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 1h2r_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.008 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 M N 0.797 120.380 119.600 -0.028 0.000 2.724 2 M HA 0.849 5.329 4.480 -0.000 0.000 0.310 2 M C 0.191 176.384 176.300 -0.178 0.000 1.217 2 M CA 0.246 55.498 55.300 -0.081 0.000 0.894 2 M CB 1.797 34.368 32.600 -0.048 0.000 1.719 2 M HN 0.421 nan 8.290 nan 0.000 0.479 3 G N 1.959 110.544 108.800 -0.359 0.000 2.474 3 G HA2 0.453 4.413 3.960 -0.000 0.000 0.234 3 G HA3 0.453 4.413 3.960 -0.000 0.000 0.234 3 G C -3.196 171.316 174.900 -0.646 0.000 1.204 3 G CA -0.393 44.412 45.100 -0.492 0.000 0.939 3 G HN 0.428 nan 8.290 nan 0.000 0.491 4 P HA 0.078 nan 4.420 nan 0.000 0.331 4 P C 1.012 178.298 177.300 -0.023 0.000 1.426 4 P CA 0.715 63.800 63.100 -0.026 0.000 0.880 4 P CB 0.220 31.954 31.700 0.056 0.000 2.175 5 R N -0.525 119.982 120.500 0.012 0.000 3.326 5 R HA -0.269 4.071 4.340 -0.000 0.000 0.498 5 R C 0.646 176.952 176.300 0.010 0.000 0.551 5 R CA 1.586 57.692 56.100 0.009 0.000 0.262 5 R CB -2.584 27.717 30.300 0.002 0.000 0.586 5 R HN 0.347 nan 8.270 nan 0.000 0.234 6 R N 3.416 123.918 120.500 0.003 0.000 2.442 6 R HA 0.273 4.613 4.340 -0.000 0.000 0.291 6 R C -2.112 174.205 176.300 0.029 0.000 1.069 6 R CA -1.515 54.594 56.100 0.014 0.000 1.022 6 R CB 0.323 30.630 30.300 0.012 0.000 0.976 6 R HN 0.336 nan 8.270 nan 0.000 0.443 7 P HA -0.058 nan 4.420 nan 0.000 0.264 7 P C -0.606 176.753 177.300 0.099 0.000 1.193 7 P CA 0.168 63.317 63.100 0.081 0.000 0.763 7 P CB 0.933 32.686 31.700 0.089 0.000 0.810 8 S N 2.713 118.490 115.700 0.129 0.000 2.499 8 S HA 0.337 4.807 4.470 -0.000 0.000 0.275 8 S C -0.419 174.305 174.600 0.206 0.000 1.257 8 S CA -0.474 57.818 58.200 0.154 0.000 1.050 8 S CB -0.149 63.156 63.200 0.175 0.000 0.937 8 S HN 0.142 nan 8.310 nan 0.000 0.490 9 V N 6.088 126.112 119.914 0.183 0.000 2.487 9 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 9 V C -0.461 175.762 176.094 0.215 0.000 1.028 9 V CA -0.754 61.672 62.300 0.210 0.000 0.860 9 V CB 1.796 33.728 31.823 0.182 0.000 0.991 9 V HN 0.707 nan 8.190 nan 0.000 0.427 10 V N 5.320 125.371 119.914 0.229 0.000 2.357 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.284 10 V C -0.934 175.292 176.094 0.220 0.000 1.018 10 V CA -0.631 61.769 62.300 0.167 0.000 0.841 10 V CB 1.414 33.177 31.823 -0.100 0.000 0.991 10 V HN 0.802 nan 8.190 nan 0.000 0.437 11 Y N 5.949 126.336 120.300 0.145 0.000 2.331 11 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 11 Y C -0.403 175.519 175.900 0.037 0.000 0.976 11 Y CA -0.616 57.496 58.100 0.020 0.000 1.137 11 Y CB 1.190 39.605 38.460 -0.075 0.000 1.172 11 Y HN 0.498 nan 8.280 nan 0.000 0.478 12 L N 5.839 127.079 121.223 0.029 0.000 2.334 12 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 12 L C -0.722 176.137 176.870 -0.019 0.000 1.014 12 L CA -0.869 54.041 54.840 0.116 0.000 0.815 12 L CB 1.548 43.639 42.059 0.053 0.000 1.268 12 L HN 0.588 nan 8.230 nan 0.000 0.428 13 H N 2.516 121.672 119.070 0.144 0.000 2.646 13 H HA 0.360 4.916 4.556 -0.000 0.000 0.328 13 H C -0.639 174.745 175.328 0.094 0.000 0.998 13 H CA -0.629 55.494 56.048 0.125 0.000 1.225 13 H CB 1.706 31.537 29.762 0.116 0.000 1.457 13 H HN 0.631 nan 8.280 nan 0.000 0.505 14 N N 1.329 120.124 118.700 0.159 0.000 2.129 14 N HA 0.190 4.930 4.740 -0.000 0.000 0.245 14 N C 0.286 175.864 175.510 0.114 0.000 1.262 14 N CA -0.421 52.699 53.050 0.117 0.000 0.910 14 N CB -0.065 38.467 38.487 0.075 0.000 1.215 14 N HN 0.535 nan 8.380 nan 0.000 0.366 15 A N 1.057 123.928 122.820 0.085 0.000 2.527 15 A HA 0.419 4.738 4.320 -0.000 0.000 0.313 15 A C -0.511 177.119 177.584 0.076 0.000 1.410 15 A CA -0.045 52.035 52.037 0.072 0.000 1.060 15 A CB -0.707 18.322 19.000 0.049 0.000 1.137 15 A HN 0.566 nan 8.150 nan 0.000 0.542 16 E N 0.208 120.466 120.200 0.097 0.000 2.458 16 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 16 E C 0.124 176.788 176.600 0.107 0.000 1.004 16 E CA -0.196 56.272 56.400 0.114 0.000 0.823 16 E CB 0.415 30.216 29.700 0.168 0.000 1.396 16 E HN 0.569 nan 8.360 nan 0.000 0.463 17 C N -1.491 117.877 119.300 0.113 0.000 3.070 17 C HA 0.457 4.916 4.460 -0.000 0.000 0.280 17 C C 0.719 175.778 174.990 0.115 0.000 1.264 17 C CA 0.570 59.644 59.018 0.094 0.000 1.690 17 C CB -1.098 26.689 27.740 0.078 0.000 2.049 17 C HN 0.829 nan 8.230 nan 0.000 0.636 18 T N -0.056 114.600 114.554 0.170 0.000 5.979 18 T HA -0.172 4.178 4.350 -0.000 0.000 0.273 18 T C 1.224 176.034 174.700 0.183 0.000 2.195 18 T CA 1.397 63.620 62.100 0.205 0.000 3.693 18 T CB -2.045 66.909 68.868 0.144 0.000 0.944 18 T HN 0.888 nan 8.240 nan 0.000 1.117 19 G N -0.194 108.697 108.800 0.152 0.000 2.432 19 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 19 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 19 G C 1.709 176.714 174.900 0.176 0.000 1.135 19 G CA 1.365 46.546 45.100 0.135 0.000 0.767 19 G HN 0.699 nan 8.290 nan 0.000 0.550 20 C N 0.329 119.755 119.300 0.210 0.000 2.446 20 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 20 C C 3.360 178.622 174.990 0.454 0.000 1.275 20 C CA 1.135 60.335 59.018 0.304 0.000 1.727 20 C CB -0.764 27.116 27.740 0.234 0.000 2.010 20 C HN 0.409 nan 8.230 nan 0.000 0.486 21 S N 0.390 116.318 115.700 0.379 0.000 2.356 21 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 21 S C 1.877 176.600 174.600 0.205 0.000 1.032 21 S CA 1.240 59.621 58.200 0.303 0.000 1.005 21 S CB -0.312 63.082 63.200 0.323 0.000 0.867 21 S HN 0.614 nan 8.310 nan 0.000 0.449 22 E N 1.305 121.614 120.200 0.181 0.000 2.118 22 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 22 E C 2.445 179.134 176.600 0.148 0.000 0.992 22 E CA 1.334 57.812 56.400 0.130 0.000 0.804 22 E CB -0.463 29.302 29.700 0.108 0.000 0.741 22 E HN 0.654 nan 8.360 nan 0.000 0.458 23 S N 1.059 116.881 115.700 0.204 0.000 2.399 23 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 23 S C 2.335 177.062 174.600 0.212 0.000 1.022 23 S CA 1.532 59.870 58.200 0.229 0.000 0.983 23 S CB -0.845 62.533 63.200 0.298 0.000 0.803 23 S HN 0.213 nan 8.310 nan 0.000 0.480 24 V N -0.524 119.510 119.914 0.201 0.000 2.515 24 V HA 0.051 4.171 4.120 -0.000 0.000 0.250 24 V C 2.202 178.341 176.094 0.075 0.000 1.058 24 V CA 1.115 63.480 62.300 0.109 0.000 1.064 24 V CB -1.084 30.774 31.823 0.059 0.000 0.675 24 V HN 0.366 nan 8.190 nan 0.000 0.461 25 L N 0.506 121.772 121.223 0.072 0.000 2.353 25 L HA 0.067 4.406 4.340 -0.000 0.000 0.220 25 L C 2.525 179.452 176.870 0.096 0.000 1.133 25 L CA 1.431 56.306 54.840 0.058 0.000 0.798 25 L CB -1.045 41.038 42.059 0.041 0.000 0.922 25 L HN 0.347 nan 8.230 nan 0.000 0.445 26 R N -0.174 120.393 120.500 0.113 0.000 2.310 26 R HA 0.279 4.619 4.340 -0.000 0.000 0.202 26 R C 0.757 177.130 176.300 0.122 0.000 0.933 26 R CA 0.349 56.526 56.100 0.128 0.000 1.054 26 R CB -0.958 29.421 30.300 0.133 0.000 0.985 26 R HN 0.224 nan 8.270 nan 0.000 0.489 27 A N 1.813 124.689 122.820 0.094 0.000 2.603 27 A HA 0.016 4.336 4.320 -0.000 0.000 0.235 27 A C -0.360 177.198 177.584 -0.043 0.000 1.035 27 A CA 0.464 52.528 52.037 0.045 0.000 0.755 27 A CB -0.287 18.726 19.000 0.022 0.000 0.954 27 A HN 0.340 nan 8.150 nan 0.000 0.511 28 F N 2.180 121.944 119.950 -0.310 0.000 2.536 28 F HA 0.402 4.929 4.527 -0.000 0.000 0.322 28 F C 0.144 175.644 175.800 -0.499 0.000 1.144 28 F CA -0.402 57.205 58.000 -0.655 0.000 0.924 28 F CB 1.192 39.970 39.000 -0.369 0.000 1.181 28 F HN 0.841 nan 8.300 nan 0.000 0.438 29 E N 5.176 124.654 120.200 -1.203 0.000 2.452 29 E HA -0.169 4.181 4.350 -0.000 0.000 0.155 29 E C -2.345 174.100 176.600 -0.257 0.000 1.746 29 E CA 0.107 56.130 56.400 -0.628 0.000 0.636 29 E CB -1.168 28.094 29.700 -0.730 0.000 1.069 29 E HN 0.422 nan 8.360 nan 0.000 0.335 30 P HA 0.165 nan 4.420 nan 0.000 0.275 30 P C -0.405 176.801 177.300 -0.157 0.000 1.228 30 P CA -0.045 62.980 63.100 -0.123 0.000 0.786 30 P CB 0.517 32.190 31.700 -0.045 0.000 0.927 31 Y N 0.669 120.919 120.300 -0.083 0.000 2.334 31 Y HA 0.080 4.629 4.550 -0.000 0.000 0.325 31 Y C 2.052 177.940 175.900 -0.020 0.000 1.308 31 Y CA -0.332 57.746 58.100 -0.037 0.000 1.389 31 Y CB 0.338 38.770 38.460 -0.046 0.000 1.328 31 Y HN 0.217 nan 8.280 nan 0.000 0.532 32 I N 1.480 122.154 120.570 0.174 0.000 2.264 32 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 32 I C 2.019 178.169 176.117 0.054 0.000 1.111 32 I CA 1.768 63.116 61.300 0.080 0.000 1.382 32 I CB -0.581 37.453 38.000 0.057 0.000 1.060 32 I HN 0.819 nan 8.210 nan 0.000 0.418 33 D N -1.248 119.191 120.400 0.065 0.000 2.117 33 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 33 D C 1.883 178.196 176.300 0.021 0.000 0.987 33 D CA 2.038 56.051 54.000 0.022 0.000 0.829 33 D CB -1.176 39.622 40.800 -0.004 0.000 0.961 33 D HN 0.292 nan 8.370 nan 0.000 0.460 34 T N 0.771 115.350 114.554 0.042 0.000 2.746 34 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 34 T C 1.885 176.598 174.700 0.021 0.000 1.039 34 T CA 0.560 62.677 62.100 0.029 0.000 1.142 34 T CB -0.240 68.655 68.868 0.044 0.000 0.866 34 T HN 0.003 nan 8.240 nan 0.000 0.444 35 L N 1.040 122.278 121.223 0.026 0.000 1.989 35 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 35 L C 2.205 179.084 176.870 0.016 0.000 1.071 35 L CA 1.550 