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 3f75_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLPSELPAGV DWRSRGCVTP VKDQRDcGSC WAFSTTGALE GAHCAKTGKL DATA SEQUENCE VSLSEQELMD cSRAEGNQSc SGGEMNDAFQ YVLDSGGIcS EDAYPYLARD DATA SEQUENCE EEcRAQScEK VVKILGFKDV PRRSEAAMKA ALAKSPVSIA IEADQMPFQF DATA SEQUENCE YHEGVFDASc GTDLDHGVLL VGYGTDKESK KDFWIMKNSW GTGWGRDGYM DATA SEQUENCE YMAMHKGEEG QcGLLLDASF PVM 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.027 0.000 1.182 2 V CA 0.000 62.319 62.300 0.031 0.000 1.235 2 V CB 0.000 31.840 31.823 0.028 0.000 1.184 3 L N 3.226 124.462 121.223 0.022 0.000 2.456 3 L HA 0.254 4.593 4.340 -0.002 0.000 0.272 3 L C -1.140 175.742 176.870 0.019 0.000 1.189 3 L CA -0.516 54.334 54.840 0.017 0.000 0.846 3 L CB 0.065 42.132 42.059 0.013 0.000 1.111 3 L HN 0.098 nan 8.230 nan 0.000 0.475 4 P HA -0.127 nan 4.420 nan 0.000 0.219 4 P C 1.466 178.773 177.300 0.013 0.000 1.150 4 P CA 1.186 64.292 63.100 0.010 0.000 0.814 4 P CB 0.070 31.770 31.700 0.000 0.000 0.787 5 S N 0.207 115.912 115.700 0.009 0.000 2.400 5 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 5 S C 1.773 176.381 174.600 0.014 0.000 1.025 5 S CA 1.133 59.338 58.200 0.009 0.000 0.993 5 S CB -1.236 61.967 63.200 0.004 0.000 0.808 5 S HN 0.264 nan 8.310 nan 0.000 0.478 6 E N 0.695 120.906 120.200 0.019 0.000 2.427 6 E HA 0.170 4.519 4.350 -0.002 0.000 0.196 6 E C -0.053 176.567 176.600 0.034 0.000 1.028 6 E CA 0.064 56.477 56.400 0.022 0.000 0.864 6 E CB -0.170 29.544 29.700 0.022 0.000 0.813 6 E HN 0.556 nan 8.360 nan 0.000 0.514 7 L N 2.854 124.105 121.223 0.047 0.000 2.350 7 L HA 0.236 4.575 4.340 -0.002 0.000 0.275 7 L C -1.882 175.039 176.870 0.086 0.000 1.099 7 L CA -2.175 52.715 54.840 0.083 0.000 0.808 7 L CB 0.083 42.204 42.059 0.103 0.000 1.149 7 L HN -0.108 nan 8.230 nan 0.000 0.442 8 P HA 0.024 nan 4.420 nan 0.000 0.269 8 P C 0.150 177.514 177.300 0.108 0.000 1.215 8 P CA -0.276 62.848 63.100 0.041 0.000 0.780 8 P CB 0.997 32.667 31.700 -0.050 0.000 0.898 9 A N 2.734 125.579 122.820 0.041 0.000 1.908 9 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 9 A C 1.253 178.874 177.584 0.061 0.000 1.181 9 A CA 1.835 53.903 52.037 0.052 0.000 0.627 9 A CB -1.152 17.843 19.000 -0.009 0.000 0.818 9 A HN 0.725 nan 8.150 nan 0.000 0.445 10 G N -2.705 106.026 108.800 -0.115 0.000 2.574 10 G HA2 0.532 4.491 3.960 -0.002 0.000 0.299 10 G HA3 0.532 4.491 3.960 -0.002 0.000 0.299 10 G C -1.577 172.970 174.900 -0.588 0.000 1.298 10 G CA -0.273 44.618 45.100 -0.347 0.000 0.952 10 G HN 0.402 nan 8.290 nan 0.000 0.477 11 V N 0.828 120.229 119.914 -0.855 0.000 2.686 11 V HA 0.591 4.710 4.120 -0.002 0.000 0.306 11 V C -1.534 174.292 176.094 -0.446 0.000 1.065 11 V CA -0.645 61.244 62.300 -0.686 0.000 0.894 11 V CB 2.215 33.586 31.823 -0.753 0.000 1.004 11 V HN 0.788 nan 8.190 nan 0.000 0.424 12 D N 2.593 122.752 120.400 -0.402 0.000 2.375 12 D HA 0.280 4.919 4.640 -0.002 0.000 0.241 12 D C 0.113 176.276 176.300 -0.229 0.000 1.361 12 D CA -0.439 53.432 54.000 -0.214 0.000 0.995 12 D CB 1.029 41.762 40.800 -0.112 0.000 1.312 12 D HN 0.462 nan 8.370 nan 0.000 0.576 13 W N 2.542 123.825 121.300 -0.027 0.000 2.421 13 W HA -0.019 4.640 4.660 -0.002 0.000 0.270 13 W C 2.153 178.670 176.519 -0.002 0.000 1.233 13 W CA 0.129 57.468 57.345 -0.010 0.000 1.226 13 W CB 0.169 29.635 29.460 0.010 0.000 1.121 13 W HN 0.307 nan 8.180 nan 0.000 0.579 14 R N 0.102 120.701 120.500 0.164 0.000 2.083 14 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 14 R C 2.276 178.609 176.300 0.056 0.000 1.137 14 R CA 1.999 58.154 56.100 0.092 0.000 0.951 14 R CB -1.014 29.276 30.300 -0.016 0.000 0.851 14 R HN 0.155 nan 8.270 nan 0.000 0.434 15 S N 0.319 116.021 115.700 0.003 0.000 2.562 15 S HA 0.052 4.521 4.470 -0.002 0.000 0.221 15 S C 1.616 176.210 174.600 -0.010 0.000 0.975 15 S CA 0.163 58.354 58.200 -0.014 0.000 0.918 15 S CB 0.063 63.237 63.200 -0.043 0.000 0.772 15 S HN 0.245 nan 8.310 nan 0.000 0.531 16 R N 0.916 121.420 120.500 0.006 0.000 2.275 16 R HA 0.212 4.551 4.340 -0.002 0.000 0.199 16 R C 1.437 177.804 176.300 0.112 0.000 0.989 16 R CA 0.537 56.662 56.100 0.040 0.000 1.016 16 R CB -0.302 30.021 30.300 0.038 0.000 0.918 16 R HN 0.588 nan 8.270 nan 0.000 0.473 17 G N 0.272 109.145 108.800 0.121 0.000 2.131 17 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.223 17 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.223 17 G C 0.390 175.370 174.900 0.133 0.000 0.990 17 G CA -0.070 45.096 45.100 0.109 0.000 0.671 17 G HN 0.398 nan 8.290 nan 0.000 0.521 18 C N 0.680 120.097 119.300 0.195 0.000 2.668 18 C HA 0.603 5.062 4.460 -0.002 0.000 0.301 18 C C 0.857 175.921 174.990 0.123 0.000 1.351 18 C CA -0.308 58.804 59.018 0.156 0.000 1.757 18 C CB -0.694 27.164 27.740 0.197 0.000 2.179 18 C HN 0.407 nan 8.230 nan 0.000 0.586 19 V N 1.604 121.603 119.914 0.142 0.000 2.483 19 V HA 0.410 4.529 4.120 -0.002 0.000 0.297 19 V C 0.506 176.674 176.094 0.123 0.000 1.027 19 V CA -0.306 62.077 62.300 0.139 0.000 0.855 19 V CB 1.795 33.738 31.823 0.201 0.000 0.995 19 V HN 0.473 nan 8.190 nan 0.000 0.424 20 T N 3.720 118.332 114.554 0.097 0.000 2.813 20 T HA 0.413 4.762 4.350 -0.002 0.000 0.297 20 T C -2.335 172.425 174.700 0.100 0.000 1.036 20 T CA -1.242 60.908 62.100 0.084 0.000 1.044 20 T CB 0.645 69.548 68.868 0.059 0.000 0.993 20 T HN 0.444 nan 8.240 nan 0.000 0.535 21 P HA 0.184 nan 4.420 nan 0.000 0.269 21 P C -0.327 177.012 177.300 0.065 0.000 1.217 21 P CA -0.574 62.584 63.100 0.096 0.000 0.783 21 P CB 0.221 31.969 31.700 0.080 0.000 0.898 22 V N 2.762 122.707 119.914 0.051 0.000 2.673 22 V HA -0.031 4.088 4.120 -0.002 0.000 0.303 22 V C 0.885 176.960 176.094 -0.031 0.000 1.046 22 V CA 0.760 63.034 62.300 -0.043 0.000 1.126 22 V CB -0.353 31.421 31.823 -0.083 0.000 0.934 22 V HN 0.479 nan 8.190 nan 0.000 0.487 23 K N 2.972 123.322 120.400 -0.083 0.000 2.211 23 K HA 0.545 4.864 4.320 -0.002 0.000 0.237 23 K C -0.888 175.562 176.600 -0.251 0.000 1.002 23 K CA -0.893 55.338 56.287 -0.094 0.000 0.885 23 K CB 1.197 33.712 32.500 0.026 0.000 1.136 23 K HN 0.585 nan 8.250 nan 0.000 0.448 24 D N 1.377 121.621 120.400 -0.261 0.000 2.542 24 D HA 0.024 4.663 4.640 -0.002 0.000 0.252 24 D C 0.417 176.523 176.300 -0.324 0.000 1.222 24 D CA -0.279 53.573 54.000 -0.247 0.000 0.895 24 D CB 1.400 42.176 40.800 -0.040 0.000 1.207 24 D HN 0.595 nan 8.370 nan 0.000 0.558 25 Q N 3.123 122.579 119.800 -0.573 0.000 2.291 25 Q HA -0.033 4.306 4.340 -0.002 0.000 0.205 25 Q C 0.385 176.472 176.000 0.146 0.000 0.970 25 Q CA 0.467 56.066 55.803 -0.339 0.000 0.876 25 Q CB 0.244 28.756 28.738 -0.378 0.000 0.935 25 Q HN 0.426 nan 8.270 nan 0.000 0.455 26 R N 0.135 120.659 120.500 0.040 0.000 3.860 26 R HA -0.208 4.131 4.340 -0.002 0.000 0.460 26 R C -0.414 175.889 176.300 0.006 0.000 0.241 26 R CA 1.182 57.302 56.100 0.033 0.000 1.452 26 R CB -1.645 28.704 30.300 0.081 0.000 1.021 26 R HN 0.361 nan 8.270 nan 0.000 0.555 27 D N 0.911 121.313 120.400 0.002 0.000 2.801 27 D HA 0.291 4.930 4.640 -0.002 0.000 0.232 27 D C -0.989 175.319 176.300 0.013 0.000 1.128 27 D CA 0.090 54.078 54.000 -0.020 0.000 1.003 27 D CB -0.194 40.590 40.800 -0.026 0.000 1.110 27 D HN 0.538 nan 8.370 nan 0.000 0.477 28 c N 0.801 119.430 118.600 0.048 0.000 2.931 28 c HA 0.678 5.247 4.570 -0.002 0.000 0.370 28 c C 0.897 175.059 174.090 0.120 0.000 1.071 28 c CA -0.667 55.716 56.329 0.090 0.000 1.266 28 c CB 0.861 43.451 42.510 0.134 0.000 1.691 28 c HN 0.404 nan 8.230 nan 0.000 0.511 29 G N 3.688 112.565 108.800 0.129 0.000 3.284 29 G HA2 0.311 4.270 3.960 -0.002 0.000 0.251 29 G HA3 0.311 4.270 3.960 -0.002 0.000 0.251 29 G C 0.815 175.867 174.900 0.254 0.000 0.913 29 G CA 0.514 45.717 45.100 0.173 0.000 1.947 29 G HN 1.402 nan 8.290 nan 0.000 0.635 30 S N -1.284 114.506 115.700 0.151 0.000 2.575 30 S HA -0.042 