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 3cmb_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGXFRPQDDF TYLXPVHFGG GKFDPETLVT QKATALSLSF ETERDLLENY DATA SEQUENCE IPEGFELLAP EVQVAFNKFT EINWLHGGQY NLINVAAPVR FHGKKDELDG DATA SEQUENCE AYTLVVWENK TAPILGGREQ TGIPKIYADI EDLHIVRPHF ATTVSYEGNT DATA SEQUENCE FLNXDFEATG SITGRDLDAL KSQFLTXNTL GWRYIPKVGA PGAELSQFVL DATA SEQUENCE YPQGXEVETA EVGKGSLKWT ELTPXQSPAQ YYIVNSLASL PIKRVTQAVL DATA SEQUENCE VEGRAILRAX GARVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 -1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 -1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 3 R N 6.723 126.571 120.500 -1.087 0.000 2.533 3 R HA 0.666 5.006 4.340 -0.001 0.000 0.288 3 R C -2.942 172.725 176.300 -1.056 0.000 1.039 3 R CA -1.777 53.840 56.100 -0.806 0.000 0.909 3 R CB 2.120 32.189 30.300 -0.386 0.000 1.195 3 R HN 0.349 nan 8.270 nan 0.000 0.438 4 P HA -0.042 nan 4.420 nan 0.000 0.266 4 P C -1.014 176.162 177.300 -0.207 0.000 1.193 4 P CA 0.058 62.911 63.100 -0.411 0.000 0.770 4 P CB 0.560 32.092 31.700 -0.279 0.000 0.836 5 Q N 1.262 121.028 119.800 -0.057 0.000 2.259 5 Q HA 0.082 4.422 4.340 -0.001 0.000 0.249 5 Q C 0.443 176.480 176.000 0.062 0.000 0.914 5 Q CA -0.505 55.209 55.803 -0.148 0.000 0.904 5 Q CB 0.796 29.175 28.738 -0.598 0.000 1.213 5 Q HN 0.373 nan 8.270 nan 0.000 0.428 6 D N 0.951 121.366 120.400 0.026 0.000 2.149 6 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 6 D C 1.045 177.424 176.300 0.131 0.000 0.990 6 D CA 1.759 55.800 54.000 0.068 0.000 0.839 6 D CB 0.044 40.860 40.800 0.027 0.000 0.948 6 D HN 0.673 nan 8.370 nan 0.000 0.460 7 D N -1.828 118.699 120.400 0.212 0.000 2.424 7 D HA 0.075 4.715 4.640 -0.001 0.000 0.220 7 D C 0.147 176.669 176.300 0.370 0.000 1.150 7 D CA -0.483 53.662 54.000 0.241 0.000 0.831 7 D CB -0.859 40.074 40.800 0.222 0.000 0.981 7 D HN -0.084 nan 8.370 nan 0.000 0.500 8 F N 1.735 121.708 119.950 0.038 0.000 2.425 8 F HA 0.550 5.076 4.527 -0.001 0.000 0.331 8 F C 1.025 176.753 175.800 -0.120 0.000 1.085 8 F CA -1.588 56.359 58.000 -0.089 0.000 1.028 8 F CB 2.038 40.903 39.000 -0.225 0.000 1.177 8 F HN 0.034 nan 8.300 nan 0.000 0.487 9 T N 0.233 114.690 114.554 -0.161 0.000 2.867 9 T HA 0.714 5.064 4.350 -0.001 0.000 0.282 9 T C -1.184 173.312 174.700 -0.340 0.000 1.000 9 T CA -0.413 61.616 62.100 -0.118 0.000 1.042 9 T CB 0.887 69.747 68.868 -0.015 0.000 0.973 9 T HN 0.363 nan 8.240 nan 0.000 0.465 10 Y N 0.681 121.048 120.300 0.112 0.000 2.553 10 Y HA 0.721 5.271 4.550 -0.001 0.000 0.347 10 Y C -0.212 175.723 175.900 0.058 0.000 1.019 10 Y CA -1.320 56.843 58.100 0.105 0.000 1.032 10 Y CB 2.006 40.544 38.460 0.131 0.000 1.284 10 Y HN 0.597 nan 8.280 nan 0.000 0.466 14 V N 1.258 120.929 119.914 -0.405 0.000 2.548 14 V HA -0.189 3.930 4.120 -0.001 0.000 0.249 14 V C 2.369 178.076 176.094 -0.646 0.000 1.055 14 V CA 2.026 64.148 62.300 -0.297 0.000 1.065 14 V CB -1.140 30.534 31.823 -0.247 0.000 0.681 14 V HN 0.784 nan 8.190 nan 0.000 0.462 15 H N -2.196 116.358 119.070 -0.860 0.000 2.559 15 H HA -0.001 4.555 4.556 -0.001 0.000 0.273 15 H C 1.492 176.146 175.328 -1.124 0.000 1.000 15 H CA 0.773 55.789 56.048 -1.719 0.000 1.195 15 H CB -0.285 28.732 29.762 -1.241 0.000 1.368 15 H HN 0.446 nan 8.280 nan 0.000 0.592 16 F N 1.714 121.401 119.950 -0.439 0.000 2.693 16 F HA 0.355 4.881 4.527 -0.001 0.000 0.303 16 F C 1.532 177.364 175.800 0.054 0.000 1.097 16 F CA 0.583 58.522 58.000 -0.103 0.000 1.330 16 F CB 0.303 39.261 39.000 -0.071 0.000 1.067 16 F HN 0.496 nan 8.300 nan 0.000 0.565 17 G N -0.229 108.729 108.800 0.265 0.000 2.710 17 G HA2 0.292 4.252 3.960 -0.001 0.000 0.668 17 G HA3 0.292 4.252 3.960 -0.001 0.000 0.668 17 G C -0.102 175.105 174.900 0.513 0.000 1.320 17 G CA -0.668 44.748 45.100 0.526 0.000 0.860 17 G HN 0.695 nan 8.290 nan 0.000 0.538 18 G N -1.555 107.489 108.800 0.408 0.000 2.976 18 G HA2 1.029 4.988 3.960 -0.001 0.000 0.276 18 G HA3 1.029 4.988 3.960 -0.001 0.000 0.276 18 G C -0.012 174.827 174.900 -0.101 0.000 1.207 18 G CA 0.458 45.555 45.100 -0.004 0.000 0.803 18 G HN 2.106 nan 8.290 nan 0.000 0.572 19 G N -0.471 108.056 108.800 -0.455 0.000 2.571 19 G HA2 0.541 4.501 3.960 -0.001 0.000 0.304 19 G HA3 0.541 4.501 3.960 -0.001 0.000 0.304 19 G C -0.817 173.372 174.900 -1.185 0.000 1.314 19 G CA -0.599 44.090 45.100 -0.686 0.000 0.975 19 G HN 0.496 nan 8.290 nan 0.000 0.485 20 K N 1.092 120.724 120.400 -1.281 0.000 2.401 20 K HA 0.145 4.464 4.320 -0.001 0.000 0.278 20 K C -0.365 176.038 176.600 -0.329 0.000 1.018 20 K CA -0.511 55.273 56.287 -0.839 0.000 0.981 20 K CB 0.413 32.700 32.500 -0.356 0.000 0.933 20 K HN 0.314 nan 8.250 nan 0.000 0.477 21 F N 3.561 123.358 119.950 -0.256 0.000 2.572 21 F HA 0.012 4.538 4.527 -0.001 0.000 0.370 21 F C -0.022 175.711 175.800 -0.112 0.000 1.103 21 F CA 0.472 58.383 58.000 -0.147 0.000 1.286 21 F CB 0.526 39.482 39.000 -0.074 0.000 1.105 21 F HN 0.527 nan 8.300 nan 0.000 0.583 22 D N 8.009 127.882 120.400 -0.878 0.000 2.686 22 D HA 0.334 4.973 4.640 -0.001 0.000 0.249 22 D C -2.190 173.531 176.300 -0.966 0.000 1.260 22 D CA -2.244 51.344 54.000 -0.688 0.000 0.910 22 D CB 2.110 42.694 40.800 -0.360 0.000 1.323 22 D HN 0.159 nan 8.370 nan 0.000 0.561 23 P HA -0.033 nan 4.420 nan 0.000 0.225 23 P C 0.305 177.431 177.300 -0.291 0.000 1.148 23 P CA 0.773 63.576 63.100 -0.494 0.000 0.779 23 P CB 0.463 32.083 31.700 -0.133 0.000 0.780 24 E N -1.105 118.942 120.200 -0.254 0.000 2.496 24 E HA 0.103 4.452 4.350 -0.001 0.000 0.200 24 E C -0.038 176.464 176.600 -0.164 0.000 1.016 24 E CA -0.026 56.278 56.400 -0.161 0.000 0.962 24 E CB -0.672 28.962 29.700 -0.110 0.000 1.071 24 E HN 0.110 nan 8.360 nan 0.000 0.457 25 T N 1.875 116.293 114.554 -0.226 0.000 2.822 25 T HA 0.080 4.429 4.350 -0.001 0.000 0.288 25 T C 0.560 175.187 174.700 -0.122 0.000 0.991 25 T CA 0.562 62.552 62.100 -0.182 0.000 1.176 25 T CB 0.232 68.965 68.868 -0.224 0.000 0.951 25 T HN 0.057 nan 8.240 nan 0.000 0.526 26 L N 3.372 124.546 121.223 -0.081 0.000 2.334 26 L HA 0.590 4.930 4.340 -0.001 0.000 0.273 26 L C -0.172 176.689 176.870 -0.014 0.000 1.013 26 L CA -1.267 53.547 54.840 -0.044 0.000 0.816 26 L CB 1.831 43.870 42.059 -0.033 0.000 1.278 26 L HN 0.294 nan 8.230 nan 0.000 0.431 27 V N 1.064 120.982 119.914 0.006 0.000 2.350 27 V HA 0.406 4.526 4.120 -0.001 0.000 0.276 27 V C 0.199 176.302 176.094 0.015 0.000 1.028 27 V CA -0.368 61.969 62.300 0.062 0.000 0.860 27 V CB 1.390 33.240 31.823 0.046 0.000 0.990 27 V HN 0.891 nan 8.190 nan 0.000 0.453 28 T N 3.084 117.653 114.554 0.024 0.000 2.841 28 T HA 0.844 5.194 4.350 -0.001 0.000 0.283 28 T C -0.885 173.779 174.700 -0.059 0.000 1.000 28 T CA -0.740 61.341 62.100 -0.032 0.000 0.977 28 T CB 1.978 70.830 68.868 -0.027 0.000 0.979 28 T HN 0.803 nan 8.240 nan 0.000 0.446 29 Q N 0.950 120.689 119.800 -0.101 0.000 2.594 29 Q HA 0.395 4.734 4.340 -0.001 0.000 0.278 29 Q C -1.675 174.273 176.000 -0.087 0.000 0.961 29 Q CA -1.245 54.489 55.803 -0.116 0.000 0.844 29 Q CB 1.438 30.042 28.738 -0.222 0.000 1.475 29 Q HN 0.637 nan 8.270 nan 0.000 0.389 30 K N 0.510 120.884 120.400 -0.043 0.000 2.258 30 K HA 0.688 5.008 4.320 -0.001 0.000 0.264 30 K C -0.729 175.897 176.600 0.043 0.000 1.007 30 K CA 0.167 56.449 56.287 -0.009 0.000 0.941 30 K CB 1.196 33.694 32.500 -0.002 0.000 0.966 30 K HN 0.661 nan 8.250 nan 0.000 0.480 31 A N 1.697 124.554 122.820 0.061 0.000 2.459 31 A HA 0.451 4.770 4.320 -0.001 0.000 0.296 31 A C -0.968 176.655 177.584 0.065 0.000 1.039 31 A CA -0.680 51.441 52.037 0.140 0.000 0.698 31 A CB 1.708 20.824 19.000 0.193 0.000 1.261 31 A HN 0.535 nan 8.150 nan 0.000 0.405 32 T N 1.294 115.874 114.554 0.043 0.000 2.856 32 T HA 0.780 5.130 4.350 -0.001 0.000 0.283 32 T C -0.278 174.426 174.700 0.006 0.000 1.008 32 T CA 0.130 62.245 62.100 0.025 0.000 0.997 32 T CB 1.643 70.552 68.868 0.070 0.000 0.992 32 T HN 1.624 nan 8.240 nan 0.000 0.454 33 A N 2.633 125.461 122.820 0.012 0.000 2.427 33 A HA 0.740 5.059 4.320 -0.001 0.000 0.298 33 A C -1.434 176.150 177.584 0.001 0.000 1.036 33 A CA -0.693 51.363 52.037 0.032 0.000 0.701 33 A CB 1.194 20.247 19.000 0.088 0.000 1.250 33 A HN 0.713 nan 8.150 nan 0.000 0.412 34 L N 2.401 123.664 121.223 0.066 0.000 2.295 34 L HA 0.693 5.033 4.340 -0.001 0.000 0.281 34 L C -0.652 176.204 176.870 -0.023 0.000 1.018 34 L CA 0.204 54.983 54.840 -0.101 0.000 0.841 34 L CB 1.226 43.208 42.059 -0.128 0.000 1.218 34 L HN 0.439 nan 8.230 nan 0.000 0.424 35 S N 6.318 121.993 115.700 -0.042 0.000 2.456 35 S HA 0.706 5.175 4.470 -0.001 0.000 0.316 35 S C -0.443 174.184 174.600 0.046 0.000 1.089 35 S CA -0.578 57.650 58.200 0.046 0.000 1.101 35 S CB 1.032 64.309 63.200 0.128 0.000 0.995 35 S HN 0.542 nan 8.310 nan 0.000 0.468 36 L N 2.165 123.435 121.223 0.078 0.000 2.330 36 L HA 0.692 5.031 4.340 -0.001 0.000 0.271 36 L C -0.092 176.854 176.870 0.126 0.000 1.013 36 L CA -0.604 54.307 54.840 0.118 0.000 0.816 36 L CB 2.042 44.191 42.059 0.151 0.000 1.287 36 L HN 0.536 nan 8.230 nan 0.000 0.435 37 S N 1.225 117.007 115.700 0.138 0.000 2.548 37 S HA 0.763 5.232 4.470 -0.001 0.000 0.286 37 S C -0.999 173.730 174.600 0.215 0.000 1.098 37 S CA -0.568 57.700 58.200 0.113 0.000 0.930 37 S CB 1.983 65.212 63.200 0.049 0.000 1.070 37 S HN 0.446 nan 8.310 nan 0.000 0.480 38 F N -0.148 119.860 119.950 0.096 0.000 2.576 38 F HA 0.725 5.251 4.527 -0.001 0.000 0.313 38 F C -0.438 175.417 175.800 0.093 0.000 1.078 38 F CA -1.040 57.018 58.000 0.097 0.000 0.921 38 F CB 1.026 40.095 39.000 0.115 0.000 1.232 38 F HN 0.543 nan 8.300 nan 0.000 0.459 39 E N 2.037 122.407 120.200 0.283 0.000 2.313 39 E HA 0.458 4.808 4.350 -0.001 0.000 0.276 39 E C -0.891 175.880 176.600 0.286 0.000 1.031 39 E CA -0.156 56.353 56.400 0.182 0.000 0.857 39 E CB 1.263 31.046 29.700 0.138 0.000 1.040 39 E HN 0.888 nan 8.360 nan 0.000 0.408 40 T N 2.463 117.128 114.554 0.186 0.000 2.626 40 T HA 0.244 4.593 4.350 -0.001 0.000 0.279 40 T C -1.293 173.483 174.700 0.126 0.000 0.983 40 T CA -0.683 61.548 62.100 0.217 0.000 1.059 40 T CB 0.968 70.011 68.868 0.291 0.000 1.396 40 T HN 0.492 nan 8.240 nan 0.000 0.519 41 E N 1.802 122.074 120.200 0.119 0.000 2.130 41 E HA 0.268 4.617 4.350 -0.001 0.000 0.284 41 E C 0.857 177.488 176.600 0.052 0.000 1.018 41 E CA -0.389 56.056 56.400 0.076 0.000 0.817 41 E CB 1.516 31.258 29.700 0.070 0.000 1.078 41 E HN 0.488 nan 8.360 nan 0.000 0.396 42 R N 3.579 124.100 120.500 0.035 0.000 2.112 42 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 42 R C 1.542 177.843 176.300 0.001 0.000 1.137 42 R CA 2.631 58.741 56.100 0.017 0.000 0.944 42 R CB -0.055 30.252 30.300 0.012 0.000 0.857 42 R HN 0.624 nan 8.270 nan 0.000 0.435 43 D N 0.264 120.662 120.400 -0.003 0.000 2.219 43 D HA -0.173 4.466 4.640 -0.001 0.000 0.205 43 D C 2.095 178.362 176.300 -0.055 0.000 0.970 43 D CA 1.036 55.020 54.000 -0.027 0.000 0.851 43 D CB -0.344 40.444 40.800 -0.020 0.000 0.943 43 D HN 0.424 nan 8.370 nan 0.000 0.488 44 L N -0.400 120.804 121.223 -0.032 0.000 2.072 44 L HA -0.064 4.275 4.340 -0.001 0.000 0.205 44 L C 2.557 179.364 176.870 -0.105 0.000 1.079 44 L CA 0.454 55.260 54.840 -0.057 0.000 0.752 44 L CB -0.411 41.664 42.059 0.027 0.000 0.906 44 L HN 0.067 nan 8.230 nan 0.000 0.436 45 L N 0.127 121.344 121.223 -0.010 0.000 2.141 45 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 45 L C 2.265 179.111 176.870 -0.041 0.000 1.094 45 L CA 1.663 56.530 54.840 0.044 0.000 0.763 45 L CB -0.545 41.550 42.059 0.061 0.000 0.908 45 L HN 0.192 nan 8.230 nan 0.000 0.437 46 E N -0.455 119.699 120.200 -0.078 0.000 2.265 46 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 46 E C 1.535 178.041 176.600 -0.156 0.000 0.996 46 E CA 0.819 57.167 56.400 -0.086 0.000 0.832 46 E CB -0.154 29.509 29.700 -0.062 0.000 0.756 46 E HN 0.562 nan 8.360 nan 0.000 0.491 47 N N -0.034 118.473 118.700 -0.322 0.000 2.443 47 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 47 N C 0.604 175.853 175.510 -0.435 0.000 1.037 47 N CA 1.036 53.812 53.050 -0.458 0.000 0.896 47 N CB 0.040 38.115 38.487 -0.687 0.000 0.959 47 N HN 0.330 nan 8.380 nan 0.000 0.442 48 Y N -0.271 120.038 120.300 0.016 0.000 2.481 48 Y HA 0.339 4.888 4.550 -0.001 0.000 0.247 48 Y C 0.340 176.247 175.900 0.013 0.000 1.151 48 Y CA -0.773 57.349 58.100 0.036 0.000 1.238 48 Y CB 0.516 39.000 38.460 0.041 0.000 1.179 48 Y HN -0.142 nan 8.280 nan 0.000 0.524 49 I N 3.390 123.972 120.570 0.020 0.000 2.315 49 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 49 I C -2.339 173.696 176.117 -0.136 0.000 1.006 49 I CA -2.915 58.274 61.300 -0.185 0.000 1.265 49 I CB 0.660 38.567 38.000 -0.155 0.000 1.387 49 I HN -0.114 nan 8.210 nan 0.000 0.475 50 P HA 0.066 nan 4.420 nan 0.000 0.266 50 P C -0.154 177.171 177.300 0.041 0.000 1.195 50 P CA -0.196 62.894 63.100 -0.017 0.000 0.768 50 P CB 0.432 32.117 31.700 -0.025 0.000 0.838 51 E N 1.224 121.449 120.200 0.041 0.000 2.534 51 E HA 0.133 4.482 4.350 -0.001 0.000 0.264 51 E C 1.243 177.841 176.600 -0.003 0.000 0.981 51 E CA 1.222 57.634 56.400 0.019 0.000 0.948 51 E CB -0.206 29.505 29.700 0.017 0.000 0.934 51 E HN 0.803 nan 8.360 nan 0.000 0.459 52 G N 2.477 111.235 108.800 -0.070 0.000 2.254 52 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.225 52 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.225 52 G C -0.121 174.555 174.900 -0.374 0.000 1.003 52 G CA -0.414 44.551 45.100 -0.225 0.000 0.622 52 G HN 0.403 nan 8.290 nan 0.000 0.507 53 F N 1.536 121.405 119.950 -0.134 0.000 2.425 53 F HA 0.673 5.200 4.527 -0.001 0.000 0.331 53 F C 0.491 176.267 175.800 -0.039 0.000 1.085 53 F CA -0.693 57.241 58.000 -0.109 0.000 1.028 53 F CB 1.727 40.576 39.000 -0.251 0.000 1.177 53 F HN 0.116 nan 8.300 nan 0.000 0.487 54 E N 2.900 123.217 120.200 0.195 0.000 2.158 54 E HA 0.377 4.727 4.350 -0.001 0.000 0.271 54 E C -1.495 175.159 176.600 0.090 0.000 0.911 54 E CA -1.109 55.376 56.400 0.142 0.000 0.767 54 E CB 1.461 31.297 29.700 0.226 0.000 1.120 54 E HN 0.591 nan 8.360 nan 0.000 0.405 55 L N 6.135 127.388 121.223 0.051 0.000 2.433 55 L HA 0.131 4.470 4.340 -0.001 0.000 0.275 55 L C 0.096 176.983 176.870 0.029 0.000 1.128 55 L CA 0.478 55.335 54.840 0.028 0.000 0.875 55 L CB 0.462 42.527 42.059 0.010 0.000 1.171 55 L HN 0.853 nan 8.230 nan 0.000 0.463 56 L N 5.060 126.299 121.223 0.027 0.000 2.446 56 L HA 0.370 4.709 4.340 -0.001 0.000 0.219 56 L C 0.693 177.572 176.870 0.016 0.000 1.116 56 L CA 0.446 55.300 54.840 0.024 0.000 0.844 56 L CB -0.310 41.761 42.059 0.020 0.000 0.970 56 L HN 0.807 nan 8.230 nan 0.000 0.457 57 A N -0.352 122.475 122.820 0.011 0.000 2.612 57 A HA 0.607 4.926 4.320 -0.001 0.000 0.293 57 A C -2.586 174.999 177.584 0.003 0.000 1.075 57 A CA -0.808 51.234 52.037 0.008 0.000 0.680 57 A CB 0.998 20.001 19.000 0.005 0.000 1.279 57 A HN -0.194 nan 8.150 nan 0.000 0.411 58 P HA 0.246 nan 4.420 nan 0.000 0.225 58 P C -0.763 176.530 177.300 -0.011 0.000 1.813 58 P CA 0.464 63.569 63.100 0.010 0.000 1.013 58 P CB -0.022 31.696 31.700 0.029 0.000 1.961 59 E N 0.921 121.089 120.200 -0.052 0.000 2.292 59 E HA 0.395 4.745 4.350 -0.001 0.000 0.272 59 E C -1.563 174.913 176.600 -0.207 0.000 0.881 59 E CA -0.926 55.401 56.400 -0.123 0.000 0.754 59 E CB 2.334 31.995 29.700 -0.065 0.000 1.201 59 E HN -0.134 nan 8.360 nan 0.000 0.425 60 V N 3.881 123.521 119.914 -0.456 0.000 2.417 60 V HA 0.320 4.440 4.120 -0.001 0.000 0.291 60 V C -0.512 175.384 176.094 -0.330 0.000 1.024 60 V CA -0.739 61.277 62.300 -0.474 0.000 0.861 60 V CB 1.501 32.839 31.823 -0.809 0.000 0.985 60 V HN 0.688 nan 8.190 nan 0.000 0.436 61 Q N 3.227 122.960 119.800 -0.110 0.000 2.307 61 Q HA 0.728 5.067 4.340 -0.001 0.000 0.262 61 Q C -1.240 174.805 176.000 0.076 0.000 0.961 61 Q CA -0.599 55.196 55.803 -0.013 0.000 0.882 61 Q CB 2.585 31.310 28.738 -0.022 0.000 1.264 61 Q HN 0.580 nan 8.270 nan 0.000 0.446 62 V N 1.359 121.357 119.914 0.140 0.000 2.525 62 V HA 0.810 4.930 4.120 -0.001 0.000 0.299 62 V C -0.906 175.271 176.094 0.138 0.000 1.034 62 V CA -0.696 61.722 62.300 0.197 0.000 0.863 62 V CB 1.640 33.642 31.823 0.297 0.000 0.999 62 V HN 0.825 nan 8.190 nan 0.000 0.423 63 A N 4.551 127.445 122.820 0.123 0.000 2.408 63 A HA 0.791 5.111 4.320 -0.001 0.000 0.295 63 A C -1.169 176.477 177.584 0.104 0.000 1.040 63 A CA -0.492 51.602 52.037 0.096 0.000 0.707 63 A CB 1.159 20.194 19.000 0.059 0.000 1.235 63 A HN 0.877 nan 8.150 nan 0.000 0.418 64 F N 3.671 123.600 119.950 -0.034 0.000 2.456 64 F HA 0.454 4.981 4.527 -0.001 0.000 0.358 64 F C -0.098 175.640 175.800 -0.104 0.000 1.095 64 F CA 0.021 57.981 58.000 -0.067 0.000 1.216 64 F CB 0.627 39.581 39.000 -0.077 0.000 1.125 64 F HN 0.580 nan 8.300 nan 0.000 0.549 65 N N 5.714 123.872 118.700 -0.904 0.000 2.258 65 N HA 0.227 4.966 4.740 -0.001 0.000 0.299 65 N C -1.699 172.997 175.510 -1.356 0.000 1.047 65 N CA -0.925 51.576 53.050 -0.915 0.000 0.814 65 N CB 2.521 40.573 38.487 -0.724 0.000 1.413 65 N HN 0.585 nan 8.380 nan 0.000 0.478 66 K N 2.348 122.193 120.400 -0.925 0.000 2.292 66 K HA 0.439 4.758 4.320 -0.001 0.000 0.257 66 K C -1.482 174.894 176.600 -0.373 0.000 