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 2d31_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFSA AVSRPGRGEP RFIAMGYVDD TQFVRFDSDS ACPRMEPRAP DATA SEQUENCE WVEQEGPEYW EEETRNTKAH AQTDRMNLQT LRGYYNQSEA SSHTLQWMIG DATA SEQUENCE cDLGSDGRLL RGYEQYAYDG KDYLALNEDL RSWTAADTAA QISKRKCEAA DATA SEQUENCE NVAEQRRAYL EGTcVEWLHR YLENGKEMLQ RADPPKTHVT HHPVFXXXAT DATA SEQUENCE LRcWALGFYP AEIILTWQRD GEDQTQDVEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGXXEPL MLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.813 174.900 -0.144 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 S N -0.202 115.425 115.700 -0.120 0.000 2.646 2 S HA 0.611 5.080 4.470 -0.001 0.000 0.276 2 S C 0.218 174.740 174.600 -0.129 0.000 1.222 2 S CA -0.585 57.517 58.200 -0.163 0.000 1.014 2 S CB 1.009 64.164 63.200 -0.075 0.000 0.991 2 S HN 0.487 nan 8.310 nan 0.000 0.533 3 H N 0.550 119.607 119.070 -0.022 0.000 2.790 3 H HA 0.460 5.016 4.556 -0.001 0.000 0.358 3 H C -0.045 175.279 175.328 -0.006 0.000 1.103 3 H CA 0.302 56.338 56.048 -0.020 0.000 1.426 3 H CB 0.708 30.434 29.762 -0.062 0.000 1.424 3 H HN 0.586 nan 8.280 nan 0.000 0.599 4 S N 2.240 118.035 115.700 0.158 0.000 2.540 4 S HA 0.327 4.796 4.470 -0.001 0.000 0.275 4 S C -0.892 173.758 174.600 0.083 0.000 1.123 4 S CA -0.829 57.429 58.200 0.098 0.000 0.907 4 S CB 1.812 65.068 63.200 0.093 0.000 1.081 4 S HN 0.509 nan 8.310 nan 0.000 0.476 5 M N 3.326 122.953 119.600 0.045 0.000 2.364 5 M HA 0.587 5.066 4.480 -0.001 0.000 0.334 5 M C -1.408 174.841 176.300 -0.086 0.000 1.107 5 M CA -0.389 54.934 55.300 0.039 0.000 0.988 5 M CB 0.879 33.542 32.600 0.105 0.000 1.673 5 M HN 0.486 nan 8.290 nan 0.000 0.441 6 R N 4.232 124.609 120.500 -0.206 0.000 2.538 6 R HA 0.360 4.699 4.340 -0.001 0.000 0.292 6 R C -2.116 173.793 176.300 -0.651 0.000 1.008 6 R CA -0.538 55.275 56.100 -0.479 0.000 0.896 6 R CB 1.449 31.312 30.300 -0.728 0.000 1.187 6 R HN 0.718 nan 8.270 nan 0.000 0.440 7 Y N 2.176 122.205 120.300 -0.451 0.000 2.331 7 Y HA 0.458 5.008 4.550 -0.001 0.000 0.338 7 Y C -0.033 175.551 175.900 -0.527 0.000 0.992 7 Y CA -0.369 57.505 58.100 -0.377 0.000 1.121 7 Y CB 1.534 39.889 38.460 -0.176 0.000 1.184 7 Y HN 0.416 nan 8.280 nan 0.000 0.469 8 F N 1.808 121.764 119.950 0.009 0.000 2.482 8 F HA 0.551 5.077 4.527 -0.001 0.000 0.331 8 F C 0.157 175.985 175.800 0.047 0.000 1.115 8 F CA -0.757 57.222 58.000 -0.036 0.000 0.955 8 F CB 1.982 41.018 39.000 0.060 0.000 1.136 8 F HN 0.330 nan 8.300 nan 0.000 0.452 9 S N 2.478 118.358 115.700 0.299 0.000 2.549 9 S HA 0.898 5.367 4.470 -0.001 0.000 0.280 9 S C -1.431 173.195 174.600 0.043 0.000 1.109 9 S CA -0.426 57.862 58.200 0.147 0.000 0.905 9 S CB 1.680 65.181 63.200 0.502 0.000 1.081 9 S HN 0.816 nan 8.310 nan 0.000 0.477 10 A N 2.096 124.788 122.820 -0.213 0.000 2.455 10 A HA 0.884 5.204 4.320 -0.001 0.000 0.300 10 A C -0.813 176.711 177.584 -0.099 0.000 1.040 10 A CA -0.375 51.614 52.037 -0.080 0.000 0.697 10 A CB 1.484 20.455 19.000 -0.049 0.000 1.265 10 A HN 1.399 nan 8.150 nan 0.000 0.407 11 A N 1.635 124.539 122.820 0.140 0.000 2.311 11 A HA 0.679 4.998 4.320 -0.001 0.000 0.306 11 A C -0.972 176.709 177.584 0.161 0.000 1.189 11 A CA -0.442 51.757 52.037 0.271 0.000 0.791 11 A CB 0.928 20.178 19.000 0.415 0.000 1.172 11 A HN 1.302 nan 8.150 nan 0.000 0.481 12 V N 3.004 122.995 119.914 0.128 0.000 2.407 12 V HA 0.457 4.576 4.120 -0.001 0.000 0.291 12 V C 0.469 176.617 176.094 0.090 0.000 1.018 12 V CA -0.473 61.876 62.300 0.082 0.000 0.842 12 V CB 1.614 33.459 31.823 0.036 0.000 0.996 12 V HN 1.026 nan 8.190 nan 0.000 0.426 13 S N 5.198 120.956 115.700 0.097 0.000 2.545 13 S HA 0.526 4.996 4.470 -0.001 0.000 0.275 13 S C 0.038 174.671 174.600 0.056 0.000 1.299 13 S CA -0.818 57.436 58.200 0.090 0.000 1.048 13 S CB 0.579 63.850 63.200 0.119 0.000 0.938 13 S HN 0.826 nan 8.310 nan 0.000 0.496 14 R N 1.292 121.820 120.500 0.046 0.000 2.396 14 R HA 0.428 4.768 4.340 -0.001 0.000 0.292 14 R C -3.219 173.096 176.300 0.026 0.000 1.240 14 R CA -1.917 54.198 56.100 0.026 0.000 1.270 14 R CB -0.021 30.293 30.300 0.022 0.000 1.108 14 R HN 0.340 nan 8.270 nan 0.000 0.573 15 P HA 0.100 nan 4.420 nan 0.000 0.271 15 P C 0.882 178.193 177.300 0.018 0.000 1.216 15 P CA 0.797 63.914 63.100 0.029 0.000 0.771 15 P CB 1.326 33.046 31.700 0.032 0.000 0.864 16 G N 1.992 110.804 108.800 0.019 0.000 2.527 16 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 16 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 16 G C 0.996 175.904 174.900 0.012 0.000 1.177 16 G CA 0.462 45.570 45.100 0.013 0.000 0.695 16 G HN 0.699 nan 8.290 nan 0.000 0.517 17 R N 1.189 121.697 120.500 0.013 0.000 0.882 17 R HA 0.533 4.872 4.340 -0.001 0.000 0.048 17 R C 1.750 178.059 176.300 0.016 0.000 0.434 17 R CA 1.781 57.890 56.100 0.013 0.000 2.152 17 R CB -0.806 29.503 30.300 0.014 0.000 0.480 17 R HN 0.770 nan 8.270 nan 0.000 0.799 18 G N -1.018 107.794 108.800 0.020 0.000 3.039 18 G HA2 0.256 4.216 3.960 -0.001 0.000 0.159 18 G HA3 0.256 4.216 3.960 -0.001 0.000 0.159 18 G C -0.945 173.971 174.900 0.028 0.000 1.284 18 G CA -0.542 44.570 45.100 0.021 0.000 0.996 18 G HN 0.449 nan 8.290 nan 0.000 0.592 19 E N 1.181 121.399 120.200 0.030 0.000 2.437 19 E HA 0.130 4.479 4.350 -0.001 0.000 0.263 19 E C -2.007 174.626 176.600 0.056 0.000 1.030 19 E CA -0.966 55.456 56.400 0.037 0.000 0.934 19 E CB 0.387 30.107 29.700 0.033 0.000 0.943 19 E HN 0.032 nan 8.360 nan 0.000 0.444 20 P HA -0.021 nan 4.420 nan 0.000 0.265 20 P C 0.012 177.395 177.300 0.138 0.000 1.187 20 P CA 0.280 63.439 63.100 0.098 0.000 0.766 20 P CB 0.425 32.191 31.700 0.110 0.000 0.820 21 R N 2.796 123.379 120.500 0.138 0.000 2.491 21 R HA 0.339 4.679 4.340 -0.001 0.000 0.283 21 R C -1.204 175.261 176.300 0.275 0.000 1.072 21 R CA -0.091 56.106 56.100 0.162 0.000 1.048 21 R CB -0.020 30.336 30.300 0.095 0.000 0.983 21 R HN 0.405 nan 8.270 nan 0.000 0.450 22 F N 6.594 126.623 119.950 0.131 0.000 2.536 22 F HA 0.379 4.905 4.527 -0.001 0.000 0.322 22 F C -0.712 175.239 175.800 0.251 0.000 1.144 22 F CA -0.972 57.136 58.000 0.180 0.000 0.924 22 F CB 1.165 40.278 39.000 0.189 0.000 1.181 22 F HN 0.429 nan 8.300 nan 0.000 0.438 23 I N 3.613 124.038 120.570 -0.241 0.000 2.389 23 I HA 0.906 5.075 4.170 -0.001 0.000 0.288 23 I C -1.007 174.938 176.117 -0.288 0.000 0.999 23 I CA -0.687 60.547 61.300 -0.110 0.000 1.129 23 I CB 1.571 39.541 38.000 -0.051 0.000 1.288 23 I HN 0.593 nan 8.210 nan 0.000 0.444 24 A N 8.473 131.274 122.820 -0.031 0.000 2.355 24 A HA 1.002 5.321 4.320 -0.001 0.000 0.324 24 A C -0.321 177.323 177.584 0.100 0.000 1.117 24 A CA -0.652 51.397 52.037 0.020 0.000 0.785 24 A CB 1.776 20.813 19.000 0.061 0.000 1.254 24 A HN 0.858 nan 8.150 nan 0.000 0.453 25 M N 1.079 120.747 119.600 0.113 0.000 2.520 25 M HA 0.683 5.162 4.480 -0.001 0.000 0.280 25 M C -0.486 175.714 176.300 -0.167 0.000 1.232 25 M CA -0.414 54.863 55.300 -0.039 0.000 0.892 25 M CB 0.881 33.430 32.600 -0.085 0.000 1.728 25 M HN 0.948 nan 8.290 nan 0.000 0.475 26 G N 1.441 109.855 108.800 -0.644 0.000 2.452 26 G HA2 0.729 4.688 3.960 -0.001 0.000 0.324 26 G HA3 0.729 4.688 3.960 -0.001 0.000 0.324 26 G C -2.283 171.958 174.900 -1.098 0.000 1.214 26 G CA -0.382 44.036 45.100 -1.136 0.000 0.947 26 G HN 0.640 nan 8.290 nan 0.000 0.478 27 Y N 0.695 120.798 120.300 -0.329 0.000 2.361 27 Y HA 0.420 4.969 4.550 -0.001 0.000 0.337 27 Y C -0.028 176.042 175.900 0.284 0.000 0.965 27 Y CA -0.840 57.317 58.100 0.094 0.000 1.091 27 Y CB 2.683 41.160 38.460 0.028 0.000 1.182 27 Y HN 0.335 nan 8.280 nan 0.000 0.450 28 V N 4.764 125.013 119.914 0.558 0.000 2.383 28 V HA 0.174 4.293 4.120 -0.001 0.000 0.275 28 V C 0.099 176.389 176.094 0.325 0.000 1.036 28 V CA -0.396 62.078 62.300 0.290 0.000 0.889 28 V CB 0.738 32.620 31.823 0.099 0.000 0.985 28 V HN 0.957 nan 8.190 nan 0.000 0.459 29 D N 3.496 124.044 120.400 0.245 0.000 3.899 29 D HA -0.243 4.397 4.640 -0.001 0.000 0.146 29 D C 0.569 177.030 176.300 0.268 0.000 0.820 29 D CA 1.994 56.137 54.000 0.238 0.000 1.056 29 D CB -0.319 40.652 40.800 0.285 0.000 0.474 29 D HN 0.743 nan 8.370 nan 0.000 0.457 30 D N 0.700 121.289 120.400 0.316 0.000 2.587 30 D HA 0.212 4.851 4.640 -0.001 0.000 0.233 30 D C -0.439 176.220 176.300 0.598 0.000 1.213 30 D CA 0.357 54.569 54.000 0.354 0.000 0.827 30 D CB 0.259 41.174 40.800 0.191 0.000 1.006 30 D HN 0.039 nan 8.370 nan 0.000 0.490 31 T N 0.626 115.564 114.554 0.641 0.000 2.906 31 T HA 0.162 4.512 4.350 -0.001 0.000 0.302 31 T C -0.153 174.846 174.700 0.497 0.000 1.002 31 T CA -0.598 61.866 62.100 0.606 0.000 0.988 31 T CB 2.367 71.646 68.868 0.685 0.000 0.972 31 T HN -0.054 nan 8.240 nan 0.000 0.447 32 Q N 2.666 122.610 119.800 0.240 0.000 2.286 32 Q HA 0.256 4.595 4.340 -0.001 0.000 0.267 32 Q C 0.010 175.924 176.000 -0.143 0.000 1.028 32 Q CA -0.081 55.513 55.803 -0.347 0.000 0.901 32 Q CB 0.237 28.725 28.738 -0.415 0.000 1.183 32 Q HN 0.828 nan 8.270 nan 0.000 0.392 33 F N 2.548 122.323 119.950 -0.291 0.000 2.706 33 F HA 0.511 5.038 4.527 -0.001 0.000 0.308 33 F C -0.494 175.185 175.800 -0.202 0.000 1.095 33 F CA -0.506 57.310 58.000 -0.307 0.000 1.244 33 F CB 0.703 39.532 39.000 -0.286 0.000 1.063 33 F HN 0.247 nan 8.300 nan 0.000 0.582 34 V N 0.872 120.437 