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 1pqy_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSTPLQGIKV LDFTGVQSGP SCTQXLAWFG ADVIKIERPG VGDVTRHQLR DATA SEQUENCE DIPDIDALYF TXLNSNKRSI ELNTKTAEGK EVXEKLIREA DILVENFHPG DATA SEQUENCE XXXXXGFTWE HIQEINPRLI FGSIKGFDEC SPYVNVKAYE NVAQAAGGAA DATA SEQUENCE STTGFWDGPP LVSAAALGDS NTGXHLLIGL LAALLHREKT GRGQRVTXSX DATA SEQUENCE QDAVLNLCRV KLRDQQRLDK LGYLEEYPQY PNGTFGDAVP RGGNAGGGGQ DATA SEQUENCE PGWILKCKGW ETDPNAYIYF TIQEQNWENT CKAIGKPEWI TDPAYSTAHA DATA SEQUENCE RQPHIFDIFA EIEKYTVTID KHEAVAYLTQ FDIPCAPVLS XKEISLDPSL DATA SEQUENCE RQSGSVVEVE QPLRGKYLTV GCPXKFSAFT PDIKAAPLLG EHTAAVLQEL DATA SEQUENCE GYSDDEIAAX KQNHAIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.011 0.000 1.165 3 L CA 0.000 54.845 54.840 0.008 0.000 0.813 3 L CB 0.000 42.072 42.059 0.022 0.000 0.961 4 S N -0.876 114.811 115.700 -0.022 0.000 2.541 4 S HA 0.801 5.271 4.470 -0.001 0.000 0.271 4 S C -0.728 173.790 174.600 -0.137 0.000 1.133 4 S CA 0.146 58.306 58.200 -0.068 0.000 0.876 4 S CB 1.937 65.098 63.200 -0.065 0.000 1.105 4 S HN 1.475 nan 8.310 nan 0.000 0.470 5 T N 2.580 117.009 114.554 -0.208 0.000 2.893 5 T HA 0.593 4.943 4.350 -0.001 0.000 0.293 5 T C -2.106 172.344 174.700 -0.416 0.000 1.027 5 T CA -1.593 60.268 62.100 -0.399 0.000 0.988 5 T CB 1.741 70.455 68.868 -0.256 0.000 1.043 5 T HN 0.404 nan 8.240 nan 0.000 0.461 6 P HA 0.027 nan 4.420 nan 0.000 0.215 6 P C 0.766 177.916 177.300 -0.251 0.000 1.157 6 P CA 1.138 63.959 63.100 -0.464 0.000 0.874 6 P CB 0.203 31.493 31.700 -0.683 0.000 0.790 7 L N -1.339 119.773 121.223 -0.186 0.000 2.872 7 L HA 0.198 4.537 4.340 -0.001 0.000 0.245 7 L C 0.903 177.730 176.870 -0.072 0.000 1.211 7 L CA -0.414 54.379 54.840 -0.078 0.000 1.013 7 L CB -0.528 41.535 42.059 0.007 0.000 1.326 7 L HN 0.055 nan 8.230 nan 0.000 0.525 8 Q N 1.099 120.837 119.800 -0.104 0.000 2.262 8 Q HA 0.110 4.450 4.340 -0.001 0.000 0.298 8 Q C 1.231 177.199 176.000 -0.054 0.000 1.083 8 Q CA 1.249 57.005 55.803 -0.078 0.000 0.962 8 Q CB 0.424 29.108 28.738 -0.091 0.000 1.104 8 Q HN 0.500 nan 8.270 nan 0.000 0.376 9 G N 3.963 112.739 108.800 -0.040 0.000 2.217 9 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.246 9 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.246 9 G C 0.081 174.964 174.900 -0.028 0.000 0.990 9 G CA -0.060 45.022 45.100 -0.032 0.000 0.627 9 G HN 0.601 nan 8.290 nan 0.000 0.522 10 I N 1.562 122.114 120.570 -0.030 0.000 2.496 10 I HA 0.293 4.463 4.170 -0.001 0.000 0.285 10 I C 0.584 176.682 176.117 -0.030 0.000 1.080 10 I CA 0.205 61.490 61.300 -0.024 0.000 1.404 10 I CB 0.995 38.983 38.000 -0.019 0.000 1.403 10 I HN 0.116 nan 8.210 nan 0.000 0.539 11 K N 5.340 125.723 120.400 -0.029 0.000 2.244 11 K HA 0.633 4.953 4.320 -0.001 0.000 0.260 11 K C -1.045 175.528 176.600 -0.045 0.000 0.951 11 K CA -0.637 55.626 56.287 -0.039 0.000 0.826 11 K CB 2.407 34.888 32.500 -0.032 0.000 1.108 11 K HN 0.268 nan 8.250 nan 0.000 0.433 12 V N 3.859 123.733 119.914 -0.068 0.000 2.495 12 V HA 0.266 4.386 4.120 -0.001 0.000 0.298 12 V C -0.805 175.223 176.094 -0.110 0.000 1.031 12 V CA -1.019 61.232 62.300 -0.083 0.000 0.871 12 V CB 1.533 33.297 31.823 -0.098 0.000 0.988 12 V HN 0.538 nan 8.190 nan 0.000 0.432 13 L N 4.259 125.420 121.223 -0.104 0.000 2.259 13 L HA 0.480 4.819 4.340 -0.001 0.000 0.288 13 L C -0.198 176.562 176.870 -0.183 0.000 1.051 13 L CA 0.125 54.874 54.840 -0.151 0.000 0.824 13 L CB 0.645 42.663 42.059 -0.068 0.000 1.206 13 L HN 0.666 nan 8.230 nan 0.000 0.429 14 D N 2.682 122.908 120.400 -0.289 0.000 2.441 14 D HA 0.216 4.856 4.640 -0.001 0.000 0.231 14 D C 0.239 176.349 176.300 -0.317 0.000 1.073 14 D CA -0.197 53.660 54.000 -0.239 0.000 0.850 14 D CB 0.494 41.171 40.800 -0.206 0.000 1.062 14 D HN 0.264 nan 8.370 nan 0.000 0.524 15 F N 1.004 120.834 119.950 -0.200 0.000 2.727 15 F HA 0.097 4.624 4.527 -0.000 0.000 0.302 15 F C 1.509 177.080 175.800 -0.382 0.000 1.097 15 F CA -0.277 57.596 58.000 -0.212 0.000 1.330 15 F CB 0.001 38.912 39.000 -0.148 0.000 1.084 15 F HN 0.205 nan 8.300 nan 0.000 0.578 16 T N -1.186 113.251 114.554 -0.196 0.000 2.900 16 T HA 0.578 4.928 4.350 -0.001 0.000 0.307 16 T C 0.397 174.958 174.700 -0.231 0.000 1.065 16 T CA -0.127 61.803 62.100 -0.284 0.000 1.105 16 T CB 1.552 70.278 68.868 -0.236 0.000 0.979 16 T HN 0.208 nan 8.240 nan 0.000 0.544 17 G N 0.214 108.860 108.800 -0.257 0.000 2.660 17 G HA2 0.643 4.603 3.960 -0.001 0.000 0.294 17 G HA3 0.643 4.603 3.960 -0.001 0.000 0.294 17 G C -0.306 174.469 174.900 -0.208 0.000 1.369 17 G CA -0.406 44.574 45.100 -0.199 0.000 0.912 17 G HN 1.346 nan 8.290 nan 0.000 0.479 18 V N -0.758 119.029 119.914 -0.211 0.000 0.689 18 V HA -0.345 3.774 4.120 -0.001 0.000 0.092 18 V C 1.720 177.702 176.094 -0.187 0.000 0.803 18 V CA 2.062 64.218 62.300 -0.240 0.000 3.103 18 V CB -1.666 30.065 31.823 -0.152 0.000 0.203 18 V HN 0.990 nan 8.190 nan 0.000 0.118 19 Q N -0.666 119.083 119.800 -0.085 0.000 2.606 19 Q HA 0.038 4.377 4.340 -0.001 0.000 0.215 19 Q C 2.236 178.191 176.000 -0.074 0.000 0.908 19 Q CA 1.153 56.941 55.803 -0.025 0.000 0.908 19 Q CB 0.386 29.180 28.738 0.095 0.000 1.120 19 Q HN 1.014 nan 8.270 nan 0.000 0.628 20 S N 0.256 115.905 115.700 -0.084 0.000 2.389 20 S HA -0.212 4.257 4.470 -0.001 0.000 0.229 20 S C 1.956 176.482 174.600 -0.122 0.000 1.048 20 S CA 1.592 59.734 58.200 -0.096 0.000 1.117 20 S CB -1.496 61.637 63.200 -0.112 0.000 1.020 20 S HN 0.557 nan 8.310 nan 0.000 0.430 21 G N 2.840 111.546 108.800 -0.157 0.000 2.421 21 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.216 21 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.216 21 G C -0.628 174.162 174.900 -0.182 0.000 1.171 21 G CA 0.977 45.972 45.100 -0.175 0.000 0.775 21 G HN 0.549 nan 8.290 nan 0.000 0.543 22 P HA -0.086 nan 4.420 nan 0.000 0.218 22 P C 2.361 179.518 177.300 -0.239 0.000 1.149 22 P CA 1.962 64.935 63.100 -0.211 0.000 0.817 22 P CB -0.092 31.489 31.700 -0.198 0.000 0.785 23 S N -1.669 113.915 115.700 -0.193 0.000 2.383 23 S HA -0.215 4.255 4.470 -0.001 0.000 0.227 23 S C 2.178 176.632 174.600 -0.244 0.000 1.026 23 S CA 1.259 59.336 58.200 -0.205 0.000 0.981 23 S CB -1.810 61.318 63.200 -0.120 0.000 0.818 23 S HN 0.253 nan 8.310 nan 0.000 0.472 24 C N 2.911 122.092 119.300 -0.198 0.000 2.462 24 C HA -0.049 4.410 4.460 -0.001 0.000 0.278 24 C C 3.271 178.113 174.990 -0.246 0.000 1.253 24 C CA 1.789 60.695 59.018 -0.187 0.000 1.713 24 C CB -1.701 25.958 27.740 -0.135 0.000 2.049 24 C HN 0.810 nan 8.230 nan 0.000 0.477 25 T N -0.698 113.705 114.554 -0.251 0.000 2.962 25 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 25 T C 1.064 175.536 174.700 -0.380 0.000 1.088 25 T CA 1.015 62.955 62.100 -0.268 0.000 1.127 25 T CB -0.483 68.248 68.868 -0.228 0.000 0.883 25 T HN 0.840 nan 8.240 nan 0.000 0.493 29 A N 0.214 122.900 122.820 -0.222 0.000 1.898 29 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 29 A C 1.619 179.255 177.584 0.087 0.000 1.181 29 A CA 1.678 53.650 52.037 -0.108 0.000 0.620 29 A CB -0.643 18.244 19.000 -0.188 0.000 0.819 29 A HN 0.558 nan 8.150 nan 0.000 0.442 30 W N -1.199 120.036 121.300 -0.108 0.000 2.421 30 W HA 0.015 4.674 4.660 -0.000 0.000 0.270 30 W C 1.148 177.813 176.519 0.244 0.000 1.233 30 W CA 0.152 57.500 57.345 0.004 0.000 1.226 30 W CB -0.980 28.436 29.460 -0.074 0.000 1.121 30 W HN 0.341 nan 8.180 nan 0.000 0.579 31 F N 0.016 120.105 119.950 0.233 0.000 2.797 31 F HA 0.343 4.869 4.527 -0.001 0.000 0.302 31 F C 2.018 177.725 175.800 -0.155 0.000 1.130 31 F CA 0.372 58.382 58.000 0.017 0.000 1.387 31 F CB -0.648 38.329 39.000 -0.037 0.000 1.107 31 F HN 0.084 nan 8.300 nan 0.000 0.577 32 G N -0.462 108.418 108.800 0.133 0.000 2.184 32 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.206 32 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.206 32 G C 0.460 175.362 174.900 0.003 0.000 0.995 32 G CA -0.191 44.923 45.100 0.023 0.000 0.651 32 G HN 0.583 nan 8.290 nan 0.000 0.511 33 A N 0.097 122.923 122.820 0.009 0.000 2.351 33 A HA 0.581 4.900 4.320 -0.001 0.000 0.257 33 A C 0.112 177.672 177.584 -0.040 0.000 1.087 33 A CA 0.624 52.648 52.037 -0.022 0.000 0.798 33 A CB 0.508 19.492 19.000 -0.026 0.000 1.033 33 A HN 0.598 nan 8.150 nan 0.000 0.488 34 D N 1.238 121.607 120.400 -0.052 0.000 2.380 34 D HA 0.383 5.023 4.640 -0.001 0.000 0.230 34 D C -0.820 175.424 176.300 -0.094 0.000 1.154 34 D CA 0.016 53.973 54.000 -0.071 0.000 0.859 34 D CB 0.530 41.291 40.800 -0.065 0.000 1.045 34 D HN 0.129 nan 8.370 nan 0.000 0.495 35 V N 5.976 125.820 119.914 -0.116 0.000 2.364 35 V HA 0.290 4.410 4.120 -0.001 0.000 0.272 35 V C 0.513 176.516 176.094 -0.152 0.000 1.036 35 V CA -0.659 61.558 62.300 -0.138 0.000 0.880 35 V CB 1.035 32.761 31.823 -0.162 0.000 0.991 35 V HN 0.521 nan 8.190 nan 0.000 0.460 36 I N 5.240 125.717 120.570 -0.156 0.000 2.306 36 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 36 I C 0.430 176.430 176.117 -0.195 0.000 1.036 36 I CA -0.369 60.834 61.300 -0.162 0.000 1.221 36 I CB 1.003 38.913 38.000 -0.151 0.000 1.385 36 I HN 0.518 nan 8.210 nan 0.000 0.472 37 K N 7.545 127.850 120.400 -0.157 0.000 2.349 37 K HA 0.404 4.723 4.320 -0.001 0.000 0.289 37 K C -0.587 175.899 176.600 -0.191 0.000 1.064 37 K CA -0.309 55.880 56.287 -0.163 0.000 0.947 37 K CB 0.554 33.013 32.500 -0.069 0.000 1.007 37 K HN 0.548 nan 8.250 nan 0.000 0.478 38 I N 5.053 125.429 120.570 -0.324 0.000 2.304 38 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 38 I C -0.088 175.923 176.117 -0.177 0.000 1.018 38 I CA -0.271 60.825 61.300 -0.341 0.000 1.260 38 I CB 1.089 38.645 38.000 -0.739 0.000 1.390 38 I HN 0.575 nan 8.210 nan 0.000 0.475 39 E N 4.702 124.850 120.200 -0.086 0.000 2.299 39 E HA 0.461 4.810 4.350 -0.001 0.000 0.265 39 E C -0.752 175.852 176.600 0.007 0.000 0.911 39 E CA -1.084 55.303 56.400 -0.022 0.000 0.789 39 E CB 1.731 31.408 29.700 -0.038 0.000 1.246 39 E HN 0.278 nan 8.360 nan 0.000 0.427 40 R N 1.198 121.725 120.500 0.044 0.000 2.537 40 R HA 0.160 4.500 4.340 -0.001 0.000 0.280 40 R C -2.405 173.913 176.300 0.031 0.000 1.058 40 R CA -1.318 54.816 56.100 0.056 0.000 1.057 40 R CB -0.785 29.563 30.300 0.080 0.000 0.973 40 R HN 0.403 nan 8.270 nan 0.000 0.438 41 P HA 0.118 nan 4.420 nan 0.000 0.267 41 P C 0.953 178.302 177.300 0.081 0.000 1.209 41 P CA 1.292 64.414 63.100 0.037 0.000 0.763 41 P CB 0.621 32.350 31.700 0.049 0.000 0.816 42 G N 1.576 110.407 108.800 0.052 0.000 2.234 42 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 42 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 42 G C 0.713 175.630 174.900 0.029 0.000 0.987 42 G CA 0.491 45.618 45.100 0.045 0.000 0.625 42 G HN 0.413 nan 8.290 nan 0.000 0.532 43 V N -0.036 119.896 119.914 0.031 0.000 2.939 43 V HA 0.684 4.804 4.120 -0.001 0.000 0.228 43 V C 2.051 178.145 176.094 0.001 0.000 1.162 43 V CA 1.559 63.884 62.300 0.042 0.000 1.222 43 V CB -0.495 31.368 31.823 0.066 0.000 1.053 43 V HN 2.174 nan 8.190 nan 0.000 0.504 44 G N 0.999 109.790 108.800 -0.014 0.000 2.855 44 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.352 44 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.352 44 G C -0.498 174.347 174.900 -0.092 0.000 1.415 44 G CA 0.030 45.090 45.100 -0.067 0.000 0.871 44 G HN 0.493 nan 8.290 nan 0.000 0.543 45 D N 0.050 120.376 120.400 -0.124 0.000 2.658 45 D HA 0.118 4.758 4.640 -0.001 0.000 0.230 45 D C 2.143 178.294 176.300 -0.250 0.000 1.118 45 D CA 0.719 54.641 54.000 -0.131 0.000 0.848 45 D CB 1.109 41.883 40.800 -0.043 0.000 1.160 45 D HN 1.271 nan 8.370 nan 0.000 0.497 46 V N 2.219 121.977 119.914 -0.261 0.000 2.568 46 V HA -0.269 3.851 4.120 -0.001 0.000 0.253 46 V C 2.186 177.921 176.094 -0.598 0.000 1.072 46 V CA 2.269 64.264 62.300 -0.507 0.000 1.084 46 V CB -1.691 29.987 31.823 -0.242 0.000 0.676 46 V HN 0.723 nan 8.190 nan 0.000 0.469 47 T N -1.434 112.870 114.554 -0.416 0.000 2.897 47 T HA -0.204 4.146 4.350 -0.001 0.000 0.271 47 T C 1.939 176.522 174.700 -0.195 0.000 1.084 47 T CA 1.586 63.430 62.100 -0.427 0.000 1.123 47 T CB -0.661 67.886 68.868 -0.534 0.000 0.865 47 T HN 0.562 nan 8.240 nan 0.000 0.496 48 R N 0.885 121.196 120.500 -0.315 0.000 2.120 48 R HA -0.081 4.258 4.340 -0.001 0.000 0.234 48 R C 2.410 178.624 176.300 -0.143 0.000 1.123 48 R CA 1.743 57.626 56.100 -0.363 0.000 0.975 48 R CB -0.399 29.574 30.300 -0.545 0.000 0.866 48 R HN 0.847 nan 8.270 nan 0.000 0.446 49 H N -1.626 117.406 119.070 -0.064 0.000 2.755 49 H HA 0.258 4.814 4.556 -0.001 0.000 0.273 49 H C -0.294 175.056 175.328 0.036 0.000 1.055 49 H CA -0.435 55.602 56.048 -0.018 0.000 1.191 49 H CB 0.529 30.275 29.762 -0.026 0.000 1.536 49 H HN 0.059 nan 8.280 nan 0.000 0.529 50 Q N 1.757 121.645 119.800 0.146 0.000 2.257 50 Q HA 0.307 4.647 4.340 -0.001 0.000 0.255 50 Q C 0.212 176.358 176.000 0.244 0.000 0.920 50 Q CA -0.633 55.322 55.803 0.253 0.000 0.927 50 Q CB 2.323 31.219 28.738 0.263 0.000 1.229 50 Q HN 0.387 nan 8.270 nan 0.000 0.433 51 L N 1.096 122.423 121.223 0.173 0.000 3.717 51 L HA -0.284 4.055 4.340 -0.001 0.000 0.411 51 L C -0.001 176.924 176.870 0.091 0.000 1.233 51 L CA 0.284 55.189 54.840 0.108 0.000 0.917 51 L CB -1.541 40.562 42.059 0.072 0.000 1.902 51 L HN 0.645 nan 8.230 nan 0.000 0.894 52 R N 1.467 122.023 120.500 0.093 0.000 2.679 52 R HA 0.028 4.368 4.340 -0.001 0.000 0.268 52 R C 1.283 177.611 176.300 0.047 0.000 1.044 52 R CA 0.670 56.811 56.100 0.069 0.000 1.105 52 R CB 0.423 30.760 30.300 0.062 0.000 0.989 52 R HN 0.321 nan 8.270 nan 0.000 0.447 53 