 -0.009 0.000 1.135 132 R CA 1.526 57.621 56.100 -0.008 0.000 0.967 132 R CB -0.220 30.075 30.300 -0.007 0.000 0.861 132 R HN 0.457 nan 8.270 nan 0.000 0.442 133 L N 0.823 122.038 121.223 -0.014 0.000 2.599 133 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 133 L C 0.335 177.193 176.870 -0.020 0.000 1.141 133 L CA -0.001 54.828 54.840 -0.018 0.000 0.877 133 L CB -0.345 41.699 42.059 -0.026 0.000 1.009 133 L HN 0.335 nan 8.230 nan 0.000 0.447 134 N N 0.248 118.939 118.700 -0.014 0.000 2.740 134 N HA -0.182 4.557 4.740 -0.000 0.000 0.248 134 N C -0.171 175.328 175.510 -0.019 0.000 1.062 134 N CA 0.629 53.673 53.050 -0.011 0.000 0.704 134 N CB -1.041 37.441 38.487 -0.007 0.000 0.968 134 N HN 0.262 nan 8.380 nan 0.000 0.547 135 S N -0.640 115.045 115.700 -0.025 0.000 2.576 135 S HA 0.101 4.571 4.470 -0.000 0.000 0.272 135 S C 1.512 176.097 174.600 -0.026 0.000 1.352 135 S CA -0.109 58.071 58.200 -0.034 0.000 1.021 135 S CB 1.220 64.397 63.200 -0.039 0.000 0.887 135 S HN 0.478 nan 8.310 nan 0.000 0.542 136 C N 1.080 120.361 119.300 -0.033 0.000 2.590 136 C HA 0.614 5.074 4.460 -0.000 0.000 0.272 136 C C 1.232 176.209 174.990 -0.021 0.000 1.338 136 C CA 0.326 59.329 59.018 -0.025 0.000 1.746 136 C CB -1.325 26.395 27.740 -0.033 0.000 2.020 136 C HN 0.935 nan 8.230 nan 0.000 0.531 137 A N -0.218 122.582 122.820 -0.033 0.000 2.586 137 A HA 0.666 4.986 4.320 -0.000 0.000 0.290 137 A C -1.195 176.362 177.584 -0.046 0.000 1.086 137 A CA -0.141 51.879 52.037 -0.029 0.000 0.665 137 A CB 0.601 19.590 19.000 -0.019 0.000 1.279 137 A HN 0.613 nan 8.150 nan 0.000 0.423 138 V N -2.176 117.711 119.914 -0.046 0.000 2.769 138 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 138 V C 0.024 176.077 176.094 -0.069 0.000 1.061 138 V CA -0.283 61.979 62.300 -0.063 0.000 0.931 138 V CB 1.211 33.000 31.823 -0.058 0.000 1.010 138 V HN 2.264 nan 8.190 nan 0.000 0.433 139 A N 2.535 125.299 122.820 -0.094 0.000 2.355 139 A HA 1.054 5.374 4.320 -0.000 0.000 0.317 139 A C -0.127 177.383 177.584 -0.124 0.000 1.094 139 A CA -0.158 51.818 52.037 -0.101 0.000 0.764 139 A CB 1.569 20.503 19.000 -0.110 0.000 1.230 139 A HN 2.354 nan 8.150 nan 0.000 0.448 140 A N 1.440 124.194 122.820 -0.109 0.000 2.515 140 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 140 A C -1.041 176.471 177.584 -0.120 0.000 1.094 140 A CA -0.658 51.309 52.037 -0.117 0.000 0.718 140 A CB 1.160 20.108 19.000 -0.088 0.000 1.307 140 A HN 0.726 nan 8.150 nan 0.000 0.408 141 Q N 0.518 120.237 119.800 -0.134 0.000 2.267 141 Q HA 0.394 4.733 4.340 -0.000 0.000 0.255 141 Q C -0.587 175.267 176.000 -0.243 0.000 0.923 141 Q CA -0.289 55.362 55.803 -0.253 0.000 0.925 141 Q CB 1.903 30.380 28.738 -0.435 0.000 1.195 141 Q HN 0.560 nan 8.270 nan 0.000 0.417 142 V N 3.939 123.700 119.914 -0.256 0.000 2.472 142 V HA 0.301 4.420 4.120 -0.000 0.000 0.290 142 V C -1.356 174.600 176.094 -0.229 0.000 1.037 142 V CA -0.417 61.792 62.300 -0.151 0.000 0.908 142 V CB 0.724 32.508 31.823 -0.066 0.000 0.985 142 V HN 0.705 nan 8.190 nan 0.000 0.454 143 Y N 6.524 126.881 120.300 0.095 0.000 2.553 143 Y HA 0.464 5.014 4.550 -0.000 0.000 0.369 143 Y C 0.428 176.412 175.900 0.139 0.000 0.964 143 Y CA -1.016 57.163 58.100 0.132 0.000 1.156 143 Y CB 0.360 38.891 38.460 0.119 0.000 1.218 143 Y HN 0.382 nan 8.280 nan 0.000 0.630 144 I N 1.167 121.878 120.570 0.235 0.000 2.752 144 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 144 I C 1.440 177.729 176.117 0.288 0.000 1.197 144 I CA 1.110 62.522 61.300 0.188 0.000 1.432 144 I CB -0.039 37.984 38.000 0.037 0.000 1.359 144 I HN 0.819 nan 8.210 nan 0.000 0.571 145 G N 4.475 113.394 108.800 0.199 0.000 2.199 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 145 G C 0.479 175.441 174.900 0.102 0.000 0.982 145 G CA 0.314 45.509 45.100 0.158 0.000 0.632 145 G HN 0.592 nan 8.290 nan 0.000 0.529 146 S N -0.755 115.022 115.700 0.128 0.000 2.730 146 S HA 0.510 4.980 4.470 -0.000 0.000 0.284 146 S C 1.179 175.775 174.600 -0.007 0.000 1.153 146 S CA 0.230 58.468 58.200 0.063 0.000 0.995 146 S CB 1.866 65.115 63.200 0.081 0.000 1.058 146 S HN 0.385 nan 8.310 nan 0.000 0.552 147 E N -0.286 119.856 120.200 -0.096 0.000 2.118 147 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 147 E C -0.188 176.164 176.600 -0.414 0.000 0.992 147 E CA 1.448 57.679 56.400 -0.282 0.000 0.804 147 E CB -0.039 29.419 29.700 -0.403 0.000 0.741 147 E HN 0.681 nan 8.360 nan 0.000 0.458 148 Y N 0.533 120.833 120.300 -0.001 0.000 2.801 148 Y HA 0.171 4.721 4.550 -0.000 0.000 0.318 148 Y C 1.397 177.356 175.900 0.098 0.000 1.073 148 Y CA -0.239 57.883 58.100 0.037 0.000 1.360 148 Y CB 0.086 38.544 38.460 -0.004 0.000 1.220 148 Y HN 0.120 nan 8.280 nan 0.000 0.536 149 E N 0.244 120.557 120.200 0.188 0.000 2.065 149 E HA -0.365 3.985 4.350 -0.000 0.000 0.201 149 E C 1.718 178.433 176.600 0.191 0.000 1.016 149 E CA 2.067 58.587 56.400 0.200 0.000 0.818 149 E CB -0.053 29.737 29.700 0.149 0.000 0.749 149 E HN 0.697 nan 8.360 nan 0.000 0.453 150 H N 0.062 119.190 119.070 0.097 0.000 2.289 150 H HA -0.193 4.363 4.556 -0.001 0.000 0.296 150 H C 2.183 177.569 175.328 0.097 0.000 1.091 150 H CA 2.542 58.638 56.048 0.080 0.000 1.274 150 H CB -0.235 29.563 29.762 0.060 0.000 1.364 150 H HN 0.123 nan 8.280 nan 0.000 0.490 151 Q N 0.324 120.220 119.800 0.160 0.000 2.124 151 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 151 Q C 2.572 178.602 176.000 0.049 0.000 