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 2aha_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGD LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNCHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STCSALSKDP NEKRDHMVLL ERVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 K N 2.444 122.821 120.400 -0.038 0.000 2.009 3 K HA 0.065 4.384 4.320 -0.000 0.000 0.210 3 K C 2.274 178.848 176.600 -0.043 0.000 1.049 3 K CA 2.535 58.791 56.287 -0.051 0.000 0.929 3 K CB -1.778 30.683 32.500 -0.065 0.000 0.714 3 K HN 1.368 nan 8.250 nan 0.000 0.440 4 G N 1.105 109.899 108.800 -0.011 0.000 2.459 4 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 4 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 4 G C 1.801 176.800 174.900 0.165 0.000 1.183 4 G CA 1.186 46.327 45.100 0.068 0.000 0.776 4 G HN 0.732 nan 8.290 nan 0.000 0.552 5 E N 0.461 120.708 120.200 0.078 0.000 2.077 5 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 5 E C 2.796 179.469 176.600 0.122 0.000 0.989 5 E CA 1.292 57.755 56.400 0.105 0.000 0.800 5 E CB -0.287 29.428 29.700 0.025 0.000 0.746 5 E HN 0.553 nan 8.360 nan 0.000 0.452 6 E N 1.473 121.696 120.200 0.039 0.000 2.160 6 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 6 E C 1.899 178.477 176.600 -0.037 0.000 0.991 6 E CA 1.264 57.665 56.400 0.002 0.000 0.810 6 E CB -1.064 28.614 29.700 -0.037 0.000 0.742 6 E HN 0.247 nan 8.360 nan 0.000 0.466 7 L N -1.683 119.473 121.223 -0.110 0.000 2.353 7 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 7 L C 1.370 177.985 176.870 -0.425 0.000 1.133 7 L CA 0.841 55.443 54.840 -0.396 0.000 0.798 7 L CB -0.043 41.563 42.059 -0.755 0.000 0.922 7 L HN 0.326 nan 8.230 nan 0.000 0.445 8 F N -2.082 117.886 119.950 0.031 0.000 2.668 8 F HA 0.115 4.642 4.527 -0.000 0.000 0.301 8 F C 2.040 177.889 175.800 0.082 0.000 1.106 8 F CA -0.079 57.970 58.000 0.082 0.000 1.289 8 F CB -0.196 38.808 39.000 0.006 0.000 1.006 8 F HN -0.196 nan 8.300 nan 0.000 0.535 9 T N -0.157 114.492 114.554 0.159 0.000 2.759 9 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 9 T C 1.464 176.242 174.700 0.130 0.000 1.042 9 T CA 1.656 63.826 62.100 0.116 0.000 1.140 9 T CB -0.286 68.617 68.868 0.059 0.000 0.864 9 T HN 0.459 nan 8.240 nan 0.000 0.455 10 G N -0.276 108.606 108.800 0.138 0.000 3.122 10 G HA2 0.528 4.488 3.960 -0.000 0.000 0.180 10 G HA3 0.528 4.488 3.960 -0.000 0.000 0.180 10 G C -0.879 174.141 174.900 0.200 0.000 1.279 10 G CA -0.518 44.671 45.100 0.148 0.000 0.987 10 G HN 0.150 nan 8.290 nan 0.000 0.589 11 V N 0.155 120.162 119.914 0.155 0.000 2.530 11 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 11 V C -0.194 175.991 176.094 0.152 0.000 1.048 11 V CA -0.256 62.134 62.300 0.149 0.000 0.997 11 V CB 1.096 32.967 31.823 0.079 0.000 0.987 11 V HN 0.348 nan 8.190 nan 0.000 0.477 12 V N 7.186 127.220 119.914 0.199 0.000 2.588 12 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 12 V C -2.399 173.744 176.094 0.081 0.000 1.042 12 V CA -1.870 60.553 62.300 0.204 0.000 0.877 12 V CB 2.403 34.480 31.823 0.422 0.000 0.996 12 V HN 0.730 nan 8.190 nan 0.000 0.425 13 P HA 0.401 nan 4.420 nan 0.000 0.276 13 P C -0.858 176.418 177.300 -0.040 0.000 1.230 13 P CA 0.073 63.155 63.100 -0.029 0.000 0.776 13 P CB 0.881 32.572 31.700 -0.015 0.000 0.888 14 I N 2.797 123.305 120.570 -0.103 0.000 2.530 14 I HA 0.460 4.630 4.170 -0.000 0.000 0.297 14 I C -0.153 175.911 176.117 -0.087 0.000 1.011 14 I CA -1.055 60.191 61.300 -0.089 0.000 1.107 14 I CB 1.911 39.817 38.000 -0.156 0.000 1.285 14 I HN 0.155 nan 8.210 nan 0.000 0.436 15 L N 6.764 127.958 121.223 -0.049 0.000 2.385 15 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 15 L C -1.292 175.583 176.870 0.009 0.000 0.990 15 L CA -0.417 54.400 54.840 -0.039 0.000 0.821 15 L CB 1.923 43.967 42.059 -0.024 0.000 1.279 15 L HN 0.332 nan 8.230 nan 0.000 0.412 16 V N 4.163 124.093 119.914 0.026 0.000 2.487 16 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 16 V C -0.854 175.315 176.094 0.124 0.000 1.028 16 V CA -0.556 61.819 62.300 0.124 0.000 0.860 16 V CB 1.742 33.716 31.823 0.251 0.000 0.991 16 V HN 0.691 nan 8.190 nan 0.000 0.427 17 E N 4.431 124.711 120.200 0.134 0.000 2.244 17 E HA 0.503 4.852 4.350 -0.000 0.000 0.260 17 E C -1.263 175.422 176.600 0.142 0.000 0.884 17 E CA -0.377 56.093 56.400 0.118 0.000 0.777 17 E CB 2.833 32.576 29.700 0.071 0.000 1.197 17 E HN 0.608 nan 8.360 nan 0.000 0.416 18 L N 2.511 123.837 121.223 0.171 0.000 2.346 18 L HA 0.508 4.848 4.340 -0.000 0.000 0.276 18 L C -1.022 175.859 176.870 0.017 0.000 1.006 18 L CA -0.617 54.313 54.840 0.149 0.000 0.817 18 L CB 1.628 43.883 42.059 0.326 0.000 1.272 18 L HN 0.237 nan 8.230 nan 0.000 0.421 19 D N 3.325 123.676 120.400 -0.082 0.000 2.481 19 D HA 0.641 5.281 4.640 -0.000 0.000 0.246 19 D C -0.485 175.600 176.300 -0.359 0.000 1.109 19 D CA -0.118 53.768 54.000 -0.191 0.000 0.845 19 D CB 1.756 42.491 40.800 -0.108 0.000 1.160 19 D HN 0.691 nan 8.370 nan 0.000 0.534 20 G N 1.841 110.190 108.800 -0.752 0.000 2.569 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 20 G C -1.451 172.977 174.900 -0.786 0.000 1.269 20 G CA -0.664 43.857 45.100 -0.965 0.000 0.959 20 G HN 0.412 nan 8.290 nan 0.000 0.478 21 D N -0.025 120.150 120.400 -0.374 0.000 2.616 21 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 21 D C -1.289 175.033 176.300 0.036 0.000 1.354 21 D CA -0.241 53.701 54.000 -0.097 0.000 0.970 21 D CB 1.812 42.566 40.800 -0.077 0.000 1.369 21 D HN 0.193 nan 8.370 nan 0.000 0.585 22 V N 4.535 124.552 119.914 0.173 0.000 2.407 22 V HA 0.347 4.466 4.120 -0.000 0.000 0.291 22 V C 0.227 176.431 176.094 0.184 0.000 1.018 22 V CA -0.793 61.595 62.300 0.147 0.000 0.842 22 V CB 1.231 33.073 31.823 0.031 0.000 0.996 22 V HN 0.684 nan 8.190 nan 0.000 0.426 23 N N 4.084 122.891 118.700 0.178 0.000 2.735 23 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 23 N C 1.169 176.624 175.510 -0.092 0.000 1.083 23 N CA 1.794 54.918 53.050 0.122 0.000 0.703 23 N CB -1.080 37.540 38.487 0.223 0.000 1.005 23 N HN 1.450 nan 8.380 nan 0.000 0.550 24 G N -2.072 106.680 108.800 -0.080 0.000 2.234 24 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 24 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 24 G C -0.145 174.599 174.900 -0.260 0.000 0.987 24 G CA 0.538 45.525 45.100 -0.189 0.000 0.625 24 G HN 0.715 nan 8.290 nan 0.000 0.532 25 H N 1.589 120.691 119.070 0.054 0.000 2.846 25 H HA 0.534 5.090 4.556 -0.000 0.000 0.278 25 H C 0.585 176.010 175.328 0.161 0.000 1.117 25 H CA -0.111 55.983 56.048 0.076 0.000 1.406 25 H CB 0.649 30.439 29.762 0.047 0.000 1.445 25 H HN 0.307 nan 8.280 nan 0.000 0.469 26 K N 3.333 123.851 120.400 0.195 0.000 2.154 26 K HA 0.440 4.760 4.320 -0.000 0.000 0.264 26 K C -0.720 176.017 176.600 0.229 0.000 1.008 26 K CA -0.497 55.856 56.287 0.110 0.000 0.937 26 K CB 0.969 33.472 32.500 0.005 0.000 1.002 26 K HN 0.492 nan 8.250 nan 0.000 0.469 27 F N -2.617 117.324 119.950 -0.016 0.000 2.770 27 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 27 F C -1.164 174.633 175.800 -0.004 0.000 1.154 27 F CA -1.055 56.934 58.000 -0.018 0.000 0.923 27 F CB 1.383 40.350 39.000 -0.055 0.000 1.301 27 F HN 0.364 nan 8.300 nan 0.000 0.449 28 S N 0.968 116.748 115.700 0.132 0.000 2.541 28 S HA 0.891 5.361 4.470 -0.000 0.000 0.280 28 S C -1.974 172.757 174.600 0.218 0.000 1.112 28 S CA -0.462 57.785 58.200 0.079 0.000 0.925 28 S CB 1.769 64.996 63.200 0.045 0.000 1.067 28 S HN 0.831 nan 8.310 nan 0.000 0.479 29 V N 2.970 123.021 119.914 0.229 0.000 2.789 29 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 29 V C -0.435 175.785 176.094 0.209 0.000 1.073 29 V CA -0.633 61.839 62.300 0.287 0.000 0.921 29 V CB 2.322 34.394 31.823 0.414 0.000 1.009 29 V HN 0.875 nan 8.190 nan 0.000 0.426 30 S N 1.306 117.120 115.700 0.190 0.000 