56.401 54.840 0.018 0.000 0.749 35 L CB -0.932 41.137 42.059 0.017 0.000 0.890 35 L HN 0.238 nan 8.230 nan 0.000 0.431 36 I N -1.555 119.021 120.570 0.010 0.000 2.439 36 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 36 I C 2.219 178.338 176.117 0.004 0.000 1.139 36 I CA 0.850 62.153 61.300 0.004 0.000 1.438 36 I CB -0.975 37.017 38.000 -0.013 0.000 1.085 36 I HN 0.171 nan 8.210 nan 0.000 0.427 37 L N 0.042 121.266 121.223 0.003 0.000 2.168 37 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 37 L C 1.876 178.747 176.870 0.002 0.000 1.078 37 L CA 1.648 56.487 54.840 -0.000 0.000 0.780 37 L CB -0.659 41.397 42.059 -0.004 0.000 0.939 37 L HN 0.177 nan 8.230 nan 0.000 0.451 38 D N -2.484 117.919 120.400 0.005 0.000 2.597 38 D HA 0.039 4.679 4.640 -0.000 0.000 0.261 38 D C 1.925 178.229 176.300 0.007 0.000 1.023 38 D CA 0.978 54.980 54.000 0.004 0.000 0.927 38 D CB 0.149 40.950 40.800 0.002 0.000 1.168 38 D HN 0.122 nan 8.370 nan 0.000 0.491 39 T N 1.529 116.089 114.554 0.011 0.000 2.732 39 T HA 0.059 4.409 4.350 -0.000 0.000 0.261 39 T C 0.934 175.649 174.700 0.025 0.000 1.040 39 T CA 0.860 62.969 62.100 0.015 0.000 1.145 39 T CB 0.032 68.908 68.868 0.014 0.000 0.866 39 T HN 0.062 nan 8.240 nan 0.000 0.427 40 L N -2.110 119.131 121.223 0.030 0.000 2.322 40 L HA 0.821 5.161 4.340 -0.000 0.000 0.252 40 L C -0.497 176.398 176.870 0.041 0.000 1.055 40 L CA -1.167 53.699 54.840 0.044 0.000 0.849 40 L CB 1.626 43.722 42.059 0.062 0.000 1.446 40 L HN -0.241 nan 8.230 nan 0.000 0.416 41 S N 0.708 116.439 115.700 0.053 0.000 2.601 41 S HA 0.550 5.020 4.470 -0.000 0.000 0.312 41 S C -0.819 173.824 174.600 0.072 0.000 1.107 41 S CA -0.395 57.834 58.200 0.047 0.000 1.129 41 S CB 0.104 63.324 63.200 0.034 0.000 0.982 41 S HN 0.622 nan 8.310 nan 0.000 0.469 42 L N 5.500 126.764 121.223 0.068 0.000 2.454 42 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 42 L C 0.455 177.383 176.870 0.098 0.000 1.139 42 L CA 0.561 55.459 54.840 0.097 0.000 0.911 42 L CB 0.113 42.211 42.059 0.065 0.000 1.262 42 L HN 0.588 nan 8.230 nan 0.000 0.453 43 D N 3.625 124.100 120.400 0.124 0.000 2.348 43 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 43 D C -0.551 175.868 176.300 0.199 0.000 0.998 43 D CA 0.855 54.928 54.000 0.121 0.000 0.873 43 D CB 0.214 41.066 40.800 0.086 0.000 0.925 43 D HN 0.482 nan 8.370 nan 0.000 0.524 44 Y N 0.146 120.494 120.300 0.081 0.000 2.399 44 Y HA 0.324 4.873 4.550 -0.000 0.000 0.327 44 Y C -1.610 174.403 175.900 0.188 0.000 1.111 44 Y CA -0.797 57.357 58.100 0.091 0.000 1.047 44 Y CB 1.394 39.872 38.460 0.030 0.000 1.259 44 Y HN -0.119 nan 8.280 nan 0.000 0.434 45 H N 5.601 124.429 119.070 -0.405 0.000 3.394 45 H HA 0.177 4.732 4.556 -0.000 0.000 0.354 45 H C -0.199 174.926 175.328 -0.338 0.000 1.495 45 H CA -0.237 55.680 56.048 -0.218 0.000 1.652 45 H CB 1.020 30.694 29.762 -0.146 0.000 2.204 45 H HN 1.006 nan 8.280 nan 0.000 0.494 46 E N 1.411 121.423 120.200 -0.314 0.000 2.219 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 46 E C 1.121 177.631 176.600 -0.149 0.000 0.998 46 E CA 2.025 58.257 56.400 -0.280 0.000 0.818 46 E CB 0.467 29.999 29.700 -0.281 0.000 0.741 46 E HN 0.551 nan 8.360 nan 0.000 0.477 47 T N 0.720 115.284 114.554 0.017 0.000 2.896 47 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 47 T C 1.941 176.620 174.700 -0.035 0.000 1.050 47 T CA 1.212 63.318 62.100 0.009 0.000 1.140 47 T CB -0.032 68.910 68.868 0.124 0.000 0.877 47 T HN 0.360 nan 8.240 nan 0.000 0.457 48 I N -1.382 119.152 120.570 -0.060 0.000 4.240 48 I HA 0.415 4.584 4.170 -0.000 0.000 0.331 48 I C 0.530 176.591 176.117 -0.094 0.000 1.381 48 I CA -0.710 60.517 61.300 -0.121 0.000 1.136 48 I CB -0.136 37.734 38.000 -0.218 0.000 1.137 48 I HN 0.081 nan 8.210 nan 0.000 0.411 49 M N 0.977 120.527 119.600 -0.083 0.000 2.248 49 M HA 0.516 4.996 4.480 -0.000 0.000 0.337 49 M C 1.172 177.438 176.300 -0.056 0.000 1.121 49 M CA 0.653 55.908 55.300 -0.075 0.000 1.155 49 M CB 1.220 33.753 32.600 -0.112 0.000 1.514 49 M HN 0.078 nan 8.290 nan 0.000 0.452 50 A N 3.308 126.106 122.820 -0.037 0.000 1.897 50 A HA 0.290 4.610 4.320 -0.000 0.000 0.215 50 A C 1.334 178.908 177.584 -0.017 0.000 1.181 50 A CA 1.203 53.225 52.037 -0.025 0.000 0.620 50 A CB -0.798 18.192 19.000 -0.016 0.000 0.821 50 A HN 1.024 nan 8.150 nan 0.000 0.443 51 A N -0.741 122.074 122.820 -0.008 0.000 2.407 51 A HA 0.609 4.929 4.320 -0.000 0.000 0.248 51 A C 0.295 177.882 177.584 0.004 0.000 1.082 51 A CA 0.345 52.387 52.037 0.007 0.000 0.785 51 A CB 0.021 19.038 19.000 0.029 0.000 1.020 51 A HN 1.543 nan 8.150 nan 0.000 0.489 52 A N 0.449 123.278 122.820 0.015 0.000 2.532 52 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 52 A C 0.829 178.434 177.584 0.034 0.000 1.143 52 A CA 0.263 52.311 52.037 0.017 0.000 0.728 52 A CB 0.466 19.468 19.000 0.004 0.000 1.317 52 A HN 2.825 nan 8.150 nan 0.000 0.414 53 G N 0.564 109.389 108.800 0.040 0.000 2.611 53 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.301 53 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.301 53 G C 0.544 175.479 174.900 0.058 0.000 1.233 53 G CA 0.984 46.110 45.100 0.044 0.000 0.993 53 G HN 0.808 nan 8.290 nan 0.000 0.553 54 D N 0.768 121.195 120.400 0.045 0.000 2.182 54 D HA 0.005 4.645 4.640 -0.000 0.000 0.201 54 D C 2.777 179.107 176.300 0.050 0.000 0.986 54 D CA 2.111 56.139 54.000 0.046 0.000 0.847 54 D CB -0.708 40.112 40.800 0.033 0.000 0.942 54 D HN 0.769 nan 8.370 nan 0.000 0.467 55 A N 0.957 123.805 122.820 0.047 0.000 1.933 55 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 55 A C 2.319 179.950 177.584 0.077 0.000 1.175 55 A CA 1.997 54.063 52.037 0.049 0.000 0.628 55 A CB -0.491 18.531 19.000 0.037 0.000 0.814 55 A HN 0.244 nan 8.150 nan 0.000 0.444 56 A N -0.258 122.623 122.820 0.102 0.000 1.897 56 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 56 A C 1.920 179.648 177.584 0.240 0.000 1.181 56 A CA 1.458 53.611 52.037 0.193 0.000 0.620 56 A CB -0.470 18.638 19.000 0.180 0.000 0.821 56 A HN 0.603 nan 8.150 nan 0.000 0.443 57 E N -0.181 120.102 120.200 0.138 0.000 2.077 57 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 57 E C 2.303 178.910 176.600 0.011 0.000 0.989 57 E CA 0.941 57.377 56.400 0.060 0.000 0.800 57 E CB -0.268 29.467 29.700 0.059 0.000 0.746 57 E HN 0.615 nan 8.360 nan 0.000 0.452 58 A N 1.475 124.316 122.820 0.035 0.000 1.902 58 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 58 A C 2.388 179.980 177.584 0.014 0.000 1.181 58 A CA 1.618 53.665 52.037 0.017 0.000 0.623 58 A CB -0.543 18.473 19.000 0.026 0.000 0.818 58 A HN 0.291 nan 8.150 nan 0.000 0.443 59 A N -0.558 122.296 122.820 0.057 0.000 1.933 59 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 59 A C 2.124 179.724 177.584 0.026 0.000 1.175 59 A CA 1.711 53.795 52.037 0.079 0.000 0.628 59 A CB -0.568 18.528 19.000 0.160 0.000 0.814 59 A HN 0.651 nan 8.150 nan 0.000 0.444 60 L N 0.554 121.736 121.223 -0.070 0.000 2.005 60 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 60 L C 2.494 179.199 176.870 -0.274 0.000 1.072 60 L CA 2.773 57.379 54.840 -0.391 0.000 0.744 60 L CB -0.716 40.888 42.059 -0.759 0.000 0.895 60 L HN 0.632 nan 8.230 nan 0.000 0.433 61 E N -0.436 119.658 120.200 -0.176 0.000 2.058 61 E HA -0.356 3.994 4.350 -0.000 0.000 0.194 61 E C 2.053 178.595 176.600 -0.096 0.000 0.997 61 E CA 1.996 58.320 56.400 -0.128 0.000 0.801 61 E CB -0.490 29.165 29.700 -0.076 0.000 0.746 61 E HN 0.783 nan 8.360 nan 0.000 0.450 62 Q N 0.277 120.039 119.800 -0.064 0.000 2.061 62 Q HA -0.179 4.160 4.340 -0.000 0.000 0.204 62 Q C 2.189 178.162 176.000 -0.045 0.000 0.984 62 Q CA 1.978 57.762 55.803 -0.032 0.000 0.846 62 Q CB -0.223 28.511 28.738 -0.007 0.000 0.902 62 Q HN 0.401 nan 8.270 nan 0.000 0.421 63 A N 0.299 123.063 122.820 -0.094 0.000 1.873 63 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 63 A C 2.190 179.627 177.584 -0.244 0.000 1.186 63 A CA 1.716 53.673 52.037 -0.134 0.000 0.616 63 A CB -1.032 17.870 19.000 -0.164 0.000 0.823 63 A HN 0.473 nan 8.150 nan 0.000 0.442 64 V N -1.932 117.752 119.914 -0.384 0.000 2.626 64 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 64 V C 1.374 177.477 176.094 0.014 0.000 1.067 64 V CA 2.247 64.288 62.300 -0.430 0.000 1.081 64 V CB -0.939 30.653 31.823 -0.385 0.000 0.686 64 V HN 0.455 nan 8.190 nan 0.000 0.468 65 N N 0.681 119.382 118.700 0.001 0.000 2.336 65 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 65 N C 0.910 176.474 175.510 0.090 0.000 1.113 65 N CA 0.752 53.836 53.050 0.056 0.000 0.858 65 N CB 0.207 38.706 38.487 0.020 0.000 0.970 65 N HN 0.560 nan 8.380 nan 0.000 0.471 66 S N 2.308 118.079 115.700 0.118 0.000 2.552 66 S HA 0.057 4.527 4.470 -0.000 0.000 0.289 66 S C -1.077 173.624 174.600 0.169 0.000 1.304 66 S CA -0.983 57.316 58.200 0.165 0.000 1.063 66 S CB 0.833 64.153 63.200 0.199 0.000 0.848 66 S HN 0.143 nan 8.310 nan 0.000 0.499 67 P HA -0.070 nan 4.420 nan 0.000 0.230 67 P C 0.660 177.931 177.300 -0.049 0.000 1.158 67 P CA 1.018 64.121 63.100 0.004 0.000 0.769 67 P CB -0.069 31.587 31.700 -0.073 0.000 0.807 68 H N -0.290 118.819 119.070 0.065 0.000 2.535 68 H HA 0.176 4.732 4.556 -0.000 0.000 0.273 68 H C 1.245 176.621 175.328 0.081 0.000 0.983 68 H CA 0.944 57.030 56.048 0.064 0.000 1.238 68 H CB -0.020 