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 3krf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 F N 1.552 121.540 119.950 0.064 0.000 2.404 2 F HA 0.396 4.923 4.527 -0.001 0.000 0.339 2 F C 0.482 176.339 175.800 0.095 0.000 1.105 2 F CA 0.631 58.674 58.000 0.072 0.000 1.087 2 F CB 1.008 40.041 39.000 0.056 0.000 1.143 2 F HN 0.912 nan 8.300 nan 0.000 0.491 3 D N 2.790 123.375 120.400 0.309 0.000 2.803 3 D HA -0.304 4.335 4.640 -0.001 0.000 0.233 3 D C 0.521 176.936 176.300 0.192 0.000 1.182 3 D CA 0.452 54.581 54.000 0.214 0.000 0.726 3 D CB -1.122 39.778 40.800 0.168 0.000 0.987 3 D HN 0.450 nan 8.370 nan 0.000 0.412 4 F N 1.218 121.222 119.950 0.091 0.000 2.134 4 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 4 F C 1.888 177.745 175.800 0.095 0.000 1.097 4 F CA 1.954 59.992 58.000 0.062 0.000 1.264 4 F CB -0.006 39.005 39.000 0.019 0.000 1.001 4 F HN 0.147 nan 8.300 nan 0.000 0.479 5 D N 0.268 120.571 120.400 -0.162 0.000 2.123 5 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 5 D C 2.478 178.663 176.300 -0.192 0.000 0.992 5 D CA 1.623 55.480 54.000 -0.238 0.000 0.833 5 D CB -1.064 39.717 40.800 -0.032 0.000 0.954 5 D HN 0.484 nan 8.370 nan 0.000 0.455 6 G N 0.054 108.811 108.800 -0.072 0.000 2.422 6 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 6 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 6 G C 1.568 176.421 174.900 -0.078 0.000 1.146 6 G CA 0.721 45.792 45.100 -0.050 0.000 0.769 6 G HN 0.335 nan 8.290 nan 0.000 0.547 7 Y N 0.738 120.928 120.300 -0.183 0.000 2.145 7 Y HA -0.126 4.423 4.550 -0.001 0.000 0.286 7 Y C 2.796 178.541 175.900 -0.258 0.000 1.145 7 Y CA 1.871 59.864 58.100 -0.179 0.000 1.148 7 Y CB -0.017 38.358 38.460 -0.143 0.000 0.981 7 Y HN 0.071 nan 8.280 nan 0.000 0.507 8 M N -0.525 118.903 119.600 -0.287 0.000 2.229 8 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 8 M C 2.194 178.324 176.300 -0.282 0.000 1.063 8 M CA 1.217 56.314 55.300 -0.339 0.000 1.114 8 M CB -1.179 31.125 32.600 -0.493 0.000 1.387 8 M HN 0.480 nan 8.290 nan 0.000 0.420 9 L N 0.145 121.222 121.223 -0.243 0.000 2.156 9 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 9 L C 2.499 179.263 176.870 -0.176 0.000 1.095 9 L CA 1.578 56.313 54.840 -0.175 0.000 0.770 9 L CB -0.373 41.610 42.059 -0.127 0.000 0.914 9 L HN 0.149 nan 8.230 nan 0.000 0.439 10 R N -0.760 119.609 120.500 -0.219 0.000 2.075 10 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 10 R C 2.152 178.315 176.300 -0.229 0.000 1.126 10 R CA 1.036 57.014 56.100 -0.204 0.000 0.963 10 R CB -0.192 29.975 30.300 -0.222 0.000 0.858 10 R HN 0.201 nan 8.270 nan 0.000 0.435 11 K N 0.650 120.854 120.400 -0.327 0.000 2.002 11 K HA -0.073 4.247 4.320 -0.001 0.000 0.209 11 K C 2.093 178.590 176.600 -0.171 0.000 1.048 11 K CA 1.597 57.720 56.287 -0.274 0.000 0.930 11 K CB -0.625 31.674 32.500 -0.336 0.000 0.714 11 K HN 0.154 nan 8.250 nan 0.000 0.438 12 A N 2.172 124.896 122.820 -0.159 0.000 1.940 12 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 12 A C 2.246 179.777 177.584 -0.088 0.000 1.176 12 A CA 1.682 53.653 52.037 -0.110 0.000 0.631 12 A CB -0.316 18.622 19.000 -0.105 0.000 0.814 12 A HN 0.135 nan 8.150 nan 0.000 0.446 13 K N 0.556 120.899 120.400 -0.096 0.000 2.002 13 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 13 K C 2.379 178.939 176.600 -0.066 0.000 1.048 13 K CA 1.990 58.232 56.287 -0.075 0.000 0.930 13 K CB -0.545 31.908 32.500 -0.078 0.000 0.714 13 K HN 0.611 nan 8.250 nan 0.000 0.438 14 S N 0.040 115.693 115.700 -0.078 0.000 2.423 14 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 14 S C 2.219 176.791 174.600 -0.047 0.000 1.014 14 S CA 1.073 59.236 58.200 -0.061 0.000 0.965 14 S CB -0.422 62.737 63.200 -0.069 0.000 0.785 14 S HN 0.043 nan 8.310 nan 0.000 0.495 15 V N 3.064 122.944 119.914 -0.055 0.000 2.323 15 V HA -0.123 3.996 4.120 -0.001 0.000 0.244 15 V C 2.449 178.526 176.094 -0.028 0.000 1.041 15 V CA 1.801 64.077 62.300 -0.040 0.000 1.025 15 V CB -0.925 30.867 31.823 -0.051 0.000 0.656 15 V HN 0.460 nan 8.190 nan 0.000 0.451 16 N N 0.284 118.963 118.700 -0.036 0.000 2.149 16 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 16 N C 1.797 177.295 175.510 -0.021 0.000 1.019 16 N CA 1.369 54.402 53.050 -0.028 0.000 0.857 16 N CB -0.313 38.154 38.487 -0.033 0.000 0.997 16 N HN 0.388 nan 8.380 nan 0.000 0.426 17 K N 1.014 121.400 120.400 -0.022 0.000 2.026 17 K HA 0.057 4.376 4.320 -0.001 0.000 0.208 17 K C 1.846 178.443 176.600 -0.005 0.000 1.048 17 K CA 1.326 57.604 56.287 -0.015 0.000 0.929 17 K CB -0.452 32.037 32.500 -0.019 0.000 0.713 17 K HN 0.123 nan 8.250 nan 0.000 0.439 18 A N 0.409 123.229 122.820 -0.000 0.000 1.969 18 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 18 A C 2.131 179.723 177.584 0.013 0.000 1.169 18 A CA 1.257 53.306 52.037 0.020 0.000 0.635 18 A CB -0.606 18.415 19.000 0.034 0.000 0.810 18 A HN 0.295 nan 8.150 nan 0.000 0.445 19 L N -0.837 120.386 121.223 0.000 0.000 2.017 19 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 19 L C 2.666 179.528 176.870 -0.014 0.000 1.073 19 L CA 1.892 56.727 54.840 -0.008 0.000 0.745 19 L CB -0.542 41.513 42.059 -0.007 0.000 0.894 19 L HN 0.533 nan 8.230 nan 0.000 0.432 20 E N 0.622 120.815 120.200 -0.011 0.000 2.085 20 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 20 E C 2.069 178.661 176.600 -0.013 0.000 0.994 20 E CA 1.702 58.095 56.400 -0.013 0.000 0.801 20 E CB -0.106 29.587 29.700 -0.011 0.000 0.743 20 E HN 0.385 nan 8.360 nan 0.000 0.453 21 A N 0.576 123.393 122.820 -0.005 0.000 1.930 21 A HA 0.056 4.376 4.320 -0.001 0.000 0.217 21 A C 2.419 180.004 177.584 0.002 0.000 1.175 21 A CA 1.760 53.799 52.037 0.003 0.000 0.627 21 A CB -0.879 18.132 19.000 0.019 0.000 0.815 21 A HN 0.411 nan 8.150 nan 0.000 0.443 22 A N -0.888 121.923 122.820 -0.015 0.000 1.969 22 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 22 A C 0.826 178.395 177.584 -0.025 0.000 1.169 22 A CA 1.417 53.431 52.037 -0.037 0.000 0.635 22 A CB -0.239 18.628 19.000 -0.223 0.000 0.810 22 A HN 0.509 nan 8.150 nan 0.000 0.445 23 V N 2.051 121.925 119.914 -0.067 0.000 2.327 23 V HA 0.227 4.346 4.120 -0.001 0.000 0.272 23 V C -0.823 175.223 176.094 -0.079 0.000 1.019 23 V CA -0.775 61.444 62.300 -0.135 0.000 0.814 23 V CB 0.933 32.688 31.823 -0.115 0.000 1.040 23 V HN 0.418 nan 8.190 nan 0.000 0.440 24 Q N 2.884 122.626 119.800 -0.097 0.000 2.260 24 Q HA 0.519 4.858 4.340 -0.001 0.000 0.242 24 Q C -0.039 175.888 176.000 -0.120 0.000 0.932 24 Q CA -0.693 55.056 55.803 -0.090 0.000 0.891 24 Q CB 1.643 30.322 28.738 -0.098 0.000 1.222 24 Q HN 0.434 nan 8.270 nan 0.000 0.453 25 M N 2.203 121.750 119.600 -0.089 0.000 2.239 25 M HA 0.094 4.573 4.480 -0.001 0.000 0.348 25 M C 0.199 176.365 176.300 -0.223 0.000 1.239 25 M CA 0.935 56.177 55.300 -0.097 0.000 1.114 25 M CB -0.360 32.214 32.600 -0.044 0.000 1.641 25 M HN 0.579 nan 8.290 nan 0.000 0.453 26 K N 1.417 121.590 120.400 -0.378 0.000 2.658 26 K HA 0.371 4.690 4.320 -0.001 0.000 0.293 26 K C -1.273 175.124 176.600 -0.338 0.000 1.026 26 K CA -0.948 55.099 56.287 -0.401 0.000 0.871 26 K CB 1.212 33.419 32.500 -0.490 0.000 1.524 26 K HN 0.384 nan 8.250 nan 0.000 0.400 27 E N 2.358 122.453 120.200 -0.174 0.000 2.360 27 E HA 0.158 4.507 4.350 -0.001 0.000 0.269 27 E C -2.025 174.599 176.600 0.041 0.000 1.022 27 E CA -1.441 54.937 56.400 -0.038 0.000 0.887 27 E CB 0.567 30.250 29.700 -0.028 0.000 0.990 27 E HN 0.396 nan 8.360 nan 0.000 0.426 28 P HA 0.119 nan 4.420 nan 0.000 0.282 28 P C 0.797 178.180 177.300 0.139 0.000 1.262 28 P CA -0.151 63.002 63.100 0.089 0.000 0.773 28 P CB 0.922 32.655 31.700 0.056 0.000 0.879 29 L N 2.554 123.817 121.223 0.068 0.000 2.043 29 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 29 L C 2.402 179.295 176.870 0.039 0.000 1.075 29 L CA 1.795 56.669 54.840 0.057 0.000 0.752 29 L CB -0.761 41.315 42.059 0.027 0.000 0.891 29 L HN 0.411 nan 8.230 nan 0.000 0.432 30 K N -0.326 120.085 120.400 0.019 0.000 2.148 30 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 30 K C 2.062 178.569 176.600 -0.155 0.000 1.050 30 K CA 0.926 57.197 56.287 -0.027 0.000 0.942 30 K CB -0.007 32.511 32.500 0.030 0.000 0.724 30 K HN 0.213 nan 8.250 nan 0.000 0.446 31 I N 0.681 121.183 120.570 -0.113 0.000 2.163 31 I HA -0.198 3.972 4.170 -0.001 0.000 0.240 31 I C 2.000 177.926 176.117 -0.317 0.000 1.081 31 I CA 1.750 62.916 61.300 -0.222 0.000 1.353 31 I CB -1.288 36.574 38.000 -0.230 0.000 1.054 31 I HN 0.191 nan 8.210 nan 0.000 0.407 32 H N 0.225 119.199 119.070 -0.161 0.000 2.423 32 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 32 H C 2.187 177.408 175.328 -0.179 0.000 1.075 32 H CA 1.414 57.363 56.048 -0.165 0.000 1.342 32 H CB -0.025 29.654 29.762 -0.138 0.000 1.395 32 H HN 0.365 nan 8.280 nan 0.000 0.530 33 E N 0.004 120.148 120.200 -0.093 0.000 2.077 33 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 33 E C 2.333 178.691 176.600 -0.404 0.000 0.989 33 E CA 1.088 57.406 56.400 -0.137 0.000 0.800 33 E CB -0.007 29.655 29.700 -0.064 0.000 0.746 33 E HN 0.327 nan 8.360 nan 0.000 0.452 34 S N -0.305 114.925 115.700 -0.784 0.000 2.402 34 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 34 S C 1.987 176.385 174.600 -0.337 0.000 1.021 34 S CA 1.069 58.659 58.200 -1.017 0.000 0.974 34 S CB -0.114 62.492 63.200 -0.990 0.000 0.800 34 S HN 0.243 nan 8.310 nan 0.000 0.484 35 M N 0.504 119.956 119.600 -0.247 0.000 2.086 35 M HA -0.062 4.418 4.480 -0.001 0.000 0.261 35 M C 2.446 178.716 176.300 -0.050 0.000 1.067 35 M CA 1.614 56.833 55.300 -0.135 0.000 1.116 35 M CB -0.321 32.172 32.600 -0.178 0.000 1.348 35 M HN 0.237 nan 8.290 nan 0.000 0.407 36 R N -1.068 119.414 120.500 -0.031 0.000 2.115 36 R HA -0.121 4.218 4.340 -0.001 0.000 0.226 36 R C 2.109 178.454 176.300 0.074 0.000 1.100 