D N 2.178 122.602 120.400 0.038 0.000 2.449 53 D HA 0.050 4.690 4.640 -0.001 0.000 0.210 53 D C 0.381 176.697 176.300 0.027 0.000 1.094 53 D CA 0.376 54.394 54.000 0.030 0.000 0.846 53 D CB 0.543 41.361 40.800 0.030 0.000 1.003 53 D HN 0.271 nan 8.370 nan 0.000 0.504 54 I N 1.103 121.689 120.570 0.027 0.000 2.533 54 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 54 I C -2.667 173.462 176.117 0.020 0.000 1.056 54 I CA -2.424 58.889 61.300 0.022 0.000 1.057 54 I CB 2.633 40.646 38.000 0.022 0.000 1.240 54 I HN -0.394 nan 8.210 nan 0.000 0.423 55 P HA 0.103 nan 4.420 nan 0.000 0.268 55 P C -0.379 176.927 177.300 0.009 0.000 1.204 55 P CA 0.348 63.456 63.100 0.013 0.000 0.768 55 P CB 0.327 32.032 31.700 0.009 0.000 0.842 56 D N -0.248 120.157 120.400 0.008 0.000 3.006 56 D HA -0.187 4.452 4.640 -0.001 0.000 0.208 56 D C 0.429 176.728 176.300 -0.002 0.000 1.116 56 D CA 1.213 55.214 54.000 0.002 0.000 0.998 56 D CB -1.206 39.593 40.800 -0.001 0.000 1.124 56 D HN 0.459 nan 8.370 nan 0.000 0.413 57 I N -2.638 117.933 120.570 0.002 0.000 2.797 57 I HA 0.413 4.583 4.170 -0.001 0.000 0.307 57 I C 0.099 176.210 176.117 -0.010 0.000 1.033 57 I CA -0.921 60.375 61.300 -0.006 0.000 1.071 57 I CB 1.630 39.632 38.000 0.004 0.000 1.255 57 I HN -0.370 nan 8.210 nan 0.000 0.445 58 D N 3.423 123.803 120.400 -0.032 0.000 2.583 58 D HA 0.133 4.773 4.640 -0.001 0.000 0.232 58 D C 0.345 176.662 176.300 0.030 0.000 1.128 58 D CA 0.547 54.523 54.000 -0.042 0.000 0.859 58 D CB 1.132 41.914 40.800 -0.031 0.000 1.169 58 D HN 0.758 nan 8.370 nan 0.000 0.481 59 A N 2.836 125.691 122.820 0.059 0.000 2.366 59 A HA 0.139 4.459 4.320 -0.001 0.000 0.249 59 A C 1.575 179.219 177.584 0.098 0.000 1.084 59 A CA -0.441 51.651 52.037 0.092 0.000 0.794 59 A CB 0.338 19.422 19.000 0.139 0.000 1.034 59 A HN 0.699 nan 8.150 nan 0.000 0.491 60 L N 0.297 121.553 121.223 0.055 0.000 2.191 60 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 60 L C 2.154 179.089 176.870 0.108 0.000 1.103 60 L CA 1.136 55.974 54.840 -0.002 0.000 0.769 60 L CB -0.516 41.552 42.059 0.015 0.000 0.908 60 L HN 0.913 nan 8.230 nan 0.000 0.438 61 Y N 0.089 120.399 120.300 0.017 0.000 2.193 61 Y HA -0.334 4.215 4.550 -0.001 0.000 0.285 61 Y C 2.325 178.249 175.900 0.041 0.000 1.166 61 Y CA 1.300 59.418 58.100 0.030 0.000 1.181 61 Y CB -0.488 37.997 38.460 0.042 0.000 0.976 61 Y HN 0.165 nan 8.280 nan 0.000 0.520 62 F N 0.601 120.573 119.950 0.037 0.000 2.147 62 F HA 0.047 4.573 4.527 -0.001 0.000 0.291 62 F C 1.757 177.516 175.800 -0.069 0.000 1.093 62 F CA 1.153 59.105 58.000 -0.080 0.000 1.263 62 F CB -1.047 37.887 39.000 -0.110 0.000 1.036 62 F HN -0.028 nan 8.300 nan 0.000 0.481 66 N N -0.053 118.369 118.700 -0.463 0.000 2.466 66 N HA 0.216 4.956 4.740 -0.001 0.000 0.272 66 N C -0.269 175.049 175.510 -0.321 0.000 1.455 66 N CA -0.061 52.674 53.050 -0.526 0.000 0.875 66 N CB 1.469 39.361 38.487 -0.993 0.000 1.372 66 N HN -0.046 nan 8.380 nan 0.000 0.492 67 S N 0.976 116.589 115.700 -0.144 0.000 2.576 67 S HA 0.181 4.651 4.470 -0.001 0.000 0.276 67 S C 1.120 175.755 174.600 0.058 0.000 1.339 67 S CA -0.126 58.127 58.200 0.087 0.000 1.039 67 S CB 0.600 64.036 63.200 0.393 0.000 0.902 67 S HN 0.394 nan 8.310 nan 0.000 0.516 68 N N -0.240 118.529 118.700 0.116 0.000 2.863 68 N HA -0.162 4.578 4.740 -0.001 0.000 0.245 68 N C -0.626 174.866 175.510 -0.029 0.000 1.001 68 N CA 0.990 54.091 53.050 0.085 0.000 0.901 68 N CB -0.730 37.878 38.487 0.202 0.000 1.124 68 N HN 0.551 nan 8.380 nan 0.000 0.582 69 K N 0.971 121.330 120.400 -0.068 0.000 2.106 69 K HA 0.495 4.815 4.320 -0.001 0.000 0.246 69 K C 0.356 176.891 176.600 -0.109 0.000 0.987 69 K CA -0.373 55.847 56.287 -0.112 0.000 0.904 69 K CB 1.285 33.705 32.500 -0.133 0.000 1.071 69 K HN 0.054 nan 8.250 nan 0.000 0.453 70 R N 0.085 120.475 120.500 -0.183 0.000 2.720 70 R HA 0.373 4.712 4.340 -0.001 0.000 0.272 70 R C -0.673 175.629 176.300 0.004 0.000 0.991 70 R CA -0.665 55.252 56.100 -0.305 0.000 1.010 70 R CB 1.922 31.902 30.300 -0.533 0.000 1.141 70 R HN 0.469 nan 8.270 nan 0.000 0.494 71 S N 2.155 118.010 115.700 0.257 0.000 2.557 71 S HA 0.628 5.098 4.470 -0.001 0.000 0.291 71 S C -0.742 173.907 174.600 0.082 0.000 1.116 71 S CA -0.829 57.449 58.200 0.130 0.000 0.992 71 S CB 0.670 63.951 63.200 0.136 0.000 1.028 71 S HN 0.557 nan 8.310 nan 0.000 0.484 72 I N 0.881 121.447 120.570 -0.008 0.000 2.647 72 I HA 0.675 4.845 4.170 -0.001 0.000 0.295 72 I C -0.800 175.276 176.117 -0.068 0.000 1.078 72 I CA -0.805 60.472 61.300 -0.038 0.000 1.048 72 I CB 2.163 40.127 38.000 -0.060 0.000 1.239 72 I HN 0.483 nan 8.210 nan 0.000 0.421 73 E N 4.894 125.046 120.200 -0.081 0.000 2.146 73 E HA 0.552 4.901 4.350 -0.001 0.000 0.282 73 E C -1.419 175.109 176.600 -0.121 0.000 0.989 73 E CA -0.694 55.649 56.400 -0.096 0.000 0.799 73 E CB 2.304 31.937 29.700 -0.111 0.000 1.088 73 E HN 0.459 nan 8.360 nan 0.000 0.397 74 L N 3.958 125.129 121.223 -0.087 0.000 2.438 74 L HA 0.369 4.708 4.340 -0.001 0.000 0.270 74 L C -1.357 175.504 176.870 -0.014 0.000 0.972 74 L CA -0.620 54.177 54.840 -0.071 0.000 0.831 74 L CB 1.821 43.847 42.059 -0.056 0.000 1.273 74 L HN 0.281 nan 8.230 nan 0.000 0.405 75 N N 1.841 120.532 118.700 -0.016 0.000 2.558 75 N HA 0.125 4.865 4.740 -0.001 0.000 0.233 75 N C 0.975 176.532 175.510 0.078 0.000 1.038 75 N CA 0.571 53.649 53.050 0.048 0.000 0.934 75 N CB 1.083 39.613 38.487 0.072 0.000 1.175 75 N HN 0.796 nan 8.380 nan 0.000 0.512 76 T N 0.831 115.451 114.554 0.111 0.000 3.007 76 T HA -0.120 4.229 4.350 -0.001 0.000 0.270 76 T C 1.785 176.574 174.700 0.149 0.000 1.107 76 T CA 2.061 64.252 62.100 0.153 0.000 1.118 76 T CB -0.040 68.941 68.868 0.188 0.000 0.889 76 T HN 0.478 nan 8.240 nan 0.000 0.506 77 K N 1.174 121.639 120.400 0.109 0.000 2.103 77 K HA 0.116 4.436 4.320 -0.001 0.000 0.204 77 K C 1.693 178.343 176.600 0.082 0.000 1.052 77 K CA 1.337 57.676 56.287 0.088 0.000 0.945 77 K CB -1.526 31.016 32.500 0.069 0.000 0.722 77 K HN 0.844 nan 8.250 nan 0.000 0.443 78 T N -3.036 111.568 114.554 0.084 0.000 2.748 78 T HA 0.467 4.817 4.350 -0.001 0.000 0.304 78 T C 1.508 176.256 174.700 0.080 0.000 1.041 78 T CA -0.064 62.080 62.100 0.074 0.000 1.033 78 T CB 1.320 70.231 68.868 0.073 0.000 0.995 78 T HN 0.380 nan 8.240 nan 0.000 0.536 79 A N 0.383 123.243 122.820 0.068 0.000 1.929 79 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 79 A C 2.227 179.864 177.584 0.088 0.000 1.176 79 A CA 1.216 53.296 52.037 0.072 0.000 0.628 79 A CB -0.955 18.079 19.000 0.056 0.000 0.816 79 A HN 0.894 nan 8.150 nan 0.000 0.444 80 E N -0.026 120.215 120.200 0.069 0.000 2.077 80 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 80 E C 2.060 178.690 176.600 0.050 0.000 0.989 80 E CA 1.328 57.759 56.400 0.052 0.000 0.800 80 E CB -0.573 29.133 29.700 0.010 0.000 0.746 80 E HN 0.547 nan 8.360 nan 0.000 0.452 81 G N 0.465 109.300 108.800 0.059 0.000 2.403 81 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 81 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 81 G C 1.453 176.436 174.900 0.138 0.000 1.154 81 G CA 0.570 45.710 45.100 0.067 0.000 0.784 81 G HN 0.140 nan 8.290 nan 0.000 0.538 82 K N 0.069 120.582 120.400 0.188 0.000 2.057 82 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 82 K C 2.350 179.152 176.600 0.335 0.000 1.049 82 K CA 1.330 57.807 56.287 0.317 0.000 0.931 82 K CB -0.090 32.549 32.500 0.231 0.000 0.714 82 K HN 0.446 nan 8.250 nan 0.000 0.440 83 E N 0.512 120.846 120.200 0.223 0.000 2.107 83 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 83 E C 0.338 177.083 176.600 0.241 0.000 0.982 83 E CA 0.378 56.914 56.400 0.227 0.000 0.809 83 E CB 0.323 30.149 29.700 0.208 0.000 0.756 83 E HN -0.048 nan 8.360 nan 0.000 0.459 87 K N 1.065 121.538 120.400 0.121 0.000 2.097 87 K HA 0.002 4.322 4.320 -0.001 0.000 0.206 87 K C 2.070 178.703 176.600 0.055 0.000 1.049 87 K CA 1.392 57.732 56.287 0.089 0.000 0.933 87 K CB 0.070 32.641 32.500 0.118 0.000 0.717 87 K HN 0.195 nan 8.250 nan 0.000 0.442 88 L N 0.792 122.039 121.223 0.039 0.000 2.027 88 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 88 L C 2.345 179.215 176.870 0.001 0.000 1.074 88 L CA 1.138 55.982 54.840 0.007 0.000 0.745 88 L CB -0.369 41.675 42.059 -0.025 0.000 0.898 88 L HN 0.161 nan 8.230 nan 0.000 0.433 89 I N -0.473 120.094 120.570 -0.005 0.000 2.264 89 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 89 I C 2.703 178.834 176.117 0.023 0.000 1.111 89 I CA 1.314 62.621 61.300 0.011 0.000 1.382 89 I CB -0.339 37.661 38.000 0.000 0.000 1.060 89 I HN 0.235 nan 8.210 nan 0.000 0.418 90 R N 0.403 120.918 120.500 0.025 0.000 2.120 90 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 90 R C 1.831 178.140 176.300 0.015 0.000 1.123 90 R CA 0.993 57.105 56.100 0.021 0.000 0.975 90 R CB -0.092 30.224 30.300 0.027 0.000 0.866 90 R HN 0.353 nan 8.270 nan 0.000 0.446 91 E N -0.040 120.168 120.200 0.013 0.000 2.447 91 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 91 E C 0.229 176.831 176.600 0.003 0.000 1.028 91 E CA 0.113 56.516 56.400 0.006 0.000 0.876 91 E CB 0.467 30.170 29.700 0.004 0.000 0.885 91 E HN 0.207 nan 8.360 nan 0.000 0.500 92 A N 1.236 124.061 122.820 0.007 0.000 2.322 92 A HA 0.163 4.483 4.320 -0.001 0.000 0.269 92 A C 0.629 178.224 177.584 0.018 0.000 1.094 92 A CA -0.281 51.758 52.037 0.005 0.000 0.807 92 A CB 0.593 19.594 19.000 0.002 0.000 1.047 92 A HN -0.113 nan 8.150 nan 0.000 0.487 93 D N 0.101 120.507 120.400 0.010 0.000 2.323 93 D HA 0.207 4.847 4.640 -0.001 0.000 0.218 93 D C 0.033 176.351 176.300 0.031 0.000 0.973 93 D CA 1.221 55.234 54.000 0.021 0.000 0.890 93 D CB 0.354 41.158 40.800 0.007 0.000 1.011 93 D HN 0.509 nan 8.370 nan 0.000 0.499 94 I N 1.060 121.634 120.570 0.007 0.000 2.722 94 I HA 0.314 4.483 4.170 -0.001 0.000 0.295 94 I C -1.163 174.927 176.117 -0.044 0.000 1.161 94 I CA -0.752 60.542 61.300 -0.009 0.000 1.032 94 I CB 3.373 41.356 38.000 -0.028 0.000 1.244 94 I HN -0.213 nan 8.210 nan 0.000 0.421 95 L N 6.732 127.899 121.223 -0.094 0.000 2.381 95 L HA 0.767 5.106 4.340 -0.001 0.000 0.274 95 L C -1.572 175.090 176.870 -0.347 0.000 0.988 95 L CA -0.537 54.203 54.840 -0.166 0.000 0.824 95 L CB 1.819 43.777 42.059 -0.169 0.000 1.263 95 L HN 0.355 nan 8.230 nan 0.000 0.410 96 V N 3.448 123.224 119.914 -0.230 0.000 2.656 96 V HA 0.656 4.775 4.120 -0.001 0.000 0.307 96 V C -0.984 174.989 176.094 -0.202 0.000 1.051 96 V CA -0.478 61.666 62.300 -0.260 0.000 0.893 96 V CB 1.932 33.645 31.823 -0.182 0.000 0.999 96 V HN 0.866 nan 8.190 nan 0.000 0.426 97 E N 2.644 122.683 120.200 -0.269 0.000 2.390 97 E HA 0.565 4.914 4.350 -0.001 0.000 0.277 97 E C -0.863 175.571 176.600 -0.277 0.000 0.939 97 E CA -0.881 55.337 56.400 -0.303 0.000 0.769 97 E CB 1.635 31.200 29.700 -0.226 0.000 1.251 97 E HN 0.514 nan 8.360 nan 0.000 0.450 98 N N 1.833 120.275 118.700 -0.430 0.000 2.598 98 N HA 0.178 4.918 4.740 -0.001 0.000 0.295 98 N C -1.310 174.001 175.510 -0.332 0.000 1.729 98 N CA -0.497 52.373 53.050 -0.299 0.000 0.877 98 N CB -0.561 37.760 38.487 -0.276 0.000 1.405 98 N HN 0.358 nan 8.380 nan 0.000 0.491 99 F N 1.159 121.036 119.950 -0.120 0.000 2.490 99 F HA 0.153 4.680 4.527 -0.001 0.000 0.336 99 F C 1.815 177.533 175.800 -0.136 0.000 1.178 99 F CA 0.003 57.923 58.000 -0.132 0.000 1.301 99 F CB 0.496 39.472 39.000 -0.041 0.000 1.175 99 F HN 0.030 nan 8.300 nan 0.000 0.593 100 H N 2.021 121.215 119.070 0.206 0.000 2.757 100 H HA 0.045 4.601 4.556 -0.001 0.000 0.370 100 H C -1.326 174.075 175.328 0.121 0.000 1.172 100 H CA -1.320 54.793 56.048 0.107 0.000 1.426 100 H CB 0.263 30.079 29.762 0.091 0.000 1.438 100 H HN 0.301 nan 8.280 nan 0.000 0.612 101 P HA -0.140 nan 4.420 nan 0.000 0.217 101 P C 0.687 178.063 177.300 0.127 0.000 1.148 101 P CA 1.435 64.634 63.100 0.165 0.000 0.834 101 P CB 0.159 31.954 31.700 0.158 0.000 0.783 109 F N 3.230 123.262 119.950 0.138 0.000 2.462 109 F HA 0.375 4.902 4.527 -0.001 0.000 0.354 109 F C 1.487 177.416 175.800 0.215 0.000 1.192 109 F CA -0.454 57.711 58.000 0.274 0.000 1.173 109 F CB 0.532 39.687 39.000 0.259 0.000 1.402 109 F HN 0.187 nan 8.300 nan 0.000 0.595 110 T N -1.273 113.464 114.554 0.304 0.000 2.816 110 T HA -0.025 4.324 4.350 -0.001 0.000 0.282 110 T C 1.145 176.004 174.700 0.265 0.000 0.993 110 T CA -0.766 61.467 62.100 0.223 0.000 0.994 110 T CB 0.933 69.878 68.868 0.128 0.000 1.025 110 T HN 0.765 nan 8.240 nan 0.000 0.529 111 W N 1.213 122.486 121.300 -0.045 0.000 2.350 111 W HA -0.182 4.477 4.660 -0.002 0.000 0.289 111 W C 1.388 177.896 176.519 -0.019 0.000 1.215 111 W CA 1.219 58.493 57.345 -0.118 0.000 1.236 111 W CB 0.087 29.388 29.460 -0.265 0.000 1.130 111 W HN 0.770 nan 8.180 nan 0.000 0.541 112 E N -0.514 119.627 120.200 -0.098 0.000 2.028 112 E HA -0.289 4.060 4.350 -0.001 0.000 0.191 112 E C 2.007 178.530 176.600 -0.128 0.000 0.988 112 E CA 1.776 58.051 56.400 -0.208 0.000 0.799 112 E CB -1.452 28.208 29.700 -0.066 0.000 0.755 112 E HN 0.595 nan 8.360 nan 0.000 0.447 113 H N 0.998 120.020 119.070 -0.079 0.000 2.353 113 H HA -0.019 4.536 4.556 -0.001 0.000 0.300 113 H C 2.240 177.568 175.328 -0.000 0.000 1.090 113 H CA 1.151 57.181 56.048 -0.031 0.000 1.327 113 H CB 0.007 29.775 29.762 0.009 0.000 1.383 113 H HN 0.063 nan 8.280 nan 0.000 0.508 114 I N 1.032 121.529 120.570 -0.122 0.000 2.208 114 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 114 I C 2.537 178.533 176.117 -0.202 0.000 1.097 114 I CA 1.462 62.695 61.300 -0.112 0.000 1.363 114 I CB -0.311 37.817 38.000 0.212 0.000 