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 2pf4_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDKVLNREES LQLMDLLGLE RSAWGNIPLM RKAYLKKCKE FXXXXXXXXX DATA SEQUENCE KMKKMNTLYK KMEDGVKYAH XXXXXXXXXX XXXXXXXXXX XVDAIYCKQW DATA SEQUENCE PECVKKMSTN CICLLCLLRM KHENRKLYRK DPLVWVDCYC FDCFRMWFGL DATA SEQUENCE DLCEGTLLLW CDIIGQTTYR DL 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 0.000 175.980 176.300 -0.533 0.000 1.140 1 M CA 0.000 54.795 55.300 -0.841 0.000 0.988 1 M CB 0.000 32.322 32.600 -0.464 0.000 1.302 2 D N 1.743 121.910 120.400 -0.389 0.000 2.451 2 D HA 0.373 5.012 4.640 -0.001 0.000 0.259 2 D C 0.178 176.502 176.300 0.041 0.000 1.201 2 D CA -0.070 53.971 54.000 0.068 0.000 1.028 2 D CB 0.788 41.699 40.800 0.184 0.000 1.095 2 D HN 0.533 nan 8.370 nan 0.000 0.539 3 K N -1.520 118.942 120.400 0.104 0.000 3.016 3 K HA -0.138 4.182 4.320 -0.001 0.000 0.262 3 K C 0.465 177.092 176.600 0.044 0.000 1.043 3 K CA 0.466 56.790 56.287 0.061 0.000 0.761 3 K CB -1.790 30.735 32.500 0.042 0.000 1.230 3 K HN 0.310 nan 8.250 nan 0.000 0.485 4 V N -1.323 118.647 119.914 0.093 0.000 3.058 4 V HA 0.171 4.291 4.120 -0.001 0.000 0.233 4 V C 0.413 176.576 176.094 0.114 0.000 1.255 4 V CA 0.427 62.776 62.300 0.082 0.000 1.267 4 V CB 0.382 32.251 31.823 0.077 0.000 1.049 4 V HN 0.206 nan 8.190 nan 0.000 0.486 5 L N 0.008 121.361 121.223 0.216 0.000 2.359 5 L HA 0.471 4.810 4.340 -0.001 0.000 0.256 5 L C -0.402 176.547 176.870 0.132 0.000 1.026 5 L CA -0.302 54.623 54.840 0.142 0.000 0.828 5 L CB 1.711 43.836 42.059 0.109 0.000 1.406 5 L HN 0.249 nan 8.230 nan 0.000 0.413 6 N N 0.349 119.073 118.700 0.039 0.000 2.444 6 N HA 0.070 4.809 4.740 -0.001 0.000 0.255 6 N C 1.184 176.662 175.510 -0.053 0.000 1.255 6 N CA -0.404 52.656 53.050 0.018 0.000 0.933 6 N CB 1.188 39.671 38.487 -0.007 0.000 1.143 6 N HN 0.398 nan 8.380 nan 0.000 0.453 7 R N 1.568 122.047 120.500 -0.035 0.000 2.097 7 R HA -0.215 4.124 4.340 -0.001 0.000 0.236 7 R C 1.525 177.718 176.300 -0.177 0.000 1.135 7 R CA 1.880 57.914 56.100 -0.110 0.000 0.934 7 R CB -0.626 29.658 30.300 -0.027 0.000 0.846 7 R HN 0.714 nan 8.270 nan 0.000 0.431 8 E N 0.635 120.772 120.200 -0.104 0.000 2.058 8 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 8 E C 1.806 178.335 176.600 -0.119 0.000 0.997 8 E CA 1.919 58.261 56.400 -0.096 0.000 0.801 8 E CB -0.041 29.625 29.700 -0.055 0.000 0.746 8 E HN 0.431 nan 8.360 nan 0.000 0.450 9 E N -0.127 120.007 120.200 -0.109 0.000 2.017 9 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 9 E C 2.212 178.711 176.600 -0.168 0.000 0.997 9 E CA 1.593 57.933 56.400 -0.100 0.000 0.804 9 E CB -0.293 29.371 29.700 -0.060 0.000 0.757 9 E HN 0.405 nan 8.360 nan 0.000 0.448 10 S N 1.381 116.904 115.700 -0.295 0.000 2.372 10 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 10 S C 2.121 176.417 174.600 -0.507 0.000 1.044 10 S CA 1.150 59.014 58.200 -0.559 0.000 1.050 10 S CB -0.721 61.696 63.200 -1.305 0.000 0.901 10 S HN 0.177 nan 8.310 nan 0.000 0.447 11 L N 1.086 122.058 121.223 -0.418 0.000 2.027 11 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 11 L C 3.218 180.009 176.870 -0.132 0.000 1.074 11 L CA 1.758 56.448 54.840 -0.250 0.000 0.745 11 L CB -0.705 41.242 42.059 -0.187 0.000 0.898 11 L HN 0.438 nan 8.230 nan 0.000 0.433 12 Q N -0.307 119.429 119.800 -0.107 0.000 2.014 12 Q HA -0.300 4.039 4.340 -0.001 0.000 0.207 12 Q C 2.243 178.229 176.000 -0.024 0.000 0.993 12 Q CA 1.990 57.762 55.803 -0.051 0.000 0.850 12 Q CB -0.467 28.247 28.738 -0.040 0.000 0.916 12 Q HN 0.332 nan 8.270 nan 0.000 0.417 13 L N 0.095 121.303 121.223 -0.026 0.000 2.051 13 L HA -0.256 4.083 4.340 -0.001 0.000 0.214 13 L C 2.305 179.208 176.870 0.055 0.000 1.076 13 L CA 1.867 56.726 54.840 0.031 0.000 0.758 13 L CB -0.353 41.724 42.059 0.031 0.000 0.890 13 L HN 0.261 nan 8.230 nan 0.000 0.433 14 M N -0.421 119.187 119.600 0.013 0.000 2.117 14 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 14 M C 1.719 178.054 176.300 0.057 0.000 1.065 14 M CA 1.747 57.079 55.300 0.054 0.000 1.114 14 M CB -0.604 32.010 32.600 0.023 0.000 1.361 14 M HN 0.313 nan 8.290 nan 0.000 0.408 15 D N -0.371 120.046 120.400 0.028 0.000 2.117 15 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 15 D C 1.781 178.103 176.300 0.037 0.000 0.982 15 D CA 1.210 55.227 54.000 0.028 0.000 0.828 15 D CB -0.377 40.429 40.800 0.010 0.000 0.967 15 D HN 0.366 nan 8.370 nan 0.000 0.464 16 L N 0.040 121.289 121.223 0.044 0.000 2.622 16 L HA -0.002 4.338 4.340 -0.001 0.000 0.233 16 L C 1.528 178.440 176.870 0.071 0.000 1.156 16 L CA 0.061 54.932 54.840 0.052 0.000 0.866 16 L CB 0.013 42.107 42.059 0.058 0.000 0.980 16 L HN -0.006 nan 8.230 nan 0.000 0.448 17 L N -0.299 120.975 121.223 0.085 0.000 2.731 17 L HA 0.366 4.706 4.340 -0.001 0.000 0.240 17 L C 1.305 178.218 176.870 0.072 0.000 1.120 17 L CA 0.479 55.380 54.840 