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 2o6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTAQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNYYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N -2.638 117.914 120.570 -0.030 0.000 2.892 2 I HA 0.746 4.893 4.170 -0.039 0.000 0.306 2 I C -0.628 175.433 176.117 -0.093 0.000 1.078 2 I CA -0.547 60.710 61.300 -0.071 0.000 1.032 2 I CB 2.535 40.461 38.000 -0.125 0.000 1.229 2 I HN 0.054 nan 8.210 nan 0.000 0.435 3 T N 3.752 118.265 114.554 -0.068 0.000 2.771 3 T HA 0.557 4.883 4.350 -0.039 0.000 0.281 3 T C -0.456 174.233 174.700 -0.019 0.000 0.982 3 T CA -0.416 61.673 62.100 -0.019 0.000 0.978 3 T CB 1.596 70.488 68.868 0.040 0.000 0.930 3 T HN 0.413 nan 8.240 nan 0.000 0.447 4 V N 4.617 124.542 119.914 0.019 0.000 2.378 4 V HA 0.302 4.399 4.120 -0.039 0.000 0.288 4 V C -0.908 175.378 176.094 0.320 0.000 1.016 4 V CA -1.059 61.291 62.300 0.082 0.000 0.840 4 V CB 0.740 32.504 31.823 -0.099 0.000 0.994 4 V HN 0.734 nan 8.190 nan 0.000 0.431 5 Y N 3.533 123.926 120.300 0.155 0.000 2.496 5 Y HA 0.247 4.774 4.550 -0.039 0.000 0.334 5 Y C 0.688 176.799 175.900 0.352 0.000 1.080 5 Y CA -0.662 57.556 58.100 0.197 0.000 1.355 5 Y CB 0.332 38.868 38.460 0.126 0.000 1.193 5 Y HN 0.717 nan 8.280 nan 0.000 0.523 6 N N 1.642 120.561 118.700 0.366 0.000 2.511 6 N HA 0.325 5.042 4.740 -0.039 0.000 0.249 6 N C 0.705 176.364 175.510 0.249 0.000 0.971 6 N CA -0.156 53.098 53.050 0.341 0.000 0.938 6 N CB 1.015 39.655 38.487 0.255 0.000 1.131 6 N HN 0.719 nan 8.380 nan 0.000 0.505 7 G N 1.810 110.750 108.800 0.234 0.000 2.939 7 G HA2 -0.005 3.931 3.960 -0.039 0.000 0.210 7 G HA3 -0.005 3.931 3.960 -0.039 0.000 0.210 7 G C 0.345 175.250 174.900 0.008 0.000 1.160 7 G CA 0.101 45.267 45.100 0.110 0.000 0.770 7 G HN 0.537 nan 8.290 nan 0.000 0.543 8 Q N -0.538 119.267 119.800 0.009 0.000 2.249 8 Q HA 0.273 4.589 4.340 -0.039 0.000 0.226 8 Q C -0.550 175.492 176.000 0.069 0.000 0.983 8 Q CA -0.921 54.864 55.803 -0.029 0.000 0.930 8 Q CB 0.962 29.603 28.738 -0.162 0.000 1.193 8 Q HN 0.422 nan 8.270 nan 0.000 0.508 9 H N 0.262 119.311 119.070 -0.036 0.000 3.064 9 H HA -0.032 4.501 4.556 -0.038 0.000 0.329 9 H C 1.167 176.520 175.328 0.041 0.000 1.020 9 H CA 1.357 57.393 56.048 -0.019 0.000 1.402 9 H CB 0.761 30.475 29.762 -0.080 0.000 1.379 9 H HN 0.741 nan 8.280 nan 0.000 0.594 10 K N 3.439 123.670 120.400 -0.282 0.000 2.209 10 K HA -0.138 4.159 4.320 -0.039 0.000 0.204 10 K C 2.209 178.820 176.600 0.018 0.000 1.048 10 K CA 1.758 57.984 56.287 -0.101 0.000 0.940 10 K CB -1.240 31.170 32.500 -0.150 0.000 0.729 10 K HN 0.871 nan 8.250 nan 0.000 0.451 11 E N 0.408 120.671 120.200 0.105 0.000 2.107 11 E HA 0.260 4.587 4.350 -0.039 0.000 0.191 11 E C 2.485 179.196 176.600 0.185 0.000 0.982 11 E CA 1.355 57.870 56.400 0.192 0.000 0.809 11 E CB -0.831 29.038 29.700 0.280 0.000 0.756 11 E HN 0.808 nan 8.360 nan 0.000 0.459 12 A N 1.127 124.078 122.820 0.218 0.000 1.845 12 A HA 0.225 4.522 4.320 -0.039 0.000 0.215 12 A C 2.867 180.604 177.584 0.256 0.000 1.195 12 A CA 2.702 54.862 52.037 0.205 0.000 0.616 12 A CB -0.943 18.168 19.000 0.185 0.000 0.832 12 A HN 1.014 nan 8.150 nan 0.000 0.443 13 A N -1.066 121.930 122.820 0.294 0.000 1.883 13 A HA -0.120 4.177 4.320 -0.039 0.000 0.217 13 A C 2.314 179.963 177.584 0.108 0.000 1.186 13 A CA 2.452 54.618 52.037 0.215 0.000 0.624 13 A CB -1.438 17.698 19.000 0.226 0.000 0.822 13 A HN 0.448 nan 8.150 nan 0.000 0.444 14 T N 0.237 114.853 114.554 0.103 0.000 2.788 14 T HA -0.001 4.326 4.350 -0.039 0.000 0.268 14 T C 2.163 176.924 174.700 0.102 0.000 1.044 14 T CA 1.508 63.656 62.100 0.081 0.000 1.139 14 T CB -0.410 68.496 68.868 0.064 0.000 0.867 14 T HN 0.606 nan 8.240 nan 0.000 0.454 15 A N 1.601 124.494 122.820 0.122 0.000 1.855 15 A HA -0.045 4.252 4.320 -0.039 0.000 0.215 15 A C 2.676 180.363 177.584 0.171 0.000 1.191 15 A CA 1.796 53.912 52.037 0.132 0.000 0.613 15 A CB -1.046 18.032 19.000 0.130 0.000 0.829 15 A HN 0.476 nan 8.150 nan 0.000 0.442 16 V N -2.330 117.697 119.914 0.188 0.000 2.515 16 V HA -0.020 4.077 4.120 -0.039 0.000 0.250 16 V C 2.512 178.818 176.094 0.354 0.000 1.058 16 V CA 1.769 64.233 62.300 0.273 0.000 1.064 16 V CB -1.477 30.442 31.823 0.159 0.000 0.675 16 V HN 0.503 nan 8.190 nan 0.000 0.461 17 A N 0.885 123.848 122.820 0.237 0.000 1.930 17 A HA -0.045 4.251 4.320 -0.039 0.000 0.217 17 A C 2.463 180.157 177.584 0.183 0.000 1.175 17 A CA 2.755 54.915 52.037 0.206 0.000 0.627 17 A CB -0.856 18.181 19.000 0.062 0.000 0.815 17 A HN 0.722 nan 8.150 nan 0.000 0.443 18 K N -0.572 119.912 120.400 0.141 0.000 2.103 18 K HA 0.336 4.633 4.320 -0.039 0.000 0.204 18 K C 2.312 178.970 176.600 0.097 0.000 1.052 18 K CA 1.601 57.946 56.287 0.096 0.000 0.945 18 K CB -1.261 31.286 32.500 0.078 0.000 0.722 18 K HN 0.846 nan 8.250 nan 0.000 0.443 19 A N -0.255 122.669 122.820 0.172 0.000 2.015 19 A HA 0.133 4.429 4.320 -0.039 0.000 0.219 19 A C 2.134 179.719 177.584 0.002 0.000 1.163 19 A CA 1.458 53.619 52.037 0.207 0.000 0.646 19 A CB -0.493 18.751 19.000 0.407 0.000 0.806 19 A HN 0.608 nan 8.150 nan 0.000 0.448 20 F N 0.946 120.703 119.950 -0.321 0.000 2.128 20 F HA -0.050 4.454 4.527 -0.039 0.000 0.295 20 F C 2.055 177.622 175.800 -0.387 0.000 1.100 20 F CA 1.859 59.372 58.000 -0.812 0.000 1.260 20 F CB -0.345 38.449 39.000 -0.344 0.000 1.009 20 F HN 0.335 nan 8.300 nan 0.000 0.476 21 E N -0.274 119.812 120.200 -0.191 0.000 2.209 21 E HA -0.299 4.027 4.350 -0.039 0.000 0.196 21 E C 1.997 178.460 176.600 -0.228 0.000 0.993 21 E CA 1.436 57.702 56.400 -0.222 0.000 0.819 21 E CB -0.176 29.487 29.700 -0.062 0.000 0.745 21 E HN 0.663 nan 8.360 nan 0.000 0.477 22 Q N 0.690 120.387 119.800 -0.172 0.000 2.163 22 Q HA -0.126 4.191 4.340 -0.039 0.000 0.198 22 Q C 1.841 177.754 176.000 -0.146 0.000 0.954 22 Q CA 1.417 57.151 55.803 -0.115 0.000 0.851 22 Q CB -0.085 28.630 28.738 -0.039 0.000 0.928 22 Q HN 0.045 nan 8.270 nan 0.000 0.459 23 E N 0.715 120.785 120.200 -0.216 0.000 2.158 23 E HA -0.093 4.233 4.350 -0.039 0.000 0.191 23 E C 1.532 177.989 176.600 -0.239 0.000 0.982 23 E CA 1.901 58.197 56.400 -0.172 0.000 0.823 23 E CB -0.015 29.616 29.700 -0.115 0.000 0.766 23 E HN 0.608 nan 8.360 nan 0.000 0.468 24 T N -5.374 108.926 114.554 -0.424 0.000 2.964 24 T HA 0.350 4.677 4.350 -0.039 0.000 0.249 24 T C 1.586 176.092 174.700 -0.323 0.000 1.000 24 T CA 0.463 62.310 62.100 -0.421 0.000 0.992 24 T CB 0.493 68.907 68.868 -0.757 0.000 1.087 24 T HN 0.298 nan 8.240 nan 0.000 0.489 25 G N 1.731 110.335 108.800 -0.326 0.000 2.176 25 G HA2 -0.176 3.761 3.960 -0.039 0.000 0.253 25 G HA3 -0.176 3.761 3.960 -0.039 0.000 0.253 25 G C -0.021 174.759 174.900 -0.200 0.000 0.979 25 G CA 0.068 45.041 45.100 -0.212 0.000 0.641 25 G HN 0.678 nan 8.290 nan 0.000 0.530 26 I N 1.520 121.908 120.570 -0.303 0.000 2.342 26 I HA 0.572 4.718 4.170 -0.039 0.000 0.291 26 I C 0.977 177.058 176.117 -0.060 0.000 1.010 26 I CA -0.140 61.065 61.300 -0.158 0.000 1.308 26 I CB 1.149 39.084 38.000 -0.109 0.000 1.400 26 I HN 0.265 nan 8.210 nan 0.000 0.488 27 K N 5.701 126.091 120.400 -0.016 0.000 2.237 27 K HA 0.589 4.885 4.320 -0.039 0.000 0.270 27 K C -0.648 175.958 176.600 0.010 0.000 1.015 27 K CA -0.315 55.971 56.287 -0.003 0.000 0.949 27 K CB 0.914 33.404 32.500 -0.016 0.000 0.976 27 K HN 0.447 nan 8.250 nan 0.000 0.472 28 V N 2.431 122.336 119.914 -0.015 0.000 2.487 28 V HA 0.459 4.556 4.120 -0.039 0.000 0.298 28 V C -0.153 175.897 176.094 -0.074 0.000 1.028 28 V CA -0.741 61.498 62.300 -0.101 0.000 0.860 28 V CB 2.032 33.748 31.823 -0.178 0.000 0.991 28 V HN 0.937 nan 8.190 nan 0.000 0.427 29 T N 6.461 120.971 114.554 -0.073 0.000 2.771 29 T HA 0.625 4.952 4.350 -0.039 0.000 0.281 29 T C -0.261 174.423 174.700 -0.027 0.000 0.982 29 T CA -0.290 61.789 62.100 -0.035 0.000 0.978 29 T CB 0.819 69.679 68.868 -0.013 0.000 0.930 29 T HN 0.350 nan 8.240 nan 0.000 0.447 30 L N 3.928 125.144 121.223 -0.011 0.000 2.334 30 L HA 0.485 4.802 4.340 -0.039 0.000 0.277 30 L C 0.600 177.483 176.870 0.021 0.000 1.075 30 L CA -0.738 54.112 54.840 0.018 0.000 0.804 30 L CB 0.631 42.701 42.059 0.019 0.000 1.174 30 L HN 0.525 nan 8.230 nan 0.000 0.438 31 N N 1.711 120.433 118.700 0.037 0.000 2.569 31 N HA 0.266 4.983 4.740 -0.039 0.000 0.254 31 N C -1.128 174.335 175.510 -0.080 0.000 1.004 31 N CA -0.233 52.774 53.050 -0.072 0.000 0.904 31 N CB 1.932 40.291 38.487 -0.214 0.000 1.165 31 N HN 0.532 nan 8.380 nan 0.000 0.513 32 S N 0.384 116.054 115.700 -0.051 0.000 2.616 32 S HA 0.876 5.322 4.470 -0.039 0.000 0.277 32 S C 0.600 175.173 174.600 -0.045 0.000 1.234 32 S CA -0.466 57.726 58.200 -0.014 0.000 1.028 32 S CB 1.879 65.078 63.200 -0.001 0.000 0.988 32 S HN 0.741 nan 8.310 nan 0.000 0.522 33 G N 1.057 109.854 108.800 -0.006 0.000 2.342 33 G HA2 0.332 4.268 3.960 -0.039 0.000 0.297 33 G HA3 0.332 4.268 3.960 -0.039 0.000 0.297 33 G C -2.007 172.910 174.900 0.028 0.000 1.313 33 G CA -1.001 44.092 45.100 -0.012 0.000 0.830 33 G HN 0.532 nan 8.290 nan 0.000 0.506 34 K N 0.694 121.107 120.400 0.022 0.000 2.350 34 K HA 0.350 4.646 4.320 -0.039 0.000 0.279 34 K C 1.319 177.963 176.600 0.073 0.000 1.027 34 K CA 0.056 56.366 56.287 0.038 0.000 0.969 34 K CB 1.274 33.790 32.500 0.026 0.000 0.954 34 K HN 0.339 nan 8.250 nan 0.000 0.474 35 S N 2.021 117.774 115.700 0.089 0.000 2.365 35 S HA -0.230 4.216 4.470 -0.039 0.000 0.225 35 S C 1.724 176.429 174.600 0.176 0.000 1.039 35 S CA 1.466 59.773 58.200 0.178 0.000 1.033 35 S CB -0.131 63.092 63.200 0.039 0.000 0.887 35 S HN 0.684 nan 8.310 nan 0.000 0.447 36 E N 0.580 120.826 120.200 0.078 0.000 2.110 36 E HA -0.203 4.123 4.350 -0.039 0.000 0.193 36 E C 2.735 179.354 176.600 0.032 0.000 0.988 36 E CA 1.363 57.793 56.400 0.051 0.000 0.804 36 E CB -0.269 29.448 29.700 0.028 0.000 0.745 36 E HN 0.645 nan 8.360 nan 0.000 0.458 37 Q N 0.469 120.284 119.800 0.024 0.000 2.079 37 Q HA -0.103 4.214 4.340 -0.039 0.000 0.200 37 Q C 2.101 178.087 176.000 -0.024 0.000 0.974 37 Q CA 1.471 57.273 55.803 -0.001 0.000 0.840 37 Q CB -0.812 27.921 28.738 -0.007 0.000 0.898 37 Q HN 0.350 nan 8.270 nan 0.000 0.430 38 L N -0.009 121.200 121.223 -0.024 0.000 2.093 38 L HA -0.064 4.252 4.340 -0.039 0.000 0.208 38 L C 3.053 179.797 176.870 -0.211 0.000 1.085 38 L CA 0.948 55.735 54.840 -0.088 0.000 0.755 38 L CB -0.488 41.553 42.059 -0.031 0.000 0.904 38 L HN 0.518 nan 8.230 nan 0.000 0.435 39 A N 0.442 123.133 122.820 -0.216 0.000 1.902 39 A HA -0.135 4.161 4.320 -0.039 0.000 0.217 39 A C 2.419 179.950 177.584 -0.088 0.000 1.181 39 A CA 1.764 53.678 52.037 -0.205 0.000 0.623 39 A CB -1.279 17.723 19.000 0.003 