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 2f7y_1_B DATA FIRST_RESID 5 DATA SEQUENCE KIGIVTVSDR AXXGIYEDIS GKAIIDTLND YLTSEWEPIY QVIPDEQDVI DATA SEQUENCE ETTLIKXADE QDCCLIVTTG GTGPAKRDVT PEATEAVCDR XXPGFGELXR DATA SEQUENCE AESLKFVPTA ILSRQTAGLR GDSLIVNLPG KPKSIRECLD AVFPAIPYCI DATA SEQUENCE DLXEGPYLEC NEAVIKPFRP 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.731 176.600 0.218 0.000 0.988 5 K CA 0.000 56.418 56.287 0.219 0.000 0.838 5 K CB 0.000 32.579 32.500 0.132 0.000 1.064 6 I N 1.729 122.490 120.570 0.317 0.000 2.433 6 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 6 I C 0.816 177.075 176.117 0.236 0.000 1.001 6 I CA -0.630 60.814 61.300 0.240 0.000 1.119 6 I CB 1.483 39.599 38.000 0.192 0.000 1.289 6 I HN 0.616 nan 8.210 nan 0.000 0.438 7 G N 6.144 115.035 108.800 0.152 0.000 2.377 7 G HA2 0.700 4.660 3.960 -0.000 0.000 0.299 7 G HA3 0.700 4.660 3.960 -0.000 0.000 0.299 7 G C -0.661 174.324 174.900 0.141 0.000 1.150 7 G CA -0.375 44.804 45.100 0.132 0.000 0.847 7 G HN 0.520 nan 8.290 nan 0.000 0.501 8 I N 1.480 122.145 120.570 0.159 0.000 2.468 8 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 8 I C -0.703 175.471 176.117 0.096 0.000 1.039 8 I CA -0.767 60.642 61.300 0.181 0.000 1.074 8 I CB 2.477 40.663 38.000 0.310 0.000 1.228 8 I HN 0.101 nan 8.210 nan 0.000 0.436 9 V N 4.597 124.539 119.914 0.048 0.000 2.350 9 V HA 0.340 4.459 4.120 -0.000 0.000 0.285 9 V C 0.127 176.221 176.094 -0.000 0.000 1.014 9 V CA -0.526 61.753 62.300 -0.035 0.000 0.831 9 V CB 1.491 33.295 31.823 -0.031 0.000 1.000 9 V HN 0.681 nan 8.190 nan 0.000 0.433 10 T N 4.733 119.269 114.554 -0.031 0.000 2.749 10 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 10 T C 0.040 174.738 174.700 -0.003 0.000 0.936 10 T CA -0.184 61.935 62.100 0.032 0.000 1.060 10 T CB 1.099 70.044 68.868 0.128 0.000 0.904 10 T HN 0.373 nan 8.240 nan 0.000 0.500 11 V N 4.675 124.598 119.914 0.015 0.000 2.304 11 V HA 0.515 4.634 4.120 -0.000 0.000 0.269 11 V C 0.361 176.469 176.094 0.023 0.000 1.036 11 V CA -0.653 61.653 62.300 0.010 0.000 0.840 11 V CB 0.409 32.237 31.823 0.007 0.000 1.036 11 V HN 1.009 nan 8.190 nan 0.000 0.466 12 S N 1.734 117.452 115.700 0.030 0.000 2.599 12 S HA 0.538 5.008 4.470 -0.000 0.000 0.294 12 S C -0.190 174.431 174.600 0.035 0.000 1.094 12 S CA -0.680 57.542 58.200 0.037 0.000 0.931 12 S CB 2.379 65.614 63.200 0.059 0.000 1.093 12 S HN 0.468 nan 8.310 nan 0.000 0.488 13 D N 0.680 121.097 120.400 0.029 0.000 2.395 13 D HA 0.240 4.879 4.640 -0.000 0.000 0.226 13 D C -0.015 176.311 176.300 0.043 0.000 1.146 13 D CA -0.136 53.882 54.000 0.029 0.000 0.830 13 D CB 0.166 40.977 40.800 0.017 0.000 0.958 13 D HN 0.387 nan 8.370 nan 0.000 0.501 14 R N 0.312 120.853 120.500 0.069 0.000 2.404 14 R HA 0.651 4.991 4.340 -0.000 0.000 0.291 14 R C 0.468 176.862 176.300 0.157 0.000 1.025 14 R CA -0.323 55.860 56.100 0.139 0.000 0.991 14 R CB 1.483 31.895 30.300 0.186 0.000 1.053 14 R HN 0.048 nan 8.270 nan 0.000 0.479 19 I N 1.519 121.866 120.570 -0.372 0.000 2.761 19 I HA 0.265 4.435 4.170 -0.000 0.000 0.261 19 I C 0.735 176.623 176.117 -0.382 0.000 1.198 19 I CA 0.044 61.087 61.300 -0.428 0.000 1.482 19 I CB -0.609 37.059 38.000 -0.554 0.000 1.100 19 I HN 0.096 nan 8.210 nan 0.000 0.445 20 Y N 1.887 122.203 120.300 0.026 0.000 2.314 20 Y HA 0.252 4.802 4.550 -0.000 0.000 0.334 20 Y C 1.083 176.997 175.900 0.022 0.000 1.266 20 Y CA -1.575 56.538 58.100 0.021 0.000 1.391 20 Y CB 0.039 38.512 38.460 0.022 0.000 1.306 20 Y HN 0.074 nan 8.280 nan 0.000 0.558 21 E N 1.114 121.423 120.200 0.182 0.000 2.415 21 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 21 E C -1.168 175.496 176.600 0.106 0.000 1.038 21 E CA -0.242 56.216 56.400 0.097 0.000 0.921 21 E CB 0.484 30.222 29.700 0.064 0.000 0.950 21 E HN 0.661 nan 8.360 nan 0.000 0.438 22 D N 4.753 125.189 120.400 0.060 0.000 2.404 22 D HA 0.101 4.740 4.640 -0.000 0.000 0.267 22 D C 0.925 177.244 176.300 0.032 0.000 1.194 22 D CA -0.505 53.540 54.000 0.074 0.000 0.910 22 D CB 0.160 41.037 40.800 0.129 0.000 1.090 22 D HN 0.581 nan 8.370 nan 0.000 0.511 23 I N -0.126 120.462 120.570 0.030 0.000 2.454 23 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 23 I C 1.463 177.588 176.117 0.014 0.000 1.156 23 I CA 0.443 61.749 61.300 0.010 0.000 1.433 23 I CB -0.222 37.782 38.000 0.006 0.000 1.082 23 I HN 0.077 nan 8.210 nan 0.000 0.432 24 S N 2.007 117.728 115.700 0.035 0.000 2.343 24 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 24 S C 2.128 176.762 174.600 0.057 0.000 1.033 24 S CA 1.675 59.903 58.200 0.047 0.000 1.014 24 S CB -1.043 62.196 63.200 0.065 0.000 0.915 24 S HN 0.720 nan 8.310 nan 0.000 0.435 25 G N 1.079 109.929 108.800 0.084 0.000 2.422 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 25 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 25 G C 1.384 176.281 174.900 -0.006 0.000 1.146 25 G CA 0.823 45.972 45.100 0.082 0.000 0.769 25 G HN 0.410 nan 8.290 nan 0.000 0.547 26 K N 0.198 120.576 120.400 -0.037 0.000 2.116 26 K HA 0.168 4.488 4.320 -0.000 0.000 0.203 26 K C 2.907 179.489 176.600 -0.030 0.000 1.052 26 K CA 0.762 57.019 56.287 -0.050 0.000 0.952 26 K CB -0.174 32.292 32.500 -0.058 0.000 0.729 26 K HN 0.212 nan 8.250 nan 0.000 0.446 27 A N 1.325 124.130 122.820 -0.025 0.000 1.948 