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 2fk5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RARLYAAFRQ VGEDLFAQGL ISATAGNFSV RTKGGFLITK SGVQKARLTP DATA SEQUENCE EDLLEVPLEG PIPEGASVES VVHREVYRRT GARALVHAHP RVAVALSFHL DATA SEQUENCE SRLRPLDLEG QHYLKEVPVL APKTVSATEE AALSVAEALR EHRACLLRGH DATA SEQUENCE GAFAVGLKEA PEEALLEAYG LMTTLEESAQ ILLYHRLWQG AGPA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.365 176.300 0.108 0.000 0.893 2 R CA 0.000 56.139 56.100 0.066 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 A N 1.903 124.780 122.820 0.094 0.000 1.873 3 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 3 A C 2.061 179.742 177.584 0.162 0.000 1.193 3 A CA 1.887 54.007 52.037 0.137 0.000 0.629 3 A CB -0.537 18.517 19.000 0.091 0.000 0.826 3 A HN 0.299 nan 8.150 nan 0.000 0.447 4 R N -1.356 119.208 120.500 0.107 0.000 2.081 4 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 4 R C 2.145 178.511 176.300 0.110 0.000 1.131 4 R CA 1.437 57.588 56.100 0.085 0.000 0.960 4 R CB -0.569 29.767 30.300 0.061 0.000 0.856 4 R HN 0.496 nan 8.270 nan 0.000 0.436 5 L N 0.223 121.537 121.223 0.153 0.000 2.046 5 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 5 L C 2.144 179.218 176.870 0.340 0.000 1.077 5 L CA 1.692 56.671 54.840 0.232 0.000 0.747 5 L CB -0.822 41.378 42.059 0.235 0.000 0.896 5 L HN 0.156 nan 8.230 nan 0.000 0.432 6 Y N 0.425 120.814 120.300 0.149 0.000 2.207 6 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 6 Y C 2.295 178.300 175.900 0.176 0.000 1.156 6 Y CA 1.598 59.769 58.100 0.119 0.000 1.182 6 Y CB -0.831 37.642 38.460 0.021 0.000 0.979 6 Y HN 0.230 nan 8.280 nan 0.000 0.521 7 A N 0.935 123.674 122.820 -0.135 0.000 1.908 7 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 7 A C 2.507 179.994 177.584 -0.162 0.000 1.181 7 A CA 2.160 54.053 52.037 -0.241 0.000 0.627 7 A CB -1.553 17.407 19.000 -0.067 0.000 0.818 7 A HN 0.661 nan 8.150 nan 0.000 0.445 8 A N -1.189 121.613 122.820 -0.030 0.000 1.902 8 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 8 A C 1.967 179.494 177.584 -0.095 0.000 1.181 8 A CA 1.563 53.559 52.037 -0.070 0.000 0.623 8 A CB -0.748 18.232 19.000 -0.033 0.000 0.818 8 A HN 0.454 nan 8.150 nan 0.000 0.443 9 F N -0.343 119.564 119.950 -0.072 0.000 2.102 9 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 9 F C 2.486 178.276 175.800 -0.016 0.000 1.105 9 F CA 1.862 59.906 58.000 0.074 0.000 1.239 9 F CB -0.362 38.785 39.000 0.244 0.000 0.991 9 F HN 0.177 nan 8.300 nan 0.000 0.474 10 R N 0.362 120.837 120.500 -0.041 0.000 2.083 10 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 10 R C 2.290 178.518 176.300 -0.121 0.000 1.137 10 R CA 1.947 57.958 56.100 -0.148 0.000 0.951 10 R CB -0.475 29.538 30.300 -0.477 0.000 0.851 10 R HN 0.369 nan 8.270 nan 0.000 0.434 11 Q N -0.104 119.583 119.800 -0.188 0.000 2.050 11 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 11 Q C 2.049 177.848 176.000 -0.335 0.000 0.980 11 Q CA 1.966 57.634 55.803 -0.226 0.000 0.840 11 Q CB 0.103 28.699 28.738 -0.237 0.000 0.898 11 Q HN 0.277 nan 8.270 nan 0.000 0.424 12 V N 0.199 119.845 119.914 -0.447 0.000 2.343 12 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 12 V C 2.253 178.080 176.094 -0.444 0.000 1.051 12 V CA 1.907 63.801 62.300 -0.677 0.000 1.036 12 V CB -1.165 30.150 31.823 -0.846 0.000 0.654 12 V HN 0.628 nan 8.190 nan 0.000 0.451 13 G N -0.576 108.100 108.800 -0.207 0.000 2.421 13 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 13 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 13 G C 1.460 176.419 174.900 0.098 0.000 1.171 13 G CA 0.875 46.067 45.100 0.152 0.000 0.775 13 G HN 0.566 nan 8.290 nan 0.000 0.543 14 E N 0.518 120.730 120.200 0.021 0.000 2.077 14 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 14 E C 2.117 178.767 176.600 0.083 0.000 0.989 14 E CA 1.191 57.625 56.400 0.057 0.000 0.800 14 E CB -0.075 29.624 29.700 -0.001 0.000 0.746 14 E HN 0.298 nan 8.360 nan 0.000 0.452 15 D N 0.591 120.963 120.400 -0.047 0.000 2.149 15 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 15 D C 2.080 178.456 176.300 0.128 0.000 0.972 15 D CA 0.581 54.572 54.000 -0.014 0.000 0.835 15 D CB -0.125 40.541 40.800 -0.223 0.000 0.966 15 D HN 0.128 nan 8.370 nan 0.000 0.476 16 L N -0.242 121.065 121.223 0.141 0.000 2.046 16 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 16 L C 2.310 179.277 176.870 0.161 0.000 1.077 16 L CA 0.782 55.734 54.840 0.187 0.000 0.747 16 L CB -0.344 41.812 42.059 0.162 0.000 0.896 16 L HN -0.012 nan 8.230 nan 0.000 0.432 17 F N 0.887 120.873 119.950 0.061 0.000 2.075 17 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 17 F C 2.480 178.304 175.800 0.040 0.000 1.113 17 F CA 1.289 59.320 58.000 0.053 0.000 1.218 17 F CB -0.412 38.619 39.000 0.052 0.000 0.984 17 F HN -0.010 nan 8.300 nan 0.000 0.472 18 A N -0.088 122.762 122.820 0.049 0.000 1.948 18 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 18 A C 2.021 179.533 177.584 -0.120 0.000 1.177 18 A CA 2.077 54.080 52.037 -0.057 0.000 0.636 18 A CB -0.901 18.137 19.000 0.064 0.000 0.815 18 A HN 0.678 nan 8.150 nan 0.000 0.449 19 Q N -1.759 118.006 119.800 -0.058 0.000 2.365 19 Q HA 0.305 4.645 4.340 -0.000 0.000 0.203 19 Q C 1.012 176.961 176.000 -0.085 0.000 0.929 19 Q CA 0.290 56.064 55.803 -0.049 0.000 0.948 19 Q CB 0.152 28.892 28.738 0.004 0.000 1.043 19 Q HN 0.889 nan 8.270 nan 0.000 0.505 20 G N 0.885 109.589 108.800 -0.161 0.000 2.153 20 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 20 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 20 G C 0.569 175.428 174.900 -0.068 0.000 0.994 20 G CA 0.233 45.240 45.100 -0.154 0.000 0.698 20 G HN 0.396 nan 8.290 nan 0.000 0.521 21 L N -0.345 120.860 121.223 -0.030 0.000 2.418 21 L HA 0.387 4.727 4.340 -0.000 0.000 0.218 21 L C 1.572 178.469 176.870 0.045 0.000 1.125 21 L CA 1.160 55.996 54.840 -0.006 0.000 0.835 21 L CB -0.190 41.860 42.059 -0.016 0.000 0.953 21 L HN 0.648 nan 8.230 nan 0.000 0.454 22 I N -5.364 115.258 120.570 0.086 0.000 3.102 22 I HA 0.632 4.802 4.170 -0.000 0.000 0.310 22 I C -1.083 175.162 176.117 0.214 0.000 1.246 22 I CA -0.544 60.850 61.300 0.157 0.000 0.979 22 I CB 2.455 40.585 38.000 0.216 0.000 1.267 22 I HN -0.345 nan 8.210 nan 0.000 0.451 23 S N 1.763 117.599 115.700 0.226 0.000 2.537 23 S HA 0.849 5.319 4.470 -0.000 0.000 0.271 23 S C 0.033 174.757 174.600 0.207 0.000 1.148 23 S CA 0.132 58.531 58.200 0.332 0.000 0.868 23 S CB 1.560 64.870 63.200 0.184 0.000 1.115 23 S HN 1.965 nan 8.310 nan 0.000 0.461 24 A N 1.862 124.802 122.820 0.201 0.000 5.277 24 A HA -0.272 4.048 4.320 -0.000 0.000 0.304 24 A C 1.483 179.097 177.584 0.050 0.000 1.976 24 A CA 2.123 54.207 52.037 0.078 0.000 0.715 24 A CB -2.349 16.688 19.000 0.063 0.000 1.275 24 A HN 1.942 nan 8.150 nan 0.000 0.367 25 T N -1.363 113.215 114.554 0.039 0.000 3.092 