0.000 0.818 39 A HN 0.433 nan 8.150 nan 0.000 0.443 40 G N -0.929 107.847 108.800 -0.040 0.000 2.440 40 G HA2 -0.294 3.643 3.960 -0.039 0.000 0.218 40 G HA3 -0.294 3.643 3.960 -0.039 0.000 0.218 40 G C 1.644 176.535 174.900 -0.015 0.000 1.154 40 G CA 1.145 46.235 45.100 -0.017 0.000 0.767 40 G HN 0.639 nan 8.290 nan 0.000 0.552 41 Q N -0.316 119.475 119.800 -0.015 0.000 2.119 41 Q HA 0.045 4.362 4.340 -0.039 0.000 0.201 41 Q C 2.553 178.576 176.000 0.040 0.000 0.972 41 Q CA 0.758 56.573 55.803 0.021 0.000 0.847 41 Q CB -0.197 28.560 28.738 0.032 0.000 0.903 41 Q HN 0.503 nan 8.270 nan 0.000 0.433 42 L N 0.465 121.687 121.223 -0.000 0.000 2.083 42 L HA -0.197 4.119 4.340 -0.039 0.000 0.209 42 L C 2.924 179.771 176.870 -0.038 0.000 1.083 42 L CA 1.711 56.517 54.840 -0.057 0.000 0.752 42 L CB -0.623 41.328 42.059 -0.181 0.000 0.899 42 L HN 0.237 nan 8.230 nan 0.000 0.433 43 K N 0.299 120.684 120.400 -0.025 0.000 2.062 43 K HA -0.196 4.101 4.320 -0.039 0.000 0.205 43 K C 1.902 178.502 176.600 -0.000 0.000 1.051 43 K CA 1.525 57.808 56.287 -0.007 0.000 0.941 43 K CB -0.763 31.738 32.500 0.002 0.000 0.719 43 K HN 0.517 nan 8.250 nan 0.000 0.440 44 E N 0.386 120.587 120.200 0.003 0.000 2.077 44 E HA -0.217 4.110 4.350 -0.039 0.000 0.193 44 E C 2.030 178.634 176.600 0.008 0.000 0.989 44 E CA 1.437 57.841 56.400 0.007 0.000 0.800 44 E CB -0.026 29.680 29.700 0.009 0.000 0.746 44 E HN 0.730 nan 8.360 nan 0.000 0.452 45 E N -0.094 120.112 120.200 0.011 0.000 2.106 45 E HA -0.036 4.291 4.350 -0.039 0.000 0.192 45 E C 1.321 177.919 176.600 -0.003 0.000 0.984 45 E CA 0.410 56.816 56.400 0.010 0.000 0.806 45 E CB -0.191 29.523 29.700 0.023 0.000 0.750 45 E HN 0.449 nan 8.360 nan 0.000 0.458 46 G N 2.187 110.981 108.800 -0.010 0.000 2.651 46 G HA2 -0.442 3.495 3.960 -0.039 0.000 0.315 46 G HA3 -0.442 3.495 3.960 -0.039 0.000 0.315 46 G C 0.612 175.503 174.900 -0.016 0.000 1.258 46 G CA 0.737 45.831 45.100 -0.010 0.000 1.002 46 G HN 0.475 nan 8.290 nan 0.000 0.551 47 D N 1.054 121.449 120.400 -0.009 0.000 2.371 47 D HA 0.209 4.826 4.640 -0.039 0.000 0.221 47 D C 1.723 178.016 176.300 -0.012 0.000 0.986 47 D CA 2.313 56.307 54.000 -0.010 0.000 0.899 47 D CB -0.388 40.409 40.800 -0.005 0.000 0.902 47 D HN 1.117 nan 8.370 nan 0.000 0.530 48 K N 0.341 120.735 120.400 -0.010 0.000 2.440 48 K HA 0.152 4.449 4.320 -0.039 0.000 0.206 48 K C 0.836 177.430 176.600 -0.010 0.000 1.025 48 K CA 0.043 56.326 56.287 -0.007 0.000 1.135 48 K CB -0.536 31.965 32.500 0.000 0.000 0.856 48 K HN 0.197 nan 8.250 nan 0.000 0.502 49 T N 2.367 116.903 114.554 -0.029 0.000 2.916 49 T HA 0.180 4.507 4.350 -0.039 0.000 0.303 49 T C -1.407 173.256 174.700 -0.060 0.000 1.025 49 T CA -0.975 61.095 62.100 -0.051 0.000 1.142 49 T CB 1.049 69.844 68.868 -0.122 0.000 0.947 49 T HN 0.260 nan 8.240 nan 0.000 0.544 50 P HA 0.225 nan 4.420 nan 0.000 0.245 50 P C 0.027 177.269 177.300 -0.096 0.000 1.206 50 P CA -0.078 63.010 63.100 -0.021 0.000 0.781 50 P CB -0.065 31.669 31.700 0.058 0.000 0.994 51 A N 0.888 123.519 122.820 -0.316 0.000 2.488 51 A HA 0.118 4.414 4.320 -0.039 0.000 0.249 51 A C 0.980 178.427 177.584 -0.229 0.000 1.083 51 A CA 0.039 51.783 52.037 -0.490 0.000 0.768 51 A CB 0.136 18.434 19.000 -1.170 0.000 1.017 51 A HN -0.036 nan 8.150 nan 0.000 0.496 52 D N 0.854 121.175 120.400 -0.132 0.000 2.323 52 D HA 0.143 4.759 4.640 -0.039 0.000 0.218 52 D C 0.039 176.332 176.300 -0.012 0.000 0.973 52 D CA 1.191 55.153 54.000 -0.062 0.000 0.890 52 D CB 0.438 41.209 40.800 -0.047 0.000 1.011 52 D HN 0.276 nan 8.370 nan 0.000 0.499 53 V N 1.098 121.023 119.914 0.018 0.000 2.841 53 V HA 0.291 4.388 4.120 -0.039 0.000 0.310 53 V C -1.329 174.939 176.094 0.291 0.000 1.090 53 V CA -0.959 61.434 62.300 0.156 0.000 0.930 53 V CB 3.004 34.952 31.823 0.209 0.000 1.014 53 V HN -0.081 nan 8.190 nan 0.000 0.425 54 F N 4.951 125.020 119.950 0.198 0.000 2.375 54 F HA 0.567 5.071 4.527 -0.039 0.000 0.361 54 F C -1.089 174.976 175.800 0.442 0.000 1.117 54 F CA -1.746 56.436 58.000 0.302 0.000 1.037 54 F CB 1.022 40.209 39.000 0.312 0.000 1.192 54 F HN 0.536 nan 8.300 nan 0.000 0.452 55 Y N 5.515 125.942 120.300 0.211 0.000 2.478 55 Y HA 0.443 4.970 4.550 -0.039 0.000 0.329 55 Y C -0.431 175.355 175.900 -0.191 0.000 0.967 55 Y CA -0.385 57.749 58.100 0.058 0.000 1.255 55 Y CB 0.721 39.300 38.460 0.197 0.000 1.103 55 Y HN 0.623 nan 8.280 nan 0.000 0.497 56 T N 3.736 117.917 114.554 -0.622 0.000 2.885 56 T HA 0.609 4.936 4.350 -0.039 0.000 0.285 56 T C 0.811 175.168 174.700 -0.571 0.000 1.019 56 T CA -0.022 61.601 62.100 -0.794 0.000 1.010 56 T CB 1.350 69.334 68.868 -1.473 0.000 1.022 56 T HN 0.743 nan 8.240 nan 0.000 0.466 57 A N 3.237 125.824 122.820 -0.388 0.000 2.119 57 A HA 0.212 4.509 4.320 -0.039 0.000 0.216 57 A C 0.957 178.381 177.584 -0.267 0.000 1.152 57 A CA 0.745 52.610 52.037 -0.286 0.000 0.708 57 A CB 0.066 18.964 19.000 -0.171 0.000 0.805 57 A HN 0.615 nan 8.150 nan 0.000 0.460 58 Q N -0.427 119.165 119.800 -0.347 0.000 2.294 58 Q HA 0.205 4.522 4.340 -0.039 0.000 0.264 58 Q C 0.542 176.233 176.000 -0.514 0.000 0.992 58 Q CA 0.383 56.003 55.803 -0.305 0.000 0.747 58 Q CB 1.754 30.373 28.738 -0.199 0.000 1.262 58 Q HN 0.495 nan 8.270 nan 0.000 0.452 59 T N -1.373 112.909 114.554 -0.453 0.000 2.946 59 T HA -0.129 4.198 4.350 -0.039 0.000 0.271 59 T C 1.591 175.889 174.700 -0.671 0.000 1.104 59 T CA 1.170 62.850 62.100 -0.700 0.000 1.114 59 T CB 0.076 68.679 68.868 -0.441 0.000 0.867 59 T HN 0.499 nan 8.240 nan 0.000 0.513 60 A N 2.320 124.913 122.820 -0.377 0.000 2.024 60 A HA -0.077 4.220 4.320 -0.039 0.000 0.220 60 A C 2.691 180.140 177.584 -0.225 0.000 1.164 60 A CA 2.067 53.964 52.037 -0.233 0.000 0.643 60 A CB -1.427 17.502 19.000 -0.118 0.000 0.806 60 A HN 0.753 nan 8.150 nan 0.000 0.451 61 T N -3.749 110.614 114.554 -0.318 0.000 3.035 61 T HA -0.043 4.284 4.350 -0.039 0.000 0.268 61 T C 1.393 176.055 174.700 -0.063 0.000 1.109 61 T CA 1.031 63.033 62.100 -0.162 0.000 1.119 61 T CB -0.519 68.293 68.868 -0.093 0.000 0.900 61 T HN 0.223 nan 8.240 nan 0.000 0.503 62 F N 2.231 122.042 119.950 -0.231 0.000 2.259 62 F HA 0.386 4.890 4.527 -0.039 0.000 0.298 62 F C 2.834 178.551 175.800 -0.137 0.000 1.088 62 F CA -0.467 57.365 58.000 -0.281 0.000 1.358 62 F CB -1.329 37.108 39.000 -0.938 0.000 1.040 62 F HN 0.285 nan 8.300 nan 0.000 0.505 63 A N 0.100 122.949 122.820 0.048 0.000 1.892 63 A HA -0.303 3.993 4.320 -0.039 0.000 0.218 63 A C 2.005 179.666 177.584 0.127 0.000 1.188 63 A CA 2.378 54.491 52.037 0.127 0.000 0.631 63 A CB -1.183 17.867 19.000 0.083 0.000 0.822 63 A HN 0.348 nan 8.150 nan 0.000 0.447 64 D N -0.544 119.912 120.400 0.094 0.000 2.117 64 D HA -0.083 4.534 4.640 -0.039 0.000 0.198 64 D C 1.874 178.233 176.300 0.099 0.000 0.982 64 D CA 1.123 55.173 54.000 0.083 0.000 0.828 64 D CB -0.172 40.664 40.800 0.060 0.000 0.967 64 D HN 0.424 nan 8.370 nan 0.000 0.464 65 L N -0.232 121.072 121.223 0.135 0.000 2.083 65 L HA -0.135 4.182 4.340 -0.039 0.000 0.209 65 L C 2.543 179.497 176.870 0.140 0.000 1.083 65 L CA 1.113 56.038 54.840 0.142 0.000 0.752 65 L CB -0.591 41.597 42.059 0.215 0.000 0.899 65 L HN 0.091 nan 8.230 nan 0.000 0.433 66 S N -0.026 115.781 115.700 0.179 0.000 2.355 66 S HA -0.200 4.247 4.470 -0.039 0.000 0.222 66 S C 1.816 176.488 174.600 0.118 0.000 1.031 66 S CA 1.418 59.723 58.200 0.175 0.000 0.993 66 S CB -0.091 63.273 63.200 0.272 0.000 0.859 66 S HN 0.440 nan 8.310 nan 0.000 0.453 67 E N 0.580 120.847 120.200 0.111 0.000 2.204 67 E HA 0.016 4.342 4.350 -0.039 0.000 0.194 67 E C 1.913 178.549 176.600 0.060 0.000 0.989 67 E CA 0.838 57.286 56.400 0.079 0.000 0.824 67 E CB -0.195 29.549 29.700 0.074 0.000 0.756 67 E HN 0.625 nan 8.360 nan 0.000 0.477 68 A N 0.260 123.118 122.820 0.062 0.000 2.238 68 A HA 0.243 4.539 4.320 -0.039 0.000 0.208 68 A C 1.636 179.245 177.584 0.041 0.000 1.177 68 A CA 0.684 52.749 52.037 0.046 0.000 0.804 68 A CB -0.365 18.662 19.000 0.044 0.000 0.823 68 A HN 0.298 nan 8.150 nan 0.000 0.482 69 G N -1.038 107.790 108.800 0.048 0.000 2.160 69 G HA2 -0.244 3.693 3.960 -0.039 0.000 0.251 69 G HA3 -0.244 3.693 3.960 -0.039 0.000 0.251 69 G C 0.527 175.447 174.900 0.034 0.000 1.008 69 G CA 0.533 45.656 45.100 0.038 0.000 0.724 69 G HN 0.521 nan 8.290 nan 0.000 0.514 70 L N -0.884 120.366 121.223 0.045 0.000 2.640 70 L HA 0.417 4.734 4.340 -0.039 0.000 0.230 70 L C 1.094 177.989 176.870 0.042 0.000 1.123 70 L CA 0.111 54.973 54.840 0.036 0.000 0.900 70 L CB 0.111 42.191 42.059 0.035 0.000 1.146 70 L HN 0.193 nan 8.230 nan 0.000 0.484 71 L N 0.032 121.287 121.223 0.055 0.000 2.334 71 L HA 0.649 4.965 4.340 -0.039 0.000 0.276 71 L C 0.233 177.118 176.870 0.025 0.000 1.014 71 L CA -0.593 54.276 54.840 0.049 0.000 0.815 71 L CB 1.730 43.833 42.059 0.073 0.000 1.268 71 L HN -0.100 nan 8.230 nan 0.000 0.428 72 A N 3.752 126.579 122.820 0.012 0.000 2.322 72 A HA 0.701 4.998 4.320 -0.039 0.000 0.269 72 A C -2.394 175.180 177.584 -0.015 0.000 1.094 72 A CA -1.395 50.643 52.037 0.001 0.000 0.807 72 A CB -0.074 18.928 19.000 0.003 0.000 1.047 72 A HN 0.425 nan 8.150 nan 0.000 0.487 73 P HA 0.314 nan 4.420 nan 0.000 0.269 73 P C -0.729 176.545 177.300 -0.043 0.000 1.209 73 P CA 0.296 63.369 63.100 -0.044 0.000 0.776 73 P CB 0.397 32.074 31.700 -0.039 0.000 0.876 74 I N 0.376 120.907 120.570 -0.066 0.000 2.607 74 I HA 0.216 4.363 4.170 -0.039 0.000 0.305 74 I C 0.861 176.943 176.117 -0.058 0.000 0.995 74 I CA -0.915 60.351 61.300 -0.057 0.000 1.148 74 I CB 1.585 39.541 38.000 -0.075 0.000 1.323 74 I HN 0.265 nan 8.210 nan 0.000 0.461 75 S N 2.928 118.605 115.700 -0.040 0.000 2.558 75 S HA -0.061 4.386 4.470 -0.039 0.000 0.293 75 S C 1.203 175.771 174.600 -0.054 0.000 1.292 75 S CA -0.006 58.172 58.200 -0.037 0.000 1.063 75 S CB 0.467 63.655 63.200 -0.020 0.000 0.831 75 S HN 0.686 nan 8.310 nan 0.000 0.499 76 E N 3.002 123.170 120.200 -0.054 0.000 2.110 76 E HA -0.196 4.130 4.350 -0.039 0.000 0.193 76 E C 1.879 178.445 176.600 -0.055 0.000 0.988 76 E CA 1.339 57.702 56.400 -0.063 0.000 0.804 76 E CB -0.139 29.528 29.700 -0.056 0.000 0.745 76 E HN 0.925 nan 8.360 nan 0.000 0.458 77 Q N -0.205 119.570 119.800 -0.041 0.000 2.124 77 Q HA -0.126 4.190 4.340 -0.039 0.000 0.202 77 Q C 1.914 177.890 176.000 -0.039 0.000 0.977 77 Q CA 1.919 57.701 55.803 -0.035 0.000 0.850 77 Q CB 0.040 28.765 28.738 -0.022 0.000 0.901 77 Q HN 0.147 nan 8.270 nan 0.000 0.429 78 T N 1.000 115.530 114.554 -0.040 0.000 2.737 78 T HA -0.095 4.232 4.350 -0.039 0.000 0.265 78 T C 1.763 176.426 174.700 -0.062 0.000 1.038 78 T CA 1.334 63.408 62.100 -0.044 0.000 1.144 78 T CB -0.168 68.679 68.868 -0.036 0.000 0.866 78 T HN 