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 1w8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRATYTVIFK NASGLPNGYD NWGWGCTLSY YGGAMIINPQ EGKYGAVSLK DATA SEQUENCE RNSGSFRGGS LRFDMKNEGK VKILVENSEA AEKFEVETIS PSDEYVTYIL DATA SEQUENCE DVDFDLPFDR IDFQDAPGNG DRIWIKNLVH STGSADDFVD P 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.093 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.303 62.300 0.005 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 R N 1.889 122.390 120.500 0.002 0.000 2.570 4 R HA 0.531 4.874 4.340 0.004 0.000 0.277 4 R C -0.033 176.243 176.300 -0.040 0.000 1.039 4 R CA 1.074 57.177 56.100 0.006 0.000 1.065 4 R CB 1.145 31.456 30.300 0.019 0.000 0.964 4 R HN 0.490 nan 8.270 nan 0.000 0.428 5 A N 2.903 125.666 122.820 -0.094 0.000 2.288 5 A HA 0.505 4.828 4.320 0.004 0.000 0.328 5 A C -0.642 176.791 177.584 -0.253 0.000 1.123 5 A CA -0.521 51.357 52.037 -0.266 0.000 0.861 5 A CB 1.314 19.967 19.000 -0.577 0.000 1.272 5 A HN 0.669 nan 8.150 nan 0.000 0.490 6 T N 1.253 115.646 114.554 -0.269 0.000 2.749 6 T HA 0.483 4.836 4.350 0.004 0.000 0.287 6 T C -1.385 173.160 174.700 -0.259 0.000 0.970 6 T CA 0.452 62.472 62.100 -0.133 0.000 0.980 6 T CB -0.102 68.760 68.868 -0.010 0.000 0.924 6 T HN 0.336 nan 8.240 nan 0.000 0.456 7 Y N 1.970 122.268 120.300 -0.003 0.000 2.385 7 Y HA 0.317 4.869 4.550 0.004 0.000 0.341 7 Y C 1.055 177.017 175.900 0.104 0.000 0.965 7 Y CA -0.842 57.259 58.100 0.000 0.000 1.180 7 Y CB 0.801 39.205 38.460 -0.093 0.000 1.139 7 Y HN 0.469 nan 8.280 nan 0.000 0.502 8 T N 4.136 118.879 114.554 0.314 0.000 2.738 8 T HA 0.285 4.638 4.350 0.004 0.000 0.298 8 T C -0.067 174.811 174.700 0.297 0.000 0.962 8 T CA -0.564 61.734 62.100 0.330 0.000 0.972 8 T CB 0.235 69.395 68.868 0.486 0.000 0.928 8 T HN 0.247 nan 8.240 nan 0.000 0.474 9 V N 6.078 126.130 119.914 0.230 0.000 2.427 9 V HA 0.200 4.322 4.120 0.004 0.000 0.268 9 V C 1.197 177.390 176.094 0.166 0.000 1.046 9 V CA 0.004 62.416 62.300 0.186 0.000 0.970 9 V CB 0.195 32.092 31.823 0.124 0.000 1.001 9 V HN 0.874 nan 8.190 nan 0.000 0.476 10 I N 3.981 124.647 120.570 0.160 0.000 2.512 10 I HA 0.176 4.349 4.170 0.004 0.000 0.247 10 I C 0.427 176.600 176.117 0.093 0.000 1.094 10 I CA 1.188 62.528 61.300 0.067 0.000 1.427 10 I CB 0.247 38.248 38.000 0.002 0.000 1.149 10 I HN 0.513 nan 8.210 nan 0.000 0.438 11 F N 1.769 121.722 119.950 0.005 0.000 2.585 11 F HA 0.504 5.035 4.527 0.006 0.000 0.319 11 F C -0.596 175.227 175.800 0.038 0.000 1.165 11 F CA -0.697 57.308 58.000 0.008 0.000 0.949 11 F CB 1.120 40.121 39.000 0.002 0.000 1.218 11 F HN -0.276 nan 8.300 nan 0.000 0.453 12 K N 5.189 125.314 120.400 -0.458 0.000 2.571 12 K HA 0.304 4.627 4.320 0.004 0.000 0.252 12 K C -0.588 175.758 176.600 -0.424 0.000 0.956 12 K CA -0.522 55.582 56.287 -0.306 0.000 0.822 12 K CB 0.998 33.435 32.500 -0.105 0.000 1.286 12 K HN 0.665 nan 8.250 nan 0.000 0.439 13 N N 0.443 118.934 118.700 -0.347 0.000 2.708 13 N HA -0.215 4.528 4.740 0.004 0.000 0.249 13 N C -0.985 174.343 175.510 -0.302 0.000 1.097 13 N CA 1.329 54.241 53.050 -0.230 0.000 0.710 13 N CB -1.050 37.352 38.487 -0.141 0.000 1.032 13 N HN 0.669 nan 8.380 nan 0.000 0.551 14 A N -0.579 121.894 122.820 -0.578 0.000 2.269 14 A HA 0.781 5.104 4.320 0.004 0.000 0.327 14 A C 0.747 178.231 177.584 -0.166 0.000 1.112 14 A CA 0.163 51.917 52.037 -0.471 0.000 0.865 14 A CB 0.920 19.478 19.000 -0.737 0.000 1.227 14 A HN 0.328 nan 8.150 nan 0.000 0.498 15 S N -0.876 114.660 115.700 -0.273 0.000 2.977 15 S HA 0.577 5.050 4.470 0.004 0.000 0.250 15 S C 0.172 174.234 174.600 -0.896 0.000 1.005 15 S CA 0.067 58.013 58.200 -0.424 0.000 1.081 15 S CB -0.051 63.044 63.200 -0.174 0.000 1.018 15 S HN 1.808 nan 8.310 nan 0.000 0.539 16 G N 0.744 108.938 108.800 -1.009 0.000 2.430 16 G HA2 0.515 4.478 3.960 0.004 0.000 0.300 16 G HA3 0.515 4.478 3.960 0.004 0.000 0.300 16 G C -1.579 173.227 174.900 -0.156 0.000 1.330 16 G CA -1.005 43.707 45.100 -0.648 0.000 0.813 16 G HN 0.223 nan 8.290 nan 0.000 0.487 17 L N 1.338 122.601 121.223 0.066 0.000 2.452 17 L HA 0.317 4.659 4.340 0.004 0.000 0.267 17 L C -1.635 175.343 176.870 0.179 0.000 1.188 17 L CA -1.316 53.644 54.840 0.200 0.000 0.821 17 L CB 0.623 42.804 42.059 0.203 0.000 1.102 17 L HN 0.268 nan 8.230 nan 0.000 0.470 18 P HA -0.005 nan 4.420 nan 0.000 0.266 18 P C -0.748 176.687 177.300 0.224 0.000 1.195 18 P CA -0.261 62.935 63.100 0.160 0.000 0.768 18 P CB 0.280 31.975 31.700 -0.009 0.000 0.838 19 N N 1.732 120.538 118.700 0.177 0.000 2.412 19 N HA 0.198 4.941 4.740 0.004 0.000 0.254 19 N C 1.289 176.958 175.510 0.266 0.000 1.232 19 N CA 1.778 54.929 53.050 0.169 0.000 0.880 19 N CB -0.286 38.267 38.487 0.111 0.000 1.076 19 N HN 0.706 nan 8.380 nan 0.000 0.458 20 G N 1.315 110.218 108.800 0.171 0.000 2.143 20 G HA2 -0.260 3.703 3.960 