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 1jc5_1_D DATA FIRST_RESID 4 DATA SEQUENCE EDLFICIDHV AYACPDADEA SKYYQETFGW HELHREENPE QGVVEIMMAP DATA SEQUENCE AAKLTEHMTQ VQVMAPLNDE STVAKWLAKH NGRAGLHHMA WRVDDIDAVS DATA SEQUENCE ATLRERGVQL LYDEPKLGTG GNRINFMHPK SGKGVLIELT QYPKN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.575 176.600 -0.041 0.000 1.382 4 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 4 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 5 D N 1.787 122.159 120.400 -0.047 0.000 2.390 5 D HA 0.141 4.780 4.640 -0.002 0.000 0.249 5 D C 0.853 177.072 176.300 -0.135 0.000 1.144 5 D CA 0.379 54.344 54.000 -0.058 0.000 0.880 5 D CB 0.934 41.709 40.800 -0.041 0.000 1.182 5 D HN 0.331 nan 8.370 nan 0.000 0.451 6 L N 1.233 122.312 121.223 -0.241 0.000 2.513 6 L HA 0.145 4.484 4.340 -0.002 0.000 0.222 6 L C 0.125 176.468 176.870 -0.878 0.000 1.096 6 L CA 0.406 54.898 54.840 -0.580 0.000 0.857 6 L CB 0.121 41.697 42.059 -0.805 0.000 1.026 6 L HN 0.197 nan 8.230 nan 0.000 0.469 7 F N -1.057 118.860 119.950 -0.056 0.000 2.507 7 F HA 0.354 4.880 4.527 -0.002 0.000 0.325 7 F C 0.960 176.700 175.800 -0.101 0.000 1.116 7 F CA -0.748 57.199 58.000 -0.087 0.000 0.930 7 F CB 1.220 40.101 39.000 -0.198 0.000 1.146 7 F HN -0.225 nan 8.300 nan 0.000 0.447 8 I N 1.330 121.950 120.570 0.084 0.000 2.333 8 I HA -0.069 4.099 4.170 -0.002 0.000 0.246 8 I C 0.553 176.730 176.117 0.099 0.000 1.106 8 I CA 0.841 62.182 61.300 0.068 0.000 1.411 8 I CB -0.018 37.986 38.000 0.007 0.000 1.082 8 I HN 0.752 nan 8.210 nan 0.000 0.420 9 C N -1.954 117.372 119.300 0.042 0.000 2.959 9 C HA 0.309 4.768 4.460 -0.002 0.000 0.327 9 C C -0.637 174.318 174.990 -0.058 0.000 1.315 9 C CA -1.757 57.249 59.018 -0.019 0.000 1.216 9 C CB 0.018 27.816 27.740 0.095 0.000 1.343 9 C HN 0.077 nan 8.230 nan 0.000 0.454 10 I N 1.993 122.519 120.570 -0.073 0.000 2.505 10 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 10 I C 1.242 177.428 176.117 0.114 0.000 1.104 10 I CA 0.696 62.025 61.300 0.047 0.000 1.387 10 I CB 0.580 38.629 38.000 0.082 0.000 1.404 10 I HN 0.874 nan 8.210 nan 0.000 0.528 11 D N 5.603 126.084 120.400 0.135 0.000 2.084 11 D HA -0.103 4.536 4.640 -0.002 0.000 0.196 11 D C 0.452 176.904 176.300 0.253 0.000 0.985 11 D CA 1.527 55.633 54.000 0.177 0.000 0.826 11 D CB 0.364 41.297 40.800 0.223 0.000 0.978 11 D HN 0.665 nan 8.370 nan 0.000 0.456 12 H N -3.105 116.070 119.070 0.175 0.000 3.014 12 H HA 0.458 5.012 4.556 -0.002 0.000 0.337 12 H C -1.566 173.821 175.328 0.098 0.000 1.320 12 H CA -1.051 55.081 56.048 0.139 0.000 1.128 12 H CB 0.576 30.407 29.762 0.115 0.000 1.862 12 H HN -0.179 nan 8.280 nan 0.000 0.536 13 V N 1.321 121.369 119.914 0.224 0.000 2.357 13 V HA 0.500 4.619 4.120 -0.002 0.000 0.284 13 V C 0.498 176.642 176.094 0.084 0.000 1.018 13 V CA -0.476 61.888 62.300 0.107 0.000 0.841 13 V CB 0.753 32.651 31.823 0.124 0.000 0.991 13 V HN 0.938 nan 8.190 nan 0.000 0.437 14 A N 5.233 127.996 122.820 -0.094 0.000 2.320 14 A HA 0.601 4.920 4.320 -0.002 0.000 0.287 14 A C -0.951 176.594 177.584 -0.066 0.000 1.181 14 A CA -0.185 51.747 52.037 -0.175 0.000 0.831 14 A CB 0.075 18.686 19.000 -0.647 0.000 1.102 14 A HN 0.887 nan 8.150 nan 0.000 0.513 15 Y N 2.935 123.135 120.300 -0.166 0.000 2.328 15 Y HA 0.569 5.118 4.550 -0.002 0.000 0.333 15 Y C 0.017 175.805 175.900 -0.186 0.000 0.958 15 Y CA -1.094 56.922 58.100 -0.140 0.000 1.167 15 Y CB 0.931 39.333 38.460 -0.097 0.000 1.151 15 Y HN 0.839 nan 8.280 nan 0.000 0.470 16 A N 5.537 127.942 122.820 -0.691 0.000 2.309 16 A HA 0.747 5.066 4.320 -0.002 0.000 0.298 16 A C -0.457 176.675 177.584 -0.753 0.000 1.165 16 A CA 0.161 51.791 52.037 -0.678 0.000 0.821 16 A CB -0.418 18.153 19.000 -0.715 0.000 1.102 16 A HN 1.188 nan 8.150 nan 0.000 0.500 17 C N 0.203 119.190 119.300 -0.522 0.000 3.332 17 C HA 0.784 5.243 4.460 -0.002 0.000 0.329 17 C C -2.468 172.443 174.990 -0.132 0.000 1.434 17 C CA -1.193 57.622 59.018 -0.338 0.000 1.314 17 C CB 0.874 28.381 27.740 -0.388 0.000 1.664 17 C HN 0.506 nan 8.230 nan 0.000 0.457 18 P HA 0.104 nan 4.420 nan 0.000 0.221 18 P C -0.251 177.034 177.300 -0.025 0.000 1.155 18 P CA 1.554 64.641 63.100 -0.022 0.000 0.812 18 P CB 0.153 31.853 31.700 -0.000 0.000 0.801 19 D N -1.220 119.165 120.400 -0.024 0.000 2.389 19 D HA 0.322 4.961 4.640 -0.002 0.000 0.256 19 D C 0.853 177.147 176.300 -0.009 0.000 1.239 19 D CA -0.512 53.480 54.000 -0.014 0.000 0.925 19 D CB 1.171 41.971 40.800 0.000 0.000 1.145 19 D HN -0.169 nan 8.370 nan 0.000 0.542 20 A N 3.505 126.308 122.820 -0.027 0.000 1.892 20 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 20 A C 1.688 179.273 177.584 0.001 0.000 1.188 20 A CA 1.463 53.486 52.037 -0.023 0.000 0.631 20 A CB -0.130 18.844 19.000 -0.044 0.000 0.822 20 A HN 0.557 nan 8.150 nan 0.000 0.447 21 D N -0.912 119.488 120.400 -0.000 0.000 2.144 21 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 21 D C 1.900 178.219 176.300 0.031 0.000 0.984 21 D CA 1.436 55.443 54.000 0.010 0.000 0.834 21 D CB -0.266 40.536 