0.280 nan 8.240 nan 0.000 0.434 79 I N 1.531 122.054 120.570 -0.079 0.000 2.208 79 I HA -0.227 3.920 4.170 -0.039 0.000 0.245 79 I C 3.361 179.422 176.117 -0.093 0.000 1.097 79 I CA 1.672 62.910 61.300 -0.104 0.000 1.363 79 I CB -0.776 37.139 38.000 -0.142 0.000 1.051 79 I HN 0.305 nan 8.210 nan 0.000 0.413 80 Q N 0.284 120.038 119.800 -0.076 0.000 2.291 80 Q HA -0.238 4.078 4.340 -0.039 0.000 0.206 80 Q C 2.025 177.991 176.000 -0.057 0.000 0.976 80 Q CA 1.302 57.066 55.803 -0.065 0.000 0.875 80 Q CB -0.778 27.928 28.738 -0.052 0.000 0.927 80 Q HN 0.511 nan 8.270 nan 0.000 0.450 81 Q N 0.138 119.904 119.800 -0.056 0.000 2.170 81 Q HA -0.082 4.235 4.340 -0.039 0.000 0.203 81 Q C 1.842 177.808 176.000 -0.057 0.000 0.976 81 Q CA 2.099 57.871 55.803 -0.052 0.000 0.858 81 Q CB -0.260 28.445 28.738 -0.055 0.000 0.907 81 Q HN 0.899 nan 8.270 nan 0.000 0.433 82 T N -3.762 110.750 114.554 -0.070 0.000 3.129 82 T HA 0.532 4.858 4.350 -0.039 0.000 0.267 82 T C 0.700 175.340 174.700 -0.100 0.000 1.018 82 T CA 0.179 62.229 62.100 -0.084 0.000 0.903 82 T CB 0.359 69.177 68.868 -0.083 0.000 1.067 82 T HN 0.119 nan 8.240 nan 0.000 0.549 83 A N 1.802 124.573 122.820 -0.082 0.000 3.135 83 A HA 0.356 4.652 4.320 -0.039 0.000 0.253 83 A C 0.640 178.195 177.584 -0.047 0.000 1.638 83 A CA -0.580 51.408 52.037 -0.083 0.000 1.295 83 A CB -0.434 18.515 19.000 -0.084 0.000 1.106 83 A HN 0.595 nan 8.150 nan 0.000 0.648 84 Q N 0.839 120.618 119.800 -0.035 0.000 2.421 84 Q HA 0.336 4.653 4.340 -0.039 0.000 0.255 84 Q C 0.697 176.743 176.000 0.077 0.000 1.013 84 Q CA 0.131 55.961 55.803 0.046 0.000 0.895 84 Q CB 0.387 29.200 28.738 0.124 0.000 1.271 84 Q HN 0.581 nan 8.270 nan 0.000 0.460 85 K N 0.588 121.042 120.400 0.089 0.000 2.484 85 K HA 0.252 4.548 4.320 -0.039 0.000 0.280 85 K C 0.992 177.680 176.600 0.146 0.000 1.013 85 K CA 0.583 56.915 56.287 0.075 0.000 1.029 85 K CB -0.635 31.890 32.500 0.042 0.000 0.902 85 K HN 0.894 nan 8.250 nan 0.000 0.481 86 G N 0.190 109.053 108.800 0.103 0.000 2.254 86 G HA2 -0.203 3.734 3.960 -0.039 0.000 0.225 86 G HA3 -0.203 3.734 3.960 -0.039 0.000 0.225 86 G C 0.355 175.326 174.900 0.119 0.000 1.003 86 G CA -0.001 45.187 45.100 0.147 0.000 0.622 86 G HN 1.301 nan 8.290 nan 0.000 0.507 87 V N 3.537 123.464 119.914 0.023 0.000 2.508 87 V HA 0.398 4.495 4.120 -0.039 0.000 0.281 87 V C -1.346 174.598 176.094 -0.251 0.000 1.041 87 V CA -0.931 61.215 62.300 -0.257 0.000 1.016 87 V CB 1.038 32.701 31.823 -0.266 0.000 0.984 87 V HN 0.219 nan 8.190 nan 0.000 0.478 88 P HA 0.208 nan 4.420 nan 0.000 0.264 88 P C -0.784 176.483 177.300 -0.054 0.000 1.193 88 P CA 0.159 63.207 63.100 -0.087 0.000 0.763 88 P CB 0.356 32.071 31.700 0.025 0.000 0.810 89 L N 1.972 123.113 121.223 -0.137 0.000 2.346 89 L HA 0.599 4.915 4.340 -0.039 0.000 0.276 89 L C 0.452 176.951 176.870 -0.619 0.000 1.006 89 L CA -1.321 53.280 54.840 -0.398 0.000 0.817 89 L CB 1.852 43.757 42.059 -0.257 0.000 1.272 89 L HN 0.320 nan 8.230 nan 0.000 0.421 90 A N 4.089 126.140 122.820 -1.282 0.000 2.491 90 A HA 0.309 4.606 4.320 -0.039 0.000 0.261 90 A C -1.601 175.704 177.584 -0.465 0.000 1.101 90 A CA -0.926 50.401 52.037 -1.183 0.000 0.772 90 A CB -0.121 17.835 19.000 -1.739 0.000 1.043 90 A HN 0.617 nan 8.150 nan 0.000 0.501 91 P HA -0.146 nan 4.420 nan 0.000 0.217 91 P C 0.714 177.942 177.300 -0.121 0.000 1.148 91 P CA 1.454 64.487 63.100 -0.113 0.000 0.828 91 P CB 0.179 31.866 31.700 -0.023 0.000 0.783 92 K N -0.785 119.539 120.400 -0.127 0.000 2.397 92 K HA 0.140 4.436 4.320 -0.039 0.000 0.202 92 K C 0.057 176.566 176.600 -0.150 0.000 1.022 92 K CA -0.149 56.078 56.287 -0.100 0.000 1.141 92 K CB 0.106 32.583 32.500 -0.039 0.000 0.857 92 K HN 0.018 nan 8.250 nan 0.000 0.514 93 K N 1.862 122.111 120.400 -0.252 0.000 3.096 93 K HA -0.151 4.145 4.320 -0.039 0.000 0.266 93 K C -0.409 176.052 176.600 -0.232 0.000 1.043 93 K CA 1.130 57.257 56.287 -0.268 0.000 0.758 93 K CB -1.174 31.221 32.500 -0.175 0.000 1.260 93 K HN 0.428 nan 8.250 nan 0.000 0.481 94 D N -0.577 119.657 120.400 -0.278 0.000 2.563 94 D HA 0.073 4.690 4.640 -0.039 0.000 0.237 94 D C 0.188 176.433 176.300 -0.092 0.000 1.282 94 D CA -0.393 53.525 54.000 -0.136 0.000 0.816 94 D CB -0.045 40.734 40.800 -0.035 0.000 1.066 94 D HN 0.439 nan 8.370 nan 0.000 0.501 95 W N -0.490 120.659 121.300 -0.253 0.000 2.989 95 W HA 0.617 5.253 4.660 -0.039 0.000 0.344 95 W C -2.208 174.164 176.519 -0.246 0.000 1.233 95 W CA -1.300 55.782 57.345 -0.440 0.000 1.187 95 W CB 0.520 29.424 29.460 -0.927 0.000 1.443 95 W HN -0.182 nan 8.180 nan 0.000 0.573 96 I N 2.093 122.787 120.570 0.206 0.000 2.619 96 I HA 0.641 4.787 4.170 -0.039 0.000 0.292 96 I C -0.465 175.865 176.117 0.355 0.000 1.100 96 I CA -0.635 60.761 61.300 0.161 0.000 1.043 96 I CB 1.955 39.959 38.000 0.007 0.000 1.239 96 I HN 0.653 nan 8.210 nan 0.000 0.420 97 A N 6.946 129.948 122.820 0.303 0.000 2.363 97 A HA 0.541 4.838 4.320 -0.039 0.000 0.270 97 A C 0.034 177.664 177.584 0.078 0.000 1.121 97 A CA -0.208 51.957 52.037 0.213 0.000 0.800 97 A CB 0.677 19.740 19.000 0.106 0.000 1.052 97 A HN 0.893 nan 8.150 nan 0.000 0.493 98 L N 1.434 122.697 121.223 0.068 0.000 2.694 98 L HA 0.209 4.526 4.340 -0.039 0.000 0.228 98 L C 0.812 177.684 176.870 0.004 0.000 1.048 98 L CA 0.808 55.658 54.840 0.017 0.000 0.887 98 L CB 0.302 42.375 42.059 0.023 0.000 1.265 98 L HN 0.848 nan 8.230 nan 0.000 0.492 99 S N -1.173 114.544 115.700 0.028 0.000 2.596 99 S HA 0.787 5.233 4.470 -0.039 0.000 0.270 99 S C -0.660 173.974 174.600 0.056 0.000 1.155 99 S CA -0.310 57.904 58.200 0.024 0.000 0.827 99 S CB 2.034 65.221 63.200 -0.022 0.000 1.130 99 S HN 0.041 nan 8.310 nan 0.000 0.467 100 G N 0.166 109.002 108.800 0.060 0.000 2.563 100 G HA2 0.711 4.647 3.960 -0.039 0.000 0.302 100 G HA3 0.711 4.647 3.960 -0.039 0.000 0.302 100 G C -1.497 173.474 174.900 0.119 0.000 1.301 100 G CA -1.046 44.037 45.100 -0.028 0.000 0.965 100 G HN 0.740 nan 8.290 nan 0.000 0.480 101 R N 0.276 120.798 120.500 0.036 0.000 2.599 101 R HA 0.666 4.983 4.340 -0.039 0.000 0.295 101 R C -0.687 175.717 176.300 0.174 0.000 0.963 101 R CA -0.693 55.533 56.100 0.210 0.000 0.883 101 R CB 2.286 32.702 30.300 0.192 0.000 1.171 101 R HN 0.475 nan 8.270 nan 0.000 0.450 102 S N 1.566 117.451 115.700 0.309 0.000 2.501 102 S HA 0.397 4.844 4.470 -0.039 0.000 0.301 102 S C -0.269 174.418 174.600 0.145 0.000 1.096 102 S CA -0.883 57.432 58.200 0.191 0.000 1.063 102 S CB 0.721 64.091 63.200 0.282 0.000 1.042 102 S HN 0.359 nan 8.310 nan 0.000 0.494 103 R N 1.922 122.453 120.500 0.051 0.000 2.679 103 R HA 0.410 4.727 4.340 -0.039 0.000 0.268 103 R C -0.293 175.955 176.300 -0.088 0.000 1.044 103 R CA -0.095 55.999 56.100 -0.010 0.000 1.105 103 R CB 0.445 30.722 30.300 -0.039 0.000 0.989 103 R HN 0.460 nan 8.270 nan 0.000 0.447 104 V N 1.544 121.350 119.914 -0.181 0.000 3.216 104 V HA 0.325 4.422 4.120 -0.039 0.000 0.302 104 V C -1.203 174.707 176.094 -0.307 0.000 1.286 104 V CA -0.834 61.227 62.300 -0.398 0.000 1.048 104 V CB 2.938 34.375 31.823 -0.642 0.000 1.081 104 V HN 0.397 nan 8.190 nan 0.000 0.442 105 V N 4.145 123.864 119.914 -0.324 0.000 2.370 105 V HA 0.475 4.571 4.120 -0.039 0.000 0.279 105 V C 0.006 175.995 176.094 -0.175 0.000 1.029 105 V CA -0.482 61.664 62.300 -0.256 0.000 0.870 105 V CB 1.430 33.093 31.823 -0.267 0.000 0.984 105 V HN 0.659 nan 8.190 nan 0.000 0.451 106 V N 7.855 127.671 119.914 -0.164 0.000 2.509 106 V HA 0.694 4.790 4.120 -0.039 0.000 0.284 106 V C -0.820 175.292 176.094 0.030 0.000 1.047 106 V CA -0.157 62.051 62.300 -0.153 0.000 0.952 106 V CB 1.307 33.034 31.823 -0.159 0.000 0.988 106 V HN 0.872 nan 8.190 nan 0.000 0.469 107 Y N 2.788 123.035 120.300 -0.089 0.000 2.562 107 Y HA 0.609 5.140 4.550 -0.032 0.000 0.345 107 Y C -0.729 175.206 175.900 0.059 0.000 1.045 107 Y CA -1.820 56.288 58.100 0.013 0.000 1.028 107 Y CB 1.234 39.728 38.460 0.057 0.000 1.297 107 Y HN 0.557 nan 8.280 nan 0.000 0.463 108 D N 2.232 122.729 120.400 0.162 0.000 2.344 108 D HA 0.014 4.631 4.640 -0.039 0.000 0.253 108 D C 0.831 177.280 176.300 0.249 0.000 1.255 108 D CA 0.216 54.291 54.000 0.125 0.000 0.894 108 D CB 0.095 40.977 40.800 0.135 0.000 1.067 108 D HN 0.955 nan 8.370 nan 0.000 0.492 109 H N 0.667 119.721 119.070 -0.027 0.000 2.556 109 H HA -0.022 4.512 4.556 -0.035 0.000 0.268 109 H C 1.249 176.649 175.328 0.119 0.000 0.996 109 H CA 0.975 57.090 56.048 0.111 0.000 1.157 109 H CB 0.332 30.085 29.762 -0.014 0.000 1.355 109 H HN 0.302 nan 8.280 nan 0.000 0.597 110 T N -3.446 111.169 114.554 0.100 0.000 3.088 110 T HA 0.151 4.477 4.350 -0.039 0.000 0.259 110 T C 1.810 176.529 174.700 0.031 0.000 1.122 110 T CA 0.850 62.942 62.100 -0.014 0.000 1.095 110 T CB 0.242 69.131 68.868 0.035 0.000 0.930 110 T HN 0.545 nan 8.240 nan 0.000 0.508 111 K N 0.244 120.699 120.400 0.093 0.000 2.424 111 K HA 0.799 5.095 4.320 -0.039 0.000 0.198 111 K C 0.805 177.461 176.600 0.093 0.000 1.190 111 K CA 0.695 57.031 56.287 0.081 0.000 0.935 111 K CB -0.367 32.187 32.500 0.090 0.000 1.087 111 K HN 0.762 nan 8.250 nan 0.000 0.524 112 L N 0.618 121.948 121.223 0.178 0.000 2.309 112 L HA 0.904 5.221 4.340 -0.039 0.000 0.261 112 L C 0.274 177.263 176.870 0.198 0.000 1.021 112 L CA -0.385 54.545 54.840 0.151 0.000 0.823 112 L CB 1.477 43.642 42.059 0.177 0.000 1.366 112 L HN 0.698 nan 8.230 nan 0.000 0.423 113 S N -1.368 114.355 115.700 0.038 0.000 2.671 113 S HA 0.674 5.120 4.470 -0.039 0.000 0.299 113 S C 1.001 175.483 174.600 -0.196 0.000 1.116 113 S CA 0.709 58.932 58.200 0.039 0.000 0.912 113 S CB 1.300 64.526 63.200 0.043 0.000 1.130 113 S HN 2.104 nan 8.310 nan 0.000 0.501 114 E N 0.272 120.413 120.200 -0.099 0.000 2.171 114 E HA -0.093 4.233 4.350 -0.039 0.000 0.197 114 E C 2.114 178.621 176.600 -0.156 0.000 0.997 114 E CA 2.220 58.531 56.400 -0.149 0.000 0.810 114 E CB -1.742 28.019 29.700 0.102 0.000 0.738 114 E HN 1.017 nan 8.360 nan 0.000 0.467 115 K N -0.171 120.184 120.400 -0.074 0.000 2.283 115 K HA 0.083 4.379 4.320 -0.039 0.000 0.202 115 K C 2.087 178.636 176.600 -0.086 0.000 1.048 115 K CA 1.698 57.951 56.287 -0.057 0.000 0.948 115 K CB -1.356 31.131 32.500 -0.022 0.000 0.742 115 K HN 0.744 nan 8.250 nan 0.000 0.458 116 D N 0.129 120.461 120.400 -0.114 0.000 2.323 116 D HA 0.203 4.820 4.640 -0.039 0.000 0.209 116 D C 1.163 177.447 176.300 -0.027 0.000 0.973 116 D CA 0.350 54.300 54.000 -0.083 0.000 0.874 116 D CB -0.203 40.551 40.800 -0.077 0.000 0.930 116 D HN 0.394 nan 8.370 nan 0.000 0.521 117 M N 0.935 120.404 119.600 -0.219 0.000 2.157 117 M HA 0.343 4.799 4.480 -0.039 0.000 0.304 117 M C 0.193 176.337 176.300 -0.260 0.000 1.171 117 M CA 0.013 55.097 55.300 -0.359 0.000 1.157 117 M CB 0.930 32.767 32.600 -1.271 0.000 1.403 117 M HN 0.115 nan 8.290 nan 0.000 0.473 118 E N 0.837 120.869 120.200 -0.279 0.000 2.222 118 E HA 0.352 4.679 4.350 -0.039 0.000 0.267 118 E C 0.584 177.226 176.600 0.071 0.000 0.963 118 E CA -0.211 56.064 56.400 -0.208 0.000 0.837 118 E CB 0.960 30.288 29.700 -0.621 0.000 1.183 118 E HN 0.616 nan 8.360 nan 0.000 0.403 119 K N 0.582 121.043 120.400 0.102 0.000 2.366 119 K HA 0.035 4.331 4.320 -0.039 0.000 0.198 119 K C 1.112 177.880 176.600 0.280 0.000 1.044 119 K CA 0.830 57.263 56.287 0.243 0.000 0.973 119 K CB 0.380 32.955 32.500 0.125 0.000 0.767 119 K HN 0.261 nan 8.250 nan 0.000 0.475 120 S N -1.352 114.437 115.700 0.150 0.000 2.549 120 S HA 0.376 4.823 4.470 -0.039 0.000 0.280 120 S C 0.718 175.406 174.600 0.145 0.000 1.109 120 S CA -0.069 58.206 58.200 0.125 0.000 0.905 120 S CB 1.838 65.085 63.200 0.078 0.000 1.081 120 S HN 0.295 nan 8.310 nan 0.000 0.477 121 V N 5.674 125.678 119.914 0.149 0.000 2.568 121 V HA -0.079 4.018 4.120 -0.039 0.000 0.253 121 V C 1.874 178.151 176.094 0.306 0.000 1.072 121 V CA 2.025 64.480 62.300 0.257 0.000 1.084 121 V CB -0.782 31.048 31.823 0.013 0.000 0.676 121 V HN 0.865 nan 8.190 nan 0.000 0.469 122 L N -0.251 121.033 121.223 0.102 0.000 2.127 122 L HA -0.180 4.137 4.340 -0.039 0.000 0.211 122 L C 2.150 179.161 176.870 0.235 0.000 1.089 122 L CA 1.887 56.843 54.840 0.194 0.000 0.757 122 L CB -0.632 41.465 42.059 0.064 0.000 0.899 122 L HN 0.344 nan 8.230 nan 0.000 0.434 123 D N -1.405 119.041 120.400 0.077 0.000 2.347 123 D HA -0.121 4.496 4.640 -0.039 0.000 0.215 123 D C 1.830 178.051 176.300 -0.133 0.000 0.976 123 D CA 0.831 54.813 54.000 -0.031 0.000 0.884 123 D CB 0.010 40.746 40.800 -0.107 0.000 0.915 123 D HN 0.317 nan 8.370 nan 0.000 0.526 124 Y N 0.623 120.859 120.300 -0.105 0.000 2.516 124 Y HA 0.123 4.650 4.550 -0.039 0.000 0.291 124 Y C 1.779 177.577 175.900 -0.171 0.000 1.131 124 Y CA 0.451 58.281 58.100 -0.450 0.000 1.281 124 Y CB 0.020 38.178 38.460 -0.503 0.000 1.013 124 Y HN -0.117 nan 8.280 nan 0.000 0.554 125 A N 0.638 123.492 122.820 0.057 0.000 3.105 125 A HA 0.385 4.682 4.320 -0.039 0.000 0.272 125 A C 0.399 177.994 177.584 0.018 0.000 1.466 125 A CA 0.267 52.255 52.037 -0.081 0.000 1.101 125 A CB -1.194 17.608 19.000 -0.331 0.000 1.065 125 A HN 0.236 nan 8.150 nan 0.000 0.643 126 T N -5.115 109.509 114.554 0.117 0.000 2.865 126 T HA 0.573 4.900 4.350 -0.039 0.000 0.294 126 T C -2.631 172.154 174.700 0.142 0.000 1.119 126 T CA -1.615 60.556 62.100 0.119 0.000 1.007 126 T CB 1.631 70.577 68.868 0.130 0.000 1.225 126 T HN -0.119 nan 8.240 nan 0.000 0.515 127 P HA 0.002 nan 4.420 nan 0.000 0.220 127 P C 1.384 178.694 177.300 0.017 0.000 1.148 127 P CA 0.818 63.946 63.100 0.046 0.000 0.803 127 P CB 0.100 31.810 31.700 0.016 0.000 0.782 128 K N -1.249 119.152 120.400 0.000 0.000 2.160 128 K HA -0.163 4.134 4.320 -0.039 0.000 0.206 128 K C 0.655 177.043 176.600 -0.354 0.000 1.047 128 K CA 1.343 57.526 56.287 -0.174 0.000 0.930 128 K CB -0.346 32.049 32.500 -0.175 0.000 0.720 128 K HN 0.183 nan 8.250 nan 0.000 0.450 129 W N 1.632 122.934 121.300 0.003 0.000 3.223 129 W HA 0.250 4.897 4.660 -0.021 0.000 0.389 129 W C -0.118 176.423 176.519 0.036 0.000 1.118 129 W CA -0.681 56.687 57.345 0.038 0.000 1.902 129 W CB 0.386 29.898 29.460 0.086 0.000 1.094 129 W HN -0.151 nan 8.180 nan 0.000 0.666 130 K N 0.879 121.361 120.400 0.135 0.000 2.326 130 K HA 0.333 4.629 4.320 -0.039 0.000 0.275 130 K C 0.818 177.460 176.600 0.069 0.000 1.018 130 K CA -0.092 56.251 56.287 0.094 0.000 0.962 130 K CB 0.659 33.185 32.500 0.044 0.000 0.953 130 K HN 0.083 nan 8.250 nan 0.000 0.475 131 G N 3.957 112.803 108.800 0.077 0.000 2.977 131 G HA2 0.121 4.058 3.960 -0.039 0.000 0.306 131 G HA3 0.121 4.058 3.960 -0.039 0.000 0.306 131 G C -0.043 174.946 174.900 0.148 0.000 0.885 131 G CA -0.323 44.843 45.100 0.110 0.000 1.649 131 G HN 0.706 nan 8.290 nan 0.000 0.514 132 K N 0.909 121.446 120.400 0.227 0.000 2.413 132 K HA 0.242 4.539 4.320 -0.039 0.000 0.204 132 K C -0.391 176.461 176.600 0.420 0.000 1.041 132 K CA -0.332 56.130 56.287 0.292 0.000 1.082 132 K CB 0.998 33.649 32.500 0.253 0.000 0.871 132 K HN 0.411 nan 8.250 nan 0.000 0.535 133 I N 0.564 121.346 120.570 0.352 0.000 2.447 133 I HA 0.328 4.475 4.170 -0.039 0.000 0.287 133 I C -0.403 175.869 176.117 0.259 0.000 1.023 133 I CA -0.621 60.834 61.300 0.259 0.000 1.083 133 I CB 1.402 39.502 38.000 0.167 0.000 1.245 133 I HN 0.025 nan 8.210 nan 0.000 0.434 134 G N 6.580 115.527 108.800 0.245 0.000 2.444 134 G HA2 0.489 4.425 3.960 -0.039 0.000 0.268 134 G HA3 0.489 4.425 3.960 -0.039 0.000 0.268 134 G C -1.420 173.656 174.900 0.293 0.000 1.203 134 G CA -0.157 45.144 45.100 0.334 0.000 0.835 134 G HN 0.716 nan 8.290 nan 0.000 0.543 135 Y N -1.522 118.831 120.300 0.089 0.000 2.638 135 Y HA 0.661 5.187 4.550 -0.040 0.000 0.335 135 Y C -1.131 174.713 175.900 -0.094 0.000 1.155 135 Y CA -1.801 56.299 58.100 0.000 0.000 1.046 135 Y CB 1.470 39.915 38.460 -0.025 0.000 1.303 135 Y HN 0.401 nan 8.280 nan 0.000 0.460 136 V N 2.390 122.185 119.914 -0.198 0.000 2.380 136 V HA 0.196 4.293 4.120 -0.039 0.000 0.268 136 V C 0.615 176.340 176.094 -0.616 0.000 1.008 136 V CA 0.082 62.177 62.300 -0.342 0.000 0.823 136 V CB 0.407 32.140 31.823 -0.150 0.000 1.053 136 V HN 1.012 nan 8.190 nan 0.000 0.446 137 S N 1.566 116.807 115.700 -0.764 0.000 2.474 137 S HA -0.146 4.301 4.470 -0.039 0.000 0.235 137 S C 1.713 176.082 174.600 -0.386 0.000 0.997 137 S CA 1.295 58.902 58.200 -0.988 0.000 0.949 137 S CB -0.314 62.616 63.200 -0.450 0.000 0.766 137 S HN 0.855 nan 8.310 nan 0.000 0.517 138 T N -0.336 114.085 114.554 -0.222 0.000 3.129 138 T HA 0.197 4.524 4.350 -0.039 0.000 0.251 138 T C 0.796 175.502 174.700 0.011 0.000 1.117 138 T CA 0.240 62.301 62.100 -0.065 0.000 1.034 138 T CB -0.315 68.515 68.868 -0.063 0.000 0.968 138 T HN 0.422 nan 8.240 nan 0.000 0.526 139 S N 0.351 116.067 115.700 0.026 0.000 2.565 139 S HA 0.510 4.957 4.470 -0.039 0.000 0.276 139 S C 1.766 176.477 174.600 0.184 0.000 1.326 139 S CA -0.154 58.111 58.200 0.108 0.000 1.045 139 S CB 0.963 64.228 63.200 0.109 0.000 0.918 139 S HN 0.337 nan 8.310 nan 0.000 0.505 140 G N 2.762 111.655 108.800 0.155 0.000 2.418 140 G HA2 -0.073 3.863 3.960 -0.039 0.000 0.217 140 G HA3 -0.073 3.863 3.960 -0.039 0.000 0.217 140 G C 1.566 176.560 174.900 0.156 0.000 1.158 140 G CA 0.755 45.941 45.100 0.143 0.000 0.771 140 G HN 1.120 nan 8.290 nan 0.000 0.545 141 A N 0.152 123.077 122.820 0.176 0.000 1.969 141 A HA 0.107 4.403 4.320 -0.039 0.000 0.218 141 A C 2.128 179.814 177.584 0.171 0.000 1.169 141 A CA 1.399 53.529 52.037 0.155 0.000 0.635 141 A CB -0.480 18.621 19.000 0.169 0.000 0.810 141 A HN 0.405 nan 8.150 nan 0.000 0.445 142 F N 0.795 120.804 119.950 0.099 0.000 2.134 142 F HA -0.137 4.365 4.527 -0.041 0.000 0.299 142 F C 2.562 178.440 175.800 0.131 0.000 1.097 142 F CA 1.833 59.917 58.000 0.140 0.000 1.264 142 F CB -0.162 38.930 39.000 0.153 0.000 1.001 142 F HN 0.226 nan 8.300 nan 0.000 0.479 143 L N -0.134 121.256 121.223 0.278 0.000 2.046 143 L HA -0.165 4.151 4.340 -0.039 0.000 0.208 143 L C 2.317 179.207 176.870 0.034 0.000 1.077 143 L CA 2.382 57.316 54.840 0.158 0.000 0.747 143 L CB -1.600 40.556 42.059 0.161 0.000 0.896 143 L HN 0.236 nan 8.230 nan 0.000 0.432 144 E N -0.639 119.581 120.200 0.033 0.000 2.110 144 E HA -0.293 4.034 4.350 -0.039 0.000 0.193 144 E C 2.219 178.775 176.600 -0.073 0.000 0.988 144 E CA 1.598 57.995 56.400 -0.006 0.000 0.804 144 E CB -0.117 29.590 29.700 0.011 0.000 0.745 144 E HN 0.872 nan 8.360 nan 0.000 0.458 145 Q N 0.952 120.675 119.800 -0.128 0.000 2.084 145 Q HA -0.108 4.209 4.340 -0.039 0.000 0.202 145 Q C 2.145 177.941 176.000 -0.340 0.000 0.978 145 Q CA 1.277 56.924 55.803 -0.260 0.000 0.844 145 Q CB -0.192 28.353 28.738 -0.322 0.000 0.898 145 Q HN 0.087 nan 8.270 nan 0.000 0.426 146 V N -0.577 119.167 119.914 -0.284 0.000 2.358 146 V HA -0.219 3.878 4.120 -0.039 0.000 0.246 146 V C 2.258 178.285 176.094 -0.111 0.000 1.047 146 V CA 1.537 63.721 62.300 -0.194 0.000 1.035 146 V CB -0.551 31.224 31.823 -0.080 0.000 0.658 146 V HN 0.264 nan 8.190 nan 0.000 0.452 147 V N 0.466 120.342 119.914 -0.063 0.000 2.343 147 V HA -0.272 3.825 4.120 -0.039 0.000 0.247 147 V C 2.724 178.795 176.094 -0.038 0.000 1.051 147 V CA 2.074 64.368 62.300 -0.009 0.000 1.036 147 V CB -1.193 30.638 31.823 0.013 0.000 0.654 147 V HN 0.560 nan 8.190 nan 0.000 0.451 148 A N -0.400 122.370 122.820 -0.084 0.000 1.902 148 A HA -0.154 4.143 4.320 -0.039 0.000 0.217 148 A C 2.240 179.751 177.584 -0.122 0.000 1.181 148 A CA 1.761 53.742 52.037 -0.093 0.000 0.623 148 A CB -0.525 18.406 19.000 -0.115 0.000 0.818 148 A HN 0.496 nan 8.150 nan 0.000 0.443 149 L N -0.842 120.266 121.223 -0.191 0.000 2.046 149 L HA -0.164 4.153 4.340 -0.039 0.000 0.208 149 L C 2.955 179.767 176.870 -0.097 0.000 1.077 149 L CA 1.541 56.258 54.840 -0.205 0.000 0.747 149 L CB -0.394 41.462 42.059 -0.339 0.000 0.896 149 L HN 0.509 nan 8.230 nan 0.000 0.432 150 S N -0.179 115.494 115.700 -0.045 0.000 2.368 150 S HA -0.205 4.242 4.470 -0.039 0.000 0.225 150 S C 1.994 176.600 174.600 0.010 0.000 1.030 150 S CA 1.445 59.660 58.200 0.025 0.000 0.999 150 S CB 0.002 63.272 63.200 0.117 0.000 0.844 150 S HN 0.323 nan 8.310 nan 0.000 0.459 151 K N 0.000 120.397 120.400 -0.005 0.000 2.057 151 K HA 0.050 4.347 4.320 -0.039 0.000 0.206 151 K C 2.210 178.800 176.600 -0.017 0.000 1.050 151 K CA 1.539 57.821 56.287 -0.009 0.000 0.935 151 K CB -0.178 32.318 32.500 -0.006 0.000 0.715 151 K HN 0.431 nan 8.250 nan 0.000 0.439 152 M N -0.002 119.577 119.600 -0.034 0.000 2.357 152 M HA -0.021 4.435 4.480 -0.039 0.000 0.266 152 M C 1.349 177.630 176.300 -0.032 0.000 1.095 152 M CA 1.147 56.426 55.300 -0.035 0.000 1.156 152 M CB 0.453 33.021 32.600 -0.053 0.000 1.365 152 M HN -0.128 nan 8.290 nan 0.000 0.447 153 K N -0.147 120.229 120.400 -0.039 0.000 2.412 153 K HA 0.397 4.694 4.320 -0.039 0.000 0.202 153 K C 0.475 177.067 176.600 -0.012 0.000 1.102 153 K CA 0.580 56.849 56.287 -0.030 0.000 1.027 153 K CB 1.261 33.732 32.500 -0.049 0.000 0.931 153 K HN 0.364 nan 8.250 nan 0.000 0.557 154 G N 1.841 110.638 108.800 -0.005 0.000 2.662 154 G HA2 -0.198 3.739 3.960 -0.039 0.000 0.686 154 G HA3 -0.198 3.739 3.960 -0.039 0.000 0.686 154 G C -0.224 174.696 174.900 0.033 0.000 1.271 154 G CA -0.241 44.867 45.100 0.014 0.000 0.816 154 G HN -0.007 nan 8.290 nan 0.000 0.608 155 D N 0.508 120.943 120.400 0.059 0.000 2.144 155 D HA 0.051 4.667 4.640 -0.039 0.000 0.200 155 D C 2.825 179.168 176.300 0.073 0.000 0.978 155 D CA 2.714 