1.051 114 I HN 0.430 nan 8.210 nan 0.000 0.413 115 Q N -0.073 119.487 119.800 -0.399 0.000 2.167 115 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 115 Q C 2.240 178.108 176.000 -0.220 0.000 0.970 115 Q CA 1.549 57.117 55.803 -0.392 0.000 0.855 115 Q CB -0.141 28.239 28.738 -0.598 0.000 0.911 115 Q HN 0.431 nan 8.270 nan 0.000 0.438 116 E N 0.930 121.016 120.200 -0.190 0.000 2.106 116 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 116 E C 1.744 178.295 176.600 -0.083 0.000 0.984 116 E CA 0.817 57.156 56.400 -0.100 0.000 0.806 116 E CB -0.245 29.441 29.700 -0.023 0.000 0.750 116 E HN 0.496 nan 8.360 nan 0.000 0.458 117 I N 0.417 120.903 120.570 -0.139 0.000 2.333 117 I HA 0.034 4.204 4.170 -0.001 0.000 0.246 117 I C 1.303 177.387 176.117 -0.055 0.000 1.106 117 I CA 0.891 62.129 61.300 -0.104 0.000 1.411 117 I CB 0.157 38.042 38.000 -0.193 0.000 1.082 117 I HN 0.147 nan 8.210 nan 0.000 0.420 118 N N 0.240 118.905 118.700 -0.059 0.000 2.640 118 N HA 0.200 4.939 4.740 -0.001 0.000 0.262 118 N C -2.264 173.232 175.510 -0.024 0.000 1.174 118 N CA -1.653 51.385 53.050 -0.020 0.000 0.791 118 N CB 1.345 39.841 38.487 0.014 0.000 1.279 118 N HN -0.204 nan 8.380 nan 0.000 0.535 119 P HA 0.038 nan 4.420 nan 0.000 0.228 119 P C 0.649 177.952 177.300 0.004 0.000 1.151 119 P CA 0.948 64.024 63.100 -0.041 0.000 0.770 119 P CB 0.358 32.034 31.700 -0.041 0.000 0.786 120 R N -1.566 118.948 120.500 0.023 0.000 2.312 120 R HA 0.201 4.541 4.340 -0.001 0.000 0.205 120 R C 0.747 177.097 176.300 0.084 0.000 0.904 120 R CA -0.347 55.779 56.100 0.043 0.000 1.052 120 R CB -0.200 30.114 30.300 0.025 0.000 1.014 120 R HN 0.227 nan 8.270 nan 0.000 0.503 121 L N 1.915 123.207 121.223 0.115 0.000 2.410 121 L HA 0.216 4.556 4.340 -0.001 0.000 0.273 121 L C -0.495 176.543 176.870 0.280 0.000 1.152 121 L CA 0.099 55.044 54.840 0.176 0.000 0.855 121 L CB 0.599 42.777 42.059 0.199 0.000 1.129 121 L HN 0.007 nan 8.230 nan 0.000 0.463 122 I N 5.513 126.206 120.570 0.206 0.000 2.312 122 I HA 0.177 4.347 4.170 -0.001 0.000 0.290 122 I C -0.702 175.511 176.117 0.159 0.000 1.008 122 I CA -0.253 61.163 61.300 0.192 0.000 1.226 122 I CB 1.103 39.169 38.000 0.109 0.000 1.371 122 I HN 0.455 nan 8.210 nan 0.000 0.468 123 F N 5.829 125.743 119.950 -0.061 0.000 2.391 123 F HA 0.648 5.175 4.527 0.000 0.000 0.359 123 F C 0.564 176.244 175.800 -0.199 0.000 1.122 123 F CA -0.623 57.271 58.000 -0.177 0.000 1.120 123 F CB 1.084 39.786 39.000 -0.497 0.000 1.142 123 F HN 0.367 nan 8.300 nan 0.000 0.483 124 G N 3.356 112.058 108.800 -0.163 0.000 2.368 124 G HA2 0.473 4.432 3.960 -0.001 0.000 0.320 124 G HA3 0.473 4.432 3.960 -0.001 0.000 0.320 124 G C -1.425 173.423 174.900 -0.086 0.000 1.158 124 G CA -0.599 44.457 45.100 -0.074 0.000 0.912 124 G HN 0.697 nan 8.290 nan 0.000 0.456 125 S N 2.052 117.778 115.700 0.042 0.000 2.557 125 S HA 0.652 5.121 4.470 -0.001 0.000 0.291 125 S C -0.624 173.975 174.600 -0.002 0.000 1.116 125 S CA -0.718 57.517 58.200 0.059 0.000 0.992 125 S CB 0.843 64.173 63.200 0.217 0.000 1.028 125 S HN 0.452 nan 8.310 nan 0.000 0.484 126 I N 4.670 125.213 120.570 -0.045 0.000 2.404 126 I HA 0.559 4.729 4.170 -0.001 0.000 0.293 126 I C -0.123 175.956 176.117 -0.063 0.000 0.992 126 I CA -0.724 60.535 61.300 -0.068 0.000 1.149 126 I CB 1.559 39.495 38.000 -0.106 0.000 1.315 126 I HN 0.463 nan 8.210 nan 0.000 0.446 127 K N 3.156 123.522 120.400 -0.058 0.000 2.466 127 K HA 0.444 4.763 4.320 -0.001 0.000 0.260 127 K C 0.647 177.179 176.600 -0.113 0.000 1.011 127 K CA -0.653 55.610 56.287 -0.039 0.000 0.871 127 K CB 1.732 34.250 32.500 0.029 0.000 1.404 127 K HN 0.658 nan 8.250 nan 0.000 0.450 128 G N 0.114 108.841 108.800 -0.122 0.000 2.408 128 G HA2 0.030 3.989 3.960 -0.001 0.000 0.215 128 G HA3 0.030 3.989 3.960 -0.001 0.000 0.215 128 G C 0.039 174.476 174.900 -0.772 0.000 1.156 128 G CA 0.849 45.683 45.100 -0.444 0.000 0.793 128 G HN 0.306 nan 8.290 nan 0.000 0.535 129 F N -0.381 119.592 119.950 0.039 0.000 2.629 129 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 129 F C -0.500 175.326 175.800 0.044 0.000 1.081 129 F CA -1.410 56.623 58.000 0.055 0.000 0.954 129 F CB 1.214 40.286 39.000 0.120 0.000 1.337 129 F HN -0.223 nan 8.300 nan 0.000 0.474 130 D N 0.734 121.279 120.400 0.242 0.000 2.378 130 D HA -0.015 4.625 4.640 -0.001 0.000 0.238 130 D C 1.098 177.473 176.300 0.125 0.000 1.180 130 D CA 0.208 54.288 54.000 0.134 0.000 0.895 130 D CB 0.753 41.614 40.800 0.102 0.000 1.192 130 D HN 0.745 nan 8.370 nan 0.000 0.438 131 E N 0.259 120.504 120.200 0.074 0.000 2.118 131 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 131 E C 1.500 178.127 176.600 0.044 0.000 0.992 131 E CA 1.208 57.641 56.400 0.055 0.000 0.804 131 E CB 0.096 29.814 29.700 0.030 0.000 0.741 131 E HN 0.642 nan 8.360 nan 0.000 0.458 132 C N 0.252 119.576 119.300 0.040 0.000 2.673 132 C HA 0.371 4.830 4.460 -0.001 0.000 0.274 132 C C 1.262 176.259 174.990 0.012 0.000 1.276 132 C CA -0.620 58.410 59.018 0.020 0.000 1.701 132 C CB -1.185 26.565 27.740 0.016 0.000 1.836 132 C HN 0.146 nan 8.230 nan 0.000 0.596 133 S N 2.482 118.206 115.700 0.040 0.000 2.580 133 S HA 0.364 4.833 4.470 -0.001 0.000 0.274 133 S C -0.615 173.925 174.600 -0.100 0.000 1.329 133 S CA -0.669 57.543 58.200 0.020 0.000 1.036 133 S CB 0.994 64.286 63.200 0.154 0.000 0.919 133 S HN 0.464 nan 8.310 nan 0.000 0.515 134 P HA -0.012 nan 4.420 nan 0.000 0.233 134 P C 0.033 177.019 177.300 -0.523 0.000 1.167 134 P CA 0.983 63.837 63.100 -0.410 0.000 0.770 134 P CB -0.150 31.220 31.700 -0.550 0.000 0.837 135 Y N -1.285 118.802 120.300 -0.355 0.000 2.524 135 Y HA 0.122 4.672 4.550 0.001 0.000 0.266 135 Y C 2.329 178.008 175.900 -0.368 0.000 1.180 135 Y CA -0.402 57.332 58.100 -0.610 0.000 1.244 135 Y CB -0.474 37.040 38.460 -1.576 0.000 1.125 135 Y HN -0.246 nan 8.280 nan 0.000 0.524 136 V N 1.331 121.237 119.914 -0.013 0.000 2.370 136 V HA -0.350 3.769 4.120 -0.001 0.000 0.252 136 V C 1.414 177.601 176.094 0.156 0.000 1.068 136 V CA 2.437 64.813 62.300 0.127 0.000 1.061 136 V CB -0.107 31.758 31.823 0.070 0.000 0.656 136 V HN 0.561 nan 8.190 nan 0.000 0.455 137 N N -0.413 118.343 118.700 0.093 0.000 2.280 137 N HA 0.118 4.858 4.740 -0.001 0.000 0.192 137 N C 0.084 175.672 175.510 0.130 0.000 1.109 137 N CA 0.156 53.268 53.050 0.104 0.000 0.855 137 N CB 0.741 39.262 38.487 0.057 0.000 0.974 137 N HN 0.371 nan 8.380 nan 0.000 0.482 138 V N 2.040 122.054 119.914 0.167 0.000 2.488 138 V HA 0.091 4.211 4.120 -0.001 0.000 0.277 138 V C 0.736 177.008 176.094 0.296 0.000 1.046 138 V CA -0.574 61.845 62.300 0.199 0.000 0.986 138 V CB 0.982 32.904 31.823 0.164 0.000 0.989 138 V HN -0.003 nan 8.190 nan 0.000 0.475 139 K N 3.086 123.601 120.400 0.191 0.000 2.355 139 K HA 0.576 4.895 4.320 -0.001 0.000 0.270 139 K C -0.067 176.666 176.600 0.221 0.000 1.003 139 K CA 0.077 56.456 56.287 0.153 0.000 0.957 139 K CB 0.742 33.215 32.500 -0.046 0.000 0.939 139 K HN 0.850 nan 8.250 nan 0.000 0.482 140 A N 2.692 125.606 122.820 0.157 0.000 2.422 140 A HA 0.572 4.892 4.320 -0.001 0.000 0.302 140 A C -1.785 175.754 177.584 -0.074 0.000 1.041 140 A CA -0.642 51.445 52.037 0.083 0.000 0.708 140 A CB 0.683 19.630 19.000 -0.088 0.000 1.257 140 A HN 0.597 nan 8.150 nan 0.000 0.414 141 Y N -0.024 120.315 120.300 0.065 0.000 2.598 141 Y HA 0.454 5.003 4.550 -0.001 0.000 0.340 141 Y C 1.525 177.434 175.900 0.015 0.000 1.038 141 Y CA -0.034 58.104 58.100 0.063 0.000 1.100 141 Y CB 1.566 40.071 38.460 0.075 0.000 1.281 141 Y HN 0.958 nan 8.280 nan 0.000 0.488 142 E N 1.050 121.346 120.200 0.159 0.000 2.239 142 E HA -0.361 3.988 4.350 -0.001 0.000 0.240 142 E C 1.116 177.745 176.600 0.049 0.000 1.079 142 E CA 2.757 59.203 56.400 0.075 0.000 0.991 142 E CB -0.279 29.473 29.700 0.087 0.000 0.863 142 E HN 0.724 nan 8.360 nan 0.000 0.491 143 N N -0.619 118.124 118.700 0.071 0.000 2.396 143 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 143 N C 1.805 177.338 175.510 0.039 0.000 1.028 143 N CA 1.083 54.158 53.050 0.042 0.000 0.893 143 N CB -0.091 38.419 38.487 0.038 0.000 0.967 143 N HN 0.128 nan 8.380 nan 0.000 0.440 144 V N 1.461 121.414 119.914 0.065 0.000 2.343 144 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 144 V C 2.441 178.539 176.094 0.006 0.000 1.051 144 V CA 1.796 64.133 62.300 0.061 0.000 1.036 144 V CB -0.879 31.014 31.823 0.117 0.000 0.654 144 V HN 0.270 nan 8.190 nan 0.000 0.451 145 A N -1.047 121.741 122.820 -0.054 0.000 1.930 145 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 145 A C 2.184 179.728 177.584 -0.067 0.000 1.175 145 A CA 1.698 53.657 52.037 -0.130 0.000 0.627 145 A CB -0.456 18.439 19.000 -0.176 0.000 0.815 145 A HN 0.602 nan 8.150 nan 0.000 0.443 146 Q N -0.811 118.969 119.800 -0.033 0.000 2.170 146 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 146 Q C 2.385 178.382 176.000 -0.006 0.000 0.976 146 Q CA 1.248 57.040 55.803 -0.018 0.000 0.858 146 Q CB -0.303 28.430 28.738 -0.008 0.000 0.907 146 Q HN 0.710 nan 8.270 nan 0.000 0.433 147 A N 0.768 123.588 122.820 0.001 0.000 1.872 147 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 147 A C 2.208 179.796 177.584 0.007 0.000 1.187 147 A CA 1.353 53.395 52.037 0.008 0.000 0.614 147 A CB -0.533 18.474 19.000 0.011 0.000 0.826 147 A HN 0.367 nan 8.150 nan 0.000 0.442 148 A N -0.757 122.065 122.820 0.004 0.000 2.066 148 A HA 0.260 4.580 4.320 -0.001 0.000 0.218 148 A C 2.105 179.712 177.584 0.037 0.000 1.157 148 A CA 1.463 53.511 52.037 0.019 0.000 0.670 148 A CB -0.822 18.235 19.000 0.094 0.000 0.804 148 A HN 0.697 nan 8.150 nan 0.000 0.453 149 G N -2.112 106.693 108.800 0.008 0.000 2.880 149 G HA2 0.359 4.319 3.960 -0.001 0.000 0.209 149 G HA3 0.359 4.319 3.960 -0.001 0.000 0.209 149 G C 1.124 176.032 174.900 0.013 0.000 1.157 149 G CA 0.564 45.665 45.100 0.003 0.000 0.779 149 G HN 1.560 nan 8.290 nan 0.000 0.539 150 G N -0.796 108.017 108.800 0.021 0.000 2.194 150 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.236 150 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.236 150 G C 1.376 176.293 174.900 0.028 0.000 0.987 150 G CA 1.019 46.137 45.100 0.030 0.000 0.635 150 G HN 1.058 nan 8.290 nan 0.000 0.520 151 A N 0.788 123.617 122.820 0.015 0.000 1.855 151 A HA 0.481 4.801 4.320 -0.001 0.000 0.215 151 A C 2.865 180.457 177.584 0.013 0.000 1.191 151 A CA 2.960 55.003 52.037 0.010 0.000 0.613 151 A CB -1.057 17.941 19.000 -0.003 0.000 0.829 151 A HN 1.771 nan 8.150 nan 0.000 0.442 152 A N -0.542 122.285 122.820 0.013 0.000 1.892 152 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 152 A C 2.508 180.108 177.584 0.028 0.000 1.188 152 A CA 2.458 54.504 52.037 0.015 0.000 0.631 152 A CB -1.147 17.863 19.000 0.015 0.000 0.822 152 A HN 0.679 nan 8.150 nan 0.000 0.447 153 S N -0.545 115.178 115.700 0.038 0.000 2.383 153 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 153 S C 1.743 176.387 174.600 0.073 0.000 1.030 153 S CA 2.346 60.579 58.200 0.055 0.000 1.002 153 S CB -0.565 62.670 63.200 0.058 0.000 0.829 153 S HN 0.838 nan 8.310 nan 0.000 0.467 154 T N -1.641 112.954 114.554 0.068 0.000 3.134 154 T HA 0.328 4.677 4.350 -0.001 0.000 0.260 154 T C 0.193 174.926 174.700 0.055 0.000 1.027 154 T CA -0.337 61.818 62.100 0.092 0.000 0.913 154 T CB 0.327 69.258 68.868 0.105 0.000 1.046 154 T HN 0.154 nan 8.240 nan 0.000 0.553 155 T N 1.757 116.322 114.554 0.019 0.000 2.792 155 T HA 0.699 5.049 4.350 -0.001 0.000 0.280 155 T C 0.420 175.091 174.700 -0.049 0.000 0.990 155 T CA 0.160 62.242 62.100 -0.031 0.000 0.960 155 T CB 1.273 70.120 68.868 -0.035 0.000 0.939 155 T HN 0.760 nan 8.240 nan 0.000 0.439 156 G N 2.455 111.177 108.800 -0.129 0.000 2.306 156 G HA2 0.087 4.047 3.960 -0.001 0.000 0.262 156 G HA3 0.087 4.047 3.960 -0.001 0.000 0.262 156 G C -1.534 173.189 174.900 -0.296 0.000 1.263 156 G CA -1.039 43.971 45.100 -0.151 0.000 1.088 156 G HN 0.535 nan 8.290 nan 0.000 0.489 157 F N 0.564 120.398 119.950 -0.193 0.000 2.432 157 F HA 0.525 5.051 4.527 -0.000 0.000 0.329 157 F C 1.560 177.195 175.800 -0.274 0.000 1.076 157 F CA 0.259 58.008 58.000 -0.419 0.000 1.018 157 F CB 1.223 39.795 39.000 -0.714 0.000 1.201 157 F HN 0.750 nan 8.300 nan 0.000 0.489 158 W N -0.044 121.418 121.300 0.271 0.000 2.392 158 W HA -0.090 4.570 4.660 -0.001 0.000 0.279 158 W C 0.812 177.411 176.519 0.134 0.000 1.225 158 W CA 1.018 58.464 57.345 0.168 0.000 1.233 158 W CB -0.854 28.692 29.460 0.143 0.000 1.122 158 W HN 0.400 nan 8.180 nan 0.000 0.561 159 D N -0.398 119.925 120.400 -0.129 0.000 2.463 159 D HA 0.333 4.973 4.640 -0.001 0.000 0.224 159 D C 0.644 176.915 176.300 -0.048 0.000 1.174 159 D CA -0.082 53.920 54.000 0.004 0.000 0.829 159 D CB -0.184 40.626 40.800 0.016 0.000 0.993 159 D HN 0.140 nan 8.370 nan 0.000 0.497 160 G N 0.324 109.106 108.800 -0.031 0.000 2.816 160 G HA2 0.637 4.597 3.960 -0.001 0.000 0.288 160 G HA3 0.637 4.597 3.960 -0.001 0.000 0.288 160 G C -2.899 172.015 174.900 0.023 0.000 1.334 160 G CA -1.519 43.573 45.100 -0.013 0.000 0.978 160 G HN -0.053 nan 8.290 nan 0.000 0.493 161 P HA 0.375 nan 4.420 nan 0.000 0.277 161 P C -2.790 174.528 177.300 0.030 0.000 1.271 161 P CA -1.397 61.719 63.100 0.027 0.000 0.795 161 P CB 0.672 32.383 31.700 0.018 0.000 1.101 162 P HA 0.188 nan 4.420 nan 0.000 0.268 162 P C -0.479 176.831 177.300 0.017 0.000 1.205 162 P CA 0.545 63.662 63.100 0.030 0.000 0.771 162 P CB 0.309 32.028 31.700 0.032 0.000 0.858 163 L N 3.037 124.265 121.223 0.007 0.000 2.346 163 L HA 0.388 4.728 4.340 -0.001 0.000 0.276 163 L C -0.125 176.740 