0.102 0.000 0.913 17 L CB 0.183 42.337 42.059 0.159 0.000 1.213 17 L HN 0.207 nan 8.230 nan 0.000 0.515 18 G N 0.969 109.803 108.800 0.056 0.000 2.314 18 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 18 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 18 G C -0.194 174.739 174.900 0.055 0.000 1.059 18 G CA 0.841 45.968 45.100 0.044 0.000 0.982 18 G HN 0.313 nan 8.290 nan 0.000 0.505 19 L N -1.493 119.772 121.223 0.069 0.000 2.415 19 L HA 0.655 4.994 4.340 -0.001 0.000 0.256 19 L C 0.339 177.257 176.870 0.080 0.000 1.010 19 L CA -1.258 53.631 54.840 0.081 0.000 0.826 19 L CB 1.770 43.896 42.059 0.112 0.000 1.405 19 L HN 0.177 nan 8.230 nan 0.000 0.410 20 E N 0.922 121.168 120.200 0.078 0.000 2.437 20 E HA -0.032 4.317 4.350 -0.001 0.000 0.263 20 E C 0.253 176.918 176.600 0.108 0.000 1.030 20 E CA 0.381 56.826 56.400 0.076 0.000 0.934 20 E CB 0.566 30.305 29.700 0.064 0.000 0.943 20 E HN 0.380 nan 8.360 nan 0.000 0.444 21 R N 1.847 122.405 120.500 0.096 0.000 2.480 21 R HA 0.106 4.446 4.340 -0.001 0.000 0.277 21 R C 0.923 177.326 176.300 0.171 0.000 1.008 21 R CA 0.546 56.725 56.100 0.132 0.000 1.090 21 R CB -0.038 30.305 30.300 0.071 0.000 1.234 21 R HN 0.406 nan 8.270 nan 0.000 0.549 22 S N 0.364 116.150 115.700 0.143 0.000 2.458 22 S HA 0.065 4.534 4.470 -0.001 0.000 0.223 22 S C 2.113 176.851 174.600 0.229 0.000 1.019 22 S CA 0.304 58.590 58.200 0.144 0.000 0.937 22 S CB 0.263 63.497 63.200 0.057 0.000 0.788 22 S HN 0.368 nan 8.310 nan 0.000 0.511 23 A N 0.687 123.639 122.820 0.220 0.000 2.121 23 A HA 0.088 4.407 4.320 -0.001 0.000 0.218 23 A C 0.687 178.560 177.584 0.481 0.000 1.154 23 A CA 0.125 52.317 52.037 0.259 0.000 0.679 23 A CB -1.055 18.062 19.000 0.196 0.000 0.795 23 A HN 0.740 nan 8.150 nan 0.000 0.458 24 W N 0.791 122.275 121.300 0.308 0.000 2.613 24 W HA 0.339 4.999 4.660 -0.001 0.000 0.342 24 W C 1.005 177.881 176.519 0.595 0.000 1.416 24 W CA 1.113 58.673 57.345 0.357 0.000 1.335 24 W CB -0.394 29.223 29.460 0.262 0.000 1.396 24 W HN 0.579 nan 8.180 nan 0.000 0.572 25 G N 4.346 113.404 108.800 0.429 0.000 2.909 25 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.198 25 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.198 25 G C 0.471 175.828 174.900 0.761 0.000 1.124 25 G CA -0.190 45.184 45.100 0.457 0.000 0.796 25 G HN 0.600 nan 8.290 nan 0.000 0.489 26 N N 2.271 121.451 118.700 0.799 0.000 2.454 26 N HA 0.250 4.990 4.740 -0.001 0.000 0.285 26 N C 1.714 177.476 175.510 0.420 0.000 1.233 26 N CA 0.224 53.637 53.050 0.605 0.000 1.036 26 N CB -0.263 38.435 38.487 0.351 0.000 1.423 26 N HN 0.514 nan 8.380 nan 0.000 0.495 27 I N 3.640 124.440 120.570 0.383 0.000 2.179 27 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 27 I C -0.674 175.588 176.117 0.242 0.000 1.088 27 I CA 0.755 62.215 61.300 0.267 0.000 1.357 27 I CB -1.086 37.031 38.000 0.194 0.000 1.051 27 I HN 0.346 nan 8.210 nan 0.000 0.409 28 P HA -0.212 nan 4.420 nan 0.000 0.218 28 P C 1.889 179.293 177.300 0.174 0.000 1.152 28 P CA 1.624 64.831 63.100 0.178 0.000 0.857 28 P CB -0.033 31.762 31.700 0.158 0.000 0.787 29 L N -2.334 119.004 121.223 0.191 0.000 2.023 29 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 29 L C 2.563 179.558 176.870 0.208 0.000 1.073 29 L CA 1.577 56.522 54.840 0.175 0.000 0.745 29 L CB -0.916 41.242 42.059 0.165 0.000 0.900 29 L HN -0.005 nan 8.230 nan 0.000 0.435 30 M N -0.667 119.085 119.600 0.254 0.000 2.089 30 M HA -0.230 4.249 4.480 -0.001 0.000 0.257 30 M C 1.953 178.480 176.300 0.378 0.000 1.071 30 M CA 1.666 57.156 55.300 0.316 0.000 1.096 30 M CB -0.473 32.317 32.600 0.317 0.000 1.330 30 M HN 0.117 nan 8.290 nan 0.000 0.403 31 R N 1.292 121.984 120.500 0.319 0.000 2.328 31 R HA -0.031 4.309 4.340 -0.001 0.000 0.206 31 R C 1.012 177.443 176.300 0.218 0.000 0.990 31 R CA 0.725 57.011 56.100 0.311 0.000 1.085 31 R CB -0.116 30.328 30.300 0.239 0.000 0.998 31 R HN 0.556 nan 8.270 nan 0.000 0.484 32 K N -3.110 117.406 120.400 0.192 0.000 2.582 32 K HA 0.238 4.558 4.320 -0.001 0.000 0.204 32 K C 0.747 177.414 176.600 0.112 0.000 1.221 32 K CA 0.213 56.580 56.287 0.133 0.000 1.048 32 K CB 0.774 33.338 32.500 0.106 0.000 1.011 32 K HN -0.067 nan 8.250 nan 0.000 0.597 33 A N 0.146 123.054 122.820 0.145 0.000 2.324 33 A HA 0.144 4.464 4.320 -0.001 0.000 0.220 33 A C 1.305 178.946 177.584 0.095 0.000 1.209 33 A CA -0.238 51.865 52.037 0.111 0.000 0.918 33 A CB -0.343 18.738 19.000 0.134 0.000 0.959 33 A HN 0.405 nan 8.150 nan 0.000 0.507 34 Y N 0.549 120.839 120.300 -0.017 0.000 2.314 34 Y HA 0.170 4.720 4.550 -0.001 0.000 0.294 34 Y C 1.305 177.124 175.900 -0.136 0.000 1.119 34 Y CA 1.141 59.143 58.100 -0.165 0.000 1.179 34 Y CB 0.038 38.171 38.460 -0.545 0.000 1.025 34 Y HN 0.165 nan 8.280 nan 0.000 0.541 35 L N 1.089 122.314 121.223 0.003 0.000 2.737 35 L HA -0.026 4.314 4.340 -0.001 0.000 0.246 35 L C 1.771 178.596 