0.004 0.000 0.249 20 G HA3 -0.260 3.703 3.960 0.004 0.000 0.249 20 G C -0.725 174.126 174.900 -0.081 0.000 0.981 20 G CA 0.398 45.528 45.100 0.050 0.000 0.665 20 G HN 0.574 nan 8.290 nan 0.000 0.528 21 Y N 0.434 120.767 120.300 0.054 0.000 2.446 21 Y HA 0.631 5.183 4.550 0.004 0.000 0.345 21 Y C 0.014 175.956 175.900 0.071 0.000 0.984 21 Y CA -1.255 56.876 58.100 0.053 0.000 1.058 21 Y CB 1.843 40.359 38.460 0.093 0.000 1.220 21 Y HN 0.041 nan 8.280 nan 0.000 0.455 22 D N 0.567 121.062 120.400 0.158 0.000 2.326 22 D HA 0.189 4.832 4.640 0.004 0.000 0.248 22 D C -0.823 175.623 176.300 0.245 0.000 1.001 22 D CA -0.649 53.477 54.000 0.210 0.000 0.961 22 D CB 1.055 42.012 40.800 0.262 0.000 1.183 22 D HN 0.375 nan 8.370 nan 0.000 0.502 23 N N 0.773 119.654 118.700 0.301 0.000 2.457 23 N HA 0.131 4.874 4.740 0.004 0.000 0.250 23 N C -0.739 175.054 175.510 0.472 0.000 0.982 23 N CA -0.495 52.736 53.050 0.301 0.000 0.941 23 N CB 0.367 38.973 38.487 0.198 0.000 1.120 23 N HN 0.308 nan 8.380 nan 0.000 0.505 24 W N 2.657 124.049 121.300 0.154 0.000 3.305 24 W HA 0.458 5.119 4.660 0.002 0.000 0.392 24 W C 1.222 177.910 176.519 0.280 0.000 1.121 24 W CA -0.951 56.507 57.345 0.187 0.000 1.909 24 W CB -0.402 29.169 29.460 0.185 0.000 1.065 24 W HN 0.484 nan 8.180 nan 0.000 0.714 25 G N 0.575 109.594 108.800 0.366 0.000 2.683 25 G HA2 0.311 4.273 3.960 0.004 0.000 0.260 25 G HA3 0.311 4.273 3.960 0.004 0.000 0.260 25 G C -1.125 173.970 174.900 0.325 0.000 1.238 25 G CA -0.241 44.974 45.100 0.192 0.000 0.934 25 G HN 0.263 nan 8.290 nan 0.000 0.534 26 W N -3.562 117.770 121.300 0.053 0.000 3.213 26 W HA 0.536 5.194 4.660 -0.003 0.000 0.318 26 W C 0.509 177.037 176.519 0.015 0.000 1.248 26 W CA -1.059 56.304 57.345 0.030 0.000 1.187 26 W CB 0.869 30.349 29.460 0.034 0.000 1.403 26 W HN 1.590 nan 8.180 nan 0.000 0.556 27 G N 0.395 109.286 108.800 0.152 0.000 2.179 27 G HA2 -0.154 3.809 3.960 0.004 0.000 0.257 27 G HA3 -0.154 3.809 3.960 0.004 0.000 0.257 27 G C -0.145 174.715 174.900 -0.065 0.000 1.010 27 G CA 0.467 45.605 45.100 0.065 0.000 0.736 27 G HN 1.295 nan 8.290 nan 0.000 0.513 28 C N -1.838 117.406 119.300 -0.093 0.000 3.288 28 C HA 0.792 5.254 4.460 0.004 0.000 0.318 28 C C 0.074 175.000 174.990 -0.107 0.000 1.356 28 C CA -0.702 58.236 59.018 -0.133 0.000 1.359 28 C CB 1.570 29.186 27.740 -0.207 0.000 1.688 28 C HN 0.437 nan 8.230 nan 0.000 0.467 29 T N 1.885 116.363 114.554 -0.126 0.000 2.771 29 T HA 0.569 4.921 4.350 0.004 0.000 0.281 29 T C -0.712 173.884 174.700 -0.172 0.000 0.982 29 T CA -0.125 61.906 62.100 -0.116 0.000 0.978 29 T CB 0.930 69.737 68.868 -0.101 0.000 0.930 29 T HN 0.501 nan 8.240 nan 0.000 0.447 30 L N 4.512 125.636 121.223 -0.165 0.000 2.282 30 L HA 0.714 5.057 4.340 0.004 0.000 0.288 30 L C 0.151 176.845 176.870 -0.293 0.000 1.033 30 L CA 0.249 54.929 54.840 -0.266 0.000 0.807 30 L CB 0.873 42.805 42.059 -0.212 0.000 1.209 30 L HN 0.811 nan 8.230 nan 0.000 0.423 31 S N 2.848 118.277 115.700 -0.452 0.000 2.794 31 S HA 0.777 5.250 4.470 0.004 0.000 0.299 31 S C -1.283 172.891 174.600 -0.710 0.000 1.179 31 S CA -0.705 57.268 58.200 -0.379 0.000 0.838 31 S CB 1.371 64.492 63.200 -0.131 0.000 1.206 31 S HN 0.373 nan 8.310 nan 0.000 0.523 32 Y N -0.846 119.496 120.300 0.071 0.000 2.553 32 Y HA 0.754 5.307 4.550 0.006 0.000 0.347 32 Y C -1.230 174.802 175.900 0.219 0.000 1.019 32 Y CA -0.897 57.285 58.100 0.137 0.000 1.032 32 Y CB 1.889 40.437 38.460 0.147 0.000 1.284 32 Y HN 0.866 nan 8.280 nan 0.000 0.466 33 Y N 0.028 120.487 120.300 0.265 0.000 2.348 33 Y HA 0.490 5.043 4.550 0.005 0.000 0.321 33 Y C 0.345 176.375 175.900 0.216 0.000 1.163 33 Y CA -0.551 57.677 58.100 0.214 0.000 1.070 33 Y CB 1.860 40.438 38.460 0.196 0.000 1.250 33 Y HN 0.813 nan 8.280 nan 0.000 0.425 34 G N 2.949 111.730 108.800 -0.033 0.000 2.203 34 G HA2 0.028 3.990 3.960 0.004 0.000 0.263 34 G HA3 0.028 3.990 3.960 0.004 0.000 0.263 34 G C 1.079 176.061 174.900 0.136 0.000 1.012 34 G CA 1.167 46.308 45.100 0.068 0.000 0.749 34 G HN 2.206 nan 8.290 nan 0.000 0.512 35 G N -2.411 106.486 108.800 0.161 0.000 2.176 35 G HA2 0.257 4.219 3.960 0.004 0.000 0.232 35 G HA3 0.257 4.219 3.960 0.004 0.000 0.232 35 G C 0.592 175.708 174.900 0.360 0.000 0.986 35 G CA 1.093 46.285 45.100 0.154 0.000 0.643 35 G HN 2.280 nan 8.290 nan 0.000 0.522 36 A N 0.415 123.498 122.820 0.439 0.000 2.305 36 A HA 0.828 5.151 4.320 0.004 0.000 0.322 36 A C 0.258 178.088 177.584 0.410 0.000 1.187 36 A CA 0.070 52.399 52.037 0.487 0.000 0.825 36 A CB 0.914 20.231 19.000 0.527 0.000 1.164 36 A HN 1.000 nan 8.150 nan 0.000 0.498 37 M N 3.400 123.064 119.600 0.108 0.000 2.146 37 M HA 0.434 4.917 4.480 0.004 0.000 0.352 37 M C -1.397 174.705 176.300 -0.330 0.000 1.343 37 M CA 0.133 55.243 55.300 -0.317 0.000 1.115 37 M CB -0.159 31.983 32.600 -0.763 0.000 1.657 