176.870 -0.009 0.000 1.006 163 L CA -1.096 53.742 54.840 -0.004 0.000 0.817 163 L CB 1.934 43.984 42.059 -0.015 0.000 1.272 163 L HN 0.075 nan 8.230 nan 0.000 0.421 164 V N 2.492 122.401 119.914 -0.008 0.000 2.732 164 V HA 0.186 4.306 4.120 -0.001 0.000 0.297 164 V C 0.397 176.480 176.094 -0.019 0.000 1.060 164 V CA 0.092 62.387 62.300 -0.008 0.000 1.038 164 V CB 1.881 33.702 31.823 -0.003 0.000 1.003 164 V HN 0.820 nan 8.190 nan 0.000 0.481 165 S N 3.134 118.822 115.700 -0.020 0.000 2.565 165 S HA 0.574 5.044 4.470 -0.001 0.000 0.290 165 S C 1.018 175.603 174.600 -0.024 0.000 1.150 165 S CA -0.059 58.124 58.200 -0.028 0.000 1.058 165 S CB 1.702 64.884 63.200 -0.030 0.000 1.032 165 S HN 0.951 nan 8.310 nan 0.000 0.510 166 A N 3.847 126.650 122.820 -0.029 0.000 1.969 166 A HA 0.374 4.694 4.320 -0.001 0.000 0.218 166 A C 1.297 178.868 177.584 -0.020 0.000 1.169 166 A CA 1.074 53.095 52.037 -0.026 0.000 0.635 166 A CB -1.168 17.814 19.000 -0.029 0.000 0.810 166 A HN 1.252 nan 8.150 nan 0.000 0.445 167 A N -0.120 122.687 122.820 -0.021 0.000 2.511 167 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 167 A C 0.770 178.349 177.584 -0.007 0.000 1.069 167 A CA 0.257 52.285 52.037 -0.014 0.000 0.763 167 A CB -0.146 18.844 19.000 -0.017 0.000 1.001 167 A HN 1.336 nan 8.150 nan 0.000 0.498 168 A N 3.228 126.048 122.820 -0.000 0.000 3.026 168 A HA 0.401 4.720 4.320 -0.001 0.000 0.272 168 A C 1.047 178.632 177.584 0.003 0.000 1.782 168 A CA -0.300 51.740 52.037 0.005 0.000 1.451 168 A CB -0.914 18.093 19.000 0.013 0.000 1.081 168 A HN 0.856 nan 8.150 nan 0.000 0.611 169 L N 0.624 121.845 121.223 -0.003 0.000 2.131 169 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 169 L C 2.443 179.298 176.870 -0.025 0.000 1.092 169 L CA 1.435 56.271 54.840 -0.007 0.000 0.759 169 L CB -0.249 41.802 42.059 -0.014 0.000 0.903 169 L HN 0.641 nan 8.230 nan 0.000 0.435 170 G N -1.597 107.185 108.800 -0.030 0.000 2.744 170 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.211 170 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.211 170 G C 0.773 175.639 174.900 -0.058 0.000 1.146 170 G CA 0.110 45.175 45.100 -0.059 0.000 0.787 170 G HN 0.227 nan 8.290 nan 0.000 0.534 171 D N -0.084 120.299 120.400 -0.027 0.000 3.061 171 D HA 0.105 4.745 4.640 -0.001 0.000 0.243 171 D C 2.574 178.862 176.300 -0.020 0.000 1.572 171 D CA 0.405 54.388 54.000 -0.029 0.000 1.269 171 D CB -0.395 40.404 40.800 -0.001 0.000 1.023 171 D HN -0.020 nan 8.370 nan 0.000 0.280 172 S N 1.135 116.833 115.700 -0.004 0.000 2.380 172 S HA -0.234 4.235 4.470 -0.001 0.000 0.229 172 S C 1.659 176.269 174.600 0.015 0.000 1.043 172 S CA 1.732 59.929 58.200 -0.006 0.000 1.038 172 S CB -0.479 62.723 63.200 0.003 0.000 0.872 172 S HN 0.265 nan 8.310 nan 0.000 0.456 173 N N 0.932 119.654 118.700 0.037 0.000 2.104 173 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 173 N C 1.510 177.132 175.510 0.186 0.000 1.024 173 N CA 2.200 55.313 53.050 0.104 0.000 0.853 173 N CB -0.630 37.909 38.487 0.087 0.000 1.008 173 N HN 0.318 nan 8.380 nan 0.000 0.424 174 T N -0.680 113.912 114.554 0.063 0.000 2.867 174 T HA 0.074 4.423 4.350 -0.001 0.000 0.268 174 T C 1.045 175.772 174.700 0.045 0.000 1.057 174 T CA 0.960 63.076 62.100 0.027 0.000 1.136 174 T CB -0.816 68.014 68.868 -0.063 0.000 0.874 174 T HN 0.433 nan 8.240 nan 0.000 0.466 178 L N 2.184 123.461 121.223 0.089 0.000 2.056 178 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 178 L C 2.324 179.202 176.870 0.014 0.000 1.078 178 L CA 1.442 56.300 54.840 0.030 0.000 0.749 178 L CB -0.565 41.487 42.059 -0.012 0.000 0.901 178 L HN 0.211 nan 8.230 nan 0.000 0.433 179 L N -0.327 120.898 121.223 0.004 0.000 2.012 179 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 179 L C 2.348 179.243 176.870 0.042 0.000 1.073 179 L CA 1.959 56.806 54.840 0.012 0.000 0.748 179 L CB -0.602 41.461 42.059 0.007 0.000 0.891 179 L HN 0.315 nan 8.230 nan 0.000 0.431 180 I N -0.424 120.163 120.570 0.028 0.000 2.163 180 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 180 I C 2.495 178.632 176.117 0.033 0.000 1.085 180 I CA 1.491 62.807 61.300 0.027 0.000 1.347 180 I CB -1.161 36.832 38.000 -0.012 0.000 1.044 180 I HN 0.462 nan 8.210 nan 0.000 0.408 181 G N 0.906 109.726 108.800 0.034 0.000 2.418 181 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 181 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 181 G C 1.703 176.623 174.900 0.034 0.000 1.158 181 G CA 0.518 45.637 45.100 0.032 0.000 0.771 181 G HN 0.273 nan 8.290 nan 0.000 0.545 182 L N -0.151 121.091 121.223 0.031 0.000 2.046 182 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 182 L C 2.901 179.800 176.870 0.048 0.000 1.077 182 L CA 0.589 55.449 54.840 0.033 0.000 0.747 182 L CB -0.397 41.671 42.059 0.016 0.000 0.896 182 L HN 0.192 nan 8.230 nan 0.000 0.432 183 L N -0.473 120.784 121.223 0.057 0.000 2.093 183 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 183 L C 2.860 179.760 176.870 0.050 0.000 1.085 183 L CA 1.002 55.879 54.840 0.061 0.000 0.755 183 L CB -0.718 41.388 42.059 0.079 0.000 0.904 183 L HN 0.217 nan 8.230 nan 0.000 0.435 184 A N 0.092 122.938 122.820 0.044 0.000 1.969 184 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 184 A C 2.494 180.117 177.584 0.065 0.000 1.169 184 A CA 1.551 53.609 52.037 0.036 0.000 0.635 184 A CB -0.529 18.478 19.000 0.012 0.000 0.810 184 A HN 0.386 nan 8.150 nan 0.000 0.445 185 A N -0.493 122.374 122.820 0.079 0.000 2.014 185 A HA 0.110 4.429 4.320 -0.001 0.000 0.218 185 A C 2.088 179.747 177.584 0.125 0.000 1.163 185 A CA 1.135 53.249 52.037 0.128 0.000 0.652 185 A CB -0.433 18.631 19.000 0.106 0.000 0.808 185 A HN 0.457 nan 8.150 nan 0.000 0.449 186 L N -0.765 120.508 121.223 0.083 0.000 2.109 186 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 186 L C 2.443 179.353 176.870 0.066 0.000 1.086 186 L CA 0.813 55.690 54.840 0.063 0.000 0.760 186 L CB -0.408 41.676 42.059 0.041 0.000 0.910 186 L HN 0.368 nan 8.230 nan 0.000 0.437 187 L N -1.214 120.054 121.223 0.074 0.000 2.093 187 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 187 L C 2.669 179.616 176.870 0.128 0.000 1.085 187 L CA 0.894 55.778 54.840 0.074 0.000 0.755 187 L CB -0.617 41.476 42.059 0.056 0.000 0.904 187 L HN 0.287 nan 8.230 nan 0.000 0.435 188 H N 0.414 119.498 119.070 0.023 0.000 2.357 188 H HA -0.157 4.398 4.556 -0.001 0.000 0.301 188 H C 2.334 177.679 175.328 0.029 0.000 1.082 188 H CA 1.638 57.702 56.048 0.027 0.000 1.342 188 H CB 0.028 29.810 29.762 0.034 0.000 1.389 188 H HN 0.061 nan 8.280 nan 0.000 0.511 189 R N 0.331 120.861 120.500 0.050 0.000 2.159 189 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 189 R C 1.799 178.086 176.300 -0.021 0.000 1.131 189 R CA 1.572 57.659 56.100 -0.021 0.000 0.982 189 R CB -0.016 30.299 30.300 0.023 0.000 0.868 189 R HN 0.221 nan 8.270 nan 0.000 0.453 190 E N 0.219 120.425 120.200 0.010 0.000 2.333 190 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 190 E C 0.982 177.580 176.600 -0.003 0.000 1.007 190 E CA 1.302 57.706 56.400 0.007 0.000 0.845 190 E CB 0.273 29.984 29.700 0.019 0.000 0.766 190 E HN 0.358 nan 8.360 nan 0.000 0.507 191 K N -2.051 118.339 120.400 -0.016 0.000 2.399 191 K HA 0.100 4.419 4.320 -0.001 0.000 0.196 191 K C 1.726 178.288 176.600 -0.065 0.000 1.117 191 K CA 1.012 57.286 56.287 -0.021 0.000 0.965 191 K CB 0.674 33.187 32.500 0.022 0.000 0.983 191 K HN 0.114 nan 8.250 nan 0.000 0.531 192 T N -2.589 111.883 114.554 -0.138 0.000 3.014 192 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 192 T C 1.524 176.171 174.700 -0.087 0.000 1.060 192 T CA 0.521 62.533 62.100 -0.146 0.000 1.040 192 T CB 0.463 69.163 68.868 -0.280 0.000 0.971 192 T HN 0.262 nan 8.240 nan 0.000 0.497 193 G N 1.898 110.657 108.800 -0.067 0.000 2.166 193 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 193 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 193 G C 0.066 174.948 174.900 -0.030 0.000 0.986 193 G CA 0.256 45.334 45.100 -0.037 0.000 0.683 193 G HN 0.718 nan 8.290 nan 0.000 0.527 194 R N -0.504 119.971 120.500 -0.043 0.000 2.750 194 R HA 0.602 4.942 4.340 -0.001 0.000 0.281 194 R C 0.719 177.034 176.300 0.024 0.000 0.972 194 R CA -0.343 55.750 56.100 -0.012 0.000 0.912 194 R CB 1.658 31.947 30.300 -0.018 0.000 1.187 194 R HN 0.235 nan 8.270 nan 0.000 0.464 195 G N 0.343 109.191 108.800 0.081 0.000 2.525 195 G HA2 0.395 4.354 3.960 -0.001 0.000 0.287 195 G HA3 0.395 4.354 3.960 -0.001 0.000 0.287 195 G C -0.589 174.449 174.900 0.229 0.000 1.350 195 G CA -0.086 45.105 45.100 0.152 0.000 1.039 195 G HN 0.631 nan 8.290 nan 0.000 0.513 196 Q N -2.303 117.684 119.800 0.311 0.000 2.869 196 Q HA 0.435 4.774 4.340 -0.001 0.000 0.322 196 Q C -1.335 174.778 176.000 0.189 0.000 0.832 196 Q CA -1.008 55.011 55.803 0.360 0.000 0.791 196 Q CB 1.158 30.039 28.738 0.240 0.000 1.412 196 Q HN 0.486 nan 8.270 nan 0.000 0.483 197 R N 0.613 121.109 120.500 -0.006 0.000 2.346 197 R HA 0.659 4.999 4.340 -0.001 0.000 0.311 197 R C -1.485 174.746 176.300 -0.115 0.000 0.983 197 R CA -0.430 55.466 56.100 -0.341 0.000 0.880 197 R CB 1.798 31.647 30.300 -0.753 0.000 1.100 197 R HN 0.451 nan 8.270 nan 0.000 0.453 198 V N 4.052 123.926 119.914 -0.067 0.000 2.483 198 V HA 0.359 4.479 4.120 -0.001 0.000 0.297 198 V C 0.150 176.236 176.094 -0.014 0.000 1.027 198 V CA -0.666 61.623 62.300 -0.018 0.000 0.855 198 V CB 1.575 33.403 31.823 0.009 0.000 0.995 198 V HN 1.020 nan 8.190 nan 0.000 0.424 204 D N 1.364 121.698 120.400 -0.110 0.000 2.178 204 D HA -0.023 4.617 4.640 -0.001 0.000 0.202 204 D C 1.561 177.733 176.300 -0.213 0.000 0.974 204 D CA 1.382 55.315 54.000 -0.112 0.000 0.841 204 D CB -0.017 40.728 40.800 -0.091 0.000 0.953 204 D HN 0.434 nan 8.370 nan 0.000 0.478 205 A N 0.710 123.353 122.820 -0.296 0.000 1.858 205 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 205 A C 2.554 179.983 177.584 -0.257 0.000 1.190 205 A CA 1.353 53.101 52.037 -0.480 0.000 0.617 205 A CB -0.827 17.966 19.000 -0.346 0.000 0.827 205 A HN 0.136 nan 8.150 nan 0.000 0.443 206 V N -0.156 119.667 119.914 -0.151 0.000 2.295 206 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 206 V C 2.514 178.575 176.094 -0.055 0.000 1.049 206 V CA 2.014 64.266 62.300 -0.079 0.000 1.024 206 V CB -0.901 30.882 31.823 -0.066 0.000 0.648 206 V HN 0.597 nan 8.190 nan 0.000 0.447 207 L N 1.080 122.268 121.223 -0.058 0.000 2.042 207 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 207 L C 2.153 179.010 176.870 -0.021 0.000 1.076 207 L CA 2.438 57.262 54.840 -0.027 0.000 0.749 207 L CB -1.142 40.907 42.059 -0.017 0.000 0.893 207 L HN 0.421 nan 8.230 nan 0.000 0.432 208 N N -0.516 118.156 118.700 -0.048 0.000 2.104 208 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 208 N C 1.737 177.268 175.510 0.036 0.000 1.024 208 N CA 1.745 54.794 53.050 -0.002 0.000 0.853 208 N CB -0.319 38.168 38.487 -0.000 0.000 1.008 208 N HN 0.489 nan 8.380 nan 0.000 0.424 209 L N -0.798 120.444 121.223 0.032 0.000 2.376 209 L HA -0.016 4.323 4.340 -0.001 0.000 0.219 209 L C 0.917 177.801 176.870 0.023 0.000 1.133 209 L CA 0.283 55.148 54.840 0.042 0.000 0.816 209 L CB -0.094 41.991 42.059 0.042 0.000 0.933 209 L HN 0.292 nan 8.230 nan 0.000 0.449 210 C N -0.759 118.551 119.300 0.017 0.000 2.589 210 C HA 0.102 4.561 4.460 -0.001 0.000 0.307 210 C C 2.460 177.466 174.990 0.027 0.000 1.328 210 C CA -0.565 58.466 59.018 0.022 0.000 1.742 210 C CB -1.165 26.587 27.740 0.020 0.000 2.037 210 C HN 0.436 nan 8.230 nan 0.000 0.592 211 R N 1.921 122.437 120.500 0.026 0.000 2.096 211 R HA -0.166 4.173 4.340 -0.001 0.000 0.240 211 R C 2.120 178.437 176.300 0.028 0.000 1.139 211 R CA 2.485 58.599 56.100 0.025 0.000 0.952 211 R CB -0.235 30.080 30.300 0.025 0.000 0.854 211 R HN 0.515 nan 8.270 nan 0.000 0.436 212 V N -0.856 119.078 119.914 0.033 0.000 2.720 212 V HA -0.132 3.988 4.120 -0.001 0.000 0.256 212 V C 1.721 177.851 176.094 0.059 0.000 1.082 212 V CA 1.532 63.857 62.300 0.042 0.000 1.101 212 V CB -0.459 31.391 31.823 0.045 0.000 0.693 212 V HN 0.167 nan 8.190 nan 0.000 0.479 213 K N 0.299 120.736 120.400 0.062 0.000 2.296 213 K HA 0.152 4.472 4.320 -0.001 0.000 0.200 213 K C 1.925 178.553 176.600 0.047 0.000 1.048 213 K CA 1.032 57.366 56.287 0.078 0.000 0.966 213 K CB -0.441 32.107 32.500 0.080 0.000 0.754 213 K HN 0.529 nan 8.250 nan 0.000 0.466 214 L N 1.428 122.670 121.223 0.031 0.000 2.240 214 L HA 0.021 4.360 4.340 -0.001 0.000 0.211 214 L C 2.403 179.275 176.870 0.003 0.000 1.106 214 L CA 1.299 56.149 54.840 0.016 0.000 0.793 214 L CB -0.294 41.774 42.059 0.015 0.000 0.927 214 L HN 0.032 nan 8.230 nan 0.000 0.446 215 R N -0.537 119.968 120.500 0.008 0.000 2.066 215 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 215 R C 1.623 177.909 176.300 -0.023 0.000 1.131 215 R CA 1.821 57.918 56.100 -0.005 0.000 0.955 215 R CB -0.334 29.971 30.300 0.008 0.000 0.851 215 R HN 0.335 nan 8.270 nan 0.000 0.432 216 D N 0.373 120.770 120.400 -0.005 0.000 2.178 216 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 216 D C 1.877 178.117 176.300 -0.100 0.000 0.980 216 D CA 1.030 55.002 54.000 -0.047 0.000 0.842 216 D CB -0.185 40.627 40.800 0.019 0.000 0.948 216 D HN 0.256 nan 8.370 nan 0.000 0.472 217 Q N 0.918 120.685 119.800 -0.055 0.000 2.124 217 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 217 Q C 1.911 177.867 176.000 -0.074 0.000 0.977 217 Q CA 1.471 57.240 55.803 -0.057 0.000 0.850 217 Q CB -0.120 28.607 28.738 -0.018 0.000 0.901 217 Q HN 0.335 nan 8.270 nan 0.000 0.429 218 Q