176.870 -0.075 0.000 1.153 35 L CA 0.878 55.696 54.840 -0.036 0.000 0.920 35 L CB -0.281 41.808 42.059 0.050 0.000 1.090 35 L HN 0.221 nan 8.230 nan 0.000 0.430 36 K N -0.914 119.419 120.400 -0.112 0.000 2.550 36 K HA 0.056 4.375 4.320 -0.001 0.000 0.205 36 K C 1.725 178.252 176.600 -0.122 0.000 1.429 36 K CA -0.229 56.007 56.287 -0.084 0.000 0.997 36 K CB 0.667 33.149 32.500 -0.030 0.000 1.328 36 K HN -0.044 nan 8.250 nan 0.000 0.546 37 K N 0.790 121.080 120.400 -0.183 0.000 2.062 37 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 37 K C 1.797 178.264 176.600 -0.222 0.000 1.051 37 K CA 1.333 57.513 56.287 -0.178 0.000 0.941 37 K CB -0.085 32.319 32.500 -0.161 0.000 0.719 37 K HN 0.349 nan 8.250 nan 0.000 0.440 38 C N 0.270 119.351 119.300 -0.364 0.000 2.525 38 C HA 0.380 4.840 4.460 -0.001 0.000 0.313 38 C C 1.169 176.042 174.990 -0.196 0.000 1.311 38 C CA -0.746 58.097 59.018 -0.293 0.000 1.725 38 C CB -1.237 26.260 27.740 -0.404 0.000 1.926 38 C HN 0.123 nan 8.230 nan 0.000 0.595 39 K N 1.497 121.801 120.400 -0.160 0.000 2.675 39 K HA 0.273 4.592 4.320 -0.001 0.000 0.213 39 K C -0.133 176.425 176.600 -0.069 0.000 1.074 39 K CA 0.247 56.475 56.287 -0.098 0.000 1.172 39 K CB 0.025 32.476 32.500 -0.082 0.000 0.927 39 K HN 0.711 nan 8.250 nan 0.000 0.471 40 E N -0.491 119.666 120.200 -0.071 0.000 2.287 40 E HA 0.312 4.661 4.350 -0.001 0.000 0.274 40 E C -1.342 175.231 176.600 -0.045 0.000 0.896 40 E CA -0.562 55.808 56.400 -0.050 0.000 0.788 40 E CB 1.062 30.735 29.700 -0.045 0.000 1.244 40 E HN 0.072 nan 8.360 nan 0.000 0.408 52 M N -0.554 119.056 119.600 0.016 0.000 2.561 52 M HA 0.213 4.693 4.480 -0.001 0.000 0.238 52 M C 0.896 177.219 176.300 0.038 0.000 1.131 52 M CA 0.967 56.278 55.300 0.017 0.000 1.046 52 M CB -0.504 32.095 32.600 -0.001 0.000 1.532 52 M HN 0.366 nan 8.290 nan 0.000 0.497 53 K N -0.874 119.551 120.400 0.043 0.000 2.438 53 K HA 0.329 4.648 4.320 -0.001 0.000 0.205 53 K C 1.399 178.034 176.600 0.059 0.000 1.033 53 K CA -0.230 56.091 56.287 0.057 0.000 1.089 53 K CB 0.475 33.001 32.500 0.043 0.000 0.857 53 K HN -0.126 nan 8.250 nan 0.000 0.522 54 K N 0.974 121.406 120.400 0.055 0.000 2.211 54 K HA 0.155 4.475 4.320 -0.001 0.000 0.201 54 K C 1.624 178.269 176.600 0.075 0.000 1.052 54 K CA 0.822 57.140 56.287 0.051 0.000 0.973 54 K CB 0.064 32.585 32.500 0.036 0.000 0.766 54 K HN 0.441 nan 8.250 nan 0.000 0.466 55 M N 0.627 120.287 119.600 0.100 0.000 2.156 55 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 55 M C 1.251 177.676 176.300 0.208 0.000 1.067 55 M CA 1.464 56.858 55.300 0.157 0.000 1.131 55 M CB -0.134 32.566 32.600 0.166 0.000 1.368 55 M HN -0.009 nan 8.290 nan 0.000 0.416 56 N N 0.095 118.908 118.700 0.189 0.000 2.084 56 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 56 N C 1.767 177.348 175.510 0.119 0.000 1.030 56 N CA 2.160 55.314 53.050 0.174 0.000 0.849 56 N CB -0.703 37.873 38.487 0.147 0.000 1.012 56 N HN 0.454 nan 8.380 nan 0.000 0.423 57 T N 1.081 115.688 114.554 0.088 0.000 2.867 57 T HA 0.037 4.386 4.350 -0.001 0.000 0.268 57 T C 2.073 176.804 174.700 0.052 0.000 1.057 57 T CA 0.521 62.656 62.100 0.058 0.000 1.136 57 T CB 0.007 68.899 68.868 0.041 0.000 0.874 57 T HN 0.086 nan 8.240 nan 0.000 0.466 58 L N -0.919 120.348 121.223 0.072 0.000 2.095 58 L HA 0.094 4.433 4.340 -0.001 0.000 0.204 58 L C 2.290 179.196 176.870 0.059 0.000 1.080 58 L CA 1.232 56.107 54.840 0.058 0.000 0.759 58 L CB -0.498 41.600 42.059 0.065 0.000 0.914 58 L HN 0.297 nan 8.230 nan 0.000 0.439 59 Y N 0.939 121.224 120.300 -0.026 0.000 2.165 59 Y HA -0.334 4.215 4.550 -0.001 0.000 0.286 59 Y C 2.747 178.583 175.900 -0.107 0.000 1.155 59 Y CA 1.942 59.985 58.100 -0.094 0.000 1.164 59 Y CB 0.031 38.334 38.460 -0.262 0.000 0.978 59 Y HN 0.012 nan 8.280 nan 0.000 0.513 60 K N 0.374 120.802 120.400 0.046 0.000 2.057 60 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 60 K C 2.252 178.819 176.600 -0.054 0.000 1.050 60 K CA 1.651 57.934 56.287 -0.007 0.000 0.935 60 K CB -0.196 32.319 32.500 0.025 0.000 0.715 60 K HN 0.195 nan 8.250 nan 0.000 0.439 61 K N 0.326 120.704 120.400 -0.036 0.000 2.147 61 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 61 K C 2.205 178.765 176.600 -0.067 0.000 1.049 61 K CA 1.184 57.447 56.287 -0.040 0.000 0.936 61 K CB 0.001 32.490 32.500 -0.018 0.000 0.722 61 K HN 0.172 nan 8.250 nan 0.000 0.446 62 M N 0.733 120.265 119.600 -0.112 0.000 2.098 62 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 62 M C 1.636 177.811 176.300 -0.210 0.000 1.072 62 M CA 1.809 57.019 55.300 -0.150 0.000 1.133 62 M CB -0.353 32.117 32.600 -0.217 0.000 1.344 62 M HN 0.010 nan 8.290 nan 0.000 0.414 63 E N 1.077 121.089 120.200 -0.313 0.000 2.187 63 E HA -0.232 4.117 4.350 -0.001 0.000 0.199 63 E C 1.549 178.060 176.600 -0.149 0.000 1.004 63 E CA 1.780 58.026 56.400 -0.256 0.000 0.813 63 E CB -0.246 29.329 