37 M HN 0.567 nan 8.290 nan 0.000 0.471 38 I N 6.924 127.221 120.570 -0.455 0.000 2.362 38 I HA 0.349 4.522 4.170 0.004 0.000 0.289 38 I C -0.686 175.116 176.117 -0.524 0.000 0.994 38 I CA -0.574 60.403 61.300 -0.538 0.000 1.158 38 I CB 1.418 39.108 38.000 -0.516 0.000 1.315 38 I HN 0.654 nan 8.210 nan 0.000 0.451 39 I N 6.063 126.324 120.570 -0.516 0.000 2.315 39 I HA 0.249 4.422 4.170 0.004 0.000 0.291 39 I C -0.278 175.597 176.117 -0.403 0.000 1.006 39 I CA -0.338 60.718 61.300 -0.406 0.000 1.265 39 I CB 0.834 38.628 38.000 -0.345 0.000 1.387 39 I HN 0.497 nan 8.210 nan 0.000 0.475 40 N N 8.044 126.553 118.700 -0.319 0.000 2.800 40 N HA 0.353 5.095 4.740 0.004 0.000 0.240 40 N C -2.628 172.759 175.510 -0.205 0.000 1.096 40 N CA -1.601 51.287 53.050 -0.269 0.000 0.877 40 N CB 1.046 39.400 38.487 -0.221 0.000 1.138 40 N HN 0.246 nan 8.380 nan 0.000 0.509 41 P HA 0.109 nan 4.420 nan 0.000 0.278 41 P C -0.518 176.701 177.300 -0.134 0.000 1.238 41 P CA -0.402 62.596 63.100 -0.168 0.000 0.794 41 P CB 0.941 32.536 31.700 -0.174 0.000 0.955 42 Q N 1.253 120.987 119.800 -0.109 0.000 2.288 42 Q HA 0.090 4.433 4.340 0.004 0.000 0.254 42 Q C 0.047 175.980 176.000 -0.112 0.000 0.932 42 Q CA -0.466 55.283 55.803 -0.090 0.000 0.902 42 Q CB 0.531 29.233 28.738 -0.059 0.000 1.203 42 Q HN 0.395 nan 8.270 nan 0.000 0.415 43 E N 2.218 122.352 120.200 -0.110 0.000 2.529 43 E HA -0.000 4.352 4.350 0.004 0.000 0.259 43 E C 0.453 176.966 176.600 -0.145 0.000 0.966 43 E CA 1.169 57.488 56.400 -0.135 0.000 0.937 43 E CB 0.022 29.663 29.700 -0.097 0.000 0.923 43 E HN 0.913 nan 8.360 nan 0.000 0.468 44 G N 4.469 113.123 108.800 -0.244 0.000 2.217 44 G HA2 -0.257 3.705 3.960 0.004 0.000 0.246 44 G HA3 -0.257 3.705 3.960 0.004 0.000 0.246 44 G C 0.860 175.639 174.900 -0.202 0.000 0.990 44 G CA 0.395 45.360 45.100 -0.226 0.000 0.627 44 G HN 0.545 nan 8.290 nan 0.000 0.522 45 K N -0.211 120.089 120.400 -0.167 0.000 2.361 45 K HA 0.276 4.599 4.320 0.004 0.000 0.194 45 K C 0.672 177.393 176.600 0.203 0.000 1.032 45 K CA 0.070 56.389 56.287 0.053 0.000 1.048 45 K CB 0.149 32.690 32.500 0.067 0.000 0.842 45 K HN 0.704 nan 8.250 nan 0.000 0.526 46 Y N 0.301 120.656 120.300 0.091 0.000 3.168 46 Y HA -0.236 4.310 4.550 -0.008 0.000 0.207 46 Y C 0.963 176.933 175.900 0.116 0.000 1.280 46 Y CA 0.460 58.627 58.100 0.111 0.000 1.235 46 Y CB -2.357 36.194 38.460 0.153 0.000 1.370 46 Y HN 0.093 nan 8.280 nan 0.000 0.537 47 G N 0.019 108.815 108.800 -0.007 0.000 2.594 47 G HA2 0.633 4.596 3.960 0.004 0.000 0.243 47 G HA3 0.633 4.596 3.960 0.004 0.000 0.243 47 G C -0.182 174.407 174.900 -0.518 0.000 1.229 47 G CA 0.118 45.044 45.100 -0.289 0.000 0.843 47 G HN 1.025 nan 8.290 nan 0.000 0.578 48 A N 0.123 122.346 122.820 -0.995 0.000 2.574 48 A HA 0.622 4.945 4.320 0.004 0.000 0.297 48 A C -0.768 176.390 177.584 -0.711 0.000 1.062 48 A CA -0.502 51.007 52.037 -0.880 0.000 0.686 48 A CB 1.533 19.775 19.000 -1.262 0.000 1.285 48 A HN 1.037 nan 8.150 nan 0.000 0.403 49 V N 1.116 120.813 119.914 -0.361 0.000 2.607 49 V HA 0.627 4.750 4.120 0.004 0.000 0.289 49 V C 0.626 176.672 176.094 -0.080 0.000 1.053 49 V CA 0.036 62.227 62.300 -0.182 0.000 0.996 49 V CB 1.622 33.372 31.823 -0.121 0.000 0.995 49 V HN 0.939 nan 8.190 nan 0.000 0.476 50 S N 5.377 121.108 115.700 0.052 0.000 2.745 50 S HA 0.524 4.997 4.470 0.004 0.000 0.283 50 S C -0.792 173.926 174.600 0.197 0.000 1.170 50 S CA -0.645 57.661 58.200 0.176 0.000 1.119 50 S CB 0.175 63.596 63.200 0.369 0.000 1.035 50 S HN 0.560 nan 8.310 nan 0.000 0.483 51 L N 4.256 125.593 121.223 0.190 0.000 2.369 51 L HA 0.424 4.766 4.340 0.004 0.000 0.279 51 L C 0.171 177.177 176.870 0.227 0.000 1.108 51 L CA -0.475 54.509 54.840 0.240 0.000 0.852 51 L CB 0.395 42.602 42.059 0.247 0.000 1.169 51 L HN 0.444 nan 8.230 nan 0.000 0.452 52 K N 4.847 125.283 120.400 0.060 0.000 2.293 52 K HA 0.246 4.569 4.320 0.004 0.000 0.267 52 K C -0.263 176.153 176.600 -0.307 0.000 1.010 52 K CA -0.489 55.622 56.287 -0.294 0.000 0.875 52 K CB 0.820 32.713 32.500 -1.011 0.000 1.106 52 K HN 0.379 nan 8.250 nan 0.000 0.450 53 R N 4.355 124.613 120.500 -0.403 0.000 2.351 53 R HA 0.085 4.427 4.340 0.004 0.000 0.318 53 R C -0.006 175.978 176.300 -0.527 0.000 1.055 53 R CA -0.086 55.531 56.100 -0.805 0.000 0.968 53 R CB 0.342 30.280 30.300 -0.602 0.000 0.974 53 R HN 0.744 nan 8.270 nan 0.000 0.439 54 N N 0.910 119.332 118.700 -0.463 0.000 2.270 54 N HA -0.101 4.641 4.740 0.004 0.000 0.181 54 N C -0.002 175.379 175.510 -0.216 0.000 1.016 54 N CA 0.903 53.797 53.050 -0.260 0.000 0.870 54 N CB 0.185 38.579 38.487 -0.154 0.000 0.979 54 N HN 0.417 nan 8.380 nan 0.000 0.431 55 S N -0.598 114.954 115.700 -0.247 0.000 2.561 55 S HA 0.601 5.074 4.470 0.004 0.000 0.303 55 S C -0.013 174.435 174.600 -0.253 0.000 1.110 55 S CA 0.102 58.184 58.200 -0.196 0.000 