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 27 A C 1.992 179.548 177.584 -0.047 0.000 1.177 27 A CA 1.416 53.430 52.037 -0.039 0.000 0.636 27 A CB -0.562 18.419 19.000 -0.032 0.000 0.815 27 A HN 0.272 nan 8.150 nan 0.000 0.449 28 I N -0.744 119.820 120.570 -0.010 0.000 2.202 28 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 28 I C 2.284 178.400 176.117 -0.002 0.000 1.091 28 I CA 1.286 62.583 61.300 -0.005 0.000 1.368 28 I CB -0.280 37.754 38.000 0.057 0.000 1.058 28 I HN 0.275 nan 8.210 nan 0.000 0.410 29 I N 0.579 121.188 120.570 0.066 0.000 2.286 29 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 29 I C 2.000 178.183 176.117 0.110 0.000 1.115 29 I CA 1.307 62.714 61.300 0.178 0.000 1.392 29 I CB -0.386 37.684 38.000 0.116 0.000 1.065 29 I HN 0.228 nan 8.210 nan 0.000 0.418 30 D N 0.222 120.618 120.400 -0.006 0.000 2.117 30 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 30 D C 2.241 178.450 176.300 -0.152 0.000 0.982 30 D CA 1.491 55.460 54.000 -0.052 0.000 0.828 30 D CB -0.297 40.464 40.800 -0.065 0.000 0.967 30 D HN 0.250 nan 8.370 nan 0.000 0.464 31 T N 1.155 115.556 114.554 -0.254 0.000 2.737 31 T HA -0.058 4.291 4.350 -0.000 0.000 0.265 31 T C 2.261 176.468 174.700 -0.821 0.000 1.038 31 T CA 0.560 62.329 62.100 -0.551 0.000 1.144 31 T CB -0.325 68.215 68.868 -0.545 0.000 0.866 31 T HN 0.098 nan 8.240 nan 0.000 0.434 32 L N 1.244 122.122 121.223 -0.576 0.000 2.079 32 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 32 L C 2.636 179.299 176.870 -0.344 0.000 1.081 32 L CA 0.976 55.440 54.840 -0.626 0.000 0.752 32 L CB -0.652 40.931 42.059 -0.793 0.000 0.896 32 L HN 0.204 nan 8.230 nan 0.000 0.433 33 N N -0.035 118.654 118.700 -0.020 0.000 2.149 33 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 33 N C 1.464 176.978 175.510 0.007 0.000 1.019 33 N CA 1.391 54.523 53.050 0.137 0.000 0.857 33 N CB -0.262 38.312 38.487 0.145 0.000 0.997 33 N HN 0.342 nan 8.380 nan 0.000 0.426 34 D N -0.277 120.050 120.400 -0.122 0.000 2.117 34 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 34 D C 1.824 178.129 176.300 0.008 0.000 0.982 34 D CA 0.740 54.691 54.000 -0.082 0.000 0.828 34 D CB -0.331 40.386 40.800 -0.138 0.000 0.967 34 D HN 0.248 nan 8.370 nan 0.000 0.464 35 Y N 0.855 121.041 120.300 -0.190 0.000 2.070 35 Y HA -0.040 4.509 4.550 -0.000 0.000 0.280 35 Y C 1.384 177.193 175.900 -0.152 0.000 1.148 35 Y CA 0.384 58.331 58.100 -0.256 0.000 1.125 35 Y CB -1.015 37.074 38.460 -0.618 0.000 0.975 35 Y HN -0.082 nan 8.280 nan 0.000 0.492 36 L N 0.464 121.706 121.223 0.032 0.000 2.312 36 L HA 0.222 4.562 4.340 -0.000 0.000 0.281 36 L C 1.130 178.060 176.870 0.101 0.000 1.070 36 L CA 0.062 54.931 54.840 0.048 0.000 0.805 36 L CB 1.304 43.349 42.059 -0.022 0.000 1.174 36 L HN 0.071 nan 8.230 nan 0.000 0.434 37 T N -3.466 111.149 114.554 0.101 0.000 3.092 37 T HA 0.161 4.511 4.350 -0.000 0.000 0.258 37 T C 0.464 175.237 174.700 0.122 0.000 1.031 37 T CA -0.305 61.858 62.100 0.105 0.000 0.925 37 T CB 0.019 68.938 68.868 0.084 0.000 1.036 37 T HN 0.527 nan 8.240 nan 0.000 0.544 38 S N 0.643 116.432 115.700 0.148 0.000 2.638 38 S HA 0.554 5.024 4.470 -0.000 0.000 0.298 38 S C -0.536 174.203 174.600 0.232 0.000 1.111 38 S CA -1.061 57.237 58.200 0.163 0.000 1.027 38 S CB 1.571 64.864 63.200 0.154 0.000 1.064 38 S HN 0.383 nan 8.310 nan 0.000 0.525 39 E N 1.966 122.280 120.200 0.191 0.000 2.384 39 E HA 0.236 4.586 4.350 -0.000 0.000 0.266 39 E C -0.621 176.151 176.600 0.287 0.000 1.012 39 E CA -0.144 56.367 56.400 0.184 0.000 0.901 39 E CB 0.512 30.267 29.700 0.092 0.000 0.967 39 E HN 0.700 nan 8.360 nan 0.000 0.435 40 W N 2.107 123.430 121.300 0.040 0.000 3.137 40 W HA 0.476 5.135 4.660 -0.001 0.000 0.324 40 W C -1.534 175.006 176.519 0.035 0.000 1.253 40 W CA -0.895 56.477 57.345 0.045 0.000 1.183 40 W CB 0.755 30.250 29.460 0.058 0.000 1.424 40 W HN 0.504 nan 8.180 nan 0.000 0.566 41 E N 3.721 123.968 120.200 0.077 0.000 2.185 41 E HA 0.417 4.767 4.350 -0.000 0.000 0.261 41 E C -2.460 174.144 176.600 0.007 0.000 0.879 41 E CA -2.304 54.013 56.400 -0.139 0.000 0.756 41 E CB 2.404 32.087 29.700 -0.028 0.000 1.152 41 E HN -0.060 nan 8.360 nan 0.000 0.416 42 P HA 0.197 nan 4.420 nan 0.000 0.276 42 P C -0.746 176.622 177.300 0.114 0.000 1.235 42 P CA -0.222 62.946 63.100 0.113 0.000 0.772 42 P CB 0.562 32.249 31.700 -0.023 0.000 0.871 43 I N 4.620 125.298 120.570 0.181 0.000 2.371 43 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 43 I C -0.191 176.028 176.117 0.171 0.000 1.031 43 I CA -0.737 60.645 61.300 0.137 0.000 1.180 43 I CB 0.216 38.275 38.000 0.097 0.000 1.336 43 I HN 0.278 nan 8.210 nan 0.000 0.467 44 Y N 6.135 126.459 120.300 0.040 0.000 2.342 44 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 44 Y C -0.526 175.391 175.900 0.028 0.000 1.067 44 Y CA -0.247 57.877 58.100 0.040 0.000 1.128 44 Y CB 0.975 39.454 38.460 0.031 0.000 1.200 44 Y HN 0.458 nan 8.280 nan 0.000 0.464 45 Q N 4.877 124.217 119.800 -0.767 0.000 2.340 45 Q HA 0.491 4.831 4.340 -0.000 0.000 0.276 45 Q C -1.570 173.965 176.000 -0.776 0.000 1.048 45 Q CA -0.941 54.464 55.803 -0.664 0.000 0.832 45 Q CB 2.734 31.310 28.738 -0.270 0.000 1.373 45 Q HN 0.630 nan 8.270 nan 0.000 0.409 46 V N 1.770 121.365 119.914 -0.531 0.000 2.547 46 V HA 0.781 4.901 4.120 -0.000 0.000 0.299 46 V C 0.256 176.277 176.094 -0.122 