36 R CA 1.288 57.398 56.100 0.016 0.000 0.980 36 R CB -0.654 29.658 30.300 0.020 0.000 0.875 36 R HN 0.365 nan 8.270 nan 0.000 0.445 37 Y N 1.427 121.719 120.300 -0.013 0.000 2.069 37 Y HA -0.360 4.189 4.550 -0.002 0.000 0.278 37 Y C 2.212 178.150 175.900 0.063 0.000 1.175 37 Y CA 2.187 60.336 58.100 0.082 0.000 1.134 37 Y CB -0.046 38.539 38.460 0.209 0.000 0.965 37 Y HN -0.046 nan 8.280 nan 0.000 0.498 38 S N -0.208 115.581 115.700 0.148 0.000 2.388 38 S HA -0.091 4.378 4.470 -0.001 0.000 0.223 38 S C 1.733 176.324 174.600 -0.015 0.000 1.034 38 S CA 0.827 59.046 58.200 0.032 0.000 0.963 38 S CB -0.523 62.745 63.200 0.113 0.000 0.827 38 S HN 0.403 nan 8.310 nan 0.000 0.481 39 L N 1.822 123.045 121.223 0.000 0.000 2.046 39 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 39 L C 1.469 178.330 176.870 -0.014 0.000 1.077 39 L CA 1.760 56.597 54.840 -0.005 0.000 0.747 39 L CB -0.439 41.618 42.059 -0.003 0.000 0.896 39 L HN 0.275 nan 8.230 nan 0.000 0.432 40 L N -0.736 120.473 121.223 -0.023 0.000 2.629 40 L HA 0.213 4.553 4.340 -0.001 0.000 0.230 40 L C 1.970 178.809 176.870 -0.052 0.000 1.151 40 L CA 0.321 55.143 54.840 -0.029 0.000 0.924 40 L CB -0.593 41.456 42.059 -0.018 0.000 1.137 40 L HN 0.218 nan 8.230 nan 0.000 0.457 41 A N 0.569 123.341 122.820 -0.081 0.000 2.264 41 A HA 0.296 4.615 4.320 -0.001 0.000 0.207 41 A C 1.384 178.930 177.584 -0.064 0.000 1.196 41 A CA 0.686 52.656 52.037 -0.110 0.000 0.778 41 A CB -0.892 18.008 19.000 -0.166 0.000 0.779 41 A HN 0.484 nan 8.150 nan 0.000 0.483 42 G N -2.491 106.285 108.800 -0.041 0.000 2.892 42 G HA2 0.404 4.364 3.960 -0.001 0.000 0.686 42 G HA3 0.404 4.364 3.960 -0.001 0.000 0.686 42 G C 0.199 175.090 174.900 -0.016 0.000 1.244 42 G CA -0.180 44.902 45.100 -0.029 0.000 0.947 42 G HN 1.879 nan 8.290 nan 0.000 0.584 43 G N 0.223 109.017 108.800 -0.011 0.000 2.554 43 G HA2 0.665 4.624 3.960 -0.001 0.000 0.306 43 G HA3 0.665 4.624 3.960 -0.001 0.000 0.306 43 G C 0.510 175.399 174.900 -0.018 0.000 1.320 43 G CA 0.358 45.460 45.100 0.003 0.000 0.800 43 G HN 0.956 nan 8.290 nan 0.000 0.481 44 K N -0.417 119.970 120.400 -0.023 0.000 2.432 44 K HA 0.023 4.342 4.320 -0.001 0.000 0.196 44 K C 0.771 177.326 176.600 -0.076 0.000 1.038 44 K CA 0.330 56.588 56.287 -0.049 0.000 0.986 44 K CB -0.052 32.427 32.500 -0.036 0.000 0.782 44 K HN 0.307 nan 8.250 nan 0.000 0.485 45 R N -0.479 119.975 120.500 -0.076 0.000 3.516 45 R HA -0.159 4.180 4.340 -0.001 0.000 0.271 45 R C 0.829 177.069 176.300 -0.100 0.000 1.098 45 R CA 0.691 56.740 56.100 -0.086 0.000 0.732 45 R CB -3.019 27.236 30.300 -0.074 0.000 1.152 45 R HN 0.166 nan 8.270 nan 0.000 0.455 46 V N -0.091 119.750 119.914 -0.121 0.000 2.332 46 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 46 V C 2.585 178.619 176.094 -0.101 0.000 1.055 46 V CA 2.506 64.746 62.300 -0.100 0.000 1.038 46 V CB -0.290 31.456 31.823 -0.130 0.000 0.651 46 V HN 0.400 nan 8.190 nan 0.000 0.450 47 R N -0.151 120.254 120.500 -0.159 0.000 2.070 47 R HA -0.123 4.216 4.340 -0.001 0.000 0.233 47 R C 0.154 176.404 176.300 -0.082 0.000 1.137 47 R CA 1.974 57.991 56.100 -0.137 0.000 0.945 47 R CB -1.601 28.586 30.300 -0.188 0.000 0.845 47 R HN 0.446 nan 8.270 nan 0.000 0.430 48 P HA -0.216 nan 4.420 nan 0.000 0.215 48 P C 1.320 178.594 177.300 -0.043 0.000 1.153 48 P CA 1.180 64.247 63.100 -0.055 0.000 0.853 48 P CB -0.065 31.602 31.700 -0.055 0.000 0.788 49 M N -0.799 118.777 119.600 -0.040 0.000 2.086 49 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 49 M C 1.869 178.191 176.300 0.036 0.000 1.067 49 M CA 1.952 57.251 55.300 -0.003 0.000 1.116 49 M CB -1.392 31.218 32.600 0.018 0.000 1.348 49 M HN -0.076 nan 8.290 nan 0.000 0.407 50 L N -0.198 121.039 121.223 0.024 0.000 2.012 50 L HA -0.307 4.032 4.340 -0.001 0.000 0.210 50 L C 2.942 179.816 176.870 0.006 0.000 1.073 50 L CA 1.632 56.495 54.840 0.037 0.000 0.748 50 L CB -0.964 41.113 42.059 0.031 0.000 0.891 50 L HN 0.531 nan 8.230 nan 0.000 0.431 51 C N 0.357 119.648 119.300 -0.015 0.000 2.436 51 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 51 C C 2.726 177.701 174.990 -0.024 0.000 1.241 51 C CA 0.793 59.794 59.018 -0.027 0.000 1.721 51 C CB -0.652 27.066 27.740 -0.038 0.000 2.043 51 C HN 0.413 nan 8.230 nan 0.000 0.472 52 I N 1.469 122.027 120.570 -0.019 0.000 2.142 52 I HA -0.174 3.996 4.170 -0.001 0.000 0.240 52 I C 2.893 179.011 176.117 0.003 0.000 1.078 52 I CA 1.754 63.045 61.300 -0.015 0.000 1.343 52 I CB -0.730 37.254 38.000 -0.027 0.000 1.046 52 I HN 0.417 nan 8.210 nan 0.000 0.405 53 A N 0.782 123.622 122.820 0.033 0.000 1.908 53 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 53 A C 2.514 180.065 177.584 -0.055 0.000 1.181 53 A CA 2.121 54.184 52.037 0.043 0.000 0.627 53 A CB -0.862 18.184 19.000 0.078 0.000 0.818 53 A HN 0.470 nan 8.150 nan 0.000 0.445 54 A N -1.503 121.271 122.820 -0.077 0.000 1.929 54 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 54 A C 2.362 179.891 177.584 -0.092 0.000 1.176 54 A CA 1.517 53.476 52.037 -0.130 0.000 0.628 54 A CB -1.284 17.658 19.000 -0.095 0.000 0.816 54 A HN 0.733 nan 8.150 nan 0.000 0.444 55 C N -0.197 119.073 119.300 -0.051 0.000 2.453 55 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 55 C C 2.565 177.541 174.990 -0.023 0.000 1.262 55 C CA 1.512 60.511 59.018 -0.032 0.000 1.718 55 C CB -1.197 26.529 27.740 -0.024 0.000 2.031 55 C HN 0.697 nan 8.230 nan 0.000 0.480 56 E N -0.040 120.150 120.200 -0.017 0.000 2.150 56 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 56 E C 1.922 178.518 176.600 -0.007 0.000 0.985 56 E CA 1.031 57.433 56.400 0.004 0.000 0.814 56 E CB -0.291 29.427 29.700 0.030 0.000 0.752 56 E HN 0.604 nan 8.360 nan 0.000 0.466 57 L N 0.959 122.143 121.223 -0.064 0.000 2.081 57 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 57 L C 1.991 178.839 176.870 -0.038 0.000 1.080 57 L CA 1.484 56.250 54.840 -0.123 0.000 0.754 57 L CB -0.121 41.731 42.059 -0.345 0.000 0.893 57 L HN 0.097 nan 8.230 nan 0.000 0.433 58 V N -3.285 116.623 119.914 -0.010 0.000 3.342 58 V HA 0.620 4.740 4.120 -0.001 0.000 0.322 58 V C 1.302 177.414 176.094 0.030 0.000 1.370 58 V CA 0.271 62.603 62.300 0.052 0.000 1.170 58 V CB -0.521 31.345 31.823 0.070 0.000 1.101 58 V HN 0.563 nan 8.190 nan 0.000 0.442 59 G N -0.690 108.126 108.800 0.027 0.000 2.195 59 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.224 59 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.224 59 G C 0.665 175.577 174.900 0.021 0.000 0.990 59 G CA -0.009 45.110 45.100 0.031 0.000 0.639 59 G HN 1.321 nan 8.290 nan 0.000 0.514 60 G N 0.097 108.904 108.800 0.011 0.000 2.588 60 G HA2 0.561 4.520 3.960 -0.001 0.000 0.278 60 G HA3 0.561 4.520 3.960 -0.001 0.000 0.278 60 G C -0.178 174.724 174.900 0.004 0.000 1.307 60 G CA 0.550 45.653 45.100 0.004 0.000 1.016 60 G HN 0.905 nan 8.290 nan 0.000 0.503 61 D N -2.903 117.496 120.400 -0.002 0.000 2.490 61 D HA 0.229 4.869 4.640 -0.001 0.000 0.232 61 D C 0.844 177.137 176.300 -0.011 0.000 1.053 61 D CA -0.801 53.197 54.000 -0.003 0.000 0.914 61 D CB 1.863 42.661 40.800 -0.002 0.000 1.431 61 D HN 0.472 nan 8.370 nan 0.000 0.483 62 E N 0.733 120.925 120.200 -0.013 0.000 2.114 62 E HA -0.328 4.021 4.350 -0.001 0.000 0.199 62 E C 1.415 178.000 176.600 -0.025 0.000 1.008 62 E CA 1.640 58.027 56.400 -0.023 0.000 0.810 62 E CB 0.035 29.717 29.700 -0.031 0.000 0.739 62 E HN 0.395 nan 8.360 nan 0.000 0.456 63 S N -0.803 114.884 115.700 -0.021 0.000 2.359 63 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 63 S C 1.968 176.550 174.600 -0.029 0.000 1.035 63 S CA 1.965 60.152 58.200 -0.022 0.000 1.018 63 S CB -0.505 62.685 63.200 -0.017 0.000 0.876 63 S HN 0.451 nan 8.310 nan 0.000 0.448 64 T N 1.604 116.140 114.554 -0.029 0.000 2.788 64 T HA 0.043 4.392 4.350 -0.001 0.000 0.268 64 T C 1.880 176.551 174.700 -0.048 0.000 1.044 64 T CA 1.299 63.377 62.100 -0.037 0.000 1.139 64 T CB -0.461 68.389 68.868 -0.030 0.000 0.867 64 T HN 0.498 nan 8.240 nan 0.000 0.454 65 A N 0.598 123.394 122.820 -0.041 0.000 2.178 65 A HA 0.249 4.569 4.320 -0.001 0.000 0.211 65 A C 2.046 179.602 177.584 -0.047 0.000 1.157 65 A CA 0.490 52.500 52.037 -0.045 0.000 0.780 65 A CB -0.495 18.483 19.000 -0.036 0.000 0.828 65 A HN 0.340 nan 8.150 nan 0.000 0.476 66 M N 0.949 120.526 119.600 -0.039 0.000 2.080 66 M HA -0.052 4.427 4.480 -0.001 0.000 0.260 66 M C -1.075 175.219 176.300 -0.011 0.000 1.068 66 M CA 1.713 57.000 55.300 -0.021 0.000 1.109 66 M CB -1.243 31.353 32.600 -0.007 0.000 1.342 66 M HN 0.125 nan 8.290 nan 0.000 0.405 67 P HA -0.055 nan 4.420 nan 0.000 0.215 67 P C 1.204 178.459 177.300 -0.074 0.000 1.157 67 P CA 2.256 65.263 63.100 -0.155 0.000 0.863 67 P CB -0.353 31.069 31.700 -0.464 0.000 0.787 68 A N -0.093 122.666 122.820 -0.102 0.000 1.972 68 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 68 A C 2.290 179.837 177.584 -0.061 0.000 1.169 68 A CA 2.064 54.047 52.037 -0.091 0.000 0.635 68 A CB -1.599 17.349 19.000 -0.087 0.000 0.810 68 A HN 0.194 nan 8.150 nan 0.000 0.446 69 A N -1.032 121.764 122.820 -0.039 0.000 1.898 69 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 69 A C 2.299 179.871 177.584 -0.020 0.000 1.181 69 A CA 1.632 53.648 52.037 -0.034 0.000 0.620 69 A CB -1.233 17.749 19.000 -0.030 0.000 0.819 69 A HN 0.591 nan 8.150 nan 0.000 0.442 70 C N -1.042 118.267 119.300 0.015 0.000 2.429 70 C HA 0.074 4.533 4.460 -0.001 0.000 0.277 70 C C 3.313 178.313 174.990 0.017 0.000 1.262 70 C CA 0.675 59.715 59.018 0.037 0.000 1.733 70 C CB -1.345 26.457 27.740 0.104 0.000 2.010 70 C HN 0.702 nan 8.230 nan 0.000 0.483 71 A N 1.268 124.087 122.820 -0.002 0.000 1.865 71 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 71 A C 2.308 179.839 177.584 -0.088 0.000 1.191 71 A CA 2.676 54.667 52.037 -0.077 0.000 0.623 71 A CB -1.049 17.849 19.000 -0.170 0.000 0.826 71 A HN 0.673 nan 8.150 nan 0.000 0.444 72 V N -1.898 117.967 119.914 -0.082 0.000 2.594 72 V HA -0.194 3.925 4.120 -0.001 0.000 0.253 72 V C 2.134 178.217 176.094 -0.018 0.000 1.069 72 V CA 2.661 64.920 62.300 -0.068 0.000 1.082 72 V CB -0.922 30.856 31.823 -0.074 0.000 0.680 72 V HN 0.540 nan 8.190 nan 0.000 0.469 73 E N 0.375 120.570 120.200 -0.007 0.000 2.152 73 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 73 E C 2.057 178.693 176.600 0.060 0.000 0.983 73 E CA 1.464 57.888 56.400 0.040 0.000 0.818 73 E CB -0.411 29.299 29.700 0.016 0.000 0.758 73 E HN 0.641 nan 8.360 nan 0.000 0.467 74 M N -0.233 119.380 119.600 0.021 0.000 2.067 74 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 74 M C 1.724 178.022 176.300 -0.003 0.000 1.069 74 M CA 1.093 56.403 55.300 0.015 0.000 1.117 74 M CB -0.276 32.337 32.600 0.021 0.000 1.334 74 M HN 0.193 nan 8.290 nan 0.000 0.407 75 I N -0.426 120.135 120.570 -0.014 0.000 2.142 75 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 75 I C 2.447 178.563 176.117 -0.000 0.000 1.078 75 I CA 1.923 63.211 61.300 -0.020 0.000 1.343 75 I CB -1.794 36.188 38.000 -0.031 0.000 1.046 75 I HN 0.376 nan 8.210 nan 0.000 0.405 76 H N 1.242 120.278 119.070 -0.057 0.000 2.289 76 H HA -0.185 4.370 4.556 -0.001 0.000 0.294 76 H C 2.177 177.480 175.328 -0.041 0.000 1.095 76 H CA 2.761 58.778 56.048 -0.052 0.000 1.256 76 H CB -0.336 29.390 29.762 -0.060 0.000 1.359 76 H HN 0.231 nan 8.280 nan 0.000 0.487 77 T N 0.881 115.352 114.554 -0.139 0.000 2.708 77 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 77 T C 1.987 176.593 174.700 -0.156 0.000 1.037 77 T CA 2.118 64.113 62.100 -0.174 0.000 1.146 77 T CB -0.352 68.486 68.868 -0.050 0.000 0.865 77 T HN 0.582 nan 8.240 nan 0.000 0.435 78 M N 2.275 121.791 119.600 -0.139 0.000 2.394 78 M HA 0.115 4.594 4.480 -0.001 0.000 0.264 78 M C 2.153 178.307 176.300 -0.243 0.000 1.073 78 M CA 1.596 56.771 55.300 -0.208 0.000 1.111 78 M CB -1.005 31.443 32.600 -0.254 0.000 1.401 78 M HN 0.159 nan 8.290 nan 0.000 0.448 79 S N 0.672 116.271 115.700 -0.168 0.000 2.387 79 S HA 0.008 4.477 4.470 -0.001 0.000 0.226 79 S C 1.962 176.522 174.600 -0.066 0.000 1.026 79 S CA 0.903 59.046 58.200 -0.095 0.000 0.972 79 S CB -1.048 62.117 63.200 -0.057 0.000 0.814 79 S HN 0.648 nan 8.310 nan 0.000 0.477 80 L N 0.129 121.266 121.223 -0.144 0.000 2.093 80 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 80 L C 2.804 179.683 176.870 0.016 0.000 1.085 80 L CA 1.313 56.099 54.840 -0.090 0.000 0.755 80 L CB -0.502 41.452 42.059 -0.175 0.000 0.904 80 L HN 0.374 nan 8.230 nan 0.000 0.435 81 M N -1.622 117.993 119.600 0.025 0.000 2.175 81 M HA -0.184 4.295 4.480 -0.001 0.000 0.264 81 M C 2.089 178.515 176.300 0.211 0.000 1.063 81 M CA 1.575 56.952 55.300 0.128 0.000 1.119 81 M CB -0.426 32.243 32.600 0.114 0.000 1.377 81 M HN 0.263 nan 8.290 nan 0.000 0.415 82 H N -0.848 118.230 119.070 0.013 0.000 2.403 82 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 82 H C 1.836 177.155 175.328 -0.014 0.000 1.059 82 H CA 0.951 56.995 56.048 -0.005 0.000 1.363 82 H CB 0.121 29.884 29.762 0.001 0.000 1.410 82 H HN 0.433 nan 8.280 nan 0.000 0.528 83 D N 0.892 121.371 120.400 0.131 0.000 2.178 83 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 83 D C 0.925 177.259 176.300 0.058 0.000 0.974 83 D CA 0.816 54.862 54.000 0.076 0.000 0.841 83 D CB 0.020 40.860 40.800 0.067 0.000 0.953 83 D HN 0.295 nan 8.370 nan 0.000 0.478 84 D N 0.364 120.814 120.400 0.083 0.000 2.350 84 D HA 0.021 4.660 4.640 -0.001 0.000 0.216 84 D C 0.740 177.057 176.300 0.029 0.000 0.968 84 D CA 0.072 54.147 54.000 0.126 0.000 0.894 84 D CB 0.015 40.958 40.800 0.238 0.000 0.909 84 D HN 0.341 nan 8.370 nan 0.000 0.520 85 L N 0.886 122.009 121.223 -0.168 0.000 2.499 85 L HA -0.017 4.322 4.340 -0.001 0.000 0.281 85 L C -1.004 175.713 176.870 -0.255 0.000 1.234 85 L CA -1.097 53.468 54.840 -0.458 0.000 0.839 85 L CB 0.178 42.052 42.059 -0.307 0.000 1.104 85 L HN -0.166 nan 8.230 nan 0.000 0.500 86 P HA -0.180 nan 4.420 nan 0.000 0.216 86 P C 1.429 178.697 177.300 -0.054 0.000 1.153 86 P CA 1.425 64.481 63.100 -0.074 0.000 0.858 86 P CB -0.032 31.641 31.700 -0.045 0.000 0.789 87 C N -4.344 114.910 119.300 -0.077 0.000 2.500 87 C HA 0.191 4.651 4.460 -0.001 0.000 0.273 87 C C 1.763 176.733 174.990 -0.033 0.000 1.428 87 C CA -0.071 58.918 59.018 -0.048 0.000 1.766 87 C CB -1.602 26.105 27.740 -0.055 0.000 1.817 87 C HN 0.062 nan 8.230 nan 0.000 0.543 88 M N 1.710 121.287 119.600 -0.038 0.000 2.313 88 M HA 0.227 4.706 4.480 -0.001 0.000 0.212 88 M C 1.107 177.414 176.300 0.011 0.000 1.345 88 M CA 0.342 55.638 55.300 -0.008 0.000 1.877 88 M CB -0.899 31.699 32.600 -0.004 0.000 1.110 88 M HN 0.009 nan 8.290 nan 0.000 0.906 89 D N 0.745 121.161 120.400 0.027 0.000 2.371 89 D HA -0.023 4.616 4.640 -0.001 0.000 0.221 89 D C 0.162 176.492 176.300 0.050 0.000 0.986 89 D CA 0.376 54.402 54.000 0.044 0.000 0.899 89 D CB -0.616 40.219 40.800 0.058 0.000 0.902 89 D HN 0.606 nan 8.370 nan 0.000 0.530 90 N N 1.050 119.775 118.700 0.042 0.000 2.714 90 N HA -0.159 4.580 4.740 -0.001 0.000 0.252 90 N C -1.222 174.361 175.510 0.123 0.000 1.014 90 N CA -0.028 53.065 53.050 0.072 0.000 0.735 90 N CB -0.394 38.125 38.487 0.053 0.000 0.924 90 N HN 0.085 nan 8.380 nan 0.000 0.540 91 D N 0.308 120.800 120.400 0.154 0.000 2.304 91 D HA 0.076 4.715 4.640 -0.001 0.000 0.250 91 D C 0.544 176.934 176.300 0.149 0.000 1.107 91 D CA -0.092 53.991 54.000 0.139 0.000 0.885 91 D CB 1.128 42.001 40.800 0.122 0.000 1.192 91 D HN 0.251 nan 8.370 nan 0.000 0.436 92 D N 1.036 121.480 120.400 0.073 0.000 2.367 92 D HA 0.178 4.818 4.640 -0.001 0.000 0.207 92 D C 0.144 176.445 176.300 0.002 0.000 1.034 92 D CA 0.354 54.358 54.000 0.008 0.000 0.861 92 D CB 0.731 41.534 40.800 0.006 0.000 0.943 92 D HN 0.245 nan 8.370 nan 0.000 0.515 93 L N -0.564 120.680 121.223 0.036 0.000 2.359 93 L HA 0.543 4.882 4.340 -0.001 0.000 0.256 93 L C -0.586 176.317 176.870 0.055 0.000 1.026 93 L CA -0.911 53.952 54.840 0.039 0.000 0.828 93 L CB 3.019 45.097 42.059 0.030 0.000 1.406 93 L HN -0.359 nan 8.230 nan 0.000 0.413 94 R N 1.597 122.127 120.500 0.050 0.000 2.585 94 R HA 0.316 4.655 4.340 -0.001 0.000 0.288 94 R C -0.688 175.630 176.300 0.029 0.000 1.194 94 R CA -0.550 55.579 56.100 0.048 0.000 1.006 94 R CB 0.917 31.252 30.300 0.058 0.000 1.229 94 R HN 0.694 nan 8.270 nan 0.000 0.412 95 R N 2.635 123.154 120.500 0.031 0.000 3.531 95 R HA -0.196 4.143 4.340 -0.001 0.000 0.280 95 R C 0.482 176.789 176.300 0.012 0.000 1.130 95 R CA 1.608 57.721 56.100 0.021 0.000 0.757 95 R CB -2.430 27.876 30.300 0.011 0.000 1.218 95 R HN 1.222 nan 8.270 nan 0.000 0.454 96 G N -1.025 107.786 108.800 0.018 0.000 2.184 96 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.264 96 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.264 96 G C -0.053 174.855 174.900 0.012 0.000 0.975 96 G CA 0.956 46.064 45.100 0.014 0.000 0.642 96 G HN 0.593 nan 8.290 nan 0.000 0.536 97 K N 0.358 120.766 120.400 0.013 0.000 2.318 97 K HA 0.663 4.982 4.320 -0.001 0.000 0.249 97 K C -2.576 174.062 176.600 0.063 0.000 0.942 97 K CA -2.383 53.919 56.287 0.026 0.000 0.808 97 K CB 1.418 33.910 32.500 -0.014 0.000 1.189 97 K HN -0.067 nan 8.250 nan 0.000 0.428 98 P HA -0.070 nan 4.420 nan 0.000 0.264 98 P C -0.503 176.878 177.300 0.135 0.000 1.179 98 P CA 0.099 63.236 63.100 0.062 0.000 0.763 98 P CB 0.211 31.923 31.700 0.019 0.000 0.806 99 T N -0.569 114.002 114.554 0.029 0.000 2.868 99 T HA 0.064 4.414 4.350 -0.001 0.000 0.292 99 T C 1.352 176.098 174.700 0.076 0.000 1.028 99 T CA -0.633 61.519 62.100 0.086 0.000 1.059 99 T CB 0.417 69.311 68.868 0.043 0.000 0.991 99 T HN 0.331 nan 8.240 nan 0.000 0.531 100 N N 1.425 120.295 118.700 0.285 0.000 2.060 100 N HA -0.246 4.494 4.740 -0.001 0.000 0.195 100 N C 1.784 177.416 175.510 0.204 0.000 1.028 100 N CA 2.104 55.338 53.050 0.307 0.000 0.861 100 N CB -0.443 38.270 38.487 0.376 0.000 1.029 100 N HN 0.908 nan 8.380 nan 0.000 0.428 101 H N -1.075 118.067 119.070 0.121 0.000 2.524 101 H HA 0.043 4.598 4.556 -0.001 0.000 0.282 101 H C 1.658 176.991 175.328 0.008 0.000 1.016 101 H CA 0.476 56.570 56.048 0.077 0.000 1.270 101 H CB -0.230 29.568 29.762 0.059 0.000 1.394 101 H HN 0.205 nan 8.280 nan 0.000 0.568 102 M N 0.938 120.245 119.600 -0.488 0.000 2.288 102 M HA 0.142 4.622 4.480 -0.001 0.000 0.266 102 M C 2.487 178.603 176.300 -0.307 0.000 1.072 102 M CA 1.036 56.128 55.300 -0.347 0.000 1.132 102 M CB -0.688 31.709 32.600 -0.338 0.000 1.386 102 M HN 0.428 nan 8.290 nan 0.000 0.432 103 A N -0.732 121.825 122.820 -0.438 0.000 1.898 103 A HA -0.007 4.312 4.320 -0.001 0.000 0.214 103 A C 1.423 178.416 177.584 -0.984 0.000 1.183 103 A CA 1.115 52.663 52.037 -0.814 0.000 0.622 103 A CB -0.432 17.744 19.000 -1.373 0.000 0.824 103 A HN 0.431 nan 8.150 nan 0.000 0.444 104 F N -1.089 118.743 119.950 -0.197 0.000 2.706 104 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 104 F C 1.103 176.870 175.800 -0.056 0.000 1.096 104 F CA 0.198 58.124 58.000 -0.123 0.000 1.219 104 F CB 0.330 39.254 39.000 -0.127 0.000 1.051 104 F HN 0.411 nan 8.300 nan 0.000 0.568 105 G N 0.918 109.768 108.800 0.084 0.000 2.675 105 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 105 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 105 G C 0.165 175.154 174.900 0.148 0.000 1.215 105 G CA -0.568 44.589 45.100 0.095 0.000 0.777 105 G HN 0.240 nan 8.290 nan 0.000 0.638 106 E N -0.063 120.211 120.200 0.124 0.000 2.110 106 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 106 E C 2.705 179.337 176.600 0.052 0.000 0.988 106 E CA 1.393 57.849 56.400 0.094 0.000 0.804 106 E CB -0.044 29.675 29.700 0.031 0.000 0.745 106 E HN 0.463 nan 8.360 nan 0.000 0.458 107 S N -0.126 