0.977 151 Q CA 1.994 57.847 55.803 0.083 0.000 0.850 151 Q CB -0.542 28.294 28.738 0.163 0.000 0.901 151 Q HN 0.604 nan 8.270 nan 0.000 0.429 152 S N -0.799 114.975 115.700 0.122 0.000 2.382 152 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 152 S C 1.960 176.580 174.600 0.034 0.000 1.027 152 S CA 1.248 59.523 58.200 0.126 0.000 0.991 152 S CB -0.566 62.798 63.200 0.273 0.000 0.823 152 S HN 0.466 nan 8.310 nan 0.000 0.469 153 I N 1.608 122.175 120.570 -0.005 0.000 2.286 153 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 153 I C 2.712 178.780 176.117 -0.081 0.000 1.104 153 I CA 1.171 62.442 61.300 -0.047 0.000 1.397 153 I CB -0.324 37.643 38.000 -0.055 0.000 1.072 153 I HN 0.249 nan 8.210 nan 0.000 0.417 154 K N 0.858 121.176 120.400 -0.137 0.000 2.074 154 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 154 K C 1.897 178.460 176.600 -0.061 0.000 1.048 154 K CA 1.655 57.870 56.287 -0.120 0.000 0.926 154 K CB -0.339 32.069 32.500 -0.153 0.000 0.713 154 K HN 0.310 nan 8.250 nan 0.000 0.444 155 N N 1.094 119.770 118.700 -0.040 0.000 2.061 155 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 155 N C 1.739 177.228 175.510 -0.035 0.000 1.030 155 N CA 1.149 54.182 53.050 -0.029 0.000 0.856 155 N CB -0.304 38.175 38.487 -0.015 0.000 1.023 155 N HN 0.103 nan 8.380 nan 0.000 0.424 156 I N 1.347 121.894 120.570 -0.038 0.000 2.163 156 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 156 I C 2.286 178.381 176.117 -0.036 0.000 1.085 156 I CA 0.817 62.094 61.300 -0.039 0.000 1.347 156 I CB -1.055 36.921 38.000 -0.040 0.000 1.044 156 I HN 0.080 nan 8.210 nan 0.000 0.408 157 I N 0.372 120.919 120.570 -0.039 0.000 2.118 157 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 157 I C 2.773 178.873 176.117 -0.029 0.000 1.070 157 I CA 1.590 62.870 61.300 -0.035 0.000 1.327 157 I CB -0.408 37.568 38.000 -0.041 0.000 1.034 157 I HN 0.351 nan 8.210 nan 0.000 0.405 158 Q N 0.837 120.619 119.800 -0.030 0.000 2.077 158 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 158 Q C 2.366 178.351 176.000 -0.024 0.000 0.989 158 Q CA 1.809 57.598 55.803 -0.024 0.000 0.853 158 Q CB -0.088 28.636 28.738 -0.024 0.000 0.907 158 Q HN 0.513 nan 8.270 nan 0.000 0.418 159 L N -0.437 120.769 121.223 -0.028 0.000 2.056 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 159 L C 2.418 179.274 176.870 -0.025 0.000 1.078 159 L CA 0.703 55.526 54.840 -0.029 0.000 0.749 159 L CB -0.411 41.626 42.059 -0.036 0.000 0.901 159 L HN 0.133 nan 8.230 nan 0.000 0.433 160 V N -0.229 119.670 119.914 -0.024 0.000 2.261 160 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 160 V C 2.188 178.272 176.094 -0.017 0.000 1.047 160 V CA 1.970 64.258 62.300 -0.020 0.000 1.015 160 V CB -0.558 31.252 31.823 -0.021 0.000 0.642 160 V HN 0.422 nan 8.190 nan 0.000 0.446 161 D N 0.593 120.983 120.400 -0.016 0.000 2.160 161 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 161 D C 2.195 178.488 176.300 -0.012 0.000 1.003 161 D CA 2.126 56.118 54.000 -0.013 0.000 0.846 161 D CB -0.498 40.294 40.800 -0.013 0.000 0.949 161 D HN 0.456 nan 8.370 nan 0.000 0.446 162 A N 0.438 123.250 122.820 -0.013 0.000 1.933 162 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 162 A C 2.375 179.952 177.584 -0.011 0.000 1.175 162 A CA 2.138 54.168 52.037 -0.012 0.000 0.628 162 A CB -0.974 18.017 19.000 -0.014 0.000 0.814 162 A HN 0.323 nan 8.150 nan 0.000 0.444 163 G N -0.974 107.818 108.800 -0.013 0.000 2.408 163 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.217 163 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.217 163 G C 1.457 176.352 174.900 -0.008 0.000 1.150 163 G CA 1.142 46.235 45.100 -0.012 0.000 0.776 163 G HN 0.335 nan 8.290 nan 0.000 0.542 164 M N 0.693 120.288 119.600 -0.008 0.000 2.279 164 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 164 M C 2.253 178.551 176.300 -0.003 0.000 1.062 164 M CA 0.912 56.208 55.300 -0.006 0.000 1.099 164 M CB -0.732 31.864 32.600 -0.007 0.000 1.394 164 M HN 0.232 nan 8.290 nan 0.000 0.426 165 K N -0.740 119.658 120.400 -0.004 0.000 2.360 165 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 165 K C 1.508 178.108 176.600 0.001 0.000 1.046 165 K CA 0.804 57.090 56.287 -0.002 0.000 0.945 165 K CB 0.249 32.748 32.500 -0.003 0.000 0.750 165 K HN 0.175 nan 8.250 nan 0.000 0.464 166 V N -0.700 119.215 119.914 0.002 0.000 3.392 166 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 166 V C 0.498 176.598 176.094 0.010 0.000 1.561 166 V CA 0.532 62.834 62.300 0.005 0.000 1.056 166 V CB 1.093 32.916 31.823 0.000 0.000 0.882 166 V HN 0.464 nan 8.190 nan 0.000 0.440 167 G N 1.577 110.383 108.800 0.009 0.000 2.176 167 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 167 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 167 G C -0.107 174.795 174.900 0.004 0.000 1.024 167 G CA 0.687 45.794 45.100 0.010 0.000 0.755 167 G HN 0.444 nan 8.290 nan 0.000 0.507 168 M N 1.294 120.893 119.600 -0.001 0.000 2.101 168 M HA 0.603 5.083 4.480 -0.000 0.000 0.340 168 M C -2.339 173.957 176.300 -0.006 0.000 1.057 168 M CA -2.779 52.518 55.300 -0.005 0.000 0.984 168 M CB 1.378 33.972 32.600 -0.009 0.000 1.560 168 M HN -0.063 nan 8.290 nan 0.000 0.435 169 P HA 0.215 nan 4.420 nan 0.000 0.271 169 P C -1.048 176.250 177.300 -0.003 0.000 1.216 169 P CA -0.174 62.929 63.100 0.005 0.000 0.776 169 P CB 0.508 32.224 31.700 0.028 0.000 0.881 170 T N 3.340 117.890 114.554 -0.007 0.000 2.794 170 