0.000 1.040 46 V CA -0.748 61.409 62.300 -0.238 0.000 0.913 46 V CB 1.402 33.191 31.823 -0.058 0.000 0.992 46 V HN 0.777 nan 8.190 nan 0.000 0.449 47 I N 0.316 120.848 120.570 -0.064 0.000 3.066 47 I HA 0.761 4.931 4.170 -0.000 0.000 0.307 47 I C -3.123 172.988 176.117 -0.010 0.000 1.366 47 I CA -2.558 58.719 61.300 -0.039 0.000 0.972 47 I CB 2.437 40.408 38.000 -0.049 0.000 1.307 47 I HN 0.382 nan 8.210 nan 0.000 0.470 48 P HA 0.206 nan 4.420 nan 0.000 0.276 48 P C -1.367 175.936 177.300 0.004 0.000 1.244 48 P CA -0.098 63.007 63.100 0.007 0.000 0.801 48 P CB 0.335 32.039 31.700 0.007 0.000 1.006 49 D N 0.003 120.407 120.400 0.008 0.000 2.608 49 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 49 D C -0.527 175.775 176.300 0.004 0.000 1.123 49 D CA -0.008 53.995 54.000 0.005 0.000 1.030 49 D CB -0.689 40.115 40.800 0.007 0.000 1.093 49 D HN 0.180 nan 8.370 nan 0.000 0.497 50 E N 0.423 120.624 120.200 0.001 0.000 2.165 50 E HA 0.123 4.472 4.350 -0.000 0.000 0.266 50 E C 0.764 177.363 176.600 -0.003 0.000 0.889 50 E CA -0.537 55.863 56.400 -0.000 0.000 0.756 50 E CB 1.938 31.637 29.700 -0.001 0.000 1.131 50 E HN 0.208 nan 8.360 nan 0.000 0.411 51 Q N 2.251 122.050 119.800 -0.002 0.000 2.197 51 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 51 Q C 0.463 176.460 176.000 -0.005 0.000 0.984 51 Q CA 1.752 57.553 55.803 -0.003 0.000 0.869 51 Q CB 0.265 29.001 28.738 -0.002 0.000 0.906 51 Q HN 0.572 nan 8.270 nan 0.000 0.426 52 D N -0.647 119.750 120.400 -0.005 0.000 2.097 52 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 52 D C 1.917 178.212 176.300 -0.008 0.000 0.989 52 D CA 1.167 55.163 54.000 -0.006 0.000 0.827 52 D CB -0.224 40.573 40.800 -0.005 0.000 0.966 52 D HN 0.135 nan 8.370 nan 0.000 0.456 53 V N 1.277 121.185 119.914 -0.009 0.000 2.427 53 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 53 V C 2.480 178.564 176.094 -0.016 0.000 1.051 53 V CA 1.025 63.318 62.300 -0.013 0.000 1.048 53 V CB -0.407 31.409 31.823 -0.013 0.000 0.666 53 V HN 0.187 nan 8.190 nan 0.000 0.456 54 I N -0.033 120.528 120.570 -0.014 0.000 2.202 54 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 54 I C 2.564 178.672 176.117 -0.015 0.000 1.091 54 I CA 1.661 62.952 61.300 -0.015 0.000 1.368 54 I CB -0.544 37.450 38.000 -0.011 0.000 1.058 54 I HN 0.335 nan 8.210 nan 0.000 0.410 55 E N 0.624 120.817 120.200 -0.012 0.000 2.058 55 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 55 E C 2.185 178.778 176.600 -0.012 0.000 0.997 55 E CA 2.064 58.457 56.400 -0.012 0.000 0.801 55 E CB -0.208 29.487 29.700 -0.010 0.000 0.746 55 E HN 0.468 nan 8.360 nan 0.000 0.450 56 T N 0.467 115.014 114.554 -0.012 0.000 2.708 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 56 T C 2.043 176.734 174.700 -0.014 0.000 1.037 56 T CA 1.735 63.828 62.100 -0.012 0.000 1.146 56 T CB -0.484 68.376 68.868 -0.012 0.000 0.865 56 T HN 0.189 nan 8.240 nan 0.000 0.435 57 T N 2.671 117.214 114.554 -0.019 0.000 2.652 57 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 57 T C 2.017 176.707 174.700 -0.017 0.000 1.039 57 T CA 1.071 63.157 62.100 -0.023 0.000 1.153 57 T CB -0.599 68.248 68.868 -0.034 0.000 0.863 57 T HN 0.240 nan 8.240 nan 0.000 0.428 58 L N 0.114 121.327 121.223 -0.016 0.000 2.012 58 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 58 L C 2.522 179.386 176.870 -0.010 0.000 1.073 58 L CA 1.286 56.118 54.840 -0.013 0.000 0.748 58 L CB -0.646 41.404 42.059 -0.015 0.000 0.891 58 L HN 0.260 nan 8.230 nan 0.000 0.431 59 I N -0.223 120.341 120.570 -0.011 0.000 2.163 59 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 59 I C 1.764 177.877 176.117 -0.006 0.000 1.085 59 I CA 0.747 62.042 61.300 -0.009 0.000 1.347 59 I CB -0.221 37.773 38.000 -0.009 0.000 1.044 59 I HN 0.190 nan 8.210 nan 0.000 0.408 63 D N 0.660 121.060 120.400 0.000 0.000 2.146 63 D HA 0.028 4.668 4.640 -0.000 0.000 0.209 63 D C 1.749 178.051 176.300 0.004 0.000 0.973 63 D CA 1.484 55.484 54.000 0.000 0.000 0.860 63 D CB -0.175 40.624 40.800 -0.002 0.000 1.015 63 D HN 0.636 nan 8.370 nan 0.000 0.465 64 E N 0.281 120.484 120.200 0.004 0.000 2.076 64 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 64 E C 1.899 178.506 176.600 0.011 0.000 0.979 64 E CA 0.653 57.057 56.400 0.006 0.000 0.807 64 E CB 0.039 29.741 29.700 0.004 0.000 0.761 64 E HN 0.306 nan 8.360 nan 0.000 0.454 65 Q N 0.065 119.874 119.800 0.014 0.000 2.408 65 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 65 Q C -0.424 175.593 176.000 0.028 0.000 0.919 65 Q CA -0.033 55.783 55.803 0.022 0.000 0.932 65 Q CB 0.660 29.413 28.738 0.026 0.000 1.058 65 Q HN 0.059 nan 8.270 nan 0.000 0.517 66 D N -0.003 120.411 120.400 0.024 0.000 2.705 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 66 D C -1.212 175.110 176.300 0.037 0.000 1.137 66 D CA 0.305 54.320 54.000 0.025 0.000 0.677 66 D CB -1.437 39.377 40.800 0.024 0.000 1.049 66 D HN 0.313 nan 8.370 nan 0.000 0.427 67 C N 0.718 120.041 119.300 0.039 0.000 2.629 67 C HA 0.200 4.659 4.460 -0.000 0.000 0.410 67 C C 2.686 177.697 174.990 0.035 0.000 1.339 67 C CA -0.401 58.649 59.018 0.053 0.000 1.810 67 C CB -0.500 27.275 27.740 0.058 0.000 2.549 67 C HN 0.739 nan 8.230 nan 0.000 0.589 68 C N 2.666 121.991 119.300 0.041 0.000 2.435 68 C HA 0.195 4.655 4.460 -0.000 0.000 0.279 68 C C 0.483 175.472 174.990 -0.000 0.000 