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 1o68_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLITVNTLQK XKAAGEKIAX LTAYESSFAA LXDDAGVEXL LVGDSLGXAV DATA SEQUENCE QGRKSTLPVS LRDXCYHTEC VARGAKNAXI VSDLPFGAYQ QSKEQAFAAA DATA SEQUENCE AELXAAGAHX VKLEGGVWXA ETTEFLQXRG IPVCAHIGLT PQSVFAXXXX DATA SEQUENCE XXXXXXXKAQ ALLNDAKAHD DAGAAVVLXE CVLAELAKKV TETVSCPTIG DATA SEQUENCE IGAGADCDGQ VLVXHDXLGI FPGKTAKFVK NFXQGHDSVQ AAVRAYVAEV DATA SEQUENCE KAKTFPA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.201 58.200 0.001 0.000 1.107 0 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1 L N 2.031 123.261 121.223 0.012 0.000 2.514 1 L HA 0.281 4.620 4.340 -0.000 0.000 0.280 1 L C -0.325 176.560 176.870 0.025 0.000 1.223 1 L CA -0.362 54.493 54.840 0.025 0.000 0.864 1 L CB -0.205 41.871 42.059 0.029 0.000 1.118 1 L HN 0.464 nan 8.230 nan 0.000 0.494 2 I N 2.642 123.235 120.570 0.038 0.000 2.301 2 I HA 0.192 4.361 4.170 -0.000 0.000 0.292 2 I C 0.660 176.806 176.117 0.050 0.000 1.046 2 I CA 0.106 61.425 61.300 0.031 0.000 1.282 2 I CB 0.647 38.660 38.000 0.021 0.000 1.409 2 I HN 0.683 nan 8.210 nan 0.000 0.484 3 T N 2.270 116.841 114.554 0.029 0.000 2.927 3 T HA 0.472 4.822 4.350 -0.000 0.000 0.286 3 T C 1.232 175.942 174.700 0.017 0.000 1.040 3 T CA -0.692 61.423 62.100 0.025 0.000 1.010 3 T CB 1.979 70.850 68.868 0.005 0.000 1.177 3 T HN 0.149 nan 8.240 nan 0.000 0.546 4 V N 1.522 121.443 119.914 0.013 0.000 2.490 4 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 4 V C 2.776 178.872 176.094 0.002 0.000 1.061 4 V CA 2.274 64.579 62.300 0.007 0.000 1.064 4 V CB -1.270 30.556 31.823 0.005 0.000 0.670 4 V HN 0.995 nan 8.190 nan 0.000 0.461 5 N N -0.007 118.694 118.700 0.000 0.000 2.120 5 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 5 N C 1.780 177.289 175.510 -0.002 0.000 1.024 5 N CA 1.888 54.937 53.050 -0.002 0.000 0.852 5 N CB -0.021 38.463 38.487 -0.004 0.000 1.003 5 N HN 0.502 nan 8.380 nan 0.000 0.424 6 T N 1.934 116.488 114.554 -0.000 0.000 2.699 6 T HA -0.138 4.211 4.350 -0.000 0.000 0.268 6 T C 1.981 176.679 174.700 -0.003 0.000 1.036 6 T CA 1.168 63.267 62.100 -0.001 0.000 1.147 6 T CB -0.289 68.580 68.868 0.001 0.000 0.862 6 T HN 0.225 nan 8.240 nan 0.000 0.446 7 L N 0.529 121.750 121.223 -0.002 0.000 2.093 7 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 7 L C 2.907 179.773 176.870 -0.006 0.000 1.085 7 L CA 1.300 56.137 54.840 -0.005 0.000 0.755 7 L CB -0.668 41.388 42.059 -0.004 0.000 0.904 7 L HN 0.299 nan 8.230 nan 0.000 0.435 8 Q N 0.150 119.947 119.800 -0.004 0.000 2.084 8 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 8 Q C 0.938 176.935 176.000 -0.005 0.000 0.978 8 Q CA 1.066 56.867 55.803 -0.004 0.000 0.844 8 Q CB 0.015 28.752 28.738 -0.003 0.000 0.898 8 Q HN 0.413 nan 8.270 nan 0.000 0.426 12 A N 1.429 124.244 122.820 -0.007 0.000 1.933 12 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 12 A C 2.072 179.652 177.584 -0.007 0.000 1.175 12 A CA 2.092 54.125 52.037 -0.006 0.000 0.628 12 A CB -0.547 18.450 19.000 -0.005 0.000 0.814 12 A HN 0.446 nan 8.150 nan 0.000 0.444 13 A N -2.025 120.790 122.820 -0.008 0.000 2.218 13 A HA 0.414 4.734 4.320 -0.000 0.000 0.209 13 A C 1.782 179.360 177.584 -0.010 0.000 1.168 13 A CA 1.194 53.226 52.037 -0.008 0.000 0.804 13 A CB -0.830 18.165 19.000 -0.009 0.000 0.834 13 A HN 1.911 nan 8.150 nan 0.000 0.482 14 G N -0.421 108.372 108.800 -0.011 0.000 2.147 14 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 14 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 14 G C -0.054 174.837 174.900 -0.015 0.000 1.005 14 G CA 0.390 45.482 45.100 -0.012 0.000 0.713 14 G HN 0.748 nan 8.290 nan 0.000 0.515 15 E N 0.999 121.190 120.200 -0.016 0.000 2.044 15 E HA 0.351 4.701 4.350 -0.000 0.000 0.282 15 E C 0.411 176.996 176.600 -0.025 0.000 1.031 15 E CA -0.873 55.515 56.400 -0.020 0.000 0.824 15 E CB 0.322 30.011 29.700 -0.019 0.000 1.076 15 E HN 0.074 nan 8.360 nan 0.000 0.395 16 K N 3.857 124.239 120.400 -0.030 0.000 2.489 16 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 16 K C 0.168 176.741 176.600 -0.045 0.000 1.000 16 K CA 0.273 56.538 56.287 -0.037 0.000 1.012 16 K CB 0.312 32.786 32.500 -0.043 0.000 0.903 16 K HN 0.537 nan 8.250 nan 0.000 0.485 17 I N 2.194 122.741 120.570 -0.038 0.000 2.365 17 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 17 I C 0.682 176.775 176.117 -0.039 0.000 1.004 17 I CA -0.388 60.891 61.300 -0.034 0.000 1.311 17 I CB 1.482 39.469 38.000 -0.021 0.000 1.401 17 I HN 0.584 nan 8.210 nan 0.000 0.491 21 T N -0.333 114.099 114.554 -0.204 0.000 2.868 21 T HA 0.791 5.140 4.350 -0.000 0.000 0.292 21 T C -0.207 174.172 174.700 -0.535 0.000 1.028 21 T CA -0.031 61.870 62.100 -0.332 0.000 1.059 21 T CB 1.802 70.506 68.868 -0.273 0.000 0.991 21 T HN 0.893 nan 8.240 nan 0.000 0.531 22 A N 1.520 123.879 122.820 -0.768 0.000 2.513 22 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 22 A C -0.916 176.279 177.584 -0.648 0.000 1.052 22 A CA -0.992 50.681 52.037 -0.606 0.000 0.714 22 A CB 0.731 19.578 19.000 -0.255 0.000 1.279 22 A HN 0.918 nan 8.150 nan 0.000 0.397 23 Y N 0.326 120.660 120.300 0.056 0.000 2.610 23 Y HA 0.360 4.910 4.550 -0.000 0.000 0.254 23 Y C 0.489 176.514 175.900 0.208 0.000 1.110 23 Y CA -0.150 58.004 58.100 0.091 0.000 1.238 23 Y CB 0.872 39.308 38.460 -0.040 0.000 1.322 23 Y HN 0.666 nan 8.280 nan 0.000 0.547 24 E N -0.318 120.031 120.200 0.247 0.000 2.393 24 E HA 0.259 4.608 4.350 -0.000 0.000 0.273 24 E C 0.208 176.873 176.600 0.109 0.000 0.918 24 E CA 0.106 56.630 56.400 0.208 0.000 0.773 24 E CB 1.966 31.852 29.700 0.310 0.000 1.275 24 E HN 0.042 nan 8.360 nan 0.000 0.451 25 S N 0.253 115.979 115.700 0.043 0.000 2.355 25 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 25 S C 1.747 176.340 174.600 -0.012 0.000 1.031 25 S CA 1.647 59.846 58.200 -0.001 0.000 0.993 25 S CB -0.221 62.964 63.200 -0.026 0.000 0.859 25 S HN 0.343 nan 8.310 nan 0.000 0.453 26 S N 1.424 117.098 115.700 -0.043 0.000 2.356 26 S HA 0.069 4.539 4.470 -0.000 0.000 0.223 26 S C 1.497 175.997 174.600 -0.166 0.000 1.032 26 S CA 1.472 59.584 58.200 -0.148 0.000 1.005 26 S CB -0.689 62.347 63.200 -0.273 0.000 0.867 26 S HN 0.586 nan 8.310 nan 0.000 0.449 27 F N 1.758 121.684 119.950 -0.040 0.000 2.186 27 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 27 F C 2.581 178.334 175.800 -0.079 0.000 1.090 27 F CA 0.728 58.689 58.000 -0.065 0.000 1.307 27 F CB -0.466 38.490 39.000 -0.073 0.000 1.019 27 F HN 0.182 nan 8.300 nan 0.000 0.489 28 A N 0.067 122.946 122.820 0.099 0.000 1.902 28 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 28 A C 2.359 179.937 177.584 -0.010 0.000 1.181 28 A CA 1.728 53.773 52.037 0.012 0.000 0.623 28 A CB -1.210 17.780 19.000 -0.015 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 A N -0.521 122.288 122.820 -0.019 0.000 1.930 29 A HA 0.204 4.523 4.320 -0.000 0.000 0.217 29 A C 1.445 179.011 177.584 -0.031 0.000 1.175 29 A CA 0.935 52.954 52.037 -0.031 0.000 0.627 29 A CB -0.640 18.335 19.000 -0.042 0.000 0.815 29 A HN 0.643 nan 8.150 