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 2av9_1_H DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEX GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.142 177.300 -0.263 0.000 1.155 5 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 5 P CB 0.000 31.653 31.700 -0.079 0.000 0.726 6 R N 1.606 121.829 120.500 -0.462 0.000 2.494 6 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 6 R C -1.994 174.213 176.300 -0.155 0.000 0.953 6 R CA -0.803 54.955 56.100 -0.569 0.000 1.098 6 R CB -0.648 29.339 30.300 -0.522 0.000 0.911 6 R HN 0.254 nan 8.270 nan 0.000 0.407 7 P HA -0.098 nan 4.420 nan 0.000 0.263 7 P C -0.630 176.884 177.300 0.356 0.000 1.175 7 P CA 0.693 63.938 63.100 0.241 0.000 0.761 7 P CB 0.454 32.366 31.700 0.354 0.000 0.794 8 L N 3.003 124.466 121.223 0.399 0.000 2.330 8 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 8 L C 1.956 179.087 176.870 0.435 0.000 1.013 8 L CA -0.898 54.178 54.840 0.393 0.000 0.816 8 L CB 1.146 43.313 42.059 0.180 0.000 1.287 8 L HN 0.288 nan 8.230 nan 0.000 0.435 9 R N 1.038 121.577 120.500 0.066 0.000 2.153 9 R HA -0.244 4.096 4.340 -0.000 0.000 0.252 9 R C 2.017 178.462 176.300 0.240 0.000 1.158 9 R CA 2.139 58.123 56.100 -0.192 0.000 0.975 9 R CB -0.179 29.846 30.300 -0.459 0.000 0.871 9 R HN 0.888 nan 8.270 nan 0.000 0.450 10 E N 0.600 120.889 120.200 0.148 0.000 2.472 10 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 10 E C 1.507 178.161 176.600 0.090 0.000 1.046 10 E CA 1.067 57.535 56.400 0.114 0.000 0.871 10 E CB -0.326 29.407 29.700 0.054 0.000 0.806 10 E HN 0.533 nan 8.360 nan 0.000 0.533 11 Q N -1.612 118.254 119.800 0.110 0.000 2.360 11 Q HA 0.224 4.564 4.340 -0.000 0.000 0.202 11 Q C -0.778 174.978 176.000 -0.407 0.000 0.915 11 Q CA 0.028 55.742 55.803 -0.149 0.000 0.943 11 Q CB 0.283 28.894 28.738 -0.210 0.000 1.064 11 Q HN 0.690 nan 8.270 nan 0.000 0.511 12 Y N -2.332 117.968 120.300 -0.000 0.000 2.446 12 Y HA 0.431 4.981 4.550 -0.000 0.000 0.345 12 Y C 0.777 176.511 175.900 -0.276 0.000 0.984 12 Y CA -0.600 57.396 58.100 -0.172 0.000 1.058 12 Y CB 1.208 39.509 38.460 -0.264 0.000 1.220 12 Y HN -0.150 nan 8.280 nan 0.000 0.455 13 L N 0.355 121.493 121.223 -0.142 0.000 2.253 13 L HA 0.245 4.585 4.340 -0.000 0.000 0.205 13 L C 0.009 176.820 176.870 -0.097 0.000 1.078 13 L CA 1.557 56.349 54.840 -0.081 0.000 0.805 13 L CB -0.597 41.431 42.059 -0.053 0.000 0.963 13 L HN 0.822 nan 8.230 nan 0.000 0.459 14 H N -1.946 116.894 119.070 -0.383 0.000 2.690 14 H HA 0.706 5.261 4.556 -0.000 0.000 0.368 14 H C -1.839 173.163 175.328 -0.543 0.000 1.150 14 H CA -1.538 54.336 56.048 -0.289 0.000 1.174 14 H CB 1.703 31.351 29.762 -0.189 0.000 1.684 14 H HN 0.204 nan 8.280 nan 0.000 0.538 15 F N 1.919 121.507 119.950 -0.603 0.000 2.551 15 F HA 0.365 4.892 4.527 -0.000 0.000 0.316 15 F C -0.510 175.057 175.800 -0.388 0.000 1.089 15 F CA -0.643 57.151 58.000 -0.342 0.000 0.915 15 F CB 2.307 41.180 39.000 -0.211 0.000 1.186 15 F HN 0.454 nan 8.300 nan 0.000 0.456 16 Q N 5.073 124.895 119.800 0.037 0.000 2.285 16 Q HA 0.418 4.758 4.340 -0.000 0.000 0.269 16 Q C -2.922 173.104 176.000 0.044 0.000 1.030 16 Q CA -2.218 53.613 55.803 0.047 0.000 0.788 16 Q CB 2.772 31.576 28.738 0.111 0.000 1.266 16 Q HN 0.248 nan 8.270 nan 0.000 0.438 17 P HA 0.167 nan 4.420 nan 0.000 0.268 17 P C -0.730 176.549 177.300 -0.035 0.000 1.205 17 P CA 0.320 63.409 63.100 -0.019 0.000 0.771 17 P CB 0.774 32.465 31.700 -0.014 0.000 0.858 18 I N 1.255 121.758 120.570 -0.112 0.000 2.545 18 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 18 I C 0.624 176.681 176.117 -0.100 0.000 1.040 18 I CA -0.932 60.300 61.300 -0.114 0.000 1.068 18 I CB 2.122 39.984 38.000 -0.230 0.000 1.251 18 I HN 0.297 nan 8.210 nan 0.000 0.424 19 S N 2.871 118.571 115.700 -0.000 0.000 2.565 19 S HA 0.377 4.846 4.470 -0.000 0.000 0.276 19 S C 0.191 174.859 174.600 0.112 0.000 1.326 19 S CA -0.681 57.550 58.200 0.052 0.000 1.045 19 S CB 0.874 64.126 63.200 0.087 0.000 0.918 19 S HN 0.694 nan 8.310 nan 0.000 0.505 20 T N 1.194 115.853 114.554 0.176 0.000 2.899 20 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 20 T C -0.080 174.858 174.700 0.397 0.000 1.004 20 T CA -0.976 61.303 62.100 0.298 0.000 1.043 20 T CB 0.473 69.549 68.868 0.346 0.000 1.013 20 T HN 0.759 nan 8.240 nan 0.000 0.518 21 R N -0.064 120.577 120.500 0.234 0.000 2.873 21 R HA 0.320 4.660 4.340 -0.000 0.000 0.264 21 R C 0.972 176.960 176.300 -0.521 0.000 1.026 21 R CA -1.086 55.004 56.100 -0.017 0.000 1.002 21 R CB 1.125 31.445 30.300 0.032 0.000 1.174 21 R HN 0.843 nan 8.270 nan 0.000 0.488 22 W N 1.477 122.133 121.300 -1.073 0.000 2.304 22 W HA -0.276 4.384 4.660 -0.000 0.000 0.315 22 W C 1.055 177.329 176.519 -0.408 0.000 