1.321 68 C CA 0.398 59.426 59.018 0.017 0.000 1.752 68 C CB -1.283 26.470 27.740 0.021 0.000 1.959 68 C HN 0.769 nan 8.230 nan 0.000 0.500 69 L N 0.326 121.561 121.223 0.020 0.000 2.431 69 L HA 0.779 5.118 4.340 -0.000 0.000 0.266 69 L C -1.133 175.758 176.870 0.035 0.000 0.978 69 L CA -1.232 53.615 54.840 0.012 0.000 0.822 69 L CB 1.482 43.557 42.059 0.027 0.000 1.310 69 L HN 0.261 nan 8.230 nan 0.000 0.409 70 I N 5.168 125.747 120.570 0.015 0.000 2.436 70 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 70 I C -0.902 175.232 176.117 0.027 0.000 1.010 70 I CA -0.806 60.512 61.300 0.030 0.000 1.098 70 I CB 2.078 40.085 38.000 0.013 0.000 1.266 70 I HN 0.254 nan 8.210 nan 0.000 0.434 71 V N 4.326 124.273 119.914 0.055 0.000 2.448 71 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 71 V C 0.223 176.352 176.094 0.058 0.000 1.025 71 V CA -0.548 61.788 62.300 0.059 0.000 0.859 71 V CB 1.929 33.803 31.823 0.085 0.000 0.988 71 V HN 0.854 nan 8.190 nan 0.000 0.431 72 T N 0.521 115.102 114.554 0.044 0.000 2.943 72 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 72 T C -0.251 174.480 174.700 0.051 0.000 1.015 72 T CA -0.643 61.481 62.100 0.040 0.000 1.042 72 T CB 1.883 70.763 68.868 0.020 0.000 1.055 72 T HN 0.718 nan 8.240 nan 0.000 0.500 73 T N 0.114 114.700 114.554 0.053 0.000 2.921 73 T HA 0.661 5.011 4.350 -0.000 0.000 0.297 73 T C -0.039 174.688 174.700 0.045 0.000 1.013 73 T CA 0.767 62.899 62.100 0.054 0.000 0.990 73 T CB 0.385 69.293 68.868 0.068 0.000 1.023 73 T HN 2.012 nan 8.240 nan 0.000 0.447 74 G N 1.880 110.703 108.800 0.037 0.000 2.663 74 G HA2 0.410 4.370 3.960 -0.000 0.000 0.686 74 G HA3 0.410 4.370 3.960 -0.000 0.000 0.686 74 G C 0.613 175.527 174.900 0.023 0.000 1.246 74 G CA 0.406 45.524 45.100 0.030 0.000 0.795 74 G HN 2.216 nan 8.290 nan 0.000 0.627 75 G N -1.229 107.582 108.800 0.019 0.000 2.160 75 G HA2 0.044 4.004 3.960 -0.000 0.000 0.244 75 G HA3 0.044 4.004 3.960 -0.000 0.000 0.244 75 G C 0.846 175.755 174.900 0.015 0.000 1.022 75 G CA 1.562 46.671 45.100 0.015 0.000 0.741 75 G HN 1.903 nan 8.290 nan 0.000 0.508 76 T N -0.910 113.655 114.554 0.018 0.000 2.975 76 T HA 0.444 4.794 4.350 -0.000 0.000 0.257 76 T C 1.718 176.430 174.700 0.020 0.000 1.003 76 T CA 1.195 63.308 62.100 0.020 0.000 0.932 76 T CB 0.188 69.072 68.868 0.027 0.000 1.087 76 T HN 0.918 nan 8.240 nan 0.000 0.512 77 G N 1.968 110.779 108.800 0.018 0.000 2.508 77 G HA2 0.333 4.293 3.960 -0.000 0.000 0.278 77 G HA3 0.333 4.293 3.960 -0.000 0.000 0.278 77 G C -1.461 173.447 174.900 0.013 0.000 1.389 77 G CA -0.704 44.406 45.100 0.016 0.000 1.050 77 G HN 0.036 nan 8.290 nan 0.000 0.522 78 P HA 0.136 nan 4.420 nan 0.000 0.231 78 P C 0.791 178.096 177.300 0.008 0.000 1.168 78 P CA 0.670 63.776 63.100 0.010 0.000 0.779 78 P CB 0.053 31.758 31.700 0.010 0.000 0.844 79 A N 0.610 123.434 122.820 0.007 0.000 2.425 79 A HA 0.088 4.408 4.320 -0.000 0.000 0.242 79 A C 1.629 179.217 177.584 0.006 0.000 1.077 79 A CA -0.019 52.021 52.037 0.006 0.000 0.781 79 A CB 0.254 19.257 19.000 0.005 0.000 1.020 79 A HN -0.150 nan 8.150 nan 0.000 0.494 80 K N 0.565 120.968 120.400 0.005 0.000 2.063 80 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 80 K C 2.183 178.786 176.600 0.005 0.000 1.048 80 K CA 2.271 58.561 56.287 0.005 0.000 0.928 80 K CB -0.183 32.319 32.500 0.004 0.000 0.713 80 K HN 0.805 nan 8.250 nan 0.000 0.442 81 R N 0.069 120.572 120.500 0.005 0.000 2.241 81 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 81 R C -0.383 175.921 176.300 0.006 0.000 1.101 81 R CA 1.041 57.145 56.100 0.005 0.000 0.995 81 R CB -0.445 29.859 30.300 0.006 0.000 0.870 81 R HN -0.016 nan 8.270 nan 0.000 0.463 82 D N 2.101 122.506 120.400 0.007 0.000 2.348 82 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 82 D C 0.647 176.952 176.300 0.007 0.000 1.296 82 D CA 0.186 54.191 54.000 0.008 0.000 0.931 82 D CB 1.572 42.378 40.800 0.010 0.000 1.067 82 D HN 0.205 nan 8.370 nan 0.000 0.503 83 V N -0.156 119.761 119.914 0.006 0.000 3.253 83 V HA 0.078 4.198 4.120 -0.000 0.000 0.320 83 V C 1.622 177.718 176.094 0.003 0.000 1.442 83 V CA -0.305 61.998 62.300 0.004 0.000 1.097 83 V CB 0.204 32.029 31.823 0.003 0.000 1.008 83 V HN 0.231 nan 8.190 nan 0.000 0.463 84 T N 2.272 116.829 114.554 0.005 0.000 2.635 84 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 84 T C -0.162 174.539 174.700 0.002 0.000 1.040 84 T CA 2.809 64.911 62.100 0.004 0.000 1.156 84 T CB -1.198 67.675 68.868 0.008 0.000 0.863 84 T HN 0.519 nan 8.240 nan 0.000 0.430 85 P HA -0.032 nan 4.420 nan 0.000 0.215 85 P C 1.341 178.641 177.300 -0.001 0.000 1.153 85 P CA 1.100 64.201 63.100 0.003 0.000 0.853 85 P CB -0.069 31.637 31.700 0.009 0.000 0.788 86 E N -0.167 120.034 120.200 0.001 0.000 2.114 86 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 86 E C 2.119 178.716 176.600 -0.004 0.000 1.008 86 E CA 1.988 58.388 56.400 -0.001 0.000 0.810 86 E CB -1.133 28.567 29.700 0.000 0.000 0.739 86 E HN 0.191 nan 8.360 nan 0.000 0.456 87 A N -0.168 122.649 122.820 -0.005 0.000 1.968 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 87 A C 2.310 179.887 177.584 -0.012 0.000 1.169 87 A CA 1.701 53.733 52.037 -0.008 0.000 0.638 87 A CB -0.653 18.343 19.000 -0.007 0.000 0.812 87 A HN 0.254 nan 8.150 nan 0.000 0.446 88 T N 0.260 114.806 114.554 -0.013 