2.542 30 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 30 S C -0.023 174.632 174.600 0.092 0.000 1.089 30 S CA -0.430 57.842 58.200 0.120 0.000 0.961 30 S CB 2.007 65.252 63.200 0.074 0.000 1.062 30 S HN 1.197 nan 8.310 nan 0.000 0.483 31 G N 1.029 109.830 108.800 0.001 0.000 2.612 31 G HA2 0.711 4.671 3.960 -0.000 0.000 0.298 31 G HA3 0.711 4.671 3.960 -0.000 0.000 0.298 31 G C -1.725 173.004 174.900 -0.285 0.000 1.336 31 G CA -0.564 44.355 45.100 -0.301 0.000 0.953 31 G HN 0.554 nan 8.290 nan 0.000 0.482 32 E N -0.726 119.252 120.200 -0.370 0.000 2.390 32 E HA 0.688 5.037 4.350 -0.000 0.000 0.277 32 E C -0.122 176.305 176.600 -0.289 0.000 0.939 32 E CA -0.656 55.595 56.400 -0.248 0.000 0.769 32 E CB 2.779 32.382 29.700 -0.161 0.000 1.251 32 E HN 0.939 nan 8.360 nan 0.000 0.450 33 G N 1.093 109.757 108.800 -0.226 0.000 2.435 33 G HA2 0.350 4.310 3.960 -0.000 0.000 0.228 33 G HA3 0.350 4.310 3.960 -0.000 0.000 0.228 33 G C -1.663 173.121 174.900 -0.194 0.000 1.198 33 G CA -0.602 44.364 45.100 -0.222 0.000 0.948 33 G HN 0.483 nan 8.290 nan 0.000 0.487 34 E N -0.700 119.367 120.200 -0.223 0.000 2.407 34 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 34 E C -0.691 175.695 176.600 -0.356 0.000 1.012 34 E CA -0.556 55.705 56.400 -0.232 0.000 0.800 34 E CB 1.548 31.171 29.700 -0.129 0.000 1.276 34 E HN 1.487 nan 8.360 nan 0.000 0.452 35 G N 0.138 108.641 108.800 -0.495 0.000 2.619 35 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 35 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 35 G C -1.664 173.247 174.900 0.018 0.000 1.334 35 G CA -0.530 44.218 45.100 -0.587 0.000 0.934 35 G HN 0.387 nan 8.290 nan 0.000 0.476 36 D N 0.376 120.908 120.400 0.222 0.000 2.402 36 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 36 D C 0.994 177.545 176.300 0.418 0.000 1.294 36 D CA -0.074 54.151 54.000 0.375 0.000 0.948 36 D CB 1.551 42.549 40.800 0.331 0.000 1.202 36 D HN 0.411 nan 8.370 nan 0.000 0.561 37 A N 2.474 125.583 122.820 0.483 0.000 2.121 37 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 37 A C 1.915 179.591 177.584 0.154 0.000 1.154 37 A CA 1.340 53.557 52.037 0.299 0.000 0.679 37 A CB -0.211 18.902 19.000 0.187 0.000 0.795 37 A HN 0.553 nan 8.150 nan 0.000 0.458 38 T N -1.266 113.358 114.554 0.117 0.000 2.788 38 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 38 T C 1.329 175.825 174.700 -0.340 0.000 1.044 38 T CA 1.869 63.880 62.100 -0.147 0.000 1.139 38 T CB -0.358 68.356 68.868 -0.257 0.000 0.867 38 T HN 0.687 nan 8.240 nan 0.000 0.454 39 Y N -0.189 120.162 120.300 0.084 0.000 2.481 39 Y HA 0.411 4.961 4.550 -0.000 0.000 0.258 39 Y C 1.891 177.821 175.900 0.050 0.000 1.103 39 Y CA -0.136 57.998 58.100 0.056 0.000 1.287 39 Y CB 0.242 38.730 38.460 0.047 0.000 1.108 39 Y HN 0.268 nan 8.280 nan 0.000 0.529 40 G N 0.647 109.569 108.800 0.205 0.000 2.137 40 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.237 40 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.237 40 G C -0.640 174.340 174.900 0.132 0.000 1.002 40 G CA 0.139 45.323 45.100 0.141 0.000 0.702 40 G HN 0.252 nan 8.290 nan 0.000 0.515 41 D N -0.284 120.210 120.400 0.157 0.000 2.269 41 D HA 0.797 5.437 4.640 -0.000 0.000 0.244 41 D C 0.457 176.765 176.300 0.015 0.000 0.992 41 D CA -0.004 54.040 54.000 0.073 0.000 0.894 41 D CB 2.069 42.900 40.800 0.052 0.000 1.248 41 D HN 0.738 nan 8.370 nan 0.000 0.468 42 L N -2.145 119.053 121.223 -0.041 0.000 2.540 42 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 42 L C -0.862 175.944 176.870 -0.107 0.000 1.001 42 L CA -0.542 54.221 54.840 -0.129 0.000 0.843 42 L CB 2.008 43.934 42.059 -0.222 0.000 1.436 42 L HN 0.153 nan 8.230 nan 0.000 0.410 43 T N 2.213 116.680 114.554 -0.145 0.000 2.991 43 T HA 0.812 5.162 4.350 -0.000 0.000 0.303 43 T C -0.905 173.687 174.700 -0.182 0.000 1.015 43 T CA -0.298 61.727 62.100 -0.125 0.000 1.007 43 T CB 1.186 69.987 68.868 -0.112 0.000 1.034 43 T HN 0.646 nan 8.240 nan 0.000 0.446 44 L N 2.371 123.474 121.223 -0.200 0.000 2.409 44 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 44 L C -0.513 176.051 176.870 -0.511 0.000 0.992 44 L CA -0.964 53.633 54.840 -0.405 0.000 0.817 44 L CB 2.679 44.433 42.059 -0.507 0.000 1.350 44 L HN 0.392 nan 8.230 nan 0.000 0.411 45 K N 2.160 122.188 120.400 -0.621 0.000 2.376 45 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 45 K C -1.741 174.471 176.600 -0.647 0.000 0.939 45 K CA -0.396 55.619 56.287 -0.453 0.000 0.809 45 K CB 1.186 33.546 32.500 -0.233 0.000 1.121 45 K HN 0.300 nan 8.250 nan 0.000 0.425 46 F N 4.030 123.874 119.950 -0.177 0.000 2.492 46 F HA 0.530 5.057 4.527 -0.000 0.000 0.327 46 F C 0.173 175.949 175.800 -0.039 0.000 1.079 46 F CA -1.037 56.861 58.000 -0.169 0.000 0.967 46 F CB 1.395 40.227 39.000 -0.280 0.000 1.169 46 F HN 0.155 nan 8.300 nan 0.000 0.472 47 I N 1.435 122.182 120.570 0.295 0.000 2.498 47 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 47 I C -0.505 175.880 176.117 0.446 0.000 1.032 47 I CA -0.751 60.752 61.300 0.339 0.000 1.073 47 I CB 2.046 40.153 38.000 0.178 0.000 1.251 47 I HN 0.591 nan 8.210 nan 0.000 0.426 48 S N 2.257 118.272 115.700 0.525 0.000 2.448 48 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 48 S C 0.944 175.680 174.600 0.226 0.000 1.195 48 S CA -0.457 57.944 58.200 0.336 0.000 1.051 48 S CB 0.583 63.890 63.200 0.179 0.000 0.948 48 S HN 0.770 nan 8.310 nan 0.000 0.493 49 T N -1.420 113.245 114.554 0.184 0.000 3.107 49 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 49 T C 1.127 175.891 174.700 0.106 0.000 1.096 49 T CA 0.441 62.619 62.100 0.130 0.000 1.012 49 T CB -0.535 68.398 68.868 0.108 0.000 0.977 49 T HN 0.772 nan 8.240 nan 0.000 0.527 50 T N -1.890 112.734 114.554 0.118 0.000 3.132 50 T HA 0.634 4.984 4.350 -0.000 0.000 0.274 50 T C 0.975 175.724 174.700 0.082 0.000 1.011 50 T CA -0.047 62.111 62.100 0.096 0.000 0.899 50 T CB 0.297 69.232 68.868 0.113 0.000 1.089 50 T HN 0.876 nan 8.240 nan 0.000 0.543 51 G N 1.042 109.889 108.800 0.078 0.000 2.318 51 G HA2 0.146 4.106 3.960 -0.000 0.000 0.367 51 G HA3 0.146 4.106 3.960 -0.000 0.000 0.367 51 G C -1.063 173.848 174.900 0.019 0.000 1.260 51 G CA -0.670 44.458 45.100 0.048 0.000 1.055 51 G HN 0.357 nan 8.290 nan 0.000 0.484 52 K N -0.420 119.967 120.400 -0.022 0.000 2.379 52 K HA 0.480 4.800 4.320 -0.000 0.000 0.284 52 K C 0.682 177.184 176.600 -0.163 0.000 1.044 52 K CA -0.373 55.865 56.287 -0.081 0.000 0.974 52 K CB 0.478 32.917 32.500 -0.101 0.000 0.962 52 K HN 0.874 nan 8.250 nan 0.000 0.474 53 L N 7.344 128.401 121.223 -0.277 0.000 2.490 53 L HA 0.224 4.564 4.340 -0.000 0.000 0.274 53 L C -1.247 175.375 176.870 -0.414 0.000 1.201 53 L CA -1.131 53.400 54.840 -0.516 0.000 0.869 53 L CB 1.094 42.696 42.059 -0.763 0.000 1.123 53 L HN 0.596 nan 8.230 nan 0.000 0.484 54 P HA 0.035 nan 4.420 nan 0.000 0.249 54 P C -0.540 176.411 177.300 -0.582 0.000 1.229 54 P CA 0.415 63.250 63.100 -0.441 0.000 0.788 54 P CB 0.107 31.529 31.700 -0.463 0.000 1.072 55 V N -5.091 114.396 119.914 -0.713 0.000 3.040 55 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 55 V C -3.195 172.538 176.094 -0.601 0.000 1.115 55 V CA -3.323 58.528 62.300 -0.748 0.000 0.998 55 V CB 1.793 33.248 31.823 -0.613 0.000 1.042 55 V HN -0.349 nan 8.190 nan 0.000 0.433 56 P HA 0.249 nan 4.420 nan 0.000 0.275 56 P C -0.042 177.233 177.300 -0.041 0.000 1.227 56 P CA 0.103 63.119 63.100 -0.141 0.000 0.781 56 P CB 0.488 32.131 31.700 -0.096 0.000 0.906 57 W N 4.105 125.472 121.300 0.111 0.000 2.304 57 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 57 W C -0.540 176.035 176.519 0.093 0.000 1.233 57 W CA 1.580 59.013 57.345 0.146 0.000 1.261 57 W CB -2.478 27.174 29.460 0.320 0.000 1.150 57 W HN 0.510 nan 8.180 nan 0.000 0.494 58 P HA -0.204 nan 4.420 nan 0.000 0.218 58 P C 1.464 179.017 177.300 0.422 0.000 