N -0.735 119.025 119.800 -0.066 0.000 2.123 218 Q HA -0.053 4.286 4.340 -0.001 0.000 0.199 218 Q C 2.150 178.083 176.000 -0.111 0.000 0.966 218 Q CA 1.080 56.840 55.803 -0.072 0.000 0.845 218 Q CB 0.005 28.712 28.738 -0.052 0.000 0.907 218 Q HN 0.318 nan 8.270 nan 0.000 0.439 219 R N 0.216 120.633 120.500 -0.138 0.000 2.092 219 R HA -0.118 4.222 4.340 -0.001 0.000 0.231 219 R C 2.228 178.361 176.300 -0.278 0.000 1.119 219 R CA 0.882 56.861 56.100 -0.202 0.000 0.970 219 R CB -0.293 29.881 30.300 -0.209 0.000 0.864 219 R HN 0.143 nan 8.270 nan 0.000 0.440 220 L N 1.313 122.378 121.223 -0.264 0.000 2.056 220 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 220 L C 1.272 178.022 176.870 -0.200 0.000 1.078 220 L CA 1.901 56.566 54.840 -0.292 0.000 0.749 220 L CB -0.347 41.568 42.059 -0.240 0.000 0.901 220 L HN 0.060 nan 8.230 nan 0.000 0.433 221 D N -0.341 119.977 120.400 -0.137 0.000 2.178 221 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 221 D C 2.061 178.301 176.300 -0.101 0.000 0.980 221 D CA 1.433 55.378 54.000 -0.092 0.000 0.842 221 D CB 0.099 40.861 40.800 -0.063 0.000 0.948 221 D HN 0.476 nan 8.370 nan 0.000 0.472 222 K N 0.310 120.629 120.400 -0.134 0.000 2.067 222 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 222 K C 2.043 178.543 176.600 -0.167 0.000 1.048 222 K CA 0.501 56.710 56.287 -0.130 0.000 0.954 222 K CB 0.114 32.537 32.500 -0.128 0.000 0.737 222 K HN 0.056 nan 8.250 nan 0.000 0.444 223 L N -1.034 120.018 121.223 -0.286 0.000 2.357 223 L HA 0.298 4.638 4.340 -0.001 0.000 0.211 223 L C 1.382 178.055 176.870 -0.328 0.000 1.075 223 L CA 0.512 55.105 54.840 -0.411 0.000 0.830 223 L CB 0.235 41.789 42.059 -0.843 0.000 0.996 223 L HN 0.610 nan 8.230 nan 0.000 0.467 224 G N -0.014 108.607 108.800 -0.298 0.000 2.175 224 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 224 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 224 G C 0.026 174.825 174.900 -0.167 0.000 0.982 224 G CA 0.272 45.300 45.100 -0.120 0.000 0.641 224 G HN 0.467 nan 8.290 nan 0.000 0.527 225 Y N -2.365 117.640 120.300 -0.491 0.000 2.624 225 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 225 Y C -1.036 174.297 175.900 -0.945 0.000 1.155 225 Y CA -2.118 55.358 58.100 -1.041 0.000 1.046 225 Y CB 0.937 39.127 38.460 -0.449 0.000 1.316 225 Y HN 0.153 nan 8.280 nan 0.000 0.457 226 L N 3.067 123.638 121.223 -1.087 0.000 2.353 226 L HA 0.383 4.723 4.340 -0.001 0.000 0.270 226 L C 1.142 177.966 176.870 -0.077 0.000 1.003 226 L CA -0.504 54.048 54.840 -0.479 0.000 0.862 226 L CB 1.677 43.414 42.059 -0.536 0.000 1.221 226 L HN 0.891 nan 8.230 nan 0.000 0.430 227 E N 2.288 122.363 120.200 -0.209 0.000 2.114 227 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 227 E C 1.443 178.021 176.600 -0.038 0.000 1.008 227 E CA 1.972 58.099 56.400 -0.455 0.000 0.810 227 E CB 0.426 29.932 29.700 -0.323 0.000 0.739 227 E HN 0.732 nan 8.360 nan 0.000 0.456 228 E N -0.337 119.942 120.200 0.132 0.000 2.478 228 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 228 E C -0.019 176.764 176.600 0.306 0.000 1.045 228 E CA 0.023 56.538 56.400 0.193 0.000 0.868 228 E CB -0.344 29.440 29.700 0.140 0.000 0.885 228 E HN 0.142 nan 8.360 nan 0.000 0.505 229 Y N 2.072 122.520 120.300 0.246 0.000 2.326 229 Y HA 0.133 4.683 4.550 -0.000 0.000 0.333 229 Y C -1.113 174.962 175.900 0.293 0.000 1.240 229 Y CA -1.981 56.306 58.100 0.312 0.000 1.365 229 Y CB 0.562 39.278 38.460 0.428 0.000 1.289 229 Y HN -0.103 nan 8.280 nan 0.000 0.548 230 P HA -0.191 nan 4.420 nan 0.000 0.219 230 P C 0.481 177.760 177.300 -0.034 0.000 1.146 230 P CA 1.437 64.657 63.100 0.200 0.000 0.808 230 P CB 0.399 32.160 31.700 0.102 0.000 0.779 231 Q N -1.724 118.016 119.800 -0.100 0.000 2.437 231 Q HA -0.061 4.279 4.340 -0.001 0.000 0.210 231 Q C 0.626 176.553 176.000 -0.122 0.000 0.972 231 Q CA 0.609 56.186 55.803 -0.376 0.000 0.903 231 Q CB -0.753 27.425 28.738 -0.934 0.000 0.967 231 Q HN 0.385 nan 8.270 nan 0.000 0.486 232 Y N 1.334 121.710 120.300 0.127 0.000 2.320 232 Y HA 0.293 4.843 4.550 -0.001 0.000 0.334 232 Y C -1.946 174.004 175.900 0.085 0.000 1.055 232 Y CA -2.425 55.814 58.100 0.231 0.000 1.143 232 Y CB 1.503 40.193 38.460 0.385 0.000 1.193 232 Y HN -0.049 nan 8.280 nan 0.000 0.477 233 P HA 0.215 nan 4.420 nan 0.000 0.282 233 P C -0.668 176.421 177.300 -0.351 0.000 1.327 233 P CA 0.362 62.941 63.100 -0.868 0.000 0.949 233 P CB 0.534 31.402 31.700 -1.387 0.000 1.445 234 N N -0.250 118.305 118.700 -0.242 0.000 2.353 234 N HA 0.098 4.838 4.740 -0.001 0.000 0.185 234 N C 1.263 176.678 175.510 -0.159 0.000 1.098 234 N CA 0.011 52.956 53.050 -0.175 0.000 0.872 234 N CB 0.267 38.663 38.487 -0.151 0.000 0.970 234 N HN 0.125 nan 8.380 nan 0.000 0.467 235 G N -0.486 108.199 108.800 -0.192 0.000 2.641 235 G HA2 0.453 4.413 3.960 -0.001 0.000 0.239 235 G HA3 0.453 4.413 3.960 -0.001 0.000 0.239 235 G C -0.532 174.243 174.900 -0.209 0.000 1.402 235 G CA -0.202 44.755 45.100 -0.238 0.000 1.046 235 G HN -0.054 nan 8.290 nan 0.000 0.565 236 T N -0.289 114.102 114.554 -0.273 0.000 2.893 236 T HA 0.562 4.912 4.350 -0.001 0.000 0.291 236 T C -1.459 173.059 174.700 -0.303 0.000 1.028 236 T CA -0.069 61.932 62.100 -0.165 0.000 0.995 236 T CB 1.515 70.346 68.868 -0.061 0.000 1.051 236 T HN 0.224 nan 8.240 nan 0.000 0.470 237 F N 0.790 120.774 119.950 0.057 0.000 2.495 237 F HA 0.668 5.195 4.527 -0.001 0.000 0.327 237 F C 0.999 176.825 175.800 0.044 0.000 1.103 237 F CA -0.477 57.556 58.000 0.055 0.000 0.949 237 F CB 1.796 40.836 39.000 0.065 0.000 1.142 237 F HN 0.747 nan 8.300 nan 0.000 0.457 238 G N 0.626 109.558 108.800 0.219 0.000 2.641 238 G HA2 0.170 4.129 3.960 -0.001 0.000 0.239 238 G HA3 0.170 4.129 3.960 -0.001 0.000 0.239 238 G C 0.199 175.172 174.900 0.122 0.000 1.402 238 G CA -0.296 44.887 45.100 0.138 0.000 1.046 238 G HN 0.601 nan 8.290 nan 0.000 0.565 239 D N -0.722 119.727 120.400 0.082 0.000 2.323 239 D HA 0.266 4.906 4.640 -0.001 0.000 0.209 239 D C 0.969 177.296 176.300 0.046 0.000 0.973 239 D CA 0.642 54.675 54.000 0.054 0.000 0.874 239 D CB 0.073 40.899 40.800 0.043 0.000 0.930 239 D HN 0.465 nan 8.370 nan 0.000 0.521 240 A N 0.371 123.230 122.820 0.065 0.000 2.380 240 A HA 0.555 4.875 4.320 -0.001 0.000 0.315 240 A C -0.335 177.295 177.584 0.075 0.000 1.101 240 A CA -0.792 51.280 52.037 0.058 0.000 0.771 240 A CB 1.884 20.921 19.000 0.062 0.000 1.287 240 A HN -0.016 nan 8.150 nan 0.000 0.436 241 V N 3.750 123.694 119.914 0.050 0.000 2.584 241 V HA 0.150 4.269 4.120 -0.001 0.000 0.303 241 V C -1.463 174.716 176.094 0.141 0.000 1.035 241 V CA -0.014 62.316 62.300 0.051 0.000 1.172 241 V CB -0.035 31.818 31.823 0.049 0.000 0.896 241 V HN 0.862 nan 8.190 nan 0.000 0.486 242 P HA 0.401 nan 4.420 nan 0.000 0.283 242 P C -0.674 176.842 177.300 0.360 0.000 1.278 242 P CA -1.019 62.241 63.100 0.266 0.000 0.834 242 P CB 1.168 33.023 31.700 0.257 0.000 1.150 243 R N -0.586 120.099 120.500 0.309 0.000 2.543 243 R HA 0.402 4.742 4.340 -0.001 0.000 0.277 243 R C 1.227 177.768 176.300 0.401 0.000 1.074 243 R CA 0.169 56.427 56.100 0.265 0.000 1.076 243 R CB 0.111 30.508 30.300 0.161 0.000 0.993 243 R HN 0.664 nan 8.270 nan 0.000 0.459 244 G N 1.227 110.189 108.800 0.270 0.000 3.774 244 G HA2 0.339 4.298 3.960 -0.001 0.000 0.287 244 G HA3 0.339 4.298 3.960 -0.001 0.000 0.287 244 G C 0.731 175.808 174.900 0.294 0.000 1.030 244 G CA 0.206 45.517 45.100 0.351 0.000 0.824 244 G HN 0.944 nan 8.290 nan 0.000 0.518 245 G N 1.474 110.164 108.800 -0.184 0.000 2.611 245 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.301 245 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.301 245 G C 0.624 175.085 174.900 -0.732 0.000 1.233 245 G CA 0.279 44.762 45.100 -1.028 0.000 0.993 245 G HN 0.355 nan 8.290 nan 0.000 0.553 246 N N 2.428 120.500 118.700 -1.047 0.000 2.378 246 N HA 0.472 5.212 4.740 -0.001 0.000 0.243 246 N C 0.825 176.137 175.510 -0.330 0.000 1.137 246 N CA 0.735 53.273 53.050 -0.854 0.000 0.862 246 N CB 0.270 38.032 38.487 -1.207 0.000 1.116 246 N HN 0.921 nan 8.380 nan 0.000 0.499 247 A N -0.406 122.448 122.820 0.057 0.000 2.425 247 A HA 0.431 4.751 4.320 -0.001 0.000 0.242 247 A C 1.673 179.358 177.584 0.169 0.000 1.077 247 A CA 0.234 52.447 52.037 0.294 0.000 0.781 247 A CB 0.054 19.175 19.000 0.202 0.000 1.020 247 A HN 0.305 nan 8.150 nan 0.000 0.494 248 G N 0.531 109.469 108.800 0.231 0.000 2.505 248 G HA2 0.145 4.105 3.960 -0.001 0.000 0.220 248 G HA3 0.145 4.105 3.960 -0.001 0.000 0.220 248 G C 1.471 176.404 174.900 0.054 0.000 1.145 248 G CA 1.371 46.587 45.100 0.193 0.000 0.761 248 G HN 2.440 nan 8.290 nan 0.000 0.571 249 G N -1.854 106.946 108.800 0.000 0.000 2.179 249 G HA2 0.173 4.133 3.960 -0.001 0.000 0.260 249 G HA3 0.173 4.133 3.960 -0.001 0.000 0.260 249 G C 0.684 175.599 174.900 0.026 0.000 0.977 249 G CA 1.034 46.121 45.100 -0.022 0.000 0.641 249 G HN 1.658 nan 8.290 nan 0.000 0.533 250 G N -1.668 107.158 108.800 0.044 0.000 3.039 250 G HA2 0.633 4.593 3.960 -0.001 0.000 0.202 250 G HA3 0.633 4.593 3.960 -0.001 0.000 0.202 250 G C 0.895 175.831 174.900 0.060 0.000 1.151 250 G CA 0.732 45.863 45.100 0.052 0.000 0.836 250 G HN 1.215 nan 8.290 nan 0.000 0.598 251 G N -0.802 108.028 108.800 0.051 0.000 3.042 251 G HA2 0.347 4.306 3.960 -0.001 0.000 0.212 251 G HA3 0.347 4.306 3.960 -0.001 0.000 0.212 251 G C 0.164 175.097 174.900 0.054 0.000 1.166 251 G CA 0.340 45.467 45.100 0.046 0.000 0.767 251 G HN 0.223 nan 8.290 nan 0.000 0.546 252 Q N 0.921 120.767 119.800 0.076 0.000 2.339 252 Q HA 0.324 4.664 4.340 -0.001 0.000 0.268 252 Q C -2.697 173.395 176.000 0.153 0.000 1.027 252 Q CA -1.970 53.894 55.803 0.102 0.000 0.759 252 Q CB 2.261 31.061 28.738 0.104 0.000 1.244 252 Q HN 0.059 nan 8.270 nan 0.000 0.464 253 P HA 0.324 nan 4.420 nan 0.000 0.267 253 P C -0.190 177.344 177.300 0.390 0.000 1.200 253 P CA 0.114 63.361 63.100 0.244 0.000 0.772 253 P CB 0.793 32.587 31.700 0.155 0.000 0.855 254 G N 0.375 109.455 108.800 0.466 0.000 2.576 254 G HA2 0.543 4.503 3.960 -0.001 0.000 0.290 254 G HA3 0.543 4.503 3.960 -0.001 0.000 0.290 254 G C -2.520 172.350 174.900 -0.050 0.000 1.442 254 G CA -0.457 44.825 45.100 0.303 0.000 0.792 254 G HN 0.523 nan 8.290 nan 0.000 0.491 255 W N -0.004 120.694 121.300 -1.004 0.000 3.059 255 W HA 0.430 5.090 4.660 -0.001 0.000 0.329 255 W C -1.664 174.380 176.519 -0.792 0.000 1.246 255 W CA -0.738 56.054 57.345 -0.922 0.000 1.190 255 W CB 1.484 30.042 29.460 -1.504 0.000 1.423 255 W HN 0.366 nan 8.180 nan 0.000 0.571 256 I N 4.923 125.066 120.570 -0.712 0.000 2.312 256 I HA 0.257 4.426 4.170 -0.001 0.000 0.291 256 I C 0.013 176.137 176.117 0.012 0.000 1.031 256 I CA -0.408 60.726 61.300 -0.277 0.000 1.293 256 I CB 0.306 38.132 38.000 -0.290 0.000 1.403 256 I HN 0.146 nan 8.210 nan 0.000 0.484 257 L N 6.680 127.971 121.223 0.113 0.000 2.317 257 L HA 0.441 4.781 4.340 -0.001 0.000 0.281 257 L C 0.475 177.418 176.870 0.122 0.000 1.024 257 L CA -0.979 53.945 54.840 0.140 0.000 0.810 257 L CB 1.329 43.435 42.059 0.077 0.000 1.240 257 L HN 0.440 nan 8.230 nan 0.000 0.427 258 K N 1.255 121.607 120.400 -0.081 0.000 2.295 258 K HA 0.379 4.698 4.320 -0.001 0.000 0.270 258 K C -0.759 175.663 176.600 -0.296 0.000 1.011 258 K CA -0.409 55.584 56.287 -0.490 0.000 0.953 258 K CB 0.928 32.887 32.500 -0.901 0.000 0.956 258 K HN 0.530 nan 8.250 nan 0.000 0.477 259 C N 1.167 120.305 119.300 -0.270 0.000 2.973 259 C HA 0.312 4.771 4.460 -0.001 0.000 0.329 259 C C -0.080 174.913 174.990 0.005 0.000 1.327 259 C CA -1.037 57.913 59.018 -0.113 0.000 1.632 259 C CB 1.464 29.151 27.740 -0.089 0.000 2.098 259 C HN 0.809 nan 8.230 nan 0.000 0.469 260 K N 0.433 120.830 120.400 -0.005 0.000 2.491 260 K HA 0.341 4.661 4.320 -0.001 0.000 0.279 260 K C 1.044 177.648 176.600 0.007 0.000 1.026 260 K CA 1.586 57.887 56.287 0.024 0.000 1.070 260 K CB -0.294 32.197 32.500 -0.016 0.000 0.887 260 K HN 1.159 nan 8.250 nan 0.000 0.481 261 G N 4.603 113.383 108.800 -0.034 0.000 2.179 261 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 261 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 261 G C 0.670 175.482 174.900 -0.145 0.000 0.990 261 G CA 0.303 45.340 45.100 -0.104 0.000 0.646 261 G HN 0.896 nan 8.290 nan 0.000 0.517 262 W N 1.158 122.348 121.300 -0.183 0.000 2.331 262 W HA -0.035 4.624 4.660 -0.000 0.000 0.291 262 W C 1.200 177.676 176.519 -0.071 0.000 1.214 262 W CA 1.524 58.726 57.345 -0.239 0.000 1.228 262 W CB -0.762 28.395 29.460 -0.504 0.000 1.135 262 W HN 0.405 nan 8.180 nan 0.000 0.537 263 E N 0.571 120.112 120.200 -1.098 0.000 2.153 263 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 263 E C 2.156 178.542 176.600 -0.356 0.000 0.988 263 E CA 2.806 58.630 56.400 -0.959 0.000 0.811 263 E CB -0.403 28.687 29.700 -1.016 0.000 0.746 263 E HN 0.184 nan 8.360 nan 0.000 0.466 264 T N -0.636 113.770 114.554 -0.247 0.000 3.038 264 T HA 0.007 4.356 4.350 -0.001 0.000 0.244 264 T C 0.175 174.858 174.700 -0.028 0.000 1.016 264 T CA 0.104 62.135 62.100 -0.114 0.000 1.098 264 T CB 0.227 69.030 68.868 -0.109 0.000 0.954 264 T HN -0.008 nan 8.240 nan 0.000 0.469 265 D N 2.601 122.999 120.400 -0.004 0.000 2.359 265 D HA 0.188 4.827 4.640 -0.001 0.000 0.230 265 D C -1.605 174.798 176.300 0.172 0.000 1.118 265 D CA -2.418 51.621 54.000 0.065 0.000 0.844 265 D CB 1.839 42.671 40.800 0.053 0.000 1.059 265 D HN 0.061 nan 8.370 nan 0.000 0.493 266 P HA -0.066 nan 4.420 nan 0.000 0.228 266 P C 0.243 177.738 177.300 0.325 0.000 1.151 266 P CA 0.595 63.849 63.100 0.256 0.000 0.770 266 P CB 