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 2fxq_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGLNQVFLIG TLTARPDMRY TPGGLAILDL NLAGQDAFTD ESGQEREVPW DATA SEQUENCE YHRVRLLGRQ AEMWGDLLEK GQLIFVEGRL EYRXXXXXXX XXSEVQVRAE DATA SEQUENCE FIDPLEGRXX XXXXXXXXXX XXRRALNQVI LMGNLTRDPD LRYTPQGTAV DATA SEQUENCE VRLGLAVNER XXXXXXXRTH FLEVQAWREL AEWASELRKG DGLLVIGRLV DATA SEQUENCE NDSWTSSSGE RRFQTRVEAL RLERPTR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.287 176.300 -0.021 0.000 0.893 3 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 3 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 4 G N 0.440 109.218 108.800 -0.036 0.000 2.594 4 G HA2 0.551 4.527 3.960 0.026 0.000 0.243 4 G HA3 0.551 4.527 3.960 0.026 0.000 0.243 4 G C -0.172 174.698 174.900 -0.049 0.000 1.229 4 G CA -0.194 44.877 45.100 -0.049 0.000 0.843 4 G HN 0.775 nan 8.290 nan 0.000 0.578 5 L N 0.819 122.013 121.223 -0.048 0.000 2.409 5 L HA 0.462 4.817 4.340 0.026 0.000 0.262 5 L C -0.771 176.058 176.870 -0.067 0.000 0.992 5 L CA -1.080 53.732 54.840 -0.046 0.000 0.817 5 L CB 2.652 44.703 42.059 -0.013 0.000 1.350 5 L HN 0.565 nan 8.230 nan 0.000 0.411 6 N N 2.288 120.934 118.700 -0.091 0.000 2.664 6 N HA 0.308 5.064 4.740 0.026 0.000 0.268 6 N C -1.807 173.613 175.510 -0.149 0.000 1.222 6 N CA -0.396 52.583 53.050 -0.119 0.000 0.805 6 N CB 1.263 39.652 38.487 -0.164 0.000 1.399 6 N HN 0.615 nan 8.380 nan 0.000 0.547 7 Q N 1.189 120.903 119.800 -0.144 0.000 2.347 7 Q HA 0.666 5.021 4.340 0.026 0.000 0.271 7 Q C -1.140 174.644 176.000 -0.359 0.000 1.064 7 Q CA -1.054 54.586 55.803 -0.272 0.000 0.800 7 Q CB 3.004 31.670 28.738 -0.119 0.000 1.304 7 Q HN 0.228 nan 8.270 nan 0.000 0.438 8 V N 2.415 121.941 119.914 -0.647 0.000 2.709 8 V HA 0.610 4.745 4.120 0.026 0.000 0.308 8 V C -1.264 174.291 176.094 -0.898 0.000 1.062 8 V CA -0.741 61.235 62.300 -0.540 0.000 0.901 8 V CB 1.450 33.030 31.823 -0.405 0.000 1.003 8 V HN 0.613 nan 8.190 nan 0.000 0.425 9 F N 4.452 124.282 119.950 -0.200 0.000 2.539 9 F HA 0.781 5.326 4.527 0.030 0.000 0.318 9 F C -0.370 175.332 175.800 -0.163 0.000 1.135 9 F CA -0.577 57.307 58.000 -0.192 0.000 0.915 9 F CB 1.748 40.729 39.000 -0.031 0.000 1.176 9 F HN 0.132 nan 8.300 nan 0.000 0.440 10 L N 4.445 125.630 121.223 -0.063 0.000 2.472 10 L HA 0.612 4.968 4.340 0.026 0.000 0.260 10 L C -1.145 175.809 176.870 0.140 0.000 0.963 10 L CA -0.685 54.153 54.840 -0.004 0.000 0.829 10 L CB 2.988 44.977 42.059 -0.115 0.000 1.348 10 L HN 0.571 nan 8.230 nan 0.000 0.408 11 I N 1.513 122.250 120.570 0.278 0.000 2.465 11 I HA 0.752 4.938 4.170 0.026 0.000 0.291 11 I C 0.166 176.496 176.117 0.355 0.000 1.014 11 I CA -0.324 61.154 61.300 0.297 0.000 1.093 11 I CB 2.080 40.245 38.000 0.275 0.000 1.267 11 I HN 0.660 nan 8.210 nan 0.000 0.431 12 G N 3.037 111.992 108.800 0.258 0.000 2.682 12 G HA2 0.596 4.572 3.960 0.026 0.000 0.290 12 G HA3 0.596 4.572 3.960 0.026 0.000 0.290 12 G C -1.422 173.475 174.900 -0.005 0.000 1.425 12 G CA -0.392 44.782 45.100 0.123 0.000 0.807 12 G HN 0.357 nan 8.290 nan 0.000 0.482 13 T N 0.997 115.475 114.554 -0.127 0.000 2.829 13 T HA 0.474 4.839 4.350 0.026 0.000 0.282 13 T C 0.374 175.028 174.700 -0.076 0.000 0.990 13 T CA -0.249 61.796 62.100 -0.091 0.000 1.028 13 T CB 1.161 69.954 68.868 -0.124 0.000 0.951 13 T HN 0.335 nan 8.240 nan 0.000 0.460 14 L N 3.194 124.394 121.223 -0.038 0.000 2.462 14 L HA 0.173 4.529 4.340 0.026 0.000 0.272 14 L C 1.899 178.758 176.870 -0.019 0.000 1.166 14 L CA -0.172 54.657 54.840 -0.019 0.000 0.880 14 L CB 0.605 42.657 42.059 -0.013 0.000 1.142 14 L HN 0.885 nan 8.230 nan 0.000 0.473 15 T N -0.816 113.737 114.554 -0.002 0.000 3.107 15 T HA 0.450 4.816 4.350 0.026 0.000 0.249 15 T C 0.374 175.074 174.700 -0.000 0.000 1.096 15 T CA 0.244 62.347 62.100 0.004 0.000 1.012 15 T CB 0.318 69.208 68.868 0.037 0.000 0.977 15 T HN 0.613 nan 8.240 nan 0.000 0.527 16 A N 0.757 123.578 122.820 0.002 0.000 2.612 16 A HA 0.698 5.033 4.320 0.026 0.000 0.293 16 A C -0.724 176.863 177.584 0.004 0.000 1.075 16 A CA -1.162 50.876 52.037 0.001 0.000 0.680 16 A CB 1.117 20.117 19.000 0.000 0.000 1.279 16 A HN 0.275 nan 8.150 nan 0.000 0.411 17 R N 1.059 121.563 120.500 0.007 0.000 2.421 17 R HA 0.357 4.712 4.340 0.026 0.000 0.305 17 R C -2.380 173.929 176.300 0.014 0.000 1.039 17 R CA -1.110 54.997 56.100 0.012 0.000 1.003 17 R CB 0.085 30.394 30.300 0.015 0.000 0.959 17 R HN 0.403 nan 8.270 nan 0.000 0.427 18 P HA 0.119 nan 4.420 nan 0.000 0.271 18 P C -1.421 175.891 177.300 0.020 0.000 1.226 18 P CA 0.062 63.172 63.100 0.017 0.000 0.765 18 P CB 0.794 32.508 31.700 0.023 0.000 0.835 19 D N 2.624 123.029 120.400 0.008 0.000 2.362 19 D HA 0.278 4.933 4.640 0.026 0.000 0.247 19 D C 0.240 176.523 176.300 -0.029 0.000 1.050 19 D CA -0.417 53.585 54.000 0.004 0.000 0.839 19 D CB 1.401 42.208 40.800 0.012 0.000 1.283 19 D HN 0.258 nan 8.370 nan 0.000 0.477 20 M N 1.795 121.365 119.600 -0.050 0.000 2.249 20 M HA 0.116 4.611 4.480 0.026 0.000 0.340 20 M C 0.415 176.566 176.300 -0.248 0.000 1.166 20 M CA 0.703 55.903 55.300 -0.167 0.000 1.115 20 M CB 0.561 33.046 32.600 -0.191 0.000 1.606 20 M HN 0.155 nan 8.290 nan 0.000 0.448 21 R N 2.035 122.314 120.500 -0.369 0.000 2.950 21 R HA 0.619 4.975 4.340 0.026 0.000 0.253 21 R C -1.828 174.100 176.300 -0.621 0.000 1.168 21 R CA -0.840 55.072 56.100 -0.313 0.000 1.014 21 R CB 1.829 32.068 30.300 -0.102 0.000 1.228 21 R HN 0.572 nan 8.270 nan 0.000 0.487 22 Y N -0.618 119.695 120.300 0.022 0.000 2.492 22 Y HA 0.187 4.751 4.550 0.023 0.000 0.346 22 Y C 0.554 176.465 175.900 0.018 0.000 0.997 22 Y CA -0.847 57.264 58.100 0.020 0.000 1.025 22 Y CB 2.147 40.617 38.460 0.017 0.000 1.263 22 Y HN 0.651 nan 8.280 nan 0.000 0.454 23 T N -1.214 113.439 114.554 0.166 0.000 2.748 23 T HA 0.130 4.496 4.350 0.026 0.000 0.304 23 T C -1.885 172.881 174.700 0.111 0.000 1.041 23 T CA -1.289 60.876 62.100 0.109 0.000 1.033 23 T CB 0.765 69.679 68.868 0.077 0.000 0.995 23 T HN 0.406 nan 8.240 nan 0.000 0.536 24 P HA 0.100 nan 4.420 nan 0.000 0.222 24 P C 1.420 178.744 177.300 0.040 0.000 1.147 24 P CA 0.904 64.034 63.100 0.050 0.000 0.790 24 P CB -0.343 31.379 31.700 0.035 0.000 0.780 25 G N -1.695 107.133 108.800 0.047 0.000 2.985 25 G HA2 0.292 4.268 3.960 0.026 0.000 0.209 25 G HA3 0.292 4.268 3.960 0.026 0.000 0.209 25 G C 1.124 176.052 174.900 0.046 0.000 1.165 25 G CA 0.417 45.540 45.100 0.038 0.000 0.776 25 G HN 0.391 nan 8.290 nan 0.000 0.541 26 G N -0.786 108.060 108.800 0.076 0.000 2.194 26 G HA2 -0.224 3.752 3.960 0.026 0.000 0.236 26 G HA3 -0.224 3.752 3.960 0.026 0.000 0.236 26 G