1.146 58 P CA 2.795 66.107 63.100 0.355 0.000 0.813 58 P CB -0.710 31.184 31.700 0.322 0.000 0.778 59 T N -4.054 110.591 114.554 0.153 0.000 3.085 59 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 59 T C 1.513 176.429 174.700 0.360 0.000 1.127 59 T CA 0.583 62.822 62.100 0.231 0.000 1.103 59 T CB -0.894 67.954 68.868 -0.033 0.000 0.921 59 T HN 0.081 nan 8.240 nan 0.000 0.510 60 L N 0.158 121.445 121.223 0.107 0.000 2.616 60 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 60 L C 2.430 179.018 176.870 -0.470 0.000 1.110 60 L CA -0.127 54.537 54.840 -0.292 0.000 0.884 60 L CB 0.011 41.639 42.059 -0.718 0.000 1.115 60 L HN 0.104 nan 8.230 nan 0.000 0.481 61 V N 0.634 120.531 119.914 -0.029 0.000 2.255 61 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 61 V C 2.783 178.919 176.094 0.070 0.000 1.051 61 V CA 2.787 65.097 62.300 0.017 0.000 1.018 61 V CB -0.827 30.951 31.823 -0.075 0.000 0.641 61 V HN 0.687 nan 8.190 nan 0.000 0.445 62 T N -3.194 111.491 114.554 0.217 0.000 2.833 62 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 62 T C 1.724 176.581 174.700 0.260 0.000 1.054 62 T CA 1.939 64.216 62.100 0.296 0.000 1.135 62 T CB -0.667 68.515 68.868 0.523 0.000 0.869 62 T HN 0.480 nan 8.240 nan 0.000 0.466 63 T N 1.445 116.092 114.554 0.156 0.000 2.777 63 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 63 T C 0.558 175.360 174.700 0.169 0.000 1.040 63 T CA 0.485 62.652 62.100 0.112 0.000 1.141 63 T CB -0.416 68.434 68.868 -0.029 0.000 0.868 63 T HN 0.282 nan 8.240 nan 0.000 0.444 69 Q N 0.405 120.163 119.800 -0.071 0.000 2.561 69 Q HA -0.084 4.256 4.340 -0.000 0.000 0.217 69 Q C 2.020 177.650 176.000 -0.616 0.000 0.980 69 Q CA 1.669 57.158 55.803 -0.522 0.000 0.927 69 Q CB -0.223 27.918 28.738 -0.994 0.000 0.980 69 Q HN 1.115 nan 8.270 nan 0.000 0.525 70 C N -1.724 117.393 119.300 -0.304 0.000 2.472 70 C HA 0.062 4.522 4.460 -0.000 0.000 0.278 70 C C 1.605 176.154 174.990 -0.733 0.000 1.447 70 C CA -0.416 58.339 59.018 -0.437 0.000 1.773 70 C CB -1.304 26.200 27.740 -0.393 0.000 1.793 70 C HN 0.271 nan 8.230 nan 0.000 0.544 71 F N 2.170 122.033 119.950 -0.145 0.000 2.797 71 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 71 F C 1.606 177.383 175.800 -0.038 0.000 1.130 71 F CA 0.086 58.060 58.000 -0.043 0.000 1.387 71 F CB -0.361 38.670 39.000 0.053 0.000 1.107 71 F HN 0.045 nan 8.300 nan 0.000 0.577 72 S N 0.750 116.468 115.700 0.029 0.000 2.568 72 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 72 S C 0.457 175.104 174.600 0.078 0.000 1.338 72 S CA -0.621 57.597 58.200 0.031 0.000 1.045 72 S CB 0.559 63.755 63.200 -0.007 0.000 0.873 72 S HN 0.253 nan 8.310 nan 0.000 0.516 73 R N 1.821 122.327 120.500 0.009 0.000 2.242 73 R HA 0.133 4.473 4.340 -0.000 0.000 0.334 73 R C -1.578 174.684 176.300 -0.064 0.000 1.071 73 R CA -0.033 56.071 56.100 0.006 0.000 0.922 73 R CB -0.048 30.240 30.300 -0.020 0.000 1.023 73 R HN 0.568 nan 8.270 nan 0.000 0.458 74 Y N 6.611 126.860 120.300 -0.085 0.000 2.434 74 Y HA 0.294 4.844 4.550 -0.000 0.000 0.341 74 Y C -1.711 174.107 175.900 -0.137 0.000 0.965 74 Y CA -2.458 55.572 58.100 -0.117 0.000 1.205 74 Y CB 1.174 39.569 38.460 -0.107 0.000 1.121 74 Y HN 0.620 nan 8.280 nan 0.000 0.507 75 P HA -0.068 nan 4.420 nan 0.000 0.267 75 P C 0.839 178.069 177.300 -0.117 0.000 1.200 75 P CA 0.097 63.141 63.100 -0.094 0.000 0.772 75 P CB 0.964 32.609 31.700 -0.092 0.000 0.855 76 D N 1.181 121.579 120.400 -0.005 0.000 2.191 76 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 76 D C 1.378 177.691 176.300 0.021 0.000 1.007 76 D CA 1.529 55.544 54.000 0.025 0.000 0.865 76 D CB -0.131 40.706 40.800 0.063 0.000 0.929 76 D HN 0.657 nan 8.370 nan 0.000 0.447 77 H N -0.515 118.563 119.070 0.014 0.000 2.563 77 H HA 0.024 4.579 4.556 -0.000 0.000 0.272 77 H C 1.160 176.517 175.328 0.048 0.000 1.005 77 H CA 0.426 56.486 56.048 0.021 0.000 1.171 77 H CB -0.283 29.480 29.762 0.001 0.000 1.351 77 H HN 0.265 nan 8.280 nan 0.000 0.602 78 M N -0.084 119.281 119.600 -0.393 0.000 2.414 78 M HA 0.174 4.653 4.480 -0.000 0.000 0.357 78 M C 2.141 178.481 176.300 0.066 0.000 1.059 78 M CA 0.401 55.602 55.300 -0.164 0.000 0.959 78 M CB 1.004 33.390 32.600 -0.357 0.000 1.522 78 M HN 0.254 nan 8.290 nan 0.000 0.551 79 K N 1.027 121.429 120.400 0.002 0.000 2.173 79 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 79 K C 2.098 178.653 176.600 -0.076 0.000 1.046 79 K CA 2.416 58.689 56.287 -0.024 0.000 0.929 79 K CB -1.583 30.900 32.500 -0.028 0.000 0.720 79 K HN 0.620 nan 8.250 nan 0.000 0.453 80 R N 0.871 121.334 120.500 -0.061 0.000 2.280 80 R HA -0.027 4.312 4.340 -0.000 0.000 0.207 80 R C 1.772 177.822 176.300 -0.416 0.000 1.043 80 R CA 1.289 57.247 56.100 -0.237 0.000 1.006 80 R CB -0.959 29.182 30.300 -0.265 0.000 0.885 80 R HN 0.905 nan 8.270 nan 0.000 0.467 81 H N -0.783 118.195 119.070 -0.153 0.000 2.520 81 H HA 0.109 4.665 4.556 -0.000 0.000 0.284 81 H C -0.504 174.645 175.328 -0.298 0.000 1.037 81 H CA -0.372 55.572 56.048 -0.174 0.000 1.168 81 H CB 0.624 30.242 29.762 -0.240 0.000 1.497 81 H HN 0.345 nan 8.280 nan 0.000 0.547 82 D N 0.972 121.112 120.400 -0.434 0.000 2.524 82 D HA -0.053 4.587 4.640 -0.000 0.000 0.222 82 D C 1.060 177.118 176.300 -0.403 0.000 1.142 82 D CA -0.575 52.940 54.000 -0.809 0.000 0.973 82 D CB -0.431 39.739 40.800 -1.050 0.000 1.025 82 D HN 0.087 nan 8.370 nan 0.000 0.519 83 F N 3.185 122.866 119.950 -0.448 0.000 2.120 83 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 83 F C 1.197 176.774 175.800 -0.371 0.000 1.095 83 F CA 1.509 59.250 58.000 -0.432 0.000 1.249 83 F CB -0.289 38.347 39.000 -0.606 0.000 0.995 83 F HN 0.197 nan 8.300 nan 0.000 0.480 84 F N 1.208 121.022 119.950 -0.226 0.000 2.043 84 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 84 F C 2.434 178.092 175.800 -0.237 0.000 1.118 84 F CA 2.258 60.114 58.000 -0.239 0.000 1.202 84 F CB -1.148 37.788 39.000 -0.107 0.000 0.965 84 F HN -0.097 nan 8.300 nan 0.000 0.482 85 K N 0.191 120.508 120.400 -0.137 0.000 2.217 85 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 85 K C 2.267 178.817 176.600 -0.083 0.000 1.051 85 K CA 1.268 57.474 56.287 -0.135 0.000 0.952 85 K CB -0.439 31.907 32.500 -0.255 0.000 0.736 85 K HN 0.350 nan 8.250 nan 0.000 0.453 86 S N 1.610 117.172 115.700 -0.229 0.000 2.374 86 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 86 S C 2.280 176.754 174.600 -0.211 0.000 1.037 86 S CA 1.201 59.265 58.200 -0.227 0.000 1.024 86 S CB -0.393 62.644 63.200 -0.273 0.000 0.861 86 S HN 0.300 nan 8.310 nan 0.000 0.456 87 A N 1.388 124.015 122.820 -0.322 0.000 2.172 87 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 87 A C 1.155 178.744 177.584 0.010 0.000 1.154 87 A CA 0.564 52.489 52.037 -0.186 0.000 0.701 87 A CB -0.508 18.371 19.000 -0.201 0.000 0.789 87 A HN 0.518 nan 8.150 nan 0.000 0.465 88 M N -0.329 119.322 119.600 0.084 0.000 2.255 88 M HA 0.211 4.691 4.480 -0.000 0.000 0.336 88 M C -1.758 174.584 176.300 0.069 0.000 1.135 88 M CA -2.372 53.042 55.300 0.189 0.000 1.145 88 M CB 0.198 33.067 32.600 0.448 0.000 1.473 88 M HN -0.058 nan 8.290 nan 0.000 0.462 89 P HA 0.021 nan 4.420 nan 0.000 0.235 89 P C 0.465 177.858 177.300 0.155 0.000 1.177 89 P CA 0.806 63.978 63.100 0.119 0.000 0.785 89 P CB 0.182 31.850 31.700 -0.053 0.000 0.885 90 E N 0.590 120.839 120.200 0.082 0.000 2.085 90 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 90 E C 1.476 178.118 176.600 0.069 0.000 0.994 90 E CA 1.343 57.783 56.400 0.066 0.000 0.801 90 E CB -1.059 28.667 29.700 0.044 0.000 0.743 90 E HN 0.317 nan 8.360 nan 0.000 0.453 91 G N -0.513 108.333 108.800 0.078 0.000 2.526 91 G HA2 0.017 3.977 3.960 -0.000 0.000 0.250 91 G HA3 0.017 3.977 3.960 -0.000 0.000 0.250 91 G C -1.143 173.827 174.900 0.116 0.000 1.289 91 G CA -0.556 44.561 45.100 0.027 0.000 0.947 91 G HN 