40.800 0.004 0.000 0.955 21 D HN 0.730 nan 8.370 nan 0.000 0.465 22 E N 0.546 120.766 120.200 0.033 0.000 2.051 22 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 22 E C 2.038 178.692 176.600 0.090 0.000 0.991 22 E CA 0.915 57.344 56.400 0.049 0.000 0.799 22 E CB 0.074 29.793 29.700 0.031 0.000 0.748 22 E HN 0.139 nan 8.360 nan 0.000 0.449 23 A N 0.496 123.376 122.820 0.100 0.000 1.902 23 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 23 A C 2.303 179.984 177.584 0.162 0.000 1.181 23 A CA 1.844 53.982 52.037 0.168 0.000 0.623 23 A CB -0.784 18.349 19.000 0.223 0.000 0.818 23 A HN 0.330 nan 8.150 nan 0.000 0.443 24 S N -0.607 115.134 115.700 0.068 0.000 2.368 24 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 24 S C 2.109 176.780 174.600 0.117 0.000 1.030 24 S CA 1.697 59.931 58.200 0.057 0.000 0.999 24 S CB -0.273 62.944 63.200 0.028 0.000 0.844 24 S HN 0.459 nan 8.310 nan 0.000 0.459 25 K N 0.282 120.740 120.400 0.098 0.000 2.026 25 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 25 K C 1.878 178.523 176.600 0.075 0.000 1.048 25 K CA 1.462 57.794 56.287 0.075 0.000 0.929 25 K CB -1.110 31.426 32.500 0.059 0.000 0.713 25 K HN 0.618 nan 8.250 nan 0.000 0.439 26 Y N 0.630 120.919 120.300 -0.019 0.000 2.128 26 Y HA -0.307 4.242 4.550 -0.002 0.000 0.284 26 Y C 2.213 177.976 175.900 -0.227 0.000 1.154 26 Y CA 1.563 59.584 58.100 -0.131 0.000 1.149 26 Y CB -0.492 37.891 38.460 -0.128 0.000 0.976 26 Y HN 0.014 nan 8.280 nan 0.000 0.505 27 Y N 0.799 120.995 120.300 -0.174 0.000 2.128 27 Y HA -0.320 4.228 4.550 -0.002 0.000 0.284 27 Y C 2.600 178.443 175.900 -0.095 0.000 1.154 27 Y CA 2.211 60.204 58.100 -0.178 0.000 1.149 27 Y CB -0.740 37.711 38.460 -0.015 0.000 0.976 27 Y HN 0.288 nan 8.280 nan 0.000 0.505 28 Q N -0.334 119.527 119.800 0.102 0.000 2.016 28 Q HA -0.191 4.147 4.340 -0.002 0.000 0.200 28 Q C 2.100 178.058 176.000 -0.069 0.000 0.978 28 Q CA 1.847 57.668 55.803 0.029 0.000 0.833 28 Q CB -0.268 28.485 28.738 0.025 0.000 0.895 28 Q HN 0.554 nan 8.270 nan 0.000 0.427 29 E N -0.105 120.023 120.200 -0.121 0.000 2.072 29 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 29 E C 1.891 178.340 176.600 -0.252 0.000 0.985 29 E CA 1.554 57.861 56.400 -0.155 0.000 0.801 29 E CB 0.072 29.693 29.700 -0.132 0.000 0.750 29 E HN 0.266 nan 8.360 nan 0.000 0.452 30 T N 0.069 114.320 114.554 -0.505 0.000 2.983 30 T HA 0.028 4.377 4.350 -0.002 0.000 0.250 30 T C 1.080 175.552 174.700 -0.380 0.000 1.037 30 T CA 0.526 62.234 62.100 -0.652 0.000 1.142 30 T CB -0.001 68.010 68.868 -1.428 0.000 0.876 30 T HN 0.031 nan 8.240 nan 0.000 0.455 31 F N 0.875 120.621 119.950 -0.340 0.000 2.746 31 F HA 0.429 4.955 4.527 -0.002 0.000 0.297 31 F C 1.969 177.807 175.800 0.064 0.000 1.113 31 F CA -0.737 57.154 58.000 -0.183 0.000 1.367 31 F CB -0.811 37.935 39.000 -0.422 0.000 1.111 31 F HN 0.294 nan 8.300 nan 0.000 0.590 32 G N -0.359 108.535 108.800 0.157 0.000 2.198 32 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 32 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 32 G C 0.025 174.976 174.900 0.086 0.000 1.025 32 G CA -0.134 45.012 45.100 0.077 0.000 0.769 32 G HN 0.195 nan 8.290 nan 0.000 0.507 33 W N 0.044 121.307 121.300 -0.061 0.000 2.166 33 W HA 0.696 5.355 4.660 -0.002 0.000 0.364 33 W C 1.029 177.431 176.519 -0.195 0.000 1.344 33 W CA -0.358 57.002 57.345 0.025 0.000 1.471 33 W CB 0.526 30.159 29.460 0.289 0.000 1.220 33 W HN 0.211 nan 8.180 nan 0.000 0.666 34 H N 0.786 120.049 119.070 0.322 0.000 2.529 34 H HA 0.166 4.721 4.556 -0.002 0.000 0.348 34 H C -0.951 174.491 175.328 0.191 0.000 1.079 34 H CA -0.875 55.288 56.048 0.192 0.000 1.198 34 H CB 1.866 31.683 29.762 0.091 0.000 1.521 34 H HN 0.355 nan 8.280 nan 0.000 0.514 35 E N 3.609 123.951 120.200 0.236 0.000 2.257 35 E HA 0.091 4.440 4.350 -0.002 0.000 0.278 35 E C 0.121 176.813 176.600 0.153 0.000 1.049 35 E CA -0.224 56.276 56.400 0.167 0.000 0.876 35 E CB 0.641 30.404 29.700 0.104 0.000 1.035 35 E HN 0.586 nan 8.360 nan 0.000 0.419 36 L N 3.477 124.788 121.223 0.147 0.000 2.515 36 L HA 0.256 4.594 4.340 -0.002 0.000 0.223 36 L C 0.404 177.375 176.870 0.169 0.000 1.079 36 L CA -0.072 54.846 54.840 0.130 0.000 0.857 36 L CB 0.252 42.375 42.059 0.107 0.000 1.050 36 L HN 0.600 nan 8.230 nan 0.000 0.476 37 H N -0.413 118.668 119.070 0.017 0.000 3.094 37 H HA 0.510 5.065 4.556 -0.002 0.000 0.346 37 H C -1.298 174.024 175.328 -0.010 0.000 1.238 37 H CA -0.804 55.240 56.048 -0.006 0.000 1.209 37 H CB 1.725 31.471 29.762 -0.028 0.000 1.911 37 H HN -0.127 nan 8.280 nan 0.000 0.540 38 R N 3.140 123.377 120.500 -0.439 0.000 2.574 38 R HA 0.455 4.794 4.340 -0.002 0.000 0.288 38 R C -1.478 174.590 176.300 -0.387 0.000 1.004 38 R CA -0.584 55.355 56.100 -0.268 0.000 0.895 38 R CB 1.713 31.919 30.300 -0.157 0.000 1.191 38 R HN 0.782 nan 8.270 nan 0.000 0.444 39 E N 2.422 122.511 120.200 -0.185 0.000 2.343 39 E HA 0.254 4.603 4.350 -0.002 0.000 0.278 39 E C -1.559 175.008 176.600 -0.055 0.000 0.910 39 E CA -0.586 55.744 56.400 -0.116 0.000 0.757 39 E CB 