C 0.347 175.374 174.900 0.212 0.000 0.987 26 G CA 0.103 45.258 45.100 0.093 0.000 0.635 26 G HN 0.670 nan 8.290 nan 0.000 0.520 27 L N 2.094 123.413 121.223 0.159 0.000 2.499 27 L HA 0.639 4.995 4.340 0.026 0.000 0.273 27 L C 1.029 177.991 176.870 0.153 0.000 1.195 27 L CA 0.557 55.479 54.840 0.138 0.000 0.882 27 L CB 0.448 42.555 42.059 0.080 0.000 1.133 27 L HN 0.866 nan 8.230 nan 0.000 0.483 28 A N 6.719 129.604 122.820 0.108 0.000 2.425 28 A HA 0.538 4.874 4.320 0.026 0.000 0.249 28 A C -0.274 177.253 177.584 -0.094 0.000 1.084 28 A CA -0.125 51.868 52.037 -0.073 0.000 0.781 28 A CB -0.117 18.866 19.000 -0.028 0.000 1.019 28 A HN 0.716 nan 8.150 nan 0.000 0.490 29 I N 2.013 122.470 120.570 -0.188 0.000 2.499 29 I HA 0.318 4.504 4.170 0.026 0.000 0.288 29 I C -1.126 174.924 176.117 -0.113 0.000 1.048 29 I CA -0.481 60.758 61.300 -0.102 0.000 1.062 29 I CB 1.978 39.932 38.000 -0.077 0.000 1.238 29 I HN 0.513 nan 8.210 nan 0.000 0.426 30 L N 6.389 127.584 121.223 -0.047 0.000 2.377 30 L HA 0.521 4.876 4.340 0.026 0.000 0.270 30 L C -1.157 175.710 176.870 -0.006 0.000 0.991 30 L CA -0.148 54.678 54.840 -0.022 0.000 0.851 30 L CB 1.001 43.074 42.059 0.024 0.000 1.218 30 L HN 0.381 nan 8.230 nan 0.000 0.420 31 D N 5.562 125.956 120.400 -0.009 0.000 2.232 31 D HA 0.430 5.086 4.640 0.026 0.000 0.242 31 D C -0.507 175.798 176.300 0.008 0.000 1.093 31 D CA 0.117 54.118 54.000 0.001 0.000 0.845 31 D CB 1.746 42.548 40.800 0.003 0.000 1.124 31 D HN 0.412 nan 8.370 nan 0.000 0.467 32 L N 2.521 123.751 121.223 0.012 0.000 2.317 32 L HA 0.397 4.752 4.340 0.026 0.000 0.281 32 L C 0.295 177.190 176.870 0.041 0.000 1.024 32 L CA -0.879 53.971 54.840 0.017 0.000 0.810 32 L CB 1.297 43.357 42.059 0.002 0.000 1.240 32 L HN 0.080 nan 8.230 nan 0.000 0.427 33 N N 4.410 123.138 118.700 0.046 0.000 2.469 33 N HA 0.499 5.254 4.740 0.026 0.000 0.253 33 N C -0.931 174.628 175.510 0.081 0.000 0.970 33 N CA -0.295 52.800 53.050 0.075 0.000 0.940 33 N CB 2.111 40.633 38.487 0.057 0.000 1.128 33 N HN 0.408 nan 8.380 nan 0.000 0.503 34 L N 1.314 122.619 121.223 0.138 0.000 2.331 34 L HA 0.809 5.164 4.340 0.026 0.000 0.275 34 L C 0.204 177.042 176.870 -0.054 0.000 1.022 34 L CA -0.850 54.053 54.840 0.105 0.000 0.812 34 L CB 1.657 43.876 42.059 0.267 0.000 1.257 34 L HN 0.388 nan 8.230 nan 0.000 0.435 35 A N 1.062 123.614 122.820 -0.447 0.000 2.435 35 A HA 0.957 5.292 4.320 0.026 0.000 0.304 35 A C -0.412 176.272 177.584 -1.500 0.000 1.064 35 A CA -0.031 51.386 52.037 -1.034 0.000 0.727 35 A CB 1.982 20.583 19.000 -0.666 0.000 1.284 35 A HN 0.807 nan 8.150 nan 0.000 0.415 36 G N -0.180 107.301 108.800 -2.199 0.000 2.731 36 G HA2 0.601 4.577 3.960 0.026 0.000 0.309 36 G HA3 0.601 4.577 3.960 0.026 0.000 0.309 36 G C -1.977 172.241 174.900 -1.136 0.000 1.273 36 G CA -0.418 43.773 45.100 -1.515 0.000 0.798 36 G HN 0.687 nan 8.290 nan 0.000 0.509 37 Q N 0.133 119.659 119.800 -0.457 0.000 2.397 37 Q HA 0.523 4.878 4.340 0.026 0.000 0.275 37 Q C -1.695 174.423 176.000 0.196 0.000 1.090 37 Q CA -0.591 55.140 55.803 -0.121 0.000 0.809 37 Q CB 2.610 31.297 28.738 -0.086 0.000 1.362 37 Q HN 0.798 nan 8.270 nan 0.000 0.431 38 D N -0.470 120.081 120.400 0.252 0.000 2.547 38 D HA 0.666 5.322 4.640 0.026 0.000 0.231 38 D C -1.025 175.403 176.300 0.214 0.000 1.099 38 D CA -0.787 53.350 54.000 0.229 0.000 0.901 38 D CB 1.161 42.106 40.800 0.242 0.000 1.478 38 D HN 0.537 nan 8.370 nan 0.000 0.471 39 A N 0.464 123.377 122.820 0.155 0.000 2.327 39 A HA 0.713 5.049 4.320 0.026 0.000 0.283 39 A C -0.729 176.974 177.584 0.199 0.000 1.127 39 A CA -0.525 51.570 52.037 0.097 0.000 0.810 39 A CB -0.161 18.855 19.000 0.025 0.000 1.066 39 A HN 0.671 nan 8.150 nan 0.000 0.492 40 F N -1.107 118.821 119.950 -0.038 0.000 2.711 40 F HA 0.740 5.283 4.527 0.027 0.000 0.313 40 F C -0.501 175.255 175.800 -0.074 0.000 1.141 40 F CA -0.800 57.158 58.000 -0.071 0.000 0.941 40 F CB 1.285 40.216 39.000 -0.115 0.000 1.349 40 F HN 0.307 nan 8.300 nan 0.000 0.464 41 T N 1.997 116.540 114.554 -0.018 0.000 2.758 41 T HA 0.329 4.694 4.350 0.026 0.000 0.285 41 T C -0.784 173.936 174.700 0.033 0.000 0.981 41 T CA -0.520 61.519 62.100 -0.103 0.000 0.965 41 T CB 0.689 69.536 68.868 -0.035 0.000 0.927 41 T HN 0.736 nan 8.240 nan 0.000 0.448 42 D N 2.007 122.374 120.400 -0.055 0.000 2.411 42 D HA 0.099 4.755 4.640 0.026 0.000 0.251 42 D C 1.107 177.433 176.300 0.043 0.000 1.201 42 D CA -0.657 53.407 54.000 0.107 0.000 0.996 42 D CB 0.753 41.630 40.800 0.129 0.000 1.101 42 D HN 0.450 nan 8.370 nan 0.000 0.504 43 E N -0.534 119.695 120.200 0.048 0.000 2.273 43 E HA -0.161 4.205 4.350 0.026 0.000 0.198 43 E C 1.178 177.799 176.600 0.035 0.000 1.002 43 E CA 1.479 57.905 56.400 0.045 0.000 0.828 43 E CB -0.246 29.488 29.700 0.057 0.000 0.747 43 E HN 0.567 nan 8.360 nan 0.000 0.491 44 S N -0.973 114.740 115.700 0.021 0.000 2.582 44 S HA 0.364 4.849 4.470 0.026 0.000 0.234 44 S C 1.360 175.957 174.600 -0.005 0.000 0.961 44 S CA 0.129 58.335 58.200 0.010 0.000 0.953 44 S CB 0.710 63.913 63.200 0.007 0.000 0.800 44 S HN 0.345 nan 8.310 nan 0.000 0.471 45 G N 0.788 109.582 108.800 -0.010 0.000 2.179 45 G HA2 -0.306 3.670 3.960 0.026 0.000 0.260 45 G HA3 -0.306 3.670 3.960 0.026 0.000 0.260 45 G C -0.071 174.798 174.900 -0.052 0.000 0.977 45 G CA 0.241 45.327 45.100 -0.022 0.000 0.641 45 G HN 0.763 nan 8.290 nan 0.000 0.533 46 Q N 1.247 121.004 119.800 -0.072 0.000 2.288 46 Q HA 0.497 4.852 4.340 0.026 0.000 0.258 46 Q C 0.473 176.357 176.000 -0.194 0.000 0.957 46 Q CA -0.436 55.302 55.803 -0.109 0.000 0.919 46 Q CB 0.751 29.431 28.738 -0.096 0.000 1.185 46 Q HN 0.375 nan 8.270 nan 0.000 0.408 47 E N 5.051 125.140 120.200 -0.184 0.000 2.366 47 E HA 0.068 4.433 4.350 0.026 0.000 0.266 47 E C -0.857 175.546 176.600 -0.328 0.000 1.015 47 E CA 0.365 56.618 56.400 -0.244 0.000 0.906 47 E CB 0.408 30.018 29.700 -0.150 0.000 0.979 47 E HN 0.651 nan 8.360 nan 0.000 0.443 48 R N 3.171 123.335 120.500 -0.560 0.000 2.855 48 R HA 0.425 4.781 4.340 0.026 0.000 0.266 48 R C -0.550 175.500 176.300 -0.416 0.000 1.034 48 R CA -0.843 54.920 56.100 -0.562 0.000 0.944 48 R CB 1.637 31.436 30.300 -0.834 0.000 1.219 48 R HN 0.551 nan 8.270 nan 0.000 0.474 49 E N 0.925 121.032 120.200 -0.155 0.000 2.256 49 E HA 0.476 4.842 4.350 0.026 0.000 0.267 49 E C -1.162 175.536 176.600 0.163 0.000 0.892 49 E CA -0.986 55.430 56.400 0.027 0.000 0.775 49 E CB 2.703 32.403 29.700 0.001 0.000 1.207 49 E HN 0.314 nan 8.360 nan 0.000 0.420 50 V N -0.867 119.198 119.914 0.252 0.000 2.841 50 V HA 0.570 4.705 4.120 0.026 0.000 0.310 50 V C -2.748 173.401 176.094 0.093 