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 170 T C -0.027 174.666 174.700 -0.013 0.000 0.987 170 T CA -0.396 61.694 62.100 -0.018 0.000 0.993 170 T CB 0.501 69.354 68.868 -0.024 0.000 0.939 170 T HN 0.353 nan 8.240 nan 0.000 0.449 171 M N 3.556 123.142 119.600 -0.023 0.000 2.088 171 M HA 0.655 5.134 4.480 -0.000 0.000 0.346 171 M C -0.519 175.754 176.300 -0.045 0.000 1.111 171 M CA -0.729 54.557 55.300 -0.023 0.000 1.017 171 M CB 0.490 33.076 32.600 -0.023 0.000 1.568 171 M HN 0.674 nan 8.290 nan 0.000 0.445 172 A N 5.160 127.954 122.820 -0.043 0.000 2.301 172 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 172 A C -0.884 176.659 177.584 -0.068 0.000 1.185 172 A CA -0.612 51.390 52.037 -0.058 0.000 0.830 172 A CB 0.662 19.631 19.000 -0.051 0.000 1.112 172 A HN 0.674 nan 8.150 nan 0.000 0.508 173 V N 2.786 122.645 119.914 -0.091 0.000 2.384 173 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 173 V C 0.684 176.719 176.094 -0.100 0.000 1.020 173 V CA -0.188 62.051 62.300 -0.101 0.000 0.850 173 V CB 1.575 33.334 31.823 -0.108 0.000 0.987 173 V HN 0.990 nan 8.190 nan 0.000 0.436 174 T N 1.771 116.302 114.554 -0.038 0.000 2.987 174 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 174 T C 0.553 175.356 174.700 0.172 0.000 0.981 174 T CA -0.186 61.956 62.100 0.070 0.000 1.031 174 T CB 0.273 69.270 68.868 0.215 0.000 0.976 174 T HN 0.843 nan 8.240 nan 0.000 0.612 175 G N 2.384 111.159 108.800 -0.041 0.000 2.476 175 G HA2 0.544 4.504 3.960 -0.000 0.000 0.269 175 G HA3 0.544 4.504 3.960 -0.000 0.000 0.269 175 G C -0.314 174.759 174.900 0.287 0.000 1.195 175 G CA -0.698 44.424 45.100 0.036 0.000 0.843 175 G HN 0.759 nan 8.290 nan 0.000 0.545 182 R N 4.375 124.731 120.500 -0.240 0.000 4.231 182 R HA 0.363 4.703 4.340 -0.000 0.000 0.250 182 R C -0.342 175.929 176.300 -0.049 0.000 1.600 182 R CA -0.333 55.641 56.100 -0.209 0.000 1.523 182 R CB -0.023 30.270 30.300 -0.012 0.000 1.422 182 R HN 0.824 nan 8.270 nan 0.000 0.759 183 D N -1.388 118.946 120.400 -0.110 0.000 2.506 183 D HA -0.030 4.610 4.640 -0.000 0.000 0.254 183 D C 0.691 177.064 176.300 0.122 0.000 1.089 183 D CA -0.752 53.272 54.000 0.039 0.000 1.050 183 D CB 0.756 41.562 40.800 0.010 0.000 1.221 183 D HN -0.087 nan 8.370 nan 0.000 0.589 184 Q N 0.416 120.302 119.800 0.144 0.000 2.061 184 Q HA -0.230 4.109 4.340 -0.000 0.000 0.204 184 Q C 2.018 178.084 176.000 0.110 0.000 0.984 184 Q CA 1.970 57.870 55.803 0.162 0.000 0.846 184 Q CB -0.153 28.644 28.738 0.098 0.000 0.902 184 Q HN 0.715 nan 8.270 nan 0.000 0.421 185 R N -1.012 119.525 120.500 0.063 0.000 2.120 185 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 185 R C 2.217 178.535 176.300 0.029 0.000 1.123 185 R CA 1.549 57.671 56.100 0.037 0.000 0.975 185 R CB -1.056 29.260 30.300 0.027 0.000 0.866 185 R HN 0.318 nan 8.270 nan 0.000 0.446 186 Y N 1.049 121.283 120.300 -0.111 0.000 2.153 186 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 186 Y C 1.660 177.474 175.900 -0.143 0.000 1.127 186 Y CA 1.363 59.346 58.100 -0.195 0.000 1.131 186 Y CB -0.261 37.973 38.460 -0.375 0.000 0.995 186 Y HN -0.084 nan 8.280 nan 0.000 0.505 187 F N -0.197 119.758 119.950 0.007 0.000 2.234 187 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 187 F C 2.719 178.441 175.800 -0.131 0.000 1.087 187 F CA 1.465 59.418 58.000 -0.079 0.000 1.340 187 F CB -1.144 37.919 39.000 0.106 0.000 1.031 187 F HN -0.015 nan 8.300 nan 0.000 0.500 188 S N 0.326 116.068 115.700 0.071 0.000 2.359 188 S HA -0.198 4.271 4.470 -0.000 0.000 0.224 188 S C 2.090 176.654 174.600 -0.061 0.000 1.035 188 S CA 1.289 59.485 58.200 -0.007 0.000 1.018 188 S CB -0.632 62.563 63.200 -0.009 0.000 0.876 188 S HN 0.306 nan 8.310 nan 0.000 0.448 189 L N 1.648 122.803 121.223 -0.114 0.000 1.994 189 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 189 L C 2.327 179.099 176.870 -0.164 0.000 1.071 189 L CA 2.165 56.922 54.840 -0.139 0.000 0.745 189 L CB -0.990 40.974 42.059 -0.158 0.000 0.892 189 L HN 0.243 nan 8.230 nan 0.000 0.431 190 A N -1.186 121.471 122.820 -0.272 0.000 1.898 190 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 190 A C 2.339 179.871 177.584 -0.087 0.000 1.181 190 A CA 2.303 54.214 52.037 -0.210 0.000 0.620 190 A CB -1.386 17.430 19.000 -0.307 0.000 0.819 190 A HN 0.638 nan 8.150 nan 0.000 0.442 191 T N -1.950 112.574 114.554 -0.049 0.000 2.777 191 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 191 T C 1.974 176.645 174.700 -0.049 0.000 1.040 191 T CA 1.531 63.610 62.100 -0.036 0.000 1.141 191 T CB -0.257 68.592 68.868 -0.031 0.000 0.868 191 T HN 0.371 nan 8.240 nan 0.000 0.444 192 R N 1.366 121.833 120.500 -0.054 0.000 2.073 192 R HA 0.245 4.585 4.340 -0.000 0.000 0.229 192 R C 2.344 178.617 176.300 -0.044 0.000 1.120 192 R CA 1.082 57.152 56.100 -0.050 0.000 0.967 192 R CB -1.047 29.224 30.300 -0.048 0.000 0.862 192 R HN 0.552 nan 8.270 nan 0.000 0.436 193 I N 0.501 121.043 120.570 -0.047 0.000 2.163 193 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 193 I C 2.289 178.385 176.117 -0.035 0.000 1.085 193 I CA 1.507 62.784 61.300 -0.037 0.000 1.347 193 I CB -0.549 37.428 38.000 -0.037 0.000 1.044 193 I HN 0.316 nan 8.210 nan 0.000 0.408 194 A N 0.757 123.554 122.820 -0.039 0.000 1.883 194 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 194 A C 2.523 180.085 177.584 -0.035 0.000 1.186 194 A CA 2.172 54.187 52.037 -0.037 0.000 0.624 194 A CB -0.872 18.104 19.000 -0.040 0.000 