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 129l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDTVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.745 176.300 -0.925 0.000 1.140 1 M CA 0.000 54.744 55.300 -0.927 0.000 0.988 1 M CB 0.000 31.555 32.600 -1.742 0.000 1.302 2 N N 1.687 119.937 118.700 -0.750 0.000 2.972 2 N HA 0.504 5.244 4.740 -0.001 0.000 0.262 2 N C -0.093 175.239 175.510 -0.296 0.000 1.478 2 N CA -0.741 52.079 53.050 -0.383 0.000 0.841 2 N CB 0.291 38.719 38.487 -0.097 0.000 1.512 2 N HN 0.585 nan 8.380 nan 0.000 0.548 3 I N -0.381 120.133 120.570 -0.093 0.000 2.264 3 I HA -0.023 4.146 4.170 -0.001 0.000 0.248 3 I C 1.149 177.120 176.117 -0.244 0.000 1.111 3 I CA 1.406 62.604 61.300 -0.169 0.000 1.382 3 I CB -0.579 37.280 38.000 -0.234 0.000 1.060 3 I HN 0.611 nan 8.210 nan 0.000 0.418 4 F N 0.871 120.730 119.950 -0.151 0.000 2.146 4 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 4 F C 2.491 178.325 175.800 0.056 0.000 1.096 4 F CA 1.684 59.626 58.000 -0.098 0.000 1.275 4 F CB -0.596 38.313 39.000 -0.152 0.000 1.008 4 F HN 0.120 nan 8.300 nan 0.000 0.480 5 E N -0.223 120.036 120.200 0.099 0.000 2.077 5 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 5 E C 2.219 178.764 176.600 -0.091 0.000 0.989 5 E CA 1.304 57.697 56.400 -0.012 0.000 0.800 5 E CB -0.273 29.340 29.700 -0.144 0.000 0.746 5 E HN 0.405 nan 8.360 nan 0.000 0.452 6 M N 0.672 120.131 119.600 -0.234 0.000 2.067 6 M HA -0.190 4.290 4.480 -0.001 0.000 0.260 6 M C 2.123 178.341 176.300 -0.137 0.000 1.069 6 M CA 1.535 56.622 55.300 -0.354 0.000 1.117 6 M CB -0.011 32.325 32.600 -0.440 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.232 120.937 121.223 -0.090 0.000 2.141 7 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 7 L C 2.598 179.429 176.870 -0.066 0.000 1.094 7 L CA 1.116 55.901 54.840 -0.091 0.000 0.763 7 L CB -0.544 41.392 42.059 -0.205 0.000 0.908 7 L HN 0.351 nan 8.230 nan 0.000 0.437 8 R N 0.683 121.191 120.500 0.013 0.000 2.120 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 8 R C 2.030 178.304 176.300 -0.043 0.000 1.123 8 R CA 1.529 57.576 56.100 -0.088 0.000 0.975 8 R CB -0.358 29.941 30.300 -0.003 0.000 0.866 8 R HN 0.282 nan 8.270 nan 0.000 0.446 9 I N 0.381 120.963 120.570 0.020 0.000 2.286 9 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 9 I C 1.369 177.536 176.117 0.082 0.000 1.104 9 I CA 1.259 62.600 61.300 0.069 0.000 1.397 9 I CB -0.209 37.889 38.000 0.163 0.000 1.072 9 I HN 0.198 nan 8.210 nan 0.000 0.417 10 D N 0.511 120.977 120.400 0.111 0.000 2.144 10 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 10 D C 2.058 178.400 176.300 0.070 0.000 0.978 10 D CA 1.108 55.178 54.000 0.115 0.000 0.833 10 D CB -0.039 40.858 40.800 0.163 0.000 0.961 10 D HN 0.328 nan 8.370 nan 0.000 0.470 11 E N 0.112 120.328 120.200 0.025 0.000 2.276 11 E HA 0.187 4.536 4.350 -0.001 0.000 0.193 11 E C 1.438 178.035 176.600 -0.005 0.000 0.983 11 E CA 0.513 56.941 56.400 0.046 0.000 0.861 11 E CB 0.621 30.349 29.700 0.048 0.000 0.817 11 E HN 0.198 nan 8.360 nan 0.000 0.485 12 G N 1.706 110.472 108.800 -0.057 0.000 2.645 12 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 12 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 12 G C -0.767 174.063 174.900 -0.117 0.000 1.322 12 G CA 0.003 45.050 45.100 -0.089 0.000 0.898 12 G HN 0.235 nan 8.290 nan 0.000 0.573 13 L N -0.382 120.768 121.223 -0.121 0.000 2.516 13 L HA 0.845 5.184 4.340 -0.001 0.000 0.267 13 L C -0.327 176.476 176.870 -0.111 0.000 0.957 13 L CA -0.576 54.206 54.840 -0.097 0.000 0.860 13 L CB 1.830 43.843 42.059 -0.077 0.000 1.265 13 L HN 0.857 nan 8.230 nan 0.000 0.403 14 R N 5.064 125.511 120.500 -0.089 0.000 2.628 14 R HA 0.552 4.891 4.340 -0.001 0.000 0.288 14 R C 0.026 176.370 176.300 0.073 0.000 0.980 14 R CA -0.729 55.327 56.100 -0.073 0.000 0.891 14 R CB 1.981 32.114 30.300 -0.278 0.000 1.188 14 R HN 0.726 nan 8.270 nan 0.000 0.450 15 L N 1.516 122.772 121.223 0.055 0.000 2.585 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.226 15 L C 0.238 177.164 176.870 0.094 0.000 1.113 15 L CA 0.587 55.470 54.840 0.072 0.000 0.876 15 L CB -0.132 41.950 42.059 0.039 0.000 1.072 15 L HN 0.332 nan 8.230 nan 0.000 0.468 16 K N 0.655 121.130 120.400 0.124 0.000 2.221 16 K HA 0.493 4.812 4.320 -0.001 0.000 0.243 16 K C -0.345 176.384 176.600 0.216 0.000 0.968 16 K CA -1.033 55.332 56.287 0.130 0.000 0.846 16 K CB 2.471 35.031 32.500 0.099 0.000 1.141 16 K HN -0.128 nan 8.250 nan 0.000 0.434 17 I N 2.576 123.237 120.570 0.151 0.000 2.775 17 I HA -0.108 4.061 4.170 -0.001 0.000 0.290 17 I C -0.296 175.973 176.117 0.253 0.000 1.203 17 I CA 0.445 61.833 61.300 0.148 0.000 1.433 17 I CB -0.243 37.783 38.000 0.045 0.000 1.354 17 I HN 0.558 nan 8.210 nan 0.000 0.579 18 Y N 4.235 124.637 120.300 0.170 0.000 2.644 18 Y HA 0.604 5.153 4.550 -0.001 0.000 0.338 18 Y C -1.148 174.849 175.900 0.162 0.000 1.119 18 Y CA -1.641 56.548 58.100 0.149 0.000 1.060 18 Y CB 0.819 39.331 38.460 0.086 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.472 19 K N 2.426 122.915 120.400 0.149 0.000 2.201 19 K HA 0.193 4.512 4.320 -0.001 0.000 0.278 19 K C -0.718 175.920 176.600 0.063 0.000 1.027 19 K CA -0.740 55.522 56.287 -0.043 0.000 0.909 19 K CB 0.937 33.368 32.500 -0.114 0.000 1.062 19 K HN 0.852 nan 8.250 nan 0.000 0.465 20 D N 0.782 121.153 120.400 -0.049 0.000 2.356 20 D HA -0.097 4.542 4.640 -0.001 0.000 0.258 20 D C 1.208 177.506 176.300 -0.003 0.000 1.279 20 D CA -0.095 53.943 54.000 0.063 0.000 1.016 20 D CB -0.042 40.788 40.800 0.050 0.000 1.107 20 D HN 0.565 nan 8.370 nan 0.000 0.544 21 T N -3.309 111.253 114.554 0.014 0.000 2.929 21 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 