25 T HA 0.648 4.998 4.350 -0.000 0.000 0.258 25 T C 0.596 175.325 174.700 0.048 0.000 1.031 25 T CA 1.311 63.433 62.100 0.036 0.000 0.925 25 T CB -0.461 68.421 68.868 0.024 0.000 1.036 25 T HN 2.231 nan 8.240 nan 0.000 0.544 26 A N 0.774 123.615 122.820 0.035 0.000 2.462 26 A HA 0.662 4.982 4.320 -0.000 0.000 0.243 26 A C 1.158 178.826 177.584 0.140 0.000 1.076 26 A CA 0.305 52.344 52.037 0.004 0.000 0.773 26 A CB -0.890 17.980 19.000 -0.217 0.000 1.010 26 A HN 1.680 nan 8.150 nan 0.000 0.493 27 G N 1.203 110.154 108.800 0.251 0.000 2.746 27 G HA2 0.296 4.256 3.960 -0.000 0.000 0.685 27 G HA3 0.296 4.256 3.960 -0.000 0.000 0.685 27 G C -0.866 174.117 174.900 0.138 0.000 1.350 27 G CA -0.126 45.049 45.100 0.125 0.000 0.837 27 G HN 2.473 nan 8.290 nan 0.000 0.564 28 N N -1.762 117.034 118.700 0.159 0.000 3.265 28 N HA 0.805 5.545 4.740 -0.000 0.000 0.235 28 N C -0.796 174.849 175.510 0.225 0.000 1.343 28 N CA -0.652 52.406 53.050 0.014 0.000 0.904 28 N CB 1.101 39.643 38.487 0.093 0.000 1.492 28 N HN 1.420 nan 8.380 nan 0.000 0.504 29 F N -1.959 118.145 119.950 0.257 0.000 2.662 29 F HA 0.933 5.460 4.527 -0.000 0.000 0.312 29 F C -0.497 175.521 175.800 0.363 0.000 1.113 29 F CA -0.944 57.233 58.000 0.295 0.000 0.951 29 F CB 1.770 40.835 39.000 0.108 0.000 1.344 29 F HN 0.810 nan 8.300 nan 0.000 0.462 30 S N 0.127 116.191 115.700 0.607 0.000 2.625 30 S HA 0.902 5.372 4.470 -0.000 0.000 0.271 30 S C -1.408 173.508 174.600 0.527 0.000 1.161 30 S CA -0.361 58.228 58.200 0.648 0.000 0.820 30 S CB 1.576 65.225 63.200 0.748 0.000 1.137 30 S HN 1.864 nan 8.310 nan 0.000 0.470 31 V N -1.289 118.945 119.914 0.533 0.000 2.925 31 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 31 V C -0.482 175.693 176.094 0.135 0.000 1.104 31 V CA -1.133 61.363 62.300 0.327 0.000 0.954 31 V CB 1.548 33.543 31.823 0.285 0.000 1.022 31 V HN 1.162 nan 8.190 nan 0.000 0.427 32 R N 2.592 123.031 120.500 -0.102 0.000 2.442 32 R HA 0.627 4.967 4.340 -0.000 0.000 0.291 32 R C 0.292 176.551 176.300 -0.069 0.000 1.069 32 R CA 1.066 56.966 56.100 -0.332 0.000 1.022 32 R CB 0.608 30.732 30.300 -0.295 0.000 0.976 32 R HN 1.250 nan 8.270 nan 0.000 0.443 33 T N -0.017 114.509 114.554 -0.047 0.000 2.910 33 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 33 T C 0.697 175.392 174.700 -0.008 0.000 1.050 33 T CA -0.975 61.126 62.100 0.001 0.000 1.011 33 T CB 1.451 70.326 68.868 0.012 0.000 1.195 33 T HN 0.549 nan 8.240 nan 0.000 0.540 34 K N 0.268 120.669 120.400 0.002 0.000 2.032 34 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 34 K C 2.297 178.897 176.600 -0.000 0.000 1.048 34 K CA 1.749 58.037 56.287 0.002 0.000 0.927 34 K CB -0.752 31.750 32.500 0.004 0.000 0.712 34 K HN 0.784 nan 8.250 nan 0.000 0.441 35 G N -0.489 108.305 108.800 -0.009 0.000 2.572 35 G HA2 0.139 4.098 3.960 -0.000 0.000 0.216 35 G HA3 0.139 4.098 3.960 -0.000 0.000 0.216 35 G C 0.696 175.592 174.900 -0.006 0.000 1.133 35 G CA 0.777 45.870 45.100 -0.013 0.000 0.791 35 G HN 0.509 nan 8.290 nan 0.000 0.538 36 G N -0.464 108.336 108.800 0.000 0.000 2.307 36 G HA2 0.387 4.347 3.960 -0.000 0.000 0.077 36 G HA3 0.387 4.347 3.960 -0.000 0.000 0.077 36 G C -0.807 174.152 174.900 0.098 0.000 0.867 36 G CA -0.106 45.033 45.100 0.065 0.000 1.246 36 G HN 0.818 nan 8.290 nan 0.000 0.489 37 F N -0.680 119.221 119.950 -0.082 0.000 2.631 37 F HA 0.866 5.393 4.527 -0.000 0.000 0.308 37 F C -1.416 174.400 175.800 0.027 0.000 1.097 37 F CA -1.441 56.501 58.000 -0.097 0.000 0.952 37 F CB 1.959 40.880 39.000 -0.132 0.000 1.307 37 F HN 0.502 nan 8.300 nan 0.000 0.450 38 L N 4.388 125.729 121.223 0.196 0.000 2.287 38 L HA 0.703 5.043 4.340 -0.000 0.000 0.287 38 L C -1.182 175.870 176.870 0.302 0.000 1.022 38 L CA -0.617 54.284 54.840 0.102 0.000 0.814 38 L CB 1.083 43.191 42.059 0.082 0.000 1.217 38 L HN 0.839 nan 8.230 nan 0.000 0.420 39 I N 2.745 123.403 120.570 0.147 0.000 2.892 39 I HA 0.513 4.683 4.170 -0.000 0.000 0.306 39 I C -0.089 176.046 176.117 0.029 0.000 1.078 39 I CA -0.560 60.865 61.300 0.208 0.000 1.032 39 I CB 2.496 40.623 38.000 0.212 0.000 1.229 39 I HN 0.770 nan 8.210 nan 0.000 0.435 40 T N 2.171 116.716 114.554 -0.015 0.000 2.926 40 T HA 0.248 4.598 4.350 -0.000 0.000 0.307 40 T C -0.025 174.623 174.700 -0.086 0.000 1.059 40 T CA -0.540 61.489 62.100 -0.119 0.000 1.122 40 T CB 0.519 69.203 68.868 -0.306 0.000 0.972 40 T HN 0.484 nan 8.240 nan 0.000 0.545 41 K N 1.313 121.668 120.400 -0.075 0.000 2.138 41 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 41 K C 0.703 177.284 176.600 -0.033 0.000 1.015 41 K CA -0.541 55.717 56.287 -0.049 0.000 0.917 41 K CB 0.650 33.121 32.500 -0.048 0.000 1.021 41 K HN 0.675 nan 8.250 nan 0.000 0.485 42 S N 0.044 115.737 115.700 -0.012 0.000 2.564 42 S HA 0.261 4.731 4.470 -0.000 0.000 0.278 42 S C 1.008 175.611 174.600 0.004 0.000 1.333 42 S CA 0.666 58.871 58.200 0.008 0.000 1.048 42 S CB 0.135 63.348 63.200 0.021 0.000 0.900 42 S HN 0.813 nan 8.310 nan 0.000 0.505 43 G N 2.115 110.923 108.800 0.014 0.000 2.166 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 43 G C 0.257 175.157 174.900 0.001 0.000 0.986 43 G CA 0.479 45.585 45.100 0.011 0.000 0.683 43 G HN 1.644 nan 8.290 nan 0.000 0.527 44 V N -3.116 116.793 119.914 -0.008 0.000 2.997 44 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 44 V C 0.391 176.479 176.094 -0.010 0.000 1.066 44 V CA -1.239 61.053 62.300 -0.013 0.000 1.039 44 V CB 1.617 33.428 31.823 -0.020 0.000 1.081 44 V HN 0.160 nan 8.190 nan 0.000 0.467 45 Q N 1.570 121.360 119.800 -0.016 0.000 2.369 45 Q HA 0.254 4.594 4.340 -0.000 0.000 0.247 45 Q C 0.475 176.469 176.000 -0.009 0.000 1.083 45 Q CA -0.131 55.653 55.803 -0.031 0.000 0.905 45 Q CB 1.172 29.870 28.738 -0.066 0.000 1.305 45 Q HN 0.766 nan 8.270 nan 0.000 0.465 46 K N 1.547 121.964 120.400 0.027 0.000 2.147 46 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 46 K C 1.679 178.360 176.600 0.135 0.000 1.049 46 K CA 1.373 57.728 56.287 0.114 0.000 0.936 46 K CB -0.113 32.507 32.500 0.200 0.000 0.722 46 K HN 0.572 nan 8.250 nan 0.000 0.446 47 A N 0.634 123.454 122.820 -0.000 0.000 2.168 47 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 47 A C 0.878 178.418 177.584 -0.074 0.000 1.152 47 A CA 0.871 52.861 52.037 -0.079 0.000 0.716 47 A CB -0.079 18.624 19.000 -0.495 0.000 0.794 47 A HN 0.191 nan 8.150 nan 0.000 0.465 48 R N -0.485 119.987 120.500 -0.047 0.000 2.711 48 R HA 0.380 4.720 4.340 -0.000 0.000 0.350 48 R C -1.104 175.226 176.300 0.051 0.000 1.146 48 R CA -0.278 55.813 56.100 -0.013 0.000 1.190 48 R CB 0.387 30.653 30.300 -0.056 0.000 1.312 48 R HN 0.285 nan 8.270 nan 0.000 0.635 49 L N 1.313 122.601 121.223 0.109 0.000 2.461 49 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 49 L C 0.920 177.968 176.870 0.298 0.000 1.197 49 L CA 0.451 55.398 54.840 0.179 0.000 0.836 49 L CB 0.635 42.841 