115.600 115.700 0.044 0.000 2.356 107 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 107 S C 2.024 176.644 174.600 0.034 0.000 1.032 107 S CA 0.917 59.133 58.200 0.026 0.000 1.005 107 S CB -0.048 63.165 63.200 0.022 0.000 0.867 107 S HN 0.077 nan 8.310 nan 0.000 0.449 108 V N 1.765 121.713 119.914 0.056 0.000 2.548 108 V HA -0.033 4.086 4.120 -0.001 0.000 0.249 108 V C 2.662 178.777 176.094 0.036 0.000 1.055 108 V CA 1.460 63.781 62.300 0.034 0.000 1.065 108 V CB -1.046 30.808 31.823 0.052 0.000 0.681 108 V HN 0.575 nan 8.190 nan 0.000 0.462 109 A N -0.179 122.700 122.820 0.099 0.000 1.873 109 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 109 A C 2.385 180.051 177.584 0.137 0.000 1.186 109 A CA 2.011 54.129 52.037 0.136 0.000 0.616 109 A CB -0.611 18.515 19.000 0.211 0.000 0.823 109 A HN 0.313 nan 8.150 nan 0.000 0.442 110 V N 0.217 120.174 119.914 0.072 0.000 2.237 110 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 110 V C 2.598 178.782 176.094 0.151 0.000 1.046 110 V CA 2.043 64.373 62.300 0.050 0.000 1.007 110 V CB -0.836 30.940 31.823 -0.078 0.000 0.638 110 V HN 0.569 nan 8.190 nan 0.000 0.445 111 L N 0.028 121.288 121.223 0.062 0.000 2.042 111 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 111 L C 2.720 179.596 176.870 0.010 0.000 1.076 111 L CA 1.657 56.518 54.840 0.035 0.000 0.749 111 L CB -0.821 41.237 42.059 -0.001 0.000 0.893 111 L HN 0.388 nan 8.230 nan 0.000 0.432 112 A N 0.249 123.058 122.820 -0.019 0.000 1.933 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 112 A C 2.406 179.964 177.584 -0.043 0.000 1.175 112 A CA 1.683 53.670 52.037 -0.084 0.000 0.628 112 A CB -1.196 17.721 19.000 -0.138 0.000 0.814 112 A HN 0.449 nan 8.150 nan 0.000 0.444 113 G N -0.076 108.742 108.800 0.029 0.000 2.421 113 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 113 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 113 G C 1.131 175.976 174.900 -0.091 0.000 1.171 113 G CA 1.212 46.255 45.100 -0.096 0.000 0.775 113 G HN 0.453 nan 8.290 nan 0.000 0.543 114 D N 1.028 121.465 120.400 0.062 0.000 2.149 114 D HA -0.056 4.584 4.640 -0.001 0.000 0.198 114 D C 2.777 179.105 176.300 0.046 0.000 0.990 114 D CA 1.232 55.275 54.000 0.072 0.000 0.839 114 D CB -0.421 40.437 40.800 0.097 0.000 0.948 114 D HN 0.323 nan 8.370 nan 0.000 0.460 115 A N 0.388 123.214 122.820 0.011 0.000 1.930 115 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 115 A C 2.354 179.972 177.584 0.057 0.000 1.175 115 A CA 0.718 52.756 52.037 0.002 0.000 0.627 115 A CB -0.656 18.278 19.000 -0.110 0.000 0.815 115 A HN 0.201 nan 8.150 nan 0.000 0.443 116 L N -1.042 120.193 121.223 0.020 0.000 2.093 116 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 116 L C 2.495 179.424 176.870 0.098 0.000 1.085 116 L CA 0.851 55.728 54.840 0.063 0.000 0.755 116 L CB -0.334 41.720 42.059 -0.008 0.000 0.904 116 L HN 0.477 nan 8.230 nan 0.000 0.435 117 L N -0.359 120.907 121.223 0.073 0.000 2.005 117 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 117 L C 2.753 179.779 176.870 0.259 0.000 1.072 117 L CA 2.323 57.238 54.840 0.126 0.000 0.744 117 L CB -0.673 41.450 42.059 0.108 0.000 0.895 117 L HN 0.348 nan 8.230 nan 0.000 0.433 118 S N -1.631 114.210 115.700 0.236 0.000 2.406 118 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 118 S C 2.132 176.905 174.600 0.287 0.000 1.020 118 S CA 0.985 59.357 58.200 0.286 0.000 0.965 118 S CB -1.327 61.978 63.200 0.175 0.000 0.798 118 S HN 0.459 nan 8.310 nan 0.000 0.488 119 F N 2.608 122.618 119.950 0.101 0.000 2.216 119 F HA 0.071 4.598 4.527 -0.001 0.000 0.300 119 F C 2.522 178.368 175.800 0.076 0.000 1.085 119 F CA 0.711 58.756 58.000 0.075 0.000 1.326 119 F CB -0.452 38.559 39.000 0.018 0.000 1.027 119 F HN 0.317 nan 8.300 nan 0.000 0.497 120 A N 0.123 122.921 122.820 -0.037 0.000 1.908 120 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 120 A C 1.943 179.335 177.584 -0.321 0.000 1.181 120 A CA 1.777 53.685 52.037 -0.214 0.000 0.627 120 A CB -1.365 17.473 19.000 -0.270 0.000 0.818 120 A HN 0.428 nan 8.150 nan 0.000 0.445 121 F N -0.276 119.627 119.950 -0.077 0.000 2.146 121 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 121 F C 2.366 178.098 175.800 -0.113 0.000 1.096 121 F CA 1.540 59.497 58.000 -0.073 0.000 1.275 121 F CB -0.312 38.667 39.000 -0.034 0.000 1.008 121 F HN 0.370 nan 8.300 nan 0.000 0.480 122 E N -0.555 119.658 120.200 0.023 0.000 2.077 122 E HA -0.309 4.040 4.350 -0.001 0.000 0.193 122 E C 2.132 178.605 176.600 -0.212 0.000 0.989 122 E CA 1.543 57.895 56.400 -0.080 0.000 0.800 122 E CB -0.205 29.453 29.700 -0.070 0.000 0.746 122 E HN 0.462 nan 8.360 nan 0.000 0.452 123 H N -0.197 118.527 119.070 -0.577 0.000 2.357 123 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 123 H C 1.949 177.122 175.328 -0.259 0.000 1.082 123 H CA 1.615 57.352 56.048 -0.519 0.000 1.342 123 H CB -0.174 29.153 29.762 -0.725 0.000 1.389 123 H HN 0.020 nan 8.280 nan 0.000 0.511 124 V N 0.581 120.333 119.914 -0.270 0.000 2.295 124 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 124 V C 2.706 178.696 176.094 -0.172 0.000 1.049 124 V CA 1.753 63.909 62.300 -0.240 0.000 1.024 124 V CB -1.228 30.485 31.823 -0.183 0.000 0.648 124 V HN 0.670 nan 8.190 nan 0.000 0.447 125 A N -0.359 122.398 122.820 -0.104 0.000 1.902 125 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 125 A C 2.267 179.811 177.584 -0.067 0.000 1.181 125 A CA 2.207 54.213 52.037 -0.051 0.000 0.623 125 A CB -0.587 18.416 19.000 0.005 0.000 0.818 125 A HN 0.591 nan 8.150 nan 0.000 0.443 126 A N -1.509 121.258 122.820 -0.088 0.000 2.095 126 A HA 0.561 4.880 4.320 -0.001 0.000 0.212 126 A C 2.077 179.603 177.584 -0.097 0.000 1.162 126 A CA 1.200 53.198 52.037 -0.065 0.000 0.753 126 A CB -0.300 18.688 19.000 -0.021 0.000 0.840 126 A HN 0.948 nan 8.150 nan 0.000 0.468 127 A N -0.893 121.800 122.820 -0.210 0.000 2.252 127 A HA 0.311 4.630 4.320 -0.001 0.000 0.213 127 A C 0.932 178.390 177.584 -0.210 0.000 1.188 127 A CA 0.443 52.337 52.037 -0.238 0.000 0.863 127 A CB -0.387 18.332 19.000 -0.468 0.000 0.893 127 A HN 0.221 nan 8.150 nan 0.000 0.495 128 T N 1.916 116.354 114.554 -0.194 0.000 2.817 128 T HA 0.353 4.702 4.350 -0.001 0.000 0.295 128 T C -0.192 174.458 174.700 -0.082 0.000 0.958 128 T CA 0.597 62.616 62.100 -0.134 0.000 1.157 128 T CB 0.458 69.256 68.868 -0.116 0.000 0.898 128 T HN 0.226 nan 8.240 nan 0.000 0.536 129 K N 1.091 121.451 120.400 -0.066 0.000 2.340 129 K HA 0.662 4.981 4.320 -0.001 0.000 0.244 129 K C 0.921 177.500 176.600 -0.036 0.000 0.973 129 K CA -0.152 56.109 56.287 -0.043 0.000 0.828 129 K CB 1.706 34.186 32.500 -0.034 0.000 1.226 129 K HN 0.614 nan 8.250 nan 0.000 0.437 130 G N -0.150 108.635 108.800 -0.026 0.000 2.137 130 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.237 130 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.237 130 G C -0.317 174.571 174.900 -0.020 0.000 1.002 130 G CA 0.165 45.253 45.100 -0.020 0.000 0.702 130 G HN 0.766 nan 8.290 nan 0.000 0.515 131 A N -0.019 122.788 122.820 -0.022 0.000 2.486 131 A HA 0.911 5.230 4.320 -0.001 0.000 0.300 131 A C -2.462 175.112 177.584 -0.016 0.000 1.048 131 A CA -1.050 50.975 52.037 -0.020 0.000 0.696 131 A CB 2.236 21.220 19.000 -0.026 0.000 1.278 131 A HN 0.297 nan 8.150 nan 0.000 0.405 132 P HA 0.317 nan 4.420 nan 0.000 0.277 132 P C -2.272 175.022 177.300 -0.009 0.000 1.240 132 P CA -1.263 61.832 63.100 -0.009 0.000 0.798 132 P CB 0.739 32.436 31.700 -0.005 0.000 0.979 133 P HA -0.253 nan 4.420 nan 0.000 0.218 133 P C 1.297 178.596 177.300 -0.002 0.000 1.154 133 P CA 1.969 65.066 63.100 -0.006 0.000 0.872 133 P CB -0.092 31.605 31.700 -0.004 0.000 0.790 134 E N -0.644 119.556 120.200 -0.001 0.000 2.150 134 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 134 E C 2.069 178.670 176.600 0.003 0.000 0.985 134 E CA 0.921 57.323 56.400 0.002 0.000 0.814 134 E CB -0.829 28.872 29.700 0.003 0.000 0.752 134 E HN 0.095 nan 8.360 nan 0.000 0.466 135 R N 0.761 121.261 120.500 -0.001 0.000 2.066 135 R HA 0.064 4.404 4.340 -0.001 0.000 0.232 135 R C 2.189 178.487 176.300 -0.004 0.000 1.131 135 R CA 1.439 57.537 56.100 -0.002 0.000 0.955 135 R CB -0.314 29.982 30.300 -0.006 0.000 0.851 135 R HN 0.251 nan 8.270 nan 0.000 0.432 136 I N 0.041 120.606 120.570 -0.009 0.000 2.286 136 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 136 I C 1.939 178.058 176.117 0.004 0.000 1.115 136 I CA 0.993 62.286 61.300 -0.012 0.000 1.392 136 I CB -0.158 37.830 38.000 -0.021 0.000 1.065 136 I HN 0.045 nan 8.210 nan 0.000 0.418 137 V N 0.527 120.447 119.914 0.010 0.000 2.548 137 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 137 V C 2.579 178.690 176.094 0.029 0.000 1.055 137 V CA 1.546 63.860 62.300 0.023 0.000 1.065 137 V CB -0.789 31.044 31.823 0.017 0.000 0.681 137 V HN 0.378 nan 8.190 nan 0.000 0.462 138 R N -0.140 120.372 120.500 0.020 0.000 2.081 138 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 138 R C 2.303 178.619 176.300 0.028 0.000 1.131 138 R CA 1.479 57.593 56.100 0.022 0.000 0.960 138 R CB -0.321 29.988 30.300 0.015 0.000 0.856 138 R HN 0.382 nan 8.270 nan 0.000 0.436 139 V N 1.258 121.182 119.914 0.018 0.000 2.343 139 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 139 V C 2.238 178.348 176.094 0.026 0.000 1.051 139 V CA 1.622 63.927 62.300 0.008 0.000 1.036 139 V CB -0.266 31.549 31.823 -0.012 0.000 0.654 139 V HN 0.340 nan 8.190 nan 0.000 0.451 140 L N -0.088 121.169 121.223 0.057 0.000 2.141 140 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 140 L C 2.573 179.557 176.870 0.189 0.000 1.094 140 L CA 1.462 56.391 54.840 0.147 0.000 0.763 140 L CB -1.009 41.161 42.059 0.185 0.000 0.908 140 L HN 0.448 nan 8.230 nan 0.000 0.437 141 G N -0.525 108.339 108.800 0.107 0.000 2.421 141 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 