21 T C 1.094 175.728 174.700 -0.111 0.000 1.085 21 T CA 0.932 63.019 62.100 -0.022 0.000 1.125 21 T CB -0.209 68.669 68.868 0.017 0.000 0.874 21 T HN 0.378 nan 8.240 nan 0.000 0.494 22 E N 0.692 120.756 120.200 -0.227 0.000 2.474 22 E HA 0.256 4.605 4.350 -0.001 0.000 0.195 22 E C 1.496 177.693 176.600 -0.671 0.000 1.039 22 E CA 0.528 56.663 56.400 -0.442 0.000 0.881 22 E CB 0.336 29.656 29.700 -0.634 0.000 0.970 22 E HN 0.728 nan 8.360 nan 0.000 0.486 23 G N 1.423 109.933 108.800 -0.482 0.000 2.137 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.237 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.237 23 G C -0.349 174.279 174.900 -0.453 0.000 1.002 23 G CA -0.044 44.813 45.100 -0.405 0.000 0.702 23 G HN 0.097 nan 8.290 nan 0.000 0.515 24 Y N -0.486 119.690 120.300 -0.205 0.000 2.352 24 Y HA 0.622 5.171 4.550 -0.001 0.000 0.326 24 Y C 0.786 176.522 175.900 -0.273 0.000 1.166 24 Y CA -2.191 55.763 58.100 -0.242 0.000 1.182 24 Y CB 0.485 38.871 38.460 -0.124 0.000 1.216 24 Y HN 0.175 nan 8.280 nan 0.000 0.474 25 Y N 1.297 121.646 120.300 0.082 0.000 2.632 25 Y HA 0.254 4.803 4.550 -0.001 0.000 0.329 25 Y C 0.681 176.495 175.900 -0.143 0.000 1.174 25 Y CA 0.206 58.273 58.100 -0.055 0.000 1.469 25 Y CB 0.121 38.569 38.460 -0.020 0.000 1.242 25 Y HN 0.471 nan 8.280 nan 0.000 0.540 26 T N 4.654 119.098 114.554 -0.183 0.000 2.883 26 T HA 0.711 5.060 4.350 -0.001 0.000 0.296 26 T C -1.201 173.262 174.700 -0.395 0.000 1.117 26 T CA -0.706 61.164 62.100 -0.383 0.000 1.006 26 T CB 2.088 70.537 68.868 -0.697 0.000 1.191 26 T HN 0.523 nan 8.240 nan 0.000 0.508 27 I N -0.337 120.201 120.570 -0.053 0.000 3.102 27 I HA 0.611 4.780 4.170 -0.001 0.000 0.310 27 I C 0.633 176.952 176.117 0.336 0.000 1.246 27 I CA 0.330 61.748 61.300 0.198 0.000 0.979 27 I CB 1.611 39.706 38.000 0.160 0.000 1.267 27 I HN 0.897 nan 8.210 nan 0.000 0.451 28 G N 4.510 113.508 108.800 0.329 0.000 2.561 28 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.289 28 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.289 28 G C -0.057 174.949 174.900 0.177 0.000 1.169 28 G CA 0.338 45.562 45.100 0.206 0.000 0.980 28 G HN 0.749 nan 8.290 nan 0.000 0.550 29 I N 2.736 123.366 120.570 0.100 0.000 2.448 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.284 29 I C 1.366 177.601 176.117 0.198 0.000 1.135 29 I CA 0.621 61.890 61.300 -0.052 0.000 1.207 29 I CB 0.153 37.804 38.000 -0.580 0.000 1.548 29 I HN 1.802 nan 8.210 nan 0.000 0.543 30 G N 2.820 111.816 108.800 0.326 0.000 2.221 30 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.265 30 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.265 30 G C 0.075 175.148 174.900 0.289 0.000 1.041 30 G CA 0.013 45.345 45.100 0.387 0.000 0.807 30 G HN 0.761 nan 8.290 nan 0.000 0.502 31 H N -0.361 118.811 119.070 0.169 0.000 2.846 31 H HA 0.539 5.094 4.556 -0.001 0.000 0.278 31 H C 0.627 175.958 175.328 0.004 0.000 1.117 31 H CA -0.833 55.258 56.048 0.071 0.000 1.406 31 H CB 0.496 30.316 29.762 0.097 0.000 1.445 31 H HN 0.394 nan 8.280 nan 0.000 0.469 32 L N 5.536 126.495 121.223 -0.441 0.000 2.455 32 L HA 0.088 4.427 4.340 -0.001 0.000 0.272 32 L C -0.200 176.480 176.870 -0.317 0.000 1.174 32 L CA 0.456 55.121 54.840 -0.292 0.000 0.869 32 L CB 0.330 42.249 42.059 -0.234 0.000 1.130 32 L HN 0.871 nan 8.230 nan 0.000 0.474 33 L N 3.034 124.194 121.223 -0.105 0.000 2.286 33 L HA 0.283 4.622 4.340 -0.001 0.000 0.203 33 L C 0.758 177.605 176.870 -0.038 0.000 1.068 33 L CA 0.649 55.474 54.840 -0.026 0.000 0.811 33 L CB -0.005 42.087 42.059 0.053 0.000 0.989 33 L HN 0.804 nan 8.230 nan 0.000 0.467 34 T N -1.869 112.671 114.554 -0.023 0.000 2.907 34 T HA 0.181 4.531 4.350 -0.001 0.000 0.344 34 T C -0.422 174.222 174.700 -0.094 0.000 1.675 34 T CA -0.638 61.433 62.100 -0.048 0.000 1.076 34 T CB 1.423 70.306 68.868 0.025 0.000 1.483 34 T HN -0.031 nan 8.240 nan 0.000 0.487 35 K N 0.983 121.238 120.400 -0.242 0.000 2.379 35 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 35 K C 0.981 177.519 176.600 -0.104 0.000 1.031 35 K CA -0.013 55.993 56.287 -0.469 0.000 1.037 35 K CB 0.350 32.443 32.500 -0.678 0.000 0.824 35 K HN 0.505 nan 8.250 nan 0.000 0.516 36 S N 2.477 118.175 115.700 -0.002 0.000 2.562 36 S HA 0.093 4.562 4.470 -0.001 0.000 0.281 36 S C -1.727 172.979 174.600 0.177 0.000 1.333 36 S CA -1.216 57.026 58.200 0.070 0.000 1.052 36 S CB 0.748 63.980 63.200 0.053 0.000 0.884 36 S HN -0.001 nan 8.310 nan 0.000 0.506 37 P HA 0.131 nan 4.420 nan 0.000 0.255 37 P C -0.075 177.406 177.300 0.301 0.000 1.301 37 P CA -0.048 63.171 63.100 0.199 0.000 0.817 37 P CB -0.077 31.687 31.700 0.107 0.000 1.259 38 S N 0.517 116.357 115.700 0.234 0.000 2.457 38 S HA 0.230 4.699 4.470 -0.001 0.000 0.289 38 S C 0.985 175.591 174.600 0.011 0.000 1.163 38 S CA -0.719 57.563 58.200 0.137 0.000 1.078 38 S CB 0.459 63.692 63.200 0.054 0.000 0.987 38 S HN -0.097 nan 8.310 nan 0.000 0.482 39 L N 5.781 126.921 121.223 -0.138 0.000 2.141 39 L HA 0.057 4.396 4.340 -0.001 0.000 0.209 39 L C 1.787 178.490 176.870 -0.278 0.000 1.094 39 L CA 1.809 56.368 54.840 -0.468 0.000 0.763 39 L CB -0.811 41.064 42.059 -0.306 0.000 0.908 39 L HN 0.662 nan 8.230 nan 0.000 0.437 40 N N 0.171 118.790 118.700 -0.135 0.000 2.142 40 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 40 N C 1.871 177.332 175.510 -0.081 0.000 1.023 40 N CA 1.500 54.496 53.050 -0.090 0.000 0.852 40 N CB -0.464 37.995 38.487 -0.046 0.000 0.998 40 N HN 0.479 nan 8.380 nan 0.000 0.424 41 A N 0.797 123.580 122.820 -0.061 0.000 1.978 41 A HA -0.026 4.293 4.320 -0.001 0.000 0.220 41 A C 2.296 179.845 177.584 -0.059 0.000 1.170 41 A CA 1.942 53.956 52.037 -0.037 0.000 0.636 41 A CB -0.714 