119.914 -0.581 0.000 3.077 34 V HA 0.606 4.725 4.120 -0.001 0.000 0.299 34 V C -1.531 174.419 176.094 -0.241 0.000 1.276 34 V CA -0.732 61.392 62.300 -0.294 0.000 0.993 34 V CB 2.510 34.185 31.823 -0.247 0.000 1.076 34 V HN 0.325 nan 8.190 nan 0.000 0.434 35 R N 3.238 123.707 120.500 -0.051 0.000 2.643 35 R HA 0.600 4.939 4.340 -0.001 0.000 0.269 35 R C -2.357 174.013 176.300 0.117 0.000 1.037 35 R CA -0.499 55.598 56.100 -0.005 0.000 0.894 35 R CB 2.292 32.558 30.300 -0.057 0.000 1.238 35 R HN 0.649 nan 8.270 nan 0.000 0.459 36 F N 1.894 121.837 119.950 -0.012 0.000 2.556 36 F HA 0.439 4.966 4.527 -0.001 0.000 0.314 36 F C -1.308 174.506 175.800 0.023 0.000 1.106 36 F CA -0.433 57.582 58.000 0.025 0.000 0.911 36 F CB 1.901 40.944 39.000 0.073 0.000 1.190 36 F HN 0.378 nan 8.300 nan 0.000 0.448 37 D N 2.300 122.359 120.400 -0.569 0.000 2.855 37 D HA 0.183 4.822 4.640 -0.001 0.000 0.241 37 D C 0.291 176.314 176.300 -0.460 0.000 1.277 37 D CA -0.154 53.669 54.000 -0.296 0.000 0.918 37 D CB 2.088 42.790 40.800 -0.164 0.000 1.462 37 D HN 0.491 nan 8.370 nan 0.000 0.559 38 S N 2.047 117.702 115.700 -0.074 0.000 2.469 38 S HA -0.120 4.350 4.470 -0.001 0.000 0.238 38 S C 1.055 175.630 174.600 -0.041 0.000 0.998 38 S CA 0.647 58.853 58.200 0.009 0.000 0.957 38 S CB 0.174 63.512 63.200 0.230 0.000 0.764 38 S HN 0.482 nan 8.310 nan 0.000 0.514 39 D N 2.100 122.471 120.400 -0.048 0.000 2.289 39 D HA 0.051 4.691 4.640 -0.001 0.000 0.207 39 D C 0.638 176.894 176.300 -0.074 0.000 0.966 39 D CA 0.490 54.465 54.000 -0.041 0.000 0.868 39 D CB 0.036 40.824 40.800 -0.020 0.000 0.943 39 D HN 0.579 nan 8.370 nan 0.000 0.514 40 S N 0.327 115.950 115.700 -0.127 0.000 2.572 40 S HA 0.331 4.800 4.470 -0.001 0.000 0.279 40 S C 1.419 175.952 174.600 -0.112 0.000 1.341 40 S CA -0.209 57.914 58.200 -0.128 0.000 1.043 40 S CB 1.902 64.997 63.200 -0.174 0.000 0.887 40 S HN 0.134 nan 8.310 nan 0.000 0.516 41 A N 1.064 123.833 122.820 -0.084 0.000 1.986 41 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 41 A C 1.408 178.953 177.584 -0.066 0.000 1.171 41 A CA 1.423 53.422 52.037 -0.063 0.000 0.640 41 A CB -0.911 18.058 19.000 -0.053 0.000 0.811 41 A HN 1.196 nan 8.150 nan 0.000 0.451 42 C N 0.858 120.105 119.300 -0.088 0.000 2.647 42 C HA 0.609 5.068 4.460 -0.001 0.000 0.273 42 C C -3.084 171.823 174.990 -0.138 0.000 1.088 42 C CA -2.813 56.155 59.018 -0.083 0.000 1.529 42 C CB 0.018 27.719 27.740 -0.065 0.000 1.810 42 C HN 0.263 nan 8.230 nan 0.000 0.422 43 P HA 0.279 nan 4.420 nan 0.000 0.270 43 P C -0.530 176.627 177.300 -0.238 0.000 1.242 43 P CA 0.642 63.506 63.100 -0.392 0.000 0.768 43 P CB 0.227 31.759 31.700 -0.280 0.000 0.820 44 R N 4.061 124.374 120.500 -0.311 0.000 2.736 44 R HA 0.306 4.645 4.340 -0.001 0.000 0.250 44 R C -1.341 175.053 176.300 0.156 0.000 1.098 44 R CA -0.909 55.250 56.100 0.099 0.000 0.978 44 R CB 0.790 31.115 30.300 0.041 0.000 1.263 44 R HN 0.370 nan 8.270 nan 0.000 0.460 45 M N 3.729 123.573 119.600 0.406 0.000 2.251 45 M HA 0.089 4.568 4.480 -0.001 0.000 0.343 45 M C -0.392 176.053 176.300 0.241 0.000 1.245 45 M CA 1.308 56.829 55.300 0.368 0.000 1.061 45 M CB 0.335 33.147 32.600 0.353 0.000 1.723 45 M HN 0.562 nan 8.290 nan 0.000 0.449 46 E N 5.108 125.404 120.200 0.160 0.000 2.401 46 E HA 0.595 4.945 4.350 -0.001 0.000 0.280 46 E C -3.099 173.471 176.600 -0.051 0.000 1.039 46 E CA -2.013 54.297 56.400 -0.150 0.000 0.814 46 E CB 1.277 30.836 29.700 -0.234 0.000 1.275 46 E HN 0.340 nan 8.360 nan 0.000 0.448 47 P HA 0.232 nan 4.420 nan 0.000 0.274 47 P C -0.633 176.624 177.300 -0.072 0.000 1.231 47 P CA -0.432 62.683 63.100 0.025 0.000 0.790 47 P CB 0.816 32.489 31.700 -0.045 0.000 0.951 48 R N 0.434 120.876 120.500 -0.096 0.000 2.582 48 R HA 0.564 4.904 4.340 -0.001 0.000 0.453 48 R C -0.770 175.379 176.300 -0.251 0.000 0.969 48 R CA -0.027 55.980 56.100 -0.155 0.000 1.113 48 R CB 0.750 30.961 30.300 -0.148 0.000 1.507 48 R HN 0.624 nan 8.270 nan 0.000 0.587 49 A N 0.123 122.706 122.820 -0.395 0.000 2.566 49 A HA 0.446 4.765 4.320 -0.001 0.000 0.297 49 A C -2.449 174.737 177.584 -0.664 0.000 1.059 49 A CA -1.166 50.418 52.037 -0.756 0.000 0.691 49 A CB 1.350 19.350 19.000 -1.666 0.000 1.282 49 A HN -0.061 nan 8.150 nan 0.000 0.401 50 P HA -0.166 nan 4.420 nan 0.000 0.215 50 P C 1.314 178.589 177.300 -0.042 0.000 1.153 50 P CA 2.055 65.082 63.100 -0.122 0.000 0.853 50 P CB -0.294 31.415 31.700 0.016 0.000 0.788 51 W N 0.056 121.377 121.300 0.035 0.000 2.480 51 W HA -0.001 4.659 4.660 -0.000 0.000 0.257 51 W C 1.143 177.694 176.519 0.052 0.000 1.235 51 W CA 0.370 57.732 57.345 0.027 0.000 1.218 51 W CB -1.731 27.723 29.460 -0.009 0.000 1.131 51 W HN -0.266 nan 8.180 nan 0.000 0.606 52 V N 0.798 120.615 119.914 -0.162 0.000 3.125 52 V HA -0.076 4.043 4.120 -0.001 0.000 0.249 52 V C 2.103 178.362 176.094 0.275 0.000 1.113 52 V CA 1.347 63.658 62.300 0.019 0.000 1.106 52 V CB -0.421 31.376 31.823 -0.042 0.000 0.768 52 V HN 0.035 nan 8.190 nan 0.000 0.468 53 E N 0.524 120.857 120.200 0.222 0.000 2.187 53 E HA -0.330 4.019 4.350 -0.001 0.000 0.199 53 E C 2.203 178.978 176.600 0.290 0.000 1.004 53 E CA 1.696 58.255 56.400 0.265 0.000 0.813 53 E CB -0.215 29.538 29.700 0.088 0.000 0.736 53 E HN 0.649 nan 8.360 nan 0.000 0.468 54 Q N 0.917 120.840 119.800 0.205 0.000 2.135 54 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 54 Q C 0.095 176.189 176.000 0.157 0.000 0.981 54 Q CA 0.870 56.769 55.803 0.160 0.000 0.856 54 Q CB 0.094 28.913 28.738 0.135 0.000 0.902 54 Q HN 0.173 nan 8.270 nan 0.000 0.425 55 E N 0.742 121.013 120.200 0.118 0.000 2.436 55 E HA 0.081 4.431 4.350 -0.001 0.000 0.262 55 E C 0.059 176.762 176.600 0.171 0.000 1.063 55 E CA 0.594 56.955 56.400 -0.065 0.000 0.944 55 E CB 0.297 29.567 29.700 -0.716 0.000 0.950 55 E HN 0.383 nan 8.360 nan 0.000 0.444 56 G N 1.807 110.689 108.800 0.137 0.000 2.616 56 G HA2 0.192 4.152 3.960 -0.001 0.000 0.268 56 G HA3 0.192 4.152 3.960 -0.001 0.000 0.268 56 G C -1.687 173.479 174.900 0.444 0.000 1.213 56 G CA -0.928 44.332 45.100 0.267 0.000 0.926 56 G HN 0.283 nan 8.290 nan 0.000 0.523 57 P HA -0.039 nan 4.420 nan 0.000 0.216 57 P C 1.671 179.175 177.300 0.341 0.000 1.153 57 P CA 0.705 64.058 63.100 0.421 0.000 0.844 57 P CB 0.316 32.159 31.700 0.238 0.000 0.787 58 E N -1.233 119.110 120.200 0.239 0.000 2.153 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 58 E C 1.947 178.642 176.600 0.158 0.000 0.988 58 E CA 1.020 57.524 56.400 0.173 0.000 0.811 58 E CB -0.821 28.962 29.700 0.139 0.000 0.746 58 E HN 0.355 nan 8.360 nan 0.000 0.466 59 Y N -0.430 119.897 120.300 0.045 0.000 2.145 59 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 59 Y C 2.012 177.837 175.900 -0.126 0.000 1.145 59 Y CA 2.004 60.052 58.100 -0.088 0.000 1.148 59 Y CB -0.674 37.672 38.460 -0.190 0.000 0.981 59 Y HN 0.004 nan 8.280 nan 0.000 0.507 60 W N 0.609 121.989 121.300 0.134 0.000 2.354 60 W HA -0.146 4.513 4.660 -0.001 0.000 0.315 60 W C 2.527 179.018 176.519 -0.046 0.000 1.206 60 W CA 1.344 58.700 57.345 0.020 0.000 1.290 60 W CB -0.755 28.788 29.460 0.138 0.000 1.152 60 W HN 0.060 nan 8.180 nan 0.000 0.489 61 E N 0.883 121.227 120.200 0.239 0.000 2.147 61 E HA -0.237 4.113 4.350 -0.001 0.000 0.199 61 E C 1.825 178.445 176.600 0.035 0.000 1.005 61 E CA 1.779 58.255 56.400 0.126 0.000 0.810 61 E CB -0.265 29.502 29.700 0.112 0.000 0.736 61 E HN 0.135 nan 8.360 nan 0.000 0.460 62 E N 0.000 120.178 120.200 -0.037 0.000 2.051 62 E HA -0.102 4.247 4.350 -0.001 0.000 0.189 62 E C 2.056 178.549 176.600 -0.178 0.000 0.979 62 E CA 0.816 57.155 56.400 -0.101 0.000 0.803 62 E CB -0.306 29.334 29.700 -0.100 0.000 0.761 62 E HN 0.200 nan 8.360 nan 0.000 0.451 63 E N 0.309 120.318 120.200 -0.318 0.000 2.070 63 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 63 E C 2.107 178.622 176.600 -0.143 0.000 1.004 63 E CA 1.577 57.784 56.400 -0.323 0.000 0.805 63 E CB -0.687 28.716 29.700 -0.494 0.000 0.744 63 E HN 0.155 nan 8.360 nan 0.000 0.451 64 T N -0.485 114.060 114.554 -0.015 0.000 2.708 64 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 64 T C 1.946 176.645 174.700 -0.002 0.000 1.037 64 T CA 1.602 63.748 62.100 0.076 0.000 1.146 64 T CB -0.165 68.819 68.868 0.193 0.000 0.865 64 T HN 0.088 nan 8.240 nan 0.000 0.435 65 R N 0.311 120.805 120.500 -0.010 0.000 2.117 65 R HA -0.086 4.253 4.340 -0.001 0.000 0.243 65 R C 2.231 178.485 176.300 -0.078 0.000 1.143 65 R CA 2.022 58.103 56.100 -0.031 0.000 0.968 65 R CB -0.304 29.983 30.300 -0.023 0.000 0.863 65 R HN 0.560 nan 8.270 nan 0.000 0.444 66 N N -1.246 117.391 118.700 -0.105 0.000 2.173 66 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 66 N C 1.712 177.158 175.510 -0.107 0.000 1.025 66 N CA 1.515 54.501 53.050 -0.106 0.000 0.852 66 N CB -0.013 38.401 38.487 -0.122 0.000 0.998 66 N HN 0.294 nan 8.380 nan 0.000 0.427 67 T N -0.345 114.079 114.554 -0.216 0.000 2.915 67 T HA -0.064 4.286 4.350 -0.001 0.000 0.269 67 T C 1.696 176.139 174.700 -0.428 0.000 1.071 67 T CA 1.013 62.910 62.100 -0.339 0.000 1.132 67 T CB -0.052 68.534 68.868 -0.471 0.000 0.878 67 T HN 0.027 nan 8.240 nan 0.000 0.479 68 K N 0.417 120.583 120.400 -0.390 0.000 2.211 68 K HA 0.185 4.504 4.320 -0.001 0.000 0.203 68 K C 2.366 178.829 176.600 -0.228 0.000 1.050 68 