0.399 nan 8.290 nan 0.000 0.517 92 Y N -3.048 117.333 120.300 0.134 0.000 2.588 92 Y HA 0.776 5.326 4.550 -0.000 0.000 0.343 92 Y C -0.181 175.832 175.900 0.188 0.000 1.065 92 Y CA -1.580 56.633 58.100 0.189 0.000 1.038 92 Y CB 1.127 39.775 38.460 0.313 0.000 1.297 92 Y HN 0.737 nan 8.280 nan 0.000 0.467 93 V N 2.640 122.810 119.914 0.428 0.000 2.481 93 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 93 V C -0.511 175.837 176.094 0.424 0.000 1.042 93 V CA -0.506 61.983 62.300 0.315 0.000 0.928 93 V CB 1.286 33.234 31.823 0.209 0.000 0.986 93 V HN 0.848 nan 8.190 nan 0.000 0.462 94 Q N 3.660 123.685 119.800 0.376 0.000 2.321 94 Q HA 0.529 4.869 4.340 -0.000 0.000 0.270 94 Q C -1.111 175.029 176.000 0.234 0.000 1.032 94 Q CA -0.543 55.474 55.803 0.357 0.000 0.784 94 Q CB 1.986 31.008 28.738 0.474 0.000 1.264 94 Q HN 0.799 nan 8.270 nan 0.000 0.448 95 E N 3.205 123.518 120.200 0.188 0.000 2.266 95 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 95 E C -1.029 175.653 176.600 0.137 0.000 0.879 95 E CA -0.897 55.587 56.400 0.140 0.000 0.762 95 E CB 2.287 32.050 29.700 0.106 0.000 1.199 95 E HN 0.486 nan 8.360 nan 0.000 0.422 96 R N 0.614 121.180 120.500 0.111 0.000 2.774 96 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 96 R C -1.168 175.142 176.300 0.017 0.000 1.000 96 R CA -0.758 55.399 56.100 0.094 0.000 0.906 96 R CB 2.549 32.916 30.300 0.112 0.000 1.227 96 R HN 0.407 nan 8.270 nan 0.000 0.468 97 T N 2.376 116.912 114.554 -0.030 0.000 2.841 97 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 97 T C -0.313 174.194 174.700 -0.321 0.000 0.991 97 T CA -0.485 61.486 62.100 -0.214 0.000 0.966 97 T CB 1.001 69.699 68.868 -0.282 0.000 0.962 97 T HN 0.306 nan 8.240 nan 0.000 0.438 98 I N 3.321 123.581 120.570 -0.517 0.000 2.418 98 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 98 I C -1.052 174.582 176.117 -0.806 0.000 1.008 98 I CA -0.860 60.038 61.300 -0.671 0.000 1.104 98 I CB 1.505 39.072 38.000 -0.722 0.000 1.264 98 I HN 0.531 nan 8.210 nan 0.000 0.438 99 F N 5.681 125.393 119.950 -0.396 0.000 2.385 99 F HA 0.436 4.963 4.527 -0.000 0.000 0.360 99 F C -0.160 175.365 175.800 -0.458 0.000 1.122 99 F CA -0.467 57.352 58.000 -0.302 0.000 1.090 99 F CB 0.771 39.687 39.000 -0.140 0.000 1.150 99 F HN 0.206 nan 8.300 nan 0.000 0.472 100 F N 2.635 122.567 119.950 -0.030 0.000 2.424 100 F HA 0.277 4.804 4.527 -0.000 0.000 0.356 100 F C 0.568 176.382 175.800 0.024 0.000 1.110 100 F CA -0.980 57.022 58.000 0.003 0.000 1.161 100 F CB 0.904 39.914 39.000 0.017 0.000 1.115 100 F HN 0.305 nan 8.300 nan 0.000 0.507 101 K N 3.789 124.279 120.400 0.149 0.000 2.466 101 K HA -0.089 4.231 4.320 -0.000 0.000 0.278 101 K C 0.498 177.153 176.600 0.091 0.000 1.048 101 K CA 0.732 57.075 56.287 0.094 0.000 1.088 101 K CB -0.103 32.434 32.500 0.060 0.000 0.884 101 K HN 0.716 nan 8.250 nan 0.000 0.478 102 D N 1.727 122.158 120.400 0.052 0.000 3.041 102 D HA -0.204 4.436 4.640 -0.000 0.000 0.220 102 D C -0.605 175.710 176.300 0.025 0.000 1.157 102 D CA 1.321 55.339 54.000 0.030 0.000 0.876 102 D CB -0.255 40.564 40.800 0.033 0.000 1.107 102 D HN 0.755 nan 8.370 nan 0.000 0.422 103 D N -2.034 118.379 120.400 0.021 0.000 3.009 103 D HA 0.537 5.177 4.640 -0.000 0.000 0.318 103 D C 0.724 176.848 176.300 -0.293 0.000 1.273 103 D CA 0.399 54.363 54.000 -0.060 0.000 1.001 103 D CB 0.750 41.592 40.800 0.069 0.000 1.411 103 D HN 0.011 nan 8.370 nan 0.000 0.577 104 G N -0.777 107.440 108.800 -0.972 0.000 2.489 104 G HA2 0.448 4.408 3.960 -0.000 0.000 0.271 104 G HA3 0.448 4.408 3.960 -0.000 0.000 0.271 104 G C -0.349 174.061 174.900 -0.817 0.000 1.427 104 G CA -0.117 44.167 45.100 -1.361 0.000 1.057 104 G HN 0.683 nan 8.290 nan 0.000 0.532 105 N N -3.292 115.099 118.700 -0.514 0.000 2.455 105 N HA 0.516 5.256 4.740 -0.000 0.000 0.278 105 N C -1.826 173.849 175.510 0.275 0.000 1.291 105 N CA -0.846 52.132 53.050 -0.120 0.000 0.780 105 N CB 1.510 39.768 38.487 -0.382 0.000 1.520 105 N HN 0.342 nan 8.380 nan 0.000 0.486 106 Y N -0.407 119.964 120.300 0.117 0.000 2.487 106 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 106 Y C -0.206 175.657 175.900 -0.061 0.000 1.076 106 Y CA -1.152 57.023 58.100 0.125 0.000 1.115 106 Y CB 1.869 40.433 38.460 0.173 0.000 1.235 106 Y HN 0.457 nan 8.280 nan 0.000 0.468 107 K N 1.285 121.770 120.400 0.143 0.000 2.471 107 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 107 K C -0.906 175.720 176.600 0.043 0.000 0.938 107 K CA -0.638 55.669 56.287 0.034 0.000 0.796 107 K CB 2.028 34.528 32.500 -0.000 0.000 1.161 107 K HN 0.783 nan 8.250 nan 0.000 0.425 108 T N -0.184 114.399 114.554 0.049 0.000 2.907 108 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 108 T C -0.697 174.043 174.700 0.067 0.000 1.043 108 T CA -1.009 61.122 62.100 0.053 0.000 1.003 108 T CB 2.063 70.977 68.868 0.077 0.000 1.084 108 T HN 0.556 nan 8.240 nan 0.000 0.483 109 R N 0.952 121.490 120.500 0.064 0.000 2.533 109 R HA 0.699 5.039 4.340 -0.000 0.000 0.288 109 R C -1.775 174.580 176.300 0.091 0.000 1.039 109 R CA -0.622 55.527 56.100 0.082 0.000 0.909 109 R CB 1.690 32.029 30.300 0.065 0.000 1.195 109 R HN 1.052 nan 8.270 nan 0.000 0.438 110 A N 3.434 126.329 122.820 0.125 0.000 2.515 110 A HA 0.565 4.885 4.320 -0.000 0.000 0.296 110 A C -1.352 176.304 177.584 0.120 0.000 1.094 110 A CA -0.775 51.336 52.037 0.122 0.000 0.718 110 A CB 1.915 21.008 19.000 0.155 0.000 1.307 110 A HN 0.751 nan 8.150 nan 0.000 0.408 111 E N 0.455 120.699 120.200 0.074 0.000 2.176 111 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 111 E C -1.489 175.086 176.600 -0.042 0.000 0.893 111 E CA -0.672 55.745 56.400 0.029 0.000 0.761 111 E CB 2.281 31.998 29.700 0.029 0.000 1.133 111 E HN 0.316 nan 8.360 nan 0.000 0.409 112 V N 4.527 124.323 119.914 -0.197 0.000 2.407 112 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 112 V C -0.233 175.675 176.094 -0.310 0.000 1.018 112 V CA -0.553 61.564 62.300 -0.305 0.000 0.842 112 V CB 1.131 32.596 31.823 -0.597 0.000 0.996 112 V HN 0.675 nan 8.190 nan 0.000 0.426 113 K N 3.450 123.750 120.400 -0.167 0.000 2.578 113 K HA 0.590 4.910 4.320 -0.000 0.000 0.287 113 K C -1.599 174.943 176.600 -0.095 0.000 1.010 113 K CA -0.902 55.345 56.287 -0.067 0.000 0.889 113 K CB 1.613 34.115 32.500 0.003 0.000 1.514 113 K HN 0.213 nan 8.250 nan 0.000 0.424 114 F N 1.370 121.309 119.950 -0.019 0.000 2.399 114 F HA 0.258 4.785 4.527 -0.000 0.000 0.342 114 F C 0.073 175.863 175.800 -0.016 0.000 1.106 114 F CA 0.299 58.285 58.000 -0.024 0.000 1.196 114 F CB 1.305 40.272 39.000 -0.055 0.000 1.163 114 F HN 0.399 nan 8.300 nan 0.000 0.547 115 E N 2.122 122.405 120.200 0.139 0.000 2.279 115 E HA 0.438 4.788 4.350 -0.000 0.000 0.252 115 E C 0.396 177.058 176.600 0.103 0.000 0.894 115 E CA -0.289 56.165 56.400 0.091 0.000 0.785 115 E CB 1.506 31.228 29.700 0.038 0.000 1.237 115 E HN 0.834 nan 8.360 nan 0.000 0.418 116 G N 3.879 112.739 108.800 0.100 0.000 2.561 116 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.289 116 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.289 116 G C 0.287 175.269 174.900 0.136 0.000 1.169 116 G CA 0.307 45.454 45.100 0.079 0.000 0.980 116 G HN 0.598 nan 8.290 nan 0.000 0.550 117 D N 1.357 121.831 120.400 0.123 0.000 2.368 117 D HA 0.316 4.956 4.640 -0.000 0.000 0.218 117 D C 0.770 177.214 176.300 0.239 0.000 1.112 117 D CA 0.783 54.894 54.000 0.185 0.000 0.834 117 D CB 0.218 41.068 40.800 0.082 0.000 0.953 117 D HN 0.331 nan 8.370 nan 0.000 0.505 118 T N 0.930 115.571 114.554 0.145 0.000 2.902 118 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 118 T C -0.187 174.386 174.700 -0.210 0.000 1.009 118 T CA -0.610 61.494 62.100 0.007 0.000 1.051 118 T CB 2.101 70.968 68.868 -0.003 0.000 0.999 118 T HN -0.100 nan 8.240 nan 0.000 0.474 119 L N 4.462 125.496 121.223 -0.314 0.000 2.257 119 