2.125 31.825 29.700 0.000 0.000 1.218 39 E HN 0.558 nan 8.360 nan 0.000 0.435 40 E N 2.232 122.407 120.200 -0.042 0.000 2.210 40 E HA 0.266 4.615 4.350 -0.002 0.000 0.266 40 E C -1.038 175.554 176.600 -0.015 0.000 0.883 40 E CA -0.888 55.495 56.400 -0.028 0.000 0.761 40 E CB 1.597 31.278 29.700 -0.031 0.000 1.156 40 E HN 0.217 nan 8.360 nan 0.000 0.412 41 N N 4.198 122.892 118.700 -0.010 0.000 2.776 41 N HA 0.163 4.902 4.740 -0.002 0.000 0.245 41 N C -1.980 173.526 175.510 -0.006 0.000 1.121 41 N CA -2.274 50.774 53.050 -0.004 0.000 0.852 41 N CB 1.052 39.540 38.487 0.003 0.000 1.142 41 N HN 0.234 nan 8.380 nan 0.000 0.514 42 P HA -0.109 nan 4.420 nan 0.000 0.221 42 P C 0.526 177.824 177.300 -0.004 0.000 1.145 42 P CA 1.036 64.132 63.100 -0.006 0.000 0.795 42 P CB 0.647 32.343 31.700 -0.007 0.000 0.775 43 E N 0.459 120.657 120.200 -0.003 0.000 2.107 43 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 43 E C 2.061 178.661 176.600 -0.000 0.000 0.982 43 E CA 1.022 57.421 56.400 -0.002 0.000 0.809 43 E CB -0.508 29.189 29.700 -0.004 0.000 0.756 43 E HN 0.504 nan 8.360 nan 0.000 0.459 44 Q N -0.498 119.302 119.800 0.001 0.000 2.408 44 Q HA 0.145 4.484 4.340 -0.002 0.000 0.205 44 Q C 0.431 176.432 176.000 0.003 0.000 0.919 44 Q CA 0.430 56.235 55.803 0.004 0.000 0.932 44 Q CB 0.669 29.412 28.738 0.008 0.000 1.058 44 Q HN 0.357 nan 8.270 nan 0.000 0.517 45 G N 1.051 109.850 108.800 -0.001 0.000 2.298 45 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.287 45 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.287 45 G C -0.386 174.509 174.900 -0.009 0.000 1.075 45 G CA 0.196 45.294 45.100 -0.003 0.000 0.960 45 G HN 0.173 nan 8.290 nan 0.000 0.502 46 V N -0.865 119.040 119.914 -0.014 0.000 2.851 46 V HA 0.731 4.850 4.120 -0.002 0.000 0.307 46 V C -0.005 176.071 176.094 -0.030 0.000 1.129 46 V CA -0.621 61.663 62.300 -0.026 0.000 0.932 46 V CB 2.041 33.846 31.823 -0.031 0.000 1.024 46 V HN 0.793 nan 8.190 nan 0.000 0.426 47 V N 3.549 123.438 119.914 -0.041 0.000 2.547 47 V HA 0.719 4.838 4.120 -0.002 0.000 0.299 47 V C -0.542 175.520 176.094 -0.053 0.000 1.040 47 V CA 0.029 62.303 62.300 -0.042 0.000 0.913 47 V CB 1.899 33.697 31.823 -0.042 0.000 0.992 47 V HN 1.043 nan 8.190 nan 0.000 0.449 48 E N 6.035 126.207 120.200 -0.047 0.000 2.256 48 E HA 0.581 4.930 4.350 -0.002 0.000 0.268 48 E C -1.398 175.178 176.600 -0.040 0.000 0.877 48 E CA -0.480 55.891 56.400 -0.049 0.000 0.757 48 E CB 2.556 32.234 29.700 -0.038 0.000 1.183 48 E HN 0.636 nan 8.360 nan 0.000 0.418 49 I N 3.081 123.626 120.570 -0.041 0.000 2.466 49 I HA 0.332 4.501 4.170 -0.002 0.000 0.289 49 I C -0.627 175.487 176.117 -0.005 0.000 1.026 49 I CA -0.991 60.296 61.300 -0.021 0.000 1.078 49 I CB 1.338 39.322 38.000 -0.027 0.000 1.249 49 I HN 0.357 nan 8.210 nan 0.000 0.429 50 M N 6.665 126.291 119.600 0.043 0.000 2.144 50 M HA 0.470 4.949 4.480 -0.002 0.000 0.356 50 M C -0.477 175.894 176.300 0.118 0.000 1.217 50 M CA -0.213 55.124 55.300 0.061 0.000 1.087 50 M CB 1.175 33.816 32.600 0.069 0.000 1.609 50 M HN 0.400 nan 8.290 nan 0.000 0.467 51 M N 2.365 122.066 119.600 0.169 0.000 2.528 51 M HA 0.794 5.273 4.480 -0.002 0.000 0.321 51 M C -0.472 176.123 176.300 0.491 0.000 1.153 51 M CA -0.701 54.795 55.300 0.328 0.000 0.951 51 M CB 1.770 34.542 32.600 0.287 0.000 1.705 51 M HN 0.719 nan 8.290 nan 0.000 0.451 52 A N 3.442 126.533 122.820 0.451 0.000 2.498 52 A HA 0.868 5.187 4.320 -0.002 0.000 0.298 52 A C -2.263 175.112 177.584 -0.348 0.000 1.075 52 A CA -1.124 50.965 52.037 0.086 0.000 0.714 52 A CB 1.637 20.654 19.000 0.028 0.000 1.299 52 A HN 0.605 nan 8.150 nan 0.000 0.407 53 P HA 0.111 nan 4.420 nan 0.000 0.233 53 P C 0.384 177.439 177.300 -0.408 0.000 1.167 53 P CA 1.451 63.755 63.100 -1.326 0.000 0.770 53 P CB 0.342 31.341 31.700 -1.168 0.000 0.837 54 A N -0.940 121.725 122.820 -0.258 0.000 2.498 54 A HA 0.661 4.980 4.320 -0.002 0.000 0.298 54 A C 1.227 178.488 177.584 -0.538 0.000 1.075 54 A CA -0.044 51.814 52.037 -0.298 0.000 0.714 54 A CB 1.103 19.971 19.000 -0.219 0.000 1.299 54 A HN -0.065 nan 8.150 nan 0.000 0.407 55 A N 0.511 122.782 122.820 -0.916 0.000 1.972 55 A HA 0.106 4.424 4.320 -0.002 0.000 0.219 55 A C 0.885 178.309 177.584 -0.266 0.000 1.169 55 A CA 1.258 52.892 52.037 -0.671 0.000 0.635 55 A CB -0.164 18.536 19.000 -0.501 0.000 0.810 55 A HN 0.483 nan 8.150 nan 0.000 0.446 56 K N 0.300 120.573 120.400 -0.211 0.000 2.274 56 K HA 0.556 4.875 4.320 -0.002 0.000 0.262 56 K C -1.026 175.517 176.600 -0.095 0.000 0.961 56 K CA -0.300 55.917 56.287 -0.116 0.000 0.833 56 K CB 1.596 34.042 32.500 -0.089 0.000 1.102 56 K HN 0.249 nan 8.250 nan 0.000 0.436 57 L N 2.550 123.738 121.223 -0.058 0.000 2.349 57 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 57 L C 1.031 177.883 176.870 -0.029 0.000 1.115 57 L CA -0.271 54.548 54.840 -0.036 0.000 0.820 57 L CB 0.759 42.818 42.059 0.000 0.000 1.135 57 L HN 0.684 nan 8.230 nan 0.000 0.445 58 T N -2.175 112.363 114.554 -0.026 0.000 2.902 58 T HA 0.126 4.475 4.350 -0.002 0.000 0.280 58 T