nan 0.000 0.443 33 D N 1.530 121.915 120.400 -0.023 0.000 2.178 33 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 33 D C 1.669 177.955 176.300 -0.023 0.000 0.980 33 D CA 1.304 55.290 54.000 -0.023 0.000 0.842 33 D CB -0.223 40.563 40.800 -0.024 0.000 0.948 33 D HN 0.317 nan 8.370 nan 0.000 0.472 34 A N -0.404 122.401 122.820 -0.025 0.000 2.235 34 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 34 A C 1.727 179.294 177.584 -0.029 0.000 1.172 34 A CA 1.026 53.046 52.037 -0.028 0.000 0.786 34 A CB -0.258 18.723 19.000 -0.032 0.000 0.804 34 A HN 0.258 nan 8.150 nan 0.000 0.479 35 G N -1.738 107.046 108.800 -0.026 0.000 2.141 35 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.231 35 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.231 35 G C 0.124 175.008 174.900 -0.027 0.000 0.984 35 G CA -0.011 45.072 45.100 -0.028 0.000 0.660 35 G HN 0.710 nan 8.290 nan 0.000 0.525 36 V N 1.144 121.047 119.914 -0.018 0.000 2.521 36 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 36 V C 0.966 177.049 176.094 -0.017 0.000 1.034 36 V CA 0.260 62.557 62.300 -0.005 0.000 1.045 36 V CB 1.162 32.984 31.823 -0.000 0.000 0.974 36 V HN 0.485 nan 8.190 nan 0.000 0.480 40 L N 4.769 125.923 121.223 -0.114 0.000 2.268 40 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 40 L C -0.216 176.587 176.870 -0.111 0.000 1.064 40 L CA 0.066 54.852 54.840 -0.090 0.000 0.824 40 L CB 1.383 43.407 42.059 -0.059 0.000 1.202 40 L HN 0.334 nan 8.230 nan 0.000 0.433 41 V N 6.453 126.334 119.914 -0.056 0.000 2.287 41 V HA 0.408 4.528 4.120 -0.000 0.000 0.246 41 V C 1.154 177.311 176.094 0.104 0.000 1.165 41 V CA 0.027 62.335 62.300 0.014 0.000 1.088 41 V CB -0.423 31.429 31.823 0.047 0.000 1.242 41 V HN 0.892 nan 8.190 nan 0.000 0.497 42 G N 2.619 111.534 108.800 0.191 0.000 2.451 42 G HA2 0.366 4.326 3.960 -0.000 0.000 0.303 42 G HA3 0.366 4.326 3.960 -0.000 0.000 0.303 42 G C 0.663 175.669 174.900 0.176 0.000 1.166 42 G CA -0.239 44.972 45.100 0.185 0.000 0.884 42 G HN 0.704 nan 8.290 nan 0.000 0.514 43 D N -0.698 119.767 120.400 0.109 0.000 2.378 43 D HA -0.152 4.488 4.640 -0.000 0.000 0.227 43 D C 2.100 178.407 176.300 0.013 0.000 1.012 43 D CA 0.919 54.958 54.000 0.065 0.000 0.905 43 D CB -0.283 40.572 40.800 0.092 0.000 0.895 43 D HN 0.312 nan 8.370 nan 0.000 0.532 44 S N 0.641 116.363 115.700 0.037 0.000 2.469 44 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 44 S C 2.027 176.503 174.600 -0.206 0.000 0.998 44 S CA 0.814 59.010 58.200 -0.008 0.000 0.957 44 S CB -0.947 62.317 63.200 0.107 0.000 0.764 44 S HN 0.464 nan 8.310 nan 0.000 0.514 45 L N 0.804 121.783 121.223 -0.407 0.000 2.353 45 L HA 0.327 4.666 4.340 -0.000 0.000 0.220 45 L C 1.352 177.983 176.870 -0.398 0.000 1.133 45 L CA 0.690 55.051 54.840 -0.799 0.000 0.798 45 L CB -1.670 39.787 42.059 -1.004 0.000 0.922 45 L HN 0.227 nan 8.230 nan 0.000 0.445 49 V N 0.628 120.317 119.914 -0.375 0.000 2.581 49 V HA -0.062 4.058 4.120 -0.000 0.000 0.240 49 V C 2.246 178.288 176.094 -0.087 0.000 1.054 49 V CA 1.940 64.105 62.300 -0.226 0.000 1.076 49 V CB -0.348 31.289 31.823 -0.309 0.000 0.748 49 V HN 0.571 nan 8.190 nan 0.000 0.474 50 Q N 0.295 120.039 119.800 -0.093 0.000 2.331 50 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 50 Q C 1.620 177.608 176.000 -0.020 0.000 0.944 50 Q CA 0.803 56.588 55.803 -0.029 0.000 0.892 50 Q CB 0.229 28.953 28.738 -0.023 0.000 0.983 50 Q HN 0.728 nan 8.270 nan 0.000 0.482 51 G N 1.745 110.525 108.800 -0.033 0.000 2.147 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 51 G C -0.098 174.792 174.900 -0.018 0.000 1.005 51 G CA 0.154 45.248 45.100 -0.011 0.000 0.713 51 G HN 0.185 nan 8.290 nan 0.000 0.515 52 R N -0.761 119.722 120.500 -0.028 0.000 2.580 52 R HA 0.567 4.907 4.340 -0.000 0.000 0.267 52 R C 1.389 177.670 176.300 -0.031 0.000 1.125 52 R CA -0.121 55.969 56.100 -0.018 0.000 1.188 52 R CB 0.497 30.792 30.300 -0.008 0.000 1.155 52 R HN 0.154 nan 8.270 nan 0.000 0.586 53 K N 0.023 120.415 120.400 -0.013 0.000 2.400 53 K HA 0.021 4.340 4.320 -0.000 0.000 0.194 53 K C 0.377 176.952 176.600 -0.042 0.000 1.033 53 K CA 0.416 56.689 56.287 -0.023 0.000 1.021 53 K CB 0.423 32.934 32.500 0.018 0.000 0.808 53 K HN 0.585 nan 8.250 nan 0.000 0.505 54 S N -1.536 114.150 115.700 -0.022 0.000 2.671 54 S HA 0.147 4.616 4.470 -0.000 0.000 0.277 54 S C 0.560 175.138 174.600 -0.037 0.000 1.165 54 S CA -0.582 57.581 58.200 -0.062 0.000 0.822 54 S CB 1.392 64.555 63.200 -0.061 0.000 1.150 54 S HN 0.063 nan 8.310 nan 0.000 0.479 55 T N -0.658 113.868 114.554 -0.047 0.000 3.107 55 T HA 0.237 4.586 4.350 -0.000 0.000 0.249 55 T C 1.407 176.128 174.700 0.034 0.000 1.096 55 T CA 0.144 62.241 62.100 -0.005 0.000 1.012 55 T CB -0.584 68.289 68.868 0.009 0.000 0.977 55 T HN 0.366 nan 8.240 nan 0.000 0.527 56 L N 1.520 122.738 121.223 -0.008 0.000 2.083 56 L HA 0.142 4.482 4.340 -0.000 0.000 0.209 56 L C -0.514 176.426 176.870 0.117 0.000 1.083 56 L CA 1.417 56.231 54.840 -0.043 0.000 0.752 56 L CB -1.438 40.426 42.059 -0.325 0.000 0.899 56 L HN 0.235 nan 8.230 nan 0.000 0.433 57 P HA -0.030 nan 4.420 nan 0.000 0.230 57 P C 0.251 177.615 177.300 0.107 0.000 1.158 57 P CA 0.388 63.546 63.100 0.098 0.000 0.769 57 P CB -0.005 31.730 31.700 0.058 0.000 0.807 58 V N 1.270 121.249 119.914 0.110 0.000 2.540 58 V HA 0.035 4.154 4.120 -0.000 0.000 0.297 58 V C 1.112 177.287 176.094 0.136 0.000 1.024 58 V CA 0.369 62.733 62.300 0.107 0.000 1.105 58 V CB -0.016 31.863 31.823 0.093 0.000 0.938 58 V HN 0.226 nan 8.190 nan 0.000 0.482 59 S N 4.919 120.690 115.700 0.118 0.000 2.722 59 S HA 0.474 4.944 4.470 -0.000 0.000 0.292 59 S C 0.653 175.322 174.600 0.114 0.000 1.135 59 S CA -0.717 57.550 58.200 0.112 0.000 1.003 59 S CB 1.534 64.786 63.200 0.086 0.000 1.067 59 S HN 0.498 nan 8.310 nan 0.000 0.546 60 L N 1.075 122.357 121.223 0.099 0.000 2.083 60 L HA 0.059 4.399 4.340 -0.000 0.000 0.209 60 L C 2.702 179.629 176.870 0.095 0.000 1.083 60 L CA 1.915 56.811 54.840 0.092 0.000 0.752 60 L CB -0.985 41.118 42.059 0.074 0.000 0.899 60 L HN 0.949 nan 8.230 nan 0.000 0.433 61 R N -0.280 120.271 120.500 0.085 0.000 2.096 61 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 61 R C 0.535 176.914 176.300 0.133 0.000 1.127 61 R CA 1.017 57.168 56.100 0.086 0.000 0.968 61 R CB -0.315 30.016 30.300 0.051 0.000 0.861 61 R HN 0.389 nan 8.270 nan 0.000 0.440 65 Y N 2.189 122.507 120.300 0.031 0.000 2.114 65 Y HA -0.171 4.378 4.550 -0.000 0.000 0.284 65 Y C 2.608 178.473 175.900 -0.059 0.000 1.143 65 Y CA 2.414 60.488 58.100 -0.043 0.000 1.135 65 Y CB -0.652 37.742 38.460 -0.110 0.000 0.980 65 Y HN 0.462 nan 8.280 nan 0.000 0.499 66 H N -1.158 117.881 119.070 -0.050 0.000 2.423 66 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 66 H C 2.099 177.373 175.328 -0.090 0.000 1.075 66 H CA 1.759 57.731 56.048 -0.127 0.000 1.342 66 H CB -0.414 29.403 29.762 0.092 0.000 1.395 66 H HN 0.377 nan 8.280 nan 0.000 0.530 67 T N 0.918 115.517 114.554 0.074 0.000 2.746 67 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 67 T C 1.868 176.550 