0.940 66 K CA -0.439 55.462 56.287 -0.644 0.000 0.811 66 K CB 0.810 33.178 32.500 -0.220 0.000 1.120 66 K HN 0.224 nan 8.250 nan 0.000 0.428 67 F N 2.051 121.785 119.950 -0.361 0.000 2.458 67 F HA 0.381 4.907 4.527 -0.001 0.000 0.336 67 F C 0.521 176.165 175.800 -0.260 0.000 1.114 67 F CA -0.734 57.061 58.000 -0.342 0.000 0.987 67 F CB 1.861 40.540 39.000 -0.536 0.000 1.130 67 F HN 0.535 nan 8.300 nan 0.000 0.458 68 T N -1.823 112.745 114.554 0.024 0.000 2.901 68 T HA 0.506 4.856 4.350 -0.001 0.000 0.293 68 T C -0.473 174.208 174.700 -0.032 0.000 1.084 68 T CA -0.964 61.126 62.100 -0.017 0.000 1.008 68 T CB 2.040 70.903 68.868 -0.008 0.000 1.170 68 T HN 0.667 nan 8.240 nan 0.000 0.509 69 E N 0.047 120.224 120.200 -0.039 0.000 2.416 69 E HA -0.153 4.196 4.350 -0.001 0.000 0.249 69 E C -0.533 176.026 176.600 -0.069 0.000 1.124 69 E CA 0.169 56.543 56.400 -0.044 0.000 0.732 69 E CB -1.709 27.973 29.700 -0.030 0.000 1.286 69 E HN 0.673 nan 8.360 nan 0.000 0.394 70 I N 2.294 122.803 120.570 -0.102 0.000 2.452 70 I HA -0.046 4.124 4.170 -0.001 0.000 0.287 70 I C 2.013 178.016 176.117 -0.189 0.000 1.079 70 I CA -0.210 60.996 61.300 -0.156 0.000 1.387 70 I CB 0.361 38.219 38.000 -0.238 0.000 1.404 70 I HN 0.214 nan 8.210 nan 0.000 0.522 71 N N 8.719 127.354 118.700 -0.110 0.000 2.084 71 N HA -0.236 4.504 4.740 -0.001 0.000 0.190 71 N C 1.524 176.907 175.510 -0.212 0.000 1.030 71 N CA 1.724 54.702 53.050 -0.120 0.000 0.849 71 N CB -0.371 38.092 38.487 -0.040 0.000 1.012 71 N HN 0.862 nan 8.380 nan 0.000 0.423 72 W N 0.334 121.536 121.300 -0.163 0.000 2.905 72 W HA 0.285 4.944 4.660 -0.001 0.000 0.251 72 W C 0.492 176.963 176.519 -0.081 0.000 1.305 72 W CA -0.291 56.956 57.345 -0.163 0.000 1.465 72 W CB -0.562 28.862 29.460 -0.060 0.000 1.122 72 W HN -0.059 nan 8.180 nan 0.000 0.659 73 L N 1.707 122.546 121.223 -0.640 0.000 2.741 73 L HA 0.186 4.526 4.340 -0.001 0.000 0.237 73 L C 0.471 177.277 176.870 -0.107 0.000 1.178 73 L CA -0.215 54.364 54.840 -0.436 0.000 0.973 73 L CB -1.160 40.525 42.059 -0.624 0.000 1.255 73 L HN 0.044 nan 8.230 nan 0.000 0.498 74 H N 0.514 119.512 119.070 -0.120 0.000 2.626 74 H HA -0.204 4.352 4.556 -0.001 0.000 0.317 74 H C 1.379 176.668 175.328 -0.065 0.000 1.140 74 H CA 0.768 56.780 56.048 -0.060 0.000 1.134 74 H CB -1.211 28.531 29.762 -0.033 0.000 1.486 74 H HN 0.671 nan 8.280 nan 0.000 0.417 75 G N -1.719 107.058 108.800 -0.037 0.000 2.159 75 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.227 75 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.227 75 G C 0.854 175.730 174.900 -0.039 0.000 0.986 75 G CA 0.436 45.516 45.100 -0.034 0.000 0.651 75 G HN 0.906 nan 8.290 nan 0.000 0.523 76 G N -0.553 108.210 108.800 -0.062 0.000 2.583 76 G HA2 0.624 4.583 3.960 -0.001 0.000 0.275 76 G HA3 0.624 4.583 3.960 -0.001 0.000 0.275 76 G C 0.081 174.956 174.900 -0.042 0.000 1.342 76 G CA 0.714 45.784 45.100 -0.050 0.000 1.030 76 G HN 1.513 nan 8.290 nan 0.000 0.520 77 Q N -2.020 117.788 119.800 0.013 0.000 2.426 77 Q HA 0.608 4.947 4.340 -0.001 0.000 0.278 77 Q C -1.724 174.362 176.000 0.143 0.000 1.007 77 Q CA -1.137 54.680 55.803 0.023 0.000 0.850 77 Q CB 2.051 30.790 28.738 0.001 0.000 1.427 77 Q HN 1.010 nan 8.270 nan 0.000 0.391 78 Y N -1.087 119.212 120.300 -0.002 0.000 2.677 78 Y HA 0.663 5.213 4.550 -0.001 0.000 0.334 78 Y C -1.922 173.886 175.900 -0.153 0.000 1.196 78 Y CA -1.171 56.910 58.100 -0.033 0.000 1.059 78 Y CB 1.151 39.618 38.460 0.010 0.000 1.315 78 Y HN 0.663 nan 8.280 nan 0.000 0.455 79 N N 1.226 119.929 118.700 0.005 0.000 2.430 79 N HA 0.764 5.504 4.740 -0.001 0.000 0.298 79 N C -1.376 174.060 175.510 -0.123 0.000 1.130 79 N CA -0.467 52.440 53.050 -0.238 0.000 0.894 79 N CB 2.108 40.539 38.487 -0.093 0.000 1.209 79 N HN 0.839 nan 8.380 nan 0.000 0.503 80 L N -1.932 119.082 121.223 -0.348 0.000 2.600 80 L HA 0.717 5.057 4.340 -0.001 0.000 0.257 80 L C -1.507 175.294 176.870 -0.115 0.000 1.048 80 L CA -0.852 53.915 54.840 -0.122 0.000 0.869 80 L CB 1.450 43.479 42.059 -0.051 0.000 1.482 80 L HN 0.203 nan 8.230 nan 0.000 0.408 81 I N 2.195 122.828 120.570 0.106 0.000 2.410 81 I HA 0.422 4.591 4.170 -0.001 0.000 0.286 81 I C -0.846 175.399 176.117 0.214 0.000 1.009 81 I CA -0.242 61.179 61.300 0.202 0.000 1.111 81 I CB 1.171 39.397 38.000 0.377 0.000 1.262 81 I HN 0.862 nan 8.210 nan 0.000 0.443 82 N N 5.652 124.431 118.700 0.132 0.000 2.421 82 N HA 0.537 5.276 4.740 -0.001 0.000 0.285 82 N C -1.300 174.291 175.510 0.136 0.000 1.027 82 N CA -0.287 52.818 53.050 0.092 0.000 0.918 82 N CB 1.558 40.065 38.487 0.033 0.000 1.152 82 N HN 0.296 nan 8.380 nan 0.000 0.485 83 V N 2.094 122.074 119.914 0.109 0.000 2.407 83 V HA 0.895 5.015 4.120 -0.001 0.000 0.291 83 V C -0.193 175.913 176.094 0.021 0.000 1.018 83 V CA -0.632 61.749 62.300 0.135 0.000 0.842 83 V CB 0.458 32.416 31.823 0.224 0.000 0.996 83 V HN 0.906 nan 8.190 nan 0.000 0.426 84 A N 3.877 126.705 122.820 0.014 0.000 2.593 84 A HA 1.058 5.377 4.320 -0.001 0.000 0.290 84 A C -0.818 176.757 177.584 -0.014 0.000 1.126 84 A CA -0.274 51.748 52.037 -0.026 0.000 0.695 84 A CB 2.069 21.039 19.000 -0.050 0.000 1.290 84 A HN 1.559 nan 8.150 nan 0.000 0.414 85 A N 0.921 123.745 122.820 0.006 0.000 2.449 85 A HA 0.886 5.206 4.320 -0.001 0.000 0.302 85 A C -3.119 174.475 177.584 0.017 0.000 1.048 85 A CA -1.739 50.302 52.037 0.006 0.000 0.708 85 A CB 1.486 20.503 19.000 0.029 0.000 1.274 85 A HN 0.537 nan 8.150 nan 0.000 0.410 86 P HA 0.366 nan 4.420 nan 0.000 0.276 86 P C -0.299 177.017 177.300 0.028 0.000 1.243 86 P CA 0.224 63.330 63.100 0.010 0.000 0.768 86 P CB 0.953 32.652 31.700 -0.002 0.000 0.856 87 V N 1.276 121.221 119.914 0.051 0.000 3.130 87 V HA 0.698 4.817 4.120 -0.001 0.000 0.310 87 V C -0.619 175.526 176.094 0.084 0.000 1.158 87 V CA -1.449 60.901 62.300 0.083 0.000 1.029 87 V CB 2.494 34.396 31.823 0.131 0.000 1.057 87 V HN 0.479 nan 8.190 nan 0.000 0.436 88 R N 1.612 122.142 120.500 0.049 0.000 2.387 88 R HA 0.583 4.923 4.340 -0.001 0.000 0.314 88 R C -1.636 174.588 176.300 -0.127 0.000 0.958 88 R CA -0.643 55.408 56.100 -0.081 0.000 0.846 88 R CB 1.504 31.658 30.300 -0.244 0.000 1.147 88 R HN 0.827 nan 8.270 nan 0.000 0.447 89 F N 4.806 124.601 119.950 -0.260 0.000 2.424 89 F HA 0.266 4.792 4.527 -0.001 0.000 0.356 89 F C -0.485 175.038 175.800 -0.463 0.000 1.110 89 F CA -0.384 57.349 58.000 -0.444 0.000 1.161 89 F CB 0.610 39.387 39.000 -0.372 0.000 1.115 89 F HN 0.544 nan 8.300 nan 0.000 0.507 90 H N 5.846 124.368 119.070 -0.913 0.000 2.638 90 H HA 0.299 4.854 4.556 -0.001 0.000 0.242 90 H C 0.563 175.282 175.328 -1.014 0.000 1.610 90 H CA -0.135 55.474 56.048 -0.732 0.000 1.275 90 H CB 0.289 29.793 29.762 -0.431 0.000 1.583 90 H HN 0.817 nan 8.280 nan 0.000 0.556 91 G N 0.732 108.912 108.800 -1.033 0.000 2.502 91 G HA2 0.155 4.115 3.960 -0.001 0.000 0.305 91 G HA3 0.155 4.115 3.960 -0.001 0.000 0.305 91 G C 0.775 175.518 174.900 -0.262 0.000 1.190 91 G CA -0.541 44.096 45.100 -0.771 0.000 0.933 91 G HN 0.254 nan 8.290 nan 0.000 0.503 92 K N -0.968 119.366 120.400 -0.111 0.000 2.296 92 K HA 0.091 4.411 4.320 -0.001 0.000 0.200 92 K C 2.316 178.902 176.600 -0.022 0.000 1.048 92 K CA 0.738 56.992 56.287 -0.056 0.000 0.966 92 K CB 0.347 32.834 32.500 -0.022 0.000 0.754 92 K HN 0.241 nan 8.250 nan 0.000 0.466 93 K N -0.455 119.952 120.400 0.012 0.000 2.424 93 K HA 0.168 4.487 4.320 -0.001 0.000 0.200 93 K C -0.452 176.178 176.600 0.049 0.000 1.279 93 K CA 0.342 56.651 56.287 0.035 0.000 0.918 93 K CB 0.617 33.152 32.500 0.058 0.000 1.287 93 K HN 0.132 nan 8.250 nan 0.000 0.502 94 D N 0.645 121.107 120.400 0.103 0.000 2.375 94 D HA 0.307 4.947 4.640 -0.001 0.000 0.247 94 D C -1.328 175.025 176.300 0.089 0.000 1.061 94 D CA -0.037 54.047 54.000 0.140 0.000 0.834 94 D CB 2.109 43.055 40.800 0.242 0.000 1.247 94 D HN -0.019 nan 8.370 nan 0.000 0.489 95 E N 1.769 121.990 120.200 0.035 0.000 2.218 95 E HA 0.596 4.946 4.350 -0.001 0.000 0.263 95 E C -1.148 175.455 176.600 0.006 0.000 0.879 95 E CA -0.632 55.745 56.400 -0.039 0.000 0.762 95 E CB 1.276 30.926 29.700 -0.083 0.000 1.166 95 E HN 0.472 nan 8.360 nan 0.000 0.415 96 L N 0.467 121.701 121.223 0.017 0.000 2.838 96 L HA 0.827 5.166 4.340 -0.001 0.000 0.266 96 L C -1.155 175.731 176.870 0.025 0.000 1.040 96 L CA -1.022 53.836 54.840 0.031 0.000 0.906 96 L CB 2.016 44.117 42.059 0.069 0.000 1.501 96 L HN 0.300 nan 8.230 nan 0.000 0.407 97 D N -0.269 120.145 120.400 0.024 0.000 2.252 97 D HA 0.870 5.509 4.640 -0.001 0.000 0.245 97 D C 0.045 176.373 176.300 0.047 0.000 1.009 97 