C 0.905 175.587 174.700 -0.031 0.000 0.992 58 T CA -0.784 61.304 62.100 -0.019 0.000 1.015 58 T CB 1.706 70.573 68.868 -0.002 0.000 1.044 58 T HN 0.724 nan 8.240 nan 0.000 0.520 59 E N 0.298 120.453 120.200 -0.075 0.000 2.136 59 E HA -0.300 4.049 4.350 -0.002 0.000 0.202 59 E C 0.641 177.031 176.600 -0.349 0.000 1.019 59 E CA 1.825 58.087 56.400 -0.232 0.000 0.819 59 E CB -0.172 29.320 29.700 -0.348 0.000 0.739 59 E HN 0.855 nan 8.360 nan 0.000 0.458 60 H N -1.090 117.972 119.070 -0.014 0.000 2.486 60 H HA 0.266 4.821 4.556 -0.002 0.000 0.284 60 H C -0.342 174.985 175.328 -0.002 0.000 1.103 60 H CA -0.317 55.721 56.048 -0.017 0.000 1.089 60 H CB 0.178 29.922 29.762 -0.029 0.000 1.603 60 H HN 0.099 nan 8.280 nan 0.000 0.557 61 M N 2.181 121.827 119.600 0.077 0.000 2.251 61 M HA 0.093 4.572 4.480 -0.002 0.000 0.346 61 M C -0.501 175.849 176.300 0.083 0.000 1.499 61 M CA 0.078 55.411 55.300 0.055 0.000 1.128 61 M CB 0.264 32.869 32.600 0.009 0.000 1.809 61 M HN 0.102 nan 8.290 nan 0.000 0.464 62 T N 5.494 120.106 114.554 0.098 0.000 2.884 62 T HA 0.214 4.562 4.350 -0.002 0.000 0.298 62 T C -0.234 174.579 174.700 0.188 0.000 0.998 62 T CA -0.243 61.947 62.100 0.149 0.000 1.124 62 T CB 0.721 69.678 68.868 0.149 0.000 0.931 62 T HN 0.672 nan 8.240 nan 0.000 0.531 63 Q N 0.963 120.912 119.800 0.248 0.000 2.240 63 Q HA 0.675 5.014 4.340 -0.002 0.000 0.260 63 Q C -0.929 175.284 176.000 0.355 0.000 1.018 63 Q CA -1.016 54.967 55.803 0.299 0.000 0.898 63 Q CB 1.857 30.732 28.738 0.230 0.000 1.301 63 Q HN 0.347 nan 8.270 nan 0.000 0.469 64 V N 1.460 121.607 119.914 0.389 0.000 2.398 64 V HA 0.194 4.312 4.120 -0.002 0.000 0.286 64 V C -0.633 175.521 176.094 0.100 0.000 1.026 64 V CA -0.480 61.956 62.300 0.226 0.000 0.868 64 V CB 1.546 33.434 31.823 0.107 0.000 0.982 64 V HN 0.632 nan 8.190 nan 0.000 0.443 65 Q N 4.103 123.934 119.800 0.051 0.000 2.368 65 Q HA 0.475 4.814 4.340 -0.002 0.000 0.256 65 Q C -1.261 174.711 176.000 -0.046 0.000 0.980 65 Q CA -0.460 55.310 55.803 -0.056 0.000 0.887 65 Q CB 1.695 30.311 28.738 -0.203 0.000 1.221 65 Q HN 0.600 nan 8.270 nan 0.000 0.458 66 V N 6.708 126.588 119.914 -0.057 0.000 2.408 66 V HA 0.268 4.387 4.120 -0.002 0.000 0.267 66 V C 0.112 176.146 176.094 -0.100 0.000 1.047 66 V CA -0.124 62.152 62.300 -0.040 0.000 0.937 66 V CB 0.627 32.425 31.823 -0.043 0.000 0.999 66 V HN 0.810 nan 8.190 nan 0.000 0.472 67 M N 4.347 123.843 119.600 -0.174 0.000 2.321 67 M HA 0.954 5.433 4.480 -0.002 0.000 0.315 67 M C -0.671 175.507 176.300 -0.203 0.000 1.052 67 M CA -0.550 54.640 55.300 -0.183 0.000 0.936 67 M CB 2.243 34.709 32.600 -0.223 0.000 1.639 67 M HN 0.490 nan 8.290 nan 0.000 0.433 68 A N 3.043 125.784 122.820 -0.133 0.000 2.454 68 A HA 1.007 5.326 4.320 -0.002 0.000 0.302 68 A C -2.948 174.597 177.584 -0.065 0.000 1.079 68 A CA -1.668 50.308 52.037 -0.102 0.000 0.731 68 A CB 1.619 20.573 19.000 -0.077 0.000 1.299 68 A HN 0.653 nan 8.150 nan 0.000 0.413 69 P HA 0.195 nan 4.420 nan 0.000 0.275 69 P C 0.004 177.295 177.300 -0.015 0.000 1.228 69 P CA -0.125 62.965 63.100 -0.017 0.000 0.786 69 P CB 1.300 33.004 31.700 0.007 0.000 0.927 70 L N 2.494 123.710 121.223 -0.011 0.000 2.286 70 L HA 0.151 4.489 4.340 -0.002 0.000 0.203 70 L C 0.869 177.737 176.870 -0.003 0.000 1.068 70 L CA 1.676 56.510 54.840 -0.010 0.000 0.811 70 L CB -0.970 41.082 42.059 -0.011 0.000 0.989 70 L HN 0.549 nan 8.230 nan 0.000 0.467 71 N N -2.845 115.856 118.700 0.001 0.000 2.328 71 N HA 0.176 4.915 4.740 -0.002 0.000 0.299 71 N C -0.385 175.131 175.510 0.011 0.000 1.179 71 N CA -0.598 52.455 53.050 0.005 0.000 0.793 71 N CB 0.368 38.857 38.487 0.005 0.000 1.366 71 N HN -0.126 nan 8.380 nan 0.000 0.493 72 D N -0.221 120.187 120.400 0.012 0.000 2.332 72 D HA -0.019 4.620 4.640 -0.002 0.000 0.244 72 D C -0.224 176.088 176.300 0.021 0.000 1.136 72 D CA 0.726 54.737 54.000 0.018 0.000 0.884 72 D CB 0.129 40.938 40.800 0.014 0.000 0.906 72 D HN 0.594 nan 8.370 nan 0.000 0.520 73 E N -0.285 119.926 120.200 0.019 0.000 2.562 73 E HA 0.014 4.363 4.350 -0.002 0.000 0.214 73 E C 0.483 177.098 176.600 0.025 0.000 0.979 73 E CA -0.126 56.286 56.400 0.020 0.000 1.002 73 E CB 0.622 30.330 29.700 0.014 0.000 1.048 73 E HN 0.073 nan 8.360 nan 0.000 0.488 74 S N -0.554 115.162 115.700 0.027 0.000 2.617 74 S HA 0.101 4.569 4.470 -0.002 0.000 0.269 74 S C 1.566 176.196 174.600 0.049 0.000 1.292 74 S CA 0.014 58.231 58.200 0.028 0.000 1.010 74 S CB 1.351 64.560 63.200 0.016 0.000 0.944 74 S HN 0.190 nan 8.310 nan 0.000 0.536 75 T N -0.702 113.882 114.554 0.050 0.000 2.881 75 T HA -0.110 4.239 4.350 -0.002 0.000 0.270 75 T C 1.565 176.346 174.700 0.135 0.000 1.068 75 T CA 1.276 63.426 62.100 0.083 0.000 1.131 75 T CB -0.842 68.061 68.868 0.060 0.000 0.871 75 T HN 0.429 nan 8.240 nan 0.000 0.479 76 V N 1.864 121.825 119.914 0.078 0.000 2.453 76 V HA 0.035 4.153 4.120 -0.002 0.000 0.247 76 V C 3.271 179.461 176.094 0.160 0.000 1.048 76 V CA 1.379 63.725 62.300 0.076 0.000 1.049 76 V CB -1.423 30.377 31.823 -0.038 0.000 0.672 76 V HN 0.681 nan 