42.059 0.245 0.000 1.105 49 L HN 0.296 nan 8.230 nan 0.000 0.477 50 T N -1.449 113.228 114.554 0.205 0.000 2.924 50 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 50 T C -2.196 172.426 174.700 -0.130 0.000 1.045 50 T CA -2.017 60.116 62.100 0.055 0.000 1.015 50 T CB 2.025 70.872 68.868 -0.036 0.000 1.103 50 T HN 0.231 nan 8.240 nan 0.000 0.496 51 P HA -0.150 nan 4.420 nan 0.000 0.217 51 P C 1.460 178.621 177.300 -0.232 0.000 1.148 51 P CA 0.996 63.808 63.100 -0.480 0.000 0.828 51 P CB 0.065 31.418 31.700 -0.578 0.000 0.783 52 E N -0.916 119.176 120.200 -0.181 0.000 2.478 52 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 52 E C 0.439 176.982 176.600 -0.095 0.000 1.046 52 E CA 0.908 57.234 56.400 -0.123 0.000 0.870 52 E CB -0.781 28.860 29.700 -0.099 0.000 0.818 52 E HN 0.277 nan 8.360 nan 0.000 0.527 53 D N 0.867 121.218 120.400 -0.083 0.000 2.340 53 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 53 D C 0.280 176.526 176.300 -0.089 0.000 1.039 53 D CA 0.221 54.185 54.000 -0.060 0.000 0.866 53 D CB 0.346 41.136 40.800 -0.016 0.000 0.913 53 D HN 0.216 nan 8.370 nan 0.000 0.523 54 L N 0.861 122.005 121.223 -0.131 0.000 2.346 54 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 54 L C -0.824 175.953 176.870 -0.155 0.000 1.007 54 L CA -1.272 53.458 54.840 -0.183 0.000 0.818 54 L CB 1.750 43.613 42.059 -0.328 0.000 1.284 54 L HN -0.219 nan 8.230 nan 0.000 0.424 55 L N -0.737 120.400 121.223 -0.144 0.000 2.445 55 L HA 0.618 4.958 4.340 -0.000 0.000 0.262 55 L C -0.650 176.118 176.870 -0.170 0.000 0.974 55 L CA -0.729 54.028 54.840 -0.138 0.000 0.822 55 L CB 1.639 43.629 42.059 -0.115 0.000 1.339 55 L HN 0.489 nan 8.230 nan 0.000 0.409 56 E N 1.039 121.134 120.200 -0.174 0.000 2.283 56 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 56 E C -1.326 175.089 176.600 -0.307 0.000 1.027 56 E CA -0.624 55.641 56.400 -0.226 0.000 0.843 56 E CB 1.494 31.102 29.700 -0.153 0.000 1.062 56 E HN 0.614 nan 8.360 nan 0.000 0.401 57 V N 6.673 126.254 119.914 -0.555 0.000 2.540 57 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 57 V C -2.171 173.650 176.094 -0.455 0.000 1.035 57 V CA -1.759 60.186 62.300 -0.592 0.000 0.873 57 V CB 1.556 32.782 31.823 -0.994 0.000 0.992 57 V HN 0.723 nan 8.190 nan 0.000 0.428 58 P HA 0.310 nan 4.420 nan 0.000 0.277 58 P C 0.575 177.933 177.300 0.097 0.000 1.240 58 P CA -0.353 62.724 63.100 -0.038 0.000 0.798 58 P CB 1.586 33.274 31.700 -0.020 0.000 0.979 59 L N -0.358 120.958 121.223 0.155 0.000 2.465 59 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 59 L C 1.192 178.148 176.870 0.143 0.000 1.145 59 L CA 1.149 56.122 54.840 0.222 0.000 0.834 59 L CB -0.244 41.926 42.059 0.185 0.000 0.944 59 L HN 0.399 nan 8.230 nan 0.000 0.451 60 E N -0.267 119.988 120.200 0.093 0.000 2.248 60 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 60 E C -0.158 176.471 176.600 0.048 0.000 0.877 60 E CA 0.091 56.529 56.400 0.065 0.000 0.759 60 E CB 2.454 32.182 29.700 0.046 0.000 1.182 60 E HN 0.121 nan 8.360 nan 0.000 0.418 61 G N 3.309 112.136 108.800 0.044 0.000 2.655 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.680 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.680 61 G C -2.663 172.257 174.900 0.034 0.000 1.302 61 G CA -1.250 43.869 45.100 0.031 0.000 0.872 61 G HN 0.402 nan 8.290 nan 0.000 0.540 62 P HA 0.360 nan 4.420 nan 0.000 0.266 62 P C 0.262 177.574 177.300 0.020 0.000 1.193 62 P CA -0.078 63.035 63.100 0.021 0.000 0.770 62 P CB 0.337 32.044 31.700 0.011 0.000 0.836 63 I N 4.369 124.956 120.570 0.028 0.000 2.352 63 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 63 I C -1.736 174.382 176.117 0.000 0.000 1.036 63 I CA -2.096 59.219 61.300 0.025 0.000 1.336 63 I CB 0.535 38.571 38.000 0.061 0.000 1.407 63 I HN 0.227 nan 8.210 nan 0.000 0.497 64 P HA -0.065 nan 4.420 nan 0.000 0.263 64 P C -0.296 176.991 177.300 -0.021 0.000 1.175 64 P CA 0.025 63.104 63.100 -0.035 0.000 0.761 64 P CB 0.418 32.079 31.700 -0.064 0.000 0.794 65 E N 1.709 121.898 120.200 -0.017 0.000 2.398 65 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 65 E C 1.376 177.966 176.600 -0.017 0.000 1.046 65 E CA 1.267 57.660 56.400 -0.010 0.000 0.908 65 E CB -0.209 29.486 29.700 -0.009 0.000 0.963 65 E HN 0.653 nan 8.360 nan 0.000 0.431 66 G N 2.041 110.835 108.800 -0.010 0.000 2.217 66 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 66 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 66 G C 0.422 175.312 174.900 -0.016 0.000 0.990 66 G CA 0.191 45.282 45.100 -0.015 0.000 0.627 66 G HN 0.915 nan 8.290 nan 0.000 0.522 67 A N 0.346 123.159 122.820 -0.013 0.000 2.332 67 A HA 0.743 5.063 4.320 -0.000 0.000 0.258 67 A C 1.112 178.706 177.584 0.018 0.000 1.087 67 A CA 1.163 53.195 52.037 -0.009 0.000 0.802 67 A CB 0.498 19.493 19.000 -0.008 0.000 1.042 67 A HN 1.836 nan 8.150 nan 0.000 0.489 68 S N -0.261 115.450 115.700 0.018 0.000 2.558 68 S HA 0.061 4.531 4.470 -0.000 0.000 0.291 68 S C 1.354 176.003 174.600 0.083 0.000 1.306 68 S CA 0.001 58.226 58.200 0.042 0.000 1.056 68 S CB 0.144 63.355 63.200 0.019 0.000 0.836 68 S HN 1.774 nan 8.310 nan 0.000 0.504 69 V N 2.112 122.086 119.914 0.100 0.000 2.867 69 V HA 0.032 4.152 4.120 -0.000 0.000 0.260 69 V C 1.527 177.708 176.094 0.145 0.000 1.099 69 V CA 1.556 63.922 62.300 0.110 0.000 1.122 69 V CB -0.752 31.136 31.823 0.108 0.000 0.708 69 V HN 0.804 nan 8.190 nan 0.000 0.490 70 E N 0.482 120.798 120.200 0.193 0.000 2.465 70 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 70 E C 2.136 178.923 176.600 0.312 0.000 1.053 70 E CA 0.608 57.169 56.400 0.269 0.000 0.869 70 E CB 0.410 30.341 29.700 0.385 0.000 0.977 70 E HN 0.658 nan 8.360 nan 0.000 0.483 71 S N 0.839 116.672 115.700 0.221 0.000 2.387 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 71 S C 2.049 176.815 174.600 0.277 0.000 1.035 71 S CA 1.128 59.502 58.200 0.290 0.000 1.014 71 S CB -0.215 63.153 63.200 0.281 0.000 0.836 71 S HN 0.255 nan 8.310 nan 0.000 0.466 72 V N 1.556 121.579 119.914 0.182 0.000 2.469 72 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 72 V C 1.943 178.063 176.094 0.043 0.000 1.064 72 V CA 1.776 64.145 62.300 0.115 0.000 1.066 72 V CB -0.361 31.506 31.823 0.074 0.000 0.667 72 V HN 0.398 nan 8.190 nan 0.000 0.461 73 V N -0.048 119.884 119.914 0.031 0.000 2.323 73 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 73 V C 2.404 178.347 176.094 -0.252 0.000 1.041 73 V CA 2.264 64.475 62.300 -0.149 0.000 1.025 73 V CB -1.040 30.645 31.823 -0.229 0.000 0.656 73 V HN 0.657 nan 8.190 nan 0.000 0.451 74 H N 0.180 119.103 119.070 -0.245 0.000 2.319 74 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 74 H C 2.581 177.524 175.328 -0.640 0.000 1.092 74 H CA 2.109 57.875 56.048 -0.469 0.000 1.302 74 H CB 0.017 29.555 29.762 -0.373 0.000 1.373 74 H HN 0.300 nan 8.280 nan 0.000 0.497 75 R N 1.124 