1.034 55 S CB 0.911 64.026 63.200 -0.142 0.000 1.010 55 S HN 0.606 nan 8.310 nan 0.000 0.482 56 G N 3.142 111.803 108.800 -0.231 0.000 2.796 56 G HA2 0.052 4.015 3.960 0.004 0.000 0.571 56 G HA3 0.052 4.015 3.960 0.004 0.000 0.571 56 G C -0.560 174.120 174.900 -0.366 0.000 1.370 56 G CA -0.337 44.599 45.100 -0.274 0.000 0.856 56 G HN 1.867 nan 8.290 nan 0.000 0.538 57 S N -1.199 114.245 115.700 -0.426 0.000 2.556 57 S HA 0.779 5.251 4.470 0.004 0.000 0.271 57 S C -0.827 173.370 174.600 -0.673 0.000 1.135 57 S CA -0.974 56.925 58.200 -0.501 0.000 0.858 57 S CB 1.898 64.927 63.200 -0.285 0.000 1.114 57 S HN 0.967 nan 8.310 nan 0.000 0.468 58 F N 1.148 120.697 119.950 -0.669 0.000 2.370 58 F HA 0.601 5.130 4.527 0.005 0.000 0.324 58 F C 1.140 176.524 175.800 -0.693 0.000 1.116 58 F CA -0.576 56.883 58.000 -0.901 0.000 1.123 58 F CB 0.882 38.842 39.000 -1.734 0.000 1.238 58 F HN 0.348 nan 8.300 nan 0.000 0.536 59 R N 0.740 121.174 120.500 -0.111 0.000 2.476 59 R HA 0.497 4.840 4.340 0.004 0.000 0.305 59 R C 0.447 176.907 176.300 0.266 0.000 0.965 59 R CA -0.267 55.870 56.100 0.063 0.000 0.867 59 R CB 1.571 31.882 30.300 0.018 0.000 1.176 59 R HN 0.890 nan 8.270 nan 0.000 0.447 60 G N 2.318 111.349 108.800 0.384 0.000 2.614 60 G HA2 -0.186 3.776 3.960 0.004 0.000 0.303 60 G HA3 -0.186 3.776 3.960 0.004 0.000 0.303 60 G C 0.595 175.763 174.900 0.447 0.000 1.270 60 G CA 0.277 45.580 45.100 0.338 0.000 0.988 60 G HN 1.199 nan 8.290 nan 0.000 0.551 61 G N -1.863 107.081 108.800 0.239 0.000 2.552 61 G HA2 0.336 4.299 3.960 0.004 0.000 0.265 61 G HA3 0.336 4.299 3.960 0.004 0.000 0.265 61 G C 0.407 175.374 174.900 0.111 0.000 1.234 61 G CA 1.940 47.108 45.100 0.114 0.000 0.944 61 G HN 2.967 nan 8.290 nan 0.000 0.568 62 S N -1.393 114.304 115.700 -0.006 0.000 2.556 62 S HA 0.752 5.225 4.470 0.004 0.000 0.271 62 S C -0.896 173.768 174.600 0.107 0.000 1.135 62 S CA -0.779 57.471 58.200 0.084 0.000 0.858 62 S CB 2.190 65.458 63.200 0.113 0.000 1.114 62 S HN 1.111 nan 8.310 nan 0.000 0.468 63 L N 2.179 123.492 121.223 0.150 0.000 2.322 63 L HA 0.681 5.023 4.340 0.004 0.000 0.281 63 L C 0.115 177.067 176.870 0.136 0.000 1.014 63 L CA -0.684 54.295 54.840 0.230 0.000 0.815 63 L CB 1.630 43.864 42.059 0.292 0.000 1.247 63 L HN 0.678 nan 8.230 nan 0.000 0.421 64 R N 4.464 125.033 120.500 0.116 0.000 2.534 64 R HA 0.694 5.037 4.340 0.004 0.000 0.301 64 R C -1.809 174.609 176.300 0.196 0.000 0.961 64 R CA -0.352 55.668 56.100 -0.134 0.000 0.871 64 R CB 1.759 31.730 30.300 -0.548 0.000 1.170 64 R HN 0.542 nan 8.270 nan 0.000 0.446 65 F N -0.213 119.803 119.950 0.110 0.000 2.719 65 F HA 0.431 4.959 4.527 0.001 0.000 0.309 65 F C -1.628 174.294 175.800 0.202 0.000 1.138 65 F CA -1.291 56.816 58.000 0.179 0.000 0.943 65 F CB 1.039 40.190 39.000 0.251 0.000 1.304 65 F HN 0.221 nan 8.300 nan 0.000 0.445 66 D N 2.691 123.293 120.400 0.338 0.000 2.168 66 D HA 0.573 5.215 4.640 0.004 0.000 0.246 66 D C -0.880 175.779 176.300 0.599 0.000 1.050 66 D CA -0.025 54.165 54.000 0.318 0.000 0.857 66 D CB 2.035 42.916 40.800 0.135 0.000 1.169 66 D HN 0.837 nan 8.370 nan 0.000 0.453 67 M N 1.704 121.702 119.600 0.663 0.000 2.421 67 M HA 0.346 4.829 4.480 0.004 0.000 0.287 67 M C -1.869 174.627 176.300 0.326 0.000 1.183 67 M CA -0.695 54.957 55.300 0.586 0.000 0.916 67 M CB 2.452 35.431 32.600 0.632 0.000 1.701 67 M HN 0.305 nan 8.290 nan 0.000 0.470 68 K N 2.480 122.888 120.400 0.014 0.000 2.395 68 K HA 0.790 5.112 4.320 0.004 0.000 0.247 68 K C -1.722 174.960 176.600 0.137 0.000 0.973 68 K CA -0.844 55.351 56.287 -0.153 0.000 0.828 68 K CB 1.988 34.063 32.500 -0.707 0.000 1.272 68 K HN 0.791 nan 8.250 nan 0.000 0.439 69 N N 0.956 119.732 118.700 0.126 0.000 2.666 69 N HA 0.018 4.761 4.740 0.004 0.000 0.260 69 N C -0.664 174.936 175.510 0.150 0.000 1.077 69 N CA -0.636 52.545 53.050 0.219 0.000 1.026 69 N CB 1.483 40.056 38.487 0.142 0.000 1.653 69 N HN 0.843 nan 8.380 nan 0.000 0.533 70 E N 0.610 120.925 120.200 0.191 0.000 2.274 70 E HA 0.073 4.426 4.350 0.004 0.000 0.194 70 E C 0.878 177.511 176.600 0.055 0.000 0.996 70 E CA 0.972 57.438 56.400 0.111 0.000 0.840 70 E CB 0.210 29.983 29.700 0.123 0.000 0.772 70 E HN 0.677 nan 8.360 nan 0.000 0.491 71 G N 0.115 108.942 108.800 0.046 0.000 2.949 71 G HA2 0.370 4.332 3.960 0.004 0.000 0.285 71 G HA3 0.370 4.332 3.960 0.004 0.000 0.285 71 G C -1.228 173.688 174.900 0.028 0.000 1.395 71 G CA -0.889 44.226 45.100 0.026 0.000 0.901 71 G HN -0.143 nan 8.290 nan 0.000 0.519 72 K N -0.439 119.974 120.400 0.022 0.000 2.401 72 K HA 0.397 4.719 4.320 0.004 0.000 0.278 72 K C -0.676 175.933 176.600 0.015 0.000 1.018 72 K CA 0.026 56.324 56.287 0.018 0.000 0.981 72 K CB 1.387 33.897 32.500 0.017 0.000 0.933 72 K HN 0.113 nan 8.250 nan 0.000 0.477 73 V N 3.563 123.480 119.914 0.006 0.000 2.487 73 V HA 0.218 