0.822 194 A HN 0.470 nan 8.150 nan 0.000 0.444 195 A N -0.723 122.075 122.820 -0.037 0.000 1.930 195 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 195 A C 1.952 179.517 177.584 -0.032 0.000 1.175 195 A CA 1.924 53.939 52.037 -0.036 0.000 0.627 195 A CB -0.461 18.513 19.000 -0.043 0.000 0.815 195 A HN 0.561 nan 8.150 nan 0.000 0.443 196 E N -0.687 119.494 120.200 -0.031 0.000 2.110 196 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 196 E C 1.841 178.427 176.600 -0.023 0.000 0.988 196 E CA 1.431 57.816 56.400 -0.026 0.000 0.804 196 E CB -0.169 29.516 29.700 -0.025 0.000 0.745 196 E HN 0.419 nan 8.360 nan 0.000 0.458 197 M N -1.384 118.201 119.600 -0.024 0.000 2.557 197 M HA 0.147 4.627 4.480 -0.000 0.000 0.259 197 M C 1.402 177.689 176.300 -0.023 0.000 1.086 197 M CA 1.340 56.626 55.300 -0.023 0.000 1.096 197 M CB 0.068 32.652 32.600 -0.027 0.000 1.424 197 M HN 0.367 nan 8.290 nan 0.000 0.488 198 G N -0.582 108.204 108.800 -0.024 0.000 2.205 198 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.180 198 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.180 198 G C 0.290 175.177 174.900 -0.021 0.000 1.004 198 G CA -0.076 45.011 45.100 -0.021 0.000 0.670 198 G HN 0.732 nan 8.290 nan 0.000 0.496 199 A N -0.048 122.757 122.820 -0.024 0.000 2.511 199 A HA 0.570 4.889 4.320 -0.000 0.000 0.242 199 A C 1.198 178.771 177.584 -0.018 0.000 1.069 199 A CA 1.265 53.289 52.037 -0.022 0.000 0.763 199 A CB 0.369 19.353 19.000 -0.027 0.000 1.001 199 A HN 0.391 nan 8.150 nan 0.000 0.498 200 Q N 0.718 120.513 119.800 -0.008 0.000 2.354 200 Q HA 0.300 4.640 4.340 -0.000 0.000 0.203 200 Q C -0.290 175.712 176.000 0.005 0.000 0.933 200 Q CA 0.970 56.772 55.803 -0.003 0.000 0.901 200 Q CB 0.191 28.936 28.738 0.012 0.000 1.007 200 Q HN 0.774 nan 8.270 nan 0.000 0.495 201 I N 0.537 121.121 120.570 0.022 0.000 2.582 201 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 201 I C -0.960 175.166 176.117 0.015 0.000 1.066 201 I CA -0.963 60.367 61.300 0.050 0.000 1.053 201 I CB 2.177 40.259 38.000 0.137 0.000 1.241 201 I HN -0.110 nan 8.210 nan 0.000 0.421 202 I N 5.014 125.587 120.570 0.005 0.000 2.433 202 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 202 I C -0.230 175.875 176.117 -0.019 0.000 1.001 202 I CA -0.645 60.644 61.300 -0.019 0.000 1.119 202 I CB 1.728 39.706 38.000 -0.036 0.000 1.289 202 I HN 0.568 nan 8.210 nan 0.000 0.438 203 K N 4.188 124.558 120.400 -0.050 0.000 2.235 203 K HA 0.619 4.939 4.320 -0.000 0.000 0.266 203 K C -0.711 175.798 176.600 -0.150 0.000 0.980 203 K CA -0.062 56.171 56.287 -0.089 0.000 0.849 203 K CB 1.865 34.301 32.500 -0.107 0.000 1.098 203 K HN 0.793 nan 8.250 nan 0.000 0.445 204 T N 1.857 116.291 114.554 -0.201 0.000 2.647 204 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 204 T C -1.620 172.807 174.700 -0.455 0.000 1.126 204 T CA -0.511 61.399 62.100 -0.316 0.000 1.040 204 T CB 0.352 69.085 68.868 -0.225 0.000 1.472 204 T HN 0.385 nan 8.240 nan 0.000 0.500 205 Y N 0.487 120.531 120.300 -0.428 0.000 2.419 205 Y HA 0.567 5.117 4.550 -0.001 0.000 0.328 205 Y C -0.111 175.677 175.900 -0.186 0.000 1.162 205 Y CA -0.617 57.320 58.100 -0.272 0.000 1.174 205 Y CB 0.761 39.068 38.460 -0.255 0.000 1.228 205 Y HN 0.615 nan 8.280 nan 0.000 0.473 206 Y N 1.276 121.520 120.300 -0.093 0.000 2.379 206 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 206 Y C -0.797 175.071 175.900 -0.054 0.000 1.238 206 Y CA -0.489 57.415 58.100 -0.327 0.000 1.405 206 Y CB 0.580 38.777 38.460 -0.437 0.000 1.310 206 Y HN 0.335 nan 8.280 nan 0.000 0.569 207 V N 6.131 125.433 119.914 -1.020 0.000 2.709 207 V HA 0.168 4.288 4.120 -0.000 0.000 0.308 207 V C 0.456 176.075 176.094 -0.792 0.000 1.062 207 V CA -0.847 61.146 62.300 -0.511 0.000 0.901 207 V CB 1.878 33.703 31.823 0.003 0.000 1.003 207 V HN 0.862 nan 8.190 nan 0.000 0.425 208 E N 2.722 122.730 120.200 -0.319 0.000 2.114 208 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 208 E C 0.496 177.059 176.600 -0.062 0.000 1.008 208 E CA 1.428 57.758 56.400 -0.117 0.000 0.810 208 E CB -0.038 29.661 29.700 -0.001 0.000 0.739 208 E HN 0.780 nan 8.360 nan 0.000 0.456 209 K N -2.435 117.938 120.400 -0.046 0.000 2.482 209 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 209 K C 0.448 177.070 176.600 0.037 0.000 0.936 209 K CA -0.245 56.052 56.287 0.017 0.000 0.791 209 K CB 2.210 34.729 32.500 0.031 0.000 1.213 209 K HN 0.015 nan 8.250 nan 0.000 0.428 210 G N 1.884 110.723 108.800 0.065 0.000 2.179 210 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 210 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 210 G C 0.336 175.285 174.900 0.081 0.000 0.990 210 G CA 0.116 45.255 45.100 0.064 0.000 0.646 210 G HN 0.641 nan 8.290 nan 0.000 0.517 211 F N 1.869 121.790 119.950 -0.049 0.000 2.192 211 F HA -0.054 4.473 4.527 0.000 0.000 0.301 211 F C 2.401 178.211 175.800 0.017 0.000 1.079 211 F CA 2.569 60.548 58.000 -0.035 0.000 1.303 211 F CB 0.015 38.976 39.000 -0.065 0.000 1.024 211 F HN 0.446 nan 8.300 nan 0.000 0.494 212 E N -0.200 120.029 120.200 0.049 0.000 2.118 212 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 212 E C 2.229 178.755 176.600 -0.122 0.000 0.992 212 E CA 1.469 57.848 56.400 -0.034 0.000 0.804 212 E CB -0.265 29.455 29.700 0.035 0.000 0.741 212 E HN 0.498 nan 8.360 nan 0.000 0.458 213 R N 0.401 120.844 120.500 -0.094 0.000 2.090 213 R HA -0.002 4.337 4.340 -0.000 0.000 0.228 213 R C 2.429 178.647 