174.700 -0.030 0.000 1.039 67 T CA 1.249 63.363 62.100 0.023 0.000 1.142 67 T CB -0.050 68.839 68.868 0.034 0.000 0.866 67 T HN 0.503 nan 8.240 nan 0.000 0.444 68 E N 0.202 120.368 120.200 -0.058 0.000 2.051 68 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 68 E C 2.582 179.112 176.600 -0.116 0.000 0.991 68 E CA 1.296 57.653 56.400 -0.073 0.000 0.799 68 E CB -0.346 29.317 29.700 -0.062 0.000 0.748 68 E HN 0.486 nan 8.360 nan 0.000 0.449 69 C N 0.562 119.728 119.300 -0.224 0.000 2.413 69 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 69 C C 2.805 177.742 174.990 -0.089 0.000 1.228 69 C CA 0.484 59.384 59.018 -0.198 0.000 1.731 69 C CB -0.893 26.670 27.740 -0.295 0.000 2.042 69 C HN 0.259 nan 8.230 nan 0.000 0.468 70 V N 1.409 121.289 119.914 -0.058 0.000 2.392 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 70 V C 2.659 178.721 176.094 -0.053 0.000 1.059 70 V CA 2.209 64.486 62.300 -0.039 0.000 1.051 70 V CB -1.214 30.587 31.823 -0.037 0.000 0.658 70 V HN 0.636 nan 8.190 nan 0.000 0.455 71 A N -0.307 122.481 122.820 -0.054 0.000 2.067 71 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 71 A C 2.300 179.866 177.584 -0.030 0.000 1.158 71 A CA 1.179 53.189 52.037 -0.045 0.000 0.661 71 A CB -0.408 18.578 19.000 -0.024 0.000 0.801 71 A HN 0.537 nan 8.150 nan 0.000 0.452 72 R N -1.023 119.456 120.500 -0.035 0.000 2.275 72 R HA 0.010 4.349 4.340 -0.000 0.000 0.199 72 R C 1.985 178.269 176.300 -0.027 0.000 0.989 72 R CA 0.744 56.828 56.100 -0.026 0.000 1.016 72 R CB -0.080 30.203 30.300 -0.029 0.000 0.918 72 R HN 0.497 nan 8.270 nan 0.000 0.473 73 G N 0.885 109.666 108.800 -0.032 0.000 2.608 73 G HA2 0.125 4.085 3.960 -0.000 0.000 0.210 73 G HA3 0.125 4.085 3.960 -0.000 0.000 0.210 73 G C 0.490 175.371 174.900 -0.031 0.000 1.139 73 G CA 0.172 45.254 45.100 -0.031 0.000 0.812 73 G HN 0.299 nan 8.290 nan 0.000 0.529 74 A N -0.029 122.768 122.820 -0.039 0.000 2.483 74 A HA 0.543 4.863 4.320 -0.000 0.000 0.238 74 A C 1.051 178.620 177.584 -0.026 0.000 1.070 74 A CA 0.370 52.380 52.037 -0.045 0.000 0.770 74 A CB 0.842 19.794 19.000 -0.079 0.000 1.008 74 A HN 0.169 nan 8.150 nan 0.000 0.497 75 K N 1.129 121.518 120.400 -0.019 0.000 2.448 75 K HA 0.152 4.472 4.320 -0.000 0.000 0.220 75 K C 1.568 178.175 176.600 0.012 0.000 1.259 75 K CA 0.973 57.259 56.287 -0.002 0.000 0.810 75 K CB -0.447 32.049 32.500 -0.006 0.000 1.540 75 K HN 0.826 nan 8.250 nan 0.000 0.434 76 N N 0.194 118.896 118.700 0.003 0.000 2.414 76 N HA 0.278 5.018 4.740 -0.000 0.000 0.177 76 N C 0.713 176.229 175.510 0.010 0.000 1.062 76 N CA 0.316 53.374 53.050 0.012 0.000 0.890 76 N CB 0.441 38.930 38.487 0.003 0.000 1.070 76 N HN 0.335 nan 8.380 nan 0.000 0.454 80 V N 4.409 124.270 119.914 -0.089 0.000 2.398 80 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 80 V C 0.097 176.169 176.094 -0.036 0.000 1.026 80 V CA -0.371 61.901 62.300 -0.048 0.000 0.868 80 V CB 1.797 33.595 31.823 -0.042 0.000 0.982 80 V HN 0.721 nan 8.190 nan 0.000 0.443 81 S N 3.004 118.689 115.700 -0.025 0.000 2.454 81 S HA 0.419 4.889 4.470 -0.000 0.000 0.306 81 S C -0.592 173.996 174.600 -0.019 0.000 1.100 81 S CA -0.679 57.516 58.200 -0.009 0.000 1.087 81 S CB 1.329 64.530 63.200 0.001 0.000 1.019 81 S HN 0.758 nan 8.310 nan 0.000 0.480 82 D N 1.947 122.349 120.400 0.004 0.000 2.382 82 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 82 D C -0.247 176.020 176.300 -0.055 0.000 1.120 82 D CA 0.074 54.062 54.000 -0.019 0.000 0.890 82 D CB 0.612 41.435 40.800 0.038 0.000 1.201 82 D HN 0.363 nan 8.370 nan 0.000 0.433 83 L N 4.981 126.092 121.223 -0.187 0.000 2.278 83 L HA 0.267 4.607 4.340 -0.000 0.000 0.287 83 L C -1.877 174.962 176.870 -0.051 0.000 1.072 83 L CA -1.612 53.079 54.840 -0.248 0.000 0.819 83 L CB 1.117 42.727 42.059 -0.748 0.000 1.176 83 L HN 0.146 nan 8.230 nan 0.000 0.435 84 P HA -0.001 nan 4.420 nan 0.000 0.274 84 P C -0.481 177.051 177.300 0.386 0.000 1.231 84 P CA -0.487 62.759 63.100 0.244 0.000 0.790 84 P CB 0.645 32.453 31.700 0.180 0.000 0.951 85 F N 2.000 122.092 119.950 0.237 0.000 2.623 85 F HA 0.257 4.783 4.527 -0.000 0.000 0.383 85 F C 1.516 177.379 175.800 0.105 0.000 1.077 85 F CA 2.087 60.192 58.000 0.175 0.000 1.268 85 F CB -0.357 38.716 39.000 0.121 0.000 1.053 85 F HN 0.752 nan 8.300 nan 0.000 0.571 86 G N 3.296 111.540 108.800 -0.926 0.000 2.253 86 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 86 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 86 G C 0.861 175.607 174.900 -0.256 0.000 0.998 86 G CA 0.167 44.860 45.100 -0.679 0.000 0.621 86 G HN 1.501 nan 8.290 nan 0.000 0.524 87 A N -0.450 122.335 122.820 -0.058 0.000 2.238 87 A HA 0.606 4.925 4.320 -0.000 0.000 0.210 87 A C 1.445 179.123 177.584 0.156 0.000 1.179 87 A CA 1.899 53.982 52.037 0.076 0.000 0.827 87 A CB -0.197 18.896 19.000 0.156 0.000 0.856 87 A HN 1.676 nan 8.150 nan 0.000 0.488 88 Y N -3.939 116.332 120.300 -0.048 0.000 2.648 88 Y HA 0.395 4.944 4.550 -0.000 0.000 0.270 88 Y C 1.176 177.070 175.900 -0.009 0.000 1.043 88 Y CA -0.088 58.003 58.100 -0.015 0.000 1.238 88 Y CB -0.187 38.273 38.460 0.000 0.000 1.385 88 Y HN 0.113 nan 8.280 nan 0.000 0.569 89 Q N 1.061 120.508 119.800 -0.589 0.000 2.425 89 Q HA 0.042 4.381 4.340 -0.000 0.000 0.204 89 Q C 1.899 177.826 176.000 -0.123 0.000 0.933 89 Q CA 0.807 56.395 55.803 -0.358 0.000 0.939 89 Q CB 0.133 28.643 28.738 -0.381 0.000 1.044 89 Q HN 0.672 nan 8.270 nan 0.000 0.513 90 Q N 0.330 120.059 119.800 -0.118 0.000 2.119 90 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 90 Q C -0.066 175.915 176.000 -0.031 0.000 0.972 90 Q CA 1.191 56.955 55.803 -0.065 0.000 0.847 90 Q CB 0.430 29.132 28.738 -0.060 0.000 0.903 90 Q HN 0.371 nan 8.270 nan 0.000 0.433 91 S N -2.487 113.199 115.700 -0.024 0.000 2.627 91 S HA 0.158 4.628 4.470 -0.000 0.000 0.268 91 S C -0.062 174.508 174.600 -0.050 0.000 1.130 91 S CA -0.557 57.619 58.200 -0.040 0.000 0.819 91 S CB 0.720 63.885 63.200 -0.058 0.000 1.100 91 S HN 0.316 nan 8.310 nan 0.000 0.465 92 K N 0.269 120.579 120.400 -0.149 0.000 2.211 92 K HA -0.018 4.301 4.320 -0.000 0.000 0.203 92 K C 1.022 177.498 176.600 -0.207 0.000 1.050 92 K CA 1.668 57.826 56.287 -0.215 0.000 0.945 92 K CB -0.364 31.840 32.500 -0.492 0.000 0.732 92 K HN 0.529 nan 8.250 nan 0.000 0.451 93 E N 1.448 121.503 120.200 -0.241 0.000 2.106 93 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 93 E C 2.144 178.840 176.600 0.160 0.000 0.984 93 E CA 1.125 57.521 56.400 -0.006 0.000 0.806 93 E CB -0.066 29.616 29.700 -0.030 0.000 0.750 93 E HN 0.425 nan 8.360 nan 0.000 0.458 94 Q N 0.105 119.956 119.800 0.086 0.000 2.049 94 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 94 Q C 2.123 178.213 176.000 0.150 0.000 0.971 94 Q CA 1.361 57.225 55.803 0.103 0.000 0.833 94 Q CB -0.139 28.628 28.738 0.049 0.000 0.896 94 Q HN 0.290 nan 8.270 nan 0.000 0.434 95 A N 0.602 123.527 122.820 0.175 0.000 1.908 95 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 95 A C 1.866 179.569 177.584 0.199 0.000 1.181 95 A CA 1.500 53.672 52.037 0.225 0.000 0.627 95 A CB -1.098 18.056 