29.781 29.762 0.065 0.000 1.412 68 H HN 0.197 nan 8.280 nan 0.000 0.562 69 G N 1.191 110.122 108.800 0.219 0.000 2.733 69 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 69 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 69 G C -0.656 174.399 174.900 0.259 0.000 1.373 69 G CA -0.169 45.034 45.100 0.172 0.000 0.838 69 G HN 0.422 nan 8.290 nan 0.000 0.588 70 F N -1.155 118.841 119.950 0.077 0.000 2.643 70 F HA 0.870 5.397 4.527 -0.000 0.000 0.314 70 F C -0.459 175.379 175.800 0.063 0.000 1.096 70 F CA -2.002 56.042 58.000 0.073 0.000 0.953 70 F CB 1.281 40.315 39.000 0.056 0.000 1.345 70 F HN 0.555 nan 8.300 nan 0.000 0.468 71 I N 2.369 123.053 120.570 0.191 0.000 2.377 71 I HA 0.661 4.830 4.170 -0.000 0.000 0.293 71 I C -0.276 175.974 176.117 0.222 0.000 0.987 71 I CA -1.092 60.242 61.300 0.057 0.000 1.185 71 I CB 1.773 39.824 38.000 0.086 0.000 1.341 71 I HN 0.927 nan 8.210 nan 0.000 0.455 72 A N 6.493 129.375 122.820 0.104 0.000 2.292 72 A HA 0.748 5.068 4.320 -0.000 0.000 0.319 72 A C -0.711 176.866 177.584 -0.012 0.000 1.206 72 A CA -0.453 51.680 52.037 0.160 0.000 0.835 72 A CB 1.090 20.207 19.000 0.195 0.000 1.164 72 A HN 0.455 nan 8.150 nan 0.000 0.505 73 V N 3.499 123.360 119.914 -0.088 0.000 2.444 73 V HA 0.433 4.552 4.120 -0.000 0.000 0.294 73 V C -0.495 175.322 176.094 -0.462 0.000 1.022 73 V CA -0.449 61.687 62.300 -0.274 0.000 0.850 73 V CB 1.510 33.127 31.823 -0.343 0.000 0.992 73 V HN 0.654 nan 8.190 nan 0.000 0.426 74 V N 4.399 124.113 119.914 -0.332 0.000 2.448 74 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 74 V C -0.166 175.783 176.094 -0.242 0.000 1.025 74 V CA -0.591 61.540 62.300 -0.282 0.000 0.859 74 V CB 1.829 33.576 31.823 -0.127 0.000 0.988 74 V HN 0.959 nan 8.190 nan 0.000 0.431 75 E N 3.353 123.405 120.200 -0.245 0.000 2.187 75 E HA 0.656 5.006 4.350 -0.000 0.000 0.268 75 E C -0.039 176.559 176.600 -0.003 0.000 0.896 75 E CA 0.176 56.528 56.400 -0.081 0.000 0.766 75 E CB 1.849 31.542 29.700 -0.012 0.000 1.142 75 E HN 1.171 nan 8.360 nan 0.000 0.408 76 G N 1.885 110.700 108.800 0.027 0.000 2.663 76 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 76 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 76 G C 0.006 174.927 174.900 0.035 0.000 1.246 76 G CA -0.621 44.510 45.100 0.051 0.000 0.795 76 G HN 0.767 nan 8.290 nan 0.000 0.627 77 G N -0.914 107.913 108.800 0.045 0.000 2.537 77 G HA2 0.636 4.596 3.960 -0.000 0.000 0.273 77 G HA3 0.636 4.596 3.960 -0.000 0.000 0.273 77 G C 0.200 175.127 174.900 0.046 0.000 1.189 77 G CA -0.806 44.319 45.100 0.042 0.000 0.881 77 G HN 0.961 nan 8.290 nan 0.000 0.535 78 I N 2.573 123.170 120.570 0.047 0.000 2.307 78 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 78 I C -1.918 174.233 176.117 0.058 0.000 1.021 78 I CA -2.015 59.319 61.300 0.055 0.000 1.224 78 I CB 2.126 40.159 38.000 0.056 0.000 1.376 78 I HN 0.233 nan 8.210 nan 0.000 0.470 79 P HA 0.136 nan 4.420 nan 0.000 0.282 79 P C 0.061 177.417 177.300 0.093 0.000 1.274 79 P CA -0.106 63.038 63.100 0.072 0.000 0.770 79 P CB 1.416 33.178 31.700 0.103 0.000 0.867 80 T N 1.268 115.867 114.554 0.076 0.000 3.023 80 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 80 T C 1.026 175.781 174.700 0.093 0.000 1.050 80 T CA 0.169 62.315 62.100 0.076 0.000 1.088 80 T CB 0.117 69.016 68.868 0.052 0.000 0.946 80 T HN 0.507 nan 8.240 nan 0.000 0.480 81 A N 1.124 124.010 122.820 0.111 0.000 2.520 81 A HA 0.525 4.845 4.320 -0.000 0.000 0.235 81 A C 1.267 178.981 177.584 0.217 0.000 1.065 81 A CA 0.246 52.371 52.037 0.147 0.000 0.764 81 A CB -0.658 18.414 19.000 0.120 0.000 1.002 81 A HN 1.222 nan 8.150 nan 0.000 0.502 82 A N 1.781 124.692 122.820 0.150 0.000 2.560 82 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 82 A C 0.735 178.343 177.584 0.041 0.000 1.484 82 A CA 1.463 53.552 52.037 0.086 0.000 0.749 82 A CB -2.378 16.665 19.000 0.071 0.000 1.072 82 A HN 2.167 nan 8.150 nan 0.000 0.426 83 N N -3.027 115.700 118.700 0.045 0.000 2.782 83 N HA -0.098 4.642 4.740 -0.000 0.000 0.251 83 N C 1.447 176.982 175.510 0.042 0.000 1.101 83 N CA 2.498 55.568 53.050 0.032 0.000 0.764 83 N CB -1.262 37.232 38.487 0.011 0.000 1.122 83 N HN 2.475 nan 8.380 nan 0.000 0.561 84 G N -1.219 107.625 108.800 0.073 0.000 2.143 84 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.249 84 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.249 84 G C 0.960 175.902 174.900 0.070 0.000 0.981 84 G CA 0.287 45.440 45.100 0.089 0.000 0.665 84 G HN 0.380 nan 8.290 nan 0.000 0.528 85 I N -0.062 120.511 120.570 0.005 0.000 2.423 85 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 85 I C 2.309 178.344 176.117 -0.136 0.000 1.151 85 I CA 1.289 62.519 61.300 -0.117 0.000 1.421 85 I CB -0.357 37.486 38.000 -0.263 0.000 1.079 85 I HN 0.422 nan 8.210 nan 0.000 0.431 86 Y N -0.025 120.282 120.300 0.013 0.000 2.639 86 Y HA 0.209 4.759 4.550 -0.000 0.000 0.297 86 Y C 1.389 177.299 175.900 0.016 0.000 1.151 86 Y CA 0.401 58.507 58.100 0.011 0.000 1.335 86 Y CB -0.402 38.062 38.460 0.006 0.000 0.994 86 Y HN 0.121 nan 8.280 nan 0.000 0.548 87 G N 0.329 109.211 108.800 0.137 0.000 2.719 87 G HA2 0.596 4.556 3.960 -0.000 0.000 0.284 87 G HA3 0.596 4.556 3.960 -0.000 0.000 0.284 87 G C -1.196 173.750 174.900 0.077 0.000 1.488 87 G CA -0.847 44.314 45.100 0.102 0.000 1.139 87 G HN -0.040 nan 8.290 nan 0.000 0.552 88 K N 0.927 121.365 120.400 0.062 0.000 2.464 88 K HA 0.689 5.009 4.320 -0.000 0.000 0.253 88 K C -1.586 175.053 176.600 0.065 0.000 0.933 88 K CA -1.002 55.320 56.287 0.058 0.000 0.801 88 K CB 3.470 35.983 32.500 0.021 0.000 1.271 88 K HN 0.368 nan 8.250 nan 0.000 0.430 89 V N 1.464 121.431 119.914 0.089 0.000 2.577 89 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 89 V C -0.308 175.855 176.094 0.115 0.000 1.042 89 V CA 0.198 62.558 62.300 0.100 0.000 0.872 89 V CB 1.222 33.122 31.823 0.130 0.000 0.998 89 V HN 0.993 nan 8.190 nan 0.000 0.423 90 A N 5.210 128.075 122.820 0.075 0.000 2.783 90 A HA -0.252 4.067 4.320 -0.000 0.000 0.292 90 A C 1.174 178.682 177.584 -0.127 0.000 1.495 90 A CA 1.595 53.661 52.037 0.048 0.000 0.787 90 A CB -2.425 16.671 19.000 0.160 0.000 1.017 90 A HN 2.049 nan 8.150 nan 0.000 0.516 91 N N -1.974 116.652 118.700 -0.124 0.000 2.741 91 N HA -0.226 4.513 4.740 -0.000 0.000 0.251 91 N C -0.241 175.080 175.510 -0.313 0.000 1.112 91 N CA 1.239 54.165 53.050 -0.208 0.000 0.750 91 N CB -0.786 37.568 38.487 -0.220 0.000 1.119 91 N HN 0.892 nan 8.380 nan 0.000 0.561 92 H N 0.230 119.308 119.070 0.014 0.000 2.492 92 H HA 0.216 4.772 4.556 -0.000 0.000 0.345 92 H C 0.377 175.718 175.328 0.021 0.000 1.136 92 H CA 0.172 56.228 56.048 0.014 0.000 1.202 92 H CB 1.659 31.428 29.762 0.012 0.000 1.524 92 H HN 0.186 nan 8.280 nan 0.000 0.506 93 T N -0.573 114.064 114.554 0.139 0.000 2.926 93 T HA 0.072 4.422 4.350 -0.000 0.000 0.307 93 T C 1.639 176.399 174.700 0.101 0.000 1.059 93 T CA -0.559 61.598 62.100 0.095 0.000 1.122 93 T CB 0.749 69.660 68.868 0.073 0.000 0.972 93 T HN 0.537 nan 8.240 nan 0.000 0.545 94 M N 1.651 121.305 119.600 0.090 0.000 2.213 94 M HA 0.001 4.480 4.480 -0.000 0.000 0.263 94 M C 2.219 178.562 176.300 0.070 0.000 1.062 94 M CA 1.299 56.649 55.300 0.083 0.000 1.105 94 M CB -0.471 32.180 32.600 0.085 0.000 1.385 94 M HN 0.655 nan 8.290 nan 0.000 0.417 95 L N 0.174 121.441 121.223 0.074 0.000 2.017 95 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 95 L C 1.609 178.517 176.870 0.065 0.000 1.073 95 L CA 1.764 56.647 54.840 0.073 0.000 0.745 95 L CB -0.423 41.683 42.059 0.079 0.000 0.894 95 L HN 0.277 nan 8.230 nan 0.000 0.432 96 D N -0.124 120.314 120.400 0.064 0.000 2.097 96 D HA -0.212 4.427 4.640 -0.000 0.000 0.197 96 D C 2.032 178.342 176.300 0.016 0.000 0.984 96 D CA 1.270 55.299 54.000 0.048 0.000 0.826 96 D CB -0.226 40.612 40.800 0.064 0.000 0.973 96 D HN 0.311 nan 8.370 nan 0.000 0.460 97 I N 0.549 121.129 120.570 0.016 0.000 2.208 97 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 97 I C 1.541 177.650 176.117 -0.012 0.000 1.097 97 I CA 1.473 62.758 61.300 -0.023 0.000 1.363 97 I CB -0.675 37.318 38.000 -0.012 0.000 1.051 97 I HN 0.051 nan 8.210 nan 0.000 0.413 98 C N 0.976 120.284 119.300 0.013 0.000 2.450 98 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 98 C C 3.085 178.078 174.990 0.005 0.000 1.335 98 C CA 1.210 60.236 59.018 0.013 0.000 1.749 98 C CB -1.094 26.659 27.740 0.022 0.000 1.963 98 C HN 0.596 nan 8.230 nan 0.000 0.501 99 S N 0.823 116.528 115.700 0.009 0.000 2.399 99 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 99 S C 1.988 176.580 174.600 -0.013 0.000 1.022 99 S CA 1.499 59.696 58.200 -0.004 0.000 0.983 99 S CB -0.275 62.941 63.200 0.027 0.000 0.803 99 S HN 0.791 nan 8.310 nan 0.000 0.480 100 R N 0.421 120.914 120.500 -0.011 0.000 2.189 100 R HA 0.278 4.618 4.340 -0.000 0.000 0.203 100 R C 1.878 178.181 176.300 0.004 0.000 1.012 100 R CA 0.612 56.704 56.100 -0.013 0.000 1.015 100 R CB -0.383 29.898 30.300 -0.032 0.000 0.938 100 R HN 0.330 nan 8.270 nan 0.000 0.472 101 I N 1.363 121.940 120.570 0.011 0.000 2.429 101 I HA -0.107 4.062 4.170 -0.000 0.000 0.247 101 I C 2.246 178.447 176.117 0.139 0.000 1.099 101 I CA 0.698 62.038 61.300 0.067 0.000 1.422 101 I CB -0.146 37.864 38.000 0.016 0.000 1.112 101 I HN 0.055 nan 8.210 nan 0.000 