D CA 0.374 54.391 54.000 0.027 0.000 0.870 97 D CB 2.043 42.846 40.800 0.006 0.000 1.251 97 D HN 1.083 nan 8.370 nan 0.000 0.460 98 G N -0.884 107.951 108.800 0.059 0.000 2.428 98 G HA2 0.590 4.549 3.960 -0.001 0.000 0.305 98 G HA3 0.590 4.549 3.960 -0.001 0.000 0.305 98 G C -1.804 173.120 174.900 0.039 0.000 1.260 98 G CA -0.401 44.727 45.100 0.046 0.000 0.853 98 G HN 0.522 nan 8.290 nan 0.000 0.480 99 A N -0.617 122.213 122.820 0.017 0.000 2.273 99 A HA 0.633 4.953 4.320 -0.001 0.000 0.315 99 A C -1.169 176.406 177.584 -0.015 0.000 1.256 99 A CA -0.497 51.538 52.037 -0.003 0.000 0.851 99 A CB 0.642 19.618 19.000 -0.039 0.000 1.172 99 A HN 1.219 nan 8.150 nan 0.000 0.508 100 Y N 2.843 123.065 120.300 -0.130 0.000 2.436 100 Y HA 0.294 4.843 4.550 -0.001 0.000 0.336 100 Y C 0.477 176.298 175.900 -0.133 0.000 1.049 100 Y CA 0.458 58.424 58.100 -0.224 0.000 1.294 100 Y CB 0.624 38.839 38.460 -0.408 0.000 1.179 100 Y HN 0.601 nan 8.280 nan 0.000 0.520 101 T N 8.484 122.601 114.554 -0.729 0.000 2.727 101 T HA 0.166 4.516 4.350 -0.001 0.000 0.295 101 T C 1.473 175.838 174.700 -0.558 0.000 0.915 101 T CA -0.246 61.573 62.100 -0.468 0.000 1.066 101 T CB 0.385 69.063 68.868 -0.318 0.000 0.891 101 T HN 0.740 nan 8.240 nan 0.000 0.516 102 L N 3.731 124.795 121.223 -0.266 0.000 2.095 102 L HA 0.276 4.616 4.340 -0.001 0.000 0.204 102 L C 0.804 177.544 176.870 -0.217 0.000 1.080 102 L CA 0.535 55.285 54.840 -0.151 0.000 0.759 102 L CB 0.079 42.108 42.059 -0.051 0.000 0.914 102 L HN 0.406 nan 8.230 nan 0.000 0.439 103 V N -0.848 118.920 119.914 -0.243 0.000 3.106 103 V HA 0.370 4.490 4.120 -0.001 0.000 0.280 103 V C -1.769 174.133 176.094 -0.319 0.000 1.525 103 V CA -0.754 61.320 62.300 -0.377 0.000 0.999 103 V CB 2.455 33.911 31.823 -0.612 0.000 1.186 103 V HN -0.303 nan 8.190 nan 0.000 0.448 104 V N 5.218 124.925 119.914 -0.345 0.000 2.531 104 V HA 0.550 4.670 4.120 -0.001 0.000 0.301 104 V C -0.783 175.170 176.094 -0.234 0.000 1.034 104 V CA -0.659 61.540 62.300 -0.170 0.000 0.865 104 V CB 2.126 33.913 31.823 -0.061 0.000 0.995 104 V HN 0.828 nan 8.190 nan 0.000 0.424 105 W N 3.038 124.383 121.300 0.076 0.000 2.351 105 W HA 0.581 5.240 4.660 -0.001 0.000 0.311 105 W C 0.217 176.749 176.519 0.021 0.000 1.168 105 W CA -0.397 56.994 57.345 0.075 0.000 1.200 105 W CB 1.427 30.983 29.460 0.160 0.000 1.221 105 W HN 0.620 nan 8.180 nan 0.000 0.519 106 E N 1.299 121.598 120.200 0.166 0.000 2.336 106 E HA 0.096 4.446 4.350 -0.001 0.000 0.267 106 E C 0.556 177.115 176.600 -0.068 0.000 0.906 106 E CA -0.606 55.844 56.400 0.083 0.000 0.781 106 E CB 1.512 31.244 29.700 0.054 0.000 1.261 106 E HN 0.269 nan 8.360 nan 0.000 0.436 107 N N 1.759 120.432 118.700 -0.045 0.000 2.321 107 N HA 0.084 4.824 4.740 -0.001 0.000 0.242 107 N C -0.753 174.867 175.510 0.183 0.000 1.141 107 N CA -0.123 52.849 53.050 -0.131 0.000 0.864 107 N CB 0.483 38.937 38.487 -0.055 0.000 1.100 107 N HN 0.244 nan 8.380 nan 0.000 0.510 108 K N -0.655 119.840 120.400 0.158 0.000 2.535 108 K HA 0.293 4.613 4.320 -0.001 0.000 0.251 108 K C -0.153 176.500 176.600 0.087 0.000 0.942 108 K CA -0.354 56.007 56.287 0.123 0.000 0.798 108 K CB 1.372 33.865 32.500 -0.012 0.000 1.267 108 K HN -0.149 nan 8.250 nan 0.000 0.434 109 T N 1.497 116.116 114.554 0.109 0.000 2.821 109 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 109 T C 1.724 176.462 174.700 0.063 0.000 1.046 109 T CA 1.448 63.601 62.100 0.088 0.000 1.139 109 T CB -0.099 68.799 68.868 0.051 0.000 0.871 109 T HN 0.696 nan 8.240 nan 0.000 0.454 110 A N 2.694 125.550 122.820 0.059 0.000 1.884 110 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 110 A C 0.440 178.155 177.584 0.218 0.000 1.197 110 A CA 1.663 53.788 52.037 0.146 0.000 0.637 110 A CB -1.627 17.467 19.000 0.157 0.000 0.827 110 A HN 0.431 nan 8.150 nan 0.000 0.450 111 P HA -0.040 nan 4.420 nan 0.000 0.225 111 P C 1.473 178.804 177.300 0.051 0.000 1.156 111 P CA 0.807 63.990 63.100 0.138 0.000 0.787 111 P CB -0.139 31.421 31.700 -0.234 0.000 0.802 112 I N -0.293 120.290 120.570 0.022 0.000 2.179 112 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 112 I C 2.603 178.747 176.117 0.044 0.000 1.088 112 I CA 1.297 62.621 61.300 0.041 0.000 1.357 112 I CB -0.639 37.405 38.000 0.074 0.000 1.051 112 I HN -0.167 nan 8.210 nan 0.000 0.409 113 L N 0.115 121.372 121.223 0.056 0.000 2.056 113 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 113 L C 2.698 179.589 176.870 0.035 0.000 1.078 113 L CA 1.596 56.465 54.840 0.048 0.000 0.749 113 L CB -1.403 40.692 42.059 0.060 0.000 0.901 113 L HN 0.323 nan 8.230 nan 0.000 0.433 114 G N 0.009 108.827 108.800 0.030 0.000 2.404 114 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.215 114 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.215 114 G C 1.606 176.501 174.900 -0.008 0.000 1.174 114 G CA 0.727 45.813 45.100 -0.023 0.000 0.780 114 G HN 0.464 nan 8.290 nan 0.000 0.537 115 G N 0.495 109.306 108.800 0.018 0.000 2.418 115 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 115 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 115 G C 1.968 176.891 174.900 0.038 0.000 1.158 115 G CA 0.876 46.001 45.100 0.043 0.000 0.771 115 G HN 0.439 nan 8.290 nan 0.000 0.545 116 R N 0.242 120.757 120.500 0.024 0.000 2.062 116 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 116 R C 2.541 178.857 176.300 0.026 0.000 1.136 116 R CA 1.529 57.640 56.100 0.017 0.000 0.948 116 R CB -0.267 30.038 30.300 0.008 0.000 0.845 116 R HN 0.414 nan 8.270 nan 0.000 0.430 117 E N 0.069 120.283 120.200 0.024 0.000 2.299 117 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 117 E C 1.903 178.517 176.600 0.022 0.000 0.998 117 E CA 0.635 57.049 56.400 0.024 0.000 0.851 117 E CB 0.281 29.996 29.700 0.024 0.000 0.795 117 E HN 0.394 nan 8.360 nan 0.000 0.492 118 Q N -0.742 119.068 119.800 0.017 0.000 2.373 118 Q HA 0.069 4.409 4.340 -0.001 0.000 0.210 118 Q C 1.029 177.038 176.000 0.015 0.000 0.913 118 Q CA 0.964 56.770 55.803 0.005 0.000 0.911 118 Q CB 0.893 29.617 28.738 -0.023 0.000 1.040 118 Q HN 0.074 nan 8.270 nan 0.000 0.521 119 T N -1.928 112.653 114.554 0.046 0.000 3.046 119 T HA 0.186 4.535 4.350 -0.001 0.000 0.270 119 T C 0.770 175.532 174.700 0.103 0.000 0.920 119 T CA 0.359 62.507 62.100 0.081 0.000 0.874 119 T CB 1.177 70.144 68.868 0.166 0.000 1.214 119 T HN 0.381 nan 8.240 nan 0.000 0.536 120 G N 2.581 111.434 108.800 0.088 0.000 2.198 120 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 120 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 120 G C -0.005 174.941 174.900 0.077 0.000 1.025 120 G CA -0.233 44.929 45.100 0.104 0.000 0.769 120 G HN 0.493 nan 8.290 nan 0.000 0.507 121 I N 1.519 122.116 120.570 0.045 0.000 2.352 121 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 121 I C -1.631 174.460 176.117 -0.044 0.000 1.036 121 I CA -2.808 58.489 61.300 -0.004 0.000 1.336 121 I CB 0.896 38.901 38.000 0.009 0.000 1.407 121 I HN -0.065 nan 8.210 nan 0.000 0.497 122 P HA 0.150 nan 4.420 nan 0.000 0.237 122 P C -0.463 176.733 177.300 -0.173 0.000 1.788 122 P CA -0.271 62.747 63.100 -0.137 0.000 1.061 122 P CB -0.148 31.447 31.700 -0.176 0.000 1.967 123 K N 3.262 123.595 120.400 -0.111 0.000 2.234 123 K HA 0.493 4.812 4.320 -0.001 0.000 0.282 123 K C 0.736 177.281 176.600 -0.092 0.000 1.039 123 K CA -0.554 55.673 56.287 -0.100 0.000 0.928 123 K CB 1.066 33.552 32.500 -0.023 0.000 1.039 123 K HN 0.398 nan 8.250 nan 0.000 0.470 124 I N -1.300 119.193 120.570 -0.128 0.000 3.174 124 I HA 0.407 4.577 4.170 -0.001 0.000 0.313 124 I C -1.189 175.029 176.117 0.169 0.000 1.155 124 I CA -1.383 59.902 61.300 -0.026 0.000 0.977 124 I CB 1.378 39.287 38.000 -0.152 0.000 1.248 124 I HN 0.450 nan 8.210 nan 0.000 0.453 125 Y N 2.389 122.826 120.300 0.228 0.000 2.308 125 Y HA 0.757 5.306 4.550 -0.001 0.000 0.329 125 Y C -0.210 176.042 175.900 0.586 0.000 1.111 125 Y CA 0.002 58.307 58.100 0.341 0.000 1.179 125 Y CB 1.242 39.848 38.460 0.244 0.000 1.201 125 Y HN 0.890 nan 8.280 nan 0.000 0.483 126 A N 4.775 127.436 122.820 -0.266 0.000 2.594 126 A HA 0.390 4.709 4.320 -0.001 0.000 0.295 126 A C -1.656 175.625 177.584 -0.504 0.000 1.071 126 A CA -1.019 50.956 52.037 -0.103 0.000 0.685 126 A CB 1.061 20.163 19.000 0.170 0.000 1.285 126 A HN 0.698 nan 8.150 nan 0.000 0.405 127 D N 1.216 121.500 120.400 -0.194 0.000 2.348 127 D HA 0.416 5.056 4.640 -0.001 0.000 0.253 127 D C -0.568 175.661 176.300 -0.118 0.000 1.161 127 D CA 0.889 54.822 54.000 -0.111 0.000 0.876 127 D CB 1.014 41.815 40.800 0.001 0.000 1.160 127 D HN 0.395 nan 8.370 