141 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 141 G C 1.455 176.409 174.900 0.089 0.000 1.171 141 G CA 0.320 45.473 45.100 0.089 0.000 0.775 141 G HN 0.253 nan 8.290 nan 0.000 0.543 142 E N 0.068 120.306 120.200 0.064 0.000 2.110 142 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 142 E C 2.481 179.113 176.600 0.053 0.000 0.988 142 E CA 0.646 57.075 56.400 0.048 0.000 0.804 142 E CB -0.317 29.398 29.700 0.025 0.000 0.745 142 E HN 0.377 nan 8.360 nan 0.000 0.458 143 L N 1.023 122.281 121.223 0.059 0.000 2.017 143 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 143 L C 2.255 179.220 176.870 0.157 0.000 1.073 143 L CA 2.097 56.955 54.840 0.030 0.000 0.745 143 L CB -0.836 41.151 42.059 -0.119 0.000 0.894 143 L HN 0.027 nan 8.230 nan 0.000 0.432 144 A N -1.015 121.994 122.820 0.315 0.000 1.865 144 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 144 A C 2.269 179.948 177.584 0.159 0.000 1.191 144 A CA 2.278 54.502 52.037 0.312 0.000 0.623 144 A CB -1.258 17.851 19.000 0.182 0.000 0.826 144 A HN 0.311 nan 8.150 nan 0.000 0.444 145 V N 0.973 120.954 119.914 0.112 0.000 2.490 145 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 145 V C 2.841 178.978 176.094 0.070 0.000 1.061 145 V CA 2.292 64.641 62.300 0.082 0.000 1.064 145 V CB -0.773 31.088 31.823 0.064 0.000 0.670 145 V HN 0.831 nan 8.190 nan 0.000 0.461 146 S N 0.259 115.992 115.700 0.056 0.000 2.522 146 S HA 0.042 4.511 4.470 -0.001 0.000 0.227 146 S C 1.579 176.195 174.600 0.027 0.000 0.986 146 S CA 0.983 59.194 58.200 0.019 0.000 0.929 146 S CB -0.348 62.845 63.200 -0.012 0.000 0.769 146 S HN 0.788 nan 8.310 nan 0.000 0.529 147 I N -2.664 117.948 120.570 0.069 0.000 4.240 147 I HA 0.549 4.719 4.170 -0.001 0.000 0.331 147 I C 0.954 177.131 176.117 0.100 0.000 1.381 147 I CA -0.586 60.761 61.300 0.077 0.000 1.136 147 I CB 0.010 38.061 38.000 0.085 0.000 1.137 147 I HN 0.185 nan 8.210 nan 0.000 0.411 148 G N 0.937 109.801 108.800 0.107 0.000 2.630 148 G HA2 0.183 4.143 3.960 -0.001 0.000 0.223 148 G HA3 0.183 4.143 3.960 -0.001 0.000 0.223 148 G C 0.462 175.432 174.900 0.116 0.000 1.434 148 G CA 0.088 45.251 45.100 0.105 0.000 1.057 148 G HN 0.116 nan 8.290 nan 0.000 0.570 149 S N -0.170 115.594 115.700 0.106 0.000 2.537 149 S HA -0.018 4.451 4.470 -0.001 0.000 0.240 149 S C 1.251 175.945 174.600 0.156 0.000 0.981 149 S CA 1.048 59.317 58.200 0.115 0.000 0.948 149 S CB -0.142 63.110 63.200 0.086 0.000 0.759 149 S HN 0.587 nan 8.310 nan 0.000 0.531 150 E N -0.369 119.936 120.200 0.175 0.000 2.693 150 E HA 0.295 4.645 4.350 -0.001 0.000 0.214 150 E C 0.805 177.569 176.600 0.273 0.000 0.990 150 E CA -0.217 56.328 56.400 0.243 0.000 1.047 150 E CB 1.144 30.949 29.700 0.175 0.000 1.039 150 E HN 0.386 nan 8.360 nan 0.000 0.475 151 G N 0.560 109.503 108.800 0.238 0.000 3.265 151 G HA2 0.142 4.101 3.960 -0.001 0.000 0.171 151 G HA3 0.142 4.101 3.960 -0.001 0.000 0.171 151 G C 0.502 175.486 174.900 0.141 0.000 1.110 151 G CA -0.578 44.594 45.100 0.121 0.000 0.855 151 G HN 0.096 nan 8.290 nan 0.000 0.658 152 L N 0.414 121.677 121.223 0.067 0.000 1.997 152 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 152 L C 2.841 179.774 176.870 0.105 0.000 1.074 152 L CA 1.890 56.772 54.840 0.071 0.000 0.763 152 L CB -0.342 41.745 42.059 0.048 0.000 0.890 152 L HN 0.214 nan 8.230 nan 0.000 0.434 153 V N -0.052 119.927 119.914 0.109 0.000 2.407 153 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 153 V C 2.732 178.898 176.094 0.121 0.000 1.055 153 V CA 1.615 63.980 62.300 0.109 0.000 1.049 153 V CB -0.877 31.007 31.823 0.101 0.000 0.662 153 V HN 0.635 nan 8.190 nan 0.000 0.455 154 A N 0.495 123.403 122.820 0.147 0.000 1.877 154 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 154 A C 2.437 180.131 177.584 0.182 0.000 1.186 154 A CA 1.891 54.024 52.037 0.161 0.000 0.620 154 A CB -1.249 17.856 19.000 0.175 0.000 0.822 154 A HN 0.517 nan 8.150 nan 0.000 0.443 155 G N -1.241 107.658 108.800 0.165 0.000 2.432 155 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 155 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 155 G C 1.606 176.597 174.900 0.153 0.000 1.135 155 G CA 1.304 46.505 45.100 0.168 0.000 0.767 155 G HN 0.557 nan 8.290 nan 0.000 0.550 156 Q N -0.309 119.569 119.800 0.130 0.000 2.212 156 Q HA 0.104 4.444 4.340 -0.001 0.000 0.199 156 Q C 2.547 178.607 176.000 0.100 0.000 0.950 156 Q CA 0.701 56.570 55.803 0.110 0.000 0.863 156 Q CB -0.024 28.773 28.738 0.098 0.000 0.944 156 Q HN 0.274 nan 8.270 nan 0.000 0.465 157 V N -0.893 119.081 119.914 0.100 0.000 2.283 157 V HA -0.176 3.943 4.120 -0.001 0.000 0.243 157 V C 2.060 178.202 176.094 0.080 0.000 1.039 157 V CA 1.425 63.773 62.300 0.080 0.000 1.016 157 V CB -0.476 31.389 31.823 0.070 0.000 0.650 157 V HN 0.191 nan 8.190 nan 0.000 0.449 158 V N 1.021 120.994 119.914 0.097 0.000 2.568 158 V HA -0.273 3.846 4.120 -0.001 0.000 0.253 158 V C 2.366 178.531 176.094 0.118 0.000 1.072 158 V CA 2.352 64.704 62.300 0.085 0.000 1.084 158 V CB -0.559 31.302 31.823 0.063 0.000 0.676 158 V HN 0.735 nan 8.190 nan 0.000 0.469 159 D N -0.440 120.031 120.400 0.118 0.000 2.120 159 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 159 D C 2.143 178.500 176.300 0.094 0.000 0.972 159 D CA 1.257 55.326 54.000 0.116 0.000 0.837 159 D CB 0.093 40.965 40.800 0.120 0.000 0.989 159 D HN 0.269 nan 8.370 nan 0.000 0.469 160 V N 0.331 120.292 119.914 0.079 0.000 2.626 160 V HA -0.189 3.931 4.120 -0.001 0.000 0.252 160 V C 2.460 178.584 176.094 0.050 0.000 1.067 160 V CA 1.218 63.554 62.300 0.059 0.000 1.081 160 V CB -0.211 31.642 31.823 0.049 0.000 0.686 160 V HN 0.414 nan 8.190 nan 0.000 0.468 161 C N -1.072 118.261 119.300 0.056 0.000 2.539 161 C HA 0.088 4.547 4.460 -0.001 0.000 0.268 161 C C 2.452 177.467 174.990 0.042 0.000 1.395 161 C CA 0.617 59.660 59.018 0.041 0.000 1.757 161 C CB -0.782 26.979 27.740 0.034 0.000 1.851 161 C HN 0.521 nan 8.230 nan 0.000 0.545 162 S N 0.046 115.790 115.700 0.073 0.000 2.554 162 S HA 0.051 4.520 4.470 -0.001 0.000 0.226 162 S C 1.064 175.691 174.600 0.045 0.000 0.980 162 S CA -0.039 58.200 58.200 0.066 0.000 0.939 162 S CB -0.162 63.149 63.200 0.185 0.000 0.832 162 S HN 0.627 nan 8.310 nan 0.000 0.486 163 E N 0.791 121.017 120.200 0.043 0.000 2.512 163 E HA 0.063 4.413 4.350 -0.001 0.000 0.195 163 E C 1.661 178.272 176.600 0.017 0.000 1.083 163 E CA 0.193 56.614 56.400 0.035 0.000 0.873 163 E CB 0.139 29.862 29.700 0.038 0.000 0.897 163 E HN 0.531 nan 8.360 nan 0.000 0.514 164 G N 0.672 109.476 108.800 0.006 0.000 2.768 164 G HA2 0.001 3.960 3.960 -0.001 0.000 0.201 164 G HA3 0.001 3.960 3.960 -0.001 0.000 0.201 164 G C 0.749 175.638 174.900 -0.019 0.000 1.089 164 G CA -0.320 44.777 45.100 -0.006 0.000 0.787 164 G HN 0.162 nan 8.290 nan 0.000 0.547 165 M N 2.249 121.828 119.600 -0.035 0.000 3.028 165 M HA 0.625 5.104 4.480 -0.001 0.000 0.296 165 M C 1.087 177.352 176.300 -0.059 0.000 1.314 165 M CA -0.551 54.716 55.300 -0.056 0.000 1.383 165 M CB 1.144 33.692 32.600 -0.087 0.000 1.128 165 M HN 0.054 nan 8.290 nan 0.000 0.544 166 A N 2.760 125.557 122.820 -0.037 0.000 2.309 166 A HA -0.121 4.198 4.320 -0.001 0.000 0.210 166 A C 0.880 178.439 177.584 -0.042 0.000 1.216 166 A CA 0.956 52.975 52.037 -0.030 0.000 0.731 166 A CB -0.675 18.314 19.000 -0.017 0.000 0.762 166 A HN 0.886 nan 8.150 nan 0.000 0.497 167 E N 0.423 120.585 120.200 -0.063 0.000 2.206 167 E HA 0.407 4.757 4.350 -0.001 0.000 0.244 167 E C -1.303 175.237 176.600 -0.101 0.000 1.055 167 E CA -0.260 56.099 56.400 -0.069 0.000 0.970 167 E CB 0.333 29.994 29.700 -0.065 0.000 1.256 167 E HN 0.131 nan 8.360 nan 0.000 0.456 168 V N 2.432 122.297 119.914 -0.083 0.000 2.435 168 V HA 0.545 4.664 4.120 -0.001 0.000 0.290 168 V C 0.825 176.896 176.094 -0.039 0.000 1.030 168 V CA -0.497 61.752 62.300 -0.084 0.000 0.881 168 V CB 1.669 33.488 31.823 -0.006 0.000 0.983 168 V HN 0.594 nan 8.190 nan 0.000 0.445 169 G N 2.071 110.861 108.800 -0.015 0.000 2.531 169 G HA2 0.446 4.406 3.960 -0.001 0.000 0.313 169 G HA3 0.446 4.406 3.960 -0.001 0.000 0.313 169 G C 0.591 175.492 174.900 0.001 0.000 1.238 169 G CA -0.604 44.489 45.100 -0.012 0.000 0.994 169 G HN 0.628 nan 8.290 nan 0.000 0.493 170 L N -0.258 120.954 121.223 -0.018 0.000 2.043 170 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 170 L C 2.212 179.102 176.870 0.034 0.000 1.075 170 L CA 2.634 57.460 54.840 -0.022 0.000 0.752 170 L CB -0.526 41.524 42.059 -0.016 0.000 0.891 170 L HN 0.694 nan 8.230 nan 0.000 0.432 171 D N -2.086 118.350 120.400 0.060 0.000 2.117 171 D HA -0.258 4.381 4.640 -0.001 0.000 0.197 171 D C 2.175 178.556 176.300 0.134 0.000 0.987 171 D CA 1.474 55.533 54.000 0.098 0.000 0.829 171 D CB 0.014 40.862 40.800 0.080 0.000 0.961 171 D HN 0.599 nan 8.370 nan 0.000 0.460 172 H N -0.937 118.147 119.070 0.024 0.000 2.357 172 H HA -0.006 4.549 4.556 -0.001 0.000 0.301 172 H C 1.893 177.246 175.328 0.041 0.000 1.082 172 H CA 1.291 57.355 56.048 0.026 0.000 1.342 172 H CB -0.275 29.466 29.762 -0.035 0.000 1.389 172 H HN 0.142 nan 8.280 nan 0.000 0.511 173 L N 0.857 122.082 121.223 0.002 0.000 2.083 173 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 173 L C 1.852 178.598 176.870 -0.208 0.000 1.083 173 L CA 1.758 56.479 54.840 -0.198 0.000 0.752 173 L CB -0.462 41.404 42.059 -0.321 0.000 0.899 173 L HN 0.367 nan 8.230 nan 0.000 0.433 174 E N -1.308 118.909 120.200 0.029 0.000 2.106 174 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 174 E C 2.046 178.762 176.600 0.193 0.000 0.984 174 E CA 1.277 57.794 56.400 0.194 0.000 0.806 174 E CB -0.341 29.518 29.700 0.266 0.000 0.750 174 E HN 0.520 nan 8.360 nan 0.000 0.458 175 F N 1.625 121.592 119.950 0.029 0.000 2.065 175 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 175 F C 