4.340 4.120 0.004 0.000 0.298 73 V C -0.346 175.734 176.094 -0.022 0.000 1.028 73 V CA -0.867 61.435 62.300 0.003 0.000 0.860 73 V CB 1.659 33.499 31.823 0.028 0.000 0.991 73 V HN 0.644 nan 8.190 nan 0.000 0.427 74 K N 4.848 125.230 120.400 -0.030 0.000 2.183 74 K HA 0.559 4.882 4.320 0.004 0.000 0.274 74 K C -0.964 175.559 176.600 -0.127 0.000 1.009 74 K CA -0.593 55.656 56.287 -0.064 0.000 0.888 74 K CB 0.906 33.381 32.500 -0.042 0.000 1.078 74 K HN 0.467 nan 8.250 nan 0.000 0.459 75 I N 6.244 126.709 120.570 -0.175 0.000 2.336 75 I HA 0.303 4.476 4.170 0.004 0.000 0.292 75 I C -0.538 175.429 176.117 -0.250 0.000 0.991 75 I CA -0.689 60.425 61.300 -0.310 0.000 1.227 75 I CB 0.744 38.581 38.000 -0.273 0.000 1.366 75 I HN 0.553 nan 8.210 nan 0.000 0.466 76 L N 6.766 127.824 121.223 -0.275 0.000 2.333 76 L HA 0.754 5.096 4.340 0.004 0.000 0.263 76 L C -0.061 176.669 176.870 -0.234 0.000 1.014 76 L CA -0.896 53.822 54.840 -0.204 0.000 0.820 76 L CB 1.955 43.943 42.059 -0.119 0.000 1.352 76 L HN 0.428 nan 8.230 nan 0.000 0.421 77 V N -2.334 117.433 119.914 -0.246 0.000 2.919 77 V HA 0.846 4.969 4.120 0.004 0.000 0.316 77 V C -0.821 175.172 176.094 -0.169 0.000 1.077 77 V CA -0.495 61.653 62.300 -0.253 0.000 0.977 77 V CB 1.986 33.424 31.823 -0.641 0.000 1.039 77 V HN 0.843 nan 8.190 nan 0.000 0.441 78 E N 1.606 121.851 120.200 0.075 0.000 2.383 78 E HA 0.387 4.739 4.350 0.004 0.000 0.275 78 E C -1.528 175.292 176.600 0.367 0.000 0.918 78 E CA -0.840 55.653 56.400 0.154 0.000 0.764 78 E CB 2.372 32.154 29.700 0.136 0.000 1.252 78 E HN 0.753 nan 8.360 nan 0.000 0.449 79 N N 0.992 119.943 118.700 0.419 0.000 2.476 79 N HA 0.109 4.852 4.740 0.004 0.000 0.257 79 N C -0.069 175.560 175.510 0.198 0.000 0.970 79 N CA -0.077 53.156 53.050 0.305 0.000 0.938 79 N CB 1.383 40.039 38.487 0.283 0.000 1.144 79 N HN 0.381 nan 8.380 nan 0.000 0.500 80 S N 2.982 118.763 115.700 0.135 0.000 2.406 80 S HA -0.084 4.389 4.470 0.004 0.000 0.228 80 S C 1.428 176.110 174.600 0.136 0.000 1.020 80 S CA 0.706 58.997 58.200 0.153 0.000 0.965 80 S CB 0.116 63.390 63.200 0.123 0.000 0.798 80 S HN 0.671 nan 8.310 nan 0.000 0.488 81 E N 1.462 121.717 120.200 0.091 0.000 2.051 81 E HA -0.063 4.290 4.350 0.004 0.000 0.192 81 E C 2.108 178.751 176.600 0.071 0.000 0.991 81 E CA 1.099 57.541 56.400 0.068 0.000 0.799 81 E CB -0.195 29.525 29.700 0.034 0.000 0.748 81 E HN 0.562 nan 8.360 nan 0.000 0.449 82 A N 0.165 123.033 122.820 0.081 0.000 2.169 82 A HA 0.367 4.689 4.320 0.004 0.000 0.212 82 A C 1.228 178.871 177.584 0.099 0.000 1.153 82 A CA 0.761 52.847 52.037 0.081 0.000 0.756 82 A CB -0.097 18.953 19.000 0.084 0.000 0.813 82 A HN 0.299 nan 8.150 nan 0.000 0.471 83 A N -0.295 122.596 122.820 0.117 0.000 2.687 83 A HA -0.173 4.149 4.320 0.004 0.000 0.299 83 A C -0.050 177.604 177.584 0.117 0.000 1.497 83 A CA 1.316 53.421 52.037 0.113 0.000 0.751 83 A CB -2.159 16.887 19.000 0.077 0.000 1.048 83 A HN 0.654 nan 8.150 nan 0.000 0.464 84 E N -0.359 119.945 120.200 0.174 0.000 2.256 84 E HA 0.614 4.966 4.350 0.004 0.000 0.267 84 E C -0.081 176.617 176.600 0.163 0.000 0.892 84 E CA -0.696 55.824 56.400 0.201 0.000 0.775 84 E CB 1.670 31.563 29.700 0.322 0.000 1.207 84 E HN 0.648 nan 8.360 nan 0.000 0.420 85 K N 1.297 121.720 120.400 0.039 0.000 2.395 85 K HA 0.631 4.954 4.320 0.004 0.000 0.247 85 K C -1.426 175.043 176.600 -0.219 0.000 0.973 85 K CA -0.802 55.419 56.287 -0.110 0.000 0.828 85 K CB 1.857 34.323 32.500 -0.056 0.000 1.272 85 K HN 0.456 nan 8.250 nan 0.000 0.439 86 F N 1.337 120.947 119.950 -0.567 0.000 2.617 86 F HA 0.267 4.801 4.527 0.013 0.000 0.325 86 F C -1.349 174.237 175.800 -0.358 0.000 1.179 86 F CA -0.533 57.136 58.000 -0.552 0.000 0.965 86 F CB 2.042 40.419 39.000 -1.039 0.000 1.232 86 F HN 0.625 nan 8.300 nan 0.000 0.461 87 E N 4.409 124.227 120.200 -0.637 0.000 2.217 87 E HA 0.226 4.579 4.350 0.004 0.000 0.279 87 E C 0.429 176.739 176.600 -0.482 0.000 1.068 87 E CA -0.062 56.071 56.400 -0.445 0.000 0.882 87 E CB 1.332 30.815 29.700 -0.362 0.000 1.039 87 E HN 0.517 nan 8.360 nan 0.000 0.418 88 V N 2.411 122.207 119.914 -0.197 0.000 2.374 88 V HA 0.025 4.147 4.120 0.004 0.000 0.241 88 V C 0.491 176.547 176.094 -0.063 0.000 1.034 88 V CA 0.975 63.248 62.300 -0.045 0.000 1.037 88 V CB -0.064 31.751 31.823 -0.014 0.000 0.682 88 V HN 0.667 nan 8.190 nan 0.000 0.463 89 E N -1.853 118.295 120.200 -0.086 0.000 2.388 89 E HA 0.364 4.716 4.350 0.004 0.000 0.281 89 E C -1.233 175.322 176.600 -0.075 0.000 1.046 89 E CA -0.285 56.078 56.400 -0.063 0.000 0.825 89 E CB 1.812 31.495 29.700 -0.029 0.000 1.243 89 E HN 0.113 nan 8.360 nan 0.000 0.438 90 T N 3.242 117.759 114.554 -0.061 0.000 2.771 90 T HA 0.604 4.957 4.350 0.004 0.000 0.281 90 T C -0.261 174.411 174.700 -0.047 0.000 0.982 90 T CA -0.393 61.676 62.100 -0.052 0.000 0.978 90 T CB 0.246 