0.000 2.737 88 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 88 T C 1.705 176.391 174.700 -0.023 0.000 1.038 88 T CA 1.467 63.554 62.100 -0.021 0.000 1.144 88 T CB -0.246 68.608 68.868 -0.023 0.000 0.866 88 T HN 0.585 nan 8.240 nan 0.000 0.434 89 E N 1.240 121.430 120.200 -0.016 0.000 2.150 89 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 89 E C 2.560 179.152 176.600 -0.013 0.000 0.985 89 E CA 0.883 57.274 56.400 -0.014 0.000 0.814 89 E CB -0.206 29.489 29.700 -0.008 0.000 0.752 89 E HN 0.495 nan 8.360 nan 0.000 0.466 90 A N 1.494 124.307 122.820 -0.011 0.000 1.902 90 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 90 A C 2.486 180.063 177.584 -0.012 0.000 1.181 90 A CA 1.756 53.787 52.037 -0.010 0.000 0.623 90 A CB -0.535 18.460 19.000 -0.008 0.000 0.818 90 A HN 0.232 nan 8.150 nan 0.000 0.443 91 V N -3.885 116.019 119.914 -0.015 0.000 3.354 91 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 91 V C 0.998 177.079 176.094 -0.021 0.000 1.159 91 V CA -0.170 62.120 62.300 -0.017 0.000 1.125 91 V CB -1.393 30.419 31.823 -0.017 0.000 0.774 91 V HN 0.405 nan 8.190 nan 0.000 0.464 92 C N 2.978 122.262 119.300 -0.025 0.000 2.539 92 C HA 0.432 4.892 4.460 -0.000 0.000 0.392 92 C C 1.600 176.575 174.990 -0.024 0.000 1.269 92 C CA 0.621 59.620 59.018 -0.031 0.000 2.250 92 C CB 0.738 28.453 27.740 -0.042 0.000 2.584 92 C HN 0.838 nan 8.230 nan 0.000 0.589 93 D N 0.064 120.449 120.400 -0.024 0.000 2.360 93 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 93 D C 0.591 176.881 176.300 -0.017 0.000 1.047 93 D CA -0.003 53.987 54.000 -0.018 0.000 0.854 93 D CB 0.256 41.046 40.800 -0.016 0.000 0.936 93 D HN 0.747 nan 8.370 nan 0.000 0.514 98 G N 0.246 109.128 108.800 0.137 0.000 2.450 98 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 98 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 98 G C 1.273 176.200 174.900 0.045 0.000 1.130 98 G CA 1.009 46.146 45.100 0.060 0.000 0.760 98 G HN 0.205 nan 8.290 nan 0.000 0.557 99 F N 1.409 121.367 119.950 0.014 0.000 2.039 99 F HA 0.075 4.601 4.527 -0.000 0.000 0.294 99 F C 2.980 178.793 175.800 0.023 0.000 1.130 99 F CA 1.323 59.334 58.000 0.018 0.000 1.189 99 F CB -0.911 38.099 39.000 0.017 0.000 0.983 99 F HN 0.162 nan 8.300 nan 0.000 0.471 100 G N -0.490 108.444 108.800 0.223 0.000 2.505 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 100 G C 1.521 176.470 174.900 0.081 0.000 1.145 100 G CA 1.339 46.514 45.100 0.125 0.000 0.761 100 G HN 0.389 nan 8.290 nan 0.000 0.571 101 E N -0.479 119.760 120.200 0.065 0.000 2.051 101 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 101 E C 1.575 178.188 176.600 0.022 0.000 0.991 101 E CA 0.016 56.437 56.400 0.034 0.000 0.799 101 E CB -0.060 29.652 29.700 0.021 0.000 0.748 101 E HN 0.305 nan 8.360 nan 0.000 0.449 105 A N 1.368 124.206 122.820 0.031 0.000 2.014 105 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 105 A C 1.613 179.209 177.584 0.019 0.000 1.163 105 A CA 1.225 53.270 52.037 0.014 0.000 0.652 105 A CB -0.078 18.923 19.000 0.002 0.000 0.808 105 A HN 0.174 nan 8.150 nan 0.000 0.449 106 E N -0.284 119.947 120.200 0.053 0.000 2.075 106 E HA -0.019 4.330 4.350 -0.000 0.000 0.190 106 E C 2.163 178.874 176.600 0.185 0.000 0.969 106 E CA 1.024 57.486 56.400 0.102 0.000 0.815 106 E CB -0.618 29.153 29.700 0.118 0.000 0.776 106 E HN 0.457 nan 8.360 nan 0.000 0.457 107 S N 1.477 117.275 115.700 0.163 0.000 2.419 107 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 107 S C 1.929 176.635 174.600 0.176 0.000 1.019 107 S CA 1.107 59.425 58.200 0.196 0.000 0.982 107 S CB -0.161 63.112 63.200 0.121 0.000 0.789 107 S HN 0.238 nan 8.310 nan 0.000 0.490 108 L N -0.484 120.787 121.223 0.080 0.000 2.567 108 L HA 0.368 4.707 4.340 -0.000 0.000 0.225 108 L C 1.364 178.204 176.870 -0.051 0.000 1.119 108 L CA 0.947 55.804 54.840 0.029 0.000 0.871 108 L CB -0.460 41.605 42.059 0.010 0.000 1.036 108 L HN -0.101 nan 8.230 nan 0.000 0.459 109 K N -0.319 119.993 120.400 -0.147 0.000 2.280 109 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 109 K C 0.957 177.163 176.600 -0.658 0.000 1.047 109 K CA 1.793 57.800 56.287 -0.467 0.000 0.942 109 K CB -0.168 31.919 32.500 -0.688 0.000 0.739 109 K HN 0.444 nan 8.250 nan 0.000 0.457 110 F N -1.537 118.417 119.950 0.006 0.000 2.581 110 F HA 0.119 4.646 4.527 -0.000 0.000 0.278 110 F C 0.607 176.411 175.800 0.006 0.000 1.000 110 F CA -0.431 57.573 58.000 0.006 0.000 1.230 110 F CB 0.670 39.674 39.000 0.008 0.000 1.008 110 F HN -0.384 nan 8.300 nan 0.000 0.695 111 V N 2.909 122.946 119.914 0.206 0.000 2.239 111 V HA 0.230 4.349 4.120 -0.000 0.000 0.267 111 V C -1.776 174.359 176.094 0.069 0.000 1.056 111 V CA -1.309 61.061 62.300 0.116 0.000 0.830 111 V CB 0.912 32.799 31.823 0.106 0.000 1.090 111 V HN -0.069 nan 8.190 nan 0.000 0.459 112 P HA -0.170 nan 4.420 nan 0.000 0.218 112 P C 1.569 178.883 177.300 0.023 0.000 1.146 112 P CA 1.551 64.663 63.100 0.020 0.000 0.820 112 P CB 0.018 31.724 31.700 0.011 0.000 0.778 113 T N -4.341 110.230 114.554 0.029 0.000 3.215 113 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 113 T C 1.651 176.370 174.700 0.031 0.000 1.149 113 T CA 0.492 62.608 62.100 0.026 0.000 1.042 113 T CB -0.687 68.195 68.868 0.024 0.000 0.966 113 T HN 0.008 nan 8.240 nan 0.000 0.534 114 A N 2.475 125.319 122.820 0.040 0.000 