0.549 32.326 31.700 0.128 0.000 0.786 267 N N -0.414 118.452 118.700 0.276 0.000 2.204 267 N HA 0.139 4.878 4.740 -0.001 0.000 0.219 267 N C 0.342 176.046 175.510 0.323 0.000 1.151 267 N CA -0.100 53.114 53.050 0.273 0.000 0.867 267 N CB 0.590 39.161 38.487 0.140 0.000 1.043 267 N HN 0.045 nan 8.380 nan 0.000 0.516 268 A N 1.075 124.072 122.820 0.296 0.000 3.037 268 A HA 0.389 4.709 4.320 -0.001 0.000 0.272 268 A C -0.899 176.625 177.584 -0.100 0.000 1.723 268 A CA 0.154 52.232 52.037 0.069 0.000 1.413 268 A CB -0.745 18.252 19.000 -0.006 0.000 1.112 268 A HN 0.159 nan 8.150 nan 0.000 0.606 269 Y N -0.485 119.839 120.300 0.038 0.000 2.670 269 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 269 Y C -0.098 175.813 175.900 0.019 0.000 1.185 269 Y CA -1.217 56.900 58.100 0.029 0.000 1.053 269 Y CB 1.547 40.024 38.460 0.029 0.000 1.298 269 Y HN 0.532 nan 8.280 nan 0.000 0.459 270 I N -1.643 119.062 120.570 0.225 0.000 3.095 270 I HA 0.611 4.781 4.170 -0.001 0.000 0.310 270 I C -2.046 174.191 176.117 0.200 0.000 1.196 270 I CA -1.250 60.157 61.300 0.178 0.000 0.985 270 I CB 2.870 40.968 38.000 0.164 0.000 1.250 270 I HN 0.575 nan 8.210 nan 0.000 0.446 271 Y N 3.028 123.389 120.300 0.102 0.000 2.330 271 Y HA 0.585 5.134 4.550 -0.001 0.000 0.336 271 Y C -1.510 174.499 175.900 0.182 0.000 1.036 271 Y CA -0.654 57.502 58.100 0.093 0.000 1.125 271 Y CB 1.405 39.877 38.460 0.021 0.000 1.194 271 Y HN 0.556 nan 8.280 nan 0.000 0.469 272 F N 4.860 124.555 119.950 -0.424 0.000 2.467 272 F HA 0.492 5.018 4.527 -0.001 0.000 0.336 272 F C -0.551 175.198 175.800 -0.084 0.000 1.123 272 F CA -0.402 57.534 58.000 -0.106 0.000 0.964 272 F CB 1.208 40.217 39.000 0.015 0.000 1.136 272 F HN 0.393 nan 8.300 nan 0.000 0.447 273 T N 7.097 121.621 114.554 -0.050 0.000 2.797 273 T HA 0.424 4.774 4.350 -0.001 0.000 0.279 273 T C -0.081 174.720 174.700 0.169 0.000 0.991 273 T CA -0.489 61.713 62.100 0.169 0.000 0.979 273 T CB 1.050 70.017 68.868 0.166 0.000 0.943 273 T HN 0.263 nan 8.240 nan 0.000 0.444 274 I N 3.829 124.621 120.570 0.370 0.000 2.241 274 I HA 0.176 4.346 4.170 -0.001 0.000 0.294 274 I C 0.751 177.011 176.117 0.238 0.000 1.145 274 I CA -0.189 61.336 61.300 0.375 0.000 1.261 274 I CB -0.063 38.139 38.000 0.336 0.000 1.475 274 I HN 0.683 nan 8.210 nan 0.000 0.533 275 Q N 4.266 124.179 119.800 0.188 0.000 2.297 275 Q HA -0.001 4.339 4.340 -0.001 0.000 0.267 275 Q C 1.272 177.372 176.000 0.166 0.000 1.006 275 Q CA 0.113 56.002 55.803 0.142 0.000 0.896 275 Q CB 1.079 29.876 28.738 0.099 0.000 1.186 275 Q HN 0.615 nan 8.270 nan 0.000 0.392 276 E N 2.957 123.225 120.200 0.114 0.000 2.108 276 E HA -0.325 4.025 4.350 -0.001 0.000 0.203 276 E C 0.823 177.503 176.600 0.132 0.000 1.022 276 E CA 2.243 58.698 56.400 0.092 0.000 0.823 276 E CB 0.238 29.965 29.700 0.045 0.000 0.744 276 E HN 0.764 nan 8.360 nan 0.000 0.456 277 Q N -0.394 119.474 119.800 0.114 0.000 2.444 277 Q HA 0.057 4.396 4.340 -0.001 0.000 0.206 277 Q C 0.639 176.720 176.000 0.134 0.000 0.948 277 Q CA 0.534 56.405 55.803 0.113 0.000 0.946 277 Q CB 0.260 29.043 28.738 0.075 0.000 1.027 277 Q HN 0.119 nan 8.270 nan 0.000 0.513 278 N N -0.487 118.313 118.700 0.167 0.000 2.234 278 N HA 0.012 4.751 4.740 -0.001 0.000 0.227 278 N C 0.076 175.713 175.510 0.212 0.000 1.151 278 N CA -0.241 52.900 53.050 0.152 0.000 0.865 278 N CB 0.066 38.619 38.487 0.110 0.000 1.066 278 N HN 0.396 nan 8.380 nan 0.000 0.515 279 W N 0.793 122.137 121.300 0.073 0.000 2.338 279 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 279 W C 1.066 177.643 176.519 0.097 0.000 1.212 279 W CA 1.270 58.669 57.345 0.091 0.000 1.264 279 W CB 0.214 29.723 29.460 0.082 0.000 1.142 279 W HN 0.252 nan 8.180 nan 0.000 0.512 280 E N 0.089 120.275 120.200 -0.024 0.000 2.031 280 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 280 E C 1.814 178.326 176.600 -0.146 0.000 0.994 280 E CA 1.441 57.760 56.400 -0.134 0.000 0.800 280 E CB -0.487 29.218 29.700 0.009 0.000 0.752 280 E HN 0.244 nan 8.360 nan 0.000 0.447 281 N N 0.225 118.909 118.700 -0.028 0.000 2.149 281 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 281 N C 1.854 177.320 175.510 -0.073 0.000 1.019 281 N CA 1.368 54.450 53.050 0.052 0.000 0.857 281 N CB -0.523 38.042 38.487 0.130 0.000 0.997 281 N HN 0.128 nan 8.380 nan 0.000 0.426 282 T N 0.783 115.253 114.554 -0.141 0.000 2.708 282 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 282 T C 2.252 176.723 174.700 -0.381 0.000 1.037 282 T CA 0.979 62.969 62.100 -0.182 0.000 1.146 282 T CB -0.526 68.298 68.868 -0.072 0.000 0.865 282 T HN 0.324 nan 8.240 nan 0.000 0.435 283 C N 1.503 120.452 119.300 -0.586 0.000 2.413 283 C HA -0.069 4.391 4.460 -0.001 0.000 0.276 283 C C 2.734 177.475 174.990 -0.415 0.000 1.248 283 C CA 0.600 59.287 59.018 -0.553 0.000 1.742 283 C CB -0.830 26.574 27.740 -0.560 0.000 2.017 283 C HN 0.598 nan 8.230 nan 0.000 0.481 284 K N 1.109 121.306 120.400 -0.338 0.000 2.057 284 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 284 K C 2.285 178.545 176.600 -0.565 0.000 1.050 284 K CA 1.506 57.624 56.287 -0.280 0.000 0.935 284 K CB -0.357 32.122 32.500 -0.034 0.000 0.715 284 K HN 0.472 nan 8.250 nan 0.000 0.439 285 A N 2.039 124.256 122.820 -1.005 0.000 1.940 285 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 285 A C 2.019 179.253 177.584 -0.584 0.000 1.176 285 A CA 1.478 52.645 52.037 -1.449 0.000 0.631 285 A CB -0.694 17.582 19.000 -1.206 0.000 0.814 285 A HN 0.499 nan 8.150 nan 0.000 0.446 286 I N -4.726 115.582 120.570 -0.437 0.000 3.904 286 I HA 0.491 4.660 4.170 -0.001 0.000 0.333 286 I C 0.993 176.885 176.117 -0.375 0.000 1.361 286 I CA 0.354 61.442 61.300 -0.354 0.000 1.116 286 I CB -0.366 37.471 38.000 -0.270 0.000 1.028 286 I HN 0.317 nan 8.210 nan 0.000 0.398 287 G N 2.687 111.271 108.800 -0.360 0.000 2.295 287 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.287 287 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.287 287 G C 0.086 174.736 174.900 -0.416 0.000 1.055 287 G CA 0.041 44.949 45.100 -0.320 0.000 0.922 287 G HN 0.429 nan 8.290 nan 0.000 0.503 288 K N -0.088 119.998 120.400 -0.522 0.000 3.163 288 K HA 0.232 4.551 4.320 -0.001 0.000 0.186 288 K C -1.245 175.064 176.600 -0.484 0.000 1.111 288 K CA -1.181 54.654 56.287 -0.752 0.000 0.918 288 K CB 1.686 33.349 32.500 -1.395 0.000 1.059 288 K HN 0.289 nan 8.250 nan 0.000 0.558 289 P HA -0.236 nan 4.420 nan 0.000 0.216 289 P C 1.047 178.290 177.300 -0.095 0.000 1.150 289 P CA 1.364 64.360 63.100 -0.173 0.000 0.837 289 P CB 0.328 31.952 31.700 -0.126 0.000 0.786 290 E N -0.843 119.289 120.200 -0.114 0.000 2.209 290 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 290 E C 1.555 178.260 176.600 0.175 0.000 0.993 290 E CA 1.052 57.457 56.400 0.009 0.000 0.819 290 E CB -1.279 28.415 29.700 -0.010 0.000 0.745 290 E HN 0.291 nan 8.360 nan 0.000 0.477 291 W N 1.281 122.502 121.300 -0.131 0.000 2.699 291 W HA 0.199 4.858 4.660 -0.000 0.000 0.249 291 W C 2.107 178.746 176.519 0.200 0.000 1.280 291 W CA -0.352 56.951 57.345 -0.069 0.000 1.345 291 W CB -0.526 28.807 29.460 -0.211 0.000 1.128 291 W HN 0.061 nan 8.180 nan 0.000 0.642 292 I N 0.128 120.861 120.570 0.271 0.000 2.315 292 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 292 I C 2.293 178.575 176.117 0.276 0.000 1.117 292 I CA 2.086 63.532 61.300 0.243 0.000 1.404 292 I CB -0.642 37.409 38.000 0.086 0.000 1.071 292 I HN -0.056 nan 8.210 nan 0.000 0.419 293 T N -3.805 110.878 114.554 0.216 0.000 2.990 293 T HA 0.050 4.399 4.350 -0.001 0.000 0.250 293 T C 0.780 175.591 174.700 0.185 0.000 1.041 293 T CA -0.378 61.826 62.100 0.174 0.000 1.010 293 T CB -0.152 68.786 68.868 0.117 0.000 1.003 293 T HN 0.057 nan 8.240 nan 0.000 0.499 294 D N 3.495 124.040 120.400 0.242 0.000 2.472 294 D HA 0.075 4.714 4.640 -0.001 0.000 0.248 294 D C -1.548 174.883 176.300 0.219 0.000 1.174 294 D CA -1.642 52.509 54.000 0.252 0.000 0.883 294 D CB 1.582 42.609 40.800 0.378 0.000 1.149 294 D HN 0.055 nan 8.370 nan 0.000 0.488 295 P HA -0.123 nan 4.420 nan 0.000 0.217 295 P C 0.780 178.087 177.300 0.010 0.000 1.148 295 P CA 1.451 64.586 63.100 0.059 0.000 0.828 295 P CB 0.164 31.881 31.700 0.029 0.000 0.783 296 A N -2.672 120.145 122.820 -0.005 0.000 2.168 296 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 296 A C 1.121 178.511 177.584 -0.324 0.000 1.152 296 A CA 1.159 53.075 52.037 -0.202 0.000 0.716 296 A CB -1.126 17.647 19.000 -0.378 0.000 0.794 296 A HN 0.225 nan 8.150 nan 0.000 0.465 297 Y N -1.487 118.753 120.300 -0.099 0.000 2.425 297 Y HA 0.052 4.602 4.550 -0.000 0.000 0.261 297 Y C 2.416 178.142 175.900 -0.289 0.000 1.084 297 Y CA 0.284 58.249 58.100 -0.225 0.000 1.248 297 Y CB 0.016 38.401 38.460 -0.125 0.000 1.270 297 Y HN 0.313 nan 8.280 nan 0.000 0.524 298 S N -0.889 114.859 115.700 0.080 0.000 2.507 298 S HA 0.010 4.480 4.470 -0.001 0.000 0.235 298 S C 0.707 175.217 174.600 -0.151 0.000 0.988 298 S CA 0.763 58.998 58.200 0.058 0.000 0.944 298 S CB -0.401 62.886 63.200 0.145 0.000 0.762 298 S HN 0.129 nan 8.310 nan 0.000 0.526 299 T N 0.705 115.116 114.554 -0.239 0.000 2.893 299 T HA 0.738 5.087 4.350 -0.001 0.000 0.291 299 T C 1.140 175.647 174.700 -0.321 0.000 1.028 299 T CA -0.254 61.712 62.100 -0.224 0.000 0.995 299 T CB 1.768 70.566 68.868 -0.117 0.000 1.051 299 T HN 0.155 nan 8.240 nan 0.000 0.470 300 A N 1.006 123.667 122.820 -0.266 0.000 1.877 300 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 300 A C 2.170 179.634 177.584 -0.200 0.000 1.186 300 A CA 2.586 54.468 52.037 -0.260 0.000 0.620 300 A CB -1.330 17.577 19.000 -0.154 0.000 0.822 300 A HN 0.954 nan 8.150 nan 0.000 0.443 301 H N -1.055 117.937 119.070 -0.130 0.000 2.352 301 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 301 H C 2.319 177.595 175.328 -0.088 0.000 1.097 301 H CA 1.790 57.791 56.048 -0.078 0.000 1.311 301 H CB -0.646 29.087 29.762 -0.049 0.000 1.377 301 H HN 0.661 nan 8.280 nan 0.000 0.504 302 A N 0.463 123.202 122.820 -0.134 0.000 2.014 302 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 302 A C 2.550 180.027 177.584 -0.178 0.000 1.163 302 A CA 1.188 53.146 52.037 -0.132 0.000 0.652 302 A CB -0.496 18.422 19.000 -0.137 0.000 0.808 302 A HN 0.629 nan 8.150 nan 0.000 0.449 303 R N -1.252 119.036 120.500 -0.353 0.000 2.093 303 R HA -0.086 4.254 4.340 -0.001 0.000 0.224 303 R C 2.339 178.292 176.300 -0.579 0.000 1.101 303 R CA 1.092 56.803 56.100 -0.649 0.000 0.979 303 R CB -0.275 29.585 30.300 -0.734 0.000 0.877 303 R HN 0.528 nan 8.270 nan 0.000 0.441 304 Q N 1.405 121.025 119.800 -0.299 0.000 2.065 304 Q HA -0.175 4.164 4.340 -0.001 0.000 0.213 304 Q C -0.931 175.011 176.000 -0.096 0.000 1.012 304 Q CA 2.177 57.890 55.803 -0.150 0.000 0.876 304 Q CB -1.321 27.433 28.738 0.025 0.000 0.954 304 Q HN 0.149 nan 8.270 nan 0.000 0.413 305 P HA -0.137 nan 4.420 nan 0.000 0.217 305 P C -0.241 177.078 177.300 0.031 0.000 1.148 305 P CA 2.046 65.142 63.100 -0.006 0.000 0.828 305 P CB -0.197 31.498 31.700 -0.007 0.000 0.783 306 H N -4.361 114.587 119.070 -0.203 0.000 2.665 306 H HA 0.363 4.919 4.556 -0.001 0.000 0.248 306 H C 1.296 176.481 175.328 -0.237 0.000 1.175 306 H CA -0.506 55.429 56.048 -0.188 0.000 0.952 306 H CB -0.891 28.723 29.762 -0.246 0.000 1.883 306 H HN -0.038 nan 8.280 nan 0.000 0.623 307 I N 0.138 120.414 120.570 -0.490 0.000 2.335 307 I HA -0.245 3.925 4.170 -0.001 0.000 0.251 307 I C 0.901 176.604 176.117 -0.691 0.000 1.129 307 I CA 1.308 62.187 61.300 -0.702 0.000 1.402 307 I CB -0.080 37.511 38.000 -0.682 0.000 1.069 307 I HN 0.306 nan 8.210 nan 0.000 0.424 308 F N 0.874 120.676 119.950 -0.246 0.000 2.325 308 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 308 F C 2.121 177.879 175.800 -0.070 0.000 1.090 308 F CA 1.040 58.975 58.000 -0.108 0.000 1.392 308 F CB -0.334 38.593 39.000 -0.121 0.000 1.053 308 F HN 0.144 nan 8.300 nan 0.000 0.521 309 D N 0.253 120.694 120.400 0.069 0.000 2.224 309 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 309 D C 2.327 178.690 176.300 0.104 0.000 0.965 309 D CA 1.060 55.125 54.000 0.108 0.000 0.852 309 D CB -0.118 40.764 40.800 0.137 0.000 0.947 309 D HN 0.308 nan 8.370 nan 0.000 0.494 310 I N -0.226 120.302 120.570 -0.069 0.000 2.406 310 I HA -0.170 3.999 4.170 -0.001 0.000 0.249 310 I C 2.088 178.194 176.117 -0.018 0.000 1.122 310 I CA 0.636 61.915 61.300 -0.035 0.000 1.431 310 I CB -0.196 37.627 38.000 -0.294 0.000 1.087 310 I HN -0.110 nan 8.210 nan 0.000 0.424 311 F N 0.899 120.818 119.950 -0.052 0.000 2.186 311 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 311 F C 2.665 178.446 175.800 -0.031 0.000 1.090 311 F CA 0.765 58.706 58.000 -0.098 0.000 1.307 311 F CB -0.296 38.589 39.000 -0.192 0.000 1.019 311 F HN 0.017 nan 8.300 nan 0.000 0.489 312 A N -0.159 122.783 122.820 0.203 0.000 1.930 312 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 312 A C 1.927 179.582 177.584 0.117 0.000 1.175 312 A CA 1.880 54.001 52.037 0.141 0.000 0.627 312 A CB -0.626 18.452 19.000 0.130 0.000 0.815 312 A HN 0.336 nan 8.150 nan 0.000 0.443 313 E N 0.270 120.561 120.200 0.152 0.000 2.072 313 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 313 E C 1.688 178.333 176.600 0.075 0.000 0.985 313 E CA 1.288 57.772 56.400 0.140 0.000 0.801 313 E CB -0.337 29.528 29.700 0.274 0.000 0.750 313 E HN 0.642 nan 8.360 nan 0.000 0.452 314 I N 0.366 120.968 120.570 0.054 0.000 2.315 314 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 314 I C 2.440 178.571 176.117 0.023 0.000 1.117 314 I CA 1.204 62.488 61.300 -0.028 0.000 