19.000 0.257 0.000 0.818 95 A HN 0.612 nan 8.150 nan 0.000 0.445 96 F N 0.965 121.024 119.950 0.182 0.000 2.126 96 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 96 F C 2.503 178.381 175.800 0.130 0.000 1.096 96 F CA 1.379 59.500 58.000 0.200 0.000 1.255 96 F CB -0.418 38.796 39.000 0.356 0.000 0.997 96 F HN 0.250 nan 8.300 nan 0.000 0.479 97 A N 0.308 123.207 122.820 0.131 0.000 1.902 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 97 A C 2.390 179.934 177.584 -0.067 0.000 1.181 97 A CA 1.754 53.803 52.037 0.021 0.000 0.623 97 A CB -1.538 17.536 19.000 0.124 0.000 0.818 97 A HN 0.516 nan 8.150 nan 0.000 0.443 98 A N -0.210 122.604 122.820 -0.011 0.000 1.898 98 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 98 A C 2.495 180.038 177.584 -0.069 0.000 1.181 98 A CA 1.895 53.928 52.037 -0.006 0.000 0.620 98 A CB -0.974 18.062 19.000 0.061 0.000 0.819 98 A HN 1.023 nan 8.150 nan 0.000 0.442 99 A N -0.070 122.679 122.820 -0.119 0.000 1.933 99 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 99 A C 2.475 179.927 177.584 -0.220 0.000 1.175 99 A CA 2.011 53.955 52.037 -0.156 0.000 0.628 99 A CB -0.948 17.965 19.000 -0.146 0.000 0.814 99 A HN 1.031 nan 8.150 nan 0.000 0.444 100 A N -0.202 122.389 122.820 -0.381 0.000 1.933 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 100 A C 1.922 179.413 177.584 -0.154 0.000 1.175 100 A CA 1.603 53.432 52.037 -0.346 0.000 0.628 100 A CB -0.488 18.214 19.000 -0.497 0.000 0.814 100 A HN 0.642 nan 8.150 nan 0.000 0.444 101 E N -0.214 119.922 120.200 -0.108 0.000 2.077 101 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 101 E C 0.505 177.090 176.600 -0.025 0.000 0.989 101 E CA 0.253 56.628 56.400 -0.042 0.000 0.800 101 E CB -0.265 29.427 29.700 -0.013 0.000 0.746 101 E HN 0.587 nan 8.360 nan 0.000 0.452 105 A N -0.253 122.576 122.820 0.016 0.000 2.235 105 A HA 0.464 4.783 4.320 -0.000 0.000 0.208 105 A C 1.891 179.488 177.584 0.023 0.000 1.172 105 A CA 1.562 53.612 52.037 0.022 0.000 0.786 105 A CB -0.577 18.440 19.000 0.027 0.000 0.804 105 A HN 2.277 nan 8.150 nan 0.000 0.479 106 G N -2.545 106.277 108.800 0.038 0.000 2.260 106 G HA2 0.206 4.165 3.960 -0.000 0.000 0.179 106 G HA3 0.206 4.165 3.960 -0.000 0.000 0.179 106 G C 0.438 175.394 174.900 0.094 0.000 1.002 106 G CA 0.033 45.171 45.100 0.063 0.000 0.677 106 G HN 1.377 nan 8.290 nan 0.000 0.486 107 A N 0.329 123.188 122.820 0.065 0.000 2.406 107 A HA 0.692 5.012 4.320 -0.000 0.000 0.243 107 A C 0.331 178.047 177.584 0.220 0.000 1.082 107 A CA 0.344 52.417 52.037 0.060 0.000 0.786 107 A CB 0.179 19.191 19.000 0.020 0.000 1.029 107 A HN 0.595 nan 8.150 nan 0.000 0.495 111 K N 2.674 123.020 120.400 -0.090 0.000 2.221 111 K HA 0.902 5.222 4.320 -0.000 0.000 0.258 111 K C -1.122 175.372 176.600 -0.176 0.000 0.944 111 K CA -0.803 55.431 56.287 -0.089 0.000 0.823 111 K CB 1.798 34.282 32.500 -0.028 0.000 1.113 111 K HN 1.106 nan 8.250 nan 0.000 0.431 112 L N -0.086 121.031 121.223 -0.177 0.000 2.388 112 L HA 0.618 4.958 4.340 -0.000 0.000 0.264 112 L C -1.052 175.770 176.870 -0.080 0.000 0.998 112 L CA -0.585 54.089 54.840 -0.276 0.000 0.817 112 L CB 2.005 43.883 42.059 -0.301 0.000 1.338 112 L HN 0.563 nan 8.230 nan 0.000 0.414 113 E N 0.884 121.107 120.200 0.039 0.000 2.191 113 E HA 0.782 5.132 4.350 -0.000 0.000 0.278 113 E C -0.328 176.289 176.600 0.028 0.000 0.972 113 E CA -0.616 55.796 56.400 0.021 0.000 0.804 113 E CB 1.844 31.546 29.700 0.003 0.000 1.110 113 E HN 1.118 nan 8.360 nan 0.000 0.394 114 G N 0.927 109.723 108.800 -0.008 0.000 2.312 114 G HA2 0.269 4.229 3.960 -0.000 0.000 0.347 114 G HA3 0.269 4.229 3.960 -0.000 0.000 0.347 114 G C -0.211 174.684 174.900 -0.008 0.000 1.564 114 G CA -0.575 44.460 45.100 -0.108 0.000 0.981 114 G HN 0.628 nan 8.290 nan 0.000 0.678 115 G N -0.986 107.846 108.800 0.052 0.000 2.783 115 G HA2 0.536 4.496 3.960 -0.000 0.000 0.182 115 G HA3 0.536 4.496 3.960 -0.000 0.000 0.182 115 G C 1.615 176.455 174.900 -0.101 0.000 1.516 115 G CA 0.797 45.981 45.100 0.140 0.000 1.079 115 G HN 1.404 nan 8.290 nan 0.000 0.573 116 V N 1.060 120.977 119.914 0.005 0.000 2.317 116 V HA -0.107 4.012 4.120 -0.000 0.000 0.251 116 V C 1.891 177.950 176.094 -0.059 0.000 1.065 116 V CA 1.933 64.191 62.300 -0.071 0.000 1.049 116 V CB -1.267 30.585 31.823 0.049 0.000 0.651 116 V HN 0.622 nan 8.190 nan 0.000 0.450 120 E N 0.651 120.830 120.200 -0.035 0.000 2.077 120 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 120 E C 1.694 178.338 176.600 0.073 0.000 0.989 120 E CA 1.969 58.383 56.400 0.023 0.000 0.800 120 E CB -0.104 29.603 29.700 0.013 0.000 0.746 120 E HN 0.510 nan 8.360 nan 0.000 0.452 121 T N -0.021 114.567 114.554 0.056 0.000 2.746 121 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 121 T C 1.842 176.650 174.700 0.180 0.000 1.039 121 T CA 1.692 63.860 62.100 0.113 0.000 1.142 121 T CB -0.468 68.453 68.868 0.088 0.000 0.866 121 T HN 0.249 nan 8.240 nan 0.000 0.444 122 T N 1.529 116.171 114.554 0.148 0.000 2.684 122 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 122 T C 1.909 176.697 174.700 0.147 0.000 1.036 122 T CA 1.426 63.620 62.100 0.158 0.000 1.148 122 T CB -0.263 68.743 68.868 0.229 0.000 0.863 122 T HN 0.517 nan 8.240 nan 0.000 0.436 123 E N -0.195 120.085 120.200 0.134 0.000 2.051 123 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 123 E C 1.993 178.685 176.600 0.153 0.000 0.991 123 E CA 1.019 57.489 56.400 0.117 0.000 0.799 123 E CB -0.241 29.517 29.700 0.096 0.000 0.748 123 E HN 0.479 nan 8.360 nan 0.000 0.449 124 F N 0.781 120.755 119.950 0.040 0.000 2.095 124 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 124 F C 1.994 177.839 175.800 0.076 0.000 1.104 124 F CA 1.202 59.224 58.000 0.036 0.000 1.232 124 F CB -0.199 38.826 39.000 0.042 0.000 0.987 124 F HN 0.080 nan 8.300 nan 0.000 0.475 125 L N 0.033 121.426 121.223 0.283 0.000 2.027 125 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 125 L C 1.697 178.639 176.870 0.121 0.000 1.074 125 L CA 1.313 56.302 54.840 0.248 0.000 0.745 125 L CB -1.427 40.773 42.059 0.235 0.000 0.898 125 L HN 0.229 nan 8.230 nan 0.000 0.433 129 G N 1.096 109.914 108.800 0.029 0.000 2.176 129 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.253 129 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.253 129 G C 0.102 175.026 174.900 0.040 0.000 0.979 129 G CA 0.063 45.182 45.100 0.032 0.000 0.641 129 G HN 0.219 nan 8.290 nan 0.000 0.530 130 I N 2.323 122.931 120.570 0.064 0.000 2.307 130 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 130 I C -2.110 174.028 176.117 0.034 0.000 1.021 130 I CA -2.240 59.085 61.300 0.042 0.000 1.224 130 I CB 1.487 39.513 38.000 0.044 0.000 1.376 130 I HN -0.144 nan 8.210 nan 0.000 0.470 131 P HA 0.117 nan 4.420 nan 0.000 0.271 131 P C -0.731 176.574 177.300 0.010 0.000 1.216 131 P CA -0.061 63.049 63.100 0.017 0.000 0.771 131 P CB 0.866 32.576 31.700 0.016 0.000 0.864 132 V N 3.637 123.554 119.914 0.007 0.000 2.540 132 V HA 0.256 4.376 4.120 -0.000 0.000 0.302 132 V C -0.145 175.929 176.094 -0.033 0.000 1.035 132 V CA -0.551 61.742 