nan 0.000 0.459 128 I N 2.211 122.742 120.570 -0.064 0.000 2.439 128 I HA 0.060 4.229 4.170 -0.001 0.000 0.285 128 I C 0.413 176.566 176.117 0.060 0.000 1.021 128 I CA -0.862 60.432 61.300 -0.011 0.000 1.091 128 I CB 1.903 39.934 38.000 0.051 0.000 1.242 128 I HN -0.009 nan 8.210 nan 0.000 0.439 129 E N 4.497 124.723 120.200 0.044 0.000 2.392 129 E HA 0.075 4.425 4.350 -0.001 0.000 0.264 129 E C -0.611 176.060 176.600 0.118 0.000 1.024 129 E CA -0.148 56.307 56.400 0.091 0.000 0.903 129 E CB 0.800 30.579 29.700 0.132 0.000 0.963 129 E HN 0.385 nan 8.360 nan 0.000 0.432 130 D N 1.183 121.638 120.400 0.091 0.000 2.364 130 D HA 0.019 4.659 4.640 -0.001 0.000 0.236 130 D C 0.383 176.629 176.300 -0.091 0.000 1.221 130 D CA 0.041 54.082 54.000 0.069 0.000 0.891 130 D CB 0.468 41.272 40.800 0.006 0.000 1.190 130 D HN 0.231 nan 8.370 nan 0.000 0.449 131 L N 1.855 122.970 121.223 -0.180 0.000 2.540 131 L HA -0.015 4.324 4.340 -0.001 0.000 0.276 131 L C 0.912 177.713 176.870 -0.116 0.000 1.212 131 L CA 0.496 55.231 54.840 -0.175 0.000 0.893 131 L CB 0.091 42.099 42.059 -0.086 0.000 1.138 131 L HN 0.207 nan 8.230 nan 0.000 0.491 132 H N 5.081 124.090 119.070 -0.102 0.000 2.527 132 H HA 0.457 5.013 4.556 -0.001 0.000 0.321 132 H C -0.377 174.883 175.328 -0.114 0.000 1.087 132 H CA -0.358 55.636 56.048 -0.089 0.000 1.337 132 H CB 1.625 31.333 29.762 -0.089 0.000 1.440 132 H HN 0.421 nan 8.280 nan 0.000 0.490 133 I N 3.727 124.243 120.570 -0.091 0.000 2.468 133 I HA 0.130 4.299 4.170 -0.001 0.000 0.284 133 I C -0.582 175.393 176.117 -0.237 0.000 1.038 133 I CA -0.603 60.529 61.300 -0.281 0.000 1.083 133 I CB 1.946 39.765 38.000 -0.303 0.000 1.223 133 I HN 0.224 nan 8.210 nan 0.000 0.443 134 V N 6.281 126.041 119.914 -0.257 0.000 2.380 134 V HA 0.333 4.452 4.120 -0.001 0.000 0.268 134 V C 0.273 176.262 176.094 -0.176 0.000 1.008 134 V CA -0.676 61.532 62.300 -0.154 0.000 0.823 134 V CB 0.972 32.759 31.823 -0.060 0.000 1.053 134 V HN 0.679 nan 8.190 nan 0.000 0.446 135 R N 4.603 124.953 120.500 -0.250 0.000 2.585 135 R HA 0.136 4.475 4.340 -0.001 0.000 0.275 135 R C -1.354 174.850 176.300 -0.160 0.000 1.018 135 R CA -0.562 55.380 56.100 -0.262 0.000 1.072 135 R CB 0.693 30.901 30.300 -0.152 0.000 0.953 135 R HN 0.455 nan 8.270 nan 0.000 0.419 136 P HA 0.041 nan 4.420 nan 0.000 0.258 136 P C -0.806 176.319 177.300 -0.293 0.000 1.416 136 P CA 0.339 63.297 63.100 -0.236 0.000 0.927 136 P CB 0.475 32.009 31.700 -0.277 0.000 1.444 137 H N 0.452 119.433 119.070 -0.148 0.000 2.489 137 H HA 0.370 4.926 4.556 -0.001 0.000 0.322 137 H C -0.503 174.679 175.328 -0.244 0.000 1.091 137 H CA -0.134 55.869 56.048 -0.074 0.000 1.291 137 H CB 0.721 30.438 29.762 -0.076 0.000 1.436 137 H HN -0.033 nan 8.280 nan 0.000 0.480 138 F N 0.675 120.720 119.950 0.158 0.000 2.565 138 F HA 0.603 5.130 4.527 -0.001 0.000 0.313 138 F C -0.043 175.793 175.800 0.060 0.000 1.091 138 F CA -0.742 57.325 58.000 0.110 0.000 0.915 138 F CB 2.043 41.134 39.000 0.152 0.000 1.208 138 F HN 0.616 nan 8.300 nan 0.000 0.453 139 A N 1.160 124.065 122.820 0.142 0.000 2.594 139 A HA 0.816 5.136 4.320 -0.001 0.000 0.295 139 A C -1.124 176.412 177.584 -0.079 0.000 1.071 139 A CA -0.686 51.357 52.037 0.011 0.000 0.685 139 A CB 2.071 21.050 19.000 -0.034 0.000 1.285 139 A HN 0.691 nan 8.150 nan 0.000 0.405 140 T N -0.156 114.298 114.554 -0.165 0.000 2.883 140 T HA 0.796 5.146 4.350 -0.001 0.000 0.296 140 T C -1.052 173.523 174.700 -0.208 0.000 1.117 140 T CA -0.110 61.870 62.100 -0.201 0.000 1.006 140 T CB 1.747 70.397 68.868 -0.365 0.000 1.191 140 T HN 0.874 nan 8.240 nan 0.000 0.508 141 T N 1.965 116.399 114.554 -0.201 0.000 2.886 141 T HA 0.627 4.976 4.350 -0.001 0.000 0.292 141 T C -1.124 173.415 174.700 -0.269 0.000 1.012 141 T CA -0.510 61.443 62.100 -0.246 0.000 0.982 141 T CB 1.487 70.217 68.868 -0.229 0.000 1.018 141 T HN 0.497 nan 8.240 nan 0.000 0.451 142 V N 3.328 122.982 119.914 -0.433 0.000 2.448 142 V HA 0.816 4.935 4.120 -0.001 0.000 0.295 142 V C -0.088 175.485 176.094 -0.869 0.000 1.025 142 V CA -0.684 61.230 62.300 -0.643 0.000 0.859 142 V CB 1.474 32.796 31.823 -0.836 0.000 0.988 142 V HN 1.099 nan 8.190 nan 0.000 0.431 143 S N 3.861 119.240 115.700 -0.536 0.000 2.618 143 S HA 0.778 5.247 4.470 -0.001 0.000 0.277 143 S C -1.497 173.222 174.600 0.198 0.000 1.138 143 S CA -0.796 57.285 58.200 -0.198 0.000 0.844 143 S CB 2.158 65.308 63.200 -0.084 0.000 1.127 143 S HN 0.638 nan 8.310 nan 0.000 0.474 144 Y N 0.998 121.465 120.300 0.278 0.000 2.332 144 Y HA 0.416 4.965 4.550 -0.001 0.000 0.326 144 Y C -0.156 175.852 175.900 0.179 0.000 0.978 144 Y CA -0.357 57.907 58.100 0.273 0.000 1.205 144 Y CB 0.913 39.547 38.460 0.289 0.000 1.131 144 Y HN 1.027 nan 8.280 nan 0.000 0.462 145 E N 4.292 124.354 120.200 -0.229 0.000 2.269 145 E HA -0.291 4.059 4.350 -0.001 0.000 0.223 145 E C 1.081 177.700 176.600 0.032 0.000 1.244 145 E CA 1.030 57.368 56.400 -0.104 0.000 0.713 145 E CB -1.247 28.396 29.700 -0.095 0.000 1.178 145 E HN 1.209 nan 8.360 nan 0.000 0.370 146 G N -0.053 108.768 108.800 0.035 0.000 2.195 146 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.246 146 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.246 146 G C -0.060 174.874 174.900 0.056 0.000 0.984 146 G CA 0.055 45.176 45.100 0.035 0.000 0.633 146 G HN 0.335 nan 8.290 nan 0.000 0.525 147 N N 2.085 120.854 118.700 0.115 0.000 2.462 147 N HA 0.340 5.080 4.740 -0.001 0.000 0.242 147 N C -0.084 175.518 175.510 0.153 0.000 1.010 147 N CA 0.104 53.237 53.050 0.139 0.000 0.939 147 N CB 1.096 39.696 38.487 0.188 0.000 1.127 147 N HN 0.191 nan 8.380 nan 0.000 0.509 148 T N 2.297 116.885 114.554 0.056 0.000 2.908 148 T HA 0.029 4.379 4.350 -0.001 0.000 0.301 148 T C 1.100 175.841 174.700 0.068 0.000 1.019 148 T CA 0.337 62.420 62.100 -0.028 0.000 1.152 148 T CB -0.032 68.794 68.868 -0.070 0.000 0.966 148 T HN 0.526 nan 8.240 nan 0.000 0.540 149 F N 1.459 121.373 119.950 -0.060 0.000 2.876 149 F HA 0.603 5.129 4.527 -0.001 0.000 0.344 149 F C -0.505 175.263 175.800 -0.054 0.000 1.029 149 F CA -0.844 57.143 58.000 -0.022 0.000 1.154 149 F CB 0.439 39.437 39.000 -0.003 0.000 1.040 149 F HN 0.367 nan 8.300 nan 0.000 0.576 150 L N 2.240 123.147 121.223 -0.526 0.000 2.470 150 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 150 L C -1.516 175.077 176.870 -0.463 0.000 0.964 150 L CA -0.530 53.983 54.840 -0.546 0.000 0.839 150 L CB 1.659 43.280 42.059 -0.729 0.000 1.276 150 L HN 0.102 nan 8.230 nan 0.000 0.403 154 F N 1.698 121.698 119.950 0.082 0.000 2.588 154 F HA 0.280 4.806 4.527 -0.001 0.000 0.318 154 F C -1.234 174.678 175.800 0.186 0.000 1.155 154 F CA -0.511 57.541 58.000 0.087 0.000 0.967 154 F CB 1.818 40.822 39.000 0.007 0.000 1.236 154 F HN 0.143 nan 8.300 nan 0.000 0.455 155 E N 5.040 124.940 120.200 -0.500 0.000 2.092 155 E HA 0.636 4.985 4.350 -0.001 0.000 0.271 155 E C -0.921 175.140 176.600 -0.899 0.000 0.919 155 E CA -0.833 55.268 56.400 -0.499 0.000 0.760 155 E CB 1.371 30.917 29.700 -0.257 0.000 1.106 155 E HN 0.826 nan 8.360 nan 0.000 0.408 156 A N 3.266 125.731 122.820 -0.592 0.000 2.488 156 A HA 0.166 4.485 4.320 -0.001 0.000 0.249 156 A C 0.908 178.351 177.584 -0.236 0.000 1.083 156 A CA 0.259 52.075 52.037 -0.368 0.000 0.768 156 A CB 0.292 19.340 19.000 0.080 0.000 1.017 156 A HN 0.777 nan 8.150 nan 0.000 0.496 157 T N -0.501 113.949 114.554 -0.173 0.000 3.003 157 T HA 0.535 4.885 4.350 -0.001 0.000 0.261 157 T C 0.562 175.236 174.700 -0.043 0.000 1.003 157 T CA 0.478 62.516 62.100 -0.103 0.000 0.917 157 T CB 0.178 68.987 68.868 -0.098 0.000 1.084 157 T HN 1.901 nan 8.240 nan 0.000 0.522 158 G N 0.244 109.034 108.800 -0.017 0.000 2.556 158 G HA2 0.465 4.424 3.960 -0.001 0.000 0.294 158 G HA3 0.465 4.424 3.960 -0.001 0.000 0.294 158 G C -1.329 173.582 174.900 0.017 0.000 1.516 158 G CA -0.768 44.333 45.100 0.002 0.000 0.824 158 G HN 0.143 nan 8.290 nan 0.000 0.535 159 S N -0.040 115.667 115.700 0.012 0.000 2.565 159 S HA 0.476 4.946 4.470 -0.001 0.000 0.274 159 S C 0.501 175.103 174.600 0.003 0.000 1.309 159 S CA -0.289 57.916 58.200 0.008 0.000 1.043 159 S CB 0.780 63.983 63.200 0.004 0.000 0.939 159 S HN 0.445 nan 8.310 nan 0.000 0.504 160 I N 3.543 124.110 120.570 -0.004 0.000 2.312 160 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 160 I C 0.754 176.862 176.117 -0.014 0.000 1.031 160 I CA -0.145 61.150 61.300 -0.008 0.000 1.293 160 I CB 0.734 38.725 38.000 -0.015 0.000 1.403 160 I HN 0.646 nan 8.210 nan 0.000 0.484 161 T N 1.602 116.151 114.554 -0.008 0.000 2.864 161 T HA 0.771 5.120 