121.443 120.500 -0.300 0.000 2.083 75 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 75 R C 2.181 178.441 176.300 -0.066 0.000 1.137 75 R CA 1.828 57.857 56.100 -0.118 0.000 0.951 75 R CB -0.035 30.393 30.300 0.214 0.000 0.851 75 R HN 0.134 nan 8.270 nan 0.000 0.434 76 E N 0.023 120.162 120.200 -0.102 0.000 2.110 76 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 76 E C 1.868 178.371 176.600 -0.162 0.000 0.988 76 E CA 1.252 57.590 56.400 -0.103 0.000 0.804 76 E CB -0.061 29.570 29.700 -0.115 0.000 0.745 76 E HN 0.227 nan 8.360 nan 0.000 0.458 77 V N -0.069 119.662 119.914 -0.305 0.000 2.358 77 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 77 V C 1.795 177.727 176.094 -0.270 0.000 1.047 77 V CA 1.869 63.951 62.300 -0.363 0.000 1.035 77 V CB -0.633 30.843 31.823 -0.579 0.000 0.658 77 V HN 0.381 nan 8.190 nan 0.000 0.452 78 Y N -0.003 120.212 120.300 -0.142 0.000 2.293 78 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 78 Y C 2.767 178.647 175.900 -0.034 0.000 1.137 78 Y CA 1.100 59.153 58.100 -0.078 0.000 1.202 78 Y CB -0.148 38.261 38.460 -0.086 0.000 0.990 78 Y HN 0.104 nan 8.280 nan 0.000 0.537 79 R N 0.113 120.675 120.500 0.104 0.000 2.066 79 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 79 R C 2.099 178.418 176.300 0.032 0.000 1.131 79 R CA 1.498 57.640 56.100 0.069 0.000 0.955 79 R CB -0.206 30.121 30.300 0.046 0.000 0.851 79 R HN 0.305 nan 8.270 nan 0.000 0.432 80 R N -0.160 120.336 120.500 -0.007 0.000 2.254 80 R HA 0.034 4.374 4.340 -0.000 0.000 0.195 80 R C 0.818 177.105 176.300 -0.021 0.000 0.957 80 R CA 0.933 57.021 56.100 -0.021 0.000 1.024 80 R CB 0.467 30.739 30.300 -0.046 0.000 0.952 80 R HN 0.258 nan 8.270 nan 0.000 0.484 81 T N -4.463 110.080 114.554 -0.019 0.000 2.910 81 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 81 T C 0.821 175.541 174.700 0.033 0.000 1.050 81 T CA -0.739 61.354 62.100 -0.013 0.000 1.011 81 T CB 2.090 70.929 68.868 -0.048 0.000 1.195 81 T HN 0.016 nan 8.240 nan 0.000 0.540 82 G N -0.140 108.679 108.800 0.033 0.000 3.448 82 G HA2 0.499 4.459 3.960 -0.000 0.000 0.261 82 G HA3 0.499 4.459 3.960 -0.000 0.000 0.261 82 G C 0.594 175.548 174.900 0.091 0.000 1.173 82 G CA -0.114 45.022 45.100 0.060 0.000 0.835 82 G HN 1.154 nan 8.290 nan 0.000 0.534 83 A N 0.384 123.265 122.820 0.102 0.000 2.540 83 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 83 A C 1.388 179.147 177.584 0.292 0.000 1.061 83 A CA 0.003 52.123 52.037 0.138 0.000 0.758 83 A CB 0.540 19.550 19.000 0.015 0.000 0.991 83 A HN 0.252 nan 8.150 nan 0.000 0.502 84 R N 0.637 121.277 120.500 0.233 0.000 2.335 84 R HA 0.439 4.779 4.340 -0.000 0.000 0.210 84 R C 0.182 176.643 176.300 0.269 0.000 0.892 84 R CA 1.011 57.235 56.100 0.207 0.000 1.048 84 R CB -0.284 30.084 30.300 0.113 0.000 1.067 84 R HN 0.954 nan 8.270 nan 0.000 0.524 85 A N 0.602 123.609 122.820 0.311 0.000 2.605 85 A HA 0.645 4.965 4.320 -0.000 0.000 0.294 85 A C -1.967 175.751 177.584 0.223 0.000 1.062 85 A CA -0.601 51.615 52.037 0.299 0.000 0.682 85 A CB 1.461 20.545 19.000 0.140 0.000 1.278 85 A HN 0.051 nan 8.150 nan 0.000 0.410 86 L N 1.191 122.564 121.223 0.250 0.000 2.464 86 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 86 L C -1.539 175.475 176.870 0.239 0.000 0.965 86 L CA -0.384 54.537 54.840 0.134 0.000 0.833 86 L CB 2.257 44.265 42.059 -0.086 0.000 1.296 86 L HN 0.592 nan 8.230 nan 0.000 0.405 87 V N 4.283 124.287 119.914 0.150 0.000 2.487 87 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 87 V C -0.727 175.369 176.094 0.003 0.000 1.028 87 V CA -0.555 61.841 62.300 0.159 0.000 0.860 87 V CB 1.549 33.398 31.823 0.044 0.000 0.991 87 V HN 0.810 nan 8.190 nan 0.000 0.427 88 H N 4.161 123.132 119.070 -0.164 0.000 2.481 88 H HA 0.825 5.381 4.556 -0.000 0.000 0.333 88 H C -0.492 174.608 175.328 -0.381 0.000 1.066 88 H CA -0.063 55.592 56.048 -0.656 0.000 1.209 88 H CB 1.823 31.054 29.762 -0.884 0.000 1.445 88 H HN 0.831 nan 8.280 nan 0.000 0.488 89 A N 3.661 125.967 122.820 -0.855 0.000 2.524 89 A HA 0.413 4.733 4.320 -0.000 0.000 0.289 89 A C -1.546 175.425 177.584 -1.021 0.000 1.248 89 A CA -0.793 50.831 52.037 -0.689 0.000 0.712 89 A CB 1.322 20.164 19.000 -0.263 0.000 1.312 89 A HN 0.897 nan 8.150 nan 0.000 0.441 90 H N 0.580 119.468 119.070 -0.303 0.000 2.379 90 H HA 0.343 4.899 4.556 0.000 0.000 0.229 90 H C -2.611 172.637 175.328 -0.134 0.000 1.423 90 H CA -1.436 54.475 56.048 -0.228 0.000 1.375 90 H CB 0.117 29.768 29.762 -0.185 0.000 1.592 90 H HN 0.362 nan 8.280 nan 0.000 0.507 91 P HA -0.015 nan 4.420 nan 0.000 0.260 91 P C 0.548 177.831 177.300 -0.029 0.000 1.207 91 P CA 0.095 63.157 63.100 -0.063 0.000 0.780 91 P CB 1.168 32.811 31.700 -0.096 0.000 0.789 92 R N 2.381 122.878 120.500 -0.006 0.000 2.080 92 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 92 R C 1.980 178.290 176.300 0.016 0.000 1.137 92 R CA 1.404 57.514 56.100 0.018 0.000 0.943 92 R CB -1.030 29.280 30.300 0.018 0.000 0.846 92 R HN 0.285 nan 8.270 nan 0.000 0.431 93 V N 1.155 121.061 119.914 -0.012 0.000 2.358 93 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 93 V C 2.513 178.596 176.094 -0.018 0.000 1.047 93 V CA 1.872 64.160 62.300 -0.020 0.000 1.035 93 V CB -0.777 30.999 31.823 -0.079 0.000 0.658 93 V HN 0.425 nan 8.190 nan 0.000 0.452 94 A N -0.172 122.623 122.820 -0.042 0.000 1.933 94 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 94 A C 2.400 179.950 177.584 -0.057 0.000 1.175 94 A CA 2.093 54.098 52.037 -0.053 0.000 0.628 94 A CB -0.667 18.289 19.000 -0.073 0.000 0.814 94 A HN 0.337 nan 8.150 nan 0.000 0.444 95 V N -0.285 119.600 119.914 -0.048 0.000 2.358 95 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 95 V C 3.050 179.112 176.094 -0.053 0.000 1.047 95 V CA 1.842 64.091 62.300 -0.083 0.000 1.035 95 V CB -1.143 30.672 31.823 -0.013 0.000 0.658 95 V HN 0.622 nan 8.190 nan 0.000 0.452 96 A N -0.022 122.860 122.820 0.103 0.000 1.877 96 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 96 A C 2.150 179.877 177.584 0.238 0.000 1.186 96 A CA 1.743 53.936 52.037 0.260 0.000 0.620 96 A CB -0.541 18.570 19.000 0.185 0.000 0.822 96 A HN 0.510 nan 8.150 nan 0.000 0.443 97 L N 0.684 121.982 121.223 0.126 0.000 2.275 97 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 97 L C 2.832 179.734 176.870 0.053 0.000 1.119 97 L CA 1.398 56.323 54.840 0.142 0.000 0.790 97 L CB -0.728 41.371 42.059 0.066 0.000 0.919 97 L HN 0.637 nan 8.230 nan 0.000 0.443 98 S N 0.017 115.659 115.700 -0.096 0.000 2.442 98 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 98 S C 1.731 176.176 174.600 -0.258 0.000 1.007 98 S CA 0.883 58.958 58.200 -0.210 0.000 0.965 98 S CB -0.650 62.358 63.200 -0.320 0.000 0.773 98 S HN 0.394 nan 8.310 nan 0.000 0.504 99 F N 1.020 120.898 119.950 -0.119 0.000 2.456 99 F HA 0.167 4.694 4.527 0.000 0.000 0.298 99 F C 2.296 177.952 175.800 -0.239 0.000 1.104 99 F CA 0.996 58.866 58.000 -0.216 0.000 1.435 99 F CB -0.277 38.509 39.000 -0.357 0.000 1.078 99 F HN 0.360 nan 8.300 nan 0.000 0.546 100 H N -1.207 117.961 119.070 0.163 0.000 2.648 100 H HA 0.330 4.886 4.556 -0.000 0.000 0.265 100 H C 0.008 175.365 175.328 0.048 0.000 0.961 100 H CA 0.019 56.126 56.048 0.098 0.000 1.185 100 H CB 0.488 30.302 29.762 0.087 0.000 1.449 100 H HN 0.041 nan 8.280 nan 0.000 0.523 101 L N -0.216 121.079 121.223 0.120 0.000 2.323 101 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 101 L C 0.877 177.755 176.870 0.013 0.000 1.012 101 L CA -0.530 54.345 54.840 0.059 0.000 0.820 101 L CB 2.072 44.154 42.059 0.037 0.000 1.334 101 L HN 0.016 nan 8.230 nan 0.000 0.427 102 S N -0.149 115.554 115.700 0.004 0.000 2.503 102 S HA 0.178 4.648 4.470 -0.000 0.000 0.215 102 S C 0.455 175.032 174.600 -0.039 0.000 1.003 102 S CA -0.279 57.912 58.200 -0.016 0.000 0.910 102 S CB 0.166 63.361 63.200 -0.007 0.000 0.790 102 S HN 0.712 nan 8.310 nan 0.000 0.514 103 R N 0.323 120.802 120.500 -0.035 0.000 2.604 103 R HA 0.453 4.793 4.340 -0.000 0.000 0.261 103 R C -2.220 174.056 176.300 -0.040 0.000 1.080 103 R CA -0.830 55.237 56.100 -0.055 0.000 0.917 103 R CB 0.452 30.718 30.300 -0.057 0.000 1.252 103 R HN 0.282 nan 8.270 nan 0.000 0.456 104 L N 3.089 124.282 121.223 -0.050 0.000 2.265 104 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 104 L C -0.453 176.396 176.870 -0.035 0.000 1.033 104 L CA -0.654 54.163 54.840 -0.038 0.000 0.814 104 L CB 0.694 42.727 42.059 -0.044 0.000 1.203 104 L HN 0.605 nan 8.230 nan 0.000 0.423 105 R N 5.786 126.268 120.500 -0.029 0.000 2.275 105 R HA 0.411 4.751 4.340 -0.000 0.000 0.326 105 R C -2.437 173.841 176.300 -0.036 0.000 0.973 105 R CA -1.796 54.288 56.100 -0.027 0.000 0.854 105 R CB 0.981 31.267 30.300 -0.024 0.000 1.156 105 R HN 0.437 nan 8.270 nan 0.000 0.487 106 P HA -0.006 nan 4.420 nan 0.000 0.266 106 P C 0.330 177.600 177.300 -0.050 0.000 1.195 106 P CA 0.046 63.124 63.100 -0.036 0.000 0.768 106 P CB 0.776 32.468 31.700 -0.014 0.000 0.838 107 L N 0.774 121.953 121.223 -0.073 0.000 2.416 107 L HA 0.080 4.420 4.340 -0.000 0.000 0.216 107 L C 1.066 177.901 176.870 -0.059 0.000 1.098 107 L CA 0.355 55.136 54.840 -0.098 0.000 0.840 107 L CB -0.418 41.530 42.059 -0.185 0.000 0.981 107 L HN 0.462 nan 8.230 nan 0.000 0.462 108 D N 0.191 120.569 120.400 -0.036 0.000 2.283 108 D HA 0.020 4.660 4.640 -0.000 0.000 0.248 108 D C 1.121 177.420 176.300 -0.001 0.000 1.072 108 D CA -0.500 53.491 54.000 -0.015 0.000 0.929 108 D CB 2.498 43.296 40.800 -0.002 0.000 1.182 108 D HN -0.164 nan 8.370 nan 0.000 0.433 109 L N 1.374 122.596 121.223 -0.001 0.000 2.012 109 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 109 L C 2.382 179.267 176.870 0.025 0.000 1.073 109 L CA 2.223 57.064 54.840 0.001 0.000 0.748 109 L CB -0.989 41.060 42.059 -0.018 0.000 0.891 109 L HN 0.733 nan 8.230 nan 0.000 0.431 110 E N -0.801 119.428 120.200 0.048 0.000 2.058 110 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 110 E C 2.104 178.827 176.600 0.204 0.000 0.997 110 E CA 1.711 58.196 56.400 0.142 0.000 0.801 110 E CB -0.793 28.994 29.700 0.146 0.000 0.746 110 E HN 0.546 nan 8.360 nan 0.000 0.450 111 G N -0.223 108.645 108.800 0.113 0.000 2.418 111 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 111 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 111 G C 1.465 176.408 174.900 0.072 0.000 1.158 111 G CA 0.856 46.011 45.100 0.092 0.000 0.771 111 G HN 0.320 nan 8.290 nan 0.000 0.545 112 Q N -0.811 119.015 119.800 0.042 0.000 2.119 112 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 112 Q C 2.314 178.315 176.000 0.001 0.000 0.972 112 Q CA 1.139 56.951 55.803 0.015 0.000 0.847 112 Q CB -0.306 28.433 28.738 0.002 0.000 0.903 112 Q HN 0.645 nan 8.270 nan 0.000 0.433 113 H N -0.334 118.670 119.070 -0.111 0.000 2.333 113 H HA -0.123 4.433 4.556 -0.000 0.000 0.302 113 H C 1.284 176.455 175.328 -0.261 0.000 1.075 113 H CA 1.517 57.422 56.048 -0.239 0.000 1.348 113 H CB 0.127 29.644 29.762 -0.408 0.000 1.393 113 H HN 0.264 nan 8.280 nan 0.000 0.509 114 Y N 0.084 120.443 120.300 0.097 0.000 2.347 114 Y HA 0.041 4.591 4.550 0.000 0.000 0.294 114 Y C 2.744 178.628 175.900 -0.027 0.000 1.117 114 Y CA 0.575 58.695 58.100 0.033 0.000 1.184 114 Y CB 0.099 38.615 38.460 0.093 0.000 1.047 114 Y HN 0.084 nan 8.280 nan 0.000 0.546 115 L N -1.419 119.882 121.223 0.130 0.000 2.388 115 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 115 L C 1.416 178.310 176.870 0.039 0.000 1.061 115 L CA 0.523 55.404 54.840 0.069 0.000 0.834 115 L CB -0.072 42.017 42.059 0.049 0.000 1.029 115 L HN 0.008 nan 8.230 nan 0.000 0.473 116 K N 0.089 120.498 120.400 0.015 0.000 10.669 116 K HA -0.282 4.038 4.320 -0.000 0.000 0.523 116 K C 0.296 176.907 176.600 0.019 0.000 0.380 116 K CA 2.200 58.489 56.287 0.002 0.000 1.946 116 K CB -0.878 31.618 32.500 -0.006 0.000 0.755 116 K HN 0.543 nan 8.250 nan 0.000 1.190 117 E N 0.308 120.538 120.200 0.049 0.000 2.354 117 E HA 0.518 4.868 4.350 -0.000 0.000 0.283 117 E C -1.343 175.259 176.600 0.003 0.000 0.938 117 E CA -1.019 55.397 56.400 0.026 0.000 0.777 117 E CB 2.349 32.070 29.700 0.034 0.000 1.222 117 E HN 0.037 nan 8.360 nan 0.000 0.423 118 V N 3.918 123.797 119.914 -0.058 0.000 2.334 118 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 118 V C -2.006 173.984 176.094 -0.174 0.000 1.016 118 V CA -1.695 60.538 62.300 -0.111 0.000 0.832 118 V CB 1.058 32.840 31.823 -0.068 0.000 0.999 118 V HN 0.673 nan 8.190 nan 0.000 0.439 119 P HA 0.209 nan 4.420 nan 0.000 0.275 119 P C -0.706 176.499 177.300 -0.158 0.000 1.228 119 P CA -0.077 62.864 63.100 -0.266 0.000 0.786 119 P CB 1.697 33.145 31.700 -0.419 0.000 0.927 120 V N 4.450 124.296 119.914 -0.114 0.000 2.347 120 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 120 V C 0.545 176.594 176.094 -0.075 0.000 1.021 120 V CA -0.532 61.715 62.300 -0.089 0.000 0.847 120 V CB 0.871 32.645 31.823 -0.081 0.000 0.990 120 V HN 0.365 nan 8.190 nan 0.000 0.444 121 L N 4.132 125.317 121.223 -0.063 0.000 2.309 121 L HA 0.788 5.128 4.340 -0.000 0.000 0.282 121 L C 0.471 177.320 176.870 -0.035 0.000 1.036 121 L CA -0.453 54.358 54.840 -0.048 0.000 0.806 121 L CB 1.655 43.687 42.059 -0.044 0.000 1.220 121 L HN 0.685 nan 8.230 nan 0.000 0.429 122 A N 3.438 126.241 122.820 -0.027 0.000 3.253 122 A HA 0.490 4.810 4.320 -0.000 0.000 0.290 122 A C -2.159 175.419 177.584 -0.010 0.000 0.950 122 A CA -0.939 51.088 52.037 -0.017 0.000 0.986 122 A CB -0.553 18.440 19.000 -0.012 0.000 1.104 122 A HN 0.511 nan 8.150 nan 0.000 0.481 123 P HA 0.141 nan 4.420 nan 0.000 0.274 123 P C 0.715 178.010 177.300 -0.009 0.000 1.237 123 P CA -0.294 62.798 63.100 -0.014 0.000 0.793 123 P CB 1.216 32.902 31.700 -0.022 0.000 0.977 124 K N 0.544 120.940 120.400 -0.008 0.000 2.059 124 