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 1dhf_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNCIVAVSQN MGIGKNGDLP WPPLRNEFRY FQRMTTTSSV EGKQNLVIMG DATA SEQUENCE KKTWFSIPEK NRPLKGRINL VLSRELKEPP QGAHFLSRSL DDALKLTEQP DATA SEQUENCE ELANKVDMVW IVGGSSVYKE AMNHPGHLKL FVTRIMQDFE SDTFFPEIDL DATA SEQUENCE EKYKLLPEYP GVLSDVQEEK GIKYKFEVYE KN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.720 176.870 -0.250 0.000 1.165 4 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 4 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 5 N N 1.812 120.247 118.700 -0.443 0.000 2.430 5 N HA 0.761 5.503 4.740 0.003 0.000 0.298 5 N C -1.018 174.415 175.510 -0.129 0.000 1.130 5 N CA -0.258 52.514 53.050 -0.463 0.000 0.894 5 N CB 2.543 40.169 38.487 -1.435 0.000 1.209 5 N HN 0.753 nan 8.380 nan 0.000 0.503 6 C N 1.291 120.679 119.300 0.147 0.000 2.417 6 C HA 0.629 5.090 4.460 0.003 0.000 0.324 6 C C 0.340 175.606 174.990 0.461 0.000 1.240 6 C CA -0.706 58.520 59.018 0.347 0.000 1.632 6 C CB 0.451 28.397 27.740 0.344 0.000 2.241 6 C HN 0.663 nan 8.230 nan 0.000 0.499 7 I N 2.714 123.589 120.570 0.508 0.000 2.647 7 I HA 0.853 5.024 4.170 0.003 0.000 0.295 7 I C -1.149 175.158 176.117 0.317 0.000 1.078 7 I CA -0.262 61.294 61.300 0.427 0.000 1.048 7 I CB 1.609 39.802 38.000 0.321 0.000 1.239 7 I HN 0.513 nan 8.210 nan 0.000 0.421 8 V N 6.005 126.004 119.914 0.141 0.000 3.177 8 V HA 0.832 4.954 4.120 0.003 0.000 0.287 8 V C -1.655 174.452 176.094 0.022 0.000 1.465 8 V CA -0.170 62.107 62.300 -0.038 0.000 1.020 8 V CB 2.139 33.510 31.823 -0.754 0.000 1.152 8 V HN 0.883 nan 8.190 nan 0.000 0.448 9 A N 4.491 127.371 122.820 0.100 0.000 2.330 9 A HA 0.928 5.250 4.320 0.003 0.000 0.313 9 A C -0.826 176.805 177.584 0.080 0.000 1.124 9 A CA -0.049 52.035 52.037 0.078 0.000 0.774 9 A CB 1.574 20.710 19.000 0.228 0.000 1.198 9 A HN 2.023 nan 8.150 nan 0.000 0.465 10 V N 0.865 120.724 119.914 -0.092 0.000 2.789 10 V HA 0.856 4.977 4.120 0.003 0.000 0.311 10 V C 0.183 176.227 176.094 -0.084 0.000 1.073 10 V CA -0.252 62.078 62.300 0.049 0.000 0.921 10 V CB 1.124 32.965 31.823 0.030 0.000 1.009 10 V HN 1.251 nan 8.190 nan 0.000 0.426 11 S N 2.068 117.835 115.700 0.112 0.000 2.617 11 S HA 0.202 4.674 4.470 0.003 0.000 0.259 11 S C 1.043 175.728 174.600 0.142 0.000 1.301 11 S CA 0.610 58.890 58.200 0.134 0.000 0.984 11 S CB 0.905 64.387 63.200 0.469 0.000 0.954 11 S HN 1.016 nan 8.310 nan 0.000 0.572 12 Q N 1.415 121.295 119.800 0.133 0.000 2.096 12 Q HA -0.255 4.086 4.340 0.003 0.000 0.208 12 Q C 1.571 177.647 176.000 0.127 0.000 0.993 12 Q CA 2.197 58.058 55.803 0.098 0.000 0.862 12 Q CB -0.395 28.386 28.738 0.072 0.000 0.915 12 Q HN 0.903 nan 8.270 nan 0.000 0.416 13 N N -0.525 118.281 118.700 0.176 0.000 2.515 13 N HA -0.095 4.646 4.740 0.003 0.000 0.191 13 N C -0.022 175.667 175.510 0.297 0.000 1.182 13 N CA 0.892 54.068 53.050 0.210 0.000 0.879 13 N CB 0.182 38.810 38.487 0.235 0.000 0.984 13 N HN 0.330 nan 8.380 nan 0.000 0.453 14 M N -2.456 117.315 119.600 0.284 0.000 2.943 14 M HA -0.117 4.365 4.480 0.003 0.000 0.198 14 M C 0.496 177.046 176.300 0.416 0.000 0.606 14 M CA 0.788 56.292 55.300 0.341 0.000 0.744 14 M CB -2.549 30.251 32.600 0.334 0.000 2.671 14 M HN 0.310 nan 8.290 nan 0.000 0.342 15 G N 1.172 110.181 108.800 0.348 0.000 2.467 15 G HA2 0.578 4.539 3.960 0.003 0.000 0.257 15 G HA3 0.578 4.539 3.960 0.003 0.000 0.257 15 G C 0.970 175.986 174.900 0.193 0.000 1.227 15 G CA -0.066 45.064 45.100 0.050 0.000 0.835 15 G HN 0.692 nan 8.290 nan 0.000 0.556 16 I N -0.868 119.727 120.570 0.043 0.000 4.526 16 I HA 0.508 4.679 4.170 0.003 0.000 0.330 16 I C 0.713 176.738 176.117 -0.153 0.000 1.323 16 I CA -0.290 61.067 61.300 0.094 0.000 1.218 16 I CB 0.854 38.986 38.000 0.221 0.000 1.233 16 I HN 0.562 nan 8.210 nan 0.000 0.430 17 G N 1.261 109.934 108.800 -0.213 0.000 2.690 17 G HA2 0.680 4.642 3.960 0.003 0.000 0.291 17 G HA3 0.680 4.642 3.960 0.003 0.000 0.291 17 G C -1.888 172.869 174.900 -0.239 0.000 1.403 17 G CA -0.711 44.246 45.100 -0.240 0.000 0.864 17 G HN 0.098 nan 8.290 nan 0.000 0.480 18 K N 0.311 120.591 120.400 -0.200 0.000 2.606 18 K HA 0.352 4.673 4.320 0.003 0.000 0.259 18 K C 0.378 176.913 176.600 -0.108 0.000 1.001 18 K CA -0.404 55.799 56.287 -0.140 0.000 0.881 18 K CB 0.412 32.835 32.500 -0.130 0.000 1.288 18 K HN 0.415 nan 8.250 nan 0.000 0.452 19 N N 2.813 121.470 118.700 -0.072 0.000 2.809 19 N HA -0.255 4.486 4.740 0.003 0.000 0.244 19 N C 0.685 176.156 175.510 -0.066 0.000 1.018 19 N CA 2.156 55.172 53.050 -0.056 0.000 0.917 19 N CB -1.084 37.373 38.487 -0.050 0.000 1.130 19 N HN 1.269 nan 8.380 nan 0.000 0.591 20 G N -1.402 107.347 108.800 -0.085 0.000 2.195 20 G HA2 -0.238 3.723 3.960 0.003 0.000 0.224 20 G HA3 -0.238 3.723 3.960 0.003 0.000 0.224 20 G C -0.299 174.529 174.900 -0.121 0.000 0.990 20 G CA 0.446 45.496 45.100 -0.082 0.000 0.639 20 G HN 0.487 nan 8.290 nan 0.000 0.514 21 D N -0.445 119.862 120.400 -0.155 0.000 2.442 21 D HA 0.631 5.272 4.640 0.003 0.000 0.254 21 D C 0.791 176.899 176.300 -0.320 0.000 1.069 21 D CA -0.658 53.218 54.000 -0.207 0.000 1.017 21 D CB 0.875 41.573 40.800 -0.170 0.000 1.172 21 D HN 0.131 nan 8.370 nan 0.000 0.561 22 L N 2.195 123.164 121.223 -0.423 0.000 2.455 22 L HA 0.119 4.461 4.340 0.003 0.000 0.272 22 L C -1.227 175.205 176.870 -0.729 0.000 1.174 22 L CA -1.100 53.273 54.840 -0.778 0.000 0.869 22 L CB 0.835 42.449 42.059 -0.742 0.000 1.130 22 L HN 0.304 nan 8.230 nan 0.000 0.474 23 P HA -0.065 nan 4.420 nan 0.000 0.233 23 P C -0.881 176.150 177.300 -0.450 0.000 1.167 23 P CA 0.668 63.511 63.100 -0.429 0.000 0.770 23 P CB 0.014 31.601 31.700 -0.188 0.000 0.837 24 W N -0.422 120.576 121.300 -0.504 0.000 2.799 24 W HA 0.705 5.366 4.660 0.003 0.000 0.349 24 W C -2.795 173.533 176.519 -0.320 0.000 1.100 24 W CA -3.200 53.663 57.345 -0.803 0.000 1.174 24 W CB -0.853 27.801 29.460 -1.343 0.000 1.427 24 W HN -0.364 nan 8.180 nan 0.000 0.547 25 P HA 0.147 nan 4.420 nan 0.000 0.272 25 P C -2.182 175.171 177.300 0.087 0.000 1.230 25 P CA -1.090 62.036 63.100 0.045 0.000 0.788 25 P CB -0.089 31.653 31.700 0.070 0.000 0.949 26 P HA 0.067 nan 4.420 nan 0.000 0.264 26 P C -0.616 176.480 177.300 -0.341 0.000 1.193 