4.427 4.470 -0.002 0.000 0.237 30 S C 2.157 176.605 174.600 -0.254 0.000 0.975 30 S CA 0.217 58.344 58.200 -0.121 0.000 0.960 30 S CB -0.804 62.433 63.200 0.061 0.000 0.822 30 S HN 0.718 nan 8.310 nan 0.000 0.472 31 C N 1.386 120.695 119.300 0.015 0.000 2.401 31 C HA -0.078 4.381 4.460 -0.002 0.000 0.276 31 C C 2.718 177.631 174.990 -0.128 0.000 1.233 31 C CA 0.614 59.633 59.018 0.002 0.000 1.753 31 C CB -2.080 25.707 27.740 0.077 0.000 2.029 31 C HN 0.874 nan 8.230 nan 0.000 0.478 32 W N 2.531 123.794 121.300 -0.062 0.000 2.325 32 W HA -0.058 4.601 4.660 -0.002 0.000 0.299 32 W C 2.214 178.613 176.519 -0.200 0.000 1.215 32 W CA 1.502 58.755 57.345 -0.154 0.000 1.244 32 W CB -1.543 27.825 29.460 -0.153 0.000 1.140 32 W HN 0.497 nan 8.180 nan 0.000 0.523 33 A N 0.759 122.928 122.820 -1.084 0.000 1.929 33 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 33 A C 1.872 179.036 177.584 -0.701 0.000 1.176 33 A CA 1.342 52.746 52.037 -1.055 0.000 0.628 33 A CB -1.335 16.766 19.000 -1.498 0.000 0.816 33 A HN 0.216 nan 8.150 nan 0.000 0.444 34 F N -0.030 119.608 119.950 -0.519 0.000 2.186 34 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 34 F C 2.947 178.571 175.800 -0.293 0.000 1.090 34 F CA 1.462 59.230 58.000 -0.387 0.000 1.307 34 F CB -0.407 38.358 39.000 -0.392 0.000 1.019 34 F HN 0.261 nan 8.300 nan 0.000 0.489 35 S N -0.530 115.098 115.700 -0.120 0.000 2.368 35 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 35 S C 2.126 176.663 174.600 -0.106 0.000 1.030 35 S CA 2.119 60.244 58.200 -0.124 0.000 0.999 35 S CB -0.554 62.557 63.200 -0.149 0.000 0.844 35 S HN 0.377 nan 8.310 nan 0.000 0.459 36 T N 1.534 115.969 114.554 -0.199 0.000 2.674 36 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 36 T C 2.218 176.882 174.700 -0.059 0.000 1.039 36 T CA 2.077 64.041 62.100 -0.226 0.000 1.150 36 T CB -1.174 67.462 68.868 -0.388 0.000 0.864 36 T HN 0.831 nan 8.240 nan 0.000 0.427 37 T N 0.435 114.896 114.554 -0.156 0.000 2.788 37 T HA -0.035 4.314 4.350 -0.002 0.000 0.268 37 T C 2.275 176.947 174.700 -0.047 0.000 1.044 37 T CA 1.464 63.492 62.100 -0.120 0.000 1.139 37 T CB -1.103 67.629 68.868 -0.228 0.000 0.867 37 T HN 0.393 nan 8.240 nan 0.000 0.454 38 G N 1.242 110.018 108.800 -0.041 0.000 2.422 38 G HA2 0.071 4.030 3.960 -0.002 0.000 0.218 38 G HA3 0.071 4.030 3.960 -0.002 0.000 0.218 38 G C 1.916 176.824 174.900 0.014 0.000 1.146 38 G CA 0.816 45.912 45.100 -0.007 0.000 0.769 38 G HN 0.759 nan 8.290 nan 0.000 0.547 39 A N 0.420 123.276 122.820 0.060 0.000 1.930 39 A HA 0.163 4.482 4.320 -0.002 0.000 0.217 39 A C 2.420 180.044 177.584 0.065 0.000 1.175 39 A CA 1.134 53.228 52.037 0.095 0.000 0.627 39 A CB -0.320 18.842 19.000 0.269 0.000 0.815 39 A HN 0.352 nan 8.150 nan 0.000 0.443 40 L N -0.878 120.408 121.223 0.105 0.000 2.072 40 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 40 L C 2.537 179.429 176.870 0.036 0.000 1.079 40 L CA 1.441 56.323 54.840 0.071 0.000 0.752 40 L CB -0.610 41.499 42.059 0.084 0.000 0.906 40 L HN 0.425 nan 8.230 nan 0.000 0.436 41 E N 0.254 120.465 120.200 0.020 0.000 2.058 41 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 41 E C 2.219 178.825 176.600 0.009 0.000 0.997 41 E CA 1.289 57.707 56.400 0.029 0.000 0.801 41 E CB -0.356 29.355 29.700 0.018 0.000 0.746 41 E HN 0.549 nan 8.360 nan 0.000 0.450 42 G N 0.703 109.465 108.800 -0.062 0.000 2.394 42 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.215 42 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.215 42 G C 1.659 176.374 174.900 -0.308 0.000 1.165 42 G CA 0.725 45.700 45.100 -0.210 0.000 0.784 42 G HN 0.345 nan 8.290 nan 0.000 0.535 43 A N -0.002 122.702 122.820 -0.194 0.000 1.898 43 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 43 A C 2.105 179.643 177.584 -0.076 0.000 1.181 43 A CA 1.777 53.714 52.037 -0.167 0.000 0.620 43 A CB -0.851 18.103 19.000 -0.077 0.000 0.819 43 A HN 0.531 nan 8.150 nan 0.000 0.442 44 H N -1.107 117.906 119.070 -0.094 0.000 2.353 44 H HA -0.176 4.379 4.556 -0.001 0.000 0.300 44 H C 2.270 177.566 175.328 -0.052 0.000 1.090 44 H CA 1.905 57.920 56.048 -0.055 0.000 1.327 44 H CB -0.202 29.541 29.762 -0.031 0.000 1.383 44 H HN 0.514 nan 8.280 nan 0.000 0.508 45 C N 1.008 120.241 119.300 -0.110 0.000 2.440 45 C HA 0.079 4.538 4.460 -0.002 0.000 0.278 45 C C 3.192 178.112 174.990 -0.117 0.000 1.295 45 C CA 1.066 60.008 59.018 -0.127 0.000 1.738 45 C CB -1.430 26.295 27.740 -0.026 0.000 1.987 45 C HN 0.695 nan 8.230 nan 0.000 0.492 46 A N -0.063 122.648 122.820 -0.183 0.000 1.978 46 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 46 A C 2.283 179.830 177.584 -0.061 0.000 1.170 46 A CA 2.131 54.080 52.037 -0.146 0.000 0.636 46 A CB -0.603 18.144 19.000 -0.422 0.000 0.810 46 A HN 0.771 nan 8.150 nan 0.000 0.448 47 K N -1.050 119.284 120.400 -0.110 0.000 2.128 47 K HA -0.071 4.248 4.320 -0.002 0.000 0.202 47 K C 1.917 178.454 176.600 -0.104 0.000 1.050 47 K CA 1.652 57.889 56.287 -0.083 0.000 0.966 47 K CB -0.045 32.410 32.500 -0.074 0.000 0.759 47 K HN 0.571 nan 8.250 nan 0.000 0.454 48 T N -4.162 110.269 114.554 -0.204 0.000 2.990 48 T HA 0.235 4.584 4.350 -0.002 0.000 0.250 48 T C 1.271 175.892 174.700 -0.133 0.000 1.041 48 T CA 0.547 62.528 62.100 -0.199 0.000 1.010 48 T CB 0.702 69.349 68.868 -0.369 0.000 1.003 48 T HN 0.359 nan 8.240 nan 0.000 0.499 49 G N 1.503 110.237 108.800 -0.110 0.000 2.179 49 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 49 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 49 G C -0.103 174.773 174.900 -0.039 0.000 0.977 49 G CA 0.246 45.322 45.100 -0.041 0.000 0.641 49 G HN 0.678 nan 8.290 nan 0.000 0.533 50 K N -0.242 120.100 120.400 -0.097 0.000 2.206 50 K HA 0.659 4.978 4.320 -0.002 0.000 0.264 50 K C -0.631 175.996 176.600 0.045 0.000 0.967 50 K CA -0.945 55.331 56.287 -0.018 0.000 0.844 50 K CB 2.086 34.594 32.500 0.013 0.000 1.099 50 K HN 0.094 nan 8.250 nan 0.000 0.441 51 L N 4.303 125.574 121.223 0.079 0.000 2.265 51 L HA 0.346 4.685 4.340 -0.002 0.000 0.289 51 L C -1.311 175.624 176.870 0.108 0.000 1.033 51 L CA -0.457 54.444 54.840 0.101 0.000 0.814 51 L CB 1.344 43.449 42.059 0.077 0.000 1.203 51 L HN 0.333 nan 8.230 nan 0.000 0.423 52 V N 3.985 123.973 119.914 0.123 0.000 2.444 52 V HA 0.430 4.549 4.120 -0.002 0.000 0.294 52 V C 0.205 176.318 176.094 0.033 0.000 1.022 52 V CA -0.631 61.709 62.300 0.067 0.000 0.850 52 V CB 1.572 33.415 31.823 0.034 0.000 0.992 52 V HN 0.803 nan 8.190 nan 0.000 0.426 53 S N 5.551 121.267 115.700 0.026 0.000 2.528 53 S HA 0.629 5.098 4.470 -0.002 0.000 0.277 53 S C -0.417 174.174 174.600 -0.015 0.000 1.297 53 S CA -0.286 57.920 58.200 0.010 0.000 1.052 53 S CB -0.003 63.210 63.200 0.023 0.000 0.917 53 S HN 0.515 nan 8.310 nan 0.000 0.492 54 L N 3.019 124.214 121.223 -0.046 0.000 2.304 54 L HA 0.557 4.896 4.340 -0.002 0.000 0.268 54 L C 0.365 177.163 176.870 -0.121 0.000 1.010 54 L CA -0.932 53.864 54.840 -0.073 0.000 0.813 54 L CB 1.682 43.692 42.059 -0.081 0.000 1.315 54 L HN 0.542 nan 8.230 nan 0.000 0.445 55 S N -0.361 115.257 115.700 -0.136 0.000 2.411 55 S HA 0.154 4.623 4.470 -0.002 0.000 0.294 55 S C 0.521 174.916 174.600 -0.342 0.000 1.115 55 S CA -0.505 57.578 58.200 -0.194 0.000 1.071 55 S CB 0.628 63.724 63.200 -0.174 0.000 0.967 55 S HN 0.602 nan 8.310 nan 0.000 0.488 56 E N 3.197 123.115 120.200 -0.469 0.000 2.152 56 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 56 E C 1.855 178.171 176.600 -0.473 0.000 0.983 56 E CA 0.752 56.742 56.400 -0.683 0.000 0.818 56 E CB -0.093 28.819 29.700 -1.314 0.000 0.758 56 E HN 0.695 nan 8.360 nan 0.000 0.467 57 Q N 0.948 120.581 119.800 -0.279 0.000 2.124 57 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 57 Q C 1.968 177.655 176.000 -0.520 0.000 0.977 57 Q CA 1.662 57.338 55.803 -0.211 0.000 0.850 57 Q CB -0.043 28.704 28.738 0.016 0.000 