29.700 -0.207 0.000 0.736 63 E HN 0.476 nan 8.360 nan 0.000 0.468 64 D N -1.374 118.960 120.400 -0.109 0.000 2.117 64 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 64 D C 1.837 178.104 176.300 -0.054 0.000 0.982 64 D CA 1.377 55.337 54.000 -0.068 0.000 0.828 64 D CB -0.582 40.184 40.800 -0.056 0.000 0.967 64 D HN 0.333 nan 8.370 nan 0.000 0.464 65 G N 0.367 109.129 108.800 -0.063 0.000 2.418 65 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 65 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 65 G C 1.871 176.742 174.900 -0.049 0.000 1.158 65 G CA 0.872 45.953 45.100 -0.033 0.000 0.771 65 G HN 0.242 nan 8.290 nan 0.000 0.545 66 V N 0.900 120.729 119.914 -0.143 0.000 2.261 66 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 66 V C 2.692 178.517 176.094 -0.448 0.000 1.047 66 V CA 2.129 64.257 62.300 -0.288 0.000 1.015 66 V CB -0.424 31.222 31.823 -0.294 0.000 0.642 66 V HN 0.339 nan 8.190 nan 0.000 0.446 67 K N -0.935 119.290 120.400 -0.292 0.000 2.362 67 K HA -0.157 4.163 4.320 -0.001 0.000 0.200 67 K C 2.072 178.625 176.600 -0.079 0.000 1.046 67 K CA 1.316 57.466 56.287 -0.229 0.000 0.952 67 K CB -0.225 32.209 32.500 -0.109 0.000 0.753 67 K HN 0.635 nan 8.250 nan 0.000 0.466 68 Y N 0.841 121.059 120.300 -0.137 0.000 2.395 68 Y HA 0.017 4.567 4.550 -0.001 0.000 0.293 68 Y C 1.859 177.727 175.900 -0.053 0.000 1.123 68 Y CA 0.793 58.848 58.100 -0.075 0.000 1.227 68 Y CB 0.055 38.475 38.460 -0.067 0.000 1.012 68 Y HN -0.045 nan 8.280 nan 0.000 0.552 69 A N -0.641 122.099 122.820 -0.134 0.000 2.251 69 A HA 0.161 4.480 4.320 -0.001 0.000 0.209 69 A C 0.325 177.939 177.584 0.051 0.000 1.187 69 A CA -0.065 51.888 52.037 -0.139 0.000 0.823 69 A CB -0.751 18.207 19.000 -0.072 0.000 0.846 69 A HN 0.616 nan 8.150 nan 0.000 0.486 93 D N 1.879 122.311 120.400 0.053 0.000 2.426 93 D HA 0.476 5.116 4.640 -0.001 0.000 0.261 93 D C 0.466 176.812 176.300 0.076 0.000 1.245 93 D CA 1.327 55.374 54.000 0.078 0.000 0.917 93 D CB 0.746 41.608 40.800 0.104 0.000 1.123 93 D HN 1.172 nan 8.370 nan 0.000 0.508 94 A N 4.326 127.174 122.820 0.045 0.000 2.386 94 A HA 0.380 4.700 4.320 -0.001 0.000 0.248 94 A C 0.714 178.295 177.584 -0.005 0.000 1.082 94 A CA -0.598 51.444 52.037 0.008 0.000 0.789 94 A CB 0.155 19.141 19.000 -0.023 0.000 1.025 94 A HN 0.685 nan 8.150 nan 0.000 0.490 95 I N -0.703 119.873 120.570 0.009 0.000 2.325 95 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 95 I C -0.130 175.996 176.117 0.015 0.000 1.019 95 I CA -0.265 61.084 61.300 0.082 0.000 1.302 95 I CB 0.519 38.580 38.000 0.102 0.000 1.401 95 I HN 0.741 nan 8.210 nan 0.000 0.485 96 Y N 4.237 124.546 120.300 0.016 0.000 2.337 96 Y HA 0.030 4.579 4.550 -0.001 0.000 0.293 96 Y C 1.448 177.266 175.900 -0.137 0.000 1.123 96 Y CA 0.749 58.849 58.100 -0.000 0.000 1.201 96 Y CB 0.345 38.826 38.460 0.036 0.000 1.011 96 Y HN 0.778 nan 8.280 nan 0.000 0.545 97 C N 1.499 120.699 119.300 -0.166 0.000 3.319 97 C HA 0.258 4.718 4.460 -0.001 0.000 0.258 97 C C -0.397 174.354 174.990 -0.397 0.000 1.068 97 C CA -1.378 57.343 59.018 -0.494 0.000 1.193 97 C CB -1.465 25.648 27.740 -1.044 0.000 1.770 97 C HN 0.246 nan 8.230 nan 0.000 0.604 98 K N 2.704 123.042 120.400 -0.103 0.000 2.448 98 K HA 0.163 4.483 4.320 -0.001 0.000 0.278 98 K C 0.285 176.894 176.600 0.015 0.000 1.009 98 K CA 0.882 57.192 56.287 0.038 0.000 0.995 98 K CB 0.293 32.815 32.500 0.037 0.000 0.917 98 K HN 0.805 nan 8.250 nan 0.000 0.481 99 Q N 3.918 123.798 119.800 0.133 0.000 2.401 99 Q HA -0.206 4.133 4.340 -0.001 0.000 0.344 99 Q C -0.317 175.741 176.000 0.097 0.000 1.395 99 Q CA 0.202 56.071 55.803 0.110 0.000 0.889 99 Q CB -0.617 28.141 28.738 0.034 0.000 1.081 99 Q HN 0.914 nan 8.270 nan 0.000 0.325 100 W N 2.572 123.857 121.300 -0.026 0.000 2.207 100 W HA -0.171 4.489 4.660 0.000 0.000 0.321 100 W C -0.920 175.566 176.519 -0.055 0.000 1.202 100 W CA 2.336 59.659 57.345 -0.037 0.000 1.151 100 W CB -1.590 27.855 29.460 -0.025 0.000 1.175 100 W HN 0.544 nan 8.180 nan 0.000 0.461 101 P HA -0.223 nan 4.420 nan 0.000 0.213 101 P C 1.150 178.432 177.300 -0.029 0.000 1.170 101 P CA 2.708 65.842 63.100 0.057 0.000 0.902 101 P CB -0.254 31.491 31.700 0.075 0.000 0.789 102 E N -0.926 119.265 120.200 -0.015 0.000 2.049 102 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 102 E C 2.206 178.751 176.600 -0.093 0.000 1.007 102 E CA 1.523 57.900 56.400 -0.039 0.000 0.809 102 E CB -1.517 28.172 29.700 -0.018 0.000 0.749 102 E HN 0.226 nan 8.360 nan 0.000 0.450 103 C N 0.188 119.405 119.300 -0.137 0.000 2.413 103 C HA -0.138 4.322 4.460 -0.001 0.000 0.276 103 C C 2.720 177.534 174.990 -0.292 0.000 1.236 103 C CA 0.868 59.764 59.018 -0.204 0.000 1.735 103 C CB -0.858 26.733 27.740 -0.249 0.000 2.031 103 C HN 0.282 nan 8.230 nan 0.000 0.474 104 V N 0.906 120.593 119.914 -0.378 0.000 2.332 104 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 