26 P CA 0.686 63.767 63.100 -0.031 0.000 0.763 26 P CB 0.380 32.145 31.700 0.109 0.000 0.810 27 L N 4.335 125.018 121.223 -0.900 0.000 2.337 27 L HA 0.319 4.661 4.340 0.003 0.000 0.269 27 L C 2.086 178.427 176.870 -0.882 0.000 1.018 27 L CA -0.715 53.726 54.840 -0.665 0.000 0.876 27 L CB 1.311 43.053 42.059 -0.528 0.000 1.236 27 L HN 0.417 nan 8.230 nan 0.000 0.436 28 R N 2.431 122.653 120.500 -0.464 0.000 2.113 28 R HA -0.215 4.126 4.340 0.003 0.000 0.244 28 R C 0.891 177.140 176.300 -0.084 0.000 1.142 28 R CA 2.153 58.119 56.100 -0.223 0.000 0.953 28 R CB 0.003 30.261 30.300 -0.070 0.000 0.860 28 R HN 0.609 nan 8.270 nan 0.000 0.438 29 N N 0.678 119.362 118.700 -0.027 0.000 2.270 29 N HA -0.119 4.623 4.740 0.003 0.000 0.181 29 N C 1.658 177.291 175.510 0.205 0.000 1.016 29 N CA 0.802 53.921 53.050 0.116 0.000 0.870 29 N CB -0.262 38.321 38.487 0.160 0.000 0.979 29 N HN 0.350 nan 8.380 nan 0.000 0.431 30 E N 0.541 120.785 120.200 0.072 0.000 2.072 30 E HA -0.063 4.288 4.350 0.003 0.000 0.191 30 E C 1.403 178.230 176.600 0.377 0.000 0.985 30 E CA 0.677 57.156 56.400 0.132 0.000 0.801 30 E CB -0.101 29.427 29.700 -0.287 0.000 0.750 30 E HN 0.162 nan 8.360 nan 0.000 0.452 31 F N 1.113 121.139 119.950 0.126 0.000 2.216 31 F HA -0.064 4.464 4.527 0.002 0.000 0.300 31 F C 2.479 178.372 175.800 0.154 0.000 1.085 31 F CA 0.688 58.745 58.000 0.094 0.000 1.326 31 F CB -0.796 38.216 39.000 0.019 0.000 1.027 31 F HN 0.066 nan 8.300 nan 0.000 0.497 32 R N -0.187 120.519 120.500 0.344 0.000 2.075 32 R HA -0.212 4.130 4.340 0.003 0.000 0.232 32 R C 2.279 178.704 176.300 0.209 0.000 1.126 32 R CA 1.314 57.551 56.100 0.229 0.000 0.963 32 R CB -1.171 29.236 30.300 0.179 0.000 0.858 32 R HN 0.359 nan 8.270 nan 0.000 0.435 33 Y N 0.175 120.551 120.300 0.126 0.000 2.242 33 Y HA -0.231 4.321 4.550 0.002 0.000 0.291 33 Y C 1.994 177.872 175.900 -0.037 0.000 1.137 33 Y CA 1.937 60.035 58.100 -0.003 0.000 1.181 33 Y CB -0.626 37.798 38.460 -0.059 0.000 0.989 33 Y HN 0.113 nan 8.280 nan 0.000 0.527 34 F N 0.870 120.776 119.950 -0.072 0.000 2.234 34 F HA -0.175 4.354 4.527 0.003 0.000 0.299 34 F C 2.447 178.042 175.800 -0.341 0.000 1.087 34 F CA 1.732 59.577 58.000 -0.259 0.000 1.340 34 F CB -0.335 38.639 39.000 -0.045 0.000 1.031 34 F HN 0.152 nan 8.300 nan 0.000 0.500 35 Q N 0.436 120.263 119.800 0.045 0.000 2.083 35 Q HA -0.189 4.153 4.340 0.003 0.000 0.198 35 Q C 2.461 178.300 176.000 -0.268 0.000 0.969 35 Q CA 1.200 56.967 55.803 -0.061 0.000 0.838 35 Q CB -0.130 28.638 28.738 0.050 0.000 0.900 35 Q HN 0.437 nan 8.270 nan 0.000 0.436 36 R N -0.360 119.979 120.500 -0.268 0.000 2.075 36 R HA -0.137 4.205 4.340 0.003 0.000 0.230 36 R C 2.414 178.431 176.300 -0.472 0.000 1.140 36 R CA 1.763 57.689 56.100 -0.291 0.000 0.928 36 R CB -0.100 30.060 30.300 -0.232 0.000 0.834 36 R HN 0.263 nan 8.270 nan 0.000 0.429 37 M N 0.226 119.386 119.600 -0.733 0.000 2.073 37 M HA -0.171 4.310 4.480 0.003 0.000 0.258 37 M C 2.426 177.987 176.300 -1.232 0.000 1.070 37 M CA 2.485 57.208 55.300 -0.962 0.000 1.103 37 M CB -1.672 30.134 32.600 -1.325 0.000 1.321 37 M HN 0.332 nan 8.290 nan 0.000 0.405 38 T N -3.048 110.596 114.554 -1.517 0.000 3.023 38 T HA -0.016 4.335 4.350 0.003 0.000 0.266 38 T C 1.576 175.811 174.700 -0.776 0.000 1.093 38 T CA 1.558 62.677 62.100 -1.636 0.000 1.129 38 T CB -0.571 67.314 68.868 -1.637 0.000 0.899 38 T HN 0.389 nan 8.240 nan 0.000 0.491 39 T N 1.409 115.651 114.554 -0.519 0.000 2.939 39 T HA 0.084 4.435 4.350 0.003 0.000 0.254 39 T C 0.954 175.550 174.700 -0.174 0.000 1.041 39 T CA 0.477 62.415 62.100 -0.270 0.000 1.142 39 T CB -0.575 68.181 68.868 -0.186 0.000 0.874 39 T HN 0.366 nan 8.240 nan 0.000 0.452 40 T N 3.695 118.135 114.554 -0.190 0.000 2.765 40 T HA 0.233 4.584 4.350 0.003 0.000 0.284 40 T C 0.165 174.849 174.700 -0.028 0.000 0.946 40 T CA -0.024 62.019 62.100 -0.096 0.000 1.185 40 T CB 0.207 69.023 68.868 -0.086 0.000 0.887 40 T HN 0.261 nan 8.240 nan 0.000 0.532 41 S N 2.436 118.132 115.700 -0.008 0.000 2.525 41 S HA 0.289 4.760 4.470 0.003 0.000 0.278 41 S C 1.564 176.180 174.600 0.026 0.000 1.234 41 S CA -0.527 57.687 58.200 0.023 0.000 1.058 41 S CB 0.813 64.021 63.200 0.014 0.000 0.983 41 S HN 0.728 nan 8.310 nan 0.000 0.495 42 S N 3.910 119.633 115.700 0.039 0.000 2.436 42 S HA 0.076 4.548 4.470 0.003 0.000 0.228 42 S C 0.601 175.217 174.600 0.026 0.000 1.014 42 S CA 0.147 58.369 58.200 0.038 0.000 0.950 42 S CB -0.355 62.875 63.200 0.049 0.000 0.784 42 S HN 0.506 nan 8.310 nan 0.000 0.504 43 V N 2.570 122.498 119.914 0.023 0.000 2.716 43 V HA 0.284 4.406 4.120 0.003 0.000 0.304 43 V C 0.067 176.169 176.094 0.014 0.000 1.053 43 V CA -1.055 61.255 62.300 0.018 0.000 0.984 43 V CB 1.449 33.282 31.823 0.017 0.000 1.021 43 V HN 0.412 nan 8.190 nan 0.000 0.467 44 E N 2.517 122.724 120.200 0.012 0.000 2.406 44 E HA 0.303 4.654 4.350 0.003 0.000 0.258 44 E C 1.131 177.737 176.600 0.011 0.000 1.043 44 E CA 0.708 57.114 56.400 0.011 0.000 0.929 44 E CB 0.221 29.927 29.700 0.010 0.000 0.969 44 E HN 1.075 nan 8.360 nan 0.000 0.462 45 G N 3.486 112.292 108.800 0.010 0.000 2.258 45 G HA2 -0.319 3.643 3.960 0.003 0.000 0.274 45 G HA3 -0.319 3.643 3.960 0.003 0.000 0.274 45 G C 0.034 174.942 174.900 0.013 0.000 1.021 45 G CA 0.358 45.465 45.100 0.011 0.000 0.798 45 G HN 0.387 nan 8.290 nan 0.000 0.507 46 K N -0.543 119.865 120.400 0.013 0.000 2.166 46 K HA 0.553 4.875 4.320 0.003 0.000 0.245 46 K C 0.243 176.852 176.600 0.014 0.000 0.967 46 K CA -0.643 55.653 56.287 0.015 0.000 0.863 46 K CB 1.688 34.197 32.500 0.015 0.000 1.107 46 K HN 0.335 nan 8.250 nan 0.000 0.436 47 Q N 0.786 120.595 119.800 0.015 0.000 2.297 47 Q HA 0.310 4.652 4.340 0.003 0.000 0.269 47 Q C -0.799 175.212 176.000 0.017 0.000 1.051 47 Q CA -0.906 54.903 55.803 0.010 0.000 0.869 47 Q CB 1.610 30.352 28.738 0.006 0.000 1.346 47 Q HN 0.374 nan 8.270 nan 0.000 0.457 48 N N 0.893 119.605 118.700 0.021 0.000 2.492 48 N HA 0.404 5.146 4.740 0.003 0.000 0.289 48 N C -1.325 174.210 175.510 0.042 0.000 1.133 48 N CA -0.461 52.629 53.050 0.068 0.000 0.961 48 N CB 1.098 39.664 38.487 0.132 0.000 1.186 48 N HN 0.379 nan 8.380 nan 0.000 0.493 49 L N 1.474 122.735 121.223 0.063 0.000 2.309 49 L HA 0.576 