L HA 0.545 4.885 4.340 -0.000 0.000 0.290 119 L C -1.079 175.691 176.870 -0.168 0.000 1.044 119 L CA -0.430 54.111 54.840 -0.500 0.000 0.810 119 L CB 0.538 42.405 42.059 -0.320 0.000 1.193 119 L HN 0.390 nan 8.230 nan 0.000 0.425 120 V N 5.436 125.256 119.914 -0.156 0.000 2.417 120 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 120 V C 0.018 176.097 176.094 -0.025 0.000 1.024 120 V CA -0.797 61.470 62.300 -0.055 0.000 0.861 120 V CB 1.672 33.470 31.823 -0.041 0.000 0.985 120 V HN 0.779 nan 8.190 nan 0.000 0.436 121 N N 4.341 123.063 118.700 0.038 0.000 2.469 121 N HA 0.343 5.082 4.740 -0.000 0.000 0.253 121 N C -0.589 174.980 175.510 0.097 0.000 0.970 121 N CA -0.453 52.643 53.050 0.078 0.000 0.940 121 N CB 0.983 39.562 38.487 0.154 0.000 1.128 121 N HN 0.697 nan 8.380 nan 0.000 0.503 122 R N 4.104 124.649 120.500 0.075 0.000 2.343 122 R HA 0.577 4.917 4.340 -0.000 0.000 0.320 122 R C -0.971 175.379 176.300 0.084 0.000 0.956 122 R CA -0.481 55.663 56.100 0.075 0.000 0.836 122 R CB 0.495 30.823 30.300 0.046 0.000 1.151 122 R HN 0.557 nan 8.270 nan 0.000 0.450 123 I N 2.049 122.674 120.570 0.093 0.000 2.828 123 I HA 0.385 4.555 4.170 -0.000 0.000 0.302 123 I C -0.731 175.404 176.117 0.031 0.000 1.101 123 I CA -0.891 60.456 61.300 0.079 0.000 1.031 123 I CB 2.565 40.636 38.000 0.118 0.000 1.231 123 I HN 0.509 nan 8.210 nan 0.000 0.427 124 E N 3.774 123.981 120.200 0.011 0.000 2.199 124 E HA 0.699 5.049 4.350 -0.000 0.000 0.269 124 E C -1.467 175.101 176.600 -0.053 0.000 0.899 124 E CA -0.607 55.771 56.400 -0.036 0.000 0.772 124 E CB 2.682 32.367 29.700 -0.025 0.000 1.155 124 E HN 0.429 nan 8.360 nan 0.000 0.408 125 L N 1.409 122.558 121.223 -0.123 0.000 2.386 125 L HA 0.828 5.168 4.340 -0.000 0.000 0.271 125 L C -1.323 175.461 176.870 -0.143 0.000 0.993 125 L CA -0.458 54.300 54.840 -0.137 0.000 0.819 125 L CB 1.161 43.082 42.059 -0.230 0.000 1.294 125 L HN 0.506 nan 8.230 nan 0.000 0.414 126 K N 3.096 123.456 120.400 -0.067 0.000 2.413 126 K HA 0.793 5.113 4.320 -0.000 0.000 0.257 126 K C -0.423 176.225 176.600 0.081 0.000 0.946 126 K CA -0.044 56.234 56.287 -0.015 0.000 0.823 126 K CB 1.672 34.176 32.500 0.007 0.000 1.109 126 K HN 0.897 nan 8.250 nan 0.000 0.427 127 G N 1.814 110.700 108.800 0.143 0.000 2.470 127 G HA2 0.717 4.676 3.960 -0.000 0.000 0.320 127 G HA3 0.717 4.676 3.960 -0.000 0.000 0.320 127 G C -0.145 175.022 174.900 0.445 0.000 1.245 127 G CA -0.562 44.824 45.100 0.477 0.000 0.935 127 G HN 1.179 nan 8.290 nan 0.000 0.476 128 I N -1.190 119.624 120.570 0.406 0.000 3.042 128 I HA 0.642 4.812 4.170 -0.000 0.000 0.310 128 I C -0.662 175.479 176.117 0.040 0.000 1.117 128 I CA -1.016 60.416 61.300 0.220 0.000 1.003 128 I CB 2.604 40.659 38.000 0.091 0.000 1.228 128 I HN 0.437 nan 8.210 nan 0.000 0.443 129 D N 0.993 121.422 120.400 0.047 0.000 2.837 129 D HA -0.212 4.427 4.640 -0.000 0.000 0.230 129 D C -0.629 175.581 176.300 -0.149 0.000 1.152 129 D CA 1.133 55.102 54.000 -0.051 0.000 0.736 129 D CB -1.584 39.156 40.800 -0.099 0.000 1.084 129 D HN 0.431 nan 8.370 nan 0.000 0.429 130 F N 0.595 120.566 119.950 0.035 0.000 2.380 130 F HA 0.271 4.798 4.527 -0.000 0.000 0.325 130 F C 1.645 177.448 175.800 0.004 0.000 1.136 130 F CA -0.213 57.791 58.000 0.007 0.000 1.171 130 F CB 0.750 39.738 39.000 -0.019 0.000 1.230 130 F HN -0.396 nan 8.300 nan 0.000 0.554 131 K N 1.279 121.792 120.400 0.188 0.000 2.276 131 K HA 0.284 4.604 4.320 -0.000 0.000 0.285 131 K C 0.993 177.651 176.600 0.097 0.000 1.062 131 K CA 0.223 56.573 56.287 0.104 0.000 0.918 131 K CB 1.188 33.726 32.500 0.064 0.000 1.055 131 K HN 0.792 nan 8.250 nan 0.000 0.477 132 E N 2.488 122.733 120.200 0.076 0.000 2.171 132 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 132 E C 1.342 177.956 176.600 0.022 0.000 0.997 132 E CA 2.246 58.677 56.400 0.052 0.000 0.810 132 E CB -0.898 28.838 29.700 0.060 0.000 0.738 132 E HN 0.836 nan 8.360 nan 0.000 0.467 133 D N -0.196 120.218 120.400 0.023 0.000 2.463 133 D HA 0.487 5.127 4.640 -0.000 0.000 0.224 133 D C 0.920 177.226 176.300 0.009 0.000 1.174 133 D CA 0.421 54.428 54.000 0.012 0.000 0.829 133 D CB -0.008 40.800 40.800 0.014 0.000 0.993 133 D HN 0.655 nan 8.370 nan 0.000 0.497 134 G N -0.215 108.593 108.800 0.013 0.000 2.621 134 G HA2 0.248 4.207 3.960 -0.000 0.000 0.271 134 G HA3 0.248 4.207 3.960 -0.000 0.000 0.271 134 G C 0.921 175.806 174.900 -0.024 0.000 1.236 134 G CA -0.159 44.949 45.100 0.013 0.000 0.958 134 G HN 0.184 nan 8.290 nan 0.000 0.512 135 N N -0.572 118.115 118.700 -0.022 0.000 2.166 135 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 135 N C 2.089 177.505 175.510 -0.157 0.000 1.019 135 N CA 0.776 53.793 53.050 -0.055 0.000 0.856 135 N CB -0.131 38.343 38.487 -0.022 0.000 0.993 135 N HN 0.319 nan 8.380 nan 0.000 0.426 136 I N 1.454 121.900 120.570 -0.207 0.000 2.130 136 I HA -0.106 4.064 4.170 -0.000 0.000 0.232 136 I C 2.424 178.244 176.117 -0.495 0.000 1.064 136 I CA 0.663 61.706 61.300 -0.428 0.000 1.338 136 I CB -1.531 36.106 38.000 -0.605 0.000 1.084 136 I HN 0.015 nan 8.210 nan 0.000 0.404 137 L N 0.697 121.697 121.223 -0.372 0.000 2.129 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 137 L C 2.160 178.888 176.870 -0.237 0.000 1.087 137 L CA 1.539 56.181 54.840 -0.330 0.000 0.757 137 L CB -1.117 40.848 42.059 -0.156 0.000 0.896 137 L HN 0.419 nan 8.230 nan 0.000 0.434 138 G N -2.570 106.145 108.800 -0.143 0.000 3.124 138 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.212 138 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.212 138 G C 0.228 175.151 174.900 0.038 0.000 1.181 138 G CA -0.331 44.752 45.100 -0.029 0.000 0.803 138 G HN 0.554 nan 8.290 nan 0.000 0.529 139 H N 0.224 119.219 119.070 -0.126 0.000 2.499 139 H HA -0.120 4.436 4.556 -0.000 0.000 0.321 139 H C 0.345 175.639 175.328 -0.057 0.000 1.026 139 H CA 1.304 57.289 56.048 -0.104 0.000 1.077 139 H CB -0.810 28.894 29.762 -0.098 0.000 1.612 139 H HN 0.523 nan 8.280 nan 0.000 0.374 140 K N 1.041 121.452 120.400 0.018 0.000 2.537 140 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 140 K C 0.619 177.240 176.600 0.035 0.000 1.041 140 K CA -0.187 56.120 56.287 0.032 0.000 1.090 140 K CB 1.421 33.932 32.500 0.017 0.000 0.833 140 K HN 0.176 nan 8.250 nan 0.000 0.493 141 L N 1.991 123.234 121.223 0.034 0.000 2.334 141 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 141 L C 0.470 177.406 176.870 0.109 0.000 1.075 141 L CA -0.567 54.303 54.840 0.050 0.000 0.804 141 L CB 0.988 43.046 42.059 -0.001 0.000 1.174 141 L HN 0.106 nan 8.230 nan 0.000 0.438 142 E N 1.070 121.340 120.200 0.118 0.000 2.343 142 E HA 0.022 4.372 4.350 -0.000 0.000 0.269 142 E C -0.922 175.815 176.600 0.227 0.000 1.047 142 E CA -0.402 56.091 56.400 0.156 0.000 0.874 142 E CB 1.095 30.866 29.700 0.119 0.000 1.033 142 E HN 0.408 nan 8.360 nan 0.000 0.409 143 Y N 3.445 123.809 120.300 0.106 0.000 2.971 143 Y HA 0.012 4.562 4.550 -0.000 0.000 0.384 143 Y C -0.057 175.926 175.900 0.139 0.000 1.166 143 Y CA -0.331 57.851 58.100 0.138 0.000 1.973 143 Y CB -0.657 37.869 38.460 0.110 0.000 2.082 143 Y HN 0.465 nan 8.280 nan 0.000 0.420 144 N N 0.401 119.188 118.700 0.145 0.000 2.483 144 N HA 0.400 5.140 4.740 -0.000 0.000 0.285 144 N C -2.168 173.418 175.510 0.127 0.000 1.210 144 N CA -0.445 52.669 53.050 0.105 0.000 0.931 144 N CB 1.044 39.573 38.487 0.069 0.000 1.220 144 N HN 0.198 nan 8.380 nan 0.000 0.542 145 Y N -1.268 119.031 120.300 -0.002 0.000 2.424 145 Y HA 0.411 4.961 4.550 -0.000 0.000 0.323 145 Y C -0.035 175.854 175.900 -0.017 0.000 1.174 145 Y CA -0.323 57.768 58.100 -0.014 0.000 1.060 145 Y CB 0.690 39.138 38.460 -0.020 0.000 1.314 145 Y HN 0.920 nan 8.280 nan 0.000 0.439 146 N N 1.008 119.711 118.700 0.005 0.000 2.491 146 N HA 0.783 5.523 4.740 -0.000 0.000 0.279 146 N C -0.730 174.855 175.510 0.125 0.000 1.236 