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 124 K C 0.682 177.277 176.600 -0.009 0.000 1.050 124 K CA 1.767 58.051 56.287 -0.005 0.000 0.927 124 K CB -0.362 32.135 32.500 -0.005 0.000 0.714 124 K HN 0.762 nan 8.250 nan 0.000 0.447 125 T N -2.122 112.422 114.554 -0.016 0.000 2.855 125 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 125 T C 0.577 175.256 174.700 -0.034 0.000 1.007 125 T CA -0.554 61.530 62.100 -0.027 0.000 1.009 125 T CB 2.022 70.876 68.868 -0.023 0.000 0.983 125 T HN 0.032 nan 8.240 nan 0.000 0.455 126 V N -1.010 118.866 119.914 -0.063 0.000 3.556 126 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 126 V C 0.477 176.524 176.094 -0.078 0.000 1.422 126 V CA 0.153 62.423 62.300 -0.050 0.000 1.038 126 V CB 0.038 31.841 31.823 -0.032 0.000 0.850 126 V HN 0.913 nan 8.190 nan 0.000 0.437 127 S N 0.468 116.090 115.700 -0.130 0.000 2.538 127 S HA 0.706 5.176 4.470 -0.000 0.000 0.288 127 S C 0.435 175.038 174.600 0.006 0.000 1.108 127 S CA 0.375 58.535 58.200 -0.066 0.000 0.971 127 S CB 1.427 64.501 63.200 -0.210 0.000 1.041 127 S HN 2.106 nan 8.310 nan 0.000 0.483 128 A N 2.324 125.182 122.820 0.062 0.000 2.640 128 A HA -0.074 4.246 4.320 -0.000 0.000 0.300 128 A C 0.496 178.100 177.584 0.032 0.000 1.499 128 A CA 1.459 53.533 52.037 0.061 0.000 0.759 128 A CB -2.605 16.436 19.000 0.069 0.000 1.048 128 A HN 1.843 nan 8.150 nan 0.000 0.450 129 T N -4.415 110.148 114.554 0.014 0.000 2.896 129 T HA 0.681 5.031 4.350 -0.000 0.000 0.297 129 T C 0.471 175.166 174.700 -0.009 0.000 1.108 129 T CA -0.018 62.083 62.100 0.003 0.000 1.004 129 T CB 1.536 70.400 68.868 -0.007 0.000 1.159 129 T HN 0.231 nan 8.240 nan 0.000 0.499 130 E N 0.108 120.303 120.200 -0.007 0.000 2.204 130 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 130 E C 1.753 178.335 176.600 -0.031 0.000 0.989 130 E CA 0.910 57.300 56.400 -0.016 0.000 0.824 130 E CB 0.125 29.820 29.700 -0.007 0.000 0.756 130 E HN 0.854 nan 8.360 nan 0.000 0.477 131 E N 0.967 121.152 120.200 -0.026 0.000 2.031 131 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 131 E C 2.062 178.634 176.600 -0.047 0.000 0.994 131 E CA 1.099 57.480 56.400 -0.031 0.000 0.800 131 E CB -0.061 29.625 29.700 -0.022 0.000 0.752 131 E HN 0.201 nan 8.360 nan 0.000 0.447 132 A N 1.256 124.048 122.820 -0.047 0.000 1.902 132 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 132 A C 2.434 179.945 177.584 -0.122 0.000 1.181 132 A CA 1.919 53.917 52.037 -0.065 0.000 0.623 132 A CB -0.927 18.049 19.000 -0.040 0.000 0.818 132 A HN 0.442 nan 8.150 nan 0.000 0.443 133 A N -0.463 122.288 122.820 -0.116 0.000 1.883 133 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 133 A C 2.156 179.645 177.584 -0.158 0.000 1.186 133 A CA 1.893 53.834 52.037 -0.160 0.000 0.624 133 A CB -0.672 18.268 19.000 -0.100 0.000 0.822 133 A HN 0.731 nan 8.150 nan 0.000 0.444 134 L N -0.321 120.839 121.223 -0.104 0.000 2.056 134 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 134 L C 2.605 179.416 176.870 -0.098 0.000 1.078 134 L CA 2.557 57.343 54.840 -0.089 0.000 0.749 134 L CB -0.833 41.192 42.059 -0.057 0.000 0.901 134 L HN 0.362 nan 8.230 nan 0.000 0.433 135 S N -1.356 114.286 115.700 -0.097 0.000 2.348 135 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 135 S C 1.976 176.501 174.600 -0.126 0.000 1.033 135 S CA 1.652 59.798 58.200 -0.090 0.000 1.010 135 S CB -0.435 62.720 63.200 -0.074 0.000 0.891 135 S HN 0.302 nan 8.310 nan 0.000 0.442 136 V N 2.240 122.036 119.914 -0.197 0.000 2.295 136 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 136 V C 2.891 178.827 176.094 -0.264 0.000 1.049 136 V CA 1.833 63.959 62.300 -0.291 0.000 1.024 136 V CB -1.421 30.058 31.823 -0.573 0.000 0.648 136 V HN 0.621 nan 8.190 nan 0.000 0.447 137 A N -0.429 122.239 122.820 -0.253 0.000 1.908 137 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 137 A C 2.188 179.696 177.584 -0.127 0.000 1.181 137 A CA 1.829 53.743 52.037 -0.204 0.000 0.627 137 A CB -0.445 18.450 19.000 -0.175 0.000 0.818 137 A HN 0.533 nan 8.150 nan 0.000 0.445 138 E N -0.179 119.963 120.200 -0.096 0.000 2.106 138 E HA -0.072 4.277 4.350 -0.000 0.000 0.192 138 E C 2.323 178.908 176.600 -0.024 0.000 0.984 138 E CA 1.141 57.509 56.400 -0.054 0.000 0.806 138 E CB -0.589 29.085 29.700 -0.043 0.000 0.750 138 E HN 0.587 nan 8.360 nan 0.000 0.458 139 A N 1.186 123.990 122.820 -0.028 0.000 1.898 139 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 139 A C 2.228 179.868 177.584 0.093 0.000 1.181 139 A CA 0.886 52.950 52.037 0.045 0.000 0.620 139 A CB -0.626 18.358 19.000 -0.027 0.000 0.819 139 A HN 0.196 nan 8.150 nan 0.000 0.442 140 L N -0.925 120.289 121.223 -0.014 0.000 2.622 140 L HA -0.008 4.332 4.340 -0.000 0.000 0.233 140 L C 2.444 179.294 176.870 -0.033 0.000 1.156 140 L CA 0.211 55.039 54.840 -0.020 0.000 0.866 140 L CB -0.367 41.635 42.059 -0.094 0.000 0.980 140 L HN 0.356 nan 8.230 nan 0.000 0.448 141 R N -0.132 120.347 120.500 -0.035 0.000 2.119 141 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 141 R C 1.395 177.652 176.300 -0.073 0.000 1.088 141 R CA 0.760 56.831 56.100 -0.049 0.000 0.984 141 R CB 0.193 30.466 30.300 -0.044 0.000 0.884 141 R HN 0.273 nan 8.270 nan 0.000 0.447 142 E N -0.774 119.364 120.200 -0.102 0.000 2.511 142 E HA 0.114 4.464 4.350 -0.000 0.000 0.209 142 E C -0.410 175.888 176.600 -0.504 0.000 0.986 142 E CA 0.331 56.564 56.400 -0.279 0.000 0.974 142 E CB 0.749 30.246 29.700 -0.339 0.000 1.030 142 E HN 0.360 nan 8.360 nan 0.000 0.490 143 H N -1.048 117.998 119.070 -0.040 0.000 2.821 143 H HA 0.396 4.952 4.556 0.000 0.000 0.373 143 H C 0.892 176.201 175.328 -0.033 0.000 1.165 143 H CA -0.724 55.303 56.048 -0.035 0.000 1.154 143 H CB 1.527 31.269 29.762 -0.034 0.000 1.765 143 H HN -0.299 nan 8.280 nan 0.000 0.549 144 R N 0.674 121.230 120.500 0.093 0.000 2.240 144 R HA 0.353 4.693 4.340 -0.000 0.000 0.203 144 R C -0.113 176.214 176.300 0.045 0.000 1.011 144 R CA 0.477 56.606 56.100 0.048 0.000 1.007 144 R CB 0.155 30.480 30.300 0.041 0.000 0.911 144 R HN 0.588 nan 8.270 nan 0.000 0.468 145 A N -0.160 122.695 122.820 0.059 0.000 2.587 145 A HA 0.621 4.941 4.320 -0.000 0.000 0.293 145 A C -0.912 176.678 177.584 0.010 0.000 1.087 145 A CA -0.626 51.430 52.037 0.031 0.000 0.692 145 A CB 1.312 20.315 19.000 0.004 0.000 1.291 145 A HN 0.315 nan 8.150 nan 0.000 0.407 146 C N 0.026 119.332 119.300 0.011 0.000 3.170 146 C HA 0.843 5.303 4.460 -0.000 0.000 0.319 146 C C -1.172 173.820 174.990 0.003 0.000 1.260 146 C CA -0.853 58.148 59.018 -0.028 0.000 1.374 146 C CB -0.002 27.714 27.740 -0.040 0.000 1.739 146 C HN 0.922 nan 8.230 nan 0.000 0.479 147 L N 1.866 123.067 121.223 -0.036 0.000 2.325 147 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 147 L C -0.529 176.331 176.870 -0.017 0.000 1.023 147 L CA -0.658 54.162 54.840 -0.035 0.000 0.811 147 L CB 1.620 43.633 