18.284 19.000 -0.003 0.000 0.810 41 A HN 0.327 nan 8.150 nan 0.000 0.448 42 A N -0.420 122.321 122.820 -0.131 0.000 1.897 42 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 42 A C 2.088 179.608 177.584 -0.108 0.000 1.181 42 A CA 1.752 53.703 52.037 -0.143 0.000 0.620 42 A CB -0.358 18.437 19.000 -0.342 0.000 0.821 42 A HN 0.502 nan 8.150 nan 0.000 0.443 43 K N -0.213 120.110 120.400 -0.128 0.000 2.147 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 43 K C 2.416 178.990 176.600 -0.043 0.000 1.049 43 K CA 1.377 57.616 56.287 -0.079 0.000 0.936 43 K CB -0.136 32.317 32.500 -0.078 0.000 0.722 43 K HN 0.505 nan 8.250 nan 0.000 0.446 44 S N 0.679 116.354 115.700 -0.041 0.000 2.387 44 S HA -0.114 4.355 4.470 -0.001 0.000 0.226 44 S C 1.786 176.380 174.600 -0.010 0.000 1.026 44 S CA 0.955 59.142 58.200 -0.022 0.000 0.972 44 S CB -0.077 63.111 63.200 -0.020 0.000 0.814 44 S HN 0.165 nan 8.310 nan 0.000 0.477 45 E N 1.024 121.220 120.200 -0.008 0.000 2.110 45 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 45 E C 2.037 178.652 176.600 0.026 0.000 0.988 45 E CA 0.826 57.233 56.400 0.012 0.000 0.804 45 E CB -0.647 29.063 29.700 0.017 0.000 0.745 45 E HN 0.502 nan 8.360 nan 0.000 0.458 46 L N 1.885 123.118 121.223 0.017 0.000 1.989 46 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 46 L C 1.503 178.378 176.870 0.009 0.000 1.071 46 L CA 2.033 56.887 54.840 0.023 0.000 0.749 46 L CB -0.607 41.459 42.059 0.012 0.000 0.890 46 L HN -0.075 nan 8.230 nan 0.000 0.431 47 D N -0.516 119.884 120.400 0.000 0.000 2.178 47 D HA -0.207 4.432 4.640 -0.001 0.000 0.202 47 D C 2.125 178.425 176.300 0.000 0.000 0.974 47 D CA 1.276 55.275 54.000 -0.002 0.000 0.841 47 D CB -0.114 40.683 40.800 -0.005 0.000 0.953 47 D HN 0.445 nan 8.370 nan 0.000 0.478 48 K N 0.793 121.195 120.400 0.003 0.000 2.057 48 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 48 K C 1.947 178.551 176.600 0.007 0.000 1.049 48 K CA 1.350 57.640 56.287 0.006 0.000 0.931 48 K CB -0.018 32.487 32.500 0.008 0.000 0.714 48 K HN 0.027 nan 8.250 nan 0.000 0.440 49 A N 0.993 123.819 122.820 0.011 0.000 1.930 49 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 49 A C 1.955 179.525 177.584 -0.023 0.000 1.175 49 A CA 1.118 53.154 52.037 -0.002 0.000 0.627 49 A CB -0.272 18.727 19.000 -0.003 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.438 119.122 120.570 -0.018 0.000 2.852 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.264 50 I C 1.773 177.885 176.117 -0.008 0.000 1.179 50 I CA 1.344 62.635 61.300 -0.016 0.000 1.480 50 I CB -1.426 36.568 38.000 -0.011 0.000 1.111 50 I HN 0.512 nan 8.210 nan 0.000 0.441 51 G N 2.904 111.701 108.800 -0.005 0.000 2.149 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G C 0.361 175.259 174.900 -0.002 0.000 1.018 51 G CA 0.500 45.598 45.100 -0.003 0.000 0.728 51 G HN 0.611 nan 8.290 nan 0.000 0.508 52 R N -1.904 118.594 120.500 -0.002 0.000 2.716 52 R HA 0.495 4.834 4.340 -0.001 0.000 0.271 52 R C -1.179 175.120 176.300 -0.002 0.000 1.028 52 R CA -0.956 55.143 56.100 -0.002 0.000 0.883 52 R CB 0.221 30.520 30.300 -0.001 0.000 1.250 52 R HN -0.008 nan 8.270 nan 0.000 0.465 53 N N 0.912 119.611 118.700 -0.002 0.000 2.402 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.259 53 N C 0.608 176.116 175.510 -0.002 0.000 1.167 53 N CA 0.449 53.497 53.050 -0.003 0.000 0.949 53 N CB 1.373 39.858 38.487 -0.003 0.000 1.212 53 N HN 0.671 nan 8.380 nan 0.000 0.493 54 T N -0.300 114.252 114.554 -0.002 0.000 3.044 54 T HA 0.032 4.382 4.350 -0.001 0.000 0.255 54 T C 0.920 175.621 174.700 0.001 0.000 1.073 54 T CA 0.083 62.183 62.100 0.001 0.000 1.125 54 T CB -0.080 68.790 68.868 0.004 0.000 0.908 54 T HN 0.497 nan 8.240 nan 0.000 0.480 55 N N 0.968 119.665 118.700 -0.004 0.000 2.741 55 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 55 N C 0.907 176.414 175.510 -0.005 0.000 1.115 55 N CA 1.489 54.535 53.050 -0.006 0.000 0.724 55 N CB -1.614 36.871 38.487 -0.003 0.000 1.090 55 N HN 1.213 nan 8.380 nan 0.000 0.558 56 G N -2.793 106.004 108.800 -0.005 0.000 2.143 56 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.249 56 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.249 56 G C -0.129 174.785 174.900 0.024 0.000 0.981 56 G CA 0.381 45.481 45.100 0.000 0.000 0.665 56 G HN 0.905 nan 8.290 nan 0.000 0.528 57 V N 1.466 121.394 119.914 0.023 0.000 2.656 57 V HA 0.813 4.932 4.120 -0.001 0.000 0.307 57 V C 0.475 176.586 176.094 0.028 0.000 1.051 57 V CA -0.382 61.937 62.300 0.031 0.000 0.893 57 V CB 1.930 33.767 31.823 0.025 0.000 0.999 57 V HN 0.719 nan 8.190 nan 0.000 0.426 58 I N 0.803 121.394 120.570 0.035 0.000 3.239 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.314 58 I C 0.241 176.374 176.117 0.026 0.000 1.126 58 I CA -0.669 60.648 61.300 0.028 0.000 0.973 58 I CB 2.447 40.465 38.000 0.031 0.000 1.252 58 I HN 0.643 nan 8.210 nan 0.000 0.463 59 T N -1.582 112.984 114.554 0.021 0.000 2.884 59 T HA 0.335 4.684 4.350 -0.001 0.000 0.277 59 T C 0.775 175.489 174.700 0.023 0.000 0.976 59 T CA -0.475 61.637 62.100 0.019 0.000 0.956 59 T CB 1.627 70.503 68.868 0.013 0.000 1.113 59 T HN 0.861 nan 8.240 nan 0.000 0.554 60 K N 0.044 120.456 120.400 0.019 0.000 2.063 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 60 K C 1.830 178.449 176.600 0.030 0.000 1.048 60 K CA 1.786 58.086 56.287 0.022 0.000 0.928 60 K CB -0.315 32.193 32.500 0.014 0.000 0.713 60 K HN 0.604 nan 8.250 nan 0.000 0.442 61 D N 0.408 120.822 120.400 0.023 0.000 2.117 61 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 61 D C 1.706 178.024 176.300 0.031 0.000 0.987 61 D CA 1.304 55.318 54.000 0.024 0.000 0.829 61 D CB 0.126 40.934 40.800 0.013 0.000 0.961 61 D HN 