K CA 0.978 57.082 56.287 -0.306 0.000 0.945 68 K CB -0.351 32.092 32.500 -0.095 0.000 0.732 68 K HN 0.501 nan 8.250 nan 0.000 0.451 69 A N -0.249 122.460 122.820 -0.186 0.000 2.123 69 A HA -0.066 4.254 4.320 -0.001 0.000 0.214 69 A C 1.561 178.991 177.584 -0.257 0.000 1.152 69 A CA 0.637 52.562 52.037 -0.186 0.000 0.728 69 A CB -0.411 18.500 19.000 -0.149 0.000 0.814 69 A HN 0.297 nan 8.150 nan 0.000 0.464 70 H N -0.314 118.525 119.070 -0.386 0.000 2.299 70 H HA -0.081 4.474 4.556 -0.001 0.000 0.302 70 H C 2.619 177.511 175.328 -0.727 0.000 1.078 70 H CA 1.462 57.234 56.048 -0.461 0.000 1.323 70 H CB -0.071 29.482 29.762 -0.349 0.000 1.381 70 H HN 0.516 nan 8.280 nan 0.000 0.498 71 A N 1.386 123.632 122.820 -0.957 0.000 1.917 71 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 71 A C 2.360 179.595 177.584 -0.582 0.000 1.182 71 A CA 1.649 52.917 52.037 -1.282 0.000 0.633 71 A CB -0.402 18.108 19.000 -0.817 0.000 0.819 71 A HN 0.444 nan 8.150 nan 0.000 0.448 72 Q N -0.591 118.984 119.800 -0.374 0.000 2.084 72 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 72 Q C 2.217 178.083 176.000 -0.223 0.000 0.978 72 Q CA 2.079 57.742 55.803 -0.233 0.000 0.844 72 Q CB -1.114 27.517 28.738 -0.178 0.000 0.898 72 Q HN 0.732 nan 8.270 nan 0.000 0.426 73 T N 1.758 116.152 114.554 -0.267 0.000 2.746 73 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 73 T C 1.341 175.927 174.700 -0.190 0.000 1.039 73 T CA 1.417 63.377 62.100 -0.232 0.000 1.142 73 T CB -0.186 68.508 68.868 -0.289 0.000 0.866 73 T HN 0.172 nan 8.240 nan 0.000 0.444 74 D N 0.721 120.994 120.400 -0.212 0.000 2.224 74 D HA 0.033 4.673 4.640 -0.001 0.000 0.205 74 D C 2.367 178.638 176.300 -0.048 0.000 0.965 74 D CA 0.577 54.529 54.000 -0.079 0.000 0.852 74 D CB -0.120 40.706 40.800 0.043 0.000 0.947 74 D HN 0.287 nan 8.370 nan 0.000 0.494 75 R N -0.209 120.230 120.500 -0.100 0.000 2.080 75 R HA -0.093 4.246 4.340 -0.001 0.000 0.236 75 R C 2.179 178.444 176.300 -0.058 0.000 1.137 75 R CA 1.188 57.255 56.100 -0.054 0.000 0.943 75 R CB -0.215 30.043 30.300 -0.070 0.000 0.846 75 R HN 0.071 nan 8.270 nan 0.000 0.431 76 M N 0.591 120.137 119.600 -0.089 0.000 2.229 76 M HA -0.093 4.387 4.480 -0.001 0.000 0.264 76 M C 1.482 177.714 176.300 -0.114 0.000 1.063 76 M CA 1.459 56.702 55.300 -0.095 0.000 1.114 76 M CB -0.117 32.419 32.600 -0.107 0.000 1.387 76 M HN 0.038 nan 8.290 nan 0.000 0.420 77 N N -0.115 118.516 118.700 -0.115 0.000 2.188 77 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 77 N C 1.637 177.059 175.510 -0.148 0.000 1.018 77 N CA 1.212 54.177 53.050 -0.142 0.000 0.858 77 N CB -0.334 38.093 38.487 -0.100 0.000 0.989 77 N HN 0.374 nan 8.380 nan 0.000 0.426 78 L N 1.174 122.360 121.223 -0.061 0.000 2.042 78 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 78 L C 2.379 179.201 176.870 -0.079 0.000 1.076 78 L CA 1.062 55.893 54.840 -0.016 0.000 0.749 78 L CB -0.371 41.722 42.059 0.058 0.000 0.893 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 Q N -0.695 119.052 119.800 -0.088 0.000 2.016 79 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 79 Q C 2.188 178.090 176.000 -0.163 0.000 0.978 79 Q CA 1.987 57.736 55.803 -0.090 0.000 0.833 79 Q CB -0.926 27.772 28.738 -0.066 0.000 0.895 79 Q HN 0.444 nan 8.270 nan 0.000 0.427 80 T N 2.884 117.297 114.554 -0.234 0.000 2.635 80 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 80 T C 1.969 176.239 174.700 -0.717 0.000 1.040 80 T CA 0.982 62.840 62.100 -0.404 0.000 1.156 80 T CB -0.228 68.387 68.868 -0.423 0.000 0.863 80 T HN 0.121 nan 8.240 nan 0.000 0.430 81 L N 1.283 122.118 121.223 -0.646 0.000 2.079 81 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 81 L C 2.764 179.405 176.870 -0.383 0.000 1.081 81 L CA 1.819 56.243 54.840 -0.693 0.000 0.752 81 L CB -0.872 40.724 42.059 -0.772 0.000 0.896 81 L HN 0.454 nan 8.230 nan 0.000 0.433 82 R N -0.088 120.272 120.500 -0.234 0.000 2.189 82 R HA -0.043 4.296 4.340 -0.001 0.000 0.218 82 R C 1.969 178.261 176.300 -0.013 0.000 1.074 82 R CA 1.239 57.280 56.100 -0.098 0.000 0.991 82 R CB -0.462 29.782 30.300 -0.093 0.000 0.883 82 R HN 0.210 nan 8.270 nan 0.000 0.457 83 G N -0.412 108.361 108.800 -0.044 0.000 2.603 83 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.214 83 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.214 83 G C 0.948 175.937 174.900 0.148 0.000 1.140 83 G CA -0.047 45.080 45.100 0.044 0.000 0.800 83 G HN 0.335 nan 8.290 nan 0.000 0.533 84 Y N -0.748 119.467 120.300 -0.141 0.000 2.153 84 Y HA -0.054 4.495 4.550 -0.001 0.000 0.289 84 Y C 2.131 177.877 175.900 -0.258 0.000 1.127 84 Y CA 0.593 58.537 58.100 -0.259 0.000 1.131 84 Y CB 0.006 38.200 38.460 -0.443 0.000 0.995 84 Y HN 0.180 nan 8.280 nan 0.000 0.505 85 Y N 0.472 120.842 120.300 0.115 0.000 2.502 85 Y HA 0.028 4.577 4.550 -0.001 0.000 0.295 85 Y C -0.142 175.795 175.900 0.063 0.000 1.193 85 Y CA -0.050 58.096 58.100 0.076 0.000 1.295 85 Y CB -0.779 37.721 38.460 0.067 0.000 1.059 85 Y HN 0.189 nan 8.280 nan 0.000 0.514 86 N N 1.628 120.424 118.700 0.160 0.000 2.573 86 N HA -0.229 4.510 4.740 -0.001 0.000 0.280 86 N C -1.247 174.335 175.510 0.119 0.000 1.187 86 N CA 0.157 53.273 53.050 0.110 0.000 0.717 86 N CB -1.012 37.524 38.487 0.083 0.000 0.899 86 N HN 0.466 nan 8.380 nan 0.000 0.546 87 Q N 0.595 120.460 119.800 0.109 0.000 2.292 87 Q HA 0.362 4.701 4.340 -0.001 0.000 0.270 87 Q C -0.257 175.808 176.000 0.108 0.000 1.024 87 Q CA -0.833 55.044 55.803 0.123 0.000 0.768 87 Q CB 1.839 30.652 28.738 0.124 0.000 1.250 87 Q HN 0.555 nan 8.270 nan 0.000 0.447 88 S N 1.434 117.199 115.700 0.110 0.000 2.558 88 S HA -0.060 4.410 4.470 -0.001 0.000 0.287 88 S C 0.830 175.495 174.600 0.108 0.000 1.321 88 S CA -0.236 58.018 58.200 0.090 0.000 1.048 88 S CB 0.569 63.813 63.200 0.074 0.000 0.844 88 S HN 0.668 nan 8.310 nan 0.000 0.512 89 E N 1.320 121.567 120.200 0.079 0.000 2.335 89 E HA 0.145 4.495 4.350 -0.001 0.000 0.191 89 E C 0.854 177.499 176.600 0.075 0.000 1.150 89 E CA 0.562 57.008 56.400 0.078 0.000 1.001 89 E CB -0.739 28.992 29.700 0.051 0.000 1.127 89 E HN 0.768 nan 8.360 nan 0.000 0.462 90 A N 0.097 122.965 122.820 0.079 0.000 2.138 90 A HA 0.149 4.469 4.320 -0.001 0.000 0.203 90 A C 1.215 178.813 177.584 0.024 0.000 1.286 90 A CA 0.011 52.076 52.037 0.046 0.000 0.929 90 A CB 0.462 19.482 19.000 0.033 0.000 0.975 90 A HN 0.196 nan 8.150 nan 0.000 0.480 91 S N 0.189 115.904 115.700 0.025 0.000 2.610 91 S HA 0.451 4.920 4.470 -0.001 0.000 0.273 91 S C 0.480 174.965 174.600 -0.191 0.000 1.274 91 S CA 0.113 58.250 58.200 -0.106 0.000 1.023 91 S CB 0.766 63.860 63.200 -0.177 0.000 0.962 91 S HN 0.540 nan 8.310 nan 0.000 0.523 92 S N 1.882 117.434 115.700 -0.246 0.000 2.580 92 S HA 0.397 4.866 4.470 -0.001 0.000 0.274 92 S C -0.971 173.356 174.600 -0.454 0.000 1.329 92 S CA -0.091 57.982 58.200 -0.212 0.000 1.036 92 S CB -0.015 63.111 63.200 -0.124 0.000 0.919 92 S HN 0.823 nan 8.310 nan 0.000 0.515 93 H N 0.202 119.245 119.070 -0.045 0.000 2.961 93 H HA 0.549 5.104 4.556 -0.001 0.000 0.371 93 H C -0.650 174.621 175.328 -0.095 0.000 1.190 93 H CA -0.626 55.355 56.048 -0.111 0.000 1.138 93 H CB 2.141 31.865 29.762 -0.065 0.000 1.816 93 H HN 0.640 nan 8.280 nan 0.000 0.551 94 T N 2.148 116.677 114.554 -0.042 0.000 2.881 94 T HA 0.462 4.811 4.350 -0.001 0.000 0.291 94 T C -1.656 173.029 174.700 -0.024 0.000 0.990 94 T CA -0.709 61.378 62.100 -0.023 0.000 0.976 94 T CB 0.560 69.402 68.868 -0.043 0.000 0.970 94 T HN 0.365 nan 8.240 nan 0.000 0.438 95 L N 6.126 127.417 121.223 0.113 0.000 2.298 95 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 95 L C -0.258 176.740 176.870 0.212 0.000 1.013 95 L CA -0.179 54.784 54.840 0.206 0.000 0.824 95 L CB 1.296 43.511 42.059 0.261 0.000 1.221 95 L HN 0.759 nan 8.230 nan 0.000 0.418 96 Q N 3.606 123.533 119.800 0.212 0.000 2.351 96 Q HA 0.553 4.892 4.340 -0.001 0.000 0.273 96 Q C -1.556 174.618 176.000 0.290 0.000 1.077 96 Q CA -0.889 55.039 55.803 0.209 0.000 0.843 96 Q CB 2.508 31.303 28.738 0.096 0.000 1.367 96 Q HN 0.686 nan 8.270 nan 0.000 0.449 97 W N 3.278 124.591 121.300 0.022 0.000 3.217 97 W HA 0.614 5.274 4.660 -0.001 0.000 0.323 97 W C -2.050 174.512 176.519 0.070 0.000 1.216 97 W CA -0.807 56.469 57.345 -0.115 0.000 1.194 97 W CB 1.928 31.178 29.460 -0.349 0.000 1.397 97 W HN 0.883 nan 8.180 nan 0.000 0.537 98 M N 6.930 125.947 119.600 -0.972 0.000 2.465 98 M HA 0.730 5.209 4.480 -0.001 0.000 0.284 98 M C -2.384 173.331 176.300 -0.975 0.000 1.212 98 M CA -0.973 53.821 55.300 -0.843 0.000 0.910 98 M CB 2.626 35.256 32.600 0.049 0.000 1.725 98 M HN 0.569 nan 8.290 nan 0.000 0.477 99 I N 1.331 121.407 120.570 -0.823 0.000 2.656 99 I HA 0.922 5.091 4.170 -0.001 0.000 0.292 99 I C -1.192 174.687 176.117 -0.397 0.000 1.144 99 I CA -0.148 60.887 61.300 -0.441 0.000 1.038 99 I CB 2.352 40.263 38.000 -0.149 0.000 1.244 99 I HN 1.028 nan 8.210 nan 0.000 0.420 100 G N 4.979 113.441 108.800 -0.564 0.000 2.698 100 G HA2 0.591 4.550 3.960 -0.001 0.000 0.293 100 G HA3 0.591 4.550 3.960 -0.001 0.000 0.293 100 G C -1.692 172.953 174.900 -0.424 0.000 1.437 100 G CA -0.580 44.188 45.100 -0.553 0.000 0.852 100 G HN 0.844 nan 8.290 nan 0.000 0.499 101 c N 0.036 118.541 118.600 -0.159 0.000 2.498 101 c HA 0.866 5.435 4.570 -0.001 0.000 0.316 101 c C -1.020 173.087 174.090 0.029 0.000 1.209 101 c CA -1.263 55.042 56.329 -0.040 0.000 1.518 101 c CB 1.143 43.639 42.510 -0.023 0.000 2.147 101 c HN 0.600 nan 8.230 nan 0.000 0.483 102 D N 1.776 122.226 120.400 0.083 0.000 2.362 102 D HA 0.536 5.175 4.640 -0.001 0.000 0.247 102 D C -0.561 175.776 176.300 0.061 0.000 1.050 102 D CA -0.205 53.850 54.000 0.091 0.000 0.839 102 D CB 1.605 42.486 40.800 0.134 0.000 1.283 102 D HN 0.606 nan 8.370 nan 0.000 0.477 103 L N 2.221 123.471 121.223 0.044 0.000 2.281 103 L HA 0.453 4.793 4.340 -0.001 0.000 0.285 103 L C 1.233 178.116 176.870 0.022 0.000 1.074 103 L CA -0.394 54.466 54.840 0.034 0.000 0.817 103 L CB 0.908 42.980 42.059 0.022 0.000 1.168 103 L HN 0.455 nan 8.230 nan 0.000 0.434 104 G N 1.918 110.738 108.800 0.034 0.000 2.653 104 G HA2 0.104 4.063 3.960 -0.001 0.000 0.265 104 G HA3 0.104 4.063 3.960 -0.001 0.000 0.265 104 G C 0.919 175.831 174.900 0.021 0.000 1.237 104 G CA -0.303 44.811 45.100 0.024 0.000 0.946 104 G HN 0.686 nan 8.290 nan 0.000 0.522 105 S N -0.634 115.073 115.700 0.012 0.000 2.359 105 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 105 S C 0.770 175.383 174.600 0.022 0.000 1.039 105 S CA 1.512 59.717 58.200 0.007 0.000 1.042 105 S CB -0.145 63.057 63.200 0.002 0.000 0.915 105 S HN 0.622 nan 8.310 nan 0.000 0.439 106 D N -1.455 118.962 120.400 0.028 0.000 2.278 106 D HA 0.505 5.144 4.640 -0.001 0.000 0.245 106 D C 1.057 177.395 176.300 0.064 0.000 1.052 106 D CA 0.492 54.517 54.000 0.041 0.000 0.834 106 D CB 1.269 42.081 40.800 0.019 0.000 1.194 106 D HN 0.164 nan 8.370 nan 0.000 0.481 107 G N 4.071 112.943 108.800 0.120 0.000 3.412 107 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.385 107 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.385 107 G C 0.795 175.817 174.900 0.203 0.000 2.040 107 G CA 1.670 46.888 45.100 0.197 0.000 2.281 107 G HN 0.707 nan 8.290 nan 0.000 0.917 108 R N 1.979 122.528 120.500 0.081 0.000 2.705 108 R HA 0.224 4.563 4.340 -0.001 0.000 0.264 108 R C 1.254 177.593 176.300 0.065 0.000 0.988 108 R CA 0.746 56.880 56.100 0.058 0.000 1.103 108 R CB -0.185 30.130 30.300 0.026 0.000 0.950 108 R HN 1.083 nan 8.270 nan 0.000 0.427 109 L N 2.519 123.774 121.223 0.053 0.000 2.473 109 L HA 0.214 4.553 4.340 -0.001 0.000 0.268 109 L C 0.646 177.543 176.870 0.045 0.000 1.215 109 L CA -0.429 54.441 54.840 0.051 0.000 0.823 109 L CB 0.352 42.438 42.059 0.045 0.000 1.099 109 L HN 0.811 nan 8.230 nan 0.000 0.483 110 L N 0.351 121.603 121.223 0.049 0.000 2.349 110 L HA 0.371 4.710 4.340 -0.001 0.000 0.200 110 L C 0.767 177.670 176.870 0.056 0.000 1.064 110 L CA 0.061 54.926 54.840 0.042 0.000 0.821 110 L CB 0.377 42.457 42.059 0.034 0.000 1.027 110 L HN 0.763 nan 8.230 nan 0.000 0.476 111 R N -0.916 119.636 120.500 0.087 0.000 2.621 111 R HA 0.530 4.869 4.340 -0.001 0.000 0.284 111 R C -0.870 175.546 176.300 0.192 0.000 0.998 111 R CA -0.358 55.822 56.100 0.132 0.000 0.895 111 R CB 1.935 32.319 30.300 0.139 0.000 1.195 111 R HN 0.158 nan 8.270 nan 0.000 0.450 112 G N 1.737 110.654 108.800 0.194 0.000 2.482 112 G HA2 0.670 4.629 3.960 -0.001 0.000 0.317 112 G HA3 0.670 4.629 3.960 -0.001 0.000 0.317 112 G C -1.650 173.428 174.900 0.296 0.000 1.241 112 G CA -0.517 44.680 45.100 0.162 0.000 0.967 112 G HN 0.545 nan 8.290 nan 0.000 0.482 113 Y N -1.664 118.677 120.300 0.069 0.000 2.521 113 Y HA 0.739 5.288 4.550 -0.001 0.000 0.326 113 Y C -1.144 174.818 175.900 0.103 0.000 1.176 113 Y CA -1.530 56.612 58.100 0.070 0.000 1.079 113 Y CB 1.331 39.824 38.460 0.055 0.000 1.341 113 Y HN 0.647 nan 8.280 nan 0.000 0.456 114 E N 3.149 123.500 120.200 0.252 0.000 2.272 114 E HA 0.611 4.960 4.350 -0.001 0.000 0.269 114 E C -1.665 175.176 176.600 0.401 0.000 0.877 114 E CA -0.726 55.832 56.400 0.264 0.000 0.755 114 E CB 2.111 32.061 29.700 0.416 0.000 1.192 114 E HN 0.801 nan 8.360 nan 0.000 0.422 115 Q N 2.325 122.309 119.800 0.307 0.000 2.534 115 Q HA 0.386 4.725 4.340 -0.001 0.000 0.290 115 Q C -1.639 174.573 176.000 0.353 0.000 0.991 115 Q CA -0.956 55.111 55.803 0.439 0.000 0.783 115 Q CB 1.390 30.344 28.738 0.359 0.000 1.470 115 Q HN 0.457 nan 8.270 nan 0.000 0.406 116 Y N -0.406 120.161 120.300 0.446 0.000 2.499 116 Y HA 0.821 5.370 4.550 -0.001 0.000 0.347 116 Y C -0.519 175.605 175.900 0.373 0.000 0.987 116 Y CA -0.524 57.844 58.100 0.447 0.000 1.044 116 Y CB 2.795 41.542 38.460 0.478 0.000 1.245 116 Y HN 0.887 nan 8.280 nan 0.000 0.461 117 A N 2.201 125.282 122.820 0.435 0.000 2.435 117 A HA 0.666 4.985 4.320 -0.001 0.000 0.304 117 A C -2.348 175.406 177.584 0.282 0.000 1.064 117 A CA -0.717 51.526 52.037 0.343 0.000 0.727 117 A CB 1.035 20.168 19.000 0.221 0.000 1.284 117 A HN 0.757 nan 8.150 nan 0.000 0.415 118 Y N 1.336 121.684 120.300 0.080 0.000 2.352 118 Y HA 0.394 4.943 4.550 -0.001 0.000 0.339 118 Y C -0.222 175.681 175.900 0.005 0.000 0.992 118 Y CA -0.226 57.858 58.100 -0.026 0.000 1.100 118 Y CB 1.139 39.499 38.460 -0.166 0.000 1.192 118 Y HN 0.858 nan 8.280 nan 0.000 0.458 119 D N 5.011 125.104 120.400 -0.513 0.000 2.810 119 D HA -0.218 4.421 4.640 -0.001 0.000 0.224 119 D C 1.138 177.350 176.300 -0.146 0.000 1.222 119 D CA 1.939 55.713 54.000 -0.376 0.000 0.698 119 D CB -0.883 39.620 40.800 -0.495 0.000 0.961 119 D HN 1.145 nan 8.370 nan 0.000 0.403 120 G N 0.099 108.857 108.800 -0.070 0.000 2.708 120 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.229 120 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.229 120 G C 0.384 175.301 174.900 0.029 0.000 1.236 120 G CA 0.980 46.066 45.100 -0.023 0.000 0.749 120 G HN 0.707 nan 8.290 nan 0.000 0.515 121 K N 2.127 122.560 120.400 0.054 0.000 2.154 121 K HA 0.656 4.976 4.320 -0.001 0.000 0.264 121 K C -0.072 176.639 176.600 0.186 0.000 1.008 121 K CA -0.527 55.823 56.287 0.105 0.000 0.937 121 K CB 0.937 33.499 32.500 0.103 0.000 1.002 121 K HN 0.158 nan 8.250 nan 0.000 0.469 122 D N 0.217 120.731 120.400 0.190 0.000 2.354 122 D HA -0.006 4.634 4.640 -0.001 0.000 0.238 122 D C -0.259 176.263 176.300 0.370 0.000 1.250 122 D CA 0.264 54.415 54.000 0.253 0.000 0.911 122 D CB 0.362 41.278 40.800 0.194 0.000 1.163 122 D HN 0.686 nan 8.370 nan 0.000 0.456 123 Y N -0.662 119.779 120.300 0.233 0.000 3.211 123 Y HA 0.335 4.884 4.550 -0.001 0.000 0.149 123 Y C -0.971 175.059 175.900 0.217 0.000 0.903 123 Y CA -0.221 58.022 58.100 0.240 0.000 1.888 123 Y CB 0.487 39.116 38.460 0.282 0.000 1.355 123 Y HN 0.268 nan 8.280 nan 0.000 0.280 124 L N 2.033 123.478 121.223 0.370 0.000 2.376 124 L HA 0.806 5.145 4.340 -0.001 0.000 0.275 124 L C -1.440 175.724 176.870 0.490 0.000 0.987 124 L CA -0.685 54.313 54.840 0.264 0.000 0.828 124 L CB 1.509 43.656 42.059 0.147 0.000 1.249 124 L HN 0.398 nan 8.230 nan 0.000 0.409 125 A N 5.274 128.360 122.820 0.442 0.000 2.365 125 A HA 0.575 4.894 4.320 -0.001 0.000 0.318 125 A C -1.080 176.787 177.584 0.472 0.000 1.091 125 A CA -0.591 51.719 52.037 0.456 0.000 0.763 125 A CB 1.752 20.927 19.000 0.292 0.000 1.248 125 A HN 0.730 nan 8.150 nan 0.000 0.442 126 L N 2.519 123.955 121.223 0.355 0.000 2.410 126 L HA 0.115 4.454 4.340 -0.001 0.000 0.273 126 L C 0.070 176.918 176.870 -0.038 0.000 1.152 126 L CA -0.483 54.303 54.840 -0.090 0.000 0.855 126 L CB 0.438 42.398 42.059 -0.164 0.000 1.129 126 L HN 0.753 nan 8.230 nan 0.000 0.463 127 N N 3.039 121.653 118.700 -0.142 0.000 2.371 127 N HA -0.029 4.710 4.740 -0.001 0.000 0.243 127 N C 0.866 176.350 175.510 -0.044 0.000 1.287 127 N CA -0.124 52.890 53.050 -0.059 0.000 0.911 127 N CB 0.789 39.235 38.487 -0.070 0.000 1.142 127 N HN 0.587 nan 8.380 nan 0.000 0.451 128 E N 0.459 120.653 120.200 -0.011 0.000 2.049 128 E HA -0.245 4.104 4.350 -0.001 0.000 0.198 128 E C 0.685 177.280 176.600 -0.008 0.000 1.007 128 E CA 1.468 57.870 56.400 0.003 0.000 0.809 128 E CB -0.107 29.593 29.700 0.002 0.000 0.749 128 E HN 0.627 nan 8.360 nan 0.000 0.450 129 D N 0.886 121.272 120.400 -0.025 0.000 2.411 129 D HA -0.176 4.463 4.640 -0.001 0.000 0.226 129 D C 0.727 176.998 176.300 -0.048 0.000 0.988 129 D CA 0.290 54.273 54.000 -0.028 0.000 0.938 129 D CB -0.231 40.552 40.800 -0.029 0.000 0.883 129 D HN 0.061 nan 8.370 nan 0.000 0.525 130 L N -1.373 119.807 121.223 -0.073 0.000 3.858 130 L HA -0.265 4.075 4.340 -0.001 0.000 0.425 130 L C 1.019 177.798 176.870 -0.152 0.000 1.177 130 L CA 0.867 55.642 54.840 -0.108 0.000 0.943 130 L CB -1.770 40.269 42.059 -0.033 0.000 1.861 130 L HN 0.256 nan 8.230 nan 0.000 0.985 131 R N -2.282 118.109 120.500 -0.181 0.000 2.555 131 R HA 0.320 4.659 4.340 -0.001 0.000 0.312 131 R C 0.375 176.568 176.300 -0.179 0.000 0.938 131 R CA 0.723 56.739 56.100 -0.139 0.000 1.112 131 R CB 0.867 31.134 30.300 -0.054 0.000 1.535 131 R HN 0.452 nan 8.270 nan 0.000 0.525 132 S N -1.222 114.298 115.700 -0.298 0.000 2.685 132 S HA 0.650 5.120 4.470 -0.001 0.000 0.282 132 S C -1.607 172.734 174.600 -0.432 0.000 1.159 132 S CA -0.974 57.088 58.200 -0.231 0.000 0.833 132 S CB 1.369 64.546 63.200 -0.039 0.000 1.151 132 S HN 0.180 nan 8.310 nan 0.000 0.485 133 W N -0.044 121.288 121.300 0.055 0.000 2.915 133 W HA 0.634 5.294 4.660 -0.001 0.000 0.337 133 W C -0.726 175.816 176.519 0.039 0.000 1.102 133 W CA -0.598 56.785 57.345 0.062 0.000 1.224 133 W CB 1.683 31.178 29.460 0.058 