0.901 57 Q HN 0.387 nan 8.270 nan 0.000 0.429 58 E N -0.456 119.188 120.200 -0.926 0.000 2.058 58 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 58 E C 1.871 178.140 176.600 -0.551 0.000 0.997 58 E CA 1.279 57.080 56.400 -0.998 0.000 0.801 58 E CB -0.173 29.044 29.700 -0.806 0.000 0.746 58 E HN 0.443 nan 8.360 nan 0.000 0.450 59 L N 0.032 120.979 121.223 -0.460 0.000 2.012 59 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 59 L C 2.791 179.554 176.870 -0.178 0.000 1.073 59 L CA 1.354 55.967 54.840 -0.379 0.000 0.748 59 L CB -0.381 41.497 42.059 -0.302 0.000 0.891 59 L HN 0.280 nan 8.230 nan 0.000 0.431 60 M N -0.531 118.965 119.600 -0.173 0.000 2.086 60 M HA -0.217 4.262 4.480 -0.002 0.000 0.261 60 M C 1.786 178.086 176.300 0.001 0.000 1.067 60 M CA 1.701 57.028 55.300 0.044 0.000 1.116 60 M CB -0.468 32.114 32.600 -0.031 0.000 1.348 60 M HN 0.166 nan 8.290 nan 0.000 0.407 61 D N -0.492 119.853 120.400 -0.091 0.000 2.183 61 D HA -0.057 4.582 4.640 -0.002 0.000 0.203 61 D C 1.676 177.933 176.300 -0.072 0.000 0.969 61 D CA 1.144 55.121 54.000 -0.038 0.000 0.842 61 D CB -0.125 40.699 40.800 0.040 0.000 0.957 61 D HN 0.416 nan 8.370 nan 0.000 0.484 62 c N 0.022 118.498 118.600 -0.207 0.000 3.228 62 c HA 0.174 4.743 4.570 -0.002 0.000 0.290 62 c C 1.814 175.692 174.090 -0.352 0.000 1.301 62 c CA -0.117 56.075 56.329 -0.228 0.000 1.703 62 c CB -0.478 41.906 42.510 -0.210 0.000 2.141 62 c HN 0.256 nan 8.230 nan 0.000 0.656 63 S N 0.135 115.577 115.700 -0.430 0.000 2.583 63 S HA 0.178 4.647 4.470 -0.002 0.000 0.239 63 S C 1.190 175.711 174.600 -0.132 0.000 0.966 63 S CA -0.280 57.737 58.200 -0.306 0.000 0.973 63 S CB -0.513 62.472 63.200 -0.359 0.000 0.794 63 S HN 0.558 nan 8.310 nan 0.000 0.463 64 R N 0.988 121.432 120.500 -0.093 0.000 2.115 64 R HA 0.088 4.427 4.340 -0.002 0.000 0.230 64 R C 2.515 178.782 176.300 -0.055 0.000 1.111 64 R CA 1.207 57.259 56.100 -0.080 0.000 0.976 64 R CB -0.592 29.677 30.300 -0.051 0.000 0.870 64 R HN 0.579 nan 8.270 nan 0.000 0.445 65 A N 1.334 124.145 122.820 -0.014 0.000 1.940 65 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 65 A C 1.626 179.208 177.584 -0.004 0.000 1.176 65 A CA 1.589 53.629 52.037 0.005 0.000 0.631 65 A CB -0.209 18.815 19.000 0.041 0.000 0.814 65 A HN 0.211 nan 8.150 nan 0.000 0.446 66 E N -1.844 118.353 120.200 -0.005 0.000 2.502 66 E HA 0.319 4.668 4.350 -0.002 0.000 0.194 66 E C 1.195 177.743 176.600 -0.087 0.000 1.062 66 E CA 0.772 57.160 56.400 -0.019 0.000 0.867 66 E CB 0.125 29.836 29.700 0.019 0.000 0.888 66 E HN 0.744 nan 8.360 nan 0.000 0.510 67 G N -0.132 108.595 108.800 -0.121 0.000 2.229 67 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.189 67 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.189 67 G C 0.045 174.788 174.900 -0.261 0.000 1.000 67 G CA -0.508 44.495 45.100 -0.162 0.000 0.663 67 G HN 0.123 nan 8.290 nan 0.000 0.493 68 N N 0.666 119.156 118.700 -0.351 0.000 2.513 68 N HA 0.472 5.211 4.740 -0.002 0.000 0.274 68 N C 0.521 175.830 175.510 -0.336 0.000 1.189 68 N CA 0.211 52.914 53.050 -0.578 0.000 0.975 68 N CB 0.778 38.700 38.487 -0.940 0.000 1.157 68 N HN 0.452 nan 8.380 nan 0.000 0.465 69 Q N 0.403 120.020 119.800 -0.306 0.000 2.215 69 Q HA 0.185 4.524 4.340 -0.002 0.000 0.337 69 Q C 0.068 176.104 176.000 0.060 0.000 0.887 69 Q CA -0.268 55.477 55.803 -0.097 0.000 1.134 69 Q CB 0.529 29.210 28.738 -0.094 0.000 1.303 69 Q HN 0.735 nan 8.270 nan 0.000 0.421 70 S N -0.438 115.398 115.700 0.228 0.000 4.054 70 S HA -0.342 4.127 4.470 -0.002 0.000 0.618 70 S C 1.244 176.061 174.600 0.361 0.000 2.026 70 S CA 1.495 59.900 58.200 0.341 0.000 4.205 70 S CB -1.149 62.138 63.200 0.144 0.000 0.233 70 S HN 0.726 nan 8.310 nan 0.000 0.612 71 c N 1.972 120.690 118.600 0.198 0.000 2.491 71 c HA 0.231 4.800 4.570 -0.002 0.000 0.277 71 c C 2.577 176.757 174.090 0.150 0.000 1.455 71 c CA 0.837 57.268 56.329 0.170 0.000 1.758 71 c CB -1.511 41.055 42.510 0.094 0.000 1.745 71 c HN 0.623 nan 8.230 nan 0.000 0.558 72 S N -0.145 115.630 115.700 0.124 0.000 2.593 72 S HA 0.411 4.880 4.470 -0.002 0.000 0.217 72 S C 0.900 175.541 174.600 0.068 0.000 0.966 72 S CA 0.793 59.035 58.200 0.071 0.000 0.914 72 S CB -0.030 63.185 63.200 0.026 0.000 0.776 72 S HN 0.898 nan 8.310 nan 0.000 0.523 73 G N -0.588 108.303 108.800 0.151 0.000 2.440 73 G HA2 0.418 4.377 3.960 -0.002 0.000 0.684 73 G HA3 0.418 4.377 3.960 -0.002 0.000 0.684 73 G C -0.468 174.203 174.900 -0.381 0.000 1.309 73 G CA -0.577 44.572 45.100 0.083 0.000 0.931 73 G HN 0.759 nan 8.290 nan 0.000 0.612 74 G N -0.815 107.506 108.800 -0.798 0.000 2.427 74 G HA2 0.933 4.892 3.960 -0.002 0.000 0.306 74 G HA3 0.933 4.892 3.960 -0.002 0.000 0.306 74 G C -1.007 173.416 174.900 -0.794 0.000 1.280 74 G CA 0.841 45.106 45.100 -1.391 0.000 0.837 74 G HN 1.894 nan 8.290 nan 0.000 0.482 75 E N -1.665 118.136 120.200 -0.666 0.000 2.390 75 E HA 0.592 4.941 4.350 -0.002 0.000 0.277 75 E C 0.363 176.824 176.600 -0.231 0.000 0.939 75 E CA -0.990 55.246 56.400 -0.273 0.000 0.769 75 E CB 1.847 31.415 29.700 -0.220 0.000 1.251 75 E HN 0.218 nan 8.360 nan 0.000 0.450 76 M N 1.252 120.729 119.600 -0.204 0.000 2.175 76 M HA -0.020 4.459 4.480 -0.002 0.000 0.264 76 M C 1.356 177.247 176.300 -0.681 0.000 1.063 76 M CA 1.429 56.464 55.300 -0.442 0.000 1.119 76 M CB -0.524 31.836 32.600 -0.400 0.000 1.377 76 M HN 0.533 nan 8.290 nan 0.000 0.415 77 N N 0.388 118.859 118.700 -0.382 0.000 2.188 77 N HA -0.131 4.608 4.740 -0.002 0.000 0.184 77 N C 1.220 176.462 175.510 -0.447 0.000 1.018 77 N CA 1.163 53.964 53.050 -0.415 0.000 0.858 77 N CB -0.447 37.978 38.487 -0.103 0.000 0.989 77 N HN 0.327 nan 8.380 nan 0.000 0.426 78 D N 0.583 120.812 120.400 -0.285 0.000 2.178 78 D HA -0.050 4.589 4.640 -0.002 0.000 0.201 78 D C 1.724 177.910 176.300 -0.189 0.000 0.980 78 D CA 0.921 54.796 54.000 -0.208 0.000 0.842 78 D CB -0.175 40.483 40.800 -0.237 0.000 0.948 78 D HN 0.242 nan 8.370 nan 0.000 0.472 79 A N 0.230 122.895 122.820 -0.259 0.000 1.897 79 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 79 A C 1.923 179.440 177.584 -0.112 0.000 1.181 79 A CA 0.728 52.686 52.037 -0.132 0.000 0.620 79 A CB -0.790 18.152 19.000 -0.098 0.000 0.821 79 A HN 0.081 nan 8.150 nan 0.000 0.443 80 F N 0.023 119.811 119.950 -0.271 0.000 2.134 80 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 80 F C 2.538 178.207 175.800 -0.219 0.000 1.097 80 F CA 1.577 59.363 58.000 -0.357 0.000 1.264 80 F CB -1.037 37.465 39.000 -0.831 0.000 1.001 80 F HN 0.278 nan 8.300 nan 0.000 0.479 81 Q N -0.352 119.386 119.800 -0.103 0.000 2.096 81 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 81 Q C 2.172 178.246 176.000 0.124 0.000 0.982 81 Q CA 1.928 57.825 55.803 0.156 0.000 0.850 81 Q CB -0.941 27.882 28.738 0.143 0.000 0.901 81 Q HN 0.545 nan 8.270 nan 0.000 0.422 82 Y N -0.526 119.775 120.300 0.001 0.000 2.128 82 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 82 Y C 1.882 177.798 175.900 0.026 0.000 1.154 82 Y CA 1.860 59.964 58.100 0.006 0.000 1.149 82 Y CB -0.427 38.023 38.460 -0.016 0.000 0.976 82 Y HN 0.000 nan 8.280 nan 0.000 0.505 83 V N 0.369 120.266 119.914 -0.028 0.000 2.332 83 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 83 V C 2.377 178.400 176.094 -0.120 0.000 1.055 83 V CA 1.821 64.059 62.300 -0.102 0.000 1.038 83 V CB -0.952 30.934 31.823 0.105 0.000 0.651 83 V HN 0.511 nan 8.190 nan 0.000 0.450 84 L N 0.375 121.593 121.223 -0.008 0.000 2.005 84 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 84 L C 2.151 178.986 176.870 -0.058 0.000 1.072 84 L CA 2.112 56.961 54.840 0.015 0.000 0.744 84 L CB -0.967 41.168 42.059 0.127 0.000 0.895 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 D N -0.573 119.780 120.400 -0.078 0.000 2.116 85 D HA -0.193 4.446 4.640 -0.002 0.000 0.193 85 D C 2.278 178.473 176.300 -0.175 0.000 0.998 85 D