4.350 -0.001 0.000 0.289 161 T C 0.629 175.326 174.700 -0.005 0.000 1.082 161 T CA -0.135 61.961 62.100 -0.008 0.000 1.009 161 T CB 1.560 70.425 68.868 -0.005 0.000 1.234 161 T HN 0.885 nan 8.240 nan 0.000 0.526 162 G N 1.491 110.289 108.800 -0.005 0.000 2.672 162 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.324 162 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.324 162 G C 0.909 175.810 174.900 0.001 0.000 1.286 162 G CA 1.224 46.323 45.100 -0.002 0.000 1.004 162 G HN 1.069 nan 8.290 nan 0.000 0.548 163 R N -0.045 120.458 120.500 0.004 0.000 2.096 163 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 163 R C 2.231 178.536 176.300 0.009 0.000 1.127 163 R CA 2.190 58.294 56.100 0.007 0.000 0.968 163 R CB -0.417 29.888 30.300 0.009 0.000 0.861 163 R HN 0.567 nan 8.270 nan 0.000 0.440 164 D N 0.217 120.622 120.400 0.009 0.000 2.224 164 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 164 D C 1.643 177.948 176.300 0.008 0.000 0.965 164 D CA 0.568 54.576 54.000 0.013 0.000 0.852 164 D CB -0.040 40.768 40.800 0.014 0.000 0.947 164 D HN 0.160 nan 8.370 nan 0.000 0.494 165 L N 0.824 122.045 121.223 -0.003 0.000 2.156 165 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 165 L C 1.297 178.161 176.870 -0.011 0.000 1.095 165 L CA 1.663 56.492 54.840 -0.018 0.000 0.770 165 L CB -0.305 41.740 42.059 -0.024 0.000 0.914 165 L HN -0.155 nan 8.230 nan 0.000 0.439 166 D N -0.082 120.318 120.400 0.000 0.000 2.117 166 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 166 D C 2.173 178.486 176.300 0.021 0.000 0.987 166 D CA 1.442 55.447 54.000 0.008 0.000 0.829 166 D CB -0.078 40.728 40.800 0.009 0.000 0.961 166 D HN 0.480 nan 8.370 nan 0.000 0.460 167 A N 0.959 123.795 122.820 0.026 0.000 1.877 167 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 167 A C 2.194 179.820 177.584 0.069 0.000 1.186 167 A CA 0.993 53.055 52.037 0.043 0.000 0.620 167 A CB -0.793 18.231 19.000 0.040 0.000 0.822 167 A HN 0.205 nan 8.150 nan 0.000 0.443 168 L N -0.022 121.237 121.223 0.061 0.000 2.017 168 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 168 L C 2.270 179.213 176.870 0.121 0.000 1.073 168 L CA 2.234 57.132 54.840 0.097 0.000 0.745 168 L CB -0.541 41.509 42.059 -0.015 0.000 0.894 168 L HN 0.366 nan 8.230 nan 0.000 0.432 169 K N -1.207 119.213 120.400 0.033 0.000 2.160 169 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 169 K C 2.095 178.764 176.600 0.115 0.000 1.047 169 K CA 1.630 57.941 56.287 0.040 0.000 0.930 169 K CB -0.222 32.282 32.500 0.006 0.000 0.720 169 K HN 0.317 nan 8.250 nan 0.000 0.450 170 S N 0.800 116.562 115.700 0.104 0.000 2.362 170 S HA -0.155 4.315 4.470 -0.001 0.000 0.221 170 S C 1.969 176.631 174.600 0.103 0.000 1.032 170 S CA 0.783 59.035 58.200 0.086 0.000 0.973 170 S CB -0.086 63.150 63.200 0.060 0.000 0.849 170 S HN 0.341 nan 8.310 nan 0.000 0.465 171 Q N -0.361 119.521 119.800 0.136 0.000 2.197 171 Q HA -0.145 4.194 4.340 -0.001 0.000 0.207 171 Q C 1.262 177.300 176.000 0.064 0.000 0.984 171 Q CA 1.500 57.365 55.803 0.104 0.000 0.869 171 Q CB -0.129 28.700 28.738 0.152 0.000 0.906 171 Q HN 0.510 nan 8.270 nan 0.000 0.426 172 F N -0.869 119.082 119.950 0.001 0.000 2.619 172 F HA 0.009 4.535 4.527 -0.001 0.000 0.293 172 F C 1.609 177.407 175.800 -0.003 0.000 1.119 172 F CA 0.009 58.008 58.000 -0.002 0.000 1.445 172 F CB 0.120 39.116 39.000 -0.006 0.000 1.119 172 F HN 0.133 nan 8.300 nan 0.000 0.573 173 L N -0.161 121.154 121.223 0.153 0.000 2.141 173 L HA -0.024 4.316 4.340 -0.001 0.000 0.209 173 L C 1.205 178.103 176.870 0.047 0.000 1.094 173 L CA 1.460 56.352 54.840 0.087 0.000 0.763 173 L CB -0.841 41.257 42.059 0.065 0.000 0.908 173 L HN 0.204 nan 8.230 nan 0.000 0.437 177 T N 2.419 116.995 114.554 0.036 0.000 2.780 177 T HA 0.511 4.860 4.350 -0.001 0.000 0.294 177 T C 0.462 175.192 174.700 0.049 0.000 0.949 177 T CA -0.110 61.998 62.100 0.014 0.000 1.074 177 T CB 0.687 69.542 68.868 -0.021 0.000 0.910 177 T HN 0.165 nan 8.240 nan 0.000 0.501 178 L N 2.838 124.068 121.223 0.011 0.000 2.322 178 L HA 0.797 5.137 4.340 -0.001 0.000 0.281 178 L C 0.700 177.541 176.870 -0.047 0.000 1.014 178 L CA -0.714 54.150 54.840 0.039 0.000 0.815 178 L CB 1.797 43.917 42.059 0.102 0.000 1.247 178 L HN 0.772 nan 8.230 nan 0.000 0.421 179 G N 0.803 109.656 108.800 0.088 0.000 2.798 179 G HA2 0.553 4.512 3.960 -0.001 0.000 0.286 179 G HA3 0.553 4.512 3.960 -0.001 0.000 0.286 179 G C -2.693 172.474 174.900 0.445 0.000 1.389 179 G CA -0.297 44.877 45.100 0.123 0.000 0.894 179 G HN 0.497 nan 8.290 nan 0.000 0.488 180 W N 1.321 122.743 121.300 0.203 0.000 2.631 180 W HA 0.590 5.249 4.660 -0.001 0.000 0.321 180 W C -0.561 176.046 176.519 0.147 0.000 1.004 180 W CA -1.954 55.569 57.345 0.297 0.000 1.291 180 W CB 1.085 30.823 29.460 0.463 0.000 1.300 180 W HN 0.443 nan 8.180 nan 0.000 0.422 181 R N 5.069 125.832 120.500 0.438 0.000 2.220 181 R HA 0.239 4.578 4.340 -0.001 0.000 0.340 181 R C -1.591 174.829 176.300 0.198 0.000 1.076 181 R CA -0.267 55.960 56.100 0.212 0.000 0.920 181 R CB 0.356 30.739 30.300 0.139 0.000 1.062 181 R HN 0.447 nan 8.270 nan 0.000 0.469 182 Y N 5.895 126.117 120.300 -0.130 0.000 2.361 182 Y HA 0.428 4.977 4.550 -0.001 0.000 0.337 182 Y C -1.196 174.627 175.900 -0.129 0.000 0.965 182 Y CA -1.132 56.849 58.100 -0.197 0.000 1.091 182 Y CB 1.121 39.243 38.460 -0.563 0.000 1.182 182 Y HN 0.370 nan 8.280 nan 0.000 0.450 183 I N 8.849 129.220 120.570 -0.331 0.000 2.447 183 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 183 I C -2.548 173.362 176.117 -0.345 0.000 1.023 183 I CA -2.592 58.594 61.300 -0.191 0.000 1.083 183 I CB 1.903 39.834 38.000 -0.116 0.000 1.245 183 I HN 0.481 nan 8.210 nan 0.000 0.434 184 P HA 0.177 nan 4.420 nan 0.000 0.274 184 P C -0.423 176.829 177.300 -0.081 0.000 1.231 184 P CA -0.485 62.568 63.100 -0.078 0.000 0.790 184 P CB 1.034 32.786 31.700 0.086 0.000 0.951 185 K N 0.611 120.972 120.400 -0.065 0.000 2.380 185 K HA 0.185 4.505 4.320 -0.001 0.000 0.267 185 K C -0.169 176.422 176.600 -0.016 0.000 0.990 185 K CA -0.476 55.787 56.287 -0.040 0.000 0.946 185 K CB 0.165 32.650 32.500 -0.026 0.000 0.937 185 K HN 0.224 nan 8.250 nan 0.000 0.491 186 V N 2.121 122.026 119.914 -0.014 0.000 2.427 186 V HA 0.169 4.289 4.120 -0.001 0.000 0.268 186 V C 1.159 177.253 176.094 -0.001 0.000 1.046 186 V CA 0.512 62.809 62.300 -0.005 0.000 0.970 186 V CB 0.280 32.100 31.823 -0.006 0.000 1.001 186 V HN 1.096 nan 8.190 nan 0.000 0.476 187 G N 3.758 112.561 108.800 0.004 0.000 2.179 187 G HA2 0.033 3.992 3.960 -0.001 0.000 0.257 187 G HA3 0.033 3.992 3.960 -0.001 0.000 0.257 187 G C 0.154 175.058 174.900 0.006 0.000 1.010 187 G CA 0.500 45.604 45.100 0.006 0.000 0.736 187 G HN 1.651 nan 8.290 nan 0.000 0.513 188 A N -0.665 122.160 122.820 0.008 0.000 2.587 188 A HA 0.928 5.248 4.320 -0.001 0.000 0.293 188 A C -2.519 175.076 177.584 0.018 0.000 1.087 188 A CA -0.861 51.182 52.037 0.010 0.000 0.692 188 A CB 1.736 20.739 19.000 0.005 0.000 1.291 188 A HN 0.285 nan 8.150 nan 0.000 0.407 189 P HA 0.519 nan 4.420 nan 0.000 0.274 189 P C 0.570 177.899 177.300 0.047 0.000 1.237 189 P CA 1.298 64.421 63.100 0.038 0.000 0.793 189 P CB 0.875 32.594 31.700 0.033 0.000 0.977 190 G N 0.195 109.046 108.800 0.086 0.000 2.660 190 G HA2 0.227 4.186 3.960 -0.001 0.000 0.247 190 G HA3 0.227 4.186 3.960 -0.001 0.000 0.247 190 G C -0.886 174.031 174.900 0.028 0.000 1.328 190 G CA -0.317 44.844 45.100 0.103 0.000 0.884 190 G HN 0.709 nan 8.290 nan 0.000 0.531 191 A N -0.854 121.923 122.820 -0.072 0.000 2.312 191 A HA 0.798 5.117 4.320 -0.001 0.000 0.326 191 A C 0.839 178.301 177.584 -0.203 0.000 1.172 191 A CA 0.932 52.768 52.037 -0.336 0.000 0.821 191 A CB 1.572 20.297 19.000 -0.459 0.000 1.166 191 A HN 1.196 nan 8.150 nan 0.000 0.493 192 E N 1.038 121.102 120.200 -0.227 0.000 2.140 192 E HA 0.137 4.487 4.350 -0.001 0.000 0.191 192 E C -0.163 176.351 176.600 -0.142 0.000 0.973 192 E CA 0.764 57.080 56.400 -0.141 0.000 0.829 192 E CB 0.078 29.712 29.700 -0.109 0.000 0.781 192 E HN 0.553 nan 8.360 nan 0.000 0.466 193 L N -0.304 120.791 121.223 -0.214 0.000 2.464 193 L HA 0.565 4.904 4.340 -0.001 0.000 0.266 193 L C -1.593 175.164 176.870 -0.188 0.000 0.965 193 L CA -0.342 54.407 54.840 -0.152 0.000 0.833 193 L CB 2.355 44.354 42.059 -0.101 0.000 1.296 193 L HN -0.125 nan 8.230 nan 0.000 0.405 194 S N 4.448 120.115 115.700 -0.056 0.000 2.680 194 S HA 0.645 5.115 4.470 -0.001 0.000 0.262 194 S C -1.677 172.948 174.600 0.042 0.000 1.138 194 S CA -0.519 57.751 58.200 0.117 0.000 1.072 194 S CB 0.563 