0.370 nan 8.370 nan 0.000 0.460 62 E N 0.414 120.629 120.200 0.026 0.000 2.106 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 62 E C 2.085 178.706 176.600 0.035 0.000 0.984 62 E CA 0.761 57.174 56.400 0.022 0.000 0.806 62 E CB 0.029 29.737 29.700 0.014 0.000 0.750 62 E HN 0.162 nan 8.360 nan 0.000 0.458 63 A N 1.167 124.017 122.820 0.049 0.000 1.902 63 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 63 A C 1.874 179.536 177.584 0.130 0.000 1.181 63 A CA 1.415 53.496 52.037 0.074 0.000 0.623 63 A CB -0.348 18.690 19.000 0.063 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.694 119.583 120.200 0.130 0.000 2.208 64 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 64 E C 2.001 178.718 176.600 0.196 0.000 0.988 64 E CA 0.968 57.493 56.400 0.209 0.000 0.828 64 E CB -0.041 29.737 29.700 0.131 0.000 0.763 64 E HN 0.637 nan 8.360 nan 0.000 0.478 65 K N 0.891 121.359 120.400 0.114 0.000 2.062 65 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 65 K C 2.075 178.735 176.600 0.099 0.000 1.051 65 K CA 0.633 56.969 56.287 0.082 0.000 0.941 65 K CB 0.059 32.581 32.500 0.036 0.000 0.719 65 K HN 0.070 nan 8.250 nan 0.000 0.440 66 L N 0.349 121.617 121.223 0.076 0.000 2.083 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 66 L C 2.403 179.423 176.870 0.249 0.000 1.083 66 L CA 0.885 55.743 54.840 0.029 0.000 0.752 66 L CB -0.477 41.475 42.059 -0.178 0.000 0.899 66 L HN 0.193 nan 8.230 nan 0.000 0.433 67 F N 1.343 121.390 119.950 0.161 0.000 2.102 67 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 67 F C 2.453 178.450 175.800 0.328 0.000 1.105 67 F CA 1.407 59.578 58.000 0.286 0.000 1.239 67 F CB -0.542 38.617 39.000 0.264 0.000 0.991 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N 0.576 119.442 118.700 0.276 0.000 2.104 68 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 68 N C 1.848 177.451 175.510 0.156 0.000 1.024 68 N CA 1.753 54.918 53.050 0.191 0.000 0.853 68 N CB -0.567 37.973 38.487 0.090 0.000 1.008 68 N HN 0.532 nan 8.380 nan 0.000 0.424 69 Q N 0.345 120.229 119.800 0.141 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.090 177.166 176.000 0.126 0.000 0.978 69 Q CA 1.055 56.922 55.803 0.107 0.000 0.844 69 Q CB -0.015 28.772 28.738 0.081 0.000 0.898 69 Q HN 0.353 nan 8.270 nan 0.000 0.426 70 D N -0.048 120.474 120.400 0.203 0.000 2.178 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 70 D C 1.943 178.373 176.300 0.216 0.000 0.974 70 D CA 0.798 54.927 54.000 0.214 0.000 0.841 70 D CB 0.011 40.987 40.800 0.293 0.000 0.953 70 D HN 0.060 nan 8.370 nan 0.000 0.478 71 V N 1.136 121.140 119.914 0.150 0.000 2.379 71 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 71 V C 2.150 178.234 176.094 -0.018 0.000 1.044 71 V CA 1.543 63.827 62.300 -0.027 0.000 1.036 71 V CB -0.347 31.146 31.823 -0.550 0.000 0.664 71 V HN 0.066 nan 8.190 nan 0.000 0.453 72 D N 0.641 121.054 120.400 0.023 0.000 2.097 72 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 72 D C 2.160 178.465 176.300 0.009 0.000 0.989 72 D CA 1.720 55.734 54.000 0.023 0.000 0.827 72 D CB -0.139 40.689 40.800 0.046 0.000 0.966 72 D HN 0.348 nan 8.370 nan 0.000 0.456 73 A N 0.594 123.428 122.820 0.024 0.000 1.908 73 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 73 A C 2.401 179.977 177.584 -0.012 0.000 1.181 73 A CA 2.534 54.574 52.037 0.006 0.000 0.627 73 A CB -1.065 17.940 19.000 0.009 0.000 0.818 73 A HN 0.327 nan 8.150 nan 0.000 0.445 74 A N -0.500 122.324 122.820 0.008 0.000 1.858 74 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 74 A C 2.245 179.802 177.584 -0.045 0.000 1.190 74 A CA 1.921 53.961 52.037 0.005 0.000 0.617 74 A CB -1.146 17.907 19.000 0.088 0.000 0.827 74 A HN 0.440 nan 8.150 nan 0.000 0.443 75 V N 0.145 120.022 119.914 -0.062 0.000 2.282 75 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 75 V C 2.684 178.681 176.094 -0.163 0.000 1.057 75 V CA 2.446 64.663 62.300 -0.138 0.000 1.032 75 V CB -0.888 30.875 31.823 -0.100 0.000 0.645 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N -0.059 120.385 120.500 -0.093 0.000 2.081 76 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 76 R C 2.507 178.757 176.300 -0.082 0.000 1.131 76 R CA 1.535 57.588 56.100 -0.079 0.000 0.960 76 R CB -0.938 29.337 30.300 -0.042 0.000 0.856 76 R HN 0.614 nan 8.270 nan 0.000 0.436 77 G N 1.310 110.067 108.800 -0.070 0.000 2.446 77 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 77 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 77 G C 1.468 176.320 174.900 -0.079 0.000 1.168 77 G CA 0.709 45.773 45.100 -0.061 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.551 78 I N 0.444 120.945 120.570 -0.116 0.000 2.163 78 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 78 I C 2.612 178.636 176.117 -0.155 0.000 1.085 78 I CA 0.884 62.097 61.300 -0.145 0.000 1.347 78 I CB -0.163 37.678 38.000 -0.266 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N -0.140 120.964 121.223 -0.197 0.000 2.362 79 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 79 L C 2.361 179.184 176.870 -0.078 0.000 1.134 79 L CA 0.880 55.628 54.840 -0.152 0.000 0.807 79 L CB -0.452 41.514 42.059 -0.155 0.000 0.927 79 L HN 0.185 nan 8.230 nan 0.000 0.447 80 R N -0.606 119.853 120.500 -0.068 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.661 176.943 176.300 -0.029 0.000 0.935 80 R CA -0.135 55.940 56.100 -0.041 0.000 1.033 80 R CB 0.127 30.405 30.300 -0.038 0.000 0.964 80 R HN 0.204 nan 8.270 nan 0.000 0.489 81 N N 0.573 119.254 118.700 -0.033 0.000 2.434 81 N HA 0.083 4.822 4.740 -0.001 0.000 0.272 81 N C 0.387 175.893 175.510 -0.007 0.000 1.040 81 N CA 0.087 53.126 53.050 -0.018 0.000 0.956 81 N CB 1.774 40.249 38.487 -0.020 0.000 1.108 