CA 1.842 55.781 54.000 -0.101 0.000 0.836 85 D CB -0.286 40.469 40.800 -0.075 0.000 0.951 85 D HN 0.561 nan 8.370 nan 0.000 0.449 86 S N -1.337 114.146 115.700 -0.361 0.000 2.593 86 S HA 0.271 4.740 4.470 -0.002 0.000 0.217 86 S C 1.631 176.105 174.600 -0.211 0.000 0.966 86 S CA 0.721 58.707 58.200 -0.357 0.000 0.914 86 S CB 0.481 63.240 63.200 -0.735 0.000 0.776 86 S HN 0.363 nan 8.310 nan 0.000 0.523 87 G N -0.195 108.506 108.800 -0.165 0.000 2.136 87 G HA2 0.261 4.220 3.960 -0.002 0.000 0.242 87 G HA3 0.261 4.220 3.960 -0.002 0.000 0.242 87 G C 0.759 175.610 174.900 -0.082 0.000 0.989 87 G CA -0.044 45.000 45.100 -0.093 0.000 0.682 87 G HN 1.851 nan 8.290 nan 0.000 0.522 88 G N -1.257 107.475 108.800 -0.114 0.000 2.293 88 G HA2 0.424 4.383 3.960 -0.002 0.000 0.282 88 G HA3 0.424 4.383 3.960 -0.002 0.000 0.282 88 G C -0.996 173.879 174.900 -0.042 0.000 1.299 88 G CA -0.130 44.931 45.100 -0.065 0.000 1.018 88 G HN 1.487 nan 8.290 nan 0.000 0.478 89 I N -0.698 119.866 120.570 -0.011 0.000 2.769 89 I HA 0.608 4.777 4.170 -0.002 0.000 0.298 89 I C 0.277 176.395 176.117 0.002 0.000 1.128 89 I CA -0.886 60.427 61.300 0.023 0.000 1.031 89 I CB 1.715 39.728 38.000 0.022 0.000 1.235 89 I HN 0.867 nan 8.210 nan 0.000 0.423 90 c N 3.151 121.766 118.600 0.026 0.000 2.480 90 c HA 0.479 5.048 4.570 -0.002 0.000 0.358 90 c C 0.759 174.857 174.090 0.013 0.000 1.309 90 c CA -0.414 55.941 56.329 0.043 0.000 2.465 90 c CB 0.903 43.492 42.510 0.132 0.000 2.379 90 c HN 0.807 nan 8.230 nan 0.000 0.642 91 S N 0.631 116.347 115.700 0.028 0.000 2.592 91 S HA 0.131 4.600 4.470 -0.002 0.000 0.271 91 S C 0.754 175.377 174.600 0.039 0.000 1.326 91 S CA -0.048 58.161 58.200 0.016 0.000 1.024 91 S CB 0.772 63.985 63.200 0.022 0.000 0.921 91 S HN 0.782 nan 8.310 nan 0.000 0.527 92 E N 1.282 121.492 120.200 0.017 0.000 2.097 92 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 92 E C 1.137 177.778 176.600 0.068 0.000 1.000 92 E CA 2.147 58.567 56.400 0.033 0.000 0.804 92 E CB -0.356 29.355 29.700 0.018 0.000 0.740 92 E HN 0.763 nan 8.360 nan 0.000 0.454 93 D N -0.450 119.983 120.400 0.055 0.000 2.117 93 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 93 D C 1.759 178.094 176.300 0.058 0.000 0.987 93 D CA 1.539 55.570 54.000 0.053 0.000 0.829 93 D CB -0.450 40.374 40.800 0.040 0.000 0.961 93 D HN 0.334 nan 8.370 nan 0.000 0.460 94 A N -0.732 122.128 122.820 0.067 0.000 1.930 94 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 94 A C 0.982 178.625 177.584 0.097 0.000 1.175 94 A CA 0.863 52.940 52.037 0.067 0.000 0.627 94 A CB -0.336 18.708 19.000 0.074 0.000 0.815 94 A HN 0.390 nan 8.150 nan 0.000 0.443 95 Y N 0.308 120.608 120.300 0.000 0.000 2.592 95 Y HA 0.330 4.879 4.550 -0.001 0.000 0.354 95 Y C -2.883 173.020 175.900 0.004 0.000 1.063 95 Y CA -3.007 55.092 58.100 -0.002 0.000 1.205 95 Y CB 1.344 39.801 38.460 -0.006 0.000 1.106 95 Y HN 0.171 nan 8.280 nan 0.000 0.649 96 P HA 0.020 nan 4.420 nan 0.000 0.276 96 P C -1.383 176.040 177.300 0.205 0.000 1.261 96 P CA -0.037 63.169 63.100 0.177 0.000 0.800 96 P CB 0.897 32.663 31.700 0.109 0.000 1.066 97 Y N 0.713 121.045 120.300 0.053 0.000 2.327 97 Y HA 0.291 4.840 4.550 -0.001 0.000 0.336 97 Y C 0.548 176.481 175.900 0.055 0.000 1.035 97 Y CA 0.058 58.180 58.100 0.038 0.000 1.165 97 Y CB 0.215 38.708 38.460 0.056 0.000 1.181 97 Y HN 0.159 nan 8.280 nan 0.000 0.494 98 L N 5.554 126.452 121.223 -0.542 0.000 2.701 98 L HA 0.327 4.666 4.340 -0.002 0.000 0.238 98 L C 1.271 177.790 176.870 -0.586 0.000 1.106 98 L CA 0.279 54.868 54.840 -0.417 0.000 0.898 98 L CB -0.015 41.929 42.059 -0.192 0.000 1.188 98 L HN 0.901 nan 8.230 nan 0.000 0.508 99 A N 0.863 123.003 122.820 -1.132 0.000 2.872 99 A HA -0.181 4.138 4.320 -0.002 0.000 0.273 99 A C 0.244 177.696 177.584 -0.220 0.000 1.442 99 A CA 0.958 52.632 52.037 -0.606 0.000 0.801 99 A CB -1.454 17.368 19.000 -0.298 0.000 1.031 99 A HN 0.388 nan 8.150 nan 0.000 0.582 100 R N -0.465 119.920 120.500 -0.191 0.000 2.739 100 R HA 0.460 4.799 4.340 -0.002 0.000 0.271 100 R C -1.498 174.774 176.300 -0.047 0.000 1.010 100 R CA -0.911 55.138 56.100 -0.085 0.000 0.897 100 R CB 0.762 31.014 30.300 -0.080 0.000 1.236 100 R HN 0.334 nan 8.270 nan 0.000 0.466 101 D N 2.207 122.599 120.400 -0.014 0.000 2.304 101 D HA 0.252 4.891 4.640 -0.002 0.000 0.250 101 D C 0.346 176.647 176.300 0.001 0.000 1.107 101 D CA 0.328 54.331 54.000 0.005 0.000 0.885 101 D CB 1.182 41.990 40.800 0.014 0.000 1.192 101 D HN 0.438 nan 8.370 nan 0.000 0.436 102 E N -0.279 119.929 120.200 0.013 0.000 2.447 102 E HA 0.275 4.624 4.350 -0.002 0.000 0.279 102 E C -0.941 175.677 176.600 0.031 0.000 1.053 102 E CA -1.067 55.343 56.400 0.017 0.000 0.840 102 E CB 1.197 30.908 29.700 0.019 0.000 1.409 102 E HN 0.345 nan 8.360 nan 0.000 0.461 103 E N 0.464 120.682 120.200 0.029 0.000 2.373 103 E HA 0.216 4.565 4.350 -0.002 0.000 0.263 103 E C -0.419 176.224 176.600 0.071 0.000 1.073 103 E CA -0.811 55.611 56.400 0.037 0.000 0.894 103 E CB 1.218 30.932 29.700 0.023 0.000 1.008 103 E HN 0.547 nan 8.360 nan 0.000 0.420 104 c N 2.960 121.607 118.600 0.079 0.000 2.648 104 c HA 0.176 4.745 4.570 -0.002 0.000 0.419 104 c C 0.746 174.917 174.090 0.135 0.000 1.352 104 c CA -0.313 56.096 56.329 0.135 0.000 1.816 104 c CB -0.934 41.633 42.510 0.095 0.000 2.598 104 c HN 0.798 nan 8.230 nan 0.000 0.598 105 R N 4.369 124.990 120.500 0.201 0.000 2.662 105 R HA 0.223 4.562 4.340 -0.002 0.000 0.396 105 R C 1.273 177.646 176.300 0.122 0.000 1.096 105 R CA 0.292 56.417 56.100 0.042 0.000 1.081 105 R CB -0.015 30.169 30.300 -0.193 0.000 1.382 105 R HN 0.760 nan 8.270 nan 0.000 0.580 106 A N 0.805 123.802 122.820 0.294 0.000 2.216 106 A HA -0.166 4.153 4.320 -0.002 0.000 0.214 106 A C 1.951 179.631 177.584 0.159 0.000 1.160 106 A CA 0.986 53.210 52.037 0.311 0.000 0.725 106 A CB -0.075 19.100 19.000 0.292 0.000 0.784 106 A HN 0.152 nan 8.150 nan 0.000 0.472 107 Q N 0.467 120.326 119.800 0.098 0.000 2.297 107 Q HA -0.086 4.253 4.340 -0.002 0.000 0.204 107 Q C 2.079 178.096 176.000 0.029 0.000 0.962 107 Q CA 1.551 57.386 55.803 0.054 0.000 0.879 107 Q CB -0.437 28.322 28.738 0.036 0.000 0.947 107 Q HN 0.767 nan 8.270 nan 0.000 0.462 108 S N -1.914 113.790 115.700 0.008 0.000 2.607 108 S HA 0.045 4.514 4.470 -0.002 0.000 0.224 108 S C 0.696 175.286 174.600 -0.017 0.000 0.969 108 S CA 0.041 58.218 58.200 -0.039 0.000 0.927 108 S CB -0.808 62.311 63.200 -0.135 0.000 0.772 108 S HN 0.413 nan 8.310 nan 0.000 0.533 109 c N -0.779 117.842 118.600 0.036 0.000 3.241 109 c HA 0.790 5.359 4.570 -0.002 0.000 0.312 109 c C -0.705 173.418 174.090 0.056 0.000 1.350 109 c CA -1.282 55.077 56.329 0.051 0.000 1.415 109 c CB 0.754 43.320 42.510 0.094 0.000 1.770 109 c HN 0.352 nan 8.230 nan 0.000 0.466 110 E N 1.399 121.624 120.200 0.041 0.000 2.316 110 E HA 0.318 4.667 4.350 -0.002 0.000 0.275 110 E C -0.309 176.308 176.600 0.029 0.000 1.029 110 E CA 0.116 56.533 56.400 0.029 0.000 0.871 110 E CB 0.602 30.313 29.700 0.019 0.000 1.022 110 E HN 0.462 nan 8.360 nan 0.000 0.418 111 K N 4.211 124.622 120.400 0.018 0.000 2.378 111 K HA 0.060 4.379 4.320 -0.002 0.000 0.288 111 K C 0.573 177.162 176.600 -0.018 0.000 1.057 111 K CA 0.094 56.383 56.287 0.002 0.000 0.971 111 K CB 0.799 33.294 32.500 -0.008 0.000 0.975 111 K HN 0.503 nan 8.250 nan 0.000 0.475 112 V N 0.540 120.431 119.914 -0.039 0.000 3.431 112 V HA 0.162 4.281 4.120 -0.002 0.000 0.253 112 V C 0.629 176.631 176.094 -0.153 0.000 1.184 112 V CA 0.063 62.321 62.300 -0.070 0.000 1.104 112 V CB 0.611 32.396 31.823 -0.063 0.000 0.799 112 V HN 0.204 nan 8.190 nan 0.000 0.462 113 V N 1.457 121.273 119.914 -0.163 0.000 2.656 113 V HA 0.579 4.698 4.120 -0.002 0.000 0.307 113 V C -0.569 175.469 176.094 -0.094 0.000 1.051 113 V CA -0.728 61.437 62.300 -0.226 0.000 0.893 113 V CB 1.967 33.600 31.823 -0.317 