146 N CA -0.011 53.034 53.050 -0.009 0.000 0.982 146 N CB 1.129 39.531 38.487 -0.141 0.000 1.194 146 N HN 0.901 nan 8.380 nan 0.000 0.582 147 C N -0.355 119.004 119.300 0.099 0.000 2.626 147 C HA 1.004 5.464 4.460 -0.000 0.000 0.310 147 C C -0.579 174.586 174.990 0.292 0.000 1.191 147 C CA -0.433 58.717 59.018 0.220 0.000 1.517 147 C CB 0.452 28.260 27.740 0.115 0.000 2.102 147 C HN 1.336 nan 8.230 nan 0.000 0.479 148 H N 0.882 119.924 119.070 -0.047 0.000 2.886 148 H HA 0.431 4.986 4.556 -0.000 0.000 0.259 148 H C -1.994 173.248 175.328 -0.144 0.000 1.492 148 H CA -0.741 55.261 56.048 -0.077 0.000 1.163 148 H CB 0.013 29.738 29.762 -0.062 0.000 1.872 148 H HN 0.756 nan 8.280 nan 0.000 0.631 149 N N -0.230 118.225 118.700 -0.409 0.000 2.399 149 N HA 0.509 5.249 4.740 -0.000 0.000 0.295 149 N C -1.059 173.901 175.510 -0.916 0.000 1.048 149 N CA -0.808 51.834 53.050 -0.681 0.000 0.886 149 N CB 2.853 40.841 38.487 -0.832 0.000 1.185 149 N HN 0.270 nan 8.380 nan 0.000 0.487 150 V N 3.059 122.478 119.914 -0.825 0.000 2.347 150 V HA 0.263 4.383 4.120 -0.000 0.000 0.280 150 V C -0.915 174.867 176.094 -0.521 0.000 1.021 150 V CA -0.611 61.298 62.300 -0.652 0.000 0.847 150 V CB -0.123 31.286 31.823 -0.690 0.000 0.990 150 V HN 0.571 nan 8.190 nan 0.000 0.444 151 Y N 5.153 125.465 120.300 0.020 0.000 2.313 151 Y HA 0.615 5.165 4.550 -0.000 0.000 0.332 151 Y C 0.400 176.287 175.900 -0.022 0.000 1.071 151 Y CA -0.599 57.509 58.100 0.014 0.000 1.169 151 Y CB 0.851 39.315 38.460 0.006 0.000 1.192 151 Y HN 0.391 nan 8.280 nan 0.000 0.487 152 I N 4.416 124.975 120.570 -0.018 0.000 2.569 152 I HA 0.529 4.699 4.170 -0.000 0.000 0.296 152 I C -0.545 175.535 176.117 -0.061 0.000 1.028 152 I CA -0.841 60.400 61.300 -0.099 0.000 1.082 152 I CB 2.033 39.825 38.000 -0.346 0.000 1.264 152 I HN 0.574 nan 8.210 nan 0.000 0.429 153 M N 3.254 122.843 119.600 -0.019 0.000 2.550 153 M HA 0.595 5.075 4.480 -0.000 0.000 0.292 153 M C -0.490 175.790 176.300 -0.033 0.000 1.221 153 M CA -0.523 54.783 55.300 0.009 0.000 0.873 153 M CB 2.580 35.188 32.600 0.014 0.000 1.727 153 M HN 0.665 nan 8.290 nan 0.000 0.459 154 A N 0.694 123.510 122.820 -0.007 0.000 2.332 154 A HA 0.447 4.767 4.320 -0.000 0.000 0.258 154 A C -0.601 176.952 177.584 -0.052 0.000 1.087 154 A CA 0.040 52.050 52.037 -0.046 0.000 0.802 154 A CB 0.205 19.206 19.000 0.000 0.000 1.042 154 A HN 0.780 nan 8.150 nan 0.000 0.489 155 D N 0.539 120.891 120.400 -0.080 0.000 2.621 155 D HA 0.379 5.018 4.640 -0.000 0.000 0.274 155 D C 1.132 177.405 176.300 -0.044 0.000 1.215 155 D CA 0.294 54.260 54.000 -0.057 0.000 0.810 155 D CB 0.318 41.075 40.800 -0.073 0.000 1.248 155 D HN 0.566 nan 8.370 nan 0.000 0.517 156 K N 0.858 121.245 120.400 -0.021 0.000 2.160 156 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 156 K C 2.031 178.629 176.600 -0.002 0.000 1.047 156 K CA 2.630 58.912 56.287 -0.008 0.000 0.930 156 K CB -1.360 31.141 32.500 0.001 0.000 0.720 156 K HN 0.515 nan 8.250 nan 0.000 0.450 157 Q N -0.437 119.361 119.800 -0.003 0.000 1.993 157 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 157 Q C 2.594 178.597 176.000 0.005 0.000 0.984 157 Q CA 2.911 58.716 55.803 0.003 0.000 0.837 157 Q CB -1.243 nan 28.738 nan 0.000 0.902 157 Q HN 0.898 nan 8.270 nan 0.000 0.423 158 K N 0.452 120.850 120.400 -0.003 0.000 2.459 158 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 158 K C 1.014 177.619 176.600 0.008 0.000 1.030 158 K CA 0.753 57.041 56.287 0.002 0.000 1.026 158 K CB -0.376 nan 32.500 nan 0.000 0.809 158 K HN 0.778 nan 8.250 nan 0.000 0.504 159 N N -1.294 117.406 118.700 0.001 0.000 2.754 159 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 159 N C 0.204 175.726 175.510 0.020 0.000 1.093 159 N CA 1.217 54.283 53.050 0.027 0.000 0.699 159 N CB -1.481 37.042 38.487 0.061 0.000 1.016 159 N HN 0.854 nan 8.380 nan 0.000 0.552 160 G N -1.265 107.456 108.800 -0.132 0.000 2.896 160 G HA2 0.728 4.688 3.960 -0.000 0.000 0.247 160 G HA3 0.728 4.688 3.960 -0.000 0.000 0.247 160 G C -0.597 173.964 174.900 -0.566 0.000 1.187 160 G CA -0.193 44.627 45.100 -0.466 0.000 0.837 160 G HN 0.520 nan 8.290 nan 0.000 0.559 161 I N -3.251 116.913 120.570 -0.676 0.000 3.264 161 I HA 0.850 5.020 4.170 -0.000 0.000 0.315 161 I C -0.904 175.071 176.117 -0.237 0.000 1.154 161 I CA -1.244 59.801 61.300 -0.425 0.000 0.962 161 I CB 2.225 39.884 38.000 -0.568 0.000 1.265 161 I HN 0.286 nan 8.210 nan 0.000 0.463 162 K N 1.429 121.759 120.400 -0.117 0.000 2.324 162 K HA 0.830 5.150 4.320 -0.000 0.000 0.253 162 K C -1.105 175.508 176.600 0.020 0.000 0.932 162 K CA -0.674 55.601 56.287 -0.018 0.000 0.799 162 K CB 2.379 34.887 32.500 0.013 0.000 1.154 162 K HN 0.508 nan 8.250 nan 0.000 0.425 163 V N 2.347 122.313 119.914 0.087 0.000 2.709 163 V HA 0.573 4.692 4.120 -0.000 0.000 0.308 163 V C -0.963 175.238 176.094 0.178 0.000 1.062 163 V CA -1.110 61.289 62.300 0.166 0.000 0.901 163 V CB 2.211 34.183 31.823 0.247 0.000 1.003 163 V HN 0.951 nan 8.190 nan 0.000 0.425 164 N N 3.317 122.157 118.700 0.232 0.000 2.260 164 N HA 0.885 5.625 4.740 -0.000 0.000 0.293 164 N C -1.198 174.521 175.510 0.349 0.000 1.058 164 N CA -0.546 52.570 53.050 0.111 0.000 0.824 164 N CB 2.550 41.024 38.487 -0.022 0.000 1.551 164 N HN 0.736 nan 8.380 nan 0.000 0.475 165 F N -2.197 117.771 119.950 0.031 0.000 2.842 165 F HA 0.808 5.335 4.527 -0.000 0.000 0.319 165 F C -1.471 174.348 175.800 0.033 0.000 1.159 165 F CA -1.244 56.800 58.000 0.073 0.000 0.902 165 F CB 0.381 39.413 39.000 0.055 0.000 1.311 165 F HN 0.356 nan 8.300 nan 0.000 0.453 166 K N 1.568 122.101 120.400 0.223 0.000 2.378 166 K HA 0.842 5.162 4.320 -0.000 0.000 0.252 166 K C -1.762 174.859 176.600 0.035 0.000 0.931 166 K CA -0.735 55.590 56.287 0.062 0.000 0.794 166 K CB 1.841 34.356 32.500 0.026 0.000 1.181 166 K HN 0.742 nan 8.250 nan 0.000 0.425 167 I N 1.960 122.473 120.570 -0.094 0.000 2.412 167 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 167 I C 0.788 176.678 176.117 -0.377 0.000 0.987 167 I CA -1.005 60.105 61.300 -0.316 0.000 1.180 167 I CB 1.393 39.197 38.000 -0.327 0.000 1.340 167 I HN 0.937 nan 8.210 nan 0.000 0.455 168 R N 4.899 125.134 120.500 -0.441 0.000 2.215 168 R HA 0.395 4.734 4.340 -0.000 0.000 0.336 168 R C -0.620 175.473 176.300 -0.345 0.000 0.996 168 R CA -0.558 55.367 56.100 -0.293 0.000 0.847 168 R CB -0.030 30.149 30.300 -0.201 0.000 1.127 168 R HN 0.618 nan 8.270 nan 0.000 0.465 169 H N 2.430 121.449 119.070 -0.086 0.000 2.519 169 H HA 0.290 4.846 4.556 -0.000 0.000 0.316 169 H C -0.575 174.732 175.328 -0.036 0.000 1.065 169 H CA -0.942 55.061 56.048 -0.074 0.000 1.264 169 H CB 1.278 31.057 29.762 0.029 0.000 1.413 169 H HN 0.621 nan 8.280 nan 0.000 0.465 170 N N 3.349 122.091 118.700 0.071 0.000 2.497 170 N HA 0.128 4.868 4.740 -0.000 0.000 0.268 170 N C 0.445 176.001 175.510 0.076 0.000 1.171 170 N CA 0.032 53.115 53.050 0.056 0.000 0.948 170 N CB 1.077 39.587 38.487 0.037 0.000 1.069 170 N HN 0.480 nan 8.380 nan 0.000 0.460 171 I N 1.064 121.670 120.570 0.061 0.000 2.793 171 I HA 0.124 4.293 4.170 -0.000 0.000 0.313 171 I C 1.571 177.715 176.117 0.046 0.000 0.998 171 I CA -0.601 60.731 61.300 0.053 0.000 1.140 171 I CB 1.187 39.215 38.000 0.046 0.000 1.327 171 I HN 0.483 nan 8.210 nan 0.000 0.491 172 E N 1.455 121.681 120.200 0.042 0.000 2.051 172 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 172 E C 1.337 177.955 176.600 0.030 0.000 0.991 172 E CA 1.569 57.991 56.400 0.038 0.000 0.799 172 E CB -0.024 29.697 29.700 0.036 0.000 0.748 172 E HN 0.730 nan 8.360 nan 0.000 0.449 173 D N -0.837 119.579 120.400 0.026 0.000 2.309 173 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 173 D C 1.342 177.655 176.300 0.020 0.000 0.968 173 D CA 1.324 55.337 54.000 0.021 0.000 0.882 173 D CB 0.149 40.961 40.800 0.019 0.000 0.918 173 D HN 0.336 