2.049 177.946 175.800 0.161 0.000 1.112 175 F CA 1.566 59.613 58.000 0.078 0.000 1.212 175 F CB -0.187 38.715 39.000 -0.163 0.000 0.975 175 F HN -0.109 nan 8.300 nan 0.000 0.476 176 I N -0.322 120.339 120.570 0.151 0.000 2.127 176 I HA -0.372 3.797 4.170 -0.001 0.000 0.241 176 I C 2.489 178.724 176.117 0.196 0.000 1.075 176 I CA 1.622 62.998 61.300 0.126 0.000 1.334 176 I CB -0.783 37.240 38.000 0.039 0.000 1.040 176 I HN 0.174 nan 8.210 nan 0.000 0.405 177 H N -0.737 118.421 119.070 0.146 0.000 2.353 177 H HA -0.208 4.347 4.556 -0.001 0.000 0.300 177 H C 2.218 177.582 175.328 0.061 0.000 1.090 177 H CA 1.777 57.908 56.048 0.138 0.000 1.327 177 H CB -0.862 29.034 29.762 0.223 0.000 1.383 177 H HN 0.434 nan 8.280 nan 0.000 0.508 178 H N 0.480 119.617 119.070 0.111 0.000 2.387 178 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 178 H C 1.713 176.903 175.328 -0.230 0.000 1.090 178 H CA 1.423 57.425 56.048 -0.077 0.000 1.332 178 H CB 0.156 29.829 29.762 -0.147 0.000 1.386 178 H HN 0.491 nan 8.280 nan 0.000 0.516 179 H N 0.002 118.956 119.070 -0.193 0.000 2.415 179 H HA -0.038 4.518 4.556 -0.001 0.000 0.297 179 H C 2.268 177.526 175.328 -0.118 0.000 1.048 179 H CA 0.897 56.816 56.048 -0.215 0.000 1.365 179 H CB 0.410 29.973 29.762 -0.331 0.000 1.421 179 H HN 0.258 nan 8.280 nan 0.000 0.533 180 K N 0.383 120.827 120.400 0.074 0.000 2.228 180 K HA -0.041 4.278 4.320 -0.001 0.000 0.202 180 K C 1.338 177.948 176.600 0.015 0.000 1.051 180 K CA 1.308 57.642 56.287 0.077 0.000 0.960 180 K CB 0.459 33.046 32.500 0.145 0.000 0.743 180 K HN 0.044 nan 8.250 nan 0.000 0.458 181 T N -1.161 113.369 114.554 -0.040 0.000 3.125 181 T HA 0.230 4.580 4.350 -0.001 0.000 0.252 181 T C 1.561 176.145 174.700 -0.194 0.000 0.981 181 T CA 0.281 62.320 62.100 -0.103 0.000 1.069 181 T CB 0.132 68.948 68.868 -0.087 0.000 1.091 181 T HN 0.202 nan 8.240 nan 0.000 0.460 182 A N 1.713 124.368 122.820 -0.275 0.000 1.930 182 A HA 0.301 4.620 4.320 -0.001 0.000 0.217 182 A C 2.507 179.844 177.584 -0.411 0.000 1.175 182 A CA 1.852 53.667 52.037 -0.370 0.000 0.627 182 A CB -1.041 17.667 19.000 -0.486 0.000 0.815 182 A HN 0.483 nan 8.150 nan 0.000 0.443 183 A N -0.274 122.242 122.820 -0.506 0.000 1.873 183 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 183 A C 2.131 179.605 177.584 -0.184 0.000 1.193 183 A CA 1.924 53.748 52.037 -0.354 0.000 0.629 183 A CB -0.693 18.124 19.000 -0.305 0.000 0.826 183 A HN 0.716 nan 8.150 nan 0.000 0.447 184 L N -0.112 121.023 121.223 -0.147 0.000 2.141 184 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 184 L C 2.217 179.019 176.870 -0.113 0.000 1.094 184 L CA 1.459 56.239 54.840 -0.100 0.000 0.763 184 L CB -0.496 41.525 42.059 -0.063 0.000 0.908 184 L HN 0.429 nan 8.230 nan 0.000 0.437 185 L N -0.915 120.221 121.223 -0.145 0.000 2.093 185 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 185 L C 2.566 179.384 176.870 -0.086 0.000 1.085 185 L CA 1.593 56.356 54.840 -0.128 0.000 0.755 185 L CB -0.815 41.149 42.059 -0.158 0.000 0.904 185 L HN 0.456 nan 8.230 nan 0.000 0.435 186 Q N 0.848 120.585 119.800 -0.103 0.000 2.084 186 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 186 Q C 2.208 178.185 176.000 -0.039 0.000 0.978 186 Q CA 1.881 57.648 55.803 -0.060 0.000 0.844 186 Q CB -0.321 28.369 28.738 -0.081 0.000 0.898 186 Q HN 0.405 nan 8.270 nan 0.000 0.426 187 G N -0.104 108.662 108.800 -0.056 0.000 2.422 187 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 187 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 187 G C 1.479 176.353 174.900 -0.043 0.000 1.146 187 G CA 0.893 45.968 45.100 -0.042 0.000 0.769 187 G HN 0.412 nan 8.290 nan 0.000 0.547 188 S N -0.294 115.376 115.700 -0.051 0.000 2.368 188 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 188 S C 2.330 176.913 174.600 -0.028 0.000 1.029 188 S CA 0.934 59.106 58.200 -0.047 0.000 0.988 188 S CB -0.281 62.886 63.200 -0.055 0.000 0.838 188 S HN 0.143 nan 8.310 nan 0.000 0.462 189 V N 1.394 121.302 119.914 -0.009 0.000 2.548 189 V HA -0.072 4.047 4.120 -0.001 0.000 0.249 189 V C 2.143 178.234 176.094 -0.005 0.000 1.055 189 V CA 1.175 63.478 62.300 0.005 0.000 1.065 189 V CB -0.215 31.645 31.823 0.063 0.000 0.681 189 V HN 0.325 nan 8.190 nan 0.000 0.462 190 V N -0.056 119.856 119.914 -0.002 0.000 2.379 190 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 190 V C 2.219 178.308 176.094 -0.009 0.000 1.044 190 V CA 1.871 64.172 62.300 0.001 0.000 1.036 190 V CB -0.324 31.504 31.823 0.008 0.000 0.664 190 V HN 0.463 nan 8.190 nan 0.000 0.453 191 L N 0.152 121.363 121.223 -0.021 0.000 2.017 191 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 191 L C 2.694 179.547 176.870 -0.028 0.000 1.073 191 L CA 1.849 56.672 54.840 -0.029 0.000 0.745 191 L CB -1.550 40.481 42.059 -0.047 0.000 0.894 191 L HN 0.444 nan 8.230 nan 0.000 0.432 192 G N 0.156 108.938 108.800 -0.031 0.000 2.480 192 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.216 192 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.216 192 G C 1.814 176.698 174.900 -0.027 0.000 1.200 192 G CA 1.085 46.166 45.100 -0.032 0.000 0.782 192 G HN 0.461 nan 8.290 nan 0.000 0.554 193 A N 0.625 123.430 122.820 -0.025 0.000 1.892 193 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 193 A C 2.456 180.042 177.584 0.003 0.000 1.188 193 A CA 1.613 53.643 52.037 -0.012 0.000 0.631 193 A CB -0.420 18.578 19.000 -0.003 0.000 0.822 193 A HN 0.406 nan 8.150 nan 0.000 0.447 194 I N -0.366 120.205 120.570 0.001 0.000 2.133 194 I HA -0.248 3.922 4.170 -0.001 0.000 0.238 194 I C 2.333 178.447 176.117 -0.004 0.000 1.074 194 I CA 1.241 62.543 61.300 0.003 0.000 1.342 194 I CB -0.401 37.600 38.000 0.002 0.000 1.053 194 I HN 0.279 nan 8.210 nan 0.000 0.404 195 L N 0.508 121.723 121.223 -0.013 0.000 2.189 195 L HA -0.189 4.150 4.340 -0.001 0.000 0.214 195 L C 2.399 179.261 176.870 -0.013 0.000 1.097 195 L CA 1.401 56.230 54.840 -0.018 0.000 0.764 195 L CB -1.119 40.922 42.059 -0.030 0.000 0.900 195 L HN 0.385 nan 8.230 nan 0.000 0.436 196 G N -1.066 107.728 108.800 -0.010 0.000 2.744 196 G HA2 0.188 4.147 3.960 -0.001 0.000 0.211 196 G HA3 0.188 4.147 3.960 -0.001 0.000 0.211 196 G C 1.193 176.095 174.900 0.004 0.000 1.143 196 G CA 0.451 45.548 45.100 -0.004 0.000 0.788 196 G HN 0.534 nan 8.290 nan 0.000 0.534 197 G N -0.937 107.866 108.800 0.005 0.000 2.171 197 G HA2 0.091 4.050 3.960 -0.001 0.000 0.238 197 G HA3 0.091 4.050 3.960 -0.001 0.000 0.238 197 G C 0.565 175.474 174.900 0.015 0.000 1.039 197 G CA 0.142 45.246 45.100 0.008 0.000 0.759 197 G HN 0.993 nan 8.290 nan 0.000 0.501 198 G N -0.459 108.357 108.800 0.025 0.000 2.448 198 G HA2 0.609 4.568 3.960 -0.001 0.000 0.285 198 G HA3 0.609 4.568 3.960 -0.001 0.000 0.285 198 G C 0.343 175.263 174.900 0.033 0.000 1.176 198 G CA -0.469 44.657 45.100 0.043 0.000 0.852 198 G HN 0.446 nan 8.290 nan 0.000 0.530 199 K N 0.010 120.424 120.400 0.025 0.000 2.234 199 K HA 0.090 4.409 4.320 -0.001 0.000 0.251 199 K C 1.351 177.964 176.600 0.022 0.000 1.011 199 K CA -0.054 56.239 56.287 0.010 0.000 0.889 199 K CB 0.650 33.142 32.500 -0.013 0.000 1.011 199 K HN 0.534 nan 8.250 nan 0.000 0.505 200 E N 1.459 121.668 120.200 0.014 0.000 2.110 200 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 200 E C 1.607 178.222 176.600 0.026 0.000 0.988 200 E CA 1.456 57.868 56.400 0.020 0.000 0.804 200 E CB -0.009 29.698 29.700 0.013 0.000 0.745 200 E HN 0.613 nan 8.360 nan 0.000 0.458 201 E N 0.821 121.028 120.200 0.012 0.000 2.051 201 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 201 E C 1.749 178.371 176.600 0.035 0.000 0.991 201 E CA 1.501 57.905 56.400 0.007 0.000 0.799 201 E CB -0.149 29.533 29.700 -0.029 0.000 0.748 201 E HN 0.435 nan 8.360 nan 0.000 0.449 202 E N 0.267 120.492 120.200 0.043 0.000 2.051 202 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 202 E C 2.361 179.080 176.600 0.199 0.000 0.991 202 E CA 1.512 58.009 56.400 0.161 0.000 0.799 202 E CB -0.043 29.773 29.700 0.194 0.000 0.748 202 E HN 0.138 nan 8.360 nan 0.000 0.449 203 V N 1.602 121.584 119.914 0.113 0.000 2.282 203 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 203 V C 2.375 178.520 176.094 0.085 0.000 1.057 203 V CA 1.988 64.337 62.300 0.083 0.000 1.032 203 V CB -0.840 31.014 31.823 0.051 0.000 0.645 203 V HN 0.343 nan 8.190 nan 0.000 0.447 204 A N -0.494 122.373 122.820 0.079 0.000 1.902 204 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 204 A C 2.310 179.953 177.584 0.098 0.000 1.181 204 A CA 2.043 54.124 52.037 0.074 0.000 0.623 204 A CB -0.445 18.589 19.000 0.056 0.000 0.818 204 A HN 0.553 nan 8.150 nan 0.000 0.443 205 K N -0.493 119.985 120.400 0.130 0.000 2.057 205 K HA -0.021 4.299 4.320 -0.001 0.000 0.207 205 K C 1.878 178.584 176.600 0.176 0.000 1.049 205 K CA 1.337 57.725 56.287 0.168 0.000 0.931 205 K CB -0.354 32.292 32.500 0.242 0.000 0.714 205 K HN 0.452 nan 8.250 nan 0.000 0.440 206 L N 0.453 121.767 121.223 0.151 0.000 2.083 206 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 206 L C 2.697 179.657 176.870 0.151 0.000 1.083 206 L CA 1.053 55.955 54.840 0.104 0.000 0.752 206 L CB -0.306 41.762 42.059 0.015 0.000 0.899 206 L HN 0.203 nan 8.230 nan 0.000 0.433 207 R N 0.396 120.960 120.500 0.107 0.000 2.081 207 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 207 R C 2.334 178.687 176.300 0.088 0.000 1.131 207 R CA 1.463 57.612 56.100 0.082 0.000 0.960 207 R CB 0.021 30.359 30.300 0.063 0.000 0.856 207 R HN 0.268 nan 8.270 nan 0.000 0.436 208 K N -0.365 120.097 120.400 0.103 0.000 2.026 208 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 208 K C 1.958 178.605 176.600 0.080 0.000 1.048 208 K CA 1.710 58.049 56.287 0.087 0.000 0.929 208 K CB -0.401 32.154 32.500 0.092 0.000 0.713 208 K HN 0.144 nan 8.250 nan 0.000 0.439 209 F N 1.879 121.821 119.950 -0.013 0.000 2.065 209 F HA -0.301 4.226 4.527 -0.001 0.000 0.298 209 F C 2.195 177.964 175.800 -0.052 0.000 1.112 209 F CA 1.742 59.719 58.000 -0.039 0.000 1.212 209 F CB -0.513 38.457 39.000 -0.050 0.000 0.975 209 F HN 0.005 nan 8.300 nan 0.000 0.476 210 A N 0.574 123.357 122.820 -0.061 0.000 1.877 210 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 210 A C 2.074 179.539 177.584 -0.199 0.000 1.186 210 A CA 1.900 53.829 52.037 -0.180 0.000 0.620 210 A CB -1.016 17.965 19.000 -0.032 0.000 0.822 210 A HN 0.555 nan 8.150 nan 0.000 0.443 211 N N 0.004 118.645 118.700 -0.097 0.000 2.120 211 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 211 N C 1.738 177.189 175.510 -0.097 0.000 1.024 211 N CA 1.655 54.678 53.050 -0.044 0.000 0.852 211 N CB -0.932 37.604 38.487 0.083 0.000 1.003 211 N HN 0.548 nan 8.380 nan 0.000 0.424 212 C N 1.320 120.526 119.300 -0.156 0.000 2.432 212 C HA -0.025 4.434 4.460 -0.001 0.000 0.277 212 C C 2.729 177.542 174.990 -0.295 0.000 1.249 212 C CA 0.261 59.150 59.018 -0.215 0.000 1.725 212 C CB -1.126 26.489 27.740 -0.207 0.000 2.028 212 C HN 0.548 nan 8.230 nan 0.000 0.477 213 I N 0.299 120.627 120.570 -0.403 0.000 2.546 213 I HA 0.106 4.275 4.170 -0.001 0.000 0.255 213 I C 2.329 178.310 176.117 -0.227 0.000 1.163 213 I CA 1.749 62.826 61.300 -0.372 0.000 1.457 213 I CB -1.111 36.570 38.000 -0.533 0.000 1.092 213 I HN 0.242 nan 8.210 nan 0.000 0.434 214 G N 2.016 110.685 108.800 -0.218 0.000 2.433 214 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 214 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 214 G C 1.559 176.410 174.900 -0.082 0.000 1.186 214 G CA 0.986 45.993 45.100 -0.156 0.000 0.779 214 G HN 0.352 nan 8.290 nan 0.000 0.543 215 L N 0.042 121.205 121.223 -0.099 0.000 2.056 215 L HA 0.132 4.472 4.340 -0.001 0.000 0.207 215 L C 2.576 179.319 176.870 -0.212 0.000 1.078 215 L CA 1.188 55.977 54.840 -0.085 0.000 0.749 215 L CB -0.600 41.410 42.059 -0.082 0.000 0.901 215 L HN 0.204 nan 8.230 nan 0.000 0.433 216 L N -1.110 119.949 121.223 -0.274 0.000 2.051 216 L HA -0.299 4.040 4.340 -0.001 0.000 0.214 216 L C 2.318 179.051 176.870 -0.227 0.000 1.076 216 L CA 2.020 56.670 54.840 -0.316 0.000 0.758 216 L CB -0.962 40.921 42.059 -0.293 0.000 0.890 216 L HN 0.353 nan 8.230 nan 0.000 0.433 217 F N -0.399 119.399 119.950 -0.253 0.000 2.134 217 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 217 F C 2.416 178.102 175.800 -0.190 0.000 1.097 217 F CA 1.761 59.643 58.000 -0.196 0.000 1.264 217 F CB -0.145 38.760 39.000 -0.158 0.000 1.001 217 F HN 0.207 nan 8.300 nan 0.000 0.479 218 Q N -0.176 119.568 119.800 -0.093 0.000 2.172 218 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 218 Q C 2.530 178.429 176.000 -0.168 0.000 0.964 218 Q CA 1.371 57.056 55.803 -0.198 0.000 0.855 218 Q CB -0.760 27.682 28.738 -0.494 0.000 0.918 218 Q HN 0.384 nan 8.270 nan 0.000 0.444 219 V N 0.530 120.249 119.914 -0.325 0.000 2.223 219 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 219 V C 2.489 178.435 176.094 -0.247 0.000 1.045 219 V CA 1.438 63.464 62.300 -0.456 0.000 1.000 219 V CB -0.781 30.631 31.823 -0.684 0.000 0.635 219 V HN 0.078 nan 8.190 nan 0.000 0.445 220 V N 0.380 120.109 119.914 -0.308 0.000 2.370 220 V HA -0.378 3.741 4.120 -0.001 0.000 0.252 220 V C 2.257 178.187 176.094 -0.273 0.000 1.068 220 V CA 2.643 64.773 62.300 -0.283 0.000 1.061 220 V CB -0.724 30.893 31.823 -0.344 0.000 0.656 220 V HN 0.669 nan 8.190 nan 0.000 0.455 221 D N -0.644 119.530 120.400 -0.376 0.000 2.144 221 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 221 D C 1.782 178.008 176.300 -0.123 0.000 0.984 221 D CA 1.252 55.054 54.000 -0.330 0.000 0.834 221 D CB -0.062 40.468 40.800 -0.450 0.000 0.955 221 D HN 0.434 nan 8.370 nan 0.000 0.465 222 D N -0.542 119.840 120.400 -0.030 0.000 2.149 222 D HA -0.058 4.582 4.640 -0.001 0.000 0.201 222 D C 2.111 178.436 176.300 0.041 0.000 0.972 222 D CA 0.418 54.463 54.000 0.075 0.000 0.835 222 D CB -0.105 40.843 40.800 0.247 0.000 0.966 222 D HN 0.334 nan 8.370 nan 0.000 0.476 223 I N 0.420 120.993 120.570 0.004 0.000 2.179 223 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 223 I C 2.277 178.384 176.117 -0.018 0.000 1.088 223 I CA 0.785 62.083 61.300 -0.002 0.000 1.357 223 I CB -0.154 37.828 38.000 -0.029 0.000 1.051 223 I HN 0.003 nan 8.210 nan 0.000 0.409 224 L N 0.104 121.297 121.223 -0.050 0.000 2.083 224 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 224 L C 2.109 178.965 176.870 -0.024 0.000 1.083 224 L CA 1.161 55.972 54.840 -0.048 0.000 0.752 224 L CB -0.722 41.287 42.059 -0.083 0.000 0.899 224 L HN 0.255 nan 8.230 nan 0.000 0.433 225 D N -0.427 119.964 120.400 -0.015 0.000 2.182 225 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 225 D C 2.261 178.568 176.300 0.011 0.000 0.986 225 D CA 0.987 54.989 54.000 0.004 0.000 0.847 225 D CB 0.051 40.861 40.800 0.017 0.000 0.942 225 D HN 0.106 nan 8.370 nan 0.000 0.467 226 V N 0.668 120.590 119.914 0.013 0.000 2.302 226 V HA -0.121 3.998 4.120 -0.001 0.000 0.243 226 V C 1.970 178.070 176.094 0.010 0.000 1.036 226 V CA 1.930 64.240 62.300 0.017 0.000 1.020 226 V CB -0.295 31.544 31.823 0.025 0.000 0.657 226 V HN 0.306 nan 8.190 nan 0.000 0.453 227 T N -0.382 114.175 114.554 0.005 0.000 3.393 227 T HA 0.151 4.500 4.350 -0.001 0.000 0.248 227 T C 0.456 175.156 174.700 -0.001 0.000 0.992 227 T CA -0.404 61.697 62.100 0.002 0.000 0.929 227 T CB -0.580 68.288 68.868 -0.001 0.000 1.065 227 T HN 0.639 nan 8.240 nan 0.000 0.597 246 T N 0.785 115.338 114.554 -0.001 0.000 2.956 246 T HA 0.651 5.001 4.350 -0.001 0.000 0.312 246 T C -1.180 173.498 174.700 -0.036 0.000 1.151 246 T CA -0.910 61.171 62.100 -0.031 0.000 1.024 246 T CB 1.773 70.609 68.868 -0.052 0.000 1.140 246 T HN 0.701 nan 8.240 nan 0.000 0.473 247 T N -0.978 113.541 114.554 -0.057 0.000 2.821 247 T HA 0.489 4.839 4.350 -0.001 0.000 0.306 247 T C 0.074 174.713 174.700 -0.100 0.000 1.313 247 T CA -0.840 61.240 62.100 -0.033 0.000 1.012 247 T CB 0.822 69.723 68.868 0.055 0.000 1.298 247 T HN 0.390 nan 8.240 nan 0.000 0.502 248 Y N 0.726 121.090 120.300 0.106 0.000 2.207 248 Y HA 0.062 4.611 4.550 -0.001 0.000 0.287 248 Y C -0.816 175.119 175.900 0.059 0.000 1.156 248 Y CA 1.607 59.766 58.100 0.098 0.000 1.182 248 Y CB -1.820 36.726 38.460 0.143 0.000 0.979 248 Y HN 0.533 nan 8.280 nan 0.000 0.521 249 P HA -0.115 nan 4.420 nan 0.000 0.219 249 P C 0.971 178.302 177.300 0.052 0.000 1.150 249 P CA 1.756 64.915 63.100 0.098 0.000 0.814 249 P CB 0.059 31.809 31.700 0.082 0.000 0.787 250 K N -1.061 119.358 120.400 0.031 0.000 2.288 250 K HA 0.047 4.366 4.320 -0.001 0.000 0.201 250 K C 1.830 178.428 176.600 -0.003 0.000 1.048 250 K CA 0.794 57.086 56.287 0.009 0.000 0.956 250 K CB -0.332 32.167 32.500 -0.002 0.000 0.746 250 K HN 0.139 nan 8.250 nan 0.000 0.461 251 L N -0.022 121.195 121.223 -0.011 0.000 2.221 251 L HA 0.120 4.460 4.340 -0.001 0.000 0.202 251 L C 1.791 178.660 176.870 -0.002 0.000 1.074 251 L CA 0.814 55.640 54.840 -0.023 0.000 0.795 251 L CB 0.119 42.136 42.059 -0.070 0.000 0.960 251 L HN 0.193 nan 8.230 nan 0.000 0.458 252 I N -4.340 116.246 120.570 0.027 0.000 4.442 252 I HA 0.522 4.692 4.170 -0.001 0.000 0.331 252 I C 0.582 176.721 176.117 0.036 0.000 1.364 252 I CA -0.215 61.099 61.300 0.024 0.000 1.207 252 I CB 0.656 38.668 38.000 0.019 0.000 1.298 252 I HN 0.083 nan 8.210 nan 0.000 0.463 253 G N 1.473 110.302 108.800 0.048 0.000 2.733 253 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.686 253 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.686 253 G C 0.086 175.024 174.900 0.063 0.000 1.373 253 G CA -0.394 44.733 45.100 0.046 0.000 0.838 253 G HN 0.007 nan 8.290 nan 0.000 0.588 254 V N 0.724 120.670 119.914 0.053 0.000 2.343 254 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 254 V C 2.620 178.743 176.094 0.048 0.000 1.051 254 V CA 2.930 65.262 62.300 0.053 0.000 1.036 254 V CB -0.763 31.082 31.823 0.037 0.000 0.654 254 V HN 0.871 nan 8.190 nan 0.000 0.451 255 E N 0.101 120.323 120.200 0.037 0.000 2.033 255 E HA -0.309 4.040 4.350 -0.001 0.000 0.199 255 E C 2.273 178.899 176.600 0.042 0.000 1.011 255 E CA 1.800 58.219 56.400 0.033 0.000 0.815 255 E CB -0.061 29.653 29.700 0.024 0.000 0.755 255 E HN 0.416 nan 8.360 nan 0.000 0.451 256 K N -0.118 120.308 120.400 0.043 0.000 2.148 256 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 256 K C 2.124 178.777 176.600 0.087 0.000 1.050 256 K CA 0.904 57.218 56.287 0.045 0.000 0.942 256 K CB 0.013 32.524 32.500 0.018 0.000 0.724 256 K HN -0.060 nan 8.250 nan 0.000 0.446 257 S N 0.639 116.403 115.700 0.107 0.000 2.368 257 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 257 S C 1.591 176.258 174.600 0.112 0.000 1.030 257 S CA 1.342 59.634 58.200 0.153 0.000 0.999 257 S CB -0.111 63.180 63.200 0.151 0.000 0.844 257 S HN 0.283 nan 8.310 nan 0.000 0.459 258 K N 0.904 121.344 120.400 0.066 0.000 2.097 258 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 258 K C 2.264 178.894 176.600 0.050 0.000 1.050 258 K CA 1.163 57.471 56.287 0.035 0.000 0.938 258 K CB -0.104 32.413 32.500 0.029 0.000 0.718 258 K HN 0.441 nan 8.250 nan 0.000 0.442 259 E N 0.401 120.647 120.200 0.077 0.000 2.110 259 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 259 E C 1.801 178.487 176.600 0.143 0.000 0.988 259 E CA 0.855 57.305 56.400 0.083 0.000 0.804 259 E CB -0.068 29.675 29.700 0.071 0.000 0.745 259 E HN 0.197 nan 8.360 nan 0.000 0.458 260 F N 1.344 121.269 119.950 -0.042 0.000 2.134 260 F HA -0.055 4.472 4.527 -0.001 0.000 0.299 260 F C 2.074 177.813 175.800 -0.102 0.000 1.097 260 F CA 1.387 59.350 58.000 -0.062 0.000 1.264 260 F CB -0.884 38.077 39.000 -0.065 0.000 1.001 260 F HN 0.099 nan 8.300 nan 0.000 0.479 261 A N 0.152 122.915 122.820 -0.094 0.000 1.883 261 