2.070 114 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 114 A C 2.224 179.830 177.584 0.035 0.000 1.159 114 A CA 1.221 53.285 52.037 0.045 0.000 0.656 114 A CB -0.948 18.088 19.000 0.060 0.000 0.800 114 A HN 0.875 nan 8.150 nan 0.000 0.453 115 I N -3.152 117.434 120.570 0.027 0.000 2.850 115 I HA -0.108 4.062 4.170 -0.000 0.000 0.266 115 I C 1.400 177.530 176.117 0.021 0.000 1.257 115 I CA 1.074 62.387 61.300 0.022 0.000 1.465 115 I CB -0.267 37.742 38.000 0.015 0.000 1.091 115 I HN 0.186 nan 8.210 nan 0.000 0.467 116 L N 0.608 121.844 121.223 0.022 0.000 2.558 116 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 116 L C 1.348 178.231 176.870 0.022 0.000 1.128 116 L CA -0.029 54.823 54.840 0.020 0.000 0.868 116 L CB -0.322 41.747 42.059 0.018 0.000 1.006 116 L HN 0.255 nan 8.230 nan 0.000 0.454 117 S N 0.525 116.242 115.700 0.028 0.000 2.523 117 S HA 0.216 4.686 4.470 -0.000 0.000 0.275 117 S C 0.985 175.603 174.600 0.030 0.000 1.281 117 S CA -0.537 57.682 58.200 0.031 0.000 1.050 117 S CB 0.664 63.887 63.200 0.038 0.000 0.937 117 S HN 0.275 nan 8.310 nan 0.000 0.492 118 R N 2.374 122.890 120.500 0.027 0.000 2.426 118 R HA 0.102 4.442 4.340 -0.000 0.000 0.263 118 R C 0.512 176.829 176.300 0.029 0.000 0.961 118 R CA -0.207 55.909 56.100 0.026 0.000 1.086 118 R CB -0.011 30.301 30.300 0.019 0.000 1.186 118 R HN 0.738 nan 8.270 nan 0.000 0.537 119 Q N 0.715 120.537 119.800 0.037 0.000 2.349 119 Q HA 0.060 4.400 4.340 -0.000 0.000 0.287 119 Q C -0.250 175.779 176.000 0.049 0.000 1.044 119 Q CA 0.619 56.448 55.803 0.043 0.000 0.918 119 Q CB 1.091 29.862 28.738 0.056 0.000 1.242 119 Q HN -0.085 nan 8.270 nan 0.000 0.405 120 T N 0.024 114.600 114.554 0.038 0.000 2.647 120 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 120 T C -1.962 172.733 174.700 -0.008 0.000 1.126 120 T CA -0.052 62.069 62.100 0.035 0.000 1.040 120 T CB 1.738 70.618 68.868 0.020 0.000 1.472 120 T HN 0.977 nan 8.240 nan 0.000 0.500 121 A N -0.446 122.336 122.820 -0.063 0.000 2.589 121 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 121 A C -0.268 177.188 177.584 -0.213 0.000 1.062 121 A CA 0.036 51.936 52.037 -0.227 0.000 0.686 121 A CB 1.319 19.982 19.000 -0.562 0.000 1.282 121 A HN 1.497 nan 8.150 nan 0.000 0.404 122 G N -0.606 108.055 108.800 -0.232 0.000 2.606 122 G HA2 0.592 4.552 3.960 -0.000 0.000 0.300 122 G HA3 0.592 4.552 3.960 -0.000 0.000 0.300 122 G C -1.950 172.856 174.900 -0.158 0.000 1.360 122 G CA -0.668 44.331 45.100 -0.167 0.000 0.783 122 G HN 0.859 nan 8.290 nan 0.000 0.484 123 L N 0.635 121.796 121.223 -0.103 0.000 2.313 123 L HA 0.607 4.947 4.340 -0.000 0.000 0.283 123 L C 0.415 177.251 176.870 -0.057 0.000 1.013 123 L CA -0.709 54.082 54.840 -0.082 0.000 0.816 123 L CB 1.979 43.998 42.059 -0.065 0.000 1.236 123 L HN 0.487 nan 8.230 nan 0.000 0.419 124 R N 2.829 123.299 120.500 -0.050 0.000 2.233 124 R HA 0.500 4.839 4.340 -0.000 0.000 0.334 124 R C 0.749 177.031 176.300 -0.029 0.000 1.037 124 R CA 0.597 56.676 56.100 -0.035 0.000 0.920 124 R CB 0.642 30.924 30.300 -0.030 0.000 1.137 124 R HN 0.860 nan 8.270 nan 0.000 0.492 125 G N 4.233 113.018 108.800 -0.026 0.000 2.634 125 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.318 125 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.318 125 G C 0.308 175.191 174.900 -0.028 0.000 1.207 125 G CA 0.714 45.800 45.100 -0.022 0.000 0.987 125 G HN 0.793 nan 8.290 nan 0.000 0.547 126 D N 0.646 121.031 120.400 -0.025 0.000 2.349 126 D HA 0.355 4.995 4.640 -0.000 0.000 0.214 126 D C 0.921 177.200 176.300 -0.034 0.000 1.063 126 D CA 0.842 54.824 54.000 -0.030 0.000 0.847 126 D CB 0.105 40.891 40.800 -0.023 0.000 0.933 126 D HN 0.418 nan 8.370 nan 0.000 0.513 127 S N 0.422 116.102 115.700 -0.034 0.000 2.462 127 S HA 0.422 4.892 4.470 -0.000 0.000 0.294 127 S C -0.518 174.045 174.600 -0.061 0.000 1.144 127 S CA -0.868 57.310 58.200 -0.037 0.000 1.088 127 S CB 1.578 64.764 63.200 -0.023 0.000 1.009 127 S HN 0.249 nan 8.310 nan 0.000 0.484 128 L N 4.668 125.846 121.223 -0.075 0.000 2.276 128 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 128 L C -1.072 175.726 176.870 -0.120 0.000 1.061 128 L CA 0.055 54.819 54.840 -0.126 0.000 0.807 128 L CB 0.102 42.072 42.059 -0.148 0.000 1.177 128 L HN 0.585 nan 8.230 nan 0.000 0.429 129 I N 5.837 126.316 120.570 -0.151 0.000 2.378 129 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 129 I C -0.860 175.157 176.117 -0.167 0.000 0.992 129 I CA -0.751 60.480 61.300 -0.115 0.000 1.154 129 I CB 1.764 39.718 38.000 -0.078 0.000 1.315 129 I HN 0.241 nan 8.210 nan 0.000 0.448 130 V N 5.412 125.263 119.914 -0.104 0.000 2.531 130 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 130 V C -0.276 175.815 176.094 -0.004 0.000 1.034 130 V CA -0.872 61.377 62.300 -0.085 0.000 0.865 130 V CB 1.785 33.591 31.823 -0.029 0.000 0.995 130 V HN 0.706 nan 8.190 nan 0.000 0.424 131 N N 5.109 123.813 118.700 0.007 0.000 2.458 131 N HA 0.610 5.350 4.740 -0.000 0.000 0.270 131 N C -0.961 174.585 175.510 0.060 0.000 1.102 131 N CA -0.434 52.635 53.050 0.031 0.000 0.967 131 N CB 1.104 39.606 38.487 0.025 0.000 1.078 131 N HN 0.507 nan 8.380 nan 0.000 0.471 132 L N 2.677 123.936 121.223 0.060 0.000 2.303 132 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 132 L C -2.060 174.843 176.870 0.055 0.000 1.011 