nan 8.370 nan 0.000 0.503 174 G N -1.016 107.798 108.800 0.023 0.000 2.255 174 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.196 174 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.196 174 G C 0.494 175.406 174.900 0.020 0.000 0.998 174 G CA 0.226 45.338 45.100 0.021 0.000 0.656 174 G HN 0.467 nan 8.290 nan 0.000 0.490 175 S N -1.107 114.607 115.700 0.023 0.000 2.634 175 S HA 0.611 5.081 4.470 -0.000 0.000 0.254 175 S C 0.152 174.769 174.600 0.029 0.000 1.299 175 S CA 0.485 58.700 58.200 0.024 0.000 0.974 175 S CB 1.417 64.633 63.200 0.028 0.000 1.001 175 S HN 0.861 nan 8.310 nan 0.000 0.584 176 V N 1.583 121.516 119.914 0.031 0.000 2.668 176 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 176 V C -0.564 175.563 176.094 0.055 0.000 1.071 176 V CA -0.621 61.699 62.300 0.034 0.000 0.894 176 V CB 1.712 33.541 31.823 0.009 0.000 1.008 176 V HN 0.831 nan 8.190 nan 0.000 0.425 177 Q N 4.636 124.497 119.800 0.101 0.000 2.256 177 Q HA 0.594 4.934 4.340 -0.000 0.000 0.257 177 Q C -1.522 174.564 176.000 0.144 0.000 0.936 177 Q CA -0.517 55.368 55.803 0.136 0.000 0.903 177 Q CB 1.621 30.474 28.738 0.191 0.000 1.263 177 Q HN 0.562 nan 8.270 nan 0.000 0.440 178 L N 2.576 123.857 121.223 0.096 0.000 2.343 178 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 178 L C -0.637 176.253 176.870 0.034 0.000 1.056 178 L CA -0.373 54.490 54.840 0.038 0.000 0.804 178 L CB 1.399 43.459 42.059 0.003 0.000 1.203 178 L HN 0.900 nan 8.230 nan 0.000 0.440 179 A N 2.250 125.042 122.820 -0.047 0.000 2.409 179 A HA 0.341 4.661 4.320 -0.000 0.000 0.300 179 A C -0.609 176.936 177.584 -0.065 0.000 1.273 179 A CA -0.610 51.286 52.037 -0.235 0.000 0.774 179 A CB 0.265 19.083 19.000 -0.304 0.000 1.144 179 A HN 0.615 nan 8.150 nan 0.000 0.472 180 D N 1.859 122.212 120.400 -0.079 0.000 2.336 180 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 180 D C -0.397 175.900 176.300 -0.005 0.000 1.213 180 D CA 0.465 54.480 54.000 0.026 0.000 0.870 180 D CB 0.171 41.033 40.800 0.104 0.000 1.076 180 D HN 0.553 nan 8.370 nan 0.000 0.483 181 H N 2.683 121.524 119.070 -0.382 0.000 2.473 181 H HA 0.354 4.910 4.556 -0.000 0.000 0.327 181 H C -0.703 174.402 175.328 -0.373 0.000 1.105 181 H CA -0.113 55.662 56.048 -0.455 0.000 1.280 181 H CB 0.609 29.668 29.762 -1.173 0.000 1.450 181 H HN 0.355 nan 8.280 nan 0.000 0.492 182 Y N 1.170 121.417 120.300 -0.089 0.000 2.376 182 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 182 Y C -0.001 175.912 175.900 0.021 0.000 0.965 182 Y CA -0.660 57.438 58.100 -0.003 0.000 1.078 182 Y CB 1.908 40.398 38.460 0.049 0.000 1.193 182 Y HN 0.570 nan 8.280 nan 0.000 0.452 183 Q N 1.903 121.819 119.800 0.193 0.000 2.456 183 Q HA 0.823 5.163 4.340 -0.000 0.000 0.284 183 Q C -1.854 174.231 176.000 0.142 0.000 1.061 183 Q CA -0.695 55.218 55.803 0.184 0.000 0.799 183 Q CB 2.376 31.261 28.738 0.245 0.000 1.445 183 Q HN 0.752 nan 8.270 nan 0.000 0.411 184 Q N 1.485 121.357 119.800 0.120 0.000 2.340 184 Q HA 0.638 4.978 4.340 -0.000 0.000 0.276 184 Q C -1.925 174.104 176.000 0.049 0.000 1.048 184 Q CA -0.757 55.078 55.803 0.054 0.000 0.832 184 Q CB 2.040 30.809 28.738 0.051 0.000 1.373 184 Q HN 0.786 nan 8.270 nan 0.000 0.409 185 N N 0.493 119.150 118.700 -0.071 0.000 2.249 185 N HA 0.795 5.535 4.740 -0.000 0.000 0.296 185 N C -1.032 174.425 175.510 -0.088 0.000 1.051 185 N CA -0.074 52.955 53.050 -0.036 0.000 0.815 185 N CB 2.475 40.846 38.487 -0.193 0.000 1.487 185 N HN 0.882 nan 8.380 nan 0.000 0.475 186 T N -1.858 112.797 114.554 0.169 0.000 2.909 186 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 186 T C -3.103 171.838 174.700 0.402 0.000 1.073 186 T CA -2.177 60.051 62.100 0.213 0.000 0.999 186 T CB 2.170 71.114 68.868 0.126 0.000 1.098 186 T HN 0.095 nan 8.240 nan 0.000 0.477 187 P HA 0.350 nan 4.420 nan 0.000 0.271 187 P C 0.564 177.983 177.300 0.198 0.000 1.218 187 P CA -0.501 62.776 63.100 0.294 0.000 0.780 187 P CB 0.848 32.658 31.700 0.184 0.000 0.901 188 I N 0.538 121.206 120.570 0.163 0.000 2.400 188 I HA 0.017 4.187 4.170 -0.000 0.000 0.248 188 I C 1.647 177.812 176.117 0.081 0.000 1.109 188 I CA 0.844 62.212 61.300 0.114 0.000 1.425 188 I CB -0.563 37.492 38.000 0.093 0.000 1.094 188 I HN 0.433 nan 8.210 nan 0.000 0.425 189 G N -0.138 108.704 108.800 0.070 0.000 2.651 189 G HA2 0.220 4.180 3.960 -0.000 0.000 0.260 189 G HA3 0.220 4.180 3.960 -0.000 0.000 0.260 189 G C 0.550 175.477 174.900 0.045 0.000 1.216 189 G CA 0.473 45.602 45.100 0.047 0.000 0.913 189 G HN 0.345 nan 8.290 nan 0.000 0.535 190 D N -0.691 119.728 120.400 0.031 0.000 2.305 190 D HA 0.295 4.935 4.640 -0.000 0.000 0.206 190 D C 1.556 177.869 176.300 0.021 0.000 0.974 190 D CA 0.830 54.847 54.000 0.028 0.000 0.871 190 D CB -0.430 40.383 40.800 0.021 0.000 0.947 190 D HN 0.802 nan 8.370 nan 0.000 0.516 191 G N 0.850 109.658 108.800 0.013 0.000 2.785 191 G HA2 0.386 4.346 3.960 -0.000 0.000 0.256 191 G HA3 0.386 4.346 3.960 -0.000 0.000 0.256 191 G C -2.078 172.824 174.900 0.003 0.000 1.248 191 G CA -0.152 44.950 45.100 0.003 0.000 0.914 191 G HN 0.324 nan 8.290 nan 0.000 0.580 192 P HA 0.373 nan 4.420 nan 0.000 0.285 192 P C -0.300 176.980 177.300 -0.033 0.000 1.259 192 P CA -0.251 62.842 63.100 -0.012 0.000 0.794 192 P CB 1.413 33.102 31.700 -0.018 0.000 0.940 193 V N 0.797 120.696 119.914 -0.024 0.000 3.040 193 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 193 V C -0.570 175.506 176.094 -0.030 0.000 1.115 193 V CA -1.330 60.932 62.300 -0.064 0.000 0.998 193 V CB 1.916 33.707 31.823 -0.053 0.000 1.042 193 V HN 0.126 nan 8.190 nan 0.000 0.433 194 L N 3.058 124.237 121.223 -0.072 0.000 2.367 194 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 194 L C -0.099 176.799 176.870 0.046 0.000 1.129 194 L CA -0.014 54.792 54.840 -0.057 0.000 0.839 194 L CB 0.580 42.560 42.059 -0.131 0.000 1.133 194 L HN 0.591 nan 8.230 nan 0.000 0.453 195 L N 6.485 127.714 121.223 0.011 0.000 2.276 195 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 195 L C -2.006 174.868 176.870 0.006 0.000 1.024 195 L CA -1.757 53.100 54.840 0.029 0.000 0.826 195 L CB 1.348 43.417 42.059 0.017 0.000 1.211 195 L HN 0.460 nan 8.230 nan 0.000 0.422 196 P HA 0.245 nan 4.420 nan 0.000 0.276 196 P C -0.910 176.571 177.300 0.302 0.000 1.252 196 P CA -0.497 62.737 63.100 0.222 0.000 0.802 196 P CB 1.229 33.159 31.700 0.383 0.000 1.035 197 D N 0.293 121.022 120.400 0.548 0.000 2.383 197 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 197 D C 0.193 176.687 176.300 0.323 0.000 1.170 197 D CA -0.003 54.190 54.000 0.321 0.000 0.977 197 D CB 0.094 41.047 40.800 0.255 0.000 1.120 197 D HN 0.246 nan 8.370 nan 0.000 0.481 198 N N 1.332 120.160 118.700 0.214 0.000 2.458 198 N HA 0.087 4.826 4.740 -0.000 0.000 0.258 198 N C 0.231 175.907 175.510 0.276 0.000 1.219 198 N CA 0.437 53.610 53.050 0.206 0.000 0.902 198 N CB 0.280 38.847 38.487 0.133 0.000 1.076 198 N HN 0.467 nan 8.380 nan 0.000 0.455 199 H N -0.750 118.393 119.070 0.121 0.000 3.150 199 H HA 0.431 4.986 4.556 -0.000 0.000 0.270 199 H C -1.285 174.153 175.328 0.183 0.000 1.573 199 H CA -0.781 55.321 56.048 0.089 0.000 1.195 199 H CB 0.795 30.499 29.762 -0.095 0.000 1.874 199 H HN 0.530 nan 8.280 nan 0.000 0.691 200 Y N -0.633 119.581 120.300 -0.144 0.000 2.656 200 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 200 Y C -2.074 173.689 175.900 -0.228 0.000 1.179 200 Y CA -1.423 56.499 58.100 -0.296 0.000 1.050 200 Y CB 1.203 39.423 38.460 -0.400 0.000 1.308 200 Y HN 0.526 nan 8.280 nan 0.000 0.456 201 L N 2.795 123.905 121.223 -0.189 0.000 2.296 201 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 201 L C 0.092 176.863 176.870 -0.166 0.000 1.023 201 L CA -0.997 53.700 54.840 -0.239 0.000 0.812 201 L CB 1.898 43.814 42.059 -0.240 0.000 1.223 201 L HN 0.793 nan 8.230 nan 0.000 0.421 202 S N 2.188 117.814 