69.090 68.868 -0.039 0.000 0.930 90 T HN 0.312 nan 8.240 nan 0.000 0.447 91 I N 2.358 122.892 120.570 -0.060 0.000 2.404 91 I HA 0.304 4.476 4.170 0.004 0.000 0.293 91 I C 0.652 176.759 176.117 -0.016 0.000 0.992 91 I CA -0.659 60.593 61.300 -0.079 0.000 1.149 91 I CB 1.837 39.694 38.000 -0.239 0.000 1.315 91 I HN 0.545 nan 8.210 nan 0.000 0.446 92 S N 6.734 122.447 115.700 0.022 0.000 2.589 92 S HA 0.232 4.705 4.470 0.004 0.000 0.265 92 S C -2.260 172.373 174.600 0.055 0.000 1.342 92 S CA -0.787 57.435 58.200 0.037 0.000 1.005 92 S CB 0.191 63.417 63.200 0.044 0.000 0.909 92 S HN 0.387 nan 8.310 nan 0.000 0.555 93 P HA 0.221 nan 4.420 nan 0.000 0.269 93 P C -0.883 176.447 177.300 0.049 0.000 1.209 93 P CA -0.110 63.019 63.100 0.047 0.000 0.776 93 P CB 0.577 32.296 31.700 0.031 0.000 0.876 94 S N 0.453 116.177 115.700 0.040 0.000 2.572 94 S HA 0.238 4.711 4.470 0.004 0.000 0.274 94 S C 0.105 174.666 174.600 -0.064 0.000 1.150 94 S CA -0.500 57.704 58.200 0.007 0.000 0.944 94 S CB 0.972 64.199 63.200 0.044 0.000 1.071 94 S HN 0.340 nan 8.310 nan 0.000 0.479 95 D N 2.129 122.472 120.400 -0.094 0.000 2.340 95 D HA 0.180 4.822 4.640 0.004 0.000 0.220 95 D C 0.035 176.193 176.300 -0.237 0.000 1.039 95 D CA 0.758 54.657 54.000 -0.168 0.000 0.866 95 D CB 0.385 41.115 40.800 -0.116 0.000 0.913 95 D HN 0.495 nan 8.370 nan 0.000 0.523 96 E N -0.495 119.593 120.200 -0.187 0.000 2.312 96 E HA 0.144 4.497 4.350 0.004 0.000 0.267 96 E C -0.764 175.740 176.600 -0.159 0.000 0.894 96 E CA -0.884 55.410 56.400 -0.176 0.000 0.773 96 E CB 0.851 30.507 29.700 -0.073 0.000 1.241 96 E HN 0.080 nan 8.360 nan 0.000 0.432 97 Y N 0.181 120.436 120.300 -0.074 0.000 2.610 97 Y HA 0.107 4.660 4.550 0.006 0.000 0.332 97 Y C 0.539 176.410 175.900 -0.048 0.000 1.201 97 Y CA 0.300 58.386 58.100 -0.023 0.000 1.465 97 Y CB 0.459 38.911 38.460 -0.014 0.000 1.283 97 Y HN 0.057 nan 8.280 nan 0.000 0.563 98 V N 2.853 122.833 119.914 0.110 0.000 2.656 98 V HA 0.298 4.421 4.120 0.004 0.000 0.307 98 V C -0.248 175.652 176.094 -0.324 0.000 1.051 98 V CA -1.161 61.036 62.300 -0.172 0.000 0.893 98 V CB 2.233 33.849 31.823 -0.346 0.000 0.999 98 V HN 0.738 nan 8.190 nan 0.000 0.426 99 T N 4.473 118.794 114.554 -0.390 0.000 2.794 99 T HA 0.515 4.868 4.350 0.004 0.000 0.296 99 T C -0.846 173.439 174.700 -0.693 0.000 0.949 99 T CA 0.257 62.119 62.100 -0.396 0.000 1.101 99 T CB -0.037 68.688 68.868 -0.238 0.000 0.905 99 T HN 0.419 nan 8.240 nan 0.000 0.516 100 Y N 2.134 122.164 120.300 -0.451 0.000 2.409 100 Y HA 0.629 5.183 4.550 0.007 0.000 0.339 100 Y C 0.304 175.870 175.900 -0.556 0.000 1.033 100 Y CA -1.368 56.415 58.100 -0.529 0.000 1.094 100 Y CB 1.296 39.282 38.460 -0.788 0.000 1.210 100 Y HN 0.460 nan 8.280 nan 0.000 0.456 101 I N 5.012 125.443 120.570 -0.230 0.000 2.476 101 I HA 0.346 4.519 4.170 0.004 0.000 0.281 101 I C -1.336 174.719 176.117 -0.104 0.000 1.040 101 I CA -0.407 60.727 61.300 -0.277 0.000 1.094 101 I CB 1.186 38.953 38.000 -0.388 0.000 1.219 101 I HN 0.359 nan 8.210 nan 0.000 0.450 102 L N 4.894 126.096 121.223 -0.036 0.000 2.333 102 L HA 0.494 4.837 4.340 0.004 0.000 0.280 102 L C -0.369 176.536 176.870 0.059 0.000 1.004 102 L CA -0.878 53.986 54.840 0.039 0.000 0.820 102 L CB 1.781 43.894 42.059 0.089 0.000 1.247 102 L HN 0.453 nan 8.230 nan 0.000 0.416 103 D N 2.257 122.695 120.400 0.065 0.000 2.424 103 D HA 0.143 4.785 4.640 0.004 0.000 0.244 103 D C -0.383 175.972 176.300 0.092 0.000 1.134 103 D CA 0.166 54.215 54.000 0.081 0.000 0.881 103 D CB 2.404 43.250 40.800 0.077 0.000 1.191 103 D HN 0.057 nan 8.370 nan 0.000 0.445 104 V N 3.362 123.333 119.914 0.096 0.000 2.328 104 V HA 0.073 4.195 4.120 0.004 0.000 0.278 104 V C 0.407 176.517 176.094 0.027 0.000 1.021 104 V CA -0.472 61.859 62.300 0.053 0.000 0.838 104 V CB 1.493 33.321 31.823 0.008 0.000 0.999 104 V HN 0.394 nan 8.190 nan 0.000 0.447 105 D N 2.834 123.212 120.400 -0.036 0.000 2.363 105 D HA 0.113 4.755 4.640 0.004 0.000 0.214 105 D C 0.413 176.486 176.300 -0.379 0.000 1.093 105 D CA -0.017 53.937 54.000 -0.077 0.000 0.837 105 D CB 0.252 41.120 40.800 0.113 0.000 0.948 105 D HN 0.389 nan 8.370 nan 0.000 0.507 106 F N 2.055 121.377 119.950 -1.048 0.000 2.602 106 F HA -0.027 4.505 4.527 0.008 0.000 0.367 106 F C 1.070 176.637 175.800 -0.389 0.000 1.126 106 F CA -0.294 57.029 58.000 -1.128 0.000 1.321 106 F CB 0.822 39.307 39.000 -0.857 0.000 1.094 106 F HN -0.214 nan 8.300 nan 0.000 0.594 107 D N 4.378 124.608 120.400 -0.283 0.000 2.340 107 D HA 0.131 4.773 4.640 0.004 0.000 0.220 107 D C 0.136 176.188 176.300 -0.413 0.000 1.039 107 D CA 0.631 54.478 54.000 -0.253 0.000 0.866 107 D CB 0.006 40.744 40.800 -0.104 0.000 0.913 107 D HN 0.268 nan 8.370 nan 0.000 0.523 108 L N 0.308 120.990 121.223 -0.902 0.000 2.319 108 L HA 0.466 4.808 4.340 0.004 0.000 0.267 108 L C -2.230 