0.430 102 L N 0.998 122.263 121.223 0.070 0.000 2.042 102 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 102 L C -0.326 176.538 176.870 -0.010 0.000 1.076 102 L CA 1.616 56.479 54.840 0.038 0.000 0.749 102 L CB -2.105 39.954 42.059 0.000 0.000 0.893 102 L HN 0.200 nan 8.230 nan 0.000 0.432 103 P HA -0.134 nan 4.420 nan 0.000 0.225 103 P C 1.141 178.416 177.300 -0.041 0.000 1.148 103 P CA 1.177 64.252 63.100 -0.040 0.000 0.779 103 P CB 0.024 31.701 31.700 -0.039 0.000 0.780 104 K N -1.030 119.367 120.400 -0.005 0.000 2.400 104 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 104 K C 0.957 177.431 176.600 -0.211 0.000 1.033 104 K CA -0.074 56.208 56.287 -0.008 0.000 1.021 104 K CB 0.086 32.663 32.500 0.128 0.000 0.808 104 K HN 0.080 nan 8.250 nan 0.000 0.505 105 A N 1.311 123.907 122.820 -0.374 0.000 2.386 105 A HA 0.045 4.365 4.320 -0.000 0.000 0.248 105 A C 1.020 178.319 177.584 -0.475 0.000 1.082 105 A CA -0.306 51.214 52.037 -0.861 0.000 0.789 105 A CB 0.532 19.146 19.000 -0.645 0.000 1.025 105 A HN 0.049 nan 8.150 nan 0.000 0.490 106 Q N -0.167 119.358 119.800 -0.459 0.000 2.172 106 Q HA 0.140 4.480 4.340 -0.000 0.000 0.200 106 Q C 0.571 176.483 176.000 -0.148 0.000 0.964 106 Q CA 1.568 57.261 55.803 -0.183 0.000 0.855 106 Q CB -0.310 28.397 28.738 -0.051 0.000 0.918 106 Q HN 0.921 nan 8.270 nan 0.000 0.444 107 A N -0.450 122.219 122.820 -0.252 0.000 2.594 107 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 107 A C -1.606 175.818 177.584 -0.266 0.000 1.071 107 A CA -0.557 51.289 52.037 -0.318 0.000 0.685 107 A CB 2.001 20.574 19.000 -0.712 0.000 1.285 107 A HN -0.026 nan 8.150 nan 0.000 0.405 108 V N 2.765 122.552 119.914 -0.212 0.000 2.638 108 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 108 V C -1.360 174.654 176.094 -0.133 0.000 1.052 108 V CA -0.606 61.608 62.300 -0.143 0.000 0.885 108 V CB 1.295 33.057 31.823 -0.101 0.000 0.999 108 V HN 0.725 nan 8.190 nan 0.000 0.424 109 I N 6.669 127.172 120.570 -0.112 0.000 2.382 109 I HA 0.624 4.793 4.170 -0.000 0.000 0.286 109 I C 0.459 176.536 176.117 -0.067 0.000 1.002 109 I CA -0.604 60.647 61.300 -0.081 0.000 1.135 109 I CB 1.832 39.794 38.000 -0.064 0.000 1.288 109 I HN 0.754 nan 8.210 nan 0.000 0.448 110 A N 6.722 129.503 122.820 -0.064 0.000 2.310 110 A HA 0.330 4.650 4.320 -0.000 0.000 0.300 110 A C -1.113 176.456 177.584 -0.025 0.000 1.269 110 A CA -0.084 51.906 52.037 -0.079 0.000 0.909 110 A CB -0.071 18.851 19.000 -0.129 0.000 1.144 110 A HN 0.605 nan 8.150 nan 0.000 0.540 111 Y N 2.567 122.783 120.300 -0.141 0.000 2.342 111 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 111 Y C 0.524 176.396 175.900 -0.046 0.000 0.965 111 Y CA 0.356 58.408 58.100 -0.081 0.000 1.159 111 Y CB 0.856 39.269 38.460 -0.078 0.000 1.157 111 Y HN 1.470 nan 8.280 nan 0.000 0.486 112 G N 3.192 111.747 108.800 -0.409 0.000 2.770 112 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 112 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 112 G C 0.411 175.212 174.900 -0.165 0.000 1.180 112 G CA -0.404 44.520 45.100 -0.293 0.000 0.767 112 G HN 0.625 nan 8.290 nan 0.000 0.646 113 T N 0.549 115.070 114.554 -0.055 0.000 2.822 113 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 113 T C 2.564 177.319 174.700 0.092 0.000 1.064 113 T CA 2.295 64.422 62.100 0.046 0.000 1.131 113 T CB -0.296 68.750 68.868 0.296 0.000 0.858 113 T HN 0.730 nan 8.240 nan 0.000 0.483 114 C N 1.324 120.687 119.300 0.104 0.000 2.453 114 C HA 0.113 4.572 4.460 -0.000 0.000 0.277 114 C C 3.202 178.206 174.990 0.023 0.000 1.262 114 C CA 0.399 59.477 59.018 0.101 0.000 1.718 114 C CB -1.337 26.460 27.740 0.095 0.000 2.031 114 C HN 0.662 nan 8.230 nan 0.000 0.480 115 A N -0.761 122.035 122.820 -0.039 0.000 1.968 115 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 115 A C 2.239 179.734 177.584 -0.148 0.000 1.169 115 A CA 2.327 54.320 52.037 -0.073 0.000 0.638 115 A CB -0.924 18.028 19.000 -0.080 0.000 0.812 115 A HN 0.538 nan 8.150 nan 0.000 0.446 116 T N -2.244 112.129 114.554 -0.302 0.000 2.894 116 T HA 0.042 4.392 4.350 -0.000 0.000 0.258 116 T C 0.795 175.174 174.700 -0.535 0.000 1.043 116 T CA 1.471 63.210 62.100 -0.602 0.000 1.141 116 T CB -0.223 67.946 68.868 -1.164 0.000 0.873 116 T HN 0.327 nan 8.240 nan 0.000 0.449 117 F N -0.590 119.388 119.950 0.047 0.000 2.798 117 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 117 F C 1.739 177.585 175.800 0.077 0.000 1.098 117 F CA -0.266 57.770 58.000 0.060 0.000 1.172 117 F CB 0.470 39.516 39.000 0.077 0.000 1.072 117 F HN 0.361 nan 8.300 nan 0.000 0.555 118 G N -0.329 108.591 108.800 0.201 0.000 2.697 118 G HA2 0.175 4.135 3.960 -0.000 0.000 0.200 118 G HA3 0.175 4.135 3.960 -0.000 0.000 0.200 118 G C 0.940 175.931 174.900 0.153 0.000 1.106 118 G CA -0.000 45.189 45.100 0.150 0.000 0.748 118 G HN 1.054 nan 8.290 nan 0.000 0.503 119 G N -1.085 107.870 108.800 0.258 0.000 2.598 119 G HA2 0.025 3.985 3.960 -0.000 0.000 0.244 119 G HA3 0.025 3.985 3.960 -0.000 0.000 0.244 119 G C 1.269 176.263 174.900 0.157 0.000 1.302 119 G CA 1.695 46.993 45.100 0.331 0.000 0.903 119 G HN 1.707 nan 8.290 nan 0.000 0.575 120 V N 1.624 121.512 119.914 -0.042 0.000 2.282 120 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 120 V C 3.034 178.850 176.094 -0.463 0.000 1.057 120 V CA 3.453 65.297 62.300 -0.761 0.000 1.032 120 V CB -0.533 30.817 31.823 -0.789 0.000 0.645 120 V HN 0.933 nan 8.190 nan 0.000 0.447 121 Q N 0.177 119.845 119.800 -0.221 0.000 2.436 121 Q HA 0.004 4.344 4.340 -0.000 0.000 0.209 121 Q C 1.798 177.722 176.000 -0.126 0.000 0.965 121 Q CA 1.625 57.328 55.803 -0.166 0.000 0.910 121 Q CB -0.513 28.163 28.738 -0.103 0.000 0.980 121 Q HN 0.653 nan 8.270 nan 0.000 0.491 122 A N 0.773 123.544 122.820 -0.081 0.000 2.251 122 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 122 A C 1.156 178.717 177.584 -0.038 0.000 1.187 122 A CA 0.297 52.315 52.037 -0.032 0.000 0.823 122 A CB -0.168 18.853 19.000 0.035 0.000 0.846 122 A HN 0.441 nan 8.150 nan 0.000 0.486 123 A N 0.694 123.459 122.820 -0.093 0.000 2.425 123 A HA 0.377 4.697 4.320 -0.000 0.000 0.242 123 A C 0.351 177.892 177.584 -0.073 0.000 1.077 123 A CA -0.291 51.703 52.037 -0.072 0.000 0.781 123 A CB 0.005 18.914 19.000 -0.152 0.000 1.020 123 A HN 0.486 nan 8.150 nan 0.000 0.494 124 K N 1.906 122.279 120.400 -0.045 0.000 2.550 124 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 124 K C -1.560 175.002 176.600 -0.063 0.000 0.987 124 K CA -0.273 55.986 56.287 -0.047 0.000 1.048 124 K CB 0.331 32.811 32.500 -0.034 0.000 0.879 124 K HN 0.573 nan 8.250 nan 0.000 0.491 125 P HA -0.026 nan 4.420 nan 0.000 0.256 125 P C -0.860 176.401 177.300 -0.065 0.000 1.384 125 P CA 0.040 63.107 63.100 -0.054 0.000 0.879 125 P CB -0.122 31.549 31.700 -0.048 0.000 1.403 126 N N 1.231 119.883 118.700 -0.081 0.000 2.642 126 N HA -0.129 4.611 4.740 -0.000 0.000 0.269 126 N C -1.655 173.779 175.510 -0.126 0.000 1.073 126 N CA -0.448 52.545 53.050 -0.094 0.000 0.748 126 N CB -0.170 38.281 38.487 -0.061 0.000 0.894 126 N HN 0.104 nan 8.380 nan 0.000 0.548 127 P HA -0.172 nan 4.420 nan 0.000 0.217 127 P C 1.290 178.340 177.300 -0.416 0.000 1.148 127 P CA 1.801 64.757 63.100 -0.239 0.000 0.828 127 P CB 0.034 31.588 31.700 -0.243 0.000 0.783 128 T N -5.727 108.571 114.554 -0.426 0.000 3.122 128 T HA 0.360 4.710 4.350 -0.000 0.000 0.250 128 T C 1.297 175.893 174.700 -0.173 0.000 1.067 128 T CA 0.197 61.990 62.100 -0.513 0.000 0.966 128 T CB -0.944 67.665 68.868 -0.432 0.000 1.002 128 T HN 0.228 nan 8.240 nan 0.000 0.542 129 G N 1.638 110.368 108.800 -0.116 0.000 2.323 129 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.292 129 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.292 129 G C 0.280 175.174 174.900 -0.011 0.000 1.040 129 G CA -0.094 44.983 45.100 -0.038 0.000 0.942 129 G HN 1.220 nan 8.290 nan 0.000 0.506 130 A N -0.421 122.384 122.820 -0.025 0.000 2.477 130 A HA 0.655 4.975 4.320 -0.000 0.000 0.246 130 A C 0.663 178.264 177.584 0.028 0.000 1.078 130 A CA 0.571 52.611 52.037 0.004 0.000 0.770 130 A CB 0.527 19.521 19.000 -0.010 0.000 1.011 130 A HN 0.554 nan 8.150 nan 0.000 0.494 131 K N 0.930 121.357 120.400 0.045 0.000 2.443 131 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 131 K C 0.306 176.946 176.600 0.066 0.000 0.972 131 K CA -0.522 55.802 56.287 0.061 0.000 0.833 131 K CB 2.200 34.736 32.500 0.061 0.000 1.317 131 K HN 0.834 nan 8.250 nan 0.000 0.441 132 G N 0.061 108.910 108.800 0.083 0.000 2.606 132 G HA2 0.181 4.141 3.960 -0.000 0.000 0.252 132 G HA3 0.181 4.141 3.960 -0.000 0.000 0.252 132 G C 1.072 175.995 174.900 0.038 0.000 1.206 132 G CA -0.595 44.541 45.100 0.060 0.000 0.861 132 G HN 0.309 nan 8.290 nan 0.000 0.561 133 V N 1.601 121.517 119.914 0.002 0.000 2.252 133 V HA -0.299 3.820 4.120 -0.000 0.000 0.249 133 V C 2.599 178.699 176.094 0.011 0.000 1.056 133 V CA 2.503 64.802 62.300 -0.001 0.000 1.022 133 V CB -0.886 30.919 31.823 -0.032 0.000 0.641 133 V HN 0.795 nan 8.190 nan 0.000 0.445 134 N N -0.234 118.472 118.700 0.010 0.000 2.223 134 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 134 N C 1.669 177.209 175.510 0.050 0.000 1.016 134 N CA 1.174 54.237 53.050 0.022 0.000 0.863 134 N CB -0.179 38.323 38.487 0.025 0.000 0.983 134 N HN 0.548 nan 8.380 nan 0.000 