115.700 -0.123 0.000 2.400 202 S HA 0.326 4.796 4.470 -0.000 0.000 0.295 202 S C 0.083 174.607 174.600 -0.128 0.000 1.113 202 S CA -0.588 57.576 58.200 -0.061 0.000 1.064 202 S CB 0.130 63.349 63.200 0.032 0.000 0.990 202 S HN 0.671 nan 8.310 nan 0.000 0.502 203 T N 2.651 117.086 114.554 -0.198 0.000 2.771 203 T HA 0.534 4.884 4.350 -0.000 0.000 0.281 203 T C -0.371 174.320 174.700 -0.015 0.000 0.982 203 T CA -0.838 61.171 62.100 -0.152 0.000 0.978 203 T CB 0.681 69.386 68.868 -0.270 0.000 0.930 203 T HN 0.612 nan 8.240 nan 0.000 0.447 204 C N 4.965 124.268 119.300 0.005 0.000 2.322 204 C HA 0.867 5.327 4.460 -0.000 0.000 0.324 204 C C -0.105 174.907 174.990 0.036 0.000 1.249 204 C CA -0.126 58.920 59.018 0.046 0.000 1.453 204 C CB -0.249 27.508 27.740 0.028 0.000 2.145 204 C HN 1.207 nan 8.230 nan 0.000 0.466 205 S N 4.806 120.546 115.700 0.068 0.000 2.549 205 S HA 0.947 5.417 4.470 -0.000 0.000 0.280 205 S C -0.770 173.855 174.600 0.042 0.000 1.109 205 S CA -0.040 58.162 58.200 0.004 0.000 0.905 205 S CB 1.817 64.944 63.200 -0.121 0.000 1.081 205 S HN 2.013 nan 8.310 nan 0.000 0.477 206 A N 2.095 124.915 122.820 0.001 0.000 2.587 206 A HA 0.832 5.151 4.320 -0.000 0.000 0.293 206 A C -1.515 176.060 177.584 -0.014 0.000 1.087 206 A CA -0.920 51.136 52.037 0.033 0.000 0.692 206 A CB 1.190 20.215 19.000 0.043 0.000 1.291 206 A HN 0.924 nan 8.150 nan 0.000 0.407 207 L N 0.763 121.974 121.223 -0.021 0.000 2.342 207 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 207 L C 0.270 177.174 176.870 0.057 0.000 1.008 207 L CA -0.574 54.211 54.840 -0.092 0.000 0.818 207 L CB 1.987 43.766 42.059 -0.467 0.000 1.296 207 L HN 0.759 nan 8.230 nan 0.000 0.427 208 S N 0.964 116.744 115.700 0.133 0.000 2.705 208 S HA 0.663 5.133 4.470 -0.000 0.000 0.280 208 S C -1.372 173.353 174.600 0.209 0.000 1.174 208 S CA -0.758 57.560 58.200 0.197 0.000 0.823 208 S CB 2.054 65.313 63.200 0.098 0.000 1.162 208 S HN 0.444 nan 8.310 nan 0.000 0.487 209 K N 1.499 121.977 120.400 0.130 0.000 2.306 209 K HA 0.440 4.760 4.320 -0.000 0.000 0.236 209 K C -1.429 175.305 176.600 0.224 0.000 1.013 209 K CA -0.681 55.679 56.287 0.121 0.000 0.857 209 K CB 1.231 33.735 32.500 0.008 0.000 1.214 209 K HN 0.741 nan 8.250 nan 0.000 0.449 210 D N 2.336 122.993 120.400 0.428 0.000 2.392 210 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 210 D C -1.613 174.697 176.300 0.016 0.000 1.074 210 D CA -2.204 51.841 54.000 0.074 0.000 0.838 210 D CB 1.347 42.074 40.800 -0.121 0.000 1.067 210 D HN 0.025 nan 8.370 nan 0.000 0.511 211 P HA -0.166 nan 4.420 nan 0.000 0.218 211 P C 0.373 177.657 177.300 -0.026 0.000 1.147 211 P CA 1.065 64.166 63.100 0.001 0.000 0.827 211 P CB 0.319 32.016 31.700 -0.004 0.000 0.778 212 N N -0.568 118.095 118.700 -0.062 0.000 2.235 212 N HA 0.038 4.778 4.740 -0.000 0.000 0.209 212 N C 0.130 175.566 175.510 -0.124 0.000 1.122 212 N CA 0.026 53.031 53.050 -0.075 0.000 0.845 212 N CB 0.363 38.811 38.487 -0.064 0.000 1.004 212 N HN 0.265 nan 8.380 nan 0.000 0.499 213 E N 1.280 121.353 120.200 -0.212 0.000 2.146 213 E HA 0.353 4.703 4.350 -0.000 0.000 0.282 213 E C 0.803 177.302 176.600 -0.168 0.000 0.989 213 E CA -0.252 55.947 56.400 -0.335 0.000 0.799 213 E CB 0.969 30.154 29.700 -0.858 0.000 1.088 213 E HN 0.119 nan 8.360 nan 0.000 0.397 214 K N 4.729 125.077 120.400 -0.086 0.000 2.186 214 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 214 K C 0.813 177.443 176.600 0.050 0.000 1.052 214 K CA 1.048 57.331 56.287 -0.007 0.000 0.965 214 K CB -0.521 31.974 32.500 -0.009 0.000 0.746 214 K HN 0.592 nan 8.250 nan 0.000 0.457 215 R N 1.206 121.736 120.500 0.050 0.000 2.637 215 R HA 0.236 4.576 4.340 -0.000 0.000 0.269 215 R C -0.626 175.838 176.300 0.274 0.000 1.089 215 R CA -0.766 55.413 56.100 0.132 0.000 1.177 215 R CB 0.172 30.540 30.300 0.113 0.000 1.091 215 R HN 0.263 nan 8.270 nan 0.000 0.540 216 D N 1.767 122.336 120.400 0.281 0.000 2.450 216 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 216 D C -0.367 176.240 176.300 0.511 0.000 1.162 216 D CA 0.762 54.992 54.000 0.383 0.000 0.879 216 D CB 0.368 41.395 40.800 0.377 0.000 1.163 216 D HN 0.599 nan 8.370 nan 0.000 0.472 217 H N 1.575 120.722 119.070 0.129 0.000 2.948 217 H HA 0.554 5.110 4.556 -0.000 0.000 0.315 217 H C -1.550 173.311 175.328 -0.779 0.000 1.360 217 H CA -1.136 54.776 56.048 -0.226 0.000 1.125 217 H CB 0.934 30.636 29.762 -0.101 0.000 1.844 217 H HN 0.451 nan 8.280 nan 0.000 0.529 218 M N 1.834 120.960 119.600 -0.789 0.000 2.413 218 M HA 0.443 4.922 4.480 -0.000 0.000 0.287 218 M C -2.170 174.098 176.300 -0.053 0.000 1.186 218 M CA -0.761 54.207 55.300 -0.554 0.000 0.927 218 M CB 2.398 34.535 32.600 -0.773 0.000 1.715 218 M HN 0.388 nan 8.290 nan 0.000 0.478 219 V N 4.731 124.670 119.914 0.042 0.000 2.398 219 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 219 V C -0.962 175.166 176.094 0.055 0.000 1.026 219 V CA -0.727 61.602 62.300 0.047 0.000 0.868 219 V CB 1.527 33.377 31.823 0.044 0.000 0.982 219 V HN 0.736 nan 8.190 nan 0.000 0.443 220 L N 7.036 128.307 121.223 0.080 0.000 2.313 220 L HA 0.762 5.102 4.340 -0.000 0.000 0.283 220 L C -1.033 175.845 176.870 0.014 0.000 1.013 220 L CA -0.046 54.842 54.840 0.079 0.000 0.816 220 L CB 1.426 43.643 42.059 0.264 0.000 1.236 220 L HN 0.538 nan 8.230 nan 0.000 0.419 221 L N 5.076 126.293 121.223 -0.011 0.000 2.386 221 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 221 L C -0.591 176.266 176.870 -0.022 0.000 0.993 221 L CA -0.245 54.582 54.840 -0.022 0.000 0.819 221 L CB 2.075 44.124 42.059 -0.017 0.000 1.294 221 L HN 0.653 nan 8.230 nan 0.000 0.414 222 E N 1.846 122.033 120.200 -0.022 0.000 2.449 222 E HA 0.751 5.101 4.350 -0.000 0.000 0.278 222 E C -1.333 175.266 176.600 -0.003 0.000 0.992 222 E CA -1.301 55.090 56.400 -0.015 0.000 0.807 222 E CB 2.845 32.532 29.700 -0.022 0.000 1.350 222 E HN 0.313 nan 8.360 nan 0.000 0.462 223 R N 0.784 121.285 120.500 0.002 0.000 2.518 223 R HA 0.434 4.774 4.340 -0.000 0.000 0.296 223 R C -2.166 174.129 176.300 -0.008 0.000 1.080 223 R CA -0.357 55.750 56.100 0.012 0.000 0.922 223 R CB 1.534 31.845 30.300 0.018 0.000 1.184 223 R HN 0.356 nan 8.270 nan 0.000 0.445 224 V N 3.150 123.057 119.914 -0.012 0.000 2.588 224 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 224 V C -0.597 175.450 176.094 -0.078 0.000 1.042 224 V CA -0.648 61.616 62.300 -0.060 0.000 0.877 224 V CB 1.967 33.744 31.823 -0.078 0.000 0.996 224 V HN 0.833 nan 8.190 nan 0.000 0.425 225 T N 2.761 117.240 114.554 -0.124 0.000 2.921 225 T HA 0.755 5.105 4.350 -0.000 0.000 0.297 225 T C -0.220 174.300 174.700 -0.300 0.000 1.013 225 T CA -0.014 61.982 62.100 -0.174 0.000 0.990 225 T CB 1.528 70.331 68.868 -0.107 0.000 1.023 225 T HN 1.203 nan 8.240 nan 0.000 0.447 226 A N 3.069 125.599 122.820 -0.484 0.000 2.462 226 A HA 0.789 5.109 4.320 -0.000 0.000 0.243 226 A C 0.674 177.935 177.584 -0.538 0.000 1.076 226 A CA 0.159 51.791 52.037 -0.675 0.000 0.773 226 A CB -0.380 17.807 19.000 -1.354 0.000 1.010 226 A HN 1.749 nan 8.150 nan 0.000 0.493 227 A N 0.422 122.835 122.820 -0.678 0.000 2.557 227 A HA 0.804 5.124 4.320 -0.000 0.000 0.292 227 A C 0.652 177.772 177.584 -0.774 0.000 1.139 227 A CA -0.012 51.634 52.037 -0.652 0.000 0.665 227 A CB 0.087 18.681 19.000 -0.675 0.000 1.285 227 A HN 2.648 nan 8.150 nan 0.000 0.433 228 G N -1.236 107.356 108.800 -0.347 0.000 2.141 228 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.231 228 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.231 228 G C 0.038 174.956 174.900 0.031 0.000 0.984 228 G CA 0.476 45.585 45.100 0.016 0.000 0.660 228 G HN 0.907 nan 8.290 nan 0.000 0.525 229 I N 0.000 120.550 120.570 -0.034 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 229 I CB 0.000 37.830 38.000 -0.283 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494