1.404 314 I CB -0.244 37.591 38.000 -0.275 0.000 1.071 314 I HN 0.214 nan 8.210 nan 0.000 0.419 315 E N 1.390 121.604 120.200 0.024 0.000 2.204 315 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 315 E C 2.009 178.611 176.600 0.003 0.000 0.989 315 E CA 0.907 57.311 56.400 0.006 0.000 0.824 315 E CB 0.162 29.869 29.700 0.011 0.000 0.756 315 E HN 0.375 nan 8.360 nan 0.000 0.477 316 K N -0.456 119.967 120.400 0.039 0.000 2.152 316 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 316 K C 1.943 178.579 176.600 0.059 0.000 1.048 316 K CA 1.472 57.785 56.287 0.042 0.000 0.933 316 K CB -0.208 32.322 32.500 0.050 0.000 0.721 316 K HN 0.273 nan 8.250 nan 0.000 0.447 317 Y N 1.365 121.645 120.300 -0.033 0.000 2.347 317 Y HA -0.132 4.418 4.550 -0.001 0.000 0.294 317 Y C 2.378 178.268 175.900 -0.016 0.000 1.117 317 Y CA 1.550 59.626 58.100 -0.039 0.000 1.184 317 Y CB -0.500 37.928 38.460 -0.053 0.000 1.047 317 Y HN 0.078 nan 8.280 nan 0.000 0.546 318 T N -1.369 112.991 114.554 -0.323 0.000 2.821 318 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 318 T C 1.873 176.415 174.700 -0.263 0.000 1.046 318 T CA 1.562 63.438 62.100 -0.373 0.000 1.139 318 T CB -1.469 67.335 68.868 -0.105 0.000 0.871 318 T HN 0.313 nan 8.240 nan 0.000 0.454 319 V N -0.484 119.336 119.914 -0.156 0.000 3.241 319 V HA -0.020 4.099 4.120 -0.001 0.000 0.269 319 V C 2.220 178.285 176.094 -0.049 0.000 1.151 319 V CA 1.709 63.974 62.300 -0.058 0.000 1.158 319 V CB -1.717 30.111 31.823 0.008 0.000 0.764 319 V HN 0.443 nan 8.190 nan 0.000 0.508 320 T N 1.556 116.022 114.554 -0.147 0.000 3.014 320 T HA 0.280 4.630 4.350 -0.001 0.000 0.263 320 T C 0.776 175.394 174.700 -0.137 0.000 1.078 320 T CA 1.287 63.311 62.100 -0.127 0.000 1.135 320 T CB -0.181 68.608 68.868 -0.132 0.000 0.895 320 T HN 0.671 nan 8.240 nan 0.000 0.480 321 I N -1.566 118.881 120.570 -0.206 0.000 3.145 321 I HA 0.515 4.685 4.170 -0.001 0.000 0.313 321 I C -0.803 175.266 176.117 -0.080 0.000 1.122 321 I CA -1.566 59.657 61.300 -0.128 0.000 0.987 321 I CB 1.178 39.095 38.000 -0.138 0.000 1.236 321 I HN -0.137 nan 8.210 nan 0.000 0.453 322 D N 2.767 123.155 120.400 -0.020 0.000 2.455 322 D HA -0.021 4.619 4.640 -0.001 0.000 0.241 322 D C 1.182 177.482 176.300 0.000 0.000 1.138 322 D CA 0.060 54.068 54.000 0.013 0.000 0.877 322 D CB 1.489 42.331 40.800 0.070 0.000 1.187 322 D HN 0.716 nan 8.370 nan 0.000 0.451 323 K N 4.087 124.459 120.400 -0.047 0.000 2.127 323 K HA -0.251 4.069 4.320 -0.001 0.000 0.208 323 K C 1.472 178.013 176.600 -0.098 0.000 1.047 323 K CA 1.351 57.581 56.287 -0.096 0.000 0.927 323 K CB -0.340 32.061 32.500 -0.165 0.000 0.716 323 K HN 0.538 nan 8.250 nan 0.000 0.450 324 H N 1.128 120.241 119.070 0.071 0.000 2.423 324 H HA 0.005 4.561 4.556 -0.001 0.000 0.297 324 H C 1.829 177.214 175.328 0.095 0.000 1.075 324 H CA 1.362 57.456 56.048 0.078 0.000 1.342 324 H CB 0.159 29.957 29.762 0.060 0.000 1.395 324 H HN 0.479 nan 8.280 nan 0.000 0.530 325 E N 0.470 120.780 120.200 0.184 0.000 2.230 325 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 325 E C 2.371 179.108 176.600 0.229 0.000 0.987 325 E CA 0.533 57.041 56.400 0.180 0.000 0.841 325 E CB 0.095 29.873 29.700 0.131 0.000 0.783 325 E HN 0.339 nan 8.360 nan 0.000 0.481 326 A N 1.468 124.392 122.820 0.173 0.000 1.902 326 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 326 A C 2.559 180.337 177.584 0.323 0.000 1.181 326 A CA 1.161 53.351 52.037 0.256 0.000 0.623 326 A CB -0.667 18.405 19.000 0.120 0.000 0.818 326 A HN 0.100 nan 8.150 nan 0.000 0.443 327 V N -0.183 119.861 119.914 0.218 0.000 2.358 327 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 327 V C 3.039 179.246 176.094 0.188 0.000 1.047 327 V CA 1.832 64.244 62.300 0.186 0.000 1.035 327 V CB -1.157 30.750 31.823 0.140 0.000 0.658 327 V HN 0.610 nan 8.190 nan 0.000 0.452 328 A N -0.991 121.951 122.820 0.204 0.000 1.972 328 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 328 A C 2.146 179.860 177.584 0.216 0.000 1.169 328 A CA 2.146 54.291 52.037 0.180 0.000 0.635 328 A CB -0.634 18.471 19.000 0.174 0.000 0.810 328 A HN 0.672 nan 8.150 nan 0.000 0.446 329 Y N 0.184 120.600 120.300 0.192 0.000 2.176 329 Y HA 0.019 4.568 4.550 -0.001 0.000 0.291 329 Y C 1.901 177.990 175.900 0.316 0.000 1.122 329 Y CA 1.513 59.758 58.100 0.241 0.000 1.128 329 Y CB -0.383 38.251 38.460 0.291 0.000 1.005 329 Y HN 0.166 nan 8.280 nan 0.000 0.509 330 L N 0.039 121.363 121.223 0.167 0.000 2.046 330 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 330 L C 2.501 179.427 176.870 0.094 0.000 1.077 330 L CA 1.997 56.899 54.840 0.103 0.000 0.747 330 L CB -1.163 41.050 42.059 0.257 0.000 0.896 330 L HN 0.392 nan 8.230 nan 0.000 0.432 331 T N -3.577 111.016 114.554 0.066 0.000 2.977 331 T HA -0.201 4.149 4.350 -0.001 0.000 0.271 331 T C 1.650 176.331 174.700 -0.031 0.000 1.105 331 T CA 0.852 62.965 62.100 0.022 0.000 1.116 331 T CB -0.263 68.621 68.868 0.026 0.000 0.878 331 T HN 0.409 nan 8.240 nan 0.000 0.509 332 Q N -0.077 119.669 119.800 -0.091 0.000 2.291 332 Q HA 0.052 4.392 4.340 -0.001 0.000 0.205 332 Q C 0.654 176.376 176.000 -0.463 0.000 0.970 332 Q CA 0.994 56.617 55.803 -0.299 0.000 0.876 332 Q CB -0.229 28.233 28.738 -0.460 0.000 0.935 332 Q HN 0.662 nan 8.270 nan 0.000 0.455 333 F N 0.120 119.960 119.950 -0.184 0.000 2.668 333 F HA 0.134 4.661 4.527 -0.001 0.000 0.297 333 F C 0.167 175.907 175.800 -0.100 0.000 1.124 333 F CA -0.246 57.665 58.000 -0.147 0.000 1.353 333 F CB 0.358 39.250 39.000 -0.180 0.000 0.992 333 F HN -0.084 nan 8.300 nan 0.000 0.524 334 D N 1.113 121.523 120.400 0.017 0.000 2.911 334 D HA -0.237 4.403 4.640 -0.001 0.000 0.227 334 D C 0.075 176.377 176.300 0.005 0.000 1.164 334 D CA 0.480 54.482 54.000 0.004 0.000 0.782 334 D CB -1.096 39.706 40.800 0.002 0.000 1.094 334 D HN 0.266 nan 8.370 nan 0.000 0.425 335 I N 0.494 121.058 120.570 -0.010 0.000 2.496 335 I HA 0.197 4.367 4.170 -0.001 0.000 0.285 335 I C -1.777 174.266 176.117 -0.123 0.000 1.080 335 I CA -1.640 59.596 61.300 -0.107 0.000 1.404 335 I CB 0.858 38.720 38.000 -0.230 0.000 1.403 335 I HN -0.149 nan 8.210 nan 0.000 0.539 336 P HA 0.159 nan 4.420 nan 0.000 0.280 336 P C -1.021 176.230 177.300 -0.082 0.000 1.300 336 P CA -0.231 62.836 63.100 -0.055 0.000 0.785 336 P CB 0.285 31.983 31.700 -0.003 0.000 0.874 337 C N 1.642 120.925 119.300 -0.030 0.000 3.312 337 C HA 0.959 5.418 4.460 -0.001 0.000 0.332 337 C C -1.267 173.768 174.990 0.074 0.000 1.340 337 C CA -1.018 58.014 59.018 0.024 0.000 1.265 337 C CB 1.246 28.956 27.740 -0.050 0.000 1.563 337 C HN 0.658 nan 8.230 nan 0.000 0.471 338 A N 1.106 123.995 122.820 0.117 0.000 2.597 338 A HA 0.975 5.295 4.320 -0.001 0.000 0.292 338 A C -3.345 174.300 177.584 0.103 0.000 1.057 338 A CA -0.847 51.249 52.037 0.099 0.000 0.674 338 A CB 1.037 20.085 19.000 0.080 0.000 1.278 338 A HN 0.884 nan 8.150 nan 0.000 0.416 339 P HA 0.378 nan 4.420 nan 0.000 0.276 339 P C -0.426 176.901 177.300 0.046 0.000 1.244 339 P CA -0.172 62.935 63.100 0.011 0.000 0.801 339 P CB 1.118 32.719 31.700 -0.165 0.000 1.006 340 V N 3.429 123.382 119.914 0.066 0.000 2.370 340 V HA 0.001 4.121 4.120 -0.001 0.000 0.257 340 V C 0.701 176.829 176.094 0.057 0.000 1.064 340 V CA -0.033 62.307 62.300 0.067 0.000 0.975 340 V CB -0.347 31.527 31.823 0.086 0.000 1.067 340 V HN 0.363 nan 8.190 nan 0.000 0.485 341 L N 5.938 127.193 121.223 0.054 0.000 2.319 341 L HA 0.343 4.682 4.340 -0.001 0.000 0.280 341 L C 0.895 177.798 176.870 0.055 0.000 1.099 341 L CA 0.792 55.674 54.840 0.070 0.000 0.828 341 L CB 1.467 43.571 42.059 0.075 0.000 1.150 341 L HN 0.821 nan 8.230 nan 0.000 0.442 345 E N 1.002 121.232 120.200 0.049 0.000 2.058 345 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 345 E C 1.761 178.385 176.600 0.040 0.000 0.997 345 E CA 1.886 58.319 56.400 0.055 0.000 0.801 345 E CB -0.116 29.642 29.700 0.095 0.000 0.746 345 E HN 0.339 nan 8.360 nan 0.000 0.450 346 I N 1.266 121.859 120.570 0.039 0.000 2.226 346 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 346 I C 2.615 178.742 176.117 0.017 0.000 1.100 346 I CA 1.299 62.615 61.300 0.027 0.000 1.374 346 I CB -0.322 37.694 38.000 0.025 0.000 1.057 346 I HN 0.134 nan 8.210 nan 0.000 0.413 347 S N 0.758 116.470 115.700 0.019 0.000 2.447 347 S HA -0.049 4.421 4.470 -0.001 0.000 0.233 347 S C 1.626 176.230 174.600 0.007 0.000 1.006 347 S CA 0.799 59.008 58.200 0.014 0.000 0.957 347 S CB -0.408 62.804 63.200 0.020 0.000 0.773 347 S HN 0.482 nan 8.310 nan 0.000 0.507 348 L N 0.789 122.017 121.223 0.008 0.000 2.766 348 L HA 0.384 4.724 4.340 -0.001 0.000 0.242 348 L C 0.174 177.041 176.870 -0.004 0.000 1.136 348 L CA -0.304 54.537 54.840 0.001 0.000 0.933 348 L CB -0.134 41.927 42.059 0.004 0.000 1.241 348 L HN 0.155 nan 8.230 nan 0.000 0.522 349 D N 1.272 121.671 120.400 -0.001 0.000 2.401 349 D HA 0.049 4.689 4.640 -0.001 0.000 0.254 349 D C -1.549 174.742 176.300 -0.014 0.000 1.192 349 D CA -1.282 52.715 54.000 -0.006 0.000 0.885 349 D CB 1.446 42.249 40.800 0.004 0.000 1.147 349 D HN -0.118 nan 8.370 nan 0.000 0.478 350 P HA -0.156 nan 4.420 nan 0.000 0.215 350 P C 1.361 178.647 177.300 -0.023 0.000 1.157 350 P CA 1.232 64.319 63.100 -0.022 0.000 0.863 350 P CB 0.030 31.717 31.700 -0.022 0.000 0.787 351 S N -0.325 115.364 115.700 -0.020 0.000 2.368 351 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 351 S C 1.980 176.565 174.600 -0.025 0.000 1.030 351 S CA 1.203 59.391 58.200 -0.021 0.000 0.999 351 S CB -1.681 61.510 63.200 -0.014 0.000 0.844 351 S HN 0.032 nan 8.310 nan 0.000 0.459 352 L N 0.421 121.632 121.223 -0.021 0.000 2.265 352 L HA -0.041 4.298 4.340 -0.001 0.000 0.215 352 L C 3.071 179.918 176.870 -0.038 0.000 1.117 352 L CA 0.852 55.677 54.840 -0.025 0.000 0.782 352 L CB -0.440 41.610 42.059 -0.015 0.000 0.914 352 L HN 0.284 nan 8.230 nan 0.000 0.441 353 R N -0.252 120.225 120.500 -0.038 0.000 2.062 353 R HA -0.117 4.222 4.340 -0.001 0.000 0.226 353 R C 2.064 178.332 176.300 -0.054 0.000 1.125 353 R CA 1.026 57.097 56.100 -0.048 0.000 0.966 353 R CB -0.626 29.649 30.300 -0.042 0.000 0.861 353 R HN 0.432 nan 8.270 nan 0.000 0.433 354 Q N 0.865 120.638 119.800 -0.045 0.000 2.119 354 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 354 Q C 1.725 177.694 176.000 -0.052 0.000 0.972 354 Q CA 2.089 57.865 55.803 -0.045 0.000 0.847 354 Q CB 0.031 28.747 28.738 -0.036 0.000 0.903 354 Q HN 0.330 nan 8.270 nan 0.000 0.433 355 S N -1.489 114.181 115.700 -0.050 0.000 2.522 355 S HA 0.088 4.557 4.470 -0.001 0.000 0.227 355 S C 1.347 175.904 174.600 -0.072 0.000 0.986 355 S CA 0.754 58.921 58.200 -0.055 0.000 0.929 355 S CB 0.076 63.249 63.200 -0.046 0.000 0.769 355 S HN 0.697 nan 8.310 nan 0.000 0.529 356 G N 0.293 109.045 108.800 -0.081 0.000 2.143 356 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.249 356 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.249 356 G C 0.841 175.677 174.900 -0.106 0.000 0.981 356 G CA 0.490 45.524 45.100 -0.109 0.000 0.665 356 G HN 0.579 nan 8.290 nan 0.000 0.528 357 S N -1.369 114.288 115.700 -0.073 0.000 2.377 357 S HA 0.203 4.673 4.470 -0.001 0.000 0.223 357 S C 1.095 175.665 174.600 -0.049 0.000 1.030 357 S CA 1.198 59.367 58.200 -0.052 0.000 0.970 357 S CB 0.365 63.546 63.200 -0.031 0.000 0.830 357 S HN 0.608 nan 8.310 nan 0.000 0.473 358 V N 2.911 122.794 119.914 -0.052 0.000 2.357 358 V HA 0.453 4.573 4.120 -0.001 0.000 0.284 358 V C -0.607 175.438 176.094 -0.080 0.000 1.018 358 V CA -0.534 61.737 62.300 -0.049 0.000 0.841 358 V CB 1.398 33.204 31.823 -0.028 0.000 0.991 358 V HN 0.051 nan 8.190 nan 0.000 0.437 359 V N 3.986 123.835 119.914 -0.108 0.000 2.459 359 V HA 0.426 4.545 4.120 -0.001 0.000 0.295 359 V C 0.057 176.041 176.094 -0.183 0.000 1.029 359 V CA -0.761 61.448 62.300 -0.152 0.000 0.874 359 V CB 1.916 33.614 31.823 -0.209 0.000 0.985 359 V HN 0.914 nan 8.190 nan 0.000 0.438 360 E N 2.820 122.918 120.200 -0.169 0.000 2.259 360 E HA 0.577 4.926 4.350 -0.001 0.000 0.281 360 E C -1.418 175.033 176.600 -0.249 0.000 1.027 360 E CA -0.262 56.023 56.400 -0.190 0.000 0.838 360 E CB 1.514 31.145 29.700 -0.115 0.000 1.066 360 E HN 0.522 nan 8.360 nan 0.000 0.401 361 V N 3.508 123.189 119.914 -0.389 0.000 2.789 361 V HA 0.203 4.323 4.120 -0.001 0.000 0.311 361 V C -0.666 175.315 176.094 -0.189 0.000 1.073 361 V CA -0.967 61.117 62.300 -0.361 0.000 0.921 361 V CB 1.927 33.389 31.823 -0.603 0.000 1.009 361 V HN 0.687 nan 8.190 nan 0.000 0.426 362 E N 2.786 122.966 120.200 -0.032 0.000 2.130 362 E HA 0.452 4.801 4.350 -0.001 0.000 0.284 362 E C -0.611 176.082 176.600 0.155 0.000 1.018 362 E CA -0.231 56.207 56.400 0.063 0.000 0.817 362 E CB 1.306 31.029 29.700 0.038 0.000 1.078 362 E HN 0.616 nan 8.360 nan 0.000 0.396 363 Q N 5.258 125.199 119.800 0.235 0.000 2.322 363 Q HA 0.464 4.804 4.340 -0.001 0.000 0.265 363 Q C -2.524 173.558 176.000 0.136 0.000 0.985 363 Q CA -2.592 53.354 55.803 0.238 0.000 0.849 363 Q CB 1.600 30.512 28.738 0.290 0.000 1.274 363 Q HN 0.338 nan 8.270 nan 0.000 0.449 364 P HA -0.000 nan 4.420 nan 0.000 0.265 364 P C -0.059 177.276 177.300 0.059 0.000 1.187 364 P CA 0.484 63.626 63.100 0.070 0.000 0.766 364 P CB 0.418 32.153 31.700 0.059 0.000 0.820 365 L N -0.663 120.587 121.223 0.045 0.000 4.733 365 L HA -0.363 3.977 4.340 -0.001 0.000 0.388 365 L C 1.858 178.752 176.870 0.040 0.000 0.773 365 L CA 1.813 56.674 54.840 0.035 0.000 2.353 365 L CB -1.159 40.916 42.059 0.025 0.000 1.139 365 L HN 0.480 nan 8.230 nan 0.000 0.635 366 R N 0.591 121.124 120.500 0.054 