81 N HN 0.019 nan 8.380 nan 0.000 0.481 82 A N 4.198 127.017 122.820 -0.002 0.000 2.070 82 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 82 A C 1.852 179.443 177.584 0.011 0.000 1.159 82 A CA 1.404 53.444 52.037 0.005 0.000 0.656 82 A CB 0.011 19.014 19.000 0.004 0.000 0.800 82 A HN 0.715 nan 8.150 nan 0.000 0.453 83 K N -0.753 119.654 120.400 0.012 0.000 2.242 83 K HA 0.292 4.611 4.320 -0.001 0.000 0.200 83 K C 1.628 178.245 176.600 0.028 0.000 1.050 83 K CA 0.463 56.762 56.287 0.019 0.000 0.981 83 K CB -0.052 32.460 32.500 0.021 0.000 0.795 83 K HN 0.461 nan 8.250 nan 0.000 0.477 84 L N 0.205 121.443 121.223 0.025 0.000 2.145 84 L HA 0.043 4.383 4.340 -0.001 0.000 0.201 84 L C 2.318 179.228 176.870 0.066 0.000 1.075 84 L CA 0.759 55.623 54.840 0.040 0.000 0.773 84 L CB -0.350 41.720 42.059 0.018 0.000 0.936 84 L HN 0.067 nan 8.230 nan 0.000 0.451 85 K N 0.840 121.263 120.400 0.037 0.000 2.089 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.619 176.049 176.600 0.113 0.000 1.048 85 K CA 1.871 58.193 56.287 0.058 0.000 0.926 85 K CB -0.800 31.713 32.500 0.021 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.448 86 P HA -0.114 nan 4.420 nan 0.000 0.217 86 P C 1.389 178.742 177.300 0.088 0.000 1.150 86 P CA 0.976 64.119 63.100 0.072 0.000 0.832 86 P CB -0.003 31.722 31.700 0.043 0.000 0.787 87 V N -0.959 119.013 119.914 0.096 0.000 2.261 87 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 87 V C 2.475 178.659 176.094 0.150 0.000 1.047 87 V CA 1.783 64.144 62.300 0.103 0.000 1.015 87 V CB -1.639 30.235 31.823 0.087 0.000 0.642 87 V HN -0.012 nan 8.190 nan 0.000 0.446 88 Y N 1.517 121.847 120.300 0.052 0.000 2.128 88 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 88 Y C 2.411 178.342 175.900 0.052 0.000 1.154 88 Y CA 2.167 60.300 58.100 0.056 0.000 1.149 88 Y CB -0.352 38.132 38.460 0.039 0.000 0.976 88 Y HN 0.299 nan 8.280 nan 0.000 0.505 89 D N -0.800 119.738 120.400 0.230 0.000 2.182 89 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 89 D C 2.372 178.700 176.300 0.047 0.000 0.986 89 D CA 1.609 55.689 54.000 0.133 0.000 0.847 89 D CB -0.422 40.452 40.800 0.123 0.000 0.942 89 D HN 0.504 nan 8.370 nan 0.000 0.467 90 S N -0.695 115.035 115.700 0.051 0.000 2.489 90 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 90 S C 1.035 175.667 174.600 0.054 0.000 0.995 90 S CA -0.087 58.141 58.200 0.046 0.000 0.934 90 S CB -0.089 63.141 63.200 0.050 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.824 124.056 121.223 0.015 0.000 2.416 91 L HA 0.389 4.728 4.340 -0.001 0.000 0.262 91 L C 0.574 177.407 176.870 -0.062 0.000 1.093 91 L CA -0.989 53.864 54.840 0.022 0.000 0.801 91 L CB 0.501 42.551 42.059 -0.015 0.000 1.191 91 L HN 0.360 nan 8.230 nan 0.000 0.459 92 D N -0.857 119.513 120.400 -0.050 0.000 2.398 92 D HA -0.048 4.591 4.640 -0.001 0.000 0.247 92 D C 0.663 176.867 176.300 -0.160 0.000 1.227 92 D CA -0.364 53.581 54.000 -0.093 0.000 0.980 92 D CB 1.123 41.865 40.800 -0.096 0.000 1.106 92 D HN 0.483 nan 8.370 nan 0.000 0.493 93 T N -0.218 114.256 114.554 -0.133 0.000 2.746 93 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 93 T C 1.878 176.473 174.700 -0.175 0.000 1.039 93 T CA 1.169 63.196 62.100 -0.122 0.000 1.142 93 T CB -0.271 68.577 68.868 -0.034 0.000 0.866 93 T HN 0.337 nan 8.240 nan 0.000 0.444 94 V N 1.356 121.099 119.914 -0.284 0.000 2.358 94 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 94 V C 2.687 178.460 176.094 -0.534 0.000 1.047 94 V CA 1.681 63.639 62.300 -0.570 0.000 1.035 94 V CB -0.530 30.832 31.823 -0.768 0.000 0.658 94 V HN 0.414 nan 8.190 nan 0.000 0.452 95 R N -0.210 120.055 120.500 -0.391 0.000 2.148 95 R HA -0.059 4.281 4.340 -0.001 0.000 0.227 95 R C 2.485 178.665 176.300 -0.200 0.000 1.103 95 R CA 0.941 56.862 56.100 -0.299 0.000 0.983 95 R CB -0.293 29.911 30.300 -0.160 0.000 0.874 95 R HN 0.484 nan 8.270 nan 0.000 0.451 96 R N 0.464 120.828 120.500 -0.226 0.000 2.096 96 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 96 R C 2.283 178.533 176.300 -0.084 0.000 1.127 96 R CA 1.379 57.332 56.100 -0.245 0.000 0.968 96 R CB -0.312 29.662 30.300 -0.544 0.000 0.861 96 R HN 0.186 nan 8.270 nan 0.000 0.440 97 A N 1.146 123.886 122.820 -0.133 0.000 1.930 97 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 97 A C 2.344 179.835 177.584 -0.155 0.000 1.175 97 A CA 1.548 53.545 52.037 -0.067 0.000 0.627 97 A CB -0.534 18.507 19.000 0.069 0.000 0.815 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 A N -0.577 122.024 122.820 -0.364 0.000 1.933 98 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 98 A C 2.110 179.474 177.584 -0.367 0.000 1.175 98 A CA 1.658 53.342 52.037 -0.589 0.000 0.628 98 A CB -0.528 17.597 19.000 -1.459 0.000 0.814 98 A HN 0.613 nan 8.150 nan 0.000 0.444 99 L N -0.088 121.073 121.223 -0.103 0.000 2.093 99 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 99 L C 2.186 179.111 176.870 0.092 0.000 1.085 99 L CA 1.537 56.478 54.840 0.169 0.000 0.755 99 L CB -0.365 41.877 42.059 0.306 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.281 120.341 120.570 0.088 0.000 2.226 100 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 100 I C 2.379 178.535 176.117 0.064 0.000 1.100 100 I CA 1.425 62.769 61.300 0.073 0.000 1.374 100 I CB -0.677 37.358 38.000 0.059 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.388 120.098 118.700 0.016 0.000 2.104 101 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 101 N C 1.954 177.525 175.510 0.102 0.000 1.024 101 N CA 1.763 54.840 53.050 0.045 0.000 0.853 101 N CB -0.091 38.409 38.487 0.022 0.000 1.008 101 N HN 0.301 nan 8.380 nan 0.000 0.424 102 M N -0.097 119.509 119.600 0.009 0.000 2.159 102 