0.429 135 D N 1.193 121.634 120.400 0.068 0.000 2.077 135 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 135 D C 1.922 178.279 176.300 0.094 0.000 0.986 135 D CA 1.306 55.355 54.000 0.080 0.000 0.829 135 D CB -0.265 40.587 40.800 0.085 0.000 0.983 135 D HN 0.190 nan 8.370 nan 0.000 0.453 136 A N 0.027 122.902 122.820 0.091 0.000 1.972 136 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 136 A C 2.110 179.809 177.584 0.192 0.000 1.169 136 A CA 1.083 53.193 52.037 0.120 0.000 0.635 136 A CB -0.484 18.572 19.000 0.093 0.000 0.810 136 A HN 0.406 nan 8.150 nan 0.000 0.446 137 L N -0.455 120.827 121.223 0.098 0.000 2.965 137 L HA 0.107 4.447 4.340 -0.000 0.000 0.254 137 L C 1.737 178.562 176.870 -0.074 0.000 1.220 137 L CA 0.219 55.041 54.840 -0.030 0.000 1.023 137 L CB -0.001 42.012 42.059 -0.076 0.000 1.355 137 L HN 0.506 nan 8.230 nan 0.000 0.545 138 K N 0.263 120.713 120.400 0.084 0.000 2.032 138 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 138 K C 1.859 178.488 176.600 0.049 0.000 1.048 138 K CA 2.220 58.545 56.287 0.063 0.000 0.927 138 K CB -0.721 31.836 32.500 0.095 0.000 0.712 138 K HN 0.523 nan 8.250 nan 0.000 0.441 139 H N 0.410 119.487 119.070 0.011 0.000 2.492 139 H HA -0.013 4.543 4.556 -0.000 0.000 0.296 139 H C 1.628 176.960 175.328 0.007 0.000 1.095 139 H CA 1.233 57.287 56.048 0.009 0.000 1.281 139 H CB -0.259 29.509 29.762 0.011 0.000 1.374 139 H HN 0.149 nan 8.280 nan 0.000 0.545 140 L N 0.153 121.125 121.223 -0.418 0.000 2.607 140 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 140 L C 1.511 178.299 176.870 -0.137 0.000 1.123 140 L CA 0.365 55.032 54.840 -0.287 0.000 0.890 140 L CB 0.302 42.139 42.059 -0.370 0.000 1.103 140 L HN 0.738 nan 8.230 nan 0.000 0.468 141 G N 0.521 109.265 108.800 -0.094 0.000 2.143 141 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 141 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 141 G C 0.235 175.102 174.900 -0.056 0.000 0.991 141 G CA 0.053 45.122 45.100 -0.053 0.000 0.689 141 G HN 0.115 nan 8.290 nan 0.000 0.522 142 V N 0.267 120.138 119.914 -0.072 0.000 2.508 142 V HA 0.510 4.630 4.120 -0.000 0.000 0.281 142 V C 0.595 176.663 176.094 -0.043 0.000 1.041 142 V CA 0.411 62.674 62.300 -0.062 0.000 1.016 142 V CB 1.528 33.310 31.823 -0.069 0.000 0.984 142 V HN 0.294 nan 8.190 nan 0.000 0.478 143 K N 4.554 124.928 120.400 -0.044 0.000 2.646 143 K HA 0.611 4.931 4.320 -0.000 0.000 0.210 143 K C -0.243 176.328 176.600 -0.050 0.000 1.020 143 K CA -0.076 56.190 56.287 -0.035 0.000 1.040 143 K CB 1.103 33.587 32.500 -0.026 0.000 1.253 143 K HN 0.789 nan 8.250 nan 0.000 0.532 144 A N 3.691 126.478 122.820 -0.055 0.000 2.371 144 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 144 A C -0.085 177.458 177.584 -0.068 0.000 1.089 144 A CA -0.494 51.500 52.037 -0.071 0.000 0.794 144 A CB 0.098 19.052 19.000 -0.076 0.000 1.029 144 A HN 0.728 nan 8.150 nan 0.000 0.488 145 I N 2.431 122.956 120.570 -0.074 0.000 2.471 145 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 145 I C -0.181 175.897 176.117 -0.064 0.000 1.079 145 I CA -0.111 61.156 61.300 -0.056 0.000 1.398 145 I CB 0.374 38.346 38.000 -0.047 0.000 1.403 145 I HN 0.513 nan 8.210 nan 0.000 0.530 146 N N 7.908 126.553 118.700 -0.092 0.000 2.426 146 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 146 N C -0.589 174.813 175.510 -0.181 0.000 1.002 146 N CA -0.333 52.607 53.050 -0.183 0.000 0.942 146 N CB 1.527 39.845 38.487 -0.281 0.000 1.112 146 N HN 0.342 nan 8.380 nan 0.000 0.499 147 I N 2.115 122.630 120.570 -0.091 0.000 2.361 147 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 147 I C 0.759 176.827 176.117 -0.082 0.000 1.075 147 I CA -0.890 60.449 61.300 0.065 0.000 1.205 147 I CB -0.203 37.986 38.000 0.314 0.000 1.406 147 I HN 0.296 nan 8.210 nan 0.000 0.481 148 A N 4.343 127.009 122.820 -0.257 0.000 2.287 148 A HA 0.896 5.215 4.320 -0.000 0.000 0.273 148 A C 0.578 178.214 177.584 0.087 0.000 1.091 148 A CA 0.268 52.210 52.037 -0.158 0.000 0.817 148 A CB 0.792 19.696 19.000 -0.160 0.000 1.069 148 A HN 1.003 nan 8.150 nan 0.000 0.492 149 G N -2.334 106.479 108.800 0.021 0.000 2.316 149 G HA2 0.303 4.263 3.960 -0.000 0.000 0.468 149 G HA3 0.303 4.263 3.960 -0.000 0.000 0.468 149 G C -0.925 173.962 174.900 -0.021 0.000 1.523 149 G CA -0.090 45.025 45.100 0.025 0.000 0.972 149 G HN 1.713 nan 8.290 nan 0.000 0.667 150 C N 3.808 123.092 119.300 -0.026 0.000 3.169 150 C HA 0.688 5.148 4.460 -0.000 0.000 0.232 150 C C -1.225 173.778 174.990 0.021 0.000 1.316 150 C CA -1.012 58.035 59.018 0.049 0.000 1.545 150 C CB -1.014 26.828 27.740 0.170 0.000 1.785 150 C HN 0.775 nan 8.230 nan 0.000 0.454 151 P HA 0.587 nan 4.420 nan 0.000 0.280 151 P C -2.960 174.350 177.300 0.016 0.000 1.272 151 P CA -1.389 61.707 63.100 -0.007 0.000 0.819 151 P CB 0.608 32.335 31.700 0.045 0.000 1.122 152 P HA 0.129 nan 4.420 nan 0.000 0.275 152 P C -0.057 177.390 177.300 0.244 0.000 1.266 152 P CA -0.353 62.783 63.100 0.060 0.000 0.793 152 P CB 0.283 31.919 31.700 -0.106 0.000 1.074 153 N N 1.824 120.655 118.700 0.217 0.000 2.470 153 N HA 0.045 4.785 4.740 -0.000 0.000 0.268 153 N C -1.433 174.171 175.510 0.156 0.000 1.136 153 N CA -1.696 51.424 53.050 0.115 0.000 0.961 153 N CB 0.373 38.714 38.487 -0.243 0.000 1.067 153 N HN 0.213 nan 8.380 nan 0.000 0.468 154 P HA -0.168 nan 4.420 nan 0.000 0.222 154 P C 1.183 178.520 177.300 0.062 0.000 1.147 154 P CA 0.997 64.206 63.100 0.182 0.000 0.790 154 P CB -0.028 31.770 31.700 0.163 0.000 0.780 155 Y N 2.001 122.221 120.300 -0.132 0.000 2.256 155 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 155 Y C 1.911 177.568 175.900 -0.406 0.000 1.155 155 Y CA 1.706 59.673 58.100 -0.221 0.000 1.203 155 Y CB -0.675 37.627 38.460 -0.264 0.000 0.980 155 Y HN -0.102 nan 8.280 nan 0.000 0.530 156 N N 0.209 118.717 118.700 -0.320 0.000 2.270 156 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 156 N C 1.714 177.066 175.510 -0.262 0.000 1.016 156 N CA 1.218 53.824 53.050 -0.740 0.000 0.870 156 N CB -0.527 37.670 38.487 -0.484 0.000 0.979 156 N HN 0.420 nan 8.380 nan 0.000 0.431 157 L N 0.697 121.891 121.223 -0.047 0.000 2.023 157 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 157 L C 1.932 178.764 176.870 -0.064 0.000 1.073 157 L CA 1.274 56.091 54.840 -0.038 0.000 0.745 157 L CB -0.706 41.193 42.059 -0.266 0.000 0.900 157 L HN -0.135 nan 8.230 nan 0.000 0.435 158 V N 0.502 120.352 119.914 -0.107 0.000 2.332 158 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 158 V C 2.624 178.679 176.094 -0.065 0.000 1.055 158 V CA 1.822 64.070 62.300 -0.086 0.000 1.038 158 V CB -1.670 30.087 31.823 -0.110 0.000 0.651 158 V HN 0.662 nan 8.190 nan 0.000 0.450 159 G N -0.623 108.091 108.800 -0.145 0.000 2.418 159 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 159 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 159 G C 1.700 176.755 174.900 0.259 0.000 1.158 159 G CA 1.547 46.662 45.100 0.024 0.000 0.771 159 G HN 0.472 nan 8.290 nan 0.000 0.545 160 T N 1.216 115.938 114.554 0.280 0.000 2.737 160 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 160 T C 2.398 177.246 174.700 0.248 0.000 1.038 160 T CA 0.913 63.184 62.100 0.285 0.000 1.144 160 T CB -0.140 68.878 68.868 0.249 0.000 0.866 160 T HN 0.228 nan 8.240 nan 0.000 0.434 161 I N 0.810 121.481 120.570 0.170 0.000 2.179 161 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 161 I C 2.454 178.694 176.117 0.205 0.000 1.088 161 I CA 0.966 62.376 61.300 0.183 0.000 1.357 161 I CB -0.404 37.658 38.000 0.103 0.000 1.051 161 I HN 0.077 nan 8.210 nan 0.000 0.409 162 V N 0.122 120.122 119.914 0.142 0.000 2.469 162 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 162 V C 2.237 178.406 176.094 0.124 0.000 1.064 162 V CA 1.891 64.250 62.300 0.099 0.000 1.066 162 V CB -0.795 31.059 31.823 0.050 0.000 0.667 162 V HN 0.428 nan 8.190 nan 0.000 0.461 163 Y N -0.300 120.048 120.300 0.081 0.000 2.200 163 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 163 Y C 2.429 178.382 175.900 0.089 0.000 1.137 163 Y CA 1.835 59.978 58.100 0.072 0.000 1.163 163 Y CB -0.480 38.031 38.460 0.086 0.000 0.988 163 Y HN 0.348 nan 8.280 nan 0.000 0.518 164 Y N 0.342 120.809 120.300 0.279 0.000 2.181 164 Y HA -0.230 4.319 4.550 -0.000 0.000 0.288 164 Y C 2.001 177.932 175.900 0.051 0.000 1.146 164 Y CA 1.879 60.085 58.100 0.176 0.000 1.164 164 Y CB -0.613 37.929 38.460 0.137 0.000 0.982 164 Y HN 0.150 nan 8.280 nan 0.000 0.515 165 L N 0.285 121.476 121.223 -0.054 0.000 2.083 165 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 165 L C 2.618 179.379 176.870 -0.183 0.000 1.083 165 L CA 1.901 56.647 54.840 -0.158 0.000 0.752 165 L CB -0.575 41.470 42.059 -0.023 0.000 0.899 165 L HN 0.169 nan 8.230 nan 0.000 0.433 166 K N 0.273 120.577 120.400 -0.159 0.000 2.044 166 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 166 K C 1.505 177.961 176.600 -0.239 0.000 1.049 166 K CA 1.226 57.401 56.287 -0.186 0.000 0.945 166 K CB 0.124 32.509 32.500 -0.191 0.000 0.724 166 K HN 0.334 nan 8.250 nan 0.000 0.440 167 N N 0.756 119.262 118.700 -0.323 0.000 2.280 167 N HA -0.007 4.732 4.740 -0.000 0.000 0.192 167 N C -0.468 174.925 175.510 -0.195 0.000 1.109 167 N CA 0.236 53.113 53.050 -0.289 0.000 0.855 167 N CB 0.629 38.838 38.487 -0.462 0.000 0.974 167 N