4.917 4.340 0.003 0.000 0.282 49 L C -0.727 176.199 176.870 0.092 0.000 1.036 49 L CA -0.767 54.093 54.840 0.033 0.000 0.806 49 L CB 1.314 43.373 42.059 0.001 0.000 1.220 49 L HN 0.365 nan 8.230 nan 0.000 0.429 50 V N 3.246 123.202 119.914 0.069 0.000 2.495 50 V HA 0.651 4.772 4.120 0.003 0.000 0.298 50 V C -0.335 175.812 176.094 0.089 0.000 1.031 50 V CA -0.566 61.800 62.300 0.110 0.000 0.871 50 V CB 1.429 33.304 31.823 0.086 0.000 0.988 50 V HN 0.699 nan 8.190 nan 0.000 0.432 51 I N 6.148 126.772 120.570 0.091 0.000 2.509 51 I HA 0.755 4.927 4.170 0.003 0.000 0.293 51 I C -0.182 175.963 176.117 0.047 0.000 1.020 51 I CA -0.645 60.681 61.300 0.043 0.000 1.088 51 I CB 2.095 40.100 38.000 0.008 0.000 1.267 51 I HN 0.923 nan 8.210 nan 0.000 0.430 52 M N 3.707 123.321 119.600 0.022 0.000 2.534 52 M HA 0.667 5.148 4.480 0.003 0.000 0.280 52 M C -0.796 175.494 176.300 -0.017 0.000 1.217 52 M CA -0.721 54.585 55.300 0.009 0.000 0.893 52 M CB 1.767 34.411 32.600 0.074 0.000 1.730 52 M HN 0.480 nan 8.290 nan 0.000 0.483 53 G N 0.855 109.636 108.800 -0.031 0.000 2.562 53 G HA2 0.304 4.266 3.960 0.003 0.000 0.275 53 G HA3 0.304 4.266 3.960 0.003 0.000 0.275 53 G C 0.196 175.097 174.900 0.002 0.000 1.196 53 G CA -0.563 44.522 45.100 -0.026 0.000 0.908 53 G HN 0.979 nan 8.290 nan 0.000 0.524 54 K N -0.218 120.184 120.400 0.003 0.000 2.015 54 K HA -0.186 4.135 4.320 0.003 0.000 0.216 54 K C 2.460 179.141 176.600 0.135 0.000 1.052 54 K CA 1.635 57.943 56.287 0.035 0.000 0.937 54 K CB -0.126 32.422 32.500 0.079 0.000 0.719 54 K HN 0.245 nan 8.250 nan 0.000 0.446 55 K N 0.072 120.557 120.400 0.143 0.000 2.113 55 K HA -0.123 4.198 4.320 0.003 0.000 0.208 55 K C 2.111 178.780 176.600 0.116 0.000 1.047 55 K CA 1.796 58.176 56.287 0.155 0.000 0.928 55 K CB -0.755 31.790 32.500 0.075 0.000 0.716 55 K HN 0.310 nan 8.250 nan 0.000 0.446 56 T N 0.348 114.941 114.554 0.065 0.000 2.904 56 T HA -0.111 4.240 4.350 0.003 0.000 0.267 56 T C 1.352 176.075 174.700 0.038 0.000 1.059 56 T CA 0.649 62.765 62.100 0.026 0.000 1.137 56 T CB -0.146 68.723 68.868 0.001 0.000 0.879 56 T HN 0.448 nan 8.240 nan 0.000 0.467 57 W N 1.156 122.355 121.300 -0.170 0.000 2.355 57 W HA -0.158 4.503 4.660 0.002 0.000 0.309 57 W C 1.263 177.635 176.519 -0.246 0.000 1.206 57 W CA 0.700 57.881 57.345 -0.273 0.000 1.284 57 W CB -0.435 28.728 29.460 -0.495 0.000 1.145 57 W HN 0.203 nan 8.180 nan 0.000 0.502 58 F N 1.894 121.886 119.950 0.071 0.000 2.333 58 F HA -0.191 4.337 4.527 0.003 0.000 0.300 58 F C 2.865 178.582 175.800 -0.139 0.000 1.083 58 F CA 1.759 59.724 58.000 -0.059 0.000 1.395 58 F CB -1.220 37.807 39.000 0.045 0.000 1.056 58 F HN -0.100 nan 8.300 nan 0.000 0.529 59 S N -0.741 114.968 115.700 0.015 0.000 2.603 59 S HA 0.125 4.596 4.470 0.003 0.000 0.220 59 S C 0.583 175.077 174.600 -0.177 0.000 0.967 59 S CA -0.121 58.031 58.200 -0.080 0.000 0.920 59 S CB -0.872 62.267 63.200 -0.102 0.000 0.773 59 S HN 0.170 nan 8.310 nan 0.000 0.529 60 I N 2.655 123.082 120.570 -0.238 0.000 2.365 60 I HA 0.348 4.520 4.170 0.003 0.000 0.291 60 I C -2.489 173.469 176.117 -0.266 0.000 1.004 60 I CA -2.870 58.250 61.300 -0.301 0.000 1.311 60 I CB 1.109 38.873 38.000 -0.393 0.000 1.401 60 I HN -0.072 nan 8.210 nan 0.000 0.491 61 P HA -0.079 nan 4.420 nan 0.000 0.261 61 P C 0.664 177.855 177.300 -0.180 0.000 1.183 61 P CA 0.263 63.265 63.100 -0.163 0.000 0.761 61 P CB 0.446 32.062 31.700 -0.140 0.000 0.785 62 E N 5.465 125.577 120.200 -0.147 0.000 2.136 62 E HA -0.320 4.032 4.350 0.003 0.000 0.202 62 E C 1.234 177.755 176.600 -0.131 0.000 1.019 62 E CA 1.513 57.827 56.400 -0.143 0.000 0.819 62 E CB -0.079 29.576 29.700 -0.075 0.000 0.739 62 E HN 0.260 nan 8.360 nan 0.000 0.458 63 K N 0.115 120.456 120.400 -0.098 0.000 2.555 63 K HA -0.046 4.276 4.320 0.003 0.000 0.193 63 K C 0.516 177.065 176.600 -0.085 0.000 1.032 63 K CA 0.612 56.855 56.287 -0.073 0.000 1.004 63 K CB 0.047 32.515 32.500 -0.054 0.000 0.804 63 K HN 0.140 nan 8.250 nan 0.000 0.496 64 N N 0.759 119.381 118.700 -0.130 0.000 2.227 64 N HA 0.077 4.819 4.740 0.003 0.000 0.196 64 N C -0.373 175.036 175.510 -0.169 0.000 1.142 64 N CA -0.057 52.913 53.050 -0.134 0.000 0.887 64 N CB 0.543 38.938 38.487 -0.154 0.000 1.022 64 N HN 0.146 nan 8.380 nan 0.000 0.500 65 R N 1.550 121.905 120.500 -0.243 0.000 2.308 65 R HA 0.310 4.652 4.340 0.003 0.000 0.305 65 R C -2.146 174.105 176.300 -0.081 0.000 1.053 65 R CA -1.220 54.679 56.100 -0.335 0.000 0.957 65 R CB 0.972 30.837 30.300 -0.726 0.000 1.022 65 R HN 0.101 nan 8.270 nan 0.000 0.461 66 P HA 0.104 nan 4.420 nan 0.000 0.279 66 P C -0.557 176.795 177.300 0.088 0.000 1.252 66 P CA -0.516 62.697 63.100 0.188 0.000 0.811 66 P CB 0.884 32.844 31.700 0.434 0.000 1.035 67 L N 1.064 122.343 121.223 0.093 0.000 2.559 67 L HA 0.049 4.390 4.340 0.003 0.000 0.274 67 L C 1.158 178.061 176.870 0.055 0.000 1.205 67 L CA 0.267 55.134 54.840 0.045 0.000 0.907 67 L CB -0.520 41.577 42.059 0.064 0.000 1.153 67 L HN 0.342 nan 8.230 nan 0.000 0.490 68 K N 1.772 122.188 120.400 0.027 0.000 2.298 68 K HA 0.362 4.684 4.320 0.003 0.000 0.280 68 K C 0.859 177.458 176.600 -0.001 0.000 1.032 68 K CA 0.893 57.194 56.287 0.024 0.000 0.958 68 K CB 0.999 33.507 32.500 0.013 0.000 0.978 68 K HN 0.731 nan 8.250 nan 0.000 0.472 69 G N 2.200 111.004 108.800 0.006 0.000 2.157 69 G HA2 -0.286 3.676 3.960 0.003 0.000 0.248 69 G HA3 -0.286 3.676 3.960 0.003 0.000 0.248 69 G C -0.057 174.825 174.900 -0.029 0.000 0.979 69 G CA 0.109 45.202 45.100 -0.011 0.000 0.650 69 G HN 0.527 nan 8.290 nan 0.000 0.529 70 R N -1.112 119.366 120.500 -0.036 0.000 2.836 70 R HA 0.713 5.055 4.340 0.003 0.000 0.269 70 R C -0.149 176.047 176.300 -0.174 0.000 1.010 70 R CA -0.997 55.058 56.100 -0.075 0.000 0.930 70 R CB 1.332 31.592 30.300 -0.067 0.000 1.218 70 R HN 0.169 nan 8.270 nan 0.000 0.473 71 I N 1.238 121.672 120.570 -0.227 0.000 2.396 71 I HA 0.233 4.405 4.170 0.003 0.000 0.292 71 I C -0.090 175.823 176.117 -0.339 0.000 0.999 71 I CA -0.220 60.760 61.300 -0.533 0.000 1.310 71 I CB 0.978 38.845 38.000 -0.221 0.000 1.404 71 I HN 0.302 nan 8.210 nan 0.000 0.496 72 N N 6.885 125.307 118.700 -0.464 0.000 2.392 72 N HA 0.557 5.298 4.740 0.003 0.000 0.283 72 N C -1.311 174.266 175.510 