0.000 1.090 50 V CA -2.717 59.703 62.300 0.200 0.000 0.930 50 V CB 1.595 33.562 31.823 0.238 0.000 1.014 50 V HN 0.503 nan 8.190 nan 0.000 0.425 51 P HA 0.224 nan 4.420 nan 0.000 0.272 51 P C -0.793 176.411 177.300 -0.160 0.000 1.223 51 P CA 0.017 62.981 63.100 -0.226 0.000 0.784 51 P CB 0.600 32.135 31.700 -0.276 0.000 0.923 52 W N 1.282 122.304 121.300 -0.464 0.000 2.781 52 W HA 0.592 5.268 4.660 0.027 0.000 0.345 52 W C -2.160 173.807 176.519 -0.920 0.000 1.085 52 W CA -1.083 55.963 57.345 -0.498 0.000 1.198 52 W CB 0.621 29.913 29.460 -0.281 0.000 1.423 52 W HN 0.281 nan 8.180 nan 0.000 0.532 53 Y N 1.995 122.179 120.300 -0.193 0.000 2.386 53 Y HA 0.395 4.960 4.550 0.025 0.000 0.334 53 Y C -0.197 175.552 175.900 -0.251 0.000 1.002 53 Y CA -0.682 57.318 58.100 -0.167 0.000 1.068 53 Y CB 1.700 40.059 38.460 -0.167 0.000 1.203 53 Y HN 0.356 nan 8.280 nan 0.000 0.443 54 H N 1.136 120.470 119.070 0.439 0.000 2.930 54 H HA 0.436 5.008 4.556 0.027 0.000 0.371 54 H C -1.087 174.344 175.328 0.173 0.000 1.169 54 H CA -1.200 55.001 56.048 0.255 0.000 1.157 54 H CB 2.375 32.228 29.762 0.152 0.000 1.789 54 H HN 0.551 nan 8.280 nan 0.000 0.547 55 R N 1.197 121.840 120.500 0.237 0.000 2.357 55 R HA 0.480 4.836 4.340 0.026 0.000 0.296 55 R C -1.352 174.991 176.300 0.071 0.000 1.052 55 R CA -0.363 55.813 56.100 0.126 0.000 0.988 55 R CB 0.458 30.810 30.300 0.087 0.000 1.025 55 R HN 0.327 nan 8.270 nan 0.000 0.469 56 V N 5.568 125.507 119.914 0.042 0.000 2.487 56 V HA 0.472 4.608 4.120 0.026 0.000 0.298 56 V C -0.365 175.719 176.094 -0.016 0.000 1.028 56 V CA -0.793 61.499 62.300 -0.013 0.000 0.860 56 V CB 1.563 33.367 31.823 -0.032 0.000 0.991 56 V HN 0.740 nan 8.190 nan 0.000 0.427 57 R N 4.235 124.718 120.500 -0.028 0.000 2.338 57 R HA 0.682 5.038 4.340 0.026 0.000 0.317 57 R C -1.633 174.656 176.300 -0.019 0.000 0.968 57 R CA -0.656 55.434 56.100 -0.016 0.000 0.849 57 R CB 1.098 31.392 30.300 -0.010 0.000 1.128 57 R HN 0.534 nan 8.270 nan 0.000 0.448 58 L N 5.346 126.569 121.223 0.000 0.000 2.295 58 L HA 0.477 4.832 4.340 0.026 0.000 0.285 58 L C -0.437 176.446 176.870 0.022 0.000 1.035 58 L CA -0.229 54.625 54.840 0.024 0.000 0.806 58 L CB 1.460 43.562 42.059 0.072 0.000 1.214 58 L HN 0.534 nan 8.230 nan 0.000 0.426 59 L N 1.961 123.201 121.223 0.027 0.000 2.354 59 L HA 0.796 5.151 4.340 0.026 0.000 0.269 59 L C 0.839 177.730 176.870 0.034 0.000 1.005 59 L CA -0.320 54.533 54.840 0.023 0.000 0.819 59 L CB 1.823 43.894 42.059 0.021 0.000 1.311 59 L HN 0.803 nan 8.230 nan 0.000 0.423 60 G N 1.934 110.754 108.800 0.032 0.000 2.531 60 G HA2 -0.336 3.640 3.960 0.026 0.000 0.274 60 G HA3 -0.336 3.640 3.960 0.026 0.000 0.274 60 G C 0.796 175.720 174.900 0.040 0.000 1.159 60 G CA 0.648 45.772 45.100 0.040 0.000 0.969 60 G HN 0.736 nan 8.290 nan 0.000 0.554 61 R N -0.167 120.355 120.500 0.037 0.000 2.091 61 R HA -0.093 4.262 4.340 0.026 0.000 0.238 61 R C 2.824 179.138 176.300 0.023 0.000 1.136 61 R CA 2.164 58.277 56.100 0.022 0.000 0.959 61 R CB -0.389 29.923 30.300 0.019 0.000 0.856 61 R HN 0.611 nan 8.270 nan 0.000 0.437 62 Q N -0.313 119.532 119.800 0.075 0.000 2.124 62 Q HA -0.121 4.235 4.340 0.026 0.000 0.202 62 Q C 1.996 178.104 176.000 0.179 0.000 0.977 62 Q CA 1.580 57.479 55.803 0.160 0.000 0.850 62 Q CB -0.171 28.709 28.738 0.237 0.000 0.901 62 Q HN 0.403 nan 8.270 nan 0.000 0.429 63 A N 1.266 124.151 122.820 0.109 0.000 1.898 63 A HA -0.174 4.162 4.320 0.026 0.000 0.216 63 A C 1.976 179.590 177.584 0.050 0.000 1.181 63 A CA 1.214 53.301 52.037 0.084 0.000 0.620 63 A CB -0.239 18.772 19.000 0.018 0.000 0.819 63 A HN 0.235 nan 8.150 nan 0.000 0.442 64 E N -0.690 119.520 120.200 0.018 0.000 2.072 64 E HA -0.203 4.162 4.350 0.026 0.000 0.191 64 E C 2.017 178.579 176.600 -0.063 0.000 0.985 64 E CA 1.253 57.654 56.400 0.001 0.000 0.801 64 E CB -0.418 29.288 29.700 0.009 0.000 0.750 64 E HN 0.754 nan 8.360 nan 0.000 0.452 65 M N -0.783 118.722 119.600 -0.158 0.000 2.080 65 M HA -0.181 4.314 4.480 0.026 0.000 0.260 65 M C 1.168 177.167 176.300 -0.501 0.000 1.068 65 M CA 1.881 56.923 55.300 -0.430 0.000 1.109 65 M CB -0.087 32.095 32.600 -0.695 0.000 1.342 65 M HN 0.093 nan 8.290 nan 0.000 0.405 66 W N -1.310 120.007 121.300 0.027 0.000 3.220 66 W HA 0.337 5.010 4.660 0.022 0.000 0.328 66 W C 1.947 178.476 176.519 0.016 0.000 1.205 66 W CA 0.018 57.378 57.345 0.026 0.000 1.773 66 W CB -0.258 29.220 29.460 0.031 0.000 1.086 66 W HN 0.277 nan 8.180 nan 0.000 0.622 67 G N -0.304 108.595 108.800 0.165 0.000 2.509 67 G HA2 -0.169 3.806 3.960 0.026 0.000 0.218 67 G HA3 -0.169 3.806 3.960 0.026 0.000 0.218 67 G C 0.929 175.885 174.900 0.093 0.000 1.124 67 G CA 0.816 45.981 45.100 0.108 0.000 0.776 67 G HN 0.175 nan 8.290 nan 0.000 0.547 68 D N -0.375 120.085 120.400 0.099 0.000 2.538 68 D HA 0.268 4.924 4.640 0.026 0.000 0.231 68 D C 1.292 177.654 176.300 0.104 0.000 1.229 68 D CA -0.090 53.961 54.000 0.085 0.000 0.828 68 D CB 0.609 41.446 40.800 0.061 0.000 1.035 68 D HN 0.257 nan 8.370 nan 0.000 0.495 69 L N -0.153 121.166 121.223 0.160 0.000 2.878 69 L HA 0.298 4.653 4.340 0.026 0.000 0.253 69 L C 0.366 177.333 176.870 0.161 0.000 1.135 69 L CA 0.231 55.184 54.840 0.188 0.000 0.943 69 L CB 0.829 43.079 42.059 0.318 0.000 1.307 69 L HN -0.152 nan 8.230 nan 0.000 0.545 70 L N 0.158 121.459 121.223 0.129 0.000 2.334 70 L HA 0.479 4.834 4.340 0.026 0.000 0.275 70 L C -0.234 176.662 176.870 0.043 0.000 1.036 70 L CA -0.547 54.334 54.840 0.068 0.000 0.807 70 L CB 1.551 43.632 42.059 0.036 0.000 1.231 70 L HN -0.056 nan 8.230 nan 0.000 0.438 71 E N 1.495 121.709 120.200 0.024 0.000 2.277 71 E HA 0.260 4.625 4.350 0.026 0.000 0.266 71 E C -1.017 175.586 176.600 0.005 0.000 0.901 71 E CA -0.973 55.437 56.400 0.017 0.000 0.782 71 E CB 2.666 32.376 29.700 0.016 0.000 1.228 71 E HN 0.357 nan 8.360 nan 0.000 0.424 72 K N -0.002 120.401 120.400 0.004 0.000 2.489 72 K HA 0.121 4.456 4.320 0.026 0.000 0.278 72 K C 0.838 177.434 176.600 -0.008 0.000 1.000 72 K CA 1.319 57.605 56.287 -0.003 0.000 1.012 72 K CB 0.024 32.523 32.500 -0.002 0.000 0.903 72 K HN 0.703 nan 8.250 nan 0.000 0.485 73 G N 2.192 110.982 108.800 -0.016 0.000 2.217 73 G HA2 -0.310 3.665 3.960 0.026 0.000 0.246 73 G HA3 -0.310 3.665 3.960 0.026 0.000 0.246 73 G C 0.011 174.897 174.900 -0.022 0.000 0.990 73 G CA 0.371 45.458 45.100 -0.022 0.000 0.627 73 G HN 0.681 nan 8.290 nan 0.000 0.522 74 Q N 0.296 120.085 119.800 -0.018 0.000 2.293 74 Q HA 0.623 4.978 4.340 0.026 0.000 0.251 74 Q C -0.033 175.954 176.000 -0.022 0.000 0.930 74 Q CA -0.798 54.995 55.803 -0.017 0.000 0.893 74 Q CB 0.697 29.425 28.738 -0.016 