HN 0.038 nan 8.380 nan 0.000 0.482 168 K N -0.178 120.049 120.400 -0.288 0.000 3.069 168 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 168 K C -0.588 175.941 176.600 -0.119 0.000 1.082 168 K CA 0.754 56.829 56.287 -0.353 0.000 0.782 168 K CB -1.592 30.781 32.500 -0.210 0.000 1.230 168 K HN 0.446 nan 8.250 nan 0.000 0.488 169 A N -1.384 121.487 122.820 0.085 0.000 2.601 169 A HA 0.837 5.157 4.320 -0.000 0.000 0.291 169 A C -0.971 176.899 177.584 0.476 0.000 1.075 169 A CA -0.458 51.756 52.037 0.296 0.000 0.671 169 A CB 1.095 20.203 19.000 0.180 0.000 1.277 169 A HN 0.467 nan 8.150 nan 0.000 0.417 170 A N 1.484 124.490 122.820 0.310 0.000 2.351 170 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 170 A C -1.966 175.660 177.584 0.069 0.000 1.087 170 A CA -1.109 51.033 52.037 0.176 0.000 0.798 170 A CB -0.440 18.593 19.000 0.054 0.000 1.033 170 A HN 0.640 nan 8.150 nan 0.000 0.488 171 P HA 0.161 nan 4.420 nan 0.000 0.289 171 P C -0.373 176.801 177.300 -0.210 0.000 1.299 171 P CA -0.610 62.163 63.100 -0.546 0.000 0.766 171 P CB 0.381 31.448 31.700 -1.055 0.000 1.226 172 E N -0.100 119.994 120.200 -0.177 0.000 2.415 172 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 172 E C -1.004 175.551 176.600 -0.076 0.000 0.995 172 E CA -0.258 56.091 56.400 -0.085 0.000 0.915 172 E CB 0.067 29.728 29.700 -0.065 0.000 0.951 172 E HN 0.125 nan 8.360 nan 0.000 0.449 173 L N 4.391 125.592 121.223 -0.036 0.000 2.342 173 L HA 0.281 4.620 4.340 -0.000 0.000 0.271 173 L C 0.007 176.878 176.870 0.001 0.000 1.008 173 L CA -0.691 54.140 54.840 -0.015 0.000 0.818 173 L CB 1.407 43.458 42.059 -0.013 0.000 1.296 173 L HN 0.698 nan 8.230 nan 0.000 0.427 174 D N -0.390 120.019 120.400 0.014 0.000 2.440 174 D HA 0.112 4.752 4.640 -0.000 0.000 0.269 174 D C 1.021 177.330 176.300 0.015 0.000 1.249 174 D CA 0.091 54.102 54.000 0.019 0.000 1.055 174 D CB 0.204 41.025 40.800 0.034 0.000 1.104 174 D HN 0.456 nan 8.370 nan 0.000 0.561 175 S N -1.394 114.314 115.700 0.013 0.000 2.507 175 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 175 S C 1.358 175.970 174.600 0.020 0.000 0.988 175 S CA 0.185 58.392 58.200 0.011 0.000 0.944 175 S CB -0.291 62.910 63.200 0.003 0.000 0.762 175 S HN 0.353 nan 8.310 nan 0.000 0.526 176 L N 1.414 122.656 121.223 0.031 0.000 2.700 176 L HA 0.439 4.779 4.340 -0.000 0.000 0.234 176 L C 0.499 177.435 176.870 0.110 0.000 1.156 176 L CA -0.005 54.888 54.840 0.088 0.000 0.946 176 L CB -1.474 40.635 42.059 0.083 0.000 1.216 176 L HN 0.240 nan 8.230 nan 0.000 0.493 177 N N 0.252 118.978 118.700 0.042 0.000 2.776 177 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 177 N C -0.013 175.482 175.510 -0.025 0.000 1.112 177 N CA 0.656 53.713 53.050 0.010 0.000 0.733 177 N CB -0.566 37.927 38.487 0.011 0.000 1.097 177 N HN 0.337 nan 8.380 nan 0.000 0.558 178 R N 0.016 120.489 120.500 -0.045 0.000 2.474 178 R HA 0.463 4.803 4.340 -0.000 0.000 0.295 178 R C -2.474 173.860 176.300 0.057 0.000 0.980 178 R CA -1.770 54.262 56.100 -0.114 0.000 0.934 178 R CB 0.878 30.923 30.300 -0.426 0.000 1.101 178 R HN -0.010 nan 8.270 nan 0.000 0.469 179 P HA 0.008 nan 4.420 nan 0.000 0.267 179 P C 0.100 177.488 177.300 0.147 0.000 1.209 179 P CA 0.305 63.479 63.100 0.123 0.000 0.763 179 P CB 0.748 32.522 31.700 0.122 0.000 0.816 180 T N 2.880 117.437 114.554 0.004 0.000 2.929 180 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 180 T C 1.496 176.137 174.700 -0.098 0.000 1.085 180 T CA 1.311 63.411 62.100 -0.000 0.000 1.125 180 T CB -0.590 68.263 68.868 -0.025 0.000 0.874 180 T HN 0.536 nan 8.240 nan 0.000 0.494 181 M N -0.986 118.436 119.600 -0.298 0.000 2.476 181 M HA 0.176 4.656 4.480 -0.000 0.000 0.262 181 M C 0.918 176.920 176.300 -0.496 0.000 1.079 181 M CA 1.586 56.603 55.300 -0.471 0.000 1.104 181 M CB -0.374 31.806 32.600 -0.700 0.000 1.409 181 M HN 0.119 nan 8.290 nan 0.000 0.467 182 F N -1.221 118.693 119.950 -0.060 0.000 2.747 182 F HA 0.351 4.878 4.527 -0.000 0.000 0.305 182 F C 0.710 176.211 175.800 -0.498 0.000 1.065 182 F CA -0.476 57.352 58.000 -0.286 0.000 1.230 182 F CB 0.112 38.868 39.000 -0.407 0.000 1.027 182 F HN -0.045 nan 8.300 nan 0.000 0.607 183 F N -0.309 119.725 119.950 0.140 0.000 2.668 183 F HA 0.416 4.943 4.527 -0.000 0.000 0.301 183 F C 1.934 177.755 175.800 0.035 0.000 1.106 183 F CA -0.243 57.809 58.000 0.087 0.000 1.289 183 F CB -0.132 38.928 39.000 0.099 0.000 1.006 183 F HN -0.030 nan 8.300 nan 0.000 0.535 184 G N -0.482 108.384 108.800 0.112 0.000 2.650 184 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 184 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 184 G C 0.550 175.474 174.900 0.040 0.000 1.136 184 G CA 0.238 45.376 45.100 0.063 0.000 0.789 184 G HN 0.283 nan 8.290 nan 0.000 0.536 185 Q N 0.113 119.930 119.800 0.028 0.000 2.387 185 Q HA 0.432 4.772 4.340 -0.000 0.000 0.273 185 Q C -0.422 175.593 176.000 0.024 0.000 1.089 185 Q CA -0.733 55.075 55.803 0.009 0.000 0.824 185 Q CB 1.852 30.571 28.738 -0.031 0.000 1.367 185 Q HN 0.181 nan 8.270 nan 0.000 0.443 186 T N -2.330 112.242 114.554 0.030 0.000 2.860 186 T HA 0.079 4.429 4.350 -0.000 0.000 0.299 186 T C 1.082 175.801 174.700 0.032 0.000 1.045 186 T CA -0.526 61.606 62.100 0.054 0.000 1.071 186 T CB 1.056 69.972 68.868 0.081 0.000 0.985 186 T HN 0.463 nan 8.240 nan 0.000 0.537 187 V N 1.145 121.096 119.914 0.063 0.000 2.407 187 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 187 V C 2.373 178.514 176.094 0.079 0.000 1.055 187 V CA 2.569 64.897 62.300 0.047 0.000 1.049 187 V CB -1.367 30.554 31.823 0.164 0.000 0.662 187 V HN 1.108 nan 8.190 nan 0.000 0.455 188 H N 1.741 120.820 119.070 0.014 0.000 2.319 188 H HA -0.230 4.325 4.556 -0.000 0.000 0.297 188 H C 2.229 177.513 175.328 -0.074 0.000 1.097 188 H CA 2.525 58.552 56.048 -0.035 0.000 1.285 188 H CB -0.359 29.335 29.762 -0.114 0.000 1.368 188 H HN 0.783 nan 8.280 nan 0.000 0.495 189 E N -0.219 119.900 120.200 -0.134 0.000 2.409 189 E HA -0.182 4.167 4.350 -0.000 0.000 0.198 189 E C 1.375 177.870 176.600 -0.175 0.000 1.024 189 E CA 1.127 57.407 56.400 -0.200 0.000 0.861 189 E CB -0.069 29.578 29.700 -0.089 0.000 0.788 189 E HN 0.673 nan 8.360 nan 0.000 0.521 190 Q N 0.070 119.776 119.800 -0.157 0.000 2.247 190 Q HA 0.181 4.521 4.340 -0.000 0.000 0.211 190 Q C -0.045 175.851 176.000 -0.173 0.000 0.861 190 Q CA -0.376 55.322 55.803 -0.175 0.000 0.949 190 Q CB 0.936 29.540 28.738 -0.224 0.000 1.115 190 Q HN 0.214 nan 8.270 nan 0.000 0.507 191 C N 1.816 121.054 119.300 -0.103 0.000 2.593 191 C HA 0.200 4.660 4.460 -0.000 0.000 0.409 191 C C -1.134 173.895 174.990 0.063 0.000 1.304 191 C CA -1.576 57.482 59.018 0.066 0.000 2.007 191 C CB 0.605 28.471 27.740 0.209 0.000 2.614 191 C HN 0.319 nan 8.230 nan 0.000 0.585 192 P HA -0.027 nan 4.420 nan 0.000 0.222 192 P C 0.941 178.302 177.300 0.101 0.000 1.147 192 P CA 1.235 64.397 63.100 0.104 0.000 0.790 192 P CB -0.026 31.770 31.700 0.160 0.000 0.780 193 R N -1.239 119.363 120.500 0.170 0.000 2.317 193 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 193 R C 1.728 178.110 176.300 0.137 0.000 0.914 193 R CA -0.180 56.050 56.100 0.216 0.000 1.060 193 R CB -0.652 29.830 30.300 0.303 0.000 1.015 193 R HN 0.152 nan 8.270 nan 0.000 0.498 194 L N 2.323 123.562 121.223 0.027 0.000 2.081 194 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 194 L C -1.012 175.861 176.870 0.005 0.000 1.080 194 L CA 1.987 56.803 54.840 -0.041 0.000 0.754 194 L CB -0.722 41.214 42.059 -0.205 0.000 0.893 194 L HN -0.008 nan 8.230 nan 0.000 0.433 195 P HA -0.143 nan 4.420 nan 0.000 0.218 195 P C 1.005 178.163 177.300 -0.236 0.000 1.148 195 P CA 1.673 64.663 63.100 -0.183 0.000 0.822 195 P CB -0.085 31.446 31.700 -0.280 0.000 0.784 196 H N -2.832 116.140 119.070 -0.163 0.000 2.363 196 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 196 H C 1.810 176.910 175.328 -0.381 0.000 1.074 196 H CA 0.950 56.777 56.048 -0.368 0.000 1.354 196 H CB -0.662 28.861 29.762 -0.399 0.000 1.397 196 H HN 0.060 nan 8.280 nan 0.000 0.516 197 F N 1.993 121.845 119.950 -0.163 0.000 2.069 197 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 197 F C 1.740 177.442 175.800 -0.163 0.000 1.113 197 F CA 1.632 59.555 58.000 -0.128 0.000 1.214 197 F CB -0.133 38.985 39.000 0.196 0.000 0.978 197 F HN 0.077 nan 8.300 nan 0.000 0.474 198 D N 0.523 120.967 120.400 0.072 0.000 2.149 198 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 198 D C 2.129 178.314 176.300 -0.193 0.000 0.990 198 D CA 1.495 55.470 54.000 -0.042 0.000 0.839 198 D CB -0.582 40.228 40.800 0.017 0.000 0.948 198 D HN 0.404 nan 8.370 nan 0.000 0.460 199 A N -0.317 122.353 122.820 -0.250 0.000 2.238 199 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 199 A C 1.741 179.109 177.584 -0.360 0.000 1.177 199 A CA 1.005 52.880 52.037 -0.270 0.000 0.804 199 A CB -0.319 18.519 19.000 -0.271 0.000 0.823 199 A HN 0.242 nan 8.150 nan 0.000 0.482 200 G N -0.295 108.173 108.800 -0.552 0.000 2.179 200 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 200 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 200 G C -0.175 174.235 174.900 -0.816 0.000 1.010 200 G CA 0.406 45.112 45.100 -0.657 0.000 0.736 200 G HN 0.670 nan 8.290 nan 0.000 0.513 201 E N -0.005 119.627 120.200 -0.946 0.000 1.936 201 E HA 0.479 4.829 4.350 -0.000 0.000 0.267 201 E C -0.447 175.633 176.600 -0.867 0.000 1.076 201 E CA -0.364 55.490 56.400 -0.909 0.000 0.870 201 E CB 0.242 29.130 29.700 -1.354 0.000 1.093 201 E HN 0.302 nan 8.360 nan 0.000 0.411 202 F N 1.049 121.065 119.950 0.109 0.000 2.480 202 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 202 F C 0.609 176.646 175.800 0.395 0.000 1.091 202 F CA -1.284 56.860 58.000 0.240 0.000 0.972 202 F CB 1.274 40.364 39.000 0.150 0.000 1.150 202 F HN 0.264 nan 8.300 nan 0.000 0.467 203 A N 4.609 127.701 122.820 0.453 0.000 2.454 203 A HA 0.375 4.695 4.320 -0.000 0.000 0.260 203 A C -1.669 175.951 177.584 0.060 0.000 1.106 203 A CA -1.002 51.136 52.037 0.167 0.000 0.780 203 A CB -0.102 18.928 19.000 0.050 0.000 1.044 203 A HN 0.593 nan 8.150 nan 0.000 0.498 204 P HA 0.026 nan 4.420 nan 0.000 0.235 204 P C 0.168 177.401 177.300 -0.111 0.000 1.177 204 P CA 0.992 64.076 63.100 -0.027 0.000 0.785 204 P CB 0.285 31.983 31.700 -0.002 0.000 0.885 205 S N -2.339 113.261 115.700 -0.167 0.000 2.588 205 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 205 S C 0.161 174.617 174.600 -0.240 0.000 1.157 205 S CA -0.631 57.445 58.200 -0.207 0.000 0.824 205 S CB -0.052 63.104 63.200 -0.074 0.000 1.126 205 S HN -0.224 nan 8.310 nan 0.000 0.464 206 F N 1.817 121.755 119.950 -0.019 0.000 2.325 206 F HA 0.083 4.609 4.527 -0.000 0.000 0.299 206 F C 2.583 178.367 175.800 -0.027 0.000 1.090 206 F CA 1.273 59.261 58.000 -0.019 0.000 1.392 206 F CB -0.012 38.976 39.000 -0.021 0.000 1.053 206 F HN 0.825 nan 8.300 nan 0.000 0.521 207 E N 0.882 121.153 120.200 0.117 0.000 2.489 207 E HA 0.002 4.351 4.350 -0.000 0.000 0.193 207 E C 0.692 177.288 176.600 -0.006 0.000 1.057 207 E CA 0.419 56.850 56.400 0.051 0.000 0.866 207 E CB -0.636 29.086 29.700 0.036 0.000 0.916 207 E HN 0.327 nan 8.360 nan 0.000 0.500 208 S N 0.656 116.333 115.700 -0.038 0.000 2.600 208 S HA 0.085 4.555 4.470 -0.000 0.000 0.265 208 S C 0.966 175.489 174.600 -0.129 0.000 1.325 208 S CA -0.558 57.588 58.200 -0.091 0.000 1.002 208 S CB 1.449 64.576 63.200 -0.122 0.000 0.921 208 S HN -0.039 nan 8.310 nan 0.000 0.554 209 E N 1.293 121.389 120.200 -0.174 0.000 2.106 209 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 209 E C 2.152 178.533 176.600 -0.365 0.000 0.984 209 E CA 1.279 57.549 56.400 -0.218 0.000 0.806 209 E CB -0.324 29.249 29.700 -0.211 0.000 0.750 209 E HN 0.886 nan 8.360 nan 0.000 0.458 210 E N 0.835 120.718 120.200 -0.529 0.000 2.153 210 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 210 E C 1.986 178.326 176.600 -0.434 0.000 0.988 210 E CA 1.089 56.922 56.400 -0.945 0.000 0.811 210 E CB -0.358 28.534 29.700 -1.347 0.000 0.746 210 E HN 0.140 nan 8.360 nan 0.000 0.466 211 A N 2.725 125.416 122.820 -0.215 0.000 1.898 211 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 211 A C 2.391 179.956 177.584 -0.031 0.000 1.181 211 A CA 1.840 53.842 52.037 -0.058 0.000 0.620 211 A CB -0.677 18.312 19.000 -0.019 0.000 0.819 211 A HN 0.342 nan 8.150 nan 0.000 0.442 212 R N -0.038 120.420 120.500 -0.070 0.000 2.120 212 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 212 R C 1.528 177.809 176.300 -0.032 0.000 1.123 212 R CA 1.861 57.938 56.100 -0.039 0.000 0.975 212 R CB -0.329 29.940 30.300 -0.051 0.000 0.866 212 R HN 0.384 nan 8.270 nan 0.000 0.446 213 K N -0.232 120.111 120.400 -0.095 0.000 2.459 213 K HA 0.083 4.402 4.320 -0.000 0.000 0.193 213 K C 0.456 177.131 176.600 0.124 0.000 1.030 213 K CA 0.582 56.852 56.287 -0.027 0.000 1.026 213 K CB 0.431 32.818 32.500 -0.190 0.000 0.809 213 K HN 0.570 nan 8.250 nan 0.000 0.504 214 G N 1.200 110.064 108.800 0.107 0.000 2.165 214 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 214 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 214 G C -0.278 174.712 174.900 0.150 0.000 1.035 214 G CA -0.460 44.739 45.100 0.166 0.000 0.744 214 G HN 0.296 nan 8.290 nan 0.000 0.501 215 W N -1.123 119.992 121.300 -0.307 0.000 2.079 215 W HA 0.362 5.022 4.660 -0.000 0.000 0.354 215 W C 1.560 178.011 176.519 -0.113 0.000 1.302 215 W CA -0.130 56.934 57.345 -0.468 0.000 1.281 215 W CB 0.599 29.901 29.460 -0.264 0.000 1.165 215 W HN 0.436 nan 8.180 nan 0.000 0.603 216 C N 3.714 123.105 119.300 0.152 0.000 2.657 216 C HA 0.069 4.528 4.460 -0.000 0.000 0.420 216 C C 1.297 176.532 174.990 0.407 0.000 1.323 216 C CA -0.033 59.185 59.018 0.333 0.000 1.894 216 C CB -0.880 27.116 27.740 0.427 0.000 2.681 216 C HN 0.608 nan 8.230 nan 0.000 0.613 217 L N 5.278 126.701 121.223 0.334 0.000 2.685 217 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 217 L C 1.377 178.370 176.870 0.204 0.000 1.173 217 L CA 0.020 54.984 54.840 0.207 0.000 0.961 217 L CB -0.845 41.279 42.059 0.110 0.000 1.217 217 L HN 0.893 nan 8.230 nan 0.000 0.478 218 Y N 1.477 121.914 120.300 0.228 0.000 2.181 218 Y HA -0.306 4.244 4.550 -0.000 0.000 0.288 218 Y C 2.529 178.368 175.900 -0.102 0.000 1.146 218 Y CA 2.039 60.183 58.100 0.073 0.000 1.164 218 Y CB 0.236 38.778 38.460 0.138 0.000 0.982 218 Y HN 0.287 nan 8.280 nan 0.000 0.515 219 E N 0.042 120.188 120.200 -0.091 0.000 2.204 219 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 219 E C 1.431 177.944 176.600 -0.144 0.000 0.990 219 E CA 0.985 57.283 56.400 -0.170 0.000 0.821 219 E CB -0.236 29.407 29.700 -0.095 0.000 0.750 219 E HN 0.568 nan 8.360 nan 0.000 0.477 220 L N -0.592 120.559 121.223 -0.120 0.000 2.627 220 L HA 0.235 4.574 4.340 -0.000 0.000 0.232 220 L C 1.225 178.078 176.870 -0.027 0.000 1.150 220 L CA 0.402 55.179 54.840 -0.105 0.000 0.917 220 L CB 0.269 42.135 42.059 -0.321 0.000 1.104 220 L HN 0.368 nan 8.230 nan 0.000 0.445 221 G N -0.744 107.964 108.800 -0.152 0.000 2.159 221 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.227 221 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.227 221 G C 0.391 175.188 174.900 -0.172 0.000 0.986 221 G CA -0.085 44.906 45.100 -0.181 0.000 0.651 221 G HN 0.338 nan 8.290 nan 0.000 0.523 222 C N 1.710 120.934 119.300 -0.126 0.000 2.523 222 C HA 0.416 4.876 4.460 -0.000 0.000 0.406 222 C C 1.647 176.627 174.990 -0.016 0.000 1.449 222 C CA 0.436 59.440 59.018 -0.025 0.000 1.588 222 C CB 0.032 27.825 27.740 0.089 0.000 2.514 222 C HN 0.364 nan 8.230 nan 0.000 0.606 223 K N 4.353 124.762 120.400 0.015 0.000 2.437 223 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 223 K C 1.887 178.523 176.600 0.060 0.000 1.024 223 K CA 0.717 57.023 56.287 0.032 0.000 1.148 223 K CB -0.407 32.114 32.500 0.035 0.000 0.860 223 K HN 0.995 nan 8.250 nan 0.000 0.515 224 G N 2.820 111.681 108.800 0.102 0.000 2.505 224 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 224 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 224 G C -1.052 173.899 174.900 0.085 0.000 1.145 224 G CA 0.558 45.747 45.100 0.148 0.000 0.761 224 G HN 0.286 nan 8.290 nan 0.000 0.571 225 P HA 0.054 nan 4.420 nan 0.000 0.225 225 P C 1.076 178.359 177.300 -0.028 0.000 1.148 225 P CA 0.694 63.680 63.100 -0.191 0.000 0.779 225 P CB 0.215 31.713 31.700 -0.336 0.000 0.780 226 V N -2.155 117.769 119.914 0.017 0.000 3.159 226 V HA 0.153 4.273 4.120 -0.000 0.000 0.333 226 V C 0.294 176.405 176.094 0.029 0.000 1.424 226 V CA 0.354 62.669 62.300 0.025 0.000 1.125 226 V CB 0.291 32.131 31.823 0.029 0.000 1.075 226 V HN -0.010 nan 8.190 nan 0.000 0.482 227 T N 3.053 117.633 114.554 0.044 0.000 2.824 227 T HA 0.592 4.941 4.350 -0.000 0.000 0.282 227 T C -0.382 174.368 174.700 0.082 0.000 0.993 227 T CA -0.323 61.806 62.100 0.049 0.000 0.967 227 T CB 1.834 70.723 68.868 0.035 0.000 0.960 227 T HN -0.078 nan 8.240 nan 0.000 0.441 228 M N 3.665 123.334 119.600 0.115 0.000 2.129 228 M HA 0.519 4.999 4.480 -0.000 0.000 0.348 228 M C 0.004 176.471 176.300 0.278 0.000 1.116 228 M CA -0.398 55.007 55.300 0.175 0.000 1.022 228 M CB 0.165 32.889 32.600 0.208 0.000 1.599 228 M HN 0.752 nan 8.290 nan 0.000 0.449 229 N N 1.432 120.214 118.700 0.137 0.000 3.348 229 N HA 0.197 4.937 4.740 -0.000 0.000 0.233 229 N C -0.865 174.555 175.510 -0.149 0.000 1.440 229 N CA -0.502 52.552 53.050 0.007 0.000 0.887 229 N CB 1.625 40.168 38.487 0.093 0.000 1.410 229 N HN 0.795 nan 8.380 nan 0.000 0.502 230 N N -0.136 118.399 118.700 -0.275 0.000 2.321 230 N HA 0.181 4.921 4.740 -0.000 0.000 0.242 230 N C 0.386 175.646 175.510 -0.417 0.000 1.141 230 N CA -0.451 52.413 53.050 -0.310 0.000 0.864 230 N CB 0.046 38.362 38.487 -0.285 0.000 1.100 230 N HN 0.331 nan 8.380 nan 0.000 0.510 231 C N 0.946 120.006 119.300 -0.400 0.000 2.398 231 C HA -0.059 4.401 4.460 -0.000 0.000 0.276 231 C C -0.197 174.215 174.990 -0.963 0.000 1.222 231 C CA 0.723 59.408 59.018 -0.554 0.000 1.746 231 C CB -1.455 26.169 27.740 -0.194 0.000 2.039 231 C HN 0.465 nan 8.230 nan 0.000 0.470 232 P HA -0.099 nan 4.420 nan 0.000 0.223 232 P C 1.531 178.496 177.300 -0.558 0.000 1.151 232 P CA 1.387 63.783 63.100 -1.173 0.000 0.787 232 P CB -0.173 30.866 31.700 -1.101 0.000 0.788 233 K N -0.251 119.860 120.400 -0.482 0.000 2.078 233 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 233 K C 1.677 178.056 176.600 -0.368 0.000 1.043 233 K CA 1.041 57.118 56.287 -0.351 0.000 0.960 233 K CB -0.146 32.171 32.500 -0.305 0.000 0.761 233 K HN -0.081 nan 8.250 nan 0.000 0.448 234 I N 1.604 121.885 120.570 -0.482 0.000 2.703 234 I HA -0.019 4.151 4.170 -0.000 0.000 0.259 234 I