0.000 1.416 133 W HN 0.559 nan 8.180 nan 0.000 0.503 134 T N 2.504 117.218 114.554 0.267 0.000 2.749 134 T HA 0.667 5.017 4.350 -0.001 0.000 0.287 134 T C 0.008 174.790 174.700 0.136 0.000 0.970 134 T CA -0.310 61.886 62.100 0.160 0.000 0.980 134 T CB 0.720 69.658 68.868 0.117 0.000 0.924 134 T HN 0.513 nan 8.240 nan 0.000 0.456 135 A N 2.185 125.040 122.820 0.058 0.000 2.293 135 A HA 0.773 5.093 4.320 -0.001 0.000 0.302 135 A C 1.368 178.941 177.584 -0.018 0.000 1.119 135 A CA -0.373 51.640 52.037 -0.039 0.000 0.823 135 A CB 0.479 19.415 19.000 -0.108 0.000 1.097 135 A HN 0.936 nan 8.150 nan 0.000 0.491 136 A N 1.015 123.810 122.820 -0.042 0.000 1.930 136 A HA 0.333 4.652 4.320 -0.001 0.000 0.215 136 A C 0.566 178.174 177.584 0.040 0.000 1.176 136 A CA 1.823 53.884 52.037 0.040 0.000 0.632 136 A CB -0.392 18.679 19.000 0.118 0.000 0.819 136 A HN 0.983 nan 8.150 nan 0.000 0.445 137 D N -5.128 115.271 120.400 -0.002 0.000 2.768 137 D HA 0.259 4.898 4.640 -0.001 0.000 0.327 137 D C 0.726 176.993 176.300 -0.055 0.000 1.302 137 D CA 0.232 54.242 54.000 0.017 0.000 0.897 137 D CB -0.236 40.631 40.800 0.111 0.000 1.420 137 D HN -0.013 nan 8.370 nan 0.000 0.494 138 T N -2.354 112.167 114.554 -0.054 0.000 2.680 138 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 138 T C 1.963 176.546 174.700 -0.195 0.000 1.033 138 T CA 2.258 64.290 62.100 -0.114 0.000 1.152 138 T CB -1.022 67.784 68.868 -0.104 0.000 0.859 138 T HN 0.646 nan 8.240 nan 0.000 0.452 139 A N 2.398 125.089 122.820 -0.215 0.000 1.851 139 A HA 0.210 4.530 4.320 -0.001 0.000 0.216 139 A C 2.895 180.379 177.584 -0.166 0.000 1.195 139 A CA 2.452 54.327 52.037 -0.270 0.000 0.622 139 A CB -1.540 17.143 19.000 -0.527 0.000 0.831 139 A HN 0.873 nan 8.150 nan 0.000 0.444 140 A N -1.464 121.152 122.820 -0.340 0.000 2.067 140 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 140 A C 2.064 179.448 177.584 -0.333 0.000 1.158 140 A CA 2.014 53.645 52.037 -0.676 0.000 0.661 140 A CB -0.458 17.903 19.000 -1.064 0.000 0.801 140 A HN 0.563 nan 8.150 nan 0.000 0.452 141 Q N 0.129 119.793 119.800 -0.227 0.000 2.181 141 Q HA -0.154 4.185 4.340 -0.001 0.000 0.205 141 Q C 1.684 177.584 176.000 -0.166 0.000 0.980 141 Q CA 1.665 57.372 55.803 -0.160 0.000 0.862 141 Q CB -0.337 28.326 28.738 -0.125 0.000 0.905 141 Q HN 0.589 nan 8.270 nan 0.000 0.429 142 I N -0.175 120.272 120.570 -0.204 0.000 2.226 142 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 142 I C 2.040 178.074 176.117 -0.137 0.000 1.100 142 I CA 1.320 62.498 61.300 -0.203 0.000 1.374 142 I CB -1.407 36.371 38.000 -0.369 0.000 1.057 142 I HN 0.132 nan 8.210 nan 0.000 0.413 143 S N 0.447 116.074 115.700 -0.120 0.000 2.383 143 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 143 S C 2.000 176.427 174.600 -0.287 0.000 1.026 143 S CA 0.946 59.045 58.200 -0.169 0.000 0.981 143 S CB -0.188 62.911 63.200 -0.167 0.000 0.818 143 S HN 0.381 nan 8.310 nan 0.000 0.472 144 K N 0.956 121.197 120.400 -0.265 0.000 2.074 144 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 144 K C 2.142 178.634 176.600 -0.179 0.000 1.048 144 K CA 1.105 57.243 56.287 -0.249 0.000 0.926 144 K CB 0.000 32.449 32.500 -0.086 0.000 0.713 144 K HN 0.135 nan 8.250 nan 0.000 0.444 145 R N 0.743 121.165 120.500 -0.129 0.000 2.090 145 R HA -0.046 4.293 4.340 -0.001 0.000 0.228 145 R C 2.107 178.355 176.300 -0.087 0.000 1.110 145 R CA 1.129 57.181 56.100 -0.082 0.000 0.973 145 R CB -0.445 29.808 30.300 -0.078 0.000 0.869 145 R HN 0.246 nan 8.270 nan 0.000 0.440 146 K N 0.363 120.689 120.400 -0.123 0.000 2.002 146 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 146 K C 2.313 178.836 176.600 -0.129 0.000 1.048 146 K CA 1.776 57.993 56.287 -0.117 0.000 0.930 146 K CB -0.300 32.122 32.500 -0.129 0.000 0.714 146 K HN 0.082 nan 8.250 nan 0.000 0.438 147 C N 1.273 120.436 119.300 -0.229 0.000 2.413 147 C HA -0.120 4.340 4.460 -0.001 0.000 0.276 147 C C 2.432 177.418 174.990 -0.006 0.000 1.248 147 C CA 0.908 59.788 59.018 -0.229 0.000 1.742 147 C CB -0.767 26.537 27.740 -0.727 0.000 2.017 147 C HN 0.504 nan 8.230 nan 0.000 0.481 148 E N 0.686 120.889 120.200 0.005 0.000 2.072 148 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 148 E C 2.332 178.963 176.600 0.051 0.000 0.985 148 E CA 1.258 57.710 56.400 0.087 0.000 0.801 148 E CB -0.234 29.512 29.700 0.077 0.000 0.750 148 E HN 0.663 nan 8.360 nan 0.000 0.452 149 A N 0.887 123.713 122.820 0.010 0.000 2.014 149 A HA 0.060 4.379 4.320 -0.001 0.000 0.218 149 A C 2.134 179.723 177.584 0.010 0.000 1.163 149 A CA 1.243 53.282 52.037 0.005 0.000 0.652 149 A CB -0.169 18.822 19.000 -0.015 0.000 0.808 149 A HN 0.244 nan 8.150 nan 0.000 0.449 150 A N -0.893 121.932 122.820 0.009 0.000 2.307 150 A HA 0.241 4.560 4.320 -0.001 0.000 0.218 150 A C 0.962 178.575 177.584 0.048 0.000 1.228 150 A CA 0.538 52.583 52.037 0.013 0.000 0.857 150 A CB -0.527 18.466 19.000 -0.011 0.000 0.897 150 A HN 0.510 nan 8.150 nan 0.000 0.495 151 N N -1.186 117.557 118.700 0.072 0.000 2.708 151 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 151 N C 0.622 176.210 175.510 0.129 0.000 1.097 151 N CA 0.989 54.095 53.050 0.094 0.000 0.710 151 N CB -1.494 37.032 38.487 0.064 0.000 1.032 151 N HN 0.275 nan 8.380 nan 0.000 0.551 152 V N -0.288 119.734 119.914 0.180 0.000 2.788 152 V HA 0.100 4.220 4.120 -0.001 0.000 0.251 152 V C 2.244 178.512 176.094 0.289 0.000 1.068 152 V CA 1.820 64.243 62.300 0.204 0.000 1.090 152 V CB -0.343 31.578 31.823 0.163 0.000 0.710 152 V HN 0.522 nan 8.190 nan 0.000 0.467 153 A N 0.206 123.245 122.820 0.365 0.000 2.131 153 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 153 A C 1.998 179.652 177.584 0.115 0.000 1.158 153 A CA 1.669 53.840 52.037 0.223 0.000 0.665 153 A CB -0.280 18.740 19.000 0.033 0.000 0.795 153 A HN 0.697 nan 8.150 nan 0.000 0.460 154 E N -0.155 120.117 120.200 0.119 0.000 2.016 154 E HA -0.256 4.093 4.350 -0.001 0.000 0.190 154 E C 2.036 178.703 176.600 0.111 0.000 0.985 154 E CA 1.158 57.613 56.400 0.092 0.000 0.802 154 E CB -0.864 28.883 29.700 0.077 0.000 0.762 154 E HN 0.817 nan 8.360 nan 0.000 0.448 155 Q N 0.755 120.629 119.800 0.122 0.000 2.173 155 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 155 Q C 2.081 178.179 176.000 0.164 0.000 0.989 155 Q CA 1.495 57.374 55.803 0.126 0.000 0.872 155 Q CB 0.098 28.902 28.738 0.110 0.000 0.909 155 Q HN 0.113 nan 8.270 nan 0.000 0.420 156 R N -0.259 120.353 120.500 0.185 0.000 2.100 156 R HA -0.000 4.339 4.340 -0.001 0.000 0.220 156 R C 2.302 178.723 176.300 0.203 0.000 1.091 156 R CA 0.850 57.082 56.100 0.221 0.000 0.986 156 R CB -0.521 29.934 30.300 0.259 0.000 0.888 156 R HN 0.280 nan 8.270 nan 0.000 0.444 157 R N 0.943 121.522 120.500 0.130 0.000 2.073 157 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 157 R C 2.183 178.556 176.300 0.122 0.000 1.134 157 R CA 1.544 57.703 56.100 0.098 0.000 0.952 157 R CB -0.274 30.059 30.300 0.056 0.000 0.850 157 R HN 0.184 nan 8.270 nan 0.000 0.433 158 A N 0.449 123.348 122.820 0.133 0.000 1.859 158 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 158 A C 2.043 179.726 177.584 0.165 0.000 1.209 158 A CA 1.895 54.011 52.037 0.132 0.000 0.639 158 A CB -1.316 17.764 19.000 0.134 0.000 0.835 158 A HN 0.652 nan 8.150 nan 0.000 0.450 159 Y N 0.332 120.687 120.300 0.092 0.000 2.030 159 Y HA -0.238 4.311 4.550 -0.001 0.000 0.274 159 Y C 2.153 178.118 175.900 0.108 0.000 1.153 159 Y CA 2.186 60.350 58.100 0.107 0.000 1.115 159 Y CB -0.436 38.094 38.460 0.116 0.000 0.969 159 Y HN 0.233 nan 8.280 nan 0.000 0.488 160 L N 0.071 121.386 121.223 0.154 0.000 2.043 160 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 160 L C 2.414 179.266 176.870 -0.030 0.000 1.075 160 L CA 1.993 56.851 54.840 0.030 0.000 0.752 160 L CB -0.531 41.606 42.059 0.129 0.000 0.891 160 L HN 0.428 nan 8.230 nan 0.000 0.432 161 E N -0.803 119.406 120.200 0.015 0.000 2.042 161 E HA -0.063 4.286 4.350 -0.001 0.000 0.189 161 E C 1.919 178.518 176.600 -0.002 0.000 0.974 161 E CA 0.805 57.214 56.400 0.014 0.000 0.806 161 E CB -0.117 29.602 29.700 0.032 0.000 0.769 161 E HN 0.508 nan 8.360 nan 0.000 0.451 162 G N 0.580 109.382 108.800 0.003 0.000 2.558 162 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 162 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 162 G C 1.440 176.337 174.900 -0.006 0.000 1.567 162 G CA 0.917 46.023 45.100 0.009 0.000 0.950 162 G HN 0.124 nan 8.290 nan 0.000 0.517 163 T N 0.377 114.942 114.554 0.018 0.000 2.602 163 T HA -0.356 3.994 4.350 -0.001 0.000 0.264 163 T C 2.279 176.987 174.700 0.014 0.000 1.085 163 T CA 1.775 63.931 62.100 0.093 0.000 1.164 163 T CB -1.046 67.859 68.868 0.062 0.000 0.860 163 T HN 0.373 nan 8.240 nan 0.000 0.442 164 c N 0.938 119.312 118.600 -0.377 0.000 2.413 164 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 164 c C 2.868 176.941 174.090 -0.027 0.000 1.228 164 c CA 1.021 57.153 56.329 -0.327 0.000 1.731 164 c CB -1.295 40.922 42.510 -0.488 0.000 2.042 164 c HN 0.472 nan 8.230 nan 0.000 0.468 165 V N 0.485 120.393 119.914 -0.010 0.000 2.343 165 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 165 V C 2.510 178.691 176.094 0.144 0.000 1.051 165 V CA 2.293 64.641 62.300 0.080 0.000 1.036 165 V CB -0.866 31.007 31.823 0.084 0.000 0.654 