0.000 2.121 366 R HA 0.371 4.710 4.340 -0.001 0.000 0.206 366 R C 1.204 177.551 176.300 0.078 0.000 1.094 366 R CA 1.347 57.482 56.100 0.059 0.000 1.055 366 R CB 0.750 31.081 30.300 0.052 0.000 0.964 366 R HN 0.496 nan 8.270 nan 0.000 0.473 367 G N 1.017 109.877 108.800 0.100 0.000 2.443 367 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.209 367 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.209 367 G C -1.381 173.606 174.900 0.144 0.000 1.176 367 G CA -0.330 44.827 45.100 0.096 0.000 1.074 367 G HN 0.242 nan 8.290 nan 0.000 0.577 368 K N 0.471 120.940 120.400 0.115 0.000 2.174 368 K HA 0.620 4.939 4.320 -0.001 0.000 0.275 368 K C -0.444 176.277 176.600 0.201 0.000 1.015 368 K CA -0.066 56.290 56.287 0.114 0.000 0.933 368 K CB 1.069 33.593 32.500 0.039 0.000 1.025 368 K HN 0.758 nan 8.250 nan 0.000 0.463 369 Y N -0.618 119.698 120.300 0.027 0.000 2.625 369 Y HA 0.555 5.105 4.550 -0.001 0.000 0.338 369 Y C -1.527 174.388 175.900 0.024 0.000 1.123 369 Y CA -1.456 56.662 58.100 0.030 0.000 1.046 369 Y CB 0.980 39.466 38.460 0.043 0.000 1.299 369 Y HN 0.245 nan 8.280 nan 0.000 0.464 370 L N 2.230 123.510 121.223 0.095 0.000 2.331 370 L HA 0.781 5.121 4.340 -0.001 0.000 0.275 370 L C -0.108 176.799 176.870 0.061 0.000 1.022 370 L CA -0.779 54.045 54.840 -0.025 0.000 0.812 370 L CB 2.061 44.131 42.059 0.020 0.000 1.257 370 L HN 0.944 nan 8.230 nan 0.000 0.435 371 T N 0.688 115.231 114.554 -0.020 0.000 2.843 371 T HA 0.506 4.856 4.350 -0.001 0.000 0.302 371 T C -1.162 173.567 174.700 0.048 0.000 1.232 371 T CA -0.365 61.788 62.100 0.087 0.000 1.009 371 T CB 1.903 70.857 68.868 0.143 0.000 1.254 371 T HN 0.172 nan 8.240 nan 0.000 0.504 372 V N 3.186 123.163 119.914 0.105 0.000 2.461 372 V HA 0.586 4.706 4.120 -0.001 0.000 0.275 372 V C 1.381 177.529 176.094 0.090 0.000 1.047 372 V CA 0.123 62.470 62.300 0.078 0.000 0.955 372 V CB 0.936 32.817 31.823 0.096 0.000 0.988 372 V HN 1.035 nan 8.190 nan 0.000 0.471 373 G N 2.373 111.141 108.800 -0.053 0.000 2.494 373 G HA2 0.161 4.121 3.960 -0.001 0.000 0.270 373 G HA3 0.161 4.121 3.960 -0.001 0.000 0.270 373 G C 0.018 174.831 174.900 -0.145 0.000 1.423 373 G CA -0.371 44.567 45.100 -0.270 0.000 1.055 373 G HN 0.768 nan 8.290 nan 0.000 0.536 374 C N 1.877 121.010 119.300 -0.279 0.000 2.619 374 C HA 0.410 4.869 4.460 -0.001 0.000 0.389 374 C C -1.272 173.763 174.990 0.074 0.000 1.314 374 C CA -1.559 57.493 59.018 0.057 0.000 1.678 374 C CB -0.900 26.887 27.740 0.078 0.000 2.398 374 C HN 0.464 nan 8.230 nan 0.000 0.582 378 F N 0.702 120.587 119.950 -0.110 0.000 2.480 378 F HA 0.267 4.793 4.527 -0.001 0.000 0.329 378 F C 1.787 177.552 175.800 -0.058 0.000 1.091 378 F CA -0.709 57.260 58.000 -0.051 0.000 0.972 378 F CB 1.990 41.008 39.000 0.031 0.000 1.150 378 F HN 0.619 nan 8.300 nan 0.000 0.467 379 S N 0.732 116.520 115.700 0.148 0.000 2.496 379 S HA 0.101 4.571 4.470 -0.001 0.000 0.224 379 S C 1.420 176.082 174.600 0.104 0.000 0.996 379 S CA 0.525 58.774 58.200 0.081 0.000 0.927 379 S CB -0.146 63.082 63.200 0.047 0.000 0.774 379 S HN 0.660 nan 8.310 nan 0.000 0.524 380 A N 0.404 123.328 122.820 0.173 0.000 2.348 380 A HA 0.635 4.955 4.320 -0.001 0.000 0.224 380 A C 0.177 177.900 177.584 0.232 0.000 1.227 380 A CA -0.444 51.687 52.037 0.157 0.000 0.885 380 A CB -0.275 18.804 19.000 0.130 0.000 0.933 380 A HN 0.891 nan 8.150 nan 0.000 0.506 381 F N -2.198 117.772 119.950 0.034 0.000 2.690 381 F HA 0.525 5.051 4.527 -0.001 0.000 0.311 381 F C -1.650 174.166 175.800 0.026 0.000 1.111 381 F CA -0.455 57.531 58.000 -0.022 0.000 1.003 381 F CB 0.643 39.561 39.000 -0.136 0.000 1.283 381 F HN -0.244 nan 8.300 nan 0.000 0.442 382 T N 5.895 120.203 114.554 -0.410 0.000 2.847 382 T HA 0.468 4.818 4.350 -0.001 0.000 0.291 382 T C -2.731 171.747 174.700 -0.371 0.000 0.998 382 T CA -1.101 60.708 62.100 -0.486 0.000 0.967 382 T CB 1.459 70.210 68.868 -0.195 0.000 0.954 382 T HN 0.552 nan 8.240 nan 0.000 0.441 383 P HA 0.239 nan 4.420 nan 0.000 0.269 383 P C -0.916 176.297 177.300 -0.145 0.000 1.209 383 P CA -0.183 62.859 63.100 -0.097 0.000 0.776 383 P CB 0.779 32.432 31.700 -0.078 0.000 0.876 384 D N 2.147 122.505 120.400 -0.071 0.000 2.472 384 D HA 0.277 4.917 4.640 -0.001 0.000 0.234 384 D C -0.160 176.062 176.300 -0.130 0.000 1.088 384 D CA -0.512 53.431 54.000 -0.095 0.000 0.882 384 D CB -0.285 40.504 40.800 -0.018 0.000 1.037 384 D HN 0.190 nan 8.370 nan 0.000 0.520 385 I N 4.131 124.540 120.570 -0.268 0.000 2.517 385 I HA 0.115 4.284 4.170 -0.001 0.000 0.285 385 I C 0.882 176.961 176.117 -0.063 0.000 1.106 385 I CA 0.120 61.260 61.300 -0.266 0.000 1.402 385 I CB 0.386 38.094 38.000 -0.487 0.000 1.399 385 I HN 0.166 nan 8.210 nan 0.000 0.535 386 K N 4.947 125.392 120.400 0.074 0.000 2.331 386 K HA 0.781 5.101 4.320 -0.001 0.000 0.238 386 K C -0.376 176.310 176.600 0.143 0.000 1.058 386 K CA -1.024 55.313 56.287 0.084 0.000 0.871 386 K CB 1.132 33.687 32.500 0.092 0.000 1.292 386 K HN 0.552 nan 8.250 nan 0.000 0.470 387 A N 0.623 123.530 122.820 0.145 0.000 2.429 387 A HA 0.434 4.754 4.320 -0.001 0.000 0.242 387 A C -0.051 177.643 177.584 0.182 0.000 1.088 387 A CA 0.078 52.241 52.037 0.209 0.000 0.784 387 A CB -0.071 19.038 19.000 0.183 0.000 1.038 387 A HN 0.712 nan 8.150 nan 0.000 0.501 388 A N 1.772 124.696 122.820 0.175 0.000 2.302 388 A HA 0.686 5.005 4.320 -0.001 0.000 0.285 388 A C -2.244 175.459 177.584 0.197 0.000 1.105 388 A CA -1.614 50.473 52.037 0.082 0.000 0.816 388 A CB 0.010 18.944 19.000 -0.111 0.000 1.067 388 A HN 0.692 nan 8.150 nan 0.000 0.489 389 P HA 0.324 nan 4.420 nan 0.000 0.278 389 P C -0.692 176.757 177.300 0.248 0.000 1.238 389 P CA -0.131 63.129 63.100 0.267 0.000 0.794 389 P CB 0.723 32.607 31.700 0.307 0.000 0.955 390 L N 2.200 123.487 121.223 0.107 0.000 2.436 390 L HA 0.197 4.536 4.340 -0.001 0.000 0.265 390 L C 1.105 177.964 176.870 -0.018 0.000 1.168 390 L CA -1.159 53.694 54.840 0.020 0.000 0.815 390 L CB 0.054 42.104 42.059 -0.016 0.000 1.109 390 L HN 0.291 nan 8.230 nan 0.000 0.462 391 L N 2.820 123.994 121.223 -0.081 0.000 2.628 391 L HA 0.149 4.488 4.340 -0.001 0.000 0.274 391 L C 1.083 177.920 176.870 -0.056 0.000 1.209 391 L CA 1.299 56.089 54.840 -0.083 0.000 0.930 391 L CB -0.125 41.867 42.059 -0.110 0.000 1.183 391 L HN 0.820 nan 8.230 nan 0.000 0.492 392 G N 2.870 111.647 108.800 -0.039 0.000 2.168 392 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.257 392 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.257 392 G C 0.952 175.812 174.900 -0.067 0.000 0.997 392 G CA 0.753 45.826 45.100 -0.045 0.000 0.708 392 G HN 0.821 nan 8.290 nan 0.000 0.520 393 E N -0.458 119.680 120.200 -0.103 0.000 2.160 393 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 393 E C 1.430 177.796 176.600 -0.391 0.000 0.991 393 E CA 1.199 57.440 56.400 -0.266 0.000 0.810 393 E CB -0.114 29.359 29.700 -0.379 0.000 0.742 393 E HN 0.780 nan 8.360 nan 0.000 0.466 394 H N -0.971 118.089 119.070 -0.017 0.000 2.505 394 H HA 0.158 4.714 4.556 -0.001 0.000 0.286 394 H C 1.342 176.651 175.328 -0.033 0.000 1.072 394 H CA 0.380 56.416 56.048 -0.020 0.000 1.141 394 H CB 0.722 30.473 29.762 -0.018 0.000 1.550 394 H HN 0.108 nan 8.280 nan 0.000 0.547 395 T N 1.053 115.621 114.554 0.023 0.000 2.652 395 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 395 T C 2.422 177.112 174.700 -0.017 0.000 1.039 395 T CA 1.559 63.650 62.100 -0.016 0.000 1.153 395 T CB -0.123 68.711 68.868 -0.056 0.000 0.863 395 T HN 0.483 nan 8.240 nan 0.000 0.428 396 A N 1.573 124.384 122.820 -0.016 0.000 1.877 396 A HA 0.151 4.471 4.320 -0.001 0.000 0.216 396 A C 2.710 180.307 177.584 0.021 0.000 1.186 396 A CA 1.978 54.010 52.037 -0.008 0.000 0.620 396 A CB -1.303 17.692 19.000 -0.009 0.000 0.822 396 A HN 0.519 nan 8.150 nan 0.000 0.443 397 A N -0.570 122.273 122.820 0.039 0.000 1.892 397 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 397 A C 2.252 179.869 177.584 0.053 0.000 1.188 397 A CA 2.094 54.165 52.037 0.058 0.000 0.631 397 A CB -1.063 17.996 19.000 0.099 0.000 0.822 397 A HN 0.454 nan 8.150 nan 0.000 0.447 398 V N -0.001 119.942 119.914 0.049 0.000 2.358 398 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 398 V C 2.541 178.669 176.094 0.057 0.000 1.047 398 V CA 1.862 64.183 62.300 0.035 0.000 1.035 398 V CB -0.725 31.104 31.823 0.010 0.000 0.658 398 V HN 0.568 nan 8.190 nan 0.000 0.452 399 L N -0.561 120.690 121.223 0.046 0.000 2.083 399 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 399 L C 2.672 179.664 176.870 0.204 0.000 1.083 399 L CA 1.533 56.428 54.840 0.093 0.000 0.752 399 L CB -0.615 41.406 42.059 -0.065 0.000 0.899 399 L HN 0.387 nan 8.230 nan 0.000 0.433 400 Q N 0.005 119.875 119.800 0.116 0.000 2.084 400 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 400 Q C 2.035 178.087 176.000 0.086 0.000 0.978 400 Q CA 1.488 57.353 55.803 0.104 0.000 0.844 400 Q CB -0.096 28.681 28.738 0.064 0.000 0.898 400 Q HN 0.535 nan 8.270 nan 0.000 0.426 401 E N 0.511 120.753 120.200 0.071 0.000 2.204 401 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 401 E C 1.536 178.165 176.600 0.050 0.000 0.990 401 E CA 0.591 57.020 56.400 0.047 0.000 0.821 401 E CB 0.064 29.784 29.700 0.033 0.000 0.750 401 E HN 0.311 nan 8.360 nan 0.000 0.477 402 L N -0.639 120.643 121.223 0.098 0.000 2.599 402 L HA 0.118 4.458 4.340 -0.001 0.000 0.230 402 L C 1.347 178.193 176.870 -0.041 0.000 1.141 402 L CA 0.423 55.313 54.840 0.083 0.000 0.877 402 L CB 0.043 42.245 42.059 0.238 0.000 1.009 402 L HN 0.334 nan 8.230 nan 0.000 0.447 403 G N -1.405 107.387 108.800 -0.013 0.000 2.176 403 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.232 403 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.232 403 G C 0.020 174.851 174.900 -0.116 0.000 0.986 403 G CA -0.503 44.544 45.100 -0.089 0.000 0.643 403 G HN 0.246 nan 8.290 nan 0.000 0.522 404 Y N 2.285 122.592 120.300 0.010 0.000 2.346 404 Y HA 0.453 5.002 4.550 -0.001 0.000 0.330 404 Y C 1.469 177.374 175.900 0.010 0.000 1.178 404 Y CA 0.337 58.444 58.100 0.011 0.000 1.331 404 Y CB 0.972 39.439 38.460 0.011 0.000 1.253 404 Y HN 0.373 nan 8.280 nan 0.000 0.529 405 S N 0.421 116.221 115.700 0.167 0.000 2.645 405 S HA 0.115 4.585 4.470 -0.001 0.000 0.266 405 S C 0.566 175.220 174.600 0.091 0.000 1.258 405 S CA -0.734 57.524 58.200 0.097 0.000 0.990 405 S CB 0.976 64.216 63.200 0.067 0.000 0.967 405 S HN 0.671 nan 8.310 nan 0.000 0.556 406 D N 0.736 121.171 120.400 0.058 0.000 2.144 406 D HA -0.081 4.559 4.640 -0.001 0.000 0.199 406 D C 1.170 177.494 176.300 0.039 0.000 0.984 406 D CA 1.264 55.290 54.000 0.043 0.000 0.834 406 D CB -0.393 40.426 40.800 0.031 0.000 0.955 406 D HN 0.584 nan 8.370 nan 0.000 0.465 407 D N 0.791 121.216 120.400 0.043 0.000 2.117 407 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 407 D C 1.986 178.313 176.300 0.045 0.000 0.982 407 D CA 0.723 54.745 54.000 0.038 0.000 0.828 407 D CB -0.166 40.656 40.800 0.037 0.000 0.967 407 D HN 0.385 nan 8.370 nan 0.000 0.464 408 E N 0.234 120.476 120.200 0.070 0.000 2.047 408 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 408 E C 2.345 178.962 176.600 0.029 0.000 0.987 408 E CA 0.476 56.927 56.400 0.085 0.000 0.799 408 E CB -0.038 29.778 29.700 0.192 0.000 0.752 408 E HN 0.298 nan 8.360 nan 0.000 0.449 409 I N 1.338 121.920 120.570 0.021 0.000 2.226 409 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 409 I C 2.577 178.680 176.117 -0.023 0.000 1.100 409 I CA 0.987 62.266 61.300 -0.034 0.000 1.374 409 I CB -0.332 37.661 38.000 -0.012 0.000 1.057 409 I HN 0.089 nan 8.210 nan 0.000 0.413 410 A N 0.847 123.668 122.820 0.002 0.000 1.902 410 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 410 A C 1.755 179.344 177.584 0.008 0.000 1.181 410 A CA 1.202 53.243 52.037 0.005 0.000 0.623 410 A CB -0.735 18.273 19.000 0.013 0.000 0.818 410 A HN 0.380 nan 8.150 nan 0.000 0.443 414 Q N 1.997 121.824 119.800 0.045 0.000 2.079 414 Q HA 0.032 4.372 4.340 -0.001 0.000 0.200 414 Q C 1.557 177.582 176.000 0.041 0.000 0.974 414 Q CA 1.912 57.738 55.803 0.037 0.000 0.840 414 Q CB -0.016 28.736 28.738 0.023 0.000 0.898 414 Q HN 0.200 nan 8.270 nan 0.000 0.430 415 N N -0.498 118.231 118.700 0.049 0.000 2.166 415 N HA -0.195 4.545 4.740 -0.001 0.000 0.186 415 N C 1.607 177.156 175.510 0.064 0.000 1.019 415 N CA 1.552 54.630 53.050 0.046 0.000 0.856 415 N CB -0.457 38.058 38.487 0.047 0.000 0.993 415 N HN 0.489 nan 8.380 nan 0.000 0.426 416 H N 0.665 119.732 119.070 -0.005 0.000 2.389 416 H HA 0.126 4.681 4.556 -0.001 0.000 0.299 416 H C 1.844 177.170 175.328 -0.003 0.000 1.081 416 H CA 1.717 57.763 56.048 -0.004 0.000 1.345 416 H CB -0.104 29.652 29.762 -0.010 0.000 1.393 416 H HN 0.195 nan 8.280 nan 0.000 0.520 417 A N 1.039 123.843 122.820 -0.026 0.000 1.898 417 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 417 A C 2.870 180.399 177.584 -0.093 0.000 1.181 417 A CA 2.287 54.276 52.037 -0.080 0.000 0.620 417 A CB -1.458 17.541 19.000 -0.002 0.000 0.819 417 A HN 0.494 nan 8.150 nan 0.000 0.442 418 I N -0.322 120.217 120.570 -0.051 0.000 2.133 418 I HA 0.252 4.421 4.170 -0.001 0.000 0.238 418 I C 1.792 177.875 176.117 -0.057 0.000 1.074 418 I CA 1.995 63.271 61.300 -0.041 0.000 1.342 418 I CB -2.265 35.726 38.000 -0.016 0.000 1.053 418 I HN 0.760 nan 8.210 nan 0.000 0.404 419 E N 0.000 120.165 120.200 -0.059 0.000 2.725 419 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 419 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 419 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440