63.891 63.200 0.213 0.000 1.097 194 S HN 0.765 nan 8.310 nan 0.000 0.468 195 Q N 3.132 122.968 119.800 0.061 0.000 2.391 195 Q HA 0.569 4.909 4.340 -0.001 0.000 0.279 195 Q C -1.634 174.285 176.000 -0.136 0.000 1.028 195 Q CA -0.891 54.832 55.803 -0.134 0.000 0.836 195 Q CB 0.786 29.510 28.738 -0.023 0.000 1.414 195 Q HN 0.398 nan 8.270 nan 0.000 0.397 196 F N 0.507 120.466 119.950 0.014 0.000 2.375 196 F HA 0.599 5.126 4.527 -0.001 0.000 0.333 196 F C 0.072 175.855 175.800 -0.027 0.000 1.104 196 F CA -0.591 57.401 58.000 -0.014 0.000 1.149 196 F CB 1.644 40.511 39.000 -0.222 0.000 1.190 196 F HN 0.325 nan 8.300 nan 0.000 0.533 197 V N 3.551 123.607 119.914 0.236 0.000 2.789 197 V HA 0.432 4.552 4.120 -0.001 0.000 0.311 197 V C -1.110 175.041 176.094 0.095 0.000 1.073 197 V CA -0.889 61.483 62.300 0.120 0.000 0.921 197 V CB 2.203 34.100 31.823 0.123 0.000 1.009 197 V HN 0.550 nan 8.190 nan 0.000 0.426 198 L N 4.055 125.309 121.223 0.052 0.000 2.296 198 L HA 0.598 4.937 4.340 -0.001 0.000 0.286 198 L C -1.352 175.571 176.870 0.088 0.000 1.023 198 L CA -0.203 54.676 54.840 0.066 0.000 0.812 198 L CB 1.157 43.237 42.059 0.035 0.000 1.223 198 L HN 0.667 nan 8.230 nan 0.000 0.421 199 Y N 7.078 127.381 120.300 0.006 0.000 2.575 199 Y HA 0.565 5.115 4.550 -0.001 0.000 0.326 199 Y C -2.397 173.499 175.900 -0.006 0.000 0.979 199 Y CA -3.264 54.835 58.100 -0.003 0.000 1.286 199 Y CB 0.758 39.214 38.460 -0.007 0.000 1.093 199 Y HN 0.551 nan 8.280 nan 0.000 0.501 200 P HA 0.138 nan 4.420 nan 0.000 0.271 200 P C -0.999 176.444 177.300 0.239 0.000 1.233 200 P CA 0.315 63.527 63.100 0.187 0.000 0.764 200 P CB 0.706 32.465 31.700 0.098 0.000 0.825 201 Q N 2.647 122.511 119.800 0.106 0.000 3.110 201 Q HA 0.859 5.198 4.340 -0.001 0.000 0.360 201 Q C -0.492 175.508 176.000 -0.001 0.000 0.820 201 Q CA -1.119 54.702 55.803 0.030 0.000 0.845 201 Q CB 0.831 29.491 28.738 -0.129 0.000 1.357 201 Q HN 0.472 nan 8.270 nan 0.000 0.480 205 V N 2.912 122.799 119.914 -0.044 0.000 2.530 205 V HA 0.049 4.168 4.120 -0.001 0.000 0.282 205 V C 0.889 176.932 176.094 -0.085 0.000 1.048 205 V CA 0.498 62.727 62.300 -0.118 0.000 0.997 205 V CB 1.357 33.022 31.823 -0.264 0.000 0.987 205 V HN 0.668 nan 8.190 nan 0.000 0.477 206 E N 1.833 121.986 120.200 -0.078 0.000 2.132 206 E HA 0.094 4.443 4.350 -0.001 0.000 0.193 206 E C 0.684 177.247 176.600 -0.062 0.000 0.951 206 E CA 0.737 57.103 56.400 -0.056 0.000 0.843 206 E CB 0.466 30.143 29.700 -0.039 0.000 0.807 206 E HN 0.903 nan 8.360 nan 0.000 0.467 207 T N -1.851 112.657 114.554 -0.077 0.000 2.903 207 T HA 0.845 5.194 4.350 -0.001 0.000 0.299 207 T C -0.884 173.749 174.700 -0.111 0.000 1.093 207 T CA -0.842 61.213 62.100 -0.074 0.000 1.002 207 T CB 2.142 70.982 68.868 -0.047 0.000 1.127 207 T HN 0.058 nan 8.240 nan 0.000 0.488 208 A N 1.458 124.219 122.820 -0.099 0.000 2.517 208 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 208 A C -1.070 176.476 177.584 -0.064 0.000 1.050 208 A CA -0.904 51.060 52.037 -0.121 0.000 0.694 208 A CB 1.440 20.343 19.000 -0.161 0.000 1.277 208 A HN 0.865 nan 8.150 nan 0.000 0.400 209 E N 0.565 120.734 120.200 -0.052 0.000 2.222 209 E HA 0.520 4.869 4.350 -0.001 0.000 0.267 209 E C -1.081 175.591 176.600 0.120 0.000 0.884 209 E CA -0.801 55.621 56.400 0.037 0.000 0.764 209 E CB 2.786 32.530 29.700 0.073 0.000 1.169 209 E HN 0.469 nan 8.360 nan 0.000 0.413 210 V N 1.802 121.800 119.914 0.140 0.000 2.837 210 V HA 0.907 5.027 4.120 -0.001 0.000 0.310 210 V C 0.101 176.306 176.094 0.185 0.000 1.059 210 V CA 0.381 62.794 62.300 0.190 0.000 1.004 210 V CB 1.448 33.326 31.823 0.092 0.000 1.045 210 V HN 0.840 nan 8.190 nan 0.000 0.465 211 G N 3.937 112.839 108.800 0.169 0.000 2.341 211 G HA2 0.301 4.260 3.960 -0.001 0.000 0.299 211 G HA3 0.301 4.260 3.960 -0.001 0.000 0.299 211 G C -1.683 173.152 174.900 -0.108 0.000 1.274 211 G CA -0.912 44.068 45.100 -0.199 0.000 0.853 211 G HN 0.651 nan 8.290 nan 0.000 0.493 212 K N 0.458 120.689 120.400 -0.281 0.000 2.264 212 K HA 0.535 4.854 4.320 -0.001 0.000 0.277 212 K C 0.150 176.742 176.600 -0.013 0.000 1.067 212 K CA -0.271 55.959 56.287 -0.095 0.000 0.900 212 K CB 1.620 34.066 32.500 -0.090 0.000 1.124 212 K HN 0.639 nan 8.250 nan 0.000 0.469 213 G N 1.139 110.027 108.800 0.148 0.000 2.371 213 G HA2 0.445 4.405 3.960 -0.001 0.000 0.326 213 G HA3 0.445 4.405 3.960 -0.001 0.000 0.326 213 G C -0.582 174.382 174.900 0.106 0.000 1.127 213 G CA -0.428 44.803 45.100 0.217 0.000 0.885 213 G HN 0.536 nan 8.290 nan 0.000 0.477 214 S N 0.373 116.118 115.700 0.075 0.000 2.588 214 S HA 0.815 5.284 4.470 -0.001 0.000 0.275 214 S C -0.774 173.798 174.600 -0.046 0.000 1.130 214 S CA -0.829 57.374 58.200 0.007 0.000 0.855 214 S CB 1.719 64.911 63.200 -0.014 0.000 1.116 214 S HN 1.473 nan 8.310 nan 0.000 0.472 215 L N -1.081 120.073 121.223 -0.115 0.000 2.469 215 L HA 0.859 5.198 4.340 -0.001 0.000 0.256 215 L C -1.448 175.251 176.870 -0.286 0.000 1.006 215 L CA -0.890 53.811 54.840 -0.232 0.000 0.832 215 L CB 2.197 44.086 42.059 -0.282 0.000 1.421 215 L HN 0.925 nan 8.230 nan 0.000 0.410 216 K N 1.871 122.052 120.400 -0.366 0.000 2.553 216 K HA 0.428 4.748 4.320 -0.001 0.000 0.250 216 K C -2.133 174.264 176.600 -0.337 0.000 0.953 216 K CA -0.431 55.694 56.287 -0.270 0.000 0.800 216 K CB 1.532 33.946 32.500 -0.144 0.000 1.243 216 K HN 0.706 nan 8.250 nan 0.000 0.435 217 W N 2.192 123.481 121.300 -0.018 0.000 2.315 217 W HA 0.319 4.978 4.660 -0.001 0.000 0.316 217 W C -0.017 176.522 176.519 0.033 0.000 1.211 217 W CA -0.460 56.904 57.345 0.032 0.000 1.201 217 W CB 1.814 31.312 29.460 0.063 0.000 1.184 217 W HN 0.280 nan 8.180 nan 0.000 0.544 218 T N 3.021 117.760 114.554 0.308 0.000 2.786 218 T HA 0.199 4.549 4.350 -0.001 0.000 0.283 218 T C -0.403 174.428 174.700 0.219 0.000 0.992 218 T CA -0.864 61.359 62.100 0.205 0.000 0.954 218 T CB 0.686 69.632 68.868 0.129 0.000 0.934 218 T HN 0.297 nan 8.240 nan 0.000 0.440 219 E N 2.535 122.831 120.200 0.160 0.000 2.414 219 E HA 0.238 4.588 4.350 -0.001 0.000 0.263 219 E C -0.414 176.253 176.600 0.112 0.000 1.000 219 E CA 0.062 56.538 56.400 0.125 0.000 0.914 219 E CB 0.600 30.358 29.700 0.097 0.000 0.948 219 E HN 0.411 nan 8.360 nan 0.000 0.444 220 L N 2.184 123.470 121.223 0.105 0.000 2.342 220 L HA 0.396 4.736 4.340 -0.001 0.000 0.271 220 L C 0.480 177.387 176.870 0.062 0.000 1.008 220 L CA -0.861 54.033 54.840 0.089 0.000 0.818 220 L CB 1.981 44.089 42.059 0.081 0.000 1.296 220 L HN 0.653 nan 8.230 nan 0.000 0.427 221 T N -0.729 113.822 114.554 -0.005 0.000 2.881 221 T HA 0.534 4.883 4.350 -0.001 0.000 0.278 221 T C -2.513 172.022 174.700 -0.275 0.000 0.982 221 T CA -1.853 60.170 62.100 -0.128 0.000 0.989 221 T CB 1.564 70.377 68.868 -0.091 0.000 1.058 221 T HN 0.208 nan 8.240 nan 0.000 0.529 225 S N 1.452 117.179 115.700 0.044 0.000 2.293 225 S HA 0.284 4.754 4.470 -0.001 0.000 0.154 225 S C -2.360 172.212 174.600 -0.046 0.000 1.602 225 S CA -1.305 56.803 58.200 -0.152 0.000 1.260 225 S CB 0.872 63.906 63.200 -0.278 0.000 1.270 225 S HN 0.039 nan 8.310 nan 0.000 0.416 226 P HA 0.033 nan 4.420 nan 0.000 0.220 226 P C 0.869 178.297 177.300 0.213 0.000 1.148 226 P CA 0.760 63.948 63.100 0.146 0.000 0.803 226 P CB 0.193 31.955 31.700 0.104 0.000 0.782 227 A N -1.043 121.775 122.820 -0.002 0.000 2.390 227 A HA 0.133 4.453 4.320 -0.001 0.000 0.232 227 A C 1.719 179.153 177.584 -0.251 0.000 1.233 227 A CA 0.251 52.271 52.037 -0.028 0.000 0.907 227 A CB -0.121 18.867 19.000 -0.020 0.000 0.967 227 A HN 0.146 nan 8.150 nan 0.000 0.512 228 Q N -2.001 117.559 119.800 -0.400 0.000 2.081 228 Q HA 0.072 4.411 4.340 -0.001 0.000 0.220 228 Q C 1.150 176.733 176.000 -0.695 0.000 0.775 228 Q CA 0.153 55.575 55.803 -0.635 0.000 0.983 228 Q CB 0.031 28.516 28.738 -0.423 0.000 1.188 228 Q HN 0.821 nan 8.270 nan 0.000 0.458 229 Y N -0.129 119.903 120.300 -0.447 0.000 2.207 229 Y HA -0.297 4.253 4.550 -0.001 0.000 0.287 229 Y C 1.994 177.756 175.900 -0.231 0.000 1.156 229 Y CA 1.452 59.396 58.100 -0.260 0.000 1.182 229 Y CB -1.213 37.190 38.460 -0.094 0.000 0.979 229 Y HN 0.208 nan 8.280 nan 0.000 0.521 230 Y N -0.743 119.094 120.300 -0.772 0.000 2.373 230 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 230 Y C 1.980 177.682 175.900 -0.330 0.000 1.129 230 Y CA 0.308 58.089 58.100 -0.531 0.000 1.226 230 Y CB -1.089 36.977 38.460 -0.657 0.000 1.000 230 Y HN 0.175 nan 8.280 nan 0.000 0.549 231 I N 0.027 120.162 120.570 -0.726 0.000 2.193 231 I HA -0.206 3.964 4.170 -0.001 0.000 0.240 231 I C 2.308 178.227 176.117 -0.330 0.000 1.084 