1.233 22 W CA 2.043 58.690 57.345 -1.164 0.000 1.261 22 W CB 0.012 29.092 29.460 -0.633 0.000 1.150 22 W HN 0.640 nan 8.180 nan 0.000 0.494 23 H N 1.127 120.039 119.070 -0.262 0.000 2.539 23 H HA 0.064 4.620 4.556 -0.000 0.000 0.269 23 H C 1.471 176.686 175.328 -0.189 0.000 0.980 23 H CA 0.951 56.868 56.048 -0.218 0.000 1.152 23 H CB -0.568 29.185 29.762 -0.015 0.000 1.407 23 H HN 0.030 nan 8.280 nan 0.000 0.564 24 D N -0.076 120.224 120.400 -0.167 0.000 2.133 24 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 24 D C 0.263 176.485 176.300 -0.130 0.000 0.997 24 D CA 0.820 54.738 54.000 -0.137 0.000 0.840 24 D CB -0.247 40.557 40.800 0.006 0.000 0.947 24 D HN 0.322 nan 8.370 nan 0.000 0.452 25 N N 2.101 120.715 118.700 -0.143 0.000 2.458 25 N HA 0.033 4.773 4.740 -0.000 0.000 0.258 25 N C 0.084 175.502 175.510 -0.154 0.000 1.219 25 N CA 0.167 53.137 53.050 -0.134 0.000 0.902 25 N CB 0.712 39.084 38.487 -0.191 0.000 1.076 25 N HN 0.237 nan 8.380 nan 0.000 0.455 26 D N -0.169 120.157 120.400 -0.123 0.000 2.539 26 D HA 0.155 4.795 4.640 -0.000 0.000 0.276 26 D C 1.539 177.720 176.300 -0.198 0.000 1.206 26 D CA -0.577 53.327 54.000 -0.160 0.000 1.081 26 D CB 0.192 40.889 40.800 -0.173 0.000 1.142 26 D HN 0.481 nan 8.370 nan 0.000 0.595 27 I N -2.988 117.401 120.570 -0.301 0.000 2.850 27 I HA -0.159 4.010 4.170 -0.000 0.000 0.266 27 I C 0.790 176.777 176.117 -0.217 0.000 1.257 27 I CA 0.911 62.032 61.300 -0.298 0.000 1.465 27 I CB -0.630 37.128 38.000 -0.403 0.000 1.091 27 I HN 0.135 nan 8.210 nan 0.000 0.467 28 Y N 1.927 122.175 120.300 -0.087 0.000 2.457 28 Y HA 0.410 4.960 4.550 -0.000 0.000 0.263 28 Y C 2.019 177.770 175.900 -0.249 0.000 1.164 28 Y CA -0.321 57.715 58.100 -0.107 0.000 1.274 28 Y CB -0.104 38.331 38.460 -0.042 0.000 1.097 28 Y HN 0.371 nan 8.280 nan 0.000 0.523 29 G N -0.641 108.071 108.800 -0.146 0.000 2.157 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 29 G C 0.015 174.698 174.900 -0.363 0.000 0.982 29 G CA 0.094 45.024 45.100 -0.282 0.000 0.650 29 G HN 0.404 nan 8.290 nan 0.000 0.527 30 H N -1.096 118.000 119.070 0.043 0.000 2.797 30 H HA 0.580 5.136 4.556 -0.000 0.000 0.362 30 H C 0.288 175.644 175.328 0.047 0.000 1.183 30 H CA -0.648 55.434 56.048 0.057 0.000 1.197 30 H CB 1.461 31.273 29.762 0.083 0.000 1.835 30 H HN 0.068 nan 8.280 nan 0.000 0.567 31 V N 2.481 122.535 119.914 0.233 0.000 2.540 31 V HA -0.100 4.020 4.120 -0.000 0.000 0.297 31 V C 1.085 177.281 176.094 0.171 0.000 1.024 31 V CA 0.042 62.430 62.300 0.147 0.000 1.105 31 V CB -0.079 31.819 31.823 0.125 0.000 0.938 31 V HN 0.616 nan 8.190 nan 0.000 0.482 32 N N 4.950 123.676 118.700 0.044 0.000 2.508 32 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 32 N C 1.381 176.923 175.510 0.053 0.000 1.216 32 N CA -0.116 52.934 53.050 0.000 0.000 0.943 32 N CB 0.655 39.086 38.487 -0.094 0.000 1.113 32 N HN 0.821 nan 8.380 nan 0.000 0.447 33 N N 2.612 121.241 118.700 -0.118 0.000 2.258 33 N HA -0.150 4.590 4.740 -0.000 0.000 0.187 33 N C 1.365 176.896 175.510 0.036 0.000 1.012 33 N CA 1.172 54.030 53.050 -0.320 0.000 0.870 33 N CB -0.305 37.716 38.487 -0.777 0.000 0.977 33 N HN 0.255 nan 8.380 nan 0.000 0.434 34 V N 1.306 121.241 119.914 0.034 0.000 2.591 34 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 34 V C 2.335 178.456 176.094 0.044 0.000 1.053 34 V CA 1.833 64.198 62.300 0.109 0.000 1.068 34 V CB -0.880 30.936 31.823 -0.011 0.000 0.689 34 V HN 0.386 nan 8.190 nan 0.000 0.462 35 T N -0.633 113.864 114.554 -0.096 0.000 2.881 35 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 35 T C 1.728 175.991 174.700 -0.729 0.000 1.068 35 T CA 1.445 63.311 62.100 -0.389 0.000 1.131 35 T CB -0.408 68.207 68.868 -0.421 0.000 0.871 35 T HN 0.462 nan 8.240 nan 0.000 0.479 36 Y N 0.135 120.075 120.300 -0.600 0.000 2.315 36 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 36 Y C 1.961 177.330 175.900 -0.885 0.000 1.154 36 Y CA 0.580 58.294 58.100 -0.643 0.000 1.229 36 Y CB -0.803 37.355 38.460 -0.504 0.000 0.980 36 Y HN 0.360 nan 8.280 nan 0.000 0.540 37 Y N -1.565 118.469 120.300 -0.444 0.000 2.395 37 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 37 Y C 2.434 178.212 175.900 -0.204 0.000 1.123 37 Y CA 0.528 58.380 58.100 -0.414 0.000 1.227 37 Y CB -0.357 37.953 38.460 -0.250 0.000 1.012 37 Y HN 0.071 nan 8.280 nan 0.000 0.552 38 A N -0.114 122.635 122.820 -0.118 0.000 1.930 38 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 38 A C 1.749 179.373 177.584 0.067 0.000 1.175 38 A CA 1.238 53.227 52.037 -0.079 0.000 0.627 38 A CB -0.968 17.916 19.000 -0.192 0.000 0.815 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 F N -0.906 119.058 119.950 0.023 0.000 2.171 39 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 