0.111 0.000 1.003 72 N CA -0.597 52.480 53.050 0.045 0.000 0.892 72 N CB 2.695 41.366 38.487 0.306 0.000 1.193 72 N HN 0.391 nan 8.380 nan 0.000 0.487 73 L N 2.640 123.907 121.223 0.073 0.000 2.385 73 L HA 0.526 4.867 4.340 0.003 0.000 0.273 73 L C -1.207 175.636 176.870 -0.045 0.000 0.990 73 L CA -0.749 54.125 54.840 0.057 0.000 0.821 73 L CB 1.857 43.958 42.059 0.071 0.000 1.279 73 L HN 0.170 nan 8.230 nan 0.000 0.412 74 V N 5.621 125.461 119.914 -0.123 0.000 2.417 74 V HA 0.425 4.546 4.120 0.003 0.000 0.291 74 V C -0.049 175.981 176.094 -0.107 0.000 1.024 74 V CA -0.563 61.629 62.300 -0.180 0.000 0.861 74 V CB 1.658 33.237 31.823 -0.406 0.000 0.985 74 V HN 0.571 nan 8.190 nan 0.000 0.436 75 L N 3.803 124.980 121.223 -0.078 0.000 2.295 75 L HA 0.751 5.093 4.340 0.003 0.000 0.285 75 L C 0.053 176.893 176.870 -0.049 0.000 1.035 75 L CA 0.047 54.855 54.840 -0.053 0.000 0.806 75 L CB 1.761 43.794 42.059 -0.042 0.000 1.214 75 L HN 0.786 nan 8.230 nan 0.000 0.426 76 S N 2.491 118.169 115.700 -0.038 0.000 2.582 76 S HA 0.283 4.754 4.470 0.003 0.000 0.296 76 S C 0.208 174.799 174.600 -0.015 0.000 1.118 76 S CA -0.844 57.343 58.200 -0.023 0.000 0.947 76 S CB 0.971 64.155 63.200 -0.026 0.000 1.131 76 S HN 0.642 nan 8.310 nan 0.000 0.453 77 R N 3.408 123.905 120.500 -0.005 0.000 2.276 77 R HA 0.088 4.429 4.340 0.003 0.000 0.203 77 R C 1.593 177.894 176.300 0.002 0.000 1.017 77 R CA 1.158 57.257 56.100 -0.001 0.000 1.010 77 R CB -0.549 29.753 30.300 0.003 0.000 0.900 77 R HN 0.915 nan 8.270 nan 0.000 0.469 78 E N 0.270 120.472 120.200 0.004 0.000 2.228 78 E HA 0.084 4.435 4.350 0.003 0.000 0.197 78 E C 0.421 177.027 176.600 0.009 0.000 0.909 78 E CA -0.297 56.109 56.400 0.009 0.000 0.911 78 E CB -0.094 29.616 29.700 0.016 0.000 0.887 78 E HN 0.026 nan 8.360 nan 0.000 0.481 79 L N 2.377 123.605 121.223 0.008 0.000 2.559 79 L HA -0.009 4.332 4.340 0.003 0.000 0.282 79 L C 1.498 178.366 176.870 -0.004 0.000 1.232 79 L CA -0.080 54.764 54.840 0.007 0.000 0.885 79 L CB 0.599 42.655 42.059 -0.005 0.000 1.131 79 L HN 0.168 nan 8.230 nan 0.000 0.498 80 K N 2.135 122.535 120.400 0.000 0.000 2.186 80 K HA 0.088 4.410 4.320 0.003 0.000 0.202 80 K C 0.163 176.755 176.600 -0.013 0.000 1.052 80 K CA 1.016 57.300 56.287 -0.004 0.000 0.965 80 K CB 0.445 32.945 32.500 -0.000 0.000 0.746 80 K HN 0.560 nan 8.250 nan 0.000 0.457 81 E N 0.526 120.715 120.200 -0.018 0.000 2.367 81 E HA 0.298 4.650 4.350 0.003 0.000 0.273 81 E C -2.650 173.913 176.600 -0.061 0.000 0.903 81 E CA -2.180 54.199 56.400 -0.034 0.000 0.764 81 E CB 2.100 31.783 29.700 -0.028 0.000 1.252 81 E HN -0.048 nan 8.360 nan 0.000 0.446 82 P HA 0.183 nan 4.420 nan 0.000 0.267 82 P C -2.485 174.701 177.300 -0.190 0.000 1.205 82 P CA -1.102 61.892 63.100 -0.177 0.000 0.765 82 P CB -0.572 31.014 31.700 -0.191 0.000 0.828 83 P HA -0.068 nan 4.420 nan 0.000 0.264 83 P C 0.280 177.526 177.300 -0.090 0.000 1.179 83 P CA 0.304 63.293 63.100 -0.186 0.000 0.763 83 P CB 0.215 31.560 31.700 -0.591 0.000 0.806 84 Q N 2.723 122.586 119.800 0.105 0.000 2.368 84 Q HA -0.057 4.285 4.340 0.003 0.000 0.331 84 Q C 0.975 177.118 176.000 0.239 0.000 1.086 84 Q CA 1.477 57.355 55.803 0.126 0.000 1.031 84 Q CB -0.601 28.246 28.738 0.181 0.000 1.125 84 Q HN 0.870 nan 8.270 nan 0.000 0.389 85 G N 2.105 110.977 108.800 0.121 0.000 2.268 85 G HA2 -0.282 3.679 3.960 0.003 0.000 0.240 85 G HA3 -0.282 3.679 3.960 0.003 0.000 0.240 85 G C 0.316 175.307 174.900 0.152 0.000 1.010 85 G CA 0.344 45.570 45.100 0.209 0.000 0.618 85 G HN 1.327 nan 8.290 nan 0.000 0.516 86 A N -0.299 122.422 122.820 -0.165 0.000 2.386 86 A HA 0.659 4.980 4.320 0.003 0.000 0.248 86 A C 0.905 178.330 177.584 -0.265 0.000 1.082 86 A CA 1.014 52.811 52.037 -0.399 0.000 0.789 86 A CB 0.256 18.741 19.000 -0.859 0.000 1.025 86 A HN 0.497 nan 8.150 nan 0.000 0.490 87 H N 0.269 119.197 119.070 -0.236 0.000 2.384 87 H HA 0.306 4.864 4.556 0.002 0.000 0.300 87 H C -0.469 174.463 175.328 -0.661 0.000 1.057 87 H CA 1.651 57.468 56.048 -0.385 0.000 1.370 87 H CB 0.046 29.685 29.762 -0.204 0.000 1.417 87 H HN 0.573 nan 8.280 nan 0.000 0.527 88 F N -1.126 118.823 119.950 -0.001 0.000 2.643 88 F HA 0.392 4.921 4.527 0.002 0.000 0.314 88 F C -1.201 174.529 175.800 -0.116 0.000 1.096 88 F CA -1.268 56.702 58.000 -0.051 0.000 0.953 88 F CB 2.137 41.125 39.000 -0.019 0.000 1.345 88 F HN -0.213 nan 8.300 nan 0.000 0.468 89 L N 1.247 122.544 121.223 0.123 0.000 2.385 89 L HA 0.759 5.100 4.340 0.003 0.000 0.273 89 L C -0.997 175.890 176.870 0.029 0.000 0.990 89 L CA -0.070 54.775 54.840 0.008 0.000 0.821 89 L CB 1.856 43.893 42.059 -0.037 0.000 1.279 89 L HN 0.543 nan 8.230 nan 0.000 0.412 90 S N 3.946 119.641 115.700 -0.008 0.000 2.568 90 S HA 0.612 5.083 4.470 0.003 0.000 0.293 90 S C 0.457 175.043 174.600 -0.023 0.000 1.089 90 S CA -0.907 57.282 58.200 -0.019 0.000 0.945 90 S CB 2.161 65.339 63.200 -0.037 0.000 1.077 90 S HN 0.561 nan 8.310 nan 0.000 0.485 91 R N 0.578 121.068 120.500 -0.018 0.000 2.173 91 R HA 0.337 4.678 4.340 0.003 0.000 0.208 91 R C 0.204 176.496 176.300 -0.013 0.000 1.035 91 R CA 0.341 56.433 56.100 -0.014 0.000 1.004 91 R CB -0.206 30.089 30.300 -0.008 0.000 0.917 91 R HN 0.472 nan 8.270 nan 0.000 0.462 92 S N -0.359 115.331 115.700 -0.016 0.000 2.661 92 S HA 0.248 4.720 4.470 0.003 0.000 0.285 92 S C 0.424 175.009 174.600 -0.026 0.000 1.138 92 S CA -0.669 57.523 58.200 -0.013 0.000 0.855 92 S CB 1.943 65.141 63.200 -0.003 0.000 1.136 92 S HN 0.024 nan 8.310 nan 0.000 0.484 93 L N 1.744 122.952 121.223 -0.026 0.000 2.093 93 L HA 0.009 4.350 4.340 0.003 0.000 0.208 93 L C 1.510 178.345 176.870 -0.059 0.000 1.085 93 L CA 2.078 56.887 54.840 -0.053 0.000 0.755 93 L CB -0.554 41.470 42.059 -0.058 0.000 0.904 93 L HN 0.634 nan 8.230 nan 0.000 0.435 94 D N -0.198 120.194 120.400 -0.014 0.000 2.117 94 D HA -0.170 4.472 4.640 0.003 0.000 0.197 94 D C 1.650 177.944 176.300 -0.010 0.000 0.987 94 D CA 1.482 55.492 54.000 0.018 0.000 0.829 94 D CB -0.088 40.745 40.800 0.055 0.000 0.961 94 D HN 0.407 nan 8.370 nan 0.000 0.460 95 D N 0.513 120.901 120.400 -0.019 0.000 2.178 95 D HA -0.064 4.578 4.640 0.003 0.000 0.202 95 D C 1.962 178.225 176.300 -0.061 0.000 0.974 95 D CA 0.930 54.910 54.000 -0.032 0.000 0.841 95 D CB -0.247 40.537 40.800 -0.026 0.000 0.953 95 D HN 0.133 nan 8.370 nan 0.000 0.478 96 A N 0.552 123.331 122.820 -0.069 0.000 1.898 96 A HA -0.061 4.261 4.320 0.003 0.000 0.216 96 A C 2.301 179.817 177.584 -0.113 0.000 1.181 96 A CA 0.680 52.658 52.037 -0.099 0.000 0.620 96 A CB -0.667 18.281 19.000 -0.087 0.000 0.819 96 A HN 0.180 nan 8.150 nan 0.000 0.442 97 L N -0.837 120.330 121.223 -0.094 0.000 2.046 97 L HA -0.197 4.144 4.340 0.003 0.000 0.208 97 L C 2.536 179.367 176.870 -0.065 0.000 1.077 97 L CA 1.258 56.047 54.840 -0.085 0.000 0.747 97 L CB -0.490 41.522 42.059 -0.079 0.000 0.896 97 L HN 0.210 nan 8.230 nan 0.000 0.432 98 K N 0.366 120.734 120.400 -0.053 0.000 1.987 98 K HA -0.215 4.106 4.320 0.003 0.000 0.216 98 K C 1.896 178.450 176.600 -0.077 0.000 1.051 98 K CA 1.297 57.556 56.287 -0.047 0.000 0.942 98 K CB -1.283 31.197 32.500 -0.035 0.000 0.722 98 K HN 0.064 nan 8.250 nan 0.000 0.444 99 L N 1.643 122.798 121.223 -0.113 0.000 2.171 99 L HA -0.251 4.091 4.340 0.003 0.000 0.216 99 L C 1.854 178.614 176.870 -0.183 0.000 1.084 99 L CA 2.705 57.441 54.840 -0.173 0.000 0.771 99 L CB -1.270 40.629 42.059 -0.266 0.000 0.890 99 L HN 0.548 nan 8.230 nan 0.000 0.437 100 T N -4.914 109.547 114.554 -0.155 0.000 3.085 100 T HA -0.056 4.296 4.350 0.003 0.000 0.263 100 T C 1.603 176.256 174.700 -0.078 0.000 1.127 100 T CA 0.969 62.994 62.100 -0.126 0.000 1.103 100 T CB -0.322 68.478 68.868 -0.114 0.000 0.921 100 T HN 0.479 nan 8.240 nan 0.000 0.510 101 E N 0.522 120.683 120.200 -0.065 0.000 2.478 101 E HA 0.089 4.440 4.350 0.003 0.000 0.194 101 E C 0.427 177.005 176.600 -0.036 0.000 1.045 101 E CA -0.070 56.306 56.400 -0.039 0.000 0.868 101 E CB 0.190 29.872 29.700 -0.030 0.000 0.885 101 E HN 0.474 nan 8.360 nan 0.000 0.505 102 Q N 0.724 120.494 119.800 -0.049 0.000 2.297 102 Q HA 0.022 4.363 4.340 0.003 0.000 0.267 102 Q C -1.776 174.210 176.000 -0.023 0.000 1.006 102 Q CA -1.492 54.289 55.803 -0.036 0.000 0.896 102 Q CB 0.839 29.548 28.738 -0.048 0.000 1.186 102 Q HN 0.077 nan 8.270 nan 0.000 0.392 103 P HA -0.272 nan 4.420 nan 0.000 0.216 103 P C 1.093 178.393 177.300 -0.000 0.000 1.167 103 P CA 1.383 64.480 63.100 -0.005 0.000 0.933 103 P CB 0.331 32.030 31.700 -0.001 0.000 0.793 104 E N -1.108 119.096 120.200 0.006 0.000 2.130 104 E HA -0.171 4.180 4.350 0.003 0.000 0.196 104 E C 1.853 178.465 176.600 0.019 0.000 0.998 104 E CA 1.122 57.533 56.400 0.017 0.000 0.806 104 E CB -0.994 28.723 29.700 0.028 0.000 0.738 104 E HN 0.022 nan 8.360 nan 0.000 0.459 105 L N -0.307 120.918 121.223 0.004 0.000 2.095 105 L HA 0.156 4.498 4.340 0.003 0.000 0.204 105 L C 2.248 179.112 176.870 -0.010 0.000 1.080 105 L CA 1.552 56.389 54.840 -0.004 0.000 0.759 105 L CB -1.510 40.511 42.059 -0.063 0.000 0.914 105 L HN 0.166 nan 8.230 nan 0.000 0.439 106 A N 1.072 123.881 122.820 -0.018 0.000 1.927 106 A HA -0.291 4.031 4.320 0.003 0.000 0.220 106 A C 1.842 179.423 177.584 -0.004 0.000 1.185 106 A CA 2.284 54.311 52.037 -0.016 0.000 0.639 106 A CB -1.241 17.750 19.000 -0.015 0.000 0.820 106 A HN 0.753 nan 8.150 nan 0.000 0.451 107 N N -1.313 117.389 118.700 0.003 0.000 2.521 107 N HA -0.008 4.734 4.740 0.003 0.000 0.188 107 N C 1.231 176.749 175.510 0.014 0.000 1.146 107 N CA 0.848 53.903 53.050 0.009 0.000 0.893 107 N CB 0.019 38.513 38.487 0.011 0.000 0.975 107 N HN 0.537 nan 8.380 nan 0.000 0.451 108 K N 0.135 120.546 120.400 0.018 0.000 2.350 108 K HA 0.163 4.485 4.320 0.003 0.000 0.196 108 K C -0.128 176.484 176.600 0.021 0.000 1.084 108 K CA 0.068 56.371 56.287 0.027 0.000 0.967 108 K CB 0.895 33.422 32.500 0.045 0.000 0.950 108 K HN -0.012 nan 8.250 nan 0.000 0.512 109 V N 2.390 122.311 119.914 0.011 0.000 2.509 109 V HA 0.038 4.159 4.120 0.003 0.000 0.284 109 V C 0.444 176.539 176.094 0.002 0.000 1.047 109 V CA -0.155 62.148 62.300 0.004 0.000 0.952 109 V CB 1.459 33.274 31.823 -0.014 0.000 0.988 109 V HN 0.138 nan 8.190 nan 0.000 0.469 110 D N 3.126 123.531 120.400 0.008 0.000 2.855 110 D HA 0.212 4.853 4.640 0.003 0.000 0.257 110 D C 0.522 176.817 176.300 -0.007 0.000 1.542 110 D CA 0.436 54.441 54.000 0.008 0.000 1.164 110 D CB 0.320 41.132 40.800 0.021 0.000 1.004 110 D HN 0.434 nan 8.370 nan 0.000 0.293 111 M N 1.190 120.796 119.600 0.010 0.000 2.233 111 M HA 0.360 4.841 4.480 0.003 0.000 0.355 111 M C -0.738 175.513 176.300 -0.081 0.000 1.191 111 M CA -0.814 54.447 55.300 -0.066 0.000 1.101 111 M CB 2.461 35.061 32.600 0.001 0.000 1.592 111 M HN -0.130 nan 8.290 nan 0.000 0.461 112 V N 2.651 122.429 119.914 -0.227 0.000 2.370 112 V HA 0.296 4.417 4.120 0.003 0.000 0.279 112 V C -1.156 174.719 176.094 -0.366 0.000 1.029 112 V CA -0.360 61.835 62.300 -0.175 0.000 0.870 112 V CB 0.717 32.463 31.823 -0.127 0.000 0.984 112 V HN 0.765 nan 8.190 nan 0.000 0.451 113 W N 4.878 126.128 121.300 -0.083 0.000 2.587 113 W HA 0.702 5.363 4.660 0.002 0.000 0.324 113 W C -0.567 175.942 176.519 -0.016 0.000 1.040 113 W CA -0.538 56.760 57.345 -0.077 0.000 1.222 113 W CB 1.615 30.978 29.460 -0.162 0.000 1.381 113 W HN 0.325 nan 8.180 nan 0.000 0.483 114 I N 4.031 124.747 120.570 0.243 0.000 2.321 114 I HA 0.151 4.323 4.170 0.003 0.000 0.291 114 I C 0.767 177.082 176.117 0.329 0.000 0.998 114 I CA -0.460 60.960 61.300 0.200 0.000 1.227 114 I CB 1.368 39.465 38.000 0.162 0.000 1.368 114 I HN 0.399 nan 8.210 nan 0.000 0.466 115 V N 3.355 123.407 119.914 0.231 0.000 3.176 115 V HA 0.842 4.963 4.120 0.003 0.000 0.332 115 V C 0.497 176.634 176.094 0.072 0.000 1.414 115 V CA 0.284 62.779 62.300 0.325 0.000 1.133 115 V CB -0.612 31.444 31.823 0.388 0.000 1.088 115 V HN 1.025 nan 8.190 nan 0.000 0.473 116 G N -0.824 107.723 108.800 -0.423 0.000 2.479 116 G HA2 0.379 4.340 3.960 0.003 0.000 0.686 116 G HA3 0.379 4.340 3.960 0.003 0.000 0.686 116 G C -0.014 174.694 174.900 -0.320 0.000 1.295 116 G CA -0.200 44.479 45.100 -0.702 0.000 0.922 116 G HN 1.178 nan 8.290 nan 0.000 0.582 117 G N -1.071 107.587 108.800 -0.237 0.000 2.574 117 G HA2 0.651 4.612 3.960 0.003 0.000 0.248 117 G HA3 0.651 4.612 3.960 0.003 0.000 0.248 117 G C 1.730 176.526 174.900 -0.173 0.000 1.422 117 G CA 1.229 46.212 45.100 -0.195 0.000 1.051 117 G HN 2.201 nan 8.290 nan 0.000 0.560 118 S N -0.221 