42.059 -0.077 0.000 1.249 147 L HN 0.675 nan 8.230 nan 0.000 0.431 148 L N 3.834 125.070 121.223 0.022 0.000 2.276 148 L HA 0.427 4.767 4.340 -0.000 0.000 0.286 148 L C 0.316 177.179 176.870 -0.012 0.000 1.024 148 L CA -0.532 54.341 54.840 0.055 0.000 0.826 148 L CB 1.255 43.437 42.059 0.205 0.000 1.211 148 L HN 0.553 nan 8.230 nan 0.000 0.422 149 R N 2.974 123.423 120.500 -0.084 0.000 2.501 149 R HA 0.024 4.364 4.340 -0.000 0.000 0.319 149 R C 1.177 177.322 176.300 -0.258 0.000 0.913 149 R CA 1.332 57.294 56.100 -0.229 0.000 1.104 149 R CB 0.018 30.212 30.300 -0.176 0.000 0.901 149 R HN 0.918 nan 8.270 nan 0.000 0.407 150 G N 2.380 110.839 108.800 -0.569 0.000 2.184 150 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 150 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 150 G C 0.515 175.472 174.900 0.096 0.000 0.975 150 G CA 0.688 45.594 45.100 -0.323 0.000 0.642 150 G HN 0.885 nan 8.290 nan 0.000 0.536 151 H N -0.498 118.563 119.070 -0.015 0.000 2.311 151 H HA 0.477 5.033 4.556 -0.000 0.000 0.289 151 H C 1.433 176.874 175.328 0.188 0.000 1.022 151 H CA 1.281 57.407 56.048 0.130 0.000 1.416 151 H CB 1.140 30.988 29.762 0.142 0.000 1.480 151 H HN 0.850 nan 8.280 nan 0.000 0.609 152 G N 0.247 109.003 108.800 -0.074 0.000 2.435 152 G HA2 0.473 4.433 3.960 -0.000 0.000 0.228 152 G HA3 0.473 4.433 3.960 -0.000 0.000 0.228 152 G C -1.719 173.061 174.900 -0.200 0.000 1.198 152 G CA -0.057 44.858 45.100 -0.308 0.000 0.948 152 G HN 0.623 nan 8.290 nan 0.000 0.487 153 A N -1.266 121.385 122.820 -0.282 0.000 2.587 153 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 153 A C -2.019 175.454 177.584 -0.185 0.000 1.087 153 A CA -0.564 51.398 52.037 -0.125 0.000 0.692 153 A CB 1.399 20.321 19.000 -0.131 0.000 1.291 153 A HN 0.922 nan 8.150 nan 0.000 0.407 154 F N 0.110 120.033 119.950 -0.045 0.000 2.532 154 F HA 0.740 5.267 4.527 -0.000 0.000 0.321 154 F C 0.525 176.276 175.800 -0.080 0.000 1.089 154 F CA -0.015 57.946 58.000 -0.065 0.000 0.926 154 F CB 2.585 41.498 39.000 -0.144 0.000 1.168 154 F HN 0.835 nan 8.300 nan 0.000 0.459 155 A N 2.363 125.229 122.820 0.076 0.000 2.422 155 A HA 0.814 5.134 4.320 -0.000 0.000 0.302 155 A C -1.668 175.932 177.584 0.026 0.000 1.041 155 A CA -0.693 51.358 52.037 0.022 0.000 0.708 155 A CB 1.352 20.331 19.000 -0.036 0.000 1.257 155 A HN 0.492 nan 8.150 nan 0.000 0.414 156 V N 1.268 121.191 119.914 0.014 0.000 2.547 156 V HA 0.744 4.864 4.120 -0.000 0.000 0.299 156 V C 0.843 176.950 176.094 0.022 0.000 1.040 156 V CA 0.018 62.325 62.300 0.012 0.000 0.913 156 V CB 1.890 33.710 31.823 -0.005 0.000 0.992 156 V HN 1.188 nan 8.190 nan 0.000 0.449 157 G N 2.669 111.495 108.800 0.044 0.000 2.416 157 G HA2 0.614 4.574 3.960 -0.000 0.000 0.329 157 G HA3 0.614 4.574 3.960 -0.000 0.000 0.329 157 G C -0.091 174.846 174.900 0.062 0.000 1.173 157 G CA -0.398 44.728 45.100 0.044 0.000 0.929 157 G HN 0.673 nan 8.290 nan 0.000 0.475 158 L N 0.666 121.920 121.223 0.051 0.000 2.781 158 L HA 0.247 4.587 4.340 -0.000 0.000 0.245 158 L C 1.210 178.110 176.870 0.051 0.000 1.118 158 L CA -0.107 54.765 54.840 0.054 0.000 0.918 158 L CB 0.168 42.252 42.059 0.042 0.000 1.246 158 L HN 0.376 nan 8.230 nan 0.000 0.526 159 K N 1.148 121.576 120.400 0.047 0.000 2.440 159 K HA -0.122 4.198 4.320 -0.000 0.000 0.270 159 K C 1.038 177.664 176.600 0.043 0.000 0.980 159 K CA 0.133 56.445 56.287 0.042 0.000 0.953 159 K CB 0.888 33.410 32.500 0.036 0.000 0.925 159 K HN 0.060 nan 8.250 nan 0.000 0.497 160 E N 1.886 122.108 120.200 0.038 0.000 2.038 160 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 160 E C 0.001 176.625 176.600 0.039 0.000 1.000 160 E CA 0.920 57.342 56.400 0.037 0.000 0.803 160 E CB 0.100 29.818 29.700 0.031 0.000 0.750 160 E HN 0.652 nan 8.360 nan 0.000 0.448 161 A N 1.368 124.210 122.820 0.037 0.000 2.492 161 A HA 0.147 4.467 4.320 -0.000 0.000 0.254 161 A C -1.885 175.727 177.584 0.047 0.000 1.091 161 A CA -1.111 50.950 52.037 0.040 0.000 0.768 161 A CB 0.280 19.300 19.000 0.034 0.000 1.028 161 A HN 0.151 nan 8.150 nan 0.000 0.498 162 P HA -0.194 nan 4.420 nan 0.000 0.216 162 P C 0.840 178.175 177.300 0.059 0.000 1.153 162 P CA 1.698 64.844 63.100 0.078 0.000 0.858 162 P CB 0.211 31.977 31.700 0.110 0.000 0.789 163 E N -0.073 120.161 120.200 0.056 0.000 2.077 163 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 163 E C 1.886 178.483 176.600 -0.005 0.000 0.989 163 E CA 1.237 57.653 56.400 0.026 0.000 0.800 163 E CB -0.966 28.755 29.700 0.035 0.000 0.746 163 E HN 0.439 nan 8.360 nan 0.000 0.452 164 E N 0.539 120.746 120.200 0.010 0.000 2.107 164 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 164 E C 2.074 178.678 176.600 0.007 0.000 0.982 164 E CA 0.815 57.219 56.400 0.006 0.000 0.809 164 E CB -0.144 29.566 29.700 0.016 0.000 0.756 164 E HN 0.299 nan 8.360 nan 0.000 0.459 165 A N 1.302 124.133 122.820 0.020 0.000 1.930 165 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 165 A C 2.154 179.744 177.584 0.010 0.000 1.175 165 A CA 0.870 52.925 52.037 0.030 0.000 0.627 165 A CB -0.404 18.631 19.000 0.059 0.000 0.815 165 A HN 0.205 nan 8.150 nan 0.000 0.443 166 L N -0.257 120.950 121.223 -0.026 0.000 2.056 166 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 166 L C 2.193 179.014 176.870 -0.082 0.000 1.078 166 L CA 1.568 56.351 54.840 -0.095 0.000 0.749 166 L CB -0.452 41.463 42.059 -0.241 0.000 0.901 166 L HN 0.385 nan 8.230 nan 0.000 0.433 167 L N -0.696 120.489 121.223 -0.062 0.000 2.201 167 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 167 L C 2.517 179.414 176.870 0.045 0.000 1.105 167 L CA 1.324 56.158 54.840 -0.009 0.000 0.775 167 L CB -0.542 41.498 42.059 -0.031 0.000 0.913 167 L HN 0.446 nan 8.230 nan 0.000 0.440 168 E N 0.555 120.755 120.200 -0.001 0.000 2.046 168 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 168 E C 2.263 178.835 176.600 -0.047 0.000 0.982 168 E CA 1.095 57.478 56.400 -0.028 0.000 0.800 168 E CB 0.050 29.745 29.700 -0.009 0.000 0.756 168 E HN 0.438 nan 8.360 nan 0.000 0.449 169 A N 0.502 123.310 122.820 -0.020 0.000 1.902 169 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 169 A C 2.053 179.599 177.584 -0.063 0.000 1.181 169 A CA 1.485 53.505 52.037 -0.028 0.000 0.623 169 A CB -0.971 18.033 19.000 0.008 0.000 0.818 169 A HN 0.617 nan 8.150 nan 0.000 0.443 170 Y N 0.748 120.955 120.300 -0.155 0.000 2.165 170 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 170 Y C 2.327 178.134 175.900 -0.154 0.000 1.155 170 Y CA 1.666 59.656 58.100 -0.184 0.000 1.164 170 Y CB -0.687 37.634 38.460 -0.232 0.000 0.978 170 Y HN 0.206 nan 8.280 nan 0.000 0.513 171 G N 0.706 109.267 108.800 -0.399 0.000 2.422 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 171 G C 1.628 176.286 174.900 -0.404 0.000 1.146 171 G CA 1.127 45.943 45.100 -0.474 0.000 0.769 171 G HN 0.476 nan 8.290 nan 0.000 0.547 172 