0.000 1.215 74 Q HN 0.269 nan 8.270 nan 0.000 0.425 75 L N 4.612 125.826 121.223 -0.015 0.000 2.380 75 L HA 0.333 4.688 4.340 0.026 0.000 0.273 75 L C -0.845 176.026 176.870 0.001 0.000 1.138 75 L CA 0.302 55.141 54.840 -0.001 0.000 0.832 75 L CB 0.944 43.009 42.059 0.010 0.000 1.124 75 L HN 0.580 nan 8.230 nan 0.000 0.454 76 I N 4.627 125.211 120.570 0.023 0.000 2.569 76 I HA 0.240 4.426 4.170 0.026 0.000 0.290 76 I C -0.751 175.427 176.117 0.101 0.000 1.088 76 I CA -0.577 60.726 61.300 0.005 0.000 1.047 76 I CB 1.529 39.492 38.000 -0.061 0.000 1.237 76 I HN 0.391 nan 8.210 nan 0.000 0.421 77 F N 6.978 126.899 119.950 -0.049 0.000 2.408 77 F HA 0.685 5.229 4.527 0.029 0.000 0.344 77 F C -0.706 175.042 175.800 -0.086 0.000 1.112 77 F CA -0.507 57.483 58.000 -0.018 0.000 1.096 77 F CB 1.258 40.278 39.000 0.033 0.000 1.129 77 F HN 0.127 nan 8.300 nan 0.000 0.486 78 V N 5.548 124.983 119.914 -0.798 0.000 2.656 78 V HA 0.419 4.554 4.120 0.026 0.000 0.307 78 V C -0.838 174.586 176.094 -1.117 0.000 1.051 78 V CA -0.906 60.916 62.300 -0.798 0.000 0.893 78 V CB 1.909 33.476 31.823 -0.426 0.000 0.999 78 V HN 0.734 nan 8.190 nan 0.000 0.426 79 E N 1.952 121.410 120.200 -1.236 0.000 2.222 79 E HA 0.789 5.154 4.350 0.026 0.000 0.267 79 E C 0.067 176.207 176.600 -0.767 0.000 0.884 79 E CA -0.385 55.393 56.400 -1.036 0.000 0.764 79 E CB 2.716 31.816 29.700 -1.000 0.000 1.169 79 E HN 0.918 nan 8.360 nan 0.000 0.413 80 G N 1.694 110.118 108.800 -0.627 0.000 2.588 80 G HA2 0.458 4.433 3.960 0.026 0.000 0.281 80 G HA3 0.458 4.433 3.960 0.026 0.000 0.281 80 G C -1.437 173.241 174.900 -0.369 0.000 1.223 80 G CA -0.804 44.046 45.100 -0.416 0.000 0.871 80 G HN 0.503 nan 8.290 nan 0.000 0.492 81 R N -0.925 119.414 120.500 -0.269 0.000 2.774 81 R HA 0.736 5.092 4.340 0.026 0.000 0.272 81 R C -1.208 174.978 176.300 -0.190 0.000 1.000 81 R CA -0.950 55.014 56.100 -0.226 0.000 0.906 81 R CB 1.415 31.603 30.300 -0.188 0.000 1.227 81 R HN 0.405 nan 8.270 nan 0.000 0.468 82 L N 1.706 122.826 121.223 -0.172 0.000 2.349 82 L HA 0.383 4.738 4.340 0.026 0.000 0.275 82 L C 0.280 177.099 176.870 -0.085 0.000 1.115 82 L CA 0.027 54.770 54.840 -0.162 0.000 0.820 82 L CB 0.872 42.826 42.059 -0.176 0.000 1.135 82 L HN 0.844 nan 8.230 nan 0.000 0.445 83 E N 1.702 121.816 120.200 -0.143 0.000 2.454 83 E HA 0.393 4.758 4.350 0.026 0.000 0.279 83 E C -1.737 174.684 176.600 -0.298 0.000 1.029 83 E CA -0.936 55.408 56.400 -0.092 0.000 0.831 83 E CB 1.206 30.937 29.700 0.053 0.000 1.405 83 E HN 0.284 nan 8.360 nan 0.000 0.463 84 Y N -0.151 120.137 120.300 -0.021 0.000 2.352 84 Y HA 0.747 5.308 4.550 0.019 0.000 0.326 84 Y C 1.063 176.958 175.900 -0.009 0.000 1.166 84 Y CA 1.079 59.168 58.100 -0.018 0.000 1.182 84 Y CB 1.444 39.882 38.460 -0.035 0.000 1.216 84 Y HN 1.116 nan 8.280 nan 0.000 0.474 96 E N 0.702 121.057 120.200 0.258 0.000 7.199 96 E HA -0.137 4.229 4.350 0.026 0.000 0.263 96 E C -1.343 175.332 176.600 0.125 0.000 1.009 96 E CA 0.166 56.675 56.400 0.182 0.000 1.473 96 E CB -0.519 29.254 29.700 0.121 0.000 0.927 96 E HN 0.388 nan 8.360 nan 0.000 0.276 97 V N 5.345 125.257 119.914 -0.003 0.000 2.521 97 V HA 0.091 4.226 4.120 0.026 0.000 0.286 97 V C 0.790 176.810 176.094 -0.123 0.000 1.034 97 V CA 1.115 63.268 62.300 -0.246 0.000 1.045 97 V CB 1.107 32.774 31.823 -0.260 0.000 0.974 97 V HN 0.518 nan 8.190 nan 0.000 0.480 98 Q N 4.245 123.954 119.800 -0.152 0.000 2.528 98 Q HA 0.761 5.117 4.340 0.026 0.000 0.289 98 Q C -1.707 174.211 176.000 -0.136 0.000 1.091 98 Q CA -0.985 54.764 55.803 -0.090 0.000 0.797 98 Q CB 2.278 30.997 28.738 -0.031 0.000 1.466 98 Q HN 0.331 nan 8.270 nan 0.000 0.436 99 V N 1.636 121.476 119.914 -0.123 0.000 2.394 99 V HA 0.394 4.530 4.120 0.026 0.000 0.282 99 V C -0.293 175.728 176.094 -0.121 0.000 1.031 99 V CA -0.624 61.580 62.300 -0.161 0.000 0.881 99 V CB 1.049 32.757 31.823 -0.191 0.000 0.982 99 V HN 0.733 nan 8.190 nan 0.000 0.451 100 R N 4.683 125.111 120.500 -0.121 0.000 2.202 100 R HA 0.630 4.985 4.340 0.026 0.000 0.334 100 R C -0.015 176.204 176.300 -0.135 0.000 1.036 100 R CA 0.035 56.080 56.100 -0.092 0.000 0.878 100 R CB 0.739 31.005 30.300 -0.057 0.000 1.067 100 R HN 0.832 nan 8.270 nan 0.000 0.457 101 A N 3.773 126.516 122.820 -0.129 0.000 2.401 101 A HA 0.193 4.529 4.320 0.026 0.000 0.259 101 A C 0.419 177.928 177.584 -0.126 0.000 1.103 101 A CA -0.411 51.516 52.037 -0.184 0.000 0.789 101 A CB 0.535 19.435 19.000 -0.168 0.000 1.035 101 A HN 0.938 nan 8.150 nan 0.000 0.491 102 E N 0.680 120.770 120.200 -0.184 0.000 2.086 102 E HA 0.204 4.569 4.350 0.026 0.000 0.190 102 E C -0.091 176.576 176.600 0.113 0.000 0.975 102 E CA 1.703 58.077 56.400 -0.044 0.000 0.813 102 E CB 0.014 29.682 29.700 -0.053 0.000 0.768 102 E HN 0.725 nan 8.360 nan 0.000 0.457 103 F N -1.543 118.380 119.950 -0.044 0.000 2.773 103 F HA 0.478 5.019 4.527 0.023 0.000 0.314 103 F C -1.131 174.641 175.800 -0.047 0.000 1.160 103 F CA -1.794 56.224 58.000 0.029 0.000 0.920 103 F CB 0.844 39.894 39.000 0.084 0.000 1.323 103 F HN -0.174 nan 8.300 nan 0.000 0.457 104 I N -1.025 119.649 120.570 0.173 0.000 3.002 104 I HA 0.752 4.938 4.170 0.026 0.000 0.310 104 I C -1.671 174.514 176.117 0.112 0.000 1.087 104 I CA -0.731 60.526 61.300 -0.071 0.000 1.017 104 I CB 2.651 40.471 38.000 -0.300 0.000 1.226 104 I HN 0.541 nan 8.210 nan 0.000 0.443 105 D N 3.776 124.217 120.400 0.067 0.000 2.476 105 D HA 0.372 5.027 4.640 0.026 0.000 0.251 105 D C -2.680 173.566 176.300 -0.088 0.000 1.291 105 D CA -0.838 53.198 54.000 0.061 0.000 0.939 105 D CB 2.281 43.291 40.800 0.350 0.000 1.221 105 D HN 0.321 nan 8.370 nan 0.000 0.567 106 P HA 0.159 nan 4.420 nan 0.000 0.269 106 P C -0.302 176.962 177.300 -0.060 0.000 1.209 106 P CA -0.061 62.902 63.100 -0.228 0.000 0.776 106 P CB 0.965 32.464 31.700 -0.334 0.000 0.876 107 L N 1.567 122.777 121.223 -0.021 0.000 2.323 107 L HA 0.366 4.721 4.340 0.026 0.000 0.265 107 L C 1.463 178.337 176.870 0.006 0.000 1.012 107 L CA -0.624 54.220 54.840 0.008 0.000 0.820 107 L CB 1.615 43.686 42.059 0.019 0.000 1.334 107 L HN 0.354 nan 8.230 nan 0.000 0.427 108 E N 1.520 121.726 120.200 0.011 0.000 2.152 108 E HA -0.034 4.332 4.350 0.026 0.000 0.192 108 E C 1.133 177.736 176.600 0.005 0.000 0.983 108 E CA 0.713 57.120 56.400 0.011 0.000 0.818 108 E CB 0.008 29.716 29.700 0.014 0.000 0.758 108 E HN 0.989 nan 8.360 nan 0.000 0.467 109 G N 1.314 110.116 108.800 0.002 0.000 2.341 109 G HA2 -0.356 3.620 3.960 0.026 0.000 0.292 109 G HA3 -0.356 3.620 3.960 0.026 0.000 0.292 109 G C 0.268 175.166 174.900 -0.004 0.000 1.021 109 G CA 0.732 45.831 45.100 -0.001 0.000 