39 F C 2.064 178.016 175.800 0.253 0.000 1.090 39 F CA 0.238 58.287 58.000 0.082 0.000 1.293 39 F CB -1.219 37.791 39.000 0.017 0.000 1.013 39 F HN 0.199 nan 8.300 nan 0.000 0.486 40 F N 0.629 120.718 119.950 0.231 0.000 2.102 40 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 40 F C 2.408 178.332 175.800 0.207 0.000 1.105 40 F CA 1.266 59.405 58.000 0.232 0.000 1.239 40 F CB -1.257 37.897 39.000 0.257 0.000 0.991 40 F HN -0.019 nan 8.300 nan 0.000 0.474 41 D N -0.636 119.936 120.400 0.288 0.000 2.117 41 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 41 D C 2.230 178.628 176.300 0.164 0.000 0.982 41 D CA 1.566 55.626 54.000 0.100 0.000 0.828 41 D CB -0.213 40.596 40.800 0.015 0.000 0.967 41 D HN 0.137 nan 8.370 nan 0.000 0.464 42 T N 0.083 114.754 114.554 0.194 0.000 2.674 42 T HA -0.111 4.238 4.350 -0.000 0.000 0.265 42 T C 1.947 176.762 174.700 0.191 0.000 1.039 42 T CA 1.680 63.892 62.100 0.186 0.000 1.150 42 T CB -0.493 68.502 68.868 0.213 0.000 0.864 42 T HN 0.183 nan 8.240 nan 0.000 0.427 43 A N 1.116 124.064 122.820 0.213 0.000 1.865 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 43 A C 2.619 180.296 177.584 0.155 0.000 1.191 43 A CA 1.784 53.931 52.037 0.183 0.000 0.623 43 A CB -1.227 17.873 19.000 0.167 0.000 0.826 43 A HN 0.335 nan 8.150 nan 0.000 0.444 44 V N 1.039 121.008 119.914 0.092 0.000 2.287 44 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 44 V C 2.219 178.407 176.094 0.157 0.000 1.053 44 V CA 2.212 64.496 62.300 -0.026 0.000 1.027 44 V CB -0.890 30.748 31.823 -0.308 0.000 0.646 44 V HN 0.584 nan 8.190 nan 0.000 0.447 45 N N -0.475 118.343 118.700 0.197 0.000 2.354 45 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 45 N C 1.868 177.482 175.510 0.174 0.000 1.021 45 N CA 1.438 54.615 53.050 0.211 0.000 0.887 45 N CB -0.227 38.375 38.487 0.192 0.000 0.974 45 N HN 0.445 nan 8.380 nan 0.000 0.437 46 T N 0.668 115.325 114.554 0.172 0.000 2.684 46 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 46 T C 1.721 176.512 174.700 0.151 0.000 1.036 46 T CA 1.079 63.271 62.100 0.155 0.000 1.148 46 T CB -0.456 68.515 68.868 0.171 0.000 0.863 46 T HN 0.287 nan 8.240 nan 0.000 0.436 47 Y N 1.522 121.864 120.300 0.070 0.000 2.128 47 Y HA -0.175 4.374 4.550 -0.000 0.000 0.284 47 Y C 2.418 178.335 175.900 0.028 0.000 1.154 47 Y CA 1.041 59.147 58.100 0.010 0.000 1.149 47 Y CB -0.555 37.879 38.460 -0.044 0.000 0.976 47 Y HN -0.002 nan 8.280 nan 0.000 0.505 48 L N -0.405 120.915 121.223 0.163 0.000 2.156 48 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 48 L C 2.325 179.204 176.870 0.015 0.000 1.095 48 L CA 1.442 56.355 54.840 0.121 0.000 0.770 48 L CB -1.217 41.002 42.059 0.267 0.000 0.914 48 L HN 0.448 nan 8.230 nan 0.000 0.439 49 I N -1.040 119.548 120.570 0.029 0.000 2.277 49 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 49 I C 2.666 178.757 176.117 -0.043 0.000 1.094 49 I CA 1.338 62.644 61.300 0.010 0.000 1.393 49 I CB -0.241 37.783 38.000 0.040 0.000 1.078 49 I HN 0.321 nan 8.210 nan 0.000 0.417 50 E N 0.393 120.548 120.200 -0.074 0.000 2.046 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 50 E C 2.080 178.569 176.600 -0.184 0.000 0.982 50 E CA 0.914 57.255 56.400 -0.098 0.000 0.800 50 E CB 0.101 29.764 29.700 -0.062 0.000 0.756 50 E HN 0.167 nan 8.360 nan 0.000 0.449 51 R N -0.408 119.869 120.500 -0.371 0.000 2.282 51 R HA 0.080 4.420 4.340 -0.000 0.000 0.195 51 R C 1.593 177.706 176.300 -0.311 0.000 0.909 51 R CA 0.934 56.770 56.100 -0.441 0.000 1.039 51 R CB 0.305 30.090 30.300 -0.858 0.000 1.015 51 R HN 0.125 nan 8.270 nan 0.000 0.513 52 G N -1.200 107.455 108.800 -0.241 0.000 2.921 52 G HA2 0.218 4.178 3.960 -0.000 0.000 0.213 52 G HA3 0.218 4.178 3.960 -0.000 0.000 0.213 52 G C 0.812 175.668 174.900 -0.075 0.000 1.143 52 G CA 0.080 45.111 45.100 -0.116 0.000 0.764 52 G HN 0.498 nan 8.290 nan 0.000 0.542 53 G N -1.141 107.617 108.800 -0.070 0.000 2.168 53 G HA2 0.080 4.040 3.960 -0.000 0.000 0.257 53 G HA3 0.080 4.040 3.960 -0.000 0.000 0.257 53 G C 0.631 175.521 174.900 -0.017 0.000 0.997 53 G CA 0.385 45.460 45.100 -0.041 0.000 0.708 53 G HN 1.461 nan 8.290 nan 0.000 0.520 54 L N -0.202 121.021 121.223 0.000 0.000 2.578 54 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 54 L C 0.695 177.583 176.870 0.031 0.000 1.227 54 L CA 1.084 55.944 54.840 0.033 0.000 0.900 54 L CB 0.373 42.482 42.059 0.083 0.000 1.144 54 L HN 0.438 nan 8.230 nan 0.000 0.496 55 D N 2.279 122.698 120.400 0.032 0.000 2.472 55 D HA 0.367 5.007 4.640 -0.000 0.000 0.234 55 D C 1.163 177.484 176.300 0.035 0.000 1.088 55 D CA -0.034 53.982 54.000 0.027 0.000 0.882 55 D CB 0.794 41.605 40.800 0.018 0.000 1.037 55 D HN 0.598 nan 8.370 nan 0.000 0.520 56 I N 