L N -0.608 120.443 121.223 -0.286 0.000 2.141 172 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 172 L C 2.784 179.538 176.870 -0.193 0.000 1.094 172 L CA 1.012 55.733 54.840 -0.198 0.000 0.763 172 L CB -0.273 41.722 42.059 -0.107 0.000 0.908 172 L HN 0.264 nan 8.230 nan 0.000 0.437 173 M N 0.148 119.604 119.600 -0.239 0.000 2.132 173 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 173 M C 2.447 178.595 176.300 -0.252 0.000 1.065 173 M CA 2.440 57.608 55.300 -0.220 0.000 1.122 173 M CB -0.565 31.908 32.600 -0.212 0.000 1.365 173 M HN 0.335 nan 8.290 nan 0.000 0.411 174 T N -3.664 110.658 114.554 -0.386 0.000 2.821 174 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 174 T C 1.817 176.390 174.700 -0.211 0.000 1.046 174 T CA 1.899 63.803 62.100 -0.326 0.000 1.139 174 T CB -1.176 67.415 68.868 -0.463 0.000 0.871 174 T HN 0.384 nan 8.240 nan 0.000 0.454 175 T N 2.147 116.577 114.554 -0.206 0.000 2.788 175 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 175 T C 1.755 176.406 174.700 -0.082 0.000 1.044 175 T CA 1.208 63.237 62.100 -0.118 0.000 1.139 175 T CB -0.500 68.311 68.868 -0.095 0.000 0.867 175 T HN 0.286 nan 8.240 nan 0.000 0.454 176 L N 1.700 122.865 121.223 -0.097 0.000 1.994 176 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 176 L C 2.365 179.186 176.870 -0.083 0.000 1.071 176 L CA 2.011 56.804 54.840 -0.079 0.000 0.745 176 L CB -0.799 41.208 42.059 -0.087 0.000 0.892 176 L HN 0.096 nan 8.230 nan 0.000 0.431 177 E N -0.006 120.135 120.200 -0.098 0.000 2.110 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 177 E C 2.031 178.582 176.600 -0.082 0.000 0.988 177 E CA 1.682 58.028 56.400 -0.089 0.000 0.804 177 E CB -0.198 29.449 29.700 -0.089 0.000 0.745 177 E HN 0.668 nan 8.360 nan 0.000 0.458 178 E N -0.354 119.802 120.200 -0.073 0.000 2.077 178 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 178 E C 2.168 178.738 176.600 -0.050 0.000 0.989 178 E CA 1.276 57.647 56.400 -0.049 0.000 0.800 178 E CB -0.096 29.581 29.700 -0.038 0.000 0.746 178 E HN 0.148 nan 8.360 nan 0.000 0.452 179 S N 0.563 116.234 115.700 -0.049 0.000 2.383 179 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 179 S C 2.075 176.634 174.600 -0.068 0.000 1.026 179 S CA 0.908 59.082 58.200 -0.045 0.000 0.981 179 S CB -0.118 63.063 63.200 -0.032 0.000 0.818 179 S HN 0.376 nan 8.310 nan 0.000 0.472 180 A N 1.289 124.060 122.820 -0.082 0.000 1.898 180 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 180 A C 2.085 179.571 177.584 -0.163 0.000 1.181 180 A CA 1.330 53.309 52.037 -0.095 0.000 0.620 180 A CB -0.588 18.362 19.000 -0.083 0.000 0.819 180 A HN 0.524 nan 8.150 nan 0.000 0.442 181 Q N -0.584 119.088 119.800 -0.214 0.000 2.084 181 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 181 Q C 2.026 177.690 176.000 -0.559 0.000 0.978 181 Q CA 1.531 57.051 55.803 -0.472 0.000 0.844 181 Q CB -0.311 28.219 28.738 -0.347 0.000 0.898 181 Q HN 0.734 nan 8.270 nan 0.000 0.426 182 I N 0.515 120.976 120.570 -0.182 0.000 2.226 182 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 182 I C 2.134 178.253 176.117 0.003 0.000 1.100 182 I CA 1.039 62.338 61.300 -0.002 0.000 1.374 182 I CB -0.177 37.839 38.000 0.027 0.000 1.057 182 I HN 0.217 nan 8.210 nan 0.000 0.413 183 L N -0.213 120.977 121.223 -0.054 0.000 2.042 183 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 183 L C 2.542 179.430 176.870 0.029 0.000 1.076 183 L CA 1.113 55.941 54.840 -0.020 0.000 0.749 183 L CB -0.489 41.543 42.059 -0.044 0.000 0.893 183 L HN 0.296 nan 8.230 nan 0.000 0.432 184 L N -1.047 120.129 121.223 -0.078 0.000 2.027 184 L HA -0.235 4.105 4.340 -0.000 0.000 0.206 184 L C 2.372 179.287 176.870 0.076 0.000 1.074 184 L CA 1.787 56.593 54.840 -0.056 0.000 0.745 184 L CB -0.683 41.266 42.059 -0.185 0.000 0.898 184 L HN 0.144 nan 8.230 nan 0.000 0.433 185 Y N -1.466 118.895 120.300 0.103 0.000 2.224 185 Y HA -0.302 4.248 4.550 -0.000 0.000 0.289 185 Y C 2.810 178.803 175.900 0.154 0.000 1.146 185 Y CA 1.199 59.367 58.100 0.113 0.000 1.182 185 Y CB -0.532 37.974 38.460 0.077 0.000 0.983 185 Y HN 0.420 nan 8.280 nan 0.000 0.524 186 H N 1.309 120.503 119.070 0.206 0.000 2.321 186 H HA -0.169 4.387 4.556 0.000 0.000 0.300 186 H C 2.396 177.828 175.328 0.172 0.000 1.087 186 H CA 1.843 57.978 56.048 0.145 0.000 1.319 186 H CB -0.094 29.712 29.762 0.072 0.000 1.379 186 H HN 0.271 nan 8.280 nan 0.000 0.501 187 R N 0.276 120.925 120.500 0.248 0.000 2.075 187 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 187 R C 2.809 179.174 176.300 0.108 0.000 1.126 187 R CA 1.105 57.300 56.100 0.157 0.000 0.963 187 R CB -0.074 30.308 30.300 0.136 0.000 0.858 187 R HN 0.311 nan 8.270 nan 0.000 0.435 188 L N -0.374 120.939 121.223 0.149 0.000 2.093 188 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 188 L C 2.507 179.453 176.870 0.125 0.000 1.085 188 L CA 1.134 56.051 54.840 0.128 0.000 0.755 188 L CB -0.749 41.411 42.059 0.168 0.000 0.904 188 L HN 0.482 nan 8.230 nan 0.000 0.435 189 W N 1.655 122.949 121.300 -0.010 0.000 2.355 189 W HA -0.276 4.384 4.660 0.000 0.000 0.309 189 W C 2.449 178.923 176.519 -0.074 0.000 1.206 189 W CA 2.086 59.404 57.345 -0.044 0.000 1.284 189 W CB -0.150 29.274 29.460 -0.060 0.000 1.145 189 W HN 0.264 nan 8.180 nan 0.000 0.502 190 Q N 0.533 120.405 119.800 0.120 0.000 2.084 190 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 190 Q C 2.385 178.354 176.000 -0.051 0.000 0.978 190 Q CA 2.845 58.655 55.803 0.012 0.000 0.844 190 Q CB -1.201 27.519 28.738 -0.029 0.000 0.898 190 Q HN 0.185 nan 8.270 nan 0.000 0.426 191 G N -0.440 108.342 108.800 -0.030 0.000 2.443 191 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 191 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 191 G C 1.285 176.137 174.900 -0.080 0.000 1.131 191 G CA 0.612 45.688 45.100 -0.040 0.000 0.775 191 G HN 0.500 nan 8.290 nan 0.000 0.547 192 A N 0.026 122.767 122.820 -0.133 0.000 2.238 192 A HA 0.551 4.871 4.320 -0.000 0.000 0.208 192 A C 1.451 178.899 177.584 -0.227 0.000 1.177 192 A CA 0.872 52.801 52.037 -0.180 0.000 0.804 192 A CB -0.130 18.733 19.000 -0.228 0.000 0.823 192 A HN 0.517 nan 8.150 nan 0.000 0.482 193 G N 0.045 108.711 108.800 -0.223 0.000 2.613 193 G HA2 0.541 4.501 3.960 -0.000 0.000 0.303 193 G HA3 0.541 4.501 3.960 -0.000 0.000 0.303 193 G C -2.394 172.439 174.900 -0.112 0.000 1.312 193 G CA -1.312 43.669 45.100 -0.198 0.000 1.036 193 G HN 0.186 nan 8.290 nan 0.000 0.513 194 P HA 0.560 nan 4.420 nan 0.000 0.275 194 P C -0.450 176.786 177.300 -0.107 0.000 1.228 194 P CA 0.090 63.138 63.100 -0.086 0.000 0.786 194 P CB 1.620 33.291 31.700 -0.048 0.000 0.927 195 A N 0.000 122.746 122.820 -0.123 0.000 2.254 195 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 195 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 195 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486