0.905 109 G HN 0.444 nan 8.290 nan 0.000 0.508 126 R N -0.811 119.700 120.500 0.019 0.000 3.184 126 R HA 0.352 4.707 4.340 0.026 0.000 0.257 126 R C 0.701 177.029 176.300 0.047 0.000 0.999 126 R CA 1.526 57.640 56.100 0.023 0.000 0.670 126 R CB -3.204 nan 30.300 nan 0.000 1.197 126 R HN 2.605 nan 8.270 nan 0.000 0.419 127 A N 0.065 122.924 122.820 0.064 0.000 2.511 127 A HA 0.645 4.980 4.320 0.026 0.000 0.242 127 A C 0.589 178.243 177.584 0.116 0.000 1.069 127 A CA 0.594 52.698 52.037 0.111 0.000 0.763 127 A CB 0.612 19.690 19.000 0.130 0.000 1.001 127 A HN 1.774 nan 8.150 nan 0.000 0.498 128 L N 3.264 124.585 121.223 0.165 0.000 2.353 128 L HA 0.524 4.879 4.340 0.026 0.000 0.270 128 L C -0.544 176.410 176.870 0.139 0.000 1.003 128 L CA -0.022 54.912 54.840 0.156 0.000 0.862 128 L CB 0.979 43.157 42.059 0.198 0.000 1.221 128 L HN 0.774 nan 8.230 nan 0.000 0.430 129 N N 3.961 122.686 118.700 0.042 0.000 2.664 129 N HA 0.280 5.035 4.740 0.026 0.000 0.268 129 N C -1.672 173.794 175.510 -0.074 0.000 1.222 129 N CA -0.381 52.590 53.050 -0.133 0.000 0.805 129 N CB 1.108 39.411 38.487 -0.306 0.000 1.399 129 N HN 0.660 nan 8.380 nan 0.000 0.547 130 Q N 2.171 121.972 119.800 0.001 0.000 2.347 130 Q HA 0.711 5.066 4.340 0.026 0.000 0.271 130 Q C -1.730 174.334 176.000 0.106 0.000 1.064 130 Q CA -0.706 55.136 55.803 0.065 0.000 0.800 130 Q CB 1.983 30.784 28.738 0.105 0.000 1.304 130 Q HN 0.254 nan 8.270 nan 0.000 0.438 131 V N 4.918 124.860 119.914 0.047 0.000 2.656 131 V HA 0.560 4.695 4.120 0.026 0.000 0.307 131 V C -0.614 175.519 176.094 0.065 0.000 1.051 131 V CA -0.646 61.669 62.300 0.025 0.000 0.893 131 V CB 1.998 33.783 31.823 -0.062 0.000 0.999 131 V HN 0.760 nan 8.190 nan 0.000 0.426 132 I N 5.397 126.020 120.570 0.088 0.000 2.418 132 I HA 0.533 4.718 4.170 0.026 0.000 0.287 132 I C -0.910 175.220 176.117 0.021 0.000 1.008 132 I CA -0.354 60.990 61.300 0.073 0.000 1.104 132 I CB 1.635 39.715 38.000 0.133 0.000 1.264 132 I HN 0.312 nan 8.210 nan 0.000 0.438 133 L N 6.568 127.797 121.223 0.009 0.000 2.370 133 L HA 0.687 5.043 4.340 0.026 0.000 0.266 133 L C -0.714 176.158 176.870 0.003 0.000 1.002 133 L CA -0.621 54.215 54.840 -0.007 0.000 0.818 133 L CB 2.514 44.569 42.059 -0.008 0.000 1.325 133 L HN 0.585 nan 8.230 nan 0.000 0.418 134 M N 1.344 120.940 119.600 -0.007 0.000 2.326 134 M HA 0.727 5.223 4.480 0.026 0.000 0.292 134 M C -0.748 175.547 176.300 -0.009 0.000 1.081 134 M CA -0.147 55.154 55.300 0.002 0.000 0.919 134 M CB 2.314 34.916 32.600 0.003 0.000 1.634 134 M HN 0.769 nan 8.290 nan 0.000 0.451 135 G N 2.767 111.568 108.800 0.002 0.000 2.588 135 G HA2 0.442 4.417 3.960 0.026 0.000 0.281 135 G HA3 0.442 4.417 3.960 0.026 0.000 0.281 135 G C -2.109 172.796 174.900 0.008 0.000 1.223 135 G CA -0.719 44.376 45.100 -0.009 0.000 0.871 135 G HN 0.628 nan 8.290 nan 0.000 0.492 136 N N -0.572 118.134 118.700 0.010 0.000 2.249 136 N HA 0.558 5.314 4.740 0.026 0.000 0.296 136 N C -0.499 175.036 175.510 0.040 0.000 1.051 136 N CA -0.669 52.396 53.050 0.024 0.000 0.815 136 N CB 2.525 41.025 38.487 0.021 0.000 1.487 136 N HN 0.412 nan 8.380 nan 0.000 0.475 137 L N 1.167 122.413 121.223 0.038 0.000 2.490 137 L HA 0.081 4.436 4.340 0.026 0.000 0.274 137 L C 1.504 178.411 176.870 0.061 0.000 1.201 137 L CA 0.281 55.148 54.840 0.045 0.000 0.869 137 L CB 0.404 42.476 42.059 0.021 0.000 1.123 137 L HN 0.848 nan 8.230 nan 0.000 0.484 138 T N -0.131 114.475 114.554 0.087 0.000 3.081 138 T HA 0.105 4.471 4.350 0.026 0.000 0.255 138 T C 0.536 175.265 174.700 0.049 0.000 1.113 138 T CA -0.148 62.013 62.100 0.101 0.000 1.082 138 T CB 0.050 69.016 68.868 0.165 0.000 0.939 138 T HN 0.756 nan 8.240 nan 0.000 0.506 139 R N -0.512 120.006 120.500 0.030 0.000 2.712 139 R HA 0.468 4.824 4.340 0.026 0.000 0.272 139 R C -2.165 174.134 176.300 -0.003 0.000 1.032 139 R CA -1.014 55.090 56.100 0.008 0.000 0.874 139 R CB 0.217 30.517 30.300 0.001 0.000 1.256 139 R HN -0.151 nan 8.270 nan 0.000 0.468 140 D N 2.883 123.275 120.400 -0.014 0.000 2.472 140 D HA 0.138 4.794 4.640 0.026 0.000 0.237 140 D C -1.886 174.396 176.300 -0.030 0.000 1.141 140 D CA -0.540 53.444 54.000 -0.026 0.000 0.875 140 D CB 0.541 41.324 40.800 -0.029 0.000 1.192 140 D HN 0.270 nan 8.370 nan 0.000 0.450 141 P HA 0.104 nan 4.420 nan 0.000 0.271 141 P C -0.692 176.576 177.300 -0.053 0.000 1.216 141 P CA -0.261 62.809 63.100 -0.049 0.000 0.776 141 P CB 0.704 32.364 31.700 -0.066 0.000 0.881 142 D N 2.127 122.493 120.400 -0.057 0.000 2.461 142 D HA 0.255 4.911 4.640 0.026 0.000 0.240 142 D C -0.636 175.610 176.300 -0.089 0.000 1.094 142 D CA -0.624 53.342 54.000 -0.057 0.000 0.868 142 D CB 0.067 40.844 40.800 -0.038 0.000 1.062 142 D HN 0.041 nan 8.370 nan 0.000 0.530 143 L N 4.042 125.206 121.223 -0.099 0.000 2.455 143 L HA 0.338 4.694 4.340 0.026 0.000 0.272 143 L C -0.133 176.633 176.870 -0.173 0.000 1.174 143 L CA 0.686 55.425 54.840 -0.168 0.000 0.869 143 L CB 0.116 42.084 42.059 -0.152 0.000 1.130 143 L HN 0.428 nan 8.230 nan 0.000 0.474 144 R N 3.668 124.004 120.500 -0.273 0.000 2.930 144 R HA 0.522 4.878 4.340 0.026 0.000 0.257 144 R C -1.551 174.491 176.300 -0.431 0.000 1.107 144 R CA -0.904 55.075 56.100 -0.202 0.000 0.999 144 R CB 1.141 31.373 30.300 -0.112 0.000 1.209 144 R HN 0.431 nan 8.270 nan 0.000 0.486 145 Y N 0.238 120.524 120.300 -0.023 0.000 2.376 145 Y HA 0.200 4.767 4.550 0.027 0.000 0.340 145 Y C 0.756 176.664 175.900 0.013 0.000 0.965 145 Y CA -0.632 57.470 58.100 0.003 0.000 1.078 145 Y CB 2.215 40.684 38.460 0.016 0.000 1.193 145 Y HN 0.663 nan 8.280 nan 0.000 0.452 146 T N -0.087 114.565 114.554 0.163 0.000 2.734 146 T HA 0.084 4.450 4.350 0.026 0.000 0.314 146 T C -1.798 172.980 174.700 0.131 0.000 1.057 146 T CA -1.239 60.942 62.100 0.134 0.000 1.047 146 T CB 0.703 69.679 68.868 0.180 0.000 0.991 146 T HN 0.385 nan 8.240 nan 0.000 0.540 147 P HA -0.104 nan 4.420 nan 0.000 0.217 147 P C 1.452 178.796 177.300 0.074 0.000 1.151 147 P CA 1.180 64.322 63.100 0.070 0.000 0.849 147 P CB 0.004 31.735 31.700 0.051 0.000 0.787 148 Q N -1.632 118.221 119.800 0.088 0.000 2.466 148 Q HA 0.181 4.537 4.340 0.026 0.000 0.210 148 Q C 0.937 177.000 176.000 0.105 0.000 0.961 148 Q CA 0.579 56.432 55.803 0.084 0.000 0.953 148 Q CB -0.625 28.162 28.738 0.081 0.000 1.011 148 Q HN 0.208 nan 8.270 nan 0.000 0.516 149 G N 0.360 109.245 108.800 0.142 0.000 2.147 149 G HA2 -0.247 3.728 3.960 0.026 0.000 0.244 149 G HA3 -0.247 3.728 3.960 0.026 0.000 0.244 149 G C -0.003 175.079 174.900 0.303 0.000 1.005 149 G CA 0.325 45.537 45.100 0.186 0.000 0.713 149 G HN 0.311 nan 8.290 nan 0.000 0.515 150 