0.602 121.195 120.570 0.039 0.000 2.761 56 I HA -0.028 4.142 4.170 -0.000 0.000 0.261 56 I C 1.843 177.979 176.117 0.030 0.000 1.198 56 I CA 0.767 62.091 61.300 0.040 0.000 1.482 56 I CB -0.284 37.743 38.000 0.045 0.000 1.100 56 I HN 0.258 nan 8.210 nan 0.000 0.445 57 Q N 1.986 121.802 119.800 0.026 0.000 2.062 57 Q HA 0.184 4.524 4.340 -0.000 0.000 0.196 57 Q C 2.165 178.176 176.000 0.019 0.000 0.967 57 Q CA 1.476 57.292 55.803 0.021 0.000 0.832 57 Q CB -1.051 27.698 28.738 0.019 0.000 0.899 57 Q HN 0.711 nan 8.270 nan 0.000 0.442 58 G N -0.716 108.095 108.800 0.019 0.000 3.651 58 G HA2 0.456 4.416 3.960 -0.000 0.000 0.267 58 G HA3 0.456 4.416 3.960 -0.000 0.000 0.267 58 G C 0.702 175.613 174.900 0.018 0.000 1.009 58 G CA 0.524 45.633 45.100 0.016 0.000 0.866 58 G HN 0.781 nan 8.290 nan 0.000 0.488 59 G N -0.285 108.529 108.800 0.022 0.000 2.491 59 G HA2 0.398 4.358 3.960 -0.000 0.000 0.238 59 G HA3 0.398 4.358 3.960 -0.000 0.000 0.238 59 G C 0.729 175.645 174.900 0.027 0.000 1.277 59 G CA 0.632 45.746 45.100 0.024 0.000 0.851 59 G HN 0.341 nan 8.290 nan 0.000 0.573 60 E N 0.198 120.413 120.200 0.025 0.000 2.299 60 E HA 0.296 4.646 4.350 -0.000 0.000 0.193 60 E C 0.877 177.502 176.600 0.041 0.000 0.998 60 E CA 0.639 57.055 56.400 0.027 0.000 0.851 60 E CB 0.168 29.879 29.700 0.019 0.000 0.795 60 E HN 0.418 nan 8.360 nan 0.000 0.492 61 V N 1.037 120.984 119.914 0.054 0.000 2.555 61 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 61 V C -0.082 176.096 176.094 0.140 0.000 1.038 61 V CA -0.668 61.691 62.300 0.098 0.000 0.887 61 V CB 1.427 33.303 31.823 0.089 0.000 0.991 61 V HN 0.578 nan 8.190 nan 0.000 0.434 62 I N 0.893 121.559 120.570 0.160 0.000 2.934 62 I HA 0.981 5.151 4.170 -0.000 0.000 0.306 62 I C 0.181 176.301 176.117 0.006 0.000 1.110 62 I CA -0.828 60.538 61.300 0.110 0.000 1.019 62 I CB 2.431 40.446 38.000 0.026 0.000 1.227 62 I HN 0.634 nan 8.210 nan 0.000 0.434 63 G N 4.745 113.356 108.800 -0.315 0.000 2.335 63 G HA2 0.634 4.594 3.960 -0.000 0.000 0.314 63 G HA3 0.634 4.594 3.960 -0.000 0.000 0.314 63 G C -0.902 173.637 174.900 -0.601 0.000 1.129 63 G CA -0.648 43.804 45.100 -1.079 0.000 0.912 63 G HN 0.563 nan 8.290 nan 0.000 0.443 64 L N 2.631 123.680 121.223 -0.290 0.000 2.307 64 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 64 L C 0.080 177.051 176.870 0.168 0.000 1.023 64 L CA -1.102 53.723 54.840 -0.024 0.000 0.810 64 L CB 2.119 44.159 42.059 -0.032 0.000 1.231 64 L HN 0.150 nan 8.230 nan 0.000 0.423 65 V N 4.314 124.339 119.914 0.185 0.000 2.479 65 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 65 V C 0.942 177.080 176.094 0.074 0.000 1.031 65 V CA 0.078 62.457 62.300 0.132 0.000 1.038 65 V CB 1.267 33.055 31.823 -0.058 0.000 0.981 65 V HN 0.713 nan 8.190 nan 0.000 0.478 66 V N 1.951 121.927 119.914 0.102 0.000 3.645 66 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 66 V C 0.516 176.646 176.094 0.061 0.000 1.356 66 V CA 0.769 63.106 62.300 0.063 0.000 1.051 66 V CB 0.273 32.130 31.823 0.056 0.000 0.828 66 V HN 0.872 nan 8.190 nan 0.000 0.441 67 S N 0.027 115.787 115.700 0.099 0.000 2.587 67 S HA 0.818 5.288 4.470 -0.000 0.000 0.269 67 S C -0.686 174.022 174.600 0.179 0.000 1.154 67 S CA 0.115 58.374 58.200 0.097 0.000 0.824 67 S CB 1.719 64.972 63.200 0.088 0.000 1.118 67 S HN 1.458 nan 8.310 nan 0.000 0.462 68 S N -0.023 115.782 115.700 0.175 0.000 2.588 68 S HA 0.952 5.422 4.470 -0.000 0.000 0.269 68 S C -0.858 173.931 174.600 0.314 0.000 1.157 68 S CA -0.305 58.094 58.200 0.331 0.000 0.824 68 S CB 1.163 64.565 63.200 0.337 0.000 1.126 68 S HN 2.271 nan 8.310 nan 0.000 0.464 69 S N -0.946 115.020 115.700 0.443 0.000 2.587 69 S HA 0.817 5.287 4.470 -0.000 0.000 0.269 69 S C -1.342 173.421 174.600 0.271 0.000 1.154 69 S CA -0.857 57.538 58.200 0.326 0.000 0.824 69 S CB 1.224 64.529 63.200 0.176 0.000 1.118 69 S HN 1.795 nan 8.310 nan 0.000 0.462 70 C N 1.587 120.910 119.300 0.040 0.000 2.931 70 C HA 0.683 5.143 4.460 -0.000 0.000 0.370 70 C C -2.021 172.654 174.990 -0.524 0.000 1.071 70 C CA -0.297 58.510 59.018 -0.352 0.000 1.266 70 C CB 0.774 27.954 27.740 -0.933 0.000 1.691 70 C HN 0.971 nan 8.230 nan 0.000 0.511 71 D N 2.997 123.027 120.400 -0.617 0.000 2.256 71 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 71 D C -1.344 174.255 176.300 -1.167 0.000 1.042 71 D CA 0.045 53.646 54.000 -0.666 0.000 0.841 71 D CB 1.479 42.017 40.800 -0.437 0.000 1.223 71 D HN 0.576 nan 8.370 nan 0.000 0.470 72 Y N 1.269 121.100 120.300 -0.782 0.000 2.328 72 Y HA 0.229 4.779 4.550 -0.000 0.000 0.333 72 Y C 0.476 176.027 175.900 -0.582 0.000 0.958 72 Y CA -0.817 56.852 58.100 -0.719 0.000 1.167 72 Y CB 0.793 38.930 38.460 -0.539 0.000 1.151 72 Y HN 0.275 nan 8.280 nan 0.000 