8.190 nan 0.000 0.457 77 A N 0.027 122.911 122.820 0.107 0.000 1.898 77 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 77 A C 2.303 179.966 177.584 0.132 0.000 1.181 77 A CA 1.851 53.949 52.037 0.101 0.000 0.620 77 A CB -0.383 18.652 19.000 0.058 0.000 0.819 77 A HN 0.541 nan 8.150 nan 0.000 0.442 78 K N -1.847 118.636 120.400 0.139 0.000 2.057 78 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 78 K C 1.833 178.547 176.600 0.190 0.000 1.050 78 K CA 1.541 57.906 56.287 0.129 0.000 0.935 78 K CB -0.287 32.279 32.500 0.110 0.000 0.715 78 K HN 0.709 nan 8.250 nan 0.000 0.439 79 W N 1.905 123.259 121.300 0.091 0.000 2.355 79 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 79 W C 1.533 178.160 176.519 0.182 0.000 1.206 79 W CA 1.278 58.712 57.345 0.148 0.000 1.284 79 W CB -0.182 29.366 29.460 0.146 0.000 1.145 79 W HN -0.068 nan 8.180 nan 0.000 0.502 80 L N 0.357 121.845 121.223 0.442 0.000 2.046 80 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 80 L C 2.715 179.625 176.870 0.067 0.000 1.077 80 L CA 1.457 56.450 54.840 0.254 0.000 0.747 80 L CB -1.288 40.913 42.059 0.236 0.000 0.896 80 L HN 0.129 nan 8.230 nan 0.000 0.432 81 A N -0.159 122.698 122.820 0.062 0.000 1.930 81 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 81 A C 2.333 179.885 177.584 -0.054 0.000 1.175 81 A CA 1.659 53.701 52.037 0.008 0.000 0.627 81 A CB -0.425 18.584 19.000 0.016 0.000 0.815 81 A HN 0.310 nan 8.150 nan 0.000 0.443 82 K N -1.117 119.235 120.400 -0.079 0.000 2.442 82 K HA -0.156 4.163 4.320 -0.002 0.000 0.198 82 K C 0.199 176.542 176.600 -0.427 0.000 1.042 82 K CA 1.163 57.322 56.287 -0.213 0.000 0.958 82 K CB -0.142 32.228 32.500 -0.217 0.000 0.766 82 K HN 0.657 nan 8.250 nan 0.000 0.474 83 H N -0.335 118.509 119.070 -0.376 0.000 2.475 83 H HA 0.276 4.831 4.556 -0.002 0.000 0.276 83 H C -0.707 174.498 175.328 -0.205 0.000 1.126 83 H CA -0.087 55.732 56.048 -0.381 0.000 1.023 83 H CB 0.100 29.458 29.762 -0.674 0.000 1.669 83 H HN 0.289 nan 8.280 nan 0.000 0.573 84 N N 0.052 118.706 118.700 -0.077 0.000 2.741 84 N HA -0.247 4.492 4.740 -0.002 0.000 0.251 84 N C 1.015 176.521 175.510 -0.008 0.000 1.112 84 N CA 0.252 53.277 53.050 -0.041 0.000 0.750 84 N CB -0.796 37.666 38.487 -0.042 0.000 1.119 84 N HN 0.700 nan 8.380 nan 0.000 0.561 85 G N -0.247 108.557 108.800 0.007 0.000 2.162 85 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.260 85 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.260 85 G C 0.144 175.075 174.900 0.051 0.000 0.976 85 G CA 0.613 45.733 45.100 0.033 0.000 0.655 85 G HN 0.434 nan 8.290 nan 0.000 0.533 86 R N 0.788 121.320 120.500 0.053 0.000 2.298 86 R HA 0.628 4.967 4.340 -0.002 0.000 0.310 86 R C 0.919 177.304 176.300 0.141 0.000 1.068 86 R CA 0.608 56.757 56.100 0.081 0.000 0.957 86 R CB 0.905 31.250 30.300 0.074 0.000 1.003 86 R HN 0.579 nan 8.270 nan 0.000 0.454 87 A N 2.045 124.955 122.820 0.151 0.000 2.407 87 A HA 0.650 4.969 4.320 -0.002 0.000 0.248 87 A C 0.329 178.087 177.584 0.289 0.000 1.082 87 A CA 0.512 52.642 52.037 0.156 0.000 0.785 87 A CB 0.570 19.613 19.000 0.071 0.000 1.020 87 A HN 0.764 nan 8.150 nan 0.000 0.489 88 G N -0.431 108.549 108.800 0.301 0.000 2.451 88 G HA2 0.463 4.422 3.960 -0.002 0.000 0.292 88 G HA3 0.463 4.422 3.960 -0.002 0.000 0.292 88 G C -0.998 174.076 174.900 0.290 0.000 1.427 88 G CA -1.078 44.262 45.100 0.400 0.000 0.792 88 G HN 0.756 nan 8.290 nan 0.000 0.498 89 L N 1.576 122.964 121.223 0.275 0.000 2.601 89 L HA 0.065 4.403 4.340 -0.002 0.000 0.277 89 L C 1.633 178.534 176.870 0.053 0.000 1.219 89 L CA -0.268 54.672 54.840 0.168 0.000 0.915 89 L CB 0.546 42.694 42.059 0.148 0.000 1.160 89 L HN 0.798 nan 8.230 nan 0.000 0.494 90 H N 4.234 123.172 119.070 -0.219 0.000 2.422 90 H HA 0.140 4.694 4.556 -0.002 0.000 0.303 90 H C 0.045 175.343 175.328 -0.050 0.000 1.033 90 H CA 0.835 56.636 56.048 -0.413 0.000 1.335 90 H CB 0.766 30.125 29.762 -0.670 0.000 1.458 90 H HN 0.798 nan 8.280 nan 0.000 0.556 91 H N -1.303 117.828 119.070 0.102 0.000 2.917 91 H HA 0.237 4.792 4.556 -0.002 0.000 0.299 91 H C -1.546 173.820 175.328 0.064 0.000 1.418 91 H CA -0.898 55.197 56.048 0.078 0.000 1.138 91 H CB 1.121 30.979 29.762 0.160 0.000 1.830 91 H HN 0.198 nan 8.280 nan 0.000 0.514 92 M N 1.729 121.393 119.600 0.106 0.000 2.336 92 M HA 0.688 5.167 4.480 -0.002 0.000 0.342 92 M C -1.235 175.022 176.300 -0.072 0.000 1.128 92 M CA -0.502 54.790 55.300 -0.014 0.000 1.016 92 M CB 1.511 34.097 32.600 -0.022 0.000 1.665 92 M HN 0.741 nan 8.290 nan 0.000 0.445 93 A N 4.389 127.113 122.820 -0.160 0.000 2.343 93 A HA 0.750 5.068 4.320 -0.002 0.000 0.316 93 A C -2.163 175.471 177.584 0.083 0.000 1.104 93 A CA -0.497 51.391 52.037 -0.249 0.000 0.768 93 A CB 0.785 19.285 19.000 -0.833 0.000 1.213 93 A HN 0.859 nan 8.150 nan 0.000 0.456 94 W N 1.754 122.970 121.300 -0.139 0.000 2.475 94 W HA 0.517 5.176 4.660 -0.002 0.000 0.317 94 W C 0.513 177.074 176.519 0.069 0.000 1.046 94 W CA -1.139 56.169 57.345 -0.062 0.000 1.215 94 W CB 0.996 30.324 29.460 -0.220 0.000 1.335 