104 V C 2.277 178.237 176.094 -0.224 0.000 1.055 104 V CA 1.801 63.804 62.300 -0.495 0.000 1.038 104 V CB -0.704 30.858 31.823 -0.437 0.000 0.651 104 V HN 0.577 nan 8.190 nan 0.000 0.450 105 K N 0.879 121.209 120.400 -0.117 0.000 2.027 105 K HA 0.026 4.345 4.320 -0.001 0.000 0.215 105 K C 1.002 177.583 176.600 -0.030 0.000 1.027 105 K CA 0.531 56.798 56.287 -0.034 0.000 0.967 105 K CB -0.168 32.320 32.500 -0.020 0.000 0.867 105 K HN 0.545 nan 8.250 nan 0.000 0.449 106 K N 1.652 122.030 120.400 -0.036 0.000 2.140 106 K HA 0.119 4.439 4.320 -0.001 0.000 0.237 106 K C 0.830 177.402 176.600 -0.046 0.000 1.045 106 K CA -0.532 55.737 56.287 -0.030 0.000 0.896 106 K CB 0.203 32.689 32.500 -0.022 0.000 1.122 106 K HN 0.132 nan 8.250 nan 0.000 0.503 107 M N -0.516 119.064 119.600 -0.035 0.000 2.114 107 M HA 0.258 4.738 4.480 -0.001 0.000 0.293 107 M C -0.913 175.366 176.300 -0.035 0.000 1.201 107 M CA 0.185 55.463 55.300 -0.036 0.000 1.107 107 M CB 0.558 33.146 32.600 -0.021 0.000 1.405 107 M HN 0.547 nan 8.290 nan 0.000 0.486 108 S N 0.288 115.969 115.700 -0.032 0.000 2.653 108 S HA 0.361 4.831 4.470 -0.001 0.000 0.268 108 S C -0.887 173.702 174.600 -0.017 0.000 1.153 108 S CA -0.763 57.422 58.200 -0.025 0.000 1.036 108 S CB 1.422 64.603 63.200 -0.031 0.000 1.103 108 S HN 0.797 nan 8.310 nan 0.000 0.466 109 T N 2.843 117.391 114.554 -0.011 0.000 2.918 109 T HA 0.296 4.646 4.350 -0.001 0.000 0.302 109 T C 0.733 175.430 174.700 -0.005 0.000 1.045 109 T CA -0.407 61.690 62.100 -0.006 0.000 1.114 109 T CB 0.041 68.906 68.868 -0.004 0.000 0.965 109 T HN 0.750 nan 8.240 nan 0.000 0.540 110 N N -2.054 116.645 118.700 -0.002 0.000 2.863 110 N HA -0.180 4.560 4.740 -0.001 0.000 0.245 110 N C 0.058 175.568 175.510 -0.001 0.000 1.001 110 N CA 0.852 53.901 53.050 -0.000 0.000 0.901 110 N CB -2.078 36.409 38.487 0.001 0.000 1.124 110 N HN 0.798 nan 8.380 nan 0.000 0.582 111 C N 1.480 120.777 119.300 -0.005 0.000 2.555 111 C HA 0.442 4.902 4.460 -0.001 0.000 0.385 111 C C 1.312 176.298 174.990 -0.006 0.000 1.296 111 C CA -1.033 57.981 59.018 -0.008 0.000 1.757 111 C CB -1.442 26.287 27.740 -0.019 0.000 2.445 111 C HN 0.328 nan 8.230 nan 0.000 0.571 112 I N 5.961 126.530 120.570 -0.001 0.000 2.882 112 I HA 0.194 4.364 4.170 -0.001 0.000 0.276 112 I C 1.026 177.140 176.117 -0.006 0.000 1.096 112 I CA 0.149 61.449 61.300 0.000 0.000 1.872 112 I CB -1.812 36.192 38.000 0.005 0.000 1.383 112 I HN 0.539 nan 8.210 nan 0.000 0.758 113 C N 0.735 120.025 119.300 -0.016 0.000 2.614 113 C HA 0.304 4.763 4.460 -0.001 0.000 0.288 113 C C 1.928 176.897 174.990 -0.034 0.000 2.416 113 C CA -0.205 58.794 59.018 -0.031 0.000 1.848 113 C CB 0.978 28.688 27.740 -0.050 0.000 1.922 113 C HN 0.789 nan 8.230 nan 0.000 0.512 114 L N -0.311 120.887 121.223 -0.041 0.000 2.694 114 L HA 0.127 4.466 4.340 -0.001 0.000 0.228 114 L C 1.918 178.827 176.870 0.066 0.000 1.048 114 L CA 0.338 55.154 54.840 -0.040 0.000 0.887 114 L CB -0.215 41.734 42.059 -0.183 0.000 1.265 114 L HN 0.751 nan 8.230 nan 0.000 0.492 115 L N -2.086 119.175 121.223 0.063 0.000 2.240 115 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 115 L C 2.146 179.000 176.870 -0.027 0.000 1.106 115 L CA 1.402 56.255 54.840 0.021 0.000 0.793 115 L CB -1.678 40.165 42.059 -0.360 0.000 0.927 115 L HN 0.096 nan 8.230 nan 0.000 0.446 116 C N -0.475 118.798 119.300 -0.044 0.000 2.486 116 C HA 0.088 4.547 4.460 -0.001 0.000 0.279 116 C C 2.731 177.727 174.990 0.010 0.000 1.302 116 C CA 0.209 59.210 59.018 -0.028 0.000 1.720 116 C CB -0.970 26.746 27.740 -0.040 0.000 2.030 116 C HN 0.598 nan 8.230 nan 0.000 0.490 117 L N 0.499 121.732 121.223 0.017 0.000 2.021 117 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 117 L C 2.449 179.352 176.870 0.056 0.000 1.074 117 L CA 1.795 56.652 54.840 0.029 0.000 0.760 117 L CB -0.666 41.404 42.059 0.019 0.000 0.889 117 L HN 0.246 nan 8.230 nan 0.000 0.433 118 L N -1.070 120.208 121.223 0.091 0.000 2.072 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 118 L C 2.615 179.572 176.870 0.145 0.000 1.079 118 L CA 1.405 56.330 54.840 0.142 0.000 0.752 118 L CB -1.345 40.866 42.059 0.253 0.000 0.906 118 L HN 0.366 nan 8.230 nan 0.000 0.436 119 R N -0.524 120.037 120.500 0.102 0.000 2.115 119 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 119 R C 2.055 178.410 176.300 0.091 0.000 1.100 119 R CA 0.878 57.020 56.100 0.071 0.000 0.980 119 R CB -0.013 30.288 30.300 0.002 0.000 0.875 119 R HN 0.210 nan 8.270 nan 0.000 0.445 120 M N 1.225 120.864 119.600 0.064 0.000 2.077 120 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 120 M C 2.502 178.837 176.300 0.059 0.000 1.070 120 M CA 2.323 57.654 55.300 0.050 0.000 1.125 120 M CB -0.939 31.676 32.600 0.026 0.000 1.339 120 M HN 0.144 nan 8.290 nan 0.000 0.409 121 K N -0.962 119.476 120.400 0.064 0.000 2.442 121 K HA -0.203 4.116 4.320 -0.001 