0.470 73 F N 0.715 120.678 119.950 0.022 0.000 2.500 73 F HA 0.548 5.075 4.527 -0.000 0.000 0.285 73 F C 1.004 176.810 175.800 0.010 0.000 1.088 73 F CA -0.124 57.883 58.000 0.011 0.000 1.432 73 F CB 0.210 39.208 39.000 -0.004 0.000 1.131 73 F HN 0.427 nan 8.300 nan 0.000 0.582 74 A N 0.496 123.418 122.820 0.170 0.000 2.549 74 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 74 A C -2.800 174.817 177.584 0.055 0.000 1.061 74 A CA -1.423 50.666 52.037 0.086 0.000 0.690 74 A CB 0.784 19.841 19.000 0.095 0.000 1.287 74 A HN -0.131 nan 8.150 nan 0.000 0.402 75 P HA 0.510 nan 4.420 nan 0.000 0.277 75 P C -0.325 176.955 177.300 -0.034 0.000 1.240 75 P CA -0.174 62.855 63.100 -0.119 0.000 0.798 75 P CB 1.381 32.714 31.700 -0.610 0.000 0.979 76 V N -1.728 118.239 119.914 0.088 0.000 2.960 76 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 76 V C -0.800 175.398 176.094 0.173 0.000 1.087 76 V CA -1.350 61.011 62.300 0.102 0.000 0.982 76 V CB 1.487 33.359 31.823 0.082 0.000 1.039 76 V HN 0.791 nan 8.190 nan 0.000 0.437 77 A N 2.387 125.304 122.820 0.161 0.000 2.422 77 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 77 A C -0.876 176.788 177.584 0.133 0.000 1.041 77 A CA -0.641 51.506 52.037 0.184 0.000 0.708 77 A CB 1.285 20.414 19.000 0.214 0.000 1.257 77 A HN 1.578 nan 8.150 nan 0.000 0.414 78 F N 4.698 124.663 119.950 0.024 0.000 2.635 78 F HA 0.314 4.841 4.527 -0.000 0.000 0.379 78 F C -1.395 174.422 175.800 0.027 0.000 1.094 78 F CA -0.625 57.389 58.000 0.023 0.000 1.300 78 F CB 0.894 39.894 39.000 0.000 0.000 1.035 78 F HN 0.355 nan 8.300 nan 0.000 0.581 79 P HA 0.057 nan 4.420 nan 0.000 0.254 79 P C -0.893 176.232 177.300 -0.291 0.000 1.620 79 P CA 0.005 62.543 63.100 -0.936 0.000 1.050 79 P CB 0.119 31.203 31.700 -1.028 0.000 1.539 80 Q N 1.009 120.726 119.800 -0.139 0.000 2.386 80 Q HA 0.096 4.435 4.340 -0.000 0.000 0.282 80 Q C 0.399 176.372 176.000 -0.045 0.000 1.050 80 Q CA 0.301 56.066 55.803 -0.063 0.000 0.918 80 Q CB 0.665 29.393 28.738 -0.017 0.000 1.266 80 Q HN 0.211 nan 8.270 nan 0.000 0.423 81 R N 2.482 122.955 120.500 -0.045 0.000 2.265 81 R HA 0.368 4.708 4.340 -0.000 0.000 0.314 81 R C -0.171 176.095 176.300 -0.057 0.000 1.053 81 R CA -0.239 55.833 56.100 -0.046 0.000 0.931 81 R CB -0.035 30.241 30.300 -0.040 0.000 1.024 81 R HN 0.502 nan 8.270 nan 0.000 0.457 82 I N -1.499 119.011 120.570 -0.100 0.000 2.846 82 I HA 0.540 4.710 4.170 -0.000 0.000 0.307 82 I C -0.282 175.765 176.117 -0.118 0.000 1.053 82 I CA -0.940 60.284 61.300 -0.127 0.000 1.050 82 I CB 2.164 40.014 38.000 -0.251 0.000 1.239 82 I HN 0.498 nan 8.210 nan 0.000 0.439 86 L N 1.418 122.563 121.223 -0.131 0.000 2.438 86 L HA 0.989 5.328 4.340 -0.000 0.000 0.270 86 L C -0.284 176.593 176.870 0.012 0.000 0.972 86 L CA -0.752 54.068 54.840 -0.033 0.000 0.831 86 L CB 1.808 43.812 42.059 -0.092 0.000 1.273 86 L HN 0.960 nan 8.230 nan 0.000 0.405 87 R N 3.331 123.849 120.500 0.031 0.000 2.739 87 R HA 0.851 5.191 4.340 -0.000 0.000 0.271 87 R C -1.891 174.368 176.300 -0.068 0.000 1.010 87 R CA -1.028 55.035 56.100 -0.061 0.000 0.897 87 R CB 1.725 31.948 30.300 -0.128 0.000 1.236 87 R HN 0.275 nan 8.270 nan 0.000 0.466 88 V N 2.067 121.924 119.914 -0.095 0.000 2.394 88 V HA 0.478 4.597 4.120 -0.000 0.000 0.282 88 V C 0.692 176.711 176.094 -0.124 0.000 1.031 88 V CA 0.179 62.406 62.300 -0.121 0.000 0.881 88 V CB 0.939 32.693 31.823 -0.116 0.000 0.982 88 V HN 1.042 nan 8.190 nan 0.000 0.451 89 A N 5.570 128.306 122.820 -0.141 0.000 2.109 89 A HA 0.505 4.825 4.320 -0.000 0.000 0.220 89 A C 1.428 178.950 177.584 -0.104 0.000 1.613 89 A CA 0.950 52.918 52.037 -0.115 0.000 0.620 89 A CB -0.271 18.666 19.000 -0.105 0.000 1.212 89 A HN 0.867 nan 8.150 nan 0.000 0.508 90 R N -0.563 119.871 120.500 -0.109 0.000 2.368 90 R HA 0.670 5.010 4.340 -0.000 0.000 0.302 90 R C -1.052 175.186 176.300 -0.104 0.000 1.002 90 R CA -0.364 55.683 56.100 -0.088 0.000 0.929 90 R CB 0.178 30.438 30.300 -0.066 0.000 1.073 90 R HN 0.757 nan 8.270 nan 0.000 0.464 91 L N 2.635 123.814 121.223 -0.074 0.000 2.318 91 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 91 L C 0.620 177.472 176.870 -0.030 0.000 1.008 91 L CA -0.349 54.456 54.840 -0.059 0.000 0.846 91 L CB 1.550 43.578 42.059 -0.052 0.000 1.220 91 L HN 0.881 nan 8.230 nan 0.000 0.423 92 G N 2.660 111.450 108.800 -0.016 0.000 2.543 92 G HA2 0.087 4.047 3.960 -0.000 0.000 0.267 92 G HA3 0.087 4.047 3.960 -0.000 0.000 0.267 92 G C 0.426 175.335 174.900 0.016 0.000 1.406 92 G CA -0.081 45.020 45.100 0.001 0.000 1.048 92 G HN 0.618 nan 8.290 nan 0.000 0.548 93 N N -1.090 117.623 118.700 0.021 0.000 2.106 93 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 93 N C 1.897 177.438 175.510 0.052 0.000 