132 L CA -2.137 52.744 54.840 0.068 0.000 0.818 132 L CB 1.804 43.907 42.059 0.073 0.000 1.326 132 L HN 0.348 nan 8.230 nan 0.000 0.435 133 P HA 0.136 nan 4.420 nan 0.000 0.293 133 P C 0.245 177.568 177.300 0.039 0.000 1.304 133 P CA -0.328 62.798 63.100 0.044 0.000 0.767 133 P CB 0.792 32.519 31.700 0.044 0.000 1.247 134 G N -0.617 108.202 108.800 0.032 0.000 2.426 134 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 134 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 134 G C 0.553 175.466 174.900 0.022 0.000 1.156 134 G CA 0.562 45.679 45.100 0.029 0.000 0.802 134 G HN 0.522 nan 8.290 nan 0.000 0.534 135 K N 1.625 122.036 120.400 0.017 0.000 2.297 135 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 135 K C -1.757 174.842 176.600 -0.002 0.000 1.053 135 K CA -2.301 53.990 56.287 0.007 0.000 0.940 135 K CB 1.530 34.034 32.500 0.006 0.000 1.019 135 K HN -0.147 nan 8.250 nan 0.000 0.475 136 P HA -0.273 nan 4.420 nan 0.000 0.216 136 P C 0.484 177.759 177.300 -0.042 0.000 1.154 136 P CA 1.850 64.936 63.100 -0.023 0.000 0.865 136 P CB 0.087 31.771 31.700 -0.027 0.000 0.789 137 K N -0.798 119.570 120.400 -0.055 0.000 2.097 137 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 137 K C 1.988 178.530 176.600 -0.096 0.000 1.049 137 K CA 1.926 58.155 56.287 -0.097 0.000 0.933 137 K CB -0.764 31.665 32.500 -0.120 0.000 0.717 137 K HN -0.072 nan 8.250 nan 0.000 0.442 138 S N 1.064 116.738 115.700 -0.043 0.000 2.345 138 S HA -0.059 4.411 4.470 -0.000 0.000 0.220 138 S C 1.887 176.495 174.600 0.013 0.000 1.031 138 S CA 1.399 59.598 58.200 -0.002 0.000 0.996 138 S CB -0.368 62.848 63.200 0.027 0.000 0.882 138 S HN 0.294 nan 8.310 nan 0.000 0.445 139 I N 1.289 121.866 120.570 0.012 0.000 2.113 139 I HA -0.321 3.848 4.170 -0.000 0.000 0.242 139 I C 2.716 178.841 176.117 0.013 0.000 1.057 139 I CA 1.580 62.892 61.300 0.020 0.000 1.314 139 I CB -0.277 37.729 38.000 0.010 0.000 1.022 139 I HN 0.168 nan 8.210 nan 0.000 0.408 140 R N 0.979 121.466 120.500 -0.022 0.000 2.075 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 140 R C 2.135 178.441 176.300 0.011 0.000 1.126 140 R CA 1.482 57.565 56.100 -0.028 0.000 0.963 140 R CB -0.420 29.838 30.300 -0.070 0.000 0.858 140 R HN 0.248 nan 8.270 nan 0.000 0.435 141 E N -0.093 120.098 120.200 -0.016 0.000 2.085 141 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 141 E C 2.147 178.796 176.600 0.081 0.000 0.994 141 E CA 1.536 57.950 56.400 0.023 0.000 0.801 141 E CB -0.683 29.027 29.700 0.017 0.000 0.743 141 E HN 0.361 nan 8.360 nan 0.000 0.453 142 C N 0.383 119.733 119.300 0.083 0.000 2.429 142 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 142 C C 2.861 177.935 174.990 0.139 0.000 1.262 142 C CA 0.366 59.448 59.018 0.106 0.000 1.733 142 C CB -1.066 26.736 27.740 0.103 0.000 2.010 142 C HN 0.358 nan 8.230 nan 0.000 0.483 143 L N 0.315 121.635 121.223 0.161 0.000 2.156 143 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 143 L C 2.180 179.224 176.870 0.290 0.000 1.095 143 L CA 1.227 56.222 54.840 0.259 0.000 0.770 143 L CB -0.611 41.599 42.059 0.252 0.000 0.914 143 L HN 0.299 nan 8.230 nan 0.000 0.439 144 D N 0.183 120.717 120.400 0.223 0.000 2.144 144 D HA -0.129 4.510 4.640 -0.000 0.000 0.200 144 D C 2.182 178.530 176.300 0.080 0.000 0.978 144 D CA 1.375 55.474 54.000 0.164 0.000 0.833 144 D CB 0.122 40.998 40.800 0.126 0.000 0.961 144 D HN 0.295 nan 8.370 nan 0.000 0.470 145 A N 0.392 123.258 122.820 0.076 0.000 1.897 145 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 145 A C 2.343 179.917 177.584 -0.017 0.000 1.181 145 A CA 1.785 53.837 52.037 0.026 0.000 0.620 145 A CB -0.394 18.624 19.000 0.030 0.000 0.821 145 A HN 0.231 nan 8.150 nan 0.000 0.443 146 V N -4.921 115.005 119.914 0.021 0.000 2.949 146 V HA 0.144 4.264 4.120 -0.000 0.000 0.245 146 V C 2.116 178.206 176.094 -0.006 0.000 1.086 146 V CA 1.058 63.322 62.300 -0.060 0.000 1.097 146 V CB -0.956 30.848 31.823 -0.033 0.000 0.762 146 V HN 0.287 nan 8.190 nan 0.000 0.470 147 F N 2.577 122.503 119.950 -0.041 0.000 2.154 147 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 147 F C -0.176 175.538 175.800 -0.143 0.000 1.087 147 F CA 2.313 60.256 58.000 -0.096 0.000 1.274 147 F CB -1.267 37.592 39.000 -0.235 0.000 1.009 147 F HN 0.278 nan 8.300 nan 0.000 0.485 148 P HA -0.188 nan 4.420 nan 0.000 0.222 148 P C 0.886 178.151 177.300 -0.059 0.000 1.142 148 P CA 1.923 64.995 63.100 -0.048 0.000 0.788 148 P CB -0.258 31.417 31.700 -0.041 0.000 0.767 149 A N -1.866 120.892 122.820 -0.105 0.000 2.169 149 A HA 0.098 4.417 4.320 -0.000 0.000 0.210 149 A C 1.977 179.525 177.584 -0.059 0.000 1.168 149 A CA 0.246 52.252 52.037 -0.052 0.000 0.813 149 A CB -0.944 17.984 19.000 -0.119 0.000 0.861 149 A HN 0.084 nan 8.150 nan 0.000 0.481 150 I N 0.301 120.723 120.570 -0.247 0.000 2.233 150 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 150 I C -0.708 175.216 176.117 -0.321 0.000 1.093 150 I CA 1.012 62.123 61.300 -0.315 0.000 1.380 150 I CB -0.832 36.828 38.000 -0.567 0.000 1.067 150 I HN 0.160 nan 8.210 nan 0.000 0.413 151 P HA -0.229 nan 4.420 nan 0.000 0.216 151 P C 1.545 178.770 177.300 -0.125 0.000 1.150 151 P CA 1.426 64.364 63.100 -0.271 0.000 0.837 151 P CB -0.152 31.387 31.700 -0.269 0.000 0.786 152 Y N -0.276 119.921 120.300 -0.172 0.000 2.207 152 Y HA -0.264 4.286 