0.000 0.199 121 K C 1.566 178.203 176.600 0.063 0.000 1.044 121 K CA 2.057 58.374 56.287 0.050 0.000 0.941 121 K CB -1.695 30.836 32.500 0.052 0.000 0.759 121 K HN 0.731 nan 8.250 nan 0.000 0.472 122 H N 1.180 120.256 119.070 0.011 0.000 2.276 122 H HA -0.033 4.523 4.556 -0.001 0.000 0.307 122 H C 2.113 177.429 175.328 -0.022 0.000 1.061 122 H CA 2.087 58.140 56.048 0.009 0.000 1.336 122 H CB 0.172 29.954 29.762 0.034 0.000 1.396 122 H HN 0.647 nan 8.280 nan 0.000 0.503 123 E N -0.629 119.637 120.200 0.110 0.000 2.481 123 E HA -0.056 4.294 4.350 -0.001 0.000 0.195 123 E C 1.685 178.228 176.600 -0.096 0.000 1.047 123 E CA 0.791 57.195 56.400 0.007 0.000 0.867 123 E CB -0.227 29.541 29.700 0.114 0.000 0.858 123 E HN 0.574 nan 8.360 nan 0.000 0.513 124 N N 0.141 118.786 118.700 -0.092 0.000 2.270 124 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 124 N C 1.778 177.117 175.510 -0.284 0.000 1.016 124 N CA 0.411 53.362 53.050 -0.165 0.000 0.870 124 N CB 0.160 38.595 38.487 -0.086 0.000 0.979 124 N HN -0.031 nan 8.380 nan 0.000 0.431 125 R N 1.350 121.725 120.500 -0.207 0.000 2.073 125 R HA -0.071 4.268 4.340 -0.001 0.000 0.229 125 R C 1.480 177.644 176.300 -0.226 0.000 1.120 125 R CA 1.089 57.073 56.100 -0.195 0.000 0.967 125 R CB -0.349 29.869 30.300 -0.136 0.000 0.862 125 R HN 0.440 nan 8.270 nan 0.000 0.436 126 K N 0.682 120.937 120.400 -0.241 0.000 2.551 126 K HA 0.050 4.370 4.320 -0.001 0.000 0.192 126 K C 1.771 178.280 176.600 -0.152 0.000 1.027 126 K CA 0.481 56.661 56.287 -0.178 0.000 1.059 126 K CB -0.095 32.297 32.500 -0.179 0.000 0.831 126 K HN 0.085 nan 8.250 nan 0.000 0.508 127 L N 0.113 121.181 121.223 -0.258 0.000 2.095 127 L HA -0.063 4.277 4.340 -0.001 0.000 0.204 127 L C 1.402 178.223 176.870 -0.082 0.000 1.080 127 L CA 1.397 56.089 54.840 -0.247 0.000 0.759 127 L CB -0.070 41.704 42.059 -0.476 0.000 0.914 127 L HN 0.342 nan 8.230 nan 0.000 0.439 128 Y N -1.177 119.103 120.300 -0.033 0.000 2.476 128 Y HA 0.082 4.631 4.550 -0.001 0.000 0.283 128 Y C 1.395 177.276 175.900 -0.033 0.000 1.109 128 Y CA -0.421 57.661 58.100 -0.029 0.000 1.246 128 Y CB 0.366 38.808 38.460 -0.030 0.000 1.068 128 Y HN 0.028 nan 8.280 nan 0.000 0.552 129 R N 2.044 122.592 120.500 0.081 0.000 2.346 129 R HA 0.125 4.465 4.340 -0.001 0.000 0.311 129 R C 1.058 177.360 176.300 0.003 0.000 0.983 129 R CA -0.264 55.855 56.100 0.031 0.000 0.880 129 R CB 1.183 31.481 30.300 -0.003 0.000 1.100 129 R HN 0.041 nan 8.270 nan 0.000 0.453 130 K N 2.652 123.059 120.400 0.012 0.000 1.985 130 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 130 K C -0.493 176.107 176.600 -0.000 0.000 1.047 130 K CA 1.545 57.836 56.287 0.008 0.000 0.932 130 K CB -0.016 32.493 32.500 0.015 0.000 0.716 130 K HN 0.612 nan 8.250 nan 0.000 0.439 131 D N 3.345 123.745 120.400 0.001 0.000 2.425 131 D HA 0.094 4.733 4.640 -0.001 0.000 0.247 131 D C -2.262 174.032 176.300 -0.009 0.000 1.147 131 D CA -1.457 52.544 54.000 0.003 0.000 0.879 131 D CB 0.396 41.203 40.800 0.010 0.000 1.179 131 D HN 0.191 nan 8.370 nan 0.000 0.456 132 P HA -0.054 nan 4.420 nan 0.000 0.261 132 P C -0.218 177.088 177.300 0.010 0.000 1.183 132 P CA -0.151 62.955 63.100 0.011 0.000 0.761 132 P CB 0.431 32.149 31.700 0.031 0.000 0.785 133 L N 3.765 124.991 121.223 0.006 0.000 2.439 133 L HA 0.303 4.643 4.340 -0.001 0.000 0.269 133 L C 0.983 177.887 176.870 0.057 0.000 1.179 133 L CA -0.129 54.718 54.840 0.013 0.000 0.828 133 L CB 0.758 42.823 42.059 0.010 0.000 1.106 133 L HN 0.282 nan 8.230 nan 0.000 0.467 134 V N 1.118 121.029 119.914 -0.004 0.000 3.130 134 V HA 0.488 4.608 4.120 -0.001 0.000 0.310 134 V C -0.349 175.669 176.094 -0.127 0.000 1.158 134 V CA -1.178 61.106 62.300 -0.027 0.000 1.029 134 V CB 2.130 33.916 31.823 -0.061 0.000 1.057 134 V HN 0.893 nan 8.190 nan 0.000 0.436 135 W N 3.418 124.478 121.300 -0.400 0.000 2.582 135 W HA 0.199 4.858 4.660 -0.001 0.000 0.336 135 W C 0.933 177.058 176.519 -0.658 0.000 1.152 135 W CA 1.338 58.352 57.345 -0.552 0.000 1.347 135 W CB 0.584 29.562 29.460 -0.802 0.000 1.173 135 W HN 1.354 nan 8.180 nan 0.000 0.575 136 V N 2.740 121.716 119.914 -1.564 0.000 3.191 136 V HA -0.373 3.746 4.120 -0.001 0.000 0.181 136 V C 0.428 176.175 176.094 -0.579 0.000 0.444 136 V CA 1.991 63.502 62.300 -1.315 0.000 1.114 136 V CB -2.294 28.934 31.823 -0.992 0.000 1.275 136 V HN 0.809 nan 8.190 nan 0.000 1.153 137 D N -1.958 118.185 120.400 -0.428 0.000 2.449 137 D HA 0.239 4.879 4.640 -0.001 0.000 0.255 137 D C 0.186 176.401 176.300 -0.141 0.000 1.121 137 D CA 0.863 54.742 54.000 -0.202 0.000 0.830 137 D CB 1.233 41.938 40.800 -0.159 0.000 1.280 137 D HN 0.622 nan 8.370 nan 0.000 0.522 138 C N 0.396 119.591 119.300 -0.176 0.000 2.547 138 C HA 0.501 4.961 4.460 -0.001 0.000 0.313 138 C C -0.219 174.708 174.990 -0.105 0.000 1.191 138 C CA -0.567 58.443 59.018 -0.013 0.000 1.474 138 C CB 0.012 27.852 