56.772 54.000 0.098 0.000 0.833 155 D CB -0.089 40.794 40.800 0.137 0.000 0.961 155 D HN 0.903 nan 8.370 nan 0.000 0.470 156 K N 0.359 120.792 120.400 0.055 0.000 2.097 156 K HA -0.046 4.251 4.320 -0.039 0.000 0.205 156 K C 2.269 178.900 176.600 0.053 0.000 1.050 156 K CA 1.258 57.575 56.287 0.050 0.000 0.938 156 K CB -1.104 31.419 32.500 0.039 0.000 0.718 156 K HN 0.107 nan 8.250 nan 0.000 0.442 157 V N 0.882 120.823 119.914 0.044 0.000 2.358 157 V HA -0.176 3.921 4.120 -0.039 0.000 0.246 157 V C 2.931 179.069 176.094 0.074 0.000 1.047 157 V CA 1.817 64.145 62.300 0.047 0.000 1.035 157 V CB -0.674 31.157 31.823 0.014 0.000 0.658 157 V HN 0.673 nan 8.190 nan 0.000 0.452 158 A N -0.124 122.728 122.820 0.052 0.000 1.877 158 A HA -0.217 4.080 4.320 -0.039 0.000 0.216 158 A C 2.174 179.848 177.584 0.150 0.000 1.186 158 A CA 2.168 54.250 52.037 0.074 0.000 0.620 158 A CB -0.652 18.366 19.000 0.029 0.000 0.822 158 A HN 0.440 nan 8.150 nan 0.000 0.443 159 L N 0.523 121.804 121.223 0.097 0.000 2.046 159 L HA -0.177 4.140 4.340 -0.039 0.000 0.208 159 L C 2.018 178.942 176.870 0.090 0.000 1.077 159 L CA 2.573 57.462 54.840 0.081 0.000 0.747 159 L CB -0.897 41.193 42.059 0.053 0.000 0.896 159 L HN 0.527 nan 8.230 nan 0.000 0.432 160 N N -1.505 117.254 118.700 0.099 0.000 2.166 160 N HA -0.293 4.424 4.740 -0.039 0.000 0.186 160 N C 1.691 177.275 175.510 0.123 0.000 1.019 160 N CA 1.658 54.762 53.050 0.090 0.000 0.856 160 N CB -0.451 38.087 38.487 0.086 0.000 0.993 160 N HN 0.542 nan 8.380 nan 0.000 0.426 161 W N 0.812 122.093 121.300 -0.031 0.000 2.355 161 W HA 0.006 4.641 4.660 -0.042 0.000 0.309 161 W C 1.724 178.207 176.519 -0.059 0.000 1.206 161 W CA 1.163 58.480 57.345 -0.047 0.000 1.284 161 W CB -0.458 28.964 29.460 -0.063 0.000 1.145 161 W HN 0.074 nan 8.180 nan 0.000 0.502 162 L N 0.546 121.796 121.223 0.044 0.000 2.046 162 L HA -0.220 4.096 4.340 -0.039 0.000 0.208 162 L C 2.527 179.299 176.870 -0.162 0.000 1.077 162 L CA 1.648 56.417 54.840 -0.117 0.000 0.747 162 L CB -0.872 41.225 42.059 0.063 0.000 0.896 162 L HN -0.107 nan 8.230 nan 0.000 0.432 163 K N -0.081 120.276 120.400 -0.071 0.000 2.097 163 K HA -0.109 4.188 4.320 -0.039 0.000 0.206 163 K C 2.145 178.682 176.600 -0.105 0.000 1.049 163 K CA 1.218 57.467 56.287 -0.064 0.000 0.933 163 K CB -0.444 32.046 32.500 -0.017 0.000 0.717 163 K HN 0.403 nan 8.250 nan 0.000 0.442 164 G N 1.342 110.065 108.800 -0.129 0.000 2.422 164 G HA2 -0.219 3.718 3.960 -0.039 0.000 0.218 164 G HA3 -0.219 3.718 3.960 -0.039 0.000 0.218 164 G C 1.462 176.214 174.900 -0.246 0.000 1.146 164 G CA 0.550 45.564 45.100 -0.144 0.000 0.769 164 G HN 0.100 nan 8.290 nan 0.000 0.547 165 L N -0.173 120.774 121.223 -0.460 0.000 2.109 165 L HA 0.033 4.349 4.340 -0.039 0.000 0.207 165 L C 2.732 179.341 176.870 -0.436 0.000 1.086 165 L CA 1.204 55.645 54.840 -0.665 0.000 0.760 165 L CB -0.272 41.036 42.059 -1.251 0.000 0.910 165 L HN 0.153 nan 8.230 nan 0.000 0.437 166 K N 0.907 121.143 120.400 -0.274 0.000 2.044 166 K HA -0.263 4.034 4.320 -0.039 0.000 0.210 166 K C 1.998 178.572 176.600 -0.044 0.000 1.049 166 K CA 1.827 58.064 56.287 -0.083 0.000 0.927 166 K CB -0.160 32.306 32.500 -0.058 0.000 0.713 166 K HN 0.263 nan 8.250 nan 0.000 0.443 167 E N -0.883 119.280 120.200 -0.062 0.000 2.107 167 E HA -0.110 4.216 4.350 -0.039 0.000 0.191 167 E C 1.039 177.634 176.600 -0.009 0.000 0.982 167 E CA 1.121 57.504 56.400 -0.028 0.000 0.809 167 E CB 0.132 29.816 29.700 -0.027 0.000 0.756 167 E HN 0.364 nan 8.360 nan 0.000 0.459 168 N N -0.669 118.020 118.700 -0.019 0.000 2.332 168 N HA 0.072 4.788 4.740 -0.039 0.000 0.190 168 N C 0.396 175.950 175.510 0.072 0.000 1.117 168 N CA 0.409 53.478 53.050 0.031 0.000 0.883 168 N CB 1.073 39.590 38.487 0.051 0.000 1.089 168 N HN -0.000 nan 8.380 nan 0.000 0.480 169 G N 0.681 109.515 108.800 0.056 0.000 2.504 169 G HA2 0.387 4.323 3.960 -0.039 0.000 0.288 169 G HA3 0.387 4.323 3.960 -0.039 0.000 0.288 169 G C -0.400 174.658 174.900 0.263 0.000 1.182 169 G CA -0.307 44.922 45.100 0.215 0.000 0.894 169 G HN -0.055 nan 8.290 nan 0.000 0.521 170 K N 0.319 120.833 120.400 0.190 0.000 2.265 170 K HA 0.284 4.581 4.320 -0.039 0.000 0.267 170 K C -0.896 175.395 176.600 -0.514 0.000 0.994 170 K CA -0.657 55.553 56.287 -0.128 0.000 0.860 170 K CB 2.001 34.440 32.500 -0.102 0.000 1.099 170 K HN 0.255 nan 8.250 nan 0.000 0.448 171 L N 4.301 125.084 121.223 -0.733 0.000 2.331 171 L HA 0.277 4.594 4.340 -0.039 0.000 0.278 171 L C -1.368 174.929 176.870 -0.955 0.000 1.106 171 L CA 0.218 54.446 54.840 -1.019 0.000 0.824 171 L CB 0.040 41.683 42.059 -0.694 0.000 1.142 171 L HN 0.410 nan 8.230 nan 0.000 0.443 172 Y N 3.145 123.172 120.300 -0.455 0.000 2.524 172 Y HA 0.581 5.106 4.550 -0.041 0.000 0.344 172 Y C 0.944 176.686 175.900 -0.263 0.000 1.012 172 Y CA -0.274 57.656 58.100 -0.282 0.000 1.068 172 Y CB 1.891 40.217 38.460 -0.224 0.000 1.249 172 Y HN 0.670 nan 8.280 nan 0.000 0.468 173 A N 1.729 124.535 122.820 -0.023 0.000 1.968 173 A HA 0.082 4.378 4.320 -0.039 0.000 0.217 173 A C 0.325 177.871 177.584 -0.064 0.000 1.169 173 A CA 1.141 53.138 52.037 -0.066 0.000 0.638 173 A CB -0.139 18.837 19.000 -0.040 0.000 0.812 173 A HN 0.707 nan 8.150 nan 0.000 0.446 174 K N -2.000 118.366 120.400 -0.058 0.000 2.512 174 K HA 0.324 4.621 4.320 -0.039 0.000 0.263 174 K C -0.286 176.205 176.600 -0.182 0.000 0.966 174 K CA -0.790 55.441 56.287 -0.093 0.000 0.851 174 K CB 0.983 33.445 32.500 -0.064 0.000 1.395 174 K HN -0.065 nan 8.250 nan 0.000 0.440 175 N N 0.767 119.281 118.700 -0.310 0.000 2.120 175 N HA -0.172 4.545 4.740 -0.039 0.000 0.188 175 N C 1.586 176.749 175.510 -0.578 0.000 1.024 175 N CA 2.056 54.766 53.050 -0.567 0.000 0.852 175 N CB -0.271 37.551 38.487 -1.109 0.000 1.003 175 N HN 0.658 nan 8.380 nan 0.000 0.424 176 S N 0.522 115.939 115.700 -0.472 0.000 2.383 176 S HA -0.089 4.358 4.470 -0.039 0.000 0.229 176 S C 2.218 176.710 174.600 -0.179 0.000 1.030 176 S CA 1.238 59.308 58.200 -0.215 0.000 1.002 176 S CB -0.794 62.389 63.200 -0.029 0.000 0.829 176 S HN 0.059 nan 8.310 nan 0.000 0.467 177 V N 2.429 122.237 119.914 -0.176 0.000 2.453 177 V HA -0.016 4.080 4.120 -0.039 0.000 0.247 177 V C 3.119 178.993 176.094 -0.367 0.000 1.048 177 V CA 1.415 63.611 62.300 -0.173 0.000 1.049 177 V CB -1.469 30.313 31.823 -0.069 0.000 0.672 177 V HN 0.664 nan 8.190 nan 0.000 0.457 178 A N 0.012 122.573 122.820 -0.431 0.000 1.933 178 A HA -0.187 4.110 4.320 -0.039 0.000 0.218 178 A C 2.150 179.471 177.584 -0.439 0.000 1.175 178 A CA 2.009 53.656 52.037 -0.651 0.000 0.628 178 A CB -0.520 18.261 19.000 -0.365 0.000 0.814 178 A HN 0.448 nan 8.150 nan 0.000 0.444 179 L N -0.135 120.917 121.223 -0.284 0.000 2.056 179 L HA -0.156 4.160 4.340 -0.039 0.000 0.207 179 L C 2.389 179.173 176.870 -0.144 0.000 1.078 179 L CA 2.224 56.967 54.840 -0.162 0.000 0.749 179 L CB -0.864 41.140 42.059 -0.092 0.000 0.901 179 L HN 0.505 nan 8.230 nan 0.000 0.433 180 Q N -0.534 119.167 119.800 -0.164 0.000 2.096 180 Q HA -0.186 4.130 4.340 -0.039 0.000 0.204 180 Q C 2.265 178.179 176.000 -0.143 0.000 0.982 180 Q CA 1.773 57.501 55.803 -0.126 0.000 0.850 180 Q CB -0.417 28.255 28.738 -0.110 0.000 0.901 180 Q HN 0.689 nan 8.270 nan 0.000 0.422 181 A N 0.243 122.909 122.820 -0.256 0.000 1.933 181 A HA -0.144 4.152 4.320 -0.039 0.000 0.218 181 A C 2.307 179.813 177.584 -0.131 0.000 1.175 181 A CA 1.364 53.257 52.037 -0.240 0.000 0.628 181 A CB -0.594 18.058 19.000 -0.580 0.000 0.814 181 A HN 0.218 nan 8.150 nan 0.000 0.444 182 V N -0.006 119.826 119.914 -0.137 0.000 2.307 182 V HA -0.169 3.927 4.120 -0.039 0.000 0.245 182 V C 2.515 178.601 176.094 -0.014 0.000 1.045 182 V CA 1.939 64.212 62.300 -0.045 0.000 1.024 182 V CB -0.674 31.127 31.823 -0.037 0.000 0.651 182 V HN 0.482 nan 8.190 nan 0.000 0.449 183 E N 0.592 120.775 120.200 -0.028 0.000 2.153 183 E HA -0.165 4.162 4.350 -0.039 0.000 0.194 183 E C 1.816 178.412 176.600 -0.006 0.000 0.988 183 E CA 0.948 57.341 56.400 -0.012 0.000 0.811 183 E CB -0.341 29.343 29.700 -0.027 0.000 0.746 183 E HN 0.560 nan 8.360 nan 0.000 0.466 184 N N -0.618 118.072 118.700 -0.016 0.000 2.412 184 N HA 0.016 4.732 4.740 -0.039 0.000 0.184 184 N C 1.024 176.540 175.510 0.011 0.000 1.101 184 N CA 0.908 53.955 53.050 -0.005 0.000 0.881 184 N CB 0.829 39.308 38.487 -0.013 0.000 0.969 184 N HN 0.253 nan 8.380 nan 0.000 0.459 185 G N 0.740 109.551 108.800 0.019 0.000 2.141 185 G HA2 -0.300 3.636 3.960 -0.039 0.000 0.242 185 G HA3 -0.300 3.636 3.960 -0.039 0.000 0.242 185 G C 0.810 175.735 174.900 0.042 0.000 0.982 185 G CA 0.441 45.562 45.100 0.034 0.000 0.662 185 G HN 0.425 nan 8.290 nan 0.000 0.527 186 E N -1.193 119.032 120.200 0.041 0.000 2.112 186 E HA 0.299 4.626 4.350 -0.039 0.000 0.190 186 E C 0.835 177.497 176.600 0.103 0.000 0.979 186 E CA 1.173 57.615 56.400 0.070 0.000 0.814 186 E CB 0.606 30.355 29.700 0.083 0.000 0.762 186 E HN 0.479 nan 8.360 nan 0.000 0.460 187 V N 1.069 121.041 119.914 0.096 0.000 2.808 187 V HA 0.159 4.255 4.120 -0.039 0.000 0.308 187 V C -2.194 173.972 176.094 0.120 0.000 1.099 187 V CA -1.776 60.604 62.300 0.134 0.000 0.920 187 V CB 2.373 34.317 31.823 0.201 0.000 1.014 187 V HN -0.088 nan 8.190 nan 0.000 0.425 188 P HA 0.232 nan 4.420 nan 0.000 0.231 188 P C 0.006 177.448 177.300 0.236 0.000 1.168 188 P CA 0.730 63.942 63.100 0.187 0.000 0.779 188 P CB 0.596 32.414 31.700 0.195 0.000 0.844 189 A N -1.003 121.954 122.820 0.229 0.000 2.609 189 A HA 0.770 5.066 4.320 -0.039 0.000 0.291 189 A C -1.603 176.018 177.584 0.062 0.000 1.096 189 A CA -0.216 51.917 52.037 0.162 0.000 0.684 189 A CB 1.527 20.643 19.000 0.192 0.000 1.282 189 A HN 0.146 nan 8.150 nan 0.000 0.412 190 A N 0.143 122.941 122.820 -0.037 0.000 2.606 190 A HA 0.698 4.994 4.320 -0.039 0.000 0.293 190 A C -1.518 175.991 177.584 -0.125 0.000 1.082 190 A CA -0.513 51.491 52.037 -0.055 0.000 0.685 190 A CB 0.813 19.770 19.000 -0.071 0.000 1.284 190 A HN 1.045 nan 8.150 nan 0.000 0.408 191 L N 2.701 123.885 121.223 -0.066 0.000 2.261 191 L HA 0.629 4.945 4.340 -0.039 0.000 0.289 191 L C 0.068 176.929 176.870 -0.015 0.000 1.059 191 L CA -0.152 54.658 54.840 -0.049 0.000 0.816 191 L CB 0.030 42.135 42.059 0.077 0.000 1.191 191 L HN 0.776 nan 8.230 nan 0.000 0.431 192 I N -0.469 120.056 120.570 -0.075 0.000 3.567 192 I HA 0.628 4.774 4.170 -0.039 0.000 0.302 192 I C -0.882 175.198 176.117 -0.061 0.000 1.158 192 I CA -1.168 60.075 61.300 -0.096 0.000 1.027 192 I CB 1.955 39.844 38.000 -0.185 0.000 1.363 192 I HN 0.279 nan 8.210 nan 0.000 0.480 193 N N 2.257 120.930 118.700 -0.046 0.000 2.472 193 N HA 0.235 4.952 4.740 -0.039 0.000 0.289 193 N C 0.492 175.954 