C 0.469 176.303 176.117 -0.473 0.000 1.151 234 I CA 0.719 61.683 61.300 -0.560 0.000 1.470 234 I CB -0.868 36.655 38.000 -0.795 0.000 1.112 234 I HN 0.281 nan 8.210 nan 0.000 0.437 235 K N -0.384 119.728 120.400 -0.480 0.000 1.016 235 K HA -0.228 4.092 4.320 -0.000 0.000 0.786 235 K C -0.897 175.413 176.600 -0.483 0.000 1.947 235 K CA 0.761 56.871 56.287 -0.295 0.000 1.330 235 K CB -0.864 31.581 32.500 -0.092 0.000 2.468 235 K HN -0.026 nan 8.250 nan 0.000 0.366 236 F N 0.795 120.737 119.950 -0.012 0.000 2.508 236 F HA 0.329 4.856 4.527 -0.000 0.000 0.325 236 F C 0.878 176.656 175.800 -0.037 0.000 1.090 236 F CA -0.722 57.270 58.000 -0.013 0.000 0.945 236 F CB 1.458 40.478 39.000 0.034 0.000 1.156 236 F HN 0.555 nan 8.300 nan 0.000 0.463 237 N N 2.329 121.097 118.700 0.112 0.000 2.721 237 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 237 N C -0.116 175.335 175.510 -0.099 0.000 1.072 237 N CA 0.863 53.924 53.050 0.018 0.000 0.710 237 N CB -0.940 37.587 38.487 0.066 0.000 0.993 237 N HN 0.747 nan 8.380 nan 0.000 0.547 238 Q N -3.111 116.576 119.800 -0.189 0.000 2.461 238 Q HA -0.201 4.139 4.340 -0.000 0.000 0.264 238 Q C 0.862 176.777 176.000 -0.142 0.000 1.085 238 Q CA 1.994 57.635 55.803 -0.270 0.000 1.006 238 Q CB -2.016 26.402 28.738 -0.534 0.000 1.437 238 Q HN 0.674 nan 8.270 nan 0.000 0.514 239 T N -3.546 110.978 114.554 -0.050 0.000 3.172 239 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 239 T C -0.401 174.335 174.700 0.059 0.000 0.854 239 T CA 0.512 62.610 62.100 -0.003 0.000 0.848 239 T CB 0.295 69.161 68.868 -0.003 0.000 1.267 239 T HN 0.247 nan 8.240 nan 0.000 0.581 240 N N -0.606 118.167 118.700 0.121 0.000 3.020 240 N HA 0.590 5.330 4.740 -0.000 0.000 0.248 240 N C -2.360 173.370 175.510 0.366 0.000 1.480 240 N CA -0.399 52.763 53.050 0.187 0.000 0.874 240 N CB 1.821 40.380 38.487 0.119 0.000 1.433 240 N HN 0.250 nan 8.380 nan 0.000 0.530 241 W N 1.558 122.934 121.300 0.126 0.000 3.248 241 W HA 0.512 5.172 4.660 -0.000 0.000 0.311 241 W C -2.134 174.438 176.519 0.089 0.000 1.258 241 W CA -1.289 56.164 57.345 0.180 0.000 1.191 241 W CB 0.414 29.981 29.460 0.178 0.000 1.389 241 W HN 0.409 nan 8.180 nan 0.000 0.561 242 P HA -0.324 nan 4.420 nan 0.000 0.218 242 P C 1.626 178.533 177.300 -0.656 0.000 1.165 242 P CA 3.714 66.466 63.100 -0.580 0.000 0.922 242 P CB -0.195 31.218 31.700 -0.478 0.000 0.794 243 V N -1.840 117.321 119.914 -1.254 0.000 2.809 243 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 243 V C 1.600 177.470 176.094 -0.375 0.000 1.080 243 V CA 2.196 64.063 62.300 -0.722 0.000 1.102 243 V CB -1.270 30.180 31.823 -0.622 0.000 0.705 243 V HN -0.054 nan 8.190 nan 0.000 0.475 244 D N 1.171 121.377 120.400 -0.323 0.000 2.269 244 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 244 D C 1.903 178.198 176.300 -0.010 0.000 0.963 244 D CA 1.488 55.488 54.000 0.000 0.000 0.864 244 D CB -0.026 40.879 40.800 0.175 0.000 0.936 244 D HN 0.648 nan 8.370 nan 0.000 0.505 245 A N -0.769 122.010 122.820 -0.070 0.000 2.307 245 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 245 A C 1.687 179.273 177.584 0.004 0.000 1.228 245 A CA 0.781 52.802 52.037 -0.026 0.000 0.857 245 A CB -0.111 18.862 19.000 -0.046 0.000 0.897 245 A HN 0.190 nan 8.150 nan 0.000 0.495 246 G N -1.201 107.600 108.800 0.003 0.000 2.159 246 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 246 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 246 G C 0.072 175.065 174.900 0.156 0.000 0.977 246 G CA 0.404 45.552 45.100 0.080 0.000 0.652 246 G HN 0.821 nan 8.290 nan 0.000 0.531 247 H N 1.429 120.491 119.070 -0.012 0.000 2.492 247 H HA 0.506 5.062 4.556 -0.000 0.000 0.345 247 H C -2.332 172.983 175.328 -0.022 0.000 1.136 247 H CA -1.367 54.703 56.048 0.036 0.000 1.202 247 H CB 2.633 32.345 29.762 -0.084 0.000 1.524 247 H HN 0.153 nan 8.280 nan 0.000 0.506 248 P HA -0.043 nan 4.420 nan 0.000 0.270 248 P C 0.131 177.461 177.300 0.050 0.000 1.223 248 P CA -0.269 62.815 63.100 -0.026 0.000 0.785 248 P CB 0.937 32.588 31.700 -0.082 0.000 0.923 249 C N 3.679 122.982 119.300 0.005 0.000 2.644 249 C HA 0.231 4.691 4.460 -0.000 0.000 0.417 249 C C 1.994 176.954 174.990 -0.051 0.000 1.304 249 C CA -0.322 58.695 59.018 -0.001 0.000 2.035 249 C CB -1.861 25.930 27.740 0.086 0.000 2.673 249 C HN 0.609 nan 8.230 nan 0.000 0.602 250 I N 3.148 123.628 120.570 -0.150 0.000 3.976 250 I HA 0.376 4.546 4.170 -0.000 0.000 0.337 250 I C 1.255 177.287 176.117 -0.141 0.000 1.359 250 I CA 0.486 61.659 61.300 -0.212 0.000 1.098 250 I CB -0.616 36.988 38.000 -0.660 0.000 1.027 250 I HN 0.937 nan 8.210 nan 0.000 0.394 251 G N 2.479 111.165 108.800 -0.190 0.000 2.246 251 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.273 251 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.273 251 G C 0.872 175.343 174.900 -0.716 0.000 1.055 251 G CA 0.342 45.298 45.100 -0.239 0.000 0.851 251 G HN 0.860 nan 8.290 nan 0.000 0.500 252 C N -0.505 118.219 119.300 -0.960 0.000 2.430 252 C HA 0.303 4.763 4.460 -0.000 0.000 0.288 252 C C 2.646 177.139 174.990 -0.830 0.000 1.448 252 C CA 1.329 59.401 59.018 -1.576 0.000 1.784 252 C CB -1.019 26.181 27.740 -0.901 0.000 1.776 252 C HN 1.304 nan 8.230 nan 0.000 0.547 253 S N -0.926 114.563 115.700 -0.352 0.000 2.577 253 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 253 S C 0.020 174.663 174.600 0.071 0.000 0.962 253 S CA -0.101 58.080 58.200 -0.032 0.000 0.921 253 S CB -0.303 62.996 63.200 0.166 0.000 0.789 253 S HN 0.666 nan 8.310 nan 0.000 0.497 254 E N 2.170 122.347 120.200 -0.039 0.000 2.231 254 E HA 0.354 4.704 4.350 -0.000 0.000 0.277 254 E C -1.948 174.670 176.600 0.031 0.000 0.999 254 E CA -2.533 53.862 56.400 -0.009 0.000 0.827 254 E CB 1.069 30.751 29.700 -0.030 0.000 1.101 254 E HN -0.044 nan 8.360 nan 0.000 0.393 255 P HA -0.218 nan 4.420 nan 0.000 0.219 255 P C 0.127 177.409 177.300 -0.032 0.000 1.159 255 P CA 1.765 64.472 63.100 -0.655 0.000 0.944 255 P CB 0.264 31.500 31.700 -0.774 0.000 0.792 256 D N -2.868 117.542 120.400 0.018 0.000 2.957 256 D HA 0.127 4.767 4.640 -0.000 0.000 0.352 256 D C 0.882 177.238 176.300 0.093 0.000 1.352 256 D CA -0.497 53.555 54.000 0.087 0.000 0.831 256 D CB -0.681 40.139 40.800 0.033 0.000 1.147 256 D HN 0.018 nan 8.370 nan 0.000 0.467 257 F N -0.871 119.057 119.950 -0.037 0.000 2.192 257 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 257 F C 1.253 177.011 175.800 -0.070 0.000 1.079 257 F CA 0.840 58.777 58.000 -0.106 0.000 1.303 257 F CB -0.615 38.270 39.000 -0.192 0.000 1.024 257 F HN 0.107 nan 8.300 nan 0.000 0.494 258 W N 1.327 122.294 121.300 -0.554 0.000 2.350 258 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 258 W C 1.944 178.317 176.519 -0.243 0.000 1.215 258 W CA 1.250 58.346 57.345 -0.416 0.000 1.236 258 W CB -0.289 28.921 29.460 -0.417 0.000 1.130 258 W HN 0.115 nan 8.180 nan 0.000 0.541 259 D N -1.332 119.085 120.400 0.030 0.000 2.431 259 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 259 D C 2.123 178.399 176.300 -0.040 0.000 1.030 259 D CA 0.983 54.973 54.000 -0.017 0.000 0.897 259 D CB -0.302 40.499 40.800 0.002 0.000 1.058 259 D HN 0.090 nan 8.370 nan 0.000 0.500 260 A N 0.877 123.691 122.820 -0.011 0.000 1.930 260 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 260 A C 1.893 179.470 177.584 -0.012 0.000 1.176 260 A CA 0.912 52.946 52.037 -0.005 0.000 0.632 260 A CB -0.120 18.890 19.000 0.017 0.000 0.819 260 A HN 0.046 nan 8.150 nan 0.000 0.445 261 M N -0.214 119.391 119.600 0.008 0.000 2.495 261 M HA 0.143 4.622 4.480 -0.000 0.000 0.237 261 M C 0.473 176.670 176.300 -0.172 0.000 1.131 261 M CA 0.484 55.800 55.300 0.027 0.000 1.032 261 M CB -0.845 31.910 32.600 0.260 0.000 1.513 261 M HN 0.171 nan 8.290 nan 0.000 0.488 262 T N 2.479 116.835 114.554 -0.330 0.000 2.875 262 T HA 0.442 4.791 4.350 -0.000 0.000 0.284 262 T C -2.280 172.276 174.700 -0.241 0.000 0.995 262 T CA -1.234 60.555 62.100 -0.518 0.000 1.060 262 T CB 1.466 69.976 68.868 -0.597 0.000 0.967 262 T HN 0.013 nan 8.240 nan 0.000 0.476 263 P HA 0.156 nan 4.420 nan 0.000 0.267 263 P C 0.193 177.396 177.300 -0.161 0.000 1.205 263 P CA -0.174 62.823 63.100 -0.172 0.000 0.765 263 P CB 0.248 31.932 31.700 -0.027 0.000 0.828 264 F N 0.479 120.428 119.950 -0.002 0.000 2.216 264 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 264 F C 1.452 177.055 175.800 -0.329 0.000 1.085 264 F CA 1.303 59.196 58.000 -0.178 0.000 1.326 264 F CB -0.991 37.852 39.000 -0.263 0.000 1.027 264 F HN 0.413 nan 8.300 nan 0.000 0.497 265 Y N -0.357 120.058 120.300 0.192 0.000 2.495 265 Y HA 0.245 4.795 4.550 -0.000 0.000 0.293 265 Y C 0.435 176.339 175.900 0.007 0.000 1.186 265 Y CA -0.196 57.971 58.100 0.110 0.000 1.266 265 Y CB -0.542 38.006 38.460 0.147 0.000 1.101 265 Y HN 0.025 nan 8.280 nan 0.000 0.517 266 Q N 0.011 119.837 119.800 0.042 0.000 2.394 266 Q HA 0.433 4.773 4.340 -0.000 0.000 0.273 266 Q C -0.970 174.950 176.000 -0.134 0.000 1.089 266 Q CA -0.687 55.094 55.803 -0.037 0.000 0.812 266 Q CB 2.558 31.284 28.738 -0.020 0.000 1.353 266 Q HN 0.317 nan 8.270 nan 0.000 0.438 267 N N 0.000 118.581 118.700 -0.198 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.881 53.050 -0.282 0.000 0.885 267 N CB 0.000 38.018 38.487 -0.781 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667