T N 1.143 115.867 114.554 0.283 0.000 2.832 150 T HA 0.616 4.981 4.350 0.026 0.000 0.296 150 T C 0.844 175.689 174.700 0.241 0.000 0.968 150 T CA 0.408 62.686 62.100 0.297 0.000 1.107 150 T CB 1.622 70.687 68.868 0.328 0.000 0.916 150 T HN 1.355 nan 8.240 nan 0.000 0.517 151 A N 2.968 125.863 122.820 0.125 0.000 2.477 151 A HA 0.561 4.897 4.320 0.026 0.000 0.246 151 A C 0.049 177.486 177.584 -0.244 0.000 1.078 151 A CA -0.407 51.439 52.037 -0.319 0.000 0.770 151 A CB 0.262 19.114 19.000 -0.247 0.000 1.011 151 A HN 0.764 nan 8.150 nan 0.000 0.494 152 V N 3.164 122.807 119.914 -0.453 0.000 2.969 152 V HA 0.681 4.816 4.120 0.026 0.000 0.304 152 V C -1.269 174.540 176.094 -0.475 0.000 1.192 152 V CA -0.412 61.516 62.300 -0.620 0.000 0.962 152 V CB 2.012 33.258 31.823 -0.961 0.000 1.045 152 V HN 1.294 nan 8.190 nan 0.000 0.428 153 V N 6.616 126.269 119.914 -0.434 0.000 2.925 153 V HA 0.722 4.858 4.120 0.026 0.000 0.311 153 V C -0.616 175.340 176.094 -0.229 0.000 1.104 153 V CA -0.765 61.373 62.300 -0.270 0.000 0.954 153 V CB 2.184 33.902 31.823 -0.175 0.000 1.022 153 V HN 1.062 nan 8.190 nan 0.000 0.427 154 R N 5.194 125.607 120.500 -0.145 0.000 2.393 154 R HA 0.742 5.098 4.340 0.026 0.000 0.310 154 R C -1.816 174.461 176.300 -0.037 0.000 0.968 154 R CA -0.593 55.460 56.100 -0.079 0.000 0.867 154 R CB 1.383 31.661 30.300 -0.038 0.000 1.124 154 R HN 0.747 nan 8.270 nan 0.000 0.450 155 L N 3.004 124.222 121.223 -0.009 0.000 2.365 155 L HA 0.548 4.904 4.340 0.026 0.000 0.273 155 L C 0.308 177.203 176.870 0.041 0.000 1.000 155 L CA -1.105 53.742 54.840 0.012 0.000 0.819 155 L CB 2.266 44.338 42.059 0.022 0.000 1.284 155 L HN 0.806 nan 8.230 nan 0.000 0.418 156 G N 3.484 112.316 108.800 0.052 0.000 2.335 156 G HA2 0.622 4.597 3.960 0.026 0.000 0.316 156 G HA3 0.622 4.597 3.960 0.026 0.000 0.316 156 G C -0.968 173.995 174.900 0.105 0.000 1.129 156 G CA -0.350 44.804 45.100 0.091 0.000 0.899 156 G HN 0.375 nan 8.290 nan 0.000 0.448 157 L N 1.864 123.160 121.223 0.122 0.000 2.362 157 L HA 0.642 4.998 4.340 0.026 0.000 0.275 157 L C 0.183 177.105 176.870 0.086 0.000 0.998 157 L CA -1.024 53.871 54.840 0.091 0.000 0.820 157 L CB 2.105 44.198 42.059 0.056 0.000 1.270 157 L HN 0.612 nan 8.230 nan 0.000 0.415 158 A N 4.587 127.425 122.820 0.030 0.000 2.252 158 A HA 0.631 4.967 4.320 0.026 0.000 0.309 158 A C -0.668 176.820 177.584 -0.161 0.000 1.285 158 A CA -0.388 51.539 52.037 -0.184 0.000 0.900 158 A CB 0.803 19.741 19.000 -0.103 0.000 1.157 158 A HN 0.395 nan 8.150 nan 0.000 0.536 159 V N 4.363 124.155 119.914 -0.203 0.000 2.384 159 V HA 0.234 4.370 4.120 0.026 0.000 0.287 159 V C -0.478 175.518 176.094 -0.163 0.000 1.020 159 V CA -1.046 61.172 62.300 -0.136 0.000 0.850 159 V CB 1.368 33.128 31.823 -0.104 0.000 0.987 159 V HN 0.840 nan 8.190 nan 0.000 0.436 160 N N 3.831 122.457 118.700 -0.124 0.000 2.406 160 N HA 0.296 5.051 4.740 0.026 0.000 0.251 160 N C 0.530 175.976 175.510 -0.107 0.000 1.069 160 N CA 0.117 53.104 53.050 -0.104 0.000 0.947 160 N CB 1.146 39.593 38.487 -0.067 0.000 1.111 160 N HN 0.920 nan 8.380 nan 0.000 0.497 161 E N 0.507 120.622 120.200 -0.142 0.000 3.715 161 E HA 0.151 4.517 4.350 0.026 0.000 0.296 161 E C 0.532 177.062 176.600 -0.117 0.000 0.773 161 E CA 1.329 57.628 56.400 -0.168 0.000 1.017 161 E CB -0.625 nan 29.700 nan 0.000 0.914 161 E HN 0.882 nan 8.360 nan 0.000 0.552 171 T N 1.603 116.164 114.554 0.011 0.000 2.771 171 T HA 0.626 4.992 4.350 0.026 0.000 0.291 171 T C -0.994 173.570 174.700 -0.226 0.000 0.954 171 T CA -0.127 61.867 62.100 -0.177 0.000 1.045 171 T CB 0.633 69.322 68.868 -0.299 0.000 0.917 171 T HN 0.477 nan 8.240 nan 0.000 0.484 172 H N 1.428 120.238 119.070 -0.433 0.000 2.467 172 H HA 0.506 5.069 4.556 0.011 0.000 0.331 172 H C -0.742 174.256 175.328 -0.549 0.000 1.120 172 H CA -0.906 54.970 56.048 -0.288 0.000 1.270 172 H CB 0.485 30.186 29.762 -0.100 0.000 1.466 172 H HN 0.477 nan 8.280 nan 0.000 0.504 173 F N 3.024 123.087 119.950 0.188 0.000 2.426 173 F HA 0.420 4.961 4.527 0.024 0.000 0.348 173 F C -0.464 175.473 175.800 0.228 0.000 1.124 173 F CA -0.553 57.537 58.000 0.150 0.000 1.008 173 F CB 0.796 39.832 39.000 0.059 0.000 1.139 173 F HN 0.114 nan 8.300 nan 0.000 0.452 174 L N 3.392 124.777 121.223 0.269 0.000 2.381 174 L HA 0.530 4.886 4.340 0.026 0.000 0.268 174 L C -0.537 176.424 176.870 0.151 0.000 0.997 174 L CA -0.985 53.970 54.840 0.191 0.000 0.818 174 L CB 2.176 44.286 42.059 0.086 0.000 1.310 174 L HN 0.420 nan 8.230 nan 0.000 0.416 175 E N 2.291 122.573 120.200 0.136 0.000 2.191 175 E HA 0.559 4.925 4.350 0.026 0.000 0.278 175 E C -1.015 175.629 176.600 0.072 0.000 0.972 175 E CA -0.473 55.991 56.400 0.108 0.000 0.804 175 E CB 2.798 32.571 29.700 0.123 0.000 1.110 175 E HN 0.153 nan 8.360 nan 0.000 0.394 176 V N 2.367 122.314 119.914 0.054 0.000 2.735 176 V HA 0.306 4.442 4.120 0.026 0.000 0.310 176 V C -0.257 175.845 176.094 0.014 0.000 1.061 176 V CA -0.806 61.517 62.300 0.039 0.000 0.913 176 V CB 2.153 34.000 31.823 0.040 0.000 1.005 176 V HN 0.551 nan 8.190 nan 0.000 0.428 177 Q N 2.101 121.907 119.800 0.009 0.000 2.342 177 Q HA 0.831 5.186 4.340 0.026 0.000 0.267 177 Q C -0.938 175.017 176.000 -0.074 0.000 1.038 177 Q CA -0.522 55.233 55.803 -0.080 0.000 0.832 177 Q CB 2.163 30.865 28.738 -0.061 0.000 1.323 177 Q HN 0.980 nan 8.270 nan 0.000 0.448 178 A N 2.922 125.615 122.820 -0.212 0.000 2.454 178 A HA 0.787 5.123 4.320 0.026 0.000 0.302 178 A C -2.086 175.308 177.584 -0.317 0.000 1.079 178 A CA -0.615 51.367 52.037 -0.091 0.000 0.731 178 A CB 0.974 19.980 19.000 0.009 0.000 1.299 178 A HN 0.773 nan 8.150 nan 0.000 0.413 179 W N 0.753 122.055 121.300 0.004 0.000 2.882 179 W HA 0.750 5.426 4.660 0.025 0.000 0.345 179 W C 0.842 177.368 176.519 0.012 0.000 1.125 179 W CA -0.081 57.261 57.345 -0.005 0.000 1.167 179 W CB 1.188 30.648 29.460 -0.001 0.000 1.431 179 W HN 1.169 nan 8.180 nan 0.000 0.543 180 R N 0.107 120.776 120.500 0.281 0.000 3.835 180 R HA -0.371 3.984 4.340 0.026 0.000 0.455 180 R C 1.496 177.882 176.300 0.143 0.000 0.241 180 R CA 1.763 57.983 56.100 0.199 0.000 1.439 180 R CB -1.000 29.419 30.300 0.198 0.000 0.987 180 R HN 0.771 nan 8.270 nan 0.000 0.570 181 E N 0.754 121.033 120.200 0.132 0.000 2.118 181 E HA -0.140 4.225 4.350 0.026 0.000 0.195 181 E C 2.044 178.732 176.600 0.148 0.000 0.992 181 E CA 1.595 58.070 56.400 0.124 0.000 0.804 181 E CB -0.088 29.666 29.700 0.090 0.000 0.741 181 E HN 0.408 nan 8.360 nan 0.000 0.458 182 L N 0.040 121.341 121.223 0.128 0.000 2.141 182 L HA -0.106 4.250 4.340 0.026 0.000 0.209 182 L C 2.562 179.553 176.870 0.203 0.000 