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 261 A C 2.067 179.520 177.584 -0.218 0.000 1.186 261 A CA 2.066 53.945 52.037 -0.264 0.000 0.624 261 A CB -1.057 17.819 19.000 -0.208 0.000 0.822 261 A HN 0.461 nan 8.150 nan 0.000 0.444 262 D N -0.751 119.584 120.400 -0.108 0.000 2.144 262 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 262 D C 2.189 178.448 176.300 -0.068 0.000 0.978 262 D CA 0.917 54.870 54.000 -0.078 0.000 0.833 262 D CB -0.319 40.475 40.800 -0.011 0.000 0.961 262 D HN 0.424 nan 8.370 nan 0.000 0.470 263 R N 0.341 120.821 120.500 -0.034 0.000 2.066 263 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 263 R C 2.657 178.904 176.300 -0.088 0.000 1.131 263 R CA 0.479 56.573 56.100 -0.010 0.000 0.955 263 R CB -0.492 29.867 30.300 0.097 0.000 0.851 263 R HN 0.207 nan 8.270 nan 0.000 0.432 264 L N 0.892 121.986 121.223 -0.214 0.000 1.990 264 L HA -0.276 4.063 4.340 -0.001 0.000 0.213 264 L C 2.341 179.083 176.870 -0.212 0.000 1.072 264 L CA 1.502 56.170 54.840 -0.286 0.000 0.755 264 L CB -0.599 41.164 42.059 -0.492 0.000 0.889 264 L HN 0.240 nan 8.230 nan 0.000 0.432 265 N N 0.350 118.921 118.700 -0.216 0.000 2.069 265 N HA -0.250 4.489 4.740 -0.001 0.000 0.191 265 N C 1.942 177.388 175.510 -0.106 0.000 1.031 265 N CA 1.609 54.547 53.050 -0.188 0.000 0.852 265 N CB -0.148 38.201 38.487 -0.230 0.000 1.018 265 N HN 0.160 nan 8.380 nan 0.000 0.423 266 R N 0.258 120.712 120.500 -0.077 0.000 2.081 266 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 266 R C 1.906 178.194 176.300 -0.020 0.000 1.131 266 R CA 1.691 57.769 56.100 -0.036 0.000 0.960 266 R CB -0.334 29.953 30.300 -0.021 0.000 0.856 266 R HN 0.181 nan 8.270 nan 0.000 0.436 267 E N 0.504 120.686 120.200 -0.029 0.000 2.051 267 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 267 E C 1.764 178.376 176.600 0.020 0.000 0.991 267 E CA 1.749 58.145 56.400 -0.007 0.000 0.799 267 E CB -0.296 29.393 29.700 -0.018 0.000 0.748 267 E HN 0.457 nan 8.360 nan 0.000 0.449 268 A N 0.656 123.472 122.820 -0.007 0.000 1.873 268 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 268 A C 2.188 179.913 177.584 0.236 0.000 1.193 268 A CA 2.159 54.241 52.037 0.076 0.000 0.629 268 A CB -0.836 18.091 19.000 -0.121 0.000 0.826 268 A HN 0.417 nan 8.150 nan 0.000 0.447 269 Q N -0.747 119.126 119.800 0.122 0.000 2.124 269 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 269 Q C 1.958 177.981 176.000 0.040 0.000 0.977 269 Q CA 1.578 57.430 55.803 0.082 0.000 0.850 269 Q CB -0.264 28.487 28.738 0.023 0.000 0.901 269 Q HN 0.792 nan 8.270 nan 0.000 0.429 270 E N 0.436 120.654 120.200 0.029 0.000 2.160 270 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 270 E C 2.098 178.706 176.600 0.013 0.000 0.991 270 E CA 0.817 57.217 56.400 0.001 0.000 0.810 270 E CB 0.071 29.775 29.700 0.007 0.000 0.742 270 E HN 0.271 nan 8.360 nan 0.000 0.466 271 Q N 0.106 119.954 119.800 0.079 0.000 2.181 271 Q HA -0.111 4.229 4.340 -0.001 0.000 0.205 271 Q C 2.075 178.170 176.000 0.158 0.000 0.980 271 Q CA 1.075 56.953 55.803 0.124 0.000 0.862 271 Q CB -0.154 28.699 28.738 0.191 0.000 0.905 271 Q HN 0.400 nan 8.270 nan 0.000 0.429 272 L N -0.068 121.207 121.223 0.086 0.000 2.591 272 L HA 0.049 4.388 4.340 -0.001 0.000 0.228 272 L C 1.869 178.801 176.870 0.102 0.000 1.133 272 L CA -0.121 54.793 54.840 0.123 0.000 0.880 272 L CB -0.337 41.656 42.059 -0.110 0.000 1.033 272 L HN 0.115 nan 8.230 nan 0.000 0.450 273 L N -0.395 120.777 121.223 -0.085 0.000 2.187 273 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 273 L C 1.994 178.656 176.870 -0.346 0.000 1.100 273 L CA 0.997 55.673 54.840 -0.274 0.000 0.765 273 L CB -0.557 41.215 42.059 -0.478 0.000 0.904 273 L HN 0.442 nan 8.230 nan 0.000 0.437 274 H N -1.809 117.242 119.070 -0.032 0.000 2.549 274 H HA 0.245 4.801 4.556 -0.001 0.000 0.279 274 H C 0.138 175.324 175.328 -0.236 0.000 1.018 274 H CA -0.299 55.651 56.048 -0.163 0.000 1.175 274 H CB 0.005 29.614 29.762 -0.255 0.000 1.485 274 H HN 0.123 nan 8.280 nan 0.000 0.543 275 F N 0.080 120.033 119.950 0.005 0.000 2.410 275 F HA 0.235 4.761 4.527 -0.001 0.000 0.324 275 F C 1.170 176.982 175.800 0.021 0.000 1.093 275 F CA -0.989 56.983 58.000 -0.047 0.000 1.028 275 F CB 0.427 39.374 39.000 -0.088 0.000 1.309 275 F HN 0.027 nan 8.300 nan 0.000 0.499 276 H N 1.586 120.783 119.070 0.211 0.000 2.964 276 H HA 0.074 4.629 4.556 -0.001 0.000 0.328 276 H C -1.608 173.695 175.328 -0.042 0.000 1.030 276 H CA -1.818 54.300 56.048 0.117 0.000 1.445 276 H CB 0.349 30.250 29.762 0.232 0.000 1.449 276 H HN 0.192 nan 8.280 nan 0.000 0.581 277 P HA -0.181 nan 4.420 nan 0.000 0.217 277 P C 1.143 178.216 177.300 -0.378 0.000 1.151 277 P CA 1.608 64.484 63.100 -0.372 0.000 0.849 277 P CB 0.209 31.571 31.700 -0.563 0.000 0.787 278 H N -1.529 117.575 119.070 0.057 0.000 2.436 278 H HA 0.159 4.714 4.556 -0.001 0.000 0.294 278 H C 1.843 177.188 175.328 0.028 0.000 1.048 278 H CA 0.788 56.858 56.048 0.037 0.000 1.353 278 H CB -0.278 29.508 29.762 0.040 0.000 1.414 278 H HN 0.185 nan 8.280 nan 0.000 0.536 279 R N 0.644 121.231 120.500 0.146 0.000 2.210 279 R HA 0.170 4.509 4.340 -0.001 0.000 0.203 279 R C 2.356 178.619 176.300 -0.061 0.000 1.010 279 R CA 0.692 56.833 56.100 0.067 0.000 1.008 279 R CB 0.218 30.577 30.300 0.098 0.000 0.923 279 R HN 0.199 nan 8.270 nan 0.000 0.469 280 A N 1.003 123.773 122.820 -0.084 0.000 2.072 280 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 280 A C 2.254 179.727 177.584 -0.184 0.000 1.156 280 A CA 0.979 52.905 52.037 -0.184 0.000 0.701 280 A CB -0.301 18.618 19.000 -0.134 0.000 0.816 280 A HN 0.308 nan 8.150 nan 0.000 0.458 281 A N 0.992 123.732 122.820 -0.135 0.000 1.892 281 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 281 A C 0.187 177.667 177.584 -0.173 0.000 1.188 281 A CA 2.089 54.046 52.037 -0.134 0.000 0.631 281 A CB -1.687 17.261 19.000 -0.086 0.000 0.822 281 A HN 0.445 nan 8.150 nan 0.000 0.447 282 P HA -0.107 nan 4.420 nan 0.000 0.217 282 P C 1.410 178.624 177.300 -0.144 0.000 1.150 282 P CA 0.836 63.721 63.100 -0.359 0.000 0.832 282 P CB -0.103 31.126 31.700 -0.785 0.000 0.787 283 L N -1.696 119.422 121.223 -0.174 0.000 2.072 283 L HA -0.108 4.232 4.340 -0.001 0.000 0.205 283 L C 2.394 179.252 176.870 -0.021 0.000 1.079 283 L CA 1.195 55.950 54.840 -0.140 0.000 0.752 283 L CB -0.769 40.966 42.059 -0.541 0.000 0.906 283 L HN -0.096 nan 8.230 nan 0.000 0.436 284 I N 0.153 120.656 120.570 -0.111 0.000 2.226 284 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 284 I C 2.780 178.831 176.117 -0.110 0.000 1.100 284 I CA 1.284 62.551 61.300 -0.056 0.000 1.374 284 I CB -0.368 37.577 38.000 -0.091 0.000 1.057 284 I HN 0.193 nan 8.210 nan 0.000 0.413 285 A N 0.335 123.036 122.820 -0.199 0.000 1.933 285 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 285 A C 2.231 179.352 177.584 -0.772 0.000 1.175 285 A CA 1.571 53.360 52.037 -0.413 0.000 0.628 285 A CB -0.731 18.068 19.000 -0.336 0.000 0.814 285 A HN 0.418 nan 8.150 nan 0.000 0.444 286 L N -0.427 120.497 121.223 -0.499 0.000 2.056 286 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 286 L C 2.605 179.406 176.870 -0.114 0.000 1.078 286 L CA 2.081 56.744 54.840 -0.296 0.000 0.749 286 L CB -0.754 41.376 42.059 0.118 0.000 0.901 286 L HN 0.306 nan 8.230 nan 0.000 0.433 287 A N -0.117 122.670 122.820 -0.053 0.000 1.883 287 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 287 A C 2.114 179.590 177.584 -0.180 0.000 1.186 287 A CA 1.960 53.935 52.037 -0.103 0.000 0.624 287 A CB -0.865 18.114 19.000 -0.035 0.000 0.822 287 A HN 0.620 nan 8.150 nan 0.000 0.444 288 N N -1.480 117.112 118.700 -0.180 0.000 2.166 288 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 288 N C 1.608 177.011 175.510 -0.178 0.000 1.019 288 N CA 1.714 54.642 53.050 -0.203 0.000 0.856 288 N CB -0.604 37.867 38.487 -0.027 0.000 0.993 288 N HN 0.695 nan 8.380 nan 0.000 0.426 289 Y N 1.696 121.827 120.300 -0.282 0.000 2.181 289 Y HA -0.069 4.481 4.550 -0.001 0.000 0.288 289 Y C 2.224 178.060 175.900 -0.105 0.000 1.146 289 Y CA 1.265 59.261 58.100 -0.173 0.000 1.164 289 Y CB -0.342 37.970 38.460 -0.247 0.000 0.982 289 Y HN -0.036 nan 8.280 nan 0.000 0.515 290 I N 0.036 120.610 120.570 0.006 0.000 2.226 290 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 290 I C 2.640 178.601 176.117 -0.260 0.000 1.100 290 I CA 1.273 62.552 61.300 -0.035 0.000 1.374 290 I CB -0.686 37.336 38.000 0.038 0.000 1.057 290 I HN 0.366 nan 8.210 nan 0.000 0.413 291 A N -0.061 122.520 122.820 -0.399 0.000 1.930 291 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 291 A C 1.832 179.053 177.584 -0.606 0.000 1.175 291 A CA 1.387 53.068 52.037 -0.594 0.000 0.627 291 A CB -0.738 17.747 19.000 -0.858 0.000 0.815 291 A HN 0.544 nan 8.150 nan 0.000 0.443 292 Y N 0.094 120.273 120.300 -0.202 0.000 2.458 292 Y HA 0.180 4.730 4.550 -0.001 0.000 0.256 292 Y C 0.483 176.232 175.900 -0.252 0.000 1.159 292 Y CA -0.868 57.115 58.100 -0.196 0.000 1.261 292 Y CB 0.178 38.548 38.460 -0.151 0.000 1.119 292 Y HN 0.155 nan 8.280 nan 0.000 0.524 293 R N 1.604 121.943 120.500 -0.269 0.000 2.538 293 R HA -0.109 4.230 4.340 -0.001 0.000 0.273 293 R C -0.150 176.056 176.300 -0.156 0.000 0.967 293 R CA 0.439 56.339 56.100 -0.335 0.000 1.101 293 R CB 0.430 30.508 30.300 -0.370 0.000 0.908 293 R HN 0.335 nan 8.270 nan 0.000 0.411 294 D N 1.000 121.335 120.400 -0.109 0.000 2.240 294 D HA -0.054 4.585 4.640 -0.001 0.000 0.206 294 D C 0.617 176.883 176.300 -0.055 0.000 0.963 294 D CA 1.134 55.099 54.000 -0.058 0.000 0.863 294 D CB 0.141 40.923 40.800 -0.031 0.000 0.973 294 D HN 0.607 nan 8.370 nan 0.000 0.501 295 N N 0.000 118.667 118.700 -0.056 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 295 N CB 0.000 38.490 38.487 0.005 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667