27.740 0.166 0.000 2.081 138 C HN 0.307 nan 8.230 nan 0.000 0.476 139 Y N 3.176 123.483 120.300 0.012 0.000 2.555 139 Y HA 0.205 4.755 4.550 -0.001 0.000 0.259 139 Y C 1.763 178.002 175.900 0.566 0.000 1.179 139 Y CA -0.179 57.980 58.100 0.098 0.000 1.230 139 Y CB 0.000 38.378 38.460 -0.137 0.000 1.146 139 Y HN 0.933 nan 8.280 nan 0.000 0.526 140 C N -1.467 118.178 119.300 0.575 0.000 2.713 140 C HA 0.058 4.518 4.460 -0.001 0.000 0.330 140 C C 1.912 177.228 174.990 0.543 0.000 1.416 140 C CA -0.632 58.696 59.018 0.518 0.000 2.351 140 C CB -0.362 27.529 27.740 0.251 0.000 2.388 140 C HN 0.523 nan 8.230 nan 0.000 0.729 141 F N 1.373 121.290 119.950 -0.055 0.000 2.187 141 F HA 0.059 4.586 4.527 -0.000 0.000 0.295 141 F C 2.292 178.056 175.800 -0.062 0.000 1.091 141 F CA 2.040 59.833 58.000 -0.346 0.000 1.308 141 F CB -0.477 38.096 39.000 -0.712 0.000 1.030 141 F HN 0.662 nan 8.300 nan 0.000 0.487 142 D N -0.287 120.066 120.400 -0.078 0.000 2.092 142 D HA -0.247 4.393 4.640 -0.001 0.000 0.193 142 D C 2.476 178.709 176.300 -0.112 0.000 0.994 142 D CA 1.995 55.903 54.000 -0.154 0.000 0.828 142 D CB -0.923 39.775 40.800 -0.169 0.000 0.963 142 D HN 0.316 nan 8.370 nan 0.000 0.450 143 C N 0.812 120.110 119.300 -0.003 0.000 2.403 143 C HA -0.196 4.263 4.460 -0.001 0.000 0.277 143 C C 2.530 177.593 174.990 0.123 0.000 1.248 143 C CA 0.347 59.436 59.018 0.119 0.000 1.762 143 C CB -1.406 26.488 27.740 0.256 0.000 2.014 143 C HN 0.311 nan 8.230 nan 0.000 0.486 144 F N 2.562 122.484 119.950 -0.046 0.000 2.039 144 F HA -0.166 4.360 4.527 -0.001 0.000 0.294 144 F C 2.658 178.246 175.800 -0.354 0.000 1.130 144 F CA 2.063 59.849 58.000 -0.358 0.000 1.189 144 F CB -0.447 38.480 39.000 -0.120 0.000 0.983 144 F HN 0.176 nan 8.300 nan 0.000 0.471 145 R N -0.028 120.213 120.500 -0.432 0.000 2.328 145 R HA -0.109 4.231 4.340 -0.001 0.000 0.207 145 R C 1.669 177.775 176.300 -0.324 0.000 1.056 145 R CA 1.394 57.214 56.100 -0.468 0.000 1.016 145 R CB -0.699 29.310 30.300 -0.486 0.000 0.872 145 R HN 0.438 nan 8.270 nan 0.000 0.471 146 M N -0.216 119.232 119.600 -0.254 0.000 2.435 146 M HA 0.079 4.558 4.480 -0.001 0.000 0.265 146 M C 1.530 177.733 176.300 -0.160 0.000 1.104 146 M CA 0.895 56.101 55.300 -0.157 0.000 1.140 146 M CB -0.148 32.409 32.600 -0.071 0.000 1.372 146 M HN 0.372 nan 8.290 nan 0.000 0.456 147 W N 0.114 121.114 121.300 -0.500 0.000 2.539 147 W HA 0.093 4.752 4.660 -0.001 0.000 0.299 147 W C -0.233 175.869 176.519 -0.695 0.000 1.165 147 W CA 0.327 57.290 57.345 -0.636 0.000 1.400 147 W CB -0.185 28.738 29.460 -0.895 0.000 1.123 147 W HN -0.026 nan 8.180 nan 0.000 0.533 148 F N 1.031 120.665 119.950 -0.527 0.000 2.390 148 F HA 0.306 4.833 4.527 -0.001 0.000 0.307 148 F C 1.576 177.123 175.800 -0.423 0.000 1.227 148 F CA 0.216 57.890 58.000 -0.543 0.000 1.179 148 F CB 0.087 38.708 39.000 -0.632 0.000 1.280 148 F HN -0.128 nan 8.300 nan 0.000 0.548 149 G N 1.953 110.690 108.800 -0.106 0.000 3.636 149 G HA2 0.461 4.420 3.960 -0.001 0.000 0.260 149 G HA3 0.461 4.420 3.960 -0.001 0.000 0.260 149 G C -0.748 174.089 174.900 -0.105 0.000 1.014 149 G CA -0.299 44.727 45.100 -0.124 0.000 1.797 149 G HN 0.312 nan 8.290 nan 0.000 0.637 150 L N 0.692 121.833 121.223 -0.136 0.000 2.329 150 L HA 0.472 4.811 4.340 -0.001 0.000 0.279 150 L C -0.699 176.124 176.870 -0.078 0.000 1.014 150 L CA -1.138 53.641 54.840 -0.102 0.000 0.814 150 L CB 1.999 43.987 42.059 -0.119 0.000 1.257 150 L HN 0.036 nan 8.230 nan 0.000 0.424 151 D N 1.628 122.010 120.400 -0.029 0.000 2.332 151 D HA 0.233 4.872 4.640 -0.001 0.000 0.252 151 D C -0.158 176.164 176.300 0.037 0.000 1.050 151 D CA -0.445 53.550 54.000 -0.008 0.000 0.970 151 D CB 1.550 42.348 40.800 -0.003 0.000 1.141 151 D HN 0.175 nan 8.370 nan 0.000 0.485 152 L N 2.491 123.743 121.223 0.047 0.000 2.704 152 L HA 0.107 4.446 4.340 -0.001 0.000 0.279 152 L C -0.626 176.299 176.870 0.091 0.000 1.147 152 L CA 0.605 55.502 54.840 0.094 0.000 0.994 152 L CB -1.339 40.764 42.059 0.073 0.000 1.332 152 L HN 0.505 nan 8.230 nan 0.000 0.471 153 C N 4.068 123.443 119.300 0.126 0.000 2.931 153 C HA 0.328 4.787 4.460 -0.001 0.000 0.370 153 C C 1.164 176.237 174.990 0.138 0.000 1.071 153 C CA -0.730 58.352 59.018 0.107 0.000 1.266 153 C CB 1.444 29.233 27.740 0.083 0.000 1.691 153 C HN 0.908 nan 8.230 nan 0.000 0.511 154 E N 2.645 122.915 120.200 0.117 0.000 2.268 154 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 154 E C 1.980 178.663 176.600 0.138 0.000 0.995 154 E CA 1.218 57.695 56.400 0.127 0.000 0.836 154 E CB 0.136 29.927 29.700 0.151 0.000 0.763 154 E HN 0.988 nan 8.360 nan 0.000 0.491 155 G N 0.979 109.851 108.800 0.119 0.000 2.442 155 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 155 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 155 G C 1.645 176.630 174.900 0.143 0.000 1.141 155 G CA 1.171 46.336 45.100 0.109 0.000 0.763 