165 V HN 0.615 nan 8.190 nan 0.000 0.451 166 E N -0.963 119.276 120.200 0.065 0.000 2.038 166 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 166 E C 2.057 178.577 176.600 -0.134 0.000 1.000 166 E CA 2.082 58.456 56.400 -0.044 0.000 0.803 166 E CB -0.153 29.503 29.700 -0.074 0.000 0.750 166 E HN 0.732 nan 8.360 nan 0.000 0.448 167 W N 0.417 121.627 121.300 -0.150 0.000 2.518 167 W HA -0.050 4.610 4.660 -0.001 0.000 0.273 167 W C 2.082 178.373 176.519 -0.379 0.000 1.247 167 W CA -0.016 57.110 57.345 -0.364 0.000 1.288 167 W CB -0.417 28.864 29.460 -0.298 0.000 1.107 167 W HN 0.203 nan 8.180 nan 0.000 0.586 168 L N 0.358 121.631 121.223 0.084 0.000 1.990 168 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 168 L C 2.108 178.919 176.870 -0.098 0.000 1.072 168 L CA 2.276 57.135 54.840 0.033 0.000 0.755 168 L CB -1.458 40.599 42.059 -0.003 0.000 0.889 168 L HN 0.060 nan 8.230 nan 0.000 0.432 169 H N -0.828 118.173 119.070 -0.115 0.000 2.290 169 H HA -0.177 4.378 4.556 -0.001 0.000 0.298 169 H C 2.365 177.569 175.328 -0.207 0.000 1.087 169 H CA 2.260 58.218 56.048 -0.150 0.000 1.291 169 H CB -0.122 29.553 29.762 -0.145 0.000 1.369 169 H HN 0.320 nan 8.280 nan 0.000 0.492 170 R N 0.076 120.464 120.500 -0.186 0.000 2.112 170 R HA -0.246 4.093 4.340 -0.001 0.000 0.242 170 R C 1.590 177.780 176.300 -0.183 0.000 1.137 170 R CA 2.044 57.959 56.100 -0.308 0.000 0.944 170 R CB -0.564 29.358 30.300 -0.629 0.000 0.857 170 R HN 0.327 nan 8.270 nan 0.000 0.435 171 Y N 0.498 120.753 120.300 -0.074 0.000 2.293 171 Y HA -0.087 4.462 4.550 -0.001 0.000 0.291 171 Y C 2.139 177.867 175.900 -0.286 0.000 1.137 171 Y CA 0.795 58.827 58.100 -0.114 0.000 1.202 171 Y CB -0.500 37.875 38.460 -0.141 0.000 0.990 171 Y HN 0.076 nan 8.280 nan 0.000 0.537 172 L N -0.317 120.815 121.223 -0.152 0.000 2.027 172 L HA -0.206 4.133 4.340 -0.001 0.000 0.206 172 L C 2.579 179.301 176.870 -0.246 0.000 1.074 172 L CA 1.553 56.213 54.840 -0.299 0.000 0.745 172 L CB -0.345 41.505 42.059 -0.350 0.000 0.898 172 L HN 0.226 nan 8.230 nan 0.000 0.433 173 E N -0.015 120.096 120.200 -0.149 0.000 2.028 173 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 173 E C 1.736 178.270 176.600 -0.110 0.000 0.988 173 E CA 1.069 57.402 56.400 -0.112 0.000 0.799 173 E CB 0.066 29.720 29.700 -0.076 0.000 0.755 173 E HN 0.437 nan 8.360 nan 0.000 0.447 174 N N -0.267 118.388 118.700 -0.075 0.000 2.513 174 N HA -0.099 4.640 4.740 -0.001 0.000 0.187 174 N C 0.846 176.333 175.510 -0.039 0.000 1.056 174 N CA 1.107 54.151 53.050 -0.009 0.000 0.907 174 N CB 0.156 38.694 38.487 0.086 0.000 0.954 174 N HN 0.158 nan 8.380 nan 0.000 0.445 175 G N -0.252 108.396 108.800 -0.253 0.000 4.379 175 G HA2 0.048 4.007 3.960 -0.001 0.000 0.290 175 G HA3 0.048 4.007 3.960 -0.001 0.000 0.290 175 G C 1.025 175.664 174.900 -0.435 0.000 1.065 175 G CA -0.393 44.416 45.100 -0.485 0.000 0.833 175 G HN 0.085 nan 8.290 nan 0.000 0.512 176 K N 1.087 121.337 120.400 -0.250 0.000 2.074 176 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 176 K C 2.267 178.767 176.600 -0.168 0.000 1.048 176 K CA 2.174 58.348 56.287 -0.188 0.000 0.926 176 K CB 0.109 32.543 32.500 -0.110 0.000 0.713 176 K HN 0.386 nan 8.250 nan 0.000 0.444 177 E N 0.437 120.555 120.200 -0.137 0.000 2.065 177 E HA -0.240 4.109 4.350 -0.001 0.000 0.201 177 E C 1.935 178.455 176.600 -0.134 0.000 1.016 177 E CA 2.229 58.572 56.400 -0.096 0.000 0.818 177 E CB -0.319 29.354 29.700 -0.046 0.000 0.749 177 E HN 0.419 nan 8.360 nan 0.000 0.453 178 M N -0.775 118.687 119.600 -0.230 0.000 2.730 178 M HA 0.140 4.619 4.480 -0.001 0.000 0.258 178 M C 1.564 177.598 176.300 -0.444 0.000 1.279 178 M CA 0.096 55.221 55.300 -0.293 0.000 1.183 178 M CB 0.338 32.818 32.600 -0.201 0.000 1.291 178 M HN 0.017 nan 8.290 nan 0.000 0.518 179 L N 0.562 121.462 121.223 -0.537 0.000 2.156 179 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 179 L C 1.955 178.721 176.870 -0.174 0.000 1.095 179 L CA 1.742 56.321 54.840 -0.435 0.000 0.770 179 L CB -1.123 40.568 42.059 -0.614 0.000 0.914 179 L HN 0.460 nan 8.230 nan 0.000 0.439 180 Q N -1.127 118.575 119.800 -0.164 0.000 2.350 180 Q HA 0.066 4.406 4.340 -0.001 0.000 0.225 180 Q C 0.371 176.384 176.000 0.020 0.000 0.878 180 Q CA -0.200 55.586 55.803 -0.028 0.000 0.935 180 Q CB 0.816 29.513 28.738 -0.069 0.000 1.099 180 Q HN 0.059 nan 8.270 nan 0.000 0.527 181 R N 1.666 122.153 120.500 -0.021 0.000 2.221 181 R HA 0.406 4.745 4.340 -0.001 0.000 0.327 181 R C -1.099 175.247 176.300 0.077 0.000 1.033 181 R CA -0.214 55.897 56.100 0.017 0.000 0.887 181 R CB 0.732 31.026 30.300 -0.009 0.000 1.057 181 R HN 0.090 nan 8.270 nan 0.000 0.455 182 A N 3.672 126.568 122.820 0.127 0.000 2.366 182 A HA 0.253 4.572 4.320 -0.001 0.000 0.272 182 A C -0.683 177.041 177.584 0.233 0.000 1.135 182 A CA -0.406 51.765 52.037 0.223 0.000 0.804 182 A CB 0.223 19.305 19.000 0.138 0.000 1.064 182 A HN 0.684 nan 8.150 nan 0.000 0.499 183 D N 3.712 124.314 120.400 0.336 0.000 2.316 183 D HA 0.402 5.041 4.640 -0.001 0.000 0.245 183 D C -2.245 174.285 176.300 0.384 0.000 1.171 183 D CA -1.052 53.127 54.000 0.298 0.000 0.856 183 D CB 1.204 42.170 40.800 0.275 0.000 1.090 183 D HN 0.283 nan 8.370 nan 0.000 0.476 184 P HA 0.269 nan 4.420 nan 0.000 0.282 184 P C -2.663 174.766 177.300 0.215 0.000 1.249 184 P CA -1.655 61.610 63.100 0.275 0.000 0.806 184 P CB 0.312 32.123 31.700 0.186 0.000 0.984 185 P HA 0.123 nan 4.420 nan 0.000 0.275 185 P C -0.238 177.147 177.300 0.142 0.000 1.227 185 P CA -0.114 63.079 63.100 0.155 0.000 0.781 185 P CB 0.714 32.385 31.700 -0.049 0.000 0.906 186 K N 3.113 123.623 120.400 0.184 0.000 2.183 186 K HA 0.165 4.485 4.320 -0.001 0.000 0.272 186 K C 0.166 176.897 176.600 0.218 0.000 1.113 186 K CA -0.139 56.254 56.287 0.177 0.000 0.949 186 K CB -0.162 32.441 32.500 0.172 0.000 1.365 186 K HN 0.519 nan 8.250 nan 0.000 0.420 187 T N 0.952 115.602 114.554 0.161 0.000 2.816 187 T HA 0.342 4.691 4.350 -0.001 0.000 0.282 187 T C 0.214 175.054 174.700 0.234 0.000 0.993 187 T CA -0.400 61.777 62.100 0.128 0.000 0.994 187 T CB 1.087 69.978 68.868 0.039 0.000 1.025 187 T HN 0.777 nan 8.240 nan 0.000 0.529 188 H N -2.689 116.476 119.070 0.159 0.000 2.848 188 H HA 0.571 5.126 4.556 -0.001 0.000 0.264 188 H C -2.114 173.348 175.328 0.225 0.000 1.474 188 H CA -0.919 55.219 56.048 0.151 0.000 1.149 188 H CB 0.608 30.434 29.762 0.107 0.000 1.843 188 H HN 0.618 nan 8.280 nan 0.000 0.583 189 V N 0.881 121.022 119.914 0.378 0.000 3.007 189 V HA 0.578 4.697 4.120 -0.001 0.000 0.311 189 V C -0.142 176.191 176.094 0.399 0.000 1.120 189 V CA -0.083 62.440 62.300 0.371 0.000 0.980 189 V CB 1.968 34.015 31.823 0.372 0.000 1.033 189 V HN 1.167 nan 8.190 nan 0.000 0.429 190 T N -1.473 113.256 114.554 0.292 0.000 2.901 190 T HA 0.609 4.958 4.350 -0.001 0.000 0.293 190 T C 0.047 174.583 174.700 -0.273 0.000 1.084 190 T CA -0.426 61.708 62.100 0.056 0.000 1.008 190 T CB 2.411 71.331 68.868 0.087 0.000 1.170 190 T HN 0.641 nan 8.240 nan 0.000 0.509 191 H N 0.524 119.173 119.070 -0.701 0.000 2.298 191 H HA 0.259 4.815 4.556 -0.001 0.000 0.331 191 H C -0.221 174.691 175.328 -0.694 0.000 1.161 191 H CA 1.478 57.085 56.048 -0.735 0.000 1.711 191 H CB -0.644 28.799 29.762 -0.532 0.000 1.512 191 H HN 1.036 nan 8.280 nan 0.000 0.604 192 H N -1.431 117.513 119.070 -0.210 0.000 3.418 192 H HA -0.077 4.478 4.556 -0.001 0.000 0.315 192 H C -2.648 172.441 175.328 -0.399 0.000 0.904 192 H CA 0.086 55.993 56.048 -0.234 0.000 0.965 192 H CB -1.552 28.131 29.762 -0.132 0.000 1.519 192 H HN 0.337 nan 8.280 nan 0.000 0.341 193 P HA 0.143 nan 4.420 nan 0.000 0.293 193 P C 0.497 177.739 177.300 -0.096 0.000 1.313 193 P CA -0.591 62.357 63.100 -0.254 0.000 0.787 193 P CB 2.087 33.665 31.700 -0.202 0.000 0.910 194 V N 4.407 124.290 119.914 -0.052 0.000 2.492 194 V HA 0.168 4.287 4.120 -0.001 0.000 0.241 194 V C 0.412 176.537 176.094 0.052 0.000 1.041 194 V CA 1.079 63.389 62.300 0.016 0.000 1.057 194 V CB -0.447 31.409 31.823 0.056 0.000 0.711 194 V HN 0.225 nan 8.190 nan 0.000 0.468 200 T N 0.688 115.076 114.554 -0.278 0.000 2.918 200 T HA 0.702 5.051 4.350 -0.001 0.000 0.283 200 T C -0.596 173.926 174.700 -0.298 0.000 1.001 200 T CA -0.298 61.646 62.100 -0.260 0.000 1.041 200 T CB 0.809 69.587 68.868 -0.150 0.000 1.028 200 T HN 0.609 nan 8.240 nan 0.000 0.511 201 L N 1.539 122.574 121.223 -0.312 0.000 2.491 201 L HA 0.493 4.832 4.340 -0.001 0.000 0.267 201 L C -0.172 176.656 176.870 -0.070 0.000 0.971 201 L CA -0.416 54.258 54.840 -0.277 0.000 0.857 201 L CB 1.856 43.614 42.059 -0.503 0.000 1.226 201 L HN 0.504 nan 8.230 nan 0.000 0.408 202 R N 1.827 122.413 120.500 0.144 0.000 2.445 202 R HA 0.669 5.008 4.340 -0.001 0.000 0.308 202 R C -1.238 175.282 176.300 0.367 0.000 0.961 202 R CA -0.425 55.797 56.100 0.204 0.000 0.862 202 R CB 1.559 31.845 30.300 -0.023 0.000 1.144 202 R HN 0.700 nan 8.270 nan 0.000 0.447 203 c N 6.818 125.613 118.600 0.324 0.000 2.239 203 c HA 0.510 5.079 4.570 -0.001 0.000 0.323 203 c C -0.989 173.115 174.090 0.024 0.000 1.205 203 c CA -0.764 55.648 56.329 0.138 0.000 1.584 203 c CB -0.805 41.582 42.510 -0.205 0.000 2.201 203 c HN 0.833 nan 8.230 nan 0.000 0.475 204 W N 4.141 125.371 121.300 -0.117 0.000 2.438 204 W HA 0.606 5.265 4.660 -0.001 