1.094 182 L CA 0.804 55.735 54.840 0.151 0.000 0.763 182 L CB -0.375 41.740 42.059 0.093 0.000 0.908 182 L HN 0.235 nan 8.230 nan 0.000 0.437 183 A N -0.122 122.762 122.820 0.107 0.000 1.902 183 A HA -0.245 4.091 4.320 0.026 0.000 0.217 183 A C 2.129 179.732 177.584 0.031 0.000 1.181 183 A CA 1.727 53.770 52.037 0.011 0.000 0.623 183 A CB -0.382 18.549 19.000 -0.116 0.000 0.818 183 A HN 0.361 nan 8.150 nan 0.000 0.443 184 E N -1.524 118.720 120.200 0.074 0.000 2.077 184 E HA -0.209 4.156 4.350 0.026 0.000 0.193 184 E C 1.664 178.337 176.600 0.121 0.000 0.989 184 E CA 1.445 57.895 56.400 0.082 0.000 0.800 184 E CB -0.256 29.517 29.700 0.122 0.000 0.746 184 E HN 0.806 nan 8.360 nan 0.000 0.452 185 W N 0.845 122.146 121.300 0.002 0.000 2.355 185 W HA -0.175 4.500 4.660 0.025 0.000 0.309 185 W C 2.140 178.655 176.519 -0.007 0.000 1.206 185 W CA 2.029 59.376 57.345 0.004 0.000 1.284 185 W CB -0.360 29.105 29.460 0.010 0.000 1.145 185 W HN 0.063 nan 8.180 nan 0.000 0.502 186 A N 0.144 123.071 122.820 0.178 0.000 2.070 186 A HA -0.212 4.124 4.320 0.026 0.000 0.220 186 A C 2.043 179.515 177.584 -0.187 0.000 1.159 186 A CA 2.184 54.192 52.037 -0.048 0.000 0.656 186 A CB -1.497 17.593 19.000 0.150 0.000 0.800 186 A HN 0.424 nan 8.150 nan 0.000 0.453 187 S N 0.172 115.792 115.700 -0.132 0.000 2.469 187 S HA -0.174 4.312 4.470 0.026 0.000 0.238 187 S C 1.265 175.762 174.600 -0.171 0.000 0.998 187 S CA 1.398 59.522 58.200 -0.127 0.000 0.957 187 S CB -0.435 62.716 63.200 -0.081 0.000 0.764 187 S HN 0.705 nan 8.310 nan 0.000 0.514 188 E N 0.643 120.673 120.200 -0.284 0.000 2.435 188 E HA 0.241 4.606 4.350 0.026 0.000 0.195 188 E C 0.268 176.702 176.600 -0.277 0.000 1.029 188 E CA -0.029 56.201 56.400 -0.282 0.000 0.865 188 E CB -0.129 29.345 29.700 -0.376 0.000 0.833 188 E HN 0.553 nan 8.360 nan 0.000 0.510 189 L N 1.087 122.126 121.223 -0.307 0.000 2.475 189 L HA 0.280 4.636 4.340 0.026 0.000 0.253 189 L C 0.666 177.459 176.870 -0.130 0.000 1.198 189 L CA -0.397 54.308 54.840 -0.226 0.000 0.814 189 L CB 0.405 42.333 42.059 -0.218 0.000 1.134 189 L HN -0.033 nan 8.230 nan 0.000 0.478 190 R N 0.260 120.708 120.500 -0.087 0.000 2.799 190 R HA 0.290 4.646 4.340 0.026 0.000 0.270 190 R C -1.087 175.194 176.300 -0.033 0.000 1.010 190 R CA -1.159 54.908 56.100 -0.056 0.000 0.916 190 R CB 1.514 31.784 30.300 -0.050 0.000 1.228 190 R HN 0.453 nan 8.270 nan 0.000 0.469 191 K N 0.385 120.773 120.400 -0.019 0.000 2.524 191 K HA 0.026 4.361 4.320 0.026 0.000 0.279 191 K C 0.712 177.313 176.600 0.001 0.000 0.993 191 K CA 1.813 58.099 56.287 -0.002 0.000 1.030 191 K CB 0.023 32.523 32.500 0.000 0.000 0.891 191 K HN 0.735 nan 8.250 nan 0.000 0.488 192 G N 3.100 111.909 108.800 0.014 0.000 2.284 192 G HA2 -0.215 3.761 3.960 0.026 0.000 0.230 192 G HA3 -0.215 3.761 3.960 0.026 0.000 0.230 192 G C -0.353 174.553 174.900 0.010 0.000 1.021 192 G CA 0.152 45.261 45.100 0.014 0.000 0.619 192 G HN 0.730 nan 8.290 nan 0.000 0.510 193 D N 1.727 122.128 120.400 0.001 0.000 2.414 193 D HA 0.479 5.135 4.640 0.026 0.000 0.242 193 D C 1.101 177.411 176.300 0.016 0.000 1.129 193 D CA 0.997 54.997 54.000 -0.000 0.000 0.885 193 D CB 0.915 41.701 40.800 -0.024 0.000 1.198 193 D HN 0.523 nan 8.370 nan 0.000 0.437 194 G N 0.616 109.430 108.800 0.024 0.000 2.467 194 G HA2 0.442 4.418 3.960 0.026 0.000 0.257 194 G HA3 0.442 4.418 3.960 0.026 0.000 0.257 194 G C -0.875 174.060 174.900 0.057 0.000 1.227 194 G CA -0.141 44.979 45.100 0.034 0.000 0.835 194 G HN 0.335 nan 8.290 nan 0.000 0.556 195 L N 1.370 122.630 121.223 0.062 0.000 2.493 195 L HA 0.573 4.928 4.340 0.026 0.000 0.265 195 L C -1.258 175.653 176.870 0.069 0.000 0.954 195 L CA -0.907 53.989 54.840 0.093 0.000 0.844 195 L CB 2.193 44.311 42.059 0.098 0.000 1.302 195 L HN 0.499 nan 8.230 nan 0.000 0.405 196 L N 5.779 127.045 121.223 0.072 0.000 2.282 196 L HA 0.797 5.152 4.340 0.026 0.000 0.288 196 L C -1.229 175.665 176.870 0.039 0.000 1.033 196 L CA -0.157 54.708 54.840 0.043 0.000 0.807 196 L CB 1.630 43.707 42.059 0.030 0.000 1.209 196 L HN 0.402 nan 8.230 nan 0.000 0.423 197 V N 6.226 126.157 119.914 0.030 0.000 2.495 197 V HA 0.526 4.661 4.120 0.026 0.000 0.298 197 V C -0.254 175.848 176.094 0.014 0.000 1.031 197 V CA -0.614 61.701 62.300 0.025 0.000 0.871 197 V CB 1.786 33.627 31.823 0.030 0.000 0.988 197 V HN 0.527 nan 8.190 nan 0.000 0.432 198 I N 3.946 124.519 120.570 0.004 0.000 2.362 198 I HA 0.804 4.990 4.170 0.026 0.000 0.289 198 I C 0.592 176.713 176.117 0.007 0.000 0.994 198 I CA 0.176 61.478 61.300 0.004 0.000 1.158 198 I CB 0.969 38.961 38.000 -0.013 0.000 1.315 198 I HN 0.794 nan 8.210 nan 0.000 0.451 199 G N 6.798 115.603 108.800 0.009 0.000 2.871 199 G HA2 0.763 4.738 3.960 0.026 0.000 0.282 199 G HA3 0.763 4.738 3.960 0.026 0.000 0.282 199 G C -1.099 173.794 174.900 -0.010 0.000 1.212 199 G CA -0.702 44.403 45.100 0.008 0.000 0.812 199 G HN 0.631 nan 8.290 nan 0.000 0.547 200 R N -1.278 119.206 120.500 -0.026 0.000 2.764 200 R HA 0.690 5.046 4.340 0.026 0.000 0.270 200 R C -1.562 174.672 176.300 -0.110 0.000 1.014 200 R CA -0.970 55.083 56.100 -0.078 0.000 0.904 200 R CB 1.379 31.646 30.300 -0.055 0.000 1.236 200 R HN 0.422 nan 8.270 nan 0.000 0.466 201 L N 2.749 123.837 121.223 -0.225 0.000 2.275 201 L HA 0.515 4.871 4.340 0.026 0.000 0.288 201 L C -0.167 176.689 176.870 -0.022 0.000 1.046 201 L CA -0.814 53.870 54.840 -0.260 0.000 0.805 201 L CB 1.652 43.307 42.059 -0.674 0.000 1.193 201 L HN 0.631 nan 8.230 nan 0.000 0.426 202 V N 1.327 121.306 119.914 0.108 0.000 3.155 202 V HA 0.579 4.714 4.120 0.026 0.000 0.313 202 V C -0.723 175.557 176.094 0.309 0.000 1.162 202 V CA -1.081 61.348 62.300 0.215 0.000 1.048 202 V CB 2.272 34.168 31.823 0.122 0.000 1.092 202 V HN 0.752 nan 8.190 nan 0.000 0.447 203 N N 1.249 120.117 118.700 0.279 0.000 2.417 203 N HA 0.544 5.299 4.740 0.026 0.000 0.274 203 N C -1.504 174.186 175.510 0.301 0.000 0.987 203 N CA -0.484 52.762 53.050 0.327 0.000 0.912 203 N CB 1.495 40.179 38.487 0.330 0.000 1.177 203 N HN 0.875 nan 8.380 nan 0.000 0.490 204 D N 0.357 120.923 120.400 0.277 0.000 2.181 204 D HA 0.343 4.998 4.640 0.026 0.000 0.248 204 D C -0.783 175.550 176.300 0.055 0.000 1.020 204 D CA -0.240 53.842 54.000 0.136 0.000 0.891 204 D CB 1.438 42.291 40.800 0.088 0.000 1.187 204 D HN 0.185 nan 8.370 nan 0.000 0.443 205 S N 1.827 117.405 115.700 -0.204 0.000 2.489 205 S HA 0.534 5.019 4.470 0.026 0.000 0.291 205 S C -1.216 173.110 174.600 -0.456 0.000 1.151 205 S CA -0.611 57.305 58.200 -0.473 0.000 1.082 205 S CB 0.487 63.446 63.200 -0.403 0.000 1.019 205 S HN 0.320 nan 8.310 nan 