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 102 M C 2.161 178.418 176.300 -0.073 0.000 1.063 102 M CA 0.969 56.196 55.300 -0.123 0.000 1.110 102 M CB -0.042 32.362 32.600 -0.326 0.000 1.374 102 M HN -0.049 nan 8.290 nan 0.000 0.411 103 V N -0.330 119.584 119.914 -0.001 0.000 2.427 103 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 103 V C 2.063 178.201 176.094 0.072 0.000 1.051 103 V CA 1.640 63.946 62.300 0.010 0.000 1.048 103 V CB -0.716 31.114 31.823 0.012 0.000 0.666 103 V HN 0.367 nan 8.190 nan 0.000 0.456 104 F N 0.759 120.701 119.950 -0.014 0.000 2.134 104 F HA -0.234 4.291 4.527 -0.002 0.000 0.299 104 F C 2.570 178.394 175.800 0.041 0.000 1.097 104 F CA 2.386 60.401 58.000 0.024 0.000 1.264 104 F CB -0.162 38.869 39.000 0.052 0.000 1.001 104 F HN 0.141 nan 8.300 nan 0.000 0.479 105 Q N 0.075 120.062 119.800 0.312 0.000 2.083 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.952 178.005 176.000 0.089 0.000 0.969 105 Q CA 1.951 57.892 55.803 0.230 0.000 0.838 105 Q CB -0.091 28.813 28.738 0.276 0.000 0.900 105 Q HN 0.622 nan 8.270 nan 0.000 0.436 106 M N -2.478 117.138 119.600 0.025 0.000 2.308 106 M HA 0.412 4.891 4.480 -0.001 0.000 0.269 106 M C 0.460 176.752 176.300 -0.015 0.000 1.040 106 M CA 0.510 55.814 55.300 0.006 0.000 1.024 106 M CB 1.349 33.937 32.600 -0.021 0.000 1.465 106 M HN 0.101 nan 8.290 nan 0.000 0.517 107 G N 2.351 111.129 108.800 -0.038 0.000 2.712 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C -0.026 174.854 174.900 -0.034 0.000 1.321 107 G CA 0.073 45.147 45.100 -0.043 0.000 0.813 107 G HN 0.619 nan 8.290 nan 0.000 0.599 108 E N -0.414 119.766 120.200 -0.032 0.000 2.153 108 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 108 E C 2.204 178.799 176.600 -0.009 0.000 0.988 108 E CA 1.994 58.379 56.400 -0.025 0.000 0.811 108 E CB -0.196 29.487 29.700 -0.029 0.000 0.746 108 E HN 0.590 nan 8.360 nan 0.000 0.466 109 T N -0.104 114.448 114.554 -0.003 0.000 2.812 109 T HA -0.027 4.322 4.350 -0.001 0.000 0.264 109 T C 1.748 176.475 174.700 0.044 0.000 1.042 109 T CA 1.095 63.204 62.100 0.015 0.000 1.140 109 T CB -0.457 68.415 68.868 0.008 0.000 0.870 109 T HN 0.399 nan 8.240 nan 0.000 0.445 110 G N 1.181 110.011 108.800 0.050 0.000 2.418 110 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.217 110 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.217 110 G C 1.688 176.685 174.900 0.162 0.000 1.158 110 G CA 0.830 45.998 45.100 0.112 0.000 0.771 110 G HN 0.425 nan 8.290 nan 0.000 0.545 111 V N 1.619 121.543 119.914 0.016 0.000 2.343 111 V HA -0.112 4.007 4.120 -0.001 0.000 0.247 111 V C 3.313 179.446 176.094 0.065 0.000 1.051 111 V CA 1.855 64.108 62.300 -0.079 0.000 1.036 111 V CB -0.878 30.837 31.823 -0.181 0.000 0.654 111 V HN 0.457 nan 8.190 nan 0.000 0.451 112 A N 0.635 123.491 122.820 0.060 0.000 2.076 112 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 112 A C 2.294 179.939 177.584 0.102 0.000 1.160 112 A CA 1.739 53.814 52.037 0.064 0.000 0.653 112 A CB -0.963 18.057 19.000 0.034 0.000 0.801 112 A HN 0.565 nan 8.150 nan 0.000 0.455 113 G N -1.856 107.036 108.800 0.154 0.000 2.534 113 G HA2 0.054 4.013 3.960 -0.001 0.000 0.217 113 G HA3 0.054 4.013 3.960 -0.001 0.000 0.217 113 G C 0.457 175.434 174.900 0.129 0.000 1.128 113 G CA 0.098 45.275 45.100 0.128 0.000 0.784 113 G HN 0.388 nan 8.290 nan 0.000 0.542 114 F N 2.295 122.231 119.950 -0.023 0.000 2.783 114 F HA 0.234 4.760 4.527 -0.003 0.000 0.338 114 F C 2.041 177.825 175.800 -0.026 0.000 1.178 114 F CA -0.489 57.498 58.000 -0.023 0.000 1.343 114 F CB -0.695 38.279 39.000 -0.043 0.000 1.496 114 F HN -0.078 nan 8.300 nan 0.000 0.583 115 T N -0.104 114.506 114.554 0.093 0.000 2.564 115 T HA -0.309 4.040 4.350 -0.001 0.000 0.264 115 T C 2.049 176.769 174.700 0.034 0.000 1.100 115 T CA 2.135 64.263 62.100 0.048 0.000 1.171 115 T CB -0.125 68.752 68.868 0.016 0.000 0.863 115 T HN 0.372 nan 8.240 nan 0.000 0.430 116 N N 0.950 119.663 118.700 0.020 0.000 2.120 116 N HA -0.043 4.697 4.740 -0.001 0.000 0.188 116 N C 2.196 177.716 175.510 0.018 0.000 1.024 116 N CA 1.257 54.312 53.050 0.008 0.000 0.852 116 N CB -0.594 37.889 38.487 -0.007 0.000 1.003 116 N HN 0.320 nan 8.380 nan 0.000 0.424 117 S N 1.387 117.122 115.700 0.059 0.000 2.402 117 S HA 0.052 4.521 4.470 -0.001 0.000 0.229 117 S C 2.187 176.780 174.600 -0.011 0.000 1.021 117 S CA 0.468 58.695 58.200 0.045 0.000 0.974 117 S CB -0.222 63.054 63.200 0.127 0.000 0.800 117 S HN 0.234 nan 8.310 nan 0.000 0.484 118 L N 1.116 122.348 121.223 0.016 0.000 2.046 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 118 L C 2.746 179.601 176.870 -0.025 0.000 1.077 118 L CA 1.357 56.190 54.840 -0.012 0.000 0.747 118 L CB -0.445 41.626 42.059 0.019 0.000 0.896 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.248 120.737 120.500 -0.019 0.000 2.081 119 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 119 R C 2.315 178.577 176.300 -0.063 0.000 1.131 119 R CA 1.473 57.553 56.100 -0.033 0.000 0.960 119 R CB -0.140 30.145 30.300 -0.026 0.000 0.856 119 R HN 0.268 nan 8.270 nan 0.000 0.436 120 M N 0.306 119.866 119.600 -0.066 0.000 2.175 120 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 120 M C 2.128 178.340 176.300 -0.146 0.000 1.063 120 M CA 1.417 56.657 55.300 -0.100 0.000 1.119 120 M CB -0.040 32.518 32.600 -0.070 0.000 1.377 120 M HN 0.195 nan 8.290 nan 0.000 0.415 121 L N -0.625 120.537 121.223 -0.101 0.000 2.056 121 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 121 L C 2.553 179.366 176.870 -0.094 0.000 1.078 121 L CA 1.278 56.084 54.840 -0.057 0.000 0.749 121 L CB -0.542 41.481 42.059 -0.061 0.000 0.901 121 L HN 0.350 nan 8.230 nan 0.000 0.433 122 Q N -0.149 119.609 119.800 -0.070 0.000 2.181 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.205 122 Q C 1.998 177.919 176.000 -0.133 0.000 0.980 122 Q CA 1.517 57.284 55.803 -0.059 0.000 0.862 122 Q CB 0.112 28.828 28.738 -0.036 0.000 0.905 122 Q HN 0.532 nan 8.270 nan 0.000 0.429 123 Q N -0.295 119.391 119.800 -0.189 0.000 2.444 123 Q HA 0.007 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.422 175.344 176.000 -0.390 0.000 0.948 123 Q CA 0.284 55.952 55.803 -0.224 0.000 0.946 123 Q CB 0.457 29.091 28.738 -0.174 0.000 1.027 123 Q HN 0.188 nan 8.270 nan 0.000 0.513 124 K N 0.289 120.286 120.400 -0.672 0.000 3.192 124 K HA -0.180 4.139 4.320 -0.001 0.000 0.278 124 K C -0.624 175.184 176.600 -1.320 0.000 1.164 124 K CA 0.445 55.892 56.287 -1.400 0.000 0.816 124 K CB -1.355 30.594 32.500 -0.918 0.000 1.256 124 K HN 0.231 nan 8.250 nan 0.000 0.497 125 R N 0.433 120.467 120.500 -0.777 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.241 125 R C 0.695 176.866 176.300 -0.215 0.000 1.421 125 R CA -0.288 55.571 56.100 -0.401 0.000 1.444 125 R CB -0.147 30.017 30.300 -0.228 0.000 1.247 125 R HN 0.286 nan 8.270 nan 0.000 0.636 126 W N 0.658 121.950 121.300 -0.013 0.000 2.335 126 W HA -0.182 4.478 4.660 0.000 0.000 0.311 126 W C 1.268 177.791 176.519 0.006 0.000 1.213 126 W CA 0.383 57.727 57.345 -0.002 0.000 1.274 126 W CB -0.005 29.465 29.460 0.017 0.000 1.148 126 W HN 0.354 nan 8.180 nan 0.000 0.498 127 D N 0.151 120.678 120.400 0.212 0.000 2.144 127 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 127 D C 1.760 178.108 176.300 0.080 0.000 0.978 127 D CA 1.416 55.494 54.000 0.130 0.000 0.833 127 D CB -0.479 40.380 40.800 0.097 0.000 0.961 127 D HN 0.285 nan 8.370 nan 0.000 0.470 128 E N 0.514 120.742 120.200 0.047 0.000 2.072 128 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 128 E C 2.107 178.725 176.600 0.029 0.000 0.985 128 E CA 0.973 57.384 56.400 0.019 0.000 0.801 128 E CB -0.068 29.622 29.700 -0.015 0.000 0.750 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.467 124.312 122.820 0.042 0.000 1.933 129 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 129 A C 2.384 180.011 177.584 0.072 0.000 1.175 129 A CA 1.707 53.766 52.037 0.037 0.000 0.628 129 A CB -0.667 18.353 19.000 0.033 0.000 0.814 129 A HN 0.294 nan 8.150 nan 0.000 0.444 130 A N -0.801 122.084 122.820 0.109 0.000 1.930 130 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 130 A C 2.211 179.838 177.584 0.071 0.000 1.175 130 A CA 1.667 53.780 52.037 0.127 0.000 0.627 130 A CB -0.730 18.355 19.000 0.141 0.000 0.815 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 V N 0.900 120.838 119.914 0.041 0.000 2.379 131 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 131 V C 2.479 178.568 176.094 -0.009 0.000 1.044 131 V CA 1.995 64.292 62.300 -0.005 0.000 1.036 131 V CB -0.801 31.019 31.823 -0.005 0.000 0.664 131 V HN 0.741 nan 8.190 nan 0.000 0.453 132 N N 0.269 118.983 118.700 0.024 0.000 2.142 132 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 132 N C 1.894 177.460 175.510 0.093 0.000 1.023 132 N CA 1.352 54.422 53.050 0.034 0.000 0.852 132 N CB -0.064 38.444 38.487 0.035 0.000 0.998 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 L N 0.895 122.221 121.223 0.172 0.000 2.131 133 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 133 L C 2.506 179.571 176.870 0.324 0.000 1.092 133 L CA 1.095 56.160 54.840 0.374 0.000 0.759 133 L CB -0.346 41.978 42.059 0.441 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.349 122.479 122.820 0.014 0.000 2.067 134 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 134 A C 1.266 178.665 177.584 -0.308 0.000 1.158 134 A CA 0.828 52.602 52.037 -0.439 0.000 0.661 134 A CB -0.275 18.250 19.000 -0.791 0.000 0.801 134 A HN 0.293 nan 8.150 nan 0.000 0.452 135 K N 1.803 122.153 120.400 -0.082 0.000 2.307 135 K HA 0.274 4.594 4.320 -0.001 0.000 0.240 135 K C -0.676 175.944 176.600 0.032 0.000 1.214 135 K CA 0.236 56.504 56.287 -0.033 0.000 1.149 135 K CB -0.105 32.374 32.500 -0.035 0.000 1.668 135 K HN 0.476 nan 8.250 nan 0.000 0.314 136 S N -0.812 114.962 115.700 0.123 0.000 2.547 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 136 S C 0.512 175.255 174.600 0.238 0.000 1.150 136 S CA -1.190 57.112 58.200 0.170 0.000 0.850 136 S CB 1.978 65.410 63.200 0.387 0.000 1.118 136 S HN 0.520 nan 8.310 nan 0.000 0.461 137 R N -0.087 120.534 120.500 0.201 0.000 2.105 137 R HA -0.133 4.207 4.340 -0.001 0.000 0.239 137 R C 1.846 178.316 176.300 0.284 0.000 1.135 137 R CA 2.089 58.310 56.100 0.201 0.000 0.967 137 R CB -0.464 29.935 30.300 0.165 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.442 138 W N 0.611 122.043 121.300 0.219 0.000 2.304 138 W HA -0.323 4.337 4.660 0.000 0.000 0.315 138 W C 1.850 178.512 176.519 0.238 0.000 1.233 138 W CA 2.041 59.537 57.345 0.250 0.000 1.261 138 W CB -0.856 28.832 29.460 0.381 0.000 1.150 138 W HN 0.237 nan 8.180 nan 0.000 0.494 139 Y N 1.306 121.567 120.300 -0.065 0.000 2.263 139 Y HA -0.120 4.430 4.550 -0.001 0.000 0.292 139 Y C 2.357 178.156 175.900 -0.169 0.000 1.130 139 Y CA 2.317 60.223 58.100 -0.323 0.000 1.179 139 Y CB -0.838 37.545 38.460 -0.129 0.000 0.998 139 Y HN -0.084 nan 8.280 nan 0.000 0.532 140 N N -0.106 118.670 118.700 0.128 0.000 2.244 140 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 140 N C 1.493 176.969 175.510 -0.057 0.000 1.016 140 N CA 1.172 54.244 53.050 0.036 0.000 0.866 140 N CB -0.024 38.532 38.487 0.115 0.000 0.980 140 N HN 0.494 nan 8.380 nan 0.000 0.430 141 Q N -0.210 119.571 119.800 -0.031 0.000 2.165 141 Q HA 0.037 4.377 4.340 -0.001 0.000 0.197 141 Q C 0.665 176.612 176.000 -0.089 0.000 0.952 141 Q CA 0.941 56.726 55.803 -0.031 0.000 0.848 141 Q