176.300 -0.137 0.000 1.110 213 R CA 0.730 56.779 56.100 -0.086 0.000 0.973 213 R CB -0.191 30.086 30.300 -0.038 0.000 0.869 213 R HN 0.158 nan 8.270 nan 0.000 0.440 214 I N 0.134 120.578 120.570 -0.210 0.000 2.208 214 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 214 I C 2.085 178.018 176.117 -0.307 0.000 1.097 214 I CA 1.238 62.387 61.300 -0.251 0.000 1.363 214 I CB -0.308 37.502 38.000 -0.317 0.000 1.051 214 I HN -0.018 nan 8.210 nan 0.000 0.413 215 V N 1.002 120.655 119.914 -0.435 0.000 2.307 215 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 215 V C 2.724 178.706 176.094 -0.187 0.000 1.045 215 V CA 2.046 64.151 62.300 -0.324 0.000 1.024 215 V CB -0.993 30.632 31.823 -0.330 0.000 0.651 215 V HN 0.498 nan 8.190 nan 0.000 0.449 216 A N 0.438 123.167 122.820 -0.153 0.000 1.933 216 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 216 A C 2.257 179.789 177.584 -0.088 0.000 1.175 216 A CA 1.833 53.809 52.037 -0.101 0.000 0.628 216 A CB -1.016 17.938 19.000 -0.077 0.000 0.814 216 A HN 0.567 nan 8.150 nan 0.000 0.444 217 G N -2.021 106.724 108.800 -0.092 0.000 2.920 217 G HA2 0.174 4.134 3.960 -0.000 0.000 0.208 217 G HA3 0.174 4.134 3.960 -0.000 0.000 0.208 217 G C 0.398 175.253 174.900 -0.075 0.000 1.159 217 G CA 0.729 45.785 45.100 -0.073 0.000 0.784 217 G HN 0.530 nan 8.290 nan 0.000 0.535 218 C N 1.789 121.033 119.300 -0.093 0.000 2.281 218 C HA 0.615 5.074 4.460 -0.000 0.000 0.325 218 C C -1.387 173.553 174.990 -0.083 0.000 1.282 218 C CA -2.194 56.772 59.018 -0.087 0.000 1.640 218 C CB 1.569 29.247 27.740 -0.103 0.000 2.288 218 C HN 0.186 nan 8.230 nan 0.000 0.507 219 P HA 0.063 nan 4.420 nan 0.000 0.249 219 P C 0.016 177.271 177.300 -0.075 0.000 1.241 219 P CA 0.753 63.813 63.100 -0.067 0.000 0.781 219 P CB -0.276 31.393 31.700 -0.051 0.000 1.088 220 V N -5.852 114.011 119.914 -0.085 0.000 3.160 220 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 220 V C -3.140 172.878 176.094 -0.126 0.000 1.181 220 V CA -3.402 58.838 62.300 -0.101 0.000 1.047 220 V CB 1.293 33.072 31.823 -0.074 0.000 1.068 220 V HN -0.381 nan 8.190 nan 0.000 0.441 221 P HA 0.294 nan 4.420 nan 0.000 0.264 221 P C -0.668 176.581 177.300 -0.084 0.000 1.183 221 P CA 0.529 63.494 63.100 -0.224 0.000 0.763 221 P CB 0.169 31.558 31.700 -0.519 0.000 0.807 222 I N 3.149 123.691 120.570 -0.046 0.000 2.404 222 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 222 I C -0.260 175.908 176.117 0.084 0.000 0.992 222 I CA -0.899 60.407 61.300 0.010 0.000 1.149 222 I CB 1.929 39.912 38.000 -0.027 0.000 1.315 222 I HN -0.015 nan 8.210 nan 0.000 0.446 223 V N 6.799 126.762 119.914 0.083 0.000 2.628 223 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 223 V C -0.110 175.995 176.094 0.018 0.000 1.045 223 V CA -0.652 61.690 62.300 0.071 0.000 0.905 223 V CB 2.308 34.170 31.823 0.064 0.000 0.997 223 V HN 0.566 nan 8.190 nan 0.000 0.436 224 I N 2.016 122.586 120.570 0.001 0.000 2.498 224 I HA 0.930 5.099 4.170 -0.000 0.000 0.301 224 I C 0.261 176.312 176.117 -0.111 0.000 0.984 224 I CA -0.389 60.876 61.300 -0.057 0.000 1.204 224 I CB 1.635 39.603 38.000 -0.053 0.000 1.362 224 I HN 0.596 nan 8.210 nan 0.000 0.471 225 A N 3.780 126.469 122.820 -0.219 0.000 2.302 225 A HA 0.620 4.939 4.320 -0.000 0.000 0.285 225 A C 1.206 178.775 177.584 -0.024 0.000 1.105 225 A CA -0.026 51.901 52.037 -0.184 0.000 0.816 225 A CB 0.676 19.412 19.000 -0.441 0.000 1.067 225 A HN 1.054 nan 8.150 nan 0.000 0.489 226 G N 0.639 109.462 108.800 0.038 0.000 2.402 226 G HA2 0.402 4.361 3.960 -0.000 0.000 0.216 226 G HA3 0.402 4.361 3.960 -0.000 0.000 0.216 226 G C 1.159 176.135 174.900 0.125 0.000 1.162 226 G CA 0.991 46.124 45.100 0.055 0.000 0.777 226 G HN 2.341 nan 8.290 nan 0.000 0.539 227 G N -0.077 108.855 108.800 0.220 0.000 2.741 227 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.222 227 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.222 227 G C 0.093 175.067 174.900 0.123 0.000 1.364 227 G CA 0.006 45.250 45.100 0.239 0.000 0.866 227 G HN 1.077 nan 8.290 nan 0.000 0.555 228 K N -0.130 120.323 120.400 0.089 0.000 2.397 228 K HA 0.460 4.780 4.320 -0.000 0.000 0.265 228 K C 0.480 177.084 176.600 0.007 0.000 0.982 228 K CA 0.178 56.492 56.287 0.045 0.000 0.931 228 K CB 0.464 32.986 32.500 0.037 0.000 0.943 228 K HN 0.592 nan 8.250 nan 0.000 0.501 229 K N 2.219 122.607 120.400 -0.020 0.000 2.472 229 K HA 0.037 4.356 4.320 -0.000 0.000 0.280 229 K C -0.985 175.599 176.600 -0.027 0.000 1.028 229 K CA 0.533 56.795 56.287 -0.043 0.000 1.045 229 K CB -0.095 32.377 32.500 -0.047 0.000 0.902 229 K HN 0.604 nan 8.250 nan 0.000 0.478 230 L N 6.104 127.305 121.223 -0.037 0.000 2.303 230 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 230 L C -2.059 174.786 176.870 -0.040 0.000 1.011 230 L CA -2.888 51.933 54.840 -0.033 0.000 0.818 230 L CB 1.852 43.890 42.059 -0.034 0.000 1.326 230 L HN 0.564 nan 8.230 nan 0.000 0.435 231 P HA 0.021 nan 4.420 nan 0.000 0.265 231 P C -0.130 177.127 177.300 -0.072 0.000 1.193 231 P CA 0.073 63.151 63.100 -0.036 0.000 0.765 231 P CB 0.643 32.316 31.700 -0.044 0.000 0.823 232 E N 2.049 122.209 120.200 -0.065 0.000 2.114 232 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 232 E C 1.908 178.418 176.600 -0.150 0.000 1.008 232 E CA 1.513 57.819 56.400 -0.156 0.000 0.810 232 E CB -0.298 29.189 29.700 -0.355 0.000 0.739 232 E HN 0.373 nan 8.360 nan 0.000 0.456 233 R N 0.452 120.811 120.500 -0.236 