4.550 -0.000 0.000 0.287 152 Y C 2.482 178.343 175.900 -0.064 0.000 1.156 152 Y CA 1.027 59.065 58.100 -0.103 0.000 1.182 152 Y CB -1.176 37.236 38.460 -0.079 0.000 0.979 152 Y HN 0.007 nan 8.280 nan 0.000 0.521 153 C N 0.009 119.240 119.300 -0.116 0.000 2.446 153 C HA -0.144 4.315 4.460 -0.000 0.000 0.277 153 C C 2.725 177.616 174.990 -0.165 0.000 1.275 153 C CA 1.266 60.194 59.018 -0.149 0.000 1.727 153 C CB -1.507 26.227 27.740 -0.010 0.000 2.010 153 C HN 0.635 nan 8.230 nan 0.000 0.486 154 I N 0.837 121.325 120.570 -0.136 0.000 2.226 154 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 154 I C 2.147 178.203 176.117 -0.101 0.000 1.100 154 I CA 1.758 62.995 61.300 -0.105 0.000 1.374 154 I CB -0.627 37.317 38.000 -0.094 0.000 1.057 154 I HN 0.311 nan 8.210 nan 0.000 0.413 155 D N 1.026 121.352 120.400 -0.123 0.000 2.133 155 D HA -0.081 4.558 4.640 -0.000 0.000 0.195 155 D C 1.200 177.410 176.300 -0.150 0.000 0.997 155 D CA 1.009 54.957 54.000 -0.088 0.000 0.840 155 D CB -0.221 40.543 40.800 -0.061 0.000 0.947 155 D HN 0.184 nan 8.370 nan 0.000 0.452 159 G N 1.796 110.594 108.800 -0.002 0.000 2.525 159 G HA2 0.489 4.449 3.960 -0.000 0.000 0.287 159 G HA3 0.489 4.449 3.960 -0.000 0.000 0.287 159 G C -2.247 172.678 174.900 0.042 0.000 1.350 159 G CA -0.892 44.216 45.100 0.014 0.000 1.039 159 G HN -0.126 nan 8.290 nan 0.000 0.513 160 P HA 0.004 nan 4.420 nan 0.000 0.267 160 P C -1.298 176.071 177.300 0.115 0.000 1.200 160 P CA 0.014 63.170 63.100 0.093 0.000 0.772 160 P CB 0.445 32.199 31.700 0.090 0.000 0.855 161 Y N 3.110 123.426 120.300 0.027 0.000 2.556 161 Y HA 0.261 4.812 4.550 0.001 0.000 0.352 161 Y C -0.406 175.523 175.900 0.048 0.000 1.006 161 Y CA -0.552 57.565 58.100 0.028 0.000 1.277 161 Y CB -0.344 38.131 38.460 0.024 0.000 1.136 161 Y HN 0.071 nan 8.280 nan 0.000 0.523 162 L N 5.311 126.371 121.223 -0.273 0.000 2.305 162 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 162 L C -0.176 176.539 176.870 -0.259 0.000 1.085 162 L CA -0.447 54.306 54.840 -0.145 0.000 0.813 162 L CB 0.970 42.999 42.059 -0.051 0.000 1.157 162 L HN 0.516 nan 8.230 nan 0.000 0.436 163 E N 1.444 121.612 120.200 -0.053 0.000 2.183 163 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 163 E C -1.194 175.431 176.600 0.042 0.000 0.919 163 E CA -0.593 55.804 56.400 -0.005 0.000 0.781 163 E CB 1.686 31.451 29.700 0.109 0.000 1.140 163 E HN 0.608 nan 8.360 nan 0.000 0.402 164 C N 1.788 121.111 119.300 0.039 0.000 2.470 164 C HA 0.319 4.779 4.460 -0.000 0.000 0.341 164 C C 0.383 175.405 174.990 0.053 0.000 1.190 164 C CA -0.899 58.151 59.018 0.053 0.000 1.904 164 C CB 0.834 28.601 27.740 0.045 0.000 2.354 164 C HN 0.806 nan 8.230 nan 0.000 0.509 165 N N 0.988 119.721 118.700 0.056 0.000 2.400 165 N HA -0.000 4.740 4.740 -0.000 0.000 0.267 165 N C 0.703 176.238 175.510 0.041 0.000 1.208 165 N CA -0.087 52.993 53.050 0.051 0.000 0.951 165 N CB 0.591 39.110 38.487 0.054 0.000 1.227 165 N HN 0.655 nan 8.380 nan 0.000 0.488 166 E N 2.935 123.158 120.200 0.037 0.000 2.267 166 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 166 E C 1.656 178.272 176.600 0.027 0.000 0.998 166 E CA 1.261 57.679 56.400 0.030 0.000 0.830 166 E CB -0.020 29.700 29.700 0.034 0.000 0.751 166 E HN 0.683 nan 8.360 nan 0.000 0.491 167 A N 0.804 123.642 122.820 0.030 0.000 2.067 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 167 A C 2.324 179.927 177.584 0.032 0.000 1.156 167 A CA 1.170 53.224 52.037 0.028 0.000 0.683 167 A CB -0.321 18.696 19.000 0.028 0.000 0.808 167 A HN 0.232 nan 8.150 nan 0.000 0.455 168 V N -3.014 116.925 119.914 0.042 0.000 2.521 168 V HA 0.430 4.550 4.120 -0.000 0.000 0.239 168 V C 0.974 177.095 176.094 0.045 0.000 1.053 168 V CA 0.507 62.844 62.300 0.061 0.000 1.073 168 V CB -0.428 31.455 31.823 0.100 0.000 0.746 168 V HN 0.338 nan 8.190 nan 0.000 0.476 169 I N 0.792 121.364 120.570 0.003 0.000 2.619 169 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 169 I C -1.190 174.901 176.117 -0.043 0.000 1.100 169 I CA -0.751 60.500 61.300 -0.082 0.000 1.043 169 I CB 2.184 39.974 38.000 -0.351 0.000 1.239 169 I HN 0.116 nan 8.210 nan 0.000 0.420 170 K N 8.330 128.712 120.400 -0.029 0.000 2.414 170 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 170 K C -2.598 174.013 176.600 0.018 0.000 1.037 170 K CA -1.569 54.721 56.287 0.005 0.000 0.980 170 K CB 0.860 33.371 32.500 0.019 0.000 1.280 170 K HN 0.347 nan 8.250 nan 0.000 0.451 171 P HA 0.123 nan 4.420 nan 0.000 0.278 171 P C -0.953 176.396 177.300 0.080 0.000 1.238 171 P CA -0.453 62.660 63.100 0.022 0.000 0.794 171 P CB 0.548 32.234 31.700 -0.022 0.000 0.955 172 F N 3.360 123.255 119.950 -0.092 0.000 2.405 172 F HA 0.360 4.887 4.527 0.001 0.000 0.355 172 F C 0.473 176.170 175.800 -0.172 0.000 1.121 172 F CA -0.705 57.221 58.000 -0.123 0.000 1.112 172 F CB 0.913 39.825 39.000 -0.147 0.000 1.126 172 F HN 0.158 nan 8.300 nan 0.000 0.481 173 R N 7.315 127.360 120.500 -0.758 0.000 2.335 173 R HA 0.324 4.664 4.340 -0.000 0.000 0.302 173 R C -2.245 173.448 176.300 -1.012 0.000 1.147 173 R CA -1.603 54.077 56.100 -0.699 0.000 1.111 173 R CB 0.568 30.753 30.300 -0.192 0.000 1.122 173 R HN 0.487 nan 8.270 nan 0.000 0.557 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.612 63.100 -0.813 0.000 0.800 174 P CB 0.000 31.348 31.700 -0.586 0.000 0.726