175.510 -0.080 0.000 1.156 193 N CA -0.538 52.473 53.050 -0.065 0.000 0.940 193 N CB 1.017 39.383 38.487 -0.201 0.000 1.200 193 N HN 0.785 nan 8.380 nan 0.000 0.511 194 N N 1.194 119.915 118.700 0.036 0.000 2.188 194 N HA -0.219 4.498 4.740 -0.039 0.000 0.184 194 N C 1.407 177.090 175.510 0.288 0.000 1.018 194 N CA 1.622 54.831 53.050 0.265 0.000 0.858 194 N CB -0.538 38.309 38.487 0.600 0.000 0.989 194 N HN 0.708 nan 8.380 nan 0.000 0.426 195 Y N -0.411 119.980 120.300 0.152 0.000 2.274 195 Y HA -0.021 4.507 4.550 -0.037 0.000 0.290 195 Y C 2.054 177.915 175.900 -0.066 0.000 1.145 195 Y CA 0.523 58.585 58.100 -0.063 0.000 1.203 195 Y CB -1.249 37.017 38.460 -0.324 0.000 0.984 195 Y HN -0.136 nan 8.280 nan 0.000 0.533 196 Y N -1.019 119.202 120.300 -0.130 0.000 2.128 196 Y HA -0.270 4.257 4.550 -0.039 0.000 0.284 196 Y C 2.464 178.386 175.900 0.035 0.000 1.154 196 Y CA 1.581 59.658 58.100 -0.039 0.000 1.149 196 Y CB -1.056 37.329 38.460 -0.124 0.000 0.976 196 Y HN 0.323 nan 8.280 nan 0.000 0.505 197 W N -0.767 120.560 121.300 0.044 0.000 2.409 197 W HA -0.215 4.423 4.660 -0.036 0.000 0.299 197 W C 1.810 178.288 176.519 -0.069 0.000 1.203 197 W CA 1.432 58.734 57.345 -0.072 0.000 1.298 197 W CB -0.693 28.645 29.460 -0.204 0.000 1.127 197 W HN 0.063 nan 8.180 nan 0.000 0.528 198 Y N 0.746 121.242 120.300 0.326 0.000 2.274 198 Y HA -0.224 4.304 4.550 -0.037 0.000 0.290 198 Y C 2.209 178.172 175.900 0.104 0.000 1.145 198 Y CA 2.140 60.368 58.100 0.213 0.000 1.203 198 Y CB -1.081 37.525 38.460 0.242 0.000 0.984 198 Y HN -0.002 nan 8.280 nan 0.000 0.533 199 N N -0.366 118.445 118.700 0.184 0.000 2.142 199 N HA -0.161 4.555 4.740 -0.039 0.000 0.186 199 N C 1.694 177.228 175.510 0.040 0.000 1.023 199 N CA 0.951 54.114 53.050 0.188 0.000 0.852 199 N CB -0.394 38.149 38.487 0.093 0.000 0.998 199 N HN 0.188 nan 8.380 nan 0.000 0.424 200 L N 0.581 121.740 121.223 -0.107 0.000 2.046 200 L HA 0.001 4.318 4.340 -0.039 0.000 0.208 200 L C 1.945 178.619 176.870 -0.325 0.000 1.077 200 L CA 1.555 56.268 54.840 -0.212 0.000 0.747 200 L CB -0.816 41.074 42.059 -0.280 0.000 0.896 200 L HN 0.150 nan 8.230 nan 0.000 0.432 201 A N -0.370 122.113 122.820 -0.562 0.000 1.930 201 A HA -0.148 4.148 4.320 -0.039 0.000 0.217 201 A C 2.548 179.992 177.584 -0.234 0.000 1.175 201 A CA 2.301 53.990 52.037 -0.581 0.000 0.627 201 A CB -0.942 17.432 19.000 -1.042 0.000 0.815 201 A HN 0.447 nan 8.150 nan 0.000 0.443 202 K N 0.543 120.887 120.400 -0.092 0.000 2.097 202 K HA -0.151 4.146 4.320 -0.039 0.000 0.206 202 K C 1.799 178.354 176.600 -0.076 0.000 1.049 202 K CA 2.007 58.261 56.287 -0.054 0.000 0.933 202 K CB -0.794 31.685 32.500 -0.034 0.000 0.717 202 K HN 0.891 nan 8.250 nan 0.000 0.442 203 E N -0.170 119.991 120.200 -0.065 0.000 2.112 203 E HA -0.111 4.216 4.350 -0.039 0.000 0.190 203 E C 1.752 178.310 176.600 -0.070 0.000 0.979 203 E CA 0.897 57.264 56.400 -0.056 0.000 0.814 203 E CB 0.269 29.950 29.700 -0.031 0.000 0.762 203 E HN 0.299 nan 8.360 nan 0.000 0.460 204 K N 0.135 120.475 120.400 -0.101 0.000 2.348 204 K HA 0.236 4.532 4.320 -0.039 0.000 0.194 204 K C 0.395 176.943 176.600 -0.087 0.000 1.052 204 K CA 0.772 57.003 56.287 -0.093 0.000 1.004 204 K CB 1.005 33.436 32.500 -0.114 0.000 0.873 204 K HN 0.271 nan 8.250 nan 0.000 0.523 205 G N 1.213 109.950 108.800 -0.104 0.000 3.172 205 G HA2 -0.213 3.723 3.960 -0.039 0.000 0.686 205 G HA3 -0.213 3.723 3.960 -0.039 0.000 0.686 205 G C 0.456 175.295 174.900 -0.102 0.000 1.009 205 G CA -0.048 45.003 45.100 -0.082 0.000 0.787 205 G HN -0.026 nan 8.290 nan 0.000 0.559 206 V N 1.987 121.847 119.914 -0.089 0.000 2.469 206 V HA -0.171 3.925 4.120 -0.039 0.000 0.251 206 V C 2.513 178.593 176.094 -0.025 0.000 1.064 206 V CA 3.277 65.534 62.300 -0.072 0.000 1.066 206 V CB -0.269 31.584 31.823 0.049 0.000 0.667 206 V HN 0.882 nan 8.190 nan 0.000 0.461 207 E N 0.514 120.711 120.200 -0.004 0.000 2.268 207 E HA -0.122 4.204 4.350 -0.039 0.000 0.195 207 E C 1.659 178.267 176.600 0.013 0.000 0.995 207 E CA 1.270 57.682 56.400 0.020 0.000 0.836 207 E CB -0.424 29.293 29.700 0.028 0.000 0.763 207 E HN 0.630 nan 8.360 nan 0.000 0.491 208 N N 0.261 118.952 118.700 -0.016 0.000 2.336 208 N HA 0.080 4.797 4.740 -0.039 0.000 0.189 208 N C -0.278 175.214 175.510 -0.031 0.000 1.113 208 N CA 0.238 53.277 53.050 -0.019 0.000 0.858 208 N CB 0.582 39.051 38.487 -0.031 0.000 0.970 208 N HN 0.192 nan 8.380 nan 0.000 0.471 209 L N 0.796 121.991 121.223 -0.047 0.000 2.309 209 L HA 0.292 4.609 4.340 -0.039 0.000 0.282 209 L C 1.387 178.248 176.870 -0.015 0.000 1.036 209 L CA -0.520 54.290 54.840 -0.049 0.000 0.806 209 L CB 1.868 43.869 42.059 -0.097 0.000 1.220 209 L HN -0.209 nan 8.230 nan 0.000 0.429 210 K N 0.701 121.113 120.400 0.019 0.000 2.155 210 K HA -0.028 4.268 4.320 -0.039 0.000 0.203 210 K C 0.833 177.431 176.600 -0.002 0.000 1.052 210 K CA 0.627 56.960 56.287 0.077 0.000 0.948 210 K CB 0.089 32.639 32.500 0.082 0.000 0.728 210 K HN 0.711 nan 8.250 nan 0.000 0.448 211 S N 0.817 116.514 115.700 -0.006 0.000 2.610 211 S HA 0.427 4.873 4.470 -0.039 0.000 0.273 211 S C 0.002 174.534 174.600 -0.114 0.000 1.274 211 S CA -0.974 57.195 58.200 -0.051 0.000 1.023 211 S CB 1.739 64.999 63.200 0.100 0.000 0.962 211 S HN -0.010 nan 8.310 nan 0.000 0.523 212 R N 0.392 120.531 120.500 -0.600 0.000 2.869 212 R HA 0.585 4.902 4.340 -0.039 0.000 0.263 212 R C -1.062 174.657 176.300 -0.968 0.000 1.066 212 R CA -0.851 54.767 56.100 -0.803 0.000 0.960 212 R CB 1.001 30.857 30.300 -0.740 0.000 1.221 212 R HN 0.702 nan 8.270 nan 0.000 0.474 213 L N 0.946 121.662 121.223 -0.846 0.000 2.334 213 L HA 0.492 4.808 4.340 -0.039 0.000 0.276 213 L C -0.931 175.918 176.870 -0.035 0.000 1.014 213 L CA -0.956 53.537 54.840 -0.577 0.000 0.815 213 L CB 1.462 43.031 42.059 -0.817 0.000 1.268 213 L HN 0.515 nan 8.230 nan 0.000 0.428 214 Y N 2.388 122.602 120.300 -0.144 0.000 2.331 214 Y HA 0.502 5.037 4.550 -0.025 0.000 0.334 214 Y C -1.235 174.525 175.900 -0.234 0.000 0.960 214 Y CA -0.669 57.413 58.100 -0.029 0.000 1.130 214 Y CB 1.200 39.660 38.460 0.000 0.000 1.164 214 Y HN 0.286 nan 8.280 nan 0.000 0.458 215 F N 6.120 125.707 119.950 -0.605 0.000 2.415 215 F HA 0.266 4.769 4.527 -0.040 0.000 0.348 215 F C 1.068 176.413 175.800 -0.759 0.000 1.119 215 F CA -0.655 57.050 58.000 -0.493 0.000 1.069 215 F CB 1.526 40.353 39.000 -0.288 0.000 1.124 215 F HN 0.483 nan 8.300 nan 0.000 0.472 216 V N 1.285 120.998 119.914 -0.335 0.000 2.548 216 V HA 0.018 4.114 4.120 -0.039 0.000 0.249 216 V C 1.226 177.135 176.094 -0.310 0.000 1.055 216 V CA 0.553 62.706 62.300 -0.244 0.000 1.065 216 V CB -0.995 30.784 31.823 -0.072 0.000 0.681 216 V HN 0.947 nan 8.190 nan 0.000 0.462 217 R N -0.134 120.196 120.500 -0.282 0.000 3.819 217 R HA -0.310 4.006 4.340 -0.039 0.000 0.488 217 R C 0.723 176.706 176.300 -0.530 0.000 0.241 217 R CA 1.191 57.129 56.100 -0.270 0.000 1.530 217 R CB -1.675 28.551 30.300 -0.122 0.000 1.019 217 R HN 1.132 nan 8.270 nan 0.000 0.557 218 H N 0.211 119.247 119.070 -0.056 0.000 2.580 218 H HA -0.232 4.299 4.556 -0.041 0.000 0.316 218 H C -0.090 175.214 175.328 -0.039 0.000 1.073 218 H CA 1.439 57.462 56.048 -0.042 0.000 1.135 218 H CB -2.112 27.637 29.762 -0.022 0.000 1.437 218 H HN 0.557 nan 8.280 nan 0.000 0.404 219 Q N -2.392 117.340 119.800 -0.113 0.000 2.468 219 Q HA -0.294 4.023 4.340 -0.039 0.000 0.256 219 Q C 0.029 175.972 176.000 -0.095 0.000 0.984 219 Q CA 1.323 57.077 55.803 -0.082 0.000 1.110 219 Q CB -1.338 27.389 28.738 -0.019 0.000 1.527 219 Q HN 0.896 nan 8.270 nan 0.000 0.535 220 D N 0.080 120.350 120.400 -0.215 0.000 2.423 220 D HA 0.023 4.639 4.640 -0.039 0.000 0.238 220 D C -1.245 174.966 176.300 -0.148 0.000 1.142 220 D CA -1.213 52.683 54.000 -0.173 0.000 0.884 220 D CB 0.854 41.481 40.800 -0.288 0.000 1.199 220 D HN -0.156 nan 8.370 nan 0.000 0.438 221 P HA -0.063 nan 4.420 nan 0.000 0.217 221 P C 1.052 178.235 177.300 -0.195 0.000 1.148 221 P CA 1.272 64.265 63.100 -0.178 0.000 0.828 221 P CB 0.084 31.640 31.700 -0.241 0.000 0.783 222 G N -0.691 108.000 108.800 -0.182 0.000 2.848 222 G HA2 0.014 3.951 3.960 -0.039 0.000 0.208 222 G HA3 0.014 3.951 3.960 -0.039 0.000 0.208 222 G C 1.238 176.065 174.900 -0.122 0.000 1.152 222 G CA 0.513 45.524 45.100 -0.148 0.000 0.789 222 G HN 0.343 nan 8.290 nan 0.000 0.531 223 A N 0.002 122.741 122.820 -0.136 0.000 2.337 223 A HA 0.469 4.765 4.320 -0.039 0.000 0.227 223 A C 0.842 178.372 177.584 -0.091 0.000 1.259 223 A CA -0.506 51.463 52.037 -0.114 0.000 0.870 223 A CB -0.136 18.765 19.000 -0.165 0.000 0.927 223 A HN 0.328 nan 8.150 nan 0.000 0.497 224 L N 1.108 122.277 121.223 -0.090 0.000 2.601 224 L HA 0.134 4.450 4.340 -0.039 0.000 0.277 224 L C -0.321 176.505 176.870 -0.073 0.000 1.219 224 L CA 0.842 55.639 54.840 -0.072 0.000 0.915 224 L CB 0.374 42.384 42.059 -0.082 0.000 1.160 224 L HN 0.074 nan 8.230 nan 0.000 0.494 225 V N 5.153 125.006 119.914 -0.102 0.000 2.459 225 V HA 0.484 4.581 4.120 -0.039 0.000 0.295 225 V C 0.154 176.012 176.094 -0.392 0.000 1.029 225 V CA -0.534 61.619 62.300 -0.245 0.000 0.874 225 V CB 1.744 33.380 31.823 -0.311 0.000 0.985 225 V HN 0.895 nan 8.190 nan 0.000 0.438 226 S N 3.801 119.289 115.700 -0.354 0.000 2.489 226 S HA 0.707 5.153 4.470 -0.039 0.000 0.291 226 S C -1.104 173.242 174.600 -0.424 0.000 1.151 226 S CA -0.375 57.658 58.200 -0.278 0.000 1.082 226 S CB 0.783 63.927 63.200 -0.093 0.000 1.019 226 S HN 0.528 nan 8.310 nan 0.000 0.492 227 Y N 0.845 121.125 120.300 -0.033 0.000 2.377 227 Y HA 0.451 4.978 4.550 -0.039 0.000 0.339 227 Y C 0.770 176.590 175.900 -0.135 0.000 1.011 227 Y CA -0.653 57.413 58.100 -0.057 0.000 1.093 227 Y CB 1.321 39.768 38.460 -0.022 0.000 1.201 227 Y HN 0.476 nan 8.280 nan 0.000 0.455 228 S N 1.181 116.873 115.700 -0.013 0.000 2.616 228 S HA 0.851 5.297 4.470 -0.039 0.000 0.277 228 S C 0.270 174.823 174.600 -0.078 0.000 1.234 228 S CA -0.254 57.853 58.200 -0.155 0.000 1.028 228 S CB 1.477 64.537 63.200 -0.232 0.000 0.988 228 S HN 0.979 nan 8.310 nan 0.000 0.522 229 G N -0.142 108.581 108.800 -0.130 0.000 2.570 229 G HA2 0.735 4.672 3.960 -0.039 0.000 0.310 229 G HA3 0.735 4.672 3.960 -0.039 0.000 0.310 229 G C -1.930 173.096 174.900 0.210 0.000 1.266 229 G CA -0.069 45.099 45.100 0.114 0.000 0.825 229 G HN 0.997 nan 8.290 nan 0.000 0.483 230 A N -1.659 121.376 122.820 0.359 0.000 2.587 230 A HA 1.057 5.354 4.320 -0.039 0.000 0.293 230 A C -0.590 176.986 177.584 -0.013 0.000 1.087 230 A CA 0.206 52.431 52.037 0.312 0.000 0.692 230 A CB 1.474 20.648 19.000 0.289 0.000 1.291 230 A HN 2.460 nan 8.150 nan 0.000 0.407 231 A N 0.184 123.002 122.820 -0.003 0.000 2.572 231 A