0.000 0.324 204 W C 0.110 176.561 176.519 -0.112 0.000 1.119 204 W CA -0.357 56.924 57.345 -0.107 0.000 1.221 204 W CB 1.236 30.475 29.460 -0.368 0.000 1.253 204 W HN 0.848 nan 8.180 nan 0.000 0.555 205 A N 4.305 127.274 122.820 0.248 0.000 2.411 205 A HA 0.814 5.134 4.320 -0.001 0.000 0.285 205 A C -1.454 176.392 177.584 0.436 0.000 1.129 205 A CA -0.616 51.521 52.037 0.168 0.000 0.736 205 A CB 0.378 19.302 19.000 -0.127 0.000 1.186 205 A HN 0.638 nan 8.150 nan 0.000 0.445 206 L N 1.190 122.671 121.223 0.430 0.000 2.354 206 L HA 0.812 5.152 4.340 -0.001 0.000 0.264 206 L C 1.021 178.119 176.870 0.380 0.000 1.008 206 L CA -0.597 54.502 54.840 0.431 0.000 0.819 206 L CB 1.937 44.198 42.059 0.337 0.000 1.339 206 L HN 1.233 nan 8.230 nan 0.000 0.420 207 G N 2.011 110.936 108.800 0.209 0.000 2.359 207 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.298 207 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.298 207 G C -0.612 174.415 174.900 0.213 0.000 1.030 207 G CA 0.478 45.651 45.100 0.122 0.000 1.149 207 G HN 0.613 nan 8.290 nan 0.000 0.512 208 F N -1.338 118.695 119.950 0.138 0.000 2.577 208 F HA 0.863 5.389 4.527 -0.001 0.000 0.318 208 F C -0.547 175.467 175.800 0.356 0.000 1.065 208 F CA -2.748 55.333 58.000 0.136 0.000 0.929 208 F CB 1.587 40.478 39.000 -0.182 0.000 1.237 208 F HN 0.143 nan 8.300 nan 0.000 0.468 209 Y N 3.527 124.127 120.300 0.499 0.000 2.396 209 Y HA 0.541 5.090 4.550 -0.001 0.000 0.332 209 Y C -2.797 173.431 175.900 0.545 0.000 1.034 209 Y CA -2.172 56.220 58.100 0.487 0.000 1.057 209 Y CB 2.554 41.193 38.460 0.297 0.000 1.220 209 Y HN 0.525 nan 8.280 nan 0.000 0.440 210 P HA 0.233 nan 4.420 nan 0.000 0.297 210 P C -0.426 176.923 177.300 0.082 0.000 1.303 210 P CA -0.082 62.804 63.100 -0.357 0.000 0.753 210 P CB 1.002 32.501 31.700 -0.336 0.000 1.281 211 A N -1.361 121.248 122.820 -0.351 0.000 2.278 211 A HA 0.058 4.377 4.320 -0.001 0.000 0.212 211 A C 0.745 178.290 177.584 -0.065 0.000 1.213 211 A CA 0.218 52.024 52.037 -0.385 0.000 0.840 211 A CB -0.924 17.266 19.000 -1.351 0.000 0.866 211 A HN 0.486 nan 8.150 nan 0.000 0.489 212 E N 0.659 120.859 120.200 0.001 0.000 2.180 212 E HA 0.467 4.817 4.350 -0.001 0.000 0.283 212 E C -0.639 176.009 176.600 0.080 0.000 1.061 212 E CA 0.030 56.434 56.400 0.007 0.000 0.861 212 E CB 0.453 30.138 29.700 -0.024 0.000 1.056 212 E HN 0.630 nan 8.360 nan 0.000 0.407 213 I N 0.296 120.845 120.570 -0.034 0.000 2.787 213 I HA 0.485 4.654 4.170 -0.001 0.000 0.294 213 I C -1.170 174.870 176.117 -0.129 0.000 1.365 213 I CA -1.173 60.051 61.300 -0.127 0.000 1.029 213 I CB 1.351 39.121 38.000 -0.385 0.000 1.313 213 I HN 0.275 nan 8.210 nan 0.000 0.431 214 I N 4.489 124.978 120.570 -0.136 0.000 2.525 214 I HA 0.613 4.783 4.170 -0.001 0.000 0.301 214 I C -1.095 174.928 176.117 -0.155 0.000 0.992 214 I CA -0.564 60.665 61.300 -0.118 0.000 1.162 214 I CB 1.796 39.747 38.000 -0.082 0.000 1.332 214 I HN 0.494 nan 8.210 nan 0.000 0.458 215 L N 5.215 126.366 121.223 -0.120 0.000 2.354 215 L HA 0.782 5.122 4.340 -0.001 0.000 0.269 215 L C -0.892 175.936 176.870 -0.070 0.000 1.005 215 L CA -0.165 54.594 54.840 -0.135 0.000 0.819 215 L CB 2.382 44.367 42.059 -0.124 0.000 1.311 215 L HN 0.704 nan 8.230 nan 0.000 0.423 216 T N -1.794 112.697 114.554 -0.104 0.000 3.295 216 T HA 0.399 4.748 4.350 -0.001 0.000 0.331 216 T C -1.424 173.248 174.700 -0.046 0.000 1.142 216 T CA -0.682 61.423 62.100 0.009 0.000 1.078 216 T CB 0.290 69.213 68.868 0.092 0.000 1.150 216 T HN 0.348 nan 8.240 nan 0.000 0.465 217 W N 2.500 123.861 121.300 0.101 0.000 2.520 217 W HA 0.529 5.188 4.660 -0.001 0.000 0.323 217 W C -0.041 176.537 176.519 0.098 0.000 1.062 217 W CA -0.681 56.745 57.345 0.134 0.000 1.215 217 W CB 1.737 31.303 29.460 0.177 0.000 1.340 217 W HN 0.512 nan 8.180 nan 0.000 0.516 218 Q N 4.308 124.307 119.800 0.331 0.000 2.347 218 Q HA 0.292 4.631 4.340 -0.001 0.000 0.262 218 Q C 0.896 176.784 176.000 -0.187 0.000 0.980 218 Q CA -0.689 55.164 55.803 0.083 0.000 0.867 218 Q CB 1.472 30.216 28.738 0.011 0.000 1.242 218 Q HN 0.758 nan 8.270 nan 0.000 0.453 219 R N 1.976 122.277 120.500 -0.332 0.000 2.177 219 R HA -0.151 4.188 4.340 -0.001 0.000 0.221 219 R C -0.027 175.803 176.300 -0.782 0.000 1.110 219 R CA 1.680 57.267 56.100 -0.855 0.000 0.875 219 R CB -0.131 30.000 30.300 -0.280 0.000 0.810 219 R HN 0.386 nan 8.270 nan 0.000 0.437 220 D N -1.792 118.407 120.400 -0.335 0.000 2.486 220 D HA 0.240 4.880 4.640 -0.001 0.000 0.243 220 D C 0.626 176.857 176.300 -0.116 0.000 1.146 220 D CA 0.713 54.597 54.000 -0.192 0.000 0.821 220 D CB 1.553 42.286 40.800 -0.112 0.000 1.201 220 D HN 0.485 nan 8.370 nan 0.000 0.525 221 G N 0.077 108.811 108.800 -0.109 0.000 2.579 221 G HA2 0.248 4.208 3.960 -0.001 0.000 0.160 221 G HA3 0.248 4.208 3.960 -0.001 0.000 0.160 221 G C 0.279 175.143 174.900 -0.059 0.000 1.386 221 G CA -0.131 44.928 45.100 -0.068 0.000 0.713 221 G HN 0.216 nan 8.290 nan 0.000 0.688 222 E N 0.498 120.670 120.200 -0.046 0.000 2.698 222 E HA 0.508 4.857 4.350 -0.001 0.000 0.185 222 E C -1.273 175.323 176.600 -0.007 0.000 0.702 222 E CA -0.747 55.635 56.400 -0.030 0.000 1.104 222 E CB 0.044 29.730 29.700 -0.023 0.000 1.831 222 E HN -0.035 nan 8.360 nan 0.000 0.370 223 D N 0.662 121.070 120.400 0.013 0.000 2.371 223 D HA 0.195 4.835 4.640 -0.001 0.000 0.256 223 D C -0.872 175.460 176.300 0.053 0.000 1.193 223 D CA 0.201 54.229 54.000 0.047 0.000 0.881 223 D CB 0.790 41.617 40.800 0.046 0.000 1.143 223 D HN 0.152 nan 8.370 nan 0.000 0.473 224 Q N 1.181 121.035 119.800 0.089 0.000 2.363 224 Q HA 0.348 4.687 4.340 -0.001 0.000 0.265 224 Q C -0.852 175.216 176.000 0.113 0.000 1.032 224 Q CA -0.661 55.195 55.803 0.089 0.000 0.746 224 Q CB 1.047 29.842 28.738 0.096 0.000 1.237 224 Q HN 0.345 nan 8.270 nan 0.000 0.475 225 T N 1.108 115.709 114.554 0.079 0.000 3.585 225 T HA 0.303 4.653 4.350 -0.001 0.000 0.252 225 T C 0.061 174.788 174.700 0.045 0.000 1.382 225 T CA -0.480 61.666 62.100 0.076 0.000 1.584 225 T CB 0.294 69.206 68.868 0.073 0.000 0.892 225 T HN 0.514 nan 8.240 nan 0.000 0.671 226 Q N 0.363 120.184 119.800 0.034 0.000 2.402 226 Q HA 0.376 4.716 4.340 -0.001 0.000 0.231 226 Q C 0.331 176.333 176.000 0.004 0.000 0.888 226 Q CA 0.404 56.216 55.803 0.015 0.000 0.938 226 Q CB 0.224 28.968 28.738 0.010 0.000 1.086 226 Q HN 0.496 nan 8.270 nan 0.000 0.543 227 D N -0.073 120.327 120.400 -0.001 0.000 2.538 227 D HA 0.080 4.719 4.640 -0.001 0.000 0.241 227 D C -0.715 175.573 176.300 -0.020 0.000 1.297 227 D CA -0.140 53.848 54.000 -0.020 0.000 0.804 227 D CB 1.474 42.246 40.800 -0.046 0.000 1.122 227 D HN 0.182 nan 8.370 nan 0.000 0.519 228 V N -0.054 119.865 119.914 0.009 0.000 2.479 228 V HA 0.223 4.343 4.120 -0.001 0.000 0.281 228 V C 0.364 176.497 176.094 0.065 0.000 1.031 228 V CA -0.629 61.696 62.300 0.041 0.000 1.038 228 V CB 1.015 32.920 31.823 0.137 0.000 0.981 228 V HN 0.020 nan 8.190 nan 0.000 0.478 229 E N 4.588 124.838 120.200 0.083 0.000 2.344 229 E HA 0.397 4.746 4.350 -0.001 0.000 0.270 229 E C -0.127 176.509 176.600 0.061 0.000 1.021 229 E CA -0.448 56.003 56.400 0.085 0.000 0.887 229 E CB 0.816 30.605 29.700 0.148 0.000 0.997 229 E HN 0.896 nan 8.360 nan 0.000 0.429 230 L N 3.013 124.225 121.223 -0.018 0.000 2.603 230 L HA 0.465 4.805 4.340 -0.001 0.000 0.242 230 L C -0.370 176.389 176.870 -0.184 0.000 1.169 230 L CA -0.978 53.815 54.840 -0.078 0.000 1.029 230 L CB 0.671 42.702 42.059 -0.046 0.000 1.361 230 L HN 0.202 nan 8.230 nan 0.000 0.439 231 V N 1.447 121.140 119.914 -0.367 0.000 2.715 231 V HA 0.058 4.177 4.120 -0.001 0.000 0.299 231 V C 0.743 176.599 176.094 -0.397 0.000 1.054 231 V CA 0.141 62.124 62.300 -0.529 0.000 1.077 231 V CB 1.462 32.568 31.823 -1.194 0.000 0.972 231 V HN 0.774 nan 8.190 nan 0.000 0.484 232 E N 3.304 123.330 120.200 -0.291 0.000 2.414 232 E HA 0.036 4.386 4.350 -0.001 0.000 0.263 232 E C 0.215 176.704 176.600 -0.184 0.000 1.000 232 E CA 0.386 56.670 56.400 -0.193 0.000 0.914 232 E CB 0.690 30.307 29.700 -0.139 0.000 0.948 232 E HN 0.787 nan 8.360 nan 0.000 0.444 233 T N 5.334 119.815 114.554 -0.121 0.000 2.769 233 T HA 0.120 4.470 4.350 -0.001 0.000 0.293 233 T C -0.214 174.483 174.700 -0.005 0.000 0.931 233 T CA -0.618 61.452 62.100 -0.050 0.000 1.139 233 T CB -0.014 68.847 68.868 -0.012 0.000 0.881 233 T HN 0.466 nan 8.240 nan 0.000 0.532 234 R N 5.014 125.542 120.500 0.047 0.000 2.604 234 R HA 0.564 4.904 4.340 -0.001 0.000 0.287 234 R C -2.954 173.464 176.300 0.195 0.000 0.970 234 R CA -2.420 53.733 56.100 0.090 0.000 0.946 234 R CB 0.822 31.144 30.300 0.036 0.000 1.127 234 R HN 0.372 nan 8.270 nan 0.000 0.473 235 P HA 0.036 nan 4.420 nan 0.000 0.268 235 P C -0.017 177.262 177.300 -0.035 0.000 1.204 235 P CA 0.063 63.191 63.100 0.047 0.000 0.768 235 P CB 1.154 32.881 31.700 0.045 0.000 0.842 236 A N 3.030 125.761 122.820 -0.148 0.000 1.930 236 A HA 0.287 4.606 4.320 -0.001 0.000 0.215 236 A C 1.685 179.237 177.584 -0.053 0.000 1.176 236 A CA 1.817 53.813 52.037 -0.070 0.000 0.632 236 A CB -1.061 17.881 19.000 -0.096 0.000 0.819 236 A HN 0.668 nan 8.150 nan 0.000 0.445 237 G N -0.489 108.253 108.800 -0.096 0.000 2.481 237 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.200 237 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.200 