115.518 115.700 0.065 0.000 2.380 118 S HA -0.284 4.187 4.470 0.003 0.000 0.229 118 S C 2.540 177.204 174.600 0.107 0.000 1.050 118 S CA 3.354 61.663 58.200 0.181 0.000 1.100 118 S CB -1.089 62.229 63.200 0.196 0.000 0.984 118 S HN 1.099 nan 8.310 nan 0.000 0.434 119 S N 1.079 116.809 115.700 0.050 0.000 2.399 119 S HA -0.044 4.428 4.470 0.003 0.000 0.231 119 S C 1.884 176.497 174.600 0.021 0.000 1.022 119 S CA 1.283 59.504 58.200 0.036 0.000 0.983 119 S CB -1.020 62.195 63.200 0.025 0.000 0.803 119 S HN 0.480 nan 8.310 nan 0.000 0.480 120 V N 0.210 120.108 119.914 -0.026 0.000 2.453 120 V HA -0.072 4.050 4.120 0.003 0.000 0.247 120 V C 2.242 178.346 176.094 0.017 0.000 1.048 120 V CA 1.290 63.561 62.300 -0.049 0.000 1.049 120 V CB -1.110 30.639 31.823 -0.124 0.000 0.672 120 V HN 0.391 nan 8.190 nan 0.000 0.457 121 Y N 0.747 121.102 120.300 0.092 0.000 2.224 121 Y HA -0.155 4.397 4.550 0.002 0.000 0.289 121 Y C 2.545 178.447 175.900 0.004 0.000 1.146 121 Y CA 1.186 59.356 58.100 0.116 0.000 1.182 121 Y CB -0.500 38.092 38.460 0.221 0.000 0.983 121 Y HN 0.136 nan 8.280 nan 0.000 0.524 122 K N 0.562 121.038 120.400 0.127 0.000 1.991 122 K HA -0.240 4.081 4.320 0.003 0.000 0.212 122 K C 1.967 178.604 176.600 0.061 0.000 1.049 122 K CA 1.880 58.190 56.287 0.038 0.000 0.932 122 K CB -0.197 32.319 32.500 0.028 0.000 0.717 122 K HN 0.385 nan 8.250 nan 0.000 0.441 123 E N -0.280 119.961 120.200 0.069 0.000 2.023 123 E HA -0.213 4.139 4.350 0.003 0.000 0.196 123 E C 1.941 178.610 176.600 0.116 0.000 1.003 123 E CA 1.381 57.828 56.400 0.078 0.000 0.809 123 E CB -0.145 29.587 29.700 0.053 0.000 0.755 123 E HN 0.409 nan 8.360 nan 0.000 0.449 124 A N 0.751 123.635 122.820 0.108 0.000 1.930 124 A HA -0.153 4.168 4.320 0.003 0.000 0.217 124 A C 2.105 179.809 177.584 0.199 0.000 1.175 124 A CA 1.280 53.390 52.037 0.121 0.000 0.627 124 A CB -0.429 18.628 19.000 0.095 0.000 0.815 124 A HN 0.185 nan 8.150 nan 0.000 0.443 125 M N -0.690 119.021 119.600 0.185 0.000 2.358 125 M HA -0.124 4.357 4.480 0.003 0.000 0.264 125 M C 1.890 178.336 176.300 0.244 0.000 1.064 125 M CA 1.324 56.754 55.300 0.217 0.000 1.093 125 M CB -0.235 32.413 32.600 0.081 0.000 1.401 125 M HN 0.639 nan 8.290 nan 0.000 0.440 126 N N -1.399 117.408 118.700 0.178 0.000 2.395 126 N HA -0.098 4.644 4.740 0.003 0.000 0.175 126 N C 0.417 176.005 175.510 0.130 0.000 1.029 126 N CA -0.152 52.978 53.050 0.133 0.000 0.897 126 N CB 0.225 38.768 38.487 0.093 0.000 0.991 126 N HN 0.303 nan 8.380 nan 0.000 0.441 127 H N 2.362 121.473 119.070 0.069 0.000 3.216 127 H HA 0.006 4.563 4.556 0.002 0.000 0.283 127 H C -2.215 173.138 175.328 0.042 0.000 0.921 127 H CA -0.926 55.153 56.048 0.050 0.000 1.419 127 H CB 0.548 30.341 29.762 0.053 0.000 1.460 127 H HN 0.178 nan 8.280 nan 0.000 0.553 128 P HA 0.092 nan 4.420 nan 0.000 0.264 128 P C 0.049 177.304 177.300 -0.075 0.000 1.193 128 P CA 0.649 63.658 63.100 -0.152 0.000 0.763 128 P CB 0.702 32.277 31.700 -0.208 0.000 0.810 129 G N 1.279 110.082 108.800 0.005 0.000 2.343 129 G HA2 -0.068 3.893 3.960 0.003 0.000 0.465 129 G HA3 -0.068 3.893 3.960 0.003 0.000 0.465 129 G C -1.595 173.378 174.900 0.121 0.000 1.282 129 G CA -0.904 44.238 45.100 0.069 0.000 0.996 129 G HN 0.709 nan 8.290 nan 0.000 0.521 130 H N -0.314 118.771 119.070 0.026 0.000 2.878 130 H HA 0.578 5.136 4.556 0.003 0.000 0.290 130 H C -0.713 174.650 175.328 0.057 0.000 1.065 130 H CA -0.137 55.927 56.048 0.027 0.000 1.477 130 H CB 0.715 30.491 29.762 0.024 0.000 1.484 130 H HN 0.567 nan 8.280 nan 0.000 0.504 131 L N 5.576 126.763 121.223 -0.060 0.000 2.445 131 L HA 0.386 4.728 4.340 0.003 0.000 0.262 131 L C -1.558 175.318 176.870 0.010 0.000 0.974 131 L CA -0.639 54.159 54.840 -0.070 0.000 0.822 131 L CB 2.045 44.183 42.059 0.131 0.000 1.339 131 L HN 0.608 nan 8.230 nan 0.000 0.409 132 K N 5.026 125.418 120.400 -0.013 0.000 2.259 132 K HA 0.738 5.059 4.320 0.003 0.000 0.249 132 K C -1.558 175.132 176.600 0.149 0.000 0.942 132 K CA -0.650 55.688 56.287 0.085 0.000 0.816 132 K CB 2.067 34.578 32.500 0.018 0.000 1.155 132 K HN 0.406 nan 8.250 nan 0.000 0.428 133 L N 2.448 123.734 121.223 0.105 0.000 2.313 133 L HA 0.485 4.826 4.340 0.003 0.000 0.283 133 L C -0.989 175.901 176.870 0.033 0.000 1.013 133 L CA -0.807 54.110 54.840 0.127 0.000 0.816 133 L CB 0.559 42.624 42.059 0.010 0.000 1.236 133 L HN 0.473 nan 8.230 nan 0.000 0.419 134 F N 2.958 122.982 119.950 0.124 0.000 2.334 134 F HA 0.445 4.973 4.527 0.002 0.000 0.367 134 F C 0.027 175.916 175.800 0.147 0.000 1.115 134 F CA -0.694 57.406 58.000 0.166 0.000 1.116 134 F CB 1.469 40.608 39.000 0.231 0.000 1.230 134 F HN 0.035 nan 8.300 nan 0.000 0.484 135 V N 2.587 122.637 119.914 0.226 0.000 2.409 135 V HA 0.420 4.542 4.120 0.003 0.000 0.291 135 V C -0.042 176.165 176.094 0.188 0.000 1.020 135 V CA -0.763 61.605 62.300 0.114 0.000 0.848 135 V CB 1.675 33.523 31.823 0.042 0.000 0.990 135 V HN 0.664 nan 8.190 nan 0.000 0.430 136 T N 5.568 120.211 114.554 0.149 0.000 2.744 136 T HA 0.417 4.768 4.350 0.003 0.000 0.291 136 T C 0.061 174.723 174.700 -0.063 0.000 0.957 136 T CA -0.632 61.521 62.100 0.088 0.000 1.002 136 T CB 0.571 69.467 68.868 0.048 0.000 0.919 136 T HN 0.388 nan 8.240 nan 0.000 0.468 137 R N 3.305 123.766 120.500 -0.066 0.000 2.204 137 R HA 0.343 4.685 4.340 0.003 0.000 0.341 137 R C -0.518 175.717 176.300 -0.108 0.000 1.035 137 R CA -0.589 55.468 56.100 -0.072 0.000 0.887 137 R CB 0.183 30.469 30.300 -0.022 0.000 1.114 137 R HN 0.594 nan 8.270 nan 0.000 0.473 138 I N 4.437 124.884 120.570 -0.205 0.000 2.256 138 I HA 0.129 4.300 4.170 0.003 0.000 0.294 138 I C 0.725 176.806 176.117 -0.061 0.000 1.127 138 I CA 0.031 61.193 61.300 -0.229 0.000 1.247 138 I CB 0.401 38.001 38.000 -0.667 0.000 1.460 138 I HN 0.346 nan 8.210 nan 0.000 0.511 139 M N 6.328 125.918 119.600 -0.017 0.000 3.447 139 M HA 0.137 4.619 4.480 0.003 0.000 0.217 139 M C -0.064 176.246 176.300 0.016 0.000 1.597 139 M CA 0.954 56.254 55.300 -0.001 0.000 1.695 139 M CB -0.641 31.947 32.600 -0.021 0.000 1.196 139 M HN 0.537 nan 8.290 nan 0.000 0.538 140 Q N 0.346 120.170 119.800 0.040 0.000 2.776 140 Q HA 0.119 4.461 4.340 0.003 0.000 0.248 140 Q C -1.833 174.130 176.000 -0.062 0.000 0.990 140 Q