HA 0.707 5.004 4.320 -0.039 0.000 0.295 231 A C -1.171 176.461 177.584 0.080 0.000 1.072 231 A CA -0.452 51.520 52.037 -0.108 0.000 0.691 231 A CB 1.222 19.997 19.000 -0.375 0.000 1.291 231 A HN 1.489 nan 8.150 nan 0.000 0.404 232 V N 2.918 122.858 119.914 0.044 0.000 2.465 232 V HA 0.280 4.376 4.120 -0.039 0.000 0.279 232 V C -0.069 176.051 176.094 0.042 0.000 1.045 232 V CA -0.709 61.626 62.300 0.057 0.000 0.938 232 V CB 1.222 33.068 31.823 0.039 0.000 0.986 232 V HN 0.700 nan 8.190 nan 0.000 0.467 233 L N 4.602 125.843 121.223 0.031 0.000 2.410 233 L HA 0.220 4.537 4.340 -0.039 0.000 0.273 233 L C 1.566 178.436 176.870 -0.001 0.000 1.152 233 L CA 0.535 55.378 54.840 0.005 0.000 0.855 233 L CB 0.187 42.218 42.059 -0.047 0.000 1.129 233 L HN 0.772 nan 8.230 nan 0.000 0.463 234 K N 3.089 123.491 120.400 0.003 0.000 2.152 234 K HA -0.150 4.147 4.320 -0.039 0.000 0.206 234 K C 1.539 178.136 176.600 -0.006 0.000 1.048 234 K CA 1.551 57.839 56.287 0.002 0.000 0.933 234 K CB 0.320 32.824 32.500 0.007 0.000 0.721 234 K HN 0.780 nan 8.250 nan 0.000 0.447 235 A N 0.697 123.509 122.820 -0.015 0.000 2.206 235 A HA -0.005 4.291 4.320 -0.039 0.000 0.211 235 A C 0.946 178.516 177.584 -0.024 0.000 1.158 235 A CA 0.407 52.432 52.037 -0.020 0.000 0.761 235 A CB -0.200 18.783 19.000 -0.028 0.000 0.801 235 A HN 0.312 nan 8.150 nan 0.000 0.473 236 S N -0.151 115.534 115.700 -0.025 0.000 2.537 236 S HA 0.371 4.817 4.470 -0.039 0.000 0.286 236 S C 0.994 175.587 174.600 -0.012 0.000 1.299 236 S CA 0.579 58.764 58.200 -0.025 0.000 1.067 236 S CB 0.685 63.873 63.200 -0.019 0.000 0.864 236 S HN 0.629 nan 8.310 nan 0.000 0.494 237 K N 3.274 123.667 120.400 -0.012 0.000 2.469 237 K HA 0.224 4.521 4.320 -0.039 0.000 0.201 237 K C 0.404 177.004 176.600 0.000 0.000 1.028 237 K CA 0.152 56.436 56.287 -0.005 0.000 1.170 237 K CB -0.512 31.985 32.500 -0.005 0.000 0.874 237 K HN 0.717 nan 8.250 nan 0.000 0.507 238 N N 0.850 119.551 118.700 0.002 0.000 2.646 238 N HA 0.044 4.761 4.740 -0.039 0.000 0.303 238 N C 0.586 176.108 175.510 0.020 0.000 1.921 238 N CA -0.242 52.814 53.050 0.011 0.000 0.872 238 N CB 0.655 39.147 38.487 0.008 0.000 1.327 238 N HN 0.203 nan 8.380 nan 0.000 0.492 239 Q N 0.047 119.858 119.800 0.019 0.000 2.096 239 Q HA -0.098 4.219 4.340 -0.039 0.000 0.204 239 Q C 1.580 177.604 176.000 0.040 0.000 0.982 239 Q CA 1.670 57.488 55.803 0.025 0.000 0.850 239 Q CB -0.187 28.562 28.738 0.018 0.000 0.901 239 Q HN 0.583 nan 8.270 nan 0.000 0.422 240 A N 1.255 124.100 122.820 0.041 0.000 1.877 240 A HA -0.192 4.105 4.320 -0.039 0.000 0.216 240 A C 1.956 179.592 177.584 0.085 0.000 1.186 240 A CA 1.468 53.537 52.037 0.053 0.000 0.620 240 A CB -0.374 18.652 19.000 0.042 0.000 0.822 240 A HN 0.378 nan 8.150 nan 0.000 0.443 241 E N -0.402 119.852 120.200 0.090 0.000 2.216 241 E HA 0.012 4.339 4.350 -0.039 0.000 0.192 241 E C 2.257 178.950 176.600 0.156 0.000 0.988 241 E CA 0.641 57.129 56.400 0.145 0.000 0.834 241 E CB -0.205 29.567 29.700 0.121 0.000 0.772 241 E HN 0.609 nan 8.360 nan 0.000 0.479 242 A N 1.473 124.350 122.820 0.094 0.000 1.898 242 A HA -0.194 4.103 4.320 -0.039 0.000 0.216 242 A C 2.143 179.802 177.584 0.125 0.000 1.181 242 A CA 1.061 53.152 52.037 0.090 0.000 0.620 242 A CB -0.218 18.814 19.000 0.053 0.000 0.819 242 A HN 0.086 nan 8.150 nan 0.000 0.442 243 Q N -0.355 119.504 119.800 0.100 0.000 2.119 243 Q HA -0.161 4.156 4.340 -0.039 0.000 0.201 243 Q C 2.052 178.124 176.000 0.119 0.000 0.972 243 Q CA 1.634 57.489 55.803 0.086 0.000 0.847 243 Q CB -0.333 28.442 28.738 0.061 0.000 0.903 243 Q HN 0.774 nan 8.270 nan 0.000 0.433 244 K N 0.082 120.586 120.400 0.172 0.000 2.103 244 K HA -0.169 4.128 4.320 -0.039 0.000 0.207 244 K C 1.951 178.750 176.600 0.331 0.000 1.048 244 K CA 0.980 57.424 56.287 0.261 0.000 0.930 244 K CB -0.178 32.512 32.500 0.316 0.000 0.716 244 K HN 0.047 nan 8.250 nan 0.000 0.444 245 F N 0.901 120.832 119.950 -0.030 0.000 2.102 245 F HA -0.175 4.328 4.527 -0.039 0.000 0.298 245 F C 1.794 177.518 175.800 -0.126 0.000 1.105 245 F CA 1.168 58.873 58.000 -0.492 0.000 1.239 245 F CB -0.392 38.176 39.000 -0.721 0.000 0.991 245 F HN -0.210 nan 8.300 nan 0.000 0.474 246 V N 0.493 120.358 119.914 -0.082 0.000 2.358 246 V HA -0.280 3.816 4.120 -0.039 0.000 0.246 246 V C 2.098 178.140 176.094 -0.087 0.000 1.047 246 V CA 2.112 64.338 62.300 -0.124 0.000 1.035 246 V CB -0.774 31.049 31.823 -0.001 0.000 0.658 246 V HN 0.244 nan 8.190 nan 0.000 0.452 247 D N -0.238 120.166 120.400 0.006 0.000 2.133 247 D HA -0.216 4.401 4.640 -0.039 0.000 0.195 247 D C 1.858 178.185 176.300 0.045 0.000 0.997 247 D CA 1.453 55.473 54.000 0.034 0.000 0.840 247 D CB -0.373 40.478 40.800 0.086 0.000 0.947 247 D HN 0.486 nan 8.370 nan 0.000 0.452 248 F N 1.165 121.086 119.950 -0.048 0.000 2.146 248 F HA -0.078 4.426 4.527 -0.039 0.000 0.298 248 F C 2.052 177.776 175.800 -0.127 0.000 1.096 248 F CA 0.980 58.971 58.000 -0.016 0.000 1.275 248 F CB -0.234 38.866 39.000 0.167 0.000 1.008 248 F HN -0.112 nan 8.300 nan 0.000 0.480 249 L N -0.074 120.959 121.223 -0.316 0.000 2.191 249 L HA -0.154 4.163 4.340 -0.039 0.000 0.212 249 L C 2.528 179.243 176.870 -0.257 0.000 1.103 249 L CA 1.098 55.721 54.840 -0.363 0.000 0.769 249 L CB -1.022 40.843 42.059 -0.324 0.000 0.908 249 L HN 0.270 nan 8.230 nan 0.000 0.438 250 A N -0.626 122.080 122.820 -0.189 0.000 2.218 250 A HA 0.062 4.359 4.320 -0.039 0.000 0.209 250 A C 1.367 178.864 177.584 -0.144 0.000 1.168 250 A CA 0.375 52.332 52.037 -0.133 0.000 0.804 250 A CB -0.219 18.730 19.000 -0.086 0.000 0.834 250 A HN 0.419 nan 8.150 nan 0.000 0.482 251 S N -0.796 114.782 115.700 -0.203 0.000 2.614 251 S HA 0.264 4.711 4.470 -0.039 0.000 0.265 251 S C 0.917 175.402 174.600 -0.192 0.000 1.303 251 S CA 0.157 58.254 58.200 -0.171 0.000 1.000 251 S CB 1.225 64.331 63.200 -0.157 0.000 0.935 251 S HN 0.347 nan 8.310 nan 0.000 0.551 252 K N 1.121 121.450 120.400 -0.119 0.000 2.044 252 K HA -0.167 4.130 4.320 -0.039 0.000 0.210 252 K C 2.580 179.104 176.600 -0.127 0.000 1.049 252 K CA 1.995 58.225 56.287 -0.095 0.000 0.927 252 K CB -0.862 31.609 32.500 -0.048 0.000 0.713 252 K HN 0.749 nan 8.250 nan 0.000 0.443 253 K N 0.178 120.489 120.400 -0.149 0.000 2.057 253 K HA -0.034 4.263 4.320 -0.039 0.000 0.206 253 K C 2.237 178.642 176.600 -0.326 0.000 1.050 253 K CA 1.679 57.885 56.287 -0.135 0.000 0.935 253 K CB -1.589 30.924 32.500 0.022 0.000 0.715 253 K HN 0.505 nan 8.250 nan 0.000 0.439 254 G N 0.377 108.702 108.800 -0.792 0.000 2.408 254 G HA2 -0.254 3.682 3.960 -0.039 0.000 0.217 254 G HA3 -0.254 3.682 3.960 -0.039 0.000 0.217 254 G C 1.815 176.504 174.900 -0.350 0.000 1.150 254 G CA 0.778 45.301 45.100 -0.962 0.000 0.776 254 G HN 0.560 nan 8.290 nan 0.000 0.542 255 Q N 0.228 119.875 119.800 -0.254 0.000 2.123 255 Q HA -0.056 4.261 4.340 -0.039 0.000 0.199 255 Q C 2.424 178.383 176.000 -0.067 0.000 0.966 255 Q CA 1.078 56.807 55.803 -0.123 0.000 0.845 255 Q CB -0.161 28.516 28.738 -0.101 0.000 0.907 255 Q HN 0.631 nan 8.270 nan 0.000 0.439 256 E N 0.757 120.917 120.200 -0.068 0.000 2.110 256 E HA -0.153 4.174 4.350 -0.039 0.000 0.193 256 E C 1.915 178.522 176.600 0.011 0.000 0.988 256 E CA 0.981 57.369 56.400 -0.020 0.000 0.804 256 E CB -0.058 29.633 29.700 -0.015 0.000 0.745 256 E HN 0.314 nan 8.360 nan 0.000 0.458 257 A N 1.458 124.287 122.820 0.015 0.000 1.930 257 A HA -0.129 4.167 4.320 -0.039 0.000 0.217 257 A C 2.127 179.757 177.584 0.076 0.000 1.175 257 A CA 0.736 52.815 52.037 0.071 0.000 0.627 257 A CB -0.461 18.620 19.000 0.134 0.000 0.815 257 A HN 0.244 nan 8.150 nan 0.000 0.443 258 L N 0.835 122.089 121.223 0.051 0.000 2.027 258 L HA -0.112 4.205 4.340 -0.039 0.000 0.206 258 L C 2.509 179.411 176.870 0.052 0.000 1.074 258 L CA 2.651 57.529 54.840 0.062 0.000 0.745 258 L CB -0.677 41.408 42.059 0.044 0.000 0.898 258 L HN 0.423 nan 8.230 nan 0.000 0.433 259 V N -2.634 117.305 119.914 0.042 0.000 2.970 259 V HA 0.036 4.133 4.120 -0.039 0.000 0.260 259 V C 2.541 178.744 176.094 0.183 0.000 1.100 259 V CA 1.105 63.445 62.300 0.066 0.000 1.122 259 V CB -1.256 30.588 31.823 0.035 0.000 0.721 259 V HN 0.367 nan 8.190 nan 0.000 0.483 260 A N 0.511 123.411 122.820 0.133 0.000 1.968 260 A HA 0.348 4.644 4.320 -0.039 0.000 0.217 260 A C 2.361 180.067 177.584 0.203 0.000 1.169 260 A CA 1.652 53.767 52.037 0.129 0.000 0.638 260 A CB -0.588 18.449 19.000 0.062 0.000 0.812 260 A HN 0.867 nan 8.150 nan 0.000 0.446 261 A N -1.523 121.402 122.820 0.175 0.000 1.984 261 A HA 0.403 4.699 4.320 -0.039 0.000 0.214 261 A C 1.221 178.885 177.584 0.132 0.000 1.173 261 A CA 0.865 52.995 52.037 0.156 0.000 0.673 261 A CB 0.030 19.102 19.000 0.119 0.000 0.830 261 A HN 0.391 nan 8.150 nan 0.000 0.453 262 R N -2.139 118.389 120.500 0.046 0.000 2.626 262 R HA 0.563 4.880 4.340 -0.039 0.000 0.274 262 R C -0.745 175.266 176.300 -0.481 0.000 1.031 262 R CA 0.179 56.140 56.100 -0.230 0.000 0.898 262 R CB 1.547 31.706 30.300 -0.235 0.000 1.222 262 R HN 0.099 nan 8.270 nan 0.000 0.455 263 A N 3.436 125.711 122.820 -0.908 0.000 3.033 263 A HA 0.178 4.474 4.320 -0.039 0.000 0.250 263 A C -0.455 176.814 177.584 -0.525 0.000 1.633 263 A CA 0.026 51.475 52.037 -0.981 0.000 1.290 263 A CB -0.512 17.859 19.000 -1.048 0.000 1.048 263 A HN 0.662 nan 8.150 nan 0.000 0.648 264 E N -0.345 119.616 120.200 -0.398 0.000 2.248 264 E HA 0.356 4.683 4.350 -0.039 0.000 0.272 264 E C -1.290 175.141 176.600 -0.282 0.000 1.008 264 E CA -0.715 55.521 56.400 -0.273 0.000 0.856 264 E CB 0.937 30.531 29.700 -0.176 0.000 1.120 264 E HN 0.541 nan 8.360 nan 0.000 0.397 265 Y N 2.332 122.597 120.300 -0.058 0.000 2.436 265 Y HA 0.109 4.635 4.550 -0.040 0.000 0.336 265 Y C -1.750 174.132 175.900 -0.030 0.000 1.049 265 Y CA -1.969 56.119 58.100 -0.021 0.000 1.294 265 Y CB 0.110 38.606 38.460 0.060 0.000 1.179 265 Y HN 0.248 nan 8.280 nan 0.000 0.520 266 P HA 0.061 nan 4.420 nan 0.000 0.271 266 P C 0.081 177.392 177.300 0.018 0.000 1.218 266 P CA -0.003 63.113 63.100 0.026 0.000 0.780 266 P CB 1.369 33.074 31.700 0.009 0.000 0.901 267 L N 0.403 121.598 121.223 -0.047 0.000 2.616 267 L HA 0.192 4.509 4.340 -0.039 0.000 0.229 267 L C 1.503 178.328 176.870 -0.075 0.000 1.110 267 L CA 0.023 54.787 54.840 -0.126 0.000 0.884 267 L CB -0.258 41.692 42.059 -0.181 0.000 1.115 267 L HN 0.304 nan 8.230 nan 0.000 0.481 268 R N 0.219 120.693 120.500 -0.045 0.000 2.643 268 R HA 0.146 4.463 4.340 -0.039 0.000 0.270 268 R C 1.135 177.434 176.300 -0.001 0.000 1.061 268 R CA 0.362 56.444 56.100 -0.030 0.000 1.107 268 R CB 0.793 31.071 30.300 -0.036 0.000 0.999 268 R HN 0.065 nan 8.270 nan 0.000 0.460 269 A N 1.812 124.635 122.820 0.005 0.000 