62.300 -0.012 0.000 0.873 132 V CB 2.114 33.941 31.823 0.007 0.000 0.992 132 V HN 0.672 nan 8.190 nan 0.000 0.428 133 C N 5.793 125.059 119.300 -0.056 0.000 2.246 133 C HA 0.797 5.257 4.460 -0.000 0.000 0.329 133 C C 0.817 175.736 174.990 -0.119 0.000 1.221 133 C CA -0.547 58.427 59.018 -0.073 0.000 1.697 133 C CB -0.630 27.074 27.740 -0.061 0.000 2.312 133 C HN 1.028 nan 8.230 nan 0.000 0.509 134 A N 5.167 127.875 122.820 -0.187 0.000 2.320 134 A HA 0.410 4.730 4.320 -0.000 0.000 0.287 134 A C -0.378 177.092 177.584 -0.190 0.000 1.181 134 A CA -0.133 51.684 52.037 -0.368 0.000 0.831 134 A CB 0.002 18.475 19.000 -0.878 0.000 1.102 134 A HN 1.028 nan 8.150 nan 0.000 0.513 135 H N 3.276 122.214 119.070 -0.221 0.000 2.597 135 H HA 0.599 5.155 4.556 -0.000 0.000 0.303 135 H C -0.153 175.134 175.328 -0.069 0.000 1.057 135 H CA -0.751 55.232 56.048 -0.110 0.000 1.261 135 H CB 0.403 30.129 29.762 -0.060 0.000 1.397 135 H HN 0.737 nan 8.280 nan 0.000 0.461 136 I N 1.672 122.384 120.570 0.236 0.000 3.237 136 I HA 0.808 4.978 4.170 -0.000 0.000 0.308 136 I C 0.701 176.935 176.117 0.194 0.000 1.093 136 I CA -0.288 61.118 61.300 0.177 0.000 1.001 136 I CB 1.795 39.864 38.000 0.116 0.000 1.245 136 I HN 0.813 nan 8.210 nan 0.000 0.485 137 G N 1.488 110.365 108.800 0.129 0.000 2.554 137 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 137 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 137 G C -0.702 174.255 174.900 0.096 0.000 1.172 137 G CA -0.031 45.126 45.100 0.094 0.000 0.950 137 G HN 0.767 nan 8.290 nan 0.000 0.557 138 L N 3.211 124.489 121.223 0.092 0.000 2.315 138 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 138 L C 0.821 177.733 176.870 0.068 0.000 1.089 138 L CA 1.065 55.949 54.840 0.073 0.000 0.833 138 L CB 0.005 42.102 42.059 0.063 0.000 1.170 138 L HN 1.113 nan 8.230 nan 0.000 0.442 139 T N 3.368 117.914 114.554 -0.013 0.000 2.893 139 T HA 0.379 4.728 4.350 -0.000 0.000 0.324 139 T C -1.875 172.773 174.700 -0.087 0.000 1.082 139 T CA -1.765 60.238 62.100 -0.161 0.000 0.983 139 T CB 1.243 70.037 68.868 -0.123 0.000 1.005 139 T HN 0.363 nan 8.240 nan 0.000 0.475 140 P HA -0.167 nan 4.420 nan 0.000 0.218 140 P C 1.527 178.776 177.300 -0.085 0.000 1.146 140 P CA 1.154 64.212 63.100 -0.070 0.000 0.820 140 P CB 0.099 31.781 31.700 -0.029 0.000 0.778 141 Q N -0.823 118.962 119.800 -0.025 0.000 2.291 141 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 141 Q C 1.392 177.396 176.000 0.007 0.000 0.970 141 Q CA 1.481 57.305 55.803 0.035 0.000 0.876 141 Q CB -0.341 28.542 28.738 0.242 0.000 0.935 141 Q HN 0.321 nan 8.270 nan 0.000 0.455 142 S N -0.930 114.781 115.700 0.017 0.000 2.561 142 S HA 0.127 4.597 4.470 -0.000 0.000 0.245 142 S C 1.191 175.761 174.600 -0.051 0.000 1.001 142 S CA -0.381 57.838 58.200 0.031 0.000 1.002 142 S CB 0.654 63.908 63.200 0.090 0.000 0.805 142 S HN 0.155 nan 8.310 nan 0.000 0.458 143 V N 1.005 120.813 119.914 -0.178 0.000 2.469 143 V HA -0.081 4.039 4.120 -0.000 0.000 0.251 143 V C 1.510 177.405 176.094 -0.332 0.000 1.064 143 V CA 1.882 63.999 62.300 -0.306 0.000 1.066 143 V CB -0.745 30.781 31.823 -0.496 0.000 0.667 143 V HN 0.726 nan 8.190 nan 0.000 0.461 144 F N 0.383 120.290 119.950 -0.072 0.000 2.558 144 F HA 0.347 4.874 4.527 -0.000 0.000 0.298 144 F C 1.444 177.219 175.800 -0.043 0.000 1.119 144 F CA 0.354 58.316 58.000 -0.064 0.000 1.451 144 F CB -0.345 38.602 39.000 -0.088 0.000 1.091 144 F HN 0.243 nan 8.300 nan 0.000 0.563 158 A N 1.387 124.221 122.820 0.023 0.000 1.877 158 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 158 A C 2.179 179.778 177.584 0.025 0.000 1.186 158 A CA 2.181 54.231 52.037 0.021 0.000 0.620 158 A CB -0.578 18.431 19.000 0.016 0.000 0.822 158 A HN 0.489 nan 8.150 nan 0.000 0.443 159 Q N -0.814 119.000 119.800 0.024 0.000 2.167 159 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 159 Q C 2.132 178.152 176.000 0.033 0.000 0.970 159 Q CA 1.155 56.974 55.803 0.025 0.000 0.855 159 Q CB -0.285 28.466 28.738 0.022 0.000 0.911 159 Q HN 0.642 nan 8.270 nan 0.000 0.438 160 A N 0.566 123.410 122.820 0.039 0.000 1.873 160 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 160 A C 1.946 179.567 177.584 0.061 0.000 1.186 160 A CA 1.188 53.257 52.037 0.052 0.000 0.616 160 A CB -0.764 18.271 19.000 0.057 0.000 0.823 160 A HN 0.464 nan 8.150 nan 0.000 0.442 161 L N -0.242 121.015 121.223 0.056 0.000 1.989 161 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 161 L C 2.378 179.281 176.870 0.055 0.000 1.071 161 L CA 1.856 56.731 54.840 0.059 0.000 0.749 161 L CB -0.453 41.633 42.059 0.044 0.000 0.890 161 L HN 0.411 nan 8.230 nan 0.000 0.431 162 L N -0.468 120.780 121.223 0.041 0.000 2.046 162 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 162 L C 2.354 179.248 176.870 0.039 0.000 1.077 162 L CA 1.259 56.120 54.840 0.036 0.000 0.747 162 L CB -0.761 41.314 42.059 0.026 0.000 0.896 162 L HN 0.383 nan 8.230 nan 0.000 0.432 163 N N -0.110 118.614 118.700 0.040 0.000 2.084 163 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 163 N C 1.469 177.002 175.510 0.038 0.000 1.030 163 N CA 1.427 54.498 53.050 0.035 0.000 0.849 163 N CB -0.416 38.093 38.487 0.037 0.000 1.012 163 N HN 0.299 nan 8.380 nan 0.000 0.423 164 D N 0.837 121.276 120.400 0.065 0.000 2.092 164 D HA -0.082 4.557 4.640 -0.000 0.000 0.193 164 D C 1.852 178.238 176.300 0.144 0.000 0.994 164 D CA 1.349 55.407 54.000 0.096 0.000 0.828 164 D CB -0.443 40.446 40.800 0.149 0.000 0.963 164 D HN 0.227 nan 8.370 nan 0.000 0.450 165 A N 1.126 124.019 122.820 0.122 0.000 1.883 165 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 165 A C 2.096 179.734 177.584 0.091 0.000 1.186 165 A CA 1.687 53.792 52.037 0.113 0.000 0.624 165 A CB -0.434 18.605 19.000 0.065 0.000 0.822 165 A HN 0.147 nan 8.150 nan 0.000 0.444 166 K N -0.529 119.904 120.400 0.054 0.000 2.026 166 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 166 K C 2.363 178.974 176.600 0.019 0.000 1.048 166 K CA 1.114 57.421 56.287 0.034 0.000 0.929 166 K CB -0.342 32.171 32.500 0.022 0.000 0.713 166 K HN 0.441 nan 8.250 nan 0.000 0.439 167 A N 1.361 124.173 122.820 -0.014 0.000 1.908 167 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 167 A C 1.893 179.420 177.584 -0.095 0.000 1.181 167 A CA 1.459 53.449 52.037 -0.079 0.000 0.627 167 A CB -0.711 18.195 19.000 -0.156 0.000 0.818 167 A HN 0.294 nan 8.150 nan 0.000 0.445 168 H N -0.950 118.120 119.070 -0.001 0.000 2.357 168 H HA -0.119 4.436 4.556 -0.000 0.000 0.301 168 H C 1.949 177.278 175.328 0.002 0.000 1.082 168 H CA 1.847 57.892 56.048 -0.005 0.000 1.342 168 H CB -0.282 29.474 29.762 -0.011 0.000 1.389 168 H HN 0.594 nan 8.280 nan 0.000 0.511 169 D N 0.558 121.033 120.400 0.124 0.000 2.144 169 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 169 D C 1.429 177.756 176.300 0.046 0.000 0.984 169 D CA 1.050 55.092 54.000 0.069 0.000 0.834 169 D CB -0.061 40.768 40.800 0.048 0.000 0.955 169 D HN 0.186 nan 8.370 nan 0.000 0.465 170 D N -0.507 119.913 120.400 0.033 0.000 2.224 170 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 