0.000 0.999 113 V HN 0.453 nan 8.190 nan 0.000 0.426 114 K N 4.702 125.069 120.400 -0.054 0.000 2.443 114 K HA 0.775 5.094 4.320 -0.002 0.000 0.251 114 K C -1.097 175.506 176.600 0.005 0.000 0.972 114 K CA -0.791 55.485 56.287 -0.019 0.000 0.833 114 K CB 3.103 35.595 32.500 -0.014 0.000 1.317 114 K HN 0.735 nan 8.250 nan 0.000 0.441 115 I N -1.380 119.197 120.570 0.011 0.000 2.892 115 I HA 0.318 4.487 4.170 -0.002 0.000 0.306 115 I C 0.192 176.315 176.117 0.011 0.000 1.078 115 I CA -1.030 60.280 61.300 0.016 0.000 1.032 115 I CB 1.489 39.504 38.000 0.024 0.000 1.229 115 I HN 0.534 nan 8.210 nan 0.000 0.435 116 L N 2.528 123.751 121.223 0.000 0.000 2.307 116 L HA 0.482 4.821 4.340 -0.002 0.000 0.211 116 L C 1.110 177.961 176.870 -0.031 0.000 1.099 116 L CA 0.872 55.703 54.840 -0.014 0.000 0.816 116 L CB -0.240 41.808 42.059 -0.019 0.000 0.952 116 L HN 1.007 nan 8.230 nan 0.000 0.455 117 G N -0.323 108.458 108.800 -0.032 0.000 2.348 117 G HA2 0.365 4.324 3.960 -0.002 0.000 0.296 117 G HA3 0.365 4.324 3.960 -0.002 0.000 0.296 117 G C -1.974 172.898 174.900 -0.047 0.000 1.258 117 G CA -0.382 44.670 45.100 -0.079 0.000 0.868 117 G HN -0.027 nan 8.290 nan 0.000 0.488 118 F N -1.208 118.603 119.950 -0.230 0.000 2.654 118 F HA 0.880 5.407 4.527 -0.001 0.000 0.308 118 F C -0.904 174.654 175.800 -0.403 0.000 1.108 118 F CA -1.309 56.448 58.000 -0.405 0.000 0.957 118 F CB 1.847 40.577 39.000 -0.450 0.000 1.309 118 F HN 0.453 nan 8.300 nan 0.000 0.446 119 K N 1.572 121.643 120.400 -0.548 0.000 2.371 119 K HA 0.372 4.691 4.320 -0.002 0.000 0.251 119 K C -1.645 174.634 176.600 -0.534 0.000 0.934 119 K CA -1.090 54.829 56.287 -0.613 0.000 0.798 119 K CB 2.210 34.232 32.500 -0.798 0.000 1.204 119 K HN 0.571 nan 8.250 nan 0.000 0.427 120 D N 1.413 121.685 120.400 -0.213 0.000 2.302 120 D HA 0.122 4.761 4.640 -0.002 0.000 0.248 120 D C -0.189 176.112 176.300 0.001 0.000 1.094 120 D CA -0.334 53.629 54.000 -0.063 0.000 0.897 120 D CB 1.346 42.146 40.800 0.000 0.000 1.200 120 D HN 0.031 nan 8.370 nan 0.000 0.429 121 V N 3.787 123.768 119.914 0.113 0.000 2.614 121 V HA 0.152 4.271 4.120 -0.002 0.000 0.291 121 V C -1.895 174.254 176.094 0.092 0.000 1.049 121 V CA -1.317 61.090 62.300 0.177 0.000 1.038 121 V CB 0.725 32.649 31.823 0.169 0.000 0.980 121 V HN 0.452 nan 8.190 nan 0.000 0.481 122 P HA 0.075 nan 4.420 nan 0.000 0.264 122 P C -0.140 177.190 177.300 0.049 0.000 1.183 122 P CA 0.076 63.210 63.100 0.058 0.000 0.763 122 P CB 0.330 32.065 31.700 0.059 0.000 0.807 123 R N 3.611 124.133 120.500 0.038 0.000 2.641 123 R HA 0.122 4.461 4.340 -0.002 0.000 0.269 123 R C 0.893 177.215 176.300 0.037 0.000 1.074 123 R CA -0.300 55.819 56.100 0.033 0.000 1.133 123 R CB -0.003 30.313 30.300 0.028 0.000 1.029 123 R HN 0.691 nan 8.270 nan 0.000 0.488 124 R N -0.668 119.854 120.500 0.038 0.000 3.322 124 R HA -0.202 4.137 4.340 -0.002 0.000 0.253 124 R C -1.106 175.230 176.300 0.061 0.000 0.987 124 R CA 1.102 57.232 56.100 0.049 0.000 0.666 124 R CB -2.003 28.324 30.300 0.045 0.000 1.072 124 R HN 0.472 nan 8.270 nan 0.000 0.447 125 S N -0.665 115.075 115.700 0.068 0.000 2.750 125 S HA 0.273 4.742 4.470 -0.002 0.000 0.276 125 S C 0.636 175.305 174.600 0.115 0.000 1.165 125 S CA -0.663 57.587 58.200 0.084 0.000 1.047 125 S CB 1.781 65.021 63.200 0.067 0.000 1.056 125 S HN 0.410 nan 8.310 nan 0.000 0.481 126 E N 3.051 123.353 120.200 0.171 0.000 2.110 126 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 126 E C 2.205 178.933 176.600 0.213 0.000 0.988 126 E CA 1.389 57.962 56.400 0.288 0.000 0.804 126 E CB -0.096 29.774 29.700 0.284 0.000 0.745 126 E HN 0.784 nan 8.360 nan 0.000 0.458 127 A N 1.452 124.341 122.820 0.116 0.000 1.902 127 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 127 A C 2.393 180.024 177.584 0.079 0.000 1.181 127 A CA 1.684 53.763 52.037 0.070 0.000 0.623 127 A CB -0.647 18.383 19.000 0.049 0.000 0.818 127 A HN 0.300 nan 8.150 nan 0.000 0.443 128 A N -1.114 121.755 122.820 0.082 0.000 1.933 128 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 128 A C 2.163 179.794 177.584 0.079 0.000 1.175 128 A CA 2.195 54.278 52.037 0.077 0.000 0.628 128 A CB -0.462 18.582 19.000 0.073 0.000 0.814 128 A HN 0.565 nan 8.150 nan 0.000 0.444 129 M N 0.054 119.698 119.600 0.073 0.000 2.132 129 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 129 M C 1.783 178.167 176.300 0.140 0.000 1.065 129 M CA 1.821 57.130 55.300 0.017 0.000 1.122 129 M CB -0.432 32.028 32.600 -0.234 0.000 1.365 129 M HN 0.352 nan 8.290 nan 0.000 0.411 130 K N -0.247 120.277 120.400 0.208 0.000 2.032 130 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 130 K C 2.024 178.753 176.600 0.216 0.000 1.048 130 K CA 1.526 57.914 56.287 0.168 0.000 0.927 130 K CB -0.523 31.882 32.500 -0.159 0.000 0.712 130 K HN 0.467 nan 8.250 nan 0.000 0.441 131 A N 1.506 124.401 122.820 0.124 0.000 1.902 131 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 131 A C 2.374 179.993 177.584 0.058 0.000 1.181 131 A CA 1.942 54.036 52.037 0.095 0.000 0.623 131 A CB -0.724 18.316 19.000 0.067 0.000 0.818 131 A HN 0.354 nan 8.150 nan 0.000 0.443 132 A N -0.378 122.451 122.820 0.015 0.000 1.902 132 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 132 A C 2.140 179.678 177.584 -0.076 0.000 1.181 132 A CA 1.457 53.397 52.037 -0.163 0.000 0.623 132 A CB -0.590 18.299 19.000 -0.186 0.000 0.818 132 A HN 0.465 nan 8.150 nan 0.000 0.443 133 L N -0.713 120.588 121.223 0.131 0.000 2.201 133 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 133 L C 2.985 180.092 176.870 0.395 0.000 1.105 133 L CA 0.737 55.759 54.840 0.304 0.000 0.775 133 L CB -0.442 41.888 42.059 0.452 0.000 0.913 133 L HN 0.443 nan 8.230 nan 0.000 0.440 134 A N 0.092 123.079 122.820 0.278 0.000 2.024 134 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 134 A C 2.315 180.075 177.584 0.294 0.000 1.164 134 A CA 1.698 53.859 52.037 0.208 0.000 0.643 134 A CB -0.217 18.870 19.000 0.145 0.000 0.806 134 A HN 0.377 nan 8.150 nan 0.000 0.451 135 K N -0.931 119.600 120.400 0.218 0.000 2.141 135 K HA 0.106 4.425 4.320 -0.002 0.000 0.202 135 K C 0.499 177.156 176.600 0.096 0.000 1.045 135 K CA 0.983 57.354 56.287 0.141 0.000 0.971 135 K CB 0.112 32.562 32.500 -0.083 0.000 0.795 135 K HN 0.604 nan 8.250 nan 0.000 0.459 136 S N -0.669 114.987 115.700 -0.073 0.000 2.636 136 S HA 0.340 4.809 4.470 -0.002 0.000 0.266 136 S C -3.154 171.214 174.600 -0.387 0.000 1.147 136 S CA -1.548 56.300 58.200 -0.585 0.000 0.815 136 S CB 1.542 64.430 63.200 -0.520 0.000 1.119 136 S HN -0.261 nan 8.310 nan 0.000 0.470 137 P HA 0.398 nan 4.420 nan 0.000 0.268 137 P C -1.093 176.179 177.300 -0.047 0.000 1.208 137 P CA -0.328 62.682 63.100 -0.150 0.000 0.777 137 P CB 0.423 32.038 31.700 -0.142 0.000 0.875 138 V N 1.964 121.901 119.914 0.039 0.000 2.588 138 V HA 0.239 4.358 4.120 -0.002 0.000 0.304 138 V C 0.034 176.180 176.094 0.086 0.000 1.042 138 V CA -0.468 61.885 62.300 0.087 0.000 0.877 138 V CB 2.009 33.870 31.823 0.064 0.000 0.996 138 V HN 0.418 nan 8.190 nan 0.000 0.425 139 S N 5.587 121.376 115.700 0.148 0.000 2.528 139 S HA 0.627 5.096 4.470 -0.002 0.000 0.277 139 S C -0.193 174.434 174.600 0.045 0.000 1.297 139 S CA -0.225 58.034 58.200 0.097 0.000 1.052 139 S CB 0.148 63.454 63.200 0.177 0.000 0.917 139 S HN 0.630 nan 8.310 nan 0.000 0.492 140 I N -0.141 120.412 120.570 -0.027 0.000 2.828 140 I HA 0.946 5.115 4.170 -0.002 0.000 0.302 140 I C -0.512 175.561 176.117 -0.074 0.000 1.101 140 I CA -1.412 59.858 61.300 -0.051 0.000 1.031 140 I CB 2.028 39.975 38.000 -0.087 0.000 1.231 140 I HN 0.535 nan 8.210 nan 0.000 0.427 141 A N 5.943 128.730 122.820 -0.055 0.000 2.324 141 A HA 0.940 5.259 4.320 -0.002 0.000 0.330 141 A C -0.462 177.100 177.584 -0.037 0.000 1.165 141 A CA -0.671 51.332 52.037 -0.056 0.000 0.813 141 A CB 0.950 19.928 19.000 -0.036 0.000 1.197 