174.342 176.870 -0.496 0.000 1.011 108 L CA -2.339 52.058 54.840 -0.739 0.000 0.818 108 L CB 1.604 43.134 42.059 -0.881 0.000 1.316 108 L HN -0.336 nan 8.230 nan 0.000 0.432 109 P HA 0.082 nan 4.420 nan 0.000 0.270 109 P C -1.231 176.144 177.300 0.126 0.000 1.223 109 P CA 0.101 63.164 63.100 -0.061 0.000 0.785 109 P CB 0.278 31.912 31.700 -0.109 0.000 0.923 110 F N -0.832 119.181 119.950 0.105 0.000 2.556 110 F HA 0.570 5.102 4.527 0.008 0.000 0.314 110 F C 0.058 175.943 175.800 0.140 0.000 1.106 110 F CA -1.042 57.086 58.000 0.213 0.000 0.911 110 F CB 1.398 40.600 39.000 0.335 0.000 1.190 110 F HN 0.194 nan 8.300 nan 0.000 0.448 111 D N 0.775 121.302 120.400 0.213 0.000 2.503 111 D HA 0.193 4.835 4.640 0.004 0.000 0.218 111 D C -0.096 176.258 176.300 0.090 0.000 1.183 111 D CA -0.093 53.929 54.000 0.036 0.000 0.827 111 D CB 0.219 40.946 40.800 -0.122 0.000 1.034 111 D HN 0.618 nan 8.370 nan 0.000 0.510 112 R N 0.155 120.795 120.500 0.234 0.000 2.628 112 R HA 0.684 5.027 4.340 0.004 0.000 0.288 112 R C -0.860 175.590 176.300 0.251 0.000 0.980 112 R CA -0.690 55.517 56.100 0.179 0.000 0.891 112 R CB 2.484 32.851 30.300 0.112 0.000 1.188 112 R HN -0.042 nan 8.270 nan 0.000 0.450 113 I N 2.223 122.912 120.570 0.197 0.000 2.418 113 I HA 0.309 4.482 4.170 0.004 0.000 0.287 113 I C -0.976 175.104 176.117 -0.062 0.000 1.008 113 I CA -0.764 60.563 61.300 0.046 0.000 1.104 113 I CB 2.070 40.135 38.000 0.109 0.000 1.264 113 I HN 0.383 nan 8.210 nan 0.000 0.438 114 D N 6.163 126.416 120.400 -0.246 0.000 2.362 114 D HA 0.506 5.149 4.640 0.004 0.000 0.247 114 D C -1.038 174.947 176.300 -0.525 0.000 1.050 114 D CA -0.110 53.771 54.000 -0.198 0.000 0.839 114 D CB 2.007 42.788 40.800 -0.031 0.000 1.283 114 D HN 0.109 nan 8.370 nan 0.000 0.477 115 F N 1.163 120.993 119.950 -0.200 0.000 2.445 115 F HA 0.302 4.831 4.527 0.003 0.000 0.348 115 F C 0.396 176.056 175.800 -0.233 0.000 1.125 115 F CA -0.794 57.069 58.000 -0.228 0.000 0.983 115 F CB 1.705 40.541 39.000 -0.274 0.000 1.198 115 F HN 0.043 nan 8.300 nan 0.000 0.436 116 Q N 1.774 121.540 119.800 -0.056 0.000 2.342 116 Q HA 0.273 4.615 4.340 0.004 0.000 0.267 116 Q C -1.127 174.855 176.000 -0.030 0.000 1.038 116 Q CA -0.910 54.845 55.803 -0.081 0.000 0.832 116 Q CB 1.884 30.622 28.738 0.001 0.000 1.323 116 Q HN 0.531 nan 8.270 nan 0.000 0.448 117 D N 2.844 123.217 120.400 -0.044 0.000 2.498 117 D HA 0.159 4.801 4.640 0.004 0.000 0.229 117 D C 0.617 176.964 176.300 0.079 0.000 1.188 117 D CA 0.371 54.360 54.000 -0.018 0.000 1.028 117 D CB 0.429 41.181 40.800 -0.079 0.000 1.087 117 D HN 0.646 nan 8.370 nan 0.000 0.510 118 A N 4.646 127.519 122.820 0.088 0.000 1.908 118 A HA -0.096 4.227 4.320 0.004 0.000 0.218 118 A C -0.320 177.404 177.584 0.233 0.000 1.181 118 A CA 0.863 52.989 52.037 0.148 0.000 0.627 118 A CB -1.055 17.985 19.000 0.067 0.000 0.818 118 A HN 0.488 nan 8.150 nan 0.000 0.445 119 P HA 0.131 nan 4.420 nan 0.000 0.229 119 P C 0.968 178.293 177.300 0.042 0.000 1.160 119 P CA 1.202 64.378 63.100 0.126 0.000 0.777 119 P CB -0.092 31.633 31.700 0.042 0.000 0.814 120 G N 0.135 108.836 108.800 -0.166 0.000 2.198 120 G HA2 -0.253 3.710 3.960 0.004 0.000 0.260 120 G HA3 -0.253 3.710 3.960 0.004 0.000 0.260 120 G C 0.735 175.408 174.900 -0.379 0.000 1.025 120 G CA 0.187 44.891 45.100 -0.660 0.000 0.769 120 G HN 0.282 nan 8.290 nan 0.000 0.507 121 N N 0.277 118.863 118.700 -0.190 0.000 2.280 121 N HA 0.283 5.026 4.740 0.004 0.000 0.192 121 N C 1.806 177.248 175.510 -0.114 0.000 1.109 121 N CA 1.272 54.246 53.050 -0.127 0.000 0.855 121 N CB 0.328 38.773 38.487 -0.070 0.000 0.974 121 N HN 1.508 nan 8.380 nan 0.000 0.482 122 G N 0.898 109.619 108.800 -0.130 0.000 2.141 122 G HA2 -0.208 3.754 3.960 0.004 0.000 0.231 122 G HA3 -0.208 3.754 3.960 0.004 0.000 0.231 122 G C -0.584 174.253 174.900 -0.105 0.000 0.984 122 G CA -0.346 44.683 45.100 -0.118 0.000 0.660 122 G HN 0.212 nan 8.290 nan 0.000 0.525 123 D N 0.656 121.004 120.400 -0.086 0.000 2.424 123 D HA 0.291 4.934 4.640 0.004 0.000 0.244 123 D C 1.173 177.407 176.300 -0.110 0.000 1.134 123 D CA 0.242 54.205 54.000 -0.062 0.000 0.881 123 D CB 0.638 41.424 40.800 -0.024 0.000 1.191 123 D HN 0.390 nan 8.370 nan 0.000 0.445 124 R N 1.524 121.938 120.500 -0.144 0.000 2.531 124 R HA 0.578 4.920 4.340 0.004 0.000 0.273 124 R C -0.032 176.073 176.300 -0.324 0.000 1.070 124 R CA -0.463 55.412 56.100 -0.375 0.000 1.112 124 R CB 0.949 30.843 30.300 -0.676 0.000 1.049 124 R HN 0.373 nan 8.270 nan 0.000 0.508 125 I N 1.054 121.343 120.570 -0.469 0.000 2.533 125 I HA 0.352 4.525 4.170 0.004 0.000 0.290 125 I C -0.679 175.264 176.117 -0.290 0.000 1.056 125 I CA -0.627 60.561 61.300 -0.186 0.000 1.057 125 I CB 1.909 39.816 38.000 -0.154 0.000 1.240 125 I HN 0.345 nan 8.210 nan 0.000 0.423 126 W N 6.831 128.061 121.300 -0.117 0.000 2.656 