CA -0.640 55.138 55.803 -0.041 0.000 0.953 140 Q CB 1.735 30.425 28.738 -0.081 0.000 1.801 140 Q HN 0.365 nan 8.270 nan 0.000 0.448 141 D N 1.968 122.247 120.400 -0.202 0.000 2.383 141 D HA 0.392 5.033 4.640 0.003 0.000 0.252 141 D C -1.235 174.845 176.300 -0.367 0.000 1.166 141 D CA 1.015 54.927 54.000 -0.148 0.000 0.879 141 D CB 0.324 41.068 40.800 -0.093 0.000 1.164 141 D HN 0.147 nan 8.370 nan 0.000 0.462 142 F N 0.801 120.838 119.950 0.144 0.000 2.565 142 F HA 0.222 4.750 4.527 0.002 0.000 0.313 142 F C 0.351 176.232 175.800 0.134 0.000 1.091 142 F CA -1.093 57.004 58.000 0.162 0.000 0.915 142 F CB 1.587 40.749 39.000 0.269 0.000 1.208 142 F HN 0.161 nan 8.300 nan 0.000 0.453 143 E N 2.295 122.669 120.200 0.289 0.000 2.217 143 E HA 0.442 4.793 4.350 0.003 0.000 0.279 143 E C -1.105 175.572 176.600 0.129 0.000 1.068 143 E CA 0.007 56.515 56.400 0.179 0.000 0.882 143 E CB 0.528 30.305 29.700 0.128 0.000 1.039 143 E HN 0.645 nan 8.360 nan 0.000 0.418 144 S N 3.294 119.046 115.700 0.086 0.000 2.667 144 S HA 0.254 4.725 4.470 0.003 0.000 0.292 144 S C -0.367 174.143 174.600 -0.149 0.000 1.126 144 S CA -0.796 57.339 58.200 -0.108 0.000 0.881 144 S CB 1.377 64.403 63.200 -0.290 0.000 1.132 144 S HN 0.726 nan 8.310 nan 0.000 0.492 145 D N -0.977 119.255 120.400 -0.279 0.000 2.500 145 D HA 0.152 4.793 4.640 0.003 0.000 0.218 145 D C -0.260 175.875 176.300 -0.275 0.000 1.140 145 D CA 0.165 54.091 54.000 -0.125 0.000 0.830 145 D CB 0.196 40.991 40.800 -0.008 0.000 1.055 145 D HN 0.368 nan 8.370 nan 0.000 0.512 146 T N 0.539 114.692 114.554 -0.669 0.000 2.848 146 T HA 0.562 4.914 4.350 0.003 0.000 0.285 146 T C -1.180 173.101 174.700 -0.698 0.000 0.995 146 T CA -0.457 61.379 62.100 -0.439 0.000 0.970 146 T CB 1.174 69.969 68.868 -0.122 0.000 0.976 146 T HN -0.107 nan 8.240 nan 0.000 0.441 147 F N 1.537 121.567 119.950 0.133 0.000 2.593 147 F HA 0.690 5.218 4.527 0.002 0.000 0.320 147 F C -0.317 175.604 175.800 0.201 0.000 1.060 147 F CA -1.541 56.559 58.000 0.167 0.000 0.940 147 F CB 1.111 40.179 39.000 0.114 0.000 1.268 147 F HN 0.470 nan 8.300 nan 0.000 0.475 148 F N 3.551 123.654 119.950 0.256 0.000 2.379 148 F HA 0.622 5.150 4.527 0.003 0.000 0.332 148 F C -2.230 173.639 175.800 0.115 0.000 1.096 148 F CA -2.706 55.375 58.000 0.135 0.000 1.105 148 F CB 0.672 39.681 39.000 0.015 0.000 1.189 148 F HN 0.201 nan 8.300 nan 0.000 0.515 149 P HA 0.028 nan 4.420 nan 0.000 0.271 149 P C -1.132 175.992 177.300 -0.293 0.000 1.233 149 P CA -0.226 62.617 63.100 -0.429 0.000 0.789 149 P CB 0.269 31.653 31.700 -0.527 0.000 0.951 150 E N 1.663 121.777 120.200 -0.145 0.000 2.392 150 E HA 0.087 4.438 4.350 0.003 0.000 0.264 150 E C -0.395 176.135 176.600 -0.117 0.000 1.024 150 E CA 0.008 56.362 56.400 -0.077 0.000 0.903 150 E CB 0.290 29.964 29.700 -0.043 0.000 0.963 150 E HN 0.351 nan 8.360 nan 0.000 0.432 151 I N 2.788 123.293 120.570 -0.107 0.000 2.281 151 I HA -0.005 4.166 4.170 0.003 0.000 0.293 151 I C 0.519 176.617 176.117 -0.033 0.000 1.085 151 I CA -0.597 60.596 61.300 -0.178 0.000 1.257 151 I CB 0.425 38.199 38.000 -0.376 0.000 1.430 151 I HN 0.434 nan 8.210 nan 0.000 0.489 152 D N 6.328 126.776 120.400 0.079 0.000 2.502 152 D HA -0.092 4.549 4.640 0.003 0.000 0.249 152 D C 0.389 176.799 176.300 0.184 0.000 1.188 152 D CA 0.148 54.229 54.000 0.136 0.000 0.890 152 D CB 1.030 41.924 40.800 0.156 0.000 1.140 152 D HN 0.280 nan 8.370 nan 0.000 0.505 153 L N 4.841 126.136 121.223 0.119 0.000 2.688 153 L HA 0.098 4.439 4.340 0.003 0.000 0.234 153 L C 1.166 178.098 176.870 0.104 0.000 1.192 153 L CA 0.560 55.480 54.840 0.134 0.000 0.984 153 L CB -0.435 41.697 42.059 0.122 0.000 1.232 153 L HN 0.482 nan 8.230 nan 0.000 0.465 154 E N -0.380 119.871 120.200 0.085 0.000 2.206 154 E HA -0.025 4.326 4.350 0.003 0.000 0.195 154 E C 1.294 177.912 176.600 0.030 0.000 0.935 154 E CA 0.617 57.047 56.400 0.050 0.000 0.875 154 E CB 0.489 30.210 29.700 0.034 0.000 0.841 154 E HN 0.378 nan 8.360 nan 0.000 0.477 155 K N -0.505 119.912 120.400 0.029 0.000 2.128 155 K HA 0.039 4.360 4.320 0.003 0.000 0.202 155 K C 0.467 176.962 176.600 -0.175 0.000 1.050 155 K CA 0.446 56.682 56.287 -0.086 0.000 0.966 155 K CB 0.175 32.595 32.500 -0.133 0.000 0.759 155 K HN 0.043 nan 8.250 nan 0.000 0.454 156 Y N 1.209 121.559 120.300 0.083 0.000 2.419 156 Y HA 0.253 4.804 4.550 0.003 0.000 0.328 156 Y C 0.277 176.293 175.900 0.194 0.000 1.162 156 Y CA -0.647 57.536 58.100 0.137 0.000 1.174 156 Y CB 1.255 39.777 38.460 0.103 0.000 1.228 156 Y HN -0.267 nan 8.280 nan 0.000 0.473 157 K N 2.929 123.537 120.400 0.348 0.000 2.422 157 K HA 0.382 4.704 4.320 0.003 0.000 0.251 157 K C -1.324 175.372 176.600 0.160 0.000 0.933 157 K CA -0.914 55.519 56.287 0.243 0.000 0.798 157 K CB 2.796 35.370 32.500 0.123 0.000 1.238 157 K HN 0.652 nan 8.250 nan 0.000 0.428 158 L N 3.174 124.385 121.223 -0.019 0.000 2.367 158 L HA 0.270 4.612 4.340 0.003 0.000 0.275 158 L C -0.588 176.184 176.870 -0.164 0.000 1.129 158 L CA -0.522 54.103 54.840 -0.359 0.000 0.839 158 L CB 0.317 42.063 42.059 -0.522 0.000 1.133 158 L HN 0.443 nan 8.230 nan 0.000 0.453 159 L N 7.570 128.701 121.223 -0.153 0.000 2.282 159 L HA 0.287 4.629 4.340 0.003 0.000 0.287 159 L C -1.544 175.310 176.870 -0.026 0.000 1.075 159 L CA -1.660 53.165 54.840 -0.025 0.000 0.839 159 L CB 0.621 42.722 42.059 0.071 0.000 1.219 159 L HN 0.510 nan 8.230 nan 0.000 0.434 160 P HA -0.145 nan 4.420 nan 0.000 0.227 160 P C -0.272 177.038 177.300 0.017 0.000 1.145 160 P CA 1.202 64.293 63.100 -0.016 0.000 0.769 160 P CB 0.059 31.751 31.700 -0.013 0.000 0.769 161 E N -1.582 118.644 120.200 0.043 0.000 2.366 161 E HA 0.372 4.724 4.350 0.003 0.000 0.278 161 E C -1.482 175.199 176.600 0.135 0.000 0.923 161 E CA -0.926 55.515 56.400 0.068 0.000 0.761 161 E CB 1.696 31.412 29.700 0.027 0.000 1.231 161 E HN -0.034 nan 8.360 nan 0.000 0.443 162 Y N 0.921 121.244 120.300 0.038 0.000 2.287 162 Y HA 0.233 4.785 4.550 0.003 0.000 0.321 162 Y C -2.592 173.365 175.900 0.094 0.000 1.173 162 Y CA -1.593 56.547 58.100 0.067 0.000 1.124 162 Y CB 1.954 40.460 38.460 0.076 0.000 1.201 162 Y HN 0.302 nan 8.280 nan 0.000 0.421 163 P HA 0.006 nan 4.420 nan 0.000 0.257 163 P C 0.888 178.315 177.300 0.212 0.000 