2.123 269 A HA -0.089 4.208 4.320 -0.039 0.000 0.214 269 A C 0.798 178.393 177.584 0.017 0.000 1.152 269 A CA 0.981 53.032 52.037 0.023 0.000 0.728 269 A CB 0.011 19.024 19.000 0.021 0.000 0.814 269 A HN 0.806 nan 8.150 nan 0.000 0.464 270 D N -0.853 119.549 120.400 0.005 0.000 2.424 270 D HA 0.228 4.844 4.640 -0.039 0.000 0.220 270 D C -0.282 176.018 176.300 0.000 0.000 1.150 270 D CA -0.107 53.894 54.000 0.002 0.000 0.831 270 D CB -0.150 40.648 40.800 -0.004 0.000 0.981 270 D HN 0.045 nan 8.370 nan 0.000 0.500 271 V N 0.709 120.625 119.914 0.003 0.000 2.487 271 V HA 0.384 4.481 4.120 -0.039 0.000 0.298 271 V C -0.121 175.980 176.094 0.011 0.000 1.028 271 V CA -0.967 61.333 62.300 -0.000 0.000 0.860 271 V CB 2.165 33.980 31.823 -0.013 0.000 0.991 271 V HN -0.060 nan 8.190 nan 0.000 0.427 272 V N 3.449 123.368 119.914 0.009 0.000 2.547 272 V HA 0.462 4.559 4.120 -0.039 0.000 0.299 272 V C 0.411 176.511 176.094 0.009 0.000 1.040 272 V CA -0.274 62.033 62.300 0.012 0.000 0.913 272 V CB 2.225 34.056 31.823 0.013 0.000 0.992 272 V HN 0.911 nan 8.190 nan 0.000 0.449 273 S N 5.765 121.469 115.700 0.006 0.000 2.523 273 S HA 0.342 4.789 4.470 -0.039 0.000 0.275 273 S C -1.151 173.467 174.600 0.031 0.000 1.281 273 S CA -1.184 57.032 58.200 0.026 0.000 1.050 273 S CB 1.225 64.416 63.200 -0.014 0.000 0.937 273 S HN 0.675 nan 8.310 nan 0.000 0.492 274 P HA 0.005 nan 4.420 nan 0.000 0.230 274 P C 0.569 177.759 177.300 -0.184 0.000 1.158 274 P CA 0.808 63.847 63.100 -0.101 0.000 0.769 274 P CB -0.107 31.486 31.700 -0.177 0.000 0.807 275 F N -0.247 119.674 119.950 -0.049 0.000 2.811 275 F HA 0.152 4.655 4.527 -0.040 0.000 0.301 275 F C 1.771 177.580 175.800 0.016 0.000 1.151 275 F CA 0.997 58.987 58.000 -0.017 0.000 1.412 275 F CB -1.485 37.474 39.000 -0.069 0.000 1.113 275 F HN 0.046 nan 8.300 nan 0.000 0.579 276 N N 0.536 119.304 118.700 0.113 0.000 2.780 276 N HA -0.212 4.504 4.740 -0.039 0.000 0.248 276 N C 0.046 175.590 175.510 0.057 0.000 1.102 276 N CA 0.700 53.817 53.050 0.111 0.000 0.697 276 N CB -2.550 36.051 38.487 0.190 0.000 1.028 276 N HN 0.278 nan 8.380 nan 0.000 0.554 277 L N -0.123 120.982 121.223 -0.198 0.000 2.467 277 L HA 0.243 4.560 4.340 -0.039 0.000 0.270 277 L C 1.155 178.000 176.870 -0.043 0.000 1.205 277 L CA -0.352 54.269 54.840 -0.363 0.000 0.828 277 L CB 0.525 42.203 42.059 -0.636 0.000 1.101 277 L HN 0.533 nan 8.230 nan 0.000 0.479 278 E N 2.112 122.342 120.200 0.050 0.000 2.408 278 E HA 0.125 4.452 4.350 -0.039 0.000 0.259 278 E C -2.207 174.457 176.600 0.106 0.000 1.110 278 E CA -1.582 54.844 56.400 0.044 0.000 0.929 278 E CB -0.019 29.631 29.700 -0.082 0.000 0.971 278 E HN 0.362 nan 8.360 nan 0.000 0.438 279 P HA -0.128 nan 4.420 nan 0.000 0.266 279 P C -0.264 177.068 177.300 0.054 0.000 1.195 279 P CA 0.298 63.447 63.100 0.083 0.000 0.768 279 P CB 0.258 31.980 31.700 0.037 0.000 0.838 280 Y N 3.390 123.692 120.300 0.004 0.000 2.151 280 Y HA -0.293 4.235 4.550 -0.038 0.000 0.284 280 Y C 2.169 177.991 175.900 -0.130 0.000 1.166 280 Y CA 2.192 60.226 58.100 -0.109 0.000 1.163 280 Y CB -0.305 38.148 38.460 -0.012 0.000 0.974 280 Y HN 0.495 nan 8.280 nan 0.000 0.511 281 E N 0.530 120.624 120.200 -0.178 0.000 2.118 281 E HA -0.278 4.049 4.350 -0.039 0.000 0.195 281 E C 2.227 178.660 176.600 -0.278 0.000 0.992 281 E CA 2.030 58.283 56.400 -0.246 0.000 0.804 281 E CB -0.194 29.473 29.700 -0.054 0.000 0.741 281 E HN 0.572 nan 8.360 nan 0.000 0.458 282 K N 0.891 121.154 120.400 -0.228 0.000 2.362 282 K HA -0.031 4.266 4.320 -0.039 0.000 0.200 282 K C 2.025 178.445 176.600 -0.299 0.000 1.046 282 K CA 1.122 57.280 56.287 -0.215 0.000 0.952 282 K CB -0.763 31.636 32.500 -0.168 0.000 0.753 282 K HN 0.199 nan 8.250 nan 0.000 0.466 283 L N 0.165 121.133 121.223 -0.425 0.000 2.201 283 L HA -0.049 4.267 4.340 -0.039 0.000 0.212 283 L C 0.383 177.061 176.870 -0.320 0.000 1.105 283 L CA 0.706 55.282 54.840 -0.441 0.000 0.775 283 L CB -0.485 41.234 42.059 -0.568 0.000 0.913 283 L HN 0.539 nan 8.230 nan 0.000 0.440 284 E N -0.441 119.564 120.200 -0.325 0.000 2.297 284 E HA -0.211 4.116 4.350 -0.039 0.000 0.228 284 E C 0.305 176.789 176.600 -0.194 0.000 1.213 284 E CA 0.048 56.315 56.400 -0.222 0.000 0.712 284 E CB -1.247 28.370 29.700 -0.137 0.000 1.202 284 E HN 0.517 nan 8.360 nan 0.000 0.376 285 A N 1.428 124.109 122.820 -0.231 0.000 2.498 285 A HA 0.327 4.624 4.320 -0.039 0.000 0.239 285 A C -1.436 176.118 177.584 -0.049 0.000 1.068 285 A CA -0.808 51.156 52.037 -0.123 0.000 0.766 285 A CB 0.158 19.125 19.000 -0.056 0.000 1.003 285 A HN 0.092 nan 8.150 nan 0.000 0.497 286 P HA 0.227 nan 4.420 nan 0.000 0.272 286 P C -0.696 176.632 177.300 0.048 0.000 1.240 286 P CA -0.191 62.906 63.100 -0.006 0.000 0.791 286 P CB 0.595 32.280 31.700 -0.026 0.000 0.978 287 V N 1.441 121.379 119.914 0.040 0.000 2.333 287 V HA 0.532 4.629 4.120 -0.039 0.000 0.274 287 V C 0.818 176.940 176.094 0.046 0.000 1.028 287 V CA -0.126 62.208 62.300 0.057 0.000 0.851 287 V CB 0.556 32.401 31.823 0.038 0.000 1.000 287 V HN 0.570 nan 8.190 nan 0.000 0.456 288 V N 3.777 123.731 119.914 0.065 0.000 2.962 288 V HA 0.865 4.962 4.120 -0.039 0.000 0.313 288 V C 0.323 176.453 176.094 0.060 0.000 1.099 288 V CA -0.693 61.636 62.300 0.048 0.000 0.971 288 V CB 2.521 34.364 31.823 0.035 0.000 1.028 288 V HN 0.793 nan 8.190 nan 0.000 0.430 289 S N 2.974 118.701 115.700 0.045 0.000 2.589 289 S HA 0.649 5.095 4.470 -0.039 0.000 0.265 289 S C 0.597 175.227 174.600 0.050 0.000 1.342 289 S CA 0.151 58.382 58.200 0.051 0.000 1.005 289 S CB 1.012 64.236 63.200 0.039 0.000 0.909 289 S HN 2.522 nan 8.310 nan 0.000 0.555 290 A N 2.175 125.025 122.820 0.051 0.000 2.565 290 A HA 0.412 4.708 4.320 -0.039 0.000 0.237 290 A C 0.964 178.558 177.584 0.017 0.000 1.053 290 A CA -0.088 51.964 52.037 0.025 0.000 0.755 290 A CB -0.853 18.153 19.000 0.011 0.000 0.980 290 A HN 1.075 nan 8.150 nan 0.000 0.506 291 T N 1.997 116.555 114.554 0.007 0.000 2.769 291 T HA 0.425 4.752 4.350 -0.039 0.000 0.293 291 T C 0.652 175.356 174.700 0.006 0.000 0.931 291 T CA 0.071 62.176 62.100 0.010 0.000 1.139 291 T CB -0.074 68.799 68.868 0.008 0.000 0.881 291 T HN 0.964 nan 8.240 nan 0.000 0.532 292 T N 0.391 114.955 114.554 0.017 0.000 2.824 292 T HA 0.589 4.915 4.350 -0.039 0.000 0.277 292 T C 1.751 176.466 174.700 0.025 0.000 0.975 292 T CA -0.528 61.583 62.100 0.018 0.000 0.966 292 T CB 0.854 69.735 68.868 0.022 0.000 1.054 292 T HN 0.599 nan 8.240 nan 0.000 0.533 293 A N -0.129 122.706 122.820 0.025 0.000 1.972 293 A HA -0.094 4.203 4.320 -0.039 0.000 0.219 293 A C 2.414 180.023 177.584 0.041 0.000 1.169 293 A CA 1.796 53.852 52.037 0.031 0.000 0.635 293 A CB -1.146 17.870 19.000 0.027 0.000 0.810 293 A HN 0.991 nan 8.150 nan 0.000 0.446 294 Q N -0.358 119.466 119.800 0.039 0.000 2.124 294 Q HA -0.237 4.080 4.340 -0.039 0.000 0.202 294 Q C 1.096 177.139 176.000 0.071 0.000 0.977 294 Q CA 1.814 57.645 55.803 0.046 0.000 0.850 294 Q CB -0.251 28.504 28.738 0.028 0.000 0.901 294 Q HN 0.556 nan 8.270 nan 0.000 0.429 295 D N 0.655 121.093 120.400 0.063 0.000 2.097 295 D HA -0.149 4.467 4.640 -0.039 0.000 0.195 295 D C 2.150 178.517 176.300 0.111 0.000 0.989 295 D CA 2.309 56.363 54.000 0.090 0.000 0.827 295 D CB -0.234 40.601 40.800 0.058 0.000 0.966 295 D HN 0.436 nan 8.370 nan 0.000 0.456 296 K N 1.054 121.500 120.400 0.076 0.000 2.057 296 K HA -0.105 4.192 4.320 -0.039 0.000 0.207 296 K C 2.222 178.867 176.600 0.075 0.000 1.049 296 K CA 2.059 58.387 56.287 0.069 0.000 0.931 296 K CB -1.525 31.007 32.500 0.054 0.000 0.714 296 K HN 0.388 nan 8.250 nan 0.000 0.440 297 E N 0.385 120.633 120.200 0.081 0.000 2.118 297 E HA -0.256 4.070 4.350 -0.039 0.000 0.195 297 E C 1.962 178.624 176.600 0.102 0.000 0.992 297 E CA 1.599 58.046 56.400 0.079 0.000 0.804 297 E CB -0.916 28.828 29.700 0.074 0.000 0.741 297 E HN 0.893 nan 8.360 nan 0.000 0.458 298 H N -0.422 118.667 119.070 0.032 0.000 2.363 298 H HA 0.169 4.701 4.556 -0.039 0.000 0.301 298 H C 2.423 177.775 175.328 0.041 0.000 1.074 298 H CA 1.429 57.497 56.048 0.032 0.000 1.354 298 H CB -0.113 29.664 29.762 0.024 0.000 1.397 298 H HN 0.438 nan 8.280 nan 0.000 0.516 299 A N 1.228 124.002 122.820 -0.077 0.000 1.933 299 A HA -0.093 4.203 4.320 -0.039 0.000 0.218 299 A C 2.592 180.149 177.584 -0.045 0.000 1.175 299 A CA 1.205 53.182 52.037 -0.100 0.000 0.628 299 A CB -0.714 18.294 19.000 0.013 0.000 0.814 299 A HN 0.447 nan 8.150 nan 0.000 0.444 300 I N 0.003 120.575 120.570 0.003 0.000 2.286 300 I HA -0.264 3.883 4.170 -0.039 0.000 0.248 300 I C 3.093 179.211 176.117 0.002 0.000 1.115 300 I CA 1.700 63.017 61.300 0.029 0.000 1.392 300 I CB -0.286 37.739 38.000 0.041 0.000 1.065 300 I HN 0.428 nan 8.210 nan 0.000 0.418 301 K N 0.949 121.330 120.400 -0.031 0.000 2.063 301 K HA -0.108 4.189 4.320 -0.039 0.000 0.208 301 K C 2.236 178.803 176.600 -0.056 0.000 1.048 301 K CA 1.952 58.219 56.287 -0.033 0.000 0.928 301 K CB -1.887 30.602 32.500 -0.019 0.000 0.713 301 K HN 0.389 nan 8.250 nan 0.000 0.442 302 L N 0.271 121.417 121.223 -0.129 0.000 2.093 302 L HA 0.228 4.544 4.340 -0.039 0.000 0.208 302 L C 2.804 179.674 176.870 0.000 0.000 1.085 302 L CA 2.131 56.919 54.840 -0.086 0.000 0.755 302 L CB -1.039 40.932 42.059 -0.147 0.000 0.904 302 L HN 0.523 nan 8.230 nan 0.000 0.435 303 I N 0.277 120.867 120.570 0.033 0.000 2.315 303 I HA -0.197 3.950 4.170 -0.039 0.000 0.248 303 I C 3.191 179.337 176.117 0.049 0.000 1.117 303 I CA 1.375 62.727 61.300 0.086 0.000 1.404 303 I CB -0.569 37.515 38.000 0.140 0.000 1.071 303 I HN 0.600 nan 8.210 nan 0.000 0.419 304 E N 1.095 121.312 120.200 0.028 0.000 2.047 304 E HA -0.250 4.077 4.350 -0.039 0.000 0.191 304 E C 1.925 178.534 176.600 0.015 0.000 0.987 304 E CA 1.484 57.895 56.400 0.019 0.000 0.799 304 E CB -0.794 28.915 29.700 0.016 0.000 0.752 304 E HN 0.638 nan 8.360 nan 0.000 0.449 305 E N -0.115 120.092 120.200 0.012 0.000 2.153 305 E HA -0.032 4.295 4.350 -0.039 0.000 0.194 305 E C 2.323 178.931 176.600 0.013 0.000 0.988 305 E CA 0.814 57.221 56.400 0.012 0.000 0.811 305 E CB -0.135 29.572 29.700 0.011 0.000 0.746 305 E HN 0.532 nan 8.360 nan 0.000 0.466 306 A N 0.912 123.742 122.820 0.016 0.000 2.167 306 A HA 0.259 4.556 4.320 -0.039 0.000 0.214 306 A C 1.135 178.722 177.584 0.005 0.000 1.151 306 A CA 0.978 53.022 52.037 0.010 0.000 0.735 306 A CB -0.270 18.739 19.000 0.014 0.000 0.802 306 A HN 0.317 nan 8.150 nan 0.000 0.467 307 G N 0.000 108.806 108.800 0.010 0.000 5.446 307 G HA2 0.000 3.937 3.960 -0.039 0.000 0.244 307 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 307 G CA 0.000 45.104 45.100 0.006 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925