1.029 93 N CA 1.921 54.987 53.050 0.026 0.000 0.848 93 N CB 0.199 38.700 38.487 0.022 0.000 1.007 93 N HN 0.249 nan 8.380 nan 0.000 0.423 94 S N -1.905 113.843 115.700 0.081 0.000 2.632 94 S HA 0.248 4.718 4.470 -0.000 0.000 0.237 94 S C -0.405 174.321 174.600 0.210 0.000 1.037 94 S CA -0.314 57.967 58.200 0.136 0.000 1.009 94 S CB 0.328 63.588 63.200 0.100 0.000 0.974 94 S HN 0.489 nan 8.310 nan 0.000 0.544 95 S N 0.029 115.821 115.700 0.154 0.000 2.588 95 S HA 0.828 5.297 4.470 -0.000 0.000 0.275 95 S C -1.262 173.379 174.600 0.068 0.000 1.130 95 S CA -0.695 57.581 58.200 0.127 0.000 0.855 95 S CB 2.078 65.314 63.200 0.060 0.000 1.116 95 S HN 0.048 nan 8.310 nan 0.000 0.472 96 V N 0.695 120.603 119.914 -0.010 0.000 2.888 96 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 96 V C -1.309 174.548 176.094 -0.396 0.000 1.114 96 V CA -0.167 62.011 62.300 -0.204 0.000 0.940 96 V CB 2.193 33.867 31.823 -0.248 0.000 1.021 96 V HN 1.078 nan 8.190 nan 0.000 0.426 97 Q N 5.378 124.944 119.800 -0.391 0.000 2.368 97 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 97 Q C -1.495 174.234 176.000 -0.453 0.000 1.009 97 Q CA -0.422 55.166 55.803 -0.358 0.000 0.818 97 Q CB 1.397 30.030 28.738 -0.175 0.000 1.239 97 Q HN 0.765 nan 8.270 nan 0.000 0.464 98 Y N 1.605 121.671 120.300 -0.390 0.000 2.299 98 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 98 Y C 1.042 176.725 175.900 -0.362 0.000 1.164 98 Y CA -0.602 57.227 58.100 -0.452 0.000 1.234 98 Y CB 1.220 39.191 38.460 -0.814 0.000 1.219 98 Y HN 0.576 nan 8.280 nan 0.000 0.497 99 E N 3.897 124.043 120.200 -0.091 0.000 2.171 99 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 99 E C -1.455 175.158 176.600 0.023 0.000 0.916 99 E CA -0.763 55.605 56.400 -0.053 0.000 0.774 99 E CB 2.222 31.919 29.700 -0.005 0.000 1.128 99 E HN 0.453 nan 8.360 nan 0.000 0.403 100 L N 1.431 122.573 121.223 -0.136 0.000 2.371 100 L HA 0.783 5.122 4.340 -0.000 0.000 0.262 100 L C -0.922 175.795 176.870 -0.255 0.000 1.006 100 L CA -0.666 54.008 54.840 -0.277 0.000 0.818 100 L CB 2.169 43.796 42.059 -0.720 0.000 1.354 100 L HN 0.682 nan 8.230 nan 0.000 0.415 101 A N 2.326 124.878 122.820 -0.446 0.000 2.486 101 A HA 0.742 5.062 4.320 -0.000 0.000 0.300 101 A C -1.702 175.602 177.584 -0.468 0.000 1.048 101 A CA -0.442 51.292 52.037 -0.505 0.000 0.696 101 A CB 1.558 20.032 19.000 -0.876 0.000 1.278 101 A HN 0.677 nan 8.150 nan 0.000 0.405 102 L N 2.151 123.165 121.223 -0.348 0.000 2.275 102 L HA 0.821 5.161 4.340 -0.000 0.000 0.288 102 L C -1.651 174.972 176.870 -0.412 0.000 1.046 102 L CA -0.432 54.291 54.840 -0.195 0.000 0.805 102 L CB 0.449 42.530 42.059 0.037 0.000 1.193 102 L HN 0.628 nan 8.230 nan 0.000 0.426 103 F N 4.381 124.339 119.950 0.013 0.000 2.522 103 F HA 0.498 5.025 4.527 -0.000 0.000 0.324 103 F C -0.180 175.607 175.800 -0.021 0.000 1.077 103 F CA -0.701 57.306 58.000 0.011 0.000 0.944 103 F CB 1.581 40.582 39.000 0.001 0.000 1.175 103 F HN 0.232 nan 8.300 nan 0.000 0.468 104 L N 1.543 122.867 121.223 0.168 0.000 2.395 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 104 L C 0.803 177.705 176.870 0.053 0.000 1.133 104 L CA -0.604 54.281 54.840 0.075 0.000 0.812 104 L CB 0.636 42.728 42.059 0.055 0.000 1.125 104 L HN 0.835 nan 8.230 nan 0.000 0.452 105 E N 1.869 122.071 120.200 0.003 0.000 2.966 105 E HA 0.215 4.565 4.350 -0.000 0.000 0.254 105 E C 1.198 177.777 176.600 -0.035 0.000 0.923 105 E CA 0.478 56.859 56.400 -0.031 0.000 0.960 105 E CB -0.658 29.020 29.700 -0.036 0.000 0.901 105 E HN 1.000 nan 8.360 nan 0.000 0.525 106 G N 2.264 111.021 108.800 -0.071 0.000 2.203 106 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 106 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 106 G C 0.300 175.173 174.900 -0.044 0.000 1.012 106 G CA 0.655 45.711 45.100 -0.074 0.000 0.749 106 G HN 0.815 nan 8.290 nan 0.000 0.512 107 Q N -1.324 118.468 119.800 -0.013 0.000 2.282 107 Q HA 0.531 4.871 4.340 -0.000 0.000 0.260 107 Q C 1.249 177.280 176.000 0.053 0.000 0.964 107 Q CA -0.873 54.953 55.803 0.039 0.000 0.880 107 Q CB 1.516 30.309 28.738 0.091 0.000 1.286 107 Q HN 0.310 nan 8.270 nan 0.000 0.445 108 R N 1.420 121.950 120.500 0.049 0.000 2.075 108 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 108 R C -0.209 176.228 176.300 0.229 0.000 1.114 108 R CA 1.010 57.139 56.100 0.049 0.000 0.972 108 R CB 0.475 30.786 30.300 0.019 0.000 0.869 108 R HN 0.624 nan 8.270 nan 0.000 0.437 109 E N 0.322 120.666 120.200 0.241 0.000 2.301 109 E HA 0.328 4.678 4.350 -0.000 0.000 0.275 109 E C -0.911 175.866 176.600 0.294 0.000 1.030 109 E CA -0.477 56.076 56.400 0.255 0.000 0.852 109 E CB 1.426 31.183 29.700 0.095 0.000 1.060 109 E HN 0.236 nan 8.360 nan 0.000 0.401 110 A N 1.885 