237 G C -0.040 174.821 174.900 -0.065 0.000 1.012 237 G CA 0.365 45.431 45.100 -0.057 0.000 0.676 237 G HN 0.792 nan 8.290 nan 0.000 0.488 238 D N 0.531 120.883 120.400 -0.080 0.000 2.466 238 D HA 0.524 5.163 4.640 -0.001 0.000 0.262 238 D C 1.683 177.904 176.300 -0.132 0.000 1.177 238 D CA 0.170 54.126 54.000 -0.073 0.000 1.035 238 D CB 0.044 40.816 40.800 -0.046 0.000 1.105 238 D HN 0.529 nan 8.370 nan 0.000 0.551 239 G N -1.291 107.457 108.800 -0.088 0.000 2.564 239 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 239 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 239 G C 0.826 175.606 174.900 -0.201 0.000 1.120 239 G CA 1.358 46.406 45.100 -0.086 0.000 0.752 239 G HN 0.796 nan 8.290 nan 0.000 0.558 240 T N -2.526 111.860 114.554 -0.280 0.000 2.849 240 T HA 0.677 5.027 4.350 -0.001 0.000 0.276 240 T C -0.278 173.912 174.700 -0.851 0.000 0.971 240 T CA -0.800 61.092 62.100 -0.348 0.000 0.949 240 T CB 1.476 70.262 68.868 -0.136 0.000 1.093 240 T HN -0.063 nan 8.240 nan 0.000 0.545 241 F N -0.719 118.893 119.950 -0.563 0.000 2.664 241 F HA 0.652 5.178 4.527 -0.001 0.000 0.329 241 F C 0.214 175.546 175.800 -0.779 0.000 1.090 241 F CA -1.065 56.484 58.000 -0.751 0.000 0.978 241 F CB 2.245 40.698 39.000 -0.911 0.000 1.378 241 F HN 0.553 nan 8.300 nan 0.000 0.495 242 Q N 0.961 120.729 119.800 -0.054 0.000 2.340 242 Q HA 0.560 4.900 4.340 -0.001 0.000 0.276 242 Q C -1.423 174.775 176.000 0.330 0.000 1.048 242 Q CA -1.117 54.862 55.803 0.293 0.000 0.832 242 Q CB 3.825 32.717 28.738 0.258 0.000 1.373 242 Q HN 0.548 nan 8.270 nan 0.000 0.409 243 K N 1.055 121.661 120.400 0.343 0.000 2.578 243 K HA 0.642 4.961 4.320 -0.001 0.000 0.287 243 K C -2.121 174.492 176.600 0.020 0.000 1.010 243 K CA -0.657 55.664 56.287 0.057 0.000 0.889 243 K CB 1.992 34.526 32.500 0.056 0.000 1.514 243 K HN 0.627 nan 8.250 nan 0.000 0.424 244 W N 0.067 121.239 121.300 -0.214 0.000 3.275 244 W HA 0.719 5.378 4.660 -0.001 0.000 0.306 244 W C -2.356 174.058 176.519 -0.175 0.000 1.259 244 W CA -0.701 56.451 57.345 -0.322 0.000 1.194 244 W CB 0.354 29.358 29.460 -0.759 0.000 1.375 244 W HN 0.618 nan 8.180 nan 0.000 0.564 245 A N 1.971 124.999 122.820 0.346 0.000 2.386 245 A HA 1.019 5.338 4.320 -0.001 0.000 0.311 245 A C -1.199 176.807 177.584 0.703 0.000 1.068 245 A CA -0.419 51.884 52.037 0.443 0.000 0.743 245 A CB 1.324 20.508 19.000 0.307 0.000 1.258 245 A HN 1.987 nan 8.150 nan 0.000 0.429 246 A N 0.869 123.979 122.820 0.483 0.000 2.515 246 A HA 0.772 5.092 4.320 -0.001 0.000 0.298 246 A C -0.995 176.498 177.584 -0.153 0.000 1.059 246 A CA -0.447 51.697 52.037 0.179 0.000 0.698 246 A CB 1.451 20.500 19.000 0.082 0.000 1.289 246 A HN 1.853 nan 8.150 nan 0.000 0.404 247 V N 0.227 119.847 119.914 -0.490 0.000 2.789 247 V HA 0.641 4.761 4.120 -0.001 0.000 0.311 247 V C -0.251 175.572 176.094 -0.450 0.000 1.073 247 V CA -0.945 61.044 62.300 -0.519 0.000 0.921 247 V CB 1.522 32.875 31.823 -0.784 0.000 1.009 247 V HN 0.714 nan 8.190 nan 0.000 0.426 248 V N 3.665 123.382 119.914 -0.329 0.000 2.408 248 V HA 0.407 4.526 4.120 -0.001 0.000 0.267 248 V C 0.128 176.006 176.094 -0.358 0.000 1.047 248 V CA -0.218 61.903 62.300 -0.299 0.000 0.937 248 V CB 0.995 32.687 31.823 -0.218 0.000 0.999 248 V HN 0.656 nan 8.190 nan 0.000 0.472 249 V N 7.228 126.903 119.914 -0.398 0.000 2.581 249 V HA 0.426 4.545 4.120 -0.001 0.000 0.303 249 V C -2.311 173.645 176.094 -0.230 0.000 1.041 249 V CA -2.224 59.837 62.300 -0.398 0.000 0.907 249 V CB 2.293 33.740 31.823 -0.627 0.000 0.994 249 V HN 0.716 nan 8.190 nan 0.000 0.442 250 P HA 0.085 nan 4.420 nan 0.000 0.266 250 P C -0.096 177.187 177.300 -0.028 0.000 1.215 250 P CA -0.082 62.967 63.100 -0.085 0.000 0.763 250 P CB 0.155 31.823 31.700 -0.054 0.000 0.806 251 S N 2.202 117.906 115.700 0.006 0.000 3.106 251 S HA 0.308 4.777 4.470 -0.001 0.000 0.304 251 S C 1.229 175.875 174.600 0.076 0.000 1.118 251 S CA 0.174 58.403 58.200 0.049 0.000 1.403 251 S CB -0.907 62.336 63.200 0.071 0.000 1.555 251 S HN 0.714 nan 8.310 nan 0.000 0.584 252 G N 2.565 111.416 108.800 0.084 0.000 4.213 252 G HA2 0.123 4.082 3.960 -0.001 0.000 0.206 252 G HA3 0.123 4.082 3.960 -0.001 0.000 0.206 252 G C -0.374 174.595 174.900 0.116 0.000 1.421 252 G CA -0.364 44.792 45.100 0.094 0.000 0.997 252 G HN 0.631 nan 8.290 nan 0.000 0.456 253 E N 1.070 121.343 120.200 0.120 0.000 2.167 253 E HA 0.656 5.006 4.350 -0.001 0.000 0.247 253 E C 0.167 176.901 176.600 0.222 0.000 0.961 253 E CA -0.292 56.206 56.400 0.164 0.000 0.797 253 E CB 1.767 31.562 29.700 0.159 0.000 1.182 253 E HN 0.383 nan 8.360 nan 0.000 0.437 254 E N 1.522 121.873 120.200 0.251 0.000 2.256 254 E HA -0.085 4.265 4.350 -0.001 0.000 0.198 254 E C 1.187 178.034 176.600 0.411 0.000 0.908 254 E CA 0.312 56.884 56.400 0.288 0.000 0.915 254 E CB 0.372 30.260 29.700 0.313 0.000 0.890 254 E HN 0.558 nan 8.360 nan 0.000 0.484 255 Q N 0.509 120.539 119.800 0.384 0.000 2.415 255 Q HA 0.059 4.398 4.340 -0.001 0.000 0.206 255 Q C 0.817 176.966 176.000 0.249 0.000 0.946 255 Q CA 0.350 56.344 55.803 0.319 0.000 0.951 255 Q CB 0.229 29.070 28.738 0.172 0.000 1.026 255 Q HN 0.057 nan 8.270 nan 0.000 0.510 256 R N -0.203 120.458 120.500 0.268 0.000 2.297 256 R HA 0.147 4.487 4.340 -0.001 0.000 0.197 256 R C -0.168 176.214 176.300 0.137 0.000 0.943 256 R CA 0.116 56.319 56.100 0.172 0.000 1.038 256 R CB -0.249 30.130 30.300 0.131 0.000 0.957 256 R HN 0.226 nan 8.270 nan 0.000 0.484 257 Y N 0.147 120.561 120.300 0.189 0.000 2.326 257 Y HA 0.286 4.835 4.550 -0.001 0.000 0.337 257 Y C 0.483 176.613 175.900 0.384 0.000 1.023 257 Y CA -0.250 58.015 58.100 0.275 0.000 1.143 257 Y CB 1.852 40.450 38.460 0.230 0.000 1.183 257 Y HN -0.275 nan 8.280 nan 0.000 0.485 258 T N 3.763 118.569 114.554 0.420 0.000 2.840 258 T HA 0.323 4.673 4.350 -0.001 0.000 0.287 258 T C -1.168 173.591 174.700 0.099 0.000 0.991 258 T CA -0.588 61.662 62.100 0.250 0.000 0.964 258 T CB 0.103 69.041 68.868 0.117 0.000 0.954 258 T HN 0.829 nan 8.240 nan 0.000 0.438 259 c N 7.008 125.419 118.600 -0.316 0.000 2.325 259 c HA 0.779 5.348 4.570 -0.001 0.000 0.347 259 c C -0.044 173.892 174.090 -0.257 0.000 1.263 259 c CA -0.319 55.604 56.329 -0.677 0.000 1.806 259 c CB -1.706 39.780 42.510 -1.708 0.000 2.405 259 c HN 1.104 nan 8.230 nan 0.000 0.537 260 H N 3.947 122.865 119.070 -0.252 0.000 2.622 260 H HA 0.767 5.322 4.556 -0.001 0.000 0.363 260 H C -1.058 174.181 175.328 -0.148 0.000 1.151 260 H CA -0.670 55.286 56.048 -0.154 0.000 1.184 260 H CB 1.944 31.655 29.762 -0.086 0.000 1.643 260 H HN 0.749 nan 8.280 nan 0.000 0.531 261 V N 2.433 122.014 119.914 -0.555 0.000 2.733 261 V HA 0.385 4.505 4.120 -0.001 0.000 0.306 261 V C -0.784 175.058 176.094 -0.420 0.000 1.084 261 V CA -0.969 61.051 62.300 -0.467 0.000 0.905 261 V CB 1.347 32.986 31.823 -0.308 0.000 1.010 261 V HN 1.021 nan 8.190 nan 0.000 0.424 262 Q N 3.421 123.019 119.800 -0.338 0.000 2.266 262 Q HA 0.689 5.028 4.340 -0.001 0.000 0.261 262 Q C -1.071 174.901 176.000 -0.047 0.000 0.985 262 Q CA -0.645 55.053 55.803 -0.176 0.000 0.873 262 Q CB 2.598 31.250 28.738 -0.143 0.000 1.306 262 Q HN 1.029 nan 8.270 nan 0.000 0.447 263 H N 1.108 120.100 119.070 -0.130 0.000 3.159 263 H HA 0.034 4.590 4.556 -0.001 0.000 0.313 263 H C -1.050 174.255 175.328 -0.039 0.000 1.071 263 H CA -0.312 55.679 56.048 -0.095 0.000 1.451 263 H CB 1.630 31.316 29.762 -0.127 0.000 2.075 263 H HN 0.780 nan 8.280 nan 0.000 0.443 264 E N 3.271 123.226 120.200 -0.408 0.000 2.860 264 E HA 0.224 4.573 4.350 -0.001 0.000 0.318 264 E C 0.458 176.917 176.600 -0.235 0.000 1.481 264 E CA 0.304 56.550 56.400 -0.256 0.000 1.613 264 E CB 0.027 29.608 29.700 -0.199 0.000 1.279 264 E HN 0.655 nan 8.360 nan 0.000 0.489 269 P HA 0.024 nan 4.420 nan 0.000 0.245 269 P C 0.198 177.535 177.300 0.062 0.000 1.347 269 P CA -0.132 62.974 63.100 0.010 0.000 1.314 269 P CB -0.420 31.355 31.700 0.124 0.000 1.679 270 L N 1.795 123.020 121.223 0.003 0.000 2.485 270 L HA 0.261 4.601 4.340 -0.001 0.000 0.275 270 L C -0.054 176.857 176.870 0.069 0.000 1.207 270 L CA 0.606 55.467 54.840 0.034 0.000 0.855 270 L CB -0.616 41.450 42.059 0.011 0.000 1.114 270 L HN 0.253 nan 8.230 nan 0.000 0.485 271 M N 3.603 123.265 119.600 0.102 0.000 2.395 271 M HA 0.771 5.250 4.480 -0.001 0.000 0.307 271 M C -1.372 174.963 176.300 0.057 0.000 1.091 271 M CA -0.808 54.563 55.300 0.119 0.000 0.919 271 M CB 2.388 35.058 32.600 0.118 0.000 1.662 271 M HN 0.601 nan 8.290 nan 0.000 0.440 272 L N 3.177 124.422 121.223 0.037 0.000 2.540 272 L HA 0.799 5.139 4.340 -0.001 0.000 0.256 272 L C -1.214 175.692 176.870 0.059 0.000 1.001 272 L CA -0.117 54.747 54.840 0.041 0.000 0.843 272 L CB 2.568 44.645 42.059 0.030 0.000 1.436 272 L HN 0.993 nan 8.230 nan 0.000 0.410 273 R N 0.734 121.305 120.500 0.118 0.000 2.844 273 R HA 0.536 4.875 4.340 -0.001 0.000 0.264 273 R C -1.515 174.958 176.300 0.287 0.000 1.077 273 R CA -0.914 55.315 56.100 0.215 0.000 0.953 273 R CB 0.565 30.997 30.300 0.220 0.000 1.272 273 R HN 0.505 nan 8.270 nan 0.000 0.447 274 W N 0.000 121.381 121.300 0.134 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.397 57.345 0.087 0.000 1.226 274 W CB 0.000 29.506 29.460 0.076 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535