155 G HN 0.180 nan 8.290 nan 0.000 0.554 156 T N 0.873 115.537 114.554 0.183 0.000 2.788 156 T HA -0.008 4.341 4.350 -0.001 0.000 0.268 156 T C 2.228 177.161 174.700 0.387 0.000 1.044 156 T CA 0.579 62.850 62.100 0.286 0.000 1.139 156 T CB -0.192 68.854 68.868 0.296 0.000 0.867 156 T HN 0.133 nan 8.240 nan 0.000 0.454 157 L N 0.701 122.109 121.223 0.308 0.000 2.127 157 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 157 L C 2.274 179.277 176.870 0.222 0.000 1.089 157 L CA 1.212 56.187 54.840 0.225 0.000 0.757 157 L CB -0.285 41.785 42.059 0.019 0.000 0.899 157 L HN 0.287 nan 8.230 nan 0.000 0.434 158 L N -0.769 120.554 121.223 0.168 0.000 2.156 158 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 158 L C 2.098 179.021 176.870 0.090 0.000 1.095 158 L CA 1.447 56.349 54.840 0.103 0.000 0.770 158 L CB -0.375 41.733 42.059 0.081 0.000 0.914 158 L HN 0.171 nan 8.230 nan 0.000 0.439 159 L N -1.874 119.437 121.223 0.147 0.000 2.072 159 L HA -0.194 4.145 4.340 -0.001 0.000 0.205 159 L C 2.354 179.261 176.870 0.061 0.000 1.079 159 L CA 1.588 56.508 54.840 0.133 0.000 0.752 159 L CB -0.439 41.743 42.059 0.205 0.000 0.906 159 L HN 0.556 nan 8.230 nan 0.000 0.436 160 W N 0.539 121.689 121.300 -0.250 0.000 2.332 160 W HA -0.288 4.371 4.660 -0.001 0.000 0.321 160 W C 2.732 179.148 176.519 -0.173 0.000 1.219 160 W CA 2.267 59.235 57.345 -0.629 0.000 1.277 160 W CB -0.721 28.359 29.460 -0.634 0.000 1.161 160 W HN 0.184 nan 8.180 nan 0.000 0.476 161 C N 0.825 120.146 119.300 0.035 0.000 2.398 161 C HA -0.255 4.204 4.460 -0.001 0.000 0.276 161 C C 2.278 177.113 174.990 -0.258 0.000 1.222 161 C CA 1.750 60.658 59.018 -0.183 0.000 1.746 161 C CB -1.417 26.198 27.740 -0.209 0.000 2.039 161 C HN 0.385 nan 8.230 nan 0.000 0.470 162 D N 0.230 120.538 120.400 -0.153 0.000 2.117 162 D HA -0.072 4.568 4.640 -0.001 0.000 0.198 162 D C 1.977 178.239 176.300 -0.064 0.000 0.982 162 D CA 0.683 54.627 54.000 -0.093 0.000 0.828 162 D CB -0.459 40.322 40.800 -0.032 0.000 0.967 162 D HN 0.320 nan 8.370 nan 0.000 0.464 163 I N 1.162 121.695 120.570 -0.062 0.000 2.493 163 I HA -0.140 4.030 4.170 -0.001 0.000 0.254 163 I C 1.994 178.092 176.117 -0.032 0.000 1.160 163 I CA 0.826 62.161 61.300 0.057 0.000 1.445 163 I CB -0.166 37.994 38.000 0.268 0.000 1.086 163 I HN 0.015 nan 8.210 nan 0.000 0.433 164 I N -2.218 118.187 120.570 -0.274 0.000 2.703 164 I HA 0.178 4.347 4.170 -0.001 0.000 0.259 164 I C 2.302 178.269 176.117 -0.250 0.000 1.151 164 I CA 1.070 62.142 61.300 -0.381 0.000 1.470 164 I CB -1.159 36.419 38.000 -0.703 0.000 1.112 164 I HN -0.008 nan 8.210 nan 0.000 0.437 165 G N 0.490 109.239 108.800 -0.085 0.000 2.498 165 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.219 165 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.219 165 G C 1.568 176.458 174.900 -0.017 0.000 1.119 165 G CA 0.611 45.732 45.100 0.036 0.000 0.766 165 G HN 0.564 nan 8.290 nan 0.000 0.552 166 Q N -0.800 118.974 119.800 -0.044 0.000 2.259 166 Q HA 0.059 4.399 4.340 -0.001 0.000 0.201 166 Q C 1.199 177.171 176.000 -0.047 0.000 0.938 166 Q CA 0.221 56.015 55.803 -0.016 0.000 0.872 166 Q CB 0.174 28.925 28.738 0.022 0.000 0.971 166 Q HN 0.306 nan 8.270 nan 0.000 0.494 167 T N 1.542 116.021 114.554 -0.125 0.000 2.901 167 T HA 0.086 4.436 4.350 -0.001 0.000 0.301 167 T C 0.565 175.115 174.700 -0.250 0.000 1.012 167 T CA -0.190 61.779 62.100 -0.218 0.000 1.135 167 T CB 0.775 69.359 68.868 -0.473 0.000 0.936 167 T HN 0.349 nan 8.240 nan 0.000 0.539 168 T N 2.873 117.331 114.554 -0.161 0.000 2.773 168 T HA 0.171 4.520 4.350 -0.001 0.000 0.337 168 T C 0.451 175.046 174.700 -0.176 0.000 1.086 168 T CA -0.211 61.851 62.100 -0.063 0.000 0.998 168 T CB -0.084 68.805 68.868 0.034 0.000 1.281 168 T HN 0.562 nan 8.240 nan 0.000 0.525 169 Y N 0.419 120.613 120.300 -0.176 0.000 3.103 169 Y HA 0.387 4.937 4.550 -0.001 0.000 0.389 169 Y C 2.031 177.809 175.900 -0.204 0.000 1.082 169 Y CA -0.223 57.763 58.100 -0.189 0.000 1.987 169 Y CB -1.614 36.768 38.460 -0.130 0.000 2.096 169 Y HN 0.715 nan 8.280 nan 0.000 0.423 170 R N -0.009 120.352 120.500 -0.231 0.000 2.788 170 R HA 0.133 4.473 4.340 -0.001 0.000 0.264 170 R C 0.245 176.215 176.300 -0.550 0.000 1.267 170 R CA 0.779 56.657 56.100 -0.370 0.000 1.213 170 R CB -1.101 28.960 30.300 -0.397 0.000 1.256 170 R HN 0.384 nan 8.270 nan 0.000 0.556 171 D N -1.104 119.074 120.400 -0.370 0.000 3.234 171 D HA 0.406 5.045 4.640 -0.001 0.000 0.281 171 D C 0.581 176.813 176.300 -0.114 0.000 1.405 171 D CA 0.184 54.031 54.000 -0.256 0.000 1.115 171 D CB 0.331 40.940 40.800 -0.318 0.000 1.198 171 D HN 0.286 nan 8.370 nan 0.000 0.388 172 L N 0.000 121.183 121.223 -0.066 0.000 2.949 172 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 172 L CA 0.000 54.849 54.840 0.016 0.000 0.813 172 L CB 0.000 42.065 42.059 0.010 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502