170 D C 1.722 178.036 176.300 0.022 0.000 0.965 170 D CA 1.063 55.074 54.000 0.019 0.000 0.852 170 D CB -0.318 40.487 40.800 0.007 0.000 0.947 170 D HN 0.305 nan 8.370 nan 0.000 0.494 171 A N -0.345 122.493 122.820 0.029 0.000 2.167 171 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 171 A C 1.710 179.325 177.584 0.052 0.000 1.151 171 A CA 1.170 53.231 52.037 0.039 0.000 0.735 171 A CB -0.115 18.912 19.000 0.044 0.000 0.802 171 A HN 0.258 nan 8.150 nan 0.000 0.467 172 G N -2.087 106.743 108.800 0.050 0.000 2.135 172 G HA2 0.189 4.148 3.960 -0.000 0.000 0.183 172 G HA3 0.189 4.148 3.960 -0.000 0.000 0.183 172 G C 0.321 175.248 174.900 0.046 0.000 1.004 172 G CA 0.069 45.194 45.100 0.041 0.000 0.677 172 G HN 1.507 nan 8.290 nan 0.000 0.512 173 A N 0.008 122.866 122.820 0.063 0.000 2.540 173 A HA 0.696 5.016 4.320 -0.000 0.000 0.239 173 A C 1.696 179.292 177.584 0.021 0.000 1.061 173 A CA 1.185 53.248 52.037 0.044 0.000 0.758 173 A CB 0.466 19.493 19.000 0.046 0.000 0.991 173 A HN 1.818 nan 8.150 nan 0.000 0.502 174 A N 2.417 125.241 122.820 0.008 0.000 1.970 174 A HA 0.417 4.737 4.320 -0.000 0.000 0.216 174 A C 0.714 178.294 177.584 -0.006 0.000 1.170 174 A CA 1.424 53.463 52.037 0.003 0.000 0.645 174 A CB -0.029 18.973 19.000 0.003 0.000 0.816 174 A HN 1.035 nan 8.150 nan 0.000 0.447 175 V N -0.657 119.246 119.914 -0.018 0.000 2.971 175 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 175 V C -1.169 174.897 176.094 -0.047 0.000 1.130 175 V CA -0.669 61.613 62.300 -0.029 0.000 0.964 175 V CB 2.094 33.896 31.823 -0.034 0.000 1.029 175 V HN -0.036 nan 8.190 nan 0.000 0.427 176 V N 4.864 124.750 119.914 -0.046 0.000 2.384 176 V HA 0.530 4.649 4.120 -0.000 0.000 0.287 176 V C -0.140 175.908 176.094 -0.076 0.000 1.020 176 V CA -0.252 62.011 62.300 -0.062 0.000 0.850 176 V CB 1.530 33.337 31.823 -0.027 0.000 0.987 176 V HN 0.714 nan 8.190 nan 0.000 0.436 180 C N 2.415 121.572 119.300 -0.239 0.000 3.442 180 C HA -0.084 4.376 4.460 -0.000 0.000 0.288 180 C C 0.049 174.990 174.990 -0.081 0.000 1.238 180 C CA 0.451 59.356 59.018 -0.188 0.000 2.320 180 C CB -2.610 25.079 27.740 -0.085 0.000 1.459 180 C HN 0.420 nan 8.230 nan 0.000 0.544 181 V N 2.427 122.287 119.914 -0.090 0.000 2.735 181 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 181 V C 0.209 176.278 176.094 -0.041 0.000 1.061 181 V CA -0.835 61.438 62.300 -0.044 0.000 0.913 181 V CB 1.934 33.735 31.823 -0.038 0.000 1.005 181 V HN 0.456 nan 8.190 nan 0.000 0.428 182 L N 4.215 125.426 121.223 -0.019 0.000 2.601 182 L HA 0.170 4.510 4.340 -0.000 0.000 0.277 182 L C 1.594 178.450 176.870 -0.023 0.000 1.219 182 L CA 1.377 56.208 54.840 -0.015 0.000 0.915 182 L CB 0.605 42.661 42.059 -0.004 0.000 1.160 182 L HN 0.882 nan 8.230 nan 0.000 0.494 183 A N 4.118 126.922 122.820 -0.027 0.000 1.903 183 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 183 A C 1.910 179.479 177.584 -0.024 0.000 1.191 183 A CA 1.971 53.988 52.037 -0.033 0.000 0.638 183 A CB -0.800 18.179 19.000 -0.034 0.000 0.823 183 A HN 0.997 nan 8.150 nan 0.000 0.451 184 E N -0.223 119.968 120.200 -0.016 0.000 2.110 184 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 184 E C 1.915 178.510 176.600 -0.009 0.000 0.988 184 E CA 1.376 57.770 56.400 -0.011 0.000 0.804 184 E CB -0.533 29.163 29.700 -0.006 0.000 0.745 184 E HN 0.537 nan 8.360 nan 0.000 0.458 185 L N 0.159 121.378 121.223 -0.008 0.000 2.093 185 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 185 L C 2.547 179.413 176.870 -0.008 0.000 1.085 185 L CA 1.180 56.018 54.840 -0.004 0.000 0.755 185 L CB -0.442 41.617 42.059 -0.000 0.000 0.904 185 L HN 0.405 nan 8.230 nan 0.000 0.435 186 A N -0.086 122.724 122.820 -0.017 0.000 1.933 186 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 186 A C 2.329 179.902 177.584 -0.019 0.000 1.175 186 A CA 1.941 53.964 52.037 -0.023 0.000 0.628 186 A CB -0.447 18.530 19.000 -0.039 0.000 0.814 186 A HN 0.396 nan 8.150 nan 0.000 0.444 187 K N 0.046 120.435 120.400 -0.019 0.000 2.032 187 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 187 K C 2.010 178.605 176.600 -0.010 0.000 1.048 187 K CA 1.875 58.152 56.287 -0.016 0.000 0.927 187 K CB -0.202 32.289 32.500 -0.015 0.000 0.712 187 K HN 0.469 nan 8.250 nan 0.000 0.441 188 K N 0.195 120.591 120.400 -0.006 0.000 2.026 188 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 188 K C 2.083 178.683 176.600 0.001 0.000 1.048 188 K CA 1.530 57.816 56.287 -0.001 0.000 0.929 188 K CB -0.158 32.343 32.500 0.002 0.000 0.713 188 K HN -0.008 nan 8.250 nan 0.000 0.439 189 V N 1.496 121.411 119.914 0.002 0.000 2.255 189 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 189 V C 2.198 178.293 176.094 0.001 0.000 1.051 189 V CA 2.270 64.573 62.300 0.005 0.000 1.018 189 V CB -0.777 31.049 31.823 0.006 0.000 0.641 189 V HN 0.420 nan 8.190 nan 0.000 0.445 190 T N -0.532 114.019 114.554 -0.006 0.000 2.759 190 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 190 T C 1.767 176.464 174.700 -0.005 0.000 1.042 190 T CA 1.751 63.846 62.100 -0.008 0.000 1.140 190 T CB -0.266 68.593 68.868 -0.015 0.000 0.864 190 T HN 0.606 nan 8.240 nan 0.000 0.455 191 E N 0.420 120.618 120.200 -0.004 0.000 2.216 191 E HA -0.059 4.290 4.350 -0.000 0.000 0.192 191 E C 2.366 178.967 176.600 0.001 0.000 0.988 191 E CA 1.336 57.735 56.400 -0.002 0.000 0.834 191 E CB 0.031 29.730 29.700 -0.003 0.000 0.772 191 E HN 0.637 nan 8.360 nan 0.000 0.479 192 T N -1.943 112.613 114.554 0.004 0.000 3.037 192 T HA 0.099 4.449 4.350 -0.000 0.000 0.251 192 T C 0.867 175.573 174.700 0.009 0.000 1.079 192 T CA -0.132 61.972 62.100 0.007 0.000 1.067 192 T CB -0.169 68.704 68.868 0.009 0.000 0.948 192 T HN -0.014 nan 8.240 nan 0.000 0.496 193 V N 1.116 121.035 119.914 0.009 0.000 2.743 193 V HA 0.677 4.796 4.120 -0.000 0.000 0.301 193 V C 1.515 177.615 176.094 0.009 0.000 1.057 193 V CA -0.221 62.087 62.300 0.013 0.000 1.006 193 V CB 1.344 33.178 31.823 0.017 0.000 1.024 193 V HN 0.298 nan 8.190 nan 0.000 0.473 194 S N 1.172 116.878 115.700 0.010 0.000 2.461 194 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 194 S C 0.962 175.565 174.600 0.005 0.000 1.005 194 S CA 0.416 58.621 58.200 0.007 0.000 0.942 194 S CB -0.753 62.452 63.200 0.008 0.000 0.776 194 S HN 1.356 nan 8.310 nan 0.000 0.514 195 C N 1.221 120.525 119.300 0.007 0.000 2.443 195 C HA 0.762 5.221 4.460 -0.000 0.000 0.369 195 C C -2.716 172.271 174.990 -0.004 0.000 1.241 195 C CA -2.682 56.337 59.018 0.002 0.000 2.413 195 C CB 0.262 28.005 27.740 0.005 0.000 2.451 195 C HN 0.201 nan 8.230 nan 0.000 0.595 196 P HA 0.281 nan 4.420 nan 0.000 0.269 196 P C 0.019 177.308 177.300 -0.019 0.000 1.209 196 P CA 0.601 63.693 63.100 -0.013 0.000 0.776 196 P CB 0.454 32.146 31.700 -0.014 0.000 0.876 197 T N -0.113 114.427 114.554 -0.023 0.000 2.885 197 T HA 0.706 5.056 4.350 -0.000 0.000 0.285 197 T C -0.405 174.273 174.700 -0.038 0.000 1.019 197 T CA -0.714 61.367 62.100 -0.032 0.000 1.010 197 T CB 0.723 69.574 68.868 -0.029 0.000 1.022 197 T HN 0.064 nan 8.240 nan 0.000 0.466 198 I N 1.579 122.117 120.570 -0.052 0.000 2.545 198 I HA 0.675 4.845 4.170 -0.000 0.000 0.292 198 I C 0.610 176.684 176.117 -0.072 0.000 1.040 198 I CA -0.535 60.735 61.300 -0.051 0.000 1.068 198 I CB 1.540 39.508 38.000 -0.054 0.000 1.251 198 I HN 1.062 nan 8.210 nan 0.000 0.424 199 G N 5.285 114.052 108.800 -0.055 0.000 2.569 199 G HA2 0.805 4.765 3.960 -0.000 0.000 0.300 199 G HA3 0.805 4.765 3.960 -0.000 0.000 0.300 199 G C -1.478 173.381 174.900 -0.068 0.000 1.269 199 G CA -0.534 44.516 45.100 -0.083 0.000 0.959 199 G HN 0.537 nan 8.290 nan 0.000 0.478 200 I N 0.614 121.100 120.570 -0.140 0.000 2.563 200 I HA 0.481 4.651 4.170 -0.000 0.000 0.281 200 I C 0.587 176.391 176.117 -0.521 0.000 1.110 200 I CA 0.305 61.502 61.300 -0.172 0.000 1.073 200 I CB 0.888 38.844 38.000 -0.072 0.000 1.215 200 I HN 1.284 nan 8.210 nan 0.000 0.460 201 G N 4.836 113.272 108.800 -0.606 0.000 2.182 201 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 201 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 201 G C 0.380 175.058 174.900 -0.370 0.000 1.042 201 G CA 0.328 44.921 45.100 -0.846 0.000 0.775 201 G HN 1.220 nan 8.290 nan 0.000 0.501 202 A N -0.779 121.901 122.820 -0.233 0.000 2.585 202 A HA 0.782 5.102 4.320 -0.000 0.000 0.266 202 A C 1.744 179.265 177.584 -0.106 0.000 1.178 202 A CA 1.332 53.282 52.037 -0.145 0.000 0.966 202 A CB 0.218 19.142 19.000 -0.127 0.000 1.170 202 A HN 2.576 nan 8.150 nan 0.000 0.558 203 G N -1.612 107.119 108.800 -0.115 0.000 2.756 203 G HA2 0.261 4.221 3.960 -0.000 0.000 0.678 203 G HA3 0.261 4.221 3.960 -0.000 0.000 0.678 203 G C 0.714 175.547 174.900 -0.112 0.000 1.349 203 G CA -0.321 44.718 45.100 -0.102 0.000 0.847 203 G HN 1.457 nan 8.290 nan 0.000 0.548 204 A N -0.825 121.933 122.820 -0.104 0.000 2.218 204 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 204 A C 1.181 178.729 177.584 -0.060 0.000 1.168 204 A CA 1.427 53.408 52.037 -0.093 0.000 0.804 204 A CB 0.027 18.974 19.000 -0.087 0.000 0.834 204 A HN 0.597 nan 8.150 nan 0.000 0.482 205 D N 0.525 120.894 120.400 -0.052 0.000 3.085 205 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 205 D C -0.435 175.843 176.300 -0.036 0.000 1.232 205 D CA 0.270 54.248 54.000 -0.037 0.000 0.913 205 D CB -0.191 40.591 40.800 -0.030 0.000 1.108 205 D HN 0.264 nan 8.370 nan 0.000 0.468 206 C N -0.353 118.923 119.300 -0.040 0.000 2.719 206 C HA 0.210 4.670 4.460 -0.000 0.000 0.327 206 C C 1.507 176.479 174.990 -0.030 0.000 1.238 206 C CA -0.812 58.184 59.018 -0.036 0.000 1.727 206 C CB 2.416 30.130 27.740 -0.044 0.000 2.256 206 C HN 0.341 nan 8.230 nan 0.000 0.489 207 D N 0.246 120.630 120.400 -0.027 0.000 2.363 207 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 207 D C 0.683 176.969 176.300 -0.024 0.000 0.994 207 D CA 0.840 54.826 54.000 -0.023 0.000 0.890 207 D CB 0.327 41.115 40.800 -0.020 0.000 0.906 207 D HN 0.812 nan 8.370 nan 0.000 0.530 208 G N -0.462 108.324 108.800 -0.023 0.000 2.559 208 G HA2 0.393 4.352 3.960 -0.000 0.000 0.291 208 G HA3 0.393 4.352 3.960 -0.000 0.000 0.291 208 G C -1.614 173.289 174.900 0.005 0.000 1.424 208 G CA -0.605 44.486 45.100 -0.015 0.000 0.786 208 G HN -0.227 nan 8.290 nan 0.000 0.485 209 Q N -0.875 118.951 119.800 0.044 0.000 2.413 209 Q HA 0.736 5.076 4.340 -0.000 0.000 0.276 209 Q C -1.154 174.963 176.000 0.196 0.000 1.099 209 Q CA -0.921 54.958 55.803 0.128 0.000 0.814 209 Q CB 2.745 31.622 28.738 0.231 0.000 1.379 209 Q HN 0.774 nan 8.270 nan 0.000 0.436 210 V N 2.420 122.448 119.914 0.190 0.000 2.876 210 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 210 V C -1.533 174.661 176.094 0.167 0.000 1.085 210 V CA -0.566 61.827 62.300 0.154 0.000 0.945 210 V CB 2.075 33.924 31.823 0.043 0.000 1.017 210 V HN 0.668 nan 8.190 nan 0.000 0.428 211 L N 5.082 126.333 121.223 0.047 0.000 2.424 211 L HA 0.633 4.972 4.340 -0.000 0.000 0.258 211 L C -0.348 176.506 176.870 -0.026 0.000 0.995 211 L CA -0.870 53.988 54.840 0.030 0.000 0.821 211 L CB 2.320 44.318 42.059 -0.103 0.000 1.383 211 L HN 0.444 nan 8.230 nan 0.000 0.410 218 G N 1.430 110.211 108.800 -0.033 0.000 2.246 218 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 218 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 218 G C 0.604 175.467 174.900 -0.061 0.000 1.055 218 G CA 0.426 45.516 45.100 -0.015 0.000 0.851 218 G HN 0.230 nan 8.290 nan 0.000 0.500 219 I N -0.930 119.539 120.570 -0.169 0.000 2.761 219 I HA 0.199 4.369 4.170 -0.000 0.000 0.261 219 I C 1.283 177.207 176.117 -0.322 0.000 1.198 219 I CA 0.368 61.494 61.300 -0.291 0.000 1.482 219 I CB -0.734 37.005 38.000 -0.435 0.000 1.100 219 I HN 0.271 nan 8.210 nan 0.000 0.445 220 F N 3.514 123.481 119.950 0.029 0.000 2.394 220 F HA 0.342 4.869 4.527 -0.000 0.000 0.340 220 F C -1.514 174.287 175.800 0.002 0.000 1.105 220 F CA -2.160 55.849 58.000 0.014 0.000 1.124 220 F CB 0.336 39.339 39.000 0.005 0.000 1.145 220 F HN -0.076 nan 8.300 nan 0.000 0.505 221 P HA 0.475 nan 4.420 nan 0.000 0.281 221 P C -0.135 177.217 177.300 0.087 0.000 1.252 221 P CA -0.008 63.157 63.100 0.108 0.000 0.778 221 P CB 1.258 33.009 31.700 0.085 0.000 0.895 222 G N 0.014 108.846 108.800 0.053 0.000 2.355 222 G HA2 0.359 4.318 3.960 -0.000 0.000 0.619 222 G HA3 0.359 4.318 3.960 -0.000 0.000 0.619 222 G C -0.715 174.196 174.900 0.018 0.000 1.337 222 G CA -0.418 44.697 45.100 0.026 0.000 0.993 222 G HN 0.565 nan 8.290 nan 0.000 0.599 223 K N 0.075 120.473 120.400 -0.003 0.000 2.451 223 K HA 0.642 4.962 4.320 -0.000 0.000 0.280 223 K C 0.887 177.474 176.600 -0.022 0.000 1.020 223 K CA 0.832 57.111 56.287 -0.013 0.000 1.008 223 K CB -0.169 nan 32.500 nan 0.000 0.917 223 K HN 1.490 nan 8.250 nan 0.000 0.478 224 T N 2.289 116.831 114.554 -0.019 0.000 2.908 224 T HA 0.357 4.707 4.350 -0.000 0.000 0.301 224 T C 0.852 175.503 174.700 -0.083 0.000 1.019 224 T CA 0.436 62.518 62.100 -0.030 0.000 1.152 224 T CB 0.361 69.215 68.868 -0.024 0.000 0.966 224 T HN 0.967 nan 8.240 nan 0.000 0.540 225 A N 3.245 125.979 122.820 -0.143 0.000 2.531 225 A HA 0.452 4.772 4.320 -0.000 0.000 0.236 225 A C 1.810 179.206 177.584 -0.313 0.000 1.062 225 A CA 0.264 52.126 52.037 -0.293 0.000 0.760 225 A CB -0.286 18.425 19.000 -0.482 0.000 0.995 225 A HN 1.076 nan 8.150 nan 0.000 0.501 226 K N 2.163 122.394 120.400 -0.282 0.000 2.052 226 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 226 K C 1.132 177.712 176.600 -0.034 0.000 1.053 226 K CA 2.430 58.643 56.287 -0.123 0.000 0.934 226 K CB -1.437 nan 32.500 nan 0.000 0.717 226 K HN 1.485 nan 8.250 nan 0.000 0.450 227 F N -0.499 119.504 119.950 0.088 0.000 2.664 227 F HA 0.501 5.028 4.527 -0.000 0.000 0.301 227 F C 0.121 176.071 175.800 0.250 0.000 1.126 227 F CA -1.233 56.839 58.000 0.120 0.000 1.373 227 F CB -0.629 38.417 39.000 0.077 0.000 1.042 227 F HN -0.115 nan 8.300 nan 0.000 0.535 228 V N 1.626 121.616 119.914 0.127 0.000 2.581 228 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 228 V C -0.294 175.919 176.094 0.198 0.000 1.041 228 V CA -1.151 61.286 62.300 0.228 0.000 0.907 228 V CB 1.895 33.728 31.823 0.017 0.000 0.994 228 V HN 0.265 nan 8.190 nan 0.000 0.442 229 