0.000 2.092 233 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 233 R C 1.872 178.021 176.300 -0.251 0.000 1.119 233 R CA 1.422 57.254 56.100 -0.448 0.000 0.970 233 R CB 0.022 29.702 30.300 -1.033 0.000 0.864 233 R HN 0.242 nan 8.270 nan 0.000 0.440 234 E N -0.305 119.784 120.200 -0.186 0.000 2.106 234 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 234 E C 1.903 178.445 176.600 -0.097 0.000 0.984 234 E CA 0.994 57.321 56.400 -0.122 0.000 0.806 234 E CB -0.035 29.613 29.700 -0.087 0.000 0.750 234 E HN 0.405 nan 8.360 nan 0.000 0.458 235 A N 1.240 124.001 122.820 -0.097 0.000 1.902 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 235 A C 2.175 179.709 177.584 -0.084 0.000 1.181 235 A CA 1.056 53.042 52.037 -0.086 0.000 0.623 235 A CB -0.642 18.303 19.000 -0.091 0.000 0.818 235 A HN 0.139 nan 8.150 nan 0.000 0.443 236 L N -0.786 120.390 121.223 -0.079 0.000 2.131 236 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 236 L C 2.691 179.553 176.870 -0.014 0.000 1.092 236 L CA 1.141 55.961 54.840 -0.035 0.000 0.759 236 L CB -0.505 41.552 42.059 -0.003 0.000 0.903 236 L HN 0.380 nan 8.230 nan 0.000 0.435 237 E N 0.084 120.250 120.200 -0.056 0.000 2.031 237 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 237 E C 2.151 178.716 176.600 -0.057 0.000 0.994 237 E CA 1.378 57.753 56.400 -0.041 0.000 0.800 237 E CB -0.202 29.449 29.700 -0.082 0.000 0.752 237 E HN 0.420 nan 8.360 nan 0.000 0.447 238 M N 0.202 119.717 119.600 -0.141 0.000 2.088 238 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 238 M C 2.464 178.535 176.300 -0.383 0.000 1.071 238 M CA 1.765 56.871 55.300 -0.324 0.000 1.097 238 M CB -0.263 32.214 32.600 -0.204 0.000 1.315 238 M HN 0.206 nan 8.290 nan 0.000 0.406 239 C N -0.708 118.476 119.300 -0.193 0.000 2.413 239 C HA -0.230 4.229 4.460 -0.000 0.000 0.277 239 C C 2.258 177.165 174.990 -0.139 0.000 1.228 239 C CA 1.136 60.057 59.018 -0.161 0.000 1.731 239 C CB -1.638 26.057 27.740 -0.074 0.000 2.042 239 C HN 0.893 nan 8.230 nan 0.000 0.468 240 W N 1.197 122.381 121.300 -0.193 0.000 2.333 240 W HA -0.212 4.448 4.660 -0.000 0.000 0.316 240 W C 2.566 178.983 176.519 -0.169 0.000 1.215 240 W CA 1.776 59.036 57.345 -0.142 0.000 1.278 240 W CB -0.378 29.022 29.460 -0.100 0.000 1.154 240 W HN 0.301 nan 8.180 nan 0.000 0.486 241 Q N 0.240 120.073 119.800 0.056 0.000 2.030 241 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 241 Q C 2.373 178.187 176.000 -0.310 0.000 0.986 241 Q CA 2.162 57.903 55.803 -0.103 0.000 0.843 241 Q CB -1.557 27.052 28.738 -0.216 0.000 0.904 241 Q HN 0.457 nan 8.270 nan 0.000 0.420 242 A N 1.278 123.775 122.820 -0.538 0.000 1.865 242 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 242 A C 2.109 179.624 177.584 -0.116 0.000 1.191 242 A CA 1.489 53.298 52.037 -0.380 0.000 0.623 242 A CB -0.623 18.085 19.000 -0.486 0.000 0.826 242 A HN 0.279 nan 8.150 nan 0.000 0.444 243 I N 0.456 120.888 120.570 -0.230 0.000 2.118 243 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 243 I C 2.202 178.138 176.117 -0.302 0.000 1.070 243 I CA 2.313 63.469 61.300 -0.240 0.000 1.327 243 I CB -1.657 36.160 38.000 -0.304 0.000 1.034 243 I HN 0.447 nan 8.210 nan 0.000 0.405 244 D N 0.500 120.573 120.400 -0.544 0.000 2.182 244 D HA -0.224 4.415 4.640 -0.000 0.000 0.201 244 D C 1.959 178.123 176.300 -0.228 0.000 0.986 244 D CA 1.216 54.867 54.000 -0.581 0.000 0.847 244 D CB 0.030 40.161 40.800 -1.114 0.000 0.942 244 D HN 0.407 nan 8.370 nan 0.000 0.467 245 Q N -1.507 118.253 119.800 -0.066 0.000 2.320 245 Q HA 0.280 4.620 4.340 -0.000 0.000 0.201 245 Q C 0.936 176.995 176.000 0.099 0.000 0.910 245 Q CA 0.410 56.275 55.803 0.104 0.000 0.946 245 Q CB 0.913 29.856 28.738 0.341 0.000 1.062 245 Q HN 0.390 nan 8.270 nan 0.000 0.503 246 G N 0.017 108.837 108.800 0.033 0.000 2.192 246 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 246 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 246 G C 0.254 175.166 174.900 0.020 0.000 0.999 246 G CA -0.281 44.816 45.100 -0.005 0.000 0.659 246 G HN 0.478 nan 8.290 nan 0.000 0.503 247 A N 0.385 123.286 122.820 0.135 0.000 2.520 247 A HA 0.617 4.937 4.320 -0.000 0.000 0.235 247 A C 1.416 179.020 177.584 0.032 0.000 1.065 247 A CA 1.324 53.443 52.037 0.137 0.000 0.764 247 A CB 0.384 19.510 19.000 0.210 0.000 1.002 247 A HN 0.969 nan 8.150 nan 0.000 0.502 248 S N 0.257 115.984 115.700 0.044 0.000 2.556 248 S HA 0.467 4.936 4.470 -0.000 0.000 0.216 248 S C 0.670 175.361 174.600 0.151 0.000 0.970 248 S CA 0.512 58.746 58.200 0.058 0.000 0.912 248 S CB -0.197 62.991 63.200 -0.019 0.000 0.790 248 S HN 1.655 nan 8.310 nan 0.000 0.504 249 G N 0.616 109.461 108.800 0.075 0.000 2.321 249 G HA2 0.390 4.349 3.960 -0.000 0.000 0.298 249 G HA3 0.390 4.349 3.960 -0.000 0.000 0.298 249 G C -1.599 173.292 174.900 -0.016 0.000 1.385 249 G CA -0.195 44.912 45.100 0.012 0.000 0.856 249 G HN 0.595 nan 8.290 nan 0.000 0.584 250 V N -2.134 117.748 119.914 -0.053 0.000 2.823 250 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 250 V C -1.485 174.590 176.094 -0.033 0.000 1.072 250 V CA -0.772 61.499 62.300 -0.049 0.000 0.937 250 V CB 2.304 34.087 31.823 -0.066 0.000 1.013 250 V HN 0.867 nan 8.190 nan 0.000 0.430 251 D N 4.202 124.588 120.400 -0.024 0.000 2.404 251 D HA 0.435 5.075 4.640 -0.000 0.000 0.267 251 D C -0.495 175.825 176.300 0.033 0.000 1.194 251 D CA -0.257 53.745 54.000 0.004 0.000 0.910 251 D CB 1.058 41.848 40.800 -0.016 0.000 1.090 251 D HN 0.705 nan 8.370 nan 0.000 0.511 252 M N 1.372 121.002 119.600 0.050 0.000 2.274 252 M HA 0.494 4.973 4.480 -0.000 0.000 0.344 252 M C 1.169 177.544 176.300 0.125 0.000 1.161 252 M CA -0.036 55.295 55.300 0.051 0.000 1.126 252 M CB 1.976 34.578 32.600 0.003 0.000 1.522 252 M HN 0.412 nan 8.290 nan 0.000 0.461 253 G N 0.917 109.763 108.800 0.076 0.000 2.446 253 G HA2 0.155 4.115 3.960 -0.000 0.000 0.202 253 G HA3 0.155 4.115 3.960 -0.000 0.000 0.202 253 G C 1.088 175.464 174.900 -0.874 0.000 1.842 253 G CA -0.215 44.916 45.100 0.053 0.000 0.703 253 G HN 0.656 nan 8.290 nan 0.000 0.731 254 R N 0.759 120.733 120.500 -0.875 0.000 2.096 254 R HA -0.072 4.268 4.340 -0.000 0.000 0.240 254 R C 2.044 177.989 176.300 -0.592 0.000 1.139 254 R CA 1.463 56.977 56.100 -0.977 0.000 0.952 254 R CB -0.356 29.727 30.300 -0.360 0.000 0.854 254 R HN 0.239 nan 8.270 nan 0.000 0.436 255 N N 0.411 118.921 118.700 -0.317 0.000 2.585 255 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 255 N C 1.522 176.931 175.510 -0.168 0.000 1.102 255 N CA 0.987 53.923 53.050 -0.189 0.000 0.920 255 N CB 0.156 38.575 38.487 -0.113 0.000 0.963 255 N HN 0.333 nan 8.380 nan 0.000 0.447 256 I N -0.641 119.800 120.570 -0.215 0.000 3.132 256 I HA -0.066 4.104 4.170 -0.000 0.000 0.255 256 I C 1.533 177.617 176.117 -0.055 0.000 1.118 256 I CA 0.195 61.444 61.300 -0.085 0.000 1.463 256 I CB -0.165 37.843 38.000 0.013 0.000 1.356 256 I HN -0.077 nan 8.210 nan 0.000 0.463 257 F N 0.666 120.622 119.950 0.010 0.000 2.661 257 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 257 F C 1.900 177.680 175.800 -0.033 0.000 1.137 257 F CA 0.497 58.485 58.000 -0.021 0.000 1.454 257 F CB -1.028 37.951 39.000 -0.035 0.000 1.103 257 F HN 0.028 nan 8.300 nan 0.000 0.577 258 Q N 0.480 120.233 119.800 -0.078 0.000 2.319 258 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 258 Q C 0.850 176.838 176.000 -0.021 0.000 0.896 258 Q CA -0.065 55.732 55.803 -0.011 0.000 0.942 258 Q CB 0.326 29.017 28.738 -0.078 0.000 1.083 258 Q HN 0.410 nan 8.270 nan 0.000 0.510 259 S N 0.197 115.884 115.700 -0.022 0.000 2.593 259 S HA -0.002 4.468 4.470 -0.000 0.000 0.269 259 S C 0.604 175.201 174.600 -0.004 0.000 1.334 259 S CA -0.491 57.718 58.200 0.015 0.000 1.015 259 S CB 0.783 64.012 63.200 0.049 0.000 0.912 259 S HN 0.110 nan 8.310 nan 0.000 0.541 260 D N 0.575 120.956 120.400 -0.031 0.000 2.277 260 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 260 D C 0.056 176.010 176.300 -0.577 0.000 0.962 260 D CA 1.027 54.860 54.000 -0.278 0.000 0.865 260 D CB -0.054 40.552 40.800 -0.324 0.000 0.939 260 D HN 0.610 nan 8.370 nan 0.000 0.510 261 H N -0.324 118.811 119.070 0.108 0.000 2.380 261 H HA 0.159 4.715 4.556 -0.000 0.000 0.231 261 H C -1.702 173.701 175.328 0.124 0.000 1.415 261 H CA -1.250 54.846 56.048 0.080 0.000 1.433 261 H CB 1.627 31.391 29.762 0.002 0.000 1.544 261 H HN 0.030 nan 8.280 nan 0.000 0.503 262 P HA -0.144 nan 4.420 nan 0.000 0.215 262 P C 1.686 179.030 177.300 0.074 0.000 1.153 262 P CA 0.646 63.803 63.100 0.094 0.000 0.853 262 P CB 0.521 32.257 31.700 0.061 0.000 0.788 263 V N 0.720 120.647 119.914 0.023 0.000 2.407 263 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 263 V C 2.832 178.878 176.094 -0.081 0.000 1.055 263 V CA 2.194 64.427 62.300 -0.112 0.000 1.049 263 V CB -1.708 30.001 31.823 -0.189 0.000 0.662 263 V HN 0.112 nan 8.190 nan 0.000 0.455 264 A N -0.534 122.308 122.820 0.037 0.000 1.898 264 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 264 A C 2.154 179.886 177.584 0.247 0.000 1.181 264 A CA 2.254 54.344 52.037 0.089 0.000 0.620 264 A CB -0.545 18.452 19.000 -0.004 0.000 0.819 264 A HN 0.454 nan 8.150 nan 0.000 0.442 265 M N -0.227 119.556 119.600 0.306 0.000 2.108 265 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 265 M C 2.060 178.407 176.300 0.078 0.000 1.066 265 M CA 1.797 57.186 55.300 0.149 0.000 1.107 265 M CB -0.704 31.926 32.600 0.050 0.000 1.356 265 M HN 0.438 nan 8.290 nan 0.000 0.406 266 M N -0.641 119.000 119.600 0.069 0.000 2.117 266 M HA -0.257 4.223 4.480 -0.000 0.000 0.262 266 M C 2.035 178.380 176.300 0.075 0.000 1.065 266 M CA 1.807 57.147 55.300 0.068 0.000 1.114 266 M CB -0.564 32.083 32.600 0.078 0.000 1.361 266 M HN 0.201 nan 8.290 nan 0.000 0.408 267 K N 0.355 120.787 120.400 0.053 0.000 2.097 267 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 267 K C 2.114 178.777 176.600 0.105 0.000 1.049 267 K CA 1.402 57.734 56.287 0.074 0.000 0.933 267 K CB -0.271 32.250 32.500 0.034 0.000 0.717 267 K HN 0.304 nan 8.250 nan 0.000 0.442 268 A N 0.980 123.865 122.820 0.108 0.000 1.873 268 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 268 A C 2.365 180.003 177.584 0.090 0.000 1.186 268 A CA 1.322 53.426 52.037 0.112 0.000 0.616 268 A CB -0.656 18.418 19.000 0.124 0.000 0.823 268 A HN 0.064 nan 8.150 nan 0.000 0.442 269 V N 0.211 120.163 119.914 0.063 0.000 2.407 269 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 269 V C 2.640 178.756 176.094 0.038 0.000 1.055 269 V CA 2.185 64.506 62.300 0.035 0.000 1.049 269 V CB -0.878 30.956 31.823 0.017 0.000 0.662 269 V HN 0.610 nan 8.190 nan 0.000 0.455 270 Q N -0.395 119.455 119.800 0.083 0.000 2.079 270 Q HA -0.159 4.180 4.340 -0.000 0.000 0.200 270 Q C 2.469 178.533 176.000 0.107 0.000 0.974 270 Q CA 1.675 57.549 55.803 0.118 0.000 0.840 270 Q CB -0.353 28.498 28.738 0.188 0.000 0.898 270 Q HN 0.681 nan 8.270 