124.773 122.820 0.114 0.000 2.462 110 A HA 0.019 4.339 4.320 -0.000 0.000 0.243 110 A C 0.803 178.408 177.584 0.035 0.000 1.076 110 A CA -0.518 51.330 52.037 -0.314 0.000 0.773 110 A CB 0.233 18.964 19.000 -0.448 0.000 1.010 110 A HN 0.958 nan 8.150 nan 0.000 0.493 111 C N 1.367 120.675 119.300 0.013 0.000 2.481 111 C HA 0.457 4.917 4.460 -0.000 0.000 0.275 111 C C 1.385 176.493 174.990 0.198 0.000 1.419 111 C CA 1.135 60.249 59.018 0.161 0.000 1.773 111 C CB -1.704 26.123 27.740 0.144 0.000 1.862 111 C HN 1.093 nan 8.230 nan 0.000 0.530 112 A N -1.106 121.777 122.820 0.106 0.000 2.583 112 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 112 A C -1.588 175.942 177.584 -0.090 0.000 1.045 112 A CA 0.300 52.210 52.037 -0.211 0.000 0.672 112 A CB 0.212 19.069 19.000 -0.239 0.000 1.283 112 A HN 0.935 nan 8.150 nan 0.000 0.419 113 A N -0.281 122.434 122.820 -0.174 0.000 2.577 113 A HA 0.960 5.280 4.320 -0.000 0.000 0.297 113 A C -0.141 177.452 177.584 0.016 0.000 1.060 113 A CA 0.317 52.371 52.037 0.028 0.000 0.697 113 A CB 1.004 20.118 19.000 0.191 0.000 1.281 113 A HN 2.647 nan 8.150 nan 0.000 0.402 114 G N 0.343 109.201 108.800 0.097 0.000 2.731 114 G HA2 0.769 4.729 3.960 -0.000 0.000 0.309 114 G HA3 0.769 4.729 3.960 -0.000 0.000 0.309 114 G C -1.318 173.562 174.900 -0.032 0.000 1.273 114 G CA -0.719 44.452 45.100 0.119 0.000 0.798 114 G HN 0.845 nan 8.290 nan 0.000 0.509 115 R N -1.250 119.292 120.500 0.069 0.000 2.774 115 R HA 0.694 5.034 4.340 -0.000 0.000 0.272 115 R C -1.440 175.002 176.300 0.238 0.000 1.000 115 R CA -0.732 55.378 56.100 0.017 0.000 0.906 115 R CB 2.339 32.663 30.300 0.042 0.000 1.227 115 R HN 0.754 nan 8.270 nan 0.000 0.468 116 F N -1.980 118.009 119.950 0.066 0.000 2.713 116 F HA 0.686 5.212 4.527 -0.000 0.000 0.311 116 F C -1.745 174.113 175.800 0.097 0.000 1.141 116 F CA -1.234 56.834 58.000 0.113 0.000 0.939 116 F CB 1.196 40.290 39.000 0.157 0.000 1.325 116 F HN 0.135 nan 8.300 nan 0.000 0.453 117 V N 1.768 121.883 119.914 0.336 0.000 2.398 117 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 117 V C -0.630 175.649 176.094 0.308 0.000 1.026 117 V CA -0.474 61.919 62.300 0.156 0.000 0.868 117 V CB 1.228 33.106 31.823 0.093 0.000 0.982 117 V HN 0.859 nan 8.190 nan 0.000 0.443 118 H N 2.252 121.456 119.070 0.223 0.000 2.502 118 H HA 0.562 5.118 4.556 -0.000 0.000 0.327 118 H C -0.511 174.742 175.328 -0.125 0.000 1.099 118 H CA -0.627 55.441 56.048 0.033 0.000 1.323 118 H CB 1.843 31.536 29.762 -0.115 0.000 1.450 118 H HN 0.442 nan 8.280 nan 0.000 0.502 119 V N 4.868 124.771 119.914 -0.018 0.000 2.483 119 V HA 0.129 4.249 4.120 -0.000 0.000 0.295 119 V C -0.413 175.535 176.094 -0.245 0.000 1.035 119 V CA -0.560 61.706 62.300 -0.057 0.000 0.896 119 V CB 0.911 32.741 31.823 0.012 0.000 0.986 119 V HN 0.569 nan 8.190 nan 0.000 0.447 120 F N 4.599 124.582 119.950 0.056 0.000 2.420 120 F HA 0.555 5.081 4.527 -0.000 0.000 0.352 120 F C 0.378 176.188 175.800 0.017 0.000 1.108 120 F CA -0.218 57.794 58.000 0.021 0.000 1.162 120 F CB 1.458 40.470 39.000 0.020 0.000 1.118 120 F HN 0.393 nan 8.300 nan 0.000 0.510 121 V N -1.047 118.949 119.914 0.138 0.000 3.074 121 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 121 V C -0.258 175.888 176.094 0.087 0.000 1.117 121 V CA -1.189 61.164 62.300 0.089 0.000 1.014 121 V CB 0.902 32.749 31.823 0.040 0.000 1.057 121 V HN 0.730 nan 8.190 nan 0.000 0.438 122 E N 0.588 120.824 120.200 0.061 0.000 2.324 122 E HA 0.518 4.867 4.350 -0.000 0.000 0.271 122 E C 1.262 177.883 176.600 0.035 0.000 1.028 122 E CA 0.233 56.660 56.400 0.045 0.000 0.890 122 E CB 0.683 30.404 29.700 0.034 0.000 1.004 122 E HN 1.490 nan 8.360 nan 0.000 0.431 123 R N 1.152 121.672 120.500 0.032 0.000 2.152 123 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 123 R C 2.511 178.822 176.300 0.018 0.000 1.117 123 R CA 2.554 58.668 56.100 0.025 0.000 0.981 123 R CB -1.144 29.171 30.300 0.024 0.000 0.870 123 R HN 0.877 nan 8.270 nan 0.000 0.451 124 R N -0.768 119.742 120.500 0.017 0.000 2.146 124 R HA 0.401 4.741 4.340 -0.000 0.000 0.206 124 R C 2.823 179.131 176.300 0.012 0.000 1.049 124 R CA 1.610 57.718 56.100 0.013 0.000 1.029 124 R CB -1.238 29.070 30.300 0.013 0.000 0.949 124 R HN 0.715 nan 8.270 nan 0.000 0.471 125 S N -0.472 115.236 115.700 0.015 0.000 2.395 125 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 125 S C 1.538 176.146 174.600 0.014 0.000 1.027 125 S CA 1.470 59.678 58.200 0.014 0.000 0.965 125 S CB 0.093 63.302 63.200 0.015 0.000 0.812 125 S HN 0.750 nan 8.310 nan 0.000 0.482 126 S N -1.942 113.768 115.700 0.016 0.000 2.931 126 S HA -0.118 4.352 4.470 -0.000 0.000 0.271 126 S C 0.577 175.189 174.600 0.020 0.000 1.309 126 S CA 0.885 59.094 58.200 0.016 