1.153 163 P CA 2.525 65.572 63.100 -0.089 0.000 0.762 163 P CB 0.329 31.881 31.700 -0.246 0.000 0.743 164 G N 1.686 110.593 108.800 0.178 0.000 2.245 164 G HA2 -0.248 3.714 3.960 0.003 0.000 0.264 164 G HA3 -0.248 3.714 3.960 0.003 0.000 0.264 164 G C 0.058 175.097 174.900 0.231 0.000 0.985 164 G CA 0.088 45.306 45.100 0.197 0.000 0.625 164 G HN 0.575 nan 8.290 nan 0.000 0.536 165 V N 3.024 123.117 119.914 0.300 0.000 2.370 165 V HA 0.486 4.608 4.120 0.003 0.000 0.279 165 V C 1.239 177.454 176.094 0.201 0.000 1.029 165 V CA -0.834 61.617 62.300 0.252 0.000 0.870 165 V CB 1.468 33.476 31.823 0.309 0.000 0.984 165 V HN 0.349 nan 8.190 nan 0.000 0.451 166 L N 3.741 125.078 121.223 0.190 0.000 2.499 166 L HA 0.093 4.435 4.340 0.003 0.000 0.281 166 L C 1.321 178.295 176.870 0.174 0.000 1.234 166 L CA 0.372 55.322 54.840 0.183 0.000 0.839 166 L CB 0.863 43.053 42.059 0.217 0.000 1.104 166 L HN 0.831 nan 8.230 nan 0.000 0.500 167 S N -1.166 114.593 115.700 0.097 0.000 2.527 167 S HA 0.072 4.543 4.470 0.003 0.000 0.227 167 S C 0.328 174.932 174.600 0.007 0.000 1.059 167 S CA -0.343 57.891 58.200 0.056 0.000 0.919 167 S CB 0.376 63.603 63.200 0.045 0.000 0.805 167 S HN 0.619 nan 8.310 nan 0.000 0.500 168 D N 2.074 122.466 120.400 -0.014 0.000 2.312 168 D HA 0.229 4.870 4.640 0.003 0.000 0.248 168 D C -0.177 176.043 176.300 -0.133 0.000 1.086 168 D CA -0.175 53.788 54.000 -0.062 0.000 0.948 168 D CB 1.939 42.707 40.800 -0.054 0.000 1.162 168 D HN 0.094 nan 8.370 nan 0.000 0.446 169 V N 3.140 122.953 119.914 -0.169 0.000 2.509 169 V HA -0.020 4.102 4.120 0.003 0.000 0.297 169 V C -0.145 175.746 176.094 -0.339 0.000 1.014 169 V CA 0.215 62.358 62.300 -0.261 0.000 1.127 169 V CB 0.344 32.045 31.823 -0.202 0.000 0.925 169 V HN 0.360 nan 8.190 nan 0.000 0.480 170 Q N 5.127 124.571 119.800 -0.594 0.000 2.221 170 Q HA 0.538 4.880 4.340 0.003 0.000 0.242 170 Q C -0.451 175.104 176.000 -0.741 0.000 0.940 170 Q CA -0.264 55.097 55.803 -0.737 0.000 0.896 170 Q CB 2.072 30.093 28.738 -1.196 0.000 1.226 170 Q HN 0.951 nan 8.270 nan 0.000 0.463 171 E N 0.768 120.682 120.200 -0.475 0.000 2.304 171 E HA 0.348 4.700 4.350 0.003 0.000 0.277 171 E C -1.714 174.829 176.600 -0.096 0.000 0.898 171 E CA -0.139 56.114 56.400 -0.247 0.000 0.764 171 E CB 1.825 31.436 29.700 -0.149 0.000 1.216 171 E HN 0.571 nan 8.360 nan 0.000 0.419 172 E N 3.223 123.436 120.200 0.022 0.000 2.291 172 E HA 0.219 4.570 4.350 0.003 0.000 0.276 172 E C -1.149 175.479 176.600 0.047 0.000 0.896 172 E CA -0.476 55.957 56.400 0.055 0.000 0.774 172 E CB 0.937 30.711 29.700 0.124 0.000 1.227 172 E HN 0.547 nan 8.360 nan 0.000 0.413 173 K N 2.438 122.854 120.400 0.026 0.000 3.035 173 K HA -0.260 4.061 4.320 0.003 0.000 0.262 173 K C 0.549 177.175 176.600 0.043 0.000 1.024 173 K CA 0.643 56.949 56.287 0.032 0.000 0.748 173 K CB -1.840 30.683 32.500 0.038 0.000 1.247 173 K HN 1.005 nan 8.250 nan 0.000 0.482 174 G N -0.083 108.733 108.800 0.026 0.000 2.160 174 G HA2 -0.299 3.663 3.960 0.003 0.000 0.251 174 G HA3 -0.299 3.663 3.960 0.003 0.000 0.251 174 G C 0.060 174.982 174.900 0.038 0.000 1.008 174 G CA 0.477 45.589 45.100 0.020 0.000 0.724 174 G HN 0.447 nan 8.290 nan 0.000 0.514 175 I N 0.004 120.607 120.570 0.055 0.000 2.389 175 I HA 0.440 4.612 4.170 0.003 0.000 0.288 175 I C 0.237 176.391 176.117 0.062 0.000 0.999 175 I CA -0.880 60.475 61.300 0.091 0.000 1.129 175 I CB 1.722 39.807 38.000 0.142 0.000 1.288 175 I HN -0.060 nan 8.210 nan 0.000 0.444 176 K N 5.808 126.214 120.400 0.011 0.000 2.098 176 K HA 0.686 5.008 4.320 0.003 0.000 0.261 176 K C -1.318 175.260 176.600 -0.038 0.000 0.987 176 K CA -0.388 55.834 56.287 -0.107 0.000 0.916 176 K CB 1.297 33.727 32.500 -0.117 0.000 1.039 176 K HN 0.501 nan 8.250 nan 0.000 0.455 177 Y N -2.029 118.127 120.300 -0.240 0.000 2.620 177 Y HA 0.484 5.036 4.550 0.003 0.000 0.331 177 Y C -1.858 173.787 175.900 -0.425 0.000 1.173 177 Y CA -1.645 56.260 58.100 -0.325 0.000 1.076 177 Y CB 0.732 38.956 38.460 -0.393 0.000 1.336 177 Y HN 0.433 nan 8.280 nan 0.000 0.459 178 K N 1.296 121.538 120.400 -0.263 0.000 2.435 178 K HA 0.725 5.047 4.320 0.003 0.000 0.251 178 K C -1.916 174.497 176.600 -0.311 0.000 0.954 178 K CA -0.727 55.344 56.287 -0.359 0.000 0.820 178 K CB 1.913 34.299 32.500 -0.190 0.000 1.292 178 K HN 0.396 nan 8.250 nan 0.000 0.436 179 F N 1.562 121.481 119.950 -0.051 0.000 2.411 179 F HA 0.342 4.870 4.527 0.002 0.000 0.355 179 F C 0.099 175.874 175.800 -0.042 0.000 1.117 179 F CA -0.455 57.498 58.000 -0.079 0.000 1.139 179 F CB 0.975 39.870 39.000 -0.175 0.000 1.120 179 F HN 0.480 nan 8.300 nan 0.000 0.493 180 E N 1.926 122.238 120.200 0.186 0.000 2.288 180 E HA 0.684 5.036 4.350 0.003 0.000 0.268 180 E C -1.446 175.108 176.600 -0.076 0.000 0.885 180 E CA -1.008 55.400 56.400 0.014 0.000 0.767 180 E CB 3.085 32.791 29.700 0.009 0.000 1.220 180 E HN 0.229 nan 8.360 nan 0.000 0.427 181 V N 2.770 122.509 119.914 -0.292 0.000 2.482 181 V HA 0.331 4.452 4.120 0.003 0.000 0.295 181 V C -1.390 174.463 176.094 -0.402 0.000 1.026 181 V CA -0.863 61.154 62.300 -0.470 0.000 0.856 181 V CB 0.386 31.790 31.823 -0.697 0.000 1.001 181 V HN 0.572 nan 8.190 nan 0.000 0.424 182 Y N 2.242 122.442 120.300 -0.166 0.000 2.446 182 Y HA 0.710 5.262 4.550 0.003 0.000 0.338 182 Y C 0.281 176.233 175.900 0.087 0.000 1.055 182 Y CA -0.685 57.423 58.100 0.013 0.000 1.101 182 Y CB 1.939 40.442 38.460 0.071 0.000 1.221 182 Y HN 0.692 nan 8.280 nan 0.000 0.460 183 E N 2.272 122.673 120.200 0.336 0.000 2.369 183 E HA 0.604 4.956 4.350 0.003 0.000 0.270 183 E C -1.692 175.038 176.600 0.217 0.000 0.909 183 E CA -1.115 55.457 56.400 0.286 0.000 0.775 183 E CB 2.062 31.905 29.700 0.238 0.000 1.270 183 E HN 0.627 nan 8.360 nan 0.000 0.445 184 K N 2.282 122.755 120.400 0.121 0.000 2.527 184 K HA 0.477 4.798 4.320 0.003 0.000 0.260 184 K C -1.320 175.341 176.600 0.102 0.000 0.937 184 K CA -0.738 55.486 56.287 -0.105 0.000 0.826 184 K CB 1.618 33.729 32.500 -0.648 0.000 1.359 184 K HN 0.436 nan 8.250 nan 0.000 0.434 185 N N 0.000 118.705 118.700 0.009 0.000 1.763 185 N HA 0.000 4.742 4.740 0.003 0.000 0.220 185 N CA 0.000 53.059 53.050 0.014 0.000 0.885 185 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667