nan 0.000 0.430 271 A N 0.395 123.318 122.820 0.172 0.000 1.933 271 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 271 A C 2.317 179.992 177.584 0.151 0.000 1.175 271 A CA 1.282 53.461 52.037 0.236 0.000 0.628 271 A CB -0.603 18.521 19.000 0.207 0.000 0.814 271 A HN 0.204 nan 8.150 nan 0.000 0.444 272 V N -0.753 119.223 119.914 0.102 0.000 2.358 272 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 272 V C 2.518 178.597 176.094 -0.025 0.000 1.047 272 V CA 1.986 64.341 62.300 0.091 0.000 1.035 272 V CB -0.537 31.344 31.823 0.096 0.000 0.658 272 V HN 0.369 nan 8.190 nan 0.000 0.452 273 V N -0.967 118.880 119.914 -0.112 0.000 2.379 273 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 273 V C 2.257 178.135 176.094 -0.360 0.000 1.035 273 V CA 1.667 63.807 62.300 -0.266 0.000 1.035 273 V CB -0.608 31.004 31.823 -0.352 0.000 0.673 273 V HN 0.592 nan 8.190 nan 0.000 0.457 274 H N -1.373 117.563 119.070 -0.223 0.000 2.516 274 H HA 0.173 4.728 4.556 -0.000 0.000 0.284 274 H C 1.219 176.344 175.328 -0.338 0.000 0.999 274 H CA 0.970 56.796 56.048 -0.370 0.000 1.303 274 H CB 0.340 29.728 29.762 -0.623 0.000 1.452 274 H HN 0.485 nan 8.280 nan 0.000 0.530 275 H N 0.389 119.539 119.070 0.134 0.000 2.581 275 H HA 0.147 4.703 4.556 -0.000 0.000 0.275 275 H C 0.288 175.664 175.328 0.081 0.000 1.126 275 H CA -0.370 55.737 56.048 0.100 0.000 1.097 275 H CB 0.324 30.144 29.762 0.097 0.000 1.626 275 H HN 0.170 nan 8.280 nan 0.000 0.565 276 N N 1.458 120.241 118.700 0.137 0.000 2.681 276 N HA -0.173 4.566 4.740 -0.000 0.000 0.250 276 N C -0.044 175.584 175.510 0.197 0.000 1.133 276 N CA 0.732 53.857 53.050 0.126 0.000 0.732 276 N CB -0.513 38.036 38.487 0.105 0.000 1.107 276 N HN 0.461 nan 8.380 nan 0.000 0.559 277 E N 0.646 120.971 120.200 0.209 0.000 2.415 277 E HA 0.041 4.390 4.350 -0.000 0.000 0.262 277 E C 0.941 177.717 176.600 0.294 0.000 1.038 277 E CA 0.301 56.825 56.400 0.208 0.000 0.921 277 E CB 0.476 30.283 29.700 0.178 0.000 0.950 277 E HN 0.392 nan 8.360 nan 0.000 0.438 278 T N -1.294 113.368 114.554 0.180 0.000 2.868 278 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 278 T C 1.345 176.017 174.700 -0.048 0.000 1.028 278 T CA -0.219 61.886 62.100 0.009 0.000 1.059 278 T CB 1.308 70.109 68.868 -0.110 0.000 0.991 278 T HN 0.387 nan 8.240 nan 0.000 0.531 279 A N 1.624 124.260 122.820 -0.306 0.000 1.903 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 279 A C 2.052 179.606 177.584 -0.049 0.000 1.191 279 A CA 2.075 54.019 52.037 -0.154 0.000 0.638 279 A CB -1.084 17.747 19.000 -0.282 0.000 0.823 279 A HN 0.931 nan 8.150 nan 0.000 0.451 280 D N -0.722 119.627 120.400 -0.084 0.000 2.078 280 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 280 D C 2.214 178.558 176.300 0.073 0.000 0.990 280 D CA 1.041 55.043 54.000 0.005 0.000 0.827 280 D CB -0.398 40.380 40.800 -0.037 0.000 0.975 280 D HN 0.252 nan 8.370 nan 0.000 0.451 281 R N 0.862 121.386 120.500 0.040 0.000 2.103 281 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 281 R C 2.222 178.573 176.300 0.085 0.000 1.142 281 R CA 1.152 57.285 56.100 0.057 0.000 0.960 281 R CB -0.875 29.456 30.300 0.051 0.000 0.858 281 R HN 0.164 nan 8.270 nan 0.000 0.439 282 A N 0.354 123.236 122.820 0.105 0.000 1.908 282 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 282 A C 2.097 179.783 177.584 0.169 0.000 1.181 282 A CA 1.420 53.534 52.037 0.129 0.000 0.627 282 A CB -0.832 18.246 19.000 0.130 0.000 0.818 282 A HN 0.400 nan 8.150 nan 0.000 0.445 283 Y N 0.803 121.132 120.300 0.048 0.000 2.224 283 Y HA -0.179 4.370 4.550 -0.000 0.000 0.289 283 Y C 2.232 178.208 175.900 0.127 0.000 1.146 283 Y CA 2.096 60.249 58.100 0.088 0.000 1.182 283 Y CB -0.304 38.177 38.460 0.035 0.000 0.983 283 Y HN 0.512 nan 8.280 nan 0.000 0.524 284 E N -0.429 119.800 120.200 0.048 0.000 2.106 284 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 284 E C 2.230 178.789 176.600 -0.069 0.000 0.984 284 E CA 0.899 57.269 56.400 -0.049 0.000 0.806 284 E CB -0.310 29.392 29.700 0.004 0.000 0.750 284 E HN 0.342 nan 8.360 nan 0.000 0.458 285 L N 0.633 121.854 121.223 -0.003 0.000 2.042 285 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 285 L C 2.328 179.187 176.870 -0.017 0.000 1.076 285 L CA 1.859 56.700 54.840 0.001 0.000 0.749 285 L CB -0.614 41.476 42.059 0.050 0.000 0.893 285 L HN 0.255 nan 8.230 nan 0.000 0.432 286 Y N 0.628 120.849 120.300 -0.132 0.000 2.128 286 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 286 Y C 2.513 178.257 175.900 -0.261 0.000 1.154 286 Y CA 1.848 59.843 58.100 -0.174 0.000 1.149 286 Y CB -0.539 37.817 38.460 -0.174 0.000 0.976 286 Y HN 0.127 nan 8.280 nan 0.000 0.505 287 L N 0.095 121.024 121.223 -0.491 0.000 2.131 287 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 287 L C 2.329 178.954 176.870 -0.408 0.000 1.092 287 L CA 1.557 56.059 54.840 -0.563 0.000 0.759 287 L CB -0.776 41.026 42.059 -0.429 0.000 0.903 287 L HN 0.369 nan 8.230 nan 0.000 0.435 288 S N -1.667 113.867 115.700 -0.277 0.000 2.660 288 S HA 0.070 4.540 4.470 -0.000 0.000 0.228 288 S C 0.345 174.817 174.600 -0.212 0.000 0.966 288 S CA 0.081 58.160 58.200 -0.202 0.000 0.940 288 S CB -0.175 62.950 63.200 -0.125 0.000 0.773 288 S HN 0.387 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.016 120.200 -0.306 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 289 E CB 0.000 29.586 29.700 -0.189 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440