0.000 1.181 126 S CB -2.194 61.012 63.200 0.010 0.000 1.435 126 S HN 1.338 nan 8.310 nan 0.000 0.670 127 R N 1.127 121.641 120.500 0.024 0.000 2.340 127 R HA 0.606 4.946 4.340 -0.000 0.000 0.300 127 R C -2.627 173.696 176.300 0.038 0.000 1.069 127 R CA -1.530 54.586 56.100 0.027 0.000 0.984 127 R CB -1.016 29.299 30.300 0.024 0.000 1.003 127 R HN 0.230 nan 8.270 nan 0.000 0.459 128 P HA 0.081 nan 4.420 nan 0.000 0.263 128 P C -0.583 176.754 177.300 0.063 0.000 1.175 128 P CA -0.034 63.100 63.100 0.057 0.000 0.761 128 P CB 0.931 32.660 31.700 0.047 0.000 0.794 129 V N 2.624 122.591 119.914 0.089 0.000 3.007 129 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 129 V C -0.737 175.405 176.094 0.079 0.000 1.120 129 V CA -1.162 61.182 62.300 0.074 0.000 0.980 129 V CB 2.110 33.974 31.823 0.069 0.000 1.033 129 V HN 0.658 nan 8.190 nan 0.000 0.429 130 A N 6.060 128.907 122.820 0.044 0.000 2.566 130 A HA 0.355 4.675 4.320 -0.000 0.000 0.245 130 A C 0.192 177.775 177.584 -0.002 0.000 1.056 130 A CA 0.173 52.225 52.037 0.025 0.000 0.757 130 A CB -0.496 18.508 19.000 0.007 0.000 0.979 130 A HN 0.805 nan 8.150 nan 0.000 0.508 131 I N 4.219 124.775 120.570 -0.023 0.000 2.741 131 I HA 0.041 4.211 4.170 -0.000 0.000 0.288 131 I C -1.808 174.215 176.117 -0.156 0.000 1.192 131 I CA -1.058 60.146 61.300 -0.160 0.000 1.426 131 I CB 0.161 38.039 38.000 -0.202 0.000 1.367 131 I HN 0.453 nan 8.210 nan 0.000 0.563 132 P HA 0.081 nan 4.420 nan 0.000 0.268 132 P C 0.658 177.887 177.300 -0.118 0.000 1.205 132 P CA 0.006 63.029 63.100 -0.128 0.000 0.771 132 P CB 0.674 32.298 31.700 -0.127 0.000 0.858 133 Q N 2.299 122.054 119.800 -0.075 0.000 2.096 133 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 133 Q C 2.273 178.235 176.000 -0.063 0.000 0.993 133 Q CA 2.966 58.733 55.803 -0.060 0.000 0.862 133 Q CB -2.180 26.534 28.738 -0.041 0.000 0.915 133 Q HN 0.663 nan 8.270 nan 0.000 0.416 134 E N -0.070 120.091 120.200 -0.065 0.000 2.110 134 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 134 E C 2.463 179.019 176.600 -0.073 0.000 0.988 134 E CA 2.682 59.045 56.400 -0.061 0.000 0.804 134 E CB -1.396 28.270 29.700 -0.056 0.000 0.745 134 E HN 1.340 nan 8.360 nan 0.000 0.458 135 L N 0.771 121.926 121.223 -0.112 0.000 2.027 135 L HA 0.138 4.478 4.340 -0.000 0.000 0.206 135 L C 2.846 179.660 176.870 -0.093 0.000 1.074 135 L CA 2.863 57.620 54.840 -0.138 0.000 0.745 135 L CB -1.435 40.430 42.059 -0.323 0.000 0.898 135 L HN 0.557 nan 8.230 nan 0.000 0.433 136 R N 0.869 121.305 120.500 -0.108 0.000 2.091 136 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 136 R C 2.030 178.318 176.300 -0.020 0.000 1.136 136 R CA 2.726 58.788 56.100 -0.064 0.000 0.959 136 R CB -1.337 28.925 30.300 -0.064 0.000 0.856 136 R HN 0.601 nan 8.270 nan 0.000 0.437 137 D N -0.274 120.115 120.400 -0.019 0.000 2.194 137 D HA 0.101 4.741 4.640 -0.000 0.000 0.204 137 D C 1.975 178.294 176.300 0.030 0.000 0.964 137 D CA 1.019 55.019 54.000 -0.000 0.000 0.846 137 D CB -0.507 40.287 40.800 -0.010 0.000 0.962 137 D HN 0.542 nan 8.370 nan 0.000 0.490 138 A N 0.183 123.025 122.820 0.037 0.000 1.933 138 A HA 0.075 4.394 4.320 -0.000 0.000 0.218 138 A C 2.379 180.112 177.584 0.248 0.000 1.175 138 A CA 1.283 53.384 52.037 0.107 0.000 0.628 138 A CB -0.449 18.567 19.000 0.026 0.000 0.814 138 A HN 0.503 nan 8.150 nan 0.000 0.444 139 L N -1.049 120.275 121.223 0.168 0.000 2.056 139 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 139 L C 3.096 179.998 176.870 0.054 0.000 1.078 139 L CA 1.018 55.939 54.840 0.135 0.000 0.749 139 L CB -0.586 41.524 42.059 0.086 0.000 0.901 139 L HN 0.439 nan 8.230 nan 0.000 0.433 140 A N 0.132 122.973 122.820 0.034 0.000 1.972 140 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 140 A C 2.478 180.071 177.584 0.015 0.000 1.169 140 A CA 1.513 53.555 52.037 0.009 0.000 0.635 140 A CB -0.585 18.416 19.000 0.003 0.000 0.810 140 A HN 0.399 nan 8.150 nan 0.000 0.446 141 A N -0.478 122.370 122.820 0.046 0.000 2.070 141 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 141 A C 1.803 179.404 177.584 0.028 0.000 1.159 141 A CA 1.217 53.286 52.037 0.053 0.000 0.656 141 A CB -0.468 18.590 19.000 0.097 0.000 0.800 141 A HN 0.481 nan 8.150 nan 0.000 0.453 142 L N -0.367 120.851 121.223 -0.008 0.000 2.611 142 L HA 0.055 4.395 4.340 -0.000 0.000 0.229 142 L C 0.918 177.745 176.870 -0.071 0.000 1.137 142 L CA -0.230 54.563 54.840 -0.078 0.000 0.901 142 L CB -0.264 41.687 42.059 -0.181 0.000 1.098 142 L HN 0.484 nan 8.230 nan 0.000 0.456 143 Q N 0.000 119.770 119.800 -0.049 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 143 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 143 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481