141 A HN 0.887 nan 8.150 nan 0.000 0.484 142 I N -1.715 118.835 120.570 -0.034 0.000 3.095 142 I HA 0.582 4.751 4.170 -0.002 0.000 0.310 142 I C -0.401 175.703 176.117 -0.021 0.000 1.196 142 I CA -0.891 60.404 61.300 -0.007 0.000 0.985 142 I CB 2.034 40.043 38.000 0.016 0.000 1.250 142 I HN 0.662 nan 8.210 nan 0.000 0.446 143 E N 2.039 122.235 120.200 -0.006 0.000 2.223 143 E HA 0.535 4.884 4.350 -0.002 0.000 0.282 143 E C -0.075 176.416 176.600 -0.182 0.000 1.046 143 E CA -0.244 56.133 56.400 -0.039 0.000 0.857 143 E CB 1.264 30.976 29.700 0.020 0.000 1.055 143 E HN 0.802 nan 8.360 nan 0.000 0.409 144 A N 4.513 127.128 122.820 -0.342 0.000 2.610 144 A HA 0.074 4.393 4.320 -0.002 0.000 0.291 144 A C 0.421 177.733 177.584 -0.453 0.000 1.116 144 A CA -0.259 51.232 52.037 -0.911 0.000 0.963 144 A CB 0.258 18.626 19.000 -1.054 0.000 1.220 144 A HN 0.717 nan 8.150 nan 0.000 0.530 145 D N -0.595 119.703 120.400 -0.169 0.000 2.367 145 D HA -0.003 4.636 4.640 -0.002 0.000 0.207 145 D C 0.466 176.783 176.300 0.029 0.000 1.034 145 D CA 0.155 54.107 54.000 -0.080 0.000 0.861 145 D CB -0.235 40.526 40.800 -0.064 0.000 0.943 145 D HN 0.501 nan 8.370 nan 0.000 0.515 146 Q N 0.040 119.919 119.800 0.131 0.000 2.394 146 Q HA 0.229 4.568 4.340 -0.002 0.000 0.248 146 Q C 1.350 177.512 176.000 0.269 0.000 0.992 146 Q CA -0.173 55.756 55.803 0.209 0.000 0.888 146 Q CB 1.426 30.328 28.738 0.272 0.000 1.257 146 Q HN 0.043 nan 8.270 nan 0.000 0.462 147 M N 1.744 121.493 119.600 0.249 0.000 2.108 147 M HA -0.159 4.321 4.480 -0.002 0.000 0.261 147 M C -0.851 175.695 176.300 0.409 0.000 1.066 147 M CA 1.872 57.354 55.300 0.303 0.000 1.107 147 M CB -1.060 31.719 32.600 0.299 0.000 1.356 147 M HN 0.494 nan 8.290 nan 0.000 0.406 148 P HA -0.132 nan 4.420 nan 0.000 0.220 148 P C 1.222 178.860 177.300 0.565 0.000 1.148 148 P CA 1.263 64.674 63.100 0.518 0.000 0.803 148 P CB -0.173 31.846 31.700 0.531 0.000 0.782 149 F N 0.048 120.243 119.950 0.409 0.000 2.149 149 F HA -0.099 4.427 4.527 -0.002 0.000 0.294 149 F C 2.666 178.723 175.800 0.428 0.000 1.095 149 F CA 1.079 59.250 58.000 0.285 0.000 1.276 149 F CB -0.268 38.875 39.000 0.238 0.000 1.023 149 F HN -0.177 nan 8.300 nan 0.000 0.480 150 Q N -0.435 119.619 119.800 0.423 0.000 2.112 150 Q HA -0.247 4.092 4.340 -0.002 0.000 0.206 150 Q C 1.017 176.962 176.000 -0.092 0.000 0.987 150 Q CA 1.991 57.765 55.803 -0.048 0.000 0.858 150 Q CB -0.183 28.236 28.738 -0.531 0.000 0.905 150 Q HN 0.449 nan 8.270 nan 0.000 0.420 151 F N -1.152 119.031 119.950 0.388 0.000 2.654 151 F HA 0.180 4.706 4.527 -0.002 0.000 0.303 151 F C -0.206 175.660 175.800 0.111 0.000 1.099 151 F CA -0.922 57.215 58.000 0.229 0.000 1.270 151 F CB -0.154 38.928 39.000 0.138 0.000 1.024 151 F HN 0.034 nan 8.300 nan 0.000 0.548 152 Y N 0.916 121.255 120.300 0.065 0.000 2.895 152 Y HA -0.118 4.431 4.550 -0.002 0.000 0.334 152 Y C 1.571 177.231 175.900 -0.400 0.000 1.261 152 Y CA 0.371 58.328 58.100 -0.238 0.000 1.560 152 Y CB 0.245 38.355 38.460 -0.584 0.000 1.253 152 Y HN 0.200 nan 8.280 nan 0.000 0.582 153 H N 3.620 122.080 119.070 -1.015 0.000 2.336 153 H HA 0.275 4.830 4.556 -0.002 0.000 0.307 153 H C -0.434 174.210 175.328 -1.141 0.000 1.056 153 H CA 1.138 56.675 56.048 -0.851 0.000 1.471 153 H CB 0.470 29.982 29.762 -0.417 0.000 1.502 153 H HN 0.790 nan 8.280 nan 0.000 0.630 154 E N -1.418 118.056 120.200 -1.211 0.000 2.442 154 E HA 0.483 4.832 4.350 -0.002 0.000 0.278 154 E C -0.565 175.812 176.600 -0.371 0.000 1.082 154 E CA -0.938 54.974 56.400 -0.813 0.000 0.861 154 E CB 1.765 31.042 29.700 -0.705 0.000 1.462 154 E HN 0.581 nan 8.360 nan 0.000 0.458 155 G N -0.716 107.996 108.800 -0.148 0.000 2.712 155 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.683 155 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.683 155 G C -0.758 174.245 174.900 0.171 0.000 1.320 155 G CA -0.536 44.550 45.100 -0.023 0.000 0.847 155 G HN 0.721 nan 8.290 nan 0.000 0.553 156 V N 0.967 120.969 119.914 0.147 0.000 2.470 156 V HA 0.380 4.499 4.120 -0.002 0.000 0.276 156 V C 0.653 176.916 176.094 0.282 0.000 1.040 156 V CA 0.081 62.517 62.300 0.226 0.000 1.008 156 V CB 0.938 32.883 31.823 0.203 0.000 0.990 156 V HN 0.782 nan 8.190 nan 0.000 0.477 157 F N 6.609 126.635 119.950 0.127 0.000 2.464 157 F HA 0.304 4.830 4.527 -0.001 0.000 0.353 157 F C 0.834 176.681 175.800 0.079 0.000 1.191 157 F CA -1.173 56.864 58.000 0.062 0.000 1.147 157 F CB 0.384 39.258 39.000 -0.209 0.000 1.294 157 F HN 0.700 nan 8.300 nan 0.000 0.583 158 D N 3.717 123.987 120.400 -0.216 0.000 2.538 158 D HA 0.224 4.863 4.640 -0.002 0.000 0.231 158 D C 0.465 176.597 176.300 -0.280 0.000 1.229 158 D CA -0.252 53.651 54.000 -0.163 0.000 0.828 158 D CB -0.359 40.428 40.800 -0.022 0.000 1.035 158 D HN 0.411 nan 8.370 nan 0.000 0.495 159 A N 0.275 122.712 122.820 -0.638 0.000 2.507 159 A HA 0.298 4.617 4.320 -0.002 0.000 0.235 159 A C 0.664 178.116 177.584 -0.221 0.000 1.070 159 A CA -0.141 51.622 52.037 -0.458 0.000 0.768 159 A CB 0.189 18.787 19.000 -0.670 0.000 1.011 159 A HN 0.209 nan 8.150 nan 0.000 0.502 160 S N 0.349 116.001 115.700 -0.079 0.000 2.466 160 S HA 0.236 4.705 4.470 -0.002 0.000 0.286 160 S C -0.185 174.443 174.600 0.046 0.000 1.221 160 S CA -0.266 57.932 58.200 -0.002 0.000 1.091 160 S CB -0.921 62.291 63.200 0.020 0.000 0.956 160 S HN 0.843 nan 8.310 nan 0.000 0.501 161 c N 5.110 123.756 118.600 0.076 0.000 2.456 161 c HA 0.833 5.402 4.570 -0.002 0.000 0.325 161 c C 1.127 175.292 174.090 0.125 0.000 1.217 161 c CA -0.325 56.093 56.329 0.149 0.000 1.687 161 c CB 0.369 43.011 42.510 0.220 0.000 2.270 161 c HN 1.043 nan 8.230 nan 0.000 0.499 162 G N 2.055 110.930 108.800 0.126 0.000 2.621 162 G HA2 0.457 4.416 3.960 -0.002 0.000 0.271 162 G HA3 0.457 4.416 3.960 -0.002 0.000 0.271 162 G C 0.603 175.554 174.900 0.085 0.000 1.236 162 G CA 0.554 45.709 45.100 0.090 0.000 0.958 162 G HN 0.987 nan 8.290 nan 0.000 0.512 163 T N -2.753 111.837 114.554 0.061 0.000 3.337 163 T HA 0.166 4.515 4.350 -0.002 0.000 0.299 163 T C -0.153 174.567 174.700 0.034 0.000 0.998 163 T CA -0.300 61.830 62.100 0.051 0.000 0.948 163 T CB 0.504 69.401 68.868 0.049 0.000 1.170 163 T HN 0.322 nan 8.240 nan 0.000 0.508 164 D N 2.631 123.049 120.400 0.030 0.000 2.435 164 D HA 0.193 4.832 4.640 -0.002 0.000 0.230 164 D C 0.154 176.460 176.300 0.010 0.000 1.215 164 D CA -0.557 53.453 54.000 0.017 0.000 0.947 164 D CB -0.018 40.791 40.800 0.016 0.000 1.048 164 D HN 0.468 nan 8.370 nan 0.000 0.512 165 L N 3.725 124.953 121.223 0.007 0.000 2.534 165 L HA 0.100 4.439 4.340 -0.002 0.000 0.271 165 L C 0.849 177.720 176.870 0.002 0.000 1.178 165 L CA 0.108 54.949 54.840 0.002 0.000 0.907 165 L CB 0.389 42.446 42.059 -0.002 0.000 1.164 165 L HN 0.417 nan 8.230 nan 0.000 0.482 166 D N -0.669 119.737 120.400 0.009 0.000 2.497 166 D HA 0.085 4.724 4.640 -0.002 0.000 0.256 166 D C -0.009 176.348 176.300 0.095 0.000 1.273 166 D CA -0.204 53.812 54.000 0.027 0.000 0.812 166 D CB 0.211 41.013 40.800 0.003 0.000 1.190 166 D HN 0.437 nan 8.370 nan 0.000 0.524 167 H N -0.337 118.692 119.070 -0.067 0.000 2.894 167 H HA 0.682 5.236 4.556 -0.002 0.000 0.367 167 H C -0.900 174.376 175.328 -0.088 0.000 1.144 167 H CA -0.594 55.407 56.048 -0.079 0.000 1.180 167 H CB 2.205 31.870 29.762 -0.162 0.000 1.758 167 H HN 0.059 nan 8.280 nan 0.000 0.541 168 G N 2.962 111.498 108.800 -0.439 0.000 2.478 168 G HA2 0.575 4.534 3.960 -0.002 0.000 0.317 168 G HA3 0.575 4.534 3.960 -0.002 0.000 0.317 168 G C -0.756 173.804 174.900 -0.566 0.000 1.259 168 G CA -0.022 44.865 45.100 -0.356 0.000 0.933 168 G HN 0.703 nan 8.290 nan 0.000 0.478 169 V N 0.365 120.037 119.914 -0.404 0.000 3.149 169 V HA 0.888 5.007 4.120 -0.002 0.000 0.310 169 V C -1.255 174.731 176.094 -0.180 0.000 1.353 169 V CA -1.258 60.826 62.300 -0.361 0.000 1.040 169 V CB 1.536 33.122 31.823 -0.395 0.000 1.136 169 V HN 0.744 nan 8.190 nan 0.000 0.477 170 L N 0.371 121.516 121.223 -0.129 0.000 2.436 170 L HA 0.687 5.026 4.340 -0.002 0.000 0.268 170 L C -1.129 175.746 176.870 0.008 0.000 0.974 170 L CA -0.345 54.469 54.840 -0.043 0.000 0.826 170 L CB 1.736 43.779 42.059 -0.028 0.000 1.291 170 L HN 0.724 nan 8.230 nan 0.000 0.406 171 L N 5.313 126.559 121.223 0.039 0.000 2.289 171 L HA 0.458 4.797 4.340 -0.002 0.000 0.285 171 L C 0.777 177.753 176.870 0.176 0.000 1.049 171 L CA -0.629 54.276 54.840 0.107 0.000 0.804 171 L CB 1.626 43.731 42.059 0.076 0.000 1.195 171 L HN 0.629 nan 8.230 nan 0.000 0.428 172 V N -1.030 119.026 119.914 0.238 0.000 3.380 172 V HA 0.716 4.835 4.120 -0.002 0.000 0.307 172 V C 0.461 176.761 176.094 0.343 0.000 1.434 172 V CA 0.458 62.949 62.300 0.320 0.000 1.075 172 V CB -0.024 31.973 31.823 0.290 0.000 0.954 172 V HN 0.935 nan 8.190 nan 0.000 0.444 173 G N 0.122 109.105 108.800 0.306 0.000 2.333 173 G HA2 0.459 4.418 3.960 -0.002 0.000 0.288 173 G HA3 0.459 4.418 3.960 -0.002 0.000 0.288 173 G C -1.482 173.649 174.900 0.385 0.000 1.286 173 G CA -0.042 45.180 45.100 0.204 0.000 0.865 173 G HN 1.192 nan 8.290 nan 0.000 0.506 174 Y N -2.345 118.077 120.300 0.203 0.000 2.689 174 Y HA 0.901 5.450 4.550 -0.002 0.000 0.333 174 Y C 0.285 176.126 175.900 -0.098 0.000 1.208 174 Y CA -0.508 57.653 58.100 0.101 0.000 1.055 174 Y CB 1.146 39.578 38.460 -0.047 0.000 1.304 174 Y HN 2.033 nan 8.280 nan 0.000 0.455 175 G N -0.496 108.116 108.800 -0.314 0.000 2.348 175 G HA2 0.467 4.426 3.960 -0.002 0.000 0.296 175 G HA3 0.467 4.426 3.960 -0.002 0.000 0.296 175 G C -1.787 172.373 174.900 -1.233 0.000 1.258 175 G CA -0.226 44.483 45.100 -0.652 0.000 0.868 175 G HN 0.874 nan 8.290 nan 0.000 0.488 176 T N -0.263 113.744 114.554 -0.911 0.000 2.912 176 T HA 0.533 4.882 4.350 -0.002 0.000 0.299 176 T C -2.032 172.596 174.700 -0.119 0.000 1.052 176 T CA -0.362 61.412 62.100 -0.542 0.000 0.996 176 T CB 1.830 70.555 68.868 -0.238 0.000 1.070 176 T HN 0.626 nan 8.240 nan 0.000 0.465 177 D N 2.901 123.367 120.400 0.111 0.000 2.392 177 D HA 0.375 5.014 4.640 -0.002 0.000 0.228 177 D C 1.049 177.397 176.300 0.081 0.000 1.074 177 D CA -0.475 53.657 54.000 0.220 0.000 0.838 177 D CB 1.152 42.126 40.800 0.289 0.000 1.067 177 D HN 0.437 nan 8.370 nan 0.000 0.511 178 K N 2.559 122.986 120.400 0.045 0.000 2.211 178 K HA -0.139 4.180 4.320 -0.002 0.000 0.203 178 K C 1.437 178.046 176.600 0.014 0.000 1.050 178 K CA 0.615 56.913 56.287 0.018 0.000 0.945 178 K CB 0.330 32.833 32.500 0.005 0.000 0.732 178 K HN 0.576 nan 8.250 nan 0.000 0.451 179 E N 1.188 121.396 120.200 0.013 0.000 2.031 179 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 179 E C 1.731 178.338 176.600 0.012 0.000 0.994 179 E CA 1.819 58.220 56.400 0.001 0.000 0.800 179 E CB 0.121 29.810 29.700 -0.018 0.000 0.752 179 E HN 0.272 nan 8.360 nan 0.000 0.447 180 S N -0.657 115.060 115.700 0.028 0.000 2.556 180 S HA 0.110 4.579 4.470 -0.002 0.000 0.216 180 S C 0.332 174.956 174.600 0.039 0.000 0.970 180 S CA 0.087 58.309 58.200 0.036 0.000 0.912 180 S CB 0.069 63.301 63.200 0.053 0.000 0.790 180 S HN 0.277 nan 8.310 nan 0.000 0.504 181 K N 0.414 120.836 120.400 0.037 0.000 3.071 181 K HA -0.164 4.155 4.320 -0.002 0.000 0.265 181 K C -0.921 175.704 176.600 0.041 0.000 1.060 181 K CA 0.798 57.102 56.287 0.029 0.000 0.767 181 K CB -1.864 30.646 32.500 0.017 0.000 1.241 181 K HN 0.516 nan 8.250 nan 0.000 0.486 182 K N 0.984 121.424 120.400 0.066 0.000 2.324 182 K HA 0.259 4.578 4.320 -0.002 0.000 0.253 182 K C -0.650 175.982 176.600 0.052 0.000 0.932 182 K CA -1.032 55.304 56.287 0.081 0.000 0.799 182 K CB 1.552 34.118 32.500 0.109 0.000 1.154 182 K HN -0.024 nan 8.250 nan 0.000 0.425 183 D N 2.377 122.762 120.400 -0.025 0.000 2.372 183 D HA 0.216 4.855 4.640 -0.002 0.000 0.243 183 D C -0.352 175.813 176.300 -0.224 0.000 1.121 183 D CA 0.367 54.223 54.000 -0.240 0.000 0.898 183 D CB 0.473 41.096 40.800 -0.293 0.000 1.202 183 D HN 0.247 nan 8.370 nan 0.000 0.428 184 F N -1.494 118.334 119.950 -0.203 0.000 2.613 184 F HA 0.683 5.209 4.527 -0.001 0.000 0.314 184 F C -1.424 174.233 175.800 -0.237 0.000 1.075 184 F CA -1.719 56.182 58.000 -0.165 0.000 0.945 184 F CB 0.566 39.639 39.000 0.122 0.000 1.310 184 F HN 0.177 nan 8.300 nan 0.000 0.467 185 W N 2.148 123.698 121.300 0.416 0.000 2.438 185 W HA 0.705 5.364 4.660 -0.002 0.000 0.324 185 W C -0.708 175.968 176.519 0.260 0.000 1.119 185 W CA -0.887 56.653 57.345 0.326 0.000 1.221 185 W CB 1.353 30.922 29.460 0.181 0.000 1.253 185 W HN 0.343 nan 8.180 nan 0.000 0.555 186 I N 4.965 125.780 120.570 0.407 0.000 2.301 186 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 186 I C 0.260 176.438 176.117 0.101 0.000 1.046 186 I CA -0.381 60.920 61.300 0.002 0.000 1.282 186 I CB 0.261 38.234 38.000 -0.045 0.000 1.409 186 I HN 0.282 nan 8.210 nan 0.000 0.484 187 M N 7.592 127.218 119.600 0.044 0.000 2.268 187 M HA 0.337 4.816 4.480 -0.002 0.000 0.344 187 M C -0.894 175.477 176.300 0.117 0.000 1.106 187 M CA -0.492 54.858 55.300 0.084 0.000 1.010 187 M CB 1.594 34.222 32.600 0.047 0.000 1.649 187 M HN 0.510 nan 8.290 nan 0.000 0.443 188 K N 4.142 124.554 120.400 0.021 0.000 2.240 188 K HA 0.255 4.574 4.320 -0.002 0.000 0.271 188 K C -0.679 175.727 176.600 -0.324 0.000 1.018 188 K CA -0.466 55.657 56.287 -0.275 0.000 0.874 188 K CB 0.846 33.246 32.500 -0.167 0.000 1.098 188 K HN 0.691 nan 8.250 nan 0.000 0.458 189 N N 0.536 118.987 118.700 -0.415 0.000 2.491 189 N HA 0.215 4.954 4.740 -0.002 0.000 0.279 189 N C -0.572 174.611 175.510 -0.546 0.000 1.236 189 N CA -0.346 52.357 53.050 -0.579 0.000 0.982 189 N CB 1.466 39.429 38.487 -0.873 0.000 1.194 189 N HN 0.566 nan 8.380 nan 0.000 0.582 190 S N -0.357 114.928 115.700 -0.691 0.000 2.592 190 S HA 0.291 4.760 4.470 -0.002 0.000 0.243 190 S C -0.463 173.921 174.600 -0.359 0.000 1.160 190 S CA -0.691 57.150 58.200 -0.597 0.000 1.145 190 S CB -0.466 62.244 63.200 -0.817 0.000 0.909 190 S HN 0.526 nan 8.310 nan 0.000 0.487 191 W N 2.113 123.204 121.300 -0.348 0.000 2.771 191 W HA 0.603 5.262 4.660 -0.002 0.000 0.412 191 W C 1.091 177.543 176.519 -0.111 0.000 0.965 191 W CA -0.607 56.568 57.345 -0.284 0.000 2.045 191 W CB -0.524 28.671 29.460 -0.441 0.000 1.176 191 W HN 0.715 nan 8.180 nan 0.000 0.634 192 G N 0.862 109.704 108.800 0.069 0.000 2.829 192 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.628 192 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.628 192 G C 0.827 175.823 174.900 0.159 0.000 1.412 192 G CA 0.135 45.287 45.100 0.086 0.000 0.864 192 G HN 0.189 nan 8.290 nan 0.000 0.544 193 T N -2.398 112.237 114.554 0.135 0.000 3.113 193 T HA 0.316 4.665 4.350 -0.002 0.000 0.256 193 T C 2.255 177.061 174.700 0.177 0.000 1.131 193 T CA 1.446 63.638 62.100 0.154 0.000 1.074 193 T CB 0.291 69.231 68.868 0.120 0.000 0.944 193 T HN 1.794 nan 8.240 nan 0.000 0.516 194 G N -0.064 108.847 108.800 0.185 0.000 2.712 194 G HA2 0.150 4.109 3.960 -0.002 0.000 0.212 194 G HA3 0.150 4.109 3.960 -0.002 0.000 0.212 194 G C 0.062 175.109 174.900 0.244 0.000 1.142 194 G CA -0.629 44.575 45.100 0.173 0.000 0.789 194 G HN 0.633 nan 8.290 nan 0.000 0.535 195 W N 1.017 122.403 121.300 0.142 0.000 2.449 195 W HA 0.499 5.158 4.660 -0.002 0.000 0.331 195 W C 1.004 177.649 176.519 0.210 0.000 1.119 195 W CA 0.484 57.949 57.345 0.200 0.000 1.240 195 W CB 1.042 30.683 29.460 0.302 0.000 1.251 195 W HN 0.502 nan 8.180 nan 0.000 0.576 196 G N 3.504 111.841 108.800 -0.772 0.000 2.581 196 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.291 196 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.291 196 G C -0.289 174.490 174.900 -0.203 0.000 1.277 196 G CA 0.340 44.995 45.100 -0.743 0.000 0.959 196 G HN 0.905 nan 8.290 nan 0.000 0.554 197 R N 1.347 121.831 120.500 -0.027 0.000 2.870 197 R HA 0.401 