CB -0.152 28.610 28.738 0.041 0.000 0.931 141 Q HN 0.383 nan 8.270 nan 0.000 0.470 142 T N -1.324 113.137 114.554 -0.156 0.000 3.401 142 T HA 0.310 4.659 4.350 -0.001 0.000 0.341 142 T C -2.309 172.163 174.700 -0.379 0.000 1.674 142 T CA -1.625 60.361 62.100 -0.191 0.000 1.600 142 T CB 1.375 70.192 68.868 -0.084 0.000 0.974 142 T HN -0.082 nan 8.240 nan 0.000 0.672 143 P HA -0.055 nan 4.420 nan 0.000 0.217 143 P C 1.197 178.216 177.300 -0.469 0.000 1.151 143 P CA 0.948 63.648 63.100 -0.667 0.000 0.828 143 P CB 0.245 31.545 31.700 -0.666 0.000 0.788 144 N N -0.058 118.469 118.700 -0.289 0.000 2.171 144 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 144 N C 2.002 177.400 175.510 -0.186 0.000 1.021 144 N CA 0.870 53.794 53.050 -0.211 0.000 0.854 144 N CB -0.702 37.697 38.487 -0.147 0.000 0.994 144 N HN 0.181 nan 8.380 nan 0.000 0.426 145 R N 0.983 121.387 120.500 -0.159 0.000 2.073 145 R HA -0.017 4.322 4.340 -0.001 0.000 0.234 145 R C 2.037 178.274 176.300 -0.105 0.000 1.134 145 R CA 1.470 57.527 56.100 -0.073 0.000 0.952 145 R CB -0.250 30.064 30.300 0.023 0.000 0.850 145 R HN 0.145 nan 8.270 nan 0.000 0.433 146 A N 1.411 124.006 122.820 -0.376 0.000 1.908 146 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 146 A C 2.005 179.457 177.584 -0.219 0.000 1.181 146 A CA 1.732 53.347 52.037 -0.703 0.000 0.627 146 A CB -0.436 17.698 19.000 -1.443 0.000 0.818 146 A HN 0.376 nan 8.150 nan 0.000 0.445 147 K N -0.651 119.654 120.400 -0.158 0.000 2.063 147 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 147 K C 2.310 178.908 176.600 -0.003 0.000 1.048 147 K CA 1.518 57.802 56.287 -0.006 0.000 0.928 147 K CB -0.227 32.244 32.500 -0.049 0.000 0.713 147 K HN 0.439 nan 8.250 nan 0.000 0.442 148 R N 0.458 120.915 120.500 -0.070 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 148 R C 2.373 178.712 176.300 0.064 0.000 1.134 148 R CA 1.342 57.366 56.100 -0.126 0.000 0.952 148 R CB -0.489 29.575 30.300 -0.393 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.392 121.417 119.914 0.185 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 149 V C 2.284 178.512 176.094 0.223 0.000 1.047 149 V CA 1.588 64.029 62.300 0.234 0.000 1.035 149 V CB -0.402 31.666 31.823 0.408 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N 0.092 120.870 120.570 0.345 0.000 2.163 150 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 150 I C 2.566 178.831 176.117 0.246 0.000 1.085 150 I CA 1.962 63.491 61.300 0.383 0.000 1.347 150 I CB -0.597 37.591 38.000 0.312 0.000 1.044 150 I HN 0.293 nan 8.210 nan 0.000 0.408 151 T N -0.104 114.532 114.554 0.137 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 151 T C 1.866 176.582 174.700 0.028 0.000 1.044 151 T CA 1.932 64.075 62.100 0.072 0.000 1.139 151 T CB -0.282 68.605 68.868 0.031 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.513 116.074 114.554 0.012 0.000 2.746 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 152 T C 1.527 176.116 174.700 -0.185 0.000 1.039 152 T CA 0.958 62.979 62.100 -0.131 0.000 1.142 152 T CB -0.417 68.346 68.868 -0.176 0.000 0.866 152 T HN 0.262 nan 8.240 nan 0.000 0.444 153 F N 1.271 121.157 119.950 -0.107 0.000 2.186 153 F HA 0.135 4.662 4.527 -0.001 0.000 0.299 153 F C 2.527 178.170 175.800 -0.262 0.000 1.090 153 F CA 0.437 58.329 58.000 -0.181 0.000 1.307 153 F CB -0.413 38.590 39.000 0.004 0.000 1.019 153 F HN -0.021 nan 8.300 nan 0.000 0.489 154 R N -0.075 120.484 120.500 0.098 0.000 2.081 154 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 154 R C 2.106 178.330 176.300 -0.126 0.000 1.131 154 R CA 2.074 58.202 56.100 0.047 0.000 0.960 154 R CB -0.342 30.017 30.300 0.099 0.000 0.856 154 R HN 0.401 nan 8.270 nan 0.000 0.436 155 T N -4.339 110.119 114.554 -0.161 0.000 3.040 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 155 T C 1.348 175.872 174.700 -0.295 0.000 1.064 155 T CA 0.501 62.490 62.100 -0.184 0.000 1.110 155 T CB 0.446 69.252 68.868 -0.103 0.000 0.921 155 T HN 0.374 nan 8.240 nan 0.000 0.480 156 G N 1.996 110.556 108.800 -0.399 0.000 2.179 156 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G C 0.232 174.901 174.900 -0.384 0.000 1.010 156 G CA 0.829 45.666 45.100 -0.440 0.000 0.736 156 G HN 1.239 nan 8.290 nan 0.000 0.513 157 T N -4.742 109.608 114.554 -0.339 0.000 2.907 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 157 T C 0.372 174.889 174.700 -0.304 0.000 1.066 157 T CA -0.564 61.363 62.100 -0.288 0.000 1.012 157 T CB 1.400 70.209 68.868 -0.099 0.000 1.184 157 T HN 0.285 nan 8.240 nan 0.000 0.522 158 W N 0.304 121.607 121.300 0.006 0.000 3.325 158 W HA 0.246 4.906 4.660 -0.001 0.000 0.370 158 W C 0.898 177.480 176.519 0.105 0.000 1.169 158 W CA -0.579 56.805 57.345 0.064 0.000 1.874 158 W CB 0.166 29.643 29.460 0.029 0.000 1.076 158 W HN 0.733 nan 8.180 nan 0.000 0.684 159 D N 0.713 121.237 120.400 0.207 0.000 2.228 159 D HA -0.213 4.426 4.640 -0.001 0.000 0.203 159 D C 2.163 178.535 176.300 0.119 0.000 0.988 159 D CA 1.549 55.635 54.000 0.144 0.000 0.864 159 D CB -0.472 40.368 40.800 0.068 0.000 0.928 159 D HN 0.243 nan 8.370 nan 0.000 0.469 160 A N -0.204 122.682 122.820 0.110 0.000 2.067 160 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 160 A C 1.277 178.744 177.584 -0.196 0.000 1.158 160 A CA 0.763 52.754 52.037 -0.077 0.000 0.661 160 A CB -0.553 18.330 19.000 -0.195 0.000 0.801 160 A HN 0.262 nan 8.150 nan 0.000 0.452 161 Y N 0.144 120.512 120.300 0.113 0.000 2.458 161 Y HA 0.210 4.759 4.550 -0.001 0.000 0.256 161 Y C 0.768 176.697 175.900 0.049 0.000 1.159 161 Y CA -0.198 57.953 58.100 0.086 0.000 1.261 161 Y CB 0.145 38.676 38.460 0.119 0.000 1.119 161 Y HN 0.217 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543