0.000 0.492 206 W N 1.543 122.676 121.300 -0.278 0.000 2.600 206 W HA 0.428 5.103 4.660 0.026 0.000 0.325 206 W C -0.258 176.170 176.519 -0.152 0.000 1.034 206 W CA -0.466 56.790 57.345 -0.149 0.000 1.226 206 W CB 1.753 31.157 29.460 -0.094 0.000 1.379 206 W HN 0.351 nan 8.180 nan 0.000 0.466 207 T N 2.467 117.076 114.554 0.092 0.000 2.792 207 T HA 0.354 4.720 4.350 0.026 0.000 0.280 207 T C 0.214 174.963 174.700 0.081 0.000 0.990 207 T CA -0.676 61.448 62.100 0.040 0.000 0.960 207 T CB 0.947 69.807 68.868 -0.013 0.000 0.939 207 T HN 0.374 nan 8.240 nan 0.000 0.439 208 S N 2.165 117.904 115.700 0.064 0.000 2.600 208 S HA 0.160 4.645 4.470 0.026 0.000 0.265 208 S C 1.965 176.590 174.600 0.041 0.000 1.325 208 S CA -0.041 58.192 58.200 0.056 0.000 1.002 208 S CB 0.772 63.995 63.200 0.039 0.000 0.921 208 S HN 0.804 nan 8.310 nan 0.000 0.554 209 S N 1.144 116.866 115.700 0.037 0.000 2.407 209 S HA -0.193 4.293 4.470 0.026 0.000 0.235 209 S C 1.589 176.202 174.600 0.022 0.000 1.036 209 S CA 1.467 59.684 58.200 0.028 0.000 1.013 209 S CB -1.443 61.771 63.200 0.024 0.000 0.820 209 S HN 1.233 nan 8.310 nan 0.000 0.476 210 S N -0.202 115.511 115.700 0.022 0.000 2.634 210 S HA 0.541 5.027 4.470 0.026 0.000 0.221 210 S C 1.443 176.055 174.600 0.020 0.000 0.952 210 S CA 0.222 58.434 58.200 0.019 0.000 0.930 210 S CB -0.281 62.929 63.200 0.017 0.000 0.780 210 S HN 1.544 nan 8.310 nan 0.000 0.498 211 G N 1.032 109.844 108.800 0.021 0.000 2.176 211 G HA2 -0.296 3.679 3.960 0.026 0.000 0.253 211 G HA3 -0.296 3.679 3.960 0.026 0.000 0.253 211 G C -0.169 174.744 174.900 0.023 0.000 0.979 211 G CA 0.114 45.227 45.100 0.020 0.000 0.641 211 G HN 0.678 nan 8.290 nan 0.000 0.530 212 E N 1.105 121.320 120.200 0.026 0.000 2.376 212 E HA 0.409 4.775 4.350 0.026 0.000 0.266 212 E C 0.844 177.458 176.600 0.024 0.000 1.009 212 E CA -0.478 55.940 56.400 0.030 0.000 0.902 212 E CB 0.262 29.980 29.700 0.031 0.000 0.972 212 E HN 0.551 nan 8.360 nan 0.000 0.439 213 R N 4.396 124.909 120.500 0.022 0.000 2.343 213 R HA 0.523 4.878 4.340 0.026 0.000 0.320 213 R C -0.332 175.949 176.300 -0.032 0.000 0.956 213 R CA -0.827 55.246 56.100 -0.045 0.000 0.836 213 R CB 1.574 31.826 30.300 -0.080 0.000 1.151 213 R HN 0.354 nan 8.270 nan 0.000 0.450 214 R N 1.761 122.220 120.500 -0.069 0.000 2.828 214 R HA 0.547 4.903 4.340 0.026 0.000 0.264 214 R C -1.012 175.198 176.300 -0.151 0.000 1.022 214 R CA -0.501 55.611 56.100 0.020 0.000 1.021 214 R CB 1.302 31.650 30.300 0.080 0.000 1.163 214 R HN 0.406 nan 8.270 nan 0.000 0.494 215 F N 0.081 120.133 119.950 0.171 0.000 2.563 215 F HA 0.415 4.957 4.527 0.025 0.000 0.316 215 F C -0.160 175.766 175.800 0.210 0.000 1.076 215 F CA -0.528 57.588 58.000 0.193 0.000 0.921 215 F CB 2.162 41.241 39.000 0.132 0.000 1.209 215 F HN 0.177 nan 8.300 nan 0.000 0.462 216 Q N 1.510 121.565 119.800 0.426 0.000 2.289 216 Q HA 0.361 4.716 4.340 0.026 0.000 0.270 216 Q C -1.531 174.657 176.000 0.313 0.000 1.038 216 Q CA -0.546 55.458 55.803 0.335 0.000 0.812 216 Q CB 2.408 31.378 28.738 0.387 0.000 1.300 216 Q HN 0.726 nan 8.270 nan 0.000 0.427 217 T N 3.982 118.689 114.554 0.256 0.000 2.832 217 T HA 0.517 4.883 4.350 0.026 0.000 0.296 217 T C -0.493 174.298 174.700 0.151 0.000 0.968 217 T CA -0.067 62.172 62.100 0.233 0.000 1.107 217 T CB 0.455 69.439 68.868 0.193 0.000 0.916 217 T HN 0.506 nan 8.240 nan 0.000 0.517 218 R N 1.268 121.847 120.500 0.132 0.000 2.831 218 R HA 0.707 5.063 4.340 0.026 0.000 0.266 218 R C -1.452 174.868 176.300 0.033 0.000 1.051 218 R CA -1.019 55.130 56.100 0.082 0.000 0.943 218 R CB 1.094 31.466 30.300 0.120 0.000 1.228 218 R HN 0.316 nan 8.270 nan 0.000 0.467 219 V N 1.146 121.072 119.914 0.020 0.000 2.439 219 V HA 0.221 4.356 4.120 0.026 0.000 0.282 219 V C -0.094 176.028 176.094 0.047 0.000 1.039 219 V CA -0.381 61.919 62.300 0.001 0.000 0.913 219 V CB 1.261 33.075 31.823 -0.015 0.000 0.983 219 V HN 0.649 nan 8.190 nan 0.000 0.460 220 E N 3.921 124.157 120.200 0.059 0.000 2.134 220 E HA 0.591 4.956 4.350 0.026 0.000 0.278 220 E C -0.137 176.515 176.600 0.087 0.000 0.959 220 E CA -0.733 55.736 56.400 0.116 0.000 0.783 220 E CB 1.484 31.273 29.700 0.149 0.000 1.095 220 E HN 0.831 nan 8.360 nan 0.000 0.399 221 A N 5.171 128.047 122.820 0.094 0.000 2.488 221 A HA 0.175 4.511 4.320 0.026 0.000 0.249 221 A C 0.575 178.207 177.584 0.080 0.000 1.083 221 A CA -0.053 52.027 52.037 0.071 0.000 0.768 221 A CB 0.226 19.267 19.000 0.068 0.000 1.017 221 A HN 0.874 nan 8.150 nan 0.000 0.496 222 L N 1.216 122.465 121.223 0.043 0.000 2.537 222 L HA 0.309 4.664 4.340 0.026 0.000 0.224 222 L C 1.161 178.027 176.870 -0.005 0.000 1.065 222 L CA 0.383 55.241 54.840 0.031 0.000 0.860 222 L CB 0.112 42.184 42.059 0.021 0.000 1.086 222 L HN 0.786 nan 8.230 nan 0.000 0.482 223 R N 0.521 121.006 120.500 -0.025 0.000 2.651 223 R HA 0.685 5.040 4.340 0.026 0.000 0.278 223 R C -1.878 174.372 176.300 -0.084 0.000 1.010 223 R CA -0.488 55.566 56.100 -0.076 0.000 0.896 223 R CB 1.855 32.111 30.300 -0.073 0.000 1.211 223 R HN -0.067 nan 8.270 nan 0.000 0.456 224 L N 2.883 123.997 121.223 -0.182 0.000 2.408 224 L HA 0.604 4.960 4.340 0.026 0.000 0.268 224 L C -0.689 176.001 176.870 -0.300 0.000 0.986 224 L CA -0.920 53.825 54.840 -0.157 0.000 0.820 224 L CB 2.240 44.256 42.059 -0.072 0.000 1.303 224 L HN 0.621 nan 8.230 nan 0.000 0.411 225 E N 2.034 122.187 120.200 -0.078 0.000 2.429 225 E HA 0.500 4.866 4.350 0.026 0.000 0.276 225 E C -1.249 175.441 176.600 0.151 0.000 0.953 225 E CA -0.925 55.460 56.400 -0.025 0.000 0.787 225 E CB 2.816 32.495 29.700 -0.033 0.000 1.307 225 E HN 0.430 nan 8.360 nan 0.000 0.458 226 R N 1.760 122.376 120.500 0.194 0.000 2.295 226 R HA 0.413 4.768 4.340 0.026 0.000 0.324 226 R C -2.032 174.326 176.300 0.096 0.000 0.968 226 R CA -1.642 54.563 56.100 0.175 0.000 0.837 226 R CB 0.875 31.302 30.300 0.211 0.000 1.133 226 R HN 0.212 nan 8.270 nan 0.000 0.450 227 P HA 0.035 nan 4.420 nan 0.000 0.271 227 P C -0.410 176.916 177.300 0.042 0.000 1.216 227 P CA -0.258 62.870 63.100 0.046 0.000 0.776 227 P CB 0.678 32.399 31.700 0.036 0.000 0.881 228 T N 3.562 118.136 114.554 0.034 0.000 2.934 228 T HA 0.252 4.618 4.350 0.026 0.000 0.306 228 T C 0.464 175.178 174.700 0.024 0.000 1.042 228 T CA 0.653 62.771 62.100 0.029 0.000 1.145 228 T CB -0.106 68.776 68.868 0.023 0.000 0.982 228 T HN 0.568 nan 8.240 nan 0.000 0.544 229 R N 0.000 120.513 120.500 0.022 0.000 2.786 229 R HA 0.000 4.356 4.340 0.026 0.000 0.208 229 R CA 0.000 56.110 56.100 0.016 0.000 0.921 229 R CB 0.000 30.309 30.300 0.015 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535