94 W HN 0.738 nan 8.180 nan 0.000 0.471 95 R N 2.585 123.235 120.500 0.250 0.000 2.390 95 R HA 0.484 4.822 4.340 -0.002 0.000 0.291 95 R C -0.477 175.901 176.300 0.131 0.000 1.070 95 R CA -0.151 56.014 56.100 0.109 0.000 1.014 95 R CB 0.861 31.112 30.300 -0.081 0.000 1.007 95 R HN 0.388 nan 8.270 nan 0.000 0.466 96 V N 0.545 120.491 119.914 0.053 0.000 2.914 96 V HA 0.281 4.400 4.120 -0.002 0.000 0.314 96 V C 0.148 176.206 176.094 -0.060 0.000 1.084 96 V CA -0.785 61.506 62.300 -0.014 0.000 0.963 96 V CB 1.978 33.789 31.823 -0.020 0.000 1.025 96 V HN 0.836 nan 8.190 nan 0.000 0.432 97 D N 1.025 121.378 120.400 -0.080 0.000 2.162 97 D HA -0.035 4.604 4.640 -0.002 0.000 0.203 97 D C 0.347 176.623 176.300 -0.041 0.000 0.967 97 D CA 1.348 55.309 54.000 -0.066 0.000 0.840 97 D CB 0.373 41.134 40.800 -0.065 0.000 0.972 97 D HN 0.792 nan 8.370 nan 0.000 0.482 98 D N -0.015 120.356 120.400 -0.048 0.000 2.421 98 D HA 0.051 4.690 4.640 -0.002 0.000 0.254 98 D C 0.822 177.105 176.300 -0.029 0.000 1.238 98 D CA -0.426 53.556 54.000 -0.031 0.000 0.919 98 D CB 0.679 41.458 40.800 -0.035 0.000 1.152 98 D HN 0.201 nan 8.370 nan 0.000 0.552 99 I N 2.705 123.272 120.570 -0.005 0.000 2.454 99 I HA -0.196 3.972 4.170 -0.002 0.000 0.254 99 I C 1.077 177.197 176.117 0.004 0.000 1.156 99 I CA 1.097 62.401 61.300 0.006 0.000 1.433 99 I CB 0.440 38.457 38.000 0.028 0.000 1.082 99 I HN 0.271 nan 8.210 nan 0.000 0.432 100 D N 1.083 121.485 120.400 0.004 0.000 2.123 100 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 100 D C 2.203 178.500 176.300 -0.005 0.000 0.976 100 D CA 1.406 55.409 54.000 0.005 0.000 0.831 100 D CB -0.004 40.800 40.800 0.007 0.000 0.974 100 D HN 0.486 nan 8.370 nan 0.000 0.469 101 A N 0.848 123.657 122.820 -0.018 0.000 1.873 101 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 101 A C 2.550 180.109 177.584 -0.042 0.000 1.186 101 A CA 0.976 52.996 52.037 -0.028 0.000 0.616 101 A CB -0.742 18.235 19.000 -0.038 0.000 0.823 101 A HN 0.109 nan 8.150 nan 0.000 0.442 102 V N -0.065 119.811 119.914 -0.064 0.000 2.343 102 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 102 V C 2.796 178.871 176.094 -0.032 0.000 1.051 102 V CA 2.325 64.567 62.300 -0.096 0.000 1.036 102 V CB -0.801 30.920 31.823 -0.170 0.000 0.654 102 V HN 0.548 nan 8.190 nan 0.000 0.451 103 S N 0.025 115.722 115.700 -0.004 0.000 2.368 103 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 103 S C 2.230 176.841 174.600 0.018 0.000 1.030 103 S CA 1.429 59.641 58.200 0.020 0.000 0.999 103 S CB -0.484 62.730 63.200 0.024 0.000 0.844 103 S HN 0.659 nan 8.310 nan 0.000 0.459 104 A N 1.255 124.080 122.820 0.008 0.000 1.883 104 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 104 A C 2.343 179.934 177.584 0.010 0.000 1.186 104 A CA 2.168 54.210 52.037 0.009 0.000 0.624 104 A CB -1.413 17.588 19.000 0.003 0.000 0.822 104 A HN 0.484 nan 8.150 nan 0.000 0.444 105 T N 0.547 115.101 114.554 0.001 0.000 2.746 105 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 105 T C 1.818 176.533 174.700 0.026 0.000 1.039 105 T CA 1.495 63.598 62.100 0.005 0.000 1.142 105 T CB -0.402 68.457 68.868 -0.015 0.000 0.866 105 T HN 0.369 nan 8.240 nan 0.000 0.444 106 L N 0.307 121.553 121.223 0.038 0.000 2.017 106 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 106 L C 2.918 179.820 176.870 0.053 0.000 1.073 106 L CA 1.405 56.285 54.840 0.066 0.000 0.745 106 L CB -0.499 41.616 42.059 0.093 0.000 0.894 106 L HN 0.149 nan 8.230 nan 0.000 0.432 107 R N -0.323 120.201 120.500 0.041 0.000 2.105 107 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 107 R C 2.312 178.633 176.300 0.034 0.000 1.135 107 R CA 1.295 57.417 56.100 0.037 0.000 0.967 107 R CB -0.330 29.988 30.300 0.030 0.000 0.861 107 R HN 0.344 nan 8.270 nan 0.000 0.442 108 E N 1.558 121.776 120.200 0.029 0.000 2.077 108 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 108 E C 1.521 178.139 176.600 0.030 0.000 0.989 108 E CA 1.322 57.737 56.400 0.026 0.000 0.800 108 E CB 0.052 29.764 29.700 0.020 0.000 0.746 108 E HN 0.273 nan 8.360 nan 0.000 0.452 109 R N -0.947 119.575 120.500 0.037 0.000 2.339 109 R HA 0.012 4.351 4.340 -0.002 0.000 0.199 109 R C 1.329 177.655 176.300 0.043 0.000 1.018 109 R CA 0.575 56.700 56.100 0.041 0.000 1.036 109 R CB 0.056 30.387 30.300 0.053 0.000 0.899 109 R HN 0.388 nan 8.270 nan 0.000 0.473 110 G N 0.086 108.911 108.800 0.042 0.000 2.179 110 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 110 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 110 G C 0.203 175.133 174.900 0.050 0.000 0.990 110 G CA -0.181 44.944 45.100 0.042 0.000 0.646 110 G HN 0.116 nan 8.290 nan 0.000 0.517 111 V N 2.081 122.029 119.914 0.057 0.000 2.715 111 V HA 0.406 4.524 4.120 -0.002 0.000 0.299 111 V C 0.546 176.677 176.094 0.063 0.000 1.054 111 V CA -0.046 62.293 62.300 0.064 0.000 1.077 111 V CB 1.603 33.469 31.823 0.072 0.000 0.972 111 V HN 0.383 nan 8.190 nan 0.000 0.484 112 Q N 3.955 123.804 119.800 0.083 0.000 2.274 112 Q HA 0.631 4.970 4.340 -0.002 0.000 0.260 112 Q C -0.982 175.018 