231 I CA 1.056 62.069 61.300 -0.478 0.000 1.365 231 I CB -0.535 37.150 38.000 -0.526 0.000 1.064 231 I HN 0.114 nan 8.210 nan 0.000 0.410 232 V N 1.588 121.339 119.914 -0.272 0.000 2.287 232 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 232 V C 2.111 178.081 176.094 -0.207 0.000 1.053 232 V CA 2.101 64.287 62.300 -0.190 0.000 1.027 232 V CB -0.888 30.824 31.823 -0.185 0.000 0.646 232 V HN 0.460 nan 8.190 nan 0.000 0.447 233 N N -0.091 118.530 118.700 -0.131 0.000 2.309 233 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 233 N C 2.034 177.488 175.510 -0.093 0.000 1.018 233 N CA 1.429 54.446 53.050 -0.056 0.000 0.876 233 N CB -0.318 38.196 38.487 0.045 0.000 0.972 233 N HN 0.399 nan 8.380 nan 0.000 0.434 234 S N 0.889 116.490 115.700 -0.166 0.000 2.371 234 S HA 0.096 4.566 4.470 -0.001 0.000 0.224 234 S C 2.049 176.495 174.600 -0.256 0.000 1.029 234 S CA 0.448 58.536 58.200 -0.187 0.000 0.978 234 S CB -0.117 62.829 63.200 -0.423 0.000 0.833 234 S HN 0.228 nan 8.310 nan 0.000 0.466 235 L N 1.258 122.219 121.223 -0.436 0.000 2.017 235 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 235 L C 2.798 179.295 176.870 -0.622 0.000 1.073 235 L CA 1.260 55.727 54.840 -0.621 0.000 0.745 235 L CB -0.726 40.650 42.059 -1.137 0.000 0.894 235 L HN 0.323 nan 8.230 nan 0.000 0.432 236 A N 0.010 122.506 122.820 -0.539 0.000 2.024 236 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 236 A C 2.429 180.000 177.584 -0.021 0.000 1.164 236 A CA 1.963 53.885 52.037 -0.191 0.000 0.643 236 A CB -0.613 18.394 19.000 0.012 0.000 0.806 236 A HN 0.549 nan 8.150 nan 0.000 0.451 237 S N -0.903 114.785 115.700 -0.019 0.000 2.562 237 S HA 0.222 4.692 4.470 -0.001 0.000 0.221 237 S C 0.487 175.147 174.600 0.100 0.000 0.975 237 S CA -0.181 58.054 58.200 0.058 0.000 0.918 237 S CB -0.516 62.732 63.200 0.079 0.000 0.772 237 S HN 0.360 nan 8.310 nan 0.000 0.531 238 L N 2.975 124.269 121.223 0.118 0.000 2.295 238 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 238 L C -2.552 174.463 176.870 0.241 0.000 1.079 238 L CA -2.256 52.713 54.840 0.216 0.000 0.830 238 L CB 0.459 42.694 42.059 0.294 0.000 1.200 238 L HN 0.009 nan 8.230 nan 0.000 0.438 239 P HA 0.053 nan 4.420 nan 0.000 0.267 239 P C -0.255 177.150 177.300 0.175 0.000 1.205 239 P CA 0.185 63.372 63.100 0.145 0.000 0.765 239 P CB 0.460 32.230 31.700 0.116 0.000 0.828 240 I N 4.141 124.715 120.570 0.006 0.000 2.256 240 I HA 0.094 4.264 4.170 -0.001 0.000 0.294 240 I C 1.437 177.576 176.117 0.037 0.000 1.127 240 I CA -0.063 61.160 61.300 -0.129 0.000 1.247 240 I CB 0.066 37.818 38.000 -0.414 0.000 1.460 240 I HN 0.316 nan 8.210 nan 0.000 0.511 241 K N 3.534 124.022 120.400 0.148 0.000 2.097 241 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 241 K C 0.652 177.308 176.600 0.095 0.000 1.050 241 K CA 0.838 57.193 56.287 0.112 0.000 0.938 241 K CB 0.109 32.685 32.500 0.127 0.000 0.718 241 K HN 0.347 nan 8.250 nan 0.000 0.442 242 R N -0.388 120.190 120.500 0.130 0.000 2.907 242 R HA 0.105 4.444 4.340 -0.001 0.000 0.246 242 R C -2.044 174.357 176.300 0.170 0.000 1.082 242 R CA -0.204 55.963 56.100 0.113 0.000 1.003 242 R CB 0.747 31.104 30.300 0.095 0.000 1.261 242 R HN -0.181 nan 8.270 nan 0.000 0.474 243 V N 4.475 124.472 119.914 0.138 0.000 2.439 243 V HA 0.193 4.312 4.120 -0.001 0.000 0.271 243 V C 1.264 177.442 176.094 0.141 0.000 1.040 243 V CA 0.813 63.217 62.300 0.174 0.000 1.002 243 V CB 1.021 32.926 31.823 0.136 0.000 1.000 243 V HN 0.986 nan 8.190 nan 0.000 0.477 244 T N 0.877 115.520 114.554 0.147 0.000 3.014 244 T HA 0.318 4.668 4.350 -0.001 0.000 0.250 244 T C 0.562 175.322 174.700 0.101 0.000 1.060 244 T CA 0.784 62.949 62.100 0.109 0.000 1.040 244 T CB 0.225 69.151 68.868 0.097 0.000 0.971 244 T HN 0.905 nan 8.240 nan 0.000 0.497 245 Q N -0.068 119.802 119.800 0.116 0.000 2.315 245 Q HA 0.841 5.180 4.340 -0.001 0.000 0.273 245 Q C -1.176 174.906 176.000 0.135 0.000 1.053 245 Q CA -0.831 55.040 55.803 0.113 0.000 0.817 245 Q CB 1.815 30.611 28.738 0.096 0.000 1.326 245 Q HN 1.089 nan 8.270 nan 0.000 0.423 246 A N 0.909 123.821 122.820 0.154 0.000 2.497 246 A HA 0.834 5.153 4.320 -0.001 0.000 0.280 246 A C -0.509 177.192 177.584 0.194 0.000 1.065 246 A CA 0.050 52.205 52.037 0.197 0.000 0.781 246 A CB 0.587 19.785 19.000 0.330 0.000 1.289 246 A HN 2.175 nan 8.150 nan 0.000 0.415 247 V N 0.140 120.040 119.914 -0.024 0.000 3.049 247 V HA 0.918 5.038 4.120 -0.001 0.000 0.309 247 V C -1.376 174.448 176.094 -0.449 0.000 1.148 247 V CA -0.961 61.261 62.300 -0.130 0.000 0.990 247 V CB 1.802 33.612 31.823 -0.020 0.000 1.039 247 V HN 1.256 nan 8.190 nan 0.000 0.430 248 L N 4.849 125.769 121.223 -0.505 0.000 2.343 248 L HA 0.856 5.196 4.340 -0.001 0.000 0.278 248 L C -0.394 176.294 176.870 -0.303 0.000 0.996 248 L CA -0.318 54.203 54.840 -0.531 0.000 0.831 248 L CB 1.568 43.141 42.059 -0.810 0.000 1.232 248 L HN 1.056 nan 8.230 nan 0.000 0.413 249 V N 0.853 120.617 119.914 -0.249 0.000 2.715 249 V HA 1.060 5.179 4.120 -0.001 0.000 0.310 249 V C -0.231 175.777 176.094 -0.143 0.000 1.054 249 V CA 0.021 62.181 62.300 -0.233 0.000 0.928 249 V CB 1.131 32.719 31.823 -0.392 0.000 1.007 249 V HN 0.930 nan 8.190 nan 0.000 0.437 250 E N 1.114 121.243 120.200 -0.118 0.000 2.288 250 E HA 0.906 5.255 4.350 -0.001 0.000 0.268 250 E C 0.068 176.631 176.600 -0.062 0.000 0.885 250 E CA -0.275 56.088 56.400 -0.063 0.000 0.767 250 E CB 1.802 31.480 29.700 -0.038 0.000 1.220 250 E HN 2.101 nan 8.360 nan 0.000 0.427 251 G N 0.364 109.145 108.800 -0.032 0.000 2.637 251 G HA2 0.567 4.526 3.960 -0.001 0.000 0.112 251 G HA3 0.567 4.526 3.960 -0.001 0.000 0.112 251 G C -0.598 174.295 174.900 -0.012 0.000 1.181 251 G CA 0.204 45.287 45.100 -0.027 0.000 1.150 251 G HN 1.155 nan 8.290 nan 0.000 0.561 252 R N -1.033 119.458 120.500 -0.014 0.000 2.752 252 R HA 0.829 5.168 4.340 -0.001 0.000 0.271 252 R C -1.366 174.913 176.300 -0.035 0.000 1.026 252 R CA -0.317 55.768 56.100 -0.025 0.000 0.901 252 R CB 1.480 31.763 30.300 -0.028 0.000 1.243 252 R HN 1.591 nan 8.270 nan 0.000 0.463 253 A N 1.606 124.383 122.820 -0.071 0.000 2.414 253 A HA 0.731 5.050 4.320 -0.001 0.000 0.306 253 A C -1.025 176.514 177.584 -0.075 0.000 1.054 253 A CA -0.964 51.023 52.037 -0.083 0.000 0.724 253 A CB 1.376 20.281 19.000 -0.158 0.000 1.267 253 A HN 0.629 nan 8.150 nan 0.000 0.418 254 I N 2.823 123.365 120.570 -0.047 0.000 2.466 254 I HA 0.317 4.486 4.170 -0.001 0.000 0.279 254 I C -1.089 175.017 176.117 -0.017 0.000 1.033 254 I CA 0.007 61.288 61.300 -0.032 0.000 1.123 254 I CB 1.194 39.181 38.000 -0.021 0.000 1.237 254 I HN 0.454 nan 8.210 nan 0.000 0.460 255 L N 5.598 126.814 121.223 -0.011 0.000 2.329 255 L HA 0.582 4.921 4.340 -0.001 0.000 0.279 255 L C 0.217 177.115 176.870 0.046 0.000 1.014 255 L CA -0.822 54.039 54.840 0.035 0.000 0.814 255 L CB 1.627 43.713 42.059 0.045 0.000 1.257 255 L HN 0.471 nan 8.230 nan 0.000 0.424 256 R N 2.442 122.975 120.500 0.056 0.000 2.419 256 R HA 0.424 4.763 4.340 -0.001 0.000 0.305 256 R C 0.264 176.543 176.300 -0.034 0.000 1.242 256 R CA -0.297 55.803 56.100 -0.001 0.000 1.105 256 R CB 0.786 31.077 30.300 -0.014 0.000 1.116 256 R HN 0.772 nan 8.270 nan 0.000 0.523 260 A N 0.966 123.588 122.820 -0.329 0.000 2.483 260 A HA 0.723 5.042 4.320 -0.001 0.000 0.238 260 A C 0.605 178.110 177.584 -0.131 0.000 1.070 260 A CA 0.846 52.704 52.037 -0.299 0.000 0.770 260 A CB 0.147 18.853 19.000 -0.490 0.000 1.008 260 A HN 1.193 nan 8.150 nan 0.000 0.497 261 R N 0.272 120.731 120.500 -0.068 0.000 2.663 261 R HA 0.541 4.881 4.340 -0.001 0.000 0.267 261 R C -1.915 174.381 176.300 -0.005 0.000 1.038 261 R CA -0.880 55.202 56.100 -0.029 0.000 0.886 261 R CB 0.716 31.007 30.300 -0.016 0.000 1.249 261 R HN 0.390 nan 8.270 nan 0.000 0.463 262 V N 3.508 123.424 119.914 0.003 0.000 2.637 262 V HA 0.245 4.365 4.120 -0.001 0.000 0.296 262 V C 0.705 176.809 176.094 0.016 0.000 1.046 262 V CA -0.113 62.197 62.300 0.017 0.000 1.066 262 V CB 0.669 32.502 31.823 0.017 0.000 0.968 262 V HN 0.659 nan 8.190 nan 0.000 0.483 263 I N 2.283 122.853 120.570 0.000 0.000 2.569 263 I HA 0.923 5.092 4.170 -0.001 0.000 0.296 263 I C -0.304 175.852 176.117 0.066 0.000 1.028 263 I CA -0.530 60.764 61.300 -0.010 0.000 1.082 263 I CB 2.013 39.916 38.000 -0.161 0.000 1.264 263 I HN 0.840 nan 8.210 nan 0.000 0.429 264 E N 0.000 120.357 120.200 0.262 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 264 E CA 0.000 56.616 56.400 0.360 0.000 0.976 264 E CB 0.000 29.801 29.700 0.168 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440