K N 3.333 123.832 120.400 0.166 0.000 2.270 229 K HA 0.368 4.688 4.320 -0.000 0.000 0.255 229 K C -0.358 176.128 176.600 -0.191 0.000 0.936 229 K CA -0.709 55.524 56.287 -0.091 0.000 0.809 229 K CB 1.214 33.505 32.500 -0.349 0.000 1.131 229 K HN 0.680 nan 8.250 nan 0.000 0.427 230 N N 4.562 123.146 118.700 -0.193 0.000 2.399 230 N HA 0.091 4.831 4.740 -0.000 0.000 0.259 230 N C -1.089 174.298 175.510 -0.205 0.000 1.160 230 N CA 0.091 53.075 53.050 -0.111 0.000 0.946 230 N CB -0.039 38.411 38.487 -0.062 0.000 1.156 230 N HN 0.367 nan 8.380 nan 0.000 0.489 234 G N 2.123 110.857 108.800 -0.110 0.000 2.175 234 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 234 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 234 G C -0.599 174.003 174.900 -0.496 0.000 0.982 234 G CA 0.527 45.445 45.100 -0.303 0.000 0.641 234 G HN 0.705 nan 8.290 nan 0.000 0.527 235 H N -0.451 118.630 119.070 0.019 0.000 2.894 235 H HA 0.601 5.157 4.556 -0.000 0.000 0.368 235 H C -0.280 175.058 175.328 0.017 0.000 1.181 235 H CA -0.284 55.778 56.048 0.024 0.000 1.146 235 H CB 1.679 31.464 29.762 0.039 0.000 1.839 235 H HN 0.147 nan 8.280 nan 0.000 0.557 236 D N -0.045 120.437 120.400 0.138 0.000 2.696 236 D HA 0.133 4.773 4.640 -0.000 0.000 0.269 236 D C -0.705 175.632 176.300 0.063 0.000 1.319 236 D CA -0.450 53.594 54.000 0.075 0.000 0.826 236 D CB 0.059 40.884 40.800 0.042 0.000 1.086 236 D HN 0.414 nan 8.370 nan 0.000 0.481 237 S N -1.757 113.988 115.700 0.076 0.000 2.535 237 S HA 0.290 4.760 4.470 -0.000 0.000 0.272 237 S C 0.552 175.174 174.600 0.035 0.000 1.149 237 S CA -0.631 57.594 58.200 0.042 0.000 0.888 237 S CB 1.468 64.683 63.200 0.026 0.000 1.110 237 S HN -0.184 nan 8.310 nan 0.000 0.463 238 V N 2.370 122.302 119.914 0.029 0.000 2.515 238 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 238 V C 2.606 178.701 176.094 0.002 0.000 1.058 238 V CA 2.165 64.487 62.300 0.037 0.000 1.064 238 V CB -1.093 30.792 31.823 0.103 0.000 0.675 238 V HN 0.887 nan 8.190 nan 0.000 0.461 239 Q N 0.587 120.382 119.800 -0.008 0.000 2.061 239 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 239 Q C 2.372 178.339 176.000 -0.055 0.000 0.984 239 Q CA 2.168 57.956 55.803 -0.025 0.000 0.846 239 Q CB -0.771 27.954 28.738 -0.022 0.000 0.902 239 Q HN 0.634 nan 8.270 nan 0.000 0.421 240 A N 0.378 123.163 122.820 -0.058 0.000 1.969 240 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 240 A C 2.235 179.611 177.584 -0.346 0.000 1.169 240 A CA 1.538 53.499 52.037 -0.126 0.000 0.635 240 A CB -0.892 18.101 19.000 -0.011 0.000 0.810 240 A HN 0.372 nan 8.150 nan 0.000 0.445 241 A N -0.492 122.166 122.820 -0.270 0.000 1.902 241 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 241 A C 2.212 179.695 177.584 -0.168 0.000 1.181 241 A CA 1.810 53.694 52.037 -0.255 0.000 0.623 241 A CB -0.826 18.146 19.000 -0.045 0.000 0.818 241 A HN 0.373 nan 8.150 nan 0.000 0.443 242 V N -0.082 119.756 119.914 -0.126 0.000 2.379 242 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 242 V C 2.574 178.612 176.094 -0.092 0.000 1.044 242 V CA 2.015 64.252 62.300 -0.105 0.000 1.036 242 V CB -0.826 30.956 31.823 -0.068 0.000 0.664 242 V HN 0.502 nan 8.190 nan 0.000 0.453 243 R N 0.217 120.657 120.500 -0.100 0.000 2.105 243 R HA -0.169 4.170 4.340 -0.000 0.000 0.239 243 R C 2.394 178.635 176.300 -0.098 0.000 1.135 243 R CA 1.529 57.577 56.100 -0.086 0.000 0.967 243 R CB -0.568 29.691 30.300 -0.068 0.000 0.861 243 R HN 0.552 nan 8.270 nan 0.000 0.442 244 A N 0.344 123.089 122.820 -0.125 0.000 1.930 244 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 244 A C 1.956 179.494 177.584 -0.076 0.000 1.175 244 A CA 1.102 53.129 52.037 -0.016 0.000 0.627 244 A CB -0.635 18.391 19.000 0.045 0.000 0.815 244 A HN 0.471 nan 8.150 nan 0.000 0.443 245 Y N 0.832 120.795 120.300 -0.561 0.000 2.145 245 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 245 Y C 2.227 177.841 175.900 -0.478 0.000 1.145 245 Y CA 1.951 59.362 58.100 -1.148 0.000 1.148 245 Y CB -0.517 37.185 38.460 -1.263 0.000 0.981 245 Y HN 0.047 nan 8.280 nan 0.000 0.507 246 V N 0.851 120.511 119.914 -0.424 0.000 2.343 246 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 246 V C 2.734 178.674 176.094 -0.257 0.000 1.051 246 V CA 1.863 63.941 62.300 -0.371 0.000 1.036 246 V CB -1.694 30.035 31.823 -0.157 0.000 0.654 246 V HN 0.586 nan 8.190 nan 0.000 0.451 247 A N -0.539 122.189 122.820 -0.153 0.000 1.930 247 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 247 A C 2.215 179.775 177.584 -0.041 0.000 1.175 247 A CA 1.693 53.689 52.037 -0.069 0.000 0.627 247 A CB -0.392 18.600 19.000 -0.014 0.000 0.815 247 A HN 0.609 nan 8.150 nan 0.000 0.443 248 E N -0.320 119.867 120.200 -0.022 0.000 2.107 248 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 248 E C 2.034 178.661 176.600 0.045 0.000 0.982 248 E CA 1.135 57.591 56.400 0.093 0.000 0.809 248 E CB -0.234 29.649 29.700 0.304 0.000 0.756 248 E HN 0.409 nan 8.360 nan 0.000 0.459 249 V N 1.950 121.791 119.914 -0.121 0.000 2.295 249 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 249 V C 2.217 178.265 176.094 -0.077 0.000 1.049 249 V CA 1.571 63.798 62.300 -0.123 0.000 1.024 249 V CB -0.370 31.238 31.823 -0.359 0.000 0.648 249 V HN 0.135 nan 8.190 nan 0.000 0.447 250 K N 0.664 121.008 120.400 -0.092 0.000 2.057 250 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 250 K C 2.116 178.701 176.600 -0.025 0.000 1.049 250 K CA 1.633 57.886 56.287 -0.057 0.000 0.931 250 K CB -0.910 31.556 32.500 -0.057 0.000 0.714 250 K HN 0.484 nan 8.250 nan 0.000 0.440 251 A N 1.033 123.848 122.820 -0.009 0.000 2.206 251 A HA -0.046 4.274 4.320 -0.000 0.000 0.211 251 A C 0.240 177.834 177.584 0.017 0.000 1.158 251 A CA 0.609 52.652 52.037 0.010 0.000 0.761 251 A CB -0.385 18.631 19.000 0.027 0.000 0.801 251 A HN 0.412 nan 8.150 nan 0.000 0.473 252 K N -1.521 118.888 120.400 0.015 0.000 3.129 252 K HA -0.169 4.151 4.320 -0.000 0.000 0.273 252 K C 0.742 177.362 176.600 0.033 0.000 1.123 252 K CA 1.030 57.324 56.287 0.013 0.000 0.800 252 K CB -2.641 29.857 32.500 -0.003 0.000 1.238 252 K HN 0.747 nan 8.250 nan 0.000 0.492 253 T N -2.370 112.232 114.554 0.079 0.000 3.037 253 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 253 T C 0.220 175.027 174.700 0.178 0.000 1.079 253 T CA -0.010 62.154 62.100 0.108 0.000 1.067 253 T CB 0.034 68.972 68.868 0.118 0.000 0.948 253 T HN 0.271 nan 8.240 nan 0.000 0.496 254 F N 3.578 123.578 119.950 0.084 0.000 2.529 254 F HA 0.608 5.135 4.527 -0.000 0.000 0.320 254 F C -2.834 173.019 175.800 0.088 0.000 1.118 254 F CA -2.723 55.361 58.000 0.140 0.000 0.915 254 F CB 2.008 41.185 39.000 0.295 0.000 1.161 254 F HN -0.201 nan 8.300 nan 0.000 0.445 255 P HA 0.310 nan 4.420 nan 0.000 0.278 255 P C -0.997 176.076 177.300 -0.378 0.000 1.238 255 P CA -0.206 62.126 63.100 -1.281 0.000 0.794 255 P CB 1.305 32.444 31.700 -0.936 0.000 0.955 256 A N 0.000 122.721 122.820 -0.165 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 256 A CB 0.000 19.030 19.000 0.050 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486