176.000 -0.000 0.000 0.974 112 Q CA -0.442 55.419 55.803 0.098 0.000 0.876 112 Q CB 2.543 31.437 28.738 0.260 0.000 1.297 112 Q HN 0.565 nan 8.270 nan 0.000 0.446 113 L N 2.122 123.289 121.223 -0.093 0.000 2.354 113 L HA 0.284 4.623 4.340 -0.002 0.000 0.269 113 L C 1.142 177.788 176.870 -0.374 0.000 1.005 113 L CA -0.676 54.050 54.840 -0.190 0.000 0.819 113 L CB 1.368 43.384 42.059 -0.073 0.000 1.311 113 L HN 0.480 nan 8.230 nan 0.000 0.423 114 L N 2.145 123.085 121.223 -0.471 0.000 1.955 114 L HA -0.076 4.263 4.340 -0.002 0.000 0.213 114 L C 0.128 176.822 176.870 -0.292 0.000 1.072 114 L CA 1.914 56.418 54.840 -0.561 0.000 0.755 114 L CB -0.255 41.371 42.059 -0.722 0.000 0.888 114 L HN 0.349 nan 8.230 nan 0.000 0.432 115 Y N -0.351 119.948 120.300 -0.002 0.000 2.335 115 Y HA 0.197 4.746 4.550 -0.002 0.000 0.323 115 Y C 1.490 177.393 175.900 0.005 0.000 1.224 115 Y CA -1.054 57.055 58.100 0.015 0.000 1.241 115 Y CB 0.092 38.583 38.460 0.052 0.000 1.235 115 Y HN 0.068 nan 8.280 nan 0.000 0.492 116 D N 0.234 120.740 120.400 0.177 0.000 2.234 116 D HA -0.074 4.565 4.640 -0.002 0.000 0.205 116 D C -0.247 176.107 176.300 0.090 0.000 0.962 116 D CA 1.067 55.125 54.000 0.098 0.000 0.855 116 D CB 0.524 41.368 40.800 0.072 0.000 0.951 116 D HN 0.626 nan 8.370 nan 0.000 0.500 117 E N -0.654 119.613 120.200 0.112 0.000 2.340 117 E HA 0.415 4.763 4.350 -0.002 0.000 0.273 117 E C -2.618 174.046 176.600 0.107 0.000 0.891 117 E CA -2.218 54.230 56.400 0.080 0.000 0.757 117 E CB 2.256 31.981 29.700 0.043 0.000 1.231 117 E HN -0.207 nan 8.360 nan 0.000 0.439 118 P HA 0.103 nan 4.420 nan 0.000 0.266 118 P C -1.027 176.300 177.300 0.046 0.000 1.195 118 P CA -0.078 63.081 63.100 0.098 0.000 0.768 118 P CB 0.530 32.268 31.700 0.064 0.000 0.838 119 K N 1.777 122.203 120.400 0.044 0.000 2.166 119 K HA 0.517 4.836 4.320 -0.002 0.000 0.245 119 K C -0.724 175.876 176.600 0.000 0.000 0.967 119 K CA -1.002 55.244 56.287 -0.068 0.000 0.863 119 K CB 0.553 32.888 32.500 -0.274 0.000 1.107 119 K HN 0.252 nan 8.250 nan 0.000 0.436 120 L N 1.574 122.787 121.223 -0.017 0.000 2.367 120 L HA 0.462 4.801 4.340 -0.002 0.000 0.275 120 L C 0.320 177.207 176.870 0.028 0.000 1.129 120 L CA 0.762 55.607 54.840 0.008 0.000 0.839 120 L CB 0.565 42.622 42.059 -0.003 0.000 1.133 120 L HN 0.690 nan 8.230 nan 0.000 0.453 121 G N 2.524 111.353 108.800 0.049 0.000 2.890 121 G HA2 0.513 4.471 3.960 -0.002 0.000 0.189 121 G HA3 0.513 4.471 3.960 -0.002 0.000 0.189 121 G C -0.543 174.384 174.900 0.044 0.000 1.342 121 G CA 0.106 45.249 45.100 0.071 0.000 1.026 121 G HN 0.755 nan 8.290 nan 0.000 0.579 122 T N -3.150 111.430 114.554 0.044 0.000 2.882 122 T HA 0.430 4.778 4.350 -0.002 0.000 0.287 122 T C 1.442 176.127 174.700 -0.026 0.000 1.014 122 T CA 0.898 63.013 62.100 0.025 0.000 1.049 122 T CB 0.982 69.869 68.868 0.032 0.000 1.001 122 T HN 2.185 nan 8.240 nan 0.000 0.525 123 G N 0.318 109.094 108.800 -0.041 0.000 2.200 123 G HA2 0.062 4.021 3.960 -0.002 0.000 0.267 123 G HA3 0.062 4.021 3.960 -0.002 0.000 0.267 123 G C 1.132 175.955 174.900 -0.128 0.000 0.993 123 G CA 0.692 45.695 45.100 -0.161 0.000 0.701 123 G HN 2.434 nan 8.290 nan 0.000 0.524 124 G N -1.612 107.154 108.800 -0.056 0.000 2.175 124 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 124 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 124 G C 0.252 175.144 174.900 -0.014 0.000 0.982 124 G CA 0.487 45.565 45.100 -0.036 0.000 0.641 124 G HN 1.014 nan 8.290 nan 0.000 0.527 125 N N 0.608 119.304 118.700 -0.007 0.000 2.479 125 N HA 0.349 5.088 4.740 -0.002 0.000 0.257 125 N C 0.540 176.089 175.510 0.064 0.000 1.232 125 N CA 0.264 53.347 53.050 0.055 0.000 0.920 125 N CB 0.346 38.889 38.487 0.094 0.000 1.105 125 N HN 0.438 nan 8.380 nan 0.000 0.444 126 R N 1.540 122.088 120.500 0.080 0.000 2.255 126 R HA 0.521 4.860 4.340 -0.002 0.000 0.326 126 R C 0.081 176.422 176.300 0.067 0.000 0.986 126 R CA -0.506 55.632 56.100 0.064 0.000 0.847 126 R CB 0.771 31.104 30.300 0.055 0.000 1.111 126 R HN 0.613 nan 8.270 nan 0.000 0.452 127 I N -1.083 119.527 120.570 0.068 0.000 3.042 127 I HA 0.646 4.814 4.170 -0.002 0.000 0.310 127 I C -0.928 175.233 176.117 0.074 0.000 1.117 127 I CA -1.015 60.297 61.300 0.020 0.000 1.003 127 I CB 2.703 40.694 38.000 -0.015 0.000 1.228 127 I HN 0.395 nan 8.210 nan 0.000 0.443 128 N N 1.412 120.031 118.700 -0.135 0.000 3.020 128 N HA 0.618 5.357 4.740 -0.002 0.000 0.248 128 N C -2.097 173.095 175.510 -0.530 0.000 1.480 128 N CA -0.454 52.545 53.050 -0.085 0.000 0.874 128 N CB 2.221 40.717 38.487 0.015 0.000 1.433 128 N HN 0.612 nan 8.380 nan 0.000 0.530 129 F N 0.573 120.364 119.950 -0.264 0.000 2.565 129 F HA 0.532 5.058 4.527 -0.002 0.000 0.313 129 F C 0.290 175.943 175.800 -0.245 0.000 1.091 129 F CA -0.603 57.236 58.000 -0.269 0.000 0.915 129 F CB 1.707 40.496 39.000 -0.352 0.000 1.208 129 F HN 0.159 nan 8.300 nan 0.000 0.453 130 M N 3.004 122.583 119.600 -0.035 0.000 2.261 130 M HA 0.211 4.690 4.480 -0.002 0.000 0.349 130 M C -0.260 176.051 176.300 0.019 0.000 1.305 130 