4.740 4.340 -0.002 0.000 0.254 197 R C 0.269 176.695 176.300 0.209 0.000 1.392 197 R CA 0.609 56.741 56.100 0.053 0.000 1.322 197 R CB -0.810 29.577 30.300 0.145 0.000 1.205 197 R HN 0.541 nan 8.270 nan 0.000 0.597 198 D N 3.164 123.665 120.400 0.168 0.000 2.751 198 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 198 D C 0.601 177.060 176.300 0.265 0.000 1.149 198 D CA 1.561 55.688 54.000 0.212 0.000 0.682 198 D CB -0.996 39.928 40.800 0.206 0.000 1.068 198 D HN 0.971 nan 8.370 nan 0.000 0.429 199 G N -1.477 107.475 108.800 0.253 0.000 2.179 199 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.220 199 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.220 199 G C -0.000 174.950 174.900 0.084 0.000 0.990 199 G CA 0.132 45.349 45.100 0.196 0.000 0.646 199 G HN 0.420 nan 8.290 nan 0.000 0.517 200 Y N -0.251 120.187 120.300 0.230 0.000 2.496 200 Y HA 0.813 5.362 4.550 -0.001 0.000 0.331 200 Y C 0.508 176.501 175.900 0.154 0.000 1.140 200 Y CA -0.826 57.359 58.100 0.142 0.000 1.166 200 Y CB 1.806 40.268 38.460 0.002 0.000 1.249 200 Y HN 0.204 nan 8.280 nan 0.000 0.479 201 M N 1.996 121.695 119.600 0.165 0.000 2.327 201 M HA 0.438 4.917 4.480 -0.002 0.000 0.298 201 M C -2.226 173.963 176.300 -0.186 0.000 1.065 201 M CA -0.622 54.621 55.300 -0.096 0.000 0.916 201 M CB 1.355 33.687 32.600 -0.447 0.000 1.630 201 M HN 0.698 nan 8.290 nan 0.000 0.442 202 Y N 5.148 125.406 120.300 -0.070 0.000 2.477 202 Y HA 0.403 4.952 4.550 -0.002 0.000 0.349 202 Y C -0.151 175.772 175.900 0.038 0.000 0.977 202 Y CA -0.197 57.832 58.100 -0.119 0.000 1.214 202 Y CB 0.723 38.941 38.460 -0.402 0.000 1.124 202 Y HN 0.556 nan 8.280 nan 0.000 0.521 203 M N 3.012 122.757 119.600 0.242 0.000 2.300 203 M HA 0.539 5.018 4.480 -0.002 0.000 0.348 203 M C 0.143 176.658 176.300 0.357 0.000 1.151 203 M CA -0.914 54.582 55.300 0.327 0.000 1.046 203 M CB 1.435 34.255 32.600 0.367 0.000 1.647 203 M HN 0.670 nan 8.290 nan 0.000 0.451 204 A N 3.297 126.285 122.820 0.281 0.000 2.520 204 A HA 0.100 4.419 4.320 -0.002 0.000 0.245 204 A C 0.916 178.560 177.584 0.101 0.000 1.072 204 A CA -0.116 52.022 52.037 0.168 0.000 0.761 204 A CB 0.193 19.268 19.000 0.124 0.000 1.004 204 A HN 1.144 nan 8.150 nan 0.000 0.499 205 M N 2.208 121.682 119.600 -0.210 0.000 2.236 205 M HA -0.008 4.471 4.480 -0.002 0.000 0.266 205 M C 0.085 176.188 176.300 -0.328 0.000 1.070 205 M CA 1.170 56.115 55.300 -0.591 0.000 1.137 205 M CB 0.012 31.877 32.600 -1.225 0.000 1.378 205 M HN 0.786 nan 8.290 nan 0.000 0.426 206 H N 1.606 120.687 119.070 0.019 0.000 2.482 206 H HA 0.303 4.858 4.556 -0.002 0.000 0.231 206 H C -0.562 174.811 175.328 0.075 0.000 1.612 206 H CA -0.143 55.931 56.048 0.043 0.000 1.279 206 H CB 0.066 29.824 29.762 -0.005 0.000 1.562 206 H HN 0.130 nan 8.280 nan 0.000 0.553 207 K N 1.283 121.796 120.400 0.190 0.000 3.045 207 K HA 0.283 4.602 4.320 -0.002 0.000 0.211 207 K C 0.799 177.482 176.600 0.139 0.000 1.141 207 K CA -0.131 56.247 56.287 0.151 0.000 1.036 207 K CB 1.341 33.930 32.500 0.148 0.000 0.851 207 K HN 0.833 nan 8.250 nan 0.000 0.462 208 G N 1.970 110.854 108.800 0.140 0.000 2.796 208 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.571 208 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.571 208 G C 0.738 175.708 174.900 0.116 0.000 1.370 208 G CA 0.084 45.251 45.100 0.112 0.000 0.856 208 G HN 0.378 nan 8.290 nan 0.000 0.538 209 E N -0.317 119.937 120.200 0.090 0.000 2.265 209 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 209 E C 1.676 178.322 176.600 0.076 0.000 0.996 209 E CA 1.667 58.117 56.400 0.082 0.000 0.832 209 E CB -0.105 29.632 29.700 0.062 0.000 0.756 209 E HN 0.745 nan 8.360 nan 0.000 0.491 210 E N 0.891 121.136 120.200 0.074 0.000 2.435 210 E HA 0.125 4.474 4.350 -0.002 0.000 0.195 210 E C 0.698 177.340 176.600 0.070 0.000 1.029 210 E CA 0.263 56.701 56.400 0.063 0.000 0.865 210 E CB 0.259 29.995 29.700 0.060 0.000 0.833 210 E HN 0.411 nan 8.360 nan 0.000 0.510 211 G N 2.191 111.054 108.800 0.104 0.000 2.733 211 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.686 211 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.686 211 G C -0.485 174.506 174.900 0.152 0.000 1.373 211 G CA -0.505 44.675 45.100 0.134 0.000 0.838 211 G HN 0.174 nan 8.290 nan 0.000 0.588 212 Q N -0.439 119.490 119.800 0.215 0.000 2.263 212 Q HA 0.380 4.719 4.340 -0.002 0.000 0.289 212 Q C 1.337 177.469 176.000 0.221 0.000 1.061 212 Q CA 1.271 57.211 55.803 0.227 0.000 0.927 212 Q CB -0.498 28.418 28.738 0.297 0.000 1.154 212 Q HN 1.907 nan 8.270 nan 0.000 0.378 213 c N 3.053 121.782 118.600 0.215 0.000 4.297 213 c HA -0.133 4.436 4.570 -0.002 0.000 0.290 213 c C 1.298 175.460 174.090 0.121 0.000 1.444 213 c CA 0.715 57.167 56.329 0.205 0.000 1.982 213 c CB -2.461 40.238 42.510 0.316 0.000 1.276 213 c HN 1.455 nan 8.230 nan 0.000 0.797 214 G N -0.460 108.398 108.800 0.097 0.000 2.136 214 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.242 214 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.242 214 G C 0.397 175.314 174.900 0.027 0.000 0.989 214 G CA 0.587 45.721 45.100 0.057 0.000 0.682 214 G HN 1.657 nan 8.290 nan 0.000 0.522 215 L N -1.570 119.665 121.223 0.020 0.000 2.362 215 L HA 0.356 4.695 4.340 -0.002 0.000 0.219 215 L C 2.172 178.983 176.870 -0.098 0.000 1.134 215 L CA 1.687 56.494 54.840 -0.054 0.000 0.807 215 L CB -0.459 41.536 42.059 -0.107 0.000 0.927 215 L HN 0.270 nan 8.230 nan 0.000 0.447 216 L N -0.854 120.334 121.223 -0.057 0.000 2.591 216 L HA 0.133 4.472 4.340 -0.002 0.000 0.228 216 L C 1.959 178.823 176.870 -0.010 0.000 1.133 216 L CA 0.033 54.844 54.840 -0.048 0.000 0.880 216 L CB -0.233 41.820 42.059 -0.009 0.000 1.033 216 L HN 0.329 nan 8.230 nan 0.000 0.450 217 L N -0.702 120.519 121.223 -0.002 0.000 2.270 217 L HA 0.047 4.386 4.340 -0.002 0.000 0.210 217 L C 0.527 177.402 176.870 0.008 0.000 1.104 217 L CA 0.762 55.608 54.840 0.009 0.000 0.804 217 L CB 0.109 42.176 42.059 0.013 0.000 0.937 217 L HN 0.157 nan 8.230 nan 0.000 0.450 218 D N 0.147 120.549 120.400 0.002 0.000 3.256 218 D HA 0.288 4.927 4.640 -0.002 0.000 0.332 218 D C -0.534 175.776 176.300 0.017 0.000 1.327 218 D CA -0.044 53.962 54.000 0.010 0.000 0.735 218 D CB 0.585 41.386 40.800 0.001 0.000 1.280 218 D HN 0.046 nan 8.370 nan 0.000 0.572 219 A N 0.525 123.361 122.820 0.027 0.000 2.306 219 A HA 0.832 5.151 4.320 -0.002 0.000 0.314 219 A C 0.144 177.794 177.584 0.110 0.000 1.164 219 A CA -0.187 51.881 52.037 0.051 0.000 0.822 219 A CB 0.984 19.994 19.000 0.017 0.000 1.130 219 A HN 0.401 nan 8.150 nan 0.000 0.496 220 S N 0.011 115.815 115.700 0.174 0.000 2.643 220 S HA 0.881 5.350 4.470 -0.002 0.000 0.270 220 S C -0.845 173.927 174.600 0.285 0.000 1.166 220 S CA -0.571 57.733 58.200 0.173 0.000 0.815 220 S CB 1.046 64.355 63.200 0.181 0.000 1.139 220 S HN 1.826 nan 8.310 nan 0.000 0.472 221 F N -2.182 117.774 119.950 0.011 0.000 2.678 221 F HA 0.871 5.397 4.527 -0.002 0.000 0.308 221 F C -3.329 172.204 175.800 -0.446 0.000 1.118 221 F CA -2.174 55.725 58.000 -0.169 0.000 0.959 221 F CB 0.996 39.946 39.000 -0.084 0.000 1.305 221 F HN 0.470 nan 8.300 nan 0.000 0.443 222 P HA 0.304 nan 4.420 nan 0.000 0.278 222 P C -1.030 176.230 177.300 -0.067 0.000 1.238 222 P CA -0.319 62.500 63.100 -0.468 0.000 0.794 222 P CB 2.161 33.611 31.700 -0.415 0.000 0.955 223 V N 4.609 124.480 119.914 -0.072 0.000 2.398 223 V HA 0.406 4.525 4.120 -0.002 0.000 0.286 223 V C 0.625 176.719 176.094 0.001 0.000 1.026 223 V CA -0.186 62.121 62.300 0.012 0.000 0.868 223 V CB 0.965 32.775 31.823 -0.022 0.000 0.982 223 V HN 0.561 nan 8.190 nan 0.000 0.443 224 M N 0.000 119.611 119.600 0.019 0.000 2.572 224 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 224 M CA 0.000 55.312 55.300 0.021 0.000 0.988 224 M CB 0.000 32.622 32.600 0.037 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411