126 W HA 0.660 5.321 4.660 0.000 0.000 0.327 126 W C -0.871 175.675 176.519 0.044 0.000 1.041 126 W CA -0.608 56.708 57.345 -0.049 0.000 1.229 126 W CB 2.143 31.583 29.460 -0.033 0.000 1.397 126 W HN 0.190 nan 8.180 nan 0.000 0.479 127 I N 3.047 123.723 120.570 0.176 0.000 2.545 127 I HA 0.402 4.574 4.170 0.004 0.000 0.292 127 I C -0.292 175.928 176.117 0.171 0.000 1.040 127 I CA -0.888 60.449 61.300 0.062 0.000 1.068 127 I CB 2.313 40.034 38.000 -0.465 0.000 1.251 127 I HN 0.205 nan 8.210 nan 0.000 0.424 128 K N 3.765 124.323 120.400 0.263 0.000 2.482 128 K HA 0.477 4.799 4.320 0.004 0.000 0.257 128 K C -0.796 175.980 176.600 0.294 0.000 0.969 128 K CA -1.027 55.437 56.287 0.295 0.000 0.842 128 K CB 1.621 34.149 32.500 0.046 0.000 1.359 128 K HN 0.559 nan 8.250 nan 0.000 0.441 129 N N 1.154 120.029 118.700 0.291 0.000 2.727 129 N HA -0.199 4.543 4.740 0.004 0.000 0.251 129 N C -1.192 174.483 175.510 0.275 0.000 1.040 129 N CA 0.426 53.600 53.050 0.207 0.000 0.712 129 N CB -1.022 37.534 38.487 0.115 0.000 0.912 129 N HN 0.397 nan 8.380 nan 0.000 0.545 130 L N 0.358 121.776 121.223 0.326 0.000 2.260 130 L HA 0.522 4.865 4.340 0.004 0.000 0.289 130 L C -0.420 176.628 176.870 0.296 0.000 1.057 130 L CA -0.422 54.624 54.840 0.343 0.000 0.811 130 L CB 1.470 43.706 42.059 0.295 0.000 1.184 130 L HN 0.017 nan 8.230 nan 0.000 0.429 131 V N 4.810 124.922 119.914 0.329 0.000 2.760 131 V HA 0.379 4.501 4.120 0.004 0.000 0.309 131 V C -0.611 175.710 176.094 0.379 0.000 1.077 131 V CA -0.788 61.725 62.300 0.356 0.000 0.910 131 V CB 1.649 33.744 31.823 0.454 0.000 1.008 131 V HN 0.766 nan 8.190 nan 0.000 0.424 132 H N 2.382 121.562 119.070 0.183 0.000 2.467 132 H HA 0.611 5.169 4.556 0.003 0.000 0.331 132 H C -0.724 174.707 175.328 0.171 0.000 1.120 132 H CA -0.042 56.053 56.048 0.078 0.000 1.270 132 H CB 1.999 31.512 29.762 -0.415 0.000 1.466 132 H HN 0.693 nan 8.280 nan 0.000 0.504 133 S N 2.189 117.612 115.700 -0.463 0.000 2.503 133 S HA 0.119 4.592 4.470 0.004 0.000 0.301 133 S C 1.220 175.375 174.600 -0.741 0.000 1.087 133 S CA -0.138 57.702 58.200 -0.602 0.000 1.042 133 S CB 1.074 63.995 63.200 -0.466 0.000 1.043 133 S HN 0.820 nan 8.310 nan 0.000 0.489 134 T N 1.830 116.158 114.554 -0.376 0.000 3.007 134 T HA 0.182 4.534 4.350 0.004 0.000 0.270 134 T C 1.008 175.644 174.700 -0.106 0.000 1.107 134 T CA 0.605 62.642 62.100 -0.106 0.000 1.118 134 T CB -0.528 68.326 68.868 -0.022 0.000 0.889 134 T HN 0.672 nan 8.240 nan 0.000 0.506 135 G N 1.240 109.929 108.800 -0.186 0.000 2.531 135 G HA2 0.506 4.468 3.960 0.004 0.000 0.313 135 G HA3 0.506 4.468 3.960 0.004 0.000 0.313 135 G C -0.139 174.756 174.900 -0.007 0.000 1.238 135 G CA -0.347 44.702 45.100 -0.086 0.000 0.994 135 G HN 0.526 nan 8.290 nan 0.000 0.493 136 S N -1.121 114.602 115.700 0.038 0.000 2.614 136 S HA 0.453 4.925 4.470 0.004 0.000 0.265 136 S C 1.653 176.334 174.600 0.135 0.000 1.303 136 S CA 0.316 58.561 58.200 0.076 0.000 1.000 136 S CB 1.402 64.639 63.200 0.063 0.000 0.935 136 S HN 1.281 nan 8.310 nan 0.000 0.551 137 A N 0.975 123.866 122.820 0.117 0.000 1.933 137 A HA -0.082 4.241 4.320 0.004 0.000 0.218 137 A C 1.669 179.330 177.584 0.129 0.000 1.175 137 A CA 1.890 53.996 52.037 0.116 0.000 0.628 137 A CB -1.340 17.685 19.000 0.043 0.000 0.814 137 A HN 0.940 nan 8.150 nan 0.000 0.444 138 D N -0.483 119.975 120.400 0.096 0.000 2.264 138 D HA -0.071 4.571 4.640 0.004 0.000 0.208 138 D C 0.604 176.966 176.300 0.103 0.000 0.966 138 D CA 1.112 55.162 54.000 0.084 0.000 0.864 138 D CB 0.038 40.873 40.800 0.058 0.000 0.933 138 D HN 0.351 nan 8.370 nan 0.000 0.499 139 D N -0.971 119.503 120.400 0.124 0.000 2.369 139 D HA 0.016 4.658 4.640 0.004 0.000 0.211 139 D C -0.197 176.211 176.300 0.180 0.000 1.077 139 D CA -0.217 53.852 54.000 0.116 0.000 0.842 139 D CB 0.002 40.845 40.800 0.071 0.000 0.947 139 D HN 0.142 nan 8.370 nan 0.000 0.509 140 F N 1.857 121.861 119.950 0.089 0.000 2.506 140 F HA 0.134 4.665 4.527 0.006 0.000 0.371 140 F C -0.011 175.867 175.800 0.131 0.000 1.078 140 F CA -0.254 57.849 58.000 0.171 0.000 1.195 140 F CB 0.573 39.652 39.000 0.131 0.000 1.099 140 F HN -0.364 nan 8.300 nan 0.000 0.548 141 V N 6.202 126.165 119.914 0.082 0.000 2.334 141 V HA 0.101 4.223 4.120 0.004 0.000 0.281 141 V C -0.530 175.462 176.094 -0.170 0.000 1.016 141 V CA -0.915 61.392 62.300 0.010 0.000 0.832 141 V CB 1.278 33.078 31.823 -0.039 0.000 0.999 141 V HN 0.615 nan 8.190 nan 0.000 0.439 142 D N 7.828 128.278 120.400 0.082 0.000 2.346 142 D HA 0.294 4.937 4.640 0.004 0.000 0.260 142 D C -1.493 174.757 176.300 -0.084 0.000 1.252 142 D CA -0.634 53.461 54.000 0.158 0.000 0.895 142 D CB 0.992 41.917 40.800 0.208 0.000 1.097 142 D HN 0.383 nan 8.370 nan 0.000 0.489 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 143 P CB 0.000 31.371 31.700 -0.548 0.000 0.726