M CA -0.192 55.086 55.300 -0.038 0.000 1.240 130 M CB -0.210 32.344 32.600 -0.076 0.000 1.394 130 M HN 0.600 nan 8.290 nan 0.000 0.438 131 H N 3.819 122.872 119.070 -0.028 0.000 3.184 131 H HA -0.159 4.396 4.556 -0.002 0.000 0.283 131 H C -1.547 173.757 175.328 -0.040 0.000 0.894 131 H CA -0.347 55.678 56.048 -0.039 0.000 1.391 131 H CB 0.258 30.003 29.762 -0.029 0.000 1.269 131 H HN 0.463 nan 8.280 nan 0.000 0.555 132 P HA -0.324 nan 4.420 nan 0.000 0.222 132 P C 1.172 178.476 177.300 0.006 0.000 1.155 132 P CA 1.746 64.860 63.100 0.024 0.000 0.890 132 P CB 0.254 31.957 31.700 0.005 0.000 0.790 133 K N -1.052 119.342 120.400 -0.009 0.000 2.211 133 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 133 K C 1.898 178.506 176.600 0.013 0.000 1.050 133 K CA 1.174 57.452 56.287 -0.015 0.000 0.945 133 K CB -0.871 31.600 32.500 -0.048 0.000 0.732 133 K HN 0.162 nan 8.250 nan 0.000 0.451 134 S N -0.252 115.472 115.700 0.040 0.000 2.548 134 S HA 0.078 4.547 4.470 -0.002 0.000 0.215 134 S C 1.481 176.088 174.600 0.010 0.000 0.976 134 S CA 0.491 58.716 58.200 0.042 0.000 0.908 134 S CB 0.565 63.809 63.200 0.072 0.000 0.781 134 S HN 0.489 nan 8.310 nan 0.000 0.519 135 G N 0.874 109.668 108.800 -0.009 0.000 3.324 135 G HA2 0.158 4.116 3.960 -0.002 0.000 0.251 135 G HA3 0.158 4.116 3.960 -0.002 0.000 0.251 135 G C -0.122 174.761 174.900 -0.028 0.000 1.072 135 G CA -0.475 44.590 45.100 -0.059 0.000 0.787 135 G HN 0.116 nan 8.290 nan 0.000 0.537 136 K N -0.072 120.326 120.400 -0.003 0.000 3.419 136 K HA -0.206 4.113 4.320 -0.002 0.000 0.272 136 K C 1.412 178.016 176.600 0.008 0.000 0.973 136 K CA 0.973 57.264 56.287 0.007 0.000 0.749 136 K CB -1.909 30.602 32.500 0.018 0.000 1.403 136 K HN 1.296 nan 8.250 nan 0.000 0.456 137 G N -2.122 106.681 108.800 0.004 0.000 2.268 137 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.240 137 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.240 137 G C 0.083 174.994 174.900 0.018 0.000 1.010 137 G CA 0.125 45.232 45.100 0.012 0.000 0.618 137 G HN 0.705 nan 8.290 nan 0.000 0.516 138 V N 1.399 121.316 119.914 0.005 0.000 2.667 138 V HA 0.817 4.936 4.120 -0.002 0.000 0.308 138 V C 0.136 176.215 176.094 -0.025 0.000 1.048 138 V CA -0.830 61.471 62.300 0.003 0.000 0.928 138 V CB 1.628 33.450 31.823 -0.001 0.000 1.004 138 V HN 0.824 nan 8.190 nan 0.000 0.444 139 L N 7.528 128.746 121.223 -0.009 0.000 2.313 139 L HA 0.546 4.885 4.340 -0.002 0.000 0.282 139 L C -0.479 176.369 176.870 -0.037 0.000 1.092 139 L CA 0.581 55.414 54.840 -0.012 0.000 0.831 139 L CB 0.469 42.513 42.059 -0.025 0.000 1.159 139 L HN 0.565 nan 8.230 nan 0.000 0.442 140 I N 5.147 125.643 120.570 -0.123 0.000 2.410 140 I HA 0.341 4.510 4.170 -0.002 0.000 0.286 140 I C -0.166 175.769 176.117 -0.302 0.000 1.009 140 I CA -0.592 60.498 61.300 -0.350 0.000 1.111 140 I CB 1.678 39.239 38.000 -0.732 0.000 1.262 140 I HN 0.631 nan 8.210 nan 0.000 0.443 141 E N 7.089 127.106 120.200 -0.304 0.000 2.313 141 E HA 0.525 4.874 4.350 -0.002 0.000 0.272 141 E C -1.400 174.989 176.600 -0.352 0.000 1.038 141 E CA -0.573 55.511 56.400 -0.527 0.000 0.863 141 E CB 1.291 30.701 29.700 -0.484 0.000 1.060 141 E HN 0.516 nan 8.360 nan 0.000 0.402 142 L N 3.385 124.421 121.223 -0.312 0.000 2.322 142 L HA 0.447 4.786 4.340 -0.002 0.000 0.281 142 L C -0.192 176.652 176.870 -0.043 0.000 1.014 142 L CA -0.666 54.153 54.840 -0.035 0.000 0.815 142 L CB 1.822 43.897 42.059 0.026 0.000 1.247 142 L HN 0.634 nan 8.230 nan 0.000 0.421 143 T N 0.127 114.725 114.554 0.073 0.000 2.921 143 T HA 0.402 4.750 4.350 -0.002 0.000 0.297 143 T C -0.987 173.795 174.700 0.136 0.000 1.013 143 T CA -0.738 61.426 62.100 0.107 0.000 0.990 143 T CB 2.094 71.073 68.868 0.185 0.000 1.023 143 T HN 0.627 nan 8.240 nan 0.000 0.447 144 Q N 2.959 122.844 119.800 0.143 0.000 2.337 144 Q HA 0.400 4.739 4.340 -0.002 0.000 0.266 144 Q C -1.225 174.941 176.000 0.277 0.000 1.023 144 Q CA -0.875 55.009 55.803 0.135 0.000 0.829 144 Q CB 1.283 30.067 28.738 0.077 0.000 1.306 144 Q HN 0.725 nan 8.270 nan 0.000 0.449 145 Y N 3.371 123.685 120.300 0.023 0.000 2.397 145 Y HA 0.162 4.711 4.550 -0.002 0.000 0.335 145 Y C -1.703 174.198 175.900 0.002 0.000 1.213 145 Y CA -2.210 55.895 58.100 0.009 0.000 1.391 145 Y CB -0.207 38.254 38.460 -0.000 0.000 1.293 145 Y HN 0.503 nan 8.280 nan 0.000 0.557 146 P HA -0.032 nan 4.420 nan 0.000 0.267 146 P C -0.527 176.807 177.300 0.057 0.000 1.200 146 P CA -0.072 63.058 63.100 0.051 0.000 0.772 146 P CB 0.831 32.531 31.700 -0.001 0.000 0.855 147 K N 2.546 122.970 120.400 0.040 0.000 2.174 147 K HA 0.340 4.659 4.320 -0.002 0.000 0.275 147 K C 0.331 176.942 176.600 0.019 0.000 1.015 147 K CA -0.187 56.120 56.287 0.032 0.000 0.933 147 K CB 0.549 33.063 32.500 0.024 0.000 1.025 147 K HN 0.523 nan 8.250 nan 0.000 0.463 148 N N 0.000 118.710 118.700 0.017 0.000 1.763 148 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 148 N CA 0.000 53.056 53.050 0.010 0.000 0.885 148 N CB 0.000 38.491 38.487 0.007 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667